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 1bng_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NcDRILYSSD WLIYKTTDcY 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 0.000 176.116 176.117 -0.002 0.000 1.063 4 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 4 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 5 N N 2.612 121.308 118.700 -0.007 0.000 2.286 5 N HA 0.072 4.812 4.740 -0.000 0.000 0.245 5 N C -0.435 175.041 175.510 -0.057 0.000 1.363 5 N CA -0.279 52.776 53.050 0.009 0.000 0.822 5 N CB 0.649 39.095 38.487 -0.068 0.000 1.345 5 N HN 0.546 nan 8.380 nan 0.000 0.494 6 T N -2.917 111.608 114.554 -0.049 0.000 2.943 6 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 6 T C 0.953 175.624 174.700 -0.049 0.000 1.015 6 T CA -0.568 61.480 62.100 -0.088 0.000 1.042 6 T CB 0.748 69.617 68.868 0.002 0.000 1.055 6 T HN -0.137 nan 8.240 nan 0.000 0.500 7 F N 0.782 120.771 119.950 0.065 0.000 2.095 7 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 7 F C 2.395 178.232 175.800 0.061 0.000 1.104 7 F CA 1.567 59.607 58.000 0.067 0.000 1.232 7 F CB -0.508 38.526 39.000 0.057 0.000 0.987 7 F HN 0.625 nan 8.300 nan 0.000 0.475 8 D N -0.454 120.092 120.400 0.244 0.000 2.123 8 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 8 D C 2.514 178.885 176.300 0.119 0.000 0.976 8 D CA 1.392 55.483 54.000 0.152 0.000 0.831 8 D CB -0.767 40.101 40.800 0.114 0.000 0.974 8 D HN 0.353 nan 8.370 nan 0.000 0.469 9 G N 1.131 109.994 108.800 0.106 0.000 2.446 9 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 9 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 9 G C 1.870 176.846 174.900 0.127 0.000 1.168 9 G CA 0.844 46.005 45.100 0.102 0.000 0.771 9 G HN 0.215 nan 8.290 nan 0.000 0.551 10 V N 1.418 121.393 119.914 0.103 0.000 2.379 10 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 10 V C 3.300 179.446 176.094 0.087 0.000 1.044 10 V CA 1.732 64.077 62.300 0.075 0.000 1.036 10 V CB -0.838 30.994 31.823 0.016 0.000 0.664 10 V HN 0.475 nan 8.190 nan 0.000 0.453 11 A N 0.305 123.193 122.820 0.114 0.000 1.892 11 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 11 A C 1.999 179.622 177.584 0.066 0.000 1.188 11 A CA 2.315 54.419 52.037 0.113 0.000 0.631 11 A CB -0.668 18.417 19.000 0.143 0.000 0.822 11 A HN 0.537 nan 8.150 nan 0.000 0.447 12 D N -1.902 118.536 120.400 0.063 0.000 2.097 12 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 12 D C 1.737 178.025 176.300 -0.020 0.000 0.984 12 D CA 1.430 55.435 54.000 0.008 0.000 0.826 12 D CB -0.577 40.237 40.800 0.024 0.000 0.973 12 D HN 0.545 nan 8.370 nan 0.000 0.460 13 Y N 1.539 121.823 120.300 -0.026 0.000 2.069 13 Y HA -0.248 4.302 4.550 -0.000 0.000 0.278 13 Y C 2.363 178.211 175.900 -0.087 0.000 1.175 13 Y CA 1.514 59.635 58.100 0.035 0.000 1.134 13 Y CB -0.491 38.005 38.460 0.059 0.000 0.965 13 Y HN -0.075 nan 8.280 nan 0.000 0.498 14 L N -0.258 121.005 121.223 0.067 0.000 1.990 14 L HA -0.347 3.993 4.340 -0.000 0.000 0.213 14 L C 2.598 179.175 176.870 -0.488 0.000 1.072 14 L CA 1.922 56.673 54.840 -0.148 0.000 0.755 14 L CB -0.758 41.233 42.059 -0.113 0.000 0.889 14 L HN 0.347 nan 8.230 nan 0.000 0.432 15 Q N -0.968 118.618 119.800 -0.358 0.000 2.135 15 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 15 Q C 2.111 177.705 176.000 -0.677 0.000 0.981 15 Q CA 2.141 57.675 55.803 -0.448 0.000 0.856 15 Q CB -0.195 28.434 28.738 -0.182 0.000 0.902 15 Q HN 0.558 nan 8.270 nan 0.000 0.425 16 T N -0.569 113.542 114.554 -0.738 0.000 2.901 16 T HA -0.053 4.297 4.350 -0.000 0.000 0.252 16 T C 1.168 175.058 174.700 -1.350 0.000 1.035 16 T CA 0.891 62.387 62.100 -1.007 0.000 1.142 16 T CB -0.168 67.977 68.868 -1.205 0.000 0.869 16 T HN 0.259 nan 8.240 nan 0.000 0.442 17 Y N 0.365 120.199 120.300 -0.777 0.000 2.500 17 Y HA 0.220 4.770 4.550 -0.000 0.000 0.270 17 Y C 0.871 176.459 175.900 -0.520 0.000 1.134 17 Y CA -0.428 57.280 58.100 -0.652 0.000 1.293 17 Y CB -0.677 37.410 38.460 -0.621 0.000 1.063 17 Y HN 0.458 nan 8.280 nan 0.000 0.534 18 H N -0.219 118.623 119.070 -0.379 0.000 2.899 18 H HA -0.208 4.348 4.556 -0.000 0.000 0.282 18 H C 0.005 175.395 175.328 0.104 0.000 1.198 18 H CA 0.802 56.624 56.048 -0.376 0.000 1.140 18 H CB -1.620 28.066 29.762 -0.128 0.000 1.317 18 H HN 0.425 nan 8.280 nan 0.000 0.375 19 K N -0.479 120.033 120.400 0.187 0.000 2.579 19 K HA 0.581 4.900 4.320 -0.000 0.000 0.284 19 K C -1.109 175.606 176.600 0.192 0.000 0.990 19 K CA -1.094 55.331 56.287 0.230 0.000 0.880 19 K CB 1.821 34.456 32.500 0.226 0.000 1.488 19 K HN 0.009 nan 8.250 nan 0.000 0.425 20 L N 1.321 122.582 121.223 0.064 0.000 2.418 20 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 20 L C -2.043 174.734 176.870 -0.156 0.000 1.143 20 L CA -2.088 52.680 54.840 -0.120 0.000 0.809 20 L CB 0.644 42.566 42.059 -0.227 0.000 1.124 20 L HN 0.541 nan 8.230 nan 0.000 0.456 21 P HA 0.002 nan 4.420 nan 0.000 0.271 21 P C -0.235 176.994 177.300 -0.118 0.000 1.233 21 P CA -0.251 62.476 63.100 -0.622 0.000 0.789 21 P CB 0.474 31.787 31.700 -0.645 0.000 0.951 22 D N 0.262 120.587 120.400 -0.125 0.000 2.309 22 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 22 D C 1.082 177.349 176.300 -0.055 0.000 0.968 22 D CA 0.910 54.882 54.000 -0.047 0.000 0.882 22 D CB -0.439 40.333 40.800 -0.047 0.000 0.918 22 D HN 0.481 nan 8.370 nan 0.000 0.503 23 N N -0.144 118.487 118.700 -0.115 0.000 2.434 23 N HA -0.137 4.603 4.740 -0.000 0.000 0.196 23 N C -0.382 174.908 175.510 -0.367 0.000 1.183 23 N CA -0.010 52.902 53.050 -0.231 0.000 0.849 23 N CB -0.181 38.122 38.487 -0.306 0.000 0.992 23 N HN 0.134 nan 8.380 nan 0.000 0.460 24 Y N 1.293 121.541 120.300 -0.085 0.000 2.377 24 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 24 Y C 0.530 176.398 175.900 -0.052 0.000 1.011 24 Y CA -1.134 56.924 58.100 -0.070 0.000 1.093 24 Y CB 1.503 39.930 38.460 -0.055 0.000 1.201 24 Y HN -0.015 nan 8.280 nan 0.000 0.455 25 I N -0.647 119.971 120.570 0.079 0.000 2.828 25 I HA 0.728 4.898 4.170 -0.000 0.000 0.302 25 I C -0.173 175.963 176.117 0.031 0.000 1.101 25 I CA -1.062 60.257 61.300 0.032 0.000 1.031 25 I CB 2.302 40.283 38.000 -0.031 0.000 1.231 25 I HN 0.556 nan 8.210 nan 0.000 0.427 26 T N 0.426 115.005 114.554 0.042 0.000 2.788 26 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 26 T C 0.778 175.490 174.700 0.019 0.000 1.007 26 T CA -0.500 61.629 62.100 0.049 0.000 1.005 26 T CB 1.249 70.159 68.868 0.070 0.000 1.012 26 T HN 0.789 nan 8.240 nan 0.000 0.530 27 K N 0.411 120.843 120.400 0.052 0.000 2.103 27 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 27 K C 2.728 179.440 176.600 0.186 0.000 1.048 27 K CA 1.436 57.800 56.287 0.128 0.000 0.930 27 K CB -0.353 32.293 32.500 0.244 0.000 0.716 27 K HN 0.524 nan 8.250 nan 0.000 0.444 28 S N 1.412 117.189 115.700 0.128 0.000 2.356 28 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 28 S C 1.784 176.445 174.600 0.102 0.000 1.032 28 S CA 1.416 59.683 58.200 0.112 0.000 1.005 28 S CB -0.180 63.068 63.200 0.079 0.000 0.867 28 S HN 0.363 nan 8.310 nan 0.000 0.449 29 E N 1.457 121.703 120.200 0.076 0.000 2.051 29 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 29 E C 2.407 179.048 176.600 0.068 0.000 0.991 29 E CA 1.020 57.455 56.400 0.058 0.000 0.799 29 E CB -0.311 29.411 29.700 0.037 0.000 0.748 29 E HN 0.500 nan 8.360 nan 0.000 0.449 30 A N 1.410 124.267 122.820 0.062 0.000 1.883 30 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 30 A C 2.117 179.867 177.584 0.276 0.000 1.186 30 A CA 1.674 53.761 52.037 0.084 0.000 0.624 30 A CB -0.582 18.328 19.000 -0.150 0.000 0.822 30 A HN 0.186 nan 8.150 nan 0.000 0.444 31 Q N -0.824 119.181 119.800 0.342 0.000 2.061 31 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 31 Q C 2.387 178.475 176.000 0.147 0.000 0.984 31 Q CA 1.562 57.524 55.803 0.265 0.000 0.846 31 Q CB -0.428 28.425 28.738 0.192 0.000 0.902 31 Q HN 0.698 nan 8.270 nan 0.000 0.421 32 A N 0.450 123.340 122.820 0.116 0.000 2.076 32 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 32 A C 1.860 179.486 177.584 0.071 0.000 1.160 32 A CA 1.087 53.169 52.037 0.076 0.000 0.653 32 A CB -0.419 18.618 19.000 0.062 0.000 0.801 32 A HN 0.313 nan 8.150 nan 0.000 0.455 33 L N -2.117 119.160 121.223 0.090 0.000 2.529 33 L HA 0.235 4.575 4.340 -0.000 0.000 0.223 33 L C 1.586 178.508 176.870 0.086 0.000 1.113 33 L CA 0.616 55.502 54.840 0.076 0.000 0.861 33 L CB 0.085 42.185 42.059 0.068 0.000 1.012 33 L HN 0.566 nan 8.230 nan 0.000 0.461 34 G N -1.251 107.614 108.800 0.108 0.000 2.159 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.170 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.170 34 G C -0.303 174.670 174.900 0.123 0.000 1.007 34 G CA -0.493 44.657 45.100 0.084 0.000 0.672 34 G HN 0.235 nan 8.290 nan 0.000 0.507 35 W N 1.877 123.171 121.300 -0.011 0.000 2.381 35 W HA 0.524 5.184 4.660 -0.000 0.000 0.321 35 W C -0.239 176.270 176.519 -0.015 0.000 1.407 35 W CA -0.582 56.751 57.345 -0.020 0.000 1.274 35 W CB 0.793 30.238 29.460 -0.023 0.000 1.310 35 W HN 0.269 nan 8.180 nan 0.000 0.551 36 V N 9.501 129.158 119.914 -0.429 0.000 2.350 36 V HA 0.333 4.453 4.120 -0.000 0.000 0.285 36 V C 1.101 176.746 176.094 -0.748 0.000 1.014 36 V CA -0.072 61.901 62.300 -0.546 0.000 0.831 36 V CB 0.372 32.054 31.823 -0.235 0.000 1.000 36 V HN 0.861 nan 8.190 nan 0.000 0.433 37 A N 3.858 126.048 122.820 -1.050 0.000 1.892 37 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 37 A C 2.231 179.747 177.584 -0.115 0.000 1.188 37 A CA 2.470 54.117 52.037 -0.650 0.000 0.631 37 A CB -0.439 18.230 19.000 -0.551 0.000 0.822 37 A HN 0.709 nan 8.150 nan 0.000 0.447 38 S N -0.737 114.918 115.700 -0.074 0.000 2.500 38 S HA -0.074 4.396 4.470 -0.000 0.000 0.239 38 S C 1.715 176.418 174.600 0.172 0.000 0.989 38 S CA 1.382 59.660 58.200 0.130 0.000 0.951 38 S CB -0.107 63.115 63.200 0.037 0.000 0.759 38 S HN 0.603 nan 8.310 nan 0.000 0.523 39 K N 0.043 120.404 120.400 -0.065 0.000 2.334 39 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 39 K C 1.036 177.338 176.600 -0.496 0.000 1.045 39 K CA 0.436 56.634 56.287 -0.147 0.000 1.004 39 K CB 0.241 32.671 32.500 -0.116 0.000 0.837 39 K HN 0.331 nan 8.250 nan 0.000 0.510 40 G N 3.628 112.048 108.800 -0.632 0.000 2.314 40 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.292 40 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.292 40 G C -0.060 174.687 174.900 -0.255 0.000 1.059 40 G CA 0.645 45.278 45.100 -0.778 0.000 0.982 40 G HN 0.489 nan 8.290 nan 0.000 0.505 41 N N -0.591 118.105 118.700 -0.007 0.000 2.234 41 N HA 0.198 4.938 4.740 -0.000 0.000 0.227 41 N C 1.624 177.251 175.510 0.196 0.000 1.151 41 N CA 0.099 53.191 53.050 0.069 0.000 0.865 41 N CB 0.193 38.701 38.487 0.036 0.000 1.066 41 N HN 0.405 nan 8.380 nan 0.000 0.515 42 L N 1.141 122.534 121.223 0.283 0.000 2.013 42 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 42 L C 2.227 179.154 176.870 0.094 0.000 1.073 42 L CA 2.003 56.907 54.840 0.107 0.000 0.753 42 L CB -0.881 41.037 42.059 -0.235 0.000 0.890 42 L HN 0.297 nan 8.230 nan 0.000 0.432 43 A N -1.313 121.597 122.820 0.151 0.000 2.015 43 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 43 A C 1.942 179.546 177.584 0.033 0.000 1.163 43 A CA 1.686 53.769 52.037 0.077 0.000 0.646 43 A CB -0.628 18.383 19.000 0.018 0.000 0.806 43 A HN 0.549 nan 8.150 nan 0.000 0.448 44 D N -0.293 120.133 120.400 0.043 0.000 2.137 44 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 44 D C 2.256 178.574 176.300 0.030 0.000 0.970 44 D CA 1.892 55.908 54.000 0.026 0.000 0.837 44 D CB -0.309 40.506 40.800 0.025 0.000 0.981 44 D HN 0.454 nan 8.370 nan 0.000 0.475 45 V N -1.273 118.672 119.914 0.051 0.000 2.535 45 V HA 0.321 4.441 4.120 -0.000 0.000 0.246 45 V C 1.082 177.193 176.094 0.028 0.000 1.045 45 V CA 1.030 63.359 62.300 0.049 0.000 1.058 45 V CB -0.363 31.511 31.823 0.085 0.000 0.689 45 V HN 0.092 nan 8.190 nan 0.000 0.461 46 A N 1.894 124.723 122.820 0.015 0.000 3.216 46 A HA 0.675 4.994 4.320 -0.000 0.000 0.321 46 A C -2.739 174.832 177.584 -0.021 0.000 1.042 46 A CA -1.392 50.638 52.037 -0.012 0.000 0.838 46 A CB -0.050 18.928 19.000 -0.037 0.000 1.136 46 A HN 0.411 nan 8.150 nan 0.000 0.483 47 P HA 0.138 nan 4.420 nan 0.000 0.261 47 P C 1.137 178.411 177.300 -0.042 0.000 1.173 47 P CA 2.142 65.227 63.100 -0.024 0.000 0.760 47 P CB 0.673 32.359 31.700 -0.023 0.000 0.783 48 G N 1.660 110.430 108.800 -0.051 0.000 2.179 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 48 G C 0.152 174.986 174.900 -0.110 0.000 0.977 48 G CA 0.012 45.065 45.100 -0.078 0.000 0.641 48 G HN 0.558 nan 8.290 nan 0.000 0.533 49 K N 0.502 120.844 120.400 -0.098 0.000 2.098 49 K HA 0.757 5.076 4.320 -0.000 0.000 0.258 49 K C -0.199 176.298 176.600 -0.172 0.000 0.973 49 K CA -0.328 55.861 56.287 -0.164 0.000 0.898 49 K CB 1.763 34.177 32.500 -0.143 0.000 1.057 49 K HN 0.130 nan 8.250 nan 0.000 0.447 50 S N 0.949 116.449 115.700 -0.334 0.000 2.570 50 S HA 0.499 4.968 4.470 -0.000 0.000 0.286 50 S C -0.286 174.147 174.600 -0.279 0.000 1.099 50 S CA -0.815 57.165 58.200 -0.366 0.000 0.913 50 S CB 1.230 64.144 63.200 -0.476 0.000 1.085 50 S HN 0.323 nan 8.310 nan 0.000 0.480 51 I N 2.542 122.955 120.570 -0.262 0.000 2.416 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.288 51 I C 0.815 177.032 176.117 0.166 0.000 1.051 51 I CA 0.421 61.630 61.300 -0.151 0.000 1.375 51 I CB 0.202 38.013 38.000 -0.314 0.000 1.407 51 I HN 0.804 nan 8.210 nan 0.000 0.516 52 G N 2.684 111.617 108.800 0.221 0.000 2.616 52 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 52 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 52 G C -0.025 174.963 174.900 0.148 0.000 1.489 52 G CA 0.124 45.344 45.100 0.199 0.000 0.836 52 G HN 0.902 nan 8.290 nan 0.000 0.527 53 G N 0.016 108.913 108.800 0.163 0.000 2.211 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 53 G C -0.065 174.914 174.900 0.132 0.000 0.997 53 G CA 0.291 45.505 45.100 0.191 0.000 0.652 53 G HN 0.793 nan 8.290 nan 0.000 0.500 54 D N 1.026 121.497 120.400 0.118 0.000 2.339 54 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 54 D C 0.926 177.273 176.300 0.079 0.000 1.115 54 D CA -0.185 53.871 54.000 0.094 0.000 0.917 54 D CB 1.074 41.938 40.800 0.108 0.000 1.192 54 D HN 0.027 nan 8.370 nan 0.000 0.428 55 I N 1.796 122.399 120.570 0.054 0.000 2.618 55 I HA -0.028 4.141 4.170 -0.000 0.000 0.284 55 I C 0.178 176.352 176.117 0.096 0.000 1.146 55 I CA 0.096 61.422 61.300 0.043 0.000 1.425 55 I CB -0.197 37.806 38.000 0.005 0.000 1.383 55 I HN 0.237 nan 8.210 nan 0.000 0.562 56 F N 6.271 126.204 119.950 -0.028 0.000 2.411 56 F HA 0.210 4.736 4.527 -0.000 0.000 0.352 56 F C 1.352 177.120 175.800 -0.052 0.000 1.123 56 F CA -0.434 57.535 58.000 -0.052 0.000 1.044 56 F CB 1.446 40.425 39.000 -0.035 0.000 1.135 56 F HN 0.589 nan 8.300 nan 0.000 0.461 57 S N 3.702 118.984 115.700 -0.697 0.000 2.368 57 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 57 S C 1.043 175.294 174.600 -0.583 0.000 1.029 57 S CA 1.203 59.101 58.200 -0.503 0.000 0.988 57 S CB -0.584 62.378 63.200 -0.397 0.000 0.838 57 S HN 0.929 nan 8.310 nan 0.000 0.462 58 N N 0.482 118.517 118.700 -1.107 0.000 2.780 58 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 58 N C 0.756 176.068 175.510 -0.330 0.000 1.102 58 N CA 1.395 54.086 53.050 -0.599 0.000 0.697 58 N CB -2.036 36.276 38.487 -0.291 0.000 1.028 58 N HN 0.686 nan 8.380 nan 0.000 0.554 59 R N -0.312 119.979 120.500 -0.347 0.000 2.083 59 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 59 R C 2.038 178.258 176.300 -0.133 0.000 1.137 59 R CA 2.263 58.242 56.100 -0.201 0.000 0.951 59 R CB -1.443 nan 30.300 nan 0.000 0.851 59 R HN 0.546 nan 8.270 nan 0.000 0.434 60 E N -0.892 119.236 120.200 -0.119 0.000 2.409 60 E HA 0.190 4.540 4.350 -0.000 0.000 0.198 60 E C 1.495 178.061 176.600 -0.056 0.000 1.024 60 E CA 0.213 56.581 56.400 -0.054 0.000 0.861 60 E CB -0.603 29.099 29.700 0.003 0.000 0.788 60 E HN 1.251 nan 8.360 nan 0.000 0.521 61 G N 0.184 108.924 108.800 -0.099 0.000 2.323 61 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.292 61 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.292 61 G C 0.843 175.674 174.900 -0.116 0.000 1.040 61 G CA 0.948 45.983 45.100 -0.108 0.000 0.942 61 G HN 0.706 nan 8.290 nan 0.000 0.506 62 K N -0.918 119.402 120.400 -0.134 0.000 2.459 62 K HA 0.671 4.991 4.320 -0.000 0.000 0.193 62 K C 0.961 177.328 176.600 -0.389 0.000 1.030 62 K CA 1.207 57.422 56.287 -0.119 0.000 1.026 62 K CB 0.259 32.831 32.500 0.120 0.000 0.809 62 K HN 0.666 nan 8.250 nan 0.000 0.504 63 L N 1.184 122.048 121.223 -0.598 0.000 2.346 63 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 63 L C -2.398 174.203 176.870 -0.448 0.000 1.007 63 L CA -2.679 51.603 54.840 -0.929 0.000 0.818 63 L CB 2.291 43.289 42.059 -1.768 0.000 1.284 63 L HN -0.013 nan 8.230 nan 0.000 0.424 64 P HA 0.003 nan 4.420 nan 0.000 0.257 64 P C -0.116 177.346 177.300 0.270 0.000 1.189 64 P CA 0.092 63.246 63.100 0.091 0.000 0.780 64 P CB 0.344 32.171 31.700 0.213 0.000 0.772 65 G N 3.047 111.932 108.800 0.142 0.000 2.448 65 G HA2 0.516 4.476 3.960 -0.000 0.000 0.285 65 G HA3 0.516 4.476 3.960 -0.000 0.000 0.285 65 G C -0.663 174.287 174.900 0.083 0.000 1.176 65 G CA -0.331 44.851 45.100 0.136 0.000 0.852 65 G HN 0.544 nan 8.290 nan 0.000 0.530 66 K N -0.662 119.766 120.400 0.046 0.000 2.642 66 K HA 0.341 4.661 4.320 -0.000 0.000 0.290 66 K C -0.496 176.091 176.600 -0.022 0.000 1.006 66 K CA -0.665 55.624 56.287 0.003 0.000 0.869 66 K CB 1.542 34.032 32.500 -0.016 0.000 1.499 66 K HN 0.678 nan 8.250 nan 0.000 0.403 67 S N 0.349 116.031 115.700 -0.029 0.000 2.481 67 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 67 S C 0.890 175.455 174.600 -0.059 0.000 1.247 67 S CA 0.513 58.690 58.200 -0.037 0.000 1.053 67 S CB 0.826 64.009 63.200 -0.029 0.000 0.925 67 S HN 1.066 nan 8.310 nan 0.000 0.491 68 G N 2.070 110.829 108.800 -0.068 0.000 2.159 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 68 G C 0.041 174.856 174.900 -0.141 0.000 0.977 68 G CA 0.174 45.219 45.100 -0.091 0.000 0.652 68 G HN 0.948 nan 8.290 nan 0.000 0.531 69 R N 1.223 121.630 120.500 -0.154 0.000 2.265 69 R HA 0.559 4.899 4.340 -0.000 0.000 0.319 69 R C 0.095 176.229 176.300 -0.278 0.000 1.006 69 R CA 0.443 56.383 56.100 -0.267 0.000 0.880 69 R CB 0.555 30.683 30.300 -0.287 0.000 1.077 69 R HN 0.300 nan 8.270 nan 0.000 0.454 70 T N 0.779 115.105 114.554 -0.381 0.000 2.856 70 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 70 T C -0.739 173.689 174.700 -0.453 0.000 1.008 70 T CA -0.751 61.180 62.100 -0.282 0.000 0.997 70 T CB 1.035 69.791 68.868 -0.187 0.000 0.992 70 T HN 0.526 nan 8.240 nan 0.000 0.454 71 W N 1.119 122.331 121.300 -0.147 0.000 2.551 71 W HA 0.735 5.394 4.660 -0.000 0.000 0.330 71 W C 0.693 177.096 176.519 -0.193 0.000 1.063 71 W CA -0.897 56.357 57.345 -0.153 0.000 1.222 71 W CB 1.647 31.113 29.460 0.010 0.000 1.349 71 W HN 0.532 nan 8.180 nan 0.000 0.536 72 R N 1.173 121.564 120.500 -0.181 0.000 2.836 72 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 72 R C -0.865 175.282 176.300 -0.254 0.000 1.010 72 R CA -1.048 54.832 56.100 -0.367 0.000 0.930 72 R CB 2.692 32.461 30.300 -0.886 0.000 1.218 72 R HN 0.641 nan 8.270 nan 0.000 0.473 73 E N 0.308 120.521 120.200 0.021 0.000 2.416 73 E HA 0.818 5.168 4.350 -0.000 0.000 0.273 73 E C -1.711 175.061 176.600 0.285 0.000 0.935 73 E CA -1.288 55.244 56.400 0.220 0.000 0.784 73 E CB 2.274 32.117 29.700 0.238 0.000 1.301 73 E HN 0.539 nan 8.360 nan 0.000 0.454 74 A N 1.533 124.501 122.820 0.248 0.000 2.547 74 A HA 0.475 4.794 4.320 -0.000 0.000 0.297 74 A C -1.667 176.014 177.584 0.162 0.000 1.056 74 A CA -0.939 51.168 52.037 0.116 0.000 0.688 74 A CB 1.482 20.352 19.000 -0.217 0.000 1.282 74 A HN 0.600 nan 8.150 nan 0.000 0.400 75 D N 1.304 121.835 120.400 0.218 0.000 2.350 75 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 75 D C 0.035 176.429 176.300 0.156 0.000 1.119 75 D CA 0.465 54.557 54.000 0.154 0.000 0.886 75 D CB 0.708 41.556 40.800 0.079 0.000 1.195 75 D HN 0.307 nan 8.370 nan 0.000 0.437 76 I N 2.310 122.882 120.570 0.003 0.000 2.603 76 I HA 0.205 4.374 4.170 -0.000 0.000 0.300 76 I C 0.499 176.531 176.117 -0.143 0.000 1.017 76 I CA -0.602 60.589 61.300 -0.182 0.000 1.098 76 I CB 1.494 39.086 38.000 -0.680 0.000 1.279 76 I HN 0.374 nan 8.210 nan 0.000 0.437 77 N N 2.413 121.025 118.700 -0.147 0.000 2.741 77 N HA -0.296 4.444 4.740 -0.000 0.000 0.251 77 N C -0.523 174.978 175.510 -0.016 0.000 1.112 77 N CA 0.784 53.779 53.050 -0.091 0.000 0.750 77 N CB -1.723 36.705 38.487 -0.098 0.000 1.119 77 N HN 0.639 nan 8.380 nan 0.000 0.561 78 Y N 1.131 121.375 120.300 -0.093 0.000 2.316 78 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 78 Y C 1.770 177.614 175.900 -0.094 0.000 1.083 78 Y CA 0.930 58.984 58.100 -0.076 0.000 1.206 78 Y CB 0.844 39.256 38.460 -0.079 0.000 1.195 78 Y HN 0.175 nan 8.280 nan 0.000 0.497 79 T N -0.376 113.692 114.554 -0.810 0.000 3.115 79 T HA 0.302 4.652 4.350 -0.000 0.000 0.256 79 T C 0.146 174.328 174.700 -0.862 0.000 0.970 79 T CA 0.423 62.160 62.100 -0.605 0.000 1.010 79 T CB -0.239 68.443 68.868 -0.310 0.000 1.151 79 T HN 0.642 nan 8.240 nan 0.000 0.479 80 S N -0.585 114.496 115.700 -1.033 0.000 2.587 80 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 80 S C 0.228 174.638 174.600 -0.316 0.000 1.154 80 S CA 0.111 57.953 58.200 -0.597 0.000 0.824 80 S CB 1.223 64.273 63.200 -0.250 0.000 1.118 80 S HN 1.773 nan 8.310 nan 0.000 0.462 81 G N 0.801 109.597 108.800 -0.007 0.000 2.527 81 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.227 81 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.227 81 G C -0.553 174.476 174.900 0.215 0.000 1.291 81 G CA -0.304 44.839 45.100 0.071 0.000 0.904 81 G HN 1.170 nan 8.290 nan 0.000 0.577 82 F N 1.700 121.796 119.950 0.243 0.000 2.490 82 F HA 0.457 4.984 4.527 -0.000 0.000 0.336 82 F C 1.883 177.872 175.800 0.314 0.000 1.178 82 F CA 0.230 58.381 58.000 0.251 0.000 1.301 82 F CB 0.417 39.512 39.000 0.159 0.000 1.175 82 F HN 0.441 nan 8.300 nan 0.000 0.593 83 R N 1.597 122.351 120.500 0.423 0.000 2.643 83 R HA 0.060 4.400 4.340 -0.000 0.000 0.270 83 R C 0.092 176.551 176.300 0.265 0.000 1.061 83 R CA -0.461 55.798 56.100 0.265 0.000 1.107 83 R CB 0.149 30.541 30.300 0.154 0.000 0.999 83 R HN 0.679 nan 8.270 nan 0.000 0.460 84 N N 0.605 119.444 118.700 0.231 0.000 2.443 84 N HA 0.039 4.779 4.740 -0.000 0.000 0.294 84 N C -0.034 175.521 175.510 0.075 0.000 1.289 84 N CA -0.565 52.573 53.050 0.147 0.000 0.966 84 N CB 0.074 38.638 38.487 0.129 0.000 1.122 84 N HN 0.423 nan 8.380 nan 0.000 0.569 85 c N -1.248 117.369 118.600 0.028 0.000 2.974 85 c HA 0.317 4.887 4.570 -0.000 0.000 0.282 85 c C -0.578 173.467 174.090 -0.076 0.000 1.292 85 c CA -0.307 55.991 56.329 -0.052 0.000 1.710 85 c CB -1.677 40.800 42.510 -0.055 0.000 2.036 85 c HN 0.493 nan 8.230 nan 0.000 0.629 86 D N 2.291 122.694 120.400 0.005 0.000 2.295 86 D HA 0.340 4.979 4.640 -0.000 0.000 0.248 86 D C 0.231 176.566 176.300 0.058 0.000 1.154 86 D CA 0.543 54.592 54.000 0.081 0.000 0.857 86 D CB 0.687 41.524 40.800 0.060 0.000 1.117 86 D HN 0.316 nan 8.370 nan 0.000 0.468 87 R N 1.801 122.392 120.500 0.152 0.000 2.740 87 R HA 0.539 4.879 4.340 -0.000 0.000 0.273 87 R C -0.674 175.851 176.300 0.375 0.000 0.998 87 R CA -0.949 55.253 56.100 0.171 0.000 0.900 87 R CB 2.084 32.428 30.300 0.073 0.000 1.223 87 R HN 0.396 nan 8.270 nan 0.000 0.466 88 I N 1.887 122.659 120.570 0.336 0.000 2.377 88 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 88 I C -1.251 175.102 176.117 0.394 0.000 0.987 88 I CA -0.858 60.685 61.300 0.404 0.000 1.185 88 I CB 0.986 39.187 38.000 0.335 0.000 1.341 88 I HN 0.402 nan 8.210 nan 0.000 0.455 89 L N 8.962 130.435 121.223 0.417 0.000 2.333 89 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 89 L C -1.233 176.021 176.870 0.641 0.000 1.004 89 L CA -0.450 54.615 54.840 0.376 0.000 0.820 89 L CB 1.408 43.483 42.059 0.026 0.000 1.247 89 L HN 0.498 nan 8.230 nan 0.000 0.416 90 Y N 0.536 121.092 120.300 0.426 0.000 2.477 90 Y HA 0.878 5.428 4.550 -0.000 0.000 0.347 90 Y C -0.168 175.680 175.900 -0.085 0.000 0.981 90 Y CA -1.495 56.771 58.100 0.277 0.000 1.033 90 Y CB 1.294 39.920 38.460 0.277 0.000 1.245 90 Y HN 0.529 nan 8.280 nan 0.000 0.455 91 S N 0.208 115.636 115.700 -0.453 0.000 2.722 91 S HA 0.364 4.834 4.470 -0.000 0.000 0.292 91 S C 0.706 174.738 174.600 -0.948 0.000 1.135 91 S CA -0.207 57.372 58.200 -1.035 0.000 1.003 91 S CB 1.264 63.572 63.200 -1.487 0.000 1.067 91 S HN 0.905 nan 8.310 nan 0.000 0.546 92 S N 0.232 115.395 115.700 -0.896 0.000 2.442 92 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 92 S C 0.768 174.732 174.600 -1.060 0.000 1.007 92 S CA 1.075 58.745 58.200 -0.884 0.000 0.965 92 S CB -0.800 62.087 63.200 -0.522 0.000 0.773 92 S HN 0.899 nan 8.310 nan 0.000 0.504 93 D N -0.911 118.999 120.400 -0.816 0.000 2.388 93 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 93 D C -0.240 175.882 176.300 -0.296 0.000 1.133 93 D CA -0.716 52.978 54.000 -0.510 0.000 0.831 93 D CB -1.300 39.342 40.800 -0.262 0.000 0.962 93 D HN 0.624 nan 8.370 nan 0.000 0.502 94 W N 0.226 121.493 121.300 -0.055 0.000 4.435 94 W HA -0.226 4.434 4.660 -0.000 0.000 0.351 94 W C -0.409 176.140 176.519 0.050 0.000 1.319 94 W CA -0.526 56.837 57.345 0.031 0.000 0.791 94 W CB -2.061 27.431 29.460 0.053 0.000 2.419 94 W HN 0.093 nan 8.180 nan 0.000 1.406 95 L N 1.936 123.224 121.223 0.108 0.000 2.349 95 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 95 L C 0.875 177.973 176.870 0.379 0.000 1.115 95 L CA -0.414 54.561 54.840 0.225 0.000 0.820 95 L CB 0.381 42.602 42.059 0.271 0.000 1.135 95 L HN -0.059 nan 8.230 nan 0.000 0.445 96 I N 3.168 123.961 120.570 0.371 0.000 2.498 96 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 96 I C -0.946 175.368 176.117 0.330 0.000 1.032 96 I CA -0.611 60.942 61.300 0.422 0.000 1.073 96 I CB 1.696 39.876 38.000 0.300 0.000 1.251 96 I HN 0.427 nan 8.210 nan 0.000 0.426 97 Y N 4.275 124.751 120.300 0.293 0.000 2.633 97 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 97 Y C -0.036 175.982 175.900 0.197 0.000 1.045 97 Y CA -0.853 57.363 58.100 0.194 0.000 1.098 97 Y CB 2.243 40.774 38.460 0.118 0.000 1.296 97 Y HN 0.489 nan 8.280 nan 0.000 0.494 98 K N -0.604 119.976 120.400 0.299 0.000 2.482 98 K HA 0.819 5.139 4.320 -0.000 0.000 0.257 98 K C -1.587 175.077 176.600 0.107 0.000 0.969 98 K CA -0.856 55.516 56.287 0.142 0.000 0.842 98 K CB 2.502 34.784 32.500 -0.363 0.000 1.359 98 K HN 0.575 nan 8.250 nan 0.000 0.441 99 T N -0.028 114.547 114.554 0.036 0.000 2.933 99 T HA 0.342 4.692 4.350 -0.000 0.000 0.305 99 T C -0.385 174.276 174.700 -0.065 0.000 1.092 99 T CA -0.305 61.686 62.100 -0.180 0.000 1.008 99 T CB 1.497 70.079 68.868 -0.476 0.000 1.102 99 T HN 0.794 nan 8.240 nan 0.000 0.469 100 T N -0.112 114.373 114.554 -0.115 0.000 3.231 100 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 100 T C -0.046 174.611 174.700 -0.073 0.000 1.001 100 T CA -0.118 61.974 62.100 -0.013 0.000 0.920 100 T CB -0.071 68.810 68.868 0.021 0.000 1.140 100 T HN 0.617 nan 8.240 nan 0.000 0.525 101 D N -0.334 119.970 120.400 -0.160 0.000 2.837 101 D HA 0.192 4.832 4.640 -0.000 0.000 0.340 101 D C 0.205 176.397 176.300 -0.181 0.000 1.451 101 D CA -0.797 53.118 54.000 -0.141 0.000 0.798 101 D CB -1.133 39.592 40.800 -0.126 0.000 1.169 101 D HN 0.243 nan 8.370 nan 0.000 0.449 102 c N 1.144 119.575 118.600 -0.281 0.000 4.209 102 c HA -0.220 4.350 4.570 -0.000 0.000 0.305 102 c C 0.071 174.006 174.090 -0.258 0.000 1.339 102 c CA 0.380 56.471 56.329 -0.397 0.000 2.062 102 c CB -2.790 39.662 42.510 -0.097 0.000 1.307 102 c HN 0.684 nan 8.230 nan 0.000 0.706 103 Y N -3.081 117.116 120.300 -0.170 0.000 4.409 103 Y HA -0.345 4.205 4.550 -0.000 0.000 0.228 103 Y C 1.417 177.152 175.900 -0.276 0.000 1.108 103 Y CA 1.430 59.369 58.100 -0.268 0.000 1.955 103 Y CB -2.134 36.455 38.460 0.213 0.000 1.615 103 Y HN 0.704 nan 8.280 nan 0.000 0.665 104 Q N 0.166 119.850 119.800 -0.192 0.000 2.212 104 Q HA 0.036 4.376 4.340 -0.000 0.000 0.199 104 Q C 1.028 176.915 176.000 -0.189 0.000 0.950 104 Q CA 1.508 57.251 55.803 -0.100 0.000 0.863 104 Q CB 0.414 29.109 28.738 -0.073 0.000 0.944 104 Q HN 0.634 nan 8.270 nan 0.000 0.465 105 T N -2.514 111.775 114.554 -0.442 0.000 2.894 105 T HA 0.606 4.956 4.350 -0.000 0.000 0.309 105 T C -1.106 173.191 174.700 -0.671 0.000 1.208 105 T CA -0.834 61.056 62.100 -0.350 0.000 1.016 105 T CB 1.207 69.992 68.868 -0.137 0.000 1.192 105 T HN -0.047 nan 8.240 nan 0.000 0.491 106 F N 0.340 120.299 119.950 0.015 0.000 2.563 106 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 106 F C 0.381 176.261 175.800 0.135 0.000 1.076 106 F CA -0.706 57.333 58.000 0.063 0.000 0.921 106 F CB 2.887 41.894 39.000 0.012 0.000 1.209 106 F HN 0.661 nan 8.300 nan 0.000 0.462 107 T N 1.929 116.663 114.554 0.301 0.000 2.841 107 T HA 0.249 4.598 4.350 -0.000 0.000 0.285 107 T C -0.658 174.009 174.700 -0.055 0.000 0.991 107 T CA -0.964 61.201 62.100 0.107 0.000 0.966 107 T CB 1.543 70.389 68.868 -0.037 0.000 0.962 107 T HN 0.423 nan 8.240 nan 0.000 0.438 108 K N 3.195 123.371 120.400 -0.374 0.000 2.368 108 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 108 K C 0.618 177.013 176.600 -0.342 0.000 1.035 108 K CA -0.143 55.643 56.287 -0.836 0.000 0.973 108 K CB 0.262 32.291 32.500 -0.785 0.000 0.957 108 K HN 0.740 nan 8.250 nan 0.000 0.474 109 I N 0.227 120.652 120.570 -0.241 0.000 4.439 109 I HA 0.294 4.464 4.170 -0.000 0.000 0.331 109 I C 0.129 176.221 176.117 -0.042 0.000 1.345 109 I CA -0.636 60.602 61.300 -0.102 0.000 1.193 109 I CB 0.463 38.426 38.000 -0.061 0.000 1.221 109 I HN 0.281 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.478 120.500 -0.036 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.114 56.100 0.024 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535