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 3dxj_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 E N 0.874 121.081 120.200 0.012 0.000 2.432 3 E HA 0.443 4.793 4.350 0.000 0.000 0.272 3 E C -2.866 173.729 176.600 -0.009 0.000 0.937 3 E CA -1.314 55.086 56.400 0.000 0.000 0.812 3 E CB 1.520 31.221 29.700 0.001 0.000 1.377 3 E HN 0.328 nan 8.360 nan 0.000 0.399 4 P HA 0.117 nan 4.420 nan 0.000 0.268 4 P C 1.028 178.305 177.300 -0.038 0.000 1.205 4 P CA 0.551 63.638 63.100 -0.021 0.000 0.771 4 P CB 0.665 32.350 31.700 -0.025 0.000 0.858 5 G N 2.201 110.984 108.800 -0.028 0.000 2.238 5 G HA2 -0.401 3.559 3.960 0.000 0.000 0.270 5 G HA3 -0.401 3.559 3.960 0.000 0.000 0.270 5 G C 1.065 175.915 174.900 -0.083 0.000 0.977 5 G CA 0.568 45.644 45.100 -0.041 0.000 0.639 5 G HN 0.569 nan 8.290 nan 0.000 0.544 6 I N 1.526 122.036 120.570 -0.101 0.000 2.132 6 I HA -0.270 3.901 4.170 0.000 0.000 0.238 6 I C 2.259 178.216 176.117 -0.266 0.000 1.012 6 I CA 2.904 64.064 61.300 -0.235 0.000 1.288 6 I CB -0.412 37.564 38.000 -0.041 0.000 0.997 6 I HN 0.378 nan 8.210 nan 0.000 0.402 7 D N 0.278 120.789 120.400 0.184 0.000 2.108 7 D HA -0.291 4.350 4.640 0.000 0.000 0.190 7 D C 2.180 178.637 176.300 0.261 0.000 0.995 7 D CA 2.040 56.313 54.000 0.456 0.000 0.834 7 D CB -0.401 40.532 40.800 0.221 0.000 0.967 7 D HN 0.463 nan 8.370 nan 0.000 0.446 8 K N 0.769 121.219 120.400 0.083 0.000 2.113 8 K HA -0.171 4.149 4.320 0.000 0.000 0.208 8 K C 2.444 179.035 176.600 -0.015 0.000 1.047 8 K CA 0.815 57.124 56.287 0.037 0.000 0.928 8 K CB -0.216 32.290 32.500 0.009 0.000 0.716 8 K HN 0.106 nan 8.250 nan 0.000 0.446 9 L N -0.071 121.068 121.223 -0.139 0.000 2.042 9 L HA -0.195 4.145 4.340 0.000 0.000 0.210 9 L C 2.291 179.020 176.870 -0.235 0.000 1.076 9 L CA 1.493 56.182 54.840 -0.251 0.000 0.749 9 L CB -0.542 41.254 42.059 -0.439 0.000 0.893 9 L HN 0.161 nan 8.230 nan 0.000 0.432 10 F N -0.011 119.911 119.950 -0.048 0.000 2.102 10 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 10 F C 2.524 178.293 175.800 -0.053 0.000 1.105 10 F CA 1.039 58.999 58.000 -0.067 0.000 1.239 10 F CB -1.250 37.710 39.000 -0.067 0.000 0.991 10 F HN 0.046 nan 8.300 nan 0.000 0.474 11 G N -0.112 108.798 108.800 0.183 0.000 2.601 11 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 11 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 11 G C 1.138 176.077 174.900 0.065 0.000 1.132 11 G CA 0.595 45.754 45.100 0.099 0.000 0.761 11 G HN 0.363 nan 8.290 nan 0.000 0.550 12 M N 0.039 119.667 119.600 0.046 0.000 2.412 12 M HA 0.273 4.753 4.480 0.000 0.000 0.315 12 M C -0.297 176.011 176.300 0.013 0.000 1.092 12 M CA -0.054 55.279 55.300 0.055 0.000 0.974 12 M CB 1.314 33.949 32.600 0.059 0.000 1.437 12 M HN 0.052 nan 8.290 nan 0.000 0.524 13 V N -3.798 116.102 119.914 -0.024 0.000 3.114 13 V HA 0.445 4.565 4.120 0.000 0.000 0.308 13 V C 0.040 176.120 176.094 -0.022 0.000 1.168 13 V CA -0.865 61.382 62.300 -0.087 0.000 1.015 13 V CB 1.699 33.418 31.823 -0.174 0.000 1.050 13 V HN 0.289 nan 8.190 nan 0.000 0.433 14 D N 0.735 121.120 120.400 -0.024 0.000 2.183 14 D HA 0.018 4.659 4.640 0.000 0.000 0.205 14 D C 0.942 177.230 176.300 -0.019 0.000 0.962 14 D CA 0.972 54.969 54.000 -0.003 0.000 0.849 14 D CB 0.686 41.493 40.800 0.013 0.000 0.978 14 D HN 0.578 nan 8.370 nan 0.000 0.488 15 S N -0.232 115.447 115.700 -0.036 0.000 2.502 15 S HA 0.251 4.721 4.470 0.000 0.000 0.304 15 S C 0.669 175.208 174.600 -0.102 0.000 1.097 15 S CA -0.839 57.330 58.200 -0.051 0.000 1.045 15 S CB 2.400 65.606 63.200 0.010 0.000 1.019 15 S HN 0.144 nan 8.310 nan 0.000 0.481 16 K N 3.503 123.772 120.400 -0.219 0.000 2.001 16 K HA -0.229 4.091 4.320 0.000 0.000 0.223 16 K C 0.992 177.437 176.600 -0.258 0.000 1.055 16 K CA 2.467 58.583 56.287 -0.284 0.000 0.965 16 K CB -0.601 31.505 32.500 -0.657 0.000 0.730 16 K HN 0.791 nan 8.250 nan 0.000 0.449 17 Y N 0.723 121.042 120.300 0.031 0.000 2.193 17 Y HA -0.233 4.317 4.550 0.000 0.000 0.285 17 Y C 2.664 178.552 175.900 -0.020 0.000 1.166 17 Y CA 1.785 59.891 58.100 0.009 0.000 1.181 17 Y CB -0.867 37.596 38.460 0.005 0.000 0.976 17 Y HN 0.238 nan 8.280 nan 0.000 0.520 18 R N 0.352 120.891 120.500 0.064 0.000 2.136 18 R HA -0.272 4.068 4.340 0.000 0.000 0.242 18 R C 2.254 178.505 176.300 -0.081 0.000 1.131 18 R CA 2.131 58.219 56.100 -0.020 0.000 0.937 18 R CB -0.812 29.438 30.300 -0.083 0.000 0.863 18 R HN 0.368 nan 8.270 nan 0.000 0.435 19 L N 1.042 122.190 121.223 -0.125 0.000 1.991 19 L HA -0.260 4.080 4.340 0.000 0.000 0.221 19 L C 1.888 178.705 176.870 -0.089 0.000 1.079 19 L CA 2.680 57.425 54.840 -0.158 0.000 0.778 19 L CB -1.374 40.588 42.059 -0.161 0.000 0.893 19 L HN 0.338 nan 8.230 nan 0.000 0.437 20 T N -0.233 114.304 114.554 -0.028 0.000 2.469 20 T HA -0.301 4.049 4.350 0.000 0.000 0.254 20 T C 1.893 176.593 174.700 -0.000 0.000 1.214 20 T CA 2.764 64.869 62.100 0.008 0.000 1.202 20 T CB -1.011 67.902 68.868 0.075 0.000 0.864 20 T HN 0.264 nan 8.240 nan 0.000 0.408 21 V N 1.326 121.250 119.914 0.016 0.000 2.240 21 V HA -0.298 3.822 4.120 0.000 0.000 0.257 21 V C 2.573 178.662 176.094 -0.007 0.000 1.067 21 V CA 2.398 64.703 62.300 0.008 0.000 1.067 21 V CB -1.425 30.405 31.823 0.011 0.000 0.683 21 V HN 0.391 nan 8.190 nan 0.000 0.461 22 V N -0.129 119.767 119.914 -0.029 0.000 2.250 22 V HA -0.380 3.740 4.120 0.000 0.000 0.250 22 V C 2.257 178.343 176.094 -0.013 0.000 1.039 22 V CA 2.898 65.181 62.300 -0.027 0.000 1.042 22 V CB -1.067 30.701 31.823 -0.093 0.000 0.673 22 V HN 0.442 nan 8.190 nan 0.000 0.477 23 V N 0.704 120.603 119.914 -0.025 0.000 2.233 23 V HA -0.419 3.701 4.120 0.000 0.000 0.256 23 V C 2.622 178.712 176.094 -0.007 0.000 1.069 23 V CA 3.031 65.323 62.300 -0.013 0.000 1.054 23 V CB -2.041 29.771 31.823 -0.019 0.000 0.664 23 V HN 0.702 nan 8.190 nan 0.000 0.453 24 A N 0.436 123.254 122.820 -0.004 0.000 1.873 24 A HA -0.401 3.919 4.320 0.000 0.000 0.219 24 A C 2.238 179.816 177.584 -0.010 0.000 1.269 24 A CA 3.178 55.214 52.037 -0.002 0.000 0.671 24 A CB -0.865 18.137 19.000 0.004 0.000 0.842 24 A HN 0.655 nan 8.150 nan 0.000 0.460 25 K N -1.406 118.989 120.400 -0.008 0.000 2.074 25 K HA -0.255 4.065 4.320 0.000 0.000 0.209 25 K C 2.326 178.908 176.600 -0.031 0.000 1.048 25 K CA 1.753 58.032 56.287 -0.012 0.000 0.926 25 K CB -0.241 32.258 32.500 -0.001 0.000 0.713 25 K HN 0.401 nan 8.250 nan 0.000 0.444 26 R N 1.458 121.939 120.500 -0.032 0.000 2.083 26 R HA -0.128 4.212 4.340 0.000 0.000 0.237 26 R C 2.002 178.243 176.300 -0.098 0.000 1.137 26 R CA 1.934 57.998 56.100 -0.061 0.000 0.951 26 R CB -0.949 29.329 30.300 -0.037 0.000 0.851 26 R HN 0.215 nan 8.270 nan 0.000 0.434 27 A N 0.637 123.415 122.820 -0.070 0.000 1.848 27 A HA -0.327 3.993 4.320 0.000 0.000 0.217 27 A C 2.034 179.551 177.584 -0.111 0.000 1.220 27 A CA 2.194 54.176 52.037 -0.092 0.000 0.645 27 A CB -1.060 17.921 19.000 -0.032 0.000 0.842 27 A HN 0.605 nan 8.150 nan 0.000 0.451 28 Q N -0.459 119.306 119.800 -0.058 0.000 1.928 28 Q HA -0.396 3.944 4.340 0.000 0.000 0.223 28 Q C 2.389 178.362 176.000 -0.044 0.000 1.042 28 Q CA 2.832 58.611 55.803 -0.039 0.000 0.892 28 Q CB -0.624 28.103 28.738 -0.018 0.000 1.001 28 Q HN 0.941 nan 8.270 nan 0.000 0.419 29 Q N 0.299 120.078 119.800 -0.035 0.000 2.062 29 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 29 Q C 2.048 178.008 176.000 -0.067 0.000 0.996 29 Q CA 1.846 57.650 55.803 0.001 0.000 0.859 29 Q CB -0.575 28.113 28.738 -0.083 0.000 0.920 29 Q HN 0.378 nan 8.270 nan 0.000 0.415 30 L N 0.542 121.631 121.223 -0.222 0.000 2.447 30 L HA -0.065 4.275 4.340 0.000 0.000 0.225 30 L C 1.780 178.312 176.870 -0.563 0.000 1.148 30 L CA 1.346 55.929 54.840 -0.428 0.000 0.808 30 L CB -0.251 41.528 42.059 -0.468 0.000 0.928 30 L HN 0.338 nan 8.230 nan 0.000 0.448 31 L N -1.749 119.303 121.223 -0.285 0.000 2.265 31 L HA 0.019 4.359 4.340 0.000 0.000 0.195 31 L C 2.404 179.246 176.870 -0.047 0.000 1.083 31 L CA 0.300 55.044 54.840 -0.159 0.000 0.798 31 L CB -0.492 41.532 42.059 -0.060 0.000 0.989 31 L HN 0.019 nan 8.230 nan 0.000 0.472 32 R N -0.085 120.404 120.500 -0.018 0.000 2.276 32 R HA -0.151 4.189 4.340 0.000 0.000 0.243 32 R C 0.324 176.486 176.300 -0.230 0.000 1.161 32 R CA 0.920 56.973 56.100 -0.078 0.000 1.007 32 R CB -0.445 29.828 30.300 -0.046 0.000 0.867 32 R HN 0.530 nan 8.270 nan 0.000 0.472 33 H N -0.337 118.678 119.070 -0.092 0.000 2.500 33 H HA 0.205 4.762 4.556 0.000 0.000 0.243 33 H C 1.126 176.432 175.328 -0.037 0.000 1.318 33 H CA -0.032 55.980 56.048 -0.060 0.000 1.077 33 H CB 0.521 30.216 29.762 -0.112 0.000 1.748 33 H HN 0.362 nan 8.280 nan 0.000 0.556 34 G N 1.073 109.930 108.800 0.096 0.000 2.634 34 G HA2 -0.378 3.582 3.960 0.000 0.000 0.309 34 G HA3 -0.378 3.582 3.960 0.000 0.000 0.309 34 G C 0.157 175.226 174.900 0.282 0.000 1.265 34 G CA 1.056 46.268 45.100 0.187 0.000 0.998 34 G HN 0.423 nan 8.290 nan 0.000 0.551 35 F N 0.867 120.756 119.950 -0.100 0.000 2.915 35 F HA 0.338 4.865 4.527 -0.000 0.000 0.347 35 F C 2.065 177.822 175.800 -0.072 0.000 1.104 35 F CA 0.219 58.115 58.000 -0.173 0.000 1.126 35 F CB 0.437 39.238 39.000 -0.333 0.000 1.145 35 F HN 0.183 nan 8.300 nan 0.000 0.541 36 K N 0.890 121.383 120.400 0.155 0.000 2.362 36 K HA -0.163 4.158 4.320 0.000 0.000 0.202 36 K C 1.050 177.709 176.600 0.097 0.000 1.045 36 K CA 1.252 57.673 56.287 0.224 0.000 0.936 36 K CB -1.002 31.723 32.500 0.374 0.000 0.747 36 K HN 0.571 nan 8.250 nan 0.000 0.467 37 N N 0.379 118.840 118.700 -0.398 0.000 2.166 37 N HA -0.118 4.622 4.740 0.000 0.000 0.186 37 N C 1.058 176.388 175.510 -0.299 0.000 1.019 37 N CA 0.498 53.013 53.050 -0.892 0.000 0.856 37 N CB -0.388 37.586 38.487 -0.855 0.000 0.993 37 N HN 0.048 nan 8.380 nan 0.000 0.426 38 T N 0.451 114.944 114.554 -0.101 0.000 2.752 38 T HA -0.104 4.246 4.350 0.000 0.000 0.356 38 T C 0.477 175.219 174.700 0.070 0.000 1.067 38 T CA 0.309 62.441 62.100 0.052 0.000 1.124 38 T CB 0.373 69.389 68.868 0.248 0.000 1.058 38 T HN -0.016 nan 8.240 nan 0.000 0.532 39 V N 4.824 124.783 119.914 0.074 0.000 2.759 39 V HA 0.512 4.632 4.120 0.000 0.000 0.342 39 V C -0.320 175.810 176.094 0.059 0.000 1.228 39 V CA -0.545 61.792 62.300 0.062 0.000 1.302 39 V CB -0.188 31.657 31.823 0.037 0.000 1.496 39 V HN 0.663 nan 8.190 nan 0.000 0.628 40 L N 1.060 122.331 121.223 0.079 0.000 2.556 40 L HA 0.564 4.904 4.340 0.000 0.000 0.257 40 L C -0.168 176.743 176.870 0.068 0.000 0.955 40 L CA -0.595 54.277 54.840 0.053 0.000 0.850 40 L CB 2.390 44.462 42.059 0.021 0.000 1.398 40 L HN 0.496 nan 8.230 nan 0.000 0.412 41 E N 4.547 124.772 120.200 0.041 0.000 2.376 41 E HA 0.345 4.695 4.350 0.000 0.000 0.254 41 E C -2.154 174.465 176.600 0.032 0.000 1.213 41 E CA -1.238 55.188 56.400 0.044 0.000 0.945 41 E CB 0.430 30.146 29.700 0.027 0.000 1.057 41 E HN 0.539 nan 8.360 nan 0.000 0.479 42 P HA -0.293 nan 4.420 nan 0.000 0.215 42 P C 1.396 178.689 177.300 -0.012 0.000 1.157 42 P CA 1.808 64.924 63.100 0.027 0.000 0.868 42 P CB 0.001 31.722 31.700 0.034 0.000 0.788 43 E N 0.396 120.588 120.200 -0.014 0.000 2.095 43 E HA -0.212 4.139 4.350 0.000 0.000 0.212 43 E C 0.258 176.827 176.600 -0.052 0.000 1.044 43 E CA 1.285 57.668 56.400 -0.029 0.000 0.857 43 E CB -0.187 29.499 29.700 -0.022 0.000 0.764 43 E HN 0.176 nan 8.360 nan 0.000 0.462 44 E N 0.946 121.110 120.200 -0.060 0.000 2.055 44 E HA 0.326 4.676 4.350 0.000 0.000 0.274 44 E C -0.748 175.756 176.600 -0.161 0.000 0.949 44 E CA -0.013 56.328 56.400 -0.098 0.000 0.775 44 E CB 1.209 30.860 29.700 -0.081 0.000 1.097 44 E HN 0.197 nan 8.360 nan 0.000 0.404 45 R N 2.662 123.027 120.500 -0.224 0.000 2.561 45 R HA 0.306 4.646 4.340 0.000 0.000 0.266 45 R C -2.760 173.281 176.300 -0.432 0.000 1.091 45 R CA -1.946 53.906 56.100 -0.413 0.000 0.927 45 R CB 2.008 32.160 30.300 -0.248 0.000 1.240 45 R HN 0.159 nan 8.270 nan 0.000 0.449 46 P HA -0.020 nan 4.420 nan 0.000 0.262 46 P C -0.665 176.559 177.300 -0.127 0.000 1.182 46 P CA 0.283 63.126 63.100 -0.427 0.000 0.761 46 P CB 0.615 31.922 31.700 -0.655 0.000 0.795 47 K N 2.895 123.268 120.400 -0.045 0.000 2.208 47 K HA 0.756 5.076 4.320 0.000 0.000 0.240 47 K C -0.149 176.498 176.600 0.079 0.000 1.088 47 K CA -0.729 55.576 56.287 0.030 0.000 0.902 47 K CB 1.236 33.727 32.500 -0.016 0.000 1.355 47 K HN 0.414 nan 8.250 nan 0.000 0.526 48 M N 0.627 120.296 119.600 0.115 0.000 2.523 48 M HA 0.145 4.625 4.480 0.000 0.000 0.287 48 M C -1.633 174.786 176.300 0.199 0.000 1.160 48 M CA -0.320 55.065 55.300 0.143 0.000 0.902 48 M CB 2.956 35.652 32.600 0.160 0.000 1.752 48 M HN 0.317 nan 8.290 nan 0.000 0.504 49 Q N 1.997 121.886 119.800 0.149 0.000 2.636 49 Q HA 0.382 4.722 4.340 0.000 0.000 0.233 49 Q C -0.872 175.229 176.000 0.168 0.000 1.143 49 Q CA -0.387 55.513 55.803 0.162 0.000 0.969 49 Q CB 0.954 29.741 28.738 0.082 0.000 1.185 49 Q HN 0.612 nan 8.270 nan 0.000 0.546 50 T N -1.974 112.730 114.554 0.250 0.000 2.861 50 T HA 0.528 4.878 4.350 0.000 0.000 0.287 50 T C 0.210 174.968 174.700 0.096 0.000 1.003 50 T CA -0.856 61.297 62.100 0.089 0.000 0.977 50 T CB 0.907 69.748 68.868 -0.046 0.000 0.996 50 T HN 0.579 nan 8.240 nan 0.000 0.448 51 L N 0.994 122.243 121.223 0.043 0.000 3.548 51 L HA -0.171 4.169 4.340 0.000 0.000 0.443 51 L C 0.294 177.281 176.870 0.196 0.000 1.286 51 L CA 0.350 55.224 54.840 0.056 0.000 0.863 51 L CB -1.742 40.276 42.059 -0.070 0.000 1.734 51 L HN 1.053 nan 8.230 nan 0.000 0.873 52 E N -1.021 119.275 120.200 0.160 0.000 2.273 52 E HA -0.086 4.264 4.350 0.000 0.000 0.177 52 E C 0.739 177.435 176.600 0.160 0.000 1.511 52 E CA 0.808 57.288 56.400 0.134 0.000 0.675 52 E CB -0.996 28.755 29.700 0.084 0.000 1.094 52 E HN 0.775 nan 8.360 nan 0.000 0.348 53 G N 0.030 108.941 108.800 0.184 0.000 2.320 53 G HA2 0.434 4.394 3.960 0.000 0.000 0.296 53 G HA3 0.434 4.394 3.960 0.000 0.000 0.296 53 G C -1.438 173.316 174.900 -0.244 0.000 1.306 53 G CA -1.103 43.938 45.100 -0.099 0.000 0.836 53 G HN 0.103 nan 8.290 nan 0.000 0.517 54 L N 0.219 121.032 121.223 -0.684 0.000 2.325 54 L HA 0.738 5.078 4.340 0.000 0.000 0.281 54 L C -1.240 175.193 176.870 -0.728 0.000 1.004 54 L CA -0.578 53.996 54.840 -0.444 0.000 0.823 54 L CB 1.339 43.258 42.059 -0.234 0.000 1.236 54 L HN 0.373 nan 8.230 nan 0.000 0.415 55 F N 0.404 120.363 119.950 0.015 0.000 2.561 55 F HA 0.344 4.871 4.527 -0.000 0.000 0.313 55 F C 0.129 175.956 175.800 0.044 0.000 1.126 55 F CA -1.465 56.549 58.000 0.023 0.000 0.918 55 F CB 1.029 40.036 39.000 0.013 0.000 1.199 55 F HN 0.372 nan 8.300 nan 0.000 0.444 56 D N 2.161 122.697 120.400 0.226 0.000 2.973 56 D HA -0.157 4.483 4.640 0.000 0.000 0.214 56 D C -0.028 176.437 176.300 0.274 0.000 1.079 56 D CA 0.890 55.048 54.000 0.263 0.000 0.797 56 D CB 0.588 41.581 40.800 0.322 0.000 1.168 56 D HN 0.540 nan 8.370 nan 0.000 0.515 57 D N 2.980 123.588 120.400 0.346 0.000 2.350 57 D HA 0.046 4.686 4.640 0.000 0.000 0.249 57 D C -1.798 174.778 176.300 0.460 0.000 1.119 57 D CA -1.527 52.677 54.000 0.341 0.000 0.886 57 D CB 1.600 42.568 40.800 0.279 0.000 1.195 57 D HN 0.114 nan 8.370 nan 0.000 0.437 58 P HA 0.000 nan 4.420 nan 0.000 0.259 58 P C 0.382 177.724 177.300 0.071 0.000 1.233 58 P CA -0.191 62.875 63.100 -0.057 0.000 0.827 58 P CB 0.217 31.856 31.700 -0.103 0.000 1.154 59 N N 1.432 120.258 118.700 0.210 0.000 2.454 59 N HA 0.029 4.769 4.740 0.000 0.000 0.285 59 N C 1.322 177.017 175.510 0.307 0.000 1.233 59 N CA 0.301 53.477 53.050 0.209 0.000 1.036 59 N CB 0.429 39.023 38.487 0.178 0.000 1.423 59 N HN -0.102 nan 8.380 nan 0.000 0.495 60 A N 4.350 127.298 122.820 0.213 0.000 1.916 60 A HA -0.327 3.993 4.320 0.000 0.000 0.224 60 A C 1.866 179.591 177.584 0.235 0.000 1.366 60 A CA 2.138 54.277 52.037 0.169 0.000 0.692 60 A CB -0.639 18.384 19.000 0.037 0.000 0.841 60 A HN 0.708 nan 8.150 nan 0.000 0.480 61 E N -0.596 119.699 120.200 0.159 0.000 2.055 61 E HA -0.191 4.159 4.350 0.000 0.000 0.209 61 E C 2.098 178.796 176.600 0.164 0.000 1.036 61 E CA 1.949 58.422 56.400 0.122 0.000 0.849 61 E CB -1.392 28.358 29.700 0.084 0.000 0.767 61 E HN 0.701 nan 8.360 nan 0.000 0.461 62 T N 0.258 114.933 114.554 0.202 0.000 2.594 62 T HA -0.266 4.084 4.350 0.000 0.000 0.266 62 T C 1.573 176.365 174.700 0.154 0.000 1.070 62 T CA 2.078 64.275 62.100 0.161 0.000 1.166 62 T CB -0.824 68.165 68.868 0.202 0.000 0.862 62 T HN 0.253 nan 8.240 nan 0.000 0.436 63 W N 1.493 122.834 121.300 0.069 0.000 2.329 63 W HA 0.062 4.722 4.660 0.001 0.000 0.324 63 W C 2.999 179.525 176.519 0.013 0.000 1.222 63 W CA 0.846 58.231 57.345 0.067 0.000 1.270 63 W CB -1.488 28.052 29.460 0.133 0.000 1.167 63 W HN 0.332 nan 8.180 nan 0.000 0.467 64 A N 0.357 123.327 122.820 0.250 0.000 1.870 64 A HA -0.344 3.976 4.320 0.000 0.000 0.219 64 A C 2.047 179.669 177.584 0.064 0.000 1.224 64 A CA 2.959 55.059 52.037 0.106 0.000 0.650 64 A CB -1.242 17.793 19.000 0.059 0.000 0.836 64 A HN 0.300 nan 8.150 nan 0.000 0.454 65 M N -1.025 118.604 119.600 0.048 0.000 2.151 65 M HA -0.264 4.217 4.480 0.000 0.000 0.256 65 M C 2.242 178.538 176.300 -0.006 0.000 1.072 65 M CA 2.178 57.479 55.300 0.002 0.000 1.090 65 M CB -0.801 31.794 32.600 -0.009 0.000 1.294 65 M HN 0.301 nan 8.290 nan 0.000 0.415 66 K N 0.733 121.128 120.400 -0.009 0.000 2.001 66 K HA -0.168 4.152 4.320 0.000 0.000 0.214 66 K C 1.721 178.312 176.600 -0.015 0.000 1.050 66 K CA 1.696 57.962 56.287 -0.036 0.000 0.934 66 K CB -0.958 31.489 32.500 -0.089 0.000 0.718 66 K HN 0.544 nan 8.250 nan 0.000 0.443 67 E N 0.923 121.131 120.200 0.012 0.000 2.048 67 E HA -0.216 4.134 4.350 0.000 0.000 0.202 67 E C 2.320 178.934 176.600 0.023 0.000 1.021 67 E CA 1.354 57.769 56.400 0.024 0.000 0.825 67 E CB -0.478 29.250 29.700 0.047 0.000 0.756 67 E HN 0.192 nan 8.360 nan 0.000 0.454 68 L N 0.862 122.103 121.223 0.030 0.000 2.034 68 L HA -0.293 4.047 4.340 0.000 0.000 0.217 68 L C 2.688 179.577 176.870 0.032 0.000 1.077 68 L CA 1.283 56.150 54.840 0.045 0.000 0.769 68 L CB -0.669 41.408 42.059 0.031 0.000 0.890 68 L HN 0.195 nan 8.230 nan 0.000 0.435 69 L N -0.543 120.684 121.223 0.006 0.000 1.997 69 L HA -0.190 4.150 4.340 0.000 0.000 0.216 69 L C 1.434 178.308 176.870 0.006 0.000 1.074 69 L CA 1.590 56.428 54.840 -0.002 0.000 0.763 69 L CB -1.228 40.820 42.059 -0.018 0.000 0.890 69 L HN 0.457 nan 8.230 nan 0.000 0.434 70 T N -1.548 113.008 114.554 0.003 0.000 2.752 70 T HA 0.225 4.575 4.350 0.000 0.000 0.295 70 T C 1.195 175.902 174.700 0.012 0.000 0.923 70 T CA -0.135 61.967 62.100 0.004 0.000 1.112 70 T CB 1.240 70.107 68.868 -0.000 0.000 0.884 70 T HN 0.336 nan 8.240 nan 0.000 0.525 71 G N 3.169 111.974 108.800 0.010 0.000 2.736 71 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 71 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 71 G C 1.160 176.058 174.900 -0.004 0.000 1.158 71 G CA -0.341 44.763 45.100 0.007 0.000 0.801 71 G HN 0.843 nan 8.290 nan 0.000 0.528 72 R N -0.955 119.546 120.500 0.003 0.000 2.514 72 R HA 0.214 4.554 4.340 0.000 0.000 0.216 72 R C -0.414 175.887 176.300 0.001 0.000 1.295 72 R CA -0.010 56.092 56.100 0.002 0.000 1.246 72 R CB -0.306 30.000 30.300 0.011 0.000 1.057 72 R HN 0.305 nan 8.270 nan 0.000 0.490 73 L N -0.946 120.274 121.223 -0.006 0.000 2.582 73 L HA 0.397 4.737 4.340 0.000 0.000 0.257 73 L C -1.447 175.389 176.870 -0.056 0.000 0.974 73 L CA -1.237 53.598 54.840 -0.008 0.000 0.851 73 L CB 2.499 44.576 42.059 0.029 0.000 1.424 73 L HN -0.106 nan 8.230 nan 0.000 0.412 74 V N 0.603 120.467 119.914 -0.083 0.000 2.686 74 V HA 0.745 4.865 4.120 0.000 0.000 0.306 74 V C -0.438 175.562 176.094 -0.157 0.000 1.065 74 V CA -0.588 61.568 62.300 -0.241 0.000 0.894 74 V CB 1.133 32.816 31.823 -0.234 0.000 1.004 74 V HN 0.807 nan 8.190 nan 0.000 0.424 75 F N 2.164 122.109 119.950 -0.007 0.000 2.635 75 F HA 1.133 5.660 4.527 0.000 0.000 0.362 75 F C 0.583 176.382 175.800 -0.002 0.000 1.182 75 F CA -0.907 57.089 58.000 -0.006 0.000 1.119 75 F CB 0.470 39.467 39.000 -0.005 0.000 1.713 75 F HN 1.251 nan 8.300 nan 0.000 0.512 76 G N -0.341 108.730 108.800 0.452 0.000 2.321 76 G HA2 0.205 4.165 3.960 0.000 0.000 0.339 76 G HA3 0.205 4.165 3.960 0.000 0.000 0.339 76 G C -0.550 174.456 174.900 0.176 0.000 1.518 76 G CA -0.224 45.031 45.100 0.259 0.000 0.994 76 G HN 0.842 nan 8.290 nan 0.000 0.668 77 E N 0.293 120.570 120.200 0.128 0.000 2.007 77 E HA -0.095 4.255 4.350 0.000 0.000 0.194 77 E C 1.053 177.689 176.600 0.060 0.000 0.999 77 E CA 1.952 58.402 56.400 0.082 0.000 0.811 77 E CB 0.053 29.791 29.700 0.064 0.000 0.762 77 E HN 0.579 nan 8.360 nan 0.000 0.450 78 N N -0.411 118.317 118.700 0.047 0.000 2.623 78 N HA 0.164 4.904 4.740 0.000 0.000 0.256 78 N C -0.259 175.266 175.510 0.025 0.000 1.045 78 N CA -0.090 52.979 53.050 0.033 0.000 0.863 78 N CB 0.613 39.115 38.487 0.025 0.000 1.182 78 N HN 0.108 nan 8.380 nan 0.000 0.523 79 L N 1.554 122.791 121.223 0.024 0.000 2.189 79 L HA 0.334 4.674 4.340 0.000 0.000 0.199 79 L C 0.699 177.573 176.870 0.006 0.000 1.074 79 L CA 0.339 55.185 54.840 0.011 0.000 0.783 79 L CB -0.287 41.777 42.059 0.008 0.000 0.955 79 L HN 0.447 nan 8.230 nan 0.000 0.460 80 V N -4.737 115.183 119.914 0.009 0.000 3.202 80 V HA 0.580 4.700 4.120 0.000 0.000 0.306 80 V C -2.684 173.416 176.094 0.010 0.000 1.283 80 V CA -2.034 60.270 62.300 0.007 0.000 1.065 80 V CB 0.711 32.537 31.823 0.005 0.000 1.079 80 V HN -0.090 nan 8.190 nan 0.000 0.448 81 P HA 0.250 nan 4.420 nan 0.000 0.265 81 P C 0.710 178.016 177.300 0.011 0.000 1.193 81 P CA 0.190 63.296 63.100 0.009 0.000 0.765 81 P CB 0.382 32.087 31.700 0.008 0.000 0.823 82 E N 1.160 121.367 120.200 0.012 0.000 2.197 82 E HA -0.286 4.064 4.350 0.000 0.000 0.205 82 E C 0.414 177.023 176.600 0.015 0.000 1.029 82 E CA 1.887 58.295 56.400 0.013 0.000 0.828 82 E CB -0.150 29.557 29.700 0.012 0.000 0.737 82 E HN 0.562 nan 8.360 nan 0.000 0.464 83 D N -1.509 118.900 120.400 0.015 0.000 2.454 83 D HA 0.066 4.707 4.640 0.000 0.000 0.214 83 D C 1.546 177.858 176.300 0.021 0.000 1.088 83 D CA -0.108 53.903 54.000 0.019 0.000 0.855 83 D CB 0.184 40.994 40.800 0.018 0.000 1.025 83 D HN -0.040 nan 8.370 nan 0.000 0.502 84 R N 0.960 121.471 120.500 0.017 0.000 2.117 84 R HA -0.165 4.176 4.340 0.000 0.000 0.243 84 R C 1.727 178.039 176.300 0.020 0.000 1.143 84 R CA 1.219 57.329 56.100 0.017 0.000 0.968 84 R CB -0.353 29.954 30.300 0.012 0.000 0.863 84 R HN 0.228 nan 8.270 nan 0.000 0.444 85 L N -0.166 121.067 121.223 0.018 0.000 1.915 85 L HA -0.258 4.082 4.340 0.000 0.000 0.225 85 L C 2.401 179.289 176.870 0.031 0.000 1.084 85 L CA 1.677 56.526 54.840 0.015 0.000 0.788 85 L CB -1.463 40.600 42.059 0.007 0.000 0.892 85 L HN 0.126 nan 8.230 nan 0.000 0.434 86 Q N 0.577 120.404 119.800 0.046 0.000 2.084 86 Q HA -0.356 3.984 4.340 0.000 0.000 0.215 86 Q C 2.137 178.193 176.000 0.093 0.000 1.020 86 Q CA 2.610 58.466 55.803 0.090 0.000 0.887 86 Q CB -0.595 28.188 28.738 0.075 0.000 0.975 86 Q HN 0.519 nan 8.270 nan 0.000 0.413 87 K N 0.732 121.168 120.400 0.059 0.000 1.980 87 K HA -0.270 4.050 4.320 0.000 0.000 0.231 87 K C 1.914 178.548 176.600 0.055 0.000 1.018 87 K CA 1.929 58.245 56.287 0.050 0.000 1.063 87 K CB -0.208 32.311 32.500 0.032 0.000 0.731 87 K HN 0.135 nan 8.250 nan 0.000 0.456 88 E N 0.458 120.681 120.200 0.039 0.000 2.136 88 E HA -0.291 4.059 4.350 0.000 0.000 0.202 88 E C 2.009 178.643 176.600 0.056 0.000 1.019 88 E CA 2.022 58.441 56.400 0.033 0.000 0.819 88 E CB -0.438 29.275 29.700 0.022 0.000 0.739 88 E HN 0.560 nan 8.360 nan 0.000 0.458 89 M N 0.578 120.222 119.600 0.074 0.000 2.229 89 M HA -0.147 4.333 4.480 0.000 0.000 0.264 89 M C 1.772 178.203 176.300 0.219 0.000 1.063 89 M CA 1.449 56.811 55.300 0.104 0.000 1.114 89 M CB 0.121 32.706 32.600 -0.026 0.000 1.387 89 M HN -0.014 nan 8.290 nan 0.000 0.420 90 E N -0.575 119.756 120.200 0.217 0.000 2.358 90 E HA -0.112 4.238 4.350 0.000 0.000 0.195 90 E C 1.886 178.576 176.600 0.149 0.000 1.010 90 E CA 0.491 57.036 56.400 0.241 0.000 0.856 90 E CB 0.217 30.007 29.700 0.150 0.000 0.795 90 E HN 0.582 nan 8.360 nan 0.000 0.504 91 R N 0.451 121.006 120.500 0.092 0.000 2.048 91 R HA 0.016 4.357 4.340 0.000 0.000 0.224 91 R C 2.469 178.758 176.300 -0.018 0.000 1.163 91 R CA 0.852 56.970 56.100 0.031 0.000 0.956 91 R CB -0.357 29.947 30.300 0.006 0.000 0.849 91 R HN 0.070 nan 8.270 nan 0.000 0.435 92 I N 0.127 120.647 120.570 -0.084 0.000 2.113 92 I HA -0.276 3.894 4.170 0.000 0.000 0.242 92 I C 0.308 176.152 176.117 -0.455 0.000 1.064 92 I CA 1.438 62.521 61.300 -0.361 0.000 1.320 92 I CB -0.308 37.347 38.000 -0.576 0.000 1.028 92 I HN 0.135 nan 8.210 nan 0.000 0.406 93 Y N -0.242 120.097 120.300 0.065 0.000 2.686 93 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 93 Y C -1.884 174.100 175.900 0.141 0.000 0.996 93 Y CA -2.919 55.239 58.100 0.097 0.000 1.293 93 Y CB -0.091 38.429 38.460 0.100 0.000 1.092 93 Y HN -0.120 nan 8.280 nan 0.000 0.524 94 P HA -0.201 nan 4.420 nan 0.000 0.217 94 P C 1.476 178.824 177.300 0.081 0.000 1.148 94 P CA 2.388 65.555 63.100 0.112 0.000 0.834 94 P CB 0.347 32.085 31.700 0.063 0.000 0.783 95 G N -0.911 107.957 108.800 0.112 0.000 2.672 95 G HA2 -0.425 3.535 3.960 0.000 0.000 0.332 95 G HA3 -0.425 3.535 3.960 0.000 0.000 0.332 95 G C 0.218 175.119 174.900 0.002 0.000 1.213 95 G CA 0.871 45.998 45.100 0.045 0.000 0.980 95 G HN 0.488 nan 8.290 nan 0.000 0.548 96 E N 0.000 120.170 120.200 -0.050 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 96 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440