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 1ibr_1_C DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVATLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG QEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.780 176.094 -0.524 0.000 1.182 9 V CA 0.000 62.107 62.300 -0.322 0.000 1.235 9 V CB 0.000 31.634 31.823 -0.316 0.000 1.184 10 Q N 1.398 120.797 119.800 -0.668 0.000 2.387 10 Q HA 0.909 5.249 4.340 -0.001 0.000 0.273 10 Q C -2.055 173.410 176.000 -0.891 0.000 1.089 10 Q CA -0.682 54.743 55.803 -0.629 0.000 0.824 10 Q CB 2.874 31.452 28.738 -0.267 0.000 1.367 10 Q HN 0.501 nan 8.270 nan 0.000 0.443 11 F N -0.024 119.889 119.950 -0.062 0.000 2.578 11 F HA 0.421 4.947 4.527 -0.001 0.000 0.311 11 F C -0.334 175.570 175.800 0.174 0.000 1.094 11 F CA -0.985 57.037 58.000 0.036 0.000 0.923 11 F CB 2.303 41.314 39.000 0.019 0.000 1.230 11 F HN 0.516 nan 8.300 nan 0.000 0.450 12 K N 3.618 124.222 120.400 0.339 0.000 2.312 12 K HA 0.536 4.855 4.320 -0.001 0.000 0.287 12 K C -1.400 175.370 176.600 0.283 0.000 1.062 12 K CA -0.287 56.163 56.287 0.272 0.000 0.934 12 K CB 0.648 33.186 32.500 0.064 0.000 1.027 12 K HN 0.805 nan 8.250 nan 0.000 0.478 13 L N 5.865 127.310 121.223 0.370 0.000 2.333 13 L HA 0.430 4.770 4.340 -0.001 0.000 0.280 13 L C -0.972 176.052 176.870 0.257 0.000 1.004 13 L CA -0.964 54.059 54.840 0.306 0.000 0.820 13 L CB 1.702 43.994 42.059 0.389 0.000 1.247 13 L HN 0.489 nan 8.230 nan 0.000 0.416 14 V N 3.228 123.216 119.914 0.124 0.000 2.370 14 V HA 0.495 4.615 4.120 -0.001 0.000 0.283 14 V C -0.624 175.510 176.094 0.066 0.000 1.023 14 V CA -0.741 61.634 62.300 0.125 0.000 0.857 14 V CB 1.456 33.280 31.823 0.002 0.000 0.985 14 V HN 0.671 nan 8.190 nan 0.000 0.443 15 L N 7.566 128.863 121.223 0.124 0.000 2.255 15 L HA 0.792 5.131 4.340 -0.001 0.000 0.289 15 L C -0.056 176.801 176.870 -0.020 0.000 1.046 15 L CA 0.082 54.952 54.840 0.050 0.000 0.816 15 L CB 1.154 43.288 42.059 0.126 0.000 1.197 15 L HN 0.909 nan 8.230 nan 0.000 0.427 16 V N 2.352 122.171 119.914 -0.158 0.000 3.102 16 V HA 1.139 5.259 4.120 -0.001 0.000 0.312 16 V C -0.162 175.514 176.094 -0.697 0.000 1.135 16 V CA 0.043 62.106 62.300 -0.395 0.000 1.022 16 V CB 1.416 33.054 31.823 -0.309 0.000 1.056 16 V HN 1.174 nan 8.190 nan 0.000 0.436 17 G N 0.745 108.722 108.800 -1.372 0.000 2.345 17 G HA2 0.323 4.283 3.960 -0.001 0.000 0.310 17 G HA3 0.323 4.283 3.960 -0.001 0.000 0.310 17 G C -1.602 172.915 174.900 -0.639 0.000 1.476 17 G CA -0.587 43.805 45.100 -1.180 0.000 0.978 17 G HN 0.975 nan 8.290 nan 0.000 0.656 18 D N -0.232 120.158 120.400 -0.016 0.000 2.406 18 D HA 0.423 5.063 4.640 -0.001 0.000 0.234 18 D C 1.343 177.725 176.300 0.137 0.000 1.196 18 D CA 1.346 55.512 54.000 0.277 0.000 0.881 18 D CB 0.504 41.486 40.800 0.303 0.000 1.205 18 D HN 0.784 nan 8.370 nan 0.000 0.453 19 G N -0.766 108.156 108.800 0.202 0.000 2.380 19 G HA2 0.398 4.358 3.960 -0.001 0.000 0.242 19 G HA3 0.398 4.358 3.960 -0.001 0.000 0.242 19 G C 1.035 175.974 174.900 0.065 0.000 1.298 19 G CA -0.007 45.209 45.100 0.193 0.000 0.878 19 G HN 0.789 nan 8.290 nan 0.000 0.542 20 G N 1.211 109.908 108.800 -0.170 0.000 2.159 20 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.256 20 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.256 20 G C 1.271 176.020 174.900 -0.252 0.000 0.977 20 G CA 1.255 46.039 45.100 -0.526 0.000 0.652 20 G HN 1.701 nan 8.290 nan 0.000 0.531 21 T N -1.876 112.605 114.554 -0.121 0.000 3.085 21 T HA 0.402 4.752 4.350 -0.001 0.000 0.263 21 T C 2.251 176.897 174.700 -0.089 0.000 1.127 21 T CA 1.541 63.596 62.100 -0.075 0.000 1.103 21 T CB 0.202 69.043 68.868 -0.044 0.000 0.921 21 T HN 2.220 nan 8.240 nan 0.000 0.510 22 G N 1.429 110.170 108.800 -0.097 0.000 2.131 22 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.201 22 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.201 22 G C 0.686 175.617 174.900 0.051 0.000 1.000 22 G CA 0.217 45.299 45.100 -0.029 0.000 0.680 22 G HN 0.516 nan 8.290 nan 0.000 0.514 23 K N -0.349 120.068 120.400 0.029 0.000 2.009 23 K HA -0.077 4.242 4.320 -0.001 0.000 0.210 23 K C 2.584 179.301 176.600 0.195 0.000 1.049 23 K CA 1.939 58.290 56.287 0.105 0.000 0.929 23 K CB -0.377 32.148 32.500 0.043 0.000 0.714 23 K HN 0.317 nan 8.250 nan 0.000 0.440 24 T N 0.896 115.524 114.554 0.123 0.000 2.708 24 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 24 T C 1.993 176.741 174.700 0.080 0.000 1.037 24 T CA 1.867 64.029 62.100 0.103 0.000 1.146 24 T CB -0.434 68.484 68.868 0.083 0.000 0.865 24 T HN 0.290 nan 8.240 nan 0.000 0.435 25 T N 1.964 116.557 114.554 0.065 0.000 2.684 25 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 25 T C 1.551 176.345 174.700 0.157 0.000 1.036 25 T CA 1.180 63.294 62.100 0.023 0.000 1.148 25 T CB -0.564 68.280 68.868 -0.040 0.000 0.863 25 T HN 0.362 nan 8.240 nan 0.000 0.436 26 F N 1.932 121.945 119.950 0.105 0.000 2.126 26 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 26 F C 2.190 178.178 175.800 0.314 0.000 1.096 26 F CA 0.816 58.948 58.000 0.220 0.000 1.255 26 F CB -0.683 38.429 39.000 0.187 0.000 0.997 26 F HN -0.063 nan 8.300 nan 0.000 0.479 27 V N 0.766 120.750 119.914 0.116 0.000 2.307 27 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 27 V C 2.553 178.603 176.094 -0.074 0.000 1.045 27 V CA 1.882 64.174 62.300 -0.014 0.000 1.024 27 V CB -0.666 31.186 31.823 0.047 0.000 0.651 27 V HN 0.185 nan 8.190 nan 0.000 0.449 28 K N 0.378 120.729 120.400 -0.080 0.000 2.063 28 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 28 K C 2.210 178.775 176.600 -0.059 0.000 1.048 28 K CA 1.767 57.984 56.287 -0.116 0.000 0.928 28 K CB -0.516 31.920 32.500 -0.105 0.000 0.713 28 K HN 0.386 nan 8.250 nan 0.000 0.442 29 R N 0.681 121.177 120.500 -0.007 0.000 2.096 29 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 29 R C 2.034 178.321 176.300 -0.023 0.000 1.139 29 R CA 1.850 57.955 56.100 0.009 0.000 0.952 29 R CB -0.438 29.903 30.300 0.067 0.000 0.854 29 R HN 0.347 nan 8.270 nan 0.000 0.436 30 H N -0.958 118.082 119.070 -0.050 0.000 2.428 30 H HA -0.018 4.537 4.556 -0.001 0.000 0.296 30 H C 1.499 176.712 175.328 -0.192 0.000 1.062 30 H CA 1.320 57.294 56.048 -0.123 0.000 1.350 30 H CB 0.066 29.610 29.762 -0.363 0.000 1.403 30 H HN 0.118 nan 8.280 nan 0.000 0.533 31 L N 0.108 121.286 121.223 -0.076 0.000 1.993 31 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 31 L C 2.337 179.148 176.870 -0.097 0.000 1.074 31 L CA 2.377 57.140 54.840 -0.129 0.000 0.746 31 L CB -0.723 41.232 42.059 -0.173 0.000 0.896 31 L HN 0.456 nan 8.230 nan 0.000 0.435 32 T N -5.178 109.330 114.554 -0.077 0.000 2.990 32 T HA 0.349 4.698 4.350 -0.001 0.000 0.250 32 T C 1.395 176.075 174.700 -0.035 0.000 1.041 32 T CA 0.483 62.549 62.100 -0.056 0.000 1.010 32 T CB 0.429 69.264 68.868 -0.055 0.000 1.003 32 T HN 0.561 nan 8.240 nan 0.000 0.499 33 G N 1.164 109.949 108.800 -0.026 0.000 2.175 33 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 33 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 33 G C -0.168 174.730 174.900 -0.003 0.000 0.982 33 G CA 0.229 45.319 45.100 -0.016 0.000 0.641 33 G HN 0.833 nan 8.290 nan 0.000 0.527 34 E N -0.388 119.813 120.200 0.003 0.000 2.313 34 E HA 0.568 4.917 4.350 -0.001 0.000 0.272 34 E C -0.864 175.782 176.600 0.077 0.000 1.038 34 E CA -1.043 55.375 56.400 0.030 0.000 0.863 34 E CB 0.477 30.176 29.700 -0.002 0.000 1.060 34 E HN 0.186 nan 8.360 nan 0.000 0.402 35 F N 3.796 123.728 119.950 -0.030 0.000 2.334 35 F HA 0.211 4.737 4.527 -0.001 0.000 0.367 35 F C -0.286 175.513 175.800 -0.001 0.000 1.115 35 F CA -0.909 57.081 58.000 -0.016 0.000 1.116 35 F CB 0.899 39.885 39.000 -0.023 0.000 1.230 35 F HN 0.372 nan 8.300 nan 0.000 0.484 36 E N 5.098 124.920 120.200 -0.630 0.000 2.265 36 E HA 0.092 4.442 4.350 -0.001 0.000 0.272 36 E C 0.231 176.353 176.600 -0.797 0.000 1.067 36 E CA 0.399 56.495 56.400 -0.506 0.000 0.900 36 E CB 0.809 30.330 29.700 -0.299 0.000 1.017 36 E HN 0.742 nan 8.360 nan 0.000 0.431 37 K N 3.132 123.291 120.400 -0.401 0.000 2.262 37 K HA 0.086 4.405 4.320 -0.001 0.000 0.200 37 K C 0.217 176.774 176.600 -0.071 0.000 1.049 37 K CA 0.491 56.666 56.287 -0.187 0.000 0.979 37 K CB 0.240 32.767 32.500 0.046 0.000 0.773 37 K HN 0.330 nan 8.250 nan 0.000 0.474 38 K N 0.709 121.075 120.400 -0.056 0.000 2.107 38 K HA 0.090 4.409 4.320 -0.001 0.000 0.251 38 K C -0.812 175.849 176.600 0.102 0.000 1.012 38 K CA -0.630 55.674 56.287 0.029 0.000 0.920 38 K CB 0.588 33.100 32.500 0.019 0.000 1.033 38 K HN -0.160 nan 8.250 nan 0.000 0.478 39 Y N 1.619 121.912 120.300 -0.013 0.000 2.478 39 Y HA 0.289 4.839 4.550 -0.001 0.000 0.329 39 Y C -1.326 174.586 175.900 0.020 0.000 0.967 39 Y CA -1.389 56.716 58.100 0.008 0.000 1.255 39 Y CB 0.517 38.997 38.460 0.034 0.000 1.103 39 Y HN 0.164 nan 8.280 nan 0.000 0.497 40 V N 6.628 126.683 119.914 0.235 0.000 2.325 40 V HA 0.533 4.653 4.120 -0.001 0.000 0.280 40 V C 0.336 176.476 176.094 0.077 0.000 1.016 40 V CA -1.007 61.296 62.300 0.005 0.000 0.818 40 V CB 0.664 32.490 31.823 0.004 0.000 1.019 40 V HN 0.974 nan 8.190 nan 0.000 0.434 41 A N 3.906 126.701 122.820 -0.042 0.000 2.587 41 A HA 0.285 4.604 4.320 -0.001 0.000 0.235 41 A C 0.809 178.444 177.584 0.086 0.000 1.044 41 A CA 0.598 52.746 52.037 0.185 0.000 0.754 41 A CB -0.152 19.019 19.000 0.285 0.000 0.968 41 A HN 0.726 nan 8.150 nan 0.000 0.509 42 T N 3.666 118.323 114.554 0.172 0.000 2.884 42 T HA 0.366 4.716 4.350 -0.001 0.000 0.298 42 T C 0.054 174.791 174.700 0.062 0.000 0.998 42 T CA -0.074 62.080 62.100 0.090 0.000 1.124 42 T CB 0.297 69.236 68.868 0.119 0.000 0.931 42 T HN 0.370 nan 8.240 nan 0.000 0.531 43 L N 4.131 125.338 121.223 -0.026 0.000 2.264 43 L HA 0.388 4.727 4.340 -0.001 0.000 0.287 43 L C 1.461 178.373 176.870 0.069 0.000 1.039 43 L CA 0.637 55.462 54.840 -0.026 0.000 0.829 43 L CB -0.164 41.812 42.059 -0.139 0.000 1.211 43 L HN 1.060 nan 8.230 nan 0.000 0.427 44 G N 4.182 113.093 108.800 0.186 0.000 5.306 44 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.318 44 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.318 44 G C 0.109 175.005 174.900 -0.007 0.000 1.413 44 G CA 0.427 45.679 45.100 0.254 0.000 0.981 44 G HN 0.619 nan 8.290 nan 0.000 0.788 45 V N 0.331 120.133 119.914 -0.187 0.000 3.225 45 V HA 0.695 4.814 4.120 -0.001 0.000 0.293 45 V C -1.780 174.160 176.094 -0.257 0.000 1.405 45 V CA 0.297 62.379 62.300 -0.363 0.000 1.038 45 V CB 2.030 33.300 31.823 -0.921 0.000 1.123 45 V HN 0.993 nan 8.190 nan 0.000 0.447 46 E N 2.700 122.764 120.200 -0.226 0.000 2.265 46 E HA 0.621 4.971 4.350 -0.001 0.000 0.262 46 E C -1.742 174.624 176.600 -0.390 0.000 0.889 46 E CA -0.480 55.761 56.400 -0.266 0.000 0.789 46 E CB 2.138 31.795 29.700 -0.071 0.000 1.221 46 E HN 0.571 nan 8.360 nan 0.000 0.414 47 V N 5.281 124.824 119.914 -0.618 0.000 2.407 47 V HA 0.334 4.454 4.120 -0.001 0.000 0.278 47 V C -0.345 175.374 176.094 -0.625 0.000 1.037 47 V CA -0.404 61.503 62.300 -0.655 0.000 0.900 47 V CB 1.016 32.304 31.823 -0.893 0.000 0.983 47 V HN 0.632 nan 8.190 nan 0.000 0.459 48 H N 5.426 124.416 119.070 -0.134 0.000 2.782 48 H HA 0.389 4.944 4.556 -0.001 0.000 0.347 48 H C -2.723 172.588 175.328 -0.028 0.000 1.038 48 H CA -1.602 54.401 56.048 -0.075 0.000 1.255 48 H CB 2.892 32.622 29.762 -0.052 0.000 1.623 48 H HN 0.414 nan 8.280 nan 0.000 0.525 49 P HA 0.276 nan 4.420 nan 0.000 0.290 49 P C -0.481 176.809 177.300 -0.017 0.000 1.276 49 P CA -0.484 62.645 63.100 0.047 0.000 0.808 49 P CB 1.670 33.373 31.700 0.005 0.000 0.966 50 L N 3.382 124.588 121.223 -0.028 0.000 2.333 50 L HA 0.466 4.806 4.340 -0.001 0.000 0.280 50 L C -0.129 176.554 176.870 -0.312 0.000 1.004 50 L CA -1.128 53.563 54.840 -0.249 0.000 0.820 50 L CB 2.271 44.123 42.059 -0.344 0.000 1.247 50 L HN 0.093 nan 8.230 nan 0.000 0.416 51 V N 3.382 122.980 119.914 -0.527 0.000 2.483 51 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 51 V C -0.638 174.936 176.094 -0.866 0.000 1.035 51 V CA -0.405 61.591 62.300 -0.507 0.000 0.896 51 V CB 1.724 33.307 31.823 -0.401 0.000 0.986 51 V HN 0.375 nan 8.190 nan 0.000 0.447 52 F N 2.211 121.880 119.950 -0.468 0.000 2.507 52 F HA 0.537 5.063 4.527 -0.001 0.000 0.325 52 F C 0.183 175.625 175.800 -0.595 0.000 1.116 52 F CA -0.649 56.971 58.000 -0.633 0.000 0.930 52 F CB 1.425 39.848 39.000 -0.962 0.000 1.146 52 F HN 0.496 nan 8.300 nan 0.000 0.447 53 H N 0.330 119.320 119.070 -0.134 0.000 2.562 53 H HA 0.521 5.077 4.556 -0.001 0.000 0.314 53 H C 0.223 175.570 175.328 0.033 0.000 1.079 53 H CA -0.295 55.727 56.048 -0.043 0.000 1.349 53 H CB 1.189 30.931 29.762 -0.034 0.000 1.432 53 H HN 0.654 nan 8.280 nan 0.000 0.479 54 T N -0.674 113.991 114.554 0.185 0.000 2.907 54 T HA 0.112 4.462 4.350 -0.001 0.000 0.290 54 T C 1.050 175.853 174.700 0.171 0.000 1.066 54 T CA -1.176 61.070 62.100 0.244 0.000 1.012 54 T CB 1.167 70.211 68.868 0.294 0.000 1.184 54 T HN 0.724 nan 8.240 nan 0.000 0.522 55 N N 0.503 119.297 118.700 0.156 0.000 2.626 55 N HA -0.072 4.667 4.740 -0.001 0.000 0.193 55 N C 0.587 176.147 175.510 0.084 0.000 1.213 55 N CA 0.103 53.216 53.050 0.104 0.000 0.914 55 N CB -0.237 38.302 38.487 0.088 0.000 0.994 55 N HN 0.659 nan 8.380 nan 0.000 0.447 56 R N -0.311 120.244 120.500 0.093 0.000 2.615 56 R HA 0.289 4.628 4.340 -0.001 0.000 0.448 56 R C -0.007 176.332 176.300 0.064 0.000 1.009 56 R CA 0.157 56.299 56.100 0.069 0.000 1.111 56 R CB 0.868 31.207 30.300 0.065 0.000 1.461 56 R HN 0.270 nan 8.270 nan 0.000 0.587 57 G N 2.347 111.190 108.800 0.072 0.000 2.662 57 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.686 57 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.686 57 G C -2.962 171.967 174.900 0.048 0.000 1.271 57 G CA -1.202 43.932 45.100 0.057 0.000 0.816 57 G HN -0.032 nan 8.290 nan 0.000 0.608 58 P HA 0.494 nan 4.420 nan 0.000 0.271 58 P C -0.179 177.069 177.300 -0.087 0.000 1.216 58 P CA 0.010 63.056 63.100 -0.088 0.000 0.776 58 P CB 0.867 32.478 31.700 -0.148 0.000 0.881 59 I N 2.361 122.876 120.570 -0.092 0.000 2.465 59 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 59 I C 0.510 176.542 176.117 -0.141 0.000 1.014 59 I CA -0.870 60.371 61.300 -0.097 0.000 1.093 59 I CB 2.315 40.311 38.000 -0.007 0.000 1.267 59 I HN 0.239 nan 8.210 nan 0.000 0.431 60 K N 6.212 126.479 120.400 -0.222 0.000 2.235 60 K HA 0.520 4.840 4.320 -0.001 0.000 0.266 60 K C -1.687 174.821 176.600 -0.153 0.000 0.980 60 K CA -0.425 55.771 56.287 -0.151 0.000 0.849 60 K CB 1.093 33.511 32.500 -0.137 0.000 1.098 60 K HN 0.317 nan 8.250 nan 0.000 0.445 61 F N 3.098 123.150 119.950 0.170 0.000 2.388 61 F HA 0.296 4.822 4.527 -0.001 0.000 0.358 61 F C 0.177 176.100 175.800 0.205 0.000 1.122 61 F CA -0.883 57.277 58.000 0.268 0.000 1.056 61 F CB 1.256 40.479 39.000 0.371 0.000 1.155 61 F HN 0.422 nan 8.300 nan 0.000 0.461 62 N N 3.514 122.453 118.700 0.399 0.000 2.439 62 N HA 0.165 4.904 4.740 -0.001 0.000 0.243 62 N C -0.719 175.081 175.510 0.483 0.000 1.088 62 N CA -0.082 53.175 53.050 0.345 0.000 0.940 62 N CB 1.385 40.076 38.487 0.339 0.000 1.180 62 N HN 0.198 nan 8.380 nan 0.000 0.505 63 V N 2.956 123.096 119.914 0.376 0.000 2.427 63 V HA 0.104 4.224 4.120 -0.001 0.000 0.268 63 V C -0.199 176.083 176.094 0.314 0.000 1.046 63 V CA -0.596 61.940 62.300 0.392 0.000 0.970 63 V CB -0.041 31.979 31.823 0.327 0.000 1.001 63 V HN 0.505 nan 8.190 nan 0.000 0.476 64 W N 3.351 124.729 121.300 0.130 0.000 2.316 64 W HA 0.349 5.009 4.660 -0.001 0.000 0.339 64 W C 0.359 176.912 176.519 0.057 0.000 1.002 64 W CA -1.099 56.284 57.345 0.063 0.000 1.465 64 W CB 0.322 29.833 29.460 0.086 0.000 1.300 64 W HN 0.523 nan 8.180 nan 0.000 0.378 65 D N 3.028 123.525 120.400 0.162 0.000 2.402 65 D HA 0.057 4.696 4.640 -0.001 0.000 0.235 65 D C 0.557 176.900 176.300 0.072 0.000 1.226 65 D CA 0.141 54.225 54.000 0.140 0.000 0.918 65 D CB 0.447 41.345 40.800 0.164 0.000 1.043 65 D HN 0.230 nan 8.370 nan 0.000 0.506 66 T N 0.373 114.985 114.554 0.097 0.000 2.849 66 T HA 0.626 4.976 4.350 -0.001 0.000 0.284 66 T C 0.440 175.210 174.700 0.117 0.000 1.004 66 T CA -0.986 61.168 62.100 0.090 0.000 1.021 66 T CB 1.403 70.410 68.868 0.232 0.000 1.013 66 T HN 0.337 nan 8.240 nan 0.000 0.527 67 A N 0.664 123.595 122.820 0.185 0.000 2.409 67 A HA 0.599 4.918 4.320 -0.001 0.000 0.262 67 A C 1.419 179.167 177.584 0.273 0.000 1.113 67 A CA -0.265 51.919 52.037 0.245 0.000 0.790 67 A CB -0.019 19.173 19.000 0.319 0.000 1.046 67 A HN 1.141 nan 8.150 nan 0.000 0.496 68 G N 0.822 109.770 108.800 0.247 0.000 2.662 68 G HA2 0.070 4.029 3.960 -0.001 0.000 0.212 68 G HA3 0.070 4.029 3.960 -0.001 0.000 0.212 68 G C 0.486 175.593 174.900 0.344 0.000 1.141 68 G CA -0.026 45.243 45.100 0.282 0.000 0.797 68 G HN 0.679 nan 8.290 nan 0.000 0.531 69 Q N 1.153 121.118 119.800 0.276 0.000 2.286 69 Q HA 0.080 4.419 4.340 -0.001 0.000 0.267 69 Q C 1.007 177.046 176.000 0.066 0.000 1.028 69 Q CA -0.281 55.593 55.803 0.118 0.000 0.901 69 Q CB 1.565 30.277 28.738 -0.043 0.000 1.183 69 Q HN 0.329 nan 8.270 nan 0.000 0.392 70 E N 3.961 124.178 120.200 0.029 0.000 2.114 70 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 70 E C 0.663 177.248 176.600 -0.025 0.000 1.008 70 E CA 1.694 58.105 56.400 0.017 0.000 0.810 70 E CB 0.339 30.026 29.700 -0.021 0.000 0.739 70 E HN 0.505 nan 8.360 nan 0.000 0.456 71 K N -0.811 119.484 120.400 -0.175 0.000 2.211 71 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 71 K C 1.414 178.019 176.600 0.008 0.000 1.050 71 K CA 0.899 57.075 56.287 -0.185 0.000 0.945 71 K CB -0.097 32.173 32.500 -0.384 0.000 0.732 71 K HN 0.104 nan 8.250 nan 0.000 0.451 72 F N -0.048 119.965 119.950 0.104 0.000 2.639 72 F HA 0.257 4.783 4.527 -0.001 0.000 0.300 72 F C 1.812 177.705 175.800 0.155 0.000 1.109 72 F CA -0.895 57.173 58.000 0.113 0.000 1.335 72 F CB -0.634 38.430 39.000 0.106 0.000 1.014 72 F HN -0.028 nan 8.300 nan 0.000 0.537 73 G N 0.434 109.412 108.800 0.296 0.000 2.450 73 G HA2 0.117 4.077 3.960 -0.001 0.000 0.220 73 G HA3 0.117 4.077 3.960 -0.001 0.000 0.220 73 G C 1.553 176.651 174.900 0.329 0.000 1.130 73 G CA 0.864 46.140 45.100 0.294 0.000 0.760 73 G HN 0.689 nan 8.290 nan 0.000 0.557 74 G N 0.101 109.055 108.800 0.257 0.000 2.561 74 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.289 74 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.289 74 G C 1.077 176.018 174.900 0.067 0.000 1.169 74 G CA 0.377 45.618 45.100 0.235 0.000 0.980 74 G HN 0.654 nan 8.290 nan 0.000 0.550 75 L N 1.980 123.109 121.223 -0.157 0.000 2.395 75 L HA 0.113 4.453 4.340 -0.001 0.000 0.218 75 L C 2.297 178.886 176.870 -0.469 0.000 1.130 75 L CA 1.486 56.038 54.840 -0.480 0.000 0.826 75 L CB -0.465 41.067 42.059 -0.878 0.000 0.941 75 L HN 0.746 nan 8.230 nan 0.000 0.451 76 R N -0.682 119.670 120.500 -0.247 0.000 3.896 76 R HA -0.355 3.985 4.340 -0.001 0.000 0.391 76 R C 1.279 177.395 176.300 -0.307 0.000 0.244 76 R CA 1.722 57.818 56.100 -0.006 0.000 1.261 76 R CB -1.685 28.611 30.300 -0.007 0.000 0.966 76 R HN 0.110 nan 8.270 nan 0.000 0.576 77 D N 0.467 120.613 120.400 -0.424 0.000 2.149 77 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 77 D C 1.928 177.871 176.300 -0.595 0.000 1.001 77 D CA 2.059 55.639 54.000 -0.700 0.000 0.849 77 D CB -0.813 39.786 40.800 -0.335 0.000 0.939 77 D HN 0.616 nan 8.370 nan 0.000 0.449 78 G N -0.903 107.641 108.800 -0.426 0.000 2.479 78 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 78 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 78 G C 1.132 175.886 174.900 -0.244 0.000 1.115 78 G CA 0.481 45.388 45.100 -0.320 0.000 0.757 78 G HN 0.322 nan 8.290 nan 0.000 0.560 79 Y N -0.605 119.654 120.300 -0.068 0.000 2.561 79 Y HA 0.103 4.653 4.550 -0.001 0.000 0.291 79 Y C 1.972 177.891 175.900 0.032 0.000 1.141 79 Y CA -0.319 57.824 58.100 0.072 0.000 1.303 79 Y CB -0.169 38.486 38.460 0.325 0.000 1.015 79 Y HN 0.235 nan 8.280 nan 0.000 0.547 80 Y N -0.272 120.045 120.300 0.028 0.000 2.544 80 Y HA 0.111 4.661 4.550 -0.001 0.000 0.286 80 Y C 0.965 176.802 175.900 -0.106 0.000 1.141 80 Y CA -1.083 56.993 58.100 -0.041 0.000 1.299 80 Y CB -1.112 37.362 38.460 0.024 0.000 1.030 80 Y HN -0.041 nan 8.280 nan 0.000 0.543 81 I N 2.076 122.659 120.570 0.021 0.000 2.845 81 I HA -0.230 3.939 4.170 -0.001 0.000 0.290 81 I C 0.659 176.732 176.117 -0.073 0.000 1.202 81 I CA 0.926 62.211 61.300 -0.025 0.000 1.406 81 I CB -0.116 37.861 38.000 -0.038 0.000 1.383 81 I HN 0.336 nan 8.210 nan 0.000 0.549 82 Q N 2.242 122.025 119.800 -0.028 0.000 2.489 82 Q HA -0.210 4.129 4.340 -0.001 0.000 0.259 82 Q C 0.201 176.180 176.000 -0.036 0.000 0.934 82 Q CA 0.511 56.300 55.803 -0.023 0.000 1.131 82 Q CB -1.360 27.366 28.738 -0.019 0.000 1.472 82 Q HN 0.857 nan 8.270 nan 0.000 0.560 83 A N 0.491 123.282 122.820 -0.049 0.000 2.445 83 A HA 0.204 4.523 4.320 -0.001 0.000 0.242 83 A C 0.854 178.452 177.584 0.022 0.000 1.075 83 A CA 0.349 52.359 52.037 -0.046 0.000 0.777 83 A CB 0.413 19.378 19.000 -0.059 0.000 1.013 83 A HN 0.391 nan 8.150 nan 0.000 0.493 84 Q N -0.459 119.387 119.800 0.076 0.000 2.246 84 Q HA 0.256 4.596 4.340 -0.001 0.000 0.222 84 Q C -0.164 175.870 176.000 0.057 0.000 0.851 84 Q CA 0.451 56.308 55.803 0.089 0.000 0.945 84 Q CB 0.534 29.386 28.738 0.189 0.000 1.122 84 Q HN 0.973 nan 8.270 nan 0.000 0.508 85 C N -3.234 116.112 119.300 0.076 0.000 3.231 85 C HA 0.933 5.392 4.460 -0.001 0.000 0.343 85 C C -1.428 173.596 174.990 0.057 0.000 1.349 85 C CA -1.015 58.047 59.018 0.072 0.000 1.209 85 C CB 0.999 28.802 27.740 0.105 0.000 1.475 85 C HN 0.166 nan 8.230 nan 0.000 0.460 86 A N 0.647 123.492 122.820 0.041 0.000 2.606 86 A HA 0.909 5.228 4.320 -0.001 0.000 0.293 86 A C -1.613 175.963 177.584 -0.014 0.000 1.082 86 A CA -0.568 51.466 52.037 -0.004 0.000 0.685 86 A CB 1.129 20.088 19.000 -0.068 0.000 1.284 86 A HN 1.193 nan 8.150 nan 0.000 0.408 87 I N 1.428 121.965 120.570 -0.054 0.000 2.466 87 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 87 I C -0.993 175.071 176.117 -0.088 0.000 1.026 87 I CA -0.325 60.917 61.300 -0.097 0.000 1.078 87 I CB 1.770 39.662 38.000 -0.180 0.000 1.249 87 I HN 0.489 nan 8.210 nan 0.000 0.429 88 I N 6.402 126.947 120.570 -0.043 0.000 2.339 88 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 88 I C -0.275 175.824 176.117 -0.029 0.000 0.994 88 I CA -0.452 60.832 61.300 -0.026 0.000 1.191 88 I CB 1.693 39.762 38.000 0.115 0.000 1.343 88 I HN 0.508 nan 8.210 nan 0.000 0.458 89 M N 8.684 128.213 119.600 -0.118 0.000 2.336 89 M HA 0.578 5.057 4.480 -0.001 0.000 0.342 89 M C -1.102 175.218 176.300 0.033 0.000 1.128 89 M CA -0.267 54.960 55.300 -0.122 0.000 1.016 89 M CB 1.136 33.611 32.600 -0.208 0.000 1.665 89 M HN 0.433 nan 8.290 nan 0.000 0.445 90 F N 0.759 120.700 119.950 -0.014 0.000 2.629 90 F HA 0.699 5.226 4.527 -0.001 0.000 0.316 90 F C -1.266 174.562 175.800 0.047 0.000 1.081 90 F CA -1.194 56.837 58.000 0.051 0.000 0.954 90 F CB 1.030 40.126 39.000 0.159 0.000 1.337 90 F HN 0.464 nan 8.300 nan 0.000 0.474 91 D N 1.445 121.996 120.400 0.252 0.000 2.329 91 D HA 0.241 4.881 4.640 -0.001 0.000 0.232 91 D C 0.752 177.180 176.300 0.213 0.000 1.088 91 D CA -0.247 53.814 54.000 0.101 0.000 0.835 91 D CB 2.100 42.955 40.800 0.092 0.000 1.078 91 D HN 0.480 nan 8.370 nan 0.000 0.495 92 V N 3.410 123.367 119.914 0.071 0.000 3.026 92 V HA -0.146 3.973 4.120 -0.001 0.000 0.265 92 V C 1.873 178.036 176.094 0.116 0.000 1.121 92 V CA 1.645 64.037 62.300 0.153 0.000 1.142 92 V CB -0.310 31.546 31.823 0.056 0.000 0.730 92 V HN 0.613 nan 8.190 nan 0.000 0.503 93 T N -1.502 113.104 114.554 0.087 0.000 3.086 93 T HA 0.110 4.459 4.350 -0.001 0.000 0.250 93 T C 0.688 175.438 174.700 0.083 0.000 1.074 93 T CA 0.568 62.709 62.100 0.068 0.000 0.988 93 T CB 0.123 69.019 68.868 0.046 0.000 0.988 93 T HN 0.323 nan 8.240 nan 0.000 0.530 94 S N 0.719 116.491 115.700 0.120 0.000 2.789 94 S HA 0.364 4.833 4.470 -0.001 0.000 0.286 94 S C 0.777 175.468 174.600 0.153 0.000 1.153 94 S CA -0.897 57.375 58.200 0.120 0.000 1.084 94 S CB 0.605 63.874 63.200 0.115 0.000 1.036 94 S HN 0.145 nan 8.310 nan 0.000 0.484 95 R N 2.759 123.329 120.500 0.116 0.000 2.105 95 R HA -0.029 4.310 4.340 -0.001 0.000 0.239 95 R C 2.022 178.392 176.300 0.117 0.000 1.135 95 R CA 1.334 57.503 56.100 0.116 0.000 0.967 95 R CB -0.838 29.507 30.300 0.075 0.000 0.861 95 R HN 0.487 nan 8.270 nan 0.000 0.442 96 V N 1.376 121.346 119.914 0.094 0.000 2.626 96 V HA -0.205 3.915 4.120 -0.001 0.000 0.252 96 V C 1.992 178.140 176.094 0.091 0.000 1.067 96 V CA 2.323 64.665 62.300 0.071 0.000 1.081 96 V CB -0.497 31.364 31.823 0.062 0.000 0.686 96 V HN 0.672 nan 8.190 nan 0.000 0.468 97 T N -2.911 111.734 114.554 0.153 0.000 2.995 97 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 97 T C 1.783 176.593 174.700 0.184 0.000 1.091 97 T CA 1.564 63.790 62.100 0.209 0.000 1.128 97 T CB -0.490 68.534 68.868 0.259 0.000 0.891 97 T HN 0.606 nan 8.240 nan 0.000 0.492 98 Y N 1.719 121.989 120.300 -0.050 0.000 2.365 98 Y HA 0.323 4.872 4.550 -0.001 0.000 0.293 98 Y C 2.342 178.076 175.900 -0.276 0.000 1.119 98 Y CA 0.645 58.495 58.100 -0.417 0.000 1.203 98 Y CB -0.140 37.945 38.460 -0.625 0.000 1.026 98 Y HN 0.082 nan 8.280 nan 0.000 0.549 99 K N 0.423 120.669 120.400 -0.257 0.000 2.148 99 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 99 K C 1.132 177.560 176.600 -0.286 0.000 1.050 99 K CA 1.719 57.835 56.287 -0.284 0.000 0.942 99 K CB -0.282 32.156 32.500 -0.103 0.000 0.724 99 K HN 0.492 nan 8.250 nan 0.000 0.446 100 N N -0.127 118.474 118.700 -0.166 0.000 2.467 100 N HA -0.053 4.687 4.740 -0.001 0.000 0.184 100 N C 1.373 176.822 175.510 -0.102 0.000 1.106 100 N CA -0.150 52.825 53.050 -0.124 0.000 0.892 100 N CB 0.408 38.904 38.487 0.015 0.000 0.969 100 N HN -0.080 nan 8.380 nan 0.000 0.454 101 V N 1.962 121.745 119.914 -0.217 0.000 2.282 101 V HA -0.195 3.925 4.120 -0.001 0.000 0.249 101 V C -0.731 175.086 176.094 -0.462 0.000 1.057 101 V CA 1.960 64.107 62.300 -0.254 0.000 1.032 101 V CB -1.110 30.359 31.823 -0.590 0.000 0.645 101 V HN 0.242 nan 8.190 nan 0.000 0.447 102 P HA -0.115 nan 4.420 nan 0.000 0.216 102 P C 1.344 178.546 177.300 -0.163 0.000 1.150 102 P CA 1.368 64.100 63.100 -0.615 0.000 0.837 102 P CB -0.137 31.314 31.700 -0.415 0.000 0.786 103 N N -1.802 116.776 118.700 -0.203 0.000 2.188 103 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 103 N C 1.678 177.095 175.510 -0.156 0.000 1.018 103 N CA 1.132 54.056 53.050 -0.210 0.000 0.858 103 N CB -0.715 37.553 38.487 -0.365 0.000 0.989 103 N HN 0.336 nan 8.380 nan 0.000 0.426 104 W N 0.622 121.918 121.300 -0.007 0.000 2.381 104 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 104 W C 2.514 179.075 176.519 0.072 0.000 1.205 104 W CA 0.773 58.152 57.345 0.056 0.000 1.285 104 W CB -0.592 28.895 29.460 0.045 0.000 1.133 104 W HN 0.290 nan 8.180 nan 0.000 0.521 105 H N 0.497 119.698 119.070 0.218 0.000 2.353 105 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 105 H C 2.397 177.835 175.328 0.183 0.000 1.090 105 H CA 2.254 58.435 56.048 0.221 0.000 1.327 105 H CB -0.133 29.839 29.762 0.350 0.000 1.383 105 H HN -0.074 nan 8.280 nan 0.000 0.508 106 R N 0.269 120.862 120.500 0.155 0.000 2.081 106 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 106 R C 1.285 177.617 176.300 0.053 0.000 1.131 106 R CA 1.906 58.057 56.100 0.085 0.000 0.960 106 R CB -0.138 30.209 30.300 0.078 0.000 0.856 106 R HN 0.410 nan 8.270 nan 0.000 0.436 107 D N 0.822 121.287 120.400 0.107 0.000 2.117 107 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 107 D C 2.051 178.520 176.300 0.282 0.000 0.987 107 D CA 1.084 55.207 54.000 0.206 0.000 0.829 107 D CB -0.210 40.788 40.800 0.330 0.000 0.961 107 D HN 0.269 nan 8.370 nan 0.000 0.460 108 L N 0.635 121.949 121.223 0.151 0.000 2.017 108 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 108 L C 2.543 179.397 176.870 -0.026 0.000 1.073 108 L CA 1.006 55.832 54.840 -0.024 0.000 0.745 108 L CB -0.504 41.448 42.059 -0.178 0.000 0.894 108 L HN 0.041 nan 8.230 nan 0.000 0.432 109 V N -3.233 116.614 119.914 -0.111 0.000 2.970 109 V HA -0.104 4.015 4.120 -0.001 0.000 0.260 109 V C 2.129 178.223 176.094 0.001 0.000 1.100 109 V CA 1.019 63.273 62.300 -0.075 0.000 1.122 109 V CB -0.767 30.984 31.823 -0.120 0.000 0.721 109 V HN 0.363 nan 8.190 nan 0.000 0.483 110 R N -0.296 120.223 120.500 0.032 0.000 2.313 110 R HA 0.242 4.581 4.340 -0.001 0.000 0.199 110 R C 1.507 177.839 176.300 0.053 0.000 0.958 110 R CA 0.840 56.965 56.100 0.041 0.000 1.047 110 R CB 0.407 30.732 30.300 0.040 0.000 0.955 110 R HN 0.563 nan 8.270 nan 0.000 0.481 111 V N -1.176 118.788 119.914 0.083 0.000 3.250 111 V HA 0.070 4.189 4.120 -0.001 0.000 0.240 111 V C 0.387 176.522 176.094 0.069 0.000 1.275 111 V CA 0.327 62.682 62.300 0.091 0.000 1.206 111 V CB 1.119 33.046 31.823 0.173 0.000 0.976 111 V HN 0.141 nan 8.190 nan 0.000 0.467 112 C N 1.263 120.596 119.300 0.055 0.000 2.281 112 C HA 0.384 4.843 4.460 -0.001 0.000 0.325 112 C C 1.700 176.699 174.990 0.015 0.000 1.282 112 C CA -0.553 58.481 59.018 0.028 0.000 1.640 112 C CB 0.962 28.706 27.740 0.008 0.000 2.288 112 C HN 0.553 nan 8.230 nan 0.000 0.507 113 E N 2.347 122.558 120.200 0.018 0.000 1.997 113 E HA -0.207 4.142 4.350 -0.001 0.000 0.201 113 E C 0.891 177.502 176.600 0.019 0.000 1.011 113 E CA 1.237 57.647 56.400 0.018 0.000 0.847 113 E CB 0.029 29.739 29.700 0.018 0.000 0.787 113 E HN 0.808 nan 8.360 nan 0.000 0.472 114 N N 0.331 119.043 118.700 0.020 0.000 2.672 114 N HA 0.163 4.902 4.740 -0.001 0.000 0.295 114 N C -0.571 174.954 175.510 0.024 0.000 1.924 114 N CA -0.216 52.849 53.050 0.025 0.000 0.851 114 N CB 0.267 38.767 38.487 0.021 0.000 1.281 114 N HN 0.146 nan 8.380 nan 0.000 0.494 115 I N -1.223 119.363 120.570 0.027 0.000 2.577 115 I HA 0.633 4.803 4.170 -0.001 0.000 0.300 115 I C -2.282 173.872 176.117 0.063 0.000 0.990 115 I CA -2.056 59.260 61.300 0.027 0.000 1.283 115 I CB 1.032 39.044 38.000 0.020 0.000 1.411 115 I HN 0.043 nan 8.210 nan 0.000 0.515 116 P HA 0.380 nan 4.420 nan 0.000 0.276 116 P C -0.880 176.562 177.300 0.237 0.000 1.235 116 P CA 0.135 63.334 63.100 0.166 0.000 0.772 116 P CB 1.191 32.890 31.700 -0.003 0.000 0.871 117 I N 2.993 123.739 120.570 0.293 0.000 2.466 117 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 117 I C -0.194 175.993 176.117 0.116 0.000 1.026 117 I CA -1.163 60.252 61.300 0.192 0.000 1.078 117 I CB 2.397 40.508 38.000 0.183 0.000 1.249 117 I HN 0.009 nan 8.210 nan 0.000 0.429 118 V N 6.419 126.355 119.914 0.038 0.000 2.435 118 V HA 0.384 4.504 4.120 -0.001 0.000 0.290 118 V C -0.318 175.737 176.094 -0.064 0.000 1.030 118 V CA -0.732 61.485 62.300 -0.138 0.000 0.881 118 V CB 1.982 33.730 31.823 -0.124 0.000 0.983 118 V HN 0.420 nan 8.190 nan 0.000 0.445 119 L N 5.290 126.490 121.223 -0.039 0.000 2.275 119 L HA 0.635 4.975 4.340 -0.001 0.000 0.288 119 L C -0.503 176.372 176.870 0.008 0.000 1.046 119 L CA 0.340 55.264 54.840 0.141 0.000 0.805 119 L CB 0.935 43.225 42.059 0.386 0.000 1.193 119 L HN 0.794 nan 8.230 nan 0.000 0.426 120 C N 3.799 123.070 119.300 -0.049 0.000 2.369 120 C HA 0.756 5.215 4.460 -0.001 0.000 0.322 120 C C 0.603 175.296 174.990 -0.496 0.000 1.258 120 C CA -0.855 57.970 59.018 -0.321 0.000 1.487 120 C CB 0.869 28.361 27.740 -0.412 0.000 2.165 120 C HN 0.991 nan 8.230 nan 0.000 0.483 121 G N 2.951 111.387 108.800 -0.608 0.000 2.356 121 G HA2 0.422 4.382 3.960 -0.001 0.000 0.312 121 G HA3 0.422 4.382 3.960 -0.001 0.000 0.312 121 G C -0.545 174.025 174.900 -0.550 0.000 1.096 121 G CA -0.003 44.454 45.100 -1.071 0.000 0.950 121 G HN 0.727 nan 8.290 nan 0.000 0.428 122 N N 1.186 119.577 118.700 -0.514 0.000 2.482 122 N HA 0.346 5.086 4.740 -0.001 0.000 0.279 122 N C 0.427 175.860 175.510 -0.128 0.000 1.182 122 N CA -0.558 52.343 53.050 -0.249 0.000 0.969 122 N CB 0.640 38.996 38.487 -0.218 0.000 1.201 122 N HN 0.515 nan 8.380 nan 0.000 0.523 123 K N -0.433 119.939 120.400 -0.046 0.000 3.218 123 K HA -0.115 4.205 4.320 -0.001 0.000 0.276 123 K C 0.563 177.150 176.600 -0.023 0.000 1.173 123 K CA 0.686 56.966 56.287 -0.011 0.000 0.812 123 K CB -2.361 30.138 32.500 -0.001 0.000 1.275 123 K HN 0.412 nan 8.250 nan 0.000 0.504 124 V N -1.840 118.056 119.914 -0.029 0.000 3.510 124 V HA -0.146 3.974 4.120 -0.001 0.000 0.270 124 V C 1.976 178.017 176.094 -0.088 0.000 1.201 124 V CA 1.581 63.850 62.300 -0.051 0.000 1.166 124 V CB -0.271 31.519 31.823 -0.054 0.000 0.825 124 V HN 0.411 nan 8.190 nan 0.000 0.484 125 D N 0.572 120.928 120.400 -0.074 0.000 2.183 125 D HA -0.089 4.551 4.640 -0.001 0.000 0.203 125 D C 1.000 177.258 176.300 -0.069 0.000 0.969 125 D CA 0.300 54.245 54.000 -0.092 0.000 0.842 125 D CB -0.201 40.543 40.800 -0.093 0.000 0.957 125 D HN 0.408 nan 8.370 nan 0.000 0.484 126 I N 2.220 122.764 120.570 -0.043 0.000 2.752 126 I HA -0.095 4.074 4.170 -0.001 0.000 0.289 126 I C 1.720 177.819 176.117 -0.030 0.000 1.197 126 I CA -0.005 61.280 61.300 -0.026 0.000 1.432 126 I CB 0.635 38.632 38.000 -0.005 0.000 1.359 126 I HN -0.075 nan 8.210 nan 0.000 0.571 127 K N 5.720 126.104 120.400 -0.026 0.000 1.975 127 K HA -0.219 4.101 4.320 -0.001 0.000 0.230 127 K C 0.281 176.870 176.600 -0.020 0.000 1.044 127 K CA 1.943 58.215 56.287 -0.025 0.000 1.022 127 K CB -0.217 32.273 32.500 -0.017 0.000 0.739 127 K HN 0.801 nan 8.250 nan 0.000 0.446 128 D N 0.823 121.218 120.400 -0.009 0.000 2.313 128 D HA 0.101 4.740 4.640 -0.001 0.000 0.239 128 D C -0.717 175.585 176.300 0.003 0.000 1.142 128 D CA -0.156 53.842 54.000 -0.004 0.000 0.847 128 D CB 0.626 41.426 40.800 0.000 0.000 1.082 128 D HN 0.151 nan 8.370 nan 0.000 0.480 129 R N 2.052 122.553 120.500 0.001 0.000 2.340 129 R HA 0.146 4.486 4.340 -0.001 0.000 0.300 129 R C 1.128 177.439 176.300 0.018 0.000 1.069 129 R CA -0.692 55.416 56.100 0.013 0.000 0.984 129 R CB 1.178 31.484 30.300 0.010 0.000 1.003 129 R HN 0.304 nan 8.270 nan 0.000 0.459 130 K N 1.272 121.693 120.400 0.034 0.000 2.243 130 K HA 0.063 4.382 4.320 -0.001 0.000 0.201 130 K C 0.430 177.045 176.600 0.025 0.000 1.051 130 K CA 0.704 57.011 56.287 0.033 0.000 0.970 130 K CB 0.501 33.030 32.500 0.048 0.000 0.755 130 K HN 0.257 nan 8.250 nan 0.000 0.465 131 V N 3.449 123.385 119.914 0.037 0.000 2.257 131 V HA 0.177 4.296 4.120 -0.001 0.000 0.269 131 V C 0.015 176.094 176.094 -0.025 0.000 1.040 131 V CA -0.756 61.538 62.300 -0.011 0.000 0.813 131 V CB 0.809 32.648 31.823 0.027 0.000 1.065 131 V HN 0.048 nan 8.190 nan 0.000 0.457 132 K N 2.349 122.718 120.400 -0.051 0.000 2.168 132 K HA 0.531 4.851 4.320 -0.001 0.000 0.258 132 K C 1.551 178.104 176.600 -0.078 0.000 1.010 132 K CA 0.169 56.430 56.287 -0.043 0.000 0.929 132 K CB 1.223 33.703 32.500 -0.033 0.000 0.998 132 K HN 0.573 nan 8.250 nan 0.000 0.479 133 A N 2.486 125.278 122.820 -0.046 0.000 1.915 133 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 133 A C 2.057 179.588 177.584 -0.088 0.000 1.198 133 A CA 2.083 54.086 52.037 -0.058 0.000 0.647 133 A CB -0.527 18.469 19.000 -0.008 0.000 0.825 133 A HN 0.859 nan 8.150 nan 0.000 0.456 134 K N -0.434 119.928 120.400 -0.063 0.000 2.152 134 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 134 K C 1.940 178.491 176.600 -0.081 0.000 1.048 134 K CA 1.629 57.882 56.287 -0.056 0.000 0.933 134 K CB -0.187 32.290 32.500 -0.038 0.000 0.721 134 K HN 0.473 nan 8.250 nan 0.000 0.447 135 S N 0.628 116.251 115.700 -0.128 0.000 2.461 135 S HA 0.077 4.547 4.470 -0.001 0.000 0.228 135 S C 0.777 175.206 174.600 -0.284 0.000 1.005 135 S CA 0.188 58.287 58.200 -0.167 0.000 0.942 135 S CB 0.015 63.099 63.200 -0.193 0.000 0.776 135 S HN 0.222 nan 8.310 nan 0.000 0.514 136 I N 2.779 123.126 120.570 -0.373 0.000 2.406 136 I HA 0.066 4.236 4.170 -0.001 0.000 0.293 136 I C 0.832 176.937 176.117 -0.019 0.000 1.101 136 I CA -0.151 60.880 61.300 -0.448 0.000 1.334 136 I CB 0.775 38.421 38.000 -0.589 0.000 1.421 136 I HN 0.048 nan 8.210 nan 0.000 0.513 137 V N 2.662 122.669 119.914 0.155 0.000 3.411 137 V HA 0.097 4.216 4.120 -0.001 0.000 0.287 137 V C 1.475 177.606 176.094 0.063 0.000 1.543 137 V CA 0.059 62.398 62.300 0.065 0.000 1.028 137 V CB -0.401 31.427 31.823 0.009 0.000 0.840 137 V HN 0.580 nan 8.190 nan 0.000 0.435 138 F N 3.928 123.955 119.950 0.129 0.000 2.161 138 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 138 F C 2.695 178.476 175.800 -0.031 0.000 1.089 138 F CA 2.549 60.551 58.000 0.004 0.000 1.282 138 F CB -0.253 38.727 39.000 -0.035 0.000 1.010 138 F HN 0.573 nan 8.300 nan 0.000 0.485 139 H N -0.037 118.999 119.070 -0.057 0.000 2.421 139 H HA -0.087 4.469 4.556 -0.001 0.000 0.298 139 H C 2.054 177.254 175.328 -0.214 0.000 1.087 139 H CA 1.611 57.570 56.048 -0.149 0.000 1.330 139 H CB -1.048 28.686 29.762 -0.046 0.000 1.388 139 H HN 0.306 nan 8.280 nan 0.000 0.526 140 R N 0.816 120.840 120.500 -0.794 0.000 2.092 140 R HA -0.030 4.309 4.340 -0.001 0.000 0.231 140 R C 2.308 178.392 176.300 -0.360 0.000 1.119 140 R CA 0.865 56.641 56.100 -0.539 0.000 0.970 140 R CB 0.070 30.069 30.300 -0.501 0.000 0.864 140 R HN 0.208 nan 8.270 nan 0.000 0.440 141 K N 0.875 121.038 120.400 -0.395 0.000 2.057 141 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 141 K C 1.350 177.709 176.600 -0.402 0.000 1.049 141 K CA 1.171 57.236 56.287 -0.370 0.000 0.931 141 K CB 0.094 32.349 32.500 -0.408 0.000 0.714 141 K HN 0.023 nan 8.250 nan 0.000 0.440 142 K N 0.936 121.006 120.400 -0.549 0.000 2.455 142 K HA 0.113 4.432 4.320 -0.001 0.000 0.206 142 K C -0.420 176.037 176.600 -0.237 0.000 1.027 142 K CA -0.289 55.736 56.287 -0.437 0.000 1.113 142 K CB 0.089 32.149 32.500 -0.734 0.000 0.850 142 K HN 0.055 nan 8.250 nan 0.000 0.503 143 N N 1.243 119.822 118.700 -0.201 0.000 2.725 143 N HA -0.197 4.542 4.740 -0.001 0.000 0.251 143 N C -0.692 174.781 175.510 -0.061 0.000 1.031 143 N CA 0.685 53.673 53.050 -0.103 0.000 0.720 143 N CB -1.596 36.862 38.487 -0.049 0.000 0.930 143 N HN 0.280 nan 8.380 nan 0.000 0.543 144 L N -0.652 120.518 121.223 -0.088 0.000 2.365 144 L HA 0.474 4.813 4.340 -0.001 0.000 0.267 144 L C 0.929 177.681 176.870 -0.197 0.000 1.033 144 L CA -0.990 53.797 54.840 -0.088 0.000 0.802 144 L CB 0.947 42.990 42.059 -0.027 0.000 1.267 144 L HN 0.041 nan 8.230 nan 0.000 0.457 145 Q N 0.713 120.191 119.800 -0.536 0.000 2.235 145 Q HA 0.295 4.635 4.340 -0.001 0.000 0.250 145 Q C -1.603 174.017 176.000 -0.634 0.000 0.909 145 Q CA -0.007 55.279 55.803 -0.861 0.000 0.910 145 Q CB 1.179 28.745 28.738 -1.952 0.000 1.223 145 Q HN 0.364 nan 8.270 nan 0.000 0.432 146 Y N 3.167 122.998 120.300 -0.783 0.000 2.536 146 Y HA 0.636 5.185 4.550 -0.001 0.000 0.347 146 Y C -1.907 173.512 175.900 -0.802 0.000 1.000 146 Y CA -0.946 56.764 58.100 -0.651 0.000 1.051 146 Y CB 1.448 39.492 38.460 -0.693 0.000 1.259 146 Y HN 0.689 nan 8.280 nan 0.000 0.468 147 Y N 2.408 121.774 120.300 -1.556 0.000 2.442 147 Y HA 0.255 4.804 4.550 -0.001 0.000 0.330 147 Y C -0.899 174.347 175.900 -1.090 0.000 1.100 147 Y CA -1.560 55.932 58.100 -1.014 0.000 1.034 147 Y CB 1.467 39.577 38.460 -0.584 0.000 1.285 147 Y HN 0.559 nan 8.280 nan 0.000 0.440 148 D N 2.970 123.199 120.400 -0.284 0.000 2.350 148 D HA 0.430 5.069 4.640 -0.001 0.000 0.249 148 D C -0.610 175.705 176.300 0.025 0.000 1.119 148 D CA 0.500 54.494 54.000 -0.009 0.000 0.886 148 D CB 1.085 42.051 40.800 0.276 0.000 1.195 148 D HN 0.541 nan 8.370 nan 0.000 0.437 149 I N 0.541 121.104 120.570 -0.013 0.000 3.074 149 I HA 0.402 4.571 4.170 -0.001 0.000 0.310 149 I C -1.248 174.924 176.117 0.091 0.000 1.153 149 I CA -0.539 60.776 61.300 0.025 0.000 0.993 149 I CB 1.939 39.842 38.000 -0.162 0.000 1.237 149 I HN 0.213 nan 8.210 nan 0.000 0.443 150 S N 3.506 119.306 115.700 0.168 0.000 2.680 150 S HA 0.539 5.008 4.470 -0.001 0.000 0.262 150 S C 0.249 174.965 174.600 0.194 0.000 1.138 150 S CA 0.111 58.395 58.200 0.140 0.000 1.072 150 S CB 1.413 64.679 63.200 0.109 0.000 1.097 150 S HN 0.786 nan 8.310 nan 0.000 0.468 151 A N 4.538 127.512 122.820 0.257 0.000 2.067 151 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 151 A C 1.916 179.649 177.584 0.248 0.000 1.158 151 A CA 1.333 53.592 52.037 0.370 0.000 0.661 151 A CB -0.249 19.030 19.000 0.466 0.000 0.801 151 A HN 0.761 nan 8.150 nan 0.000 0.452 152 K N 0.138 120.573 120.400 0.057 0.000 2.067 152 K HA -0.070 4.250 4.320 -0.001 0.000 0.203 152 K C 2.014 178.412 176.600 -0.337 0.000 1.048 152 K CA 1.457 57.470 56.287 -0.456 0.000 0.954 152 K CB -0.092 32.010 32.500 -0.663 0.000 0.737 152 K HN 0.540 nan 8.250 nan 0.000 0.444 153 S N -0.180 115.411 115.700 -0.181 0.000 2.575 153 S HA 0.074 4.544 4.470 -0.001 0.000 0.215 153 S C 0.213 174.731 174.600 -0.136 0.000 0.966 153 S CA 0.422 58.535 58.200 -0.146 0.000 0.911 153 S CB -0.121 63.029 63.200 -0.084 0.000 0.780 153 S HN 0.437 nan 8.310 nan 0.000 0.514 154 N N -0.670 117.935 118.700 -0.159 0.000 2.828 154 N HA -0.218 4.522 4.740 -0.001 0.000 0.248 154 N C -0.478 174.999 175.510 -0.055 0.000 1.044 154 N CA 1.018 53.852 53.050 -0.361 0.000 0.851 154 N CB -2.322 35.690 38.487 -0.792 0.000 1.136 154 N HN 0.734 nan 8.380 nan 0.000 0.572 155 Y N 2.030 122.305 120.300 -0.041 0.000 2.745 155 Y HA 0.044 4.593 4.550 -0.001 0.000 0.335 155 Y C 1.066 177.020 175.900 0.091 0.000 1.212 155 Y CA 0.823 58.932 58.100 0.015 0.000 1.535 155 Y CB -0.540 37.913 38.460 -0.011 0.000 1.220 155 Y HN 0.288 nan 8.280 nan 0.000 0.531 156 N N 3.623 122.088 118.700 -0.392 0.000 2.713 156 N HA -0.338 4.402 4.740 -0.001 0.000 0.251 156 N C 0.534 176.052 175.510 0.014 0.000 1.117 156 N CA 0.587 53.424 53.050 -0.356 0.000 0.770 156 N CB -1.159 36.923 38.487 -0.675 0.000 1.137 156 N HN 0.698 nan 8.380 nan 0.000 0.566 157 F N 0.292 120.251 119.950 0.014 0.000 2.408 157 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 157 F C 1.600 177.706 175.800 0.510 0.000 1.090 157 F CA 1.075 59.250 58.000 0.291 0.000 1.427 157 F CB -0.197 38.919 39.000 0.192 0.000 1.070 157 F HN 0.119 nan 8.300 nan 0.000 0.549 158 E N 0.164 120.358 120.200 -0.010 0.000 2.364 158 E HA -0.042 4.307 4.350 -0.001 0.000 0.196 158 E C 1.888 178.460 176.600 -0.046 0.000 0.990 158 E CA -0.136 56.270 56.400 0.010 0.000 0.886 158 E CB 0.081 29.800 29.700 0.032 0.000 0.866 158 E HN 0.229 nan 8.360 nan 0.000 0.493 159 K N 0.795 121.038 120.400 -0.263 0.000 2.052 159 K HA -0.173 4.146 4.320 -0.001 0.000 0.215 159 K C -0.739 175.541 176.600 -0.535 0.000 1.053 159 K CA 1.588 57.502 56.287 -0.622 0.000 0.934 159 K CB -1.656 30.040 32.500 -1.341 0.000 0.717 159 K HN 0.141 nan 8.250 nan 0.000 0.450 160 P HA -0.141 nan 4.420 nan 0.000 0.215 160 P C 1.419 178.536 177.300 -0.304 0.000 1.157 160 P CA 1.380 64.308 63.100 -0.287 0.000 0.874 160 P CB -0.146 31.283 31.700 -0.452 0.000 0.790 161 F N -1.569 118.225 119.950 -0.259 0.000 2.234 161 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 161 F C 2.199 177.875 175.800 -0.207 0.000 1.087 161 F CA 0.714 58.436 58.000 -0.462 0.000 1.340 161 F CB -1.407 37.065 39.000 -0.880 0.000 1.031 161 F HN -0.150 nan 8.300 nan 0.000 0.500 162 L N -0.803 120.312 121.223 -0.181 0.000 2.027 162 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 162 L C 2.147 178.913 176.870 -0.174 0.000 1.074 162 L CA 1.700 56.193 54.840 -0.579 0.000 0.745 162 L CB -1.085 40.510 42.059 -0.774 0.000 0.898 162 L HN 0.308 nan 8.230 nan 0.000 0.433 163 W N -0.040 121.161 121.300 -0.165 0.000 2.355 163 W HA -0.192 4.468 4.660 -0.001 0.000 0.309 163 W C 2.258 178.757 176.519 -0.033 0.000 1.206 163 W CA 2.100 59.416 57.345 -0.048 0.000 1.284 163 W CB -0.231 29.278 29.460 0.080 0.000 1.145 163 W HN 0.123 nan 8.180 nan 0.000 0.502 164 L N 0.306 121.592 121.223 0.106 0.000 2.046 164 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 164 L C 2.714 179.563 176.870 -0.035 0.000 1.077 164 L CA 1.458 56.284 54.840 -0.023 0.000 0.747 164 L CB -1.491 40.618 42.059 0.083 0.000 0.896 164 L HN 0.095 nan 8.230 nan 0.000 0.432 165 A N 0.212 123.150 122.820 0.198 0.000 1.883 165 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 165 A C 2.372 179.923 177.584 -0.055 0.000 1.186 165 A CA 1.677 53.828 52.037 0.189 0.000 0.624 165 A CB -0.524 18.707 19.000 0.386 0.000 0.822 165 A HN 0.323 nan 8.150 nan 0.000 0.444 166 R N -0.940 119.470 120.500 -0.150 0.000 2.096 166 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 166 R C 2.266 178.387 176.300 -0.297 0.000 1.127 166 R CA 1.629 57.606 56.100 -0.205 0.000 0.968 166 R CB -0.182 29.976 30.300 -0.237 0.000 0.861 166 R HN 0.414 nan 8.270 nan 0.000 0.440 167 K N 0.434 120.549 120.400 -0.475 0.000 2.001 167 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 167 K C 1.811 178.204 176.600 -0.345 0.000 1.048 167 K CA 1.089 57.065 56.287 -0.519 0.000 0.932 167 K CB -0.170 31.833 32.500 -0.828 0.000 0.715 167 K HN -0.031 nan 8.250 nan 0.000 0.437 168 L N 0.809 121.807 121.223 -0.375 0.000 2.056 168 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 168 L C 2.142 178.873 176.870 -0.233 0.000 1.078 168 L CA 1.414 55.978 54.840 -0.460 0.000 0.749 168 L CB -1.034 40.355 42.059 -1.117 0.000 0.901 168 L HN 0.215 nan 8.230 nan 0.000 0.433 169 I N -0.144 120.346 120.570 -0.133 0.000 2.546 169 I HA -0.026 4.143 4.170 -0.001 0.000 0.255 169 I C 1.693 177.791 176.117 -0.032 0.000 1.163 169 I CA 1.164 62.460 61.300 -0.007 0.000 1.457 169 I CB -1.388 36.631 38.000 0.031 0.000 1.092 169 I HN 0.470 nan 8.210 nan 0.000 0.434 170 G N 1.690 110.439 108.800 -0.084 0.000 2.149 170 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.235 170 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.235 170 G C -0.046 174.821 174.900 -0.055 0.000 1.018 170 G CA 0.423 45.479 45.100 -0.074 0.000 0.728 170 G HN 0.428 nan 8.290 nan 0.000 0.508 171 D N -0.495 119.870 120.400 -0.058 0.000 2.469 171 D HA 0.545 5.184 4.640 -0.001 0.000 0.251 171 D C -1.283 174.985 176.300 -0.053 0.000 1.173 171 D CA -2.175 51.802 54.000 -0.038 0.000 0.882 171 D CB 1.695 42.488 40.800 -0.012 0.000 1.129 171 D HN 0.018 nan 8.370 nan 0.000 0.549 172 P HA 0.049 nan 4.420 nan 0.000 0.230 172 P C 0.173 177.454 177.300 -0.031 0.000 1.158 172 P CA 0.655 63.726 63.100 -0.049 0.000 0.769 172 P CB 0.284 31.966 31.700 -0.030 0.000 0.807 173 N N -1.183 117.506 118.700 -0.019 0.000 2.336 173 N HA 0.054 4.793 4.740 -0.001 0.000 0.189 173 N C 0.220 175.729 175.510 -0.001 0.000 1.113 173 N CA -0.225 52.822 53.050 -0.006 0.000 0.858 173 N CB -0.333 38.156 38.487 0.004 0.000 0.970 173 N HN 0.070 nan 8.380 nan 0.000 0.471 174 L N 1.678 122.896 121.223 -0.008 0.000 2.525 174 L HA 0.041 4.380 4.340 -0.001 0.000 0.278 174 L C -0.110 176.756 176.870 -0.007 0.000 1.218 174 L CA 0.597 55.447 54.840 0.016 0.000 0.878 174 L CB 0.324 42.395 42.059 0.019 0.000 1.127 174 L HN 0.077 nan 8.230 nan 0.000 0.492 175 E N 4.124 124.361 120.200 0.062 0.000 2.336 175 E HA 0.401 4.751 4.350 -0.001 0.000 0.267 175 E C -1.234 175.534 176.600 0.281 0.000 0.906 175 E CA -0.604 55.835 56.400 0.065 0.000 0.781 175 E CB 1.573 31.318 29.700 0.075 0.000 1.261 175 E HN 0.274 nan 8.360 nan 0.000 0.436 176 F N 0.438 120.429 119.950 0.070 0.000 2.399 176 F HA 0.730 5.256 4.527 -0.001 0.000 0.334 176 F C 0.879 176.746 175.800 0.113 0.000 1.097 176 F CA -0.883 57.182 58.000 0.108 0.000 1.076 176 F CB 0.811 39.878 39.000 0.111 0.000 1.162 176 F HN 0.418 nan 8.300 nan 0.000 0.495 177 V N 0.000 120.094 119.914 0.300 0.000 2.409 177 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 177 V CA 0.000 nan 62.300 nan 0.000 1.235 177 V CB 0.000 nan 31.823 nan 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556