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 2o25_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGIALSRLAQ ERKAWRKDHP FGFVAVPTKN PDGTMNLMNW ECAIPGKKGT DATA SEQUENCE PWEGGLFKLR MLFKDDYPSS PPKCKFEPPL FHPNVYPSGT VCLSILEEDK DATA SEQUENCE DWRPAITIKQ ILLGIQELLN EPNIQDPAQA EAYTIYCQNR VEYEKRVRAQ DATA SEQUENCE AKKFAPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 G N 1.177 109.998 108.800 0.035 0.000 4.045 3 G HA2 -0.208 3.753 3.960 0.002 0.000 0.261 3 G HA3 -0.208 3.753 3.960 0.002 0.000 0.261 3 G C 0.665 175.581 174.900 0.026 0.000 1.772 3 G CA 0.302 45.418 45.100 0.026 0.000 1.264 3 G HN 1.223 nan 8.290 nan 0.000 0.609 4 I N 2.808 123.393 120.570 0.025 0.000 2.315 4 I HA 0.158 4.329 4.170 0.002 0.000 0.248 4 I C 3.254 179.392 176.117 0.034 0.000 1.117 4 I CA 2.271 63.582 61.300 0.018 0.000 1.404 4 I CB -0.406 37.596 38.000 0.003 0.000 1.071 4 I HN 0.623 nan 8.210 nan 0.000 0.419 5 A N 0.316 123.175 122.820 0.065 0.000 1.877 5 A HA -0.177 4.144 4.320 0.002 0.000 0.216 5 A C 2.146 179.786 177.584 0.094 0.000 1.186 5 A CA 1.516 53.633 52.037 0.133 0.000 0.620 5 A CB -0.906 18.210 19.000 0.194 0.000 0.822 5 A HN 0.283 nan 8.150 nan 0.000 0.443 6 L N 0.466 121.723 121.223 0.058 0.000 2.013 6 L HA -0.199 4.142 4.340 0.002 0.000 0.212 6 L C 2.869 179.764 176.870 0.041 0.000 1.073 6 L CA 2.346 57.209 54.840 0.039 0.000 0.753 6 L CB -0.982 41.095 42.059 0.030 0.000 0.890 6 L HN 0.375 nan 8.230 nan 0.000 0.432 7 S N -0.792 114.931 115.700 0.038 0.000 2.353 7 S HA -0.278 4.193 4.470 0.002 0.000 0.222 7 S C 2.066 176.692 174.600 0.044 0.000 1.035 7 S CA 1.614 59.835 58.200 0.034 0.000 1.025 7 S CB -0.408 62.807 63.200 0.024 0.000 0.902 7 S HN 0.362 nan 8.310 nan 0.000 0.440 8 R N 1.604 122.133 120.500 0.049 0.000 2.073 8 R HA 0.066 4.407 4.340 0.002 0.000 0.234 8 R C 2.101 178.453 176.300 0.086 0.000 1.134 8 R CA 1.366 57.500 56.100 0.057 0.000 0.952 8 R CB -0.933 29.387 30.300 0.033 0.000 0.850 8 R HN 0.402 nan 8.270 nan 0.000 0.433 9 L N 0.194 121.464 121.223 0.079 0.000 2.079 9 L HA -0.099 4.242 4.340 0.002 0.000 0.210 9 L C 2.561 179.528 176.870 0.162 0.000 1.081 9 L CA 1.339 56.215 54.840 0.060 0.000 0.752 9 L CB -0.626 41.411 42.059 -0.036 0.000 0.896 9 L HN 0.400 nan 8.230 nan 0.000 0.433 10 A N -0.708 122.174 122.820 0.103 0.000 1.930 10 A HA -0.248 4.073 4.320 0.002 0.000 0.217 10 A C 2.219 179.867 177.584 0.106 0.000 1.175 10 A CA 1.563 53.654 52.037 0.089 0.000 0.627 10 A CB -0.368 18.662 19.000 0.050 0.000 0.815 10 A HN 0.361 nan 8.150 nan 0.000 0.443 11 Q N -0.241 119.618 119.800 0.098 0.000 2.187 11 Q HA -0.066 4.275 4.340 0.002 0.000 0.199 11 Q C 1.859 177.941 176.000 0.137 0.000 0.957 11 Q CA 1.388 57.249 55.803 0.098 0.000 0.857 11 Q CB -0.088 28.692 28.738 0.069 0.000 0.929 11 Q HN 0.753 nan 8.270 nan 0.000 0.453 12 E N -0.343 119.954 120.200 0.161 0.000 2.150 12 E HA -0.174 4.177 4.350 0.002 0.000 0.193 12 E C 1.909 178.722 176.600 0.356 0.000 0.985 12 E CA 0.458 56.982 56.400 0.208 0.000 0.814 12 E CB -0.064 29.698 29.700 0.104 0.000 0.752 12 E HN 0.255 nan 8.360 nan 0.000 0.466 13 R N 1.512 122.246 120.500 0.390 0.000 2.080 13 R HA -0.161 4.180 4.340 0.002 0.000 0.236 13 R C 2.167 178.623 176.300 0.261 0.000 1.137 13 R CA 1.567 57.871 56.100 0.339 0.000 0.943 13 R CB -0.004 30.364 30.300 0.114 0.000 0.846 13 R HN -0.026 nan 8.270 nan 0.000 0.431 14 K N -0.437 120.072 120.400 0.181 0.000 2.063 14 K HA -0.128 4.193 4.320 0.002 0.000 0.208 14 K C 1.983 178.682 176.600 0.165 0.000 1.048 14 K CA 1.602 57.974 56.287 0.141 0.000 0.928 14 K CB -0.115 32.444 32.500 0.098 0.000 0.713 14 K HN 0.230 nan 8.250 nan 0.000 0.442 15 A N 0.782 123.717 122.820 0.192 0.000 1.897 15 A HA -0.169 4.152 4.320 0.002 0.000 0.215 15 A C 1.913 179.630 177.584 0.223 0.000 1.181 15 A CA 0.911 53.051 52.037 0.172 0.000 0.620 15 A CB -0.818 18.276 19.000 0.156 0.000 0.821 15 A HN 0.580 nan 8.150 nan 0.000 0.443 16 W N 1.139 122.518 121.300 0.132 0.000 2.332 16 W HA -0.194 4.467 4.660 0.001 0.000 0.321 16 W C 2.188 178.813 176.519 0.176 0.000 1.219 16 W CA 1.971 59.404 57.345 0.147 0.000 1.277 16 W CB -0.396 29.156 29.460 0.154 0.000 1.161 16 W HN 0.317 nan 8.180 nan 0.000 0.476 17 R N 0.173 120.877 120.500 0.340 0.000 2.170 17 R HA -0.214 4.127 4.340 0.002 0.000 0.242 17 R C 2.086 178.471 176.300 0.143 0.000 1.145 17 R CA 1.787 58.022 56.100 0.225 0.000 0.984 17 R CB -0.344 30.067 30.300 0.185 0.000 0.869 17 R HN 0.002 nan 8.270 nan 0.000 0.455 18 K N 0.052 120.517 120.400 0.110 0.000 2.098 18 K HA -0.026 4.295 4.320 0.002 0.000 0.203 18 K C -0.220 176.385 176.600 0.008 0.000 1.051 18 K CA 0.925 57.246 56.287 0.057 0.000 0.957 18 K CB 0.415 32.947 32.500 0.054 0.000 0.738 18 K HN -0.066 nan 8.250 nan 0.000 0.447 19 D N -0.295 120.091 120.400 -0.024 0.000 2.937 19 D HA 0.152 4.793 4.640 0.002 0.000 0.215 19 D C -1.679 174.461 176.300 -0.267 0.000 1.274 19 D CA -0.482 53.440 54.000 -0.131 0.000 0.869 19 D CB 0.870 41.611 40.800 -0.098 0.000 1.675 19 D HN 0.352 nan 8.370 nan 0.000 0.538 20 H N -0.028 118.726 119.070 -0.526 0.000 2.981 20 H HA 0.604 5.161 4.556 0.001 0.000 0.327 20 H C -3.042 172.027 175.328 -0.432 0.000 1.342 20 H CA -1.618 53.923 56.048 -0.845 0.000 1.123 20 H CB 0.391 28.931 29.762 -2.037 0.000 1.851 20 H HN 0.077 nan 8.280 nan 0.000 0.531 21 P HA 0.181 nan 4.420 nan 0.000 0.279 21 P C -0.318 177.058 177.300 0.127 0.000 1.239 21 P CA -0.448 62.585 63.100 -0.112 0.000 0.789 21 P CB 0.334 31.944 31.700 -0.150 0.000 0.933 22 F N 2.162 122.111 119.950 -0.002 0.000 2.635 22 F HA 0.196 4.724 4.527 0.001 0.000 0.379 22 F C 1.648 177.610 175.800 0.269 0.000 1.094 22 F CA 2.168 60.217 58.000 0.081 0.000 1.300 22 F CB 0.079 39.105 39.000 0.043 0.000 1.035 22 F HN 0.703 nan 8.300 nan 0.000 0.581 23 G N 3.959 112.441 108.800 -0.531 0.000 2.284 23 G HA2 -0.312 3.649 3.960 0.002 0.000 0.230 23 G HA3 -0.312 3.649 3.960 0.002 0.000 0.230 23 G C 0.073 174.947 174.900 -0.042 0.000 1.021 23 G CA -0.081 44.805 45.100 -0.356 0.000 0.619 23 G HN 0.570 nan 8.290 nan 0.000 0.510 24 F N 1.002 121.046 119.950 0.158 0.000 2.429 24 F HA 0.616 5.144 4.527 0.002 0.000 0.348 24 F C 0.848 176.877 175.800 0.381 0.000 1.109 24 F CA -0.462 57.733 58.000 0.324 0.000 1.232 24 F CB 1.591 40.919 39.000 0.546 0.000 1.157 24 F HN 0.038 nan 8.300 nan 0.000 0.564 25 V N 1.607 121.758 119.914 0.395 0.000 2.864 25 V HA 0.889 5.010 4.120 0.002 0.000 0.314 25 V C -0.665 175.468 176.094 0.064 0.000 1.073 25 V CA -1.000 61.451 62.300 0.251 0.000 0.956 25 V CB 1.830 33.718 31.823 0.109 0.000 1.023 25 V HN 0.877 nan 8.190 nan 0.000 0.435 26 A N 3.288 126.015 122.820 -0.154 0.000 2.483 26 A HA 0.633 4.954 4.320 0.002 0.000 0.298 26 A C -1.449 175.983 177.584 -0.253 0.000 1.052 26 A CA -0.211 51.632 52.037 -0.323 0.000 0.978 26 A CB 1.241 19.598 19.000 -1.073 0.000 1.506 26 A HN 1.445 nan 8.150 nan 0.000 0.388 27 V N 3.077 122.881 119.914 -0.184 0.000 2.733 27 V HA 0.839 4.961 4.120 0.002 0.000 0.306 27 V C -2.935 172.805 176.094 -0.590 0.000 1.084 27 V CA -2.139 59.913 62.300 -0.413 0.000 0.905 27 V CB 2.359 34.057 31.823 -0.207 0.000 1.010 27 V HN 0.581 nan 8.190 nan 0.000 0.424 28 P HA 0.248 nan 4.420 nan 0.000 0.270 28 P C -0.194 176.861 177.300 -0.409 0.000 1.227 28 P CA 0.239 62.763 63.100 -0.961 0.000 0.788 28 P CB 0.240 31.384 31.700 -0.926 0.000 0.926 29 T N -1.140 113.268 114.554 -0.243 0.000 2.902 29 T HA 0.407 4.758 4.350 0.002 0.000 0.280 29 T C -0.057 174.573 174.700 -0.117 0.000 0.992 29 T CA -0.942 61.079 62.100 -0.132 0.000 1.015 29 T CB 0.622 69.451 68.868 -0.064 0.000 1.044 29 T HN 0.125 nan 8.240 nan 0.000 0.520 30 K N 2.412 122.762 120.400 -0.082 0.000 2.211 30 K HA 0.343 4.664 4.320 0.002 0.000 0.275 30 K C -0.076 176.498 176.600 -0.045 0.000 1.024 30 K CA -0.458 55.790 56.287 -0.065 0.000 0.887 30 K CB 1.207 33.674 32.500 -0.055 0.000 1.084 30 K HN 0.642 nan 8.250 nan 0.000 0.463 31 N N 2.959 121.636 118.700 -0.039 0.000 2.263 31 N HA 0.012 4.753 4.740 0.002 0.000 0.239 31 N C -1.257 174.240 175.510 -0.022 0.000 1.317 31 N CA -0.874 52.160 53.050 -0.026 0.000 0.909 31 N CB 0.144 38.617 38.487 -0.022 0.000 1.171 31 N HN 0.323 nan 8.380 nan 0.000 0.492 32 P HA -0.146 nan 4.420 nan 0.000 0.216 32 P C -0.321 176.971 177.300 -0.014 0.000 1.150 32 P CA 1.380 64.471 63.100 -0.014 0.000 0.837 32 P CB 0.074 31.768 31.700 -0.010 0.000 0.786 33 D N -0.540 119.851 120.400 -0.015 0.000 2.379 33 D HA 0.040 4.681 4.640 0.002 0.000 0.243 33 D C 1.646 177.936 176.300 -0.017 0.000 1.088 33 D CA 1.110 55.102 54.000 -0.014 0.000 0.925 33 D CB -0.508 40.285 40.800 -0.013 0.000 0.888 33 D HN 0.289 nan 8.370 nan 0.000 0.529 34 G N 0.908 109.696 108.800 -0.020 0.000 2.377 34 G HA2 -0.331 3.630 3.960 0.002 0.000 0.250 34 G HA3 -0.331 3.630 3.960 0.002 0.000 0.250 34 G C 0.774 175.656 174.900 -0.030 0.000 1.039 34 G CA 0.719 45.805 45.100 -0.023 0.000 0.625 34 G HN 0.523 nan 8.290 nan 0.000 0.526 35 T N 0.994 115.530 114.554 -0.029 0.000 2.900 35 T HA 0.453 4.804 4.350 0.002 0.000 0.307 35 T C 0.832 175.502 174.700 -0.049 0.000 1.065 35 T CA 0.567 62.646 62.100 -0.035 0.000 1.105 35 T CB 0.435 69.287 68.868 -0.027 0.000 0.979 35 T HN 0.624 nan 8.240 nan 0.000 0.544 36 M N 3.963 123.526 119.600 -0.062 0.000 2.233 36 M HA 0.268 4.749 4.480 0.002 0.000 0.350 36 M C -0.258 175.992 176.300 -0.084 0.000 1.176 36 M CA -0.247 54.997 55.300 -0.093 0.000 1.150 36 M CB 0.307 32.839 32.600 -0.113 0.000 1.530 36 M HN 0.637 nan 8.290 nan 0.000 0.459 37 N N 4.895 123.534 118.700 -0.103 0.000 2.626 37 N HA 0.262 5.003 4.740 0.002 0.000 0.242 37 N C -0.238 175.221 175.510 -0.084 0.000 1.005 37 N CA -0.298 52.712 53.050 -0.066 0.000 0.905 37 N CB 0.492 38.958 38.487 -0.035 0.000 1.128 37 N HN 0.895 nan 8.380 nan 0.000 0.512 38 L N 1.790 122.985 121.223 -0.046 0.000 2.465 38 L HA 0.069 4.410 4.340 0.002 0.000 0.224 38 L C 1.664 178.687 176.870 0.256 0.000 1.145 38 L CA 0.668 55.528 54.840 0.033 0.000 0.834 38 L CB -0.138 41.951 42.059 0.051 0.000 0.944 38 L HN 0.553 nan 8.230 nan 0.000 0.451 39 M N -1.092 118.618 119.600 0.183 0.000 2.561 39 M HA 0.057 4.538 4.480 0.002 0.000 0.238 39 M C 0.176 176.691 176.300 0.358 0.000 1.131 39 M CA 0.619 56.070 55.300 0.253 0.000 1.046 39 M CB -0.744 31.936 32.600 0.134 0.000 1.532 39 M HN 0.234 nan 8.290 nan 0.000 0.497 40 N N 0.024 118.939 118.700 0.358 0.000 2.621 40 N HA 0.191 4.932 4.740 0.002 0.000 0.271 40 N C -2.020 173.660 175.510 0.283 0.000 1.181 40 N CA -0.400 52.795 53.050 0.241 0.000 0.805 40 N CB 1.159 39.700 38.487 0.090 0.000 1.351 40 N HN -0.054 nan 8.380 nan 0.000 0.539 41 W N 1.424 122.722 121.300 -0.004 0.000 2.512 41 W HA 0.426 5.087 4.660 0.002 0.000 0.335 41 W C 0.132 176.596 176.519 -0.092 0.000 1.088 41 W CA -0.554 56.764 57.345 -0.046 0.000 1.236 41 W CB 0.928 30.369 29.460 -0.032 0.000 1.307 41 W HN 0.254 nan 8.180 nan 0.000 0.567 42 E N 1.993 122.256 120.200 0.105 0.000 2.063 42 E HA 0.367 4.718 4.350 0.002 0.000 0.265 42 E C -0.810 175.805 176.600 0.026 0.000 0.919 42 E CA -0.312 56.106 56.400 0.031 0.000 0.756 42 E CB 0.486 30.182 29.700 -0.008 0.000 1.120 42 E HN 0.274 nan 8.360 nan 0.000 0.414 43 C N 1.997 121.307 119.300 0.016 0.000 2.407 43 C HA 0.947 5.408 4.460 0.002 0.000 0.366 43 C C 0.134 175.133 174.990 0.015 0.000 1.213 43 C CA -0.629 58.391 59.018 0.003 0.000 2.011 43 C CB 1.062 28.782 27.740 -0.033 0.000 2.306 43 C HN 0.765 nan 8.230 nan 0.000 0.527 44 A N 0.775 123.622 122.820 0.045 0.000 2.517 44 A HA 0.805 5.126 4.320 0.002 0.000 0.297 44 A C -1.378 176.215 177.584 0.015 0.000 1.050 44 A CA -0.276 51.787 52.037 0.044 0.000 0.694 44 A CB 0.602 19.611 19.000 0.015 0.000 1.277 44 A HN 0.744 nan 8.150 nan 0.000 0.400 45 I N 3.817 124.389 120.570 0.004 0.000 2.378 45 I HA 0.426 4.597 4.170 0.002 0.000 0.291 45 I C -2.173 173.842 176.117 -0.170 0.000 0.992 45 I CA -2.130 59.049 61.300 -0.201 0.000 1.154 45 I CB 2.574 40.610 38.000 0.060 0.000 1.315 45 I HN 0.425 nan 8.210 nan 0.000 0.448 46 P HA 0.152 nan 4.420 nan 0.000 0.278 46 P C 0.031 177.377 177.300 0.077 0.000 1.238 46 P CA -0.213 62.791 63.100 -0.161 0.000 0.794 46 P CB 0.886 32.468 31.700 -0.197 0.000 0.955 47 G N 2.753 111.723 108.800 0.284 0.000 2.491 47 G HA2 0.060 4.021 3.960 0.002 0.000 0.238 47 G HA3 0.060 4.021 3.960 0.002 0.000 0.238 47 G C -0.168 174.890 174.900 0.262 0.000 1.277 47 G CA -0.442 44.931 45.100 0.456 0.000 0.851 47 G HN 0.409 nan 8.290 nan 0.000 0.573 48 K N 0.881 121.426 120.400 0.241 0.000 2.298 48 K HA 0.136 4.457 4.320 0.002 0.000 0.280 48 K C 0.297 177.019 176.600 0.204 0.000 1.032 48 K CA -0.336 56.069 56.287 0.197 0.000 0.958 48 K CB 0.722 33.321 32.500 0.165 0.000 0.978 48 K HN 0.574 nan 8.250 nan 0.000 0.472 49 K N 0.712 121.212 120.400 0.168 0.000 2.382 49 K HA 0.234 4.555 4.320 0.002 0.000 0.275 49 K C 0.874 177.553 176.600 0.132 0.000 1.009 49 K CA 0.136 56.509 56.287 0.144 0.000 0.970 49 K CB 0.534 33.107 32.500 0.121 0.000 0.934 49 K HN 0.699 nan 8.250 nan 0.000 0.479 50 G N 0.409 109.282 108.800 0.121 0.000 2.195 50 G HA2 -0.281 3.680 3.960 0.002 0.000 0.246 50 G HA3 -0.281 3.680 3.960 0.002 0.000 0.246 50 G C 0.174 175.152 174.900 0.131 0.000 0.984 50 G CA 0.365 45.530 45.100 0.109 0.000 0.633 50 G HN 1.189 nan 8.290 nan 0.000 0.525 51 T N -2.400 112.259 114.554 0.175 0.000 2.942 51 T HA 0.755 5.106 4.350 0.002 0.000 0.289 51 T C -1.448 173.382 174.700 0.216 0.000 1.044 51 T CA -1.031 61.208 62.100 0.232 0.000 1.023 51 T CB 3.002 72.076 68.868 0.342 0.000 1.123 51 T HN -0.052 nan 8.240 nan 0.000 0.512 52 P HA 0.074 nan 4.420 nan 0.000 0.239 52 P C 0.210 177.468 177.300 -0.071 0.000 1.184 52 P CA 0.360 63.467 63.100 0.011 0.000 0.760 52 P CB -0.221 31.423 31.700 -0.093 0.000 0.884 53 W N 0.643 122.023 121.300 0.133 0.000 3.003 53 W HA 0.175 4.836 4.660 0.002 0.000 0.257 53 W C 0.945 177.608 176.519 0.241 0.000 1.308 53 W CA -0.178 57.301 57.345 0.224 0.000 1.529 53 W CB -0.670 28.911 29.460 0.201 0.000 1.115 53 W HN 0.014 nan 8.180 nan 0.000 0.659 54 E N 0.392 120.781 120.200 0.315 0.000 2.765 54 E HA 0.150 4.501 4.350 0.002 0.000 0.256 54 E C 1.411 178.099 176.600 0.145 0.000 0.935 54 E CA 1.508 58.033 56.400 0.208 0.000 0.954 54 E CB 0.040 29.827 29.700 0.146 0.000 0.908 54 E HN 0.324 nan 8.360 nan 0.000 0.500 55 G N 2.514 111.381 108.800 0.111 0.000 2.234 55 G HA2 -0.224 3.737 3.960 0.002 0.000 0.235 55 G HA3 -0.224 3.737 3.960 0.002 0.000 0.235 55 G C 0.406 175.293 174.900 -0.021 0.000 0.997 55 G CA -0.163 44.965 45.100 0.046 0.000 0.623 55 G HN 0.882 nan 8.290 nan 0.000 0.514 56 G N -0.448 108.319 108.800 -0.055 0.000 2.451 56 G HA2 0.625 4.586 3.960 0.002 0.000 0.303 56 G HA3 0.625 4.586 3.960 0.002 0.000 0.303 56 G C -0.573 173.957 174.900 -0.616 0.000 1.166 56 G CA -0.537 44.331 45.100 -0.386 0.000 0.884 56 G HN 0.772 nan 8.290 nan 0.000 0.514 57 L N 1.532 122.358 121.223 -0.662 0.000 2.345 57 L HA 0.459 4.801 4.340 0.002 0.000 0.274 57 L C -1.191 175.375 176.870 -0.508 0.000 0.999 57 L CA -0.764 53.802 54.840 -0.457 0.000 0.849 57 L CB 0.938 42.878 42.059 -0.198 0.000 1.220 57 L HN 0.380 nan 8.230 nan 0.000 0.422 58 F N 3.551 123.521 119.950 0.033 0.000 2.391 58 F HA 0.375 4.903 4.527 0.002 0.000 0.359 58 F C 0.448 176.294 175.800 0.078 0.000 1.122 58 F CA -0.647 57.359 58.000 0.011 0.000 1.120 58 F CB 0.862 39.884 39.000 0.036 0.000 1.142 58 F HN 0.266 nan 8.300 nan 0.000 0.483 59 K N 5.048 125.529 120.400 0.135 0.000 2.258 59 K HA 0.593 4.914 4.320 0.002 0.000 0.284 59 K C -0.856 175.823 176.600 0.132 0.000 1.051 59 K CA -0.522 55.818 56.287 0.089 0.000 0.923 59 K CB 0.813 33.321 32.500 0.013 0.000 1.046 59 K HN 0.449 nan 8.250 nan 0.000 0.474 60 L N 0.080 121.312 121.223 0.015 0.000 2.465 60 L HA 0.600 4.941 4.340 0.002 0.000 0.257 60 L C -1.042 175.756 176.870 -0.120 0.000 0.988 60 L CA -0.954 53.814 54.840 -0.120 0.000 0.827 60 L CB 1.425 43.209 42.059 -0.457 0.000 1.397 60 L HN 0.545 nan 8.230 nan 0.000 0.410 61 R N 1.636 122.057 120.500 -0.132 0.000 2.404 61 R HA 0.735 5.076 4.340 0.002 0.000 0.291 61 R C -0.853 175.331 176.300 -0.193 0.000 1.025 61 R CA -0.425 55.610 56.100 -0.108 0.000 0.991 61 R CB 1.278 31.529 30.300 -0.083 0.000 1.053 61 R HN 0.905 nan 8.270 nan 0.000 0.479 62 M N 5.417 124.906 119.600 -0.186 0.000 2.125 62 M HA 0.356 4.837 4.480 0.002 0.000 0.321 62 M C -1.656 174.372 176.300 -0.455 0.000 0.983 62 M CA -0.569 54.489 55.300 -0.403 0.000 0.934 62 M CB 1.113 33.437 32.600 -0.460 0.000 1.542 62 M HN 0.434 nan 8.290 nan 0.000 0.424 63 L N 5.527 126.428 121.223 -0.538 0.000 2.305 63 L HA 0.559 4.900 4.340 0.002 0.000 0.284 63 L C -1.259 175.284 176.870 -0.546 0.000 1.013 63 L CA -0.374 54.243 54.840 -0.372 0.000 0.819 63 L CB 1.000 42.932 42.059 -0.211 0.000 1.227 63 L HN 0.537 nan 8.230 nan 0.000 0.417 64 F N 1.735 121.558 119.950 -0.212 0.000 2.422 64 F HA 0.492 5.020 4.527 0.003 0.000 0.333 64 F C 0.555 176.280 175.800 -0.125 0.000 1.095 64 F CA -0.755 57.089 58.000 -0.260 0.000 1.038 64 F CB 1.235 39.989 39.000 -0.409 0.000 1.156 64 F HN 0.305 nan 8.300 nan 0.000 0.483 65 K N 1.518 121.961 120.400 0.072 0.000 2.098 65 K HA 0.123 4.444 4.320 0.002 0.000 0.257 65 K C 0.739 177.410 176.600 0.118 0.000 0.999 65 K CA -0.472 55.852 56.287 0.062 0.000 0.924 65 K CB 0.578 33.089 32.500 0.017 0.000 1.028 65 K HN 0.561 nan 8.250 nan 0.000 0.466 66 D N 1.426 121.874 120.400 0.080 0.000 2.203 66 D HA -0.186 4.455 4.640 0.002 0.000 0.199 66 D C 0.642 176.999 176.300 0.095 0.000 0.997 66 D CA 1.448 55.496 54.000 0.080 0.000 0.863 66 D CB 0.049 40.878 40.800 0.049 0.000 0.928 66 D HN 0.603 nan 8.370 nan 0.000 0.458 67 D N -0.578 119.878 120.400 0.094 0.000 2.336 67 D HA -0.117 4.524 4.640 0.002 0.000 0.228 67 D C 0.459 176.842 176.300 0.139 0.000 1.120 67 D CA -0.503 53.551 54.000 0.091 0.000 0.839 67 D CB -0.997 39.838 40.800 0.057 0.000 0.932 67 D HN 0.202 nan 8.370 nan 0.000 0.509 68 Y N 2.347 122.685 120.300 0.064 0.000 2.480 68 Y HA 0.198 4.748 4.550 0.001 0.000 0.338 68 Y C -1.510 174.455 175.900 0.108 0.000 1.220 68 Y CA -1.640 56.524 58.100 0.107 0.000 1.430 68 Y CB 1.028 39.578 38.460 0.150 0.000 1.311 68 Y HN -0.181 nan 8.280 nan 0.000 0.575 69 P HA -0.025 nan 4.420 nan 0.000 0.255 69 P C 1.050 178.449 177.300 0.166 0.000 1.248 69 P CA 0.924 63.651 63.100 -0.621 0.000 0.807 69 P CB 0.209 31.553 31.700 -0.594 0.000 1.150 70 S N 0.140 115.908 115.700 0.115 0.000 2.419 70 S HA -0.043 4.428 4.470 0.002 0.000 0.233 70 S C 0.995 175.763 174.600 0.281 0.000 1.016 70 S CA 0.806 59.126 58.200 0.200 0.000 0.974 70 S CB -0.673 62.582 63.200 0.093 0.000 0.786 70 S HN 0.351 nan 8.310 nan 0.000 0.492 71 S N 1.420 117.207 115.700 0.145 0.000 2.536 71 S HA 0.727 5.198 4.470 0.002 0.000 0.298 71 S C -3.028 171.253 174.600 -0.531 0.000 1.083 71 S CA -1.772 56.346 58.200 -0.138 0.000 0.995 71 S CB 2.086 65.232 63.200 -0.089 0.000 1.058 71 S HN 0.256 nan 8.310 nan 0.000 0.488 72 P HA 0.389 nan 4.420 nan 0.000 0.276 72 P C -2.676 174.199 177.300 -0.709 0.000 1.252 72 P CA -1.602 60.547 63.100 -1.584 0.000 0.802 72 P CB -0.444 30.405 31.700 -1.418 0.000 1.035 73 P HA 0.155 nan 4.420 nan 0.000 0.272 73 P C -0.429 176.526 177.300 -0.576 0.000 1.230 73 P CA -0.130 62.480 63.100 -0.816 0.000 0.788 73 P CB 0.659 31.561 31.700 -1.328 0.000 0.949 74 K N 1.405 121.510 120.400 -0.491 0.000 2.258 74 K HA 0.332 4.653 4.320 0.002 0.000 0.284 74 K C -1.236 175.145 176.600 -0.364 0.000 1.051 74 K CA -0.491 55.587 56.287 -0.349 0.000 0.923 74 K CB 0.136 32.476 32.500 -0.265 0.000 1.046 74 K HN 0.441 nan 8.250 nan 0.000 0.474 75 C N 4.809 123.923 119.300 -0.309 0.000 2.298 75 C HA 0.456 4.917 4.460 0.002 0.000 0.323 75 C C -0.538 174.275 174.990 -0.295 0.000 1.284 75 C CA -0.955 57.861 59.018 -0.337 0.000 1.577 75 C CB 0.163 27.681 27.740 -0.371 0.000 2.249 75 C HN 0.728 nan 8.230 nan 0.000 0.497 76 K N 2.608 122.840 120.400 -0.281 0.000 2.450 76 K HA 0.439 4.760 4.320 0.002 0.000 0.257 76 K C -0.991 175.502 176.600 -0.179 0.000 0.953 76 K CA -0.348 55.837 56.287 -0.170 0.000 0.844 76 K CB 1.419 33.863 32.500 -0.094 0.000 1.103 76 K HN 0.519 nan 8.250 nan 0.000 0.429 77 F N 1.916 121.837 119.950 -0.049 0.000 2.518 77 F HA 0.049 4.577 4.527 0.002 0.000 0.359 77 F C 0.785 176.558 175.800 -0.046 0.000 1.118 77 F CA 0.469 58.438 58.000 -0.053 0.000 1.287 77 F CB 0.593 39.562 39.000 -0.052 0.000 1.132 77 F HN 0.358 nan 8.300 nan 0.000 0.587 78 E N 4.599 124.881 120.200 0.138 0.000 2.316 78 E HA 0.259 4.610 4.350 0.002 0.000 0.254 78 E C -2.345 174.264 176.600 0.015 0.000 0.902 78 E CA -1.924 54.514 56.400 0.063 0.000 0.801 78 E CB 1.603 31.323 29.700 0.033 0.000 1.270 78 E HN 0.281 nan 8.360 nan 0.000 0.414 79 P HA 0.239 nan 4.420 nan 0.000 0.275 79 P C -2.644 174.701 177.300 0.075 0.000 1.266 79 P CA -1.648 61.495 63.100 0.070 0.000 0.793 79 P CB -0.168 31.620 31.700 0.147 0.000 1.074 80 P HA 0.103 nan 4.420 nan 0.000 0.266 80 P C -0.183 177.172 177.300 0.092 0.000 1.195 80 P CA 0.464 63.642 63.100 0.130 0.000 0.768 80 P CB 0.262 32.041 31.700 0.132 0.000 0.838 81 L N 3.576 124.804 121.223 0.008 0.000 2.305 81 L HA 0.300 4.641 4.340 0.002 0.000 0.281 81 L C 0.515 177.459 176.870 0.123 0.000 1.085 81 L CA -0.821 53.988 54.840 -0.052 0.000 0.813 81 L CB 0.247 42.031 42.059 -0.460 0.000 1.157 81 L HN 0.349 nan 8.230 nan 0.000 0.436 82 F N 5.386 125.372 119.950 0.061 0.000 2.487 82 F HA 0.200 4.728 4.527 0.002 0.000 0.364 82 F C -0.085 175.828 175.800 0.189 0.000 1.126 82 F CA 0.356 58.410 58.000 0.090 0.000 1.135 82 F CB -0.255 38.763 39.000 0.031 0.000 1.127 82 F HN 0.396 nan 8.300 nan 0.000 0.559 83 H N 7.294 126.230 119.070 -0.222 0.000 3.121 83 H HA 0.206 4.763 4.556 0.002 0.000 0.337 83 H C -2.667 172.555 175.328 -0.176 0.000 1.198 83 H CA -1.410 54.594 56.048 -0.073 0.000 1.274 83 H CB 2.356 32.136 29.762 0.030 0.000 1.954 83 H HN 0.219 nan 8.280 nan 0.000 0.531 84 P HA 0.019 nan 4.420 nan 0.000 0.228 84 P C -0.028 177.236 177.300 -0.059 0.000 1.151 84 P CA 1.189 64.166 63.100 -0.205 0.000 0.770 84 P CB 0.180 31.643 31.700 -0.395 0.000 0.786 85 N N -1.654 117.150 118.700 0.172 0.000 2.235 85 N HA 0.157 4.898 4.740 0.002 0.000 0.231 85 N C -0.961 174.511 175.510 -0.064 0.000 1.177 85 N CA -0.183 52.885 53.050 0.030 0.000 0.874 85 N CB 0.869 39.414 38.487 0.097 0.000 1.097 85 N HN -0.132 nan 8.380 nan 0.000 0.518 86 V N 1.567 121.464 119.914 -0.028 0.000 2.448 86 V HA 0.318 4.439 4.120 0.002 0.000 0.295 86 V C -0.494 175.577 176.094 -0.039 0.000 1.025 86 V CA -0.830 61.472 62.300 0.003 0.000 0.859 86 V CB 0.726 32.604 31.823 0.092 0.000 0.988 86 V HN 0.126 nan 8.190 nan 0.000 0.431 87 Y N 5.425 125.754 120.300 0.048 0.000 2.357 87 Y HA 0.204 4.755 4.550 0.002 0.000 0.340 87 Y C -1.179 174.746 175.900 0.043 0.000 1.260 87 Y CA -1.482 56.636 58.100 0.029 0.000 1.425 87 Y CB 0.265 38.731 38.460 0.010 0.000 1.326 87 Y HN 0.471 nan 8.280 nan 0.000 0.580 88 P HA -0.153 nan 4.420 nan 0.000 0.228 88 P C 1.083 178.458 177.300 0.126 0.000 1.151 88 P CA 1.713 64.895 63.100 0.137 0.000 0.770 88 P CB 0.037 31.803 31.700 0.109 0.000 0.786 89 S N -1.978 113.801 115.700 0.132 0.000 2.496 89 S HA 0.219 4.690 4.470 0.002 0.000 0.224 89 S C 1.756 176.416 174.600 0.100 0.000 0.996 89 S CA 0.855 59.105 58.200 0.084 0.000 0.927 89 S CB -0.953 62.266 63.200 0.032 0.000 0.774 89 S HN 0.272 nan 8.310 nan 0.000 0.524 90 G N 0.189 109.084 108.800 0.158 0.000 2.238 90 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 90 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 90 G C 0.205 175.222 174.900 0.194 0.000 0.996 90 G CA -0.030 45.185 45.100 0.191 0.000 0.632 90 G HN 0.608 nan 8.290 nan 0.000 0.503 91 T N 1.814 116.461 114.554 0.155 0.000 2.928 91 T HA 0.425 4.776 4.350 0.002 0.000 0.305 91 T C 0.792 175.621 174.700 0.215 0.000 1.035 91 T CA 0.268 62.434 62.100 0.110 0.000 1.145 91 T CB 1.968 70.854 68.868 0.031 0.000 0.963 91 T HN 0.524 nan 8.240 nan 0.000 0.545 92 V N 2.748 122.697 119.914 0.059 0.000 2.583 92 V HA 0.210 4.331 4.120 0.002 0.000 0.287 92 V C 0.626 176.774 176.094 0.091 0.000 1.051 92 V CA -0.802 61.525 62.300 0.046 0.000 1.010 92 V CB 1.203 32.973 31.823 -0.089 0.000 0.988 92 V HN 1.088 nan 8.190 nan 0.000 0.478 93 C N 7.873 127.196 119.300 0.039 0.000 2.239 93 C HA 0.805 5.266 4.460 0.002 0.000 0.323 93 C C -0.759 174.231 174.990 0.000 0.000 1.205 93 C CA -0.417 58.628 59.018 0.045 0.000 1.584 93 C CB -0.740 26.918 27.740 -0.137 0.000 2.201 93 C HN 0.794 nan 8.230 nan 0.000 0.475 94 L N 5.909 127.143 121.223 0.018 0.000 2.526 94 L HA 0.451 4.792 4.340 0.002 0.000 0.263 94 L C 1.060 177.951 176.870 0.034 0.000 0.943 94 L CA 0.366 55.213 54.840 0.012 0.000 0.859 94 L CB 2.019 44.077 42.059 -0.001 0.000 1.313 94 L HN 0.772 nan 8.230 nan 0.000 0.406 95 S N 4.278 120.002 115.700 0.040 0.000 2.368 95 S HA -0.163 4.308 4.470 0.002 0.000 0.224 95 S C 1.799 176.455 174.600 0.093 0.000 1.029 95 S CA 1.283 59.517 58.200 0.057 0.000 0.988 95 S CB -0.864 62.363 63.200 0.046 0.000 0.838 95 S HN 0.763 nan 8.310 nan 0.000 0.462 96 I N -1.224 119.406 120.570 0.099 0.000 3.055 96 I HA 0.018 4.189 4.170 0.002 0.000 0.277 96 I C 1.457 177.739 176.117 0.275 0.000 1.306 96 I CA 0.984 62.386 61.300 0.170 0.000 1.426 96 I CB -0.311 37.771 38.000 0.137 0.000 1.081 96 I HN 0.186 nan 8.210 nan 0.000 0.502 97 L N 0.964 122.275 121.223 0.148 0.000 2.808 97 L HA 0.385 4.726 4.340 0.002 0.000 0.246 97 L C 0.328 177.192 176.870 -0.009 0.000 1.153 97 L CA 0.234 55.106 54.840 0.053 0.000 0.956 97 L CB -0.356 41.692 42.059 -0.019 0.000 1.270 97 L HN 0.277 nan 8.230 nan 0.000 0.528 98 E N -0.264 119.975 120.200 0.065 0.000 2.158 98 E HA 0.149 4.500 4.350 0.002 0.000 0.271 98 E C 0.191 176.845 176.600 0.090 0.000 0.911 98 E CA -0.435 55.984 56.400 0.032 0.000 0.767 98 E CB 1.585 31.309 29.700 0.039 0.000 1.120 98 E HN 0.037 nan 8.360 nan 0.000 0.405 99 E N 1.831 122.051 120.200 0.034 0.000 2.114 99 E HA -0.219 4.132 4.350 0.002 0.000 0.199 99 E C 0.073 176.747 176.600 0.124 0.000 1.008 99 E CA 1.831 58.289 56.400 0.097 0.000 0.810 99 E CB 0.177 29.892 29.700 0.024 0.000 0.739 99 E HN 0.486 nan 8.360 nan 0.000 0.456 100 D N -0.854 119.590 120.400 0.074 0.000 2.340 100 D HA 0.098 4.739 4.640 0.002 0.000 0.217 100 D C 0.808 177.142 176.300 0.058 0.000 1.081 100 D CA 0.199 54.234 54.000 0.059 0.000 0.842 100 D CB 0.442 41.263 40.800 0.035 0.000 0.934 100 D HN 0.023 nan 8.370 nan 0.000 0.511 101 K N -0.069 120.377 120.400 0.077 0.000 4.485 101 K HA 0.211 4.532 4.320 0.002 0.000 0.264 101 K C -0.070 176.580 176.600 0.084 0.000 1.023 101 K CA -0.350 55.978 56.287 0.068 0.000 1.902 101 K CB 0.223 32.760 32.500 0.061 0.000 3.087 101 K HN -0.232 nan 8.250 nan 0.000 0.774 102 D N 0.279 120.737 120.400 0.097 0.000 2.340 102 D HA 0.004 4.645 4.640 0.002 0.000 0.217 102 D C -0.455 175.915 176.300 0.116 0.000 1.081 102 D CA -0.197 53.850 54.000 0.078 0.000 0.842 102 D CB 0.132 40.963 40.800 0.053 0.000 0.934 102 D HN 0.261 nan 8.370 nan 0.000 0.511 103 W N 2.420 123.719 121.300 -0.002 0.000 2.223 103 W HA 0.171 4.832 4.660 0.001 0.000 0.334 103 W C -0.533 175.984 176.519 -0.004 0.000 1.334 103 W CA 0.004 57.350 57.345 0.001 0.000 1.246 103 W CB 0.446 29.910 29.460 0.006 0.000 1.184 103 W HN -0.173 nan 8.180 nan 0.000 0.563 104 R N 6.603 126.536 120.500 -0.944 0.000 2.575 104 R HA 0.190 4.531 4.340 0.002 0.000 0.293 104 R C -1.414 174.020 176.300 -1.443 0.000 0.983 104 R CA -1.649 53.921 56.100 -0.884 0.000 0.887 104 R CB 2.085 32.107 30.300 -0.463 0.000 1.184 104 R HN 0.244 nan 8.270 nan 0.000 0.445 105 P HA -0.206 nan 4.420 nan 0.000 0.222 105 P C 0.619 177.639 177.300 -0.467 0.000 1.142 105 P CA 1.129 63.899 63.100 -0.550 0.000 0.788 105 P CB 0.259 31.838 31.700 -0.200 0.000 0.767 106 A N -0.961 121.599 122.820 -0.434 0.000 2.238 106 A HA 0.084 4.405 4.320 0.002 0.000 0.208 106 A C 1.230 178.661 177.584 -0.255 0.000 1.177 106 A CA -0.068 51.807 52.037 -0.270 0.000 0.804 106 A CB -0.818 18.065 19.000 -0.196 0.000 0.823 106 A HN 0.139 nan 8.150 nan 0.000 0.482 107 I N 0.526 120.842 120.570 -0.422 0.000 2.575 107 I HA 0.120 4.291 4.170 0.002 0.000 0.285 107 I C 0.300 176.399 176.117 -0.030 0.000 1.085 107 I CA 0.168 61.307 61.300 -0.269 0.000 1.403 107 I CB 1.387 39.143 38.000 -0.408 0.000 1.409 107 I HN -0.007 nan 8.210 nan 0.000 0.557 108 T N 5.951 120.538 114.554 0.055 0.000 2.918 108 T HA 0.402 4.753 4.350 0.002 0.000 0.286 108 T C 1.442 176.226 174.700 0.140 0.000 1.026 108 T CA -0.512 61.654 62.100 0.111 0.000 1.031 108 T CB 1.559 70.469 68.868 0.069 0.000 1.046 108 T HN 0.381 nan 8.240 nan 0.000 0.479 109 I N 1.752 122.389 120.570 0.112 0.000 2.194 109 I HA -0.209 3.962 4.170 0.002 0.000 0.246 109 I C 2.561 178.719 176.117 0.068 0.000 1.093 109 I CA 1.527 62.831 61.300 0.008 0.000 1.355 109 I CB -0.143 37.723 38.000 -0.223 0.000 1.046 109 I HN 0.660 nan 8.210 nan 0.000 0.413 110 K N 0.794 121.313 120.400 0.198 0.000 2.097 110 K HA -0.207 4.114 4.320 0.002 0.000 0.205 110 K C 2.102 178.766 176.600 0.106 0.000 1.050 110 K CA 1.291 57.741 56.287 0.272 0.000 0.938 110 K CB 0.030 32.702 32.500 0.286 0.000 0.718 110 K HN 0.376 nan 8.250 nan 0.000 0.442 111 Q N 0.318 120.167 119.800 0.082 0.000 2.119 111 Q HA -0.129 4.212 4.340 0.002 0.000 0.201 111 Q C 2.128 178.169 176.000 0.069 0.000 0.972 111 Q CA 1.486 57.322 55.803 0.054 0.000 0.847 111 Q CB -0.112 28.649 28.738 0.038 0.000 0.903 111 Q HN 0.352 nan 8.270 nan 0.000 0.433 112 I N 0.283 120.907 120.570 0.090 0.000 2.090 112 I HA -0.296 3.875 4.170 0.002 0.000 0.236 112 I C 1.964 178.119 176.117 0.062 0.000 1.064 112 I CA 0.845 62.191 61.300 0.076 0.000 1.324 112 I CB -0.301 37.733 38.000 0.056 0.000 1.044 112 I HN 0.187 nan 8.210 nan 0.000 0.399 113 L N 0.247 121.518 121.223 0.081 0.000 2.013 113 L HA -0.236 4.105 4.340 0.002 0.000 0.212 113 L C 2.412 179.436 176.870 0.256 0.000 1.073 113 L CA 1.897 56.848 54.840 0.185 0.000 0.753 113 L CB -1.101 41.125 42.059 0.280 0.000 0.890 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 L N -1.373 119.922 121.223 0.121 0.000 2.046 114 L HA -0.138 4.203 4.340 0.002 0.000 0.208 114 L C 2.501 179.440 176.870 0.115 0.000 1.077 114 L CA 1.270 56.177 54.840 0.111 0.000 0.747 114 L CB -1.077 40.981 42.059 -0.001 0.000 0.896 114 L HN 0.395 nan 8.230 nan 0.000 0.432 115 G N 0.303 109.149 108.800 0.076 0.000 2.421 115 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 115 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 115 G C 1.579 176.500 174.900 0.036 0.000 1.171 115 G CA 0.708 45.838 45.100 0.051 0.000 0.775 115 G HN 0.285 nan 8.290 nan 0.000 0.543 116 I N 0.311 120.906 120.570 0.041 0.000 2.264 116 I HA -0.252 3.919 4.170 0.002 0.000 0.248 116 I C 2.871 178.988 176.117 0.001 0.000 1.111 116 I CA 1.461 62.763 61.300 0.004 0.000 1.382 116 I CB -0.230 37.757 38.000 -0.022 0.000 1.060 116 I HN 0.273 nan 8.210 nan 0.000 0.418 117 Q N 0.763 120.618 119.800 0.090 0.000 2.084 117 Q HA -0.277 4.064 4.340 0.002 0.000 0.202 117 Q C 2.066 178.055 176.000 -0.019 0.000 0.978 117 Q CA 1.716 57.561 55.803 0.071 0.000 0.844 117 Q CB 0.075 28.978 28.738 0.275 0.000 0.898 117 Q HN 0.344 nan 8.270 nan 0.000 0.426 118 E N 0.406 120.617 120.200 0.019 0.000 2.150 118 E HA -0.133 4.218 4.350 0.002 0.000 0.193 118 E C 1.788 178.363 176.600 -0.041 0.000 0.985 118 E CA 0.548 56.950 56.400 0.003 0.000 0.814 118 E CB -0.243 29.474 29.700 0.029 0.000 0.752 118 E HN 0.331 nan 8.360 nan 0.000 0.466 119 L N 0.240 121.421 121.223 -0.070 0.000 2.141 119 L HA -0.121 4.220 4.340 0.002 0.000 0.209 119 L C 1.806 178.610 176.870 -0.110 0.000 1.094 119 L CA 1.079 55.874 54.840 -0.075 0.000 0.763 119 L CB -0.471 41.528 42.059 -0.099 0.000 0.908 119 L HN 0.276 nan 8.230 nan 0.000 0.437 120 L N 0.179 121.170 121.223 -0.387 0.000 1.951 120 L HA -0.354 3.987 4.340 0.002 0.000 0.222 120 L C 2.301 178.841 176.870 -0.551 0.000 1.078 120 L CA 2.390 56.700 54.840 -0.882 0.000 0.778 120 L CB -0.878 40.312 42.059 -1.449 0.000 0.893 120 L HN 0.438 nan 8.230 nan 0.000 0.436 121 N N -0.453 118.030 118.700 -0.362 0.000 2.467 121 N HA -0.071 4.670 4.740 0.002 0.000 0.184 121 N C 0.084 175.677 175.510 0.140 0.000 1.106 121 N CA 0.200 53.309 53.050 0.098 0.000 0.892 121 N CB 0.430 39.029 38.487 0.187 0.000 0.969 121 N HN 0.361 nan 8.380 nan 0.000 0.454 122 E N 1.454 121.691 120.200 0.061 0.000 3.406 122 E HA 0.252 4.603 4.350 0.002 0.000 0.210 122 E C -2.507 174.101 176.600 0.014 0.000 1.167 122 E CA -1.954 54.477 56.400 0.051 0.000 1.132 122 E CB 1.187 30.911 29.700 0.039 0.000 1.309 122 E HN 0.266 nan 8.360 nan 0.000 0.424 123 P HA -0.032 nan 4.420 nan 0.000 0.268 123 P C -0.513 176.693 177.300 -0.157 0.000 1.205 123 P CA -0.190 62.798 63.100 -0.187 0.000 0.771 123 P CB 0.568 31.874 31.700 -0.656 0.000 0.858 124 N N 3.054 121.702 118.700 -0.088 0.000 2.414 124 N HA 0.080 4.821 4.740 0.002 0.000 0.256 124 N C 0.539 176.001 175.510 -0.079 0.000 1.029 124 N CA -0.127 52.886 53.050 -0.062 0.000 0.948 124 N CB -0.132 38.342 38.487 -0.022 0.000 1.102 124 N HN 0.278 nan 8.380 nan 0.000 0.496 125 I N 2.422 122.953 120.570 -0.066 0.000 3.603 125 I HA 0.034 4.205 4.170 0.002 0.000 0.297 125 I C 0.789 176.960 176.117 0.090 0.000 1.269 125 I CA 0.572 61.857 61.300 -0.024 0.000 1.361 125 I CB 0.063 38.041 38.000 -0.037 0.000 1.063 125 I HN 0.614 nan 8.210 nan 0.000 0.448 126 Q N 0.808 120.635 119.800 0.045 0.000 2.451 126 Q HA 0.006 4.347 4.340 0.002 0.000 0.206 126 Q C -0.084 175.929 176.000 0.021 0.000 0.947 126 Q CA 0.534 56.364 55.803 0.045 0.000 0.937 126 Q CB 0.172 28.925 28.738 0.026 0.000 1.025 126 Q HN 0.624 nan 8.270 nan 0.000 0.511 127 D N -0.036 120.368 120.400 0.006 0.000 2.364 127 D HA 0.187 4.829 4.640 0.002 0.000 0.251 127 D C -2.781 173.480 176.300 -0.065 0.000 1.282 127 D CA -1.672 52.309 54.000 -0.032 0.000 0.927 127 D CB 1.698 42.482 40.800 -0.027 0.000 1.267 127 D HN -0.149 nan 8.370 nan 0.000 0.531 128 P HA 0.231 nan 4.420 nan 0.000 0.271 128 P C 0.113 177.280 177.300 -0.221 0.000 1.216 128 P CA -0.277 62.745 63.100 -0.131 0.000 0.771 128 P CB 1.911 33.396 31.700 -0.359 0.000 0.864 129 A N 3.082 125.728 122.820 -0.289 0.000 2.324 129 A HA 0.119 4.440 4.320 0.002 0.000 0.220 129 A C 0.731 178.155 177.584 -0.266 0.000 1.209 129 A CA 0.278 52.003 52.037 -0.520 0.000 0.918 129 A CB -0.021 18.235 19.000 -1.240 0.000 0.959 129 A HN 0.690 nan 8.150 nan 0.000 0.507 130 Q N -2.173 117.538 119.800 -0.148 0.000 2.289 130 Q HA 0.767 5.108 4.340 0.002 0.000 0.270 130 Q C 0.283 176.269 176.000 -0.025 0.000 1.038 130 Q CA -0.277 55.494 55.803 -0.053 0.000 0.812 130 Q CB 1.860 30.578 28.738 -0.033 0.000 1.300 130 Q HN 0.089 nan 8.270 nan 0.000 0.427 131 A N 2.380 125.199 122.820 -0.002 0.000 1.883 131 A HA -0.287 4.034 4.320 0.002 0.000 0.217 131 A C 1.909 179.544 177.584 0.085 0.000 1.186 131 A CA 2.066 54.120 52.037 0.028 0.000 0.624 131 A CB -0.649 18.369 19.000 0.029 0.000 0.822 131 A HN 1.000 nan 8.150 nan 0.000 0.444 132 E N -0.394 119.845 120.200 0.067 0.000 2.031 132 E HA -0.127 4.224 4.350 0.002 0.000 0.193 132 E C 2.115 178.756 176.600 0.068 0.000 0.994 132 E CA 1.200 57.663 56.400 0.106 0.000 0.800 132 E CB -0.267 29.525 29.700 0.153 0.000 0.752 132 E HN 0.528 nan 8.360 nan 0.000 0.447 133 A N -0.071 122.648 122.820 -0.168 0.000 1.930 133 A HA -0.131 4.190 4.320 0.002 0.000 0.215 133 A C 1.993 179.515 177.584 -0.103 0.000 1.176 133 A CA 1.116 52.865 52.037 -0.480 0.000 0.632 133 A CB -0.824 17.545 19.000 -1.051 0.000 0.819 133 A HN 0.577 nan 8.150 nan 0.000 0.445 134 Y N 1.345 121.555 120.300 -0.150 0.000 2.070 134 Y HA -0.259 4.292 4.550 0.002 0.000 0.280 134 Y C 2.643 178.549 175.900 0.009 0.000 1.148 134 Y CA 2.679 60.725 58.100 -0.089 0.000 1.125 134 Y CB -0.710 37.694 38.460 -0.093 0.000 0.975 134 Y HN 0.303 nan 8.280 nan 0.000 0.492 135 T N 1.309 116.019 114.554 0.260 0.000 2.699 135 T HA -0.244 4.107 4.350 0.002 0.000 0.268 135 T C 1.880 176.621 174.700 0.069 0.000 1.036 135 T CA 2.191 64.395 62.100 0.175 0.000 1.147 135 T CB -0.484 68.493 68.868 0.181 0.000 0.862 135 T HN 0.407 nan 8.240 nan 0.000 0.446 136 I N -0.624 120.024 120.570 0.130 0.000 2.406 136 I HA -0.073 4.098 4.170 0.002 0.000 0.249 136 I C 2.207 178.384 176.117 0.100 0.000 1.122 136 I CA 0.979 62.385 61.300 0.178 0.000 1.431 136 I CB -0.336 37.887 38.000 0.372 0.000 1.087 136 I HN 0.192 nan 8.210 nan 0.000 0.424 137 Y N 1.358 121.571 120.300 -0.145 0.000 2.097 137 Y HA -0.347 4.204 4.550 0.002 0.000 0.282 137 Y C 2.757 178.442 175.900 -0.359 0.000 1.152 137 Y CA 1.828 59.652 58.100 -0.460 0.000 1.136 137 Y CB -0.444 37.546 38.460 -0.782 0.000 0.975 137 Y HN 0.190 nan 8.280 nan 0.000 0.498 138 C N 1.003 120.125 119.300 -0.297 0.000 2.432 138 C HA -0.215 4.246 4.460 0.002 0.000 0.277 138 C C 2.752 177.618 174.990 -0.206 0.000 1.249 138 C CA 1.486 60.322 59.018 -0.303 0.000 1.725 138 C CB -1.443 26.099 27.740 -0.329 0.000 2.028 138 C HN 0.762 nan 8.230 nan 0.000 0.477 139 Q N 0.556 120.281 119.800 -0.124 0.000 2.163 139 Q HA -0.029 4.312 4.340 0.002 0.000 0.198 139 Q C 0.401 176.363 176.000 -0.064 0.000 0.954 139 Q CA 1.356 57.119 55.803 -0.066 0.000 0.851 139 Q CB -0.093 28.637 28.738 -0.014 0.000 0.928 139 Q HN 0.589 nan 8.270 nan 0.000 0.459 140 N N 0.004 118.669 118.700 -0.059 0.000 2.621 140 N HA 0.146 4.887 4.740 0.002 0.000 0.271 140 N C -0.286 175.208 175.510 -0.027 0.000 1.181 140 N CA -0.306 52.724 53.050 -0.034 0.000 0.805 140 N CB 1.119 39.609 38.487 0.006 0.000 1.351 140 N HN 0.121 nan 8.380 nan 0.000 0.539 141 R N 1.298 121.747 120.500 -0.085 0.000 2.193 141 R HA 0.071 4.412 4.340 0.002 0.000 0.213 141 R C 1.331 177.652 176.300 0.036 0.000 1.055 141 R CA 0.485 56.538 56.100 -0.079 0.000 0.995 141 R CB -0.191 29.984 30.300 -0.209 0.000 0.893 141 R HN 0.293 nan 8.270 nan 0.000 0.459 142 V N 1.597 121.516 119.914 0.008 0.000 2.307 142 V HA -0.191 3.930 4.120 0.002 0.000 0.245 142 V C 2.498 178.601 176.094 0.015 0.000 1.045 142 V CA 1.629 63.934 62.300 0.009 0.000 1.024 142 V CB -0.335 31.483 31.823 -0.009 0.000 0.651 142 V HN 0.209 nan 8.190 nan 0.000 0.449 143 E N -0.588 119.627 120.200 0.026 0.000 2.058 143 E HA -0.260 4.091 4.350 0.002 0.000 0.194 143 E C 2.087 178.712 176.600 0.043 0.000 0.997 143 E CA 1.901 58.314 56.400 0.020 0.000 0.801 143 E CB -0.362 29.361 29.700 0.038 0.000 0.746 143 E HN 0.730 nan 8.360 nan 0.000 0.450 144 Y N 1.873 122.188 120.300 0.024 0.000 2.053 144 Y HA -0.255 4.296 4.550 0.002 0.000 0.277 144 Y C 2.426 178.350 175.900 0.041 0.000 1.159 144 Y CA 2.423 60.593 58.100 0.117 0.000 1.125 144 Y CB -0.322 38.231 38.460 0.156 0.000 0.969 144 Y HN 0.071 nan 8.280 nan 0.000 0.492 145 E N 0.400 120.646 120.200 0.077 0.000 2.049 145 E HA -0.355 3.996 4.350 0.002 0.000 0.198 145 E C 2.340 178.830 176.600 -0.183 0.000 1.007 145 E CA 1.921 58.282 56.400 -0.064 0.000 0.809 145 E CB -0.304 29.417 29.700 0.035 0.000 0.749 145 E HN 0.517 nan 8.360 nan 0.000 0.450 146 K N 0.504 120.825 120.400 -0.132 0.000 2.034 146 K HA -0.210 4.111 4.320 0.002 0.000 0.214 146 K C 2.242 178.683 176.600 -0.266 0.000 1.051 146 K CA 1.799 57.989 56.287 -0.163 0.000 0.931 146 K CB -0.115 32.317 32.500 -0.115 0.000 0.715 146 K HN 0.004 nan 8.250 nan 0.000 0.446 147 R N 0.062 120.347 120.500 -0.359 0.000 2.189 147 R HA -0.057 4.284 4.340 0.002 0.000 0.223 147 R C 2.175 178.090 176.300 -0.642 0.000 1.092 147 R CA 1.019 56.781 56.100 -0.563 0.000 0.989 147 R CB -0.001 29.788 30.300 -0.851 0.000 0.876 147 R HN 0.133 nan 8.270 nan 0.000 0.457 148 V N 0.740 120.281 119.914 -0.622 0.000 2.407 148 V HA -0.173 3.948 4.120 0.002 0.000 0.245 148 V C 2.329 178.104 176.094 -0.531 0.000 1.041 148 V CA 1.365 63.232 62.300 -0.721 0.000 1.040 148 V CB -0.352 30.898 31.823 -0.954 0.000 0.671 148 V HN 0.262 nan 8.190 nan 0.000 0.455 149 R N 0.706 120.987 120.500 -0.365 0.000 2.096 149 R HA -0.184 4.157 4.340 0.002 0.000 0.240 149 R C 2.407 178.589 176.300 -0.198 0.000 1.139 149 R CA 1.708 57.671 56.100 -0.229 0.000 0.952 149 R CB -1.051 29.154 30.300 -0.158 0.000 0.854 149 R HN 0.528 nan 8.270 nan 0.000 0.436 150 A N 1.240 123.923 122.820 -0.228 0.000 1.908 150 A HA -0.249 4.072 4.320 0.002 0.000 0.218 150 A C 2.220 179.691 177.584 -0.189 0.000 1.181 150 A CA 1.603 53.519 52.037 -0.201 0.000 0.627 150 A CB -0.575 18.291 19.000 -0.222 0.000 0.818 150 A HN 0.415 nan 8.150 nan 0.000 0.445 151 Q N -0.699 118.984 119.800 -0.195 0.000 2.096 151 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 151 Q C 2.206 178.274 176.000 0.113 0.000 0.982 151 Q CA 1.645 57.421 55.803 -0.045 0.000 0.850 151 Q CB -0.345 28.381 28.738 -0.021 0.000 0.901 151 Q HN 0.630 nan 8.270 nan 0.000 0.422 152 A N 0.870 123.739 122.820 0.082 0.000 1.933 152 A HA -0.178 4.143 4.320 0.002 0.000 0.218 152 A C 1.978 179.561 177.584 -0.001 0.000 1.175 152 A CA 1.355 53.487 52.037 0.157 0.000 0.628 152 A CB -0.332 18.749 19.000 0.135 0.000 0.814 152 A HN 0.219 nan 8.150 nan 0.000 0.444 153 K N -0.270 120.087 120.400 -0.073 0.000 2.025 153 K HA -0.143 4.178 4.320 0.002 0.000 0.207 153 K C 2.116 178.612 176.600 -0.174 0.000 1.049 153 K CA 1.529 57.753 56.287 -0.105 0.000 0.933 153 K CB -0.241 32.193 32.500 -0.111 0.000 0.714 153 K HN 0.549 nan 8.250 nan 0.000 0.438 154 K N 0.039 120.265 120.400 -0.289 0.000 2.211 154 K HA -0.121 4.200 4.320 0.002 0.000 0.204 154 K C 0.767 176.941 176.600 -0.710 0.000 1.047 154 K CA 1.236 57.190 56.287 -0.556 0.000 0.935 154 K CB 0.054 32.077 32.500 -0.795 0.000 0.728 154 K HN -0.015 nan 8.250 nan 0.000 0.452 155 F N 0.581 120.492 119.950 -0.066 0.000 2.708 155 F HA 0.377 4.905 4.527 0.002 0.000 0.300 155 F C 0.392 176.070 175.800 -0.204 0.000 1.118 155 F CA -0.791 57.130 58.000 -0.132 0.000 1.307 155 F CB -0.054 38.854 39.000 -0.153 0.000 0.986 155 F HN -0.089 nan 8.300 nan 0.000 0.522 156 A N 1.096 123.889 122.820 -0.045 0.000 2.555 156 A HA 0.235 4.556 4.320 0.002 0.000 0.233 156 A C -1.931 175.632 177.584 -0.034 0.000 1.060 156 A CA -0.856 51.148 52.037 -0.056 0.000 0.759 156 A CB -0.543 18.428 19.000 -0.048 0.000 0.995 156 A HN 0.076 nan 8.150 nan 0.000 0.506 157 P HA 0.118 nan 4.420 nan 0.000 0.263 157 P C 0.017 177.314 177.300 -0.006 0.000 1.168 157 P CA 0.713 63.799 63.100 -0.023 0.000 0.759 157 P CB 0.569 32.258 31.700 -0.019 0.000 0.782 158 S N 0.000 115.702 115.700 0.003 0.000 2.498 158 S HA 0.000 4.471 4.470 0.002 0.000 0.327 158 S CA 0.000 58.206 58.200 0.009 0.000 1.107 158 S CB 0.000 63.210 63.200 0.017 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517