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 1b2z_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSN WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.090 176.117 -0.044 0.000 1.063 4 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 4 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 5 N N 1.688 120.368 118.700 -0.033 0.000 2.193 5 N HA 0.058 4.798 4.740 -0.001 0.000 0.236 5 N C -0.383 175.098 175.510 -0.048 0.000 1.347 5 N CA -0.122 52.926 53.050 -0.003 0.000 0.812 5 N CB 0.592 39.022 38.487 -0.094 0.000 1.297 5 N HN 0.702 nan 8.380 nan 0.000 0.499 6 T N -2.704 111.825 114.554 -0.042 0.000 2.927 6 T HA 0.452 4.801 4.350 -0.001 0.000 0.281 6 T C 1.031 175.705 174.700 -0.043 0.000 0.998 6 T CA -0.568 61.489 62.100 -0.073 0.000 1.019 6 T CB 0.622 69.491 68.868 0.002 0.000 1.061 6 T HN -0.133 nan 8.240 nan 0.000 0.518 7 F N 0.671 120.657 119.950 0.060 0.000 2.069 7 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 7 F C 2.510 178.346 175.800 0.060 0.000 1.113 7 F CA 1.653 59.692 58.000 0.064 0.000 1.214 7 F CB -0.580 38.452 39.000 0.053 0.000 0.978 7 F HN 0.648 nan 8.300 nan 0.000 0.474 8 D N -0.393 120.145 120.400 0.231 0.000 2.117 8 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 8 D C 2.467 178.835 176.300 0.113 0.000 0.982 8 D CA 1.484 55.572 54.000 0.145 0.000 0.828 8 D CB -0.626 40.238 40.800 0.106 0.000 0.967 8 D HN 0.379 nan 8.370 nan 0.000 0.464 9 G N 0.954 109.813 108.800 0.098 0.000 2.402 9 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 9 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 9 G C 1.887 176.857 174.900 0.116 0.000 1.162 9 G CA 0.484 45.639 45.100 0.091 0.000 0.777 9 G HN 0.184 nan 8.290 nan 0.000 0.539 10 V N 1.543 121.518 119.914 0.102 0.000 2.358 10 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 10 V C 3.308 179.465 176.094 0.106 0.000 1.047 10 V CA 1.802 64.159 62.300 0.095 0.000 1.035 10 V CB -0.827 31.032 31.823 0.060 0.000 0.658 10 V HN 0.470 nan 8.190 nan 0.000 0.452 11 A N 0.436 123.333 122.820 0.129 0.000 1.873 11 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 11 A C 2.003 179.631 177.584 0.074 0.000 1.193 11 A CA 2.303 54.414 52.037 0.123 0.000 0.629 11 A CB -0.758 18.329 19.000 0.145 0.000 0.826 11 A HN 0.544 nan 8.150 nan 0.000 0.447 12 D N -1.832 118.609 120.400 0.068 0.000 2.117 12 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 12 D C 1.727 178.013 176.300 -0.023 0.000 0.987 12 D CA 1.586 55.594 54.000 0.013 0.000 0.829 12 D CB -0.558 40.259 40.800 0.029 0.000 0.961 12 D HN 0.611 nan 8.370 nan 0.000 0.460 13 Y N 1.292 121.566 120.300 -0.042 0.000 2.165 13 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 13 Y C 2.270 178.083 175.900 -0.146 0.000 1.155 13 Y CA 1.273 59.375 58.100 0.003 0.000 1.164 13 Y CB -0.296 38.195 38.460 0.051 0.000 0.978 13 Y HN -0.091 nan 8.280 nan 0.000 0.513 14 L N -0.282 120.926 121.223 -0.025 0.000 2.046 14 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 14 L C 2.471 178.996 176.870 -0.574 0.000 1.077 14 L CA 1.660 56.337 54.840 -0.272 0.000 0.747 14 L CB -0.560 41.410 42.059 -0.147 0.000 0.896 14 L HN 0.278 nan 8.230 nan 0.000 0.432 15 Q N -1.107 118.497 119.800 -0.328 0.000 2.230 15 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 15 Q C 2.049 177.760 176.000 -0.483 0.000 0.963 15 Q CA 1.649 57.262 55.803 -0.317 0.000 0.866 15 Q CB 0.027 28.712 28.738 -0.088 0.000 0.931 15 Q HN 0.521 nan 8.270 nan 0.000 0.452 16 T N -0.587 113.555 114.554 -0.687 0.000 2.901 16 T HA -0.045 4.305 4.350 -0.001 0.000 0.252 16 T C 0.822 174.597 174.700 -1.540 0.000 1.035 16 T CA 0.924 62.416 62.100 -1.013 0.000 1.142 16 T CB -0.054 68.142 68.868 -1.120 0.000 0.869 16 T HN 0.259 nan 8.240 nan 0.000 0.442 17 Y N -0.097 119.541 120.300 -1.104 0.000 2.467 17 Y HA 0.305 4.854 4.550 -0.001 0.000 0.250 17 Y C 0.361 175.753 175.900 -0.847 0.000 1.155 17 Y CA -1.057 56.453 58.100 -0.985 0.000 1.249 17 Y CB -0.554 37.331 38.460 -0.958 0.000 1.146 17 Y HN 0.398 nan 8.280 nan 0.000 0.524 18 H N 0.426 119.125 119.070 -0.618 0.000 2.756 18 H HA -0.205 4.351 4.556 -0.001 0.000 0.315 18 H C -0.098 175.084 175.328 -0.243 0.000 1.210 18 H CA 0.795 56.318 56.048 -0.874 0.000 1.150 18 H CB -1.565 27.928 29.762 -0.449 0.000 1.463 18 H HN 0.463 nan 8.280 nan 0.000 0.427 19 K N -0.948 119.399 120.400 -0.089 0.000 2.642 19 K HA 0.530 4.849 4.320 -0.001 0.000 0.290 19 K C -1.280 175.435 176.600 0.192 0.000 1.006 19 K CA -1.123 55.255 56.287 0.151 0.000 0.869 19 K CB 1.467 34.072 32.500 0.174 0.000 1.499 19 K HN 0.032 nan 8.250 nan 0.000 0.403 20 L N 1.718 123.028 121.223 0.145 0.000 2.436 20 L HA 0.404 4.743 4.340 -0.001 0.000 0.265 20 L C -1.886 175.033 176.870 0.082 0.000 1.168 20 L CA -1.967 52.909 54.840 0.060 0.000 0.815 20 L CB 0.493 42.524 42.059 -0.047 0.000 1.109 20 L HN 0.610 nan 8.230 nan 0.000 0.462 21 P HA -0.039 nan 4.420 nan 0.000 0.271 21 P C -0.177 177.080 177.300 -0.071 0.000 1.244 21 P CA -0.148 62.684 63.100 -0.446 0.000 0.793 21 P CB 0.536 31.910 31.700 -0.543 0.000 0.984 22 D N 0.020 120.350 120.400 -0.116 0.000 2.310 22 D HA -0.143 4.496 4.640 -0.001 0.000 0.212 22 D C 1.283 177.534 176.300 -0.082 0.000 0.965 22 D CA 0.792 54.759 54.000 -0.055 0.000 0.879 22 D CB -0.391 40.371 40.800 -0.062 0.000 0.921 22 D HN 0.324 nan 8.370 nan 0.000 0.510 23 N N -0.587 118.009 118.700 -0.173 0.000 2.521 23 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 23 N C -0.389 174.866 175.510 -0.426 0.000 1.146 23 N CA 0.173 53.048 53.050 -0.293 0.000 0.893 23 N CB -0.227 38.031 38.487 -0.381 0.000 0.975 23 N HN 0.192 nan 8.380 nan 0.000 0.451 24 Y N 1.437 121.702 120.300 -0.059 0.000 2.334 24 Y HA 0.523 5.073 4.550 -0.001 0.000 0.328 24 Y C 0.724 176.610 175.900 -0.023 0.000 1.130 24 Y CA -1.034 57.044 58.100 -0.037 0.000 1.163 24 Y CB 1.315 39.770 38.460 -0.007 0.000 1.207 24 Y HN -0.030 nan 8.280 nan 0.000 0.471 25 I N -0.670 119.970 120.570 0.117 0.000 2.686 25 I HA 0.617 4.786 4.170 -0.001 0.000 0.295 25 I C -0.220 175.938 176.117 0.068 0.000 1.114 25 I CA -1.106 60.234 61.300 0.067 0.000 1.038 25 I CB 2.190 40.191 38.000 0.000 0.000 1.238 25 I HN 0.569 nan 8.210 nan 0.000 0.420 26 T N 0.252 114.855 114.554 0.081 0.000 2.788 26 T HA 0.192 4.541 4.350 -0.001 0.000 0.287 26 T C 0.950 175.699 174.700 0.080 0.000 1.007 26 T CA -0.287 61.867 62.100 0.090 0.000 1.005 26 T CB 1.560 70.489 68.868 0.102 0.000 1.012 26 T HN 0.937 nan 8.240 nan 0.000 0.530 27 K N 0.087 120.562 120.400 0.125 0.000 2.063 27 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 27 K C 2.465 179.211 176.600 0.242 0.000 1.048 27 K CA 1.700 58.129 56.287 0.236 0.000 0.928 27 K CB -0.649 32.038 32.500 0.312 0.000 0.713 27 K HN 0.615 nan 8.250 nan 0.000 0.442 28 S N 0.723 116.520 115.700 0.162 0.000 2.359 28 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 28 S C 1.634 176.307 174.600 0.120 0.000 1.035 28 S CA 1.665 59.943 58.200 0.130 0.000 1.018 28 S CB -0.200 63.058 63.200 0.095 0.000 0.876 28 S HN 0.430 nan 8.310 nan 0.000 0.448 29 E N 0.881 121.142 120.200 0.102 0.000 2.077 29 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 29 E C 2.463 179.119 176.600 0.094 0.000 0.989 29 E CA 1.040 57.490 56.400 0.082 0.000 0.800 29 E CB -0.366 29.372 29.700 0.063 0.000 0.746 29 E HN 0.626 nan 8.360 nan 0.000 0.452 30 A N 1.467 124.349 122.820 0.105 0.000 1.858 30 A HA -0.288 4.032 4.320 -0.001 0.000 0.216 30 A C 2.118 179.865 177.584 0.271 0.000 1.190 30 A CA 1.651 53.759 52.037 0.120 0.000 0.617 30 A CB -0.597 18.398 19.000 -0.010 0.000 0.827 30 A HN 0.173 nan 8.150 nan 0.000 0.443 31 Q N -0.802 119.200 119.800 0.335 0.000 2.096 31 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 31 Q C 2.353 178.441 176.000 0.148 0.000 0.982 31 Q CA 1.573 57.528 55.803 0.252 0.000 0.850 31 Q CB -0.402 28.445 28.738 0.181 0.000 0.901 31 Q HN 0.701 nan 8.270 nan 0.000 0.422 32 A N 0.386 123.277 122.820 0.119 0.000 2.015 32 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 32 A C 1.868 179.497 177.584 0.075 0.000 1.163 32 A CA 0.875 52.960 52.037 0.081 0.000 0.646 32 A CB -0.376 18.664 19.000 0.067 0.000 0.806 32 A HN 0.303 nan 8.150 nan 0.000 0.448 33 L N -1.589 119.688 121.223 0.090 0.000 2.552 33 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 33 L C 1.587 178.511 176.870 0.090 0.000 1.146 33 L CA 0.677 55.563 54.840 0.076 0.000 0.858 33 L CB -0.009 42.090 42.059 0.066 0.000 0.969 33 L HN 0.588 nan 8.230 nan 0.000 0.451 34 G N -1.646 107.222 108.800 0.114 0.000 2.159 34 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.170 34 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.170 34 G C -0.346 174.650 174.900 0.160 0.000 1.007 34 G CA -0.552 44.610 45.100 0.103 0.000 0.672 34 G HN 0.215 nan 8.290 nan 0.000 0.507 35 W N 1.661 122.962 121.300 0.001 0.000 2.304 35 W HA 0.567 5.227 4.660 -0.000 0.000 0.313 35 W C -0.283 176.236 176.519 0.000 0.000 1.323 35 W CA -0.757 56.585 57.345 -0.005 0.000 1.223 35 W CB 1.037 30.493 29.460 -0.006 0.000 1.237 35 W HN 0.264 nan 8.180 nan 0.000 0.535 36 V N 9.260 128.976 119.914 -0.330 0.000 2.349 36 V HA 0.300 4.420 4.120 -0.001 0.000 0.284 36 V C 1.060 176.751 176.094 -0.672 0.000 1.014 36 V CA -0.103 61.916 62.300 -0.470 0.000 0.826 36 V CB 0.347 32.058 31.823 -0.186 0.000 1.009 36 V HN 0.855 nan 8.190 nan 0.000 0.431 37 A N 3.700 125.895 122.820 -1.040 0.000 1.892 37 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 37 A C 2.274 179.809 177.584 -0.081 0.000 1.188 37 A CA 2.614 54.236 52.037 -0.691 0.000 0.631 37 A CB -0.392 18.239 19.000 -0.614 0.000 0.822 37 A HN 0.694 nan 8.150 nan 0.000 0.447 38 S N -0.506 115.158 115.700 -0.060 0.000 2.442 38 S HA -0.090 4.379 4.470 -0.001 0.000 0.236 38 S C 1.646 176.383 174.600 0.229 0.000 1.007 38 S CA 1.394 59.676 58.200 0.137 0.000 0.965 38 S CB -0.146 63.074 63.200 0.034 0.000 0.773 38 S HN 0.659 nan 8.310 nan 0.000 0.504 39 K N 0.346 120.760 120.400 0.024 0.000 2.379 39 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 39 K C 1.052 177.435 176.600 -0.361 0.000 1.031 39 K CA 0.430 56.694 56.287 -0.039 0.000 1.037 39 K CB 0.138 32.612 32.500 -0.044 0.000 0.824 39 K HN 0.321 nan 8.250 nan 0.000 0.516 40 G N 3.996 112.434 108.800 -0.604 0.000 2.338 40 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.296 40 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.296 40 G C 0.122 174.842 174.900 -0.300 0.000 1.040 40 G CA 0.673 45.217 45.100 -0.926 0.000 1.004 40 G HN 0.526 nan 8.290 nan 0.000 0.509 41 N N -0.585 118.114 118.700 -0.001 0.000 2.214 41 N HA 0.178 4.917 4.740 -0.001 0.000 0.214 41 N C 1.680 177.305 175.510 0.190 0.000 1.132 41 N CA 0.221 53.315 53.050 0.073 0.000 0.856 41 N CB 0.127 38.645 38.487 0.052 0.000 1.020 41 N HN 0.444 nan 8.380 nan 0.000 0.509 42 L N 1.128 122.511 121.223 0.266 0.000 2.013 42 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 42 L C 2.140 179.042 176.870 0.054 0.000 1.073 42 L CA 2.093 56.959 54.840 0.044 0.000 0.753 42 L CB -0.883 40.939 42.059 -0.395 0.000 0.890 42 L HN 0.287 nan 8.230 nan 0.000 0.432 43 A N -1.479 121.408 122.820 0.112 0.000 2.168 43 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 43 A C 1.828 179.426 177.584 0.024 0.000 1.152 43 A CA 1.351 53.424 52.037 0.060 0.000 0.716 43 A CB -0.601 18.405 19.000 0.011 0.000 0.794 43 A HN 0.568 nan 8.150 nan 0.000 0.465 44 D N -0.223 120.198 120.400 0.036 0.000 2.162 44 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 44 D C 2.038 178.356 176.300 0.031 0.000 0.967 44 D CA 1.809 55.824 54.000 0.025 0.000 0.840 44 D CB -0.133 40.682 40.800 0.025 0.000 0.972 44 D HN 0.482 nan 8.370 nan 0.000 0.482 45 V N -2.167 117.777 119.914 0.051 0.000 3.590 45 V HA 0.525 4.645 4.120 -0.001 0.000 0.265 45 V C 0.874 176.984 176.094 0.027 0.000 1.239 45 V CA 0.503 62.833 62.300 0.050 0.000 1.117 45 V CB 0.034 31.910 31.823 0.089 0.000 0.818 45 V HN 0.075 nan 8.190 nan 0.000 0.451 46 A N 0.771 123.598 122.820 0.011 0.000 3.422 46 A HA 0.691 5.010 4.320 -0.001 0.000 0.271 46 A C -2.983 174.587 177.584 -0.022 0.000 1.104 46 A CA -1.060 50.968 52.037 -0.015 0.000 0.899 46 A CB 0.083 19.060 19.000 -0.038 0.000 1.309 46 A HN 0.334 nan 8.150 nan 0.000 0.580 47 P HA 0.259 nan 4.420 nan 0.000 0.261 47 P C 1.265 178.534 177.300 -0.051 0.000 1.183 47 P CA 2.294 65.374 63.100 -0.033 0.000 0.761 47 P CB 0.679 32.360 31.700 -0.032 0.000 0.785 48 G N 1.568 110.329 108.800 -0.064 0.000 2.184 48 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.264 48 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.264 48 G C 0.248 175.081 174.900 -0.110 0.000 0.975 48 G CA 0.004 45.050 45.100 -0.090 0.000 0.642 48 G HN 0.506 nan 8.290 nan 0.000 0.536 49 K N 0.386 120.733 120.400 -0.088 0.000 2.090 49 K HA 0.774 5.094 4.320 -0.001 0.000 0.249 49 K C -0.088 176.440 176.600 -0.120 0.000 0.995 49 K CA -0.225 55.978 56.287 -0.139 0.000 0.914 49 K CB 1.638 34.065 32.500 -0.121 0.000 1.057 49 K HN 0.192 nan 8.250 nan 0.000 0.462 50 S N 0.602 116.153 115.700 -0.249 0.000 2.564 50 S HA 0.433 4.902 4.470 -0.001 0.000 0.274 50 S C -0.293 174.209 174.600 -0.162 0.000 1.124 50 S CA -0.855 57.201 58.200 -0.240 0.000 0.869 50 S CB 1.257 64.330 63.200 -0.212 0.000 1.105 50 S HN 0.319 nan 8.310 nan 0.000 0.472 51 I N 2.316 122.749 120.570 -0.228 0.000 2.648 51 I HA 0.512 4.681 4.170 -0.001 0.000 0.284 51 I C 0.940 177.159 176.117 0.169 0.000 1.153 51 I CA 0.776 62.002 61.300 -0.123 0.000 1.426 51 I CB -0.143 37.704 38.000 -0.254 0.000 1.381 51 I HN 0.874 nan 8.210 nan 0.000 0.571 52 G N 2.558 111.477 108.800 0.198 0.000 2.596 52 G HA2 0.503 4.463 3.960 -0.001 0.000 0.296 52 G HA3 0.503 4.463 3.960 -0.001 0.000 0.296 52 G C -0.023 174.967 174.900 0.150 0.000 1.513 52 G CA 0.133 45.338 45.100 0.176 0.000 0.851 52 G HN 0.976 nan 8.290 nan 0.000 0.548 53 G N 0.038 108.935 108.800 0.161 0.000 2.195 53 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.224 53 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.224 53 G C -0.039 174.948 174.900 0.145 0.000 0.990 53 G CA 0.365 45.586 45.100 0.201 0.000 0.639 53 G HN 0.817 nan 8.290 nan 0.000 0.514 54 D N 1.007 121.483 120.400 0.126 0.000 2.339 54 D HA 0.360 4.999 4.640 -0.001 0.000 0.245 54 D C 1.083 177.433 176.300 0.084 0.000 1.115 54 D CA -0.214 53.850 54.000 0.107 0.000 0.917 54 D CB 0.974 41.850 40.800 0.127 0.000 1.192 54 D HN 0.044 nan 8.370 nan 0.000 0.428 55 I N 1.637 122.247 120.570 0.065 0.000 2.648 55 I HA -0.017 4.152 4.170 -0.001 0.000 0.284 55 I C 0.206 176.387 176.117 0.107 0.000 1.153 55 I CA 0.185 61.516 61.300 0.052 0.000 1.426 55 I CB -0.344 37.668 38.000 0.019 0.000 1.381 55 I HN 0.217 nan 8.210 nan 0.000 0.571 56 F N 5.119 125.046 119.950 -0.038 0.000 2.426 56 F HA 0.269 4.796 4.527 -0.001 0.000 0.348 56 F C 1.284 177.053 175.800 -0.051 0.000 1.124 56 F CA -0.184 57.774 58.000 -0.070 0.000 1.008 56 F CB 1.491 40.435 39.000 -0.093 0.000 1.139 56 F HN 0.488 nan 8.300 nan 0.000 0.452 57 S N 3.218 118.565 115.700 -0.589 0.000 2.428 57 S HA -0.153 4.316 4.470 -0.001 0.000 0.230 57 S C 0.768 175.153 174.600 -0.358 0.000 1.014 57 S CA 1.057 59.024 58.200 -0.388 0.000 0.957 57 S CB -0.523 62.458 63.200 -0.365 0.000 0.784 57 S HN 0.809 nan 8.310 nan 0.000 0.499 58 N N 0.773 119.098 118.700 -0.626 0.000 2.740 58 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 58 N C 0.511 175.914 175.510 -0.178 0.000 1.062 58 N CA 0.340 53.250 53.050 -0.234 0.000 0.704 58 N CB -1.161 37.250 38.487 -0.127 0.000 0.968 58 N HN 0.429 nan 8.380 nan 0.000 0.547 59 R N -0.027 120.334 120.500 -0.231 0.000 2.189 59 R HA -0.021 4.318 4.340 -0.001 0.000 0.223 59 R C 0.974 177.231 176.300 -0.072 0.000 1.092 59 R CA 1.354 57.371 56.100 -0.137 0.000 0.989 59 R CB 0.032 30.240 30.300 -0.153 0.000 0.876 59 R HN 0.549 nan 8.270 nan 0.000 0.457 60 E N -0.737 119.438 120.200 -0.041 0.000 2.489 60 E HA 0.059 4.409 4.350 -0.001 0.000 0.193 60 E C 0.729 177.333 176.600 0.007 0.000 1.057 60 E CA 0.331 56.733 56.400 0.004 0.000 0.866 60 E CB 0.615 30.346 29.700 0.053 0.000 0.916 60 E HN 0.460 nan 8.360 nan 0.000 0.500 61 G N 2.154 110.943 108.800 -0.019 0.000 2.153 61 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.252 61 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.252 61 G C 0.799 175.675 174.900 -0.040 0.000 0.994 61 G CA 0.794 45.876 45.100 -0.031 0.000 0.698 61 G HN 0.273 nan 8.290 nan 0.000 0.521 62 K N -0.864 119.525 120.400 -0.019 0.000 2.296 62 K HA 0.273 4.592 4.320 -0.001 0.000 0.200 62 K C 1.173 177.640 176.600 -0.221 0.000 1.048 62 K CA 0.421 56.716 56.287 0.014 0.000 0.966 62 K CB 0.210 32.874 32.500 0.274 0.000 0.754 62 K HN 0.451 nan 8.250 nan 0.000 0.466 63 L N 2.077 122.991 121.223 -0.515 0.000 2.343 63 L HA 0.293 4.632 4.340 -0.001 0.000 0.275 63 L C -2.341 174.292 176.870 -0.395 0.000 1.056 63 L CA -2.684 51.624 54.840 -0.887 0.000 0.804 63 L CB 0.632 41.612 42.059 -1.798 0.000 1.203 63 L HN -0.206 nan 8.230 nan 0.000 0.440 64 P HA 0.041 nan 4.420 nan 0.000 0.261 64 P C -0.203 177.236 177.300 0.232 0.000 1.183 64 P CA 0.041 63.177 63.100 0.059 0.000 0.761 64 P CB 0.463 32.247 31.700 0.139 0.000 0.785 65 G N 2.216 111.098 108.800 0.137 0.000 2.471 65 G HA2 0.687 4.647 3.960 -0.001 0.000 0.332 65 G HA3 0.687 4.647 3.960 -0.001 0.000 0.332 65 G C -1.177 173.759 174.900 0.060 0.000 1.176 65 G CA -0.520 44.666 45.100 0.143 0.000 0.949 65 G HN 0.500 nan 8.290 nan 0.000 0.488 66 K N -0.148 120.261 120.400 0.016 0.000 2.583 66 K HA 0.293 4.613 4.320 -0.001 0.000 0.260 66 K C -0.528 176.046 176.600 -0.043 0.000 0.931 66 K CA -0.577 55.696 56.287 -0.024 0.000 0.849 66 K CB 1.482 33.949 32.500 -0.056 0.000 1.347 66 K HN 0.523 nan 8.250 nan 0.000 0.425 67 S N 1.168 116.846 115.700 -0.036 0.000 2.626 67 S HA 0.173 4.643 4.470 -0.001 0.000 0.303 67 S C 1.179 175.743 174.600 -0.060 0.000 1.256 67 S CA 1.426 59.602 58.200 -0.040 0.000 1.069 67 S CB 0.469 63.649 63.200 -0.033 0.000 0.807 67 S HN 0.970 nan 8.310 nan 0.000 0.500 68 G N 2.603 111.366 108.800 -0.062 0.000 2.184 68 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.264 68 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.264 68 G C 0.161 174.991 174.900 -0.117 0.000 0.975 68 G CA 0.498 45.551 45.100 -0.078 0.000 0.642 68 G HN 0.796 nan 8.290 nan 0.000 0.536 69 R N 0.831 121.250 120.500 -0.136 0.000 2.491 69 R HA 0.505 4.844 4.340 -0.001 0.000 0.283 69 R C -0.685 175.478 176.300 -0.228 0.000 1.072 69 R CA 0.578 56.539 56.100 -0.230 0.000 1.048 69 R CB 0.399 30.540 30.300 -0.265 0.000 0.983 69 R HN 0.086 nan 8.270 nan 0.000 0.450 70 T N 4.371 118.731 114.554 -0.323 0.000 2.824 70 T HA 0.295 4.644 4.350 -0.001 0.000 0.282 70 T C -1.299 173.177 174.700 -0.373 0.000 0.993 70 T CA -0.321 61.631 62.100 -0.245 0.000 0.967 70 T CB 0.550 69.310 68.868 -0.180 0.000 0.960 70 T HN 0.514 nan 8.240 nan 0.000 0.441 71 W N 2.413 123.620 121.300 -0.154 0.000 2.496 71 W HA 0.660 5.319 4.660 -0.001 0.000 0.327 71 W C 0.649 177.033 176.519 -0.226 0.000 1.086 71 W CA -0.822 56.410 57.345 -0.189 0.000 1.222 71 W CB 1.127 30.532 29.460 -0.091 0.000 1.304 71 W HN 0.330 nan 8.180 nan 0.000 0.547 72 R N 1.412 121.786 120.500 -0.210 0.000 2.837 72 R HA 0.457 4.796 4.340 -0.001 0.000 0.271 72 R C -0.761 175.304 176.300 -0.393 0.000 0.993 72 R CA -1.114 54.773 56.100 -0.354 0.000 0.931 72 R CB 2.492 32.463 30.300 -0.547 0.000 1.206 72 R HN 0.592 nan 8.270 nan 0.000 0.474 73 E N 0.492 120.645 120.200 -0.080 0.000 2.359 73 E HA 0.831 5.180 4.350 -0.001 0.000 0.266 73 E C -1.543 175.173 176.600 0.195 0.000 0.920 73 E CA -1.260 55.192 56.400 0.086 0.000 0.788 73 E CB 2.195 31.967 29.700 0.121 0.000 1.279 73 E HN 0.547 nan 8.360 nan 0.000 0.438 74 A N 1.490 124.430 122.820 0.199 0.000 2.549 74 A HA 0.474 4.794 4.320 -0.001 0.000 0.297 74 A C -1.638 176.015 177.584 0.115 0.000 1.061 74 A CA -0.967 51.108 52.037 0.064 0.000 0.690 74 A CB 1.452 20.298 19.000 -0.256 0.000 1.287 74 A HN 0.615 nan 8.150 nan 0.000 0.402 75 D N 1.234 121.742 120.400 0.180 0.000 2.345 75 D HA 0.502 5.142 4.640 -0.001 0.000 0.247 75 D C -0.095 176.291 176.300 0.143 0.000 1.108 75 D CA 0.401 54.480 54.000 0.132 0.000 0.894 75 D CB 0.820 41.658 40.800 0.064 0.000 1.203 75 D HN 0.293 nan 8.370 nan 0.000 0.430 76 I N 2.368 122.916 120.570 -0.037 0.000 2.569 76 I HA 0.193 4.363 4.170 -0.001 0.000 0.296 76 I C 0.476 176.475 176.117 -0.197 0.000 1.028 76 I CA -0.552 60.606 61.300 -0.236 0.000 1.082 76 I CB 1.530 39.023 38.000 -0.846 0.000 1.264 76 I HN 0.354 nan 8.210 nan 0.000 0.429 77 N N 2.607 121.210 118.700 -0.162 0.000 2.828 77 N HA -0.292 4.447 4.740 -0.001 0.000 0.248 77 N C -0.318 175.173 175.510 -0.031 0.000 1.044 77 N CA 0.812 53.799 53.050 -0.106 0.000 0.851 77 N CB -1.686 36.731 38.487 -0.116 0.000 1.136 77 N HN 0.672 nan 8.380 nan 0.000 0.572 78 Y N 1.551 121.790 120.300 -0.101 0.000 2.359 78 Y HA 0.333 4.883 4.550 -0.001 0.000 0.330 78 Y C 1.878 177.721 175.900 -0.095 0.000 1.143 78 Y CA 1.230 59.281 58.100 -0.081 0.000 1.318 78 Y CB 0.755 39.168 38.460 -0.078 0.000 1.234 78 Y HN 0.200 nan 8.280 nan 0.000 0.522 79 T N -0.468 113.519 114.554 -0.945 0.000 3.232 79 T HA 0.352 4.701 4.350 -0.001 0.000 0.259 79 T C 0.038 174.164 174.700 -0.958 0.000 0.987 79 T CA 0.443 62.127 62.100 -0.693 0.000 1.096 79 T CB -0.374 68.282 68.868 -0.354 0.000 1.131 79 T HN 0.701 nan 8.240 nan 0.000 0.445 80 S N -0.633 114.460 115.700 -1.012 0.000 2.611 80 S HA 0.693 5.163 4.470 -0.001 0.000 0.268 80 S C 0.246 174.731 174.600 -0.192 0.000 1.156 80 S CA -0.141 57.736 58.200 -0.539 0.000 0.817 80 S CB 1.165 64.231 63.200 -0.223 0.000 1.122 80 S HN 1.828 nan 8.310 nan 0.000 0.466 81 G N 0.389 109.215 108.800 0.043 0.000 2.615 81 G HA2 0.001 3.960 3.960 -0.001 0.000 0.218 81 G HA3 0.001 3.960 3.960 -0.001 0.000 0.218 81 G C -0.572 174.442 174.900 0.190 0.000 1.339 81 G CA -0.386 44.753 45.100 0.066 0.000 0.884 81 G HN 1.117 nan 8.290 nan 0.000 0.559 82 F N 1.336 121.438 119.950 0.253 0.000 2.535 82 F HA 0.434 4.960 4.527 -0.001 0.000 0.332 82 F C 1.890 177.886 175.800 0.326 0.000 1.208 82 F CA 0.424 58.583 58.000 0.265 0.000 1.330 82 F CB 0.372 39.484 39.000 0.187 0.000 1.167 82 F HN 0.481 nan 8.300 nan 0.000 0.597 83 R N 1.401 122.147 120.500 0.410 0.000 2.643 83 R HA 0.084 4.423 4.340 -0.001 0.000 0.270 83 R C 0.128 176.605 176.300 0.293 0.000 1.061 83 R CA -0.524 55.714 56.100 0.229 0.000 1.107 83 R CB 0.199 30.568 30.300 0.115 0.000 0.999 83 R HN 0.681 nan 8.270 nan 0.000 0.460 84 N N -0.486 118.351 118.700 0.228 0.000 2.443 84 N HA 0.050 4.789 4.740 -0.001 0.000 0.294 84 N C -0.024 175.431 175.510 -0.091 0.000 1.289 84 N CA -0.536 52.586 53.050 0.121 0.000 0.966 84 N CB 0.243 38.796 38.487 0.110 0.000 1.122 84 N HN 0.300 nan 8.380 nan 0.000 0.569 85 S N -1.799 113.758 115.700 -0.239 0.000 2.558 85 S HA 0.091 4.561 4.470 -0.001 0.000 0.217 85 S C -0.724 173.606 174.600 -0.450 0.000 0.975 85 S CA -0.022 57.765 58.200 -0.688 0.000 0.912 85 S CB -0.329 62.617 63.200 -0.424 0.000 0.776 85 S HN 0.525 nan 8.310 nan 0.000 0.526 86 D N 2.885 123.175 120.400 -0.182 0.000 2.277 86 D HA 0.376 5.016 4.640 -0.001 0.000 0.249 86 D C 0.258 176.545 176.300 -0.022 0.000 1.134 86 D CA 0.062 54.049 54.000 -0.022 0.000 0.863 86 D CB 0.669 41.478 40.800 0.014 0.000 1.143 86 D HN 0.020 nan 8.370 nan 0.000 0.458 87 R N 1.749 122.308 120.500 0.099 0.000 2.651 87 R HA 0.518 4.857 4.340 -0.001 0.000 0.278 87 R C -0.583 175.940 176.300 0.371 0.000 1.010 87 R CA -0.846 55.338 56.100 0.140 0.000 0.896 87 R CB 2.153 32.491 30.300 0.063 0.000 1.211 87 R HN 0.450 nan 8.270 nan 0.000 0.456 88 I N 2.665 123.436 120.570 0.334 0.000 2.392 88 I HA 0.326 4.496 4.170 -0.001 0.000 0.295 88 I C -0.849 175.498 176.117 0.383 0.000 0.985 88 I CA -0.821 60.739 61.300 0.433 0.000 1.221 88 I CB 0.856 39.087 38.000 0.385 0.000 1.366 88 I HN 0.264 nan 8.210 nan 0.000 0.467 89 L N 8.483 129.932 121.223 0.378 0.000 2.341 89 L HA 0.478 4.818 4.340 -0.001 0.000 0.278 89 L C -1.282 175.941 176.870 0.589 0.000 1.005 89 L CA -0.713 54.300 54.840 0.287 0.000 0.818 89 L CB 1.428 43.420 42.059 -0.113 0.000 1.259 89 L HN 0.621 nan 8.230 nan 0.000 0.418 90 Y N 0.313 120.909 120.300 0.493 0.000 2.433 90 Y HA 0.584 5.133 4.550 -0.000 0.000 0.337 90 Y C 0.009 175.909 175.900 -0.000 0.000 1.026 90 Y CA -1.236 57.084 58.100 0.368 0.000 1.037 90 Y CB 0.917 39.569 38.460 0.319 0.000 1.245 90 Y HN 0.575 nan 8.280 nan 0.000 0.443 91 S N 0.914 116.324 115.700 -0.483 0.000 2.661 91 S HA 0.259 4.728 4.470 -0.001 0.000 0.265 91 S C 0.805 174.933 174.600 -0.787 0.000 1.225 91 S CA -0.062 57.495 58.200 -1.072 0.000 0.986 91 S CB 0.918 63.245 63.200 -1.456 0.000 1.008 91 S HN 0.867 nan 8.310 nan 0.000 0.565 92 S N 0.440 115.678 115.700 -0.770 0.000 2.453 92 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 92 S C 1.076 175.104 174.600 -0.953 0.000 1.005 92 S CA 0.826 58.569 58.200 -0.762 0.000 0.949 92 S CB -1.091 61.824 63.200 -0.473 0.000 0.774 92 S HN 0.940 nan 8.310 nan 0.000 0.510 93 N N -0.739 117.518 118.700 -0.738 0.000 2.279 93 N HA 0.196 4.935 4.740 -0.001 0.000 0.226 93 N C -0.747 174.565 175.510 -0.331 0.000 1.126 93 N CA -0.653 52.089 53.050 -0.512 0.000 0.846 93 N CB -0.496 37.836 38.487 -0.259 0.000 1.050 93 N HN 0.462 nan 8.380 nan 0.000 0.502 94 W N -0.111 121.168 121.300 -0.035 0.000 4.034 94 W HA -0.208 4.452 4.660 -0.000 0.000 0.345 94 W C -0.848 175.710 176.519 0.065 0.000 1.308 94 W CA -0.531 56.842 57.345 0.048 0.000 0.740 94 W CB -2.154 27.340 29.460 0.057 0.000 2.404 94 W HN 0.085 nan 8.180 nan 0.000 1.353 95 L N 1.483 122.771 121.223 0.109 0.000 2.380 95 L HA 0.445 4.784 4.340 -0.001 0.000 0.273 95 L C 0.921 178.036 176.870 0.409 0.000 1.138 95 L CA -0.180 54.797 54.840 0.230 0.000 0.832 95 L CB 0.321 42.530 42.059 0.249 0.000 1.124 95 L HN -0.015 nan 8.230 nan 0.000 0.454 96 I N 2.765 123.570 120.570 0.393 0.000 2.499 96 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 96 I C -1.024 175.254 176.117 0.268 0.000 1.048 96 I CA -0.560 60.992 61.300 0.421 0.000 1.062 96 I CB 1.707 39.890 38.000 0.305 0.000 1.238 96 I HN 0.386 nan 8.210 nan 0.000 0.426 97 Y N 4.588 125.035 120.300 0.245 0.000 2.630 97 Y HA 0.606 5.156 4.550 -0.001 0.000 0.337 97 Y C -0.232 175.757 175.900 0.149 0.000 1.051 97 Y CA -0.906 57.270 58.100 0.127 0.000 1.121 97 Y CB 2.098 40.545 38.460 -0.021 0.000 1.299 97 Y HN 0.456 nan 8.280 nan 0.000 0.498 98 K N -0.923 119.613 120.400 0.226 0.000 2.444 98 K HA 0.844 5.164 4.320 -0.001 0.000 0.252 98 K C -1.361 175.304 176.600 0.108 0.000 0.993 98 K CA -0.929 55.410 56.287 0.087 0.000 0.847 98 K CB 2.391 34.554 32.500 -0.562 0.000 1.340 98 K HN 0.513 nan 8.250 nan 0.000 0.446 99 T N -0.162 114.422 114.554 0.051 0.000 2.993 99 T HA 0.360 4.709 4.350 -0.001 0.000 0.312 99 T C -0.572 174.088 174.700 -0.067 0.000 1.115 99 T CA -0.382 61.635 62.100 -0.138 0.000 1.027 99 T CB 1.464 70.075 68.868 -0.428 0.000 1.116 99 T HN 0.808 nan 8.240 nan 0.000 0.464 100 T N -0.004 114.478 114.554 -0.119 0.000 3.200 100 T HA 0.305 4.655 4.350 -0.001 0.000 0.284 100 T C -0.116 174.501 174.700 -0.138 0.000 1.009 100 T CA -0.146 61.922 62.100 -0.054 0.000 0.907 100 T CB -0.174 68.692 68.868 -0.003 0.000 1.120 100 T HN 0.630 nan 8.240 nan 0.000 0.534 101 D N -0.478 119.792 120.400 -0.217 0.000 2.940 101 D HA 0.129 4.768 4.640 -0.001 0.000 0.366 101 D C -0.279 175.929 176.300 -0.154 0.000 1.446 101 D CA -0.726 53.177 54.000 -0.162 0.000 0.780 101 D CB -1.438 39.302 40.800 -0.099 0.000 1.206 101 D HN 0.433 nan 8.370 nan 0.000 0.454 102 H N 0.181 119.060 119.070 -0.319 0.000 2.672 102 H HA -0.237 4.319 4.556 -0.001 0.000 0.325 102 H C -0.441 174.677 175.328 -0.350 0.000 1.158 102 H CA 0.829 56.607 56.048 -0.451 0.000 1.134 102 H CB -1.976 27.699 29.762 -0.146 0.000 1.553 102 H HN 0.275 nan 8.280 nan 0.000 0.419 103 Y N -3.269 116.920 120.300 -0.186 0.000 4.409 103 Y HA -0.399 4.150 4.550 -0.001 0.000 0.228 103 Y C 1.611 177.297 175.900 -0.357 0.000 1.108 103 Y CA 1.215 59.093 58.100 -0.371 0.000 1.955 103 Y CB -2.186 36.360 38.460 0.144 0.000 1.615 103 Y HN 0.642 nan 8.280 nan 0.000 0.665 104 Q N -0.045 119.617 119.800 -0.229 0.000 2.134 104 Q HA 0.054 4.394 4.340 -0.001 0.000 0.195 104 Q C 1.118 176.999 176.000 -0.198 0.000 0.958 104 Q CA 1.469 57.198 55.803 -0.124 0.000 0.840 104 Q CB 0.403 29.106 28.738 -0.059 0.000 0.918 104 Q HN 0.602 nan 8.270 nan 0.000 0.467 105 T N -2.035 112.319 114.554 -0.333 0.000 2.906 105 T HA 0.651 5.000 4.350 -0.001 0.000 0.295 105 T C -0.868 173.573 174.700 -0.432 0.000 1.061 105 T CA -0.765 61.188 62.100 -0.245 0.000 1.000 105 T CB 1.369 70.171 68.868 -0.110 0.000 1.103 105 T HN -0.061 nan 8.240 nan 0.000 0.486 106 F N 0.149 120.104 119.950 0.009 0.000 2.588 106 F HA 0.706 5.232 4.527 -0.001 0.000 0.314 106 F C 0.239 176.105 175.800 0.110 0.000 1.069 106 F CA -0.675 57.349 58.000 0.040 0.000 0.931 106 F CB 2.973 41.975 39.000 0.003 0.000 1.260 106 F HN 0.683 nan 8.300 nan 0.000 0.465 107 T N 1.388 116.131 114.554 0.316 0.000 2.881 107 T HA 0.254 4.604 4.350 -0.001 0.000 0.290 107 T C -0.797 173.851 174.700 -0.087 0.000 1.000 107 T CA -0.990 61.182 62.100 0.121 0.000 0.978 107 T CB 1.700 70.553 68.868 -0.024 0.000 0.997 107 T HN 0.488 nan 8.240 nan 0.000 0.443 108 K N 3.181 123.327 120.400 -0.424 0.000 2.412 108 K HA 0.237 4.557 4.320 -0.001 0.000 0.281 108 K C 0.847 177.209 176.600 -0.397 0.000 1.027 108 K CA -0.021 55.692 56.287 -0.957 0.000 0.989 108 K CB 0.173 32.219 32.500 -0.756 0.000 0.935 108 K HN 0.740 nan 8.250 nan 0.000 0.475 109 I N 0.286 120.675 120.570 -0.301 0.000 4.456 109 I HA 0.262 4.431 4.170 -0.001 0.000 0.329 109 I C 0.117 176.192 176.117 -0.069 0.000 1.313 109 I CA -0.633 60.587 61.300 -0.134 0.000 1.205 109 I CB 0.407 38.356 38.000 -0.084 0.000 1.179 109 I HN 0.299 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.463 120.500 -0.061 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.342 30.300 0.070 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535