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 3gpv_1_A DATA FIRST_RESID 21 DATA SEQUENCE YYTIGQVAKX QHLTISQIRY YDKQGLFPFL QRNEKGDRIF NEEALKYLEX DATA SEQUENCE ILCLKNTGXP IQKIKQFIDW SXEGDSTILH RLKLXKQQEA NVLQLIQDTE DATA SEQUENCE KNLKKIQQKI AKY 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.760 175.900 -0.234 0.000 1.272 21 Y CA 0.000 58.003 58.100 -0.162 0.000 1.940 21 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 22 Y N 1.246 121.672 120.300 0.211 0.000 2.299 22 Y HA 0.460 5.010 4.550 -0.001 0.000 0.326 22 Y C 1.145 177.176 175.900 0.217 0.000 1.164 22 Y CA -0.525 57.668 58.100 0.155 0.000 1.234 22 Y CB 1.123 39.620 38.460 0.061 0.000 1.219 22 Y HN 0.546 nan 8.280 nan 0.000 0.497 23 T N -1.137 113.586 114.554 0.282 0.000 2.849 23 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 23 T C 1.190 176.001 174.700 0.186 0.000 1.004 23 T CA -0.595 61.643 62.100 0.231 0.000 1.021 23 T CB 0.680 69.638 68.868 0.149 0.000 1.013 23 T HN 0.666 nan 8.240 nan 0.000 0.527 24 I N 1.201 121.893 120.570 0.205 0.000 2.264 24 I HA -0.063 4.106 4.170 -0.000 0.000 0.248 24 I C 2.730 178.883 176.117 0.060 0.000 1.111 24 I CA 1.635 63.023 61.300 0.147 0.000 1.382 24 I CB -0.752 37.372 38.000 0.207 0.000 1.060 24 I HN 0.969 nan 8.210 nan 0.000 0.418 25 G N -0.158 108.687 108.800 0.075 0.000 2.408 25 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 25 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 25 G C 1.553 176.476 174.900 0.038 0.000 1.150 25 G CA 0.313 45.445 45.100 0.053 0.000 0.776 25 G HN 0.409 nan 8.290 nan 0.000 0.542 26 Q N -0.245 119.586 119.800 0.052 0.000 2.083 26 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 26 Q C 2.794 178.768 176.000 -0.043 0.000 0.969 26 Q CA 0.933 56.763 55.803 0.045 0.000 0.838 26 Q CB -0.178 28.647 28.738 0.145 0.000 0.900 26 Q HN 0.344 nan 8.270 nan 0.000 0.436 27 V N 1.221 121.066 119.914 -0.115 0.000 2.343 27 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 27 V C 2.277 178.286 176.094 -0.142 0.000 1.051 27 V CA 1.874 64.019 62.300 -0.258 0.000 1.036 27 V CB -0.884 30.584 31.823 -0.591 0.000 0.654 27 V HN 0.407 nan 8.190 nan 0.000 0.451 28 A N -0.774 122.008 122.820 -0.063 0.000 1.933 28 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 28 A C 1.609 179.210 177.584 0.029 0.000 1.175 28 A CA 1.162 53.202 52.037 0.005 0.000 0.628 28 A CB -0.262 18.754 19.000 0.027 0.000 0.814 28 A HN 0.478 nan 8.150 nan 0.000 0.444 32 H N 0.305 119.376 119.070 0.002 0.000 2.791 32 H HA -0.177 4.379 4.556 -0.000 0.000 0.302 32 H C -0.319 175.024 175.328 0.025 0.000 1.198 32 H CA 0.625 56.679 56.048 0.010 0.000 1.145 32 H CB -1.210 28.559 29.762 0.011 0.000 1.385 32 H HN 0.141 nan 8.280 nan 0.000 0.409 33 L N 0.161 121.468 121.223 0.140 0.000 2.301 33 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 33 L C 1.005 177.913 176.870 0.063 0.000 1.016 33 L CA -0.707 54.195 54.840 0.104 0.000 0.821 33 L CB 1.951 44.090 42.059 0.132 0.000 1.346 33 L HN 0.166 nan 8.230 nan 0.000 0.429 34 T N -2.690 111.887 114.554 0.038 0.000 2.918 34 T HA 0.339 4.688 4.350 -0.000 0.000 0.283 34 T C 1.044 175.756 174.700 0.020 0.000 1.001 34 T CA -0.589 61.523 62.100 0.019 0.000 1.041 34 T CB 1.294 70.162 68.868 0.001 0.000 1.028 34 T HN 0.319 nan 8.240 nan 0.000 0.511 35 I N 1.361 121.946 120.570 0.024 0.000 2.264 35 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 35 I C 2.830 178.964 176.117 0.029 0.000 1.111 35 I CA 1.416 62.739 61.300 0.038 0.000 1.382 35 I CB -0.841 37.183 38.000 0.040 0.000 1.060 35 I HN 0.748 nan 8.210 nan 0.000 0.418 36 S N -0.174 115.530 115.700 0.005 0.000 2.370 36 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 36 S C 1.950 176.522 174.600 -0.047 0.000 1.033 36 S CA 1.288 59.482 58.200 -0.010 0.000 1.011 36 S CB -0.355 62.828 63.200 -0.028 0.000 0.852 36 S HN 0.530 nan 8.310 nan 0.000 0.457 37 Q N 0.277 120.016 119.800 -0.101 0.000 2.050 37 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 37 Q C 2.127 177.847 176.000 -0.466 0.000 0.980 37 Q CA 1.093 56.723 55.803 -0.290 0.000 0.840 37 Q CB -0.285 28.328 28.738 -0.209 0.000 0.898 37 Q HN 0.426 nan 8.270 nan 0.000 0.424 38 I N 0.701 121.207 120.570 -0.108 0.000 2.226 38 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 38 I C 2.173 178.421 176.117 0.218 0.000 1.100 38 I CA 1.518 62.920 61.300 0.171 0.000 1.374 38 I CB -0.953 37.193 38.000 0.244 0.000 1.057 38 I HN 0.219 nan 8.210 nan 0.000 0.413 39 R N -0.552 120.019 120.500 0.119 0.000 2.120 39 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 39 R C 2.341 178.677 176.300 0.061 0.000 1.123 39 R CA 1.230 57.401 56.100 0.119 0.000 0.975 39 R CB -0.437 29.916 30.300 0.090 0.000 0.866 39 R HN 0.317 nan 8.270 nan 0.000 0.446 40 Y N 0.167 120.386 120.300 -0.135 0.000 2.200 40 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 40 Y C 1.614 177.462 175.900 -0.086 0.000 1.137 40 Y CA 1.239 59.251 58.100 -0.147 0.000 1.163 40 Y CB -0.246 38.078 38.460 -0.227 0.000 0.988 40 Y HN -0.021 nan 8.280 nan 0.000 0.518 41 Y N 0.061 120.258 120.300 -0.171 0.000 2.224 41 Y HA -0.175 4.374 4.550 -0.000 0.000 0.289 41 Y C 2.474 177.950 175.900 -0.707 0.000 1.146 41 Y CA 1.215 59.046 58.100 -0.447 0.000 1.182 41 Y CB -1.229 37.041 38.460 -0.317 0.000 0.983 41 Y HN 0.199 nan 8.280 nan 0.000 0.524 42 D N 0.366 120.586 120.400 -0.300 0.000 2.097 42 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 42 D C 2.161 178.321 176.300 -0.233 0.000 0.989 42 D CA 1.420 55.284 54.000 -0.227 0.000 0.827 42 D CB -0.135 40.755 40.800 0.151 0.000 0.966 42 D HN 0.248 nan 8.370 nan 0.000 0.456 43 K N -0.120 120.160 120.400 -0.201 0.000 2.103 43 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 43 K C 2.047 178.480 176.600 -0.279 0.000 1.048 43 K CA 1.182 57.349 56.287 -0.200 0.000 0.930 43 K CB -0.014 32.387 32.500 -0.165 0.000 0.716 43 K HN 0.254 nan 8.250 nan 0.000 0.444 44 Q N -1.058 118.496 119.800 -0.410 0.000 2.488 44 Q HA -0.002 4.337 4.340 -0.000 0.000 0.211 44 Q C 0.729 176.565 176.000 -0.273 0.000 0.967 44 Q CA 0.657 56.244 55.803 -0.359 0.000 0.926 44 Q CB 0.362 28.858 28.738 -0.404 0.000 0.992 44 Q HN 0.632 nan 8.270 nan 0.000 0.506 45 G N 0.502 109.130 108.800 -0.287 0.000 2.132 45 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 45 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 45 G C 0.499 175.230 174.900 -0.282 0.000 0.989 45 G CA 0.056 45.010 45.100 -0.244 0.000 0.676 45 G HN 0.352 nan 8.290 nan 0.000 0.522 46 L N -0.978 119.986 121.223 -0.430 0.000 2.418 46 L HA 0.297 4.637 4.340 -0.000 0.000 0.218 46 L C 0.845 177.526 176.870 -0.314 0.000 1.125 46 L CA 0.491 55.086 54.840 -0.408 0.000 0.835 46 L CB -0.039 41.689 42.059 -0.553 0.000 0.953 46 L HN 0.222 nan 8.230 nan 0.000 0.454 47 F N -0.171 119.557 119.950 -0.370 0.000 2.664 47 F HA 0.321 4.848 4.527 0.000 0.000 0.322 47 F C -1.428 173.812 175.800 -0.932 0.000 1.324 47 F CA -3.173 54.262 58.000 -0.942 0.000 1.154 47 F CB -0.538 38.041 39.000 -0.702 0.000 1.236 47 F HN -0.082 nan 8.300 nan 0.000 0.532 48 P HA -0.126 nan 4.420 nan 0.000 0.234 48 P C 1.064 178.219 177.300 -0.243 0.000 1.167 48 P CA 0.963 63.891 63.100 -0.287 0.000 0.763 48 P CB -0.259 31.349 31.700 -0.154 0.000 0.835 49 F N -2.432 117.484 119.950 -0.057 0.000 2.765 49 F HA 0.313 4.840 4.527 0.000 0.000 0.302 49 F C 0.649 176.406 175.800 -0.072 0.000 1.111 49 F CA -1.194 56.772 58.000 -0.055 0.000 1.359 49 F CB -1.307 37.661 39.000 -0.054 0.000 1.097 49 F HN -0.326 nan 8.300 nan 0.000 0.577 50 L N 2.311 123.366 121.223 -0.279 0.000 2.467 50 L HA 0.218 4.558 4.340 -0.000 0.000 0.270 50 L C 0.304 177.127 176.870 -0.078 0.000 1.205 50 L CA -0.094 54.609 54.840 -0.229 0.000 0.828 50 L CB 0.586 42.427 42.059 -0.363 0.000 1.101 50 L HN 0.501 nan 8.230 nan 0.000 0.479 51 Q N 2.162 121.939 119.800 -0.038 0.000 2.633 51 Q HA 0.730 5.069 4.340 -0.000 0.000 0.292 51 Q C -1.074 174.898 176.000 -0.046 0.000 1.089 51 Q CA -1.147 54.642 55.803 -0.024 0.000 0.811 51 Q CB 1.954 30.696 28.738 0.008 0.000 1.472 51 Q HN 0.412 nan 8.270 nan 0.000 0.464 52 R N 0.791 121.251 120.500 -0.067 0.000 2.637 52 R HA 0.355 4.695 4.340 -0.000 0.000 0.291 52 R C -0.520 175.706 176.300 -0.124 0.000 0.963 52 R CA -0.707 55.352 56.100 -0.068 0.000 0.901 52 R CB 1.120 31.390 30.300 -0.051 0.000 1.160 52 R HN 0.771 nan 8.270 nan 0.000 0.457 53 N N 0.765 119.399 118.700 -0.111 0.000 2.431 53 N HA 0.009 4.749 4.740 -0.000 0.000 0.289 53 N C 0.485 175.932 175.510 -0.104 0.000 1.277 53 N CA -0.420 52.535 53.050 -0.159 0.000 0.972 53 N CB 0.339 38.759 38.487 -0.112 0.000 1.143 53 N HN 0.385 nan 8.380 nan 0.000 0.578 54 E N -0.108 120.036 120.200 -0.094 0.000 2.209 54 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 54 E C 0.730 177.306 176.600 -0.039 0.000 0.993 54 E CA 1.188 57.551 56.400 -0.061 0.000 0.819 54 E CB -0.244 29.426 29.700 -0.050 0.000 0.745 54 E HN 0.619 nan 8.360 nan 0.000 0.477 55 K N -0.544 119.837 120.400 -0.031 0.000 2.444 55 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 55 K C 1.051 177.643 176.600 -0.013 0.000 1.024 55 K CA 0.481 56.759 56.287 -0.016 0.000 1.077 55 K CB 0.468 32.965 32.500 -0.005 0.000 0.833 55 K HN 0.208 nan 8.250 nan 0.000 0.517 56 G N 2.269 111.056 108.800 -0.023 0.000 2.179 56 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 56 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 56 G C -0.228 174.668 174.900 -0.007 0.000 0.977 56 G CA 0.251 45.340 45.100 -0.018 0.000 0.641 56 G HN 0.426 nan 8.290 nan 0.000 0.533 57 D N 0.803 121.204 120.400 0.002 0.000 2.382 57 D HA 0.354 4.993 4.640 -0.000 0.000 0.245 57 D C 1.063 177.380 176.300 0.029 0.000 1.120 57 D CA -0.375 53.641 54.000 0.025 0.000 0.890 57 D CB 0.377 41.200 40.800 0.039 0.000 1.201 57 D HN 0.354 nan 8.370 nan 0.000 0.433 58 R N 4.400 124.928 120.500 0.047 0.000 2.242 58 R HA 0.304 4.644 4.340 -0.000 0.000 0.334 58 R C 0.092 176.446 176.300 0.089 0.000 1.071 58 R CA -0.233 55.887 56.100 0.033 0.000 0.922 58 R CB -0.335 29.982 30.300 0.029 0.000 1.023 58 R HN 0.477 nan 8.270 nan 0.000 0.458 59 I N -1.170 119.445 120.570 0.075 0.000 2.910 59 I HA 0.583 4.753 4.170 -0.000 0.000 0.310 59 I C -0.793 175.440 176.117 0.193 0.000 1.043 59 I CA -1.314 60.120 61.300 0.222 0.000 1.053 59 I CB 1.603 39.741 38.000 0.230 0.000 1.242 59 I HN 0.199 nan 8.210 nan 0.000 0.452 60 F N 3.092 123.178 119.950 0.225 0.000 2.426 60 F HA 0.364 4.891 4.527 -0.001 0.000 0.348 60 F C 0.366 176.315 175.800 0.248 0.000 1.124 60 F CA -0.742 57.400 58.000 0.237 0.000 1.008 60 F CB 1.329 40.433 39.000 0.173 0.000 1.139 60 F HN 0.611 nan 8.300 nan 0.000 0.452 61 N N 1.673 120.565 118.700 0.319 0.000 2.448 61 N HA 0.134 4.874 4.740 -0.000 0.000 0.274 61 N C 0.772 176.343 175.510 0.101 0.000 1.239 61 N CA -0.511 52.568 53.050 0.048 0.000 0.982 61 N CB 0.453 38.912 38.487 -0.046 0.000 1.199 61 N HN 0.423 nan 8.380 nan 0.000 0.576 62 E N 0.110 120.310 120.200 0.000 0.000 2.086 62 E HA -0.296 4.053 4.350 -0.000 0.000 0.200 62 E C 1.284 177.869 176.600 -0.025 0.000 1.012 62 E CA 1.591 57.997 56.400 0.011 0.000 0.812 62 E CB -0.310 29.371 29.700 -0.031 0.000 0.743 62 E HN 0.865 nan 8.360 nan 0.000 0.453 63 E N 0.605 120.773 120.200 -0.053 0.000 2.077 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 63 E C 2.042 178.540 176.600 -0.171 0.000 0.989 63 E CA 1.069 57.376 56.400 -0.155 0.000 0.800 63 E CB -0.058 29.568 29.700 -0.123 0.000 0.746 63 E HN 0.197 nan 8.360 nan 0.000 0.452 64 A N 1.155 123.986 122.820 0.019 0.000 1.908 64 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 64 A C 2.217 179.943 177.584 0.238 0.000 1.181 64 A CA 1.352 53.455 52.037 0.111 0.000 0.627 64 A CB -0.710 18.501 19.000 0.351 0.000 0.818 64 A HN 0.338 nan 8.150 nan 0.000 0.445 65 L N -0.845 120.507 121.223 0.215 0.000 2.083 65 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 65 L C 2.560 179.444 176.870 0.024 0.000 1.083 65 L CA 1.683 56.592 54.840 0.114 0.000 0.752 65 L CB -0.488 41.569 42.059 -0.003 0.000 0.899 65 L HN 0.382 nan 8.230 nan 0.000 0.433 66 K N -0.786 119.576 120.400 -0.063 0.000 2.057 66 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 66 K C 2.131 178.694 176.600 -0.062 0.000 1.049 66 K CA 1.369 57.588 56.287 -0.113 0.000 0.931 66 K CB -0.248 32.120 32.500 -0.220 0.000 0.714 66 K HN 0.136 nan 8.250 nan 0.000 0.440 67 Y N 1.017 121.243 120.300 -0.122 0.000 2.224 67 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 67 Y C 2.140 178.103 175.900 0.106 0.000 1.146 67 Y CA 0.599 58.623 58.100 -0.127 0.000 1.182 67 Y CB -0.480 37.553 38.460 -0.710 0.000 0.983 67 Y HN 0.009 nan 8.280 nan 0.000 0.524 68 L N 0.598 122.005 121.223 0.308 0.000 2.046 68 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 68 L C 1.394 178.383 176.870 0.197 0.000 1.077 68 L CA 1.418 56.449 54.840 0.317 0.000 0.747 68 L CB -0.837 41.338 42.059 0.194 0.000 0.896 68 L HN 0.237 nan 8.230 nan 0.000 0.432 72 L N 0.977 122.234 121.223 0.057 0.000 2.093 72 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 72 L C 2.750 179.618 176.870 -0.002 0.000 1.085 72 L CA 1.801 56.645 54.840 0.005 0.000 0.755 72 L CB -0.428 41.658 42.059 0.045 0.000 0.904 72 L HN 0.611 nan 8.230 nan 0.000 0.435 73 C N 0.591 119.895 119.300 0.006 0.000 2.413 73 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 73 C C 2.757 177.728 174.990 -0.032 0.000 1.228 73 C CA 0.885 59.895 59.018 -0.013 0.000 1.731 73 C CB -0.783 26.948 27.740 -0.016 0.000 2.042 73 C HN 0.427 nan 8.230 nan 0.000 0.468 74 L N 0.691 121.886 121.223 -0.047 0.000 2.093 74 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 74 L C 2.770 179.610 176.870 -0.049 0.000 1.085 74 L CA 2.002 56.801 54.840 -0.069 0.000 0.755 74 L CB -0.790 41.205 42.059 -0.106 0.000 0.904 74 L HN 0.431 nan 8.230 nan 0.000 0.435 75 K N 0.834 121.204 120.400 -0.049 0.000 2.057 75 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 75 K C 1.578 178.165 176.600 -0.023 0.000 1.049 75 K CA 1.707 57.963 56.287 -0.052 0.000 0.931 75 K CB -0.070 32.366 32.500 -0.107 0.000 0.714 75 K HN 0.397 nan 8.250 nan 0.000 0.440 76 N N -0.328 118.363 118.700 -0.015 0.000 2.571 76 N HA -0.068 4.672 4.740 -0.000 0.000 0.189 76 N C 0.151 175.659 175.510 -0.003 0.000 1.154 76 N CA 1.053 54.104 53.050 0.002 0.000 0.907 76 N CB 0.265 38.758 38.487 0.009 0.000 0.977 76 N HN 0.296 nan 8.380 nan 0.000 0.449 77 T N -2.406 112.140 114.554 -0.014 0.000 3.228 77 T HA 0.477 4.827 4.350 -0.000 0.000 0.278 77 T C 0.748 175.439 174.700 -0.015 0.000 1.014 77 T CA -0.250 61.841 62.100 -0.015 0.000 0.904 77 T CB 0.570 69.424 68.868 -0.024 0.000 1.110 77 T HN 0.217 nan 8.240 nan 0.000 0.541 81 I N 0.117 120.666 120.570 -0.034 0.000 2.113 81 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 81 I C 2.045 178.122 176.117 -0.066 0.000 1.064 81 I CA 1.345 62.612 61.300 -0.055 0.000 1.320 81 I CB -0.188 37.779 38.000 -0.054 0.000 1.028 81 I HN 0.479 nan 8.210 nan 0.000 0.406 82 Q N 0.637 120.400 119.800 -0.062 0.000 2.152 82 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 82 Q C 2.196 178.138 176.000 -0.095 0.000 0.985 82 Q CA 1.704 57.461 55.803 -0.078 0.000 0.863 82 Q CB -0.476 28.223 28.738 -0.064 0.000 0.904 82 Q HN 0.551 nan 8.270 nan 0.000 0.422 83 K N 0.450 120.805 120.400 -0.075 0.000 2.103 83 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 83 K C 2.170 178.734 176.600 -0.060 0.000 1.052 83 K CA 0.567 56.805 56.287 -0.081 0.000 0.945 83 K CB -0.004 32.470 32.500 -0.044 0.000 0.722 83 K HN 0.117 nan 8.250 nan 0.000 0.443 84 I N 1.104 121.656 120.570 -0.029 0.000 2.179 84 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 84 I C 2.075 178.223 176.117 0.051 0.000 1.088 84 I CA 1.355 62.680 61.300 0.042 0.000 1.357 84 I CB -0.204 37.803 38.000 0.013 0.000 1.051 84 I HN 0.094 nan 8.210 nan 0.000 0.409 85 K N 0.483 120.854 120.400 -0.047 0.000 2.103 85 K HA -0.281 4.039 4.320 -0.000 0.000 0.207 85 K C 2.167 178.664 176.600 -0.171 0.000 1.048 85 K CA 1.613 57.844 56.287 -0.093 0.000 0.930 85 K CB -0.276 32.151 32.500 -0.122 0.000 0.716 85 K HN 0.384 nan 8.250 nan 0.000 0.444 86 Q N 0.407 120.054 119.800 -0.255 0.000 2.084 86 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 86 Q C 1.997 177.589 176.000 -0.680 0.000 0.978 86 Q CA 1.514 56.988 55.803 -0.549 0.000 0.844 86 Q CB -0.155 28.207 28.738 -0.626 0.000 0.898 86 Q HN 0.324 nan 8.270 nan 0.000 0.426 87 F N 0.856 120.553 119.950 -0.420 0.000 2.134 87 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 87 F C 1.712 177.511 175.800 -0.001 0.000 1.097 87 F CA 1.377 59.315 58.000 -0.104 0.000 1.264 87 F CB -0.207 38.810 39.000 0.028 0.000 1.001 87 F HN 0.075 nan 8.300 nan 0.000 0.479 88 I N 0.314 120.764 120.570 -0.201 0.000 2.226 88 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 88 I C 2.106 178.067 176.117 -0.261 0.000 1.100 88 I CA 1.435 62.559 61.300 -0.294 0.000 1.374 88 I CB -0.649 37.309 38.000 -0.070 0.000 1.057 88 I HN 0.104 nan 8.210 nan 0.000 0.413 89 D N 0.272 120.547 120.400 -0.209 0.000 2.104 89 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 89 D C 1.996 178.293 176.300 -0.004 0.000 0.994 89 D CA 1.288 55.208 54.000 -0.134 0.000 0.830 89 D CB -0.271 40.419 40.800 -0.184 0.000 0.959 89 D HN 0.368 nan 8.370 nan 0.000 0.452 90 W N 1.836 123.079 121.300 -0.095 0.000 2.338 90 W HA -0.017 4.643 4.660 -0.000 0.000 0.304 90 W C 1.528 177.971 176.519 -0.127 0.000 1.212 90 W CA 0.142 57.447 57.345 -0.068 0.000 1.264 90 W CB -1.377 28.081 29.460 -0.004 0.000 1.142 90 W HN -0.189 nan 8.180 nan 0.000 0.512 94 G N 2.014 110.834 108.800 0.033 0.000 2.434 94 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.671 94 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.671 94 G C -0.293 174.598 174.900 -0.016 0.000 1.280 94 G CA -0.155 44.951 45.100 0.011 0.000 0.975 94 G HN 0.117 nan 8.290 nan 0.000 0.510 95 D N -0.501 119.884 120.400 -0.026 0.000 2.403 95 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 95 D C 1.827 178.072 176.300 -0.093 0.000 0.995 95 D CA 1.362 55.332 54.000 -0.049 0.000 0.928 95 D CB 0.075 40.853 40.800 -0.037 0.000 0.887 95 D HN 0.570 nan 8.370 nan 0.000 0.529 96 S N 0.268 115.909 115.700 -0.098 0.000 2.515 96 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 96 S C 1.646 176.073 174.600 -0.289 0.000 0.987 96 S CA 1.380 59.492 58.200 -0.147 0.000 0.936 96 S CB -0.400 62.742 63.200 -0.097 0.000 0.766 96 S HN 0.518 nan 8.310 nan 0.000 0.528 97 T N -1.734 112.646 114.554 -0.290 0.000 3.084 97 T HA 0.284 4.633 4.350 -0.000 0.000 0.270 97 T C 1.286 175.768 174.700 -0.364 0.000 1.008 97 T CA -0.058 61.728 62.100 -0.522 0.000 0.900 97 T CB -0.222 68.421 68.868 -0.375 0.000 1.084 97 T HN 0.219 nan 8.240 nan 0.000 0.538 98 I N 1.672 122.117 120.570 -0.209 0.000 2.236 98 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 98 I C 1.759 177.813 176.117 -0.103 0.000 1.102 98 I CA 1.347 62.585 61.300 -0.104 0.000 1.365 98 I CB -0.241 37.716 38.000 -0.071 0.000 1.051 98 I HN 0.249 nan 8.210 nan 0.000 0.420 99 L N -0.396 120.720 121.223 -0.178 0.000 2.109 99 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 99 L C 2.491 179.325 176.870 -0.060 0.000 1.086 99 L CA 1.890 56.666 54.840 -0.107 0.000 0.760 99 L CB -1.823 40.169 42.059 -0.111 0.000 0.910 99 L HN 0.456 nan 8.230 nan 0.000 0.437 100 H N -0.704 118.168 119.070 -0.330 0.000 2.353 100 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 100 H C 2.411 177.578 175.328 -0.267 0.000 1.090 100 H CA 0.951 56.666 56.048 -0.556 0.000 1.327 100 H CB 0.273 29.177 29.762 -1.430 0.000 1.383 100 H HN 0.259 nan 8.280 nan 0.000 0.508 101 R N 0.250 120.777 120.500 0.045 0.000 2.066 101 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 101 R C 2.342 178.787 176.300 0.241 0.000 1.131 101 R CA 0.893 57.196 56.100 0.338 0.000 0.955 101 R CB -0.319 30.203 30.300 0.371 0.000 0.851 101 R HN 0.149 nan 8.270 nan 0.000 0.432 102 L N 1.941 123.240 121.223 0.127 0.000 2.013 102 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 102 L C 2.257 179.174 176.870 0.078 0.000 1.073 102 L CA 1.908 56.801 54.840 0.087 0.000 0.753 102 L CB -0.503 41.582 42.059 0.043 0.000 0.890 102 L HN 0.028 nan 8.230 nan 0.000 0.432 103 K N -0.569 119.874 120.400 0.071 0.000 2.044 103 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 103 K C 1.330 177.984 176.600 0.089 0.000 1.049 103 K CA 1.074 57.400 56.287 0.064 0.000 0.927 103 K CB -0.323 32.208 32.500 0.051 0.000 0.713 103 K HN 0.360 nan 8.250 nan 0.000 0.443 107 Q N 1.677 121.490 119.800 0.021 0.000 2.119 107 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 107 Q C 1.935 177.938 176.000 0.004 0.000 0.972 107 Q CA 1.844 57.658 55.803 0.018 0.000 0.847 107 Q CB 0.205 28.962 28.738 0.032 0.000 0.903 107 Q HN 0.150 nan 8.270 nan 0.000 0.433 108 Q N 0.746 120.542 119.800 -0.007 0.000 2.172 108 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 108 Q C 1.628 177.616 176.000 -0.020 0.000 0.964 108 Q CA 1.758 57.547 55.803 -0.024 0.000 0.855 108 Q CB -0.004 28.701 28.738 -0.055 0.000 0.918 108 Q HN 0.526 nan 8.270 nan 0.000 0.444 109 E N -0.790 119.401 120.200 -0.015 0.000 2.051 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 109 E C 1.740 178.336 176.600 -0.007 0.000 0.991 109 E CA 1.093 57.486 56.400 -0.012 0.000 0.799 109 E CB -0.221 29.475 29.700 -0.007 0.000 0.748 109 E HN 0.415 nan 8.360 nan 0.000 0.449 110 A N 1.449 124.267 122.820 -0.003 0.000 1.908 110 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 110 A C 1.985 179.567 177.584 -0.002 0.000 1.181 110 A CA 1.775 53.811 52.037 -0.001 0.000 0.627 110 A CB -0.717 18.285 19.000 0.003 0.000 0.818 110 A HN 0.301 nan 8.150 nan 0.000 0.445 111 N N 0.020 118.717 118.700 -0.004 0.000 2.166 111 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 111 N C 1.667 177.173 175.510 -0.007 0.000 1.019 111 N CA 1.624 54.671 53.050 -0.005 0.000 0.856 111 N CB -0.459 38.024 38.487 -0.007 0.000 0.993 111 N HN 0.288 nan 8.380 nan 0.000 0.426 112 V N 1.421 121.329 119.914 -0.010 0.000 2.548 112 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 112 V C 2.359 178.449 176.094 -0.007 0.000 1.055 112 V CA 0.822 63.116 62.300 -0.010 0.000 1.065 112 V CB -0.386 31.429 31.823 -0.014 0.000 0.681 112 V HN 0.200 nan 8.190 nan 0.000 0.462 113 L N -0.258 120.961 121.223 -0.006 0.000 2.083 113 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 113 L C 2.641 179.509 176.870 -0.003 0.000 1.083 113 L CA 1.633 56.471 54.840 -0.004 0.000 0.752 113 L CB -0.480 41.577 42.059 -0.003 0.000 0.899 113 L HN 0.355 nan 8.230 nan 0.000 0.433 114 Q N 0.355 120.153 119.800 -0.003 0.000 2.119 114 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 114 Q C 2.165 178.164 176.000 -0.002 0.000 0.972 114 Q CA 1.588 57.390 55.803 -0.002 0.000 0.847 114 Q CB -0.281 28.457 28.738 -0.001 0.000 0.903 114 Q HN 0.434 nan 8.270 nan 0.000 0.433 115 L N -0.407 120.814 121.223 -0.002 0.000 2.012 115 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 115 L C 2.074 178.943 176.870 -0.001 0.000 1.073 115 L CA 0.889 55.728 54.840 -0.002 0.000 0.748 115 L CB -0.411 41.646 42.059 -0.003 0.000 0.891 115 L HN 0.350 nan 8.230 nan 0.000 0.431 116 I N -0.372 120.196 120.570 -0.002 0.000 2.163 116 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 116 I C 2.528 178.644 176.117 -0.002 0.000 1.085 116 I CA 1.549 62.847 61.300 -0.002 0.000 1.347 116 I CB -1.224 36.774 38.000 -0.003 0.000 1.044 116 I HN 0.493 nan 8.210 nan 0.000 0.408 117 Q N 0.614 120.412 119.800 -0.002 0.000 2.061 117 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 117 Q C 1.746 177.745 176.000 -0.002 0.000 0.984 117 Q CA 2.050 57.852 55.803 -0.002 0.000 0.846 117 Q CB 0.064 28.801 28.738 -0.002 0.000 0.902 117 Q HN 0.455 nan 8.270 nan 0.000 0.421 118 D N -0.645 119.754 120.400 -0.002 0.000 2.144 118 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 118 D C 1.805 178.104 176.300 -0.001 0.000 0.978 118 D CA 1.540 55.539 54.000 -0.001 0.000 0.833 118 D CB -0.246 40.554 40.800 -0.001 0.000 0.961 118 D HN 0.281 nan 8.370 nan 0.000 0.470 119 T N 1.062 115.616 114.554 -0.000 0.000 2.867 119 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 119 T C 1.764 176.464 174.700 -0.001 0.000 1.057 119 T CA 0.859 62.959 62.100 0.000 0.000 1.136 119 T CB -0.060 68.809 68.868 0.001 0.000 0.874 119 T HN 0.287 nan 8.240 nan 0.000 0.466 120 E N 0.906 121.105 120.200 -0.002 0.000 2.106 120 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 120 E C 2.223 178.820 176.600 -0.004 0.000 0.984 120 E CA 0.900 57.298 56.400 -0.003 0.000 0.806 120 E CB -0.094 29.604 29.700 -0.003 0.000 0.750 120 E HN 0.193 nan 8.360 nan 0.000 0.458 121 K N 1.389 121.786 120.400 -0.004 0.000 2.057 121 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 121 K C 1.618 178.214 176.600 -0.007 0.000 1.049 121 K CA 1.391 57.674 56.287 -0.006 0.000 0.931 121 K CB -0.086 32.411 32.500 -0.005 0.000 0.714 121 K HN 0.003 nan 8.250 nan 0.000 0.440 122 N N 0.408 119.105 118.700 -0.005 0.000 2.216 122 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 122 N C 1.573 177.079 175.510 -0.006 0.000 1.017 122 N CA 1.041 54.088 53.050 -0.005 0.000 0.861 122 N CB -0.314 38.172 38.487 -0.002 0.000 0.986 122 N HN 0.169 nan 8.380 nan 0.000 0.428 123 L N 1.890 123.110 121.223 -0.005 0.000 2.046 123 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 123 L C 2.142 179.006 176.870 -0.010 0.000 1.077 123 L CA 1.767 56.604 54.840 -0.005 0.000 0.747 123 L CB -0.502 41.556 42.059 -0.003 0.000 0.896 123 L HN 0.002 nan 8.230 nan 0.000 0.432 124 K N -0.569 119.824 120.400 -0.012 0.000 2.057 124 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 124 K C 2.126 178.712 176.600 -0.025 0.000 1.049 124 K CA 1.607 57.884 56.287 -0.016 0.000 0.931 124 K CB -0.019 32.472 32.500 -0.014 0.000 0.714 124 K HN 0.335 nan 8.250 nan 0.000 0.440 125 K N 0.347 120.732 120.400 -0.024 0.000 2.026 125 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 125 K C 2.034 178.607 176.600 -0.045 0.000 1.048 125 K CA 1.239 57.506 56.287 -0.033 0.000 0.929 125 K CB -0.094 32.391 32.500 -0.025 0.000 0.713 125 K HN 0.121 nan 8.250 nan 0.000 0.439 126 I N 1.948 122.499 120.570 -0.031 0.000 2.179 126 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 126 I C 2.272 178.364 176.117 -0.042 0.000 1.088 126 I CA 1.675 62.958 61.300 -0.029 0.000 1.357 126 I CB -1.122 36.874 38.000 -0.007 0.000 1.051 126 I HN 0.293 nan 8.210 nan 0.000 0.409 127 Q N 0.071 119.852 119.800 -0.032 0.000 2.119 127 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 127 Q C 2.208 178.175 176.000 -0.054 0.000 0.972 127 Q CA 1.165 56.949 55.803 -0.031 0.000 0.847 127 Q CB -0.141 28.586 28.738 -0.019 0.000 0.903 127 Q HN 0.609 nan 8.270 nan 0.000 0.433 128 Q N 0.566 120.328 119.800 -0.064 0.000 2.079 128 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 128 Q C 1.987 177.901 176.000 -0.143 0.000 0.974 128 Q CA 1.080 56.835 55.803 -0.080 0.000 0.840 128 Q CB -0.065 28.632 28.738 -0.067 0.000 0.898 128 Q HN 0.035 nan 8.270 nan 0.000 0.430 129 K N 1.380 121.667 120.400 -0.188 0.000 2.097 129 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 129 K C 1.651 177.952 176.600 -0.498 0.000 1.049 129 K CA 1.155 57.214 56.287 -0.380 0.000 0.933 129 K CB -0.229 32.073 32.500 -0.330 0.000 0.717 129 K HN 0.163 nan 8.250 nan 0.000 0.442 130 I N 0.172 120.614 120.570 -0.214 0.000 2.286 130 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 130 I C 2.224 178.318 176.117 -0.038 0.000 1.115 130 I CA 1.131 62.395 61.300 -0.059 0.000 1.392 130 I CB -0.365 37.640 38.000 0.008 0.000 1.065 130 I HN 0.240 nan 8.210 nan 0.000 0.418 131 A N 0.707 123.487 122.820 -0.067 0.000 1.877 131 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 131 A C 2.378 179.938 177.584 -0.039 0.000 1.186 131 A CA 1.844 53.859 52.037 -0.036 0.000 0.620 131 A CB -0.536 18.440 19.000 -0.039 0.000 0.822 131 A HN 0.320 nan 8.150 nan 0.000 0.443 132 K N -1.644 118.687 120.400 -0.115 0.000 2.074 132 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 132 K C 0.263 176.871 176.600 0.013 0.000 1.048 132 K CA 1.052 57.277 56.287 -0.103 0.000 0.926 132 K CB -0.330 32.040 32.500 -0.216 0.000 0.713 132 K HN 0.430 nan 8.250 nan 0.000 0.444 133 Y N 0.000 120.300 120.300 0.001 0.000 2.660 133 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 133 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 133 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 133 Y HN 0.000 nan 8.280 nan 0.000 0.758