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 2vct_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR 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 0.000 177.614 177.584 0.050 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.043 19.000 0.071 0.000 0.831 3 E N 0.613 120.849 120.200 0.060 0.000 2.249 3 E HA 0.606 4.958 4.350 0.005 0.000 0.263 3 E C -0.628 176.016 176.600 0.072 0.000 0.950 3 E CA -0.653 55.780 56.400 0.056 0.000 0.827 3 E CB 1.122 30.853 29.700 0.051 0.000 1.220 3 E HN 0.488 nan 8.360 nan 0.000 0.411 4 K N 2.730 123.168 120.400 0.064 0.000 2.368 4 K HA 0.202 4.524 4.320 0.005 0.000 0.282 4 K C -2.233 174.426 176.600 0.098 0.000 1.035 4 K CA -1.485 54.850 56.287 0.080 0.000 0.973 4 K CB 0.482 33.016 32.500 0.055 0.000 0.957 4 K HN 0.381 nan 8.250 nan 0.000 0.474 5 P HA 0.037 nan 4.420 nan 0.000 0.269 5 P C -1.071 176.296 177.300 0.111 0.000 1.209 5 P CA -0.075 63.099 63.100 0.124 0.000 0.776 5 P CB 0.537 32.317 31.700 0.134 0.000 0.876 6 K N 2.580 123.024 120.400 0.074 0.000 2.358 6 K HA 0.441 4.764 4.320 0.005 0.000 0.260 6 K C -1.309 175.275 176.600 -0.027 0.000 0.956 6 K CA -0.621 55.673 56.287 0.012 0.000 0.834 6 K CB 0.415 32.925 32.500 0.017 0.000 1.102 6 K HN 0.233 nan 8.250 nan 0.000 0.431 7 L N 4.926 126.095 121.223 -0.089 0.000 2.272 7 L HA 0.302 4.644 4.340 0.005 0.000 0.289 7 L C -0.355 176.426 176.870 -0.149 0.000 1.032 7 L CA -0.258 54.553 54.840 -0.049 0.000 0.810 7 L CB 1.154 43.199 42.059 -0.024 0.000 1.205 7 L HN 0.583 nan 8.230 nan 0.000 0.422 8 H N 4.532 123.695 119.070 0.154 0.000 2.556 8 H HA 0.471 5.030 4.556 0.004 0.000 0.310 8 H C -1.222 174.330 175.328 0.373 0.000 1.057 8 H CA -0.259 55.914 56.048 0.209 0.000 1.264 8 H CB 1.325 31.198 29.762 0.185 0.000 1.404 8 H HN 0.495 nan 8.280 nan 0.000 0.462 9 Y N 0.463 120.928 120.300 0.276 0.000 2.774 9 Y HA 0.056 4.609 4.550 0.005 0.000 0.346 9 Y C -0.493 175.629 175.900 0.371 0.000 1.222 9 Y CA -0.909 57.386 58.100 0.325 0.000 1.088 9 Y CB 1.122 39.762 38.460 0.301 0.000 1.354 9 Y HN 0.603 nan 8.280 nan 0.000 0.455 10 S N 1.054 116.847 115.700 0.156 0.000 2.645 10 S HA 0.246 4.718 4.470 0.005 0.000 0.266 10 S C -0.005 174.771 174.600 0.294 0.000 1.258 10 S CA -0.660 57.650 58.200 0.184 0.000 0.990 10 S CB 0.746 63.960 63.200 0.023 0.000 0.967 10 S HN 0.620 nan 8.310 nan 0.000 0.556 11 N N 1.442 120.136 118.700 -0.010 0.000 3.178 11 N HA 0.247 4.989 4.740 0.005 0.000 0.300 11 N C -0.440 175.079 175.510 0.015 0.000 1.242 11 N CA -0.304 52.596 53.050 -0.250 0.000 1.192 11 N CB -1.293 36.804 38.487 -0.649 0.000 1.463 11 N HN 0.750 nan 8.380 nan 0.000 0.539 12 I N -2.575 118.128 120.570 0.222 0.000 3.279 12 I HA 0.480 4.653 4.170 0.005 0.000 0.315 12 I C 0.796 177.112 176.117 0.332 0.000 1.225 12 I CA -1.068 60.385 61.300 0.255 0.000 0.947 12 I CB 1.685 39.871 38.000 0.311 0.000 1.293 12 I HN -0.218 nan 8.210 nan 0.000 0.468 13 R N 1.636 122.291 120.500 0.258 0.000 2.060 13 R HA 0.198 4.541 4.340 0.005 0.000 0.225 13 R C 1.484 177.916 176.300 0.219 0.000 1.155 13 R CA 1.597 57.825 56.100 0.215 0.000 0.930 13 R CB -0.959 29.414 30.300 0.122 0.000 0.829 13 R HN 1.025 nan 8.270 nan 0.000 0.433 14 G N 0.849 109.812 108.800 0.272 0.000 2.661 14 G HA2 -0.399 3.564 3.960 0.005 0.000 0.327 14 G HA3 -0.399 3.564 3.960 0.005 0.000 0.327 14 G C 0.534 175.451 174.900 0.030 0.000 1.320 14 G CA 0.944 46.196 45.100 0.253 0.000 0.997 14 G HN 0.415 nan 8.290 nan 0.000 0.543 15 R N -0.749 119.688 120.500 -0.105 0.000 2.300 15 R HA 0.242 4.584 4.340 0.005 0.000 0.199 15 R C 2.335 178.429 176.300 -0.343 0.000 0.920 15 R CA 0.728 56.714 56.100 -0.190 0.000 1.046 15 R CB -0.009 30.226 30.300 -0.108 0.000 0.984 15 R HN 0.397 nan 8.270 nan 0.000 0.493 16 M N 0.737 119.952 119.600 -0.642 0.000 2.514 16 M HA 0.012 4.495 4.480 0.005 0.000 0.258 16 M C 1.632 177.850 176.300 -0.137 0.000 1.119 16 M CA 1.314 56.325 55.300 -0.481 0.000 1.111 16 M CB 0.244 32.399 32.600 -0.741 0.000 1.390 16 M HN -0.162 nan 8.290 nan 0.000 0.475 17 E N -0.611 119.577 120.200 -0.019 0.000 2.208 17 E HA -0.089 4.263 4.350 0.005 0.000 0.193 17 E C 1.830 178.593 176.600 0.271 0.000 0.988 17 E CA 1.414 57.936 56.400 0.203 0.000 0.828 17 E CB -0.087 29.783 29.700 0.284 0.000 0.763 17 E HN 0.596 nan 8.360 nan 0.000 0.478 18 S N -0.686 115.076 115.700 0.104 0.000 2.436 18 S HA -0.025 4.447 4.470 0.005 0.000 0.228 18 S C 1.986 176.635 174.600 0.082 0.000 1.014 18 S CA 0.543 58.790 58.200 0.078 0.000 0.950 18 S CB -0.327 62.827 63.200 -0.077 0.000 0.784 18 S HN 0.283 nan 8.310 nan 0.000 0.504 19 I N 1.883 122.450 120.570 -0.005 0.000 2.286 19 I HA -0.107 4.066 4.170 0.005 0.000 0.245 19 I C 2.956 178.965 176.117 -0.180 0.000 1.104 19 I CA 0.974 62.227 61.300 -0.078 0.000 1.397 19 I CB -0.260 37.667 38.000 -0.122 0.000 1.072 19 I HN 0.219 nan 8.210 nan 0.000 0.417 20 R N -0.201 120.201 120.500 -0.164 0.000 2.083 20 R HA -0.222 4.121 4.340 0.005 0.000 0.237 20 R C 2.134 178.225 176.300 -0.349 0.000 1.137 20 R CA 1.975 57.936 56.100 -0.233 0.000 0.951 20 R CB -0.619 29.785 30.300 0.174 0.000 0.851 20 R HN 0.346 nan 8.270 nan 0.000 0.434 21 W N 0.835 121.899 121.300 -0.393 0.000 2.355 21 W HA -0.150 4.513 4.660 0.004 0.000 0.309 21 W C 2.132 178.397 176.519 -0.425 0.000 1.206 21 W CA 0.828 57.824 57.345 -0.581 0.000 1.284 21 W CB -0.518 28.851 29.460 -0.153 0.000 1.145 21 W HN 0.063 nan 8.180 nan 0.000 0.502 22 L N -0.330 120.908 121.223 0.025 0.000 2.072 22 L HA -0.095 4.248 4.340 0.005 0.000 0.205 22 L C 2.127 178.922 176.870 -0.125 0.000 1.079 22 L CA 1.732 56.559 54.840 -0.023 0.000 0.752 22 L CB -0.917 41.171 42.059 0.048 0.000 0.906 22 L HN -0.044 nan 8.230 nan 0.000 0.436 23 L N -0.879 120.235 121.223 -0.181 0.000 2.017 23 L HA -0.187 4.156 4.340 0.005 0.000 0.208 23 L C 2.688 179.472 176.870 -0.143 0.000 1.073 23 L CA 1.275 56.003 54.840 -0.187 0.000 0.745 23 L CB -0.910 41.002 42.059 -0.246 0.000 0.894 23 L HN 0.339 nan 8.230 nan 0.000 0.432 24 A N 0.060 122.776 122.820 -0.174 0.000 1.892 24 A HA -0.269 4.053 4.320 0.005 0.000 0.218 24 A C 2.503 179.969 177.584 -0.197 0.000 1.188 24 A CA 2.064 53.969 52.037 -0.220 0.000 0.631 24 A CB -0.919 17.678 19.000 -0.672 0.000 0.822 24 A HN 0.430 nan 8.150 nan 0.000 0.447 25 A N -0.546 122.150 122.820 -0.206 0.000 1.972 25 A HA 0.192 4.514 4.320 0.005 0.000 0.219 25 A C 2.266 179.789 177.584 -0.101 0.000 1.169 25 A CA 1.904 53.879 52.037 -0.104 0.000 0.635 25 A CB -0.748 18.226 19.000 -0.043 0.000 0.810 25 A HN 1.176 nan 8.150 nan 0.000 0.446 26 A N -1.790 120.933 122.820 -0.161 0.000 2.238 26 A HA 0.417 4.740 4.320 0.005 0.000 0.208 26 A C 1.734 179.172 177.584 -0.242 0.000 1.177 26 A CA 1.122 53.029 52.037 -0.217 0.000 0.804 26 A CB -0.962 17.807 19.000 -0.385 0.000 0.823 26 A HN 1.879 nan 8.150 nan 0.000 0.482 27 G N -1.178 107.518 108.800 -0.173 0.000 2.147 27 G HA2 -0.200 3.763 3.960 0.005 0.000 0.244 27 G HA3 -0.200 3.763 3.960 0.005 0.000 0.244 27 G C 0.089 174.911 174.900 -0.131 0.000 1.005 27 G CA 0.187 45.216 45.100 -0.119 0.000 0.713 27 G HN 0.845 nan 8.290 nan 0.000 0.515 28 V N 0.733 120.536 119.914 -0.185 0.000 2.408 28 V HA 0.322 4.444 4.120 0.005 0.000 0.267 28 V C 0.824 176.936 176.094 0.031 0.000 1.047 28 V CA -0.490 61.734 62.300 -0.126 0.000 0.937 28 V CB 1.332 33.001 31.823 -0.257 0.000 0.999 28 V HN 0.421 nan 8.190 nan 0.000 0.472 29 E N 4.464 124.664 120.200 -0.000 0.000 2.344 29 E HA 0.436 4.789 4.350 0.005 0.000 0.270 29 E C -0.744 175.883 176.600 0.045 0.000 1.021 29 E CA 0.002 56.368 56.400 -0.057 0.000 0.887 29 E CB 0.735 30.391 29.700 -0.072 0.000 0.997 29 E HN 0.629 nan 8.360 nan 0.000 0.429 30 F N -0.330 119.603 119.950 -0.027 0.000 2.629 30 F HA 0.559 5.088 4.527 0.004 0.000 0.316 30 F C -0.483 175.294 175.800 -0.038 0.000 1.081 30 F CA -1.249 56.736 58.000 -0.026 0.000 0.954 30 F CB 1.091 40.077 39.000 -0.023 0.000 1.337 30 F HN 0.162 nan 8.300 nan 0.000 0.474 31 E N 0.700 121.004 120.200 0.172 0.000 2.179 31 E HA 0.369 4.722 4.350 0.005 0.000 0.275 31 E C -1.352 175.261 176.600 0.022 0.000 0.945 31 E CA -0.950 55.464 56.400 0.023 0.000 0.792 31 E CB 2.150 31.839 29.700 -0.018 0.000 1.125 31 E HN 0.615 nan 8.360 nan 0.000 0.397 32 E N 2.320 122.429 120.200 -0.151 0.000 2.176 32 E HA 0.235 4.588 4.350 0.005 0.000 0.267 32 E C -0.765 175.483 176.600 -0.587 0.000 0.893 32 E CA -0.664 55.512 56.400 -0.375 0.000 0.761 32 E CB 2.113 31.477 29.700 -0.559 0.000 1.133 32 E HN 0.122 nan 8.360 nan 0.000 0.409 33 K N 4.183 124.301 120.400 -0.470 0.000 2.347 33 K HA 0.228 4.551 4.320 0.005 0.000 0.262 33 K C -1.126 175.377 176.600 -0.162 0.000 1.052 33 K CA -0.517 55.577 56.287 -0.321 0.000 0.946 33 K CB 0.303 32.654 32.500 -0.249 0.000 1.220 33 K HN 0.291 nan 8.250 nan 0.000 0.450 34 F N 4.151 124.132 119.950 0.051 0.000 2.443 34 F HA 0.263 4.793 4.527 0.004 0.000 0.353 34 F C 0.832 176.662 175.800 0.050 0.000 1.101 34 F CA -0.576 57.467 58.000 0.071 0.000 1.226 34 F CB 0.490 39.530 39.000 0.066 0.000 1.140 34 F HN 0.273 nan 8.300 nan 0.000 0.557 35 I N 4.242 124.969 120.570 0.261 0.000 2.371 35 I HA 0.188 4.361 4.170 0.005 0.000 0.290 35 I C 0.760 176.896 176.117 0.030 0.000 1.028 35 I CA -0.100 61.255 61.300 0.093 0.000 1.345 35 I CB 1.055 39.061 38.000 0.010 0.000 1.407 35 I HN 0.656 nan 8.210 nan 0.000 0.501 36 K N 3.618 124.015 120.400 -0.003 0.000 2.440 36 K HA 0.191 4.514 4.320 0.005 0.000 0.207 36 K C -0.105 176.452 176.600 -0.071 0.000 1.112 36 K CA 0.040 56.310 56.287 -0.028 0.000 1.036 36 K CB 0.795 33.299 32.500 0.008 0.000 0.935 36 K HN 0.760 nan 8.250 nan 0.000 0.564 37 S N -1.503 114.140 115.700 -0.095 0.000 2.638 37 S HA 0.537 5.009 4.470 0.005 0.000 0.274 37 S C 0.642 175.156 174.600 -0.144 0.000 1.157 37 S CA -0.563 57.574 58.200 -0.105 0.000 0.826 37 S CB 1.610 64.769 63.200 -0.069 0.000 1.139 37 S HN -0.029 nan 8.310 nan 0.000 0.474 38 A N 0.463 123.202 122.820 -0.135 0.000 1.969 38 A HA 0.012 4.335 4.320 0.005 0.000 0.218 38 A C 1.748 179.276 177.584 -0.093 0.000 1.169 38 A CA 1.766 53.725 52.037 -0.129 0.000 0.635 38 A CB -1.054 17.887 19.000 -0.098 0.000 0.810 38 A HN 0.839 nan 8.150 nan 0.000 0.445 39 E N 0.611 120.766 120.200 -0.075 0.000 2.072 39 E HA -0.127 4.225 4.350 0.005 0.000 0.191 39 E C 1.498 178.062 176.600 -0.059 0.000 0.985 39 E CA 1.311 57.676 56.400 -0.058 0.000 0.801 39 E CB -0.236 29.436 29.700 -0.047 0.000 0.750 39 E HN 0.548 nan 8.360 nan 0.000 0.452 40 D N 0.079 120.443 120.400 -0.059 0.000 2.123 40 D HA -0.153 4.489 4.640 0.005 0.000 0.196 40 D C 1.880 178.146 176.300 -0.055 0.000 0.992 40 D CA 0.650 54.621 54.000 -0.048 0.000 0.833 40 D CB -0.268 40.516 40.800 -0.026 0.000 0.954 40 D HN 0.084 nan 8.370 nan 0.000 0.455 41 L N 1.304 122.482 121.223 -0.075 0.000 2.005 41 L HA -0.138 4.204 4.340 0.005 0.000 0.207 41 L C 1.289 178.131 176.870 -0.047 0.000 1.072 41 L CA 1.884 56.685 54.840 -0.064 0.000 0.744 41 L CB -0.668 41.323 42.059 -0.112 0.000 0.895 41 L HN -0.170 nan 8.230 nan 0.000 0.433 42 D N -0.377 119.993 120.400 -0.050 0.000 2.178 42 D HA -0.220 4.423 4.640 0.005 0.000 0.201 42 D C 2.094 178.359 176.300 -0.058 0.000 0.980 42 D CA 1.163 55.138 54.000 -0.040 0.000 0.842 42 D CB -0.152 40.627 40.800 -0.036 0.000 0.948 42 D HN 0.423 nan 8.370 nan 0.000 0.472 43 K N 0.719 121.073 120.400 -0.076 0.000 2.026 43 K HA -0.120 4.202 4.320 0.005 0.000 0.208 43 K C 2.212 178.709 176.600 -0.171 0.000 1.048 43 K CA 0.719 56.940 56.287 -0.110 0.000 0.929 43 K CB -0.209 32.224 32.500 -0.112 0.000 0.713 43 K HN 0.107 nan 8.250 nan 0.000 0.439 44 L N 0.622 121.739 121.223 -0.176 0.000 1.997 44 L HA -0.276 4.066 4.340 0.005 0.000 0.216 44 L C 2.753 179.563 176.870 -0.100 0.000 1.074 44 L CA 1.767 56.481 54.840 -0.210 0.000 0.763 44 L CB -0.568 41.422 42.059 -0.115 0.000 0.890 44 L HN 0.255 nan 8.230 nan 0.000 0.434 45 R N -0.200 120.273 120.500 -0.045 0.000 2.080 45 R HA -0.218 4.125 4.340 0.005 0.000 0.236 45 R C 2.164 178.455 176.300 -0.015 0.000 1.137 45 R CA 2.003 58.097 56.100 -0.009 0.000 0.943 45 R CB -0.587 29.714 30.300 0.001 0.000 0.846 45 R HN 0.333 nan 8.270 nan 0.000 0.431 46 N N 0.754 119.432 118.700 -0.037 0.000 2.223 46 N HA -0.145 4.598 4.740 0.005 0.000 0.185 46 N C 0.745 176.240 175.510 -0.025 0.000 1.016 46 N CA 1.451 54.483 53.050 -0.030 0.000 0.863 46 N CB -0.109 38.355 38.487 -0.040 0.000 0.983 46 N HN 0.102 nan 8.380 nan 0.000 0.429 47 D N -0.853 119.512 120.400 -0.058 0.000 2.363 47 D HA 0.148 4.791 4.640 0.005 0.000 0.226 47 D C 0.912 177.306 176.300 0.157 0.000 1.020 47 D CA 0.903 54.892 54.000 -0.019 0.000 0.892 47 D CB -0.423 40.213 40.800 -0.273 0.000 0.900 47 D HN 0.387 nan 8.370 nan 0.000 0.531 48 G N 0.168 109.034 108.800 0.111 0.000 2.176 48 G HA2 -0.371 3.592 3.960 0.005 0.000 0.252 48 G HA3 -0.371 3.592 3.960 0.005 0.000 0.252 48 G C 0.697 175.691 174.900 0.157 0.000 1.024 48 G CA 0.222 45.383 45.100 0.101 0.000 0.755 48 G HN 0.454 nan 8.290 nan 0.000 0.507 49 Y N -0.659 119.590 120.300 -0.084 0.000 2.475 49 Y HA 0.306 4.859 4.550 0.005 0.000 0.289 49 Y C 1.618 177.456 175.900 -0.102 0.000 1.121 49 Y CA 0.385 58.420 58.100 -0.108 0.000 1.257 49 Y CB 0.354 38.718 38.460 -0.160 0.000 1.026 49 Y HN 0.274 nan 8.280 nan 0.000 0.555 50 L N 0.296 121.557 121.223 0.063 0.000 2.318 50 L HA 0.214 4.556 4.340 0.005 0.000 0.277 50 L C 0.945 177.770 176.870 -0.076 0.000 1.008 50 L CA -0.320 54.529 54.840 0.015 0.000 0.846 50 L CB 1.365 43.461 42.059 0.062 0.000 1.220 50 L HN 0.204 nan 8.230 nan 0.000 0.423 51 M N 2.296 121.775 119.600 -0.202 0.000 2.108 51 M HA -0.197 4.286 4.480 0.005 0.000 0.257 51 M C 0.478 176.391 176.300 -0.646 0.000 1.071 51 M CA 2.464 57.457 55.300 -0.511 0.000 1.093 51 M CB 0.113 32.224 32.600 -0.815 0.000 1.345 51 M HN 0.516 nan 8.290 nan 0.000 0.403 52 F N 0.067 120.032 119.950 0.026 0.000 2.698 52 F HA 0.250 4.780 4.527 0.005 0.000 0.304 52 F C 0.341 176.161 175.800 0.034 0.000 1.108 52 F CA -0.563 57.452 58.000 0.025 0.000 1.263 52 F CB 0.214 39.227 39.000 0.022 0.000 1.013 52 F HN 0.181 nan 8.300 nan 0.000 0.532 53 Q N -0.327 119.547 119.800 0.123 0.000 2.494 53 Q HA -0.246 4.097 4.340 0.005 0.000 0.272 53 Q C -0.626 175.453 176.000 0.133 0.000 1.145 53 Q CA 0.708 56.572 55.803 0.102 0.000 0.943 53 Q CB -2.539 26.249 28.738 0.083 0.000 1.338 53 Q HN 0.585 nan 8.270 nan 0.000 0.492 54 Q N -0.459 119.441 119.800 0.167 0.000 2.389 54 Q HA 0.723 5.066 4.340 0.005 0.000 0.277 54 Q C -0.034 176.089 176.000 0.205 0.000 1.082 54 Q CA -0.687 55.225 55.803 0.183 0.000 0.810 54 Q CB 2.662 31.500 28.738 0.168 0.000 1.374 54 Q HN 0.160 nan 8.270 nan 0.000 0.422 55 V N -1.481 118.589 119.914 0.260 0.000 2.973 55 V HA 0.643 4.766 4.120 0.005 0.000 0.314 55 V C -2.402 173.927 176.094 0.391 0.000 1.066 55 V CA -2.415 60.092 62.300 0.346 0.000 1.021 55 V CB 0.236 32.326 31.823 0.445 0.000 1.076 55 V HN 0.589 nan 8.190 nan 0.000 0.462 56 P HA 0.252 nan 4.420 nan 0.000 0.267 56 P C -0.591 176.843 177.300 0.223 0.000 1.200 56 P CA 0.055 63.319 63.100 0.274 0.000 0.772 56 P CB 0.293 32.005 31.700 0.020 0.000 0.855 57 M N 2.746 122.497 119.600 0.251 0.000 2.446 57 M HA 0.429 4.912 4.480 0.005 0.000 0.294 57 M C -1.998 174.439 176.300 0.229 0.000 1.158 57 M CA -0.899 54.520 55.300 0.198 0.000 0.899 57 M CB 2.374 35.074 32.600 0.167 0.000 1.687 57 M HN 0.012 nan 8.290 nan 0.000 0.455 58 V N 3.685 123.688 119.914 0.149 0.000 2.623 58 V HA 0.365 4.488 4.120 0.005 0.000 0.304 58 V C -0.713 175.439 176.094 0.096 0.000 1.054 58 V CA -0.767 61.611 62.300 0.131 0.000 0.882 58 V CB 2.182 34.040 31.823 0.058 0.000 1.002 58 V HN 0.821 nan 8.190 nan 0.000 0.424 59 E N 4.872 125.149 120.200 0.129 0.000 2.180 59 E HA 0.597 4.950 4.350 0.005 0.000 0.283 59 E C -0.686 175.945 176.600 0.051 0.000 1.061 59 E CA -0.021 56.418 56.400 0.065 0.000 0.861 59 E CB 1.702 31.461 29.700 0.098 0.000 1.056 59 E HN 0.551 nan 8.360 nan 0.000 0.407 60 I N 3.113 123.691 120.570 0.012 0.000 2.651 60 I HA 0.072 4.245 4.170 0.005 0.000 0.287 60 I C -1.191 174.921 176.117 -0.008 0.000 1.244 60 I CA -0.245 61.083 61.300 0.046 0.000 1.061 60 I CB 1.247 39.303 38.000 0.094 0.000 1.286 60 I HN 0.472 nan 8.210 nan 0.000 0.434 61 D N 5.473 125.898 120.400 0.041 0.000 2.870 61 D HA -0.173 4.469 4.640 0.005 0.000 0.228 61 D C 0.884 177.169 176.300 -0.025 0.000 1.147 61 D CA 1.717 55.737 54.000 0.033 0.000 0.757 61 D CB -1.042 39.817 40.800 0.099 0.000 1.091 61 D HN 1.274 nan 8.370 nan 0.000 0.429 62 G N -1.015 107.765 108.800 -0.034 0.000 2.143 62 G HA2 -0.327 3.636 3.960 0.005 0.000 0.249 62 G HA3 -0.327 3.636 3.960 0.005 0.000 0.249 62 G C 0.292 175.138 174.900 -0.090 0.000 0.981 62 G CA 0.665 45.733 45.100 -0.053 0.000 0.665 62 G HN 0.425 nan 8.290 nan 0.000 0.528 63 M N -0.095 119.436 119.600 -0.115 0.000 2.508 63 M HA 0.548 5.031 4.480 0.005 0.000 0.327 63 M C -0.315 175.906 176.300 -0.131 0.000 1.160 63 M CA -0.909 54.305 55.300 -0.144 0.000 0.980 63 M CB 1.845 34.322 32.600 -0.204 0.000 1.693 63 M HN -0.180 nan 8.290 nan 0.000 0.452 64 K N 3.662 123.976 120.400 -0.144 0.000 2.356 64 K HA 0.483 4.806 4.320 0.005 0.000 0.243 64 K C -0.974 175.575 176.600 -0.085 0.000 1.072 64 K CA -0.011 56.200 56.287 -0.127 0.000 1.014 64 K CB -0.041 32.331 32.500 -0.213 0.000 1.523 64 K HN 0.696 nan 8.250 nan 0.000 0.455 65 L N 2.760 123.948 121.223 -0.058 0.000 2.305 65 L HA 0.320 4.662 4.340 0.005 0.000 0.281 65 L C 0.486 177.370 176.870 0.024 0.000 1.085 65 L CA -0.757 54.061 54.840 -0.037 0.000 0.813 65 L CB 1.080 43.101 42.059 -0.063 0.000 1.157 65 L HN 0.225 nan 8.230 nan 0.000 0.436 66 V N 0.658 120.605 119.914 0.054 0.000 3.158 66 V HA 0.623 4.745 4.120 0.005 0.000 0.315 66 V C -1.021 175.152 176.094 0.132 0.000 1.148 66 V CA -0.782 61.585 62.300 0.111 0.000 1.042 66 V CB 1.843 33.757 31.823 0.151 0.000 1.101 66 V HN 0.819 nan 8.190 nan 0.000 0.448 67 Q N 0.170 120.050 119.800 0.133 0.000 2.698 67 Q HA -0.129 4.214 4.340 0.005 0.000 0.196 67 Q C 0.870 176.897 176.000 0.046 0.000 1.408 67 Q CA 0.825 56.679 55.803 0.085 0.000 0.519 67 Q CB -1.527 27.265 28.738 0.090 0.000 0.672 67 Q HN 1.194 nan 8.270 nan 0.000 0.319 68 T N 1.969 116.530 114.554 0.013 0.000 2.653 68 T HA -0.252 4.100 4.350 0.005 0.000 0.268 68 T C 1.710 176.400 174.700 -0.017 0.000 1.035 68 T CA 2.056 64.144 62.100 -0.020 0.000 1.154 68 T CB -0.004 68.832 68.868 -0.055 0.000 0.862 68 T HN 0.435 nan 8.240 nan 0.000 0.441 69 R N 0.705 121.198 120.500 -0.011 0.000 2.092 69 R HA 0.088 4.430 4.340 0.005 0.000 0.231 69 R C 2.825 179.152 176.300 0.045 0.000 1.119 69 R CA 1.161 57.263 56.100 0.002 0.000 0.970 69 R CB -0.393 29.910 30.300 0.006 0.000 0.864 69 R HN 0.394 nan 8.270 nan 0.000 0.440 70 A N 1.185 124.041 122.820 0.059 0.000 1.897 70 A HA -0.095 4.227 4.320 0.005 0.000 0.215 70 A C 2.122 179.771 177.584 0.110 0.000 1.181 70 A CA 1.003 53.093 52.037 0.089 0.000 0.620 70 A CB -0.366 18.683 19.000 0.081 0.000 0.821 70 A HN 0.140 nan 8.150 nan 0.000 0.443 71 I N -0.234 120.385 120.570 0.081 0.000 2.127 71 I HA -0.282 3.891 4.170 0.005 0.000 0.241 71 I C 2.414 178.600 176.117 0.115 0.000 1.075 71 I CA 1.241 62.599 61.300 0.096 0.000 1.334 71 I CB -0.413 37.616 38.000 0.048 0.000 1.040 71 I HN 0.277 nan 8.210 nan 0.000 0.405 72 L N 0.498 121.754 121.223 0.055 0.000 2.042 72 L HA -0.252 4.091 4.340 0.005 0.000 0.210 72 L C 2.356 179.245 176.870 0.030 0.000 1.076 72 L CA 1.402 56.260 54.840 0.030 0.000 0.749 72 L CB -0.751 41.289 42.059 -0.030 0.000 0.893 72 L HN 0.342 nan 8.230 nan 0.000 0.432 73 N N -0.817 117.924 118.700 0.068 0.000 2.106 73 N HA -0.228 4.515 4.740 0.005 0.000 0.188 73 N C 1.694 177.325 175.510 0.201 0.000 1.029 73 N CA 1.197 54.327 53.050 0.133 0.000 0.848 73 N CB -0.581 38.067 38.487 0.268 0.000 1.007 73 N HN 0.283 nan 8.380 nan 0.000 0.423 74 Y N 1.663 122.017 120.300 0.089 0.000 2.081 74 Y HA -0.165 4.388 4.550 0.005 0.000 0.280 74 Y C 2.182 178.120 175.900 0.063 0.000 1.163 74 Y CA 1.532 59.673 58.100 0.068 0.000 1.135 74 Y CB -0.515 37.972 38.460 0.045 0.000 0.970 74 Y HN -0.016 nan 8.280 nan 0.000 0.498 75 I N -0.066 120.560 120.570 0.092 0.000 2.127 75 I HA -0.378 3.794 4.170 0.005 0.000 0.241 75 I C 2.724 178.895 176.117 0.090 0.000 1.075 75 I CA 1.375 62.742 61.300 0.111 0.000 1.334 75 I CB -0.941 37.166 38.000 0.178 0.000 1.040 75 I HN 0.348 nan 8.210 nan 0.000 0.405 76 A N 0.185 123.027 122.820 0.036 0.000 1.903 76 A HA -0.273 4.050 4.320 0.005 0.000 0.219 76 A C 2.481 180.090 177.584 0.043 0.000 1.191 76 A CA 2.639 54.674 52.037 -0.002 0.000 0.638 76 A CB -0.979 17.907 19.000 -0.191 0.000 0.823 76 A HN 0.431 nan 8.150 nan 0.000 0.451 77 S N -0.805 114.933 115.700 0.063 0.000 2.368 77 S HA -0.152 4.321 4.470 0.005 0.000 0.225 77 S C 2.006 176.498 174.600 -0.180 0.000 1.030 77 S CA 1.546 59.752 58.200 0.010 0.000 0.999 77 S CB -0.244 62.962 63.200 0.011 0.000 0.844 77 S HN 0.663 nan 8.310 nan 0.000 0.459 78 K N -0.096 120.066 120.400 -0.398 0.000 2.148 78 K HA -0.085 4.237 4.320 0.005 0.000 0.204 78 K C 0.535 176.726 176.600 -0.682 0.000 1.050 78 K CA 1.158 57.053 56.287 -0.654 0.000 0.942 78 K CB -0.069 31.824 32.500 -1.012 0.000 0.724 78 K HN 0.401 nan 8.250 nan 0.000 0.446 79 Y N 0.957 121.189 120.300 -0.114 0.000 2.607 79 Y HA 0.230 4.783 4.550 0.004 0.000 0.266 79 Y C -0.229 175.634 175.900 -0.061 0.000 1.178 79 Y CA -0.579 57.476 58.100 -0.075 0.000 1.226 79 Y CB 0.183 38.603 38.460 -0.066 0.000 1.144 79 Y HN 0.083 nan 8.280 nan 0.000 0.528 80 N N 0.693 119.398 118.700 0.009 0.000 2.740 80 N HA -0.210 4.533 4.740 0.005 0.000 0.248 80 N C -0.075 175.445 175.510 0.016 0.000 1.062 80 N CA 0.757 53.810 53.050 0.004 0.000 0.704 80 N CB -1.389 37.090 38.487 -0.012 0.000 0.968 80 N HN 0.466 nan 8.380 nan 0.000 0.547 81 L N -1.053 120.191 121.223 0.035 0.000 2.959 81 L HA 0.167 4.509 4.340 0.005 0.000 0.259 81 L C 0.574 177.466 176.870 0.037 0.000 1.185 81 L CA -0.086 54.756 54.840 0.002 0.000 0.998 81 L CB 0.114 42.157 42.059 -0.028 0.000 1.337 81 L HN 0.103 nan 8.230 nan 0.000 0.555 82 Y N 1.252 121.524 120.300 -0.046 0.000 2.720 82 Y HA 0.503 5.056 4.550 0.004 0.000 0.277 82 Y C 0.969 176.838 175.900 -0.052 0.000 1.144 82 Y CA -0.587 57.489 58.100 -0.040 0.000 1.221 82 Y CB 0.054 38.496 38.460 -0.030 0.000 1.163 82 Y HN 0.162 nan 8.280 nan 0.000 0.537 83 G N 1.275 110.137 108.800 0.103 0.000 2.746 83 G HA2 -0.278 3.684 3.960 0.005 0.000 0.685 83 G HA3 -0.278 3.684 3.960 0.005 0.000 0.685 83 G C 0.677 175.564 174.900 -0.022 0.000 1.350 83 G CA -0.135 44.974 45.100 0.015 0.000 0.837 83 G HN 0.417 nan 8.290 nan 0.000 0.564 84 K N -0.391 119.985 120.400 -0.040 0.000 2.361 84 K HA 0.307 4.630 4.320 0.005 0.000 0.196 84 K C 0.546 177.116 176.600 -0.051 0.000 1.039 84 K CA 1.535 57.796 56.287 -0.044 0.000 1.001 84 K CB 0.206 32.680 32.500 -0.043 0.000 0.795 84 K HN 0.925 nan 8.250 nan 0.000 0.495 85 D N -1.176 119.188 120.400 -0.060 0.000 2.713 85 D HA 0.007 4.650 4.640 0.005 0.000 0.306 85 D C 0.480 176.731 176.300 -0.082 0.000 1.299 85 D CA -0.788 53.174 54.000 -0.065 0.000 0.823 85 D CB 0.102 40.873 40.800 -0.048 0.000 1.353 85 D HN -0.070 nan 8.370 nan 0.000 0.447 86 I N -0.036 120.487 120.570 -0.077 0.000 2.286 86 I HA -0.179 3.994 4.170 0.005 0.000 0.248 86 I C 1.637 177.711 176.117 -0.072 0.000 1.115 86 I CA 1.116 62.364 61.300 -0.087 0.000 1.392 86 I CB 0.001 37.960 38.000 -0.068 0.000 1.065 86 I HN 0.322 nan 8.210 nan 0.000 0.418 87 K N 0.311 120.680 120.400 -0.052 0.000 2.103 87 K HA -0.147 4.176 4.320 0.005 0.000 0.204 87 K C 1.962 178.534 176.600 -0.048 0.000 1.052 87 K CA 1.210 57.473 56.287 -0.040 0.000 0.945 87 K CB -0.101 32.383 32.500 -0.026 0.000 0.722 87 K HN 0.399 nan 8.250 nan 0.000 0.443 88 E N 0.955 121.122 120.200 -0.054 0.000 2.153 88 E HA -0.146 4.206 4.350 0.005 0.000 0.194 88 E C 1.840 178.401 176.600 -0.066 0.000 0.988 88 E CA 0.935 57.298 56.400 -0.062 0.000 0.811 88 E CB 0.191 29.859 29.700 -0.053 0.000 0.746 88 E HN 0.187 nan 8.360 nan 0.000 0.466 89 K N 0.230 120.584 120.400 -0.078 0.000 2.057 89 K HA -0.140 4.183 4.320 0.005 0.000 0.207 89 K C 2.171 178.745 176.600 -0.043 0.000 1.049 89 K CA 1.030 57.259 56.287 -0.097 0.000 0.931 89 K CB -0.127 32.217 32.500 -0.260 0.000 0.714 89 K HN 0.038 nan 8.250 nan 0.000 0.440 90 A N 1.652 124.442 122.820 -0.050 0.000 1.902 90 A HA -0.144 4.178 4.320 0.005 0.000 0.217 90 A C 2.151 179.725 177.584 -0.018 0.000 1.181 90 A CA 1.157 53.185 52.037 -0.015 0.000 0.623 90 A CB -0.593 18.400 19.000 -0.011 0.000 0.818 90 A HN 0.164 nan 8.150 nan 0.000 0.443 91 L N -0.774 120.395 121.223 -0.091 0.000 2.012 91 L HA -0.214 4.129 4.340 0.005 0.000 0.210 91 L C 2.568 179.153 176.870 -0.475 0.000 1.073 91 L CA 1.610 56.289 54.840 -0.268 0.000 0.748 91 L CB -0.522 41.345 42.059 -0.321 0.000 0.891 91 L HN 0.414 nan 8.230 nan 0.000 0.431 92 I N -0.331 120.088 120.570 -0.252 0.000 2.142 92 I HA -0.340 3.832 4.170 0.005 0.000 0.240 92 I C 2.246 178.425 176.117 0.104 0.000 1.078 92 I CA 1.375 62.623 61.300 -0.088 0.000 1.343 92 I CB -0.398 37.653 38.000 0.086 0.000 1.046 92 I HN 0.271 nan 8.210 nan 0.000 0.405 93 D N 0.410 120.916 120.400 0.176 0.000 2.116 93 D HA -0.274 4.369 4.640 0.005 0.000 0.193 93 D C 2.099 178.518 176.300 0.198 0.000 0.998 93 D CA 1.647 55.772 54.000 0.208 0.000 0.836 93 D CB -0.256 40.651 40.800 0.179 0.000 0.951 93 D HN 0.320 nan 8.370 nan 0.000 0.449 94 M N -0.552 119.168 119.600 0.200 0.000 2.117 94 M HA -0.250 4.233 4.480 0.005 0.000 0.262 94 M C 1.900 178.463 176.300 0.438 0.000 1.065 94 M CA 1.396 56.861 55.300 0.275 0.000 1.114 94 M CB -0.067 32.695 32.600 0.270 0.000 1.361 94 M HN -0.036 nan 8.290 nan 0.000 0.408 95 Y N 0.883 121.321 120.300 0.230 0.000 2.133 95 Y HA -0.179 4.373 4.550 0.003 0.000 0.287 95 Y C 2.370 178.461 175.900 0.319 0.000 1.134 95 Y CA 1.539 59.869 58.100 0.383 0.000 1.133 95 Y CB -1.304 37.368 38.460 0.354 0.000 0.987 95 Y HN 0.448 nan 8.280 nan 0.000 0.502 96 I N -2.293 118.498 120.570 0.369 0.000 2.493 96 I HA -0.113 4.060 4.170 0.005 0.000 0.254 96 I C 1.743 177.942 176.117 0.138 0.000 1.160 96 I CA 1.527 62.952 61.300 0.208 0.000 1.445 96 I CB -0.313 37.803 38.000 0.193 0.000 1.086 96 I HN 0.039 nan 8.210 nan 0.000 0.433 97 E N 1.949 122.253 120.200 0.173 0.000 2.112 97 E HA -0.041 4.312 4.350 0.005 0.000 0.190 97 E C 2.337 179.014 176.600 0.129 0.000 0.979 97 E CA 1.257 57.727 56.400 0.117 0.000 0.814 97 E CB -0.308 29.464 29.700 0.119 0.000 0.762 97 E HN 0.673 nan 8.360 nan 0.000 0.460 98 G N 1.694 110.631 108.800 0.228 0.000 2.421 98 G HA2 -0.237 3.726 3.960 0.005 0.000 0.216 98 G HA3 -0.237 3.726 3.960 0.005 0.000 0.216 98 G C 1.747 176.738 174.900 0.151 0.000 1.171 98 G CA 0.679 45.957 45.100 0.295 0.000 0.775 98 G HN 0.181 nan 8.290 nan 0.000 0.543 99 I N 1.441 122.126 120.570 0.191 0.000 2.264 99 I HA -0.190 3.983 4.170 0.005 0.000 0.248 99 I C 3.168 179.216 176.117 -0.114 0.000 1.111 99 I CA 1.098 62.385 61.300 -0.020 0.000 1.382 99 I CB -0.086 37.851 38.000 -0.104 0.000 1.060 99 I HN 0.251 nan 8.210 nan 0.000 0.418 100 A N -0.092 122.682 122.820 -0.076 0.000 2.016 100 A HA -0.143 4.179 4.320 0.005 0.000 0.217 100 A C 1.900 179.415 177.584 -0.115 0.000 1.162 100 A CA 1.240 53.215 52.037 -0.104 0.000 0.662 100 A CB -0.357 18.592 19.000 -0.085 0.000 0.812 100 A HN 0.292 nan 8.150 nan 0.000 0.450 101 D N -0.103 120.226 120.400 -0.118 0.000 2.092 101 D HA -0.154 4.489 4.640 0.005 0.000 0.193 101 D C 1.828 177.983 176.300 -0.241 0.000 0.994 101 D CA 1.382 55.309 54.000 -0.121 0.000 0.828 101 D CB -0.376 40.425 40.800 0.001 0.000 0.963 101 D HN 0.358 nan 8.370 nan 0.000 0.450 102 L N 0.874 121.773 121.223 -0.540 0.000 2.093 102 L HA 0.054 4.397 4.340 0.005 0.000 0.208 102 L C 2.212 178.953 176.870 -0.214 0.000 1.085 102 L CA 1.820 56.375 54.840 -0.475 0.000 0.755 102 L CB -0.873 40.739 42.059 -0.745 0.000 0.904 102 L HN 0.046 nan 8.230 nan 0.000 0.435 103 G N -1.007 107.689 108.800 -0.175 0.000 2.469 103 G HA2 -0.381 3.582 3.960 0.005 0.000 0.219 103 G HA3 -0.381 3.582 3.960 0.005 0.000 0.219 103 G C 1.497 176.355 174.900 -0.070 0.000 1.150 103 G CA 1.016 46.066 45.100 -0.084 0.000 0.763 103 G HN 0.461 nan 8.290 nan 0.000 0.561 104 E N 0.211 120.360 120.200 -0.084 0.000 2.072 104 E HA -0.046 4.307 4.350 0.005 0.000 0.191 104 E C 2.627 179.199 176.600 -0.047 0.000 0.985 104 E CA 0.965 57.327 56.400 -0.062 0.000 0.801 104 E CB -0.322 29.341 29.700 -0.061 0.000 0.750 104 E HN 0.494 nan 8.360 nan 0.000 0.452 105 M N -0.283 119.285 119.600 -0.054 0.000 2.082 105 M HA -0.191 4.291 4.480 0.005 0.000 0.258 105 M C 2.195 178.477 176.300 -0.030 0.000 1.069 105 M CA 1.616 56.895 55.300 -0.035 0.000 1.102 105 M CB -0.376 32.202 32.600 -0.036 0.000 1.336 105 M HN 0.184 nan 8.290 nan 0.000 0.404 106 I N -0.142 120.403 120.570 -0.041 0.000 2.286 106 I HA -0.263 3.910 4.170 0.005 0.000 0.245 106 I C 2.433 178.512 176.117 -0.063 0.000 1.104 106 I CA 0.937 62.211 61.300 -0.044 0.000 1.397 106 I CB -0.367 37.621 38.000 -0.021 0.000 1.072 106 I HN 0.315 nan 8.210 nan 0.000 0.417 107 L N 0.798 121.990 121.223 -0.051 0.000 2.046 107 L HA -0.210 4.133 4.340 0.005 0.000 0.208 107 L C 2.364 179.296 176.870 0.102 0.000 1.077 107 L CA 1.698 56.531 54.840 -0.012 0.000 0.747 107 L CB -0.110 41.941 42.059 -0.014 0.000 0.896 107 L HN 0.179 nan 8.230 nan 0.000 0.432 108 L N -0.810 120.458 121.223 0.075 0.000 2.291 108 L HA -0.157 4.185 4.340 0.005 0.000 0.214 108 L C 2.401 179.349 176.870 0.130 0.000 1.120 108 L CA 0.128 55.053 54.840 0.141 0.000 0.799 108 L CB -0.477 41.602 42.059 0.034 0.000 0.925 108 L HN 0.335 nan 8.230 nan 0.000 0.446 109 L N 1.716 122.954 121.223 0.025 0.000 1.997 109 L HA -0.168 4.174 4.340 0.005 0.000 0.216 109 L C -0.575 176.245 176.870 -0.082 0.000 1.074 109 L CA 2.385 57.208 54.840 -0.027 0.000 0.763 109 L CB -1.551 40.480 42.059 -0.047 0.000 0.890 109 L HN 0.143 nan 8.230 nan 0.000 0.434 110 P HA -0.071 nan 4.420 nan 0.000 0.237 110 P C 0.943 178.008 177.300 -0.392 0.000 1.178 110 P CA 1.234 64.129 63.100 -0.341 0.000 0.766 110 P CB -0.194 31.201 31.700 -0.509 0.000 0.876 111 F N -0.568 119.358 119.950 -0.040 0.000 2.727 111 F HA 0.099 4.629 4.527 0.004 0.000 0.302 111 F C 1.393 177.154 175.800 -0.064 0.000 1.097 111 F CA -0.152 57.806 58.000 -0.069 0.000 1.330 111 F CB -0.581 38.299 39.000 -0.200 0.000 1.084 111 F HN -0.166 nan 8.300 nan 0.000 0.578 112 T N -1.781 112.819 114.554 0.076 0.000 2.899 112 T HA 0.253 4.606 4.350 0.005 0.000 0.284 112 T C 0.144 174.870 174.700 0.043 0.000 1.004 112 T CA -1.011 61.116 62.100 0.046 0.000 1.043 112 T CB 1.141 70.022 68.868 0.021 0.000 1.013 112 T HN -0.158 nan 8.240 nan 0.000 0.518 113 Q N 1.910 121.734 119.800 0.041 0.000 2.330 113 Q HA 0.147 4.490 4.340 0.005 0.000 0.279 113 Q C -1.577 174.438 176.000 0.025 0.000 1.024 113 Q CA -2.001 53.827 55.803 0.041 0.000 0.900 113 Q CB 0.635 29.395 28.738 0.037 0.000 1.221 113 Q HN 0.475 nan 8.270 nan 0.000 0.396 114 P HA -0.265 nan 4.420 nan 0.000 0.220 114 P C 1.032 178.338 177.300 0.010 0.000 1.155 114 P CA 1.756 64.865 63.100 0.014 0.000 0.880 114 P CB 0.242 31.952 31.700 0.016 0.000 0.790 115 E N 0.027 120.235 120.200 0.013 0.000 2.427 115 E HA -0.152 4.201 4.350 0.005 0.000 0.196 115 E C 1.258 177.863 176.600 0.008 0.000 1.028 115 E CA 1.041 57.447 56.400 0.010 0.000 0.864 115 E CB -0.579 29.127 29.700 0.011 0.000 0.813 115 E HN 0.379 nan 8.360 nan 0.000 0.514 116 E N 0.622 120.827 120.200 0.009 0.000 2.340 116 E HA 0.015 4.368 4.350 0.005 0.000 0.194 116 E C 1.986 178.587 176.600 0.003 0.000 0.996 116 E CA 0.057 56.461 56.400 0.007 0.000 0.869 116 E CB 0.131 29.836 29.700 0.009 0.000 0.835 116 E HN 0.299 nan 8.360 nan 0.000 0.493 117 Q N 0.719 120.519 119.800 0.001 0.000 2.224 117 Q HA -0.169 4.173 4.340 0.005 0.000 0.203 117 Q C 0.923 176.920 176.000 -0.005 0.000 0.970 117 Q CA 1.414 57.214 55.803 -0.004 0.000 0.865 117 Q CB 0.035 28.768 28.738 -0.009 0.000 0.922 117 Q HN 0.334 nan 8.270 nan 0.000 0.445 118 D N 0.500 120.899 120.400 -0.002 0.000 2.162 118 D HA -0.084 4.559 4.640 0.005 0.000 0.203 118 D C 1.705 178.004 176.300 -0.001 0.000 0.967 118 D CA 1.138 55.137 54.000 -0.001 0.000 0.840 118 D CB -0.025 40.775 40.800 0.000 0.000 0.972 118 D HN 0.220 nan 8.370 nan 0.000 0.482 119 A N 0.601 123.421 122.820 -0.000 0.000 1.897 119 A HA -0.121 4.202 4.320 0.005 0.000 0.215 119 A C 1.997 179.580 177.584 -0.001 0.000 1.181 119 A CA 1.214 53.251 52.037 0.000 0.000 0.620 119 A CB -0.288 18.712 19.000 0.001 0.000 0.821 119 A HN -0.048 nan 8.150 nan 0.000 0.443 120 K N -0.463 119.936 120.400 -0.002 0.000 2.032 120 K HA -0.118 4.205 4.320 0.005 0.000 0.209 120 K C 1.824 178.420 176.600 -0.006 0.000 1.048 120 K CA 1.407 57.692 56.287 -0.003 0.000 0.927 120 K CB -0.587 31.910 32.500 -0.004 0.000 0.712 120 K HN 0.405 nan 8.250 nan 0.000 0.441 121 L N 0.404 121.622 121.223 -0.007 0.000 2.012 121 L HA -0.141 4.201 4.340 0.005 0.000 0.210 121 L C 1.998 178.863 176.870 -0.007 0.000 1.073 121 L CA 2.235 57.069 54.840 -0.009 0.000 0.748 121 L CB -0.964 41.090 42.059 -0.007 0.000 0.891 121 L HN 0.197 nan 8.230 nan 0.000 0.431 122 A N -0.560 122.258 122.820 -0.004 0.000 1.908 122 A HA -0.233 4.090 4.320 0.005 0.000 0.218 122 A C 2.370 179.952 177.584 -0.004 0.000 1.181 122 A CA 2.143 54.178 52.037 -0.003 0.000 0.627 122 A CB -1.069 17.930 19.000 -0.001 0.000 0.818 122 A HN 0.523 nan 8.150 nan 0.000 0.445 123 L N -0.660 120.563 121.223 -0.001 0.000 2.042 123 L HA -0.187 4.156 4.340 0.005 0.000 0.210 123 L C 2.451 179.324 176.870 0.006 0.000 1.076 123 L CA 1.394 56.236 54.840 0.003 0.000 0.749 123 L CB -0.247 41.816 42.059 0.007 0.000 0.893 123 L HN 0.437 nan 8.230 nan 0.000 0.432 124 I N -0.948 119.620 120.570 -0.003 0.000 2.226 124 I HA -0.337 3.836 4.170 0.005 0.000 0.245 124 I C 2.499 178.594 176.117 -0.036 0.000 1.100 124 I CA 1.264 62.555 61.300 -0.014 0.000 1.374 124 I CB -0.177 37.808 38.000 -0.025 0.000 1.057 124 I HN 0.358 nan 8.210 nan 0.000 0.413 125 Q N 0.069 119.850 119.800 -0.031 0.000 2.050 125 Q HA -0.245 4.098 4.340 0.005 0.000 0.202 125 Q C 2.253 178.234 176.000 -0.033 0.000 0.980 125 Q CA 1.451 57.231 55.803 -0.038 0.000 0.840 125 Q CB -0.208 28.520 28.738 -0.016 0.000 0.898 125 Q HN 0.391 nan 8.270 nan 0.000 0.424 126 E N 0.823 121.013 120.200 -0.017 0.000 2.072 126 E HA -0.191 4.162 4.350 0.005 0.000 0.191 126 E C 1.793 178.379 176.600 -0.022 0.000 0.985 126 E CA 0.976 57.368 56.400 -0.014 0.000 0.801 126 E CB 0.233 29.927 29.700 -0.009 0.000 0.750 126 E HN 0.132 nan 8.360 nan 0.000 0.452 127 K N -0.011 120.387 120.400 -0.004 0.000 2.057 127 K HA -0.053 4.270 4.320 0.005 0.000 0.206 127 K C 2.253 178.869 176.600 0.027 0.000 1.050 127 K CA 1.251 57.548 56.287 0.016 0.000 0.935 127 K CB -0.768 31.827 32.500 0.157 0.000 0.715 127 K HN 0.145 nan 8.250 nan 0.000 0.439 128 T N 1.897 116.434 114.554 -0.029 0.000 2.635 128 T HA -0.153 4.200 4.350 0.005 0.000 0.267 128 T C 1.922 176.455 174.700 -0.279 0.000 1.040 128 T CA 1.367 63.300 62.100 -0.278 0.000 1.156 128 T CB -0.012 68.562 68.868 -0.489 0.000 0.863 128 T HN 0.069 nan 8.240 nan 0.000 0.430 129 K N 1.144 121.481 120.400 -0.106 0.000 2.025 129 K HA 0.014 4.337 4.320 0.005 0.000 0.207 129 K C 1.739 178.423 176.600 0.140 0.000 1.049 129 K CA 1.170 57.509 56.287 0.087 0.000 0.933 129 K CB -0.283 32.267 32.500 0.085 0.000 0.714 129 K HN 0.317 nan 8.250 nan 0.000 0.438 130 N N -0.380 118.338 118.700 0.029 0.000 2.254 130 N HA -0.010 4.733 4.740 0.005 0.000 0.190 130 N C 1.571 177.037 175.510 -0.073 0.000 1.107 130 N CA 0.229 53.285 53.050 0.010 0.000 0.869 130 N CB 1.043 39.523 38.487 -0.012 0.000 0.983 130 N HN 0.206 nan 8.380 nan 0.000 0.487 131 R N -0.587 119.812 120.500 -0.168 0.000 2.411 131 R HA 0.131 4.474 4.340 0.005 0.000 0.176 131 R C 1.200 177.267 176.300 -0.389 0.000 1.072 131 R CA 0.111 55.996 56.100 -0.357 0.000 1.132 131 R CB -0.106 29.830 30.300 -0.606 0.000 1.203 131 R HN -0.099 nan 8.270 nan 0.000 0.537 132 Y N -0.103 120.159 120.300 -0.064 0.000 2.243 132 Y HA 0.007 4.559 4.550 0.004 0.000 0.293 132 Y C 2.029 177.996 175.900 0.113 0.000 1.124 132 Y CA 0.932 59.035 58.100 0.005 0.000 1.159 132 Y CB -0.256 38.260 38.460 0.093 0.000 1.008 132 Y HN 0.057 nan 8.280 nan 0.000 0.527 133 F N -0.062 119.803 119.950 -0.143 0.000 2.163 133 F HA -0.005 4.525 4.527 0.005 0.000 0.297 133 F C -0.497 174.983 175.800 -0.534 0.000 1.094 133 F CA 0.038 57.714 58.000 -0.540 0.000 1.290 133 F CB -2.247 35.995 39.000 -1.263 0.000 1.017 133 F HN 0.021 nan 8.300 nan 0.000 0.483 134 P HA -0.196 nan 4.420 nan 0.000 0.216 134 P C 1.641 178.908 177.300 -0.054 0.000 1.153 134 P CA 2.461 65.620 63.100 0.098 0.000 0.858 134 P CB -0.169 31.590 31.700 0.099 0.000 0.789 135 A N -1.634 121.070 122.820 -0.193 0.000 1.902 135 A HA -0.185 4.138 4.320 0.005 0.000 0.217 135 A C 1.834 179.114 177.584 -0.506 0.000 1.181 135 A CA 1.665 53.456 52.037 -0.409 0.000 0.623 135 A CB -1.674 16.953 19.000 -0.622 0.000 0.818 135 A HN 0.122 nan 8.150 nan 0.000 0.443 136 F N -0.862 119.013 119.950 -0.124 0.000 2.473 136 F HA 0.127 4.657 4.527 0.004 0.000 0.294 136 F C 2.162 177.873 175.800 -0.148 0.000 1.103 136 F CA 0.968 58.864 58.000 -0.173 0.000 1.442 136 F CB -0.288 38.617 39.000 -0.158 0.000 1.097 136 F HN 0.270 nan 8.300 nan 0.000 0.547 137 E N 1.273 121.486 120.200 0.022 0.000 2.077 137 E HA -0.220 4.133 4.350 0.005 0.000 0.193 137 E C 2.198 178.803 176.600 0.009 0.000 0.989 137 E CA 1.471 57.903 56.400 0.054 0.000 0.800 137 E CB -0.152 29.693 29.700 0.242 0.000 0.746 137 E HN 0.270 nan 8.360 nan 0.000 0.452 138 K N -0.218 120.166 120.400 -0.028 0.000 2.026 138 K HA -0.137 4.185 4.320 0.005 0.000 0.208 138 K C 1.980 178.516 176.600 -0.107 0.000 1.048 138 K CA 1.553 57.803 56.287 -0.062 0.000 0.929 138 K CB -0.209 32.240 32.500 -0.086 0.000 0.713 138 K HN 0.073 nan 8.250 nan 0.000 0.439 139 V N 2.179 122.009 119.914 -0.141 0.000 2.214 139 V HA -0.329 3.793 4.120 0.005 0.000 0.247 139 V C 2.463 178.349 176.094 -0.346 0.000 1.051 139 V CA 2.176 64.376 62.300 -0.168 0.000 1.003 139 V CB -0.547 31.212 31.823 -0.105 0.000 0.635 139 V HN 0.364 nan 8.190 nan 0.000 0.447 140 L N -0.407 120.652 121.223 -0.272 0.000 2.051 140 L HA -0.316 4.027 4.340 0.005 0.000 0.214 140 L C 2.593 179.325 176.870 -0.230 0.000 1.076 140 L CA 2.318 56.979 54.840 -0.299 0.000 0.758 140 L CB -0.720 41.294 42.059 -0.075 0.000 0.890 140 L HN 0.353 nan 8.230 nan 0.000 0.433 141 K N -0.328 119.995 120.400 -0.129 0.000 2.097 141 K HA -0.141 4.182 4.320 0.005 0.000 0.206 141 K C 2.217 178.779 176.600 -0.064 0.000 1.049 141 K CA 1.562 57.809 56.287 -0.067 0.000 0.933 141 K CB 0.069 32.549 32.500 -0.033 0.000 0.717 141 K HN 0.186 nan 8.250 nan 0.000 0.442 142 S N -0.035 115.605 115.700 -0.101 0.000 2.387 142 S HA -0.129 4.344 4.470 0.005 0.000 0.226 142 S C 1.575 176.192 174.600 0.028 0.000 1.026 142 S CA 1.485 59.661 58.200 -0.040 0.000 0.972 142 S CB -0.306 62.875 63.200 -0.033 0.000 0.814 142 S HN 0.633 nan 8.310 nan 0.000 0.477 143 H N -0.775 118.330 119.070 0.058 0.000 2.595 143 H HA 0.437 4.995 4.556 0.003 0.000 0.265 143 H C 1.427 176.785 175.328 0.049 0.000 0.953 143 H CA 0.443 56.527 56.048 0.060 0.000 1.197 143 H CB -0.792 29.019 29.762 0.081 0.000 1.438 143 H HN 0.286 nan 8.280 nan 0.000 0.531 144 G N 0.153 109.087 108.800 0.224 0.000 2.196 144 G HA2 -0.357 3.606 3.960 0.005 0.000 0.268 144 G HA3 -0.357 3.606 3.960 0.005 0.000 0.268 144 G C 0.137 175.166 174.900 0.215 0.000 0.975 144 G CA 0.610 45.809 45.100 0.165 0.000 0.648 144 G HN 0.625 nan 8.290 nan 0.000 0.538 145 Q N -0.661 119.402 119.800 0.438 0.000 2.249 145 Q HA 0.485 4.828 4.340 0.005 0.000 0.226 145 Q C 0.590 176.694 176.000 0.174 0.000 0.983 145 Q CA -0.515 55.413 55.803 0.208 0.000 0.930 145 Q CB 0.638 29.352 28.738 -0.039 0.000 1.193 145 Q HN 0.087 nan 8.270 nan 0.000 0.508 146 D N -0.819 119.597 120.400 0.025 0.000 2.348 146 D HA 0.037 4.680 4.640 0.005 0.000 0.211 146 D C -0.616 175.470 176.300 -0.356 0.000 0.998 146 D CA 0.887 54.775 54.000 -0.187 0.000 0.873 146 D CB 0.378 40.969 40.800 -0.349 0.000 0.925 146 D HN 0.287 nan 8.370 nan 0.000 0.524 147 Y N -0.801 119.550 120.300 0.086 0.000 2.536 147 Y HA 0.306 4.858 4.550 0.004 0.000 0.347 147 Y C 1.209 177.204 175.900 0.159 0.000 1.000 147 Y CA -0.851 57.297 58.100 0.079 0.000 1.051 147 Y CB 1.441 39.910 38.460 0.016 0.000 1.259 147 Y HN -0.369 nan 8.280 nan 0.000 0.468 148 L N 0.735 122.184 121.223 0.377 0.000 2.093 148 L HA 0.006 4.349 4.340 0.005 0.000 0.208 148 L C -0.276 176.854 176.870 0.433 0.000 1.085 148 L CA 0.937 56.067 54.840 0.483 0.000 0.755 148 L CB -0.168 42.160 42.059 0.449 0.000 0.904 148 L HN 0.301 nan 8.230 nan 0.000 0.435 149 V N -1.016 119.014 119.914 0.192 0.000 2.686 149 V HA 0.525 4.648 4.120 0.005 0.000 0.306 149 V C 0.616 176.695 176.094 -0.026 0.000 1.065 149 V CA -0.422 61.904 62.300 0.045 0.000 0.894 149 V CB 1.291 33.083 31.823 -0.052 0.000 1.004 149 V HN 0.314 nan 8.190 nan 0.000 0.424 150 G N 4.123 112.885 108.800 -0.063 0.000 2.203 150 G HA2 -0.333 3.630 3.960 0.005 0.000 0.263 150 G HA3 -0.333 3.630 3.960 0.005 0.000 0.263 150 G C 0.590 175.442 174.900 -0.080 0.000 1.012 150 G CA 0.866 45.923 45.100 -0.072 0.000 0.749 150 G HN 1.512 nan 8.290 nan 0.000 0.512 151 N N -1.431 117.225 118.700 -0.074 0.000 2.735 151 N HA -0.192 4.551 4.740 0.005 0.000 0.248 151 N C 0.019 175.502 175.510 -0.045 0.000 1.083 151 N CA 2.342 55.400 53.050 0.012 0.000 0.703 151 N CB -0.849 37.632 38.487 -0.009 0.000 1.005 151 N HN 1.212 nan 8.380 nan 0.000 0.550 152 K N -0.267 119.963 120.400 -0.284 0.000 2.546 152 K HA 0.403 4.725 4.320 0.005 0.000 0.264 152 K C -1.004 175.078 176.600 -0.863 0.000 0.937 152 K CA -0.893 55.021 56.287 -0.621 0.000 0.833 152 K CB 0.883 33.211 32.500 -0.285 0.000 1.378 152 K HN 0.035 nan 8.250 nan 0.000 0.432 153 L N 3.260 123.841 121.223 -1.070 0.000 2.513 153 L HA 0.210 4.552 4.340 0.005 0.000 0.272 153 L C -0.504 176.231 176.870 -0.224 0.000 1.187 153 L CA 1.088 55.614 54.840 -0.523 0.000 0.895 153 L CB 0.468 42.373 42.059 -0.257 0.000 1.147 153 L HN 0.735 nan 8.230 nan 0.000 0.483 154 S N 4.256 119.894 115.700 -0.104 0.000 2.745 154 S HA 0.553 5.026 4.470 0.005 0.000 0.306 154 S C 0.896 175.422 174.600 -0.122 0.000 1.137 154 S CA -0.366 57.784 58.200 -0.085 0.000 0.900 154 S CB 1.199 64.369 63.200 -0.050 0.000 1.176 154 S HN 0.785 nan 8.310 nan 0.000 0.520 155 R N -0.007 120.376 120.500 -0.195 0.000 2.159 155 R HA 0.008 4.351 4.340 0.005 0.000 0.237 155 R C 1.955 177.937 176.300 -0.530 0.000 1.131 155 R CA 1.416 57.257 56.100 -0.432 0.000 0.982 155 R CB -1.124 28.919 30.300 -0.429 0.000 0.868 155 R HN 0.632 nan 8.270 nan 0.000 0.453 156 A N 1.914 124.612 122.820 -0.202 0.000 1.933 156 A HA -0.166 4.157 4.320 0.005 0.000 0.218 156 A C 1.572 179.094 177.584 -0.103 0.000 1.175 156 A CA 1.659 53.654 52.037 -0.070 0.000 0.628 156 A CB -0.330 18.730 19.000 0.099 0.000 0.814 156 A HN 0.378 nan 8.150 nan 0.000 0.444 157 D N 0.189 120.551 120.400 -0.062 0.000 2.117 157 D HA -0.118 4.525 4.640 0.005 0.000 0.198 157 D C 1.947 178.203 176.300 -0.074 0.000 0.982 157 D CA 1.125 55.114 54.000 -0.018 0.000 0.828 157 D CB -0.238 40.631 40.800 0.115 0.000 0.967 157 D HN 0.349 nan 8.370 nan 0.000 0.464 158 I N 1.405 121.897 120.570 -0.131 0.000 2.179 158 I HA -0.213 3.959 4.170 0.005 0.000 0.242 158 I C 2.329 178.334 176.117 -0.187 0.000 1.088 158 I CA 1.354 62.591 61.300 -0.106 0.000 1.357 158 I CB -1.376 36.545 38.000 -0.131 0.000 1.051 158 I HN 0.098 nan 8.210 nan 0.000 0.409 159 H N 0.257 119.228 119.070 -0.166 0.000 2.357 159 H HA -0.089 4.470 4.556 0.005 0.000 0.301 159 H C 2.126 177.275 175.328 -0.297 0.000 1.082 159 H CA 1.014 56.919 56.048 -0.240 0.000 1.342 159 H CB -0.565 29.094 29.762 -0.172 0.000 1.389 159 H HN 0.173 nan 8.280 nan 0.000 0.511 160 L N 0.584 121.705 121.223 -0.170 0.000 2.056 160 L HA -0.090 4.252 4.340 0.005 0.000 0.207 160 L C 2.323 179.044 176.870 -0.249 0.000 1.078 160 L CA 1.114 55.794 54.840 -0.265 0.000 0.749 160 L CB -0.721 41.115 42.059 -0.372 0.000 0.901 160 L HN -0.017 nan 8.230 nan 0.000 0.433 161 V N -0.130 119.656 119.914 -0.214 0.000 2.358 161 V HA -0.266 3.857 4.120 0.005 0.000 0.246 161 V C 2.541 178.469 176.094 -0.276 0.000 1.047 161 V CA 1.727 63.932 62.300 -0.160 0.000 1.035 161 V CB -0.644 31.185 31.823 0.011 0.000 0.658 161 V HN 0.612 nan 8.190 nan 0.000 0.452 162 E N 0.197 119.972 120.200 -0.709 0.000 2.086 162 E HA -0.344 4.009 4.350 0.005 0.000 0.205 162 E C 2.207 178.242 176.600 -0.942 0.000 1.027 162 E CA 2.367 57.918 56.400 -1.415 0.000 0.830 162 E CB -0.273 28.430 29.700 -1.661 0.000 0.751 162 E HN 0.478 nan 8.360 nan 0.000 0.456 163 L N 0.756 121.648 121.223 -0.551 0.000 2.079 163 L HA -0.183 4.160 4.340 0.005 0.000 0.210 163 L C 2.361 179.145 176.870 -0.144 0.000 1.081 163 L CA 1.406 56.077 54.840 -0.281 0.000 0.752 163 L CB -0.221 41.766 42.059 -0.119 0.000 0.896 163 L HN 0.245 nan 8.230 nan 0.000 0.433 164 L N -1.932 119.201 121.223 -0.150 0.000 2.083 164 L HA -0.258 4.085 4.340 0.005 0.000 0.209 164 L C 2.437 179.226 176.870 -0.136 0.000 1.083 164 L CA 1.341 56.122 54.840 -0.099 0.000 0.752 164 L CB -0.867 41.053 42.059 -0.233 0.000 0.899 164 L HN 0.254 nan 8.230 nan 0.000 0.433 165 Y N -1.004 119.196 120.300 -0.167 0.000 2.165 165 Y HA -0.294 4.259 4.550 0.005 0.000 0.286 165 Y C 2.499 178.404 175.900 0.009 0.000 1.155 165 Y CA 1.714 59.759 58.100 -0.091 0.000 1.164 165 Y CB -0.580 37.839 38.460 -0.069 0.000 0.978 165 Y HN 0.086 nan 8.280 nan 0.000 0.513 166 Y N -1.820 118.583 120.300 0.171 0.000 2.263 166 Y HA -0.124 4.429 4.550 0.005 0.000 0.292 166 Y C 2.478 178.421 175.900 0.072 0.000 1.130 166 Y CA 0.251 58.414 58.100 0.105 0.000 1.179 166 Y CB -1.305 37.186 38.460 0.053 0.000 0.998 166 Y HN -0.119 nan 8.280 nan 0.000 0.532 167 V N 0.395 120.434 119.914 0.208 0.000 2.490 167 V HA -0.269 3.854 4.120 0.005 0.000 0.250 167 V C 2.355 178.525 176.094 0.127 0.000 1.061 167 V CA 2.099 64.481 62.300 0.137 0.000 1.064 167 V CB -0.499 31.420 31.823 0.160 0.000 0.670 167 V HN 0.425 nan 8.190 nan 0.000 0.461 168 E N 0.332 120.606 120.200 0.124 0.000 2.077 168 E HA -0.261 4.092 4.350 0.005 0.000 0.193 168 E C 2.142 178.809 176.600 0.111 0.000 0.989 168 E CA 1.534 57.992 56.400 0.097 0.000 0.800 168 E CB -0.059 29.670 29.700 0.049 0.000 0.746 168 E HN 0.725 nan 8.360 nan 0.000 0.452 169 E N 0.249 120.539 120.200 0.150 0.000 2.118 169 E HA -0.182 4.170 4.350 0.005 0.000 0.195 169 E C 2.207 178.861 176.600 0.090 0.000 0.992 169 E CA 1.183 57.663 56.400 0.133 0.000 0.804 169 E CB -0.004 29.799 29.700 0.172 0.000 0.741 169 E HN 0.352 nan 8.360 nan 0.000 0.458 170 L N -0.170 121.105 121.223 0.086 0.000 2.209 170 L HA 0.057 4.400 4.340 0.005 0.000 0.207 170 L C 0.571 177.466 176.870 0.042 0.000 1.094 170 L CA 0.380 55.251 54.840 0.052 0.000 0.790 170 L CB 0.407 42.491 42.059 0.040 0.000 0.932 170 L HN 0.022 nan 8.230 nan 0.000 0.447 171 D N -1.273 119.159 120.400 0.053 0.000 2.266 171 D HA 0.006 4.649 4.640 0.005 0.000 0.218 171 D C 0.712 177.053 176.300 0.069 0.000 1.311 171 D CA 0.225 54.254 54.000 0.049 0.000 0.918 171 D CB 0.801 41.621 40.800 0.033 0.000 1.530 171 D HN -0.006 nan 8.370 nan 0.000 0.514 172 S N 0.893 116.632 115.700 0.066 0.000 2.442 172 S HA -0.182 4.290 4.470 0.005 0.000 0.236 172 S C 1.814 176.463 174.600 0.083 0.000 1.007 172 S CA 1.416 59.658 58.200 0.071 0.000 0.965 172 S CB -0.172 63.061 63.200 0.055 0.000 0.773 172 S HN 0.409 nan 8.310 nan 0.000 0.504 173 S N 2.024 117.771 115.700 0.078 0.000 2.436 173 S HA 0.163 4.635 4.470 0.005 0.000 0.228 173 S C 1.776 176.457 174.600 0.136 0.000 1.014 173 S CA 0.347 58.598 58.200 0.085 0.000 0.950 173 S CB -0.857 62.378 63.200 0.058 0.000 0.784 173 S HN 0.494 nan 8.310 nan 0.000 0.504 174 L N 0.654 121.969 121.223 0.153 0.000 2.129 174 L HA -0.006 4.337 4.340 0.005 0.000 0.212 174 L C 2.473 179.631 176.870 0.480 0.000 1.087 174 L CA 1.432 56.399 54.840 0.211 0.000 0.757 174 L CB -0.425 41.670 42.059 0.060 0.000 0.896 174 L HN 0.387 nan 8.230 nan 0.000 0.434 175 I N -0.780 120.076 120.570 0.477 0.000 3.419 175 I HA -0.156 4.016 4.170 0.005 0.000 0.286 175 I C 2.451 178.782 176.117 0.356 0.000 1.268 175 I CA 0.561 62.187 61.300 0.543 0.000 1.414 175 I CB 0.138 38.295 38.000 0.261 0.000 1.074 175 I HN 0.297 nan 8.210 nan 0.000 0.457 176 S N 0.213 116.036 115.700 0.205 0.000 2.419 176 S HA -0.194 4.279 4.470 0.005 0.000 0.235 176 S C 1.856 176.439 174.600 -0.027 0.000 1.019 176 S CA 1.456 59.699 58.200 0.072 0.000 0.982 176 S CB -0.717 62.509 63.200 0.045 0.000 0.789 176 S HN 0.596 nan 8.310 nan 0.000 0.490 177 S N -0.281 115.329 115.700 -0.151 0.000 2.577 177 S HA 0.364 4.836 4.470 0.005 0.000 0.219 177 S C -0.215 173.940 174.600 -0.741 0.000 0.962 177 S CA -0.849 57.076 58.200 -0.458 0.000 0.921 177 S CB -0.628 62.242 63.200 -0.550 0.000 0.789 177 S HN 0.406 nan 8.310 nan 0.000 0.497 178 F N 2.402 122.359 119.950 0.012 0.000 2.371 178 F HA 0.456 4.985 4.527 0.004 0.000 0.343 178 F C -1.825 173.936 175.800 -0.066 0.000 1.150 178 F CA -2.465 55.515 58.000 -0.032 0.000 1.220 178 F CB 1.422 40.381 39.000 -0.070 0.000 1.475 178 F HN 0.006 nan 8.300 nan 0.000 0.521 179 P HA -0.151 nan 4.420 nan 0.000 0.218 179 P C 1.570 178.872 177.300 0.003 0.000 1.149 179 P CA 1.410 64.514 63.100 0.006 0.000 0.817 179 P CB 0.506 32.196 31.700 -0.016 0.000 0.785 180 L N -1.313 119.919 121.223 0.016 0.000 2.109 180 L HA -0.069 4.274 4.340 0.005 0.000 0.207 180 L C 2.827 179.675 176.870 -0.038 0.000 1.086 180 L CA 0.930 55.766 54.840 -0.007 0.000 0.760 180 L CB -0.955 41.104 42.059 0.000 0.000 0.910 180 L HN -0.122 nan 8.230 nan 0.000 0.437 181 L N -0.181 121.014 121.223 -0.048 0.000 2.056 181 L HA -0.195 4.147 4.340 0.005 0.000 0.207 181 L C 2.659 179.438 176.870 -0.151 0.000 1.078 181 L CA 1.352 56.095 54.840 -0.162 0.000 0.749 181 L CB -0.441 41.416 42.059 -0.337 0.000 0.901 181 L HN 0.236 nan 8.230 nan 0.000 0.433 182 K N 0.101 120.450 120.400 -0.085 0.000 2.063 182 K HA -0.182 4.141 4.320 0.005 0.000 0.208 182 K C 2.176 178.733 176.600 -0.071 0.000 1.048 182 K CA 1.548 57.791 56.287 -0.073 0.000 0.928 182 K CB -0.241 32.241 32.500 -0.030 0.000 0.713 182 K HN 0.291 nan 8.250 nan 0.000 0.442 183 A N 1.168 123.954 122.820 -0.057 0.000 1.968 183 A HA -0.104 4.219 4.320 0.005 0.000 0.217 183 A C 2.057 179.600 177.584 -0.068 0.000 1.169 183 A CA 0.863 52.868 52.037 -0.053 0.000 0.638 183 A CB -0.378 18.596 19.000 -0.042 0.000 0.812 183 A HN 0.252 nan 8.150 nan 0.000 0.446 184 L N 0.053 121.225 121.223 -0.084 0.000 2.083 184 L HA -0.111 4.232 4.340 0.005 0.000 0.209 184 L C 2.211 179.036 176.870 -0.075 0.000 1.083 184 L CA 2.560 57.343 54.840 -0.095 0.000 0.752 184 L CB -0.450 41.549 42.059 -0.099 0.000 0.899 184 L HN 0.416 nan 8.230 nan 0.000 0.433 185 K N -1.377 118.969 120.400 -0.089 0.000 2.097 185 K HA -0.148 4.175 4.320 0.005 0.000 0.206 185 K C 1.775 178.369 176.600 -0.009 0.000 1.049 185 K CA 1.832 58.072 56.287 -0.078 0.000 0.933 185 K CB -0.113 32.279 32.500 -0.181 0.000 0.717 185 K HN 0.445 nan 8.250 nan 0.000 0.442 186 T N 0.792 115.332 114.554 -0.023 0.000 2.812 186 T HA -0.039 4.313 4.350 0.005 0.000 0.264 186 T C 1.792 176.504 174.700 0.019 0.000 1.042 186 T CA 0.920 63.024 62.100 0.008 0.000 1.140 186 T CB -0.107 68.755 68.868 -0.009 0.000 0.870 186 T HN 0.300 nan 8.240 nan 0.000 0.445 187 R N 0.692 121.185 120.500 -0.012 0.000 2.080 187 R HA -0.025 4.318 4.340 0.005 0.000 0.236 187 R C 2.418 178.731 176.300 0.022 0.000 1.137 187 R CA 1.215 57.303 56.100 -0.021 0.000 0.943 187 R CB -0.579 29.664 30.300 -0.096 0.000 0.846 187 R HN 0.291 nan 8.270 nan 0.000 0.431 188 I N 1.145 121.736 120.570 0.036 0.000 2.179 188 I HA -0.211 3.962 4.170 0.005 0.000 0.242 188 I C 2.210 178.418 176.117 0.152 0.000 1.088 188 I CA 1.453 62.816 61.300 0.104 0.000 1.357 188 I CB -1.151 36.915 38.000 0.110 0.000 1.051 188 I HN 0.096 nan 8.210 nan 0.000 0.409 189 S N 1.288 117.095 115.700 0.178 0.000 2.419 189 S HA -0.122 4.351 4.470 0.005 0.000 0.233 189 S C 1.583 176.259 174.600 0.127 0.000 1.016 189 S CA 0.989 59.316 58.200 0.212 0.000 0.974 189 S CB -0.280 63.088 63.200 0.280 0.000 0.786 189 S HN 0.485 nan 8.310 nan 0.000 0.492 190 N N 0.929 119.683 118.700 0.091 0.000 2.422 190 N HA 0.163 4.906 4.740 0.005 0.000 0.181 190 N C 0.200 175.746 175.510 0.059 0.000 1.080 190 N CA 0.076 53.164 53.050 0.064 0.000 0.893 190 N CB -0.199 38.316 38.487 0.046 0.000 0.973 190 N HN 0.382 nan 8.380 nan 0.000 0.456 191 L N 2.172 123.439 121.223 0.074 0.000 2.593 191 L HA -0.044 4.299 4.340 0.005 0.000 0.287 191 L C -0.994 175.907 176.870 0.053 0.000 1.243 191 L CA -0.747 54.137 54.840 0.072 0.000 0.890 191 L CB 0.308 42.424 42.059 0.096 0.000 1.134 191 L HN -0.091 nan 8.230 nan 0.000 0.502 192 P HA -0.145 nan 4.420 nan 0.000 0.217 192 P C 1.518 178.827 177.300 0.015 0.000 1.150 192 P CA 1.342 64.456 63.100 0.023 0.000 0.832 192 P CB 0.061 31.771 31.700 0.017 0.000 0.787 193 T N -2.904 111.657 114.554 0.012 0.000 2.737 193 T HA -0.103 4.249 4.350 0.005 0.000 0.265 193 T C 1.854 176.562 174.700 0.013 0.000 1.038 193 T CA 1.342 63.441 62.100 -0.002 0.000 1.144 193 T CB -1.538 67.316 68.868 -0.025 0.000 0.866 193 T HN -0.128 nan 8.240 nan 0.000 0.434 194 V N 2.371 122.303 119.914 0.031 0.000 2.295 194 V HA -0.154 3.968 4.120 0.005 0.000 0.246 194 V C 2.820 178.933 176.094 0.031 0.000 1.049 194 V CA 2.092 64.421 62.300 0.047 0.000 1.024 194 V CB -0.830 31.065 31.823 0.119 0.000 0.648 194 V HN 0.546 nan 8.190 nan 0.000 0.447 195 K N 0.612 121.033 120.400 0.034 0.000 2.044 195 K HA -0.309 4.014 4.320 0.005 0.000 0.210 195 K C 2.299 178.888 176.600 -0.018 0.000 1.049 195 K CA 2.301 58.596 56.287 0.013 0.000 0.927 195 K CB -0.235 32.279 32.500 0.022 0.000 0.713 195 K HN 0.422 nan 8.250 nan 0.000 0.443 196 K N -0.280 120.117 120.400 -0.006 0.000 2.057 196 K HA -0.180 4.143 4.320 0.005 0.000 0.207 196 K C 2.015 178.597 176.600 -0.031 0.000 1.049 196 K CA 1.535 57.812 56.287 -0.018 0.000 0.931 196 K CB -0.265 32.231 32.500 -0.006 0.000 0.714 196 K HN 0.216 nan 8.250 nan 0.000 0.440 197 F N 1.193 121.032 119.950 -0.184 0.000 2.407 197 F HA 0.001 4.531 4.527 0.004 0.000 0.299 197 F C 1.305 176.913 175.800 -0.320 0.000 1.097 197 F CA 0.837 58.679 58.000 -0.262 0.000 1.422 197 F CB 0.154 38.949 39.000 -0.341 0.000 1.067 197 F HN -0.032 nan 8.300 nan 0.000 0.539 198 L N 0.007 121.037 121.223 -0.323 0.000 2.554 198 L HA -0.001 4.342 4.340 0.005 0.000 0.226 198 L C 0.857 177.569 176.870 -0.263 0.000 1.137 198 L CA -0.083 54.529 54.840 -0.380 0.000 0.863 198 L CB -0.506 41.407 42.059 -0.244 0.000 0.985 198 L HN 0.014 nan 8.230 nan 0.000 0.451 199 Q N 0.835 120.513 119.800 -0.203 0.000 2.382 199 Q HA 0.243 4.586 4.340 0.005 0.000 0.229 199 Q C -2.028 173.876 176.000 -0.160 0.000 1.006 199 Q CA -2.138 53.581 55.803 -0.141 0.000 0.916 199 Q CB -0.159 28.524 28.738 -0.092 0.000 1.235 199 Q HN -0.075 nan 8.270 nan 0.000 0.512 200 P HA -0.024 nan 4.420 nan 0.000 0.264 200 P C 0.427 177.671 177.300 -0.094 0.000 1.183 200 P CA 0.916 63.959 63.100 -0.095 0.000 0.763 200 P CB 0.231 31.894 31.700 -0.061 0.000 0.807 201 G N 1.660 110.405 108.800 -0.091 0.000 2.148 201 G HA2 -0.255 3.707 3.960 0.005 0.000 0.254 201 G HA3 -0.255 3.707 3.960 0.005 0.000 0.254 201 G C 0.394 175.239 174.900 -0.092 0.000 0.981 201 G CA 0.410 45.466 45.100 -0.074 0.000 0.670 201 G HN 0.891 nan 8.290 nan 0.000 0.528 202 S N -0.301 115.308 115.700 -0.151 0.000 2.617 202 S HA 0.563 5.035 4.470 0.005 0.000 0.259 202 S C -0.774 173.751 174.600 -0.126 0.000 1.301 202 S CA -0.374 57.719 58.200 -0.177 0.000 0.984 202 S CB 1.305 64.294 63.200 -0.353 0.000 0.954 202 S HN 0.001 nan 8.310 nan 0.000 0.572 203 P HA 0.079 nan 4.420 nan 0.000 0.239 203 P C 0.301 177.693 177.300 0.154 0.000 1.184 203 P CA 0.263 63.449 63.100 0.144 0.000 0.760 203 P CB -0.003 31.854 31.700 0.261 0.000 0.884 204 R N 1.383 121.709 120.500 -0.289 0.000 2.623 204 R HA 0.069 4.411 4.340 0.005 0.000 0.271 204 R C 0.126 176.393 176.300 -0.056 0.000 1.043 204 R CA 0.294 56.164 56.100 -0.383 0.000 1.083 204 R CB 0.320 29.990 30.300 -1.051 0.000 0.974 204 R HN -0.136 nan 8.270 nan 0.000 0.436 205 K N 5.097 125.560 120.400 0.104 0.000 2.118 205 K HA 0.421 4.744 4.320 0.005 0.000 0.254 205 K C -2.256 174.407 176.600 0.105 0.000 0.961 205 K CA -2.021 54.337 56.287 0.118 0.000 0.876 205 K CB 1.440 34.050 32.500 0.183 0.000 1.077 205 K HN 0.539 nan 8.250 nan 0.000 0.440 206 P HA 0.302 nan 4.420 nan 0.000 0.277 206 P C -2.540 174.796 177.300 0.060 0.000 1.271 206 P CA -1.500 61.636 63.100 0.059 0.000 0.795 206 P CB -0.568 31.148 31.700 0.027 0.000 1.101 207 P HA 0.140 nan 4.420 nan 0.000 0.270 207 P C 0.240 177.533 177.300 -0.013 0.000 1.223 207 P CA 0.071 63.173 63.100 0.004 0.000 0.785 207 P CB 0.079 31.784 31.700 0.009 0.000 0.923 208 M N 2.129 121.695 119.600 -0.056 0.000 2.252 208 M HA 0.121 4.604 4.480 0.005 0.000 0.333 208 M C 0.468 176.735 176.300 -0.054 0.000 1.111 208 M CA 0.630 55.890 55.300 -0.068 0.000 1.140 208 M CB -0.565 31.922 32.600 -0.189 0.000 1.538 208 M HN 0.476 nan 8.290 nan 0.000 0.448 209 D N -0.400 119.981 120.400 -0.032 0.000 2.714 209 D HA 0.205 4.847 4.640 0.005 0.000 0.278 209 D C 0.466 176.756 176.300 -0.018 0.000 1.102 209 D CA -0.668 53.317 54.000 -0.025 0.000 1.108 209 D CB 0.436 41.228 40.800 -0.013 0.000 1.444 209 D HN 0.655 nan 8.370 nan 0.000 0.568 210 E N -0.180 120.013 120.200 -0.012 0.000 2.147 210 E HA -0.338 4.015 4.350 0.005 0.000 0.199 210 E C 1.468 178.070 176.600 0.004 0.000 1.005 210 E CA 1.541 57.939 56.400 -0.003 0.000 0.810 210 E CB 0.097 29.795 29.700 -0.004 0.000 0.736 210 E HN 0.465 nan 8.360 nan 0.000 0.460 211 K N 0.235 120.636 120.400 0.001 0.000 2.076 211 K HA -0.076 4.246 4.320 0.005 0.000 0.204 211 K C 2.332 178.939 176.600 0.011 0.000 1.051 211 K CA 1.355 57.642 56.287 0.000 0.000 0.949 211 K CB -0.103 32.393 32.500 -0.006 0.000 0.726 211 K HN 0.147 nan 8.250 nan 0.000 0.443 212 S N 0.929 116.643 115.700 0.023 0.000 2.402 212 S HA -0.098 4.375 4.470 0.005 0.000 0.229 212 S C 2.062 176.730 174.600 0.112 0.000 1.021 212 S CA 0.627 58.861 58.200 0.057 0.000 0.974 212 S CB -0.483 62.751 63.200 0.058 0.000 0.800 212 S HN 0.307 nan 8.310 nan 0.000 0.484 213 L N 0.989 122.266 121.223 0.090 0.000 2.046 213 L HA -0.098 4.245 4.340 0.005 0.000 0.208 213 L C 3.057 179.992 176.870 0.108 0.000 1.077 213 L CA 2.010 56.942 54.840 0.153 0.000 0.747 213 L CB -0.425 41.684 42.059 0.083 0.000 0.896 213 L HN 0.379 nan 8.230 nan 0.000 0.432 214 E N 0.200 120.417 120.200 0.029 0.000 2.107 214 E HA -0.256 4.097 4.350 0.005 0.000 0.191 214 E C 1.969 178.534 176.600 -0.059 0.000 0.982 214 E CA 1.216 57.594 56.400 -0.037 0.000 0.809 214 E CB -0.011 29.671 29.700 -0.031 0.000 0.756 214 E HN 0.364 nan 8.360 nan 0.000 0.459 215 E N -0.297 119.895 120.200 -0.015 0.000 2.085 215 E HA -0.197 4.156 4.350 0.005 0.000 0.194 215 E C 1.841 178.424 176.600 -0.029 0.000 0.994 215 E CA 1.585 57.968 56.400 -0.028 0.000 0.801 215 E CB -0.091 29.606 29.700 -0.006 0.000 0.743 215 E HN 0.231 nan 8.360 nan 0.000 0.453 216 S N 0.416 116.177 115.700 0.101 0.000 2.368 216 S HA -0.112 4.360 4.470 0.005 0.000 0.224 216 S C 1.846 176.445 174.600 -0.002 0.000 1.029 216 S CA 0.962 59.352 58.200 0.317 0.000 0.988 216 S CB -0.261 63.358 63.200 0.698 0.000 0.838 216 S HN 0.275 nan 8.310 nan 0.000 0.462 217 R N 1.481 121.633 120.500 -0.580 0.000 2.113 217 R HA -0.218 4.125 4.340 0.005 0.000 0.244 217 R C 2.424 178.449 176.300 -0.459 0.000 1.142 217 R CA 1.956 57.403 56.100 -1.087 0.000 0.953 217 R CB -0.359 29.512 30.300 -0.715 0.000 0.860 217 R HN 0.566 nan 8.270 nan 0.000 0.438 218 K N 0.280 120.521 120.400 -0.265 0.000 2.137 218 K HA -0.020 4.303 4.320 0.005 0.000 0.202 218 K C 1.904 178.392 176.600 -0.187 0.000 1.052 218 K CA 1.108 57.286 56.287 -0.182 0.000 0.961 218 K CB -0.037 32.380 32.500 -0.138 0.000 0.741 218 K HN 0.105 nan 8.250 nan 0.000 0.452 219 I N 0.108 120.519 120.570 -0.265 0.000 2.193 219 I HA -0.134 4.038 4.170 0.005 0.000 0.240 219 I C 1.517 177.358 176.117 -0.460 0.000 1.084 219 I CA 1.126 62.151 61.300 -0.457 0.000 1.365 219 I CB -0.069 37.460 38.000 -0.786 0.000 1.064 219 I HN 0.075 nan 8.210 nan 0.000 0.410 220 F N 0.299 120.251 119.950 0.004 0.000 2.698 220 F HA 0.235 4.765 4.527 0.005 0.000 0.295 220 F C 0.541 176.407 175.800 0.109 0.000 1.124 220 F CA -0.125 57.920 58.000 0.075 0.000 1.426 220 F CB -0.116 38.979 39.000 0.159 0.000 1.120 220 F HN -0.128 nan 8.300 nan 0.000 0.583 221 R N 0.268 120.864 120.500 0.161 0.000 2.779 221 R HA -0.153 4.189 4.340 0.005 0.000 0.301 221 R C -1.232 175.201 176.300 0.221 0.000 0.963 221 R CA 0.383 56.534 56.100 0.084 0.000 0.683 221 R CB -2.051 28.285 30.300 0.061 0.000 1.794 221 R HN 0.420 nan 8.270 nan 0.000 0.458 222 F N 0.000 119.990 119.950 0.066 0.000 2.286 222 F HA 0.000 4.530 4.527 0.005 0.000 0.279 222 F CA 0.000 58.032 58.000 0.053 0.000 1.383 222 F CB 0.000 39.029 39.000 0.048 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574