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 3flh_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPLEH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.490 38.487 0.004 0.000 1.341 3 D N 1.354 121.760 120.400 0.010 0.000 2.104 3 D HA -0.135 4.428 4.640 -0.129 0.000 0.194 3 D C 1.592 177.901 176.300 0.016 0.000 0.994 3 D CA 1.187 55.195 54.000 0.013 0.000 0.830 3 D CB 0.513 41.320 40.800 0.013 0.000 0.959 3 D HN 0.326 nan 8.370 nan 0.000 0.452 4 K N 0.911 121.319 120.400 0.014 0.000 2.057 4 K HA -0.126 4.116 4.320 -0.129 0.000 0.207 4 K C 2.210 178.820 176.600 0.016 0.000 1.049 4 K CA 0.929 57.226 56.287 0.016 0.000 0.931 4 K CB 0.027 32.534 32.500 0.012 0.000 0.714 4 K HN 0.077 nan 8.250 nan 0.000 0.440 5 K N 0.713 121.119 120.400 0.010 0.000 2.026 5 K HA -0.107 4.136 4.320 -0.129 0.000 0.208 5 K C 2.137 178.746 176.600 0.015 0.000 1.048 5 K CA 1.337 57.628 56.287 0.006 0.000 0.929 5 K CB -0.185 32.315 32.500 -0.001 0.000 0.713 5 K HN 0.105 nan 8.250 nan 0.000 0.439 6 I N 0.952 121.533 120.570 0.019 0.000 2.226 6 I HA -0.272 3.821 4.170 -0.129 0.000 0.245 6 I C 2.530 178.671 176.117 0.039 0.000 1.100 6 I CA 1.185 62.501 61.300 0.027 0.000 1.374 6 I CB -0.222 37.792 38.000 0.023 0.000 1.057 6 I HN 0.200 nan 8.210 nan 0.000 0.413 7 E N 1.372 121.594 120.200 0.037 0.000 2.058 7 E HA -0.260 4.013 4.350 -0.129 0.000 0.194 7 E C 2.014 178.653 176.600 0.064 0.000 0.997 7 E CA 1.474 57.901 56.400 0.046 0.000 0.801 7 E CB -0.318 29.405 29.700 0.038 0.000 0.746 7 E HN 0.330 nan 8.360 nan 0.000 0.450 8 L N 0.076 121.335 121.223 0.060 0.000 2.027 8 L HA -0.063 4.200 4.340 -0.129 0.000 0.206 8 L C 2.195 179.139 176.870 0.122 0.000 1.074 8 L CA 1.614 56.504 54.840 0.083 0.000 0.745 8 L CB -0.553 41.534 42.059 0.048 0.000 0.898 8 L HN 0.275 nan 8.230 nan 0.000 0.433 9 L N -0.970 120.301 121.223 0.081 0.000 2.042 9 L HA -0.239 4.024 4.340 -0.129 0.000 0.210 9 L C 2.354 179.318 176.870 0.156 0.000 1.076 9 L CA 1.890 56.791 54.840 0.102 0.000 0.749 9 L CB -1.009 41.080 42.059 0.050 0.000 0.893 9 L HN 0.318 nan 8.230 nan 0.000 0.432 10 T N -1.539 113.085 114.554 0.116 0.000 2.737 10 T HA -0.162 4.111 4.350 -0.129 0.000 0.265 10 T C 1.892 176.672 174.700 0.135 0.000 1.038 10 T CA 1.860 64.027 62.100 0.111 0.000 1.144 10 T CB -0.242 68.673 68.868 0.078 0.000 0.866 10 T HN 0.335 nan 8.240 nan 0.000 0.434 11 T N 0.874 115.509 114.554 0.135 0.000 2.777 11 T HA -0.075 4.198 4.350 -0.129 0.000 0.266 11 T C 1.610 176.409 174.700 0.165 0.000 1.040 11 T CA 1.046 63.222 62.100 0.127 0.000 1.141 11 T CB -0.492 68.441 68.868 0.108 0.000 0.868 11 T HN 0.406 nan 8.240 nan 0.000 0.444 12 Y N 1.655 122.017 120.300 0.102 0.000 2.097 12 Y HA -0.113 4.356 4.550 -0.136 0.000 0.282 12 Y C 2.070 178.123 175.900 0.255 0.000 1.152 12 Y CA 1.297 59.490 58.100 0.156 0.000 1.136 12 Y CB -0.449 38.098 38.460 0.145 0.000 0.975 12 Y HN 0.105 nan 8.280 nan 0.000 0.498 13 L N -0.292 121.159 121.223 0.379 0.000 2.131 13 L HA -0.209 4.054 4.340 -0.129 0.000 0.210 13 L C 2.539 179.569 176.870 0.266 0.000 1.092 13 L CA 1.460 56.496 54.840 0.327 0.000 0.759 13 L CB -0.774 41.415 42.059 0.216 0.000 0.903 13 L HN 0.353 nan 8.230 nan 0.000 0.435 14 S N -0.335 115.472 115.700 0.179 0.000 2.547 14 S HA -0.086 4.307 4.470 -0.129 0.000 0.235 14 S C 1.745 176.429 174.600 0.140 0.000 0.980 14 S CA 0.621 58.911 58.200 0.150 0.000 0.941 14 S CB -0.472 62.798 63.200 0.116 0.000 0.763 14 S HN 0.428 nan 8.310 nan 0.000 0.532 15 L N -0.834 120.411 121.223 0.037 0.000 2.313 15 L HA 0.197 4.460 4.340 -0.129 0.000 0.214 15 L C 0.395 177.155 176.870 -0.184 0.000 1.119 15 L CA 0.386 55.117 54.840 -0.181 0.000 0.809 15 L CB -0.302 41.441 42.059 -0.526 0.000 0.933 15 L HN 0.318 nan 8.230 nan 0.000 0.449 16 Y N -0.796 119.546 120.300 0.070 0.000 2.488 16 Y HA 0.530 5.008 4.550 -0.120 0.000 0.325 16 Y C -0.002 175.917 175.900 0.031 0.000 1.204 16 Y CA -0.927 57.216 58.100 0.073 0.000 1.229 16 Y CB 1.615 40.095 38.460 0.033 0.000 1.274 16 Y HN -0.257 nan 8.280 nan 0.000 0.493 17 I N 1.054 121.720 120.570 0.161 0.000 2.545 17 I HA 0.244 4.337 4.170 -0.129 0.000 0.292 17 I C -0.946 175.178 176.117 0.012 0.000 1.040 17 I CA -0.823 60.437 61.300 -0.067 0.000 1.068 17 I CB 1.402 39.232 38.000 -0.283 0.000 1.251 17 I HN 0.626 nan 8.210 nan 0.000 0.424 18 D N 5.215 125.595 120.400 -0.032 0.000 2.389 18 D HA -0.028 4.535 4.640 -0.129 0.000 0.247 18 D C 0.928 177.228 176.300 -0.000 0.000 1.128 18 D CA 0.236 54.224 54.000 -0.021 0.000 0.884 18 D CB 1.023 41.782 40.800 -0.068 0.000 1.194 18 D HN 0.736 nan 8.370 nan 0.000 0.441 19 H N 2.289 121.437 119.070 0.130 0.000 2.456 19 H HA -0.168 4.355 4.556 -0.055 0.000 0.296 19 H C 1.677 177.104 175.328 0.166 0.000 1.079 19 H CA 2.165 58.349 56.048 0.227 0.000 1.322 19 H CB -0.386 29.542 29.762 0.277 0.000 1.388 19 H HN 0.581 nan 8.280 nan 0.000 0.538 20 H N 0.726 119.504 119.070 -0.486 0.000 2.353 20 H HA -0.086 4.417 4.556 -0.090 0.000 0.300 20 H C 1.741 177.045 175.328 -0.041 0.000 1.090 20 H CA 2.423 58.323 56.048 -0.247 0.000 1.327 20 H CB -0.352 29.225 29.762 -0.309 0.000 1.383 20 H HN 0.453 nan 8.280 nan 0.000 0.508 21 T N -0.289 114.202 114.554 -0.104 0.000 2.746 21 T HA -0.121 4.152 4.350 -0.129 0.000 0.267 21 T C 2.274 176.992 174.700 0.030 0.000 1.039 21 T CA 1.380 63.439 62.100 -0.068 0.000 1.142 21 T CB -0.529 68.312 68.868 -0.045 0.000 0.866 21 T HN 0.145 nan 8.240 nan 0.000 0.444 22 V N 1.566 121.495 119.914 0.024 0.000 2.295 22 V HA -0.095 3.948 4.120 -0.129 0.000 0.246 22 V C 2.450 178.683 176.094 0.231 0.000 1.049 22 V CA 1.279 63.655 62.300 0.126 0.000 1.024 22 V CB -0.705 31.193 31.823 0.125 0.000 0.648 22 V HN 0.408 nan 8.190 nan 0.000 0.447 23 L N 0.036 121.396 121.223 0.228 0.000 2.042 23 L HA -0.232 4.031 4.340 -0.129 0.000 0.210 23 L C 2.564 179.455 176.870 0.036 0.000 1.076 23 L CA 2.008 56.940 54.840 0.154 0.000 0.749 23 L CB -0.514 41.564 42.059 0.031 0.000 0.893 23 L HN 0.400 nan 8.230 nan 0.000 0.432 24 A N -0.868 121.905 122.820 -0.079 0.000 1.969 24 A HA -0.204 4.039 4.320 -0.129 0.000 0.218 24 A C 1.145 178.728 177.584 -0.001 0.000 1.169 24 A CA 1.071 53.054 52.037 -0.090 0.000 0.635 24 A CB -0.528 18.353 19.000 -0.198 0.000 0.810 24 A HN 0.550 nan 8.150 nan 0.000 0.445 28 N N 1.068 119.770 118.700 0.003 0.000 2.220 28 N HA 0.324 4.987 4.740 -0.129 0.000 0.195 28 N C 0.109 175.613 175.510 -0.009 0.000 1.123 28 N CA 0.901 53.947 53.050 -0.006 0.000 0.874 28 N CB 1.416 39.895 38.487 -0.014 0.000 0.995 28 N HN 0.506 nan 8.380 nan 0.000 0.498 29 A N 0.742 123.560 122.820 -0.003 0.000 2.745 29 A HA -0.204 4.039 4.320 -0.129 0.000 0.296 29 A C 1.386 178.954 177.584 -0.026 0.000 1.500 29 A CA 1.371 53.404 52.037 -0.008 0.000 0.766 29 A CB -2.475 16.522 19.000 -0.005 0.000 1.030 29 A HN 0.410 nan 8.150 nan 0.000 0.489 30 T N -2.483 112.046 114.554 -0.041 0.000 3.148 30 T HA 0.382 4.655 4.350 -0.129 0.000 0.253 30 T C 2.109 176.748 174.700 -0.101 0.000 1.134 30 T CA 0.932 62.990 62.100 -0.069 0.000 1.051 30 T CB -0.155 68.663 68.868 -0.083 0.000 0.959 30 T HN 2.367 nan 8.240 nan 0.000 0.525 31 G N 2.033 110.779 108.800 -0.090 0.000 2.321 31 G HA2 -0.344 3.539 3.960 -0.129 0.000 0.287 31 G HA3 -0.344 3.539 3.960 -0.129 0.000 0.287 31 G C 0.720 175.505 174.900 -0.193 0.000 1.018 31 G CA 0.813 45.849 45.100 -0.105 0.000 0.855 31 G HN 0.574 nan 8.290 nan 0.000 0.507 32 K N -1.631 118.572 120.400 -0.328 0.000 2.116 32 K HA 0.142 4.384 4.320 -0.129 0.000 0.203 32 K C 0.346 176.500 176.600 -0.744 0.000 1.052 32 K CA 0.997 56.891 56.287 -0.655 0.000 0.952 32 K CB 0.212 32.052 32.500 -1.100 0.000 0.729 32 K HN 0.545 nan 8.250 nan 0.000 0.446 33 Y N -0.731 119.538 120.300 -0.051 0.000 2.536 33 Y HA 0.388 4.864 4.550 -0.123 0.000 0.347 33 Y C -0.460 175.389 175.900 -0.085 0.000 1.000 33 Y CA -1.474 56.584 58.100 -0.069 0.000 1.051 33 Y CB 1.491 39.941 38.460 -0.017 0.000 1.259 33 Y HN -0.413 nan 8.280 nan 0.000 0.468 34 V N 3.327 123.252 119.914 0.017 0.000 2.357 34 V HA 0.363 4.406 4.120 -0.129 0.000 0.284 34 V C -0.514 175.651 176.094 0.118 0.000 1.018 34 V CA -0.918 61.392 62.300 0.016 0.000 0.841 34 V CB 1.344 33.117 31.823 -0.083 0.000 0.991 34 V HN 0.583 nan 8.190 nan 0.000 0.437 35 V N 7.207 127.187 119.914 0.110 0.000 2.432 35 V HA 0.374 4.416 4.120 -0.129 0.000 0.271 35 V C 0.007 176.165 176.094 0.106 0.000 1.046 35 V CA -0.229 62.136 62.300 0.110 0.000 0.945 35 V CB 1.148 33.002 31.823 0.051 0.000 0.992 35 V HN 0.606 nan 8.190 nan 0.000 0.471 36 L N 4.390 125.659 121.223 0.076 0.000 2.313 36 L HA 0.530 4.793 4.340 -0.129 0.000 0.283 36 L C -0.110 176.573 176.870 -0.312 0.000 1.013 36 L CA -0.505 54.300 54.840 -0.058 0.000 0.816 36 L CB 1.681 43.704 42.059 -0.060 0.000 1.236 36 L HN 0.504 nan 8.230 nan 0.000 0.419 37 D N 2.946 123.078 120.400 -0.447 0.000 2.380 37 D HA 0.147 4.710 4.640 -0.129 0.000 0.230 37 D C 0.532 176.502 176.300 -0.550 0.000 1.154 37 D CA -0.237 53.213 54.000 -0.917 0.000 0.859 37 D CB 1.939 42.395 40.800 -0.573 0.000 1.045 37 D HN 0.356 nan 8.370 nan 0.000 0.495 38 V N 2.181 121.776 119.914 -0.532 0.000 3.342 38 V HA 0.359 4.402 4.120 -0.129 0.000 0.322 38 V C 0.694 176.639 176.094 -0.249 0.000 1.370 38 V CA -0.506 61.607 62.300 -0.312 0.000 1.170 38 V CB -0.712 30.970 31.823 -0.235 0.000 1.101 38 V HN 0.211 nan 8.190 nan 0.000 0.442 39 R N 1.542 121.852 120.500 -0.317 0.000 2.590 39 R HA 0.276 4.539 4.340 -0.129 0.000 0.274 39 R C 0.810 177.038 176.300 -0.120 0.000 1.061 39 R CA 0.258 56.221 56.100 -0.229 0.000 1.081 39 R CB 0.197 30.231 30.300 -0.443 0.000 0.984 39 R HN 0.304 nan 8.270 nan 0.000 0.448 40 N N 1.061 119.751 118.700 -0.017 0.000 2.373 40 N HA 0.031 4.693 4.740 -0.129 0.000 0.181 40 N C -0.032 175.499 175.510 0.035 0.000 1.082 40 N CA 0.253 53.303 53.050 -0.000 0.000 0.885 40 N CB 0.256 38.753 38.487 0.017 0.000 0.977 40 N HN 0.615 nan 8.380 nan 0.000 0.462 41 A N 2.111 124.991 122.820 0.100 0.000 2.466 41 A HA 0.306 4.549 4.320 -0.129 0.000 0.238 41 A C -2.013 175.610 177.584 0.065 0.000 1.074 41 A CA -0.632 51.488 52.037 0.138 0.000 0.774 41 A CB -0.365 18.832 19.000 0.328 0.000 1.015 41 A HN 0.003 nan 8.150 nan 0.000 0.498 42 P HA 0.229 nan 4.420 nan 0.000 0.271 42 P C 0.856 178.173 177.300 0.029 0.000 1.233 42 P CA 0.528 63.648 63.100 0.033 0.000 0.789 42 P CB 0.595 32.315 31.700 0.034 0.000 0.951 43 A N 1.398 124.222 122.820 0.007 0.000 1.940 43 A HA -0.250 3.993 4.320 -0.129 0.000 0.219 43 A C 1.972 179.565 177.584 0.015 0.000 1.176 43 A CA 1.517 53.554 52.037 -0.000 0.000 0.631 43 A CB -1.151 17.847 19.000 -0.004 0.000 0.814 43 A HN 0.574 nan 8.150 nan 0.000 0.446 44 Q N -0.637 119.176 119.800 0.022 0.000 2.291 44 Q HA -0.080 4.182 4.340 -0.129 0.000 0.206 44 Q C 2.005 178.036 176.000 0.051 0.000 0.976 44 Q CA 1.462 57.281 55.803 0.026 0.000 0.875 44 Q CB -0.108 28.643 28.738 0.021 0.000 0.927 44 Q HN 0.576 nan 8.270 nan 0.000 0.450 45 V N 0.133 120.099 119.914 0.086 0.000 2.685 45 V HA -0.116 3.926 4.120 -0.129 0.000 0.244 45 V C 2.006 178.249 176.094 0.248 0.000 1.054 45 V CA 0.958 63.354 62.300 0.160 0.000 1.076 45 V CB -0.151 31.787 31.823 0.192 0.000 0.725 45 V HN 0.195 nan 8.190 nan 0.000 0.467 46 K N -0.166 120.319 120.400 0.142 0.000 2.026 46 K HA -0.211 4.032 4.320 -0.129 0.000 0.208 46 K C 1.580 178.202 176.600 0.037 0.000 1.048 46 K CA 1.471 57.761 56.287 0.005 0.000 0.929 46 K CB -0.084 32.333 32.500 -0.139 0.000 0.713 46 K HN 0.191 nan 8.250 nan 0.000 0.439 47 K N -0.568 119.847 120.400 0.025 0.000 10.400 47 K HA -0.198 4.045 4.320 -0.129 0.000 0.519 47 K C -0.452 176.132 176.600 -0.026 0.000 0.379 47 K CA 2.377 58.654 56.287 -0.016 0.000 1.949 47 K CB -1.323 31.185 32.500 0.012 0.000 0.742 47 K HN 0.540 nan 8.250 nan 0.000 1.161 48 D N 0.259 120.679 120.400 0.034 0.000 2.533 48 D HA 0.564 5.127 4.640 -0.129 0.000 0.247 48 D C -0.597 175.742 176.300 0.065 0.000 1.056 48 D CA -0.702 53.378 54.000 0.135 0.000 1.054 48 D CB 1.325 42.271 40.800 0.245 0.000 1.400 48 D HN 0.436 nan 8.370 nan 0.000 0.533 49 Q N -0.703 119.146 119.800 0.081 0.000 2.565 49 Q HA 0.455 4.717 4.340 -0.129 0.000 0.294 49 Q C -0.929 175.068 176.000 -0.005 0.000 1.005 49 Q CA -1.086 54.749 55.803 0.053 0.000 0.771 49 Q CB 1.229 30.002 28.738 0.058 0.000 1.486 49 Q HN 0.529 nan 8.270 nan 0.000 0.422 50 I N 1.736 122.223 120.570 -0.139 0.000 2.710 50 I HA -0.007 4.086 4.170 -0.129 0.000 0.286 50 I C 0.366 176.418 176.117 -0.108 0.000 1.181 50 I CA -0.173 60.912 61.300 -0.359 0.000 1.430 50 I CB 0.317 37.753 38.000 -0.940 0.000 1.367 50 I HN 0.613 nan 8.210 nan 0.000 0.577 51 K N 5.078 125.476 120.400 -0.003 0.000 2.466 51 K HA 0.093 4.335 4.320 -0.129 0.000 0.278 51 K C 0.838 177.454 176.600 0.026 0.000 1.048 51 K CA 1.131 57.444 56.287 0.045 0.000 1.088 51 K CB -0.140 32.424 32.500 0.107 0.000 0.884 51 K HN 0.810 nan 8.250 nan 0.000 0.478 52 G N 2.096 110.911 108.800 0.024 0.000 2.179 52 G HA2 -0.277 3.605 3.960 -0.129 0.000 0.260 52 G HA3 -0.277 3.605 3.960 -0.129 0.000 0.260 52 G C 0.289 175.204 174.900 0.026 0.000 0.977 52 G CA 0.140 45.257 45.100 0.027 0.000 0.641 52 G HN 0.973 nan 8.290 nan 0.000 0.533 53 A N -0.307 122.526 122.820 0.022 0.000 2.366 53 A HA 0.699 4.942 4.320 -0.129 0.000 0.249 53 A C 0.427 178.027 177.584 0.027 0.000 1.084 53 A CA 0.238 52.303 52.037 0.047 0.000 0.794 53 A CB 0.367 19.437 19.000 0.117 0.000 1.034 53 A HN 0.819 nan 8.150 nan 0.000 0.491 54 I N 1.158 121.737 120.570 0.015 0.000 2.404 54 I HA 0.472 4.565 4.170 -0.129 0.000 0.293 54 I C 0.823 176.903 176.117 -0.063 0.000 0.992 54 I CA -0.397 60.897 61.300 -0.010 0.000 1.149 54 I CB 1.700 39.706 38.000 0.010 0.000 1.315 54 I HN 0.783 nan 8.210 nan 0.000 0.446 58 A N 2.243 124.994 122.820 -0.115 0.000 1.948 58 A HA -0.254 3.989 4.320 -0.129 0.000 0.220 58 A C 1.720 179.253 177.584 -0.084 0.000 1.177 58 A CA 2.256 54.231 52.037 -0.103 0.000 0.636 58 A CB -0.501 18.450 19.000 -0.082 0.000 0.815 58 A HN 0.738 nan 8.150 nan 0.000 0.449 59 K N -1.377 118.983 120.400 -0.066 0.000 2.362 59 K HA -0.090 4.153 4.320 -0.129 0.000 0.200 59 K C 0.162 176.727 176.600 -0.059 0.000 1.046 59 K CA 1.547 57.803 56.287 -0.053 0.000 0.952 59 K CB -0.060 32.418 32.500 -0.037 0.000 0.753 59 K HN 0.332 nan 8.250 nan 0.000 0.466 60 D N 0.402 120.758 120.400 -0.074 0.000 2.441 60 D HA -0.001 4.562 4.640 -0.129 0.000 0.210 60 D C 1.583 177.824 176.300 -0.097 0.000 1.102 60 D CA -0.091 53.864 54.000 -0.075 0.000 0.840 60 D CB 0.207 40.965 40.800 -0.070 0.000 0.990 60 D HN 0.064 nan 8.370 nan 0.000 0.505 61 L N 2.144 123.294 121.223 -0.120 0.000 1.997 61 L HA -0.245 4.018 4.340 -0.129 0.000 0.216 61 L C 2.240 179.017 176.870 -0.155 0.000 1.074 61 L CA 2.146 56.889 54.840 -0.162 0.000 0.763 61 L CB -0.809 41.141 42.059 -0.183 0.000 0.890 61 L HN 0.015 nan 8.230 nan 0.000 0.434 62 A N -1.923 120.825 122.820 -0.119 0.000 1.892 62 A HA -0.282 3.960 4.320 -0.129 0.000 0.218 62 A C 2.286 179.821 177.584 -0.081 0.000 1.188 62 A CA 2.724 54.704 52.037 -0.096 0.000 0.631 62 A CB -1.343 17.616 19.000 -0.068 0.000 0.822 62 A HN 0.566 nan 8.150 nan 0.000 0.447 63 T N -0.502 114.008 114.554 -0.072 0.000 2.821 63 T HA -0.074 4.199 4.350 -0.129 0.000 0.267 63 T C 1.750 176.411 174.700 -0.064 0.000 1.046 63 T CA 1.483 63.548 62.100 -0.058 0.000 1.139 63 T CB -0.179 68.660 68.868 -0.049 0.000 0.871 63 T HN 0.547 nan 8.240 nan 0.000 0.454 64 R N 0.261 120.709 120.500 -0.087 0.000 2.334 64 R HA 0.389 4.651 4.340 -0.129 0.000 0.220 64 R C 2.021 178.247 176.300 -0.124 0.000 0.917 64 R CA -0.126 55.919 56.100 -0.092 0.000 1.073 64 R CB -0.268 29.973 30.300 -0.098 0.000 1.056 64 R HN 0.352 nan 8.270 nan 0.000 0.506 65 I N 0.834 121.317 120.570 -0.146 0.000 2.315 65 I HA -0.217 3.875 4.170 -0.129 0.000 0.251 65 I C 1.983 178.034 176.117 -0.109 0.000 1.125 65 I CA 1.472 62.647 61.300 -0.207 0.000 1.392 65 I CB -0.130 37.758 38.000 -0.186 0.000 1.065 65 I HN 0.275 nan 8.210 nan 0.000 0.424 66 G N -0.164 108.612 108.800 -0.040 0.000 2.498 66 G HA2 -0.231 3.652 3.960 -0.129 0.000 0.219 66 G HA3 -0.231 3.652 3.960 -0.129 0.000 0.219 66 G C 1.394 176.302 174.900 0.012 0.000 1.119 66 G CA 0.573 45.680 45.100 0.012 0.000 0.766 66 G HN 0.510 nan 8.290 nan 0.000 0.552 67 E N -0.448 119.734 120.200 -0.030 0.000 2.208 67 E HA 0.088 4.360 4.350 -0.129 0.000 0.193 67 E C 0.696 177.298 176.600 0.004 0.000 0.988 67 E CA -0.140 56.249 56.400 -0.019 0.000 0.828 67 E CB 0.019 29.691 29.700 -0.046 0.000 0.763 67 E HN 0.365 nan 8.360 nan 0.000 0.478 68 L N 1.608 122.804 121.223 -0.045 0.000 2.417 68 L HA 0.148 4.411 4.340 -0.129 0.000 0.268 68 L C 0.372 177.403 176.870 0.269 0.000 1.158 68 L CA -0.463 54.378 54.840 0.001 0.000 0.819 68 L CB 0.397 42.170 42.059 -0.476 0.000 1.112 68 L HN -0.047 nan 8.230 nan 0.000 0.458 69 D N 2.557 123.212 120.400 0.426 0.000 2.274 69 D HA 0.209 4.772 4.640 -0.129 0.000 0.239 69 D C -1.843 174.724 176.300 0.445 0.000 1.104 69 D CA -1.877 52.330 54.000 0.346 0.000 0.840 69 D CB 2.166 43.105 40.800 0.232 0.000 1.100 69 D HN 0.185 nan 8.370 nan 0.000 0.477 70 P HA -0.058 nan 4.420 nan 0.000 0.219 70 P C 0.671 177.957 177.300 -0.024 0.000 1.146 70 P CA 0.859 63.876 63.100 -0.139 0.000 0.808 70 P CB 0.310 31.839 31.700 -0.284 0.000 0.779 71 A N -1.571 121.270 122.820 0.035 0.000 2.208 71 A HA 0.011 4.254 4.320 -0.129 0.000 0.209 71 A C 1.023 178.618 177.584 0.018 0.000 1.161 71 A CA 0.683 52.728 52.037 0.013 0.000 0.782 71 A CB -0.546 18.456 19.000 0.003 0.000 0.816 71 A HN 0.168 nan 8.150 nan 0.000 0.477 72 K N -0.653 119.775 120.400 0.047 0.000 2.210 72 K HA 0.515 4.757 4.320 -0.129 0.000 0.236 72 K C -0.814 175.702 176.600 -0.139 0.000 1.016 72 K CA -0.388 55.839 56.287 -0.100 0.000 0.913 72 K CB 1.047 33.407 32.500 -0.233 0.000 1.141 72 K HN 0.030 nan 8.250 nan 0.000 0.462 73 T N 1.518 115.936 114.554 -0.227 0.000 2.770 73 T HA 0.350 4.623 4.350 -0.129 0.000 0.283 73 T C -1.109 173.467 174.700 -0.207 0.000 0.988 73 T CA -0.551 61.529 62.100 -0.034 0.000 0.957 73 T CB 0.135 69.134 68.868 0.219 0.000 0.930 73 T HN 0.236 nan 8.240 nan 0.000 0.443 74 Y N 1.332 121.753 120.300 0.201 0.000 2.361 74 Y HA 0.576 5.049 4.550 -0.129 0.000 0.332 74 Y C 0.093 176.071 175.900 0.131 0.000 1.101 74 Y CA -1.023 57.158 58.100 0.134 0.000 1.137 74 Y CB 1.316 39.801 38.460 0.042 0.000 1.207 74 Y HN 0.287 nan 8.280 nan 0.000 0.463 75 V N 4.646 124.692 119.914 0.220 0.000 2.407 75 V HA 0.455 4.498 4.120 -0.129 0.000 0.291 75 V C -0.565 175.600 176.094 0.120 0.000 1.018 75 V CA -0.907 61.479 62.300 0.143 0.000 0.842 75 V CB 1.407 33.260 31.823 0.049 0.000 0.996 75 V HN 0.618 nan 8.190 nan 0.000 0.426 76 V N 3.749 123.709 119.914 0.076 0.000 2.713 76 V HA 0.879 4.922 4.120 -0.129 0.000 0.307 76 V C -0.832 175.308 176.094 0.077 0.000 1.052 76 V CA -0.654 61.651 62.300 0.009 0.000 0.967 76 V CB 1.446 33.231 31.823 -0.064 0.000 1.019 76 V HN 0.924 nan 8.190 nan 0.000 0.459 77 Y N 0.302 120.555 120.300 -0.077 0.000 2.571 77 Y HA 0.900 5.376 4.550 -0.124 0.000 0.341 77 Y C -1.131 174.716 175.900 -0.090 0.000 1.076 77 Y CA -0.965 57.093 58.100 -0.070 0.000 1.029 77 Y CB 1.793 40.183 38.460 -0.116 0.000 1.308 77 Y HN 0.734 nan 8.280 nan 0.000 0.461 78 D N 1.052 121.519 120.400 0.112 0.000 2.758 78 D HA 0.291 4.854 4.640 -0.129 0.000 0.262 78 D C 0.124 176.523 176.300 0.166 0.000 1.113 78 D CA -0.822 53.185 54.000 0.013 0.000 1.114 78 D CB 1.020 41.871 40.800 0.085 0.000 1.363 78 D HN 0.677 nan 8.370 nan 0.000 0.617 79 W N 0.185 121.550 121.300 0.109 0.000 2.332 79 W HA -0.063 4.519 4.660 -0.131 0.000 0.321 79 W C 1.431 178.021 176.519 0.118 0.000 1.219 79 W CA 1.674 59.088 57.345 0.114 0.000 1.277 79 W CB -0.506 28.997 29.460 0.071 0.000 1.161 79 W HN 0.410 nan 8.180 nan 0.000 0.476 80 T N -4.769 110.004 114.554 0.364 0.000 2.716 80 T HA 0.572 4.844 4.350 -0.129 0.000 0.286 80 T C 0.930 175.760 174.700 0.215 0.000 1.052 80 T CA -0.193 62.054 62.100 0.244 0.000 1.024 80 T CB 1.090 70.071 68.868 0.187 0.000 1.349 80 T HN 0.026 nan 8.240 nan 0.000 0.525 81 G N -0.629 108.281 108.800 0.183 0.000 2.484 81 G HA2 0.209 4.091 3.960 -0.129 0.000 0.218 81 G HA3 0.209 4.091 3.960 -0.129 0.000 0.218 81 G C 1.321 176.339 174.900 0.196 0.000 1.130 81 G CA 0.560 45.780 45.100 0.199 0.000 0.784 81 G HN 1.075 nan 8.290 nan 0.000 0.543 82 G N 0.375 109.269 108.800 0.155 0.000 2.551 82 G HA2 0.131 4.014 3.960 -0.129 0.000 0.216 82 G HA3 0.131 4.014 3.960 -0.129 0.000 0.216 82 G C 1.075 176.052 174.900 0.128 0.000 1.137 82 G CA 0.897 46.075 45.100 0.131 0.000 0.798 82 G HN 0.507 nan 8.290 nan 0.000 0.536 83 T N -0.548 114.094 114.554 0.147 0.000 2.900 83 T HA 0.334 4.607 4.350 -0.129 0.000 0.307 83 T C 1.357 176.133 174.700 0.126 0.000 1.065 83 T CA 0.545 62.731 62.100 0.144 0.000 1.105 83 T CB 1.414 70.413 68.868 0.219 0.000 0.979 83 T HN 0.136 nan 8.240 nan 0.000 0.544 84 T N -0.968 113.644 114.554 0.097 0.000 3.069 84 T HA 0.225 4.498 4.350 -0.129 0.000 0.252 84 T C 1.647 176.372 174.700 0.041 0.000 1.053 84 T CA -0.319 61.822 62.100 0.068 0.000 0.964 84 T CB -0.347 68.553 68.868 0.054 0.000 1.005 84 T HN 0.506 nan 8.240 nan 0.000 0.532 85 L N 0.804 122.056 121.223 0.048 0.000 2.156 85 L HA 0.181 4.443 4.340 -0.129 0.000 0.208 85 L C 2.943 179.796 176.870 -0.028 0.000 1.095 85 L CA 1.175 56.019 54.840 0.006 0.000 0.770 85 L CB -0.866 41.197 42.059 0.008 0.000 0.914 85 L HN 0.478 nan 8.230 nan 0.000 0.439 86 G N 0.491 109.287 108.800 -0.007 0.000 2.433 86 G HA2 -0.241 3.641 3.960 -0.129 0.000 0.216 86 G HA3 -0.241 3.641 3.960 -0.129 0.000 0.216 86 G C 1.678 176.540 174.900 -0.065 0.000 1.186 86 G CA 0.510 45.592 45.100 -0.031 0.000 0.779 86 G HN 0.291 nan 8.290 nan 0.000 0.543 87 K N -0.085 120.285 120.400 -0.051 0.000 2.097 87 K HA -0.048 4.195 4.320 -0.129 0.000 0.205 87 K C 2.757 179.316 176.600 -0.069 0.000 1.050 87 K CA 1.473 57.711 56.287 -0.082 0.000 0.938 87 K CB -0.367 32.103 32.500 -0.049 0.000 0.718 87 K HN 0.218 nan 8.250 nan 0.000 0.442 88 T N 1.324 115.850 114.554 -0.047 0.000 2.708 88 T HA -0.165 4.108 4.350 -0.129 0.000 0.266 88 T C 2.055 176.711 174.700 -0.074 0.000 1.037 88 T CA 1.516 63.587 62.100 -0.049 0.000 1.146 88 T CB -0.249 68.598 68.868 -0.036 0.000 0.865 88 T HN 0.338 nan 8.240 nan 0.000 0.435 89 A N 1.157 123.923 122.820 -0.090 0.000 1.898 89 A HA 0.022 4.265 4.320 -0.129 0.000 0.216 89 A C 2.237 179.746 177.584 -0.125 0.000 1.181 89 A CA 1.150 53.116 52.037 -0.119 0.000 0.620 89 A CB -0.782 18.137 19.000 -0.135 0.000 0.819 89 A HN 0.390 nan 8.150 nan 0.000 0.442 90 L N -0.607 120.546 121.223 -0.117 0.000 2.017 90 L HA -0.134 4.128 4.340 -0.129 0.000 0.208 90 L C 2.241 179.045 176.870 -0.109 0.000 1.073 90 L CA 2.082 56.847 54.840 -0.125 0.000 0.745 90 L CB -0.685 41.281 42.059 -0.155 0.000 0.894 90 L HN 0.364 nan 8.230 nan 0.000 0.432 91 L N -1.224 119.943 121.223 -0.093 0.000 2.042 91 L HA -0.152 4.111 4.340 -0.129 0.000 0.210 91 L C 2.386 179.219 176.870 -0.062 0.000 1.076 91 L CA 1.859 56.657 54.840 -0.070 0.000 0.749 91 L CB -0.809 41.217 42.059 -0.055 0.000 0.893 91 L HN 0.122 nan 8.230 nan 0.000 0.432 92 V N -0.338 119.530 119.914 -0.077 0.000 2.295 92 V HA -0.314 3.729 4.120 -0.129 0.000 0.246 92 V C 2.585 178.632 176.094 -0.080 0.000 1.049 92 V CA 2.107 64.360 62.300 -0.080 0.000 1.024 92 V CB -0.577 31.180 31.823 -0.109 0.000 0.648 92 V HN 0.446 nan 8.190 nan 0.000 0.447 93 L N -0.818 120.336 121.223 -0.116 0.000 1.994 93 L HA -0.178 4.085 4.340 -0.129 0.000 0.208 93 L C 2.442 179.343 176.870 0.052 0.000 1.071 93 L CA 1.568 56.350 54.840 -0.096 0.000 0.745 93 L CB -0.607 41.363 42.059 -0.148 0.000 0.892 93 L HN 0.273 nan 8.230 nan 0.000 0.431 94 L N -0.916 120.302 121.223 -0.009 0.000 2.042 94 L HA -0.207 4.056 4.340 -0.129 0.000 0.210 94 L C 2.690 179.570 176.870 0.017 0.000 1.076 94 L CA 1.133 55.969 54.840 -0.007 0.000 0.749 94 L CB -0.547 41.477 42.059 -0.059 0.000 0.893 94 L HN 0.219 nan 8.230 nan 0.000 0.432 95 S N -0.177 115.527 115.700 0.007 0.000 2.419 95 S HA -0.092 4.300 4.470 -0.129 0.000 0.233 95 S C 1.941 176.567 174.600 0.043 0.000 1.016 95 S CA 1.098 59.306 58.200 0.012 0.000 0.974 95 S CB -0.142 63.056 63.200 -0.003 0.000 0.786 95 S HN 0.495 nan 8.310 nan 0.000 0.492 96 A N 0.126 123.004 122.820 0.097 0.000 2.238 96 A HA 0.496 4.738 4.320 -0.129 0.000 0.208 96 A C 1.627 179.309 177.584 0.164 0.000 1.177 96 A CA 0.821 52.964 52.037 0.177 0.000 0.804 96 A CB -0.580 18.598 19.000 0.297 0.000 0.823 96 A HN 0.823 nan 8.150 nan 0.000 0.482 97 G N -2.093 106.769 108.800 0.103 0.000 2.157 97 G HA2 -0.234 3.648 3.960 -0.129 0.000 0.239 97 G HA3 -0.234 3.648 3.960 -0.129 0.000 0.239 97 G C -0.004 174.854 174.900 -0.069 0.000 0.982 97 G CA 0.019 45.109 45.100 -0.015 0.000 0.650 97 G HN 0.315 nan 8.290 nan 0.000 0.527 98 F N 0.998 120.935 119.950 -0.022 0.000 2.382 98 F HA 0.513 4.962 4.527 -0.130 0.000 0.331 98 F C 0.966 176.764 175.800 -0.003 0.000 1.121 98 F CA -0.199 57.809 58.000 0.014 0.000 1.183 98 F CB 0.961 39.964 39.000 0.005 0.000 1.207 98 F HN 0.135 nan 8.300 nan 0.000 0.555 99 E N 1.965 122.289 120.200 0.207 0.000 2.152 99 E HA 0.593 4.866 4.350 -0.129 0.000 0.285 99 E C -1.252 175.381 176.600 0.055 0.000 1.043 99 E CA -0.366 56.070 56.400 0.059 0.000 0.839 99 E CB 0.615 30.369 29.700 0.090 0.000 1.069 99 E HN 0.695 nan 8.360 nan 0.000 0.399 100 A N 4.276 126.948 122.820 -0.246 0.000 2.594 100 A HA 0.702 4.945 4.320 -0.129 0.000 0.291 100 A C -1.912 175.257 177.584 -0.691 0.000 1.105 100 A CA -0.628 51.275 52.037 -0.223 0.000 0.694 100 A CB 0.994 19.974 19.000 -0.035 0.000 1.291 100 A HN 0.615 nan 8.150 nan 0.000 0.410 101 Y N -0.650 119.657 120.300 0.011 0.000 2.597 101 Y HA 0.567 5.047 4.550 -0.118 0.000 0.340 101 Y C -0.095 175.757 175.900 -0.082 0.000 1.097 101 Y CA -0.587 57.479 58.100 -0.057 0.000 1.037 101 Y CB 1.881 40.313 38.460 -0.046 0.000 1.305 101 Y HN 0.824 nan 8.280 nan 0.000 0.463 102 E N 1.394 121.587 120.200 -0.012 0.000 2.204 102 E HA 0.453 4.726 4.350 -0.129 0.000 0.276 102 E C -1.481 175.205 176.600 0.144 0.000 0.974 102 E CA -1.004 55.369 56.400 -0.044 0.000 0.815 102 E CB 1.266 30.775 29.700 -0.317 0.000 1.119 102 E HN 0.592 nan 8.360 nan 0.000 0.393 103 L N 4.181 125.517 121.223 0.189 0.000 2.433 103 L HA 0.275 4.538 4.340 -0.129 0.000 0.275 103 L C -0.377 176.694 176.870 0.335 0.000 1.128 103 L CA 0.312 55.283 54.840 0.218 0.000 0.875 103 L CB 0.106 42.245 42.059 0.133 0.000 1.171 103 L HN 0.629 nan 8.230 nan 0.000 0.463 104 A N 4.265 127.289 122.820 0.340 0.000 2.524 104 A HA 0.473 4.716 4.320 -0.129 0.000 0.250 104 A C 1.405 179.095 177.584 0.177 0.000 1.078 104 A CA 0.475 52.629 52.037 0.196 0.000 0.761 104 A CB -0.514 18.520 19.000 0.056 0.000 1.012 104 A HN 1.754 nan 8.150 nan 0.000 0.500 105 G N 1.319 110.194 108.800 0.125 0.000 2.258 105 G HA2 0.155 4.038 3.960 -0.129 0.000 0.233 105 G HA3 0.155 4.038 3.960 -0.129 0.000 0.233 105 G C 1.073 176.070 174.900 0.162 0.000 1.006 105 G CA 1.001 46.181 45.100 0.133 0.000 0.620 105 G HN 2.883 nan 8.290 nan 0.000 0.511 106 A N -1.558 121.377 122.820 0.192 0.000 6.219 106 A HA 0.021 4.263 4.320 -0.129 0.000 0.263 106 A C 1.408 179.059 177.584 0.111 0.000 2.100 106 A CA 1.736 53.886 52.037 0.188 0.000 0.709 106 A CB -1.382 17.755 19.000 0.227 0.000 1.081 106 A HN 1.977 nan 8.150 nan 0.000 0.372 107 L N -0.185 121.107 121.223 0.115 0.000 2.046 107 L HA -0.070 4.192 4.340 -0.129 0.000 0.208 107 L C 2.309 179.265 176.870 0.142 0.000 1.077 107 L CA 3.130 57.984 54.840 0.024 0.000 0.747 107 L CB -0.748 41.367 42.059 0.093 0.000 0.896 107 L HN 0.891 nan 8.230 nan 0.000 0.432 108 E N -0.865 119.443 120.200 0.180 0.000 2.097 108 E HA -0.226 4.047 4.350 -0.129 0.000 0.196 108 E C 2.055 178.727 176.600 0.120 0.000 1.000 108 E CA 1.343 57.840 56.400 0.161 0.000 0.804 108 E CB -0.495 29.300 29.700 0.159 0.000 0.740 108 E HN 0.617 nan 8.360 nan 0.000 0.454 109 G N 0.809 109.680 108.800 0.118 0.000 2.402 109 G HA2 -0.265 3.618 3.960 -0.129 0.000 0.216 109 G HA3 -0.265 3.618 3.960 -0.129 0.000 0.216 109 G C 1.297 176.216 174.900 0.031 0.000 1.162 109 G CA 0.497 45.637 45.100 0.068 0.000 0.777 109 G HN 0.438 nan 8.290 nan 0.000 0.539 110 W N 1.544 122.760 121.300 -0.141 0.000 2.335 110 W HA -0.063 4.518 4.660 -0.132 0.000 0.311 110 W C 2.351 178.789 176.519 -0.135 0.000 1.213 110 W CA 1.650 58.880 57.345 -0.192 0.000 1.274 110 W CB -0.046 29.289 29.460 -0.209 0.000 1.148 110 W HN 0.195 nan 8.180 nan 0.000 0.498 111 K N -0.232 120.268 120.400 0.167 0.000 2.097 111 K HA -0.072 4.171 4.320 -0.129 0.000 0.206 111 K C 1.563 178.165 176.600 0.003 0.000 1.049 111 K CA 0.869 57.209 56.287 0.088 0.000 0.933 111 K CB -0.800 31.774 32.500 0.122 0.000 0.717 111 K HN 0.033 nan 8.250 nan 0.000 0.442 115 L N 1.824 122.800 121.223 -0.412 0.000 2.416 115 L HA 0.538 4.801 4.340 -0.129 0.000 0.262 115 L C -1.772 174.977 176.870 -0.201 0.000 1.093 115 L CA -1.706 52.762 54.840 -0.619 0.000 0.801 115 L CB -0.182 40.826 42.059 -1.751 0.000 1.191 115 L HN 0.024 nan 8.230 nan 0.000 0.459 116 P HA 0.101 nan 4.420 nan 0.000 0.263 116 P C -0.956 176.543 177.300 0.333 0.000 1.195 116 P CA 0.384 63.591 63.100 0.179 0.000 0.762 116 P CB 0.413 32.209 31.700 0.159 0.000 0.799 117 L N 2.497 123.820 121.223 0.168 0.000 2.230 117 L HA 0.653 4.916 4.340 -0.129 0.000 0.255 117 L C 0.690 177.576 176.870 0.027 0.000 1.039 117 L CA -0.898 54.017 54.840 0.126 0.000 0.846 117 L CB 2.009 44.153 42.059 0.140 0.000 1.419 117 L HN 0.441 nan 8.230 nan 0.000 0.435 118 E N -1.563 118.651 120.200 0.022 0.000 2.430 118 E HA 0.458 4.731 4.350 -0.129 0.000 0.279 118 E C -1.605 175.049 176.600 0.090 0.000 1.003 118 E CA -0.876 55.497 56.400 -0.045 0.000 0.801 118 E CB 1.922 31.619 29.700 -0.005 0.000 1.313 118 E HN 0.573 nan 8.360 nan 0.000 0.459 119 H N 0.000 119.084 119.070 0.024 0.000 2.539 119 H HA 0.000 4.478 4.556 -0.129 0.000 0.296 119 H CA 0.000 56.060 56.048 0.020 0.000 1.023 119 H CB 0.000 29.775 29.762 0.022 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496