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 3ccm_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 Q N 1.583 121.371 119.800 -0.019 0.000 2.193 2 Q HA 0.813 5.153 4.340 -0.000 0.000 0.246 2 Q C -1.252 174.728 176.000 -0.032 0.000 0.959 2 Q CA -0.561 55.218 55.803 -0.040 0.000 0.904 2 Q CB 2.598 31.329 28.738 -0.011 0.000 1.238 2 Q HN 0.871 nan 8.270 nan 0.000 0.469 3 M N 1.702 121.278 119.600 -0.040 0.000 2.426 3 M HA 0.297 4.777 4.480 -0.000 0.000 0.289 3 M C -2.772 173.617 176.300 0.148 0.000 1.168 3 M CA -1.721 53.589 55.300 0.015 0.000 0.933 3 M CB 2.995 35.595 32.600 -0.000 0.000 1.750 3 M HN 0.247 nan 8.290 nan 0.000 0.494 4 P HA 0.123 nan 4.420 nan 0.000 0.271 4 P C -0.535 177.008 177.300 0.405 0.000 1.226 4 P CA 0.047 63.288 63.100 0.236 0.000 0.765 4 P CB 1.086 32.887 31.700 0.168 0.000 0.835 5 R N 4.574 125.271 120.500 0.329 0.000 2.105 5 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 5 R C 0.474 176.884 176.300 0.183 0.000 1.135 5 R CA 1.630 57.833 56.100 0.171 0.000 0.967 5 R CB 0.004 30.318 30.300 0.024 0.000 0.861 5 R HN 0.490 nan 8.270 nan 0.000 0.442 6 R N -0.997 119.649 120.500 0.243 0.000 2.686 6 R HA 0.442 4.782 4.340 -0.000 0.000 0.283 6 R C -1.311 175.215 176.300 0.378 0.000 0.978 6 R CA -0.629 55.602 56.100 0.217 0.000 0.897 6 R CB 1.969 32.329 30.300 0.100 0.000 1.192 6 R HN 0.141 nan 8.270 nan 0.000 0.457 7 F N -1.584 118.455 119.950 0.148 0.000 2.744 7 F HA 0.442 4.969 4.527 0.000 0.000 0.311 7 F C -1.443 174.464 175.800 0.178 0.000 1.144 7 F CA -1.433 56.654 58.000 0.145 0.000 0.938 7 F CB 1.170 40.254 39.000 0.140 0.000 1.292 7 F HN 0.191 nan 8.300 nan 0.000 0.444 8 N N 1.469 120.313 118.700 0.240 0.000 2.520 8 N HA 0.547 5.287 4.740 -0.000 0.000 0.273 8 N C -0.465 175.156 175.510 0.184 0.000 1.155 8 N CA 0.240 53.398 53.050 0.179 0.000 0.967 8 N CB 1.687 40.314 38.487 0.234 0.000 1.092 8 N HN 0.904 nan 8.380 nan 0.000 0.457 9 T N 0.186 114.736 114.554 -0.008 0.000 2.686 9 T HA 0.147 4.497 4.350 -0.000 0.000 0.308 9 T C -1.689 172.627 174.700 -0.639 0.000 1.667 9 T CA -0.647 61.292 62.100 -0.269 0.000 0.987 9 T CB -0.052 68.709 68.868 -0.180 0.000 1.652 9 T HN 0.307 nan 8.240 nan 0.000 0.496 10 Y N 1.526 121.274 120.300 -0.919 0.000 2.442 10 Y HA 0.494 5.044 4.550 -0.000 0.000 0.330 10 Y C 0.351 176.022 175.900 -0.382 0.000 1.129 10 Y CA -0.376 57.337 58.100 -0.644 0.000 1.365 10 Y CB 0.366 38.589 38.460 -0.395 0.000 1.233 10 Y HN 0.732 nan 8.280 nan 0.000 0.529 11 C N 10.490 129.355 119.300 -0.726 0.000 2.271 11 C HA 0.442 4.902 4.460 -0.000 0.000 0.323 11 C C -1.288 173.136 174.990 -0.944 0.000 1.245 11 C CA -2.330 56.391 59.018 -0.496 0.000 1.548 11 C CB 0.280 27.948 27.740 -0.120 0.000 2.214 11 C HN 0.827 nan 8.230 nan 0.000 0.477 12 P HA -0.104 nan 4.420 nan 0.000 0.230 12 P C 0.856 177.838 177.300 -0.530 0.000 1.158 12 P CA 1.456 64.176 63.100 -0.633 0.000 0.769 12 P CB -0.024 31.357 31.700 -0.532 0.000 0.807 13 H N -1.165 117.787 119.070 -0.197 0.000 2.370 13 H HA 0.098 4.654 4.556 -0.000 0.000 0.304 13 H C 2.108 177.368 175.328 -0.113 0.000 1.055 13 H CA 0.775 56.758 56.048 -0.107 0.000 1.373 13 H CB -0.906 28.817 29.762 -0.065 0.000 1.423 13 H HN 0.184 nan 8.280 nan 0.000 0.533 14 C N 0.679 119.943 119.300 -0.061 0.000 2.468 14 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 14 C C 1.328 176.254 174.990 -0.107 0.000 1.400 14 C CA 0.149 59.123 59.018 -0.073 0.000 1.770 14 C CB -0.912 26.778 27.740 -0.084 0.000 1.905 14 C HN 0.682 nan 8.230 nan 0.000 0.519 15 N N 1.668 120.221 118.700 -0.245 0.000 2.780 15 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 15 N C -0.423 175.076 175.510 -0.019 0.000 1.102 15 N CA 1.421 54.375 53.050 -0.161 0.000 0.697 15 N CB -0.917 37.588 38.487 0.030 0.000 1.028 15 N HN 0.902 nan 8.380 nan 0.000 0.554 16 E N -1.535 118.545 120.200 -0.200 0.000 2.396 16 E HA 0.265 4.615 4.350 -0.000 0.000 0.280 16 E C -1.339 175.309 176.600 0.080 0.000 1.065 16 E CA -0.860 55.604 56.400 0.106 0.000 0.831 16 E CB 0.416 30.168 29.700 0.087 0.000 1.272 16 E HN 0.125 nan 8.360 nan 0.000 0.443 17 H N 0.664 119.800 119.070 0.109 0.000 2.886 17 H HA 0.355 4.911 4.556 -0.000 0.000 0.329 17 H C -0.602 174.767 175.328 0.068 0.000 1.044 17 H CA 0.678 56.795 56.048 0.114 0.000 1.456 17 H CB 0.897 30.740 29.762 0.135 0.000 1.464 17 H HN 0.396 nan 8.280 nan 0.000 0.573 18 Q N 0.787 120.667 119.800 0.134 0.000 2.511 18 Q HA 0.234 4.574 4.340 -0.000 0.000 0.289 18 Q C -1.033 175.005 176.000 0.063 0.000 1.021 18 Q CA -0.873 54.955 55.803 0.042 0.000 0.785 18 Q CB 2.031 30.710 28.738 -0.098 0.000 1.472 18 Q HN 0.731 nan 8.270 nan 0.000 0.411 19 E N 0.757 120.946 120.200 -0.019 0.000 2.316 19 E HA 0.176 4.526 4.350 -0.000 0.000 0.275 19 E C -1.008 175.508 176.600 -0.140 0.000 1.029 19 E CA 0.034 56.426 56.400 -0.013 0.000 0.871 19 E CB 0.447 30.142 29.700 -0.009 0.000 1.022 19 E HN 0.493 nan 8.360 nan 0.000 0.418 20 H N 1.928 120.870 119.070 -0.213 0.000 2.670 20 H HA 0.325 4.881 4.556 -0.000 0.000 0.361 20 H C -0.694 174.526 175.328 -0.180 0.000 1.169 20 H CA -0.729 55.198 56.048 -0.202 0.000 1.198 20 H CB 1.504 31.105 29.762 -0.268 0.000 1.700 20 H HN 0.430 nan 8.280 nan 0.000 0.542 21 E N 1.792 121.991 120.200 -0.002 0.000 2.199 21 E HA 0.377 4.727 4.350 -0.000 0.000 0.265 21 E C -1.231 175.332 176.600 -0.061 0.000 0.882 21 E CA -0.747 55.632 56.400 -0.035 0.000 0.759 21 E CB 1.595 31.254 29.700 -0.068 0.000 1.148 21 E HN 0.307 nan 8.360 nan 0.000 0.412 22 V N 3.889 123.756 119.914 -0.078 0.000 2.539 22 V HA 0.396 4.516 4.120 -0.000 0.000 0.292 22 V C 0.066 175.951 176.094 -0.348 0.000 1.045 22 V CA -0.358 61.840 62.300 -0.170 0.000 0.945 22 V CB 1.478 33.354 31.823 0.088 0.000 0.993 22 V HN 0.693 nan 8.190 nan 0.000 0.464 23 E N 3.017 123.059 120.200 -0.264 0.000 2.331 23 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 23 E C -1.189 175.368 176.600 -0.072 0.000 0.895 23 E CA -0.898 55.361 56.400 -0.236 0.000 0.753 23 E CB 1.998 31.591 29.700 -0.179 0.000 1.216 23 E HN 0.602 nan 8.360 nan 0.000 0.434 24 K N 1.952 122.370 120.400 0.031 0.000 2.368 24 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 24 K C -0.378 176.220 176.600 -0.003 0.000 1.035 24 K CA -0.392 55.928 56.287 0.055 0.000 0.973 24 K CB 1.116 33.677 32.500 0.103 0.000 0.957 24 K HN 0.262 nan 8.250 nan 0.000 0.474 25 V N 4.953 124.860 119.914 -0.013 0.000 2.450 25 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 25 V C 0.700 176.790 176.094 -0.007 0.000 1.019 25 V CA 0.170 62.463 62.300 -0.012 0.000 1.062 25 V CB -0.244 31.575 31.823 -0.005 0.000 0.979 25 V HN 0.639 nan 8.190 nan 0.000 0.477 26 R N 3.211 123.707 120.500 -0.007 0.000 2.357 26 R HA 0.369 4.709 4.340 -0.000 0.000 0.296 26 R C 0.233 176.532 176.300 -0.002 0.000 1.052 26 R CA -0.398 55.699 56.100 -0.005 0.000 0.988 26 R CB 0.958 31.254 30.300 -0.007 0.000 1.025 26 R HN 0.694 nan 8.270 nan 0.000 0.469 27 S N 1.119 116.819 115.700 -0.000 0.000 2.537 27 S HA 0.104 4.574 4.470 -0.000 0.000 0.286 27 S C 0.498 175.100 174.600 0.004 0.000 1.299 27 S CA -0.467 57.735 58.200 0.003 0.000 1.067 27 S CB 1.077 64.279 63.200 0.004 0.000 0.864 27 S HN 0.714 nan 8.310 nan 0.000 0.494 28 G N 2.355 111.159 108.800 0.006 0.000 2.420 28 G HA2 0.355 4.315 3.960 -0.000 0.000 0.284 28 G HA3 0.355 4.315 3.960 -0.000 0.000 0.284 28 G C -0.203 174.702 174.900 0.008 0.000 1.177 28 G CA -0.742 44.362 45.100 0.006 0.000 0.841 28 G HN 0.610 nan 8.290 nan 0.000 0.527 29 R N 0.638 121.142 120.500 0.006 0.000 2.543 29 R HA 0.106 4.446 4.340 -0.000 0.000 0.277 29 R C 0.391 176.696 176.300 0.009 0.000 1.074 29 R CA 0.019 56.122 56.100 0.006 0.000 1.076 29 R CB 0.593 30.895 30.300 0.003 0.000 0.993 29 R HN 0.611 nan 8.270 nan 0.000 0.459 30 Q N 0.037 119.842 119.800 0.009 0.000 2.306 30 Q HA 0.063 4.403 4.340 -0.000 0.000 0.241 30 Q C 1.073 177.078 176.000 0.008 0.000 0.948 30 Q CA 0.004 55.815 55.803 0.012 0.000 0.886 30 Q CB 1.318 30.064 28.738 0.014 0.000 1.227 30 Q HN 0.710 nan 8.270 nan 0.000 0.457 31 T N -2.754 111.806 114.554 0.011 0.000 3.057 31 T HA 0.171 4.521 4.350 -0.000 0.000 0.254 31 T C 1.246 175.947 174.700 0.001 0.000 1.094 31 T CA 0.373 62.477 62.100 0.007 0.000 1.088 31 T CB 0.076 68.950 68.868 0.011 0.000 0.934 31 T HN 0.941 nan 8.240 nan 0.000 0.497 32 G N 1.665 110.466 108.800 0.001 0.000 2.168 32 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 32 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 32 G C 0.487 175.377 174.900 -0.016 0.000 0.997 32 G CA 0.609 45.702 45.100 -0.012 0.000 0.708 32 G HN 0.574 nan 8.290 nan 0.000 0.520 33 M N -1.228 118.373 119.600 0.000 0.000 2.416 33 M HA 0.286 4.766 4.480 -0.000 0.000 0.337 33 M C 0.796 177.114 176.300 0.030 0.000 1.074 33 M CA -0.203 55.100 55.300 0.005 0.000 0.968 33 M CB 0.650 33.255 32.600 0.009 0.000 1.472 33 M HN 0.010 nan 8.290 nan 0.000 0.539 34 K N -0.086 120.340 120.400 0.043 0.000 2.138 34 K HA 0.011 4.331 4.320 -0.000 0.000 0.251 34 K C 0.355 177.030 176.600 0.125 0.000 1.015 34 K CA -0.070 56.276 56.287 0.098 0.000 0.917 34 K CB 0.497 33.060 32.500 0.106 0.000 1.021 34 K HN 0.191 nan 8.250 nan 0.000 0.485 35 W N 2.409 123.719 121.300 0.016 0.000 2.321 35 W HA -0.256 4.404 4.660 0.000 0.000 0.306 35 W C 1.438 177.975 176.519 0.031 0.000 1.217 35 W CA 1.379 58.736 57.345 0.021 0.000 1.257 35 W CB -0.187 29.289 29.460 0.027 0.000 1.145 35 W HN 0.636 nan 8.180 nan 0.000 0.509 36 I N 1.436 122.085 120.570 0.132 0.000 2.264 36 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 36 I C 1.987 177.964 176.117 -0.233 0.000 1.111 36 I CA 2.206 63.458 61.300 -0.079 0.000 1.382 36 I CB -0.750 37.367 38.000 0.195 0.000 1.060 36 I HN 0.009 nan 8.210 nan 0.000 0.418 37 D N 0.309 120.619 120.400 -0.151 0.000 2.117 37 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 37 D C 2.246 178.376 176.300 -0.284 0.000 0.987 37 D CA 1.219 55.110 54.000 -0.181 0.000 0.829 37 D CB -0.240 40.503 40.800 -0.096 0.000 0.961 37 D HN 0.465 nan 8.370 nan 0.000 0.460 38 R N 0.580 120.896 120.500 -0.307 0.000 2.148 38 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 38 R C 2.312 178.343 176.300 -0.448 0.000 1.088 38 R CA 0.504 56.412 56.100 -0.321 0.000 0.985 38 R CB -0.169 29.978 30.300 -0.255 0.000 0.880 38 R HN 0.256 nan 8.270 nan 0.000 0.451 39 Q N 1.010 120.407 119.800 -0.671 0.000 2.172 39 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 39 Q C 2.149 177.746 176.000 -0.672 0.000 0.964 39 Q CA 1.019 56.438 55.803 -0.639 0.000 0.855 39 Q CB 0.151 28.380 28.738 -0.849 0.000 0.918 39 Q HN 0.216 nan 8.270 nan 0.000 0.444 40 R N 0.438 120.362 120.500 -0.960 0.000 2.073 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 40 R C 1.811 177.665 176.300 -0.743 0.000 1.134 40 R CA 1.841 57.052 56.100 -1.482 0.000 0.952 40 R CB 0.038 29.728 30.300 -1.017 0.000 0.850 40 R HN 0.291 nan 8.270 nan 0.000 0.433 41 E N -0.360 119.564 120.200 -0.460 0.000 2.072 41 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 41 E C 2.270 178.735 176.600 -0.225 0.000 0.985 41 E CA 0.895 57.127 56.400 -0.280 0.000 0.801 41 E CB -0.021 29.556 29.700 -0.206 0.000 0.750 41 E HN 0.295 nan 8.360 nan 0.000 0.452 42 R N 0.653 121.012 120.500 -0.235 0.000 2.062 42 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 42 R C 1.541 177.775 176.300 -0.110 0.000 1.136 42 R CA 1.249 57.260 56.100 -0.150 0.000 0.948 42 R CB -0.063 30.154 30.300 -0.138 0.000 0.845 42 R HN 0.093 nan 8.270 nan 0.000 0.430 43 N N 0.024 118.651 118.700 -0.121 0.000 2.461 43 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 43 N C -0.510 175.004 175.510 0.007 0.000 1.134 43 N CA 0.390 53.435 53.050 -0.008 0.000 0.878 43 N CB 0.595 39.161 38.487 0.131 0.000 0.972 43 N HN -0.042 nan 8.380 nan 0.000 0.456 44 S N -0.760 114.890 115.700 -0.083 0.000 2.462 44 S HA 0.754 5.224 4.470 -0.000 0.000 0.294 44 S C 0.789 175.367 174.600 -0.037 0.000 1.144 44 S CA -0.560 57.612 58.200 -0.045 0.000 1.088 44 S CB 2.013 65.147 63.200 -0.109 0.000 1.009 44 S HN 0.405 nan 8.310 nan 0.000 0.484 45 G N 2.102 110.897 108.800 -0.009 0.000 3.535 45 G HA2 0.407 4.367 3.960 -0.000 0.000 0.169 45 G HA3 0.407 4.367 3.960 -0.000 0.000 0.169 45 G C -0.963 173.936 174.900 -0.002 0.000 1.241 45 G CA -0.538 44.555 45.100 -0.011 0.000 1.334 45 G HN 0.585 nan 8.290 nan 0.000 0.717 46 I N 2.018 122.589 120.570 0.002 0.000 2.440 46 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 46 I C 1.118 177.241 176.117 0.009 0.000 0.995 46 I CA 0.745 62.047 61.300 0.004 0.000 1.306 46 I CB 1.115 39.117 38.000 0.002 0.000 1.407 46 I HN 1.152 nan 8.210 nan 0.000 0.501 47 G N 5.294 114.100 108.800 0.009 0.000 2.593 47 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 47 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 47 G C -0.294 174.617 174.900 0.017 0.000 1.312 47 G CA -0.302 44.805 45.100 0.012 0.000 0.896 47 G HN 0.785 nan 8.290 nan 0.000 0.574 48 N N 0.721 119.432 118.700 0.019 0.000 2.492 48 N HA 0.383 5.123 4.740 -0.000 0.000 0.260 48 N C 0.163 175.695 175.510 0.038 0.000 1.215 48 N CA 0.416 53.480 53.050 0.024 0.000 0.923 48 N CB 0.562 39.059 38.487 0.017 0.000 1.092 48 N HN 0.411 nan 8.380 nan 0.000 0.448 49 D N 2.488 122.922 120.400 0.056 0.000 2.525 49 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 49 D C 1.208 177.567 176.300 0.099 0.000 1.202 49 D CA 0.356 54.416 54.000 0.100 0.000 0.828 49 D CB -0.281 40.605 40.800 0.145 0.000 1.008 49 D HN 0.767 nan 8.370 nan 0.000 0.493 50 G N 2.876 111.695 108.800 0.032 0.000 2.611 50 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.301 50 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.301 50 G C 1.230 176.077 174.900 -0.089 0.000 1.233 50 G CA 0.811 45.895 45.100 -0.026 0.000 0.993 50 G HN 0.420 nan 8.290 nan 0.000 0.553 51 K N -0.019 120.242 120.400 -0.232 0.000 2.211 51 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 51 K C 2.209 178.599 176.600 -0.350 0.000 1.047 51 K CA 2.366 58.446 56.287 -0.346 0.000 0.935 51 K CB -0.324 31.867 32.500 -0.515 0.000 0.728 51 K HN 0.453 nan 8.250 nan 0.000 0.452 52 F N 1.330 121.273 119.950 -0.012 0.000 2.802 52 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 52 F C 1.582 177.373 175.800 -0.015 0.000 1.168 52 F CA -0.022 57.966 58.000 -0.020 0.000 1.433 52 F CB 0.396 39.375 39.000 -0.034 0.000 1.115 52 F HN 0.004 nan 8.300 nan 0.000 0.582 53 S N -0.923 114.831 115.700 0.089 0.000 2.540 53 S HA 0.110 4.580 4.470 -0.000 0.000 0.218 53 S C 0.659 175.276 174.600 0.028 0.000 0.977 53 S CA -0.250 57.985 58.200 0.058 0.000 0.918 53 S CB 0.059 63.282 63.200 0.039 0.000 0.806 53 S HN 0.134 nan 8.310 nan 0.000 0.496 54 K N 2.052 122.458 120.400 0.011 0.000 2.185 54 K HA 0.365 4.685 4.320 -0.000 0.000 0.271 54 K C -0.313 176.296 176.600 0.015 0.000 1.013 54 K CA -0.317 55.970 56.287 -0.001 0.000 0.943 54 K CB 1.209 33.694 32.500 -0.026 0.000 0.998 54 K HN 0.068 nan 8.250 nan 0.000 0.468 55 V N 0.183 120.103 119.914 0.011 0.000 2.448 55 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 55 V C -2.262 173.838 176.094 0.010 0.000 1.025 55 V CA -2.394 59.915 62.300 0.014 0.000 0.859 55 V CB 0.596 32.426 31.823 0.012 0.000 0.988 55 V HN 0.648 nan 8.190 nan 0.000 0.431 56 P HA 0.119 nan 4.420 nan 0.000 0.264 56 P C 0.864 178.168 177.300 0.006 0.000 1.156 56 P CA 1.241 64.348 63.100 0.011 0.000 0.756 56 P CB 0.140 31.848 31.700 0.014 0.000 0.764 57 G N 1.644 110.446 108.800 0.004 0.000 2.418 57 G HA2 0.401 4.361 3.960 -0.000 0.000 0.276 57 G HA3 0.401 4.361 3.960 -0.000 0.000 0.276 57 G C 0.632 175.533 174.900 0.002 0.000 1.442 57 G CA -0.040 45.061 45.100 0.002 0.000 1.066 57 G HN 0.681 nan 8.290 nan 0.000 0.553 58 G N -1.861 106.940 108.800 0.001 0.000 2.849 58 G HA2 0.530 4.490 3.960 -0.000 0.000 0.174 58 G HA3 0.530 4.490 3.960 -0.000 0.000 0.174 58 G C -0.855 174.044 174.900 -0.001 0.000 1.370 58 G CA -0.375 44.725 45.100 -0.000 0.000 1.040 58 G HN 0.504 nan 8.290 nan 0.000 0.582 59 D N -0.732 119.667 120.400 -0.003 0.000 2.547 59 D HA 0.419 5.059 4.640 -0.000 0.000 0.231 59 D C -0.887 175.410 176.300 -0.005 0.000 1.099 59 D CA -0.538 53.459 54.000 -0.005 0.000 0.901 59 D CB 2.746 43.542 40.800 -0.007 0.000 1.478 59 D HN 0.041 nan 8.370 nan 0.000 0.471 60 K N 1.360 121.756 120.400 -0.007 0.000 2.098 60 K HA 0.302 4.622 4.320 -0.000 0.000 0.261 60 K C -1.405 175.189 176.600 -0.009 0.000 0.987 60 K CA -1.516 54.767 56.287 -0.006 0.000 0.916 60 K CB 0.849 33.345 32.500 -0.007 0.000 1.039 60 K HN 0.055 nan 8.250 nan 0.000 0.455 61 P HA -0.097 nan 4.420 nan 0.000 0.218 61 P C -0.483 176.810 177.300 -0.012 0.000 1.148 61 P CA 1.095 64.190 63.100 -0.008 0.000 0.822 61 P CB 0.323 32.020 31.700 -0.004 0.000 0.784 62 T N 0.360 114.905 114.554 -0.015 0.000 2.912 62 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 62 T C -0.453 174.227 174.700 -0.033 0.000 1.052 62 T CA -0.810 61.275 62.100 -0.024 0.000 0.996 62 T CB 2.464 71.321 68.868 -0.018 0.000 1.070 62 T HN -0.150 nan 8.240 nan 0.000 0.465 63 K N 1.881 122.248 120.400 -0.054 0.000 2.208 63 K HA 0.522 4.842 4.320 -0.000 0.000 0.247 63 K C -0.281 176.255 176.600 -0.107 0.000 0.953 63 K CA -0.914 55.334 56.287 -0.065 0.000 0.837 63 K CB 2.116 34.577 32.500 -0.065 0.000 1.131 63 K HN 0.450 nan 8.250 nan 0.000 0.431 64 K N 1.191 121.529 120.400 -0.104 0.000 2.202 64 K HA 0.101 4.421 4.320 -0.000 0.000 0.264 64 K C 0.138 176.585 176.600 -0.254 0.000 1.010 64 K CA -0.218 55.971 56.287 -0.163 0.000 0.940 64 K CB 0.444 32.898 32.500 -0.076 0.000 0.983 64 K HN 0.655 nan 8.250 nan 0.000 0.475 65 T N -0.716 113.548 114.554 -0.483 0.000 2.934 65 T HA -0.027 4.323 4.350 -0.000 0.000 0.306 65 T C -0.110 174.434 174.700 -0.260 0.000 1.042 65 T CA -0.519 61.261 62.100 -0.533 0.000 1.145 65 T CB 0.492 68.697 68.868 -1.104 0.000 0.982 65 T HN 0.461 nan 8.240 nan 0.000 0.544 66 D N 2.940 123.237 120.400 -0.171 0.000 2.446 66 D HA 0.472 5.112 4.640 -0.000 0.000 0.251 66 D C -0.675 175.592 176.300 -0.056 0.000 1.137 66 D CA -0.537 53.420 54.000 -0.073 0.000 0.890 66 D CB 0.017 40.784 40.800 -0.055 0.000 1.071 66 D HN 0.609 nan 8.370 nan 0.000 0.528 67 L N 1.702 122.906 121.223 -0.032 0.000 2.327 67 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 67 L C 0.088 176.892 176.870 -0.109 0.000 1.024 67 L CA -1.081 53.700 54.840 -0.098 0.000 0.825 67 L CB 2.302 44.228 42.059 -0.222 0.000 1.386 67 L HN -0.055 nan 8.230 nan 0.000 0.417 68 K N 0.855 121.129 120.400 -0.210 0.000 2.292 68 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 68 K C -1.806 174.612 176.600 -0.305 0.000 0.940 68 K CA -0.624 55.584 56.287 -0.133 0.000 0.811 68 K CB 1.902 34.364 32.500 -0.064 0.000 1.120 68 K HN 0.321 nan 8.250 nan 0.000 0.428 69 Y N 1.887 122.107 120.300 -0.134 0.000 2.587 69 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 69 Y C 0.171 176.106 175.900 0.058 0.000 0.980 69 Y CA -0.692 57.331 58.100 -0.129 0.000 1.272 69 Y CB 0.931 39.102 38.460 -0.483 0.000 1.094 69 Y HN 0.288 nan 8.280 nan 0.000 0.503 70 R N 2.505 123.097 120.500 0.153 0.000 2.229 70 R HA 0.398 4.738 4.340 -0.000 0.000 0.328 70 R C -0.549 175.745 176.300 -0.010 0.000 1.009 70 R CA -0.513 55.651 56.100 0.107 0.000 0.864 70 R CB 0.500 30.804 30.300 0.008 0.000 1.085 70 R HN 0.827 nan 8.270 nan 0.000 0.453 71 C N 4.520 123.747 119.300 -0.122 0.000 2.633 71 C HA 0.176 4.636 4.460 -0.000 0.000 0.415 71 C C 1.966 176.777 174.990 -0.298 0.000 1.393 71 C CA 0.053 58.748 59.018 -0.537 0.000 1.700 71 C CB -0.409 27.130 27.740 -0.336 0.000 2.541 71 C HN 1.030 nan 8.230 nan 0.000 0.603 72 G N 3.259 111.869 108.800 -0.316 0.000 2.509 72 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 72 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 72 G C 1.384 176.212 174.900 -0.120 0.000 1.124 72 G CA 1.122 46.122 45.100 -0.167 0.000 0.776 72 G HN 0.922 nan 8.290 nan 0.000 0.547 73 E N -0.573 119.549 120.200 -0.131 0.000 2.094 73 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 73 E C 2.386 178.943 176.600 -0.071 0.000 0.950 73 E CA 0.897 57.246 56.400 -0.084 0.000 0.842 73 E CB -0.224 29.433 29.700 -0.071 0.000 0.816 73 E HN 0.347 nan 8.360 nan 0.000 0.465 74 C N -0.445 118.810 119.300 -0.075 0.000 2.618 74 C HA 0.579 5.039 4.460 -0.000 0.000 0.264 74 C C 1.878 176.829 174.990 -0.065 0.000 1.334 74 C CA 0.138 59.121 59.018 -0.059 0.000 1.731 74 C CB -0.706 27.007 27.740 -0.045 0.000 1.852 74 C HN 0.654 nan 8.230 nan 0.000 0.566 75 G N 0.998 109.755 108.800 -0.073 0.000 2.189 75 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 75 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 75 G C 0.064 174.932 174.900 -0.053 0.000 0.975 75 G CA 0.702 45.764 45.100 -0.064 0.000 0.644 75 G HN 0.731 nan 8.290 nan 0.000 0.537 76 K N 0.782 121.147 120.400 -0.059 0.000 2.218 76 K HA 0.662 4.982 4.320 -0.000 0.000 0.276 76 K C 0.617 177.265 176.600 0.080 0.000 1.022 76 K CA 0.169 56.409 56.287 -0.079 0.000 0.946 76 K CB 1.363 33.673 32.500 -0.317 0.000 1.000 76 K HN 0.440 nan 8.250 nan 0.000 0.468 77 A N 2.429 125.313 122.820 0.107 0.000 2.269 77 A HA 0.516 4.836 4.320 -0.000 0.000 0.327 77 A C -0.853 176.975 177.584 0.407 0.000 1.112 77 A CA -0.522 51.652 52.037 0.228 0.000 0.865 77 A CB 0.645 19.711 19.000 0.111 0.000 1.227 77 A HN 0.958 nan 8.150 nan 0.000 0.498 78 H N -0.821 118.418 119.070 0.281 0.000 3.046 78 H HA 0.594 5.150 4.556 0.000 0.000 0.361 78 H C -2.022 173.460 175.328 0.257 0.000 1.235 78 H CA -0.850 55.344 56.048 0.244 0.000 1.146 78 H CB 0.403 30.251 29.762 0.142 0.000 1.859 78 H HN 0.516 nan 8.280 nan 0.000 0.548 79 L N 1.814 123.154 121.223 0.195 0.000 2.375 79 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 79 L C 0.511 177.472 176.870 0.151 0.000 1.058 79 L CA -0.855 54.086 54.840 0.168 0.000 0.803 79 L CB 1.230 43.377 42.059 0.146 0.000 1.212 79 L HN 0.531 nan 8.230 nan 0.000 0.451 80 R N -0.046 120.556 120.500 0.170 0.000 2.836 80 R HA 0.299 4.639 4.340 -0.000 0.000 0.269 80 R C -1.097 175.302 176.300 0.164 0.000 1.010 80 R CA -0.974 55.192 56.100 0.109 0.000 0.930 80 R CB 2.208 32.471 30.300 -0.062 0.000 1.218 80 R HN 0.543 nan 8.270 nan 0.000 0.473 81 E N 0.305 120.590 120.200 0.141 0.000 2.384 81 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 81 E C -0.302 176.440 176.600 0.237 0.000 1.012 81 E CA -0.045 56.445 56.400 0.150 0.000 0.901 81 E CB 0.808 30.581 29.700 0.121 0.000 0.967 81 E HN 0.677 nan 8.360 nan 0.000 0.435 82 G N 3.422 112.330 108.800 0.181 0.000 2.502 82 G HA2 0.421 4.381 3.960 -0.000 0.000 0.305 82 G HA3 0.421 4.381 3.960 -0.000 0.000 0.305 82 G C -1.450 173.595 174.900 0.241 0.000 1.190 82 G CA -0.720 44.471 45.100 0.153 0.000 0.933 82 G HN 0.679 nan 8.290 nan 0.000 0.503 83 W N -0.258 121.063 121.300 0.036 0.000 2.915 83 W HA 0.693 5.353 4.660 -0.000 0.000 0.337 83 W C -0.176 176.348 176.519 0.008 0.000 1.102 83 W CA -1.627 55.728 57.345 0.018 0.000 1.224 83 W CB 1.161 30.629 29.460 0.013 0.000 1.416 83 W HN 0.427 nan 8.180 nan 0.000 0.503 84 R N 2.475 123.018 120.500 0.072 0.000 2.480 84 R HA 0.377 4.717 4.340 -0.000 0.000 0.303 84 R C -0.338 175.947 176.300 -0.024 0.000 0.985 84 R CA 0.592 56.682 56.100 -0.016 0.000 1.051 84 R CB 0.204 30.528 30.300 0.039 0.000 0.935 84 R HN 0.599 nan 8.270 nan 0.000 0.410 85 A N 2.178 124.910 122.820 -0.148 0.000 2.385 85 A HA 0.425 4.745 4.320 -0.000 0.000 0.290 85 A C 0.965 178.494 177.584 -0.091 0.000 1.094 85 A CA -0.543 51.430 52.037 -0.106 0.000 0.729 85 A CB 1.653 20.506 19.000 -0.244 0.000 1.194 85 A HN 0.800 nan 8.150 nan 0.000 0.442 86 G N 0.923 109.699 108.800 -0.039 0.000 2.450 86 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 86 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 86 G C 0.803 175.671 174.900 -0.054 0.000 1.130 86 G CA 1.134 46.211 45.100 -0.038 0.000 0.760 86 G HN 0.803 nan 8.290 nan 0.000 0.557 87 R N -1.639 118.822 120.500 -0.064 0.000 2.629 87 R HA 0.512 4.852 4.340 -0.000 0.000 0.266 87 R C -2.411 173.822 176.300 -0.111 0.000 1.051 87 R CA -0.832 55.221 56.100 -0.078 0.000 0.895 87 R CB 1.384 31.652 30.300 -0.053 0.000 1.246 87 R HN 0.075 nan 8.270 nan 0.000 0.459 88 L N 2.748 123.876 121.223 -0.159 0.000 2.457 88 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 88 L C -1.313 175.358 176.870 -0.332 0.000 0.979 88 L CA -0.023 54.664 54.840 -0.254 0.000 0.857 88 L CB 1.745 43.599 42.059 -0.342 0.000 1.213 88 L HN 0.611 nan 8.230 nan 0.000 0.418 89 E N 4.180 124.210 120.200 -0.283 0.000 2.183 89 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 89 E C -1.242 175.192 176.600 -0.276 0.000 0.919 89 E CA -0.609 55.659 56.400 -0.220 0.000 0.781 89 E CB 1.755 31.411 29.700 -0.072 0.000 1.140 89 E HN 0.355 nan 8.360 nan 0.000 0.402 90 F N 1.322 121.285 119.950 0.021 0.000 2.375 90 F HA 0.179 4.706 4.527 -0.000 0.000 0.333 90 F C 0.835 176.655 175.800 0.032 0.000 1.104 90 F CA -0.509 57.511 58.000 0.033 0.000 1.149 90 F CB 0.961 39.979 39.000 0.030 0.000 1.190 90 F HN 0.198 nan 8.300 nan 0.000 0.533 91 Q N 2.951 122.900 119.800 0.249 0.000 2.430 91 Q HA 0.406 4.746 4.340 -0.000 0.000 0.245 91 Q C -0.787 175.302 176.000 0.148 0.000 1.021 91 Q CA -0.390 55.503 55.803 0.150 0.000 0.867 91 Q CB 1.166 29.969 28.738 0.108 0.000 1.210 91 Q HN 0.683 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.270 120.200 0.117 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.447 56.400 0.079 0.000 0.976 92 E CB 0.000 29.741 29.700 0.068 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440