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 1xbx_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI DLTGYWTWEQ AQQWRDAGIG QVVYHRSVDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVAGG 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 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.240 58.200 0.068 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 L N 2.019 123.271 121.223 0.049 0.000 2.397 3 L HA 0.365 4.704 4.340 -0.001 0.000 0.271 3 L C -2.129 174.670 176.870 -0.119 0.000 1.148 3 L CA -1.510 53.337 54.840 0.012 0.000 0.825 3 L CB 0.605 42.700 42.059 0.060 0.000 1.117 3 L HN 0.442 nan 8.230 nan 0.000 0.456 4 P HA 0.027 nan 4.420 nan 0.000 0.264 4 P C -0.332 176.862 177.300 -0.176 0.000 1.183 4 P CA 0.453 63.334 63.100 -0.365 0.000 0.763 4 P CB 0.470 31.791 31.700 -0.632 0.000 0.807 5 M N 2.077 121.561 119.600 -0.194 0.000 2.197 5 M HA 0.309 4.789 4.480 -0.001 0.000 0.305 5 M C 0.055 176.292 176.300 -0.106 0.000 1.162 5 M CA -0.544 54.674 55.300 -0.136 0.000 1.099 5 M CB 0.366 32.864 32.600 -0.171 0.000 1.430 5 M HN 0.161 nan 8.290 nan 0.000 0.481 6 L N 1.600 122.770 121.223 -0.088 0.000 2.313 6 L HA 0.378 4.718 4.340 -0.001 0.000 0.283 6 L C -0.859 175.931 176.870 -0.134 0.000 1.013 6 L CA 0.019 54.802 54.840 -0.096 0.000 0.816 6 L CB 1.589 43.600 42.059 -0.080 0.000 1.236 6 L HN 0.656 nan 8.230 nan 0.000 0.419 7 Q N 3.720 123.431 119.800 -0.147 0.000 2.331 7 Q HA 0.528 4.867 4.340 -0.001 0.000 0.267 7 Q C -1.691 174.214 176.000 -0.159 0.000 1.006 7 Q CA -0.610 55.107 55.803 -0.143 0.000 0.818 7 Q CB 2.159 30.830 28.738 -0.112 0.000 1.276 7 Q HN 0.616 nan 8.270 nan 0.000 0.450 8 V N 3.563 123.387 119.914 -0.151 0.000 2.432 8 V HA 0.697 4.817 4.120 -0.001 0.000 0.275 8 V C -0.597 175.433 176.094 -0.107 0.000 1.043 8 V CA -0.213 62.004 62.300 -0.139 0.000 0.925 8 V CB 1.066 32.811 31.823 -0.129 0.000 0.985 8 V HN 0.891 nan 8.190 nan 0.000 0.466 9 A N 7.638 130.405 122.820 -0.090 0.000 2.269 9 A HA 0.612 4.931 4.320 -0.001 0.000 0.302 9 A C -0.258 177.296 177.584 -0.050 0.000 1.266 9 A CA -0.467 51.533 52.037 -0.061 0.000 0.894 9 A CB 0.048 19.023 19.000 -0.041 0.000 1.147 9 A HN 0.898 nan 8.150 nan 0.000 0.537 10 L N 3.393 124.587 121.223 -0.048 0.000 2.358 10 L HA 0.224 4.564 4.340 -0.001 0.000 0.274 10 L C -0.337 176.509 176.870 -0.040 0.000 1.136 10 L CA -0.238 54.576 54.840 -0.043 0.000 0.970 10 L CB 0.288 42.322 42.059 -0.042 0.000 1.314 10 L HN 0.595 nan 8.230 nan 0.000 0.427 11 D N 1.825 122.206 120.400 -0.032 0.000 3.071 11 D HA 0.144 4.783 4.640 -0.001 0.000 0.259 11 D C 0.059 176.339 176.300 -0.032 0.000 1.331 11 D CA 0.059 54.042 54.000 -0.028 0.000 0.861 11 D CB 0.277 41.069 40.800 -0.014 0.000 1.059 11 D HN 0.478 nan 8.370 nan 0.000 0.486 12 N N 0.463 119.136 118.700 -0.045 0.000 2.508 12 N HA 0.114 4.854 4.740 -0.001 0.000 0.285 12 N C 1.091 176.566 175.510 -0.059 0.000 1.144 12 N CA -0.288 52.730 53.050 -0.052 0.000 0.978 12 N CB 1.627 40.072 38.487 -0.071 0.000 1.180 12 N HN 0.114 nan 8.380 nan 0.000 0.484 13 Q N -0.314 119.454 119.800 -0.054 0.000 2.389 13 Q HA 0.009 4.348 4.340 -0.001 0.000 0.204 13 Q C 0.209 176.169 176.000 -0.066 0.000 0.944 13 Q CA 0.713 56.485 55.803 -0.053 0.000 0.908 13 Q CB 0.342 29.055 28.738 -0.040 0.000 1.002 13 Q HN 0.698 nan 8.270 nan 0.000 0.493 14 T N -3.945 110.558 114.554 -0.086 0.000 2.896 14 T HA 0.328 4.678 4.350 -0.001 0.000 0.297 14 T C 0.759 175.348 174.700 -0.185 0.000 1.108 14 T CA -0.836 61.200 62.100 -0.107 0.000 1.004 14 T CB 1.316 70.135 68.868 -0.081 0.000 1.159 14 T HN -0.250 nan 8.240 nan 0.000 0.499 15 M N 1.878 121.330 119.600 -0.247 0.000 2.159 15 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 15 M C 2.038 177.919 176.300 -0.697 0.000 1.063 15 M CA 1.740 56.727 55.300 -0.522 0.000 1.110 15 M CB -1.396 30.905 32.600 -0.498 0.000 1.374 15 M HN 0.916 nan 8.290 nan 0.000 0.411 16 D N -1.172 119.041 120.400 -0.312 0.000 2.144 16 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 16 D C 1.988 178.235 176.300 -0.088 0.000 0.984 16 D CA 1.659 55.586 54.000 -0.120 0.000 0.834 16 D CB -0.553 40.249 40.800 0.002 0.000 0.955 16 D HN 0.314 nan 8.370 nan 0.000 0.465 17 S N 0.635 116.271 115.700 -0.107 0.000 2.356 17 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 17 S C 2.251 176.808 174.600 -0.072 0.000 1.032 17 S CA 1.706 59.867 58.200 -0.065 0.000 1.005 17 S CB -0.482 62.682 63.200 -0.060 0.000 0.867 17 S HN 0.436 nan 8.310 nan 0.000 0.449 18 A N 0.315 123.039 122.820 -0.159 0.000 1.908 18 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 18 A C 1.970 179.565 177.584 0.019 0.000 1.181 18 A CA 1.671 53.636 52.037 -0.121 0.000 0.627 18 A CB -1.073 17.805 19.000 -0.203 0.000 0.818 18 A HN 0.685 nan 8.150 nan 0.000 0.445 19 Y N 0.300 120.622 120.300 0.036 0.000 2.352 19 Y HA -0.094 4.456 4.550 -0.001 0.000 0.292 19 Y C 2.255 178.180 175.900 0.043 0.000 1.136 19 Y CA 0.752 58.887 58.100 0.058 0.000 1.227 19 Y CB -0.882 37.608 38.460 0.050 0.000 0.991 19 Y HN 0.492 nan 8.280 nan 0.000 0.545 20 E N -0.814 119.483 120.200 0.162 0.000 2.160 20 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 20 E C 1.852 178.496 176.600 0.072 0.000 0.991 20 E CA 1.751 58.208 56.400 0.095 0.000 0.810 20 E CB -0.093 29.639 29.700 0.055 0.000 0.742 20 E HN 0.390 nan 8.360 nan 0.000 0.466 21 T N -0.159 114.434 114.554 0.065 0.000 2.866 21 T HA -0.107 4.242 4.350 -0.001 0.000 0.250 21 T C 2.210 176.931 174.700 0.035 0.000 1.033 21 T CA 1.593 63.714 62.100 0.036 0.000 1.145 21 T CB -0.356 68.518 68.868 0.010 0.000 0.866 21 T HN 0.373 nan 8.240 nan 0.000 0.434 22 T N 2.346 116.945 114.554 0.074 0.000 2.833 22 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 22 T C 1.975 176.701 174.700 0.044 0.000 1.054 22 T CA 1.186 63.296 62.100 0.018 0.000 1.135 22 T CB -0.465 68.460 68.868 0.096 0.000 0.869 22 T HN 0.577 nan 8.240 nan 0.000 0.466 23 R N 1.061 121.632 120.500 0.119 0.000 2.189 23 R HA 0.146 4.485 4.340 -0.001 0.000 0.223 23 R C 2.201 178.533 176.300 0.053 0.000 1.092 23 R CA 1.033 57.194 56.100 0.103 0.000 0.989 23 R CB -0.725 29.631 30.300 0.092 0.000 0.876 23 R HN 0.390 nan 8.270 nan 0.000 0.457 24 L N 0.551 121.794 121.223 0.032 0.000 2.145 24 L HA 0.098 4.438 4.340 -0.001 0.000 0.201 24 L C 1.633 178.498 176.870 -0.008 0.000 1.075 24 L CA 0.504 55.353 54.840 0.015 0.000 0.773 24 L CB -0.070 42.000 42.059 0.017 0.000 0.936 24 L HN 0.281 nan 8.230 nan 0.000 0.451 25 I N -3.905 116.641 120.570 -0.039 0.000 4.154 25 I HA 0.382 4.551 4.170 -0.001 0.000 0.334 25 I C 1.983 178.024 176.117 -0.126 0.000 1.371 25 I CA -0.174 61.088 61.300 -0.063 0.000 1.110 25 I CB -0.734 37.234 38.000 -0.053 0.000 1.085 25 I HN -0.089 nan 8.210 nan 0.000 0.398 26 A N 1.182 123.881 122.820 -0.202 0.000 1.917 26 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 26 A C 1.934 179.393 177.584 -0.209 0.000 1.182 26 A CA 1.922 53.733 52.037 -0.376 0.000 0.633 26 A CB -0.498 18.083 19.000 -0.698 0.000 0.819 26 A HN 0.471 nan 8.150 nan 0.000 0.448 27 E N -0.165 119.984 120.200 -0.086 0.000 2.465 27 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 27 E C 0.656 177.242 176.600 -0.024 0.000 1.053 27 E CA 0.152 56.542 56.400 -0.016 0.000 0.869 27 E CB 0.142 29.863 29.700 0.036 0.000 0.977 27 E HN 0.652 nan 8.360 nan 0.000 0.483 28 E N 0.251 120.424 120.200 -0.046 0.000 2.498 28 E HA 0.070 4.419 4.350 -0.001 0.000 0.203 28 E C 0.961 177.536 176.600 -0.043 0.000 1.013 28 E CA 0.016 56.399 56.400 -0.028 0.000 0.927 28 E CB 1.051 30.741 29.700 -0.016 0.000 1.012 28 E HN 0.093 nan 8.360 nan 0.000 0.482 29 V N -2.430 117.437 119.914 -0.080 0.000 3.141 29 V HA 0.438 4.557 4.120 -0.001 0.000 0.312 29 V C 0.298 176.322 176.094 -0.117 0.000 1.157 29 V CA -0.803 61.437 62.300 -0.099 0.000 1.041 29 V CB 2.362 34.107 31.823 -0.130 0.000 1.071 29 V HN -0.286 nan 8.190 nan 0.000 0.441 30 D N 0.596 120.921 120.400 -0.125 0.000 2.259 30 D HA 0.300 4.939 4.640 -0.001 0.000 0.216 30 D C 0.341 176.520 176.300 -0.202 0.000 0.961 30 D CA 1.363 55.278 54.000 -0.141 0.000 0.878 30 D CB 0.745 41.472 40.800 -0.123 0.000 1.009 30 D HN 0.544 nan 8.370 nan 0.000 0.490 31 I N 1.266 121.710 120.570 -0.209 0.000 2.465 31 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 31 I C -0.376 175.615 176.117 -0.210 0.000 1.014 31 I CA -0.580 60.566 61.300 -0.256 0.000 1.093 31 I CB 2.900 40.749 38.000 -0.251 0.000 1.267 31 I HN -0.290 nan 8.210 nan 0.000 0.431 32 I N 5.478 125.919 120.570 -0.216 0.000 2.306 32 I HA 0.217 4.386 4.170 -0.001 0.000 0.288 32 I C 0.208 176.249 176.117 -0.127 0.000 1.036 32 I CA -0.312 60.886 61.300 -0.169 0.000 1.221 32 I CB 0.927 38.825 38.000 -0.171 0.000 1.385 32 I HN 0.642 nan 8.210 nan 0.000 0.472 33 E N 6.963 127.104 120.200 -0.099 0.000 2.200 33 E HA 0.267 4.617 4.350 -0.001 0.000 0.283 33 E C -1.088 175.478 176.600 -0.056 0.000 1.015 33 E CA -0.649 55.710 56.400 -0.068 0.000 0.819 33 E CB 1.467 31.135 29.700 -0.053 0.000 1.081 33 E HN 0.348 nan 8.360 nan 0.000 0.397 34 V N 5.259 125.142 119.914 -0.051 0.000 2.370 34 V HA 0.216 4.335 4.120 -0.001 0.000 0.257 34 V C 1.041 177.107 176.094 -0.047 0.000 1.064 34 V CA 0.023 62.294 62.300 -0.048 0.000 0.975 34 V CB 0.355 32.147 31.823 -0.052 0.000 1.067 34 V HN 0.772 nan 8.190 nan 0.000 0.485 35 G N 3.704 112.479 108.800 -0.042 0.000 2.664 35 G HA2 0.200 4.159 3.960 -0.001 0.000 0.242 35 G HA3 0.200 4.159 3.960 -0.001 0.000 0.242 35 G C 1.085 175.963 174.900 -0.037 0.000 1.225 35 G CA 0.201 45.282 45.100 -0.033 0.000 0.849 35 G HN 0.663 nan 8.290 nan 0.000 0.581 36 T N 1.340 115.875 114.554 -0.031 0.000 2.737 36 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 36 T C 2.386 177.062 174.700 -0.041 0.000 1.040 36 T CA 1.032 63.108 62.100 -0.039 0.000 1.142 36 T CB -0.115 68.730 68.868 -0.038 0.000 0.861 36 T HN 0.317 nan 8.240 nan 0.000 0.456 37 I N 0.686 121.235 120.570 -0.036 0.000 2.286 37 I HA -0.037 4.132 4.170 -0.001 0.000 0.248 37 I C 2.216 178.307 176.117 -0.044 0.000 1.115 37 I CA 0.902 62.179 61.300 -0.037 0.000 1.392 37 I CB -1.288 36.693 38.000 -0.032 0.000 1.065 37 I HN 0.227 nan 8.210 nan 0.000 0.418 38 L N 0.380 121.574 121.223 -0.049 0.000 2.179 38 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 38 L C 2.582 179.418 176.870 -0.057 0.000 1.096 38 L CA 1.499 56.303 54.840 -0.059 0.000 0.779 38 L CB -0.603 41.416 42.059 -0.067 0.000 0.922 38 L HN 0.186 nan 8.230 nan 0.000 0.443 39 C N -1.606 117.662 119.300 -0.055 0.000 2.413 39 C HA -0.140 4.319 4.460 -0.001 0.000 0.276 39 C C 2.707 177.667 174.990 -0.050 0.000 1.248 39 C CA 1.030 60.014 59.018 -0.056 0.000 1.742 39 C CB -0.903 26.801 27.740 -0.060 0.000 2.017 39 C HN 0.446 nan 8.230 nan 0.000 0.481 40 V N 1.037 120.924 119.914 -0.046 0.000 2.548 40 V HA -0.018 4.101 4.120 -0.001 0.000 0.249 40 V C 2.592 178.662 176.094 -0.039 0.000 1.055 40 V CA 2.213 64.488 62.300 -0.041 0.000 1.065 40 V CB -1.314 30.486 31.823 -0.038 0.000 0.681 40 V HN 0.659 nan 8.190 nan 0.000 0.462 41 G N -0.721 108.053 108.800 -0.043 0.000 2.402 41 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 41 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 41 G C 1.442 176.316 174.900 -0.044 0.000 1.162 41 G CA 0.623 45.696 45.100 -0.043 0.000 0.777 41 G HN 0.494 nan 8.290 nan 0.000 0.539 42 E N -0.321 119.850 120.200 -0.049 0.000 2.485 42 E HA 0.264 4.614 4.350 -0.001 0.000 0.213 42 E C 1.415 177.992 176.600 -0.040 0.000 0.923 42 E CA 0.557 56.928 56.400 -0.047 0.000 1.054 42 E CB 1.148 30.812 29.700 -0.060 0.000 1.077 42 E HN 0.415 nan 8.360 nan 0.000 0.509 43 G N 1.041 109.816 108.800 -0.042 0.000 2.741 43 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.222 43 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.222 43 G C 0.671 175.544 174.900 -0.045 0.000 1.364 43 G CA -0.127 44.949 45.100 -0.041 0.000 0.866 43 G HN 0.144 nan 8.290 nan 0.000 0.555 44 V N 1.687 121.573 119.914 -0.046 0.000 3.141 44 V HA -0.059 4.060 4.120 -0.001 0.000 0.265 44 V C 2.923 178.993 176.094 -0.041 0.000 1.126 44 V CA 2.771 65.038 62.300 -0.054 0.000 1.141 44 V CB -0.755 31.030 31.823 -0.063 0.000 0.743 44 V HN 0.873 nan 8.190 nan 0.000 0.492 45 R N 0.855 121.338 120.500 -0.028 0.000 2.170 45 R HA -0.125 4.215 4.340 -0.001 0.000 0.242 45 R C 2.074 178.369 176.300 -0.008 0.000 1.145 45 R CA 1.840 57.931 56.100 -0.015 0.000 0.984 45 R CB -0.924 29.371 30.300 -0.008 0.000 0.869 45 R HN 0.427 nan 8.270 nan 0.000 0.455 46 A N 1.293 124.100 122.820 -0.022 0.000 1.933 46 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 46 A C 2.372 179.955 177.584 -0.003 0.000 1.175 46 A CA 1.593 53.618 52.037 -0.019 0.000 0.628 46 A CB -0.453 18.519 19.000 -0.046 0.000 0.814 46 A HN 0.198 nan 8.150 nan 0.000 0.444 47 V N -0.075 119.823 119.914 -0.027 0.000 2.270 47 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 47 V C 2.627 178.713 176.094 -0.013 0.000 1.043 47 V CA 2.272 64.551 62.300 -0.034 0.000 1.014 47 V CB -0.824 30.953 31.823 -0.076 0.000 0.645 47 V HN 0.667 nan 8.190 nan 0.000 0.447 48 R N 0.020 120.513 120.500 -0.013 0.000 2.083 48 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 48 R C 2.063 178.368 176.300 0.008 0.000 1.137 48 R CA 2.268 58.366 56.100 -0.003 0.000 0.951 48 R CB -0.359 29.939 30.300 -0.003 0.000 0.851 48 R HN 0.513 nan 8.270 nan 0.000 0.434 49 D N 0.304 120.721 120.400 0.028 0.000 2.117 49 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 49 D C 1.976 178.306 176.300 0.050 0.000 0.982 49 D CA 1.020 55.050 54.000 0.050 0.000 0.828 49 D CB -0.130 40.744 40.800 0.123 0.000 0.967 49 D HN 0.241 nan 8.370 nan 0.000 0.464 50 L N 0.225 121.509 121.223 0.101 0.000 2.093 50 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 50 L C 2.259 179.177 176.870 0.080 0.000 1.085 50 L CA 0.906 55.836 54.840 0.149 0.000 0.755 50 L CB -0.166 42.006 42.059 0.187 0.000 0.904 50 L HN -0.063 nan 8.230 nan 0.000 0.435 51 K N 0.476 120.895 120.400 0.032 0.000 2.097 51 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 51 K C 1.990 178.577 176.600 -0.022 0.000 1.049 51 K CA 1.422 57.714 56.287 0.010 0.000 0.933 51 K CB -0.259 32.241 32.500 -0.000 0.000 0.717 51 K HN 0.235 nan 8.250 nan 0.000 0.442 52 A N 0.277 123.069 122.820 -0.046 0.000 1.930 52 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 52 A C 2.118 179.605 177.584 -0.161 0.000 1.175 52 A CA 1.333 53.325 52.037 -0.075 0.000 0.627 52 A CB -0.537 18.425 19.000 -0.063 0.000 0.815 52 A HN 0.306 nan 8.150 nan 0.000 0.443 53 L N -2.439 118.600 121.223 -0.308 0.000 2.156 53 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 53 L C 0.362 176.807 176.870 -0.707 0.000 1.095 53 L CA 0.789 55.236 54.840 -0.656 0.000 0.770 53 L CB -0.093 41.292 42.059 -1.124 0.000 0.914 53 L HN 0.507 nan 8.230 nan 0.000 0.439 54 Y N -1.627 118.669 120.300 -0.008 0.000 2.473 54 Y HA 0.262 4.811 4.550 -0.001 0.000 0.345 54 Y C -1.725 174.112 175.900 -0.105 0.000 0.932 54 Y CA -2.537 55.535 58.100 -0.046 0.000 1.124 54 Y CB -0.288 38.080 38.460 -0.153 0.000 1.162 54 Y HN -0.034 nan 8.280 nan 0.000 0.629 55 P HA -0.185 nan 4.420 nan 0.000 0.223 55 P C 1.133 178.477 177.300 0.072 0.000 1.151 55 P CA 1.676 64.821 63.100 0.075 0.000 0.787 55 P CB 0.118 31.865 31.700 0.078 0.000 0.788 56 H N -1.595 117.489 119.070 0.023 0.000 2.547 56 H HA 0.189 4.744 4.556 -0.001 0.000 0.272 56 H C 0.324 175.644 175.328 -0.015 0.000 0.989 56 H CA 0.330 56.382 56.048 0.006 0.000 1.214 56 H CB -0.284 29.485 29.762 0.012 0.000 1.389 56 H HN -0.029 nan 8.280 nan 0.000 0.577 57 K N 1.446 121.582 120.400 -0.440 0.000 2.098 57 K HA 0.355 4.674 4.320 -0.001 0.000 0.258 57 K C 0.259 176.701 176.600 -0.262 0.000 0.973 57 K CA -1.006 55.062 56.287 -0.364 0.000 0.898 57 K CB 1.977 34.230 32.500 -0.413 0.000 1.057 57 K HN 0.088 nan 8.250 nan 0.000 0.447 58 I N 2.022 122.404 120.570 -0.313 0.000 2.587 58 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 58 I C -0.038 175.851 176.117 -0.381 0.000 1.134 58 I CA -0.190 60.847 61.300 -0.439 0.000 1.410 58 I CB 0.378 37.966 38.000 -0.687 0.000 1.392 58 I HN -0.029 nan 8.210 nan 0.000 0.545 59 V N 8.103 127.829 119.914 -0.312 0.000 2.384 59 V HA 0.361 4.480 4.120 -0.001 0.000 0.287 59 V C -0.202 175.776 176.094 -0.194 0.000 1.020 59 V CA -0.620 61.558 62.300 -0.204 0.000 0.850 59 V CB 1.773 33.529 31.823 -0.111 0.000 0.987 59 V HN 0.482 nan 8.190 nan 0.000 0.436 60 L N 4.922 126.063 121.223 -0.136 0.000 2.313 60 L HA 0.869 5.208 4.340 -0.001 0.000 0.283 60 L C 0.344 177.188 176.870 -0.045 0.000 1.013 60 L CA -0.315 54.510 54.840 -0.024 0.000 0.816 60 L CB 1.332 43.434 42.059 0.072 0.000 1.236 60 L HN 0.713 nan 8.230 nan 0.000 0.419 61 A N 3.148 125.925 122.820 -0.071 0.000 2.260 61 A HA 0.250 4.569 4.320 -0.001 0.000 0.312 61 A C -0.280 177.255 177.584 -0.082 0.000 1.321 61 A CA -0.471 51.504 52.037 -0.103 0.000 0.928 61 A CB 0.203 19.097 19.000 -0.176 0.000 1.158 61 A HN 0.735 nan 8.150 nan 0.000 0.542 62 D N 3.332 123.697 120.400 -0.059 0.000 2.845 62 D HA 0.392 5.031 4.640 -0.001 0.000 0.235 62 D C 1.219 177.483 176.300 -0.061 0.000 1.158 62 D CA 0.610 54.582 54.000 -0.047 0.000 0.990 62 D CB 0.169 40.956 40.800 -0.022 0.000 1.094 62 D HN 0.495 nan 8.370 nan 0.000 0.486 63 A N 1.949 124.720 122.820 -0.082 0.000 2.067 63 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 63 A C 1.158 178.696 177.584 -0.077 0.000 1.156 63 A CA 0.236 52.223 52.037 -0.084 0.000 0.683 63 A CB -0.250 18.687 19.000 -0.104 0.000 0.808 63 A HN 0.493 nan 8.150 nan 0.000 0.455 64 K N -0.620 119.731 120.400 -0.082 0.000 3.278 64 K HA -0.167 4.153 4.320 -0.001 0.000 0.270 64 K C -0.790 175.761 176.600 -0.082 0.000 0.955 64 K CA 0.496 56.730 56.287 -0.088 0.000 0.723 64 K CB -1.725 30.726 32.500 -0.082 0.000 1.382 64 K HN 0.623 nan 8.250 nan 0.000 0.461 65 I N 0.572 121.092 120.570 -0.082 0.000 2.742 65 I HA -0.144 4.025 4.170 -0.001 0.000 0.287 65 I C 1.614 177.698 176.117 -0.056 0.000 1.186 65 I CA 0.612 61.873 61.300 -0.065 0.000 1.417 65 I CB 0.830 38.792 38.000 -0.062 0.000 1.377 65 I HN 0.447 nan 8.210 nan 0.000 0.556 66 A N 4.319 127.116 122.820 -0.039 0.000 2.197 66 A HA 0.169 4.488 4.320 -0.001 0.000 0.210 66 A C 0.363 177.941 177.584 -0.009 0.000 1.180 66 A CA 0.554 52.575 52.037 -0.026 0.000 0.846 66 A CB 0.111 19.097 19.000 -0.023 0.000 0.884 66 A HN 0.755 nan 8.150 nan 0.000 0.487 67 D N -4.360 116.035 120.400 -0.009 0.000 2.808 67 D HA 0.414 5.054 4.640 -0.001 0.000 0.294 67 D C -0.366 175.934 176.300 -0.000 0.000 1.278 67 D CA 0.551 54.552 54.000 0.002 0.000 0.756 67 D CB 0.572 41.374 40.800 0.005 0.000 1.271 67 D HN 1.031 nan 8.370 nan 0.000 0.425 68 A N 0.118 122.942 122.820 0.008 0.000 2.739 68 A HA -0.043 4.276 4.320 -0.001 0.000 0.296 68 A C 1.516 179.107 177.584 0.011 0.000 1.488 68 A CA 2.114 54.157 52.037 0.010 0.000 0.746 68 A CB -2.194 16.808 19.000 0.004 0.000 1.047 68 A HN 1.010 nan 8.150 nan 0.000 0.477 69 G N -0.194 108.616 108.800 0.018 0.000 2.440 69 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 69 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 69 G C 1.412 176.337 174.900 0.042 0.000 1.154 69 G CA 1.273 46.387 45.100 0.023 0.000 0.767 69 G HN 0.768 nan 8.290 nan 0.000 0.552 70 K N -0.111 120.318 120.400 0.049 0.000 2.057 70 K HA 0.084 4.403 4.320 -0.001 0.000 0.206 70 K C 2.463 179.100 176.600 0.063 0.000 1.050 70 K CA 0.833 57.161 56.287 0.068 0.000 0.935 70 K CB -0.192 32.346 32.500 0.063 0.000 0.715 70 K HN 0.341 nan 8.250 nan 0.000 0.439 71 I N 1.256 121.850 120.570 0.039 0.000 2.163 71 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 71 I C 2.313 178.437 176.117 0.011 0.000 1.081 71 I CA 1.247 62.564 61.300 0.028 0.000 1.353 71 I CB -0.267 37.743 38.000 0.017 0.000 1.054 71 I HN 0.072 nan 8.210 nan 0.000 0.407 72 L N 0.410 121.630 121.223 -0.005 0.000 2.046 72 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 72 L C 2.856 179.687 176.870 -0.065 0.000 1.077 72 L CA 1.705 56.522 54.840 -0.038 0.000 0.747 72 L CB -0.628 41.404 42.059 -0.044 0.000 0.896 72 L HN 0.384 nan 8.230 nan 0.000 0.432 73 S N -0.203 115.483 115.700 -0.023 0.000 2.368 73 S HA -0.265 4.205 4.470 -0.001 0.000 0.224 73 S C 2.109 176.724 174.600 0.026 0.000 1.029 73 S CA 1.092 59.282 58.200 -0.017 0.000 0.988 73 S CB -0.429 62.868 63.200 0.162 0.000 0.838 73 S HN 0.347 nan 8.310 nan 0.000 0.462 74 R N 0.684 121.228 120.500 0.073 0.000 2.081 74 R HA 0.020 4.359 4.340 -0.001 0.000 0.235 74 R C 2.513 178.776 176.300 -0.062 0.000 1.131 74 R CA 1.702 57.830 56.100 0.047 0.000 0.960 74 R CB -0.427 29.940 30.300 0.112 0.000 0.856 74 R HN 0.482 nan 8.270 nan 0.000 0.436 75 M N -0.483 119.083 119.600 -0.057 0.000 2.082 75 M HA -0.287 4.192 4.480 -0.001 0.000 0.258 75 M C 2.513 178.726 176.300 -0.147 0.000 1.069 75 M CA 1.697 56.950 55.300 -0.078 0.000 1.102 75 M CB -0.292 32.269 32.600 -0.065 0.000 1.336 75 M HN 0.336 nan 8.290 nan 0.000 0.404 76 C N -0.653 118.503 119.300 -0.239 0.000 2.476 76 C HA -0.096 4.363 4.460 -0.001 0.000 0.278 76 C C 2.481 177.219 174.990 -0.421 0.000 1.274 76 C CA 0.399 59.206 59.018 -0.352 0.000 1.713 76 C CB -1.049 26.388 27.740 -0.504 0.000 2.039 76 C HN 0.441 nan 8.230 nan 0.000 0.484 77 F N 1.355 121.084 119.950 -0.368 0.000 2.186 77 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 77 F C 2.374 177.783 175.800 -0.651 0.000 1.090 77 F CA 1.338 58.945 58.000 -0.656 0.000 1.307 77 F CB -0.910 37.365 39.000 -1.209 0.000 1.019 77 F HN 0.339 nan 8.300 nan 0.000 0.489 78 E N -0.178 119.832 120.200 -0.318 0.000 2.204 78 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 78 E C 2.030 178.626 176.600 -0.008 0.000 0.990 78 E CA 0.813 57.185 56.400 -0.047 0.000 0.821 78 E CB -0.234 29.481 29.700 0.026 0.000 0.750 78 E HN 0.329 nan 8.360 nan 0.000 0.477 79 A N 0.710 123.493 122.820 -0.061 0.000 2.259 79 A HA -0.002 4.317 4.320 -0.001 0.000 0.208 79 A C 0.169 177.737 177.584 -0.027 0.000 1.201 79 A CA 0.421 52.434 52.037 -0.041 0.000 0.824 79 A CB -0.468 18.492 19.000 -0.066 0.000 0.838 79 A HN 0.416 nan 8.150 nan 0.000 0.485 80 N N -2.654 116.042 118.700 -0.006 0.000 2.882 80 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 80 N C 0.197 175.721 175.510 0.024 0.000 1.079 80 N CA 0.171 53.246 53.050 0.042 0.000 0.800 80 N CB -1.818 36.694 38.487 0.043 0.000 1.124 80 N HN 0.720 nan 8.380 nan 0.000 0.557 81 A N 0.291 123.087 122.820 -0.040 0.000 2.520 81 A HA 0.082 4.401 4.320 -0.001 0.000 0.235 81 A C 1.056 178.715 177.584 0.126 0.000 1.065 81 A CA 0.558 52.554 52.037 -0.069 0.000 0.764 81 A CB 0.325 19.140 19.000 -0.308 0.000 1.002 81 A HN 0.268 nan 8.150 nan 0.000 0.502 82 D N 0.076 120.516 120.400 0.066 0.000 2.201 82 D HA 0.028 4.667 4.640 -0.001 0.000 0.209 82 D C -0.350 176.239 176.300 0.481 0.000 0.961 82 D CA 1.088 55.178 54.000 0.150 0.000 0.861 82 D CB 0.164 40.837 40.800 -0.211 0.000 0.997 82 D HN 0.625 nan 8.370 nan 0.000 0.486 83 W N 1.004 122.363 121.300 0.099 0.000 2.936 83 W HA 0.449 5.108 4.660 -0.002 0.000 0.338 83 W C -0.353 176.095 176.519 -0.118 0.000 1.121 83 W CA -1.361 56.024 57.345 0.066 0.000 1.209 83 W CB 0.823 30.294 29.460 0.017 0.000 1.420 83 W HN -0.366 nan 8.180 nan 0.000 0.516 84 V N -0.669 119.303 119.914 0.096 0.000 2.962 84 V HA 0.912 5.031 4.120 -0.001 0.000 0.313 84 V C -0.235 175.826 176.094 -0.055 0.000 1.099 84 V CA -1.027 61.217 62.300 -0.093 0.000 0.971 84 V CB 1.317 32.969 31.823 -0.286 0.000 1.028 84 V HN 0.554 nan 8.190 nan 0.000 0.430 85 T N 0.523 115.024 114.554 -0.087 0.000 2.895 85 T HA 0.811 5.160 4.350 -0.001 0.000 0.283 85 T C -0.495 174.128 174.700 -0.129 0.000 1.014 85 T CA -0.698 61.333 62.100 -0.115 0.000 1.037 85 T CB 1.552 70.358 68.868 -0.103 0.000 1.006 85 T HN 0.960 nan 8.240 nan 0.000 0.468 86 V N 3.321 123.131 119.914 -0.174 0.000 2.495 86 V HA 0.450 4.569 4.120 -0.001 0.000 0.298 86 V C 0.020 175.977 176.094 -0.229 0.000 1.031 86 V CA -1.045 61.150 62.300 -0.174 0.000 0.871 86 V CB 1.534 33.252 31.823 -0.175 0.000 0.988 86 V HN 0.974 nan 8.190 nan 0.000 0.432 87 I N 4.948 125.417 120.570 -0.168 0.000 2.638 87 I HA 0.132 4.301 4.170 -0.001 0.000 0.286 87 I C 1.658 177.670 176.117 -0.175 0.000 1.088 87 I CA 0.061 61.260 61.300 -0.168 0.000 1.397 87 I CB 1.158 39.096 38.000 -0.104 0.000 1.414 87 I HN 0.964 nan 8.210 nan 0.000 0.566 88 C N 4.044 123.225 119.300 -0.197 0.000 2.411 88 C HA -0.176 4.283 4.460 -0.001 0.000 0.279 88 C C 2.720 177.821 174.990 0.186 0.000 1.288 88 C CA 0.702 59.658 59.018 -0.104 0.000 1.764 88 C CB -2.595 25.097 27.740 -0.079 0.000 1.974 88 C HN 0.925 nan 8.230 nan 0.000 0.498 89 C N 1.659 121.024 119.300 0.108 0.000 2.500 89 C HA 0.557 5.017 4.460 -0.001 0.000 0.273 89 C C 1.719 176.778 174.990 0.115 0.000 1.428 89 C CA -0.671 58.425 59.018 0.130 0.000 1.766 89 C CB -2.215 25.571 27.740 0.077 0.000 1.817 89 C HN 0.790 nan 8.230 nan 0.000 0.543 90 A N 1.568 124.441 122.820 0.087 0.000 2.483 90 A HA 0.310 4.629 4.320 -0.001 0.000 0.238 90 A C 0.112 177.764 177.584 0.114 0.000 1.070 90 A CA 0.238 52.316 52.037 0.068 0.000 0.770 90 A CB -0.141 18.876 19.000 0.027 0.000 1.008 90 A HN 0.685 nan 8.150 nan 0.000 0.497 91 D N 0.771 121.220 120.400 0.082 0.000 2.506 91 D HA -0.001 4.638 4.640 -0.001 0.000 0.234 91 D C 1.067 177.433 176.300 0.110 0.000 1.143 91 D CA 0.089 54.140 54.000 0.085 0.000 0.871 91 D CB 0.273 41.107 40.800 0.057 0.000 1.190 91 D HN 0.396 nan 8.370 nan 0.000 0.459 92 I N 3.343 123.986 120.570 0.122 0.000 2.423 92 I HA -0.253 3.917 4.170 -0.001 0.000 0.254 92 I C 1.444 177.627 176.117 0.111 0.000 1.151 92 I CA 1.401 62.790 61.300 0.148 0.000 1.421 92 I CB -0.388 37.686 38.000 0.122 0.000 1.079 92 I HN 0.488 nan 8.210 nan 0.000 0.431 93 N N -0.381 118.367 118.700 0.079 0.000 2.381 93 N HA -0.107 4.632 4.740 -0.001 0.000 0.182 93 N C 1.650 177.194 175.510 0.057 0.000 1.025 93 N CA 1.588 54.676 53.050 0.062 0.000 0.888 93 N CB -0.254 38.262 38.487 0.048 0.000 0.965 93 N HN 0.427 nan 8.380 nan 0.000 0.438 94 T N 1.148 115.736 114.554 0.057 0.000 2.737 94 T HA -0.035 4.314 4.350 -0.001 0.000 0.265 94 T C 2.103 176.826 174.700 0.038 0.000 1.038 94 T CA 1.277 63.402 62.100 0.041 0.000 1.144 94 T CB -0.218 68.669 68.868 0.031 0.000 0.866 94 T HN 0.299 nan 8.240 nan 0.000 0.434 95 A N 1.751 124.599 122.820 0.048 0.000 1.902 95 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 95 A C 2.260 179.875 177.584 0.052 0.000 1.181 95 A CA 1.528 53.583 52.037 0.030 0.000 0.623 95 A CB -0.427 18.599 19.000 0.044 0.000 0.818 95 A HN 0.440 nan 8.150 nan 0.000 0.443 96 K N -0.877 119.566 120.400 0.071 0.000 2.057 96 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 96 K C 2.145 178.779 176.600 0.057 0.000 1.049 96 K CA 1.106 57.432 56.287 0.065 0.000 0.931 96 K CB -0.428 32.111 32.500 0.065 0.000 0.714 96 K HN 0.470 nan 8.250 nan 0.000 0.440 97 G N 1.071 109.904 108.800 0.055 0.000 2.402 97 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 97 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 97 G C 1.618 176.562 174.900 0.073 0.000 1.162 97 G CA 0.899 46.033 45.100 0.057 0.000 0.777 97 G HN 0.346 nan 8.290 nan 0.000 0.539 98 A N 0.305 123.168 122.820 0.072 0.000 1.902 98 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 98 A C 2.331 179.990 177.584 0.125 0.000 1.181 98 A CA 1.518 53.619 52.037 0.108 0.000 0.623 98 A CB -0.418 18.626 19.000 0.073 0.000 0.818 98 A HN 0.348 nan 8.150 nan 0.000 0.443 99 L N 0.158 121.427 121.223 0.077 0.000 2.083 99 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 99 L C 1.648 178.541 176.870 0.040 0.000 1.083 99 L CA 2.176 57.050 54.840 0.056 0.000 0.752 99 L CB -0.683 41.402 42.059 0.042 0.000 0.899 99 L HN 0.349 nan 8.230 nan 0.000 0.433 100 D N -1.099 119.329 120.400 0.047 0.000 2.117 100 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 100 D C 2.345 178.669 176.300 0.041 0.000 0.987 100 D CA 1.503 55.525 54.000 0.036 0.000 0.829 100 D CB -0.293 40.532 40.800 0.041 0.000 0.961 100 D HN 0.219 nan 8.370 nan 0.000 0.460 101 V N 1.558 121.522 119.914 0.083 0.000 2.295 101 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 101 V C 2.580 178.690 176.094 0.026 0.000 1.049 101 V CA 1.746 64.129 62.300 0.137 0.000 1.024 101 V CB -0.880 31.077 31.823 0.223 0.000 0.648 101 V HN 0.180 nan 8.190 nan 0.000 0.447 102 A N -0.004 122.741 122.820 -0.126 0.000 1.892 102 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 102 A C 2.268 179.684 177.584 -0.280 0.000 1.188 102 A CA 2.387 54.112 52.037 -0.520 0.000 0.631 102 A CB -0.534 18.368 19.000 -0.162 0.000 0.822 102 A HN 0.573 nan 8.150 nan 0.000 0.447 103 K N -0.300 120.035 120.400 -0.109 0.000 2.097 103 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 103 K C 1.866 178.411 176.600 -0.091 0.000 1.049 103 K CA 1.541 57.784 56.287 -0.073 0.000 0.933 103 K CB -0.202 32.275 32.500 -0.038 0.000 0.717 103 K HN 0.667 nan 8.250 nan 0.000 0.442 104 E N -0.159 119.982 120.200 -0.098 0.000 2.153 104 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 104 E C 1.094 177.470 176.600 -0.372 0.000 0.988 104 E CA 0.996 57.267 56.400 -0.215 0.000 0.811 104 E CB -0.055 29.484 29.700 -0.269 0.000 0.746 104 E HN 0.301 nan 8.360 nan 0.000 0.466 105 F N 0.505 120.313 119.950 -0.237 0.000 2.664 105 F HA 0.187 4.713 4.527 -0.001 0.000 0.303 105 F C 0.322 176.023 175.800 -0.164 0.000 1.092 105 F CA -0.294 57.579 58.000 -0.212 0.000 1.305 105 F CB 0.157 38.955 39.000 -0.337 0.000 1.054 105 F HN -0.163 nan 8.300 nan 0.000 0.565 106 N N 0.865 119.546 118.700 -0.031 0.000 2.710 106 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 106 N C 0.471 176.006 175.510 0.042 0.000 1.059 106 N CA 0.857 53.907 53.050 0.000 0.000 0.720 106 N CB -1.190 37.309 38.487 0.021 0.000 0.983 106 N HN 0.498 nan 8.380 nan 0.000 0.544 107 G N -0.979 107.791 108.800 -0.051 0.000 2.702 107 G HA2 0.565 4.524 3.960 -0.001 0.000 0.254 107 G HA3 0.565 4.524 3.960 -0.001 0.000 0.254 107 G C -0.598 174.382 174.900 0.133 0.000 1.380 107 G CA 0.114 45.269 45.100 0.092 0.000 1.042 107 G HN 0.199 nan 8.290 nan 0.000 0.557 108 D N -2.834 117.767 120.400 0.335 0.000 2.639 108 D HA 0.519 5.158 4.640 -0.001 0.000 0.271 108 D C -1.213 175.187 176.300 0.168 0.000 1.254 108 D CA -0.257 53.831 54.000 0.148 0.000 0.810 108 D CB 2.169 42.947 40.800 -0.038 0.000 1.351 108 D HN 0.269 nan 8.370 nan 0.000 0.427 109 V N 1.721 121.636 119.914 0.002 0.000 2.604 109 V HA 0.506 4.626 4.120 -0.001 0.000 0.305 109 V C -0.488 175.500 176.094 -0.177 0.000 1.043 109 V CA -0.694 61.587 62.300 -0.032 0.000 0.888 109 V CB 1.738 33.558 31.823 -0.005 0.000 0.995 109 V HN 0.445 nan 8.190 nan 0.000 0.429 110 Q N 3.766 123.437 119.800 -0.214 0.000 2.309 110 Q HA 0.603 4.942 4.340 -0.001 0.000 0.264 110 Q C -1.244 174.546 176.000 -0.349 0.000 1.008 110 Q CA -0.932 54.695 55.803 -0.294 0.000 0.853 110 Q CB 2.738 31.305 28.738 -0.286 0.000 1.314 110 Q HN 0.477 nan 8.270 nan 0.000 0.448 111 I N 1.817 122.077 120.570 -0.517 0.000 2.325 111 I HA 0.099 4.268 4.170 -0.001 0.000 0.291 111 I C 0.158 175.911 176.117 -0.607 0.000 1.019 111 I CA -0.167 60.705 61.300 -0.714 0.000 1.302 111 I CB 0.633 37.830 38.000 -1.339 0.000 1.401 111 I HN 0.659 nan 8.210 nan 0.000 0.485 112 D N 7.410 127.543 120.400 -0.445 0.000 2.317 112 D HA 0.173 4.813 4.640 -0.001 0.000 0.252 112 D C 0.033 176.106 176.300 -0.377 0.000 1.174 112 D CA -0.299 53.519 54.000 -0.304 0.000 0.866 112 D CB 1.202 41.916 40.800 -0.143 0.000 1.127 112 D HN 0.434 nan 8.370 nan 0.000 0.467 113 L N 3.840 124.833 121.223 -0.384 0.000 3.036 113 L HA 0.154 4.493 4.340 -0.001 0.000 0.237 113 L C 0.607 177.358 176.870 -0.197 0.000 1.319 113 L CA -0.307 54.234 54.840 -0.498 0.000 1.112 113 L CB 0.167 41.764 42.059 -0.769 0.000 1.480 113 L HN 0.198 nan 8.230 nan 0.000 0.506 114 T N 0.932 115.396 114.554 -0.150 0.000 2.851 114 T HA 0.500 4.849 4.350 -0.001 0.000 0.298 114 T C 0.875 175.551 174.700 -0.039 0.000 0.977 114 T CA 0.763 62.776 62.100 -0.145 0.000 1.126 114 T CB 1.468 70.165 68.868 -0.286 0.000 0.916 114 T HN 0.716 nan 8.240 nan 0.000 0.529 115 G N 0.844 109.640 108.800 -0.007 0.000 2.512 115 G HA2 0.012 3.971 3.960 -0.001 0.000 0.240 115 G HA3 0.012 3.971 3.960 -0.001 0.000 0.240 115 G C -0.201 174.767 174.900 0.113 0.000 1.246 115 G CA -0.224 44.889 45.100 0.022 0.000 0.919 115 G HN 1.218 nan 8.290 nan 0.000 0.577 116 Y N 0.418 120.767 120.300 0.081 0.000 2.327 116 Y HA 0.649 5.198 4.550 -0.001 0.000 0.336 116 Y C 0.695 176.690 175.900 0.158 0.000 1.035 116 Y CA -0.040 58.080 58.100 0.033 0.000 1.165 116 Y CB 0.495 38.949 38.460 -0.010 0.000 1.181 116 Y HN 1.453 nan 8.280 nan 0.000 0.494 117 W N 2.584 123.845 121.300 -0.065 0.000 3.025 117 W HA 0.655 5.314 4.660 -0.002 0.000 0.343 117 W C -0.933 175.485 176.519 -0.168 0.000 1.246 117 W CA -0.462 56.848 57.345 -0.058 0.000 1.178 117 W CB 1.109 30.604 29.460 0.058 0.000 1.463 117 W HN 1.069 nan 8.180 nan 0.000 0.578 118 T N -3.294 111.224 114.554 -0.060 0.000 2.916 118 T HA 0.356 4.705 4.350 -0.001 0.000 0.292 118 T C -0.016 174.562 174.700 -0.203 0.000 1.064 118 T CA -0.502 61.426 62.100 -0.286 0.000 1.011 118 T CB 2.079 70.884 68.868 -0.106 0.000 1.152 118 T HN 0.527 nan 8.240 nan 0.000 0.510 119 W N 0.208 121.499 121.300 -0.015 0.000 2.392 119 W HA 0.084 4.743 4.660 -0.002 0.000 0.279 119 W C 2.878 179.401 176.519 0.007 0.000 1.225 119 W CA 1.229 58.623 57.345 0.082 0.000 1.233 119 W CB -0.542 28.947 29.460 0.048 0.000 1.122 119 W HN 1.031 nan 8.180 nan 0.000 0.561 120 E N 0.666 120.942 120.200 0.127 0.000 2.072 120 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 120 E C 1.623 178.145 176.600 -0.130 0.000 0.985 120 E CA 1.679 58.093 56.400 0.024 0.000 0.801 120 E CB -0.913 28.793 29.700 0.009 0.000 0.750 120 E HN 0.566 nan 8.360 nan 0.000 0.452 121 Q N -0.597 119.049 119.800 -0.256 0.000 2.084 121 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 121 Q C 2.661 177.894 176.000 -1.279 0.000 0.978 121 Q CA 1.396 56.809 55.803 -0.650 0.000 0.844 121 Q CB -0.254 28.158 28.738 -0.543 0.000 0.898 121 Q HN 0.602 nan 8.270 nan 0.000 0.426 122 A N 0.664 122.960 122.820 -0.873 0.000 1.908 122 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 122 A C 2.021 179.643 177.584 0.064 0.000 1.181 122 A CA 1.778 53.576 52.037 -0.398 0.000 0.627 122 A CB -0.571 18.614 19.000 0.309 0.000 0.818 122 A HN 0.283 nan 8.150 nan 0.000 0.445 123 Q N -0.119 119.707 119.800 0.044 0.000 2.084 123 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 123 Q C 2.145 178.157 176.000 0.021 0.000 0.978 123 Q CA 2.232 58.077 55.803 0.069 0.000 0.844 123 Q CB -0.428 28.343 28.738 0.056 0.000 0.898 123 Q HN 0.761 nan 8.270 nan 0.000 0.426 124 Q N -1.202 118.544 119.800 -0.091 0.000 2.096 124 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 124 Q C 1.770 177.828 176.000 0.097 0.000 0.982 124 Q CA 1.516 57.289 55.803 -0.049 0.000 0.850 124 Q CB -0.311 28.352 28.738 -0.125 0.000 0.901 124 Q HN 0.531 nan 8.270 nan 0.000 0.422 125 W N 0.928 122.322 121.300 0.157 0.000 2.335 125 W HA -0.128 4.531 4.660 -0.001 0.000 0.311 125 W C 2.153 178.795 176.519 0.206 0.000 1.213 125 W CA 0.569 58.023 57.345 0.181 0.000 1.274 125 W CB -0.836 28.742 29.460 0.197 0.000 1.148 125 W HN 0.168 nan 8.180 nan 0.000 0.498 126 R N 0.537 121.279 120.500 0.403 0.000 2.073 126 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 126 R C 1.535 177.876 176.300 0.068 0.000 1.134 126 R CA 1.516 57.671 56.100 0.091 0.000 0.952 126 R CB -1.235 28.985 30.300 -0.134 0.000 0.850 126 R HN 0.160 nan 8.270 nan 0.000 0.433 127 D N 0.463 120.909 120.400 0.077 0.000 2.182 127 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 127 D C 1.469 177.809 176.300 0.066 0.000 0.986 127 D CA 1.462 55.493 54.000 0.052 0.000 0.847 127 D CB -0.087 40.739 40.800 0.043 0.000 0.942 127 D HN 0.231 nan 8.370 nan 0.000 0.467 128 A N -0.590 122.296 122.820 0.110 0.000 2.208 128 A HA 0.401 4.721 4.320 -0.001 0.000 0.209 128 A C 1.739 179.376 177.584 0.088 0.000 1.161 128 A CA 1.138 53.238 52.037 0.105 0.000 0.782 128 A CB -0.006 19.082 19.000 0.146 0.000 0.816 128 A HN 0.263 nan 8.150 nan 0.000 0.477 129 G N -1.007 107.845 108.800 0.087 0.000 2.134 129 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.209 129 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.209 129 G C -0.034 174.908 174.900 0.071 0.000 0.993 129 G CA -0.058 45.075 45.100 0.055 0.000 0.669 129 G HN 0.261 nan 8.290 nan 0.000 0.519 130 I N 1.408 122.063 120.570 0.142 0.000 2.556 130 I HA 0.363 4.532 4.170 -0.001 0.000 0.284 130 I C 1.583 177.830 176.117 0.217 0.000 1.114 130 I CA 1.335 62.731 61.300 0.160 0.000 1.418 130 I CB 0.973 39.102 38.000 0.215 0.000 1.394 130 I HN 0.172 nan 8.210 nan 0.000 0.552 131 G N 6.144 115.013 108.800 0.115 0.000 3.192 131 G HA2 0.155 4.115 3.960 -0.001 0.000 0.239 131 G HA3 0.155 4.115 3.960 -0.001 0.000 0.239 131 G C 0.401 175.370 174.900 0.115 0.000 1.084 131 G CA -0.042 45.114 45.100 0.094 0.000 0.784 131 G HN 0.598 nan 8.290 nan 0.000 0.540 132 Q N 0.188 120.014 119.800 0.044 0.000 2.331 132 Q HA 0.533 4.873 4.340 -0.001 0.000 0.272 132 Q C -1.304 174.536 176.000 -0.266 0.000 1.062 132 Q CA -0.824 54.904 55.803 -0.124 0.000 0.806 132 Q CB 3.353 31.907 28.738 -0.307 0.000 1.312 132 Q HN 0.148 nan 8.270 nan 0.000 0.431 133 V N -1.496 118.226 119.914 -0.319 0.000 2.962 133 V HA 0.725 4.844 4.120 -0.001 0.000 0.313 133 V C -0.644 175.278 176.094 -0.286 0.000 1.099 133 V CA -0.868 61.157 62.300 -0.458 0.000 0.971 133 V CB 2.038 33.447 31.823 -0.691 0.000 1.028 133 V HN 0.482 nan 8.190 nan 0.000 0.430 134 V N 3.594 123.335 119.914 -0.288 0.000 2.311 134 V HA 0.303 4.422 4.120 -0.001 0.000 0.275 134 V C -0.554 175.476 176.094 -0.108 0.000 1.022 134 V CA -0.400 61.792 62.300 -0.180 0.000 0.830 134 V CB 0.655 32.374 31.823 -0.174 0.000 1.012 134 V HN 0.888 nan 8.190 nan 0.000 0.452 135 Y N 4.957 125.198 120.300 -0.099 0.000 2.531 135 Y HA 0.289 4.839 4.550 -0.001 0.000 0.347 135 Y C 0.283 176.294 175.900 0.186 0.000 1.024 135 Y CA 0.222 58.356 58.100 0.058 0.000 1.306 135 Y CB 0.070 38.605 38.460 0.125 0.000 1.149 135 Y HN 0.715 nan 8.280 nan 0.000 0.527 136 H N 6.240 125.197 119.070 -0.190 0.000 2.800 136 H HA 0.336 4.892 4.556 -0.001 0.000 0.322 136 H C -0.528 174.739 175.328 -0.101 0.000 0.979 136 H CA -1.142 54.886 56.048 -0.035 0.000 1.277 136 H CB 0.600 30.307 29.762 -0.092 0.000 1.484 136 H HN 0.687 nan 8.280 nan 0.000 0.512 137 R N 3.794 124.408 120.500 0.191 0.000 2.401 137 R HA 0.064 4.404 4.340 -0.001 0.000 0.299 137 R C -0.258 176.009 176.300 -0.056 0.000 1.064 137 R CA -0.138 55.895 56.100 -0.112 0.000 1.000 137 R CB 0.700 30.661 30.300 -0.564 0.000 0.973 137 R HN 0.542 nan 8.270 nan 0.000 0.438 138 S N 3.131 118.746 115.700 -0.142 0.000 2.549 138 S HA -0.031 4.438 4.470 -0.001 0.000 0.286 138 S C 1.607 176.141 174.600 -0.110 0.000 1.314 138 S CA -0.264 57.836 58.200 -0.167 0.000 1.062 138 S CB 0.921 64.037 63.200 -0.140 0.000 0.865 138 S HN 0.558 nan 8.310 nan 0.000 0.498 139 V N 1.941 121.802 119.914 -0.089 0.000 2.626 139 V HA -0.023 4.097 4.120 -0.001 0.000 0.252 139 V C 1.682 177.748 176.094 -0.047 0.000 1.067 139 V CA 1.772 64.049 62.300 -0.038 0.000 1.081 139 V CB -0.776 31.043 31.823 -0.006 0.000 0.686 139 V HN 0.798 nan 8.190 nan 0.000 0.468 140 D N 1.402 121.765 120.400 -0.062 0.000 2.149 140 D HA 0.022 4.661 4.640 -0.001 0.000 0.201 140 D C 2.338 178.605 176.300 -0.054 0.000 0.972 140 D CA 1.699 55.668 54.000 -0.052 0.000 0.835 140 D CB -0.125 40.643 40.800 -0.053 0.000 0.966 140 D HN 0.587 nan 8.370 nan 0.000 0.476 141 A N 1.223 124.000 122.820 -0.071 0.000 1.877 141 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 141 A C 2.160 179.697 177.584 -0.079 0.000 1.186 141 A CA 1.694 53.686 52.037 -0.075 0.000 0.620 141 A CB -0.760 18.184 19.000 -0.092 0.000 0.822 141 A HN 0.211 nan 8.150 nan 0.000 0.443 142 Q N -0.323 119.421 119.800 -0.094 0.000 2.112 142 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 142 Q C 2.108 178.082 176.000 -0.045 0.000 0.987 142 Q CA 1.938 57.689 55.803 -0.086 0.000 0.858 142 Q CB -0.352 28.340 28.738 -0.078 0.000 0.905 142 Q HN 0.589 nan 8.270 nan 0.000 0.420 143 A N 0.384 123.184 122.820 -0.033 0.000 2.015 143 A HA 0.052 4.371 4.320 -0.001 0.000 0.219 143 A C 2.018 179.590 177.584 -0.020 0.000 1.163 143 A CA 1.284 53.309 52.037 -0.019 0.000 0.646 143 A CB -0.472 18.518 19.000 -0.016 0.000 0.806 143 A HN 0.502 nan 8.150 nan 0.000 0.448 144 A N -1.653 121.150 122.820 -0.028 0.000 2.278 144 A HA 0.434 4.754 4.320 -0.001 0.000 0.212 144 A C 1.583 179.153 177.584 -0.023 0.000 1.213 144 A CA 1.043 53.066 52.037 -0.024 0.000 0.840 144 A CB -0.948 18.035 19.000 -0.028 0.000 0.866 144 A HN 1.799 nan 8.150 nan 0.000 0.489 145 G N -1.653 107.132 108.800 -0.026 0.000 2.141 145 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.231 145 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.231 145 G C 0.126 175.007 174.900 -0.032 0.000 0.984 145 G CA -0.007 45.081 45.100 -0.021 0.000 0.660 145 G HN 0.695 nan 8.290 nan 0.000 0.525 146 V N 1.354 121.234 119.914 -0.057 0.000 2.479 146 V HA 0.565 4.684 4.120 -0.001 0.000 0.281 146 V C 0.999 177.023 176.094 -0.116 0.000 1.031 146 V CA 0.465 62.719 62.300 -0.076 0.000 1.038 146 V CB 0.955 32.720 31.823 -0.097 0.000 0.981 146 V HN 1.039 nan 8.190 nan 0.000 0.478 147 A N 5.314 128.092 122.820 -0.070 0.000 2.294 147 A HA 0.671 4.990 4.320 -0.001 0.000 0.330 147 A C -0.690 176.869 177.584 -0.041 0.000 1.133 147 A CA -0.740 51.271 52.037 -0.044 0.000 0.836 147 A CB 0.484 19.511 19.000 0.046 0.000 1.190 147 A HN 0.820 nan 8.150 nan 0.000 0.492 148 W N 0.444 121.822 121.300 0.130 0.000 2.223 148 W HA 0.430 5.090 4.660 -0.000 0.000 0.334 148 W C 0.858 177.430 176.519 0.089 0.000 1.334 148 W CA 1.383 58.820 57.345 0.154 0.000 1.246 148 W CB 0.742 30.299 29.460 0.162 0.000 1.184 148 W HN 0.935 nan 8.180 nan 0.000 0.563 149 G N -0.080 108.940 108.800 0.367 0.000 2.766 149 G HA2 0.446 4.406 3.960 -0.001 0.000 0.288 149 G HA3 0.446 4.406 3.960 -0.001 0.000 0.288 149 G C 0.305 175.311 174.900 0.176 0.000 1.408 149 G CA -0.012 45.214 45.100 0.209 0.000 0.852 149 G HN 0.468 nan 8.290 nan 0.000 0.487 150 E N -0.751 119.519 120.200 0.117 0.000 2.085 150 E HA -0.011 4.338 4.350 -0.001 0.000 0.194 150 E C 2.590 179.262 176.600 0.120 0.000 0.994 150 E CA 2.510 58.964 56.400 0.090 0.000 0.801 150 E CB -0.721 29.018 29.700 0.065 0.000 0.743 150 E HN 1.268 nan 8.360 nan 0.000 0.453 151 A N 1.278 124.187 122.820 0.149 0.000 2.015 151 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 151 A C 2.016 179.747 177.584 0.245 0.000 1.163 151 A CA 1.664 53.808 52.037 0.179 0.000 0.646 151 A CB -0.229 18.873 19.000 0.170 0.000 0.806 151 A HN 0.489 nan 8.150 nan 0.000 0.448 152 D N 0.244 120.820 120.400 0.293 0.000 2.117 152 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 152 D C 1.846 178.201 176.300 0.092 0.000 0.982 152 D CA 1.043 55.241 54.000 0.331 0.000 0.828 152 D CB -0.245 40.944 40.800 0.649 0.000 0.967 152 D HN 0.318 nan 8.370 nan 0.000 0.464 153 I N 1.490 122.128 120.570 0.113 0.000 2.226 153 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 153 I C 2.425 178.589 176.117 0.078 0.000 1.100 153 I CA 1.103 62.444 61.300 0.067 0.000 1.374 153 I CB -1.505 36.511 38.000 0.025 0.000 1.057 153 I HN -0.036 nan 8.210 nan 0.000 0.413 154 T N 1.369 115.983 114.554 0.101 0.000 2.708 154 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 154 T C 2.033 176.836 174.700 0.172 0.000 1.037 154 T CA 1.742 63.909 62.100 0.112 0.000 1.146 154 T CB -0.309 68.626 68.868 0.112 0.000 0.865 154 T HN 0.452 nan 8.240 nan 0.000 0.435 155 A N 0.816 123.793 122.820 0.262 0.000 1.930 155 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 155 A C 2.281 180.088 177.584 0.373 0.000 1.175 155 A CA 1.084 53.423 52.037 0.503 0.000 0.627 155 A CB -0.737 18.661 19.000 0.663 0.000 0.815 155 A HN 0.524 nan 8.150 nan 0.000 0.443 156 I N -0.521 120.069 120.570 0.034 0.000 2.226 156 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 156 I C 2.458 178.657 176.117 0.137 0.000 1.100 156 I CA 1.618 62.922 61.300 0.005 0.000 1.374 156 I CB -0.226 37.706 38.000 -0.113 0.000 1.057 156 I HN 0.285 nan 8.210 nan 0.000 0.413 157 K N 0.290 120.766 120.400 0.126 0.000 2.057 157 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 157 K C 2.266 178.945 176.600 0.130 0.000 1.049 157 K CA 1.290 57.646 56.287 0.116 0.000 0.931 157 K CB -0.224 32.327 32.500 0.084 0.000 0.714 157 K HN 0.187 nan 8.250 nan 0.000 0.440 158 R N 1.213 121.803 120.500 0.150 0.000 2.081 158 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 158 R C 2.148 178.609 176.300 0.268 0.000 1.131 158 R CA 1.135 57.295 56.100 0.099 0.000 0.960 158 R CB -0.229 30.006 30.300 -0.109 0.000 0.856 158 R HN 0.102 nan 8.270 nan 0.000 0.436 159 L N -0.039 121.469 121.223 0.475 0.000 2.046 159 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 159 L C 2.699 179.823 176.870 0.424 0.000 1.077 159 L CA 1.595 56.787 54.840 0.586 0.000 0.747 159 L CB -0.563 41.807 42.059 0.518 0.000 0.896 159 L HN 0.267 nan 8.230 nan 0.000 0.432 160 S N -0.281 115.575 115.700 0.260 0.000 2.356 160 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 160 S C 1.665 176.326 174.600 0.101 0.000 1.032 160 S CA 1.724 60.020 58.200 0.160 0.000 1.005 160 S CB -0.259 63.008 63.200 0.111 0.000 0.867 160 S HN 0.406 nan 8.310 nan 0.000 0.449 161 D N 0.969 121.425 120.400 0.093 0.000 2.218 161 D HA -0.036 4.604 4.640 -0.001 0.000 0.204 161 D C 1.762 178.072 176.300 0.016 0.000 0.976 161 D CA 0.949 54.974 54.000 0.041 0.000 0.853 161 D CB -0.321 40.495 40.800 0.026 0.000 0.939 161 D HN 0.488 nan 8.370 nan 0.000 0.481 162 M N -0.932 118.697 119.600 0.049 0.000 2.557 162 M HA 0.044 4.524 4.480 -0.001 0.000 0.259 162 M C 1.210 177.381 176.300 -0.215 0.000 1.086 162 M CA 1.065 56.344 55.300 -0.036 0.000 1.096 162 M CB 0.339 32.986 32.600 0.078 0.000 1.424 162 M HN 0.174 nan 8.290 nan 0.000 0.488 163 G N -0.017 108.686 108.800 -0.162 0.000 2.168 163 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.197 163 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.197 163 G C -0.073 174.697 174.900 -0.217 0.000 0.997 163 G CA -0.744 44.239 45.100 -0.194 0.000 0.658 163 G HN 0.367 nan 8.290 nan 0.000 0.513 164 F N 1.479 121.441 119.950 0.021 0.000 2.389 164 F HA 0.502 5.028 4.527 -0.001 0.000 0.337 164 F C 1.194 176.956 175.800 -0.063 0.000 1.112 164 F CA -0.363 57.627 58.000 -0.017 0.000 1.192 164 F CB 0.859 39.873 39.000 0.023 0.000 1.185 164 F HN -0.188 nan 8.300 nan 0.000 0.552 165 K N 2.056 122.497 120.400 0.068 0.000 2.276 165 K HA 0.428 4.747 4.320 -0.001 0.000 0.283 165 K C -0.990 175.606 176.600 -0.006 0.000 1.044 165 K CA -0.477 55.762 56.287 -0.080 0.000 0.944 165 K CB 1.343 33.608 32.500 -0.391 0.000 1.012 165 K HN 0.302 nan 8.250 nan 0.000 0.472 166 V N 3.066 122.979 119.914 -0.002 0.000 2.398 166 V HA 0.178 4.297 4.120 -0.001 0.000 0.286 166 V C 0.036 176.061 176.094 -0.115 0.000 1.026 166 V CA -0.710 61.569 62.300 -0.035 0.000 0.868 166 V CB 1.707 33.528 31.823 -0.004 0.000 0.982 166 V HN 0.758 nan 8.190 nan 0.000 0.443 167 T N 4.459 118.928 114.554 -0.141 0.000 2.875 167 T HA 0.564 4.913 4.350 -0.001 0.000 0.284 167 T C -0.251 174.313 174.700 -0.226 0.000 0.995 167 T CA -0.268 61.694 62.100 -0.230 0.000 1.060 167 T CB 1.616 70.374 68.868 -0.183 0.000 0.967 167 T HN 0.363 nan 8.240 nan 0.000 0.476 168 V N 2.346 122.051 119.914 -0.348 0.000 2.513 168 V HA 0.879 4.998 4.120 -0.001 0.000 0.299 168 V C 0.010 176.037 176.094 -0.111 0.000 1.035 168 V CA -0.546 61.610 62.300 -0.240 0.000 0.889 168 V CB 1.312 32.776 31.823 -0.598 0.000 0.988 168 V HN 1.130 nan 8.190 nan 0.000 0.440 169 A N 2.857 125.692 122.820 0.025 0.000 2.609 169 A HA 0.966 5.286 4.320 -0.001 0.000 0.291 169 A C -0.112 177.646 177.584 0.290 0.000 1.096 169 A CA -0.248 51.772 52.037 -0.029 0.000 0.684 169 A CB 2.020 20.700 19.000 -0.533 0.000 1.282 169 A HN 2.124 nan 8.150 nan 0.000 0.412 170 G N -0.466 108.514 108.800 0.301 0.000 2.491 170 G HA2 0.533 4.493 3.960 -0.001 0.000 0.508 170 G HA3 0.533 4.493 3.960 -0.001 0.000 0.508 170 G C 1.106 176.199 174.900 0.321 0.000 1.143 170 G CA 0.757 46.076 45.100 0.365 0.000 1.277 170 G HN 2.789 nan 8.290 nan 0.000 0.599 171 G N -0.496 108.444 108.800 0.235 0.000 2.249 171 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.273 171 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.273 171 G C 0.637 175.724 174.900 0.313 0.000 1.036 171 G CA 0.633 45.860 45.100 0.211 0.000 0.824 171 G HN 1.931 nan 8.290 nan 0.000 0.504 172 L N 0.715 122.143 121.223 0.342 0.000 2.513 172 L HA 0.601 4.940 4.340 -0.001 0.000 0.272 172 L C 0.738 177.830 176.870 0.369 0.000 1.187 172 L CA 0.842 55.915 54.840 0.389 0.000 0.895 172 L CB 0.560 42.782 42.059 0.272 0.000 1.147 172 L HN 0.734 nan 8.230 nan 0.000 0.483 173 A N 4.255 127.285 122.820 0.350 0.000 2.330 173 A HA 0.468 4.788 4.320 -0.001 0.000 0.329 173 A C 0.612 178.262 177.584 0.110 0.000 1.135 173 A CA -0.642 51.551 52.037 0.261 0.000 0.817 173 A CB 0.891 19.994 19.000 0.171 0.000 1.269 173 A HN 0.818 nan 8.150 nan 0.000 0.469 174 L N 0.848 121.948 121.223 -0.204 0.000 2.013 174 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 174 L C 2.554 179.296 176.870 -0.213 0.000 1.073 174 L CA 2.863 57.384 54.840 -0.533 0.000 0.753 174 L CB -0.527 41.187 42.059 -0.575 0.000 0.890 174 L HN 0.886 nan 8.230 nan 0.000 0.432 175 E N -1.647 118.497 120.200 -0.093 0.000 2.409 175 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 175 E C 1.056 177.660 176.600 0.008 0.000 1.024 175 E CA 1.208 57.586 56.400 -0.037 0.000 0.861 175 E CB -0.529 29.166 29.700 -0.008 0.000 0.788 175 E HN 0.553 nan 8.360 nan 0.000 0.521 176 D N 1.252 121.685 120.400 0.055 0.000 2.277 176 D HA 0.005 4.644 4.640 -0.001 0.000 0.208 176 D C 2.188 178.539 176.300 0.084 0.000 0.962 176 D CA 0.362 54.416 54.000 0.090 0.000 0.865 176 D CB -0.079 40.835 40.800 0.190 0.000 0.939 176 D HN 0.255 nan 8.370 nan 0.000 0.510 177 L N 0.878 122.129 121.223 0.046 0.000 2.042 177 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 177 L C -0.463 176.510 176.870 0.171 0.000 1.076 177 L CA 1.317 56.217 54.840 0.100 0.000 0.749 177 L CB -1.760 40.281 42.059 -0.030 0.000 0.893 177 L HN 0.034 nan 8.230 nan 0.000 0.432 178 P HA -0.165 nan 4.420 nan 0.000 0.221 178 P C 1.803 179.032 177.300 -0.118 0.000 1.145 178 P CA 1.185 64.242 63.100 -0.073 0.000 0.795 178 P CB -0.011 31.640 31.700 -0.082 0.000 0.775 179 L N -2.774 118.327 121.223 -0.203 0.000 2.187 179 L HA -0.131 4.208 4.340 -0.001 0.000 0.213 179 L C 1.603 178.153 176.870 -0.533 0.000 1.100 179 L CA 1.431 56.004 54.840 -0.444 0.000 0.765 179 L CB -0.821 40.797 42.059 -0.734 0.000 0.904 179 L HN -0.017 nan 8.230 nan 0.000 0.437 180 F N -0.732 119.273 119.950 0.091 0.000 2.695 180 F HA 0.166 4.692 4.527 -0.002 0.000 0.303 180 F C 1.323 177.276 175.800 0.255 0.000 1.091 180 F CA -0.405 57.738 58.000 0.238 0.000 1.300 180 F CB -0.023 39.262 39.000 0.475 0.000 1.071 180 F HN -0.142 nan 8.300 nan 0.000 0.578 181 K N 0.787 121.202 120.400 0.025 0.000 2.485 181 K HA 0.225 4.544 4.320 -0.001 0.000 0.277 181 K C 1.283 177.795 176.600 -0.148 0.000 0.990 181 K CA 1.130 57.195 56.287 -0.369 0.000 0.994 181 K CB 0.250 32.505 32.500 -0.408 0.000 0.906 181 K HN 0.427 nan 8.250 nan 0.000 0.488 182 G N 3.210 111.892 108.800 -0.196 0.000 2.176 182 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 182 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 182 G C 0.012 174.991 174.900 0.132 0.000 0.979 182 G CA 0.243 45.327 45.100 -0.026 0.000 0.641 182 G HN 0.569 nan 8.290 nan 0.000 0.530 183 I N 1.745 122.492 120.570 0.294 0.000 2.433 183 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 183 I C -1.971 174.386 176.117 0.400 0.000 1.001 183 I CA -2.638 58.842 61.300 0.300 0.000 1.119 183 I CB 2.347 40.520 38.000 0.288 0.000 1.289 183 I HN -0.157 nan 8.210 nan 0.000 0.438 184 P HA 0.149 nan 4.420 nan 0.000 0.226 184 P C -0.223 177.077 177.300 0.001 0.000 1.783 184 P CA -0.191 63.001 63.100 0.153 0.000 0.980 184 P CB -0.432 31.332 31.700 0.106 0.000 1.967 185 I N 1.608 122.113 120.570 -0.108 0.000 2.683 185 I HA -0.089 4.080 4.170 -0.001 0.000 0.286 185 I C 2.167 178.074 176.117 -0.351 0.000 1.175 185 I CA 0.399 61.486 61.300 -0.354 0.000 1.429 185 I CB -0.522 37.004 38.000 -0.791 0.000 1.371 185 I HN 0.420 nan 8.210 nan 0.000 0.569 186 H N 5.795 124.650 119.070 -0.359 0.000 2.372 186 H HA 0.168 4.723 4.556 -0.001 0.000 0.301 186 H C -0.368 174.784 175.328 -0.293 0.000 1.065 186 H CA 0.695 56.586 56.048 -0.263 0.000 1.364 186 H CB 0.922 30.577 29.762 -0.178 0.000 1.406 186 H HN 0.357 nan 8.280 nan 0.000 0.521 187 V N 0.824 120.456 119.914 -0.470 0.000 2.891 187 V HA 0.192 4.311 4.120 -0.001 0.000 0.304 187 V C -1.374 174.386 176.094 -0.557 0.000 1.171 187 V CA -0.699 61.325 62.300 -0.459 0.000 0.943 187 V CB 2.129 33.746 31.823 -0.343 0.000 1.037 187 V HN 0.122 nan 8.190 nan 0.000 0.427 188 F N 3.952 123.734 119.950 -0.280 0.000 2.436 188 F HA 0.634 5.160 4.527 -0.001 0.000 0.340 188 F C 0.309 175.951 175.800 -0.263 0.000 1.113 188 F CA -0.547 57.287 58.000 -0.276 0.000 1.022 188 F CB 1.541 40.392 39.000 -0.249 0.000 1.128 188 F HN 0.238 nan 8.300 nan 0.000 0.466 189 I N 3.380 123.917 120.570 -0.056 0.000 2.353 189 I HA 0.582 4.752 4.170 -0.001 0.000 0.293 189 I C -0.230 175.793 176.117 -0.155 0.000 0.992 189 I CA -0.633 60.592 61.300 -0.125 0.000 1.268 189 I CB 1.388 39.305 38.000 -0.139 0.000 1.387 189 I HN 0.609 nan 8.210 nan 0.000 0.478 190 A N 4.323 126.992 122.820 -0.252 0.000 2.335 190 A HA 0.740 5.059 4.320 -0.001 0.000 0.304 190 A C 0.278 177.768 177.584 -0.158 0.000 1.118 190 A CA -0.311 51.561 52.037 -0.275 0.000 0.757 190 A CB 1.353 19.948 19.000 -0.674 0.000 1.188 190 A HN 0.868 nan 8.150 nan 0.000 0.460 191 G N 0.889 109.650 108.800 -0.065 0.000 2.571 191 G HA2 0.100 4.060 3.960 -0.001 0.000 0.225 191 G HA3 0.100 4.060 3.960 -0.001 0.000 0.225 191 G C 1.188 176.084 174.900 -0.006 0.000 1.731 191 G CA 0.101 45.182 45.100 -0.033 0.000 0.858 191 G HN 0.661 nan 8.290 nan 0.000 0.611 192 R N 1.012 121.528 120.500 0.026 0.000 2.096 192 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 192 R C 2.967 179.304 176.300 0.063 0.000 1.127 192 R CA 1.681 57.806 56.100 0.041 0.000 0.968 192 R CB -0.286 30.045 30.300 0.051 0.000 0.861 192 R HN 0.481 nan 8.270 nan 0.000 0.440 193 S N 0.092 115.849 115.700 0.096 0.000 2.442 193 S HA -0.088 4.382 4.470 -0.001 0.000 0.236 193 S C 1.831 176.536 174.600 0.175 0.000 1.007 193 S CA 0.928 59.231 58.200 0.171 0.000 0.965 193 S CB -0.220 63.168 63.200 0.312 0.000 0.773 193 S HN 0.247 nan 8.310 nan 0.000 0.504 194 I N 0.693 121.313 120.570 0.083 0.000 2.685 194 I HA 0.093 4.262 4.170 -0.001 0.000 0.251 194 I C 2.936 179.075 176.117 0.036 0.000 1.102 194 I CA 0.187 61.522 61.300 0.058 0.000 1.442 194 I CB -0.135 37.853 38.000 -0.020 0.000 1.194 194 I HN 0.131 nan 8.210 nan 0.000 0.448 195 R N 0.906 121.416 120.500 0.017 0.000 2.105 195 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 195 R C 0.877 177.190 176.300 0.022 0.000 1.135 195 R CA 1.389 57.496 56.100 0.012 0.000 0.967 195 R CB -0.228 30.074 30.300 0.003 0.000 0.861 195 R HN 0.350 nan 8.270 nan 0.000 0.442 196 D N -0.227 120.192 120.400 0.031 0.000 2.349 196 D HA 0.135 4.774 4.640 -0.001 0.000 0.214 196 D C 0.053 176.375 176.300 0.036 0.000 1.063 196 D CA 0.065 54.084 54.000 0.031 0.000 0.847 196 D CB 0.339 41.158 40.800 0.032 0.000 0.933 196 D HN 0.143 nan 8.370 nan 0.000 0.513 197 A N 0.627 123.474 122.820 0.045 0.000 2.425 197 A HA 0.451 4.770 4.320 -0.001 0.000 0.242 197 A C 1.683 179.287 177.584 0.033 0.000 1.077 197 A CA 0.345 52.409 52.037 0.045 0.000 0.781 197 A CB 0.570 19.605 19.000 0.058 0.000 1.020 197 A HN 0.139 nan 8.150 nan 0.000 0.494 198 A N 1.112 123.949 122.820 0.028 0.000 1.940 198 A HA 0.076 4.396 4.320 -0.001 0.000 0.219 198 A C 1.496 179.094 177.584 0.023 0.000 1.176 198 A CA 2.107 54.157 52.037 0.022 0.000 0.631 198 A CB -0.324 18.687 19.000 0.019 0.000 0.814 198 A HN 1.381 nan 8.150 nan 0.000 0.446 199 S N -1.098 114.617 115.700 0.026 0.000 2.653 199 S HA 0.509 4.979 4.470 -0.001 0.000 0.272 199 S C -2.159 172.461 174.600 0.034 0.000 1.221 199 S CA -1.415 56.801 58.200 0.026 0.000 1.149 199 S CB 1.116 64.330 63.200 0.023 0.000 1.029 199 S HN 0.032 nan 8.310 nan 0.000 0.481 200 P HA -0.130 nan 4.420 nan 0.000 0.216 200 P C 1.541 178.862 177.300 0.036 0.000 1.150 200 P CA 0.826 63.947 63.100 0.035 0.000 0.843 200 P CB 0.153 31.867 31.700 0.023 0.000 0.787 201 V N -0.002 119.929 119.914 0.028 0.000 2.255 201 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 201 V C 2.508 178.623 176.094 0.036 0.000 1.051 201 V CA 2.155 64.470 62.300 0.026 0.000 1.018 201 V CB -1.117 30.718 31.823 0.020 0.000 0.641 201 V HN 0.110 nan 8.190 nan 0.000 0.445 202 E N 0.308 120.528 120.200 0.035 0.000 2.150 202 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 202 E C 2.086 178.717 176.600 0.052 0.000 0.985 202 E CA 1.369 57.790 56.400 0.035 0.000 0.814 202 E CB -0.438 29.277 29.700 0.024 0.000 0.752 202 E HN 0.529 nan 8.360 nan 0.000 0.466 203 A N 0.710 123.574 122.820 0.073 0.000 1.873 203 A HA -0.038 4.282 4.320 -0.001 0.000 0.215 203 A C 2.441 180.163 177.584 0.230 0.000 1.186 203 A CA 2.012 54.126 52.037 0.128 0.000 0.616 203 A CB -1.008 18.081 19.000 0.149 0.000 0.823 203 A HN 0.349 nan 8.150 nan 0.000 0.442 204 A N -0.159 122.761 122.820 0.167 0.000 1.908 204 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 204 A C 2.240 179.914 177.584 0.151 0.000 1.181 204 A CA 1.640 53.770 52.037 0.154 0.000 0.627 204 A CB -0.482 18.547 19.000 0.047 0.000 0.818 204 A HN 0.555 nan 8.150 nan 0.000 0.445 205 R N -0.698 119.859 120.500 0.095 0.000 2.096 205 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 205 R C 2.463 178.803 176.300 0.067 0.000 1.127 205 R CA 1.646 57.787 56.100 0.069 0.000 0.968 205 R CB -0.306 30.019 30.300 0.042 0.000 0.861 205 R HN 0.696 nan 8.270 nan 0.000 0.440 206 Q N -0.428 119.404 119.800 0.053 0.000 2.079 206 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 206 Q C 1.802 177.780 176.000 -0.038 0.000 0.974 206 Q CA 1.451 57.242 55.803 -0.019 0.000 0.840 206 Q CB -0.118 28.570 28.738 -0.083 0.000 0.898 206 Q HN 0.277 nan 8.270 nan 0.000 0.430 207 F N 1.238 121.181 119.950 -0.012 0.000 2.095 207 F HA -0.236 4.291 4.527 0.000 0.000 0.298 207 F C 2.349 178.146 175.800 -0.005 0.000 1.104 207 F CA 1.174 59.158 58.000 -0.027 0.000 1.232 207 F CB 0.006 38.982 39.000 -0.040 0.000 0.987 207 F HN -0.064 nan 8.300 nan 0.000 0.475 208 K N 0.225 120.739 120.400 0.191 0.000 2.026 208 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 208 K C 2.142 178.802 176.600 0.099 0.000 1.048 208 K CA 1.246 57.606 56.287 0.123 0.000 0.929 208 K CB -0.485 32.067 32.500 0.086 0.000 0.713 208 K HN 0.285 nan 8.250 nan 0.000 0.439 209 R N 0.295 120.837 120.500 0.070 0.000 2.083 209 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 209 R C 2.595 178.930 176.300 0.059 0.000 1.137 209 R CA 1.662 57.793 56.100 0.052 0.000 0.951 209 R CB -0.446 29.868 30.300 0.023 0.000 0.851 209 R HN 0.128 nan 8.270 nan 0.000 0.434 210 S N 0.597 116.323 115.700 0.043 0.000 2.368 210 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 210 S C 1.969 176.661 174.600 0.154 0.000 1.029 210 S CA 0.832 59.058 58.200 0.042 0.000 0.988 210 S CB -0.097 63.081 63.200 -0.036 0.000 0.838 210 S HN 0.192 nan 8.310 nan 0.000 0.462 211 I N 1.636 122.333 120.570 0.212 0.000 2.163 211 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 211 I C 2.771 179.115 176.117 0.379 0.000 1.085 211 I CA 1.273 62.803 61.300 0.382 0.000 1.347 211 I CB -0.480 37.663 38.000 0.237 0.000 1.044 211 I HN 0.384 nan 8.210 nan 0.000 0.408 212 A N -0.088 122.863 122.820 0.218 0.000 1.972 212 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 212 A C 2.236 179.910 177.584 0.150 0.000 1.169 212 A CA 1.450 53.591 52.037 0.173 0.000 0.635 212 A CB -0.354 18.712 19.000 0.111 0.000 0.810 212 A HN 0.342 nan 8.150 nan 0.000 0.446 213 E N -0.045 120.226 120.200 0.119 0.000 2.046 213 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 213 E C 2.041 178.660 176.600 0.033 0.000 0.982 213 E CA 0.842 57.279 56.400 0.062 0.000 0.800 213 E CB -0.378 29.338 29.700 0.026 0.000 0.756 213 E HN 0.660 nan 8.360 nan 0.000 0.449 214 L N -0.881 120.366 121.223 0.041 0.000 2.201 214 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 214 L C 1.997 178.641 176.870 -0.376 0.000 1.105 214 L CA 0.784 55.500 54.840 -0.207 0.000 0.775 214 L CB -0.106 41.748 42.059 -0.342 0.000 0.913 214 L HN 0.209 nan 8.230 nan 0.000 0.440 215 W N -0.389 120.952 121.300 0.068 0.000 2.870 215 W HA 0.306 4.966 4.660 0.000 0.000 0.358 215 W C 1.046 177.598 176.519 0.054 0.000 1.043 215 W CA -0.104 57.284 57.345 0.073 0.000 1.692 215 W CB 0.077 29.596 29.460 0.099 0.000 1.100 215 W HN -0.022 nan 8.180 nan 0.000 0.557 216 G N 0.000 108.911 108.800 0.184 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