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 1n8r_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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 Q N 1.552 121.341 119.800 -0.018 0.000 2.222 2 Q HA 0.816 5.156 4.340 0.000 0.000 0.252 2 Q C -1.407 174.573 176.000 -0.033 0.000 0.926 2 Q CA -0.337 55.444 55.803 -0.036 0.000 0.899 2 Q CB 2.359 31.093 28.738 -0.006 0.000 1.250 2 Q HN 0.869 nan 8.270 nan 0.000 0.441 3 M N 2.794 122.360 119.600 -0.056 0.000 2.294 3 M HA 0.304 4.784 4.480 0.000 0.000 0.280 3 M C -2.719 173.664 176.300 0.139 0.000 1.085 3 M CA -1.563 53.739 55.300 0.004 0.000 0.969 3 M CB 2.551 35.118 32.600 -0.055 0.000 1.770 3 M HN 0.195 nan 8.290 nan 0.000 0.485 4 P HA 0.028 nan 4.420 nan 0.000 0.265 4 P C -0.470 177.097 177.300 0.444 0.000 1.193 4 P CA 0.169 63.441 63.100 0.287 0.000 0.765 4 P CB 0.845 32.710 31.700 0.275 0.000 0.823 5 R N 3.963 124.676 120.500 0.356 0.000 2.092 5 R HA -0.032 4.308 4.340 0.000 0.000 0.231 5 R C 0.695 177.111 176.300 0.195 0.000 1.119 5 R CA 1.569 57.829 56.100 0.267 0.000 0.970 5 R CB 0.044 30.416 30.300 0.120 0.000 0.864 5 R HN 0.489 nan 8.270 nan 0.000 0.440 6 R N -1.028 119.595 120.500 0.206 0.000 2.750 6 R HA 0.453 4.793 4.340 0.000 0.000 0.281 6 R C -1.373 175.079 176.300 0.252 0.000 0.972 6 R CA -0.647 55.521 56.100 0.114 0.000 0.912 6 R CB 2.024 32.354 30.300 0.050 0.000 1.187 6 R HN 0.121 nan 8.270 nan 0.000 0.464 7 F N -1.574 118.466 119.950 0.150 0.000 2.740 7 F HA 0.328 4.855 4.527 0.000 0.000 0.312 7 F C -1.715 174.179 175.800 0.158 0.000 1.121 7 F CA -1.386 56.698 58.000 0.141 0.000 0.977 7 F CB 0.728 39.812 39.000 0.140 0.000 1.265 7 F HN 0.242 nan 8.300 nan 0.000 0.443 8 N N 1.844 120.738 118.700 0.323 0.000 2.513 8 N HA 0.506 5.246 4.740 0.000 0.000 0.268 8 N C -0.399 175.296 175.510 0.309 0.000 1.180 8 N CA 0.426 53.624 53.050 0.246 0.000 0.948 8 N CB 1.564 40.194 38.487 0.238 0.000 1.083 8 N HN 0.895 nan 8.380 nan 0.000 0.455 9 T N 0.605 115.166 114.554 0.010 0.000 2.770 9 T HA 0.105 4.455 4.350 0.000 0.000 0.323 9 T C -1.530 172.705 174.700 -0.775 0.000 1.683 9 T CA -0.674 61.242 62.100 -0.307 0.000 1.024 9 T CB 0.131 69.067 68.868 0.114 0.000 1.557 9 T HN 0.314 nan 8.240 nan 0.000 0.494 10 Y N 1.763 121.418 120.300 -1.075 0.000 2.620 10 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 10 Y C 0.242 175.940 175.900 -0.337 0.000 1.186 10 Y CA -0.205 57.563 58.100 -0.553 0.000 1.467 10 Y CB 0.206 38.596 38.460 -0.117 0.000 1.262 10 Y HN 0.690 nan 8.280 nan 0.000 0.550 11 C N 10.796 129.593 119.300 -0.839 0.000 2.271 11 C HA 0.339 4.799 4.460 0.000 0.000 0.323 11 C C -0.908 173.513 174.990 -0.948 0.000 1.245 11 C CA -2.100 56.563 59.018 -0.592 0.000 1.548 11 C CB 0.295 27.995 27.740 -0.067 0.000 2.214 11 C HN 0.830 nan 8.230 nan 0.000 0.477 12 P HA -0.209 nan 4.420 nan 0.000 0.217 12 P C 0.981 178.015 177.300 -0.443 0.000 1.148 12 P CA 1.798 64.569 63.100 -0.548 0.000 0.834 12 P CB 0.043 31.440 31.700 -0.505 0.000 0.783 13 H N -0.849 118.131 119.070 -0.149 0.000 2.266 13 H HA -0.002 4.554 4.556 0.000 0.000 0.308 13 H C 2.397 177.671 175.328 -0.090 0.000 1.057 13 H CA 0.973 56.974 56.048 -0.077 0.000 1.330 13 H CB -1.252 28.485 29.762 -0.042 0.000 1.400 13 H HN 0.187 nan 8.280 nan 0.000 0.503 14 C N 1.245 120.540 119.300 -0.007 0.000 2.419 14 C HA -0.086 4.374 4.460 0.000 0.000 0.283 14 C C 1.255 176.208 174.990 -0.062 0.000 1.373 14 C CA 0.738 59.736 59.018 -0.033 0.000 1.781 14 C CB -1.535 26.177 27.740 -0.046 0.000 1.886 14 C HN 0.690 nan 8.230 nan 0.000 0.520 15 N N 1.061 119.651 118.700 -0.185 0.000 2.783 15 N HA -0.168 4.572 4.740 0.000 0.000 0.247 15 N C -0.507 175.048 175.510 0.074 0.000 1.089 15 N CA 1.587 54.586 53.050 -0.085 0.000 0.690 15 N CB -1.181 37.347 38.487 0.069 0.000 0.991 15 N HN 0.924 nan 8.380 nan 0.000 0.552 16 E N -1.507 118.622 120.200 -0.118 0.000 2.392 16 E HA 0.195 4.545 4.350 0.000 0.000 0.281 16 E C -1.453 175.242 176.600 0.159 0.000 1.088 16 E CA -0.836 55.674 56.400 0.184 0.000 0.850 16 E CB 0.337 30.113 29.700 0.128 0.000 1.267 16 E HN 0.143 nan 8.360 nan 0.000 0.438 17 H N 0.936 120.100 119.070 0.158 0.000 2.975 17 H HA 0.331 4.887 4.556 0.000 0.000 0.303 17 H C -0.554 174.836 175.328 0.103 0.000 1.023 17 H CA 0.777 56.916 56.048 0.152 0.000 1.473 17 H CB 0.757 30.618 29.762 0.164 0.000 1.498 17 H HN 0.343 nan 8.280 nan 0.000 0.549 18 Q N 1.265 121.141 119.800 0.127 0.000 2.482 18 Q HA 0.161 4.501 4.340 0.000 0.000 0.286 18 Q C -0.805 175.239 176.000 0.073 0.000 1.007 18 Q CA -0.948 54.895 55.803 0.065 0.000 0.801 18 Q CB 2.562 31.284 28.738 -0.028 0.000 1.455 18 Q HN 0.668 nan 8.270 nan 0.000 0.398 19 E N 1.381 121.583 120.200 0.004 0.000 2.415 19 E HA 0.008 4.358 4.350 0.000 0.000 0.260 19 E C -1.141 175.369 176.600 -0.150 0.000 1.016 19 E CA 0.335 56.718 56.400 -0.028 0.000 0.924 19 E CB 0.407 30.091 29.700 -0.026 0.000 0.961 19 E HN 0.377 nan 8.360 nan 0.000 0.459 20 H N 2.563 121.465 119.070 -0.280 0.000 2.499 20 H HA 0.249 4.805 4.556 0.000 0.000 0.340 20 H C -0.525 174.611 175.328 -0.320 0.000 1.148 20 H CA -0.644 55.236 56.048 -0.279 0.000 1.215 20 H CB 1.392 30.968 29.762 -0.310 0.000 1.529 20 H HN 0.442 nan 8.280 nan 0.000 0.510 21 E N 2.752 122.894 120.200 -0.097 0.000 2.145 21 E HA 0.298 4.648 4.350 0.000 0.000 0.270 21 E C -1.069 175.468 176.600 -0.105 0.000 0.906 21 E CA -0.758 55.581 56.400 -0.101 0.000 0.761 21 E CB 1.190 30.830 29.700 -0.100 0.000 1.116 21 E HN 0.330 nan 8.360 nan 0.000 0.408 22 V N 4.557 124.426 119.914 -0.074 0.000 2.461 22 V HA 0.294 4.414 4.120 0.000 0.000 0.275 22 V C 0.204 176.095 176.094 -0.338 0.000 1.047 22 V CA -0.149 62.081 62.300 -0.117 0.000 0.955 22 V CB 1.149 33.127 31.823 0.259 0.000 0.988 22 V HN 0.683 nan 8.190 nan 0.000 0.471 23 E N 3.796 123.797 120.200 -0.332 0.000 2.314 23 E HA 0.429 4.779 4.350 0.000 0.000 0.272 23 E C -1.087 175.397 176.600 -0.193 0.000 0.884 23 E CA -0.956 55.222 56.400 -0.371 0.000 0.753 23 E CB 1.966 31.509 29.700 -0.261 0.000 1.213 23 E HN 0.594 nan 8.360 nan 0.000 0.432 24 K N 1.957 122.282 120.400 -0.125 0.000 2.339 24 K HA 0.185 4.505 4.320 0.000 0.000 0.286 24 K C -0.480 176.088 176.600 -0.053 0.000 1.050 24 K CA -0.448 55.832 56.287 -0.012 0.000 0.956 24 K CB 1.256 33.795 32.500 0.065 0.000 0.990 24 K HN 0.279 nan 8.250 nan 0.000 0.475 25 V N 5.325 125.212 119.914 -0.045 0.000 2.420 25 V HA -0.060 4.060 4.120 0.000 0.000 0.274 25 V C 0.718 176.795 176.094 -0.029 0.000 1.003 25 V CA 0.418 62.694 62.300 -0.039 0.000 1.092 25 V CB -0.719 31.088 31.823 -0.026 0.000 1.002 25 V HN 0.618 nan 8.190 nan 0.000 0.473 26 R N 3.493 123.974 120.500 -0.032 0.000 2.389 26 R HA 0.262 4.602 4.340 0.000 0.000 0.295 26 R C 0.571 176.860 176.300 -0.017 0.000 1.075 26 R CA -0.267 55.819 56.100 -0.025 0.000 1.005 26 R CB 0.578 30.861 30.300 -0.029 0.000 0.987 26 R HN 0.671 nan 8.270 nan 0.000 0.452 27 S N 0.942 116.634 115.700 -0.012 0.000 2.558 27 S HA 0.097 4.567 4.470 0.000 0.000 0.288 27 S C 0.490 175.086 174.600 -0.006 0.000 1.318 27 S CA -0.265 57.931 58.200 -0.007 0.000 1.056 27 S CB 1.022 64.219 63.200 -0.005 0.000 0.853 27 S HN 0.712 nan 8.310 nan 0.000 0.505 28 G N 1.481 110.279 108.800 -0.002 0.000 2.367 28 G HA2 0.479 4.439 3.960 0.000 0.000 0.314 28 G HA3 0.479 4.439 3.960 0.000 0.000 0.314 28 G C -0.466 174.434 174.900 0.001 0.000 1.130 28 G CA -0.744 44.355 45.100 -0.001 0.000 0.864 28 G HN 0.642 nan 8.290 nan 0.000 0.486 29 R N 1.005 121.504 120.500 -0.001 0.000 2.438 29 R HA 0.154 4.494 4.340 0.000 0.000 0.287 29 R C 0.280 176.581 176.300 0.002 0.000 1.077 29 R CA -0.216 55.884 56.100 -0.001 0.000 1.034 29 R CB 0.502 30.800 30.300 -0.004 0.000 0.993 29 R HN 0.571 nan 8.270 nan 0.000 0.459 30 Q N 1.031 120.832 119.800 0.002 0.000 2.327 30 Q HA 0.026 4.366 4.340 0.000 0.000 0.254 30 Q C 1.012 177.012 176.000 0.000 0.000 0.952 30 Q CA 0.240 56.046 55.803 0.004 0.000 0.884 30 Q CB 1.510 30.251 28.738 0.004 0.000 1.224 30 Q HN 0.787 nan 8.270 nan 0.000 0.422 31 T N -1.923 112.633 114.554 0.003 0.000 3.035 31 T HA 0.104 4.454 4.350 0.000 0.000 0.259 31 T C 1.273 175.969 174.700 -0.007 0.000 1.078 31 T CA 0.467 62.567 62.100 -0.000 0.000 1.132 31 T CB -0.011 68.860 68.868 0.006 0.000 0.900 31 T HN 0.939 nan 8.240 nan 0.000 0.480 32 G N 1.334 110.129 108.800 -0.009 0.000 2.160 32 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 32 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 32 G C 0.474 175.357 174.900 -0.028 0.000 1.008 32 G CA 0.587 45.673 45.100 -0.023 0.000 0.724 32 G HN 0.561 nan 8.290 nan 0.000 0.514 33 M N -1.423 118.170 119.600 -0.012 0.000 2.306 33 M HA 0.254 4.734 4.480 0.000 0.000 0.292 33 M C 0.972 177.281 176.300 0.015 0.000 1.018 33 M CA -0.247 55.050 55.300 -0.005 0.000 1.007 33 M CB 0.476 33.079 32.600 0.005 0.000 1.510 33 M HN 0.001 nan 8.290 nan 0.000 0.537 34 K N -0.001 120.412 120.400 0.022 0.000 2.234 34 K HA -0.099 4.221 4.320 0.000 0.000 0.251 34 K C 0.383 177.018 176.600 0.058 0.000 1.011 34 K CA 0.116 56.443 56.287 0.068 0.000 0.889 34 K CB 0.087 32.632 32.500 0.076 0.000 1.011 34 K HN 0.226 nan 8.250 nan 0.000 0.505 35 W N 1.646 122.965 121.300 0.032 0.000 2.363 35 W HA -0.163 4.497 4.660 0.000 0.000 0.296 35 W C 1.383 177.941 176.519 0.065 0.000 1.212 35 W CA 0.938 58.307 57.345 0.040 0.000 1.260 35 W CB -0.204 29.280 29.460 0.039 0.000 1.131 35 W HN 0.566 nan 8.180 nan 0.000 0.530 36 I N 1.281 121.669 120.570 -0.305 0.000 2.394 36 I HA -0.258 3.912 4.170 0.000 0.000 0.251 36 I C 1.918 177.844 176.117 -0.318 0.000 1.136 36 I CA 1.915 62.947 61.300 -0.447 0.000 1.425 36 I CB -0.664 37.319 38.000 -0.029 0.000 1.079 36 I HN -0.060 nan 8.210 nan 0.000 0.425 37 D N 0.457 120.726 120.400 -0.219 0.000 2.097 37 D HA -0.146 4.494 4.640 0.000 0.000 0.197 37 D C 2.252 178.395 176.300 -0.262 0.000 0.984 37 D CA 1.196 55.083 54.000 -0.187 0.000 0.826 37 D CB -0.215 40.523 40.800 -0.102 0.000 0.973 37 D HN 0.437 nan 8.370 nan 0.000 0.460 38 R N 0.719 121.058 120.500 -0.268 0.000 2.115 38 R HA -0.060 4.280 4.340 0.000 0.000 0.226 38 R C 2.312 178.418 176.300 -0.324 0.000 1.100 38 R CA 0.570 56.527 56.100 -0.238 0.000 0.980 38 R CB -0.323 29.890 30.300 -0.146 0.000 0.875 38 R HN 0.275 nan 8.270 nan 0.000 0.445 39 Q N 1.523 121.020 119.800 -0.505 0.000 2.119 39 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 39 Q C 2.242 177.980 176.000 -0.438 0.000 0.972 39 Q CA 1.262 56.825 55.803 -0.399 0.000 0.847 39 Q CB 0.052 28.420 28.738 -0.616 0.000 0.903 39 Q HN 0.238 nan 8.270 nan 0.000 0.433 40 R N 0.186 120.185 120.500 -0.835 0.000 2.081 40 R HA -0.155 4.185 4.340 0.000 0.000 0.235 40 R C 1.879 177.654 176.300 -0.875 0.000 1.131 40 R CA 1.772 56.796 56.100 -1.793 0.000 0.960 40 R CB 0.010 29.532 30.300 -1.297 0.000 0.856 40 R HN 0.367 nan 8.270 nan 0.000 0.436 41 E N -0.166 119.734 120.200 -0.500 0.000 2.017 41 E HA -0.201 4.149 4.350 0.000 0.000 0.193 41 E C 2.248 178.707 176.600 -0.234 0.000 0.997 41 E CA 1.018 57.238 56.400 -0.301 0.000 0.804 41 E CB -0.124 29.452 29.700 -0.207 0.000 0.757 41 E HN 0.256 nan 8.360 nan 0.000 0.448 42 R N 0.600 120.979 120.500 -0.202 0.000 2.094 42 R HA -0.151 4.189 4.340 0.000 0.000 0.239 42 R C 1.790 178.048 176.300 -0.071 0.000 1.137 42 R CA 1.732 57.767 56.100 -0.108 0.000 0.943 42 R CB -0.141 30.117 30.300 -0.070 0.000 0.850 42 R HN 0.105 nan 8.270 nan 0.000 0.433 43 N N -0.184 118.473 118.700 -0.071 0.000 2.446 43 N HA -0.008 4.732 4.740 0.000 0.000 0.179 43 N C -0.202 175.321 175.510 0.022 0.000 1.054 43 N CA 0.427 53.502 53.050 0.041 0.000 0.905 43 N CB 0.348 38.981 38.487 0.243 0.000 0.973 43 N HN -0.043 nan 8.380 nan 0.000 0.448 44 S N -0.184 115.456 115.700 -0.101 0.000 2.499 44 S HA 0.619 5.089 4.470 0.000 0.000 0.275 44 S C 0.695 175.272 174.600 -0.038 0.000 1.257 44 S CA -0.414 57.747 58.200 -0.065 0.000 1.050 44 S CB 1.237 64.342 63.200 -0.159 0.000 0.937 44 S HN 0.413 nan 8.310 nan 0.000 0.490 45 G N 2.025 110.822 108.800 -0.005 0.000 3.003 45 G HA2 0.532 4.492 3.960 0.000 0.000 0.243 45 G HA3 0.532 4.492 3.960 0.000 0.000 0.243 45 G C -0.842 174.059 174.900 0.002 0.000 1.176 45 G CA -0.884 44.213 45.100 -0.005 0.000 0.812 45 G HN 0.610 nan 8.290 nan 0.000 0.584 46 I N 2.070 122.643 120.570 0.004 0.000 2.618 46 I HA 0.378 4.548 4.170 0.000 0.000 0.284 46 I C 1.266 177.390 176.117 0.010 0.000 1.146 46 I CA 1.561 62.864 61.300 0.005 0.000 1.425 46 I CB 0.138 38.141 38.000 0.004 0.000 1.383 46 I HN 1.179 nan 8.210 nan 0.000 0.562 47 G N 5.003 113.809 108.800 0.010 0.000 2.750 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.228 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.228 47 G C -0.167 174.745 174.900 0.019 0.000 1.367 47 G CA -0.308 44.800 45.100 0.013 0.000 0.871 47 G HN 0.903 nan 8.290 nan 0.000 0.560 48 N N 0.130 118.844 118.700 0.022 0.000 2.236 48 N HA 0.133 4.873 4.740 0.000 0.000 0.238 48 N C 0.497 176.035 175.510 0.047 0.000 1.244 48 N CA 1.079 54.147 53.050 0.030 0.000 0.848 48 N CB 0.287 38.789 38.487 0.025 0.000 1.094 48 N HN 0.469 nan 8.380 nan 0.000 0.448 49 D N 1.848 122.289 120.400 0.068 0.000 2.559 49 D HA 0.201 4.841 4.640 0.000 0.000 0.234 49 D C 1.252 177.631 176.300 0.131 0.000 1.226 49 D CA 0.563 54.637 54.000 0.122 0.000 0.830 49 D CB -0.297 40.597 40.800 0.156 0.000 1.028 49 D HN 0.748 nan 8.370 nan 0.000 0.492 50 G N 3.093 111.929 108.800 0.060 0.000 2.651 50 G HA2 -0.485 3.475 3.960 0.000 0.000 0.315 50 G HA3 -0.485 3.475 3.960 0.000 0.000 0.315 50 G C 1.318 176.204 174.900 -0.024 0.000 1.258 50 G CA 1.134 46.240 45.100 0.011 0.000 1.002 50 G HN 0.417 nan 8.290 nan 0.000 0.551 51 K N -0.189 120.135 120.400 -0.127 0.000 2.034 51 K HA -0.054 4.266 4.320 0.000 0.000 0.214 51 K C 2.378 178.882 176.600 -0.160 0.000 1.051 51 K CA 2.537 58.692 56.287 -0.221 0.000 0.931 51 K CB -0.601 31.637 32.500 -0.436 0.000 0.715 51 K HN 0.478 nan 8.250 nan 0.000 0.446 52 F N 1.849 121.789 119.950 -0.018 0.000 2.494 52 F HA -0.064 4.463 4.527 0.000 0.000 0.298 52 F C 1.792 177.580 175.800 -0.020 0.000 1.106 52 F CA 0.512 58.495 58.000 -0.027 0.000 1.452 52 F CB 0.089 39.064 39.000 -0.041 0.000 1.085 52 F HN 0.059 nan 8.300 nan 0.000 0.569 53 S N -0.884 114.893 115.700 0.128 0.000 2.575 53 S HA 0.060 4.530 4.470 0.000 0.000 0.215 53 S C 0.633 175.258 174.600 0.043 0.000 0.966 53 S CA -0.073 58.172 58.200 0.074 0.000 0.911 53 S CB -0.099 63.133 63.200 0.054 0.000 0.780 53 S HN 0.182 nan 8.310 nan 0.000 0.514 54 K N 1.704 122.124 120.400 0.034 0.000 2.098 54 K HA 0.467 4.787 4.320 0.000 0.000 0.257 54 K C -0.304 176.309 176.600 0.023 0.000 0.999 54 K CA -0.446 55.850 56.287 0.015 0.000 0.924 54 K CB 1.321 33.817 32.500 -0.007 0.000 1.028 54 K HN 0.076 nan 8.250 nan 0.000 0.466 55 V N -0.784 119.139 119.914 0.014 0.000 2.735 55 V HA 0.405 4.525 4.120 0.000 0.000 0.310 55 V C -2.487 173.613 176.094 0.010 0.000 1.061 55 V CA -2.414 59.895 62.300 0.015 0.000 0.913 55 V CB 0.865 32.695 31.823 0.012 0.000 1.005 55 V HN 0.658 nan 8.190 nan 0.000 0.428 56 P HA 0.008 nan 4.420 nan 0.000 0.251 56 P C 1.262 178.566 177.300 0.005 0.000 1.116 56 P CA 1.470 64.575 63.100 0.008 0.000 0.776 56 P CB -0.048 31.657 31.700 0.008 0.000 0.701 57 G N 2.442 111.244 108.800 0.004 0.000 2.777 57 G HA2 0.119 4.079 3.960 0.000 0.000 0.217 57 G HA3 0.119 4.079 3.960 0.000 0.000 0.217 57 G C 0.701 175.602 174.900 0.002 0.000 1.295 57 G CA 0.979 46.081 45.100 0.003 0.000 0.800 57 G HN 0.948 nan 8.290 nan 0.000 0.637 58 G N -2.145 106.656 108.800 0.002 0.000 2.399 58 G HA2 0.416 4.376 3.960 0.000 0.000 0.256 58 G HA3 0.416 4.376 3.960 0.000 0.000 0.256 58 G C -2.299 172.601 174.900 0.000 0.000 1.236 58 G CA 0.115 45.216 45.100 0.001 0.000 0.914 58 G HN 0.355 nan 8.290 nan 0.000 0.482 59 D N 0.150 120.549 120.400 -0.000 0.000 2.819 59 D HA 0.556 5.196 4.640 0.000 0.000 0.232 59 D C -0.807 175.492 176.300 -0.001 0.000 1.160 59 D CA -0.497 53.502 54.000 -0.002 0.000 0.858 59 D CB 2.608 43.407 40.800 -0.003 0.000 1.610 59 D HN 0.340 nan 8.370 nan 0.000 0.481 60 K N 2.206 122.605 120.400 -0.002 0.000 2.172 60 K HA 0.317 4.637 4.320 0.000 0.000 0.276 60 K C -1.408 175.190 176.600 -0.003 0.000 1.013 60 K CA -1.670 54.617 56.287 -0.001 0.000 0.913 60 K CB 0.951 33.450 32.500 -0.001 0.000 1.055 60 K HN 0.033 nan 8.250 nan 0.000 0.461 61 P HA -0.160 nan 4.420 nan 0.000 0.218 61 P C -0.450 176.847 177.300 -0.004 0.000 1.152 61 P CA 1.298 64.397 63.100 -0.001 0.000 0.857 61 P CB 0.233 31.934 31.700 0.002 0.000 0.787 62 T N 0.290 114.841 114.554 -0.005 0.000 2.912 62 T HA 0.351 4.701 4.350 0.000 0.000 0.299 62 T C -0.409 174.279 174.700 -0.020 0.000 1.052 62 T CA -0.832 61.260 62.100 -0.012 0.000 0.996 62 T CB 2.299 71.162 68.868 -0.007 0.000 1.070 62 T HN -0.173 nan 8.240 nan 0.000 0.465 63 K N 2.032 122.410 120.400 -0.036 0.000 2.098 63 K HA 0.504 4.824 4.320 0.000 0.000 0.258 63 K C 0.051 176.601 176.600 -0.083 0.000 0.973 63 K CA -0.723 55.534 56.287 -0.049 0.000 0.898 63 K CB 1.648 34.116 32.500 -0.052 0.000 1.057 63 K HN 0.461 nan 8.250 nan 0.000 0.447 64 K N 0.634 120.983 120.400 -0.085 0.000 2.107 64 K HA 0.162 4.482 4.320 0.000 0.000 0.251 64 K C -0.022 176.441 176.600 -0.228 0.000 1.012 64 K CA -0.210 55.998 56.287 -0.132 0.000 0.920 64 K CB 0.565 33.030 32.500 -0.059 0.000 1.033 64 K HN 0.367 nan 8.250 nan 0.000 0.478 65 T N 1.795 116.095 114.554 -0.422 0.000 2.853 65 T HA -0.030 4.320 4.350 0.000 0.000 0.298 65 T C -0.430 174.118 174.700 -0.254 0.000 0.978 65 T CA 0.334 62.117 62.100 -0.528 0.000 1.152 65 T CB 0.048 68.168 68.868 -1.248 0.000 0.914 65 T HN 0.406 nan 8.240 nan 0.000 0.539 66 D N 5.000 125.300 120.400 -0.167 0.000 2.458 66 D HA 0.404 5.044 4.640 0.000 0.000 0.258 66 D C -0.426 175.836 176.300 -0.063 0.000 1.134 66 D CA -0.372 53.583 54.000 -0.075 0.000 0.915 66 D CB -0.114 40.654 40.800 -0.054 0.000 1.028 66 D HN 0.357 nan 8.370 nan 0.000 0.508 67 L N 1.397 122.587 121.223 -0.055 0.000 2.256 67 L HA 0.634 4.974 4.340 0.000 0.000 0.261 67 L C 0.222 176.990 176.870 -0.171 0.000 1.022 67 L CA -1.149 53.612 54.840 -0.131 0.000 0.828 67 L CB 1.875 43.788 42.059 -0.244 0.000 1.374 67 L HN -0.037 nan 8.230 nan 0.000 0.436 68 K N 0.668 120.876 120.400 -0.321 0.000 2.507 68 K HA 0.443 4.763 4.320 0.000 0.000 0.252 68 K C -1.916 174.432 176.600 -0.419 0.000 0.943 68 K CA -0.581 55.563 56.287 -0.238 0.000 0.808 68 K CB 2.024 34.449 32.500 -0.124 0.000 1.142 68 K HN 0.293 nan 8.250 nan 0.000 0.426 69 Y N 2.141 122.356 120.300 -0.141 0.000 2.434 69 Y HA 0.303 4.853 4.550 0.000 0.000 0.341 69 Y C 0.296 176.268 175.900 0.119 0.000 0.965 69 Y CA -0.750 57.314 58.100 -0.059 0.000 1.205 69 Y CB 0.923 39.213 38.460 -0.283 0.000 1.121 69 Y HN 0.175 nan 8.280 nan 0.000 0.507 70 R N 2.123 122.714 120.500 0.151 0.000 2.265 70 R HA 0.382 4.722 4.340 0.000 0.000 0.319 70 R C -0.692 175.564 176.300 -0.072 0.000 1.006 70 R CA -0.627 55.515 56.100 0.070 0.000 0.880 70 R CB 1.395 31.678 30.300 -0.029 0.000 1.077 70 R HN 0.698 nan 8.270 nan 0.000 0.454 71 C N 2.450 121.637 119.300 -0.188 0.000 2.601 71 C HA 0.249 4.709 4.460 0.000 0.000 0.409 71 C C 2.054 176.865 174.990 -0.299 0.000 1.293 71 C CA -0.148 58.528 59.018 -0.571 0.000 2.101 71 C CB 0.158 27.615 27.740 -0.472 0.000 2.639 71 C HN 1.016 nan 8.230 nan 0.000 0.592 72 G N 2.093 110.710 108.800 -0.304 0.000 2.534 72 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 72 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 72 G C 1.373 176.201 174.900 -0.119 0.000 1.128 72 G CA 0.970 45.969 45.100 -0.168 0.000 0.784 72 G HN 0.905 nan 8.290 nan 0.000 0.542 73 E N -0.851 119.275 120.200 -0.123 0.000 2.332 73 E HA -0.032 4.318 4.350 0.000 0.000 0.202 73 E C 2.257 178.816 176.600 -0.069 0.000 0.877 73 E CA 0.565 56.918 56.400 -0.078 0.000 0.979 73 E CB -0.010 29.654 29.700 -0.061 0.000 0.969 73 E HN 0.322 nan 8.360 nan 0.000 0.495 74 C N -0.449 118.804 119.300 -0.078 0.000 2.533 74 C HA 0.454 4.914 4.460 0.000 0.000 0.272 74 C C 1.899 176.846 174.990 -0.072 0.000 1.371 74 C CA 0.897 59.878 59.018 -0.063 0.000 1.758 74 C CB -0.616 27.096 27.740 -0.047 0.000 1.972 74 C HN 0.622 nan 8.230 nan 0.000 0.522 75 G N 0.869 109.619 108.800 -0.083 0.000 2.184 75 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 75 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 75 G C -0.056 174.802 174.900 -0.070 0.000 0.975 75 G CA 0.552 45.607 45.100 -0.076 0.000 0.642 75 G HN 0.720 nan 8.290 nan 0.000 0.536 76 K N 0.951 121.307 120.400 -0.074 0.000 2.248 76 K HA 0.659 4.979 4.320 0.000 0.000 0.281 76 K C 0.606 177.257 176.600 0.085 0.000 1.054 76 K CA 0.191 56.418 56.287 -0.100 0.000 0.903 76 K CB 1.545 33.822 32.500 -0.372 0.000 1.077 76 K HN 0.437 nan 8.250 nan 0.000 0.474 77 A N 3.282 126.162 122.820 0.101 0.000 2.286 77 A HA 0.376 4.696 4.320 0.000 0.000 0.286 77 A C -0.529 177.295 177.584 0.401 0.000 1.097 77 A CA -0.461 51.712 52.037 0.226 0.000 0.821 77 A CB 0.395 19.452 19.000 0.095 0.000 1.076 77 A HN 0.930 nan 8.150 nan 0.000 0.490 78 H N -0.303 118.952 119.070 0.308 0.000 2.961 78 H HA 0.632 5.188 4.556 0.000 0.000 0.371 78 H C -1.976 173.531 175.328 0.298 0.000 1.190 78 H CA -0.980 55.230 56.048 0.272 0.000 1.138 78 H CB 0.561 30.417 29.762 0.157 0.000 1.816 78 H HN 0.496 nan 8.280 nan 0.000 0.551 79 L N 2.054 123.367 121.223 0.151 0.000 2.360 79 L HA 0.629 4.969 4.340 0.000 0.000 0.271 79 L C 0.459 177.428 176.870 0.165 0.000 1.057 79 L CA -0.812 54.116 54.840 0.147 0.000 0.803 79 L CB 1.364 43.502 42.059 0.132 0.000 1.207 79 L HN 0.524 nan 8.230 nan 0.000 0.445 80 R N 0.348 120.967 120.500 0.199 0.000 2.836 80 R HA 0.345 4.685 4.340 0.000 0.000 0.269 80 R C -1.007 175.404 176.300 0.185 0.000 1.010 80 R CA -1.044 55.141 56.100 0.140 0.000 0.930 80 R CB 2.011 32.299 30.300 -0.021 0.000 1.218 80 R HN 0.539 nan 8.270 nan 0.000 0.473 81 E N 0.453 120.749 120.200 0.159 0.000 2.452 81 E HA 0.033 4.383 4.350 0.000 0.000 0.261 81 E C -0.053 176.704 176.600 0.261 0.000 0.987 81 E CA 0.274 56.776 56.400 0.170 0.000 0.926 81 E CB 0.787 30.574 29.700 0.145 0.000 0.934 81 E HN 0.626 nan 8.360 nan 0.000 0.452 82 G N 2.826 111.735 108.800 0.181 0.000 2.462 82 G HA2 0.446 4.406 3.960 0.000 0.000 0.319 82 G HA3 0.446 4.406 3.960 0.000 0.000 0.319 82 G C -1.407 173.616 174.900 0.206 0.000 1.171 82 G CA -0.693 44.467 45.100 0.100 0.000 0.920 82 G HN 0.620 nan 8.290 nan 0.000 0.499 83 W N -0.086 121.235 121.300 0.035 0.000 3.032 83 W HA 0.657 5.317 4.660 0.000 0.000 0.335 83 W C -0.200 176.325 176.519 0.010 0.000 1.154 83 W CA -1.665 55.690 57.345 0.018 0.000 1.204 83 W CB 1.093 30.559 29.460 0.011 0.000 1.416 83 W HN 0.460 nan 8.180 nan 0.000 0.521 84 R N 2.585 123.149 120.500 0.107 0.000 2.483 84 R HA 0.358 4.698 4.340 0.000 0.000 0.329 84 R C -0.316 176.004 176.300 0.034 0.000 0.961 84 R CA 0.628 56.743 56.100 0.025 0.000 1.041 84 R CB -0.002 30.335 30.300 0.062 0.000 0.930 84 R HN 0.587 nan 8.270 nan 0.000 0.413 85 A N 2.412 125.177 122.820 -0.091 0.000 2.457 85 A HA 0.414 4.734 4.320 0.000 0.000 0.283 85 A C 1.064 178.609 177.584 -0.065 0.000 1.166 85 A CA -0.498 51.500 52.037 -0.065 0.000 0.740 85 A CB 1.514 20.406 19.000 -0.181 0.000 1.181 85 A HN 0.786 nan 8.150 nan 0.000 0.446 86 G N 1.265 110.051 108.800 -0.023 0.000 2.505 86 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 86 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 86 G C 0.856 175.733 174.900 -0.038 0.000 1.145 86 G CA 1.385 46.470 45.100 -0.024 0.000 0.761 86 G HN 0.805 nan 8.290 nan 0.000 0.571 87 R N -1.671 118.803 120.500 -0.043 0.000 2.740 87 R HA 0.610 4.950 4.340 0.000 0.000 0.273 87 R C -2.279 173.969 176.300 -0.087 0.000 0.998 87 R CA -0.878 55.188 56.100 -0.056 0.000 0.900 87 R CB 1.507 31.786 30.300 -0.035 0.000 1.223 87 R HN 0.097 nan 8.270 nan 0.000 0.466 88 L N 2.451 123.596 121.223 -0.130 0.000 2.446 88 L HA 0.446 4.786 4.340 0.000 0.000 0.268 88 L C -1.472 175.220 176.870 -0.297 0.000 0.975 88 L CA -0.018 54.681 54.840 -0.235 0.000 0.848 88 L CB 1.925 43.785 42.059 -0.331 0.000 1.225 88 L HN 0.652 nan 8.230 nan 0.000 0.410 89 E N 4.597 124.630 120.200 -0.277 0.000 2.165 89 E HA 0.408 4.758 4.350 0.000 0.000 0.266 89 E C -1.251 175.202 176.600 -0.244 0.000 0.889 89 E CA -0.567 55.723 56.400 -0.183 0.000 0.756 89 E CB 1.489 31.160 29.700 -0.049 0.000 1.131 89 E HN 0.325 nan 8.360 nan 0.000 0.411 90 F N 1.519 121.490 119.950 0.034 0.000 2.418 90 F HA 0.129 4.656 4.527 0.000 0.000 0.341 90 F C 0.995 176.823 175.800 0.048 0.000 1.120 90 F CA -0.331 57.699 58.000 0.050 0.000 1.232 90 F CB 0.653 39.678 39.000 0.041 0.000 1.175 90 F HN 0.220 nan 8.300 nan 0.000 0.569 91 Q N 3.328 123.262 119.800 0.224 0.000 2.465 91 Q HA 0.302 4.642 4.340 0.000 0.000 0.237 91 Q C -0.546 175.542 176.000 0.146 0.000 1.051 91 Q CA -0.381 55.510 55.803 0.146 0.000 0.874 91 Q CB 0.955 29.758 28.738 0.108 0.000 1.207 91 Q HN 0.706 nan 8.270 nan 0.000 0.508 92 E N 0.000 120.271 120.200 0.119 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 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440