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 1s5d_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.369 nan 4.420 nan 0.000 0.272 2 P C -0.046 177.257 177.300 0.006 0.000 1.223 2 P CA -0.353 62.751 63.100 0.007 0.000 0.784 2 P CB 1.034 32.744 31.700 0.016 0.000 0.923 3 Q N 0.440 120.241 119.800 0.001 0.000 2.247 3 Q HA 0.102 4.443 4.340 0.001 0.000 0.211 3 Q C -0.115 175.884 176.000 -0.002 0.000 0.861 3 Q CA 0.076 55.879 55.803 -0.000 0.000 0.949 3 Q CB 0.227 28.965 28.738 -0.002 0.000 1.115 3 Q HN 0.666 nan 8.270 nan 0.000 0.507 4 N N -1.756 116.942 118.700 -0.003 0.000 2.927 4 N HA 0.133 4.873 4.740 0.001 0.000 0.248 4 N C -0.141 175.363 175.510 -0.010 0.000 1.443 4 N CA -0.672 52.374 53.050 -0.007 0.000 0.870 4 N CB 0.255 38.736 38.487 -0.009 0.000 1.444 4 N HN -0.084 nan 8.380 nan 0.000 0.519 5 I N -0.393 120.167 120.570 -0.018 0.000 2.394 5 I HA -0.186 3.985 4.170 0.001 0.000 0.251 5 I C 0.970 177.070 176.117 -0.028 0.000 1.136 5 I CA 1.464 62.746 61.300 -0.029 0.000 1.425 5 I CB -0.072 37.903 38.000 -0.042 0.000 1.079 5 I HN 0.729 nan 8.210 nan 0.000 0.425 6 T N 0.508 115.049 114.554 -0.021 0.000 2.777 6 T HA -0.149 4.201 4.350 0.001 0.000 0.266 6 T C 1.419 176.113 174.700 -0.010 0.000 1.040 6 T CA 1.608 63.697 62.100 -0.018 0.000 1.141 6 T CB -0.270 68.589 68.868 -0.016 0.000 0.868 6 T HN 0.380 nan 8.240 nan 0.000 0.444 7 D N 0.892 121.288 120.400 -0.006 0.000 2.178 7 D HA 0.023 4.663 4.640 0.001 0.000 0.202 7 D C 2.032 178.338 176.300 0.011 0.000 0.974 7 D CA 0.370 54.368 54.000 -0.002 0.000 0.841 7 D CB -0.412 40.385 40.800 -0.005 0.000 0.953 7 D HN 0.252 nan 8.370 nan 0.000 0.478 8 L N 0.111 121.347 121.223 0.022 0.000 2.017 8 L HA -0.178 4.162 4.340 0.001 0.000 0.208 8 L C 2.444 179.386 176.870 0.120 0.000 1.073 8 L CA 1.309 56.190 54.840 0.068 0.000 0.745 8 L CB -0.247 41.838 42.059 0.044 0.000 0.894 8 L HN 0.090 nan 8.230 nan 0.000 0.432 9 c N -0.062 118.560 118.600 0.037 0.000 2.413 9 c HA -0.131 4.439 4.570 0.001 0.000 0.277 9 c C 2.980 177.115 174.090 0.075 0.000 1.265 9 c CA 0.836 57.173 56.329 0.014 0.000 1.752 9 c CB -1.111 41.366 42.510 -0.055 0.000 1.998 9 c HN 0.686 nan 8.230 nan 0.000 0.489 10 A N -0.338 122.502 122.820 0.034 0.000 2.172 10 A HA -0.095 4.226 4.320 0.001 0.000 0.216 10 A C 1.911 179.469 177.584 -0.043 0.000 1.154 10 A CA 1.182 53.221 52.037 0.003 0.000 0.701 10 A CB -0.541 18.453 19.000 -0.010 0.000 0.789 10 A HN 0.798 nan 8.150 nan 0.000 0.465 11 E N -1.617 118.547 120.200 -0.059 0.000 2.482 11 E HA -0.021 4.330 4.350 0.001 0.000 0.196 11 E C -0.778 175.485 176.600 -0.561 0.000 1.047 11 E CA 0.257 56.480 56.400 -0.295 0.000 0.869 11 E CB -0.004 29.480 29.700 -0.360 0.000 0.836 11 E HN 0.770 nan 8.360 nan 0.000 0.520 12 Y N -0.248 119.983 120.300 -0.115 0.000 2.468 12 Y HA 0.243 4.794 4.550 0.001 0.000 0.342 12 Y C 0.610 176.457 175.900 -0.089 0.000 1.021 12 Y CA -1.153 56.893 58.100 -0.091 0.000 1.079 12 Y CB 0.962 39.428 38.460 0.010 0.000 1.226 12 Y HN -0.042 nan 8.280 nan 0.000 0.460 13 H N 1.186 120.402 119.070 0.244 0.000 2.615 13 H HA 0.129 4.685 4.556 0.001 0.000 0.363 13 H C 0.130 175.604 175.328 0.243 0.000 1.148 13 H CA -0.001 56.156 56.048 0.182 0.000 1.401 13 H CB 0.459 30.305 29.762 0.139 0.000 1.461 13 H HN 0.738 nan 8.280 nan 0.000 0.588 14 N N -0.731 118.152 118.700 0.306 0.000 2.725 14 N HA -0.183 4.558 4.740 0.001 0.000 0.249 14 N C -0.599 175.033 175.510 0.204 0.000 1.103 14 N CA 0.927 54.120 53.050 0.238 0.000 0.707 14 N CB -0.898 37.748 38.487 0.265 0.000 1.043 14 N HN 0.727 nan 8.380 nan 0.000 0.553 15 T N -2.394 112.223 114.554 0.105 0.000 2.950 15 T HA 0.671 5.022 4.350 0.001 0.000 0.288 15 T C -0.322 174.368 174.700 -0.016 0.000 1.035 15 T CA -0.826 61.247 62.100 -0.045 0.000 1.028 15 T CB 2.687 71.450 68.868 -0.175 0.000 1.109 15 T HN 0.323 nan 8.240 nan 0.000 0.514 16 Q N 0.394 120.179 119.800 -0.025 0.000 2.534 16 Q HA 0.639 4.980 4.340 0.001 0.000 0.290 16 Q C -1.658 174.378 176.000 0.061 0.000 0.991 16 Q CA -1.225 54.592 55.803 0.022 0.000 0.783 16 Q CB 1.492 30.257 28.738 0.044 0.000 1.470 16 Q HN 0.556 nan 8.270 nan 0.000 0.406 17 I N 2.002 122.594 120.570 0.036 0.000 2.385 17 I HA 0.328 4.499 4.170 0.001 0.000 0.294 17 I C -0.270 175.890 176.117 0.071 0.000 0.988 17 I CA -0.337 60.992 61.300 0.048 0.000 1.265 17 I CB 1.045 39.042 38.000 -0.005 0.000 1.388 17 I HN 0.688 nan 8.210 nan 0.000 0.480 18 H N 4.193 123.246 119.070 -0.027 0.000 2.466 18 H HA 0.326 4.883 4.556 0.001 0.000 0.338 18 H C -0.517 174.755 175.328 -0.093 0.000 1.091 18 H CA -0.486 55.548 56.048 -0.022 0.000 1.207 18 H CB 1.922 31.693 29.762 0.015 0.000 1.466 18 H HN 0.407 nan 8.280 nan 0.000 0.493 19 T N 5.060 119.623 114.554 0.015 0.000 2.753 19 T HA 0.207 4.557 4.350 0.001 0.000 0.297 19 T C 1.316 175.972 174.700 -0.073 0.000 0.981 19 T CA -0.386 61.691 62.100 -0.037 0.000 0.956 19 T CB 0.705 69.552 68.868 -0.034 0.000 0.936 19 T HN 0.406 nan 8.240 nan 0.000 0.463 20 L N 2.238 123.380 121.223 -0.135 0.000 2.435 20 L HA 0.299 4.640 4.340 0.001 0.000 0.195 20 L C 0.827 177.634 176.870 -0.105 0.000 1.072 20 L CA -0.270 54.438 54.840 -0.220 0.000 0.833 20 L CB -0.116 41.625 42.059 -0.531 0.000 1.081 20 L HN 0.517 nan 8.230 nan 0.000 0.485 21 N N 1.927 120.592 118.700 -0.059 0.000 2.705 21 N HA -0.206 4.534 4.740 0.001 0.000 0.255 21 N C -0.774 174.758 175.510 0.036 0.000 1.008 21 N CA 1.108 54.155 53.050 -0.004 0.000 0.742 21 N CB -1.023 37.461 38.487 -0.006 0.000 0.906 21 N HN 0.421 nan 8.380 nan 0.000 0.541 22 D N -0.379 120.073 120.400 0.086 0.000 2.609 22 D HA 0.273 4.913 4.640 0.001 0.000 0.239 22 D C -0.643 175.845 176.300 0.314 0.000 1.229 22 D CA -0.682 53.428 54.000 0.184 0.000 0.808 22 D CB 1.164 42.093 40.800 0.216 0.000 1.448 22 D HN 0.199 nan 8.370 nan 0.000 0.433 23 K N 1.147 121.702 120.400 0.258 0.000 2.138 23 K HA 0.461 4.781 4.320 0.001 0.000 0.251 23 K C 0.146 176.885 176.600 0.231 0.000 1.015 23 K CA -0.571 55.846 56.287 0.216 0.000 0.917 23 K CB 0.813 33.373 32.500 0.100 0.000 1.021 23 K HN 0.361 nan 8.250 nan 0.000 0.485 24 I N 2.300 122.900 120.570 0.051 0.000 2.556 24 I HA -0.036 4.134 4.170 0.001 0.000 0.284 24 I C 0.780 176.951 176.117 0.090 0.000 1.114 24 I CA -0.211 60.964 61.300 -0.209 0.000 1.418 24 I CB 0.322 38.287 38.000 -0.059 0.000 1.394 24 I HN 0.691 nan 8.210 nan 0.000 0.552 25 F N 5.056 124.933 119.950 -0.122 0.000 2.219 25 F HA 0.013 4.540 4.527 0.001 0.000 0.294 25 F C 1.258 177.140 175.800 0.136 0.000 1.086 25 F CA 0.498 58.530 58.000 0.052 0.000 1.330 25 F CB 0.317 39.334 39.000 0.028 0.000 1.047 25 F HN 0.520 nan 8.300 nan 0.000 0.495 26 S N -1.377 114.335 115.700 0.020 0.000 2.564 26 S HA 0.446 4.917 4.470 0.001 0.000 0.274 26 S C -1.595 172.827 174.600 -0.298 0.000 1.124 26 S CA -0.570 57.504 58.200 -0.210 0.000 0.869 26 S CB 1.752 64.882 63.200 -0.116 0.000 1.105 26 S HN 0.226 nan 8.310 nan 0.000 0.472 27 Y N 1.078 120.964 120.300 -0.691 0.000 2.373 27 Y HA 0.641 5.191 4.550 0.001 0.000 0.336 27 Y C -0.987 174.708 175.900 -0.342 0.000 0.979 27 Y CA -0.138 57.643 58.100 -0.532 0.000 1.080 27 Y CB 2.121 40.126 38.460 -0.759 0.000 1.190 27 Y HN 0.878 nan 8.280 nan 0.000 0.446 28 T N 6.334 120.442 114.554 -0.743 0.000 2.861 28 T HA 0.379 4.730 4.350 0.001 0.000 0.287 28 T C -1.529 172.764 174.700 -0.678 0.000 1.003 28 T CA -0.801 60.984 62.100 -0.525 0.000 0.977 28 T CB 1.554 70.247 68.868 -0.292 0.000 0.996 28 T HN 0.703 nan 8.240 nan 0.000 0.448 29 E N 1.427 121.394 120.200 -0.389 0.000 2.314 29 E HA 0.602 4.953 4.350 0.001 0.000 0.272 29 E C -1.510 175.024 176.600 -0.110 0.000 0.884 29 E CA -0.660 55.590 56.400 -0.250 0.000 0.753 29 E CB 1.847 31.493 29.700 -0.089 0.000 1.213 29 E HN 0.522 nan 8.360 nan 0.000 0.432 30 S N 3.486 119.139 115.700 -0.078 0.000 2.536 30 S HA 0.400 4.870 4.470 0.001 0.000 0.287 30 S C -0.076 174.510 174.600 -0.024 0.000 1.101 30 S CA -0.739 57.433 58.200 -0.046 0.000 0.950 30 S CB 0.994 64.165 63.200 -0.049 0.000 1.056 30 S HN 0.596 nan 8.310 nan 0.000 0.481 31 L N 2.646 123.861 121.223 -0.015 0.000 2.808 31 L HA 0.773 5.114 4.340 0.001 0.000 0.246 31 L C 0.659 177.525 176.870 -0.007 0.000 1.153 31 L CA -0.515 54.320 54.840 -0.007 0.000 0.956 31 L CB -0.056 42.002 42.059 -0.002 0.000 1.270 31 L HN 0.569 nan 8.230 nan 0.000 0.528 32 A N 1.080 123.894 122.820 -0.011 0.000 2.511 32 A HA 0.497 4.817 4.320 0.001 0.000 0.242 32 A C 1.004 178.584 177.584 -0.007 0.000 1.069 32 A CA 0.338 52.369 52.037 -0.010 0.000 0.763 32 A CB -0.265 18.727 19.000 -0.013 0.000 1.001 32 A HN 0.450 nan 8.150 nan 0.000 0.498 33 G N 1.246 110.043 108.800 -0.005 0.000 2.305 33 G HA2 0.384 4.345 3.960 0.001 0.000 0.243 33 G HA3 0.384 4.345 3.960 0.001 0.000 0.243 33 G C 0.569 175.467 174.900 -0.003 0.000 1.288 33 G CA 0.152 45.250 45.100 -0.003 0.000 0.901 33 G HN 0.942 nan 8.290 nan 0.000 0.516 34 K N 0.558 120.957 120.400 -0.001 0.000 3.547 34 K HA -0.148 4.173 4.320 0.001 0.000 0.309 34 K C 0.744 177.344 176.600 -0.000 0.000 1.324 34 K CA 1.143 57.431 56.287 0.000 0.000 0.988 34 K CB -0.857 31.642 32.500 -0.001 0.000 1.261 34 K HN 0.597 nan 8.250 nan 0.000 0.444 35 R N 0.923 121.421 120.500 -0.004 0.000 2.698 35 R HA 0.125 4.466 4.340 0.001 0.000 0.422 35 R C -0.691 175.602 176.300 -0.011 0.000 1.073 35 R CA -0.216 55.879 56.100 -0.007 0.000 1.054 35 R CB 0.429 30.722 30.300 -0.012 0.000 1.373 35 R HN 0.164 nan 8.270 nan 0.000 0.593 36 E N 2.437 122.634 120.200 -0.005 0.000 1.775 36 E HA 0.134 4.484 4.350 0.001 0.000 0.266 36 E C 0.622 177.218 176.600 -0.008 0.000 1.191 36 E CA 0.178 56.573 56.400 -0.007 0.000 1.048 36 E CB 0.192 29.891 29.700 -0.002 0.000 1.081 36 E HN 0.286 nan 8.360 nan 0.000 0.434 37 M N -0.799 118.788 119.600 -0.021 0.000 2.755 37 M HA 0.868 5.348 4.480 0.001 0.000 0.273 37 M C -1.438 174.823 176.300 -0.064 0.000 1.278 37 M CA -1.291 53.994 55.300 -0.024 0.000 0.819 37 M CB 1.900 34.492 32.600 -0.014 0.000 1.694 37 M HN 0.128 nan 8.290 nan 0.000 0.460 38 A N 1.306 124.082 122.820 -0.072 0.000 2.413 38 A HA 0.938 5.258 4.320 0.001 0.000 0.307 38 A C -1.300 176.200 177.584 -0.139 0.000 1.087 38 A CA -0.811 51.120 52.037 -0.177 0.000 0.750 38 A CB 1.488 20.393 19.000 -0.159 0.000 1.296 38 A HN 0.837 nan 8.150 nan 0.000 0.423 39 I N 1.943 122.375 120.570 -0.230 0.000 2.533 39 I HA 0.480 4.651 4.170 0.001 0.000 0.290 39 I C -0.692 175.330 176.117 -0.158 0.000 1.056 39 I CA -0.510 60.715 61.300 -0.125 0.000 1.057 39 I CB 2.035 39.972 38.000 -0.104 0.000 1.240 39 I HN 0.732 nan 8.210 nan 0.000 0.423 40 I N 2.205 122.767 120.570 -0.013 0.000 2.740 40 I HA 0.845 5.015 4.170 0.001 0.000 0.303 40 I C -0.327 175.827 176.117 0.060 0.000 1.044 40 I CA -0.348 60.949 61.300 -0.004 0.000 1.064 40 I CB 2.370 40.397 38.000 0.044 0.000 1.249 40 I HN 0.593 nan 8.210 nan 0.000 0.433 41 T N 0.669 115.221 114.554 -0.003 0.000 2.916 41 T HA 0.699 5.049 4.350 0.001 0.000 0.292 41 T C -0.842 173.831 174.700 -0.044 0.000 1.055 41 T CA -0.520 61.629 62.100 0.083 0.000 1.009 41 T CB 1.684 70.627 68.868 0.126 0.000 1.118 41 T HN 0.462 nan 8.240 nan 0.000 0.497 42 F N 0.709 120.787 119.950 0.213 0.000 2.557 42 F HA 0.501 5.029 4.527 0.001 0.000 0.336 42 F C 1.905 177.688 175.800 -0.029 0.000 1.058 42 F CA -1.300 56.811 58.000 0.185 0.000 0.988 42 F CB 1.801 40.911 39.000 0.183 0.000 1.275 42 F HN 0.803 nan 8.300 nan 0.000 0.488 43 K N -0.376 120.049 120.400 0.042 0.000 2.209 43 K HA -0.136 4.185 4.320 0.001 0.000 0.204 43 K C 0.317 176.691 176.600 -0.377 0.000 1.048 43 K CA 2.195 58.187 56.287 -0.491 0.000 0.940 43 K CB -0.470 31.873 32.500 -0.262 0.000 0.729 43 K HN 0.599 nan 8.250 nan 0.000 0.451 44 N N -0.206 118.419 118.700 -0.125 0.000 2.230 44 N HA 0.130 4.870 4.740 0.001 0.000 0.202 44 N C 0.287 175.758 175.510 -0.064 0.000 1.119 44 N CA 0.230 53.224 53.050 -0.094 0.000 0.851 44 N CB 1.331 39.793 38.487 -0.042 0.000 0.990 44 N HN 0.489 nan 8.380 nan 0.000 0.497 45 G N -0.122 108.648 108.800 -0.050 0.000 2.211 45 G HA2 -0.199 3.761 3.960 0.001 0.000 0.201 45 G HA3 -0.199 3.761 3.960 0.001 0.000 0.201 45 G C 0.211 175.096 174.900 -0.025 0.000 0.997 45 G CA -0.220 44.859 45.100 -0.036 0.000 0.652 45 G HN 0.438 nan 8.290 nan 0.000 0.500 46 A N 0.566 123.403 122.820 0.029 0.000 2.520 46 A HA 0.609 4.930 4.320 0.001 0.000 0.245 46 A C 0.521 178.040 177.584 -0.107 0.000 1.072 46 A CA 1.571 53.580 52.037 -0.046 0.000 0.761 46 A CB 0.246 19.317 19.000 0.118 0.000 1.004 46 A HN 0.833 nan 8.150 nan 0.000 0.499 47 T N 2.287 116.499 114.554 -0.569 0.000 2.886 47 T HA 0.674 5.024 4.350 0.001 0.000 0.292 47 T C -1.058 173.126 174.700 -0.859 0.000 1.012 47 T CA -0.013 61.830 62.100 -0.428 0.000 0.982 47 T CB 0.663 69.393 68.868 -0.231 0.000 1.018 47 T HN 0.409 nan 8.240 nan 0.000 0.451 48 F N 1.447 121.435 119.950 0.063 0.000 2.613 48 F HA 0.563 5.090 4.527 0.001 0.000 0.310 48 F C -0.037 175.792 175.800 0.048 0.000 1.085 48 F CA -1.134 56.905 58.000 0.065 0.000 0.945 48 F CB 2.084 41.134 39.000 0.083 0.000 1.298 48 F HN 0.494 nan 8.300 nan 0.000 0.455 49 Q N 0.308 120.255 119.800 0.245 0.000 2.399 49 Q HA 0.850 5.190 4.340 0.001 0.000 0.276 49 Q C -1.904 174.191 176.000 0.159 0.000 1.098 49 Q CA -1.145 54.745 55.803 0.146 0.000 0.827 49 Q CB 2.576 31.376 28.738 0.103 0.000 1.386 49 Q HN 0.441 nan 8.270 nan 0.000 0.443 50 V N 2.005 121.980 119.914 0.102 0.000 2.350 50 V HA 0.199 4.319 4.120 0.001 0.000 0.276 50 V C -0.059 176.082 176.094 0.078 0.000 1.028 50 V CA -0.604 61.756 62.300 0.099 0.000 0.860 50 V CB 0.962 32.825 31.823 0.067 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.453 51 E N 2.527 122.794 120.200 0.111 0.000 2.418 51 E HA 0.159 4.509 4.350 0.001 0.000 0.261 51 E C -0.364 176.283 176.600 0.077 0.000 1.070 51 E CA -0.399 56.068 56.400 0.111 0.000 0.931 51 E CB 1.058 30.868 29.700 0.184 0.000 0.954 51 E HN 0.474 nan 8.360 nan 0.000 0.439 52 V N 4.511 124.467 119.914 0.070 0.000 2.557 52 V HA -0.019 4.102 4.120 0.001 0.000 0.301 52 V C -1.978 174.182 176.094 0.110 0.000 1.026 52 V CA -0.980 61.353 62.300 0.055 0.000 1.137 52 V CB -0.137 31.709 31.823 0.038 0.000 0.917 52 V HN 0.593 nan 8.190 nan 0.000 0.484 53 P HA 0.328 nan 4.420 nan 0.000 0.265 53 P C 0.258 177.674 177.300 0.193 0.000 1.193 53 P CA 0.562 63.720 63.100 0.097 0.000 0.765 53 P CB 0.668 32.364 31.700 -0.007 0.000 0.823 54 G N 0.369 109.386 108.800 0.361 0.000 2.749 54 G HA2 0.363 4.323 3.960 0.001 0.000 0.300 54 G HA3 0.363 4.323 3.960 0.001 0.000 0.300 54 G C 0.698 175.612 174.900 0.023 0.000 1.352 54 G CA -0.176 44.984 45.100 0.099 0.000 0.789 54 G HN 0.322 nan 8.290 nan 0.000 0.509 55 S N -0.375 115.297 115.700 -0.047 0.000 2.474 55 S HA -0.164 4.307 4.470 0.001 0.000 0.235 55 S C 1.877 176.404 174.600 -0.122 0.000 0.997 55 S CA 1.726 59.891 58.200 -0.058 0.000 0.949 55 S CB -0.170 63.000 63.200 -0.050 0.000 0.766 55 S HN 0.726 nan 8.310 nan 0.000 0.517 56 Q N 1.257 120.901 119.800 -0.261 0.000 2.488 56 Q HA -0.030 4.311 4.340 0.001 0.000 0.211 56 Q C -0.491 175.256 176.000 -0.422 0.000 0.967 56 Q CA 0.858 56.430 55.803 -0.385 0.000 0.926 56 Q CB -0.666 27.747 28.738 -0.541 0.000 0.992 56 Q HN 0.786 nan 8.270 nan 0.000 0.506 57 H N 1.071 120.092 119.070 -0.082 0.000 2.466 57 H HA 0.460 5.017 4.556 0.001 0.000 0.338 57 H C 0.125 175.439 175.328 -0.023 0.000 1.091 57 H CA -0.972 55.040 56.048 -0.059 0.000 1.207 57 H CB 1.462 31.195 29.762 -0.050 0.000 1.466 57 H HN 0.219 nan 8.280 nan 0.000 0.493 58 I N -1.013 119.629 120.570 0.121 0.000 2.886 58 I HA 0.164 4.334 4.170 0.001 0.000 0.299 58 I C 0.618 176.779 176.117 0.072 0.000 1.044 58 I CA -0.564 60.783 61.300 0.078 0.000 1.310 58 I CB 0.874 38.916 38.000 0.069 0.000 1.441 58 I HN 0.477 nan 8.210 nan 0.000 0.578 59 D N 1.740 122.170 120.400 0.050 0.000 2.133 59 D HA -0.205 4.435 4.640 0.001 0.000 0.192 59 D C 2.301 178.620 176.300 0.033 0.000 1.001 59 D CA 2.344 56.366 54.000 0.036 0.000 0.844 59 D CB -0.094 40.723 40.800 0.028 0.000 0.944 59 D HN 0.808 nan 8.370 nan 0.000 0.447 60 S N -0.429 115.295 115.700 0.040 0.000 2.442 60 S HA -0.182 4.288 4.470 0.001 0.000 0.236 60 S C 1.806 176.427 174.600 0.035 0.000 1.007 60 S CA 0.799 59.022 58.200 0.037 0.000 0.965 60 S CB -0.319 62.909 63.200 0.046 0.000 0.773 60 S HN 0.352 nan 8.310 nan 0.000 0.504 61 Q N 0.816 120.641 119.800 0.043 0.000 2.187 61 Q HA -0.011 4.329 4.340 0.001 0.000 0.199 61 Q C 2.300 178.272 176.000 -0.047 0.000 0.957 61 Q CA 0.909 56.726 55.803 0.024 0.000 0.857 61 Q CB -0.128 28.651 28.738 0.069 0.000 0.929 61 Q HN 0.538 nan 8.270 nan 0.000 0.453 62 K N 0.753 121.129 120.400 -0.041 0.000 2.074 62 K HA -0.210 4.110 4.320 0.001 0.000 0.209 62 K C 2.464 179.038 176.600 -0.044 0.000 1.048 62 K CA 1.795 58.043 56.287 -0.065 0.000 0.926 62 K CB -0.910 31.575 32.500 -0.025 0.000 0.713 62 K HN 0.498 nan 8.250 nan 0.000 0.444 63 K N 0.469 120.859 120.400 -0.017 0.000 2.097 63 K HA 0.146 4.466 4.320 0.001 0.000 0.206 63 K C 2.368 178.963 176.600 -0.009 0.000 1.049 63 K CA 1.629 57.911 56.287 -0.008 0.000 0.933 63 K CB -1.086 31.416 32.500 0.002 0.000 0.717 63 K HN 0.452 nan 8.250 nan 0.000 0.442 64 A N 0.457 123.271 122.820 -0.009 0.000 2.014 64 A HA 0.161 4.482 4.320 0.001 0.000 0.218 64 A C 2.358 179.935 177.584 -0.011 0.000 1.163 64 A CA 1.118 53.154 52.037 -0.002 0.000 0.652 64 A CB -0.262 18.745 19.000 0.012 0.000 0.808 64 A HN 0.477 nan 8.150 nan 0.000 0.449 65 I N -0.215 120.329 120.570 -0.042 0.000 2.226 65 I HA -0.213 3.958 4.170 0.001 0.000 0.245 65 I C 2.359 178.464 176.117 -0.020 0.000 1.100 65 I CA 1.165 62.432 61.300 -0.055 0.000 1.374 65 I CB -0.191 37.721 38.000 -0.146 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.449 120.638 120.200 -0.018 0.000 2.072 66 E HA -0.237 4.114 4.350 0.001 0.000 0.191 66 E C 2.130 178.737 176.600 0.011 0.000 0.985 66 E CA 0.954 57.353 56.400 -0.000 0.000 0.801 66 E CB -0.416 29.283 29.700 -0.002 0.000 0.750 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.262 120.767 120.500 0.007 0.000 2.081 67 R HA -0.140 4.201 4.340 0.001 0.000 0.235 67 R C 2.321 178.633 176.300 0.019 0.000 1.131 67 R CA 1.717 57.823 56.100 0.011 0.000 0.960 67 R CB -0.205 30.100 30.300 0.008 0.000 0.856 67 R HN 0.078 nan 8.270 nan 0.000 0.436 68 M N 1.225 120.838 119.600 0.022 0.000 2.117 68 M HA -0.121 4.359 4.480 0.001 0.000 0.262 68 M C 1.670 178.006 176.300 0.059 0.000 1.065 68 M CA 1.830 57.150 55.300 0.034 0.000 1.114 68 M CB -0.003 32.617 32.600 0.034 0.000 1.361 68 M HN 0.020 nan 8.290 nan 0.000 0.408 69 K N -0.160 120.281 120.400 0.067 0.000 2.097 69 K HA -0.162 4.158 4.320 0.001 0.000 0.206 69 K C 1.620 178.288 176.600 0.113 0.000 1.049 69 K CA 1.535 57.893 56.287 0.119 0.000 0.933 69 K CB -0.377 32.186 32.500 0.104 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.181 120.614 120.400 0.055 0.000 2.117 70 D HA -0.117 4.524 4.640 0.001 0.000 0.197 70 D C 1.867 178.168 176.300 0.000 0.000 0.987 70 D CA 1.317 55.327 54.000 0.016 0.000 0.829 70 D CB -0.467 40.337 40.800 0.007 0.000 0.961 70 D HN 0.111 nan 8.370 nan 0.000 0.460 71 T N 1.177 115.742 114.554 0.018 0.000 2.720 71 T HA -0.102 4.248 4.350 0.001 0.000 0.268 71 T C 2.182 176.895 174.700 0.021 0.000 1.037 71 T CA 0.688 62.796 62.100 0.014 0.000 1.144 71 T CB -0.278 68.602 68.868 0.019 0.000 0.864 71 T HN 0.136 nan 8.240 nan 0.000 0.444 72 L N 0.289 121.548 121.223 0.060 0.000 2.056 72 L HA -0.024 4.317 4.340 0.001 0.000 0.207 72 L C 2.860 179.719 176.870 -0.018 0.000 1.078 72 L CA 1.233 56.133 54.840 0.101 0.000 0.749 72 L CB -0.512 41.684 42.059 0.229 0.000 0.901 72 L HN 0.154 nan 8.230 nan 0.000 0.433 73 R N 0.852 121.226 120.500 -0.210 0.000 2.081 73 R HA -0.161 4.180 4.340 0.001 0.000 0.235 73 R C 2.310 178.472 176.300 -0.230 0.000 1.131 73 R CA 1.521 57.271 56.100 -0.584 0.000 0.960 73 R CB -0.229 29.728 30.300 -0.571 0.000 0.856 73 R HN 0.264 nan 8.270 nan 0.000 0.436 74 I N 0.722 121.221 120.570 -0.120 0.000 2.179 74 I HA -0.242 3.928 4.170 0.001 0.000 0.242 74 I C 2.595 178.680 176.117 -0.054 0.000 1.088 74 I CA 1.359 62.615 61.300 -0.073 0.000 1.357 74 I CB -0.367 37.606 38.000 -0.045 0.000 1.051 74 I HN 0.284 nan 8.210 nan 0.000 0.409 75 A N 0.117 122.923 122.820 -0.024 0.000 1.902 75 A HA -0.287 4.034 4.320 0.001 0.000 0.217 75 A C 2.317 179.895 177.584 -0.011 0.000 1.181 75 A CA 1.702 53.738 52.037 -0.001 0.000 0.623 75 A CB -1.062 17.960 19.000 0.038 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.443 76 Y N 0.537 120.774 120.300 -0.105 0.000 2.114 76 Y HA -0.157 4.394 4.550 0.000 0.000 0.284 76 Y C 1.909 177.745 175.900 -0.107 0.000 1.143 76 Y CA 1.962 59.996 58.100 -0.109 0.000 1.135 76 Y CB -0.371 38.001 38.460 -0.146 0.000 0.980 76 Y HN 0.198 nan 8.280 nan 0.000 0.499 77 L N -0.267 120.824 121.223 -0.221 0.000 2.201 77 L HA -0.153 4.187 4.340 0.001 0.000 0.212 77 L C 2.211 178.942 176.870 -0.231 0.000 1.105 77 L CA 1.761 56.444 54.840 -0.262 0.000 0.775 77 L CB -0.788 41.207 42.059 -0.107 0.000 0.913 77 L HN 0.410 nan 8.230 nan 0.000 0.440 78 T N -4.615 109.839 114.554 -0.167 0.000 3.107 78 T HA 0.062 4.412 4.350 0.001 0.000 0.249 78 T C 0.667 175.296 174.700 -0.118 0.000 1.096 78 T CA -0.204 61.825 62.100 -0.118 0.000 1.012 78 T CB -0.040 68.785 68.868 -0.072 0.000 0.977 78 T HN 0.350 nan 8.240 nan 0.000 0.527 79 E N 0.441 120.539 120.200 -0.169 0.000 2.440 79 E HA -0.187 4.164 4.350 0.001 0.000 0.246 79 E C 0.217 176.792 176.600 -0.043 0.000 1.165 79 E CA 0.065 56.392 56.400 -0.120 0.000 0.726 79 E CB -1.988 27.647 29.700 -0.108 0.000 1.271 79 E HN 0.846 nan 8.360 nan 0.000 0.397 80 A N 1.301 124.104 122.820 -0.029 0.000 2.440 80 A HA 0.201 4.521 4.320 0.001 0.000 0.251 80 A C 0.443 178.053 177.584 0.043 0.000 1.089 80 A CA 0.066 52.105 52.037 0.004 0.000 0.779 80 A CB 0.481 19.483 19.000 0.003 0.000 1.022 80 A HN 0.154 nan 8.150 nan 0.000 0.492 81 K N 1.792 122.220 120.400 0.048 0.000 2.379 81 K HA 0.284 4.604 4.320 0.001 0.000 0.284 81 K C -0.660 175.990 176.600 0.082 0.000 1.044 81 K CA -0.182 56.151 56.287 0.077 0.000 0.974 81 K CB 0.849 33.382 32.500 0.055 0.000 0.962 81 K HN 0.452 nan 8.250 nan 0.000 0.474 82 V N 3.822 123.818 119.914 0.136 0.000 2.488 82 V HA -0.012 4.108 4.120 0.001 0.000 0.277 82 V C 1.512 177.627 176.094 0.036 0.000 1.046 82 V CA 0.085 62.450 62.300 0.109 0.000 0.986 82 V CB 1.060 33.016 31.823 0.221 0.000 0.989 82 V HN 0.880 nan 8.190 nan 0.000 0.475 83 E N 4.529 124.731 120.200 0.003 0.000 2.022 83 E HA 0.055 4.406 4.350 0.001 0.000 0.190 83 E C 0.370 176.938 176.600 -0.052 0.000 0.973 83 E CA 0.740 57.128 56.400 -0.020 0.000 0.816 83 E CB 0.389 30.080 29.700 -0.015 0.000 0.781 83 E HN 0.640 nan 8.360 nan 0.000 0.456 84 K N 0.085 120.451 120.400 -0.057 0.000 2.435 84 K HA 0.503 4.824 4.320 0.001 0.000 0.251 84 K C -1.184 175.348 176.600 -0.112 0.000 0.954 84 K CA -0.583 55.657 56.287 -0.078 0.000 0.820 84 K CB 2.271 34.740 32.500 -0.052 0.000 1.292 84 K HN 0.049 nan 8.250 nan 0.000 0.436 85 L N 1.362 122.491 121.223 -0.157 0.000 2.362 85 L HA 0.461 4.801 4.340 0.001 0.000 0.275 85 L C -0.701 176.087 176.870 -0.136 0.000 0.998 85 L CA -1.047 53.664 54.840 -0.214 0.000 0.820 85 L CB 1.893 43.666 42.059 -0.475 0.000 1.270 85 L HN 0.685 nan 8.230 nan 0.000 0.415 86 c N 5.135 123.640 118.600 -0.158 0.000 2.307 86 c HA 0.776 5.346 4.570 0.001 0.000 0.340 86 c C 0.135 174.069 174.090 -0.260 0.000 1.275 86 c CA -0.373 55.846 56.329 -0.183 0.000 1.811 86 c CB 0.069 42.437 42.510 -0.236 0.000 2.372 86 c HN 0.625 nan 8.230 nan 0.000 0.531 87 V N 4.395 124.184 119.914 -0.209 0.000 3.078 87 V HA 0.695 4.816 4.120 0.001 0.000 0.311 87 V C -0.952 174.987 176.094 -0.259 0.000 1.138 87 V CA -0.901 61.298 62.300 -0.169 0.000 1.007 87 V CB 1.699 33.581 31.823 0.098 0.000 1.045 87 V HN 0.927 nan 8.190 nan 0.000 0.432 88 W N 3.243 124.523 121.300 -0.034 0.000 2.322 88 W HA 0.350 5.010 4.660 0.000 0.000 0.307 88 W C 0.541 176.941 176.519 -0.200 0.000 1.220 88 W CA -0.050 57.255 57.345 -0.067 0.000 1.210 88 W CB 1.435 30.880 29.460 -0.026 0.000 1.223 88 W HN 1.026 nan 8.180 nan 0.000 0.511 89 N N 1.196 119.853 118.700 -0.072 0.000 2.270 89 N HA -0.142 4.598 4.740 0.001 0.000 0.198 89 N C 0.317 175.791 175.510 -0.060 0.000 1.117 89 N CA 0.085 52.892 53.050 -0.404 0.000 0.845 89 N CB -0.438 37.858 38.487 -0.319 0.000 0.980 89 N HN 0.258 nan 8.380 nan 0.000 0.486 90 N N 0.129 118.865 118.700 0.060 0.000 2.295 90 N HA 0.057 4.798 4.740 0.001 0.000 0.221 90 N C -0.596 174.955 175.510 0.069 0.000 1.129 90 N CA -0.040 53.053 53.050 0.071 0.000 0.836 90 N CB 0.303 38.829 38.487 0.065 0.000 1.040 90 N HN -0.011 nan 8.380 nan 0.000 0.494 91 K N -0.268 120.194 120.400 0.104 0.000 2.435 91 K HA 0.480 4.801 4.320 0.001 0.000 0.251 91 K C -0.952 175.757 176.600 0.181 0.000 0.954 91 K CA -0.405 55.950 56.287 0.113 0.000 0.820 91 K CB 1.978 34.546 32.500 0.113 0.000 1.292 91 K HN -0.072 nan 8.250 nan 0.000 0.436 92 T N 3.044 117.675 114.554 0.129 0.000 2.890 92 T HA 0.392 4.742 4.350 0.001 0.000 0.295 92 T C -2.399 172.338 174.700 0.062 0.000 0.993 92 T CA -1.276 60.891 62.100 0.112 0.000 0.979 92 T CB 1.555 70.465 68.868 0.071 0.000 0.967 92 T HN 0.278 nan 8.240 nan 0.000 0.441 93 P HA 0.161 nan 4.420 nan 0.000 0.270 93 P C 0.037 177.449 177.300 0.188 0.000 1.223 93 P CA -0.423 62.701 63.100 0.039 0.000 0.785 93 P CB 0.296 31.985 31.700 -0.018 0.000 0.923 94 H N -0.320 118.771 119.070 0.034 0.000 3.064 94 H HA 0.180 4.736 4.556 0.001 0.000 0.329 94 H C 0.227 175.705 175.328 0.250 0.000 1.020 94 H CA -0.433 55.714 56.048 0.164 0.000 1.402 94 H CB 0.448 30.329 29.762 0.198 0.000 1.379 94 H HN 0.453 nan 8.280 nan 0.000 0.594 95 A N 5.306 128.343 122.820 0.361 0.000 2.260 95 A HA 0.305 4.625 4.320 0.001 0.000 0.314 95 A C 0.223 178.026 177.584 0.365 0.000 1.257 95 A CA -0.662 51.594 52.037 0.366 0.000 0.871 95 A CB 0.184 19.420 19.000 0.393 0.000 1.166 95 A HN 0.656 nan 8.150 nan 0.000 0.522 96 I N 2.402 123.128 120.570 0.259 0.000 2.618 96 I HA 0.123 4.294 4.170 0.001 0.000 0.284 96 I C 1.319 177.487 176.117 0.084 0.000 1.146 96 I CA 0.302 61.663 61.300 0.101 0.000 1.425 96 I CB 1.409 39.446 38.000 0.061 0.000 1.383 96 I HN 0.791 nan 8.210 nan 0.000 0.562 97 A N 5.336 128.010 122.820 -0.244 0.000 2.055 97 A HA 0.727 5.047 4.320 0.001 0.000 0.205 97 A C 0.733 178.158 177.584 -0.265 0.000 1.235 97 A CA 0.690 52.443 52.037 -0.472 0.000 0.822 97 A CB 0.330 18.518 19.000 -1.353 0.000 0.903 97 A HN 0.763 nan 8.150 nan 0.000 0.473 98 A N -1.034 121.653 122.820 -0.221 0.000 2.612 98 A HA 0.687 5.007 4.320 0.001 0.000 0.293 98 A C -1.418 176.097 177.584 -0.115 0.000 1.075 98 A CA -0.230 51.723 52.037 -0.141 0.000 0.680 98 A CB 0.636 19.548 19.000 -0.146 0.000 1.279 98 A HN 0.714 nan 8.150 nan 0.000 0.411 99 I N 0.847 121.372 120.570 -0.074 0.000 2.686 99 I HA 0.693 4.863 4.170 0.001 0.000 0.295 99 I C -0.385 175.707 176.117 -0.041 0.000 1.114 99 I CA -0.301 60.963 61.300 -0.061 0.000 1.038 99 I CB 2.292 40.273 38.000 -0.032 0.000 1.238 99 I HN 0.924 nan 8.210 nan 0.000 0.420 100 S N 7.050 122.727 115.700 -0.038 0.000 2.542 100 S HA 0.765 5.235 4.470 0.001 0.000 0.293 100 S C -0.860 173.734 174.600 -0.010 0.000 1.089 100 S CA -0.885 57.301 58.200 -0.023 0.000 0.961 100 S CB 1.957 65.141 63.200 -0.026 0.000 1.062 100 S HN 0.613 nan 8.310 nan 0.000 0.483 101 M N 2.135 121.733 119.600 -0.003 0.000 2.326 101 M HA 0.745 5.226 4.480 0.001 0.000 0.306 101 M C -0.731 175.571 176.300 0.002 0.000 1.054 101 M CA -0.546 54.758 55.300 0.006 0.000 0.922 101 M CB 2.358 34.965 32.600 0.011 0.000 1.632 101 M HN 0.988 nan 8.290 nan 0.000 0.436 102 A N 2.119 124.942 122.820 0.004 0.000 2.549 102 A HA 0.971 5.291 4.320 0.001 0.000 0.297 102 A C -1.088 176.500 177.584 0.005 0.000 1.061 102 A CA -0.138 51.900 52.037 0.002 0.000 0.690 102 A CB 1.467 20.466 19.000 -0.002 0.000 1.287 102 A HN 0.990 nan 8.150 nan 0.000 0.402 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667