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 1k9m_1_4 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 Q N 1.330 121.117 119.800 -0.021 0.000 2.226 2 Q HA 0.824 5.164 4.340 0.000 0.000 0.256 2 Q C -1.467 174.507 176.000 -0.044 0.000 0.962 2 Q CA -0.410 55.368 55.803 -0.043 0.000 0.887 2 Q CB 2.465 31.195 28.738 -0.015 0.000 1.282 2 Q HN 0.854 nan 8.270 nan 0.000 0.449 3 M N 2.619 122.179 119.600 -0.067 0.000 2.294 3 M HA 0.311 4.791 4.480 0.000 0.000 0.280 3 M C -2.721 173.660 176.300 0.134 0.000 1.085 3 M CA -1.587 53.707 55.300 -0.010 0.000 0.969 3 M CB 2.605 35.160 32.600 -0.076 0.000 1.770 3 M HN 0.187 nan 8.290 nan 0.000 0.485 4 P HA 0.052 nan 4.420 nan 0.000 0.264 4 P C -0.444 177.119 177.300 0.439 0.000 1.193 4 P CA 0.126 63.391 63.100 0.275 0.000 0.763 4 P CB 0.953 32.800 31.700 0.244 0.000 0.810 5 R N 4.229 124.942 120.500 0.354 0.000 2.096 5 R HA -0.059 4.281 4.340 0.000 0.000 0.235 5 R C 0.647 177.069 176.300 0.203 0.000 1.127 5 R CA 1.619 57.874 56.100 0.258 0.000 0.968 5 R CB 0.015 30.382 30.300 0.112 0.000 0.861 5 R HN 0.493 nan 8.270 nan 0.000 0.440 6 R N -1.044 119.589 120.500 0.221 0.000 2.750 6 R HA 0.443 4.783 4.340 0.000 0.000 0.281 6 R C -1.354 175.116 176.300 0.284 0.000 0.972 6 R CA -0.655 55.530 56.100 0.142 0.000 0.912 6 R CB 1.994 32.334 30.300 0.067 0.000 1.187 6 R HN 0.122 nan 8.270 nan 0.000 0.464 7 F N -1.528 118.515 119.950 0.155 0.000 2.746 7 F HA 0.378 4.905 4.527 0.000 0.000 0.311 7 F C -1.586 174.316 175.800 0.169 0.000 1.135 7 F CA -1.366 56.722 58.000 0.147 0.000 0.954 7 F CB 0.942 40.029 39.000 0.145 0.000 1.276 7 F HN 0.221 nan 8.300 nan 0.000 0.440 8 N N 1.702 120.591 118.700 0.315 0.000 2.520 8 N HA 0.522 5.262 4.740 0.000 0.000 0.273 8 N C -0.469 175.224 175.510 0.305 0.000 1.155 8 N CA 0.346 53.544 53.050 0.247 0.000 0.967 8 N CB 1.658 40.297 38.487 0.254 0.000 1.092 8 N HN 0.897 nan 8.380 nan 0.000 0.457 9 T N 0.519 115.094 114.554 0.035 0.000 2.722 9 T HA 0.112 4.462 4.350 0.000 0.000 0.314 9 T C -1.577 172.654 174.700 -0.781 0.000 1.675 9 T CA -0.658 61.267 62.100 -0.292 0.000 1.003 9 T CB 0.088 68.981 68.868 0.041 0.000 1.602 9 T HN 0.310 nan 8.240 nan 0.000 0.496 10 Y N 1.653 121.302 120.300 -1.085 0.000 2.620 10 Y HA 0.455 5.005 4.550 -0.000 0.000 0.330 10 Y C 0.314 175.945 175.900 -0.447 0.000 1.186 10 Y CA -0.304 57.384 58.100 -0.686 0.000 1.467 10 Y CB 0.232 38.502 38.460 -0.317 0.000 1.262 10 Y HN 0.715 nan 8.280 nan 0.000 0.550 11 C N 10.565 129.370 119.300 -0.825 0.000 2.281 11 C HA 0.390 4.850 4.460 0.000 0.000 0.323 11 C C -1.028 173.360 174.990 -1.002 0.000 1.270 11 C CA -2.173 56.485 59.018 -0.600 0.000 1.559 11 C CB 0.384 28.054 27.740 -0.117 0.000 2.239 11 C HN 0.829 nan 8.230 nan 0.000 0.488 12 P HA -0.148 nan 4.420 nan 0.000 0.222 12 P C 0.841 177.855 177.300 -0.477 0.000 1.147 12 P CA 1.626 64.358 63.100 -0.613 0.000 0.790 12 P CB 0.085 31.479 31.700 -0.510 0.000 0.780 13 H N -0.922 118.044 119.070 -0.173 0.000 2.284 13 H HA 0.035 4.591 4.556 0.000 0.000 0.314 13 H C 2.349 177.613 175.328 -0.106 0.000 1.058 13 H CA 0.668 56.660 56.048 -0.093 0.000 1.394 13 H CB -1.225 28.504 29.762 -0.056 0.000 1.431 13 H HN 0.142 nan 8.280 nan 0.000 0.537 14 C N 1.073 120.361 119.300 -0.021 0.000 2.410 14 C HA -0.117 4.343 4.460 0.000 0.000 0.281 14 C C 1.324 176.270 174.990 -0.073 0.000 1.318 14 C CA 1.195 60.187 59.018 -0.043 0.000 1.776 14 C CB -1.295 26.415 27.740 -0.050 0.000 1.942 14 C HN 0.732 nan 8.230 nan 0.000 0.508 15 N N 0.755 119.329 118.700 -0.209 0.000 2.862 15 N HA -0.155 4.585 4.740 0.000 0.000 0.248 15 N C -0.529 175.005 175.510 0.040 0.000 1.116 15 N CA 1.461 54.434 53.050 -0.128 0.000 0.727 15 N CB -1.281 37.235 38.487 0.048 0.000 1.083 15 N HN 0.922 nan 8.380 nan 0.000 0.555 16 E N -1.354 118.770 120.200 -0.127 0.000 2.388 16 E HA 0.233 4.583 4.350 0.000 0.000 0.281 16 E C -1.336 175.341 176.600 0.129 0.000 1.046 16 E CA -0.812 55.685 56.400 0.161 0.000 0.825 16 E CB 0.449 30.221 29.700 0.121 0.000 1.243 16 E HN 0.146 nan 8.360 nan 0.000 0.438 17 H N 0.945 120.105 119.070 0.149 0.000 2.964 17 H HA 0.269 4.825 4.556 0.000 0.000 0.328 17 H C -0.456 174.931 175.328 0.099 0.000 1.030 17 H CA 0.911 57.043 56.048 0.140 0.000 1.445 17 H CB 0.746 30.598 29.762 0.150 0.000 1.449 17 H HN 0.365 nan 8.280 nan 0.000 0.581 18 Q N 1.029 120.923 119.800 0.157 0.000 2.534 18 Q HA 0.162 4.502 4.340 0.000 0.000 0.290 18 Q C -0.870 175.208 176.000 0.130 0.000 0.991 18 Q CA -0.939 54.925 55.803 0.101 0.000 0.783 18 Q CB 2.541 31.279 28.738 0.001 0.000 1.470 18 Q HN 0.684 nan 8.270 nan 0.000 0.406 19 E N 1.243 121.466 120.200 0.038 0.000 2.324 19 E HA 0.068 4.418 4.350 0.000 0.000 0.271 19 E C -1.139 175.401 176.600 -0.099 0.000 1.028 19 E CA 0.205 56.612 56.400 0.012 0.000 0.890 19 E CB 0.469 30.168 29.700 -0.001 0.000 1.004 19 E HN 0.387 nan 8.360 nan 0.000 0.431 20 H N 2.309 121.229 119.070 -0.250 0.000 2.573 20 H HA 0.295 4.851 4.556 0.000 0.000 0.351 20 H C -0.574 174.581 175.328 -0.287 0.000 1.163 20 H CA -0.658 55.235 56.048 -0.259 0.000 1.205 20 H CB 1.436 31.015 29.762 -0.306 0.000 1.605 20 H HN 0.460 nan 8.280 nan 0.000 0.525 21 E N 1.904 122.053 120.200 -0.086 0.000 2.187 21 E HA 0.388 4.738 4.350 0.000 0.000 0.268 21 E C -1.231 175.311 176.600 -0.097 0.000 0.896 21 E CA -0.800 55.547 56.400 -0.089 0.000 0.766 21 E CB 1.485 31.129 29.700 -0.093 0.000 1.142 21 E HN 0.304 nan 8.360 nan 0.000 0.408 22 V N 4.166 124.032 119.914 -0.080 0.000 2.427 22 V HA 0.381 4.501 4.120 0.000 0.000 0.286 22 V C -0.005 175.865 176.094 -0.374 0.000 1.034 22 V CA -0.411 61.806 62.300 -0.139 0.000 0.893 22 V CB 1.378 33.324 31.823 0.206 0.000 0.982 22 V HN 0.696 nan 8.190 nan 0.000 0.452 23 E N 3.734 123.728 120.200 -0.345 0.000 2.356 23 E HA 0.442 4.792 4.350 0.000 0.000 0.275 23 E C -1.161 175.326 176.600 -0.188 0.000 0.904 23 E CA -0.937 55.237 56.400 -0.377 0.000 0.757 23 E CB 2.130 31.676 29.700 -0.256 0.000 1.232 23 E HN 0.590 nan 8.360 nan 0.000 0.442 24 K N 1.706 122.042 120.400 -0.107 0.000 2.298 24 K HA 0.200 4.520 4.320 0.000 0.000 0.280 24 K C -0.456 176.118 176.600 -0.043 0.000 1.032 24 K CA -0.476 55.811 56.287 -0.000 0.000 0.958 24 K CB 1.333 33.878 32.500 0.075 0.000 0.978 24 K HN 0.274 nan 8.250 nan 0.000 0.472 25 V N 4.997 124.890 119.914 -0.036 0.000 2.425 25 V HA -0.014 4.106 4.120 0.000 0.000 0.276 25 V C 0.658 176.738 176.094 -0.023 0.000 1.017 25 V CA 0.239 62.519 62.300 -0.032 0.000 1.062 25 V CB -0.282 31.529 31.823 -0.021 0.000 0.997 25 V HN 0.617 nan 8.190 nan 0.000 0.476 26 R N 3.470 123.954 120.500 -0.026 0.000 2.340 26 R HA 0.291 4.631 4.340 0.000 0.000 0.300 26 R C 0.443 176.736 176.300 -0.013 0.000 1.069 26 R CA -0.296 55.792 56.100 -0.020 0.000 0.984 26 R CB 0.709 30.995 30.300 -0.024 0.000 1.003 26 R HN 0.672 nan 8.270 nan 0.000 0.459 27 S N 1.026 116.720 115.700 -0.009 0.000 2.558 27 S HA 0.090 4.560 4.470 0.000 0.000 0.288 27 S C 0.481 175.079 174.600 -0.004 0.000 1.318 27 S CA -0.306 57.891 58.200 -0.004 0.000 1.056 27 S CB 1.022 64.221 63.200 -0.003 0.000 0.853 27 S HN 0.708 nan 8.310 nan 0.000 0.505 28 G N 1.798 110.598 108.800 0.000 0.000 2.377 28 G HA2 0.449 4.409 3.960 0.000 0.000 0.299 28 G HA3 0.449 4.409 3.960 0.000 0.000 0.299 28 G C -0.346 174.555 174.900 0.002 0.000 1.150 28 G CA -0.697 44.403 45.100 0.001 0.000 0.847 28 G HN 0.653 nan 8.290 nan 0.000 0.501 29 R N 0.953 121.453 120.500 0.000 0.000 2.490 29 R HA 0.169 4.509 4.340 0.000 0.000 0.280 29 R C 0.336 176.638 176.300 0.003 0.000 1.077 29 R CA -0.197 55.904 56.100 0.000 0.000 1.065 29 R CB 0.500 30.799 30.300 -0.002 0.000 1.003 29 R HN 0.582 nan 8.270 nan 0.000 0.470 30 Q N 0.827 120.629 119.800 0.004 0.000 2.299 30 Q HA 0.062 4.402 4.340 0.000 0.000 0.246 30 Q C 0.898 176.899 176.000 0.001 0.000 0.935 30 Q CA 0.107 55.913 55.803 0.006 0.000 0.887 30 Q CB 1.594 30.336 28.738 0.006 0.000 1.223 30 Q HN 0.789 nan 8.270 nan 0.000 0.439 31 T N -2.432 112.124 114.554 0.003 0.000 3.054 31 T HA 0.137 4.487 4.350 0.000 0.000 0.259 31 T C 1.259 175.955 174.700 -0.007 0.000 1.092 31 T CA 0.404 62.504 62.100 0.000 0.000 1.121 31 T CB 0.031 68.902 68.868 0.005 0.000 0.912 31 T HN 0.942 nan 8.240 nan 0.000 0.489 32 G N 1.478 110.272 108.800 -0.009 0.000 2.179 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 32 G C 0.506 175.389 174.900 -0.028 0.000 1.010 32 G CA 0.630 45.716 45.100 -0.024 0.000 0.736 32 G HN 0.567 nan 8.290 nan 0.000 0.513 33 M N -1.394 118.199 119.600 -0.010 0.000 2.306 33 M HA 0.264 4.744 4.480 0.000 0.000 0.292 33 M C 0.981 177.293 176.300 0.020 0.000 1.018 33 M CA -0.249 55.049 55.300 -0.003 0.000 1.007 33 M CB 0.516 33.119 32.600 0.004 0.000 1.510 33 M HN -0.005 nan 8.290 nan 0.000 0.537 34 K N 0.085 120.503 120.400 0.031 0.000 2.234 34 K HA -0.084 4.236 4.320 0.000 0.000 0.251 34 K C 0.396 177.052 176.600 0.094 0.000 1.011 34 K CA 0.129 56.466 56.287 0.083 0.000 0.889 34 K CB 0.164 32.717 32.500 0.089 0.000 1.011 34 K HN 0.208 nan 8.250 nan 0.000 0.505 35 W N 1.792 123.103 121.300 0.019 0.000 2.338 35 W HA -0.200 4.460 4.660 0.000 0.000 0.304 35 W C 1.466 178.009 176.519 0.039 0.000 1.212 35 W CA 1.131 58.490 57.345 0.025 0.000 1.264 35 W CB -0.257 29.222 29.460 0.031 0.000 1.142 35 W HN 0.578 nan 8.180 nan 0.000 0.512 36 I N 1.463 121.955 120.570 -0.130 0.000 2.335 36 I HA -0.299 3.871 4.170 0.000 0.000 0.251 36 I C 1.944 177.858 176.117 -0.339 0.000 1.129 36 I CA 2.037 63.133 61.300 -0.340 0.000 1.402 36 I CB -0.725 37.319 38.000 0.074 0.000 1.069 36 I HN 0.006 nan 8.210 nan 0.000 0.424 37 D N 0.236 120.501 120.400 -0.225 0.000 2.117 37 D HA -0.158 4.482 4.640 0.000 0.000 0.198 37 D C 2.257 178.375 176.300 -0.304 0.000 0.982 37 D CA 1.112 54.980 54.000 -0.219 0.000 0.828 37 D CB -0.194 40.536 40.800 -0.117 0.000 0.967 37 D HN 0.441 nan 8.370 nan 0.000 0.464 38 R N 0.682 120.998 120.500 -0.308 0.000 2.092 38 R HA -0.088 4.253 4.340 0.000 0.000 0.231 38 R C 2.356 178.425 176.300 -0.384 0.000 1.119 38 R CA 0.665 56.594 56.100 -0.285 0.000 0.970 38 R CB -0.334 29.848 30.300 -0.196 0.000 0.864 38 R HN 0.281 nan 8.270 nan 0.000 0.440 39 Q N 1.215 120.652 119.800 -0.606 0.000 2.119 39 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 39 Q C 2.217 177.890 176.000 -0.545 0.000 0.972 39 Q CA 1.239 56.726 55.803 -0.526 0.000 0.847 39 Q CB 0.070 28.329 28.738 -0.798 0.000 0.903 39 Q HN 0.214 nan 8.270 nan 0.000 0.433 40 R N 0.391 120.324 120.500 -0.945 0.000 2.082 40 R HA -0.185 4.155 4.340 0.000 0.000 0.234 40 R C 2.015 177.861 176.300 -0.756 0.000 1.136 40 R CA 2.047 57.184 56.100 -1.605 0.000 0.935 40 R CB -0.126 29.458 30.300 -1.193 0.000 0.842 40 R HN 0.338 nan 8.270 nan 0.000 0.430 41 E N -0.138 119.779 120.200 -0.471 0.000 2.049 41 E HA -0.272 4.078 4.350 0.000 0.000 0.198 41 E C 2.300 178.771 176.600 -0.216 0.000 1.007 41 E CA 1.426 57.658 56.400 -0.280 0.000 0.809 41 E CB -0.202 29.374 29.700 -0.206 0.000 0.749 41 E HN 0.305 nan 8.360 nan 0.000 0.450 42 R N 0.463 120.840 120.500 -0.206 0.000 2.080 42 R HA -0.125 4.215 4.340 0.000 0.000 0.236 42 R C 1.757 178.012 176.300 -0.076 0.000 1.137 42 R CA 1.571 57.600 56.100 -0.119 0.000 0.943 42 R CB -0.115 30.126 30.300 -0.099 0.000 0.846 42 R HN 0.111 nan 8.270 nan 0.000 0.431 43 N N -0.138 118.518 118.700 -0.073 0.000 2.463 43 N HA -0.006 4.734 4.740 0.000 0.000 0.181 43 N C -0.298 175.239 175.510 0.045 0.000 1.078 43 N CA 0.414 53.488 53.050 0.039 0.000 0.902 43 N CB 0.418 39.023 38.487 0.198 0.000 0.970 43 N HN -0.056 nan 8.380 nan 0.000 0.451 44 S N -0.140 115.533 115.700 -0.044 0.000 2.465 44 S HA 0.618 5.088 4.470 0.000 0.000 0.279 44 S C 0.715 175.305 174.600 -0.017 0.000 1.201 44 S CA -0.498 57.692 58.200 -0.017 0.000 1.053 44 S CB 1.233 64.382 63.200 -0.086 0.000 0.953 44 S HN 0.412 nan 8.310 nan 0.000 0.488 45 G N 2.391 111.196 108.800 0.007 0.000 3.187 45 G HA2 0.525 4.485 3.960 0.000 0.000 0.175 45 G HA3 0.525 4.485 3.960 0.000 0.000 0.175 45 G C -0.749 174.154 174.900 0.006 0.000 1.112 45 G CA -0.765 44.336 45.100 0.001 0.000 0.821 45 G HN 0.598 nan 8.290 nan 0.000 0.636 46 I N 2.024 122.598 120.570 0.007 0.000 2.529 46 I HA 0.426 4.596 4.170 0.000 0.000 0.284 46 I C 1.217 177.341 176.117 0.011 0.000 1.082 46 I CA 1.267 62.571 61.300 0.007 0.000 1.406 46 I CB 0.486 38.489 38.000 0.005 0.000 1.405 46 I HN 1.122 nan 8.210 nan 0.000 0.548 47 G N 5.288 114.094 108.800 0.010 0.000 2.642 47 G HA2 -0.314 3.646 3.960 0.000 0.000 0.231 47 G HA3 -0.314 3.646 3.960 0.000 0.000 0.231 47 G C -0.202 174.709 174.900 0.018 0.000 1.338 47 G CA -0.282 44.825 45.100 0.012 0.000 0.883 47 G HN 0.846 nan 8.290 nan 0.000 0.570 48 N N 0.491 119.202 118.700 0.018 0.000 2.407 48 N HA 0.252 4.992 4.740 0.000 0.000 0.250 48 N C 0.583 176.116 175.510 0.038 0.000 1.236 48 N CA 0.741 53.806 53.050 0.024 0.000 0.879 48 N CB 0.419 38.916 38.487 0.016 0.000 1.088 48 N HN 0.432 nan 8.380 nan 0.000 0.450 49 D N 2.184 122.618 120.400 0.057 0.000 2.358 49 D HA 0.197 4.837 4.640 0.000 0.000 0.224 49 D C 1.284 177.638 176.300 0.090 0.000 1.123 49 D CA 0.689 54.751 54.000 0.103 0.000 0.833 49 D CB -0.310 40.582 40.800 0.154 0.000 0.946 49 D HN 0.749 nan 8.370 nan 0.000 0.505 50 G N 2.670 111.486 108.800 0.026 0.000 2.557 50 G HA2 -0.453 3.507 3.960 0.000 0.000 0.292 50 G HA3 -0.453 3.507 3.960 0.000 0.000 0.292 50 G C 1.227 176.079 174.900 -0.079 0.000 1.162 50 G CA 0.695 45.777 45.100 -0.030 0.000 0.964 50 G HN 0.403 nan 8.290 nan 0.000 0.541 51 K N 0.209 120.483 120.400 -0.211 0.000 2.057 51 K HA 0.191 4.511 4.320 0.000 0.000 0.206 51 K C 2.364 178.818 176.600 -0.244 0.000 1.050 51 K CA 2.056 58.164 56.287 -0.298 0.000 0.935 51 K CB -0.403 31.796 32.500 -0.501 0.000 0.715 51 K HN 0.457 nan 8.250 nan 0.000 0.439 52 F N 1.983 121.922 119.950 -0.019 0.000 2.722 52 F HA -0.018 4.509 4.527 0.000 0.000 0.298 52 F C 1.573 177.360 175.800 -0.021 0.000 1.175 52 F CA 0.230 58.214 58.000 -0.028 0.000 1.462 52 F CB 0.172 39.147 39.000 -0.043 0.000 1.111 52 F HN 0.040 nan 8.300 nan 0.000 0.592 53 S N -1.030 114.729 115.700 0.098 0.000 2.556 53 S HA 0.085 4.555 4.470 0.000 0.000 0.216 53 S C 0.675 175.294 174.600 0.031 0.000 0.970 53 S CA -0.189 58.046 58.200 0.059 0.000 0.912 53 S CB 0.042 63.265 63.200 0.039 0.000 0.790 53 S HN 0.169 nan 8.310 nan 0.000 0.504 54 K N 1.662 122.074 120.400 0.020 0.000 2.090 54 K HA 0.483 4.803 4.320 0.000 0.000 0.250 54 K C -0.262 176.349 176.600 0.019 0.000 1.004 54 K CA -0.433 55.858 56.287 0.007 0.000 0.919 54 K CB 1.196 33.687 32.500 -0.015 0.000 1.045 54 K HN 0.086 nan 8.250 nan 0.000 0.471 55 V N -1.202 118.719 119.914 0.012 0.000 2.823 55 V HA 0.410 4.530 4.120 0.000 0.000 0.312 55 V C -2.498 173.602 176.094 0.010 0.000 1.072 55 V CA -2.397 59.911 62.300 0.014 0.000 0.937 55 V CB 0.847 32.677 31.823 0.011 0.000 1.013 55 V HN 0.645 nan 8.190 nan 0.000 0.430 56 P HA 0.040 nan 4.420 nan 0.000 0.247 56 P C 1.260 178.563 177.300 0.006 0.000 1.115 56 P CA 1.466 64.571 63.100 0.009 0.000 0.799 56 P CB -0.081 31.624 31.700 0.009 0.000 0.721 57 G N 2.586 111.390 108.800 0.005 0.000 2.875 57 G HA2 0.070 4.030 3.960 0.000 0.000 0.220 57 G HA3 0.070 4.030 3.960 0.000 0.000 0.220 57 G C 0.700 175.601 174.900 0.002 0.000 1.293 57 G CA 0.967 46.069 45.100 0.003 0.000 0.789 57 G HN 0.940 nan 8.290 nan 0.000 0.677 58 G N -2.297 106.504 108.800 0.002 0.000 2.399 58 G HA2 0.423 4.383 3.960 0.000 0.000 0.256 58 G HA3 0.423 4.383 3.960 0.000 0.000 0.256 58 G C -2.323 172.578 174.900 0.000 0.000 1.236 58 G CA 0.136 45.237 45.100 0.001 0.000 0.914 58 G HN 0.370 nan 8.290 nan 0.000 0.482 59 D N 0.215 120.614 120.400 -0.001 0.000 2.879 59 D HA 0.525 5.165 4.640 0.000 0.000 0.236 59 D C -0.731 175.568 176.300 -0.002 0.000 1.171 59 D CA -0.513 53.485 54.000 -0.002 0.000 0.868 59 D CB 2.649 43.447 40.800 -0.003 0.000 1.598 59 D HN 0.335 nan 8.370 nan 0.000 0.497 60 K N 2.268 122.666 120.400 -0.003 0.000 2.218 60 K HA 0.278 4.598 4.320 0.000 0.000 0.276 60 K C -1.306 175.292 176.600 -0.004 0.000 1.022 60 K CA -1.460 54.825 56.287 -0.003 0.000 0.946 60 K CB 0.767 33.265 32.500 -0.003 0.000 1.000 60 K HN 0.062 nan 8.250 nan 0.000 0.468 61 P HA -0.138 nan 4.420 nan 0.000 0.217 61 P C -0.486 176.811 177.300 -0.005 0.000 1.148 61 P CA 1.232 64.331 63.100 -0.002 0.000 0.834 61 P CB 0.268 31.968 31.700 0.001 0.000 0.783 62 T N 0.313 114.863 114.554 -0.007 0.000 2.933 62 T HA 0.339 4.689 4.350 0.000 0.000 0.305 62 T C -0.384 174.301 174.700 -0.024 0.000 1.092 62 T CA -0.840 61.251 62.100 -0.015 0.000 1.008 62 T CB 2.385 71.249 68.868 -0.008 0.000 1.102 62 T HN -0.170 nan 8.240 nan 0.000 0.469 63 K N 1.913 122.289 120.400 -0.040 0.000 2.095 63 K HA 0.535 4.855 4.320 0.000 0.000 0.252 63 K C -0.013 176.534 176.600 -0.089 0.000 0.977 63 K CA -0.757 55.498 56.287 -0.053 0.000 0.900 63 K CB 1.557 34.025 32.500 -0.054 0.000 1.060 63 K HN 0.452 nan 8.250 nan 0.000 0.449 64 K N 0.569 120.912 120.400 -0.095 0.000 2.098 64 K HA 0.183 4.503 4.320 0.000 0.000 0.257 64 K C -0.068 176.388 176.600 -0.240 0.000 0.999 64 K CA -0.314 55.882 56.287 -0.152 0.000 0.924 64 K CB 0.700 33.149 32.500 -0.085 0.000 1.028 64 K HN 0.356 nan 8.250 nan 0.000 0.466 65 T N 1.786 116.070 114.554 -0.450 0.000 2.867 65 T HA -0.046 4.304 4.350 0.000 0.000 0.297 65 T C -0.510 174.023 174.700 -0.278 0.000 0.989 65 T CA 0.490 62.262 62.100 -0.546 0.000 1.159 65 T CB -0.018 68.084 68.868 -1.276 0.000 0.928 65 T HN 0.407 nan 8.240 nan 0.000 0.538 66 D N 4.866 125.160 120.400 -0.177 0.000 2.438 66 D HA 0.438 5.078 4.640 0.000 0.000 0.257 66 D C -0.518 175.743 176.300 -0.065 0.000 1.148 66 D CA -0.367 53.584 54.000 -0.082 0.000 0.902 66 D CB -0.007 40.758 40.800 -0.058 0.000 1.062 66 D HN 0.350 nan 8.370 nan 0.000 0.518 67 L N 1.513 122.704 121.223 -0.054 0.000 2.256 67 L HA 0.641 4.981 4.340 0.000 0.000 0.261 67 L C 0.171 176.960 176.870 -0.136 0.000 1.022 67 L CA -1.136 53.631 54.840 -0.121 0.000 0.828 67 L CB 1.928 43.841 42.059 -0.243 0.000 1.374 67 L HN -0.035 nan 8.230 nan 0.000 0.436 68 K N 0.481 120.717 120.400 -0.273 0.000 2.443 68 K HA 0.474 4.794 4.320 0.000 0.000 0.252 68 K C -1.946 174.438 176.600 -0.359 0.000 0.933 68 K CA -0.623 55.554 56.287 -0.185 0.000 0.792 68 K CB 2.165 34.605 32.500 -0.099 0.000 1.185 68 K HN 0.303 nan 8.250 nan 0.000 0.425 69 Y N 1.992 122.217 120.300 -0.125 0.000 2.402 69 Y HA 0.320 4.870 4.550 0.000 0.000 0.332 69 Y C 0.131 176.106 175.900 0.125 0.000 0.960 69 Y CA -0.759 57.313 58.100 -0.046 0.000 1.228 69 Y CB 1.089 39.371 38.460 -0.296 0.000 1.120 69 Y HN 0.177 nan 8.280 nan 0.000 0.491 70 R N 2.195 122.782 120.500 0.145 0.000 2.207 70 R HA 0.325 4.665 4.340 0.000 0.000 0.334 70 R C -0.620 175.606 176.300 -0.123 0.000 1.013 70 R CA -0.559 55.571 56.100 0.051 0.000 0.858 70 R CB 1.095 31.377 30.300 -0.030 0.000 1.094 70 R HN 0.708 nan 8.270 nan 0.000 0.457 71 C N 2.772 121.926 119.300 -0.244 0.000 2.653 71 C HA 0.148 4.608 4.460 0.000 0.000 0.421 71 C C 2.087 176.890 174.990 -0.311 0.000 1.334 71 C CA -0.077 58.572 59.018 -0.615 0.000 1.885 71 C CB -0.097 27.339 27.740 -0.507 0.000 2.645 71 C HN 1.020 nan 8.230 nan 0.000 0.601 72 G N 2.544 111.159 108.800 -0.309 0.000 2.559 72 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 72 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 72 G C 1.373 176.203 174.900 -0.115 0.000 1.126 72 G CA 0.997 45.998 45.100 -0.164 0.000 0.778 72 G HN 0.917 nan 8.290 nan 0.000 0.543 73 E N -1.033 119.094 120.200 -0.121 0.000 2.367 73 E HA -0.022 4.328 4.350 0.000 0.000 0.204 73 E C 2.105 178.666 176.600 -0.065 0.000 0.840 73 E CA 0.529 56.883 56.400 -0.075 0.000 1.051 73 E CB 0.063 29.728 29.700 -0.057 0.000 1.051 73 E HN 0.312 nan 8.360 nan 0.000 0.509 74 C N -0.422 118.835 119.300 -0.072 0.000 2.780 74 C HA 0.507 4.967 4.460 0.000 0.000 0.267 74 C C 1.801 176.753 174.990 -0.063 0.000 1.266 74 C CA 0.779 59.764 59.018 -0.055 0.000 1.709 74 C CB -0.620 27.097 27.740 -0.038 0.000 1.975 74 C HN 0.609 nan 8.230 nan 0.000 0.582 75 G N 1.307 110.062 108.800 -0.076 0.000 2.196 75 G HA2 -0.279 3.681 3.960 0.000 0.000 0.268 75 G HA3 -0.279 3.681 3.960 0.000 0.000 0.268 75 G C -0.004 174.863 174.900 -0.055 0.000 0.975 75 G CA 0.735 45.793 45.100 -0.070 0.000 0.648 75 G HN 0.732 nan 8.290 nan 0.000 0.538 76 K N 0.794 121.167 120.400 -0.046 0.000 2.258 76 K HA 0.651 4.971 4.320 0.000 0.000 0.284 76 K C 0.633 177.313 176.600 0.133 0.000 1.051 76 K CA 0.179 56.439 56.287 -0.046 0.000 0.923 76 K CB 1.435 33.777 32.500 -0.264 0.000 1.046 76 K HN 0.415 nan 8.250 nan 0.000 0.474 77 A N 3.035 125.938 122.820 0.139 0.000 2.264 77 A HA 0.437 4.757 4.320 0.000 0.000 0.304 77 A C -0.647 177.186 177.584 0.414 0.000 1.100 77 A CA -0.481 51.705 52.037 0.248 0.000 0.839 77 A CB 0.482 19.552 19.000 0.116 0.000 1.121 77 A HN 0.939 nan 8.150 nan 0.000 0.496 78 H N -0.612 118.630 119.070 0.286 0.000 3.012 78 H HA 0.639 5.195 4.556 0.000 0.000 0.367 78 H C -2.028 173.460 175.328 0.266 0.000 1.211 78 H CA -0.972 55.218 56.048 0.236 0.000 1.139 78 H CB 0.550 30.373 29.762 0.101 0.000 1.838 78 H HN 0.504 nan 8.280 nan 0.000 0.550 79 L N 1.899 123.202 121.223 0.132 0.000 2.344 79 L HA 0.644 4.984 4.340 0.000 0.000 0.272 79 L C 0.459 177.403 176.870 0.123 0.000 1.035 79 L CA -0.853 54.060 54.840 0.120 0.000 0.807 79 L CB 1.514 43.645 42.059 0.120 0.000 1.237 79 L HN 0.519 nan 8.230 nan 0.000 0.442 80 R N 0.245 120.836 120.500 0.152 0.000 2.867 80 R HA 0.366 4.706 4.340 0.000 0.000 0.268 80 R C -1.003 175.396 176.300 0.164 0.000 1.014 80 R CA -1.032 55.135 56.100 0.112 0.000 0.946 80 R CB 2.070 32.343 30.300 -0.043 0.000 1.208 80 R HN 0.547 nan 8.270 nan 0.000 0.477 81 E N 0.258 120.548 120.200 0.150 0.000 2.413 81 E HA 0.083 4.433 4.350 0.000 0.000 0.263 81 E C -0.045 176.691 176.600 0.227 0.000 1.015 81 E CA 0.131 56.625 56.400 0.156 0.000 0.916 81 E CB 0.904 30.689 29.700 0.142 0.000 0.947 81 E HN 0.629 nan 8.360 nan 0.000 0.440 82 G N 2.390 111.272 108.800 0.137 0.000 2.502 82 G HA2 0.448 4.408 3.960 0.000 0.000 0.305 82 G HA3 0.448 4.408 3.960 0.000 0.000 0.305 82 G C -1.471 173.510 174.900 0.134 0.000 1.190 82 G CA -0.652 44.461 45.100 0.023 0.000 0.933 82 G HN 0.628 nan 8.290 nan 0.000 0.503 83 W N -0.302 121.019 121.300 0.035 0.000 3.274 83 W HA 0.640 5.300 4.660 0.000 0.000 0.327 83 W C -0.286 176.238 176.519 0.010 0.000 1.172 83 W CA -1.696 55.660 57.345 0.019 0.000 1.217 83 W CB 0.910 30.377 29.460 0.013 0.000 1.376 83 W HN 0.516 nan 8.180 nan 0.000 0.507 84 R N 2.713 123.247 120.500 0.057 0.000 2.485 84 R HA 0.350 4.690 4.340 0.000 0.000 0.304 84 R C -0.236 176.076 176.300 0.021 0.000 0.934 84 R CA 1.004 57.103 56.100 -0.000 0.000 1.102 84 R CB 0.190 30.520 30.300 0.049 0.000 0.906 84 R HN 0.634 nan 8.270 nan 0.000 0.407 85 A N 2.271 125.037 122.820 -0.089 0.000 2.530 85 A HA 0.396 4.716 4.320 0.000 0.000 0.279 85 A C 0.921 178.471 177.584 -0.057 0.000 1.109 85 A CA -0.426 51.579 52.037 -0.052 0.000 0.763 85 A CB 1.515 20.424 19.000 -0.151 0.000 1.257 85 A HN 0.801 nan 8.150 nan 0.000 0.424 86 G N 1.071 109.860 108.800 -0.017 0.000 2.469 86 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 86 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 86 G C 0.820 175.701 174.900 -0.032 0.000 1.136 86 G CA 1.286 46.374 45.100 -0.020 0.000 0.759 86 G HN 0.801 nan 8.290 nan 0.000 0.562 87 R N -1.529 118.950 120.500 -0.035 0.000 2.626 87 R HA 0.561 4.901 4.340 0.000 0.000 0.274 87 R C -2.318 173.938 176.300 -0.073 0.000 1.031 87 R CA -0.845 55.226 56.100 -0.048 0.000 0.898 87 R CB 1.460 31.742 30.300 -0.030 0.000 1.222 87 R HN 0.080 nan 8.270 nan 0.000 0.455 88 L N 2.846 123.998 121.223 -0.118 0.000 2.406 88 L HA 0.473 4.813 4.340 0.000 0.000 0.270 88 L C -1.371 175.321 176.870 -0.297 0.000 0.982 88 L CA -0.023 54.685 54.840 -0.219 0.000 0.843 88 L CB 1.863 43.747 42.059 -0.292 0.000 1.225 88 L HN 0.651 nan 8.230 nan 0.000 0.412 89 E N 4.347 124.373 120.200 -0.290 0.000 2.187 89 E HA 0.433 4.783 4.350 0.000 0.000 0.268 89 E C -1.276 175.152 176.600 -0.286 0.000 0.896 89 E CA -0.566 55.710 56.400 -0.208 0.000 0.766 89 E CB 1.651 31.317 29.700 -0.057 0.000 1.142 89 E HN 0.330 nan 8.360 nan 0.000 0.408 90 F N 1.319 121.291 119.950 0.037 0.000 2.382 90 F HA 0.182 4.709 4.527 0.000 0.000 0.331 90 F C 0.877 176.705 175.800 0.047 0.000 1.121 90 F CA -0.434 57.596 58.000 0.050 0.000 1.183 90 F CB 0.741 39.767 39.000 0.044 0.000 1.207 90 F HN 0.214 nan 8.300 nan 0.000 0.555 91 Q N 2.791 122.725 119.800 0.222 0.000 2.430 91 Q HA 0.329 4.669 4.340 0.000 0.000 0.245 91 Q C -0.671 175.416 176.000 0.145 0.000 1.021 91 Q CA -0.421 55.467 55.803 0.142 0.000 0.867 91 Q CB 1.111 29.910 28.738 0.102 0.000 1.210 91 Q HN 0.687 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.087 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440