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 1nji_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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 1.607 121.397 119.800 -0.017 0.000 2.205 2 Q HA 0.812 5.152 4.340 0.000 0.000 0.249 2 Q C -1.314 174.666 176.000 -0.034 0.000 0.948 2 Q CA -0.472 55.308 55.803 -0.039 0.000 0.895 2 Q CB 2.422 31.155 28.738 -0.010 0.000 1.249 2 Q HN 0.879 nan 8.270 nan 0.000 0.458 3 M N 2.166 121.734 119.600 -0.053 0.000 2.294 3 M HA 0.318 4.798 4.480 0.000 0.000 0.280 3 M C -2.740 173.652 176.300 0.155 0.000 1.085 3 M CA -1.621 53.688 55.300 0.016 0.000 0.969 3 M CB 2.692 35.272 32.600 -0.033 0.000 1.770 3 M HN 0.208 nan 8.290 nan 0.000 0.485 4 P HA 0.064 nan 4.420 nan 0.000 0.268 4 P C -0.592 176.976 177.300 0.446 0.000 1.205 4 P CA 0.123 63.396 63.100 0.289 0.000 0.771 4 P CB 0.893 32.752 31.700 0.264 0.000 0.858 5 R N 3.451 124.160 120.500 0.348 0.000 2.115 5 R HA 0.003 4.343 4.340 0.000 0.000 0.226 5 R C 0.608 177.021 176.300 0.189 0.000 1.100 5 R CA 1.380 57.632 56.100 0.252 0.000 0.980 5 R CB 0.138 30.503 30.300 0.109 0.000 0.875 5 R HN 0.472 nan 8.270 nan 0.000 0.445 6 R N -0.892 119.741 120.500 0.223 0.000 2.725 6 R HA 0.429 4.769 4.340 0.000 0.000 0.277 6 R C -1.438 175.037 176.300 0.291 0.000 0.987 6 R CA -0.707 55.476 56.100 0.139 0.000 0.901 6 R CB 2.022 32.366 30.300 0.073 0.000 1.207 6 R HN 0.098 nan 8.270 nan 0.000 0.463 7 F N -1.639 118.409 119.950 0.163 0.000 2.744 7 F HA 0.402 4.929 4.527 0.000 0.000 0.311 7 F C -1.548 174.360 175.800 0.180 0.000 1.144 7 F CA -1.365 56.727 58.000 0.153 0.000 0.938 7 F CB 0.950 40.039 39.000 0.148 0.000 1.292 7 F HN 0.209 nan 8.300 nan 0.000 0.444 8 N N 1.450 120.383 118.700 0.387 0.000 2.530 8 N HA 0.538 5.278 4.740 0.000 0.000 0.273 8 N C -0.477 175.263 175.510 0.384 0.000 1.173 8 N CA 0.374 53.609 53.050 0.309 0.000 0.967 8 N CB 1.650 40.310 38.487 0.289 0.000 1.109 8 N HN 0.901 nan 8.380 nan 0.000 0.453 9 T N 0.385 115.040 114.554 0.168 0.000 2.717 9 T HA 0.088 4.438 4.350 0.000 0.000 0.315 9 T C -1.579 172.794 174.700 -0.544 0.000 1.746 9 T CA -0.676 61.342 62.100 -0.137 0.000 1.001 9 T CB -0.060 68.855 68.868 0.078 0.000 1.673 9 T HN 0.312 nan 8.240 nan 0.000 0.498 10 Y N 1.873 121.607 120.300 -0.944 0.000 2.620 10 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 10 Y C 0.516 176.184 175.900 -0.386 0.000 1.186 10 Y CA -0.081 57.637 58.100 -0.637 0.000 1.467 10 Y CB 0.206 38.436 38.460 -0.384 0.000 1.262 10 Y HN 0.718 nan 8.280 nan 0.000 0.550 11 C N 10.817 129.675 119.300 -0.736 0.000 2.239 11 C HA 0.403 4.863 4.460 0.000 0.000 0.323 11 C C -1.075 173.361 174.990 -0.923 0.000 1.205 11 C CA -2.321 56.390 59.018 -0.512 0.000 1.584 11 C CB -0.014 27.639 27.740 -0.145 0.000 2.201 11 C HN 0.831 nan 8.230 nan 0.000 0.475 12 P HA -0.155 nan 4.420 nan 0.000 0.223 12 P C 0.843 177.866 177.300 -0.462 0.000 1.144 12 P CA 1.610 64.350 63.100 -0.600 0.000 0.783 12 P CB 0.029 31.438 31.700 -0.484 0.000 0.771 13 H N -1.026 117.930 119.070 -0.190 0.000 2.300 13 H HA 0.067 4.623 4.556 0.000 0.000 0.312 13 H C 2.376 177.634 175.328 -0.117 0.000 1.057 13 H CA 0.604 56.590 56.048 -0.103 0.000 1.380 13 H CB -1.156 28.569 29.762 -0.061 0.000 1.424 13 H HN 0.140 nan 8.280 nan 0.000 0.534 14 C N 0.958 120.239 119.300 -0.032 0.000 2.411 14 C HA -0.124 4.336 4.460 0.000 0.000 0.279 14 C C 1.383 176.314 174.990 -0.099 0.000 1.288 14 C CA 1.034 60.013 59.018 -0.066 0.000 1.764 14 C CB -1.079 26.607 27.740 -0.090 0.000 1.974 14 C HN 0.715 nan 8.230 nan 0.000 0.498 15 N N 1.092 119.651 118.700 -0.236 0.000 2.815 15 N HA -0.163 4.577 4.740 0.000 0.000 0.248 15 N C -0.477 175.007 175.510 -0.044 0.000 1.110 15 N CA 1.512 54.458 53.050 -0.175 0.000 0.699 15 N CB -1.135 37.364 38.487 0.021 0.000 1.040 15 N HN 0.914 nan 8.380 nan 0.000 0.555 16 E N -1.391 118.691 120.200 -0.197 0.000 2.388 16 E HA 0.197 4.547 4.350 0.000 0.000 0.282 16 E C -1.323 175.325 176.600 0.080 0.000 1.026 16 E CA -0.810 55.647 56.400 0.095 0.000 0.820 16 E CB 0.371 30.122 29.700 0.085 0.000 1.226 16 E HN 0.151 nan 8.360 nan 0.000 0.432 17 H N 1.159 120.301 119.070 0.119 0.000 3.034 17 H HA 0.226 4.782 4.556 0.000 0.000 0.324 17 H C -0.400 174.978 175.328 0.085 0.000 1.015 17 H CA 1.042 57.169 56.048 0.132 0.000 1.429 17 H CB 0.696 30.549 29.762 0.153 0.000 1.429 17 H HN 0.391 nan 8.280 nan 0.000 0.585 18 Q N 0.956 120.850 119.800 0.158 0.000 2.630 18 Q HA 0.160 4.500 4.340 0.000 0.000 0.295 18 Q C -0.875 175.180 176.000 0.090 0.000 0.944 18 Q CA -0.952 54.894 55.803 0.071 0.000 0.766 18 Q CB 2.419 31.123 28.738 -0.056 0.000 1.471 18 Q HN 0.687 nan 8.270 nan 0.000 0.416 19 E N 1.191 121.400 120.200 0.015 0.000 2.299 19 E HA 0.069 4.419 4.350 0.000 0.000 0.272 19 E C -1.113 175.425 176.600 -0.103 0.000 1.043 19 E CA 0.256 56.661 56.400 0.010 0.000 0.895 19 E CB 0.440 30.142 29.700 0.004 0.000 1.011 19 E HN 0.380 nan 8.360 nan 0.000 0.432 20 H N 2.279 121.222 119.070 -0.212 0.000 2.651 20 H HA 0.328 4.885 4.556 0.000 0.000 0.353 20 H C -0.564 174.620 175.328 -0.241 0.000 1.178 20 H CA -0.679 55.240 56.048 -0.215 0.000 1.224 20 H CB 1.407 31.023 29.762 -0.243 0.000 1.702 20 H HN 0.462 nan 8.280 nan 0.000 0.550 21 E N 1.386 121.568 120.200 -0.029 0.000 2.210 21 E HA 0.394 4.744 4.350 0.000 0.000 0.266 21 E C -1.341 175.208 176.600 -0.085 0.000 0.883 21 E CA -0.788 55.572 56.400 -0.065 0.000 0.761 21 E CB 1.619 31.276 29.700 -0.071 0.000 1.156 21 E HN 0.289 nan 8.360 nan 0.000 0.412 22 V N 4.148 124.006 119.914 -0.094 0.000 2.427 22 V HA 0.383 4.503 4.120 0.000 0.000 0.286 22 V C -0.017 175.867 176.094 -0.349 0.000 1.034 22 V CA -0.407 61.797 62.300 -0.158 0.000 0.893 22 V CB 1.382 33.286 31.823 0.134 0.000 0.982 22 V HN 0.691 nan 8.190 nan 0.000 0.452 23 E N 3.765 123.773 120.200 -0.321 0.000 2.340 23 E HA 0.462 4.812 4.350 0.000 0.000 0.273 23 E C -1.172 175.323 176.600 -0.176 0.000 0.891 23 E CA -0.960 55.232 56.400 -0.346 0.000 0.757 23 E CB 2.164 31.718 29.700 -0.243 0.000 1.231 23 E HN 0.580 nan 8.360 nan 0.000 0.439 24 K N 1.750 122.091 120.400 -0.099 0.000 2.276 24 K HA 0.213 4.533 4.320 0.000 0.000 0.283 24 K C -0.505 176.069 176.600 -0.044 0.000 1.044 24 K CA -0.523 55.760 56.287 -0.006 0.000 0.944 24 K CB 1.396 33.936 32.500 0.066 0.000 1.012 24 K HN 0.277 nan 8.250 nan 0.000 0.472 25 V N 5.062 124.951 119.914 -0.041 0.000 2.434 25 V HA -0.053 4.067 4.120 0.000 0.000 0.281 25 V C 0.705 176.784 176.094 -0.025 0.000 1.005 25 V CA 0.394 62.673 62.300 -0.034 0.000 1.089 25 V CB -0.539 31.269 31.823 -0.025 0.000 0.978 25 V HN 0.625 nan 8.190 nan 0.000 0.474 26 R N 3.417 123.901 120.500 -0.026 0.000 2.390 26 R HA 0.313 4.653 4.340 0.000 0.000 0.291 26 R C 0.399 176.691 176.300 -0.013 0.000 1.070 26 R CA -0.333 55.756 56.100 -0.019 0.000 1.014 26 R CB 0.727 31.013 30.300 -0.023 0.000 1.007 26 R HN 0.675 nan 8.270 nan 0.000 0.466 27 S N 1.082 116.777 115.700 -0.009 0.000 2.549 27 S HA 0.105 4.575 4.470 0.000 0.000 0.286 27 S C 0.508 175.106 174.600 -0.003 0.000 1.314 27 S CA -0.450 57.747 58.200 -0.004 0.000 1.062 27 S CB 1.113 64.311 63.200 -0.002 0.000 0.865 27 S HN 0.711 nan 8.310 nan 0.000 0.498 28 G N 1.891 110.691 108.800 0.001 0.000 2.476 28 G HA2 0.406 4.366 3.960 0.000 0.000 0.269 28 G HA3 0.406 4.366 3.960 0.000 0.000 0.269 28 G C -0.249 174.653 174.900 0.004 0.000 1.195 28 G CA -0.649 44.452 45.100 0.002 0.000 0.843 28 G HN 0.648 nan 8.290 nan 0.000 0.545 29 R N 0.599 121.101 120.500 0.002 0.000 2.441 29 R HA 0.203 4.543 4.340 0.000 0.000 0.284 29 R C 0.318 176.621 176.300 0.006 0.000 1.070 29 R CA -0.285 55.817 56.100 0.003 0.000 1.047 29 R CB 0.562 30.862 30.300 -0.000 0.000 1.016 29 R HN 0.609 nan 8.270 nan 0.000 0.477 30 Q N 0.715 120.519 119.800 0.006 0.000 2.299 30 Q HA 0.078 4.418 4.340 0.000 0.000 0.246 30 Q C 0.874 176.877 176.000 0.006 0.000 0.935 30 Q CA 0.026 55.834 55.803 0.009 0.000 0.887 30 Q CB 1.593 30.337 28.738 0.010 0.000 1.223 30 Q HN 0.791 nan 8.270 nan 0.000 0.439 31 T N -2.509 112.050 114.554 0.008 0.000 3.044 31 T HA 0.153 4.503 4.350 0.000 0.000 0.255 31 T C 1.242 175.942 174.700 -0.001 0.000 1.073 31 T CA 0.420 62.522 62.100 0.005 0.000 1.125 31 T CB 0.030 68.903 68.868 0.009 0.000 0.908 31 T HN 0.949 nan 8.240 nan 0.000 0.480 32 G N 1.527 110.327 108.800 -0.001 0.000 2.160 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 32 G C 0.442 175.332 174.900 -0.017 0.000 1.008 32 G CA 0.508 45.600 45.100 -0.013 0.000 0.724 32 G HN 0.566 nan 8.290 nan 0.000 0.514 33 M N -1.320 118.280 119.600 -0.000 0.000 2.347 33 M HA 0.280 4.760 4.480 0.000 0.000 0.324 33 M C 0.853 177.171 176.300 0.029 0.000 1.028 33 M CA -0.254 55.050 55.300 0.005 0.000 0.988 33 M CB 0.594 33.200 32.600 0.011 0.000 1.528 33 M HN 0.002 nan 8.290 nan 0.000 0.550 34 K N 0.056 120.480 120.400 0.040 0.000 2.149 34 K HA -0.022 4.298 4.320 0.000 0.000 0.245 34 K C 0.382 177.053 176.600 0.118 0.000 1.024 34 K CA -0.014 56.330 56.287 0.094 0.000 0.899 34 K CB 0.310 32.871 32.500 0.101 0.000 1.038 34 K HN 0.192 nan 8.250 nan 0.000 0.496 35 W N 1.923 123.234 121.300 0.018 0.000 2.335 35 W HA -0.229 4.431 4.660 0.000 0.000 0.311 35 W C 1.503 178.043 176.519 0.035 0.000 1.213 35 W CA 1.324 58.683 57.345 0.023 0.000 1.274 35 W CB -0.319 29.158 29.460 0.029 0.000 1.148 35 W HN 0.597 nan 8.180 nan 0.000 0.498 36 I N 1.541 122.099 120.570 -0.020 0.000 2.264 36 I HA -0.329 3.841 4.170 0.000 0.000 0.248 36 I C 1.911 177.851 176.117 -0.294 0.000 1.111 36 I CA 2.218 63.355 61.300 -0.272 0.000 1.382 36 I CB -0.692 37.354 38.000 0.077 0.000 1.060 36 I HN 0.010 nan 8.210 nan 0.000 0.418 37 D N 0.227 120.522 120.400 -0.176 0.000 2.144 37 D HA -0.151 4.489 4.640 0.000 0.000 0.200 37 D C 2.249 178.387 176.300 -0.270 0.000 0.978 37 D CA 1.069 54.958 54.000 -0.184 0.000 0.833 37 D CB -0.236 40.507 40.800 -0.094 0.000 0.961 37 D HN 0.469 nan 8.370 nan 0.000 0.470 38 R N 0.573 120.902 120.500 -0.285 0.000 2.148 38 R HA -0.042 4.298 4.340 0.000 0.000 0.223 38 R C 2.270 178.338 176.300 -0.387 0.000 1.088 38 R CA 0.488 56.424 56.100 -0.274 0.000 0.985 38 R CB -0.202 29.987 30.300 -0.186 0.000 0.880 38 R HN 0.259 nan 8.270 nan 0.000 0.451 39 Q N 1.239 120.676 119.800 -0.605 0.000 2.172 39 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 39 Q C 2.166 177.786 176.000 -0.634 0.000 0.964 39 Q CA 0.993 56.451 55.803 -0.576 0.000 0.855 39 Q CB 0.155 28.402 28.738 -0.819 0.000 0.918 39 Q HN 0.214 nan 8.270 nan 0.000 0.444 40 R N 0.411 120.371 120.500 -0.900 0.000 2.062 40 R HA -0.154 4.186 4.340 0.000 0.000 0.231 40 R C 1.878 177.726 176.300 -0.753 0.000 1.136 40 R CA 1.860 57.075 56.100 -1.475 0.000 0.948 40 R CB -0.033 29.639 30.300 -1.048 0.000 0.845 40 R HN 0.301 nan 8.270 nan 0.000 0.430 41 E N -0.064 119.862 120.200 -0.457 0.000 2.038 41 E HA -0.234 4.116 4.350 0.000 0.000 0.195 41 E C 2.278 178.742 176.600 -0.227 0.000 1.000 41 E CA 1.200 57.433 56.400 -0.279 0.000 0.803 41 E CB -0.159 29.422 29.700 -0.197 0.000 0.750 41 E HN 0.285 nan 8.360 nan 0.000 0.448 42 R N 0.600 120.967 120.500 -0.222 0.000 2.080 42 R HA -0.132 4.208 4.340 0.000 0.000 0.236 42 R C 1.599 177.834 176.300 -0.109 0.000 1.137 42 R CA 1.617 57.632 56.100 -0.141 0.000 0.943 42 R CB -0.113 30.114 30.300 -0.122 0.000 0.846 42 R HN 0.107 nan 8.270 nan 0.000 0.431 43 N N -0.120 118.501 118.700 -0.132 0.000 2.461 43 N HA 0.005 4.745 4.740 0.000 0.000 0.188 43 N C -0.471 175.027 175.510 -0.020 0.000 1.134 43 N CA 0.368 53.398 53.050 -0.033 0.000 0.878 43 N CB 0.548 39.087 38.487 0.087 0.000 0.972 43 N HN -0.036 nan 8.380 nan 0.000 0.456 44 S N -0.184 115.455 115.700 -0.101 0.000 2.465 44 S HA 0.660 5.130 4.470 0.000 0.000 0.279 44 S C 0.738 175.318 174.600 -0.034 0.000 1.201 44 S CA -0.622 57.547 58.200 -0.051 0.000 1.053 44 S CB 1.503 64.639 63.200 -0.107 0.000 0.953 44 S HN 0.392 nan 8.310 nan 0.000 0.488 45 G N 2.045 110.842 108.800 -0.005 0.000 3.137 45 G HA2 0.570 4.530 3.960 0.000 0.000 0.196 45 G HA3 0.570 4.530 3.960 0.000 0.000 0.196 45 G C -0.645 174.255 174.900 0.001 0.000 1.135 45 G CA -0.847 44.249 45.100 -0.006 0.000 0.803 45 G HN 0.610 nan 8.290 nan 0.000 0.619 46 I N 1.876 122.447 120.570 0.002 0.000 2.692 46 I HA 0.388 4.558 4.170 0.000 0.000 0.284 46 I C 1.310 177.432 176.117 0.009 0.000 1.159 46 I CA 1.341 62.644 61.300 0.004 0.000 1.423 46 I CB 0.313 38.315 38.000 0.003 0.000 1.380 46 I HN 1.120 nan 8.210 nan 0.000 0.580 47 G N 4.996 113.801 108.800 0.008 0.000 2.698 47 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 47 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 47 G C -0.200 174.710 174.900 0.017 0.000 1.352 47 G CA -0.223 44.884 45.100 0.011 0.000 0.879 47 G HN 0.877 nan 8.290 nan 0.000 0.567 48 N N 0.561 119.272 118.700 0.018 0.000 2.345 48 N HA 0.247 4.987 4.740 0.000 0.000 0.243 48 N C 0.333 175.866 175.510 0.038 0.000 1.246 48 N CA 0.813 53.877 53.050 0.024 0.000 0.863 48 N CB 0.379 38.876 38.487 0.017 0.000 1.096 48 N HN 0.434 nan 8.380 nan 0.000 0.446 49 D N 2.427 122.861 120.400 0.058 0.000 2.615 49 D HA 0.214 4.854 4.640 0.000 0.000 0.236 49 D C 1.299 177.665 176.300 0.109 0.000 1.233 49 D CA 0.443 54.506 54.000 0.104 0.000 0.829 49 D CB -0.352 40.535 40.800 0.145 0.000 1.024 49 D HN 0.751 nan 8.370 nan 0.000 0.490 50 G N 2.996 111.820 108.800 0.040 0.000 2.660 50 G HA2 -0.474 3.486 3.960 0.000 0.000 0.321 50 G HA3 -0.474 3.486 3.960 0.000 0.000 0.321 50 G C 1.274 176.126 174.900 -0.079 0.000 1.246 50 G CA 1.034 46.124 45.100 -0.015 0.000 1.000 50 G HN 0.437 nan 8.290 nan 0.000 0.550 51 K N 0.027 120.294 120.400 -0.221 0.000 2.147 51 K HA 0.094 4.414 4.320 0.000 0.000 0.205 51 K C 2.249 178.632 176.600 -0.361 0.000 1.049 51 K CA 2.164 58.238 56.287 -0.355 0.000 0.936 51 K CB -0.321 31.844 32.500 -0.559 0.000 0.722 51 K HN 0.440 nan 8.250 nan 0.000 0.446 52 F N 1.697 121.633 119.950 -0.022 0.000 2.816 52 F HA 0.076 4.603 4.527 0.000 0.000 0.302 52 F C 1.388 177.175 175.800 -0.022 0.000 1.178 52 F CA 0.025 58.007 58.000 -0.029 0.000 1.421 52 F CB 0.320 39.293 39.000 -0.044 0.000 1.114 52 F HN -0.004 nan 8.300 nan 0.000 0.573 53 S N -0.982 114.766 115.700 0.080 0.000 2.539 53 S HA 0.125 4.595 4.470 0.000 0.000 0.221 53 S C 0.758 175.372 174.600 0.023 0.000 0.987 53 S CA -0.291 57.941 58.200 0.054 0.000 0.929 53 S CB 0.096 63.319 63.200 0.037 0.000 0.832 53 S HN 0.169 nan 8.310 nan 0.000 0.492 54 K N 1.499 121.902 120.400 0.005 0.000 2.102 54 K HA 0.521 4.841 4.320 0.000 0.000 0.244 54 K C -0.244 176.361 176.600 0.009 0.000 1.021 54 K CA -0.465 55.819 56.287 -0.006 0.000 0.913 54 K CB 1.030 33.511 32.500 -0.031 0.000 1.062 54 K HN 0.092 nan 8.250 nan 0.000 0.485 55 V N -1.792 118.124 119.914 0.005 0.000 3.007 55 V HA 0.376 4.496 4.120 0.000 0.000 0.311 55 V C -2.594 173.503 176.094 0.005 0.000 1.120 55 V CA -2.350 59.955 62.300 0.009 0.000 0.980 55 V CB 0.858 32.686 31.823 0.009 0.000 1.033 55 V HN 0.636 nan 8.190 nan 0.000 0.429 56 P HA 0.032 nan 4.420 nan 0.000 0.247 56 P C 1.269 178.571 177.300 0.003 0.000 1.103 56 P CA 1.504 64.607 63.100 0.006 0.000 0.797 56 P CB -0.128 31.576 31.700 0.007 0.000 0.710 57 G N 2.541 111.342 108.800 0.001 0.000 2.875 57 G HA2 0.075 4.035 3.960 0.000 0.000 0.220 57 G HA3 0.075 4.035 3.960 0.000 0.000 0.220 57 G C 0.705 175.605 174.900 -0.000 0.000 1.293 57 G CA 0.967 46.067 45.100 -0.000 0.000 0.789 57 G HN 0.944 nan 8.290 nan 0.000 0.677 58 G N -2.276 106.524 108.800 -0.000 0.000 2.399 58 G HA2 0.421 4.381 3.960 0.000 0.000 0.256 58 G HA3 0.421 4.381 3.960 0.000 0.000 0.256 58 G C -2.303 172.596 174.900 -0.001 0.000 1.236 58 G CA 0.146 45.246 45.100 -0.001 0.000 0.914 58 G HN 0.385 nan 8.290 nan 0.000 0.482 59 D N 0.133 120.531 120.400 -0.002 0.000 2.819 59 D HA 0.554 5.194 4.640 0.000 0.000 0.232 59 D C -0.696 175.602 176.300 -0.003 0.000 1.160 59 D CA -0.493 53.505 54.000 -0.004 0.000 0.858 59 D CB 2.736 43.533 40.800 -0.005 0.000 1.610 59 D HN 0.363 nan 8.370 nan 0.000 0.481 60 K N 1.748 122.145 120.400 -0.004 0.000 2.118 60 K HA 0.327 4.647 4.320 0.000 0.000 0.264 60 K C -1.362 175.235 176.600 -0.005 0.000 1.000 60 K CA -1.429 54.856 56.287 -0.004 0.000 0.929 60 K CB 0.820 33.317 32.500 -0.004 0.000 1.021 60 K HN 0.048 nan 8.250 nan 0.000 0.463 61 P HA -0.093 nan 4.420 nan 0.000 0.218 61 P C -0.554 176.742 177.300 -0.007 0.000 1.148 61 P CA 1.086 64.183 63.100 -0.004 0.000 0.822 61 P CB 0.315 32.015 31.700 -0.000 0.000 0.784 62 T N 0.278 114.826 114.554 -0.009 0.000 2.933 62 T HA 0.329 4.679 4.350 0.000 0.000 0.305 62 T C -0.395 174.290 174.700 -0.025 0.000 1.092 62 T CA -0.848 61.242 62.100 -0.017 0.000 1.008 62 T CB 2.494 71.356 68.868 -0.010 0.000 1.102 62 T HN -0.150 nan 8.240 nan 0.000 0.469 63 K N 1.795 122.170 120.400 -0.042 0.000 2.106 63 K HA 0.552 4.872 4.320 0.000 0.000 0.246 63 K C -0.029 176.519 176.600 -0.086 0.000 0.987 63 K CA -0.834 55.421 56.287 -0.053 0.000 0.904 63 K CB 1.676 34.143 32.500 -0.055 0.000 1.071 63 K HN 0.442 nan 8.250 nan 0.000 0.453 64 K N 0.636 120.982 120.400 -0.090 0.000 2.090 64 K HA 0.178 4.498 4.320 0.000 0.000 0.250 64 K C -0.052 176.407 176.600 -0.234 0.000 1.004 64 K CA -0.320 55.882 56.287 -0.142 0.000 0.919 64 K CB 0.655 33.111 32.500 -0.074 0.000 1.045 64 K HN 0.356 nan 8.250 nan 0.000 0.471 65 T N 1.676 115.973 114.554 -0.428 0.000 2.853 65 T HA -0.034 4.316 4.350 0.000 0.000 0.298 65 T C -0.451 174.086 174.700 -0.271 0.000 0.978 65 T CA 0.427 62.206 62.100 -0.535 0.000 1.152 65 T CB 0.033 68.187 68.868 -1.189 0.000 0.914 65 T HN 0.386 nan 8.240 nan 0.000 0.539 66 D N 4.785 125.076 120.400 -0.183 0.000 2.458 66 D HA 0.402 5.042 4.640 0.000 0.000 0.258 66 D C -0.548 175.707 176.300 -0.075 0.000 1.134 66 D CA -0.347 53.600 54.000 -0.089 0.000 0.915 66 D CB -0.105 40.657 40.800 -0.064 0.000 1.028 66 D HN 0.360 nan 8.370 nan 0.000 0.508 67 L N 1.302 122.482 121.223 -0.072 0.000 2.286 67 L HA 0.610 4.950 4.340 0.000 0.000 0.265 67 L C 0.313 177.078 176.870 -0.176 0.000 1.012 67 L CA -1.103 53.648 54.840 -0.148 0.000 0.818 67 L CB 1.978 43.870 42.059 -0.279 0.000 1.337 67 L HN -0.106 nan 8.230 nan 0.000 0.438 68 K N 0.707 120.938 120.400 -0.283 0.000 2.345 68 K HA 0.498 4.818 4.320 0.000 0.000 0.255 68 K C -1.841 174.550 176.600 -0.348 0.000 0.934 68 K CA -0.617 55.555 56.287 -0.192 0.000 0.801 68 K CB 1.929 34.370 32.500 -0.098 0.000 1.137 68 K HN 0.289 nan 8.250 nan 0.000 0.424 69 Y N 1.870 122.077 120.300 -0.155 0.000 2.342 69 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 69 Y C 0.172 176.120 175.900 0.080 0.000 0.965 69 Y CA -0.748 57.283 58.100 -0.115 0.000 1.159 69 Y CB 1.211 39.435 38.460 -0.394 0.000 1.157 69 Y HN 0.206 nan 8.280 nan 0.000 0.486 70 R N 2.090 122.707 120.500 0.195 0.000 2.295 70 R HA 0.365 4.705 4.340 0.000 0.000 0.324 70 R C -0.786 175.529 176.300 0.026 0.000 0.968 70 R CA -0.716 55.467 56.100 0.138 0.000 0.837 70 R CB 1.407 31.718 30.300 0.019 0.000 1.133 70 R HN 0.766 nan 8.270 nan 0.000 0.450 71 C N 3.023 122.275 119.300 -0.080 0.000 2.633 71 C HA 0.095 4.555 4.460 0.000 0.000 0.415 71 C C 1.966 176.790 174.990 -0.277 0.000 1.393 71 C CA 0.066 58.795 59.018 -0.482 0.000 1.700 71 C CB -0.483 27.104 27.740 -0.254 0.000 2.541 71 C HN 1.023 nan 8.230 nan 0.000 0.603 72 G N 2.954 111.573 108.800 -0.303 0.000 2.650 72 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 72 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 72 G C 1.357 176.189 174.900 -0.113 0.000 1.136 72 G CA 0.835 45.841 45.100 -0.157 0.000 0.789 72 G HN 0.910 nan 8.290 nan 0.000 0.536 73 E N -0.772 119.352 120.200 -0.126 0.000 2.332 73 E HA -0.027 4.323 4.350 0.000 0.000 0.202 73 E C 2.173 178.732 176.600 -0.067 0.000 0.877 73 E CA 0.670 57.021 56.400 -0.081 0.000 0.979 73 E CB 0.122 29.782 29.700 -0.068 0.000 0.969 73 E HN 0.383 nan 8.360 nan 0.000 0.495 74 C N -1.076 118.179 119.300 -0.075 0.000 2.799 74 C HA 0.582 5.042 4.460 0.000 0.000 0.267 74 C C 1.800 176.758 174.990 -0.053 0.000 1.257 74 C CA 0.356 59.342 59.018 -0.054 0.000 1.702 74 C CB -0.398 27.318 27.740 -0.039 0.000 1.934 74 C HN 0.557 nan 8.230 nan 0.000 0.594 75 G N 1.181 109.946 108.800 -0.060 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 0.023 174.907 174.900 -0.026 0.000 0.975 75 G CA 0.684 45.756 45.100 -0.047 0.000 0.648 75 G HN 0.736 nan 8.290 nan 0.000 0.538 76 K N 0.851 121.241 120.400 -0.016 0.000 2.249 76 K HA 0.649 4.969 4.320 0.000 0.000 0.280 76 K C 0.585 177.284 176.600 0.164 0.000 1.033 76 K CA 0.193 56.475 56.287 -0.008 0.000 0.946 76 K CB 1.417 33.797 32.500 -0.199 0.000 1.005 76 K HN 0.428 nan 8.250 nan 0.000 0.469 77 A N 2.809 125.733 122.820 0.173 0.000 2.269 77 A HA 0.476 4.796 4.320 0.000 0.000 0.319 77 A C -0.726 177.108 177.584 0.418 0.000 1.110 77 A CA -0.545 51.654 52.037 0.269 0.000 0.847 77 A CB 0.579 19.659 19.000 0.133 0.000 1.161 77 A HN 0.946 nan 8.150 nan 0.000 0.497 78 H N -0.707 118.520 119.070 0.262 0.000 2.980 78 H HA 0.672 5.228 4.556 0.000 0.000 0.367 78 H C -1.999 173.471 175.328 0.237 0.000 1.206 78 H CA -0.978 55.194 56.048 0.207 0.000 1.126 78 H CB 0.590 30.388 29.762 0.060 0.000 1.838 78 H HN 0.502 nan 8.280 nan 0.000 0.552 79 L N 1.588 122.884 121.223 0.121 0.000 2.344 79 L HA 0.650 4.990 4.340 0.000 0.000 0.272 79 L C 0.386 177.327 176.870 0.119 0.000 1.035 79 L CA -0.866 54.042 54.840 0.114 0.000 0.807 79 L CB 1.553 43.683 42.059 0.117 0.000 1.237 79 L HN 0.506 nan 8.230 nan 0.000 0.442 80 R N 0.193 120.794 120.500 0.167 0.000 2.837 80 R HA 0.354 4.694 4.340 0.000 0.000 0.271 80 R C -0.978 175.428 176.300 0.177 0.000 0.993 80 R CA -1.018 55.162 56.100 0.133 0.000 0.931 80 R CB 2.112 32.425 30.300 0.022 0.000 1.206 80 R HN 0.542 nan 8.270 nan 0.000 0.474 81 E N 0.278 120.569 120.200 0.153 0.000 2.437 81 E HA 0.041 4.391 4.350 0.000 0.000 0.263 81 E C -0.012 176.731 176.600 0.238 0.000 1.030 81 E CA 0.280 56.775 56.400 0.158 0.000 0.934 81 E CB 0.771 30.554 29.700 0.140 0.000 0.943 81 E HN 0.638 nan 8.360 nan 0.000 0.444 82 G N 2.179 111.080 108.800 0.169 0.000 2.511 82 G HA2 0.479 4.439 3.960 0.000 0.000 0.316 82 G HA3 0.479 4.439 3.960 0.000 0.000 0.316 82 G C -1.510 173.524 174.900 0.224 0.000 1.210 82 G CA -0.716 44.450 45.100 0.109 0.000 0.969 82 G HN 0.632 nan 8.290 nan 0.000 0.492 83 W N -0.422 120.898 121.300 0.033 0.000 3.022 83 W HA 0.679 5.339 4.660 0.000 0.000 0.335 83 W C -0.206 176.318 176.519 0.008 0.000 1.133 83 W CA -1.623 55.733 57.345 0.017 0.000 1.219 83 W CB 1.063 30.530 29.460 0.012 0.000 1.409 83 W HN 0.471 nan 8.180 nan 0.000 0.507 84 R N 2.521 123.080 120.500 0.099 0.000 2.504 84 R HA 0.375 4.715 4.340 0.000 0.000 0.291 84 R C -0.336 175.977 176.300 0.023 0.000 0.974 84 R CA 0.808 56.916 56.100 0.014 0.000 1.077 84 R CB 0.208 30.541 30.300 0.056 0.000 0.926 84 R HN 0.638 nan 8.270 nan 0.000 0.407 85 A N 2.029 124.795 122.820 -0.090 0.000 2.466 85 A HA 0.405 4.725 4.320 0.000 0.000 0.284 85 A C 0.848 178.393 177.584 -0.064 0.000 1.049 85 A CA -0.435 51.565 52.037 -0.061 0.000 0.760 85 A CB 1.590 20.487 19.000 -0.172 0.000 1.274 85 A HN 0.784 nan 8.150 nan 0.000 0.412 86 G N 0.958 109.744 108.800 -0.023 0.000 2.450 86 G HA2 0.052 4.012 3.960 0.000 0.000 0.220 86 G HA3 0.052 4.012 3.960 0.000 0.000 0.220 86 G C 0.791 175.667 174.900 -0.040 0.000 1.130 86 G CA 1.310 46.394 45.100 -0.026 0.000 0.760 86 G HN 0.847 nan 8.290 nan 0.000 0.557 87 R N -1.634 118.838 120.500 -0.046 0.000 2.643 87 R HA 0.542 4.882 4.340 0.000 0.000 0.269 87 R C -2.401 173.846 176.300 -0.089 0.000 1.037 87 R CA -0.838 55.226 56.100 -0.059 0.000 0.894 87 R CB 1.380 31.658 30.300 -0.037 0.000 1.238 87 R HN 0.076 nan 8.270 nan 0.000 0.459 88 L N 2.667 123.810 121.223 -0.134 0.000 2.441 88 L HA 0.486 4.826 4.340 0.000 0.000 0.270 88 L C -1.399 175.286 176.870 -0.308 0.000 0.973 88 L CA -0.023 54.676 54.840 -0.236 0.000 0.842 88 L CB 1.915 43.781 42.059 -0.322 0.000 1.239 88 L HN 0.659 nan 8.230 nan 0.000 0.406 89 E N 4.217 124.242 120.200 -0.290 0.000 2.199 89 E HA 0.462 4.812 4.350 0.000 0.000 0.269 89 E C -1.335 175.091 176.600 -0.290 0.000 0.899 89 E CA -0.580 55.696 56.400 -0.207 0.000 0.772 89 E CB 1.787 31.454 29.700 -0.055 0.000 1.155 89 E HN 0.345 nan 8.360 nan 0.000 0.408 90 F N 1.253 121.224 119.950 0.035 0.000 2.375 90 F HA 0.208 4.735 4.527 0.000 0.000 0.333 90 F C 0.773 176.602 175.800 0.048 0.000 1.104 90 F CA -0.547 57.483 58.000 0.050 0.000 1.149 90 F CB 0.873 39.899 39.000 0.043 0.000 1.190 90 F HN 0.194 nan 8.300 nan 0.000 0.533 91 Q N 2.867 122.811 119.800 0.239 0.000 2.398 91 Q HA 0.335 4.675 4.340 0.000 0.000 0.251 91 Q C -0.626 175.464 176.000 0.150 0.000 0.999 91 Q CA -0.425 55.469 55.803 0.152 0.000 0.874 91 Q CB 1.199 30.003 28.738 0.111 0.000 1.215 91 Q HN 0.684 nan 8.270 nan 0.000 0.470 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 0.086 0.000 0.976 92 E CB 0.000 29.746 29.700 0.077 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440