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 2rbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE VINTFDGVAD YLIRYKRLPD NYITKSQASA LGWVASKGNL AEVAPGKSIG DATA SEQUENCE GDVFSNREGR LPSASGRTWR EADINYVSGF RNADRLVYSS DWLIYKTTDN DATA SEQUENCE YATFTRIR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.053 176.094 -0.069 0.000 1.182 2 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 2 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 3 I N 5.719 126.245 120.570 -0.073 0.000 2.371 3 I HA 0.470 4.643 4.170 0.004 0.000 0.282 3 I C 0.152 176.284 176.117 0.025 0.000 1.031 3 I CA -0.105 61.181 61.300 -0.023 0.000 1.180 3 I CB 1.344 39.318 38.000 -0.043 0.000 1.336 3 I HN 0.823 nan 8.210 nan 0.000 0.467 4 N N 3.228 121.932 118.700 0.006 0.000 2.390 4 N HA 0.033 4.775 4.740 0.004 0.000 0.259 4 N C -0.240 175.242 175.510 -0.047 0.000 1.395 4 N CA -0.435 52.628 53.050 0.022 0.000 0.852 4 N CB 0.244 38.691 38.487 -0.066 0.000 1.371 4 N HN 0.448 nan 8.380 nan 0.000 0.491 5 T N -3.028 111.505 114.554 -0.035 0.000 2.929 5 T HA 0.474 4.827 4.350 0.004 0.000 0.284 5 T C 0.960 175.651 174.700 -0.014 0.000 1.014 5 T CA -0.595 61.463 62.100 -0.070 0.000 1.051 5 T CB 0.722 69.600 68.868 0.017 0.000 1.028 5 T HN -0.129 nan 8.240 nan 0.000 0.485 6 F N 0.987 120.977 119.950 0.068 0.000 2.065 6 F HA -0.093 4.436 4.527 0.003 0.000 0.298 6 F C 2.403 178.240 175.800 0.062 0.000 1.112 6 F CA 1.749 59.789 58.000 0.067 0.000 1.212 6 F CB -0.552 38.481 39.000 0.055 0.000 0.975 6 F HN 0.626 nan 8.300 nan 0.000 0.476 7 D N -0.527 120.021 120.400 0.247 0.000 2.194 7 D HA -0.058 4.585 4.640 0.004 0.000 0.204 7 D C 2.491 178.866 176.300 0.124 0.000 0.964 7 D CA 1.298 55.390 54.000 0.153 0.000 0.846 7 D CB -0.699 40.167 40.800 0.109 0.000 0.962 7 D HN 0.378 nan 8.370 nan 0.000 0.490 8 G N 1.294 110.163 108.800 0.115 0.000 2.421 8 G HA2 -0.205 3.757 3.960 0.004 0.000 0.216 8 G HA3 -0.205 3.757 3.960 0.004 0.000 0.216 8 G C 1.886 176.868 174.900 0.137 0.000 1.171 8 G CA 0.593 45.759 45.100 0.110 0.000 0.775 8 G HN 0.189 nan 8.290 nan 0.000 0.543 9 V N 1.534 121.518 119.914 0.117 0.000 2.358 9 V HA -0.066 4.056 4.120 0.004 0.000 0.246 9 V C 3.329 179.487 176.094 0.106 0.000 1.047 9 V CA 1.876 64.234 62.300 0.097 0.000 1.035 9 V CB -0.854 30.993 31.823 0.041 0.000 0.658 9 V HN 0.470 nan 8.190 nan 0.000 0.452 10 A N -0.051 122.838 122.820 0.115 0.000 1.940 10 A HA -0.271 4.052 4.320 0.004 0.000 0.219 10 A C 1.975 179.595 177.584 0.060 0.000 1.176 10 A CA 2.197 54.295 52.037 0.102 0.000 0.631 10 A CB -0.572 18.508 19.000 0.132 0.000 0.814 10 A HN 0.545 nan 8.150 nan 0.000 0.446 11 D N -2.152 118.290 120.400 0.071 0.000 2.162 11 D HA -0.079 4.564 4.640 0.004 0.000 0.203 11 D C 1.660 177.964 176.300 0.007 0.000 0.967 11 D CA 1.105 55.116 54.000 0.018 0.000 0.840 11 D CB -0.392 40.428 40.800 0.034 0.000 0.972 11 D HN 0.581 nan 8.370 nan 0.000 0.482 12 Y N 1.322 121.628 120.300 0.011 0.000 2.145 12 Y HA -0.130 4.422 4.550 0.003 0.000 0.286 12 Y C 2.234 178.151 175.900 0.028 0.000 1.145 12 Y CA 1.246 59.411 58.100 0.107 0.000 1.148 12 Y CB -0.295 38.242 38.460 0.127 0.000 0.981 12 Y HN -0.099 nan 8.280 nan 0.000 0.507 13 L N -0.756 120.543 121.223 0.126 0.000 2.046 13 L HA -0.272 4.071 4.340 0.004 0.000 0.208 13 L C 2.226 178.809 176.870 -0.479 0.000 1.077 13 L CA 0.824 55.613 54.840 -0.085 0.000 0.747 13 L CB -0.496 41.525 42.059 -0.062 0.000 0.896 13 L HN 0.295 nan 8.230 nan 0.000 0.432 14 I N -0.237 120.103 120.570 -0.384 0.000 2.179 14 I HA -0.301 3.872 4.170 0.004 0.000 0.242 14 I C 2.687 178.463 176.117 -0.569 0.000 1.088 14 I CA 1.485 62.479 61.300 -0.509 0.000 1.357 14 I CB -1.052 36.794 38.000 -0.256 0.000 1.051 14 I HN 0.310 nan 8.210 nan 0.000 0.409 15 R N -0.002 120.186 120.500 -0.519 0.000 2.062 15 R HA -0.186 4.157 4.340 0.004 0.000 0.231 15 R C 2.160 177.955 176.300 -0.841 0.000 1.136 15 R CA 1.788 57.463 56.100 -0.708 0.000 0.948 15 R CB -0.210 29.562 30.300 -0.880 0.000 0.845 15 R HN 0.250 nan 8.270 nan 0.000 0.430 16 Y N 0.188 120.204 120.300 -0.473 0.000 2.478 16 Y HA 0.272 4.823 4.550 0.002 0.000 0.261 16 Y C 0.323 176.071 175.900 -0.254 0.000 1.127 16 Y CA -0.168 57.704 58.100 -0.381 0.000 1.288 16 Y CB 0.724 38.855 38.460 -0.549 0.000 1.084 16 Y HN -0.050 nan 8.280 nan 0.000 0.530 17 K N 0.737 120.983 120.400 -0.258 0.000 3.281 17 K HA -0.220 4.102 4.320 0.004 0.000 0.295 17 K C -0.235 176.493 176.600 0.214 0.000 1.233 17 K CA 1.087 57.260 56.287 -0.190 0.000 0.866 17 K CB -1.850 30.627 32.500 -0.039 0.000 1.265 17 K HN 0.694 nan 8.250 nan 0.000 0.482 18 R N -1.710 118.912 120.500 0.203 0.000 2.728 18 R HA 0.515 4.858 4.340 0.004 0.000 0.274 18 R C -0.607 175.855 176.300 0.270 0.000 1.030 18 R CA -1.186 55.067 56.100 0.255 0.000 0.876 18 R CB 0.635 31.070 30.300 0.226 0.000 1.259 18 R HN -0.053 nan 8.270 nan 0.000 0.468 19 L N 1.571 122.870 121.223 0.126 0.000 2.467 19 L HA 0.321 4.664 4.340 0.004 0.000 0.270 19 L C -1.799 175.019 176.870 -0.086 0.000 1.205 19 L CA -1.794 53.022 54.840 -0.040 0.000 0.828 19 L CB 0.385 42.349 42.059 -0.157 0.000 1.101 19 L HN 0.505 nan 8.230 nan 0.000 0.479 20 P HA -0.030 nan 4.420 nan 0.000 0.271 20 P C 0.050 177.246 177.300 -0.172 0.000 1.244 20 P CA -0.262 62.392 63.100 -0.744 0.000 0.793 20 P CB 0.479 31.818 31.700 -0.601 0.000 0.984 21 D N 0.215 120.507 120.400 -0.180 0.000 2.309 21 D HA -0.125 4.518 4.640 0.004 0.000 0.212 21 D C 1.100 177.359 176.300 -0.068 0.000 0.968 21 D CA 0.899 54.853 54.000 -0.076 0.000 0.882 21 D CB -0.165 40.589 40.800 -0.078 0.000 0.918 21 D HN 0.495 nan 8.370 nan 0.000 0.503 22 N N -0.239 118.391 118.700 -0.117 0.000 2.461 22 N HA -0.138 4.604 4.740 0.004 0.000 0.188 22 N C -0.205 175.101 175.510 -0.339 0.000 1.134 22 N CA 0.051 52.967 53.050 -0.223 0.000 0.878 22 N CB -0.120 38.202 38.487 -0.275 0.000 0.972 22 N HN 0.144 nan 8.380 nan 0.000 0.456 23 Y N 1.424 121.672 120.300 -0.088 0.000 2.361 23 Y HA 0.520 5.073 4.550 0.005 0.000 0.332 23 Y C 0.586 176.452 175.900 -0.056 0.000 1.101 23 Y CA -1.079 56.979 58.100 -0.070 0.000 1.137 23 Y CB 1.489 39.923 38.460 -0.044 0.000 1.207 23 Y HN -0.012 nan 8.280 nan 0.000 0.463 24 I N -0.377 120.233 120.570 0.068 0.000 2.686 24 I HA 0.640 4.812 4.170 0.004 0.000 0.295 24 I C -0.195 175.935 176.117 0.021 0.000 1.114 24 I CA -0.997 60.316 61.300 0.022 0.000 1.038 24 I CB 2.209 40.183 38.000 -0.042 0.000 1.238 24 I HN 0.587 nan 8.210 nan 0.000 0.420 25 T N 1.224 115.801 114.554 0.039 0.000 2.766 25 T HA 0.261 4.614 4.350 0.004 0.000 0.295 25 T C 0.813 175.521 174.700 0.014 0.000 1.024 25 T CA -0.338 61.787 62.100 0.042 0.000 1.018 25 T CB 1.167 70.072 68.868 0.061 0.000 1.002 25 T HN 0.809 nan 8.240 nan 0.000 0.532 26 K N 0.268 120.694 120.400 0.043 0.000 2.147 26 K HA -0.100 4.222 4.320 0.004 0.000 0.205 26 K C 2.756 179.457 176.600 0.168 0.000 1.049 26 K CA 1.447 57.795 56.287 0.103 0.000 0.936 26 K CB -0.267 32.349 32.500 0.194 0.000 0.722 26 K HN 0.769 nan 8.250 nan 0.000 0.446 27 S N 0.495 116.264 115.700 0.115 0.000 2.387 27 S HA -0.194 4.279 4.470 0.004 0.000 0.226 27 S C 2.105 176.758 174.600 0.088 0.000 1.026 27 S CA 1.019 59.280 58.200 0.101 0.000 0.972 27 S CB -0.127 63.116 63.200 0.072 0.000 0.814 27 S HN 0.213 nan 8.310 nan 0.000 0.477 28 Q N 2.189 122.029 119.800 0.067 0.000 2.079 28 Q HA 0.191 4.534 4.340 0.004 0.000 0.200 28 Q C 2.123 178.156 176.000 0.055 0.000 0.974 28 Q CA 1.786 57.618 55.803 0.048 0.000 0.840 28 Q CB -0.958 27.798 28.738 0.030 0.000 0.898 28 Q HN 0.625 nan 8.270 nan 0.000 0.430 29 A N 0.035 122.889 122.820 0.056 0.000 1.898 29 A HA -0.152 4.170 4.320 0.004 0.000 0.216 29 A C 2.290 180.023 177.584 0.248 0.000 1.181 29 A CA 1.966 54.046 52.037 0.073 0.000 0.620 29 A CB -1.046 17.876 19.000 -0.129 0.000 0.819 29 A HN 0.596 nan 8.150 nan 0.000 0.442 30 S N 0.133 116.011 115.700 0.296 0.000 2.383 30 S HA 0.077 4.549 4.470 0.004 0.000 0.227 30 S C 2.086 176.760 174.600 0.123 0.000 1.026 30 S CA 1.266 59.605 58.200 0.232 0.000 0.981 30 S CB -0.610 62.706 63.200 0.194 0.000 0.818 30 S HN 0.900 nan 8.310 nan 0.000 0.472 31 A N 1.747 124.625 122.820 0.098 0.000 1.972 31 A HA 0.180 4.502 4.320 0.004 0.000 0.219 31 A C 2.230 179.849 177.584 0.058 0.000 1.169 31 A CA 1.302 53.377 52.037 0.063 0.000 0.635 31 A CB -0.754 18.276 19.000 0.050 0.000 0.810 31 A HN 0.596 nan 8.150 nan 0.000 0.446 32 L N -1.872 119.394 121.223 0.072 0.000 2.554 32 L HA 0.173 4.516 4.340 0.004 0.000 0.226 32 L C 1.688 178.602 176.870 0.073 0.000 1.137 32 L CA 0.645 55.522 54.840 0.061 0.000 0.863 32 L CB -0.071 42.019 42.059 0.050 0.000 0.985 32 L HN 0.606 nan 8.230 nan 0.000 0.451 33 G N -1.362 107.495 108.800 0.094 0.000 2.192 33 G HA2 -0.275 3.688 3.960 0.004 0.000 0.193 33 G HA3 -0.275 3.688 3.960 0.004 0.000 0.193 33 G C -0.175 174.795 174.900 0.117 0.000 0.999 33 G CA -0.384 44.762 45.100 0.077 0.000 0.659 33 G HN 0.259 nan 8.290 nan 0.000 0.503 34 W N 1.836 123.118 121.300 -0.031 0.000 2.210 34 W HA 0.500 5.162 4.660 0.003 0.000 0.330 34 W C -0.130 176.366 176.519 -0.039 0.000 1.334 34 W CA -0.116 57.201 57.345 -0.046 0.000 1.227 34 W CB 0.850 30.277 29.460 -0.055 0.000 1.178 34 W HN 0.350 nan 8.180 nan 0.000 0.560 35 V N 8.769 128.282 119.914 -0.668 0.000 2.443 35 V HA 0.392 4.515 4.120 0.004 0.000 0.293 35 V C 1.003 176.486 176.094 -1.019 0.000 1.021 35 V CA -0.375 61.474 62.300 -0.750 0.000 0.848 35 V CB 0.431 32.054 31.823 -0.333 0.000 0.998 35 V HN 0.903 nan 8.190 nan 0.000 0.424 36 A N 4.205 126.304 122.820 -1.203 0.000 1.869 36 A HA -0.192 4.131 4.320 0.004 0.000 0.218 36 A C 2.277 179.742 177.584 -0.199 0.000 1.203 36 A CA 2.754 54.385 52.037 -0.676 0.000 0.638 36 A CB -0.822 17.936 19.000 -0.404 0.000 0.831 36 A HN 1.138 nan 8.150 nan 0.000 0.450 37 S N -0.236 115.395 115.700 -0.115 0.000 2.465 37 S HA -0.149 4.323 4.470 0.004 0.000 0.241 37 S C 1.515 176.162 174.600 0.078 0.000 1.000 37 S CA 1.598 59.853 58.200 0.091 0.000 0.964 37 S CB -0.252 62.960 63.200 0.019 0.000 0.763 37 S HN 0.677 nan 8.310 nan 0.000 0.512 38 K N 0.671 120.977 120.400 -0.157 0.000 2.352 38 K HA 0.254 4.577 4.320 0.004 0.000 0.194 38 K C 1.165 177.485 176.600 -0.467 0.000 1.038 38 K CA 0.335 56.520 56.287 -0.170 0.000 1.023 38 K CB -0.147 32.274 32.500 -0.132 0.000 0.840 38 K HN 0.428 nan 8.250 nan 0.000 0.519 39 G N 3.739 112.094 108.800 -0.743 0.000 2.366 39 G HA2 -0.259 3.704 3.960 0.004 0.000 0.299 39 G HA3 -0.259 3.704 3.960 0.004 0.000 0.299 39 G C 0.167 174.857 174.900 -0.350 0.000 1.020 39 G CA 0.759 45.240 45.100 -1.031 0.000 1.026 39 G HN 0.511 nan 8.290 nan 0.000 0.512 40 N N -0.605 118.055 118.700 -0.067 0.000 2.230 40 N HA 0.147 4.890 4.740 0.004 0.000 0.202 40 N C 1.778 177.393 175.510 0.174 0.000 1.119 40 N CA 0.316 53.394 53.050 0.046 0.000 0.851 40 N CB 0.047 38.547 38.487 0.022 0.000 0.990 40 N HN 0.452 nan 8.380 nan 0.000 0.497 41 L N 1.171 122.568 121.223 0.291 0.000 2.051 41 L HA -0.115 4.228 4.340 0.004 0.000 0.214 41 L C 2.212 179.118 176.870 0.061 0.000 1.076 41 L CA 2.050 56.935 54.840 0.075 0.000 0.758 41 L CB -0.772 41.041 42.059 -0.411 0.000 0.890 41 L HN 0.290 nan 8.230 nan 0.000 0.433 42 A N -1.545 121.360 122.820 0.141 0.000 2.066 42 A HA -0.155 4.168 4.320 0.004 0.000 0.218 42 A C 2.152 179.764 177.584 0.046 0.000 1.157 42 A CA 1.453 53.551 52.037 0.101 0.000 0.670 42 A CB -0.490 18.560 19.000 0.083 0.000 0.804 42 A HN 0.622 nan 8.150 nan 0.000 0.453 43 E N -0.508 119.721 120.200 0.049 0.000 2.112 43 E HA -0.092 4.260 4.350 0.004 0.000 0.190 43 E C 2.011 178.629 176.600 0.031 0.000 0.979 43 E CA 1.347 57.766 56.400 0.032 0.000 0.814 43 E CB -0.073 29.645 29.700 0.030 0.000 0.762 43 E HN 0.596 nan 8.360 nan 0.000 0.460 44 V N -2.345 117.596 119.914 0.046 0.000 3.052 44 V HA 0.316 4.438 4.120 0.004 0.000 0.254 44 V C 0.815 176.923 176.094 0.024 0.000 1.100 44 V CA 0.804 63.130 62.300 0.044 0.000 1.112 44 V CB 0.535 32.406 31.823 0.079 0.000 0.738 44 V HN 0.096 nan 8.190 nan 0.000 0.469 45 A N 1.523 124.347 122.820 0.007 0.000 3.409 45 A HA 0.648 4.970 4.320 0.004 0.000 0.282 45 A C -2.878 174.691 177.584 -0.025 0.000 1.064 45 A CA -1.050 50.974 52.037 -0.022 0.000 0.889 45 A CB 0.082 19.049 19.000 -0.055 0.000 1.251 45 A HN 0.386 nan 8.150 nan 0.000 0.538 46 P HA 0.238 nan 4.420 nan 0.000 0.263 46 P C 1.104 178.384 177.300 -0.033 0.000 1.195 46 P CA 2.095 65.186 63.100 -0.015 0.000 0.762 46 P CB 0.740 32.432 31.700 -0.014 0.000 0.799 47 G N 1.483 110.262 108.800 -0.035 0.000 2.159 47 G HA2 -0.196 3.767 3.960 0.004 0.000 0.256 47 G HA3 -0.196 3.767 3.960 0.004 0.000 0.256 47 G C 0.083 174.924 174.900 -0.099 0.000 0.977 47 G CA -0.024 45.039 45.100 -0.063 0.000 0.652 47 G HN 0.530 nan 8.290 nan 0.000 0.531 48 K N 0.376 120.720 120.400 -0.094 0.000 2.166 48 K HA 0.844 5.167 4.320 0.004 0.000 0.245 48 K C -0.100 176.380 176.600 -0.200 0.000 0.967 48 K CA -0.513 55.668 56.287 -0.176 0.000 0.863 48 K CB 1.762 34.164 32.500 -0.165 0.000 1.107 48 K HN 0.155 nan 8.250 nan 0.000 0.436 49 S N 0.565 116.039 115.700 -0.377 0.000 2.570 49 S HA 0.536 5.009 4.470 0.004 0.000 0.286 49 S C -0.092 174.301 174.600 -0.344 0.000 1.099 49 S CA -0.745 57.191 58.200 -0.439 0.000 0.913 49 S CB 1.428 64.316 63.200 -0.521 0.000 1.085 49 S HN 0.389 nan 8.310 nan 0.000 0.480 50 I N 1.986 122.364 120.570 -0.320 0.000 2.474 50 I HA 0.607 4.780 4.170 0.004 0.000 0.287 50 I C 0.804 177.010 176.117 0.148 0.000 1.048 50 I CA 0.755 61.956 61.300 -0.166 0.000 1.383 50 I CB 0.984 38.787 38.000 -0.328 0.000 1.412 50 I HN 0.799 nan 8.210 nan 0.000 0.531 51 G N 2.450 111.376 108.800 0.210 0.000 2.519 51 G HA2 0.493 4.455 3.960 0.004 0.000 0.292 51 G HA3 0.493 4.455 3.960 0.004 0.000 0.292 51 G C -0.105 174.887 174.900 0.153 0.000 1.507 51 G CA -0.015 45.207 45.100 0.205 0.000 0.806 51 G HN 0.961 nan 8.290 nan 0.000 0.523 52 G N -0.320 108.575 108.800 0.157 0.000 2.211 52 G HA2 -0.168 3.794 3.960 0.004 0.000 0.201 52 G HA3 -0.168 3.794 3.960 0.004 0.000 0.201 52 G C -0.089 174.874 174.900 0.105 0.000 0.997 52 G CA 0.351 45.551 45.100 0.168 0.000 0.652 52 G HN 0.789 nan 8.290 nan 0.000 0.500 53 D N 0.523 120.979 120.400 0.093 0.000 2.329 53 D HA 0.426 5.068 4.640 0.004 0.000 0.246 53 D C 0.921 177.256 176.300 0.059 0.000 1.111 53 D CA -0.164 53.881 54.000 0.075 0.000 0.941 53 D CB 2.005 42.860 40.800 0.092 0.000 1.169 53 D HN 0.066 nan 8.370 nan 0.000 0.441 54 V N 1.908 121.848 119.914 0.044 0.000 2.740 54 V HA -0.035 4.087 4.120 0.004 0.000 0.303 54 V C 0.060 176.210 176.094 0.093 0.000 1.054 54 V CA 0.127 62.452 62.300 0.040 0.000 1.106 54 V CB 0.245 32.072 31.823 0.007 0.000 0.957 54 V HN 0.336 nan 8.190 nan 0.000 0.486 55 F N 4.459 124.397 119.950 -0.020 0.000 2.411 55 F HA 0.383 4.912 4.527 0.003 0.000 0.352 55 F C 1.336 177.112 175.800 -0.041 0.000 1.123 55 F CA -0.133 57.844 58.000 -0.039 0.000 1.044 55 F CB 1.886 40.876 39.000 -0.017 0.000 1.135 55 F HN 0.558 nan 8.300 nan 0.000 0.461 56 S N 3.639 118.925 115.700 -0.690 0.000 2.428 56 S HA -0.124 4.349 4.470 0.004 0.000 0.230 56 S C 1.118 175.433 174.600 -0.476 0.000 1.014 56 S CA 1.145 59.076 58.200 -0.448 0.000 0.957 56 S CB -0.569 62.428 63.200 -0.339 0.000 0.784 56 S HN 0.915 nan 8.310 nan 0.000 0.499 57 N N 1.096 119.247 118.700 -0.915 0.000 2.776 57 N HA -0.221 4.522 4.740 0.004 0.000 0.249 57 N C 0.621 175.940 175.510 -0.318 0.000 1.111 57 N CA 1.038 53.785 53.050 -0.506 0.000 0.711 57 N CB -1.862 36.421 38.487 -0.341 0.000 1.065 57 N HN 0.753 nan 8.380 nan 0.000 0.556 58 R N 0.319 120.609 120.500 -0.351 0.000 2.105 58 R HA -0.143 4.200 4.340 0.004 0.000 0.239 58 R C 1.002 177.217 176.300 -0.141 0.000 1.135 58 R CA 2.072 58.045 56.100 -0.211 0.000 0.967 58 R CB -0.048 30.120 30.300 -0.220 0.000 0.861 58 R HN 0.365 nan 8.270 nan 0.000 0.442 59 E N -0.574 119.546 120.200 -0.132 0.000 2.427 59 E HA 0.112 4.465 4.350 0.004 0.000 0.196 59 E C 1.120 177.689 176.600 -0.051 0.000 1.028 59 E CA 0.822 57.188 56.400 -0.056 0.000 0.864 59 E CB 0.094 29.799 29.700 0.007 0.000 0.813 59 E HN 0.592 nan 8.360 nan 0.000 0.514 60 G N 1.140 109.885 108.800 -0.092 0.000 2.155 60 G HA2 -0.429 3.533 3.960 0.004 0.000 0.257 60 G HA3 -0.429 3.533 3.960 0.004 0.000 0.257 60 G C 0.940 175.774 174.900 -0.110 0.000 0.983 60 G CA 0.634 45.677 45.100 -0.094 0.000 0.676 60 G HN 0.344 nan 8.290 nan 0.000 0.528 61 R N -0.953 119.475 120.500 -0.119 0.000 2.280 61 R HA 0.312 4.654 4.340 0.004 0.000 0.207 61 R C 1.141 177.213 176.300 -0.379 0.000 1.043 61 R CA 0.495 56.526 56.100 -0.116 0.000 1.006 61 R CB 0.105 30.474 30.300 0.116 0.000 0.885 61 R HN 0.448 nan 8.270 nan 0.000 0.467 62 L N 1.495 122.373 121.223 -0.574 0.000 2.322 62 L HA 0.432 4.774 4.340 0.004 0.000 0.269 62 L C -2.222 174.421 176.870 -0.379 0.000 1.012 62 L CA -2.771 51.553 54.840 -0.860 0.000 0.815 62 L CB 1.677 42.731 42.059 -1.675 0.000 1.295 62 L HN -0.196 nan 8.230 nan 0.000 0.438 63 P HA 0.057 nan 4.420 nan 0.000 0.267 63 P C -0.911 176.551 177.300 0.270 0.000 1.209 63 P CA 0.016 63.177 63.100 0.102 0.000 0.763 63 P CB 0.795 32.611 31.700 0.193 0.000 0.816 64 S N 1.372 117.167 115.700 0.157 0.000 2.565 64 S HA 0.817 5.289 4.470 0.004 0.000 0.290 64 S C -0.074 174.582 174.600 0.093 0.000 1.150 64 S CA -0.286 58.012 58.200 0.164 0.000 1.058 64 S CB 1.481 64.733 63.200 0.087 0.000 1.032 64 S HN 0.731 nan 8.310 nan 0.000 0.510 65 A N 1.205 124.060 122.820 0.058 0.000 2.586 65 A HA 0.741 5.063 4.320 0.004 0.000 0.290 65 A C -0.635 176.939 177.584 -0.016 0.000 1.086 65 A CA -0.675 51.369 52.037 0.011 0.000 0.665 65 A CB 0.954 19.950 19.000 -0.006 0.000 1.279 65 A HN 0.618 nan 8.150 nan 0.000 0.423 66 S N -0.356 115.331 115.700 -0.022 0.000 2.481 66 S HA 0.466 4.938 4.470 0.004 0.000 0.276 66 S C 1.310 175.879 174.600 -0.052 0.000 1.247 66 S CA 1.308 59.489 58.200 -0.031 0.000 1.053 66 S CB 0.015 63.203 63.200 -0.020 0.000 0.925 66 S HN 2.636 nan 8.310 nan 0.000 0.491 67 G N 4.159 112.922 108.800 -0.061 0.000 2.179 67 G HA2 -0.266 3.696 3.960 0.004 0.000 0.260 67 G HA3 -0.266 3.696 3.960 0.004 0.000 0.260 67 G C 0.181 175.000 174.900 -0.135 0.000 0.977 67 G CA 0.397 45.448 45.100 -0.081 0.000 0.641 67 G HN 0.817 nan 8.290 nan 0.000 0.533 68 R N 0.997 121.405 120.500 -0.153 0.000 2.267 68 R HA 0.511 4.854 4.340 0.004 0.000 0.319 68 R C -0.726 175.402 176.300 -0.286 0.000 1.067 68 R CA 0.224 56.155 56.100 -0.282 0.000 0.936 68 R CB 0.404 30.515 30.300 -0.314 0.000 1.006 68 R HN 0.095 nan 8.270 nan 0.000 0.452 69 T N 4.481 118.801 114.554 -0.390 0.000 2.829 69 T HA 0.366 4.718 4.350 0.004 0.000 0.280 69 T C -1.271 173.141 174.700 -0.481 0.000 0.999 69 T CA -0.311 61.609 62.100 -0.299 0.000 0.983 69 T CB 0.618 69.358 68.868 -0.214 0.000 0.968 69 T HN 0.496 nan 8.240 nan 0.000 0.446 70 W N 2.355 123.577 121.300 -0.130 0.000 2.606 70 W HA 0.681 5.346 4.660 0.008 0.000 0.332 70 W C 0.562 176.969 176.519 -0.186 0.000 1.052 70 W CA -0.941 56.320 57.345 -0.141 0.000 1.223 70 W CB 1.203 30.677 29.460 0.024 0.000 1.383 70 W HN 0.318 nan 8.180 nan 0.000 0.524 71 R N 1.319 121.706 120.500 -0.188 0.000 2.912 71 R HA 0.595 4.938 4.340 0.004 0.000 0.262 71 R C -0.758 175.335 176.300 -0.345 0.000 1.057 71 R CA -1.164 54.708 56.100 -0.380 0.000 0.981 71 R CB 2.541 32.400 30.300 -0.735 0.000 1.201 71 R HN 0.636 nan 8.270 nan 0.000 0.484 72 E N -0.084 120.060 120.200 -0.094 0.000 2.429 72 E HA 0.788 5.141 4.350 0.004 0.000 0.276 72 E C -1.771 174.962 176.600 0.222 0.000 0.953 72 E CA -1.294 55.179 56.400 0.122 0.000 0.787 72 E CB 2.215 32.039 29.700 0.207 0.000 1.307 72 E HN 0.566 nan 8.360 nan 0.000 0.458 73 A N 1.520 124.486 122.820 0.243 0.000 2.547 73 A HA 0.487 4.810 4.320 0.004 0.000 0.297 73 A C -1.687 176.017 177.584 0.199 0.000 1.056 73 A CA -0.934 51.205 52.037 0.170 0.000 0.688 73 A CB 1.464 20.414 19.000 -0.083 0.000 1.282 73 A HN 0.596 nan 8.150 nan 0.000 0.400 74 D N 1.515 122.060 120.400 0.241 0.000 2.390 74 D HA 0.455 5.097 4.640 0.004 0.000 0.249 74 D C 0.030 176.435 176.300 0.174 0.000 1.144 74 D CA 0.526 54.625 54.000 0.165 0.000 0.880 74 D CB 0.670 41.516 40.800 0.077 0.000 1.182 74 D HN 0.311 nan 8.370 nan 0.000 0.451 75 I N 2.606 123.183 120.570 0.011 0.000 2.530 75 I HA 0.195 4.368 4.170 0.004 0.000 0.297 75 I C 0.554 176.577 176.117 -0.158 0.000 1.011 75 I CA -0.551 60.641 61.300 -0.181 0.000 1.107 75 I CB 1.535 39.123 38.000 -0.686 0.000 1.285 75 I HN 0.384 nan 8.210 nan 0.000 0.436 76 N N 2.605 121.212 118.700 -0.156 0.000 2.753 76 N HA -0.295 4.448 4.740 0.004 0.000 0.251 76 N C -0.333 175.151 175.510 -0.043 0.000 1.097 76 N CA 0.772 53.757 53.050 -0.109 0.000 0.786 76 N CB -1.732 36.675 38.487 -0.133 0.000 1.137 76 N HN 0.665 nan 8.380 nan 0.000 0.566 77 Y N 0.390 120.626 120.300 -0.106 0.000 2.359 77 Y HA 0.288 4.841 4.550 0.005 0.000 0.330 77 Y C 1.268 177.107 175.900 -0.102 0.000 1.143 77 Y CA 0.285 58.331 58.100 -0.090 0.000 1.318 77 Y CB 0.758 39.160 38.460 -0.096 0.000 1.234 77 Y HN -0.121 nan 8.280 nan 0.000 0.522 78 V N 3.123 122.472 119.914 -0.941 0.000 3.102 78 V HA 0.204 4.327 4.120 0.004 0.000 0.225 78 V C -0.213 175.384 176.094 -0.827 0.000 1.301 78 V CA 0.860 62.791 62.300 -0.614 0.000 1.308 78 V CB 0.480 32.108 31.823 -0.325 0.000 1.129 78 V HN 0.833 nan 8.190 nan 0.000 0.502 79 S N -1.718 113.359 115.700 -1.038 0.000 2.627 79 S HA 0.672 5.145 4.470 0.004 0.000 0.268 79 S C -0.201 174.245 174.600 -0.257 0.000 1.130 79 S CA 0.319 58.211 58.200 -0.513 0.000 0.819 79 S CB 1.319 64.403 63.200 -0.192 0.000 1.100 79 S HN 1.876 nan 8.310 nan 0.000 0.465 80 G N 0.458 109.287 108.800 0.047 0.000 2.568 80 G HA2 0.048 4.010 3.960 0.004 0.000 0.222 80 G HA3 0.048 4.010 3.960 0.004 0.000 0.222 80 G C -0.592 174.458 174.900 0.251 0.000 1.321 80 G CA -0.366 44.811 45.100 0.129 0.000 0.893 80 G HN 1.205 nan 8.290 nan 0.000 0.569 81 F N 1.342 121.432 119.950 0.235 0.000 2.535 81 F HA 0.450 4.980 4.527 0.004 0.000 0.332 81 F C 1.895 177.896 175.800 0.334 0.000 1.208 81 F CA 0.447 58.602 58.000 0.259 0.000 1.330 81 F CB 0.369 39.469 39.000 0.167 0.000 1.167 81 F HN 0.472 nan 8.300 nan 0.000 0.597 82 R N 1.290 122.067 120.500 0.461 0.000 2.539 82 R HA 0.141 4.484 4.340 0.004 0.000 0.275 82 R C 0.053 176.527 176.300 0.289 0.000 1.077 82 R CA -0.595 55.696 56.100 0.318 0.000 1.097 82 R CB 0.349 30.756 30.300 0.178 0.000 1.018 82 R HN 0.695 nan 8.270 nan 0.000 0.483 83 N N 0.844 119.687 118.700 0.238 0.000 2.514 83 N HA 0.193 4.935 4.740 0.004 0.000 0.299 83 N C -0.146 175.419 175.510 0.091 0.000 1.292 83 N CA -0.439 52.699 53.050 0.146 0.000 0.963 83 N CB 0.339 38.897 38.487 0.119 0.000 1.124 83 N HN 0.480 nan 8.380 nan 0.000 0.580 84 A N -1.857 120.989 122.820 0.042 0.000 2.390 84 A HA 0.226 4.548 4.320 0.004 0.000 0.232 84 A C -0.578 176.971 177.584 -0.058 0.000 1.233 84 A CA -0.265 51.757 52.037 -0.025 0.000 0.907 84 A CB -0.418 18.564 19.000 -0.030 0.000 0.967 84 A HN 0.574 nan 8.150 nan 0.000 0.512 85 D N 1.574 121.981 120.400 0.012 0.000 2.295 85 D HA 0.456 5.099 4.640 0.004 0.000 0.248 85 D C 0.130 176.462 176.300 0.054 0.000 1.154 85 D CA 0.296 54.343 54.000 0.079 0.000 0.857 85 D CB 0.831 41.648 40.800 0.029 0.000 1.117 85 D HN 0.155 nan 8.370 nan 0.000 0.468 86 R N 1.667 122.246 120.500 0.132 0.000 2.808 86 R HA 0.551 4.893 4.340 0.004 0.000 0.272 86 R C -0.871 175.645 176.300 0.361 0.000 0.995 86 R CA -0.990 55.198 56.100 0.146 0.000 0.917 86 R CB 1.946 32.245 30.300 -0.001 0.000 1.217 86 R HN 0.349 nan 8.270 nan 0.000 0.471 87 L N 1.356 122.777 121.223 0.331 0.000 2.325 87 L HA 0.488 4.830 4.340 0.004 0.000 0.281 87 L C -1.135 175.948 176.870 0.355 0.000 1.004 87 L CA -0.779 54.293 54.840 0.386 0.000 0.823 87 L CB 1.713 43.986 42.059 0.358 0.000 1.236 87 L HN 0.273 nan 8.230 nan 0.000 0.415 88 V N 5.383 125.498 119.914 0.336 0.000 2.378 88 V HA 0.403 4.526 4.120 0.004 0.000 0.288 88 V C -0.909 175.464 176.094 0.466 0.000 1.016 88 V CA -0.558 61.869 62.300 0.212 0.000 0.840 88 V CB 0.968 32.691 31.823 -0.167 0.000 0.994 88 V HN 0.636 nan 8.190 nan 0.000 0.431 89 Y N 2.430 122.931 120.300 0.334 0.000 2.485 89 Y HA 0.867 5.418 4.550 0.002 0.000 0.345 89 Y C 0.264 176.194 175.900 0.050 0.000 0.998 89 Y CA -1.183 57.079 58.100 0.270 0.000 1.059 89 Y CB 1.481 40.056 38.460 0.192 0.000 1.234 89 Y HN 0.579 nan 8.280 nan 0.000 0.461 90 S N 0.361 115.912 115.700 -0.248 0.000 2.713 90 S HA 0.313 4.786 4.470 0.004 0.000 0.283 90 S C 0.841 174.963 174.600 -0.795 0.000 1.161 90 S CA -0.153 57.494 58.200 -0.921 0.000 0.999 90 S CB 1.139 63.356 63.200 -1.637 0.000 1.039 90 S HN 0.947 nan 8.310 nan 0.000 0.548 91 S N 0.297 115.539 115.700 -0.762 0.000 2.419 91 S HA -0.136 4.337 4.470 0.004 0.000 0.233 91 S C 0.842 175.020 174.600 -0.705 0.000 1.016 91 S CA 1.068 58.879 58.200 -0.648 0.000 0.974 91 S CB -0.843 62.104 63.200 -0.422 0.000 0.786 91 S HN 0.902 nan 8.310 nan 0.000 0.492 92 D N -0.872 119.192 120.400 -0.560 0.000 2.358 92 D HA 0.046 4.688 4.640 0.004 0.000 0.224 92 D C -0.228 176.004 176.300 -0.114 0.000 1.123 92 D CA -0.610 53.218 54.000 -0.287 0.000 0.833 92 D CB -1.242 39.456 40.800 -0.171 0.000 0.946 92 D HN 0.633 nan 8.370 nan 0.000 0.505 93 W N 0.086 121.367 121.300 -0.032 0.000 3.750 93 W HA -0.228 4.433 4.660 0.002 0.000 0.329 93 W C -0.467 176.087 176.519 0.058 0.000 1.247 93 W CA -0.442 56.919 57.345 0.028 0.000 0.698 93 W CB -2.249 27.217 29.460 0.011 0.000 2.324 93 W HN 0.059 nan 8.180 nan 0.000 1.357 94 L N 1.659 122.983 121.223 0.169 0.000 2.360 94 L HA 0.408 4.750 4.340 0.004 0.000 0.276 94 L C 0.796 177.917 176.870 0.418 0.000 1.121 94 L CA -0.184 54.819 54.840 0.272 0.000 0.845 94 L CB 0.250 42.516 42.059 0.345 0.000 1.143 94 L HN -0.046 nan 8.230 nan 0.000 0.452 95 I N 3.534 124.311 120.570 0.345 0.000 2.418 95 I HA 0.344 4.516 4.170 0.004 0.000 0.287 95 I C -0.958 175.281 176.117 0.204 0.000 1.008 95 I CA -0.600 60.922 61.300 0.370 0.000 1.104 95 I CB 1.406 39.579 38.000 0.287 0.000 1.264 95 I HN 0.369 nan 8.210 nan 0.000 0.438 96 Y N 4.719 125.155 120.300 0.226 0.000 2.509 96 Y HA 0.573 5.125 4.550 0.004 0.000 0.341 96 Y C -0.066 175.934 175.900 0.167 0.000 1.038 96 Y CA -1.093 57.100 58.100 0.154 0.000 1.089 96 Y CB 1.892 40.405 38.460 0.089 0.000 1.241 96 Y HN 0.455 nan 8.280 nan 0.000 0.468 97 K N -0.696 119.838 120.400 0.224 0.000 2.340 97 K HA 0.867 5.190 4.320 0.004 0.000 0.244 97 K C -1.154 175.472 176.600 0.043 0.000 0.973 97 K CA -0.940 55.378 56.287 0.053 0.000 0.828 97 K CB 2.387 34.590 32.500 -0.496 0.000 1.226 97 K HN 0.538 nan 8.250 nan 0.000 0.437 98 T N -0.054 114.469 114.554 -0.052 0.000 2.993 98 T HA 0.318 4.671 4.350 0.004 0.000 0.312 98 T C -0.476 174.146 174.700 -0.130 0.000 1.115 98 T CA -0.422 61.514 62.100 -0.273 0.000 1.027 98 T CB 1.428 69.863 68.868 -0.722 0.000 1.116 98 T HN 0.815 nan 8.240 nan 0.000 0.464 99 T N -0.043 114.430 114.554 -0.135 0.000 3.170 99 T HA 0.275 4.628 4.350 0.004 0.000 0.288 99 T C 0.107 174.756 174.700 -0.084 0.000 0.992 99 T CA -0.009 62.075 62.100 -0.026 0.000 0.909 99 T CB -0.029 68.860 68.868 0.035 0.000 1.133 99 T HN 0.614 nan 8.240 nan 0.000 0.530 100 D N 0.710 121.005 120.400 -0.174 0.000 2.760 100 D HA 0.145 4.788 4.640 0.004 0.000 0.314 100 D C 0.169 176.365 176.300 -0.172 0.000 1.464 100 D CA -0.703 53.211 54.000 -0.143 0.000 0.797 100 D CB -1.263 39.465 40.800 -0.121 0.000 1.149 100 D HN 0.357 nan 8.370 nan 0.000 0.455 101 N N 1.360 119.903 118.700 -0.261 0.000 2.708 101 N HA -0.283 4.460 4.740 0.004 0.000 0.255 101 N C -0.690 174.759 175.510 -0.102 0.000 1.046 101 N CA 0.514 53.421 53.050 -0.239 0.000 0.715 101 N CB -1.170 37.320 38.487 0.005 0.000 0.895 101 N HN 0.388 nan 8.380 nan 0.000 0.545 102 Y N -4.203 115.954 120.300 -0.238 0.000 4.469 102 Y HA -0.394 4.159 4.550 0.004 0.000 0.220 102 Y C 1.580 177.287 175.900 -0.322 0.000 1.078 102 Y CA 0.973 58.828 58.100 -0.407 0.000 1.881 102 Y CB -2.164 36.365 38.460 0.115 0.000 1.608 102 Y HN 0.483 nan 8.280 nan 0.000 0.634 103 A N -0.006 122.717 122.820 -0.162 0.000 1.841 103 A HA 0.076 4.399 4.320 0.004 0.000 0.214 103 A C 1.494 179.008 177.584 -0.116 0.000 1.195 103 A CA 1.893 53.888 52.037 -0.071 0.000 0.611 103 A CB -0.344 18.622 19.000 -0.056 0.000 0.835 103 A HN 0.682 nan 8.150 nan 0.000 0.443 104 T N -3.561 110.836 114.554 -0.263 0.000 2.893 104 T HA 0.679 5.032 4.350 0.004 0.000 0.291 104 T C -0.873 173.585 174.700 -0.403 0.000 1.028 104 T CA -0.721 61.267 62.100 -0.188 0.000 0.995 104 T CB 1.364 70.187 68.868 -0.074 0.000 1.051 104 T HN 0.102 nan 8.240 nan 0.000 0.470 105 F N 0.362 120.320 119.950 0.012 0.000 2.563 105 F HA 0.653 5.183 4.527 0.005 0.000 0.316 105 F C 0.391 176.262 175.800 0.118 0.000 1.076 105 F CA -0.787 57.244 58.000 0.052 0.000 0.921 105 F CB 2.898 41.917 39.000 0.031 0.000 1.209 105 F HN 0.596 nan 8.300 nan 0.000 0.462 106 T N 1.915 116.643 114.554 0.291 0.000 2.840 106 T HA 0.335 4.688 4.350 0.004 0.000 0.287 106 T C -0.421 174.263 174.700 -0.027 0.000 0.991 106 T CA -0.725 61.442 62.100 0.111 0.000 0.964 106 T CB 1.256 70.106 68.868 -0.030 0.000 0.954 106 T HN 0.543 nan 8.240 nan 0.000 0.438 107 R N 3.113 123.441 120.500 -0.287 0.000 2.570 107 R HA 0.259 4.601 4.340 0.004 0.000 0.277 107 R C 0.944 177.050 176.300 -0.322 0.000 1.039 107 R CA 0.262 55.917 56.100 -0.742 0.000 1.065 107 R CB 0.093 29.908 30.300 -0.810 0.000 0.964 107 R HN 0.829 nan 8.270 nan 0.000 0.428 108 I N -0.566 119.858 120.570 -0.243 0.000 4.592 108 I HA 0.363 4.535 4.170 0.004 0.000 0.329 108 I C -0.163 175.921 176.117 -0.055 0.000 1.309 108 I CA -0.565 60.670 61.300 -0.108 0.000 1.243 108 I CB 0.412 38.371 38.000 -0.070 0.000 1.241 108 I HN 0.369 nan 8.210 nan 0.000 0.434 109 R N 0.000 120.469 120.500 -0.051 0.000 2.786 109 R HA 0.000 4.342 4.340 0.004 0.000 0.208 109 R CA 0.000 56.105 56.100 0.008 0.000 0.921 109 R CB 0.000 30.336 30.300 0.059 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535