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 1q6o_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI ELTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 L N 2.316 123.558 121.223 0.031 0.000 2.453 3 L HA 0.297 4.636 4.340 -0.001 0.000 0.272 3 L C -2.086 174.681 176.870 -0.172 0.000 1.182 3 L CA -1.360 53.463 54.840 -0.028 0.000 0.858 3 L CB 0.256 42.337 42.059 0.038 0.000 1.120 3 L HN 0.439 nan 8.230 nan 0.000 0.474 4 P HA -0.006 nan 4.420 nan 0.000 0.261 4 P C -0.234 176.943 177.300 -0.205 0.000 1.173 4 P CA 0.558 63.402 63.100 -0.427 0.000 0.760 4 P CB 0.449 31.725 31.700 -0.707 0.000 0.783 5 M N 2.262 121.735 119.600 -0.212 0.000 2.197 5 M HA 0.277 4.756 4.480 -0.001 0.000 0.305 5 M C 0.149 176.390 176.300 -0.098 0.000 1.162 5 M CA -0.431 54.784 55.300 -0.141 0.000 1.099 5 M CB 0.320 32.813 32.600 -0.179 0.000 1.430 5 M HN 0.172 nan 8.290 nan 0.000 0.481 6 L N 1.582 122.762 121.223 -0.072 0.000 2.333 6 L HA 0.396 4.735 4.340 -0.001 0.000 0.280 6 L C -0.857 175.945 176.870 -0.112 0.000 1.004 6 L CA 0.008 54.808 54.840 -0.066 0.000 0.820 6 L CB 1.646 43.675 42.059 -0.049 0.000 1.247 6 L HN 0.664 nan 8.230 nan 0.000 0.416 7 Q N 3.480 123.207 119.800 -0.121 0.000 2.333 7 Q HA 0.570 4.909 4.340 -0.001 0.000 0.267 7 Q C -1.793 174.117 176.000 -0.149 0.000 1.012 7 Q CA -0.687 55.039 55.803 -0.129 0.000 0.824 7 Q CB 2.339 31.021 28.738 -0.094 0.000 1.290 7 Q HN 0.614 nan 8.270 nan 0.000 0.449 8 V N 3.264 123.088 119.914 -0.150 0.000 2.439 8 V HA 0.742 4.861 4.120 -0.001 0.000 0.282 8 V C -0.714 175.309 176.094 -0.118 0.000 1.039 8 V CA -0.233 61.980 62.300 -0.145 0.000 0.913 8 V CB 1.118 32.856 31.823 -0.142 0.000 0.983 8 V HN 0.887 nan 8.190 nan 0.000 0.460 9 A N 7.480 130.238 122.820 -0.104 0.000 2.269 9 A HA 0.634 4.953 4.320 -0.001 0.000 0.302 9 A C -0.266 177.273 177.584 -0.075 0.000 1.266 9 A CA -0.487 51.498 52.037 -0.086 0.000 0.894 9 A CB 0.148 19.101 19.000 -0.078 0.000 1.147 9 A HN 0.903 nan 8.150 nan 0.000 0.537 10 L N 3.425 124.605 121.223 -0.073 0.000 2.389 10 L HA 0.203 4.542 4.340 -0.001 0.000 0.265 10 L C -0.425 176.406 176.870 -0.064 0.000 1.167 10 L CA -0.279 54.523 54.840 -0.064 0.000 1.045 10 L CB 0.107 42.130 42.059 -0.061 0.000 1.351 10 L HN 0.577 nan 8.230 nan 0.000 0.419 11 D N 2.333 122.699 120.400 -0.055 0.000 2.741 11 D HA 0.173 4.812 4.640 -0.001 0.000 0.233 11 D C -0.128 176.144 176.300 -0.046 0.000 1.160 11 D CA 0.198 54.168 54.000 -0.049 0.000 1.003 11 D CB 0.309 41.087 40.800 -0.038 0.000 1.064 11 D HN 0.454 nan 8.370 nan 0.000 0.503 12 N N 0.410 119.075 118.700 -0.058 0.000 2.335 12 N HA 0.168 4.908 4.740 -0.001 0.000 0.304 12 N C 0.930 176.400 175.510 -0.068 0.000 1.135 12 N CA -0.470 52.542 53.050 -0.063 0.000 0.817 12 N CB 2.101 40.538 38.487 -0.083 0.000 1.294 12 N HN 0.105 nan 8.380 nan 0.000 0.497 13 Q N -0.341 119.422 119.800 -0.062 0.000 2.398 13 Q HA 0.045 4.385 4.340 -0.001 0.000 0.204 13 Q C 0.193 176.150 176.000 -0.072 0.000 0.932 13 Q CA 0.704 56.472 55.803 -0.058 0.000 0.916 13 Q CB 0.423 29.135 28.738 -0.044 0.000 1.024 13 Q HN 0.704 nan 8.270 nan 0.000 0.504 14 T N -3.911 110.588 114.554 -0.093 0.000 2.896 14 T HA 0.335 4.684 4.350 -0.001 0.000 0.297 14 T C 0.746 175.328 174.700 -0.196 0.000 1.108 14 T CA -0.829 61.201 62.100 -0.116 0.000 1.004 14 T CB 1.308 70.122 68.868 -0.089 0.000 1.159 14 T HN -0.249 nan 8.240 nan 0.000 0.499 15 M N 1.812 121.258 119.600 -0.257 0.000 2.159 15 M HA -0.040 4.439 4.480 -0.001 0.000 0.263 15 M C 2.047 177.915 176.300 -0.720 0.000 1.063 15 M CA 1.690 56.664 55.300 -0.542 0.000 1.110 15 M CB -1.415 30.887 32.600 -0.496 0.000 1.374 15 M HN 0.918 nan 8.290 nan 0.000 0.411 16 D N -1.059 119.146 120.400 -0.325 0.000 2.144 16 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 16 D C 1.975 178.216 176.300 -0.098 0.000 0.984 16 D CA 1.667 55.588 54.000 -0.132 0.000 0.834 16 D CB -0.485 40.310 40.800 -0.009 0.000 0.955 16 D HN 0.317 nan 8.370 nan 0.000 0.465 17 S N 0.546 116.174 115.700 -0.120 0.000 2.368 17 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 17 S C 2.251 176.802 174.600 -0.082 0.000 1.030 17 S CA 1.535 59.691 58.200 -0.074 0.000 0.999 17 S CB -0.436 62.722 63.200 -0.070 0.000 0.844 17 S HN 0.429 nan 8.310 nan 0.000 0.459 18 A N 0.363 123.081 122.820 -0.169 0.000 1.908 18 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 18 A C 1.952 179.541 177.584 0.008 0.000 1.181 18 A CA 1.685 53.645 52.037 -0.130 0.000 0.627 18 A CB -1.087 17.783 19.000 -0.215 0.000 0.818 18 A HN 0.686 nan 8.150 nan 0.000 0.445 19 Y N 0.317 120.632 120.300 0.025 0.000 2.352 19 Y HA -0.091 4.459 4.550 -0.001 0.000 0.292 19 Y C 2.253 178.173 175.900 0.033 0.000 1.136 19 Y CA 0.750 58.878 58.100 0.047 0.000 1.227 19 Y CB -0.871 37.614 38.460 0.042 0.000 0.991 19 Y HN 0.485 nan 8.280 nan 0.000 0.545 20 E N -0.723 119.566 120.200 0.149 0.000 2.160 20 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 20 E C 1.884 178.522 176.600 0.064 0.000 0.991 20 E CA 1.768 58.220 56.400 0.087 0.000 0.810 20 E CB -0.128 29.600 29.700 0.048 0.000 0.742 20 E HN 0.399 nan 8.360 nan 0.000 0.466 21 T N -0.022 114.564 114.554 0.054 0.000 2.814 21 T HA -0.118 4.232 4.350 -0.001 0.000 0.254 21 T C 2.238 176.952 174.700 0.024 0.000 1.037 21 T CA 1.680 63.795 62.100 0.025 0.000 1.143 21 T CB -0.395 68.472 68.868 -0.002 0.000 0.866 21 T HN 0.382 nan 8.240 nan 0.000 0.431 22 T N 2.239 116.832 114.554 0.065 0.000 2.833 22 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 22 T C 2.001 176.720 174.700 0.032 0.000 1.054 22 T CA 1.151 63.255 62.100 0.007 0.000 1.135 22 T CB -0.447 68.480 68.868 0.098 0.000 0.869 22 T HN 0.574 nan 8.240 nan 0.000 0.466 23 R N 1.163 121.730 120.500 0.112 0.000 2.152 23 R HA 0.103 4.443 4.340 -0.001 0.000 0.232 23 R C 2.229 178.556 176.300 0.046 0.000 1.117 23 R CA 1.210 57.368 56.100 0.097 0.000 0.981 23 R CB -0.788 29.563 30.300 0.085 0.000 0.870 23 R HN 0.395 nan 8.270 nan 0.000 0.451 24 L N 0.525 121.763 121.223 0.024 0.000 2.168 24 L HA 0.093 4.433 4.340 -0.001 0.000 0.203 24 L C 1.644 178.504 176.870 -0.016 0.000 1.078 24 L CA 0.519 55.363 54.840 0.008 0.000 0.780 24 L CB -0.077 41.988 42.059 0.009 0.000 0.939 24 L HN 0.307 nan 8.230 nan 0.000 0.451 25 I N -4.120 116.420 120.570 -0.049 0.000 4.081 25 I HA 0.382 4.552 4.170 -0.001 0.000 0.333 25 I C 1.916 177.949 176.117 -0.139 0.000 1.413 25 I CA -0.178 61.078 61.300 -0.074 0.000 1.110 25 I CB -0.631 37.328 38.000 -0.068 0.000 1.082 25 I HN -0.097 nan 8.210 nan 0.000 0.402 26 A N 1.018 123.707 122.820 -0.218 0.000 1.940 26 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 26 A C 1.896 179.350 177.584 -0.218 0.000 1.176 26 A CA 1.747 53.546 52.037 -0.396 0.000 0.631 26 A CB -0.456 18.058 19.000 -0.810 0.000 0.814 26 A HN 0.456 nan 8.150 nan 0.000 0.446 27 E N -0.144 120.001 120.200 -0.092 0.000 2.465 27 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 27 E C 0.581 177.166 176.600 -0.026 0.000 1.053 27 E CA 0.135 56.524 56.400 -0.018 0.000 0.869 27 E CB 0.180 29.899 29.700 0.032 0.000 0.977 27 E HN 0.634 nan 8.360 nan 0.000 0.483 28 E N 0.177 120.346 120.200 -0.052 0.000 2.498 28 E HA 0.074 4.423 4.350 -0.001 0.000 0.203 28 E C 0.933 177.504 176.600 -0.049 0.000 1.013 28 E CA 0.017 56.396 56.400 -0.035 0.000 0.927 28 E CB 1.112 30.796 29.700 -0.027 0.000 1.012 28 E HN 0.087 nan 8.360 nan 0.000 0.482 29 V N -2.399 117.465 119.914 -0.084 0.000 3.141 29 V HA 0.433 4.553 4.120 -0.001 0.000 0.312 29 V C 0.316 176.341 176.094 -0.114 0.000 1.157 29 V CA -0.813 61.426 62.300 -0.102 0.000 1.041 29 V CB 2.324 34.065 31.823 -0.135 0.000 1.071 29 V HN -0.276 nan 8.190 nan 0.000 0.441 30 D N 0.617 120.944 120.400 -0.121 0.000 2.262 30 D HA 0.293 4.932 4.640 -0.001 0.000 0.212 30 D C 0.303 176.484 176.300 -0.198 0.000 0.964 30 D CA 1.383 55.301 54.000 -0.136 0.000 0.875 30 D CB 0.836 41.565 40.800 -0.118 0.000 0.996 30 D HN 0.539 nan 8.370 nan 0.000 0.497 31 I N 1.136 121.581 120.570 -0.209 0.000 2.498 31 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 31 I C -0.581 175.406 176.117 -0.216 0.000 1.032 31 I CA -0.600 60.545 61.300 -0.258 0.000 1.073 31 I CB 2.981 40.826 38.000 -0.259 0.000 1.251 31 I HN -0.309 nan 8.210 nan 0.000 0.426 32 I N 5.303 125.739 120.570 -0.224 0.000 2.330 32 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 32 I C 0.062 176.094 176.117 -0.142 0.000 1.001 32 I CA -0.353 60.839 61.300 -0.180 0.000 1.193 32 I CB 1.226 39.115 38.000 -0.184 0.000 1.345 32 I HN 0.625 nan 8.210 nan 0.000 0.461 33 E N 6.812 126.942 120.200 -0.116 0.000 2.174 33 E HA 0.303 4.652 4.350 -0.001 0.000 0.282 33 E C -1.121 175.431 176.600 -0.081 0.000 0.992 33 E CA -0.693 55.651 56.400 -0.093 0.000 0.803 33 E CB 1.570 31.220 29.700 -0.084 0.000 1.090 33 E HN 0.358 nan 8.360 nan 0.000 0.396 34 V N 5.109 124.976 119.914 -0.078 0.000 2.381 34 V HA 0.202 4.321 4.120 -0.001 0.000 0.257 34 V C 1.034 177.080 176.094 -0.080 0.000 1.057 34 V CA 0.098 62.353 62.300 -0.074 0.000 1.013 34 V CB 0.326 32.104 31.823 -0.076 0.000 1.069 34 V HN 0.760 nan 8.190 nan 0.000 0.484 35 G N 3.736 112.490 108.800 -0.077 0.000 2.636 35 G HA2 0.226 4.186 3.960 -0.001 0.000 0.246 35 G HA3 0.226 4.186 3.960 -0.001 0.000 0.246 35 G C 1.065 175.920 174.900 -0.076 0.000 1.216 35 G CA 0.168 45.221 45.100 -0.078 0.000 0.854 35 G HN 0.657 nan 8.290 nan 0.000 0.572 36 T N 1.331 115.839 114.554 -0.077 0.000 2.720 36 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 36 T C 2.337 177.002 174.700 -0.059 0.000 1.037 36 T CA 1.575 63.634 62.100 -0.069 0.000 1.144 36 T CB -0.185 68.644 68.868 -0.066 0.000 0.864 36 T HN 0.481 nan 8.240 nan 0.000 0.444 37 I N 0.356 120.894 120.570 -0.053 0.000 2.546 37 I HA 0.026 4.195 4.170 -0.001 0.000 0.255 37 I C 2.290 178.375 176.117 -0.054 0.000 1.163 37 I CA 0.917 62.189 61.300 -0.047 0.000 1.457 37 I CB -1.302 36.674 38.000 -0.040 0.000 1.092 37 I HN 0.180 nan 8.210 nan 0.000 0.434 38 L N 1.380 122.565 121.223 -0.063 0.000 2.109 38 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 38 L C 2.591 179.419 176.870 -0.069 0.000 1.086 38 L CA 1.637 56.434 54.840 -0.071 0.000 0.760 38 L CB -0.637 41.374 42.059 -0.081 0.000 0.910 38 L HN 0.221 nan 8.230 nan 0.000 0.437 39 C N -1.656 117.603 119.300 -0.068 0.000 2.413 39 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 39 C C 2.696 177.651 174.990 -0.058 0.000 1.248 39 C CA 1.056 60.034 59.018 -0.068 0.000 1.742 39 C CB -0.832 26.864 27.740 -0.074 0.000 2.017 39 C HN 0.455 nan 8.230 nan 0.000 0.481 40 V N 0.836 120.718 119.914 -0.052 0.000 2.591 40 V HA 0.022 4.142 4.120 -0.001 0.000 0.249 40 V C 2.557 178.626 176.094 -0.042 0.000 1.053 40 V CA 2.093 64.366 62.300 -0.044 0.000 1.068 40 V CB -1.267 30.533 31.823 -0.039 0.000 0.689 40 V HN 0.646 nan 8.190 nan 0.000 0.462 41 G N -0.570 108.202 108.800 -0.046 0.000 2.394 41 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.214 41 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.214 41 G C 1.442 176.314 174.900 -0.047 0.000 1.176 41 G CA 0.581 45.654 45.100 -0.046 0.000 0.786 41 G HN 0.486 nan 8.290 nan 0.000 0.533 42 E N -0.223 119.945 120.200 -0.054 0.000 2.465 42 E HA 0.264 4.613 4.350 -0.001 0.000 0.209 42 E C 1.410 177.983 176.600 -0.045 0.000 0.951 42 E CA 0.555 56.924 56.400 -0.052 0.000 0.997 42 E CB 1.100 30.760 29.700 -0.066 0.000 1.025 42 E HN 0.419 nan 8.360 nan 0.000 0.500 43 G N 1.018 109.790 108.800 -0.048 0.000 2.741 43 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.222 43 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.222 43 G C 0.667 175.536 174.900 -0.052 0.000 1.364 43 G CA -0.141 44.931 45.100 -0.047 0.000 0.866 43 G HN 0.141 nan 8.290 nan 0.000 0.555 44 V N 1.605 121.487 119.914 -0.053 0.000 3.078 44 V HA -0.084 4.036 4.120 -0.001 0.000 0.265 44 V C 2.928 178.992 176.094 -0.051 0.000 1.122 44 V CA 2.864 65.126 62.300 -0.063 0.000 1.141 44 V CB -0.763 31.017 31.823 -0.071 0.000 0.735 44 V HN 0.882 nan 8.190 nan 0.000 0.498 45 R N 0.793 121.271 120.500 -0.037 0.000 2.170 45 R HA -0.122 4.218 4.340 -0.001 0.000 0.242 45 R C 2.075 178.364 176.300 -0.018 0.000 1.145 45 R CA 1.802 57.888 56.100 -0.023 0.000 0.984 45 R CB -0.919 29.372 30.300 -0.015 0.000 0.869 45 R HN 0.431 nan 8.270 nan 0.000 0.455 46 A N 1.333 124.133 122.820 -0.032 0.000 1.902 46 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 46 A C 2.387 179.961 177.584 -0.016 0.000 1.181 46 A CA 1.653 53.673 52.037 -0.029 0.000 0.623 46 A CB -0.517 18.449 19.000 -0.057 0.000 0.818 46 A HN 0.194 nan 8.150 nan 0.000 0.443 47 V N -0.046 119.842 119.914 -0.043 0.000 2.295 47 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 47 V C 2.638 178.713 176.094 -0.033 0.000 1.049 47 V CA 2.308 64.576 62.300 -0.053 0.000 1.024 47 V CB -0.838 30.926 31.823 -0.099 0.000 0.648 47 V HN 0.679 nan 8.190 nan 0.000 0.447 48 R N 0.091 120.573 120.500 -0.030 0.000 2.083 48 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 48 R C 2.056 178.352 176.300 -0.007 0.000 1.137 48 R CA 2.271 58.360 56.100 -0.019 0.000 0.951 48 R CB -0.373 29.917 30.300 -0.016 0.000 0.851 48 R HN 0.502 nan 8.270 nan 0.000 0.434 49 D N 0.323 120.732 120.400 0.015 0.000 2.117 49 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 49 D C 1.965 178.282 176.300 0.028 0.000 0.982 49 D CA 1.063 55.084 54.000 0.035 0.000 0.828 49 D CB -0.121 40.746 40.800 0.111 0.000 0.967 49 D HN 0.251 nan 8.370 nan 0.000 0.464 50 L N 0.166 121.437 121.223 0.080 0.000 2.093 50 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 50 L C 2.249 179.149 176.870 0.049 0.000 1.085 50 L CA 0.910 55.823 54.840 0.122 0.000 0.755 50 L CB -0.162 42.000 42.059 0.171 0.000 0.904 50 L HN -0.061 nan 8.230 nan 0.000 0.435 51 K N 0.460 120.865 120.400 0.008 0.000 2.148 51 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 51 K C 1.975 178.550 176.600 -0.042 0.000 1.050 51 K CA 1.341 57.620 56.287 -0.012 0.000 0.942 51 K CB -0.214 32.274 32.500 -0.020 0.000 0.724 51 K HN 0.227 nan 8.250 nan 0.000 0.446 52 A N 0.291 123.072 122.820 -0.064 0.000 1.969 52 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 52 A C 2.092 179.571 177.584 -0.175 0.000 1.169 52 A CA 1.267 53.251 52.037 -0.088 0.000 0.635 52 A CB -0.519 18.436 19.000 -0.075 0.000 0.810 52 A HN 0.303 nan 8.150 nan 0.000 0.445 53 L N -2.392 118.637 121.223 -0.323 0.000 2.109 53 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 53 L C 0.386 176.833 176.870 -0.706 0.000 1.086 53 L CA 0.810 55.248 54.840 -0.669 0.000 0.760 53 L CB -0.116 41.250 42.059 -1.156 0.000 0.910 53 L HN 0.502 nan 8.230 nan 0.000 0.437 54 Y N -1.460 118.817 120.300 -0.039 0.000 2.473 54 Y HA 0.265 4.815 4.550 -0.001 0.000 0.345 54 Y C -1.725 174.080 175.900 -0.159 0.000 0.932 54 Y CA -2.673 55.365 58.100 -0.103 0.000 1.124 54 Y CB -0.320 38.026 38.460 -0.190 0.000 1.162 54 Y HN -0.020 nan 8.280 nan 0.000 0.629 55 P HA -0.165 nan 4.420 nan 0.000 0.226 55 P C 1.036 178.368 177.300 0.053 0.000 1.153 55 P CA 1.592 64.722 63.100 0.050 0.000 0.777 55 P CB 0.137 31.875 31.700 0.064 0.000 0.794 56 H N -1.770 117.313 119.070 0.021 0.000 2.551 56 H HA 0.234 4.789 4.556 -0.001 0.000 0.266 56 H C 0.364 175.682 175.328 -0.017 0.000 0.977 56 H CA 0.181 56.231 56.048 0.004 0.000 1.163 56 H CB -0.167 29.601 29.762 0.009 0.000 1.381 56 H HN -0.032 nan 8.280 nan 0.000 0.581 57 K N 1.427 121.559 120.400 -0.447 0.000 2.098 57 K HA 0.359 4.678 4.320 -0.001 0.000 0.258 57 K C 0.236 176.679 176.600 -0.263 0.000 0.973 57 K CA -0.997 55.075 56.287 -0.358 0.000 0.898 57 K CB 2.073 34.329 32.500 -0.407 0.000 1.057 57 K HN 0.076 nan 8.250 nan 0.000 0.447 58 I N 1.897 122.279 120.570 -0.314 0.000 2.598 58 I HA -0.014 4.156 4.170 -0.001 0.000 0.284 58 I C 0.007 175.890 176.117 -0.390 0.000 1.140 58 I CA -0.247 60.787 61.300 -0.443 0.000 1.420 58 I CB 0.445 38.012 38.000 -0.720 0.000 1.387 58 I HN -0.030 nan 8.210 nan 0.000 0.553 59 V N 7.731 127.450 119.914 -0.325 0.000 2.384 59 V HA 0.333 4.452 4.120 -0.001 0.000 0.287 59 V C -0.148 175.814 176.094 -0.221 0.000 1.020 59 V CA -0.659 61.507 62.300 -0.224 0.000 0.850 59 V CB 1.828 33.572 31.823 -0.131 0.000 0.987 59 V HN 0.441 nan 8.190 nan 0.000 0.436 60 L N 5.304 126.427 121.223 -0.166 0.000 2.307 60 L HA 0.819 5.158 4.340 -0.001 0.000 0.284 60 L C 0.070 176.892 176.870 -0.080 0.000 1.023 60 L CA -0.301 54.502 54.840 -0.062 0.000 0.810 60 L CB 1.463 43.538 42.059 0.027 0.000 1.231 60 L HN 0.727 nan 8.230 nan 0.000 0.423 61 A N 3.665 126.425 122.820 -0.101 0.000 2.260 61 A HA 0.274 4.593 4.320 -0.001 0.000 0.312 61 A C -0.149 177.372 177.584 -0.106 0.000 1.321 61 A CA -0.542 51.420 52.037 -0.126 0.000 0.928 61 A CB -0.032 18.854 19.000 -0.190 0.000 1.158 61 A HN 0.703 nan 8.150 nan 0.000 0.542 62 D N 3.400 123.743 120.400 -0.095 0.000 2.688 62 D HA 0.383 5.022 4.640 -0.001 0.000 0.228 62 D C 1.165 177.405 176.300 -0.101 0.000 1.116 62 D CA 0.582 54.523 54.000 -0.098 0.000 1.023 62 D CB 0.238 40.975 40.800 -0.104 0.000 1.100 62 D HN 0.485 nan 8.370 nan 0.000 0.487 63 A N 2.212 124.968 122.820 -0.105 0.000 2.072 63 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 63 A C 1.139 178.671 177.584 -0.087 0.000 1.156 63 A CA 0.143 52.122 52.037 -0.097 0.000 0.701 63 A CB -0.201 18.733 19.000 -0.109 0.000 0.816 63 A HN 0.507 nan 8.150 nan 0.000 0.458 64 K N -0.489 119.853 120.400 -0.097 0.000 3.257 64 K HA -0.165 4.154 4.320 -0.001 0.000 0.270 64 K C -0.770 175.784 176.600 -0.077 0.000 0.984 64 K CA 0.480 56.710 56.287 -0.094 0.000 0.739 64 K CB -1.716 30.735 32.500 -0.082 0.000 1.351 64 K HN 0.622 nan 8.250 nan 0.000 0.463 65 I N 0.398 120.921 120.570 -0.077 0.000 2.752 65 I HA -0.137 4.032 4.170 -0.001 0.000 0.289 65 I C 1.548 177.637 176.117 -0.048 0.000 1.197 65 I CA 0.705 61.971 61.300 -0.057 0.000 1.432 65 I CB 0.885 38.854 38.000 -0.051 0.000 1.359 65 I HN 0.454 nan 8.210 nan 0.000 0.571 66 A N 4.145 126.947 122.820 -0.030 0.000 2.192 66 A HA 0.216 4.536 4.320 -0.001 0.000 0.208 66 A C 0.248 177.831 177.584 -0.002 0.000 1.220 66 A CA 0.403 52.430 52.037 -0.016 0.000 0.900 66 A CB 0.238 19.230 19.000 -0.013 0.000 0.937 66 A HN 0.736 nan 8.150 nan 0.000 0.487 67 D N -3.926 116.473 120.400 -0.002 0.000 2.725 67 D HA 0.452 5.092 4.640 -0.001 0.000 0.292 67 D C -0.327 175.977 176.300 0.005 0.000 1.288 67 D CA 0.548 54.552 54.000 0.007 0.000 0.784 67 D CB 0.960 41.766 40.800 0.009 0.000 1.308 67 D HN 1.071 nan 8.370 nan 0.000 0.429 68 A N 0.232 123.059 122.820 0.012 0.000 2.667 68 A HA -0.029 4.290 4.320 -0.001 0.000 0.298 68 A C 1.478 179.071 177.584 0.016 0.000 1.483 68 A CA 1.970 54.015 52.037 0.013 0.000 0.738 68 A CB -2.174 16.831 19.000 0.008 0.000 1.067 68 A HN 0.955 nan 8.150 nan 0.000 0.451 69 G N -0.126 108.687 108.800 0.022 0.000 2.440 69 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 69 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 69 G C 1.349 176.275 174.900 0.044 0.000 1.154 69 G CA 1.479 46.596 45.100 0.028 0.000 0.767 69 G HN 0.931 nan 8.290 nan 0.000 0.552 70 K N 0.053 120.482 120.400 0.048 0.000 2.057 70 K HA 0.030 4.350 4.320 -0.001 0.000 0.206 70 K C 2.478 179.115 176.600 0.061 0.000 1.050 70 K CA 0.935 57.260 56.287 0.064 0.000 0.935 70 K CB -0.248 32.286 32.500 0.057 0.000 0.715 70 K HN 0.374 nan 8.250 nan 0.000 0.439 71 I N 1.072 121.667 120.570 0.041 0.000 2.163 71 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 71 I C 2.278 178.405 176.117 0.018 0.000 1.081 71 I CA 1.137 62.455 61.300 0.031 0.000 1.353 71 I CB -0.167 37.845 38.000 0.019 0.000 1.054 71 I HN 0.173 nan 8.210 nan 0.000 0.407 72 L N -0.255 120.972 121.223 0.006 0.000 2.093 72 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 72 L C 2.750 179.600 176.870 -0.033 0.000 1.085 72 L CA 1.323 56.151 54.840 -0.021 0.000 0.755 72 L CB -0.487 41.555 42.059 -0.029 0.000 0.904 72 L HN 0.272 nan 8.230 nan 0.000 0.435 73 S N 0.031 115.740 115.700 0.015 0.000 2.368 73 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 73 S C 2.194 176.853 174.600 0.098 0.000 1.030 73 S CA 1.321 59.559 58.200 0.063 0.000 0.999 73 S CB -0.163 63.153 63.200 0.194 0.000 0.844 73 S HN 0.326 nan 8.310 nan 0.000 0.459 74 R N -0.002 120.553 120.500 0.091 0.000 2.081 74 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 74 R C 2.462 178.735 176.300 -0.046 0.000 1.131 74 R CA 1.871 58.005 56.100 0.058 0.000 0.960 74 R CB -0.320 30.045 30.300 0.108 0.000 0.856 74 R HN 0.488 nan 8.270 nan 0.000 0.436 75 M N -0.537 119.035 119.600 -0.046 0.000 2.108 75 M HA -0.244 4.236 4.480 -0.001 0.000 0.261 75 M C 2.504 178.718 176.300 -0.142 0.000 1.066 75 M CA 1.568 56.825 55.300 -0.072 0.000 1.107 75 M CB -0.212 32.354 32.600 -0.057 0.000 1.356 75 M HN 0.321 nan 8.290 nan 0.000 0.406 76 C N -0.560 118.608 119.300 -0.219 0.000 2.446 76 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 76 C C 2.488 177.206 174.990 -0.454 0.000 1.275 76 C CA 0.450 59.258 59.018 -0.349 0.000 1.727 76 C CB -1.059 26.398 27.740 -0.471 0.000 2.010 76 C HN 0.434 nan 8.230 nan 0.000 0.486 77 F N 1.295 121.016 119.950 -0.381 0.000 2.259 77 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 77 F C 2.373 177.735 175.800 -0.729 0.000 1.088 77 F CA 1.283 58.863 58.000 -0.699 0.000 1.358 77 F CB -0.810 37.455 39.000 -1.225 0.000 1.040 77 F HN 0.327 nan 8.300 nan 0.000 0.505 78 E N -0.160 119.821 120.200 -0.365 0.000 2.204 78 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 78 E C 2.024 178.604 176.600 -0.033 0.000 0.990 78 E CA 0.827 57.179 56.400 -0.081 0.000 0.821 78 E CB -0.226 29.482 29.700 0.014 0.000 0.750 78 E HN 0.321 nan 8.360 nan 0.000 0.477 79 A N 0.697 123.464 122.820 -0.089 0.000 2.259 79 A HA 0.003 4.322 4.320 -0.001 0.000 0.208 79 A C 0.168 177.719 177.584 -0.056 0.000 1.201 79 A CA 0.412 52.410 52.037 -0.065 0.000 0.824 79 A CB -0.459 18.490 19.000 -0.085 0.000 0.838 79 A HN 0.412 nan 8.150 nan 0.000 0.485 80 N N -2.666 116.008 118.700 -0.043 0.000 2.937 80 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 80 N C 0.198 175.698 175.510 -0.017 0.000 1.069 80 N CA 0.121 53.179 53.050 0.012 0.000 0.822 80 N CB -1.783 36.720 38.487 0.025 0.000 1.122 80 N HN 0.709 nan 8.380 nan 0.000 0.554 81 A N 0.261 123.014 122.820 -0.112 0.000 2.507 81 A HA 0.097 4.416 4.320 -0.001 0.000 0.235 81 A C 1.022 178.623 177.584 0.029 0.000 1.070 81 A CA 0.576 52.517 52.037 -0.160 0.000 0.768 81 A CB 0.324 19.064 19.000 -0.432 0.000 1.011 81 A HN 0.270 nan 8.150 nan 0.000 0.502 82 D N -0.207 120.201 120.400 0.013 0.000 2.259 82 D HA 0.042 4.681 4.640 -0.001 0.000 0.216 82 D C -0.384 176.190 176.300 0.458 0.000 0.961 82 D CA 1.007 55.092 54.000 0.142 0.000 0.878 82 D CB 0.165 40.848 40.800 -0.196 0.000 1.009 82 D HN 0.616 nan 8.370 nan 0.000 0.490 83 W N 0.821 122.156 121.300 0.059 0.000 2.936 83 W HA 0.580 5.239 4.660 -0.002 0.000 0.338 83 W C -0.411 176.031 176.519 -0.128 0.000 1.121 83 W CA -1.060 56.312 57.345 0.046 0.000 1.209 83 W CB 0.776 30.242 29.460 0.009 0.000 1.420 83 W HN -0.438 nan 8.180 nan 0.000 0.516 84 V N 2.042 122.024 119.914 0.114 0.000 2.962 84 V HA 0.757 4.877 4.120 -0.001 0.000 0.313 84 V C -0.478 175.592 176.094 -0.041 0.000 1.099 84 V CA -0.739 61.520 62.300 -0.069 0.000 0.971 84 V CB 2.325 34.014 31.823 -0.223 0.000 1.028 84 V HN 0.566 nan 8.190 nan 0.000 0.430 85 T N 2.388 116.890 114.554 -0.086 0.000 2.867 85 T HA 0.791 5.140 4.350 -0.001 0.000 0.282 85 T C -0.814 173.808 174.700 -0.129 0.000 1.000 85 T CA -0.626 61.401 62.100 -0.122 0.000 1.042 85 T CB 1.536 70.323 68.868 -0.134 0.000 0.973 85 T HN 0.587 nan 8.240 nan 0.000 0.465 86 V N 3.935 123.747 119.914 -0.171 0.000 2.540 86 V HA 0.438 4.557 4.120 -0.001 0.000 0.302 86 V C 0.231 176.191 176.094 -0.223 0.000 1.035 86 V CA -1.126 61.074 62.300 -0.167 0.000 0.873 86 V CB 1.643 33.366 31.823 -0.165 0.000 0.992 86 V HN 1.016 nan 8.190 nan 0.000 0.428 87 I N 4.631 125.105 120.570 -0.160 0.000 2.696 87 I HA 0.050 4.220 4.170 -0.001 0.000 0.284 87 I C 1.770 177.785 176.117 -0.169 0.000 1.129 87 I CA -0.128 61.078 61.300 -0.157 0.000 1.410 87 I CB 1.122 39.072 38.000 -0.084 0.000 1.399 87 I HN 1.044 nan 8.210 nan 0.000 0.579 88 C N 4.067 123.250 119.300 -0.195 0.000 2.419 88 C HA -0.133 4.326 4.460 -0.001 0.000 0.281 88 C C 2.702 177.797 174.990 0.175 0.000 1.336 88 C CA 0.421 59.366 59.018 -0.122 0.000 1.770 88 C CB -2.394 25.282 27.740 -0.107 0.000 1.929 88 C HN 0.951 nan 8.230 nan 0.000 0.509 89 C N 1.646 121.010 119.300 0.106 0.000 2.522 89 C HA 0.562 5.022 4.460 -0.001 0.000 0.271 89 C C 1.704 176.758 174.990 0.107 0.000 1.425 89 C CA -0.659 58.435 59.018 0.127 0.000 1.751 89 C CB -2.234 25.556 27.740 0.083 0.000 1.775 89 C HN 0.779 nan 8.230 nan 0.000 0.557 90 A N 1.488 124.355 122.820 0.080 0.000 2.520 90 A HA 0.287 4.607 4.320 -0.001 0.000 0.235 90 A C 0.122 177.770 177.584 0.106 0.000 1.065 90 A CA 0.283 52.359 52.037 0.065 0.000 0.764 90 A CB -0.162 18.854 19.000 0.027 0.000 1.002 90 A HN 0.693 nan 8.150 nan 0.000 0.502 91 D N 0.500 120.948 120.400 0.079 0.000 2.506 91 D HA 0.005 4.645 4.640 -0.001 0.000 0.234 91 D C 1.095 177.460 176.300 0.108 0.000 1.143 91 D CA 0.175 54.225 54.000 0.083 0.000 0.871 91 D CB 0.268 41.102 40.800 0.057 0.000 1.190 91 D HN 0.398 nan 8.370 nan 0.000 0.459 92 I N 3.272 123.914 120.570 0.120 0.000 2.335 92 I HA -0.246 3.923 4.170 -0.001 0.000 0.251 92 I C 1.491 177.673 176.117 0.109 0.000 1.129 92 I CA 1.384 62.772 61.300 0.148 0.000 1.402 92 I CB -0.364 37.709 38.000 0.122 0.000 1.069 92 I HN 0.483 nan 8.210 nan 0.000 0.424 93 N N -0.303 118.443 118.700 0.077 0.000 2.309 93 N HA -0.126 4.613 4.740 -0.001 0.000 0.182 93 N C 1.683 177.226 175.510 0.054 0.000 1.018 93 N CA 1.703 54.789 53.050 0.060 0.000 0.876 93 N CB -0.348 38.167 38.487 0.046 0.000 0.972 93 N HN 0.424 nan 8.380 nan 0.000 0.434 94 T N 1.247 115.834 114.554 0.054 0.000 2.737 94 T HA -0.045 4.304 4.350 -0.001 0.000 0.265 94 T C 2.109 176.831 174.700 0.037 0.000 1.038 94 T CA 1.302 63.426 62.100 0.041 0.000 1.144 94 T CB -0.261 68.627 68.868 0.032 0.000 0.866 94 T HN 0.311 nan 8.240 nan 0.000 0.434 95 A N 1.831 124.679 122.820 0.047 0.000 1.908 95 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 95 A C 2.257 179.870 177.584 0.048 0.000 1.181 95 A CA 1.714 53.770 52.037 0.031 0.000 0.627 95 A CB -0.467 18.563 19.000 0.050 0.000 0.818 95 A HN 0.469 nan 8.150 nan 0.000 0.445 96 K N -0.915 119.525 120.400 0.067 0.000 2.057 96 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 96 K C 2.149 178.778 176.600 0.048 0.000 1.049 96 K CA 1.068 57.390 56.287 0.059 0.000 0.931 96 K CB -0.438 32.098 32.500 0.060 0.000 0.714 96 K HN 0.469 nan 8.250 nan 0.000 0.440 97 G N 1.136 109.965 108.800 0.048 0.000 2.418 97 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 97 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 97 G C 1.628 176.564 174.900 0.059 0.000 1.158 97 G CA 0.915 46.044 45.100 0.048 0.000 0.771 97 G HN 0.346 nan 8.290 nan 0.000 0.545 98 A N 0.405 123.262 122.820 0.061 0.000 1.902 98 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 98 A C 2.349 179.991 177.584 0.097 0.000 1.181 98 A CA 1.657 53.749 52.037 0.092 0.000 0.623 98 A CB -0.444 18.597 19.000 0.069 0.000 0.818 98 A HN 0.424 nan 8.150 nan 0.000 0.443 99 L N 0.164 121.422 121.223 0.058 0.000 2.093 99 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 99 L C 1.896 178.774 176.870 0.014 0.000 1.085 99 L CA 2.652 57.513 54.840 0.035 0.000 0.755 99 L CB -0.617 41.458 42.059 0.028 0.000 0.904 99 L HN 0.483 nan 8.230 nan 0.000 0.435 100 D N -1.403 119.012 120.400 0.025 0.000 2.117 100 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 100 D C 2.115 178.423 176.300 0.012 0.000 0.987 100 D CA 1.395 55.404 54.000 0.015 0.000 0.829 100 D CB 0.099 40.914 40.800 0.024 0.000 0.961 100 D HN 0.204 nan 8.370 nan 0.000 0.460 101 V N 0.639 120.578 119.914 0.043 0.000 2.358 101 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 101 V C 2.552 178.608 176.094 -0.064 0.000 1.047 101 V CA 1.659 64.008 62.300 0.082 0.000 1.035 101 V CB -0.929 30.993 31.823 0.165 0.000 0.658 101 V HN 0.322 nan 8.190 nan 0.000 0.452 102 A N -0.064 122.610 122.820 -0.244 0.000 1.917 102 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 102 A C 2.278 179.653 177.584 -0.348 0.000 1.182 102 A CA 2.279 53.903 52.037 -0.688 0.000 0.633 102 A CB -0.493 18.359 19.000 -0.246 0.000 0.819 102 A HN 0.566 nan 8.150 nan 0.000 0.448 103 K N -0.392 119.921 120.400 -0.145 0.000 2.097 103 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 103 K C 1.871 178.413 176.600 -0.096 0.000 1.049 103 K CA 1.475 57.710 56.287 -0.086 0.000 0.933 103 K CB -0.176 32.294 32.500 -0.049 0.000 0.717 103 K HN 0.645 nan 8.250 nan 0.000 0.442 104 E N -0.204 119.933 120.200 -0.104 0.000 2.160 104 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 104 E C 0.996 177.382 176.600 -0.356 0.000 0.991 104 E CA 1.006 57.281 56.400 -0.208 0.000 0.810 104 E CB -0.027 29.528 29.700 -0.241 0.000 0.742 104 E HN 0.285 nan 8.360 nan 0.000 0.466 105 F N 0.376 120.192 119.950 -0.224 0.000 2.664 105 F HA 0.192 4.718 4.527 -0.001 0.000 0.303 105 F C 0.301 176.030 175.800 -0.118 0.000 1.092 105 F CA -0.281 57.615 58.000 -0.173 0.000 1.305 105 F CB 0.232 39.084 39.000 -0.247 0.000 1.054 105 F HN -0.158 nan 8.300 nan 0.000 0.565 106 N N 0.661 119.363 118.700 0.003 0.000 2.735 106 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 106 N C 0.368 175.931 175.510 0.088 0.000 1.083 106 N CA 0.851 53.921 53.050 0.032 0.000 0.703 106 N CB -1.271 37.242 38.487 0.044 0.000 1.005 106 N HN 0.503 nan 8.380 nan 0.000 0.550 107 G N -1.035 107.782 108.800 0.028 0.000 2.828 107 G HA2 0.601 4.561 3.960 -0.001 0.000 0.244 107 G HA3 0.601 4.561 3.960 -0.001 0.000 0.244 107 G C -0.808 174.195 174.900 0.172 0.000 1.365 107 G CA 0.072 45.282 45.100 0.185 0.000 1.041 107 G HN 0.159 nan 8.290 nan 0.000 0.560 108 D N -2.572 118.033 120.400 0.342 0.000 2.599 108 D HA 0.539 5.178 4.640 -0.001 0.000 0.252 108 D C -1.118 175.268 176.300 0.144 0.000 1.232 108 D CA -0.247 53.822 54.000 0.115 0.000 0.819 108 D CB 2.282 43.002 40.800 -0.133 0.000 1.401 108 D HN 0.249 nan 8.370 nan 0.000 0.429 109 V N 1.717 121.625 119.914 -0.010 0.000 2.628 109 V HA 0.521 4.640 4.120 -0.001 0.000 0.306 109 V C -0.434 175.555 176.094 -0.174 0.000 1.045 109 V CA -0.662 61.617 62.300 -0.034 0.000 0.905 109 V CB 1.789 33.607 31.823 -0.008 0.000 0.997 109 V HN 0.449 nan 8.190 nan 0.000 0.436 110 Q N 3.489 123.170 119.800 -0.199 0.000 2.342 110 Q HA 0.598 4.937 4.340 -0.001 0.000 0.267 110 Q C -1.271 174.528 176.000 -0.335 0.000 1.038 110 Q CA -0.885 54.752 55.803 -0.278 0.000 0.832 110 Q CB 2.808 31.390 28.738 -0.259 0.000 1.323 110 Q HN 0.476 nan 8.270 nan 0.000 0.448 111 I N 2.247 122.520 120.570 -0.496 0.000 2.342 111 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 111 I C 0.259 176.026 176.117 -0.585 0.000 1.010 111 I CA -0.391 60.492 61.300 -0.694 0.000 1.308 111 I CB 0.932 38.155 38.000 -1.295 0.000 1.400 111 I HN 0.705 nan 8.210 nan 0.000 0.488 112 E N 7.663 127.595 120.200 -0.448 0.000 2.152 112 E HA 0.313 4.662 4.350 -0.001 0.000 0.285 112 E C -1.246 175.140 176.600 -0.357 0.000 1.043 112 E CA -0.240 55.966 56.400 -0.324 0.000 0.839 112 E CB 0.508 30.079 29.700 -0.215 0.000 1.069 112 E HN 0.454 nan 8.360 nan 0.000 0.399 113 L N 4.701 125.708 121.223 -0.359 0.000 2.276 113 L HA 0.540 4.880 4.340 -0.001 0.000 0.286 113 L C 0.325 177.113 176.870 -0.136 0.000 1.061 113 L CA -0.412 54.179 54.840 -0.416 0.000 0.807 113 L CB 1.365 43.049 42.059 -0.625 0.000 1.177 113 L HN 0.641 nan 8.230 nan 0.000 0.429 114 T N 1.428 115.996 114.554 0.024 0.000 2.775 114 T HA 0.615 4.964 4.350 -0.001 0.000 0.320 114 T C -0.206 174.604 174.700 0.184 0.000 1.597 114 T CA 0.469 62.617 62.100 0.080 0.000 1.022 114 T CB 1.394 70.274 68.868 0.019 0.000 1.485 114 T HN 1.101 nan 8.240 nan 0.000 0.494 115 G N 0.358 109.204 108.800 0.077 0.000 2.598 115 G HA2 0.119 4.078 3.960 -0.001 0.000 0.244 115 G HA3 0.119 4.078 3.960 -0.001 0.000 0.244 115 G C 0.298 175.205 174.900 0.012 0.000 1.302 115 G CA 0.190 45.318 45.100 0.047 0.000 0.903 115 G HN 2.190 nan 8.290 nan 0.000 0.575 116 Y N 0.822 121.112 120.300 -0.017 0.000 2.928 116 Y HA 0.514 5.063 4.550 -0.001 0.000 0.390 116 Y C 1.319 177.150 175.900 -0.115 0.000 1.101 116 Y CA -0.175 57.851 58.100 -0.124 0.000 1.777 116 Y CB -0.855 37.550 38.460 -0.091 0.000 1.720 116 Y HN 1.141 nan 8.280 nan 0.000 0.484 117 W N 1.980 123.235 121.300 -0.075 0.000 2.123 117 W HA 0.429 5.088 4.660 -0.001 0.000 0.351 117 W C 0.018 176.413 176.519 -0.208 0.000 1.292 117 W CA 0.644 57.941 57.345 -0.080 0.000 1.263 117 W CB 0.189 29.675 29.460 0.043 0.000 1.165 117 W HN 0.598 nan 8.180 nan 0.000 0.590 118 T N -1.740 112.794 114.554 -0.034 0.000 2.930 118 T HA 0.330 4.679 4.350 -0.001 0.000 0.290 118 T C 0.279 174.914 174.700 -0.108 0.000 1.052 118 T CA -0.759 61.206 62.100 -0.226 0.000 1.017 118 T CB 1.504 70.321 68.868 -0.084 0.000 1.137 118 T HN 0.569 nan 8.240 nan 0.000 0.511 119 W N 0.132 121.469 121.300 0.061 0.000 2.402 119 W HA 0.100 4.759 4.660 -0.001 0.000 0.286 119 W C 2.955 179.492 176.519 0.030 0.000 1.221 119 W CA 1.098 58.518 57.345 0.126 0.000 1.257 119 W CB -0.491 29.020 29.460 0.084 0.000 1.120 119 W HN 1.021 nan 8.180 nan 0.000 0.551 120 E N 0.811 121.112 120.200 0.168 0.000 2.077 120 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 120 E C 1.580 178.120 176.600 -0.099 0.000 0.989 120 E CA 1.765 58.193 56.400 0.046 0.000 0.800 120 E CB -0.961 28.755 29.700 0.026 0.000 0.746 120 E HN 0.574 nan 8.360 nan 0.000 0.452 121 Q N -0.473 119.198 119.800 -0.215 0.000 2.084 121 Q HA -0.002 4.338 4.340 -0.001 0.000 0.202 121 Q C 2.655 177.971 176.000 -1.141 0.000 0.978 121 Q CA 1.419 56.875 55.803 -0.579 0.000 0.844 121 Q CB -0.243 28.181 28.738 -0.523 0.000 0.898 121 Q HN 0.596 nan 8.270 nan 0.000 0.426 122 A N 0.738 123.100 122.820 -0.764 0.000 1.908 122 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 122 A C 2.061 179.685 177.584 0.067 0.000 1.181 122 A CA 1.770 53.594 52.037 -0.355 0.000 0.627 122 A CB -0.562 18.635 19.000 0.327 0.000 0.818 122 A HN 0.267 nan 8.150 nan 0.000 0.445 123 Q N -0.183 119.644 119.800 0.045 0.000 2.124 123 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 123 Q C 2.124 178.124 176.000 0.001 0.000 0.977 123 Q CA 2.100 57.935 55.803 0.054 0.000 0.850 123 Q CB -0.433 28.334 28.738 0.049 0.000 0.901 123 Q HN 0.757 nan 8.270 nan 0.000 0.429 124 Q N -1.304 118.429 119.800 -0.112 0.000 2.096 124 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 124 Q C 1.671 177.706 176.000 0.059 0.000 0.982 124 Q CA 1.507 57.262 55.803 -0.079 0.000 0.850 124 Q CB -0.245 28.395 28.738 -0.164 0.000 0.901 124 Q HN 0.534 nan 8.270 nan 0.000 0.422 125 W N 0.788 122.178 121.300 0.150 0.000 2.358 125 W HA -0.089 4.571 4.660 -0.001 0.000 0.303 125 W C 2.107 178.732 176.519 0.176 0.000 1.208 125 W CA 0.494 57.941 57.345 0.170 0.000 1.274 125 W CB -0.744 28.840 29.460 0.207 0.000 1.138 125 W HN 0.166 nan 8.180 nan 0.000 0.515 126 R N 0.577 121.284 120.500 0.344 0.000 2.081 126 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 126 R C 1.463 177.789 176.300 0.045 0.000 1.131 126 R CA 1.503 57.633 56.100 0.049 0.000 0.960 126 R CB -1.202 29.001 30.300 -0.161 0.000 0.856 126 R HN 0.179 nan 8.270 nan 0.000 0.436 127 D N 0.504 120.938 120.400 0.057 0.000 2.178 127 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 127 D C 1.513 177.845 176.300 0.054 0.000 0.980 127 D CA 1.295 55.317 54.000 0.037 0.000 0.842 127 D CB -0.095 40.722 40.800 0.029 0.000 0.948 127 D HN 0.208 nan 8.370 nan 0.000 0.472 128 A N -0.309 122.570 122.820 0.097 0.000 2.206 128 A HA 0.356 4.676 4.320 -0.001 0.000 0.211 128 A C 1.774 179.406 177.584 0.080 0.000 1.158 128 A CA 1.206 53.302 52.037 0.098 0.000 0.761 128 A CB -0.155 18.932 19.000 0.145 0.000 0.801 128 A HN 0.265 nan 8.150 nan 0.000 0.473 129 G N -1.092 107.752 108.800 0.073 0.000 2.131 129 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.223 129 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.223 129 G C -0.031 174.903 174.900 0.057 0.000 0.990 129 G CA -0.007 45.119 45.100 0.043 0.000 0.671 129 G HN 0.287 nan 8.290 nan 0.000 0.521 130 I N 1.348 121.993 120.570 0.125 0.000 2.533 130 I HA 0.394 4.564 4.170 -0.001 0.000 0.284 130 I C 1.544 177.779 176.117 0.197 0.000 1.109 130 I CA 1.168 62.557 61.300 0.147 0.000 1.412 130 I CB 0.908 39.036 38.000 0.212 0.000 1.396 130 I HN 0.167 nan 8.210 nan 0.000 0.543 131 G N 6.123 114.985 108.800 0.103 0.000 3.228 131 G HA2 0.167 4.127 3.960 -0.001 0.000 0.245 131 G HA3 0.167 4.127 3.960 -0.001 0.000 0.245 131 G C 0.391 175.359 174.900 0.113 0.000 1.051 131 G CA -0.061 45.093 45.100 0.090 0.000 0.809 131 G HN 0.594 nan 8.290 nan 0.000 0.531 132 Q N 0.242 120.066 119.800 0.040 0.000 2.331 132 Q HA 0.542 4.881 4.340 -0.001 0.000 0.272 132 Q C -1.226 174.613 176.000 -0.267 0.000 1.062 132 Q CA -0.832 54.892 55.803 -0.132 0.000 0.806 132 Q CB 3.341 31.895 28.738 -0.308 0.000 1.312 132 Q HN 0.150 nan 8.270 nan 0.000 0.431 133 V N -1.486 118.229 119.914 -0.331 0.000 2.962 133 V HA 0.749 4.868 4.120 -0.001 0.000 0.313 133 V C -0.709 175.224 176.094 -0.268 0.000 1.099 133 V CA -0.835 61.183 62.300 -0.469 0.000 0.971 133 V CB 2.097 33.480 31.823 -0.732 0.000 1.028 133 V HN 0.481 nan 8.190 nan 0.000 0.430 134 V N 3.401 123.157 119.914 -0.264 0.000 2.313 134 V HA 0.326 4.445 4.120 -0.001 0.000 0.278 134 V C -0.806 175.261 176.094 -0.045 0.000 1.017 134 V CA -0.372 61.852 62.300 -0.126 0.000 0.823 134 V CB 0.901 32.638 31.823 -0.144 0.000 1.010 134 V HN 0.897 nan 8.190 nan 0.000 0.443 135 Y N 5.300 125.592 120.300 -0.014 0.000 2.504 135 Y HA 0.317 4.867 4.550 -0.001 0.000 0.351 135 Y C 0.367 176.439 175.900 0.287 0.000 0.988 135 Y CA 0.031 58.206 58.100 0.125 0.000 1.239 135 Y CB 0.101 38.673 38.460 0.187 0.000 1.128 135 Y HN 0.717 nan 8.280 nan 0.000 0.525 136 H N 7.023 126.040 119.070 -0.087 0.000 2.587 136 H HA 0.335 4.890 4.556 -0.001 0.000 0.325 136 H C -0.630 174.636 175.328 -0.104 0.000 1.012 136 H CA -1.157 54.900 56.048 0.015 0.000 1.213 136 H CB 0.729 30.461 29.762 -0.049 0.000 1.431 136 H HN 0.698 nan 8.280 nan 0.000 0.492 137 R N 4.333 124.667 120.500 -0.277 0.000 2.288 137 R HA 0.033 4.373 4.340 -0.001 0.000 0.330 137 R C -0.235 175.629 176.300 -0.728 0.000 1.069 137 R CA -0.146 55.596 56.100 -0.596 0.000 0.941 137 R CB 0.488 30.226 30.300 -0.938 0.000 0.998 137 R HN 0.580 nan 8.270 nan 0.000 0.452 138 S N 3.220 118.499 115.700 -0.701 0.000 2.558 138 S HA -0.077 4.392 4.470 -0.001 0.000 0.293 138 S C 1.404 175.850 174.600 -0.256 0.000 1.292 138 S CA -0.021 57.855 58.200 -0.540 0.000 1.063 138 S CB 0.774 63.799 63.200 -0.292 0.000 0.831 138 S HN 0.857 nan 8.310 nan 0.000 0.499 139 R N 2.969 123.416 120.500 -0.090 0.000 2.091 139 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 139 R C 1.068 177.346 176.300 -0.037 0.000 1.136 139 R CA 2.242 58.335 56.100 -0.010 0.000 0.959 139 R CB -0.343 29.989 30.300 0.053 0.000 0.856 139 R HN 0.749 nan 8.270 nan 0.000 0.437 140 D N 0.130 120.503 120.400 -0.046 0.000 2.144 140 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 140 D C 1.728 177.991 176.300 -0.062 0.000 0.978 140 D CA 1.339 55.313 54.000 -0.043 0.000 0.833 140 D CB -0.168 40.611 40.800 -0.035 0.000 0.961 140 D HN 0.416 nan 8.370 nan 0.000 0.470 141 A N 1.060 123.821 122.820 -0.098 0.000 1.873 141 A HA -0.231 4.088 4.320 -0.001 0.000 0.215 141 A C 2.161 179.682 177.584 -0.105 0.000 1.186 141 A CA 1.710 53.681 52.037 -0.110 0.000 0.616 141 A CB -0.749 18.158 19.000 -0.156 0.000 0.823 141 A HN 0.225 nan 8.150 nan 0.000 0.442 142 Q N -0.337 119.391 119.800 -0.119 0.000 2.077 142 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 142 Q C 2.116 178.091 176.000 -0.043 0.000 0.989 142 Q CA 2.001 57.751 55.803 -0.088 0.000 0.853 142 Q CB -0.378 28.320 28.738 -0.067 0.000 0.907 142 Q HN 0.590 nan 8.270 nan 0.000 0.418 143 A N 0.355 123.156 122.820 -0.032 0.000 2.019 143 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 143 A C 2.008 179.581 177.584 -0.019 0.000 1.164 143 A CA 1.383 53.411 52.037 -0.016 0.000 0.644 143 A CB -0.537 18.457 19.000 -0.011 0.000 0.805 143 A HN 0.520 nan 8.150 nan 0.000 0.449 144 A N -1.778 121.024 122.820 -0.030 0.000 2.302 144 A HA 0.440 4.759 4.320 -0.001 0.000 0.219 144 A C 1.599 179.167 177.584 -0.028 0.000 1.243 144 A CA 1.041 53.062 52.037 -0.028 0.000 0.856 144 A CB -0.929 18.050 19.000 -0.035 0.000 0.893 144 A HN 1.800 nan 8.150 nan 0.000 0.491 145 G N -1.683 107.100 108.800 -0.027 0.000 2.159 145 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.227 145 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.227 145 G C 0.159 175.040 174.900 -0.031 0.000 0.986 145 G CA -0.009 45.078 45.100 -0.020 0.000 0.651 145 G HN 0.724 nan 8.290 nan 0.000 0.523 146 V N 1.624 121.503 119.914 -0.059 0.000 2.446 146 V HA 0.537 4.656 4.120 -0.001 0.000 0.276 146 V C 1.036 177.068 176.094 -0.103 0.000 1.030 146 V CA 0.437 62.687 62.300 -0.084 0.000 1.033 146 V CB 0.755 32.504 31.823 -0.124 0.000 0.993 146 V HN 1.026 nan 8.190 nan 0.000 0.477 147 A N 5.456 128.244 122.820 -0.053 0.000 2.282 147 A HA 0.646 4.965 4.320 -0.001 0.000 0.319 147 A C -0.610 176.975 177.584 0.002 0.000 1.121 147 A CA -0.705 51.329 52.037 -0.004 0.000 0.836 147 A CB 0.447 19.484 19.000 0.062 0.000 1.146 147 A HN 0.816 nan 8.150 nan 0.000 0.494 148 W N 0.496 121.864 121.300 0.112 0.000 2.181 148 W HA 0.443 5.104 4.660 0.000 0.000 0.335 148 W C 0.884 177.445 176.519 0.069 0.000 1.310 148 W CA 1.681 59.111 57.345 0.141 0.000 1.226 148 W CB 0.825 30.393 29.460 0.179 0.000 1.155 148 W HN 1.033 nan 8.180 nan 0.000 0.565 149 G N -0.226 108.782 108.800 0.346 0.000 2.570 149 G HA2 0.377 4.337 3.960 -0.001 0.000 0.310 149 G HA3 0.377 4.337 3.960 -0.001 0.000 0.310 149 G C 0.299 175.293 174.900 0.156 0.000 1.266 149 G CA 0.076 45.284 45.100 0.180 0.000 0.825 149 G HN 0.415 nan 8.290 nan 0.000 0.483 150 E N -0.748 119.516 120.200 0.105 0.000 2.051 150 E HA 0.103 4.452 4.350 -0.001 0.000 0.192 150 E C 2.656 179.327 176.600 0.119 0.000 0.991 150 E CA 2.564 59.016 56.400 0.086 0.000 0.799 150 E CB -0.826 28.911 29.700 0.061 0.000 0.748 150 E HN 1.523 nan 8.360 nan 0.000 0.449 151 A N 1.400 124.303 122.820 0.138 0.000 1.972 151 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 151 A C 2.021 179.746 177.584 0.235 0.000 1.169 151 A CA 1.768 53.904 52.037 0.166 0.000 0.635 151 A CB -0.291 18.798 19.000 0.148 0.000 0.810 151 A HN 0.491 nan 8.150 nan 0.000 0.446 152 D N 0.208 120.775 120.400 0.279 0.000 2.097 152 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 152 D C 1.877 178.262 176.300 0.141 0.000 0.984 152 D CA 1.040 55.235 54.000 0.325 0.000 0.826 152 D CB -0.287 40.871 40.800 0.595 0.000 0.973 152 D HN 0.317 nan 8.370 nan 0.000 0.460 153 I N 1.557 122.221 120.570 0.158 0.000 2.208 153 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 153 I C 2.426 178.613 176.117 0.116 0.000 1.097 153 I CA 1.146 62.517 61.300 0.117 0.000 1.363 153 I CB -1.567 36.471 38.000 0.063 0.000 1.051 153 I HN -0.028 nan 8.210 nan 0.000 0.413 154 T N 1.355 115.986 114.554 0.129 0.000 2.684 154 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 154 T C 2.034 176.857 174.700 0.205 0.000 1.036 154 T CA 1.759 63.941 62.100 0.137 0.000 1.148 154 T CB -0.335 68.610 68.868 0.129 0.000 0.863 154 T HN 0.461 nan 8.240 nan 0.000 0.436 155 A N 0.827 123.823 122.820 0.294 0.000 1.898 155 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 155 A C 2.288 180.123 177.584 0.418 0.000 1.181 155 A CA 1.104 53.459 52.037 0.530 0.000 0.620 155 A CB -0.738 18.646 19.000 0.640 0.000 0.819 155 A HN 0.517 nan 8.150 nan 0.000 0.442 156 I N -0.482 120.146 120.570 0.097 0.000 2.226 156 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 156 I C 2.457 178.673 176.117 0.165 0.000 1.100 156 I CA 1.638 62.966 61.300 0.046 0.000 1.374 156 I CB -0.223 37.735 38.000 -0.070 0.000 1.057 156 I HN 0.277 nan 8.210 nan 0.000 0.413 157 K N 0.231 120.724 120.400 0.154 0.000 2.057 157 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 157 K C 2.273 178.958 176.600 0.141 0.000 1.049 157 K CA 1.258 57.626 56.287 0.135 0.000 0.931 157 K CB -0.203 32.358 32.500 0.102 0.000 0.714 157 K HN 0.185 nan 8.250 nan 0.000 0.440 158 R N 1.119 121.716 120.500 0.162 0.000 2.075 158 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 158 R C 2.154 178.610 176.300 0.260 0.000 1.126 158 R CA 1.058 57.214 56.100 0.094 0.000 0.963 158 R CB -0.183 30.038 30.300 -0.131 0.000 0.858 158 R HN 0.099 nan 8.270 nan 0.000 0.435 159 L N -0.086 121.425 121.223 0.481 0.000 2.046 159 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 159 L C 2.666 179.800 176.870 0.440 0.000 1.077 159 L CA 1.567 56.768 54.840 0.602 0.000 0.747 159 L CB -0.521 41.849 42.059 0.518 0.000 0.896 159 L HN 0.271 nan 8.230 nan 0.000 0.432 160 S N -0.320 115.545 115.700 0.275 0.000 2.368 160 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 160 S C 1.665 176.333 174.600 0.113 0.000 1.030 160 S CA 1.692 59.998 58.200 0.176 0.000 0.999 160 S CB -0.253 63.024 63.200 0.128 0.000 0.844 160 S HN 0.403 nan 8.310 nan 0.000 0.459 161 D N 0.946 121.406 120.400 0.100 0.000 2.218 161 D HA -0.024 4.615 4.640 -0.001 0.000 0.204 161 D C 1.754 178.063 176.300 0.015 0.000 0.976 161 D CA 0.936 54.962 54.000 0.044 0.000 0.853 161 D CB -0.303 40.513 40.800 0.025 0.000 0.939 161 D HN 0.496 nan 8.370 nan 0.000 0.481 162 M N -0.938 118.688 119.600 0.043 0.000 2.557 162 M HA 0.052 4.531 4.480 -0.001 0.000 0.259 162 M C 1.236 177.411 176.300 -0.208 0.000 1.086 162 M CA 1.029 56.301 55.300 -0.046 0.000 1.096 162 M CB 0.382 33.009 32.600 0.045 0.000 1.424 162 M HN 0.161 nan 8.290 nan 0.000 0.488 163 G N 0.009 108.722 108.800 -0.146 0.000 2.184 163 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.206 163 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.206 163 G C -0.049 174.736 174.900 -0.191 0.000 0.995 163 G CA -0.744 44.249 45.100 -0.178 0.000 0.651 163 G HN 0.371 nan 8.290 nan 0.000 0.511 164 F N 1.515 121.476 119.950 0.018 0.000 2.429 164 F HA 0.461 4.987 4.527 -0.001 0.000 0.348 164 F C 1.230 176.988 175.800 -0.069 0.000 1.109 164 F CA -0.271 57.716 58.000 -0.021 0.000 1.232 164 F CB 0.802 39.816 39.000 0.023 0.000 1.157 164 F HN -0.189 nan 8.300 nan 0.000 0.564 165 K N 2.462 122.892 120.400 0.051 0.000 2.312 165 K HA 0.369 4.689 4.320 -0.001 0.000 0.287 165 K C -0.978 175.606 176.600 -0.028 0.000 1.062 165 K CA -0.407 55.811 56.287 -0.116 0.000 0.934 165 K CB 1.110 33.309 32.500 -0.502 0.000 1.027 165 K HN 0.306 nan 8.250 nan 0.000 0.478 166 V N 3.274 123.195 119.914 0.011 0.000 2.394 166 V HA 0.150 4.269 4.120 -0.001 0.000 0.282 166 V C 0.199 176.259 176.094 -0.057 0.000 1.031 166 V CA -0.697 61.600 62.300 -0.004 0.000 0.881 166 V CB 1.559 33.400 31.823 0.030 0.000 0.982 166 V HN 0.726 nan 8.190 nan 0.000 0.451 167 T N 4.659 119.173 114.554 -0.065 0.000 2.845 167 T HA 0.534 4.883 4.350 -0.001 0.000 0.288 167 T C -0.197 174.450 174.700 -0.089 0.000 0.980 167 T CA -0.220 61.807 62.100 -0.122 0.000 1.071 167 T CB 1.478 70.299 68.868 -0.077 0.000 0.941 167 T HN 0.383 nan 8.240 nan 0.000 0.487 168 V N 3.003 122.797 119.914 -0.201 0.000 2.459 168 V HA 0.796 4.916 4.120 -0.001 0.000 0.295 168 V C 0.261 176.404 176.094 0.082 0.000 1.029 168 V CA -0.485 61.764 62.300 -0.085 0.000 0.874 168 V CB 1.865 33.400 31.823 -0.480 0.000 0.985 168 V HN 0.996 nan 8.190 nan 0.000 0.438 169 T N 2.204 116.947 114.554 0.316 0.000 2.885 169 T HA 0.718 5.068 4.350 -0.001 0.000 0.322 169 T C -0.603 174.507 174.700 0.683 0.000 1.387 169 T CA 0.202 62.527 62.100 0.374 0.000 1.041 169 T CB 1.738 70.718 68.868 0.186 0.000 1.287 169 T HN 1.657 nan 8.240 nan 0.000 0.491 170 G N 0.928 110.080 108.800 0.587 0.000 2.273 170 G HA2 0.452 4.412 3.960 -0.001 0.000 0.208 170 G HA3 0.452 4.412 3.960 -0.001 0.000 0.208 170 G C 0.739 175.905 174.900 0.443 0.000 1.779 170 G CA 0.457 45.859 45.100 0.504 0.000 1.173 170 G HN 1.920 nan 8.290 nan 0.000 0.616 171 G N 0.052 109.039 108.800 0.311 0.000 2.283 171 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.280 171 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.280 171 G C 0.674 175.787 174.900 0.354 0.000 1.029 171 G CA 0.606 45.867 45.100 0.268 0.000 0.840 171 G HN 1.400 nan 8.290 nan 0.000 0.505 172 L N -0.123 121.326 121.223 0.377 0.000 2.453 172 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 172 L C 1.017 178.095 176.870 0.347 0.000 1.182 172 L CA 0.424 55.477 54.840 0.355 0.000 0.858 172 L CB 0.787 43.012 42.059 0.277 0.000 1.120 172 L HN 0.424 nan 8.230 nan 0.000 0.474 173 A N 2.489 125.470 122.820 0.269 0.000 2.322 173 A HA 0.468 4.787 4.320 -0.001 0.000 0.327 173 A C 0.512 178.072 177.584 -0.041 0.000 1.134 173 A CA -0.681 51.462 52.037 0.176 0.000 0.831 173 A CB 1.036 20.105 19.000 0.114 0.000 1.288 173 A HN 0.635 nan 8.150 nan 0.000 0.472 174 L N 0.071 121.113 121.223 -0.302 0.000 2.043 174 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 174 L C 1.989 178.711 176.870 -0.248 0.000 1.075 174 L CA 2.323 56.854 54.840 -0.516 0.000 0.752 174 L CB -0.759 41.030 42.059 -0.450 0.000 0.891 174 L HN 0.850 nan 8.230 nan 0.000 0.432 175 E N -0.665 119.460 120.200 -0.125 0.000 2.409 175 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 175 E C 1.672 178.245 176.600 -0.044 0.000 1.024 175 E CA 0.750 57.108 56.400 -0.071 0.000 0.861 175 E CB -0.265 29.416 29.700 -0.031 0.000 0.788 175 E HN 0.510 nan 8.360 nan 0.000 0.521 176 D N -0.243 120.144 120.400 -0.022 0.000 2.289 176 D HA -0.015 4.625 4.640 -0.001 0.000 0.207 176 D C 1.786 178.091 176.300 0.009 0.000 0.966 176 D CA 0.305 54.308 54.000 0.006 0.000 0.868 176 D CB 0.080 40.919 40.800 0.066 0.000 0.943 176 D HN 0.229 nan 8.370 nan 0.000 0.514 177 L N 0.937 122.138 121.223 -0.036 0.000 2.042 177 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 177 L C -0.467 176.475 176.870 0.119 0.000 1.076 177 L CA 1.349 56.199 54.840 0.016 0.000 0.749 177 L CB -1.711 40.272 42.059 -0.126 0.000 0.893 177 L HN 0.019 nan 8.230 nan 0.000 0.432 178 P HA -0.154 nan 4.420 nan 0.000 0.221 178 P C 1.769 178.991 177.300 -0.130 0.000 1.145 178 P CA 1.127 64.177 63.100 -0.085 0.000 0.795 178 P CB 0.001 31.643 31.700 -0.097 0.000 0.775 179 L N -2.825 118.261 121.223 -0.229 0.000 2.187 179 L HA -0.137 4.202 4.340 -0.001 0.000 0.213 179 L C 1.557 178.127 176.870 -0.501 0.000 1.100 179 L CA 1.450 56.017 54.840 -0.456 0.000 0.765 179 L CB -0.863 40.744 42.059 -0.754 0.000 0.904 179 L HN -0.013 nan 8.230 nan 0.000 0.437 180 F N -0.760 119.246 119.950 0.094 0.000 2.695 180 F HA 0.178 4.704 4.527 -0.002 0.000 0.303 180 F C 1.310 177.255 175.800 0.241 0.000 1.091 180 F CA -0.505 57.639 58.000 0.241 0.000 1.300 180 F CB -0.032 39.253 39.000 0.476 0.000 1.071 180 F HN -0.149 nan 8.300 nan 0.000 0.578 181 K N 0.758 121.167 120.400 0.015 0.000 2.527 181 K HA 0.218 4.537 4.320 -0.001 0.000 0.278 181 K C 1.334 177.829 176.600 -0.174 0.000 0.981 181 K CA 1.196 57.245 56.287 -0.397 0.000 1.009 181 K CB 0.192 32.449 32.500 -0.405 0.000 0.895 181 K HN 0.420 nan 8.250 nan 0.000 0.493 182 G N 3.137 111.786 108.800 -0.252 0.000 2.199 182 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 182 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 182 G C 0.070 175.052 174.900 0.137 0.000 0.982 182 G CA 0.258 45.330 45.100 -0.047 0.000 0.632 182 G HN 0.565 nan 8.290 nan 0.000 0.529 183 I N 2.146 122.900 120.570 0.307 0.000 2.412 183 I HA 0.353 4.523 4.170 -0.001 0.000 0.296 183 I C -1.869 174.502 176.117 0.423 0.000 0.987 183 I CA -2.581 58.910 61.300 0.318 0.000 1.180 183 I CB 2.136 40.320 38.000 0.307 0.000 1.340 183 I HN -0.149 nan 8.210 nan 0.000 0.455 184 P HA 0.150 nan 4.420 nan 0.000 0.230 184 P C -0.292 177.020 177.300 0.021 0.000 1.791 184 P CA -0.184 63.017 63.100 0.168 0.000 1.020 184 P CB -0.415 31.357 31.700 0.120 0.000 1.977 185 I N 1.732 122.248 120.570 -0.089 0.000 2.683 185 I HA -0.067 4.103 4.170 -0.001 0.000 0.286 185 I C 2.180 178.098 176.117 -0.332 0.000 1.175 185 I CA 0.280 61.387 61.300 -0.321 0.000 1.429 185 I CB -0.503 37.064 38.000 -0.721 0.000 1.371 185 I HN 0.413 nan 8.210 nan 0.000 0.569 186 H N 5.959 124.830 119.070 -0.332 0.000 2.372 186 H HA 0.154 4.709 4.556 -0.001 0.000 0.301 186 H C -0.364 174.798 175.328 -0.277 0.000 1.065 186 H CA 0.819 56.723 56.048 -0.241 0.000 1.364 186 H CB 0.936 30.605 29.762 -0.156 0.000 1.406 186 H HN 0.351 nan 8.280 nan 0.000 0.521 187 V N 0.819 120.472 119.914 -0.435 0.000 2.851 187 V HA 0.203 4.323 4.120 -0.001 0.000 0.307 187 V C -1.324 174.460 176.094 -0.517 0.000 1.129 187 V CA -0.698 61.348 62.300 -0.423 0.000 0.932 187 V CB 2.162 33.815 31.823 -0.284 0.000 1.024 187 V HN 0.125 nan 8.190 nan 0.000 0.426 188 F N 3.842 123.665 119.950 -0.211 0.000 2.436 188 F HA 0.648 5.175 4.527 -0.001 0.000 0.340 188 F C 0.274 175.973 175.800 -0.167 0.000 1.113 188 F CA -0.538 57.350 58.000 -0.186 0.000 1.022 188 F CB 1.540 40.451 39.000 -0.149 0.000 1.128 188 F HN 0.228 nan 8.300 nan 0.000 0.466 189 I N 3.065 123.667 120.570 0.053 0.000 2.392 189 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 189 I C -0.309 175.760 176.117 -0.080 0.000 0.985 189 I CA -0.731 60.546 61.300 -0.038 0.000 1.221 189 I CB 1.593 39.575 38.000 -0.030 0.000 1.366 189 I HN 0.618 nan 8.210 nan 0.000 0.467 190 A N 4.026 126.720 122.820 -0.210 0.000 2.343 190 A HA 0.760 5.079 4.320 -0.001 0.000 0.308 190 A C 0.216 177.703 177.584 -0.161 0.000 1.092 190 A CA -0.287 51.596 52.037 -0.257 0.000 0.751 190 A CB 1.373 19.967 19.000 -0.677 0.000 1.203 190 A HN 0.876 nan 8.150 nan 0.000 0.452 191 G N 0.786 109.541 108.800 -0.074 0.000 2.571 191 G HA2 0.117 4.077 3.960 -0.001 0.000 0.225 191 G HA3 0.117 4.077 3.960 -0.001 0.000 0.225 191 G C 1.178 176.063 174.900 -0.026 0.000 1.731 191 G CA 0.090 45.161 45.100 -0.049 0.000 0.858 191 G HN 0.669 nan 8.290 nan 0.000 0.611 192 R N 0.503 121.010 120.500 0.011 0.000 2.103 192 R HA -0.052 4.287 4.340 -0.001 0.000 0.242 192 R C 2.831 179.157 176.300 0.043 0.000 1.142 192 R CA 1.622 57.739 56.100 0.029 0.000 0.960 192 R CB -0.379 29.951 30.300 0.050 0.000 0.858 192 R HN 0.289 nan 8.270 nan 0.000 0.439 193 S N 0.204 115.944 115.700 0.065 0.000 2.447 193 S HA -0.021 4.449 4.470 -0.001 0.000 0.233 193 S C 1.745 176.408 174.600 0.104 0.000 1.006 193 S CA 0.832 59.109 58.200 0.129 0.000 0.957 193 S CB -0.013 63.346 63.200 0.265 0.000 0.773 193 S HN 0.232 nan 8.310 nan 0.000 0.507 194 I N 0.371 120.944 120.570 0.005 0.000 2.685 194 I HA 0.021 4.191 4.170 -0.001 0.000 0.251 194 I C 2.436 178.553 176.117 0.000 0.000 1.102 194 I CA 0.425 61.719 61.300 -0.011 0.000 1.442 194 I CB -0.157 37.786 38.000 -0.095 0.000 1.194 194 I HN 0.067 nan 8.210 nan 0.000 0.448 195 R N 0.894 121.386 120.500 -0.013 0.000 2.096 195 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 195 R C 0.813 177.118 176.300 0.008 0.000 1.127 195 R CA 1.314 57.410 56.100 -0.007 0.000 0.968 195 R CB -0.262 30.030 30.300 -0.014 0.000 0.861 195 R HN 0.358 nan 8.270 nan 0.000 0.440 196 D N -0.009 120.402 120.400 0.018 0.000 2.349 196 D HA 0.139 4.778 4.640 -0.001 0.000 0.214 196 D C 0.100 176.419 176.300 0.031 0.000 1.063 196 D CA 0.061 54.075 54.000 0.023 0.000 0.847 196 D CB 0.338 41.153 40.800 0.026 0.000 0.933 196 D HN 0.146 nan 8.370 nan 0.000 0.513 197 A N 0.650 123.492 122.820 0.038 0.000 2.425 197 A HA 0.456 4.775 4.320 -0.001 0.000 0.242 197 A C 1.693 179.296 177.584 0.032 0.000 1.077 197 A CA 0.317 52.380 52.037 0.043 0.000 0.781 197 A CB 0.589 19.623 19.000 0.058 0.000 1.020 197 A HN 0.139 nan 8.150 nan 0.000 0.494 198 A N 1.063 123.901 122.820 0.030 0.000 1.940 198 A HA 0.061 4.381 4.320 -0.001 0.000 0.219 198 A C 1.513 179.111 177.584 0.023 0.000 1.176 198 A CA 2.149 54.200 52.037 0.023 0.000 0.631 198 A CB -0.362 18.651 19.000 0.021 0.000 0.814 198 A HN 1.427 nan 8.150 nan 0.000 0.446 199 S N -1.081 114.635 115.700 0.027 0.000 2.653 199 S HA 0.512 4.982 4.470 -0.001 0.000 0.272 199 S C -2.148 172.471 174.600 0.031 0.000 1.221 199 S CA -1.432 56.784 58.200 0.026 0.000 1.149 199 S CB 1.139 64.354 63.200 0.024 0.000 1.029 199 S HN 0.038 nan 8.310 nan 0.000 0.481 200 P HA -0.122 nan 4.420 nan 0.000 0.216 200 P C 1.519 178.833 177.300 0.024 0.000 1.150 200 P CA 0.809 63.923 63.100 0.023 0.000 0.843 200 P CB 0.146 31.852 31.700 0.010 0.000 0.787 201 V N -0.084 119.842 119.914 0.020 0.000 2.295 201 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 201 V C 2.511 178.625 176.094 0.034 0.000 1.049 201 V CA 2.073 64.384 62.300 0.019 0.000 1.024 201 V CB -1.106 30.726 31.823 0.015 0.000 0.648 201 V HN 0.100 nan 8.190 nan 0.000 0.447 202 E N 0.416 120.638 120.200 0.036 0.000 2.106 202 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 202 E C 2.139 178.779 176.600 0.067 0.000 0.984 202 E CA 1.413 57.838 56.400 0.042 0.000 0.806 202 E CB -0.485 29.233 29.700 0.032 0.000 0.750 202 E HN 0.519 nan 8.360 nan 0.000 0.458 203 A N 0.736 123.607 122.820 0.085 0.000 1.877 203 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 203 A C 2.436 180.167 177.584 0.245 0.000 1.186 203 A CA 2.167 54.297 52.037 0.155 0.000 0.620 203 A CB -1.035 18.057 19.000 0.153 0.000 0.822 203 A HN 0.354 nan 8.150 nan 0.000 0.443 204 A N -0.244 122.660 122.820 0.139 0.000 1.902 204 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 204 A C 2.244 179.912 177.584 0.140 0.000 1.181 204 A CA 1.600 53.704 52.037 0.112 0.000 0.623 204 A CB -0.478 18.531 19.000 0.016 0.000 0.818 204 A HN 0.556 nan 8.150 nan 0.000 0.443 205 R N -0.689 119.868 120.500 0.095 0.000 2.096 205 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 205 R C 2.463 178.813 176.300 0.083 0.000 1.127 205 R CA 1.629 57.775 56.100 0.076 0.000 0.968 205 R CB -0.312 30.016 30.300 0.048 0.000 0.861 205 R HN 0.691 nan 8.270 nan 0.000 0.440 206 Q N -0.399 119.451 119.800 0.083 0.000 2.084 206 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 206 Q C 1.802 177.804 176.000 0.005 0.000 0.978 206 Q CA 1.478 57.294 55.803 0.022 0.000 0.844 206 Q CB -0.124 28.601 28.738 -0.021 0.000 0.898 206 Q HN 0.255 nan 8.270 nan 0.000 0.426 207 F N 1.278 121.224 119.950 -0.007 0.000 2.095 207 F HA -0.237 4.290 4.527 0.000 0.000 0.298 207 F C 2.320 178.122 175.800 0.004 0.000 1.104 207 F CA 1.267 59.257 58.000 -0.018 0.000 1.232 207 F CB -0.047 38.936 39.000 -0.028 0.000 0.987 207 F HN -0.067 nan 8.300 nan 0.000 0.475 208 K N 0.166 120.685 120.400 0.198 0.000 2.057 208 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 208 K C 2.148 178.808 176.600 0.100 0.000 1.049 208 K CA 1.277 57.640 56.287 0.128 0.000 0.931 208 K CB -0.435 32.118 32.500 0.089 0.000 0.714 208 K HN 0.298 nan 8.250 nan 0.000 0.440 209 R N 0.238 120.782 120.500 0.073 0.000 2.081 209 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 209 R C 2.597 178.932 176.300 0.057 0.000 1.131 209 R CA 1.450 57.582 56.100 0.054 0.000 0.960 209 R CB -0.369 29.948 30.300 0.029 0.000 0.856 209 R HN 0.100 nan 8.270 nan 0.000 0.436 210 S N 0.719 116.441 115.700 0.037 0.000 2.368 210 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 210 S C 1.951 176.637 174.600 0.142 0.000 1.029 210 S CA 0.903 59.122 58.200 0.032 0.000 0.988 210 S CB -0.102 63.063 63.200 -0.059 0.000 0.838 210 S HN 0.188 nan 8.310 nan 0.000 0.462 211 I N 1.651 122.340 120.570 0.199 0.000 2.208 211 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 211 I C 2.750 179.088 176.117 0.369 0.000 1.097 211 I CA 1.248 62.768 61.300 0.367 0.000 1.363 211 I CB -0.484 37.659 38.000 0.239 0.000 1.051 211 I HN 0.374 nan 8.210 nan 0.000 0.413 212 A N -0.008 122.939 122.820 0.212 0.000 1.972 212 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 212 A C 2.188 179.865 177.584 0.155 0.000 1.169 212 A CA 1.945 54.086 52.037 0.173 0.000 0.635 212 A CB -0.441 18.625 19.000 0.110 0.000 0.810 212 A HN 0.396 nan 8.150 nan 0.000 0.446 213 E N 0.025 120.299 120.200 0.123 0.000 2.051 213 E HA -0.019 4.331 4.350 -0.001 0.000 0.189 213 E C 1.840 178.467 176.600 0.045 0.000 0.979 213 E CA 0.953 57.393 56.400 0.067 0.000 0.803 213 E CB -0.322 29.397 29.700 0.031 0.000 0.761 213 E HN 0.562 nan 8.360 nan 0.000 0.451 214 L N -0.812 120.447 121.223 0.061 0.000 2.141 214 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 214 L C 1.599 178.276 176.870 -0.321 0.000 1.094 214 L CA 0.703 55.444 54.840 -0.164 0.000 0.763 214 L CB -0.189 41.711 42.059 -0.264 0.000 0.908 214 L HN 0.306 nan 8.230 nan 0.000 0.437 215 W N -0.010 121.332 121.300 0.069 0.000 2.991 215 W HA 0.320 4.980 4.660 0.000 0.000 0.391 215 W C 0.926 177.478 176.519 0.054 0.000 1.054 215 W CA -0.243 57.145 57.345 0.073 0.000 1.856 215 W CB 0.077 29.596 29.460 0.097 0.000 1.132 215 W HN -0.019 nan 8.180 nan 0.000 0.601 216 G N 0.000 108.906 108.800 0.177 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.172 45.100 0.120 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925