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 3oh7_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 1.127 121.467 120.400 -0.100 0.000 1.944 2 K HA 0.937 5.257 4.320 0.000 0.000 0.252 2 K C -1.037 175.338 176.600 -0.376 0.000 0.834 2 K CA -0.660 55.496 56.287 -0.219 0.000 0.691 2 K CB 1.593 33.948 32.500 -0.241 0.000 1.738 2 K HN 0.805 nan 8.250 nan 0.000 0.540 3 T N -1.810 112.220 114.554 -0.874 0.000 2.686 3 T HA 0.208 4.558 4.350 0.000 0.000 0.262 3 T C -1.349 172.235 174.700 -1.859 0.000 2.116 3 T CA -0.581 60.771 62.100 -1.248 0.000 0.935 3 T CB -0.066 68.591 68.868 -0.352 0.000 2.261 3 T HN 0.684 nan 8.240 nan 0.000 0.392 4 Y N -1.762 118.533 120.300 -0.007 0.000 2.493 4 Y HA 0.429 4.979 4.550 0.000 0.000 0.295 4 Y C 0.595 176.487 175.900 -0.014 0.000 0.999 4 Y CA -0.534 57.562 58.100 -0.006 0.000 1.010 4 Y CB 0.129 38.588 38.460 -0.003 0.000 1.402 4 Y HN 0.379 nan 8.280 nan 0.000 0.586 5 V N 4.967 124.956 119.914 0.125 0.000 2.814 5 V HA 0.012 4.132 4.120 0.000 0.000 0.307 5 V C -1.900 174.209 176.094 0.026 0.000 1.089 5 V CA -0.850 61.489 62.300 0.065 0.000 1.212 5 V CB 0.489 32.333 31.823 0.035 0.000 0.912 5 V HN 0.056 nan 8.190 nan 0.000 0.497 6 P HA 0.413 nan 4.420 nan 0.000 0.288 6 P C -1.240 176.055 177.300 -0.008 0.000 1.267 6 P CA -0.703 62.396 63.100 -0.001 0.000 0.815 6 P CB 0.631 32.323 31.700 -0.014 0.000 0.989 7 K N 1.242 121.641 120.400 -0.002 0.000 2.144 7 K HA 0.248 4.568 4.320 0.000 0.000 0.270 7 K C -0.018 176.582 176.600 0.001 0.000 1.005 7 K CA -0.886 55.400 56.287 -0.001 0.000 0.932 7 K CB 0.350 32.851 32.500 0.002 0.000 1.021 7 K HN 0.438 nan 8.250 nan 0.000 0.462 8 Q N 0.480 120.281 119.800 0.002 0.000 2.955 8 Q HA -0.032 4.308 4.340 0.000 0.000 0.361 8 Q C -0.402 175.610 176.000 0.020 0.000 1.060 8 Q CA -0.134 55.675 55.803 0.010 0.000 1.177 8 Q CB -0.595 28.152 28.738 0.014 0.000 0.991 8 Q HN 0.269 nan 8.270 nan 0.000 0.414 9 V N 0.942 120.872 119.914 0.026 0.000 2.630 9 V HA 0.272 4.392 4.120 0.000 0.000 0.305 9 V C 0.029 176.158 176.094 0.059 0.000 1.046 9 V CA -1.137 61.185 62.300 0.038 0.000 0.934 9 V CB 1.642 33.486 31.823 0.035 0.000 1.003 9 V HN 0.765 nan 8.190 nan 0.000 0.451 10 E N 4.821 125.059 120.200 0.065 0.000 2.324 10 E HA 0.290 4.640 4.350 0.000 0.000 0.271 10 E C -2.146 174.526 176.600 0.120 0.000 1.028 10 E CA -1.171 55.281 56.400 0.086 0.000 0.890 10 E CB 0.536 30.279 29.700 0.073 0.000 1.004 10 E HN 0.594 nan 8.360 nan 0.000 0.431 11 P HA 0.123 nan 4.420 nan 0.000 0.272 11 P C -1.016 176.429 177.300 0.241 0.000 1.230 11 P CA -0.218 63.016 63.100 0.224 0.000 0.788 11 P CB 0.665 32.582 31.700 0.362 0.000 0.949 12 R N 1.467 122.111 120.500 0.240 0.000 2.388 12 R HA 0.323 4.663 4.340 0.000 0.000 0.314 12 R C -0.662 175.804 176.300 0.276 0.000 0.959 12 R CA -0.596 55.660 56.100 0.260 0.000 0.851 12 R CB 0.360 30.779 30.300 0.198 0.000 1.168 12 R HN 0.351 nan 8.270 nan 0.000 0.472 13 W N 2.995 124.355 121.300 0.101 0.000 2.034 13 W HA 0.397 5.057 4.660 0.000 0.000 0.357 13 W C -0.014 176.555 176.519 0.085 0.000 1.326 13 W CA 0.240 57.653 57.345 0.112 0.000 1.318 13 W CB 0.527 30.003 29.460 0.026 0.000 1.193 13 W HN 0.202 nan 8.180 nan 0.000 0.620 14 V N 2.499 122.595 119.914 0.304 0.000 3.098 14 V HA 0.453 4.573 4.120 0.000 0.000 0.294 14 V C -1.797 174.369 176.094 0.119 0.000 1.351 14 V CA -1.223 61.169 62.300 0.154 0.000 0.999 14 V CB 2.190 34.054 31.823 0.069 0.000 1.104 14 V HN 0.352 nan 8.190 nan 0.000 0.438 15 L N 7.040 128.304 121.223 0.068 0.000 2.409 15 L HA 0.762 5.102 4.340 0.000 0.000 0.272 15 L C -1.210 175.678 176.870 0.031 0.000 0.980 15 L CA -0.350 54.511 54.840 0.034 0.000 0.826 15 L CB 1.514 43.578 42.059 0.008 0.000 1.268 15 L HN 0.831 nan 8.230 nan 0.000 0.407 16 I N 2.350 122.936 120.570 0.027 0.000 2.894 16 I HA 0.544 4.714 4.170 0.000 0.000 0.302 16 I C -1.861 174.277 176.117 0.035 0.000 1.188 16 I CA -0.498 60.816 61.300 0.023 0.000 1.014 16 I CB 2.816 40.819 38.000 0.004 0.000 1.242 16 I HN 0.657 nan 8.210 nan 0.000 0.430 17 D N 4.760 125.180 120.400 0.034 0.000 2.849 17 D HA 0.421 5.061 4.640 0.000 0.000 0.314 17 D C 0.157 176.475 176.300 0.031 0.000 1.210 17 D CA -0.144 53.882 54.000 0.043 0.000 0.756 17 D CB 1.048 41.879 40.800 0.052 0.000 1.222 17 D HN 0.704 nan 8.370 nan 0.000 0.521 18 A N 1.997 124.831 122.820 0.023 0.000 2.324 18 A HA 0.111 4.431 4.320 0.000 0.000 0.240 18 A C 1.766 179.363 177.584 0.021 0.000 1.347 18 A CA 0.525 52.573 52.037 0.018 0.000 1.036 18 A CB -0.784 18.223 19.000 0.012 0.000 0.917 18 A HN 0.619 nan 8.150 nan 0.000 0.519 19 E N -0.245 119.971 120.200 0.027 0.000 2.245 19 E HA -0.260 4.090 4.350 0.000 0.000 0.217 19 E C 1.477 178.090 176.600 0.022 0.000 1.069 19 E CA 2.228 58.644 56.400 0.026 0.000 0.877 19 E CB -0.667 29.050 29.700 0.028 0.000 0.757 19 E HN 0.395 nan 8.360 nan 0.000 0.464 20 G N -0.244 108.567 108.800 0.019 0.000 2.939 20 G HA2 0.021 3.981 3.960 0.000 0.000 0.210 20 G HA3 0.021 3.981 3.960 0.000 0.000 0.210 20 G C 0.319 175.228 174.900 0.016 0.000 1.160 20 G CA -0.391 44.718 45.100 0.016 0.000 0.770 20 G HN -0.043 nan 8.290 nan 0.000 0.543 21 K N 1.105 121.514 120.400 0.016 0.000 2.126 21 K HA 0.276 4.596 4.320 0.000 0.000 0.257 21 K C -0.100 176.511 176.600 0.017 0.000 1.007 21 K CA -0.133 56.163 56.287 0.014 0.000 0.928 21 K CB 0.889 33.396 32.500 0.011 0.000 1.013 21 K HN -0.067 nan 8.250 nan 0.000 0.473 22 T N 3.163 117.727 114.554 0.015 0.000 2.751 22 T HA 0.126 4.476 4.350 0.000 0.000 0.290 22 T C 0.631 175.344 174.700 0.022 0.000 0.919 22 T CA -0.425 61.686 62.100 0.018 0.000 1.136 22 T CB -0.467 68.409 68.868 0.014 0.000 0.875 22 T HN 0.420 nan 8.240 nan 0.000 0.532 23 L N 1.719 122.961 121.223 0.032 0.000 2.514 23 L HA 0.474 4.814 4.340 0.000 0.000 0.280 23 L C 1.157 178.049 176.870 0.037 0.000 1.223 23 L CA 0.424 55.287 54.840 0.038 0.000 0.864 23 L CB -0.193 41.901 42.059 0.058 0.000 1.118 23 L HN 0.780 nan 8.230 nan 0.000 0.494 24 G N 2.869 111.688 108.800 0.033 0.000 2.420 24 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 24 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 24 G C 1.224 176.132 174.900 0.013 0.000 1.117 24 G CA 0.380 45.496 45.100 0.028 0.000 0.657 24 G HN 0.725 nan 8.290 nan 0.000 0.512 25 R N -0.141 120.365 120.500 0.010 0.000 2.093 25 R HA 0.222 4.562 4.340 0.000 0.000 0.224 25 R C 2.625 178.924 176.300 -0.001 0.000 1.101 25 R CA 1.482 57.584 56.100 0.002 0.000 0.979 25 R CB -0.305 29.997 30.300 0.002 0.000 0.877 25 R HN 0.485 nan 8.270 nan 0.000 0.441 26 L N 0.816 122.041 121.223 0.004 0.000 2.005 26 L HA -0.021 4.319 4.340 0.000 0.000 0.207 26 L C 2.253 179.121 176.870 -0.003 0.000 1.072 26 L CA 1.999 56.839 54.840 -0.001 0.000 0.744 26 L CB -0.722 41.340 42.059 0.006 0.000 0.895 26 L HN 0.075 nan 8.230 nan 0.000 0.433 27 A N -1.552 121.273 122.820 0.008 0.000 1.940 27 A HA -0.237 4.083 4.320 0.000 0.000 0.219 27 A C 2.364 179.949 177.584 0.002 0.000 1.176 27 A CA 2.327 54.371 52.037 0.012 0.000 0.631 27 A CB -1.362 17.658 19.000 0.034 0.000 0.814 27 A HN 0.530 nan 8.150 nan 0.000 0.446 28 T N -0.366 114.187 114.554 -0.001 0.000 2.684 28 T HA -0.173 4.177 4.350 0.000 0.000 0.267 28 T C 1.938 176.622 174.700 -0.026 0.000 1.036 28 T CA 2.027 64.120 62.100 -0.011 0.000 1.148 28 T CB -0.249 68.611 68.868 -0.013 0.000 0.863 28 T HN 0.634 nan 8.240 nan 0.000 0.436 29 K N 0.474 120.856 120.400 -0.030 0.000 2.002 29 K HA -0.007 4.313 4.320 0.000 0.000 0.209 29 K C 2.186 178.752 176.600 -0.056 0.000 1.048 29 K CA 1.430 57.689 56.287 -0.046 0.000 0.930 29 K CB -0.381 32.093 32.500 -0.044 0.000 0.714 29 K HN 0.347 nan 8.250 nan 0.000 0.438 30 I N 1.395 121.938 120.570 -0.045 0.000 2.248 30 I HA -0.348 3.822 4.170 0.000 0.000 0.248 30 I C 2.565 178.652 176.117 -0.050 0.000 1.107 30 I CA 1.298 62.566 61.300 -0.054 0.000 1.373 30 I CB -0.509 37.465 38.000 -0.044 0.000 1.055 30 I HN 0.219 nan 8.210 nan 0.000 0.418 31 A N 0.581 123.383 122.820 -0.031 0.000 1.855 31 A HA -0.189 4.131 4.320 0.000 0.000 0.215 31 A C 2.374 179.941 177.584 -0.029 0.000 1.191 31 A CA 2.351 54.377 52.037 -0.019 0.000 0.613 31 A CB -1.211 17.786 19.000 -0.005 0.000 0.829 31 A HN 0.389 nan 8.150 nan 0.000 0.442 32 T N 0.445 114.971 114.554 -0.046 0.000 2.822 32 T HA -0.142 4.208 4.350 0.000 0.000 0.270 32 T C 1.646 176.346 174.700 0.001 0.000 1.064 32 T CA 1.399 63.463 62.100 -0.060 0.000 1.131 32 T CB -0.238 68.588 68.868 -0.070 0.000 0.858 32 T HN 0.159 nan 8.240 nan 0.000 0.483 33 L N 0.166 121.370 121.223 -0.033 0.000 2.095 33 L HA 0.120 4.460 4.340 0.000 0.000 0.204 33 L C 2.208 179.117 176.870 0.066 0.000 1.080 33 L CA 1.118 55.932 54.840 -0.043 0.000 0.759 33 L CB -1.340 40.624 42.059 -0.159 0.000 0.914 33 L HN 0.211 nan 8.230 nan 0.000 0.439 34 L N 0.066 121.287 121.223 -0.002 0.000 1.955 34 L HA -0.152 4.188 4.340 0.000 0.000 0.213 34 L C 1.502 178.402 176.870 0.050 0.000 1.072 34 L CA 1.259 56.082 54.840 -0.028 0.000 0.755 34 L CB -1.079 40.950 42.059 -0.049 0.000 0.888 34 L HN 0.369 nan 8.230 nan 0.000 0.432 35 R N -0.361 120.205 120.500 0.110 0.000 2.543 35 R HA 0.303 4.643 4.340 0.000 0.000 0.277 35 R C 0.805 177.285 176.300 0.302 0.000 1.074 35 R CA 0.341 56.621 56.100 0.301 0.000 1.076 35 R CB -0.295 30.176 30.300 0.285 0.000 0.993 35 R HN 0.223 nan 8.270 nan 0.000 0.459 36 G N 1.847 110.989 108.800 0.570 0.000 3.375 36 G HA2 -0.065 3.895 3.960 0.000 0.000 0.247 36 G HA3 -0.065 3.895 3.960 0.000 0.000 0.247 36 G C 0.635 175.572 174.900 0.062 0.000 1.343 36 G CA -0.434 44.830 45.100 0.273 0.000 1.368 36 G HN 0.673 nan 8.290 nan 0.000 0.549 37 K N 0.426 120.707 120.400 -0.198 0.000 2.442 37 K HA -0.115 4.205 4.320 0.000 0.000 0.198 37 K C 2.148 178.648 176.600 -0.168 0.000 1.044 37 K CA 1.079 57.059 56.287 -0.511 0.000 0.948 37 K CB 0.021 32.135 32.500 -0.644 0.000 0.762 37 K HN 0.706 nan 8.250 nan 0.000 0.472 38 H N -0.375 118.645 119.070 -0.083 0.000 2.431 38 H HA -0.003 4.553 4.556 0.000 0.000 0.295 38 H C 0.743 176.081 175.328 0.017 0.000 1.038 38 H CA 0.073 56.100 56.048 -0.036 0.000 1.360 38 H CB -0.413 29.337 29.762 -0.020 0.000 1.433 38 H HN 0.018 nan 8.280 nan 0.000 0.536 39 R N 3.216 123.422 120.500 -0.490 0.000 2.590 39 R HA 0.072 4.412 4.340 0.000 0.000 0.274 39 R C -1.955 174.327 176.300 -0.030 0.000 1.061 39 R CA -1.031 54.939 56.100 -0.217 0.000 1.081 39 R CB 0.419 30.570 30.300 -0.249 0.000 0.984 39 R HN 0.092 nan 8.270 nan 0.000 0.448 40 P HA 0.118 nan 4.420 nan 0.000 0.257 40 P C -0.649 176.698 177.300 0.079 0.000 1.325 40 P CA 0.077 63.211 63.100 0.057 0.000 0.850 40 P CB 0.429 32.156 31.700 0.044 0.000 1.324 41 D N -1.135 119.307 120.400 0.070 0.000 2.277 41 D HA -0.072 4.568 4.640 0.000 0.000 0.208 41 D C 0.791 177.141 176.300 0.083 0.000 0.962 41 D CA 0.049 54.084 54.000 0.060 0.000 0.865 41 D CB -0.526 40.288 40.800 0.024 0.000 0.939 41 D HN 0.255 nan 8.370 nan 0.000 0.510 42 W N 2.587 123.852 121.300 -0.059 0.000 2.747 42 W HA -0.159 4.501 4.660 0.000 0.000 0.316 42 W C -1.015 175.477 176.519 -0.044 0.000 0.951 42 W CA 1.053 58.361 57.345 -0.061 0.000 1.160 42 W CB 0.161 29.582 29.460 -0.066 0.000 1.103 42 W HN -0.109 nan 8.180 nan 0.000 0.540 43 T N 7.288 121.200 114.554 -1.070 0.000 3.172 43 T HA 0.167 4.517 4.350 0.000 0.000 0.320 43 T C -1.706 172.264 174.700 -1.217 0.000 1.085 43 T CA -0.938 60.683 62.100 -0.797 0.000 1.052 43 T CB 2.195 70.824 68.868 -0.398 0.000 1.107 43 T HN 0.268 nan 8.240 nan 0.000 0.458 44 P HA 0.001 nan 4.420 nan 0.000 0.231 44 P C 0.627 177.716 177.300 -0.351 0.000 1.168 44 P CA 0.533 63.274 63.100 -0.598 0.000 0.779 44 P CB -0.024 31.621 31.700 -0.092 0.000 0.844 45 N N -1.088 117.437 118.700 -0.292 0.000 2.336 45 N HA 0.064 4.804 4.740 0.000 0.000 0.189 45 N C 1.192 176.603 175.510 -0.165 0.000 1.113 45 N CA -0.261 52.687 53.050 -0.170 0.000 0.858 45 N CB 0.239 38.655 38.487 -0.118 0.000 0.970 45 N HN -0.108 nan 8.380 nan 0.000 0.471 46 V N -0.331 119.440 119.914 -0.239 0.000 3.350 46 V HA 0.488 4.608 4.120 0.000 0.000 0.246 46 V C -0.157 175.844 176.094 -0.155 0.000 1.363 46 V CA 0.609 62.801 62.300 -0.180 0.000 1.162 46 V CB 0.185 31.895 31.823 -0.189 0.000 0.947 46 V HN 0.374 nan 8.190 nan 0.000 0.454 47 A N 1.584 124.283 122.820 -0.202 0.000 2.279 47 A HA -0.064 4.256 4.320 0.000 0.000 0.262 47 A C -0.161 177.374 177.584 -0.081 0.000 1.368 47 A CA 0.976 52.945 52.037 -0.114 0.000 0.710 47 A CB -1.991 16.965 19.000 -0.074 0.000 1.160 47 A HN 1.478 nan 8.150 nan 0.000 0.321 48 M N 0.031 119.595 119.600 -0.060 0.000 4.145 48 M HA 0.572 5.052 4.480 0.000 0.000 0.493 48 M C 0.269 176.592 176.300 0.038 0.000 1.957 48 M CA 0.290 55.581 55.300 -0.016 0.000 0.584 48 M CB 0.165 32.742 32.600 -0.040 0.000 1.446 48 M HN 1.557 nan 8.290 nan 0.000 0.557 49 G N -0.453 108.376 108.800 0.049 0.000 2.511 49 G HA2 0.609 4.569 3.960 0.000 0.000 0.316 49 G HA3 0.609 4.569 3.960 0.000 0.000 0.316 49 G C -0.874 174.060 174.900 0.056 0.000 1.210 49 G CA -0.566 44.599 45.100 0.108 0.000 0.969 49 G HN 0.341 nan 8.290 nan 0.000 0.492 50 D N -1.117 119.374 120.400 0.152 0.000 2.364 50 D HA 0.074 4.714 4.640 0.000 0.000 0.236 50 D C 0.707 176.937 176.300 -0.118 0.000 1.221 50 D CA -0.012 54.037 54.000 0.081 0.000 0.891 50 D CB 0.611 41.467 40.800 0.094 0.000 1.190 50 D HN 0.149 nan 8.370 nan 0.000 0.449 51 F N 0.075 119.800 119.950 -0.376 0.000 2.317 51 F HA 0.046 4.573 4.527 0.000 0.000 0.293 51 F C 0.612 176.147 175.800 -0.441 0.000 1.085 51 F CA 0.349 57.954 58.000 -0.658 0.000 1.390 51 F CB 0.342 38.338 39.000 -1.673 0.000 1.077 51 F HN 0.011 nan 8.300 nan 0.000 0.517 52 V N 1.329 121.182 119.914 -0.101 0.000 3.677 52 V HA -0.195 3.925 4.120 0.000 0.000 0.479 52 V C -0.666 175.412 176.094 -0.027 0.000 0.682 52 V CA -0.644 61.620 62.300 -0.059 0.000 1.977 52 V CB -1.806 29.949 31.823 -0.114 0.000 2.402 52 V HN -0.082 nan 8.190 nan 0.000 0.501 53 V N 5.950 125.900 119.914 0.060 0.000 2.667 53 V HA 0.793 4.913 4.120 0.000 0.000 0.308 53 V C -0.028 176.095 176.094 0.049 0.000 1.048 53 V CA -0.650 61.698 62.300 0.080 0.000 0.928 53 V CB 2.335 34.237 31.823 0.131 0.000 1.004 53 V HN 0.653 nan 8.190 nan 0.000 0.444 54 V N 4.221 124.180 119.914 0.075 0.000 2.488 54 V HA 0.388 4.508 4.120 0.000 0.000 0.293 54 V C -0.193 175.995 176.094 0.156 0.000 1.027 54 V CA -0.633 61.710 62.300 0.071 0.000 0.862 54 V CB 1.752 33.580 31.823 0.008 0.000 1.008 54 V HN 0.718 nan 8.190 nan 0.000 0.428 55 V N 1.816 121.829 119.914 0.165 0.000 3.036 55 V HA 0.527 4.647 4.120 0.000 0.000 0.308 55 V C 0.527 176.687 176.094 0.111 0.000 1.070 55 V CA -0.842 61.566 62.300 0.180 0.000 1.056 55 V CB 0.419 32.351 31.823 0.182 0.000 1.084 55 V HN 0.995 nan 8.190 nan 0.000 0.471 56 N N 0.363 119.122 118.700 0.099 0.000 2.586 56 N HA -0.142 4.598 4.740 0.000 0.000 0.282 56 N C 0.535 176.076 175.510 0.051 0.000 1.171 56 N CA 0.421 53.510 53.050 0.065 0.000 0.733 56 N CB -0.555 37.963 38.487 0.052 0.000 0.910 56 N HN 1.119 nan 8.380 nan 0.000 0.548 57 A N 2.422 125.269 122.820 0.046 0.000 3.051 57 A HA 0.052 4.372 4.320 0.000 0.000 0.187 57 A C 1.244 178.844 177.584 0.028 0.000 1.690 57 A CA 1.379 53.432 52.037 0.027 0.000 0.677 57 A CB -0.345 18.662 19.000 0.012 0.000 1.164 57 A HN 0.705 nan 8.150 nan 0.000 0.473 58 D N -0.584 119.829 120.400 0.023 0.000 3.911 58 D HA -0.402 4.238 4.640 0.000 0.000 0.184 58 D C 0.914 177.228 176.300 0.023 0.000 0.769 58 D CA 1.747 55.759 54.000 0.021 0.000 0.856 58 D CB -1.080 39.732 40.800 0.020 0.000 0.405 58 D HN 0.545 nan 8.370 nan 0.000 0.331 59 K N 0.501 120.914 120.400 0.022 0.000 5.547 59 K HA -0.295 4.025 4.320 0.000 0.000 0.384 59 K C 1.355 177.969 176.600 0.024 0.000 0.697 59 K CA 2.199 58.499 56.287 0.023 0.000 1.285 59 K CB -2.449 30.066 32.500 0.024 0.000 1.171 59 K HN 0.886 nan 8.250 nan 0.000 0.786 60 I N 2.266 122.851 120.570 0.026 0.000 3.415 60 I HA -0.224 3.946 4.170 0.000 0.000 0.361 60 I C 0.670 176.804 176.117 0.029 0.000 1.155 60 I CA 0.661 61.978 61.300 0.028 0.000 1.595 60 I CB -0.230 37.790 38.000 0.034 0.000 1.239 60 I HN 0.163 nan 8.210 nan 0.000 0.463 61 R N 4.863 125.379 120.500 0.026 0.000 2.543 61 R HA 0.747 5.087 4.340 0.000 0.000 0.268 61 R C -0.433 175.884 176.300 0.029 0.000 1.067 61 R CA -0.913 55.202 56.100 0.025 0.000 1.142 61 R CB 1.986 32.297 30.300 0.019 0.000 1.110 61 R HN 0.642 nan 8.270 nan 0.000 0.549 62 V N 1.335 121.265 119.914 0.027 0.000 2.711 62 V HA 0.151 4.271 4.120 0.000 0.000 0.304 62 V C 0.740 176.845 176.094 0.019 0.000 1.097 62 V CA -0.344 61.973 62.300 0.028 0.000 0.906 62 V CB 2.018 33.865 31.823 0.040 0.000 1.015 62 V HN 1.026 nan 8.190 nan 0.000 0.427 63 T N 4.233 118.796 114.554 0.014 0.000 6.165 63 T HA 0.050 4.400 4.350 0.000 0.000 0.276 63 T C 1.443 176.148 174.700 0.007 0.000 0.900 63 T CA 0.822 62.928 62.100 0.009 0.000 1.061 63 T CB -0.981 67.890 68.868 0.005 0.000 0.814 63 T HN 1.396 nan 8.240 nan 0.000 0.255 64 G N 1.631 110.433 108.800 0.003 0.000 1.956 64 G HA2 0.068 4.028 3.960 0.000 0.000 0.522 64 G HA3 0.068 4.028 3.960 0.000 0.000 0.522 64 G C 0.176 175.078 174.900 0.003 0.000 1.379 64 G CA 0.092 45.193 45.100 0.002 0.000 1.070 64 G HN 0.565 nan 8.290 nan 0.000 0.470 65 K N 1.202 121.603 120.400 0.001 0.000 2.234 65 K HA 0.318 4.638 4.320 0.000 0.000 0.277 65 K C 0.046 176.647 176.600 0.002 0.000 1.038 65 K CA -0.239 56.049 56.287 0.003 0.000 0.888 65 K CB 1.261 33.762 32.500 0.001 0.000 1.091 65 K HN 0.439 nan 8.250 nan 0.000 0.467 66 K N 4.294 124.700 120.400 0.009 0.000 2.895 66 K HA 0.220 4.540 4.320 0.000 0.000 0.200 66 K C -0.019 176.596 176.600 0.025 0.000 1.133 66 K CA -0.292 56.003 56.287 0.013 0.000 1.060 66 K CB 0.502 33.012 32.500 0.018 0.000 0.735 66 K HN 0.343 nan 8.250 nan 0.000 0.451 67 L N 1.989 123.222 121.223 0.018 0.000 2.325 67 L HA 0.135 4.475 4.340 0.000 0.000 0.284 67 L C 0.598 177.478 176.870 0.016 0.000 1.089 67 L CA 0.204 55.056 54.840 0.019 0.000 0.836 67 L CB 0.033 42.100 42.059 0.013 0.000 1.184 67 L HN 0.366 nan 8.230 nan 0.000 0.444 68 E N 0.974 121.188 120.200 0.023 0.000 2.960 68 E HA -0.341 4.009 4.350 0.000 0.000 0.268 68 E C 1.055 177.660 176.600 0.008 0.000 1.104 68 E CA 0.741 57.153 56.400 0.019 0.000 0.773 68 E CB -0.336 29.372 29.700 0.013 0.000 1.383 68 E HN 0.723 nan 8.360 nan 0.000 0.451 69 Q N 0.412 120.214 119.800 0.004 0.000 1.990 69 Q HA -0.028 4.312 4.340 0.000 0.000 0.195 69 Q C 1.097 177.080 176.000 -0.029 0.000 0.977 69 Q CA 0.828 56.625 55.803 -0.010 0.000 0.828 69 Q CB -0.025 28.708 28.738 -0.009 0.000 0.896 69 Q HN 0.055 nan 8.270 nan 0.000 0.447 70 K N 2.019 122.396 120.400 -0.037 0.000 2.351 70 K HA 0.090 4.410 4.320 0.000 0.000 0.287 70 K C -0.778 175.748 176.600 -0.122 0.000 1.068 70 K CA 0.280 56.506 56.287 -0.102 0.000 0.998 70 K CB -0.306 32.130 32.500 -0.106 0.000 0.968 70 K HN 0.043 nan 8.250 nan 0.000 0.464 71 I N 5.902 126.384 120.570 -0.148 0.000 2.339 71 I HA 0.138 4.308 4.170 0.000 0.000 0.290 71 I C -0.542 175.496 176.117 -0.132 0.000 0.994 71 I CA -1.139 60.116 61.300 -0.076 0.000 1.191 71 I CB 0.913 38.898 38.000 -0.024 0.000 1.343 71 I HN 0.534 nan 8.210 nan 0.000 0.458 72 Y N 5.636 125.961 120.300 0.041 0.000 2.616 72 Y HA 0.060 4.610 4.550 0.000 0.000 0.350 72 Y C 1.788 177.728 175.900 0.066 0.000 1.119 72 Y CA 0.017 58.152 58.100 0.058 0.000 1.467 72 Y CB 0.345 38.875 38.460 0.118 0.000 1.287 72 Y HN 0.617 nan 8.280 nan 0.000 0.504 73 T N 1.980 116.607 114.554 0.121 0.000 2.545 73 T HA -0.245 4.105 4.350 0.000 0.000 0.261 73 T C 1.762 176.589 174.700 0.210 0.000 1.097 73 T CA 1.721 63.888 62.100 0.111 0.000 1.189 73 T CB -0.060 68.838 68.868 0.050 0.000 0.863 73 T HN 0.648 nan 8.240 nan 0.000 0.405 74 R N -0.510 120.086 120.500 0.160 0.000 1.825 74 R HA -0.207 4.133 4.340 0.000 0.000 0.092 74 R C -0.049 176.318 176.300 0.110 0.000 0.933 74 R CA 2.092 58.269 56.100 0.128 0.000 1.545 74 R CB -1.869 28.562 30.300 0.219 0.000 0.619 74 R HN 0.506 nan 8.270 nan 0.000 0.573 75 Y N 1.062 121.368 120.300 0.012 0.000 2.595 75 Y HA 0.433 4.983 4.550 0.000 0.000 0.336 75 Y C 0.401 176.308 175.900 0.012 0.000 0.996 75 Y CA -1.058 57.047 58.100 0.009 0.000 1.260 75 Y CB 1.445 39.913 38.460 0.014 0.000 1.108 75 Y HN -0.032 nan 8.280 nan 0.000 0.509 76 S N 2.352 118.118 115.700 0.109 0.000 2.416 76 S HA 0.393 4.863 4.470 0.000 0.000 0.287 76 S C 1.279 175.935 174.600 0.093 0.000 1.139 76 S CA -0.056 58.197 58.200 0.089 0.000 1.058 76 S CB 0.217 63.450 63.200 0.056 0.000 0.967 76 S HN 0.970 nan 8.310 nan 0.000 0.495 77 G N 3.629 112.491 108.800 0.103 0.000 2.808 77 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 77 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 77 G C 0.597 175.596 174.900 0.164 0.000 1.364 77 G CA 1.798 46.938 45.100 0.068 0.000 0.824 77 G HN 1.100 nan 8.290 nan 0.000 0.630 78 Y N -1.536 118.779 120.300 0.026 0.000 2.792 78 Y HA 0.182 4.732 4.550 0.000 0.000 0.327 78 Y C -1.658 174.250 175.900 0.013 0.000 0.893 78 Y CA 0.280 58.389 58.100 0.016 0.000 0.923 78 Y CB -0.970 37.498 38.460 0.013 0.000 1.416 78 Y HN 0.402 nan 8.280 nan 0.000 0.554 79 P HA 0.667 nan 4.420 nan 0.000 0.322 79 P C 0.817 178.170 177.300 0.089 0.000 1.268 79 P CA 0.993 64.160 63.100 0.111 0.000 1.064 79 P CB 2.033 33.886 31.700 0.254 0.000 1.565 80 G N -0.498 108.370 108.800 0.114 0.000 4.254 80 G HA2 0.277 4.237 3.960 0.000 0.000 0.221 80 G HA3 0.277 4.237 3.960 0.000 0.000 0.221 80 G C 0.008 174.954 174.900 0.076 0.000 0.838 80 G CA -0.104 45.041 45.100 0.075 0.000 1.093 80 G HN 0.549 nan 8.290 nan 0.000 0.761 81 G N 1.028 109.885 108.800 0.095 0.000 2.814 81 G HA2 0.624 4.584 3.960 0.000 0.000 0.300 81 G HA3 0.624 4.584 3.960 0.000 0.000 0.300 81 G C 0.053 174.998 174.900 0.074 0.000 1.406 81 G CA -0.638 44.507 45.100 0.075 0.000 1.041 81 G HN 0.899 nan 8.290 nan 0.000 0.532 82 L N 0.629 121.888 121.223 0.060 0.000 3.064 82 L HA 0.469 4.809 4.340 0.000 0.000 0.233 82 L C 0.804 177.711 176.870 0.062 0.000 1.333 82 L CA -1.632 53.246 54.840 0.064 0.000 1.140 82 L CB -0.450 41.638 42.059 0.049 0.000 1.519 82 L HN 0.462 nan 8.230 nan 0.000 0.493 83 K N 2.952 123.387 120.400 0.059 0.000 2.434 83 K HA -0.098 4.222 4.320 0.000 0.000 0.266 83 K C -0.316 176.300 176.600 0.028 0.000 1.096 83 K CA 0.883 57.183 56.287 0.021 0.000 1.182 83 K CB 0.311 32.800 32.500 -0.018 0.000 0.813 83 K HN 0.741 nan 8.250 nan 0.000 0.490 84 K N 5.457 125.864 120.400 0.012 0.000 2.426 84 K HA 0.444 4.764 4.320 0.000 0.000 0.254 84 K C -0.655 175.957 176.600 0.021 0.000 0.936 84 K CA -0.854 55.454 56.287 0.035 0.000 0.801 84 K CB 1.119 33.642 32.500 0.039 0.000 1.139 84 K HN 0.392 nan 8.250 nan 0.000 0.424 85 I N 1.298 121.902 120.570 0.057 0.000 2.439 85 I HA 0.335 4.505 4.170 0.000 0.000 0.285 85 I C -2.493 173.713 176.117 0.149 0.000 1.021 85 I CA -2.700 58.633 61.300 0.055 0.000 1.091 85 I CB 1.842 39.833 38.000 -0.015 0.000 1.242 85 I HN 0.430 nan 8.210 nan 0.000 0.439 86 P HA 0.081 nan 4.420 nan 0.000 0.271 86 P C 1.019 178.420 177.300 0.167 0.000 1.216 86 P CA -0.297 62.871 63.100 0.115 0.000 0.776 86 P CB 1.892 33.626 31.700 0.056 0.000 0.881 87 L N 2.630 123.982 121.223 0.215 0.000 2.011 87 L HA -0.326 4.014 4.340 0.000 0.000 0.225 87 L C 2.343 179.297 176.870 0.140 0.000 1.084 87 L CA 2.102 57.099 54.840 0.260 0.000 0.791 87 L CB -0.577 41.599 42.059 0.196 0.000 0.898 87 L HN 0.479 nan 8.230 nan 0.000 0.440 88 E N -0.556 119.696 120.200 0.086 0.000 2.170 88 E HA -0.357 3.993 4.350 0.000 0.000 0.229 88 E C 2.165 178.785 176.600 0.033 0.000 1.074 88 E CA 2.002 58.431 56.400 0.048 0.000 0.930 88 E CB -0.293 29.426 29.700 0.032 0.000 0.806 88 E HN 0.386 nan 8.360 nan 0.000 0.478 89 K N 0.109 120.528 120.400 0.032 0.000 2.044 89 K HA -0.156 4.164 4.320 0.000 0.000 0.210 89 K C 2.152 178.740 176.600 -0.020 0.000 1.049 89 K CA 1.176 57.463 56.287 0.001 0.000 0.927 89 K CB -0.337 32.166 32.500 0.004 0.000 0.713 89 K HN 0.184 nan 8.250 nan 0.000 0.443 90 M N 0.677 120.281 119.600 0.007 0.000 2.073 90 M HA -0.201 4.279 4.480 0.000 0.000 0.258 90 M C 2.410 178.691 176.300 -0.030 0.000 1.070 90 M CA 1.557 56.844 55.300 -0.022 0.000 1.103 90 M CB -1.086 31.467 32.600 -0.077 0.000 1.321 90 M HN 0.089 nan 8.290 nan 0.000 0.405 91 L N -0.387 120.832 121.223 -0.007 0.000 1.989 91 L HA -0.204 4.136 4.340 0.000 0.000 0.211 91 L C 2.718 179.570 176.870 -0.029 0.000 1.071 91 L CA 1.423 56.259 54.840 -0.007 0.000 0.749 91 L CB -1.099 40.969 42.059 0.014 0.000 0.890 91 L HN 0.310 nan 8.230 nan 0.000 0.431 92 A N -1.622 121.177 122.820 -0.035 0.000 1.958 92 A HA -0.205 4.115 4.320 0.000 0.000 0.221 92 A C 1.481 179.003 177.584 -0.103 0.000 1.178 92 A CA 2.256 54.260 52.037 -0.054 0.000 0.642 92 A CB -0.526 18.446 19.000 -0.047 0.000 0.816 92 A HN 0.405 nan 8.150 nan 0.000 0.453 93 T N -0.631 113.823 114.554 -0.167 0.000 3.031 93 T HA 0.440 4.790 4.350 0.000 0.000 0.305 93 T C -0.467 173.922 174.700 -0.518 0.000 0.985 93 T CA 0.025 61.910 62.100 -0.358 0.000 1.008 93 T CB 0.021 68.632 68.868 -0.428 0.000 1.005 93 T HN 0.787 nan 8.240 nan 0.000 0.444 94 H N 3.120 122.173 119.070 -0.028 0.000 2.387 94 H HA -0.087 4.469 4.556 0.000 0.000 0.315 94 H C -2.270 173.019 175.328 -0.066 0.000 0.955 94 H CA 0.258 56.282 56.048 -0.040 0.000 1.046 94 H CB -1.148 28.591 29.762 -0.038 0.000 1.615 94 H HN 0.524 nan 8.280 nan 0.000 0.346 95 P HA -0.129 nan 4.420 nan 0.000 0.231 95 P C 1.409 178.695 177.300 -0.023 0.000 1.168 95 P CA 1.028 64.125 63.100 -0.005 0.000 0.779 95 P CB 0.263 31.962 31.700 -0.002 0.000 0.844 96 E N 1.312 121.500 120.200 -0.020 0.000 2.209 96 E HA -0.194 4.156 4.350 0.000 0.000 0.196 96 E C 1.870 178.403 176.600 -0.111 0.000 0.993 96 E CA 0.909 57.273 56.400 -0.061 0.000 0.819 96 E CB -0.900 28.753 29.700 -0.079 0.000 0.745 96 E HN 0.364 nan 8.360 nan 0.000 0.477 97 R N 0.920 121.328 120.500 -0.153 0.000 2.081 97 R HA -0.074 4.266 4.340 0.000 0.000 0.235 97 R C 2.662 178.764 176.300 -0.331 0.000 1.131 97 R CA 1.423 57.324 56.100 -0.332 0.000 0.960 97 R CB -0.770 29.260 30.300 -0.449 0.000 0.856 97 R HN 0.071 nan 8.270 nan 0.000 0.436 98 V N 1.865 121.663 119.914 -0.193 0.000 2.317 98 V HA -0.283 3.837 4.120 0.000 0.000 0.251 98 V C 2.346 178.462 176.094 0.036 0.000 1.065 98 V CA 1.768 64.035 62.300 -0.055 0.000 1.049 98 V CB -0.577 31.259 31.823 0.022 0.000 0.651 98 V HN 0.365 nan 8.190 nan 0.000 0.450 99 L N -0.424 120.798 121.223 -0.003 0.000 2.209 99 L HA -0.042 4.298 4.340 0.000 0.000 0.207 99 L C 2.568 179.457 176.870 0.032 0.000 1.094 99 L CA 1.538 56.390 54.840 0.021 0.000 0.790 99 L CB -0.461 41.593 42.059 -0.008 0.000 0.932 99 L HN 0.500 nan 8.230 nan 0.000 0.447 100 E N -0.784 119.411 120.200 -0.009 0.000 2.007 100 E HA -0.261 4.089 4.350 0.000 0.000 0.194 100 E C 2.001 178.742 176.600 0.234 0.000 0.999 100 E CA 1.269 57.726 56.400 0.096 0.000 0.811 100 E CB -0.258 29.470 29.700 0.046 0.000 0.762 100 E HN 0.494 nan 8.360 nan 0.000 0.450 101 H N 0.646 119.788 119.070 0.120 0.000 2.289 101 H HA -0.165 4.391 4.556 0.000 0.000 0.294 101 H C 2.173 177.577 175.328 0.127 0.000 1.095 101 H CA 1.558 57.670 56.048 0.106 0.000 1.256 101 H CB -0.878 28.969 29.762 0.141 0.000 1.359 101 H HN 0.271 nan 8.280 nan 0.000 0.487 102 A N 0.471 123.451 122.820 0.268 0.000 1.884 102 A HA -0.192 4.128 4.320 0.000 0.000 0.219 102 A C 2.941 180.608 177.584 0.139 0.000 1.197 102 A CA 2.571 54.714 52.037 0.176 0.000 0.637 102 A CB -1.029 18.052 19.000 0.135 0.000 0.827 102 A HN 0.255 nan 8.150 nan 0.000 0.450 103 V N 0.371 120.375 119.914 0.151 0.000 2.323 103 V HA -0.243 3.877 4.120 0.000 0.000 0.244 103 V C 2.539 178.746 176.094 0.188 0.000 1.041 103 V CA 2.316 64.698 62.300 0.137 0.000 1.025 103 V CB -0.759 31.118 31.823 0.091 0.000 0.656 103 V HN 0.777 nan 8.190 nan 0.000 0.451 104 K N 0.951 121.523 120.400 0.288 0.000 2.074 104 K HA -0.200 4.120 4.320 0.000 0.000 0.209 104 K C 2.081 178.709 176.600 0.047 0.000 1.048 104 K CA 2.017 58.389 56.287 0.142 0.000 0.926 104 K CB -0.769 31.613 32.500 -0.197 0.000 0.713 104 K HN 0.454 nan 8.250 nan 0.000 0.444 105 G N 0.900 109.740 108.800 0.065 0.000 2.462 105 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 105 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 105 G C 1.267 176.183 174.900 0.027 0.000 1.121 105 G CA 1.083 46.203 45.100 0.035 0.000 0.758 105 G HN 0.391 nan 8.290 nan 0.000 0.559 106 M N 0.011 119.636 119.600 0.042 0.000 2.356 106 M HA 0.413 4.893 4.480 0.000 0.000 0.262 106 M C -0.127 176.190 176.300 0.028 0.000 1.097 106 M CA -0.007 55.308 55.300 0.026 0.000 0.991 106 M CB 0.535 33.148 32.600 0.022 0.000 1.450 106 M HN -0.079 nan 8.290 nan 0.000 0.495 107 L N 2.961 124.209 121.223 0.043 0.000 2.357 107 L HA 0.436 4.776 4.340 0.000 0.000 0.273 107 L C -1.757 175.131 176.870 0.029 0.000 1.080 107 L CA -1.940 52.929 54.840 0.048 0.000 0.803 107 L CB 0.510 42.620 42.059 0.086 0.000 1.174 107 L HN -0.042 nan 8.230 nan 0.000 0.443 108 P HA 0.042 nan 4.420 nan 0.000 0.270 108 P C -0.287 177.021 177.300 0.013 0.000 1.223 108 P CA -0.371 62.746 63.100 0.030 0.000 0.785 108 P CB 0.534 32.266 31.700 0.054 0.000 0.923 109 K N 0.586 120.988 120.400 0.003 0.000 2.296 109 K HA 0.066 4.386 4.320 0.000 0.000 0.200 109 K C 1.252 177.844 176.600 -0.014 0.000 1.048 109 K CA 0.375 56.654 56.287 -0.013 0.000 0.966 109 K CB -0.686 31.805 32.500 -0.014 0.000 0.754 109 K HN 0.481 nan 8.250 nan 0.000 0.466 110 G N 2.266 111.065 108.800 -0.003 0.000 2.570 110 G HA2 0.129 4.089 3.960 0.000 0.000 0.276 110 G HA3 0.129 4.089 3.960 0.000 0.000 0.276 110 G C -1.745 173.151 174.900 -0.006 0.000 1.346 110 G CA -1.037 44.060 45.100 -0.005 0.000 1.034 110 G HN -0.083 nan 8.290 nan 0.000 0.512 111 P HA -0.121 nan 4.420 nan 0.000 0.214 111 P C 2.176 179.476 177.300 -0.000 0.000 1.163 111 P CA 0.411 63.508 63.100 -0.005 0.000 0.889 111 P CB 0.040 31.736 31.700 -0.006 0.000 0.790 112 L N 0.122 121.344 121.223 -0.002 0.000 1.971 112 L HA -0.129 4.211 4.340 0.000 0.000 0.215 112 L C 2.343 179.222 176.870 0.015 0.000 1.072 112 L CA 2.631 57.471 54.840 -0.001 0.000 0.758 112 L CB -1.974 40.081 42.059 -0.007 0.000 0.889 112 L HN 0.029 nan 8.230 nan 0.000 0.433 113 G N -1.072 107.742 108.800 0.024 0.000 2.469 113 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 113 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 113 G C 1.857 176.785 174.900 0.047 0.000 1.150 113 G CA 0.880 46.004 45.100 0.040 0.000 0.763 113 G HN 0.407 nan 8.290 nan 0.000 0.561 114 R N -0.313 120.200 120.500 0.022 0.000 2.127 114 R HA -0.009 4.331 4.340 0.000 0.000 0.238 114 R C 2.683 179.026 176.300 0.072 0.000 1.134 114 R CA 1.334 57.448 56.100 0.024 0.000 0.975 114 R CB -0.169 30.129 30.300 -0.004 0.000 0.865 114 R HN 0.303 nan 8.270 nan 0.000 0.447 115 R N 0.182 120.707 120.500 0.041 0.000 2.075 115 R HA -0.010 4.330 4.340 0.000 0.000 0.226 115 R C 2.209 178.507 176.300 -0.003 0.000 1.114 115 R CA 0.910 57.023 56.100 0.021 0.000 0.972 115 R CB -0.058 30.241 30.300 -0.002 0.000 0.869 115 R HN 0.176 nan 8.270 nan 0.000 0.437 116 L N -0.335 120.888 121.223 -0.001 0.000 2.083 116 L HA -0.171 4.169 4.340 0.000 0.000 0.209 116 L C 2.236 179.076 176.870 -0.051 0.000 1.083 116 L CA 1.100 55.905 54.840 -0.058 0.000 0.752 116 L CB -0.533 41.519 42.059 -0.011 0.000 0.899 116 L HN 0.207 nan 8.230 nan 0.000 0.433 117 F N 1.254 121.149 119.950 -0.092 0.000 2.250 117 F HA -0.219 4.308 4.527 0.000 0.000 0.301 117 F C 2.334 178.075 175.800 -0.098 0.000 1.077 117 F CA 1.480 59.429 58.000 -0.085 0.000 1.348 117 F CB -0.139 38.828 39.000 -0.054 0.000 1.040 117 F HN -0.087 nan 8.300 nan 0.000 0.509 118 K N -0.042 120.350 120.400 -0.013 0.000 2.097 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 1.928 178.397 176.600 -0.219 0.000 1.050 118 K CA 1.051 57.289 56.287 -0.082 0.000 0.938 118 K CB -0.185 32.325 32.500 0.018 0.000 0.718 118 K HN 0.174 nan 8.250 nan 0.000 0.442 119 R N 0.901 121.203 120.500 -0.329 0.000 2.293 119 R HA -0.034 4.306 4.340 0.000 0.000 0.219 119 R C 0.775 176.796 176.300 -0.465 0.000 1.091 119 R CA 0.362 56.098 56.100 -0.606 0.000 1.004 119 R CB -0.604 29.086 30.300 -1.018 0.000 0.865 119 R HN 0.141 nan 8.270 nan 0.000 0.469 120 L N 2.355 123.325 121.223 -0.421 0.000 2.290 120 L HA 0.221 4.561 4.340 0.000 0.000 0.284 120 L C -0.729 175.918 176.870 -0.371 0.000 1.078 120 L CA -0.097 54.503 54.840 -0.399 0.000 0.815 120 L CB 1.006 42.759 42.059 -0.510 0.000 1.162 120 L HN -0.166 nan 8.230 nan 0.000 0.435 121 K N 5.765 126.007 120.400 -0.264 0.000 2.507 121 K HA 0.453 4.773 4.320 0.000 0.000 0.253 121 K C -1.057 175.294 176.600 -0.414 0.000 0.969 121 K CA -0.524 55.562 56.287 -0.334 0.000 0.908 121 K CB 1.951 34.350 32.500 -0.167 0.000 1.127 121 K HN 0.397 nan 8.250 nan 0.000 0.437 122 V N 4.431 123.982 119.914 -0.604 0.000 2.417 122 V HA 0.452 4.572 4.120 0.000 0.000 0.291 122 V C -1.098 174.603 176.094 -0.655 0.000 1.024 122 V CA -0.737 61.299 62.300 -0.440 0.000 0.861 122 V CB 0.709 32.369 31.823 -0.272 0.000 0.985 122 V HN 0.536 nan 8.190 nan 0.000 0.436 123 Y N 1.923 122.205 120.300 -0.030 0.000 2.462 123 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 123 Y C 0.465 176.369 175.900 0.007 0.000 0.976 123 Y CA -1.004 57.093 58.100 -0.005 0.000 1.044 123 Y CB 1.860 40.332 38.460 0.019 0.000 1.230 123 Y HN 0.620 nan 8.280 nan 0.000 0.455 124 A N 2.461 125.368 122.820 0.146 0.000 2.785 124 A HA 0.456 4.777 4.320 0.000 0.000 0.294 124 A C 0.893 178.539 177.584 0.103 0.000 1.597 124 A CA 0.388 52.481 52.037 0.093 0.000 1.283 124 A CB -1.189 17.848 19.000 0.061 0.000 1.088 124 A HN 0.950 nan 8.150 nan 0.000 0.568 125 G N 2.694 111.558 108.800 0.106 0.000 2.479 125 G HA2 0.398 4.358 3.960 0.000 0.000 0.275 125 G HA3 0.398 4.358 3.960 0.000 0.000 0.275 125 G C -1.598 173.332 174.900 0.050 0.000 1.421 125 G CA -0.570 44.584 45.100 0.090 0.000 1.059 125 G HN 0.528 nan 8.290 nan 0.000 0.535 126 P HA 0.167 nan 4.420 nan 0.000 0.329 126 P C -0.855 176.449 177.300 0.007 0.000 1.319 126 P CA -0.223 62.901 63.100 0.040 0.000 0.742 126 P CB 0.363 32.077 31.700 0.024 0.000 1.564 127 D N -0.855 119.521 120.400 -0.040 0.000 5.036 127 D HA -0.100 4.540 4.640 0.000 0.000 0.231 127 D C -0.154 176.007 176.300 -0.232 0.000 1.396 127 D CA 0.379 54.267 54.000 -0.185 0.000 1.180 127 D CB -1.132 39.584 40.800 -0.140 0.000 0.614 127 D HN 0.668 nan 8.370 nan 0.000 0.300 128 H N -0.252 118.679 119.070 -0.231 0.000 2.432 128 H HA 0.314 4.870 4.556 0.000 0.000 0.226 128 H C -2.630 172.443 175.328 -0.425 0.000 1.634 128 H CA -1.905 53.785 56.048 -0.596 0.000 1.253 128 H CB -0.030 29.514 29.762 -0.363 0.000 1.584 128 H HN 0.029 nan 8.280 nan 0.000 0.545 129 P HA -0.105 nan 4.420 nan 0.000 0.250 129 P C 0.619 177.902 177.300 -0.030 0.000 1.161 129 P CA 1.221 64.206 63.100 -0.192 0.000 0.863 129 P CB -0.118 31.502 31.700 -0.133 0.000 0.827 130 H N 1.521 120.529 119.070 -0.102 0.000 1.803 130 H HA -0.002 4.554 4.556 0.000 0.000 0.116 130 H C -1.010 174.326 175.328 0.015 0.000 0.961 130 H CA -0.068 55.974 56.048 -0.008 0.000 0.417 130 H CB -0.317 29.457 29.762 0.021 0.000 0.331 130 H HN 0.399 nan 8.280 nan 0.000 0.214 131 Q N 1.070 120.937 119.800 0.112 0.000 2.307 131 Q HA 0.705 5.045 4.340 0.000 0.000 0.262 131 Q C -0.627 175.269 176.000 -0.173 0.000 0.961 131 Q CA 0.016 55.782 55.803 -0.061 0.000 0.882 131 Q CB 1.633 30.501 28.738 0.216 0.000 1.264 131 Q HN 0.404 nan 8.270 nan 0.000 0.446 132 A N 4.037 126.633 122.820 -0.375 0.000 3.214 132 A HA 0.279 4.599 4.320 0.000 0.000 0.304 132 A C -0.041 177.317 177.584 -0.377 0.000 0.969 132 A CA -0.118 51.739 52.037 -0.301 0.000 0.986 132 A CB 0.265 19.093 19.000 -0.287 0.000 1.073 132 A HN 0.887 nan 8.150 nan 0.000 0.487 133 Q N 0.143 119.750 119.800 -0.322 0.000 1.428 133 Q HA 0.012 4.352 4.340 0.000 0.000 0.141 133 Q C 0.075 176.036 176.000 -0.064 0.000 0.707 133 Q CA -0.113 55.557 55.803 -0.221 0.000 0.663 133 Q CB 0.140 28.676 28.738 -0.336 0.000 1.145 133 Q HN 0.807 nan 8.270 nan 0.000 0.340 134 R N 1.707 122.189 120.500 -0.029 0.000 3.491 134 R HA -0.055 4.285 4.340 0.000 0.000 0.269 134 R C -2.526 173.813 176.300 0.065 0.000 0.661 134 R CA 0.139 56.264 56.100 0.043 0.000 1.041 134 R CB -0.508 29.813 30.300 0.035 0.000 0.934 134 R HN -0.087 nan 8.270 nan 0.000 0.360 135 P HA 0.173 nan 4.420 nan 0.000 0.228 135 P C -1.274 176.065 177.300 0.065 0.000 1.714 135 P CA -0.687 62.458 63.100 0.076 0.000 1.253 135 P CB 1.506 33.261 31.700 0.093 0.000 1.486 136 E N 3.558 123.790 120.200 0.053 0.000 2.491 136 E HA -0.020 4.330 4.350 0.000 0.000 0.250 136 E C -0.249 176.370 176.600 0.032 0.000 1.061 136 E CA 0.209 56.636 56.400 0.044 0.000 0.942 136 E CB 0.422 30.148 29.700 0.044 0.000 0.957 136 E HN 0.197 nan 8.360 nan 0.000 0.480 137 K N 3.802 124.216 120.400 0.022 0.000 2.090 137 K HA 0.313 4.633 4.320 0.000 0.000 0.250 137 K C -0.412 176.190 176.600 0.004 0.000 1.004 137 K CA -0.661 55.629 56.287 0.006 0.000 0.919 137 K CB 0.717 33.207 32.500 -0.016 0.000 1.045 137 K HN 0.461 nan 8.250 nan 0.000 0.471 138 L N 2.421 123.643 121.223 -0.002 0.000 2.433 138 L HA 0.307 4.647 4.340 0.000 0.000 0.256 138 L C -0.275 176.590 176.870 -0.008 0.000 1.063 138 L CA 0.219 55.059 54.840 -0.000 0.000 0.922 138 L CB 1.378 43.440 42.059 0.006 0.000 1.238 138 L HN 0.905 nan 8.230 nan 0.000 0.466 139 E N 0.000 120.193 120.200 -0.012 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440