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 1wtl_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIT NYVNWFQQRP GQAPKVLIYG DATA SEQUENCE ASILETGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcQQ YDTLPLTFGG DATA SEQUENCE GTKVDIKR 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 0.843 121.422 120.570 0.015 0.000 2.362 2 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 2 I C -0.939 175.190 176.117 0.020 0.000 0.994 2 I CA -0.685 60.624 61.300 0.016 0.000 1.158 2 I CB 1.517 39.523 38.000 0.009 0.000 1.315 2 I HN 0.114 nan 8.210 nan 0.000 0.451 3 Q N 6.177 125.994 119.800 0.028 0.000 2.290 3 Q HA 0.530 4.870 4.340 -0.001 0.000 0.259 3 Q C -0.782 175.243 176.000 0.042 0.000 0.941 3 Q CA -0.269 55.556 55.803 0.037 0.000 0.912 3 Q CB 1.798 30.560 28.738 0.039 0.000 1.244 3 Q HN 0.433 nan 8.270 nan 0.000 0.441 4 M N 2.591 122.218 119.600 0.044 0.000 2.101 4 M HA 0.352 4.831 4.480 -0.001 0.000 0.340 4 M C -0.644 175.702 176.300 0.076 0.000 1.057 4 M CA -0.483 54.844 55.300 0.045 0.000 0.984 4 M CB 0.847 33.447 32.600 -0.001 0.000 1.560 4 M HN 0.480 nan 8.290 nan 0.000 0.435 5 T N 1.499 116.106 114.554 0.089 0.000 2.749 5 T HA 0.557 4.906 4.350 -0.001 0.000 0.287 5 T C -0.256 174.520 174.700 0.126 0.000 0.970 5 T CA -0.743 61.417 62.100 0.099 0.000 0.980 5 T CB 1.898 70.816 68.868 0.083 0.000 0.924 5 T HN 0.635 nan 8.240 nan 0.000 0.456 6 Q N 1.957 121.840 119.800 0.139 0.000 2.337 6 Q HA 0.612 4.952 4.340 -0.001 0.000 0.266 6 Q C -1.057 175.036 176.000 0.155 0.000 1.023 6 Q CA -0.622 55.288 55.803 0.178 0.000 0.829 6 Q CB 1.580 30.438 28.738 0.200 0.000 1.306 6 Q HN 0.785 nan 8.270 nan 0.000 0.449 7 S N 3.837 119.635 115.700 0.164 0.000 2.546 7 S HA 0.720 5.190 4.470 -0.001 0.000 0.274 7 S C -2.746 171.928 174.600 0.124 0.000 1.121 7 S CA -1.391 56.883 58.200 0.124 0.000 0.887 7 S CB 1.520 64.780 63.200 0.099 0.000 1.094 7 S HN 0.502 nan 8.310 nan 0.000 0.474 8 P HA 0.286 nan 4.420 nan 0.000 0.279 8 P C 0.486 177.837 177.300 0.085 0.000 1.282 8 P CA -0.390 62.756 63.100 0.077 0.000 0.788 8 P CB 0.390 32.125 31.700 0.059 0.000 1.139 9 S N -2.649 113.094 115.700 0.071 0.000 2.486 9 S HA 0.193 4.662 4.470 -0.001 0.000 0.220 9 S C 0.642 175.277 174.600 0.058 0.000 1.011 9 S CA 0.286 58.526 58.200 0.068 0.000 0.921 9 S CB -0.222 63.016 63.200 0.063 0.000 0.785 9 S HN 0.344 nan 8.310 nan 0.000 0.517 10 S N 1.075 116.808 115.700 0.056 0.000 2.556 10 S HA 0.756 5.225 4.470 -0.001 0.000 0.271 10 S C -1.554 173.076 174.600 0.050 0.000 1.135 10 S CA -0.854 57.378 58.200 0.053 0.000 0.858 10 S CB 1.936 65.162 63.200 0.044 0.000 1.114 10 S HN 0.599 nan 8.310 nan 0.000 0.468 11 L N 0.959 122.214 121.223 0.052 0.000 2.556 11 L HA 0.891 5.230 4.340 -0.001 0.000 0.257 11 L C -1.332 175.562 176.870 0.040 0.000 0.955 11 L CA -0.503 54.361 54.840 0.040 0.000 0.850 11 L CB 1.663 43.742 42.059 0.033 0.000 1.398 11 L HN 0.774 nan 8.230 nan 0.000 0.412 12 S N 2.288 118.005 115.700 0.028 0.000 2.521 12 S HA 1.013 5.482 4.470 -0.001 0.000 0.295 12 S C -0.536 174.074 174.600 0.016 0.000 1.098 12 S CA 0.215 58.431 58.200 0.027 0.000 0.999 12 S CB 2.063 65.279 63.200 0.027 0.000 1.034 12 S HN 1.667 nan 8.310 nan 0.000 0.483 13 A N 2.237 125.065 122.820 0.013 0.000 2.535 13 A HA 0.936 5.255 4.320 -0.001 0.000 0.296 13 A C -0.466 177.119 177.584 0.000 0.000 1.248 13 A CA -0.854 51.183 52.037 -0.000 0.000 0.686 13 A CB 1.069 20.061 19.000 -0.013 0.000 1.315 13 A HN 0.854 nan 8.150 nan 0.000 0.460 14 S N -1.031 114.664 115.700 -0.009 0.000 2.648 14 S HA 0.591 5.060 4.470 -0.001 0.000 0.305 14 S C -0.257 174.333 174.600 -0.017 0.000 1.094 14 S CA -0.483 57.712 58.200 -0.009 0.000 0.983 14 S CB 1.622 64.815 63.200 -0.011 0.000 1.101 14 S HN 0.740 nan 8.310 nan 0.000 0.514 15 V N 1.845 121.751 119.914 -0.014 0.000 2.763 15 V HA 0.356 4.475 4.120 -0.001 0.000 0.306 15 V C 1.495 177.567 176.094 -0.036 0.000 1.059 15 V CA 1.638 63.925 62.300 -0.023 0.000 1.138 15 V CB 0.279 32.094 31.823 -0.013 0.000 0.940 15 V HN 1.302 nan 8.190 nan 0.000 0.489 16 G N 3.187 111.955 108.800 -0.052 0.000 2.176 16 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.253 16 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.253 16 G C -0.016 174.843 174.900 -0.068 0.000 0.979 16 G CA 0.151 45.214 45.100 -0.061 0.000 0.641 16 G HN 0.678 nan 8.290 nan 0.000 0.530 17 D N -0.112 120.248 120.400 -0.067 0.000 2.329 17 D HA 0.473 5.113 4.640 -0.001 0.000 0.246 17 D C 0.851 177.092 176.300 -0.098 0.000 1.111 17 D CA -0.297 53.661 54.000 -0.069 0.000 0.941 17 D CB 0.741 41.508 40.800 -0.055 0.000 1.169 17 D HN 0.448 nan 8.370 nan 0.000 0.441 18 R N 0.633 121.075 120.500 -0.098 0.000 2.349 18 R HA 0.475 4.814 4.340 -0.001 0.000 0.299 18 R C -1.412 174.814 176.300 -0.124 0.000 1.027 18 R CA -0.532 55.492 56.100 -0.127 0.000 0.958 18 R CB 0.691 30.920 30.300 -0.118 0.000 1.047 18 R HN 0.136 nan 8.270 nan 0.000 0.468 19 V N 3.877 123.691 119.914 -0.167 0.000 2.444 19 V HA 0.333 4.453 4.120 -0.001 0.000 0.294 19 V C -0.389 175.590 176.094 -0.191 0.000 1.022 19 V CA -0.672 61.534 62.300 -0.156 0.000 0.850 19 V CB 1.826 33.553 31.823 -0.160 0.000 0.992 19 V HN 0.985 nan 8.190 nan 0.000 0.426 20 T N 3.523 118.001 114.554 -0.127 0.000 2.809 20 T HA 0.796 5.146 4.350 -0.001 0.000 0.284 20 T C -0.770 173.907 174.700 -0.040 0.000 0.992 20 T CA -0.472 61.561 62.100 -0.113 0.000 0.957 20 T CB 1.152 69.971 68.868 -0.083 0.000 0.942 20 T HN 0.340 nan 8.240 nan 0.000 0.439 21 I N 3.629 124.185 120.570 -0.024 0.000 2.474 21 I HA 0.526 4.695 4.170 -0.001 0.000 0.294 21 I C 0.472 176.699 176.117 0.184 0.000 1.005 21 I CA -0.844 60.511 61.300 0.090 0.000 1.113 21 I CB 2.428 40.502 38.000 0.125 0.000 1.289 21 I HN 0.907 nan 8.210 nan 0.000 0.436 22 T N 1.348 116.067 114.554 0.274 0.000 2.924 22 T HA 0.650 4.999 4.350 -0.001 0.000 0.291 22 T C -0.802 174.167 174.700 0.448 0.000 1.045 22 T CA -0.689 61.622 62.100 0.351 0.000 1.015 22 T CB 1.794 70.782 68.868 0.201 0.000 1.103 22 T HN 0.566 nan 8.240 nan 0.000 0.496 23 c N 1.312 120.189 118.600 0.461 0.000 2.535 23 c HA 0.698 5.267 4.570 -0.001 0.000 0.319 23 c C -0.137 174.131 174.090 0.297 0.000 1.171 23 c CA -0.822 55.700 56.329 0.322 0.000 1.394 23 c CB 1.142 43.739 42.510 0.145 0.000 1.990 23 c HN 0.907 nan 8.230 nan 0.000 0.466 24 R N 2.049 122.667 120.500 0.198 0.000 2.480 24 R HA 0.712 5.051 4.340 -0.001 0.000 0.306 24 R C -0.519 175.865 176.300 0.139 0.000 0.958 24 R CA -0.188 56.004 56.100 0.153 0.000 0.861 24 R CB 1.860 32.216 30.300 0.094 0.000 1.171 24 R HN 0.807 nan 8.270 nan 0.000 0.445 25 A N 1.595 124.514 122.820 0.165 0.000 2.306 25 A HA 0.281 4.600 4.320 -0.001 0.000 0.314 25 A C 0.889 178.523 177.584 0.083 0.000 1.164 25 A CA -0.487 51.629 52.037 0.130 0.000 0.822 25 A CB 1.365 20.481 19.000 0.193 0.000 1.130 25 A HN 0.768 nan 8.150 nan 0.000 0.496 26 S N 0.045 115.782 115.700 0.061 0.000 2.419 26 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 26 S C 0.892 175.516 174.600 0.039 0.000 1.019 26 S CA 1.827 60.053 58.200 0.044 0.000 0.982 26 S CB -0.292 62.930 63.200 0.036 0.000 0.789 26 S HN 0.867 nan 8.310 nan 0.000 0.490 27 Q N -0.640 119.188 119.800 0.047 0.000 2.648 27 Q HA 0.336 4.676 4.340 -0.001 0.000 0.300 27 Q C -1.845 174.188 176.000 0.054 0.000 0.954 27 Q CA -0.960 54.867 55.803 0.040 0.000 0.757 27 Q CB 0.479 29.236 28.738 0.032 0.000 1.482 27 Q HN -0.120 nan 8.270 nan 0.000 0.437 28 D N 1.596 122.022 120.400 0.042 0.000 2.426 28 D HA 0.074 4.714 4.640 -0.001 0.000 0.261 28 D C 0.548 176.890 176.300 0.070 0.000 1.245 28 D CA 0.329 54.357 54.000 0.047 0.000 0.917 28 D CB 0.479 41.294 40.800 0.025 0.000 1.123 28 D HN 0.573 nan 8.370 nan 0.000 0.508 29 I N 0.360 120.998 120.570 0.113 0.000 3.974 29 I HA 0.093 4.262 4.170 -0.001 0.000 0.334 29 I C 0.819 176.939 176.117 0.006 0.000 1.437 29 I CA -0.578 60.778 61.300 0.094 0.000 1.113 29 I CB 0.002 38.031 38.000 0.049 0.000 1.063 29 I HN 0.265 nan 8.210 nan 0.000 0.400 30 T N 2.526 117.078 114.554 -0.003 0.000 13.950 30 T HA -0.325 4.024 4.350 -0.001 0.000 0.419 30 T C 0.802 175.459 174.700 -0.071 0.000 1.441 30 T CA 1.877 63.889 62.100 -0.147 0.000 2.339 30 T CB -1.287 67.313 68.868 -0.447 0.000 2.770 30 T HN 0.770 nan 8.240 nan 0.000 0.374 31 N N 1.256 119.717 118.700 -0.399 0.000 2.475 31 N HA 0.113 4.852 4.740 -0.001 0.000 0.272 31 N C -0.843 174.424 175.510 -0.406 0.000 1.482 31 N CA -0.403 52.520 53.050 -0.211 0.000 0.863 31 N CB -0.127 38.309 38.487 -0.086 0.000 1.400 31 N HN 0.802 nan 8.380 nan 0.000 0.489 32 Y N 0.773 120.832 120.300 -0.402 0.000 2.826 32 Y HA 0.394 4.943 4.550 -0.001 0.000 0.371 32 Y C 0.007 175.347 175.900 -0.933 0.000 1.252 32 Y CA -0.711 56.832 58.100 -0.928 0.000 1.813 32 Y CB 0.492 38.388 38.460 -0.940 0.000 1.913 32 Y HN -0.106 nan 8.280 nan 0.000 0.447 33 V N 1.194 120.825 119.914 -0.471 0.000 2.638 33 V HA 0.301 4.421 4.120 -0.001 0.000 0.306 33 V C -0.559 175.456 176.094 -0.132 0.000 1.052 33 V CA -1.186 60.836 62.300 -0.464 0.000 0.885 33 V CB 1.885 33.107 31.823 -1.002 0.000 0.999 33 V HN 0.432 nan 8.190 nan 0.000 0.424 34 N N 2.568 121.149 118.700 -0.199 0.000 2.443 34 N HA 0.489 5.229 4.740 -0.001 0.000 0.295 34 N C -1.333 173.851 175.510 -0.542 0.000 1.076 34 N CA -0.308 52.549 53.050 -0.320 0.000 0.919 34 N CB 2.012 40.184 38.487 -0.525 0.000 1.176 34 N HN 0.690 nan 8.380 nan 0.000 0.487 35 W N 1.857 122.909 121.300 -0.414 0.000 2.471 35 W HA 0.465 5.124 4.660 -0.001 0.000 0.318 35 W C -0.654 175.563 176.519 -0.503 0.000 1.034 35 W CA -0.619 56.505 57.345 -0.368 0.000 1.224 35 W CB 0.849 30.116 29.460 -0.321 0.000 1.335 35 W HN 0.346 nan 8.180 nan 0.000 0.452 36 F N 1.883 121.925 119.950 0.153 0.000 2.492 36 F HA 0.394 4.921 4.527 -0.001 0.000 0.327 36 F C 0.253 176.066 175.800 0.021 0.000 1.079 36 F CA -1.105 56.961 58.000 0.110 0.000 0.967 36 F CB 1.850 40.984 39.000 0.223 0.000 1.169 36 F HN 0.142 nan 8.300 nan 0.000 0.472 37 Q N 2.807 122.681 119.800 0.124 0.000 2.316 37 Q HA 0.345 4.684 4.340 -0.001 0.000 0.264 37 Q C -1.414 174.536 176.000 -0.084 0.000 0.987 37 Q CA -0.728 54.937 55.803 -0.230 0.000 0.852 37 Q CB 1.837 30.404 28.738 -0.286 0.000 1.287 37 Q HN 0.766 nan 8.270 nan 0.000 0.448 38 Q N 4.601 124.311 119.800 -0.149 0.000 2.337 38 Q HA 0.342 4.681 4.340 -0.001 0.000 0.264 38 Q C -1.141 174.817 176.000 -0.071 0.000 1.007 38 Q CA -0.529 55.252 55.803 -0.036 0.000 0.727 38 Q CB 1.147 29.939 28.738 0.091 0.000 1.256 38 Q HN 0.631 nan 8.270 nan 0.000 0.467 39 R N 3.174 123.645 120.500 -0.049 0.000 2.615 39 R HA 0.355 4.694 4.340 -0.001 0.000 0.270 39 R C -2.248 174.045 176.300 -0.012 0.000 1.081 39 R CA -1.759 54.325 56.100 -0.026 0.000 1.154 39 R CB 0.080 30.377 30.300 -0.006 0.000 1.063 39 R HN 0.473 nan 8.270 nan 0.000 0.519 40 P HA -0.063 nan 4.420 nan 0.000 0.264 40 P C 0.612 177.909 177.300 -0.005 0.000 1.193 40 P CA 0.733 63.833 63.100 0.000 0.000 0.763 40 P CB 0.470 32.174 31.700 0.007 0.000 0.810 41 G N 1.705 110.498 108.800 -0.012 0.000 2.184 41 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.264 41 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.264 41 G C 0.140 175.026 174.900 -0.024 0.000 0.975 41 G CA 0.020 45.109 45.100 -0.018 0.000 0.642 41 G HN 0.614 nan 8.290 nan 0.000 0.536 42 Q N -0.177 119.609 119.800 -0.023 0.000 2.194 42 Q HA 0.730 5.069 4.340 -0.001 0.000 0.245 42 Q C 0.301 176.273 176.000 -0.046 0.000 0.993 42 Q CA -0.248 55.539 55.803 -0.027 0.000 0.930 42 Q CB 1.601 30.330 28.738 -0.015 0.000 1.238 42 Q HN 0.654 nan 8.270 nan 0.000 0.486 43 A N 1.412 124.202 122.820 -0.049 0.000 2.304 43 A HA 0.535 4.855 4.320 -0.001 0.000 0.301 43 A C -2.304 175.245 177.584 -0.059 0.000 1.132 43 A CA -1.498 50.490 52.037 -0.080 0.000 0.819 43 A CB -0.127 18.830 19.000 -0.072 0.000 1.094 43 A HN 0.371 nan 8.150 nan 0.000 0.492 44 P HA 0.096 nan 4.420 nan 0.000 0.264 44 P C -0.678 176.695 177.300 0.121 0.000 1.183 44 P CA 0.343 63.403 63.100 -0.066 0.000 0.763 44 P CB 0.321 31.747 31.700 -0.457 0.000 0.807 45 K N 3.025 123.588 120.400 0.273 0.000 2.358 45 K HA 0.321 4.640 4.320 -0.001 0.000 0.260 45 K C -0.936 175.848 176.600 0.307 0.000 0.956 45 K CA -0.824 55.610 56.287 0.246 0.000 0.834 45 K CB 0.944 33.503 32.500 0.098 0.000 1.102 45 K HN 0.070 nan 8.250 nan 0.000 0.431 46 V N 6.883 126.931 119.914 0.223 0.000 2.475 46 V HA -0.083 4.037 4.120 -0.001 0.000 0.292 46 V C 1.214 177.280 176.094 -0.047 0.000 1.003 46 V CA 0.583 62.831 62.300 -0.086 0.000 1.120 46 V CB 0.135 31.926 31.823 -0.053 0.000 0.937 46 V HN 0.879 nan 8.190 nan 0.000 0.476 47 L N 5.229 126.398 121.223 -0.091 0.000 2.347 47 L HA 0.379 4.718 4.340 -0.001 0.000 0.196 47 L C 0.245 177.155 176.870 0.067 0.000 1.072 47 L CA 0.719 55.547 54.840 -0.021 0.000 0.817 47 L CB 0.311 42.320 42.059 -0.083 0.000 1.029 47 L HN 0.445 nan 8.230 nan 0.000 0.478 48 I N -0.898 119.723 120.570 0.084 0.000 2.582 48 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 48 I C -1.023 175.163 176.117 0.115 0.000 1.066 48 I CA -0.616 60.762 61.300 0.131 0.000 1.053 48 I CB 2.057 40.225 38.000 0.280 0.000 1.241 48 I HN -0.034 nan 8.210 nan 0.000 0.421 49 Y N 2.437 122.757 120.300 0.033 0.000 2.576 49 Y HA 0.759 5.309 4.550 -0.001 0.000 0.346 49 Y C 0.722 176.705 175.900 0.138 0.000 1.018 49 Y CA -1.249 56.870 58.100 0.032 0.000 1.050 49 Y CB 1.666 40.091 38.460 -0.058 0.000 1.280 49 Y HN 0.775 nan 8.280 nan 0.000 0.474 50 G N 0.825 109.858 108.800 0.387 0.000 2.225 50 G HA2 0.018 3.978 3.960 -0.001 0.000 0.267 50 G HA3 0.018 3.978 3.960 -0.001 0.000 0.267 50 G C 0.972 175.918 174.900 0.078 0.000 1.024 50 G CA 1.358 46.596 45.100 0.229 0.000 0.784 50 G HN 2.358 nan 8.290 nan 0.000 0.507 51 A N -2.430 120.444 122.820 0.089 0.000 3.925 51 A HA -0.137 4.182 4.320 -0.001 0.000 0.247 51 A C 2.250 179.968 177.584 0.223 0.000 0.630 51 A CA 3.248 55.367 52.037 0.137 0.000 1.174 51 A CB -1.815 17.289 19.000 0.174 0.000 1.222 51 A HN 2.476 nan 8.150 nan 0.000 0.676 52 S N -1.643 114.118 115.700 0.101 0.000 2.847 52 S HA 0.583 5.052 4.470 -0.001 0.000 0.254 52 S C 0.039 174.624 174.600 -0.024 0.000 1.039 52 S CA 0.365 58.610 58.200 0.075 0.000 1.113 52 S CB -0.240 63.000 63.200 0.067 0.000 1.092 52 S HN 0.750 nan 8.310 nan 0.000 0.620 53 I N 3.083 123.557 120.570 -0.160 0.000 2.312 53 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 53 I C -0.446 175.505 176.117 -0.277 0.000 1.031 53 I CA -0.777 60.325 61.300 -0.329 0.000 1.293 53 I CB 1.089 38.670 38.000 -0.698 0.000 1.403 53 I HN 0.166 nan 8.210 nan 0.000 0.484 54 L N 6.887 128.049 121.223 -0.101 0.000 2.367 54 L HA 0.243 4.582 4.340 -0.001 0.000 0.275 54 L C 0.484 177.380 176.870 0.043 0.000 1.129 54 L CA 0.137 54.984 54.840 0.013 0.000 0.839 54 L CB 0.294 42.387 42.059 0.057 0.000 1.133 54 L HN 0.447 nan 8.230 nan 0.000 0.453 55 E N 2.314 122.584 120.200 0.116 0.000 2.384 55 E HA 0.007 4.356 4.350 -0.001 0.000 0.266 55 E C -0.414 176.259 176.600 0.123 0.000 1.012 55 E CA 0.078 56.586 56.400 0.181 0.000 0.901 55 E CB 0.625 30.419 29.700 0.156 0.000 0.967 55 E HN 0.610 nan 8.360 nan 0.000 0.435 56 T N 2.671 117.297 114.554 0.120 0.000 2.849 56 T HA 0.199 4.548 4.350 -0.001 0.000 0.289 56 T C 0.944 175.691 174.700 0.080 0.000 1.010 56 T CA 1.680 63.833 62.100 0.089 0.000 1.161 56 T CB -0.175 68.740 68.868 0.079 0.000 0.989 56 T HN 0.653 nan 8.240 nan 0.000 0.523 57 G N 3.010 111.856 108.800 0.076 0.000 2.136 57 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.242 57 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.242 57 G C 0.094 175.053 174.900 0.099 0.000 0.989 57 G CA 0.022 45.168 45.100 0.077 0.000 0.682 57 G HN 0.829 nan 8.290 nan 0.000 0.522 58 V N 1.659 121.644 119.914 0.117 0.000 2.427 58 V HA 0.491 4.611 4.120 -0.001 0.000 0.286 58 V C -1.372 174.857 176.094 0.225 0.000 1.034 58 V CA -1.671 60.730 62.300 0.168 0.000 0.893 58 V CB 1.579 33.482 31.823 0.133 0.000 0.982 58 V HN 0.153 nan 8.190 nan 0.000 0.452 59 P HA 0.020 nan 4.420 nan 0.000 0.264 59 P C 0.725 178.127 177.300 0.170 0.000 1.179 59 P CA 0.167 63.397 63.100 0.217 0.000 0.763 59 P CB 0.373 32.201 31.700 0.212 0.000 0.806 60 S N 2.154 117.888 115.700 0.057 0.000 2.603 60 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 60 S C 1.393 175.958 174.600 -0.058 0.000 0.972 60 S CA -0.045 58.169 58.200 0.023 0.000 0.935 60 S CB -0.590 62.610 63.200 -0.001 0.000 0.769 60 S HN 0.549 nan 8.310 nan 0.000 0.536 61 R N 0.476 120.879 120.500 -0.160 0.000 2.235 61 R HA 0.087 4.427 4.340 -0.001 0.000 0.213 61 R C -0.524 175.511 176.300 -0.442 0.000 1.059 61 R CA 0.325 56.221 56.100 -0.341 0.000 0.997 61 R CB -0.588 29.429 30.300 -0.471 0.000 0.884 61 R HN 0.430 nan 8.270 nan 0.000 0.462 62 F N 2.353 122.230 119.950 -0.122 0.000 2.410 62 F HA 0.303 4.829 4.527 -0.001 0.000 0.348 62 F C 0.663 176.356 175.800 -0.178 0.000 1.106 62 F CA -0.371 57.508 58.000 -0.203 0.000 1.163 62 F CB 1.493 40.515 39.000 0.037 0.000 1.129 62 F HN 0.065 nan 8.300 nan 0.000 0.516 63 S N 1.329 116.933 115.700 -0.160 0.000 2.579 63 S HA 0.954 5.424 4.470 -0.001 0.000 0.272 63 S C -0.754 173.773 174.600 -0.121 0.000 1.141 63 S CA -0.692 57.456 58.200 -0.087 0.000 0.843 63 S CB 1.853 64.996 63.200 -0.095 0.000 1.122 63 S HN 0.992 nan 8.310 nan 0.000 0.468 64 G N 0.126 108.935 108.800 0.014 0.000 2.660 64 G HA2 0.795 4.754 3.960 -0.001 0.000 0.294 64 G HA3 0.795 4.754 3.960 -0.001 0.000 0.294 64 G C -0.819 174.165 174.900 0.140 0.000 1.369 64 G CA -0.291 44.868 45.100 0.098 0.000 0.912 64 G HN 1.743 nan 8.290 nan 0.000 0.479 65 S N -1.253 114.579 115.700 0.219 0.000 2.727 65 S HA 0.944 5.413 4.470 -0.001 0.000 0.278 65 S C 0.074 174.832 174.600 0.263 0.000 1.186 65 S CA 0.222 58.531 58.200 0.182 0.000 0.836 65 S CB 1.358 64.602 63.200 0.074 0.000 1.186 65 S HN 2.756 nan 8.310 nan 0.000 0.499 66 G N -0.291 108.576 108.800 0.112 0.000 2.661 66 G HA2 0.371 4.330 3.960 -0.001 0.000 0.685 66 G HA3 0.371 4.330 3.960 -0.001 0.000 0.685 66 G C -0.556 174.295 174.900 -0.082 0.000 1.298 66 G CA -0.220 44.831 45.100 -0.082 0.000 0.855 66 G HN 1.606 nan 8.290 nan 0.000 0.560 67 S N -0.951 114.533 115.700 -0.359 0.000 2.565 67 S HA 0.897 5.366 4.470 -0.001 0.000 0.269 67 S C 0.874 175.256 174.600 -0.364 0.000 1.153 67 S CA 1.332 59.419 58.200 -0.189 0.000 0.835 67 S CB 1.198 64.358 63.200 -0.067 0.000 1.122 67 S HN 2.913 nan 8.310 nan 0.000 0.462 68 G N 1.883 110.620 108.800 -0.105 0.000 2.866 68 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.274 68 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.274 68 G C 0.799 175.666 174.900 -0.054 0.000 1.413 68 G CA 1.373 46.421 45.100 -0.086 0.000 0.997 68 G HN 1.656 nan 8.290 nan 0.000 0.559 69 T N -2.105 112.333 114.554 -0.193 0.000 2.975 69 T HA 0.484 4.833 4.350 -0.001 0.000 0.261 69 T C 0.089 174.684 174.700 -0.175 0.000 0.984 69 T CA 1.139 63.198 62.100 -0.068 0.000 0.911 69 T CB 0.818 69.672 68.868 -0.024 0.000 1.127 69 T HN 0.432 nan 8.240 nan 0.000 0.514 70 D N 0.820 120.922 120.400 -0.497 0.000 2.440 70 D HA 0.589 5.228 4.640 -0.001 0.000 0.239 70 D C -1.439 174.470 176.300 -0.652 0.000 1.084 70 D CA -0.337 53.448 54.000 -0.358 0.000 0.843 70 D CB 0.985 41.662 40.800 -0.204 0.000 1.097 70 D HN 0.222 nan 8.370 nan 0.000 0.531 71 F N 0.744 120.783 119.950 0.148 0.000 2.532 71 F HA 0.559 5.086 4.527 -0.001 0.000 0.321 71 F C 0.426 176.457 175.800 0.385 0.000 1.089 71 F CA -0.782 57.375 58.000 0.261 0.000 0.926 71 F CB 2.234 41.403 39.000 0.282 0.000 1.168 71 F HN -0.012 nan 8.300 nan 0.000 0.459 72 T N 2.828 117.682 114.554 0.501 0.000 2.824 72 T HA 0.426 4.775 4.350 -0.001 0.000 0.282 72 T C -1.533 173.214 174.700 0.078 0.000 0.993 72 T CA -0.498 61.765 62.100 0.271 0.000 0.967 72 T CB 1.108 70.030 68.868 0.089 0.000 0.960 72 T HN 0.440 nan 8.240 nan 0.000 0.441 73 F N 2.606 122.258 119.950 -0.497 0.000 2.449 73 F HA 0.569 5.095 4.527 -0.001 0.000 0.342 73 F C -0.280 175.243 175.800 -0.462 0.000 1.127 73 F CA -0.342 57.090 58.000 -0.947 0.000 0.975 73 F CB 1.219 39.048 39.000 -1.952 0.000 1.146 73 F HN 0.422 nan 8.300 nan 0.000 0.444 74 T N 7.413 121.447 114.554 -0.866 0.000 2.829 74 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 74 T C -0.316 173.894 174.700 -0.816 0.000 0.999 74 T CA -0.481 61.227 62.100 -0.654 0.000 0.983 74 T CB 1.439 70.088 68.868 -0.365 0.000 0.968 74 T HN 0.417 nan 8.240 nan 0.000 0.446 75 I N 2.558 122.752 120.570 -0.627 0.000 2.330 75 I HA 0.191 4.360 4.170 -0.001 0.000 0.286 75 I C 1.461 177.342 176.117 -0.394 0.000 1.025 75 I CA -0.313 60.652 61.300 -0.558 0.000 1.197 75 I CB 1.476 39.212 38.000 -0.439 0.000 1.358 75 I HN 0.644 nan 8.210 nan 0.000 0.467 76 S N 3.089 118.570 115.700 -0.366 0.000 2.380 76 S HA -0.169 4.300 4.470 -0.001 0.000 0.229 76 S C 0.917 175.393 174.600 -0.207 0.000 1.043 76 S CA 1.586 59.632 58.200 -0.257 0.000 1.038 76 S CB 0.001 63.059 63.200 -0.237 0.000 0.872 76 S HN 0.696 nan 8.310 nan 0.000 0.456 77 S N 0.194 115.754 115.700 -0.232 0.000 2.446 77 S HA 0.323 4.793 4.470 -0.001 0.000 0.230 77 S C -0.834 173.652 174.600 -0.189 0.000 1.051 77 S CA -0.673 57.422 58.200 -0.174 0.000 1.113 77 S CB 0.185 63.300 63.200 -0.141 0.000 1.184 77 S HN 0.347 nan 8.310 nan 0.000 0.435 78 L N 4.366 125.496 121.223 -0.154 0.000 2.559 78 L HA 0.206 4.545 4.340 -0.001 0.000 0.282 78 L C -0.246 176.577 176.870 -0.078 0.000 1.232 78 L CA 0.613 55.382 54.840 -0.117 0.000 0.885 78 L CB 0.495 42.510 42.059 -0.073 0.000 1.131 78 L HN 0.686 nan 8.230 nan 0.000 0.498 79 Q N 5.483 125.252 119.800 -0.051 0.000 2.387 79 Q HA 0.347 4.687 4.340 -0.001 0.000 0.273 79 Q C -1.752 174.267 176.000 0.032 0.000 1.089 79 Q CA -1.993 53.799 55.803 -0.017 0.000 0.824 79 Q CB 1.386 30.108 28.738 -0.027 0.000 1.367 79 Q HN 0.346 nan 8.270 nan 0.000 0.443 80 P HA -0.184 nan 4.420 nan 0.000 0.218 80 P C 0.225 177.568 177.300 0.073 0.000 1.146 80 P CA 1.402 64.530 63.100 0.047 0.000 0.813 80 P CB 0.500 32.219 31.700 0.033 0.000 0.778 81 E N -0.381 119.871 120.200 0.088 0.000 2.285 81 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 81 E C 1.286 177.992 176.600 0.178 0.000 0.997 81 E CA 0.675 57.145 56.400 0.117 0.000 0.845 81 E CB -0.692 29.089 29.700 0.134 0.000 0.782 81 E HN 0.294 nan 8.360 nan 0.000 0.491 82 D N 0.525 121.054 120.400 0.215 0.000 2.378 82 D HA -0.031 4.608 4.640 -0.001 0.000 0.227 82 D C 0.161 176.664 176.300 0.339 0.000 1.012 82 D CA 0.308 54.520 54.000 0.355 0.000 0.905 82 D CB -0.188 40.821 40.800 0.348 0.000 0.895 82 D HN 0.253 nan 8.370 nan 0.000 0.532 83 I N 1.153 121.849 120.570 0.210 0.000 2.741 83 I HA 0.129 4.299 4.170 -0.001 0.000 0.288 83 I C 0.808 177.015 176.117 0.149 0.000 1.192 83 I CA 0.385 61.788 61.300 0.172 0.000 1.426 83 I CB 0.220 38.282 38.000 0.104 0.000 1.367 83 I HN -0.032 nan 8.210 nan 0.000 0.563 84 A N 4.157 127.064 122.820 0.146 0.000 2.323 84 A HA 0.489 4.809 4.320 -0.001 0.000 0.293 84 A C -0.762 176.806 177.584 -0.027 0.000 0.991 84 A CA -0.808 51.218 52.037 -0.017 0.000 0.559 84 A CB 0.265 19.125 19.000 -0.233 0.000 1.486 84 A HN 0.440 nan 8.150 nan 0.000 0.577 85 T N 1.227 115.669 114.554 -0.186 0.000 2.771 85 T HA 0.628 4.978 4.350 -0.001 0.000 0.281 85 T C -1.122 173.317 174.700 -0.435 0.000 0.982 85 T CA 0.243 62.227 62.100 -0.194 0.000 0.978 85 T CB 0.260 69.023 68.868 -0.176 0.000 0.930 85 T HN 0.381 nan 8.240 nan 0.000 0.447 86 Y N 1.883 122.084 120.300 -0.165 0.000 2.361 86 Y HA 0.579 5.128 4.550 -0.001 0.000 0.332 86 Y C -0.372 175.430 175.900 -0.162 0.000 1.101 86 Y CA -0.836 57.211 58.100 -0.088 0.000 1.137 86 Y CB 1.109 39.542 38.460 -0.046 0.000 1.207 86 Y HN 0.576 nan 8.280 nan 0.000 0.463 87 Y N 0.900 121.428 120.300 0.381 0.000 2.524 87 Y HA 0.552 5.102 4.550 -0.001 0.000 0.347 87 Y C -0.340 175.680 175.900 0.200 0.000 1.005 87 Y CA -1.538 56.788 58.100 0.376 0.000 1.025 87 Y CB 1.619 40.387 38.460 0.514 0.000 1.275 87 Y HN 0.752 nan 8.280 nan 0.000 0.460 88 c N 1.070 119.680 118.600 0.018 0.000 2.435 88 c HA 0.845 5.414 4.570 -0.001 0.000 0.333 88 c C -0.725 173.100 174.090 -0.441 0.000 1.202 88 c CA -0.706 55.202 56.329 -0.703 0.000 1.830 88 c CB 1.248 42.991 42.510 -1.279 0.000 2.326 88 c HN 0.901 nan 8.230 nan 0.000 0.507 89 Q N 1.623 121.079 119.800 -0.574 0.000 2.305 89 Q HA 0.494 4.834 4.340 -0.001 0.000 0.271 89 Q C -1.262 174.512 176.000 -0.376 0.000 1.046 89 Q CA -0.123 55.303 55.803 -0.629 0.000 0.798 89 Q CB 2.024 30.255 28.738 -0.846 0.000 1.286 89 Q HN 0.930 nan 8.270 nan 0.000 0.435 90 Q N 2.155 121.784 119.800 -0.285 0.000 2.241 90 Q HA 0.299 4.638 4.340 -0.001 0.000 0.254 90 Q C -1.050 174.905 176.000 -0.075 0.000 0.917 90 Q CA -0.227 55.442 55.803 -0.224 0.000 0.919 90 Q CB 0.600 29.227 28.738 -0.185 0.000 1.237 90 Q HN 0.691 nan 8.270 nan 0.000 0.434 91 Y N -0.310 119.919 120.300 -0.118 0.000 2.698 91 Y HA 0.423 4.972 4.550 -0.001 0.000 0.261 91 Y C 0.136 175.938 175.900 -0.163 0.000 1.104 91 Y CA -0.787 57.241 58.100 -0.120 0.000 1.145 91 Y CB 0.320 38.711 38.460 -0.115 0.000 1.191 91 Y HN 0.799 nan 8.280 nan 0.000 0.564 92 D N 0.967 121.243 120.400 -0.207 0.000 2.214 92 D HA -0.004 4.635 4.640 -0.001 0.000 0.217 92 D C -0.222 176.007 176.300 -0.117 0.000 0.973 92 D CA 1.144 55.031 54.000 -0.188 0.000 0.880 92 D CB 0.536 41.365 40.800 0.048 0.000 1.031 92 D HN 0.284 nan 8.370 nan 0.000 0.468 93 T N 1.864 116.385 114.554 -0.056 0.000 2.848 93 T HA 0.329 4.678 4.350 -0.001 0.000 0.285 93 T C -0.337 174.352 174.700 -0.020 0.000 0.995 93 T CA -0.780 61.301 62.100 -0.032 0.000 0.970 93 T CB 1.909 70.770 68.868 -0.012 0.000 0.976 93 T HN -0.054 nan 8.240 nan 0.000 0.441 94 L N 5.161 126.374 121.223 -0.015 0.000 2.467 94 L HA 0.341 4.680 4.340 -0.001 0.000 0.270 94 L C -1.569 175.300 176.870 -0.001 0.000 1.205 94 L CA -1.667 53.170 54.840 -0.005 0.000 0.828 94 L CB -0.329 41.725 42.059 -0.007 0.000 1.101 94 L HN 0.468 nan 8.230 nan 0.000 0.479 95 P HA 0.155 nan 4.420 nan 0.000 0.274 95 P C -0.759 176.551 177.300 0.016 0.000 1.231 95 P CA -0.482 62.625 63.100 0.012 0.000 0.790 95 P CB 0.556 32.265 31.700 0.014 0.000 0.951 96 L N 1.940 123.179 121.223 0.027 0.000 2.401 96 L HA 0.191 4.530 4.340 -0.001 0.000 0.283 96 L C 1.104 177.996 176.870 0.036 0.000 1.151 96 L CA -0.475 54.378 54.840 0.022 0.000 0.942 96 L CB -0.885 41.197 42.059 0.038 0.000 1.283 96 L HN 0.405 nan 8.230 nan 0.000 0.442 97 T N -1.453 113.110 114.554 0.016 0.000 2.918 97 T HA 0.413 4.763 4.350 -0.001 0.000 0.302 97 T C -0.280 174.398 174.700 -0.037 0.000 1.045 97 T CA -0.341 61.792 62.100 0.054 0.000 1.114 97 T CB 0.948 69.838 68.868 0.037 0.000 0.965 97 T HN 0.069 nan 8.240 nan 0.000 0.540 98 F N 0.663 120.594 119.950 -0.032 0.000 2.425 98 F HA 0.614 5.141 4.527 -0.001 0.000 0.331 98 F C 1.192 177.011 175.800 0.033 0.000 1.085 98 F CA -0.348 57.639 58.000 -0.021 0.000 1.028 98 F CB 1.464 40.398 39.000 -0.111 0.000 1.177 98 F HN 0.967 nan 8.300 nan 0.000 0.487 99 G N 0.567 109.501 108.800 0.223 0.000 2.588 99 G HA2 0.371 4.331 3.960 -0.001 0.000 0.281 99 G HA3 0.371 4.331 3.960 -0.001 0.000 0.281 99 G C 1.003 176.116 174.900 0.356 0.000 1.236 99 G CA -0.266 44.960 45.100 0.210 0.000 0.969 99 G HN 0.904 nan 8.290 nan 0.000 0.504 100 G N -1.501 107.460 108.800 0.269 0.000 2.598 100 G HA2 0.449 4.408 3.960 -0.001 0.000 0.215 100 G HA3 0.449 4.408 3.960 -0.001 0.000 0.215 100 G C 1.006 176.068 174.900 0.269 0.000 1.131 100 G CA 1.028 46.281 45.100 0.254 0.000 0.785 100 G HN 1.990 nan 8.290 nan 0.000 0.539 101 G N -1.987 106.923 108.800 0.182 0.000 2.692 101 G HA2 0.170 4.129 3.960 -0.001 0.000 0.686 101 G HA3 0.170 4.129 3.960 -0.001 0.000 0.686 101 G C -0.579 174.262 174.900 -0.098 0.000 1.243 101 G CA -0.360 44.548 45.100 -0.320 0.000 0.782 101 G HN 0.688 nan 8.290 nan 0.000 0.625 102 T N 1.580 116.076 114.554 -0.096 0.000 2.906 102 T HA 0.452 4.801 4.350 -0.001 0.000 0.302 102 T C 0.160 174.900 174.700 0.068 0.000 1.002 102 T CA -0.624 61.508 62.100 0.053 0.000 0.988 102 T CB 1.468 70.422 68.868 0.143 0.000 0.972 102 T HN 0.722 nan 8.240 nan 0.000 0.447 103 K N 3.687 124.119 120.400 0.053 0.000 2.310 103 K HA 0.411 4.730 4.320 -0.001 0.000 0.290 103 K C -0.591 176.078 176.600 0.115 0.000 1.077 103 K CA -0.353 55.976 56.287 0.071 0.000 0.922 103 K CB 0.329 32.855 32.500 0.044 0.000 1.057 103 K HN 0.324 nan 8.250 nan 0.000 0.479 104 V N 4.986 125.009 119.914 0.182 0.000 2.383 104 V HA 0.182 4.301 4.120 -0.001 0.000 0.275 104 V C -0.197 175.978 176.094 0.135 0.000 1.036 104 V CA -0.555 61.850 62.300 0.175 0.000 0.889 104 V CB 1.314 33.286 31.823 0.249 0.000 0.985 104 V HN 0.804 nan 8.190 nan 0.000 0.459 105 D N 3.914 124.368 120.400 0.090 0.000 2.342 105 D HA 0.593 5.232 4.640 -0.001 0.000 0.243 105 D C -0.615 175.719 176.300 0.057 0.000 1.019 105 D CA -0.260 53.782 54.000 0.070 0.000 0.864 105 D CB 2.623 43.455 40.800 0.053 0.000 1.315 105 D HN 0.325 nan 8.370 nan 0.000 0.468 106 I N 2.187 122.788 120.570 0.051 0.000 2.382 106 I HA 0.180 4.350 4.170 -0.001 0.000 0.286 106 I C 0.362 176.496 176.117 0.028 0.000 1.002 106 I CA -0.913 60.410 61.300 0.038 0.000 1.135 106 I CB 1.384 39.409 38.000 0.042 0.000 1.288 106 I HN -0.105 nan 8.210 nan 0.000 0.448 107 K N 5.744 126.156 120.400 0.020 0.000 2.295 107 K HA 0.271 4.590 4.320 -0.001 0.000 0.270 107 K C 0.169 176.777 176.600 0.013 0.000 1.011 107 K CA -0.298 55.998 56.287 0.015 0.000 0.953 107 K CB 1.205 33.712 32.500 0.011 0.000 0.956 107 K HN 0.612 nan 8.250 nan 0.000 0.477 108 R N 0.000 120.507 120.500 0.012 0.000 2.786 108 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 108 R CA 0.000 56.106 56.100 0.010 0.000 0.921 108 R CB 0.000 30.306 30.300 0.010 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535