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 3i9d_1_I 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 0.631 121.048 120.500 -0.138 0.000 2.621 2 R HA 0.606 4.946 4.340 -0.000 0.000 0.284 2 R C -0.464 175.494 176.300 -0.570 0.000 0.998 2 R CA -0.961 54.933 56.100 -0.342 0.000 0.895 2 R CB 3.285 33.331 30.300 -0.423 0.000 1.195 2 R HN 0.626 nan 8.270 nan 0.000 0.450 3 R N 2.519 122.780 120.500 -0.398 0.000 2.421 3 R HA 0.082 4.422 4.340 -0.000 0.000 0.305 3 R C -0.980 175.060 176.300 -0.434 0.000 1.039 3 R CA 0.663 56.583 56.100 -0.300 0.000 1.003 3 R CB 0.272 30.490 30.300 -0.138 0.000 0.959 3 R HN 0.435 nan 8.270 nan 0.000 0.427 4 Y N 1.425 121.701 120.300 -0.039 0.000 2.598 4 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 4 Y C -0.138 175.683 175.900 -0.132 0.000 1.038 4 Y CA -1.004 57.058 58.100 -0.063 0.000 1.100 4 Y CB 2.061 40.482 38.460 -0.065 0.000 1.281 4 Y HN 0.501 nan 8.280 nan 0.000 0.488 5 E N 1.043 121.268 120.200 0.042 0.000 3.108 5 E HA 0.291 4.641 4.350 -0.000 0.000 0.228 5 E C -1.462 174.992 176.600 -0.244 0.000 1.176 5 E CA -0.331 55.935 56.400 -0.223 0.000 0.881 5 E CB 1.175 30.810 29.700 -0.107 0.000 1.354 5 E HN 0.276 nan 8.360 nan 0.000 0.400 6 V N 3.052 122.806 119.914 -0.266 0.000 2.416 6 V HA -0.048 4.072 4.120 -0.000 0.000 0.267 6 V C 0.421 176.382 176.094 -0.221 0.000 1.007 6 V CA 0.177 62.331 62.300 -0.243 0.000 1.102 6 V CB -0.504 31.140 31.823 -0.298 0.000 1.035 6 V HN 0.514 nan 8.190 nan 0.000 0.473 7 N N 5.966 124.607 118.700 -0.098 0.000 2.414 7 N HA 0.516 5.256 4.740 -0.000 0.000 0.256 7 N C -0.615 174.874 175.510 -0.036 0.000 1.029 7 N CA -0.177 52.889 53.050 0.027 0.000 0.948 7 N CB 1.777 40.339 38.487 0.125 0.000 1.102 7 N HN 0.538 nan 8.380 nan 0.000 0.496 8 I N 1.990 122.538 120.570 -0.037 0.000 2.498 8 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 8 I C -0.399 175.646 176.117 -0.121 0.000 1.032 8 I CA -1.005 60.235 61.300 -0.100 0.000 1.073 8 I CB 2.279 40.189 38.000 -0.150 0.000 1.251 8 I HN -0.050 nan 8.210 nan 0.000 0.426 9 V N 6.865 126.653 119.914 -0.211 0.000 2.384 9 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 9 V C -0.079 175.902 176.094 -0.188 0.000 1.020 9 V CA -0.485 61.597 62.300 -0.364 0.000 0.850 9 V CB 1.589 33.077 31.823 -0.557 0.000 0.987 9 V HN 0.411 nan 8.190 nan 0.000 0.436 10 L N 3.484 124.652 121.223 -0.091 0.000 2.358 10 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 10 L C 0.724 177.582 176.870 -0.020 0.000 1.032 10 L CA -0.305 54.518 54.840 -0.030 0.000 0.805 10 L CB 0.834 42.907 42.059 0.023 0.000 1.253 10 L HN 0.593 nan 8.230 nan 0.000 0.452 11 N N 2.487 121.167 118.700 -0.032 0.000 2.359 11 N HA -0.032 4.708 4.740 -0.000 0.000 0.261 11 N C -1.887 173.619 175.510 -0.007 0.000 1.267 11 N CA -0.682 52.352 53.050 -0.026 0.000 0.864 11 N CB 1.103 39.569 38.487 -0.036 0.000 1.063 11 N HN 0.373 nan 8.380 nan 0.000 0.474 12 P HA -0.069 nan 4.420 nan 0.000 0.212 12 P C 0.761 178.072 177.300 0.018 0.000 1.179 12 P CA 0.818 63.960 63.100 0.070 0.000 0.898 12 P CB 0.236 31.989 31.700 0.089 0.000 0.775 13 N N -0.064 118.642 118.700 0.010 0.000 2.493 13 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 13 N C 1.172 176.667 175.510 -0.025 0.000 1.041 13 N CA 0.485 53.534 53.050 -0.002 0.000 0.904 13 N CB -0.541 37.946 38.487 -0.000 0.000 0.948 13 N HN 0.239 nan 8.380 nan 0.000 0.446 14 L N 0.878 122.072 121.223 -0.049 0.000 2.435 14 L HA -0.092 4.248 4.340 -0.000 0.000 0.258 14 L C 0.273 177.097 176.870 -0.076 0.000 1.257 14 L CA 0.203 55.003 54.840 -0.066 0.000 0.823 14 L CB 0.115 42.119 42.059 -0.093 0.000 1.111 14 L HN 0.185 nan 8.230 nan 0.000 0.543 15 D N -1.464 118.891 120.400 -0.074 0.000 2.198 15 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 15 D C 0.447 176.693 176.300 -0.091 0.000 1.010 15 D CA -0.741 53.220 54.000 -0.066 0.000 0.880 15 D CB 0.783 41.559 40.800 -0.040 0.000 1.209 15 D HN 0.405 nan 8.370 nan 0.000 0.451 16 Q N 0.796 120.547 119.800 -0.082 0.000 2.515 16 Q HA -0.171 4.169 4.340 -0.000 0.000 0.215 16 Q C 0.745 176.710 176.000 -0.059 0.000 0.983 16 Q CA 1.109 56.861 55.803 -0.086 0.000 0.905 16 Q CB -0.321 28.392 28.738 -0.043 0.000 0.961 16 Q HN 0.409 nan 8.270 nan 0.000 0.503 17 S N 0.101 115.773 115.700 -0.047 0.000 2.441 17 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 17 S C 1.749 176.327 174.600 -0.037 0.000 1.043 17 S CA 0.412 58.593 58.200 -0.032 0.000 0.948 17 S CB 0.205 63.392 63.200 -0.022 0.000 0.810 17 S HN 0.481 nan 8.310 nan 0.000 0.504 18 Q N 0.523 120.294 119.800 -0.048 0.000 2.163 18 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 18 Q C 2.128 178.090 176.000 -0.063 0.000 0.954 18 Q CA 0.641 56.416 55.803 -0.047 0.000 0.851 18 Q CB -0.190 28.520 28.738 -0.046 0.000 0.928 18 Q HN 0.456 nan 8.270 nan 0.000 0.459 19 L N 0.360 121.522 121.223 -0.100 0.000 2.189 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 19 L C 2.001 178.816 176.870 -0.091 0.000 1.097 19 L CA 1.177 55.927 54.840 -0.149 0.000 0.764 19 L CB -0.165 41.722 42.059 -0.287 0.000 0.900 19 L HN 0.201 nan 8.230 nan 0.000 0.436 20 A N -0.544 122.243 122.820 -0.056 0.000 1.935 20 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 20 A C 2.075 179.655 177.584 -0.007 0.000 1.178 20 A CA 0.743 52.770 52.037 -0.017 0.000 0.640 20 A CB -0.549 18.445 19.000 -0.009 0.000 0.825 20 A HN 0.373 nan 8.150 nan 0.000 0.447 21 L N 0.387 121.600 121.223 -0.018 0.000 1.944 21 L HA -0.185 4.155 4.340 -0.000 0.000 0.218 21 L C 2.398 179.262 176.870 -0.010 0.000 1.075 21 L CA 2.356 57.189 54.840 -0.012 0.000 0.767 21 L CB -1.370 40.678 42.059 -0.018 0.000 0.890 21 L HN 0.411 nan 8.230 nan 0.000 0.434 22 E N -0.061 120.126 120.200 -0.022 0.000 2.108 22 E HA -0.315 4.035 4.350 -0.000 0.000 0.203 22 E C 2.123 178.719 176.600 -0.007 0.000 1.022 22 E CA 1.620 58.006 56.400 -0.023 0.000 0.823 22 E CB -0.312 29.366 29.700 -0.037 0.000 0.744 22 E HN 0.470 nan 8.360 nan 0.000 0.456 23 K N 0.794 121.199 120.400 0.008 0.000 2.209 23 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 23 K C 2.041 178.674 176.600 0.056 0.000 1.048 23 K CA 1.407 57.725 56.287 0.051 0.000 0.940 23 K CB 0.006 32.551 32.500 0.076 0.000 0.729 23 K HN 0.048 nan 8.250 nan 0.000 0.451 24 E N 0.267 120.487 120.200 0.034 0.000 2.152 24 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 24 E C 1.758 178.374 176.600 0.026 0.000 0.983 24 E CA 0.550 56.971 56.400 0.035 0.000 0.818 24 E CB 0.174 29.888 29.700 0.024 0.000 0.758 24 E HN 0.214 nan 8.360 nan 0.000 0.467 25 I N 1.200 121.776 120.570 0.010 0.000 2.315 25 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 25 I C 2.228 178.336 176.117 -0.014 0.000 1.117 25 I CA 1.111 62.410 61.300 -0.002 0.000 1.404 25 I CB -0.792 37.199 38.000 -0.014 0.000 1.071 25 I HN 0.285 nan 8.210 nan 0.000 0.419 26 I N 0.529 121.087 120.570 -0.020 0.000 2.286 26 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 26 I C 2.692 178.800 176.117 -0.016 0.000 1.115 26 I CA 1.000 62.265 61.300 -0.057 0.000 1.392 26 I CB -0.395 37.563 38.000 -0.071 0.000 1.065 26 I HN 0.306 nan 8.210 nan 0.000 0.418 27 Q N 1.091 120.920 119.800 0.048 0.000 1.975 27 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 27 Q C 2.332 178.363 176.000 0.052 0.000 0.990 27 Q CA 1.573 57.425 55.803 0.083 0.000 0.845 27 Q CB -0.634 28.154 28.738 0.082 0.000 0.913 27 Q HN 0.545 nan 8.270 nan 0.000 0.420 28 R N 0.820 121.343 120.500 0.039 0.000 2.096 28 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 28 R C 2.441 178.770 176.300 0.047 0.000 1.139 28 R CA 1.325 57.450 56.100 0.041 0.000 0.952 28 R CB -0.781 29.539 30.300 0.034 0.000 0.854 28 R HN 0.313 nan 8.270 nan 0.000 0.436 29 A N 1.921 124.748 122.820 0.013 0.000 1.859 29 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 29 A C 2.268 179.854 177.584 0.003 0.000 1.242 29 A CA 1.861 53.884 52.037 -0.024 0.000 0.661 29 A CB -1.061 17.858 19.000 -0.136 0.000 0.842 29 A HN 0.249 nan 8.150 nan 0.000 0.455 30 L N -0.897 120.304 121.223 -0.036 0.000 2.054 30 L HA -0.352 3.988 4.340 -0.000 0.000 0.220 30 L C 2.737 179.653 176.870 0.075 0.000 1.081 30 L CA 2.352 57.193 54.840 0.000 0.000 0.780 30 L CB -0.772 41.302 42.059 0.024 0.000 0.893 30 L HN 0.705 nan 8.230 nan 0.000 0.438 31 E N 0.759 121.007 120.200 0.080 0.000 2.006 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 31 E C 1.804 178.472 176.600 0.114 0.000 0.993 31 E CA 1.440 57.891 56.400 0.085 0.000 0.808 31 E CB -0.124 29.615 29.700 0.065 0.000 0.764 31 E HN 0.565 nan 8.360 nan 0.000 0.449 32 N N -0.945 117.839 118.700 0.139 0.000 2.493 32 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 32 N C 0.891 176.491 175.510 0.150 0.000 1.041 32 N CA 0.713 53.850 53.050 0.145 0.000 0.904 32 N CB -0.057 38.533 38.487 0.172 0.000 0.948 32 N HN 0.277 nan 8.380 nan 0.000 0.446 33 Y N -0.997 119.299 120.300 -0.007 0.000 2.442 33 Y HA 0.248 4.798 4.550 -0.000 0.000 0.250 33 Y C 1.782 177.683 175.900 0.001 0.000 1.113 33 Y CA 0.179 58.273 58.100 -0.009 0.000 1.273 33 Y CB 0.904 39.350 38.460 -0.023 0.000 1.138 33 Y HN 0.073 nan 8.280 nan 0.000 0.522 34 G N -0.208 108.673 108.800 0.134 0.000 2.184 34 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.206 34 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.206 34 G C 0.333 175.288 174.900 0.091 0.000 0.995 34 G CA -0.267 44.884 45.100 0.086 0.000 0.651 34 G HN 0.526 nan 8.290 nan 0.000 0.511 35 A N 1.115 123.999 122.820 0.107 0.000 2.484 35 A HA 0.573 4.893 4.320 -0.000 0.000 0.268 35 A C 0.846 178.474 177.584 0.073 0.000 1.114 35 A CA 0.555 52.644 52.037 0.086 0.000 0.780 35 A CB 0.140 19.175 19.000 0.060 0.000 1.061 35 A HN 0.773 nan 8.150 nan 0.000 0.505 36 R N 3.931 124.471 120.500 0.066 0.000 2.265 36 R HA 0.430 4.770 4.340 -0.000 0.000 0.328 36 R C -1.269 175.064 176.300 0.055 0.000 0.969 36 R CA -0.335 55.798 56.100 0.056 0.000 0.832 36 R CB 0.753 31.079 30.300 0.044 0.000 1.139 36 R HN 0.407 nan 8.270 nan 0.000 0.457 37 V N 5.161 125.112 119.914 0.061 0.000 2.637 37 V HA 0.059 4.179 4.120 -0.000 0.000 0.296 37 V C 1.104 177.218 176.094 0.033 0.000 1.046 37 V CA 0.273 62.607 62.300 0.057 0.000 1.066 37 V CB 1.154 33.013 31.823 0.060 0.000 0.968 37 V HN 0.875 nan 8.190 nan 0.000 0.483 38 E N 2.340 122.556 120.200 0.027 0.000 2.367 38 E HA 0.197 4.547 4.350 -0.000 0.000 0.204 38 E C 0.187 176.814 176.600 0.045 0.000 0.840 38 E CA 0.110 56.529 56.400 0.033 0.000 1.051 38 E CB 0.816 30.537 29.700 0.036 0.000 1.051 38 E HN 0.672 nan 8.360 nan 0.000 0.509 39 K N -0.175 120.258 120.400 0.055 0.000 2.054 39 K HA 0.683 5.003 4.320 -0.000 0.000 0.248 39 K C -1.239 175.401 176.600 0.066 0.000 1.019 39 K CA -0.786 55.570 56.287 0.116 0.000 0.855 39 K CB 2.617 35.287 32.500 0.283 0.000 1.473 39 K HN -0.102 nan 8.250 nan 0.000 0.483 40 V N -0.241 119.797 119.914 0.207 0.000 3.218 40 V HA 0.274 4.394 4.120 -0.000 0.000 0.266 40 V C -2.069 174.188 176.094 0.271 0.000 1.831 40 V CA -0.347 62.018 62.300 0.108 0.000 0.997 40 V CB 2.159 33.848 31.823 -0.223 0.000 1.324 40 V HN 0.884 nan 8.190 nan 0.000 0.469 41 E N 1.742 122.083 120.200 0.236 0.000 3.165 41 E HA 0.146 4.496 4.350 -0.000 0.000 0.299 41 E C -0.534 176.139 176.600 0.122 0.000 1.083 41 E CA -0.004 56.468 56.400 0.121 0.000 1.121 41 E CB 0.326 30.015 29.700 -0.019 0.000 1.274 41 E HN 0.754 nan 8.360 nan 0.000 0.394 42 E N 2.389 122.645 120.200 0.094 0.000 1.954 42 E HA -0.021 4.329 4.350 -0.000 0.000 0.272 42 E C 0.218 176.815 176.600 -0.005 0.000 1.170 42 E CA -0.042 56.418 56.400 0.101 0.000 1.101 42 E CB 0.115 29.890 29.700 0.125 0.000 1.076 42 E HN 0.462 nan 8.360 nan 0.000 0.449 43 L N 3.694 124.895 121.223 -0.036 0.000 2.762 43 L HA 0.096 4.436 4.340 -0.000 0.000 0.250 43 L C 1.427 178.143 176.870 -0.256 0.000 1.160 43 L CA 0.631 55.396 54.840 -0.125 0.000 0.951 43 L CB -0.856 41.116 42.059 -0.144 0.000 1.148 43 L HN 0.748 nan 8.230 nan 0.000 0.424 44 G N -0.413 108.093 108.800 -0.490 0.000 2.627 44 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.312 44 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.312 44 G C 0.190 174.493 174.900 -0.995 0.000 1.299 44 G CA 0.171 44.479 45.100 -1.321 0.000 0.989 44 G HN 0.126 nan 8.290 nan 0.000 0.547 45 L N 0.235 121.181 121.223 -0.462 0.000 2.444 45 L HA 0.670 5.010 4.340 -0.000 0.000 0.251 45 L C 0.893 177.755 176.870 -0.012 0.000 1.247 45 L CA 1.448 56.285 54.840 -0.005 0.000 0.825 45 L CB 0.517 42.651 42.059 0.125 0.000 1.129 45 L HN 1.230 nan 8.230 nan 0.000 0.527 46 R N -0.611 119.927 120.500 0.064 0.000 3.012 46 R HA 0.425 4.765 4.340 -0.000 0.000 0.287 46 R C -1.735 174.587 176.300 0.037 0.000 0.990 46 R CA -0.878 55.206 56.100 -0.028 0.000 0.839 46 R CB 0.463 30.612 30.300 -0.252 0.000 1.317 46 R HN 0.428 nan 8.270 nan 0.000 0.518 47 R N 0.906 121.392 120.500 -0.023 0.000 2.598 47 R HA 0.668 5.008 4.340 -0.000 0.000 0.279 47 R C -0.706 175.594 176.300 -0.001 0.000 0.984 47 R CA -0.540 55.559 56.100 -0.001 0.000 0.999 47 R CB 0.959 31.247 30.300 -0.019 0.000 1.114 47 R HN 0.570 nan 8.270 nan 0.000 0.493 48 L N 1.711 122.931 121.223 -0.005 0.000 2.334 48 L HA 0.525 4.865 4.340 -0.000 0.000 0.270 48 L C 0.764 177.604 176.870 -0.050 0.000 1.018 48 L CA -0.702 54.105 54.840 -0.056 0.000 0.811 48 L CB 1.973 43.959 42.059 -0.121 0.000 1.271 48 L HN 0.815 nan 8.230 nan 0.000 0.443 49 A N 1.892 124.671 122.820 -0.069 0.000 2.132 49 A HA 0.107 4.427 4.320 -0.000 0.000 0.213 49 A C -0.107 177.588 177.584 0.184 0.000 1.154 49 A CA 0.789 52.868 52.037 0.070 0.000 0.753 49 A CB -0.088 19.007 19.000 0.157 0.000 0.826 49 A HN 0.665 nan 8.150 nan 0.000 0.469 50 Y N -3.257 117.065 120.300 0.038 0.000 2.521 50 Y HA 0.593 5.143 4.550 -0.000 0.000 0.328 50 Y C -3.268 172.652 175.900 0.033 0.000 1.151 50 Y CA -3.363 54.755 58.100 0.030 0.000 1.054 50 Y CB 0.251 38.726 38.460 0.025 0.000 1.338 50 Y HN -0.091 nan 8.280 nan 0.000 0.453 51 P HA 0.195 nan 4.420 nan 0.000 0.265 51 P C -0.548 176.802 177.300 0.083 0.000 1.193 51 P CA 0.430 63.564 63.100 0.056 0.000 0.765 51 P CB 1.494 33.236 31.700 0.070 0.000 0.823 52 I N 2.305 122.875 120.570 -0.000 0.000 2.405 52 I HA 0.341 4.511 4.170 -0.000 0.000 0.280 52 I C 0.303 176.428 176.117 0.013 0.000 1.027 52 I CA -0.591 60.719 61.300 0.016 0.000 1.161 52 I CB 0.935 38.898 38.000 -0.062 0.000 1.300 52 I HN 0.568 nan 8.210 nan 0.000 0.463 53 A N 5.985 128.824 122.820 0.032 0.000 2.839 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.290 53 A C 1.041 178.635 177.584 0.016 0.000 1.436 53 A CA 0.427 52.474 52.037 0.018 0.000 0.731 53 A CB -1.355 17.646 19.000 0.002 0.000 1.068 53 A HN 0.798 nan 8.150 nan 0.000 0.457 54 K N -1.384 119.032 120.400 0.026 0.000 3.185 54 K HA -0.213 4.107 4.320 -0.000 0.000 0.298 54 K C -0.271 176.340 176.600 0.019 0.000 1.178 54 K CA 1.723 58.024 56.287 0.024 0.000 0.882 54 K CB -1.649 30.861 32.500 0.017 0.000 1.218 54 K HN 0.903 nan 8.250 nan 0.000 0.454 55 D N 0.445 120.854 120.400 0.015 0.000 2.217 55 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 55 D C -1.473 174.830 176.300 0.006 0.000 1.054 55 D CA -1.588 52.418 54.000 0.009 0.000 0.838 55 D CB 1.693 42.494 40.800 0.002 0.000 1.162 55 D HN -0.104 nan 8.370 nan 0.000 0.472 56 P HA 0.019 nan 4.420 nan 0.000 0.255 56 P C -0.376 176.932 177.300 0.013 0.000 1.248 56 P CA 0.389 63.495 63.100 0.010 0.000 0.807 56 P CB 0.700 32.411 31.700 0.017 0.000 1.150 57 Q N -0.953 118.863 119.800 0.026 0.000 2.421 57 Q HA 0.746 5.086 4.340 -0.000 0.000 0.280 57 Q C -0.859 175.186 176.000 0.074 0.000 1.085 57 Q CA -1.136 54.704 55.803 0.061 0.000 0.807 57 Q CB 2.168 30.948 28.738 0.069 0.000 1.405 57 Q HN -0.125 nan 8.270 nan 0.000 0.419 58 G N 0.603 109.494 108.800 0.152 0.000 2.701 58 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 58 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 58 G C -2.249 172.777 174.900 0.211 0.000 1.410 58 G CA -0.593 44.553 45.100 0.078 0.000 1.014 58 G HN 0.512 nan 8.290 nan 0.000 0.509 59 Y N 2.324 122.628 120.300 0.008 0.000 2.452 59 Y HA 0.575 5.125 4.550 -0.000 0.000 0.348 59 Y C -0.498 175.440 175.900 0.064 0.000 0.985 59 Y CA -0.564 57.603 58.100 0.112 0.000 1.214 59 Y CB 0.227 38.718 38.460 0.052 0.000 1.136 59 Y HN 0.338 nan 8.280 nan 0.000 0.523 60 F N 5.208 125.069 119.950 -0.148 0.000 2.378 60 F HA 0.571 5.098 4.527 -0.000 0.000 0.325 60 F C -0.684 175.140 175.800 0.039 0.000 1.097 60 F CA -0.591 57.394 58.000 -0.026 0.000 1.079 60 F CB 0.769 39.749 39.000 -0.034 0.000 1.240 60 F HN 0.230 nan 8.300 nan 0.000 0.519 61 L N 0.352 121.785 121.223 0.349 0.000 2.403 61 L HA 0.548 4.888 4.340 -0.000 0.000 0.253 61 L C -1.814 175.375 176.870 0.531 0.000 1.045 61 L CA -0.979 54.116 54.840 0.425 0.000 0.845 61 L CB 2.147 44.469 42.059 0.438 0.000 1.447 61 L HN 0.721 nan 8.230 nan 0.000 0.411 62 W N 1.475 123.029 121.300 0.424 0.000 3.698 62 W HA 0.529 5.189 4.660 -0.000 0.000 0.315 62 W C -2.236 174.586 176.519 0.506 0.000 1.129 62 W CA -0.457 57.101 57.345 0.355 0.000 1.299 62 W CB 0.834 30.406 29.460 0.187 0.000 1.181 62 W HN 0.355 nan 8.180 nan 0.000 0.423 63 Y N 5.057 125.049 120.300 -0.513 0.000 2.326 63 Y HA 0.300 4.850 4.550 -0.000 0.000 0.329 63 Y C 0.431 175.867 175.900 -0.773 0.000 0.973 63 Y CA -1.357 56.452 58.100 -0.485 0.000 1.162 63 Y CB 2.068 40.408 38.460 -0.200 0.000 1.147 63 Y HN 0.241 nan 8.280 nan 0.000 0.456 64 Q N 3.914 123.324 119.800 -0.651 0.000 2.288 64 Q HA 0.517 4.857 4.340 -0.000 0.000 0.254 64 Q C -0.722 175.203 176.000 -0.125 0.000 0.932 64 Q CA -0.411 55.142 55.803 -0.416 0.000 0.902 64 Q CB 1.443 30.077 28.738 -0.173 0.000 1.203 64 Q HN 0.693 nan 8.270 nan 0.000 0.415 65 V N 0.195 120.075 119.914 -0.057 0.000 3.181 65 V HA 0.676 4.796 4.120 -0.000 0.000 0.307 65 V C -1.605 174.504 176.094 0.025 0.000 1.310 65 V CA -0.897 61.412 62.300 0.015 0.000 1.067 65 V CB 2.223 34.077 31.823 0.051 0.000 1.081 65 V HN 0.891 nan 8.190 nan 0.000 0.453 66 E N 1.540 121.767 120.200 0.045 0.000 2.343 66 E HA 0.672 5.022 4.350 -0.000 0.000 0.260 66 E C -0.857 175.787 176.600 0.072 0.000 0.908 66 E CA -0.585 55.832 56.400 0.028 0.000 0.814 66 E CB 1.444 31.145 29.700 0.002 0.000 1.302 66 E HN 0.951 nan 8.360 nan 0.000 0.408 67 M N 1.773 121.453 119.600 0.133 0.000 2.745 67 M HA 0.730 5.210 4.480 -0.000 0.000 0.290 67 M C -2.708 173.691 176.300 0.164 0.000 1.262 67 M CA -2.328 53.063 55.300 0.151 0.000 0.795 67 M CB 2.401 35.110 32.600 0.181 0.000 1.758 67 M HN 0.020 nan 8.290 nan 0.000 0.461 68 P HA 0.106 nan 4.420 nan 0.000 0.280 68 P C 0.161 177.555 177.300 0.156 0.000 1.386 68 P CA 0.001 63.169 63.100 0.114 0.000 0.899 68 P CB 0.556 32.297 31.700 0.069 0.000 1.098 69 E N 4.444 124.778 120.200 0.223 0.000 2.197 69 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 69 E C 0.567 177.235 176.600 0.114 0.000 1.029 69 E CA 1.848 58.401 56.400 0.255 0.000 0.828 69 E CB -1.262 28.598 29.700 0.267 0.000 0.737 69 E HN 0.523 nan 8.360 nan 0.000 0.464 70 D N 0.725 121.176 120.400 0.084 0.000 2.389 70 D HA -0.142 4.498 4.640 -0.000 0.000 0.250 70 D C 1.002 177.326 176.300 0.041 0.000 1.136 70 D CA 0.389 54.419 54.000 0.049 0.000 0.945 70 D CB -0.232 40.589 40.800 0.035 0.000 0.890 70 D HN 0.323 nan 8.370 nan 0.000 0.525 71 R N -0.864 119.669 120.500 0.055 0.000 2.471 71 R HA 0.046 4.386 4.340 -0.000 0.000 0.326 71 R C 1.683 178.036 176.300 0.089 0.000 0.875 71 R CA -0.032 56.115 56.100 0.080 0.000 1.102 71 R CB 0.280 30.630 30.300 0.083 0.000 1.749 71 R HN 0.026 nan 8.270 nan 0.000 0.487 72 V N 1.652 121.557 119.914 -0.015 0.000 2.392 72 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 72 V C 1.660 177.654 176.094 -0.167 0.000 1.059 72 V CA 2.074 64.263 62.300 -0.185 0.000 1.051 72 V CB -0.244 31.279 31.823 -0.501 0.000 0.658 72 V HN 0.318 nan 8.190 nan 0.000 0.455 73 N N 0.031 118.674 118.700 -0.096 0.000 2.106 73 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 73 N C 1.736 177.222 175.510 -0.040 0.000 1.029 73 N CA 1.783 54.788 53.050 -0.075 0.000 0.848 73 N CB -0.505 37.958 38.487 -0.039 0.000 1.007 73 N HN 0.550 nan 8.380 nan 0.000 0.423 74 D N 1.169 121.594 120.400 0.041 0.000 2.117 74 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 74 D C 2.157 178.485 176.300 0.046 0.000 0.987 74 D CA 0.314 54.392 54.000 0.129 0.000 0.829 74 D CB -0.075 40.887 40.800 0.271 0.000 0.961 74 D HN 0.224 nan 8.370 nan 0.000 0.460 75 L N 0.588 121.742 121.223 -0.115 0.000 1.990 75 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 75 L C 2.388 179.012 176.870 -0.410 0.000 1.072 75 L CA 2.009 56.439 54.840 -0.684 0.000 0.755 75 L CB -0.377 41.394 42.059 -0.480 0.000 0.889 75 L HN -0.020 nan 8.230 nan 0.000 0.432 76 A N 0.305 122.974 122.820 -0.252 0.000 1.927 76 A HA -0.361 3.959 4.320 -0.000 0.000 0.220 76 A C 2.338 179.826 177.584 -0.161 0.000 1.185 76 A CA 2.441 54.361 52.037 -0.195 0.000 0.639 76 A CB -0.799 18.112 19.000 -0.150 0.000 0.820 76 A HN 0.642 nan 8.150 nan 0.000 0.451 77 R N -0.298 120.127 120.500 -0.125 0.000 2.070 77 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 77 R C 2.129 178.366 176.300 -0.105 0.000 1.137 77 R CA 1.975 58.024 56.100 -0.085 0.000 0.945 77 R CB -0.446 29.833 30.300 -0.036 0.000 0.845 77 R HN 0.498 nan 8.270 nan 0.000 0.430 78 E N 0.495 120.605 120.200 -0.149 0.000 2.130 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 78 E C 1.870 178.372 176.600 -0.163 0.000 0.998 78 E CA 1.743 58.051 56.400 -0.152 0.000 0.806 78 E CB -0.254 29.286 29.700 -0.266 0.000 0.738 78 E HN 0.485 nan 8.360 nan 0.000 0.459 79 L N -0.402 120.694 121.223 -0.211 0.000 2.131 79 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 79 L C 2.541 179.335 176.870 -0.127 0.000 1.092 79 L CA 1.304 56.036 54.840 -0.180 0.000 0.759 79 L CB -0.333 41.600 42.059 -0.211 0.000 0.903 79 L HN 0.090 nan 8.230 nan 0.000 0.435 80 R N -0.103 120.331 120.500 -0.110 0.000 2.276 80 R HA 0.083 4.423 4.340 -0.000 0.000 0.196 80 R C 2.153 178.417 176.300 -0.060 0.000 0.961 80 R CA 0.310 56.361 56.100 -0.080 0.000 1.024 80 R CB 0.004 30.261 30.300 -0.072 0.000 0.940 80 R HN 0.341 nan 8.270 nan 0.000 0.480 81 I N 1.002 121.537 120.570 -0.058 0.000 2.502 81 I HA -0.235 3.935 4.170 -0.000 0.000 0.258 81 I C 0.602 176.697 176.117 -0.037 0.000 1.172 81 I CA 1.004 62.280 61.300 -0.039 0.000 1.430 81 I CB -0.320 37.662 38.000 -0.031 0.000 1.086 81 I HN -0.007 nan 8.210 nan 0.000 0.440 82 R N 1.729 122.201 120.500 -0.046 0.000 2.490 82 R HA 0.063 4.403 4.340 -0.000 0.000 0.280 82 R C 0.504 176.780 176.300 -0.040 0.000 1.077 82 R CA -0.102 55.973 56.100 -0.041 0.000 1.065 82 R CB 0.417 30.688 30.300 -0.048 0.000 1.003 82 R HN 0.071 nan 8.270 nan 0.000 0.470 83 D N 0.911 121.292 120.400 -0.033 0.000 2.137 83 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 83 D C 0.940 177.219 176.300 -0.035 0.000 0.970 83 D CA 1.073 55.055 54.000 -0.030 0.000 0.837 83 D CB 0.098 40.883 40.800 -0.024 0.000 0.981 83 D HN 0.418 nan 8.370 nan 0.000 0.475 84 N N 0.390 119.068 118.700 -0.037 0.000 2.550 84 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 84 N C 0.029 175.510 175.510 -0.049 0.000 1.110 84 N CA 0.156 53.181 53.050 -0.041 0.000 0.912 84 N CB 0.718 39.179 38.487 -0.042 0.000 0.968 84 N HN 0.036 nan 8.380 nan 0.000 0.448 85 V N 2.336 122.217 119.914 -0.054 0.000 2.174 85 V HA 0.156 4.276 4.120 -0.000 0.000 0.259 85 V C 0.937 176.989 176.094 -0.070 0.000 1.261 85 V CA -0.147 62.112 62.300 -0.068 0.000 1.137 85 V CB -0.322 31.455 31.823 -0.077 0.000 1.290 85 V HN 0.029 nan 8.190 nan 0.000 0.486 86 R N 3.052 123.508 120.500 -0.073 0.000 2.849 86 R HA 0.309 4.649 4.340 -0.000 0.000 0.238 86 R C 0.061 176.314 176.300 -0.079 0.000 1.403 86 R CA -0.057 56.002 56.100 -0.068 0.000 1.303 86 R CB -0.049 30.213 30.300 -0.064 0.000 1.191 86 R HN 0.390 nan 8.270 nan 0.000 0.533 87 R N -1.123 119.325 120.500 -0.086 0.000 3.570 87 R HA 0.208 4.548 4.340 -0.000 0.000 0.270 87 R C -1.815 174.429 176.300 -0.093 0.000 0.980 87 R CA -0.430 55.620 56.100 -0.082 0.000 0.944 87 R CB 0.880 31.121 30.300 -0.099 0.000 1.278 87 R HN -0.051 nan 8.270 nan 0.000 0.549 88 V N 2.161 122.027 119.914 -0.079 0.000 3.204 88 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 88 V C -0.460 175.593 176.094 -0.070 0.000 1.328 88 V CA -0.706 61.537 62.300 -0.095 0.000 1.035 88 V CB 2.659 34.411 31.823 -0.118 0.000 1.095 88 V HN 0.815 nan 8.190 nan 0.000 0.442 89 M N 2.852 122.407 119.600 -0.074 0.000 5.565 89 M HA 0.259 4.739 4.480 -0.000 0.000 0.653 89 M C -1.202 175.064 176.300 -0.057 0.000 2.419 89 M CA -0.087 55.186 55.300 -0.046 0.000 0.290 89 M CB 0.728 33.330 32.600 0.002 0.000 1.486 89 M HN 0.455 nan 8.290 nan 0.000 0.699 90 V N 1.742 121.588 119.914 -0.113 0.000 2.644 90 V HA -0.059 4.061 4.120 -0.000 0.000 0.303 90 V C 0.176 176.232 176.094 -0.062 0.000 1.058 90 V CA 0.664 62.879 62.300 -0.142 0.000 1.228 90 V CB 0.183 31.845 31.823 -0.269 0.000 0.861 90 V HN 0.392 nan 8.190 nan 0.000 0.484 91 V N 5.572 125.501 119.914 0.026 0.000 2.555 91 V HA 0.342 4.462 4.120 -0.000 0.000 0.302 91 V C 0.206 176.443 176.094 0.238 0.000 1.038 91 V CA -1.151 61.213 62.300 0.106 0.000 0.887 91 V CB 2.006 33.888 31.823 0.098 0.000 0.991 91 V HN 0.914 nan 8.190 nan 0.000 0.434 92 K N 3.215 123.765 120.400 0.251 0.000 2.402 92 K HA 0.160 4.480 4.320 -0.000 0.000 0.285 92 K C 0.267 176.922 176.600 0.093 0.000 1.054 92 K CA 0.242 56.664 56.287 0.226 0.000 1.001 92 K CB 0.316 32.914 32.500 0.164 0.000 0.946 92 K HN 0.710 nan 8.250 nan 0.000 0.473 93 S N 4.010 119.720 115.700 0.017 0.000 2.596 93 S HA -0.057 4.413 4.470 -0.000 0.000 0.298 93 S C -0.322 174.298 174.600 0.034 0.000 1.255 93 S CA 0.030 58.246 58.200 0.028 0.000 1.083 93 S CB 0.275 63.464 63.200 -0.019 0.000 0.837 93 S HN 0.592 nan 8.310 nan 0.000 0.499 94 Q N 1.633 121.477 119.800 0.072 0.000 2.342 94 Q HA 0.244 4.583 4.340 -0.000 0.000 0.267 94 Q C -0.598 175.452 176.000 0.083 0.000 1.038 94 Q CA -0.856 54.991 55.803 0.073 0.000 0.832 94 Q CB 1.407 30.195 28.738 0.083 0.000 1.323 94 Q HN 0.574 nan 8.270 nan 0.000 0.448 95 E N 4.052 124.297 120.200 0.075 0.000 2.220 95 E HA 0.144 4.494 4.350 -0.000 0.000 0.272 95 E C -2.265 174.396 176.600 0.102 0.000 1.099 95 E CA -1.496 54.948 56.400 0.073 0.000 0.907 95 E CB 0.395 30.125 29.700 0.051 0.000 1.022 95 E HN 0.196 nan 8.360 nan 0.000 0.428 96 P HA -0.112 nan 4.420 nan 0.000 0.245 96 P C -1.139 176.257 177.300 0.161 0.000 1.123 96 P CA 0.713 63.883 63.100 0.117 0.000 0.853 96 P CB -0.316 31.431 31.700 0.078 0.000 0.786 97 F N 5.875 125.836 119.950 0.018 0.000 2.391 97 F HA 0.429 4.956 4.527 -0.000 0.000 0.359 97 F C -0.362 175.444 175.800 0.010 0.000 1.122 97 F CA -1.367 56.641 58.000 0.014 0.000 1.120 97 F CB 0.571 39.580 39.000 0.015 0.000 1.142 97 F HN 0.064 nan 8.300 nan 0.000 0.483 98 L N 4.875 126.351 121.223 0.422 0.000 2.370 98 L HA 0.991 5.331 4.340 -0.000 0.000 0.266 98 L C -0.987 176.036 176.870 0.256 0.000 1.002 98 L CA -1.002 54.022 54.840 0.307 0.000 0.818 98 L CB 1.101 43.237 42.059 0.129 0.000 1.325 98 L HN 0.527 nan 8.230 nan 0.000 0.418 99 A N 0.970 123.923 122.820 0.223 0.000 2.344 99 A HA 0.735 5.055 4.320 -0.000 0.000 0.307 99 A C 0.320 177.953 177.584 0.083 0.000 1.151 99 A CA -0.062 52.073 52.037 0.163 0.000 0.842 99 A CB 0.866 19.985 19.000 0.198 0.000 1.350 99 A HN 1.024 nan 8.150 nan 0.000 0.459 100 N N -2.449 116.286 118.700 0.058 0.000 2.979 100 N HA -0.174 4.566 4.740 -0.000 0.000 0.234 100 N C 0.431 175.954 175.510 0.022 0.000 0.938 100 N CA 0.255 53.326 53.050 0.034 0.000 0.961 100 N CB -1.002 37.503 38.487 0.030 0.000 1.089 100 N HN 1.159 nan 8.380 nan 0.000 0.576 101 A N 0.000 122.833 122.820 0.021 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.040 52.037 0.005 0.000 0.836 101 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486