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 1lhz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 A N 2.127 124.969 122.820 0.036 0.000 2.593 3 A HA 0.936 5.258 4.320 0.003 0.000 0.290 3 A C -1.422 176.185 177.584 0.039 0.000 1.126 3 A CA -0.886 51.184 52.037 0.055 0.000 0.695 3 A CB 1.134 20.178 19.000 0.074 0.000 1.290 3 A HN 0.769 nan 8.150 nan 0.000 0.414 4 L N 0.622 121.868 121.223 0.037 0.000 2.399 4 L HA 0.432 4.774 4.340 0.003 0.000 0.266 4 L C 0.195 177.089 176.870 0.039 0.000 1.114 4 L CA -0.422 54.426 54.840 0.014 0.000 0.804 4 L CB 1.283 43.321 42.059 -0.035 0.000 1.146 4 L HN 0.719 nan 8.230 nan 0.000 0.451 5 T N 2.129 116.707 114.554 0.039 0.000 2.743 5 T HA 0.366 4.718 4.350 0.003 0.000 0.293 5 T C -0.255 174.488 174.700 0.072 0.000 0.945 5 T CA -0.455 61.677 62.100 0.053 0.000 1.030 5 T CB 0.749 69.644 68.868 0.046 0.000 0.912 5 T HN 0.472 nan 8.240 nan 0.000 0.483 6 Q N 2.747 122.597 119.800 0.084 0.000 2.423 6 Q HA 0.458 4.800 4.340 0.003 0.000 0.278 6 Q C -2.455 173.597 176.000 0.086 0.000 1.097 6 Q CA -2.278 53.591 55.803 0.110 0.000 0.809 6 Q CB 2.131 30.950 28.738 0.134 0.000 1.391 6 Q HN 0.412 nan 8.270 nan 0.000 0.428 7 P HA 0.082 nan 4.420 nan 0.000 0.275 7 P C -0.415 176.919 177.300 0.056 0.000 1.228 7 P CA 0.075 63.211 63.100 0.060 0.000 0.786 7 P CB 1.140 32.870 31.700 0.051 0.000 0.927 8 A N 2.812 125.660 122.820 0.046 0.000 1.902 8 A HA -0.019 4.303 4.320 0.003 0.000 0.217 8 A C 1.067 178.674 177.584 0.038 0.000 1.181 8 A CA 1.823 53.884 52.037 0.040 0.000 0.623 8 A CB -0.773 18.249 19.000 0.037 0.000 0.818 8 A HN 0.773 nan 8.150 nan 0.000 0.443 9 S N -2.515 113.208 115.700 0.037 0.000 2.570 9 S HA 0.624 5.096 4.470 0.003 0.000 0.270 9 S C -0.870 173.748 174.600 0.029 0.000 1.149 9 S CA -0.134 58.088 58.200 0.038 0.000 0.837 9 S CB 1.497 64.720 63.200 0.038 0.000 1.124 9 S HN 1.447 nan 8.310 nan 0.000 0.465 10 V N -1.325 118.605 119.914 0.026 0.000 3.147 10 V HA 1.021 5.143 4.120 0.003 0.000 0.306 10 V C -0.554 175.548 176.094 0.014 0.000 1.209 10 V CA -0.374 61.931 62.300 0.008 0.000 1.023 10 V CB 1.174 32.985 31.823 -0.019 0.000 1.059 10 V HN 1.696 nan 8.190 nan 0.000 0.435 11 S N 0.242 115.945 115.700 0.005 0.000 2.570 11 S HA 1.041 5.513 4.470 0.003 0.000 0.270 11 S C -0.296 174.304 174.600 -0.001 0.000 1.149 11 S CA -0.147 58.062 58.200 0.014 0.000 0.837 11 S CB 1.606 64.823 63.200 0.028 0.000 1.124 11 S HN 2.425 nan 8.310 nan 0.000 0.465 12 G N 0.171 108.972 108.800 0.002 0.000 2.559 12 G HA2 0.604 4.566 3.960 0.003 0.000 0.291 12 G HA3 0.604 4.566 3.960 0.003 0.000 0.291 12 G C -1.364 173.535 174.900 -0.003 0.000 1.424 12 G CA -0.666 44.428 45.100 -0.010 0.000 0.786 12 G HN 0.851 nan 8.290 nan 0.000 0.485 13 S N 0.445 116.139 115.700 -0.011 0.000 2.690 13 S HA 0.720 5.193 4.470 0.003 0.000 0.291 13 S C -2.595 171.991 174.600 -0.023 0.000 1.138 13 S CA -0.965 57.229 58.200 -0.010 0.000 1.013 13 S CB 1.851 65.046 63.200 -0.009 0.000 1.053 13 S HN 0.422 nan 8.310 nan 0.000 0.539 14 P HA 0.208 nan 4.420 nan 0.000 0.265 14 P C 0.898 178.176 177.300 -0.038 0.000 1.193 14 P CA 1.047 64.127 63.100 -0.033 0.000 0.765 14 P CB 0.200 31.878 31.700 -0.036 0.000 0.823 15 G N 1.380 110.152 108.800 -0.047 0.000 2.268 15 G HA2 -0.238 3.724 3.960 0.003 0.000 0.240 15 G HA3 -0.238 3.724 3.960 0.003 0.000 0.240 15 G C 0.275 175.141 174.900 -0.058 0.000 1.010 15 G CA -0.227 44.843 45.100 -0.050 0.000 0.618 15 G HN 0.571 nan 8.290 nan 0.000 0.516 16 Q N 0.333 120.099 119.800 -0.056 0.000 2.414 16 Q HA 0.641 4.983 4.340 0.003 0.000 0.206 16 Q C -0.200 175.749 176.000 -0.086 0.000 1.058 16 Q CA 0.270 56.036 55.803 -0.062 0.000 1.025 16 Q CB 0.844 29.552 28.738 -0.050 0.000 1.196 16 Q HN 0.262 nan 8.270 nan 0.000 0.586 17 S N 0.143 115.789 115.700 -0.089 0.000 2.513 17 S HA 0.598 5.070 4.470 0.003 0.000 0.299 17 S C -0.712 173.819 174.600 -0.116 0.000 1.087 17 S CA -0.617 57.513 58.200 -0.117 0.000 1.012 17 S CB 0.831 63.964 63.200 -0.111 0.000 1.044 17 S HN 0.336 nan 8.310 nan 0.000 0.485 18 I N 1.987 122.466 120.570 -0.151 0.000 2.498 18 I HA 0.365 4.537 4.170 0.003 0.000 0.290 18 I C -0.536 175.470 176.117 -0.184 0.000 1.032 18 I CA -0.401 60.809 61.300 -0.149 0.000 1.073 18 I CB 2.409 40.315 38.000 -0.158 0.000 1.251 18 I HN 0.440 nan 8.210 nan 0.000 0.426 19 T N 5.347 119.812 114.554 -0.149 0.000 2.779 19 T HA 0.487 4.839 4.350 0.003 0.000 0.280 19 T C -0.430 174.185 174.700 -0.142 0.000 0.987 19 T CA -0.425 61.577 62.100 -0.162 0.000 0.966 19 T CB 1.845 70.647 68.868 -0.110 0.000 0.933 19 T HN 0.162 nan 8.240 nan 0.000 0.442 20 V N 3.990 123.785 119.914 -0.200 0.000 2.384 20 V HA 0.515 4.637 4.120 0.003 0.000 0.287 20 V C 0.388 176.502 176.094 0.032 0.000 1.020 20 V CA -0.860 61.381 62.300 -0.098 0.000 0.850 20 V CB 1.605 33.332 31.823 -0.160 0.000 0.987 20 V HN 1.062 nan 8.190 nan 0.000 0.436 21 S N 3.242 119.025 115.700 0.138 0.000 2.646 21 S HA 0.633 5.105 4.470 0.003 0.000 0.276 21 S C -0.347 174.442 174.600 0.314 0.000 1.222 21 S CA -0.693 57.632 58.200 0.210 0.000 1.014 21 S CB 1.708 64.978 63.200 0.116 0.000 0.991 21 S HN 0.923 nan 8.310 nan 0.000 0.533 22 c N 2.824 121.593 118.600 0.282 0.000 2.571 22 c HA 0.654 5.226 4.570 0.003 0.000 0.343 22 c C -0.152 173.991 174.090 0.088 0.000 1.082 22 c CA -0.139 56.285 56.329 0.158 0.000 1.339 22 c CB -0.255 42.280 42.510 0.042 0.000 1.893 22 c HN 0.994 nan 8.230 nan 0.000 0.445 23 T N 2.855 117.447 114.554 0.064 0.000 2.943 23 T HA 0.687 5.039 4.350 0.003 0.000 0.284 23 T C 1.048 175.764 174.700 0.027 0.000 1.015 23 T CA 0.799 62.928 62.100 0.047 0.000 1.042 23 T CB 1.453 70.350 68.868 0.048 0.000 1.055 23 T HN 1.890 nan 8.240 nan 0.000 0.500 24 G N 0.402 109.216 108.800 0.024 0.000 2.141 24 G HA2 -0.242 3.720 3.960 0.003 0.000 0.231 24 G HA3 -0.242 3.720 3.960 0.003 0.000 0.231 24 G C 0.937 175.842 174.900 0.009 0.000 0.984 24 G CA 0.157 45.266 45.100 0.016 0.000 0.660 24 G HN 0.617 nan 8.290 nan 0.000 0.525 25 V N 0.677 120.597 119.914 0.010 0.000 2.515 25 V HA 0.101 4.223 4.120 0.003 0.000 0.250 25 V C 2.052 178.164 176.094 0.030 0.000 1.058 25 V CA 2.047 64.350 62.300 0.006 0.000 1.064 25 V CB 0.102 31.930 31.823 0.007 0.000 0.675 25 V HN 0.703 nan 8.190 nan 0.000 0.461 26 S N 0.363 116.085 115.700 0.036 0.000 2.575 26 S HA 0.025 4.497 4.470 0.003 0.000 0.295 26 S C 0.468 175.102 174.600 0.057 0.000 1.267 26 S CA 0.381 58.609 58.200 0.046 0.000 1.074 26 S CB 0.319 63.539 63.200 0.033 0.000 0.829 26 S HN 0.575 nan 8.310 nan 0.000 0.497 27 S N 3.344 119.100 115.700 0.094 0.000 2.608 27 S HA 0.333 4.805 4.470 0.003 0.000 0.261 27 S C 1.089 175.734 174.600 0.076 0.000 1.314 27 S CA -0.491 57.789 58.200 0.133 0.000 0.992 27 S CB 0.141 63.520 63.200 0.299 0.000 0.935 27 S HN 0.709 nan 8.310 nan 0.000 0.564 28 I N 1.763 122.379 120.570 0.077 0.000 4.018 28 I HA 0.184 4.357 4.170 0.003 0.000 0.337 28 I C 0.918 177.050 176.117 0.026 0.000 1.327 28 I CA 0.071 61.395 61.300 0.039 0.000 1.100 28 I CB 0.608 38.627 38.000 0.031 0.000 1.025 28 I HN 0.424 nan 8.210 nan 0.000 0.396 29 V N -0.173 119.759 119.914 0.030 0.000 4.822 29 V HA 0.548 4.670 4.120 0.003 0.000 0.163 29 V C 0.876 176.890 176.094 -0.133 0.000 0.972 29 V CA 0.179 62.469 62.300 -0.015 0.000 1.430 29 V CB 0.470 32.320 31.823 0.044 0.000 2.168 29 V HN 0.160 nan 8.190 nan 0.000 0.434 30 G N 0.715 109.316 108.800 -0.331 0.000 2.467 30 G HA2 0.360 4.322 3.960 0.003 0.000 0.257 30 G HA3 0.360 4.322 3.960 0.003 0.000 0.257 30 G C -0.110 174.408 174.900 -0.637 0.000 1.227 30 G CA 0.229 44.982 45.100 -0.578 0.000 0.835 30 G HN 0.560 nan 8.290 nan 0.000 0.556 31 S N 1.169 116.649 115.700 -0.367 0.000 3.232 31 S HA 0.048 4.520 4.470 0.003 0.000 0.298 31 S C -0.631 173.867 174.600 -0.169 0.000 1.159 31 S CA 0.125 58.209 58.200 -0.194 0.000 1.240 31 S CB -0.601 62.539 63.200 -0.100 0.000 1.584 31 S HN 0.376 nan 8.310 nan 0.000 0.558 32 Y N 2.539 122.861 120.300 0.036 0.000 2.504 32 Y HA 0.218 4.770 4.550 0.003 0.000 0.351 32 Y C 0.860 176.782 175.900 0.036 0.000 0.988 32 Y CA -1.245 56.882 58.100 0.046 0.000 1.239 32 Y CB 0.025 38.533 38.460 0.079 0.000 1.128 32 Y HN 0.360 nan 8.280 nan 0.000 0.525 33 N N 4.153 122.976 118.700 0.204 0.000 2.994 33 N HA 0.200 4.942 4.740 0.003 0.000 0.306 33 N C -0.891 174.685 175.510 0.111 0.000 1.348 33 N CA 0.070 53.193 53.050 0.121 0.000 1.109 33 N CB 0.010 38.542 38.487 0.076 0.000 1.415 33 N HN 0.524 nan 8.380 nan 0.000 0.529 34 L N 1.060 122.359 121.223 0.126 0.000 2.589 34 L HA 0.414 4.756 4.340 0.003 0.000 0.244 34 L C -0.551 176.333 176.870 0.024 0.000 1.159 34 L CA -0.432 54.441 54.840 0.055 0.000 1.074 34 L CB 0.325 42.373 42.059 -0.018 0.000 1.391 34 L HN -0.185 nan 8.230 nan 0.000 0.423 35 V N 0.361 120.285 119.914 0.016 0.000 2.495 35 V HA 0.513 4.635 4.120 0.003 0.000 0.298 35 V C 0.161 176.224 176.094 -0.051 0.000 1.031 35 V CA -0.289 61.980 62.300 -0.052 0.000 0.871 35 V CB 2.093 33.903 31.823 -0.022 0.000 0.988 35 V HN 0.563 nan 8.190 nan 0.000 0.432 36 S N 2.621 118.226 115.700 -0.157 0.000 2.568 36 S HA 0.724 5.196 4.470 0.003 0.000 0.293 36 S C -1.588 172.838 174.600 -0.291 0.000 1.089 36 S CA -0.640 57.483 58.200 -0.129 0.000 0.945 36 S CB 1.710 64.833 63.200 -0.128 0.000 1.077 36 S HN 0.637 nan 8.310 nan 0.000 0.485 37 W N 1.187 122.402 121.300 -0.142 0.000 2.736 37 W HA 0.660 5.322 4.660 0.003 0.000 0.335 37 W C -1.272 175.141 176.519 -0.177 0.000 1.059 37 W CA -0.453 56.893 57.345 0.001 0.000 1.226 37 W CB 0.982 30.483 29.460 0.067 0.000 1.416 37 W HN 0.557 nan 8.180 nan 0.000 0.505 38 Y N 0.972 121.523 120.300 0.419 0.000 2.524 38 Y HA 0.424 4.976 4.550 0.003 0.000 0.344 38 Y C -0.092 175.944 175.900 0.227 0.000 1.012 38 Y CA -1.422 56.849 58.100 0.285 0.000 1.068 38 Y CB 2.098 40.727 38.460 0.283 0.000 1.249 38 Y HN 0.298 nan 8.280 nan 0.000 0.468 39 Q N 2.271 122.166 119.800 0.159 0.000 2.337 39 Q HA 0.410 4.752 4.340 0.003 0.000 0.266 39 Q C -1.570 174.345 176.000 -0.142 0.000 1.023 39 Q CA -0.863 54.793 55.803 -0.245 0.000 0.829 39 Q CB 1.908 30.457 28.738 -0.315 0.000 1.306 39 Q HN 0.800 nan 8.270 nan 0.000 0.449 40 Q N 2.925 122.574 119.800 -0.252 0.000 2.290 40 Q HA 0.277 4.619 4.340 0.003 0.000 0.269 40 Q C -1.610 174.267 176.000 -0.206 0.000 1.016 40 Q CA -0.553 55.193 55.803 -0.094 0.000 0.754 40 Q CB 1.152 29.954 28.738 0.107 0.000 1.247 40 Q HN 0.768 nan 8.270 nan 0.000 0.451 41 H N 3.001 122.057 119.070 -0.024 0.000 2.511 41 H HA 0.320 4.879 4.556 0.004 0.000 0.346 41 H C -2.165 173.167 175.328 0.007 0.000 1.128 41 H CA -1.457 54.584 56.048 -0.011 0.000 1.342 41 H CB 0.841 30.598 29.762 -0.009 0.000 1.470 41 H HN 0.476 nan 8.280 nan 0.000 0.546 42 P HA -0.050 nan 4.420 nan 0.000 0.261 42 P C 0.746 178.089 177.300 0.070 0.000 1.173 42 P CA 1.422 64.574 63.100 0.087 0.000 0.760 42 P CB 0.411 32.161 31.700 0.084 0.000 0.783 43 G N 1.621 110.449 108.800 0.047 0.000 2.168 43 G HA2 -0.274 3.688 3.960 0.003 0.000 0.263 43 G HA3 -0.274 3.688 3.960 0.003 0.000 0.263 43 G C 0.096 175.012 174.900 0.026 0.000 0.977 43 G CA 0.187 45.305 45.100 0.029 0.000 0.659 43 G HN 0.556 nan 8.290 nan 0.000 0.533 44 K N -0.193 120.232 120.400 0.042 0.000 2.350 44 K HA 0.767 5.089 4.320 0.003 0.000 0.241 44 K C 0.374 176.989 176.600 0.025 0.000 0.994 44 K CA -0.326 55.984 56.287 0.038 0.000 0.839 44 K CB 2.013 34.554 32.500 0.068 0.000 1.244 44 K HN 0.438 nan 8.250 nan 0.000 0.443 45 A N 1.965 124.794 122.820 0.015 0.000 2.386 45 A HA 0.361 4.683 4.320 0.003 0.000 0.248 45 A C -2.285 175.311 177.584 0.021 0.000 1.082 45 A CA -1.077 50.957 52.037 -0.005 0.000 0.789 45 A CB -0.496 18.498 19.000 -0.008 0.000 1.025 45 A HN 0.350 nan 8.150 nan 0.000 0.490 46 P HA 0.125 nan 4.420 nan 0.000 0.265 46 P C -0.545 176.858 177.300 0.172 0.000 1.193 46 P CA 0.154 63.295 63.100 0.069 0.000 0.765 46 P CB 0.453 32.115 31.700 -0.064 0.000 0.823 47 K N 3.487 124.007 120.400 0.200 0.000 2.221 47 K HA 0.337 4.659 4.320 0.003 0.000 0.258 47 K C -0.815 175.886 176.600 0.169 0.000 0.944 47 K CA -0.990 55.394 56.287 0.162 0.000 0.823 47 K CB 0.887 33.435 32.500 0.080 0.000 1.113 47 K HN 0.268 nan 8.250 nan 0.000 0.431 48 L N 5.787 127.060 121.223 0.084 0.000 2.418 48 L HA 0.094 4.436 4.340 0.003 0.000 0.274 48 L C 0.351 177.158 176.870 -0.105 0.000 1.135 48 L CA 0.581 55.330 54.840 -0.152 0.000 0.870 48 L CB 0.354 42.336 42.059 -0.129 0.000 1.154 48 L HN 0.841 nan 8.230 nan 0.000 0.462 49 L N 3.057 124.206 121.223 -0.124 0.000 2.362 49 L HA 0.247 4.589 4.340 0.003 0.000 0.204 49 L C 0.555 177.427 176.870 0.003 0.000 1.060 49 L CA 0.737 55.513 54.840 -0.106 0.000 0.827 49 L CB -0.009 41.954 42.059 -0.160 0.000 1.027 49 L HN 0.826 nan 8.230 nan 0.000 0.474 50 T N -2.357 112.237 114.554 0.067 0.000 2.894 50 T HA 0.520 4.872 4.350 0.003 0.000 0.309 50 T C -1.150 173.647 174.700 0.161 0.000 1.208 50 T CA -0.623 61.547 62.100 0.117 0.000 1.016 50 T CB 2.134 71.073 68.868 0.120 0.000 1.192 50 T HN 0.124 nan 8.240 nan 0.000 0.491 51 Y N -0.961 119.340 120.300 0.002 0.000 2.644 51 Y HA 0.765 5.317 4.550 0.003 0.000 0.338 51 Y C 0.150 176.055 175.900 0.008 0.000 1.119 51 Y CA -1.398 56.688 58.100 -0.023 0.000 1.060 51 Y CB 0.695 39.120 38.460 -0.057 0.000 1.294 51 Y HN 0.899 nan 8.280 nan 0.000 0.472 52 E N 1.097 121.343 120.200 0.078 0.000 2.328 52 E HA -0.233 4.119 4.350 0.003 0.000 0.233 52 E C 0.257 176.835 176.600 -0.037 0.000 1.219 52 E CA 1.043 57.446 56.400 0.006 0.000 0.717 52 E CB -1.062 28.625 29.700 -0.021 0.000 1.210 52 E HN 0.839 nan 8.360 nan 0.000 0.381 53 V N -2.244 117.683 119.914 0.021 0.000 0.516 53 V HA -0.513 3.609 4.120 0.003 0.000 0.092 53 V C 1.065 177.186 176.094 0.045 0.000 2.243 53 V CA 2.671 65.008 62.300 0.062 0.000 3.573 53 V CB -1.228 30.623 31.823 0.047 0.000 0.862 53 V HN 0.720 nan 8.190 nan 0.000 0.902 54 N N -0.386 118.286 118.700 -0.046 0.000 2.194 54 N HA 0.233 4.975 4.740 0.003 0.000 0.231 54 N C -0.219 175.199 175.510 -0.152 0.000 1.247 54 N CA -0.270 52.741 53.050 -0.065 0.000 0.884 54 N CB 0.373 38.836 38.487 -0.041 0.000 1.146 54 N HN 0.678 nan 8.380 nan 0.000 0.516 55 K N 0.717 120.916 120.400 -0.334 0.000 2.118 55 K HA 0.413 4.735 4.320 0.003 0.000 0.267 55 K C -0.287 176.085 176.600 -0.381 0.000 0.991 55 K CA -0.536 55.467 56.287 -0.472 0.000 0.916 55 K CB 1.691 33.637 32.500 -0.923 0.000 1.041 55 K HN 0.071 nan 8.250 nan 0.000 0.455 56 R N 2.438 122.858 120.500 -0.135 0.000 2.514 56 R HA 0.345 4.687 4.340 0.003 0.000 0.301 56 R C -2.249 174.155 176.300 0.173 0.000 0.962 56 R CA -1.868 54.255 56.100 0.038 0.000 0.882 56 R CB 1.319 31.649 30.300 0.050 0.000 1.143 56 R HN 0.499 nan 8.270 nan 0.000 0.452 57 P HA 0.090 nan 4.420 nan 0.000 0.274 57 P C -0.589 176.777 177.300 0.110 0.000 1.256 57 P CA -0.418 62.809 63.100 0.212 0.000 0.795 57 P CB 0.635 32.405 31.700 0.117 0.000 1.038 58 S N -0.598 115.150 115.700 0.079 0.000 2.560 58 S HA 0.354 4.826 4.470 0.003 0.000 0.284 58 S C 1.479 176.106 174.600 0.046 0.000 1.327 58 S CA 0.974 59.207 58.200 0.055 0.000 1.055 58 S CB -0.265 62.960 63.200 0.041 0.000 0.868 58 S HN 0.953 nan 8.310 nan 0.000 0.506 59 G N 1.084 109.911 108.800 0.045 0.000 2.217 59 G HA2 -0.241 3.721 3.960 0.003 0.000 0.246 59 G HA3 -0.241 3.721 3.960 0.003 0.000 0.246 59 G C 0.061 174.993 174.900 0.054 0.000 0.990 59 G CA -0.011 45.114 45.100 0.043 0.000 0.627 59 G HN 0.729 nan 8.290 nan 0.000 0.522 60 V N 1.968 121.919 119.914 0.061 0.000 2.432 60 V HA 0.629 4.751 4.120 0.003 0.000 0.275 60 V C 1.218 177.395 176.094 0.138 0.000 1.043 60 V CA 0.259 62.605 62.300 0.076 0.000 0.925 60 V CB 1.444 33.284 31.823 0.030 0.000 0.985 60 V HN 0.626 nan 8.190 nan 0.000 0.466 61 S N 3.006 118.836 115.700 0.216 0.000 2.558 61 S HA -0.043 4.429 4.470 0.003 0.000 0.287 61 S C 1.162 175.890 174.600 0.213 0.000 1.321 61 S CA 0.017 58.343 58.200 0.211 0.000 1.048 61 S CB 0.361 63.701 63.200 0.232 0.000 0.844 61 S HN 0.959 nan 8.310 nan 0.000 0.512 62 D N 3.483 123.942 120.400 0.098 0.000 2.352 62 D HA -0.032 4.611 4.640 0.003 0.000 0.232 62 D C 1.311 177.607 176.300 -0.006 0.000 1.055 62 D CA 0.368 54.402 54.000 0.056 0.000 0.891 62 D CB -0.188 40.626 40.800 0.023 0.000 0.897 62 D HN 0.560 nan 8.370 nan 0.000 0.529 63 R N -0.751 119.711 120.500 -0.063 0.000 2.235 63 R HA 0.082 4.425 4.340 0.003 0.000 0.213 63 R C -0.081 175.973 176.300 -0.410 0.000 1.059 63 R CA 0.305 56.255 56.100 -0.251 0.000 0.997 63 R CB -0.035 30.040 30.300 -0.375 0.000 0.884 63 R HN 0.149 nan 8.270 nan 0.000 0.462 64 F N 0.739 120.659 119.950 -0.050 0.000 2.385 64 F HA 0.205 4.734 4.527 0.003 0.000 0.360 64 F C 0.323 176.069 175.800 -0.090 0.000 1.122 64 F CA -0.613 57.340 58.000 -0.078 0.000 1.090 64 F CB 1.625 40.605 39.000 -0.033 0.000 1.150 64 F HN -0.182 nan 8.300 nan 0.000 0.472 65 S N 1.796 117.497 115.700 0.001 0.000 2.540 65 S HA 0.900 5.372 4.470 0.003 0.000 0.275 65 S C -0.561 173.987 174.600 -0.086 0.000 1.123 65 S CA -0.790 57.393 58.200 -0.028 0.000 0.907 65 S CB 1.673 64.845 63.200 -0.047 0.000 1.081 65 S HN 0.833 nan 8.310 nan 0.000 0.476 66 G N 0.891 109.663 108.800 -0.047 0.000 2.471 66 G HA2 0.774 4.736 3.960 0.003 0.000 0.332 66 G HA3 0.774 4.736 3.960 0.003 0.000 0.332 66 G C -0.569 174.338 174.900 0.012 0.000 1.176 66 G CA -0.554 44.526 45.100 -0.033 0.000 0.949 66 G HN 1.615 nan 8.290 nan 0.000 0.488 67 S N -0.865 114.868 115.700 0.055 0.000 2.656 67 S HA 0.777 5.249 4.470 0.003 0.000 0.273 67 S C -1.095 173.566 174.600 0.101 0.000 1.168 67 S CA -1.015 57.218 58.200 0.055 0.000 0.817 67 S CB 2.324 65.535 63.200 0.018 0.000 1.146 67 S HN 0.925 nan 8.310 nan 0.000 0.475 68 K N -0.151 120.293 120.400 0.074 0.000 2.525 68 K HA 0.666 4.988 4.320 0.003 0.000 0.254 68 K C -1.806 174.826 176.600 0.053 0.000 0.934 68 K CA -0.336 55.999 56.287 0.080 0.000 0.802 68 K CB 2.138 34.685 32.500 0.078 0.000 1.295 68 K HN 0.740 nan 8.250 nan 0.000 0.433 69 S N 3.136 118.868 115.700 0.053 0.000 2.620 69 S HA 0.571 5.043 4.470 0.003 0.000 0.244 69 S C 0.256 174.879 174.600 0.037 0.000 1.192 69 S CA 0.512 58.735 58.200 0.038 0.000 1.148 69 S CB 0.320 63.540 63.200 0.032 0.000 1.106 69 S HN 1.214 nan 8.310 nan 0.000 0.474 70 G N 5.160 113.979 108.800 0.032 0.000 2.565 70 G HA2 -0.359 3.603 3.960 0.003 0.000 0.295 70 G HA3 -0.359 3.603 3.960 0.003 0.000 0.295 70 G C 0.600 175.521 174.900 0.034 0.000 1.165 70 G CA 0.602 45.719 45.100 0.029 0.000 0.977 70 G HN 0.808 nan 8.290 nan 0.000 0.546 71 N N 1.080 119.800 118.700 0.033 0.000 2.383 71 N HA 0.335 5.077 4.740 0.003 0.000 0.192 71 N C 0.321 175.856 175.510 0.042 0.000 1.141 71 N CA 1.357 54.427 53.050 0.034 0.000 0.851 71 N CB 0.121 38.625 38.487 0.028 0.000 0.976 71 N HN 0.645 nan 8.380 nan 0.000 0.465 72 S N -0.954 114.777 115.700 0.052 0.000 2.526 72 S HA 0.836 5.308 4.470 0.003 0.000 0.293 72 S C -1.203 173.456 174.600 0.098 0.000 1.092 72 S CA -0.621 57.622 58.200 0.071 0.000 0.980 72 S CB 1.241 64.481 63.200 0.067 0.000 1.048 72 S HN 0.269 nan 8.310 nan 0.000 0.483 73 A N 2.446 125.355 122.820 0.148 0.000 2.386 73 A HA 0.938 5.260 4.320 0.003 0.000 0.308 73 A C -0.742 177.056 177.584 0.357 0.000 1.128 73 A CA -0.611 51.566 52.037 0.234 0.000 0.789 73 A CB 1.700 20.848 19.000 0.247 0.000 1.325 73 A HN 0.761 nan 8.150 nan 0.000 0.437 74 S N -0.650 115.253 115.700 0.340 0.000 2.564 74 S HA 0.659 5.131 4.470 0.003 0.000 0.274 74 S C -1.533 172.948 174.600 -0.198 0.000 1.124 74 S CA -0.439 57.851 58.200 0.149 0.000 0.869 74 S CB 1.608 64.817 63.200 0.015 0.000 1.105 74 S HN 1.114 nan 8.310 nan 0.000 0.472 75 L N 1.898 122.698 121.223 -0.705 0.000 2.349 75 L HA 0.732 5.074 4.340 0.003 0.000 0.278 75 L C -0.855 175.697 176.870 -0.530 0.000 0.996 75 L CA 0.305 54.554 54.840 -0.985 0.000 0.825 75 L CB 1.686 42.595 42.059 -1.916 0.000 1.243 75 L HN 0.661 nan 8.230 nan 0.000 0.412 76 T N 6.339 120.688 114.554 -0.343 0.000 2.797 76 T HA 0.630 4.983 4.350 0.003 0.000 0.279 76 T C -0.324 174.211 174.700 -0.276 0.000 0.991 76 T CA -0.087 61.854 62.100 -0.264 0.000 0.979 76 T CB 0.908 69.666 68.868 -0.183 0.000 0.943 76 T HN 0.441 nan 8.240 nan 0.000 0.444 77 I N 2.666 123.046 120.570 -0.317 0.000 2.355 77 I HA 0.322 4.494 4.170 0.003 0.000 0.288 77 I C 0.281 176.202 176.117 -0.327 0.000 0.999 77 I CA -0.444 60.596 61.300 -0.434 0.000 1.163 77 I CB 1.498 39.228 38.000 -0.449 0.000 1.316 77 I HN 0.475 nan 8.210 nan 0.000 0.454 78 S N 4.033 119.541 115.700 -0.319 0.000 2.508 78 S HA 0.577 5.049 4.470 0.003 0.000 0.284 78 S C 0.634 175.109 174.600 -0.209 0.000 1.192 78 S CA -0.256 57.814 58.200 -0.217 0.000 1.070 78 S CB 1.511 64.608 63.200 -0.173 0.000 1.004 78 S HN 1.053 nan 8.310 nan 0.000 0.493 79 G N 2.110 110.820 108.800 -0.149 0.000 2.385 79 G HA2 -0.202 3.760 3.960 0.003 0.000 0.294 79 G HA3 -0.202 3.760 3.960 0.003 0.000 0.294 79 G C -0.303 174.522 174.900 -0.124 0.000 1.070 79 G CA -0.630 44.398 45.100 -0.120 0.000 1.172 79 G HN 0.574 nan 8.290 nan 0.000 0.516 80 L N 0.105 121.259 121.223 -0.114 0.000 2.578 80 L HA 0.311 4.653 4.340 0.003 0.000 0.279 80 L C 0.791 177.630 176.870 -0.052 0.000 1.227 80 L CA 1.026 55.812 54.840 -0.091 0.000 0.900 80 L CB 0.500 42.515 42.059 -0.073 0.000 1.144 80 L HN 0.617 nan 8.230 nan 0.000 0.496 81 Q N 2.472 122.257 119.800 -0.025 0.000 2.399 81 Q HA 0.555 4.897 4.340 0.003 0.000 0.276 81 Q C 0.819 176.836 176.000 0.029 0.000 1.098 81 Q CA -0.242 55.560 55.803 -0.001 0.000 0.827 81 Q CB 1.638 30.382 28.738 0.011 0.000 1.386 81 Q HN 0.748 nan 8.270 nan 0.000 0.443 82 A N 1.249 124.076 122.820 0.012 0.000 1.986 82 A HA -0.247 4.075 4.320 0.003 0.000 0.220 82 A C 1.371 179.003 177.584 0.079 0.000 1.171 82 A CA 1.963 54.015 52.037 0.024 0.000 0.640 82 A CB -0.379 18.604 19.000 -0.029 0.000 0.811 82 A HN 0.812 nan 8.150 nan 0.000 0.451 83 E N 0.675 120.927 120.200 0.088 0.000 2.409 83 E HA -0.102 4.250 4.350 0.003 0.000 0.198 83 E C 0.844 177.620 176.600 0.293 0.000 1.024 83 E CA 1.014 57.503 56.400 0.149 0.000 0.861 83 E CB -0.181 29.585 29.700 0.110 0.000 0.788 83 E HN 0.567 nan 8.360 nan 0.000 0.521 84 D N 0.792 121.343 120.400 0.252 0.000 2.347 84 D HA -0.074 4.568 4.640 0.003 0.000 0.215 84 D C 0.158 176.654 176.300 0.326 0.000 0.976 84 D CA 0.308 54.512 54.000 0.341 0.000 0.884 84 D CB -0.095 40.851 40.800 0.244 0.000 0.915 84 D HN 0.287 nan 8.370 nan 0.000 0.526 85 E N 0.553 120.898 120.200 0.241 0.000 2.406 85 E HA 0.293 4.645 4.350 0.003 0.000 0.258 85 E C -0.482 176.206 176.600 0.146 0.000 1.043 85 E CA -0.247 56.274 56.400 0.202 0.000 0.929 85 E CB 0.301 30.106 29.700 0.174 0.000 0.969 85 E HN 0.133 nan 8.360 nan 0.000 0.462 86 A N 4.478 127.351 122.820 0.088 0.000 2.361 86 A HA 0.280 4.602 4.320 0.003 0.000 0.297 86 A C -1.716 175.781 177.584 -0.146 0.000 1.036 86 A CA -0.943 50.988 52.037 -0.176 0.000 0.589 86 A CB 0.889 19.487 19.000 -0.669 0.000 1.418 86 A HN 0.570 nan 8.150 nan 0.000 0.539 87 D N 0.007 120.232 120.400 -0.291 0.000 2.163 87 D HA 0.643 5.285 4.640 0.003 0.000 0.248 87 D C -1.473 174.539 176.300 -0.480 0.000 1.035 87 D CA 0.667 54.525 54.000 -0.236 0.000 0.872 87 D CB 1.035 41.739 40.800 -0.160 0.000 1.183 87 D HN 0.348 nan 8.370 nan 0.000 0.445 88 Y N 0.859 121.057 120.300 -0.171 0.000 2.409 88 Y HA 0.434 4.986 4.550 0.003 0.000 0.343 88 Y C -0.610 175.240 175.900 -0.083 0.000 0.973 88 Y CA -0.818 57.298 58.100 0.028 0.000 1.064 88 Y CB 1.433 39.986 38.460 0.156 0.000 1.207 88 Y HN 0.233 nan 8.280 nan 0.000 0.452 89 Y N 1.332 121.930 120.300 0.497 0.000 2.442 89 Y HA 0.560 5.112 4.550 0.003 0.000 0.344 89 Y C -0.063 175.965 175.900 0.212 0.000 0.976 89 Y CA -1.406 56.909 58.100 0.359 0.000 1.040 89 Y CB 1.498 40.161 38.460 0.338 0.000 1.228 89 Y HN 0.781 nan 8.280 nan 0.000 0.451 90 c N 0.302 118.829 118.600 -0.123 0.000 2.345 90 c HA 0.985 5.557 4.570 0.003 0.000 0.370 90 c C 0.058 173.892 174.090 -0.427 0.000 1.209 90 c CA -0.785 55.071 56.329 -0.788 0.000 2.133 90 c CB 0.891 42.521 42.510 -1.466 0.000 2.293 90 c HN 0.934 nan 8.230 nan 0.000 0.544 91 S N 0.175 115.555 115.700 -0.532 0.000 2.570 91 S HA 0.780 5.252 4.470 0.003 0.000 0.270 91 S C -1.048 173.326 174.600 -0.377 0.000 1.149 91 S CA -0.208 57.603 58.200 -0.647 0.000 0.837 91 S CB 1.491 63.996 63.200 -1.159 0.000 1.124 91 S HN 1.704 nan 8.310 nan 0.000 0.465 92 S N 0.227 115.758 115.700 -0.282 0.000 2.536 92 S HA 0.526 4.998 4.470 0.003 0.000 0.271 92 S C -1.801 172.763 174.600 -0.060 0.000 1.134 92 S CA -0.498 57.626 58.200 -0.127 0.000 0.897 92 S CB 1.137 64.279 63.200 -0.097 0.000 1.094 92 S HN 0.773 nan 8.310 nan 0.000 0.473 93 Y N 3.344 123.538 120.300 -0.177 0.000 2.971 93 Y HA 0.223 4.775 4.550 0.004 0.000 0.384 93 Y C 0.776 176.559 175.900 -0.195 0.000 1.166 93 Y CA -0.500 57.459 58.100 -0.234 0.000 1.973 93 Y CB -0.756 37.470 38.460 -0.389 0.000 2.082 93 Y HN 0.761 nan 8.280 nan 0.000 0.420 94 D N 0.521 120.829 120.400 -0.153 0.000 2.505 94 D HA -0.142 4.500 4.640 0.003 0.000 0.229 94 D C 1.681 177.947 176.300 -0.058 0.000 1.215 94 D CA 1.277 55.229 54.000 -0.079 0.000 0.880 94 D CB 0.905 41.652 40.800 -0.088 0.000 1.228 94 D HN 0.600 nan 8.370 nan 0.000 0.497 95 G N 0.830 109.644 108.800 0.024 0.000 2.586 95 G HA2 -0.177 3.785 3.960 0.003 0.000 0.215 95 G HA3 -0.177 3.785 3.960 0.003 0.000 0.215 95 G C 0.777 175.674 174.900 -0.005 0.000 1.128 95 G CA 0.554 45.685 45.100 0.051 0.000 0.774 95 G HN 0.425 nan 8.290 nan 0.000 0.543 96 S N 1.277 116.942 115.700 -0.058 0.000 2.670 96 S HA 0.254 4.726 4.470 0.003 0.000 0.328 96 S C 0.896 175.435 174.600 -0.102 0.000 1.179 96 S CA -0.381 57.775 58.200 -0.073 0.000 1.194 96 S CB -0.501 62.645 63.200 -0.090 0.000 1.359 96 S HN 0.324 nan 8.310 nan 0.000 0.555 97 S N 4.279 119.949 115.700 -0.050 0.000 4.232 97 S HA -0.120 4.353 4.470 0.003 0.000 0.501 97 S C 0.728 175.276 174.600 -0.087 0.000 0.873 97 S CA 0.808 58.986 58.200 -0.036 0.000 1.564 97 S CB -0.863 62.331 63.200 -0.009 0.000 1.069 97 S HN 0.929 nan 8.310 nan 0.000 0.541 98 T N 1.614 116.080 114.554 -0.146 0.000 3.501 98 T HA -0.152 4.200 4.350 0.003 0.000 0.411 98 T C -0.286 174.229 174.700 -0.309 0.000 0.766 98 T CA 0.923 62.901 62.100 -0.203 0.000 2.129 98 T CB -1.173 67.676 68.868 -0.032 0.000 1.711 98 T HN 0.729 nan 8.240 nan 0.000 0.712 99 S N 0.132 115.494 115.700 -0.562 0.000 2.543 99 S HA 0.647 5.119 4.470 0.003 0.000 0.273 99 S C -0.812 173.493 174.600 -0.491 0.000 1.152 99 S CA -0.499 57.466 58.200 -0.391 0.000 0.910 99 S CB 2.081 65.157 63.200 -0.206 0.000 1.105 99 S HN 0.750 nan 8.310 nan 0.000 0.465 100 V N 5.278 125.034 119.914 -0.263 0.000 2.435 100 V HA 0.828 4.951 4.120 0.003 0.000 0.290 100 V C -0.351 175.712 176.094 -0.051 0.000 1.030 100 V CA -0.296 61.913 62.300 -0.151 0.000 0.881 100 V CB 1.456 33.292 31.823 0.022 0.000 0.983 100 V HN 0.753 nan 8.190 nan 0.000 0.445 101 V N 7.859 127.716 119.914 -0.094 0.000 2.483 101 V HA 0.653 4.775 4.120 0.003 0.000 0.295 101 V C -0.899 175.136 176.094 -0.099 0.000 1.035 101 V CA -0.371 61.914 62.300 -0.025 0.000 0.896 101 V CB 1.664 33.464 31.823 -0.040 0.000 0.986 101 V HN 0.786 nan 8.190 nan 0.000 0.447 102 F N 3.478 123.396 119.950 -0.054 0.000 2.483 102 F HA 0.811 5.339 4.527 0.003 0.000 0.329 102 F C 1.014 176.812 175.800 -0.002 0.000 1.064 102 F CA 0.230 58.203 58.000 -0.045 0.000 0.986 102 F CB 1.944 40.888 39.000 -0.094 0.000 1.218 102 F HN 0.690 nan 8.300 nan 0.000 0.484 103 G N -0.101 108.832 108.800 0.221 0.000 2.504 103 G HA2 0.404 4.366 3.960 0.003 0.000 0.288 103 G HA3 0.404 4.366 3.960 0.003 0.000 0.288 103 G C 0.844 175.921 174.900 0.295 0.000 1.182 103 G CA -0.294 44.913 45.100 0.179 0.000 0.894 103 G HN 0.920 nan 8.290 nan 0.000 0.521 104 G N -1.143 107.777 108.800 0.200 0.000 2.598 104 G HA2 0.454 4.416 3.960 0.003 0.000 0.215 104 G HA3 0.454 4.416 3.960 0.003 0.000 0.215 104 G C 0.978 176.013 174.900 0.226 0.000 1.131 104 G CA 0.949 46.170 45.100 0.202 0.000 0.785 104 G HN 1.966 nan 8.290 nan 0.000 0.539 105 G N -1.902 106.975 108.800 0.128 0.000 2.788 105 G HA2 0.198 4.160 3.960 0.003 0.000 0.686 105 G HA3 0.198 4.160 3.960 0.003 0.000 0.686 105 G C -0.626 174.192 174.900 -0.137 0.000 1.147 105 G CA -0.387 44.527 45.100 -0.310 0.000 0.755 105 G HN 0.606 nan 8.290 nan 0.000 0.634 106 T N 2.115 116.584 114.554 -0.141 0.000 2.879 106 T HA 0.545 4.897 4.350 0.003 0.000 0.290 106 T C 0.074 174.800 174.700 0.044 0.000 0.993 106 T CA -0.664 61.446 62.100 0.017 0.000 0.975 106 T CB 1.820 70.752 68.868 0.107 0.000 0.981 106 T HN 0.707 nan 8.240 nan 0.000 0.439 107 K N 3.702 124.130 120.400 0.047 0.000 2.248 107 K HA 0.510 4.833 4.320 0.003 0.000 0.281 107 K C -0.842 175.822 176.600 0.106 0.000 1.054 107 K CA -0.649 55.681 56.287 0.071 0.000 0.903 107 K CB 0.670 33.200 32.500 0.050 0.000 1.077 107 K HN 0.524 nan 8.250 nan 0.000 0.474 108 L N 4.279 125.603 121.223 0.167 0.000 2.272 108 L HA 0.366 4.708 4.340 0.003 0.000 0.289 108 L C -0.985 175.961 176.870 0.127 0.000 1.032 108 L CA -0.220 54.703 54.840 0.140 0.000 0.810 108 L CB 1.628 43.800 42.059 0.189 0.000 1.205 108 L HN 0.630 nan 8.230 nan 0.000 0.422 109 T N 4.101 118.710 114.554 0.091 0.000 2.794 109 T HA 0.364 4.716 4.350 0.003 0.000 0.280 109 T C -0.359 174.393 174.700 0.086 0.000 0.987 109 T CA -0.339 61.820 62.100 0.099 0.000 0.993 109 T CB 1.718 70.639 68.868 0.087 0.000 0.939 109 T HN 0.299 nan 8.240 nan 0.000 0.449 110 V N 5.720 125.694 119.914 0.101 0.000 2.320 110 V HA 0.304 4.426 4.120 0.003 0.000 0.265 110 V C 0.359 176.503 176.094 0.083 0.000 1.048 110 V CA -0.508 61.835 62.300 0.071 0.000 0.865 110 V CB -0.027 31.832 31.823 0.059 0.000 1.043 110 V HN 0.721 nan 8.190 nan 0.000 0.474 111 L N 3.366 124.629 121.223 0.066 0.000 2.479 111 L HA 0.550 4.892 4.340 0.003 0.000 0.249 111 L C 1.568 178.471 176.870 0.054 0.000 1.178 111 L CA 0.297 55.184 54.840 0.079 0.000 0.811 111 L CB 0.206 42.300 42.059 0.059 0.000 1.187 111 L HN 0.779 nan 8.230 nan 0.000 0.480 112 G N 0.129 108.969 108.800 0.067 0.000 2.258 112 G HA2 -0.267 3.695 3.960 0.003 0.000 0.274 112 G HA3 -0.267 3.695 3.960 0.003 0.000 0.274 112 G C 0.180 175.079 174.900 -0.001 0.000 1.021 112 G CA 0.079 45.203 45.100 0.040 0.000 0.798 112 G HN 0.629 nan 8.290 nan 0.000 0.507 113 Q N 0.591 120.363 119.800 -0.046 0.000 2.340 113 Q HA 0.392 4.734 4.340 0.003 0.000 0.249 113 Q C -1.724 174.187 176.000 -0.148 0.000 0.957 113 Q CA -1.421 54.257 55.803 -0.208 0.000 0.882 113 Q CB 0.889 29.297 28.738 -0.549 0.000 1.235 113 Q HN 0.346 nan 8.270 nan 0.000 0.439 114 P HA -0.041 nan 4.420 nan 0.000 0.265 114 P C -0.786 176.564 177.300 0.082 0.000 1.193 114 P CA 0.126 63.220 63.100 -0.010 0.000 0.765 114 P CB 0.654 32.345 31.700 -0.016 0.000 0.823 115 K N 1.581 122.084 120.400 0.171 0.000 2.326 115 K HA 0.464 4.786 4.320 0.003 0.000 0.275 115 K C 0.172 176.923 176.600 0.251 0.000 1.018 115 K CA -0.160 56.300 56.287 0.288 0.000 0.962 115 K CB 0.783 33.408 32.500 0.209 0.000 0.953 115 K HN 0.604 nan 8.250 nan 0.000 0.475 116 A N 1.540 124.568 122.820 0.347 0.000 2.353 116 A HA 0.590 4.912 4.320 0.003 0.000 0.299 116 A C -0.462 177.269 177.584 0.244 0.000 1.089 116 A CA -0.731 51.452 52.037 0.244 0.000 0.736 116 A CB 1.209 20.333 19.000 0.206 0.000 1.195 116 A HN 0.688 nan 8.150 nan 0.000 0.447 117 A N 4.186 127.111 122.820 0.174 0.000 2.407 117 A HA 0.674 4.996 4.320 0.003 0.000 0.248 117 A C -2.159 175.441 177.584 0.026 0.000 1.082 117 A CA -1.076 51.033 52.037 0.120 0.000 0.785 117 A CB -0.338 18.725 19.000 0.105 0.000 1.020 117 A HN 0.613 nan 8.150 nan 0.000 0.489 118 P HA 0.214 nan 4.420 nan 0.000 0.277 118 P C -0.583 176.723 177.300 0.010 0.000 1.240 118 P CA -0.215 62.871 63.100 -0.023 0.000 0.798 118 P CB 1.005 32.557 31.700 -0.246 0.000 0.979 119 S N 0.785 116.520 115.700 0.058 0.000 2.475 119 S HA 0.348 4.820 4.470 0.003 0.000 0.281 119 S C 0.028 174.646 174.600 0.030 0.000 1.198 119 S CA -0.531 57.693 58.200 0.040 0.000 1.063 119 S CB 0.457 63.692 63.200 0.058 0.000 0.972 119 S HN 0.195 nan 8.310 nan 0.000 0.486 120 V N 3.914 123.826 119.914 -0.003 0.000 2.409 120 V HA 0.517 4.639 4.120 0.003 0.000 0.291 120 V C -0.129 175.955 176.094 -0.016 0.000 1.020 120 V CA -0.595 61.695 62.300 -0.016 0.000 0.848 120 V CB 1.726 33.509 31.823 -0.066 0.000 0.990 120 V HN 0.887 nan 8.190 nan 0.000 0.430 121 T N 6.090 120.658 114.554 0.024 0.000 2.840 121 T HA 0.548 4.900 4.350 0.003 0.000 0.287 121 T C -0.806 173.889 174.700 -0.008 0.000 0.991 121 T CA -0.336 61.737 62.100 -0.044 0.000 0.964 121 T CB 1.518 70.371 68.868 -0.026 0.000 0.954 121 T HN 0.376 nan 8.240 nan 0.000 0.438 122 L N 4.294 125.438 121.223 -0.131 0.000 2.282 122 L HA 0.699 5.041 4.340 0.003 0.000 0.288 122 L C -1.602 175.215 176.870 -0.088 0.000 1.033 122 L CA -0.655 54.191 54.840 0.010 0.000 0.807 122 L CB 0.095 42.157 42.059 0.004 0.000 1.209 122 L HN 0.491 nan 8.230 nan 0.000 0.423 123 F N 6.516 126.511 119.950 0.074 0.000 2.458 123 F HA 0.637 5.166 4.527 0.003 0.000 0.336 123 F C -1.941 173.857 175.800 -0.003 0.000 1.114 123 F CA -2.120 55.903 58.000 0.039 0.000 0.987 123 F CB 1.071 40.082 39.000 0.017 0.000 1.130 123 F HN 0.421 nan 8.300 nan 0.000 0.458 124 P HA 0.296 nan 4.420 nan 0.000 0.278 124 P C -2.775 174.397 177.300 -0.214 0.000 1.266 124 P CA -1.923 61.108 63.100 -0.114 0.000 0.807 124 P CB 0.426 32.170 31.700 0.073 0.000 1.094 125 P HA 0.039 nan 4.420 nan 0.000 0.268 125 P C 0.194 177.393 177.300 -0.168 0.000 1.205 125 P CA 0.280 63.151 63.100 -0.382 0.000 0.771 125 P CB 0.046 31.377 31.700 -0.615 0.000 0.858 126 S N 0.916 116.558 115.700 -0.098 0.000 2.603 126 S HA 0.149 4.621 4.470 0.003 0.000 0.268 126 S C 1.338 175.926 174.600 -0.020 0.000 1.317 126 S CA -0.402 57.779 58.200 -0.032 0.000 1.012 126 S CB 0.615 63.800 63.200 -0.026 0.000 0.926 126 S HN 0.324 nan 8.310 nan 0.000 0.539 127 S N 0.926 116.633 115.700 0.012 0.000 2.368 127 S HA -0.112 4.360 4.470 0.003 0.000 0.225 127 S C 1.956 176.560 174.600 0.006 0.000 1.030 127 S CA 1.081 59.295 58.200 0.023 0.000 0.999 127 S CB -0.498 62.722 63.200 0.032 0.000 0.844 127 S HN 0.738 nan 8.310 nan 0.000 0.459 128 E N 1.051 121.248 120.200 -0.005 0.000 2.070 128 E HA -0.200 4.152 4.350 0.003 0.000 0.197 128 E C 2.104 178.690 176.600 -0.024 0.000 1.004 128 E CA 1.039 57.431 56.400 -0.013 0.000 0.805 128 E CB -0.315 29.373 29.700 -0.019 0.000 0.744 128 E HN 0.598 nan 8.360 nan 0.000 0.451 129 E N 0.425 120.600 120.200 -0.040 0.000 2.072 129 E HA -0.114 4.238 4.350 0.003 0.000 0.191 129 E C 2.403 178.977 176.600 -0.043 0.000 0.985 129 E CA 0.331 56.698 56.400 -0.055 0.000 0.801 129 E CB 0.000 29.647 29.700 -0.089 0.000 0.750 129 E HN 0.175 nan 8.360 nan 0.000 0.452 130 L N 0.626 121.830 121.223 -0.032 0.000 2.079 130 L HA -0.235 4.107 4.340 0.003 0.000 0.210 130 L C 2.467 179.342 176.870 0.009 0.000 1.081 130 L CA 1.250 56.089 54.840 -0.002 0.000 0.752 130 L CB -0.351 41.729 42.059 0.035 0.000 0.896 130 L HN 0.171 nan 8.230 nan 0.000 0.433 131 Q N -0.418 119.385 119.800 0.005 0.000 2.364 131 Q HA -0.076 4.266 4.340 0.003 0.000 0.207 131 Q C 1.784 177.784 176.000 0.000 0.000 0.970 131 Q CA 1.027 56.834 55.803 0.007 0.000 0.888 131 Q CB -0.058 28.684 28.738 0.006 0.000 0.951 131 Q HN 0.523 nan 8.270 nan 0.000 0.469 132 A N 0.780 123.595 122.820 -0.009 0.000 2.379 132 A HA 0.090 4.412 4.320 0.003 0.000 0.236 132 A C 0.303 177.881 177.584 -0.010 0.000 1.272 132 A CA -0.120 51.909 52.037 -0.013 0.000 0.886 132 A CB -0.035 18.952 19.000 -0.023 0.000 0.962 132 A HN 0.413 nan 8.150 nan 0.000 0.504 133 N N -0.259 118.439 118.700 -0.003 0.000 2.740 133 N HA -0.176 4.566 4.740 0.003 0.000 0.248 133 N C -0.303 175.204 175.510 -0.005 0.000 1.062 133 N CA 1.532 54.585 53.050 0.004 0.000 0.704 133 N CB -1.176 37.316 38.487 0.007 0.000 0.968 133 N HN 0.851 nan 8.380 nan 0.000 0.547 134 K N -1.487 118.900 120.400 -0.022 0.000 2.512 134 K HA 0.844 5.166 4.320 0.003 0.000 0.263 134 K C -1.578 174.975 176.600 -0.079 0.000 0.966 134 K CA -0.679 55.583 56.287 -0.042 0.000 0.851 134 K CB 1.930 34.401 32.500 -0.049 0.000 1.395 134 K HN 0.144 nan 8.250 nan 0.000 0.440 135 A N 1.549 124.301 122.820 -0.114 0.000 2.414 135 A HA 0.531 4.853 4.320 0.003 0.000 0.286 135 A C -1.255 176.178 177.584 -0.250 0.000 1.073 135 A CA -0.608 51.297 52.037 -0.219 0.000 0.727 135 A CB 1.627 20.484 19.000 -0.238 0.000 1.215 135 A HN 0.619 nan 8.150 nan 0.000 0.430 136 T N 3.005 117.401 114.554 -0.263 0.000 2.841 136 T HA 0.623 4.975 4.350 0.003 0.000 0.283 136 T C -0.439 174.111 174.700 -0.250 0.000 1.000 136 T CA -0.279 61.688 62.100 -0.221 0.000 0.977 136 T CB 1.015 69.794 68.868 -0.148 0.000 0.979 136 T HN 0.482 nan 8.240 nan 0.000 0.446 137 L N 2.753 123.840 121.223 -0.228 0.000 2.317 137 L HA 0.813 5.155 4.340 0.003 0.000 0.281 137 L C -0.385 176.566 176.870 0.135 0.000 1.024 137 L CA -1.121 53.666 54.840 -0.088 0.000 0.810 137 L CB 1.792 43.791 42.059 -0.100 0.000 1.240 137 L HN 0.352 nan 8.230 nan 0.000 0.427 138 V N 3.008 123.082 119.914 0.268 0.000 2.588 138 V HA 0.414 4.536 4.120 0.003 0.000 0.304 138 V C -1.058 175.312 176.094 0.461 0.000 1.042 138 V CA -0.506 61.995 62.300 0.335 0.000 0.877 138 V CB 1.833 33.712 31.823 0.093 0.000 0.996 138 V HN 0.919 nan 8.190 nan 0.000 0.425 139 c N 8.180 127.048 118.600 0.447 0.000 2.239 139 c HA 0.663 5.235 4.570 0.003 0.000 0.323 139 c C -0.329 173.887 174.090 0.210 0.000 1.205 139 c CA -0.805 55.664 56.329 0.234 0.000 1.584 139 c CB -0.317 42.160 42.510 -0.056 0.000 2.201 139 c HN 0.918 nan 8.230 nan 0.000 0.475 140 L N 7.606 128.978 121.223 0.248 0.000 2.276 140 L HA 0.650 4.992 4.340 0.003 0.000 0.286 140 L C -0.557 176.402 176.870 0.149 0.000 1.061 140 L CA 0.327 55.293 54.840 0.210 0.000 0.807 140 L CB 0.719 42.949 42.059 0.284 0.000 1.177 140 L HN 0.621 nan 8.230 nan 0.000 0.429 141 I N 5.155 125.811 120.570 0.143 0.000 2.382 141 I HA 0.485 4.657 4.170 0.003 0.000 0.285 141 I C -0.113 176.186 176.117 0.303 0.000 1.007 141 I CA 0.106 61.479 61.300 0.121 0.000 1.142 141 I CB 1.489 39.471 38.000 -0.030 0.000 1.289 141 I HN 0.711 nan 8.210 nan 0.000 0.453 142 S N 2.666 118.533 115.700 0.277 0.000 2.704 142 S HA 0.531 5.004 4.470 0.003 0.000 0.296 142 S C -0.451 174.315 174.600 0.276 0.000 1.138 142 S CA -0.777 57.592 58.200 0.283 0.000 0.875 142 S CB 1.742 65.035 63.200 0.155 0.000 1.151 142 S HN 0.650 nan 8.310 nan 0.000 0.500 143 D N 0.476 120.955 120.400 0.131 0.000 2.701 143 D HA -0.148 4.494 4.640 0.003 0.000 0.235 143 D C -0.292 176.095 176.300 0.145 0.000 1.155 143 D CA 1.301 55.348 54.000 0.079 0.000 0.649 143 D CB -1.833 39.012 40.800 0.075 0.000 1.050 143 D HN 0.546 nan 8.370 nan 0.000 0.425 144 F N -1.250 118.735 119.950 0.058 0.000 2.497 144 F HA 0.771 5.300 4.527 0.003 0.000 0.331 144 F C -0.467 175.470 175.800 0.227 0.000 1.060 144 F CA -1.545 56.437 58.000 -0.030 0.000 0.989 144 F CB 1.253 40.019 39.000 -0.391 0.000 1.245 144 F HN -0.085 nan 8.300 nan 0.000 0.486 145 Y N 1.603 122.087 120.300 0.307 0.000 2.337 145 Y HA 0.349 4.901 4.550 0.003 0.000 0.318 145 Y C -3.009 173.149 175.900 0.431 0.000 1.258 145 Y CA -2.225 56.076 58.100 0.335 0.000 1.132 145 Y CB 1.702 40.291 38.460 0.216 0.000 1.307 145 Y HN 0.564 nan 8.280 nan 0.000 0.428 146 P HA 0.129 nan 4.420 nan 0.000 0.271 146 P C 0.427 177.576 177.300 -0.253 0.000 1.244 146 P CA 0.316 62.964 63.100 -0.754 0.000 0.793 146 P CB 0.862 32.274 31.700 -0.480 0.000 0.984 147 G N -0.309 108.050 108.800 -0.735 0.000 3.375 147 G HA2 0.339 4.301 3.960 0.003 0.000 0.247 147 G HA3 0.339 4.301 3.960 0.003 0.000 0.247 147 G C 0.303 175.111 174.900 -0.152 0.000 1.343 147 G CA -0.010 44.593 45.100 -0.829 0.000 1.368 147 G HN 0.740 nan 8.290 nan 0.000 0.549 148 A N -0.497 122.359 122.820 0.060 0.000 2.355 148 A HA 0.831 5.153 4.320 0.003 0.000 0.317 148 A C -1.137 176.499 177.584 0.087 0.000 1.094 148 A CA -0.682 51.379 52.037 0.039 0.000 0.764 148 A CB 2.561 21.534 19.000 -0.045 0.000 1.230 148 A HN 0.592 nan 8.150 nan 0.000 0.448 149 V N 1.093 121.001 119.914 -0.009 0.000 3.077 149 V HA 0.661 4.783 4.120 0.003 0.000 0.299 149 V C -0.702 175.342 176.094 -0.085 0.000 1.276 149 V CA -0.231 61.999 62.300 -0.117 0.000 0.993 149 V CB 2.769 34.329 31.823 -0.438 0.000 1.076 149 V HN 1.017 nan 8.190 nan 0.000 0.434 150 T N 4.044 118.547 114.554 -0.086 0.000 2.807 150 T HA 0.716 5.068 4.350 0.003 0.000 0.279 150 T C -0.996 173.658 174.700 -0.077 0.000 0.993 150 T CA -0.316 61.748 62.100 -0.059 0.000 0.970 150 T CB 1.514 70.356 68.868 -0.043 0.000 0.950 150 T HN 0.496 nan 8.240 nan 0.000 0.441 151 V N 2.378 122.261 119.914 -0.052 0.000 2.604 151 V HA 0.916 5.038 4.120 0.003 0.000 0.305 151 V C -0.209 175.871 176.094 -0.023 0.000 1.043 151 V CA -0.817 61.439 62.300 -0.073 0.000 0.888 151 V CB 1.598 33.393 31.823 -0.046 0.000 0.995 151 V HN 1.075 nan 8.190 nan 0.000 0.429 152 A N 3.510 126.278 122.820 -0.087 0.000 2.498 152 A HA 0.926 5.248 4.320 0.003 0.000 0.298 152 A C -1.999 175.546 177.584 -0.066 0.000 1.075 152 A CA -0.575 51.470 52.037 0.013 0.000 0.714 152 A CB 1.394 20.399 19.000 0.008 0.000 1.299 152 A HN 0.754 nan 8.150 nan 0.000 0.407 153 W N 0.603 121.912 121.300 0.015 0.000 2.689 153 W HA 0.700 5.362 4.660 0.003 0.000 0.340 153 W C -0.084 176.449 176.519 0.022 0.000 1.060 153 W CA -0.280 57.091 57.345 0.043 0.000 1.218 153 W CB 2.163 31.669 29.460 0.077 0.000 1.410 153 W HN 0.582 nan 8.180 nan 0.000 0.528 154 K N 1.604 122.170 120.400 0.276 0.000 2.427 154 K HA 0.743 5.065 4.320 0.003 0.000 0.252 154 K C -0.896 175.656 176.600 -0.080 0.000 0.931 154 K CA -0.916 55.416 56.287 0.075 0.000 0.793 154 K CB 2.078 34.582 32.500 0.006 0.000 1.211 154 K HN 0.434 nan 8.250 nan 0.000 0.426 155 A N 3.607 126.215 122.820 -0.353 0.000 2.253 155 A HA 0.402 4.724 4.320 0.003 0.000 0.316 155 A C -0.154 177.059 177.584 -0.620 0.000 1.327 155 A CA -0.157 51.267 52.037 -1.020 0.000 0.917 155 A CB -0.032 18.235 19.000 -1.223 0.000 1.162 155 A HN 0.911 nan 8.150 nan 0.000 0.535 156 D N 1.314 121.444 120.400 -0.451 0.000 3.955 156 D HA -0.254 4.388 4.640 0.003 0.000 0.142 156 D C 1.266 177.498 176.300 -0.113 0.000 0.877 156 D CA 2.465 56.368 54.000 -0.161 0.000 1.100 156 D CB -1.147 39.629 40.800 -0.040 0.000 0.533 156 D HN 1.013 nan 8.370 nan 0.000 0.546 157 S N -0.789 114.871 115.700 -0.067 0.000 2.568 157 S HA 0.401 4.873 4.470 0.003 0.000 0.232 157 S C 0.177 174.755 174.600 -0.038 0.000 0.975 157 S CA -0.065 58.109 58.200 -0.043 0.000 0.949 157 S CB 0.592 63.777 63.200 -0.024 0.000 0.829 157 S HN 0.298 nan 8.310 nan 0.000 0.479 158 S N 3.585 119.251 115.700 -0.056 0.000 2.565 158 S HA 0.590 5.062 4.470 0.003 0.000 0.290 158 S C -2.817 171.765 174.600 -0.031 0.000 1.150 158 S CA -1.218 56.962 58.200 -0.034 0.000 1.058 158 S CB 1.156 64.344 63.200 -0.020 0.000 1.032 158 S HN 0.200 nan 8.310 nan 0.000 0.510 159 P HA 0.144 nan 4.420 nan 0.000 0.268 159 P C -1.107 176.216 177.300 0.038 0.000 1.204 159 P CA -0.239 62.879 63.100 0.029 0.000 0.768 159 P CB 0.354 32.071 31.700 0.028 0.000 0.842 160 V N 5.302 125.265 119.914 0.082 0.000 2.364 160 V HA 0.185 4.307 4.120 0.003 0.000 0.272 160 V C 0.936 177.068 176.094 0.063 0.000 1.036 160 V CA 0.177 62.524 62.300 0.079 0.000 0.880 160 V CB 1.129 33.031 31.823 0.132 0.000 0.991 160 V HN 0.415 nan 8.190 nan 0.000 0.460 161 K N 3.331 123.752 120.400 0.035 0.000 2.593 161 K HA 0.664 4.986 4.320 0.003 0.000 0.208 161 K C -0.134 176.467 176.600 0.001 0.000 1.051 161 K CA 0.179 56.480 56.287 0.022 0.000 1.111 161 K CB 1.152 33.664 32.500 0.022 0.000 0.849 161 K HN 0.803 nan 8.250 nan 0.000 0.479 162 A N -1.549 121.262 122.820 -0.016 0.000 2.566 162 A HA 0.605 4.927 4.320 0.003 0.000 0.297 162 A C 0.440 177.978 177.584 -0.077 0.000 1.059 162 A CA -0.282 51.733 52.037 -0.035 0.000 0.691 162 A CB 0.946 19.938 19.000 -0.014 0.000 1.282 162 A HN 0.313 nan 8.150 nan 0.000 0.401 163 G N -0.206 108.535 108.800 -0.098 0.000 2.157 163 G HA2 -0.026 3.936 3.960 0.003 0.000 0.248 163 G HA3 -0.026 3.936 3.960 0.003 0.000 0.248 163 G C 0.079 174.828 174.900 -0.250 0.000 0.979 163 G CA 0.188 45.202 45.100 -0.144 0.000 0.650 163 G HN 1.657 nan 8.290 nan 0.000 0.529 164 V N 1.272 121.041 119.914 -0.242 0.000 2.370 164 V HA 0.616 4.738 4.120 0.003 0.000 0.279 164 V C -0.240 175.677 176.094 -0.295 0.000 1.029 164 V CA -0.672 61.441 62.300 -0.312 0.000 0.870 164 V CB 1.681 33.400 31.823 -0.172 0.000 0.984 164 V HN 0.258 nan 8.190 nan 0.000 0.451 165 E N 2.660 122.554 120.200 -0.511 0.000 2.199 165 E HA 0.556 4.908 4.350 0.003 0.000 0.265 165 E C -0.707 175.671 176.600 -0.371 0.000 0.882 165 E CA -0.381 55.700 56.400 -0.531 0.000 0.759 165 E CB 2.282 31.408 29.700 -0.957 0.000 1.148 165 E HN 0.625 nan 8.360 nan 0.000 0.412 166 T N 1.652 116.137 114.554 -0.116 0.000 2.848 166 T HA 0.374 4.726 4.350 0.003 0.000 0.285 166 T C 0.133 174.866 174.700 0.055 0.000 0.995 166 T CA -0.756 61.355 62.100 0.018 0.000 0.970 166 T CB 1.331 70.234 68.868 0.057 0.000 0.976 166 T HN 0.486 nan 8.240 nan 0.000 0.441 167 T N 1.084 115.706 114.554 0.113 0.000 2.849 167 T HA 0.460 4.812 4.350 0.003 0.000 0.284 167 T C -0.038 174.731 174.700 0.114 0.000 1.004 167 T CA -1.076 61.095 62.100 0.119 0.000 1.021 167 T CB 0.462 69.416 68.868 0.144 0.000 1.013 167 T HN 0.205 nan 8.240 nan 0.000 0.527 168 K N 2.219 122.682 120.400 0.105 0.000 2.322 168 K HA 0.321 4.643 4.320 0.003 0.000 0.283 168 K C -2.460 174.230 176.600 0.151 0.000 1.042 168 K CA -2.116 54.236 56.287 0.108 0.000 0.958 168 K CB -0.030 32.521 32.500 0.086 0.000 0.984 168 K HN 0.498 nan 8.250 nan 0.000 0.473 169 P HA -0.022 nan 4.420 nan 0.000 0.266 169 P C -0.499 176.965 177.300 0.274 0.000 1.195 169 P CA 0.148 63.411 63.100 0.272 0.000 0.768 169 P CB 0.509 32.371 31.700 0.270 0.000 0.838 170 S N 1.085 116.937 115.700 0.253 0.000 2.536 170 S HA 0.525 4.997 4.470 0.003 0.000 0.287 170 S C -0.625 173.950 174.600 -0.041 0.000 1.101 170 S CA -1.082 57.212 58.200 0.157 0.000 0.950 170 S CB 1.561 64.806 63.200 0.076 0.000 1.056 170 S HN 0.233 nan 8.310 nan 0.000 0.481 171 K N 1.322 121.565 120.400 -0.261 0.000 2.350 171 K HA 0.280 4.602 4.320 0.003 0.000 0.279 171 K C -0.004 176.418 176.600 -0.296 0.000 1.027 171 K CA -0.081 55.841 56.287 -0.609 0.000 0.969 171 K CB 0.416 32.596 32.500 -0.534 0.000 0.954 171 K HN 0.572 nan 8.250 nan 0.000 0.474 172 Q N 0.405 120.037 119.800 -0.279 0.000 2.576 172 Q HA 0.115 4.457 4.340 0.003 0.000 0.249 172 Q C 1.050 176.967 176.000 -0.137 0.000 1.041 172 Q CA -0.127 55.584 55.803 -0.155 0.000 0.928 172 Q CB 1.265 29.937 28.738 -0.111 0.000 1.302 172 Q HN 0.815 nan 8.270 nan 0.000 0.504 173 S N 0.374 116.017 115.700 -0.095 0.000 2.462 173 S HA -0.163 4.309 4.470 0.003 0.000 0.243 173 S C 0.791 175.344 174.600 -0.078 0.000 1.003 173 S CA 1.710 59.861 58.200 -0.083 0.000 0.970 173 S CB -0.272 62.892 63.200 -0.060 0.000 0.762 173 S HN 0.648 nan 8.310 nan 0.000 0.510 174 N N 1.152 119.803 118.700 -0.081 0.000 2.251 174 N HA 0.102 4.844 4.740 0.003 0.000 0.217 174 N C -0.222 175.237 175.510 -0.085 0.000 1.124 174 N CA 0.056 53.065 53.050 -0.068 0.000 0.843 174 N CB -0.856 37.602 38.487 -0.048 0.000 1.024 174 N HN 0.321 nan 8.380 nan 0.000 0.501 175 N N -0.989 117.640 118.700 -0.119 0.000 2.828 175 N HA -0.187 4.555 4.740 0.003 0.000 0.248 175 N C -0.716 174.705 175.510 -0.148 0.000 1.044 175 N CA 0.999 53.967 53.050 -0.136 0.000 0.851 175 N CB -1.174 37.262 38.487 -0.084 0.000 1.136 175 N HN 0.512 nan 8.380 nan 0.000 0.572 176 K N -0.750 119.550 120.400 -0.165 0.000 2.280 176 K HA 0.583 4.905 4.320 0.003 0.000 0.234 176 K C -0.305 176.068 176.600 -0.379 0.000 1.028 176 K CA -0.459 55.762 56.287 -0.111 0.000 0.882 176 K CB 0.795 33.280 32.500 -0.024 0.000 1.194 176 K HN -0.038 nan 8.250 nan 0.000 0.458 177 Y N -0.146 119.885 120.300 -0.447 0.000 2.488 177 Y HA 0.676 5.228 4.550 0.003 0.000 0.325 177 Y C 0.005 175.482 175.900 -0.704 0.000 1.204 177 Y CA -0.753 56.944 58.100 -0.672 0.000 1.229 177 Y CB 1.856 39.698 38.460 -1.031 0.000 1.274 177 Y HN 0.552 nan 8.280 nan 0.000 0.493 178 A N 0.619 123.359 122.820 -0.134 0.000 2.556 178 A HA 0.989 5.311 4.320 0.003 0.000 0.294 178 A C -1.441 176.321 177.584 0.297 0.000 1.091 178 A CA -0.183 51.947 52.037 0.155 0.000 0.704 178 A CB 1.481 20.533 19.000 0.086 0.000 1.300 178 A HN 1.121 nan 8.150 nan 0.000 0.406 179 A N 0.051 123.084 122.820 0.356 0.000 2.601 179 A HA 0.906 5.228 4.320 0.003 0.000 0.291 179 A C -0.561 177.149 177.584 0.209 0.000 1.075 179 A CA 0.180 52.383 52.037 0.276 0.000 0.671 179 A CB 0.912 20.105 19.000 0.323 0.000 1.277 179 A HN 2.454 nan 8.150 nan 0.000 0.417 180 S N -0.306 115.506 115.700 0.186 0.000 2.541 180 S HA 0.828 5.300 4.470 0.003 0.000 0.271 180 S C -0.742 174.001 174.600 0.239 0.000 1.133 180 S CA -0.229 58.089 58.200 0.197 0.000 0.876 180 S CB 1.654 64.959 63.200 0.175 0.000 1.105 180 S HN 1.797 nan 8.310 nan 0.000 0.470 181 S N 1.388 117.262 115.700 0.289 0.000 2.500 181 S HA 0.801 5.274 4.470 0.003 0.000 0.301 181 S C -1.461 173.431 174.600 0.486 0.000 1.092 181 S CA -0.690 57.712 58.200 0.338 0.000 1.030 181 S CB 0.498 63.949 63.200 0.419 0.000 1.031 181 S HN 0.885 nan 8.310 nan 0.000 0.483 182 Y N 2.557 122.960 120.300 0.173 0.000 2.499 182 Y HA 0.851 5.403 4.550 0.004 0.000 0.347 182 Y C -1.250 174.475 175.900 -0.292 0.000 0.987 182 Y CA -1.600 56.500 58.100 -0.001 0.000 1.044 182 Y CB 0.947 39.385 38.460 -0.037 0.000 1.245 182 Y HN 0.477 nan 8.280 nan 0.000 0.461 183 L N 2.542 123.507 121.223 -0.430 0.000 2.349 183 L HA 0.686 5.028 4.340 0.003 0.000 0.278 183 L C -1.036 175.637 176.870 -0.327 0.000 0.996 183 L CA -0.404 54.050 54.840 -0.643 0.000 0.825 183 L CB 1.956 43.252 42.059 -1.272 0.000 1.243 183 L HN 0.774 nan 8.230 nan 0.000 0.412 184 S N 5.901 121.480 115.700 -0.203 0.000 2.457 184 S HA 0.806 5.278 4.470 0.003 0.000 0.289 184 S C -0.368 174.151 174.600 -0.136 0.000 1.163 184 S CA -0.459 57.668 58.200 -0.121 0.000 1.078 184 S CB 0.704 63.881 63.200 -0.039 0.000 0.987 184 S HN 0.567 nan 8.310 nan 0.000 0.482 185 L N 1.556 122.701 121.223 -0.131 0.000 2.277 185 L HA 0.646 4.988 4.340 0.003 0.000 0.254 185 L C 0.415 177.269 176.870 -0.026 0.000 1.044 185 L CA -1.132 53.665 54.840 -0.071 0.000 0.842 185 L CB 2.006 44.010 42.059 -0.090 0.000 1.422 185 L HN 0.615 nan 8.230 nan 0.000 0.422 186 T N -3.874 110.699 114.554 0.031 0.000 2.927 186 T HA 0.372 4.724 4.350 0.003 0.000 0.281 186 T C -2.269 172.485 174.700 0.091 0.000 0.998 186 T CA -1.830 60.296 62.100 0.044 0.000 1.019 186 T CB 1.776 70.675 68.868 0.052 0.000 1.061 186 T HN 0.265 nan 8.240 nan 0.000 0.518 187 P HA 0.008 nan 4.420 nan 0.000 0.221 187 P C 1.094 178.513 177.300 0.198 0.000 1.150 187 P CA 0.766 63.965 63.100 0.165 0.000 0.800 187 P CB 0.090 31.860 31.700 0.117 0.000 0.787 188 E N -0.432 119.846 120.200 0.129 0.000 2.072 188 E HA -0.171 4.181 4.350 0.003 0.000 0.191 188 E C 2.109 178.789 176.600 0.134 0.000 0.985 188 E CA 1.153 57.615 56.400 0.103 0.000 0.801 188 E CB -0.801 28.938 29.700 0.065 0.000 0.750 188 E HN 0.382 nan 8.360 nan 0.000 0.452 189 Q N -0.440 119.466 119.800 0.178 0.000 2.084 189 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 189 Q C 2.027 178.282 176.000 0.424 0.000 0.978 189 Q CA 1.241 57.204 55.803 0.265 0.000 0.844 189 Q CB -0.411 28.479 28.738 0.254 0.000 0.898 189 Q HN 0.525 nan 8.270 nan 0.000 0.426 190 W N 2.045 123.429 121.300 0.141 0.000 2.358 190 W HA -0.185 4.477 4.660 0.003 0.000 0.303 190 W C 1.123 177.765 176.519 0.205 0.000 1.208 190 W CA 1.092 58.516 57.345 0.132 0.000 1.274 190 W CB 0.087 29.540 29.460 -0.011 0.000 1.138 190 W HN 0.024 nan 8.180 nan 0.000 0.515 191 K N 0.359 120.755 120.400 -0.008 0.000 2.305 191 K HA -0.079 4.243 4.320 0.003 0.000 0.199 191 K C 1.967 178.502 176.600 -0.109 0.000 1.047 191 K CA 1.249 57.419 56.287 -0.194 0.000 0.976 191 K CB -0.212 32.248 32.500 -0.067 0.000 0.765 191 K HN 0.045 nan 8.250 nan 0.000 0.474 192 S N 0.099 115.779 115.700 -0.033 0.000 2.701 192 S HA 0.019 4.491 4.470 0.003 0.000 0.220 192 S C -0.087 174.340 174.600 -0.289 0.000 0.954 192 S CA -0.269 57.849 58.200 -0.136 0.000 0.936 192 S CB -0.277 62.837 63.200 -0.145 0.000 0.777 192 S HN 0.218 nan 8.310 nan 0.000 0.518 193 H N -0.621 118.431 119.070 -0.031 0.000 2.821 193 H HA 0.526 5.084 4.556 0.004 0.000 0.373 193 H C 0.687 175.944 175.328 -0.117 0.000 1.165 193 H CA -1.048 54.959 56.048 -0.069 0.000 1.154 193 H CB 1.356 31.059 29.762 -0.098 0.000 1.765 193 H HN -0.066 nan 8.280 nan 0.000 0.549 194 R N 0.510 121.026 120.500 0.028 0.000 2.153 194 R HA 0.064 4.406 4.340 0.003 0.000 0.218 194 R C -0.151 176.129 176.300 -0.032 0.000 1.072 194 R CA 0.972 57.053 56.100 -0.032 0.000 0.990 194 R CB 0.270 30.557 30.300 -0.023 0.000 0.889 194 R HN 0.619 nan 8.270 nan 0.000 0.452 195 S N -2.160 113.539 115.700 -0.001 0.000 2.615 195 S HA 0.405 4.877 4.470 0.003 0.000 0.268 195 S C -1.570 173.076 174.600 0.077 0.000 1.146 195 S CA -1.074 57.169 58.200 0.072 0.000 0.818 195 S CB 1.100 64.332 63.200 0.053 0.000 1.111 195 S HN 0.036 nan 8.310 nan 0.000 0.465 196 Y N 0.007 120.419 120.300 0.188 0.000 2.570 196 Y HA 0.807 5.359 4.550 0.003 0.000 0.345 196 Y C 0.107 176.131 175.900 0.206 0.000 1.014 196 Y CA -0.359 57.885 58.100 0.239 0.000 1.063 196 Y CB 2.801 41.510 38.460 0.415 0.000 1.272 196 Y HN 0.935 nan 8.280 nan 0.000 0.477 197 S N 0.441 116.331 115.700 0.316 0.000 2.546 197 S HA 0.460 4.932 4.470 0.003 0.000 0.274 197 S C -1.774 172.771 174.600 -0.091 0.000 1.121 197 S CA -0.702 57.558 58.200 0.100 0.000 0.887 197 S CB 1.737 64.949 63.200 0.020 0.000 1.094 197 S HN 0.720 nan 8.310 nan 0.000 0.474 198 c N 3.249 121.635 118.600 -0.357 0.000 2.301 198 c HA 0.572 5.144 4.570 0.003 0.000 0.323 198 c C -0.730 173.117 174.090 -0.406 0.000 1.265 198 c CA -0.278 55.595 56.329 -0.760 0.000 1.503 198 c CB -0.359 41.602 42.510 -0.915 0.000 2.195 198 c HN 0.867 nan 8.230 nan 0.000 0.477 199 Q N 4.397 123.992 119.800 -0.343 0.000 2.307 199 Q HA 0.603 4.945 4.340 0.003 0.000 0.262 199 Q C -0.971 174.911 176.000 -0.198 0.000 0.961 199 Q CA -0.508 55.174 55.803 -0.201 0.000 0.882 199 Q CB 2.311 30.973 28.738 -0.126 0.000 1.264 199 Q HN 0.638 nan 8.270 nan 0.000 0.446 200 V N 2.228 122.043 119.914 -0.164 0.000 2.495 200 V HA 0.413 4.535 4.120 0.003 0.000 0.298 200 V C -0.235 175.794 176.094 -0.108 0.000 1.031 200 V CA -0.545 61.660 62.300 -0.158 0.000 0.871 200 V CB 2.005 33.714 31.823 -0.190 0.000 0.988 200 V HN 0.748 nan 8.190 nan 0.000 0.432 201 T N 4.419 118.919 114.554 -0.091 0.000 2.786 201 T HA 0.435 4.787 4.350 0.003 0.000 0.283 201 T C -0.766 173.926 174.700 -0.014 0.000 0.992 201 T CA -0.268 61.803 62.100 -0.048 0.000 0.954 201 T CB 0.249 69.089 68.868 -0.048 0.000 0.934 201 T HN 0.756 nan 8.240 nan 0.000 0.440 202 H N 3.229 122.233 119.070 -0.110 0.000 2.823 202 H HA 0.156 4.714 4.556 0.004 0.000 0.332 202 H C -0.499 174.801 175.328 -0.047 0.000 0.980 202 H CA -0.502 55.485 56.048 -0.102 0.000 1.286 202 H CB 0.785 30.477 29.762 -0.116 0.000 1.541 202 H HN 0.636 nan 8.280 nan 0.000 0.521 203 E N 3.759 123.739 120.200 -0.367 0.000 2.228 203 E HA -0.229 4.123 4.350 0.003 0.000 0.213 203 E C 1.070 177.594 176.600 -0.128 0.000 1.282 203 E CA 1.155 57.382 56.400 -0.288 0.000 0.707 203 E CB -1.685 27.779 29.700 -0.393 0.000 1.150 203 E HN 1.161 nan 8.360 nan 0.000 0.362 204 G N -0.870 107.879 108.800 -0.085 0.000 2.328 204 G HA2 -0.376 3.586 3.960 0.003 0.000 0.256 204 G HA3 -0.376 3.586 3.960 0.003 0.000 0.256 204 G C 0.406 175.289 174.900 -0.028 0.000 1.014 204 G CA 0.554 45.626 45.100 -0.048 0.000 0.620 204 G HN 0.492 nan 8.290 nan 0.000 0.530 205 S N 0.832 116.524 115.700 -0.015 0.000 2.525 205 S HA 0.626 5.098 4.470 0.003 0.000 0.278 205 S C 0.283 174.883 174.600 -0.001 0.000 1.234 205 S CA 0.394 58.595 58.200 0.002 0.000 1.058 205 S CB 1.814 65.028 63.200 0.024 0.000 0.983 205 S HN 1.173 nan 8.310 nan 0.000 0.495 206 T N 0.532 115.077 114.554 -0.014 0.000 2.823 206 T HA 0.682 5.034 4.350 0.003 0.000 0.279 206 T C -0.632 174.048 174.700 -0.032 0.000 0.998 206 T CA -0.610 61.473 62.100 -0.029 0.000 0.994 206 T CB 0.876 69.722 68.868 -0.037 0.000 0.960 206 T HN 0.284 nan 8.240 nan 0.000 0.448 207 V N 3.525 123.410 119.914 -0.048 0.000 2.628 207 V HA 0.657 4.779 4.120 0.003 0.000 0.306 207 V C -0.251 175.797 176.094 -0.077 0.000 1.045 207 V CA -0.735 61.534 62.300 -0.053 0.000 0.905 207 V CB 1.735 33.527 31.823 -0.051 0.000 0.997 207 V HN 1.051 nan 8.190 nan 0.000 0.436 208 E N 3.733 123.892 120.200 -0.068 0.000 2.256 208 E HA 0.524 4.877 4.350 0.003 0.000 0.268 208 E C -1.429 175.128 176.600 -0.071 0.000 0.877 208 E CA -0.838 55.513 56.400 -0.082 0.000 0.757 208 E CB 1.601 31.262 29.700 -0.064 0.000 1.183 208 E HN 0.414 nan 8.360 nan 0.000 0.418 209 K N 2.051 122.397 120.400 -0.089 0.000 2.318 209 K HA 0.540 4.862 4.320 0.003 0.000 0.249 209 K C -0.997 175.582 176.600 -0.035 0.000 0.942 209 K CA -0.739 55.511 56.287 -0.062 0.000 0.808 209 K CB 2.190 34.644 32.500 -0.077 0.000 1.189 209 K HN 0.550 nan 8.250 nan 0.000 0.428 210 T N 0.171 114.729 114.554 0.007 0.000 2.907 210 T HA 0.532 4.884 4.350 0.003 0.000 0.292 210 T C -1.099 173.664 174.700 0.104 0.000 1.043 210 T CA -0.668 61.470 62.100 0.062 0.000 1.003 210 T CB 2.162 71.060 68.868 0.049 0.000 1.084 210 T HN 0.257 nan 8.240 nan 0.000 0.483 211 V N 0.941 120.975 119.914 0.199 0.000 2.971 211 V HA 0.892 5.014 4.120 0.003 0.000 0.309 211 V C -1.435 174.846 176.094 0.311 0.000 1.130 211 V CA -0.578 61.873 62.300 0.253 0.000 0.964 211 V CB 1.899 33.904 31.823 0.305 0.000 1.029 211 V HN 1.197 nan 8.190 nan 0.000 0.427 212 A N 6.123 129.081 122.820 0.231 0.000 2.401 212 A HA 1.012 5.334 4.320 0.003 0.000 0.310 212 A C -2.987 174.603 177.584 0.009 0.000 1.075 212 A CA -1.761 50.309 52.037 0.055 0.000 0.746 212 A CB 1.817 20.822 19.000 0.008 0.000 1.277 212 A HN 0.671 nan 8.150 nan 0.000 0.425 213 P HA 0.357 nan 4.420 nan 0.000 0.267 213 P C 0.032 177.326 177.300 -0.010 0.000 1.200 213 P CA 0.362 63.298 63.100 -0.273 0.000 0.772 213 P CB 0.787 32.061 31.700 -0.711 0.000 0.855 214 T N 0.000 114.623 114.554 0.116 0.000 3.816 214 T HA 0.000 4.352 4.350 0.003 0.000 0.228 214 T CA 0.000 62.149 62.100 0.082 0.000 1.349 214 T CB 0.000 68.924 68.868 0.094 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658