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 1ykn_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.890 122.461 120.570 0.002 0.000 2.517 2 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 2 I C 0.523 176.641 176.117 0.001 0.000 1.106 2 I CA 0.217 61.518 61.300 0.001 0.000 1.402 2 I CB -0.095 37.907 38.000 0.002 0.000 1.399 2 I HN 0.271 nan 8.210 nan 0.000 0.535 3 E N 5.916 126.116 120.200 0.001 0.000 2.204 3 E HA 0.485 4.835 4.350 -0.000 0.000 0.276 3 E C -0.537 176.063 176.600 0.001 0.000 0.974 3 E CA -0.879 55.522 56.400 0.001 0.000 0.815 3 E CB 2.596 32.296 29.700 0.000 0.000 1.119 3 E HN 0.224 nan 8.360 nan 0.000 0.393 4 L N 1.149 122.372 121.223 0.001 0.000 2.341 4 L HA 0.407 4.747 4.340 -0.000 0.000 0.267 4 L C -0.050 176.820 176.870 0.000 0.000 1.022 4 L CA -0.946 53.894 54.840 0.001 0.000 0.844 4 L CB 0.619 42.678 42.059 0.001 0.000 1.436 4 L HN 0.450 nan 8.230 nan 0.000 0.483 5 L N 3.354 124.577 121.223 -0.000 0.000 2.540 5 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 5 L C -1.709 175.161 176.870 0.000 0.000 1.212 5 L CA -1.369 53.471 54.840 -0.000 0.000 0.893 5 L CB -0.350 41.709 42.059 -0.001 0.000 1.138 5 L HN 0.475 nan 8.230 nan 0.000 0.491 6 P HA 0.060 nan 4.420 nan 0.000 0.271 6 P C -0.430 176.871 177.300 0.001 0.000 1.216 6 P CA -0.405 62.695 63.100 0.000 0.000 0.776 6 P CB 0.857 32.557 31.700 -0.000 0.000 0.881 7 E N 1.237 121.438 120.200 0.003 0.000 2.415 7 E HA 0.045 4.395 4.350 -0.000 0.000 0.262 7 E C -0.347 176.258 176.600 0.007 0.000 1.038 7 E CA -0.157 56.247 56.400 0.006 0.000 0.921 7 E CB 0.364 30.069 29.700 0.009 0.000 0.950 7 E HN 0.350 nan 8.360 nan 0.000 0.438 8 T N 6.018 120.577 114.554 0.009 0.000 2.867 8 T HA 0.094 4.444 4.350 -0.000 0.000 0.297 8 T C -2.155 172.553 174.700 0.014 0.000 0.989 8 T CA -0.893 61.212 62.100 0.008 0.000 1.159 8 T CB 0.434 69.306 68.868 0.007 0.000 0.928 8 T HN 0.400 nan 8.240 nan 0.000 0.538 9 P HA 0.172 nan 4.420 nan 0.000 0.269 9 P C -0.239 177.076 177.300 0.025 0.000 1.215 9 P CA -0.349 62.759 63.100 0.013 0.000 0.780 9 P CB 0.502 32.206 31.700 0.006 0.000 0.898 10 S N 1.605 117.327 115.700 0.036 0.000 2.603 10 S HA 0.237 4.706 4.470 -0.000 0.000 0.268 10 S C -0.488 174.136 174.600 0.041 0.000 1.317 10 S CA -0.350 57.886 58.200 0.060 0.000 1.012 10 S CB -0.041 63.207 63.200 0.080 0.000 0.926 10 S HN 0.292 nan 8.310 nan 0.000 0.539 11 Q N 0.969 120.799 119.800 0.050 0.000 2.495 11 Q HA 0.285 4.625 4.340 -0.000 0.000 0.287 11 Q C -0.452 175.577 176.000 0.048 0.000 1.078 11 Q CA -0.645 55.177 55.803 0.031 0.000 0.793 11 Q CB 1.549 30.294 28.738 0.013 0.000 1.459 11 Q HN 0.792 nan 8.270 nan 0.000 0.422 12 T N -0.230 114.341 114.554 0.030 0.000 2.937 12 T HA 0.162 4.511 4.350 -0.000 0.000 0.316 12 T C 1.163 175.883 174.700 0.033 0.000 1.079 12 T CA 0.752 62.875 62.100 0.039 0.000 1.131 12 T CB 0.493 69.365 68.868 0.007 0.000 1.000 12 T HN 0.618 nan 8.240 nan 0.000 0.549 13 A N 3.491 126.348 122.820 0.061 0.000 2.067 13 A HA 0.444 4.764 4.320 -0.000 0.000 0.219 13 A C 1.493 179.039 177.584 -0.063 0.000 1.158 13 A CA 1.070 53.102 52.037 -0.009 0.000 0.661 13 A CB -1.467 17.535 19.000 0.003 0.000 0.801 13 A HN 2.040 nan 8.150 nan 0.000 0.452 14 G N -1.526 107.241 108.800 -0.055 0.000 2.829 14 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.628 14 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.628 14 G C -1.203 173.588 174.900 -0.182 0.000 1.412 14 G CA -0.188 44.847 45.100 -0.108 0.000 0.864 14 G HN 0.198 nan 8.290 nan 0.000 0.544 15 P HA -0.042 nan 4.420 nan 0.000 0.219 15 P C 0.685 177.717 177.300 -0.445 0.000 1.150 15 P CA 1.593 64.410 63.100 -0.473 0.000 0.814 15 P CB -0.037 31.174 31.700 -0.815 0.000 0.787 16 Y N -0.723 119.528 120.300 -0.082 0.000 2.801 16 Y HA 0.198 4.748 4.550 -0.001 0.000 0.340 16 Y C 2.060 177.863 175.900 -0.162 0.000 1.088 16 Y CA -0.824 57.218 58.100 -0.097 0.000 1.444 16 Y CB -1.105 37.324 38.460 -0.051 0.000 1.251 16 Y HN -0.219 nan 8.280 nan 0.000 0.522 17 V N -0.062 119.730 119.914 -0.204 0.000 2.568 17 V HA -0.326 3.793 4.120 -0.000 0.000 0.253 17 V C 1.776 177.747 176.094 -0.206 0.000 1.072 17 V CA 2.202 64.343 62.300 -0.266 0.000 1.084 17 V CB -0.314 31.294 31.823 -0.358 0.000 0.676 17 V HN 0.660 nan 8.190 nan 0.000 0.469 18 H N 0.153 119.239 119.070 0.026 0.000 2.457 18 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 18 H C 2.289 177.603 175.328 -0.022 0.000 1.092 18 H CA 1.841 57.908 56.048 0.033 0.000 1.309 18 H CB -0.239 29.594 29.762 0.118 0.000 1.382 18 H HN 0.660 nan 8.280 nan 0.000 0.535 19 I N -0.681 119.937 120.570 0.080 0.000 2.315 19 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 19 I C 2.211 178.307 176.117 -0.035 0.000 1.117 19 I CA 1.938 63.246 61.300 0.015 0.000 1.404 19 I CB -0.134 37.867 38.000 0.001 0.000 1.071 19 I HN 0.182 nan 8.210 nan 0.000 0.419 20 G N 0.660 109.416 108.800 -0.074 0.000 2.796 20 G HA2 0.246 4.206 3.960 -0.000 0.000 0.210 20 G HA3 0.246 4.206 3.960 -0.000 0.000 0.210 20 G C 1.357 176.182 174.900 -0.125 0.000 1.146 20 G CA 0.040 45.081 45.100 -0.100 0.000 0.779 20 G HN 0.421 nan 8.290 nan 0.000 0.535 21 L N -0.654 120.474 121.223 -0.157 0.000 3.039 21 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 21 L C 0.913 177.811 176.870 0.047 0.000 1.169 21 L CA 0.193 54.928 54.840 -0.176 0.000 0.986 21 L CB 1.070 42.757 42.059 -0.621 0.000 1.377 21 L HN 0.147 nan 8.230 nan 0.000 0.575 22 A N -0.049 122.812 122.820 0.068 0.000 3.410 22 A HA 0.418 4.738 4.320 -0.000 0.000 0.276 22 A C 0.547 178.019 177.584 -0.186 0.000 0.995 22 A CA -0.299 51.737 52.037 -0.002 0.000 0.934 22 A CB 0.131 19.321 19.000 0.317 0.000 1.191 22 A HN 0.039 nan 8.150 nan 0.000 0.511 23 L N 0.378 121.484 121.223 -0.194 0.000 1.990 23 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 23 L C 2.393 179.155 176.870 -0.179 0.000 1.072 23 L CA 2.592 57.342 54.840 -0.149 0.000 0.755 23 L CB -0.809 41.184 42.059 -0.110 0.000 0.889 23 L HN 0.807 nan 8.230 nan 0.000 0.432 24 E N -0.293 119.728 120.200 -0.297 0.000 2.023 24 E HA -0.267 4.082 4.350 -0.000 0.000 0.196 24 E C 2.197 178.664 176.600 -0.222 0.000 1.003 24 E CA 1.354 57.590 56.400 -0.274 0.000 0.809 24 E CB -0.169 29.275 29.700 -0.428 0.000 0.755 24 E HN 0.428 nan 8.360 nan 0.000 0.449 25 A N 0.570 123.196 122.820 -0.324 0.000 2.076 25 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 25 A C 2.082 179.620 177.584 -0.076 0.000 1.160 25 A CA 1.618 53.550 52.037 -0.176 0.000 0.653 25 A CB -0.490 18.391 19.000 -0.200 0.000 0.801 25 A HN 0.377 nan 8.150 nan 0.000 0.455 26 A N -1.526 121.273 122.820 -0.035 0.000 2.337 26 A HA 0.447 4.766 4.320 -0.000 0.000 0.227 26 A C 1.687 179.269 177.584 -0.003 0.000 1.259 26 A CA 0.936 53.002 52.037 0.049 0.000 0.870 26 A CB -1.102 17.938 19.000 0.067 0.000 0.927 26 A HN 1.753 nan 8.150 nan 0.000 0.497 27 G N 0.105 108.888 108.800 -0.029 0.000 2.244 27 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.274 27 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.274 27 G C 0.045 174.918 174.900 -0.044 0.000 1.002 27 G CA 0.543 45.622 45.100 -0.035 0.000 0.740 27 G HN 0.530 nan 8.290 nan 0.000 0.516 28 N N 0.835 119.503 118.700 -0.054 0.000 2.495 28 N HA 0.515 5.255 4.740 -0.000 0.000 0.280 28 N C -1.959 173.515 175.510 -0.060 0.000 1.168 28 N CA -1.482 51.536 53.050 -0.054 0.000 0.978 28 N CB 0.977 39.432 38.487 -0.053 0.000 1.191 28 N HN 0.127 nan 8.380 nan 0.000 0.497 29 P HA 0.074 nan 4.420 nan 0.000 0.271 29 P C -0.218 177.050 177.300 -0.053 0.000 1.216 29 P CA -0.150 62.922 63.100 -0.046 0.000 0.776 29 P CB 0.270 31.950 31.700 -0.035 0.000 0.881 30 T N 0.756 115.277 114.554 -0.056 0.000 2.881 30 T HA 0.465 4.814 4.350 -0.000 0.000 0.278 30 T C 0.567 175.247 174.700 -0.033 0.000 0.982 30 T CA -0.793 61.273 62.100 -0.057 0.000 0.989 30 T CB 1.122 69.948 68.868 -0.071 0.000 1.058 30 T HN 0.287 nan 8.240 nan 0.000 0.529 31 R N 0.144 120.629 120.500 -0.025 0.000 2.531 31 R HA 0.316 4.656 4.340 -0.000 0.000 0.260 31 R C 1.000 177.303 176.300 0.005 0.000 1.144 31 R CA -0.829 55.266 56.100 -0.008 0.000 1.171 31 R CB 0.279 30.576 30.300 -0.004 0.000 1.199 31 R HN 0.658 nan 8.270 nan 0.000 0.594 32 D N 0.922 121.331 120.400 0.015 0.000 2.097 32 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 32 D C -0.005 176.322 176.300 0.045 0.000 0.989 32 D CA 1.653 55.669 54.000 0.026 0.000 0.827 32 D CB 0.257 41.073 40.800 0.027 0.000 0.966 32 D HN 0.362 nan 8.370 nan 0.000 0.456 33 Q N 0.960 120.794 119.800 0.056 0.000 2.348 33 Q HA 0.307 4.647 4.340 -0.000 0.000 0.265 33 Q C -0.582 175.477 176.000 0.098 0.000 0.998 33 Q CA -0.380 55.479 55.803 0.094 0.000 0.831 33 Q CB 2.171 30.973 28.738 0.106 0.000 1.251 33 Q HN 0.040 nan 8.270 nan 0.000 0.456 34 E N 2.580 122.857 120.200 0.129 0.000 2.238 34 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 34 E C -0.484 176.258 176.600 0.237 0.000 0.887 34 E CA -0.824 55.656 56.400 0.134 0.000 0.769 34 E CB 2.335 32.081 29.700 0.076 0.000 1.187 34 E HN 0.539 nan 8.360 nan 0.000 0.416 35 I N 2.768 123.473 120.570 0.224 0.000 2.347 35 I HA 0.169 4.339 4.170 -0.000 0.000 0.294 35 I C 0.326 176.712 176.117 0.449 0.000 1.090 35 I CA 0.037 61.499 61.300 0.269 0.000 1.314 35 I CB 0.503 38.588 38.000 0.141 0.000 1.423 35 I HN 0.282 nan 8.210 nan 0.000 0.503 36 W N 5.658 127.053 121.300 0.159 0.000 3.810 36 W HA 0.180 4.839 4.660 -0.001 0.000 0.395 36 W C 0.510 177.082 176.519 0.089 0.000 1.216 36 W CA -0.641 56.773 57.345 0.114 0.000 0.895 36 W CB 1.240 30.769 29.460 0.116 0.000 2.031 36 W HN 0.502 nan 8.180 nan 0.000 0.639 37 N N 1.465 119.840 118.700 -0.543 0.000 2.313 37 N HA 0.047 4.787 4.740 -0.000 0.000 0.207 37 N C -0.335 175.137 175.510 -0.063 0.000 1.141 37 N CA 0.140 52.926 53.050 -0.440 0.000 0.830 37 N CB -0.130 37.904 38.487 -0.756 0.000 1.008 37 N HN 0.155 nan 8.380 nan 0.000 0.481 38 R N 0.454 120.989 120.500 0.058 0.000 2.278 38 R HA 0.305 4.645 4.340 -0.000 0.000 0.322 38 R C 0.180 176.519 176.300 0.066 0.000 1.058 38 R CA -0.416 55.757 56.100 0.121 0.000 0.991 38 R CB 0.470 30.839 30.300 0.116 0.000 1.140 38 R HN 0.057 nan 8.270 nan 0.000 0.518 39 L N 1.879 123.121 121.223 0.030 0.000 2.341 39 L HA 0.223 4.563 4.340 -0.000 0.000 0.214 39 L C 0.671 177.496 176.870 -0.075 0.000 1.115 39 L CA 0.874 55.646 54.840 -0.113 0.000 0.820 39 L CB 0.261 42.204 42.059 -0.192 0.000 0.944 39 L HN 0.467 nan 8.230 nan 0.000 0.452 40 A N -0.432 122.462 122.820 0.123 0.000 2.319 40 A HA 0.485 4.804 4.320 -0.000 0.000 0.310 40 A C -0.102 177.602 177.584 0.200 0.000 1.152 40 A CA -0.661 51.510 52.037 0.224 0.000 0.783 40 A CB 0.548 19.665 19.000 0.195 0.000 1.184 40 A HN 0.013 nan 8.150 nan 0.000 0.474 41 K N 2.436 122.938 120.400 0.169 0.000 2.230 41 K HA 0.195 4.515 4.320 -0.000 0.000 0.253 41 K C -1.631 175.091 176.600 0.202 0.000 1.008 41 K CA -1.397 54.973 56.287 0.138 0.000 0.910 41 K CB 0.632 33.185 32.500 0.090 0.000 0.994 41 K HN 0.343 nan 8.250 nan 0.000 0.495 42 P HA -0.179 nan 4.420 nan 0.000 0.219 42 P C 0.145 177.437 177.300 -0.014 0.000 1.146 42 P CA 1.241 64.338 63.100 -0.005 0.000 0.808 42 P CB 0.094 31.760 31.700 -0.057 0.000 0.779 43 D N -1.041 119.390 120.400 0.051 0.000 2.413 43 D HA 0.118 4.757 4.640 -0.000 0.000 0.237 43 D C 0.107 176.470 176.300 0.106 0.000 1.171 43 D CA -0.290 53.739 54.000 0.049 0.000 0.839 43 D CB -0.179 40.636 40.800 0.025 0.000 0.950 43 D HN 0.002 nan 8.370 nan 0.000 0.499 44 A N 1.503 124.448 122.820 0.208 0.000 2.304 44 A HA 0.564 4.883 4.320 -0.000 0.000 0.301 44 A C -2.381 175.293 177.584 0.150 0.000 1.132 44 A CA -1.351 50.779 52.037 0.155 0.000 0.819 44 A CB 0.563 19.657 19.000 0.157 0.000 1.094 44 A HN 0.060 nan 8.150 nan 0.000 0.492 45 P HA 0.464 nan 4.420 nan 0.000 0.269 45 P C 0.556 177.787 177.300 -0.115 0.000 1.215 45 P CA 1.199 64.278 63.100 -0.034 0.000 0.780 45 P CB 0.684 32.333 31.700 -0.085 0.000 0.898 46 G N 0.447 109.197 108.800 -0.083 0.000 2.422 46 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.607 46 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.607 46 G C -1.421 173.442 174.900 -0.062 0.000 1.270 46 G CA -0.743 44.270 45.100 -0.145 0.000 0.992 46 G HN 0.655 nan 8.290 nan 0.000 0.499 47 E N 0.412 120.550 120.200 -0.102 0.000 2.115 47 E HA 0.360 4.709 4.350 -0.000 0.000 0.282 47 E C -0.031 176.565 176.600 -0.007 0.000 0.987 47 E CA -0.577 55.817 56.400 -0.010 0.000 0.797 47 E CB 0.155 29.825 29.700 -0.051 0.000 1.086 47 E HN 0.508 nan 8.360 nan 0.000 0.397 48 H N 5.354 124.419 119.070 -0.008 0.000 2.803 48 H HA 0.237 4.793 4.556 -0.000 0.000 0.330 48 H C 0.437 175.796 175.328 0.051 0.000 1.057 48 H CA 0.073 56.138 56.048 0.029 0.000 1.458 48 H CB 0.735 30.525 29.762 0.045 0.000 1.470 48 H HN 0.480 nan 8.280 nan 0.000 0.560 49 I N 0.496 121.151 120.570 0.141 0.000 3.074 49 I HA 0.428 4.598 4.170 -0.000 0.000 0.310 49 I C -1.540 174.664 176.117 0.145 0.000 1.153 49 I CA -1.375 60.017 61.300 0.154 0.000 0.993 49 I CB 2.503 40.644 38.000 0.235 0.000 1.237 49 I HN 0.277 nan 8.210 nan 0.000 0.443 50 L N 4.004 125.296 121.223 0.115 0.000 2.322 50 L HA 0.650 4.989 4.340 -0.000 0.000 0.281 50 L C -1.489 175.433 176.870 0.087 0.000 1.014 50 L CA -0.302 54.553 54.840 0.025 0.000 0.815 50 L CB 1.576 43.629 42.059 -0.010 0.000 1.247 50 L HN 0.614 nan 8.230 nan 0.000 0.421 51 L N 6.523 127.774 121.223 0.046 0.000 2.329 51 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 51 L C -0.903 175.893 176.870 -0.123 0.000 1.014 51 L CA -0.820 54.084 54.840 0.106 0.000 0.814 51 L CB 1.706 43.924 42.059 0.264 0.000 1.257 51 L HN 0.538 nan 8.230 nan 0.000 0.424 52 L N 0.761 121.789 121.223 -0.325 0.000 2.465 52 L HA 1.063 5.403 4.340 -0.000 0.000 0.257 52 L C -0.595 175.693 176.870 -0.970 0.000 0.988 52 L CA -0.428 53.950 54.840 -0.770 0.000 0.827 52 L CB 1.198 43.010 42.059 -0.412 0.000 1.397 52 L HN 0.637 nan 8.230 nan 0.000 0.410 53 G N 0.687 108.575 108.800 -1.520 0.000 2.506 53 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 53 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 53 G C -1.985 172.533 174.900 -0.637 0.000 1.425 53 G CA -0.499 44.108 45.100 -0.822 0.000 0.788 53 G HN 0.754 nan 8.290 nan 0.000 0.490 54 Q N -1.428 118.276 119.800 -0.160 0.000 2.495 54 Q HA 0.734 5.073 4.340 -0.000 0.000 0.283 54 Q C -1.011 174.997 176.000 0.014 0.000 1.097 54 Q CA -1.002 54.732 55.803 -0.116 0.000 0.836 54 Q CB 3.037 31.642 28.738 -0.223 0.000 1.426 54 Q HN 0.393 nan 8.270 nan 0.000 0.459 55 V N 1.063 120.911 119.914 -0.110 0.000 2.555 55 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 55 V C -1.394 174.499 176.094 -0.335 0.000 1.038 55 V CA -0.700 61.559 62.300 -0.068 0.000 0.887 55 V CB 0.998 32.862 31.823 0.068 0.000 0.991 55 V HN 0.598 nan 8.190 nan 0.000 0.434 56 Y N 2.021 122.353 120.300 0.053 0.000 2.446 56 Y HA 0.527 5.077 4.550 -0.001 0.000 0.345 56 Y C 0.297 176.215 175.900 0.031 0.000 0.984 56 Y CA -1.030 57.089 58.100 0.031 0.000 1.058 56 Y CB 1.735 40.195 38.460 0.000 0.000 1.220 56 Y HN 0.859 nan 8.280 nan 0.000 0.455 57 D N 0.011 120.506 120.400 0.158 0.000 2.469 57 D HA 0.258 4.898 4.640 -0.000 0.000 0.278 57 D C 1.260 177.610 176.300 0.084 0.000 1.231 57 D CA -0.443 53.618 54.000 0.102 0.000 1.075 57 D CB 0.241 41.090 40.800 0.082 0.000 1.121 57 D HN 0.623 nan 8.370 nan 0.000 0.571 58 G N -1.620 107.205 108.800 0.042 0.000 2.985 58 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 58 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 58 G C 0.705 175.583 174.900 -0.037 0.000 1.165 58 G CA -0.195 44.912 45.100 0.011 0.000 0.776 58 G HN 0.350 nan 8.290 nan 0.000 0.541 59 N N 0.441 119.094 118.700 -0.078 0.000 2.280 59 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 59 N C 1.644 176.919 175.510 -0.392 0.000 1.109 59 N CA 0.751 53.669 53.050 -0.221 0.000 0.855 59 N CB 0.690 39.039 38.487 -0.230 0.000 0.974 59 N HN 0.345 nan 8.380 nan 0.000 0.482 60 G N 0.383 109.075 108.800 -0.181 0.000 2.157 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 60 G C -0.308 174.662 174.900 0.116 0.000 0.979 60 G CA -0.097 44.949 45.100 -0.090 0.000 0.650 60 G HN 0.541 nan 8.290 nan 0.000 0.529 61 H N -0.546 118.640 119.070 0.194 0.000 2.463 61 H HA 0.612 5.168 4.556 -0.001 0.000 0.332 61 H C 0.957 176.310 175.328 0.042 0.000 1.127 61 H CA -1.138 54.982 56.048 0.119 0.000 1.238 61 H CB 1.252 31.044 29.762 0.050 0.000 1.478 61 H HN 0.183 nan 8.280 nan 0.000 0.499 62 L N 2.271 123.519 121.223 0.042 0.000 2.483 62 L HA 0.033 4.373 4.340 -0.000 0.000 0.275 62 L C -0.213 176.573 176.870 -0.139 0.000 1.220 62 L CA -0.217 54.498 54.840 -0.208 0.000 0.833 62 L CB 0.398 42.326 42.059 -0.218 0.000 1.102 62 L HN 0.368 nan 8.230 nan 0.000 0.490 63 V N 3.698 123.520 119.914 -0.154 0.000 2.294 63 V HA 0.241 4.360 4.120 -0.000 0.000 0.272 63 V C 0.780 176.822 176.094 -0.087 0.000 1.027 63 V CA -0.340 61.912 62.300 -0.080 0.000 0.823 63 V CB 0.960 32.772 31.823 -0.019 0.000 1.030 63 V HN 0.678 nan 8.190 nan 0.000 0.457 64 R N 1.980 122.373 120.500 -0.178 0.000 2.334 64 R HA 0.096 4.436 4.340 -0.000 0.000 0.220 64 R C 0.184 176.510 176.300 0.044 0.000 0.917 64 R CA 0.361 56.339 56.100 -0.202 0.000 1.073 64 R CB 0.193 30.056 30.300 -0.728 0.000 1.056 64 R HN 0.844 nan 8.270 nan 0.000 0.506 65 D N -0.931 119.555 120.400 0.143 0.000 2.571 65 D HA -0.014 4.626 4.640 -0.000 0.000 0.239 65 D C 0.106 176.551 176.300 0.242 0.000 1.267 65 D CA -0.397 53.775 54.000 0.287 0.000 0.823 65 D CB 0.124 41.042 40.800 0.197 0.000 1.056 65 D HN -0.046 nan 8.370 nan 0.000 0.494 66 S N -0.216 115.640 115.700 0.261 0.000 2.614 66 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 66 S C -0.357 174.506 174.600 0.439 0.000 1.303 66 S CA -0.800 57.560 58.200 0.266 0.000 1.000 66 S CB 0.922 64.217 63.200 0.159 0.000 0.935 66 S HN 0.230 nan 8.310 nan 0.000 0.551 67 F N 1.035 121.124 119.950 0.231 0.000 2.561 67 F HA 0.740 5.266 4.527 -0.001 0.000 0.313 67 F C -2.075 173.839 175.800 0.191 0.000 1.126 67 F CA -1.223 56.925 58.000 0.248 0.000 0.918 67 F CB 1.252 40.378 39.000 0.210 0.000 1.199 67 F HN 0.563 nan 8.300 nan 0.000 0.444 68 L N 5.138 125.880 121.223 -0.802 0.000 2.408 68 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 68 L C -0.879 175.574 176.870 -0.695 0.000 0.986 68 L CA -0.462 54.031 54.840 -0.579 0.000 0.820 68 L CB 2.332 43.998 42.059 -0.656 0.000 1.303 68 L HN 0.578 nan 8.230 nan 0.000 0.411 69 E N 1.943 121.936 120.200 -0.345 0.000 2.195 69 E HA 0.728 5.077 4.350 -0.000 0.000 0.271 69 E C -1.102 175.389 176.600 -0.180 0.000 0.923 69 E CA -0.856 55.374 56.400 -0.284 0.000 0.790 69 E CB 2.894 32.655 29.700 0.101 0.000 1.155 69 E HN 0.386 nan 8.360 nan 0.000 0.402 70 V N -0.676 119.071 119.914 -0.278 0.000 3.001 70 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 70 V C -1.098 175.123 176.094 0.212 0.000 1.099 70 V CA -0.915 61.351 62.300 -0.056 0.000 0.989 70 V CB 2.330 34.065 31.823 -0.147 0.000 1.040 70 V HN 0.844 nan 8.190 nan 0.000 0.434 71 W N 4.794 126.141 121.300 0.078 0.000 3.211 71 W HA 0.674 5.334 4.660 0.000 0.000 0.335 71 W C -1.829 174.844 176.519 0.255 0.000 1.113 71 W CA -0.456 57.026 57.345 0.229 0.000 1.235 71 W CB 2.093 31.733 29.460 0.301 0.000 1.365 71 W HN 1.041 nan 8.180 nan 0.000 0.476 72 Q N 3.926 123.598 119.800 -0.213 0.000 2.377 72 Q HA 0.726 5.065 4.340 -0.000 0.000 0.279 72 Q C -1.275 174.345 176.000 -0.634 0.000 1.049 72 Q CA -0.929 54.691 55.803 -0.305 0.000 0.825 72 Q CB 2.064 30.711 28.738 -0.151 0.000 1.401 72 Q HN 0.443 nan 8.270 nan 0.000 0.404 73 A N 1.796 123.968 122.820 -1.080 0.000 2.425 73 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 73 A C -0.130 177.126 177.584 -0.546 0.000 1.077 73 A CA 0.206 51.604 52.037 -1.065 0.000 0.781 73 A CB -0.090 18.248 19.000 -1.102 0.000 1.020 73 A HN 0.879 nan 8.150 nan 0.000 0.494 74 D N 0.580 120.682 120.400 -0.498 0.000 2.380 74 D HA 0.341 4.981 4.640 -0.000 0.000 0.254 74 D C 1.186 177.121 176.300 -0.609 0.000 1.288 74 D CA 0.214 53.717 54.000 -0.828 0.000 1.008 74 D CB 0.162 40.510 40.800 -0.754 0.000 1.099 74 D HN 0.483 nan 8.370 nan 0.000 0.537 75 A N -0.143 122.319 122.820 -0.596 0.000 2.024 75 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 75 A C 1.529 178.943 177.584 -0.283 0.000 1.164 75 A CA 1.273 53.080 52.037 -0.384 0.000 0.643 75 A CB -0.760 18.048 19.000 -0.321 0.000 0.806 75 A HN 0.560 nan 8.150 nan 0.000 0.451 76 N N -0.475 118.068 118.700 -0.262 0.000 2.383 76 N HA 0.173 4.912 4.740 -0.000 0.000 0.192 76 N C 0.990 176.387 175.510 -0.187 0.000 1.141 76 N CA 0.917 53.855 53.050 -0.187 0.000 0.851 76 N CB 0.133 38.536 38.487 -0.140 0.000 0.976 76 N HN 0.641 nan 8.380 nan 0.000 0.465 77 G N 0.795 109.442 108.800 -0.255 0.000 2.198 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G C -0.385 174.369 174.900 -0.244 0.000 1.042 77 G CA -0.150 44.795 45.100 -0.257 0.000 0.791 77 G HN 0.385 nan 8.290 nan 0.000 0.502 78 E N -0.742 119.300 120.200 -0.263 0.000 2.187 78 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 78 E C -0.858 175.614 176.600 -0.213 0.000 0.896 78 E CA -0.901 55.403 56.400 -0.159 0.000 0.766 78 E CB 1.400 31.052 29.700 -0.079 0.000 1.142 78 E HN 0.295 nan 8.360 nan 0.000 0.408 79 Y N 2.014 122.265 120.300 -0.081 0.000 2.436 79 Y HA 0.022 4.572 4.550 -0.000 0.000 0.343 79 Y C 0.495 176.384 175.900 -0.020 0.000 1.008 79 Y CA -0.289 57.718 58.100 -0.154 0.000 1.241 79 Y CB 0.769 39.185 38.460 -0.073 0.000 1.153 79 Y HN 0.191 nan 8.280 nan 0.000 0.521 80 Q N 4.424 124.282 119.800 0.097 0.000 2.456 80 Q HA 0.055 4.394 4.340 -0.000 0.000 0.234 80 Q C 0.258 176.425 176.000 0.279 0.000 1.061 80 Q CA -0.229 55.676 55.803 0.169 0.000 0.896 80 Q CB 0.860 29.694 28.738 0.160 0.000 1.233 80 Q HN 0.812 nan 8.270 nan 0.000 0.506 81 D N 0.599 121.209 120.400 0.350 0.000 2.249 81 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 81 D C 0.327 176.805 176.300 0.297 0.000 0.962 81 D CA 0.090 54.362 54.000 0.452 0.000 0.860 81 D CB 0.114 41.133 40.800 0.366 0.000 0.955 81 D HN 0.316 nan 8.370 nan 0.000 0.505 82 A N 0.855 123.796 122.820 0.200 0.000 2.541 82 A HA 0.105 4.425 4.320 -0.000 0.000 0.293 82 A C -0.609 177.072 177.584 0.161 0.000 1.307 82 A CA -0.333 51.795 52.037 0.151 0.000 0.978 82 A CB -1.328 17.732 19.000 0.101 0.000 1.111 82 A HN 0.301 nan 8.150 nan 0.000 0.535 83 Y N 3.502 123.861 120.300 0.098 0.000 2.425 83 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 83 Y C 0.267 176.215 175.900 0.080 0.000 1.157 83 Y CA 0.663 58.827 58.100 0.106 0.000 1.372 83 Y CB 0.483 39.009 38.460 0.110 0.000 1.253 83 Y HN 0.723 nan 8.280 nan 0.000 0.536 84 N N 5.654 124.052 118.700 -0.504 0.000 2.554 84 N HA 0.088 4.828 4.740 -0.000 0.000 0.271 84 N C -0.394 174.951 175.510 -0.275 0.000 1.081 84 N CA -0.477 52.463 53.050 -0.184 0.000 0.994 84 N CB 1.044 39.496 38.487 -0.058 0.000 1.641 84 N HN 0.837 nan 8.380 nan 0.000 0.511 85 L N 1.714 122.881 121.223 -0.094 0.000 2.450 85 L HA -0.013 4.326 4.340 -0.000 0.000 0.224 85 L C 1.187 178.037 176.870 -0.035 0.000 1.149 85 L CA 1.007 55.819 54.840 -0.046 0.000 0.816 85 L CB -0.010 42.090 42.059 0.069 0.000 0.932 85 L HN 0.581 nan 8.230 nan 0.000 0.449 86 E N -0.585 119.596 120.200 -0.033 0.000 2.479 86 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 86 E C 0.121 176.709 176.600 -0.019 0.000 1.049 86 E CA -0.313 56.080 56.400 -0.013 0.000 0.870 86 E CB 0.374 30.074 29.700 0.001 0.000 0.944 86 E HN 0.419 nan 8.360 nan 0.000 0.492 87 N N 0.069 118.738 118.700 -0.052 0.000 2.513 87 N HA 0.088 4.828 4.740 -0.000 0.000 0.274 87 N C 0.503 176.010 175.510 -0.005 0.000 1.189 87 N CA 0.118 53.151 53.050 -0.029 0.000 0.975 87 N CB 1.307 39.759 38.487 -0.058 0.000 1.157 87 N HN -0.013 nan 8.380 nan 0.000 0.465 88 A N 0.770 123.616 122.820 0.044 0.000 2.014 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 88 A C 0.245 177.917 177.584 0.148 0.000 1.163 88 A CA 1.026 53.113 52.037 0.083 0.000 0.652 88 A CB -0.208 18.846 19.000 0.091 0.000 0.808 88 A HN 0.561 nan 8.150 nan 0.000 0.449 89 F N -0.226 119.699 119.950 -0.042 0.000 2.574 89 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 89 F C -1.490 174.267 175.800 -0.070 0.000 1.130 89 F CA -1.356 56.608 58.000 -0.059 0.000 0.936 89 F CB 1.456 40.409 39.000 -0.078 0.000 1.219 89 F HN -0.067 nan 8.300 nan 0.000 0.445 90 N N 3.056 121.177 118.700 -0.966 0.000 2.284 90 N HA 0.221 4.960 4.740 -0.000 0.000 0.300 90 N C -0.134 174.765 175.510 -1.017 0.000 1.047 90 N CA -0.390 52.255 53.050 -0.676 0.000 0.821 90 N CB 2.248 40.449 38.487 -0.477 0.000 1.337 90 N HN 0.572 nan 8.380 nan 0.000 0.482 91 S N 0.671 116.109 115.700 -0.438 0.000 2.522 91 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 91 S C 0.208 174.872 174.600 0.108 0.000 0.986 91 S CA 0.442 58.449 58.200 -0.322 0.000 0.929 91 S CB -0.119 62.791 63.200 -0.485 0.000 0.769 91 S HN 0.528 nan 8.310 nan 0.000 0.529 92 F N 0.489 120.599 119.950 0.267 0.000 2.538 92 F HA 0.717 5.244 4.527 -0.001 0.000 0.325 92 F C 0.204 176.164 175.800 0.266 0.000 1.066 92 F CA -0.358 57.906 58.000 0.440 0.000 0.946 92 F CB 1.403 40.739 39.000 0.560 0.000 1.199 92 F HN -0.004 nan 8.300 nan 0.000 0.473 93 G N 3.591 111.954 108.800 -0.729 0.000 2.608 93 G HA2 0.627 4.587 3.960 -0.000 0.000 0.291 93 G HA3 0.627 4.587 3.960 -0.000 0.000 0.291 93 G C -2.060 172.362 174.900 -0.797 0.000 1.425 93 G CA -1.184 43.601 45.100 -0.526 0.000 0.787 93 G HN 0.681 nan 8.290 nan 0.000 0.484 94 R N -0.722 119.499 120.500 -0.465 0.000 2.771 94 R HA 0.847 5.187 4.340 -0.000 0.000 0.274 94 R C -1.151 174.773 176.300 -0.627 0.000 0.987 94 R CA -0.749 55.089 56.100 -0.437 0.000 0.908 94 R CB 2.073 32.372 30.300 -0.000 0.000 1.213 94 R HN 0.672 nan 8.270 nan 0.000 0.468 95 T N -0.753 113.408 114.554 -0.655 0.000 2.731 95 T HA 0.807 5.157 4.350 -0.000 0.000 0.300 95 T C -1.839 172.695 174.700 -0.276 0.000 1.283 95 T CA -0.233 61.403 62.100 -0.774 0.000 1.005 95 T CB 1.988 70.565 68.868 -0.485 0.000 1.420 95 T HN 0.789 nan 8.240 nan 0.000 0.503 96 A N 0.873 123.693 122.820 -0.000 0.000 2.608 96 A HA 0.739 5.058 4.320 -0.000 0.000 0.292 96 A C -0.600 177.148 177.584 0.275 0.000 1.066 96 A CA -0.337 51.841 52.037 0.235 0.000 0.676 96 A CB 1.111 20.351 19.000 0.401 0.000 1.277 96 A HN 1.209 nan 8.150 nan 0.000 0.413 97 T N -0.376 114.348 114.554 0.283 0.000 2.779 97 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 97 T C 0.180 175.008 174.700 0.213 0.000 0.987 97 T CA 0.202 62.447 62.100 0.241 0.000 0.966 97 T CB 1.049 70.046 68.868 0.215 0.000 0.933 97 T HN 1.671 nan 8.240 nan 0.000 0.442 98 T N 0.052 114.705 114.554 0.166 0.000 2.841 98 T HA 0.544 4.894 4.350 -0.000 0.000 0.276 98 T C 0.668 175.497 174.700 0.215 0.000 1.003 98 T CA -1.041 61.192 62.100 0.221 0.000 0.995 98 T CB 0.708 69.671 68.868 0.158 0.000 1.260 98 T HN 0.376 nan 8.240 nan 0.000 0.581 99 F N 0.746 120.765 119.950 0.114 0.000 2.234 99 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 99 F C 2.289 178.128 175.800 0.066 0.000 1.087 99 F CA 1.043 59.095 58.000 0.086 0.000 1.340 99 F CB -0.084 38.966 39.000 0.084 0.000 1.031 99 F HN 0.555 nan 8.300 nan 0.000 0.500 100 D N 0.233 120.782 120.400 0.248 0.000 2.103 100 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 100 D C 0.919 177.281 176.300 0.103 0.000 0.978 100 D CA 1.056 55.147 54.000 0.152 0.000 0.829 100 D CB -0.262 40.613 40.800 0.125 0.000 0.981 100 D HN 0.127 nan 8.370 nan 0.000 0.464 101 A N 0.238 123.120 122.820 0.102 0.000 2.273 101 A HA 0.558 4.877 4.320 -0.000 0.000 0.315 101 A C 1.060 178.678 177.584 0.058 0.000 1.256 101 A CA -0.289 51.794 52.037 0.078 0.000 0.851 101 A CB 1.476 20.541 19.000 0.109 0.000 1.172 101 A HN 0.126 nan 8.150 nan 0.000 0.508 102 G N 1.124 109.928 108.800 0.008 0.000 2.813 102 G HA2 0.179 4.138 3.960 -0.000 0.000 0.209 102 G HA3 0.179 4.138 3.960 -0.000 0.000 0.209 102 G C 0.419 175.301 174.900 -0.029 0.000 1.150 102 G CA 0.367 45.446 45.100 -0.035 0.000 0.785 102 G HN 0.694 nan 8.290 nan 0.000 0.535 103 E N 0.746 120.932 120.200 -0.023 0.000 2.187 103 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 103 E C -0.110 176.467 176.600 -0.038 0.000 0.896 103 E CA -1.311 55.025 56.400 -0.107 0.000 0.766 103 E CB 1.084 30.702 29.700 -0.137 0.000 1.142 103 E HN 0.294 nan 8.360 nan 0.000 0.408 104 W N 2.891 124.188 121.300 -0.005 0.000 2.332 104 W HA 0.596 5.255 4.660 -0.000 0.000 0.351 104 W C -0.644 175.848 176.519 -0.045 0.000 1.195 104 W CA -0.729 56.602 57.345 -0.024 0.000 1.334 104 W CB 0.340 29.771 29.460 -0.048 0.000 1.206 104 W HN 0.517 nan 8.180 nan 0.000 0.637 105 T N -0.677 114.013 114.554 0.228 0.000 2.883 105 T HA 0.709 5.059 4.350 -0.000 0.000 0.301 105 T C -1.669 173.074 174.700 0.072 0.000 1.158 105 T CA -0.873 61.250 62.100 0.038 0.000 1.007 105 T CB 2.267 71.091 68.868 -0.073 0.000 1.186 105 T HN 0.515 nan 8.240 nan 0.000 0.499 106 L N 1.172 122.352 121.223 -0.073 0.000 2.482 106 L HA 0.547 4.886 4.340 -0.000 0.000 0.263 106 L C -1.402 175.314 176.870 -0.255 0.000 0.957 106 L CA -0.432 54.351 54.840 -0.096 0.000 0.836 106 L CB 2.111 44.215 42.059 0.075 0.000 1.324 106 L HN 0.882 nan 8.230 nan 0.000 0.406 107 H N 2.691 121.788 119.070 0.044 0.000 2.489 107 H HA 0.702 5.258 4.556 -0.000 0.000 0.343 107 H C -0.629 174.743 175.328 0.075 0.000 1.086 107 H CA -0.310 55.785 56.048 0.078 0.000 1.198 107 H CB 2.225 32.038 29.762 0.085 0.000 1.490 107 H HN 0.686 nan 8.280 nan 0.000 0.504 108 T N 1.149 115.798 114.554 0.158 0.000 2.646 108 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 108 T C -1.329 173.370 174.700 -0.001 0.000 1.363 108 T CA -0.246 61.933 62.100 0.131 0.000 1.056 108 T CB 0.810 69.758 68.868 0.133 0.000 1.779 108 T HN 0.419 nan 8.240 nan 0.000 0.459 109 V N 0.223 120.103 119.914 -0.056 0.000 2.914 109 V HA 0.741 4.860 4.120 -0.000 0.000 0.314 109 V C -0.308 175.657 176.094 -0.216 0.000 1.084 109 V CA -1.151 61.003 62.300 -0.244 0.000 0.963 109 V CB 1.597 33.151 31.823 -0.449 0.000 1.025 109 V HN 0.990 nan 8.190 nan 0.000 0.432 110 K N 4.174 124.416 120.400 -0.263 0.000 2.412 110 K HA 0.302 4.622 4.320 -0.000 0.000 0.284 110 K C -2.237 174.150 176.600 -0.355 0.000 1.046 110 K CA -1.325 54.732 56.287 -0.383 0.000 0.999 110 K CB 0.677 32.890 32.500 -0.478 0.000 0.941 110 K HN 0.692 nan 8.250 nan 0.000 0.474 111 P HA 0.042 nan 4.420 nan 0.000 0.271 111 P C -0.054 177.064 177.300 -0.302 0.000 1.218 111 P CA -0.285 62.617 63.100 -0.330 0.000 0.780 111 P CB 1.028 32.538 31.700 -0.316 0.000 0.901 112 G N 1.503 110.117 108.800 -0.310 0.000 2.588 112 G HA2 0.336 4.295 3.960 -0.000 0.000 0.278 112 G HA3 0.336 4.295 3.960 -0.000 0.000 0.278 112 G C -0.547 174.233 174.900 -0.200 0.000 1.307 112 G CA -0.560 44.400 45.100 -0.234 0.000 1.016 112 G HN 0.381 nan 8.290 nan 0.000 0.503 113 V N 0.243 120.083 119.914 -0.123 0.000 2.465 113 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 113 V C 0.561 176.626 176.094 -0.048 0.000 1.045 113 V CA -0.400 61.866 62.300 -0.057 0.000 0.938 113 V CB 0.895 32.707 31.823 -0.018 0.000 0.986 113 V HN 0.698 nan 8.190 nan 0.000 0.467 114 V N 2.622 122.540 119.914 0.006 0.000 2.919 114 V HA 0.743 4.863 4.120 -0.000 0.000 0.316 114 V C -0.379 175.764 176.094 0.082 0.000 1.077 114 V CA -1.010 61.318 62.300 0.046 0.000 0.977 114 V CB 2.206 34.086 31.823 0.094 0.000 1.039 114 V HN 0.702 nan 8.190 nan 0.000 0.441 115 N N 2.718 121.459 118.700 0.068 0.000 2.492 115 N HA 0.399 5.139 4.740 -0.000 0.000 0.289 115 N C -0.238 175.306 175.510 0.057 0.000 1.133 115 N CA -0.436 52.647 53.050 0.055 0.000 0.961 115 N CB 1.062 39.571 38.487 0.036 0.000 1.186 115 N HN 1.043 nan 8.380 nan 0.000 0.493 116 N N -0.361 118.360 118.700 0.035 0.000 2.327 116 N HA 0.158 4.898 4.740 -0.000 0.000 0.257 116 N C 0.560 176.076 175.510 0.010 0.000 1.281 116 N CA -0.237 52.821 53.050 0.013 0.000 0.942 116 N CB 0.054 38.535 38.487 -0.012 0.000 1.199 116 N HN 0.434 nan 8.380 nan 0.000 0.532 117 A N -0.819 122.000 122.820 -0.002 0.000 2.066 117 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 117 A C 1.880 179.466 177.584 0.003 0.000 1.157 117 A CA 1.405 53.443 52.037 0.001 0.000 0.670 117 A CB -1.105 17.892 19.000 -0.006 0.000 0.804 117 A HN 0.864 nan 8.150 nan 0.000 0.453 118 A N -1.519 121.301 122.820 0.001 0.000 2.259 118 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 118 A C 1.714 179.301 177.584 0.005 0.000 1.201 118 A CA 1.070 53.108 52.037 0.002 0.000 0.824 118 A CB -1.018 17.981 19.000 -0.001 0.000 0.838 118 A HN 1.778 nan 8.150 nan 0.000 0.485 119 G N -1.621 107.184 108.800 0.009 0.000 2.162 119 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.260 119 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.260 119 G C 0.150 175.058 174.900 0.012 0.000 0.976 119 G CA 0.246 45.353 45.100 0.011 0.000 0.655 119 G HN 0.791 nan 8.290 nan 0.000 0.533 120 V N 1.810 121.731 119.914 0.011 0.000 2.439 120 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 120 V C -1.614 174.493 176.094 0.022 0.000 1.039 120 V CA -1.680 60.628 62.300 0.012 0.000 0.913 120 V CB 1.673 33.500 31.823 0.006 0.000 0.983 120 V HN 0.092 nan 8.190 nan 0.000 0.460 121 P HA 0.216 nan 4.420 nan 0.000 0.268 121 P C -0.442 176.894 177.300 0.059 0.000 1.205 121 P CA 0.096 63.221 63.100 0.041 0.000 0.771 121 P CB 0.434 32.154 31.700 0.033 0.000 0.858 122 M N 1.908 121.564 119.600 0.093 0.000 2.423 122 M HA 0.521 5.000 4.480 -0.000 0.000 0.335 122 M C 0.527 176.949 176.300 0.204 0.000 1.177 122 M CA -0.799 54.580 55.300 0.131 0.000 1.038 122 M CB 1.667 34.344 32.600 0.127 0.000 1.641 122 M HN 0.314 nan 8.290 nan 0.000 0.455 123 A N 2.976 125.968 122.820 0.288 0.000 2.406 123 A HA 0.456 4.776 4.320 -0.000 0.000 0.243 123 A C -2.450 175.359 177.584 0.375 0.000 1.082 123 A CA -1.176 51.056 52.037 0.325 0.000 0.786 123 A CB -0.730 18.507 19.000 0.394 0.000 1.029 123 A HN 0.443 nan 8.150 nan 0.000 0.495 124 P HA 0.120 nan 4.420 nan 0.000 0.262 124 P C -0.638 176.753 177.300 0.151 0.000 1.182 124 P CA 1.008 64.194 63.100 0.144 0.000 0.761 124 P CB 0.218 31.984 31.700 0.109 0.000 0.795 125 H N 2.262 121.237 119.070 -0.159 0.000 3.008 125 H HA 0.550 5.106 4.556 -0.000 0.000 0.354 125 H C -1.246 173.934 175.328 -0.248 0.000 1.252 125 H CA -1.045 54.747 56.048 -0.427 0.000 1.117 125 H CB 1.067 30.346 29.762 -0.805 0.000 1.857 125 H HN 0.157 nan 8.280 nan 0.000 0.547 126 I N 2.005 122.430 120.570 -0.242 0.000 2.433 126 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 126 I C -0.372 175.734 176.117 -0.019 0.000 1.001 126 I CA -0.862 60.347 61.300 -0.152 0.000 1.119 126 I CB 1.728 39.626 38.000 -0.172 0.000 1.289 126 I HN 0.419 nan 8.210 nan 0.000 0.438 127 N N 7.454 126.238 118.700 0.139 0.000 2.422 127 N HA 0.466 5.206 4.740 -0.000 0.000 0.264 127 N C -0.704 174.935 175.510 0.216 0.000 1.063 127 N CA -0.137 53.062 53.050 0.248 0.000 0.959 127 N CB 2.100 40.810 38.487 0.372 0.000 1.087 127 N HN 0.430 nan 8.380 nan 0.000 0.483 128 I N 1.108 121.800 120.570 0.203 0.000 2.433 128 I HA 0.172 4.341 4.170 -0.000 0.000 0.292 128 I C 0.014 176.258 176.117 0.211 0.000 1.001 128 I CA -0.509 60.873 61.300 0.136 0.000 1.119 128 I CB 1.623 39.645 38.000 0.037 0.000 1.289 128 I HN 0.228 nan 8.210 nan 0.000 0.438 129 S N 6.452 122.230 115.700 0.130 0.000 2.433 129 S HA 0.527 4.996 4.470 -0.000 0.000 0.310 129 S C -0.638 173.854 174.600 -0.179 0.000 1.097 129 S CA -0.468 57.739 58.200 0.011 0.000 1.103 129 S CB 1.320 64.595 63.200 0.124 0.000 0.992 129 S HN 0.358 nan 8.310 nan 0.000 0.469 130 L N 4.191 125.231 121.223 -0.305 0.000 2.309 130 L HA 0.780 5.120 4.340 -0.000 0.000 0.282 130 L C -1.662 174.955 176.870 -0.422 0.000 1.036 130 L CA -0.142 54.554 54.840 -0.241 0.000 0.806 130 L CB 0.372 42.350 42.059 -0.135 0.000 1.220 130 L HN 0.540 nan 8.230 nan 0.000 0.429 131 F N 3.916 123.892 119.950 0.043 0.000 2.578 131 F HA 0.894 5.421 4.527 -0.001 0.000 0.311 131 F C 0.094 175.956 175.800 0.103 0.000 1.094 131 F CA 0.006 58.071 58.000 0.108 0.000 0.923 131 F CB 2.080 41.232 39.000 0.254 0.000 1.230 131 F HN 0.771 nan 8.300 nan 0.000 0.450 132 A N 1.682 124.636 122.820 0.223 0.000 2.515 132 A HA 0.648 4.967 4.320 -0.000 0.000 0.292 132 A C -1.331 176.284 177.584 0.051 0.000 1.065 132 A CA -1.236 50.874 52.037 0.121 0.000 0.641 132 A CB 1.225 20.276 19.000 0.085 0.000 1.306 132 A HN 0.856 nan 8.150 nan 0.000 0.441 133 R N 0.188 120.690 120.500 0.004 0.000 2.537 133 R HA 0.477 4.817 4.340 -0.000 0.000 0.280 133 R C 0.905 177.198 176.300 -0.011 0.000 1.058 133 R CA 0.715 56.799 56.100 -0.025 0.000 1.057 133 R CB 0.274 30.534 30.300 -0.065 0.000 0.973 133 R HN 2.532 nan 8.270 nan 0.000 0.438 134 G N 2.603 111.394 108.800 -0.015 0.000 2.217 134 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.246 134 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.246 134 G C 0.085 174.970 174.900 -0.026 0.000 0.990 134 G CA 0.099 45.189 45.100 -0.016 0.000 0.627 134 G HN 0.594 nan 8.290 nan 0.000 0.522 135 I N 1.911 122.467 120.570 -0.023 0.000 2.359 135 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 135 I C 0.873 176.974 176.117 -0.026 0.000 1.018 135 I CA -0.927 60.342 61.300 -0.051 0.000 1.173 135 I CB 1.234 39.191 38.000 -0.072 0.000 1.326 135 I HN -0.050 nan 8.210 nan 0.000 0.462 136 N N 5.531 124.206 118.700 -0.042 0.000 2.270 136 N HA 0.082 4.822 4.740 -0.000 0.000 0.181 136 N C 0.260 175.764 175.510 -0.008 0.000 1.016 136 N CA 1.163 54.201 53.050 -0.020 0.000 0.870 136 N CB 0.870 39.340 38.487 -0.028 0.000 0.979 136 N HN 0.515 nan 8.380 nan 0.000 0.431 137 I N 1.500 122.035 120.570 -0.058 0.000 2.569 137 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 137 I C -0.276 175.715 176.117 -0.210 0.000 1.088 137 I CA -0.882 60.373 61.300 -0.075 0.000 1.047 137 I CB 1.504 39.429 38.000 -0.126 0.000 1.237 137 I HN 0.119 nan 8.210 nan 0.000 0.421 138 H N 6.574 125.453 119.070 -0.319 0.000 2.983 138 H HA 0.139 4.695 4.556 -0.001 0.000 0.361 138 H C -1.448 173.491 175.328 -0.648 0.000 1.145 138 H CA -0.067 55.604 56.048 -0.628 0.000 1.404 138 H CB 0.472 29.522 29.762 -1.186 0.000 1.356 138 H HN 0.493 nan 8.280 nan 0.000 0.612 139 L N 3.101 123.945 121.223 -0.631 0.000 2.296 139 L HA 0.216 4.556 4.340 -0.000 0.000 0.286 139 L C 0.226 176.859 176.870 -0.395 0.000 1.023 139 L CA -0.643 53.814 54.840 -0.637 0.000 0.812 139 L CB 1.124 42.609 42.059 -0.956 0.000 1.223 139 L HN 0.571 nan 8.230 nan 0.000 0.421 140 H N 1.584 120.678 119.070 0.039 0.000 2.473 140 H HA 0.455 5.010 4.556 -0.001 0.000 0.327 140 H C -0.234 175.398 175.328 0.506 0.000 1.105 140 H CA -0.082 56.141 56.048 0.293 0.000 1.280 140 H CB 2.155 32.145 29.762 0.380 0.000 1.450 140 H HN 0.508 nan 8.280 nan 0.000 0.492 141 T N 2.248 117.151 114.554 0.581 0.000 2.754 141 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 141 T C -0.856 174.129 174.700 0.475 0.000 1.205 141 T CA -0.806 61.581 62.100 0.479 0.000 1.009 141 T CB 1.780 70.821 68.868 0.289 0.000 1.368 141 T HN 0.614 nan 8.240 nan 0.000 0.509 142 R N 0.949 121.710 120.500 0.435 0.000 2.686 142 R HA 0.624 4.963 4.340 -0.000 0.000 0.283 142 R C -1.275 175.010 176.300 -0.026 0.000 0.978 142 R CA -0.845 55.381 56.100 0.210 0.000 0.897 142 R CB 2.101 32.544 30.300 0.239 0.000 1.192 142 R HN 0.552 nan 8.270 nan 0.000 0.457 143 L N 2.995 123.972 121.223 -0.410 0.000 2.287 143 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 143 L C -1.399 175.028 176.870 -0.738 0.000 1.022 143 L CA -0.443 53.899 54.840 -0.830 0.000 0.814 143 L CB 0.524 41.861 42.059 -1.204 0.000 1.217 143 L HN 0.561 nan 8.230 nan 0.000 0.420 144 Y N 3.679 123.698 120.300 -0.468 0.000 2.654 144 Y HA 0.575 5.125 4.550 -0.001 0.000 0.328 144 Y C -0.592 174.893 175.900 -0.691 0.000 1.174 144 Y CA -0.247 57.593 58.100 -0.433 0.000 1.293 144 Y CB 1.505 39.906 38.460 -0.098 0.000 1.464 144 Y HN 0.382 nan 8.280 nan 0.000 0.559 145 F N 0.292 120.293 119.950 0.084 0.000 2.546 145 F HA 0.221 4.747 4.527 -0.000 0.000 0.320 145 F C 0.679 176.537 175.800 0.096 0.000 1.076 145 F CA -1.008 56.957 58.000 -0.058 0.000 0.928 145 F CB 1.317 40.171 39.000 -0.244 0.000 1.189 145 F HN 0.519 nan 8.300 nan 0.000 0.465 146 D N -0.531 120.067 120.400 0.330 0.000 2.317 146 D HA -0.139 4.500 4.640 -0.000 0.000 0.211 146 D C 0.865 177.296 176.300 0.218 0.000 0.966 146 D CA 0.758 54.900 54.000 0.236 0.000 0.876 146 D CB -0.531 40.390 40.800 0.201 0.000 0.927 146 D HN 0.556 nan 8.370 nan 0.000 0.519 147 D N 0.091 120.661 120.400 0.284 0.000 2.328 147 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 147 D C 0.403 176.792 176.300 0.148 0.000 1.066 147 D CA 0.096 54.217 54.000 0.201 0.000 0.861 147 D CB -0.200 40.724 40.800 0.205 0.000 0.912 147 D HN 0.114 nan 8.370 nan 0.000 0.521 148 E N 0.097 120.399 120.200 0.169 0.000 2.989 148 E HA 0.309 4.658 4.350 -0.000 0.000 0.207 148 E C 1.092 177.757 176.600 0.108 0.000 0.989 148 E CA -0.236 56.245 56.400 0.134 0.000 1.186 148 E CB 0.948 30.758 29.700 0.184 0.000 1.141 148 E HN 0.304 nan 8.360 nan 0.000 0.454 149 A N 0.759 123.631 122.820 0.086 0.000 1.986 149 A HA -0.286 4.033 4.320 -0.000 0.000 0.220 149 A C 2.089 179.695 177.584 0.036 0.000 1.171 149 A CA 1.494 53.564 52.037 0.055 0.000 0.640 149 A CB -0.166 18.861 19.000 0.045 0.000 0.811 149 A HN 0.260 nan 8.150 nan 0.000 0.451 150 Q N -0.780 119.043 119.800 0.038 0.000 2.016 150 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 150 Q C 2.424 178.440 176.000 0.027 0.000 0.978 150 Q CA 1.419 57.238 55.803 0.027 0.000 0.833 150 Q CB -0.360 28.392 28.738 0.023 0.000 0.895 150 Q HN 0.655 nan 8.270 nan 0.000 0.427 151 A N 1.368 124.214 122.820 0.044 0.000 1.968 151 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 151 A C 1.669 179.283 177.584 0.049 0.000 1.169 151 A CA 1.005 53.074 52.037 0.054 0.000 0.638 151 A CB -0.284 18.763 19.000 0.078 0.000 0.812 151 A HN 0.253 nan 8.150 nan 0.000 0.446 152 N N 0.796 119.521 118.700 0.042 0.000 2.381 152 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 152 N C 1.546 177.010 175.510 -0.076 0.000 1.025 152 N CA 1.276 54.300 53.050 -0.043 0.000 0.888 152 N CB -0.384 38.064 38.487 -0.065 0.000 0.965 152 N HN 0.490 nan 8.380 nan 0.000 0.438 153 A N 0.353 123.153 122.820 -0.033 0.000 2.169 153 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 153 A C 1.611 179.176 177.584 -0.031 0.000 1.153 153 A CA 0.794 52.809 52.037 -0.036 0.000 0.756 153 A CB 0.185 19.174 19.000 -0.017 0.000 0.813 153 A HN -0.002 nan 8.150 nan 0.000 0.471 154 K N -0.983 119.405 120.400 -0.020 0.000 2.358 154 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 154 K C 0.223 176.816 176.600 -0.012 0.000 1.030 154 K CA -0.159 56.121 56.287 -0.011 0.000 1.097 154 K CB -1.080 31.422 32.500 0.003 0.000 0.862 154 K HN 0.364 nan 8.250 nan 0.000 0.534 155 C N 5.473 124.757 119.300 -0.026 0.000 2.592 155 C HA 0.074 4.534 4.460 -0.000 0.000 0.408 155 C C -0.743 174.228 174.990 -0.032 0.000 1.436 155 C CA -1.250 57.758 59.018 -0.017 0.000 1.595 155 C CB 0.223 27.928 27.740 -0.058 0.000 2.487 155 C HN 0.305 nan 8.230 nan 0.000 0.610 156 P HA -0.028 nan 4.420 nan 0.000 0.241 156 P C 1.217 178.492 177.300 -0.042 0.000 1.191 156 P CA 0.995 64.079 63.100 -0.026 0.000 0.771 156 P CB 0.216 31.905 31.700 -0.019 0.000 0.929 157 V N -0.166 119.714 119.914 -0.055 0.000 2.492 157 V HA -0.094 4.026 4.120 -0.000 0.000 0.241 157 V C 2.512 178.586 176.094 -0.033 0.000 1.041 157 V CA 0.888 63.134 62.300 -0.089 0.000 1.057 157 V CB -0.965 30.753 31.823 -0.176 0.000 0.711 157 V HN -0.019 nan 8.190 nan 0.000 0.468 158 L N 1.044 122.222 121.223 -0.075 0.000 2.042 158 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 158 L C 2.103 178.944 176.870 -0.048 0.000 1.076 158 L CA 1.774 56.545 54.840 -0.114 0.000 0.749 158 L CB -1.289 40.563 42.059 -0.345 0.000 0.893 158 L HN 0.386 nan 8.230 nan 0.000 0.432 159 N N -0.560 118.111 118.700 -0.048 0.000 2.573 159 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 159 N C 1.754 177.265 175.510 0.001 0.000 1.107 159 N CA 0.579 53.614 53.050 -0.025 0.000 0.918 159 N CB -0.035 38.437 38.487 -0.025 0.000 0.966 159 N HN 0.392 nan 8.380 nan 0.000 0.448 160 L N 0.459 121.694 121.223 0.020 0.000 2.313 160 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 160 L C 0.716 177.628 176.870 0.070 0.000 1.119 160 L CA 0.351 55.217 54.840 0.043 0.000 0.809 160 L CB -0.090 41.996 42.059 0.044 0.000 0.933 160 L HN 0.016 nan 8.230 nan 0.000 0.449 161 I N 0.630 121.249 120.570 0.081 0.000 2.421 161 I HA -0.045 4.125 4.170 -0.000 0.000 0.291 161 I C 1.276 177.408 176.117 0.025 0.000 1.089 161 I CA 0.046 61.386 61.300 0.067 0.000 1.354 161 I CB 0.777 38.815 38.000 0.063 0.000 1.413 161 I HN 0.200 nan 8.210 nan 0.000 0.513 162 E N 4.286 124.499 120.200 0.022 0.000 2.058 162 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 162 E C 0.258 176.858 176.600 -0.001 0.000 0.997 162 E CA 0.999 57.404 56.400 0.009 0.000 0.801 162 E CB 0.086 29.791 29.700 0.009 0.000 0.746 162 E HN 0.581 nan 8.360 nan 0.000 0.450 163 Q N 0.245 120.042 119.800 -0.007 0.000 2.278 163 Q HA 0.119 4.459 4.340 -0.000 0.000 0.257 163 Q C -1.841 174.146 176.000 -0.021 0.000 0.928 163 Q CA -1.960 53.834 55.803 -0.014 0.000 0.932 163 Q CB 1.172 29.900 28.738 -0.017 0.000 1.221 163 Q HN -0.019 nan 8.270 nan 0.000 0.434 164 P HA -0.191 nan 4.420 nan 0.000 0.216 164 P C 0.706 177.987 177.300 -0.031 0.000 1.153 164 P CA 1.438 64.522 63.100 -0.026 0.000 0.858 164 P CB 0.498 32.185 31.700 -0.022 0.000 0.789 165 Q N -0.931 118.851 119.800 -0.031 0.000 2.291 165 Q HA -0.074 4.265 4.340 -0.000 0.000 0.206 165 Q C 2.192 178.164 176.000 -0.047 0.000 0.976 165 Q CA 1.162 56.943 55.803 -0.036 0.000 0.875 165 Q CB -0.608 28.110 28.738 -0.034 0.000 0.927 165 Q HN 0.292 nan 8.270 nan 0.000 0.450 166 R N -0.020 120.450 120.500 -0.050 0.000 2.119 166 R HA 0.070 4.410 4.340 -0.000 0.000 0.222 166 R C 2.039 178.295 176.300 -0.073 0.000 1.088 166 R CA 0.695 56.755 56.100 -0.068 0.000 0.984 166 R CB -0.009 30.252 30.300 -0.065 0.000 0.884 166 R HN 0.210 nan 8.270 nan 0.000 0.447 167 R N 0.700 121.168 120.500 -0.054 0.000 2.120 167 R HA -0.119 4.220 4.340 -0.000 0.000 0.234 167 R C 1.868 178.141 176.300 -0.046 0.000 1.123 167 R CA 1.185 57.252 56.100 -0.056 0.000 0.975 167 R CB -0.055 30.205 30.300 -0.065 0.000 0.866 167 R HN 0.327 nan 8.270 nan 0.000 0.446 168 E N -0.263 119.914 120.200 -0.040 0.000 2.153 168 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 168 E C 1.841 178.434 176.600 -0.013 0.000 0.988 168 E CA 1.666 58.054 56.400 -0.021 0.000 0.811 168 E CB -0.003 29.682 29.700 -0.025 0.000 0.746 168 E HN 0.434 nan 8.360 nan 0.000 0.466 169 T N -0.990 113.534 114.554 -0.049 0.000 3.051 169 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 169 T C 1.586 176.283 174.700 -0.006 0.000 1.127 169 T CA 0.560 62.610 62.100 -0.083 0.000 1.107 169 T CB -0.098 68.674 68.868 -0.159 0.000 0.898 169 T HN 0.090 nan 8.240 nan 0.000 0.517 170 L N 0.245 121.520 121.223 0.087 0.000 2.592 170 L HA 0.447 4.786 4.340 -0.000 0.000 0.227 170 L C 0.432 177.522 176.870 0.366 0.000 1.127 170 L CA 0.015 55.035 54.840 0.300 0.000 0.884 170 L CB -0.074 42.158 42.059 0.288 0.000 1.065 170 L HN 0.306 nan 8.230 nan 0.000 0.457 171 I N 1.048 121.762 120.570 0.239 0.000 2.330 171 I HA 0.299 4.468 4.170 -0.000 0.000 0.286 171 I C 0.531 176.782 176.117 0.224 0.000 1.025 171 I CA -0.390 61.021 61.300 0.186 0.000 1.197 171 I CB 1.455 39.524 38.000 0.114 0.000 1.358 171 I HN -0.038 nan 8.210 nan 0.000 0.467 172 A N 5.277 128.231 122.820 0.223 0.000 2.425 172 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 172 A C 0.491 178.262 177.584 0.311 0.000 1.084 172 A CA -0.402 51.819 52.037 0.306 0.000 0.781 172 A CB 0.197 19.271 19.000 0.124 0.000 1.019 172 A HN 0.747 nan 8.150 nan 0.000 0.490 173 K N 2.764 123.327 120.400 0.272 0.000 2.285 173 K HA 0.383 4.703 4.320 -0.000 0.000 0.286 173 K C 0.273 177.008 176.600 0.226 0.000 1.072 173 K CA -0.423 55.994 56.287 0.217 0.000 0.913 173 K CB 0.234 32.801 32.500 0.112 0.000 1.067 173 K HN 0.905 nan 8.250 nan 0.000 0.479 174 R N 1.603 122.227 120.500 0.208 0.000 2.522 174 R HA 0.311 4.650 4.340 -0.000 0.000 0.284 174 R C 0.103 176.335 176.300 -0.112 0.000 1.032 174 R CA 0.665 56.678 56.100 -0.144 0.000 1.049 174 R CB -0.379 29.818 30.300 -0.170 0.000 0.956 174 R HN 0.986 nan 8.270 nan 0.000 0.422 175 C N 0.787 119.978 119.300 -0.181 0.000 3.311 175 C HA 0.657 5.117 4.460 -0.000 0.000 0.366 175 C C -1.321 173.587 174.990 -0.137 0.000 1.694 175 C CA -1.062 57.890 59.018 -0.110 0.000 1.244 175 C CB 1.524 29.228 27.740 -0.059 0.000 2.038 175 C HN 0.822 nan 8.230 nan 0.000 0.436 176 E N -0.180 119.970 120.200 -0.084 0.000 2.256 176 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 176 E C -1.691 174.884 176.600 -0.042 0.000 0.877 176 E CA -0.491 55.869 56.400 -0.066 0.000 0.757 176 E CB 2.389 32.059 29.700 -0.051 0.000 1.183 176 E HN 0.505 nan 8.360 nan 0.000 0.418 177 V N 3.580 123.476 119.914 -0.031 0.000 2.419 177 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 177 V C -0.680 175.415 176.094 0.002 0.000 1.017 177 V CA -0.741 61.551 62.300 -0.013 0.000 0.844 177 V CB 1.226 33.041 31.823 -0.014 0.000 1.011 177 V HN 0.832 nan 8.190 nan 0.000 0.429 178 D N 4.135 124.537 120.400 0.003 0.000 2.716 178 D HA -0.173 4.467 4.640 -0.000 0.000 0.239 178 D C 1.323 177.627 176.300 0.006 0.000 1.125 178 D CA 1.391 55.396 54.000 0.009 0.000 0.681 178 D CB -1.047 39.766 40.800 0.021 0.000 1.070 178 D HN 1.354 nan 8.370 nan 0.000 0.432 179 G N -0.155 108.643 108.800 -0.003 0.000 2.186 179 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.266 179 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.266 179 G C 0.360 175.257 174.900 -0.005 0.000 0.982 179 G CA 1.171 46.267 45.100 -0.007 0.000 0.670 179 G HN 0.592 nan 8.290 nan 0.000 0.533 180 K N 1.323 121.723 120.400 0.001 0.000 2.213 180 K HA 0.567 4.887 4.320 -0.000 0.000 0.270 180 K C 0.576 177.164 176.600 -0.019 0.000 1.002 180 K CA -0.227 56.066 56.287 0.010 0.000 0.868 180 K CB 0.648 33.174 32.500 0.044 0.000 1.093 180 K HN 0.027 nan 8.250 nan 0.000 0.454 181 T N 2.688 117.222 114.554 -0.033 0.000 2.871 181 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 181 T C -0.287 174.349 174.700 -0.107 0.000 0.998 181 T CA 0.054 62.090 62.100 -0.107 0.000 1.162 181 T CB 0.631 69.441 68.868 -0.097 0.000 0.947 181 T HN 0.643 nan 8.240 nan 0.000 0.536 182 A N 3.191 125.891 122.820 -0.201 0.000 2.527 182 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 182 A C -1.747 175.695 177.584 -0.237 0.000 1.117 182 A CA -0.904 51.069 52.037 -0.108 0.000 0.723 182 A CB 1.384 20.354 19.000 -0.049 0.000 1.313 182 A HN 0.748 nan 8.150 nan 0.000 0.411 183 Y N -0.319 120.028 120.300 0.078 0.000 2.477 183 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 183 Y C 0.223 176.161 175.900 0.064 0.000 0.981 183 Y CA -0.496 57.672 58.100 0.113 0.000 1.033 183 Y CB 2.153 40.742 38.460 0.217 0.000 1.245 183 Y HN 0.832 nan 8.280 nan 0.000 0.455 184 R N 2.678 123.312 120.500 0.223 0.000 2.460 184 R HA 0.654 4.994 4.340 -0.000 0.000 0.303 184 R C -2.173 174.262 176.300 0.224 0.000 0.968 184 R CA -0.507 55.658 56.100 0.109 0.000 0.889 184 R CB 0.897 31.219 30.300 0.037 0.000 1.123 184 R HN 0.648 nan 8.270 nan 0.000 0.455 185 F N 3.946 123.898 119.950 0.004 0.000 2.612 185 F HA 0.378 4.905 4.527 -0.001 0.000 0.332 185 F C -1.455 174.431 175.800 0.144 0.000 1.167 185 F CA -0.850 57.211 58.000 0.102 0.000 0.970 185 F CB 1.397 40.509 39.000 0.187 0.000 1.234 185 F HN 0.561 nan 8.300 nan 0.000 0.453 186 D N 5.979 126.224 120.400 -0.258 0.000 2.181 186 D HA 0.503 5.142 4.640 -0.000 0.000 0.248 186 D C -0.368 175.783 176.300 -0.249 0.000 1.020 186 D CA 0.050 53.990 54.000 -0.101 0.000 0.891 186 D CB 2.459 43.288 40.800 0.048 0.000 1.187 186 D HN 0.435 nan 8.370 nan 0.000 0.443 187 I N 1.724 122.295 120.570 0.002 0.000 2.433 187 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 187 I C 0.091 176.293 176.117 0.142 0.000 1.001 187 I CA -0.711 60.582 61.300 -0.012 0.000 1.119 187 I CB 1.383 39.463 38.000 0.133 0.000 1.289 187 I HN -0.029 nan 8.210 nan 0.000 0.438 188 R N 6.662 127.208 120.500 0.077 0.000 2.288 188 R HA 0.462 4.802 4.340 -0.000 0.000 0.326 188 R C 0.595 177.002 176.300 0.178 0.000 0.959 188 R CA -0.538 55.641 56.100 0.131 0.000 0.834 188 R CB 1.751 32.060 30.300 0.015 0.000 1.157 188 R HN 0.673 nan 8.270 nan 0.000 0.470 189 I N 0.798 121.504 120.570 0.228 0.000 2.439 189 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 189 I C 0.958 177.198 176.117 0.205 0.000 1.139 189 I CA 1.330 62.788 61.300 0.263 0.000 1.438 189 I CB 0.087 38.157 38.000 0.117 0.000 1.085 189 I HN 0.528 nan 8.210 nan 0.000 0.427 190 Q N -0.070 119.802 119.800 0.120 0.000 2.391 190 Q HA 0.469 4.808 4.340 -0.000 0.000 0.279 190 Q C -0.407 175.611 176.000 0.030 0.000 1.028 190 Q CA 0.126 55.972 55.803 0.072 0.000 0.836 190 Q CB 2.295 31.061 28.738 0.046 0.000 1.414 190 Q HN 0.287 nan 8.270 nan 0.000 0.397 191 G N 2.168 110.974 108.800 0.010 0.000 2.508 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 191 G C -0.785 174.095 174.900 -0.034 0.000 1.287 191 G CA -0.183 44.908 45.100 -0.015 0.000 0.916 191 G HN 0.713 nan 8.290 nan 0.000 0.574 192 E N 1.576 121.746 120.200 -0.050 0.000 2.558 192 E HA 0.318 4.668 4.350 -0.000 0.000 0.255 192 E C 1.466 178.018 176.600 -0.079 0.000 0.968 192 E CA 1.575 57.937 56.400 -0.064 0.000 0.939 192 E CB -0.366 29.290 29.700 -0.074 0.000 0.921 192 E HN 2.317 nan 8.360 nan 0.000 0.477 193 G N 3.976 112.729 108.800 -0.078 0.000 2.153 193 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.252 193 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.252 193 G C 0.171 175.010 174.900 -0.102 0.000 0.994 193 G CA 0.586 45.629 45.100 -0.095 0.000 0.698 193 G HN 0.683 nan 8.290 nan 0.000 0.521 194 E N 1.107 121.260 120.200 -0.079 0.000 2.558 194 E HA 0.255 4.605 4.350 -0.000 0.000 0.255 194 E C 0.706 177.198 176.600 -0.180 0.000 0.968 194 E CA 0.438 56.795 56.400 -0.072 0.000 0.939 194 E CB 0.210 29.896 29.700 -0.022 0.000 0.921 194 E HN 0.249 nan 8.360 nan 0.000 0.477 195 T N 3.399 117.782 114.554 -0.285 0.000 2.940 195 T HA 0.051 4.400 4.350 -0.000 0.000 0.309 195 T C -0.045 174.141 174.700 -0.857 0.000 1.056 195 T CA -0.624 61.139 62.100 -0.563 0.000 1.137 195 T CB 0.876 69.335 68.868 -0.682 0.000 0.976 195 T HN 0.281 nan 8.240 nan 0.000 0.547 196 V N 4.257 123.768 119.914 -0.671 0.000 2.585 196 V HA 0.206 4.326 4.120 -0.000 0.000 0.296 196 V C -0.247 175.235 176.094 -1.021 0.000 1.035 196 V CA 0.301 62.201 62.300 -0.666 0.000 1.084 196 V CB -0.397 31.103 31.823 -0.538 0.000 0.953 196 V HN 0.616 nan 8.190 nan 0.000 0.483 197 F N 4.430 124.171 119.950 -0.349 0.000 2.522 197 F HA 0.701 5.228 4.527 -0.000 0.000 0.324 197 F C -0.145 175.533 175.800 -0.203 0.000 1.077 197 F CA -0.901 56.930 58.000 -0.281 0.000 0.944 197 F CB 1.463 40.393 39.000 -0.117 0.000 1.175 197 F HN 0.250 nan 8.300 nan 0.000 0.468 198 F N 0.475 120.628 119.950 0.338 0.000 2.457 198 F HA 0.498 5.025 4.527 -0.001 0.000 0.330 198 F C -0.190 175.729 175.800 0.200 0.000 1.069 198 F CA -1.038 57.128 58.000 0.277 0.000 1.009 198 F CB 1.065 40.287 39.000 0.371 0.000 1.276 198 F HN 0.259 nan 8.300 nan 0.000 0.492 199 D N 0.526 121.140 120.400 0.356 0.000 2.787 199 D HA 0.558 5.198 4.640 -0.000 0.000 0.246 199 D C -1.265 175.122 176.300 0.146 0.000 1.150 199 D CA -0.200 53.856 54.000 0.093 0.000 0.864 199 D CB 1.139 41.979 40.800 0.066 0.000 1.481 199 D HN 0.287 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.935 119.950 -0.025 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 200 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574