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 2j02_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N -0.427 120.103 120.500 0.051 0.000 2.690 2 R HA 0.552 4.892 4.340 -0.000 0.000 0.269 2 R C -1.189 174.952 176.300 -0.266 0.000 1.037 2 R CA -1.015 54.992 56.100 -0.156 0.000 0.877 2 R CB 2.960 33.078 30.300 -0.304 0.000 1.255 2 R HN 0.635 nan 8.270 nan 0.000 0.467 3 R N 1.755 122.037 120.500 -0.363 0.000 2.265 3 R HA 0.360 4.700 4.340 -0.000 0.000 0.314 3 R C -1.278 174.765 176.300 -0.427 0.000 1.053 3 R CA 0.032 55.985 56.100 -0.245 0.000 0.931 3 R CB 0.558 30.783 30.300 -0.124 0.000 1.024 3 R HN 0.459 nan 8.270 nan 0.000 0.457 4 Y N 1.053 121.326 120.300 -0.045 0.000 2.477 4 Y HA 0.227 4.777 4.550 -0.000 0.000 0.347 4 Y C -0.286 175.530 175.900 -0.139 0.000 0.981 4 Y CA -0.884 57.177 58.100 -0.065 0.000 1.033 4 Y CB 2.321 40.742 38.460 -0.065 0.000 1.245 4 Y HN 0.485 nan 8.280 nan 0.000 0.455 5 E N 2.300 122.517 120.200 0.029 0.000 2.373 5 E HA 0.315 4.665 4.350 -0.000 0.000 0.233 5 E C -0.961 175.525 176.600 -0.190 0.000 1.035 5 E CA -0.396 55.878 56.400 -0.210 0.000 0.930 5 E CB 0.798 30.510 29.700 0.019 0.000 1.278 5 E HN 0.339 nan 8.360 nan 0.000 0.452 6 V N 2.790 122.574 119.914 -0.217 0.000 2.763 6 V HA -0.021 4.098 4.120 -0.000 0.000 0.306 6 V C 0.498 176.544 176.094 -0.079 0.000 1.059 6 V CA 0.287 62.507 62.300 -0.134 0.000 1.138 6 V CB 0.413 32.134 31.823 -0.171 0.000 0.940 6 V HN 0.592 nan 8.190 nan 0.000 0.489 7 N N 3.741 122.453 118.700 0.020 0.000 2.225 7 N HA 0.691 5.431 4.740 -0.000 0.000 0.298 7 N C -1.204 174.359 175.510 0.088 0.000 1.076 7 N CA -0.645 52.484 53.050 0.133 0.000 0.792 7 N CB 2.657 41.263 38.487 0.198 0.000 1.498 7 N HN 0.456 nan 8.380 nan 0.000 0.474 8 I N 0.873 121.516 120.570 0.123 0.000 3.174 8 I HA 0.578 4.748 4.170 -0.000 0.000 0.313 8 I C -0.856 175.239 176.117 -0.035 0.000 1.155 8 I CA -1.046 60.282 61.300 0.047 0.000 0.977 8 I CB 2.530 40.571 38.000 0.067 0.000 1.248 8 I HN 0.073 nan 8.210 nan 0.000 0.453 9 V N 3.675 123.531 119.914 -0.097 0.000 2.851 9 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 9 V C -1.101 174.942 176.094 -0.084 0.000 1.129 9 V CA -0.453 61.703 62.300 -0.239 0.000 0.932 9 V CB 2.461 34.034 31.823 -0.416 0.000 1.024 9 V HN 0.366 nan 8.190 nan 0.000 0.426 10 L N 2.459 123.675 121.223 -0.011 0.000 2.333 10 L HA 0.581 4.921 4.340 -0.000 0.000 0.263 10 L C 0.312 177.186 176.870 0.006 0.000 1.014 10 L CA -0.623 54.226 54.840 0.015 0.000 0.820 10 L CB 1.358 43.439 42.059 0.037 0.000 1.352 10 L HN 0.612 nan 8.230 nan 0.000 0.421 11 N N 3.384 122.074 118.700 -0.018 0.000 2.386 11 N HA -0.026 4.714 4.740 -0.000 0.000 0.273 11 N C -1.666 173.838 175.510 -0.010 0.000 1.331 11 N CA -0.715 52.326 53.050 -0.016 0.000 0.891 11 N CB 0.922 39.394 38.487 -0.024 0.000 1.139 11 N HN 0.382 nan 8.380 nan 0.000 0.487 12 P HA -0.131 nan 4.420 nan 0.000 0.216 12 P C -0.155 177.152 177.300 0.012 0.000 1.150 12 P CA 1.089 64.222 63.100 0.054 0.000 0.837 12 P CB 0.233 31.978 31.700 0.076 0.000 0.786 13 N N 0.951 119.651 118.700 -0.000 0.000 3.178 13 N HA 0.192 4.932 4.740 -0.000 0.000 0.300 13 N C -0.150 175.342 175.510 -0.029 0.000 1.242 13 N CA 0.388 53.432 53.050 -0.009 0.000 1.192 13 N CB -0.203 38.283 38.487 -0.001 0.000 1.463 13 N HN 0.295 nan 8.380 nan 0.000 0.539 14 L N 0.366 121.556 121.223 -0.055 0.000 2.388 14 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 14 L C -0.084 176.741 176.870 -0.075 0.000 0.998 14 L CA -1.318 53.480 54.840 -0.070 0.000 0.817 14 L CB 2.018 44.015 42.059 -0.104 0.000 1.338 14 L HN 0.161 nan 8.230 nan 0.000 0.414 15 D N 0.398 120.764 120.400 -0.057 0.000 2.344 15 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 15 D C 0.968 177.227 176.300 -0.068 0.000 1.134 15 D CA -0.598 53.373 54.000 -0.049 0.000 0.930 15 D CB 0.725 41.506 40.800 -0.032 0.000 1.175 15 D HN 0.525 nan 8.370 nan 0.000 0.437 16 Q N 1.193 120.959 119.800 -0.056 0.000 2.368 16 Q HA -0.175 4.165 4.340 -0.000 0.000 0.210 16 Q C 1.162 177.132 176.000 -0.051 0.000 0.982 16 Q CA 1.303 57.070 55.803 -0.061 0.000 0.884 16 Q CB -0.724 27.997 28.738 -0.028 0.000 0.933 16 Q HN 0.457 nan 8.270 nan 0.000 0.460 17 S N 1.505 117.182 115.700 -0.039 0.000 2.329 17 S HA -0.123 4.347 4.470 -0.000 0.000 0.215 17 S C 1.950 176.526 174.600 -0.039 0.000 1.031 17 S CA 0.991 59.173 58.200 -0.030 0.000 0.985 17 S CB -0.235 62.951 63.200 -0.022 0.000 0.917 17 S HN 0.439 nan 8.310 nan 0.000 0.441 18 Q N 0.803 120.577 119.800 -0.044 0.000 2.065 18 Q HA -0.242 4.098 4.340 -0.000 0.000 0.213 18 Q C 2.276 178.240 176.000 -0.061 0.000 1.012 18 Q CA 1.931 57.706 55.803 -0.047 0.000 0.876 18 Q CB -0.584 28.123 28.738 -0.051 0.000 0.954 18 Q HN 0.464 nan 8.270 nan 0.000 0.413 19 L N 0.224 121.390 121.223 -0.095 0.000 2.042 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 19 L C 2.276 179.104 176.870 -0.070 0.000 1.076 19 L CA 1.564 56.327 54.840 -0.129 0.000 0.749 19 L CB -0.449 41.456 42.059 -0.257 0.000 0.893 19 L HN 0.254 nan 8.230 nan 0.000 0.432 20 A N -0.202 122.589 122.820 -0.050 0.000 2.084 20 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 20 A C 2.065 179.645 177.584 -0.006 0.000 1.161 20 A CA 1.679 53.707 52.037 -0.015 0.000 0.653 20 A CB -0.604 18.390 19.000 -0.011 0.000 0.802 20 A HN 0.473 nan 8.150 nan 0.000 0.457 21 L N -0.385 120.827 121.223 -0.018 0.000 1.982 21 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 21 L C 2.543 179.408 176.870 -0.008 0.000 1.078 21 L CA 1.684 56.516 54.840 -0.014 0.000 0.749 21 L CB -1.851 40.196 42.059 -0.020 0.000 0.894 21 L HN 0.374 nan 8.230 nan 0.000 0.436 22 E N 0.621 120.813 120.200 -0.014 0.000 2.136 22 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 22 E C 2.059 178.671 176.600 0.019 0.000 1.019 22 E CA 1.281 57.678 56.400 -0.005 0.000 0.819 22 E CB -0.266 29.428 29.700 -0.010 0.000 0.739 22 E HN 0.485 nan 8.360 nan 0.000 0.458 23 K N 0.518 120.942 120.400 0.040 0.000 2.026 23 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 23 K C 2.262 178.898 176.600 0.060 0.000 1.048 23 K CA 1.246 57.586 56.287 0.087 0.000 0.929 23 K CB -0.205 32.355 32.500 0.101 0.000 0.713 23 K HN 0.216 nan 8.250 nan 0.000 0.439 24 E N 1.118 121.337 120.200 0.031 0.000 2.049 24 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 24 E C 1.972 178.571 176.600 -0.003 0.000 1.007 24 E CA 1.326 57.735 56.400 0.015 0.000 0.809 24 E CB 0.063 29.765 29.700 0.003 0.000 0.749 24 E HN 0.085 nan 8.360 nan 0.000 0.450 25 I N 1.525 122.087 120.570 -0.013 0.000 2.039 25 I HA -0.329 3.841 4.170 -0.000 0.000 0.233 25 I C 2.739 178.825 176.117 -0.052 0.000 1.040 25 I CA 1.345 62.624 61.300 -0.035 0.000 1.308 25 I CB -1.472 36.508 38.000 -0.033 0.000 1.035 25 I HN 0.290 nan 8.210 nan 0.000 0.392 26 I N 0.524 121.064 120.570 -0.050 0.000 2.147 26 I HA -0.386 3.784 4.170 -0.000 0.000 0.245 26 I C 2.765 178.812 176.117 -0.116 0.000 1.059 26 I CA 1.507 62.746 61.300 -0.102 0.000 1.320 26 I CB -0.653 37.283 38.000 -0.108 0.000 1.021 26 I HN 0.397 nan 8.210 nan 0.000 0.415 27 Q N 0.682 120.460 119.800 -0.037 0.000 2.030 27 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 27 Q C 2.365 178.339 176.000 -0.044 0.000 0.986 27 Q CA 1.793 57.594 55.803 -0.002 0.000 0.843 27 Q CB -0.463 28.305 28.738 0.050 0.000 0.904 27 Q HN 0.563 nan 8.270 nan 0.000 0.420 28 R N 0.331 120.797 120.500 -0.057 0.000 2.073 28 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 28 R C 2.381 178.594 176.300 -0.145 0.000 1.134 28 R CA 1.207 57.256 56.100 -0.085 0.000 0.952 28 R CB -0.557 29.694 30.300 -0.081 0.000 0.850 28 R HN 0.278 nan 8.270 nan 0.000 0.433 29 A N 1.601 124.323 122.820 -0.164 0.000 1.869 29 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 29 A C 2.207 179.656 177.584 -0.226 0.000 1.203 29 A CA 1.721 53.615 52.037 -0.239 0.000 0.638 29 A CB -0.930 17.977 19.000 -0.155 0.000 0.831 29 A HN 0.226 nan 8.150 nan 0.000 0.450 30 L N -1.216 119.925 121.223 -0.137 0.000 2.043 30 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 30 L C 2.691 179.524 176.870 -0.062 0.000 1.075 30 L CA 2.068 56.858 54.840 -0.082 0.000 0.752 30 L CB -0.715 41.286 42.059 -0.097 0.000 0.891 30 L HN 0.579 nan 8.230 nan 0.000 0.432 31 E N 0.544 120.697 120.200 -0.079 0.000 2.051 31 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 31 E C 1.967 178.514 176.600 -0.089 0.000 0.991 31 E CA 1.511 57.874 56.400 -0.061 0.000 0.799 31 E CB 0.005 29.672 29.700 -0.055 0.000 0.748 31 E HN 0.513 nan 8.360 nan 0.000 0.449 32 N N -0.751 117.835 118.700 -0.190 0.000 2.069 32 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 32 N C 0.511 175.924 175.510 -0.162 0.000 1.031 32 N CA 0.871 53.766 53.050 -0.258 0.000 0.852 32 N CB -0.116 38.075 38.487 -0.493 0.000 1.018 32 N HN 0.242 nan 8.380 nan 0.000 0.423 33 Y N 0.967 121.239 120.300 -0.046 0.000 2.871 33 Y HA 0.154 4.704 4.550 -0.000 0.000 0.378 33 Y C 1.350 177.224 175.900 -0.044 0.000 1.069 33 Y CA -0.864 57.205 58.100 -0.051 0.000 1.662 33 Y CB -0.218 38.198 38.460 -0.074 0.000 1.561 33 Y HN 0.098 nan 8.280 nan 0.000 0.483 34 G N 1.006 109.862 108.800 0.094 0.000 2.449 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.304 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.304 34 G C 0.291 175.220 174.900 0.049 0.000 0.962 34 G CA 0.293 45.426 45.100 0.055 0.000 0.943 34 G HN 0.642 nan 8.290 nan 0.000 0.514 35 A N -0.462 122.383 122.820 0.042 0.000 2.316 35 A HA 0.823 5.143 4.320 -0.000 0.000 0.284 35 A C 0.611 178.214 177.584 0.031 0.000 1.115 35 A CA -0.239 51.818 52.037 0.033 0.000 0.812 35 A CB 0.734 19.742 19.000 0.013 0.000 1.064 35 A HN 0.709 nan 8.150 nan 0.000 0.489 36 R N 1.369 121.893 120.500 0.041 0.000 2.637 36 R HA 0.609 4.949 4.340 -0.000 0.000 0.291 36 R C -1.776 174.554 176.300 0.051 0.000 0.963 36 R CA -0.463 55.663 56.100 0.043 0.000 0.901 36 R CB 1.642 31.967 30.300 0.042 0.000 1.160 36 R HN 0.502 nan 8.270 nan 0.000 0.457 37 V N 4.084 124.035 119.914 0.061 0.000 2.357 37 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 37 V C 0.527 176.661 176.094 0.067 0.000 1.018 37 V CA -0.584 61.763 62.300 0.078 0.000 0.841 37 V CB 1.314 33.213 31.823 0.126 0.000 0.991 37 V HN 0.925 nan 8.190 nan 0.000 0.437 38 E N 2.968 123.204 120.200 0.061 0.000 2.023 38 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 38 E C 0.572 177.225 176.600 0.090 0.000 0.964 38 E CA 0.419 56.860 56.400 0.068 0.000 0.845 38 E CB 0.335 30.076 29.700 0.070 0.000 0.813 38 E HN 0.582 nan 8.360 nan 0.000 0.476 39 K N 0.258 120.739 120.400 0.134 0.000 2.760 39 K HA 0.482 4.802 4.320 -0.000 0.000 0.285 39 K C -0.768 175.940 176.600 0.179 0.000 1.016 39 K CA -0.508 55.901 56.287 0.204 0.000 1.087 39 K CB 1.519 34.261 32.500 0.403 0.000 1.427 39 K HN 0.026 nan 8.250 nan 0.000 0.524 40 V N 1.002 121.069 119.914 0.255 0.000 2.912 40 V HA 0.040 4.160 4.120 -0.000 0.000 0.238 40 V C -2.335 173.815 176.094 0.093 0.000 1.859 40 V CA -0.436 61.919 62.300 0.091 0.000 0.800 40 V CB 1.105 32.812 31.823 -0.193 0.000 1.233 40 V HN 0.763 nan 8.190 nan 0.000 0.523 41 E N 4.822 125.133 120.200 0.185 0.000 2.255 41 E HA 0.297 4.647 4.350 -0.000 0.000 0.245 41 E C -0.407 176.193 176.600 0.000 0.000 0.909 41 E CA -0.344 56.069 56.400 0.022 0.000 0.747 41 E CB 1.909 31.541 29.700 -0.113 0.000 1.215 41 E HN 0.757 nan 8.360 nan 0.000 0.424 42 E N 4.148 124.325 120.200 -0.040 0.000 1.842 42 E HA -0.001 4.349 4.350 -0.000 0.000 0.278 42 E C 0.239 176.772 176.600 -0.112 0.000 1.171 42 E CA -0.228 56.142 56.400 -0.049 0.000 1.127 42 E CB 0.111 29.812 29.700 0.002 0.000 1.100 42 E HN 0.423 nan 8.360 nan 0.000 0.456 43 L N 3.136 124.289 121.223 -0.116 0.000 2.784 43 L HA 0.029 4.369 4.340 -0.000 0.000 0.247 43 L C 1.408 178.145 176.870 -0.223 0.000 1.162 43 L CA 1.262 56.010 54.840 -0.153 0.000 0.881 43 L CB -1.276 40.684 42.059 -0.166 0.000 1.032 43 L HN 0.729 nan 8.230 nan 0.000 0.446 44 G N -0.510 108.023 108.800 -0.445 0.000 2.578 44 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.313 44 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.313 44 G C 0.146 174.790 174.900 -0.427 0.000 1.324 44 G CA 0.183 44.776 45.100 -0.846 0.000 0.955 44 G HN 0.257 nan 8.290 nan 0.000 0.541 45 L N 0.533 121.722 121.223 -0.055 0.000 2.503 45 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 45 L C 1.016 177.931 176.870 0.074 0.000 1.252 45 L CA 1.050 55.973 54.840 0.138 0.000 0.835 45 L CB 0.289 42.449 42.059 0.168 0.000 1.099 45 L HN 0.851 nan 8.230 nan 0.000 0.516 46 R N 2.187 122.763 120.500 0.127 0.000 2.728 46 R HA 0.254 4.594 4.340 -0.000 0.000 0.259 46 R C -1.275 175.066 176.300 0.069 0.000 1.057 46 R CA -0.854 55.259 56.100 0.022 0.000 0.908 46 R CB 1.339 31.525 30.300 -0.190 0.000 1.259 46 R HN 0.634 nan 8.270 nan 0.000 0.472 47 R N 2.724 123.226 120.500 0.003 0.000 2.220 47 R HA 0.317 4.657 4.340 -0.000 0.000 0.340 47 R C 0.208 176.503 176.300 -0.008 0.000 1.076 47 R CA -0.320 55.785 56.100 0.008 0.000 0.920 47 R CB 0.363 30.658 30.300 -0.007 0.000 1.062 47 R HN 0.322 nan 8.270 nan 0.000 0.469 48 L N 1.813 123.037 121.223 0.002 0.000 2.467 48 L HA 0.028 4.368 4.340 -0.000 0.000 0.270 48 L C 1.683 178.483 176.870 -0.116 0.000 1.205 48 L CA -0.010 54.785 54.840 -0.075 0.000 0.828 48 L CB 0.558 42.534 42.059 -0.137 0.000 1.101 48 L HN 0.722 nan 8.230 nan 0.000 0.479 49 A N 2.656 125.364 122.820 -0.186 0.000 1.898 49 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 49 A C 0.402 178.014 177.584 0.046 0.000 1.181 49 A CA 1.275 53.291 52.037 -0.036 0.000 0.620 49 A CB -0.301 18.757 19.000 0.097 0.000 0.819 49 A HN 0.699 nan 8.150 nan 0.000 0.442 50 Y N -2.785 117.545 120.300 0.050 0.000 2.545 50 Y HA 0.674 5.223 4.550 -0.000 0.000 0.348 50 Y C -3.008 172.919 175.900 0.045 0.000 1.002 50 Y CA -4.068 54.057 58.100 0.041 0.000 1.039 50 Y CB 0.371 38.853 38.460 0.036 0.000 1.271 50 Y HN -0.107 nan 8.280 nan 0.000 0.467 51 P HA 0.051 nan 4.420 nan 0.000 0.263 51 P C -0.439 176.937 177.300 0.126 0.000 1.195 51 P CA 0.293 63.443 63.100 0.084 0.000 0.762 51 P CB 1.042 32.794 31.700 0.086 0.000 0.799 52 I N 3.153 123.752 120.570 0.048 0.000 2.377 52 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 52 I C 0.830 176.977 176.117 0.049 0.000 1.091 52 I CA -0.502 60.840 61.300 0.069 0.000 1.207 52 I CB -0.526 37.476 38.000 0.004 0.000 1.429 52 I HN 0.622 nan 8.210 nan 0.000 0.491 53 A N 5.649 128.507 122.820 0.062 0.000 2.917 53 A HA -0.183 4.137 4.320 -0.000 0.000 0.286 53 A C 1.151 178.754 177.584 0.033 0.000 1.435 53 A CA 0.998 53.059 52.037 0.041 0.000 0.737 53 A CB -1.323 17.693 19.000 0.027 0.000 1.049 53 A HN 0.666 nan 8.150 nan 0.000 0.483 54 K N -1.197 119.227 120.400 0.039 0.000 10.645 54 K HA -0.178 4.142 4.320 -0.000 0.000 0.521 54 K C -0.108 176.510 176.600 0.029 0.000 0.402 54 K CA 1.626 57.933 56.287 0.032 0.000 1.938 54 K CB -1.923 30.591 32.500 0.023 0.000 0.754 54 K HN 0.916 nan 8.250 nan 0.000 1.186 55 D N 4.551 124.965 120.400 0.022 0.000 2.554 55 D HA -0.013 4.627 4.640 -0.000 0.000 0.251 55 D C -1.532 174.779 176.300 0.018 0.000 1.213 55 D CA -0.157 53.856 54.000 0.020 0.000 0.900 55 D CB 0.500 41.311 40.800 0.018 0.000 1.135 55 D HN 0.194 nan 8.370 nan 0.000 0.522 56 P HA -0.012 nan 4.420 nan 0.000 0.255 56 P C -0.400 176.909 177.300 0.016 0.000 1.427 56 P CA 0.285 63.391 63.100 0.011 0.000 0.863 56 P CB 0.510 32.222 31.700 0.019 0.000 1.444 57 Q N -0.601 119.218 119.800 0.032 0.000 2.433 57 Q HA 0.758 5.098 4.340 -0.000 0.000 0.279 57 Q C -0.292 175.755 176.000 0.078 0.000 1.105 57 Q CA -0.937 54.906 55.803 0.066 0.000 0.815 57 Q CB 2.511 31.290 28.738 0.069 0.000 1.403 57 Q HN -0.019 nan 8.270 nan 0.000 0.435 58 G N 0.476 109.367 108.800 0.152 0.000 2.753 58 G HA2 0.382 4.342 3.960 -0.000 0.000 0.295 58 G HA3 0.382 4.342 3.960 -0.000 0.000 0.295 58 G C -2.212 172.777 174.900 0.147 0.000 1.437 58 G CA -0.424 44.717 45.100 0.068 0.000 1.094 58 G HN 0.420 nan 8.290 nan 0.000 0.540 59 Y N 1.528 121.785 120.300 -0.072 0.000 2.319 59 Y HA 0.664 5.214 4.550 -0.000 0.000 0.328 59 Y C -0.730 175.114 175.900 -0.093 0.000 1.133 59 Y CA -0.419 57.702 58.100 0.033 0.000 1.265 59 Y CB 0.709 39.178 38.460 0.015 0.000 1.218 59 Y HN 0.342 nan 8.280 nan 0.000 0.508 60 F N 5.452 125.230 119.950 -0.286 0.000 2.508 60 F HA 0.625 5.152 4.527 -0.000 0.000 0.325 60 F C -1.038 174.696 175.800 -0.110 0.000 1.090 60 F CA -0.767 57.167 58.000 -0.109 0.000 0.945 60 F CB 1.320 40.271 39.000 -0.082 0.000 1.156 60 F HN 0.227 nan 8.300 nan 0.000 0.463 61 L N 1.033 122.414 121.223 0.263 0.000 2.277 61 L HA 0.644 4.984 4.340 -0.000 0.000 0.254 61 L C -1.768 175.372 176.870 0.449 0.000 1.044 61 L CA -0.944 54.071 54.840 0.290 0.000 0.842 61 L CB 2.203 44.524 42.059 0.437 0.000 1.422 61 L HN 0.731 nan 8.230 nan 0.000 0.422 62 W N 0.802 122.188 121.300 0.144 0.000 4.000 62 W HA 0.495 5.156 4.660 0.000 0.000 0.302 62 W C -2.242 174.368 176.519 0.152 0.000 1.206 62 W CA -0.518 56.954 57.345 0.211 0.000 1.286 62 W CB 0.775 30.292 29.460 0.095 0.000 1.234 62 W HN 0.316 nan 8.180 nan 0.000 0.477 63 Y N 4.999 125.058 120.300 -0.401 0.000 2.338 63 Y HA 0.290 4.840 4.550 -0.000 0.000 0.328 63 Y C 0.481 175.930 175.900 -0.753 0.000 0.965 63 Y CA -1.212 56.659 58.100 -0.382 0.000 1.208 63 Y CB 1.858 40.222 38.460 -0.159 0.000 1.132 63 Y HN 0.268 nan 8.280 nan 0.000 0.469 64 Q N 4.150 123.515 119.800 -0.725 0.000 2.296 64 Q HA 0.461 4.801 4.340 -0.000 0.000 0.262 64 Q C -0.815 175.098 176.000 -0.146 0.000 0.981 64 Q CA -0.363 55.117 55.803 -0.537 0.000 0.905 64 Q CB 1.028 29.632 28.738 -0.223 0.000 1.186 64 Q HN 0.685 nan 8.270 nan 0.000 0.399 65 V N 0.439 120.311 119.914 -0.070 0.000 3.159 65 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 65 V C -1.249 174.900 176.094 0.092 0.000 1.190 65 V CA -1.044 61.271 62.300 0.025 0.000 1.037 65 V CB 2.067 33.904 31.823 0.023 0.000 1.060 65 V HN 0.856 nan 8.190 nan 0.000 0.437 66 E N 2.726 122.982 120.200 0.094 0.000 2.220 66 E HA 0.753 5.103 4.350 -0.000 0.000 0.256 66 E C -0.907 175.766 176.600 0.122 0.000 0.881 66 E CA -0.689 55.780 56.400 0.114 0.000 0.766 66 E CB 1.642 31.377 29.700 0.059 0.000 1.187 66 E HN 0.933 nan 8.360 nan 0.000 0.419 67 M N 2.123 121.837 119.600 0.190 0.000 2.622 67 M HA 0.609 5.089 4.480 -0.000 0.000 0.276 67 M C -2.737 173.645 176.300 0.136 0.000 1.265 67 M CA -2.315 53.054 55.300 0.114 0.000 0.850 67 M CB 2.315 34.940 32.600 0.041 0.000 1.720 67 M HN 0.033 nan 8.290 nan 0.000 0.465 68 P HA -0.050 nan 4.420 nan 0.000 0.259 68 P C 0.379 177.703 177.300 0.040 0.000 1.211 68 P CA 0.470 63.601 63.100 0.051 0.000 0.810 68 P CB 0.192 31.905 31.700 0.022 0.000 0.815 69 E N 4.866 125.131 120.200 0.109 0.000 2.233 69 E HA -0.311 4.039 4.350 -0.000 0.000 0.210 69 E C 0.894 177.504 176.600 0.017 0.000 1.046 69 E CA 2.250 58.729 56.400 0.131 0.000 0.844 69 E CB -1.102 28.667 29.700 0.114 0.000 0.741 69 E HN 0.563 nan 8.360 nan 0.000 0.465 70 D N 1.167 121.557 120.400 -0.017 0.000 2.085 70 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 70 D C 2.075 178.303 176.300 -0.120 0.000 0.981 70 D CA 0.858 54.825 54.000 -0.055 0.000 0.834 70 D CB -0.750 40.024 40.800 -0.043 0.000 0.992 70 D HN 0.210 nan 8.370 nan 0.000 0.457 71 R N 0.504 120.915 120.500 -0.148 0.000 2.241 71 R HA -0.042 4.297 4.340 -0.000 0.000 0.224 71 R C 2.476 178.576 176.300 -0.333 0.000 1.101 71 R CA 0.456 56.395 56.100 -0.269 0.000 0.995 71 R CB -0.539 29.606 30.300 -0.260 0.000 0.870 71 R HN 0.126 nan 8.270 nan 0.000 0.463 72 V N 1.959 121.701 119.914 -0.286 0.000 2.311 72 V HA -0.392 3.728 4.120 -0.000 0.000 0.256 72 V C 1.711 177.620 176.094 -0.309 0.000 1.077 72 V CA 2.070 64.141 62.300 -0.382 0.000 1.067 72 V CB -0.315 31.208 31.823 -0.500 0.000 0.659 72 V HN 0.438 nan 8.190 nan 0.000 0.451 73 N N -0.386 118.169 118.700 -0.243 0.000 2.132 73 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 73 N C 1.511 176.888 175.510 -0.222 0.000 1.038 73 N CA 1.627 54.563 53.050 -0.190 0.000 0.846 73 N CB -0.561 37.846 38.487 -0.134 0.000 1.012 73 N HN 0.585 nan 8.380 nan 0.000 0.429 74 D N 1.824 122.049 120.400 -0.291 0.000 2.248 74 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 74 D C 2.099 178.183 176.300 -0.360 0.000 1.011 74 D CA 0.972 54.758 54.000 -0.357 0.000 0.868 74 D CB -0.644 39.818 40.800 -0.564 0.000 0.931 74 D HN 0.209 nan 8.370 nan 0.000 0.449 75 L N 0.915 121.815 121.223 -0.539 0.000 1.971 75 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 75 L C 2.520 179.376 176.870 -0.023 0.000 1.072 75 L CA 2.487 57.267 54.840 -0.101 0.000 0.758 75 L CB -0.512 41.536 42.059 -0.018 0.000 0.889 75 L HN 0.051 nan 8.230 nan 0.000 0.433 76 A N -0.029 122.727 122.820 -0.107 0.000 1.909 76 A HA -0.398 3.922 4.320 -0.000 0.000 0.221 76 A C 2.447 180.006 177.584 -0.042 0.000 1.223 76 A CA 2.708 54.697 52.037 -0.079 0.000 0.658 76 A CB -0.993 17.950 19.000 -0.094 0.000 0.831 76 A HN 0.645 nan 8.150 nan 0.000 0.462 77 R N -0.724 119.750 120.500 -0.043 0.000 2.070 77 R HA -0.209 4.130 4.340 -0.000 0.000 0.232 77 R C 2.177 178.484 176.300 0.011 0.000 1.138 77 R CA 1.952 58.041 56.100 -0.019 0.000 0.936 77 R CB -0.408 29.876 30.300 -0.027 0.000 0.839 77 R HN 0.496 nan 8.270 nan 0.000 0.429 78 E N 0.754 120.989 120.200 0.058 0.000 2.108 78 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 78 E C 1.913 178.532 176.600 0.033 0.000 1.022 78 E CA 1.991 58.448 56.400 0.095 0.000 0.823 78 E CB -0.365 29.498 29.700 0.270 0.000 0.744 78 E HN 0.477 nan 8.360 nan 0.000 0.456 79 L N -0.198 121.035 121.223 0.016 0.000 2.265 79 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 79 L C 2.086 178.944 176.870 -0.019 0.000 1.117 79 L CA 1.302 56.130 54.840 -0.021 0.000 0.782 79 L CB -0.449 41.583 42.059 -0.046 0.000 0.914 79 L HN 0.136 nan 8.230 nan 0.000 0.441 80 R N -0.324 120.169 120.500 -0.011 0.000 2.334 80 R HA 0.161 4.501 4.340 -0.000 0.000 0.216 80 R C 1.977 178.273 176.300 -0.008 0.000 0.905 80 R CA 0.119 56.213 56.100 -0.011 0.000 1.064 80 R CB -0.057 30.237 30.300 -0.009 0.000 1.046 80 R HN 0.314 nan 8.270 nan 0.000 0.508 81 I N 1.370 121.937 120.570 -0.005 0.000 2.091 81 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 81 I C 0.817 176.929 176.117 -0.008 0.000 1.061 81 I CA 1.240 62.537 61.300 -0.005 0.000 1.317 81 I CB -0.318 37.680 38.000 -0.003 0.000 1.031 81 I HN 0.016 nan 8.210 nan 0.000 0.401 82 R N 2.197 122.690 120.500 -0.012 0.000 2.585 82 R HA -0.046 4.294 4.340 -0.000 0.000 0.275 82 R C 0.481 176.774 176.300 -0.012 0.000 1.018 82 R CA 0.230 56.322 56.100 -0.013 0.000 1.072 82 R CB -0.133 30.157 30.300 -0.017 0.000 0.953 82 R HN 0.236 nan 8.270 nan 0.000 0.419 83 D N 1.091 121.484 120.400 -0.011 0.000 2.277 83 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 83 D C 1.002 177.294 176.300 -0.012 0.000 0.962 83 D CA 0.793 54.787 54.000 -0.010 0.000 0.865 83 D CB 0.173 40.968 40.800 -0.008 0.000 0.939 83 D HN 0.405 nan 8.370 nan 0.000 0.510 84 N N 0.131 118.821 118.700 -0.016 0.000 2.396 84 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 84 N C 0.098 175.597 175.510 -0.018 0.000 1.028 84 N CA 0.194 53.233 53.050 -0.019 0.000 0.893 84 N CB 0.557 39.028 38.487 -0.026 0.000 0.967 84 N HN 0.040 nan 8.380 nan 0.000 0.440 85 V N 2.556 122.460 119.914 -0.016 0.000 2.370 85 V HA 0.124 4.244 4.120 -0.000 0.000 0.257 85 V C 1.321 177.403 176.094 -0.020 0.000 1.064 85 V CA 0.061 62.350 62.300 -0.018 0.000 0.975 85 V CB 0.525 32.339 31.823 -0.016 0.000 1.067 85 V HN 0.093 nan 8.190 nan 0.000 0.485 86 R N 3.432 123.913 120.500 -0.030 0.000 2.300 86 R HA 0.289 4.629 4.340 -0.000 0.000 0.199 86 R C 0.415 176.702 176.300 -0.022 0.000 0.920 86 R CA 0.161 56.246 56.100 -0.024 0.000 1.046 86 R CB 0.369 30.651 30.300 -0.030 0.000 0.984 86 R HN 0.490 nan 8.270 nan 0.000 0.493 87 R N -0.243 120.237 120.500 -0.034 0.000 2.687 87 R HA 0.369 4.709 4.340 -0.000 0.000 0.265 87 R C -1.763 174.528 176.300 -0.016 0.000 1.048 87 R CA -0.569 55.520 56.100 -0.018 0.000 0.884 87 R CB 2.373 32.660 30.300 -0.022 0.000 1.258 87 R HN -0.167 nan 8.270 nan 0.000 0.469 88 V N 2.104 122.021 119.914 0.004 0.000 2.891 88 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 88 V C -0.485 175.622 176.094 0.023 0.000 1.171 88 V CA -0.728 61.575 62.300 0.005 0.000 0.943 88 V CB 2.400 34.214 31.823 -0.014 0.000 1.037 88 V HN 0.807 nan 8.190 nan 0.000 0.427 89 M N 4.494 124.116 119.600 0.037 0.000 2.542 89 M HA 0.403 4.883 4.480 -0.000 0.000 0.273 89 M C -1.348 174.980 176.300 0.047 0.000 1.296 89 M CA -0.157 55.174 55.300 0.051 0.000 0.631 89 M CB 0.999 33.652 32.600 0.089 0.000 1.747 89 M HN 0.499 nan 8.290 nan 0.000 0.378 90 V N 2.270 122.189 119.914 0.008 0.000 2.763 90 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 90 V C 0.147 176.275 176.094 0.057 0.000 1.059 90 V CA 0.135 62.433 62.300 -0.004 0.000 1.138 90 V CB 1.118 32.895 31.823 -0.077 0.000 0.940 90 V HN 0.548 nan 8.190 nan 0.000 0.489 91 V N 3.531 123.513 119.914 0.114 0.000 3.178 91 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 91 V C -0.317 175.909 176.094 0.219 0.000 1.262 91 V CA -1.250 61.142 62.300 0.153 0.000 1.030 91 V CB 2.333 34.229 31.823 0.122 0.000 1.074 91 V HN 0.882 nan 8.190 nan 0.000 0.438 92 K N 1.382 121.873 120.400 0.152 0.000 2.249 92 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 92 K C -0.007 176.585 176.600 -0.014 0.000 1.033 92 K CA -0.118 56.162 56.287 -0.012 0.000 0.946 92 K CB 0.960 33.419 32.500 -0.068 0.000 1.005 92 K HN 0.773 nan 8.250 nan 0.000 0.469 93 S N 2.825 118.488 115.700 -0.063 0.000 2.576 93 S HA 0.136 4.606 4.470 -0.000 0.000 0.276 93 S C -0.671 173.927 174.600 -0.003 0.000 1.339 93 S CA -0.541 57.663 58.200 0.006 0.000 1.039 93 S CB 1.037 64.242 63.200 0.009 0.000 0.902 93 S HN 0.556 nan 8.310 nan 0.000 0.516 94 Q N 0.812 120.634 119.800 0.036 0.000 2.331 94 Q HA 0.270 4.610 4.340 -0.000 0.000 0.272 94 Q C -1.161 174.870 176.000 0.052 0.000 1.062 94 Q CA -0.565 55.254 55.803 0.025 0.000 0.806 94 Q CB 2.083 30.834 28.738 0.021 0.000 1.312 94 Q HN 0.592 nan 8.270 nan 0.000 0.431 95 E N 2.995 123.222 120.200 0.046 0.000 2.366 95 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 95 E C -2.085 174.576 176.600 0.101 0.000 1.015 95 E CA -1.364 55.076 56.400 0.066 0.000 0.906 95 E CB -0.142 29.592 29.700 0.057 0.000 0.979 95 E HN 0.307 nan 8.360 nan 0.000 0.443 96 P HA -0.155 nan 4.420 nan 0.000 0.268 96 P C -1.126 176.297 177.300 0.205 0.000 1.171 96 P CA 0.790 63.961 63.100 0.119 0.000 0.761 96 P CB 0.221 31.961 31.700 0.067 0.000 0.786 97 F N 3.757 123.712 119.950 0.008 0.000 2.671 97 F HA 0.435 4.962 4.527 0.000 0.000 0.332 97 F C -1.344 174.457 175.800 0.002 0.000 1.189 97 F CA -0.882 57.122 58.000 0.005 0.000 0.988 97 F CB 0.775 39.780 39.000 0.008 0.000 1.258 97 F HN 0.009 nan 8.300 nan 0.000 0.471 98 L N 3.415 124.422 121.223 -0.360 0.000 2.283 98 L HA 1.033 5.373 4.340 -0.000 0.000 0.259 98 L C -0.513 176.142 176.870 -0.359 0.000 1.027 98 L CA -1.684 52.998 54.840 -0.263 0.000 0.828 98 L CB 0.521 42.496 42.059 -0.140 0.000 1.380 98 L HN 0.527 nan 8.230 nan 0.000 0.425 99 A N -0.199 122.500 122.820 -0.202 0.000 2.282 99 A HA 0.640 4.960 4.320 -0.000 0.000 0.319 99 A C 0.084 177.594 177.584 -0.124 0.000 1.121 99 A CA -0.266 51.672 52.037 -0.164 0.000 0.836 99 A CB -0.250 18.694 19.000 -0.093 0.000 1.146 99 A HN 0.969 nan 8.150 nan 0.000 0.494 100 N N -0.898 117.740 118.700 -0.104 0.000 2.746 100 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 100 N C 0.340 175.800 175.510 -0.084 0.000 1.055 100 N CA -0.041 52.963 53.050 -0.076 0.000 0.699 100 N CB -1.238 37.214 38.487 -0.058 0.000 0.919 100 N HN 1.140 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.758 122.820 -0.104 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 101 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486