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 1bri_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADANYTSGFR NSDRILYSSD 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 0.000 176.118 176.117 0.001 0.000 1.063 4 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 4 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 5 N N 2.262 120.958 118.700 -0.008 0.000 2.167 5 N HA 0.061 4.801 4.740 -0.001 0.000 0.234 5 N C -0.144 175.337 175.510 -0.049 0.000 1.312 5 N CA -0.208 52.847 53.050 0.009 0.000 0.861 5 N CB 0.540 38.977 38.487 -0.083 0.000 1.217 5 N HN 0.601 nan 8.380 nan 0.000 0.504 6 T N -2.593 111.934 114.554 -0.045 0.000 2.902 6 T HA 0.424 4.774 4.350 -0.001 0.000 0.280 6 T C 0.971 175.640 174.700 -0.051 0.000 0.992 6 T CA -0.558 61.491 62.100 -0.086 0.000 1.015 6 T CB 0.570 69.436 68.868 -0.003 0.000 1.044 6 T HN -0.128 nan 8.240 nan 0.000 0.520 7 F N 0.500 120.479 119.950 0.049 0.000 2.102 7 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 7 F C 2.478 178.304 175.800 0.044 0.000 1.105 7 F CA 1.394 59.423 58.000 0.049 0.000 1.239 7 F CB -0.551 38.473 39.000 0.040 0.000 0.991 7 F HN 0.638 nan 8.300 nan 0.000 0.474 8 D N -0.286 120.247 120.400 0.222 0.000 2.103 8 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 8 D C 2.494 178.855 176.300 0.101 0.000 0.978 8 D CA 1.454 55.534 54.000 0.133 0.000 0.829 8 D CB -0.713 40.145 40.800 0.098 0.000 0.981 8 D HN 0.352 nan 8.370 nan 0.000 0.464 9 G N 1.307 110.162 108.800 0.092 0.000 2.514 9 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 9 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 9 G C 1.875 176.843 174.900 0.113 0.000 1.198 9 G CA 0.924 46.078 45.100 0.089 0.000 0.780 9 G HN 0.202 nan 8.290 nan 0.000 0.565 10 V N 1.618 121.585 119.914 0.087 0.000 2.490 10 V HA -0.099 4.020 4.120 -0.001 0.000 0.250 10 V C 3.295 179.438 176.094 0.080 0.000 1.061 10 V CA 1.873 64.209 62.300 0.059 0.000 1.064 10 V CB -0.870 30.948 31.823 -0.009 0.000 0.670 10 V HN 0.514 nan 8.190 nan 0.000 0.461 11 A N 0.182 123.062 122.820 0.099 0.000 1.865 11 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 11 A C 2.043 179.656 177.584 0.047 0.000 1.191 11 A CA 2.134 54.227 52.037 0.093 0.000 0.623 11 A CB -0.657 18.411 19.000 0.114 0.000 0.826 11 A HN 0.520 nan 8.150 nan 0.000 0.444 12 D N -1.774 118.645 120.400 0.032 0.000 2.097 12 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 12 D C 1.714 177.944 176.300 -0.118 0.000 0.989 12 D CA 1.489 55.462 54.000 -0.045 0.000 0.827 12 D CB -0.527 40.254 40.800 -0.031 0.000 0.966 12 D HN 0.562 nan 8.370 nan 0.000 0.456 13 Y N 1.386 121.615 120.300 -0.118 0.000 2.081 13 Y HA -0.221 4.329 4.550 -0.001 0.000 0.280 13 Y C 2.357 178.144 175.900 -0.189 0.000 1.163 13 Y CA 1.497 59.532 58.100 -0.108 0.000 1.135 13 Y CB -0.457 38.002 38.460 -0.002 0.000 0.970 13 Y HN -0.080 nan 8.280 nan 0.000 0.498 14 L N -0.280 120.979 121.223 0.060 0.000 2.083 14 L HA -0.275 4.065 4.340 -0.001 0.000 0.209 14 L C 2.518 179.169 176.870 -0.366 0.000 1.083 14 L CA 1.536 56.331 54.840 -0.074 0.000 0.752 14 L CB -0.505 41.536 42.059 -0.029 0.000 0.899 14 L HN 0.368 nan 8.230 nan 0.000 0.433 15 Q N -0.968 118.645 119.800 -0.311 0.000 2.083 15 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 15 Q C 2.306 177.902 176.000 -0.673 0.000 0.969 15 Q CA 1.891 57.440 55.803 -0.423 0.000 0.838 15 Q CB -0.277 28.355 28.738 -0.176 0.000 0.900 15 Q HN 0.664 nan 8.270 nan 0.000 0.436 16 T N -0.286 113.840 114.554 -0.714 0.000 2.732 16 T HA -0.137 4.212 4.350 -0.001 0.000 0.261 16 T C 1.403 175.356 174.700 -1.245 0.000 1.040 16 T CA 1.117 62.643 62.100 -0.957 0.000 1.145 16 T CB -0.325 67.892 68.868 -1.086 0.000 0.866 16 T HN 0.082 nan 8.240 nan 0.000 0.427 17 Y N 0.334 120.170 120.300 -0.772 0.000 2.462 17 Y HA 0.260 4.810 4.550 -0.002 0.000 0.261 17 Y C 0.805 176.346 175.900 -0.598 0.000 1.146 17 Y CA -0.616 57.063 58.100 -0.702 0.000 1.283 17 Y CB -0.644 37.411 38.460 -0.675 0.000 1.090 17 Y HN 0.661 nan 8.280 nan 0.000 0.526 18 H N -0.116 118.713 119.070 -0.402 0.000 2.861 18 H HA -0.207 4.349 4.556 -0.001 0.000 0.289 18 H C -0.032 175.344 175.328 0.080 0.000 1.176 18 H CA 0.853 56.632 56.048 -0.447 0.000 1.146 18 H CB -1.607 28.006 29.762 -0.247 0.000 1.330 18 H HN 0.419 nan 8.280 nan 0.000 0.379 19 K N -0.685 119.836 120.400 0.203 0.000 2.579 19 K HA 0.560 4.879 4.320 -0.001 0.000 0.284 19 K C -1.078 175.669 176.600 0.245 0.000 0.990 19 K CA -1.113 55.331 56.287 0.261 0.000 0.880 19 K CB 1.868 34.514 32.500 0.243 0.000 1.488 19 K HN 0.002 nan 8.250 nan 0.000 0.425 20 L N 1.656 122.943 121.223 0.106 0.000 2.436 20 L HA 0.331 4.670 4.340 -0.001 0.000 0.265 20 L C -2.014 174.792 176.870 -0.106 0.000 1.168 20 L CA -1.835 52.956 54.840 -0.082 0.000 0.815 20 L CB 0.719 42.671 42.059 -0.179 0.000 1.109 20 L HN 0.551 nan 8.230 nan 0.000 0.462 21 P HA -0.026 nan 4.420 nan 0.000 0.271 21 P C -0.254 176.992 177.300 -0.090 0.000 1.238 21 P CA -0.208 62.492 63.100 -0.666 0.000 0.794 21 P CB 0.430 31.652 31.700 -0.798 0.000 0.959 22 D N 0.213 120.568 120.400 -0.075 0.000 2.351 22 D HA -0.120 4.519 4.640 -0.001 0.000 0.216 22 D C 1.164 177.442 176.300 -0.037 0.000 0.968 22 D CA 0.865 54.857 54.000 -0.013 0.000 0.899 22 D CB -0.476 40.317 40.800 -0.011 0.000 0.907 22 D HN 0.495 nan 8.370 nan 0.000 0.514 23 N N -0.064 118.575 118.700 -0.102 0.000 2.461 23 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 23 N C -0.168 175.140 175.510 -0.338 0.000 1.134 23 N CA 0.038 52.955 53.050 -0.222 0.000 0.878 23 N CB -0.217 38.088 38.487 -0.303 0.000 0.972 23 N HN 0.149 nan 8.380 nan 0.000 0.456 24 Y N 1.459 121.710 120.300 -0.081 0.000 2.342 24 Y HA 0.503 5.052 4.550 -0.001 0.000 0.334 24 Y C 0.676 176.546 175.900 -0.049 0.000 1.067 24 Y CA -1.037 57.022 58.100 -0.068 0.000 1.128 24 Y CB 1.297 39.725 38.460 -0.053 0.000 1.200 24 Y HN -0.033 nan 8.280 nan 0.000 0.464 25 I N -0.439 120.175 120.570 0.073 0.000 2.730 25 I HA 0.658 4.827 4.170 -0.001 0.000 0.298 25 I C -0.082 176.058 176.117 0.038 0.000 1.089 25 I CA -1.123 60.199 61.300 0.035 0.000 1.041 25 I CB 2.160 40.145 38.000 -0.026 0.000 1.235 25 I HN 0.551 nan 8.210 nan 0.000 0.423 26 T N 0.657 115.245 114.554 0.057 0.000 2.766 26 T HA 0.291 4.640 4.350 -0.001 0.000 0.295 26 T C 0.834 175.564 174.700 0.050 0.000 1.024 26 T CA -0.378 61.761 62.100 0.064 0.000 1.018 26 T CB 1.186 70.103 68.868 0.083 0.000 1.002 26 T HN 0.794 nan 8.240 nan 0.000 0.532 27 K N 0.453 120.908 120.400 0.091 0.000 2.063 27 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 27 K C 2.802 179.544 176.600 0.238 0.000 1.048 27 K CA 1.764 58.172 56.287 0.201 0.000 0.928 27 K CB -0.428 32.254 32.500 0.302 0.000 0.713 27 K HN 0.781 nan 8.250 nan 0.000 0.442 28 S N 1.121 116.914 115.700 0.155 0.000 2.368 28 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 28 S C 1.820 176.488 174.600 0.113 0.000 1.029 28 S CA 1.116 59.392 58.200 0.128 0.000 0.988 28 S CB -0.212 63.042 63.200 0.091 0.000 0.838 28 S HN 0.304 nan 8.310 nan 0.000 0.462 29 E N 1.800 122.055 120.200 0.091 0.000 2.072 29 E HA 0.001 4.351 4.350 -0.001 0.000 0.191 29 E C 2.482 179.130 176.600 0.080 0.000 0.985 29 E CA 0.998 57.440 56.400 0.070 0.000 0.801 29 E CB -0.439 29.291 29.700 0.050 0.000 0.750 29 E HN 0.721 nan 8.360 nan 0.000 0.452 30 A N 1.471 124.344 122.820 0.089 0.000 1.873 30 A HA -0.253 4.067 4.320 -0.001 0.000 0.215 30 A C 2.104 179.852 177.584 0.273 0.000 1.186 30 A CA 1.393 53.496 52.037 0.110 0.000 0.616 30 A CB -0.480 18.481 19.000 -0.064 0.000 0.823 30 A HN 0.157 nan 8.150 nan 0.000 0.442 31 Q N -0.593 119.407 119.800 0.334 0.000 2.112 31 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 31 Q C 2.392 178.477 176.000 0.140 0.000 0.987 31 Q CA 1.601 57.554 55.803 0.249 0.000 0.858 31 Q CB -0.429 28.419 28.738 0.183 0.000 0.905 31 Q HN 0.695 nan 8.270 nan 0.000 0.420 32 A N 0.617 123.505 122.820 0.114 0.000 1.972 32 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 32 A C 1.939 179.564 177.584 0.069 0.000 1.169 32 A CA 1.005 53.087 52.037 0.075 0.000 0.635 32 A CB -0.472 18.565 19.000 0.062 0.000 0.810 32 A HN 0.310 nan 8.150 nan 0.000 0.446 33 L N -1.603 119.669 121.223 0.083 0.000 2.552 33 L HA 0.138 4.477 4.340 -0.001 0.000 0.227 33 L C 1.545 178.464 176.870 0.081 0.000 1.146 33 L CA 0.678 55.559 54.840 0.069 0.000 0.858 33 L CB 0.001 42.096 42.059 0.060 0.000 0.969 33 L HN 0.619 nan 8.230 nan 0.000 0.451 34 G N -1.630 107.233 108.800 0.104 0.000 2.148 34 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.157 34 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.157 34 G C -0.365 174.621 174.900 0.142 0.000 1.012 34 G CA -0.549 44.607 45.100 0.093 0.000 0.677 34 G HN 0.218 nan 8.290 nan 0.000 0.506 35 W N 1.558 122.851 121.300 -0.012 0.000 2.303 35 W HA 0.550 5.209 4.660 -0.001 0.000 0.318 35 W C -0.264 176.245 176.519 -0.016 0.000 1.362 35 W CA -0.611 56.721 57.345 -0.022 0.000 1.234 35 W CB 1.006 30.450 29.460 -0.027 0.000 1.248 35 W HN 0.285 nan 8.180 nan 0.000 0.546 36 V N 9.306 128.947 119.914 -0.454 0.000 2.349 36 V HA 0.310 4.429 4.120 -0.001 0.000 0.284 36 V C 1.053 176.693 176.094 -0.755 0.000 1.014 36 V CA -0.150 61.830 62.300 -0.534 0.000 0.826 36 V CB 0.306 31.996 31.823 -0.222 0.000 1.009 36 V HN 0.869 nan 8.190 nan 0.000 0.431 37 A N 3.758 125.912 122.820 -1.110 0.000 1.884 37 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 37 A C 2.231 179.745 177.584 -0.115 0.000 1.197 37 A CA 2.630 54.271 52.037 -0.661 0.000 0.637 37 A CB -0.500 18.208 19.000 -0.488 0.000 0.827 37 A HN 0.717 nan 8.150 nan 0.000 0.450 38 S N -0.685 114.984 115.700 -0.052 0.000 2.493 38 S HA -0.092 4.377 4.470 -0.001 0.000 0.243 38 S C 1.551 176.274 174.600 0.205 0.000 0.991 38 S CA 1.562 59.852 58.200 0.150 0.000 0.957 38 S CB -0.149 63.081 63.200 0.050 0.000 0.756 38 S HN 0.620 nan 8.310 nan 0.000 0.521 39 K N 0.079 120.459 120.400 -0.033 0.000 2.358 39 K HA 0.222 4.541 4.320 -0.001 0.000 0.197 39 K C 1.053 177.402 176.600 -0.418 0.000 1.025 39 K CA 0.262 56.498 56.287 -0.085 0.000 1.104 39 K CB 0.424 32.884 32.500 -0.066 0.000 0.855 39 K HN 0.291 nan 8.250 nan 0.000 0.531 40 G N 3.244 111.507 108.800 -0.895 0.000 2.341 40 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.292 40 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.292 40 G C 0.175 174.878 174.900 -0.328 0.000 1.021 40 G CA 0.816 45.225 45.100 -1.151 0.000 0.905 40 G HN 0.522 nan 8.290 nan 0.000 0.508 41 N N -0.589 118.066 118.700 -0.075 0.000 2.268 41 N HA 0.193 4.932 4.740 -0.001 0.000 0.204 41 N C 1.711 177.321 175.510 0.167 0.000 1.124 41 N CA 0.321 53.401 53.050 0.049 0.000 0.838 41 N CB 0.060 38.572 38.487 0.042 0.000 0.994 41 N HN 0.407 nan 8.380 nan 0.000 0.489 42 L N 1.003 122.373 121.223 0.244 0.000 2.013 42 L HA -0.020 4.319 4.340 -0.001 0.000 0.212 42 L C 2.198 179.114 176.870 0.077 0.000 1.073 42 L CA 1.948 56.840 54.840 0.086 0.000 0.753 42 L CB -0.961 40.920 42.059 -0.297 0.000 0.890 42 L HN 0.286 nan 8.230 nan 0.000 0.432 43 A N -1.386 121.515 122.820 0.135 0.000 2.121 43 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 43 A C 1.859 179.464 177.584 0.035 0.000 1.154 43 A CA 1.573 53.655 52.037 0.075 0.000 0.679 43 A CB -0.634 18.386 19.000 0.033 0.000 0.795 43 A HN 0.553 nan 8.150 nan 0.000 0.458 44 D N -0.447 119.979 120.400 0.043 0.000 2.162 44 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 44 D C 2.082 178.402 176.300 0.033 0.000 0.967 44 D CA 1.838 55.856 54.000 0.030 0.000 0.840 44 D CB -0.142 40.676 40.800 0.030 0.000 0.972 44 D HN 0.483 nan 8.370 nan 0.000 0.482 45 V N -2.348 117.597 119.914 0.051 0.000 3.471 45 V HA 0.535 4.654 4.120 -0.001 0.000 0.258 45 V C 0.818 176.929 176.094 0.029 0.000 1.192 45 V CA 0.534 62.863 62.300 0.049 0.000 1.116 45 V CB 0.072 31.943 31.823 0.081 0.000 0.792 45 V HN 0.065 nan 8.190 nan 0.000 0.459 46 A N 0.814 123.643 122.820 0.014 0.000 3.300 46 A HA 0.728 5.047 4.320 -0.001 0.000 0.300 46 A C -2.935 174.638 177.584 -0.019 0.000 1.099 46 A CA -1.156 50.873 52.037 -0.013 0.000 0.846 46 A CB 0.143 19.121 19.000 -0.038 0.000 1.255 46 A HN 0.344 nan 8.150 nan 0.000 0.519 47 P HA 0.251 nan 4.420 nan 0.000 0.264 47 P C 1.276 178.554 177.300 -0.037 0.000 1.183 47 P CA 2.287 65.375 63.100 -0.019 0.000 0.763 47 P CB 0.735 32.423 31.700 -0.019 0.000 0.807 48 G N 1.014 109.788 108.800 -0.044 0.000 2.189 48 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.267 48 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.267 48 G C 0.216 175.055 174.900 -0.101 0.000 0.975 48 G CA 0.106 45.164 45.100 -0.069 0.000 0.644 48 G HN 0.477 nan 8.290 nan 0.000 0.537 49 K N 0.340 120.685 120.400 -0.092 0.000 2.095 49 K HA 0.808 5.128 4.320 -0.001 0.000 0.252 49 K C -0.040 176.445 176.600 -0.192 0.000 0.977 49 K CA -0.367 55.822 56.287 -0.163 0.000 0.900 49 K CB 1.684 34.099 32.500 -0.142 0.000 1.060 49 K HN 0.154 nan 8.250 nan 0.000 0.449 50 S N 0.700 116.190 115.700 -0.350 0.000 2.569 50 S HA 0.473 4.942 4.470 -0.001 0.000 0.280 50 S C -0.354 174.070 174.600 -0.294 0.000 1.111 50 S CA -0.821 57.137 58.200 -0.403 0.000 0.887 50 S CB 1.275 64.162 63.200 -0.521 0.000 1.095 50 S HN 0.299 nan 8.310 nan 0.000 0.476 51 I N 2.448 122.833 120.570 -0.308 0.000 2.556 51 I HA 0.551 4.721 4.170 -0.001 0.000 0.284 51 I C 0.933 177.134 176.117 0.139 0.000 1.114 51 I CA 0.681 61.871 61.300 -0.183 0.000 1.418 51 I CB -0.067 37.746 38.000 -0.313 0.000 1.394 51 I HN 0.857 nan 8.210 nan 0.000 0.552 52 G N 2.706 111.614 108.800 0.180 0.000 2.442 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 -0.090 174.903 174.900 0.155 0.000 1.564 52 G CA 0.119 45.335 45.100 0.192 0.000 0.828 52 G HN 0.979 nan 8.290 nan 0.000 0.571 53 G N -0.028 108.879 108.800 0.178 0.000 2.184 53 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.206 53 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.206 53 G C -0.152 174.828 174.900 0.134 0.000 0.995 53 G CA 0.340 45.563 45.100 0.205 0.000 0.651 53 G HN 0.805 nan 8.290 nan 0.000 0.511 54 D N 0.958 121.429 120.400 0.118 0.000 2.264 54 D HA 0.417 5.056 4.640 -0.001 0.000 0.249 54 D C 1.057 177.404 176.300 0.078 0.000 1.070 54 D CA -0.392 53.665 54.000 0.096 0.000 0.912 54 D CB 1.105 41.974 40.800 0.115 0.000 1.193 54 D HN 0.021 nan 8.370 nan 0.000 0.427 55 I N 1.709 122.313 120.570 0.056 0.000 2.683 55 I HA -0.058 4.111 4.170 -0.001 0.000 0.286 55 I C 0.242 176.424 176.117 0.108 0.000 1.175 55 I CA 0.306 61.633 61.300 0.045 0.000 1.429 55 I CB -0.728 37.278 38.000 0.010 0.000 1.371 55 I HN 0.216 nan 8.210 nan 0.000 0.569 56 F N 5.629 125.566 119.950 -0.022 0.000 2.426 56 F HA 0.250 4.777 4.527 -0.001 0.000 0.348 56 F C 1.306 177.086 175.800 -0.033 0.000 1.124 56 F CA -0.166 57.813 58.000 -0.035 0.000 1.008 56 F CB 1.742 40.732 39.000 -0.017 0.000 1.139 56 F HN 0.560 nan 8.300 nan 0.000 0.452 57 S N 4.023 119.308 115.700 -0.691 0.000 2.368 57 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 57 S C 1.085 175.347 174.600 -0.563 0.000 1.029 57 S CA 1.827 59.698 58.200 -0.548 0.000 0.988 57 S CB -0.453 62.434 63.200 -0.521 0.000 0.838 57 S HN 0.881 nan 8.310 nan 0.000 0.462 58 N N -0.515 117.577 118.700 -1.012 0.000 2.754 58 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 58 N C 0.593 175.944 175.510 -0.266 0.000 1.093 58 N CA 1.346 54.143 53.050 -0.422 0.000 0.699 58 N CB -1.816 36.532 38.487 -0.232 0.000 1.016 58 N HN 0.511 nan 8.380 nan 0.000 0.552 59 R N 0.459 120.779 120.500 -0.299 0.000 2.120 59 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 59 R C 1.710 177.954 176.300 -0.094 0.000 1.123 59 R CA 1.880 57.878 56.100 -0.169 0.000 0.975 59 R CB -0.892 29.309 30.300 -0.165 0.000 0.866 59 R HN 0.774 nan 8.270 nan 0.000 0.446 60 E N -0.355 119.813 120.200 -0.054 0.000 2.476 60 E HA 0.204 4.554 4.350 -0.001 0.000 0.191 60 E C 0.782 177.379 176.600 -0.006 0.000 1.064 60 E CA 0.052 56.448 56.400 -0.006 0.000 0.866 60 E CB 0.212 29.939 29.700 0.044 0.000 0.952 60 E HN 0.652 nan 8.360 nan 0.000 0.492 61 G N 2.476 111.250 108.800 -0.043 0.000 2.283 61 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.280 61 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.280 61 G C 0.756 175.618 174.900 -0.064 0.000 1.029 61 G CA 0.789 45.854 45.100 -0.059 0.000 0.840 61 G HN 0.293 nan 8.290 nan 0.000 0.505 62 K N -1.261 119.105 120.400 -0.056 0.000 2.296 62 K HA 0.204 4.523 4.320 -0.001 0.000 0.200 62 K C 1.211 177.657 176.600 -0.255 0.000 1.048 62 K CA 0.462 56.734 56.287 -0.025 0.000 0.966 62 K CB 0.219 32.859 32.500 0.233 0.000 0.754 62 K HN 0.466 nan 8.250 nan 0.000 0.466 63 L N 2.307 123.211 121.223 -0.532 0.000 2.334 63 L HA 0.303 4.643 4.340 -0.001 0.000 0.275 63 L C -2.265 174.332 176.870 -0.454 0.000 1.036 63 L CA -2.582 51.709 54.840 -0.915 0.000 0.807 63 L CB 0.926 41.884 42.059 -1.836 0.000 1.231 63 L HN -0.112 nan 8.230 nan 0.000 0.438 64 P HA 0.065 nan 4.420 nan 0.000 0.267 64 P C -0.338 177.085 177.300 0.206 0.000 1.205 64 P CA -0.034 63.087 63.100 0.035 0.000 0.765 64 P CB 0.672 32.451 31.700 0.133 0.000 0.828 65 G N 2.444 111.313 108.800 0.115 0.000 2.410 65 G HA2 0.602 4.561 3.960 -0.001 0.000 0.330 65 G HA3 0.602 4.561 3.960 -0.001 0.000 0.330 65 G C -1.010 173.937 174.900 0.080 0.000 1.142 65 G CA -0.455 44.723 45.100 0.130 0.000 0.902 65 G HN 0.565 nan 8.290 nan 0.000 0.491 66 K N -0.111 120.319 120.400 0.050 0.000 2.578 66 K HA 0.355 4.674 4.320 -0.001 0.000 0.269 66 K C -0.152 176.439 176.600 -0.014 0.000 0.941 66 K CA -0.603 55.689 56.287 0.009 0.000 0.847 66 K CB 1.812 34.306 32.500 -0.010 0.000 1.397 66 K HN 0.770 nan 8.250 nan 0.000 0.422 67 S N 0.989 116.678 115.700 -0.018 0.000 2.549 67 S HA 0.317 4.787 4.470 -0.001 0.000 0.286 67 S C 0.920 175.492 174.600 -0.048 0.000 1.314 67 S CA 1.114 59.297 58.200 -0.027 0.000 1.062 67 S CB 0.468 63.655 63.200 -0.022 0.000 0.865 67 S HN 1.116 nan 8.310 nan 0.000 0.498 68 G N 2.507 111.273 108.800 -0.056 0.000 2.160 68 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.251 68 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.251 68 G C -0.005 174.821 174.900 -0.123 0.000 1.008 68 G CA 0.450 45.504 45.100 -0.077 0.000 0.724 68 G HN 1.033 nan 8.290 nan 0.000 0.514 69 R N 0.862 121.281 120.500 -0.135 0.000 2.265 69 R HA 0.563 4.903 4.340 -0.001 0.000 0.328 69 R C 0.332 176.485 176.300 -0.245 0.000 0.969 69 R CA 0.256 56.215 56.100 -0.235 0.000 0.832 69 R CB 0.693 30.849 30.300 -0.239 0.000 1.139 69 R HN 0.325 nan 8.270 nan 0.000 0.457 70 T N 0.652 115.004 114.554 -0.338 0.000 2.855 70 T HA 0.478 4.828 4.350 -0.001 0.000 0.281 70 T C -0.727 173.723 174.700 -0.416 0.000 1.007 70 T CA -0.692 61.258 62.100 -0.250 0.000 1.009 70 T CB 0.940 69.706 68.868 -0.170 0.000 0.983 70 T HN 0.512 nan 8.240 nan 0.000 0.455 71 W N 1.382 122.587 121.300 -0.158 0.000 2.551 71 W HA 0.703 5.363 4.660 -0.001 0.000 0.330 71 W C 0.673 177.064 176.519 -0.213 0.000 1.063 71 W CA -0.961 56.277 57.345 -0.180 0.000 1.222 71 W CB 1.753 31.182 29.460 -0.052 0.000 1.349 71 W HN 0.552 nan 8.180 nan 0.000 0.536 72 R N 1.353 121.719 120.500 -0.223 0.000 2.888 72 R HA 0.507 4.846 4.340 -0.001 0.000 0.266 72 R C -0.776 175.352 176.300 -0.286 0.000 1.020 72 R CA -1.086 54.775 56.100 -0.398 0.000 0.963 72 R CB 2.538 32.312 30.300 -0.876 0.000 1.197 72 R HN 0.635 nan 8.270 nan 0.000 0.481 73 E N 0.325 120.521 120.200 -0.007 0.000 2.369 73 E HA 0.790 5.139 4.350 -0.001 0.000 0.270 73 E C -1.707 175.032 176.600 0.231 0.000 0.909 73 E CA -1.217 55.281 56.400 0.163 0.000 0.775 73 E CB 2.261 32.091 29.700 0.216 0.000 1.270 73 E HN 0.555 nan 8.360 nan 0.000 0.445 74 A N 1.887 124.834 122.820 0.212 0.000 2.520 74 A HA 0.485 4.804 4.320 -0.001 0.000 0.298 74 A C -1.528 176.138 177.584 0.137 0.000 1.051 74 A CA -0.962 51.138 52.037 0.106 0.000 0.690 74 A CB 1.420 20.303 19.000 -0.194 0.000 1.281 74 A HN 0.627 nan 8.150 nan 0.000 0.402 75 D N 1.079 121.599 120.400 0.200 0.000 2.372 75 D HA 0.540 5.179 4.640 -0.001 0.000 0.243 75 D C 0.324 176.700 176.300 0.127 0.000 1.121 75 D CA 0.889 54.961 54.000 0.120 0.000 0.898 75 D CB 1.508 42.331 40.800 0.038 0.000 1.202 75 D HN 0.804 nan 8.370 nan 0.000 0.428 76 A N 1.903 124.695 122.820 -0.047 0.000 2.356 76 A HA 0.517 4.837 4.320 -0.001 0.000 0.323 76 A C 0.276 177.738 177.584 -0.204 0.000 1.119 76 A CA -0.703 51.186 52.037 -0.247 0.000 0.790 76 A CB 0.727 19.212 19.000 -0.857 0.000 1.273 76 A HN 0.605 nan 8.150 nan 0.000 0.452 77 N N -1.081 117.497 118.700 -0.204 0.000 2.708 77 N HA -0.217 4.522 4.740 -0.001 0.000 0.251 77 N C -0.496 174.990 175.510 -0.041 0.000 1.123 77 N CA 1.491 54.462 53.050 -0.131 0.000 0.739 77 N CB -1.606 36.798 38.487 -0.140 0.000 1.113 77 N HN 0.787 nan 8.380 nan 0.000 0.561 78 Y N 1.220 121.448 120.300 -0.121 0.000 2.309 78 Y HA 0.320 4.869 4.550 -0.001 0.000 0.327 78 Y C 1.841 177.679 175.900 -0.103 0.000 1.172 78 Y CA 1.086 59.127 58.100 -0.097 0.000 1.280 78 Y CB 0.837 39.237 38.460 -0.101 0.000 1.234 78 Y HN 0.181 nan 8.280 nan 0.000 0.512 79 T N -0.354 113.662 114.554 -0.896 0.000 3.280 79 T HA 0.362 4.711 4.350 -0.001 0.000 0.256 79 T C 0.066 174.214 174.700 -0.921 0.000 0.995 79 T CA 0.475 62.180 62.100 -0.659 0.000 1.144 79 T CB -0.443 68.226 68.868 -0.331 0.000 1.140 79 T HN 0.716 nan 8.240 nan 0.000 0.423 80 S N -0.657 114.496 115.700 -0.912 0.000 2.615 80 S HA 0.722 5.191 4.470 -0.001 0.000 0.269 80 S C 0.250 174.706 174.600 -0.240 0.000 1.161 80 S CA -0.167 57.731 58.200 -0.503 0.000 0.817 80 S CB 1.196 64.270 63.200 -0.210 0.000 1.131 80 S HN 1.861 nan 8.310 nan 0.000 0.467 81 G N 0.228 109.037 108.800 0.015 0.000 2.587 81 G HA2 0.030 3.989 3.960 -0.001 0.000 0.212 81 G HA3 0.030 3.989 3.960 -0.001 0.000 0.212 81 G C -0.757 174.265 174.900 0.203 0.000 1.327 81 G CA -0.497 44.659 45.100 0.093 0.000 0.898 81 G HN 1.025 nan 8.290 nan 0.000 0.551 82 F N 1.615 121.715 119.950 0.251 0.000 2.450 82 F HA 0.483 5.009 4.527 -0.001 0.000 0.339 82 F C 1.863 177.860 175.800 0.328 0.000 1.146 82 F CA 0.181 58.342 58.000 0.268 0.000 1.267 82 F CB 0.553 39.664 39.000 0.186 0.000 1.178 82 F HN 0.454 nan 8.300 nan 0.000 0.585 83 R N 1.839 122.607 120.500 0.447 0.000 2.643 83 R HA 0.075 4.415 4.340 -0.001 0.000 0.270 83 R C 0.102 176.594 176.300 0.319 0.000 1.061 83 R CA -0.472 55.807 56.100 0.298 0.000 1.107 83 R CB 0.193 30.595 30.300 0.170 0.000 0.999 83 R HN 0.679 nan 8.270 nan 0.000 0.460 84 N N -0.424 118.423 118.700 0.245 0.000 2.443 84 N HA 0.010 4.749 4.740 -0.001 0.000 0.294 84 N C 0.181 175.699 175.510 0.014 0.000 1.289 84 N CA -0.543 52.604 53.050 0.163 0.000 0.966 84 N CB 0.283 38.844 38.487 0.123 0.000 1.122 84 N HN 0.462 nan 8.380 nan 0.000 0.569 85 S N -3.158 112.506 115.700 -0.061 0.000 2.568 85 S HA 0.203 4.672 4.470 -0.001 0.000 0.232 85 S C -0.792 173.613 174.600 -0.324 0.000 0.975 85 S CA -0.635 57.332 58.200 -0.388 0.000 0.949 85 S CB -0.540 62.637 63.200 -0.037 0.000 0.829 85 S HN 0.451 nan 8.310 nan 0.000 0.479 86 D N 2.895 123.211 120.400 -0.140 0.000 2.249 86 D HA 0.501 5.140 4.640 -0.001 0.000 0.246 86 D C 0.097 176.376 176.300 -0.035 0.000 1.114 86 D CA -0.102 53.896 54.000 -0.003 0.000 0.854 86 D CB 0.802 41.619 40.800 0.028 0.000 1.132 86 D HN 0.157 nan 8.370 nan 0.000 0.461 87 R N 1.895 122.438 120.500 0.072 0.000 2.698 87 R HA 0.531 4.870 4.340 -0.001 0.000 0.275 87 R C -0.602 175.881 176.300 0.306 0.000 1.001 87 R CA -0.785 55.365 56.100 0.084 0.000 0.896 87 R CB 1.539 31.790 30.300 -0.081 0.000 1.218 87 R HN 0.363 nan 8.270 nan 0.000 0.462 88 I N 2.709 123.451 120.570 0.286 0.000 2.359 88 I HA 0.308 4.477 4.170 -0.001 0.000 0.294 88 I C -0.265 176.059 176.117 0.344 0.000 0.987 88 I CA -0.653 60.862 61.300 0.360 0.000 1.225 88 I CB 1.124 39.302 38.000 0.296 0.000 1.366 88 I HN 0.086 nan 8.210 nan 0.000 0.466 89 L N 7.828 129.266 121.223 0.358 0.000 2.333 89 L HA 0.489 4.828 4.340 -0.001 0.000 0.280 89 L C -1.020 176.196 176.870 0.578 0.000 1.004 89 L CA -0.749 54.276 54.840 0.308 0.000 0.820 89 L CB 1.366 43.418 42.059 -0.012 0.000 1.247 89 L HN 0.557 nan 8.230 nan 0.000 0.416 90 Y N 0.712 121.251 120.300 0.398 0.000 2.470 90 Y HA 0.661 5.210 4.550 -0.001 0.000 0.341 90 Y C -0.130 175.726 175.900 -0.073 0.000 1.021 90 Y CA -1.184 57.059 58.100 0.237 0.000 1.025 90 Y CB 1.314 39.899 38.460 0.209 0.000 1.266 90 Y HN 0.559 nan 8.280 nan 0.000 0.448 91 S N 0.825 116.203 115.700 -0.538 0.000 2.672 91 S HA 0.293 4.762 4.470 -0.001 0.000 0.276 91 S C 0.875 174.958 174.600 -0.861 0.000 1.207 91 S CA -0.158 57.384 58.200 -1.097 0.000 1.002 91 S CB 1.282 63.526 63.200 -1.594 0.000 0.998 91 S HN 1.106 nan 8.310 nan 0.000 0.542 92 S N -0.155 115.039 115.700 -0.843 0.000 2.507 92 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 92 S C 0.682 174.638 174.600 -1.073 0.000 0.988 92 S CA 0.836 58.520 58.200 -0.860 0.000 0.944 92 S CB -0.707 62.183 63.200 -0.517 0.000 0.762 92 S HN 0.892 nan 8.310 nan 0.000 0.526 93 D N -0.917 118.965 120.400 -0.864 0.000 2.462 93 D HA 0.066 4.705 4.640 -0.001 0.000 0.221 93 D C -0.392 175.728 176.300 -0.301 0.000 1.173 93 D CA -0.771 52.898 54.000 -0.553 0.000 0.831 93 D CB -1.335 39.307 40.800 -0.264 0.000 1.001 93 D HN 0.578 nan 8.370 nan 0.000 0.499 94 W N 0.512 121.779 121.300 -0.054 0.000 4.949 94 W HA -0.220 4.439 4.660 -0.000 0.000 0.380 94 W C -0.530 176.016 176.519 0.044 0.000 1.446 94 W CA -0.453 56.906 57.345 0.024 0.000 0.869 94 W CB -2.442 27.053 29.460 0.058 0.000 2.591 94 W HN 0.043 nan 8.180 nan 0.000 1.398 95 L N 1.904 123.175 121.223 0.080 0.000 2.349 95 L HA 0.502 4.841 4.340 -0.001 0.000 0.275 95 L C 0.987 178.091 176.870 0.390 0.000 1.115 95 L CA -0.597 54.383 54.840 0.233 0.000 0.820 95 L CB 0.406 42.668 42.059 0.339 0.000 1.135 95 L HN -0.028 nan 8.230 nan 0.000 0.445 96 I N 2.624 123.428 120.570 0.391 0.000 2.498 96 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 96 I C -1.050 175.268 176.117 0.335 0.000 1.032 96 I CA -0.644 60.907 61.300 0.419 0.000 1.073 96 I CB 1.755 39.925 38.000 0.283 0.000 1.251 96 I HN 0.412 nan 8.210 nan 0.000 0.426 97 Y N 4.273 124.722 120.300 0.249 0.000 2.570 97 Y HA 0.557 5.106 4.550 -0.001 0.000 0.345 97 Y C -0.157 175.821 175.900 0.131 0.000 1.014 97 Y CA -0.974 57.211 58.100 0.141 0.000 1.063 97 Y CB 2.263 40.748 38.460 0.043 0.000 1.272 97 Y HN 0.500 nan 8.280 nan 0.000 0.477 98 K N -0.900 119.609 120.400 0.182 0.000 2.444 98 K HA 0.858 5.177 4.320 -0.001 0.000 0.252 98 K C -1.286 175.344 176.600 0.051 0.000 0.993 98 K CA -0.961 55.359 56.287 0.054 0.000 0.847 98 K CB 2.411 34.596 32.500 -0.526 0.000 1.340 98 K HN 0.520 nan 8.250 nan 0.000 0.446 99 T N -0.418 114.138 114.554 0.003 0.000 2.912 99 T HA 0.366 4.715 4.350 -0.001 0.000 0.299 99 T C -0.323 174.316 174.700 -0.101 0.000 1.052 99 T CA -0.360 61.633 62.100 -0.179 0.000 0.996 99 T CB 1.511 70.106 68.868 -0.455 0.000 1.070 99 T HN 0.806 nan 8.240 nan 0.000 0.465 100 T N -0.212 114.266 114.554 -0.127 0.000 3.145 100 T HA 0.285 4.634 4.350 -0.001 0.000 0.281 100 T C -0.040 174.613 174.700 -0.078 0.000 1.003 100 T CA -0.029 62.051 62.100 -0.034 0.000 0.901 100 T CB -0.138 68.737 68.868 0.011 0.000 1.112 100 T HN 0.642 nan 8.240 nan 0.000 0.535 101 D N -0.205 120.104 120.400 -0.151 0.000 2.908 101 D HA 0.124 4.763 4.640 -0.001 0.000 0.361 101 D C 0.128 176.419 176.300 -0.015 0.000 1.416 101 D CA -0.663 53.296 54.000 -0.069 0.000 0.796 101 D CB -1.031 39.727 40.800 -0.070 0.000 1.185 101 D HN 0.281 nan 8.370 nan 0.000 0.451 102 H N 0.560 119.499 119.070 -0.218 0.000 2.826 102 H HA -0.245 4.311 4.556 -0.001 0.000 0.306 102 H C -0.442 174.813 175.328 -0.122 0.000 1.235 102 H CA 1.179 57.094 56.048 -0.221 0.000 1.150 102 H CB -1.607 28.157 29.762 0.004 0.000 1.409 102 H HN 0.489 nan 8.280 nan 0.000 0.420 103 Y N -2.952 117.265 120.300 -0.138 0.000 4.569 103 Y HA -0.346 4.203 4.550 -0.001 0.000 0.237 103 Y C 1.687 177.396 175.900 -0.317 0.000 1.090 103 Y CA 1.269 59.212 58.100 -0.263 0.000 2.052 103 Y CB -2.112 36.468 38.460 0.200 0.000 1.621 103 Y HN 0.449 nan 8.280 nan 0.000 0.682 104 Q N 0.123 119.798 119.800 -0.207 0.000 2.089 104 Q HA 0.041 4.380 4.340 -0.001 0.000 0.195 104 Q C 1.092 176.945 176.000 -0.244 0.000 0.963 104 Q CA 1.538 57.267 55.803 -0.123 0.000 0.834 104 Q CB 0.405 29.112 28.738 -0.051 0.000 0.906 104 Q HN 0.585 nan 8.270 nan 0.000 0.452 105 T N -1.993 112.317 114.554 -0.408 0.000 2.907 105 T HA 0.644 4.993 4.350 -0.001 0.000 0.292 105 T C -0.782 173.561 174.700 -0.596 0.000 1.043 105 T CA -0.785 61.118 62.100 -0.329 0.000 1.003 105 T CB 1.289 70.076 68.868 -0.135 0.000 1.084 105 T HN -0.062 nan 8.240 nan 0.000 0.483 106 F N 0.000 119.955 119.950 0.008 0.000 2.577 106 F HA 0.707 5.233 4.527 -0.001 0.000 0.318 106 F C 0.427 176.279 175.800 0.088 0.000 1.065 106 F CA -0.811 57.212 58.000 0.038 0.000 0.929 106 F CB 2.816 41.837 39.000 0.035 0.000 1.237 106 F HN 0.599 nan 8.300 nan 0.000 0.468 107 T N 1.327 116.037 114.554 0.259 0.000 2.879 107 T HA 0.241 4.590 4.350 -0.001 0.000 0.290 107 T C -0.745 173.868 174.700 -0.145 0.000 0.993 107 T CA -0.940 61.195 62.100 0.059 0.000 0.975 107 T CB 1.471 70.303 68.868 -0.060 0.000 0.981 107 T HN 0.494 nan 8.240 nan 0.000 0.439 108 K N 3.377 123.503 120.400 -0.457 0.000 2.401 108 K HA 0.276 4.595 4.320 -0.001 0.000 0.278 108 K C 0.863 177.219 176.600 -0.408 0.000 1.018 108 K CA -0.031 55.680 56.287 -0.960 0.000 0.981 108 K CB 0.218 32.238 32.500 -0.801 0.000 0.933 108 K HN 0.737 nan 8.250 nan 0.000 0.477 109 I N -0.118 120.280 120.570 -0.287 0.000 4.526 109 I HA 0.291 4.460 4.170 -0.001 0.000 0.330 109 I C 0.013 176.094 176.117 -0.060 0.000 1.323 109 I CA -0.663 60.561 61.300 -0.126 0.000 1.218 109 I CB 0.454 38.406 38.000 -0.079 0.000 1.233 109 I HN 0.311 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.474 120.500 -0.043 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.111 56.100 0.018 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535