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 2uu9_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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 0.465 120.906 120.500 -0.099 0.000 2.808 2 R HA 0.697 5.037 4.340 0.000 0.000 0.272 2 R C -0.568 175.458 176.300 -0.456 0.000 0.995 2 R CA -1.075 54.839 56.100 -0.310 0.000 0.917 2 R CB 3.170 33.185 30.300 -0.475 0.000 1.217 2 R HN 0.575 nan 8.270 nan 0.000 0.471 3 R N 1.821 122.063 120.500 -0.430 0.000 2.265 3 R HA 0.293 4.633 4.340 0.000 0.000 0.314 3 R C -1.200 174.851 176.300 -0.416 0.000 1.053 3 R CA 0.035 55.956 56.100 -0.297 0.000 0.931 3 R CB 0.477 30.691 30.300 -0.143 0.000 1.024 3 R HN 0.480 nan 8.270 nan 0.000 0.457 4 Y N 1.046 121.332 120.300 -0.024 0.000 2.570 4 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 4 Y C -0.313 175.553 175.900 -0.057 0.000 1.014 4 Y CA -0.975 57.112 58.100 -0.022 0.000 1.063 4 Y CB 2.084 40.527 38.460 -0.029 0.000 1.272 4 Y HN 0.461 nan 8.280 nan 0.000 0.477 5 E N 1.186 121.483 120.200 0.162 0.000 2.114 5 E HA 0.424 4.774 4.350 0.000 0.000 0.266 5 E C -1.406 175.218 176.600 0.039 0.000 0.896 5 E CA -0.567 55.846 56.400 0.022 0.000 0.750 5 E CB 1.652 31.487 29.700 0.225 0.000 1.121 5 E HN 0.285 nan 8.360 nan 0.000 0.413 6 V N 4.763 124.656 119.914 -0.035 0.000 2.299 6 V HA 0.095 4.215 4.120 0.000 0.000 0.255 6 V C 0.160 176.345 176.094 0.153 0.000 1.100 6 V CA -0.686 61.651 62.300 0.062 0.000 0.938 6 V CB -0.102 31.754 31.823 0.054 0.000 1.139 6 V HN 0.589 nan 8.190 nan 0.000 0.490 7 N N 4.786 123.592 118.700 0.176 0.000 2.530 7 N HA 0.557 5.297 4.740 0.000 0.000 0.273 7 N C -0.605 174.991 175.510 0.144 0.000 1.173 7 N CA 0.009 53.199 53.050 0.234 0.000 0.967 7 N CB 2.052 40.692 38.487 0.254 0.000 1.109 7 N HN 0.492 nan 8.380 nan 0.000 0.453 8 I N 1.503 122.141 120.570 0.113 0.000 2.610 8 I HA 0.187 4.357 4.170 0.000 0.000 0.289 8 I C -0.819 175.234 176.117 -0.106 0.000 1.163 8 I CA -0.799 60.521 61.300 0.033 0.000 1.044 8 I CB 2.298 40.369 38.000 0.117 0.000 1.251 8 I HN -0.003 nan 8.210 nan 0.000 0.424 9 V N 6.693 126.474 119.914 -0.222 0.000 2.435 9 V HA 0.520 4.640 4.120 0.000 0.000 0.290 9 V C -0.006 175.982 176.094 -0.176 0.000 1.030 9 V CA -0.456 61.588 62.300 -0.428 0.000 0.881 9 V CB 1.854 33.283 31.823 -0.656 0.000 0.983 9 V HN 0.477 nan 8.190 nan 0.000 0.445 10 L N 2.717 123.896 121.223 -0.073 0.000 2.303 10 L HA 0.550 4.890 4.340 0.000 0.000 0.266 10 L C 0.435 177.315 176.870 0.017 0.000 1.011 10 L CA -0.899 53.955 54.840 0.024 0.000 0.818 10 L CB 1.734 43.872 42.059 0.132 0.000 1.326 10 L HN 0.578 nan 8.230 nan 0.000 0.435 11 N N 3.325 122.020 118.700 -0.009 0.000 2.411 11 N HA -0.007 4.733 4.740 0.000 0.000 0.265 11 N C -1.815 173.682 175.510 -0.022 0.000 1.266 11 N CA -0.789 52.249 53.050 -0.020 0.000 0.889 11 N CB 1.030 39.498 38.487 -0.031 0.000 1.069 11 N HN 0.314 nan 8.380 nan 0.000 0.476 12 P HA 0.021 nan 4.420 nan 0.000 0.252 12 P C -0.603 176.685 177.300 -0.020 0.000 1.265 12 P CA 0.505 63.621 63.100 0.026 0.000 0.775 12 P CB 0.213 31.949 31.700 0.059 0.000 1.128 13 N N 0.075 118.748 118.700 -0.044 0.000 2.497 13 N HA 0.207 4.947 4.740 0.000 0.000 0.284 13 N C -0.159 175.310 175.510 -0.068 0.000 1.459 13 N CA -0.133 52.889 53.050 -0.046 0.000 0.899 13 N CB 0.761 39.232 38.487 -0.026 0.000 1.316 13 N HN 0.224 nan 8.380 nan 0.000 0.500 14 L N 1.318 122.472 121.223 -0.115 0.000 2.289 14 L HA 0.308 4.648 4.340 0.000 0.000 0.285 14 L C 0.235 177.031 176.870 -0.124 0.000 1.049 14 L CA -0.987 53.781 54.840 -0.120 0.000 0.804 14 L CB 0.934 42.899 42.059 -0.157 0.000 1.195 14 L HN 0.108 nan 8.230 nan 0.000 0.428 15 D N 1.074 121.425 120.400 -0.081 0.000 2.344 15 D HA -0.002 4.638 4.640 0.000 0.000 0.244 15 D C 0.750 177.007 176.300 -0.071 0.000 1.134 15 D CA -0.559 53.402 54.000 -0.065 0.000 0.930 15 D CB 0.789 41.565 40.800 -0.041 0.000 1.175 15 D HN 0.385 nan 8.370 nan 0.000 0.437 16 Q N 0.701 120.469 119.800 -0.054 0.000 2.290 16 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 16 Q C 1.591 177.572 176.000 -0.033 0.000 0.991 16 Q CA 2.019 57.797 55.803 -0.042 0.000 0.893 16 Q CB -0.331 28.395 28.738 -0.020 0.000 0.913 16 Q HN 0.561 nan 8.270 nan 0.000 0.428 17 S N -0.472 115.211 115.700 -0.029 0.000 2.348 17 S HA -0.131 4.339 4.470 0.000 0.000 0.219 17 S C 1.792 176.378 174.600 -0.025 0.000 1.033 17 S CA 1.121 59.309 58.200 -0.020 0.000 0.974 17 S CB -0.247 62.943 63.200 -0.016 0.000 0.868 17 S HN 0.476 nan 8.310 nan 0.000 0.459 18 Q N 1.164 120.942 119.800 -0.036 0.000 1.993 18 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 18 Q C 2.300 178.271 176.000 -0.047 0.000 0.984 18 Q CA 1.251 57.031 55.803 -0.039 0.000 0.837 18 Q CB -0.504 28.205 28.738 -0.047 0.000 0.902 18 Q HN 0.397 nan 8.270 nan 0.000 0.423 19 L N 0.557 121.730 121.223 -0.083 0.000 2.010 19 L HA -0.324 4.016 4.340 0.000 0.000 0.219 19 L C 2.342 179.192 176.870 -0.032 0.000 1.077 19 L CA 1.747 56.522 54.840 -0.109 0.000 0.773 19 L CB -0.528 41.410 42.059 -0.201 0.000 0.892 19 L HN 0.322 nan 8.230 nan 0.000 0.436 20 A N -0.427 122.382 122.820 -0.017 0.000 1.892 20 A HA -0.287 4.033 4.320 0.000 0.000 0.218 20 A C 2.145 179.740 177.584 0.018 0.000 1.188 20 A CA 2.195 54.240 52.037 0.013 0.000 0.631 20 A CB -0.908 18.098 19.000 0.009 0.000 0.822 20 A HN 0.513 nan 8.150 nan 0.000 0.447 21 L N -0.386 120.841 121.223 0.006 0.000 1.976 21 L HA -0.153 4.187 4.340 0.000 0.000 0.209 21 L C 2.469 179.349 176.870 0.016 0.000 1.071 21 L CA 2.288 57.134 54.840 0.009 0.000 0.746 21 L CB -0.596 41.464 42.059 0.001 0.000 0.890 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 E N 0.071 120.278 120.200 0.012 0.000 2.065 22 E HA -0.349 4.001 4.350 0.000 0.000 0.201 22 E C 2.202 178.831 176.600 0.047 0.000 1.016 22 E CA 1.824 58.237 56.400 0.022 0.000 0.818 22 E CB -0.449 29.258 29.700 0.013 0.000 0.749 22 E HN 0.488 nan 8.360 nan 0.000 0.453 23 K N 0.904 121.343 120.400 0.064 0.000 2.218 23 K HA -0.229 4.091 4.320 0.000 0.000 0.205 23 K C 2.001 178.657 176.600 0.093 0.000 1.046 23 K CA 1.871 58.223 56.287 0.109 0.000 0.933 23 K CB 0.040 32.617 32.500 0.127 0.000 0.728 23 K HN 0.125 nan 8.250 nan 0.000 0.454 24 E N 0.313 120.548 120.200 0.059 0.000 2.122 24 E HA -0.091 4.259 4.350 0.000 0.000 0.190 24 E C 1.778 178.394 176.600 0.027 0.000 0.977 24 E CA 0.845 57.270 56.400 0.043 0.000 0.820 24 E CB -0.430 29.289 29.700 0.032 0.000 0.770 24 E HN 0.354 nan 8.360 nan 0.000 0.462 25 I N 1.029 121.614 120.570 0.026 0.000 2.423 25 I HA -0.245 3.925 4.170 0.000 0.000 0.254 25 I C 2.221 178.346 176.117 0.013 0.000 1.151 25 I CA 1.039 62.349 61.300 0.017 0.000 1.421 25 I CB -0.388 37.623 38.000 0.018 0.000 1.079 25 I HN 0.180 nan 8.210 nan 0.000 0.431 26 I N 0.106 120.687 120.570 0.019 0.000 2.133 26 I HA -0.261 3.909 4.170 0.000 0.000 0.238 26 I C 2.698 178.774 176.117 -0.067 0.000 1.074 26 I CA 1.170 62.464 61.300 -0.009 0.000 1.342 26 I CB -0.533 37.496 38.000 0.048 0.000 1.053 26 I HN 0.258 nan 8.210 nan 0.000 0.404 27 Q N 0.553 120.323 119.800 -0.050 0.000 2.133 27 Q HA -0.283 4.057 4.340 0.000 0.000 0.208 27 Q C 2.189 178.158 176.000 -0.051 0.000 0.991 27 Q CA 1.712 57.473 55.803 -0.071 0.000 0.867 27 Q CB -0.593 28.137 28.738 -0.013 0.000 0.911 27 Q HN 0.467 nan 8.270 nan 0.000 0.417 28 R N 0.233 120.720 120.500 -0.021 0.000 2.148 28 R HA -0.208 4.132 4.340 0.000 0.000 0.230 28 R C 2.262 178.559 176.300 -0.004 0.000 1.120 28 R CA 1.930 58.022 56.100 -0.012 0.000 0.902 28 R CB -0.485 29.814 30.300 -0.002 0.000 0.839 28 R HN 0.267 nan 8.270 nan 0.000 0.431 29 A N 0.999 123.834 122.820 0.025 0.000 1.917 29 A HA -0.195 4.125 4.320 0.000 0.000 0.219 29 A C 2.307 179.975 177.584 0.141 0.000 1.182 29 A CA 1.790 53.893 52.037 0.109 0.000 0.633 29 A CB -0.808 18.277 19.000 0.141 0.000 0.819 29 A HN 0.441 nan 8.150 nan 0.000 0.448 30 L N -0.866 120.368 121.223 0.017 0.000 2.051 30 L HA -0.291 4.049 4.340 0.000 0.000 0.214 30 L C 2.668 179.548 176.870 0.016 0.000 1.076 30 L CA 2.041 56.866 54.840 -0.025 0.000 0.758 30 L CB -0.715 41.249 42.059 -0.157 0.000 0.890 30 L HN 0.532 nan 8.230 nan 0.000 0.433 31 E N 0.269 120.463 120.200 -0.009 0.000 2.028 31 E HA -0.174 4.176 4.350 0.000 0.000 0.190 31 E C 1.753 178.329 176.600 -0.040 0.000 0.984 31 E CA 1.278 57.666 56.400 -0.021 0.000 0.800 31 E CB -0.257 29.423 29.700 -0.032 0.000 0.758 31 E HN 0.623 nan 8.360 nan 0.000 0.448 32 N N -0.443 118.209 118.700 -0.080 0.000 2.493 32 N HA -0.200 4.540 4.740 0.000 0.000 0.191 32 N C 0.940 176.174 175.510 -0.460 0.000 1.041 32 N CA 0.914 53.820 53.050 -0.241 0.000 0.904 32 N CB -0.037 38.281 38.487 -0.282 0.000 0.948 32 N HN 0.236 nan 8.380 nan 0.000 0.446 33 Y N -1.649 118.626 120.300 -0.042 0.000 2.589 33 Y HA 0.306 4.856 4.550 0.000 0.000 0.271 33 Y C 1.632 177.513 175.900 -0.030 0.000 1.107 33 Y CA 0.137 58.214 58.100 -0.039 0.000 1.273 33 Y CB 1.377 39.806 38.460 -0.052 0.000 1.266 33 Y HN 0.032 nan 8.280 nan 0.000 0.504 34 G N 0.151 109.004 108.800 0.089 0.000 2.161 34 G HA2 0.091 4.051 3.960 0.000 0.000 0.140 34 G HA3 0.091 4.051 3.960 0.000 0.000 0.140 34 G C -0.108 174.820 174.900 0.045 0.000 1.040 34 G CA -0.380 44.752 45.100 0.053 0.000 0.735 34 G HN 0.441 nan 8.290 nan 0.000 0.496 35 A N 0.028 122.867 122.820 0.030 0.000 2.287 35 A HA 0.878 5.198 4.320 0.000 0.000 0.273 35 A C 0.734 178.311 177.584 -0.012 0.000 1.091 35 A CA -0.004 52.033 52.037 0.001 0.000 0.817 35 A CB 0.667 19.638 19.000 -0.048 0.000 1.069 35 A HN 0.649 nan 8.150 nan 0.000 0.492 36 R N 1.486 121.976 120.500 -0.018 0.000 2.754 36 R HA 0.328 4.668 4.340 0.000 0.000 0.255 36 R C -1.359 174.929 176.300 -0.021 0.000 1.723 36 R CA -0.323 55.768 56.100 -0.015 0.000 1.596 36 R CB 0.544 30.842 30.300 -0.004 0.000 1.424 36 R HN 0.598 nan 8.270 nan 0.000 0.662 37 V N 3.037 122.929 119.914 -0.036 0.000 2.800 37 V HA -0.183 3.937 4.120 0.000 0.000 0.299 37 V C 1.211 177.307 176.094 0.003 0.000 1.151 37 V CA 1.228 63.517 62.300 -0.019 0.000 1.297 37 V CB 0.380 32.209 31.823 0.009 0.000 0.835 37 V HN 0.743 nan 8.190 nan 0.000 0.484 38 E N 3.456 123.652 120.200 -0.006 0.000 2.389 38 E HA 0.148 4.498 4.350 0.000 0.000 0.199 38 E C 0.336 176.956 176.600 0.032 0.000 0.978 38 E CA 0.292 56.697 56.400 0.008 0.000 0.912 38 E CB 0.509 30.207 29.700 -0.003 0.000 0.907 38 E HN 0.901 nan 8.360 nan 0.000 0.494 39 K N -0.933 119.483 120.400 0.027 0.000 2.636 39 K HA 0.390 4.710 4.320 0.000 0.000 0.268 39 K C -1.535 175.114 176.600 0.082 0.000 0.958 39 K CA -0.620 55.719 56.287 0.086 0.000 0.875 39 K CB 1.540 34.133 32.500 0.155 0.000 1.382 39 K HN -0.099 nan 8.250 nan 0.000 0.405 40 V N 0.871 120.876 119.914 0.151 0.000 3.019 40 V HA 0.562 4.682 4.120 0.000 0.000 0.317 40 V C -1.192 175.045 176.094 0.238 0.000 1.094 40 V CA -0.320 62.056 62.300 0.127 0.000 1.000 40 V CB 1.955 33.821 31.823 0.072 0.000 1.060 40 V HN 0.929 nan 8.190 nan 0.000 0.443 41 E N 2.683 123.011 120.200 0.213 0.000 3.191 41 E HA 0.144 4.494 4.350 0.000 0.000 0.303 41 E C -0.983 175.619 176.600 0.003 0.000 1.197 41 E CA -0.044 56.429 56.400 0.121 0.000 0.901 41 E CB 1.015 30.766 29.700 0.085 0.000 1.446 41 E HN 0.759 nan 8.360 nan 0.000 0.385 42 E N 3.643 123.817 120.200 -0.043 0.000 1.858 42 E HA -0.006 4.344 4.350 0.000 0.000 0.278 42 E C 0.924 177.430 176.600 -0.156 0.000 1.172 42 E CA -0.116 56.216 56.400 -0.113 0.000 1.127 42 E CB 0.115 29.784 29.700 -0.052 0.000 1.084 42 E HN 0.400 nan 8.360 nan 0.000 0.455 43 L N 2.678 123.807 121.223 -0.157 0.000 2.642 43 L HA -0.076 4.264 4.340 0.000 0.000 0.236 43 L C 1.417 178.162 176.870 -0.208 0.000 1.169 43 L CA 1.745 56.490 54.840 -0.159 0.000 0.851 43 L CB -1.887 40.078 42.059 -0.156 0.000 0.968 43 L HN 0.858 nan 8.230 nan 0.000 0.453 44 G N 0.296 108.842 108.800 -0.424 0.000 2.557 44 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 44 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 44 G C -0.113 174.536 174.900 -0.417 0.000 1.162 44 G CA 0.367 45.115 45.100 -0.585 0.000 0.964 44 G HN 0.325 nan 8.290 nan 0.000 0.541 45 L N -1.692 119.528 121.223 -0.005 0.000 2.376 45 L HA 1.032 5.372 4.340 0.000 0.000 0.258 45 L C -0.199 176.714 176.870 0.070 0.000 1.013 45 L CA -0.905 54.024 54.840 0.148 0.000 0.822 45 L CB 2.058 44.277 42.059 0.266 0.000 1.388 45 L HN 1.127 nan 8.230 nan 0.000 0.413 46 R N 0.079 120.636 120.500 0.096 0.000 2.734 46 R HA 0.583 4.923 4.340 0.000 0.000 0.271 46 R C -1.164 175.155 176.300 0.032 0.000 1.021 46 R CA -0.952 55.142 56.100 -0.010 0.000 0.893 46 R CB 1.653 31.847 30.300 -0.178 0.000 1.244 46 R HN 0.799 nan 8.270 nan 0.000 0.464 47 R N 3.210 123.705 120.500 -0.009 0.000 2.291 47 R HA 0.217 4.557 4.340 0.000 0.000 0.333 47 R C -0.005 176.288 176.300 -0.012 0.000 1.082 47 R CA -0.200 55.900 56.100 0.000 0.000 0.948 47 R CB -0.781 29.514 30.300 -0.008 0.000 1.009 47 R HN 0.427 nan 8.270 nan 0.000 0.460 48 L N 1.795 123.016 121.223 -0.003 0.000 2.506 48 L HA -0.007 4.333 4.340 0.000 0.000 0.281 48 L C 1.636 178.471 176.870 -0.059 0.000 1.228 48 L CA 0.051 54.856 54.840 -0.059 0.000 0.850 48 L CB 0.374 42.346 42.059 -0.143 0.000 1.110 48 L HN 0.668 nan 8.230 nan 0.000 0.496 49 A N 3.383 126.177 122.820 -0.044 0.000 2.121 49 A HA -0.035 4.285 4.320 0.000 0.000 0.218 49 A C 0.277 177.985 177.584 0.206 0.000 1.154 49 A CA 1.108 53.204 52.037 0.098 0.000 0.679 49 A CB -0.387 18.732 19.000 0.197 0.000 0.795 49 A HN 0.736 nan 8.150 nan 0.000 0.458 50 Y N -4.250 116.075 120.300 0.040 0.000 2.624 50 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 50 Y C -3.308 172.616 175.900 0.040 0.000 1.155 50 Y CA -3.467 54.653 58.100 0.034 0.000 1.046 50 Y CB 0.478 38.956 38.460 0.029 0.000 1.316 50 Y HN -0.138 nan 8.280 nan 0.000 0.457 51 P HA 0.249 nan 4.420 nan 0.000 0.271 51 P C -0.665 176.654 177.300 0.033 0.000 1.233 51 P CA 0.618 63.739 63.100 0.035 0.000 0.764 51 P CB 1.012 32.756 31.700 0.073 0.000 0.825 52 I N 2.803 123.330 120.570 -0.072 0.000 2.355 52 I HA 0.352 4.522 4.170 0.000 0.000 0.288 52 I C 0.840 176.949 176.117 -0.013 0.000 0.999 52 I CA -0.647 60.629 61.300 -0.040 0.000 1.163 52 I CB 1.333 39.255 38.000 -0.131 0.000 1.316 52 I HN 0.495 nan 8.210 nan 0.000 0.454 53 A N 5.541 128.372 122.820 0.018 0.000 2.952 53 A HA -0.232 4.088 4.320 0.000 0.000 0.252 53 A C 1.152 178.743 177.584 0.012 0.000 1.323 53 A CA 1.214 53.258 52.037 0.011 0.000 0.957 53 A CB -1.263 17.734 19.000 -0.005 0.000 1.130 53 A HN 0.792 nan 8.150 nan 0.000 0.799 54 K N -2.046 118.366 120.400 0.020 0.000 3.533 54 K HA -0.131 4.189 4.320 0.000 0.000 0.289 54 K C -0.500 176.108 176.600 0.013 0.000 1.317 54 K CA 1.479 57.778 56.287 0.020 0.000 0.967 54 K CB -2.128 30.382 32.500 0.016 0.000 1.323 54 K HN 0.853 nan 8.250 nan 0.000 0.477 55 D N 1.043 121.445 120.400 0.004 0.000 2.217 55 D HA 0.251 4.891 4.640 0.000 0.000 0.248 55 D C -1.508 174.789 176.300 -0.004 0.000 1.008 55 D CA -1.283 52.718 54.000 0.002 0.000 0.914 55 D CB 1.588 42.388 40.800 -0.001 0.000 1.182 55 D HN -0.102 nan 8.370 nan 0.000 0.451 56 P HA 0.102 nan 4.420 nan 0.000 0.267 56 P C -0.205 177.099 177.300 0.007 0.000 1.289 56 P CA 0.318 63.419 63.100 0.002 0.000 0.866 56 P CB 1.333 33.040 31.700 0.012 0.000 1.309 57 Q N -0.838 118.974 119.800 0.021 0.000 2.544 57 Q HA 0.698 5.038 4.340 0.000 0.000 0.291 57 Q C -0.649 175.398 176.000 0.079 0.000 1.068 57 Q CA -0.920 54.919 55.803 0.060 0.000 0.785 57 Q CB 2.657 31.436 28.738 0.068 0.000 1.481 57 Q HN -0.023 nan 8.270 nan 0.000 0.430 58 G N 0.145 109.046 108.800 0.169 0.000 2.733 58 G HA2 0.399 4.359 3.960 0.000 0.000 0.297 58 G HA3 0.399 4.359 3.960 0.000 0.000 0.297 58 G C -2.352 172.696 174.900 0.247 0.000 1.422 58 G CA -0.381 44.792 45.100 0.122 0.000 0.942 58 G HN 0.438 nan 8.290 nan 0.000 0.510 59 Y N 1.925 122.216 120.300 -0.016 0.000 2.535 59 Y HA 0.597 5.147 4.550 0.000 0.000 0.349 59 Y C -0.713 175.178 175.900 -0.015 0.000 0.992 59 Y CA -1.282 56.847 58.100 0.048 0.000 1.248 59 Y CB 0.170 38.636 38.460 0.008 0.000 1.124 59 Y HN 0.289 nan 8.280 nan 0.000 0.520 60 F N 6.314 126.126 119.950 -0.228 0.000 2.420 60 F HA 0.371 4.898 4.527 0.000 0.000 0.352 60 F C -0.005 175.648 175.800 -0.244 0.000 1.108 60 F CA -0.225 57.671 58.000 -0.172 0.000 1.162 60 F CB 0.473 39.394 39.000 -0.131 0.000 1.118 60 F HN 0.332 nan 8.300 nan 0.000 0.510 61 L N 1.384 122.608 121.223 0.002 0.000 2.693 61 L HA 0.628 4.968 4.340 0.000 0.000 0.253 61 L C -1.347 175.542 176.870 0.032 0.000 1.155 61 L CA -0.977 53.819 54.840 -0.074 0.000 1.026 61 L CB 1.763 43.771 42.059 -0.085 0.000 1.817 61 L HN 0.709 nan 8.230 nan 0.000 0.556 62 W N -0.432 120.536 121.300 -0.553 0.000 3.536 62 W HA 0.397 5.057 4.660 0.000 0.000 0.301 62 W C -2.350 173.749 176.519 -0.699 0.000 1.092 62 W CA -0.875 56.224 57.345 -0.411 0.000 1.070 62 W CB 0.352 29.707 29.460 -0.173 0.000 1.335 62 W HN 0.213 nan 8.180 nan 0.000 0.565 63 Y N 2.674 122.430 120.300 -0.908 0.000 2.552 63 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 63 Y C -0.042 175.111 175.900 -1.245 0.000 1.094 63 Y CA -1.133 56.469 58.100 -0.830 0.000 1.028 63 Y CB 2.304 40.548 38.460 -0.360 0.000 1.321 63 Y HN 0.431 nan 8.280 nan 0.000 0.456 64 Q N 2.879 122.223 119.800 -0.760 0.000 2.647 64 Q HA 0.418 4.758 4.340 0.000 0.000 0.400 64 Q C -0.670 175.221 176.000 -0.182 0.000 0.959 64 Q CA -0.468 55.038 55.803 -0.495 0.000 1.079 64 Q CB 0.627 29.170 28.738 -0.325 0.000 1.351 64 Q HN 0.686 nan 8.270 nan 0.000 0.411 65 V N -1.483 118.356 119.914 -0.124 0.000 3.503 65 V HA 0.380 4.500 4.120 0.000 0.000 0.300 65 V C -0.282 175.811 176.094 -0.002 0.000 1.099 65 V CA -0.327 61.943 62.300 -0.050 0.000 1.117 65 V CB 1.497 33.287 31.823 -0.055 0.000 1.122 65 V HN 0.557 nan 8.190 nan 0.000 0.476 66 E N 2.120 122.328 120.200 0.013 0.000 2.272 66 E HA 0.726 5.076 4.350 0.000 0.000 0.269 66 E C -0.837 175.806 176.600 0.072 0.000 0.877 66 E CA -0.913 55.499 56.400 0.020 0.000 0.755 66 E CB 1.907 31.599 29.700 -0.012 0.000 1.192 66 E HN 0.967 nan 8.360 nan 0.000 0.422 67 M N 1.390 121.072 119.600 0.136 0.000 3.084 67 M HA 0.545 5.025 4.480 0.000 0.000 0.273 67 M C -2.885 173.524 176.300 0.181 0.000 1.242 67 M CA -1.920 53.471 55.300 0.151 0.000 0.819 67 M CB 2.396 35.089 32.600 0.155 0.000 1.625 67 M HN 0.068 nan 8.290 nan 0.000 0.493 68 P HA 0.224 nan 4.420 nan 0.000 0.284 68 P C -0.656 176.727 177.300 0.139 0.000 1.343 68 P CA 0.070 63.240 63.100 0.116 0.000 0.826 68 P CB 0.944 32.689 31.700 0.075 0.000 0.956 69 E N 3.005 123.323 120.200 0.196 0.000 2.113 69 E HA -0.313 4.037 4.350 0.000 0.000 0.210 69 E C 1.480 178.114 176.600 0.057 0.000 1.040 69 E CA 2.240 58.752 56.400 0.186 0.000 0.847 69 E CB -1.064 28.753 29.700 0.196 0.000 0.755 69 E HN 0.565 nan 8.360 nan 0.000 0.459 70 D N 0.218 120.650 120.400 0.055 0.000 2.369 70 D HA -0.252 4.388 4.640 0.000 0.000 0.213 70 D C 1.433 177.745 176.300 0.019 0.000 0.982 70 D CA 1.092 55.111 54.000 0.031 0.000 0.931 70 D CB -0.067 40.755 40.800 0.037 0.000 0.889 70 D HN 0.173 nan 8.370 nan 0.000 0.487 71 R N 0.162 120.672 120.500 0.016 0.000 2.167 71 R HA 0.132 4.472 4.340 0.000 0.000 0.201 71 R C 2.666 178.890 176.300 -0.127 0.000 1.024 71 R CA 0.262 56.368 56.100 0.011 0.000 1.053 71 R CB -0.779 29.592 30.300 0.118 0.000 0.987 71 R HN 0.116 nan 8.270 nan 0.000 0.493 72 V N 3.193 122.995 119.914 -0.186 0.000 2.255 72 V HA -0.447 3.673 4.120 0.000 0.000 0.258 72 V C 2.091 178.010 176.094 -0.291 0.000 1.069 72 V CA 2.490 64.588 62.300 -0.338 0.000 1.082 72 V CB -0.787 30.726 31.823 -0.516 0.000 0.707 72 V HN 0.356 nan 8.190 nan 0.000 0.466 73 N N -0.446 118.127 118.700 -0.212 0.000 2.036 73 N HA -0.217 4.523 4.740 0.000 0.000 0.195 73 N C 1.778 177.173 175.510 -0.191 0.000 1.037 73 N CA 1.884 54.833 53.050 -0.168 0.000 0.855 73 N CB -0.689 37.734 38.487 -0.105 0.000 1.033 73 N HN 0.633 nan 8.380 nan 0.000 0.423 74 D N 1.343 121.632 120.400 -0.184 0.000 2.123 74 D HA -0.143 4.497 4.640 0.000 0.000 0.196 74 D C 2.131 178.138 176.300 -0.488 0.000 0.992 74 D CA 0.491 54.371 54.000 -0.201 0.000 0.833 74 D CB 0.003 40.765 40.800 -0.063 0.000 0.954 74 D HN 0.213 nan 8.370 nan 0.000 0.455 75 L N 0.430 121.202 121.223 -0.752 0.000 1.961 75 L HA -0.169 4.171 4.340 0.000 0.000 0.210 75 L C 2.567 179.105 176.870 -0.553 0.000 1.072 75 L CA 1.820 55.975 54.840 -1.141 0.000 0.749 75 L CB -0.557 41.033 42.059 -0.781 0.000 0.889 75 L HN -0.001 nan 8.230 nan 0.000 0.432 76 A N 0.405 123.013 122.820 -0.354 0.000 1.896 76 A HA -0.337 3.983 4.320 0.000 0.000 0.220 76 A C 2.428 179.911 177.584 -0.168 0.000 1.206 76 A CA 2.307 54.215 52.037 -0.216 0.000 0.647 76 A CB -1.024 17.872 19.000 -0.173 0.000 0.828 76 A HN 0.598 nan 8.150 nan 0.000 0.455 77 R N 0.210 120.611 120.500 -0.166 0.000 2.139 77 R HA -0.232 4.108 4.340 0.000 0.000 0.243 77 R C 1.928 178.175 176.300 -0.089 0.000 1.145 77 R CA 2.394 58.429 56.100 -0.107 0.000 0.976 77 R CB -0.508 29.737 30.300 -0.091 0.000 0.866 77 R HN 0.645 nan 8.270 nan 0.000 0.449 78 E N 0.707 120.830 120.200 -0.128 0.000 2.028 78 E HA -0.125 4.225 4.350 0.000 0.000 0.191 78 E C 2.266 178.842 176.600 -0.040 0.000 0.988 78 E CA 1.610 57.976 56.400 -0.057 0.000 0.799 78 E CB -0.454 29.225 29.700 -0.036 0.000 0.755 78 E HN 0.427 nan 8.360 nan 0.000 0.447 79 L N 0.193 121.374 121.223 -0.070 0.000 2.137 79 L HA -0.232 4.108 4.340 0.000 0.000 0.213 79 L C 2.635 179.490 176.870 -0.025 0.000 1.085 79 L CA 1.749 56.564 54.840 -0.040 0.000 0.760 79 L CB -0.576 41.450 42.059 -0.054 0.000 0.893 79 L HN 0.143 nan 8.230 nan 0.000 0.434 80 R N -0.029 120.450 120.500 -0.034 0.000 2.189 80 R HA -0.062 4.278 4.340 0.000 0.000 0.223 80 R C 2.242 178.533 176.300 -0.014 0.000 1.092 80 R CA 0.850 56.936 56.100 -0.024 0.000 0.989 80 R CB -0.323 29.960 30.300 -0.028 0.000 0.876 80 R HN 0.373 nan 8.270 nan 0.000 0.457 81 I N 1.080 121.643 120.570 -0.012 0.000 2.145 81 I HA -0.288 3.882 4.170 0.000 0.000 0.244 81 I C 0.971 177.087 176.117 -0.002 0.000 1.075 81 I CA 1.168 62.466 61.300 -0.004 0.000 1.332 81 I CB -0.351 37.651 38.000 0.003 0.000 1.033 81 I HN 0.108 nan 8.210 nan 0.000 0.410 82 R N 1.709 122.209 120.500 -0.000 0.000 2.678 82 R HA -0.103 4.237 4.340 0.000 0.000 0.264 82 R C 0.529 176.827 176.300 -0.003 0.000 0.995 82 R CA 0.526 56.626 56.100 0.000 0.000 1.098 82 R CB 0.027 30.329 30.300 0.003 0.000 0.949 82 R HN 0.268 nan 8.270 nan 0.000 0.422 83 D N 0.601 120.999 120.400 -0.004 0.000 2.213 83 D HA -0.045 4.595 4.640 0.000 0.000 0.205 83 D C 1.014 177.309 176.300 -0.008 0.000 0.961 83 D CA 0.814 54.811 54.000 -0.006 0.000 0.853 83 D CB 0.130 40.927 40.800 -0.005 0.000 0.967 83 D HN 0.427 nan 8.370 nan 0.000 0.496 84 N N 0.207 118.901 118.700 -0.009 0.000 2.515 84 N HA -0.017 4.723 4.740 0.000 0.000 0.185 84 N C -0.357 175.146 175.510 -0.012 0.000 1.109 84 N CA 0.198 53.240 53.050 -0.013 0.000 0.903 84 N CB 0.812 39.290 38.487 -0.015 0.000 0.969 84 N HN 0.054 nan 8.380 nan 0.000 0.450 85 V N 3.130 123.038 119.914 -0.009 0.000 2.353 85 V HA 0.167 4.287 4.120 0.000 0.000 0.264 85 V C 1.330 177.410 176.094 -0.022 0.000 1.049 85 V CA -0.292 62.001 62.300 -0.012 0.000 0.896 85 V CB 0.952 32.773 31.823 -0.004 0.000 1.025 85 V HN 0.229 nan 8.190 nan 0.000 0.475 86 R N 3.753 124.230 120.500 -0.039 0.000 2.308 86 R HA 0.382 4.722 4.340 0.000 0.000 0.202 86 R C 0.298 176.573 176.300 -0.041 0.000 0.898 86 R CA -0.218 55.859 56.100 -0.038 0.000 1.046 86 R CB 0.705 30.978 30.300 -0.046 0.000 1.026 86 R HN 0.401 nan 8.270 nan 0.000 0.512 87 R N 0.979 121.445 120.500 -0.057 0.000 2.535 87 R HA 0.389 4.729 4.340 0.000 0.000 0.274 87 R C -1.723 174.559 176.300 -0.030 0.000 1.090 87 R CA -0.617 55.456 56.100 -0.044 0.000 0.930 87 R CB 2.952 33.208 30.300 -0.074 0.000 1.223 87 R HN -0.129 nan 8.270 nan 0.000 0.441 88 V N 4.187 124.095 119.914 -0.010 0.000 2.447 88 V HA 0.431 4.551 4.120 0.000 0.000 0.292 88 V C -0.635 175.464 176.094 0.009 0.000 1.021 88 V CA -0.678 61.621 62.300 -0.002 0.000 0.850 88 V CB 1.726 33.536 31.823 -0.022 0.000 1.005 88 V HN 0.738 nan 8.190 nan 0.000 0.426 89 M N 7.444 127.065 119.600 0.036 0.000 2.035 89 M HA 0.654 5.134 4.480 0.000 0.000 0.286 89 M C -1.683 174.654 176.300 0.062 0.000 0.907 89 M CA -0.032 55.300 55.300 0.052 0.000 0.935 89 M CB 1.467 34.119 32.600 0.086 0.000 1.557 89 M HN 0.303 nan 8.290 nan 0.000 0.426 90 V N 4.897 124.824 119.914 0.021 0.000 2.472 90 V HA 0.786 4.906 4.120 0.000 0.000 0.290 90 V C -0.547 175.579 176.094 0.053 0.000 1.037 90 V CA -0.683 61.625 62.300 0.014 0.000 0.908 90 V CB 1.740 33.506 31.823 -0.095 0.000 0.985 90 V HN 0.654 nan 8.190 nan 0.000 0.454 91 V N 4.058 124.047 119.914 0.125 0.000 2.686 91 V HA 0.351 4.471 4.120 0.000 0.000 0.306 91 V C -0.081 176.169 176.094 0.260 0.000 1.065 91 V CA -1.242 61.157 62.300 0.164 0.000 0.894 91 V CB 2.171 34.084 31.823 0.150 0.000 1.004 91 V HN 0.821 nan 8.190 nan 0.000 0.424 92 K N 2.511 123.082 120.400 0.286 0.000 2.453 92 K HA 0.174 4.494 4.320 0.000 0.000 0.280 92 K C 0.426 177.089 176.600 0.104 0.000 1.045 92 K CA 0.049 56.474 56.287 0.232 0.000 1.059 92 K CB 0.345 32.931 32.500 0.144 0.000 0.901 92 K HN 0.711 nan 8.250 nan 0.000 0.475 93 S N 2.900 118.627 115.700 0.044 0.000 2.558 93 S HA -0.023 4.447 4.470 0.000 0.000 0.288 93 S C 0.143 174.768 174.600 0.040 0.000 1.318 93 S CA -0.078 58.157 58.200 0.059 0.000 1.056 93 S CB 0.573 63.789 63.200 0.028 0.000 0.853 93 S HN 0.437 nan 8.310 nan 0.000 0.505 94 Q N 0.488 120.330 119.800 0.070 0.000 2.528 94 Q HA 0.353 4.693 4.340 0.000 0.000 0.289 94 Q C -1.022 175.020 176.000 0.070 0.000 1.091 94 Q CA -1.001 54.838 55.803 0.060 0.000 0.797 94 Q CB 1.200 29.977 28.738 0.066 0.000 1.466 94 Q HN 0.465 nan 8.270 nan 0.000 0.436 95 E N 3.169 123.411 120.200 0.070 0.000 2.290 95 E HA 0.154 4.504 4.350 0.000 0.000 0.277 95 E C -2.139 174.522 176.600 0.102 0.000 1.035 95 E CA -1.587 54.858 56.400 0.075 0.000 0.873 95 E CB 0.386 30.128 29.700 0.070 0.000 1.029 95 E HN 0.312 nan 8.360 nan 0.000 0.419 96 P HA -0.040 nan 4.420 nan 0.000 0.261 96 P C -0.461 176.909 177.300 0.118 0.000 1.203 96 P CA 0.061 63.216 63.100 0.092 0.000 0.767 96 P CB -0.126 31.603 31.700 0.048 0.000 0.785 97 F N 5.040 124.995 119.950 0.009 0.000 2.413 97 F HA 0.208 4.735 4.527 0.000 0.000 0.359 97 F C 0.392 176.193 175.800 0.002 0.000 1.122 97 F CA -0.581 57.422 58.000 0.006 0.000 1.160 97 F CB 0.219 39.224 39.000 0.007 0.000 1.146 97 F HN 0.193 nan 8.300 nan 0.000 0.514 98 L N 5.143 126.149 121.223 -0.362 0.000 2.475 98 L HA 0.695 5.035 4.340 0.000 0.000 0.212 98 L C 0.143 176.804 176.870 -0.348 0.000 1.204 98 L CA -0.525 54.158 54.840 -0.263 0.000 0.843 98 L CB 0.218 42.147 42.059 -0.216 0.000 1.360 98 L HN 0.748 nan 8.230 nan 0.000 0.527 99 A N -0.173 122.537 122.820 -0.184 0.000 2.586 99 A HA 0.331 4.651 4.320 0.000 0.000 0.298 99 A C -0.337 177.210 177.584 -0.060 0.000 1.013 99 A CA -0.314 51.655 52.037 -0.113 0.000 0.707 99 A CB 0.457 19.461 19.000 0.007 0.000 1.276 99 A HN 0.721 nan 8.150 nan 0.000 0.414 100 N N -1.420 117.254 118.700 -0.043 0.000 2.714 100 N HA 0.019 4.759 4.740 0.000 0.000 0.252 100 N C -0.173 175.314 175.510 -0.039 0.000 1.014 100 N CA 2.083 55.115 53.050 -0.029 0.000 0.735 100 N CB -0.780 37.699 38.487 -0.013 0.000 0.924 100 N HN 2.071 nan 8.380 nan 0.000 0.540 101 A N 0.000 122.787 122.820 -0.054 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 -0.054 0.000 0.836 101 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486