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 1tjl_1_G DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.294 176.300 -0.010 0.000 0.893 7 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 8 K N 2.363 122.758 120.400 -0.007 0.000 2.086 8 K HA 0.051 4.371 4.320 0.000 0.000 0.215 8 K C -0.487 176.106 176.600 -0.011 0.000 1.207 8 K CA 0.583 56.866 56.287 -0.008 0.000 1.206 8 K CB -0.049 32.448 32.500 -0.005 0.000 1.253 8 K HN 0.374 nan 8.250 nan 0.000 0.234 9 T N -0.435 114.110 114.554 -0.015 0.000 2.863 9 T HA 0.101 4.451 4.350 0.000 0.000 0.285 9 T C 1.245 175.935 174.700 -0.017 0.000 1.009 9 T CA -0.811 61.279 62.100 -0.017 0.000 0.989 9 T CB 1.892 70.746 68.868 -0.023 0.000 1.004 9 T HN 0.238 nan 8.240 nan 0.000 0.455 10 S N 1.789 117.481 115.700 -0.014 0.000 2.359 10 S HA -0.095 4.375 4.470 0.000 0.000 0.224 10 S C 1.289 175.880 174.600 -0.015 0.000 1.035 10 S CA 0.681 58.875 58.200 -0.011 0.000 1.018 10 S CB -0.334 62.861 63.200 -0.008 0.000 0.876 10 S HN 0.862 nan 8.310 nan 0.000 0.448 11 S N 3.698 119.388 115.700 -0.018 0.000 2.448 11 S HA 0.410 4.880 4.470 0.000 0.000 0.279 11 S C 0.099 174.674 174.600 -0.041 0.000 1.195 11 S CA -0.922 57.265 58.200 -0.022 0.000 1.051 11 S CB -0.043 63.147 63.200 -0.017 0.000 0.948 11 S HN 0.166 nan 8.310 nan 0.000 0.493 12 L N 3.631 124.822 121.223 -0.053 0.000 3.595 12 L HA -0.155 4.185 4.340 0.000 0.000 0.425 12 L C 1.919 178.729 176.870 -0.100 0.000 1.139 12 L CA 0.925 55.715 54.840 -0.085 0.000 0.733 12 L CB -1.530 40.453 42.059 -0.126 0.000 1.061 12 L HN 1.101 nan 8.230 nan 0.000 0.766 13 S N 2.525 118.173 115.700 -0.087 0.000 2.528 13 S HA -0.133 4.337 4.470 0.000 0.000 0.244 13 S C 1.634 176.160 174.600 -0.123 0.000 0.982 13 S CA 0.825 58.979 58.200 -0.076 0.000 0.953 13 S CB -0.238 62.937 63.200 -0.043 0.000 0.754 13 S HN 0.626 nan 8.310 nan 0.000 0.529 14 I N 0.941 121.381 120.570 -0.217 0.000 2.202 14 I HA -0.111 4.059 4.170 0.000 0.000 0.242 14 I C 2.386 178.362 176.117 -0.235 0.000 1.091 14 I CA 1.175 62.262 61.300 -0.355 0.000 1.368 14 I CB -0.388 37.260 38.000 -0.586 0.000 1.058 14 I HN 0.294 nan 8.210 nan 0.000 0.410 15 L N 0.499 121.614 121.223 -0.181 0.000 2.201 15 L HA -0.140 4.200 4.340 0.000 0.000 0.212 15 L C 2.757 179.571 176.870 -0.094 0.000 1.105 15 L CA 0.936 55.694 54.840 -0.137 0.000 0.775 15 L CB -0.532 41.470 42.059 -0.095 0.000 0.913 15 L HN 0.260 nan 8.230 nan 0.000 0.440 16 A N 0.357 123.127 122.820 -0.083 0.000 1.897 16 A HA -0.125 4.195 4.320 0.000 0.000 0.215 16 A C 2.150 179.708 177.584 -0.042 0.000 1.181 16 A CA 0.941 52.947 52.037 -0.052 0.000 0.620 16 A CB -0.446 18.528 19.000 -0.043 0.000 0.821 16 A HN 0.277 nan 8.150 nan 0.000 0.443 17 I N 0.137 120.677 120.570 -0.049 0.000 2.151 17 I HA -0.244 3.926 4.170 0.000 0.000 0.243 17 I C 1.714 177.825 176.117 -0.010 0.000 1.080 17 I CA 0.835 62.128 61.300 -0.012 0.000 1.339 17 I CB -0.378 37.628 38.000 0.010 0.000 1.039 17 I HN 0.358 nan 8.210 nan 0.000 0.409 18 A N 0.220 123.016 122.820 -0.039 0.000 2.271 18 A HA 0.514 4.834 4.320 0.000 0.000 0.288 18 A C 1.045 178.606 177.584 -0.039 0.000 1.094 18 A CA 0.076 52.090 52.037 -0.039 0.000 0.828 18 A CB 0.362 19.316 19.000 -0.077 0.000 1.091 18 A HN 0.368 nan 8.150 nan 0.000 0.493 19 G N 0.074 108.856 108.800 -0.030 0.000 3.424 19 G HA2 0.412 4.372 3.960 0.000 0.000 0.263 19 G HA3 0.412 4.372 3.960 0.000 0.000 0.263 19 G C 0.043 174.929 174.900 -0.024 0.000 1.310 19 G CA 0.061 45.148 45.100 -0.023 0.000 1.089 19 G HN 0.503 nan 8.290 nan 0.000 0.534 20 V N -0.095 119.795 119.914 -0.039 0.000 2.644 20 V HA 0.398 4.518 4.120 0.000 0.000 0.295 20 V C -0.031 176.056 176.094 -0.011 0.000 1.053 20 V CA -0.760 61.524 62.300 -0.027 0.000 0.987 20 V CB 1.792 33.565 31.823 -0.084 0.000 1.006 20 V HN 0.349 nan 8.190 nan 0.000 0.472 21 E N 4.275 124.487 120.200 0.020 0.000 2.207 21 E HA 0.504 4.854 4.350 0.000 0.000 0.270 21 E C -2.699 173.934 176.600 0.055 0.000 0.927 21 E CA -2.195 54.212 56.400 0.012 0.000 0.799 21 E CB 1.757 31.450 29.700 -0.012 0.000 1.172 21 E HN 0.446 nan 8.360 nan 0.000 0.404 22 P HA -0.133 nan 4.420 nan 0.000 0.261 22 P C -1.235 176.083 177.300 0.031 0.000 1.173 22 P CA 0.487 63.632 63.100 0.076 0.000 0.760 22 P CB 0.054 31.776 31.700 0.037 0.000 0.783 23 Y N 3.318 123.551 120.300 -0.111 0.000 2.620 23 Y HA -0.049 4.501 4.550 0.000 0.000 0.330 23 Y C 0.868 176.678 175.900 -0.149 0.000 1.186 23 Y CA 0.518 58.423 58.100 -0.326 0.000 1.467 23 Y CB 0.271 38.325 38.460 -0.675 0.000 1.262 23 Y HN 0.347 nan 8.280 nan 0.000 0.550 24 Q N 6.490 125.831 119.800 -0.764 0.000 2.566 24 Q HA 0.082 4.422 4.340 0.000 0.000 0.221 24 Q C -0.452 175.264 176.000 -0.473 0.000 1.195 24 Q CA -0.359 55.167 55.803 -0.461 0.000 0.967 24 Q CB 0.035 28.554 28.738 -0.365 0.000 1.337 24 Q HN 0.641 nan 8.270 nan 0.000 0.553 25 E N 2.392 122.541 120.200 -0.085 0.000 2.351 25 E HA 0.098 4.448 4.350 0.000 0.000 0.266 25 E C -0.651 175.978 176.600 0.050 0.000 1.031 25 E CA 0.122 56.609 56.400 0.146 0.000 0.911 25 E CB 0.689 30.527 29.700 0.229 0.000 0.986 25 E HN 0.169 nan 8.360 nan 0.000 0.446 26 K N 3.901 124.340 120.400 0.065 0.000 2.126 26 K HA 0.126 4.446 4.320 0.000 0.000 0.257 26 K C -1.625 175.007 176.600 0.053 0.000 1.007 26 K CA -1.690 54.618 56.287 0.034 0.000 0.928 26 K CB 0.497 33.015 32.500 0.030 0.000 1.013 26 K HN 0.321 nan 8.250 nan 0.000 0.473 27 P HA -0.230 nan 4.420 nan 0.000 0.210 27 P C 0.735 178.063 177.300 0.047 0.000 1.151 27 P CA 1.423 64.545 63.100 0.035 0.000 0.949 27 P CB 0.058 31.772 31.700 0.023 0.000 0.786 28 G N -0.947 107.880 108.800 0.045 0.000 3.518 28 G HA2 0.048 4.008 3.960 0.000 0.000 0.273 28 G HA3 0.048 4.008 3.960 0.000 0.000 0.273 28 G C -0.158 174.780 174.900 0.064 0.000 1.199 28 G CA -0.169 44.961 45.100 0.050 0.000 0.899 28 G HN 0.280 nan 8.290 nan 0.000 0.533 29 E N 1.400 121.648 120.200 0.081 0.000 2.384 29 E HA 0.075 4.425 4.350 0.000 0.000 0.266 29 E C 0.348 177.011 176.600 0.105 0.000 1.012 29 E CA -0.204 56.253 56.400 0.094 0.000 0.901 29 E CB 1.077 30.852 29.700 0.125 0.000 0.967 29 E HN 0.269 nan 8.360 nan 0.000 0.435 30 E N 3.192 123.450 120.200 0.098 0.000 2.422 30 E HA -0.128 4.222 4.350 0.000 0.000 0.260 30 E C -0.008 176.688 176.600 0.160 0.000 1.108 30 E CA 0.016 56.490 56.400 0.123 0.000 0.943 30 E CB 0.432 30.194 29.700 0.104 0.000 0.961 30 E HN 0.501 nan 8.360 nan 0.000 0.443 31 Y N 3.210 123.542 120.300 0.053 0.000 2.274 31 Y HA -0.181 4.369 4.550 0.000 0.000 0.185 31 Y C 1.402 177.311 175.900 0.015 0.000 0.878 31 Y CA 1.457 59.570 58.100 0.022 0.000 0.853 31 Y CB -0.120 38.354 38.460 0.023 0.000 0.922 31 Y HN 0.436 nan 8.280 nan 0.000 0.590 32 M N 2.978 122.360 119.600 -0.364 0.000 3.442 32 M HA 0.069 4.549 4.480 0.000 0.000 0.232 32 M C -0.637 175.628 176.300 -0.059 0.000 1.508 32 M CA 0.091 55.188 55.300 -0.340 0.000 1.647 32 M CB -2.107 30.343 32.600 -0.248 0.000 1.126 32 M HN 0.470 nan 8.290 nan 0.000 0.557 33 N N 0.403 119.071 118.700 -0.053 0.000 2.405 33 N HA 0.118 4.858 4.740 0.000 0.000 0.269 33 N C 0.837 176.348 175.510 0.002 0.000 1.249 33 N CA -0.403 52.650 53.050 0.005 0.000 0.974 33 N CB 0.342 38.843 38.487 0.024 0.000 1.204 33 N HN 0.441 nan 8.380 nan 0.000 0.565 34 E N -1.130 119.083 120.200 0.022 0.000 2.086 34 E HA -0.330 4.020 4.350 0.000 0.000 0.200 34 E C 1.627 178.242 176.600 0.025 0.000 1.012 34 E CA 1.755 58.170 56.400 0.025 0.000 0.812 34 E CB -0.624 29.094 29.700 0.030 0.000 0.743 34 E HN 0.624 nan 8.360 nan 0.000 0.453 35 A N 1.069 123.908 122.820 0.031 0.000 1.930 35 A HA -0.205 4.115 4.320 0.000 0.000 0.217 35 A C 2.215 179.786 177.584 -0.022 0.000 1.175 35 A CA 1.626 53.697 52.037 0.057 0.000 0.627 35 A CB -0.391 18.688 19.000 0.133 0.000 0.815 35 A HN 0.342 nan 8.150 nan 0.000 0.443 36 Q N -0.530 119.185 119.800 -0.143 0.000 2.083 36 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 36 Q C 1.963 178.022 176.000 0.098 0.000 0.969 36 Q CA 1.375 57.032 55.803 -0.243 0.000 0.838 36 Q CB -0.309 28.238 28.738 -0.319 0.000 0.900 36 Q HN 0.691 nan 8.270 nan 0.000 0.436 37 L N 0.181 121.445 121.223 0.067 0.000 2.291 37 L HA -0.016 4.324 4.340 0.000 0.000 0.214 37 L C 2.384 179.281 176.870 0.046 0.000 1.120 37 L CA 0.969 55.862 54.840 0.089 0.000 0.799 37 L CB -0.591 41.491 42.059 0.037 0.000 0.925 37 L HN 0.080 nan 8.230 nan 0.000 0.446 38 A N -0.663 122.183 122.820 0.044 0.000 1.969 38 A HA -0.229 4.091 4.320 0.000 0.000 0.218 38 A C 2.351 179.953 177.584 0.029 0.000 1.169 38 A CA 1.458 53.512 52.037 0.028 0.000 0.635 38 A CB -0.869 18.155 19.000 0.041 0.000 0.810 38 A HN 0.578 nan 8.150 nan 0.000 0.445 39 H N -1.593 117.429 119.070 -0.080 0.000 2.299 39 H HA -0.122 4.434 4.556 -0.000 0.000 0.302 39 H C 1.729 176.862 175.328 -0.326 0.000 1.078 39 H CA 1.990 57.924 56.048 -0.190 0.000 1.323 39 H CB -0.218 29.389 29.762 -0.258 0.000 1.381 39 H HN 0.481 nan 8.280 nan 0.000 0.498 40 F N 0.901 120.733 119.950 -0.196 0.000 2.325 40 F HA -0.001 4.526 4.527 0.000 0.000 0.299 40 F C 3.019 178.633 175.800 -0.309 0.000 1.090 40 F CA 0.954 58.768 58.000 -0.311 0.000 1.392 40 F CB -0.211 38.610 39.000 -0.299 0.000 1.053 40 F HN 0.115 nan 8.300 nan 0.000 0.521 41 R N 0.376 120.803 120.500 -0.123 0.000 2.075 41 R HA -0.128 4.212 4.340 0.000 0.000 0.232 41 R C 2.519 178.766 176.300 -0.090 0.000 1.126 41 R CA 1.039 57.067 56.100 -0.119 0.000 0.963 41 R CB -0.175 30.075 30.300 -0.084 0.000 0.858 41 R HN -0.007 nan 8.270 nan 0.000 0.435 42 R N 1.005 121.443 120.500 -0.103 0.000 2.073 42 R HA -0.094 4.246 4.340 0.000 0.000 0.234 42 R C 2.194 178.436 176.300 -0.096 0.000 1.134 42 R CA 1.766 57.814 56.100 -0.087 0.000 0.952 42 R CB -0.495 29.751 30.300 -0.090 0.000 0.850 42 R HN 0.371 nan 8.270 nan 0.000 0.433 43 I N 0.826 121.288 120.570 -0.179 0.000 2.179 43 I HA -0.317 3.853 4.170 0.000 0.000 0.242 43 I C 2.370 178.497 176.117 0.017 0.000 1.088 43 I CA 1.212 62.421 61.300 -0.152 0.000 1.357 43 I CB -0.414 37.406 38.000 -0.301 0.000 1.051 43 I HN 0.110 nan 8.210 nan 0.000 0.409 44 L N 0.391 121.640 121.223 0.044 0.000 2.046 44 L HA -0.191 4.149 4.340 0.000 0.000 0.208 44 L C 2.575 179.520 176.870 0.126 0.000 1.077 44 L CA 1.467 56.401 54.840 0.157 0.000 0.747 44 L CB -0.593 41.507 42.059 0.068 0.000 0.896 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 E N 0.124 120.352 120.200 0.046 0.000 2.072 45 E HA -0.204 4.146 4.350 0.000 0.000 0.191 45 E C 2.328 178.961 176.600 0.054 0.000 0.985 45 E CA 1.122 57.539 56.400 0.029 0.000 0.801 45 E CB -0.153 29.547 29.700 -0.000 0.000 0.750 45 E HN 0.494 nan 8.360 nan 0.000 0.452 46 A N 0.954 123.812 122.820 0.063 0.000 1.902 46 A HA -0.191 4.129 4.320 0.000 0.000 0.217 46 A C 1.843 179.526 177.584 0.164 0.000 1.181 46 A CA 1.165 53.246 52.037 0.074 0.000 0.623 46 A CB -0.830 18.192 19.000 0.037 0.000 0.818 46 A HN 0.444 nan 8.150 nan 0.000 0.443 47 W N 0.979 122.258 121.300 -0.034 0.000 2.355 47 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 47 W C 2.457 178.966 176.519 -0.017 0.000 1.206 47 W CA 1.529 58.860 57.345 -0.022 0.000 1.284 47 W CB -0.527 28.923 29.460 -0.015 0.000 1.145 47 W HN 0.396 nan 8.180 nan 0.000 0.502 48 R N 0.358 120.891 120.500 0.054 0.000 2.081 48 R HA -0.205 4.135 4.340 0.000 0.000 0.235 48 R C 1.800 178.067 176.300 -0.054 0.000 1.131 48 R CA 2.072 58.115 56.100 -0.096 0.000 0.960 48 R CB -0.719 29.545 30.300 -0.061 0.000 0.856 48 R HN 0.074 nan 8.270 nan 0.000 0.436 49 N N 0.717 119.417 118.700 0.001 0.000 2.223 49 N HA -0.192 4.548 4.740 0.000 0.000 0.185 49 N C 1.624 177.138 175.510 0.007 0.000 1.016 49 N CA 0.986 54.036 53.050 0.001 0.000 0.863 49 N CB -0.317 38.177 38.487 0.013 0.000 0.983 49 N HN 0.341 nan 8.380 nan 0.000 0.429 50 Q N 0.898 120.721 119.800 0.038 0.000 2.046 50 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 50 Q C 1.983 177.990 176.000 0.012 0.000 0.975 50 Q CA 0.924 56.758 55.803 0.050 0.000 0.836 50 Q CB -0.236 28.579 28.738 0.128 0.000 0.896 50 Q HN 0.382 nan 8.270 nan 0.000 0.428 51 L N 0.295 121.496 121.223 -0.037 0.000 2.046 51 L HA -0.185 4.155 4.340 0.000 0.000 0.208 51 L C 2.763 179.591 176.870 -0.070 0.000 1.077 51 L CA 1.422 56.209 54.840 -0.090 0.000 0.747 51 L CB -0.380 41.547 42.059 -0.221 0.000 0.896 51 L HN 0.156 nan 8.230 nan 0.000 0.432 52 R N -0.085 120.377 120.500 -0.063 0.000 2.096 52 R HA -0.175 4.165 4.340 0.000 0.000 0.235 52 R C 1.810 178.091 176.300 -0.031 0.000 1.127 52 R CA 1.691 57.763 56.100 -0.048 0.000 0.968 52 R CB -0.444 29.832 30.300 -0.041 0.000 0.861 52 R HN 0.302 nan 8.270 nan 0.000 0.440 53 D N 0.277 120.665 120.400 -0.021 0.000 2.178 53 D HA -0.102 4.538 4.640 0.000 0.000 0.202 53 D C 1.664 177.955 176.300 -0.014 0.000 0.974 53 D CA 0.926 54.918 54.000 -0.013 0.000 0.841 53 D CB 0.146 40.944 40.800 -0.004 0.000 0.953 53 D HN 0.244 nan 8.370 nan 0.000 0.478 54 E N -0.387 119.803 120.200 -0.017 0.000 2.072 54 E HA -0.104 4.246 4.350 0.000 0.000 0.191 54 E C 2.078 178.663 176.600 -0.026 0.000 0.985 54 E CA 0.502 56.891 56.400 -0.019 0.000 0.801 54 E CB 0.244 29.934 29.700 -0.016 0.000 0.750 54 E HN 0.119 nan 8.360 nan 0.000 0.452 55 V N 1.954 121.849 119.914 -0.033 0.000 2.407 55 V HA -0.232 3.888 4.120 0.000 0.000 0.248 55 V C 1.636 177.714 176.094 -0.027 0.000 1.055 55 V CA 1.770 64.048 62.300 -0.037 0.000 1.049 55 V CB -0.403 31.393 31.823 -0.045 0.000 0.662 55 V HN 0.192 nan 8.190 nan 0.000 0.455 56 D N -0.125 120.263 120.400 -0.020 0.000 2.097 56 D HA -0.148 4.492 4.640 0.000 0.000 0.197 56 D C 2.298 178.597 176.300 -0.002 0.000 0.984 56 D CA 1.197 55.191 54.000 -0.011 0.000 0.826 56 D CB -0.256 40.539 40.800 -0.009 0.000 0.973 56 D HN 0.304 nan 8.370 nan 0.000 0.460 57 R N 0.265 120.763 120.500 -0.004 0.000 2.096 57 R HA -0.099 4.241 4.340 0.000 0.000 0.235 57 R C 2.103 178.415 176.300 0.020 0.000 1.127 57 R CA 1.477 57.578 56.100 0.003 0.000 0.968 57 R CB -0.157 30.134 30.300 -0.014 0.000 0.861 57 R HN 0.058 nan 8.270 nan 0.000 0.440 58 T N 0.133 114.689 114.554 0.003 0.000 2.674 58 T HA -0.119 4.231 4.350 0.000 0.000 0.265 58 T C 1.785 176.488 174.700 0.006 0.000 1.039 58 T CA 1.564 63.667 62.100 0.005 0.000 1.150 58 T CB -0.172 68.675 68.868 -0.036 0.000 0.864 58 T HN 0.029 nan 8.240 nan 0.000 0.427 59 V N 1.503 121.409 119.914 -0.012 0.000 2.332 59 V HA -0.209 3.911 4.120 0.000 0.000 0.248 59 V C 2.765 178.872 176.094 0.023 0.000 1.055 59 V CA 2.110 64.403 62.300 -0.012 0.000 1.038 59 V CB -1.120 30.698 31.823 -0.009 0.000 0.651 59 V HN 0.553 nan 8.190 nan 0.000 0.450 60 T N -1.664 112.914 114.554 0.040 0.000 2.746 60 T HA -0.227 4.123 4.350 0.000 0.000 0.267 60 T C 1.838 176.598 174.700 0.100 0.000 1.039 60 T CA 1.696 63.830 62.100 0.057 0.000 1.142 60 T CB -0.397 68.501 68.868 0.050 0.000 0.866 60 T HN 0.635 nan 8.240 nan 0.000 0.444 61 H N 0.343 119.414 119.070 0.002 0.000 2.357 61 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 61 H C 2.315 177.677 175.328 0.056 0.000 1.082 61 H CA 1.204 57.262 56.048 0.017 0.000 1.342 61 H CB -0.103 29.660 29.762 0.001 0.000 1.389 61 H HN 0.305 nan 8.280 nan 0.000 0.511 62 M N 0.410 120.017 119.600 0.013 0.000 2.149 62 M HA -0.210 4.270 4.480 0.000 0.000 0.261 62 M C 2.314 178.725 176.300 0.185 0.000 1.064 62 M CA 1.644 56.976 55.300 0.054 0.000 1.102 62 M CB -0.016 32.498 32.600 -0.144 0.000 1.369 62 M HN 0.383 nan 8.290 nan 0.000 0.408 63 Q N -0.264 119.591 119.800 0.090 0.000 2.172 63 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 63 Q C 1.359 177.378 176.000 0.031 0.000 0.964 63 Q CA 0.976 56.824 55.803 0.075 0.000 0.855 63 Q CB -0.041 28.726 28.738 0.050 0.000 0.918 63 Q HN 0.441 nan 8.270 nan 0.000 0.444 64 D N 0.898 121.299 120.400 0.001 0.000 2.144 64 D HA -0.120 4.520 4.640 0.000 0.000 0.200 64 D C 1.478 177.736 176.300 -0.069 0.000 0.978 64 D CA 0.952 54.931 54.000 -0.034 0.000 0.833 64 D CB 0.099 40.890 40.800 -0.014 0.000 0.961 64 D HN 0.265 nan 8.370 nan 0.000 0.470 65 E N 0.229 120.382 120.200 -0.079 0.000 2.106 65 E HA -0.090 4.260 4.350 0.000 0.000 0.192 65 E C 2.013 178.602 176.600 -0.017 0.000 0.984 65 E CA 0.890 57.258 56.400 -0.052 0.000 0.806 65 E CB -0.042 29.675 29.700 0.028 0.000 0.750 65 E HN 0.195 nan 8.360 nan 0.000 0.458 66 A N 1.165 123.996 122.820 0.019 0.000 2.015 66 A HA -0.022 4.298 4.320 0.000 0.000 0.219 66 A C 2.242 179.861 177.584 0.059 0.000 1.163 66 A CA 1.492 53.541 52.037 0.021 0.000 0.646 66 A CB -0.274 18.754 19.000 0.047 0.000 0.806 66 A HN 0.278 nan 8.150 nan 0.000 0.448 67 A N -0.639 122.157 122.820 -0.042 0.000 1.911 67 A HA 0.101 4.421 4.320 0.000 0.000 0.212 67 A C 1.038 178.313 177.584 -0.515 0.000 1.189 67 A CA 0.139 52.063 52.037 -0.188 0.000 0.639 67 A CB -0.134 18.779 19.000 -0.144 0.000 0.839 67 A HN 0.435 nan 8.150 nan 0.000 0.449 68 N N 0.232 118.742 118.700 -0.316 0.000 2.444 68 N HA 0.351 5.091 4.740 0.000 0.000 0.271 68 N C -1.522 173.896 175.510 -0.153 0.000 1.069 68 N CA 0.101 52.944 53.050 -0.345 0.000 0.965 68 N CB 0.477 38.871 38.487 -0.155 0.000 1.092 68 N HN 0.294 nan 8.380 nan 0.000 0.476 69 F N 3.076 123.010 119.950 -0.027 0.000 2.404 69 F HA 0.345 4.872 4.527 0.000 0.000 0.358 69 F C -1.357 174.428 175.800 -0.024 0.000 1.120 69 F CA -1.833 56.148 58.000 -0.032 0.000 1.144 69 F CB 0.702 39.686 39.000 -0.028 0.000 1.133 69 F HN 0.215 nan 8.300 nan 0.000 0.495 70 P HA 0.091 nan 4.420 nan 0.000 0.274 70 P C -0.895 176.445 177.300 0.067 0.000 1.246 70 P CA -0.541 62.608 63.100 0.081 0.000 0.795 70 P CB 0.639 32.370 31.700 0.052 0.000 1.006 71 D N 1.790 122.217 120.400 0.044 0.000 2.341 71 D HA 0.029 4.669 4.640 0.000 0.000 0.245 71 D C -1.665 174.645 176.300 0.018 0.000 1.106 71 D CA -1.136 52.883 54.000 0.031 0.000 0.905 71 D CB 0.124 40.940 40.800 0.025 0.000 1.202 71 D HN 0.139 nan 8.370 nan 0.000 0.426 72 P HA -0.209 nan 4.420 nan 0.000 0.218 72 P C 1.507 178.807 177.300 0.000 0.000 1.152 72 P CA 0.943 64.041 63.100 -0.003 0.000 0.857 72 P CB 0.219 31.915 31.700 -0.007 0.000 0.787 73 V N -0.402 119.516 119.914 0.006 0.000 2.427 73 V HA -0.169 3.951 4.120 0.000 0.000 0.248 73 V C 1.487 177.588 176.094 0.011 0.000 1.051 73 V CA 1.921 64.226 62.300 0.008 0.000 1.048 73 V CB -1.088 30.741 31.823 0.009 0.000 0.666 73 V HN 0.157 nan 8.190 nan 0.000 0.456 74 D N -0.272 120.137 120.400 0.015 0.000 2.342 74 D HA 0.037 4.677 4.640 0.000 0.000 0.221 74 D C 2.024 178.335 176.300 0.018 0.000 1.101 74 D CA -0.017 53.994 54.000 0.020 0.000 0.837 74 D CB 0.132 40.947 40.800 0.026 0.000 0.938 74 D HN 0.404 nan 8.370 nan 0.000 0.508 75 R N 1.329 121.835 120.500 0.009 0.000 2.115 75 R HA -0.077 4.263 4.340 0.000 0.000 0.230 75 R C 1.882 178.182 176.300 0.000 0.000 1.111 75 R CA 1.184 57.283 56.100 -0.001 0.000 0.976 75 R CB 0.062 30.353 30.300 -0.014 0.000 0.870 75 R HN 0.035 nan 8.270 nan 0.000 0.445 76 A N 0.474 123.298 122.820 0.006 0.000 1.968 76 A HA 0.056 4.376 4.320 0.000 0.000 0.217 76 A C 2.225 179.824 177.584 0.025 0.000 1.169 76 A CA 1.219 53.263 52.037 0.012 0.000 0.638 76 A CB -0.372 18.634 19.000 0.011 0.000 0.812 76 A HN 0.509 nan 8.150 nan 0.000 0.446 77 A N -0.850 121.987 122.820 0.029 0.000 1.930 77 A HA -0.102 4.218 4.320 0.000 0.000 0.215 77 A C 2.154 179.771 177.584 0.056 0.000 1.176 77 A CA 1.478 53.539 52.037 0.040 0.000 0.632 77 A CB -0.420 18.603 19.000 0.038 0.000 0.819 77 A HN 0.614 nan 8.150 nan 0.000 0.445 78 Q N -0.182 119.648 119.800 0.049 0.000 2.083 78 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 78 Q C 1.805 177.859 176.000 0.089 0.000 0.969 78 Q CA 1.546 57.388 55.803 0.065 0.000 0.838 78 Q CB -0.128 28.629 28.738 0.033 0.000 0.900 78 Q HN 0.764 nan 8.270 nan 0.000 0.436 79 E N 0.407 120.634 120.200 0.045 0.000 2.077 79 E HA -0.216 4.134 4.350 0.000 0.000 0.193 79 E C 1.977 178.649 176.600 0.121 0.000 0.989 79 E CA 1.018 57.449 56.400 0.051 0.000 0.800 79 E CB -0.054 29.648 29.700 0.002 0.000 0.746 79 E HN 0.364 nan 8.360 nan 0.000 0.452 80 E N 1.372 121.625 120.200 0.088 0.000 2.051 80 E HA -0.255 4.095 4.350 0.000 0.000 0.192 80 E C 1.942 178.605 176.600 0.104 0.000 0.991 80 E CA 1.163 57.614 56.400 0.084 0.000 0.799 80 E CB 0.032 29.767 29.700 0.058 0.000 0.748 80 E HN 0.270 nan 8.360 nan 0.000 0.449 81 E N -0.836 119.434 120.200 0.117 0.000 2.208 81 E HA -0.147 4.203 4.350 0.000 0.000 0.193 81 E C 2.018 178.706 176.600 0.147 0.000 0.988 81 E CA 0.446 56.917 56.400 0.119 0.000 0.828 81 E CB -0.228 29.547 29.700 0.126 0.000 0.763 81 E HN 0.247 nan 8.360 nan 0.000 0.478 82 F N 0.872 120.837 119.950 0.024 0.000 2.186 82 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 82 F C 2.299 178.110 175.800 0.018 0.000 1.090 82 F CA 1.491 59.500 58.000 0.015 0.000 1.307 82 F CB -0.022 38.977 39.000 -0.002 0.000 1.019 82 F HN -0.028 nan 8.300 nan 0.000 0.489 83 S N 0.852 116.685 115.700 0.222 0.000 2.383 83 S HA -0.133 4.337 4.470 0.000 0.000 0.227 83 S C 2.104 176.717 174.600 0.021 0.000 1.026 83 S CA 1.254 59.526 58.200 0.120 0.000 0.981 83 S CB -0.541 62.732 63.200 0.121 0.000 0.818 83 S HN 0.354 nan 8.310 nan 0.000 0.472 84 L N 1.423 122.662 121.223 0.026 0.000 2.017 84 L HA -0.158 4.182 4.340 0.000 0.000 0.208 84 L C 2.711 179.562 176.870 -0.033 0.000 1.073 84 L CA 1.414 56.257 54.840 0.006 0.000 0.745 84 L CB -0.589 41.484 42.059 0.023 0.000 0.894 84 L HN 0.358 nan 8.230 nan 0.000 0.432 85 E N -0.165 119.996 120.200 -0.065 0.000 2.049 85 E HA -0.299 4.051 4.350 0.000 0.000 0.198 85 E C 2.089 178.598 176.600 -0.152 0.000 1.007 85 E CA 1.510 57.844 56.400 -0.111 0.000 0.809 85 E CB -0.231 29.367 29.700 -0.171 0.000 0.749 85 E HN 0.228 nan 8.360 nan 0.000 0.450 86 L N 1.411 122.500 121.223 -0.224 0.000 1.989 86 L HA -0.220 4.120 4.340 0.000 0.000 0.211 86 L C 2.225 179.042 176.870 -0.088 0.000 1.071 86 L CA 1.801 56.530 54.840 -0.185 0.000 0.749 86 L CB -0.353 41.601 42.059 -0.175 0.000 0.890 86 L HN -0.023 nan 8.230 nan 0.000 0.431 87 R N -0.089 120.379 120.500 -0.054 0.000 2.080 87 R HA -0.163 4.177 4.340 0.000 0.000 0.236 87 R C 2.209 178.490 176.300 -0.031 0.000 1.137 87 R CA 1.489 57.572 56.100 -0.028 0.000 0.943 87 R CB -1.688 28.606 30.300 -0.010 0.000 0.846 87 R HN 0.529 nan 8.270 nan 0.000 0.431 88 N N 0.976 119.656 118.700 -0.033 0.000 2.043 88 N HA -0.198 4.542 4.740 0.000 0.000 0.193 88 N C 1.848 177.334 175.510 -0.040 0.000 1.037 88 N CA 1.148 54.181 53.050 -0.029 0.000 0.851 88 N CB -0.221 38.251 38.487 -0.025 0.000 1.027 88 N HN 0.241 nan 8.380 nan 0.000 0.422 89 R N 0.973 121.440 120.500 -0.055 0.000 2.113 89 R HA -0.173 4.167 4.340 0.000 0.000 0.244 89 R C 0.947 177.215 176.300 -0.054 0.000 1.142 89 R CA 2.085 58.149 56.100 -0.060 0.000 0.953 89 R CB -0.254 29.998 30.300 -0.080 0.000 0.860 89 R HN 0.195 nan 8.270 nan 0.000 0.438 90 D N -0.166 120.205 120.400 -0.049 0.000 2.218 90 D HA -0.126 4.514 4.640 0.000 0.000 0.204 90 D C 2.044 178.320 176.300 -0.040 0.000 0.976 90 D CA 0.836 54.812 54.000 -0.040 0.000 0.853 90 D CB -0.137 40.645 40.800 -0.031 0.000 0.939 90 D HN 0.294 nan 8.370 nan 0.000 0.481 91 R N 0.797 121.274 120.500 -0.037 0.000 2.073 91 R HA -0.028 4.312 4.340 0.000 0.000 0.229 91 R C 2.072 178.339 176.300 -0.056 0.000 1.120 91 R CA 0.683 56.762 56.100 -0.035 0.000 0.967 91 R CB -0.440 29.847 30.300 -0.022 0.000 0.862 91 R HN 0.399 nan 8.270 nan 0.000 0.436 92 E N 0.717 120.879 120.200 -0.064 0.000 2.110 92 E HA -0.152 4.198 4.350 0.000 0.000 0.193 92 E C 2.124 178.656 176.600 -0.114 0.000 0.988 92 E CA 0.973 57.316 56.400 -0.095 0.000 0.804 92 E CB -0.156 29.495 29.700 -0.081 0.000 0.745 92 E HN 0.281 nan 8.360 nan 0.000 0.458 93 R N 0.981 121.431 120.500 -0.084 0.000 2.120 93 R HA -0.079 4.261 4.340 0.000 0.000 0.234 93 R C 2.181 178.431 176.300 -0.083 0.000 1.123 93 R CA 1.102 57.154 56.100 -0.080 0.000 0.975 93 R CB -0.055 30.210 30.300 -0.058 0.000 0.866 93 R HN 0.051 nan 8.270 nan 0.000 0.446 94 K N 0.541 120.896 120.400 -0.074 0.000 2.062 94 K HA -0.068 4.252 4.320 0.000 0.000 0.205 94 K C 2.084 178.627 176.600 -0.095 0.000 1.051 94 K CA 0.848 57.096 56.287 -0.066 0.000 0.941 94 K CB -0.107 32.366 32.500 -0.046 0.000 0.719 94 K HN 0.142 nan 8.250 nan 0.000 0.440 95 L N 1.213 122.355 121.223 -0.135 0.000 2.046 95 L HA -0.204 4.136 4.340 0.000 0.000 0.208 95 L C 2.180 178.880 176.870 -0.283 0.000 1.077 95 L CA 1.296 56.004 54.840 -0.220 0.000 0.747 95 L CB -0.172 41.712 42.059 -0.291 0.000 0.896 95 L HN 0.206 nan 8.230 nan 0.000 0.432 96 I N -0.374 120.046 120.570 -0.250 0.000 2.226 96 I HA -0.344 3.826 4.170 0.000 0.000 0.245 96 I C 2.425 178.455 176.117 -0.145 0.000 1.100 96 I CA 1.379 62.544 61.300 -0.224 0.000 1.374 96 I CB -0.303 37.597 38.000 -0.167 0.000 1.057 96 I HN 0.203 nan 8.210 nan 0.000 0.413 97 K N 0.324 120.660 120.400 -0.106 0.000 2.148 97 K HA -0.152 4.168 4.320 0.000 0.000 0.204 97 K C 2.189 178.756 176.600 -0.054 0.000 1.050 97 K CA 0.728 56.975 56.287 -0.066 0.000 0.942 97 K CB -0.013 32.458 32.500 -0.049 0.000 0.724 97 K HN 0.040 nan 8.250 nan 0.000 0.446 98 K N 1.460 121.819 120.400 -0.068 0.000 2.062 98 K HA -0.012 4.308 4.320 0.000 0.000 0.205 98 K C 1.894 178.483 176.600 -0.018 0.000 1.051 98 K CA 1.074 57.341 56.287 -0.033 0.000 0.941 98 K CB -0.206 32.275 32.500 -0.032 0.000 0.719 98 K HN 0.104 nan 8.250 nan 0.000 0.440 99 I N 0.957 121.482 120.570 -0.075 0.000 2.226 99 I HA -0.267 3.903 4.170 0.000 0.000 0.245 99 I C 2.116 178.228 176.117 -0.009 0.000 1.100 99 I CA 1.291 62.571 61.300 -0.033 0.000 1.374 99 I CB -0.144 37.777 38.000 -0.131 0.000 1.057 99 I HN 0.236 nan 8.210 nan 0.000 0.413 100 E N 0.584 120.763 120.200 -0.035 0.000 2.118 100 E HA -0.298 4.052 4.350 0.000 0.000 0.195 100 E C 2.160 178.760 176.600 0.000 0.000 0.992 100 E CA 1.250 57.637 56.400 -0.021 0.000 0.804 100 E CB -0.074 29.608 29.700 -0.030 0.000 0.741 100 E HN 0.351 nan 8.360 nan 0.000 0.458 101 K N 0.329 120.734 120.400 0.009 0.000 2.097 101 K HA -0.121 4.199 4.320 0.000 0.000 0.205 101 K C 1.947 178.581 176.600 0.056 0.000 1.050 101 K CA 1.633 57.936 56.287 0.028 0.000 0.938 101 K CB 0.040 32.557 32.500 0.028 0.000 0.718 101 K HN 0.016 nan 8.250 nan 0.000 0.442 102 T N 1.679 116.279 114.554 0.077 0.000 2.821 102 T HA -0.059 4.291 4.350 0.000 0.000 0.267 102 T C 1.739 176.475 174.700 0.059 0.000 1.046 102 T CA 0.924 63.105 62.100 0.135 0.000 1.139 102 T CB -0.052 68.935 68.868 0.198 0.000 0.871 102 T HN 0.158 nan 8.240 nan 0.000 0.454 103 L N 0.351 121.579 121.223 0.008 0.000 2.201 103 L HA -0.043 4.297 4.340 0.000 0.000 0.212 103 L C 2.446 179.306 176.870 -0.017 0.000 1.105 103 L CA 1.203 56.020 54.840 -0.038 0.000 0.775 103 L CB -0.297 41.745 42.059 -0.029 0.000 0.913 103 L HN 0.222 nan 8.230 nan 0.000 0.440 104 K N -0.372 120.036 120.400 0.014 0.000 2.228 104 K HA -0.085 4.235 4.320 0.000 0.000 0.202 104 K C 1.992 178.619 176.600 0.045 0.000 1.051 104 K CA 0.670 56.971 56.287 0.022 0.000 0.960 104 K CB 0.085 32.599 32.500 0.023 0.000 0.743 104 K HN 0.210 nan 8.250 nan 0.000 0.458 105 K N 0.632 121.080 120.400 0.080 0.000 2.097 105 K HA -0.067 4.253 4.320 0.000 0.000 0.205 105 K C 2.013 178.699 176.600 0.143 0.000 1.050 105 K CA 0.845 57.215 56.287 0.137 0.000 0.938 105 K CB 0.012 32.652 32.500 0.233 0.000 0.718 105 K HN -0.080 nan 8.250 nan 0.000 0.442 106 V N 1.591 121.541 119.914 0.060 0.000 2.270 106 V HA -0.242 3.878 4.120 0.000 0.000 0.245 106 V C 2.299 178.401 176.094 0.013 0.000 1.043 106 V CA 1.791 64.080 62.300 -0.018 0.000 1.014 106 V CB -0.296 31.406 31.823 -0.201 0.000 0.645 106 V HN 0.385 nan 8.190 nan 0.000 0.447 107 E N -0.138 120.064 120.200 0.002 0.000 2.118 107 E HA -0.288 4.062 4.350 0.000 0.000 0.195 107 E C 1.510 178.125 176.600 0.025 0.000 0.992 107 E CA 1.702 58.107 56.400 0.008 0.000 0.804 107 E CB -0.071 29.632 29.700 0.004 0.000 0.741 107 E HN 0.585 nan 8.360 nan 0.000 0.458 108 D N 0.235 120.658 120.400 0.038 0.000 2.349 108 D HA -0.035 4.605 4.640 0.000 0.000 0.224 108 D C -0.381 175.951 176.300 0.053 0.000 1.029 108 D CA 0.451 54.475 54.000 0.041 0.000 0.879 108 D CB 0.090 40.917 40.800 0.044 0.000 0.906 108 D HN 0.245 nan 8.370 nan 0.000 0.528 109 E N -0.223 120.020 120.200 0.073 0.000 2.416 109 E HA -0.244 4.106 4.350 0.000 0.000 0.249 109 E C -0.421 176.249 176.600 0.116 0.000 1.124 109 E CA 0.440 56.896 56.400 0.094 0.000 0.732 109 E CB -1.484 28.253 29.700 0.062 0.000 1.286 109 E HN 0.192 nan 8.360 nan 0.000 0.394 110 D N -0.370 120.121 120.400 0.150 0.000 2.720 110 D HA 0.197 4.837 4.640 0.000 0.000 0.285 110 D C -1.001 175.443 176.300 0.239 0.000 1.359 110 D CA -0.354 53.734 54.000 0.146 0.000 0.818 110 D CB 0.354 41.206 40.800 0.086 0.000 1.108 110 D HN 0.186 nan 8.370 nan 0.000 0.474 111 F N -0.310 119.710 119.950 0.118 0.000 2.422 111 F HA 0.553 5.080 4.527 0.000 0.000 0.333 111 F C 1.415 177.254 175.800 0.065 0.000 1.095 111 F CA 0.574 58.614 58.000 0.066 0.000 1.038 111 F CB 1.641 40.635 39.000 -0.011 0.000 1.156 111 F HN 0.076 nan 8.300 nan 0.000 0.483 112 G N 2.834 111.062 108.800 -0.952 0.000 2.179 112 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 112 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 112 G C -0.802 173.721 174.900 -0.629 0.000 0.990 112 G CA -0.052 44.524 45.100 -0.873 0.000 0.646 112 G HN 0.672 nan 8.290 nan 0.000 0.517 113 Y N -0.461 119.739 120.300 -0.166 0.000 2.562 113 Y HA 0.667 5.217 4.550 0.000 0.000 0.343 113 Y C 1.056 176.891 175.900 -0.109 0.000 1.025 113 Y CA -1.106 56.937 58.100 -0.096 0.000 1.082 113 Y CB 1.139 39.572 38.460 -0.045 0.000 1.264 113 Y HN 0.356 nan 8.280 nan 0.000 0.478 114 C N 2.867 122.199 119.300 0.054 0.000 2.653 114 C HA 0.063 4.523 4.460 0.000 0.000 0.421 114 C C 1.576 176.583 174.990 0.028 0.000 1.334 114 C CA -0.076 58.947 59.018 0.009 0.000 1.885 114 C CB -0.250 27.486 27.740 -0.005 0.000 2.645 114 C HN 0.912 nan 8.230 nan 0.000 0.601 115 E N 2.321 122.527 120.200 0.011 0.000 2.285 115 E HA -0.080 4.270 4.350 0.000 0.000 0.194 115 E C 2.147 178.751 176.600 0.007 0.000 0.997 115 E CA 0.975 57.383 56.400 0.013 0.000 0.845 115 E CB 0.035 29.741 29.700 0.011 0.000 0.782 115 E HN 0.820 nan 8.360 nan 0.000 0.491 116 S N 0.234 115.936 115.700 0.003 0.000 2.341 116 S HA -0.048 4.422 4.470 0.000 0.000 0.216 116 S C 1.239 175.838 174.600 -0.002 0.000 1.034 116 S CA 0.763 58.963 58.200 -0.000 0.000 0.964 116 S CB 0.021 63.219 63.200 -0.002 0.000 0.882 116 S HN 0.443 nan 8.310 nan 0.000 0.469 117 C N 0.420 119.719 119.300 -0.001 0.000 2.454 117 C HA 0.890 5.350 4.460 0.000 0.000 0.336 117 C C 1.899 176.893 174.990 0.007 0.000 1.189 117 C CA -0.408 58.608 59.018 -0.003 0.000 1.877 117 C CB 0.500 28.236 27.740 -0.007 0.000 2.348 117 C HN 0.478 nan 8.230 nan 0.000 0.508 118 G N 1.191 109.992 108.800 0.002 0.000 2.625 118 G HA2 0.120 4.080 3.960 0.000 0.000 0.214 118 G HA3 0.120 4.080 3.960 0.000 0.000 0.214 118 G C 0.599 175.545 174.900 0.077 0.000 1.132 118 G CA 0.404 45.512 45.100 0.012 0.000 0.782 118 G HN 0.863 nan 8.290 nan 0.000 0.538 119 V N 1.194 121.135 119.914 0.045 0.000 2.975 119 V HA -0.058 4.062 4.120 0.000 0.000 0.300 119 V C 0.519 176.635 176.094 0.037 0.000 1.186 119 V CA 0.358 62.673 62.300 0.026 0.000 1.311 119 V CB 0.492 32.298 31.823 -0.027 0.000 0.917 119 V HN 0.545 nan 8.190 nan 0.000 0.512 120 E N 4.257 124.388 120.200 -0.114 0.000 2.313 120 E HA 0.441 4.791 4.350 0.000 0.000 0.276 120 E C -0.626 175.747 176.600 -0.378 0.000 1.031 120 E CA -0.432 55.677 56.400 -0.484 0.000 0.857 120 E CB 1.068 30.093 29.700 -1.125 0.000 1.040 120 E HN 0.479 nan 8.360 nan 0.000 0.408 121 I N 1.894 122.265 120.570 -0.332 0.000 2.472 121 I HA 0.162 4.332 4.170 0.000 0.000 0.290 121 I C 1.121 177.148 176.117 -0.151 0.000 1.016 121 I CA -0.508 60.668 61.300 -0.206 0.000 1.348 121 I CB 0.982 38.856 38.000 -0.210 0.000 1.417 121 I HN 0.605 nan 8.210 nan 0.000 0.521 122 G N 4.605 113.349 108.800 -0.093 0.000 2.474 122 G HA2 0.087 4.047 3.960 0.000 0.000 0.233 122 G HA3 0.087 4.047 3.960 0.000 0.000 0.233 122 G C 0.906 175.837 174.900 0.053 0.000 1.278 122 G CA -0.244 44.847 45.100 -0.016 0.000 0.861 122 G HN 0.703 nan 8.290 nan 0.000 0.567 123 I N 0.898 121.558 120.570 0.151 0.000 2.202 123 I HA -0.144 4.026 4.170 0.000 0.000 0.242 123 I C 2.968 179.244 176.117 0.265 0.000 1.091 123 I CA 1.056 62.484 61.300 0.213 0.000 1.368 123 I CB -0.096 38.060 38.000 0.261 0.000 1.058 123 I HN 0.535 nan 8.210 nan 0.000 0.410 124 R N 0.109 120.719 120.500 0.183 0.000 2.148 124 R HA -0.169 4.171 4.340 0.000 0.000 0.227 124 R C 2.320 178.689 176.300 0.115 0.000 1.103 124 R CA 0.932 57.124 56.100 0.154 0.000 0.983 124 R CB -0.286 30.074 30.300 0.101 0.000 0.874 124 R HN 0.264 nan 8.270 nan 0.000 0.451 125 R N 1.080 121.627 120.500 0.078 0.000 2.090 125 R HA -0.020 4.320 4.340 0.000 0.000 0.228 125 R C 1.997 178.327 176.300 0.050 0.000 1.110 125 R CA 1.006 57.129 56.100 0.039 0.000 0.973 125 R CB -0.258 30.042 30.300 -0.000 0.000 0.869 125 R HN 0.133 nan 8.270 nan 0.000 0.440 126 L N 0.436 121.693 121.223 0.057 0.000 2.201 126 L HA -0.061 4.279 4.340 0.000 0.000 0.212 126 L C 1.973 179.032 176.870 0.314 0.000 1.105 126 L CA 1.229 56.109 54.840 0.066 0.000 0.775 126 L CB -0.282 41.626 42.059 -0.252 0.000 0.913 126 L HN 0.323 nan 8.230 nan 0.000 0.440 127 E N 0.006 120.419 120.200 0.356 0.000 2.208 127 E HA -0.145 4.205 4.350 0.000 0.000 0.193 127 E C 2.207 178.844 176.600 0.061 0.000 0.988 127 E CA 0.902 57.449 56.400 0.246 0.000 0.828 127 E CB 0.037 29.851 29.700 0.191 0.000 0.763 127 E HN 0.509 nan 8.360 nan 0.000 0.478 128 A N 1.198 124.049 122.820 0.052 0.000 1.855 128 A HA 0.013 4.333 4.320 0.000 0.000 0.213 128 A C 1.556 179.114 177.584 -0.042 0.000 1.195 128 A CA 0.682 52.714 52.037 -0.009 0.000 0.610 128 A CB 0.183 19.188 19.000 0.009 0.000 0.837 128 A HN -0.037 nan 8.150 nan 0.000 0.444 129 R N -0.245 120.260 120.500 0.008 0.000 2.629 129 R HA 0.233 4.573 4.340 0.000 0.000 0.275 129 R C -2.352 174.003 176.300 0.091 0.000 1.719 129 R CA -1.558 54.558 56.100 0.028 0.000 1.472 129 R CB 1.410 31.739 30.300 0.050 0.000 1.237 129 R HN 0.238 nan 8.270 nan 0.000 0.589 130 P HA -0.103 nan 4.420 nan 0.000 0.226 130 P C 0.374 177.880 177.300 0.344 0.000 1.146 130 P CA 1.128 64.410 63.100 0.304 0.000 0.773 130 P CB 0.418 32.337 31.700 0.365 0.000 0.772 131 T N -0.676 114.052 114.554 0.290 0.000 3.144 131 T HA 0.287 4.637 4.350 0.000 0.000 0.249 131 T C 0.983 175.764 174.700 0.136 0.000 1.089 131 T CA -0.112 62.142 62.100 0.257 0.000 0.989 131 T CB -0.247 68.792 68.868 0.285 0.000 0.992 131 T HN 0.122 nan 8.240 nan 0.000 0.540 132 A N 1.598 124.462 122.820 0.073 0.000 2.546 132 A HA 0.149 4.469 4.320 0.000 0.000 0.243 132 A C 0.883 178.450 177.584 -0.028 0.000 1.063 132 A CA -0.040 52.002 52.037 0.008 0.000 0.757 132 A CB 0.140 19.121 19.000 -0.032 0.000 0.991 132 A HN 0.174 nan 8.150 nan 0.000 0.503 133 D N 1.173 121.568 120.400 -0.008 0.000 2.380 133 D HA 0.222 4.862 4.640 0.000 0.000 0.212 133 D C 0.338 176.626 176.300 -0.020 0.000 1.021 133 D CA 0.819 54.813 54.000 -0.011 0.000 0.884 133 D CB 0.178 40.984 40.800 0.011 0.000 1.001 133 D HN 0.543 nan 8.370 nan 0.000 0.506 134 L N 0.284 121.495 121.223 -0.021 0.000 2.283 134 L HA 0.458 4.798 4.340 0.000 0.000 0.259 134 L C 0.264 177.114 176.870 -0.034 0.000 1.027 134 L CA -1.251 53.576 54.840 -0.022 0.000 0.828 134 L CB 2.160 44.212 42.059 -0.011 0.000 1.380 134 L HN -0.009 nan 8.230 nan 0.000 0.425 135 C N -1.146 118.134 119.300 -0.033 0.000 2.403 135 C HA 0.447 4.907 4.460 0.000 0.000 0.361 135 C C 1.779 176.752 174.990 -0.028 0.000 1.274 135 C CA -0.620 58.373 59.018 -0.041 0.000 2.433 135 C CB 0.473 28.187 27.740 -0.042 0.000 2.323 135 C HN 0.780 nan 8.230 nan 0.000 0.614 136 I N 1.598 122.151 120.570 -0.027 0.000 2.208 136 I HA -0.138 4.032 4.170 0.000 0.000 0.245 136 I C 2.027 178.136 176.117 -0.014 0.000 1.097 136 I CA 1.779 63.068 61.300 -0.018 0.000 1.363 136 I CB -0.616 37.374 38.000 -0.017 0.000 1.051 136 I HN 0.725 nan 8.210 nan 0.000 0.413 137 D N -0.446 119.943 120.400 -0.017 0.000 2.084 137 D HA -0.161 4.479 4.640 0.000 0.000 0.194 137 D C 2.378 178.672 176.300 -0.010 0.000 0.990 137 D CA 1.446 55.438 54.000 -0.013 0.000 0.826 137 D CB -0.540 40.251 40.800 -0.015 0.000 0.971 137 D HN 0.327 nan 8.370 nan 0.000 0.453 138 C N 0.691 119.984 119.300 -0.012 0.000 2.440 138 C HA -0.060 4.400 4.460 0.000 0.000 0.278 138 C C 2.490 177.477 174.990 -0.006 0.000 1.295 138 C CA 0.304 59.317 59.018 -0.008 0.000 1.738 138 C CB -0.590 27.145 27.740 -0.009 0.000 1.987 138 C HN 0.372 nan 8.230 nan 0.000 0.492 139 K N 0.745 121.141 120.400 -0.007 0.000 2.026 139 K HA -0.166 4.154 4.320 0.000 0.000 0.208 139 K C 1.859 178.458 176.600 -0.001 0.000 1.048 139 K CA 2.023 58.309 56.287 -0.003 0.000 0.929 139 K CB -0.320 32.178 32.500 -0.004 0.000 0.713 139 K HN 0.419 nan 8.250 nan 0.000 0.439 140 T N 1.641 116.193 114.554 -0.003 0.000 2.777 140 T HA -0.109 4.241 4.350 0.000 0.000 0.266 140 T C 1.724 176.423 174.700 -0.002 0.000 1.040 140 T CA 1.118 63.217 62.100 -0.002 0.000 1.141 140 T CB -0.153 68.713 68.868 -0.003 0.000 0.868 140 T HN 0.059 nan 8.240 nan 0.000 0.444 141 L N 1.241 122.462 121.223 -0.003 0.000 2.079 141 L HA -0.009 4.331 4.340 0.000 0.000 0.210 141 L C 2.774 179.644 176.870 -0.001 0.000 1.081 141 L CA 1.563 56.402 54.840 -0.002 0.000 0.752 141 L CB -1.152 40.905 42.059 -0.003 0.000 0.896 141 L HN 0.251 nan 8.230 nan 0.000 0.433 142 A N -0.804 122.016 122.820 -0.000 0.000 1.902 142 A HA -0.217 4.103 4.320 0.000 0.000 0.217 142 A C 2.189 179.775 177.584 0.002 0.000 1.181 142 A CA 1.686 53.724 52.037 0.001 0.000 0.623 142 A CB -0.479 18.522 19.000 0.002 0.000 0.818 142 A HN 0.539 nan 8.150 nan 0.000 0.443 143 E N -0.260 119.942 120.200 0.002 0.000 2.150 143 E HA -0.150 4.200 4.350 0.000 0.000 0.193 143 E C 1.834 178.436 176.600 0.003 0.000 0.985 143 E CA 1.024 57.426 56.400 0.003 0.000 0.814 143 E CB -0.247 29.455 29.700 0.004 0.000 0.752 143 E HN 0.563 nan 8.360 nan 0.000 0.466 144 I N 1.078 121.649 120.570 0.002 0.000 2.202 144 I HA -0.191 3.979 4.170 0.000 0.000 0.242 144 I C 2.362 178.480 176.117 0.001 0.000 1.091 144 I CA 1.241 62.542 61.300 0.001 0.000 1.368 144 I CB -1.103 36.897 38.000 0.000 0.000 1.058 144 I HN 0.057 nan 8.210 nan 0.000 0.410 145 R N 0.508 121.008 120.500 0.001 0.000 2.103 145 R HA -0.190 4.150 4.340 0.000 0.000 0.242 145 R C 2.221 178.522 176.300 0.002 0.000 1.142 145 R CA 1.233 57.334 56.100 0.001 0.000 0.960 145 R CB -0.165 30.136 30.300 0.001 0.000 0.858 145 R HN 0.379 nan 8.270 nan 0.000 0.439 146 E N 1.145 121.346 120.200 0.003 0.000 2.021 146 E HA -0.252 4.098 4.350 0.000 0.000 0.200 146 E C 1.872 178.474 176.600 0.003 0.000 1.015 146 E CA 1.932 58.334 56.400 0.003 0.000 0.824 146 E CB -0.259 29.443 29.700 0.004 0.000 0.762 146 E HN 0.477 nan 8.360 nan 0.000 0.454 147 K N 0.591 120.993 120.400 0.003 0.000 2.211 147 K HA -0.191 4.129 4.320 0.000 0.000 0.204 147 K C 1.979 178.581 176.600 0.002 0.000 1.047 147 K CA 1.532 57.820 56.287 0.003 0.000 0.935 147 K CB -0.231 32.270 32.500 0.003 0.000 0.728 147 K HN 0.167 nan 8.250 nan 0.000 0.452 148 Q N 0.232 120.033 119.800 0.002 0.000 2.165 148 Q HA 0.137 4.477 4.340 0.000 0.000 0.197 148 Q C 2.203 178.204 176.000 0.002 0.000 0.952 148 Q CA 0.828 56.632 55.803 0.002 0.000 0.848 148 Q CB 0.018 28.757 28.738 0.001 0.000 0.931 148 Q HN 0.328 nan 8.270 nan 0.000 0.470 149 M N 0.213 119.814 119.600 0.002 0.000 2.476 149 M HA -0.024 4.456 4.480 0.000 0.000 0.262 149 M C 1.905 178.206 176.300 0.002 0.000 1.079 149 M CA 0.799 56.100 55.300 0.002 0.000 1.104 149 M CB -0.089 32.512 32.600 0.002 0.000 1.409 149 M HN 0.233 nan 8.290 nan 0.000 0.467 150 A N 0.441 123.262 122.820 0.003 0.000 1.908 150 A HA 0.333 4.653 4.320 0.000 0.000 0.217 150 A C 1.496 179.081 177.584 0.003 0.000 1.378 150 A CA 0.832 52.871 52.037 0.003 0.000 0.613 150 A CB -1.296 17.706 19.000 0.003 0.000 1.053 150 A HN 0.410 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.802 108.800 0.003 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 151 G CA 0.000 45.102 45.100 0.003 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925