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 3lve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQEKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 I N 1.363 121.973 120.570 0.067 0.000 2.362 2 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 2 I C -0.125 176.023 176.117 0.053 0.000 0.994 2 I CA -1.139 60.196 61.300 0.059 0.000 1.158 2 I CB 1.990 40.032 38.000 0.071 0.000 1.315 2 I HN 0.181 nan 8.210 nan 0.000 0.451 3 V N 6.792 126.732 119.914 0.043 0.000 2.435 3 V HA 0.447 4.566 4.120 -0.002 0.000 0.290 3 V C 0.161 176.279 176.094 0.040 0.000 1.030 3 V CA -0.643 61.685 62.300 0.046 0.000 0.881 3 V CB 1.737 33.587 31.823 0.045 0.000 0.983 3 V HN 0.573 nan 8.190 nan 0.000 0.445 4 M N 3.444 123.070 119.600 0.043 0.000 2.238 4 M HA 0.488 4.967 4.480 -0.002 0.000 0.350 4 M C -0.215 176.120 176.300 0.059 0.000 1.138 4 M CA -0.174 55.144 55.300 0.030 0.000 1.040 4 M CB 1.167 33.762 32.600 -0.008 0.000 1.639 4 M HN 0.557 nan 8.290 nan 0.000 0.451 5 T N 3.516 118.108 114.554 0.063 0.000 2.812 5 T HA 0.538 4.887 4.350 -0.002 0.000 0.282 5 T C -0.203 174.556 174.700 0.099 0.000 0.990 5 T CA -0.654 61.493 62.100 0.079 0.000 0.960 5 T CB 1.878 70.787 68.868 0.068 0.000 0.948 5 T HN 0.513 nan 8.240 nan 0.000 0.438 6 Q N 1.199 121.067 119.800 0.114 0.000 2.297 6 Q HA 0.782 5.121 4.340 -0.002 0.000 0.268 6 Q C -0.682 175.392 176.000 0.123 0.000 1.045 6 Q CA -0.905 54.987 55.803 0.149 0.000 0.861 6 Q CB 2.170 31.015 28.738 0.179 0.000 1.344 6 Q HN 0.576 nan 8.270 nan 0.000 0.452 7 S N 1.165 116.944 115.700 0.133 0.000 2.566 7 S HA 0.519 4.988 4.470 -0.002 0.000 0.273 7 S C -2.675 171.976 174.600 0.085 0.000 1.157 7 S CA -1.192 57.064 58.200 0.093 0.000 0.938 7 S CB 1.369 64.615 63.200 0.078 0.000 1.087 7 S HN 0.397 nan 8.310 nan 0.000 0.474 8 P HA 0.409 nan 4.420 nan 0.000 0.312 8 P C -0.188 177.148 177.300 0.060 0.000 1.308 8 P CA -0.086 63.045 63.100 0.052 0.000 0.743 8 P CB 0.793 32.514 31.700 0.035 0.000 1.364 9 D N -1.663 118.767 120.400 0.049 0.000 2.271 9 D HA 0.033 4.672 4.640 -0.002 0.000 0.206 9 D C 0.549 176.875 176.300 0.043 0.000 0.967 9 D CA 1.080 55.108 54.000 0.048 0.000 0.867 9 D CB 0.326 41.152 40.800 0.043 0.000 0.960 9 D HN 0.427 nan 8.370 nan 0.000 0.509 10 S N -0.082 115.642 115.700 0.039 0.000 2.552 10 S HA 0.623 5.092 4.470 -0.002 0.000 0.272 10 S C -0.961 173.657 174.600 0.030 0.000 1.150 10 S CA -1.054 57.169 58.200 0.038 0.000 0.849 10 S CB 1.737 64.958 63.200 0.034 0.000 1.113 10 S HN 0.161 nan 8.310 nan 0.000 0.458 11 L N -1.050 120.189 121.223 0.028 0.000 2.671 11 L HA 1.076 5.415 4.340 -0.002 0.000 0.259 11 L C -1.285 175.592 176.870 0.012 0.000 1.021 11 L CA -1.189 53.659 54.840 0.014 0.000 0.871 11 L CB 1.311 43.370 42.059 0.001 0.000 1.472 11 L HN 1.289 nan 8.230 nan 0.000 0.410 12 A N 1.281 124.102 122.820 0.003 0.000 2.488 12 A HA 0.850 5.169 4.320 -0.002 0.000 0.298 12 A C -0.946 176.632 177.584 -0.010 0.000 1.044 12 A CA -0.096 51.942 52.037 0.002 0.000 0.693 12 A CB 1.850 20.854 19.000 0.008 0.000 1.272 12 A HN 1.790 nan 8.150 nan 0.000 0.402 13 V N -0.368 119.536 119.914 -0.017 0.000 3.078 13 V HA 0.868 4.987 4.120 -0.002 0.000 0.311 13 V C 0.031 176.112 176.094 -0.022 0.000 1.138 13 V CA -0.699 61.585 62.300 -0.026 0.000 1.007 13 V CB 1.498 33.295 31.823 -0.043 0.000 1.045 13 V HN 0.937 nan 8.190 nan 0.000 0.432 14 S N 2.381 118.068 115.700 -0.023 0.000 2.585 14 S HA 0.511 4.980 4.470 -0.002 0.000 0.273 14 S C 0.099 174.683 174.600 -0.026 0.000 1.339 14 S CA -0.530 57.658 58.200 -0.020 0.000 1.028 14 S CB 0.487 63.676 63.200 -0.018 0.000 0.906 14 S HN 0.713 nan 8.310 nan 0.000 0.528 15 L N 1.967 123.178 121.223 -0.020 0.000 2.540 15 L HA 0.246 4.585 4.340 -0.002 0.000 0.276 15 L C 1.568 178.418 176.870 -0.033 0.000 1.212 15 L CA 0.778 55.603 54.840 -0.025 0.000 0.893 15 L CB -0.348 41.702 42.059 -0.015 0.000 1.138 15 L HN 1.105 nan 8.230 nan 0.000 0.491 16 G N 1.936 110.708 108.800 -0.046 0.000 2.217 16 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.246 16 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.246 16 G C 0.214 175.078 174.900 -0.060 0.000 0.990 16 G CA -0.119 44.950 45.100 -0.051 0.000 0.627 16 G HN 0.613 nan 8.290 nan 0.000 0.522 17 E N -0.056 120.107 120.200 -0.061 0.000 2.280 17 E HA 0.542 4.891 4.350 -0.002 0.000 0.261 17 E C 0.463 177.010 176.600 -0.089 0.000 1.088 17 E CA -0.933 55.428 56.400 -0.065 0.000 0.915 17 E CB 1.164 30.834 29.700 -0.051 0.000 1.141 17 E HN 0.329 nan 8.360 nan 0.000 0.433 18 R N 0.299 120.746 120.500 -0.089 0.000 2.490 18 R HA 0.457 4.796 4.340 -0.002 0.000 0.278 18 R C -1.282 174.948 176.300 -0.116 0.000 1.069 18 R CA -0.055 55.977 56.100 -0.114 0.000 1.080 18 R CB 0.746 30.985 30.300 -0.100 0.000 1.030 18 R HN 0.501 nan 8.270 nan 0.000 0.491 19 A N 2.589 125.316 122.820 -0.154 0.000 2.371 19 A HA 0.548 4.867 4.320 -0.002 0.000 0.311 19 A C -1.154 176.324 177.584 -0.178 0.000 1.068 19 A CA -0.609 51.335 52.037 -0.154 0.000 0.744 19 A CB 2.096 20.989 19.000 -0.178 0.000 1.239 19 A HN 0.690 nan 8.150 nan 0.000 0.435 20 T N 2.542 117.012 114.554 -0.141 0.000 2.881 20 T HA 0.578 4.927 4.350 -0.002 0.000 0.291 20 T C -0.672 173.960 174.700 -0.113 0.000 0.990 20 T CA 0.016 62.032 62.100 -0.139 0.000 0.976 20 T CB 0.525 69.338 68.868 -0.092 0.000 0.970 20 T HN 0.471 nan 8.240 nan 0.000 0.438 21 I N 3.540 124.017 120.570 -0.155 0.000 2.509 21 I HA 0.450 4.620 4.170 -0.002 0.000 0.293 21 I C -0.150 175.994 176.117 0.045 0.000 1.020 21 I CA -0.976 60.286 61.300 -0.063 0.000 1.088 21 I CB 1.812 39.749 38.000 -0.105 0.000 1.267 21 I HN 0.463 nan 8.210 nan 0.000 0.430 22 N N 4.002 122.806 118.700 0.174 0.000 2.404 22 N HA 0.566 5.305 4.740 -0.002 0.000 0.297 22 N C -1.443 174.298 175.510 0.385 0.000 1.163 22 N CA -0.400 52.812 53.050 0.269 0.000 0.864 22 N CB 2.698 41.277 38.487 0.153 0.000 1.247 22 N HN 0.520 nan 8.380 nan 0.000 0.510 23 c N 0.754 119.595 118.600 0.401 0.000 2.783 23 c HA 0.506 5.075 4.570 -0.002 0.000 0.312 23 c C -1.367 172.867 174.090 0.241 0.000 1.182 23 c CA -0.622 55.870 56.329 0.271 0.000 1.432 23 c CB 0.764 43.329 42.510 0.093 0.000 1.933 23 c HN 0.662 nan 8.230 nan 0.000 0.473 24 K N 3.328 123.823 120.400 0.158 0.000 2.482 24 K HA 0.545 4.864 4.320 -0.002 0.000 0.251 24 K C -0.648 176.014 176.600 0.105 0.000 0.936 24 K CA -0.122 56.249 56.287 0.140 0.000 0.791 24 K CB 2.300 34.852 32.500 0.087 0.000 1.213 24 K HN 0.857 nan 8.250 nan 0.000 0.428 25 S N 0.051 115.823 115.700 0.121 0.000 2.578 25 S HA 0.103 4.572 4.470 -0.002 0.000 0.283 25 S C 1.152 175.777 174.600 0.042 0.000 1.195 25 S CA -0.645 57.593 58.200 0.062 0.000 1.050 25 S CB 1.596 64.829 63.200 0.055 0.000 1.012 25 S HN 0.645 nan 8.310 nan 0.000 0.511 26 S N 2.002 117.719 115.700 0.029 0.000 2.500 26 S HA -0.070 4.399 4.470 -0.002 0.000 0.239 26 S C 1.099 175.705 174.600 0.011 0.000 0.989 26 S CA 0.690 58.904 58.200 0.023 0.000 0.951 26 S CB -0.975 62.242 63.200 0.027 0.000 0.759 26 S HN 1.261 nan 8.310 nan 0.000 0.523 27 S N 1.394 117.128 115.700 0.057 0.000 1.736 27 S HA -0.229 4.240 4.470 -0.002 0.000 0.241 27 S C 0.901 175.523 174.600 0.035 0.000 0.922 27 S CA 1.333 59.558 58.200 0.041 0.000 1.380 27 S CB -1.939 61.284 63.200 0.038 0.000 1.705 27 S HN 0.988 nan 8.310 nan 0.000 0.532 28 N N -0.292 118.438 118.700 0.049 0.000 2.143 28 N HA 0.334 5.073 4.740 -0.002 0.000 0.222 28 N C -0.066 175.441 175.510 -0.004 0.000 1.264 28 N CA 0.425 53.482 53.050 0.012 0.000 0.897 28 N CB 0.935 39.417 38.487 -0.008 0.000 1.092 28 N HN 0.225 nan 8.380 nan 0.000 0.516 29 S N 0.182 115.904 115.700 0.036 0.000 3.587 29 S HA -0.148 4.321 4.470 -0.002 0.000 0.337 29 S C -0.533 174.083 174.600 0.026 0.000 1.119 29 S CA 0.844 59.063 58.200 0.033 0.000 0.976 29 S CB -1.245 61.960 63.200 0.008 0.000 0.922 29 S HN 0.526 nan 8.310 nan 0.000 0.503 30 K N 1.052 121.485 120.400 0.055 0.000 2.203 30 K HA 0.399 4.718 4.320 -0.002 0.000 0.251 30 K C -0.280 176.467 176.600 0.245 0.000 0.944 30 K CA -0.843 55.450 56.287 0.009 0.000 0.829 30 K CB 0.816 33.087 32.500 -0.383 0.000 1.125 30 K HN 0.106 nan 8.250 nan 0.000 0.430 31 N N 2.151 121.010 118.700 0.264 0.000 2.425 31 N HA 0.141 4.880 4.740 -0.002 0.000 0.268 31 N C -0.935 174.726 175.510 0.251 0.000 0.991 31 N CA -0.201 53.033 53.050 0.307 0.000 0.931 31 N CB 0.818 39.498 38.487 0.321 0.000 1.130 31 N HN 0.457 nan 8.380 nan 0.000 0.493 32 Y N 2.484 122.739 120.300 -0.075 0.000 2.735 32 Y HA 0.182 4.731 4.550 -0.002 0.000 0.354 32 Y C 0.252 175.568 175.900 -0.974 0.000 1.288 32 Y CA -0.298 57.380 58.100 -0.704 0.000 1.836 32 Y CB 0.278 38.405 38.460 -0.555 0.000 1.920 32 Y HN 0.262 nan 8.280 nan 0.000 0.438 33 L N 1.621 122.506 121.223 -0.562 0.000 2.381 33 L HA 0.893 5.232 4.340 -0.002 0.000 0.268 33 L C -1.023 175.713 176.870 -0.223 0.000 0.997 33 L CA -0.540 53.979 54.840 -0.535 0.000 0.818 33 L CB 1.715 43.180 42.059 -0.990 0.000 1.310 33 L HN 0.292 nan 8.230 nan 0.000 0.416 34 A N 3.670 126.343 122.820 -0.244 0.000 2.469 34 A HA 0.790 5.109 4.320 -0.002 0.000 0.299 34 A C -2.286 175.107 177.584 -0.319 0.000 1.098 34 A CA -0.519 51.419 52.037 -0.165 0.000 0.737 34 A CB 1.292 20.229 19.000 -0.106 0.000 1.312 34 A HN 0.739 nan 8.150 nan 0.000 0.414 35 W N 0.122 121.358 121.300 -0.106 0.000 2.656 35 W HA 0.655 5.314 4.660 -0.001 0.000 0.327 35 W C -1.306 175.176 176.519 -0.061 0.000 1.041 35 W CA 0.012 57.376 57.345 0.032 0.000 1.229 35 W CB 1.732 31.228 29.460 0.060 0.000 1.397 35 W HN 0.625 nan 8.180 nan 0.000 0.479 36 Y N 1.504 122.069 120.300 0.442 0.000 2.468 36 Y HA 0.373 4.922 4.550 -0.001 0.000 0.342 36 Y C -0.004 176.089 175.900 0.322 0.000 1.021 36 Y CA -1.231 57.077 58.100 0.347 0.000 1.079 36 Y CB 2.129 40.832 38.460 0.405 0.000 1.226 36 Y HN 0.275 nan 8.280 nan 0.000 0.460 37 Q N 2.575 122.524 119.800 0.249 0.000 2.322 37 Q HA 0.294 4.633 4.340 -0.002 0.000 0.265 37 Q C -1.320 174.669 176.000 -0.019 0.000 0.985 37 Q CA -0.652 55.084 55.803 -0.112 0.000 0.849 37 Q CB 1.418 30.054 28.738 -0.170 0.000 1.274 37 Q HN 0.809 nan 8.270 nan 0.000 0.449 38 E N 4.658 124.818 120.200 -0.067 0.000 2.256 38 E HA 0.226 4.575 4.350 -0.002 0.000 0.243 38 E C -0.996 175.581 176.600 -0.038 0.000 0.925 38 E CA -0.363 56.062 56.400 0.041 0.000 0.748 38 E CB 0.757 30.605 29.700 0.247 0.000 1.206 38 E HN 0.451 nan 8.360 nan 0.000 0.428 39 K N 3.478 123.857 120.400 -0.035 0.000 2.258 39 K HA 0.188 4.507 4.320 -0.002 0.000 0.264 39 K C -2.357 174.243 176.600 0.001 0.000 1.007 39 K CA -1.698 54.577 56.287 -0.020 0.000 0.941 39 K CB 0.332 32.831 32.500 -0.002 0.000 0.966 39 K HN 0.317 nan 8.250 nan 0.000 0.480 40 P HA -0.138 nan 4.420 nan 0.000 0.253 40 P C 0.322 177.628 177.300 0.009 0.000 1.159 40 P CA 1.276 64.384 63.100 0.013 0.000 0.779 40 P CB 0.016 31.726 31.700 0.017 0.000 0.745 41 G N 1.666 110.471 108.800 0.008 0.000 2.153 41 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.252 41 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.252 41 G C 0.006 174.904 174.900 -0.004 0.000 0.994 41 G CA -0.286 44.814 45.100 0.001 0.000 0.698 41 G HN 0.508 nan 8.290 nan 0.000 0.521 42 Q N -0.143 119.655 119.800 -0.003 0.000 2.399 42 Q HA 0.563 4.902 4.340 -0.002 0.000 0.276 42 Q C -2.400 173.591 176.000 -0.016 0.000 1.098 42 Q CA -1.764 54.035 55.803 -0.008 0.000 0.827 42 Q CB 2.494 31.232 28.738 -0.001 0.000 1.386 42 Q HN 0.306 nan 8.270 nan 0.000 0.443 43 P HA 0.236 nan 4.420 nan 0.000 0.277 43 P C -2.544 174.744 177.300 -0.020 0.000 1.240 43 P CA -1.401 61.668 63.100 -0.051 0.000 0.798 43 P CB -0.006 31.661 31.700 -0.056 0.000 0.979 44 P HA 0.104 nan 4.420 nan 0.000 0.268 44 P C -0.425 176.993 177.300 0.197 0.000 1.204 44 P CA 0.372 63.516 63.100 0.074 0.000 0.768 44 P CB 0.497 32.152 31.700 -0.075 0.000 0.842 45 K N 2.355 122.900 120.400 0.242 0.000 2.259 45 K HA 0.393 4.712 4.320 -0.002 0.000 0.249 45 K C -0.164 176.528 176.600 0.153 0.000 0.942 45 K CA -1.337 55.066 56.287 0.193 0.000 0.816 45 K CB 1.481 34.017 32.500 0.059 0.000 1.155 45 K HN 0.365 nan 8.250 nan 0.000 0.428 46 L N 3.126 124.328 121.223 -0.035 0.000 2.455 46 L HA 0.079 4.419 4.340 -0.002 0.000 0.272 46 L C 0.546 177.288 176.870 -0.214 0.000 1.174 46 L CA 0.688 55.288 54.840 -0.399 0.000 0.869 46 L CB 0.005 41.841 42.059 -0.371 0.000 1.130 46 L HN 0.691 nan 8.230 nan 0.000 0.474 47 L N 4.857 125.954 121.223 -0.211 0.000 2.541 47 L HA 0.326 4.665 4.340 -0.002 0.000 0.187 47 L C -0.085 176.755 176.870 -0.051 0.000 1.098 47 L CA -0.015 54.745 54.840 -0.132 0.000 0.846 47 L CB 0.222 42.208 42.059 -0.121 0.000 1.151 47 L HN 0.432 nan 8.230 nan 0.000 0.492 48 I N -0.419 120.159 120.570 0.015 0.000 2.647 48 I HA 0.315 4.484 4.170 -0.002 0.000 0.295 48 I C -1.182 174.964 176.117 0.048 0.000 1.078 48 I CA -0.606 60.713 61.300 0.032 0.000 1.048 48 I CB 1.828 39.931 38.000 0.171 0.000 1.239 48 I HN 0.046 nan 8.210 nan 0.000 0.421 49 Y N 0.482 120.736 120.300 -0.076 0.000 2.609 49 Y HA 0.599 5.148 4.550 -0.001 0.000 0.342 49 Y C -0.584 175.300 175.900 -0.026 0.000 1.058 49 Y CA -1.935 56.047 58.100 -0.196 0.000 1.055 49 Y CB 0.771 38.946 38.460 -0.475 0.000 1.292 49 Y HN 0.703 nan 8.280 nan 0.000 0.476 50 W N 1.422 122.849 121.300 0.211 0.000 4.435 50 W HA -0.182 4.477 4.660 -0.002 0.000 0.351 50 W C 1.216 177.740 176.519 0.007 0.000 1.319 50 W CA 1.023 58.397 57.345 0.048 0.000 0.791 50 W CB -1.506 27.974 29.460 0.033 0.000 2.419 50 W HN 1.381 nan 8.180 nan 0.000 1.406 51 A N -2.150 120.779 122.820 0.182 0.000 3.925 51 A HA -0.462 3.857 4.320 -0.002 0.000 0.247 51 A C 1.527 179.249 177.584 0.231 0.000 0.630 51 A CA 3.098 55.251 52.037 0.193 0.000 1.174 51 A CB -1.998 17.183 19.000 0.301 0.000 1.222 51 A HN 1.446 nan 8.150 nan 0.000 0.676 52 S N -2.956 112.836 115.700 0.153 0.000 2.820 52 S HA 0.387 4.856 4.470 -0.002 0.000 0.265 52 S C 0.216 174.807 174.600 -0.015 0.000 1.043 52 S CA 0.884 59.138 58.200 0.089 0.000 1.245 52 S CB 0.019 63.275 63.200 0.093 0.000 1.187 52 S HN 0.873 nan 8.310 nan 0.000 0.673 53 T N 3.538 118.020 114.554 -0.120 0.000 2.749 53 T HA 0.353 4.702 4.350 -0.002 0.000 0.295 53 T C -0.136 174.280 174.700 -0.474 0.000 0.936 53 T CA -0.294 61.614 62.100 -0.321 0.000 1.060 53 T CB 0.868 69.453 68.868 -0.472 0.000 0.904 53 T HN 0.347 nan 8.240 nan 0.000 0.500 54 R N 2.417 122.772 120.500 -0.242 0.000 2.438 54 R HA 0.191 4.530 4.340 -0.002 0.000 0.287 54 R C 0.339 176.576 176.300 -0.106 0.000 1.077 54 R CA -0.541 55.477 56.100 -0.137 0.000 1.034 54 R CB 0.556 30.837 30.300 -0.032 0.000 0.993 54 R HN 0.564 nan 8.270 nan 0.000 0.459 55 E N 2.104 122.313 120.200 0.015 0.000 2.392 55 E HA 0.041 4.390 4.350 -0.002 0.000 0.259 55 E C -0.792 175.859 176.600 0.085 0.000 1.108 55 E CA -0.181 56.328 56.400 0.183 0.000 0.916 55 E CB 0.842 30.629 29.700 0.145 0.000 0.989 55 E HN 0.589 nan 8.360 nan 0.000 0.432 56 S N 1.826 117.581 115.700 0.091 0.000 2.572 56 S HA 0.429 4.898 4.470 -0.002 0.000 0.279 56 S C 1.227 175.846 174.600 0.032 0.000 1.341 56 S CA -0.066 58.166 58.200 0.054 0.000 1.043 56 S CB 0.798 64.027 63.200 0.050 0.000 0.887 56 S HN 1.260 nan 8.310 nan 0.000 0.516 57 G N 0.821 109.639 108.800 0.030 0.000 2.304 57 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.252 57 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.252 57 G C 0.129 175.045 174.900 0.027 0.000 1.014 57 G CA 0.016 45.131 45.100 0.025 0.000 0.619 57 G HN 1.245 nan 8.290 nan 0.000 0.525 58 V N 3.248 123.173 119.914 0.018 0.000 2.572 58 V HA 0.361 4.480 4.120 -0.002 0.000 0.291 58 V C -1.083 175.066 176.094 0.092 0.000 1.039 58 V CA -0.869 61.437 62.300 0.010 0.000 1.055 58 V CB 0.986 32.780 31.823 -0.048 0.000 0.969 58 V HN 0.194 nan 8.190 nan 0.000 0.482 59 P HA 0.018 nan 4.420 nan 0.000 0.266 59 P C 0.535 177.971 177.300 0.226 0.000 1.193 59 P CA 0.033 63.270 63.100 0.227 0.000 0.770 59 P CB 0.440 32.343 31.700 0.339 0.000 0.836 60 D N 2.183 122.650 120.400 0.112 0.000 2.309 60 D HA -0.138 4.501 4.640 -0.002 0.000 0.212 60 D C 1.672 177.988 176.300 0.026 0.000 0.968 60 D CA 0.908 54.946 54.000 0.064 0.000 0.882 60 D CB -0.002 40.814 40.800 0.027 0.000 0.918 60 D HN 0.540 nan 8.370 nan 0.000 0.503 61 R N 0.046 120.529 120.500 -0.027 0.000 2.285 61 R HA -0.023 4.316 4.340 -0.002 0.000 0.213 61 R C 0.287 176.411 176.300 -0.293 0.000 1.068 61 R CA 0.314 56.297 56.100 -0.195 0.000 1.004 61 R CB -0.406 29.705 30.300 -0.316 0.000 0.873 61 R HN -0.029 nan 8.270 nan 0.000 0.467 62 F N 1.952 121.863 119.950 -0.064 0.000 2.408 62 F HA 0.322 4.848 4.527 -0.001 0.000 0.344 62 F C 0.248 175.991 175.800 -0.095 0.000 1.112 62 F CA -0.400 57.543 58.000 -0.096 0.000 1.096 62 F CB 1.786 40.750 39.000 -0.061 0.000 1.129 62 F HN 0.058 nan 8.300 nan 0.000 0.486 63 S N 1.463 117.183 115.700 0.032 0.000 2.566 63 S HA 0.791 5.260 4.470 -0.002 0.000 0.273 63 S C -0.736 173.834 174.600 -0.051 0.000 1.157 63 S CA -0.892 57.306 58.200 -0.003 0.000 0.938 63 S CB 1.305 64.494 63.200 -0.017 0.000 1.087 63 S HN 0.921 nan 8.310 nan 0.000 0.474 64 G N 1.114 109.919 108.800 0.009 0.000 2.417 64 G HA2 0.745 4.704 3.960 -0.002 0.000 0.334 64 G HA3 0.745 4.704 3.960 -0.002 0.000 0.334 64 G C -0.375 174.612 174.900 0.146 0.000 1.150 64 G CA -0.428 44.716 45.100 0.074 0.000 0.923 64 G HN 1.571 nan 8.290 nan 0.000 0.485 65 S N -0.827 115.004 115.700 0.219 0.000 2.705 65 S HA 0.952 5.421 4.470 -0.002 0.000 0.280 65 S C -0.002 174.764 174.600 0.277 0.000 1.174 65 S CA -0.053 58.262 58.200 0.193 0.000 0.823 65 S CB 1.573 64.826 63.200 0.087 0.000 1.162 65 S HN 2.579 nan 8.310 nan 0.000 0.487 66 G N -0.359 108.517 108.800 0.127 0.000 2.541 66 G HA2 0.388 4.347 3.960 -0.002 0.000 0.686 66 G HA3 0.388 4.347 3.960 -0.002 0.000 0.686 66 G C -0.591 174.225 174.900 -0.139 0.000 1.286 66 G CA -0.200 44.849 45.100 -0.085 0.000 0.894 66 G HN 1.757 nan 8.290 nan 0.000 0.575 67 S N -0.876 114.521 115.700 -0.504 0.000 2.543 67 S HA 0.806 5.275 4.470 -0.002 0.000 0.274 67 S C 0.918 175.283 174.600 -0.392 0.000 1.149 67 S CA 1.431 59.485 58.200 -0.245 0.000 0.866 67 S CB 0.987 64.154 63.200 -0.056 0.000 1.111 67 S HN 2.974 nan 8.310 nan 0.000 0.457 68 G N 2.778 111.523 108.800 -0.091 0.000 4.269 68 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.290 68 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.290 68 G C 0.913 175.803 174.900 -0.017 0.000 1.570 68 G CA 1.404 46.463 45.100 -0.068 0.000 1.072 68 G HN 1.857 nan 8.290 nan 0.000 0.681 69 T N -2.191 112.258 114.554 -0.174 0.000 2.954 69 T HA 0.448 4.797 4.350 -0.002 0.000 0.252 69 T C 0.082 174.715 174.700 -0.112 0.000 0.983 69 T CA 1.103 63.192 62.100 -0.018 0.000 0.941 69 T CB 0.775 69.630 68.868 -0.022 0.000 1.141 69 T HN 0.425 nan 8.240 nan 0.000 0.500 70 D N 1.003 121.135 120.400 -0.445 0.000 2.256 70 D HA 0.660 5.299 4.640 -0.002 0.000 0.240 70 D C -1.197 174.706 176.300 -0.663 0.000 1.062 70 D CA -0.225 53.578 54.000 -0.328 0.000 0.832 70 D CB 0.990 41.674 40.800 -0.193 0.000 1.135 70 D HN 0.240 nan 8.370 nan 0.000 0.484 71 F N 0.253 120.271 119.950 0.114 0.000 2.603 71 F HA 0.653 5.179 4.527 -0.001 0.000 0.317 71 F C 0.208 176.192 175.800 0.307 0.000 1.066 71 F CA -0.749 57.375 58.000 0.206 0.000 0.941 71 F CB 2.385 41.514 39.000 0.215 0.000 1.291 71 F HN -0.036 nan 8.300 nan 0.000 0.472 72 T N 2.504 117.355 114.554 0.495 0.000 2.971 72 T HA 0.468 4.817 4.350 -0.002 0.000 0.304 72 T C -1.795 172.895 174.700 -0.017 0.000 1.038 72 T CA -0.433 61.814 62.100 0.246 0.000 1.007 72 T CB 1.726 70.647 68.868 0.088 0.000 1.055 72 T HN 0.449 nan 8.240 nan 0.000 0.451 73 L N 3.352 124.280 121.223 -0.492 0.000 2.282 73 L HA 0.762 5.101 4.340 -0.002 0.000 0.288 73 L C -0.440 176.144 176.870 -0.477 0.000 1.033 73 L CA 0.332 54.638 54.840 -0.890 0.000 0.807 73 L CB 1.280 42.251 42.059 -1.814 0.000 1.209 73 L HN 0.647 nan 8.230 nan 0.000 0.423 74 T N 6.274 120.629 114.554 -0.331 0.000 2.841 74 T HA 0.612 4.961 4.350 -0.002 0.000 0.283 74 T C -0.381 174.150 174.700 -0.282 0.000 1.000 74 T CA -0.200 61.747 62.100 -0.254 0.000 0.977 74 T CB 1.174 69.943 68.868 -0.164 0.000 0.979 74 T HN 0.429 nan 8.240 nan 0.000 0.446 75 I N 2.822 123.197 120.570 -0.325 0.000 2.382 75 I HA 0.189 4.358 4.170 -0.002 0.000 0.285 75 I C 1.616 177.555 176.117 -0.297 0.000 1.007 75 I CA -0.595 60.444 61.300 -0.436 0.000 1.142 75 I CB 1.788 39.465 38.000 -0.539 0.000 1.289 75 I HN 0.793 nan 8.210 nan 0.000 0.453 76 S N 3.173 118.721 115.700 -0.255 0.000 2.370 76 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 76 S C 0.948 175.455 174.600 -0.155 0.000 1.033 76 S CA 0.775 58.872 58.200 -0.171 0.000 1.011 76 S CB -0.003 63.116 63.200 -0.135 0.000 0.852 76 S HN 0.564 nan 8.310 nan 0.000 0.457 77 S N 0.362 115.954 115.700 -0.180 0.000 2.776 77 S HA 0.520 4.989 4.470 -0.002 0.000 0.284 77 S C -0.989 173.513 174.600 -0.162 0.000 1.160 77 S CA -0.829 57.288 58.200 -0.139 0.000 1.051 77 S CB 0.850 63.988 63.200 -0.103 0.000 1.037 77 S HN 0.471 nan 8.310 nan 0.000 0.485 78 L N 5.167 126.305 121.223 -0.141 0.000 2.513 78 L HA 0.322 4.661 4.340 -0.002 0.000 0.272 78 L C -0.072 176.752 176.870 -0.078 0.000 1.187 78 L CA 1.019 55.784 54.840 -0.125 0.000 0.895 78 L CB 0.448 42.453 42.059 -0.090 0.000 1.147 78 L HN 0.586 nan 8.230 nan 0.000 0.483 79 Q N 3.413 123.175 119.800 -0.062 0.000 2.257 79 Q HA 0.416 4.755 4.340 -0.002 0.000 0.262 79 Q C 0.838 176.851 176.000 0.021 0.000 0.997 79 Q CA 0.152 55.946 55.803 -0.014 0.000 0.873 79 Q CB 1.774 30.513 28.738 0.002 0.000 1.312 79 Q HN 0.813 nan 8.270 nan 0.000 0.450 80 A N 2.009 124.844 122.820 0.025 0.000 1.917 80 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 80 A C 1.423 179.042 177.584 0.058 0.000 1.182 80 A CA 2.061 54.119 52.037 0.036 0.000 0.633 80 A CB -0.358 18.659 19.000 0.027 0.000 0.819 80 A HN 0.779 nan 8.150 nan 0.000 0.448 81 E N -0.124 120.118 120.200 0.071 0.000 2.516 81 E HA -0.138 4.211 4.350 -0.002 0.000 0.199 81 E C -0.089 176.596 176.600 0.142 0.000 1.069 81 E CA 0.959 57.414 56.400 0.092 0.000 0.876 81 E CB -0.374 29.379 29.700 0.089 0.000 0.843 81 E HN 0.515 nan 8.360 nan 0.000 0.530 82 D N 1.129 121.630 120.400 0.169 0.000 2.349 82 D HA 0.025 4.664 4.640 -0.002 0.000 0.224 82 D C 0.239 176.708 176.300 0.281 0.000 1.029 82 D CA 0.100 54.272 54.000 0.286 0.000 0.879 82 D CB 0.317 41.255 40.800 0.231 0.000 0.906 82 D HN 0.011 nan 8.370 nan 0.000 0.528 83 V N 1.263 121.275 119.914 0.165 0.000 2.458 83 V HA 0.375 4.494 4.120 -0.002 0.000 0.287 83 V C 0.634 176.791 176.094 0.105 0.000 1.009 83 V CA 0.284 62.664 62.300 0.133 0.000 1.091 83 V CB 0.001 31.872 31.823 0.080 0.000 0.960 83 V HN 0.272 nan 8.190 nan 0.000 0.476 84 A N 4.734 127.614 122.820 0.100 0.000 2.456 84 A HA 0.694 5.013 4.320 -0.002 0.000 0.294 84 A C -1.334 176.197 177.584 -0.089 0.000 1.057 84 A CA -0.543 51.457 52.037 -0.062 0.000 0.623 84 A CB 1.028 19.870 19.000 -0.263 0.000 1.338 84 A HN 0.510 nan 8.150 nan 0.000 0.464 85 V N 1.043 120.846 119.914 -0.185 0.000 2.370 85 V HA 0.481 4.600 4.120 -0.002 0.000 0.283 85 V C -1.200 174.664 176.094 -0.383 0.000 1.023 85 V CA -0.177 62.007 62.300 -0.193 0.000 0.857 85 V CB 0.683 32.405 31.823 -0.168 0.000 0.985 85 V HN 0.654 nan 8.190 nan 0.000 0.443 86 Y N 4.340 124.568 120.300 -0.120 0.000 2.320 86 Y HA 0.609 5.158 4.550 -0.002 0.000 0.334 86 Y C -0.296 175.604 175.900 0.000 0.000 1.055 86 Y CA -0.343 57.799 58.100 0.071 0.000 1.143 86 Y CB 1.223 39.784 38.460 0.169 0.000 1.193 86 Y HN 0.532 nan 8.280 nan 0.000 0.477 87 Y N 1.554 122.183 120.300 0.549 0.000 2.468 87 Y HA 0.573 5.122 4.550 -0.001 0.000 0.342 87 Y C -0.057 176.026 175.900 0.307 0.000 1.021 87 Y CA -1.396 56.975 58.100 0.452 0.000 1.079 87 Y CB 1.485 40.261 38.460 0.526 0.000 1.226 87 Y HN 0.697 nan 8.280 nan 0.000 0.460 88 c N 1.450 120.067 118.600 0.029 0.000 2.456 88 c HA 0.814 5.383 4.570 -0.002 0.000 0.325 88 c C -0.758 173.040 174.090 -0.486 0.000 1.217 88 c CA -0.686 55.256 56.329 -0.646 0.000 1.687 88 c CB 1.127 42.911 42.510 -1.210 0.000 2.270 88 c HN 0.912 nan 8.230 nan 0.000 0.499 89 Q N 1.814 121.262 119.800 -0.587 0.000 2.359 89 Q HA 0.556 4.895 4.340 -0.002 0.000 0.274 89 Q C -1.429 174.338 176.000 -0.388 0.000 1.074 89 Q CA -0.158 55.257 55.803 -0.647 0.000 0.810 89 Q CB 2.238 30.346 28.738 -1.049 0.000 1.342 89 Q HN 0.932 nan 8.270 nan 0.000 0.427 90 Q N 1.960 121.592 119.800 -0.280 0.000 2.307 90 Q HA 0.310 4.649 4.340 -0.002 0.000 0.262 90 Q C -1.280 174.613 176.000 -0.178 0.000 0.961 90 Q CA -0.363 55.305 55.803 -0.225 0.000 0.882 90 Q CB 0.668 29.328 28.738 -0.129 0.000 1.264 90 Q HN 0.671 nan 8.270 nan 0.000 0.446 91 Y N 0.753 120.829 120.300 -0.373 0.000 2.699 91 Y HA 0.358 4.907 4.550 -0.002 0.000 0.282 91 Y C -0.037 175.636 175.900 -0.377 0.000 1.058 91 Y CA -1.103 56.395 58.100 -1.003 0.000 1.194 91 Y CB -0.166 37.585 38.460 -1.181 0.000 1.193 91 Y HN 0.734 nan 8.280 nan 0.000 0.562 92 Y N 2.110 122.245 120.300 -0.274 0.000 2.269 92 Y HA 0.181 4.730 4.550 -0.001 0.000 0.294 92 Y C 0.509 176.377 175.900 -0.054 0.000 1.120 92 Y CA 0.643 58.596 58.100 -0.245 0.000 1.159 92 Y CB 0.334 38.664 38.460 -0.218 0.000 1.024 92 Y HN 0.236 nan 8.280 nan 0.000 0.532 93 S N -0.522 115.283 115.700 0.177 0.000 2.540 93 S HA 0.425 4.894 4.470 -0.002 0.000 0.275 93 S C -0.452 174.324 174.600 0.293 0.000 1.123 93 S CA -0.454 57.839 58.200 0.155 0.000 0.907 93 S CB 1.193 64.443 63.200 0.082 0.000 1.081 93 S HN 0.339 nan 8.310 nan 0.000 0.476 94 T N 0.781 115.413 114.554 0.130 0.000 2.918 94 T HA 0.551 4.900 4.350 -0.002 0.000 0.302 94 T C -2.192 172.511 174.700 0.005 0.000 1.045 94 T CA -0.992 61.076 62.100 -0.053 0.000 1.114 94 T CB -0.200 68.545 68.868 -0.205 0.000 0.965 94 T HN 0.639 nan 8.240 nan 0.000 0.540 95 P HA 0.233 nan 4.420 nan 0.000 0.285 95 P C -0.835 176.534 177.300 0.116 0.000 1.259 95 P CA -0.736 62.336 63.100 -0.048 0.000 0.794 95 P CB 0.345 32.028 31.700 -0.029 0.000 0.940 96 Y N 0.818 121.157 120.300 0.065 0.000 2.717 96 Y HA 0.126 4.676 4.550 -0.001 0.000 0.330 96 Y C 1.498 177.455 175.900 0.095 0.000 1.217 96 Y CA -0.328 57.822 58.100 0.083 0.000 1.506 96 Y CB -0.305 38.218 38.460 0.105 0.000 1.268 96 Y HN 0.332 nan 8.280 nan 0.000 0.561 97 S N 2.536 118.372 115.700 0.227 0.000 2.568 97 S HA 0.825 5.294 4.470 -0.002 0.000 0.302 97 S C -1.055 173.614 174.600 0.115 0.000 1.082 97 S CA -0.901 57.412 58.200 0.188 0.000 1.009 97 S CB 1.741 65.016 63.200 0.126 0.000 1.069 97 S HN 0.275 nan 8.310 nan 0.000 0.500 98 F N 0.436 120.383 119.950 -0.004 0.000 2.523 98 F HA 0.728 5.253 4.527 -0.002 0.000 0.329 98 F C 1.154 176.984 175.800 0.051 0.000 1.061 98 F CA -0.205 57.791 58.000 -0.006 0.000 0.967 98 F CB 1.644 40.595 39.000 -0.083 0.000 1.218 98 F HN 0.947 nan 8.300 nan 0.000 0.480 99 G N 0.170 109.129 108.800 0.265 0.000 2.580 99 G HA2 0.212 4.171 3.960 -0.002 0.000 0.278 99 G HA3 0.212 4.171 3.960 -0.002 0.000 0.278 99 G C 0.059 175.164 174.900 0.341 0.000 1.212 99 G CA -0.433 44.799 45.100 0.219 0.000 0.939 99 G HN 0.660 nan 8.290 nan 0.000 0.513 100 Q N -0.288 119.657 119.800 0.241 0.000 2.444 100 Q HA 0.227 4.566 4.340 -0.002 0.000 0.206 100 Q C 1.086 177.221 176.000 0.225 0.000 0.948 100 Q CA 0.567 56.518 55.803 0.246 0.000 0.946 100 Q CB 0.253 29.081 28.738 0.149 0.000 1.027 100 Q HN 0.989 nan 8.270 nan 0.000 0.513 101 G N 0.826 109.685 108.800 0.099 0.000 2.719 101 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.686 101 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.686 101 G C -0.615 174.222 174.900 -0.104 0.000 1.201 101 G CA -0.703 44.199 45.100 -0.329 0.000 0.768 101 G HN 0.053 nan 8.290 nan 0.000 0.629 102 T N 2.511 117.016 114.554 -0.081 0.000 2.847 102 T HA 0.471 4.820 4.350 -0.002 0.000 0.291 102 T C 0.249 174.987 174.700 0.063 0.000 0.998 102 T CA -0.636 61.490 62.100 0.044 0.000 0.967 102 T CB 1.539 70.480 68.868 0.122 0.000 0.954 102 T HN 0.696 nan 8.240 nan 0.000 0.441 103 K N 3.615 124.044 120.400 0.048 0.000 2.312 103 K HA 0.380 4.699 4.320 -0.002 0.000 0.287 103 K C -0.830 175.833 176.600 0.104 0.000 1.062 103 K CA -0.655 55.671 56.287 0.066 0.000 0.934 103 K CB 0.425 32.949 32.500 0.040 0.000 1.027 103 K HN 0.332 nan 8.250 nan 0.000 0.478 104 L N 4.387 125.712 121.223 0.169 0.000 2.307 104 L HA 0.389 4.728 4.340 -0.002 0.000 0.284 104 L C -1.138 175.803 176.870 0.118 0.000 1.023 104 L CA 0.188 55.122 54.840 0.157 0.000 0.810 104 L CB 1.388 43.601 42.059 0.257 0.000 1.231 104 L HN 0.716 nan 8.230 nan 0.000 0.423 105 E N 3.732 123.974 120.200 0.070 0.000 2.416 105 E HA 0.519 4.868 4.350 -0.002 0.000 0.273 105 E C -1.339 175.281 176.600 0.034 0.000 0.935 105 E CA -0.921 55.511 56.400 0.053 0.000 0.784 105 E CB 2.594 32.318 29.700 0.040 0.000 1.301 105 E HN 0.609 nan 8.360 nan 0.000 0.454 106 I N -1.030 119.557 120.570 0.028 0.000 2.359 106 I HA 0.342 4.511 4.170 -0.002 0.000 0.294 106 I C -0.485 175.638 176.117 0.010 0.000 0.987 106 I CA -0.341 60.967 61.300 0.014 0.000 1.225 106 I CB 1.198 39.206 38.000 0.013 0.000 1.366 106 I HN 0.322 nan 8.210 nan 0.000 0.466 107 K N 7.439 127.841 120.400 0.003 0.000 2.338 107 K HA 0.321 4.641 4.320 -0.002 0.000 0.290 107 K C -0.193 176.408 176.600 0.001 0.000 1.069 107 K CA -0.349 55.939 56.287 0.002 0.000 0.941 107 K CB 0.488 32.987 32.500 -0.003 0.000 1.023 107 K HN 0.766 nan 8.250 nan 0.000 0.477 108 R N 0.000 120.502 120.500 0.003 0.000 2.786 108 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 108 R CA 0.000 56.102 56.100 0.003 0.000 0.921 108 R CB 0.000 30.303 30.300 0.005 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535