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 2e2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIIVGVDAG GTKTKAVAYD cEGNFIGEGS SGPGNYHNVG LTRAIENIKE DATA SEQUENCE AVKIAAKGEA DVVGMGVAGL DSKFDWENFT PLASLIAPKV IIQHDGVIAL DATA SEQUENCE FAETLGEPGV VVIAGTGSVV EGYNGKEFLR VGGRGWLLSD DGSAYWVGRK DATA SEQUENCE ALRKVLKMMD GLENKTILYN KVLKTINVKD LDELVMWSYT SSCQIDLVAS DATA SEQUENCE IAKAVDEAAN EGDTVAMDIL KQGAELLASQ AVYLARKIGT NKVYLKGGMF DATA SEQUENCE RSNIYHKFFT LYLEKEGIIS DLGKRSPEIG AVILAYKEVG cDIKKLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 M N 1.925 121.519 119.600 -0.010 0.000 2.080 2 M HA 0.629 5.118 4.480 0.016 0.000 0.350 2 M C -1.712 174.592 176.300 0.007 0.000 1.173 2 M CA -0.504 54.790 55.300 -0.010 0.000 1.052 2 M CB 0.473 33.055 32.600 -0.030 0.000 1.577 2 M HN 0.668 nan 8.290 nan 0.000 0.455 3 I N 6.854 127.430 120.570 0.010 0.000 2.312 3 I HA 0.291 4.470 4.170 0.016 0.000 0.291 3 I C -0.583 175.562 176.117 0.047 0.000 1.031 3 I CA -0.301 61.012 61.300 0.022 0.000 1.293 3 I CB 0.643 38.642 38.000 -0.002 0.000 1.403 3 I HN 0.637 nan 8.210 nan 0.000 0.484 4 I N 7.120 127.749 120.570 0.099 0.000 2.378 4 I HA 0.400 4.580 4.170 0.016 0.000 0.291 4 I C -0.504 175.710 176.117 0.160 0.000 0.992 4 I CA -0.794 60.590 61.300 0.142 0.000 1.154 4 I CB 1.877 40.014 38.000 0.229 0.000 1.315 4 I HN 0.181 nan 8.210 nan 0.000 0.448 5 V N 4.800 124.786 119.914 0.120 0.000 2.448 5 V HA 0.597 4.726 4.120 0.016 0.000 0.295 5 V C 0.452 176.613 176.094 0.113 0.000 1.025 5 V CA -0.567 61.799 62.300 0.110 0.000 0.859 5 V CB 1.740 33.599 31.823 0.059 0.000 0.988 5 V HN 0.890 nan 8.190 nan 0.000 0.431 6 G N 3.358 112.236 108.800 0.130 0.000 2.343 6 G HA2 0.609 4.579 3.960 0.016 0.000 0.319 6 G HA3 0.609 4.579 3.960 0.016 0.000 0.319 6 G C -1.007 173.942 174.900 0.082 0.000 1.126 6 G CA -0.352 44.808 45.100 0.099 0.000 0.889 6 G HN 0.554 nan 8.290 nan 0.000 0.457 7 V N 2.074 122.023 119.914 0.059 0.000 2.656 7 V HA 0.377 4.507 4.120 0.016 0.000 0.307 7 V C -1.032 175.080 176.094 0.030 0.000 1.051 7 V CA -0.791 61.539 62.300 0.049 0.000 0.893 7 V CB 2.186 34.038 31.823 0.049 0.000 0.999 7 V HN 0.791 nan 8.190 nan 0.000 0.426 8 D N 3.533 123.950 120.400 0.028 0.000 2.462 8 D HA 0.552 5.202 4.640 0.016 0.000 0.249 8 D C 0.064 176.369 176.300 0.009 0.000 1.117 8 D CA -0.188 53.819 54.000 0.011 0.000 0.900 8 D CB 1.277 42.086 40.800 0.015 0.000 1.039 8 D HN 0.779 nan 8.370 nan 0.000 0.516 9 A N 3.214 126.032 122.820 -0.002 0.000 2.527 9 A HA 0.624 4.953 4.320 0.016 0.000 0.313 9 A C 0.793 178.362 177.584 -0.025 0.000 1.410 9 A CA -0.193 51.843 52.037 -0.001 0.000 1.060 9 A CB 0.145 19.151 19.000 0.009 0.000 1.137 9 A HN 0.536 nan 8.150 nan 0.000 0.542 10 G N 0.769 109.563 108.800 -0.010 0.000 2.557 10 G HA2 0.453 4.423 3.960 0.016 0.000 0.302 10 G HA3 0.453 4.423 3.960 0.016 0.000 0.302 10 G C 0.974 175.867 174.900 -0.011 0.000 1.311 10 G CA -0.011 45.080 45.100 -0.015 0.000 1.030 10 G HN 0.800 nan 8.290 nan 0.000 0.509 11 G N -1.600 107.194 108.800 -0.010 0.000 2.448 11 G HA2 0.022 3.991 3.960 0.016 0.000 0.218 11 G HA3 0.022 3.991 3.960 0.016 0.000 0.218 11 G C 1.520 176.421 174.900 0.001 0.000 1.135 11 G CA 2.031 47.127 45.100 -0.006 0.000 0.784 11 G HN 0.905 nan 8.290 nan 0.000 0.543 12 T N -2.500 112.056 114.554 0.003 0.000 2.990 12 T HA 0.315 4.674 4.350 0.016 0.000 0.249 12 T C 0.617 175.322 174.700 0.009 0.000 1.039 12 T CA 0.546 62.649 62.100 0.006 0.000 1.036 12 T CB 0.265 69.136 68.868 0.006 0.000 0.994 12 T HN 0.551 nan 8.240 nan 0.000 0.489 13 K N -0.190 120.217 120.400 0.010 0.000 2.615 13 K HA 0.560 4.889 4.320 0.016 0.000 0.291 13 K C -1.894 174.716 176.600 0.016 0.000 1.017 13 K CA -0.885 55.411 56.287 0.014 0.000 0.882 13 K CB 1.330 33.839 32.500 0.014 0.000 1.522 13 K HN -0.141 nan 8.250 nan 0.000 0.412 14 T N 1.195 115.762 114.554 0.021 0.000 2.812 14 T HA 0.387 4.746 4.350 0.016 0.000 0.282 14 T C -1.250 173.468 174.700 0.029 0.000 0.990 14 T CA -0.782 61.333 62.100 0.025 0.000 0.960 14 T CB 1.204 70.091 68.868 0.032 0.000 0.948 14 T HN 0.356 nan 8.240 nan 0.000 0.438 15 K N 1.947 122.367 120.400 0.032 0.000 2.324 15 K HA 0.837 5.167 4.320 0.016 0.000 0.253 15 K C -1.287 175.343 176.600 0.051 0.000 0.932 15 K CA -0.762 55.549 56.287 0.041 0.000 0.799 15 K CB 1.954 34.479 32.500 0.041 0.000 1.154 15 K HN 0.768 nan 8.250 nan 0.000 0.425 16 A N 2.302 125.158 122.820 0.059 0.000 2.435 16 A HA 0.716 5.046 4.320 0.016 0.000 0.304 16 A C -1.118 176.521 177.584 0.092 0.000 1.064 16 A CA -0.692 51.385 52.037 0.068 0.000 0.727 16 A CB 1.355 20.383 19.000 0.047 0.000 1.284 16 A HN 0.427 nan 8.150 nan 0.000 0.415 17 V N -1.178 118.812 119.914 0.126 0.000 2.638 17 V HA 0.924 5.054 4.120 0.016 0.000 0.306 17 V C -0.070 176.097 176.094 0.122 0.000 1.052 17 V CA -0.401 62.002 62.300 0.172 0.000 0.885 17 V CB 1.012 33.050 31.823 0.357 0.000 0.999 17 V HN 1.856 nan 8.190 nan 0.000 0.424 18 A N 4.028 126.780 122.820 -0.113 0.000 2.317 18 A HA 0.951 5.280 4.320 0.016 0.000 0.327 18 A C -1.305 176.106 177.584 -0.289 0.000 1.178 18 A CA -0.576 51.389 52.037 -0.119 0.000 0.817 18 A CB 0.994 19.883 19.000 -0.186 0.000 1.189 18 A HN 0.980 nan 8.150 nan 0.000 0.489 19 Y N 0.279 120.571 120.300 -0.014 0.000 2.609 19 Y HA 0.439 4.999 4.550 0.016 0.000 0.342 19 Y C 0.074 176.023 175.900 0.080 0.000 1.058 19 Y CA -0.754 57.377 58.100 0.052 0.000 1.055 19 Y CB 1.901 40.453 38.460 0.154 0.000 1.292 19 Y HN 0.865 nan 8.280 nan 0.000 0.476 20 D N -1.193 119.362 120.400 0.258 0.000 2.511 20 D HA 0.059 4.709 4.640 0.016 0.000 0.276 20 D C 0.647 177.053 176.300 0.178 0.000 1.220 20 D CA -0.542 53.549 54.000 0.151 0.000 1.077 20 D CB 0.384 41.236 40.800 0.086 0.000 1.126 20 D HN 0.572 nan 8.370 nan 0.000 0.583 21 c N -0.756 117.861 118.600 0.028 0.000 2.576 21 c HA 0.126 4.705 4.570 0.016 0.000 0.267 21 c C 0.786 174.848 174.090 -0.047 0.000 1.364 21 c CA 0.012 56.251 56.329 -0.150 0.000 1.723 21 c CB -1.565 40.839 42.510 -0.176 0.000 1.778 21 c HN 0.358 nan 8.230 nan 0.000 0.572 22 E N -0.230 120.028 120.200 0.098 0.000 2.558 22 E HA 0.223 4.583 4.350 0.016 0.000 0.205 22 E C 1.510 178.229 176.600 0.198 0.000 1.006 22 E CA 0.694 57.166 56.400 0.120 0.000 0.961 22 E CB 0.086 29.834 29.700 0.081 0.000 1.044 22 E HN 0.635 nan 8.360 nan 0.000 0.465 23 G N 1.819 110.812 108.800 0.321 0.000 2.184 23 G HA2 -0.310 3.660 3.960 0.016 0.000 0.264 23 G HA3 -0.310 3.660 3.960 0.016 0.000 0.264 23 G C 0.098 175.231 174.900 0.389 0.000 0.975 23 G CA 0.182 45.454 45.100 0.287 0.000 0.642 23 G HN 0.359 nan 8.290 nan 0.000 0.536 24 N N 0.005 118.918 118.700 0.355 0.000 2.458 24 N HA 0.502 5.252 4.740 0.016 0.000 0.270 24 N C -0.090 175.585 175.510 0.274 0.000 1.102 24 N CA -0.578 52.648 53.050 0.292 0.000 0.967 24 N CB 0.787 39.368 38.487 0.157 0.000 1.078 24 N HN 0.286 nan 8.380 nan 0.000 0.471 25 F N 2.716 122.637 119.950 -0.047 0.000 2.471 25 F HA 0.197 4.733 4.527 0.016 0.000 0.353 25 F C 0.687 176.311 175.800 -0.294 0.000 1.113 25 F CA 0.072 57.741 58.000 -0.550 0.000 1.262 25 F CB 0.471 39.207 39.000 -0.440 0.000 1.146 25 F HN 0.495 nan 8.300 nan 0.000 0.578 26 I N 2.878 122.750 120.570 -1.163 0.000 3.443 26 I HA 0.384 4.563 4.170 0.016 0.000 0.277 26 I C 0.988 176.504 176.117 -1.001 0.000 1.169 26 I CA 0.399 61.246 61.300 -0.755 0.000 1.419 26 I CB 0.355 38.093 38.000 -0.437 0.000 1.331 26 I HN 0.738 nan 8.210 nan 0.000 0.458 27 G N 0.976 108.858 108.800 -1.531 0.000 2.349 27 G HA2 0.416 4.386 3.960 0.016 0.000 0.294 27 G HA3 0.416 4.386 3.960 0.016 0.000 0.294 27 G C -1.942 172.677 174.900 -0.468 0.000 1.380 27 G CA -0.532 44.046 45.100 -0.870 0.000 0.811 27 G HN 0.170 nan 8.290 nan 0.000 0.519 28 E N -1.270 118.929 120.200 -0.003 0.000 2.393 28 E HA 0.776 5.135 4.350 0.016 0.000 0.273 28 E C -0.349 176.281 176.600 0.050 0.000 0.918 28 E CA -1.042 55.417 56.400 0.098 0.000 0.773 28 E CB 2.469 32.319 29.700 0.250 0.000 1.275 28 E HN 1.394 nan 8.360 nan 0.000 0.451 29 G N 0.146 108.974 108.800 0.047 0.000 2.677 29 G HA2 0.561 4.530 3.960 0.016 0.000 0.291 29 G HA3 0.561 4.530 3.960 0.016 0.000 0.291 29 G C -1.388 173.533 174.900 0.035 0.000 1.435 29 G CA -0.664 44.455 45.100 0.031 0.000 0.826 29 G HN 0.416 nan 8.290 nan 0.000 0.491 30 S N -0.970 114.746 115.700 0.027 0.000 2.564 30 S HA 0.907 5.386 4.470 0.016 0.000 0.274 30 S C -0.420 174.192 174.600 0.020 0.000 1.124 30 S CA -0.552 57.663 58.200 0.026 0.000 0.869 30 S CB 2.022 65.237 63.200 0.026 0.000 1.105 30 S HN 1.063 nan 8.310 nan 0.000 0.472 31 S N -0.051 115.661 115.700 0.021 0.000 2.790 31 S HA 0.784 5.263 4.470 0.016 0.000 0.292 31 S C 0.201 174.813 174.600 0.019 0.000 1.197 31 S CA -0.156 58.055 58.200 0.019 0.000 0.851 31 S CB 0.594 63.805 63.200 0.019 0.000 1.217 31 S HN 1.001 nan 8.310 nan 0.000 0.526 32 G N 0.931 109.743 108.800 0.019 0.000 2.631 32 G HA2 0.456 4.425 3.960 0.016 0.000 0.271 32 G HA3 0.456 4.425 3.960 0.016 0.000 0.271 32 G C -2.774 172.140 174.900 0.023 0.000 1.302 32 G CA -1.013 44.098 45.100 0.019 0.000 1.002 32 G HN 0.542 nan 8.290 nan 0.000 0.519 33 P HA 0.091 nan 4.420 nan 0.000 0.264 33 P C 0.710 178.032 177.300 0.036 0.000 1.179 33 P CA 0.752 63.866 63.100 0.022 0.000 0.763 33 P CB 0.804 32.515 31.700 0.018 0.000 0.806 34 G N 1.972 110.790 108.800 0.031 0.000 3.020 34 G HA2 -0.056 3.913 3.960 0.016 0.000 0.217 34 G HA3 -0.056 3.913 3.960 0.016 0.000 0.217 34 G C 0.485 175.406 174.900 0.034 0.000 1.144 34 G CA 0.149 45.282 45.100 0.055 0.000 0.760 34 G HN 0.455 nan 8.290 nan 0.000 0.548 35 N N 0.992 119.690 118.700 -0.003 0.000 2.401 35 N HA 0.036 4.785 4.740 0.016 0.000 0.255 35 N C 1.190 176.690 175.510 -0.016 0.000 1.110 35 N CA -0.742 52.279 53.050 -0.048 0.000 0.949 35 N CB 0.652 39.112 38.487 -0.045 0.000 1.110 35 N HN 0.396 nan 8.380 nan 0.000 0.490 36 Y N 3.631 123.841 120.300 -0.149 0.000 2.421 36 Y HA -0.061 4.498 4.550 0.016 0.000 0.292 36 Y C 1.415 177.243 175.900 -0.119 0.000 1.136 36 Y CA 1.167 59.199 58.100 -0.113 0.000 1.255 36 Y CB -0.325 38.082 38.460 -0.089 0.000 0.991 36 Y HN 0.557 nan 8.280 nan 0.000 0.552 37 H N 0.786 119.514 119.070 -0.570 0.000 2.491 37 H HA -0.060 4.506 4.556 0.016 0.000 0.290 37 H C 1.085 176.303 175.328 -0.183 0.000 1.050 37 H CA 1.392 57.157 56.048 -0.472 0.000 1.309 37 H CB -0.190 29.311 29.762 -0.435 0.000 1.392 37 H HN 0.672 nan 8.280 nan 0.000 0.554 38 N N 0.175 118.866 118.700 -0.014 0.000 2.402 38 N HA -0.045 4.704 4.740 0.016 0.000 0.174 38 N C 1.418 176.938 175.510 0.018 0.000 1.027 38 N CA 0.910 53.964 53.050 0.006 0.000 0.891 38 N CB 0.714 39.204 38.487 0.004 0.000 1.016 38 N HN 0.132 nan 8.380 nan 0.000 0.439 39 V N -3.573 116.361 119.914 0.033 0.000 3.330 39 V HA 0.559 4.688 4.120 0.016 0.000 0.309 39 V C 0.357 176.491 176.094 0.067 0.000 1.481 39 V CA -0.155 62.171 62.300 0.044 0.000 1.068 39 V CB 0.112 31.961 31.823 0.042 0.000 0.935 39 V HN 0.173 nan 8.190 nan 0.000 0.453 40 G N 0.580 109.440 108.800 0.099 0.000 2.692 40 G HA2 -0.074 3.895 3.960 0.016 0.000 0.686 40 G HA3 -0.074 3.895 3.960 0.016 0.000 0.686 40 G C -0.301 174.707 174.900 0.181 0.000 1.243 40 G CA -0.100 45.084 45.100 0.140 0.000 0.782 40 G HN 0.709 nan 8.290 nan 0.000 0.625 41 L N 1.256 122.589 121.223 0.182 0.000 1.989 41 L HA 0.013 4.363 4.340 0.016 0.000 0.211 41 L C 3.006 179.886 176.870 0.016 0.000 1.071 41 L CA 3.560 58.438 54.840 0.062 0.000 0.749 41 L CB -1.033 40.976 42.059 -0.085 0.000 0.890 41 L HN 0.886 nan 8.230 nan 0.000 0.431 42 T N -0.591 113.967 114.554 0.006 0.000 2.708 42 T HA -0.174 4.185 4.350 0.016 0.000 0.266 42 T C 2.077 176.780 174.700 0.005 0.000 1.037 42 T CA 1.224 63.316 62.100 -0.013 0.000 1.146 42 T CB -0.246 68.617 68.868 -0.009 0.000 0.865 42 T HN 0.146 nan 8.240 nan 0.000 0.435 43 R N 1.447 121.964 120.500 0.029 0.000 2.081 43 R HA 0.124 4.474 4.340 0.016 0.000 0.235 43 R C 2.545 178.872 176.300 0.045 0.000 1.131 43 R CA 1.655 57.775 56.100 0.032 0.000 0.960 43 R CB -1.184 29.139 30.300 0.038 0.000 0.856 43 R HN 0.425 nan 8.270 nan 0.000 0.436 44 A N 1.172 124.039 122.820 0.078 0.000 1.883 44 A HA -0.143 4.187 4.320 0.016 0.000 0.217 44 A C 2.177 179.817 177.584 0.093 0.000 1.186 44 A CA 1.425 53.532 52.037 0.117 0.000 0.624 44 A CB -0.475 18.656 19.000 0.218 0.000 0.822 44 A HN 0.213 nan 8.150 nan 0.000 0.444 45 I N 0.185 120.774 120.570 0.032 0.000 2.179 45 I HA -0.221 3.959 4.170 0.016 0.000 0.242 45 I C 2.367 178.468 176.117 -0.027 0.000 1.088 45 I CA 1.607 62.876 61.300 -0.051 0.000 1.357 45 I CB -1.679 36.238 38.000 -0.139 0.000 1.051 45 I HN 0.482 nan 8.210 nan 0.000 0.409 46 E N 0.660 120.852 120.200 -0.014 0.000 2.077 46 E HA -0.220 4.140 4.350 0.016 0.000 0.193 46 E C 1.893 178.496 176.600 0.004 0.000 0.989 46 E CA 1.084 57.479 56.400 -0.009 0.000 0.800 46 E CB -0.119 29.579 29.700 -0.005 0.000 0.746 46 E HN 0.504 nan 8.360 nan 0.000 0.452 47 N N 0.865 119.576 118.700 0.018 0.000 2.120 47 N HA -0.117 4.633 4.740 0.016 0.000 0.188 47 N C 1.946 177.472 175.510 0.027 0.000 1.024 47 N CA 0.885 53.950 53.050 0.024 0.000 0.852 47 N CB -0.195 38.312 38.487 0.034 0.000 1.003 47 N HN 0.194 nan 8.380 nan 0.000 0.424 48 I N 0.934 121.526 120.570 0.037 0.000 2.179 48 I HA -0.257 3.923 4.170 0.016 0.000 0.242 48 I C 2.363 178.491 176.117 0.018 0.000 1.088 48 I CA 1.050 62.374 61.300 0.040 0.000 1.357 48 I CB -0.157 37.882 38.000 0.065 0.000 1.051 48 I HN 0.040 nan 8.210 nan 0.000 0.409 49 K N 1.406 121.807 120.400 0.002 0.000 2.063 49 K HA -0.253 4.077 4.320 0.016 0.000 0.208 49 K C 1.975 178.574 176.600 -0.002 0.000 1.048 49 K CA 1.760 58.043 56.287 -0.008 0.000 0.928 49 K CB -0.280 32.208 32.500 -0.020 0.000 0.713 49 K HN 0.314 nan 8.250 nan 0.000 0.442 50 E N -0.642 119.559 120.200 0.001 0.000 2.031 50 E HA -0.209 4.151 4.350 0.016 0.000 0.193 50 E C 1.813 178.416 176.600 0.005 0.000 0.994 50 E CA 1.245 57.646 56.400 0.002 0.000 0.800 50 E CB -0.268 29.435 29.700 0.005 0.000 0.752 50 E HN 0.400 nan 8.360 nan 0.000 0.447 51 A N 0.530 123.357 122.820 0.012 0.000 1.883 51 A HA -0.170 4.159 4.320 0.016 0.000 0.217 51 A C 2.439 180.030 177.584 0.011 0.000 1.186 51 A CA 1.651 53.697 52.037 0.016 0.000 0.624 51 A CB -0.834 18.181 19.000 0.025 0.000 0.822 51 A HN 0.243 nan 8.150 nan 0.000 0.444 52 V N 0.067 119.988 119.914 0.011 0.000 2.287 52 V HA -0.286 3.844 4.120 0.016 0.000 0.248 52 V C 2.560 178.650 176.094 -0.007 0.000 1.053 52 V CA 2.482 64.786 62.300 0.007 0.000 1.027 52 V CB -0.624 31.204 31.823 0.009 0.000 0.646 52 V HN 0.673 nan 8.190 nan 0.000 0.447 53 K N -0.304 120.091 120.400 -0.009 0.000 2.097 53 K HA -0.120 4.210 4.320 0.016 0.000 0.206 53 K C 2.036 178.624 176.600 -0.021 0.000 1.049 53 K CA 1.479 57.757 56.287 -0.015 0.000 0.933 53 K CB -0.182 32.310 32.500 -0.013 0.000 0.717 53 K HN 0.433 nan 8.250 nan 0.000 0.442 54 I N 0.556 121.117 120.570 -0.016 0.000 2.202 54 I HA -0.232 3.947 4.170 0.016 0.000 0.242 54 I C 2.433 178.529 176.117 -0.036 0.000 1.091 54 I CA 1.109 62.398 61.300 -0.018 0.000 1.368 54 I CB -0.353 37.644 38.000 -0.005 0.000 1.058 54 I HN 0.213 nan 8.210 nan 0.000 0.410 55 A N 0.700 123.498 122.820 -0.036 0.000 1.902 55 A HA -0.104 4.226 4.320 0.016 0.000 0.217 55 A C 2.391 179.902 177.584 -0.123 0.000 1.181 55 A CA 1.857 53.849 52.037 -0.074 0.000 0.623 55 A CB -0.696 18.279 19.000 -0.042 0.000 0.818 55 A HN 0.435 nan 8.150 nan 0.000 0.443 56 A N -1.514 121.258 122.820 -0.080 0.000 2.218 56 A HA 0.250 4.580 4.320 0.016 0.000 0.209 56 A C 1.019 178.558 177.584 -0.075 0.000 1.168 56 A CA 0.815 52.803 52.037 -0.082 0.000 0.804 56 A CB -0.368 18.605 19.000 -0.045 0.000 0.834 56 A HN 0.488 nan 8.150 nan 0.000 0.482 57 K N -1.505 118.856 120.400 -0.065 0.000 3.071 57 K HA -0.186 4.144 4.320 0.016 0.000 0.265 57 K C 0.565 177.142 176.600 -0.038 0.000 1.060 57 K CA 0.386 56.642 56.287 -0.051 0.000 0.767 57 K CB -2.199 30.265 32.500 -0.062 0.000 1.241 57 K HN 1.369 nan 8.250 nan 0.000 0.486 58 G N -0.311 108.470 108.800 -0.032 0.000 2.334 58 G HA2 -0.012 3.958 3.960 0.016 0.000 0.249 58 G HA3 -0.012 3.958 3.960 0.016 0.000 0.249 58 G C -1.618 173.268 174.900 -0.022 0.000 1.327 58 G CA -0.874 44.211 45.100 -0.025 0.000 0.979 58 G HN -0.007 nan 8.290 nan 0.000 0.471 59 E N 0.410 120.599 120.200 -0.019 0.000 2.373 59 E HA 0.580 4.939 4.350 0.016 0.000 0.263 59 E C 0.455 177.047 176.600 -0.014 0.000 1.073 59 E CA 0.380 56.771 56.400 -0.015 0.000 0.894 59 E CB 1.541 31.233 29.700 -0.014 0.000 1.008 59 E HN 0.987 nan 8.360 nan 0.000 0.420 60 A N 1.955 124.770 122.820 -0.009 0.000 2.337 60 A HA 0.343 4.673 4.320 0.016 0.000 0.331 60 A C 0.321 177.906 177.584 0.002 0.000 1.137 60 A CA -0.596 51.440 52.037 -0.002 0.000 0.807 60 A CB 0.814 19.817 19.000 0.006 0.000 1.250 60 A HN 0.499 nan 8.150 nan 0.000 0.468 61 D N -0.279 120.125 120.400 0.007 0.000 2.262 61 D HA 0.140 4.789 4.640 0.016 0.000 0.212 61 D C 0.003 176.311 176.300 0.014 0.000 0.964 61 D CA 1.427 55.431 54.000 0.006 0.000 0.875 61 D CB 0.501 41.303 40.800 0.003 0.000 0.996 61 D HN 0.234 nan 8.370 nan 0.000 0.497 62 V N 1.165 121.095 119.914 0.026 0.000 2.760 62 V HA 0.398 4.528 4.120 0.016 0.000 0.309 62 V C -0.420 175.706 176.094 0.053 0.000 1.077 62 V CA -0.815 61.508 62.300 0.038 0.000 0.910 62 V CB 2.998 34.848 31.823 0.045 0.000 1.008 62 V HN -0.260 nan 8.190 nan 0.000 0.424 63 V N 2.627 122.571 119.914 0.051 0.000 2.525 63 V HA 0.776 4.905 4.120 0.016 0.000 0.299 63 V C 0.405 176.536 176.094 0.062 0.000 1.034 63 V CA -0.311 62.023 62.300 0.056 0.000 0.863 63 V CB 2.017 33.863 31.823 0.039 0.000 0.999 63 V HN 1.018 nan 8.190 nan 0.000 0.423 64 G N 5.433 114.276 108.800 0.072 0.000 2.372 64 G HA2 0.753 4.722 3.960 0.016 0.000 0.323 64 G HA3 0.753 4.722 3.960 0.016 0.000 0.323 64 G C -0.645 174.282 174.900 0.046 0.000 1.152 64 G CA -0.619 44.518 45.100 0.063 0.000 0.906 64 G HN 0.766 nan 8.290 nan 0.000 0.460 65 M N 2.019 121.638 119.600 0.031 0.000 2.446 65 M HA 0.730 5.220 4.480 0.016 0.000 0.294 65 M C -0.322 175.963 176.300 -0.026 0.000 1.158 65 M CA -0.935 54.378 55.300 0.021 0.000 0.899 65 M CB 2.627 35.261 32.600 0.058 0.000 1.687 65 M HN 0.489 nan 8.290 nan 0.000 0.455 66 G N 2.358 111.132 108.800 -0.042 0.000 2.384 66 G HA2 0.607 4.576 3.960 0.016 0.000 0.316 66 G HA3 0.607 4.576 3.960 0.016 0.000 0.316 66 G C -1.116 173.729 174.900 -0.092 0.000 1.160 66 G CA -0.590 44.463 45.100 -0.079 0.000 0.936 66 G HN 0.621 nan 8.290 nan 0.000 0.455 67 V N 1.853 121.668 119.914 -0.165 0.000 2.459 67 V HA 0.716 4.845 4.120 0.016 0.000 0.295 67 V C 0.604 176.554 176.094 -0.241 0.000 1.029 67 V CA -0.949 61.194 62.300 -0.262 0.000 0.874 67 V CB 1.364 32.850 31.823 -0.561 0.000 0.985 67 V HN 1.006 nan 8.190 nan 0.000 0.438 68 A N 3.068 125.776 122.820 -0.187 0.000 2.316 68 A HA 0.724 5.054 4.320 0.016 0.000 0.284 68 A C 1.259 178.747 177.584 -0.161 0.000 1.115 68 A CA 0.453 52.408 52.037 -0.137 0.000 0.812 68 A CB 0.520 19.473 19.000 -0.079 0.000 1.064 68 A HN 2.106 nan 8.150 nan 0.000 0.489 69 G N 0.264 109.005 108.800 -0.097 0.000 2.213 69 G HA2 -0.174 3.795 3.960 0.016 0.000 0.226 69 G HA3 -0.174 3.795 3.960 0.016 0.000 0.226 69 G C 0.163 175.071 174.900 0.014 0.000 0.992 69 G CA 0.125 45.236 45.100 0.017 0.000 0.632 69 G HN 0.874 nan 8.290 nan 0.000 0.511 70 L N 1.885 123.014 121.223 -0.157 0.000 2.536 70 L HA 0.337 4.686 4.340 0.016 0.000 0.242 70 L C 0.120 177.046 176.870 0.092 0.000 1.280 70 L CA -0.341 54.378 54.840 -0.201 0.000 1.221 70 L CB 0.248 41.827 42.059 -0.800 0.000 1.449 70 L HN 0.008 nan 8.230 nan 0.000 0.405 71 D N 0.551 121.028 120.400 0.129 0.000 2.388 71 D HA 0.082 4.732 4.640 0.016 0.000 0.221 71 D C 0.551 176.982 176.300 0.219 0.000 1.133 71 D CA 0.350 54.418 54.000 0.112 0.000 0.831 71 D CB 0.755 41.558 40.800 0.004 0.000 0.962 71 D HN 0.479 nan 8.370 nan 0.000 0.502 72 S N -0.786 115.123 115.700 0.349 0.000 2.552 72 S HA 0.157 4.636 4.470 0.016 0.000 0.272 72 S C 0.820 175.650 174.600 0.383 0.000 1.150 72 S CA -0.918 57.489 58.200 0.345 0.000 0.849 72 S CB 2.348 65.795 63.200 0.412 0.000 1.113 72 S HN -0.020 nan 8.310 nan 0.000 0.458 73 K N 0.775 121.239 120.400 0.106 0.000 2.173 73 K HA -0.172 4.157 4.320 0.016 0.000 0.207 73 K C 0.934 177.529 176.600 -0.008 0.000 1.046 73 K CA 1.958 58.215 56.287 -0.049 0.000 0.929 73 K CB -0.756 31.519 32.500 -0.376 0.000 0.720 73 K HN 0.583 nan 8.250 nan 0.000 0.453 74 F N 2.567 122.651 119.950 0.224 0.000 2.234 74 F HA -0.112 4.424 4.527 0.015 0.000 0.299 74 F C 2.110 178.046 175.800 0.226 0.000 1.087 74 F CA 1.270 59.385 58.000 0.193 0.000 1.340 74 F CB -0.409 38.687 39.000 0.160 0.000 1.031 74 F HN 0.069 nan 8.300 nan 0.000 0.500 75 D N -0.813 119.854 120.400 0.445 0.000 2.117 75 D HA -0.175 4.475 4.640 0.016 0.000 0.198 75 D C 2.070 178.477 176.300 0.179 0.000 0.982 75 D CA 1.205 55.414 54.000 0.348 0.000 0.828 75 D CB -0.620 40.379 40.800 0.332 0.000 0.967 75 D HN 0.302 nan 8.370 nan 0.000 0.464 76 W N 1.960 123.343 121.300 0.138 0.000 2.338 76 W HA -0.092 4.577 4.660 0.014 0.000 0.304 76 W C 2.484 179.052 176.519 0.082 0.000 1.212 76 W CA 0.804 58.210 57.345 0.101 0.000 1.264 76 W CB -0.437 29.051 29.460 0.047 0.000 1.142 76 W HN 0.059 nan 8.180 nan 0.000 0.512 77 E N -0.260 120.110 120.200 0.285 0.000 2.110 77 E HA -0.207 4.152 4.350 0.016 0.000 0.193 77 E C 1.605 178.267 176.600 0.102 0.000 0.988 77 E CA 1.438 57.938 56.400 0.165 0.000 0.804 77 E CB -0.537 29.243 29.700 0.133 0.000 0.745 77 E HN 0.543 nan 8.360 nan 0.000 0.458 78 N N -0.460 118.288 118.700 0.080 0.000 2.250 78 N HA -0.084 4.665 4.740 0.016 0.000 0.181 78 N C 1.536 176.972 175.510 -0.124 0.000 1.017 78 N CA 0.461 53.483 53.050 -0.047 0.000 0.866 78 N CB -0.009 38.401 38.487 -0.130 0.000 0.985 78 N HN 0.037 nan 8.380 nan 0.000 0.429 79 F N 1.715 121.504 119.950 -0.267 0.000 2.164 79 F HA 0.009 4.546 4.527 0.017 0.000 0.287 79 F C 2.362 178.074 175.800 -0.147 0.000 1.086 79 F CA 0.981 58.810 58.000 -0.285 0.000 1.249 79 F CB -0.683 38.110 39.000 -0.344 0.000 1.059 79 F HN -0.165 nan 8.300 nan 0.000 0.490 80 T N 2.066 116.680 114.554 0.100 0.000 2.624 80 T HA -0.229 4.131 4.350 0.016 0.000 0.266 80 T C -0.514 174.141 174.700 -0.075 0.000 1.050 80 T CA 2.603 64.739 62.100 0.061 0.000 1.163 80 T CB -1.614 67.375 68.868 0.201 0.000 0.861 80 T HN 0.185 nan 8.240 nan 0.000 0.443 81 P HA -0.022 nan 4.420 nan 0.000 0.216 81 P C 1.440 178.657 177.300 -0.137 0.000 1.150 81 P CA 1.016 64.069 63.100 -0.078 0.000 0.843 81 P CB -0.174 31.493 31.700 -0.054 0.000 0.787 82 L N -1.821 119.264 121.223 -0.232 0.000 2.202 82 L HA 0.071 4.421 4.340 0.016 0.000 0.205 82 L C 2.455 179.129 176.870 -0.327 0.000 1.083 82 L CA 0.984 55.666 54.840 -0.264 0.000 0.790 82 L CB -1.168 40.711 42.059 -0.300 0.000 0.942 82 L HN -0.107 nan 8.230 nan 0.000 0.452 83 A N -0.119 122.391 122.820 -0.516 0.000 1.978 83 A HA -0.181 4.149 4.320 0.016 0.000 0.220 83 A C 2.416 179.880 177.584 -0.200 0.000 1.170 83 A CA 1.935 53.691 52.037 -0.468 0.000 0.636 83 A CB -0.542 18.087 19.000 -0.619 0.000 0.810 83 A HN 0.368 nan 8.150 nan 0.000 0.448 84 S N -0.241 115.371 115.700 -0.146 0.000 2.507 84 S HA -0.008 4.471 4.470 0.016 0.000 0.235 84 S C 1.514 176.075 174.600 -0.065 0.000 0.988 84 S CA 0.964 59.122 58.200 -0.071 0.000 0.944 84 S CB -0.359 62.814 63.200 -0.045 0.000 0.762 84 S HN 0.561 nan 8.310 nan 0.000 0.526 85 L N 0.712 121.882 121.223 -0.089 0.000 2.313 85 L HA 0.009 4.359 4.340 0.016 0.000 0.214 85 L C 1.870 178.706 176.870 -0.057 0.000 1.119 85 L CA 0.309 55.108 54.840 -0.069 0.000 0.809 85 L CB -0.520 41.491 42.059 -0.080 0.000 0.933 85 L HN 0.280 nan 8.230 nan 0.000 0.449 86 I N 0.465 120.997 120.570 -0.064 0.000 2.185 86 I HA -0.207 3.972 4.170 0.016 0.000 0.246 86 I C 1.197 177.299 176.117 -0.024 0.000 1.088 86 I CA 1.238 62.511 61.300 -0.043 0.000 1.347 86 I CB -1.206 36.771 38.000 -0.039 0.000 1.041 86 I HN 0.250 nan 8.210 nan 0.000 0.415 87 A N -0.992 121.816 122.820 -0.019 0.000 2.602 87 A HA 0.572 4.902 4.320 0.016 0.000 0.290 87 A C -2.071 175.508 177.584 -0.007 0.000 1.114 87 A CA -0.719 51.312 52.037 -0.009 0.000 0.683 87 A CB 0.620 19.622 19.000 0.002 0.000 1.281 87 A HN -0.112 nan 8.150 nan 0.000 0.416 88 P HA -0.073 nan 4.420 nan 0.000 0.218 88 P C 0.070 177.372 177.300 0.003 0.000 1.148 88 P CA 1.460 64.558 63.100 -0.003 0.000 0.822 88 P CB 0.246 31.945 31.700 -0.002 0.000 0.784 89 K N -0.171 120.234 120.400 0.009 0.000 2.507 89 K HA 0.450 4.779 4.320 0.016 0.000 0.252 89 K C -1.798 174.817 176.600 0.024 0.000 0.943 89 K CA -0.637 55.660 56.287 0.017 0.000 0.808 89 K CB 1.660 34.172 32.500 0.020 0.000 1.142 89 K HN -0.350 nan 8.250 nan 0.000 0.426 90 V N 5.448 125.379 119.914 0.028 0.000 2.577 90 V HA 0.462 4.591 4.120 0.016 0.000 0.303 90 V C -0.859 175.267 176.094 0.053 0.000 1.042 90 V CA -0.935 61.387 62.300 0.036 0.000 0.872 90 V CB 1.563 33.399 31.823 0.021 0.000 0.998 90 V HN 0.643 nan 8.190 nan 0.000 0.423 91 I N 5.805 126.411 120.570 0.060 0.000 2.339 91 I HA 0.524 4.703 4.170 0.016 0.000 0.290 91 I C -0.245 175.912 176.117 0.066 0.000 0.994 91 I CA -0.083 61.257 61.300 0.066 0.000 1.191 91 I CB 1.412 39.451 38.000 0.065 0.000 1.343 91 I HN 0.398 nan 8.210 nan 0.000 0.458 92 I N 5.989 126.620 120.570 0.102 0.000 2.406 92 I HA 0.513 4.693 4.170 0.016 0.000 0.290 92 I C -0.269 175.935 176.117 0.144 0.000 0.999 92 I CA -0.589 60.784 61.300 0.121 0.000 1.124 92 I CB 1.341 39.465 38.000 0.206 0.000 1.289 92 I HN 0.465 nan 8.210 nan 0.000 0.441 93 Q N 3.217 123.013 119.800 -0.006 0.000 2.687 93 Q HA 0.483 4.833 4.340 0.016 0.000 0.305 93 Q C -1.000 174.942 176.000 -0.098 0.000 1.006 93 Q CA -0.940 54.814 55.803 -0.081 0.000 0.763 93 Q CB 1.766 30.242 28.738 -0.436 0.000 1.506 93 Q HN 0.572 nan 8.270 nan 0.000 0.459 94 H N 1.041 120.077 119.070 -0.056 0.000 2.690 94 H HA -0.032 4.533 4.556 0.016 0.000 0.365 94 H C 0.762 176.009 175.328 -0.136 0.000 1.142 94 H CA -0.064 55.934 56.048 -0.083 0.000 1.417 94 H CB 0.991 30.756 29.762 0.004 0.000 1.446 94 H HN 0.618 nan 8.280 nan 0.000 0.599 95 D N 2.108 122.516 120.400 0.014 0.000 2.182 95 D HA -0.142 4.507 4.640 0.016 0.000 0.201 95 D C 2.025 178.317 176.300 -0.013 0.000 0.986 95 D CA 1.179 55.161 54.000 -0.029 0.000 0.847 95 D CB -0.812 39.963 40.800 -0.041 0.000 0.942 95 D HN 0.732 nan 8.370 nan 0.000 0.467 96 G N 0.632 109.444 108.800 0.020 0.000 2.422 96 G HA2 -0.127 3.842 3.960 0.016 0.000 0.218 96 G HA3 -0.127 3.842 3.960 0.016 0.000 0.218 96 G C 1.865 176.770 174.900 0.008 0.000 1.140 96 G CA 0.771 45.891 45.100 0.033 0.000 0.775 96 G HN 0.311 nan 8.290 nan 0.000 0.545 97 V N 2.152 122.030 119.914 -0.061 0.000 2.358 97 V HA -0.157 3.973 4.120 0.016 0.000 0.246 97 V C 2.758 178.672 176.094 -0.301 0.000 1.047 97 V CA 1.716 63.871 62.300 -0.242 0.000 1.035 97 V CB -0.425 31.063 31.823 -0.558 0.000 0.658 97 V HN 0.640 nan 8.190 nan 0.000 0.452 98 I N -0.633 119.813 120.570 -0.206 0.000 2.546 98 I HA -0.010 4.169 4.170 0.016 0.000 0.255 98 I C 2.367 178.472 176.117 -0.020 0.000 1.163 98 I CA 1.545 62.775 61.300 -0.118 0.000 1.457 98 I CB -0.673 37.284 38.000 -0.072 0.000 1.092 98 I HN 0.129 nan 8.210 nan 0.000 0.434 99 A N 1.774 124.584 122.820 -0.016 0.000 1.930 99 A HA -0.120 4.210 4.320 0.016 0.000 0.217 99 A C 2.271 179.868 177.584 0.021 0.000 1.175 99 A CA 1.709 53.751 52.037 0.008 0.000 0.627 99 A CB -0.729 18.282 19.000 0.020 0.000 0.815 99 A HN 0.535 nan 8.150 nan 0.000 0.443 100 L N -1.679 119.577 121.223 0.055 0.000 2.005 100 L HA -0.003 4.347 4.340 0.016 0.000 0.207 100 L C 2.060 179.050 176.870 0.200 0.000 1.072 100 L CA 1.907 56.821 54.840 0.123 0.000 0.744 100 L CB -0.754 41.427 42.059 0.204 0.000 0.895 100 L HN 0.288 nan 8.230 nan 0.000 0.433 101 F N 0.542 120.473 119.950 -0.032 0.000 2.250 101 F HA -0.098 4.438 4.527 0.015 0.000 0.301 101 F C 2.558 178.298 175.800 -0.101 0.000 1.077 101 F CA 0.611 58.579 58.000 -0.052 0.000 1.348 101 F CB -1.545 37.428 39.000 -0.045 0.000 1.040 101 F HN 0.259 nan 8.300 nan 0.000 0.509 102 A N -0.438 122.426 122.820 0.075 0.000 2.019 102 A HA -0.146 4.183 4.320 0.016 0.000 0.219 102 A C 2.158 179.665 177.584 -0.127 0.000 1.164 102 A CA 1.637 53.654 52.037 -0.033 0.000 0.644 102 A CB -0.286 18.694 19.000 -0.033 0.000 0.805 102 A HN 0.256 nan 8.150 nan 0.000 0.449 103 E N -0.955 119.105 120.200 -0.234 0.000 2.162 103 E HA -0.049 4.311 4.350 0.016 0.000 0.193 103 E C 2.140 178.471 176.600 -0.448 0.000 0.953 103 E CA 1.573 57.668 56.400 -0.509 0.000 0.849 103 E CB -0.840 28.175 29.700 -1.141 0.000 0.810 103 E HN 0.734 nan 8.360 nan 0.000 0.470 104 T N -1.001 113.385 114.554 -0.279 0.000 3.081 104 T HA 0.118 4.478 4.350 0.016 0.000 0.255 104 T C 1.235 175.855 174.700 -0.133 0.000 1.113 104 T CA 0.002 62.035 62.100 -0.111 0.000 1.082 104 T CB -0.193 68.695 68.868 0.034 0.000 0.939 104 T HN 0.159 nan 8.240 nan 0.000 0.506 105 L N 0.261 121.381 121.223 -0.171 0.000 4.040 105 L HA -0.224 4.125 4.340 0.016 0.000 0.410 105 L C 1.414 178.078 176.870 -0.343 0.000 1.187 105 L CA 0.375 55.097 54.840 -0.197 0.000 0.956 105 L CB -2.309 39.672 42.059 -0.130 0.000 2.022 105 L HN 0.692 nan 8.230 nan 0.000 0.897 106 G N -2.116 106.258 108.800 -0.710 0.000 2.213 106 G HA2 -0.193 3.777 3.960 0.016 0.000 0.226 106 G HA3 -0.193 3.777 3.960 0.016 0.000 0.226 106 G C 0.249 174.789 174.900 -0.600 0.000 0.992 106 G CA 0.292 44.666 45.100 -1.210 0.000 0.632 106 G HN 0.345 nan 8.290 nan 0.000 0.511 107 E N 1.151 121.206 120.200 -0.242 0.000 2.312 107 E HA 0.443 4.802 4.350 0.016 0.000 0.259 107 E C -2.208 174.491 176.600 0.165 0.000 1.122 107 E CA -1.816 54.580 56.400 -0.007 0.000 0.922 107 E CB 0.370 30.064 29.700 -0.011 0.000 1.109 107 E HN 0.130 nan 8.360 nan 0.000 0.442 108 P HA 0.181 nan 4.420 nan 0.000 0.268 108 P C -0.344 177.063 177.300 0.180 0.000 1.208 108 P CA 0.431 63.578 63.100 0.078 0.000 0.777 108 P CB 0.529 32.172 31.700 -0.094 0.000 0.875 109 G N -0.807 108.128 108.800 0.224 0.000 2.313 109 G HA2 0.419 4.388 3.960 0.016 0.000 0.296 109 G HA3 0.419 4.388 3.960 0.016 0.000 0.296 109 G C -2.115 172.946 174.900 0.268 0.000 1.356 109 G CA -0.456 44.796 45.100 0.253 0.000 0.833 109 G HN 0.410 nan 8.290 nan 0.000 0.552 110 V N -0.534 119.545 119.914 0.275 0.000 2.760 110 V HA 0.790 4.920 4.120 0.016 0.000 0.309 110 V C -0.703 175.563 176.094 0.288 0.000 1.077 110 V CA -0.765 61.684 62.300 0.249 0.000 0.910 110 V CB 1.684 33.617 31.823 0.184 0.000 1.008 110 V HN 1.177 nan 8.190 nan 0.000 0.424 111 V N 5.471 125.537 119.914 0.254 0.000 2.789 111 V HA 0.703 4.832 4.120 0.016 0.000 0.311 111 V C -0.987 175.225 176.094 0.197 0.000 1.073 111 V CA -0.340 62.100 62.300 0.235 0.000 0.921 111 V CB 2.451 34.393 31.823 0.199 0.000 1.009 111 V HN 0.629 nan 8.190 nan 0.000 0.426 112 V N 7.669 127.689 119.914 0.177 0.000 2.398 112 V HA 0.539 4.668 4.120 0.016 0.000 0.286 112 V C -0.165 176.057 176.094 0.212 0.000 1.026 112 V CA -0.364 62.063 62.300 0.211 0.000 0.868 112 V CB 1.528 33.508 31.823 0.262 0.000 0.982 112 V HN 0.689 nan 8.190 nan 0.000 0.443 113 I N 4.493 125.181 120.570 0.197 0.000 2.390 113 I HA 0.632 4.811 4.170 0.016 0.000 0.283 113 I C 0.213 176.421 176.117 0.152 0.000 1.016 113 I CA -0.446 60.958 61.300 0.173 0.000 1.151 113 I CB 1.575 39.640 38.000 0.108 0.000 1.293 113 I HN 0.647 nan 8.210 nan 0.000 0.458 114 A N 5.069 127.984 122.820 0.158 0.000 2.399 114 A HA 0.805 5.135 4.320 0.016 0.000 0.327 114 A C 0.230 177.766 177.584 -0.080 0.000 1.367 114 A CA -0.275 51.751 52.037 -0.018 0.000 0.842 114 A CB 0.561 19.416 19.000 -0.242 0.000 1.142 114 A HN 0.826 nan 8.150 nan 0.000 0.495 115 G N 0.171 108.955 108.800 -0.026 0.000 3.244 115 G HA2 0.350 4.320 3.960 0.016 0.000 0.197 115 G HA3 0.350 4.320 3.960 0.016 0.000 0.197 115 G C 0.926 175.825 174.900 -0.002 0.000 1.531 115 G CA 0.765 45.849 45.100 -0.027 0.000 0.747 115 G HN 0.323 nan 8.290 nan 0.000 0.763 116 T N 0.541 115.112 114.554 0.029 0.000 2.788 116 T HA 0.193 4.552 4.350 0.016 0.000 0.268 116 T C 1.170 175.937 174.700 0.112 0.000 1.044 116 T CA 1.528 63.669 62.100 0.068 0.000 1.139 116 T CB -0.340 68.561 68.868 0.055 0.000 0.867 116 T HN 0.615 nan 8.240 nan 0.000 0.454 117 G N 0.204 109.051 108.800 0.079 0.000 3.108 117 G HA2 0.606 4.576 3.960 0.016 0.000 0.268 117 G HA3 0.606 4.576 3.960 0.016 0.000 0.268 117 G C -1.020 173.922 174.900 0.071 0.000 1.361 117 G CA -0.328 44.827 45.100 0.093 0.000 1.047 117 G HN 0.412 nan 8.290 nan 0.000 0.540 118 S N -2.516 113.226 115.700 0.069 0.000 2.579 118 S HA 0.802 5.281 4.470 0.016 0.000 0.272 118 S C -1.371 173.268 174.600 0.064 0.000 1.141 118 S CA -0.636 57.604 58.200 0.067 0.000 0.843 118 S CB 1.903 65.142 63.200 0.065 0.000 1.122 118 S HN 1.790 nan 8.310 nan 0.000 0.468 119 V N 0.666 120.632 119.914 0.086 0.000 3.236 119 V HA 0.674 4.803 4.120 0.016 0.000 0.287 119 V C -1.969 174.203 176.094 0.129 0.000 1.491 119 V CA -0.516 61.836 62.300 0.087 0.000 1.037 119 V CB 2.024 33.880 31.823 0.055 0.000 1.160 119 V HN 1.102 nan 8.190 nan 0.000 0.453 120 V N 4.923 124.921 119.914 0.139 0.000 2.443 120 V HA 0.637 4.766 4.120 0.016 0.000 0.293 120 V C -0.524 175.674 176.094 0.174 0.000 1.021 120 V CA -0.552 61.852 62.300 0.175 0.000 0.848 120 V CB 1.653 33.592 31.823 0.193 0.000 0.998 120 V HN 0.874 nan 8.190 nan 0.000 0.424 121 E N 2.894 123.205 120.200 0.184 0.000 2.207 121 E HA 0.782 5.141 4.350 0.016 0.000 0.270 121 E C -0.005 176.737 176.600 0.237 0.000 0.927 121 E CA -0.484 56.039 56.400 0.206 0.000 0.799 121 E CB 2.997 32.808 29.700 0.185 0.000 1.172 121 E HN 0.798 nan 8.360 nan 0.000 0.404 122 G N 0.843 109.807 108.800 0.273 0.000 2.690 122 G HA2 0.482 4.451 3.960 0.016 0.000 0.291 122 G HA3 0.482 4.451 3.960 0.016 0.000 0.291 122 G C -2.117 173.007 174.900 0.373 0.000 1.403 122 G CA -0.516 44.753 45.100 0.282 0.000 0.864 122 G HN 0.333 nan 8.290 nan 0.000 0.480 123 Y N 1.329 121.723 120.300 0.157 0.000 2.396 123 Y HA 0.441 4.999 4.550 0.015 0.000 0.332 123 Y C -0.140 175.755 175.900 -0.008 0.000 1.034 123 Y CA -1.723 56.395 58.100 0.031 0.000 1.057 123 Y CB 2.056 40.618 38.460 0.171 0.000 1.220 123 Y HN 0.537 nan 8.280 nan 0.000 0.440 124 N N 2.560 120.952 118.700 -0.513 0.000 2.238 124 N HA 0.326 5.075 4.740 0.016 0.000 0.222 124 N C 1.015 176.114 175.510 -0.686 0.000 1.133 124 N CA 0.333 53.110 53.050 -0.455 0.000 0.854 124 N CB 0.899 39.241 38.487 -0.243 0.000 1.041 124 N HN 1.092 nan 8.380 nan 0.000 0.510 125 G N -0.016 107.887 108.800 -1.496 0.000 2.213 125 G HA2 -0.339 3.631 3.960 0.016 0.000 0.236 125 G HA3 -0.339 3.631 3.960 0.016 0.000 0.236 125 G C 0.657 175.229 174.900 -0.547 0.000 0.991 125 G CA 0.532 45.023 45.100 -1.015 0.000 0.629 125 G HN 0.569 nan 8.290 nan 0.000 0.517 126 K N -0.488 119.624 120.400 -0.480 0.000 2.826 126 K HA 0.303 4.632 4.320 0.016 0.000 0.195 126 K C -0.023 176.510 176.600 -0.111 0.000 1.516 126 K CA 0.458 56.657 56.287 -0.147 0.000 1.213 126 K CB 0.552 32.984 32.500 -0.114 0.000 1.762 126 K HN 0.236 nan 8.250 nan 0.000 0.583 127 E N -0.054 120.042 120.200 -0.173 0.000 2.212 127 E HA 0.371 4.731 4.350 0.016 0.000 0.270 127 E C -1.327 175.205 176.600 -0.113 0.000 0.956 127 E CA -0.596 55.751 56.400 -0.088 0.000 0.825 127 E CB 1.234 30.917 29.700 -0.028 0.000 1.167 127 E HN 0.017 nan 8.360 nan 0.000 0.400 128 F N 1.354 121.403 119.950 0.165 0.000 2.421 128 F HA 0.460 4.995 4.527 0.015 0.000 0.337 128 F C -0.194 175.677 175.800 0.118 0.000 1.105 128 F CA -0.630 57.475 58.000 0.176 0.000 1.049 128 F CB 0.686 39.721 39.000 0.058 0.000 1.139 128 F HN 0.091 nan 8.300 nan 0.000 0.479 129 L N 3.158 124.565 121.223 0.306 0.000 2.323 129 L HA 0.745 5.094 4.340 0.016 0.000 0.265 129 L C -0.532 176.481 176.870 0.239 0.000 1.012 129 L CA -1.092 53.882 54.840 0.222 0.000 0.820 129 L CB 2.655 44.810 42.059 0.160 0.000 1.334 129 L HN 0.595 nan 8.230 nan 0.000 0.427 130 R N 0.972 121.596 120.500 0.207 0.000 2.643 130 R HA 0.759 5.108 4.340 0.016 0.000 0.269 130 R C -2.116 174.279 176.300 0.158 0.000 1.037 130 R CA -0.560 55.653 56.100 0.188 0.000 0.894 130 R CB 2.576 32.990 30.300 0.190 0.000 1.238 130 R HN 0.473 nan 8.270 nan 0.000 0.459 131 V N 0.449 120.447 119.914 0.140 0.000 2.808 131 V HA 0.918 5.048 4.120 0.016 0.000 0.308 131 V C 0.266 176.403 176.094 0.071 0.000 1.099 131 V CA 0.302 62.663 62.300 0.103 0.000 0.920 131 V CB 0.946 32.842 31.823 0.122 0.000 1.014 131 V HN 1.251 nan 8.190 nan 0.000 0.425 132 G N 2.544 111.366 108.800 0.037 0.000 2.642 132 G HA2 0.334 4.304 3.960 0.016 0.000 0.231 132 G HA3 0.334 4.304 3.960 0.016 0.000 0.231 132 G C 0.988 175.900 174.900 0.021 0.000 1.338 132 G CA 0.582 45.697 45.100 0.024 0.000 0.883 132 G HN 2.855 nan 8.290 nan 0.000 0.570 133 G N -1.928 106.881 108.800 0.015 0.000 2.179 133 G HA2 -0.158 3.812 3.960 0.016 0.000 0.257 133 G HA3 -0.158 3.812 3.960 0.016 0.000 0.257 133 G C 0.821 175.703 174.900 -0.031 0.000 1.010 133 G CA 1.362 46.459 45.100 -0.005 0.000 0.736 133 G HN 1.278 nan 8.290 nan 0.000 0.513 134 R N 0.165 120.647 120.500 -0.031 0.000 2.515 134 R HA 0.486 4.835 4.340 0.016 0.000 0.294 134 R C 1.186 177.424 176.300 -0.104 0.000 1.021 134 R CA 0.542 56.608 56.100 -0.056 0.000 1.081 134 R CB -0.216 30.058 30.300 -0.042 0.000 1.263 134 R HN 1.707 nan 8.270 nan 0.000 0.557 135 G N 0.696 109.440 108.800 -0.093 0.000 2.570 135 G HA2 -0.184 3.786 3.960 0.016 0.000 0.686 135 G HA3 -0.184 3.786 3.960 0.016 0.000 0.686 135 G C 0.505 175.320 174.900 -0.141 0.000 1.257 135 G CA -0.380 44.628 45.100 -0.153 0.000 0.846 135 G HN 0.221 nan 8.290 nan 0.000 0.627 136 W N 0.487 121.659 121.300 -0.213 0.000 2.388 136 W HA 0.064 4.730 4.660 0.011 0.000 0.294 136 W C 1.710 178.141 176.519 -0.146 0.000 1.212 136 W CA 1.580 58.729 57.345 -0.327 0.000 1.271 136 W CB -0.765 28.136 29.460 -0.932 0.000 1.126 136 W HN 0.644 nan 8.180 nan 0.000 0.535 137 L N 1.676 122.370 121.223 -0.883 0.000 2.068 137 L HA 0.007 4.356 4.340 0.016 0.000 0.204 137 L C 2.524 179.241 176.870 -0.255 0.000 1.076 137 L CA 1.859 56.304 54.840 -0.658 0.000 0.753 137 L CB -1.013 40.372 42.059 -1.124 0.000 0.910 137 L HN -0.079 nan 8.230 nan 0.000 0.439 138 L N -1.961 119.100 121.223 -0.271 0.000 2.209 138 L HA 0.055 4.404 4.340 0.016 0.000 0.207 138 L C 1.697 178.541 176.870 -0.043 0.000 1.094 138 L CA 0.761 55.522 54.840 -0.131 0.000 0.790 138 L CB -0.355 41.619 42.059 -0.142 0.000 0.932 138 L HN 0.343 nan 8.230 nan 0.000 0.447 139 S N -2.130 113.554 115.700 -0.027 0.000 4.199 139 S HA 0.237 4.716 4.470 0.016 0.000 0.257 139 S C -0.958 173.699 174.600 0.094 0.000 1.079 139 S CA -0.282 57.933 58.200 0.026 0.000 1.498 139 S CB 0.535 63.732 63.200 -0.005 0.000 1.260 139 S HN 0.282 nan 8.310 nan 0.000 0.749 140 D N 1.871 122.314 120.400 0.071 0.000 2.800 140 D HA -0.093 4.556 4.640 0.016 0.000 0.232 140 D C -1.174 175.182 176.300 0.093 0.000 1.137 140 D CA 0.951 55.016 54.000 0.108 0.000 0.718 140 D CB -1.686 39.217 40.800 0.172 0.000 1.084 140 D HN 0.394 nan 8.370 nan 0.000 0.432 141 D N -0.001 120.365 120.400 -0.056 0.000 2.488 141 D HA 0.366 5.016 4.640 0.016 0.000 0.238 141 D C 1.798 177.821 176.300 -0.462 0.000 1.138 141 D CA 1.595 55.343 54.000 -0.421 0.000 0.873 141 D CB 0.422 41.004 40.800 -0.363 0.000 1.183 141 D HN 0.374 nan 8.370 nan 0.000 0.458 142 G N 1.659 109.892 108.800 -0.946 0.000 2.187 142 G HA2 -0.282 3.688 3.960 0.016 0.000 0.261 142 G HA3 -0.282 3.688 3.960 0.016 0.000 0.261 142 G C 0.532 175.438 174.900 0.009 0.000 1.000 142 G CA 0.918 45.799 45.100 -0.366 0.000 0.718 142 G HN 0.715 nan 8.290 nan 0.000 0.519 143 S N -1.120 114.639 115.700 0.098 0.000 2.686 143 S HA 0.777 5.256 4.470 0.016 0.000 0.270 143 S C 1.810 176.490 174.600 0.133 0.000 1.194 143 S CA 0.364 58.624 58.200 0.101 0.000 0.990 143 S CB 1.657 64.964 63.200 0.178 0.000 1.029 143 S HN 1.551 nan 8.310 nan 0.000 0.560 144 A N 0.050 122.903 122.820 0.055 0.000 1.933 144 A HA -0.022 4.308 4.320 0.016 0.000 0.218 144 A C 1.936 179.583 177.584 0.105 0.000 1.175 144 A CA 1.575 53.632 52.037 0.033 0.000 0.628 144 A CB -1.398 17.599 19.000 -0.005 0.000 0.814 144 A HN 0.983 nan 8.150 nan 0.000 0.444 145 Y N -1.469 118.886 120.300 0.091 0.000 2.145 145 Y HA -0.231 4.328 4.550 0.015 0.000 0.286 145 Y C 2.184 178.177 175.900 0.155 0.000 1.145 145 Y CA 2.035 60.193 58.100 0.097 0.000 1.148 145 Y CB -0.557 37.974 38.460 0.118 0.000 0.981 145 Y HN 0.500 nan 8.280 nan 0.000 0.507 146 W N 0.122 121.518 121.300 0.161 0.000 2.338 146 W HA -0.237 4.410 4.660 -0.021 0.000 0.304 146 W C 2.132 178.633 176.519 -0.031 0.000 1.212 146 W CA 2.728 60.136 57.345 0.105 0.000 1.264 146 W CB -0.507 29.045 29.460 0.154 0.000 1.142 146 W HN -0.067 nan 8.180 nan 0.000 0.512 147 V N 0.852 120.968 119.914 0.337 0.000 2.307 147 V HA -0.218 3.912 4.120 0.016 0.000 0.245 147 V C 2.447 178.484 176.094 -0.095 0.000 1.045 147 V CA 2.105 64.506 62.300 0.168 0.000 1.024 147 V CB -1.656 30.279 31.823 0.187 0.000 0.651 147 V HN 0.420 nan 8.190 nan 0.000 0.449 148 G N -0.386 108.327 108.800 -0.145 0.000 2.422 148 G HA2 -0.299 3.670 3.960 0.016 0.000 0.218 148 G HA3 -0.299 3.670 3.960 0.016 0.000 0.218 148 G C 1.706 176.426 174.900 -0.301 0.000 1.146 148 G CA 0.972 45.942 45.100 -0.216 0.000 0.769 148 G HN 0.451 nan 8.290 nan 0.000 0.547 149 R N 0.256 120.497 120.500 -0.431 0.000 2.073 149 R HA -0.058 4.291 4.340 0.016 0.000 0.234 149 R C 2.466 178.564 176.300 -0.338 0.000 1.134 149 R CA 1.339 57.193 56.100 -0.410 0.000 0.952 149 R CB -0.161 29.857 30.300 -0.471 0.000 0.850 149 R HN 0.067 nan 8.270 nan 0.000 0.433 150 K N 0.410 120.549 120.400 -0.435 0.000 2.063 150 K HA -0.121 4.208 4.320 0.016 0.000 0.208 150 K C 2.003 178.462 176.600 -0.236 0.000 1.048 150 K CA 1.496 57.546 56.287 -0.395 0.000 0.928 150 K CB -0.431 31.744 32.500 -0.543 0.000 0.713 150 K HN 0.323 nan 8.250 nan 0.000 0.442 151 A N 1.371 124.068 122.820 -0.204 0.000 1.877 151 A HA -0.111 4.218 4.320 0.016 0.000 0.216 151 A C 2.384 179.874 177.584 -0.157 0.000 1.186 151 A CA 1.155 53.103 52.037 -0.148 0.000 0.620 151 A CB -0.647 18.271 19.000 -0.135 0.000 0.822 151 A HN 0.180 nan 8.150 nan 0.000 0.443 152 L N -0.945 120.165 121.223 -0.188 0.000 2.012 152 L HA -0.233 4.117 4.340 0.016 0.000 0.210 152 L C 2.887 179.678 176.870 -0.131 0.000 1.073 152 L CA 1.732 56.462 54.840 -0.182 0.000 0.748 152 L CB -0.450 41.503 42.059 -0.177 0.000 0.891 152 L HN 0.363 nan 8.230 nan 0.000 0.431 153 R N -0.567 119.857 120.500 -0.127 0.000 2.115 153 R HA -0.118 4.232 4.340 0.016 0.000 0.230 153 R C 2.313 178.569 176.300 -0.074 0.000 1.111 153 R CA 0.732 56.776 56.100 -0.094 0.000 0.976 153 R CB -0.159 30.077 30.300 -0.107 0.000 0.870 153 R HN 0.181 nan 8.270 nan 0.000 0.445 154 K N 0.526 120.877 120.400 -0.082 0.000 2.057 154 K HA -0.045 4.284 4.320 0.016 0.000 0.206 154 K C 2.078 178.664 176.600 -0.023 0.000 1.050 154 K CA 0.906 57.163 56.287 -0.051 0.000 0.935 154 K CB -0.279 32.190 32.500 -0.052 0.000 0.715 154 K HN 0.038 nan 8.250 nan 0.000 0.439 155 V N 2.269 122.163 119.914 -0.034 0.000 2.407 155 V HA -0.216 3.914 4.120 0.016 0.000 0.248 155 V C 2.409 178.518 176.094 0.026 0.000 1.055 155 V CA 1.143 63.449 62.300 0.009 0.000 1.049 155 V CB -0.396 31.375 31.823 -0.087 0.000 0.662 155 V HN 0.266 nan 8.190 nan 0.000 0.455 156 L N 0.356 121.566 121.223 -0.021 0.000 2.046 156 L HA -0.168 4.181 4.340 0.016 0.000 0.208 156 L C 2.436 179.310 176.870 0.005 0.000 1.077 156 L CA 2.096 56.929 54.840 -0.011 0.000 0.747 156 L CB -0.918 41.126 42.059 -0.026 0.000 0.896 156 L HN 0.355 nan 8.230 nan 0.000 0.432 157 K N -0.891 119.507 120.400 -0.003 0.000 2.147 157 K HA -0.177 4.152 4.320 0.016 0.000 0.205 157 K C 2.052 178.654 176.600 0.002 0.000 1.049 157 K CA 1.446 57.731 56.287 -0.003 0.000 0.936 157 K CB -0.090 32.403 32.500 -0.012 0.000 0.722 157 K HN 0.367 nan 8.250 nan 0.000 0.446 158 M N 0.139 119.750 119.600 0.018 0.000 2.132 158 M HA -0.130 4.359 4.480 0.016 0.000 0.263 158 M C 2.245 178.546 176.300 0.001 0.000 1.065 158 M CA 1.613 56.917 55.300 0.006 0.000 1.122 158 M CB -0.262 32.362 32.600 0.040 0.000 1.365 158 M HN 0.131 nan 8.290 nan 0.000 0.411 159 M N -0.164 119.472 119.600 0.059 0.000 2.159 159 M HA -0.206 4.283 4.480 0.016 0.000 0.263 159 M C 1.039 177.348 176.300 0.014 0.000 1.063 159 M CA 1.215 56.551 55.300 0.059 0.000 1.110 159 M CB -0.567 32.087 32.600 0.091 0.000 1.374 159 M HN 0.128 nan 8.290 nan 0.000 0.411 160 D N -0.270 120.135 120.400 0.007 0.000 2.371 160 D HA 0.038 4.688 4.640 0.016 0.000 0.221 160 D C 1.461 177.755 176.300 -0.010 0.000 0.986 160 D CA 1.117 55.116 54.000 -0.001 0.000 0.899 160 D CB 0.003 40.802 40.800 -0.001 0.000 0.902 160 D HN 0.549 nan 8.370 nan 0.000 0.530 161 G N 0.329 109.118 108.800 -0.019 0.000 2.159 161 G HA2 -0.320 3.650 3.960 0.016 0.000 0.256 161 G HA3 -0.320 3.650 3.960 0.016 0.000 0.256 161 G C 1.150 176.037 174.900 -0.023 0.000 0.977 161 G CA 0.492 45.575 45.100 -0.028 0.000 0.652 161 G HN 0.405 nan 8.290 nan 0.000 0.531 162 L N -0.503 120.710 121.223 -0.017 0.000 2.141 162 L HA 0.241 4.590 4.340 0.016 0.000 0.209 162 L C 1.342 178.202 176.870 -0.017 0.000 1.094 162 L CA 1.383 56.215 54.840 -0.014 0.000 0.763 162 L CB -0.052 42.000 42.059 -0.011 0.000 0.908 162 L HN 0.441 nan 8.230 nan 0.000 0.437 163 E N -1.288 118.900 120.200 -0.021 0.000 2.383 163 E HA 0.279 4.638 4.350 0.016 0.000 0.275 163 E C -0.982 175.596 176.600 -0.036 0.000 0.918 163 E CA -0.892 55.495 56.400 -0.023 0.000 0.764 163 E CB 1.199 30.889 29.700 -0.016 0.000 1.252 163 E HN -0.022 nan 8.360 nan 0.000 0.449 164 N N 1.515 120.192 118.700 -0.039 0.000 2.482 164 N HA 0.087 4.836 4.740 0.016 0.000 0.260 164 N C -0.586 174.881 175.510 -0.071 0.000 1.236 164 N CA 0.120 53.135 53.050 -0.059 0.000 0.938 164 N CB 0.577 39.035 38.487 -0.048 0.000 1.128 164 N HN 0.264 nan 8.380 nan 0.000 0.448 165 K N 0.621 120.945 120.400 -0.127 0.000 2.350 165 K HA 0.150 4.480 4.320 0.016 0.000 0.279 165 K C 0.607 177.160 176.600 -0.078 0.000 1.027 165 K CA -0.079 56.111 56.287 -0.161 0.000 0.969 165 K CB 0.513 32.763 32.500 -0.416 0.000 0.954 165 K HN 0.626 nan 8.250 nan 0.000 0.474 166 T N -1.551 112.997 114.554 -0.009 0.000 2.883 166 T HA 0.352 4.711 4.350 0.016 0.000 0.284 166 T C 1.437 176.166 174.700 0.049 0.000 1.041 166 T CA -0.909 61.198 62.100 0.013 0.000 1.007 166 T CB 0.512 69.391 68.868 0.019 0.000 1.220 166 T HN 0.434 nan 8.240 nan 0.000 0.552 167 I N 0.348 120.941 120.570 0.039 0.000 2.315 167 I HA -0.148 4.031 4.170 0.016 0.000 0.251 167 I C 2.393 178.543 176.117 0.054 0.000 1.125 167 I CA 1.150 62.477 61.300 0.045 0.000 1.392 167 I CB -0.474 37.544 38.000 0.030 0.000 1.065 167 I HN 0.511 nan 8.210 nan 0.000 0.424 168 L N 0.374 121.626 121.223 0.048 0.000 2.043 168 L HA -0.295 4.055 4.340 0.016 0.000 0.212 168 L C 2.448 179.336 176.870 0.030 0.000 1.075 168 L CA 1.924 56.780 54.840 0.026 0.000 0.752 168 L CB -0.930 41.140 42.059 0.019 0.000 0.891 168 L HN 0.287 nan 8.230 nan 0.000 0.432 169 Y N 0.697 120.963 120.300 -0.057 0.000 2.014 169 Y HA -0.384 4.174 4.550 0.013 0.000 0.272 169 Y C 2.326 178.179 175.900 -0.078 0.000 1.164 169 Y CA 2.602 60.660 58.100 -0.070 0.000 1.114 169 Y CB -0.608 37.818 38.460 -0.057 0.000 0.961 169 Y HN 0.406 nan 8.280 nan 0.000 0.489 170 N N -0.407 118.339 118.700 0.077 0.000 2.270 170 N HA -0.137 4.613 4.740 0.016 0.000 0.181 170 N C 1.676 177.116 175.510 -0.115 0.000 1.016 170 N CA 0.874 53.885 53.050 -0.064 0.000 0.870 170 N CB -0.040 38.491 38.487 0.074 0.000 0.979 170 N HN 0.194 nan 8.380 nan 0.000 0.431 171 K N 0.638 120.995 120.400 -0.072 0.000 2.032 171 K HA -0.061 4.269 4.320 0.016 0.000 0.209 171 K C 1.961 178.480 176.600 -0.134 0.000 1.048 171 K CA 0.786 57.026 56.287 -0.079 0.000 0.927 171 K CB -0.683 31.789 32.500 -0.047 0.000 0.712 171 K HN 0.085 nan 8.250 nan 0.000 0.441 172 V N 2.161 121.970 119.914 -0.174 0.000 2.261 172 V HA -0.222 3.907 4.120 0.016 0.000 0.246 172 V C 2.491 178.400 176.094 -0.308 0.000 1.047 172 V CA 1.478 63.637 62.300 -0.236 0.000 1.015 172 V CB -0.471 31.198 31.823 -0.256 0.000 0.642 172 V HN 0.218 nan 8.190 nan 0.000 0.446 173 L N 0.004 121.009 121.223 -0.363 0.000 2.079 173 L HA -0.236 4.113 4.340 0.016 0.000 0.210 173 L C 2.579 179.289 176.870 -0.267 0.000 1.081 173 L CA 2.077 56.690 54.840 -0.378 0.000 0.752 173 L CB -0.774 41.015 42.059 -0.449 0.000 0.896 173 L HN 0.388 nan 8.230 nan 0.000 0.433 174 K N 0.157 120.436 120.400 -0.202 0.000 2.057 174 K HA -0.169 4.160 4.320 0.016 0.000 0.207 174 K C 1.997 178.518 176.600 -0.132 0.000 1.049 174 K CA 1.934 58.139 56.287 -0.137 0.000 0.931 174 K CB -0.069 32.373 32.500 -0.097 0.000 0.714 174 K HN 0.186 nan 8.250 nan 0.000 0.440 175 T N 1.981 116.445 114.554 -0.151 0.000 2.720 175 T HA -0.141 4.218 4.350 0.016 0.000 0.268 175 T C 1.686 176.303 174.700 -0.139 0.000 1.037 175 T CA 1.735 63.756 62.100 -0.131 0.000 1.144 175 T CB -0.248 68.537 68.868 -0.138 0.000 0.864 175 T HN 0.543 nan 8.240 nan 0.000 0.444 176 I N -1.064 119.364 120.570 -0.238 0.000 3.875 176 I HA 0.343 4.522 4.170 0.016 0.000 0.329 176 I C 0.409 176.416 176.117 -0.184 0.000 1.295 176 I CA -0.263 60.885 61.300 -0.253 0.000 1.129 176 I CB -0.675 36.901 38.000 -0.708 0.000 1.008 176 I HN 0.204 nan 8.210 nan 0.000 0.413 177 N N 2.039 120.645 118.700 -0.157 0.000 2.696 177 N HA -0.157 4.593 4.740 0.016 0.000 0.256 177 N C -0.566 174.878 175.510 -0.110 0.000 1.031 177 N CA 0.499 53.487 53.050 -0.103 0.000 0.730 177 N CB -0.334 38.130 38.487 -0.037 0.000 0.894 177 N HN 0.529 nan 8.380 nan 0.000 0.544 178 V N -0.952 118.854 119.914 -0.179 0.000 2.876 178 V HA 0.573 4.702 4.120 0.016 0.000 0.312 178 V C 0.833 176.830 176.094 -0.161 0.000 1.085 178 V CA -0.449 61.755 62.300 -0.160 0.000 0.945 178 V CB 2.001 33.684 31.823 -0.233 0.000 1.017 178 V HN 0.298 nan 8.190 nan 0.000 0.428 179 K N 0.813 121.149 120.400 -0.106 0.000 2.360 179 K HA 0.338 4.668 4.320 0.016 0.000 0.196 179 K C -0.380 176.183 176.600 -0.062 0.000 1.049 179 K CA 0.567 56.803 56.287 -0.084 0.000 1.049 179 K CB 0.380 32.856 32.500 -0.040 0.000 0.881 179 K HN 0.942 nan 8.250 nan 0.000 0.542 180 D N -0.799 119.561 120.400 -0.066 0.000 2.713 180 D HA 0.016 4.666 4.640 0.016 0.000 0.306 180 D C 0.526 176.801 176.300 -0.041 0.000 1.299 180 D CA -0.841 53.146 54.000 -0.020 0.000 0.823 180 D CB 0.370 41.177 40.800 0.012 0.000 1.353 180 D HN -0.136 nan 8.370 nan 0.000 0.447 181 L N 0.446 121.666 121.223 -0.007 0.000 2.042 181 L HA -0.083 4.266 4.340 0.016 0.000 0.210 181 L C 1.190 178.039 176.870 -0.036 0.000 1.076 181 L CA 2.145 56.973 54.840 -0.020 0.000 0.749 181 L CB -0.934 41.128 42.059 0.004 0.000 0.893 181 L HN 0.447 nan 8.230 nan 0.000 0.432 182 D N -0.297 120.089 120.400 -0.024 0.000 2.117 182 D HA -0.197 4.452 4.640 0.016 0.000 0.197 182 D C 2.018 178.292 176.300 -0.042 0.000 0.987 182 D CA 1.692 55.676 54.000 -0.026 0.000 0.829 182 D CB 0.000 40.796 40.800 -0.007 0.000 0.961 182 D HN 0.588 nan 8.370 nan 0.000 0.460 183 E N 0.081 120.260 120.200 -0.035 0.000 2.208 183 E HA -0.105 4.254 4.350 0.016 0.000 0.193 183 E C 2.125 178.716 176.600 -0.016 0.000 0.988 183 E CA 0.039 56.425 56.400 -0.023 0.000 0.828 183 E CB 0.028 29.713 29.700 -0.025 0.000 0.763 183 E HN 0.114 nan 8.360 nan 0.000 0.478 184 L N 0.965 122.152 121.223 -0.061 0.000 2.027 184 L HA -0.144 4.205 4.340 0.016 0.000 0.206 184 L C 2.215 179.085 176.870 -0.001 0.000 1.074 184 L CA 1.387 56.190 54.840 -0.062 0.000 0.745 184 L CB -0.383 41.597 42.059 -0.132 0.000 0.898 184 L HN -0.097 nan 8.230 nan 0.000 0.433 185 V N -0.448 119.402 119.914 -0.107 0.000 2.343 185 V HA -0.328 3.801 4.120 0.016 0.000 0.247 185 V C 2.581 178.324 176.094 -0.585 0.000 1.051 185 V CA 2.073 64.213 62.300 -0.268 0.000 1.036 185 V CB -0.687 30.990 31.823 -0.244 0.000 0.654 185 V HN 0.585 nan 8.190 nan 0.000 0.451 186 M N -0.567 118.791 119.600 -0.402 0.000 2.159 186 M HA -0.191 4.299 4.480 0.016 0.000 0.263 186 M C 1.784 177.989 176.300 -0.158 0.000 1.063 186 M CA 1.769 56.857 55.300 -0.353 0.000 1.110 186 M CB -0.801 31.759 32.600 -0.066 0.000 1.374 186 M HN 0.542 nan 8.290 nan 0.000 0.411 187 W N 0.323 121.493 121.300 -0.217 0.000 2.363 187 W HA -0.210 4.459 4.660 0.015 0.000 0.296 187 W C 2.428 178.872 176.519 -0.126 0.000 1.212 187 W CA 2.486 59.750 57.345 -0.136 0.000 1.260 187 W CB -0.582 28.801 29.460 -0.128 0.000 1.131 187 W HN 0.466 nan 8.180 nan 0.000 0.530 188 S N -1.011 114.696 115.700 0.011 0.000 2.447 188 S HA -0.250 4.230 4.470 0.016 0.000 0.233 188 S C 1.654 176.185 174.600 -0.116 0.000 1.006 188 S CA 1.091 59.223 58.200 -0.114 0.000 0.957 188 S CB -1.154 62.069 63.200 0.038 0.000 0.773 188 S HN 0.333 nan 8.310 nan 0.000 0.507 189 Y N 3.196 123.429 120.300 -0.112 0.000 2.274 189 Y HA 0.002 4.561 4.550 0.016 0.000 0.290 189 Y C 2.970 178.771 175.900 -0.165 0.000 1.145 189 Y CA 0.952 58.988 58.100 -0.106 0.000 1.203 189 Y CB -1.268 37.155 38.460 -0.061 0.000 0.984 189 Y HN 0.638 nan 8.280 nan 0.000 0.533 190 T N -6.173 108.324 114.554 -0.096 0.000 3.010 190 T HA 0.180 4.540 4.350 0.016 0.000 0.257 190 T C 1.252 175.748 174.700 -0.341 0.000 1.020 190 T CA 0.537 62.532 62.100 -0.175 0.000 0.938 190 T CB -0.161 68.626 68.868 -0.135 0.000 1.049 190 T HN 0.062 nan 8.240 nan 0.000 0.522 191 S N 0.689 116.022 115.700 -0.612 0.000 2.603 191 S HA 0.261 4.740 4.470 0.016 0.000 0.232 191 S C 1.803 175.990 174.600 -0.689 0.000 1.016 191 S CA -0.194 57.516 58.200 -0.817 0.000 0.976 191 S CB 0.195 62.422 63.200 -1.620 0.000 0.921 191 S HN 0.380 nan 8.310 nan 0.000 0.516 192 S N 0.986 116.394 115.700 -0.486 0.000 2.387 192 S HA -0.137 4.343 4.470 0.016 0.000 0.230 192 S C 1.352 175.800 174.600 -0.254 0.000 1.035 192 S CA 1.020 59.054 58.200 -0.277 0.000 1.014 192 S CB -0.246 62.879 63.200 -0.124 0.000 0.836 192 S HN 0.619 nan 8.310 nan 0.000 0.466 193 C N 1.468 120.618 119.300 -0.249 0.000 2.492 193 C HA 0.377 4.847 4.460 0.016 0.000 0.317 193 C C 0.638 175.458 174.990 -0.283 0.000 1.347 193 C CA -0.569 58.276 59.018 -0.288 0.000 1.759 193 C CB -1.390 26.272 27.740 -0.130 0.000 2.127 193 C HN 0.382 nan 8.230 nan 0.000 0.579 194 Q N 1.122 120.766 119.800 -0.261 0.000 2.673 194 Q HA 0.279 4.629 4.340 0.016 0.000 0.224 194 Q C 1.238 177.160 176.000 -0.130 0.000 1.226 194 Q CA -0.082 55.609 55.803 -0.186 0.000 1.019 194 Q CB -0.053 28.569 28.738 -0.192 0.000 1.312 194 Q HN 0.352 nan 8.270 nan 0.000 0.566 195 I N 0.931 121.393 120.570 -0.181 0.000 2.118 195 I HA -0.311 3.868 4.170 0.016 0.000 0.241 195 I C 1.169 177.320 176.117 0.056 0.000 1.070 195 I CA 1.387 62.623 61.300 -0.106 0.000 1.327 195 I CB -0.772 37.090 38.000 -0.231 0.000 1.034 195 I HN 0.519 nan 8.210 nan 0.000 0.405 196 D N 0.549 120.956 120.400 0.012 0.000 2.149 196 D HA -0.171 4.479 4.640 0.016 0.000 0.198 196 D C 2.238 178.567 176.300 0.048 0.000 0.990 196 D CA 0.919 54.939 54.000 0.033 0.000 0.839 196 D CB -0.297 40.510 40.800 0.011 0.000 0.948 196 D HN 0.172 nan 8.370 nan 0.000 0.460 197 L N 0.424 121.678 121.223 0.052 0.000 2.017 197 L HA -0.133 4.216 4.340 0.016 0.000 0.208 197 L C 2.347 179.291 176.870 0.125 0.000 1.073 197 L CA 1.201 56.104 54.840 0.105 0.000 0.745 197 L CB -0.472 41.675 42.059 0.146 0.000 0.894 197 L HN -0.106 nan 8.230 nan 0.000 0.432 198 V N -0.303 119.679 119.914 0.113 0.000 2.343 198 V HA -0.286 3.843 4.120 0.016 0.000 0.247 198 V C 2.717 178.771 176.094 -0.067 0.000 1.051 198 V CA 1.553 63.860 62.300 0.012 0.000 1.036 198 V CB -1.227 30.508 31.823 -0.147 0.000 0.654 198 V HN 0.572 nan 8.190 nan 0.000 0.451 199 A N 0.762 123.595 122.820 0.021 0.000 1.972 199 A HA -0.207 4.122 4.320 0.016 0.000 0.219 199 A C 2.525 180.105 177.584 -0.007 0.000 1.169 199 A CA 2.084 54.139 52.037 0.029 0.000 0.635 199 A CB -0.757 18.304 19.000 0.102 0.000 0.810 199 A HN 0.706 nan 8.150 nan 0.000 0.446 200 S N 0.221 115.920 115.700 -0.001 0.000 2.440 200 S HA -0.126 4.354 4.470 0.016 0.000 0.238 200 S C 1.686 176.259 174.600 -0.045 0.000 1.010 200 S CA 1.388 59.578 58.200 -0.016 0.000 0.972 200 S CB -0.830 62.368 63.200 -0.003 0.000 0.774 200 S HN 0.523 nan 8.310 nan 0.000 0.501 201 I N 1.914 122.443 120.570 -0.069 0.000 2.756 201 I HA -0.081 4.099 4.170 0.016 0.000 0.262 201 I C 2.887 178.955 176.117 -0.081 0.000 1.225 201 I CA 0.745 61.984 61.300 -0.102 0.000 1.472 201 I CB -0.632 37.277 38.000 -0.152 0.000 1.094 201 I HN 0.418 nan 8.210 nan 0.000 0.454 202 A N 1.109 123.891 122.820 -0.063 0.000 1.978 202 A HA -0.267 4.063 4.320 0.016 0.000 0.220 202 A C 2.283 179.842 177.584 -0.042 0.000 1.170 202 A CA 1.843 53.851 52.037 -0.048 0.000 0.636 202 A CB -0.375 18.592 19.000 -0.055 0.000 0.810 202 A HN 0.253 nan 8.150 nan 0.000 0.448 203 K N 0.322 120.696 120.400 -0.043 0.000 2.097 203 K HA 0.034 4.363 4.320 0.016 0.000 0.206 203 K C 1.908 178.492 176.600 -0.027 0.000 1.049 203 K CA 1.561 57.828 56.287 -0.032 0.000 0.933 203 K CB -0.551 31.930 32.500 -0.031 0.000 0.717 203 K HN 0.326 nan 8.250 nan 0.000 0.442 204 A N -0.080 122.714 122.820 -0.043 0.000 1.930 204 A HA -0.063 4.266 4.320 0.016 0.000 0.217 204 A C 2.253 179.822 177.584 -0.026 0.000 1.175 204 A CA 1.613 53.623 52.037 -0.045 0.000 0.627 204 A CB -0.610 18.343 19.000 -0.078 0.000 0.815 204 A HN 0.112 nan 8.150 nan 0.000 0.443 205 V N 0.488 120.389 119.914 -0.022 0.000 2.343 205 V HA -0.242 3.887 4.120 0.016 0.000 0.247 205 V C 2.328 178.444 176.094 0.035 0.000 1.051 205 V CA 2.419 64.722 62.300 0.006 0.000 1.036 205 V CB -0.759 31.073 31.823 0.015 0.000 0.654 205 V HN 0.690 nan 8.190 nan 0.000 0.451 206 D N 0.097 120.516 120.400 0.031 0.000 2.097 206 D HA -0.182 4.468 4.640 0.016 0.000 0.195 206 D C 2.175 178.502 176.300 0.044 0.000 0.989 206 D CA 1.505 55.535 54.000 0.051 0.000 0.827 206 D CB -0.063 40.758 40.800 0.035 0.000 0.966 206 D HN 0.528 nan 8.370 nan 0.000 0.456 207 E N -0.176 120.037 120.200 0.023 0.000 2.077 207 E HA -0.176 4.183 4.350 0.016 0.000 0.193 207 E C 2.112 178.727 176.600 0.025 0.000 0.989 207 E CA 1.006 57.417 56.400 0.019 0.000 0.800 207 E CB -0.169 29.533 29.700 0.004 0.000 0.746 207 E HN 0.361 nan 8.360 nan 0.000 0.452 208 A N 1.437 124.271 122.820 0.023 0.000 1.898 208 A HA -0.088 4.242 4.320 0.016 0.000 0.216 208 A C 2.393 180.004 177.584 0.045 0.000 1.181 208 A CA 1.614 53.669 52.037 0.029 0.000 0.620 208 A CB -0.617 18.397 19.000 0.023 0.000 0.819 208 A HN 0.293 nan 8.150 nan 0.000 0.442 209 A N 0.330 123.187 122.820 0.061 0.000 1.902 209 A HA -0.211 4.118 4.320 0.016 0.000 0.217 209 A C 1.923 179.551 177.584 0.074 0.000 1.181 209 A CA 1.825 53.912 52.037 0.084 0.000 0.623 209 A CB -0.659 18.414 19.000 0.122 0.000 0.818 209 A HN 0.534 nan 8.150 nan 0.000 0.443 210 N N 0.135 118.873 118.700 0.063 0.000 2.223 210 N HA -0.122 4.628 4.740 0.016 0.000 0.185 210 N C 1.165 176.699 175.510 0.040 0.000 1.016 210 N CA 1.299 54.380 53.050 0.052 0.000 0.863 210 N CB -0.347 38.167 38.487 0.045 0.000 0.983 210 N HN 0.666 nan 8.380 nan 0.000 0.429 211 E N -0.397 119.825 120.200 0.036 0.000 2.463 211 E HA 0.155 4.514 4.350 0.016 0.000 0.191 211 E C 0.586 177.204 176.600 0.030 0.000 1.083 211 E CA 0.045 56.462 56.400 0.029 0.000 0.872 211 E CB -0.023 29.691 29.700 0.024 0.000 0.966 211 E HN 0.393 nan 8.360 nan 0.000 0.491 212 G N 2.059 110.882 108.800 0.038 0.000 2.157 212 G HA2 -0.233 3.736 3.960 0.016 0.000 0.239 212 G HA3 -0.233 3.736 3.960 0.016 0.000 0.239 212 G C -0.138 174.787 174.900 0.042 0.000 0.982 212 G CA 0.003 45.126 45.100 0.039 0.000 0.650 212 G HN 0.320 nan 8.290 nan 0.000 0.527 213 D N 1.426 121.853 120.400 0.045 0.000 2.352 213 D HA 0.412 5.061 4.640 0.016 0.000 0.245 213 D C 2.003 178.336 176.300 0.056 0.000 1.224 213 D CA 0.574 54.600 54.000 0.043 0.000 0.879 213 D CB 0.763 41.587 40.800 0.039 0.000 1.057 213 D HN 0.293 nan 8.370 nan 0.000 0.491 214 T N 0.261 114.847 114.554 0.052 0.000 2.962 214 T HA -0.091 4.268 4.350 0.016 0.000 0.270 214 T C 1.938 176.670 174.700 0.054 0.000 1.088 214 T CA 0.576 62.714 62.100 0.064 0.000 1.127 214 T CB -0.097 68.804 68.868 0.055 0.000 0.883 214 T HN 0.192 nan 8.240 nan 0.000 0.493 215 V N 1.908 121.845 119.914 0.039 0.000 2.358 215 V HA -0.019 4.111 4.120 0.016 0.000 0.246 215 V C 3.228 179.343 176.094 0.034 0.000 1.047 215 V CA 1.571 63.887 62.300 0.027 0.000 1.035 215 V CB -1.341 30.492 31.823 0.016 0.000 0.658 215 V HN 0.670 nan 8.190 nan 0.000 0.452 216 A N -0.656 122.190 122.820 0.045 0.000 1.898 216 A HA -0.215 4.115 4.320 0.016 0.000 0.216 216 A C 2.263 179.902 177.584 0.093 0.000 1.181 216 A CA 2.098 54.169 52.037 0.057 0.000 0.620 216 A CB -0.492 18.540 19.000 0.054 0.000 0.819 216 A HN 0.494 nan 8.150 nan 0.000 0.442 217 M N -0.588 119.079 119.600 0.111 0.000 2.117 217 M HA -0.205 4.285 4.480 0.016 0.000 0.262 217 M C 1.705 178.070 176.300 0.108 0.000 1.065 217 M CA 2.424 57.831 55.300 0.178 0.000 1.114 217 M CB -0.219 32.503 32.600 0.203 0.000 1.361 217 M HN 0.432 nan 8.290 nan 0.000 0.408 218 D N 0.078 120.505 120.400 0.044 0.000 2.144 218 D HA -0.113 4.536 4.640 0.016 0.000 0.200 218 D C 1.736 178.024 176.300 -0.020 0.000 0.978 218 D CA 1.237 55.216 54.000 -0.035 0.000 0.833 218 D CB -0.103 40.693 40.800 -0.007 0.000 0.961 218 D HN 0.455 nan 8.370 nan 0.000 0.470 219 I N -0.050 120.551 120.570 0.051 0.000 2.179 219 I HA -0.246 3.933 4.170 0.016 0.000 0.242 219 I C 2.236 178.487 176.117 0.223 0.000 1.088 219 I CA 0.693 62.071 61.300 0.129 0.000 1.357 219 I CB -0.180 37.872 38.000 0.087 0.000 1.051 219 I HN 0.095 nan 8.210 nan 0.000 0.409 220 L N 0.642 121.973 121.223 0.180 0.000 2.083 220 L HA -0.230 4.120 4.340 0.016 0.000 0.209 220 L C 2.655 179.533 176.870 0.014 0.000 1.083 220 L CA 1.359 56.358 54.840 0.266 0.000 0.752 220 L CB -0.685 41.584 42.059 0.350 0.000 0.899 220 L HN 0.267 nan 8.230 nan 0.000 0.433 221 K N -0.130 120.070 120.400 -0.333 0.000 2.002 221 K HA -0.223 4.106 4.320 0.016 0.000 0.209 221 K C 2.210 178.553 176.600 -0.429 0.000 1.048 221 K CA 1.392 57.136 56.287 -0.906 0.000 0.930 221 K CB -0.007 31.655 32.500 -1.397 0.000 0.714 221 K HN 0.232 nan 8.250 nan 0.000 0.438 222 Q N -0.059 119.625 119.800 -0.193 0.000 2.050 222 Q HA -0.107 4.242 4.340 0.016 0.000 0.202 222 Q C 2.262 178.146 176.000 -0.194 0.000 0.980 222 Q CA 1.849 57.611 55.803 -0.067 0.000 0.840 222 Q CB -0.723 28.119 28.738 0.173 0.000 0.898 222 Q HN 0.579 nan 8.270 nan 0.000 0.424 223 G N 0.824 109.507 108.800 -0.195 0.000 2.421 223 G HA2 -0.163 3.807 3.960 0.016 0.000 0.216 223 G HA3 -0.163 3.807 3.960 0.016 0.000 0.216 223 G C 1.601 176.273 174.900 -0.379 0.000 1.171 223 G CA 1.336 46.035 45.100 -0.669 0.000 0.775 223 G HN 0.462 nan 8.290 nan 0.000 0.543 224 A N 0.938 123.563 122.820 -0.324 0.000 1.908 224 A HA -0.055 4.274 4.320 0.016 0.000 0.218 224 A C 2.184 179.429 177.584 -0.565 0.000 1.181 224 A CA 1.957 53.691 52.037 -0.506 0.000 0.627 224 A CB -0.395 18.175 19.000 -0.717 0.000 0.818 224 A HN 0.473 nan 8.150 nan 0.000 0.445 225 E N -0.349 119.535 120.200 -0.527 0.000 2.152 225 E HA -0.074 4.286 4.350 0.016 0.000 0.192 225 E C 1.942 178.116 176.600 -0.710 0.000 0.983 225 E CA 0.753 56.726 56.400 -0.711 0.000 0.818 225 E CB -0.243 29.228 29.700 -0.382 0.000 0.758 225 E HN 0.618 nan 8.360 nan 0.000 0.467 226 L N 0.521 121.458 121.223 -0.477 0.000 2.046 226 L HA -0.182 4.167 4.340 0.016 0.000 0.208 226 L C 2.462 179.124 176.870 -0.346 0.000 1.077 226 L CA 0.554 55.167 54.840 -0.377 0.000 0.747 226 L CB -0.174 41.650 42.059 -0.392 0.000 0.896 226 L HN 0.181 nan 8.230 nan 0.000 0.432 227 L N -0.391 120.639 121.223 -0.322 0.000 2.131 227 L HA 0.015 4.365 4.340 0.016 0.000 0.206 227 L C 2.546 179.310 176.870 -0.176 0.000 1.087 227 L CA 1.745 56.520 54.840 -0.108 0.000 0.767 227 L CB -0.636 41.521 42.059 0.163 0.000 0.917 227 L HN 0.100 nan 8.230 nan 0.000 0.441 228 A N -0.713 121.678 122.820 -0.716 0.000 1.933 228 A HA -0.205 4.125 4.320 0.016 0.000 0.218 228 A C 2.463 179.734 177.584 -0.522 0.000 1.175 228 A CA 1.909 53.327 52.037 -1.031 0.000 0.628 228 A CB -1.055 16.940 19.000 -1.675 0.000 0.814 228 A HN 0.647 nan 8.150 nan 0.000 0.444 229 S N -0.308 115.027 115.700 -0.607 0.000 2.399 229 S HA -0.257 4.222 4.470 0.016 0.000 0.231 229 S C 1.907 176.513 174.600 0.011 0.000 1.022 229 S CA 1.445 59.544 58.200 -0.169 0.000 0.983 229 S CB -0.551 62.567 63.200 -0.137 0.000 0.803 229 S HN 0.703 nan 8.310 nan 0.000 0.480 230 Q N 1.109 120.893 119.800 -0.026 0.000 2.119 230 Q HA 0.106 4.455 4.340 0.016 0.000 0.201 230 Q C 2.639 178.749 176.000 0.183 0.000 0.972 230 Q CA 1.236 57.087 55.803 0.079 0.000 0.847 230 Q CB -0.509 28.252 28.738 0.039 0.000 0.903 230 Q HN 0.766 nan 8.270 nan 0.000 0.433 231 A N 0.508 123.423 122.820 0.159 0.000 1.902 231 A HA -0.137 4.192 4.320 0.016 0.000 0.217 231 A C 2.334 180.027 177.584 0.182 0.000 1.181 231 A CA 1.305 53.469 52.037 0.212 0.000 0.623 231 A CB -0.686 18.493 19.000 0.299 0.000 0.818 231 A HN 0.202 nan 8.150 nan 0.000 0.443 232 V N -1.269 118.746 119.914 0.168 0.000 2.343 232 V HA -0.284 3.845 4.120 0.016 0.000 0.247 232 V C 2.347 178.529 176.094 0.147 0.000 1.051 232 V CA 2.097 64.491 62.300 0.156 0.000 1.036 232 V CB -1.078 30.863 31.823 0.197 0.000 0.654 232 V HN 0.730 nan 8.190 nan 0.000 0.451 233 Y N 0.418 120.758 120.300 0.068 0.000 2.097 233 Y HA -0.270 4.290 4.550 0.017 0.000 0.282 233 Y C 2.226 178.160 175.900 0.057 0.000 1.152 233 Y CA 2.060 60.193 58.100 0.054 0.000 1.136 233 Y CB -0.303 38.185 38.460 0.046 0.000 0.975 233 Y HN 0.195 nan 8.280 nan 0.000 0.498 234 L N 0.454 121.732 121.223 0.091 0.000 2.093 234 L HA -0.023 4.326 4.340 0.016 0.000 0.208 234 L C 2.535 179.384 176.870 -0.035 0.000 1.085 234 L CA 1.862 56.696 54.840 -0.009 0.000 0.755 234 L CB -1.234 40.924 42.059 0.165 0.000 0.904 234 L HN 0.346 nan 8.230 nan 0.000 0.435 235 A N -0.627 122.208 122.820 0.025 0.000 1.877 235 A HA -0.197 4.132 4.320 0.016 0.000 0.216 235 A C 2.354 179.919 177.584 -0.032 0.000 1.186 235 A CA 1.485 53.535 52.037 0.022 0.000 0.620 235 A CB -0.477 18.554 19.000 0.052 0.000 0.822 235 A HN 0.376 nan 8.150 nan 0.000 0.443 236 R N -0.331 120.131 120.500 -0.063 0.000 2.096 236 R HA -0.103 4.246 4.340 0.016 0.000 0.235 236 R C 2.188 178.403 176.300 -0.141 0.000 1.127 236 R CA 1.560 57.607 56.100 -0.088 0.000 0.968 236 R CB -0.479 29.771 30.300 -0.084 0.000 0.861 236 R HN 0.665 nan 8.270 nan 0.000 0.440 237 K N 0.483 120.740 120.400 -0.239 0.000 2.103 237 K HA -0.040 4.289 4.320 0.016 0.000 0.204 237 K C 1.924 178.444 176.600 -0.133 0.000 1.052 237 K CA 0.781 56.921 56.287 -0.246 0.000 0.945 237 K CB 0.174 32.431 32.500 -0.405 0.000 0.722 237 K HN -0.012 nan 8.250 nan 0.000 0.443 238 I N 0.130 120.644 120.570 -0.095 0.000 2.406 238 I HA -0.002 4.178 4.170 0.016 0.000 0.249 238 I C 1.263 177.345 176.117 -0.059 0.000 1.122 238 I CA 1.471 62.734 61.300 -0.061 0.000 1.431 238 I CB -0.575 37.414 38.000 -0.018 0.000 1.087 238 I HN 0.493 nan 8.210 nan 0.000 0.424 239 G N 1.529 110.298 108.800 -0.050 0.000 2.226 239 G HA2 -0.170 3.800 3.960 0.016 0.000 0.176 239 G HA3 -0.170 3.800 3.960 0.016 0.000 0.176 239 G C 0.263 175.148 174.900 -0.025 0.000 1.042 239 G CA 0.330 45.405 45.100 -0.042 0.000 0.732 239 G HN 0.438 nan 8.290 nan 0.000 0.494 240 T N -1.238 113.309 114.554 -0.011 0.000 2.900 240 T HA 0.596 4.955 4.350 0.016 0.000 0.295 240 T C 0.592 175.293 174.700 0.002 0.000 1.044 240 T CA -0.291 61.811 62.100 0.003 0.000 0.995 240 T CB 1.169 70.054 68.868 0.029 0.000 1.072 240 T HN 0.146 nan 8.240 nan 0.000 0.473 241 N N 2.105 120.802 118.700 -0.005 0.000 2.273 241 N HA 0.219 4.969 4.740 0.016 0.000 0.231 241 N C -0.552 174.947 175.510 -0.019 0.000 1.134 241 N CA -0.228 52.817 53.050 -0.008 0.000 0.856 241 N CB 0.338 38.817 38.487 -0.013 0.000 1.068 241 N HN 0.225 nan 8.380 nan 0.000 0.510 242 K N 1.674 122.057 120.400 -0.029 0.000 2.501 242 K HA 0.352 4.681 4.320 0.016 0.000 0.252 242 K C -1.439 175.099 176.600 -0.103 0.000 0.934 242 K CA -0.573 55.660 56.287 -0.090 0.000 0.797 242 K CB 2.094 34.510 32.500 -0.140 0.000 1.270 242 K HN -0.089 nan 8.250 nan 0.000 0.431 243 V N 0.517 120.345 119.914 -0.145 0.000 2.962 243 V HA 0.626 4.755 4.120 0.016 0.000 0.313 243 V C -1.359 174.588 176.094 -0.245 0.000 1.099 243 V CA -0.904 61.351 62.300 -0.075 0.000 0.971 243 V CB 1.405 33.276 31.823 0.081 0.000 1.028 243 V HN 0.650 nan 8.190 nan 0.000 0.430 244 Y N 2.785 123.102 120.300 0.028 0.000 2.387 244 Y HA 0.770 5.329 4.550 0.016 0.000 0.330 244 Y C 0.109 175.939 175.900 -0.117 0.000 1.133 244 Y CA -0.763 57.318 58.100 -0.032 0.000 1.152 244 Y CB 1.785 40.244 38.460 -0.002 0.000 1.215 244 Y HN 0.569 nan 8.280 nan 0.000 0.466 245 L N 3.866 124.996 121.223 -0.154 0.000 2.333 245 L HA 0.618 4.967 4.340 0.016 0.000 0.280 245 L C -0.684 175.937 176.870 -0.416 0.000 1.004 245 L CA -0.732 53.762 54.840 -0.576 0.000 0.820 245 L CB 1.574 42.845 42.059 -1.313 0.000 1.247 245 L HN 0.579 nan 8.230 nan 0.000 0.416 246 K N 1.783 122.095 120.400 -0.147 0.000 2.508 246 K HA 0.873 5.203 4.320 0.016 0.000 0.260 246 K C -0.607 176.163 176.600 0.282 0.000 0.949 246 K CA -0.928 55.397 56.287 0.063 0.000 0.834 246 K CB 2.797 35.331 32.500 0.056 0.000 1.365 246 K HN 0.770 nan 8.250 nan 0.000 0.437 247 G N -0.394 108.528 108.800 0.203 0.000 2.484 247 G HA2 0.002 3.971 3.960 0.016 0.000 0.685 247 G HA3 0.002 3.971 3.960 0.016 0.000 0.685 247 G C 0.476 175.427 174.900 0.086 0.000 1.294 247 G CA -0.441 44.742 45.100 0.140 0.000 0.879 247 G HN 0.702 nan 8.290 nan 0.000 0.646 248 G N -0.213 108.585 108.800 -0.004 0.000 2.462 248 G HA2 -0.070 3.900 3.960 0.016 0.000 0.220 248 G HA3 -0.070 3.900 3.960 0.016 0.000 0.220 248 G C 1.855 176.671 174.900 -0.140 0.000 1.121 248 G CA 1.993 47.065 45.100 -0.046 0.000 0.758 248 G HN 0.587 nan 8.290 nan 0.000 0.559 249 M N 0.061 119.476 119.600 -0.308 0.000 2.213 249 M HA 0.101 4.590 4.480 0.016 0.000 0.263 249 M C 2.023 177.982 176.300 -0.569 0.000 1.062 249 M CA 0.591 55.505 55.300 -0.642 0.000 1.105 249 M CB -1.120 30.794 32.600 -1.145 0.000 1.385 249 M HN 0.312 nan 8.290 nan 0.000 0.417 250 F N -0.482 119.383 119.950 -0.141 0.000 2.771 250 F HA -0.053 4.484 4.527 0.017 0.000 0.299 250 F C 2.209 177.970 175.800 -0.065 0.000 1.177 250 F CA 0.404 58.380 58.000 -0.039 0.000 1.450 250 F CB -0.392 38.535 39.000 -0.122 0.000 1.114 250 F HN 0.131 nan 8.300 nan 0.000 0.587 251 R N -0.495 120.035 120.500 0.051 0.000 2.236 251 R HA -0.007 4.342 4.340 0.016 0.000 0.208 251 R C 1.056 177.390 176.300 0.056 0.000 1.036 251 R CA 0.281 56.402 56.100 0.035 0.000 1.001 251 R CB -0.053 30.251 30.300 0.006 0.000 0.896 251 R HN 0.028 nan 8.270 nan 0.000 0.464 252 S N 1.091 116.829 115.700 0.064 0.000 2.448 252 S HA 0.077 4.556 4.470 0.016 0.000 0.279 252 S C 0.845 175.576 174.600 0.220 0.000 1.195 252 S CA -0.785 57.485 58.200 0.116 0.000 1.051 252 S CB 0.566 63.828 63.200 0.104 0.000 0.948 252 S HN 0.174 nan 8.310 nan 0.000 0.493 253 N N 5.222 124.030 118.700 0.180 0.000 2.084 253 N HA -0.086 4.663 4.740 0.016 0.000 0.190 253 N C 1.576 177.216 175.510 0.216 0.000 1.030 253 N CA 1.576 54.747 53.050 0.201 0.000 0.849 253 N CB -0.356 38.207 38.487 0.128 0.000 1.012 253 N HN 0.687 nan 8.380 nan 0.000 0.423 254 I N -0.055 120.631 120.570 0.194 0.000 2.394 254 I HA -0.256 3.923 4.170 0.016 0.000 0.251 254 I C 2.239 178.550 176.117 0.323 0.000 1.136 254 I CA 0.777 62.184 61.300 0.179 0.000 1.425 254 I CB -0.231 37.887 38.000 0.198 0.000 1.079 254 I HN 0.069 nan 8.210 nan 0.000 0.425 255 Y N 0.935 121.388 120.300 0.255 0.000 2.163 255 Y HA -0.317 4.244 4.550 0.017 0.000 0.288 255 Y C 2.811 178.929 175.900 0.363 0.000 1.136 255 Y CA 1.958 60.230 58.100 0.287 0.000 1.147 255 Y CB -0.526 38.013 38.460 0.132 0.000 0.987 255 Y HN 0.172 nan 8.280 nan 0.000 0.509 256 H N -0.347 118.988 119.070 0.443 0.000 2.353 256 H HA -0.184 4.382 4.556 0.016 0.000 0.300 256 H C 2.086 177.587 175.328 0.288 0.000 1.090 256 H CA 1.654 57.968 56.048 0.444 0.000 1.327 256 H CB 0.173 30.166 29.762 0.384 0.000 1.383 256 H HN 0.203 nan 8.280 nan 0.000 0.508 257 K N 0.481 120.933 120.400 0.086 0.000 2.057 257 K HA -0.120 4.210 4.320 0.016 0.000 0.207 257 K C 2.061 178.613 176.600 -0.081 0.000 1.049 257 K CA 1.345 57.571 56.287 -0.103 0.000 0.931 257 K CB -0.617 31.782 32.500 -0.167 0.000 0.714 257 K HN 0.141 nan 8.250 nan 0.000 0.440 258 F N -0.441 119.525 119.950 0.026 0.000 2.171 258 F HA -0.049 4.507 4.527 0.048 0.000 0.300 258 F C 2.022 177.817 175.800 -0.009 0.000 1.090 258 F CA 1.060 59.055 58.000 -0.008 0.000 1.293 258 F CB -0.621 38.346 39.000 -0.055 0.000 1.013 258 F HN 0.015 nan 8.300 nan 0.000 0.486 259 F N 0.928 120.905 119.950 0.046 0.000 2.075 259 F HA -0.267 4.273 4.527 0.022 0.000 0.297 259 F C 2.813 178.665 175.800 0.087 0.000 1.113 259 F CA 2.162 60.180 58.000 0.030 0.000 1.218 259 F CB -0.670 38.405 39.000 0.125 0.000 0.984 259 F HN 0.022 nan 8.300 nan 0.000 0.472 260 T N -1.361 113.339 114.554 0.243 0.000 2.904 260 T HA -0.148 4.211 4.350 0.016 0.000 0.267 260 T C 2.075 176.810 174.700 0.058 0.000 1.059 260 T CA 1.341 63.503 62.100 0.104 0.000 1.137 260 T CB -0.886 67.921 68.868 -0.103 0.000 0.879 260 T HN 0.329 nan 8.240 nan 0.000 0.467 261 L N -0.821 120.429 121.223 0.044 0.000 2.083 261 L HA 0.002 4.351 4.340 0.016 0.000 0.209 261 L C 2.613 179.513 176.870 0.049 0.000 1.083 261 L CA 1.602 56.458 54.840 0.026 0.000 0.752 261 L CB -0.638 41.433 42.059 0.019 0.000 0.899 261 L HN 0.225 nan 8.230 nan 0.000 0.433 262 Y N 0.586 120.863 120.300 -0.038 0.000 2.163 262 Y HA -0.226 4.325 4.550 0.003 0.000 0.288 262 Y C 2.352 178.204 175.900 -0.079 0.000 1.136 262 Y CA 1.480 59.531 58.100 -0.082 0.000 1.147 262 Y CB -0.119 38.232 38.460 -0.182 0.000 0.987 262 Y HN -0.016 nan 8.280 nan 0.000 0.509 263 L N -0.189 121.133 121.223 0.165 0.000 2.046 263 L HA -0.227 4.123 4.340 0.016 0.000 0.208 263 L C 2.317 179.199 176.870 0.019 0.000 1.077 263 L CA 1.826 56.735 54.840 0.114 0.000 0.747 263 L CB -0.634 41.517 42.059 0.153 0.000 0.896 263 L HN 0.268 nan 8.230 nan 0.000 0.432 264 E N 0.276 120.479 120.200 0.005 0.000 2.085 264 E HA -0.261 4.099 4.350 0.016 0.000 0.194 264 E C 2.163 178.729 176.600 -0.056 0.000 0.994 264 E CA 1.228 57.615 56.400 -0.023 0.000 0.801 264 E CB -0.135 29.552 29.700 -0.022 0.000 0.743 264 E HN 0.300 nan 8.360 nan 0.000 0.453 265 K N 1.182 121.524 120.400 -0.097 0.000 2.280 265 K HA -0.172 4.158 4.320 0.016 0.000 0.202 265 K C 0.895 177.407 176.600 -0.148 0.000 1.047 265 K CA 1.171 57.379 56.287 -0.133 0.000 0.942 265 K CB 0.216 32.602 32.500 -0.189 0.000 0.739 265 K HN 0.032 nan 8.250 nan 0.000 0.457 266 E N 0.147 120.258 120.200 -0.148 0.000 2.444 266 E HA 0.074 4.433 4.350 0.016 0.000 0.191 266 E C 0.450 177.020 176.600 -0.050 0.000 1.041 266 E CA 0.487 56.821 56.400 -0.109 0.000 0.883 266 E CB 0.350 29.990 29.700 -0.100 0.000 1.024 266 E HN 0.560 nan 8.360 nan 0.000 0.470 267 G N 1.857 110.630 108.800 -0.044 0.000 2.176 267 G HA2 -0.232 3.737 3.960 0.016 0.000 0.252 267 G HA3 -0.232 3.737 3.960 0.016 0.000 0.252 267 G C 0.149 175.041 174.900 -0.013 0.000 1.024 267 G CA -0.003 45.081 45.100 -0.027 0.000 0.755 267 G HN 0.172 nan 8.290 nan 0.000 0.507 268 I N 0.569 121.138 120.570 -0.002 0.000 2.404 268 I HA 0.504 4.683 4.170 0.016 0.000 0.293 268 I C 0.853 176.974 176.117 0.006 0.000 0.992 268 I CA -1.484 59.823 61.300 0.012 0.000 1.149 268 I CB 1.487 39.515 38.000 0.046 0.000 1.315 268 I HN 0.004 nan 8.210 nan 0.000 0.446 269 I N 4.859 125.420 120.570 -0.015 0.000 2.499 269 I HA 0.348 4.528 4.170 0.016 0.000 0.296 269 I C 0.426 176.509 176.117 -0.057 0.000 0.992 269 I CA -0.158 61.122 61.300 -0.033 0.000 1.297 269 I CB 1.732 39.702 38.000 -0.051 0.000 1.410 269 I HN 0.679 nan 8.210 nan 0.000 0.507 270 S N 2.667 118.333 115.700 -0.056 0.000 2.569 270 S HA 0.682 5.162 4.470 0.016 0.000 0.280 270 S C -1.379 173.153 174.600 -0.112 0.000 1.111 270 S CA -0.917 57.229 58.200 -0.090 0.000 0.887 270 S CB 2.542 65.746 63.200 0.006 0.000 1.095 270 S HN 0.485 nan 8.310 nan 0.000 0.476 271 D N 0.674 120.962 120.400 -0.187 0.000 2.896 271 D HA 0.466 5.116 4.640 0.016 0.000 0.241 271 D C -0.759 175.519 176.300 -0.036 0.000 1.188 271 D CA -0.374 53.566 54.000 -0.101 0.000 0.879 271 D CB 1.569 42.287 40.800 -0.136 0.000 1.553 271 D HN 0.581 nan 8.370 nan 0.000 0.515 272 L N 1.452 122.658 121.223 -0.030 0.000 2.426 272 L HA 0.436 4.785 4.340 0.016 0.000 0.271 272 L C 1.451 178.338 176.870 0.028 0.000 1.169 272 L CA -0.343 54.446 54.840 -0.084 0.000 0.836 272 L CB 0.634 42.618 42.059 -0.124 0.000 1.112 272 L HN 0.424 nan 8.230 nan 0.000 0.465 273 G N 1.579 110.389 108.800 0.016 0.000 2.491 273 G HA2 0.158 4.127 3.960 0.016 0.000 0.238 273 G HA3 0.158 4.127 3.960 0.016 0.000 0.238 273 G C 0.485 175.392 174.900 0.013 0.000 1.277 273 G CA -0.317 44.806 45.100 0.038 0.000 0.851 273 G HN 0.900 nan 8.290 nan 0.000 0.573 274 K N 0.478 120.880 120.400 0.004 0.000 2.521 274 K HA 0.215 4.544 4.320 0.016 0.000 0.213 274 K C 0.586 177.176 176.600 -0.016 0.000 1.223 274 K CA -0.361 55.924 56.287 -0.002 0.000 1.013 274 K CB 0.890 33.396 32.500 0.010 0.000 1.017 274 K HN 0.375 nan 8.250 nan 0.000 0.591 275 R N 1.542 122.024 120.500 -0.030 0.000 2.873 275 R HA 0.303 4.653 4.340 0.016 0.000 0.264 275 R C -0.345 175.942 176.300 -0.021 0.000 1.026 275 R CA -0.631 55.450 56.100 -0.032 0.000 1.002 275 R CB 1.866 32.134 30.300 -0.054 0.000 1.174 275 R HN 0.187 nan 8.270 nan 0.000 0.488 276 S N 0.571 116.264 115.700 -0.011 0.000 2.601 276 S HA 0.219 4.699 4.470 0.016 0.000 0.271 276 S C -1.989 172.613 174.600 0.003 0.000 1.305 276 S CA -1.138 57.063 58.200 0.002 0.000 1.022 276 S CB 1.559 64.769 63.200 0.016 0.000 0.940 276 S HN 0.293 nan 8.310 nan 0.000 0.525 277 P HA -0.152 nan 4.420 nan 0.000 0.216 277 P C 1.716 179.025 177.300 0.015 0.000 1.153 277 P CA 1.257 64.362 63.100 0.007 0.000 0.848 277 P CB -0.039 31.665 31.700 0.006 0.000 0.787 278 E N -0.109 120.108 120.200 0.029 0.000 2.085 278 E HA -0.184 4.175 4.350 0.016 0.000 0.194 278 E C 1.948 178.576 176.600 0.047 0.000 0.994 278 E CA 1.278 57.707 56.400 0.049 0.000 0.801 278 E CB -1.371 28.374 29.700 0.076 0.000 0.743 278 E HN 0.164 nan 8.360 nan 0.000 0.453 279 I N 2.072 122.660 120.570 0.031 0.000 2.286 279 I HA -0.130 4.050 4.170 0.016 0.000 0.248 279 I C 2.516 178.603 176.117 -0.051 0.000 1.115 279 I CA 1.525 62.810 61.300 -0.025 0.000 1.392 279 I CB -1.425 36.549 38.000 -0.044 0.000 1.065 279 I HN 0.250 nan 8.210 nan 0.000 0.418 280 G N 0.075 108.870 108.800 -0.007 0.000 2.443 280 G HA2 -0.142 3.827 3.960 0.016 0.000 0.219 280 G HA3 -0.142 3.827 3.960 0.016 0.000 0.219 280 G C 1.798 176.735 174.900 0.063 0.000 1.131 280 G CA 0.763 45.887 45.100 0.039 0.000 0.775 280 G HN 0.490 nan 8.290 nan 0.000 0.547 281 A N 0.160 122.999 122.820 0.031 0.000 1.929 281 A HA 0.183 4.513 4.320 0.016 0.000 0.216 281 A C 2.533 180.150 177.584 0.056 0.000 1.176 281 A CA 1.464 53.523 52.037 0.037 0.000 0.628 281 A CB -0.375 18.643 19.000 0.031 0.000 0.816 281 A HN 0.214 nan 8.150 nan 0.000 0.444 282 V N 0.262 120.188 119.914 0.020 0.000 2.427 282 V HA -0.243 3.886 4.120 0.016 0.000 0.248 282 V C 2.361 178.424 176.094 -0.052 0.000 1.051 282 V CA 1.877 64.171 62.300 -0.009 0.000 1.048 282 V CB -0.674 31.057 31.823 -0.153 0.000 0.666 282 V HN 0.565 nan 8.190 nan 0.000 0.456 283 I N -0.427 120.088 120.570 -0.093 0.000 2.286 283 I HA -0.229 3.950 4.170 0.016 0.000 0.248 283 I C 2.374 178.578 176.117 0.144 0.000 1.115 283 I CA 1.240 62.505 61.300 -0.059 0.000 1.392 283 I CB -0.285 37.679 38.000 -0.059 0.000 1.065 283 I HN 0.321 nan 8.210 nan 0.000 0.418 284 L N 1.130 122.493 121.223 0.233 0.000 2.046 284 L HA -0.154 4.196 4.340 0.016 0.000 0.208 284 L C 2.517 179.515 176.870 0.214 0.000 1.077 284 L CA 2.166 57.186 54.840 0.300 0.000 0.747 284 L CB -0.701 41.447 42.059 0.148 0.000 0.896 284 L HN 0.171 nan 8.230 nan 0.000 0.432 285 A N -1.525 121.407 122.820 0.187 0.000 1.873 285 A HA -0.207 4.122 4.320 0.016 0.000 0.215 285 A C 2.162 179.884 177.584 0.230 0.000 1.186 285 A CA 1.570 53.719 52.037 0.188 0.000 0.616 285 A CB -1.110 18.004 19.000 0.190 0.000 0.823 285 A HN 0.506 nan 8.150 nan 0.000 0.442 286 Y N 0.714 121.037 120.300 0.038 0.000 2.114 286 Y HA -0.226 4.334 4.550 0.016 0.000 0.282 286 Y C 2.479 178.394 175.900 0.026 0.000 1.165 286 Y CA 1.734 59.846 58.100 0.020 0.000 1.148 286 Y CB -0.210 38.245 38.460 -0.008 0.000 0.972 286 Y HN 0.187 nan 8.280 nan 0.000 0.504 287 K N -0.073 120.449 120.400 0.204 0.000 2.063 287 K HA -0.236 4.094 4.320 0.016 0.000 0.208 287 K C 2.073 178.739 176.600 0.110 0.000 1.048 287 K CA 1.714 58.078 56.287 0.130 0.000 0.928 287 K CB -0.306 32.274 32.500 0.134 0.000 0.713 287 K HN 0.304 nan 8.250 nan 0.000 0.442 288 E N 0.622 120.895 120.200 0.121 0.000 2.072 288 E HA -0.114 4.245 4.350 0.016 0.000 0.190 288 E C 1.718 178.350 176.600 0.054 0.000 0.982 288 E CA 1.039 57.494 56.400 0.093 0.000 0.803 288 E CB 0.187 29.946 29.700 0.098 0.000 0.755 288 E HN 0.150 nan 8.360 nan 0.000 0.453 289 V N -3.837 116.097 119.914 0.034 0.000 3.590 289 V HA 0.447 4.577 4.120 0.016 0.000 0.265 289 V C 1.402 177.474 176.094 -0.037 0.000 1.239 289 V CA 0.601 62.896 62.300 -0.008 0.000 1.117 289 V CB 0.055 31.860 31.823 -0.030 0.000 0.818 289 V HN 0.307 nan 8.190 nan 0.000 0.451 290 G N -0.419 108.362 108.800 -0.033 0.000 2.134 290 G HA2 -0.218 3.752 3.960 0.016 0.000 0.209 290 G HA3 -0.218 3.752 3.960 0.016 0.000 0.209 290 G C 0.071 174.911 174.900 -0.100 0.000 0.993 290 G CA -0.138 44.936 45.100 -0.043 0.000 0.669 290 G HN 0.657 nan 8.290 nan 0.000 0.519 291 c N 0.938 119.405 118.600 -0.222 0.000 2.527 291 c HA 0.507 5.086 4.570 0.016 0.000 0.396 291 c C 0.804 174.816 174.090 -0.130 0.000 1.289 291 c CA -0.408 55.674 56.329 -0.411 0.000 2.047 291 c CB 0.863 42.669 42.510 -1.172 0.000 2.568 291 c HN 0.578 nan 8.230 nan 0.000 0.573 292 D N 1.944 122.338 120.400 -0.010 0.000 2.363 292 D HA 0.089 4.738 4.640 0.016 0.000 0.263 292 D C 0.998 177.465 176.300 0.279 0.000 1.258 292 D CA 0.018 54.088 54.000 0.118 0.000 0.907 292 D CB 0.313 41.151 40.800 0.064 0.000 1.107 292 D HN 0.494 nan 8.370 nan 0.000 0.495 293 I N 3.311 124.027 120.570 0.243 0.000 2.423 293 I HA -0.254 3.925 4.170 0.016 0.000 0.254 293 I C 2.238 178.367 176.117 0.021 0.000 1.151 293 I CA 0.863 62.226 61.300 0.105 0.000 1.421 293 I CB -0.097 37.906 38.000 0.005 0.000 1.079 293 I HN 0.445 nan 8.210 nan 0.000 0.431 294 K N 0.948 121.375 120.400 0.045 0.000 2.148 294 K HA -0.150 4.180 4.320 0.016 0.000 0.204 294 K C 1.954 178.574 176.600 0.032 0.000 1.050 294 K CA 1.130 57.430 56.287 0.022 0.000 0.942 294 K CB 0.023 32.538 32.500 0.024 0.000 0.724 294 K HN 0.311 nan 8.250 nan 0.000 0.446 295 K N 0.254 120.699 120.400 0.075 0.000 2.288 295 K HA -0.095 4.235 4.320 0.016 0.000 0.201 295 K C 1.836 178.477 176.600 0.068 0.000 1.048 295 K CA 0.503 56.842 56.287 0.088 0.000 0.956 295 K CB 0.083 32.662 32.500 0.130 0.000 0.746 295 K HN 0.022 nan 8.250 nan 0.000 0.461 296 L N 0.608 121.833 121.223 0.004 0.000 2.130 296 L HA 0.172 4.521 4.340 0.016 0.000 0.200 296 L C 0.796 177.578 176.870 -0.147 0.000 1.075 296 L CA 1.341 56.081 54.840 -0.166 0.000 0.768 296 L CB 0.291 42.046 42.059 -0.507 0.000 0.933 296 L HN -0.032 nan 8.230 nan 0.000 0.451 297 I N 0.000 120.498 120.570 -0.120 0.000 2.984 297 I HA 0.000 4.179 4.170 0.016 0.000 0.288 297 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 297 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494