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 1hnz_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N -0.036 120.427 120.500 -0.062 0.000 2.774 2 R HA 0.633 4.973 4.340 0.000 0.000 0.272 2 R C -1.306 174.713 176.300 -0.467 0.000 1.000 2 R CA -1.081 54.854 56.100 -0.275 0.000 0.906 2 R CB 2.805 32.876 30.300 -0.382 0.000 1.227 2 R HN 0.533 nan 8.270 nan 0.000 0.468 3 R N 1.813 122.014 120.500 -0.498 0.000 2.221 3 R HA 0.332 4.672 4.340 0.000 0.000 0.327 3 R C -1.137 174.831 176.300 -0.552 0.000 1.033 3 R CA -0.043 55.831 56.100 -0.376 0.000 0.887 3 R CB 0.531 30.722 30.300 -0.181 0.000 1.057 3 R HN 0.471 nan 8.270 nan 0.000 0.455 4 Y N 0.824 121.103 120.300 -0.035 0.000 2.693 4 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 4 Y C -0.234 175.599 175.900 -0.111 0.000 1.092 4 Y CA -0.973 57.097 58.100 -0.051 0.000 1.131 4 Y CB 1.751 40.180 38.460 -0.052 0.000 1.318 4 Y HN 0.406 nan 8.280 nan 0.000 0.510 5 E N 0.737 120.976 120.200 0.065 0.000 2.244 5 E HA 0.486 4.836 4.350 0.000 0.000 0.260 5 E C -1.733 174.769 176.600 -0.164 0.000 0.884 5 E CA -0.599 55.693 56.400 -0.181 0.000 0.777 5 E CB 2.340 32.007 29.700 -0.054 0.000 1.197 5 E HN 0.253 nan 8.360 nan 0.000 0.416 6 V N 4.191 123.941 119.914 -0.272 0.000 2.333 6 V HA 0.222 4.342 4.120 0.000 0.000 0.274 6 V C -0.035 175.932 176.094 -0.212 0.000 1.028 6 V CA -0.794 61.407 62.300 -0.165 0.000 0.851 6 V CB 0.897 32.679 31.823 -0.069 0.000 1.000 6 V HN 0.588 nan 8.190 nan 0.000 0.456 7 N N 5.760 124.412 118.700 -0.080 0.000 2.438 7 N HA 0.604 5.345 4.740 0.000 0.000 0.282 7 N C -0.912 174.573 175.510 -0.042 0.000 1.037 7 N CA -0.274 52.780 53.050 0.006 0.000 0.942 7 N CB 2.432 40.995 38.487 0.126 0.000 1.136 7 N HN 0.515 nan 8.380 nan 0.000 0.481 8 I N 1.968 122.490 120.570 -0.081 0.000 2.534 8 I HA 0.293 4.463 4.170 0.000 0.000 0.288 8 I C -0.732 175.287 176.117 -0.164 0.000 1.077 8 I CA -0.908 60.327 61.300 -0.108 0.000 1.051 8 I CB 2.241 40.177 38.000 -0.106 0.000 1.234 8 I HN -0.004 nan 8.210 nan 0.000 0.425 9 V N 6.777 126.551 119.914 -0.233 0.000 2.487 9 V HA 0.543 4.663 4.120 0.000 0.000 0.298 9 V C -0.290 175.671 176.094 -0.222 0.000 1.028 9 V CA -0.556 61.495 62.300 -0.415 0.000 0.860 9 V CB 1.597 32.987 31.823 -0.722 0.000 0.991 9 V HN 0.517 nan 8.190 nan 0.000 0.427 10 L N 1.608 122.757 121.223 -0.123 0.000 2.257 10 L HA 0.699 5.039 4.340 0.000 0.000 0.257 10 L C 0.174 177.033 176.870 -0.019 0.000 1.033 10 L CA -1.069 53.744 54.840 -0.044 0.000 0.835 10 L CB 0.737 42.802 42.059 0.009 0.000 1.398 10 L HN 0.305 nan 8.230 nan 0.000 0.429 11 N N 2.471 121.155 118.700 -0.027 0.000 2.236 11 N HA -0.024 4.716 4.740 0.000 0.000 0.274 11 N C -1.654 173.846 175.510 -0.017 0.000 1.339 11 N CA -0.443 52.591 53.050 -0.026 0.000 0.845 11 N CB 0.722 39.190 38.487 -0.033 0.000 1.091 11 N HN 0.564 nan 8.380 nan 0.000 0.489 12 P HA -0.026 nan 4.420 nan 0.000 0.242 12 P C -0.455 176.836 177.300 -0.015 0.000 1.197 12 P CA 0.656 63.778 63.100 0.038 0.000 0.765 12 P CB 0.348 32.088 31.700 0.067 0.000 0.936 13 N N 0.733 119.414 118.700 -0.033 0.000 3.025 13 N HA 0.231 4.971 4.740 0.000 0.000 0.315 13 N C -0.341 175.133 175.510 -0.060 0.000 1.511 13 N CA -0.042 52.985 53.050 -0.038 0.000 1.097 13 N CB 0.468 38.942 38.487 -0.022 0.000 1.395 13 N HN 0.261 nan 8.380 nan 0.000 0.511 14 L N 1.112 122.273 121.223 -0.102 0.000 2.325 14 L HA 0.318 4.658 4.340 0.000 0.000 0.281 14 L C -0.034 176.769 176.870 -0.112 0.000 1.004 14 L CA -1.167 53.606 54.840 -0.112 0.000 0.823 14 L CB 1.457 43.423 42.059 -0.156 0.000 1.236 14 L HN 0.167 nan 8.230 nan 0.000 0.415 15 D N 1.082 121.438 120.400 -0.073 0.000 2.362 15 D HA -0.002 4.638 4.640 0.000 0.000 0.242 15 D C 0.948 177.210 176.300 -0.064 0.000 1.132 15 D CA -0.541 53.424 54.000 -0.059 0.000 0.907 15 D CB 0.824 41.602 40.800 -0.037 0.000 1.195 15 D HN 0.451 nan 8.370 nan 0.000 0.429 16 Q N 1.486 121.255 119.800 -0.051 0.000 2.274 16 Q HA -0.319 4.021 4.340 0.000 0.000 0.217 16 Q C 1.402 177.381 176.000 -0.034 0.000 1.008 16 Q CA 2.514 58.292 55.803 -0.041 0.000 0.925 16 Q CB -0.614 28.112 28.738 -0.021 0.000 0.957 16 Q HN 0.553 nan 8.270 nan 0.000 0.416 17 S N -0.569 115.114 115.700 -0.030 0.000 2.356 17 S HA -0.077 4.393 4.470 0.000 0.000 0.219 17 S C 1.798 176.383 174.600 -0.026 0.000 1.036 17 S CA 0.937 59.124 58.200 -0.021 0.000 0.965 17 S CB -0.206 62.984 63.200 -0.016 0.000 0.864 17 S HN 0.520 nan 8.310 nan 0.000 0.471 18 Q N 1.090 120.869 119.800 -0.035 0.000 2.030 18 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 18 Q C 2.306 178.278 176.000 -0.046 0.000 0.986 18 Q CA 1.442 57.223 55.803 -0.037 0.000 0.843 18 Q CB -0.466 28.245 28.738 -0.044 0.000 0.904 18 Q HN 0.448 nan 8.270 nan 0.000 0.420 19 L N 0.526 121.701 121.223 -0.080 0.000 1.955 19 L HA -0.210 4.130 4.340 0.000 0.000 0.213 19 L C 2.242 179.085 176.870 -0.045 0.000 1.072 19 L CA 1.742 56.515 54.840 -0.112 0.000 0.755 19 L CB -0.502 41.422 42.059 -0.226 0.000 0.888 19 L HN 0.246 nan 8.230 nan 0.000 0.432 20 A N -0.673 122.130 122.820 -0.029 0.000 2.186 20 A HA -0.199 4.121 4.320 0.000 0.000 0.219 20 A C 2.032 179.626 177.584 0.016 0.000 1.159 20 A CA 1.761 53.804 52.037 0.009 0.000 0.680 20 A CB -0.744 18.261 19.000 0.008 0.000 0.787 20 A HN 0.585 nan 8.150 nan 0.000 0.467 21 L N -0.608 120.618 121.223 0.004 0.000 2.084 21 L HA 0.014 4.354 4.340 0.000 0.000 0.202 21 L C 2.072 178.955 176.870 0.021 0.000 1.074 21 L CA 1.989 56.834 54.840 0.009 0.000 0.757 21 L CB -0.622 41.437 42.059 -0.000 0.000 0.918 21 L HN 0.283 nan 8.230 nan 0.000 0.444 22 E N 0.686 120.898 120.200 0.020 0.000 2.130 22 E HA -0.274 4.076 4.350 0.000 0.000 0.196 22 E C 2.058 178.698 176.600 0.067 0.000 0.998 22 E CA 1.603 58.024 56.400 0.036 0.000 0.806 22 E CB -0.320 29.398 29.700 0.031 0.000 0.738 22 E HN 0.609 nan 8.360 nan 0.000 0.459 23 K N 0.592 121.043 120.400 0.084 0.000 2.209 23 K HA -0.168 4.152 4.320 0.000 0.000 0.204 23 K C 2.111 178.754 176.600 0.072 0.000 1.048 23 K CA 1.165 57.525 56.287 0.121 0.000 0.940 23 K CB -0.037 32.548 32.500 0.142 0.000 0.729 23 K HN -0.005 nan 8.250 nan 0.000 0.451 24 E N 1.990 122.218 120.200 0.046 0.000 2.031 24 E HA -0.164 4.186 4.350 0.000 0.000 0.193 24 E C 1.714 178.328 176.600 0.024 0.000 0.994 24 E CA 1.435 57.850 56.400 0.025 0.000 0.800 24 E CB -0.254 29.456 29.700 0.017 0.000 0.752 24 E HN 0.289 nan 8.360 nan 0.000 0.447 25 I N 0.333 120.922 120.570 0.032 0.000 2.315 25 I HA -0.202 3.968 4.170 0.000 0.000 0.248 25 I C 2.416 178.562 176.117 0.050 0.000 1.117 25 I CA 0.825 62.146 61.300 0.035 0.000 1.404 25 I CB -0.346 37.676 38.000 0.036 0.000 1.071 25 I HN 0.148 nan 8.210 nan 0.000 0.419 26 I N 0.374 120.986 120.570 0.070 0.000 2.090 26 I HA -0.295 3.875 4.170 0.000 0.000 0.236 26 I C 2.762 178.903 176.117 0.040 0.000 1.064 26 I CA 1.332 62.691 61.300 0.098 0.000 1.324 26 I CB -0.571 37.548 38.000 0.197 0.000 1.044 26 I HN 0.281 nan 8.210 nan 0.000 0.399 27 Q N 0.398 120.192 119.800 -0.011 0.000 2.133 27 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 27 Q C 2.243 178.219 176.000 -0.040 0.000 0.991 27 Q CA 1.725 57.478 55.803 -0.083 0.000 0.867 27 Q CB -0.533 28.159 28.738 -0.076 0.000 0.911 27 Q HN 0.475 nan 8.270 nan 0.000 0.417 28 R N -0.149 120.345 120.500 -0.010 0.000 2.064 28 R HA -0.095 4.245 4.340 0.000 0.000 0.228 28 R C 2.261 178.567 176.300 0.010 0.000 1.144 28 R CA 1.282 57.378 56.100 -0.007 0.000 0.932 28 R CB -0.327 29.972 30.300 -0.001 0.000 0.833 28 R HN 0.245 nan 8.270 nan 0.000 0.429 29 A N 1.296 124.144 122.820 0.048 0.000 1.927 29 A HA -0.222 4.098 4.320 0.000 0.000 0.220 29 A C 2.229 179.922 177.584 0.181 0.000 1.185 29 A CA 1.650 53.763 52.037 0.125 0.000 0.639 29 A CB -0.802 18.291 19.000 0.156 0.000 0.820 29 A HN 0.342 nan 8.150 nan 0.000 0.451 30 L N -1.000 120.284 121.223 0.101 0.000 1.956 30 L HA -0.275 4.065 4.340 0.000 0.000 0.216 30 L C 2.722 179.638 176.870 0.077 0.000 1.073 30 L CA 2.103 56.993 54.840 0.083 0.000 0.762 30 L CB -0.770 41.282 42.059 -0.011 0.000 0.889 30 L HN 0.481 nan 8.230 nan 0.000 0.433 31 E N 0.387 120.596 120.200 0.015 0.000 2.048 31 E HA -0.290 4.060 4.350 0.000 0.000 0.202 31 E C 1.825 178.410 176.600 -0.025 0.000 1.021 31 E CA 2.053 58.449 56.400 -0.007 0.000 0.825 31 E CB -0.393 29.290 29.700 -0.028 0.000 0.756 31 E HN 0.580 nan 8.360 nan 0.000 0.454 32 N N -0.888 117.768 118.700 -0.073 0.000 2.493 32 N HA -0.201 4.539 4.740 0.000 0.000 0.191 32 N C 0.863 176.142 175.510 -0.384 0.000 1.041 32 N CA 0.817 53.731 53.050 -0.227 0.000 0.904 32 N CB -0.068 38.241 38.487 -0.296 0.000 0.948 32 N HN 0.264 nan 8.380 nan 0.000 0.446 33 Y N -1.493 118.797 120.300 -0.017 0.000 2.500 33 Y HA 0.291 4.841 4.550 0.000 0.000 0.246 33 Y C 1.520 177.414 175.900 -0.011 0.000 1.146 33 Y CA -0.129 57.961 58.100 -0.016 0.000 1.230 33 Y CB 1.385 39.831 38.460 -0.023 0.000 1.214 33 Y HN 0.042 nan 8.280 nan 0.000 0.526 34 G N 0.417 109.273 108.800 0.093 0.000 2.176 34 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 34 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 34 G C 0.292 175.230 174.900 0.065 0.000 0.986 34 G CA -0.232 44.907 45.100 0.066 0.000 0.643 34 G HN 0.519 nan 8.290 nan 0.000 0.522 35 A N 0.659 123.523 122.820 0.073 0.000 2.515 35 A HA 0.561 4.881 4.320 0.000 0.000 0.263 35 A C 0.794 178.388 177.584 0.016 0.000 1.096 35 A CA 0.830 52.898 52.037 0.050 0.000 0.769 35 A CB 0.055 19.081 19.000 0.043 0.000 1.040 35 A HN 0.755 nan 8.150 nan 0.000 0.505 36 R N 4.072 124.582 120.500 0.017 0.000 2.278 36 R HA 0.405 4.745 4.340 0.000 0.000 0.322 36 R C -1.128 175.165 176.300 -0.013 0.000 1.058 36 R CA -0.491 55.608 56.100 -0.002 0.000 0.991 36 R CB 0.480 30.785 30.300 0.008 0.000 1.140 36 R HN 0.481 nan 8.270 nan 0.000 0.518 37 V N 5.236 125.126 119.914 -0.041 0.000 2.509 37 V HA -0.066 4.054 4.120 0.000 0.000 0.297 37 V C 1.105 177.190 176.094 -0.016 0.000 1.014 37 V CA 0.849 63.119 62.300 -0.051 0.000 1.127 37 V CB 0.822 32.579 31.823 -0.109 0.000 0.925 37 V HN 0.867 nan 8.190 nan 0.000 0.480 38 E N 4.069 124.269 120.200 0.000 0.000 2.452 38 E HA 0.140 4.490 4.350 0.000 0.000 0.197 38 E C 0.388 177.024 176.600 0.060 0.000 1.022 38 E CA 0.179 56.593 56.400 0.025 0.000 0.890 38 E CB 0.385 30.099 29.700 0.025 0.000 0.918 38 E HN 0.872 nan 8.360 nan 0.000 0.496 39 K N -1.709 118.738 120.400 0.078 0.000 3.245 39 K HA 0.254 4.574 4.320 0.000 0.000 0.350 39 K C -1.798 174.945 176.600 0.238 0.000 1.129 39 K CA -0.672 55.704 56.287 0.148 0.000 0.883 39 K CB 0.808 33.418 32.500 0.183 0.000 1.411 39 K HN -0.064 nan 8.250 nan 0.000 0.412 40 V N -0.017 120.080 119.914 0.304 0.000 3.049 40 V HA 0.663 4.783 4.120 0.000 0.000 0.309 40 V C -1.789 174.541 176.094 0.393 0.000 1.148 40 V CA -0.247 62.317 62.300 0.442 0.000 0.990 40 V CB 2.264 34.366 31.823 0.464 0.000 1.039 40 V HN 0.883 nan 8.190 nan 0.000 0.430 41 E N 2.868 123.334 120.200 0.443 0.000 2.272 41 E HA 0.478 4.828 4.350 0.000 0.000 0.269 41 E C -1.416 175.277 176.600 0.155 0.000 0.877 41 E CA -0.483 56.043 56.400 0.210 0.000 0.755 41 E CB 2.501 32.219 29.700 0.030 0.000 1.192 41 E HN 0.751 nan 8.360 nan 0.000 0.422 42 E N 4.381 124.622 120.200 0.068 0.000 2.873 42 E HA 0.119 4.469 4.350 0.000 0.000 0.232 42 E C 0.471 177.027 176.600 -0.073 0.000 1.123 42 E CA -0.129 56.277 56.400 0.009 0.000 0.809 42 E CB 0.385 30.131 29.700 0.077 0.000 1.366 42 E HN 0.429 nan 8.360 nan 0.000 0.400 43 L N 2.086 123.239 121.223 -0.118 0.000 2.275 43 L HA 0.012 4.352 4.340 0.000 0.000 0.215 43 L C 1.496 178.250 176.870 -0.193 0.000 1.119 43 L CA 1.933 56.684 54.840 -0.148 0.000 0.790 43 L CB -1.796 40.146 42.059 -0.195 0.000 0.919 43 L HN 0.808 nan 8.230 nan 0.000 0.443 44 G N 0.279 108.826 108.800 -0.421 0.000 2.543 44 G HA2 -0.328 3.632 3.960 0.000 0.000 0.286 44 G HA3 -0.328 3.632 3.960 0.000 0.000 0.286 44 G C 0.150 174.834 174.900 -0.360 0.000 1.153 44 G CA 0.004 44.603 45.100 -0.835 0.000 0.968 44 G HN 0.189 nan 8.290 nan 0.000 0.544 45 L N 1.448 122.703 121.223 0.054 0.000 2.371 45 L HA 0.668 5.008 4.340 0.000 0.000 0.272 45 L C 0.900 177.829 176.870 0.097 0.000 1.124 45 L CA -0.230 54.717 54.840 0.178 0.000 0.816 45 L CB 1.000 43.178 42.059 0.198 0.000 1.129 45 L HN 0.585 nan 8.230 nan 0.000 0.448 46 R N 2.346 122.937 120.500 0.150 0.000 2.604 46 R HA 0.342 4.682 4.340 0.000 0.000 0.270 46 R C -1.218 175.133 176.300 0.085 0.000 1.052 46 R CA -1.180 54.942 56.100 0.038 0.000 0.902 46 R CB 2.087 32.274 30.300 -0.188 0.000 1.233 46 R HN 0.439 nan 8.270 nan 0.000 0.455 47 R N 3.082 123.596 120.500 0.022 0.000 2.345 47 R HA 0.181 4.521 4.340 0.000 0.000 0.331 47 R C 0.280 176.589 176.300 0.015 0.000 1.067 47 R CA -0.102 56.012 56.100 0.023 0.000 0.962 47 R CB -0.524 29.780 30.300 0.007 0.000 0.987 47 R HN 0.452 nan 8.270 nan 0.000 0.451 48 L N 1.427 122.661 121.223 0.019 0.000 2.483 48 L HA 0.009 4.349 4.340 0.000 0.000 0.275 48 L C 1.710 178.552 176.870 -0.047 0.000 1.220 48 L CA -0.006 54.811 54.840 -0.039 0.000 0.833 48 L CB 0.331 42.298 42.059 -0.154 0.000 1.102 48 L HN 0.602 nan 8.230 nan 0.000 0.490 49 A N 2.577 125.380 122.820 -0.028 0.000 2.067 49 A HA -0.047 4.273 4.320 0.000 0.000 0.219 49 A C 0.301 178.003 177.584 0.198 0.000 1.158 49 A CA 1.208 53.311 52.037 0.109 0.000 0.661 49 A CB -0.350 18.782 19.000 0.218 0.000 0.801 49 A HN 0.722 nan 8.150 nan 0.000 0.452 50 Y N -3.825 116.498 120.300 0.038 0.000 2.609 50 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 50 Y C -3.235 172.684 175.900 0.033 0.000 1.129 50 Y CA -3.643 54.475 58.100 0.030 0.000 1.040 50 Y CB 0.311 38.786 38.460 0.024 0.000 1.310 50 Y HN -0.131 nan 8.280 nan 0.000 0.460 51 P HA 0.229 nan 4.420 nan 0.000 0.266 51 P C -0.675 176.623 177.300 -0.003 0.000 1.195 51 P CA 0.462 63.569 63.100 0.012 0.000 0.768 51 P CB 1.414 33.154 31.700 0.066 0.000 0.838 52 I N 1.731 122.263 120.570 -0.063 0.000 2.439 52 I HA 0.331 4.502 4.170 0.000 0.000 0.283 52 I C 0.206 176.313 176.117 -0.018 0.000 1.023 52 I CA -0.805 60.468 61.300 -0.044 0.000 1.100 52 I CB 1.413 39.337 38.000 -0.127 0.000 1.238 52 I HN 0.541 nan 8.210 nan 0.000 0.445 53 A N 6.197 129.024 122.820 0.012 0.000 2.578 53 A HA -0.214 4.106 4.320 0.000 0.000 0.298 53 A C 1.276 178.863 177.584 0.005 0.000 1.472 53 A CA 1.029 53.070 52.037 0.007 0.000 0.734 53 A CB -1.234 17.762 19.000 -0.008 0.000 1.091 53 A HN 0.875 nan 8.150 nan 0.000 0.426 54 K N -1.369 119.041 120.400 0.017 0.000 3.599 54 K HA -0.252 4.068 4.320 0.000 0.000 0.317 54 K C 0.095 176.701 176.600 0.010 0.000 0.781 54 K CA 1.862 58.159 56.287 0.017 0.000 1.375 54 K CB -1.897 30.610 32.500 0.012 0.000 1.412 54 K HN 1.027 nan 8.250 nan 0.000 0.455 55 D N 2.639 123.039 120.400 -0.001 0.000 2.383 55 D HA 0.065 4.705 4.640 0.000 0.000 0.252 55 D C -1.465 174.827 176.300 -0.014 0.000 1.166 55 D CA -1.238 52.757 54.000 -0.007 0.000 0.879 55 D CB 0.979 41.770 40.800 -0.015 0.000 1.164 55 D HN 0.082 nan 8.370 nan 0.000 0.462 56 P HA 0.053 nan 4.420 nan 0.000 0.256 56 P C -0.593 176.706 177.300 -0.003 0.000 1.384 56 P CA 0.283 63.380 63.100 -0.006 0.000 0.879 56 P CB 0.561 32.267 31.700 0.010 0.000 1.403 57 Q N -1.290 118.512 119.800 0.004 0.000 2.626 57 Q HA 0.753 5.093 4.340 0.000 0.000 0.300 57 Q C -0.597 175.424 176.000 0.036 0.000 0.988 57 Q CA -1.054 54.773 55.803 0.039 0.000 0.761 57 Q CB 1.881 30.652 28.738 0.055 0.000 1.494 57 Q HN -0.035 nan 8.270 nan 0.000 0.439 58 G N -0.143 108.718 108.800 0.103 0.000 2.704 58 G HA2 0.478 4.438 3.960 0.000 0.000 0.293 58 G HA3 0.478 4.438 3.960 0.000 0.000 0.293 58 G C -2.450 172.520 174.900 0.116 0.000 1.421 58 G CA -0.452 44.650 45.100 0.003 0.000 0.870 58 G HN 0.397 nan 8.290 nan 0.000 0.492 59 Y N 1.306 121.532 120.300 -0.123 0.000 2.369 59 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 59 Y C -0.911 174.928 175.900 -0.102 0.000 0.961 59 Y CA -1.291 56.806 58.100 -0.005 0.000 1.186 59 Y CB 0.588 39.039 38.460 -0.015 0.000 1.139 59 Y HN 0.322 nan 8.280 nan 0.000 0.494 60 F N 5.942 125.663 119.950 -0.382 0.000 2.385 60 F HA 0.568 5.095 4.527 0.000 0.000 0.336 60 F C -0.455 175.164 175.800 -0.302 0.000 1.100 60 F CA -0.579 57.267 58.000 -0.258 0.000 1.116 60 F CB 0.881 39.773 39.000 -0.181 0.000 1.166 60 F HN 0.254 nan 8.300 nan 0.000 0.511 61 L N 1.344 122.554 121.223 -0.021 0.000 2.354 61 L HA 0.493 4.833 4.340 0.000 0.000 0.264 61 L C -1.666 175.142 176.870 -0.103 0.000 1.008 61 L CA -0.830 53.923 54.840 -0.145 0.000 0.819 61 L CB 2.683 44.564 42.059 -0.297 0.000 1.339 61 L HN 0.732 nan 8.230 nan 0.000 0.420 62 W N 2.500 123.543 121.300 -0.430 0.000 2.835 62 W HA 0.494 5.154 4.660 0.000 0.000 0.326 62 W C -1.863 174.549 176.519 -0.177 0.000 1.024 62 W CA -0.405 56.782 57.345 -0.264 0.000 1.267 62 W CB 0.948 30.357 29.460 -0.086 0.000 1.267 62 W HN 0.161 nan 8.180 nan 0.000 0.412 63 Y N 3.502 123.561 120.300 -0.403 0.000 2.364 63 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 63 Y C 0.121 175.603 175.900 -0.698 0.000 0.975 63 Y CA -1.549 56.314 58.100 -0.395 0.000 1.089 63 Y CB 1.862 40.218 38.460 -0.173 0.000 1.192 63 Y HN 0.409 nan 8.280 nan 0.000 0.454 64 Q N 3.965 123.489 119.800 -0.460 0.000 2.398 64 Q HA 0.612 4.952 4.340 0.000 0.000 0.251 64 Q C -1.038 174.887 176.000 -0.125 0.000 0.999 64 Q CA -0.618 54.939 55.803 -0.411 0.000 0.874 64 Q CB 0.932 29.470 28.738 -0.332 0.000 1.215 64 Q HN 0.716 nan 8.270 nan 0.000 0.470 65 V N 0.940 120.821 119.914 -0.054 0.000 3.267 65 V HA 0.678 4.798 4.120 0.000 0.000 0.317 65 V C -0.964 175.154 176.094 0.041 0.000 1.131 65 V CA -0.699 61.611 62.300 0.015 0.000 1.031 65 V CB 1.936 33.792 31.823 0.055 0.000 1.159 65 V HN 0.901 nan 8.190 nan 0.000 0.454 66 E N 1.936 122.168 120.200 0.053 0.000 2.302 66 E HA 0.649 4.999 4.350 0.000 0.000 0.263 66 E C -1.067 175.585 176.600 0.087 0.000 0.897 66 E CA -0.668 55.755 56.400 0.039 0.000 0.809 66 E CB 1.550 31.253 29.700 0.006 0.000 1.270 66 E HN 0.972 nan 8.360 nan 0.000 0.410 67 M N 1.269 120.967 119.600 0.164 0.000 2.644 67 M HA 0.583 5.063 4.480 0.000 0.000 0.273 67 M C -2.860 173.551 176.300 0.186 0.000 1.253 67 M CA -2.383 53.012 55.300 0.157 0.000 0.852 67 M CB 2.033 34.720 32.600 0.145 0.000 1.708 67 M HN -0.004 nan 8.290 nan 0.000 0.471 68 P HA 0.081 nan 4.420 nan 0.000 0.259 68 P C -0.544 176.829 177.300 0.122 0.000 1.211 68 P CA 0.353 63.517 63.100 0.106 0.000 0.810 68 P CB 0.391 32.136 31.700 0.076 0.000 0.815 69 E N 2.788 123.092 120.200 0.174 0.000 2.114 69 E HA -0.267 4.083 4.350 0.000 0.000 0.199 69 E C 1.228 177.860 176.600 0.054 0.000 1.008 69 E CA 1.691 58.205 56.400 0.191 0.000 0.810 69 E CB -0.946 28.887 29.700 0.222 0.000 0.739 69 E HN 0.550 nan 8.360 nan 0.000 0.456 70 D N 0.480 120.910 120.400 0.050 0.000 2.379 70 D HA -0.159 4.481 4.640 0.000 0.000 0.243 70 D C 0.627 176.932 176.300 0.008 0.000 1.088 70 D CA 0.419 54.433 54.000 0.024 0.000 0.925 70 D CB 0.010 40.828 40.800 0.031 0.000 0.888 70 D HN 0.201 nan 8.370 nan 0.000 0.529 71 R N -0.353 120.140 120.500 -0.012 0.000 2.527 71 R HA 0.149 4.489 4.340 0.000 0.000 0.402 71 R C 1.357 177.569 176.300 -0.146 0.000 0.933 71 R CA -0.057 56.026 56.100 -0.028 0.000 1.171 71 R CB 0.786 31.133 30.300 0.079 0.000 1.612 71 R HN 0.016 nan 8.270 nan 0.000 0.546 72 V N 1.294 121.088 119.914 -0.200 0.000 2.358 72 V HA -0.215 3.905 4.120 0.000 0.000 0.246 72 V C 2.038 177.957 176.094 -0.293 0.000 1.047 72 V CA 1.635 63.731 62.300 -0.340 0.000 1.035 72 V CB -0.339 31.143 31.823 -0.569 0.000 0.658 72 V HN 0.374 nan 8.190 nan 0.000 0.452 73 N N 0.224 118.795 118.700 -0.215 0.000 2.188 73 N HA -0.157 4.583 4.740 0.000 0.000 0.184 73 N C 1.496 176.878 175.510 -0.213 0.000 1.018 73 N CA 1.576 54.518 53.050 -0.179 0.000 0.858 73 N CB -0.119 38.299 38.487 -0.115 0.000 0.989 73 N HN 0.519 nan 8.380 nan 0.000 0.426 74 D N 1.363 121.611 120.400 -0.254 0.000 2.123 74 D HA -0.110 4.530 4.640 0.000 0.000 0.200 74 D C 2.046 177.914 176.300 -0.721 0.000 0.976 74 D CA 0.078 53.872 54.000 -0.344 0.000 0.831 74 D CB -0.375 40.299 40.800 -0.210 0.000 0.974 74 D HN 0.132 nan 8.370 nan 0.000 0.469 75 L N 1.276 121.946 121.223 -0.922 0.000 2.089 75 L HA -0.185 4.155 4.340 0.000 0.000 0.213 75 L C 1.870 178.462 176.870 -0.464 0.000 1.079 75 L CA 1.912 56.175 54.840 -0.962 0.000 0.758 75 L CB -0.837 40.938 42.059 -0.473 0.000 0.891 75 L HN -0.068 nan 8.230 nan 0.000 0.433 76 A N -0.818 121.809 122.820 -0.321 0.000 2.132 76 A HA -0.042 4.278 4.320 0.000 0.000 0.213 76 A C 2.222 179.720 177.584 -0.143 0.000 1.154 76 A CA 0.246 52.172 52.037 -0.186 0.000 0.753 76 A CB -0.279 18.630 19.000 -0.152 0.000 0.826 76 A HN 0.425 nan 8.150 nan 0.000 0.469 77 R N -0.279 120.121 120.500 -0.166 0.000 2.070 77 R HA -0.159 4.181 4.340 0.000 0.000 0.233 77 R C 2.159 178.421 176.300 -0.063 0.000 1.137 77 R CA 1.626 57.669 56.100 -0.095 0.000 0.945 77 R CB -0.257 29.995 30.300 -0.080 0.000 0.845 77 R HN 0.538 nan 8.270 nan 0.000 0.430 78 E N 1.181 121.335 120.200 -0.078 0.000 2.033 78 E HA -0.182 4.168 4.350 0.000 0.000 0.199 78 E C 1.908 178.512 176.600 0.007 0.000 1.011 78 E CA 1.435 57.843 56.400 0.013 0.000 0.815 78 E CB -0.357 29.410 29.700 0.112 0.000 0.755 78 E HN 0.214 nan 8.360 nan 0.000 0.451 79 L N -0.079 121.131 121.223 -0.023 0.000 2.129 79 L HA -0.218 4.122 4.340 0.000 0.000 0.212 79 L C 2.469 179.334 176.870 -0.009 0.000 1.087 79 L CA 1.639 56.476 54.840 -0.005 0.000 0.757 79 L CB -0.429 41.618 42.059 -0.019 0.000 0.896 79 L HN 0.154 nan 8.230 nan 0.000 0.434 80 R N -0.341 120.145 120.500 -0.023 0.000 2.240 80 R HA 0.031 4.371 4.340 0.000 0.000 0.203 80 R C 2.167 178.462 176.300 -0.010 0.000 1.011 80 R CA 0.468 56.556 56.100 -0.020 0.000 1.007 80 R CB -0.140 30.144 30.300 -0.027 0.000 0.911 80 R HN 0.349 nan 8.270 nan 0.000 0.468 81 I N 1.086 121.655 120.570 -0.002 0.000 2.151 81 I HA -0.265 3.905 4.170 0.000 0.000 0.243 81 I C 0.903 177.023 176.117 0.004 0.000 1.080 81 I CA 1.110 62.413 61.300 0.005 0.000 1.339 81 I CB -0.329 37.680 38.000 0.016 0.000 1.039 81 I HN 0.056 nan 8.210 nan 0.000 0.409 82 R N 2.091 122.595 120.500 0.007 0.000 2.638 82 R HA -0.080 4.260 4.340 0.000 0.000 0.268 82 R C 0.497 176.796 176.300 -0.002 0.000 1.006 82 R CA 0.362 56.465 56.100 0.005 0.000 1.088 82 R CB 0.029 30.335 30.300 0.010 0.000 0.950 82 R HN 0.246 nan 8.270 nan 0.000 0.419 83 D N 0.815 121.213 120.400 -0.004 0.000 2.289 83 D HA -0.040 4.600 4.640 0.000 0.000 0.207 83 D C 0.988 177.281 176.300 -0.012 0.000 0.966 83 D CA 0.817 54.812 54.000 -0.007 0.000 0.868 83 D CB 0.143 40.939 40.800 -0.006 0.000 0.943 83 D HN 0.440 nan 8.370 nan 0.000 0.514 84 N N 0.162 118.854 118.700 -0.013 0.000 2.415 84 N HA -0.008 4.732 4.740 0.000 0.000 0.176 84 N C 0.038 175.534 175.510 -0.024 0.000 1.042 84 N CA 0.147 53.185 53.050 -0.019 0.000 0.902 84 N CB 1.188 39.663 38.487 -0.019 0.000 0.986 84 N HN 0.011 nan 8.380 nan 0.000 0.447 85 V N 3.811 123.714 119.914 -0.019 0.000 2.370 85 V HA 0.096 4.216 4.120 0.000 0.000 0.257 85 V C 1.357 177.428 176.094 -0.037 0.000 1.064 85 V CA -0.010 62.273 62.300 -0.028 0.000 0.975 85 V CB 0.475 32.289 31.823 -0.014 0.000 1.067 85 V HN 0.270 nan 8.190 nan 0.000 0.485 86 R N 3.613 124.079 120.500 -0.057 0.000 2.362 86 R HA 0.377 4.717 4.340 0.000 0.000 0.227 86 R C 0.213 176.478 176.300 -0.058 0.000 0.905 86 R CA -0.293 55.775 56.100 -0.054 0.000 1.067 86 R CB 0.618 30.882 30.300 -0.059 0.000 1.078 86 R HN 0.367 nan 8.270 nan 0.000 0.516 87 R N 1.071 121.525 120.500 -0.077 0.000 2.572 87 R HA 0.321 4.661 4.340 0.000 0.000 0.273 87 R C -1.715 174.546 176.300 -0.065 0.000 1.168 87 R CA -0.483 55.578 56.100 -0.066 0.000 1.021 87 R CB 2.436 32.685 30.300 -0.085 0.000 1.249 87 R HN -0.088 nan 8.270 nan 0.000 0.423 88 V N 3.348 123.238 119.914 -0.041 0.000 2.735 88 V HA 0.660 4.780 4.120 0.000 0.000 0.310 88 V C -0.101 175.977 176.094 -0.026 0.000 1.061 88 V CA -0.851 61.425 62.300 -0.040 0.000 0.913 88 V CB 2.408 34.205 31.823 -0.043 0.000 1.005 88 V HN 0.762 nan 8.190 nan 0.000 0.428 89 M N 4.573 124.161 119.600 -0.021 0.000 2.215 89 M HA 0.538 5.018 4.480 0.000 0.000 0.251 89 M C -1.925 174.366 176.300 -0.014 0.000 0.987 89 M CA -0.221 55.075 55.300 -0.006 0.000 1.025 89 M CB 1.615 34.232 32.600 0.030 0.000 2.064 89 M HN 0.477 nan 8.290 nan 0.000 0.473 90 V N 4.509 124.399 119.914 -0.039 0.000 2.743 90 V HA 0.731 4.851 4.120 0.000 0.000 0.301 90 V C -0.338 175.762 176.094 0.010 0.000 1.057 90 V CA -0.562 61.709 62.300 -0.049 0.000 1.006 90 V CB 1.684 33.421 31.823 -0.144 0.000 1.024 90 V HN 0.666 nan 8.190 nan 0.000 0.473 91 V N 2.786 122.744 119.914 0.075 0.000 2.851 91 V HA 0.347 4.467 4.120 0.000 0.000 0.307 91 V C -0.188 176.040 176.094 0.223 0.000 1.129 91 V CA -1.200 61.175 62.300 0.126 0.000 0.932 91 V CB 2.188 34.078 31.823 0.111 0.000 1.024 91 V HN 0.789 nan 8.190 nan 0.000 0.426 92 K N 1.834 122.366 120.400 0.219 0.000 2.401 92 K HA 0.324 4.644 4.320 0.000 0.000 0.278 92 K C 0.325 176.964 176.600 0.065 0.000 1.018 92 K CA -0.037 56.342 56.287 0.154 0.000 0.981 92 K CB 0.829 33.385 32.500 0.092 0.000 0.933 92 K HN 0.736 nan 8.250 nan 0.000 0.477 93 S N 2.453 118.146 115.700 -0.012 0.000 2.593 93 S HA 0.109 4.579 4.470 0.000 0.000 0.269 93 S C -0.104 174.512 174.600 0.026 0.000 1.334 93 S CA -0.427 57.787 58.200 0.024 0.000 1.015 93 S CB 0.776 63.972 63.200 -0.007 0.000 0.912 93 S HN 0.415 nan 8.310 nan 0.000 0.541 94 Q N 0.508 120.343 119.800 0.058 0.000 2.418 94 Q HA 0.311 4.651 4.340 0.000 0.000 0.282 94 Q C -1.589 174.454 176.000 0.072 0.000 1.044 94 Q CA -0.995 54.841 55.803 0.055 0.000 0.813 94 Q CB 1.401 30.173 28.738 0.057 0.000 1.428 94 Q HN 0.453 nan 8.270 nan 0.000 0.402 95 E N 3.049 123.291 120.200 0.071 0.000 2.415 95 E HA 0.050 4.400 4.350 0.000 0.000 0.263 95 E C -2.077 174.586 176.600 0.106 0.000 0.995 95 E CA -1.035 55.412 56.400 0.078 0.000 0.915 95 E CB -0.081 29.666 29.700 0.078 0.000 0.951 95 E HN 0.213 nan 8.360 nan 0.000 0.449 96 P HA -0.038 nan 4.420 nan 0.000 0.259 96 P C -0.708 176.654 177.300 0.102 0.000 1.635 96 P CA -0.178 62.975 63.100 0.088 0.000 1.199 96 P CB -0.497 31.230 31.700 0.045 0.000 1.850 97 F N 4.173 124.128 119.950 0.009 0.000 2.506 97 F HA -0.029 4.498 4.527 0.000 0.000 0.387 97 F C 0.490 176.291 175.800 0.002 0.000 1.053 97 F CA 0.112 58.116 58.000 0.006 0.000 1.083 97 F CB 0.075 39.079 39.000 0.008 0.000 1.010 97 F HN 0.157 nan 8.300 nan 0.000 0.551 98 L N 5.531 126.517 121.223 -0.395 0.000 2.540 98 L HA 0.731 5.071 4.340 0.000 0.000 0.215 98 L C 0.246 176.882 176.870 -0.390 0.000 1.204 98 L CA -0.589 54.081 54.840 -0.284 0.000 0.841 98 L CB 0.173 42.100 42.059 -0.221 0.000 1.420 98 L HN 0.733 nan 8.230 nan 0.000 0.519 99 A N -0.003 122.700 122.820 -0.195 0.000 2.586 99 A HA 0.251 4.571 4.320 0.000 0.000 0.298 99 A C -0.162 177.385 177.584 -0.062 0.000 1.013 99 A CA -0.248 51.720 52.037 -0.116 0.000 0.707 99 A CB 0.637 19.645 19.000 0.014 0.000 1.276 99 A HN 0.772 nan 8.150 nan 0.000 0.414 100 N N -1.237 117.437 118.700 -0.044 0.000 2.725 100 N HA -0.164 4.576 4.740 0.000 0.000 0.249 100 N C 0.089 175.574 175.510 -0.041 0.000 1.103 100 N CA 1.449 54.481 53.050 -0.030 0.000 0.707 100 N CB -0.828 37.650 38.487 -0.015 0.000 1.043 100 N HN 2.050 nan 8.380 nan 0.000 0.553 101 A N 0.000 122.784 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 101 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486