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 2v9a_1_B DATA FIRST_RESID 4 DATA SEQUENCE TEERLHYQVG QRALIQAMQI SAMPELVEAV QKRDLARIKA LIDPMRSFSD DATA SEQUENCE ATYITVGDAS GQRLYXXXXX XXXXXXXXXX XXXXXINAKS YVSVRKGSLG DATA SEQUENCE SSLRGKSPIQ DATGKVIGIV SVGYTI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.668 174.700 -0.053 0.000 1.109 4 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 4 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 5 E N 1.777 121.953 120.200 -0.039 0.000 2.274 5 E HA -0.014 4.337 4.350 0.001 0.000 0.194 5 E C 1.727 178.294 176.600 -0.055 0.000 0.996 5 E CA 1.169 57.549 56.400 -0.034 0.000 0.840 5 E CB 0.067 29.758 29.700 -0.015 0.000 0.772 5 E HN 0.598 nan 8.360 nan 0.000 0.491 6 E N 0.891 121.045 120.200 -0.078 0.000 2.230 6 E HA -0.106 4.245 4.350 0.001 0.000 0.192 6 E C 2.318 178.703 176.600 -0.359 0.000 0.987 6 E CA 0.807 57.132 56.400 -0.125 0.000 0.841 6 E CB 0.018 29.683 29.700 -0.058 0.000 0.783 6 E HN 0.329 nan 8.360 nan 0.000 0.481 7 R N 0.875 121.208 120.500 -0.278 0.000 2.341 7 R HA -0.005 4.336 4.340 0.001 0.000 0.213 7 R C 1.803 177.934 176.300 -0.282 0.000 1.082 7 R CA 0.819 56.722 56.100 -0.329 0.000 1.017 7 R CB -1.367 28.848 30.300 -0.142 0.000 0.860 7 R HN 0.153 nan 8.270 nan 0.000 0.473 8 L N 1.204 122.309 121.223 -0.197 0.000 2.873 8 L HA 0.106 4.447 4.340 0.001 0.000 0.252 8 L C 0.937 177.819 176.870 0.020 0.000 1.266 8 L CA -0.016 54.806 54.840 -0.029 0.000 1.111 8 L CB -0.642 41.423 42.059 0.009 0.000 1.440 8 L HN 0.563 nan 8.230 nan 0.000 0.427 9 H N -1.605 117.506 119.070 0.068 0.000 2.489 9 H HA -0.252 4.305 4.556 0.001 0.000 0.293 9 H C 1.969 177.319 175.328 0.037 0.000 1.066 9 H CA 1.382 57.453 56.048 0.038 0.000 1.305 9 H CB 0.027 29.816 29.762 0.045 0.000 1.386 9 H HN 0.462 nan 8.280 nan 0.000 0.551 10 Y N 1.965 122.303 120.300 0.063 0.000 2.241 10 Y HA -0.348 4.203 4.550 0.001 0.000 0.286 10 Y C 2.503 178.393 175.900 -0.017 0.000 1.166 10 Y CA 1.921 60.031 58.100 0.017 0.000 1.203 10 Y CB -0.238 38.221 38.460 -0.001 0.000 0.977 10 Y HN 0.191 nan 8.280 nan 0.000 0.529 11 Q N -0.574 119.135 119.800 -0.151 0.000 2.016 11 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 11 Q C 2.237 178.061 176.000 -0.292 0.000 0.978 11 Q CA 2.174 57.817 55.803 -0.266 0.000 0.833 11 Q CB -0.259 28.426 28.738 -0.089 0.000 0.895 11 Q HN 0.421 nan 8.270 nan 0.000 0.427 12 V N 0.034 119.819 119.914 -0.216 0.000 2.379 12 V HA -0.151 3.970 4.120 0.001 0.000 0.245 12 V C 2.172 178.050 176.094 -0.360 0.000 1.044 12 V CA 1.829 63.912 62.300 -0.362 0.000 1.036 12 V CB -0.887 30.808 31.823 -0.214 0.000 0.664 12 V HN 0.643 nan 8.190 nan 0.000 0.453 13 G N -1.211 107.479 108.800 -0.183 0.000 2.421 13 G HA2 -0.348 3.612 3.960 0.001 0.000 0.216 13 G HA3 -0.348 3.612 3.960 0.001 0.000 0.216 13 G C 1.525 176.327 174.900 -0.164 0.000 1.171 13 G CA 1.043 46.071 45.100 -0.121 0.000 0.775 13 G HN 0.530 nan 8.290 nan 0.000 0.543 14 Q N -0.249 119.397 119.800 -0.256 0.000 2.167 14 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 14 Q C 2.955 178.825 176.000 -0.217 0.000 0.970 14 Q CA 1.120 56.770 55.803 -0.255 0.000 0.855 14 Q CB 0.062 28.532 28.738 -0.447 0.000 0.911 14 Q HN 0.327 nan 8.270 nan 0.000 0.438 15 R N -0.368 119.967 120.500 -0.275 0.000 2.066 15 R HA 0.005 4.345 4.340 0.001 0.000 0.232 15 R C 2.413 178.620 176.300 -0.155 0.000 1.131 15 R CA 1.111 57.071 56.100 -0.234 0.000 0.955 15 R CB -1.492 28.604 30.300 -0.339 0.000 0.851 15 R HN 0.593 nan 8.270 nan 0.000 0.432 16 A N 0.879 123.582 122.820 -0.196 0.000 1.978 16 A HA -0.095 4.226 4.320 0.001 0.000 0.220 16 A C 2.203 179.770 177.584 -0.029 0.000 1.170 16 A CA 1.637 53.676 52.037 0.003 0.000 0.636 16 A CB -0.541 18.494 19.000 0.058 0.000 0.810 16 A HN 0.323 nan 8.150 nan 0.000 0.448 17 L N 0.161 121.343 121.223 -0.068 0.000 2.005 17 L HA -0.102 4.238 4.340 0.001 0.000 0.207 17 L C 2.250 179.092 176.870 -0.046 0.000 1.072 17 L CA 1.847 56.651 54.840 -0.061 0.000 0.744 17 L CB -0.521 41.508 42.059 -0.051 0.000 0.895 17 L HN 0.452 nan 8.230 nan 0.000 0.433 18 I N -0.859 119.683 120.570 -0.046 0.000 2.179 18 I HA -0.326 3.844 4.170 0.001 0.000 0.242 18 I C 2.507 178.614 176.117 -0.018 0.000 1.088 18 I CA 1.383 62.665 61.300 -0.031 0.000 1.357 18 I CB -0.549 37.430 38.000 -0.035 0.000 1.051 18 I HN 0.400 nan 8.210 nan 0.000 0.409 19 Q N 0.660 120.456 119.800 -0.007 0.000 2.170 19 Q HA -0.177 4.164 4.340 0.001 0.000 0.203 19 Q C 2.438 178.432 176.000 -0.010 0.000 0.976 19 Q CA 1.638 57.447 55.803 0.010 0.000 0.858 19 Q CB -0.198 28.572 28.738 0.053 0.000 0.907 19 Q HN 0.609 nan 8.270 nan 0.000 0.433 20 A N 0.640 123.444 122.820 -0.026 0.000 1.872 20 A HA -0.132 4.188 4.320 0.001 0.000 0.214 20 A C 2.042 179.603 177.584 -0.038 0.000 1.187 20 A CA 0.990 53.000 52.037 -0.046 0.000 0.614 20 A CB -0.412 18.541 19.000 -0.078 0.000 0.826 20 A HN 0.247 nan 8.150 nan 0.000 0.442 21 M N -0.605 118.976 119.600 -0.033 0.000 2.108 21 M HA -0.224 4.256 4.480 0.001 0.000 0.261 21 M C 2.451 178.742 176.300 -0.015 0.000 1.066 21 M CA 1.430 56.717 55.300 -0.021 0.000 1.107 21 M CB -0.391 32.200 32.600 -0.015 0.000 1.356 21 M HN 0.409 nan 8.290 nan 0.000 0.406 22 Q N 0.321 120.113 119.800 -0.013 0.000 1.969 22 Q HA -0.039 4.302 4.340 0.001 0.000 0.198 22 Q C 2.102 178.095 176.000 -0.012 0.000 0.978 22 Q CA 1.539 57.337 55.803 -0.009 0.000 0.830 22 Q CB -0.639 28.098 28.738 -0.003 0.000 0.896 22 Q HN 0.574 nan 8.270 nan 0.000 0.431 23 I N 1.706 122.266 120.570 -0.017 0.000 2.248 23 I HA -0.298 3.873 4.170 0.001 0.000 0.248 23 I C 2.421 178.520 176.117 -0.029 0.000 1.107 23 I CA 1.659 62.943 61.300 -0.027 0.000 1.373 23 I CB -0.461 37.517 38.000 -0.036 0.000 1.055 23 I HN 0.198 nan 8.210 nan 0.000 0.418 24 S N 0.637 116.322 115.700 -0.025 0.000 2.481 24 S HA 0.068 4.538 4.470 0.001 0.000 0.231 24 S C 1.819 176.409 174.600 -0.015 0.000 0.996 24 S CA 0.571 58.759 58.200 -0.021 0.000 0.942 24 S CB -0.041 63.147 63.200 -0.020 0.000 0.768 24 S HN 0.396 nan 8.310 nan 0.000 0.520 25 A N 0.678 123.490 122.820 -0.013 0.000 2.308 25 A HA 0.528 4.849 4.320 0.001 0.000 0.217 25 A C 0.833 178.411 177.584 -0.010 0.000 1.216 25 A CA -0.432 51.600 52.037 -0.009 0.000 0.864 25 A CB -0.410 18.587 19.000 -0.006 0.000 0.902 25 A HN 0.546 nan 8.150 nan 0.000 0.499 26 M N 0.998 120.589 119.600 -0.014 0.000 2.268 26 M HA 0.098 4.578 4.480 0.001 0.000 0.349 26 M C -1.616 174.675 176.300 -0.015 0.000 1.485 26 M CA -1.310 53.981 55.300 -0.014 0.000 1.094 26 M CB 0.720 33.307 32.600 -0.020 0.000 1.843 26 M HN -0.016 nan 8.290 nan 0.000 0.460 27 P HA -0.194 nan 4.420 nan 0.000 0.215 27 P C 0.596 177.887 177.300 -0.014 0.000 1.157 27 P CA 1.487 64.581 63.100 -0.010 0.000 0.874 27 P CB 0.082 31.777 31.700 -0.007 0.000 0.790 28 E N -0.748 119.442 120.200 -0.017 0.000 2.118 28 E HA -0.166 4.185 4.350 0.001 0.000 0.195 28 E C 1.922 178.504 176.600 -0.030 0.000 0.992 28 E CA 0.690 57.076 56.400 -0.022 0.000 0.804 28 E CB -0.651 29.035 29.700 -0.024 0.000 0.741 28 E HN 0.145 nan 8.360 nan 0.000 0.458 29 L N 0.947 122.149 121.223 -0.034 0.000 2.072 29 L HA -0.102 4.238 4.340 0.001 0.000 0.205 29 L C 2.317 179.170 176.870 -0.028 0.000 1.079 29 L CA 1.192 56.007 54.840 -0.041 0.000 0.752 29 L CB -0.502 41.529 42.059 -0.046 0.000 0.906 29 L HN 0.045 nan 8.230 nan 0.000 0.436 30 V N 1.007 120.909 119.914 -0.020 0.000 2.255 30 V HA -0.299 3.821 4.120 0.001 0.000 0.247 30 V C 3.145 179.232 176.094 -0.012 0.000 1.051 30 V CA 2.375 64.667 62.300 -0.013 0.000 1.018 30 V CB -1.302 30.516 31.823 -0.009 0.000 0.641 30 V HN 0.655 nan 8.190 nan 0.000 0.445 31 E N 0.019 120.211 120.200 -0.013 0.000 2.058 31 E HA -0.244 4.107 4.350 0.001 0.000 0.194 31 E C 2.250 178.843 176.600 -0.012 0.000 0.997 31 E CA 2.003 58.397 56.400 -0.011 0.000 0.801 31 E CB -1.030 28.663 29.700 -0.011 0.000 0.746 31 E HN 0.718 nan 8.360 nan 0.000 0.450 32 A N 0.410 123.220 122.820 -0.018 0.000 1.883 32 A HA -0.052 4.268 4.320 0.001 0.000 0.217 32 A C 2.748 180.324 177.584 -0.013 0.000 1.186 32 A CA 2.079 54.104 52.037 -0.019 0.000 0.624 32 A CB -0.769 18.212 19.000 -0.031 0.000 0.822 32 A HN 0.538 nan 8.150 nan 0.000 0.444 33 V N 0.004 119.911 119.914 -0.013 0.000 2.392 33 V HA -0.349 3.771 4.120 0.001 0.000 0.249 33 V C 2.645 178.738 176.094 -0.002 0.000 1.059 33 V CA 2.361 64.658 62.300 -0.006 0.000 1.051 33 V CB -0.939 30.881 31.823 -0.005 0.000 0.658 33 V HN 0.653 nan 8.190 nan 0.000 0.455 34 Q N -0.194 119.604 119.800 -0.003 0.000 2.079 34 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 34 Q C 1.951 177.950 176.000 -0.001 0.000 0.974 34 Q CA 1.190 56.992 55.803 -0.001 0.000 0.840 34 Q CB -0.130 28.607 28.738 -0.002 0.000 0.898 34 Q HN 0.590 nan 8.270 nan 0.000 0.430 35 K N -0.073 120.326 120.400 -0.003 0.000 2.458 35 K HA 0.144 4.464 4.320 0.001 0.000 0.194 35 K C 0.491 177.091 176.600 -0.001 0.000 1.024 35 K CA 0.506 56.792 56.287 -0.002 0.000 1.108 35 K CB 0.141 32.639 32.500 -0.004 0.000 0.846 35 K HN 0.153 nan 8.250 nan 0.000 0.518 36 R N 1.762 122.262 120.500 0.001 0.000 3.516 36 R HA -0.182 4.159 4.340 0.001 0.000 0.271 36 R C -0.085 176.216 176.300 0.002 0.000 1.098 36 R CA 1.479 57.581 56.100 0.003 0.000 0.732 36 R CB -3.431 26.872 30.300 0.005 0.000 1.152 36 R HN 0.354 nan 8.270 nan 0.000 0.455 37 D N 0.299 120.698 120.400 -0.003 0.000 2.688 37 D HA 0.290 4.931 4.640 0.001 0.000 0.228 37 D C 1.292 177.587 176.300 -0.007 0.000 1.116 37 D CA -0.460 53.536 54.000 -0.006 0.000 1.023 37 D CB 0.017 40.810 40.800 -0.011 0.000 1.100 37 D HN 0.388 nan 8.370 nan 0.000 0.487 38 L N 1.436 122.661 121.223 0.004 0.000 2.127 38 L HA -0.152 4.189 4.340 0.001 0.000 0.211 38 L C 2.422 179.296 176.870 0.007 0.000 1.089 38 L CA 1.406 56.255 54.840 0.015 0.000 0.757 38 L CB -0.626 41.453 42.059 0.033 0.000 0.899 38 L HN 0.310 nan 8.230 nan 0.000 0.434 39 A N -0.864 121.957 122.820 0.001 0.000 1.968 39 A HA -0.187 4.133 4.320 0.001 0.000 0.217 39 A C 2.459 180.029 177.584 -0.025 0.000 1.169 39 A CA 1.408 53.443 52.037 -0.004 0.000 0.638 39 A CB -0.397 18.602 19.000 -0.002 0.000 0.812 39 A HN 0.323 nan 8.150 nan 0.000 0.446 40 R N -0.183 120.299 120.500 -0.030 0.000 2.090 40 R HA -0.052 4.289 4.340 0.001 0.000 0.228 40 R C 1.791 178.045 176.300 -0.076 0.000 1.110 40 R CA 1.969 58.043 56.100 -0.044 0.000 0.973 40 R CB -0.719 29.561 30.300 -0.034 0.000 0.869 40 R HN 0.332 nan 8.270 nan 0.000 0.440 41 I N 0.483 121.001 120.570 -0.088 0.000 2.353 41 I HA -0.054 4.117 4.170 0.001 0.000 0.248 41 I C 2.446 178.400 176.117 -0.272 0.000 1.119 41 I CA 1.265 62.470 61.300 -0.158 0.000 1.417 41 I CB -0.876 37.047 38.000 -0.128 0.000 1.078 41 I HN 0.358 nan 8.210 nan 0.000 0.421 42 K N 1.180 121.471 120.400 -0.182 0.000 2.074 42 K HA -0.206 4.115 4.320 0.001 0.000 0.209 42 K C 2.101 178.592 176.600 -0.181 0.000 1.048 42 K CA 1.837 58.023 56.287 -0.169 0.000 0.926 42 K CB -0.311 32.202 32.500 0.022 0.000 0.713 42 K HN 0.473 nan 8.250 nan 0.000 0.444 43 A N 0.166 122.910 122.820 -0.126 0.000 2.169 43 A HA 0.098 4.418 4.320 0.001 0.000 0.212 43 A C 1.535 179.033 177.584 -0.144 0.000 1.153 43 A CA 0.417 52.389 52.037 -0.108 0.000 0.756 43 A CB 0.015 18.977 19.000 -0.063 0.000 0.813 43 A HN 0.292 nan 8.150 nan 0.000 0.471 44 L N -0.495 120.618 121.223 -0.183 0.000 2.667 44 L HA 0.124 4.465 4.340 0.001 0.000 0.232 44 L C 0.982 177.704 176.870 -0.247 0.000 1.138 44 L CA 0.013 54.746 54.840 -0.177 0.000 0.921 44 L CB 0.453 42.431 42.059 -0.135 0.000 1.180 44 L HN 0.327 nan 8.230 nan 0.000 0.487 45 I N -3.315 117.045 120.570 -0.349 0.000 4.922 45 I HA 0.098 4.269 4.170 0.001 0.000 0.331 45 I C 1.714 177.639 176.117 -0.320 0.000 1.260 45 I CA -0.094 60.965 61.300 -0.401 0.000 1.366 45 I CB 0.092 37.676 38.000 -0.693 0.000 1.386 45 I HN 0.097 nan 8.210 nan 0.000 0.483 46 D N 1.743 121.982 120.400 -0.269 0.000 2.106 46 D HA -0.125 4.516 4.640 0.001 0.000 0.191 46 D C -0.204 175.930 176.300 -0.276 0.000 0.997 46 D CA 2.116 56.032 54.000 -0.140 0.000 0.834 46 D CB -1.373 39.382 40.800 -0.075 0.000 0.956 46 D HN 0.332 nan 8.370 nan 0.000 0.448 47 P HA -0.116 nan 4.420 nan 0.000 0.211 47 P C 1.791 178.165 177.300 -1.543 0.000 1.179 47 P CA 1.190 63.705 63.100 -0.975 0.000 0.910 47 P CB -0.146 31.014 31.700 -0.900 0.000 0.785 48 M N -1.501 117.456 119.600 -1.073 0.000 2.192 48 M HA -0.250 4.230 4.480 0.001 0.000 0.259 48 M C 2.379 178.537 176.300 -0.238 0.000 1.071 48 M CA 1.817 56.796 55.300 -0.534 0.000 1.082 48 M CB -0.666 31.805 32.600 -0.214 0.000 1.373 48 M HN -0.141 nan 8.290 nan 0.000 0.408 49 R N 0.466 120.828 120.500 -0.229 0.000 2.073 49 R HA -0.122 4.218 4.340 0.001 0.000 0.234 49 R C 2.583 178.864 176.300 -0.032 0.000 1.134 49 R CA 1.997 58.045 56.100 -0.087 0.000 0.952 49 R CB -0.409 29.874 30.300 -0.028 0.000 0.850 49 R HN 0.496 nan 8.270 nan 0.000 0.433 50 S N -0.226 115.459 115.700 -0.026 0.000 2.406 50 S HA -0.062 4.408 4.470 0.001 0.000 0.228 50 S C 1.668 176.415 174.600 0.246 0.000 1.020 50 S CA 0.677 58.932 58.200 0.091 0.000 0.965 50 S CB -0.253 63.010 63.200 0.104 0.000 0.798 50 S HN 0.083 nan 8.310 nan 0.000 0.488 51 F N 3.081 123.030 119.950 -0.002 0.000 2.025 51 F HA -0.041 4.486 4.527 0.000 0.000 0.297 51 F C 2.031 177.835 175.800 0.006 0.000 1.132 51 F CA 0.579 58.579 58.000 0.001 0.000 1.191 51 F CB -1.290 37.708 39.000 -0.003 0.000 0.963 51 F HN 0.264 nan 8.300 nan 0.000 0.481 52 S N 0.547 116.381 115.700 0.223 0.000 2.614 52 S HA 0.102 4.572 4.470 0.001 0.000 0.265 52 S C 0.394 175.040 174.600 0.075 0.000 1.303 52 S CA -0.573 57.708 58.200 0.134 0.000 1.000 52 S CB 1.043 64.306 63.200 0.105 0.000 0.935 52 S HN 0.184 nan 8.310 nan 0.000 0.551 53 D N 0.863 121.330 120.400 0.112 0.000 2.352 53 D HA 0.245 4.886 4.640 0.001 0.000 0.232 53 D C 1.006 177.229 176.300 -0.128 0.000 1.055 53 D CA 0.409 54.459 54.000 0.083 0.000 0.891 53 D CB -0.799 40.120 40.800 0.198 0.000 0.897 53 D HN 0.771 nan 8.370 nan 0.000 0.529 54 A N 0.277 122.842 122.820 -0.424 0.000 2.583 54 A HA 0.026 4.347 4.320 0.001 0.000 0.231 54 A C 1.640 178.930 177.584 -0.491 0.000 1.065 54 A CA 0.402 51.848 52.037 -0.986 0.000 0.760 54 A CB 0.315 18.900 19.000 -0.692 0.000 1.001 54 A HN 0.120 nan 8.150 nan 0.000 0.509 55 T N 0.197 114.469 114.554 -0.470 0.000 2.896 55 T HA 0.230 4.581 4.350 0.001 0.000 0.263 55 T C 0.066 174.799 174.700 0.056 0.000 1.050 55 T CA 2.110 64.147 62.100 -0.105 0.000 1.140 55 T CB -0.397 68.499 68.868 0.047 0.000 0.877 55 T HN 0.882 nan 8.240 nan 0.000 0.457 56 Y N -1.510 118.688 120.300 -0.170 0.000 2.702 56 Y HA 0.646 5.196 4.550 0.000 0.000 0.336 56 Y C -2.161 173.691 175.900 -0.080 0.000 1.203 56 Y CA -1.986 56.053 58.100 -0.103 0.000 1.072 56 Y CB 0.775 39.185 38.460 -0.083 0.000 1.327 56 Y HN -0.127 nan 8.280 nan 0.000 0.456 57 I N 1.760 122.376 120.570 0.076 0.000 2.647 57 I HA 0.572 4.742 4.170 0.001 0.000 0.295 57 I C -1.141 175.115 176.117 0.232 0.000 1.078 57 I CA -0.920 60.401 61.300 0.034 0.000 1.048 57 I CB 2.727 40.747 38.000 0.034 0.000 1.239 57 I HN 0.773 nan 8.210 nan 0.000 0.421 58 T N 4.636 119.289 114.554 0.165 0.000 2.890 58 T HA 0.379 4.730 4.350 0.001 0.000 0.295 58 T C -0.517 174.263 174.700 0.134 0.000 0.993 58 T CA -0.415 61.806 62.100 0.203 0.000 0.979 58 T CB 1.750 70.742 68.868 0.206 0.000 0.967 58 T HN 0.156 nan 8.240 nan 0.000 0.441 59 V N 3.490 123.504 119.914 0.165 0.000 2.350 59 V HA 0.771 4.891 4.120 0.001 0.000 0.276 59 V C 0.766 176.909 176.094 0.082 0.000 1.028 59 V CA -0.190 62.162 62.300 0.086 0.000 0.860 59 V CB 1.215 33.063 31.823 0.043 0.000 0.990 59 V HN 1.022 nan 8.190 nan 0.000 0.453 60 G N 2.848 111.679 108.800 0.052 0.000 3.108 60 G HA2 0.773 4.734 3.960 0.001 0.000 0.268 60 G HA3 0.773 4.734 3.960 0.001 0.000 0.268 60 G C -0.840 174.078 174.900 0.031 0.000 1.361 60 G CA 0.242 45.368 45.100 0.044 0.000 1.047 60 G HN 0.752 nan 8.290 nan 0.000 0.540 61 D N -1.828 118.588 120.400 0.027 0.000 2.525 61 D HA 0.662 5.303 4.640 0.001 0.000 0.249 61 D C 1.282 177.595 176.300 0.022 0.000 1.072 61 D CA 0.247 54.259 54.000 0.021 0.000 1.067 61 D CB 1.361 42.172 40.800 0.018 0.000 1.282 61 D HN 0.925 nan 8.370 nan 0.000 0.587 62 A N -0.628 122.203 122.820 0.019 0.000 2.178 62 A HA 0.181 4.501 4.320 0.001 0.000 0.218 62 A C 1.952 179.548 177.584 0.020 0.000 1.157 62 A CA 2.277 54.326 52.037 0.020 0.000 0.689 62 A CB -0.318 18.692 19.000 0.017 0.000 0.787 62 A HN 0.428 nan 8.150 nan 0.000 0.465 63 S N -2.354 113.358 115.700 0.019 0.000 2.524 63 S HA 0.395 4.865 4.470 0.001 0.000 0.215 63 S C 1.373 175.985 174.600 0.019 0.000 0.986 63 S CA 0.685 58.895 58.200 0.017 0.000 0.911 63 S CB 0.511 63.719 63.200 0.014 0.000 0.805 63 S HN 1.505 nan 8.310 nan 0.000 0.501 64 G N 0.415 109.228 108.800 0.023 0.000 2.179 64 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 64 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 64 G C 0.103 175.016 174.900 0.022 0.000 0.990 64 G CA 0.035 45.150 45.100 0.025 0.000 0.646 64 G HN 0.842 nan 8.290 nan 0.000 0.517 65 Q N -0.030 119.782 119.800 0.020 0.000 2.332 65 Q HA 0.775 5.115 4.340 0.001 0.000 0.263 65 Q C 0.424 176.439 176.000 0.025 0.000 0.979 65 Q CA 1.232 57.045 55.803 0.018 0.000 0.885 65 Q CB -0.138 28.609 28.738 0.015 0.000 1.218 65 Q HN 2.101 nan 8.270 nan 0.000 0.405 66 R N 1.671 122.185 120.500 0.024 0.000 2.357 66 R HA 0.659 4.999 4.340 0.001 0.000 0.296 66 R C 0.463 176.791 176.300 0.047 0.000 1.052 66 R CA -0.010 56.112 56.100 0.037 0.000 0.988 66 R CB 0.106 30.419 30.300 0.020 0.000 1.025 66 R HN 0.889 nan 8.270 nan 0.000 0.469 67 L N 0.822 122.092 121.223 0.079 0.000 3.014 67 L HA 0.460 4.800 4.340 0.001 0.000 0.263 67 L C -0.664 176.316 176.870 0.183 0.000 1.207 67 L CA -0.052 54.841 54.840 0.089 0.000 1.017 67 L CB -0.231 41.865 42.059 0.061 0.000 1.360 67 L HN 0.837 nan 8.230 nan 0.000 0.560 90 N N 1.090 119.834 118.700 0.074 0.000 3.354 90 N HA 0.395 5.136 4.740 0.001 0.000 0.196 90 N C -0.240 175.298 175.510 0.047 0.000 1.486 90 N CA 0.660 53.739 53.050 0.048 0.000 0.768 90 N CB 1.747 40.251 38.487 0.029 0.000 1.625 90 N HN 1.565 nan 8.380 nan 0.000 0.636 91 A N 1.248 124.098 122.820 0.050 0.000 2.905 91 A HA -0.223 4.097 4.320 0.001 0.000 0.260 91 A C -0.414 177.201 177.584 0.051 0.000 1.398 91 A CA 1.478 53.540 52.037 0.042 0.000 0.840 91 A CB -1.722 17.295 19.000 0.030 0.000 1.059 91 A HN 0.558 nan 8.150 nan 0.000 0.647 92 K N -0.583 119.864 120.400 0.078 0.000 2.508 92 K HA 0.669 4.989 4.320 0.001 0.000 0.260 92 K C -0.565 176.127 176.600 0.152 0.000 0.949 92 K CA -0.348 55.997 56.287 0.097 0.000 0.834 92 K CB 2.112 34.666 32.500 0.091 0.000 1.365 92 K HN 0.234 nan 8.250 nan 0.000 0.437 93 S N 0.802 116.581 115.700 0.131 0.000 2.638 93 S HA 0.714 5.185 4.470 0.001 0.000 0.298 93 S C -1.175 173.552 174.600 0.213 0.000 1.111 93 S CA -0.731 57.528 58.200 0.100 0.000 1.027 93 S CB 0.675 63.886 63.200 0.020 0.000 1.064 93 S HN 0.628 nan 8.310 nan 0.000 0.525 94 Y N -2.158 118.148 120.300 0.011 0.000 2.895 94 Y HA 0.716 5.266 4.550 0.001 0.000 0.339 94 Y C -1.982 173.925 175.900 0.012 0.000 1.363 94 Y CA -1.388 56.719 58.100 0.013 0.000 1.085 94 Y CB 0.434 38.903 38.460 0.015 0.000 1.500 94 Y HN 0.315 nan 8.280 nan 0.000 0.442 95 V N 1.978 122.004 119.914 0.187 0.000 2.444 95 V HA 0.549 4.669 4.120 0.001 0.000 0.294 95 V C -0.381 175.840 176.094 0.211 0.000 1.022 95 V CA -0.488 61.854 62.300 0.071 0.000 0.850 95 V CB 1.264 33.119 31.823 0.053 0.000 0.992 95 V HN 0.820 nan 8.190 nan 0.000 0.426 96 S N 4.226 120.006 115.700 0.132 0.000 2.554 96 S HA 0.752 5.222 4.470 0.001 0.000 0.278 96 S C -0.694 173.964 174.600 0.096 0.000 1.242 96 S CA -0.396 57.920 58.200 0.193 0.000 1.051 96 S CB 1.285 64.610 63.200 0.209 0.000 0.986 96 S HN 0.512 nan 8.310 nan 0.000 0.502 97 V N 3.628 123.592 119.914 0.082 0.000 2.525 97 V HA 0.810 4.931 4.120 0.001 0.000 0.299 97 V C 0.194 176.306 176.094 0.030 0.000 1.034 97 V CA -0.834 61.485 62.300 0.032 0.000 0.863 97 V CB 1.352 33.181 31.823 0.010 0.000 0.999 97 V HN 0.979 nan 8.190 nan 0.000 0.423 98 R N 2.276 122.788 120.500 0.020 0.000 2.435 98 R HA 0.849 5.189 4.340 0.001 0.000 0.308 98 R C -0.269 176.036 176.300 0.007 0.000 0.975 98 R CA -0.177 55.936 56.100 0.022 0.000 0.867 98 R CB 1.074 31.396 30.300 0.036 0.000 1.171 98 R HN 0.996 nan 8.270 nan 0.000 0.470 99 K N 0.030 120.433 120.400 0.005 0.000 2.118 99 K HA 0.900 5.220 4.320 0.001 0.000 0.267 99 K C 0.658 177.265 176.600 0.011 0.000 0.991 99 K CA -0.506 55.784 56.287 0.004 0.000 0.916 99 K CB 1.546 34.052 32.500 0.009 0.000 1.041 99 K HN 2.348 nan 8.250 nan 0.000 0.455 100 G N -0.095 108.712 108.800 0.012 0.000 2.414 100 G HA2 0.468 4.429 3.960 0.001 0.000 0.213 100 G HA3 0.468 4.429 3.960 0.001 0.000 0.213 100 G C -0.203 174.704 174.900 0.011 0.000 1.444 100 G CA 0.531 45.638 45.100 0.012 0.000 1.076 100 G HN 2.092 nan 8.290 nan 0.000 0.638 101 S N -0.801 114.906 115.700 0.013 0.000 2.994 101 S HA 0.359 4.830 4.470 0.001 0.000 0.848 101 S C 1.106 175.715 174.600 0.014 0.000 0.929 101 S CA 1.084 59.291 58.200 0.011 0.000 1.388 101 S CB -1.292 61.912 63.200 0.006 0.000 1.001 101 S HN 2.792 nan 8.310 nan 0.000 0.347 102 L N 1.690 122.924 121.223 0.017 0.000 3.664 102 L HA 0.218 4.559 4.340 0.001 0.000 0.560 102 L C 2.024 178.910 176.870 0.027 0.000 1.285 102 L CA 1.875 56.727 54.840 0.021 0.000 0.864 102 L CB -2.727 39.342 42.059 0.017 0.000 1.512 102 L HN 3.061 nan 8.230 nan 0.000 0.853 103 G N -0.734 108.085 108.800 0.031 0.000 2.598 103 G HA2 0.381 4.341 3.960 0.001 0.000 0.244 103 G HA3 0.381 4.341 3.960 0.001 0.000 0.244 103 G C 0.432 175.344 174.900 0.020 0.000 1.302 103 G CA 0.911 46.033 45.100 0.037 0.000 0.903 103 G HN 3.231 nan 8.290 nan 0.000 0.575 104 S N -1.871 113.829 115.700 -0.001 0.000 2.570 104 S HA 0.763 5.233 4.470 0.001 0.000 0.286 104 S C -0.441 174.140 174.600 -0.031 0.000 1.099 104 S CA 0.529 58.707 58.200 -0.036 0.000 0.913 104 S CB 2.130 65.266 63.200 -0.106 0.000 1.085 104 S HN 2.004 nan 8.310 nan 0.000 0.480 105 S N 0.692 116.389 115.700 -0.004 0.000 2.438 105 S HA 0.641 5.112 4.470 0.001 0.000 0.316 105 S C -0.376 174.240 174.600 0.027 0.000 1.084 105 S CA -0.616 57.608 58.200 0.042 0.000 1.107 105 S CB -0.195 63.062 63.200 0.095 0.000 0.981 105 S HN 1.466 nan 8.310 nan 0.000 0.466 106 L N 6.450 127.692 121.223 0.033 0.000 2.257 106 L HA 0.841 5.181 4.340 0.001 0.000 0.290 106 L C 0.414 177.318 176.870 0.057 0.000 1.044 106 L CA -0.881 53.974 54.840 0.025 0.000 0.810 106 L CB 0.143 42.199 42.059 -0.004 0.000 1.193 106 L HN 0.915 nan 8.230 nan 0.000 0.425 107 R N 3.481 123.995 120.500 0.023 0.000 2.422 107 R HA 0.639 4.980 4.340 0.001 0.000 0.307 107 R C 0.042 176.294 176.300 -0.079 0.000 1.004 107 R CA -0.231 55.851 56.100 -0.030 0.000 0.882 107 R CB 1.138 31.433 30.300 -0.009 0.000 1.164 107 R HN 0.861 nan 8.270 nan 0.000 0.489 108 G N 2.996 111.746 108.800 -0.084 0.000 2.380 108 G HA2 0.253 4.213 3.960 0.001 0.000 0.262 108 G HA3 0.253 4.213 3.960 0.001 0.000 0.262 108 G C -0.689 174.086 174.900 -0.209 0.000 1.243 108 G CA -0.583 44.432 45.100 -0.142 0.000 0.865 108 G HN 0.522 nan 8.290 nan 0.000 0.513 109 K N 1.036 121.221 120.400 -0.358 0.000 2.443 109 K HA 0.594 4.915 4.320 0.001 0.000 0.252 109 K C -0.922 175.514 176.600 -0.273 0.000 0.933 109 K CA -0.643 55.436 56.287 -0.346 0.000 0.792 109 K CB 2.365 34.572 32.500 -0.488 0.000 1.185 109 K HN 0.456 nan 8.250 nan 0.000 0.425 110 S N 2.514 118.133 115.700 -0.136 0.000 2.548 110 S HA 0.575 5.046 4.470 0.001 0.000 0.276 110 S C -2.891 171.691 174.600 -0.030 0.000 1.129 110 S CA -1.566 56.594 58.200 -0.067 0.000 0.931 110 S CB 1.396 64.567 63.200 -0.049 0.000 1.068 110 S HN 0.222 nan 8.310 nan 0.000 0.480 111 P HA 0.416 nan 4.420 nan 0.000 0.274 111 P C -0.954 176.348 177.300 0.004 0.000 1.231 111 P CA -0.379 62.727 63.100 0.010 0.000 0.790 111 P CB 0.356 32.072 31.700 0.025 0.000 0.951 112 I N 2.199 122.772 120.570 0.005 0.000 2.307 112 I HA 0.241 4.412 4.170 0.001 0.000 0.289 112 I C 0.384 176.504 176.117 0.005 0.000 1.021 112 I CA -0.311 60.990 61.300 0.001 0.000 1.224 112 I CB 0.645 38.645 38.000 -0.001 0.000 1.376 112 I HN 0.237 nan 8.210 nan 0.000 0.470 113 Q N 4.170 123.972 119.800 0.004 0.000 2.248 113 Q HA 0.354 4.694 4.340 0.001 0.000 0.263 113 Q C -0.586 175.416 176.000 0.003 0.000 1.007 113 Q CA -0.767 55.039 55.803 0.006 0.000 0.877 113 Q CB 1.795 30.537 28.738 0.008 0.000 1.315 113 Q HN 0.645 nan 8.270 nan 0.000 0.454 114 D N -0.256 120.147 120.400 0.004 0.000 2.530 114 D HA 0.407 5.047 4.640 0.001 0.000 0.282 114 D C 0.445 176.746 176.300 0.003 0.000 1.204 114 D CA -0.239 53.763 54.000 0.002 0.000 1.093 114 D CB -0.053 40.749 40.800 0.002 0.000 1.154 114 D HN 0.442 nan 8.370 nan 0.000 0.593 115 A N -0.879 121.942 122.820 0.002 0.000 1.902 115 A HA -0.108 4.213 4.320 0.001 0.000 0.217 115 A C 2.057 179.643 177.584 0.003 0.000 1.181 115 A CA 2.602 54.640 52.037 0.002 0.000 0.623 115 A CB -1.581 17.420 19.000 0.002 0.000 0.818 115 A HN 0.716 nan 8.150 nan 0.000 0.443 116 T N -4.548 110.008 114.554 0.004 0.000 3.088 116 T HA 0.394 4.744 4.350 0.001 0.000 0.259 116 T C 1.403 176.106 174.700 0.006 0.000 1.122 116 T CA 1.126 63.229 62.100 0.005 0.000 1.095 116 T CB 0.193 69.063 68.868 0.004 0.000 0.930 116 T HN 1.699 nan 8.240 nan 0.000 0.508 117 G N 1.428 110.231 108.800 0.006 0.000 2.176 117 G HA2 -0.210 3.750 3.960 0.001 0.000 0.232 117 G HA3 -0.210 3.750 3.960 0.001 0.000 0.232 117 G C -0.037 174.869 174.900 0.009 0.000 0.986 117 G CA -0.303 44.802 45.100 0.008 0.000 0.643 117 G HN 0.604 nan 8.290 nan 0.000 0.522 118 K N 0.859 121.265 120.400 0.008 0.000 2.412 118 K HA 0.365 4.685 4.320 0.001 0.000 0.281 118 K C 0.755 177.361 176.600 0.011 0.000 1.027 118 K CA -0.290 56.003 56.287 0.010 0.000 0.989 118 K CB 1.664 34.168 32.500 0.008 0.000 0.935 118 K HN 0.058 nan 8.250 nan 0.000 0.475 119 V N 6.129 126.051 119.914 0.014 0.000 2.416 119 V HA -0.061 4.060 4.120 0.001 0.000 0.267 119 V C 1.420 177.523 176.094 0.014 0.000 1.007 119 V CA 0.502 62.812 62.300 0.016 0.000 1.102 119 V CB -0.815 31.021 31.823 0.021 0.000 1.035 119 V HN 0.718 nan 8.190 nan 0.000 0.473 120 I N 1.877 122.454 120.570 0.011 0.000 3.968 120 I HA 0.618 4.789 4.170 0.001 0.000 0.328 120 I C 0.801 176.924 176.117 0.011 0.000 1.290 120 I CA 0.511 61.816 61.300 0.010 0.000 1.163 120 I CB 0.378 38.382 38.000 0.006 0.000 1.024 120 I HN 0.588 nan 8.210 nan 0.000 0.413 121 G N 1.256 110.064 108.800 0.012 0.000 2.578 121 G HA2 0.589 4.549 3.960 0.001 0.000 0.302 121 G HA3 0.589 4.549 3.960 0.001 0.000 0.302 121 G C -1.994 172.916 174.900 0.016 0.000 1.243 121 G CA -0.255 44.854 45.100 0.014 0.000 0.843 121 G HN 0.083 nan 8.290 nan 0.000 0.486 122 I N -1.071 119.508 120.570 0.015 0.000 2.800 122 I HA 0.640 4.810 4.170 0.001 0.000 0.294 122 I C -1.575 174.546 176.117 0.008 0.000 1.538 122 I CA -0.722 60.585 61.300 0.012 0.000 1.010 122 I CB 1.972 39.986 38.000 0.023 0.000 1.381 122 I HN 0.597 nan 8.210 nan 0.000 0.462 123 V N 5.011 124.919 119.914 -0.011 0.000 2.638 123 V HA 0.774 4.894 4.120 0.001 0.000 0.306 123 V C -0.677 175.389 176.094 -0.047 0.000 1.052 123 V CA -0.577 61.712 62.300 -0.018 0.000 0.885 123 V CB 1.908 33.714 31.823 -0.028 0.000 0.999 123 V HN 0.750 nan 8.190 nan 0.000 0.424 124 S N 3.658 119.334 115.700 -0.041 0.000 2.774 124 S HA 0.601 5.072 4.470 0.001 0.000 0.297 124 S C -0.878 173.609 174.600 -0.188 0.000 1.143 124 S CA -0.397 57.749 58.200 -0.091 0.000 1.090 124 S CB 1.169 64.355 63.200 -0.024 0.000 1.019 124 S HN 0.482 nan 8.310 nan 0.000 0.482 125 V N 4.623 124.418 119.914 -0.199 0.000 2.498 125 V HA 0.621 4.741 4.120 0.001 0.000 0.279 125 V C 1.214 177.068 176.094 -0.400 0.000 1.048 125 V CA -0.189 61.949 62.300 -0.269 0.000 0.967 125 V CB 1.178 32.947 31.823 -0.090 0.000 0.988 125 V HN 0.886 nan 8.190 nan 0.000 0.473 126 G N 3.280 111.619 108.800 -0.768 0.000 2.410 126 G HA2 0.651 4.612 3.960 0.001 0.000 0.330 126 G HA3 0.651 4.612 3.960 0.001 0.000 0.330 126 G C -1.681 172.917 174.900 -0.503 0.000 1.142 126 G CA -0.260 44.371 45.100 -0.782 0.000 0.902 126 G HN 0.509 nan 8.290 nan 0.000 0.491 127 Y N -0.838 119.393 120.300 -0.116 0.000 2.558 127 Y HA 0.542 5.092 4.550 0.001 0.000 0.333 127 Y C 0.172 176.073 175.900 0.002 0.000 1.125 127 Y CA -0.665 57.411 58.100 -0.041 0.000 1.039 127 Y CB 2.745 41.174 38.460 -0.051 0.000 1.331 127 Y HN 0.854 nan 8.280 nan 0.000 0.456 128 T N -0.677 113.988 114.554 0.185 0.000 2.916 128 T HA 1.009 5.359 4.350 0.001 0.000 0.305 128 T C -0.679 174.090 174.700 0.115 0.000 1.119 128 T CA -0.068 62.103 62.100 0.117 0.000 1.008 128 T CB 1.190 70.111 68.868 0.088 0.000 1.129 128 T HN 1.522 nan 8.240 nan 0.000 0.480 129 I N 0.000 120.626 120.570 0.094 0.000 2.984 129 I HA 0.000 4.170 4.170 0.001 0.000 0.288 129 I CA 0.000 nan 61.300 nan 0.000 1.566 129 I CB 0.000 nan 38.000 nan 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494