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 1kny_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGPIIMTRE ERMKIVHEIK ERILDKYGDD VKAIGVYGSL GRQTDGPYSD DATA SEQUENCE IEMMCVMSTE EAEFSHEWTT GEWKVEVNFY SEEILLDYAS QVESDWPLTH DATA SEQUENCE GQFFSILPIY DSGGYLEKVY QTAKSVEAQT FHDAICALIV EELFEYAGKW DATA SEQUENCE RNIRVQGPTT FLPSLTVQVA MAGAMLIGLH HRICYTTSAS VLTEAVKQSD DATA SEQUENCE LPSGYDHLCQ FVMSGQLSDS EKLLESLENF WNGIQEWTER HGYIVDVSKR DATA SEQUENCE IPF 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N -0.002 118.702 118.700 0.007 0.000 2.467 2 N HA 0.409 5.150 4.740 0.001 0.000 0.184 2 N C 0.741 176.267 175.510 0.025 0.000 1.106 2 N CA 0.780 53.841 53.050 0.017 0.000 0.892 2 N CB 0.365 38.868 38.487 0.026 0.000 0.969 2 N HN 1.217 nan 8.380 nan 0.000 0.454 3 G N 0.036 108.850 108.800 0.022 0.000 2.615 3 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 3 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 3 G C -2.850 172.096 174.900 0.077 0.000 1.339 3 G CA -0.522 44.597 45.100 0.032 0.000 0.884 3 G HN 0.240 nan 8.290 nan 0.000 0.559 4 P HA 0.493 nan 4.420 nan 0.000 0.281 4 P C 0.339 177.843 177.300 0.340 0.000 1.252 4 P CA -0.172 63.060 63.100 0.220 0.000 0.778 4 P CB 0.611 32.463 31.700 0.252 0.000 0.895 5 I N 0.428 121.149 120.570 0.252 0.000 2.797 5 I HA 0.454 4.625 4.170 0.001 0.000 0.310 5 I C 0.047 176.150 176.117 -0.023 0.000 0.990 5 I CA -1.063 60.345 61.300 0.180 0.000 1.228 5 I CB 0.755 38.840 38.000 0.141 0.000 1.406 5 I HN 0.104 nan 8.210 nan 0.000 0.534 6 I N 3.978 124.435 120.570 -0.188 0.000 2.496 6 I HA 0.270 4.440 4.170 0.001 0.000 0.285 6 I C 0.092 176.091 176.117 -0.197 0.000 1.080 6 I CA 0.333 61.394 61.300 -0.398 0.000 1.404 6 I CB 0.640 38.456 38.000 -0.307 0.000 1.403 6 I HN 0.605 nan 8.210 nan 0.000 0.539 7 M N 4.538 124.012 119.600 -0.211 0.000 2.716 7 M HA 0.432 4.912 4.480 0.001 0.000 0.278 7 M C -0.467 175.745 176.300 -0.147 0.000 1.281 7 M CA -0.755 54.455 55.300 -0.150 0.000 0.814 7 M CB 2.662 35.168 32.600 -0.158 0.000 1.719 7 M HN 0.543 nan 8.290 nan 0.000 0.457 8 T N -2.546 111.933 114.554 -0.125 0.000 2.940 8 T HA 0.475 4.825 4.350 0.001 0.000 0.288 8 T C 0.499 175.135 174.700 -0.106 0.000 1.033 8 T CA -0.887 61.150 62.100 -0.104 0.000 1.033 8 T CB 2.184 71.003 68.868 -0.081 0.000 1.079 8 T HN 0.825 nan 8.240 nan 0.000 0.496 9 R N 0.756 121.205 120.500 -0.086 0.000 2.103 9 R HA -0.195 4.145 4.340 0.001 0.000 0.242 9 R C 1.665 177.921 176.300 -0.073 0.000 1.142 9 R CA 2.305 58.359 56.100 -0.077 0.000 0.960 9 R CB -0.556 29.711 30.300 -0.056 0.000 0.858 9 R HN 0.799 nan 8.270 nan 0.000 0.439 10 E N 0.447 120.607 120.200 -0.066 0.000 2.110 10 E HA -0.176 4.174 4.350 0.001 0.000 0.193 10 E C 1.852 178.407 176.600 -0.075 0.000 0.988 10 E CA 1.764 58.129 56.400 -0.058 0.000 0.804 10 E CB -0.136 29.536 29.700 -0.048 0.000 0.745 10 E HN 0.547 nan 8.360 nan 0.000 0.458 11 E N 0.334 120.472 120.200 -0.102 0.000 2.072 11 E HA -0.057 4.294 4.350 0.001 0.000 0.190 11 E C 2.127 178.608 176.600 -0.198 0.000 0.982 11 E CA 0.562 56.878 56.400 -0.141 0.000 0.803 11 E CB 0.035 29.640 29.700 -0.158 0.000 0.755 11 E HN 0.119 nan 8.360 nan 0.000 0.453 12 R N -0.013 120.371 120.500 -0.193 0.000 2.073 12 R HA -0.111 4.230 4.340 0.001 0.000 0.234 12 R C 2.272 178.470 176.300 -0.170 0.000 1.134 12 R CA 1.178 57.141 56.100 -0.228 0.000 0.952 12 R CB -0.177 30.013 30.300 -0.182 0.000 0.850 12 R HN 0.209 nan 8.270 nan 0.000 0.433 13 M N 1.321 120.865 119.600 -0.093 0.000 2.149 13 M HA -0.165 4.315 4.480 0.001 0.000 0.261 13 M C 1.917 178.251 176.300 0.057 0.000 1.064 13 M CA 1.711 57.006 55.300 -0.008 0.000 1.102 13 M CB -0.740 31.883 32.600 0.038 0.000 1.369 13 M HN 0.109 nan 8.290 nan 0.000 0.408 14 K N -0.029 120.369 120.400 -0.003 0.000 2.103 14 K HA -0.113 4.207 4.320 0.001 0.000 0.207 14 K C 1.982 178.582 176.600 0.002 0.000 1.048 14 K CA 1.290 57.586 56.287 0.015 0.000 0.930 14 K CB -0.558 31.924 32.500 -0.031 0.000 0.716 14 K HN 0.248 nan 8.250 nan 0.000 0.444 15 I N 1.559 122.062 120.570 -0.112 0.000 2.127 15 I HA -0.297 3.874 4.170 0.001 0.000 0.241 15 I C 2.367 178.448 176.117 -0.060 0.000 1.075 15 I CA 1.168 62.376 61.300 -0.154 0.000 1.334 15 I CB -0.426 37.320 38.000 -0.424 0.000 1.040 15 I HN -0.096 nan 8.210 nan 0.000 0.405 16 V N 0.337 120.195 119.914 -0.093 0.000 2.278 16 V HA -0.393 3.728 4.120 0.001 0.000 0.251 16 V C 2.351 178.349 176.094 -0.160 0.000 1.062 16 V CA 2.457 64.682 62.300 -0.126 0.000 1.038 16 V CB -1.040 30.687 31.823 -0.160 0.000 0.646 16 V HN 0.470 nan 8.190 nan 0.000 0.447 17 H N -0.838 118.223 119.070 -0.014 0.000 2.428 17 H HA -0.068 4.489 4.556 0.000 0.000 0.296 17 H C 2.383 177.721 175.328 0.017 0.000 1.062 17 H CA 1.422 57.473 56.048 0.004 0.000 1.350 17 H CB 0.084 29.845 29.762 -0.002 0.000 1.403 17 H HN 0.491 nan 8.280 nan 0.000 0.533 18 E N 0.298 120.567 120.200 0.115 0.000 2.051 18 E HA -0.149 4.201 4.350 0.001 0.000 0.192 18 E C 1.882 178.538 176.600 0.094 0.000 0.991 18 E CA 1.195 57.652 56.400 0.096 0.000 0.799 18 E CB 0.012 29.770 29.700 0.096 0.000 0.748 18 E HN 0.433 nan 8.360 nan 0.000 0.449 19 I N 1.145 121.778 120.570 0.104 0.000 2.315 19 I HA -0.273 3.897 4.170 0.001 0.000 0.248 19 I C 2.578 178.749 176.117 0.090 0.000 1.117 19 I CA 0.972 62.355 61.300 0.138 0.000 1.404 19 I CB -0.283 37.832 38.000 0.191 0.000 1.071 19 I HN 0.055 nan 8.210 nan 0.000 0.419 20 K N 1.600 122.016 120.400 0.027 0.000 2.009 20 K HA -0.259 4.061 4.320 0.001 0.000 0.210 20 K C 1.924 178.531 176.600 0.011 0.000 1.049 20 K CA 1.929 58.212 56.287 -0.005 0.000 0.929 20 K CB -0.161 32.291 32.500 -0.079 0.000 0.714 20 K HN 0.321 nan 8.250 nan 0.000 0.440 21 E N -0.039 120.180 120.200 0.032 0.000 2.118 21 E HA -0.238 4.112 4.350 0.001 0.000 0.195 21 E C 2.196 178.805 176.600 0.015 0.000 0.992 21 E CA 1.371 57.786 56.400 0.024 0.000 0.804 21 E CB -0.016 29.710 29.700 0.042 0.000 0.741 21 E HN 0.232 nan 8.360 nan 0.000 0.458 22 R N 0.733 121.253 120.500 0.033 0.000 2.073 22 R HA -0.081 4.259 4.340 0.001 0.000 0.229 22 R C 2.035 178.355 176.300 0.034 0.000 1.120 22 R CA 0.997 57.108 56.100 0.017 0.000 0.967 22 R CB -0.254 30.058 30.300 0.021 0.000 0.862 22 R HN 0.102 nan 8.270 nan 0.000 0.436 23 I N 0.312 120.954 120.570 0.121 0.000 2.208 23 I HA -0.297 3.874 4.170 0.001 0.000 0.245 23 I C 1.928 178.157 176.117 0.187 0.000 1.097 23 I CA 1.311 62.771 61.300 0.266 0.000 1.363 23 I CB -0.161 38.038 38.000 0.331 0.000 1.051 23 I HN 0.182 nan 8.210 nan 0.000 0.413 24 L N -0.225 121.028 121.223 0.049 0.000 2.109 24 L HA -0.180 4.160 4.340 0.001 0.000 0.207 24 L C 2.114 178.975 176.870 -0.015 0.000 1.086 24 L CA 1.052 55.887 54.840 -0.008 0.000 0.760 24 L CB -0.637 41.354 42.059 -0.115 0.000 0.910 24 L HN 0.208 nan 8.230 nan 0.000 0.437 25 D N 0.216 120.596 120.400 -0.034 0.000 2.104 25 D HA -0.227 4.414 4.640 0.001 0.000 0.194 25 D C 2.082 178.322 176.300 -0.101 0.000 0.994 25 D CA 1.319 55.287 54.000 -0.053 0.000 0.830 25 D CB -0.034 40.733 40.800 -0.056 0.000 0.959 25 D HN 0.185 nan 8.370 nan 0.000 0.452 26 K N -0.632 119.656 120.400 -0.187 0.000 2.002 26 K HA -0.166 4.154 4.320 0.001 0.000 0.209 26 K C 2.042 178.358 176.600 -0.474 0.000 1.048 26 K CA 1.306 57.343 56.287 -0.417 0.000 0.930 26 K CB -0.078 32.005 32.500 -0.696 0.000 0.714 26 K HN 0.152 nan 8.250 nan 0.000 0.438 27 Y N -0.716 119.604 120.300 0.034 0.000 2.389 27 Y HA 0.228 4.779 4.550 0.000 0.000 0.292 27 Y C 1.776 177.700 175.900 0.041 0.000 1.117 27 Y CA 0.439 58.568 58.100 0.048 0.000 1.195 27 Y CB -0.400 38.118 38.460 0.097 0.000 1.076 27 Y HN 0.382 nan 8.280 nan 0.000 0.548 28 G N 1.023 109.912 108.800 0.148 0.000 2.620 28 G HA2 -0.465 3.495 3.960 0.001 0.000 0.315 28 G HA3 -0.465 3.495 3.960 0.001 0.000 0.315 28 G C 0.724 175.701 174.900 0.127 0.000 1.179 28 G CA 0.975 46.133 45.100 0.096 0.000 0.971 28 G HN 0.328 nan 8.290 nan 0.000 0.544 29 D N 1.543 122.014 120.400 0.118 0.000 2.384 29 D HA 0.145 4.785 4.640 0.001 0.000 0.222 29 D C 1.717 178.093 176.300 0.127 0.000 0.976 29 D CA 1.097 55.170 54.000 0.122 0.000 0.915 29 D CB -0.032 40.826 40.800 0.096 0.000 0.896 29 D HN 0.383 nan 8.370 nan 0.000 0.523 30 D N -0.475 120.013 120.400 0.148 0.000 2.323 30 D HA -0.003 4.637 4.640 0.001 0.000 0.209 30 D C 0.137 176.502 176.300 0.108 0.000 0.973 30 D CA 0.231 54.308 54.000 0.129 0.000 0.874 30 D CB 0.488 41.379 40.800 0.152 0.000 0.930 30 D HN 0.045 nan 8.370 nan 0.000 0.521 31 V N 1.399 121.406 119.914 0.155 0.000 2.432 31 V HA 0.106 4.227 4.120 0.001 0.000 0.271 31 V C 1.289 177.513 176.094 0.218 0.000 1.046 31 V CA 0.018 62.420 62.300 0.171 0.000 0.945 31 V CB 1.810 33.733 31.823 0.168 0.000 0.992 31 V HN -0.136 nan 8.190 nan 0.000 0.471 32 K N 2.825 123.284 120.400 0.100 0.000 2.335 32 K HA 0.595 4.915 4.320 0.001 0.000 0.195 32 K C 0.387 177.054 176.600 0.111 0.000 1.058 32 K CA 0.822 57.061 56.287 -0.080 0.000 0.988 32 K CB 0.821 32.901 32.500 -0.701 0.000 0.880 32 K HN 0.847 nan 8.250 nan 0.000 0.513 33 A N 0.508 123.472 122.820 0.239 0.000 2.549 33 A HA 0.580 4.901 4.320 0.001 0.000 0.291 33 A C -1.819 175.944 177.584 0.298 0.000 1.034 33 A CA -0.771 51.444 52.037 0.297 0.000 0.655 33 A CB 0.884 20.021 19.000 0.229 0.000 1.299 33 A HN 0.052 nan 8.150 nan 0.000 0.427 34 I N 0.250 120.995 120.570 0.292 0.000 2.656 34 I HA 0.661 4.831 4.170 0.001 0.000 0.292 34 I C 0.316 176.501 176.117 0.114 0.000 1.144 34 I CA -0.505 60.889 61.300 0.156 0.000 1.038 34 I CB 2.691 40.770 38.000 0.132 0.000 1.244 34 I HN 1.015 nan 8.210 nan 0.000 0.420 35 G N 3.929 112.776 108.800 0.079 0.000 2.660 35 G HA2 0.690 4.651 3.960 0.001 0.000 0.294 35 G HA3 0.690 4.651 3.960 0.001 0.000 0.294 35 G C -1.663 173.285 174.900 0.080 0.000 1.369 35 G CA -0.519 44.632 45.100 0.085 0.000 0.912 35 G HN 0.284 nan 8.290 nan 0.000 0.479 36 V N 1.380 121.325 119.914 0.051 0.000 2.398 36 V HA 0.584 4.705 4.120 0.001 0.000 0.286 36 V C -0.438 175.695 176.094 0.064 0.000 1.026 36 V CA -0.635 61.659 62.300 -0.011 0.000 0.868 36 V CB 0.320 32.102 31.823 -0.067 0.000 0.982 36 V HN 0.782 nan 8.190 nan 0.000 0.443 37 Y N 2.438 122.699 120.300 -0.065 0.000 2.753 37 Y HA 0.981 5.531 4.550 0.000 0.000 0.324 37 Y C 0.530 176.390 175.900 -0.067 0.000 1.147 37 Y CA -0.787 57.269 58.100 -0.073 0.000 1.173 37 Y CB 0.730 39.122 38.460 -0.113 0.000 1.361 37 Y HN 1.105 nan 8.280 nan 0.000 0.545 38 G N 0.327 109.145 108.800 0.029 0.000 2.693 38 G HA2 -0.208 3.752 3.960 0.001 0.000 0.226 38 G HA3 -0.208 3.752 3.960 0.001 0.000 0.226 38 G C 0.790 175.670 174.900 -0.034 0.000 1.354 38 G CA 0.612 45.687 45.100 -0.042 0.000 0.873 38 G HN 1.715 nan 8.290 nan 0.000 0.562 39 S N -0.873 114.804 115.700 -0.039 0.000 2.372 39 S HA -0.226 4.244 4.470 0.001 0.000 0.227 39 S C 2.437 177.012 174.600 -0.040 0.000 1.044 39 S CA 2.450 60.633 58.200 -0.028 0.000 1.050 39 S CB -0.359 62.825 63.200 -0.027 0.000 0.901 39 S HN 1.547 nan 8.310 nan 0.000 0.447 40 L N 2.687 123.868 121.223 -0.070 0.000 1.976 40 L HA 0.123 4.463 4.340 0.001 0.000 0.209 40 L C 2.741 179.583 176.870 -0.048 0.000 1.071 40 L CA 2.152 56.949 54.840 -0.071 0.000 0.746 40 L CB -1.482 40.513 42.059 -0.107 0.000 0.890 40 L HN 0.441 nan 8.230 nan 0.000 0.432 41 G N -1.447 107.326 108.800 -0.046 0.000 2.479 41 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 41 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 41 G C 1.797 176.699 174.900 0.004 0.000 1.115 41 G CA 0.744 45.838 45.100 -0.010 0.000 0.757 41 G HN 0.362 nan 8.290 nan 0.000 0.560 42 R N -1.230 119.271 120.500 0.002 0.000 2.173 42 R HA 0.150 4.490 4.340 0.001 0.000 0.208 42 R C 1.042 177.342 176.300 0.001 0.000 1.035 42 R CA 0.436 56.542 56.100 0.010 0.000 1.004 42 R CB 0.117 30.427 30.300 0.016 0.000 0.917 42 R HN 0.300 nan 8.270 nan 0.000 0.462 43 Q N -0.390 119.404 119.800 -0.010 0.000 2.504 43 Q HA -0.139 4.201 4.340 0.001 0.000 0.274 43 Q C -0.015 175.977 176.000 -0.014 0.000 1.103 43 Q CA 1.090 56.883 55.803 -0.015 0.000 0.962 43 Q CB -1.397 27.335 28.738 -0.010 0.000 1.322 43 Q HN 0.495 nan 8.270 nan 0.000 0.500 44 T N -3.572 110.974 114.554 -0.012 0.000 3.084 44 T HA 0.087 4.437 4.350 0.001 0.000 0.270 44 T C 0.227 174.919 174.700 -0.014 0.000 1.008 44 T CA 0.008 62.103 62.100 -0.008 0.000 0.900 44 T CB 0.098 68.968 68.868 0.003 0.000 1.084 44 T HN 0.352 nan 8.240 nan 0.000 0.538 45 D N 1.753 122.138 120.400 -0.026 0.000 2.525 45 D HA 0.242 4.882 4.640 0.001 0.000 0.235 45 D C 0.613 176.893 176.300 -0.035 0.000 1.137 45 D CA -0.004 53.975 54.000 -0.036 0.000 0.868 45 D CB 0.913 41.679 40.800 -0.057 0.000 1.180 45 D HN 0.356 nan 8.370 nan 0.000 0.465 46 G N 1.450 110.235 108.800 -0.026 0.000 2.531 46 G HA2 0.401 4.361 3.960 0.001 0.000 0.313 46 G HA3 0.401 4.361 3.960 0.001 0.000 0.313 46 G C -1.720 173.139 174.900 -0.069 0.000 1.238 46 G CA -1.224 43.862 45.100 -0.023 0.000 0.994 46 G HN 0.267 nan 8.290 nan 0.000 0.493 47 P HA -0.114 nan 4.420 nan 0.000 0.215 47 P C 0.599 177.626 177.300 -0.455 0.000 1.157 47 P CA 1.350 64.274 63.100 -0.293 0.000 0.874 47 P CB 0.021 31.516 31.700 -0.343 0.000 0.790 48 Y N -0.688 119.609 120.300 -0.005 0.000 2.461 48 Y HA 0.148 4.698 4.550 0.000 0.000 0.277 48 Y C 1.183 177.080 175.900 -0.004 0.000 1.182 48 Y CA -0.280 57.821 58.100 0.003 0.000 1.276 48 Y CB -0.896 37.567 38.460 0.005 0.000 1.087 48 Y HN -0.147 nan 8.280 nan 0.000 0.519 49 S N 0.945 116.669 115.700 0.040 0.000 2.580 49 S HA -0.018 4.453 4.470 0.001 0.000 0.266 49 S C 0.153 174.749 174.600 -0.006 0.000 1.354 49 S CA -0.547 57.660 58.200 0.013 0.000 1.008 49 S CB 0.727 63.917 63.200 -0.017 0.000 0.898 49 S HN 0.499 nan 8.310 nan 0.000 0.555 50 D N -0.662 119.720 120.400 -0.030 0.000 2.494 50 D HA 0.445 5.085 4.640 0.001 0.000 0.259 50 D C -0.928 175.299 176.300 -0.121 0.000 1.109 50 D CA -0.730 53.238 54.000 -0.054 0.000 1.040 50 D CB 0.960 41.734 40.800 -0.044 0.000 1.175 50 D HN 0.457 nan 8.370 nan 0.000 0.584 51 I N 0.783 121.260 120.570 -0.155 0.000 2.410 51 I HA 0.227 4.397 4.170 0.001 0.000 0.286 51 I C -0.765 175.184 176.117 -0.280 0.000 1.009 51 I CA -0.645 60.526 61.300 -0.215 0.000 1.111 51 I CB 1.736 39.611 38.000 -0.208 0.000 1.262 51 I HN 0.260 nan 8.210 nan 0.000 0.443 52 E N 6.869 126.826 120.200 -0.406 0.000 2.195 52 E HA 0.773 5.123 4.350 0.001 0.000 0.271 52 E C -0.881 175.322 176.600 -0.661 0.000 0.923 52 E CA -0.523 55.518 56.400 -0.598 0.000 0.790 52 E CB 2.316 31.402 29.700 -1.023 0.000 1.155 52 E HN 0.419 nan 8.360 nan 0.000 0.402 53 M N 2.031 121.398 119.600 -0.389 0.000 2.618 53 M HA 0.546 5.026 4.480 0.001 0.000 0.281 53 M C -1.250 175.167 176.300 0.195 0.000 1.267 53 M CA -0.941 54.286 55.300 -0.120 0.000 0.845 53 M CB 2.267 34.797 32.600 -0.116 0.000 1.732 53 M HN 0.596 nan 8.290 nan 0.000 0.461 54 M N 1.005 120.723 119.600 0.197 0.000 2.386 54 M HA 0.764 5.244 4.480 0.001 0.000 0.293 54 M C -1.886 174.374 176.300 -0.066 0.000 1.120 54 M CA -0.508 54.843 55.300 0.084 0.000 0.909 54 M CB 2.263 34.973 32.600 0.183 0.000 1.661 54 M HN 0.815 nan 8.290 nan 0.000 0.452 55 C N 3.442 122.586 119.300 -0.261 0.000 2.563 55 C HA 0.861 5.321 4.460 0.001 0.000 0.314 55 C C -0.796 174.164 174.990 -0.051 0.000 1.199 55 C CA -0.293 58.596 59.018 -0.215 0.000 1.564 55 C CB 1.773 29.205 27.740 -0.514 0.000 2.173 55 C HN 0.831 nan 8.230 nan 0.000 0.485 56 V N 8.034 127.971 119.914 0.037 0.000 2.311 56 V HA 0.366 4.487 4.120 0.001 0.000 0.275 56 V C 0.257 176.339 176.094 -0.020 0.000 1.022 56 V CA -0.191 62.127 62.300 0.029 0.000 0.830 56 V CB 0.863 32.678 31.823 -0.014 0.000 1.012 56 V HN 0.860 nan 8.190 nan 0.000 0.452 57 M N 2.357 121.955 119.600 -0.004 0.000 2.274 57 M HA 0.278 4.758 4.480 0.001 0.000 0.344 57 M C 1.494 177.768 176.300 -0.042 0.000 1.161 57 M CA 0.137 55.430 55.300 -0.013 0.000 1.126 57 M CB 1.305 33.901 32.600 -0.007 0.000 1.522 57 M HN 0.627 nan 8.290 nan 0.000 0.461 58 S N 1.181 116.867 115.700 -0.025 0.000 2.377 58 S HA -0.044 4.426 4.470 0.001 0.000 0.223 58 S C 0.861 175.466 174.600 0.008 0.000 1.030 58 S CA 0.859 59.045 58.200 -0.024 0.000 0.970 58 S CB 0.082 63.289 63.200 0.011 0.000 0.830 58 S HN 0.807 nan 8.310 nan 0.000 0.473 59 T N 2.924 117.494 114.554 0.027 0.000 2.822 59 T HA 0.021 4.371 4.350 0.001 0.000 0.288 59 T C -0.128 174.598 174.700 0.045 0.000 0.991 59 T CA 0.420 62.545 62.100 0.041 0.000 1.176 59 T CB -0.049 68.851 68.868 0.054 0.000 0.951 59 T HN 0.412 nan 8.240 nan 0.000 0.526 60 E N 2.779 123.004 120.200 0.042 0.000 2.383 60 E HA 0.092 4.442 4.350 0.001 0.000 0.264 60 E C 0.698 177.328 176.600 0.050 0.000 1.050 60 E CA -0.067 56.359 56.400 0.042 0.000 0.896 60 E CB 0.344 30.064 29.700 0.034 0.000 0.982 60 E HN 0.724 nan 8.360 nan 0.000 0.424 61 E N -0.759 119.473 120.200 0.052 0.000 3.170 61 E HA -0.270 4.080 4.350 0.001 0.000 0.284 61 E C -1.096 175.552 176.600 0.080 0.000 0.967 61 E CA 0.299 56.733 56.400 0.056 0.000 0.919 61 E CB -0.943 28.783 29.700 0.043 0.000 1.469 61 E HN 0.470 nan 8.360 nan 0.000 0.444 62 A N 1.550 124.428 122.820 0.096 0.000 2.354 62 A HA 0.403 4.723 4.320 0.001 0.000 0.281 62 A C 0.092 177.748 177.584 0.120 0.000 1.174 62 A CA 0.298 52.419 52.037 0.141 0.000 0.828 62 A CB 0.505 19.582 19.000 0.129 0.000 1.099 62 A HN 0.253 nan 8.150 nan 0.000 0.516 63 E N 2.595 122.888 120.200 0.156 0.000 2.551 63 E HA 0.481 4.832 4.350 0.001 0.000 0.321 63 E C -1.618 175.055 176.600 0.121 0.000 0.975 63 E CA -0.262 56.184 56.400 0.075 0.000 0.784 63 E CB 0.612 30.377 29.700 0.108 0.000 1.493 63 E HN 0.701 nan 8.360 nan 0.000 0.385 64 F N 0.709 120.607 119.950 -0.087 0.000 2.686 64 F HA 0.789 5.317 4.527 0.001 0.000 0.311 64 F C -0.995 174.788 175.800 -0.029 0.000 1.128 64 F CA -0.909 57.024 58.000 -0.112 0.000 0.946 64 F CB 1.416 40.290 39.000 -0.211 0.000 1.336 64 F HN 0.075 nan 8.300 nan 0.000 0.457 65 S N -0.166 115.629 115.700 0.158 0.000 2.579 65 S HA 0.614 5.085 4.470 0.001 0.000 0.272 65 S C -2.314 172.434 174.600 0.246 0.000 1.141 65 S CA -0.628 57.689 58.200 0.194 0.000 0.843 65 S CB 1.855 65.088 63.200 0.055 0.000 1.122 65 S HN 0.962 nan 8.310 nan 0.000 0.468 66 H N 1.348 120.699 119.070 0.468 0.000 2.906 66 H HA 0.470 5.026 4.556 0.000 0.000 0.324 66 H C -1.068 174.565 175.328 0.509 0.000 0.973 66 H CA -0.345 55.998 56.048 0.492 0.000 1.321 66 H CB 1.527 31.651 29.762 0.602 0.000 1.535 66 H HN 0.713 nan 8.280 nan 0.000 0.518 67 E N 3.514 124.017 120.200 0.506 0.000 2.176 67 E HA 0.279 4.629 4.350 0.001 0.000 0.267 67 E C -0.970 175.863 176.600 0.390 0.000 0.893 67 E CA -0.809 55.772 56.400 0.301 0.000 0.761 67 E CB 2.222 32.011 29.700 0.148 0.000 1.133 67 E HN 0.542 nan 8.360 nan 0.000 0.409 68 W N 1.389 122.742 121.300 0.088 0.000 3.018 68 W HA 0.646 5.306 4.660 0.001 0.000 0.352 68 W C -1.189 175.321 176.519 -0.016 0.000 1.230 68 W CA -0.792 56.572 57.345 0.031 0.000 1.162 68 W CB 0.958 30.427 29.460 0.015 0.000 1.483 68 W HN 0.270 nan 8.180 nan 0.000 0.584 69 T N -0.496 114.096 114.554 0.064 0.000 2.901 69 T HA 0.528 4.878 4.350 0.001 0.000 0.293 69 T C -0.020 174.598 174.700 -0.137 0.000 1.084 69 T CA -0.041 61.980 62.100 -0.133 0.000 1.008 69 T CB 1.469 70.283 68.868 -0.091 0.000 1.170 69 T HN 0.970 nan 8.240 nan 0.000 0.509 70 T N -1.118 113.182 114.554 -0.422 0.000 3.231 70 T HA 0.484 4.835 4.350 0.001 0.000 0.292 70 T C 1.507 176.031 174.700 -0.294 0.000 1.001 70 T CA 0.757 62.603 62.100 -0.423 0.000 0.920 70 T CB -0.066 68.314 68.868 -0.814 0.000 1.140 70 T HN 1.546 nan 8.240 nan 0.000 0.525 71 G N 1.953 110.628 108.800 -0.208 0.000 2.320 71 G HA2 -0.321 3.639 3.960 0.001 0.000 0.242 71 G HA3 -0.321 3.639 3.960 0.001 0.000 0.242 71 G C 0.870 175.720 174.900 -0.085 0.000 1.033 71 G CA 0.579 45.613 45.100 -0.110 0.000 0.620 71 G HN 0.553 nan 8.290 nan 0.000 0.517 72 E N -0.852 119.256 120.200 -0.153 0.000 2.201 72 E HA 0.168 4.518 4.350 0.001 0.000 0.193 72 E C 1.148 177.820 176.600 0.121 0.000 0.957 72 E CA 0.866 57.265 56.400 -0.002 0.000 0.858 72 E CB 0.264 30.008 29.700 0.072 0.000 0.816 72 E HN 0.790 nan 8.360 nan 0.000 0.475 73 W N 0.395 121.703 121.300 0.014 0.000 3.047 73 W HA 0.659 5.320 4.660 0.001 0.000 0.341 73 W C -0.924 175.553 176.519 -0.070 0.000 1.225 73 W CA -0.927 56.405 57.345 -0.022 0.000 1.150 73 W CB 0.843 30.283 29.460 -0.034 0.000 1.470 73 W HN -0.388 nan 8.180 nan 0.000 0.578 74 K N 1.203 121.726 120.400 0.204 0.000 2.375 74 K HA 0.652 4.973 4.320 0.001 0.000 0.249 74 K C -1.649 174.909 176.600 -0.070 0.000 0.942 74 K CA -0.554 55.714 56.287 -0.033 0.000 0.806 74 K CB 2.824 35.301 32.500 -0.037 0.000 1.227 74 K HN 0.400 nan 8.250 nan 0.000 0.430 75 V N 1.474 121.122 119.914 -0.442 0.000 2.962 75 V HA 0.497 4.617 4.120 0.001 0.000 0.313 75 V C -1.100 174.662 176.094 -0.554 0.000 1.099 75 V CA -0.887 61.060 62.300 -0.589 0.000 0.971 75 V CB 1.888 33.168 31.823 -0.904 0.000 1.028 75 V HN 0.895 nan 8.190 nan 0.000 0.430 76 E N 1.634 121.632 120.200 -0.336 0.000 2.287 76 E HA 0.648 4.998 4.350 0.001 0.000 0.274 76 E C -2.275 174.281 176.600 -0.073 0.000 0.896 76 E CA -0.392 55.925 56.400 -0.139 0.000 0.788 76 E CB 2.373 32.022 29.700 -0.086 0.000 1.244 76 E HN 0.486 nan 8.360 nan 0.000 0.408 77 V N 4.767 124.727 119.914 0.075 0.000 2.443 77 V HA 0.414 4.534 4.120 0.001 0.000 0.293 77 V C -0.506 175.533 176.094 -0.091 0.000 1.021 77 V CA -1.019 61.276 62.300 -0.008 0.000 0.848 77 V CB 1.622 33.493 31.823 0.079 0.000 0.998 77 V HN 0.618 nan 8.190 nan 0.000 0.424 78 N N 4.199 122.734 118.700 -0.274 0.000 2.400 78 N HA 0.628 5.368 4.740 0.001 0.000 0.288 78 N C -1.277 173.704 175.510 -0.882 0.000 1.024 78 N CA -0.254 52.519 53.050 -0.461 0.000 0.894 78 N CB 2.283 40.535 38.487 -0.392 0.000 1.173 78 N HN 0.422 nan 8.380 nan 0.000 0.487 79 F N 1.774 121.141 119.950 -0.972 0.000 2.495 79 F HA 0.498 5.026 4.527 0.001 0.000 0.327 79 F C -0.360 174.820 175.800 -1.033 0.000 1.103 79 F CA -0.586 56.813 58.000 -1.003 0.000 0.949 79 F CB 1.076 39.134 39.000 -1.570 0.000 1.142 79 F HN 0.350 nan 8.300 nan 0.000 0.457 80 Y N -0.578 119.635 120.300 -0.144 0.000 2.625 80 Y HA 0.462 5.012 4.550 0.000 0.000 0.338 80 Y C -0.039 175.822 175.900 -0.065 0.000 1.123 80 Y CA -1.483 56.559 58.100 -0.098 0.000 1.046 80 Y CB 1.488 39.920 38.460 -0.046 0.000 1.299 80 Y HN 0.501 nan 8.280 nan 0.000 0.464 81 S N 0.147 115.946 115.700 0.166 0.000 2.593 81 S HA 0.045 4.515 4.470 0.001 0.000 0.269 81 S C 1.074 175.705 174.600 0.052 0.000 1.334 81 S CA -0.045 58.201 58.200 0.078 0.000 1.015 81 S CB 1.161 64.401 63.200 0.067 0.000 0.912 81 S HN 0.915 nan 8.310 nan 0.000 0.541 82 E N 1.209 121.412 120.200 0.005 0.000 2.153 82 E HA -0.173 4.177 4.350 0.001 0.000 0.194 82 E C 1.621 178.224 176.600 0.004 0.000 0.988 82 E CA 1.189 57.585 56.400 -0.006 0.000 0.811 82 E CB -0.083 29.608 29.700 -0.016 0.000 0.746 82 E HN 0.853 nan 8.360 nan 0.000 0.466 83 E N 0.178 120.385 120.200 0.012 0.000 1.999 83 E HA -0.179 4.171 4.350 0.001 0.000 0.194 83 E C 2.137 178.733 176.600 -0.006 0.000 0.995 83 E CA 1.121 57.525 56.400 0.007 0.000 0.825 83 E CB -0.102 29.609 29.700 0.018 0.000 0.777 83 E HN 0.194 nan 8.360 nan 0.000 0.459 84 I N 1.083 121.661 120.570 0.014 0.000 2.227 84 I HA -0.325 3.845 4.170 0.001 0.000 0.250 84 I C 2.366 178.450 176.117 -0.054 0.000 1.087 84 I CA 0.928 62.237 61.300 0.014 0.000 1.352 84 I CB -0.339 37.704 38.000 0.071 0.000 1.043 84 I HN 0.248 nan 8.210 nan 0.000 0.425 85 L N -0.340 120.802 121.223 -0.135 0.000 2.072 85 L HA -0.102 4.239 4.340 0.001 0.000 0.205 85 L C 2.244 178.980 176.870 -0.224 0.000 1.079 85 L CA 1.670 56.333 54.840 -0.294 0.000 0.752 85 L CB -0.502 41.378 42.059 -0.299 0.000 0.906 85 L HN 0.154 nan 8.230 nan 0.000 0.436 86 L N -0.959 120.173 121.223 -0.152 0.000 1.976 86 L HA -0.245 4.095 4.340 0.001 0.000 0.209 86 L C 2.392 179.182 176.870 -0.133 0.000 1.071 86 L CA 1.780 56.526 54.840 -0.157 0.000 0.746 86 L CB -0.971 41.038 42.059 -0.083 0.000 0.890 86 L HN 0.310 nan 8.230 nan 0.000 0.432 87 D N -0.736 119.632 120.400 -0.054 0.000 2.116 87 D HA -0.270 4.371 4.640 0.001 0.000 0.193 87 D C 2.031 178.360 176.300 0.047 0.000 0.998 87 D CA 1.708 55.704 54.000 -0.006 0.000 0.836 87 D CB -0.020 40.795 40.800 0.026 0.000 0.951 87 D HN 0.276 nan 8.370 nan 0.000 0.449 88 Y N 1.588 121.821 120.300 -0.112 0.000 2.097 88 Y HA -0.170 4.381 4.550 0.001 0.000 0.282 88 Y C 2.155 178.038 175.900 -0.028 0.000 1.152 88 Y CA 1.561 59.630 58.100 -0.052 0.000 1.136 88 Y CB -0.887 37.498 38.460 -0.124 0.000 0.975 88 Y HN -0.050 nan 8.280 nan 0.000 0.498 89 A N -0.754 121.737 122.820 -0.548 0.000 2.131 89 A HA -0.127 4.193 4.320 0.001 0.000 0.220 89 A C 2.031 179.425 177.584 -0.318 0.000 1.158 89 A CA 1.699 53.157 52.037 -0.966 0.000 0.665 89 A CB -0.946 17.291 19.000 -1.272 0.000 0.795 89 A HN 0.493 nan 8.150 nan 0.000 0.460 90 S N -0.628 114.978 115.700 -0.156 0.000 2.597 90 S HA 0.179 4.650 4.470 0.001 0.000 0.224 90 S C 0.350 174.915 174.600 -0.058 0.000 0.955 90 S CA -0.292 57.858 58.200 -0.083 0.000 0.933 90 S CB 0.119 63.272 63.200 -0.078 0.000 0.788 90 S HN 0.654 nan 8.310 nan 0.000 0.488 91 Q N 1.797 121.601 119.800 0.007 0.000 2.372 91 Q HA 0.426 4.766 4.340 0.001 0.000 0.259 91 Q C -1.224 174.702 176.000 -0.125 0.000 0.993 91 Q CA -0.357 55.436 55.803 -0.017 0.000 0.854 91 Q CB 1.730 30.553 28.738 0.142 0.000 1.231 91 Q HN 0.138 nan 8.270 nan 0.000 0.462 92 V N 3.979 123.724 119.914 -0.282 0.000 2.406 92 V HA 0.275 4.396 4.120 0.001 0.000 0.272 92 V C 0.142 176.113 176.094 -0.205 0.000 1.043 92 V CA -0.072 61.952 62.300 -0.461 0.000 0.915 92 V CB 0.983 32.183 31.823 -1.038 0.000 0.988 92 V HN 0.725 nan 8.190 nan 0.000 0.466 93 E N 2.389 122.580 120.200 -0.016 0.000 2.445 93 E HA 0.351 4.701 4.350 0.001 0.000 0.273 93 E C 0.572 177.256 176.600 0.141 0.000 0.961 93 E CA -0.657 55.780 56.400 0.061 0.000 0.807 93 E CB 1.994 31.762 29.700 0.114 0.000 1.362 93 E HN 0.479 nan 8.360 nan 0.000 0.453 94 S N 0.858 116.634 115.700 0.126 0.000 2.441 94 S HA -0.189 4.281 4.470 0.001 0.000 0.242 94 S C 0.840 175.569 174.600 0.214 0.000 1.018 94 S CA 1.848 60.141 58.200 0.154 0.000 0.988 94 S CB -0.295 62.986 63.200 0.134 0.000 0.778 94 S HN 0.553 nan 8.310 nan 0.000 0.498 95 D N -1.457 119.085 120.400 0.236 0.000 2.623 95 D HA 0.053 4.694 4.640 0.001 0.000 0.252 95 D C 0.631 177.100 176.300 0.281 0.000 1.294 95 D CA -0.645 53.506 54.000 0.251 0.000 0.824 95 D CB -0.838 40.084 40.800 0.204 0.000 1.070 95 D HN 0.490 nan 8.370 nan 0.000 0.487 96 W N 2.511 123.866 121.300 0.091 0.000 2.335 96 W HA -0.060 4.600 4.660 0.000 0.000 0.311 96 W C -1.099 175.513 176.519 0.155 0.000 1.213 96 W CA 1.927 59.287 57.345 0.024 0.000 1.274 96 W CB -1.035 28.364 29.460 -0.101 0.000 1.148 96 W HN 0.013 nan 8.180 nan 0.000 0.498 97 P HA -0.179 nan 4.420 nan 0.000 0.225 97 P C 1.800 179.199 177.300 0.164 0.000 1.148 97 P CA 1.508 64.706 63.100 0.163 0.000 0.779 97 P CB -0.256 31.680 31.700 0.393 0.000 0.780 98 L N -0.826 120.520 121.223 0.204 0.000 2.200 98 L HA -0.017 4.324 4.340 0.001 0.000 0.200 98 L C 2.448 179.365 176.870 0.079 0.000 1.072 98 L CA 1.987 56.940 54.840 0.187 0.000 0.787 98 L CB -0.780 41.387 42.059 0.180 0.000 0.957 98 L HN 0.079 nan 8.230 nan 0.000 0.459 99 T N -4.090 110.509 114.554 0.075 0.000 2.809 99 T HA -0.182 4.168 4.350 0.001 0.000 0.260 99 T C 1.595 176.228 174.700 -0.111 0.000 1.039 99 T CA 0.901 63.041 62.100 0.067 0.000 1.141 99 T CB -0.583 68.443 68.868 0.263 0.000 0.869 99 T HN 0.268 nan 8.240 nan 0.000 0.437 100 H N 1.163 119.957 119.070 -0.461 0.000 2.563 100 H HA 0.385 4.941 4.556 0.000 0.000 0.272 100 H C 2.158 177.210 175.328 -0.461 0.000 1.005 100 H CA -0.015 55.701 56.048 -0.555 0.000 1.171 100 H CB -0.755 28.601 29.762 -0.677 0.000 1.351 100 H HN 0.570 nan 8.280 nan 0.000 0.602 101 G N 0.174 108.838 108.800 -0.227 0.000 2.598 101 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 101 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 101 G C 1.507 176.348 174.900 -0.098 0.000 1.131 101 G CA 0.393 45.480 45.100 -0.023 0.000 0.785 101 G HN 0.519 nan 8.290 nan 0.000 0.539 102 Q N -0.402 119.182 119.800 -0.361 0.000 2.291 102 Q HA -0.062 4.279 4.340 0.001 0.000 0.206 102 Q C 1.348 177.009 176.000 -0.566 0.000 0.976 102 Q CA 0.924 56.440 55.803 -0.477 0.000 0.875 102 Q CB -0.279 27.947 28.738 -0.853 0.000 0.927 102 Q HN 0.461 nan 8.270 nan 0.000 0.450 103 F N -1.090 118.598 119.950 -0.437 0.000 2.789 103 F HA 0.166 4.694 4.527 0.000 0.000 0.300 103 F C 0.600 176.219 175.800 -0.302 0.000 1.132 103 F CA 0.102 57.806 58.000 -0.492 0.000 1.404 103 F CB 0.344 38.904 39.000 -0.734 0.000 1.114 103 F HN 0.052 nan 8.300 nan 0.000 0.584 104 F N -1.307 118.798 119.950 0.258 0.000 2.682 104 F HA 0.161 4.689 4.527 0.001 0.000 0.308 104 F C 1.952 177.814 175.800 0.104 0.000 1.093 104 F CA -0.042 58.147 58.000 0.314 0.000 1.244 104 F CB -0.377 38.788 39.000 0.275 0.000 1.052 104 F HN -0.046 nan 8.300 nan 0.000 0.573 105 S N -0.571 115.243 115.700 0.189 0.000 2.603 105 S HA 0.264 4.734 4.470 0.001 0.000 0.232 105 S C 0.465 175.109 174.600 0.073 0.000 1.016 105 S CA -0.291 57.974 58.200 0.108 0.000 0.976 105 S CB -0.472 62.787 63.200 0.099 0.000 0.921 105 S HN 0.080 nan 8.310 nan 0.000 0.516 106 I N 2.661 123.271 120.570 0.066 0.000 2.845 106 I HA 0.047 4.217 4.170 0.001 0.000 0.296 106 I C 0.088 176.227 176.117 0.037 0.000 1.216 106 I CA 0.359 61.700 61.300 0.069 0.000 1.438 106 I CB 0.356 38.394 38.000 0.063 0.000 1.342 106 I HN 0.361 nan 8.210 nan 0.000 0.577 107 L N 9.101 130.349 121.223 0.043 0.000 2.301 107 L HA 0.470 4.810 4.340 0.001 0.000 0.278 107 L C -2.371 174.516 176.870 0.028 0.000 1.022 107 L CA -1.727 53.125 54.840 0.020 0.000 0.854 107 L CB 1.429 43.493 42.059 0.009 0.000 1.226 107 L HN 0.313 nan 8.230 nan 0.000 0.429 108 P HA 0.151 nan 4.420 nan 0.000 0.271 108 P C 0.105 177.437 177.300 0.053 0.000 1.220 108 P CA 0.147 63.273 63.100 0.043 0.000 0.768 108 P CB 1.513 33.231 31.700 0.031 0.000 0.848 109 I N 2.074 122.687 120.570 0.073 0.000 4.244 109 I HA 0.219 4.389 4.170 0.001 0.000 0.318 109 I C -0.368 175.872 176.117 0.205 0.000 1.282 109 I CA 0.207 61.556 61.300 0.081 0.000 1.276 109 I CB 0.490 38.464 38.000 -0.042 0.000 1.183 109 I HN 0.267 nan 8.210 nan 0.000 0.431 110 Y N 0.374 120.702 120.300 0.046 0.000 2.294 110 Y HA 0.367 4.917 4.550 0.000 0.000 0.316 110 Y C -2.192 173.765 175.900 0.096 0.000 1.265 110 Y CA -1.230 56.913 58.100 0.071 0.000 1.149 110 Y CB 0.936 39.439 38.460 0.071 0.000 1.293 110 Y HN -0.170 nan 8.280 nan 0.000 0.416 111 D N 3.459 123.598 120.400 -0.434 0.000 2.620 111 D HA 0.220 4.860 4.640 0.001 0.000 0.252 111 D C 0.353 176.417 176.300 -0.392 0.000 1.207 111 D CA 0.320 54.160 54.000 -0.267 0.000 0.884 111 D CB 2.053 42.803 40.800 -0.084 0.000 1.262 111 D HN 0.574 nan 8.370 nan 0.000 0.552 112 S N 1.694 117.258 115.700 -0.226 0.000 2.522 112 S HA 0.160 4.631 4.470 0.001 0.000 0.227 112 S C 1.182 175.759 174.600 -0.039 0.000 0.986 112 S CA 0.581 58.714 58.200 -0.112 0.000 0.929 112 S CB 0.372 63.592 63.200 0.034 0.000 0.769 112 S HN 0.483 nan 8.310 nan 0.000 0.529 113 G N -0.836 107.836 108.800 -0.212 0.000 5.602 113 G HA2 0.473 4.434 3.960 0.001 0.000 0.197 113 G HA3 0.473 4.434 3.960 0.001 0.000 0.197 113 G C 0.591 175.095 174.900 -0.660 0.000 0.705 113 G CA -0.012 44.797 45.100 -0.485 0.000 0.662 113 G HN 1.255 nan 8.290 nan 0.000 0.365 114 G N -0.258 108.305 108.800 -0.395 0.000 2.176 114 G HA2 -0.382 3.578 3.960 0.001 0.000 0.252 114 G HA3 -0.382 3.578 3.960 0.001 0.000 0.252 114 G C 0.872 175.632 174.900 -0.235 0.000 1.024 114 G CA 0.799 45.749 45.100 -0.249 0.000 0.755 114 G HN 0.497 nan 8.290 nan 0.000 0.507 115 Y N -0.140 120.154 120.300 -0.009 0.000 2.207 115 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 115 Y C 2.923 178.834 175.900 0.018 0.000 1.156 115 Y CA 1.774 59.878 58.100 0.007 0.000 1.182 115 Y CB -0.441 38.029 38.460 0.016 0.000 0.979 115 Y HN 0.411 nan 8.280 nan 0.000 0.521 116 L N -0.540 120.780 121.223 0.161 0.000 2.083 116 L HA -0.178 4.162 4.340 0.001 0.000 0.209 116 L C 2.485 179.419 176.870 0.107 0.000 1.083 116 L CA 1.336 56.247 54.840 0.117 0.000 0.752 116 L CB -0.460 41.654 42.059 0.091 0.000 0.899 116 L HN 0.214 nan 8.230 nan 0.000 0.433 117 E N 0.404 120.651 120.200 0.079 0.000 2.072 117 E HA -0.213 4.137 4.350 0.001 0.000 0.191 117 E C 2.179 178.870 176.600 0.151 0.000 0.985 117 E CA 0.910 57.388 56.400 0.130 0.000 0.801 117 E CB 0.072 29.821 29.700 0.082 0.000 0.750 117 E HN 0.347 nan 8.360 nan 0.000 0.452 118 K N 0.505 120.949 120.400 0.073 0.000 2.034 118 K HA -0.187 4.133 4.320 0.001 0.000 0.214 118 K C 2.196 178.813 176.600 0.028 0.000 1.051 118 K CA 1.535 57.848 56.287 0.044 0.000 0.931 118 K CB -0.169 32.356 32.500 0.042 0.000 0.715 118 K HN -0.029 nan 8.250 nan 0.000 0.446 119 V N 0.514 120.450 119.914 0.037 0.000 2.231 119 V HA -0.300 3.820 4.120 0.001 0.000 0.248 119 V C 2.114 178.167 176.094 -0.069 0.000 1.054 119 V CA 2.189 64.458 62.300 -0.052 0.000 1.015 119 V CB -0.681 31.134 31.823 -0.014 0.000 0.638 119 V HN 0.377 nan 8.190 nan 0.000 0.444 120 Y N 0.892 121.151 120.300 -0.069 0.000 2.114 120 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 120 Y C 2.709 178.631 175.900 0.037 0.000 1.165 120 Y CA 2.038 60.125 58.100 -0.022 0.000 1.148 120 Y CB -0.477 38.024 38.460 0.069 0.000 0.972 120 Y HN 0.252 nan 8.280 nan 0.000 0.504 121 Q N -0.461 119.300 119.800 -0.066 0.000 2.061 121 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 121 Q C 2.236 178.160 176.000 -0.126 0.000 0.984 121 Q CA 2.288 58.009 55.803 -0.136 0.000 0.846 121 Q CB -0.950 27.786 28.738 -0.003 0.000 0.902 121 Q HN 0.527 nan 8.270 nan 0.000 0.421 122 T N 1.371 115.857 114.554 -0.113 0.000 2.720 122 T HA -0.129 4.221 4.350 0.001 0.000 0.268 122 T C 1.863 176.483 174.700 -0.133 0.000 1.037 122 T CA 1.482 63.510 62.100 -0.120 0.000 1.144 122 T CB -0.248 68.527 68.868 -0.155 0.000 0.864 122 T HN 0.419 nan 8.240 nan 0.000 0.444 123 A N 1.530 124.218 122.820 -0.220 0.000 1.930 123 A HA -0.052 4.269 4.320 0.001 0.000 0.217 123 A C 2.230 179.888 177.584 0.123 0.000 1.175 123 A CA 1.498 53.425 52.037 -0.184 0.000 0.627 123 A CB -0.453 18.231 19.000 -0.526 0.000 0.815 123 A HN 0.403 nan 8.150 nan 0.000 0.443 124 K N 0.345 120.781 120.400 0.060 0.000 2.288 124 K HA -0.008 4.312 4.320 0.001 0.000 0.201 124 K C -0.038 176.615 176.600 0.088 0.000 1.048 124 K CA 1.172 57.545 56.287 0.143 0.000 0.956 124 K CB -0.061 32.349 32.500 -0.150 0.000 0.746 124 K HN 0.390 nan 8.250 nan 0.000 0.461 125 S N 1.619 117.344 115.700 0.041 0.000 3.208 125 S HA 0.202 4.672 4.470 0.001 0.000 0.195 125 S C -0.460 174.178 174.600 0.063 0.000 1.394 125 S CA -0.630 57.593 58.200 0.038 0.000 1.127 125 S CB 0.791 63.991 63.200 0.000 0.000 1.282 125 S HN -0.042 nan 8.310 nan 0.000 0.513 126 V N 2.054 122.054 119.914 0.144 0.000 2.509 126 V HA 0.224 4.344 4.120 0.001 0.000 0.284 126 V C 0.624 176.846 176.094 0.213 0.000 1.047 126 V CA -0.790 61.594 62.300 0.140 0.000 0.952 126 V CB 1.331 33.210 31.823 0.094 0.000 0.988 126 V HN 0.567 nan 8.190 nan 0.000 0.469 127 E N 2.284 122.540 120.200 0.093 0.000 2.392 127 E HA 0.227 4.577 4.350 0.001 0.000 0.264 127 E C 1.058 177.789 176.600 0.218 0.000 1.024 127 E CA 0.293 56.749 56.400 0.093 0.000 0.903 127 E CB 1.223 30.933 29.700 0.016 0.000 0.963 127 E HN 0.807 nan 8.360 nan 0.000 0.432 128 A N 3.203 126.126 122.820 0.172 0.000 1.940 128 A HA -0.285 4.035 4.320 0.001 0.000 0.219 128 A C 2.053 179.783 177.584 0.244 0.000 1.176 128 A CA 1.713 53.880 52.037 0.217 0.000 0.631 128 A CB -0.341 18.695 19.000 0.059 0.000 0.814 128 A HN 0.614 nan 8.150 nan 0.000 0.446 129 Q N -0.346 119.518 119.800 0.107 0.000 2.077 129 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 129 Q C 2.037 178.080 176.000 0.071 0.000 0.989 129 Q CA 2.664 58.502 55.803 0.058 0.000 0.853 129 Q CB -1.236 27.494 28.738 -0.013 0.000 0.907 129 Q HN 0.538 nan 8.270 nan 0.000 0.418 130 T N 0.026 114.561 114.554 -0.032 0.000 2.649 130 T HA -0.210 4.141 4.350 0.001 0.000 0.268 130 T C 1.239 175.755 174.700 -0.306 0.000 1.036 130 T CA 1.814 63.782 62.100 -0.219 0.000 1.157 130 T CB -0.467 68.172 68.868 -0.382 0.000 0.861 130 T HN 0.354 nan 8.240 nan 0.000 0.445 131 F N -0.063 119.806 119.950 -0.135 0.000 2.325 131 F HA -0.013 4.514 4.527 0.001 0.000 0.299 131 F C 2.437 178.192 175.800 -0.076 0.000 1.090 131 F CA 0.927 58.822 58.000 -0.175 0.000 1.392 131 F CB -0.399 38.480 39.000 -0.202 0.000 1.053 131 F HN 0.316 nan 8.300 nan 0.000 0.521 132 H N 0.668 119.805 119.070 0.113 0.000 2.284 132 H HA -0.117 4.440 4.556 0.000 0.000 0.304 132 H C 1.523 176.873 175.328 0.037 0.000 1.069 132 H CA 1.887 58.010 56.048 0.125 0.000 1.327 132 H CB -0.281 29.598 29.762 0.195 0.000 1.387 132 H HN 0.068 nan 8.280 nan 0.000 0.498 133 D N 0.727 121.253 120.400 0.210 0.000 2.149 133 D HA -0.154 4.486 4.640 0.001 0.000 0.194 133 D C 2.131 178.432 176.300 0.002 0.000 1.001 133 D CA 1.462 55.523 54.000 0.101 0.000 0.849 133 D CB -0.499 40.326 40.800 0.042 0.000 0.939 133 D HN 0.490 nan 8.370 nan 0.000 0.449 134 A N -0.076 122.715 122.820 -0.048 0.000 1.968 134 A HA -0.052 4.269 4.320 0.001 0.000 0.217 134 A C 2.329 179.878 177.584 -0.058 0.000 1.169 134 A CA 0.577 52.574 52.037 -0.066 0.000 0.638 134 A CB -0.458 18.464 19.000 -0.131 0.000 0.812 134 A HN 0.177 nan 8.150 nan 0.000 0.446 135 I N -0.607 119.886 120.570 -0.128 0.000 2.193 135 I HA -0.288 3.882 4.170 0.001 0.000 0.240 135 I C 2.510 178.561 176.117 -0.109 0.000 1.084 135 I CA 1.096 62.282 61.300 -0.191 0.000 1.365 135 I CB -0.410 37.248 38.000 -0.570 0.000 1.064 135 I HN 0.389 nan 8.210 nan 0.000 0.410 136 C N 0.714 119.947 119.300 -0.112 0.000 2.388 136 C HA -0.263 4.198 4.460 0.001 0.000 0.277 136 C C 3.153 178.140 174.990 -0.005 0.000 1.210 136 C CA 0.997 59.995 59.018 -0.035 0.000 1.743 136 C CB -1.540 26.201 27.740 0.001 0.000 2.047 136 C HN 0.627 nan 8.230 nan 0.000 0.458 137 A N 0.218 123.037 122.820 -0.002 0.000 1.873 137 A HA -0.251 4.070 4.320 0.001 0.000 0.218 137 A C 2.188 179.787 177.584 0.025 0.000 1.193 137 A CA 2.156 54.198 52.037 0.007 0.000 0.629 137 A CB -0.972 18.033 19.000 0.007 0.000 0.826 137 A HN 0.663 nan 8.150 nan 0.000 0.447 138 L N -0.707 120.539 121.223 0.037 0.000 2.089 138 L HA -0.246 4.094 4.340 0.001 0.000 0.213 138 L C 2.329 179.259 176.870 0.101 0.000 1.079 138 L CA 1.851 56.735 54.840 0.074 0.000 0.758 138 L CB -0.259 41.853 42.059 0.088 0.000 0.891 138 L HN 0.506 nan 8.230 nan 0.000 0.433 139 I N -1.861 118.767 120.570 0.096 0.000 2.193 139 I HA -0.247 3.923 4.170 0.001 0.000 0.240 139 I C 2.340 178.554 176.117 0.160 0.000 1.084 139 I CA 1.033 62.430 61.300 0.162 0.000 1.365 139 I CB -0.382 37.695 38.000 0.128 0.000 1.064 139 I HN -0.010 nan 8.210 nan 0.000 0.410 140 V N 1.123 121.059 119.914 0.037 0.000 2.220 140 V HA -0.297 3.823 4.120 0.001 0.000 0.246 140 V C 2.380 178.474 176.094 0.000 0.000 1.049 140 V CA 2.261 64.520 62.300 -0.068 0.000 1.003 140 V CB -0.779 30.985 31.823 -0.099 0.000 0.634 140 V HN 0.468 nan 8.190 nan 0.000 0.444 141 E N -0.623 119.580 120.200 0.005 0.000 2.204 141 E HA -0.165 4.185 4.350 0.001 0.000 0.194 141 E C 1.754 178.328 176.600 -0.043 0.000 0.989 141 E CA 1.257 57.656 56.400 -0.003 0.000 0.824 141 E CB 0.046 29.749 29.700 0.005 0.000 0.756 141 E HN 0.734 nan 8.360 nan 0.000 0.477 142 E N 0.351 120.528 120.200 -0.039 0.000 2.645 142 E HA 0.128 4.479 4.350 0.001 0.000 0.198 142 E C 2.038 178.425 176.600 -0.355 0.000 1.091 142 E CA -0.339 55.917 56.400 -0.240 0.000 1.096 142 E CB -0.204 29.463 29.700 -0.053 0.000 2.013 142 E HN -0.062 nan 8.360 nan 0.000 0.537 143 L N 1.008 122.271 121.223 0.067 0.000 2.054 143 L HA -0.272 4.068 4.340 0.001 0.000 0.220 143 L C 2.543 179.464 176.870 0.084 0.000 1.081 143 L CA 1.478 56.512 54.840 0.323 0.000 0.780 143 L CB -0.501 41.911 42.059 0.589 0.000 0.893 143 L HN 0.159 nan 8.230 nan 0.000 0.438 144 F N 0.661 120.609 119.950 -0.003 0.000 2.065 144 F HA -0.289 4.238 4.527 0.000 0.000 0.298 144 F C 2.592 178.185 175.800 -0.344 0.000 1.112 144 F CA 2.183 60.105 58.000 -0.130 0.000 1.212 144 F CB -0.261 38.766 39.000 0.044 0.000 0.975 144 F HN 0.077 nan 8.300 nan 0.000 0.476 145 E N -1.001 119.116 120.200 -0.138 0.000 2.049 145 E HA -0.283 4.067 4.350 0.001 0.000 0.198 145 E C 2.312 178.748 176.600 -0.272 0.000 1.007 145 E CA 1.937 58.200 56.400 -0.229 0.000 0.809 145 E CB -0.382 29.197 29.700 -0.202 0.000 0.749 145 E HN 0.452 nan 8.360 nan 0.000 0.450 146 Y N 0.261 120.489 120.300 -0.119 0.000 2.114 146 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 146 Y C 2.338 177.905 175.900 -0.554 0.000 1.165 146 Y CA 0.937 58.991 58.100 -0.077 0.000 1.148 146 Y CB -1.391 37.180 38.460 0.185 0.000 0.972 146 Y HN 0.144 nan 8.280 nan 0.000 0.504 147 A N 0.461 122.632 122.820 -1.081 0.000 1.896 147 A HA -0.268 4.053 4.320 0.001 0.000 0.220 147 A C 2.700 179.307 177.584 -1.630 0.000 1.206 147 A CA 2.528 53.145 52.037 -2.366 0.000 0.647 147 A CB -1.571 16.132 19.000 -2.161 0.000 0.828 147 A HN 0.507 nan 8.150 nan 0.000 0.455 148 G N -0.427 107.806 108.800 -0.946 0.000 2.511 148 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 148 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 148 G C 1.630 176.311 174.900 -0.366 0.000 1.218 148 G CA 1.174 45.932 45.100 -0.570 0.000 0.788 148 G HN 0.622 nan 8.290 nan 0.000 0.560 149 K N -0.057 120.223 120.400 -0.199 0.000 2.074 149 K HA -0.185 4.135 4.320 0.001 0.000 0.209 149 K C 2.301 178.936 176.600 0.058 0.000 1.048 149 K CA 1.780 58.077 56.287 0.016 0.000 0.926 149 K CB -0.404 32.230 32.500 0.223 0.000 0.713 149 K HN 0.689 nan 8.250 nan 0.000 0.444 150 W N 1.961 123.252 121.300 -0.016 0.000 2.425 150 W HA -0.027 4.633 4.660 0.001 0.000 0.277 150 W C 1.373 177.861 176.519 -0.052 0.000 1.231 150 W CA 0.434 57.753 57.345 -0.043 0.000 1.248 150 W CB -0.370 29.045 29.460 -0.074 0.000 1.117 150 W HN -0.161 nan 8.180 nan 0.000 0.568 151 R N 0.422 120.777 120.500 -0.242 0.000 2.148 151 R HA -0.052 4.288 4.340 0.001 0.000 0.223 151 R C 1.861 178.138 176.300 -0.038 0.000 1.088 151 R CA 1.253 57.280 56.100 -0.121 0.000 0.985 151 R CB -0.549 29.577 30.300 -0.291 0.000 0.880 151 R HN 0.172 nan 8.270 nan 0.000 0.451 152 N N 0.935 119.607 118.700 -0.046 0.000 2.300 152 N HA -0.004 4.736 4.740 0.001 0.000 0.179 152 N C 1.754 177.288 175.510 0.040 0.000 1.016 152 N CA 0.831 53.877 53.050 -0.008 0.000 0.876 152 N CB 0.081 38.560 38.487 -0.014 0.000 0.979 152 N HN 0.166 nan 8.380 nan 0.000 0.432 153 I N 0.925 121.546 120.570 0.085 0.000 2.208 153 I HA -0.288 3.882 4.170 0.001 0.000 0.245 153 I C 2.591 178.754 176.117 0.077 0.000 1.097 153 I CA 0.922 62.285 61.300 0.105 0.000 1.363 153 I CB -0.107 37.983 38.000 0.151 0.000 1.051 153 I HN 0.142 nan 8.210 nan 0.000 0.413 154 R N 0.449 121.000 120.500 0.086 0.000 2.127 154 R HA -0.215 4.126 4.340 0.001 0.000 0.228 154 R C 2.299 178.625 176.300 0.043 0.000 1.125 154 R CA 2.399 58.538 56.100 0.066 0.000 0.904 154 R CB -0.625 29.724 30.300 0.082 0.000 0.831 154 R HN 0.110 nan 8.270 nan 0.000 0.431 155 V N 0.894 120.829 119.914 0.036 0.000 2.225 155 V HA -0.339 3.781 4.120 0.001 0.000 0.252 155 V C 1.852 177.957 176.094 0.019 0.000 1.055 155 V CA 2.592 64.904 62.300 0.021 0.000 1.032 155 V CB -0.505 31.324 31.823 0.010 0.000 0.655 155 V HN 0.681 nan 8.190 nan 0.000 0.458 156 Q N -0.594 119.218 119.800 0.020 0.000 2.157 156 Q HA 0.483 4.823 4.340 0.001 0.000 0.229 156 Q C 0.551 176.565 176.000 0.023 0.000 0.827 156 Q CA 0.423 56.236 55.803 0.017 0.000 1.055 156 Q CB 0.736 29.479 28.738 0.009 0.000 1.157 156 Q HN 0.703 nan 8.270 nan 0.000 0.482 157 G N 2.161 110.982 108.800 0.035 0.000 2.860 157 G HA2 -0.191 3.769 3.960 0.001 0.000 0.553 157 G HA3 -0.191 3.769 3.960 0.001 0.000 0.553 157 G C -3.003 171.930 174.900 0.056 0.000 1.439 157 G CA -0.463 44.663 45.100 0.044 0.000 0.879 157 G HN 0.305 nan 8.290 nan 0.000 0.545 158 P HA 0.407 nan 4.420 nan 0.000 0.292 158 P C 0.768 178.134 177.300 0.110 0.000 1.300 158 P CA 0.161 63.304 63.100 0.072 0.000 0.900 158 P CB 1.524 33.259 31.700 0.059 0.000 1.139 159 T N -3.840 110.754 114.554 0.068 0.000 3.113 159 T HA -0.066 4.285 4.350 0.001 0.000 0.256 159 T C 1.285 176.017 174.700 0.053 0.000 1.131 159 T CA 1.149 63.279 62.100 0.049 0.000 1.074 159 T CB -1.381 67.493 68.868 0.008 0.000 0.944 159 T HN 0.481 nan 8.240 nan 0.000 0.516 160 T N -1.316 113.285 114.554 0.077 0.000 3.098 160 T HA 0.053 4.403 4.350 0.001 0.000 0.266 160 T C 1.170 175.966 174.700 0.160 0.000 1.145 160 T CA 0.148 62.295 62.100 0.079 0.000 1.092 160 T CB -0.603 68.300 68.868 0.060 0.000 0.908 160 T HN 0.341 nan 8.240 nan 0.000 0.526 161 F N 0.202 120.144 119.950 -0.014 0.000 2.717 161 F HA 0.472 5.000 4.527 0.001 0.000 0.297 161 F C 1.449 177.240 175.800 -0.016 0.000 1.113 161 F CA -1.277 56.718 58.000 -0.008 0.000 1.319 161 F CB -0.306 38.699 39.000 0.009 0.000 1.097 161 F HN 0.046 nan 8.300 nan 0.000 0.595 162 L N 2.069 123.267 121.223 -0.042 0.000 2.043 162 L HA -0.090 4.250 4.340 0.001 0.000 0.212 162 L C -0.759 175.966 176.870 -0.240 0.000 1.075 162 L CA 2.371 57.107 54.840 -0.173 0.000 0.752 162 L CB -1.813 40.185 42.059 -0.102 0.000 0.891 162 L HN -0.013 nan 8.230 nan 0.000 0.432 163 P HA -0.054 nan 4.420 nan 0.000 0.217 163 P C 1.723 178.904 177.300 -0.199 0.000 1.151 163 P CA 1.433 64.429 63.100 -0.174 0.000 0.828 163 P CB -0.008 31.623 31.700 -0.115 0.000 0.788 164 S N -0.175 115.399 115.700 -0.210 0.000 2.371 164 S HA -0.094 4.376 4.470 0.001 0.000 0.224 164 S C 1.823 176.194 174.600 -0.382 0.000 1.029 164 S CA 0.707 58.779 58.200 -0.213 0.000 0.978 164 S CB -1.294 61.875 63.200 -0.052 0.000 0.833 164 S HN 0.045 nan 8.310 nan 0.000 0.466 165 L N 2.222 123.023 121.223 -0.704 0.000 2.012 165 L HA -0.150 4.190 4.340 0.001 0.000 0.210 165 L C 2.309 178.927 176.870 -0.420 0.000 1.073 165 L CA 1.921 56.361 54.840 -0.668 0.000 0.748 165 L CB -1.451 40.157 42.059 -0.752 0.000 0.891 165 L HN 0.229 nan 8.230 nan 0.000 0.431 166 T N -1.029 113.316 114.554 -0.349 0.000 2.624 166 T HA -0.254 4.096 4.350 0.001 0.000 0.268 166 T C 1.930 176.477 174.700 -0.256 0.000 1.041 166 T CA 2.022 63.947 62.100 -0.290 0.000 1.159 166 T CB -0.662 68.044 68.868 -0.270 0.000 0.863 166 T HN 0.225 nan 8.240 nan 0.000 0.434 167 V N 1.314 121.092 119.914 -0.227 0.000 2.252 167 V HA -0.288 3.833 4.120 0.001 0.000 0.249 167 V C 2.684 178.670 176.094 -0.181 0.000 1.056 167 V CA 1.953 64.146 62.300 -0.178 0.000 1.022 167 V CB -0.780 30.961 31.823 -0.137 0.000 0.641 167 V HN 0.497 nan 8.190 nan 0.000 0.445 168 Q N -0.632 119.027 119.800 -0.236 0.000 2.045 168 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 168 Q C 2.283 178.092 176.000 -0.318 0.000 0.991 168 Q CA 2.493 58.131 55.803 -0.275 0.000 0.851 168 Q CB -0.373 28.108 28.738 -0.430 0.000 0.911 168 Q HN 0.588 nan 8.270 nan 0.000 0.418 169 V N 0.662 120.333 119.914 -0.405 0.000 2.332 169 V HA -0.309 3.811 4.120 0.001 0.000 0.248 169 V C 2.232 178.307 176.094 -0.032 0.000 1.055 169 V CA 1.799 63.989 62.300 -0.183 0.000 1.038 169 V CB -1.159 30.610 31.823 -0.090 0.000 0.651 169 V HN 0.448 nan 8.190 nan 0.000 0.450 170 A N -0.560 122.182 122.820 -0.129 0.000 1.940 170 A HA -0.228 4.093 4.320 0.001 0.000 0.219 170 A C 2.248 179.859 177.584 0.044 0.000 1.176 170 A CA 2.100 54.068 52.037 -0.115 0.000 0.631 170 A CB -0.456 18.416 19.000 -0.213 0.000 0.814 170 A HN 0.401 nan 8.150 nan 0.000 0.446 171 M N -0.520 119.081 119.600 0.002 0.000 2.077 171 M HA -0.082 4.398 4.480 0.001 0.000 0.261 171 M C 2.599 178.964 176.300 0.107 0.000 1.070 171 M CA 1.591 56.911 55.300 0.032 0.000 1.125 171 M CB -1.652 30.956 32.600 0.014 0.000 1.339 171 M HN 0.474 nan 8.290 nan 0.000 0.409 172 A N 0.315 123.227 122.820 0.153 0.000 1.903 172 A HA -0.137 4.183 4.320 0.001 0.000 0.219 172 A C 2.403 180.128 177.584 0.235 0.000 1.191 172 A CA 2.347 54.539 52.037 0.259 0.000 0.638 172 A CB -1.597 17.660 19.000 0.428 0.000 0.823 172 A HN 0.551 nan 8.150 nan 0.000 0.451 173 G N -0.896 108.058 108.800 0.257 0.000 2.422 173 G HA2 0.024 3.984 3.960 0.001 0.000 0.218 173 G HA3 0.024 3.984 3.960 0.001 0.000 0.218 173 G C 1.710 176.532 174.900 -0.130 0.000 1.146 173 G CA 1.402 46.573 45.100 0.118 0.000 0.769 173 G HN 0.879 nan 8.290 nan 0.000 0.547 174 A N 0.570 123.387 122.820 -0.004 0.000 1.972 174 A HA 0.030 4.350 4.320 0.001 0.000 0.219 174 A C 2.369 180.072 177.584 0.199 0.000 1.169 174 A CA 1.786 53.836 52.037 0.023 0.000 0.635 174 A CB -0.275 18.695 19.000 -0.050 0.000 0.810 174 A HN 0.313 nan 8.150 nan 0.000 0.446 175 M N -1.127 118.596 119.600 0.204 0.000 2.319 175 M HA 0.000 4.481 4.480 0.001 0.000 0.265 175 M C 2.030 178.475 176.300 0.242 0.000 1.068 175 M CA 0.854 56.333 55.300 0.298 0.000 1.118 175 M CB -1.218 31.532 32.600 0.250 0.000 1.395 175 M HN 0.459 nan 8.290 nan 0.000 0.435 176 L N 0.777 122.080 121.223 0.133 0.000 2.027 176 L HA -0.089 4.251 4.340 0.001 0.000 0.206 176 L C 2.134 179.056 176.870 0.087 0.000 1.074 176 L CA 1.623 56.493 54.840 0.050 0.000 0.745 176 L CB -0.638 41.373 42.059 -0.080 0.000 0.898 176 L HN 0.090 nan 8.230 nan 0.000 0.433 177 I N -0.220 120.387 120.570 0.062 0.000 2.113 177 I HA -0.224 3.946 4.170 0.001 0.000 0.238 177 I C 2.530 178.857 176.117 0.351 0.000 1.070 177 I CA 1.806 63.219 61.300 0.188 0.000 1.332 177 I CB -1.160 36.914 38.000 0.123 0.000 1.044 177 I HN 0.365 nan 8.210 nan 0.000 0.402 178 G N 0.364 109.378 108.800 0.357 0.000 2.476 178 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 178 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 178 G C 1.735 176.825 174.900 0.315 0.000 1.164 178 G CA 0.804 46.076 45.100 0.286 0.000 0.768 178 G HN 0.302 nan 8.290 nan 0.000 0.560 179 L N -0.417 120.994 121.223 0.313 0.000 2.083 179 L HA -0.119 4.222 4.340 0.001 0.000 0.209 179 L C 2.647 179.589 176.870 0.119 0.000 1.083 179 L CA 1.559 56.544 54.840 0.241 0.000 0.752 179 L CB -0.463 41.701 42.059 0.174 0.000 0.899 179 L HN 0.356 nan 8.230 nan 0.000 0.433 180 H N -0.156 118.929 119.070 0.025 0.000 2.267 180 H HA -0.208 4.349 4.556 0.000 0.000 0.297 180 H C 1.897 177.139 175.328 -0.143 0.000 1.080 180 H CA 2.143 58.160 56.048 -0.053 0.000 1.278 180 H CB -0.205 29.572 29.762 0.025 0.000 1.365 180 H HN 0.356 nan 8.280 nan 0.000 0.489 181 H N 0.757 119.777 119.070 -0.083 0.000 2.547 181 H HA 0.173 4.730 4.556 0.001 0.000 0.266 181 H C 0.380 175.589 175.328 -0.197 0.000 0.988 181 H CA 0.464 56.395 56.048 -0.194 0.000 1.147 181 H CB 0.231 29.967 29.762 -0.042 0.000 1.365 181 H HN 0.294 nan 8.280 nan 0.000 0.589 182 R N -0.727 119.682 120.500 -0.152 0.000 3.758 182 R HA -0.192 4.148 4.340 0.001 0.000 0.299 182 R C -0.724 175.682 176.300 0.176 0.000 1.182 182 R CA 0.690 56.668 56.100 -0.203 0.000 0.809 182 R CB -3.227 26.650 30.300 -0.706 0.000 1.249 182 R HN 0.338 nan 8.270 nan 0.000 0.497 183 I N 0.219 120.907 120.570 0.196 0.000 2.577 183 I HA 0.300 4.470 4.170 0.001 0.000 0.300 183 I C 0.738 176.852 176.117 -0.005 0.000 0.990 183 I CA -0.638 60.683 61.300 0.035 0.000 1.283 183 I CB 1.587 39.495 38.000 -0.153 0.000 1.411 183 I HN -0.011 nan 8.210 nan 0.000 0.515 184 C N 3.776 122.964 119.300 -0.187 0.000 2.417 184 C HA 0.522 4.982 4.460 0.001 0.000 0.324 184 C C -0.321 174.491 174.990 -0.297 0.000 1.240 184 C CA -0.711 58.139 59.018 -0.280 0.000 1.632 184 C CB 0.624 28.260 27.740 -0.173 0.000 2.241 184 C HN 0.491 nan 8.230 nan 0.000 0.499 185 Y N 1.453 121.779 120.300 0.043 0.000 2.304 185 Y HA 0.270 4.820 4.550 0.000 0.000 0.327 185 Y C 1.986 177.908 175.900 0.038 0.000 1.209 185 Y CA 0.118 58.247 58.100 0.049 0.000 1.299 185 Y CB 0.706 39.201 38.460 0.057 0.000 1.249 185 Y HN 0.889 nan 8.280 nan 0.000 0.519 186 T N -1.769 112.900 114.554 0.192 0.000 2.502 186 T HA -0.163 4.188 4.350 0.001 0.000 0.258 186 T C 0.924 175.690 174.700 0.109 0.000 1.146 186 T CA 1.630 63.800 62.100 0.118 0.000 1.208 186 T CB -0.603 68.322 68.868 0.095 0.000 0.864 186 T HN 0.641 nan 8.240 nan 0.000 0.402 187 T N -1.081 113.534 114.554 0.103 0.000 2.841 187 T HA 0.476 4.827 4.350 0.001 0.000 0.276 187 T C 1.336 176.082 174.700 0.077 0.000 1.003 187 T CA -0.072 62.073 62.100 0.076 0.000 0.995 187 T CB 1.522 70.418 68.868 0.048 0.000 1.260 187 T HN 0.304 nan 8.240 nan 0.000 0.581 188 S N 0.598 116.328 115.700 0.050 0.000 2.406 188 S HA 0.071 4.542 4.470 0.001 0.000 0.228 188 S C 2.175 176.773 174.600 -0.003 0.000 1.020 188 S CA 0.845 59.062 58.200 0.028 0.000 0.965 188 S CB -0.530 62.687 63.200 0.028 0.000 0.798 188 S HN 0.790 nan 8.310 nan 0.000 0.488 189 A N 1.727 124.550 122.820 0.005 0.000 2.123 189 A HA 0.076 4.396 4.320 0.001 0.000 0.214 189 A C 2.164 179.741 177.584 -0.011 0.000 1.152 189 A CA 1.139 53.172 52.037 -0.007 0.000 0.728 189 A CB -0.434 18.567 19.000 0.002 0.000 0.814 189 A HN 0.553 nan 8.150 nan 0.000 0.464 190 S N -0.958 114.746 115.700 0.006 0.000 2.524 190 S HA 0.060 4.530 4.470 0.001 0.000 0.216 190 S C 1.526 176.118 174.600 -0.014 0.000 0.987 190 S CA 0.640 58.852 58.200 0.019 0.000 0.909 190 S CB -0.357 62.882 63.200 0.065 0.000 0.781 190 S HN 0.151 nan 8.310 nan 0.000 0.521 191 V N 2.892 122.745 119.914 -0.102 0.000 2.231 191 V HA -0.266 3.854 4.120 0.001 0.000 0.250 191 V C 2.516 178.415 176.094 -0.324 0.000 1.058 191 V CA 2.338 64.410 62.300 -0.381 0.000 1.022 191 V CB -0.973 30.614 31.823 -0.393 0.000 0.640 191 V HN 0.492 nan 8.190 nan 0.000 0.445 192 L N 0.311 121.433 121.223 -0.168 0.000 2.017 192 L HA -0.177 4.163 4.340 0.001 0.000 0.208 192 L C 2.795 179.636 176.870 -0.048 0.000 1.073 192 L CA 2.141 56.919 54.840 -0.104 0.000 0.745 192 L CB -1.296 40.700 42.059 -0.105 0.000 0.894 192 L HN 0.602 nan 8.230 nan 0.000 0.432 193 T N -2.954 111.579 114.554 -0.035 0.000 2.833 193 T HA -0.175 4.176 4.350 0.001 0.000 0.269 193 T C 1.538 176.266 174.700 0.047 0.000 1.054 193 T CA 1.322 63.422 62.100 0.000 0.000 1.135 193 T CB -0.276 68.592 68.868 -0.000 0.000 0.869 193 T HN 0.445 nan 8.240 nan 0.000 0.466 194 E N 1.270 121.519 120.200 0.081 0.000 2.190 194 E HA 0.250 4.601 4.350 0.001 0.000 0.191 194 E C 2.631 179.378 176.600 0.244 0.000 0.978 194 E CA 0.584 57.091 56.400 0.179 0.000 0.839 194 E CB -0.202 29.692 29.700 0.324 0.000 0.787 194 E HN 0.631 nan 8.360 nan 0.000 0.473 195 A N 1.348 124.297 122.820 0.215 0.000 1.873 195 A HA -0.102 4.219 4.320 0.001 0.000 0.215 195 A C 2.315 180.049 177.584 0.250 0.000 1.186 195 A CA 0.823 53.023 52.037 0.271 0.000 0.616 195 A CB -0.711 18.392 19.000 0.171 0.000 0.823 195 A HN 0.164 nan 8.150 nan 0.000 0.442 196 V N -0.384 119.659 119.914 0.216 0.000 3.330 196 V HA -0.123 3.997 4.120 0.001 0.000 0.273 196 V C 1.887 178.057 176.094 0.126 0.000 1.179 196 V CA 2.009 64.417 62.300 0.180 0.000 1.174 196 V CB -0.802 31.056 31.823 0.060 0.000 0.794 196 V HN 0.575 nan 8.190 nan 0.000 0.527 197 K N -1.450 119.022 120.400 0.120 0.000 2.350 197 K HA 0.150 4.470 4.320 0.001 0.000 0.196 197 K C 0.948 177.589 176.600 0.069 0.000 1.084 197 K CA -0.282 56.053 56.287 0.081 0.000 0.967 197 K CB 0.251 32.788 32.500 0.062 0.000 0.950 197 K HN 0.349 nan 8.250 nan 0.000 0.512 198 Q N 0.821 120.667 119.800 0.076 0.000 2.730 198 Q HA -0.071 4.269 4.340 0.001 0.000 0.255 198 Q C 1.182 177.238 176.000 0.092 0.000 1.155 198 Q CA 0.596 56.401 55.803 0.003 0.000 1.035 198 Q CB 0.377 29.122 28.738 0.012 0.000 1.335 198 Q HN 0.140 nan 8.270 nan 0.000 0.556 199 S N 0.513 116.271 115.700 0.098 0.000 2.294 199 S HA -0.043 4.427 4.470 0.001 0.000 0.203 199 S C 0.199 175.010 174.600 0.352 0.000 1.022 199 S CA 0.638 58.974 58.200 0.227 0.000 0.955 199 S CB -0.090 63.233 63.200 0.205 0.000 0.943 199 S HN 0.626 nan 8.310 nan 0.000 0.472 200 D N 2.463 123.179 120.400 0.527 0.000 2.551 200 D HA 0.319 4.960 4.640 0.001 0.000 0.223 200 D C -1.008 175.627 176.300 0.559 0.000 1.144 200 D CA -0.074 54.240 54.000 0.523 0.000 1.025 200 D CB 0.088 41.228 40.800 0.567 0.000 1.085 200 D HN 0.074 nan 8.370 nan 0.000 0.506 201 L N 2.813 124.250 121.223 0.358 0.000 2.305 201 L HA 0.286 4.626 4.340 0.001 0.000 0.281 201 L C -2.082 174.854 176.870 0.110 0.000 1.085 201 L CA -1.641 53.304 54.840 0.174 0.000 0.813 201 L CB 0.881 43.061 42.059 0.202 0.000 1.157 201 L HN 0.050 nan 8.230 nan 0.000 0.436 202 P HA 0.093 nan 4.420 nan 0.000 0.271 202 P C -0.475 176.941 177.300 0.193 0.000 1.216 202 P CA -0.312 62.739 63.100 -0.082 0.000 0.776 202 P CB 0.656 32.156 31.700 -0.334 0.000 0.881 203 S N 1.441 117.253 115.700 0.186 0.000 2.552 203 S HA 0.310 4.780 4.470 0.001 0.000 0.289 203 S C 1.594 176.358 174.600 0.272 0.000 1.304 203 S CA 1.328 59.641 58.200 0.188 0.000 1.063 203 S CB -0.911 62.373 63.200 0.140 0.000 0.848 203 S HN 0.873 nan 8.310 nan 0.000 0.499 204 G N 3.438 112.380 108.800 0.237 0.000 2.225 204 G HA2 -0.346 3.614 3.960 0.001 0.000 0.254 204 G HA3 -0.346 3.614 3.960 0.001 0.000 0.254 204 G C 0.616 175.666 174.900 0.249 0.000 0.988 204 G CA 0.656 45.919 45.100 0.273 0.000 0.625 204 G HN 0.772 nan 8.290 nan 0.000 0.527 205 Y N 1.704 122.091 120.300 0.145 0.000 2.060 205 Y HA -0.078 4.472 4.550 0.000 0.000 0.276 205 Y C 2.537 178.344 175.900 -0.155 0.000 1.127 205 Y CA 2.473 60.488 58.100 -0.143 0.000 1.104 205 Y CB -0.418 38.012 38.460 -0.050 0.000 0.983 205 Y HN 0.314 nan 8.280 nan 0.000 0.483 206 D N -1.119 119.205 120.400 -0.128 0.000 2.133 206 D HA -0.324 4.317 4.640 0.001 0.000 0.195 206 D C 2.166 178.317 176.300 -0.248 0.000 0.997 206 D CA 1.928 55.809 54.000 -0.199 0.000 0.840 206 D CB -0.615 40.172 40.800 -0.022 0.000 0.947 206 D HN 0.657 nan 8.370 nan 0.000 0.452 207 H N 0.138 119.057 119.070 -0.252 0.000 2.352 207 H HA -0.156 4.400 4.556 0.000 0.000 0.299 207 H C 2.452 177.534 175.328 -0.410 0.000 1.097 207 H CA 1.306 57.174 56.048 -0.301 0.000 1.311 207 H CB -0.107 29.543 29.762 -0.186 0.000 1.377 207 H HN 0.200 nan 8.280 nan 0.000 0.504 208 L N 0.674 121.661 121.223 -0.394 0.000 2.005 208 L HA -0.155 4.185 4.340 0.001 0.000 0.207 208 L C 2.926 179.532 176.870 -0.440 0.000 1.072 208 L CA 1.486 56.092 54.840 -0.390 0.000 0.744 208 L CB -1.061 40.704 42.059 -0.491 0.000 0.895 208 L HN 0.340 nan 8.230 nan 0.000 0.433 209 C N -0.549 118.387 119.300 -0.606 0.000 2.403 209 C HA -0.187 4.273 4.460 0.001 0.000 0.282 209 C C 2.763 177.546 174.990 -0.345 0.000 1.297 209 C CA 0.458 59.177 59.018 -0.498 0.000 1.785 209 C CB -0.962 26.431 27.740 -0.577 0.000 1.963 209 C HN 0.598 nan 8.230 nan 0.000 0.507 210 Q N -0.013 119.537 119.800 -0.417 0.000 2.002 210 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 210 Q C 1.970 177.780 176.000 -0.316 0.000 0.988 210 Q CA 1.697 57.253 55.803 -0.412 0.000 0.843 210 Q CB -0.835 27.542 28.738 -0.601 0.000 0.908 210 Q HN 0.617 nan 8.270 nan 0.000 0.420 211 F N 0.258 120.031 119.950 -0.296 0.000 2.046 211 F HA -0.192 4.336 4.527 0.001 0.000 0.297 211 F C 2.580 178.252 175.800 -0.213 0.000 1.123 211 F CA 0.813 58.661 58.000 -0.254 0.000 1.199 211 F CB -1.244 37.582 39.000 -0.291 0.000 0.972 211 F HN -0.132 nan 8.300 nan 0.000 0.474 212 V N -0.150 119.755 119.914 -0.015 0.000 2.392 212 V HA -0.340 3.781 4.120 0.001 0.000 0.249 212 V C 2.356 178.396 176.094 -0.091 0.000 1.059 212 V CA 1.946 64.192 62.300 -0.089 0.000 1.051 212 V CB -0.645 31.087 31.823 -0.152 0.000 0.658 212 V HN 0.350 nan 8.190 nan 0.000 0.455 213 M N 0.123 119.657 119.600 -0.110 0.000 2.388 213 M HA -0.060 4.420 4.480 0.001 0.000 0.265 213 M C 2.281 178.538 176.300 -0.072 0.000 1.088 213 M CA 1.573 56.814 55.300 -0.097 0.000 1.134 213 M CB -0.235 32.296 32.600 -0.115 0.000 1.384 213 M HN 0.572 nan 8.290 nan 0.000 0.447 214 S N -0.847 114.815 115.700 -0.064 0.000 2.446 214 S HA 0.188 4.658 4.470 0.001 0.000 0.225 214 S C 1.634 176.217 174.600 -0.027 0.000 1.016 214 S CA 0.642 58.816 58.200 -0.044 0.000 0.943 214 S CB 0.030 63.206 63.200 -0.040 0.000 0.786 214 S HN 0.615 nan 8.310 nan 0.000 0.508 215 G N 0.751 109.537 108.800 -0.024 0.000 2.175 215 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 215 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 215 G C 0.091 174.977 174.900 -0.023 0.000 0.982 215 G CA 0.098 45.180 45.100 -0.030 0.000 0.641 215 G HN 0.543 nan 8.290 nan 0.000 0.527 216 Q N 0.019 119.826 119.800 0.012 0.000 3.247 216 Q HA 0.532 4.873 4.340 0.001 0.000 0.326 216 Q C 1.097 177.060 176.000 -0.062 0.000 1.402 216 Q CA -0.145 55.664 55.803 0.010 0.000 0.994 216 Q CB -0.104 28.679 28.738 0.075 0.000 1.647 216 Q HN 0.531 nan 8.270 nan 0.000 0.523 217 L N -0.468 120.684 121.223 -0.118 0.000 2.783 217 L HA 0.101 4.441 4.340 0.001 0.000 0.236 217 L C 1.728 178.471 176.870 -0.211 0.000 1.225 217 L CA 0.071 54.778 54.840 -0.223 0.000 1.026 217 L CB 0.082 42.030 42.059 -0.186 0.000 1.314 217 L HN 0.321 nan 8.230 nan 0.000 0.489 218 S N -1.114 114.485 115.700 -0.168 0.000 2.414 218 S HA -0.090 4.381 4.470 0.001 0.000 0.227 218 S C 1.017 175.532 174.600 -0.142 0.000 1.022 218 S CA 0.379 58.503 58.200 -0.127 0.000 0.958 218 S CB -0.034 63.116 63.200 -0.083 0.000 0.797 218 S HN 0.414 nan 8.310 nan 0.000 0.493 219 D N 1.420 121.705 120.400 -0.193 0.000 2.468 219 D HA 0.403 5.043 4.640 0.001 0.000 0.218 219 D C 0.521 176.684 176.300 -0.228 0.000 1.155 219 D CA -0.056 53.837 54.000 -0.178 0.000 0.924 219 D CB 0.836 41.545 40.800 -0.152 0.000 1.029 219 D HN 0.189 nan 8.370 nan 0.000 0.515 220 S N 2.650 118.253 115.700 -0.162 0.000 2.474 220 S HA -0.127 4.343 4.470 0.001 0.000 0.235 220 S C 1.621 176.146 174.600 -0.125 0.000 0.997 220 S CA 0.425 58.534 58.200 -0.152 0.000 0.949 220 S CB 0.129 63.271 63.200 -0.096 0.000 0.766 220 S HN 0.603 nan 8.310 nan 0.000 0.517 221 E N 1.333 121.475 120.200 -0.096 0.000 2.031 221 E HA -0.152 4.199 4.350 0.001 0.000 0.193 221 E C 1.973 178.534 176.600 -0.066 0.000 0.994 221 E CA 1.037 57.403 56.400 -0.057 0.000 0.800 221 E CB 0.039 29.721 29.700 -0.030 0.000 0.752 221 E HN 0.440 nan 8.360 nan 0.000 0.447 222 K N 0.432 120.773 120.400 -0.099 0.000 2.002 222 K HA -0.148 4.172 4.320 0.001 0.000 0.209 222 K C 2.313 178.817 176.600 -0.160 0.000 1.048 222 K CA 1.223 57.463 56.287 -0.078 0.000 0.930 222 K CB -0.331 32.114 32.500 -0.090 0.000 0.714 222 K HN 0.172 nan 8.250 nan 0.000 0.438 223 L N 1.179 122.171 121.223 -0.385 0.000 2.129 223 L HA -0.219 4.122 4.340 0.001 0.000 0.212 223 L C 2.461 179.172 176.870 -0.266 0.000 1.087 223 L CA 1.064 55.661 54.840 -0.405 0.000 0.757 223 L CB -0.604 41.184 42.059 -0.452 0.000 0.896 223 L HN 0.207 nan 8.230 nan 0.000 0.434 224 L N -0.481 120.626 121.223 -0.194 0.000 2.046 224 L HA -0.225 4.115 4.340 0.001 0.000 0.208 224 L C 2.591 179.388 176.870 -0.122 0.000 1.077 224 L CA 1.304 56.049 54.840 -0.159 0.000 0.747 224 L CB -0.342 41.687 42.059 -0.051 0.000 0.896 224 L HN 0.271 nan 8.230 nan 0.000 0.432 225 E N -0.470 119.709 120.200 -0.035 0.000 2.047 225 E HA -0.177 4.173 4.350 0.001 0.000 0.191 225 E C 2.257 178.890 176.600 0.054 0.000 0.987 225 E CA 1.390 57.812 56.400 0.038 0.000 0.799 225 E CB 0.136 29.883 29.700 0.077 0.000 0.752 225 E HN 0.372 nan 8.360 nan 0.000 0.449 226 S N 0.972 116.716 115.700 0.074 0.000 2.365 226 S HA -0.204 4.267 4.470 0.001 0.000 0.225 226 S C 2.011 176.629 174.600 0.031 0.000 1.039 226 S CA 1.055 59.340 58.200 0.141 0.000 1.033 226 S CB -0.376 62.928 63.200 0.174 0.000 0.887 226 S HN 0.229 nan 8.310 nan 0.000 0.447 227 L N 0.929 122.002 121.223 -0.250 0.000 2.012 227 L HA -0.164 4.176 4.340 0.001 0.000 0.210 227 L C 2.808 179.549 176.870 -0.215 0.000 1.073 227 L CA 1.410 55.886 54.840 -0.607 0.000 0.748 227 L CB -0.598 40.468 42.059 -1.656 0.000 0.891 227 L HN 0.219 nan 8.230 nan 0.000 0.431 228 E N 0.780 120.941 120.200 -0.064 0.000 2.049 228 E HA -0.218 4.132 4.350 0.001 0.000 0.198 228 E C 1.839 178.624 176.600 0.309 0.000 1.007 228 E CA 1.890 58.450 56.400 0.267 0.000 0.809 228 E CB -0.258 29.572 29.700 0.217 0.000 0.749 228 E HN 0.492 nan 8.360 nan 0.000 0.450 229 N N -0.899 117.935 118.700 0.223 0.000 2.084 229 N HA -0.160 4.580 4.740 0.001 0.000 0.190 229 N C 1.660 177.345 175.510 0.291 0.000 1.030 229 N CA 0.979 54.160 53.050 0.219 0.000 0.849 229 N CB -0.353 38.229 38.487 0.158 0.000 1.012 229 N HN 0.095 nan 8.380 nan 0.000 0.423 230 F N 1.590 121.636 119.950 0.160 0.000 2.065 230 F HA -0.236 4.292 4.527 0.000 0.000 0.298 230 F C 2.102 178.073 175.800 0.285 0.000 1.112 230 F CA 1.361 59.473 58.000 0.188 0.000 1.212 230 F CB -0.761 38.328 39.000 0.148 0.000 0.975 230 F HN 0.263 nan 8.300 nan 0.000 0.476 231 W N 1.508 122.767 121.300 -0.068 0.000 2.338 231 W HA -0.311 4.349 4.660 0.000 0.000 0.304 231 W C 1.831 178.333 176.519 -0.029 0.000 1.212 231 W CA 1.967 59.279 57.345 -0.055 0.000 1.264 231 W CB -0.538 29.101 29.460 0.299 0.000 1.142 231 W HN 0.187 nan 8.180 nan 0.000 0.512 232 N N -0.429 118.338 118.700 0.111 0.000 2.250 232 N HA -0.066 4.675 4.740 0.001 0.000 0.181 232 N C 2.031 177.519 175.510 -0.037 0.000 1.017 232 N CA 1.170 54.212 53.050 -0.013 0.000 0.866 232 N CB -0.994 37.544 38.487 0.087 0.000 0.985 232 N HN 0.098 nan 8.380 nan 0.000 0.429 233 G N 1.080 109.891 108.800 0.019 0.000 2.470 233 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 233 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 233 G C 1.354 176.251 174.900 -0.004 0.000 1.121 233 G CA 0.409 45.539 45.100 0.050 0.000 0.766 233 G HN 0.190 nan 8.290 nan 0.000 0.553 234 I N -0.416 120.047 120.570 -0.178 0.000 2.339 234 I HA -0.074 4.097 4.170 0.001 0.000 0.245 234 I C 2.812 178.859 176.117 -0.117 0.000 1.096 234 I CA 0.744 61.914 61.300 -0.216 0.000 1.408 234 I CB -0.403 37.310 38.000 -0.477 0.000 1.092 234 I HN 0.123 nan 8.210 nan 0.000 0.423 235 Q N 0.891 120.519 119.800 -0.286 0.000 2.152 235 Q HA -0.265 4.075 4.340 0.001 0.000 0.206 235 Q C 1.873 177.830 176.000 -0.071 0.000 0.985 235 Q CA 1.758 57.418 55.803 -0.239 0.000 0.863 235 Q CB -0.377 28.183 28.738 -0.297 0.000 0.904 235 Q HN 0.519 nan 8.270 nan 0.000 0.422 236 E N -1.336 118.854 120.200 -0.017 0.000 2.001 236 E HA -0.195 4.155 4.350 0.001 0.000 0.193 236 E C 1.683 178.326 176.600 0.071 0.000 0.994 236 E CA 0.967 57.381 56.400 0.023 0.000 0.815 236 E CB -0.451 29.276 29.700 0.046 0.000 0.770 236 E HN 0.408 nan 8.360 nan 0.000 0.453 237 W N 1.817 123.088 121.300 -0.048 0.000 2.275 237 W HA -0.345 4.315 4.660 0.000 0.000 0.321 237 W C 2.509 179.065 176.519 0.062 0.000 1.269 237 W CA 3.551 60.911 57.345 0.025 0.000 1.274 237 W CB -0.865 28.624 29.460 0.049 0.000 1.141 237 W HN 0.338 nan 8.180 nan 0.000 0.493 238 T N -2.382 112.332 114.554 0.267 0.000 2.708 238 T HA -0.255 4.095 4.350 0.001 0.000 0.266 238 T C 1.619 176.256 174.700 -0.104 0.000 1.037 238 T CA 1.654 63.832 62.100 0.130 0.000 1.146 238 T CB -0.767 68.210 68.868 0.182 0.000 0.865 238 T HN 0.366 nan 8.240 nan 0.000 0.435 239 E N 1.066 121.211 120.200 -0.091 0.000 2.023 239 E HA -0.191 4.159 4.350 0.001 0.000 0.196 239 E C 2.543 179.010 176.600 -0.221 0.000 1.003 239 E CA 1.363 57.686 56.400 -0.129 0.000 0.809 239 E CB -0.243 29.402 29.700 -0.091 0.000 0.755 239 E HN 0.561 nan 8.360 nan 0.000 0.449 240 R N 0.177 120.513 120.500 -0.275 0.000 2.127 240 R HA -0.181 4.159 4.340 0.001 0.000 0.238 240 R C 1.658 177.606 176.300 -0.587 0.000 1.134 240 R CA 1.804 57.667 56.100 -0.396 0.000 0.975 240 R CB -0.200 29.844 30.300 -0.428 0.000 0.865 240 R HN 0.293 nan 8.270 nan 0.000 0.447 241 H N -1.939 116.795 119.070 -0.559 0.000 2.544 241 H HA 0.218 4.774 4.556 0.000 0.000 0.269 241 H C 1.087 175.880 175.328 -0.891 0.000 0.970 241 H CA 0.764 56.330 56.048 -0.803 0.000 1.219 241 H CB 1.025 30.055 29.762 -1.218 0.000 1.421 241 H HN 0.562 nan 8.280 nan 0.000 0.555 242 G N -0.164 108.293 108.800 -0.572 0.000 2.176 242 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 242 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 242 G C -0.613 174.131 174.900 -0.259 0.000 0.986 242 G CA -0.267 44.621 45.100 -0.353 0.000 0.643 242 G HN 0.295 nan 8.290 nan 0.000 0.522 243 Y N 0.389 120.606 120.300 -0.138 0.000 2.691 243 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 243 Y C 0.602 176.430 175.900 -0.121 0.000 1.148 243 Y CA -1.549 56.382 58.100 -0.281 0.000 1.430 243 Y CB 0.077 38.370 38.460 -0.278 0.000 1.303 243 Y HN 0.104 nan 8.280 nan 0.000 0.499 244 I N 2.766 123.379 120.570 0.073 0.000 2.339 244 I HA 0.285 4.455 4.170 0.001 0.000 0.290 244 I C -0.298 175.853 176.117 0.057 0.000 0.994 244 I CA -0.571 60.758 61.300 0.049 0.000 1.191 244 I CB 1.331 39.350 38.000 0.032 0.000 1.343 244 I HN 0.159 nan 8.210 nan 0.000 0.458 245 V N 5.175 125.107 119.914 0.030 0.000 2.546 245 V HA 0.129 4.249 4.120 0.001 0.000 0.284 245 V C 0.185 176.280 176.094 0.001 0.000 1.050 245 V CA -0.545 61.764 62.300 0.014 0.000 0.981 245 V CB 1.451 33.266 31.823 -0.013 0.000 0.990 245 V HN 0.602 nan 8.190 nan 0.000 0.474 246 D N 3.441 123.843 120.400 0.003 0.000 2.367 246 D HA 0.090 4.730 4.640 0.001 0.000 0.255 246 D C 0.914 177.201 176.300 -0.022 0.000 1.300 246 D CA 0.021 54.019 54.000 -0.002 0.000 0.959 246 D CB 1.061 41.865 40.800 0.007 0.000 1.064 246 D HN 0.359 nan 8.370 nan 0.000 0.509 247 V N 1.952 121.852 119.914 -0.022 0.000 2.446 247 V HA -0.103 4.018 4.120 0.001 0.000 0.244 247 V C 2.407 178.491 176.094 -0.016 0.000 1.039 247 V CA 1.066 63.348 62.300 -0.029 0.000 1.045 247 V CB -1.232 30.580 31.823 -0.018 0.000 0.681 247 V HN 0.564 nan 8.190 nan 0.000 0.459 248 S N 2.072 117.767 115.700 -0.008 0.000 2.445 248 S HA -0.397 4.073 4.470 0.001 0.000 0.293 248 S C 1.060 175.654 174.600 -0.009 0.000 1.163 248 S CA 2.208 60.404 58.200 -0.006 0.000 1.287 248 S CB -1.384 61.813 63.200 -0.005 0.000 1.234 248 S HN 0.761 nan 8.310 nan 0.000 0.446 249 K N 2.049 122.442 120.400 -0.011 0.000 2.361 249 K HA 0.197 4.518 4.320 0.001 0.000 0.283 249 K C 1.382 177.971 176.600 -0.018 0.000 1.078 249 K CA -0.027 56.251 56.287 -0.016 0.000 1.041 249 K CB 0.295 32.788 32.500 -0.011 0.000 0.932 249 K HN 0.321 nan 8.250 nan 0.000 0.462 250 R N 1.956 122.441 120.500 -0.026 0.000 2.096 250 R HA -0.012 4.328 4.340 0.001 0.000 0.235 250 R C 0.460 176.735 176.300 -0.042 0.000 1.127 250 R CA 1.042 57.126 56.100 -0.026 0.000 0.968 250 R CB 0.132 30.416 30.300 -0.027 0.000 0.861 250 R HN 0.533 nan 8.270 nan 0.000 0.440 251 I N 2.198 122.720 120.570 -0.080 0.000 2.595 251 I HA 0.147 4.317 4.170 0.001 0.000 0.275 251 I C -1.672 174.359 176.117 -0.143 0.000 1.092 251 I CA -1.715 59.489 61.300 -0.160 0.000 1.145 251 I CB 1.845 39.663 38.000 -0.304 0.000 1.276 251 I HN -0.057 nan 8.210 nan 0.000 0.497 252 P HA -0.185 nan 4.420 nan 0.000 0.220 252 P C 0.003 177.409 177.300 0.177 0.000 1.142 252 P CA 1.605 64.766 63.100 0.103 0.000 0.801 252 P CB -0.158 31.659 31.700 0.196 0.000 0.764 253 F N 0.000 119.946 119.950 -0.006 0.000 2.286 253 F HA 0.000 4.527 4.527 0.000 0.000 0.279 253 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 253 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574