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 3ktl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAA LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEEARKIFR F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 E N 0.821 121.044 120.200 0.038 0.000 2.221 3 E HA 0.530 4.877 4.350 -0.005 0.000 0.268 3 E C -0.988 175.644 176.600 0.054 0.000 0.933 3 E CA -0.696 55.727 56.400 0.038 0.000 0.809 3 E CB 1.452 31.172 29.700 0.033 0.000 1.190 3 E HN 0.371 nan 8.360 nan 0.000 0.406 4 K N 2.580 123.010 120.400 0.051 0.000 2.355 4 K HA 0.184 4.501 4.320 -0.005 0.000 0.270 4 K C -2.317 174.336 176.600 0.088 0.000 1.003 4 K CA -1.383 54.947 56.287 0.071 0.000 0.957 4 K CB 0.285 32.818 32.500 0.056 0.000 0.939 4 K HN 0.277 nan 8.250 nan 0.000 0.482 5 P HA -0.019 nan 4.420 nan 0.000 0.267 5 P C -1.179 176.184 177.300 0.105 0.000 1.200 5 P CA 0.104 63.272 63.100 0.114 0.000 0.772 5 P CB 0.477 32.254 31.700 0.128 0.000 0.855 6 K N 2.799 123.237 120.400 0.064 0.000 2.413 6 K HA 0.418 4.735 4.320 -0.005 0.000 0.257 6 K C -1.120 175.457 176.600 -0.038 0.000 0.946 6 K CA -0.433 55.852 56.287 -0.003 0.000 0.823 6 K CB 0.551 33.029 32.500 -0.038 0.000 1.109 6 K HN 0.343 nan 8.250 nan 0.000 0.427 7 L N 5.093 126.277 121.223 -0.066 0.000 2.275 7 L HA 0.371 4.708 4.340 -0.005 0.000 0.288 7 L C -0.153 176.677 176.870 -0.067 0.000 1.046 7 L CA -0.827 54.000 54.840 -0.022 0.000 0.805 7 L CB 0.973 43.023 42.059 -0.016 0.000 1.193 7 L HN 0.571 nan 8.230 nan 0.000 0.426 8 H N 4.140 123.310 119.070 0.167 0.000 2.581 8 H HA 0.434 4.987 4.556 -0.005 0.000 0.308 8 H C -1.303 174.271 175.328 0.409 0.000 1.040 8 H CA -0.207 55.983 56.048 0.237 0.000 1.231 8 H CB 1.577 31.473 29.762 0.223 0.000 1.396 8 H HN 0.494 nan 8.280 nan 0.000 0.467 9 Y N 2.627 123.143 120.300 0.359 0.000 2.750 9 Y HA 0.156 4.704 4.550 -0.004 0.000 0.335 9 Y C -1.067 175.178 175.900 0.576 0.000 1.252 9 Y CA -1.680 56.695 58.100 0.459 0.000 1.064 9 Y CB 1.192 39.880 38.460 0.379 0.000 1.321 9 Y HN 0.436 nan 8.280 nan 0.000 0.451 10 F N 1.320 121.152 119.950 -0.196 0.000 2.399 10 F HA 0.404 4.928 4.527 -0.005 0.000 0.313 10 F C 0.349 176.245 175.800 0.159 0.000 1.202 10 F CA -0.761 57.234 58.000 -0.009 0.000 1.192 10 F CB 0.525 39.459 39.000 -0.111 0.000 1.256 10 F HN 0.462 nan 8.300 nan 0.000 0.558 11 N N 2.091 120.681 118.700 -0.183 0.000 2.807 11 N HA 0.460 5.197 4.740 -0.005 0.000 0.259 11 N C -1.220 173.961 175.510 -0.547 0.000 1.149 11 N CA 0.276 52.981 53.050 -0.575 0.000 1.042 11 N CB -0.100 37.799 38.487 -0.981 0.000 1.367 11 N HN 0.928 nan 8.380 nan 0.000 0.516 12 A N 2.411 124.930 122.820 -0.501 0.000 2.544 12 A HA 0.398 4.715 4.320 -0.005 0.000 0.291 12 A C 0.631 178.127 177.584 -0.147 0.000 1.055 12 A CA -0.645 51.099 52.037 -0.487 0.000 0.651 12 A CB 0.866 19.221 19.000 -1.075 0.000 1.296 12 A HN 0.437 nan 8.150 nan 0.000 0.431 13 R N 0.284 120.754 120.500 -0.050 0.000 2.082 13 R HA 0.220 4.557 4.340 -0.005 0.000 0.228 13 R C 1.837 178.200 176.300 0.105 0.000 1.140 13 R CA 1.982 58.116 56.100 0.057 0.000 0.920 13 R CB -0.670 29.637 30.300 0.012 0.000 0.828 13 R HN 1.796 nan 8.270 nan 0.000 0.430 14 G N 0.681 109.571 108.800 0.149 0.000 2.661 14 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.327 14 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.327 14 G C 0.435 175.359 174.900 0.041 0.000 1.320 14 G CA 0.921 46.182 45.100 0.268 0.000 0.997 14 G HN 0.440 nan 8.290 nan 0.000 0.543 15 R N -0.609 119.826 120.500 -0.108 0.000 2.359 15 R HA 0.307 4.644 4.340 -0.005 0.000 0.231 15 R C 2.119 178.206 176.300 -0.355 0.000 0.913 15 R CA 0.612 56.591 56.100 -0.202 0.000 1.075 15 R CB 0.134 30.349 30.300 -0.142 0.000 1.087 15 R HN 0.401 nan 8.270 nan 0.000 0.515 16 M N 0.237 119.514 119.600 -0.539 0.000 2.516 16 M HA 0.079 4.556 4.480 -0.005 0.000 0.259 16 M C 1.669 177.914 176.300 -0.091 0.000 1.146 16 M CA 1.284 56.349 55.300 -0.391 0.000 1.122 16 M CB 0.469 32.772 32.600 -0.494 0.000 1.341 16 M HN -0.173 nan 8.290 nan 0.000 0.478 17 E N -0.184 120.025 120.200 0.015 0.000 2.153 17 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 17 E C 1.788 178.564 176.600 0.293 0.000 0.988 17 E CA 1.717 58.256 56.400 0.232 0.000 0.811 17 E CB -0.142 29.741 29.700 0.306 0.000 0.746 17 E HN 0.628 nan 8.360 nan 0.000 0.466 18 S N -1.606 114.170 115.700 0.128 0.000 2.428 18 S HA -0.100 4.367 4.470 -0.005 0.000 0.230 18 S C 2.014 176.694 174.600 0.133 0.000 1.014 18 S CA 1.314 59.585 58.200 0.118 0.000 0.957 18 S CB -0.488 62.685 63.200 -0.045 0.000 0.784 18 S HN 0.201 nan 8.310 nan 0.000 0.499 19 T N 2.170 116.741 114.554 0.028 0.000 2.851 19 T HA 0.085 4.432 4.350 -0.005 0.000 0.262 19 T C 1.956 176.565 174.700 -0.152 0.000 1.043 19 T CA 0.847 62.917 62.100 -0.050 0.000 1.140 19 T CB -0.193 68.614 68.868 -0.103 0.000 0.872 19 T HN 0.410 nan 8.240 nan 0.000 0.446 20 R N 0.015 120.442 120.500 -0.123 0.000 2.112 20 R HA -0.164 4.173 4.340 -0.005 0.000 0.242 20 R C 2.257 178.383 176.300 -0.289 0.000 1.137 20 R CA 1.891 57.891 56.100 -0.167 0.000 0.944 20 R CB -0.491 29.948 30.300 0.232 0.000 0.857 20 R HN 0.407 nan 8.270 nan 0.000 0.435 21 W N 0.760 121.877 121.300 -0.304 0.000 2.317 21 W HA -0.221 4.436 4.660 -0.005 0.000 0.318 21 W C 2.191 178.459 176.519 -0.418 0.000 1.227 21 W CA 1.006 58.059 57.345 -0.487 0.000 1.269 21 W CB -0.779 28.613 29.460 -0.113 0.000 1.155 21 W HN 0.102 nan 8.180 nan 0.000 0.484 22 L N -0.171 121.049 121.223 -0.004 0.000 2.017 22 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 22 L C 2.190 178.977 176.870 -0.139 0.000 1.073 22 L CA 1.833 56.637 54.840 -0.060 0.000 0.745 22 L CB -1.219 40.849 42.059 0.014 0.000 0.894 22 L HN -0.012 nan 8.230 nan 0.000 0.432 23 L N -0.949 120.167 121.223 -0.178 0.000 2.046 23 L HA -0.183 4.155 4.340 -0.005 0.000 0.208 23 L C 2.571 179.364 176.870 -0.130 0.000 1.077 23 L CA 1.227 55.970 54.840 -0.162 0.000 0.747 23 L CB -0.760 41.176 42.059 -0.205 0.000 0.896 23 L HN 0.358 nan 8.230 nan 0.000 0.432 24 A N -0.327 122.379 122.820 -0.191 0.000 1.968 24 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 24 A C 2.497 179.926 177.584 -0.258 0.000 1.169 24 A CA 1.361 53.255 52.037 -0.239 0.000 0.638 24 A CB -0.576 18.087 19.000 -0.562 0.000 0.812 24 A HN 0.384 nan 8.150 nan 0.000 0.446 25 A N -0.071 122.581 122.820 -0.280 0.000 1.933 25 A HA 0.187 4.504 4.320 -0.005 0.000 0.218 25 A C 2.295 179.797 177.584 -0.137 0.000 1.175 25 A CA 1.773 53.712 52.037 -0.163 0.000 0.628 25 A CB -0.764 18.176 19.000 -0.101 0.000 0.814 25 A HN 1.058 nan 8.150 nan 0.000 0.444 26 A N -1.533 121.180 122.820 -0.179 0.000 2.235 26 A HA 0.392 4.709 4.320 -0.005 0.000 0.208 26 A C 1.749 179.182 177.584 -0.251 0.000 1.172 26 A CA 1.175 53.077 52.037 -0.225 0.000 0.786 26 A CB -1.088 17.692 19.000 -0.367 0.000 0.804 26 A HN 1.920 nan 8.150 nan 0.000 0.479 27 G N -1.150 107.536 108.800 -0.190 0.000 2.221 27 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.265 27 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.265 27 G C -0.025 174.769 174.900 -0.177 0.000 1.041 27 G CA 0.242 45.251 45.100 -0.151 0.000 0.807 27 G HN 0.837 nan 8.290 nan 0.000 0.502 28 V N 0.373 120.164 119.914 -0.205 0.000 2.350 28 V HA 0.401 4.518 4.120 -0.005 0.000 0.276 28 V C 0.706 176.804 176.094 0.008 0.000 1.028 28 V CA -0.672 61.531 62.300 -0.162 0.000 0.860 28 V CB 1.698 33.336 31.823 -0.308 0.000 0.990 28 V HN 0.496 nan 8.190 nan 0.000 0.453 29 E N 4.885 125.072 120.200 -0.022 0.000 2.324 29 E HA 0.352 4.699 4.350 -0.005 0.000 0.271 29 E C -0.940 175.690 176.600 0.049 0.000 1.028 29 E CA -0.278 56.086 56.400 -0.061 0.000 0.890 29 E CB 0.517 30.173 29.700 -0.073 0.000 1.004 29 E HN 0.575 nan 8.360 nan 0.000 0.431 30 F N 1.262 121.190 119.950 -0.038 0.000 2.611 30 F HA 0.583 5.107 4.527 -0.004 0.000 0.324 30 F C -0.470 175.304 175.800 -0.043 0.000 1.061 30 F CA -1.186 56.795 58.000 -0.031 0.000 0.954 30 F CB 1.016 40.001 39.000 -0.025 0.000 1.301 30 F HN 0.227 nan 8.300 nan 0.000 0.482 31 E N 0.658 120.943 120.200 0.140 0.000 2.202 31 E HA 0.380 4.727 4.350 -0.005 0.000 0.272 31 E C -1.235 175.391 176.600 0.042 0.000 0.951 31 E CA -0.978 55.429 56.400 0.011 0.000 0.813 31 E CB 2.199 31.880 29.700 -0.032 0.000 1.151 31 E HN 0.633 nan 8.360 nan 0.000 0.398 32 E N 1.563 121.681 120.200 -0.137 0.000 2.212 32 E HA 0.290 4.637 4.350 -0.005 0.000 0.268 32 E C -0.828 175.448 176.600 -0.540 0.000 0.902 32 E CA -0.688 55.503 56.400 -0.347 0.000 0.779 32 E CB 2.331 31.686 29.700 -0.574 0.000 1.172 32 E HN 0.130 nan 8.360 nan 0.000 0.409 33 K N 3.401 123.510 120.400 -0.485 0.000 2.507 33 K HA 0.285 4.602 4.320 -0.005 0.000 0.253 33 K C -1.421 175.101 176.600 -0.129 0.000 0.969 33 K CA -0.535 55.555 56.287 -0.328 0.000 0.908 33 K CB 0.499 32.838 32.500 -0.268 0.000 1.127 33 K HN 0.278 nan 8.250 nan 0.000 0.437 34 F N 4.873 124.876 119.950 0.088 0.000 2.411 34 F HA 0.341 4.865 4.527 -0.005 0.000 0.355 34 F C 0.679 176.542 175.800 0.105 0.000 1.117 34 F CA -0.811 57.257 58.000 0.114 0.000 1.139 34 F CB 0.561 39.614 39.000 0.088 0.000 1.120 34 F HN 0.289 nan 8.300 nan 0.000 0.493 35 I N 5.205 125.971 120.570 0.326 0.000 2.533 35 I HA 0.060 4.227 4.170 -0.005 0.000 0.284 35 I C 1.150 177.342 176.117 0.124 0.000 1.109 35 I CA 0.085 61.488 61.300 0.172 0.000 1.412 35 I CB 0.713 38.784 38.000 0.118 0.000 1.396 35 I HN 0.534 nan 8.210 nan 0.000 0.543 36 K N 3.913 124.346 120.400 0.054 0.000 2.380 36 K HA 0.197 4.514 4.320 -0.005 0.000 0.198 36 K C 0.022 176.589 176.600 -0.055 0.000 1.070 36 K CA 0.234 56.533 56.287 0.020 0.000 1.040 36 K CB 0.658 33.179 32.500 0.035 0.000 0.903 36 K HN 0.772 nan 8.250 nan 0.000 0.549 37 S N -2.076 113.566 115.700 -0.097 0.000 2.596 37 S HA 0.552 5.019 4.470 -0.005 0.000 0.270 37 S C 0.646 175.141 174.600 -0.175 0.000 1.155 37 S CA -0.325 57.799 58.200 -0.128 0.000 0.827 37 S CB 1.654 64.808 63.200 -0.077 0.000 1.130 37 S HN -0.054 nan 8.310 nan 0.000 0.467 38 A N 0.661 123.374 122.820 -0.178 0.000 1.972 38 A HA 0.006 4.323 4.320 -0.005 0.000 0.219 38 A C 1.746 179.267 177.584 -0.106 0.000 1.169 38 A CA 1.857 53.793 52.037 -0.167 0.000 0.635 38 A CB -1.081 17.837 19.000 -0.137 0.000 0.810 38 A HN 0.858 nan 8.150 nan 0.000 0.446 39 E N 0.518 120.668 120.200 -0.083 0.000 2.110 39 E HA -0.151 4.197 4.350 -0.005 0.000 0.193 39 E C 1.485 178.052 176.600 -0.054 0.000 0.988 39 E CA 1.373 57.738 56.400 -0.059 0.000 0.804 39 E CB -0.223 29.449 29.700 -0.047 0.000 0.745 39 E HN 0.545 nan 8.360 nan 0.000 0.458 40 D N -0.325 120.041 120.400 -0.056 0.000 2.117 40 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 40 D C 1.851 178.129 176.300 -0.037 0.000 0.987 40 D CA 0.553 54.532 54.000 -0.035 0.000 0.829 40 D CB -0.167 40.627 40.800 -0.010 0.000 0.961 40 D HN 0.098 nan 8.370 nan 0.000 0.460 41 L N 0.967 122.152 121.223 -0.063 0.000 2.093 41 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 41 L C 1.273 178.126 176.870 -0.028 0.000 1.085 41 L CA 1.728 56.544 54.840 -0.040 0.000 0.755 41 L CB -0.377 41.630 42.059 -0.087 0.000 0.904 41 L HN -0.183 nan 8.230 nan 0.000 0.435 42 D N -0.345 120.030 120.400 -0.042 0.000 2.218 42 D HA -0.198 4.439 4.640 -0.005 0.000 0.204 42 D C 2.059 178.329 176.300 -0.051 0.000 0.976 42 D CA 0.925 54.904 54.000 -0.034 0.000 0.853 42 D CB -0.009 40.770 40.800 -0.034 0.000 0.939 42 D HN 0.405 nan 8.370 nan 0.000 0.481 43 K N 0.452 120.812 120.400 -0.068 0.000 2.062 43 K HA -0.047 4.270 4.320 -0.005 0.000 0.205 43 K C 2.232 178.730 176.600 -0.170 0.000 1.051 43 K CA 0.376 56.601 56.287 -0.103 0.000 0.941 43 K CB -0.074 32.367 32.500 -0.099 0.000 0.719 43 K HN 0.093 nan 8.250 nan 0.000 0.440 44 L N 0.661 121.786 121.223 -0.164 0.000 2.013 44 L HA -0.243 4.094 4.340 -0.005 0.000 0.212 44 L C 2.682 179.485 176.870 -0.111 0.000 1.073 44 L CA 1.597 56.311 54.840 -0.210 0.000 0.753 44 L CB -0.402 41.610 42.059 -0.079 0.000 0.890 44 L HN 0.177 nan 8.230 nan 0.000 0.432 45 R N -0.276 120.198 120.500 -0.044 0.000 2.070 45 R HA -0.132 4.205 4.340 -0.005 0.000 0.233 45 R C 2.131 178.417 176.300 -0.023 0.000 1.137 45 R CA 1.640 57.735 56.100 -0.008 0.000 0.945 45 R CB -0.469 29.836 30.300 0.009 0.000 0.845 45 R HN 0.382 nan 8.270 nan 0.000 0.430 46 N N 0.810 119.484 118.700 -0.043 0.000 2.289 46 N HA -0.130 4.607 4.740 -0.005 0.000 0.184 46 N C 0.876 176.358 175.510 -0.045 0.000 1.016 46 N CA 1.195 54.222 53.050 -0.038 0.000 0.872 46 N CB -0.275 38.186 38.487 -0.042 0.000 0.973 46 N HN 0.180 nan 8.380 nan 0.000 0.433 47 D N -0.456 119.886 120.400 -0.095 0.000 2.348 47 D HA 0.074 4.711 4.640 -0.005 0.000 0.216 47 D C 1.284 177.616 176.300 0.053 0.000 0.970 47 D CA 0.756 54.691 54.000 -0.108 0.000 0.889 47 D CB -0.283 40.265 40.800 -0.420 0.000 0.912 47 D HN 0.358 nan 8.370 nan 0.000 0.524 48 G N -0.053 108.783 108.800 0.061 0.000 2.159 48 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.256 48 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.256 48 G C 0.751 175.757 174.900 0.178 0.000 0.977 48 G CA 0.201 45.359 45.100 0.097 0.000 0.652 48 G HN 0.285 nan 8.290 nan 0.000 0.531 49 Y N -0.154 120.101 120.300 -0.074 0.000 2.516 49 Y HA 0.354 4.902 4.550 -0.004 0.000 0.291 49 Y C 1.724 177.563 175.900 -0.101 0.000 1.131 49 Y CA 0.339 58.377 58.100 -0.104 0.000 1.281 49 Y CB 0.248 38.612 38.460 -0.160 0.000 1.013 49 Y HN 0.321 nan 8.280 nan 0.000 0.554 50 L N -0.084 121.183 121.223 0.074 0.000 2.345 50 L HA 0.245 4.582 4.340 -0.005 0.000 0.274 50 L C 1.231 178.062 176.870 -0.066 0.000 0.999 50 L CA -0.271 54.584 54.840 0.024 0.000 0.849 50 L CB 1.530 43.631 42.059 0.071 0.000 1.220 50 L HN 0.041 nan 8.230 nan 0.000 0.422 51 M N 2.527 122.010 119.600 -0.195 0.000 2.149 51 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 51 M C 0.335 176.285 176.300 -0.585 0.000 1.064 51 M CA 2.399 57.408 55.300 -0.485 0.000 1.102 51 M CB 0.159 32.280 32.600 -0.799 0.000 1.369 51 M HN 0.503 nan 8.290 nan 0.000 0.408 52 F N 0.162 120.133 119.950 0.034 0.000 2.735 52 F HA 0.277 4.800 4.527 -0.007 0.000 0.304 52 F C 0.309 176.136 175.800 0.045 0.000 1.119 52 F CA -0.642 57.378 58.000 0.033 0.000 1.280 52 F CB 0.195 39.211 39.000 0.026 0.000 0.994 52 F HN 0.161 nan 8.300 nan 0.000 0.520 53 Q N -0.519 119.365 119.800 0.141 0.000 2.481 53 Q HA -0.246 4.092 4.340 -0.005 0.000 0.258 53 Q C -0.441 175.655 176.000 0.161 0.000 0.961 53 Q CA 0.830 56.706 55.803 0.123 0.000 1.121 53 Q CB -2.356 26.445 28.738 0.105 0.000 1.503 53 Q HN 0.581 nan 8.270 nan 0.000 0.544 54 Q N -0.463 119.452 119.800 0.191 0.000 2.433 54 Q HA 0.780 5.117 4.340 -0.005 0.000 0.279 54 Q C 0.051 176.190 176.000 0.232 0.000 1.105 54 Q CA -0.653 55.277 55.803 0.212 0.000 0.815 54 Q CB 2.667 31.513 28.738 0.180 0.000 1.403 54 Q HN 0.141 nan 8.270 nan 0.000 0.435 55 V N -2.352 117.741 119.914 0.298 0.000 3.096 55 V HA 0.653 4.770 4.120 -0.005 0.000 0.319 55 V C -2.548 173.757 176.094 0.352 0.000 1.103 55 V CA -2.720 59.799 62.300 0.366 0.000 1.016 55 V CB 0.721 32.862 31.823 0.529 0.000 1.090 55 V HN 0.579 nan 8.190 nan 0.000 0.449 56 P HA 0.107 nan 4.420 nan 0.000 0.263 56 P C -0.615 176.814 177.300 0.216 0.000 1.168 56 P CA 0.506 63.738 63.100 0.219 0.000 0.759 56 P CB 0.116 31.815 31.700 -0.003 0.000 0.782 57 M N 3.368 123.120 119.600 0.253 0.000 2.393 57 M HA 0.358 4.835 4.480 -0.005 0.000 0.299 57 M C -1.842 174.588 176.300 0.216 0.000 1.103 57 M CA -0.889 54.524 55.300 0.188 0.000 0.910 57 M CB 2.337 35.023 32.600 0.142 0.000 1.659 57 M HN -0.040 nan 8.290 nan 0.000 0.445 58 V N 4.378 124.368 119.914 0.127 0.000 2.407 58 V HA 0.380 4.497 4.120 -0.005 0.000 0.291 58 V C -0.317 175.819 176.094 0.069 0.000 1.018 58 V CA -0.729 61.633 62.300 0.103 0.000 0.842 58 V CB 1.774 33.621 31.823 0.040 0.000 0.996 58 V HN 0.776 nan 8.190 nan 0.000 0.426 59 E N 4.844 125.108 120.200 0.105 0.000 2.152 59 E HA 0.575 4.922 4.350 -0.005 0.000 0.285 59 E C -0.802 175.811 176.600 0.023 0.000 1.043 59 E CA -0.097 56.326 56.400 0.038 0.000 0.839 59 E CB 1.883 31.628 29.700 0.075 0.000 1.069 59 E HN 0.576 nan 8.360 nan 0.000 0.399 60 I N 2.502 123.056 120.570 -0.026 0.000 2.692 60 I HA 0.090 4.257 4.170 -0.005 0.000 0.293 60 I C -1.196 174.892 176.117 -0.049 0.000 1.200 60 I CA -0.479 60.821 61.300 0.001 0.000 1.036 60 I CB 1.654 39.690 38.000 0.059 0.000 1.258 60 I HN 0.380 nan 8.210 nan 0.000 0.421 61 D N 5.644 126.056 120.400 0.021 0.000 2.701 61 D HA -0.191 4.446 4.640 -0.005 0.000 0.235 61 D C 0.979 177.254 176.300 -0.041 0.000 1.155 61 D CA 1.878 55.888 54.000 0.018 0.000 0.649 61 D CB -1.129 39.723 40.800 0.086 0.000 1.050 61 D HN 1.223 nan 8.370 nan 0.000 0.425 62 G N -1.648 107.125 108.800 -0.046 0.000 2.168 62 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.263 62 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.263 62 G C 0.340 175.179 174.900 -0.102 0.000 0.977 62 G CA 0.775 45.836 45.100 -0.065 0.000 0.659 62 G HN 0.474 nan 8.290 nan 0.000 0.533 63 M N -0.605 118.914 119.600 -0.134 0.000 2.578 63 M HA 0.513 4.991 4.480 -0.005 0.000 0.321 63 M C 0.085 176.296 176.300 -0.148 0.000 1.182 63 M CA -0.578 54.627 55.300 -0.158 0.000 0.965 63 M CB 1.993 34.462 32.600 -0.218 0.000 1.694 63 M HN -0.066 nan 8.290 nan 0.000 0.461 64 K N 3.183 123.493 120.400 -0.151 0.000 2.423 64 K HA 0.461 4.778 4.320 -0.005 0.000 0.234 64 K C -1.281 175.262 176.600 -0.095 0.000 1.051 64 K CA -0.164 56.039 56.287 -0.140 0.000 1.021 64 K CB 0.403 32.773 32.500 -0.217 0.000 1.474 64 K HN 0.602 nan 8.250 nan 0.000 0.474 65 L N 4.306 125.489 121.223 -0.068 0.000 2.312 65 L HA 0.174 4.511 4.340 -0.005 0.000 0.287 65 L C 0.635 177.517 176.870 0.019 0.000 1.091 65 L CA -0.771 54.046 54.840 -0.038 0.000 0.846 65 L CB 0.233 42.258 42.059 -0.057 0.000 1.219 65 L HN 0.260 nan 8.230 nan 0.000 0.439 66 V N 1.614 121.552 119.914 0.039 0.000 3.214 66 V HA 0.434 4.551 4.120 -0.005 0.000 0.306 66 V C -0.104 176.068 176.094 0.131 0.000 1.078 66 V CA -0.680 61.681 62.300 0.102 0.000 1.077 66 V CB 1.301 33.204 31.823 0.134 0.000 1.121 66 V HN 0.865 nan 8.190 nan 0.000 0.468 67 Q N 0.688 120.573 119.800 0.141 0.000 2.584 67 Q HA -0.141 4.196 4.340 -0.005 0.000 0.235 67 Q C 0.928 176.957 176.000 0.049 0.000 1.360 67 Q CA 0.856 56.717 55.803 0.096 0.000 0.626 67 Q CB -1.783 27.025 28.738 0.117 0.000 0.753 67 Q HN 1.188 nan 8.270 nan 0.000 0.316 68 T N 2.064 116.626 114.554 0.014 0.000 2.594 68 T HA -0.278 4.069 4.350 -0.005 0.000 0.266 68 T C 1.679 176.373 174.700 -0.010 0.000 1.070 68 T CA 2.137 64.225 62.100 -0.020 0.000 1.166 68 T CB -0.041 68.795 68.868 -0.055 0.000 0.862 68 T HN 0.476 nan 8.240 nan 0.000 0.436 69 R N 0.719 121.216 120.500 -0.005 0.000 2.148 69 R HA 0.110 4.448 4.340 -0.005 0.000 0.227 69 R C 2.772 179.100 176.300 0.048 0.000 1.103 69 R CA 0.966 57.069 56.100 0.006 0.000 0.983 69 R CB -0.369 29.939 30.300 0.014 0.000 0.874 69 R HN 0.411 nan 8.270 nan 0.000 0.451 70 A N 1.120 123.975 122.820 0.059 0.000 1.898 70 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 70 A C 2.308 179.949 177.584 0.094 0.000 1.181 70 A CA 1.537 53.623 52.037 0.081 0.000 0.620 70 A CB -0.462 18.583 19.000 0.074 0.000 0.819 70 A HN 0.360 nan 8.150 nan 0.000 0.442 71 A N -0.526 122.336 122.820 0.069 0.000 1.970 71 A HA 0.135 4.452 4.320 -0.005 0.000 0.216 71 A C 2.120 179.774 177.584 0.117 0.000 1.170 71 A CA 1.107 53.198 52.037 0.090 0.000 0.645 71 A CB -0.500 18.529 19.000 0.049 0.000 0.816 71 A HN 0.436 nan 8.150 nan 0.000 0.447 72 L N -0.139 121.120 121.223 0.060 0.000 2.046 72 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 72 L C 2.207 179.090 176.870 0.022 0.000 1.077 72 L CA 1.250 56.111 54.840 0.035 0.000 0.747 72 L CB -0.540 41.510 42.059 -0.014 0.000 0.896 72 L HN 0.347 nan 8.230 nan 0.000 0.432 73 N N -0.973 117.765 118.700 0.063 0.000 2.216 73 N HA -0.208 4.529 4.740 -0.005 0.000 0.183 73 N C 1.659 177.284 175.510 0.192 0.000 1.017 73 N CA 1.034 54.158 53.050 0.123 0.000 0.861 73 N CB -0.374 38.274 38.487 0.268 0.000 0.986 73 N HN 0.303 nan 8.380 nan 0.000 0.428 74 Y N 1.577 121.918 120.300 0.068 0.000 2.133 74 Y HA -0.053 4.492 4.550 -0.007 0.000 0.287 74 Y C 2.097 178.009 175.900 0.019 0.000 1.134 74 Y CA 1.347 59.473 58.100 0.044 0.000 1.133 74 Y CB -0.452 38.022 38.460 0.023 0.000 0.987 74 Y HN -0.063 nan 8.280 nan 0.000 0.502 75 I N 0.339 120.988 120.570 0.132 0.000 2.151 75 I HA -0.397 3.770 4.170 -0.005 0.000 0.243 75 I C 2.705 178.840 176.117 0.029 0.000 1.080 75 I CA 1.484 62.839 61.300 0.092 0.000 1.339 75 I CB -0.927 37.185 38.000 0.186 0.000 1.039 75 I HN 0.346 nan 8.210 nan 0.000 0.409 76 A N 0.029 122.838 122.820 -0.017 0.000 1.883 76 A HA -0.232 4.086 4.320 -0.005 0.000 0.217 76 A C 2.500 180.087 177.584 0.006 0.000 1.186 76 A CA 2.443 54.440 52.037 -0.066 0.000 0.624 76 A CB -0.857 17.941 19.000 -0.337 0.000 0.822 76 A HN 0.406 nan 8.150 nan 0.000 0.444 77 S N -0.749 114.977 115.700 0.042 0.000 2.368 77 S HA -0.144 4.323 4.470 -0.005 0.000 0.224 77 S C 2.010 176.487 174.600 -0.206 0.000 1.029 77 S CA 1.599 59.801 58.200 0.003 0.000 0.988 77 S CB -0.230 62.969 63.200 -0.001 0.000 0.838 77 S HN 0.695 nan 8.310 nan 0.000 0.462 78 K N 0.140 120.276 120.400 -0.439 0.000 2.097 78 K HA -0.102 4.215 4.320 -0.005 0.000 0.206 78 K C 0.487 176.676 176.600 -0.685 0.000 1.049 78 K CA 1.296 57.160 56.287 -0.704 0.000 0.933 78 K CB -0.126 31.716 32.500 -1.097 0.000 0.717 78 K HN 0.377 nan 8.250 nan 0.000 0.442 79 Y N 1.162 121.397 120.300 -0.109 0.000 2.658 79 Y HA 0.253 4.801 4.550 -0.003 0.000 0.276 79 Y C -0.324 175.538 175.900 -0.064 0.000 1.167 79 Y CA -0.695 57.359 58.100 -0.076 0.000 1.230 79 Y CB 0.066 38.486 38.460 -0.068 0.000 1.144 79 Y HN 0.109 nan 8.280 nan 0.000 0.529 80 N N 0.503 119.202 118.700 -0.002 0.000 2.740 80 N HA -0.210 4.527 4.740 -0.005 0.000 0.248 80 N C -0.188 175.329 175.510 0.011 0.000 1.062 80 N CA 0.819 53.871 53.050 0.002 0.000 0.704 80 N CB -1.475 37.006 38.487 -0.009 0.000 0.968 80 N HN 0.491 nan 8.380 nan 0.000 0.547 81 L N -1.285 119.954 121.223 0.026 0.000 3.014 81 L HA 0.190 4.527 4.340 -0.005 0.000 0.263 81 L C 0.461 177.354 176.870 0.038 0.000 1.207 81 L CA -0.091 54.747 54.840 -0.005 0.000 1.017 81 L CB 0.120 42.154 42.059 -0.040 0.000 1.360 81 L HN 0.080 nan 8.230 nan 0.000 0.560 82 Y N 1.180 121.454 120.300 -0.042 0.000 2.734 82 Y HA 0.516 5.066 4.550 0.000 0.000 0.278 82 Y C 1.005 176.882 175.900 -0.039 0.000 1.108 82 Y CA -0.629 57.452 58.100 -0.033 0.000 1.211 82 Y CB 0.092 38.533 38.460 -0.031 0.000 1.182 82 Y HN 0.190 nan 8.280 nan 0.000 0.547 83 G N 1.342 110.217 108.800 0.125 0.000 2.796 83 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.571 83 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.571 83 G C 0.631 175.531 174.900 -0.001 0.000 1.370 83 G CA -0.089 45.035 45.100 0.039 0.000 0.856 83 G HN 0.422 nan 8.290 nan 0.000 0.538 84 K N -0.477 119.910 120.400 -0.021 0.000 2.354 84 K HA 0.420 4.737 4.320 -0.005 0.000 0.194 84 K C 0.441 177.015 176.600 -0.043 0.000 1.038 84 K CA 1.167 57.435 56.287 -0.030 0.000 1.052 84 K CB 0.439 32.923 32.500 -0.027 0.000 0.861 84 K HN 0.896 nan 8.250 nan 0.000 0.535 85 D N -0.987 119.382 120.400 -0.053 0.000 2.768 85 D HA 0.034 4.671 4.640 -0.005 0.000 0.327 85 D C 0.454 176.702 176.300 -0.087 0.000 1.302 85 D CA -0.856 53.106 54.000 -0.063 0.000 0.897 85 D CB 0.191 40.964 40.800 -0.045 0.000 1.420 85 D HN -0.073 nan 8.370 nan 0.000 0.494 86 I N -0.168 120.350 120.570 -0.086 0.000 2.394 86 I HA -0.124 4.043 4.170 -0.005 0.000 0.251 86 I C 1.457 177.522 176.117 -0.087 0.000 1.136 86 I CA 0.972 62.209 61.300 -0.104 0.000 1.425 86 I CB -0.010 37.941 38.000 -0.082 0.000 1.079 86 I HN 0.330 nan 8.210 nan 0.000 0.425 87 K N 0.520 120.884 120.400 -0.061 0.000 2.155 87 K HA -0.129 4.188 4.320 -0.005 0.000 0.203 87 K C 1.914 178.482 176.600 -0.054 0.000 1.052 87 K CA 1.213 57.471 56.287 -0.049 0.000 0.948 87 K CB -0.015 32.467 32.500 -0.030 0.000 0.728 87 K HN 0.416 nan 8.250 nan 0.000 0.448 88 E N 0.549 120.718 120.200 -0.052 0.000 2.072 88 E HA -0.165 4.182 4.350 -0.005 0.000 0.190 88 E C 2.077 178.646 176.600 -0.052 0.000 0.982 88 E CA 0.679 57.053 56.400 -0.044 0.000 0.803 88 E CB 0.049 29.736 29.700 -0.022 0.000 0.755 88 E HN 0.182 nan 8.360 nan 0.000 0.453 89 R N 0.842 121.290 120.500 -0.085 0.000 2.127 89 R HA -0.137 4.200 4.340 -0.005 0.000 0.238 89 R C 2.106 178.366 176.300 -0.068 0.000 1.134 89 R CA 1.278 57.306 56.100 -0.120 0.000 0.975 89 R CB -0.135 29.920 30.300 -0.409 0.000 0.865 89 R HN 0.114 nan 8.270 nan 0.000 0.447 90 A N 1.110 123.879 122.820 -0.085 0.000 1.898 90 A HA -0.066 4.251 4.320 -0.005 0.000 0.216 90 A C 2.184 179.702 177.584 -0.110 0.000 1.181 90 A CA 0.942 52.939 52.037 -0.067 0.000 0.620 90 A CB -0.399 18.568 19.000 -0.056 0.000 0.819 90 A HN 0.339 nan 8.150 nan 0.000 0.442 91 L N -0.596 120.517 121.223 -0.184 0.000 2.046 91 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 91 L C 2.491 178.943 176.870 -0.696 0.000 1.077 91 L CA 1.214 55.779 54.840 -0.459 0.000 0.747 91 L CB -0.550 41.276 42.059 -0.388 0.000 0.896 91 L HN 0.381 nan 8.230 nan 0.000 0.432 92 I N -0.114 120.280 120.570 -0.293 0.000 2.127 92 I HA -0.339 3.828 4.170 -0.005 0.000 0.241 92 I C 2.194 178.336 176.117 0.043 0.000 1.075 92 I CA 1.430 62.682 61.300 -0.080 0.000 1.334 92 I CB -0.387 37.699 38.000 0.143 0.000 1.040 92 I HN 0.273 nan 8.210 nan 0.000 0.405 93 D N 0.318 120.777 120.400 0.098 0.000 2.144 93 D HA -0.220 4.417 4.640 -0.005 0.000 0.199 93 D C 2.086 178.456 176.300 0.117 0.000 0.984 93 D CA 1.304 55.392 54.000 0.146 0.000 0.834 93 D CB -0.203 40.678 40.800 0.134 0.000 0.955 93 D HN 0.337 nan 8.370 nan 0.000 0.465 94 M N -0.373 119.262 119.600 0.058 0.000 2.086 94 M HA -0.245 4.232 4.480 -0.005 0.000 0.261 94 M C 1.777 178.274 176.300 0.328 0.000 1.067 94 M CA 1.411 56.791 55.300 0.134 0.000 1.116 94 M CB -0.084 32.565 32.600 0.082 0.000 1.348 94 M HN -0.062 nan 8.290 nan 0.000 0.407 95 Y N 1.016 121.451 120.300 0.225 0.000 2.163 95 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 95 Y C 2.418 178.512 175.900 0.324 0.000 1.136 95 Y CA 1.412 59.738 58.100 0.377 0.000 1.147 95 Y CB -1.433 37.252 38.460 0.374 0.000 0.987 95 Y HN 0.485 nan 8.280 nan 0.000 0.509 96 I N -2.411 118.372 120.570 0.355 0.000 2.761 96 I HA -0.054 4.113 4.170 -0.005 0.000 0.261 96 I C 1.727 177.931 176.117 0.144 0.000 1.198 96 I CA 1.288 62.716 61.300 0.212 0.000 1.482 96 I CB -0.291 37.819 38.000 0.183 0.000 1.100 96 I HN -0.070 nan 8.210 nan 0.000 0.445 97 E N 2.005 122.305 120.200 0.167 0.000 2.152 97 E HA -0.048 4.299 4.350 -0.005 0.000 0.192 97 E C 2.302 178.989 176.600 0.145 0.000 0.983 97 E CA 1.242 57.712 56.400 0.117 0.000 0.818 97 E CB -0.300 29.464 29.700 0.106 0.000 0.758 97 E HN 0.679 nan 8.360 nan 0.000 0.467 98 G N 1.253 110.204 108.800 0.252 0.000 2.402 98 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.216 98 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.216 98 G C 1.751 176.735 174.900 0.139 0.000 1.162 98 G CA 0.431 45.721 45.100 0.316 0.000 0.777 98 G HN 0.203 nan 8.290 nan 0.000 0.539 99 I N 1.389 122.079 120.570 0.201 0.000 2.264 99 I HA -0.197 3.970 4.170 -0.005 0.000 0.248 99 I C 3.202 179.269 176.117 -0.083 0.000 1.111 99 I CA 1.028 62.336 61.300 0.013 0.000 1.382 99 I CB -0.068 37.915 38.000 -0.028 0.000 1.060 99 I HN 0.253 nan 8.210 nan 0.000 0.418 100 A N 0.115 122.906 122.820 -0.048 0.000 1.929 100 A HA -0.179 4.138 4.320 -0.005 0.000 0.216 100 A C 1.931 179.467 177.584 -0.081 0.000 1.176 100 A CA 1.623 53.614 52.037 -0.076 0.000 0.628 100 A CB -0.437 18.527 19.000 -0.061 0.000 0.816 100 A HN 0.292 nan 8.150 nan 0.000 0.444 101 D N -0.263 120.097 120.400 -0.067 0.000 2.097 101 D HA -0.138 4.499 4.640 -0.005 0.000 0.195 101 D C 1.852 178.050 176.300 -0.170 0.000 0.989 101 D CA 1.356 55.317 54.000 -0.065 0.000 0.827 101 D CB -0.390 40.431 40.800 0.035 0.000 0.966 101 D HN 0.362 nan 8.370 nan 0.000 0.456 102 L N 0.698 121.678 121.223 -0.405 0.000 2.056 102 L HA 0.037 4.374 4.340 -0.005 0.000 0.207 102 L C 2.156 178.909 176.870 -0.194 0.000 1.078 102 L CA 2.070 56.650 54.840 -0.434 0.000 0.749 102 L CB -0.904 40.669 42.059 -0.809 0.000 0.901 102 L HN 0.055 nan 8.230 nan 0.000 0.433 103 G N -1.130 107.587 108.800 -0.139 0.000 2.442 103 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.219 103 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.219 103 G C 1.484 176.350 174.900 -0.056 0.000 1.141 103 G CA 0.952 46.018 45.100 -0.055 0.000 0.763 103 G HN 0.483 nan 8.290 nan 0.000 0.554 104 E N 0.223 120.381 120.200 -0.070 0.000 2.047 104 E HA -0.017 4.330 4.350 -0.005 0.000 0.191 104 E C 2.620 179.190 176.600 -0.050 0.000 0.987 104 E CA 0.892 57.258 56.400 -0.057 0.000 0.799 104 E CB -0.305 29.363 29.700 -0.054 0.000 0.752 104 E HN 0.453 nan 8.360 nan 0.000 0.449 105 M N -0.309 119.260 119.600 -0.051 0.000 2.080 105 M HA -0.173 4.304 4.480 -0.005 0.000 0.260 105 M C 2.174 178.454 176.300 -0.033 0.000 1.068 105 M CA 1.532 56.811 55.300 -0.036 0.000 1.109 105 M CB -0.323 32.257 32.600 -0.032 0.000 1.342 105 M HN 0.180 nan 8.290 nan 0.000 0.405 106 I N -0.355 120.191 120.570 -0.039 0.000 2.286 106 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 106 I C 2.352 178.442 176.117 -0.045 0.000 1.104 106 I CA 0.534 61.814 61.300 -0.032 0.000 1.397 106 I CB -0.329 37.662 38.000 -0.015 0.000 1.072 106 I HN 0.234 nan 8.210 nan 0.000 0.417 107 L N 0.879 122.069 121.223 -0.054 0.000 2.013 107 L HA -0.214 4.123 4.340 -0.005 0.000 0.212 107 L C 2.075 178.930 176.870 -0.025 0.000 1.073 107 L CA 2.084 56.893 54.840 -0.052 0.000 0.753 107 L CB -0.402 41.628 42.059 -0.047 0.000 0.890 107 L HN 0.166 nan 8.230 nan 0.000 0.432 108 L N -1.347 119.860 121.223 -0.028 0.000 2.567 108 L HA -0.022 4.315 4.340 -0.005 0.000 0.225 108 L C 2.146 179.012 176.870 -0.007 0.000 1.119 108 L CA -0.345 54.481 54.840 -0.024 0.000 0.871 108 L CB -0.250 41.783 42.059 -0.043 0.000 1.036 108 L HN 0.303 nan 8.230 nan 0.000 0.459 109 L N 1.745 122.965 121.223 -0.006 0.000 2.030 109 L HA -0.202 4.135 4.340 -0.005 0.000 0.222 109 L C -0.299 176.582 176.870 0.019 0.000 1.082 109 L CA 2.532 57.374 54.840 0.004 0.000 0.785 109 L CB -1.647 40.412 42.059 -0.000 0.000 0.895 109 L HN 0.146 nan 8.230 nan 0.000 0.439 110 P HA -0.128 nan 4.420 nan 0.000 0.217 110 P C 1.556 178.894 177.300 0.063 0.000 1.148 110 P CA 1.966 65.095 63.100 0.049 0.000 0.828 110 P CB -0.388 31.352 31.700 0.067 0.000 0.783 111 V N -4.026 115.927 119.914 0.065 0.000 3.620 111 V HA 0.137 4.254 4.120 -0.005 0.000 0.286 111 V C 0.907 177.032 176.094 0.052 0.000 1.288 111 V CA -0.690 61.659 62.300 0.083 0.000 1.178 111 V CB -1.797 30.079 31.823 0.090 0.000 0.986 111 V HN 0.022 nan 8.190 nan 0.000 0.431 112 C N 2.461 121.782 119.300 0.035 0.000 2.601 112 C HA 0.528 4.985 4.460 -0.005 0.000 0.409 112 C C -1.825 173.182 174.990 0.028 0.000 1.293 112 C CA -1.270 57.762 59.018 0.024 0.000 2.101 112 C CB 0.469 28.219 27.740 0.017 0.000 2.639 112 C HN 0.496 nan 8.230 nan 0.000 0.592 113 P HA 0.172 nan 4.420 nan 0.000 0.266 113 P C -2.099 175.212 177.300 0.020 0.000 1.195 113 P CA -0.722 62.392 63.100 0.023 0.000 0.768 113 P CB 0.145 31.856 31.700 0.018 0.000 0.838 114 P HA -0.143 nan 4.420 nan 0.000 0.218 114 P C 0.930 178.238 177.300 0.014 0.000 1.148 114 P CA 1.414 64.524 63.100 0.017 0.000 0.822 114 P CB 0.002 31.712 31.700 0.017 0.000 0.784 115 E N -0.702 119.506 120.200 0.013 0.000 2.482 115 E HA -0.095 4.252 4.350 -0.005 0.000 0.196 115 E C 1.323 177.929 176.600 0.010 0.000 1.047 115 E CA 0.472 56.878 56.400 0.011 0.000 0.869 115 E CB -0.113 29.592 29.700 0.009 0.000 0.836 115 E HN 0.434 nan 8.360 nan 0.000 0.520 116 E N 0.092 120.299 120.200 0.011 0.000 2.460 116 E HA 0.001 4.349 4.350 -0.005 0.000 0.200 116 E C 1.607 178.212 176.600 0.010 0.000 1.011 116 E CA -0.043 56.362 56.400 0.009 0.000 0.912 116 E CB 0.360 30.066 29.700 0.009 0.000 0.953 116 E HN -0.005 nan 8.360 nan 0.000 0.494 117 K N 1.003 121.410 120.400 0.012 0.000 2.057 117 K HA -0.166 4.151 4.320 -0.005 0.000 0.206 117 K C 1.034 177.641 176.600 0.011 0.000 1.050 117 K CA 1.619 57.914 56.287 0.012 0.000 0.935 117 K CB 0.223 32.732 32.500 0.015 0.000 0.715 117 K HN -0.021 nan 8.250 nan 0.000 0.439 118 D N 0.136 120.542 120.400 0.011 0.000 2.123 118 D HA -0.081 4.556 4.640 -0.005 0.000 0.200 118 D C 1.718 178.023 176.300 0.009 0.000 0.976 118 D CA 1.253 55.259 54.000 0.010 0.000 0.831 118 D CB -0.214 40.592 40.800 0.010 0.000 0.974 118 D HN 0.295 nan 8.370 nan 0.000 0.469 119 A N 0.829 123.653 122.820 0.008 0.000 1.969 119 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 119 A C 2.027 179.615 177.584 0.007 0.000 1.169 119 A CA 1.157 53.198 52.037 0.007 0.000 0.635 119 A CB -0.273 18.730 19.000 0.006 0.000 0.810 119 A HN 0.049 nan 8.150 nan 0.000 0.445 120 K N -0.975 119.429 120.400 0.007 0.000 2.103 120 K HA -0.064 4.253 4.320 -0.005 0.000 0.204 120 K C 1.910 178.514 176.600 0.006 0.000 1.052 120 K CA 1.144 57.435 56.287 0.007 0.000 0.945 120 K CB -0.332 32.172 32.500 0.006 0.000 0.722 120 K HN 0.413 nan 8.250 nan 0.000 0.443 121 L N 1.246 122.474 121.223 0.007 0.000 2.017 121 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 121 L C 2.174 179.048 176.870 0.006 0.000 1.073 121 L CA 1.923 56.767 54.840 0.007 0.000 0.745 121 L CB -0.749 41.316 42.059 0.010 0.000 0.894 121 L HN 0.092 nan 8.230 nan 0.000 0.432 122 A N -1.018 121.806 122.820 0.007 0.000 1.972 122 A HA -0.170 4.148 4.320 -0.005 0.000 0.219 122 A C 2.208 179.795 177.584 0.006 0.000 1.169 122 A CA 1.751 53.792 52.037 0.007 0.000 0.635 122 A CB -0.868 18.136 19.000 0.007 0.000 0.810 122 A HN 0.467 nan 8.150 nan 0.000 0.446 123 L N -0.078 121.149 121.223 0.006 0.000 2.056 123 L HA -0.046 4.292 4.340 -0.005 0.000 0.207 123 L C 2.219 179.096 176.870 0.012 0.000 1.078 123 L CA 1.525 56.370 54.840 0.008 0.000 0.749 123 L CB -0.458 41.607 42.059 0.010 0.000 0.901 123 L HN 0.432 nan 8.230 nan 0.000 0.433 124 I N -0.551 120.024 120.570 0.009 0.000 2.163 124 I HA -0.363 3.804 4.170 -0.005 0.000 0.243 124 I C 2.370 178.480 176.117 -0.011 0.000 1.085 124 I CA 1.566 62.869 61.300 0.005 0.000 1.347 124 I CB -0.337 37.660 38.000 -0.006 0.000 1.044 124 I HN 0.238 nan 8.210 nan 0.000 0.408 125 K N 0.289 120.681 120.400 -0.014 0.000 2.097 125 K HA -0.228 4.089 4.320 -0.005 0.000 0.206 125 K C 2.050 178.638 176.600 -0.019 0.000 1.049 125 K CA 1.338 57.611 56.287 -0.024 0.000 0.933 125 K CB -0.189 32.309 32.500 -0.004 0.000 0.717 125 K HN 0.336 nan 8.250 nan 0.000 0.442 126 E N 1.623 121.820 120.200 -0.005 0.000 2.051 126 E HA -0.221 4.127 4.350 -0.005 0.000 0.192 126 E C 1.676 178.269 176.600 -0.012 0.000 0.991 126 E CA 1.379 57.778 56.400 -0.002 0.000 0.799 126 E CB 0.188 29.888 29.700 -0.000 0.000 0.748 126 E HN 0.181 nan 8.360 nan 0.000 0.449 127 K N 0.239 120.638 120.400 -0.002 0.000 2.026 127 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 127 K C 2.265 178.876 176.600 0.018 0.000 1.048 127 K CA 1.519 57.813 56.287 0.011 0.000 0.929 127 K CB -0.222 32.354 32.500 0.126 0.000 0.713 127 K HN 0.194 nan 8.250 nan 0.000 0.439 128 I N 1.548 122.098 120.570 -0.033 0.000 2.087 128 I HA -0.386 3.781 4.170 -0.005 0.000 0.240 128 I C 2.206 178.149 176.117 -0.291 0.000 1.054 128 I CA 1.687 62.801 61.300 -0.311 0.000 1.311 128 I CB -0.247 37.454 38.000 -0.499 0.000 1.024 128 I HN 0.144 nan 8.210 nan 0.000 0.402 129 K N 0.181 120.530 120.400 -0.086 0.000 2.097 129 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 129 K C 1.542 178.242 176.600 0.166 0.000 1.049 129 K CA 1.469 57.838 56.287 0.136 0.000 0.933 129 K CB -0.146 32.439 32.500 0.142 0.000 0.717 129 K HN 0.311 nan 8.250 nan 0.000 0.442 130 N N -0.473 118.251 118.700 0.040 0.000 2.294 130 N HA 0.022 4.759 4.740 -0.005 0.000 0.186 130 N C 1.278 176.746 175.510 -0.070 0.000 1.107 130 N CA 0.445 53.505 53.050 0.017 0.000 0.884 130 N CB 0.635 39.118 38.487 -0.006 0.000 1.030 130 N HN 0.132 nan 8.380 nan 0.000 0.482 131 R N -1.152 119.253 120.500 -0.160 0.000 2.191 131 R HA 0.185 4.522 4.340 -0.005 0.000 0.187 131 R C 1.152 177.189 176.300 -0.439 0.000 1.078 131 R CA 0.266 56.148 56.100 -0.363 0.000 1.139 131 R CB -0.126 29.828 30.300 -0.577 0.000 1.120 131 R HN -0.062 nan 8.270 nan 0.000 0.536 132 Y N -0.310 119.913 120.300 -0.128 0.000 2.201 132 Y HA 0.043 4.590 4.550 -0.006 0.000 0.292 132 Y C 1.969 177.874 175.900 0.009 0.000 1.119 132 Y CA 0.959 59.001 58.100 -0.097 0.000 1.127 132 Y CB -0.244 38.215 38.460 -0.002 0.000 1.019 132 Y HN 0.026 nan 8.280 nan 0.000 0.514 133 F N -0.058 119.794 119.950 -0.162 0.000 2.186 133 F HA -0.038 4.486 4.527 -0.005 0.000 0.299 133 F C -0.583 174.851 175.800 -0.610 0.000 1.090 133 F CA 0.318 57.981 58.000 -0.561 0.000 1.307 133 F CB -2.296 35.932 39.000 -1.286 0.000 1.019 133 F HN 0.061 nan 8.300 nan 0.000 0.489 134 P HA -0.082 nan 4.420 nan 0.000 0.221 134 P C 1.523 178.781 177.300 -0.071 0.000 1.150 134 P CA 1.883 65.008 63.100 0.043 0.000 0.800 134 P CB -0.075 31.696 31.700 0.118 0.000 0.787 135 A N -1.576 121.117 122.820 -0.212 0.000 1.930 135 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 135 A C 1.690 179.043 177.584 -0.385 0.000 1.175 135 A CA 1.367 53.188 52.037 -0.361 0.000 0.627 135 A CB -1.545 17.104 19.000 -0.586 0.000 0.815 135 A HN 0.084 nan 8.150 nan 0.000 0.443 136 F N -0.494 119.386 119.950 -0.116 0.000 2.335 136 F HA 0.093 4.617 4.527 -0.006 0.000 0.296 136 F C 2.203 177.902 175.800 -0.169 0.000 1.091 136 F CA 1.077 58.966 58.000 -0.186 0.000 1.399 136 F CB -0.462 38.441 39.000 -0.162 0.000 1.067 136 F HN 0.292 nan 8.300 nan 0.000 0.520 137 E N 1.051 121.266 120.200 0.026 0.000 2.077 137 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 137 E C 2.222 178.820 176.600 -0.003 0.000 0.989 137 E CA 1.455 57.879 56.400 0.041 0.000 0.800 137 E CB -0.145 29.678 29.700 0.204 0.000 0.746 137 E HN 0.255 nan 8.360 nan 0.000 0.452 138 K N -0.257 120.128 120.400 -0.026 0.000 2.032 138 K HA -0.148 4.169 4.320 -0.005 0.000 0.209 138 K C 1.974 178.509 176.600 -0.107 0.000 1.048 138 K CA 1.561 57.814 56.287 -0.056 0.000 0.927 138 K CB -0.141 32.322 32.500 -0.061 0.000 0.712 138 K HN 0.072 nan 8.250 nan 0.000 0.441 139 V N 1.874 121.707 119.914 -0.135 0.000 2.255 139 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 139 V C 2.371 178.248 176.094 -0.362 0.000 1.051 139 V CA 1.931 64.119 62.300 -0.188 0.000 1.018 139 V CB -0.440 31.256 31.823 -0.211 0.000 0.641 139 V HN 0.332 nan 8.190 nan 0.000 0.445 140 L N -0.476 120.609 121.223 -0.229 0.000 2.083 140 L HA -0.197 4.141 4.340 -0.005 0.000 0.209 140 L C 2.576 179.277 176.870 -0.282 0.000 1.083 140 L CA 1.728 56.422 54.840 -0.244 0.000 0.752 140 L CB -0.624 41.399 42.059 -0.061 0.000 0.899 140 L HN 0.269 nan 8.230 nan 0.000 0.433 141 K N -0.002 120.293 120.400 -0.175 0.000 2.288 141 K HA -0.125 4.192 4.320 -0.005 0.000 0.201 141 K C 2.358 178.878 176.600 -0.133 0.000 1.048 141 K CA 1.255 57.476 56.287 -0.109 0.000 0.956 141 K CB 0.080 32.547 32.500 -0.055 0.000 0.746 141 K HN 0.369 nan 8.250 nan 0.000 0.461 142 S N 0.432 116.005 115.700 -0.211 0.000 2.402 142 S HA -0.166 4.301 4.470 -0.005 0.000 0.229 142 S C 1.607 176.169 174.600 -0.063 0.000 1.021 142 S CA 1.484 59.608 58.200 -0.128 0.000 0.974 142 S CB -0.372 62.769 63.200 -0.098 0.000 0.800 142 S HN 0.606 nan 8.310 nan 0.000 0.484 143 H N -2.066 117.028 119.070 0.040 0.000 3.241 143 H HA 0.536 5.089 4.556 -0.005 0.000 0.260 143 H C 1.490 176.836 175.328 0.031 0.000 1.084 143 H CA -0.219 55.855 56.048 0.042 0.000 1.203 143 H CB -0.558 29.240 29.762 0.061 0.000 1.524 143 H HN 0.421 nan 8.280 nan 0.000 0.521 144 G N 0.586 109.498 108.800 0.186 0.000 2.180 144 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.263 144 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.263 144 G C -0.001 175.018 174.900 0.199 0.000 0.989 144 G CA 0.624 45.816 45.100 0.154 0.000 0.692 144 G HN 0.611 nan 8.290 nan 0.000 0.526 145 Q N -0.776 119.264 119.800 0.401 0.000 2.193 145 Q HA 0.435 4.772 4.340 -0.005 0.000 0.246 145 Q C 0.433 176.460 176.000 0.045 0.000 0.959 145 Q CA -0.732 55.140 55.803 0.115 0.000 0.904 145 Q CB 0.785 29.457 28.738 -0.109 0.000 1.238 145 Q HN 0.090 nan 8.270 nan 0.000 0.469 146 D N -0.351 119.977 120.400 -0.121 0.000 2.348 146 D HA -0.019 4.618 4.640 -0.005 0.000 0.216 146 D C -0.469 175.465 176.300 -0.609 0.000 0.970 146 D CA 1.216 54.988 54.000 -0.380 0.000 0.889 146 D CB 0.214 40.675 40.800 -0.566 0.000 0.912 146 D HN 0.284 nan 8.370 nan 0.000 0.524 147 Y N -0.903 119.417 120.300 0.033 0.000 2.562 147 Y HA 0.330 4.878 4.550 -0.004 0.000 0.343 147 Y C 1.224 177.179 175.900 0.091 0.000 1.025 147 Y CA -0.892 57.230 58.100 0.036 0.000 1.082 147 Y CB 1.256 39.715 38.460 -0.001 0.000 1.264 147 Y HN -0.369 nan 8.280 nan 0.000 0.478 148 L N 0.506 121.910 121.223 0.303 0.000 2.056 148 L HA 0.017 4.354 4.340 -0.005 0.000 0.207 148 L C -0.250 176.869 176.870 0.415 0.000 1.078 148 L CA 0.974 56.036 54.840 0.370 0.000 0.749 148 L CB -0.061 42.198 42.059 0.333 0.000 0.901 148 L HN 0.309 nan 8.230 nan 0.000 0.433 149 V N -0.913 119.161 119.914 0.267 0.000 2.656 149 V HA 0.524 4.641 4.120 -0.005 0.000 0.307 149 V C 0.747 176.875 176.094 0.057 0.000 1.051 149 V CA -0.293 62.109 62.300 0.170 0.000 0.893 149 V CB 1.236 33.149 31.823 0.150 0.000 0.999 149 V HN 0.394 nan 8.190 nan 0.000 0.426 150 G N 4.073 112.880 108.800 0.012 0.000 2.187 150 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.261 150 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.261 150 G C 0.644 175.530 174.900 -0.025 0.000 1.000 150 G CA 0.819 45.911 45.100 -0.014 0.000 0.718 150 G HN 1.356 nan 8.290 nan 0.000 0.519 151 N N -1.338 117.349 118.700 -0.022 0.000 2.721 151 N HA -0.190 4.547 4.740 -0.005 0.000 0.249 151 N C -0.006 175.541 175.510 0.061 0.000 1.072 151 N CA 2.289 55.374 53.050 0.059 0.000 0.710 151 N CB -0.873 37.623 38.487 0.014 0.000 0.993 151 N HN 1.203 nan 8.380 nan 0.000 0.547 152 K N -0.068 120.273 120.400 -0.098 0.000 2.542 152 K HA 0.388 4.706 4.320 -0.005 0.000 0.259 152 K C -0.743 175.442 176.600 -0.692 0.000 0.932 152 K CA -0.867 55.177 56.287 -0.404 0.000 0.820 152 K CB 0.900 33.283 32.500 -0.195 0.000 1.345 152 K HN 0.039 nan 8.250 nan 0.000 0.432 153 L N 3.284 123.789 121.223 -1.197 0.000 2.615 153 L HA 0.106 4.444 4.340 -0.005 0.000 0.284 153 L C -0.572 176.135 176.870 -0.272 0.000 1.237 153 L CA 1.380 55.774 54.840 -0.744 0.000 0.905 153 L CB 0.314 42.081 42.059 -0.487 0.000 1.149 153 L HN 0.763 nan 8.230 nan 0.000 0.499 154 S N 4.162 119.792 115.700 -0.116 0.000 2.697 154 S HA 0.545 5.012 4.470 -0.005 0.000 0.289 154 S C 0.784 175.322 174.600 -0.104 0.000 1.149 154 S CA -0.378 57.779 58.200 -0.070 0.000 0.850 154 S CB 1.286 64.483 63.200 -0.006 0.000 1.151 154 S HN 0.809 nan 8.310 nan 0.000 0.491 155 R N 0.192 120.593 120.500 -0.165 0.000 2.159 155 R HA -0.019 4.318 4.340 -0.005 0.000 0.237 155 R C 1.914 177.979 176.300 -0.393 0.000 1.131 155 R CA 1.521 57.396 56.100 -0.375 0.000 0.982 155 R CB -1.120 28.949 30.300 -0.385 0.000 0.868 155 R HN 0.650 nan 8.270 nan 0.000 0.453 156 A N 2.149 124.907 122.820 -0.103 0.000 1.902 156 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 156 A C 1.655 179.217 177.584 -0.037 0.000 1.181 156 A CA 1.706 53.756 52.037 0.023 0.000 0.623 156 A CB -0.428 18.687 19.000 0.191 0.000 0.818 156 A HN 0.419 nan 8.150 nan 0.000 0.443 157 D N 0.137 120.533 120.400 -0.006 0.000 2.149 157 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 157 D C 1.851 178.121 176.300 -0.051 0.000 0.990 157 D CA 1.231 55.237 54.000 0.011 0.000 0.839 157 D CB -0.235 40.648 40.800 0.139 0.000 0.948 157 D HN 0.359 nan 8.370 nan 0.000 0.460 158 I N 1.178 121.678 120.570 -0.117 0.000 2.233 158 I HA -0.172 3.995 4.170 -0.005 0.000 0.243 158 I C 2.302 178.319 176.117 -0.166 0.000 1.093 158 I CA 1.191 62.434 61.300 -0.095 0.000 1.380 158 I CB -1.459 36.463 38.000 -0.131 0.000 1.067 158 I HN 0.082 nan 8.210 nan 0.000 0.413 159 H N 0.319 119.306 119.070 -0.137 0.000 2.389 159 H HA -0.091 4.461 4.556 -0.006 0.000 0.299 159 H C 2.153 177.302 175.328 -0.297 0.000 1.081 159 H CA 1.044 56.958 56.048 -0.223 0.000 1.345 159 H CB -0.440 29.230 29.762 -0.153 0.000 1.393 159 H HN 0.170 nan 8.280 nan 0.000 0.520 160 L N 0.556 121.676 121.223 -0.171 0.000 2.027 160 L HA -0.093 4.244 4.340 -0.005 0.000 0.206 160 L C 2.343 179.050 176.870 -0.271 0.000 1.074 160 L CA 1.163 55.822 54.840 -0.302 0.000 0.745 160 L CB -0.756 41.050 42.059 -0.421 0.000 0.898 160 L HN -0.027 nan 8.230 nan 0.000 0.433 161 V N -0.039 119.749 119.914 -0.211 0.000 2.515 161 V HA -0.248 3.870 4.120 -0.005 0.000 0.250 161 V C 2.580 178.503 176.094 -0.285 0.000 1.058 161 V CA 1.690 63.907 62.300 -0.138 0.000 1.064 161 V CB -0.607 31.242 31.823 0.044 0.000 0.675 161 V HN 0.625 nan 8.190 nan 0.000 0.461 162 E N 0.105 119.853 120.200 -0.754 0.000 2.085 162 E HA -0.279 4.068 4.350 -0.005 0.000 0.194 162 E C 2.201 178.218 176.600 -0.972 0.000 0.994 162 E CA 1.620 57.142 56.400 -1.463 0.000 0.801 162 E CB -0.146 28.468 29.700 -1.810 0.000 0.743 162 E HN 0.429 nan 8.360 nan 0.000 0.453 163 L N 1.217 122.090 121.223 -0.583 0.000 2.093 163 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 163 L C 2.200 178.960 176.870 -0.184 0.000 1.085 163 L CA 1.422 56.049 54.840 -0.355 0.000 0.755 163 L CB -0.659 41.295 42.059 -0.176 0.000 0.904 163 L HN 0.263 nan 8.230 nan 0.000 0.435 164 L N -1.767 119.364 121.223 -0.154 0.000 2.081 164 L HA -0.310 4.027 4.340 -0.005 0.000 0.212 164 L C 2.495 179.303 176.870 -0.103 0.000 1.080 164 L CA 1.610 56.394 54.840 -0.093 0.000 0.754 164 L CB -0.866 41.069 42.059 -0.207 0.000 0.893 164 L HN 0.266 nan 8.230 nan 0.000 0.433 165 Y N -1.298 118.886 120.300 -0.194 0.000 2.181 165 Y HA -0.261 4.286 4.550 -0.005 0.000 0.288 165 Y C 2.491 178.417 175.900 0.043 0.000 1.146 165 Y CA 1.562 59.608 58.100 -0.090 0.000 1.164 165 Y CB -0.395 38.009 38.460 -0.094 0.000 0.982 165 Y HN 0.075 nan 8.280 nan 0.000 0.515 166 Y N -1.842 118.548 120.300 0.150 0.000 2.314 166 Y HA -0.130 4.417 4.550 -0.005 0.000 0.293 166 Y C 2.445 178.388 175.900 0.070 0.000 1.129 166 Y CA 0.209 58.364 58.100 0.092 0.000 1.201 166 Y CB -1.283 37.199 38.460 0.036 0.000 0.999 166 Y HN -0.107 nan 8.280 nan 0.000 0.541 167 V N 0.172 120.212 119.914 0.209 0.000 2.515 167 V HA -0.237 3.880 4.120 -0.005 0.000 0.250 167 V C 2.330 178.508 176.094 0.140 0.000 1.058 167 V CA 1.944 64.334 62.300 0.151 0.000 1.064 167 V CB -0.437 31.501 31.823 0.191 0.000 0.675 167 V HN 0.386 nan 8.190 nan 0.000 0.461 168 E N 0.403 120.680 120.200 0.128 0.000 2.077 168 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 168 E C 2.135 178.801 176.600 0.111 0.000 0.989 168 E CA 1.527 57.983 56.400 0.094 0.000 0.800 168 E CB -0.049 29.670 29.700 0.031 0.000 0.746 168 E HN 0.719 nan 8.360 nan 0.000 0.452 169 E N 0.219 120.511 120.200 0.153 0.000 2.160 169 E HA -0.210 4.138 4.350 -0.005 0.000 0.195 169 E C 2.072 178.731 176.600 0.099 0.000 0.991 169 E CA 0.842 57.324 56.400 0.137 0.000 0.810 169 E CB -0.032 29.773 29.700 0.174 0.000 0.742 169 E HN 0.204 nan 8.360 nan 0.000 0.466 170 L N 0.672 121.953 121.223 0.098 0.000 2.007 170 L HA -0.024 4.313 4.340 -0.005 0.000 0.205 170 L C 0.308 177.213 176.870 0.059 0.000 1.073 170 L CA 1.447 56.328 54.840 0.068 0.000 0.744 170 L CB 0.483 42.578 42.059 0.059 0.000 0.898 170 L HN -0.041 nan 8.230 nan 0.000 0.435 171 D N -2.222 118.218 120.400 0.067 0.000 2.452 171 D HA 0.083 4.720 4.640 -0.005 0.000 0.226 171 D C 0.622 176.969 176.300 0.078 0.000 1.366 171 D CA 0.614 54.651 54.000 0.062 0.000 0.986 171 D CB 1.188 42.019 40.800 0.051 0.000 1.420 171 D HN 0.160 nan 8.370 nan 0.000 0.583 172 S N 1.496 117.239 115.700 0.071 0.000 2.500 172 S HA -0.163 4.304 4.470 -0.005 0.000 0.239 172 S C 1.614 176.262 174.600 0.081 0.000 0.989 172 S CA 1.312 59.554 58.200 0.071 0.000 0.951 172 S CB -0.247 62.985 63.200 0.053 0.000 0.759 172 S HN 0.377 nan 8.310 nan 0.000 0.523 173 S N 1.249 116.998 115.700 0.081 0.000 2.527 173 S HA 0.229 4.696 4.470 -0.005 0.000 0.222 173 S C 1.623 176.306 174.600 0.138 0.000 0.985 173 S CA 0.056 58.308 58.200 0.086 0.000 0.921 173 S CB -0.721 62.517 63.200 0.063 0.000 0.772 173 S HN 0.520 nan 8.310 nan 0.000 0.529 174 L N 0.662 121.989 121.223 0.174 0.000 2.131 174 L HA 0.122 4.459 4.340 -0.005 0.000 0.210 174 L C 2.397 179.562 176.870 0.492 0.000 1.092 174 L CA 1.240 56.234 54.840 0.256 0.000 0.759 174 L CB -0.360 41.795 42.059 0.160 0.000 0.903 174 L HN 0.380 nan 8.230 nan 0.000 0.435 175 I N -0.648 120.196 120.570 0.456 0.000 3.684 175 I HA -0.149 4.018 4.170 -0.005 0.000 0.304 175 I C 2.400 178.712 176.117 0.325 0.000 1.278 175 I CA 0.493 62.071 61.300 0.462 0.000 1.272 175 I CB 0.144 38.247 38.000 0.171 0.000 1.029 175 I HN 0.282 nan 8.210 nan 0.000 0.458 176 S N 0.018 115.838 115.700 0.201 0.000 2.402 176 S HA -0.146 4.322 4.470 -0.005 0.000 0.229 176 S C 1.913 176.492 174.600 -0.035 0.000 1.021 176 S CA 1.100 59.339 58.200 0.065 0.000 0.974 176 S CB -0.624 62.602 63.200 0.042 0.000 0.800 176 S HN 0.579 nan 8.310 nan 0.000 0.484 177 S N 0.136 115.740 115.700 -0.160 0.000 2.650 177 S HA 0.306 4.773 4.470 -0.005 0.000 0.219 177 S C -0.217 173.939 174.600 -0.740 0.000 0.960 177 S CA -0.718 57.205 58.200 -0.463 0.000 0.925 177 S CB -0.833 62.020 63.200 -0.577 0.000 0.775 177 S HN 0.449 nan 8.310 nan 0.000 0.525 178 F N 2.194 122.143 119.950 -0.001 0.000 2.453 178 F HA 0.437 4.962 4.527 -0.004 0.000 0.358 178 F C -1.695 174.057 175.800 -0.080 0.000 1.129 178 F CA -2.498 55.473 58.000 -0.047 0.000 1.200 178 F CB 1.312 40.259 39.000 -0.089 0.000 1.431 178 F HN -0.026 nan 8.300 nan 0.000 0.503 179 P HA -0.206 nan 4.420 nan 0.000 0.216 179 P C 1.663 178.959 177.300 -0.007 0.000 1.153 179 P CA 1.577 64.675 63.100 -0.003 0.000 0.858 179 P CB 0.561 32.248 31.700 -0.021 0.000 0.789 180 L N -1.280 119.946 121.223 0.005 0.000 2.093 180 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 180 L C 2.884 179.723 176.870 -0.051 0.000 1.085 180 L CA 1.064 55.893 54.840 -0.019 0.000 0.755 180 L CB -0.935 41.118 42.059 -0.010 0.000 0.904 180 L HN -0.091 nan 8.230 nan 0.000 0.435 181 L N -0.067 121.116 121.223 -0.067 0.000 2.042 181 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 181 L C 2.649 179.429 176.870 -0.150 0.000 1.076 181 L CA 1.519 56.260 54.840 -0.166 0.000 0.749 181 L CB -0.496 41.357 42.059 -0.343 0.000 0.893 181 L HN 0.261 nan 8.230 nan 0.000 0.432 182 K N 0.186 120.527 120.400 -0.099 0.000 2.057 182 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 182 K C 2.257 178.811 176.600 -0.076 0.000 1.049 182 K CA 1.389 57.623 56.287 -0.088 0.000 0.931 182 K CB -0.372 32.096 32.500 -0.052 0.000 0.714 182 K HN 0.272 nan 8.250 nan 0.000 0.440 183 A N 1.662 124.445 122.820 -0.061 0.000 1.877 183 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 183 A C 2.192 179.738 177.584 -0.065 0.000 1.186 183 A CA 1.282 53.286 52.037 -0.054 0.000 0.620 183 A CB -0.641 18.331 19.000 -0.047 0.000 0.822 183 A HN 0.248 nan 8.150 nan 0.000 0.443 184 L N 0.046 121.221 121.223 -0.079 0.000 2.012 184 L HA -0.200 4.137 4.340 -0.005 0.000 0.210 184 L C 2.384 179.220 176.870 -0.057 0.000 1.073 184 L CA 2.772 57.562 54.840 -0.083 0.000 0.748 184 L CB -0.511 41.491 42.059 -0.094 0.000 0.891 184 L HN 0.485 nan 8.230 nan 0.000 0.431 185 K N -1.516 118.837 120.400 -0.078 0.000 2.044 185 K HA -0.205 4.112 4.320 -0.005 0.000 0.210 185 K C 1.871 178.474 176.600 0.005 0.000 1.049 185 K CA 2.161 58.412 56.287 -0.060 0.000 0.927 185 K CB -0.260 32.140 32.500 -0.167 0.000 0.713 185 K HN 0.442 nan 8.250 nan 0.000 0.443 186 T N 0.547 115.090 114.554 -0.018 0.000 2.737 186 T HA -0.070 4.278 4.350 -0.005 0.000 0.265 186 T C 1.851 176.566 174.700 0.025 0.000 1.038 186 T CA 1.208 63.314 62.100 0.010 0.000 1.144 186 T CB -0.148 68.715 68.868 -0.009 0.000 0.866 186 T HN 0.303 nan 8.240 nan 0.000 0.434 187 R N 0.377 120.876 120.500 -0.002 0.000 2.073 187 R HA -0.014 4.323 4.340 -0.005 0.000 0.234 187 R C 2.398 178.722 176.300 0.040 0.000 1.134 187 R CA 1.130 57.227 56.100 -0.005 0.000 0.952 187 R CB -0.390 29.869 30.300 -0.069 0.000 0.850 187 R HN 0.300 nan 8.270 nan 0.000 0.433 188 I N 0.711 121.316 120.570 0.060 0.000 2.252 188 I HA -0.181 3.986 4.170 -0.005 0.000 0.245 188 I C 2.067 178.276 176.117 0.154 0.000 1.102 188 I CA 1.357 62.730 61.300 0.121 0.000 1.385 188 I CB -1.076 37.007 38.000 0.137 0.000 1.064 188 I HN 0.063 nan 8.210 nan 0.000 0.414 189 S N 1.322 117.130 115.700 0.180 0.000 2.419 189 S HA -0.131 4.336 4.470 -0.005 0.000 0.235 189 S C 1.581 176.253 174.600 0.121 0.000 1.019 189 S CA 0.987 59.310 58.200 0.204 0.000 0.982 189 S CB -0.266 63.096 63.200 0.271 0.000 0.789 189 S HN 0.472 nan 8.310 nan 0.000 0.490 190 N N 0.860 119.614 118.700 0.091 0.000 2.412 190 N HA 0.179 4.917 4.740 -0.005 0.000 0.184 190 N C -0.031 175.512 175.510 0.056 0.000 1.101 190 N CA 0.069 53.157 53.050 0.063 0.000 0.881 190 N CB -0.165 38.350 38.487 0.047 0.000 0.969 190 N HN 0.380 nan 8.380 nan 0.000 0.459 191 L N 2.201 123.466 121.223 0.070 0.000 2.540 191 L HA 0.006 4.343 4.340 -0.005 0.000 0.276 191 L C -0.945 175.947 176.870 0.036 0.000 1.212 191 L CA -1.028 53.848 54.840 0.060 0.000 0.893 191 L CB 0.222 42.326 42.059 0.075 0.000 1.138 191 L HN -0.088 nan 8.230 nan 0.000 0.491 192 P HA -0.252 nan 4.420 nan 0.000 0.217 192 P C 1.592 178.893 177.300 0.000 0.000 1.162 192 P CA 2.066 65.172 63.100 0.009 0.000 0.901 192 P CB -0.111 31.591 31.700 0.003 0.000 0.793 193 T N -3.303 111.245 114.554 -0.009 0.000 2.788 193 T HA -0.098 4.250 4.350 -0.005 0.000 0.268 193 T C 1.820 176.507 174.700 -0.022 0.000 1.044 193 T CA 1.442 63.525 62.100 -0.028 0.000 1.139 193 T CB -1.454 67.380 68.868 -0.056 0.000 0.867 193 T HN -0.091 nan 8.240 nan 0.000 0.454 194 V N 1.804 121.713 119.914 -0.007 0.000 2.488 194 V HA -0.018 4.099 4.120 -0.005 0.000 0.246 194 V C 2.772 178.871 176.094 0.008 0.000 1.046 194 V CA 1.627 63.924 62.300 -0.005 0.000 1.053 194 V CB -0.663 31.196 31.823 0.059 0.000 0.679 194 V HN 0.534 nan 8.190 nan 0.000 0.458 195 K N 0.998 121.409 120.400 0.019 0.000 2.032 195 K HA -0.277 4.041 4.320 -0.005 0.000 0.209 195 K C 2.287 178.879 176.600 -0.013 0.000 1.048 195 K CA 2.104 58.397 56.287 0.010 0.000 0.927 195 K CB -0.205 32.307 32.500 0.019 0.000 0.712 195 K HN 0.413 nan 8.250 nan 0.000 0.441 196 K N -0.173 120.223 120.400 -0.006 0.000 2.026 196 K HA -0.195 4.122 4.320 -0.005 0.000 0.208 196 K C 2.046 178.639 176.600 -0.012 0.000 1.048 196 K CA 1.561 57.840 56.287 -0.014 0.000 0.929 196 K CB -0.327 32.168 32.500 -0.009 0.000 0.713 196 K HN 0.169 nan 8.250 nan 0.000 0.439 197 F N 1.583 121.419 119.950 -0.191 0.000 2.250 197 F HA -0.104 4.421 4.527 -0.004 0.000 0.301 197 F C 1.541 177.152 175.800 -0.316 0.000 1.077 197 F CA 1.222 59.055 58.000 -0.278 0.000 1.348 197 F CB 0.075 38.836 39.000 -0.398 0.000 1.040 197 F HN 0.004 nan 8.300 nan 0.000 0.509 198 L N -0.601 120.462 121.223 -0.267 0.000 2.509 198 L HA 0.020 4.357 4.340 -0.005 0.000 0.222 198 L C 0.964 177.699 176.870 -0.225 0.000 1.123 198 L CA 0.084 54.725 54.840 -0.331 0.000 0.856 198 L CB -0.489 41.445 42.059 -0.208 0.000 0.985 198 L HN 0.002 nan 8.230 nan 0.000 0.456 199 Q N 0.673 120.374 119.800 -0.166 0.000 2.421 199 Q HA 0.143 4.480 4.340 -0.005 0.000 0.255 199 Q C -2.015 173.902 176.000 -0.139 0.000 1.013 199 Q CA -1.968 53.767 55.803 -0.114 0.000 0.895 199 Q CB 0.149 28.841 28.738 -0.078 0.000 1.271 199 Q HN -0.065 nan 8.270 nan 0.000 0.460 200 P HA -0.132 nan 4.420 nan 0.000 0.264 200 P C 0.319 177.559 177.300 -0.100 0.000 1.173 200 P CA 1.326 64.370 63.100 -0.093 0.000 0.761 200 P CB 0.233 31.897 31.700 -0.060 0.000 0.794 201 G N 1.042 109.780 108.800 -0.103 0.000 2.157 201 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.248 201 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.248 201 G C 0.388 175.229 174.900 -0.098 0.000 0.979 201 G CA 0.271 45.321 45.100 -0.083 0.000 0.650 201 G HN 0.851 nan 8.290 nan 0.000 0.529 202 S N -0.398 115.209 115.700 -0.155 0.000 2.686 202 S HA 0.680 5.147 4.470 -0.005 0.000 0.270 202 S C -0.865 173.651 174.600 -0.141 0.000 1.194 202 S CA -0.486 57.615 58.200 -0.166 0.000 0.990 202 S CB 1.687 64.709 63.200 -0.296 0.000 1.029 202 S HN -0.054 nan 8.310 nan 0.000 0.560 203 P HA 0.079 nan 4.420 nan 0.000 0.234 203 P C 0.299 177.651 177.300 0.087 0.000 1.167 203 P CA 0.341 63.527 63.100 0.143 0.000 0.763 203 P CB 0.014 31.942 31.700 0.380 0.000 0.835 204 R N 1.446 121.707 120.500 -0.398 0.000 2.583 204 R HA 0.009 4.346 4.340 -0.005 0.000 0.274 204 R C 0.104 176.318 176.300 -0.144 0.000 0.998 204 R CA 0.542 56.320 56.100 -0.537 0.000 1.081 204 R CB 0.249 29.854 30.300 -1.158 0.000 0.940 204 R HN -0.088 nan 8.270 nan 0.000 0.413 205 K N 5.683 126.098 120.400 0.024 0.000 2.123 205 K HA 0.381 4.698 4.320 -0.005 0.000 0.259 205 K C -2.223 174.395 176.600 0.030 0.000 0.960 205 K CA -1.971 54.335 56.287 0.031 0.000 0.872 205 K CB 1.479 34.017 32.500 0.064 0.000 1.079 205 K HN 0.536 nan 8.250 nan 0.000 0.440 206 P HA 0.186 nan 4.420 nan 0.000 0.273 206 P C -2.531 174.776 177.300 0.011 0.000 1.250 206 P CA -1.291 61.813 63.100 0.006 0.000 0.793 206 P CB -0.619 31.070 31.700 -0.018 0.000 1.011 207 P HA 0.122 nan 4.420 nan 0.000 0.268 207 P C 0.054 177.350 177.300 -0.008 0.000 1.208 207 P CA 0.161 63.260 63.100 -0.003 0.000 0.777 207 P CB 0.181 31.892 31.700 0.020 0.000 0.875 208 M N 3.303 122.897 119.600 -0.010 0.000 2.194 208 M HA 0.125 4.602 4.480 -0.005 0.000 0.347 208 M C -0.270 176.049 176.300 0.032 0.000 1.439 208 M CA -0.321 54.991 55.300 0.020 0.000 1.131 208 M CB 0.023 32.658 32.600 0.059 0.000 1.733 208 M HN 0.286 nan 8.290 nan 0.000 0.467 209 D N 3.687 124.105 120.400 0.031 0.000 2.387 209 D HA 0.125 4.762 4.640 -0.005 0.000 0.251 209 D C 0.512 176.839 176.300 0.045 0.000 1.141 209 D CA -0.395 53.624 54.000 0.032 0.000 0.987 209 D CB 0.551 41.362 40.800 0.019 0.000 1.116 209 D HN 0.500 nan 8.370 nan 0.000 0.491 210 E N 0.066 120.288 120.200 0.036 0.000 2.130 210 E HA -0.250 4.098 4.350 -0.005 0.000 0.196 210 E C 1.631 178.251 176.600 0.033 0.000 0.998 210 E CA 1.177 57.599 56.400 0.036 0.000 0.806 210 E CB -0.169 29.545 29.700 0.024 0.000 0.738 210 E HN 0.695 nan 8.360 nan 0.000 0.459 211 K N 0.345 120.761 120.400 0.027 0.000 2.032 211 K HA -0.140 4.177 4.320 -0.005 0.000 0.209 211 K C 2.336 178.963 176.600 0.045 0.000 1.048 211 K CA 1.767 58.068 56.287 0.022 0.000 0.927 211 K CB -0.261 32.247 32.500 0.013 0.000 0.712 211 K HN -0.001 nan 8.250 nan 0.000 0.441 212 S N 0.459 116.201 115.700 0.070 0.000 2.382 212 S HA -0.130 4.337 4.470 -0.005 0.000 0.228 212 S C 1.925 176.655 174.600 0.217 0.000 1.027 212 S CA 1.080 59.366 58.200 0.144 0.000 0.991 212 S CB -0.335 62.936 63.200 0.118 0.000 0.823 212 S HN 0.414 nan 8.310 nan 0.000 0.469 213 L N 1.844 123.159 121.223 0.153 0.000 2.141 213 L HA 0.065 4.403 4.340 -0.005 0.000 0.209 213 L C 2.196 179.085 176.870 0.031 0.000 1.094 213 L CA 2.198 57.127 54.840 0.147 0.000 0.763 213 L CB -0.857 41.278 42.059 0.127 0.000 0.908 213 L HN 0.283 nan 8.230 nan 0.000 0.437 214 E N 0.280 120.482 120.200 0.003 0.000 2.046 214 E HA -0.270 4.077 4.350 -0.005 0.000 0.190 214 E C 2.141 178.678 176.600 -0.105 0.000 0.982 214 E CA 1.602 57.962 56.400 -0.066 0.000 0.800 214 E CB -0.288 29.387 29.700 -0.042 0.000 0.756 214 E HN 0.663 nan 8.360 nan 0.000 0.449 215 E N -0.181 119.994 120.200 -0.042 0.000 2.114 215 E HA -0.273 4.074 4.350 -0.005 0.000 0.199 215 E C 1.868 178.347 176.600 -0.201 0.000 1.008 215 E CA 1.554 57.915 56.400 -0.066 0.000 0.810 215 E CB -0.316 29.419 29.700 0.059 0.000 0.739 215 E HN 0.297 nan 8.360 nan 0.000 0.456 216 A N 1.089 123.809 122.820 -0.167 0.000 1.877 216 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 216 A C 2.216 179.567 177.584 -0.389 0.000 1.186 216 A CA 1.545 53.418 52.037 -0.274 0.000 0.620 216 A CB -0.498 18.524 19.000 0.037 0.000 0.822 216 A HN 0.223 nan 8.150 nan 0.000 0.443 217 R N -0.274 119.827 120.500 -0.664 0.000 2.091 217 R HA -0.149 4.188 4.340 -0.005 0.000 0.238 217 R C 2.257 178.220 176.300 -0.561 0.000 1.136 217 R CA 1.876 57.355 56.100 -1.035 0.000 0.959 217 R CB -0.288 29.622 30.300 -0.651 0.000 0.856 217 R HN 0.522 nan 8.270 nan 0.000 0.437 218 K N 0.261 120.442 120.400 -0.364 0.000 2.031 218 K HA -0.055 4.262 4.320 -0.005 0.000 0.205 218 K C 2.146 178.574 176.600 -0.287 0.000 1.049 218 K CA 1.169 57.300 56.287 -0.261 0.000 0.939 218 K CB -0.106 32.277 32.500 -0.195 0.000 0.717 218 K HN 0.102 nan 8.250 nan 0.000 0.438 219 I N 0.077 120.399 120.570 -0.413 0.000 2.142 219 I HA -0.251 3.916 4.170 -0.005 0.000 0.240 219 I C 1.484 177.235 176.117 -0.611 0.000 1.078 219 I CA 1.451 62.386 61.300 -0.607 0.000 1.343 219 I CB -0.111 37.284 38.000 -1.008 0.000 1.046 219 I HN 0.041 nan 8.210 nan 0.000 0.405 220 F N 0.508 120.384 119.950 -0.124 0.000 2.765 220 F HA 0.249 4.773 4.527 -0.005 0.000 0.302 220 F C 0.632 176.503 175.800 0.119 0.000 1.111 220 F CA -0.295 57.731 58.000 0.044 0.000 1.359 220 F CB -0.426 38.688 39.000 0.189 0.000 1.097 220 F HN -0.107 nan 8.300 nan 0.000 0.577 221 R N 0.681 121.226 120.500 0.075 0.000 3.146 221 R HA -0.220 4.117 4.340 -0.005 0.000 0.250 221 R C -0.922 175.487 176.300 0.181 0.000 0.912 221 R CA 0.611 56.740 56.100 0.049 0.000 0.633 221 R CB -2.366 27.959 30.300 0.041 0.000 1.180 221 R HN 0.482 nan 8.270 nan 0.000 0.464 222 F N 0.000 119.968 119.950 0.030 0.000 2.286 222 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 222 F CA 0.000 58.014 58.000 0.023 0.000 1.383 222 F CB 0.000 39.018 39.000 0.030 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574