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 1xwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQERAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLE 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 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 E N 1.321 121.546 120.200 0.042 0.000 2.452 3 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 3 E C -0.420 176.216 176.600 0.058 0.000 0.987 3 E CA -0.007 56.416 56.400 0.038 0.000 0.926 3 E CB 0.316 30.034 29.700 0.029 0.000 0.934 3 E HN 0.415 nan 8.360 nan 0.000 0.452 4 K N 4.233 124.663 120.400 0.050 0.000 2.451 4 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 4 K C -2.105 174.544 176.600 0.081 0.000 1.020 4 K CA -1.390 54.937 56.287 0.067 0.000 1.008 4 K CB 0.118 32.643 32.500 0.042 0.000 0.917 4 K HN 0.480 nan 8.250 nan 0.000 0.478 5 P HA -0.040 nan 4.420 nan 0.000 0.266 5 P C -0.924 176.428 177.300 0.087 0.000 1.195 5 P CA 0.256 63.419 63.100 0.105 0.000 0.768 5 P CB 0.443 32.212 31.700 0.116 0.000 0.838 6 K N 3.608 124.028 120.400 0.034 0.000 2.450 6 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 6 K C -1.003 175.546 176.600 -0.084 0.000 0.953 6 K CA -0.502 55.759 56.287 -0.044 0.000 0.844 6 K CB 0.576 33.028 32.500 -0.079 0.000 1.103 6 K HN 0.383 nan 8.250 nan 0.000 0.429 7 L N 5.407 126.555 121.223 -0.125 0.000 2.264 7 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 7 L C -0.115 176.628 176.870 -0.211 0.000 1.044 7 L CA -0.797 53.987 54.840 -0.093 0.000 0.807 7 L CB 0.887 42.919 42.059 -0.045 0.000 1.192 7 L HN 0.569 nan 8.230 nan 0.000 0.425 8 H N 4.112 123.185 119.070 0.006 0.000 2.556 8 H HA 0.451 5.007 4.556 -0.000 0.000 0.310 8 H C -1.240 174.152 175.328 0.106 0.000 1.057 8 H CA -0.177 55.878 56.048 0.011 0.000 1.264 8 H CB 1.786 31.537 29.762 -0.019 0.000 1.404 8 H HN 0.501 nan 8.280 nan 0.000 0.462 9 Y N 1.779 122.075 120.300 -0.007 0.000 2.818 9 Y HA 0.149 4.699 4.550 -0.000 0.000 0.341 9 Y C -1.243 174.621 175.900 -0.059 0.000 1.283 9 Y CA -1.385 56.639 58.100 -0.127 0.000 1.075 9 Y CB 0.725 39.203 38.460 0.029 0.000 1.370 9 Y HN 0.313 nan 8.280 nan 0.000 0.448 10 F N 1.670 121.459 119.950 -0.269 0.000 2.545 10 F HA 0.111 4.638 4.527 -0.000 0.000 0.348 10 F C 1.140 177.029 175.800 0.149 0.000 1.163 10 F CA -0.074 57.858 58.000 -0.112 0.000 1.331 10 F CB 0.157 38.943 39.000 -0.357 0.000 1.138 10 F HN 0.376 nan 8.300 nan 0.000 0.602 11 N N 1.801 120.548 118.700 0.078 0.000 2.892 11 N HA 0.408 5.148 4.740 -0.000 0.000 0.300 11 N C -1.006 174.462 175.510 -0.070 0.000 1.211 11 N CA 0.211 53.046 53.050 -0.358 0.000 1.158 11 N CB -0.605 37.411 38.487 -0.785 0.000 1.455 11 N HN 0.735 nan 8.380 nan 0.000 0.524 12 A N 1.781 124.690 122.820 0.148 0.000 2.567 12 A HA 0.397 4.717 4.320 -0.000 0.000 0.291 12 A C 0.654 178.422 177.584 0.307 0.000 1.048 12 A CA -0.713 51.435 52.037 0.185 0.000 0.661 12 A CB 0.829 19.935 19.000 0.178 0.000 1.288 12 A HN 0.394 nan 8.150 nan 0.000 0.424 13 R N 0.502 121.133 120.500 0.219 0.000 2.092 13 R HA 0.161 4.501 4.340 -0.000 0.000 0.226 13 R C 1.902 178.340 176.300 0.229 0.000 1.140 13 R CA 2.017 58.242 56.100 0.207 0.000 0.910 13 R CB -0.661 29.703 30.300 0.108 0.000 0.822 13 R HN 1.725 nan 8.270 nan 0.000 0.433 14 G N 0.775 109.713 108.800 0.230 0.000 2.684 14 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.342 14 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.342 14 G C 0.506 175.453 174.900 0.079 0.000 1.316 14 G CA 1.047 46.302 45.100 0.260 0.000 0.994 14 G HN 0.446 nan 8.290 nan 0.000 0.541 15 R N -0.543 119.960 120.500 0.005 0.000 2.317 15 R HA 0.288 4.628 4.340 -0.000 0.000 0.208 15 R C 2.203 178.279 176.300 -0.374 0.000 0.914 15 R CA 0.755 56.771 56.100 -0.139 0.000 1.060 15 R CB 0.043 30.349 30.300 0.010 0.000 1.015 15 R HN 0.413 nan 8.270 nan 0.000 0.498 16 M N 0.203 119.404 119.600 -0.665 0.000 2.492 16 M HA 0.074 4.554 4.480 -0.000 0.000 0.255 16 M C 1.651 177.889 176.300 -0.103 0.000 1.139 16 M CA 1.217 56.239 55.300 -0.464 0.000 1.096 16 M CB 0.453 32.647 32.600 -0.676 0.000 1.360 16 M HN -0.180 nan 8.290 nan 0.000 0.480 17 E N -0.009 120.206 120.200 0.025 0.000 2.118 17 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 17 E C 1.851 178.637 176.600 0.310 0.000 0.992 17 E CA 2.016 58.565 56.400 0.249 0.000 0.804 17 E CB -0.175 29.725 29.700 0.333 0.000 0.741 17 E HN 0.650 nan 8.360 nan 0.000 0.458 18 S N -1.593 114.200 115.700 0.155 0.000 2.402 18 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 18 S C 2.072 176.762 174.600 0.149 0.000 1.021 18 S CA 1.357 59.640 58.200 0.138 0.000 0.974 18 S CB -0.585 62.598 63.200 -0.028 0.000 0.800 18 S HN 0.209 nan 8.310 nan 0.000 0.484 19 T N 2.424 117.005 114.554 0.045 0.000 2.777 19 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 19 T C 1.989 176.602 174.700 -0.145 0.000 1.040 19 T CA 1.232 63.304 62.100 -0.045 0.000 1.141 19 T CB -0.227 68.580 68.868 -0.101 0.000 0.868 19 T HN 0.462 nan 8.240 nan 0.000 0.444 20 R N -0.148 120.307 120.500 -0.074 0.000 2.083 20 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 20 R C 2.306 178.465 176.300 -0.235 0.000 1.137 20 R CA 1.686 57.727 56.100 -0.097 0.000 0.951 20 R CB -0.462 30.026 30.300 0.314 0.000 0.851 20 R HN 0.402 nan 8.270 nan 0.000 0.434 21 W N 0.897 122.038 121.300 -0.265 0.000 2.318 21 W HA -0.198 4.462 4.660 -0.000 0.000 0.313 21 W C 2.154 178.422 176.519 -0.419 0.000 1.221 21 W CA 0.972 58.021 57.345 -0.494 0.000 1.266 21 W CB -0.664 28.723 29.460 -0.122 0.000 1.150 21 W HN 0.096 nan 8.180 nan 0.000 0.496 22 L N -0.277 120.942 121.223 -0.006 0.000 2.056 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 22 L C 2.131 178.907 176.870 -0.156 0.000 1.078 22 L CA 1.799 56.599 54.840 -0.066 0.000 0.749 22 L CB -1.028 41.028 42.059 -0.004 0.000 0.901 22 L HN -0.028 nan 8.230 nan 0.000 0.433 23 L N -0.747 120.347 121.223 -0.216 0.000 2.046 23 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 23 L C 2.661 179.435 176.870 -0.159 0.000 1.077 23 L CA 1.218 55.915 54.840 -0.238 0.000 0.747 23 L CB -0.884 40.936 42.059 -0.400 0.000 0.896 23 L HN 0.361 nan 8.230 nan 0.000 0.432 24 A N -0.041 122.661 122.820 -0.197 0.000 1.902 24 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 24 A C 2.517 179.952 177.584 -0.247 0.000 1.181 24 A CA 1.686 53.581 52.037 -0.237 0.000 0.623 24 A CB -0.744 17.829 19.000 -0.711 0.000 0.818 24 A HN 0.402 nan 8.150 nan 0.000 0.443 25 A N -0.247 122.412 122.820 -0.270 0.000 1.978 25 A HA 0.163 4.483 4.320 -0.000 0.000 0.220 25 A C 2.327 179.835 177.584 -0.127 0.000 1.170 25 A CA 1.918 53.864 52.037 -0.153 0.000 0.636 25 A CB -0.796 18.149 19.000 -0.091 0.000 0.810 25 A HN 1.111 nan 8.150 nan 0.000 0.448 26 A N -1.823 120.895 122.820 -0.169 0.000 2.206 26 A HA 0.389 4.709 4.320 -0.000 0.000 0.211 26 A C 1.833 179.290 177.584 -0.212 0.000 1.158 26 A CA 1.250 53.166 52.037 -0.201 0.000 0.761 26 A CB -0.959 17.837 19.000 -0.338 0.000 0.801 26 A HN 1.920 nan 8.150 nan 0.000 0.473 27 G N -1.470 107.230 108.800 -0.167 0.000 2.147 27 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 27 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 27 G C 0.067 174.880 174.900 -0.144 0.000 1.005 27 G CA 0.174 45.198 45.100 -0.127 0.000 0.713 27 G HN 0.813 nan 8.290 nan 0.000 0.515 28 V N 2.144 121.946 119.914 -0.187 0.000 2.406 28 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 28 V C 0.573 176.675 176.094 0.013 0.000 1.043 28 V CA -0.690 61.507 62.300 -0.171 0.000 0.915 28 V CB 1.421 33.000 31.823 -0.407 0.000 0.988 28 V HN 0.525 nan 8.190 nan 0.000 0.466 29 E N 6.116 126.305 120.200 -0.019 0.000 2.415 29 E HA 0.218 4.568 4.350 -0.000 0.000 0.260 29 E C -0.715 175.922 176.600 0.063 0.000 1.016 29 E CA -0.200 56.174 56.400 -0.044 0.000 0.924 29 E CB 0.148 29.815 29.700 -0.055 0.000 0.961 29 E HN 0.498 nan 8.360 nan 0.000 0.459 30 F N -0.728 119.190 119.950 -0.054 0.000 2.629 30 F HA 0.719 5.246 4.527 0.000 0.000 0.316 30 F C -0.441 175.323 175.800 -0.060 0.000 1.081 30 F CA -1.288 56.683 58.000 -0.049 0.000 0.954 30 F CB 1.473 40.447 39.000 -0.044 0.000 1.337 30 F HN 0.258 nan 8.300 nan 0.000 0.474 31 E N 0.502 120.780 120.200 0.129 0.000 2.263 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 31 E C -1.401 175.201 176.600 0.004 0.000 0.923 31 E CA -1.106 55.283 56.400 -0.019 0.000 0.802 31 E CB 2.677 32.336 29.700 -0.069 0.000 1.228 31 E HN 0.666 nan 8.360 nan 0.000 0.417 32 E N 1.107 121.203 120.200 -0.173 0.000 2.256 32 E HA 0.353 4.703 4.350 -0.000 0.000 0.267 32 E C -0.947 175.303 176.600 -0.583 0.000 0.892 32 E CA -0.769 55.409 56.400 -0.370 0.000 0.775 32 E CB 2.575 31.975 29.700 -0.500 0.000 1.207 32 E HN 0.115 nan 8.360 nan 0.000 0.420 33 K N 3.094 123.126 120.400 -0.614 0.000 2.559 33 K HA 0.288 4.608 4.320 -0.000 0.000 0.249 33 K C -1.409 174.998 176.600 -0.322 0.000 0.958 33 K CA -0.518 55.483 56.287 -0.476 0.000 0.901 33 K CB 0.579 32.854 32.500 -0.374 0.000 1.124 33 K HN 0.271 nan 8.250 nan 0.000 0.437 34 F N 4.004 123.956 119.950 0.004 0.000 2.399 34 F HA 0.308 4.835 4.527 -0.000 0.000 0.342 34 F C 0.819 176.636 175.800 0.029 0.000 1.106 34 F CA -0.676 57.342 58.000 0.030 0.000 1.196 34 F CB 0.552 39.583 39.000 0.053 0.000 1.163 34 F HN 0.285 nan 8.300 nan 0.000 0.547 35 I N 4.652 125.348 120.570 0.209 0.000 2.308 35 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 35 I C 0.762 177.003 176.117 0.206 0.000 1.078 35 I CA -0.034 61.339 61.300 0.121 0.000 1.292 35 I CB 0.546 38.487 38.000 -0.099 0.000 1.423 35 I HN 0.670 nan 8.210 nan 0.000 0.493 36 K N 3.704 124.203 120.400 0.166 0.000 2.354 36 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 36 K C 0.448 177.110 176.600 0.103 0.000 1.045 36 K CA 0.111 56.477 56.287 0.130 0.000 1.026 36 K CB 0.408 32.969 32.500 0.102 0.000 0.866 36 K HN 0.635 nan 8.250 nan 0.000 0.530 37 S N -0.855 114.909 115.700 0.106 0.000 2.627 37 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 37 S C 0.810 175.464 174.600 0.090 0.000 1.127 37 S CA -0.512 57.736 58.200 0.079 0.000 0.863 37 S CB 1.868 65.104 63.200 0.059 0.000 1.121 37 S HN 0.004 nan 8.310 nan 0.000 0.479 38 A N 0.818 123.679 122.820 0.068 0.000 1.978 38 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 38 A C 1.752 179.372 177.584 0.060 0.000 1.170 38 A CA 2.085 54.161 52.037 0.065 0.000 0.636 38 A CB -1.160 17.866 19.000 0.043 0.000 0.810 38 A HN 0.903 nan 8.150 nan 0.000 0.448 39 E N 0.361 120.592 120.200 0.051 0.000 2.106 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 39 E C 1.505 178.135 176.600 0.050 0.000 0.984 39 E CA 1.224 57.651 56.400 0.044 0.000 0.806 39 E CB -0.190 29.533 29.700 0.039 0.000 0.750 39 E HN 0.560 nan 8.360 nan 0.000 0.458 40 D N 0.166 120.603 120.400 0.062 0.000 2.117 40 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 40 D C 1.876 178.210 176.300 0.056 0.000 0.987 40 D CA 0.656 54.695 54.000 0.065 0.000 0.829 40 D CB -0.210 40.637 40.800 0.079 0.000 0.961 40 D HN 0.081 nan 8.370 nan 0.000 0.460 41 L N 1.239 122.499 121.223 0.060 0.000 2.056 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 41 L C 1.387 178.282 176.870 0.042 0.000 1.078 41 L CA 1.787 56.657 54.840 0.049 0.000 0.749 41 L CB -0.546 41.564 42.059 0.084 0.000 0.901 41 L HN -0.184 nan 8.230 nan 0.000 0.433 42 D N -0.491 119.936 120.400 0.044 0.000 2.144 42 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 42 D C 2.161 178.476 176.300 0.025 0.000 0.984 42 D CA 1.218 55.237 54.000 0.032 0.000 0.834 42 D CB 0.036 40.854 40.800 0.030 0.000 0.955 42 D HN 0.377 nan 8.370 nan 0.000 0.465 43 K N 0.322 120.742 120.400 0.033 0.000 2.057 43 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 43 K C 2.176 178.803 176.600 0.044 0.000 1.050 43 K CA 0.617 56.926 56.287 0.036 0.000 0.935 43 K CB -0.125 32.404 32.500 0.048 0.000 0.715 43 K HN 0.072 nan 8.250 nan 0.000 0.439 44 L N 0.620 121.874 121.223 0.051 0.000 2.046 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 44 L C 2.680 179.566 176.870 0.027 0.000 1.077 44 L CA 1.372 56.253 54.840 0.069 0.000 0.747 44 L CB -0.306 41.762 42.059 0.014 0.000 0.896 44 L HN 0.197 nan 8.230 nan 0.000 0.432 45 R N -0.320 120.184 120.500 0.006 0.000 2.070 45 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 45 R C 2.124 178.393 176.300 -0.050 0.000 1.137 45 R CA 1.560 57.651 56.100 -0.015 0.000 0.945 45 R CB -0.382 29.920 30.300 0.004 0.000 0.845 45 R HN 0.364 nan 8.270 nan 0.000 0.430 46 N N 0.717 119.394 118.700 -0.040 0.000 2.166 46 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 46 N C 0.854 176.299 175.510 -0.109 0.000 1.019 46 N CA 1.260 54.277 53.050 -0.055 0.000 0.856 46 N CB -0.228 38.242 38.487 -0.028 0.000 0.993 46 N HN 0.168 nan 8.380 nan 0.000 0.426 47 D N -0.896 119.417 120.400 -0.144 0.000 2.355 47 D HA 0.152 4.792 4.640 -0.000 0.000 0.218 47 D C 1.108 177.052 176.300 -0.593 0.000 1.004 47 D CA 0.548 54.375 54.000 -0.289 0.000 0.880 47 D CB -0.024 40.666 40.800 -0.183 0.000 0.911 47 D HN 0.355 nan 8.370 nan 0.000 0.528 48 G N 0.053 108.602 108.800 -0.419 0.000 2.144 48 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 48 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 48 G C 0.661 175.343 174.900 -0.364 0.000 0.988 48 G CA -0.032 44.836 45.100 -0.386 0.000 0.659 48 G HN 0.435 nan 8.290 nan 0.000 0.522 49 Y N -0.064 120.177 120.300 -0.098 0.000 2.482 49 Y HA 0.466 5.015 4.550 -0.000 0.000 0.270 49 Y C 1.406 177.230 175.900 -0.127 0.000 1.152 49 Y CA 0.030 58.057 58.100 -0.122 0.000 1.292 49 Y CB 0.514 38.880 38.460 -0.158 0.000 1.070 49 Y HN 0.208 nan 8.280 nan 0.000 0.528 50 L N 0.646 121.866 121.223 -0.005 0.000 2.324 50 L HA 0.241 4.581 4.340 -0.000 0.000 0.274 50 L C 1.055 177.862 176.870 -0.105 0.000 1.012 50 L CA -0.271 54.553 54.840 -0.027 0.000 0.859 50 L CB 1.319 43.381 42.059 0.005 0.000 1.224 50 L HN 0.254 nan 8.230 nan 0.000 0.429 51 M N 2.411 121.887 119.600 -0.206 0.000 2.106 51 M HA -0.168 4.311 4.480 -0.000 0.000 0.259 51 M C 0.377 176.310 176.300 -0.613 0.000 1.068 51 M CA 2.384 57.392 55.300 -0.488 0.000 1.100 51 M CB 0.144 32.290 32.600 -0.756 0.000 1.351 51 M HN 0.462 nan 8.290 nan 0.000 0.404 52 F N 0.462 120.420 119.950 0.013 0.000 2.772 52 F HA 0.272 4.798 4.527 -0.000 0.000 0.302 52 F C 0.378 176.190 175.800 0.021 0.000 1.136 52 F CA -0.559 57.451 58.000 0.016 0.000 1.322 52 F CB 0.119 39.132 39.000 0.022 0.000 0.967 52 F HN 0.202 nan 8.300 nan 0.000 0.513 53 Q N -0.009 119.851 119.800 0.101 0.000 2.460 53 Q HA -0.248 4.092 4.340 -0.000 0.000 0.248 53 Q C -0.023 176.035 176.000 0.096 0.000 0.847 53 Q CA 1.077 56.926 55.803 0.077 0.000 1.214 53 Q CB -2.122 26.660 28.738 0.072 0.000 1.523 53 Q HN 0.765 nan 8.270 nan 0.000 0.602 54 Q N -1.194 118.679 119.800 0.122 0.000 2.423 54 Q HA 0.713 5.053 4.340 -0.000 0.000 0.278 54 Q C -0.088 175.983 176.000 0.119 0.000 1.097 54 Q CA -0.646 55.236 55.803 0.132 0.000 0.809 54 Q CB 2.719 31.555 28.738 0.163 0.000 1.391 54 Q HN 0.102 nan 8.270 nan 0.000 0.428 55 V N -1.676 118.306 119.914 0.112 0.000 2.966 55 V HA 0.660 4.780 4.120 -0.000 0.000 0.317 55 V C -2.381 173.890 176.094 0.295 0.000 1.070 55 V CA -2.292 60.095 62.300 0.145 0.000 1.008 55 V CB 0.723 32.561 31.823 0.024 0.000 1.070 55 V HN 0.789 nan 8.190 nan 0.000 0.457 56 P HA 0.255 nan 4.420 nan 0.000 0.271 56 P C -0.804 176.574 177.300 0.130 0.000 1.218 56 P CA -0.123 63.100 63.100 0.205 0.000 0.780 56 P CB 0.754 32.442 31.700 -0.021 0.000 0.901 57 M N 2.619 122.298 119.600 0.132 0.000 2.393 57 M HA 0.334 4.814 4.480 -0.000 0.000 0.299 57 M C -1.946 174.436 176.300 0.136 0.000 1.103 57 M CA -0.963 54.395 55.300 0.096 0.000 0.910 57 M CB 2.322 34.939 32.600 0.028 0.000 1.659 57 M HN 0.012 nan 8.290 nan 0.000 0.445 58 V N 4.540 124.505 119.914 0.086 0.000 2.444 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.294 58 V C -0.379 175.752 176.094 0.062 0.000 1.022 58 V CA -0.752 61.597 62.300 0.081 0.000 0.850 58 V CB 1.899 33.743 31.823 0.036 0.000 0.992 58 V HN 0.780 nan 8.190 nan 0.000 0.426 59 E N 5.408 125.659 120.200 0.085 0.000 2.129 59 E HA 0.526 4.876 4.350 -0.000 0.000 0.283 59 E C -0.647 175.974 176.600 0.036 0.000 1.080 59 E CA 0.024 56.445 56.400 0.036 0.000 0.867 59 E CB 1.608 31.330 29.700 0.037 0.000 1.056 59 E HN 0.557 nan 8.360 nan 0.000 0.404 60 I N 2.455 123.034 120.570 0.016 0.000 2.680 60 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 60 I C -1.180 174.945 176.117 0.013 0.000 1.244 60 I CA -0.506 60.826 61.300 0.053 0.000 1.042 60 I CB 1.626 39.702 38.000 0.127 0.000 1.277 60 I HN 0.371 nan 8.210 nan 0.000 0.423 61 D N 5.853 126.286 120.400 0.055 0.000 2.686 61 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 61 D C 1.015 177.307 176.300 -0.013 0.000 1.160 61 D CA 1.758 55.781 54.000 0.039 0.000 0.645 61 D CB -1.022 39.834 40.800 0.094 0.000 1.039 61 D HN 1.240 nan 8.370 nan 0.000 0.423 62 G N -1.379 107.413 108.800 -0.012 0.000 2.189 62 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 62 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 62 G C 0.455 175.330 174.900 -0.041 0.000 0.975 62 G CA 0.847 45.934 45.100 -0.022 0.000 0.644 62 G HN 0.475 nan 8.290 nan 0.000 0.537 63 M N -0.101 119.455 119.600 -0.073 0.000 2.444 63 M HA 0.522 5.002 4.480 -0.000 0.000 0.319 63 M C -0.056 176.208 176.300 -0.059 0.000 1.183 63 M CA -0.602 54.645 55.300 -0.087 0.000 1.032 63 M CB 1.349 33.848 32.600 -0.168 0.000 1.569 63 M HN -0.187 nan 8.290 nan 0.000 0.468 64 K N 3.386 123.761 120.400 -0.041 0.000 2.423 64 K HA 0.469 4.789 4.320 -0.000 0.000 0.234 64 K C -1.057 175.526 176.600 -0.029 0.000 1.051 64 K CA -0.022 56.250 56.287 -0.026 0.000 1.021 64 K CB 0.124 32.635 32.500 0.018 0.000 1.474 64 K HN 0.687 nan 8.250 nan 0.000 0.474 65 L N 3.207 124.412 121.223 -0.030 0.000 2.281 65 L HA 0.268 4.608 4.340 -0.000 0.000 0.285 65 L C 0.522 177.404 176.870 0.020 0.000 1.074 65 L CA -0.767 54.060 54.840 -0.022 0.000 0.817 65 L CB 0.996 43.032 42.059 -0.039 0.000 1.168 65 L HN 0.213 nan 8.230 nan 0.000 0.434 66 V N 1.298 121.237 119.914 0.042 0.000 3.177 66 V HA 0.605 4.725 4.120 -0.000 0.000 0.319 66 V C -0.806 175.361 176.094 0.121 0.000 1.125 66 V CA -0.746 61.607 62.300 0.089 0.000 1.029 66 V CB 1.783 33.671 31.823 0.109 0.000 1.119 66 V HN 0.829 nan 8.190 nan 0.000 0.452 67 Q N 0.115 119.994 119.800 0.132 0.000 2.698 67 Q HA -0.146 4.194 4.340 -0.000 0.000 0.196 67 Q C 0.754 176.790 176.000 0.061 0.000 1.408 67 Q CA 0.939 56.804 55.803 0.104 0.000 0.519 67 Q CB -0.977 27.832 28.738 0.118 0.000 0.672 67 Q HN 1.162 nan 8.270 nan 0.000 0.319 68 E N 2.272 122.492 120.200 0.034 0.000 2.086 68 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 68 E C 1.636 178.237 176.600 0.002 0.000 1.012 68 E CA 2.056 58.454 56.400 -0.002 0.000 0.812 68 E CB -0.034 29.648 29.700 -0.031 0.000 0.743 68 E HN 0.506 nan 8.360 nan 0.000 0.453 69 R N 0.166 120.672 120.500 0.010 0.000 2.115 69 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 69 R C 2.387 178.717 176.300 0.051 0.000 1.111 69 R CA 0.977 57.085 56.100 0.014 0.000 0.976 69 R CB -0.261 30.050 30.300 0.018 0.000 0.870 69 R HN 0.199 nan 8.270 nan 0.000 0.445 70 A N 1.298 124.157 122.820 0.067 0.000 1.898 70 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 70 A C 2.114 179.764 177.584 0.111 0.000 1.181 70 A CA 1.092 53.184 52.037 0.091 0.000 0.620 70 A CB -0.424 18.628 19.000 0.085 0.000 0.819 70 A HN 0.148 nan 8.150 nan 0.000 0.442 71 I N -0.317 120.303 120.570 0.085 0.000 2.127 71 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 71 I C 2.432 178.618 176.117 0.115 0.000 1.075 71 I CA 1.399 62.757 61.300 0.096 0.000 1.334 71 I CB -0.354 37.674 38.000 0.046 0.000 1.040 71 I HN 0.289 nan 8.210 nan 0.000 0.405 72 L N 0.217 121.479 121.223 0.066 0.000 2.056 72 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 72 L C 2.307 179.196 176.870 0.031 0.000 1.078 72 L CA 1.108 55.977 54.840 0.048 0.000 0.749 72 L CB -0.695 41.373 42.059 0.015 0.000 0.901 72 L HN 0.303 nan 8.230 nan 0.000 0.433 73 N N -0.570 118.169 118.700 0.064 0.000 2.120 73 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 73 N C 1.700 177.322 175.510 0.186 0.000 1.024 73 N CA 1.338 54.463 53.050 0.124 0.000 0.852 73 N CB -0.456 38.177 38.487 0.242 0.000 1.003 73 N HN 0.313 nan 8.380 nan 0.000 0.424 74 Y N 1.423 121.767 120.300 0.075 0.000 2.133 74 Y HA 0.001 4.551 4.550 -0.000 0.000 0.287 74 Y C 2.183 178.099 175.900 0.027 0.000 1.134 74 Y CA 1.196 59.327 58.100 0.051 0.000 1.133 74 Y CB -0.484 37.993 38.460 0.028 0.000 0.987 74 Y HN -0.050 nan 8.280 nan 0.000 0.502 75 I N 0.224 120.801 120.570 0.011 0.000 2.208 75 I HA -0.376 3.793 4.170 -0.000 0.000 0.245 75 I C 2.653 178.768 176.117 -0.004 0.000 1.097 75 I CA 1.405 62.713 61.300 0.014 0.000 1.363 75 I CB -0.770 37.316 38.000 0.143 0.000 1.051 75 I HN 0.352 nan 8.210 nan 0.000 0.413 76 A N -0.147 122.656 122.820 -0.029 0.000 1.902 76 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 76 A C 2.485 180.079 177.584 0.017 0.000 1.181 76 A CA 2.210 54.218 52.037 -0.049 0.000 0.623 76 A CB -0.706 18.129 19.000 -0.274 0.000 0.818 76 A HN 0.385 nan 8.150 nan 0.000 0.443 77 S N -0.660 115.064 115.700 0.039 0.000 2.368 77 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 77 S C 2.012 176.488 174.600 -0.207 0.000 1.029 77 S CA 1.538 59.735 58.200 -0.005 0.000 0.988 77 S CB -0.224 62.972 63.200 -0.006 0.000 0.838 77 S HN 0.689 nan 8.310 nan 0.000 0.462 78 K N 0.094 120.220 120.400 -0.457 0.000 2.097 78 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 78 K C 0.500 176.713 176.600 -0.645 0.000 1.049 78 K CA 1.285 57.152 56.287 -0.700 0.000 0.933 78 K CB -0.113 31.701 32.500 -1.143 0.000 0.717 78 K HN 0.386 nan 8.250 nan 0.000 0.442 79 Y N 0.363 120.589 120.300 -0.124 0.000 2.658 79 Y HA 0.207 4.757 4.550 0.000 0.000 0.276 79 Y C -0.044 175.815 175.900 -0.068 0.000 1.167 79 Y CA -0.440 57.610 58.100 -0.084 0.000 1.230 79 Y CB -0.153 38.259 38.460 -0.081 0.000 1.144 79 Y HN 0.192 nan 8.280 nan 0.000 0.529 80 N N 0.550 119.260 118.700 0.017 0.000 2.758 80 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 80 N C -0.556 174.963 175.510 0.015 0.000 1.076 80 N CA 0.491 53.547 53.050 0.009 0.000 0.696 80 N CB -1.232 37.254 38.487 -0.002 0.000 0.979 80 N HN 0.496 nan 8.380 nan 0.000 0.550 81 L N -0.480 120.761 121.223 0.030 0.000 2.965 81 L HA 0.236 4.576 4.340 -0.000 0.000 0.254 81 L C 0.163 177.055 176.870 0.037 0.000 1.220 81 L CA -0.165 54.673 54.840 -0.004 0.000 1.023 81 L CB 0.153 42.188 42.059 -0.041 0.000 1.355 81 L HN 0.218 nan 8.230 nan 0.000 0.545 82 Y N 0.867 121.139 120.300 -0.046 0.000 2.713 82 Y HA 0.485 5.035 4.550 0.000 0.000 0.269 82 Y C 1.003 176.878 175.900 -0.041 0.000 1.106 82 Y CA -0.583 57.494 58.100 -0.037 0.000 1.174 82 Y CB 0.101 38.541 38.460 -0.035 0.000 1.186 82 Y HN 0.201 nan 8.280 nan 0.000 0.555 83 G N 1.742 110.614 108.800 0.120 0.000 2.750 83 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.228 83 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.228 83 G C 0.699 175.595 174.900 -0.006 0.000 1.367 83 G CA 0.120 45.243 45.100 0.037 0.000 0.871 83 G HN 0.443 nan 8.290 nan 0.000 0.560 84 K N -0.443 119.940 120.400 -0.027 0.000 2.402 84 K HA 0.435 4.755 4.320 -0.000 0.000 0.203 84 K C 0.199 176.769 176.600 -0.050 0.000 1.077 84 K CA 0.944 57.209 56.287 -0.037 0.000 1.051 84 K CB 0.714 33.196 32.500 -0.030 0.000 0.907 84 K HN 0.856 nan 8.250 nan 0.000 0.554 85 D N -0.749 119.614 120.400 -0.060 0.000 2.677 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.298 85 D C 0.569 176.815 176.300 -0.090 0.000 1.250 85 D CA -0.856 53.103 54.000 -0.068 0.000 0.888 85 D CB 0.366 41.137 40.800 -0.049 0.000 1.397 85 D HN -0.080 nan 8.370 nan 0.000 0.461 86 I N 0.024 120.542 120.570 -0.086 0.000 2.194 86 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 86 I C 1.697 177.767 176.117 -0.079 0.000 1.093 86 I CA 1.411 62.655 61.300 -0.093 0.000 1.355 86 I CB 0.014 37.972 38.000 -0.069 0.000 1.046 86 I HN 0.342 nan 8.210 nan 0.000 0.413 87 K N 0.160 120.525 120.400 -0.059 0.000 2.103 87 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 87 K C 1.958 178.524 176.600 -0.057 0.000 1.052 87 K CA 1.301 57.558 56.287 -0.049 0.000 0.945 87 K CB -0.093 32.387 32.500 -0.034 0.000 0.722 87 K HN 0.461 nan 8.250 nan 0.000 0.443 88 E N 0.582 120.748 120.200 -0.056 0.000 2.106 88 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 88 E C 2.056 178.625 176.600 -0.051 0.000 0.984 88 E CA 0.755 57.125 56.400 -0.050 0.000 0.806 88 E CB 0.096 29.777 29.700 -0.032 0.000 0.750 88 E HN 0.206 nan 8.360 nan 0.000 0.458 89 R N 0.422 120.876 120.500 -0.077 0.000 2.096 89 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 89 R C 2.367 178.646 176.300 -0.036 0.000 1.127 89 R CA 1.014 57.063 56.100 -0.086 0.000 0.968 89 R CB -0.320 29.794 30.300 -0.309 0.000 0.861 89 R HN 0.097 nan 8.270 nan 0.000 0.440 90 A N 1.467 124.247 122.820 -0.067 0.000 1.883 90 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 90 A C 2.225 179.739 177.584 -0.116 0.000 1.186 90 A CA 1.236 53.238 52.037 -0.059 0.000 0.624 90 A CB -0.549 18.421 19.000 -0.050 0.000 0.822 90 A HN 0.169 nan 8.150 nan 0.000 0.444 91 L N -0.769 120.335 121.223 -0.198 0.000 2.027 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 91 L C 2.532 178.956 176.870 -0.744 0.000 1.074 91 L CA 1.348 55.891 54.840 -0.494 0.000 0.745 91 L CB -0.582 41.218 42.059 -0.433 0.000 0.898 91 L HN 0.360 nan 8.230 nan 0.000 0.433 92 I N 0.008 120.380 120.570 -0.330 0.000 2.151 92 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 92 I C 2.148 178.274 176.117 0.014 0.000 1.080 92 I CA 1.407 62.647 61.300 -0.101 0.000 1.339 92 I CB -0.393 37.678 38.000 0.119 0.000 1.039 92 I HN 0.301 nan 8.210 nan 0.000 0.409 93 D N 0.170 120.605 120.400 0.059 0.000 2.144 93 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 93 D C 2.101 178.459 176.300 0.097 0.000 0.978 93 D CA 1.140 55.209 54.000 0.115 0.000 0.833 93 D CB -0.177 40.694 40.800 0.118 0.000 0.961 93 D HN 0.310 nan 8.370 nan 0.000 0.470 94 M N -0.344 119.278 119.600 0.038 0.000 2.086 94 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 94 M C 1.819 178.301 176.300 0.304 0.000 1.067 94 M CA 1.419 56.790 55.300 0.118 0.000 1.116 94 M CB -0.064 32.576 32.600 0.067 0.000 1.348 94 M HN -0.029 nan 8.290 nan 0.000 0.407 95 Y N 0.812 121.240 120.300 0.214 0.000 2.145 95 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 95 Y C 2.407 178.507 175.900 0.333 0.000 1.145 95 Y CA 1.502 59.822 58.100 0.367 0.000 1.148 95 Y CB -1.501 37.196 38.460 0.396 0.000 0.981 95 Y HN 0.469 nan 8.280 nan 0.000 0.507 96 I N -2.394 118.391 120.570 0.358 0.000 2.761 96 I HA -0.062 4.108 4.170 -0.000 0.000 0.261 96 I C 1.768 177.970 176.117 0.141 0.000 1.198 96 I CA 1.323 62.755 61.300 0.221 0.000 1.482 96 I CB -0.281 37.836 38.000 0.196 0.000 1.100 96 I HN -0.039 nan 8.210 nan 0.000 0.445 97 E N 2.023 122.319 120.200 0.159 0.000 2.107 97 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 97 E C 2.309 178.995 176.600 0.144 0.000 0.982 97 E CA 1.305 57.775 56.400 0.116 0.000 0.809 97 E CB -0.330 29.434 29.700 0.107 0.000 0.756 97 E HN 0.676 nan 8.360 nan 0.000 0.459 98 G N 1.436 110.383 108.800 0.244 0.000 2.421 98 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 98 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 98 G C 1.767 176.761 174.900 0.157 0.000 1.171 98 G CA 0.593 45.883 45.100 0.316 0.000 0.775 98 G HN 0.191 nan 8.290 nan 0.000 0.543 99 I N 1.430 122.116 120.570 0.193 0.000 2.208 99 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 99 I C 3.266 179.336 176.117 -0.079 0.000 1.097 99 I CA 1.082 62.384 61.300 0.003 0.000 1.363 99 I CB -0.153 37.824 38.000 -0.038 0.000 1.051 99 I HN 0.251 nan 8.210 nan 0.000 0.413 100 A N 0.184 122.976 122.820 -0.046 0.000 1.930 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 100 A C 1.926 179.468 177.584 -0.069 0.000 1.175 100 A CA 1.879 53.875 52.037 -0.068 0.000 0.627 100 A CB -0.503 18.464 19.000 -0.056 0.000 0.815 100 A HN 0.329 nan 8.150 nan 0.000 0.443 101 D N -0.390 119.973 120.400 -0.061 0.000 2.097 101 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 101 D C 1.848 178.050 176.300 -0.162 0.000 0.989 101 D CA 1.243 55.208 54.000 -0.059 0.000 0.827 101 D CB -0.406 40.415 40.800 0.035 0.000 0.966 101 D HN 0.338 nan 8.370 nan 0.000 0.456 102 L N 0.926 121.914 121.223 -0.391 0.000 2.017 102 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 102 L C 2.203 178.958 176.870 -0.192 0.000 1.073 102 L CA 2.137 56.714 54.840 -0.437 0.000 0.745 102 L CB -1.095 40.520 42.059 -0.740 0.000 0.894 102 L HN 0.072 nan 8.230 nan 0.000 0.432 103 G N -1.184 107.532 108.800 -0.140 0.000 2.442 103 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 103 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 103 G C 1.508 176.376 174.900 -0.054 0.000 1.141 103 G CA 0.985 46.051 45.100 -0.058 0.000 0.763 103 G HN 0.490 nan 8.290 nan 0.000 0.554 104 E N 0.116 120.281 120.200 -0.059 0.000 2.106 104 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 104 E C 2.577 179.157 176.600 -0.035 0.000 0.984 104 E CA 0.901 57.278 56.400 -0.039 0.000 0.806 104 E CB -0.275 29.408 29.700 -0.029 0.000 0.750 104 E HN 0.494 nan 8.360 nan 0.000 0.458 105 M N -0.384 119.192 119.600 -0.041 0.000 2.080 105 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 105 M C 2.123 178.404 176.300 -0.031 0.000 1.068 105 M CA 1.478 56.761 55.300 -0.029 0.000 1.109 105 M CB -0.288 32.296 32.600 -0.027 0.000 1.342 105 M HN 0.158 nan 8.290 nan 0.000 0.405 106 I N -0.263 120.283 120.570 -0.040 0.000 2.252 106 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 106 I C 2.352 178.435 176.117 -0.056 0.000 1.102 106 I CA 0.705 61.981 61.300 -0.039 0.000 1.385 106 I CB -0.401 37.584 38.000 -0.024 0.000 1.064 106 I HN 0.233 nan 8.210 nan 0.000 0.414 107 L N 0.661 121.846 121.223 -0.064 0.000 2.043 107 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 107 L C 2.094 178.938 176.870 -0.042 0.000 1.075 107 L CA 2.025 56.825 54.840 -0.067 0.000 0.752 107 L CB -0.310 41.720 42.059 -0.048 0.000 0.891 107 L HN 0.176 nan 8.230 nan 0.000 0.432 108 L N -1.899 119.306 121.223 -0.030 0.000 2.529 108 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 108 L C 2.136 178.994 176.870 -0.020 0.000 1.113 108 L CA -0.187 54.641 54.840 -0.020 0.000 0.861 108 L CB -0.306 41.746 42.059 -0.013 0.000 1.012 108 L HN 0.248 nan 8.230 nan 0.000 0.461 109 L N 1.450 122.659 121.223 -0.023 0.000 2.051 109 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 109 L C -0.397 176.463 176.870 -0.018 0.000 1.076 109 L CA 2.304 57.133 54.840 -0.018 0.000 0.758 109 L CB -1.216 40.832 42.059 -0.018 0.000 0.890 109 L HN 0.140 nan 8.230 nan 0.000 0.433 110 P HA -0.115 nan 4.420 nan 0.000 0.216 110 P C 1.428 178.716 177.300 -0.020 0.000 1.153 110 P CA 1.798 64.885 63.100 -0.022 0.000 0.848 110 P CB -0.233 31.451 31.700 -0.028 0.000 0.787 111 V N -3.938 115.964 119.914 -0.021 0.000 3.563 111 V HA 0.140 4.260 4.120 -0.000 0.000 0.299 111 V C 0.863 176.949 176.094 -0.015 0.000 1.290 111 V CA -0.870 61.418 62.300 -0.020 0.000 1.201 111 V CB -1.918 29.892 31.823 -0.022 0.000 1.045 111 V HN 0.047 nan 8.190 nan 0.000 0.425 112 C N 2.389 121.681 119.300 -0.013 0.000 2.689 112 C HA 0.451 4.911 4.460 -0.000 0.000 0.409 112 C C -1.730 173.255 174.990 -0.009 0.000 1.293 112 C CA -0.869 58.144 59.018 -0.009 0.000 2.136 112 C CB 0.399 28.134 27.740 -0.008 0.000 2.719 112 C HN 0.525 nan 8.230 nan 0.000 0.644 113 P HA 0.234 nan 4.420 nan 0.000 0.271 113 P C -2.111 175.185 177.300 -0.006 0.000 1.216 113 P CA -0.920 62.176 63.100 -0.006 0.000 0.771 113 P CB 0.161 31.858 31.700 -0.005 0.000 0.864 114 P HA -0.190 nan 4.420 nan 0.000 0.218 114 P C 0.596 177.894 177.300 -0.003 0.000 1.146 114 P CA 1.456 64.553 63.100 -0.005 0.000 0.813 114 P CB -0.005 31.692 31.700 -0.005 0.000 0.778 115 E N -0.856 119.342 120.200 -0.003 0.000 2.385 115 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 115 E C 1.619 178.218 176.600 -0.002 0.000 1.013 115 E CA 0.480 56.879 56.400 -0.002 0.000 0.866 115 E CB -0.462 29.236 29.700 -0.002 0.000 0.832 115 E HN 0.338 nan 8.360 nan 0.000 0.500 116 E N 0.742 120.941 120.200 -0.002 0.000 2.340 116 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 116 E C 1.654 178.253 176.600 -0.001 0.000 0.996 116 E CA 0.030 56.429 56.400 -0.001 0.000 0.869 116 E CB 0.189 29.888 29.700 -0.002 0.000 0.835 116 E HN 0.032 nan 8.360 nan 0.000 0.493 117 K N 1.234 121.633 120.400 -0.002 0.000 2.148 117 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 117 K C 0.810 177.409 176.600 -0.002 0.000 1.050 117 K CA 1.144 57.430 56.287 -0.003 0.000 0.942 117 K CB 0.201 32.698 32.500 -0.004 0.000 0.724 117 K HN 0.009 nan 8.250 nan 0.000 0.446 118 D N 0.012 120.412 120.400 -0.001 0.000 2.194 118 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 118 D C 1.579 177.880 176.300 0.001 0.000 0.964 118 D CA 0.897 54.897 54.000 0.001 0.000 0.846 118 D CB 0.098 40.898 40.800 0.001 0.000 0.962 118 D HN 0.241 nan 8.370 nan 0.000 0.490 119 A N 0.490 123.310 122.820 0.001 0.000 1.930 119 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 119 A C 2.049 179.634 177.584 0.002 0.000 1.176 119 A CA 1.337 53.375 52.037 0.002 0.000 0.632 119 A CB -0.286 18.715 19.000 0.002 0.000 0.819 119 A HN 0.113 nan 8.150 nan 0.000 0.445 120 K N -0.555 119.845 120.400 0.001 0.000 2.057 120 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 120 K C 1.828 178.428 176.600 0.000 0.000 1.050 120 K CA 1.274 57.562 56.287 0.001 0.000 0.935 120 K CB -0.313 32.187 32.500 -0.001 0.000 0.715 120 K HN 0.301 nan 8.250 nan 0.000 0.439 121 L N 0.981 122.204 121.223 -0.001 0.000 1.989 121 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 121 L C 2.165 179.035 176.870 -0.001 0.000 1.071 121 L CA 2.326 57.165 54.840 -0.002 0.000 0.749 121 L CB -1.053 41.006 42.059 0.000 0.000 0.890 121 L HN 0.243 nan 8.230 nan 0.000 0.431 122 A N -0.704 122.117 122.820 0.001 0.000 1.908 122 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 122 A C 2.287 179.872 177.584 0.002 0.000 1.181 122 A CA 1.998 54.036 52.037 0.002 0.000 0.627 122 A CB -1.059 17.943 19.000 0.003 0.000 0.818 122 A HN 0.559 nan 8.150 nan 0.000 0.445 123 L N -0.255 120.971 121.223 0.004 0.000 2.093 123 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 123 L C 2.168 179.045 176.870 0.011 0.000 1.085 123 L CA 1.580 56.425 54.840 0.008 0.000 0.755 123 L CB -0.325 41.741 42.059 0.011 0.000 0.904 123 L HN 0.417 nan 8.230 nan 0.000 0.435 124 I N -0.353 120.220 120.570 0.006 0.000 2.208 124 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 124 I C 2.409 178.514 176.117 -0.019 0.000 1.097 124 I CA 1.531 62.831 61.300 -0.000 0.000 1.363 124 I CB -0.421 37.571 38.000 -0.013 0.000 1.051 124 I HN 0.262 nan 8.210 nan 0.000 0.413 125 K N 0.122 120.509 120.400 -0.021 0.000 2.097 125 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 125 K C 2.114 178.699 176.600 -0.025 0.000 1.050 125 K CA 0.965 57.232 56.287 -0.033 0.000 0.938 125 K CB -0.144 32.348 32.500 -0.013 0.000 0.718 125 K HN 0.276 nan 8.250 nan 0.000 0.442 126 E N 1.659 121.855 120.200 -0.007 0.000 2.107 126 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 126 E C 1.579 178.177 176.600 -0.004 0.000 0.982 126 E CA 1.221 57.622 56.400 0.001 0.000 0.809 126 E CB 0.234 29.936 29.700 0.003 0.000 0.756 126 E HN 0.203 nan 8.360 nan 0.000 0.459 127 K N 0.157 120.562 120.400 0.008 0.000 2.097 127 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 127 K C 2.318 178.942 176.600 0.040 0.000 1.050 127 K CA 0.879 57.185 56.287 0.032 0.000 0.938 127 K CB -0.007 32.577 32.500 0.141 0.000 0.718 127 K HN 0.152 nan 8.250 nan 0.000 0.442 128 I N 1.292 121.838 120.570 -0.040 0.000 2.142 128 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 128 I C 2.285 178.231 176.117 -0.285 0.000 1.078 128 I CA 1.355 62.478 61.300 -0.296 0.000 1.343 128 I CB -0.141 37.557 38.000 -0.503 0.000 1.046 128 I HN 0.110 nan 8.210 nan 0.000 0.405 129 K N 0.368 120.717 120.400 -0.084 0.000 2.097 129 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 129 K C 1.465 178.166 176.600 0.168 0.000 1.050 129 K CA 1.086 57.454 56.287 0.134 0.000 0.938 129 K CB -0.102 32.479 32.500 0.134 0.000 0.718 129 K HN 0.370 nan 8.250 nan 0.000 0.442 130 N N -0.258 118.472 118.700 0.050 0.000 2.294 130 N HA -0.012 4.728 4.740 -0.000 0.000 0.186 130 N C 1.526 177.008 175.510 -0.046 0.000 1.107 130 N CA 0.409 53.475 53.050 0.028 0.000 0.884 130 N CB 0.736 39.224 38.487 0.002 0.000 1.030 130 N HN 0.184 nan 8.380 nan 0.000 0.482 131 R N -0.975 119.447 120.500 -0.131 0.000 2.306 131 R HA 0.153 4.493 4.340 -0.000 0.000 0.183 131 R C 1.170 177.252 176.300 -0.362 0.000 0.937 131 R CA 0.196 56.106 56.100 -0.317 0.000 1.118 131 R CB -0.056 29.925 30.300 -0.530 0.000 1.224 131 R HN -0.086 nan 8.270 nan 0.000 0.597 132 Y N -0.344 119.932 120.300 -0.039 0.000 2.230 132 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 132 Y C 1.949 177.935 175.900 0.143 0.000 1.120 132 Y CA 0.901 59.023 58.100 0.037 0.000 1.129 132 Y CB -0.249 38.277 38.460 0.111 0.000 1.040 132 Y HN 0.003 nan 8.280 nan 0.000 0.519 133 F N 0.076 119.967 119.950 -0.097 0.000 2.146 133 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 133 F C -0.562 174.945 175.800 -0.489 0.000 1.096 133 F CA 0.315 58.010 58.000 -0.508 0.000 1.275 133 F CB -2.264 35.968 39.000 -1.281 0.000 1.008 133 F HN 0.050 nan 8.300 nan 0.000 0.480 134 P HA -0.157 nan 4.420 nan 0.000 0.215 134 P C 1.659 178.946 177.300 -0.023 0.000 1.153 134 P CA 2.321 65.490 63.100 0.115 0.000 0.853 134 P CB -0.137 31.639 31.700 0.126 0.000 0.788 135 A N -1.378 121.352 122.820 -0.150 0.000 1.908 135 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 135 A C 1.901 179.226 177.584 -0.432 0.000 1.181 135 A CA 1.666 53.506 52.037 -0.327 0.000 0.627 135 A CB -1.777 16.927 19.000 -0.493 0.000 0.818 135 A HN 0.089 nan 8.150 nan 0.000 0.445 136 F N -0.492 119.398 119.950 -0.099 0.000 2.234 136 F HA 0.026 4.553 4.527 -0.000 0.000 0.296 136 F C 2.266 177.969 175.800 -0.162 0.000 1.089 136 F CA 1.281 59.175 58.000 -0.176 0.000 1.343 136 F CB -0.590 38.306 39.000 -0.173 0.000 1.040 136 F HN 0.292 nan 8.300 nan 0.000 0.498 137 E N 1.050 121.270 120.200 0.034 0.000 2.085 137 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 137 E C 2.203 178.799 176.600 -0.006 0.000 0.994 137 E CA 1.623 58.048 56.400 0.041 0.000 0.801 137 E CB -0.197 29.621 29.700 0.196 0.000 0.743 137 E HN 0.293 nan 8.360 nan 0.000 0.453 138 K N -0.382 120.002 120.400 -0.026 0.000 2.057 138 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 138 K C 1.971 178.526 176.600 -0.075 0.000 1.049 138 K CA 1.432 57.693 56.287 -0.044 0.000 0.931 138 K CB -0.069 32.401 32.500 -0.049 0.000 0.714 138 K HN 0.077 nan 8.250 nan 0.000 0.440 139 V N 1.855 121.706 119.914 -0.105 0.000 2.295 139 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 139 V C 2.350 178.314 176.094 -0.217 0.000 1.049 139 V CA 1.680 63.925 62.300 -0.091 0.000 1.024 139 V CB -0.360 31.360 31.823 -0.172 0.000 0.648 139 V HN 0.336 nan 8.190 nan 0.000 0.447 140 L N -0.349 120.743 121.223 -0.217 0.000 2.083 140 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 140 L C 2.562 179.219 176.870 -0.356 0.000 1.083 140 L CA 1.752 56.386 54.840 -0.342 0.000 0.752 140 L CB -0.566 41.400 42.059 -0.155 0.000 0.899 140 L HN 0.306 nan 8.230 nan 0.000 0.433 141 K N 0.085 120.369 120.400 -0.193 0.000 2.148 141 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 141 K C 2.367 178.893 176.600 -0.122 0.000 1.050 141 K CA 1.383 57.594 56.287 -0.127 0.000 0.942 141 K CB 0.066 32.531 32.500 -0.059 0.000 0.724 141 K HN 0.347 nan 8.250 nan 0.000 0.446 142 S N 0.148 115.770 115.700 -0.131 0.000 2.383 142 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 142 S C 1.730 176.354 174.600 0.039 0.000 1.026 142 S CA 1.438 59.625 58.200 -0.022 0.000 0.981 142 S CB -0.520 62.708 63.200 0.046 0.000 0.818 142 S HN 0.700 nan 8.310 nan 0.000 0.472 143 H N -1.792 117.300 119.070 0.036 0.000 2.874 143 H HA 0.576 5.132 4.556 -0.000 0.000 0.264 143 H C 1.510 176.855 175.328 0.028 0.000 1.007 143 H CA 0.041 56.112 56.048 0.039 0.000 1.207 143 H CB -0.416 29.380 29.762 0.057 0.000 1.487 143 H HN 0.441 nan 8.280 nan 0.000 0.505 144 G N 0.475 109.223 108.800 -0.087 0.000 2.180 144 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 144 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 144 G C 0.043 174.983 174.900 0.067 0.000 0.989 144 G CA 0.654 45.740 45.100 -0.023 0.000 0.692 144 G HN 0.603 nan 8.290 nan 0.000 0.526 145 Q N -0.830 119.132 119.800 0.270 0.000 2.199 145 Q HA 0.435 4.775 4.340 -0.000 0.000 0.232 145 Q C 0.557 176.615 176.000 0.097 0.000 0.969 145 Q CA -0.661 55.283 55.803 0.236 0.000 0.925 145 Q CB 0.670 29.596 28.738 0.312 0.000 1.198 145 Q HN 0.098 nan 8.270 nan 0.000 0.494 146 D N -0.501 119.861 120.400 -0.063 0.000 2.312 146 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 146 D C -0.469 175.494 176.300 -0.562 0.000 0.964 146 D CA 1.230 55.014 54.000 -0.360 0.000 0.877 146 D CB 0.205 40.643 40.800 -0.603 0.000 0.924 146 D HN 0.277 nan 8.370 nan 0.000 0.515 147 Y N -0.830 119.544 120.300 0.124 0.000 2.562 147 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 147 Y C 1.272 177.298 175.900 0.210 0.000 1.025 147 Y CA -0.902 57.267 58.100 0.115 0.000 1.082 147 Y CB 1.245 39.742 38.460 0.062 0.000 1.264 147 Y HN -0.364 nan 8.280 nan 0.000 0.478 148 L N 0.645 122.077 121.223 0.348 0.000 2.046 148 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 148 L C -0.225 176.863 176.870 0.363 0.000 1.077 148 L CA 1.096 56.168 54.840 0.386 0.000 0.747 148 L CB -0.144 42.120 42.059 0.342 0.000 0.896 148 L HN 0.329 nan 8.230 nan 0.000 0.432 149 V N -1.213 118.835 119.914 0.224 0.000 2.686 149 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 149 V C 0.644 176.754 176.094 0.027 0.000 1.065 149 V CA -0.252 62.113 62.300 0.109 0.000 0.894 149 V CB 1.344 33.239 31.823 0.121 0.000 1.004 149 V HN 0.350 nan 8.190 nan 0.000 0.424 150 G N 3.573 112.352 108.800 -0.035 0.000 2.166 150 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 150 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 150 G C 0.603 175.494 174.900 -0.015 0.000 0.986 150 G CA 0.870 45.951 45.100 -0.031 0.000 0.683 150 G HN 1.376 nan 8.290 nan 0.000 0.527 151 N N -1.411 117.299 118.700 0.017 0.000 2.708 151 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 151 N C 0.053 175.634 175.510 0.118 0.000 1.097 151 N CA 1.810 54.936 53.050 0.127 0.000 0.710 151 N CB -0.495 38.037 38.487 0.075 0.000 1.032 151 N HN 0.982 nan 8.380 nan 0.000 0.551 152 K N 0.650 121.014 120.400 -0.059 0.000 2.525 152 K HA 0.321 4.641 4.320 -0.000 0.000 0.254 152 K C -0.639 175.588 176.600 -0.622 0.000 0.934 152 K CA -0.769 55.287 56.287 -0.384 0.000 0.802 152 K CB 1.099 33.490 32.500 -0.181 0.000 1.295 152 K HN 0.084 nan 8.250 nan 0.000 0.433 153 L N 3.449 124.025 121.223 -1.078 0.000 2.640 153 L HA 0.060 4.400 4.340 -0.000 0.000 0.280 153 L C -0.599 176.133 176.870 -0.229 0.000 1.229 153 L CA 1.406 55.886 54.840 -0.600 0.000 0.919 153 L CB 0.124 41.942 42.059 -0.402 0.000 1.168 153 L HN 0.770 nan 8.230 nan 0.000 0.496 154 S N 4.155 119.798 115.700 -0.096 0.000 2.697 154 S HA 0.563 5.033 4.470 -0.000 0.000 0.289 154 S C 0.832 175.367 174.600 -0.109 0.000 1.149 154 S CA -0.399 57.761 58.200 -0.066 0.000 0.850 154 S CB 1.276 64.473 63.200 -0.005 0.000 1.151 154 S HN 0.770 nan 8.310 nan 0.000 0.491 155 R N 0.144 120.535 120.500 -0.182 0.000 2.159 155 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 155 R C 1.916 177.966 176.300 -0.416 0.000 1.131 155 R CA 1.554 57.408 56.100 -0.410 0.000 0.982 155 R CB -1.141 28.880 30.300 -0.464 0.000 0.868 155 R HN 0.644 nan 8.270 nan 0.000 0.453 156 A N 2.060 124.810 122.820 -0.117 0.000 1.898 156 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 156 A C 1.638 179.208 177.584 -0.024 0.000 1.181 156 A CA 1.607 53.659 52.037 0.025 0.000 0.620 156 A CB -0.337 18.791 19.000 0.213 0.000 0.819 156 A HN 0.394 nan 8.150 nan 0.000 0.442 157 D N 0.301 120.700 120.400 -0.001 0.000 2.117 157 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 157 D C 1.920 178.192 176.300 -0.046 0.000 0.987 157 D CA 1.210 55.218 54.000 0.013 0.000 0.829 157 D CB -0.284 40.595 40.800 0.132 0.000 0.961 157 D HN 0.340 nan 8.370 nan 0.000 0.460 158 I N 1.432 121.944 120.570 -0.096 0.000 2.179 158 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 158 I C 2.357 178.372 176.117 -0.170 0.000 1.088 158 I CA 1.368 62.612 61.300 -0.095 0.000 1.357 158 I CB -1.451 36.477 38.000 -0.120 0.000 1.051 158 I HN 0.090 nan 8.210 nan 0.000 0.409 159 H N 0.286 119.265 119.070 -0.152 0.000 2.353 159 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 159 H C 2.135 177.284 175.328 -0.298 0.000 1.090 159 H CA 1.127 57.041 56.048 -0.224 0.000 1.327 159 H CB -0.604 29.071 29.762 -0.144 0.000 1.383 159 H HN 0.178 nan 8.280 nan 0.000 0.508 160 L N 0.408 121.533 121.223 -0.164 0.000 1.994 160 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 160 L C 2.412 179.109 176.870 -0.288 0.000 1.071 160 L CA 1.188 55.847 54.840 -0.302 0.000 0.745 160 L CB -0.763 41.049 42.059 -0.411 0.000 0.892 160 L HN -0.006 nan 8.230 nan 0.000 0.431 161 V N -0.118 119.657 119.914 -0.231 0.000 2.407 161 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 161 V C 2.583 178.492 176.094 -0.308 0.000 1.055 161 V CA 1.876 64.074 62.300 -0.170 0.000 1.049 161 V CB -0.686 31.144 31.823 0.011 0.000 0.662 161 V HN 0.613 nan 8.190 nan 0.000 0.455 162 E N 0.034 119.791 120.200 -0.738 0.000 2.049 162 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 162 E C 2.215 178.260 176.600 -0.926 0.000 1.007 162 E CA 1.906 57.518 56.400 -1.313 0.000 0.809 162 E CB -0.183 28.567 29.700 -1.584 0.000 0.749 162 E HN 0.441 nan 8.360 nan 0.000 0.450 163 L N 1.088 121.986 121.223 -0.543 0.000 2.083 163 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 163 L C 2.240 179.011 176.870 -0.166 0.000 1.083 163 L CA 1.461 56.132 54.840 -0.283 0.000 0.752 163 L CB -0.432 41.549 42.059 -0.130 0.000 0.899 163 L HN 0.239 nan 8.230 nan 0.000 0.433 164 L N -1.905 119.210 121.223 -0.179 0.000 2.042 164 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 164 L C 2.485 179.270 176.870 -0.141 0.000 1.076 164 L CA 1.554 56.317 54.840 -0.128 0.000 0.749 164 L CB -0.883 41.030 42.059 -0.243 0.000 0.893 164 L HN 0.266 nan 8.230 nan 0.000 0.432 165 Y N -1.214 118.961 120.300 -0.209 0.000 2.181 165 Y HA -0.279 4.270 4.550 -0.000 0.000 0.288 165 Y C 2.548 178.444 175.900 -0.007 0.000 1.146 165 Y CA 1.558 59.590 58.100 -0.113 0.000 1.164 165 Y CB -0.492 37.913 38.460 -0.092 0.000 0.982 165 Y HN 0.066 nan 8.280 nan 0.000 0.515 166 Y N -1.417 118.975 120.300 0.154 0.000 2.181 166 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 166 Y C 2.514 178.455 175.900 0.068 0.000 1.146 166 Y CA 0.467 58.622 58.100 0.092 0.000 1.164 166 Y CB -1.385 37.098 38.460 0.037 0.000 0.982 166 Y HN -0.097 nan 8.280 nan 0.000 0.515 167 V N 0.082 120.121 119.914 0.208 0.000 2.343 167 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 167 V C 2.362 178.534 176.094 0.129 0.000 1.051 167 V CA 2.095 64.483 62.300 0.146 0.000 1.036 167 V CB -0.572 31.362 31.823 0.185 0.000 0.654 167 V HN 0.268 nan 8.190 nan 0.000 0.451 168 E N 0.648 120.916 120.200 0.112 0.000 2.085 168 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 168 E C 2.102 178.766 176.600 0.106 0.000 0.994 168 E CA 1.858 58.308 56.400 0.083 0.000 0.801 168 E CB -0.218 29.491 29.700 0.014 0.000 0.743 168 E HN 0.690 nan 8.360 nan 0.000 0.453 169 E N -0.327 119.962 120.200 0.149 0.000 2.085 169 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 169 E C 2.051 178.709 176.600 0.096 0.000 0.994 169 E CA 1.137 57.619 56.400 0.137 0.000 0.801 169 E CB -0.178 29.629 29.700 0.179 0.000 0.743 169 E HN 0.228 nan 8.360 nan 0.000 0.453 170 L N 0.666 121.945 121.223 0.093 0.000 2.027 170 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 170 L C 0.181 177.081 176.870 0.051 0.000 1.074 170 L CA 1.489 56.366 54.840 0.061 0.000 0.745 170 L CB 0.475 42.565 42.059 0.051 0.000 0.898 170 L HN -0.057 nan 8.230 nan 0.000 0.433 171 D N -2.179 118.257 120.400 0.059 0.000 2.419 171 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 171 D C 0.569 176.910 176.300 0.069 0.000 1.349 171 D CA 0.621 54.653 54.000 0.054 0.000 0.964 171 D CB 1.126 41.951 40.800 0.042 0.000 1.463 171 D HN 0.162 nan 8.370 nan 0.000 0.573 172 S N 1.224 116.961 115.700 0.062 0.000 2.507 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 172 S C 1.708 176.352 174.600 0.073 0.000 0.988 172 S CA 1.107 59.344 58.200 0.063 0.000 0.944 172 S CB -0.144 63.085 63.200 0.048 0.000 0.762 172 S HN 0.374 nan 8.310 nan 0.000 0.526 173 S N 1.390 117.134 115.700 0.073 0.000 2.496 173 S HA 0.202 4.672 4.470 -0.000 0.000 0.224 173 S C 1.673 176.349 174.600 0.127 0.000 0.996 173 S CA 0.027 58.275 58.200 0.079 0.000 0.927 173 S CB -0.687 62.547 63.200 0.056 0.000 0.774 173 S HN 0.523 nan 8.310 nan 0.000 0.524 174 L N 0.621 121.939 121.223 0.157 0.000 2.093 174 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 174 L C 2.472 179.628 176.870 0.476 0.000 1.085 174 L CA 1.202 56.178 54.840 0.227 0.000 0.755 174 L CB -0.381 41.750 42.059 0.120 0.000 0.904 174 L HN 0.355 nan 8.230 nan 0.000 0.435 175 I N -0.217 120.629 120.570 0.458 0.000 3.291 175 I HA -0.201 3.969 4.170 -0.000 0.000 0.279 175 I C 2.438 178.760 176.117 0.341 0.000 1.294 175 I CA 0.646 62.228 61.300 0.471 0.000 1.428 175 I CB 0.098 38.209 38.000 0.185 0.000 1.070 175 I HN 0.330 nan 8.210 nan 0.000 0.478 176 S N 0.045 115.870 115.700 0.208 0.000 2.400 176 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 176 S C 1.856 176.442 174.600 -0.023 0.000 1.025 176 S CA 1.343 59.585 58.200 0.071 0.000 0.993 176 S CB -0.721 62.504 63.200 0.041 0.000 0.808 176 S HN 0.596 nan 8.310 nan 0.000 0.478 177 S N -0.019 115.590 115.700 -0.151 0.000 2.634 177 S HA 0.352 4.822 4.470 -0.000 0.000 0.221 177 S C -0.248 173.946 174.600 -0.678 0.000 0.952 177 S CA -0.824 57.114 58.200 -0.437 0.000 0.930 177 S CB -0.738 62.137 63.200 -0.542 0.000 0.780 177 S HN 0.412 nan 8.310 nan 0.000 0.498 178 F N 2.088 122.042 119.950 0.006 0.000 2.449 178 F HA 0.445 4.972 4.527 -0.000 0.000 0.344 178 F C -1.893 173.861 175.800 -0.076 0.000 1.180 178 F CA -2.412 55.565 58.000 -0.038 0.000 1.209 178 F CB 1.456 40.416 39.000 -0.068 0.000 1.440 178 F HN 0.006 nan 8.300 nan 0.000 0.526 179 P HA -0.138 nan 4.420 nan 0.000 0.218 179 P C 1.613 178.906 177.300 -0.012 0.000 1.149 179 P CA 1.363 64.461 63.100 -0.002 0.000 0.817 179 P CB 0.559 32.245 31.700 -0.023 0.000 0.785 180 L N -1.368 119.852 121.223 -0.004 0.000 2.156 180 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 180 L C 2.769 179.599 176.870 -0.067 0.000 1.095 180 L CA 0.796 55.614 54.840 -0.037 0.000 0.770 180 L CB -0.833 41.202 42.059 -0.040 0.000 0.914 180 L HN -0.111 nan 8.230 nan 0.000 0.439 181 L N -0.179 120.999 121.223 -0.075 0.000 2.017 181 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 181 L C 2.664 179.435 176.870 -0.164 0.000 1.073 181 L CA 1.427 56.158 54.840 -0.181 0.000 0.745 181 L CB -0.468 41.372 42.059 -0.366 0.000 0.894 181 L HN 0.219 nan 8.230 nan 0.000 0.432 182 K N 0.051 120.387 120.400 -0.108 0.000 2.063 182 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 182 K C 2.183 178.735 176.600 -0.081 0.000 1.048 182 K CA 1.554 57.786 56.287 -0.091 0.000 0.928 182 K CB -0.309 32.161 32.500 -0.051 0.000 0.713 182 K HN 0.312 nan 8.250 nan 0.000 0.442 183 A N 1.419 124.197 122.820 -0.069 0.000 1.898 183 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 183 A C 2.121 179.662 177.584 -0.072 0.000 1.181 183 A CA 0.947 52.947 52.037 -0.062 0.000 0.620 183 A CB -0.471 18.494 19.000 -0.057 0.000 0.819 183 A HN 0.231 nan 8.150 nan 0.000 0.442 184 L N 0.232 121.402 121.223 -0.089 0.000 2.012 184 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 184 L C 2.322 179.156 176.870 -0.061 0.000 1.073 184 L CA 2.729 57.515 54.840 -0.089 0.000 0.748 184 L CB -0.539 41.458 42.059 -0.104 0.000 0.891 184 L HN 0.465 nan 8.230 nan 0.000 0.431 185 K N -1.476 118.874 120.400 -0.083 0.000 2.063 185 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 185 K C 1.859 178.462 176.600 0.004 0.000 1.048 185 K CA 2.084 58.331 56.287 -0.066 0.000 0.928 185 K CB -0.236 32.156 32.500 -0.180 0.000 0.713 185 K HN 0.441 nan 8.250 nan 0.000 0.442 186 T N 0.569 115.112 114.554 -0.018 0.000 2.777 186 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 186 T C 1.856 176.572 174.700 0.027 0.000 1.040 186 T CA 1.065 63.172 62.100 0.012 0.000 1.141 186 T CB -0.087 68.775 68.868 -0.009 0.000 0.868 186 T HN 0.303 nan 8.240 nan 0.000 0.444 187 R N 0.374 120.873 120.500 -0.000 0.000 2.066 187 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 187 R C 2.418 178.745 176.300 0.043 0.000 1.131 187 R CA 0.989 57.087 56.100 -0.003 0.000 0.955 187 R CB -0.378 29.882 30.300 -0.067 0.000 0.851 187 R HN 0.283 nan 8.270 nan 0.000 0.432 188 I N 0.917 121.524 120.570 0.063 0.000 2.208 188 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 188 I C 2.010 178.220 176.117 0.154 0.000 1.097 188 I CA 1.518 62.894 61.300 0.127 0.000 1.363 188 I CB -1.062 37.022 38.000 0.141 0.000 1.051 188 I HN 0.069 nan 8.210 nan 0.000 0.413 189 S N 0.769 116.573 115.700 0.173 0.000 2.474 189 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 189 S C 1.532 176.204 174.600 0.121 0.000 0.997 189 S CA 0.624 58.943 58.200 0.198 0.000 0.949 189 S CB -0.230 63.132 63.200 0.269 0.000 0.766 189 S HN 0.475 nan 8.310 nan 0.000 0.517 190 N N 0.869 119.624 118.700 0.091 0.000 2.280 190 N HA 0.194 4.934 4.740 -0.000 0.000 0.192 190 N C -0.184 175.361 175.510 0.058 0.000 1.109 190 N CA 0.026 53.114 53.050 0.064 0.000 0.855 190 N CB 0.183 38.699 38.487 0.049 0.000 0.974 190 N HN 0.368 nan 8.380 nan 0.000 0.482 191 L N 2.059 123.326 121.223 0.072 0.000 2.499 191 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 191 L C -1.042 175.852 176.870 0.041 0.000 1.195 191 L CA -1.041 53.838 54.840 0.065 0.000 0.882 191 L CB 0.318 42.428 42.059 0.085 0.000 1.133 191 L HN -0.170 nan 8.230 nan 0.000 0.483 192 P HA -0.205 nan 4.420 nan 0.000 0.216 192 P C 1.529 178.831 177.300 0.003 0.000 1.154 192 P CA 1.727 64.834 63.100 0.012 0.000 0.865 192 P CB 0.029 31.732 31.700 0.006 0.000 0.789 193 T N -3.547 111.004 114.554 -0.005 0.000 2.812 193 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 193 T C 1.844 176.532 174.700 -0.021 0.000 1.042 193 T CA 1.143 63.228 62.100 -0.025 0.000 1.140 193 T CB -1.415 67.423 68.868 -0.050 0.000 0.870 193 T HN -0.110 nan 8.240 nan 0.000 0.445 194 V N 2.080 121.989 119.914 -0.008 0.000 2.453 194 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 194 V C 2.774 178.874 176.094 0.010 0.000 1.048 194 V CA 1.848 64.146 62.300 -0.004 0.000 1.049 194 V CB -0.699 31.162 31.823 0.064 0.000 0.672 194 V HN 0.538 nan 8.190 nan 0.000 0.457 195 K N 0.823 121.236 120.400 0.021 0.000 2.063 195 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 195 K C 2.259 178.853 176.600 -0.010 0.000 1.048 195 K CA 2.094 58.389 56.287 0.013 0.000 0.928 195 K CB -0.222 32.290 32.500 0.021 0.000 0.713 195 K HN 0.396 nan 8.250 nan 0.000 0.442 196 K N -0.412 119.986 120.400 -0.004 0.000 2.057 196 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 196 K C 2.030 178.623 176.600 -0.011 0.000 1.050 196 K CA 1.276 57.555 56.287 -0.013 0.000 0.935 196 K CB -0.242 32.252 32.500 -0.010 0.000 0.715 196 K HN 0.167 nan 8.250 nan 0.000 0.439 197 F N 1.718 121.553 119.950 -0.192 0.000 2.171 197 F HA -0.122 4.406 4.527 0.000 0.000 0.300 197 F C 1.609 177.217 175.800 -0.319 0.000 1.090 197 F CA 1.280 59.112 58.000 -0.280 0.000 1.293 197 F CB -0.015 38.736 39.000 -0.415 0.000 1.013 197 F HN -0.020 nan 8.300 nan 0.000 0.486 198 L N -0.589 120.480 121.223 -0.255 0.000 2.313 198 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 198 L C 1.040 177.779 176.870 -0.218 0.000 1.119 198 L CA 0.219 54.868 54.840 -0.318 0.000 0.809 198 L CB -0.534 41.403 42.059 -0.203 0.000 0.933 198 L HN 0.049 nan 8.230 nan 0.000 0.449 199 Q N 0.326 120.033 119.800 -0.155 0.000 2.417 199 Q HA 0.148 4.487 4.340 -0.000 0.000 0.241 199 Q C -2.030 173.887 176.000 -0.139 0.000 1.008 199 Q CA -1.837 53.899 55.803 -0.112 0.000 0.901 199 Q CB 0.285 28.980 28.738 -0.072 0.000 1.259 199 Q HN -0.053 nan 8.270 nan 0.000 0.489 200 P HA -0.032 nan 4.420 nan 0.000 0.269 200 P C 0.263 177.505 177.300 -0.098 0.000 1.217 200 P CA 0.739 63.780 63.100 -0.099 0.000 0.783 200 P CB 0.341 32.003 31.700 -0.064 0.000 0.898 201 G N -0.020 108.724 108.800 -0.094 0.000 2.179 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 201 G C 0.409 175.253 174.900 -0.093 0.000 0.977 201 G CA 0.377 45.431 45.100 -0.077 0.000 0.641 201 G HN 0.886 nan 8.290 nan 0.000 0.533 202 S N -0.073 115.542 115.700 -0.142 0.000 2.655 202 S HA 0.648 5.118 4.470 -0.000 0.000 0.265 202 S C -0.769 173.755 174.600 -0.127 0.000 1.240 202 S CA -0.362 57.745 58.200 -0.155 0.000 0.986 202 S CB 1.647 64.684 63.200 -0.270 0.000 0.985 202 S HN -0.027 nan 8.310 nan 0.000 0.562 203 P HA 0.075 nan 4.420 nan 0.000 0.234 203 P C 0.338 177.670 177.300 0.053 0.000 1.167 203 P CA 0.281 63.452 63.100 0.118 0.000 0.763 203 P CB 0.001 31.888 31.700 0.311 0.000 0.835 204 R N 1.370 121.621 120.500 -0.415 0.000 2.640 204 R HA 0.046 4.386 4.340 -0.000 0.000 0.270 204 R C 0.046 176.255 176.300 -0.151 0.000 1.024 204 R CA 0.454 56.224 56.100 -0.550 0.000 1.085 204 R CB 0.288 29.797 30.300 -1.318 0.000 0.963 204 R HN -0.133 nan 8.270 nan 0.000 0.426 205 K N 4.952 125.365 120.400 0.021 0.000 2.203 205 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 205 K C -2.307 174.334 176.600 0.069 0.000 0.944 205 K CA -2.007 54.320 56.287 0.066 0.000 0.829 205 K CB 1.716 34.301 32.500 0.141 0.000 1.125 205 K HN 0.552 nan 8.250 nan 0.000 0.430 206 P HA 0.289 nan 4.420 nan 0.000 0.278 206 P C -2.538 174.794 177.300 0.053 0.000 1.266 206 P CA -1.467 61.660 63.100 0.045 0.000 0.807 206 P CB -0.205 31.503 31.700 0.014 0.000 1.094 207 P HA 0.111 nan 4.420 nan 0.000 0.269 207 P C -0.080 177.224 177.300 0.007 0.000 1.215 207 P CA -0.152 62.962 63.100 0.023 0.000 0.780 207 P CB 0.287 32.008 31.700 0.036 0.000 0.898 208 M N 3.279 122.874 119.600 -0.009 0.000 2.228 208 M HA 0.125 4.605 4.480 -0.000 0.000 0.351 208 M C 0.088 176.378 176.300 -0.015 0.000 1.233 208 M CA 0.372 55.663 55.300 -0.016 0.000 1.129 208 M CB -0.396 32.188 32.600 -0.026 0.000 1.604 208 M HN 0.365 nan 8.290 nan 0.000 0.457 209 D N 2.852 123.241 120.400 -0.018 0.000 2.392 209 D HA 0.217 4.857 4.640 -0.000 0.000 0.246 209 D C 0.006 176.294 176.300 -0.020 0.000 1.013 209 D CA -0.463 53.529 54.000 -0.015 0.000 0.993 209 D CB 0.457 41.250 40.800 -0.012 0.000 1.219 209 D HN 0.722 nan 8.370 nan 0.000 0.538 210 E N -0.176 120.014 120.200 -0.016 0.000 2.197 210 E HA -0.218 4.132 4.350 -0.000 0.000 0.205 210 E C 0.261 176.847 176.600 -0.023 0.000 1.029 210 E CA 1.267 57.656 56.400 -0.018 0.000 0.828 210 E CB -0.077 29.615 29.700 -0.014 0.000 0.737 210 E HN 0.325 nan 8.360 nan 0.000 0.464 211 K N 1.640 122.025 120.400 -0.024 0.000 2.243 211 K HA 0.069 4.389 4.320 -0.000 0.000 0.232 211 K C -0.355 176.221 176.600 -0.040 0.000 1.237 211 K CA 0.041 56.310 56.287 -0.030 0.000 1.161 211 K CB 0.089 32.573 32.500 -0.026 0.000 1.505 211 K HN -0.020 nan 8.250 nan 0.000 0.271 212 S N 2.210 117.883 115.700 -0.045 0.000 2.252 212 S HA 0.309 4.779 4.470 -0.000 0.000 0.187 212 S C -0.406 174.152 174.600 -0.069 0.000 1.587 212 S CA -1.021 57.141 58.200 -0.063 0.000 1.215 212 S CB 0.244 63.409 63.200 -0.060 0.000 1.085 212 S HN 0.161 nan 8.310 nan 0.000 0.466 213 L N 3.071 124.251 121.223 -0.073 0.000 2.325 213 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 213 L C 0.225 177.040 176.870 -0.091 0.000 1.004 213 L CA -0.613 54.186 54.840 -0.069 0.000 0.823 213 L CB 0.254 42.283 42.059 -0.048 0.000 1.236 213 L HN 0.832 nan 8.230 nan 0.000 0.415 214 E N 0.000 120.139 120.200 -0.102 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 214 E CA 0.000 56.319 56.400 -0.134 0.000 0.976 214 E CB 0.000 29.592 29.700 -0.179 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440