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 3gkf_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.912 174.900 0.021 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 K N 0.742 121.172 120.400 0.050 0.000 2.182 11 K HA 0.497 4.817 4.320 0.001 0.000 0.262 11 K C -1.615 175.002 176.600 0.029 0.000 0.957 11 K CA -0.765 55.525 56.287 0.005 0.000 0.842 11 K CB 1.975 34.510 32.500 0.058 0.000 1.099 11 K HN 0.063 nan 8.250 nan 0.000 0.438 12 D N 2.557 122.897 120.400 -0.101 0.000 2.440 12 D HA 0.197 4.837 4.640 0.001 0.000 0.239 12 D C -0.423 175.791 176.300 -0.143 0.000 1.084 12 D CA -0.457 53.527 54.000 -0.027 0.000 0.843 12 D CB 0.504 41.293 40.800 -0.018 0.000 1.097 12 D HN 0.359 nan 8.370 nan 0.000 0.531 13 F N 2.079 122.030 119.950 0.002 0.000 2.765 13 F HA 0.194 4.721 4.527 0.001 0.000 0.302 13 F C 1.397 177.198 175.800 0.003 0.000 1.111 13 F CA -0.466 57.535 58.000 0.002 0.000 1.359 13 F CB 0.024 39.024 39.000 0.001 0.000 1.097 13 F HN 0.332 nan 8.300 nan 0.000 0.577 14 R N 1.372 121.957 120.500 0.142 0.000 3.188 14 R HA -0.228 4.112 4.340 0.001 0.000 0.247 14 R C 0.672 177.029 176.300 0.095 0.000 0.918 14 R CA 0.839 56.990 56.100 0.086 0.000 0.629 14 R CB -2.170 28.159 30.300 0.047 0.000 1.087 14 R HN 0.425 nan 8.270 nan 0.000 0.462 15 T N -2.159 112.458 114.554 0.104 0.000 2.929 15 T HA -0.183 4.167 4.350 0.001 0.000 0.271 15 T C 1.272 175.999 174.700 0.045 0.000 1.085 15 T CA 1.056 63.198 62.100 0.070 0.000 1.125 15 T CB -0.259 68.636 68.868 0.046 0.000 0.874 15 T HN 0.643 nan 8.240 nan 0.000 0.494 16 D N 0.672 121.096 120.400 0.041 0.000 2.312 16 D HA -0.072 4.569 4.640 0.001 0.000 0.211 16 D C 0.970 177.286 176.300 0.027 0.000 0.964 16 D CA 0.439 54.456 54.000 0.029 0.000 0.877 16 D CB -0.172 40.643 40.800 0.026 0.000 0.924 16 D HN 0.418 nan 8.370 nan 0.000 0.515 17 Q N 1.268 121.088 119.800 0.033 0.000 2.357 17 Q HA 0.326 4.666 4.340 0.001 0.000 0.266 17 Q C -2.617 173.403 176.000 0.033 0.000 1.021 17 Q CA -1.890 53.931 55.803 0.029 0.000 0.784 17 Q CB 2.448 31.202 28.738 0.028 0.000 1.243 17 Q HN 0.052 nan 8.270 nan 0.000 0.465 18 P HA 0.072 nan 4.420 nan 0.000 0.290 18 P C -1.070 176.247 177.300 0.029 0.000 1.276 18 P CA -0.485 62.633 63.100 0.029 0.000 0.808 18 P CB 1.088 32.801 31.700 0.023 0.000 0.966 19 Q N 2.639 122.459 119.800 0.033 0.000 2.315 19 Q HA 0.048 4.388 4.340 0.001 0.000 0.289 19 Q C -0.743 175.274 176.000 0.028 0.000 1.044 19 Q CA 0.571 56.393 55.803 0.032 0.000 0.920 19 Q CB 0.404 29.163 28.738 0.035 0.000 1.214 19 Q HN 0.325 nan 8.270 nan 0.000 0.392 20 K N 3.103 123.521 120.400 0.029 0.000 2.422 20 K HA 0.355 4.675 4.320 0.001 0.000 0.251 20 K C -1.249 175.371 176.600 0.034 0.000 0.933 20 K CA -0.877 55.426 56.287 0.028 0.000 0.798 20 K CB 1.274 33.789 32.500 0.025 0.000 1.238 20 K HN 0.615 nan 8.250 nan 0.000 0.428 21 N N 2.485 121.205 118.700 0.034 0.000 2.458 21 N HA 0.191 4.932 4.740 0.001 0.000 0.270 21 N C -0.706 174.832 175.510 0.046 0.000 1.102 21 N CA -0.179 52.896 53.050 0.043 0.000 0.967 21 N CB 0.426 38.937 38.487 0.040 0.000 1.078 21 N HN 0.396 nan 8.380 nan 0.000 0.471 22 I N 4.147 124.752 120.570 0.058 0.000 2.452 22 I HA 0.125 4.295 4.170 0.001 0.000 0.287 22 I C -1.504 174.660 176.117 0.077 0.000 1.079 22 I CA -1.227 60.110 61.300 0.062 0.000 1.387 22 I CB 0.003 38.045 38.000 0.070 0.000 1.404 22 I HN 0.375 nan 8.210 nan 0.000 0.522 23 P HA 0.047 nan 4.420 nan 0.000 0.268 23 P C -0.939 176.431 177.300 0.117 0.000 1.208 23 P CA -0.157 62.985 63.100 0.070 0.000 0.777 23 P CB 0.317 32.033 31.700 0.027 0.000 0.875 24 F N 1.793 121.718 119.950 -0.042 0.000 2.361 24 F HA 0.242 4.770 4.527 0.001 0.000 0.364 24 F C 1.292 177.050 175.800 -0.070 0.000 1.117 24 F CA -0.270 57.692 58.000 -0.064 0.000 1.071 24 F CB 0.877 39.830 39.000 -0.079 0.000 1.188 24 F HN 0.298 nan 8.300 nan 0.000 0.464 25 T N 2.795 117.101 114.554 -0.413 0.000 3.065 25 T HA 0.090 4.440 4.350 0.001 0.000 0.252 25 T C 0.721 175.218 174.700 -0.338 0.000 1.099 25 T CA -0.169 61.762 62.100 -0.281 0.000 1.063 25 T CB -0.206 68.532 68.868 -0.217 0.000 0.948 25 T HN 0.360 nan 8.240 nan 0.000 0.506 26 L N 2.842 123.712 121.223 -0.588 0.000 2.593 26 L HA 0.155 4.495 4.340 0.001 0.000 0.287 26 L C 0.548 177.265 176.870 -0.255 0.000 1.243 26 L CA -0.018 54.550 54.840 -0.453 0.000 0.890 26 L CB -0.028 41.721 42.059 -0.518 0.000 1.134 26 L HN 0.218 nan 8.230 nan 0.000 0.502 27 K N 4.643 124.890 120.400 -0.255 0.000 2.419 27 K HA 0.288 4.608 4.320 0.001 0.000 0.282 27 K C 0.989 177.506 176.600 -0.138 0.000 1.056 27 K CA 0.762 56.942 56.287 -0.178 0.000 1.035 27 K CB -0.209 32.179 32.500 -0.186 0.000 0.921 27 K HN 0.964 nan 8.250 nan 0.000 0.472 28 G N 3.175 111.925 108.800 -0.084 0.000 2.148 28 G HA2 -0.272 3.689 3.960 0.001 0.000 0.254 28 G HA3 -0.272 3.689 3.960 0.001 0.000 0.254 28 G C 0.332 175.215 174.900 -0.029 0.000 0.981 28 G CA 0.219 45.285 45.100 -0.057 0.000 0.670 28 G HN 0.679 nan 8.290 nan 0.000 0.528 29 C N 0.802 120.108 119.300 0.010 0.000 2.742 29 C HA 0.605 5.066 4.460 0.001 0.000 0.283 29 C C 2.246 177.333 174.990 0.161 0.000 1.451 29 C CA 0.091 59.157 59.018 0.081 0.000 1.785 29 C CB -0.360 27.473 27.740 0.157 0.000 2.664 29 C HN 0.741 nan 8.230 nan 0.000 0.544 30 G N 0.383 109.247 108.800 0.105 0.000 2.813 30 G HA2 0.295 4.256 3.960 0.001 0.000 0.209 30 G HA3 0.295 4.256 3.960 0.001 0.000 0.209 30 G C 0.965 175.879 174.900 0.023 0.000 1.150 30 G CA 0.904 46.072 45.100 0.113 0.000 0.785 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.394 123.208 122.820 -0.010 0.000 2.749 31 A HA 0.687 5.007 4.320 0.001 0.000 0.299 31 A C -0.002 177.551 177.584 -0.052 0.000 1.105 31 A CA -0.384 51.636 52.037 -0.028 0.000 0.987 31 A CB 0.011 19.000 19.000 -0.018 0.000 1.180 31 A HN 0.196 nan 8.150 nan 0.000 0.528 32 L N -0.304 120.861 121.223 -0.098 0.000 2.342 32 L HA 0.430 4.771 4.340 0.001 0.000 0.271 32 L C -0.096 176.695 176.870 -0.131 0.000 1.008 32 L CA -1.055 53.718 54.840 -0.112 0.000 0.818 32 L CB 1.657 43.633 42.059 -0.139 0.000 1.296 32 L HN 0.336 nan 8.230 nan 0.000 0.427 33 D N 0.171 120.527 120.400 -0.073 0.000 2.362 33 D HA -0.103 4.537 4.640 0.001 0.000 0.238 33 D C 0.667 176.951 176.300 -0.027 0.000 1.212 33 D CA 0.280 54.269 54.000 -0.018 0.000 0.902 33 D CB 0.874 41.684 40.800 0.018 0.000 1.180 33 D HN 0.435 nan 8.370 nan 0.000 0.445 34 W N 2.141 123.367 121.300 -0.124 0.000 2.318 34 W HA -0.126 4.534 4.660 0.000 0.000 0.313 34 W C 2.148 178.595 176.519 -0.120 0.000 1.221 34 W CA 1.994 59.258 57.345 -0.136 0.000 1.266 34 W CB -0.546 28.861 29.460 -0.089 0.000 1.150 34 W HN 0.565 nan 8.180 nan 0.000 0.496 35 G N 0.243 109.267 108.800 0.373 0.000 2.440 35 G HA2 -0.358 3.602 3.960 0.001 0.000 0.218 35 G HA3 -0.358 3.602 3.960 0.001 0.000 0.218 35 G C 1.451 176.344 174.900 -0.013 0.000 1.154 35 G CA 1.225 46.486 45.100 0.269 0.000 0.767 35 G HN 0.403 nan 8.290 nan 0.000 0.552 36 M N -0.106 119.460 119.600 -0.056 0.000 2.156 36 M HA 0.001 4.482 4.480 0.001 0.000 0.264 36 M C 2.668 178.858 176.300 -0.184 0.000 1.067 36 M CA 1.382 56.628 55.300 -0.090 0.000 1.131 36 M CB -0.078 32.479 32.600 -0.072 0.000 1.368 36 M HN 0.229 nan 8.290 nan 0.000 0.416 37 Q N -0.890 118.695 119.800 -0.358 0.000 2.226 37 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 37 Q C 2.167 177.890 176.000 -0.461 0.000 0.975 37 Q CA 1.674 57.127 55.803 -0.583 0.000 0.866 37 Q CB -0.174 27.872 28.738 -1.153 0.000 0.915 37 Q HN 0.587 nan 8.270 nan 0.000 0.440 38 S N 0.507 115.859 115.700 -0.580 0.000 2.355 38 S HA -0.132 4.339 4.470 0.001 0.000 0.222 38 S C 1.850 176.342 174.600 -0.180 0.000 1.031 38 S CA 0.973 58.855 58.200 -0.530 0.000 0.993 38 S CB 0.070 62.839 63.200 -0.718 0.000 0.859 38 S HN 0.274 nan 8.310 nan 0.000 0.453 39 R N 0.313 120.751 120.500 -0.105 0.000 2.081 39 R HA 0.048 4.388 4.340 0.001 0.000 0.235 39 R C 2.378 178.690 176.300 0.021 0.000 1.131 39 R CA 1.561 57.646 56.100 -0.025 0.000 0.960 39 R CB -0.494 29.799 30.300 -0.012 0.000 0.856 39 R HN 0.404 nan 8.270 nan 0.000 0.436 40 L N 0.050 121.302 121.223 0.049 0.000 2.131 40 L HA -0.165 4.175 4.340 0.001 0.000 0.210 40 L C 2.230 179.237 176.870 0.228 0.000 1.092 40 L CA 1.068 56.014 54.840 0.176 0.000 0.759 40 L CB -0.275 41.894 42.059 0.183 0.000 0.903 40 L HN 0.164 nan 8.230 nan 0.000 0.435 41 S N -0.747 115.046 115.700 0.155 0.000 2.423 41 S HA -0.081 4.389 4.470 0.001 0.000 0.231 41 S C 2.009 176.654 174.600 0.075 0.000 1.014 41 S CA 0.766 59.047 58.200 0.134 0.000 0.965 41 S CB -0.114 63.145 63.200 0.099 0.000 0.785 41 S HN 0.349 nan 8.310 nan 0.000 0.495 42 R N 0.561 121.087 120.500 0.043 0.000 2.092 42 R HA 0.061 4.402 4.340 0.001 0.000 0.231 42 R C 2.036 178.335 176.300 -0.002 0.000 1.119 42 R CA 1.083 57.193 56.100 0.018 0.000 0.970 42 R CB -0.345 29.958 30.300 0.004 0.000 0.864 42 R HN 0.425 nan 8.270 nan 0.000 0.440 43 I N -0.390 120.175 120.570 -0.007 0.000 2.206 43 I HA -0.121 4.049 4.170 0.001 0.000 0.239 43 I C 0.361 176.320 176.117 -0.263 0.000 1.078 43 I CA 0.869 62.075 61.300 -0.156 0.000 1.367 43 I CB -0.066 37.809 38.000 -0.208 0.000 1.078 43 I HN -0.090 nan 8.210 nan 0.000 0.413 44 F N 2.096 122.034 119.950 -0.019 0.000 2.405 44 F HA 0.234 4.762 4.527 0.001 0.000 0.355 44 F C 0.779 176.536 175.800 -0.071 0.000 1.121 44 F CA -0.747 57.223 58.000 -0.050 0.000 1.112 44 F CB 0.153 39.109 39.000 -0.073 0.000 1.126 44 F HN 0.010 nan 8.300 nan 0.000 0.481 45 N N 5.689 124.416 118.700 0.046 0.000 2.411 45 N HA -0.020 4.721 4.740 0.001 0.000 0.265 45 N C -1.859 173.623 175.510 -0.045 0.000 1.266 45 N CA -0.934 52.107 53.050 -0.015 0.000 0.889 45 N CB 1.259 39.685 38.487 -0.103 0.000 1.069 45 N HN 0.230 nan 8.380 nan 0.000 0.476 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 1.117 178.356 177.300 -0.101 0.000 1.153 46 P CA 1.264 64.307 63.100 -0.095 0.000 0.848 46 P CB 0.335 32.003 31.700 -0.053 0.000 0.787 47 K N -0.465 119.896 120.400 -0.066 0.000 1.991 47 K HA -0.105 4.216 4.320 0.001 0.000 0.212 47 K C 2.129 178.674 176.600 -0.091 0.000 1.049 47 K CA 2.364 58.616 56.287 -0.059 0.000 0.932 47 K CB -1.648 30.840 32.500 -0.020 0.000 0.717 47 K HN 0.316 nan 8.250 nan 0.000 0.441 48 T N -2.903 111.569 114.554 -0.137 0.000 3.037 48 T HA 0.164 4.514 4.350 0.001 0.000 0.251 48 T C 1.244 175.844 174.700 -0.166 0.000 1.079 48 T CA 0.848 62.843 62.100 -0.176 0.000 1.067 48 T CB 0.174 68.853 68.868 -0.315 0.000 0.948 48 T HN 0.379 nan 8.240 nan 0.000 0.496 49 G N 1.329 110.042 108.800 -0.145 0.000 2.221 49 G HA2 -0.231 3.729 3.960 0.001 0.000 0.265 49 G HA3 -0.231 3.729 3.960 0.001 0.000 0.265 49 G C -0.160 174.740 174.900 -0.000 0.000 1.041 49 G CA 0.593 45.629 45.100 -0.108 0.000 0.807 49 G HN 0.760 nan 8.290 nan 0.000 0.502 50 K N -1.496 118.891 120.400 -0.021 0.000 2.495 50 K HA 0.816 5.137 4.320 0.001 0.000 0.268 50 K C -0.681 175.915 176.600 -0.007 0.000 1.008 50 K CA -0.563 55.758 56.287 0.056 0.000 0.882 50 K CB 2.203 34.643 32.500 -0.100 0.000 1.443 50 K HN 0.121 nan 8.250 nan 0.000 0.447 51 T N 0.139 114.705 114.554 0.021 0.000 2.923 51 T HA 0.446 4.796 4.350 0.001 0.000 0.311 51 T C -1.768 172.958 174.700 0.044 0.000 1.183 51 T CA -0.575 61.507 62.100 -0.031 0.000 1.020 51 T CB 1.363 69.967 68.868 -0.440 0.000 1.165 51 T HN 0.175 nan 8.240 nan 0.000 0.482 52 V N 5.548 125.498 119.914 0.061 0.000 2.357 52 V HA 0.524 4.644 4.120 0.001 0.000 0.284 52 V C 0.065 176.162 176.094 0.004 0.000 1.018 52 V CA -0.676 61.635 62.300 0.019 0.000 0.841 52 V CB 1.274 33.083 31.823 -0.022 0.000 0.991 52 V HN 0.877 nan 8.190 nan 0.000 0.437 53 M N 6.228 125.834 119.600 0.011 0.000 2.205 53 M HA 0.569 5.050 4.480 0.001 0.000 0.344 53 M C -1.445 174.914 176.300 0.099 0.000 1.085 53 M CA -0.921 54.390 55.300 0.019 0.000 1.001 53 M CB 1.510 34.094 32.600 -0.027 0.000 1.626 53 M HN 0.577 nan 8.290 nan 0.000 0.442 54 L N 5.837 127.153 121.223 0.156 0.000 2.287 54 L HA 0.623 4.964 4.340 0.001 0.000 0.280 54 L C -0.805 176.269 176.870 0.339 0.000 1.055 54 L CA 0.094 55.099 54.840 0.276 0.000 0.863 54 L CB 0.627 42.884 42.059 0.330 0.000 1.245 54 L HN 0.752 nan 8.230 nan 0.000 0.432 55 A N 5.333 128.319 122.820 0.278 0.000 2.274 55 A HA 0.613 4.934 4.320 0.001 0.000 0.309 55 A C -0.461 177.264 177.584 0.235 0.000 1.226 55 A CA -0.473 51.639 52.037 0.125 0.000 0.853 55 A CB -0.154 18.875 19.000 0.049 0.000 1.146 55 A HN 0.748 nan 8.150 nan 0.000 0.518 56 F N 1.286 121.217 119.950 -0.031 0.000 2.688 56 F HA 0.301 4.828 4.527 0.000 0.000 0.376 56 F C 0.355 176.151 175.800 -0.007 0.000 1.428 56 F CA -0.908 57.053 58.000 -0.065 0.000 1.156 56 F CB 0.499 39.405 39.000 -0.156 0.000 1.141 56 F HN 0.455 nan 8.300 nan 0.000 0.521 57 D N -0.936 119.321 120.400 -0.238 0.000 2.349 57 D HA -0.104 4.536 4.640 0.001 0.000 0.214 57 D C 1.272 177.661 176.300 0.148 0.000 1.063 57 D CA 0.214 54.158 54.000 -0.093 0.000 0.847 57 D CB -0.710 40.019 40.800 -0.119 0.000 0.933 57 D HN 0.526 nan 8.370 nan 0.000 0.513 58 H N 1.085 120.262 119.070 0.179 0.000 2.489 58 H HA -0.038 4.518 4.556 0.000 0.000 0.295 58 H C 2.178 177.441 175.328 -0.108 0.000 1.082 58 H CA 1.202 57.305 56.048 0.092 0.000 1.295 58 H CB -0.363 29.424 29.762 0.042 0.000 1.380 58 H HN 0.337 nan 8.280 nan 0.000 0.548 59 G N 1.602 110.476 108.800 0.123 0.000 2.499 59 G HA2 -0.329 3.631 3.960 0.001 0.000 0.221 59 G HA3 -0.329 3.631 3.960 0.001 0.000 0.221 59 G C 1.562 176.500 174.900 0.063 0.000 1.109 59 G CA 0.953 46.080 45.100 0.045 0.000 0.749 59 G HN 0.648 nan 8.290 nan 0.000 0.568 60 Y N 1.010 121.385 120.300 0.126 0.000 2.224 60 Y HA 0.027 4.577 4.550 0.000 0.000 0.289 60 Y C 1.904 177.968 175.900 0.274 0.000 1.146 60 Y CA 1.198 59.407 58.100 0.181 0.000 1.182 60 Y CB -0.626 37.939 38.460 0.175 0.000 0.983 60 Y HN 0.307 nan 8.280 nan 0.000 0.524 61 F N -1.668 118.032 119.950 -0.417 0.000 2.746 61 F HA 0.468 4.996 4.527 0.001 0.000 0.320 61 F C 1.329 177.048 175.800 -0.134 0.000 1.097 61 F CA -0.421 57.432 58.000 -0.246 0.000 1.195 61 F CB -0.047 38.731 39.000 -0.370 0.000 1.056 61 F HN -0.018 nan 8.300 nan 0.000 0.562 62 Q N 1.301 120.678 119.800 -0.704 0.000 2.280 62 Q HA 0.370 4.710 4.340 0.001 0.000 0.228 62 Q C 1.188 177.038 176.000 -0.251 0.000 0.857 62 Q CA 0.264 55.705 55.803 -0.603 0.000 0.939 62 Q CB 1.289 29.565 28.738 -0.771 0.000 1.114 62 Q HN 0.608 nan 8.270 nan 0.000 0.514 63 G N 2.195 110.907 108.800 -0.145 0.000 2.598 63 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 63 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 63 G C -2.522 172.349 174.900 -0.048 0.000 1.302 63 G CA -0.698 44.366 45.100 -0.061 0.000 0.903 63 G HN 0.114 nan 8.290 nan 0.000 0.575 64 P HA 0.351 nan 4.420 nan 0.000 0.244 64 P C 0.445 177.735 177.300 -0.016 0.000 1.769 64 P CA 0.066 63.162 63.100 -0.008 0.000 1.102 64 P CB 0.269 31.969 31.700 -0.000 0.000 1.937 65 T N 1.730 116.268 114.554 -0.026 0.000 2.855 65 T HA 0.059 4.410 4.350 0.001 0.000 0.322 65 T C 0.571 175.282 174.700 0.018 0.000 1.088 65 T CA 0.426 62.511 62.100 -0.024 0.000 1.104 65 T CB -0.024 68.817 68.868 -0.045 0.000 0.996 65 T HN 0.236 nan 8.240 nan 0.000 0.549 66 T N 2.564 117.132 114.554 0.022 0.000 2.871 66 T HA 0.380 4.730 4.350 0.001 0.000 0.296 66 T C 1.517 176.284 174.700 0.112 0.000 0.998 66 T CA 0.490 62.615 62.100 0.041 0.000 1.162 66 T CB 0.226 69.103 68.868 0.016 0.000 0.947 66 T HN 0.968 nan 8.240 nan 0.000 0.536 67 G N 2.510 111.376 108.800 0.110 0.000 2.241 67 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 67 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 67 G C 0.547 175.548 174.900 0.167 0.000 0.998 67 G CA 0.099 45.317 45.100 0.197 0.000 0.621 67 G HN 0.680 nan 8.290 nan 0.000 0.519 68 L N 0.342 121.618 121.223 0.087 0.000 2.769 68 L HA 0.433 4.773 4.340 0.001 0.000 0.240 68 L C 1.929 178.811 176.870 0.019 0.000 1.163 68 L CA 0.187 55.031 54.840 0.006 0.000 0.962 68 L CB 0.412 42.469 42.059 -0.002 0.000 1.258 68 L HN 0.094 nan 8.230 nan 0.000 0.513 69 E N 0.999 121.213 120.200 0.023 0.000 2.038 69 E HA -0.076 4.274 4.350 0.001 0.000 0.195 69 E C 0.556 177.162 176.600 0.010 0.000 1.000 69 E CA 1.168 57.577 56.400 0.014 0.000 0.803 69 E CB 0.118 29.824 29.700 0.010 0.000 0.750 69 E HN 0.173 nan 8.360 nan 0.000 0.448 70 R N 0.771 121.271 120.500 -0.000 0.000 2.415 70 R HA 0.201 4.542 4.340 0.001 0.000 0.292 70 R C 0.473 176.754 176.300 -0.030 0.000 1.295 70 R CA -0.202 55.894 56.100 -0.007 0.000 1.137 70 R CB 0.722 31.015 30.300 -0.013 0.000 1.135 70 R HN 0.120 nan 8.270 nan 0.000 0.560 71 I N 1.679 122.238 120.570 -0.018 0.000 2.208 71 I HA -0.310 3.860 4.170 0.001 0.000 0.245 71 I C 1.859 177.926 176.117 -0.083 0.000 1.097 71 I CA 1.648 62.910 61.300 -0.063 0.000 1.363 71 I CB -0.579 37.441 38.000 0.033 0.000 1.051 71 I HN 0.491 nan 8.210 nan 0.000 0.413 72 D N 0.604 120.990 120.400 -0.024 0.000 2.218 72 D HA -0.181 4.459 4.640 0.001 0.000 0.204 72 D C 2.090 178.348 176.300 -0.070 0.000 0.976 72 D CA 1.266 55.255 54.000 -0.018 0.000 0.853 72 D CB -0.263 40.544 40.800 0.012 0.000 0.939 72 D HN 0.385 nan 8.370 nan 0.000 0.481 73 I N -0.240 120.283 120.570 -0.078 0.000 2.899 73 I HA -0.046 4.125 4.170 0.001 0.000 0.257 73 I C 2.114 178.160 176.117 -0.119 0.000 1.115 73 I CA 0.101 61.351 61.300 -0.084 0.000 1.451 73 I CB 0.029 37.997 38.000 -0.052 0.000 1.251 73 I HN -0.171 nan 8.210 nan 0.000 0.456 74 N N 0.848 119.482 118.700 -0.111 0.000 2.058 74 N HA -0.098 4.643 4.740 0.001 0.000 0.191 74 N C 1.620 177.018 175.510 -0.188 0.000 1.037 74 N CA 1.551 54.535 53.050 -0.111 0.000 0.848 74 N CB 0.113 38.560 38.487 -0.066 0.000 1.021 74 N HN 0.138 nan 8.380 nan 0.000 0.422 75 I N -0.140 120.254 120.570 -0.293 0.000 3.035 75 I HA 0.136 4.306 4.170 0.001 0.000 0.271 75 I C 2.054 177.604 176.117 -0.944 0.000 1.190 75 I CA 0.393 61.395 61.300 -0.497 0.000 1.472 75 I CB -1.387 36.255 38.000 -0.596 0.000 1.116 75 I HN 0.056 nan 8.210 nan 0.000 0.443 76 A N 2.739 125.064 122.820 -0.825 0.000 1.892 76 A HA -0.144 4.177 4.320 0.001 0.000 0.218 76 A C 0.064 177.115 177.584 -0.889 0.000 1.188 76 A CA 1.932 53.332 52.037 -1.063 0.000 0.631 76 A CB -2.118 16.667 19.000 -0.359 0.000 0.822 76 A HN 0.287 nan 8.150 nan 0.000 0.447 77 P HA -0.110 nan 4.420 nan 0.000 0.221 77 P C 1.284 178.486 177.300 -0.163 0.000 1.145 77 P CA 0.826 63.789 63.100 -0.228 0.000 0.795 77 P CB -0.192 31.429 31.700 -0.131 0.000 0.775 78 L N -2.749 118.286 121.223 -0.313 0.000 2.313 78 L HA -0.037 4.304 4.340 0.001 0.000 0.214 78 L C 2.278 179.201 176.870 0.088 0.000 1.119 78 L CA 0.685 55.492 54.840 -0.056 0.000 0.809 78 L CB -0.806 41.190 42.059 -0.105 0.000 0.933 78 L HN -0.114 nan 8.230 nan 0.000 0.449 79 F N 1.378 121.331 119.950 0.005 0.000 2.095 79 F HA -0.231 4.296 4.527 0.000 0.000 0.298 79 F C 2.524 178.293 175.800 -0.052 0.000 1.104 79 F CA 1.235 59.229 58.000 -0.010 0.000 1.232 79 F CB -1.089 37.897 39.000 -0.023 0.000 0.987 79 F HN 0.258 nan 8.300 nan 0.000 0.475 80 E N -0.744 119.468 120.200 0.021 0.000 2.267 80 E HA -0.210 4.141 4.350 0.001 0.000 0.197 80 E C 1.031 177.467 176.600 -0.272 0.000 0.998 80 E CA 1.617 57.902 56.400 -0.193 0.000 0.830 80 E CB -0.702 28.777 29.700 -0.368 0.000 0.751 80 E HN 0.559 nan 8.360 nan 0.000 0.491 81 H N 0.283 119.393 119.070 0.066 0.000 2.517 81 H HA 0.491 5.048 4.556 0.001 0.000 0.282 81 H C 0.167 175.514 175.328 0.032 0.000 1.023 81 H CA 0.270 56.340 56.048 0.036 0.000 1.169 81 H CB 0.314 30.091 29.762 0.025 0.000 1.454 81 H HN 0.145 nan 8.280 nan 0.000 0.556 82 A N 0.698 123.593 122.820 0.126 0.000 2.340 82 A HA 0.260 4.580 4.320 0.001 0.000 0.331 82 A C 0.456 178.067 177.584 0.046 0.000 1.140 82 A CA -0.673 51.424 52.037 0.100 0.000 0.801 82 A CB 1.431 20.526 19.000 0.160 0.000 1.234 82 A HN 0.010 nan 8.150 nan 0.000 0.469 83 D N -0.073 120.337 120.400 0.017 0.000 2.137 83 D HA 0.054 4.695 4.640 0.001 0.000 0.202 83 D C 0.317 176.608 176.300 -0.016 0.000 0.970 83 D CA 1.712 55.714 54.000 0.002 0.000 0.837 83 D CB 0.433 41.238 40.800 0.007 0.000 0.981 83 D HN 0.292 nan 8.370 nan 0.000 0.475 84 V N 0.640 120.541 119.914 -0.021 0.000 2.888 84 V HA 0.357 4.477 4.120 0.001 0.000 0.309 84 V C -1.516 174.576 176.094 -0.003 0.000 1.114 84 V CA -0.807 61.467 62.300 -0.043 0.000 0.940 84 V CB 2.197 33.954 31.823 -0.110 0.000 1.021 84 V HN -0.108 nan 8.190 nan 0.000 0.426 85 L N 5.854 127.066 121.223 -0.019 0.000 2.334 85 L HA 0.677 5.018 4.340 0.001 0.000 0.275 85 L C -0.318 176.483 176.870 -0.114 0.000 1.036 85 L CA -0.551 54.301 54.840 0.019 0.000 0.807 85 L CB 1.773 43.828 42.059 -0.006 0.000 1.231 85 L HN 0.734 nan 8.230 nan 0.000 0.438 86 M N 4.383 123.850 119.600 -0.222 0.000 2.151 86 M HA 0.563 5.044 4.480 0.001 0.000 0.290 86 M C -0.939 174.926 176.300 -0.724 0.000 0.965 86 M CA -0.234 54.853 55.300 -0.355 0.000 0.930 86 M CB 1.204 33.672 32.600 -0.221 0.000 1.560 86 M HN 0.887 nan 8.290 nan 0.000 0.438 87 C N 0.353 119.284 119.300 -0.616 0.000 3.336 87 C HA 0.901 5.361 4.460 0.001 0.000 0.339 87 C C 0.407 175.214 174.990 -0.305 0.000 1.468 87 C CA -0.273 58.355 59.018 -0.648 0.000 1.287 87 C CB 1.367 28.571 27.740 -0.894 0.000 1.682 87 C HN 0.928 nan 8.230 nan 0.000 0.451 88 T N -0.922 113.520 114.554 -0.187 0.000 2.828 88 T HA 0.348 4.699 4.350 0.001 0.000 0.290 88 T C 1.156 175.807 174.700 -0.082 0.000 1.019 88 T CA 0.074 62.111 62.100 -0.105 0.000 1.031 88 T CB 0.610 69.465 68.868 -0.021 0.000 1.001 88 T HN 1.109 nan 8.240 nan 0.000 0.531 89 R N 0.464 120.925 120.500 -0.065 0.000 2.115 89 R HA 0.072 4.412 4.340 0.001 0.000 0.226 89 R C 2.283 178.572 176.300 -0.018 0.000 1.100 89 R CA 1.233 57.305 56.100 -0.047 0.000 0.980 89 R CB -1.165 29.108 30.300 -0.045 0.000 0.875 89 R HN 0.707 nan 8.270 nan 0.000 0.445 90 G N 1.959 110.757 108.800 -0.003 0.000 2.421 90 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 90 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 90 G C 1.487 176.406 174.900 0.032 0.000 1.171 90 G CA 0.611 45.721 45.100 0.017 0.000 0.775 90 G HN 0.149 nan 8.290 nan 0.000 0.543 91 I N 0.436 121.032 120.570 0.043 0.000 2.252 91 I HA -0.061 4.109 4.170 0.001 0.000 0.245 91 I C 2.691 178.859 176.117 0.085 0.000 1.102 91 I CA 0.754 62.105 61.300 0.086 0.000 1.385 91 I CB -0.853 37.225 38.000 0.130 0.000 1.064 91 I HN 0.149 nan 8.210 nan 0.000 0.414 92 L N 1.101 122.346 121.223 0.038 0.000 1.990 92 L HA -0.222 4.118 4.340 0.001 0.000 0.213 92 L C 2.755 179.636 176.870 0.017 0.000 1.072 92 L CA 1.919 56.768 54.840 0.014 0.000 0.755 92 L CB -0.566 41.470 42.059 -0.039 0.000 0.889 92 L HN 0.098 nan 8.230 nan 0.000 0.432 93 R N -0.778 119.729 120.500 0.012 0.000 2.075 93 R HA -0.116 4.224 4.340 0.001 0.000 0.232 93 R C 2.372 178.687 176.300 0.026 0.000 1.126 93 R CA 1.616 57.724 56.100 0.012 0.000 0.963 93 R CB -0.456 29.849 30.300 0.007 0.000 0.858 93 R HN 0.664 nan 8.270 nan 0.000 0.435 94 S N 0.019 115.742 115.700 0.037 0.000 2.371 94 S HA -0.070 4.401 4.470 0.001 0.000 0.224 94 S C 1.856 176.490 174.600 0.056 0.000 1.029 94 S CA 1.161 59.387 58.200 0.043 0.000 0.978 94 S CB -0.003 63.224 63.200 0.045 0.000 0.833 94 S HN 0.269 nan 8.310 nan 0.000 0.466 95 V N -1.933 118.029 119.914 0.080 0.000 3.382 95 V HA 0.518 4.639 4.120 0.001 0.000 0.296 95 V C -0.193 175.992 176.094 0.151 0.000 1.529 95 V CA -0.634 61.728 62.300 0.103 0.000 1.048 95 V CB 0.198 32.084 31.823 0.105 0.000 0.878 95 V HN 0.244 nan 8.190 nan 0.000 0.442 96 V N 2.923 122.909 119.914 0.120 0.000 2.350 96 V HA 0.490 4.611 4.120 0.001 0.000 0.276 96 V C -2.418 173.701 176.094 0.042 0.000 1.028 96 V CA -1.715 60.633 62.300 0.080 0.000 0.860 96 V CB 1.069 32.862 31.823 -0.050 0.000 0.990 96 V HN 0.280 nan 8.190 nan 0.000 0.453 97 P HA 0.234 nan 4.420 nan 0.000 0.276 97 P C -2.089 175.215 177.300 0.008 0.000 1.235 97 P CA -1.426 61.706 63.100 0.053 0.000 0.772 97 P CB 0.498 32.251 31.700 0.088 0.000 0.871 98 P HA -0.219 nan 4.420 nan 0.000 0.216 98 P C 1.096 178.392 177.300 -0.007 0.000 1.150 98 P CA 1.624 64.717 63.100 -0.011 0.000 0.843 98 P CB -0.289 31.409 31.700 -0.003 0.000 0.787 99 A N -1.048 121.777 122.820 0.009 0.000 2.216 99 A HA -0.104 4.216 4.320 0.001 0.000 0.214 99 A C 1.881 179.476 177.584 0.018 0.000 1.160 99 A CA 1.548 53.593 52.037 0.014 0.000 0.725 99 A CB -1.683 17.330 19.000 0.021 0.000 0.784 99 A HN 0.200 nan 8.150 nan 0.000 0.472 100 T N 0.203 114.768 114.554 0.017 0.000 2.946 100 T HA -0.156 4.194 4.350 0.001 0.000 0.271 100 T C 1.058 175.758 174.700 0.001 0.000 1.104 100 T CA 1.015 63.132 62.100 0.029 0.000 1.114 100 T CB -0.532 68.314 68.868 -0.037 0.000 0.867 100 T HN 0.666 nan 8.240 nan 0.000 0.513 101 N N 0.839 119.532 118.700 -0.013 0.000 2.708 101 N HA -0.181 4.559 4.740 0.001 0.000 0.251 101 N C -0.260 175.240 175.510 -0.017 0.000 1.017 101 N CA 0.481 53.525 53.050 -0.011 0.000 0.742 101 N CB -0.729 37.759 38.487 0.002 0.000 0.943 101 N HN 0.439 nan 8.380 nan 0.000 0.539 102 R N -0.190 120.286 120.500 -0.040 0.000 2.740 102 R HA 0.609 4.949 4.340 0.001 0.000 0.282 102 R C -2.426 173.842 176.300 -0.053 0.000 0.969 102 R CA -1.906 54.170 56.100 -0.039 0.000 0.918 102 R CB 1.120 31.396 30.300 -0.039 0.000 1.175 102 R HN -0.047 nan 8.270 nan 0.000 0.464 103 P HA 0.040 nan 4.420 nan 0.000 0.268 103 P C -1.185 176.074 177.300 -0.069 0.000 1.205 103 P CA -0.381 62.690 63.100 -0.048 0.000 0.771 103 P CB 0.818 32.492 31.700 -0.043 0.000 0.858 104 V N 1.232 121.100 119.914 -0.077 0.000 2.680 104 V HA 0.573 4.693 4.120 0.001 0.000 0.309 104 V C -0.713 175.322 176.094 -0.098 0.000 1.052 104 V CA -0.884 61.356 62.300 -0.100 0.000 0.908 104 V CB 2.311 34.063 31.823 -0.118 0.000 1.001 104 V HN 0.167 nan 8.190 nan 0.000 0.431 105 V N 6.261 126.104 119.914 -0.119 0.000 2.311 105 V HA 0.384 4.505 4.120 0.001 0.000 0.275 105 V C 0.232 176.239 176.094 -0.144 0.000 1.022 105 V CA -0.398 61.834 62.300 -0.115 0.000 0.830 105 V CB 1.122 32.879 31.823 -0.111 0.000 1.012 105 V HN 0.841 nan 8.190 nan 0.000 0.452 106 L N 5.061 126.208 121.223 -0.127 0.000 2.367 106 L HA 0.385 4.725 4.340 0.001 0.000 0.275 106 L C 0.766 177.541 176.870 -0.158 0.000 1.129 106 L CA -0.349 54.406 54.840 -0.142 0.000 0.839 106 L CB 0.797 42.790 42.059 -0.111 0.000 1.133 106 L HN 0.654 nan 8.230 nan 0.000 0.453 107 R N 3.876 124.259 120.500 -0.194 0.000 2.296 107 R HA 0.306 4.646 4.340 0.001 0.000 0.323 107 R C -0.026 176.129 176.300 -0.242 0.000 1.067 107 R CA 0.352 56.307 56.100 -0.242 0.000 0.946 107 R CB 0.954 31.078 30.300 -0.295 0.000 0.991 107 R HN 0.633 nan 8.270 nan 0.000 0.448 108 A N 3.351 126.034 122.820 -0.227 0.000 2.564 108 A HA 0.259 4.580 4.320 0.001 0.000 0.279 108 A C -0.275 177.198 177.584 -0.184 0.000 1.232 108 A CA 0.053 51.985 52.037 -0.175 0.000 0.950 108 A CB -0.084 18.843 19.000 -0.122 0.000 1.138 108 A HN 0.803 nan 8.150 nan 0.000 0.526 109 S N -1.611 113.921 115.700 -0.280 0.000 2.689 109 S HA 0.945 5.415 4.470 0.001 0.000 0.306 109 S C 0.159 174.572 174.600 -0.312 0.000 1.104 109 S CA -0.128 57.936 58.200 -0.227 0.000 0.973 109 S CB 1.964 65.061 63.200 -0.172 0.000 1.121 109 S HN 1.477 nan 8.310 nan 0.000 0.523 110 G N -0.773 107.974 108.800 -0.087 0.000 2.356 110 G HA2 0.614 4.574 3.960 0.001 0.000 0.281 110 G HA3 0.614 4.574 3.960 0.001 0.000 0.281 110 G C 0.016 174.991 174.900 0.124 0.000 1.246 110 G CA 0.240 45.401 45.100 0.103 0.000 0.889 110 G HN 2.085 nan 8.290 nan 0.000 0.486 111 A N -1.142 121.763 122.820 0.143 0.000 3.080 111 A HA -0.094 4.226 4.320 0.001 0.000 0.254 111 A C 0.432 178.055 177.584 0.066 0.000 1.277 111 A CA 1.910 53.993 52.037 0.076 0.000 1.065 111 A CB -2.539 16.473 19.000 0.020 0.000 1.160 111 A HN 2.469 nan 8.150 nan 0.000 0.886 112 N N 0.204 118.982 118.700 0.129 0.000 2.459 112 N HA 0.793 5.533 4.740 0.001 0.000 0.288 112 N C -0.361 175.247 175.510 0.164 0.000 1.186 112 N CA 0.031 53.137 53.050 0.094 0.000 0.917 112 N CB 1.401 39.914 38.487 0.044 0.000 1.219 112 N HN 0.684 nan 8.380 nan 0.000 0.525 113 S N -0.975 114.807 115.700 0.136 0.000 2.632 113 S HA 0.418 4.888 4.470 0.001 0.000 0.289 113 S C 1.193 175.891 174.600 0.164 0.000 1.115 113 S CA -1.002 57.283 58.200 0.141 0.000 0.889 113 S CB 0.946 64.190 63.200 0.073 0.000 1.116 113 S HN 0.686 nan 8.310 nan 0.000 0.486 114 I N -1.316 119.326 120.570 0.120 0.000 3.334 114 I HA 0.125 4.295 4.170 0.001 0.000 0.282 114 I C 0.704 176.860 176.117 0.065 0.000 1.313 114 I CA 0.877 62.240 61.300 0.105 0.000 1.396 114 I CB -0.554 37.455 38.000 0.015 0.000 1.054 114 I HN 0.478 nan 8.210 nan 0.000 0.495 115 L N 1.165 122.420 121.223 0.052 0.000 2.567 115 L HA 0.408 4.748 4.340 0.001 0.000 0.225 115 L C 1.125 178.019 176.870 0.040 0.000 1.119 115 L CA 0.128 54.990 54.840 0.037 0.000 0.871 115 L CB -0.261 41.815 42.059 0.028 0.000 1.036 115 L HN 0.439 nan 8.230 nan 0.000 0.459 116 A N -0.312 122.538 122.820 0.050 0.000 2.525 116 A HA 0.470 4.790 4.320 0.001 0.000 0.291 116 A C -0.881 176.731 177.584 0.047 0.000 1.268 116 A CA -0.499 51.565 52.037 0.044 0.000 0.712 116 A CB 0.779 19.800 19.000 0.036 0.000 1.320 116 A HN 0.035 nan 8.150 nan 0.000 0.456 117 E N -0.281 119.950 120.200 0.052 0.000 2.480 117 E HA 0.117 4.468 4.350 0.001 0.000 0.258 117 E C 0.596 177.192 176.600 -0.006 0.000 0.984 117 E CA 0.096 56.529 56.400 0.055 0.000 0.930 117 E CB 0.456 30.252 29.700 0.161 0.000 0.936 117 E HN 0.649 nan 8.360 nan 0.000 0.466 118 L N 3.977 125.175 121.223 -0.043 0.000 2.093 118 L HA -0.111 4.230 4.340 0.001 0.000 0.208 118 L C 1.843 178.478 176.870 -0.391 0.000 1.085 118 L CA 2.283 57.050 54.840 -0.121 0.000 0.755 118 L CB -0.506 41.519 42.059 -0.057 0.000 0.904 118 L HN 0.696 nan 8.230 nan 0.000 0.435 119 S N -1.224 114.155 115.700 -0.535 0.000 2.607 119 S HA -0.005 4.465 4.470 0.001 0.000 0.224 119 S C 1.066 175.430 174.600 -0.392 0.000 0.969 119 S CA 0.034 57.586 58.200 -1.080 0.000 0.927 119 S CB -1.003 61.766 63.200 -0.718 0.000 0.772 119 S HN 0.503 nan 8.310 nan 0.000 0.533 120 N N 2.901 121.426 118.700 -0.292 0.000 2.895 120 N HA 0.190 4.930 4.740 0.001 0.000 0.277 120 N C -0.757 174.599 175.510 -0.258 0.000 1.185 120 N CA 0.094 52.832 53.050 -0.520 0.000 1.106 120 N CB -0.185 37.926 38.487 -0.628 0.000 1.422 120 N HN 0.553 nan 8.380 nan 0.000 0.521 121 E N 0.147 120.279 120.200 -0.113 0.000 2.244 121 E HA 0.755 5.106 4.350 0.001 0.000 0.266 121 E C -0.986 175.604 176.600 -0.016 0.000 0.914 121 E CA -1.075 55.329 56.400 0.007 0.000 0.794 121 E CB 1.806 31.594 29.700 0.146 0.000 1.210 121 E HN 0.446 nan 8.360 nan 0.000 0.414 122 A N 1.271 124.083 122.820 -0.013 0.000 2.486 122 A HA 0.552 4.872 4.320 0.001 0.000 0.289 122 A C -0.838 176.729 177.584 -0.029 0.000 1.176 122 A CA -0.638 51.386 52.037 -0.022 0.000 0.757 122 A CB 1.123 20.107 19.000 -0.027 0.000 1.337 122 A HN 0.356 nan 8.150 nan 0.000 0.423 123 V N 0.847 120.742 119.914 -0.033 0.000 2.572 123 V HA 0.349 4.470 4.120 0.001 0.000 0.291 123 V C 1.230 177.296 176.094 -0.047 0.000 1.039 123 V CA 1.025 63.297 62.300 -0.047 0.000 1.055 123 V CB 1.036 32.834 31.823 -0.042 0.000 0.969 123 V HN 1.191 nan 8.190 nan 0.000 0.482 124 A N 5.824 128.604 122.820 -0.067 0.000 2.390 124 A HA 0.601 4.921 4.320 0.001 0.000 0.232 124 A C -0.005 177.546 177.584 -0.054 0.000 1.233 124 A CA 0.187 52.188 52.037 -0.060 0.000 0.907 124 A CB -0.062 18.885 19.000 -0.087 0.000 0.967 124 A HN 0.939 nan 8.150 nan 0.000 0.512 125 L N -3.654 117.536 121.223 -0.055 0.000 2.724 125 L HA 0.601 4.941 4.340 0.001 0.000 0.258 125 L C -0.441 176.404 176.870 -0.041 0.000 0.967 125 L CA -1.070 53.743 54.840 -0.044 0.000 0.891 125 L CB 0.545 42.574 42.059 -0.050 0.000 1.456 125 L HN 0.101 nan 8.230 nan 0.000 0.416 126 S N 0.866 116.547 115.700 -0.031 0.000 2.580 126 S HA 0.402 4.872 4.470 0.001 0.000 0.274 126 S C 1.056 175.638 174.600 -0.030 0.000 1.329 126 S CA 0.003 58.187 58.200 -0.028 0.000 1.036 126 S CB 0.846 64.034 63.200 -0.021 0.000 0.919 126 S HN 0.943 nan 8.310 nan 0.000 0.515 127 M N 1.462 121.046 119.600 -0.028 0.000 2.267 127 M HA -0.091 4.389 4.480 0.001 0.000 0.263 127 M C 1.438 177.725 176.300 -0.023 0.000 1.063 127 M CA 1.963 57.247 55.300 -0.027 0.000 1.090 127 M CB -1.075 31.511 32.600 -0.024 0.000 1.392 127 M HN 0.956 nan 8.290 nan 0.000 0.422 128 D N -0.287 120.101 120.400 -0.019 0.000 2.106 128 D HA -0.254 4.386 4.640 0.001 0.000 0.191 128 D C 1.663 177.953 176.300 -0.017 0.000 0.997 128 D CA 2.063 56.054 54.000 -0.016 0.000 0.834 128 D CB -0.303 40.488 40.800 -0.014 0.000 0.956 128 D HN 0.516 nan 8.370 nan 0.000 0.448 129 D N -1.020 119.368 120.400 -0.020 0.000 2.183 129 D HA 0.033 4.673 4.640 0.001 0.000 0.203 129 D C 1.968 178.252 176.300 -0.026 0.000 0.969 129 D CA 1.284 55.271 54.000 -0.022 0.000 0.842 129 D CB -0.392 40.394 40.800 -0.023 0.000 0.957 129 D HN 0.282 nan 8.370 nan 0.000 0.484 130 A N -0.092 122.709 122.820 -0.031 0.000 1.908 130 A HA -0.142 4.178 4.320 0.001 0.000 0.218 130 A C 2.475 180.042 177.584 -0.028 0.000 1.181 130 A CA 1.522 53.537 52.037 -0.036 0.000 0.627 130 A CB -0.767 18.209 19.000 -0.040 0.000 0.818 130 A HN 0.206 nan 8.150 nan 0.000 0.445 131 V N -0.223 119.678 119.914 -0.021 0.000 2.453 131 V HA -0.193 3.927 4.120 0.001 0.000 0.247 131 V C 2.598 178.685 176.094 -0.013 0.000 1.048 131 V CA 2.049 64.341 62.300 -0.014 0.000 1.049 131 V CB -0.726 31.091 31.823 -0.010 0.000 0.672 131 V HN 0.680 nan 8.190 nan 0.000 0.457 132 R N -0.162 120.329 120.500 -0.014 0.000 2.159 132 R HA -0.099 4.241 4.340 0.001 0.000 0.237 132 R C 1.806 178.097 176.300 -0.014 0.000 1.131 132 R CA 1.391 57.483 56.100 -0.013 0.000 0.982 132 R CB -0.129 30.164 30.300 -0.013 0.000 0.868 132 R HN 0.446 nan 8.270 nan 0.000 0.453 133 L N 0.616 121.827 121.223 -0.020 0.000 2.628 133 L HA 0.092 4.432 4.340 0.001 0.000 0.229 133 L C 0.125 176.979 176.870 -0.025 0.000 1.137 133 L CA -0.176 54.649 54.840 -0.025 0.000 0.909 133 L CB -0.049 41.990 42.059 -0.034 0.000 1.137 133 L HN 0.293 nan 8.230 nan 0.000 0.470 134 N N 0.370 119.059 118.700 -0.018 0.000 2.740 134 N HA -0.176 4.565 4.740 0.001 0.000 0.248 134 N C -0.216 175.281 175.510 -0.021 0.000 1.062 134 N CA 0.576 53.618 53.050 -0.014 0.000 0.704 134 N CB -0.954 37.526 38.487 -0.011 0.000 0.968 134 N HN 0.188 nan 8.380 nan 0.000 0.547 135 S N -0.664 115.019 115.700 -0.028 0.000 2.585 135 S HA 0.155 4.625 4.470 0.001 0.000 0.273 135 S C 1.460 176.042 174.600 -0.029 0.000 1.339 135 S CA -0.214 57.962 58.200 -0.038 0.000 1.028 135 S CB 1.292 64.464 63.200 -0.047 0.000 0.906 135 S HN 0.472 nan 8.310 nan 0.000 0.528 136 C N 1.432 120.711 119.300 -0.035 0.000 2.590 136 C HA 0.611 5.071 4.460 0.001 0.000 0.272 136 C C 1.184 176.162 174.990 -0.021 0.000 1.338 136 C CA 0.296 59.300 59.018 -0.023 0.000 1.746 136 C CB -1.467 26.256 27.740 -0.028 0.000 2.020 136 C HN 0.922 nan 8.230 nan 0.000 0.531 137 A N -0.368 122.431 122.820 -0.036 0.000 2.567 137 A HA 0.610 4.931 4.320 0.001 0.000 0.291 137 A C -1.270 176.281 177.584 -0.055 0.000 1.048 137 A CA -0.145 51.871 52.037 -0.034 0.000 0.661 137 A CB 0.403 19.391 19.000 -0.020 0.000 1.288 137 A HN 0.597 nan 8.150 nan 0.000 0.424 138 V N -2.054 117.826 119.914 -0.055 0.000 2.769 138 V HA 1.002 5.122 4.120 0.001 0.000 0.312 138 V C 0.076 176.122 176.094 -0.080 0.000 1.061 138 V CA -0.257 61.999 62.300 -0.074 0.000 0.931 138 V CB 1.134 32.917 31.823 -0.068 0.000 1.010 138 V HN 2.355 nan 8.190 nan 0.000 0.433 139 A N 2.485 125.241 122.820 -0.107 0.000 2.386 139 A HA 1.072 5.393 4.320 0.001 0.000 0.311 139 A C -0.204 177.296 177.584 -0.141 0.000 1.068 139 A CA -0.168 51.801 52.037 -0.114 0.000 0.743 139 A CB 1.750 20.678 19.000 -0.121 0.000 1.258 139 A HN 2.381 nan 8.150 nan 0.000 0.429 140 A N 1.105 123.849 122.820 -0.127 0.000 2.566 140 A HA 0.755 5.076 4.320 0.001 0.000 0.292 140 A C -1.214 176.287 177.584 -0.137 0.000 1.112 140 A CA -0.608 51.346 52.037 -0.139 0.000 0.707 140 A CB 1.231 20.166 19.000 -0.107 0.000 1.302 140 A HN 0.715 nan 8.150 nan 0.000 0.409 141 Q N 0.280 119.988 119.800 -0.153 0.000 2.230 141 Q HA 0.494 4.835 4.340 0.001 0.000 0.253 141 Q C -0.818 175.009 176.000 -0.289 0.000 0.919 141 Q CA -0.441 55.202 55.803 -0.265 0.000 0.908 141 Q CB 2.092 30.608 28.738 -0.372 0.000 1.245 141 Q HN 0.694 nan 8.270 nan 0.000 0.437 142 V N 3.191 122.913 119.914 -0.320 0.000 2.628 142 V HA 0.423 4.543 4.120 0.001 0.000 0.306 142 V C -1.631 174.286 176.094 -0.294 0.000 1.045 142 V CA -0.469 61.718 62.300 -0.189 0.000 0.905 142 V CB 1.223 33.000 31.823 -0.077 0.000 0.997 142 V HN 0.726 nan 8.190 nan 0.000 0.436 143 Y N 6.462 126.823 120.300 0.101 0.000 2.658 143 Y HA 0.487 5.037 4.550 0.000 0.000 0.362 143 Y C 0.404 176.392 175.900 0.146 0.000 1.017 143 Y CA -1.019 57.165 58.100 0.139 0.000 1.134 143 Y CB 0.492 39.030 38.460 0.130 0.000 1.144 143 Y HN 0.395 nan 8.280 nan 0.000 0.655 144 I N 1.022 121.742 120.570 0.251 0.000 2.815 144 I HA 0.035 4.205 4.170 0.001 0.000 0.291 144 I C 1.482 177.773 176.117 0.291 0.000 1.209 144 I CA 1.156 62.583 61.300 0.213 0.000 1.431 144 I CB -0.009 38.048 38.000 0.095 0.000 1.351 144 I HN 0.839 nan 8.210 nan 0.000 0.585 145 G N 4.485 113.406 108.800 0.201 0.000 2.267 145 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 145 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 145 G C 0.531 175.493 174.900 0.103 0.000 0.998 145 G CA 0.441 45.632 45.100 0.151 0.000 0.620 145 G HN 0.609 nan 8.290 nan 0.000 0.529 146 S N -0.422 115.363 115.700 0.141 0.000 2.655 146 S HA 0.457 4.927 4.470 0.001 0.000 0.265 146 S C 1.254 175.862 174.600 0.014 0.000 1.240 146 S CA 0.358 58.603 58.200 0.075 0.000 0.986 146 S CB 1.698 64.950 63.200 0.086 0.000 0.985 146 S HN 0.483 nan 8.310 nan 0.000 0.562 147 E N -0.273 119.885 120.200 -0.070 0.000 2.110 147 E HA -0.180 4.170 4.350 0.001 0.000 0.193 147 E C -0.139 176.253 176.600 -0.346 0.000 0.988 147 E CA 1.387 57.644 56.400 -0.238 0.000 0.804 147 E CB -0.061 29.425 29.700 -0.356 0.000 0.745 147 E HN 0.706 nan 8.360 nan 0.000 0.458 148 Y N 0.625 120.929 120.300 0.007 0.000 2.801 148 Y HA 0.176 4.726 4.550 0.001 0.000 0.318 148 Y C 1.386 177.353 175.900 0.112 0.000 1.073 148 Y CA -0.237 57.890 58.100 0.044 0.000 1.360 148 Y CB 0.224 38.682 38.460 -0.004 0.000 1.220 148 Y HN 0.145 nan 8.280 nan 0.000 0.536 149 E N -0.119 120.206 120.200 0.207 0.000 2.110 149 E HA -0.303 4.047 4.350 0.001 0.000 0.193 149 E C 1.561 178.291 176.600 0.216 0.000 0.988 149 E CA 1.518 58.054 56.400 0.227 0.000 0.804 149 E CB 0.057 29.861 29.700 0.174 0.000 0.745 149 E HN 0.700 nan 8.360 nan 0.000 0.458 150 H N 0.422 119.556 119.070 0.107 0.000 2.293 150 H HA -0.137 4.419 4.556 0.001 0.000 0.300 150 H C 2.171 177.559 175.328 0.099 0.000 1.082 150 H CA 2.370 58.468 56.048 0.085 0.000 1.308 150 H CB -0.163 29.637 29.762 0.063 0.000 1.375 150 H HN 0.082 nan 8.280 nan 0.000 0.495 151 Q N 0.487 120.374 119.800 0.144 0.000 2.135 151 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 151 Q C 2.580 178.607 176.000 0.044 0.000 0.981 151 Q CA 2.070 57.914 55.803 0.068 0.000 0.856 151 Q CB -0.629 28.208 28.738 0.165 0.000 0.902 151 Q HN 0.629 nan 8.270 nan 0.000 0.425 152 S N -0.808 114.968 115.700 0.127 0.000 2.368 152 S HA -0.143 4.328 4.470 0.001 0.000 0.225 152 S C 2.008 176.626 174.600 0.030 0.000 1.030 152 S CA 1.363 59.641 58.200 0.129 0.000 0.999 152 S CB -0.611 62.749 63.200 0.267 0.000 0.844 152 S HN 0.446 nan 8.310 nan 0.000 0.459 153 I N 1.609 122.179 120.570 0.000 0.000 2.286 153 I HA -0.093 4.078 4.170 0.001 0.000 0.245 153 I C 2.772 178.843 176.117 -0.078 0.000 1.104 153 I CA 1.121 62.398 61.300 -0.039 0.000 1.397 153 I CB -0.296 37.682 38.000 -0.036 0.000 1.072 153 I HN 0.227 nan 8.210 nan 0.000 0.417 154 K N 0.786 121.103 120.400 -0.138 0.000 2.074 154 K HA -0.214 4.106 4.320 0.001 0.000 0.209 154 K C 1.933 178.489 176.600 -0.073 0.000 1.048 154 K CA 1.661 57.866 56.287 -0.136 0.000 0.926 154 K CB -0.271 32.119 32.500 -0.185 0.000 0.713 154 K HN 0.296 nan 8.250 nan 0.000 0.444 155 N N 1.034 119.703 118.700 -0.052 0.000 2.043 155 N HA -0.170 4.570 4.740 0.001 0.000 0.193 155 N C 1.729 177.212 175.510 -0.046 0.000 1.037 155 N CA 1.129 54.156 53.050 -0.040 0.000 0.851 155 N CB -0.307 38.165 38.487 -0.025 0.000 1.027 155 N HN 0.090 nan 8.380 nan 0.000 0.422 156 I N 1.325 121.868 120.570 -0.047 0.000 2.208 156 I HA -0.187 3.984 4.170 0.001 0.000 0.245 156 I C 2.287 178.377 176.117 -0.044 0.000 1.097 156 I CA 0.745 62.016 61.300 -0.048 0.000 1.363 156 I CB -0.984 36.988 38.000 -0.047 0.000 1.051 156 I HN 0.106 nan 8.210 nan 0.000 0.413 157 I N 0.477 121.019 120.570 -0.046 0.000 2.163 157 I HA -0.378 3.793 4.170 0.001 0.000 0.243 157 I C 2.752 178.847 176.117 -0.036 0.000 1.085 157 I CA 1.649 62.925 61.300 -0.041 0.000 1.347 157 I CB -0.284 37.688 38.000 -0.046 0.000 1.044 157 I HN 0.365 nan 8.210 nan 0.000 0.408 158 Q N 1.059 120.836 119.800 -0.039 0.000 2.124 158 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 158 Q C 2.262 178.243 176.000 -0.032 0.000 0.977 158 Q CA 1.557 57.340 55.803 -0.033 0.000 0.850 158 Q CB -0.129 28.589 28.738 -0.033 0.000 0.901 158 Q HN 0.522 nan 8.270 nan 0.000 0.429 159 L N 0.061 121.262 121.223 -0.037 0.000 2.093 159 L HA -0.122 4.218 4.340 0.001 0.000 0.208 159 L C 2.368 179.218 176.870 -0.033 0.000 1.085 159 L CA 0.568 55.385 54.840 -0.038 0.000 0.755 159 L CB -0.190 41.840 42.059 -0.047 0.000 0.904 159 L HN 0.177 nan 8.230 nan 0.000 0.435 160 V N -0.565 119.329 119.914 -0.032 0.000 2.358 160 V HA -0.263 3.857 4.120 0.001 0.000 0.246 160 V C 2.089 178.168 176.094 -0.024 0.000 1.047 160 V CA 1.694 63.977 62.300 -0.028 0.000 1.035 160 V CB -0.464 31.341 31.823 -0.029 0.000 0.658 160 V HN 0.387 nan 8.190 nan 0.000 0.452 161 D N 0.576 120.961 120.400 -0.024 0.000 2.116 161 D HA -0.165 4.475 4.640 0.001 0.000 0.193 161 D C 2.198 178.487 176.300 -0.018 0.000 0.998 161 D CA 1.845 55.833 54.000 -0.020 0.000 0.836 161 D CB -0.265 40.524 40.800 -0.019 0.000 0.951 161 D HN 0.440 nan 8.370 nan 0.000 0.449 162 A N 0.276 123.084 122.820 -0.020 0.000 1.929 162 A HA 0.059 4.379 4.320 0.001 0.000 0.216 162 A C 2.347 179.920 177.584 -0.018 0.000 1.176 162 A CA 1.850 53.876 52.037 -0.019 0.000 0.628 162 A CB -0.863 18.123 19.000 -0.022 0.000 0.816 162 A HN 0.302 nan 8.150 nan 0.000 0.444 163 G N -1.082 107.706 108.800 -0.021 0.000 2.422 163 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 163 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 163 G C 1.427 176.318 174.900 -0.015 0.000 1.140 163 G CA 1.084 46.172 45.100 -0.019 0.000 0.775 163 G HN 0.321 nan 8.290 nan 0.000 0.545 164 M N 0.498 120.089 119.600 -0.016 0.000 2.319 164 M HA 0.084 4.565 4.480 0.001 0.000 0.265 164 M C 2.238 178.532 176.300 -0.010 0.000 1.068 164 M CA 0.856 56.147 55.300 -0.014 0.000 1.118 164 M CB -0.631 31.960 32.600 -0.015 0.000 1.395 164 M HN 0.212 nan 8.290 nan 0.000 0.435 165 K N -0.886 119.508 120.400 -0.010 0.000 2.283 165 K HA -0.035 4.286 4.320 0.001 0.000 0.202 165 K C 1.646 178.244 176.600 -0.004 0.000 1.048 165 K CA 0.767 57.049 56.287 -0.007 0.000 0.948 165 K CB 0.298 32.793 32.500 -0.008 0.000 0.742 165 K HN 0.139 nan 8.250 nan 0.000 0.458 166 V N -0.814 119.098 119.914 -0.004 0.000 3.382 166 V HA 0.174 4.294 4.120 0.001 0.000 0.296 166 V C 0.424 176.521 176.094 0.005 0.000 1.529 166 V CA 0.665 62.965 62.300 -0.000 0.000 1.048 166 V CB 1.086 32.907 31.823 -0.004 0.000 0.878 166 V HN 0.485 nan 8.190 nan 0.000 0.442 167 G N 1.292 110.093 108.800 0.002 0.000 2.131 167 G HA2 -0.252 3.708 3.960 0.001 0.000 0.223 167 G HA3 -0.252 3.708 3.960 0.001 0.000 0.223 167 G C -0.116 174.783 174.900 -0.003 0.000 0.990 167 G CA 0.405 45.508 45.100 0.005 0.000 0.671 167 G HN 0.447 nan 8.290 nan 0.000 0.521 168 M N 1.650 121.245 119.600 -0.008 0.000 2.088 168 M HA 0.615 5.095 4.480 0.001 0.000 0.346 168 M C -2.380 173.911 176.300 -0.015 0.000 1.111 168 M CA -2.837 52.455 55.300 -0.012 0.000 1.017 168 M CB 1.276 33.866 32.600 -0.017 0.000 1.568 168 M HN -0.058 nan 8.290 nan 0.000 0.445 169 P HA 0.268 nan 4.420 nan 0.000 0.272 169 P C -1.064 176.228 177.300 -0.014 0.000 1.223 169 P CA -0.269 62.827 63.100 -0.007 0.000 0.784 169 P CB 0.627 32.336 31.700 0.014 0.000 0.923 170 T N 2.714 117.258 114.554 -0.016 0.000 2.829 170 T HA 0.512 4.862 4.350 0.001 0.000 0.280 170 T C -0.262 174.424 174.700 -0.023 0.000 0.999 170 T CA -0.395 61.688 62.100 -0.027 0.000 0.983 170 T CB 0.566 69.413 68.868 -0.034 0.000 0.968 170 T HN 0.312 nan 8.240 nan 0.000 0.446 171 M N 3.169 122.748 119.600 -0.034 0.000 2.149 171 M HA 0.641 5.121 4.480 0.001 0.000 0.342 171 M C -0.669 175.597 176.300 -0.056 0.000 1.068 171 M CA -0.816 54.464 55.300 -0.033 0.000 0.991 171 M CB 0.807 33.386 32.600 -0.035 0.000 1.596 171 M HN 0.708 nan 8.290 nan 0.000 0.439 172 A N 5.193 127.980 122.820 -0.054 0.000 2.276 172 A HA 0.665 4.985 4.320 0.001 0.000 0.316 172 A C -0.873 176.663 177.584 -0.080 0.000 1.229 172 A CA -0.609 51.386 52.037 -0.070 0.000 0.851 172 A CB 0.611 19.575 19.000 -0.060 0.000 1.165 172 A HN 0.641 nan 8.150 nan 0.000 0.513 173 V N 2.440 122.291 119.914 -0.105 0.000 2.435 173 V HA 0.490 4.610 4.120 0.001 0.000 0.290 173 V C 0.629 176.648 176.094 -0.125 0.000 1.030 173 V CA -0.345 61.886 62.300 -0.116 0.000 0.881 173 V CB 1.531 33.283 31.823 -0.117 0.000 0.983 173 V HN 0.961 nan 8.190 nan 0.000 0.445 174 T N 1.345 115.861 114.554 -0.063 0.000 2.739 174 T HA 0.587 4.937 4.350 0.001 0.000 0.298 174 T C 0.364 175.155 174.700 0.152 0.000 0.929 174 T CA -0.247 61.881 62.100 0.046 0.000 1.014 174 T CB 0.672 69.664 68.868 0.206 0.000 0.914 174 T HN 0.945 nan 8.240 nan 0.000 0.509 175 G N 2.258 111.041 108.800 -0.028 0.000 2.389 175 G HA2 0.610 4.571 3.960 0.001 0.000 0.317 175 G HA3 0.610 4.571 3.960 0.001 0.000 0.317 175 G C -0.660 174.460 174.900 0.367 0.000 1.137 175 G CA -0.735 44.441 45.100 0.126 0.000 0.870 175 G HN 0.786 nan 8.290 nan 0.000 0.496 183 D N -1.346 119.015 120.400 -0.066 0.000 2.506 183 D HA 0.022 4.663 4.640 0.001 0.000 0.254 183 D C 0.763 177.177 176.300 0.191 0.000 1.089 183 D CA -0.650 53.412 54.000 0.103 0.000 1.050 183 D CB 0.700 41.534 40.800 0.057 0.000 1.221 183 D HN -0.080 nan 8.370 nan 0.000 0.589 184 Q N 0.471 120.395 119.800 0.208 0.000 2.045 184 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 184 Q C 2.031 178.119 176.000 0.146 0.000 0.991 184 Q CA 2.213 58.147 55.803 0.217 0.000 0.851 184 Q CB -0.218 28.598 28.738 0.131 0.000 0.911 184 Q HN 0.695 nan 8.270 nan 0.000 0.418 185 R N -0.793 119.762 120.500 0.091 0.000 2.117 185 R HA -0.236 4.104 4.340 0.001 0.000 0.243 185 R C 2.265 178.588 176.300 0.037 0.000 1.143 185 R CA 1.832 57.964 56.100 0.053 0.000 0.968 185 R CB -1.128 29.199 30.300 0.046 0.000 0.863 185 R HN 0.423 nan 8.270 nan 0.000 0.444 186 Y N 0.888 121.137 120.300 -0.085 0.000 2.133 186 Y HA -0.157 4.394 4.550 0.000 0.000 0.287 186 Y C 1.753 177.570 175.900 -0.140 0.000 1.134 186 Y CA 1.699 59.695 58.100 -0.174 0.000 1.133 186 Y CB -0.495 37.757 38.460 -0.347 0.000 0.987 186 Y HN -0.013 nan 8.280 nan 0.000 0.502 187 F N -0.051 119.877 119.950 -0.037 0.000 2.269 187 F HA -0.159 4.368 4.527 0.001 0.000 0.301 187 F C 2.684 178.384 175.800 -0.166 0.000 1.082 187 F CA 1.461 59.386 58.000 -0.124 0.000 1.360 187 F CB -1.045 38.023 39.000 0.113 0.000 1.041 187 F HN 0.020 nan 8.300 nan 0.000 0.512 188 S N 0.332 116.054 115.700 0.037 0.000 2.348 188 S HA -0.191 4.280 4.470 0.001 0.000 0.221 188 S C 2.110 176.660 174.600 -0.085 0.000 1.033 188 S CA 1.235 59.421 58.200 -0.024 0.000 1.010 188 S CB -0.648 62.541 63.200 -0.018 0.000 0.891 188 S HN 0.326 nan 8.310 nan 0.000 0.442 189 L N 1.677 122.815 121.223 -0.141 0.000 1.989 189 L HA -0.133 4.207 4.340 0.001 0.000 0.211 189 L C 2.365 179.127 176.870 -0.180 0.000 1.071 189 L CA 2.148 56.895 54.840 -0.154 0.000 0.749 189 L CB -0.883 41.069 42.059 -0.177 0.000 0.890 189 L HN 0.267 nan 8.230 nan 0.000 0.431 190 A N -1.059 121.575 122.820 -0.310 0.000 1.877 190 A HA -0.245 4.075 4.320 0.001 0.000 0.216 190 A C 2.355 179.881 177.584 -0.096 0.000 1.186 190 A CA 2.715 54.616 52.037 -0.227 0.000 0.620 190 A CB -1.490 17.319 19.000 -0.318 0.000 0.822 190 A HN 0.648 nan 8.150 nan 0.000 0.443 191 T N -1.750 112.768 114.554 -0.060 0.000 2.746 191 T HA -0.185 4.165 4.350 0.001 0.000 0.267 191 T C 1.966 176.634 174.700 -0.054 0.000 1.039 191 T CA 1.556 63.632 62.100 -0.040 0.000 1.142 191 T CB -0.294 68.555 68.868 -0.032 0.000 0.866 191 T HN 0.406 nan 8.240 nan 0.000 0.444 192 R N 1.473 121.937 120.500 -0.060 0.000 2.075 192 R HA 0.171 4.511 4.340 0.001 0.000 0.232 192 R C 2.370 178.641 176.300 -0.049 0.000 1.126 192 R CA 1.190 57.256 56.100 -0.055 0.000 0.963 192 R CB -0.982 29.285 30.300 -0.055 0.000 0.858 192 R HN 0.554 nan 8.270 nan 0.000 0.435 193 I N 0.388 120.927 120.570 -0.051 0.000 2.163 193 I HA -0.258 3.913 4.170 0.001 0.000 0.243 193 I C 2.309 178.404 176.117 -0.037 0.000 1.085 193 I CA 1.453 62.730 61.300 -0.039 0.000 1.347 193 I CB -0.655 37.323 38.000 -0.037 0.000 1.044 193 I HN 0.322 nan 8.210 nan 0.000 0.408 194 A N 0.953 123.748 122.820 -0.042 0.000 1.877 194 A HA -0.172 4.148 4.320 0.001 0.000 0.216 194 A C 2.574 180.135 177.584 -0.039 0.000 1.186 194 A CA 1.997 54.010 52.037 -0.040 0.000 0.620 194 A CB -0.859 18.114 19.000 -0.044 0.000 0.822 194 A HN 0.444 nan 8.150 nan 0.000 0.443 195 A N -0.479 122.316 122.820 -0.042 0.000 1.902 195 A HA -0.169 4.151 4.320 0.001 0.000 0.217 195 A C 1.981 179.542 177.584 -0.038 0.000 1.181 195 A CA 2.081 54.092 52.037 -0.042 0.000 0.623 195 A CB -0.501 18.470 19.000 -0.048 0.000 0.818 195 A HN 0.617 nan 8.150 nan 0.000 0.443 196 E N -1.146 119.033 120.200 -0.036 0.000 2.106 196 E HA -0.158 4.192 4.350 0.001 0.000 0.192 196 E C 1.917 178.501 176.600 -0.027 0.000 0.984 196 E CA 1.294 57.675 56.400 -0.031 0.000 0.806 196 E CB -0.180 29.503 29.700 -0.029 0.000 0.750 196 E HN 0.369 nan 8.360 nan 0.000 0.458 197 M N -1.095 118.488 119.600 -0.028 0.000 2.213 197 M HA 0.040 4.520 4.480 0.001 0.000 0.263 197 M C 1.619 177.903 176.300 -0.027 0.000 1.062 197 M CA 1.763 57.047 55.300 -0.026 0.000 1.105 197 M CB -0.296 32.286 32.600 -0.029 0.000 1.385 197 M HN 0.392 nan 8.290 nan 0.000 0.417 198 G N -1.897 106.885 108.800 -0.030 0.000 2.559 198 G HA2 0.060 4.020 3.960 0.001 0.000 0.202 198 G HA3 0.060 4.020 3.960 0.001 0.000 0.202 198 G C 0.210 175.092 174.900 -0.030 0.000 0.992 198 G CA -0.100 44.983 45.100 -0.029 0.000 0.764 198 G HN 0.732 nan 8.290 nan 0.000 0.525 199 A N 0.248 123.048 122.820 -0.033 0.000 2.520 199 A HA 0.566 4.887 4.320 0.001 0.000 0.245 199 A C 1.228 178.795 177.584 -0.029 0.000 1.072 199 A CA 1.056 53.074 52.037 -0.032 0.000 0.761 199 A CB 0.441 19.420 19.000 -0.036 0.000 1.004 199 A HN 0.333 nan 8.150 nan 0.000 0.499 200 Q N 1.005 120.792 119.800 -0.021 0.000 2.269 200 Q HA 0.235 4.575 4.340 0.001 0.000 0.201 200 Q C -0.170 175.823 176.000 -0.012 0.000 0.946 200 Q CA 1.097 56.888 55.803 -0.020 0.000 0.877 200 Q CB 0.116 28.849 28.738 -0.008 0.000 0.963 200 Q HN 0.797 nan 8.270 nan 0.000 0.472 201 I N 0.622 121.199 120.570 0.012 0.000 2.509 201 I HA 0.319 4.489 4.170 0.001 0.000 0.293 201 I C -0.874 175.250 176.117 0.012 0.000 1.020 201 I CA -1.001 60.326 61.300 0.045 0.000 1.088 201 I CB 1.991 40.069 38.000 0.131 0.000 1.267 201 I HN -0.097 nan 8.210 nan 0.000 0.430 202 I N 4.969 125.543 120.570 0.006 0.000 2.404 202 I HA 0.385 4.555 4.170 0.001 0.000 0.293 202 I C -0.165 175.942 176.117 -0.016 0.000 0.992 202 I CA -0.637 60.652 61.300 -0.019 0.000 1.149 202 I CB 1.614 39.592 38.000 -0.035 0.000 1.315 202 I HN 0.589 nan 8.210 nan 0.000 0.446 203 K N 3.891 124.261 120.400 -0.050 0.000 2.323 203 K HA 0.665 4.985 4.320 0.001 0.000 0.259 203 K C -0.675 175.829 176.600 -0.160 0.000 0.947 203 K CA -0.194 56.043 56.287 -0.083 0.000 0.819 203 K CB 1.793 34.237 32.500 -0.093 0.000 1.109 203 K HN 0.772 nan 8.250 nan 0.000 0.429 204 T N 1.846 116.273 114.554 -0.211 0.000 2.671 204 T HA 0.398 4.748 4.350 0.001 0.000 0.300 204 T C -1.712 172.704 174.700 -0.473 0.000 1.238 204 T CA -0.544 61.349 62.100 -0.345 0.000 1.020 204 T CB 0.295 69.050 68.868 -0.189 0.000 1.503 204 T HN 0.365 nan 8.240 nan 0.000 0.497 205 Y N 0.673 120.754 120.300 -0.364 0.000 2.376 205 Y HA 0.559 5.109 4.550 0.000 0.000 0.325 205 Y C -0.039 175.708 175.900 -0.254 0.000 1.199 205 Y CA -0.726 57.197 58.100 -0.295 0.000 1.206 205 Y CB 0.685 38.952 38.460 -0.321 0.000 1.229 205 Y HN 0.623 nan 8.280 nan 0.000 0.480 206 Y N 1.213 121.465 120.300 -0.079 0.000 2.336 206 Y HA 0.494 5.044 4.550 0.001 0.000 0.331 206 Y C -0.806 175.039 175.900 -0.092 0.000 1.211 206 Y CA -0.329 57.582 58.100 -0.315 0.000 1.346 206 Y CB 0.680 38.900 38.460 -0.401 0.000 1.271 206 Y HN 0.359 nan 8.280 nan 0.000 0.538 207 V N 6.462 125.798 119.914 -0.964 0.000 2.638 207 V HA 0.135 4.256 4.120 0.001 0.000 0.306 207 V C 0.270 176.027 176.094 -0.563 0.000 1.052 207 V CA -0.591 61.480 62.300 -0.383 0.000 0.885 207 V CB 1.832 33.681 31.823 0.043 0.000 0.999 207 V HN 0.955 nan 8.190 nan 0.000 0.424 208 E N 2.553 122.711 120.200 -0.070 0.000 2.204 208 E HA -0.044 4.307 4.350 0.001 0.000 0.194 208 E C 0.814 177.455 176.600 0.068 0.000 0.989 208 E CA 0.887 57.351 56.400 0.108 0.000 0.824 208 E CB 0.317 30.115 29.700 0.162 0.000 0.756 208 E HN 0.409 nan 8.360 nan 0.000 0.477 209 K N -0.825 119.601 120.400 0.043 0.000 2.413 209 K HA 0.307 4.627 4.320 0.001 0.000 0.257 209 K C -0.362 176.275 176.600 0.063 0.000 0.946 209 K CA 0.283 56.607 56.287 0.062 0.000 0.823 209 K CB 1.406 33.944 32.500 0.065 0.000 1.109 209 K HN 0.178 nan 8.250 nan 0.000 0.427 210 G N 4.049 112.892 108.800 0.072 0.000 2.141 210 G HA2 -0.275 3.686 3.960 0.001 0.000 0.231 210 G HA3 -0.275 3.686 3.960 0.001 0.000 0.231 210 G C 0.340 175.284 174.900 0.074 0.000 0.984 210 G CA 0.154 45.294 45.100 0.068 0.000 0.660 210 G HN 0.686 nan 8.290 nan 0.000 0.525 211 F N 1.589 121.476 119.950 -0.106 0.000 2.192 211 F HA -0.053 4.474 4.527 0.001 0.000 0.301 211 F C 2.409 178.177 175.800 -0.052 0.000 1.079 211 F CA 2.451 60.367 58.000 -0.141 0.000 1.303 211 F CB 0.039 38.863 39.000 -0.295 0.000 1.024 211 F HN 0.441 nan 8.300 nan 0.000 0.494 212 E N -0.085 120.109 120.200 -0.009 0.000 2.085 212 E HA -0.268 4.082 4.350 0.001 0.000 0.194 212 E C 2.292 178.809 176.600 -0.138 0.000 0.994 212 E CA 1.560 57.916 56.400 -0.074 0.000 0.801 212 E CB -0.359 29.348 29.700 0.011 0.000 0.743 212 E HN 0.468 nan 8.360 nan 0.000 0.453 213 R N 0.500 120.945 120.500 -0.092 0.000 2.096 213 R HA -0.071 4.269 4.340 0.001 0.000 0.235 213 R C 2.483 178.703 176.300 -0.132 0.000 1.127 213 R CA 0.975 57.026 56.100 -0.082 0.000 0.968 213 R CB -0.249 30.029 30.300 -0.035 0.000 0.861 213 R HN 0.203 nan 8.270 nan 0.000 0.440 214 I N -0.133 120.315 120.570 -0.202 0.000 2.142 214 I HA -0.277 3.894 4.170 0.001 0.000 0.240 214 I C 2.185 178.115 176.117 -0.311 0.000 1.078 214 I CA 1.264 62.418 61.300 -0.244 0.000 1.343 214 I CB -0.383 37.431 38.000 -0.310 0.000 1.046 214 I HN 0.002 nan 8.210 nan 0.000 0.405 215 V N 1.234 120.862 119.914 -0.476 0.000 2.255 215 V HA -0.333 3.787 4.120 0.001 0.000 0.247 215 V C 2.746 178.721 176.094 -0.199 0.000 1.051 215 V CA 2.198 64.288 62.300 -0.351 0.000 1.018 215 V CB -0.976 30.633 31.823 -0.356 0.000 0.641 215 V HN 0.521 nan 8.190 nan 0.000 0.445 216 A N 0.147 122.868 122.820 -0.166 0.000 1.978 216 A HA -0.109 4.211 4.320 0.001 0.000 0.220 216 A C 2.306 179.833 177.584 -0.094 0.000 1.170 216 A CA 1.927 53.899 52.037 -0.108 0.000 0.636 216 A CB -1.018 17.932 19.000 -0.083 0.000 0.810 216 A HN 0.581 nan 8.150 nan 0.000 0.448 217 G N -1.970 106.770 108.800 -0.100 0.000 2.572 217 G HA2 0.083 4.043 3.960 0.001 0.000 0.216 217 G HA3 0.083 4.043 3.960 0.001 0.000 0.216 217 G C 0.577 175.428 174.900 -0.081 0.000 1.133 217 G CA 0.752 45.804 45.100 -0.080 0.000 0.791 217 G HN 0.490 nan 8.290 nan 0.000 0.538 218 C N 2.149 121.389 119.300 -0.100 0.000 2.347 218 C HA 0.515 4.975 4.460 0.001 0.000 0.353 218 C C -0.865 174.072 174.990 -0.088 0.000 1.273 218 C CA -1.820 57.142 59.018 -0.092 0.000 1.861 218 C CB 1.504 29.179 27.740 -0.108 0.000 2.420 218 C HN 0.243 nan 8.230 nan 0.000 0.542 219 P HA 0.057 nan 4.420 nan 0.000 0.255 219 P C -0.044 177.207 177.300 -0.082 0.000 1.248 219 P CA 0.752 63.809 63.100 -0.072 0.000 0.807 219 P CB -0.096 31.570 31.700 -0.057 0.000 1.150 220 V N -5.379 114.481 119.914 -0.090 0.000 3.141 220 V HA 0.703 4.823 4.120 0.001 0.000 0.312 220 V C -3.141 172.877 176.094 -0.126 0.000 1.157 220 V CA -3.401 58.835 62.300 -0.107 0.000 1.041 220 V CB 1.155 32.928 31.823 -0.083 0.000 1.071 220 V HN -0.369 nan 8.190 nan 0.000 0.441 221 P HA 0.344 nan 4.420 nan 0.000 0.266 221 P C -0.702 176.566 177.300 -0.053 0.000 1.195 221 P CA 0.474 63.452 63.100 -0.203 0.000 0.768 221 P CB 0.291 31.681 31.700 -0.516 0.000 0.838 222 I N 2.729 123.294 120.570 -0.009 0.000 2.441 222 I HA 0.327 4.497 4.170 0.001 0.000 0.295 222 I C -0.369 175.820 176.117 0.120 0.000 0.994 222 I CA -0.805 60.518 61.300 0.039 0.000 1.144 222 I CB 1.826 39.824 38.000 -0.004 0.000 1.314 222 I HN -0.021 nan 8.210 nan 0.000 0.445 223 V N 6.815 126.792 119.914 0.105 0.000 2.680 223 V HA 0.497 4.617 4.120 0.001 0.000 0.309 223 V C -0.313 175.809 176.094 0.047 0.000 1.052 223 V CA -0.662 61.695 62.300 0.095 0.000 0.908 223 V CB 2.264 34.125 31.823 0.063 0.000 1.001 223 V HN 0.551 nan 8.190 nan 0.000 0.431 224 I N 1.976 122.576 120.570 0.050 0.000 2.460 224 I HA 0.944 5.114 4.170 0.001 0.000 0.298 224 I C 0.155 176.255 176.117 -0.029 0.000 0.989 224 I CA -0.459 60.845 61.300 0.005 0.000 1.173 224 I CB 1.775 39.803 38.000 0.047 0.000 1.338 224 I HN 0.601 nan 8.210 nan 0.000 0.456 225 A N 4.054 126.802 122.820 -0.120 0.000 2.316 225 A HA 0.626 4.946 4.320 0.001 0.000 0.284 225 A C 1.165 178.832 177.584 0.139 0.000 1.115 225 A CA 0.014 52.030 52.037 -0.034 0.000 0.812 225 A CB 0.788 19.661 19.000 -0.212 0.000 1.064 225 A HN 1.057 nan 8.150 nan 0.000 0.489 226 G N 0.627 109.532 108.800 0.175 0.000 2.394 226 G HA2 0.413 4.373 3.960 0.001 0.000 0.215 226 G HA3 0.413 4.373 3.960 0.001 0.000 0.215 226 G C 1.151 176.174 174.900 0.205 0.000 1.165 226 G CA 0.998 46.188 45.100 0.151 0.000 0.784 226 G HN 2.318 nan 8.290 nan 0.000 0.535 227 G N 0.039 109.016 108.800 0.295 0.000 2.584 227 G HA2 -0.150 3.810 3.960 0.001 0.000 0.229 227 G HA3 -0.150 3.810 3.960 0.001 0.000 0.229 227 G C 0.107 175.068 174.900 0.102 0.000 1.320 227 G CA 0.067 45.300 45.100 0.222 0.000 0.891 227 G HN 1.094 nan 8.290 nan 0.000 0.573 228 K N 0.222 120.648 120.400 0.044 0.000 2.440 228 K HA 0.469 4.790 4.320 0.001 0.000 0.270 228 K C 0.487 177.073 176.600 -0.024 0.000 0.980 228 K CA 0.289 56.580 56.287 0.006 0.000 0.953 228 K CB 0.587 33.086 32.500 -0.002 0.000 0.925 228 K HN 0.682 nan 8.250 nan 0.000 0.497 229 K N 2.362 122.725 120.400 -0.061 0.000 2.489 229 K HA 0.060 4.380 4.320 0.001 0.000 0.278 229 K C -0.964 175.602 176.600 -0.057 0.000 1.000 229 K CA 0.281 56.514 56.287 -0.089 0.000 1.012 229 K CB 0.197 32.629 32.500 -0.115 0.000 0.903 229 K HN 0.596 nan 8.250 nan 0.000 0.485 230 L N 5.621 126.808 121.223 -0.061 0.000 2.309 230 L HA 0.583 4.923 4.340 0.001 0.000 0.261 230 L C -2.103 174.738 176.870 -0.047 0.000 1.021 230 L CA -2.790 52.025 54.840 -0.042 0.000 0.823 230 L CB 1.991 44.029 42.059 -0.034 0.000 1.366 230 L HN 0.685 nan 8.230 nan 0.000 0.423 231 P HA 0.023 nan 4.420 nan 0.000 0.265 231 P C -0.330 176.949 177.300 -0.036 0.000 1.193 231 P CA 0.036 63.132 63.100 -0.007 0.000 0.765 231 P CB 0.941 32.657 31.700 0.028 0.000 0.823 232 E N 2.444 122.588 120.200 -0.093 0.000 2.070 232 E HA -0.227 4.123 4.350 0.001 0.000 0.197 232 E C 2.089 178.623 176.600 -0.110 0.000 1.004 232 E CA 1.308 57.556 56.400 -0.253 0.000 0.805 232 E CB -0.496 28.781 29.700 -0.705 0.000 0.744 232 E HN 0.398 nan 8.360 nan 0.000 0.451 233 R N 0.941 121.518 120.500 0.128 0.000 2.119 233 R HA -0.244 4.096 4.340 0.001 0.000 0.246 233 R C 1.827 178.172 176.300 0.075 0.000 1.146 233 R CA 1.990 58.256 56.100 0.278 0.000 0.962 233 R CB -0.194 30.264 30.300 0.264 0.000 0.863 233 R HN 0.364 nan 8.270 nan 0.000 0.442 234 E N -0.694 119.521 120.200 0.025 0.000 2.107 234 E HA -0.096 4.254 4.350 0.001 0.000 0.191 234 E C 1.974 178.552 176.600 -0.036 0.000 0.982 234 E CA 0.865 57.260 56.400 -0.009 0.000 0.809 234 E CB -0.069 29.626 29.700 -0.009 0.000 0.756 234 E HN 0.427 nan 8.360 nan 0.000 0.459 235 A N 1.522 124.309 122.820 -0.054 0.000 1.877 235 A HA -0.164 4.156 4.320 0.001 0.000 0.216 235 A C 2.219 179.763 177.584 -0.068 0.000 1.186 235 A CA 1.047 53.039 52.037 -0.074 0.000 0.620 235 A CB -0.717 18.223 19.000 -0.099 0.000 0.822 235 A HN 0.120 nan 8.150 nan 0.000 0.443 236 L N -0.772 120.416 121.223 -0.057 0.000 2.042 236 L HA -0.206 4.134 4.340 0.001 0.000 0.210 236 L C 2.757 179.650 176.870 0.038 0.000 1.076 236 L CA 1.588 56.422 54.840 -0.011 0.000 0.749 236 L CB -0.574 41.486 42.059 0.003 0.000 0.893 236 L HN 0.428 nan 8.230 nan 0.000 0.432 237 E N 0.266 120.472 120.200 0.011 0.000 2.077 237 E HA -0.276 4.074 4.350 0.001 0.000 0.193 237 E C 2.158 178.749 176.600 -0.016 0.000 0.989 237 E CA 1.698 58.108 56.400 0.017 0.000 0.800 237 E CB -0.135 29.547 29.700 -0.029 0.000 0.746 237 E HN 0.482 nan 8.360 nan 0.000 0.452 238 M N -0.049 119.476 119.600 -0.126 0.000 2.065 238 M HA -0.217 4.263 4.480 0.001 0.000 0.259 238 M C 2.526 178.636 176.300 -0.317 0.000 1.069 238 M CA 1.833 56.931 55.300 -0.336 0.000 1.110 238 M CB -0.449 31.985 32.600 -0.278 0.000 1.328 238 M HN 0.128 nan 8.290 nan 0.000 0.405 239 C N 0.042 119.261 119.300 -0.135 0.000 2.367 239 C HA -0.244 4.216 4.460 0.001 0.000 0.276 239 C C 2.331 177.298 174.990 -0.038 0.000 1.195 239 C CA 1.534 60.507 59.018 -0.076 0.000 1.756 239 C CB -1.642 26.094 27.740 -0.007 0.000 2.046 239 C HN 0.930 nan 8.230 nan 0.000 0.453 240 W N 0.907 122.141 121.300 -0.110 0.000 2.321 240 W HA -0.212 4.448 4.660 0.000 0.000 0.306 240 W C 2.552 179.031 176.519 -0.068 0.000 1.217 240 W CA 1.759 59.068 57.345 -0.061 0.000 1.257 240 W CB -0.327 29.109 29.460 -0.041 0.000 1.145 240 W HN 0.352 nan 8.180 nan 0.000 0.509 241 Q N 0.002 119.897 119.800 0.157 0.000 2.079 241 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 241 Q C 2.394 178.355 176.000 -0.065 0.000 0.974 241 Q CA 1.870 57.714 55.803 0.068 0.000 0.840 241 Q CB -1.324 27.360 28.738 -0.089 0.000 0.898 241 Q HN 0.438 nan 8.270 nan 0.000 0.430 242 A N 1.387 124.075 122.820 -0.221 0.000 1.865 242 A HA -0.176 4.145 4.320 0.001 0.000 0.217 242 A C 2.089 179.706 177.584 0.055 0.000 1.191 242 A CA 1.348 53.343 52.037 -0.070 0.000 0.623 242 A CB -0.565 18.339 19.000 -0.160 0.000 0.826 242 A HN 0.255 nan 8.150 nan 0.000 0.444 243 I N 0.439 120.953 120.570 -0.093 0.000 2.127 243 I HA -0.231 3.940 4.170 0.001 0.000 0.241 243 I C 2.191 178.180 176.117 -0.213 0.000 1.075 243 I CA 2.202 63.422 61.300 -0.134 0.000 1.334 243 I CB -1.660 36.214 38.000 -0.210 0.000 1.040 243 I HN 0.421 nan 8.210 nan 0.000 0.405 244 D N 0.705 120.837 120.400 -0.447 0.000 2.228 244 D HA -0.230 4.410 4.640 0.001 0.000 0.203 244 D C 1.849 178.063 176.300 -0.144 0.000 0.988 244 D CA 1.268 54.977 54.000 -0.485 0.000 0.864 244 D CB 0.032 40.273 40.800 -0.933 0.000 0.928 244 D HN 0.424 nan 8.370 nan 0.000 0.469 245 Q N -1.529 118.282 119.800 0.019 0.000 2.246 245 Q HA 0.324 4.664 4.340 0.001 0.000 0.202 245 Q C 0.828 176.912 176.000 0.140 0.000 0.883 245 Q CA 0.339 56.238 55.803 0.159 0.000 0.952 245 Q CB 1.011 29.984 28.738 0.392 0.000 1.078 245 Q HN 0.346 nan 8.270 nan 0.000 0.493 246 G N 0.275 109.118 108.800 0.071 0.000 2.163 246 G HA2 -0.224 3.736 3.960 0.001 0.000 0.213 246 G HA3 -0.224 3.736 3.960 0.001 0.000 0.213 246 G C 0.206 175.133 174.900 0.045 0.000 0.991 246 G CA -0.191 44.920 45.100 0.018 0.000 0.653 246 G HN 0.477 nan 8.290 nan 0.000 0.518 247 A N 0.179 123.097 122.820 0.162 0.000 2.386 247 A HA 0.717 5.037 4.320 0.001 0.000 0.248 247 A C 1.431 179.071 177.584 0.093 0.000 1.082 247 A CA 1.105 53.251 52.037 0.181 0.000 0.789 247 A CB 0.540 19.721 19.000 0.302 0.000 1.025 247 A HN 0.944 nan 8.150 nan 0.000 0.490 248 S N 0.103 115.870 115.700 0.111 0.000 2.517 248 S HA 0.422 4.892 4.470 0.001 0.000 0.214 248 S C 0.743 175.486 174.600 0.239 0.000 0.991 248 S CA 0.473 58.763 58.200 0.150 0.000 0.906 248 S CB 0.154 63.429 63.200 0.125 0.000 0.789 248 S HN 1.432 nan 8.310 nan 0.000 0.513 249 G N 0.800 109.704 108.800 0.173 0.000 2.576 249 G HA2 0.518 4.478 3.960 0.001 0.000 0.290 249 G HA3 0.518 4.478 3.960 0.001 0.000 0.290 249 G C -1.590 173.352 174.900 0.070 0.000 1.442 249 G CA -0.329 44.831 45.100 0.099 0.000 0.792 249 G HN 0.479 nan 8.290 nan 0.000 0.491 250 V N -1.731 118.207 119.914 0.041 0.000 2.823 250 V HA 0.860 4.981 4.120 0.001 0.000 0.312 250 V C -1.602 174.511 176.094 0.031 0.000 1.072 250 V CA -0.966 61.353 62.300 0.032 0.000 0.937 250 V CB 2.152 33.987 31.823 0.019 0.000 1.013 250 V HN 0.803 nan 8.190 nan 0.000 0.430 251 D N 5.056 125.479 120.400 0.039 0.000 2.453 251 D HA 0.444 5.085 4.640 0.001 0.000 0.238 251 D C -0.484 175.878 176.300 0.103 0.000 1.088 251 D CA -0.483 53.559 54.000 0.071 0.000 0.854 251 D CB 1.442 42.281 40.800 0.065 0.000 1.076 251 D HN 0.550 nan 8.370 nan 0.000 0.533 252 M N 3.735 123.401 119.600 0.111 0.000 2.069 252 M HA 0.341 4.822 4.480 0.001 0.000 0.349 252 M C 1.088 177.512 176.300 0.207 0.000 1.194 252 M CA -0.471 54.893 55.300 0.107 0.000 1.081 252 M CB 0.771 33.395 32.600 0.039 0.000 1.500 252 M HN 0.549 nan 8.290 nan 0.000 0.438 253 G N 2.954 111.932 108.800 0.297 0.000 2.648 253 G HA2 -0.043 3.918 3.960 0.001 0.000 0.217 253 G HA3 -0.043 3.918 3.960 0.001 0.000 0.217 253 G C 1.392 176.292 174.900 -0.001 0.000 1.386 253 G CA 0.118 45.644 45.100 0.710 0.000 0.920 253 G HN 0.529 nan 8.290 nan 0.000 0.540 254 R N 0.622 120.861 120.500 -0.434 0.000 2.119 254 R HA -0.049 4.291 4.340 0.001 0.000 0.246 254 R C 2.276 178.121 176.300 -0.758 0.000 1.146 254 R CA 1.362 56.791 56.100 -1.118 0.000 0.962 254 R CB -0.374 29.680 30.300 -0.411 0.000 0.863 254 R HN 0.280 nan 8.270 nan 0.000 0.442 255 N N -0.083 118.409 118.700 -0.346 0.000 2.585 255 N HA -0.093 4.647 4.740 0.001 0.000 0.188 255 N C 1.119 176.499 175.510 -0.216 0.000 1.102 255 N CA 1.004 53.919 53.050 -0.224 0.000 0.920 255 N CB 0.216 38.632 38.487 -0.119 0.000 0.963 255 N HN 0.326 nan 8.380 nan 0.000 0.447 256 I N -0.863 119.557 120.570 -0.249 0.000 3.523 256 I HA -0.046 4.124 4.170 0.001 0.000 0.244 256 I C 1.611 177.674 176.117 -0.091 0.000 1.110 256 I CA 0.200 61.444 61.300 -0.093 0.000 1.517 256 I CB -0.563 37.487 38.000 0.084 0.000 1.505 256 I HN -0.094 nan 8.210 nan 0.000 0.460 257 F N 1.204 121.158 119.950 0.007 0.000 2.333 257 F HA -0.086 4.441 4.527 0.001 0.000 0.300 257 F C 2.252 178.035 175.800 -0.029 0.000 1.083 257 F CA 0.824 58.815 58.000 -0.016 0.000 1.395 257 F CB -0.959 38.040 39.000 -0.002 0.000 1.056 257 F HN 0.077 nan 8.300 nan 0.000 0.529 258 Q N 0.468 120.039 119.800 -0.382 0.000 2.354 258 Q HA 0.061 4.401 4.340 0.001 0.000 0.203 258 Q C 1.057 176.974 176.000 -0.138 0.000 0.933 258 Q CA 0.155 55.816 55.803 -0.236 0.000 0.901 258 Q CB 0.177 28.716 28.738 -0.331 0.000 1.007 258 Q HN 0.377 nan 8.270 nan 0.000 0.495 259 S N 0.859 116.481 115.700 -0.130 0.000 2.563 259 S HA -0.069 4.402 4.470 0.001 0.000 0.284 259 S C 0.549 175.131 174.600 -0.031 0.000 1.331 259 S CA -0.375 57.793 58.200 -0.052 0.000 1.047 259 S CB 0.500 63.679 63.200 -0.033 0.000 0.859 259 S HN 0.184 nan 8.310 nan 0.000 0.514 260 D N 1.312 121.705 120.400 -0.012 0.000 2.264 260 D HA -0.033 4.607 4.640 0.001 0.000 0.208 260 D C 0.195 176.268 176.300 -0.379 0.000 0.966 260 D CA 1.165 55.059 54.000 -0.178 0.000 0.864 260 D CB -0.060 40.618 40.800 -0.204 0.000 0.933 260 D HN 0.629 nan 8.370 nan 0.000 0.499 261 H N -0.629 118.467 119.070 0.042 0.000 2.348 261 H HA 0.191 4.748 4.556 0.001 0.000 0.232 261 H C -1.752 173.609 175.328 0.055 0.000 1.419 261 H CA -1.396 54.677 56.048 0.041 0.000 1.416 261 H CB 1.582 31.362 29.762 0.031 0.000 1.510 261 H HN -0.025 nan 8.280 nan 0.000 0.507 262 P HA -0.176 nan 4.420 nan 0.000 0.213 262 P C 1.910 179.207 177.300 -0.004 0.000 1.170 262 P CA 0.747 63.862 63.100 0.025 0.000 0.898 262 P CB 0.467 32.168 31.700 0.000 0.000 0.787 263 V N 0.110 119.988 119.914 -0.061 0.000 2.332 263 V HA -0.288 3.833 4.120 0.001 0.000 0.248 263 V C 2.470 178.482 176.094 -0.136 0.000 1.055 263 V CA 2.269 64.442 62.300 -0.212 0.000 1.038 263 V CB -1.778 29.862 31.823 -0.305 0.000 0.651 263 V HN 0.104 nan 8.190 nan 0.000 0.450 264 A N -0.536 122.279 122.820 -0.009 0.000 1.883 264 A HA -0.316 4.004 4.320 0.001 0.000 0.217 264 A C 2.177 179.843 177.584 0.137 0.000 1.186 264 A CA 2.569 54.646 52.037 0.068 0.000 0.624 264 A CB -0.608 18.444 19.000 0.087 0.000 0.822 264 A HN 0.464 nan 8.150 nan 0.000 0.444 265 M N -0.196 119.479 119.600 0.125 0.000 2.082 265 M HA -0.150 4.330 4.480 0.001 0.000 0.258 265 M C 2.136 178.409 176.300 -0.045 0.000 1.069 265 M CA 1.970 57.237 55.300 -0.056 0.000 1.102 265 M CB -0.699 31.828 32.600 -0.121 0.000 1.336 265 M HN 0.464 nan 8.290 nan 0.000 0.404 266 M N -0.351 119.232 119.600 -0.029 0.000 2.117 266 M HA -0.250 4.230 4.480 0.001 0.000 0.262 266 M C 1.881 178.176 176.300 -0.010 0.000 1.065 266 M CA 1.708 56.999 55.300 -0.014 0.000 1.114 266 M CB -0.699 31.902 32.600 0.002 0.000 1.361 266 M HN 0.235 nan 8.290 nan 0.000 0.408 267 K N 0.624 121.014 120.400 -0.017 0.000 2.147 267 K HA -0.059 4.261 4.320 0.001 0.000 0.205 267 K C 2.148 178.770 176.600 0.037 0.000 1.049 267 K CA 1.437 57.733 56.287 0.016 0.000 0.936 267 K CB -0.470 32.035 32.500 0.009 0.000 0.722 267 K HN 0.297 nan 8.250 nan 0.000 0.446 268 A N 1.752 124.589 122.820 0.028 0.000 1.865 268 A HA -0.142 4.178 4.320 0.001 0.000 0.217 268 A C 2.524 180.123 177.584 0.025 0.000 1.191 268 A CA 1.749 53.802 52.037 0.027 0.000 0.623 268 A CB -0.847 18.130 19.000 -0.037 0.000 0.826 268 A HN 0.082 nan 8.150 nan 0.000 0.444 269 V N 0.481 120.392 119.914 -0.005 0.000 2.343 269 V HA -0.307 3.814 4.120 0.001 0.000 0.247 269 V C 2.660 178.752 176.094 -0.003 0.000 1.051 269 V CA 2.064 64.364 62.300 -0.001 0.000 1.036 269 V CB -1.057 30.759 31.823 -0.012 0.000 0.654 269 V HN 0.618 nan 8.190 nan 0.000 0.451 270 Q N 0.369 120.151 119.800 -0.031 0.000 2.077 270 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 270 Q C 2.488 178.459 176.000 -0.048 0.000 0.989 270 Q CA 2.055 57.786 55.803 -0.120 0.000 0.853 270 Q CB -0.578 28.103 28.738 -0.095 0.000 0.907 270 Q HN 0.663 nan 8.270 nan 0.000 0.418 271 A N 0.888 123.761 122.820 0.090 0.000 1.865 271 A HA -0.148 4.172 4.320 0.001 0.000 0.217 271 A C 2.470 180.148 177.584 0.157 0.000 1.191 271 A CA 1.683 53.839 52.037 0.198 0.000 0.623 271 A CB -0.911 18.196 19.000 0.178 0.000 0.826 271 A HN 0.206 nan 8.150 nan 0.000 0.444 272 V N -0.415 119.577 119.914 0.130 0.000 2.287 272 V HA -0.246 3.874 4.120 0.001 0.000 0.248 272 V C 2.583 178.719 176.094 0.069 0.000 1.053 272 V CA 2.110 64.497 62.300 0.145 0.000 1.027 272 V CB -0.758 31.155 31.823 0.150 0.000 0.646 272 V HN 0.386 nan 8.190 nan 0.000 0.447 273 V N -0.605 119.343 119.914 0.056 0.000 2.239 273 V HA -0.232 3.888 4.120 0.001 0.000 0.242 273 V C 2.231 178.378 176.094 0.089 0.000 1.038 273 V CA 2.205 64.550 62.300 0.076 0.000 1.002 273 V CB -0.826 31.090 31.823 0.156 0.000 0.641 273 V HN 0.612 nan 8.190 nan 0.000 0.449 274 H N -1.295 117.654 119.070 -0.201 0.000 2.415 274 H HA 0.002 4.558 4.556 0.001 0.000 0.297 274 H C 2.008 177.176 175.328 -0.266 0.000 1.048 274 H CA 1.317 57.174 56.048 -0.318 0.000 1.365 274 H CB 0.235 29.646 29.762 -0.585 0.000 1.421 274 H HN 0.490 nan 8.280 nan 0.000 0.533 275 H N -0.472 118.698 119.070 0.167 0.000 2.622 275 H HA 0.090 4.646 4.556 0.001 0.000 0.269 275 H C 0.747 176.130 175.328 0.091 0.000 0.977 275 H CA -0.052 56.062 56.048 0.109 0.000 1.179 275 H CB 0.563 30.383 29.762 0.097 0.000 1.458 275 H HN 0.356 nan 8.280 nan 0.000 0.531 276 N N 0.566 119.366 118.700 0.167 0.000 2.984 276 N HA -0.164 4.577 4.740 0.001 0.000 0.227 276 N C -0.218 175.427 175.510 0.225 0.000 0.903 276 N CA 0.512 53.649 53.050 0.144 0.000 0.995 276 N CB -0.583 37.978 38.487 0.123 0.000 1.065 276 N HN 0.369 nan 8.380 nan 0.000 0.585 277 E N 1.314 121.653 120.200 0.232 0.000 2.508 277 E HA -0.035 4.316 4.350 0.001 0.000 0.266 277 E C 0.872 177.671 176.600 0.332 0.000 1.010 277 E CA 0.658 57.194 56.400 0.227 0.000 0.955 277 E CB 0.458 30.267 29.700 0.182 0.000 0.946 277 E HN 0.362 nan 8.360 nan 0.000 0.454 278 T N -0.248 114.444 114.554 0.230 0.000 2.860 278 T HA 0.293 4.644 4.350 0.001 0.000 0.299 278 T C 1.353 176.035 174.700 -0.030 0.000 1.045 278 T CA -0.018 62.126 62.100 0.072 0.000 1.071 278 T CB 1.193 70.023 68.868 -0.063 0.000 0.985 278 T HN 0.413 nan 8.240 nan 0.000 0.537 279 A N 2.852 125.480 122.820 -0.320 0.000 1.903 279 A HA -0.155 4.166 4.320 0.001 0.000 0.219 279 A C 2.021 179.597 177.584 -0.013 0.000 1.191 279 A CA 2.374 54.344 52.037 -0.111 0.000 0.638 279 A CB -1.204 17.663 19.000 -0.222 0.000 0.823 279 A HN 0.946 nan 8.150 nan 0.000 0.451 280 D N -0.740 119.614 120.400 -0.077 0.000 2.084 280 D HA -0.130 4.510 4.640 0.001 0.000 0.194 280 D C 2.212 178.545 176.300 0.056 0.000 0.990 280 D CA 1.348 55.334 54.000 -0.023 0.000 0.826 280 D CB -0.440 40.311 40.800 -0.082 0.000 0.971 280 D HN 0.440 nan 8.370 nan 0.000 0.453 281 R N 0.698 121.222 120.500 0.040 0.000 2.094 281 R HA -0.143 4.197 4.340 0.001 0.000 0.239 281 R C 2.311 178.680 176.300 0.116 0.000 1.137 281 R CA 1.400 57.542 56.100 0.070 0.000 0.943 281 R CB -0.542 29.796 30.300 0.064 0.000 0.850 281 R HN 0.152 nan 8.270 nan 0.000 0.433 282 A N 0.894 123.788 122.820 0.124 0.000 1.869 282 A HA -0.285 4.036 4.320 0.001 0.000 0.218 282 A C 2.065 179.751 177.584 0.170 0.000 1.203 282 A CA 1.786 53.904 52.037 0.135 0.000 0.638 282 A CB -1.169 17.912 19.000 0.133 0.000 0.831 282 A HN 0.559 nan 8.150 nan 0.000 0.450 283 Y N 0.651 120.988 120.300 0.061 0.000 2.151 283 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 283 Y C 2.387 178.379 175.900 0.153 0.000 1.166 283 Y CA 2.326 60.493 58.100 0.112 0.000 1.163 283 Y CB -0.182 38.314 38.460 0.060 0.000 0.974 283 Y HN 0.511 nan 8.280 nan 0.000 0.511 284 E N 0.176 120.640 120.200 0.440 0.000 2.058 284 E HA -0.236 4.115 4.350 0.001 0.000 0.194 284 E C 2.228 178.911 176.600 0.139 0.000 0.997 284 E CA 1.494 58.064 56.400 0.284 0.000 0.801 284 E CB -0.403 29.382 29.700 0.141 0.000 0.746 284 E HN 0.528 nan 8.360 nan 0.000 0.450 285 L N 0.694 121.981 121.223 0.106 0.000 2.362 285 L HA -0.131 4.209 4.340 0.001 0.000 0.219 285 L C 2.157 179.046 176.870 0.031 0.000 1.134 285 L CA 1.597 56.467 54.840 0.050 0.000 0.807 285 L CB -1.335 40.756 42.059 0.053 0.000 0.927 285 L HN 0.142 nan 8.230 nan 0.000 0.447 286 Y N 1.491 121.732 120.300 -0.098 0.000 2.070 286 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 286 Y C 2.469 178.233 175.900 -0.226 0.000 1.148 286 Y CA 2.203 60.169 58.100 -0.224 0.000 1.125 286 Y CB -0.817 37.357 38.460 -0.476 0.000 0.975 286 Y HN 0.168 nan 8.280 nan 0.000 0.492 287 L N -0.259 120.662 121.223 -0.503 0.000 2.046 287 L HA -0.217 4.124 4.340 0.001 0.000 0.208 287 L C 2.959 179.651 176.870 -0.297 0.000 1.077 287 L CA 1.744 56.288 54.840 -0.493 0.000 0.747 287 L CB -0.918 41.072 42.059 -0.115 0.000 0.896 287 L HN 0.391 nan 8.230 nan 0.000 0.432 288 S N -0.203 115.407 115.700 -0.150 0.000 2.368 288 S HA -0.255 4.215 4.470 0.001 0.000 0.226 288 S C 1.907 176.434 174.600 -0.121 0.000 1.044 288 S CA 1.804 59.946 58.200 -0.097 0.000 1.062 288 S CB -0.222 62.954 63.200 -0.040 0.000 0.931 288 S HN 0.422 nan 8.310 nan 0.000 0.440 289 E N 1.249 121.367 120.200 -0.137 0.000 2.427 289 E HA 0.111 4.462 4.350 0.001 0.000 0.196 289 E C 0.868 177.387 176.600 -0.134 0.000 1.028 289 E CA 0.293 56.629 56.400 -0.107 0.000 0.864 289 E CB -0.165 29.496 29.700 -0.065 0.000 0.813 289 E HN 0.630 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.245 120.400 -0.258 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 290 K CB 0.000 32.154 32.500 -0.577 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543