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 1to4_1_D DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.905 174.900 0.009 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -2 S N 0.327 116.033 115.700 0.010 0.000 2.558 -2 S HA 0.251 4.721 4.470 0.000 0.000 0.288 -2 S C 0.727 175.336 174.600 0.014 0.000 1.318 -2 S CA -0.317 57.889 58.200 0.011 0.000 1.056 -2 S CB -0.240 62.967 63.200 0.012 0.000 0.853 -2 S HN 0.498 nan 8.310 nan 0.000 0.505 2 K N 0.854 121.303 120.400 0.081 0.000 2.502 2 K HA 0.876 5.196 4.320 0.000 0.000 0.257 2 K C -1.282 175.390 176.600 0.120 0.000 0.938 2 K CA -0.447 55.910 56.287 0.116 0.000 0.819 2 K CB 3.270 35.828 32.500 0.095 0.000 1.333 2 K HN 0.109 nan 8.250 nan 0.000 0.434 3 A N 1.024 123.967 122.820 0.204 0.000 2.569 3 A HA 0.863 5.183 4.320 0.000 0.000 0.290 3 A C -1.712 176.088 177.584 0.361 0.000 1.136 3 A CA -0.738 51.429 52.037 0.215 0.000 0.710 3 A CB 2.097 21.147 19.000 0.084 0.000 1.303 3 A HN 0.401 nan 8.150 nan 0.000 0.413 4 V N -0.854 119.238 119.914 0.296 0.000 3.120 4 V HA 0.695 4.815 4.120 0.000 0.000 0.303 4 V C -1.601 174.638 176.094 0.241 0.000 1.238 4 V CA -0.251 62.203 62.300 0.257 0.000 1.008 4 V CB 1.820 33.717 31.823 0.124 0.000 1.064 4 V HN 1.821 nan 8.190 nan 0.000 0.434 5 C N 5.511 124.934 119.300 0.205 0.000 2.505 5 C HA 0.738 5.198 4.460 0.000 0.000 0.342 5 C C -0.857 174.179 174.990 0.077 0.000 1.121 5 C CA -0.344 58.775 59.018 0.168 0.000 1.306 5 C CB 0.541 28.449 27.740 0.280 0.000 1.897 5 C HN 0.838 nan 8.230 nan 0.000 0.446 6 V N 8.023 127.967 119.914 0.050 0.000 2.364 6 V HA 0.414 4.534 4.120 0.000 0.000 0.272 6 V C 0.256 176.369 176.094 0.032 0.000 1.036 6 V CA 0.155 62.464 62.300 0.015 0.000 0.880 6 V CB 1.156 32.984 31.823 0.009 0.000 0.991 6 V HN 0.890 nan 8.190 nan 0.000 0.460 7 M N 4.506 124.125 119.600 0.031 0.000 2.268 7 M HA 0.567 5.047 4.480 0.000 0.000 0.344 7 M C -0.135 176.199 176.300 0.057 0.000 1.106 7 M CA 0.085 55.431 55.300 0.077 0.000 1.010 7 M CB 1.993 34.705 32.600 0.187 0.000 1.649 7 M HN 0.701 nan 8.290 nan 0.000 0.443 8 T N 1.333 115.911 114.554 0.041 0.000 2.787 8 T HA 0.941 5.291 4.350 0.000 0.000 0.297 8 T C -0.745 173.960 174.700 0.009 0.000 1.221 8 T CA -0.157 61.956 62.100 0.023 0.000 1.006 8 T CB 2.084 70.959 68.868 0.012 0.000 1.328 8 T HN 0.925 nan 8.240 nan 0.000 0.509 9 G N -0.089 108.711 108.800 0.000 0.000 2.494 9 G HA2 0.445 4.405 3.960 0.000 0.000 0.308 9 G HA3 0.445 4.405 3.960 0.000 0.000 0.308 9 G C -0.046 174.849 174.900 -0.009 0.000 1.263 9 G CA 0.335 45.429 45.100 -0.010 0.000 0.840 9 G HN 1.119 nan 8.290 nan 0.000 0.479 10 T N -2.642 111.905 114.554 -0.012 0.000 3.228 10 T HA 0.549 4.899 4.350 0.000 0.000 0.278 10 T C 1.139 175.833 174.700 -0.010 0.000 1.014 10 T CA 1.161 63.256 62.100 -0.009 0.000 0.904 10 T CB 0.892 69.755 68.868 -0.007 0.000 1.110 10 T HN 1.336 nan 8.240 nan 0.000 0.541 11 A N 0.523 123.334 122.820 -0.015 0.000 2.430 11 A HA 0.732 5.052 4.320 0.000 0.000 0.243 11 A C 1.837 179.409 177.584 -0.019 0.000 1.254 11 A CA 0.107 52.133 52.037 -0.017 0.000 0.914 11 A CB -0.727 18.258 19.000 -0.024 0.000 0.998 11 A HN 1.277 nan 8.150 nan 0.000 0.515 12 G N -1.260 107.531 108.800 -0.016 0.000 2.159 12 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 12 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 12 G C 0.112 175.001 174.900 -0.018 0.000 0.977 12 G CA 0.280 45.372 45.100 -0.014 0.000 0.652 12 G HN 0.856 nan 8.290 nan 0.000 0.531 13 V N 1.271 121.171 119.914 -0.024 0.000 2.483 13 V HA 0.769 4.889 4.120 0.000 0.000 0.295 13 V C 0.363 176.472 176.094 0.024 0.000 1.035 13 V CA 0.234 62.521 62.300 -0.022 0.000 0.896 13 V CB 1.741 33.514 31.823 -0.084 0.000 0.986 13 V HN 0.713 nan 8.190 nan 0.000 0.447 14 K N 2.913 123.355 120.400 0.070 0.000 2.536 14 K HA 0.938 5.258 4.320 0.000 0.000 0.269 14 K C -0.472 176.192 176.600 0.106 0.000 0.965 14 K CA -0.720 55.615 56.287 0.080 0.000 0.860 14 K CB 2.664 35.175 32.500 0.019 0.000 1.423 14 K HN 0.912 nan 8.250 nan 0.000 0.438 15 G N 0.005 108.787 108.800 -0.030 0.000 2.488 15 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 15 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 15 G C -1.903 172.766 174.900 -0.384 0.000 1.339 15 G CA -0.645 44.214 45.100 -0.402 0.000 0.803 15 G HN 0.455 nan 8.290 nan 0.000 0.482 16 V N -0.378 119.211 119.914 -0.542 0.000 2.733 16 V HA 0.651 4.771 4.120 0.000 0.000 0.306 16 V C -0.543 175.333 176.094 -0.363 0.000 1.084 16 V CA -0.659 61.457 62.300 -0.307 0.000 0.905 16 V CB 1.762 33.481 31.823 -0.174 0.000 1.010 16 V HN 0.761 nan 8.190 nan 0.000 0.424 17 V N 4.095 123.884 119.914 -0.208 0.000 2.555 17 V HA 0.606 4.726 4.120 0.000 0.000 0.302 17 V C -0.293 175.646 176.094 -0.258 0.000 1.038 17 V CA -0.901 61.248 62.300 -0.251 0.000 0.887 17 V CB 1.982 33.722 31.823 -0.137 0.000 0.991 17 V HN 0.850 nan 8.190 nan 0.000 0.434 18 K N 3.575 123.774 120.400 -0.336 0.000 2.316 18 K HA 0.756 5.076 4.320 0.000 0.000 0.251 18 K C -1.723 174.677 176.600 -0.334 0.000 0.934 18 K CA -0.426 55.756 56.287 -0.175 0.000 0.802 18 K CB 2.361 34.865 32.500 0.008 0.000 1.171 18 K HN 0.482 nan 8.250 nan 0.000 0.426 19 F N 0.330 120.354 119.950 0.123 0.000 2.565 19 F HA 0.391 4.918 4.527 0.000 0.000 0.313 19 F C 0.281 176.149 175.800 0.113 0.000 1.091 19 F CA -0.809 57.268 58.000 0.129 0.000 0.915 19 F CB 2.360 41.418 39.000 0.096 0.000 1.208 19 F HN 0.426 nan 8.300 nan 0.000 0.453 20 T N -0.137 114.614 114.554 0.329 0.000 2.893 20 T HA 0.606 4.956 4.350 0.000 0.000 0.293 20 T C -1.207 173.626 174.700 0.222 0.000 1.027 20 T CA -0.776 61.471 62.100 0.246 0.000 0.988 20 T CB 2.107 71.110 68.868 0.224 0.000 1.043 20 T HN 0.725 nan 8.240 nan 0.000 0.461 21 Q N 1.365 121.257 119.800 0.154 0.000 2.374 21 Q HA 0.263 4.603 4.340 0.000 0.000 0.250 21 Q C 0.056 176.109 176.000 0.089 0.000 0.918 21 Q CA -0.394 55.468 55.803 0.098 0.000 0.778 21 Q CB 1.506 30.281 28.738 0.062 0.000 1.328 21 Q HN 0.883 nan 8.270 nan 0.000 0.445 22 E N 1.019 121.279 120.200 0.100 0.000 2.358 22 E HA -0.003 4.347 4.350 0.000 0.000 0.195 22 E C 0.117 176.749 176.600 0.053 0.000 1.010 22 E CA 0.978 57.427 56.400 0.081 0.000 0.856 22 E CB 0.508 30.266 29.700 0.096 0.000 0.795 22 E HN 0.661 nan 8.360 nan 0.000 0.504 23 T N -2.622 111.958 114.554 0.043 0.000 2.903 23 T HA 0.107 4.457 4.350 0.000 0.000 0.299 23 T C 0.432 175.143 174.700 0.018 0.000 1.093 23 T CA -0.928 61.188 62.100 0.027 0.000 1.002 23 T CB 2.128 71.010 68.868 0.023 0.000 1.127 23 T HN -0.232 nan 8.240 nan 0.000 0.488 24 D N 1.331 121.738 120.400 0.011 0.000 2.158 24 D HA -0.169 4.471 4.640 0.000 0.000 0.197 24 D C 1.067 177.365 176.300 -0.004 0.000 0.995 24 D CA 1.973 55.976 54.000 0.004 0.000 0.846 24 D CB 0.003 40.804 40.800 0.001 0.000 0.941 24 D HN 0.741 nan 8.370 nan 0.000 0.456 25 N N -0.651 118.044 118.700 -0.008 0.000 2.205 25 N HA 0.169 4.909 4.740 0.000 0.000 0.201 25 N C 0.772 176.273 175.510 -0.015 0.000 1.128 25 N CA -0.082 52.956 53.050 -0.019 0.000 0.867 25 N CB 0.207 38.680 38.487 -0.024 0.000 0.996 25 N HN -0.011 nan 8.380 nan 0.000 0.503 26 G N 0.979 109.777 108.800 -0.004 0.000 2.616 26 G HA2 0.369 4.329 3.960 0.000 0.000 0.268 26 G HA3 0.369 4.329 3.960 0.000 0.000 0.268 26 G C -2.356 172.528 174.900 -0.028 0.000 1.213 26 G CA -1.049 44.047 45.100 -0.006 0.000 0.926 26 G HN 0.069 nan 8.290 nan 0.000 0.523 27 P HA 0.216 nan 4.420 nan 0.000 0.272 27 P C -0.557 176.623 177.300 -0.200 0.000 1.230 27 P CA -0.264 62.766 63.100 -0.117 0.000 0.788 27 P CB 1.284 32.894 31.700 -0.150 0.000 0.949 28 V N 2.869 122.696 119.914 -0.146 0.000 2.398 28 V HA 0.211 4.331 4.120 0.000 0.000 0.286 28 V C 0.145 176.171 176.094 -0.114 0.000 1.026 28 V CA -0.488 61.773 62.300 -0.064 0.000 0.868 28 V CB 0.282 32.167 31.823 0.103 0.000 0.982 28 V HN 0.526 nan 8.190 nan 0.000 0.443 29 H N 2.523 121.697 119.070 0.175 0.000 2.562 29 H HA 0.581 5.137 4.556 0.000 0.000 0.314 29 H C -0.412 175.027 175.328 0.185 0.000 1.079 29 H CA -0.436 55.704 56.048 0.152 0.000 1.349 29 H CB 1.439 31.262 29.762 0.102 0.000 1.432 29 H HN 0.441 nan 8.280 nan 0.000 0.479 30 V N 3.355 123.439 119.914 0.284 0.000 2.417 30 V HA 0.204 4.324 4.120 0.000 0.000 0.291 30 V C -0.533 175.699 176.094 0.232 0.000 1.024 30 V CA -0.688 61.728 62.300 0.192 0.000 0.861 30 V CB 1.129 33.161 31.823 0.349 0.000 0.985 30 V HN 0.810 nan 8.190 nan 0.000 0.436 31 H N 3.052 122.117 119.070 -0.008 0.000 2.589 31 H HA 0.836 5.392 4.556 0.000 0.000 0.351 31 H C -0.537 174.762 175.328 -0.049 0.000 1.074 31 H CA 0.179 56.242 56.048 0.025 0.000 1.203 31 H CB 1.749 31.498 29.762 -0.023 0.000 1.558 31 H HN 0.951 nan 8.280 nan 0.000 0.522 32 A N 4.086 126.564 122.820 -0.570 0.000 2.539 32 A HA 0.635 4.955 4.320 0.000 0.000 0.296 32 A C -1.291 175.911 177.584 -0.637 0.000 1.073 32 A CA -0.820 50.884 52.037 -0.555 0.000 0.700 32 A CB 1.675 20.423 19.000 -0.421 0.000 1.296 32 A HN 0.790 nan 8.150 nan 0.000 0.405 33 E N 0.210 119.991 120.200 -0.698 0.000 2.292 33 E HA 0.650 5.000 4.350 0.000 0.000 0.272 33 E C -1.857 174.320 176.600 -0.705 0.000 0.881 33 E CA -0.206 55.910 56.400 -0.473 0.000 0.754 33 E CB 2.238 31.781 29.700 -0.262 0.000 1.201 33 E HN 0.477 nan 8.360 nan 0.000 0.425 34 F N 0.557 120.408 119.950 -0.164 0.000 2.613 34 F HA 0.530 5.057 4.527 0.000 0.000 0.314 34 F C 0.025 175.755 175.800 -0.117 0.000 1.075 34 F CA -0.654 57.252 58.000 -0.156 0.000 0.945 34 F CB 2.222 41.093 39.000 -0.215 0.000 1.310 34 F HN 0.413 nan 8.300 nan 0.000 0.467 35 S N -0.648 115.117 115.700 0.110 0.000 2.595 35 S HA 0.706 5.176 4.470 0.000 0.000 0.281 35 S C 0.092 174.699 174.600 0.012 0.000 1.117 35 S CA -0.333 57.888 58.200 0.035 0.000 0.873 35 S CB 1.610 64.815 63.200 0.009 0.000 1.108 35 S HN 1.816 nan 8.310 nan 0.000 0.477 36 G N 0.223 109.016 108.800 -0.011 0.000 2.143 36 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 36 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 36 G C -0.233 174.629 174.900 -0.064 0.000 0.981 36 G CA 0.309 45.393 45.100 -0.028 0.000 0.665 36 G HN 0.811 nan 8.290 nan 0.000 0.528 37 L N 0.135 121.299 121.223 -0.099 0.000 2.375 37 L HA 0.452 4.792 4.340 0.000 0.000 0.271 37 L C 1.057 177.904 176.870 -0.038 0.000 1.107 37 L CA -0.833 53.893 54.840 -0.189 0.000 0.806 37 L CB 1.199 43.034 42.059 -0.374 0.000 1.146 37 L HN 0.177 nan 8.230 nan 0.000 0.447 38 K N 2.103 122.535 120.400 0.054 0.000 2.326 38 K HA 0.350 4.670 4.320 0.000 0.000 0.275 38 K C -0.140 176.585 176.600 0.208 0.000 1.018 38 K CA -0.526 55.842 56.287 0.135 0.000 0.962 38 K CB 0.982 33.577 32.500 0.158 0.000 0.953 38 K HN 0.678 nan 8.250 nan 0.000 0.475 39 A N 2.903 125.785 122.820 0.104 0.000 2.540 39 A HA 0.429 4.749 4.320 0.000 0.000 0.239 39 A C 0.657 178.278 177.584 0.062 0.000 1.061 39 A CA 0.894 52.980 52.037 0.081 0.000 0.758 39 A CB -0.637 18.388 19.000 0.042 0.000 0.991 39 A HN 1.076 nan 8.150 nan 0.000 0.502 40 G N 1.674 110.504 108.800 0.050 0.000 2.331 40 G HA2 0.055 4.015 3.960 0.000 0.000 0.479 40 G HA3 0.055 4.015 3.960 0.000 0.000 0.479 40 G C -0.722 174.138 174.900 -0.067 0.000 1.262 40 G CA -0.460 44.623 45.100 -0.029 0.000 1.029 40 G HN 0.849 nan 8.290 nan 0.000 0.487 41 K N 0.693 121.000 120.400 -0.155 0.000 2.174 41 K HA 0.566 4.886 4.320 0.000 0.000 0.275 41 K C -0.704 175.669 176.600 -0.378 0.000 1.015 41 K CA -0.474 55.732 56.287 -0.135 0.000 0.933 41 K CB 0.802 33.274 32.500 -0.048 0.000 1.025 41 K HN 0.532 nan 8.250 nan 0.000 0.463 42 H N 0.577 119.630 119.070 -0.029 0.000 2.744 42 H HA 0.150 4.706 4.556 0.000 0.000 0.339 42 H C 0.087 175.404 175.328 -0.018 0.000 1.004 42 H CA -0.871 55.152 56.048 -0.043 0.000 1.257 42 H CB 1.822 31.494 29.762 -0.150 0.000 1.552 42 H HN 0.879 nan 8.280 nan 0.000 0.522 43 G N 1.946 110.828 108.800 0.136 0.000 2.414 43 G HA2 0.151 4.111 3.960 0.000 0.000 0.236 43 G HA3 0.151 4.111 3.960 0.000 0.000 0.236 43 G C -0.914 173.971 174.900 -0.024 0.000 1.293 43 G CA 0.203 45.340 45.100 0.061 0.000 0.869 43 G HN 0.388 nan 8.290 nan 0.000 0.556 44 F N 2.701 122.289 119.950 -0.605 0.000 2.617 44 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 44 F C -0.630 174.814 175.800 -0.595 0.000 1.179 44 F CA -1.120 56.581 58.000 -0.499 0.000 0.965 44 F CB 1.151 39.930 39.000 -0.368 0.000 1.232 44 F HN 0.667 nan 8.300 nan 0.000 0.461 45 H N 2.562 121.553 119.070 -0.132 0.000 3.008 45 H HA 0.671 5.227 4.556 0.000 0.000 0.354 45 H C -1.358 173.883 175.328 -0.145 0.000 1.252 45 H CA -1.343 54.563 56.048 -0.236 0.000 1.117 45 H CB 1.765 31.280 29.762 -0.411 0.000 1.857 45 H HN 0.258 nan 8.280 nan 0.000 0.547 46 V N 2.305 122.225 119.914 0.010 0.000 2.432 46 V HA 0.145 4.265 4.120 0.000 0.000 0.275 46 V C 0.155 176.310 176.094 0.101 0.000 1.043 46 V CA -0.348 61.980 62.300 0.047 0.000 0.925 46 V CB 0.263 32.103 31.823 0.028 0.000 0.985 46 V HN 0.684 nan 8.190 nan 0.000 0.466 47 H N 2.510 121.575 119.070 -0.007 0.000 2.525 47 H HA 0.243 4.799 4.556 0.000 0.000 0.340 47 H C 0.841 176.101 175.328 -0.112 0.000 1.168 47 H CA -0.473 55.580 56.048 0.008 0.000 1.247 47 H CB 2.316 32.113 29.762 0.059 0.000 1.568 47 H HN 0.764 nan 8.280 nan 0.000 0.536 48 E N 2.106 122.229 120.200 -0.128 0.000 2.058 48 E HA -0.115 4.235 4.350 0.000 0.000 0.194 48 E C -0.429 175.841 176.600 -0.550 0.000 0.997 48 E CA 1.139 57.272 56.400 -0.446 0.000 0.801 48 E CB 0.221 29.442 29.700 -0.798 0.000 0.746 48 E HN 0.314 nan 8.360 nan 0.000 0.450 49 F N -0.975 118.994 119.950 0.031 0.000 2.425 49 F HA 0.410 4.937 4.527 0.000 0.000 0.331 49 F C 1.137 176.929 175.800 -0.014 0.000 1.085 49 F CA -0.662 57.336 58.000 -0.004 0.000 1.028 49 F CB 1.662 40.670 39.000 0.014 0.000 1.177 49 F HN -0.102 nan 8.300 nan 0.000 0.487 50 G N 0.615 109.513 108.800 0.164 0.000 3.474 50 G HA2 0.008 3.968 3.960 0.000 0.000 0.269 50 G HA3 0.008 3.968 3.960 0.000 0.000 0.269 50 G C -0.683 174.263 174.900 0.078 0.000 1.339 50 G CA -0.084 45.060 45.100 0.074 0.000 1.258 50 G HN 0.504 nan 8.290 nan 0.000 0.560 51 D N 0.666 121.135 120.400 0.114 0.000 2.427 51 D HA 0.218 4.858 4.640 0.000 0.000 0.226 51 D C 1.486 177.817 176.300 0.051 0.000 1.076 51 D CA -0.384 53.654 54.000 0.064 0.000 0.849 51 D CB 1.305 42.131 40.800 0.044 0.000 1.052 51 D HN 0.092 nan 8.370 nan 0.000 0.515 52 T N -0.558 114.012 114.554 0.027 0.000 3.086 52 T HA 0.064 4.414 4.350 0.000 0.000 0.250 52 T C 1.112 175.816 174.700 0.007 0.000 1.074 52 T CA -0.147 61.962 62.100 0.015 0.000 0.988 52 T CB -0.358 68.517 68.868 0.011 0.000 0.988 52 T HN 0.399 nan 8.240 nan 0.000 0.530 53 T N 1.059 115.617 114.554 0.005 0.000 2.795 53 T HA 0.133 4.483 4.350 0.000 0.000 0.314 53 T C 0.637 175.337 174.700 -0.000 0.000 1.069 53 T CA -0.219 61.881 62.100 -0.001 0.000 1.071 53 T CB 0.049 68.913 68.868 -0.006 0.000 0.988 53 T HN 0.338 nan 8.240 nan 0.000 0.543 54 N N 0.315 119.014 118.700 -0.002 0.000 2.754 54 N HA -0.190 4.550 4.740 0.000 0.000 0.248 54 N C 0.720 176.230 175.510 -0.001 0.000 1.093 54 N CA 1.493 54.542 53.050 -0.001 0.000 0.699 54 N CB -1.584 36.903 38.487 0.000 0.000 1.016 54 N HN 1.841 nan 8.380 nan 0.000 0.552 55 G N -0.233 108.565 108.800 -0.004 0.000 2.371 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.299 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.299 55 G C 1.120 176.010 174.900 -0.016 0.000 1.014 55 G CA 0.622 45.717 45.100 -0.009 0.000 1.097 55 G HN 1.315 nan 8.290 nan 0.000 0.512 56 c N -2.259 116.331 118.600 -0.017 0.000 4.663 56 c HA -0.302 4.268 4.570 0.000 0.000 0.272 56 c C 2.691 176.773 174.090 -0.012 0.000 1.566 56 c CA 2.236 58.545 56.329 -0.032 0.000 1.735 56 c CB -2.472 39.993 42.510 -0.075 0.000 1.857 56 c HN 1.832 nan 8.230 nan 0.000 0.674 57 T N -3.496 111.063 114.554 0.008 0.000 3.113 57 T HA 0.060 4.410 4.350 0.000 0.000 0.263 57 T C 0.972 175.706 174.700 0.056 0.000 1.143 57 T CA 1.636 63.754 62.100 0.031 0.000 1.090 57 T CB -0.082 68.800 68.868 0.024 0.000 0.922 57 T HN 0.598 nan 8.240 nan 0.000 0.521 58 S N 0.299 116.033 115.700 0.057 0.000 2.578 58 S HA 0.570 5.040 4.470 0.000 0.000 0.231 58 S C 1.985 176.692 174.600 0.179 0.000 0.994 58 S CA 0.020 58.270 58.200 0.083 0.000 0.956 58 S CB 0.202 63.416 63.200 0.025 0.000 0.870 58 S HN 0.668 nan 8.310 nan 0.000 0.494 59 A N 1.555 124.474 122.820 0.166 0.000 2.172 59 A HA 0.484 4.804 4.320 0.000 0.000 0.216 59 A C 1.443 179.238 177.584 0.353 0.000 1.154 59 A CA 0.898 53.065 52.037 0.217 0.000 0.701 59 A CB -0.859 18.169 19.000 0.046 0.000 0.789 59 A HN 0.849 nan 8.150 nan 0.000 0.465 60 G N -1.996 107.034 108.800 0.384 0.000 2.681 60 G HA2 0.303 4.263 3.960 0.000 0.000 0.220 60 G HA3 0.303 4.263 3.960 0.000 0.000 0.220 60 G C 0.261 175.325 174.900 0.274 0.000 1.353 60 G CA -0.333 44.971 45.100 0.340 0.000 0.872 60 G HN 1.599 nan 8.290 nan 0.000 0.557 61 A N -0.961 121.902 122.820 0.072 0.000 2.249 61 A HA 0.718 5.038 4.320 0.000 0.000 0.281 61 A C 0.611 178.077 177.584 -0.197 0.000 1.127 61 A CA 0.238 52.241 52.037 -0.056 0.000 0.833 61 A CB 0.032 18.935 19.000 -0.161 0.000 1.140 61 A HN 1.004 nan 8.150 nan 0.000 0.502 62 H N -0.904 117.820 119.070 -0.576 0.000 2.897 62 H HA 0.075 4.631 4.556 0.000 0.000 0.347 62 H C -0.478 174.619 175.328 -0.384 0.000 1.068 62 H CA -0.195 55.485 56.048 -0.612 0.000 1.426 62 H CB 0.331 29.761 29.762 -0.553 0.000 1.410 62 H HN 0.505 nan 8.280 nan 0.000 0.597 63 F N 3.522 123.319 119.950 -0.255 0.000 2.590 63 F HA -0.059 4.468 4.527 0.000 0.000 0.389 63 F C 0.374 176.041 175.800 -0.223 0.000 1.049 63 F CA 0.075 57.934 58.000 -0.236 0.000 1.199 63 F CB -0.112 38.780 39.000 -0.179 0.000 1.058 63 F HN 0.543 nan 8.300 nan 0.000 0.556 64 N N 7.978 126.347 118.700 -0.550 0.000 2.687 64 N HA 0.220 4.960 4.740 0.000 0.000 0.275 64 N C -2.108 173.111 175.510 -0.485 0.000 1.789 64 N CA -1.125 51.627 53.050 -0.496 0.000 0.806 64 N CB 0.766 39.022 38.487 -0.385 0.000 1.256 64 N HN 0.338 nan 8.380 nan 0.000 0.500 65 P HA -0.063 nan 4.420 nan 0.000 0.223 65 P C 1.115 178.239 177.300 -0.294 0.000 1.151 65 P CA 1.147 63.959 63.100 -0.480 0.000 0.787 65 P CB 0.044 31.375 31.700 -0.616 0.000 0.788 66 T N -3.748 110.624 114.554 -0.303 0.000 3.107 66 T HA 0.138 4.488 4.350 0.000 0.000 0.249 66 T C 0.667 175.312 174.700 -0.093 0.000 1.096 66 T CA -0.394 61.617 62.100 -0.149 0.000 1.012 66 T CB -0.825 67.972 68.868 -0.119 0.000 0.977 66 T HN 0.080 nan 8.240 nan 0.000 0.527 67 K N 1.427 121.766 120.400 -0.102 0.000 3.419 67 K HA -0.186 4.134 4.320 0.000 0.000 0.272 67 K C -0.235 176.356 176.600 -0.016 0.000 0.973 67 K CA 0.383 56.638 56.287 -0.052 0.000 0.749 67 K CB -1.535 30.938 32.500 -0.045 0.000 1.403 67 K HN 0.653 nan 8.250 nan 0.000 0.456 68 Q N 0.105 119.917 119.800 0.020 0.000 2.418 68 Q HA 0.357 4.697 4.340 0.000 0.000 0.276 68 Q C -0.213 175.805 176.000 0.029 0.000 1.081 68 Q CA -1.044 54.761 55.803 0.003 0.000 0.864 68 Q CB 1.689 30.401 28.738 -0.045 0.000 1.384 68 Q HN 0.206 nan 8.270 nan 0.000 0.467 69 E N 0.295 120.448 120.200 -0.079 0.000 2.342 69 E HA 0.080 4.430 4.350 0.000 0.000 0.257 69 E C -0.809 175.478 176.600 -0.520 0.000 1.150 69 E CA -0.330 55.984 56.400 -0.144 0.000 0.926 69 E CB 0.569 30.219 29.700 -0.083 0.000 1.074 69 E HN 0.360 nan 8.360 nan 0.000 0.449 70 H N -0.621 118.044 119.070 -0.675 0.000 2.815 70 H HA 0.334 4.890 4.556 0.000 0.000 0.350 70 H C -0.081 175.057 175.328 -0.317 0.000 1.080 70 H CA 1.010 56.626 56.048 -0.720 0.000 1.433 70 H CB 0.550 30.132 29.762 -0.300 0.000 1.432 70 H HN 0.501 nan 8.280 nan 0.000 0.592 71 G N 1.643 109.926 108.800 -0.862 0.000 2.782 71 G HA2 0.582 4.542 3.960 0.000 0.000 0.304 71 G HA3 0.582 4.542 3.960 0.000 0.000 0.304 71 G C -1.375 173.270 174.900 -0.425 0.000 1.315 71 G CA -0.415 44.403 45.100 -0.471 0.000 0.791 71 G HN 0.869 nan 8.290 nan 0.000 0.519 72 A N -0.179 122.533 122.820 -0.180 0.000 2.286 72 A HA 0.731 5.051 4.320 0.000 0.000 0.286 72 A C -1.255 176.300 177.584 -0.049 0.000 1.097 72 A CA -1.129 50.865 52.037 -0.071 0.000 0.821 72 A CB 0.886 19.876 19.000 -0.016 0.000 1.076 72 A HN 0.297 nan 8.150 nan 0.000 0.490 73 P HA -0.204 nan 4.420 nan 0.000 0.216 73 P C 1.132 178.444 177.300 0.020 0.000 1.150 73 P CA 1.708 64.830 63.100 0.038 0.000 0.843 73 P CB 0.141 31.898 31.700 0.096 0.000 0.787 74 E N -0.743 119.467 120.200 0.016 0.000 2.427 74 E HA -0.056 4.294 4.350 0.000 0.000 0.196 74 E C -0.080 176.516 176.600 -0.007 0.000 1.028 74 E CA 0.611 57.017 56.400 0.009 0.000 0.864 74 E CB -0.776 28.931 29.700 0.012 0.000 0.813 74 E HN 0.219 nan 8.360 nan 0.000 0.514 75 D N 1.809 122.194 120.400 -0.024 0.000 2.362 75 D HA 0.008 4.648 4.640 0.000 0.000 0.242 75 D C 1.228 177.506 176.300 -0.037 0.000 1.132 75 D CA 0.490 54.468 54.000 -0.037 0.000 0.907 75 D CB 1.567 42.329 40.800 -0.064 0.000 1.195 75 D HN 0.099 nan 8.370 nan 0.000 0.429 76 S N 0.578 116.258 115.700 -0.033 0.000 2.406 76 S HA -0.030 4.440 4.470 0.000 0.000 0.228 76 S C 1.036 175.610 174.600 -0.043 0.000 1.020 76 S CA 0.339 58.521 58.200 -0.029 0.000 0.965 76 S CB -0.047 63.139 63.200 -0.022 0.000 0.798 76 S HN 0.431 nan 8.310 nan 0.000 0.488 77 I N 3.384 123.918 120.570 -0.061 0.000 2.307 77 I HA 0.512 4.682 4.170 0.000 0.000 0.289 77 I C 0.029 176.065 176.117 -0.135 0.000 1.021 77 I CA -0.605 60.645 61.300 -0.084 0.000 1.224 77 I CB 0.746 38.699 38.000 -0.079 0.000 1.376 77 I HN 0.407 nan 8.210 nan 0.000 0.470 78 R N 2.912 123.320 120.500 -0.154 0.000 2.741 78 R HA 0.443 4.783 4.340 0.000 0.000 0.276 78 R C -1.423 174.771 176.300 -0.176 0.000 1.028 78 R CA -1.113 54.845 56.100 -0.238 0.000 0.865 78 R CB 0.968 31.164 30.300 -0.172 0.000 1.268 78 R HN 0.399 nan 8.270 nan 0.000 0.475 79 H N -0.164 118.844 119.070 -0.104 0.000 2.629 79 H HA 0.126 4.682 4.556 0.000 0.000 0.357 79 H C 1.102 176.354 175.328 -0.126 0.000 1.121 79 H CA -0.528 55.456 56.048 -0.108 0.000 1.406 79 H CB 1.698 31.451 29.762 -0.015 0.000 1.456 79 H HN 0.302 nan 8.280 nan 0.000 0.579 80 V N 2.724 122.579 119.914 -0.098 0.000 2.380 80 V HA -0.235 3.885 4.120 0.000 0.000 0.251 80 V C 2.276 178.382 176.094 0.020 0.000 1.063 80 V CA 2.369 64.590 62.300 -0.132 0.000 1.055 80 V CB -0.678 30.890 31.823 -0.426 0.000 0.657 80 V HN 1.078 nan 8.190 nan 0.000 0.455 81 G N -0.651 108.187 108.800 0.063 0.000 2.848 81 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 81 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 81 G C 0.128 175.081 174.900 0.088 0.000 1.152 81 G CA -0.086 45.078 45.100 0.108 0.000 0.789 81 G HN 0.459 nan 8.290 nan 0.000 0.531 82 D N 0.694 121.162 120.400 0.113 0.000 2.352 82 D HA 0.220 4.860 4.640 0.000 0.000 0.245 82 D C 0.967 177.348 176.300 0.135 0.000 1.224 82 D CA -0.006 54.084 54.000 0.151 0.000 0.879 82 D CB 1.424 42.225 40.800 0.002 0.000 1.057 82 D HN 0.097 nan 8.370 nan 0.000 0.491 83 L N 1.544 122.857 121.223 0.150 0.000 2.769 83 L HA 0.250 4.590 4.340 0.000 0.000 0.240 83 L C 1.522 178.573 176.870 0.302 0.000 1.163 83 L CA -0.269 54.676 54.840 0.175 0.000 0.962 83 L CB -0.094 41.967 42.059 0.004 0.000 1.258 83 L HN 0.579 nan 8.230 nan 0.000 0.513 84 G N 1.181 110.138 108.800 0.261 0.000 2.523 84 G HA2 -0.261 3.699 3.960 0.000 0.000 0.271 84 G HA3 -0.261 3.699 3.960 0.000 0.000 0.271 84 G C -0.169 174.883 174.900 0.254 0.000 1.146 84 G CA -0.317 44.943 45.100 0.267 0.000 0.961 84 G HN 0.309 nan 8.290 nan 0.000 0.549 85 N N -0.509 118.360 118.700 0.281 0.000 2.240 85 N HA 0.566 5.306 4.740 0.000 0.000 0.302 85 N C -0.759 174.897 175.510 0.244 0.000 1.106 85 N CA -0.346 52.827 53.050 0.205 0.000 0.778 85 N CB 2.423 40.994 38.487 0.139 0.000 1.431 85 N HN 0.492 nan 8.380 nan 0.000 0.479 86 V N 1.656 121.614 119.914 0.074 0.000 2.481 86 V HA 0.346 4.466 4.120 0.000 0.000 0.286 86 V C 0.042 176.184 176.094 0.080 0.000 1.042 86 V CA -0.651 61.660 62.300 0.017 0.000 0.928 86 V CB 1.746 33.341 31.823 -0.380 0.000 0.986 86 V HN 0.316 nan 8.190 nan 0.000 0.462 87 V N 4.498 124.475 119.914 0.104 0.000 2.370 87 V HA 0.710 4.830 4.120 0.000 0.000 0.283 87 V C 0.426 176.569 176.094 0.082 0.000 1.023 87 V CA -0.494 61.860 62.300 0.091 0.000 0.857 87 V CB 1.368 33.233 31.823 0.070 0.000 0.985 87 V HN 0.974 nan 8.190 nan 0.000 0.443 88 A N 3.961 126.846 122.820 0.107 0.000 2.312 88 A HA 0.869 5.189 4.320 0.000 0.000 0.326 88 A C 0.583 178.203 177.584 0.060 0.000 1.172 88 A CA 0.072 52.154 52.037 0.075 0.000 0.821 88 A CB 1.126 20.170 19.000 0.075 0.000 1.166 88 A HN 0.964 nan 8.150 nan 0.000 0.493 89 G N -0.548 108.277 108.800 0.041 0.000 2.543 89 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 89 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 89 G C 1.080 175.998 174.900 0.029 0.000 1.310 89 G CA 0.141 45.260 45.100 0.032 0.000 1.025 89 G HN 1.353 nan 8.290 nan 0.000 0.502 90 A N -0.366 122.467 122.820 0.023 0.000 2.019 90 A HA -0.047 4.273 4.320 0.000 0.000 0.219 90 A C 1.813 179.408 177.584 0.017 0.000 1.164 90 A CA 2.170 54.219 52.037 0.020 0.000 0.644 90 A CB -0.386 18.623 19.000 0.015 0.000 0.805 90 A HN 0.621 nan 8.150 nan 0.000 0.449 91 D N -2.122 118.287 120.400 0.015 0.000 2.349 91 D HA 0.252 4.892 4.640 0.000 0.000 0.224 91 D C 1.197 177.503 176.300 0.010 0.000 1.029 91 D CA 0.871 54.878 54.000 0.011 0.000 0.879 91 D CB -0.674 40.132 40.800 0.010 0.000 0.906 91 D HN 0.728 nan 8.370 nan 0.000 0.528 92 G N -0.129 108.679 108.800 0.013 0.000 2.179 92 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 92 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 92 G C -0.056 174.846 174.900 0.002 0.000 0.977 92 G CA 0.129 45.232 45.100 0.005 0.000 0.641 92 G HN 0.533 nan 8.290 nan 0.000 0.533 93 N N 0.438 119.146 118.700 0.013 0.000 2.495 93 N HA 0.713 5.453 4.740 0.000 0.000 0.280 93 N C -0.018 175.511 175.510 0.032 0.000 1.168 93 N CA 0.170 53.232 53.050 0.021 0.000 0.978 93 N CB 1.433 39.929 38.487 0.015 0.000 1.191 93 N HN 0.741 nan 8.380 nan 0.000 0.497 94 A N 0.798 123.650 122.820 0.052 0.000 2.549 94 A HA 0.659 4.979 4.320 0.000 0.000 0.297 94 A C -1.438 176.176 177.584 0.051 0.000 1.061 94 A CA -0.526 51.549 52.037 0.064 0.000 0.690 94 A CB 1.265 20.310 19.000 0.074 0.000 1.287 94 A HN 0.374 nan 8.150 nan 0.000 0.402 95 V N 1.670 121.607 119.914 0.039 0.000 2.638 95 V HA 0.580 4.700 4.120 0.000 0.000 0.306 95 V C -1.281 174.842 176.094 0.048 0.000 1.052 95 V CA -0.469 61.827 62.300 -0.007 0.000 0.885 95 V CB 1.592 33.421 31.823 0.010 0.000 0.999 95 V HN 0.914 nan 8.190 nan 0.000 0.424 96 Y N 4.433 124.630 120.300 -0.170 0.000 2.442 96 Y HA 0.645 5.195 4.550 0.000 0.000 0.344 96 Y C -0.575 175.281 175.900 -0.074 0.000 0.976 96 Y CA -0.689 57.352 58.100 -0.098 0.000 1.040 96 Y CB 2.091 40.478 38.460 -0.122 0.000 1.228 96 Y HN 0.656 nan 8.280 nan 0.000 0.451 97 N N 3.970 122.463 118.700 -0.345 0.000 2.336 97 N HA 0.780 5.520 4.740 0.000 0.000 0.290 97 N C -1.822 173.473 175.510 -0.357 0.000 1.058 97 N CA -0.499 52.451 53.050 -0.166 0.000 0.865 97 N CB 2.154 40.642 38.487 0.002 0.000 1.581 97 N HN 0.807 nan 8.380 nan 0.000 0.480 98 A N 0.793 123.548 122.820 -0.108 0.000 2.612 98 A HA 0.721 5.041 4.320 0.000 0.000 0.293 98 A C -1.111 176.550 177.584 0.129 0.000 1.075 98 A CA -0.521 51.498 52.037 -0.031 0.000 0.680 98 A CB 1.546 20.530 19.000 -0.026 0.000 1.279 98 A HN 0.349 nan 8.150 nan 0.000 0.411 99 T N 1.351 115.970 114.554 0.108 0.000 2.786 99 T HA 0.583 4.933 4.350 0.000 0.000 0.283 99 T C -1.328 173.405 174.700 0.055 0.000 0.992 99 T CA 0.034 62.183 62.100 0.081 0.000 0.954 99 T CB 1.105 70.033 68.868 0.099 0.000 0.934 99 T HN 0.671 nan 8.240 nan 0.000 0.440 100 D N 1.313 121.741 120.400 0.045 0.000 2.481 100 D HA 0.413 5.053 4.640 0.000 0.000 0.244 100 D C 0.608 176.926 176.300 0.031 0.000 1.057 100 D CA -0.707 53.332 54.000 0.065 0.000 0.848 100 D CB 1.346 42.219 40.800 0.121 0.000 1.388 100 D HN 0.253 nan 8.370 nan 0.000 0.475 101 K N 2.196 122.617 120.400 0.035 0.000 2.353 101 K HA 0.233 4.553 4.320 0.000 0.000 0.195 101 K C 1.182 177.814 176.600 0.052 0.000 1.031 101 K CA 0.096 56.399 56.287 0.025 0.000 1.079 101 K CB 0.674 33.184 32.500 0.016 0.000 0.857 101 K HN 0.403 nan 8.250 nan 0.000 0.535 102 L N 1.210 122.482 121.223 0.082 0.000 2.200 102 L HA 0.186 4.526 4.340 0.000 0.000 0.200 102 L C 1.267 178.255 176.870 0.196 0.000 1.072 102 L CA 0.080 55.005 54.840 0.141 0.000 0.787 102 L CB -0.076 42.040 42.059 0.095 0.000 0.957 102 L HN 0.144 nan 8.230 nan 0.000 0.459 103 I N -2.554 118.102 120.570 0.142 0.000 2.938 103 I HA 0.264 4.434 4.170 0.000 0.000 0.285 103 I C 0.234 176.423 176.117 0.120 0.000 1.182 103 I CA 0.122 61.512 61.300 0.150 0.000 1.388 103 I CB 1.081 39.146 38.000 0.109 0.000 1.390 103 I HN -0.067 nan 8.210 nan 0.000 0.600 104 S N 2.731 118.492 115.700 0.101 0.000 2.625 104 S HA 0.556 5.026 4.470 0.000 0.000 0.271 104 S C -0.102 174.491 174.600 -0.011 0.000 1.161 104 S CA -0.899 57.331 58.200 0.050 0.000 0.820 104 S CB 1.615 64.857 63.200 0.069 0.000 1.137 104 S HN 0.710 nan 8.310 nan 0.000 0.470 105 L N 1.829 123.039 121.223 -0.022 0.000 2.728 105 L HA 0.446 4.786 4.340 0.000 0.000 0.238 105 L C -0.505 176.350 176.870 -0.026 0.000 1.143 105 L CA 0.019 54.827 54.840 -0.054 0.000 0.937 105 L CB -0.436 41.602 42.059 -0.035 0.000 1.225 105 L HN 0.474 nan 8.230 nan 0.000 0.507 106 N N -1.018 117.681 118.700 -0.001 0.000 2.610 106 N HA 0.699 5.439 4.740 0.000 0.000 0.264 106 N C -0.018 175.506 175.510 0.024 0.000 1.348 106 N CA 0.097 53.150 53.050 0.006 0.000 0.819 106 N CB 1.636 40.125 38.487 0.003 0.000 1.521 106 N HN 0.044 nan 8.380 nan 0.000 0.497 107 G N 0.022 108.837 108.800 0.025 0.000 2.645 107 G HA2 -0.291 3.669 3.960 0.000 0.000 0.239 107 G HA3 -0.291 3.669 3.960 0.000 0.000 0.239 107 G C 0.829 175.786 174.900 0.095 0.000 1.331 107 G CA 0.241 45.363 45.100 0.038 0.000 0.890 107 G HN 1.099 nan 8.290 nan 0.000 0.572 108 S N -1.480 114.296 115.700 0.127 0.000 2.419 108 S HA -0.096 4.374 4.470 0.000 0.000 0.233 108 S C 1.597 176.449 174.600 0.420 0.000 1.016 108 S CA 2.184 60.525 58.200 0.235 0.000 0.974 108 S CB -0.187 63.146 63.200 0.222 0.000 0.786 108 S HN 0.836 nan 8.310 nan 0.000 0.492 109 H N 1.336 120.486 119.070 0.134 0.000 2.524 109 H HA 0.482 5.038 4.556 0.000 0.000 0.280 109 H C 0.587 176.066 175.328 0.252 0.000 1.018 109 H CA -0.573 55.611 56.048 0.226 0.000 1.165 109 H CB -0.388 29.432 29.762 0.096 0.000 1.411 109 H HN 0.372 nan 8.280 nan 0.000 0.569 110 S N 0.972 116.807 115.700 0.225 0.000 2.549 110 S HA 0.037 4.508 4.470 0.000 0.000 0.286 110 S C 1.507 176.023 174.600 -0.140 0.000 1.314 110 S CA -0.437 57.783 58.200 0.033 0.000 1.062 110 S CB 0.086 63.281 63.200 -0.009 0.000 0.865 110 S HN 0.542 nan 8.310 nan 0.000 0.498 111 I N 3.206 123.646 120.570 -0.215 0.000 3.956 111 I HA 0.374 4.544 4.170 0.000 0.000 0.333 111 I C -0.190 175.732 176.117 -0.325 0.000 1.302 111 I CA -0.544 60.531 61.300 -0.376 0.000 1.122 111 I CB 0.034 37.816 38.000 -0.363 0.000 1.013 111 I HN 0.364 nan 8.210 nan 0.000 0.405 112 I N 3.657 124.087 120.570 -0.232 0.000 2.683 112 I HA 0.129 4.299 4.170 0.000 0.000 0.286 112 I C 1.560 177.590 176.117 -0.146 0.000 1.175 112 I CA 1.226 62.426 61.300 -0.167 0.000 1.429 112 I CB -0.245 37.691 38.000 -0.105 0.000 1.371 112 I HN 0.604 nan 8.210 nan 0.000 0.569 113 G N 6.051 114.786 108.800 -0.109 0.000 2.179 113 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 113 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 113 G C 0.660 175.509 174.900 -0.086 0.000 0.977 113 G CA -0.056 45.000 45.100 -0.074 0.000 0.641 113 G HN 0.595 nan 8.290 nan 0.000 0.533 114 R N -0.292 120.118 120.500 -0.151 0.000 2.740 114 R HA 0.762 5.102 4.340 0.000 0.000 0.223 114 R C -0.149 176.107 176.300 -0.073 0.000 1.362 114 R CA -0.275 55.730 56.100 -0.159 0.000 1.069 114 R CB 0.641 30.729 30.300 -0.354 0.000 1.739 114 R HN 0.156 nan 8.270 nan 0.000 0.533 115 S N 0.436 116.115 115.700 -0.034 0.000 2.532 115 S HA 0.494 4.964 4.470 0.000 0.000 0.301 115 S C -0.665 173.960 174.600 0.042 0.000 1.083 115 S CA -0.738 57.473 58.200 0.019 0.000 1.025 115 S CB 1.466 64.688 63.200 0.036 0.000 1.056 115 S HN 0.261 nan 8.310 nan 0.000 0.494 116 M N 2.694 122.336 119.600 0.070 0.000 2.300 116 M HA 0.559 5.039 4.480 0.000 0.000 0.348 116 M C -0.830 175.518 176.300 0.080 0.000 1.151 116 M CA -0.695 54.662 55.300 0.094 0.000 1.046 116 M CB 1.081 33.809 32.600 0.213 0.000 1.647 116 M HN 0.307 nan 8.290 nan 0.000 0.451 117 V N 4.216 124.165 119.914 0.058 0.000 2.709 117 V HA 0.581 4.701 4.120 0.000 0.000 0.308 117 V C -0.728 175.371 176.094 0.009 0.000 1.062 117 V CA -0.841 61.413 62.300 -0.077 0.000 0.901 117 V CB 2.810 34.381 31.823 -0.420 0.000 1.003 117 V HN 0.856 nan 8.190 nan 0.000 0.425 118 I N 3.593 124.098 120.570 -0.108 0.000 2.433 118 I HA 0.559 4.729 4.170 0.000 0.000 0.292 118 I C -0.391 175.580 176.117 -0.243 0.000 1.001 118 I CA -0.266 60.944 61.300 -0.149 0.000 1.119 118 I CB 1.067 38.793 38.000 -0.456 0.000 1.289 118 I HN 0.678 nan 8.210 nan 0.000 0.438 119 H N 5.488 124.557 119.070 -0.002 0.000 2.544 119 H HA 0.202 4.758 4.556 0.000 0.000 0.342 119 H C 0.271 175.688 175.328 0.147 0.000 1.185 119 H CA -0.389 55.703 56.048 0.074 0.000 1.264 119 H CB 1.638 31.481 29.762 0.135 0.000 1.607 119 H HN 0.662 nan 8.280 nan 0.000 0.550 120 E N 1.059 121.411 120.200 0.253 0.000 2.106 120 E HA -0.111 4.239 4.350 0.000 0.000 0.192 120 E C -0.182 176.522 176.600 0.174 0.000 0.984 120 E CA 0.879 57.410 56.400 0.219 0.000 0.806 120 E CB 0.256 30.030 29.700 0.123 0.000 0.750 120 E HN 0.375 nan 8.360 nan 0.000 0.458 121 N N 0.678 119.441 118.700 0.105 0.000 2.531 121 N HA 0.112 4.852 4.740 0.000 0.000 0.290 121 N C -1.005 174.477 175.510 -0.047 0.000 1.257 121 N CA -0.668 52.365 53.050 -0.029 0.000 0.863 121 N CB 1.276 39.758 38.487 -0.008 0.000 1.320 121 N HN 0.133 nan 8.380 nan 0.000 0.538 122 E N 0.511 120.661 120.200 -0.083 0.000 2.384 122 E HA -0.069 4.281 4.350 0.000 0.000 0.266 122 E C -0.838 175.783 176.600 0.035 0.000 1.012 122 E CA -0.239 56.138 56.400 -0.037 0.000 0.901 122 E CB 0.523 30.201 29.700 -0.036 0.000 0.967 122 E HN 0.287 nan 8.360 nan 0.000 0.435 123 D N 3.599 124.054 120.400 0.091 0.000 2.325 123 D HA -0.040 4.600 4.640 0.000 0.000 0.251 123 D C 0.123 176.516 176.300 0.156 0.000 1.196 123 D CA -0.378 53.722 54.000 0.167 0.000 0.866 123 D CB 0.898 41.882 40.800 0.308 0.000 1.101 123 D HN 0.508 nan 8.370 nan 0.000 0.476 124 D N 3.984 124.466 120.400 0.136 0.000 2.352 124 D HA -0.091 4.549 4.640 0.000 0.000 0.232 124 D C 1.282 177.665 176.300 0.138 0.000 1.055 124 D CA -0.057 54.016 54.000 0.121 0.000 0.891 124 D CB -0.527 40.340 40.800 0.111 0.000 0.897 124 D HN 0.586 nan 8.370 nan 0.000 0.529 125 L N -1.761 119.590 121.223 0.213 0.000 4.429 125 L HA -0.242 4.098 4.340 0.000 0.000 0.422 125 L C 1.353 178.285 176.870 0.104 0.000 1.149 125 L CA 0.247 55.175 54.840 0.146 0.000 0.972 125 L CB -2.196 39.905 42.059 0.069 0.000 2.059 125 L HN 0.429 nan 8.230 nan 0.000 0.870 126 G N -0.270 108.656 108.800 0.210 0.000 2.143 126 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 126 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 126 G C 0.710 175.643 174.900 0.054 0.000 0.981 126 G CA 0.561 45.741 45.100 0.133 0.000 0.665 126 G HN 0.551 nan 8.290 nan 0.000 0.528 127 R N -0.171 120.361 120.500 0.053 0.000 2.397 127 R HA 0.288 4.628 4.340 0.000 0.000 0.241 127 R C 2.459 178.763 176.300 0.007 0.000 0.914 127 R CA 0.487 56.599 56.100 0.020 0.000 1.071 127 R CB 0.309 30.621 30.300 0.020 0.000 1.116 127 R HN 0.281 nan 8.270 nan 0.000 0.524 128 G N 0.316 109.133 108.800 0.027 0.000 2.598 128 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 128 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 128 G C 1.071 175.864 174.900 -0.178 0.000 1.131 128 G CA 0.632 45.731 45.100 -0.001 0.000 0.785 128 G HN 0.419 nan 8.290 nan 0.000 0.539 129 G N -0.845 107.871 108.800 -0.140 0.000 2.179 129 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 129 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 129 G C 0.304 175.048 174.900 -0.260 0.000 0.977 129 G CA 0.352 45.330 45.100 -0.204 0.000 0.641 129 G HN 0.644 nan 8.290 nan 0.000 0.533 130 H N -0.173 118.894 119.070 -0.006 0.000 2.496 130 H HA 0.367 4.923 4.556 0.000 0.000 0.342 130 H C 1.269 176.587 175.328 -0.016 0.000 1.170 130 H CA 0.120 56.161 56.048 -0.011 0.000 1.274 130 H CB 1.343 31.097 29.762 -0.014 0.000 1.538 130 H HN 0.341 nan 8.280 nan 0.000 0.542 131 E N 1.537 121.807 120.200 0.116 0.000 2.085 131 E HA -0.137 4.213 4.350 0.000 0.000 0.194 131 E C 1.575 178.193 176.600 0.030 0.000 0.994 131 E CA 0.817 57.246 56.400 0.049 0.000 0.801 131 E CB 0.062 29.780 29.700 0.031 0.000 0.743 131 E HN 0.549 nan 8.360 nan 0.000 0.453 132 L N 0.692 121.933 121.223 0.030 0.000 2.265 132 L HA -0.142 4.198 4.340 0.000 0.000 0.215 132 L C 2.525 179.373 176.870 -0.038 0.000 1.117 132 L CA 0.667 55.490 54.840 -0.029 0.000 0.782 132 L CB -0.191 41.834 42.059 -0.057 0.000 0.914 132 L HN 0.132 nan 8.230 nan 0.000 0.441 133 S N -0.173 115.553 115.700 0.043 0.000 2.374 133 S HA -0.159 4.311 4.470 0.000 0.000 0.227 133 S C 1.719 176.343 174.600 0.040 0.000 1.037 133 S CA 1.257 59.489 58.200 0.053 0.000 1.024 133 S CB -0.112 63.143 63.200 0.092 0.000 0.861 133 S HN 0.315 nan 8.310 nan 0.000 0.456 134 K N 0.853 121.268 120.400 0.025 0.000 2.487 134 K HA 0.232 4.552 4.320 0.000 0.000 0.192 134 K C 1.208 177.820 176.600 0.020 0.000 1.027 134 K CA 0.222 56.527 56.287 0.030 0.000 1.054 134 K CB 0.112 32.615 32.500 0.006 0.000 0.824 134 K HN 0.312 nan 8.250 nan 0.000 0.510 135 V N -0.475 119.404 119.914 -0.058 0.000 2.948 135 V HA -0.041 4.079 4.120 0.000 0.000 0.234 135 V C 1.676 177.529 176.094 -0.402 0.000 1.205 135 V CA 1.464 63.699 62.300 -0.110 0.000 1.234 135 V CB 0.658 32.407 31.823 -0.123 0.000 1.020 135 V HN 0.340 nan 8.190 nan 0.000 0.491 136 T N -3.086 111.160 114.554 -0.513 0.000 3.043 136 T HA 0.380 4.730 4.350 0.000 0.000 0.272 136 T C 1.463 175.720 174.700 -0.738 0.000 0.990 136 T CA 0.943 62.612 62.100 -0.718 0.000 0.897 136 T CB 0.944 69.589 68.868 -0.371 0.000 1.111 136 T HN 1.085 nan 8.240 nan 0.000 0.529 137 G N 2.417 110.824 108.800 -0.655 0.000 2.162 137 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 137 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 137 G C 0.382 175.237 174.900 -0.076 0.000 0.976 137 G CA 0.410 45.376 45.100 -0.223 0.000 0.655 137 G HN 1.057 nan 8.290 nan 0.000 0.533 138 N N -1.767 116.859 118.700 -0.124 0.000 2.727 138 N HA -0.137 4.603 4.740 0.000 0.000 0.249 138 N C 1.268 176.738 175.510 -0.067 0.000 1.048 138 N CA 2.070 55.068 53.050 -0.087 0.000 0.714 138 N CB -1.201 37.253 38.487 -0.055 0.000 0.959 138 N HN 1.683 nan 8.380 nan 0.000 0.544 139 A N -0.277 122.488 122.820 -0.093 0.000 2.238 139 A HA 0.535 4.856 4.320 0.000 0.000 0.208 139 A C 1.693 179.292 177.584 0.024 0.000 1.177 139 A CA 1.240 53.242 52.037 -0.058 0.000 0.804 139 A CB -0.524 18.389 19.000 -0.145 0.000 0.823 139 A HN 1.577 nan 8.150 nan 0.000 0.482 140 G N -1.246 107.572 108.800 0.030 0.000 2.645 140 G HA2 0.167 4.127 3.960 0.000 0.000 0.239 140 G HA3 0.167 4.127 3.960 0.000 0.000 0.239 140 G C 0.596 175.640 174.900 0.240 0.000 1.331 140 G CA -0.261 44.898 45.100 0.098 0.000 0.890 140 G HN 1.487 nan 8.290 nan 0.000 0.572 141 G N -0.634 108.271 108.800 0.174 0.000 2.664 141 G HA2 0.458 4.418 3.960 0.000 0.000 0.242 141 G HA3 0.458 4.418 3.960 0.000 0.000 0.242 141 G C 0.353 175.332 174.900 0.133 0.000 1.225 141 G CA 0.037 45.227 45.100 0.150 0.000 0.849 141 G HN 0.745 nan 8.290 nan 0.000 0.581 142 R N 1.404 121.903 120.500 -0.003 0.000 2.205 142 R HA 0.224 4.564 4.340 0.000 0.000 0.342 142 R C 1.011 177.232 176.300 -0.131 0.000 1.058 142 R CA -0.418 55.562 56.100 -0.200 0.000 0.904 142 R CB 0.874 31.052 30.300 -0.203 0.000 1.089 142 R HN 0.435 nan 8.270 nan 0.000 0.471 143 L N 1.461 122.598 121.223 -0.142 0.000 2.095 143 L HA 0.118 4.458 4.340 0.000 0.000 0.204 143 L C 0.895 177.712 176.870 -0.089 0.000 1.080 143 L CA 0.800 55.582 54.840 -0.097 0.000 0.759 143 L CB 0.004 41.996 42.059 -0.112 0.000 0.914 143 L HN 0.600 nan 8.230 nan 0.000 0.439 144 A N -1.755 121.001 122.820 -0.107 0.000 2.606 144 A HA 0.664 4.984 4.320 0.000 0.000 0.293 144 A C -1.292 176.268 177.584 -0.040 0.000 1.082 144 A CA -0.649 51.361 52.037 -0.046 0.000 0.685 144 A CB 1.308 20.312 19.000 0.006 0.000 1.284 144 A HN 0.115 nan 8.150 nan 0.000 0.408 145 c N -0.798 117.799 118.600 -0.005 0.000 3.320 145 c HA 1.030 5.600 4.570 0.000 0.000 0.335 145 c C 0.275 174.387 174.090 0.036 0.000 1.430 145 c CA -0.256 56.076 56.329 0.005 0.000 1.271 145 c CB 1.543 44.020 42.510 -0.055 0.000 1.609 145 c HN 2.034 nan 8.230 nan 0.000 0.457 146 G N -0.367 108.462 108.800 0.049 0.000 2.632 146 G HA2 0.593 4.553 3.960 0.000 0.000 0.292 146 G HA3 0.593 4.553 3.960 0.000 0.000 0.292 146 G C -1.703 173.229 174.900 0.052 0.000 1.465 146 G CA -0.402 44.729 45.100 0.052 0.000 0.824 146 G HN 0.790 nan 8.290 nan 0.000 0.509 147 V N 0.293 120.231 119.914 0.041 0.000 2.649 147 V HA 0.382 4.502 4.120 0.000 0.000 0.292 147 V C 0.550 176.666 176.094 0.037 0.000 1.055 147 V CA -0.612 61.706 62.300 0.029 0.000 1.023 147 V CB 1.603 33.437 31.823 0.019 0.000 0.992 147 V HN 0.553 nan 8.190 nan 0.000 0.480 148 V N 4.012 123.929 119.914 0.006 0.000 2.408 148 V HA 0.532 4.652 4.120 0.000 0.000 0.267 148 V C 0.860 176.947 176.094 -0.013 0.000 1.047 148 V CA 0.120 62.420 62.300 -0.000 0.000 0.937 148 V CB 0.704 32.453 31.823 -0.123 0.000 0.999 148 V HN 1.022 nan 8.190 nan 0.000 0.472 149 G N 4.255 113.073 108.800 0.030 0.000 2.441 149 G HA2 0.656 4.616 3.960 0.000 0.000 0.334 149 G HA3 0.656 4.616 3.960 0.000 0.000 0.334 149 G C -0.643 174.274 174.900 0.028 0.000 1.161 149 G CA -0.974 44.138 45.100 0.021 0.000 0.935 149 G HN 0.614 nan 8.290 nan 0.000 0.488 150 L N 0.799 122.031 121.223 0.015 0.000 2.416 150 L HA 0.450 4.790 4.340 0.000 0.000 0.272 150 L C 0.881 177.774 176.870 0.038 0.000 1.161 150 L CA -0.264 54.588 54.840 0.021 0.000 0.845 150 L CB 0.973 43.039 42.059 0.011 0.000 1.119 150 L HN 0.590 nan 8.230 nan 0.000 0.464 151 A N 2.740 125.591 122.820 0.051 0.000 2.354 151 A HA 0.826 5.146 4.320 0.000 0.000 0.321 151 A C -0.152 177.457 177.584 0.042 0.000 1.125 151 A CA -0.530 51.539 52.037 0.053 0.000 0.799 151 A CB 1.316 20.362 19.000 0.076 0.000 1.293 151 A HN 0.767 nan 8.150 nan 0.000 0.452 152 A N 0.581 123.421 122.820 0.034 0.000 2.498 152 A HA 0.517 4.837 4.320 0.000 0.000 0.239 152 A C 0.350 177.952 177.584 0.030 0.000 1.068 152 A CA 0.652 52.706 52.037 0.027 0.000 0.766 152 A CB -0.235 18.777 19.000 0.020 0.000 1.003 152 A HN 0.983 nan 8.150 nan 0.000 0.497 153 E N 0.000 120.216 120.200 0.027 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.417 56.400 0.029 0.000 0.976 153 E CB 0.000 29.720 29.700 0.034 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440