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 1n9n_1_A DATA FIRST_RESID 18 DATA SEQUENCE LRHTFVVADA TLPDCPLVYA SEGFYAMTGY GPDEVLGHNC RFLQGEGTDP DATA SEQUENCE KEVQKIRDAI KKGEACSVRL LNYRKDGTPF WNLLTVTPIK TPDGRVSKFV DATA SEQUENCE GVQVDVTS 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.974 176.870 0.173 0.000 1.165 18 L CA 0.000 54.995 54.840 0.259 0.000 0.813 18 L CB 0.000 nan 42.059 nan 0.000 0.961 19 R N 1.382 121.943 120.500 0.103 0.000 2.449 19 R HA 0.264 4.604 4.340 -0.000 0.000 0.262 19 R C 0.766 177.061 176.300 -0.008 0.000 1.006 19 R CA 0.187 56.288 56.100 0.001 0.000 1.104 19 R CB -1.264 29.043 30.300 0.011 0.000 1.206 19 R HN 0.990 nan 8.270 nan 0.000 0.538 20 H N -0.981 118.127 119.070 0.064 0.000 2.801 20 H HA 0.290 4.846 4.556 0.000 0.000 0.377 20 H C 0.422 175.820 175.328 0.116 0.000 1.304 20 H CA -0.270 55.834 56.048 0.092 0.000 1.451 20 H CB 0.390 30.212 29.762 0.101 0.000 1.474 20 H HN 0.006 nan 8.280 nan 0.000 0.620 21 T N -1.359 113.331 114.554 0.226 0.000 2.907 21 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 21 T C -1.082 173.849 174.700 0.384 0.000 1.066 21 T CA -0.974 61.256 62.100 0.217 0.000 1.012 21 T CB 1.588 70.606 68.868 0.251 0.000 1.184 21 T HN 0.624 nan 8.240 nan 0.000 0.522 22 F N 1.258 121.270 119.950 0.103 0.000 2.581 22 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 22 F C -1.199 174.540 175.800 -0.101 0.000 1.113 22 F CA -0.687 57.355 58.000 0.070 0.000 0.935 22 F CB 1.885 40.972 39.000 0.145 0.000 1.232 22 F HN 0.789 nan 8.300 nan 0.000 0.445 23 V N 2.650 122.062 119.914 -0.836 0.000 3.159 23 V HA 0.915 5.034 4.120 -0.000 0.000 0.308 23 V C -1.949 173.676 176.094 -0.782 0.000 1.190 23 V CA -1.006 60.841 62.300 -0.756 0.000 1.037 23 V CB 1.539 32.903 31.823 -0.764 0.000 1.060 23 V HN 0.674 nan 8.190 nan 0.000 0.437 24 V N 1.267 120.960 119.914 -0.370 0.000 2.638 24 V HA 0.905 5.025 4.120 -0.000 0.000 0.306 24 V C 0.297 176.342 176.094 -0.082 0.000 1.052 24 V CA 0.081 62.270 62.300 -0.184 0.000 0.885 24 V CB 1.460 33.295 31.823 0.019 0.000 0.999 24 V HN 1.513 nan 8.190 nan 0.000 0.424 25 A N 2.484 125.287 122.820 -0.028 0.000 2.337 25 A HA 0.721 5.041 4.320 -0.000 0.000 0.329 25 A C -0.698 176.928 177.584 0.069 0.000 1.146 25 A CA -0.487 51.565 52.037 0.025 0.000 0.800 25 A CB 1.188 20.215 19.000 0.046 0.000 1.220 25 A HN 0.773 nan 8.150 nan 0.000 0.472 26 D N 2.413 122.848 120.400 0.058 0.000 2.365 26 D HA 0.455 5.095 4.640 -0.000 0.000 0.237 26 D C 0.920 177.269 176.300 0.081 0.000 1.190 26 D CA 0.404 54.436 54.000 0.053 0.000 0.867 26 D CB 1.253 42.073 40.800 0.034 0.000 1.050 26 D HN 0.475 nan 8.370 nan 0.000 0.491 27 A N 2.840 125.717 122.820 0.096 0.000 2.235 27 A HA -0.037 4.283 4.320 -0.000 0.000 0.208 27 A C 1.817 179.443 177.584 0.070 0.000 1.172 27 A CA 1.050 53.168 52.037 0.134 0.000 0.786 27 A CB -0.421 18.654 19.000 0.125 0.000 0.804 27 A HN 0.608 nan 8.150 nan 0.000 0.479 28 T N -2.423 112.154 114.554 0.039 0.000 3.088 28 T HA 0.308 4.658 4.350 -0.000 0.000 0.259 28 T C 0.518 175.234 174.700 0.027 0.000 1.122 28 T CA 0.146 62.260 62.100 0.024 0.000 1.095 28 T CB -0.346 68.529 68.868 0.012 0.000 0.930 28 T HN 0.216 nan 8.240 nan 0.000 0.508 29 L N 2.587 123.831 121.223 0.033 0.000 2.322 29 L HA 0.361 4.701 4.340 -0.000 0.000 0.279 29 L C -0.983 175.909 176.870 0.035 0.000 1.036 29 L CA -2.651 52.205 54.840 0.027 0.000 0.807 29 L CB 1.880 43.952 42.059 0.021 0.000 1.226 29 L HN -0.115 nan 8.230 nan 0.000 0.433 30 P HA -0.223 nan 4.420 nan 0.000 0.216 30 P C 0.436 177.751 177.300 0.025 0.000 1.154 30 P CA 1.393 64.510 63.100 0.027 0.000 0.865 30 P CB 0.324 32.036 31.700 0.020 0.000 0.789 31 D N -1.716 118.698 120.400 0.024 0.000 2.491 31 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 31 D C -0.398 175.913 176.300 0.018 0.000 1.183 31 D CA -0.487 53.525 54.000 0.018 0.000 0.827 31 D CB -1.146 39.670 40.800 0.027 0.000 0.989 31 D HN 0.001 nan 8.370 nan 0.000 0.494 32 C N 1.778 121.095 119.300 0.029 0.000 3.409 32 C HA -0.153 4.307 4.460 -0.000 0.000 0.273 32 C C -1.946 173.060 174.990 0.027 0.000 1.375 32 C CA -0.550 58.491 59.018 0.038 0.000 2.175 32 C CB -2.310 25.432 27.740 0.002 0.000 1.410 32 C HN 0.388 nan 8.230 nan 0.000 0.550 33 P HA 0.299 nan 4.420 nan 0.000 0.272 33 P C 0.010 177.324 177.300 0.024 0.000 1.223 33 P CA 0.139 63.259 63.100 0.033 0.000 0.784 33 P CB 0.665 32.369 31.700 0.007 0.000 0.923 34 L N 2.255 123.496 121.223 0.031 0.000 2.380 34 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 34 L C 1.631 178.512 176.870 0.018 0.000 1.138 34 L CA -0.294 54.543 54.840 -0.006 0.000 0.832 34 L CB 0.989 43.029 42.059 -0.032 0.000 1.124 34 L HN 0.275 nan 8.230 nan 0.000 0.454 35 V N 0.481 120.415 119.914 0.034 0.000 3.556 35 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 35 V C -0.313 175.887 176.094 0.176 0.000 1.422 35 V CA -0.184 62.165 62.300 0.081 0.000 1.038 35 V CB -0.186 31.680 31.823 0.072 0.000 0.850 35 V HN 0.680 nan 8.190 nan 0.000 0.437 36 Y N 0.162 120.449 120.300 -0.022 0.000 2.521 36 Y HA 0.772 5.322 4.550 -0.000 0.000 0.332 36 Y C -1.066 174.765 175.900 -0.116 0.000 1.121 36 Y CA -0.578 57.522 58.100 0.001 0.000 1.037 36 Y CB 1.586 40.069 38.460 0.038 0.000 1.330 36 Y HN 0.251 nan 8.280 nan 0.000 0.452 37 A N 3.306 125.487 122.820 -1.064 0.000 2.488 37 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 37 A C -0.769 176.190 177.584 -1.041 0.000 1.044 37 A CA -0.244 51.172 52.037 -1.035 0.000 0.693 37 A CB 0.964 19.320 19.000 -1.074 0.000 1.272 37 A HN 1.249 nan 8.150 nan 0.000 0.402 38 S N 0.839 116.212 115.700 -0.546 0.000 2.589 38 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 38 S C 1.009 175.565 174.600 -0.074 0.000 1.342 38 S CA 0.652 58.755 58.200 -0.160 0.000 1.005 38 S CB 0.784 64.043 63.200 0.097 0.000 0.909 38 S HN 0.948 nan 8.310 nan 0.000 0.555 39 E N 1.915 122.168 120.200 0.089 0.000 2.097 39 E HA -0.176 4.173 4.350 -0.000 0.000 0.196 39 E C 1.974 178.652 176.600 0.130 0.000 1.000 39 E CA 1.518 58.023 56.400 0.175 0.000 0.804 39 E CB -1.124 28.654 29.700 0.130 0.000 0.740 39 E HN 0.902 nan 8.360 nan 0.000 0.454 40 G N 0.353 109.190 108.800 0.062 0.000 2.418 40 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 40 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 40 G C 1.361 176.280 174.900 0.032 0.000 1.158 40 G CA 0.713 45.831 45.100 0.029 0.000 0.771 40 G HN 0.411 nan 8.290 nan 0.000 0.545 41 F N 0.719 120.594 119.950 -0.125 0.000 2.091 41 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 41 F C 2.537 178.291 175.800 -0.076 0.000 1.103 41 F CA 1.627 59.535 58.000 -0.154 0.000 1.228 41 F CB -0.275 38.536 39.000 -0.316 0.000 0.984 41 F HN 0.263 nan 8.300 nan 0.000 0.477 42 Y N -0.300 120.097 120.300 0.162 0.000 2.145 42 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 42 Y C 2.652 178.533 175.900 -0.032 0.000 1.145 42 Y CA 0.837 58.988 58.100 0.086 0.000 1.148 42 Y CB -1.001 37.534 38.460 0.125 0.000 0.981 42 Y HN 0.144 nan 8.280 nan 0.000 0.507 43 A N 0.207 123.104 122.820 0.127 0.000 1.902 43 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 43 A C 2.286 179.823 177.584 -0.078 0.000 1.181 43 A CA 1.852 53.902 52.037 0.021 0.000 0.623 43 A CB -0.810 18.201 19.000 0.019 0.000 0.818 43 A HN 0.589 nan 8.150 nan 0.000 0.443 44 M N 0.250 119.765 119.600 -0.142 0.000 2.077 44 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 44 M C 2.271 178.366 176.300 -0.342 0.000 1.070 44 M CA 2.529 57.669 55.300 -0.266 0.000 1.125 44 M CB -0.467 31.948 32.600 -0.308 0.000 1.339 44 M HN 0.526 nan 8.290 nan 0.000 0.409 45 T N -2.756 111.604 114.554 -0.324 0.000 2.995 45 T HA 0.180 4.530 4.350 -0.000 0.000 0.269 45 T C 1.589 176.208 174.700 -0.135 0.000 1.091 45 T CA 1.190 63.180 62.100 -0.183 0.000 1.128 45 T CB -0.512 68.279 68.868 -0.129 0.000 0.891 45 T HN 0.811 nan 8.240 nan 0.000 0.492 46 G N 0.048 108.764 108.800 -0.140 0.000 2.199 46 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 46 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 46 G C -0.071 174.696 174.900 -0.222 0.000 0.982 46 G CA 0.164 45.142 45.100 -0.204 0.000 0.632 46 G HN 0.659 nan 8.290 nan 0.000 0.529 47 Y N 0.895 121.236 120.300 0.068 0.000 2.320 47 Y HA 0.558 5.107 4.550 -0.000 0.000 0.324 47 Y C 1.210 177.207 175.900 0.161 0.000 1.190 47 Y CA 0.081 58.245 58.100 0.107 0.000 1.215 47 Y CB 1.596 40.154 38.460 0.162 0.000 1.221 47 Y HN 0.276 nan 8.280 nan 0.000 0.486 48 G N 1.736 110.650 108.800 0.190 0.000 2.491 48 G HA2 0.324 4.284 3.960 -0.000 0.000 0.327 48 G HA3 0.324 4.284 3.960 -0.000 0.000 0.327 48 G C -1.960 172.853 174.900 -0.146 0.000 1.189 48 G CA -1.726 43.318 45.100 -0.094 0.000 0.956 48 G HN 0.395 nan 8.290 nan 0.000 0.491 49 P HA -0.134 nan 4.420 nan 0.000 0.217 49 P C 0.688 177.985 177.300 -0.004 0.000 1.148 49 P CA 1.054 64.043 63.100 -0.185 0.000 0.828 49 P CB 0.289 31.828 31.700 -0.268 0.000 0.783 50 D N 0.063 120.441 120.400 -0.037 0.000 2.384 50 D HA -0.125 4.514 4.640 -0.000 0.000 0.222 50 D C 1.674 177.996 176.300 0.036 0.000 0.976 50 D CA 0.923 54.925 54.000 0.003 0.000 0.915 50 D CB -0.065 40.729 40.800 -0.010 0.000 0.896 50 D HN 0.576 nan 8.370 nan 0.000 0.523 51 E N -0.389 119.837 120.200 0.042 0.000 2.601 51 E HA 0.019 4.369 4.350 -0.000 0.000 0.219 51 E C 1.635 178.171 176.600 -0.105 0.000 0.964 51 E CA 0.091 56.482 56.400 -0.014 0.000 1.050 51 E CB 0.236 29.926 29.700 -0.017 0.000 1.068 51 E HN 0.194 nan 8.360 nan 0.000 0.496 52 V N -0.919 119.035 119.914 0.068 0.000 3.151 52 V HA 0.310 4.430 4.120 -0.000 0.000 0.241 52 V C 0.878 177.108 176.094 0.227 0.000 1.173 52 V CA -0.199 62.173 62.300 0.119 0.000 1.154 52 V CB -0.213 31.877 31.823 0.444 0.000 0.898 52 V HN 0.065 nan 8.190 nan 0.000 0.473 53 L N 2.909 124.235 121.223 0.170 0.000 2.499 53 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 53 L C 1.523 178.342 176.870 -0.084 0.000 1.195 53 L CA 1.218 56.104 54.840 0.077 0.000 0.882 53 L CB 0.068 42.176 42.059 0.082 0.000 1.133 53 L HN 0.663 nan 8.230 nan 0.000 0.483 54 G N 1.522 110.257 108.800 -0.107 0.000 2.175 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 54 G C 0.105 174.787 174.900 -0.362 0.000 0.982 54 G CA -0.481 44.470 45.100 -0.248 0.000 0.641 54 G HN 0.674 nan 8.290 nan 0.000 0.527 55 H N -0.009 119.099 119.070 0.063 0.000 2.622 55 H HA 0.396 4.952 4.556 -0.000 0.000 0.363 55 H C -0.015 175.410 175.328 0.161 0.000 1.151 55 H CA -0.805 55.303 56.048 0.099 0.000 1.184 55 H CB 1.345 31.150 29.762 0.071 0.000 1.643 55 H HN 0.204 nan 8.280 nan 0.000 0.531 56 N N 0.981 119.840 118.700 0.265 0.000 2.492 56 N HA -0.083 4.657 4.740 -0.000 0.000 0.260 56 N C 0.939 176.534 175.510 0.142 0.000 1.215 56 N CA 0.046 53.178 53.050 0.137 0.000 0.923 56 N CB 0.899 39.430 38.487 0.075 0.000 1.092 56 N HN 0.551 nan 8.380 nan 0.000 0.448 57 C N 4.069 123.334 119.300 -0.058 0.000 2.485 57 C HA 0.008 4.467 4.460 -0.000 0.000 0.283 57 C C 2.368 177.041 174.990 -0.527 0.000 1.478 57 C CA 0.058 58.859 59.018 -0.361 0.000 1.741 57 C CB -1.574 26.009 27.740 -0.261 0.000 1.675 57 C HN 0.812 nan 8.230 nan 0.000 0.573 58 R N 0.603 120.955 120.500 -0.247 0.000 2.293 58 R HA -0.129 4.211 4.340 -0.000 0.000 0.219 58 R C 1.740 177.932 176.300 -0.181 0.000 1.091 58 R CA 1.841 57.829 56.100 -0.185 0.000 1.004 58 R CB -1.116 29.140 30.300 -0.074 0.000 0.865 58 R HN 0.634 nan 8.270 nan 0.000 0.469 59 F N -0.117 119.798 119.950 -0.059 0.000 2.494 59 F HA 0.092 4.619 4.527 0.000 0.000 0.298 59 F C 1.355 177.119 175.800 -0.060 0.000 1.106 59 F CA 0.392 58.331 58.000 -0.102 0.000 1.452 59 F CB -0.214 38.659 39.000 -0.212 0.000 1.085 59 F HN -0.092 nan 8.300 nan 0.000 0.569 60 L N -0.072 120.919 121.223 -0.387 0.000 2.492 60 L HA 0.090 4.429 4.340 -0.000 0.000 0.223 60 L C 1.035 177.904 176.870 -0.001 0.000 1.132 60 L CA 0.200 54.973 54.840 -0.112 0.000 0.850 60 L CB -0.465 41.468 42.059 -0.210 0.000 0.966 60 L HN 0.252 nan 8.230 nan 0.000 0.454 61 Q N -0.794 118.982 119.800 -0.039 0.000 2.317 61 Q HA 0.507 4.847 4.340 -0.000 0.000 0.229 61 Q C 0.272 176.306 176.000 0.057 0.000 0.984 61 Q CA 0.190 55.999 55.803 0.010 0.000 0.911 61 Q CB 1.409 30.117 28.738 -0.050 0.000 1.217 61 Q HN 0.175 nan 8.270 nan 0.000 0.501 62 G N -0.614 108.234 108.800 0.081 0.000 2.664 62 G HA2 0.037 3.997 3.960 -0.000 0.000 0.303 62 G HA3 0.037 3.997 3.960 -0.000 0.000 0.303 62 G C -0.132 174.718 174.900 -0.083 0.000 1.243 62 G CA -0.297 44.686 45.100 -0.194 0.000 0.826 62 G HN 0.687 nan 8.290 nan 0.000 0.498 63 E N -0.647 119.437 120.200 -0.193 0.000 2.070 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 63 E C 2.112 178.740 176.600 0.047 0.000 1.004 63 E CA 1.860 58.229 56.400 -0.052 0.000 0.805 63 E CB -0.615 29.045 29.700 -0.066 0.000 0.744 63 E HN 0.513 nan 8.360 nan 0.000 0.451 64 G N 0.026 108.918 108.800 0.152 0.000 2.920 64 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.208 64 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.208 64 G C 0.249 175.157 174.900 0.013 0.000 1.159 64 G CA 0.231 45.381 45.100 0.085 0.000 0.784 64 G HN 0.139 nan 8.290 nan 0.000 0.535 65 T N 1.585 116.148 114.554 0.015 0.000 2.817 65 T HA 0.114 4.464 4.350 -0.000 0.000 0.295 65 T C -0.129 174.567 174.700 -0.008 0.000 0.958 65 T CA -0.222 61.851 62.100 -0.045 0.000 1.157 65 T CB 1.400 70.243 68.868 -0.042 0.000 0.898 65 T HN 0.097 nan 8.240 nan 0.000 0.536 66 D N 5.205 125.612 120.400 0.012 0.000 2.349 66 D HA 0.035 4.675 4.640 -0.000 0.000 0.266 66 D C -0.858 175.450 176.300 0.012 0.000 1.293 66 D CA -2.080 51.941 54.000 0.035 0.000 0.926 66 D CB 1.103 41.945 40.800 0.071 0.000 1.090 66 D HN 0.224 nan 8.370 nan 0.000 0.502 67 P HA -0.160 nan 4.420 nan 0.000 0.223 67 P C 1.108 178.407 177.300 -0.003 0.000 1.144 67 P CA 0.775 63.873 63.100 -0.003 0.000 0.783 67 P CB 0.392 32.091 31.700 -0.003 0.000 0.771 68 K N 0.151 120.554 120.400 0.006 0.000 2.167 68 K HA -0.068 4.251 4.320 -0.000 0.000 0.203 68 K C 1.926 178.528 176.600 0.003 0.000 1.052 68 K CA 0.753 57.043 56.287 0.005 0.000 0.956 68 K CB 0.096 32.602 32.500 0.010 0.000 0.735 68 K HN -0.085 nan 8.250 nan 0.000 0.451 69 E N 0.495 120.700 120.200 0.008 0.000 2.112 69 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 69 E C 2.075 178.667 176.600 -0.013 0.000 0.979 69 E CA 0.713 57.117 56.400 0.006 0.000 0.814 69 E CB -0.012 29.703 29.700 0.025 0.000 0.762 69 E HN 0.093 nan 8.360 nan 0.000 0.460 70 V N 1.592 121.494 119.914 -0.021 0.000 2.343 70 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 70 V C 2.661 178.732 176.094 -0.038 0.000 1.051 70 V CA 2.040 64.317 62.300 -0.038 0.000 1.036 70 V CB -0.559 31.241 31.823 -0.039 0.000 0.654 70 V HN 0.277 nan 8.190 nan 0.000 0.451 71 Q N 0.191 119.975 119.800 -0.027 0.000 2.135 71 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 71 Q C 2.348 178.332 176.000 -0.027 0.000 0.981 71 Q CA 2.098 57.886 55.803 -0.025 0.000 0.856 71 Q CB -0.141 28.587 28.738 -0.015 0.000 0.902 71 Q HN 0.629 nan 8.270 nan 0.000 0.425 72 K N 0.115 120.501 120.400 -0.022 0.000 2.057 72 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 72 K C 1.890 178.469 176.600 -0.035 0.000 1.049 72 K CA 1.553 57.827 56.287 -0.020 0.000 0.931 72 K CB -0.081 32.413 32.500 -0.011 0.000 0.714 72 K HN 0.297 nan 8.250 nan 0.000 0.440 73 I N 0.032 120.572 120.570 -0.051 0.000 2.286 73 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 73 I C 2.654 178.705 176.117 -0.111 0.000 1.104 73 I CA 0.714 61.964 61.300 -0.084 0.000 1.397 73 I CB -0.325 37.616 38.000 -0.098 0.000 1.072 73 I HN 0.162 nan 8.210 nan 0.000 0.417 74 R N 1.289 121.736 120.500 -0.089 0.000 2.083 74 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 74 R C 1.769 178.026 176.300 -0.072 0.000 1.137 74 R CA 2.163 58.210 56.100 -0.089 0.000 0.951 74 R CB -0.192 30.072 30.300 -0.060 0.000 0.851 74 R HN 0.305 nan 8.270 nan 0.000 0.434 75 D N 0.033 120.405 120.400 -0.047 0.000 2.144 75 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 75 D C 1.706 177.994 176.300 -0.019 0.000 0.978 75 D CA 1.386 55.370 54.000 -0.026 0.000 0.833 75 D CB -0.232 40.559 40.800 -0.015 0.000 0.961 75 D HN 0.370 nan 8.370 nan 0.000 0.470 76 A N 0.748 123.550 122.820 -0.030 0.000 1.898 76 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 76 A C 2.354 179.941 177.584 0.005 0.000 1.181 76 A CA 0.803 52.838 52.037 -0.003 0.000 0.620 76 A CB -0.677 18.319 19.000 -0.007 0.000 0.819 76 A HN 0.181 nan 8.150 nan 0.000 0.442 77 I N -0.492 120.004 120.570 -0.123 0.000 2.226 77 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 77 I C 2.322 178.452 176.117 0.022 0.000 1.100 77 I CA 1.162 62.323 61.300 -0.231 0.000 1.374 77 I CB -0.241 37.452 38.000 -0.511 0.000 1.057 77 I HN 0.185 nan 8.210 nan 0.000 0.413 78 K N 1.386 121.784 120.400 -0.004 0.000 2.063 78 K HA -0.175 4.144 4.320 -0.000 0.000 0.208 78 K C 1.820 178.458 176.600 0.063 0.000 1.048 78 K CA 1.532 57.837 56.287 0.030 0.000 0.928 78 K CB -0.374 32.131 32.500 0.008 0.000 0.713 78 K HN 0.389 nan 8.250 nan 0.000 0.442 79 K N -0.264 120.174 120.400 0.063 0.000 2.444 79 K HA 0.070 4.390 4.320 -0.000 0.000 0.193 79 K C 0.573 177.233 176.600 0.100 0.000 1.024 79 K CA 0.432 56.758 56.287 0.066 0.000 1.077 79 K CB 0.234 32.761 32.500 0.046 0.000 0.833 79 K HN 0.310 nan 8.250 nan 0.000 0.517 80 G N 2.405 111.315 108.800 0.184 0.000 2.314 80 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.292 80 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.292 80 G C -0.619 174.383 174.900 0.170 0.000 1.059 80 G CA 0.289 45.529 45.100 0.233 0.000 0.982 80 G HN 0.401 nan 8.290 nan 0.000 0.505 81 E N -0.693 119.629 120.200 0.203 0.000 2.320 81 E HA 0.740 5.089 4.350 -0.000 0.000 0.264 81 E C 0.520 177.226 176.600 0.176 0.000 0.923 81 E CA -0.516 55.967 56.400 0.138 0.000 0.796 81 E CB 1.640 31.388 29.700 0.081 0.000 1.262 81 E HN 0.658 nan 8.360 nan 0.000 0.428 82 A N 0.583 123.474 122.820 0.119 0.000 2.351 82 A HA 0.487 4.807 4.320 -0.000 0.000 0.257 82 A C -0.592 177.036 177.584 0.073 0.000 1.087 82 A CA -0.244 51.861 52.037 0.112 0.000 0.798 82 A CB 0.505 19.552 19.000 0.078 0.000 1.033 82 A HN 0.603 nan 8.150 nan 0.000 0.488 83 C N 0.314 119.650 119.300 0.059 0.000 3.082 83 C HA 0.753 5.213 4.460 -0.000 0.000 0.324 83 C C -0.416 174.589 174.990 0.025 0.000 1.210 83 C CA -0.170 58.866 59.018 0.029 0.000 1.366 83 C CB 1.210 28.953 27.740 0.005 0.000 1.756 83 C HN 1.088 nan 8.230 nan 0.000 0.485 84 S N 2.612 118.324 115.700 0.021 0.000 2.672 84 S HA 0.852 5.322 4.470 -0.000 0.000 0.291 84 S C -0.843 173.769 174.600 0.020 0.000 1.145 84 S CA -0.208 58.006 58.200 0.024 0.000 1.013 84 S CB 1.143 64.359 63.200 0.027 0.000 1.017 84 S HN 1.787 nan 8.310 nan 0.000 0.487 85 V N 2.645 122.573 119.914 0.024 0.000 3.188 85 V HA 0.725 4.845 4.120 -0.000 0.000 0.305 85 V C -1.123 175.003 176.094 0.053 0.000 1.232 85 V CA -1.353 60.964 62.300 0.030 0.000 1.043 85 V CB 1.883 33.716 31.823 0.017 0.000 1.068 85 V HN 0.790 nan 8.190 nan 0.000 0.439 86 R N 1.483 122.030 120.500 0.079 0.000 2.294 86 R HA 0.835 5.175 4.340 -0.000 0.000 0.319 86 R C -1.255 175.160 176.300 0.192 0.000 0.984 86 R CA -0.449 55.743 56.100 0.153 0.000 0.861 86 R CB 1.495 31.889 30.300 0.158 0.000 1.104 86 R HN 0.713 nan 8.270 nan 0.000 0.451 87 L N 3.379 124.679 121.223 0.128 0.000 2.388 87 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 87 L C -0.995 175.641 176.870 -0.390 0.000 0.998 87 L CA -1.299 53.509 54.840 -0.053 0.000 0.817 87 L CB 1.982 43.972 42.059 -0.116 0.000 1.338 87 L HN 0.336 nan 8.230 nan 0.000 0.414 88 L N 2.741 123.518 121.223 -0.742 0.000 2.290 88 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 88 L C -0.515 175.810 176.870 -0.908 0.000 1.078 88 L CA 0.569 54.624 54.840 -1.308 0.000 0.815 88 L CB 0.359 41.625 42.059 -1.322 0.000 1.162 88 L HN 0.585 nan 8.230 nan 0.000 0.435 89 N N 3.040 121.026 118.700 -1.190 0.000 2.453 89 N HA 0.536 5.276 4.740 -0.000 0.000 0.290 89 N C -1.803 173.086 175.510 -1.034 0.000 1.250 89 N CA -0.686 51.792 53.050 -0.953 0.000 0.815 89 N CB 1.565 39.414 38.487 -1.063 0.000 1.381 89 N HN 0.415 nan 8.380 nan 0.000 0.510 90 Y N 0.216 120.373 120.300 -0.238 0.000 2.442 90 Y HA 0.414 4.964 4.550 -0.000 0.000 0.344 90 Y C 0.249 176.325 175.900 0.295 0.000 0.976 90 Y CA -0.898 57.227 58.100 0.043 0.000 1.040 90 Y CB 1.245 39.713 38.460 0.014 0.000 1.228 90 Y HN 0.194 nan 8.280 nan 0.000 0.451 91 R N 1.004 121.755 120.500 0.419 0.000 2.652 91 R HA 0.175 4.514 4.340 -0.000 0.000 0.271 91 R C 1.365 177.710 176.300 0.074 0.000 1.129 91 R CA -0.711 55.520 56.100 0.219 0.000 1.200 91 R CB 0.648 30.968 30.300 0.033 0.000 1.146 91 R HN 0.717 nan 8.270 nan 0.000 0.581 92 K N 1.053 121.255 120.400 -0.329 0.000 2.152 92 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 92 K C 0.834 177.328 176.600 -0.177 0.000 1.048 92 K CA 2.082 58.029 56.287 -0.568 0.000 0.933 92 K CB -0.064 31.847 32.500 -0.982 0.000 0.721 92 K HN 0.601 nan 8.250 nan 0.000 0.447 93 D N -1.315 119.020 120.400 -0.108 0.000 2.336 93 D HA 0.027 4.666 4.640 -0.000 0.000 0.229 93 D C 1.052 177.364 176.300 0.020 0.000 1.061 93 D CA 0.801 54.775 54.000 -0.043 0.000 0.875 93 D CB 0.141 40.915 40.800 -0.044 0.000 0.904 93 D HN 0.400 nan 8.370 nan 0.000 0.525 94 G N 0.182 109.025 108.800 0.073 0.000 2.199 94 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 94 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 94 G C 0.542 175.584 174.900 0.237 0.000 0.982 94 G CA 0.535 45.714 45.100 0.132 0.000 0.632 94 G HN 0.796 nan 8.290 nan 0.000 0.529 95 T N 0.965 115.619 114.554 0.167 0.000 2.919 95 T HA 0.565 4.915 4.350 -0.000 0.000 0.302 95 T C -1.862 172.927 174.700 0.149 0.000 1.031 95 T CA -0.727 61.461 62.100 0.146 0.000 1.127 95 T CB 2.370 71.283 68.868 0.076 0.000 0.952 95 T HN 0.322 nan 8.240 nan 0.000 0.540 96 P HA 0.528 nan 4.420 nan 0.000 0.284 96 P C -1.066 176.167 177.300 -0.112 0.000 1.258 96 P CA -0.608 62.287 63.100 -0.342 0.000 0.824 96 P CB 0.676 32.100 31.700 -0.460 0.000 1.038 97 F N -1.636 118.027 119.950 -0.478 0.000 2.665 97 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 97 F C -2.086 173.447 175.800 -0.445 0.000 1.112 97 F CA -1.391 56.429 58.000 -0.300 0.000 0.972 97 F CB 0.633 39.544 39.000 -0.147 0.000 1.295 97 F HN 0.151 nan 8.300 nan 0.000 0.440 98 W N 2.839 124.126 121.300 -0.022 0.000 2.338 98 W HA 0.470 5.130 4.660 0.000 0.000 0.307 98 W C -0.128 176.400 176.519 0.015 0.000 1.167 98 W CA -0.042 57.244 57.345 -0.098 0.000 1.208 98 W CB 1.208 30.646 29.460 -0.036 0.000 1.228 98 W HN 0.612 nan 8.180 nan 0.000 0.499 99 N N 4.081 122.815 118.700 0.057 0.000 2.443 99 N HA 0.235 4.975 4.740 -0.000 0.000 0.269 99 N C -1.831 173.760 175.510 0.136 0.000 0.985 99 N CA -0.723 52.400 53.050 0.122 0.000 0.921 99 N CB 1.013 39.491 38.487 -0.015 0.000 1.195 99 N HN 0.392 nan 8.380 nan 0.000 0.492 100 L N 4.348 125.666 121.223 0.157 0.000 2.283 100 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 100 L C -1.244 175.686 176.870 0.101 0.000 1.073 100 L CA -0.486 54.425 54.840 0.118 0.000 0.822 100 L CB 0.281 42.402 42.059 0.104 0.000 1.186 100 L HN 0.546 nan 8.230 nan 0.000 0.436 101 L N 5.080 126.346 121.223 0.073 0.000 2.322 101 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 101 L C -0.499 176.398 176.870 0.044 0.000 1.014 101 L CA 0.291 55.166 54.840 0.058 0.000 0.815 101 L CB 1.978 44.053 42.059 0.027 0.000 1.247 101 L HN 0.677 nan 8.230 nan 0.000 0.421 102 T N 4.569 119.153 114.554 0.051 0.000 2.847 102 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 102 T C -0.812 173.920 174.700 0.053 0.000 0.998 102 T CA -0.353 61.776 62.100 0.049 0.000 0.967 102 T CB 1.264 70.164 68.868 0.054 0.000 0.954 102 T HN 0.347 nan 8.240 nan 0.000 0.441 103 V N 3.899 123.843 119.914 0.050 0.000 2.427 103 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 103 V C 0.202 176.391 176.094 0.158 0.000 1.034 103 V CA -0.516 61.833 62.300 0.082 0.000 0.893 103 V CB 1.784 33.615 31.823 0.012 0.000 0.982 103 V HN 0.943 nan 8.190 nan 0.000 0.452 104 T N 7.223 121.899 114.554 0.204 0.000 2.840 104 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 104 T C -2.803 171.968 174.700 0.119 0.000 0.991 104 T CA -1.113 61.086 62.100 0.164 0.000 0.964 104 T CB 2.113 71.043 68.868 0.102 0.000 0.954 104 T HN 0.489 nan 8.240 nan 0.000 0.438 105 P HA 0.383 nan 4.420 nan 0.000 0.280 105 P C -0.992 176.142 177.300 -0.277 0.000 1.244 105 P CA -0.572 62.248 63.100 -0.466 0.000 0.784 105 P CB 0.835 32.302 31.700 -0.388 0.000 0.913 106 I N 3.282 123.656 120.570 -0.327 0.000 2.382 106 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 106 I C 0.766 176.779 176.117 -0.172 0.000 1.007 106 I CA -0.763 60.435 61.300 -0.169 0.000 1.142 106 I CB 1.062 39.000 38.000 -0.104 0.000 1.289 106 I HN 0.250 nan 8.210 nan 0.000 0.453 107 K N 3.686 124.014 120.400 -0.121 0.000 2.106 107 K HA 0.606 4.926 4.320 -0.000 0.000 0.246 107 K C 0.416 176.978 176.600 -0.064 0.000 0.987 107 K CA -0.686 55.543 56.287 -0.098 0.000 0.904 107 K CB 1.559 34.012 32.500 -0.079 0.000 1.071 107 K HN 0.630 nan 8.250 nan 0.000 0.453 108 T N -1.994 112.529 114.554 -0.052 0.000 2.881 108 T HA 0.181 4.531 4.350 -0.000 0.000 0.278 108 T C -1.568 173.114 174.700 -0.029 0.000 0.982 108 T CA -1.683 60.395 62.100 -0.036 0.000 0.989 108 T CB 0.860 69.710 68.868 -0.031 0.000 1.058 108 T HN 0.340 nan 8.240 nan 0.000 0.529 109 P HA -0.139 nan 4.420 nan 0.000 0.218 109 P C 0.692 177.982 177.300 -0.016 0.000 1.146 109 P CA 1.326 64.415 63.100 -0.018 0.000 0.813 109 P CB -0.200 31.491 31.700 -0.014 0.000 0.778 110 D N -1.509 118.881 120.400 -0.017 0.000 2.363 110 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 110 D C 1.539 177.830 176.300 -0.016 0.000 1.020 110 D CA 0.860 54.852 54.000 -0.014 0.000 0.892 110 D CB -0.850 39.943 40.800 -0.013 0.000 0.900 110 D HN 0.289 nan 8.370 nan 0.000 0.531 111 G N -0.194 108.593 108.800 -0.021 0.000 2.217 111 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 111 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 111 G C 0.369 175.251 174.900 -0.030 0.000 0.990 111 G CA -0.093 44.993 45.100 -0.023 0.000 0.627 111 G HN 0.454 nan 8.290 nan 0.000 0.522 112 R N 0.037 120.519 120.500 -0.030 0.000 2.582 112 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 112 R C 0.239 176.501 176.300 -0.062 0.000 1.078 112 R CA -0.325 55.754 56.100 -0.034 0.000 1.127 112 R CB 1.278 31.564 30.300 -0.023 0.000 1.038 112 R HN 0.074 nan 8.270 nan 0.000 0.500 113 V N 2.118 121.984 119.914 -0.080 0.000 2.408 113 V HA -0.018 4.102 4.120 -0.000 0.000 0.267 113 V C 1.141 177.155 176.094 -0.133 0.000 1.047 113 V CA 0.407 62.611 62.300 -0.160 0.000 0.937 113 V CB 1.269 32.951 31.823 -0.236 0.000 0.999 113 V HN 0.923 nan 8.190 nan 0.000 0.472 114 S N 4.426 120.042 115.700 -0.141 0.000 2.427 114 S HA 0.202 4.672 4.470 -0.000 0.000 0.224 114 S C 0.774 175.320 174.600 -0.091 0.000 1.047 114 S CA 0.461 58.608 58.200 -0.088 0.000 0.953 114 S CB 0.177 63.339 63.200 -0.064 0.000 0.824 114 S HN 0.652 nan 8.310 nan 0.000 0.502 115 K N -0.174 120.131 120.400 -0.158 0.000 2.480 115 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 115 K C -1.875 174.567 176.600 -0.263 0.000 0.990 115 K CA -0.486 55.734 56.287 -0.112 0.000 0.857 115 K CB 1.079 33.553 32.500 -0.044 0.000 1.384 115 K HN 0.200 nan 8.250 nan 0.000 0.446 116 F N 0.262 120.193 119.950 -0.032 0.000 2.507 116 F HA 0.397 4.923 4.527 -0.000 0.000 0.325 116 F C -0.177 175.573 175.800 -0.084 0.000 1.116 116 F CA -0.798 57.175 58.000 -0.044 0.000 0.930 116 F CB 1.959 40.930 39.000 -0.049 0.000 1.146 116 F HN -0.008 nan 8.300 nan 0.000 0.447 117 V N 2.305 122.287 119.914 0.113 0.000 2.581 117 V HA 0.870 4.990 4.120 -0.000 0.000 0.303 117 V C -0.069 176.003 176.094 -0.037 0.000 1.041 117 V CA -0.589 61.688 62.300 -0.038 0.000 0.907 117 V CB 1.829 33.706 31.823 0.090 0.000 0.994 117 V HN 0.852 nan 8.190 nan 0.000 0.442 118 G N 2.894 111.562 108.800 -0.220 0.000 2.662 118 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 118 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 118 G C -1.639 173.238 174.900 -0.039 0.000 1.389 118 G CA -0.416 44.623 45.100 -0.100 0.000 0.998 118 G HN 0.533 nan 8.290 nan 0.000 0.502 119 V N 2.062 122.035 119.914 0.098 0.000 2.384 119 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 119 V C -0.517 175.675 176.094 0.164 0.000 1.020 119 V CA -0.699 61.720 62.300 0.199 0.000 0.850 119 V CB 1.275 33.199 31.823 0.169 0.000 0.987 119 V HN 0.746 nan 8.190 nan 0.000 0.436 120 Q N 3.432 123.363 119.800 0.218 0.000 2.293 120 Q HA 0.699 5.039 4.340 -0.000 0.000 0.261 120 Q C -0.914 175.226 176.000 0.233 0.000 0.960 120 Q CA -0.324 55.607 55.803 0.214 0.000 0.882 120 Q CB 2.407 31.305 28.738 0.265 0.000 1.275 120 Q HN 0.570 nan 8.270 nan 0.000 0.445 121 V N 1.993 122.028 119.914 0.200 0.000 2.483 121 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 121 V C -0.810 175.403 176.094 0.199 0.000 1.027 121 V CA -0.964 61.451 62.300 0.192 0.000 0.855 121 V CB 1.946 33.862 31.823 0.155 0.000 0.995 121 V HN 0.710 nan 8.190 nan 0.000 0.424 122 D N 4.180 124.691 120.400 0.185 0.000 2.359 122 D HA 0.104 4.743 4.640 -0.000 0.000 0.250 122 D C 0.729 177.140 176.300 0.186 0.000 1.264 122 D CA -0.065 54.070 54.000 0.226 0.000 0.911 122 D CB 1.550 42.413 40.800 0.105 0.000 1.056 122 D HN 0.459 nan 8.370 nan 0.000 0.499 123 V N 1.610 121.655 119.914 0.217 0.000 3.249 123 V HA 0.123 4.242 4.120 -0.000 0.000 0.338 123 V C 1.588 177.778 176.094 0.159 0.000 1.363 123 V CA -0.232 62.161 62.300 0.155 0.000 1.205 123 V CB -0.387 31.507 31.823 0.119 0.000 1.164 123 V HN 0.349 nan 8.190 nan 0.000 0.458 124 T N 0.578 115.266 114.554 0.223 0.000 2.803 124 T HA -0.093 4.256 4.350 -0.000 0.000 0.269 124 T C 0.978 175.743 174.700 0.110 0.000 1.052 124 T CA 1.483 63.718 62.100 0.225 0.000 1.136 124 T CB -0.308 68.707 68.868 0.245 0.000 0.864 124 T HN 0.796 nan 8.240 nan 0.000 0.467 125 S N 0.000 115.749 115.700 0.081 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.227 58.200 0.046 0.000 1.107 125 S CB 0.000 63.213 63.200 0.022 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517