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 2ppb_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 E N 0.666 120.829 120.200 -0.062 0.000 2.250 3 E HA 0.588 4.938 4.350 0.000 0.000 0.265 3 E C -2.532 174.017 176.600 -0.085 0.000 1.033 3 E CA -1.921 54.437 56.400 -0.069 0.000 0.888 3 E CB -0.213 29.440 29.700 -0.079 0.000 1.151 3 E HN 0.354 nan 8.360 nan 0.000 0.412 4 P HA 0.057 nan 4.420 nan 0.000 0.262 4 P C 0.334 177.573 177.300 -0.103 0.000 1.182 4 P CA 0.427 63.482 63.100 -0.075 0.000 0.761 4 P CB 0.209 31.871 31.700 -0.063 0.000 0.795 5 G N 3.526 112.270 108.800 -0.093 0.000 2.332 5 G HA2 -0.307 3.653 3.960 0.000 0.000 0.275 5 G HA3 -0.307 3.653 3.960 0.000 0.000 0.275 5 G C 0.973 175.768 174.900 -0.175 0.000 0.825 5 G CA 0.460 45.497 45.100 -0.106 0.000 1.070 5 G HN 0.634 nan 8.290 nan 0.000 0.470 6 I N -0.707 119.711 120.570 -0.254 0.000 2.335 6 I HA -0.116 4.054 4.170 0.000 0.000 0.251 6 I C 1.975 177.724 176.117 -0.613 0.000 1.129 6 I CA 2.116 63.125 61.300 -0.485 0.000 1.402 6 I CB -0.034 37.621 38.000 -0.574 0.000 1.069 6 I HN 0.301 nan 8.210 nan 0.000 0.424 7 D N 0.929 121.139 120.400 -0.316 0.000 2.084 7 D HA -0.167 4.473 4.640 0.000 0.000 0.194 7 D C 2.083 178.365 176.300 -0.031 0.000 0.990 7 D CA 1.152 55.090 54.000 -0.104 0.000 0.826 7 D CB -0.253 40.538 40.800 -0.015 0.000 0.971 7 D HN 0.356 nan 8.370 nan 0.000 0.453 8 K N 0.812 121.179 120.400 -0.055 0.000 2.059 8 K HA -0.142 4.178 4.320 0.000 0.000 0.212 8 K C 2.467 179.061 176.600 -0.010 0.000 1.050 8 K CA 0.559 56.835 56.287 -0.019 0.000 0.927 8 K CB -0.771 31.712 32.500 -0.030 0.000 0.714 8 K HN 0.259 nan 8.250 nan 0.000 0.447 9 L N -0.194 120.983 121.223 -0.076 0.000 2.017 9 L HA -0.138 4.202 4.340 0.000 0.000 0.208 9 L C 2.586 179.480 176.870 0.040 0.000 1.073 9 L CA 1.299 56.098 54.840 -0.067 0.000 0.745 9 L CB -0.449 41.514 42.059 -0.159 0.000 0.894 9 L HN 0.112 nan 8.230 nan 0.000 0.432 10 F N -0.126 119.788 119.950 -0.060 0.000 2.091 10 F HA -0.251 4.277 4.527 0.000 0.000 0.299 10 F C 2.435 178.208 175.800 -0.046 0.000 1.103 10 F CA 0.723 58.681 58.000 -0.069 0.000 1.228 10 F CB -0.552 38.410 39.000 -0.064 0.000 0.984 10 F HN 0.178 nan 8.300 nan 0.000 0.477 11 G N -0.441 108.474 108.800 0.192 0.000 2.471 11 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 11 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 11 G C 1.508 176.470 174.900 0.102 0.000 1.125 11 G CA 0.329 45.497 45.100 0.114 0.000 0.775 11 G HN 0.261 nan 8.290 nan 0.000 0.548 12 M N 0.441 120.105 119.600 0.107 0.000 2.476 12 M HA 0.092 4.572 4.480 0.000 0.000 0.262 12 M C 0.853 177.267 176.300 0.189 0.000 1.079 12 M CA 0.401 55.794 55.300 0.155 0.000 1.104 12 M CB -0.001 32.687 32.600 0.146 0.000 1.409 12 M HN 0.149 nan 8.290 nan 0.000 0.467 13 V N -2.485 117.480 119.914 0.085 0.000 2.994 13 V HA 0.275 4.395 4.120 0.000 0.000 0.318 13 V C 0.616 176.754 176.094 0.074 0.000 1.085 13 V CA -0.877 61.464 62.300 0.068 0.000 0.998 13 V CB 1.260 33.045 31.823 -0.064 0.000 1.063 13 V HN 0.272 nan 8.190 nan 0.000 0.447 14 D N 1.381 121.833 120.400 0.086 0.000 2.249 14 D HA -0.010 4.630 4.640 0.000 0.000 0.205 14 D C 0.832 177.144 176.300 0.020 0.000 0.962 14 D CA 1.274 55.309 54.000 0.059 0.000 0.860 14 D CB 0.307 41.153 40.800 0.077 0.000 0.955 14 D HN 0.836 nan 8.370 nan 0.000 0.505 15 S N -0.930 114.775 115.700 0.008 0.000 2.548 15 S HA 0.323 4.793 4.470 0.000 0.000 0.276 15 S C 0.506 175.050 174.600 -0.093 0.000 1.129 15 S CA -0.847 57.341 58.200 -0.020 0.000 0.931 15 S CB 3.210 66.441 63.200 0.052 0.000 1.068 15 S HN 0.024 nan 8.310 nan 0.000 0.480 16 K N 1.602 121.846 120.400 -0.261 0.000 2.015 16 K HA -0.234 4.086 4.320 0.000 0.000 0.216 16 K C 0.987 177.384 176.600 -0.338 0.000 1.052 16 K CA 2.321 58.329 56.287 -0.464 0.000 0.937 16 K CB -0.684 31.279 32.500 -0.895 0.000 0.719 16 K HN 0.759 nan 8.250 nan 0.000 0.446 17 Y N 0.492 120.768 120.300 -0.039 0.000 2.556 17 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 17 Y C 2.491 178.387 175.900 -0.007 0.000 1.149 17 Y CA 1.417 59.510 58.100 -0.013 0.000 1.329 17 Y CB -0.341 38.109 38.460 -0.016 0.000 0.975 17 Y HN 0.218 nan 8.280 nan 0.000 0.561 18 R N 0.117 120.661 120.500 0.073 0.000 2.075 18 R HA -0.099 4.241 4.340 0.000 0.000 0.226 18 R C 2.142 178.423 176.300 -0.031 0.000 1.114 18 R CA 0.804 56.926 56.100 0.036 0.000 0.972 18 R CB -0.444 29.874 30.300 0.030 0.000 0.869 18 R HN 0.333 nan 8.270 nan 0.000 0.437 19 L N 0.938 122.121 121.223 -0.067 0.000 2.043 19 L HA -0.171 4.169 4.340 0.000 0.000 0.212 19 L C 1.798 178.635 176.870 -0.055 0.000 1.075 19 L CA 2.201 56.975 54.840 -0.110 0.000 0.752 19 L CB -1.052 40.989 42.059 -0.029 0.000 0.891 19 L HN 0.162 nan 8.230 nan 0.000 0.432 20 T N -0.681 113.877 114.554 0.006 0.000 2.684 20 T HA -0.169 4.181 4.350 0.000 0.000 0.267 20 T C 1.971 176.687 174.700 0.028 0.000 1.036 20 T CA 1.840 63.961 62.100 0.034 0.000 1.148 20 T CB -0.386 68.533 68.868 0.086 0.000 0.863 20 T HN 0.266 nan 8.240 nan 0.000 0.436 21 V N 1.504 121.438 119.914 0.033 0.000 2.252 21 V HA -0.206 3.914 4.120 0.000 0.000 0.249 21 V C 2.632 178.736 176.094 0.017 0.000 1.056 21 V CA 1.735 64.055 62.300 0.033 0.000 1.022 21 V CB -1.108 30.740 31.823 0.042 0.000 0.641 21 V HN 0.330 nan 8.190 nan 0.000 0.445 22 V N -0.075 119.829 119.914 -0.017 0.000 2.214 22 V HA -0.290 3.830 4.120 0.000 0.000 0.247 22 V C 2.424 178.511 176.094 -0.011 0.000 1.051 22 V CA 2.310 64.592 62.300 -0.030 0.000 1.003 22 V CB -0.982 30.741 31.823 -0.166 0.000 0.635 22 V HN 0.386 nan 8.190 nan 0.000 0.447 23 V N 0.481 120.377 119.914 -0.029 0.000 2.313 23 V HA -0.360 3.760 4.120 0.000 0.000 0.253 23 V C 2.730 178.837 176.094 0.022 0.000 1.070 23 V CA 2.474 64.772 62.300 -0.002 0.000 1.057 23 V CB -1.405 30.414 31.823 -0.006 0.000 0.653 23 V HN 0.610 nan 8.190 nan 0.000 0.450 24 A N -0.808 122.026 122.820 0.023 0.000 1.855 24 A HA -0.223 4.097 4.320 0.000 0.000 0.215 24 A C 2.333 179.935 177.584 0.030 0.000 1.191 24 A CA 1.966 54.021 52.037 0.030 0.000 0.613 24 A CB -0.479 18.540 19.000 0.032 0.000 0.829 24 A HN 0.508 nan 8.150 nan 0.000 0.442 25 K N -1.094 119.326 120.400 0.032 0.000 2.097 25 K HA -0.162 4.158 4.320 0.000 0.000 0.206 25 K C 2.363 178.986 176.600 0.038 0.000 1.049 25 K CA 1.451 57.761 56.287 0.037 0.000 0.933 25 K CB -0.103 32.426 32.500 0.047 0.000 0.717 25 K HN 0.279 nan 8.250 nan 0.000 0.442 26 R N 0.932 121.454 120.500 0.037 0.000 2.066 26 R HA -0.054 4.286 4.340 0.000 0.000 0.232 26 R C 1.936 178.242 176.300 0.011 0.000 1.131 26 R CA 1.773 57.891 56.100 0.031 0.000 0.955 26 R CB -0.724 29.598 30.300 0.036 0.000 0.851 26 R HN 0.188 nan 8.270 nan 0.000 0.432 27 A N 0.296 123.131 122.820 0.025 0.000 1.978 27 A HA -0.225 4.095 4.320 0.000 0.000 0.220 27 A C 2.049 179.643 177.584 0.017 0.000 1.170 27 A CA 1.609 53.664 52.037 0.031 0.000 0.636 27 A CB -0.483 18.552 19.000 0.058 0.000 0.810 27 A HN 0.531 nan 8.150 nan 0.000 0.448 28 Q N -0.454 119.354 119.800 0.013 0.000 1.993 28 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 28 Q C 2.343 178.328 176.000 -0.025 0.000 0.984 28 Q CA 1.894 57.696 55.803 -0.002 0.000 0.837 28 Q CB -0.313 28.427 28.738 0.003 0.000 0.902 28 Q HN 0.962 nan 8.270 nan 0.000 0.423 29 Q N 0.277 120.077 119.800 -0.001 0.000 2.291 29 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 29 Q C 1.945 177.934 176.000 -0.018 0.000 0.970 29 Q CA 0.779 56.603 55.803 0.035 0.000 0.876 29 Q CB -0.247 28.589 28.738 0.163 0.000 0.935 29 Q HN 0.272 nan 8.270 nan 0.000 0.455 30 L N 0.450 121.616 121.223 -0.095 0.000 2.046 30 L HA -0.183 4.157 4.340 0.000 0.000 0.208 30 L C 2.227 178.991 176.870 -0.178 0.000 1.077 30 L CA 1.323 55.996 54.840 -0.277 0.000 0.747 30 L CB -0.201 41.632 42.059 -0.378 0.000 0.896 30 L HN 0.286 nan 8.230 nan 0.000 0.432 31 L N -1.543 119.685 121.223 0.008 0.000 2.071 31 L HA -0.081 4.259 4.340 0.000 0.000 0.201 31 L C 2.725 179.594 176.870 -0.002 0.000 1.076 31 L CA 0.773 55.670 54.840 0.096 0.000 0.755 31 L CB -0.492 41.605 42.059 0.064 0.000 0.915 31 L HN 0.153 nan 8.230 nan 0.000 0.445 32 R N -0.120 120.328 120.500 -0.086 0.000 2.148 32 R HA -0.201 4.139 4.340 0.000 0.000 0.230 32 R C 1.869 178.071 176.300 -0.163 0.000 1.120 32 R CA 1.625 57.612 56.100 -0.187 0.000 0.902 32 R CB -0.942 29.137 30.300 -0.368 0.000 0.839 32 R HN 0.422 nan 8.270 nan 0.000 0.431 33 H N 0.520 119.595 119.070 0.009 0.000 2.573 33 H HA 0.171 4.727 4.556 0.000 0.000 0.279 33 H C 0.693 176.033 175.328 0.020 0.000 1.066 33 H CA 0.992 57.059 56.048 0.033 0.000 1.179 33 H CB -0.591 29.208 29.762 0.062 0.000 1.303 33 H HN 0.555 nan 8.280 nan 0.000 0.626 34 G N 0.106 108.950 108.800 0.074 0.000 2.784 34 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 34 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 34 G C -0.134 174.764 174.900 -0.003 0.000 1.156 34 G CA -0.461 44.671 45.100 0.053 0.000 0.757 34 G HN 0.251 nan 8.290 nan 0.000 0.642 35 F N 1.215 121.087 119.950 -0.130 0.000 2.661 35 F HA 0.227 4.754 4.527 0.000 0.000 0.298 35 F C 2.262 177.919 175.800 -0.239 0.000 1.137 35 F CA 0.933 58.798 58.000 -0.224 0.000 1.454 35 F CB 0.322 39.150 39.000 -0.288 0.000 1.103 35 F HN 0.336 nan 8.300 nan 0.000 0.577 36 K N 0.497 120.814 120.400 -0.138 0.000 2.505 36 K HA 0.027 4.347 4.320 0.000 0.000 0.192 36 K C 0.101 176.499 176.600 -0.336 0.000 1.025 36 K CA 0.171 56.367 56.287 -0.153 0.000 1.086 36 K CB -0.818 31.675 32.500 -0.011 0.000 0.840 36 K HN 0.206 nan 8.250 nan 0.000 0.514 37 N N 1.281 119.657 118.700 -0.540 0.000 3.085 37 N HA -0.057 4.683 4.740 0.000 0.000 0.313 37 N C -0.193 175.013 175.510 -0.507 0.000 1.277 37 N CA 0.372 52.911 53.050 -0.851 0.000 1.150 37 N CB 0.050 38.102 38.487 -0.724 0.000 1.437 37 N HN -0.023 nan 8.380 nan 0.000 0.558 38 T N -1.428 112.939 114.554 -0.312 0.000 2.932 38 T HA 0.423 4.773 4.350 0.000 0.000 0.289 38 T C 0.823 175.506 174.700 -0.028 0.000 1.039 38 T CA -0.843 61.189 62.100 -0.113 0.000 1.024 38 T CB 1.054 69.949 68.868 0.046 0.000 1.090 38 T HN -0.001 nan 8.240 nan 0.000 0.496 39 V N 1.596 121.520 119.914 0.017 0.000 3.214 39 V HA 0.403 4.523 4.120 0.000 0.000 0.330 39 V C -0.264 175.848 176.094 0.031 0.000 1.403 39 V CA -0.378 61.941 62.300 0.032 0.000 1.143 39 V CB -0.555 31.289 31.823 0.035 0.000 1.098 39 V HN 0.603 nan 8.190 nan 0.000 0.463 40 L N -1.367 119.877 121.223 0.035 0.000 2.742 40 L HA 0.463 4.803 4.340 0.000 0.000 0.317 40 L C 0.983 177.849 176.870 -0.008 0.000 1.306 40 L CA 0.242 55.087 54.840 0.008 0.000 0.692 40 L CB -0.575 41.480 42.059 -0.006 0.000 1.065 40 L HN 0.220 nan 8.230 nan 0.000 0.538 41 E N 0.290 120.500 120.200 0.017 0.000 2.086 41 E HA 0.104 4.454 4.350 0.000 0.000 0.190 41 E C -1.187 175.372 176.600 -0.068 0.000 0.975 41 E CA 0.512 56.918 56.400 0.010 0.000 0.813 41 E CB -0.783 28.966 29.700 0.083 0.000 0.768 41 E HN 0.397 nan 8.360 nan 0.000 0.457 42 P HA -0.300 nan 4.420 nan 0.000 0.229 42 P C 1.150 178.384 177.300 -0.111 0.000 0.941 42 P CA 2.561 65.616 63.100 -0.075 0.000 1.063 42 P CB -0.257 31.418 31.700 -0.043 0.000 0.648 43 E N -0.208 119.944 120.200 -0.080 0.000 1.996 43 E HA -0.112 4.238 4.350 0.000 0.000 0.197 43 E C 0.265 176.816 176.600 -0.081 0.000 1.002 43 E CA 1.008 57.364 56.400 -0.075 0.000 0.840 43 E CB -0.596 29.076 29.700 -0.048 0.000 0.786 43 E HN 0.229 nan 8.360 nan 0.000 0.469 44 E N 1.276 121.436 120.200 -0.066 0.000 2.133 44 E HA 0.343 4.693 4.350 0.000 0.000 0.274 44 E C -0.595 175.953 176.600 -0.085 0.000 0.930 44 E CA -0.345 56.020 56.400 -0.060 0.000 0.770 44 E CB 2.003 31.678 29.700 -0.042 0.000 1.104 44 E HN 0.179 nan 8.360 nan 0.000 0.403 45 R N 2.765 123.210 120.500 -0.091 0.000 2.906 45 R HA 0.466 4.806 4.340 0.000 0.000 0.258 45 R C -2.559 173.636 176.300 -0.174 0.000 1.156 45 R CA -2.015 53.986 56.100 -0.166 0.000 0.996 45 R CB 1.322 31.517 30.300 -0.175 0.000 1.259 45 R HN 0.224 nan 8.270 nan 0.000 0.462 46 P HA 0.076 nan 4.420 nan 0.000 0.266 46 P C -1.407 175.844 177.300 -0.081 0.000 1.195 46 P CA 0.477 63.282 63.100 -0.492 0.000 0.768 46 P CB 0.425 31.254 31.700 -1.451 0.000 0.838 47 K N 1.794 122.143 120.400 -0.086 0.000 2.557 47 K HA 0.649 4.969 4.320 0.000 0.000 0.261 47 K C -1.308 175.216 176.600 -0.127 0.000 0.932 47 K CA -0.925 55.275 56.287 -0.145 0.000 0.829 47 K CB 1.855 34.320 32.500 -0.058 0.000 1.358 47 K HN 0.332 nan 8.250 nan 0.000 0.430 48 M N 1.494 120.985 119.600 -0.182 0.000 2.821 48 M HA 0.281 4.761 4.480 0.000 0.000 0.304 48 M C -0.792 175.427 176.300 -0.134 0.000 1.233 48 M CA -0.452 54.776 55.300 -0.121 0.000 0.851 48 M CB 2.367 34.909 32.600 -0.096 0.000 1.723 48 M HN 0.821 nan 8.290 nan 0.000 0.493 49 Q N -0.143 119.603 119.800 -0.090 0.000 2.112 49 Q HA 0.167 4.507 4.340 0.000 0.000 0.222 49 Q C 0.511 176.474 176.000 -0.063 0.000 0.798 49 Q CA -0.019 55.737 55.803 -0.078 0.000 1.060 49 Q CB 0.804 29.511 28.738 -0.052 0.000 1.184 49 Q HN 0.874 nan 8.270 nan 0.000 0.475 50 T N 0.920 115.436 114.554 -0.064 0.000 2.962 50 T HA -0.005 4.345 4.350 0.000 0.000 0.270 50 T C 0.532 175.204 174.700 -0.046 0.000 1.088 50 T CA 1.000 63.072 62.100 -0.047 0.000 1.127 50 T CB 0.026 68.868 68.868 -0.044 0.000 0.883 50 T HN 0.240 nan 8.240 nan 0.000 0.493 51 L N -1.465 119.718 121.223 -0.066 0.000 2.910 51 L HA 0.454 4.794 4.340 0.000 0.000 0.271 51 L C -0.902 175.889 176.870 -0.132 0.000 1.056 51 L CA -0.576 54.222 54.840 -0.070 0.000 1.006 51 L CB 1.044 43.070 42.059 -0.055 0.000 1.589 51 L HN -0.476 nan 8.230 nan 0.000 0.365 52 E N 0.190 120.287 120.200 -0.171 0.000 2.403 52 E HA 0.209 4.559 4.350 0.000 0.000 0.188 52 E C 1.296 177.408 176.600 -0.814 0.000 1.056 52 E CA 0.638 56.794 56.400 -0.407 0.000 0.892 52 E CB 0.307 29.864 29.700 -0.239 0.000 1.049 52 E HN 0.855 nan 8.360 nan 0.000 0.465 53 G N 1.127 109.686 108.800 -0.401 0.000 2.621 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 53 G C 1.373 176.123 174.900 -0.249 0.000 1.127 53 G CA 0.151 45.087 45.100 -0.274 0.000 0.747 53 G HN 0.316 nan 8.290 nan 0.000 0.561 54 L N -0.778 120.237 121.223 -0.347 0.000 2.465 54 L HA 0.201 4.541 4.340 0.000 0.000 0.224 54 L C 2.205 179.247 176.870 0.286 0.000 1.145 54 L CA 0.286 55.099 54.840 -0.044 0.000 0.834 54 L CB -0.183 41.867 42.059 -0.015 0.000 0.944 54 L HN 0.340 nan 8.230 nan 0.000 0.451 55 F N -0.431 119.693 119.950 0.289 0.000 2.287 55 F HA -0.278 4.249 4.527 0.000 0.000 0.301 55 F C 2.102 178.185 175.800 0.472 0.000 1.069 55 F CA 0.698 58.954 58.000 0.427 0.000 1.372 55 F CB -0.158 38.977 39.000 0.225 0.000 1.056 55 F HN 0.286 nan 8.300 nan 0.000 0.523 56 D N -0.228 120.375 120.400 0.338 0.000 2.735 56 D HA -0.003 4.637 4.640 0.000 0.000 0.267 56 D C 0.114 176.206 176.300 -0.347 0.000 1.081 56 D CA 1.103 55.155 54.000 0.087 0.000 0.980 56 D CB 0.103 40.931 40.800 0.047 0.000 1.129 56 D HN 0.165 nan 8.370 nan 0.000 0.459 57 D N -1.024 119.125 120.400 -0.417 0.000 3.118 57 D HA 0.197 4.837 4.640 0.000 0.000 0.352 57 D C -2.003 173.983 176.300 -0.524 0.000 1.498 57 D CA -0.479 53.020 54.000 -0.835 0.000 0.759 57 D CB 1.256 41.715 40.800 -0.568 0.000 1.251 57 D HN 0.117 nan 8.370 nan 0.000 0.504 58 P HA 0.004 nan 4.420 nan 0.000 0.196 58 P C -0.239 176.993 177.300 -0.113 0.000 1.130 58 P CA 0.347 63.374 63.100 -0.121 0.000 0.860 58 P CB 0.346 32.056 31.700 0.016 0.000 0.705 59 N N -1.151 117.577 118.700 0.047 0.000 2.419 59 N HA 0.343 5.083 4.740 0.000 0.000 0.277 59 N C 0.621 176.234 175.510 0.171 0.000 1.006 59 N CA -0.229 52.874 53.050 0.087 0.000 0.923 59 N CB 1.254 39.822 38.487 0.135 0.000 1.140 59 N HN -0.023 nan 8.380 nan 0.000 0.488 60 A N 3.052 125.945 122.820 0.121 0.000 1.832 60 A HA -0.075 4.245 4.320 0.000 0.000 0.214 60 A C 1.833 179.568 177.584 0.252 0.000 1.200 60 A CA 1.195 53.375 52.037 0.239 0.000 0.610 60 A CB -0.698 18.409 19.000 0.179 0.000 0.842 60 A HN 0.534 nan 8.150 nan 0.000 0.444 61 V N 0.596 120.615 119.914 0.174 0.000 2.720 61 V HA -0.191 3.930 4.120 0.000 0.000 0.256 61 V C 2.539 178.749 176.094 0.193 0.000 1.082 61 V CA 2.182 64.572 62.300 0.150 0.000 1.101 61 V CB -1.342 30.535 31.823 0.090 0.000 0.693 61 V HN 0.638 nan 8.190 nan 0.000 0.479 62 T N -1.111 113.597 114.554 0.257 0.000 2.881 62 T HA -0.205 4.145 4.350 0.000 0.000 0.270 62 T C 1.442 176.296 174.700 0.258 0.000 1.068 62 T CA 1.497 63.733 62.100 0.227 0.000 1.131 62 T CB -0.298 68.706 68.868 0.227 0.000 0.871 62 T HN 0.603 nan 8.240 nan 0.000 0.479 63 W N 1.478 122.832 121.300 0.090 0.000 2.441 63 W HA 0.350 5.010 4.660 0.000 0.000 0.302 63 W C 2.824 179.351 176.519 0.014 0.000 1.191 63 W CA 0.046 57.433 57.345 0.070 0.000 1.327 63 W CB -1.302 28.217 29.460 0.100 0.000 1.128 63 W HN 0.191 nan 8.180 nan 0.000 0.522 64 A N 0.645 123.621 122.820 0.261 0.000 1.869 64 A HA -0.317 4.003 4.320 0.000 0.000 0.218 64 A C 1.962 179.593 177.584 0.078 0.000 1.203 64 A CA 2.970 55.082 52.037 0.125 0.000 0.638 64 A CB -1.076 17.978 19.000 0.089 0.000 0.831 64 A HN 0.307 nan 8.150 nan 0.000 0.450 65 M N -1.078 118.559 119.600 0.063 0.000 2.108 65 M HA -0.163 4.317 4.480 0.000 0.000 0.261 65 M C 2.169 178.473 176.300 0.006 0.000 1.066 65 M CA 2.094 57.402 55.300 0.014 0.000 1.107 65 M CB -0.390 32.208 32.600 -0.004 0.000 1.356 65 M HN 0.352 nan 8.290 nan 0.000 0.406 66 K N 1.021 121.428 120.400 0.012 0.000 2.211 66 K HA -0.148 4.173 4.320 0.000 0.000 0.204 66 K C 1.454 178.050 176.600 -0.006 0.000 1.047 66 K CA 1.642 57.915 56.287 -0.024 0.000 0.935 66 K CB -0.089 32.361 32.500 -0.084 0.000 0.728 66 K HN 0.464 nan 8.250 nan 0.000 0.452 67 E N -0.612 119.607 120.200 0.031 0.000 2.042 67 E HA -0.069 4.281 4.350 0.000 0.000 0.189 67 E C 1.676 178.304 176.600 0.047 0.000 0.974 67 E CA 0.569 56.993 56.400 0.041 0.000 0.806 67 E CB -0.134 29.604 29.700 0.063 0.000 0.769 67 E HN 0.075 nan 8.360 nan 0.000 0.451 68 L N 1.383 122.637 121.223 0.051 0.000 2.129 68 L HA -0.163 4.177 4.340 0.000 0.000 0.212 68 L C 2.172 179.075 176.870 0.055 0.000 1.087 68 L CA 1.309 56.188 54.840 0.066 0.000 0.757 68 L CB -0.720 41.347 42.059 0.014 0.000 0.896 68 L HN 0.199 nan 8.230 nan 0.000 0.434 69 L N -1.209 120.026 121.223 0.020 0.000 2.191 69 L HA -0.159 4.181 4.340 0.000 0.000 0.212 69 L C 0.943 177.825 176.870 0.021 0.000 1.103 69 L CA 0.609 55.454 54.840 0.007 0.000 0.769 69 L CB -0.184 41.864 42.059 -0.018 0.000 0.908 69 L HN 0.317 nan 8.230 nan 0.000 0.438 70 T N -2.056 112.515 114.554 0.028 0.000 2.810 70 T HA 0.334 4.684 4.350 0.000 0.000 0.277 70 T C 0.629 175.360 174.700 0.051 0.000 0.973 70 T CA -0.123 61.994 62.100 0.029 0.000 0.949 70 T CB 1.150 70.030 68.868 0.020 0.000 1.075 70 T HN 0.186 nan 8.240 nan 0.000 0.537 71 G N -0.512 108.313 108.800 0.041 0.000 4.486 71 G HA2 0.289 4.249 3.960 0.000 0.000 0.306 71 G HA3 0.289 4.249 3.960 0.000 0.000 0.306 71 G C 0.731 175.652 174.900 0.035 0.000 1.331 71 G CA -0.570 44.558 45.100 0.046 0.000 1.113 71 G HN 0.565 nan 8.290 nan 0.000 0.594 72 R N -0.560 119.967 120.500 0.045 0.000 2.142 72 R HA 0.309 4.649 4.340 0.000 0.000 0.204 72 R C 0.782 177.107 176.300 0.043 0.000 1.059 72 R CA -0.062 56.059 56.100 0.036 0.000 1.055 72 R CB 0.010 30.332 30.300 0.036 0.000 0.976 72 R HN 0.256 nan 8.270 nan 0.000 0.483 73 L N 1.306 122.574 121.223 0.075 0.000 2.475 73 L HA 0.271 4.612 4.340 0.000 0.000 0.253 73 L C -0.205 176.710 176.870 0.075 0.000 1.198 73 L CA -0.687 54.212 54.840 0.098 0.000 0.814 73 L CB 0.843 42.994 42.059 0.153 0.000 1.134 73 L HN -0.139 nan 8.230 nan 0.000 0.478 74 V N 0.203 120.154 119.914 0.062 0.000 2.668 74 V HA 0.414 4.534 4.120 0.000 0.000 0.304 74 V C -0.944 175.156 176.094 0.010 0.000 1.071 74 V CA -0.629 61.615 62.300 -0.093 0.000 0.894 74 V CB 1.371 33.128 31.823 -0.109 0.000 1.008 74 V HN 0.539 nan 8.190 nan 0.000 0.425 75 F N 1.431 121.395 119.950 0.023 0.000 2.434 75 F HA 0.981 5.508 4.527 0.000 0.000 0.355 75 F C 0.340 176.155 175.800 0.024 0.000 1.115 75 F CA -0.767 57.249 58.000 0.026 0.000 1.010 75 F CB 1.443 40.461 39.000 0.030 0.000 1.234 75 F HN 0.691 nan 8.300 nan 0.000 0.439 76 G N 2.033 110.888 108.800 0.092 0.000 2.600 76 G HA2 0.358 4.318 3.960 0.000 0.000 0.303 76 G HA3 0.358 4.318 3.960 0.000 0.000 0.303 76 G C 0.052 175.004 174.900 0.086 0.000 1.253 76 G CA -0.733 44.398 45.100 0.051 0.000 0.974 76 G HN 0.549 nan 8.290 nan 0.000 0.483 77 E N -0.169 120.071 120.200 0.067 0.000 2.150 77 E HA -0.062 4.288 4.350 0.000 0.000 0.193 77 E C 0.017 176.646 176.600 0.047 0.000 0.985 77 E CA 0.872 57.310 56.400 0.062 0.000 0.814 77 E CB 0.230 29.960 29.700 0.051 0.000 0.752 77 E HN 0.366 nan 8.360 nan 0.000 0.466 78 N N 0.251 118.972 118.700 0.035 0.000 2.839 78 N HA 0.028 4.768 4.740 0.000 0.000 0.230 78 N C -0.168 175.352 175.510 0.017 0.000 1.388 78 N CA 0.018 53.085 53.050 0.027 0.000 0.747 78 N CB 1.200 39.700 38.487 0.022 0.000 1.411 78 N HN -0.001 nan 8.380 nan 0.000 0.556 79 L N 1.463 122.698 121.223 0.020 0.000 2.200 79 L HA 0.425 4.765 4.340 0.000 0.000 0.200 79 L C -0.094 176.781 176.870 0.008 0.000 1.072 79 L CA 1.433 56.278 54.840 0.008 0.000 0.787 79 L CB 0.468 42.532 42.059 0.008 0.000 0.957 79 L HN 0.107 nan 8.230 nan 0.000 0.459 80 V N 1.101 121.025 119.914 0.016 0.000 2.569 80 V HA 0.380 4.500 4.120 0.000 0.000 0.301 80 V C -2.246 173.857 176.094 0.016 0.000 1.044 80 V CA -1.507 60.800 62.300 0.012 0.000 0.874 80 V CB 1.390 33.220 31.823 0.012 0.000 1.002 80 V HN 0.122 nan 8.190 nan 0.000 0.424 81 P HA -0.078 nan 4.420 nan 0.000 0.255 81 P C 0.870 178.181 177.300 0.017 0.000 1.141 81 P CA 0.480 63.588 63.100 0.013 0.000 0.767 81 P CB 0.441 32.145 31.700 0.008 0.000 0.726 82 E N 2.673 122.885 120.200 0.021 0.000 2.172 82 E HA -0.295 4.055 4.350 0.000 0.000 0.213 82 E C 1.351 177.968 176.600 0.028 0.000 1.051 82 E CA 1.944 58.359 56.400 0.026 0.000 0.860 82 E CB -0.477 29.237 29.700 0.024 0.000 0.755 82 E HN 0.659 nan 8.360 nan 0.000 0.462 83 D N 0.004 120.418 120.400 0.022 0.000 2.262 83 D HA -0.052 4.588 4.640 0.000 0.000 0.212 83 D C 1.635 177.948 176.300 0.020 0.000 0.964 83 D CA 0.235 54.249 54.000 0.024 0.000 0.875 83 D CB 0.137 40.948 40.800 0.019 0.000 0.996 83 D HN 0.091 nan 8.370 nan 0.000 0.497 84 R N 0.431 120.939 120.500 0.013 0.000 2.293 84 R HA -0.039 4.301 4.340 0.000 0.000 0.219 84 R C 2.399 178.699 176.300 -0.000 0.000 1.091 84 R CA 0.337 56.440 56.100 0.004 0.000 1.004 84 R CB -0.247 30.053 30.300 0.000 0.000 0.865 84 R HN 0.247 nan 8.270 nan 0.000 0.469 85 L N 1.656 122.884 121.223 0.008 0.000 2.044 85 L HA -0.186 4.154 4.340 0.000 0.000 0.205 85 L C 2.631 179.495 176.870 -0.010 0.000 1.075 85 L CA 1.582 56.423 54.840 0.002 0.000 0.747 85 L CB -0.392 41.682 42.059 0.023 0.000 0.903 85 L HN 0.152 nan 8.230 nan 0.000 0.435 86 Q N -0.379 119.440 119.800 0.031 0.000 2.226 86 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 86 Q C 1.909 177.926 176.000 0.028 0.000 0.975 86 Q CA 1.603 57.450 55.803 0.072 0.000 0.866 86 Q CB -0.280 28.534 28.738 0.128 0.000 0.915 86 Q HN 0.559 nan 8.270 nan 0.000 0.440 87 K N 0.514 120.919 120.400 0.008 0.000 2.007 87 K HA -0.059 4.261 4.320 0.000 0.000 0.206 87 K C 2.142 178.719 176.600 -0.038 0.000 1.047 87 K CA 1.251 57.536 56.287 -0.003 0.000 0.937 87 K CB 0.096 32.595 32.500 -0.002 0.000 0.718 87 K HN 0.215 nan 8.250 nan 0.000 0.438 88 E N 0.447 120.614 120.200 -0.054 0.000 2.204 88 E HA -0.194 4.156 4.350 0.000 0.000 0.195 88 E C 1.921 178.442 176.600 -0.131 0.000 0.990 88 E CA 0.991 57.342 56.400 -0.081 0.000 0.821 88 E CB -0.012 29.646 29.700 -0.069 0.000 0.750 88 E HN 0.176 nan 8.360 nan 0.000 0.477 89 M N 0.949 120.450 119.600 -0.166 0.000 2.132 89 M HA -0.112 4.368 4.480 0.000 0.000 0.263 89 M C 1.668 177.837 176.300 -0.219 0.000 1.065 89 M CA 1.537 56.675 55.300 -0.270 0.000 1.122 89 M CB 0.012 32.255 32.600 -0.595 0.000 1.365 89 M HN -0.035 nan 8.290 nan 0.000 0.411 90 E N -0.893 119.228 120.200 -0.131 0.000 2.106 90 E HA -0.189 4.161 4.350 0.000 0.000 0.192 90 E C 2.062 178.656 176.600 -0.011 0.000 0.984 90 E CA 1.060 57.470 56.400 0.017 0.000 0.806 90 E CB -0.105 29.637 29.700 0.070 0.000 0.750 90 E HN 0.493 nan 8.360 nan 0.000 0.458 91 R N 0.232 120.699 120.500 -0.056 0.000 2.096 91 R HA -0.071 4.269 4.340 0.000 0.000 0.235 91 R C 2.047 178.282 176.300 -0.108 0.000 1.127 91 R CA 0.987 57.047 56.100 -0.066 0.000 0.968 91 R CB -0.099 30.157 30.300 -0.074 0.000 0.861 91 R HN 0.187 nan 8.270 nan 0.000 0.440 92 L N -1.273 119.827 121.223 -0.207 0.000 2.590 92 L HA 0.162 4.502 4.340 0.000 0.000 0.227 92 L C -0.055 176.553 176.870 -0.437 0.000 1.099 92 L CA -0.020 54.602 54.840 -0.362 0.000 0.872 92 L CB 0.418 42.139 42.059 -0.564 0.000 1.088 92 L HN 0.115 nan 8.230 nan 0.000 0.479 93 Y N -0.324 119.961 120.300 -0.025 0.000 2.447 93 Y HA 0.274 4.824 4.550 0.000 0.000 0.325 93 Y C -1.619 174.296 175.900 0.025 0.000 0.976 93 Y CA -1.760 56.339 58.100 -0.001 0.000 1.280 93 Y CB 1.401 39.857 38.460 -0.006 0.000 1.104 93 Y HN -0.163 nan 8.280 nan 0.000 0.486 94 P HA -0.173 nan 4.420 nan 0.000 0.217 94 P C 1.639 178.991 177.300 0.085 0.000 1.150 94 P CA 1.136 64.298 63.100 0.104 0.000 0.832 94 P CB 0.369 32.120 31.700 0.085 0.000 0.787 95 V N -0.824 119.143 119.914 0.088 0.000 2.439 95 V HA -0.275 3.845 4.120 0.000 0.000 0.253 95 V C 1.213 177.339 176.094 0.054 0.000 1.074 95 V CA 1.452 63.792 62.300 0.067 0.000 1.076 95 V CB -1.257 30.607 31.823 0.069 0.000 0.664 95 V HN 0.350 nan 8.190 nan 0.000 0.461 96 E N 0.000 120.237 120.200 0.062 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.429 56.400 0.048 0.000 0.976 96 E CB 0.000 29.723 29.700 0.039 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440