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 2wrq_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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 R N 0.126 120.544 120.500 -0.136 0.000 2.799 2 R HA 0.732 5.072 4.340 -0.000 0.000 0.270 2 R C -0.673 175.228 176.300 -0.665 0.000 1.010 2 R CA -1.052 54.848 56.100 -0.334 0.000 0.916 2 R CB 3.320 33.446 30.300 -0.291 0.000 1.228 2 R HN 0.485 nan 8.270 nan 0.000 0.469 3 R N 1.205 121.276 120.500 -0.716 0.000 2.474 3 R HA 0.477 4.817 4.340 -0.000 0.000 0.295 3 R C -1.297 174.512 176.300 -0.819 0.000 0.980 3 R CA -0.249 55.483 56.100 -0.613 0.000 0.934 3 R CB 0.848 30.992 30.300 -0.261 0.000 1.101 3 R HN 0.496 nan 8.270 nan 0.000 0.469 4 Y N 0.041 120.315 120.300 -0.043 0.000 2.689 4 Y HA 0.274 4.824 4.550 -0.000 0.000 0.333 4 Y C -0.596 175.223 175.900 -0.135 0.000 1.190 4 Y CA -1.067 56.998 58.100 -0.059 0.000 1.063 4 Y CB 1.821 40.249 38.460 -0.053 0.000 1.294 4 Y HN 0.486 nan 8.280 nan 0.000 0.466 5 E N 0.890 121.108 120.200 0.030 0.000 3.167 5 E HA 0.335 4.685 4.350 -0.000 0.000 0.212 5 E C -1.328 175.128 176.600 -0.240 0.000 1.143 5 E CA -0.361 55.879 56.400 -0.267 0.000 1.002 5 E CB 1.176 30.806 29.700 -0.117 0.000 1.315 5 E HN 0.269 nan 8.360 nan 0.000 0.422 6 V N 2.905 122.721 119.914 -0.164 0.000 2.486 6 V HA -0.099 4.021 4.120 -0.000 0.000 0.290 6 V C 0.537 176.625 176.094 -0.010 0.000 0.991 6 V CA 0.480 62.739 62.300 -0.067 0.000 1.142 6 V CB -0.493 31.293 31.823 -0.062 0.000 0.926 6 V HN 0.521 nan 8.190 nan 0.000 0.472 7 N N 5.316 124.046 118.700 0.051 0.000 2.466 7 N HA 0.712 5.452 4.740 -0.000 0.000 0.294 7 N C -0.631 174.955 175.510 0.128 0.000 1.129 7 N CA -0.419 52.727 53.050 0.160 0.000 0.931 7 N CB 2.440 41.064 38.487 0.228 0.000 1.193 7 N HN 0.491 nan 8.380 nan 0.000 0.500 8 I N 0.772 121.424 120.570 0.137 0.000 2.680 8 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 8 I C -0.889 175.186 176.117 -0.070 0.000 1.244 8 I CA -0.801 60.530 61.300 0.052 0.000 1.042 8 I CB 2.292 40.354 38.000 0.104 0.000 1.277 8 I HN -0.027 nan 8.210 nan 0.000 0.423 9 V N 6.274 126.096 119.914 -0.152 0.000 2.513 9 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 9 V C -0.525 175.494 176.094 -0.125 0.000 1.035 9 V CA -0.568 61.543 62.300 -0.314 0.000 0.889 9 V CB 1.881 33.447 31.823 -0.428 0.000 0.988 9 V HN 0.365 nan 8.190 nan 0.000 0.440 10 L N 2.945 124.136 121.223 -0.054 0.000 2.341 10 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 10 L C 0.446 177.329 176.870 0.022 0.000 1.009 10 L CA -0.751 54.110 54.840 0.035 0.000 0.819 10 L CB 0.954 43.102 42.059 0.149 0.000 1.323 10 L HN 0.557 nan 8.230 nan 0.000 0.425 11 N N 4.394 123.095 118.700 0.002 0.000 2.328 11 N HA -0.059 4.681 4.740 -0.000 0.000 0.290 11 N C -1.601 173.905 175.510 -0.007 0.000 1.355 11 N CA -0.625 52.421 53.050 -0.006 0.000 1.009 11 N CB 0.502 38.981 38.487 -0.013 0.000 1.426 11 N HN 0.445 nan 8.380 nan 0.000 0.488 12 P HA -0.257 nan 4.420 nan 0.000 0.216 12 P C -0.269 177.010 177.300 -0.035 0.000 0.860 12 P CA 1.288 64.401 63.100 0.022 0.000 1.042 12 P CB -0.229 31.495 31.700 0.040 0.000 0.716 13 N N 1.426 120.113 118.700 -0.021 0.000 2.348 13 N HA 0.022 4.762 4.740 -0.000 0.000 0.286 13 N C 0.098 175.578 175.510 -0.050 0.000 1.371 13 N CA 0.822 53.853 53.050 -0.032 0.000 0.966 13 N CB -0.461 38.016 38.487 -0.016 0.000 1.356 13 N HN 0.170 nan 8.380 nan 0.000 0.490 14 L N 2.470 123.644 121.223 -0.081 0.000 2.465 14 L HA 0.337 4.677 4.340 -0.000 0.000 0.257 14 L C -0.922 175.891 176.870 -0.094 0.000 0.988 14 L CA -0.687 54.100 54.840 -0.089 0.000 0.827 14 L CB 2.345 44.331 42.059 -0.121 0.000 1.397 14 L HN 0.414 nan 8.230 nan 0.000 0.410 15 D N 2.077 122.434 120.400 -0.072 0.000 2.253 15 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 15 D C 0.606 176.863 176.300 -0.071 0.000 1.049 15 D CA -0.362 53.601 54.000 -0.061 0.000 0.929 15 D CB 0.972 41.748 40.800 -0.040 0.000 1.176 15 D HN 0.472 nan 8.370 nan 0.000 0.437 16 Q N 0.814 120.576 119.800 -0.063 0.000 2.591 16 Q HA -0.070 4.270 4.340 -0.000 0.000 0.219 16 Q C 0.375 176.354 176.000 -0.036 0.000 0.981 16 Q CA 0.519 56.289 55.803 -0.056 0.000 0.945 16 Q CB -0.422 28.293 28.738 -0.039 0.000 0.985 16 Q HN 0.358 nan 8.270 nan 0.000 0.542 17 S N 1.617 117.297 115.700 -0.034 0.000 2.288 17 S HA -0.058 4.412 4.470 -0.000 0.000 0.198 17 S C 1.732 176.319 174.600 -0.022 0.000 1.021 17 S CA 0.644 58.831 58.200 -0.022 0.000 0.973 17 S CB -0.273 62.915 63.200 -0.020 0.000 0.946 17 S HN 0.446 nan 8.310 nan 0.000 0.470 18 Q N 1.053 120.838 119.800 -0.025 0.000 2.439 18 Q HA 0.032 4.372 4.340 -0.000 0.000 0.211 18 Q C 2.070 178.054 176.000 -0.026 0.000 0.978 18 Q CA 0.474 56.264 55.803 -0.022 0.000 0.897 18 Q CB -0.436 28.288 28.738 -0.023 0.000 0.956 18 Q HN 0.488 nan 8.270 nan 0.000 0.483 19 L N -0.047 121.151 121.223 -0.042 0.000 2.023 19 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 19 L C 2.090 178.953 176.870 -0.012 0.000 1.073 19 L CA 1.366 56.174 54.840 -0.053 0.000 0.745 19 L CB -0.314 41.671 42.059 -0.123 0.000 0.900 19 L HN 0.117 nan 8.230 nan 0.000 0.435 20 A N -0.435 122.382 122.820 -0.006 0.000 2.239 20 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 20 A C 1.991 179.588 177.584 0.022 0.000 1.171 20 A CA 0.655 52.705 52.037 0.021 0.000 0.768 20 A CB -0.465 18.546 19.000 0.018 0.000 0.790 20 A HN 0.474 nan 8.150 nan 0.000 0.478 21 L N -0.858 120.370 121.223 0.009 0.000 2.249 21 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 21 L C 2.190 179.065 176.870 0.008 0.000 1.090 21 L CA 1.233 56.077 54.840 0.007 0.000 0.802 21 L CB -0.853 41.205 42.059 -0.002 0.000 0.947 21 L HN 0.377 nan 8.230 nan 0.000 0.453 22 E N 0.133 120.340 120.200 0.011 0.000 2.060 22 E HA -0.191 4.159 4.350 -0.000 0.000 0.189 22 E C 1.947 178.566 176.600 0.032 0.000 0.974 22 E CA 0.504 56.911 56.400 0.012 0.000 0.808 22 E CB 0.037 29.745 29.700 0.013 0.000 0.768 22 E HN 0.299 nan 8.360 nan 0.000 0.453 23 K N 1.167 121.604 120.400 0.062 0.000 2.286 23 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 23 K C 1.888 178.536 176.600 0.081 0.000 1.045 23 K CA 1.391 57.742 56.287 0.106 0.000 0.935 23 K CB 0.103 32.684 32.500 0.136 0.000 0.737 23 K HN 0.031 nan 8.250 nan 0.000 0.460 24 E N -0.104 120.124 120.200 0.046 0.000 2.216 24 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 24 E C 1.791 178.394 176.600 0.004 0.000 0.973 24 E CA 0.028 56.446 56.400 0.030 0.000 0.851 24 E CB 0.192 29.906 29.700 0.024 0.000 0.804 24 E HN 0.242 nan 8.360 nan 0.000 0.477 25 I N 1.728 122.295 120.570 -0.005 0.000 2.361 25 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 25 I C 1.983 178.069 176.117 -0.051 0.000 1.133 25 I CA 1.021 62.304 61.300 -0.027 0.000 1.413 25 I CB -0.462 37.520 38.000 -0.029 0.000 1.073 25 I HN 0.207 nan 8.210 nan 0.000 0.424 26 I N 0.367 120.910 120.570 -0.046 0.000 2.113 26 I HA -0.352 3.818 4.170 -0.000 0.000 0.238 26 I C 2.581 178.628 176.117 -0.117 0.000 1.070 26 I CA 1.071 62.314 61.300 -0.096 0.000 1.332 26 I CB -0.535 37.416 38.000 -0.082 0.000 1.044 26 I HN 0.248 nan 8.210 nan 0.000 0.402 27 Q N 1.127 120.882 119.800 -0.074 0.000 1.967 27 Q HA -0.274 4.066 4.340 -0.000 0.000 0.210 27 Q C 2.210 178.179 176.000 -0.051 0.000 1.005 27 Q CA 1.869 57.637 55.803 -0.057 0.000 0.862 27 Q CB -0.965 27.770 28.738 -0.006 0.000 0.939 27 Q HN 0.502 nan 8.270 nan 0.000 0.417 28 R N 0.597 121.076 120.500 -0.034 0.000 2.189 28 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 28 R C 2.364 178.641 176.300 -0.039 0.000 1.134 28 R CA 1.988 58.073 56.100 -0.026 0.000 0.954 28 R CB -0.806 29.478 30.300 -0.028 0.000 0.890 28 R HN 0.409 nan 8.270 nan 0.000 0.443 29 A N 1.122 123.892 122.820 -0.085 0.000 1.835 29 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 29 A C 2.234 179.775 177.584 -0.071 0.000 1.199 29 A CA 1.320 53.275 52.037 -0.137 0.000 0.615 29 A CB -0.784 18.091 19.000 -0.209 0.000 0.838 29 A HN 0.238 nan 8.150 nan 0.000 0.444 30 L N -0.680 120.485 121.223 -0.097 0.000 2.197 30 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 30 L C 2.443 179.308 176.870 -0.009 0.000 1.095 30 L CA 1.397 56.195 54.840 -0.071 0.000 0.764 30 L CB -0.586 41.383 42.059 -0.149 0.000 0.897 30 L HN 0.447 nan 8.230 nan 0.000 0.436 31 E N 0.171 120.369 120.200 -0.003 0.000 1.983 31 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 31 E C 1.731 178.367 176.600 0.060 0.000 0.944 31 E CA 1.123 57.536 56.400 0.021 0.000 0.903 31 E CB -0.460 29.248 29.700 0.014 0.000 0.843 31 E HN 0.245 nan 8.360 nan 0.000 0.542 32 N N -0.755 117.994 118.700 0.081 0.000 2.089 32 N HA -0.250 4.490 4.740 -0.000 0.000 0.198 32 N C 0.891 176.496 175.510 0.159 0.000 1.017 32 N CA 1.028 54.148 53.050 0.116 0.000 0.880 32 N CB -0.209 38.369 38.487 0.152 0.000 1.042 32 N HN 0.148 nan 8.380 nan 0.000 0.446 33 Y N 1.122 121.406 120.300 -0.026 0.000 2.497 33 Y HA 0.160 4.710 4.550 -0.000 0.000 0.345 33 Y C 0.986 176.873 175.900 -0.021 0.000 1.204 33 Y CA 0.340 58.424 58.100 -0.026 0.000 1.265 33 Y CB -0.671 37.767 38.460 -0.036 0.000 1.121 33 Y HN 0.148 nan 8.280 nan 0.000 0.493 34 G N 1.091 109.933 108.800 0.069 0.000 2.505 34 G HA2 0.134 4.094 3.960 -0.000 0.000 0.191 34 G HA3 0.134 4.094 3.960 -0.000 0.000 0.191 34 G C -0.396 174.532 174.900 0.046 0.000 0.542 34 G CA 0.155 45.276 45.100 0.034 0.000 0.917 34 G HN 0.955 nan 8.290 nan 0.000 0.336 35 A N 3.042 125.883 122.820 0.034 0.000 2.534 35 A HA 0.707 5.027 4.320 -0.000 0.000 0.300 35 A C -0.151 177.442 177.584 0.015 0.000 1.054 35 A CA 0.029 52.084 52.037 0.029 0.000 0.858 35 A CB 1.017 20.031 19.000 0.023 0.000 1.333 35 A HN 1.491 nan 8.150 nan 0.000 0.391 36 R N 3.444 123.953 120.500 0.016 0.000 2.287 36 R HA 0.521 4.861 4.340 -0.000 0.000 0.327 36 R C -0.446 175.863 176.300 0.015 0.000 1.109 36 R CA -0.221 55.887 56.100 0.013 0.000 1.013 36 R CB 0.236 30.542 30.300 0.010 0.000 1.126 36 R HN 0.559 nan 8.270 nan 0.000 0.503 37 V N 3.694 123.619 119.914 0.020 0.000 3.503 37 V HA 0.069 4.189 4.120 -0.000 0.000 0.300 37 V C 0.832 176.960 176.094 0.056 0.000 1.099 37 V CA 0.363 62.690 62.300 0.044 0.000 1.117 37 V CB 1.139 33.003 31.823 0.069 0.000 1.122 37 V HN 0.909 nan 8.190 nan 0.000 0.476 38 E N -0.655 119.594 120.200 0.081 0.000 4.395 38 E HA 0.276 4.626 4.350 -0.000 0.000 0.130 38 E C -0.754 175.899 176.600 0.089 0.000 1.315 38 E CA -1.023 55.418 56.400 0.068 0.000 0.744 38 E CB 0.396 30.121 29.700 0.043 0.000 2.163 38 E HN 0.493 nan 8.360 nan 0.000 0.594 39 K N 1.456 121.907 120.400 0.085 0.000 2.494 39 K HA 0.271 4.591 4.320 -0.000 0.000 0.273 39 K C -0.647 176.028 176.600 0.125 0.000 0.970 39 K CA 0.252 56.611 56.287 0.121 0.000 0.963 39 K CB 0.972 33.577 32.500 0.175 0.000 0.913 39 K HN 0.147 nan 8.250 nan 0.000 0.502 40 V N 1.895 121.893 119.914 0.140 0.000 2.817 40 V HA 0.206 4.326 4.120 -0.000 0.000 0.303 40 V C -1.223 174.938 176.094 0.113 0.000 1.151 40 V CA -0.562 61.772 62.300 0.057 0.000 0.929 40 V CB 1.838 33.604 31.823 -0.095 0.000 1.030 40 V HN 0.782 nan 8.190 nan 0.000 0.427 41 E N 3.619 123.945 120.200 0.210 0.000 2.303 41 E HA 0.641 4.991 4.350 -0.000 0.000 0.254 41 E C -1.000 175.591 176.600 -0.014 0.000 0.979 41 E CA -0.721 55.709 56.400 0.051 0.000 0.843 41 E CB 2.484 32.108 29.700 -0.127 0.000 1.245 41 E HN 0.759 nan 8.360 nan 0.000 0.413 42 E N 1.357 121.519 120.200 -0.063 0.000 2.675 42 E HA 0.050 4.400 4.350 -0.000 0.000 0.388 42 E C -0.212 176.325 176.600 -0.105 0.000 1.064 42 E CA 0.033 56.381 56.400 -0.088 0.000 0.749 42 E CB -0.034 29.637 29.700 -0.048 0.000 1.534 42 E HN 0.219 nan 8.360 nan 0.000 0.388 43 L N 1.337 122.483 121.223 -0.128 0.000 2.610 43 L HA 0.223 4.563 4.340 -0.000 0.000 0.232 43 L C 1.552 178.366 176.870 -0.093 0.000 1.149 43 L CA 1.630 56.397 54.840 -0.122 0.000 0.872 43 L CB -2.163 39.784 42.059 -0.187 0.000 0.992 43 L HN 0.694 nan 8.230 nan 0.000 0.447 44 G N 0.955 109.628 108.800 -0.211 0.000 2.634 44 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.309 44 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.309 44 G C 0.171 175.061 174.900 -0.017 0.000 1.265 44 G CA 0.275 45.121 45.100 -0.423 0.000 0.998 44 G HN 0.277 nan 8.290 nan 0.000 0.551 45 L N 2.218 123.626 121.223 0.309 0.000 2.505 45 L HA 0.514 4.854 4.340 -0.000 0.000 0.279 45 L C 1.099 178.077 176.870 0.179 0.000 1.211 45 L CA 0.649 55.671 54.840 0.304 0.000 1.059 45 L CB -0.654 41.574 42.059 0.282 0.000 1.340 45 L HN 0.548 nan 8.230 nan 0.000 0.447 46 R N 2.734 123.355 120.500 0.201 0.000 2.758 46 R HA 0.501 4.841 4.340 -0.000 0.000 0.265 46 R C 0.072 176.414 176.300 0.070 0.000 1.016 46 R CA -1.060 55.069 56.100 0.049 0.000 1.040 46 R CB 1.221 31.427 30.300 -0.157 0.000 1.152 46 R HN 0.510 nan 8.270 nan 0.000 0.503 47 R N 1.025 121.523 120.500 -0.004 0.000 2.678 47 R HA -0.029 4.311 4.340 -0.000 0.000 0.264 47 R C -0.414 175.889 176.300 0.006 0.000 0.995 47 R CA 0.646 56.745 56.100 -0.002 0.000 1.098 47 R CB 0.220 30.501 30.300 -0.032 0.000 0.949 47 R HN 0.344 nan 8.270 nan 0.000 0.422 48 L N 1.682 122.904 121.223 -0.001 0.000 2.356 48 L HA 0.269 4.609 4.340 -0.000 0.000 0.277 48 L C 0.862 177.681 176.870 -0.084 0.000 0.996 48 L CA -0.327 54.485 54.840 -0.046 0.000 0.822 48 L CB 1.943 43.978 42.059 -0.041 0.000 1.256 48 L HN 0.817 nan 8.230 nan 0.000 0.413 49 A N 4.395 127.123 122.820 -0.153 0.000 1.873 49 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 49 A C 0.420 178.007 177.584 0.004 0.000 1.186 49 A CA 1.449 53.441 52.037 -0.075 0.000 0.616 49 A CB -0.210 18.761 19.000 -0.048 0.000 0.823 49 A HN 0.707 nan 8.150 nan 0.000 0.442 50 Y N -2.991 117.334 120.300 0.042 0.000 2.665 50 Y HA 0.719 5.269 4.550 -0.000 0.000 0.336 50 Y C -3.016 172.906 175.900 0.037 0.000 1.085 50 Y CA -3.167 54.953 58.100 0.034 0.000 1.096 50 Y CB 0.799 39.276 38.460 0.029 0.000 1.301 50 Y HN -0.125 nan 8.280 nan 0.000 0.493 51 P HA 0.327 nan 4.420 nan 0.000 0.287 51 P C -0.893 176.577 177.300 0.284 0.000 1.307 51 P CA 0.356 63.587 63.100 0.218 0.000 0.777 51 P CB 0.979 32.762 31.700 0.140 0.000 0.883 52 I N 2.537 123.216 120.570 0.181 0.000 2.339 52 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 52 I C 0.942 177.111 176.117 0.086 0.000 0.994 52 I CA -0.820 60.580 61.300 0.168 0.000 1.191 52 I CB 1.287 39.351 38.000 0.108 0.000 1.343 52 I HN 0.443 nan 8.210 nan 0.000 0.458 53 A N 5.564 128.428 122.820 0.073 0.000 2.771 53 A HA -0.290 4.030 4.320 -0.000 0.000 0.294 53 A C 1.377 178.984 177.584 0.038 0.000 1.500 53 A CA 1.473 53.535 52.037 0.043 0.000 0.829 53 A CB -1.284 17.732 19.000 0.028 0.000 0.998 53 A HN 0.906 nan 8.150 nan 0.000 0.526 54 K N -2.150 118.280 120.400 0.050 0.000 5.642 54 K HA -0.190 4.130 4.320 -0.000 0.000 0.459 54 K C -0.127 176.498 176.600 0.041 0.000 0.362 54 K CA 1.646 57.959 56.287 0.043 0.000 1.950 54 K CB -2.181 30.336 32.500 0.029 0.000 0.644 54 K HN 0.829 nan 8.250 nan 0.000 0.651 55 D N 4.095 124.515 120.400 0.032 0.000 2.479 55 D HA 0.004 4.644 4.640 -0.000 0.000 0.257 55 D C -1.387 174.932 176.300 0.032 0.000 1.230 55 D CA -0.348 53.669 54.000 0.028 0.000 0.912 55 D CB 0.636 41.447 40.800 0.020 0.000 1.130 55 D HN 0.194 nan 8.370 nan 0.000 0.515 56 P HA -0.050 nan 4.420 nan 0.000 0.256 56 P C -0.568 176.748 177.300 0.027 0.000 1.335 56 P CA 0.357 63.476 63.100 0.031 0.000 0.808 56 P CB 0.505 32.224 31.700 0.033 0.000 1.305 57 Q N -0.543 119.278 119.800 0.035 0.000 2.345 57 Q HA 0.696 5.036 4.340 -0.000 0.000 0.275 57 Q C -0.366 175.670 176.000 0.061 0.000 1.063 57 Q CA -0.653 55.186 55.803 0.059 0.000 0.819 57 Q CB 2.264 31.040 28.738 0.063 0.000 1.356 57 Q HN -0.050 nan 8.270 nan 0.000 0.418 58 G N 0.826 109.690 108.800 0.106 0.000 2.609 58 G HA2 0.422 4.382 3.960 -0.000 0.000 0.308 58 G HA3 0.422 4.382 3.960 -0.000 0.000 0.308 58 G C -1.921 173.004 174.900 0.042 0.000 1.369 58 G CA -0.475 44.621 45.100 -0.006 0.000 0.958 58 G HN 0.488 nan 8.290 nan 0.000 0.499 59 Y N 2.778 123.007 120.300 -0.119 0.000 2.393 59 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 59 Y C -0.866 174.940 175.900 -0.158 0.000 1.029 59 Y CA -0.925 57.161 58.100 -0.024 0.000 1.239 59 Y CB 0.336 38.785 38.460 -0.019 0.000 1.170 59 Y HN 0.331 nan 8.280 nan 0.000 0.515 60 F N 6.213 125.864 119.950 -0.498 0.000 2.425 60 F HA 0.609 5.136 4.527 -0.000 0.000 0.331 60 F C -0.413 175.128 175.800 -0.431 0.000 1.085 60 F CA -0.678 57.123 58.000 -0.332 0.000 1.028 60 F CB 1.242 40.131 39.000 -0.185 0.000 1.177 60 F HN 0.358 nan 8.300 nan 0.000 0.487 61 L N 0.754 121.981 121.223 0.006 0.000 2.303 61 L HA 0.600 4.940 4.340 -0.000 0.000 0.256 61 L C -1.832 175.151 176.870 0.189 0.000 1.034 61 L CA -0.768 54.084 54.840 0.020 0.000 0.832 61 L CB 2.917 45.035 42.059 0.099 0.000 1.403 61 L HN 0.804 nan 8.230 nan 0.000 0.419 62 W N 0.713 121.856 121.300 -0.262 0.000 3.363 62 W HA 0.545 5.205 4.660 -0.000 0.000 0.306 62 W C -1.999 174.242 176.519 -0.463 0.000 1.253 62 W CA -0.477 56.764 57.345 -0.173 0.000 1.195 62 W CB 1.276 30.672 29.460 -0.107 0.000 1.366 62 W HN 0.211 nan 8.180 nan 0.000 0.551 63 Y N 2.233 122.136 120.300 -0.662 0.000 2.588 63 Y HA 0.400 4.950 4.550 -0.000 0.000 0.343 63 Y C -0.524 174.874 175.900 -0.836 0.000 1.065 63 Y CA -1.058 56.724 58.100 -0.529 0.000 1.038 63 Y CB 2.567 40.874 38.460 -0.255 0.000 1.297 63 Y HN 0.276 nan 8.280 nan 0.000 0.467 64 Q N 2.320 121.966 119.800 -0.257 0.000 2.674 64 Q HA 0.589 4.929 4.340 -0.000 0.000 0.249 64 Q C -1.914 174.058 176.000 -0.047 0.000 1.011 64 Q CA -0.580 55.101 55.803 -0.204 0.000 0.734 64 Q CB 0.882 29.573 28.738 -0.079 0.000 1.201 64 Q HN 0.537 nan 8.270 nan 0.000 0.498 65 V N -0.046 119.849 119.914 -0.032 0.000 2.881 65 V HA 0.738 4.858 4.120 -0.000 0.000 0.316 65 V C -0.459 175.624 176.094 -0.019 0.000 1.070 65 V CA -0.948 61.356 62.300 0.005 0.000 0.976 65 V CB 1.910 33.750 31.823 0.029 0.000 1.038 65 V HN 0.713 nan 8.190 nan 0.000 0.446 66 E N 4.106 124.297 120.200 -0.016 0.000 2.222 66 E HA 0.820 5.170 4.350 -0.000 0.000 0.267 66 E C -0.829 175.774 176.600 0.006 0.000 0.884 66 E CA -0.843 55.527 56.400 -0.051 0.000 0.764 66 E CB 2.025 31.697 29.700 -0.047 0.000 1.169 66 E HN 1.013 nan 8.360 nan 0.000 0.413 67 M N 1.379 120.991 119.600 0.020 0.000 3.231 67 M HA 0.433 4.913 4.480 -0.000 0.000 0.282 67 M C -2.956 173.400 176.300 0.094 0.000 1.126 67 M CA -1.615 53.727 55.300 0.069 0.000 0.820 67 M CB 1.825 34.493 32.600 0.113 0.000 1.624 67 M HN 0.104 nan 8.290 nan 0.000 0.535 68 P HA 0.102 nan 4.420 nan 0.000 0.276 68 P C -0.168 177.207 177.300 0.125 0.000 1.243 68 P CA 0.243 63.387 63.100 0.074 0.000 0.768 68 P CB 0.615 32.335 31.700 0.033 0.000 0.856 69 E N 3.940 124.227 120.200 0.145 0.000 2.268 69 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 69 E C 0.902 177.545 176.600 0.071 0.000 0.995 69 E CA 1.302 57.809 56.400 0.179 0.000 0.836 69 E CB -0.832 28.973 29.700 0.174 0.000 0.763 69 E HN 0.544 nan 8.360 nan 0.000 0.491 70 D N 1.459 121.885 120.400 0.043 0.000 2.123 70 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 70 D C 1.847 178.145 176.300 -0.004 0.000 0.976 70 D CA 0.525 54.533 54.000 0.012 0.000 0.831 70 D CB -0.458 40.344 40.800 0.002 0.000 0.974 70 D HN 0.152 nan 8.370 nan 0.000 0.469 71 R N 0.478 120.975 120.500 -0.004 0.000 2.276 71 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 71 R C 2.376 178.680 176.300 0.007 0.000 1.017 71 R CA 0.046 56.133 56.100 -0.022 0.000 1.010 71 R CB -0.143 30.128 30.300 -0.049 0.000 0.900 71 R HN 0.089 nan 8.270 nan 0.000 0.469 72 V N 2.008 121.917 119.914 -0.008 0.000 2.527 72 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 72 V C 1.551 177.606 176.094 -0.066 0.000 1.081 72 V CA 1.818 64.076 62.300 -0.070 0.000 1.092 72 V CB -0.370 31.331 31.823 -0.204 0.000 0.673 72 V HN 0.395 nan 8.190 nan 0.000 0.470 73 N N -0.230 118.451 118.700 -0.031 0.000 2.251 73 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 73 N C 1.446 176.972 175.510 0.027 0.000 1.019 73 N CA 1.560 54.598 53.050 -0.019 0.000 0.862 73 N CB -0.210 38.267 38.487 -0.017 0.000 0.992 73 N HN 0.568 nan 8.380 nan 0.000 0.429 74 D N 1.127 121.576 120.400 0.082 0.000 2.183 74 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 74 D C 1.992 178.454 176.300 0.269 0.000 0.969 74 D CA 0.286 54.401 54.000 0.193 0.000 0.842 74 D CB -0.009 40.932 40.800 0.236 0.000 0.957 74 D HN 0.121 nan 8.370 nan 0.000 0.484 75 L N 1.082 122.467 121.223 0.270 0.000 2.141 75 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 75 L C 2.051 178.880 176.870 -0.069 0.000 1.094 75 L CA 1.142 56.050 54.840 0.113 0.000 0.763 75 L CB -0.696 41.453 42.059 0.150 0.000 0.908 75 L HN -0.090 nan 8.230 nan 0.000 0.437 76 A N -0.006 122.790 122.820 -0.041 0.000 1.824 76 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 76 A C 2.488 180.030 177.584 -0.070 0.000 1.209 76 A CA 1.709 53.706 52.037 -0.067 0.000 0.614 76 A CB -0.895 18.070 19.000 -0.059 0.000 0.852 76 A HN 0.462 nan 8.150 nan 0.000 0.447 77 R N -0.087 120.386 120.500 -0.045 0.000 2.226 77 R HA -0.244 4.096 4.340 -0.000 0.000 0.246 77 R C 1.802 178.054 176.300 -0.081 0.000 1.161 77 R CA 2.010 58.084 56.100 -0.045 0.000 0.997 77 R CB -0.251 30.038 30.300 -0.017 0.000 0.870 77 R HN 0.603 nan 8.270 nan 0.000 0.465 78 E N 0.444 120.559 120.200 -0.142 0.000 2.204 78 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 78 E C 1.719 178.210 176.600 -0.182 0.000 0.989 78 E CA 1.068 57.322 56.400 -0.242 0.000 0.824 78 E CB -0.028 29.355 29.700 -0.528 0.000 0.756 78 E HN 0.465 nan 8.360 nan 0.000 0.477 79 L N -0.487 120.652 121.223 -0.139 0.000 2.062 79 L HA 0.081 4.421 4.340 -0.000 0.000 0.202 79 L C 2.569 179.396 176.870 -0.071 0.000 1.079 79 L CA 0.794 55.572 54.840 -0.103 0.000 0.755 79 L CB -0.489 41.516 42.059 -0.089 0.000 0.913 79 L HN -0.027 nan 8.230 nan 0.000 0.445 80 R N 0.524 120.990 120.500 -0.057 0.000 2.350 80 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 80 R C 1.994 178.272 176.300 -0.037 0.000 1.182 80 R CA 1.096 57.172 56.100 -0.039 0.000 1.030 80 R CB -0.551 29.731 30.300 -0.030 0.000 0.861 80 R HN 0.455 nan 8.270 nan 0.000 0.483 81 I N 0.288 120.829 120.570 -0.048 0.000 2.756 81 I HA -0.176 3.994 4.170 -0.000 0.000 0.262 81 I C 0.902 176.998 176.117 -0.035 0.000 1.225 81 I CA 0.658 61.934 61.300 -0.042 0.000 1.472 81 I CB -0.266 37.702 38.000 -0.053 0.000 1.094 81 I HN -0.023 nan 8.210 nan 0.000 0.454 82 R N 1.522 122.000 120.500 -0.036 0.000 2.577 82 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 82 R C 0.410 176.697 176.300 -0.021 0.000 1.084 82 R CA -0.010 56.073 56.100 -0.028 0.000 1.163 82 R CB 0.365 30.648 30.300 -0.028 0.000 1.100 82 R HN 0.109 nan 8.270 nan 0.000 0.547 83 D N -0.302 120.088 120.400 -0.017 0.000 2.259 83 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 83 D C 1.072 177.365 176.300 -0.012 0.000 0.961 83 D CA 0.613 54.605 54.000 -0.013 0.000 0.878 83 D CB 0.014 40.807 40.800 -0.011 0.000 1.009 83 D HN 0.529 nan 8.370 nan 0.000 0.490 84 N N 0.634 119.326 118.700 -0.012 0.000 2.272 84 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 84 N C -0.160 175.345 175.510 -0.009 0.000 1.014 84 N CA 0.355 53.399 53.050 -0.010 0.000 0.870 84 N CB 0.266 38.748 38.487 -0.008 0.000 0.975 84 N HN 0.036 nan 8.380 nan 0.000 0.433 85 V N 2.813 122.720 119.914 -0.012 0.000 2.385 85 V HA 0.128 4.248 4.120 -0.000 0.000 0.269 85 V C 1.114 177.196 176.094 -0.021 0.000 1.043 85 V CA -0.350 61.940 62.300 -0.016 0.000 0.906 85 V CB 1.265 33.077 31.823 -0.018 0.000 0.995 85 V HN 0.272 nan 8.190 nan 0.000 0.467 86 R N 4.558 125.041 120.500 -0.028 0.000 2.038 86 R HA 0.325 4.665 4.340 -0.000 0.000 0.214 86 R C 0.256 176.548 176.300 -0.014 0.000 1.249 86 R CA -0.072 56.016 56.100 -0.019 0.000 1.025 86 R CB 0.163 30.450 30.300 -0.022 0.000 0.911 86 R HN 0.431 nan 8.270 nan 0.000 0.456 87 R N 1.756 122.240 120.500 -0.025 0.000 2.338 87 R HA 0.506 4.846 4.340 -0.000 0.000 0.317 87 R C -1.020 175.276 176.300 -0.008 0.000 0.968 87 R CA -0.489 55.608 56.100 -0.006 0.000 0.849 87 R CB 2.474 32.781 30.300 0.011 0.000 1.128 87 R HN -0.036 nan 8.270 nan 0.000 0.448 88 V N 4.367 124.281 119.914 0.000 0.000 2.680 88 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 88 V C -0.254 175.845 176.094 0.009 0.000 1.052 88 V CA -0.794 61.505 62.300 -0.001 0.000 0.908 88 V CB 2.031 33.840 31.823 -0.022 0.000 1.001 88 V HN 0.768 nan 8.190 nan 0.000 0.431 89 M N 4.773 124.383 119.600 0.016 0.000 2.274 89 M HA 0.585 5.065 4.480 -0.000 0.000 0.272 89 M C -2.450 173.852 176.300 0.005 0.000 1.053 89 M CA -0.259 55.052 55.300 0.019 0.000 0.978 89 M CB 1.950 34.584 32.600 0.058 0.000 1.836 89 M HN 0.492 nan 8.290 nan 0.000 0.484 90 V N 5.267 125.161 119.914 -0.033 0.000 2.630 90 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 90 V C -1.061 175.017 176.094 -0.027 0.000 1.046 90 V CA -0.311 61.947 62.300 -0.070 0.000 0.934 90 V CB 2.248 33.954 31.823 -0.195 0.000 1.003 90 V HN 0.730 nan 8.190 nan 0.000 0.451 91 V N 4.416 124.352 119.914 0.036 0.000 2.925 91 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 91 V C -0.548 175.689 176.094 0.239 0.000 1.104 91 V CA -1.289 61.073 62.300 0.104 0.000 0.954 91 V CB 2.172 34.063 31.823 0.113 0.000 1.022 91 V HN 0.794 nan 8.190 nan 0.000 0.427 92 K N 2.409 122.940 120.400 0.219 0.000 2.336 92 K HA 0.269 4.589 4.320 -0.000 0.000 0.290 92 K C 0.257 176.943 176.600 0.144 0.000 1.067 92 K CA 0.446 56.886 56.287 0.254 0.000 0.962 92 K CB 0.044 32.642 32.500 0.164 0.000 1.008 92 K HN 0.772 nan 8.250 nan 0.000 0.467 93 S N 4.077 119.831 115.700 0.090 0.000 2.558 93 S HA -0.019 4.451 4.470 -0.000 0.000 0.293 93 S C -0.430 174.198 174.600 0.047 0.000 1.292 93 S CA 0.027 58.255 58.200 0.047 0.000 1.063 93 S CB 0.156 63.337 63.200 -0.032 0.000 0.831 93 S HN 0.528 nan 8.310 nan 0.000 0.499 94 Q N 1.150 120.993 119.800 0.071 0.000 2.284 94 Q HA 0.243 4.583 4.340 -0.000 0.000 0.269 94 Q C -1.175 174.873 176.000 0.080 0.000 1.026 94 Q CA -0.639 55.206 55.803 0.069 0.000 0.831 94 Q CB 1.925 30.709 28.738 0.077 0.000 1.322 94 Q HN 0.597 nan 8.270 nan 0.000 0.419 95 E N 2.667 122.909 120.200 0.070 0.000 2.465 95 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 95 E C -2.099 174.558 176.600 0.095 0.000 0.980 95 E CA -1.177 55.264 56.400 0.069 0.000 0.927 95 E CB -0.038 29.693 29.700 0.052 0.000 0.934 95 E HN 0.256 nan 8.360 nan 0.000 0.459 96 P HA -0.069 nan 4.420 nan 0.000 0.261 96 P C -0.894 176.481 177.300 0.124 0.000 1.203 96 P CA 0.372 63.533 63.100 0.102 0.000 0.767 96 P CB -0.007 31.731 31.700 0.062 0.000 0.785 97 F N 5.799 125.759 119.950 0.016 0.000 2.424 97 F HA 0.312 4.838 4.527 -0.000 0.000 0.356 97 F C -0.180 175.625 175.800 0.007 0.000 1.110 97 F CA -0.846 57.161 58.000 0.012 0.000 1.161 97 F CB 0.415 39.423 39.000 0.013 0.000 1.115 97 F HN 0.080 nan 8.300 nan 0.000 0.507 98 L N 4.554 125.704 121.223 -0.121 0.000 2.298 98 L HA 0.989 5.329 4.340 -0.000 0.000 0.268 98 L C -0.737 176.105 176.870 -0.047 0.000 1.010 98 L CA -1.762 53.063 54.840 -0.026 0.000 0.812 98 L CB 0.333 42.356 42.059 -0.060 0.000 1.331 98 L HN 0.578 nan 8.230 nan 0.000 0.450 99 A N -0.630 122.199 122.820 0.015 0.000 2.479 99 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 99 A C -0.052 177.531 177.584 -0.002 0.000 1.121 99 A CA -0.111 51.940 52.037 0.024 0.000 0.743 99 A CB 0.770 19.818 19.000 0.081 0.000 1.323 99 A HN 0.947 nan 8.150 nan 0.000 0.415 100 N N -0.793 117.906 118.700 -0.003 0.000 2.901 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 100 N C 0.478 175.974 175.510 -0.023 0.000 1.044 100 N CA 0.323 53.368 53.050 -0.008 0.000 0.847 100 N CB -1.469 37.015 38.487 -0.005 0.000 1.127 100 N HN 2.293 nan 8.380 nan 0.000 0.562 101 A N 0.000 122.796 122.820 -0.040 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 101 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486