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 2bx5_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 1.895 122.471 120.570 0.010 0.000 2.603 2 I HA 0.430 4.601 4.170 0.000 0.000 0.300 2 I C 0.157 176.277 176.117 0.006 0.000 1.017 2 I CA -0.977 60.328 61.300 0.007 0.000 1.098 2 I CB 1.922 39.922 38.000 -0.001 0.000 1.279 2 I HN 0.160 nan 8.210 nan 0.000 0.437 3 Q N 3.450 123.258 119.800 0.012 0.000 2.227 3 Q HA 0.564 4.904 4.340 0.000 0.000 0.245 3 Q C -0.988 175.025 176.000 0.021 0.000 0.926 3 Q CA -0.231 55.585 55.803 0.022 0.000 0.895 3 Q CB 1.390 30.145 28.738 0.030 0.000 1.230 3 Q HN 0.363 nan 8.270 nan 0.000 0.450 4 M N 0.952 120.573 119.600 0.036 0.000 2.053 4 M HA 0.295 4.775 4.480 0.000 0.000 0.297 4 M C -1.213 175.133 176.300 0.077 0.000 0.921 4 M CA -0.165 55.159 55.300 0.041 0.000 0.918 4 M CB 1.594 34.212 32.600 0.031 0.000 1.499 4 M HN 0.437 nan 8.290 nan 0.000 0.422 5 T N 3.127 117.732 114.554 0.085 0.000 3.316 5 T HA 0.306 4.656 4.350 0.000 0.000 0.341 5 T C -0.122 174.650 174.700 0.121 0.000 1.397 5 T CA -0.367 61.790 62.100 0.094 0.000 1.085 5 T CB -0.145 68.770 68.868 0.079 0.000 1.160 5 T HN 0.577 nan 8.240 nan 0.000 0.694 6 Q N 2.463 122.346 119.800 0.139 0.000 2.235 6 Q HA 0.551 4.891 4.340 0.000 0.000 0.250 6 Q C -0.271 175.813 176.000 0.139 0.000 0.909 6 Q CA -0.426 55.481 55.803 0.174 0.000 0.910 6 Q CB 0.826 29.693 28.738 0.214 0.000 1.223 6 Q HN 0.696 nan 8.270 nan 0.000 0.432 7 S N 3.000 118.780 115.700 0.134 0.000 2.588 7 S HA 0.711 5.181 4.470 0.000 0.000 0.269 7 S C -2.931 171.716 174.600 0.079 0.000 1.157 7 S CA -1.257 56.999 58.200 0.093 0.000 0.824 7 S CB 1.832 65.075 63.200 0.072 0.000 1.126 7 S HN 0.461 nan 8.310 nan 0.000 0.464 8 P HA 0.398 nan 4.420 nan 0.000 0.279 8 P C 0.499 177.827 177.300 0.046 0.000 1.282 8 P CA -0.486 62.637 63.100 0.038 0.000 0.788 8 P CB 0.575 32.285 31.700 0.018 0.000 1.139 9 S N -1.436 114.287 115.700 0.038 0.000 2.446 9 S HA 0.097 4.567 4.470 0.000 0.000 0.225 9 S C 0.312 174.933 174.600 0.034 0.000 1.016 9 S CA 0.793 59.017 58.200 0.041 0.000 0.943 9 S CB -0.503 62.719 63.200 0.037 0.000 0.786 9 S HN 0.627 nan 8.310 nan 0.000 0.508 10 S N -0.622 115.093 115.700 0.025 0.000 2.611 10 S HA 0.639 5.109 4.470 0.000 0.000 0.270 10 S C -1.838 172.765 174.600 0.005 0.000 1.131 10 S CA -0.982 57.231 58.200 0.021 0.000 0.826 10 S CB 1.218 64.427 63.200 0.015 0.000 1.095 10 S HN 0.096 nan 8.310 nan 0.000 0.461 11 L N 1.404 122.625 121.223 -0.003 0.000 2.439 11 L HA 0.641 4.981 4.340 0.000 0.000 0.270 11 L C -0.390 176.456 176.870 -0.040 0.000 0.972 11 L CA -0.078 54.749 54.840 -0.022 0.000 0.836 11 L CB 2.262 44.306 42.059 -0.026 0.000 1.255 11 L HN 0.841 nan 8.230 nan 0.000 0.404 12 S N 2.008 117.682 115.700 -0.044 0.000 2.537 12 S HA 0.911 5.381 4.470 0.000 0.000 0.275 12 S C -0.138 174.431 174.600 -0.051 0.000 1.272 12 S CA -0.187 57.980 58.200 -0.055 0.000 1.050 12 S CB 1.330 64.501 63.200 -0.049 0.000 0.961 12 S HN 0.747 nan 8.310 nan 0.000 0.496 13 A N 2.323 125.110 122.820 -0.055 0.000 2.581 13 A HA 0.845 5.165 4.320 0.000 0.000 0.290 13 A C -0.847 176.709 177.584 -0.047 0.000 1.119 13 A CA -0.869 51.137 52.037 -0.052 0.000 0.670 13 A CB 1.073 20.037 19.000 -0.060 0.000 1.280 13 A HN 0.838 nan 8.150 nan 0.000 0.425 14 S N -0.575 115.099 115.700 -0.044 0.000 2.536 14 S HA 0.612 5.082 4.470 0.000 0.000 0.298 14 S C -0.514 174.065 174.600 -0.035 0.000 1.083 14 S CA -0.694 57.484 58.200 -0.036 0.000 0.995 14 S CB 1.341 64.522 63.200 -0.032 0.000 1.058 14 S HN 1.197 nan 8.310 nan 0.000 0.488 15 V N 2.492 122.391 119.914 -0.025 0.000 2.416 15 V HA 0.466 4.587 4.120 0.000 0.000 0.260 15 V C 1.390 177.468 176.094 -0.026 0.000 1.018 15 V CA 1.315 63.603 62.300 -0.020 0.000 1.120 15 V CB -0.734 31.085 31.823 -0.007 0.000 1.081 15 V HN 1.370 nan 8.190 nan 0.000 0.474 16 G N 3.567 112.344 108.800 -0.038 0.000 3.288 16 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 16 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 16 G C -0.308 174.560 174.900 -0.055 0.000 0.944 16 G CA -0.566 44.509 45.100 -0.041 0.000 0.854 16 G HN 0.584 nan 8.290 nan 0.000 0.632 17 D N 0.205 120.566 120.400 -0.065 0.000 2.217 17 D HA 0.487 5.127 4.640 0.000 0.000 0.248 17 D C 0.498 176.737 176.300 -0.102 0.000 1.008 17 D CA -0.569 53.386 54.000 -0.074 0.000 0.914 17 D CB 1.136 41.896 40.800 -0.065 0.000 1.182 17 D HN 0.076 nan 8.370 nan 0.000 0.451 18 R N 1.401 121.841 120.500 -0.100 0.000 2.630 18 R HA 0.119 4.459 4.340 0.000 0.000 0.286 18 R C -0.508 175.712 176.300 -0.133 0.000 1.391 18 R CA -0.141 55.886 56.100 -0.123 0.000 1.027 18 R CB -0.436 29.804 30.300 -0.100 0.000 1.099 18 R HN 0.193 nan 8.270 nan 0.000 0.525 19 V N 2.989 122.801 119.914 -0.170 0.000 2.740 19 V HA 0.037 4.157 4.120 0.000 0.000 0.303 19 V C 0.489 176.459 176.094 -0.206 0.000 1.054 19 V CA 0.688 62.878 62.300 -0.182 0.000 1.106 19 V CB 1.703 33.391 31.823 -0.225 0.000 0.957 19 V HN 0.652 nan 8.190 nan 0.000 0.486 20 T N 6.172 120.624 114.554 -0.170 0.000 3.050 20 T HA 0.520 4.870 4.350 0.000 0.000 0.310 20 T C -0.577 174.042 174.700 -0.135 0.000 0.978 20 T CA -0.146 61.855 62.100 -0.164 0.000 1.013 20 T CB 0.561 69.361 68.868 -0.114 0.000 1.000 20 T HN 0.367 nan 8.240 nan 0.000 0.447 21 I N 3.877 124.337 120.570 -0.185 0.000 2.330 21 I HA 0.374 4.545 4.170 0.000 0.000 0.289 21 I C 0.881 176.978 176.117 -0.033 0.000 1.001 21 I CA -0.648 60.593 61.300 -0.100 0.000 1.193 21 I CB 1.603 39.535 38.000 -0.113 0.000 1.345 21 I HN 0.570 nan 8.210 nan 0.000 0.461 22 T N 2.588 117.186 114.554 0.075 0.000 2.907 22 T HA 0.596 4.946 4.350 0.000 0.000 0.284 22 T C -0.474 174.400 174.700 0.290 0.000 1.004 22 T CA -0.670 61.534 62.100 0.173 0.000 1.063 22 T CB 1.735 70.669 68.868 0.111 0.000 0.992 22 T HN 0.694 nan 8.240 nan 0.000 0.483 23 c N 2.799 121.651 118.600 0.419 0.000 2.994 23 c HA 0.918 5.488 4.570 0.000 0.000 0.304 23 c C -1.116 173.169 174.090 0.324 0.000 1.273 23 c CA -0.709 55.837 56.329 0.362 0.000 1.537 23 c CB 1.449 44.192 42.510 0.388 0.000 2.001 23 c HN 1.294 nan 8.230 nan 0.000 0.471 24 R N 2.568 123.204 120.500 0.227 0.000 2.508 24 R HA 0.674 5.014 4.340 0.000 0.000 0.283 24 R C -0.852 175.536 176.300 0.148 0.000 1.120 24 R CA 0.250 56.474 56.100 0.207 0.000 0.958 24 R CB 1.373 31.754 30.300 0.136 0.000 1.215 24 R HN 1.221 nan 8.270 nan 0.000 0.427 25 A N 1.922 124.842 122.820 0.167 0.000 2.293 25 A HA 0.390 4.710 4.320 0.000 0.000 0.302 25 A C 0.840 178.455 177.584 0.052 0.000 1.119 25 A CA 0.033 52.120 52.037 0.085 0.000 0.823 25 A CB 0.927 19.973 19.000 0.076 0.000 1.097 25 A HN 0.995 nan 8.150 nan 0.000 0.491 26 S N 0.349 116.065 115.700 0.027 0.000 2.453 26 S HA -0.006 4.464 4.470 0.000 0.000 0.231 26 S C 0.654 175.259 174.600 0.009 0.000 1.005 26 S CA 1.061 59.273 58.200 0.020 0.000 0.949 26 S CB -0.462 62.748 63.200 0.018 0.000 0.774 26 S HN 0.875 nan 8.310 nan 0.000 0.510 27 Q N -0.252 119.544 119.800 -0.007 0.000 2.857 27 Q HA 0.646 4.986 4.340 0.000 0.000 0.319 27 Q C -0.907 175.055 176.000 -0.064 0.000 0.963 27 Q CA -1.044 54.745 55.803 -0.025 0.000 0.770 27 Q CB 0.930 29.657 28.738 -0.018 0.000 1.492 27 Q HN 0.009 nan 8.270 nan 0.000 0.493 28 S N -0.033 115.612 115.700 -0.093 0.000 2.565 28 S HA 0.430 4.900 4.470 0.000 0.000 0.276 28 S C 0.305 174.624 174.600 -0.467 0.000 1.326 28 S CA -0.456 57.655 58.200 -0.149 0.000 1.045 28 S CB -0.041 63.114 63.200 -0.076 0.000 0.918 28 S HN 0.616 nan 8.310 nan 0.000 0.505 29 I N 1.826 122.117 120.570 -0.463 0.000 4.263 29 I HA 0.380 4.550 4.170 0.000 0.000 0.335 29 I C 0.531 176.526 176.117 -0.204 0.000 1.389 29 I CA -0.062 60.663 61.300 -0.959 0.000 1.156 29 I CB -0.112 37.559 38.000 -0.548 0.000 1.510 29 I HN 0.684 nan 8.210 nan 0.000 0.566 30 S N 2.520 118.242 115.700 0.038 0.000 3.467 30 S HA -0.317 4.153 4.470 0.000 0.000 0.248 30 S C 0.958 175.715 174.600 0.262 0.000 1.578 30 S CA 2.646 60.979 58.200 0.222 0.000 3.513 30 S CB -1.625 61.836 63.200 0.436 0.000 0.732 30 S HN 1.706 nan 8.310 nan 0.000 0.470 31 S N -1.742 114.138 115.700 0.300 0.000 4.028 31 S HA 0.151 4.621 4.470 0.000 0.000 0.098 31 S C -0.261 174.412 174.600 0.121 0.000 0.840 31 S CA 0.282 58.644 58.200 0.271 0.000 1.167 31 S CB -1.114 62.185 63.200 0.166 0.000 0.849 31 S HN 0.694 nan 8.310 nan 0.000 0.732 32 Y N 2.477 122.822 120.300 0.076 0.000 3.040 32 Y HA 0.585 5.135 4.550 0.000 0.000 0.392 32 Y C 0.167 175.980 175.900 -0.145 0.000 1.105 32 Y CA -0.247 57.872 58.100 0.031 0.000 1.950 32 Y CB 0.162 38.739 38.460 0.195 0.000 2.014 32 Y HN 0.539 nan 8.280 nan 0.000 0.433 33 L N 1.351 122.476 121.223 -0.164 0.000 2.404 33 L HA 0.503 4.843 4.340 0.000 0.000 0.272 33 L C -1.275 175.341 176.870 -0.425 0.000 0.980 33 L CA -0.510 54.055 54.840 -0.458 0.000 0.836 33 L CB 0.817 42.249 42.059 -1.046 0.000 1.238 33 L HN 0.113 nan 8.230 nan 0.000 0.408 34 N N 3.771 122.223 118.700 -0.413 0.000 2.508 34 N HA 0.360 5.100 4.740 0.000 0.000 0.285 34 N C -1.562 173.600 175.510 -0.580 0.000 1.144 34 N CA -0.292 52.528 53.050 -0.384 0.000 0.978 34 N CB 1.129 39.414 38.487 -0.336 0.000 1.180 34 N HN 0.517 nan 8.380 nan 0.000 0.484 35 W N 0.778 121.986 121.300 -0.153 0.000 2.573 35 W HA 0.432 5.092 4.660 0.000 0.000 0.326 35 W C -0.624 175.857 176.519 -0.065 0.000 1.049 35 W CA -0.637 56.711 57.345 0.004 0.000 1.220 35 W CB 0.913 30.430 29.460 0.094 0.000 1.373 35 W HN 0.381 nan 8.180 nan 0.000 0.507 36 Y N 1.237 121.852 120.300 0.526 0.000 2.485 36 Y HA 0.342 4.892 4.550 0.000 0.000 0.345 36 Y C -0.000 176.122 175.900 0.370 0.000 0.998 36 Y CA -1.236 57.103 58.100 0.399 0.000 1.059 36 Y CB 2.258 40.956 38.460 0.397 0.000 1.234 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.680 122.700 119.800 0.367 0.000 2.312 37 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 37 Q C -1.505 174.511 176.000 0.025 0.000 0.995 37 Q CA -0.890 54.930 55.803 0.027 0.000 0.853 37 Q CB 1.830 30.587 28.738 0.032 0.000 1.300 37 Q HN 0.777 nan 8.270 nan 0.000 0.448 38 Q N 3.627 123.361 119.800 -0.110 0.000 2.414 38 Q HA 0.292 4.632 4.340 0.000 0.000 0.256 38 Q C -1.416 174.484 176.000 -0.166 0.000 0.974 38 Q CA -0.478 55.294 55.803 -0.052 0.000 0.723 38 Q CB 1.199 29.986 28.738 0.082 0.000 1.281 38 Q HN 0.489 nan 8.270 nan 0.000 0.470 39 K N 4.439 124.730 120.400 -0.181 0.000 2.350 39 K HA 0.259 4.579 4.320 0.000 0.000 0.279 39 K C -2.257 174.187 176.600 -0.260 0.000 1.027 39 K CA -1.571 54.543 56.287 -0.288 0.000 0.969 39 K CB 0.544 32.913 32.500 -0.219 0.000 0.954 39 K HN 0.458 nan 8.250 nan 0.000 0.474 40 P HA -0.131 nan 4.420 nan 0.000 0.264 40 P C 0.778 177.999 177.300 -0.133 0.000 1.183 40 P CA 0.795 63.767 63.100 -0.215 0.000 0.763 40 P CB 0.643 32.202 31.700 -0.235 0.000 0.807 41 G N 2.138 110.890 108.800 -0.079 0.000 2.507 41 G HA2 -0.260 3.700 3.960 0.000 0.000 0.240 41 G HA3 -0.260 3.700 3.960 0.000 0.000 0.240 41 G C 0.681 175.544 174.900 -0.063 0.000 1.119 41 G CA 0.331 45.395 45.100 -0.060 0.000 0.664 41 G HN 0.549 nan 8.290 nan 0.000 0.516 42 K N 0.922 121.275 120.400 -0.077 0.000 2.679 42 K HA 0.758 5.078 4.320 0.000 0.000 0.280 42 K C 0.763 177.324 176.600 -0.064 0.000 1.040 42 K CA 0.474 56.721 56.287 -0.066 0.000 1.002 42 K CB 0.330 32.788 32.500 -0.070 0.000 1.276 42 K HN 0.943 nan 8.250 nan 0.000 0.492 43 A N 0.338 123.126 122.820 -0.054 0.000 2.524 43 A HA 0.644 4.964 4.320 0.000 0.000 0.286 43 A C -2.636 174.929 177.584 -0.032 0.000 1.203 43 A CA -1.393 50.606 52.037 -0.063 0.000 0.736 43 A CB 1.060 20.018 19.000 -0.070 0.000 1.322 43 A HN 0.316 nan 8.150 nan 0.000 0.424 44 P HA 0.506 nan 4.420 nan 0.000 0.274 44 P C -0.977 176.417 177.300 0.157 0.000 1.237 44 P CA -0.111 63.004 63.100 0.026 0.000 0.793 44 P CB 0.584 32.109 31.700 -0.291 0.000 0.977 45 K N 1.102 121.735 120.400 0.388 0.000 2.557 45 K HA 0.394 4.714 4.320 0.000 0.000 0.261 45 K C -1.609 175.210 176.600 0.364 0.000 0.932 45 K CA -0.706 55.771 56.287 0.318 0.000 0.829 45 K CB 1.214 33.800 32.500 0.145 0.000 1.358 45 K HN 0.231 nan 8.250 nan 0.000 0.430 46 L N 6.423 127.763 121.223 0.195 0.000 2.319 46 L HA 0.266 4.606 4.340 0.000 0.000 0.280 46 L C 0.158 177.003 176.870 -0.041 0.000 1.099 46 L CA 0.392 55.198 54.840 -0.057 0.000 0.828 46 L CB 0.909 42.953 42.059 -0.025 0.000 1.150 46 L HN 0.883 nan 8.230 nan 0.000 0.442 47 L N 5.205 126.401 121.223 -0.045 0.000 2.433 47 L HA 0.246 4.586 4.340 0.000 0.000 0.200 47 L C -0.168 176.669 176.870 -0.055 0.000 1.059 47 L CA 0.388 55.207 54.840 -0.036 0.000 0.835 47 L CB 0.485 42.597 42.059 0.088 0.000 1.076 47 L HN 0.432 nan 8.230 nan 0.000 0.481 48 I N -0.371 120.214 120.570 0.024 0.000 2.499 48 I HA 0.227 4.397 4.170 0.000 0.000 0.288 48 I C -0.783 175.322 176.117 -0.020 0.000 1.048 48 I CA -0.610 60.699 61.300 0.015 0.000 1.062 48 I CB 1.729 39.903 38.000 0.291 0.000 1.238 48 I HN -0.064 nan 8.210 nan 0.000 0.426 49 Y N 4.383 124.670 120.300 -0.022 0.000 2.488 49 Y HA 0.815 5.365 4.550 0.000 0.000 0.325 49 Y C 0.695 176.571 175.900 -0.041 0.000 1.204 49 Y CA -2.364 55.695 58.100 -0.067 0.000 1.229 49 Y CB 0.441 38.854 38.460 -0.078 0.000 1.274 49 Y HN 0.844 nan 8.280 nan 0.000 0.493 50 A N 0.800 123.763 122.820 0.239 0.000 2.362 50 A HA 0.101 4.421 4.320 0.000 0.000 0.290 50 A C 1.580 179.239 177.584 0.126 0.000 1.441 50 A CA 1.818 53.917 52.037 0.105 0.000 0.743 50 A CB -2.092 16.965 19.000 0.095 0.000 1.125 50 A HN 2.711 nan 8.150 nan 0.000 0.378 51 A N -1.701 121.186 122.820 0.112 0.000 1.692 51 A HA -0.269 4.051 4.320 0.000 0.000 0.227 51 A C 2.385 180.142 177.584 0.288 0.000 0.391 51 A CA 3.153 55.332 52.037 0.237 0.000 1.099 51 A CB -2.063 17.144 19.000 0.345 0.000 1.456 51 A HN 2.678 nan 8.150 nan 0.000 0.714 52 S N -2.389 113.422 115.700 0.185 0.000 2.733 52 S HA 0.489 4.959 4.470 0.000 0.000 0.270 52 S C 0.339 174.977 174.600 0.063 0.000 1.062 52 S CA 1.328 59.611 58.200 0.140 0.000 1.256 52 S CB -0.098 63.173 63.200 0.120 0.000 1.187 52 S HN 1.849 nan 8.310 nan 0.000 0.666 53 S N 3.332 119.050 115.700 0.031 0.000 2.448 53 S HA 0.446 4.916 4.470 0.000 0.000 0.279 53 S C 0.053 174.513 174.600 -0.234 0.000 1.195 53 S CA -0.658 57.498 58.200 -0.073 0.000 1.051 53 S CB -0.048 63.143 63.200 -0.016 0.000 0.948 53 S HN 0.533 nan 8.310 nan 0.000 0.493 54 L N 4.707 125.830 121.223 -0.167 0.000 2.452 54 L HA 0.240 4.580 4.340 0.000 0.000 0.267 54 L C 0.996 177.689 176.870 -0.294 0.000 1.188 54 L CA 0.027 54.761 54.840 -0.176 0.000 0.821 54 L CB 0.834 42.843 42.059 -0.085 0.000 1.102 54 L HN 0.764 nan 8.230 nan 0.000 0.470 55 Q N 1.694 121.335 119.800 -0.265 0.000 3.007 55 Q HA 0.238 4.578 4.340 0.000 0.000 0.263 55 Q C -0.384 175.535 176.000 -0.136 0.000 1.155 55 Q CA 0.082 55.746 55.803 -0.231 0.000 0.415 55 Q CB 0.103 28.738 28.738 -0.170 0.000 5.520 55 Q HN 0.657 nan 8.270 nan 0.000 0.331 56 S N -2.186 113.454 115.700 -0.100 0.000 2.584 56 S HA 0.467 4.937 4.470 0.000 0.000 0.282 56 S C -0.048 174.518 174.600 -0.057 0.000 1.138 56 S CA 0.701 58.864 58.200 -0.062 0.000 0.987 56 S CB 0.473 63.653 63.200 -0.033 0.000 1.137 56 S HN 0.781 nan 8.310 nan 0.000 0.457 57 G N 2.484 111.250 108.800 -0.056 0.000 2.317 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 57 G C 0.307 175.151 174.900 -0.094 0.000 1.042 57 G CA 0.126 45.193 45.100 -0.056 0.000 0.623 57 G HN 1.841 nan 8.290 nan 0.000 0.509 58 V N 4.238 124.062 119.914 -0.150 0.000 2.385 58 V HA 0.662 4.782 4.120 0.000 0.000 0.269 58 V C -1.315 174.640 176.094 -0.232 0.000 1.043 58 V CA -1.517 60.610 62.300 -0.289 0.000 0.906 58 V CB 1.041 32.628 31.823 -0.393 0.000 0.995 58 V HN 0.317 nan 8.190 nan 0.000 0.467 59 P HA 0.123 nan 4.420 nan 0.000 0.272 59 P C 0.384 177.759 177.300 0.125 0.000 1.240 59 P CA -0.083 63.031 63.100 0.024 0.000 0.791 59 P CB 0.707 32.480 31.700 0.122 0.000 0.978 60 S N -0.141 115.622 115.700 0.104 0.000 3.048 60 S HA -0.009 4.461 4.470 0.000 0.000 0.254 60 S C 1.039 175.710 174.600 0.118 0.000 1.084 60 S CA -0.339 57.917 58.200 0.093 0.000 1.195 60 S CB -0.990 62.237 63.200 0.045 0.000 0.870 60 S HN 0.619 nan 8.310 nan 0.000 0.483 61 R N -0.768 119.873 120.500 0.234 0.000 2.509 61 R HA 0.290 4.630 4.340 0.000 0.000 0.297 61 R C -1.048 175.220 176.300 -0.054 0.000 0.951 61 R CA -0.409 55.729 56.100 0.064 0.000 1.103 61 R CB -0.023 30.264 30.300 -0.022 0.000 1.283 61 R HN 0.392 nan 8.270 nan 0.000 0.534 62 F N 2.437 122.340 119.950 -0.078 0.000 2.303 62 F HA 0.354 4.881 4.527 0.000 0.000 0.368 62 F C 0.299 176.027 175.800 -0.120 0.000 1.105 62 F CA -0.827 57.102 58.000 -0.117 0.000 1.153 62 F CB 1.515 40.465 39.000 -0.084 0.000 1.362 62 F HN -0.074 nan 8.300 nan 0.000 0.511 63 S N 2.298 117.972 115.700 -0.043 0.000 2.508 63 S HA 0.783 5.253 4.470 0.000 0.000 0.284 63 S C 0.172 174.719 174.600 -0.089 0.000 1.192 63 S CA -0.467 57.709 58.200 -0.041 0.000 1.070 63 S CB 0.831 64.001 63.200 -0.050 0.000 1.004 63 S HN 0.731 nan 8.310 nan 0.000 0.493 64 G N 2.128 110.936 108.800 0.013 0.000 2.410 64 G HA2 0.612 4.572 3.960 0.000 0.000 0.330 64 G HA3 0.612 4.572 3.960 0.000 0.000 0.330 64 G C -0.725 174.261 174.900 0.144 0.000 1.142 64 G CA -0.537 44.636 45.100 0.121 0.000 0.902 64 G HN 1.167 nan 8.290 nan 0.000 0.491 65 S N -0.630 115.198 115.700 0.214 0.000 2.564 65 S HA 0.933 5.403 4.470 0.000 0.000 0.274 65 S C -0.032 174.677 174.600 0.182 0.000 1.124 65 S CA 0.005 58.296 58.200 0.151 0.000 0.869 65 S CB 1.784 65.020 63.200 0.059 0.000 1.105 65 S HN 2.563 nan 8.310 nan 0.000 0.472 66 G N 0.139 108.974 108.800 0.059 0.000 2.462 66 G HA2 0.410 4.370 3.960 0.000 0.000 0.685 66 G HA3 0.410 4.370 3.960 0.000 0.000 0.685 66 G C -0.539 174.258 174.900 -0.173 0.000 1.295 66 G CA -0.087 44.919 45.100 -0.156 0.000 0.941 66 G HN 2.240 nan 8.290 nan 0.000 0.554 67 S N -0.412 115.016 115.700 -0.453 0.000 2.586 67 S HA 0.799 5.269 4.470 0.000 0.000 0.296 67 S C 0.601 175.024 174.600 -0.295 0.000 1.120 67 S CA 1.225 59.306 58.200 -0.198 0.000 0.927 67 S CB 0.819 64.010 63.200 -0.015 0.000 1.114 67 S HN 3.139 nan 8.310 nan 0.000 0.453 68 G N 3.496 112.240 108.800 -0.094 0.000 2.731 68 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 68 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 68 G C 0.789 175.709 174.900 0.032 0.000 1.349 68 G CA 0.584 45.652 45.100 -0.053 0.000 1.225 68 G HN 1.354 nan 8.290 nan 0.000 0.526 69 T N 0.184 114.698 114.554 -0.067 0.000 2.976 69 T HA 0.290 4.640 4.350 0.000 0.000 0.257 69 T C 0.479 175.178 174.700 -0.002 0.000 1.051 69 T CA 1.647 63.764 62.100 0.029 0.000 1.141 69 T CB 0.093 68.954 68.868 -0.012 0.000 0.881 69 T HN 0.396 nan 8.240 nan 0.000 0.461 70 D N 0.659 120.826 120.400 -0.388 0.000 2.461 70 D HA 0.486 5.126 4.640 0.000 0.000 0.240 70 D C -1.157 174.819 176.300 -0.539 0.000 1.094 70 D CA -0.471 53.353 54.000 -0.293 0.000 0.868 70 D CB 0.505 41.210 40.800 -0.158 0.000 1.062 70 D HN 0.039 nan 8.370 nan 0.000 0.530 71 F N 0.778 120.799 119.950 0.118 0.000 2.557 71 F HA 0.734 5.261 4.527 0.000 0.000 0.336 71 F C 0.653 176.623 175.800 0.283 0.000 1.058 71 F CA -0.657 57.474 58.000 0.217 0.000 0.988 71 F CB 2.192 41.339 39.000 0.246 0.000 1.275 71 F HN -0.037 nan 8.300 nan 0.000 0.488 72 T N 1.506 116.375 114.554 0.524 0.000 2.942 72 T HA 0.514 4.864 4.350 0.000 0.000 0.327 72 T C -2.072 172.553 174.700 -0.125 0.000 1.360 72 T CA -0.533 61.684 62.100 0.195 0.000 1.055 72 T CB 1.996 70.903 68.868 0.065 0.000 1.261 72 T HN 0.551 nan 8.240 nan 0.000 0.485 73 L N 2.266 123.197 121.223 -0.486 0.000 2.404 73 L HA 0.705 5.045 4.340 0.000 0.000 0.272 73 L C -0.822 175.758 176.870 -0.483 0.000 0.980 73 L CA 0.008 54.382 54.840 -0.777 0.000 0.836 73 L CB 1.845 43.017 42.059 -1.478 0.000 1.238 73 L HN 0.666 nan 8.230 nan 0.000 0.408 74 T N 6.388 120.715 114.554 -0.379 0.000 2.788 74 T HA 0.522 4.872 4.350 0.000 0.000 0.296 74 T C 0.087 174.551 174.700 -0.393 0.000 1.009 74 T CA -0.169 61.742 62.100 -0.314 0.000 0.949 74 T CB 0.354 69.098 68.868 -0.205 0.000 0.946 74 T HN 0.382 nan 8.240 nan 0.000 0.453 75 I N 3.168 123.441 120.570 -0.496 0.000 2.452 75 I HA 0.068 4.238 4.170 0.000 0.000 0.287 75 I C 1.907 177.799 176.117 -0.375 0.000 1.079 75 I CA -0.283 60.642 61.300 -0.625 0.000 1.387 75 I CB 1.106 38.683 38.000 -0.704 0.000 1.404 75 I HN 0.719 nan 8.210 nan 0.000 0.522 76 S N 3.776 119.293 115.700 -0.305 0.000 2.348 76 S HA -0.119 4.351 4.470 0.000 0.000 0.221 76 S C 0.958 175.464 174.600 -0.158 0.000 1.033 76 S CA 0.755 58.845 58.200 -0.182 0.000 1.010 76 S CB -0.041 63.085 63.200 -0.123 0.000 0.891 76 S HN 0.676 nan 8.310 nan 0.000 0.442 77 S N 0.391 115.995 115.700 -0.160 0.000 2.561 77 S HA 0.620 5.090 4.470 0.000 0.000 0.303 77 S C -0.958 173.560 174.600 -0.137 0.000 1.110 77 S CA -0.967 57.162 58.200 -0.119 0.000 1.034 77 S CB 1.213 64.370 63.200 -0.071 0.000 1.010 77 S HN 0.487 nan 8.310 nan 0.000 0.482 78 L N 4.392 125.544 121.223 -0.119 0.000 2.371 78 L HA 0.598 4.938 4.340 0.000 0.000 0.272 78 L C -0.339 176.513 176.870 -0.030 0.000 1.124 78 L CA 0.373 55.154 54.840 -0.098 0.000 0.816 78 L CB 1.002 43.007 42.059 -0.090 0.000 1.129 78 L HN 0.710 nan 8.230 nan 0.000 0.448 79 Q N 4.079 123.888 119.800 0.015 0.000 2.458 79 Q HA 0.434 4.774 4.340 0.000 0.000 0.282 79 Q C -2.131 173.922 176.000 0.088 0.000 1.106 79 Q CA -1.899 53.935 55.803 0.052 0.000 0.814 79 Q CB 1.159 29.941 28.738 0.072 0.000 1.425 79 Q HN 0.327 nan 8.270 nan 0.000 0.437 80 P HA -0.243 nan 4.420 nan 0.000 0.213 80 P C 0.968 178.364 177.300 0.161 0.000 1.170 80 P CA 2.013 65.178 63.100 0.107 0.000 0.898 80 P CB 0.128 31.877 31.700 0.080 0.000 0.787 81 E N -0.176 120.105 120.200 0.134 0.000 2.245 81 E HA -0.326 4.024 4.350 0.000 0.000 0.217 81 E C 1.076 177.796 176.600 0.199 0.000 1.069 81 E CA 2.070 58.555 56.400 0.141 0.000 0.877 81 E CB -1.425 28.350 29.700 0.124 0.000 0.757 81 E HN 0.246 nan 8.360 nan 0.000 0.464 82 D N 0.453 120.998 120.400 0.241 0.000 2.312 82 D HA -0.003 4.637 4.640 0.000 0.000 0.211 82 D C 0.451 177.009 176.300 0.431 0.000 0.964 82 D CA 0.085 54.288 54.000 0.338 0.000 0.877 82 D CB -0.479 40.464 40.800 0.239 0.000 0.924 82 D HN 0.277 nan 8.370 nan 0.000 0.515 83 F N 1.213 121.251 119.950 0.147 0.000 2.568 83 F HA 0.041 4.568 4.527 0.000 0.000 0.394 83 F C 0.259 176.097 175.800 0.064 0.000 1.032 83 F CA -0.027 58.037 58.000 0.108 0.000 1.242 83 F CB 0.277 39.311 39.000 0.057 0.000 0.966 83 F HN 0.025 nan 8.300 nan 0.000 0.560 84 A N 3.684 126.913 122.820 0.683 0.000 2.529 84 A HA 0.345 4.665 4.320 0.000 0.000 0.300 84 A C -0.908 176.641 177.584 -0.058 0.000 0.942 84 A CA -0.681 51.343 52.037 -0.023 0.000 0.614 84 A CB 0.275 18.997 19.000 -0.465 0.000 1.367 84 A HN 0.609 nan 8.150 nan 0.000 0.443 85 T N 1.855 116.295 114.554 -0.189 0.000 2.728 85 T HA 0.561 4.911 4.350 0.000 0.000 0.296 85 T C -0.962 173.519 174.700 -0.365 0.000 0.940 85 T CA 0.531 62.511 62.100 -0.199 0.000 1.013 85 T CB -0.261 68.519 68.868 -0.146 0.000 0.912 85 T HN 0.357 nan 8.240 nan 0.000 0.484 86 Y N 2.279 122.521 120.300 -0.096 0.000 2.330 86 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 86 Y C -0.250 175.655 175.900 0.008 0.000 1.036 86 Y CA -0.925 57.223 58.100 0.081 0.000 1.125 86 Y CB 1.000 39.538 38.460 0.130 0.000 1.194 86 Y HN 0.586 nan 8.280 nan 0.000 0.469 87 Y N 1.711 122.343 120.300 0.552 0.000 2.446 87 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 87 Y C -0.001 176.193 175.900 0.491 0.000 0.984 87 Y CA -1.363 57.035 58.100 0.496 0.000 1.058 87 Y CB 1.398 40.143 38.460 0.476 0.000 1.220 87 Y HN 0.721 nan 8.280 nan 0.000 0.455 88 c N 1.987 120.822 118.600 0.392 0.000 2.405 88 c HA 0.766 5.336 4.570 0.000 0.000 0.365 88 c C -0.421 173.602 174.090 -0.112 0.000 1.233 88 c CA -0.501 55.688 56.329 -0.234 0.000 2.230 88 c CB 0.859 42.969 42.510 -0.666 0.000 2.443 88 c HN 0.905 nan 8.230 nan 0.000 0.556 89 Q N 1.431 121.030 119.800 -0.335 0.000 2.456 89 Q HA 0.398 4.738 4.340 0.000 0.000 0.284 89 Q C -1.621 174.146 176.000 -0.389 0.000 1.061 89 Q CA -0.241 55.316 55.803 -0.410 0.000 0.799 89 Q CB 2.181 30.577 28.738 -0.570 0.000 1.445 89 Q HN 0.939 nan 8.270 nan 0.000 0.411 90 Q N 2.008 121.617 119.800 -0.319 0.000 2.333 90 Q HA 0.315 4.655 4.340 0.000 0.000 0.265 90 Q C -0.964 174.965 176.000 -0.119 0.000 0.989 90 Q CA -0.110 55.567 55.803 -0.209 0.000 0.842 90 Q CB 1.857 30.498 28.738 -0.161 0.000 1.262 90 Q HN 0.760 nan 8.270 nan 0.000 0.451 91 S N 3.353 119.040 115.700 -0.022 0.000 2.470 91 S HA -0.058 4.412 4.470 0.000 0.000 0.225 91 S C 1.124 175.688 174.600 -0.060 0.000 1.006 91 S CA 0.166 58.390 58.200 0.040 0.000 0.934 91 S CB -0.293 63.043 63.200 0.227 0.000 0.778 91 S HN 0.687 nan 8.310 nan 0.000 0.517 92 Y N 2.698 122.852 120.300 -0.243 0.000 2.053 92 Y HA -0.124 4.426 4.550 0.000 0.000 0.277 92 Y C 1.293 176.965 175.900 -0.380 0.000 1.159 92 Y CA 1.556 59.355 58.100 -0.502 0.000 1.125 92 Y CB -0.199 38.114 38.460 -0.245 0.000 0.969 92 Y HN 0.274 nan 8.280 nan 0.000 0.492 93 S N -0.659 115.004 115.700 -0.061 0.000 2.526 93 S HA 0.461 4.931 4.470 0.000 0.000 0.293 93 S C -0.618 173.942 174.600 -0.068 0.000 1.092 93 S CA -0.288 57.854 58.200 -0.097 0.000 0.980 93 S CB 1.177 64.395 63.200 0.031 0.000 1.048 93 S HN 0.451 nan 8.310 nan 0.000 0.483 94 T N 2.167 116.675 114.554 -0.077 0.000 2.875 94 T HA 0.662 5.012 4.350 0.000 0.000 0.284 94 T C -2.680 172.000 174.700 -0.033 0.000 0.995 94 T CA -1.565 60.503 62.100 -0.053 0.000 1.060 94 T CB 0.306 69.142 68.868 -0.053 0.000 0.967 94 T HN 0.491 nan 8.240 nan 0.000 0.476 95 P HA 0.152 nan 4.420 nan 0.000 0.261 95 P C -0.563 176.720 177.300 -0.028 0.000 1.173 95 P CA -0.117 62.975 63.100 -0.015 0.000 0.760 95 P CB 0.129 31.829 31.700 -0.000 0.000 0.783 96 N N 1.741 120.417 118.700 -0.040 0.000 2.415 96 N HA 0.115 4.855 4.740 0.000 0.000 0.250 96 N C -0.249 175.191 175.510 -0.117 0.000 1.127 96 N CA 0.057 53.048 53.050 -0.099 0.000 0.945 96 N CB -0.099 38.316 38.487 -0.119 0.000 1.196 96 N HN 0.361 nan 8.380 nan 0.000 0.499 97 T N -0.454 114.034 114.554 -0.111 0.000 2.889 97 T HA 0.486 4.836 4.350 0.000 0.000 0.291 97 T C 0.242 174.877 174.700 -0.109 0.000 0.995 97 T CA -0.501 61.580 62.100 -0.032 0.000 1.092 97 T CB 0.592 69.454 68.868 -0.009 0.000 0.954 97 T HN 0.099 nan 8.240 nan 0.000 0.506 98 F N 0.495 120.424 119.950 -0.035 0.000 2.410 98 F HA 0.652 5.179 4.527 0.000 0.000 0.324 98 F C 1.251 177.079 175.800 0.048 0.000 1.093 98 F CA -0.468 57.517 58.000 -0.025 0.000 1.028 98 F CB 1.202 40.122 39.000 -0.134 0.000 1.309 98 F HN 0.876 nan 8.300 nan 0.000 0.499 99 G N -0.001 109.041 108.800 0.403 0.000 2.371 99 G HA2 0.303 4.263 3.960 0.000 0.000 0.326 99 G HA3 0.303 4.263 3.960 0.000 0.000 0.326 99 G C -0.014 175.172 174.900 0.478 0.000 1.127 99 G CA -0.567 44.745 45.100 0.353 0.000 0.885 99 G HN 0.662 nan 8.290 nan 0.000 0.477 100 Q N 1.357 121.339 119.800 0.304 0.000 2.561 100 Q HA 0.146 4.486 4.340 0.000 0.000 0.217 100 Q C 0.994 177.141 176.000 0.245 0.000 0.980 100 Q CA 0.593 56.558 55.803 0.269 0.000 0.927 100 Q CB -0.373 28.463 28.738 0.163 0.000 0.980 100 Q HN 1.425 nan 8.270 nan 0.000 0.525 101 G N 0.192 109.107 108.800 0.191 0.000 2.781 101 G HA2 -0.172 3.788 3.960 0.000 0.000 0.683 101 G HA3 -0.172 3.788 3.960 0.000 0.000 0.683 101 G C -0.713 174.137 174.900 -0.083 0.000 1.390 101 G CA -0.266 44.711 45.100 -0.204 0.000 0.850 101 G HN 0.226 nan 8.290 nan 0.000 0.557 102 T N 1.580 116.061 114.554 -0.122 0.000 3.186 102 T HA 0.425 4.775 4.350 0.000 0.000 0.320 102 T C -0.097 174.648 174.700 0.074 0.000 0.955 102 T CA -0.811 61.304 62.100 0.025 0.000 1.030 102 T CB 1.047 69.969 68.868 0.089 0.000 1.013 102 T HN 0.713 nan 8.240 nan 0.000 0.454 103 K N 2.388 122.824 120.400 0.060 0.000 2.363 103 K HA 0.399 4.719 4.320 0.000 0.000 0.289 103 K C -0.384 176.284 176.600 0.112 0.000 1.063 103 K CA -0.488 55.867 56.287 0.113 0.000 0.967 103 K CB 0.606 33.159 32.500 0.088 0.000 0.987 103 K HN 0.255 nan 8.250 nan 0.000 0.473 104 V N 5.123 125.155 119.914 0.196 0.000 2.347 104 V HA 0.099 4.219 4.120 0.000 0.000 0.280 104 V C 0.031 176.131 176.094 0.010 0.000 1.021 104 V CA -0.615 61.764 62.300 0.133 0.000 0.847 104 V CB 0.928 32.904 31.823 0.255 0.000 0.990 104 V HN 0.771 nan 8.190 nan 0.000 0.444 105 E N 5.352 125.470 120.200 -0.136 0.000 2.238 105 E HA 0.599 4.949 4.350 0.000 0.000 0.267 105 E C -0.757 175.734 176.600 -0.181 0.000 0.887 105 E CA -0.917 55.288 56.400 -0.325 0.000 0.769 105 E CB 2.625 32.074 29.700 -0.419 0.000 1.187 105 E HN 0.316 nan 8.360 nan 0.000 0.416 106 I N 0.000 120.466 120.570 -0.174 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 106 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494