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 1bvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASGNIH NYLAWYQQKP GKAPKLLIYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQH FWSTPRTFGQ DATA SEQUENCE GTKVEIKR 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 0.000 176.347 176.300 0.079 0.000 2.045 1 D CA 0.000 54.039 54.000 0.065 0.000 0.868 1 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2 I N 1.717 122.347 120.570 0.101 0.000 2.662 2 I HA 0.072 4.242 4.170 -0.001 0.000 0.285 2 I C 1.009 177.187 176.117 0.102 0.000 1.161 2 I CA 0.133 61.464 61.300 0.051 0.000 1.415 2 I CB -0.052 37.849 38.000 -0.165 0.000 1.385 2 I HN 0.595 nan 8.210 nan 0.000 0.552 3 Q N 6.914 126.756 119.800 0.070 0.000 2.260 3 Q HA 0.402 4.741 4.340 -0.001 0.000 0.242 3 Q C -1.480 174.569 176.000 0.081 0.000 0.932 3 Q CA -0.580 55.268 55.803 0.075 0.000 0.891 3 Q CB 2.086 30.859 28.738 0.059 0.000 1.222 3 Q HN 0.586 nan 8.270 nan 0.000 0.453 4 M N 1.628 121.283 119.600 0.092 0.000 2.364 4 M HA 0.361 4.841 4.480 -0.001 0.000 0.334 4 M C -1.243 175.114 176.300 0.095 0.000 1.107 4 M CA 0.015 55.370 55.300 0.092 0.000 0.988 4 M CB 2.325 34.981 32.600 0.094 0.000 1.673 4 M HN 0.641 nan 8.290 nan 0.000 0.441 5 T N 3.831 118.444 114.554 0.098 0.000 3.009 5 T HA 0.331 4.681 4.350 -0.001 0.000 0.346 5 T C -1.040 173.737 174.700 0.128 0.000 1.092 5 T CA -0.597 61.566 62.100 0.105 0.000 1.080 5 T CB 0.637 69.558 68.868 0.089 0.000 1.037 5 T HN 0.647 nan 8.240 nan 0.000 0.487 6 Q N 2.543 122.429 119.800 0.143 0.000 2.226 6 Q HA 0.747 5.087 4.340 -0.001 0.000 0.256 6 Q C -0.827 175.276 176.000 0.172 0.000 0.962 6 Q CA -0.509 55.407 55.803 0.188 0.000 0.887 6 Q CB 1.293 30.152 28.738 0.201 0.000 1.282 6 Q HN 0.759 nan 8.270 nan 0.000 0.449 7 S N 2.026 117.841 115.700 0.191 0.000 2.595 7 S HA 0.605 5.075 4.470 -0.001 0.000 0.270 7 S C -2.976 171.707 174.600 0.138 0.000 1.145 7 S CA -1.116 57.170 58.200 0.144 0.000 0.825 7 S CB 1.570 64.838 63.200 0.112 0.000 1.107 7 S HN 0.605 nan 8.310 nan 0.000 0.461 8 P HA 0.280 nan 4.420 nan 0.000 0.276 8 P C 1.039 178.393 177.300 0.090 0.000 1.252 8 P CA -0.325 62.826 63.100 0.084 0.000 0.802 8 P CB 1.113 32.850 31.700 0.062 0.000 1.035 9 S N -0.176 115.570 115.700 0.078 0.000 2.419 9 S HA -0.029 4.441 4.470 -0.001 0.000 0.233 9 S C 0.841 175.479 174.600 0.064 0.000 1.016 9 S CA 0.794 59.038 58.200 0.074 0.000 0.974 9 S CB -0.473 62.766 63.200 0.065 0.000 0.786 9 S HN 0.529 nan 8.310 nan 0.000 0.492 10 S N 1.296 117.033 115.700 0.061 0.000 2.653 10 S HA 0.524 4.993 4.470 -0.001 0.000 0.268 10 S C -1.129 173.502 174.600 0.052 0.000 1.153 10 S CA -0.974 57.260 58.200 0.056 0.000 1.036 10 S CB 0.851 64.080 63.200 0.047 0.000 1.103 10 S HN 0.588 nan 8.310 nan 0.000 0.466 11 L N 2.514 123.771 121.223 0.056 0.000 2.346 11 L HA 0.824 5.164 4.340 -0.001 0.000 0.274 11 L C -0.760 176.134 176.870 0.040 0.000 1.007 11 L CA -0.337 54.528 54.840 0.042 0.000 0.818 11 L CB 1.361 43.440 42.059 0.033 0.000 1.284 11 L HN 0.504 nan 8.230 nan 0.000 0.424 12 S N 2.556 118.272 115.700 0.028 0.000 2.437 12 S HA 0.901 5.371 4.470 -0.001 0.000 0.305 12 S C -0.131 174.477 174.600 0.014 0.000 1.109 12 S CA -0.386 57.829 58.200 0.025 0.000 1.099 12 S CB 1.339 64.551 63.200 0.021 0.000 1.004 12 S HN 1.055 nan 8.310 nan 0.000 0.475 13 A N 2.696 125.524 122.820 0.013 0.000 2.520 13 A HA 0.785 5.104 4.320 -0.001 0.000 0.298 13 A C -0.252 177.332 177.584 0.001 0.000 1.051 13 A CA -0.697 51.340 52.037 0.000 0.000 0.690 13 A CB 1.384 20.378 19.000 -0.010 0.000 1.281 13 A HN 0.611 nan 8.150 nan 0.000 0.402 14 S N -0.256 115.440 115.700 -0.006 0.000 2.669 14 S HA 0.509 4.978 4.470 -0.001 0.000 0.270 14 S C 0.829 175.421 174.600 -0.012 0.000 1.225 14 S CA -0.030 58.167 58.200 -0.005 0.000 0.991 14 S CB 1.469 64.665 63.200 -0.007 0.000 0.987 14 S HN 1.750 nan 8.310 nan 0.000 0.552 15 V N 1.398 121.306 119.914 -0.010 0.000 3.432 15 V HA 0.473 4.592 4.120 -0.001 0.000 0.304 15 V C 1.384 177.459 176.094 -0.032 0.000 1.107 15 V CA 1.114 63.403 62.300 -0.018 0.000 1.153 15 V CB -0.145 31.672 31.823 -0.010 0.000 1.072 15 V HN 1.358 nan 8.190 nan 0.000 0.485 16 G N 2.544 111.316 108.800 -0.046 0.000 2.377 16 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.250 16 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.250 16 G C 0.069 174.929 174.900 -0.066 0.000 1.039 16 G CA 0.614 45.681 45.100 -0.055 0.000 0.625 16 G HN 1.062 nan 8.290 nan 0.000 0.526 17 D N 0.613 120.977 120.400 -0.060 0.000 2.449 17 D HA 0.450 5.090 4.640 -0.001 0.000 0.236 17 D C 1.050 177.292 176.300 -0.095 0.000 1.149 17 D CA 0.154 54.114 54.000 -0.066 0.000 0.878 17 D CB 0.375 41.144 40.800 -0.052 0.000 1.198 17 D HN 0.403 nan 8.370 nan 0.000 0.446 18 R N 0.694 121.134 120.500 -0.100 0.000 2.500 18 R HA 0.642 4.982 4.340 -0.001 0.000 0.275 18 R C -1.172 175.048 176.300 -0.135 0.000 1.051 18 R CA -0.674 55.347 56.100 -0.133 0.000 1.088 18 R CB 1.112 31.340 30.300 -0.122 0.000 1.063 18 R HN 0.212 nan 8.270 nan 0.000 0.511 19 V N 1.738 121.543 119.914 -0.182 0.000 2.851 19 V HA 0.369 4.489 4.120 -0.001 0.000 0.307 19 V C -1.321 174.633 176.094 -0.232 0.000 1.129 19 V CA -0.347 61.849 62.300 -0.173 0.000 0.932 19 V CB 2.736 34.464 31.823 -0.158 0.000 1.024 19 V HN 0.835 nan 8.190 nan 0.000 0.426 20 T N 6.939 121.388 114.554 -0.174 0.000 2.949 20 T HA 0.594 4.944 4.350 -0.001 0.000 0.300 20 T C -0.671 173.963 174.700 -0.110 0.000 0.988 20 T CA -0.214 61.774 62.100 -0.187 0.000 0.993 20 T CB 0.845 69.628 68.868 -0.142 0.000 0.984 20 T HN 0.626 nan 8.240 nan 0.000 0.442 21 I N 1.028 121.525 120.570 -0.121 0.000 2.530 21 I HA 0.800 4.970 4.170 -0.001 0.000 0.297 21 I C -0.092 176.054 176.117 0.048 0.000 1.011 21 I CA -0.981 60.327 61.300 0.012 0.000 1.107 21 I CB 2.114 40.176 38.000 0.103 0.000 1.285 21 I HN 0.558 nan 8.210 nan 0.000 0.436 22 T N 1.543 116.238 114.554 0.235 0.000 2.863 22 T HA 0.606 4.955 4.350 -0.001 0.000 0.285 22 T C -0.630 174.362 174.700 0.487 0.000 1.009 22 T CA -0.603 61.719 62.100 0.370 0.000 0.989 22 T CB 1.462 70.457 68.868 0.212 0.000 1.004 22 T HN 0.729 nan 8.240 nan 0.000 0.455 23 c N 2.563 121.498 118.600 0.558 0.000 2.417 23 c HA 0.820 5.390 4.570 -0.001 0.000 0.324 23 c C 0.210 174.465 174.090 0.275 0.000 1.240 23 c CA -0.987 55.532 56.329 0.316 0.000 1.632 23 c CB 0.790 43.346 42.510 0.077 0.000 2.241 23 c HN 1.129 nan 8.230 nan 0.000 0.499 24 R N 2.198 122.812 120.500 0.190 0.000 2.412 24 R HA 0.707 5.046 4.340 -0.001 0.000 0.304 24 R C -0.441 175.934 176.300 0.125 0.000 1.066 24 R CA -0.142 56.062 56.100 0.174 0.000 0.923 24 R CB 0.622 31.001 30.300 0.132 0.000 1.156 24 R HN 0.706 nan 8.270 nan 0.000 0.513 25 A N 2.444 125.337 122.820 0.123 0.000 2.466 25 A HA 0.265 4.584 4.320 -0.001 0.000 0.238 25 A C 0.409 178.023 177.584 0.050 0.000 1.074 25 A CA -0.168 51.903 52.037 0.057 0.000 0.774 25 A CB 0.305 19.303 19.000 -0.003 0.000 1.015 25 A HN 0.895 nan 8.150 nan 0.000 0.498 26 S N 1.078 116.797 115.700 0.032 0.000 3.363 26 S HA 0.562 5.032 4.470 -0.001 0.000 0.267 26 S C 0.252 174.869 174.600 0.028 0.000 1.288 26 S CA 0.058 58.279 58.200 0.035 0.000 0.948 26 S CB -0.617 62.607 63.200 0.040 0.000 1.397 26 S HN 2.434 nan 8.310 nan 0.000 0.493 27 G N 2.189 111.006 108.800 0.028 0.000 3.239 27 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.666 27 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.666 27 G C -0.692 174.220 174.900 0.021 0.000 1.313 27 G CA -1.213 43.910 45.100 0.038 0.000 1.001 27 G HN 0.769 nan 8.290 nan 0.000 0.573 28 N N 1.386 120.081 118.700 -0.009 0.000 2.223 28 N HA -0.009 4.730 4.740 -0.001 0.000 0.271 28 N C 1.647 177.112 175.510 -0.074 0.000 1.315 28 N CA 0.596 53.594 53.050 -0.086 0.000 0.835 28 N CB 0.278 38.593 38.487 -0.285 0.000 1.066 28 N HN 1.070 nan 8.380 nan 0.000 0.486 29 I N 1.413 121.971 120.570 -0.020 0.000 3.891 29 I HA 0.152 4.321 4.170 -0.001 0.000 0.331 29 I C -0.343 175.839 176.117 0.108 0.000 1.406 29 I CA -0.116 61.190 61.300 0.010 0.000 1.139 29 I CB -1.321 36.659 38.000 -0.033 0.000 1.056 29 I HN 0.649 nan 8.210 nan 0.000 0.399 30 H N 3.015 121.903 119.070 -0.304 0.000 2.692 30 H HA -0.229 4.326 4.556 -0.001 0.000 0.316 30 H C 0.476 175.700 175.328 -0.174 0.000 1.176 30 H CA 0.851 56.716 56.048 -0.306 0.000 1.142 30 H CB -1.755 27.588 29.762 -0.699 0.000 1.475 30 H HN 0.738 nan 8.280 nan 0.000 0.423 31 N N -2.534 116.282 118.700 0.193 0.000 2.955 31 N HA -0.254 4.486 4.740 -0.001 0.000 0.230 31 N C -0.525 175.041 175.510 0.094 0.000 0.891 31 N CA 0.977 54.108 53.050 0.134 0.000 1.002 31 N CB -0.934 37.355 38.487 -0.331 0.000 1.063 31 N HN 0.309 nan 8.380 nan 0.000 0.601 32 Y N 1.448 121.948 120.300 0.333 0.000 2.937 32 Y HA 0.370 4.920 4.550 -0.000 0.000 0.364 32 Y C 0.126 176.156 175.900 0.216 0.000 1.164 32 Y CA 0.170 58.498 58.100 0.379 0.000 2.025 32 Y CB -0.235 38.515 38.460 0.484 0.000 2.155 32 Y HN 0.174 nan 8.280 nan 0.000 0.409 33 L N 1.011 122.333 121.223 0.165 0.000 2.381 33 L HA 0.918 5.257 4.340 -0.001 0.000 0.268 33 L C -0.799 176.087 176.870 0.026 0.000 0.997 33 L CA -0.906 53.904 54.840 -0.050 0.000 0.818 33 L CB 1.770 43.556 42.059 -0.455 0.000 1.310 33 L HN 0.161 nan 8.230 nan 0.000 0.416 34 A N 3.314 126.095 122.820 -0.065 0.000 2.386 34 A HA 0.769 5.088 4.320 -0.001 0.000 0.311 34 A C -2.015 175.311 177.584 -0.430 0.000 1.068 34 A CA -0.438 51.528 52.037 -0.118 0.000 0.743 34 A CB 0.700 19.656 19.000 -0.075 0.000 1.258 34 A HN 0.683 nan 8.150 nan 0.000 0.429 35 W N 0.463 121.560 121.300 -0.339 0.000 2.551 35 W HA 0.676 5.336 4.660 -0.000 0.000 0.330 35 W C -1.019 175.149 176.519 -0.584 0.000 1.063 35 W CA 0.158 57.250 57.345 -0.422 0.000 1.222 35 W CB 1.271 30.329 29.460 -0.670 0.000 1.349 35 W HN 0.584 nan 8.180 nan 0.000 0.536 36 Y N 1.185 121.587 120.300 0.170 0.000 2.462 36 Y HA 0.314 4.864 4.550 -0.000 0.000 0.346 36 Y C -0.024 175.918 175.900 0.070 0.000 0.976 36 Y CA -1.416 56.767 58.100 0.139 0.000 1.044 36 Y CB 1.993 40.575 38.460 0.203 0.000 1.230 36 Y HN 0.270 nan 8.280 nan 0.000 0.455 37 Q N 3.622 123.481 119.800 0.098 0.000 2.333 37 Q HA 0.334 4.674 4.340 -0.001 0.000 0.265 37 Q C -1.524 174.389 176.000 -0.144 0.000 0.989 37 Q CA -0.756 54.886 55.803 -0.269 0.000 0.842 37 Q CB 1.798 30.405 28.738 -0.218 0.000 1.262 37 Q HN 0.878 nan 8.270 nan 0.000 0.451 38 Q N 3.996 123.673 119.800 -0.204 0.000 2.325 38 Q HA 0.366 4.706 4.340 -0.001 0.000 0.270 38 Q C -1.552 174.390 176.000 -0.097 0.000 1.020 38 Q CA -0.534 55.233 55.803 -0.061 0.000 0.785 38 Q CB 1.586 30.367 28.738 0.072 0.000 1.259 38 Q HN 0.466 nan 8.270 nan 0.000 0.452 39 K N 4.588 124.955 120.400 -0.054 0.000 2.183 39 K HA 0.379 4.699 4.320 -0.001 0.000 0.274 39 K C -2.299 174.295 176.600 -0.011 0.000 1.009 39 K CA -2.066 54.201 56.287 -0.032 0.000 0.888 39 K CB 1.069 33.563 32.500 -0.010 0.000 1.078 39 K HN 0.478 nan 8.250 nan 0.000 0.459 40 P HA -0.189 nan 4.420 nan 0.000 0.252 40 P C 0.455 177.756 177.300 0.002 0.000 1.147 40 P CA 1.273 64.376 63.100 0.004 0.000 0.779 40 P CB 0.368 32.073 31.700 0.009 0.000 0.733 41 G N 2.706 111.505 108.800 -0.002 0.000 2.493 41 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.206 41 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.206 41 G C 0.237 175.132 174.900 -0.010 0.000 1.109 41 G CA -0.079 45.018 45.100 -0.005 0.000 0.689 41 G HN 0.593 nan 8.290 nan 0.000 0.516 42 K N 1.409 121.805 120.400 -0.008 0.000 2.179 42 K HA 0.836 5.155 4.320 -0.001 0.000 0.238 42 K C 0.846 177.435 176.600 -0.018 0.000 1.033 42 K CA 0.457 56.738 56.287 -0.009 0.000 0.926 42 K CB 0.663 33.162 32.500 -0.001 0.000 1.151 42 K HN 0.821 nan 8.250 nan 0.000 0.492 43 A N 1.208 124.016 122.820 -0.020 0.000 2.287 43 A HA 0.474 4.793 4.320 -0.001 0.000 0.273 43 A C -2.217 175.354 177.584 -0.022 0.000 1.091 43 A CA -1.237 50.779 52.037 -0.036 0.000 0.817 43 A CB -0.397 18.582 19.000 -0.035 0.000 1.069 43 A HN 0.481 nan 8.150 nan 0.000 0.492 44 P HA 0.213 nan 4.420 nan 0.000 0.269 44 P C -0.672 176.675 177.300 0.079 0.000 1.215 44 P CA 0.056 63.161 63.100 0.009 0.000 0.780 44 P CB 0.461 32.086 31.700 -0.125 0.000 0.898 45 K N 2.315 122.809 120.400 0.158 0.000 2.316 45 K HA 0.457 4.777 4.320 -0.001 0.000 0.251 45 K C -1.312 175.443 176.600 0.258 0.000 0.934 45 K CA -0.953 55.429 56.287 0.158 0.000 0.802 45 K CB 0.983 33.527 32.500 0.072 0.000 1.171 45 K HN 0.229 nan 8.250 nan 0.000 0.426 46 L N 6.277 127.629 121.223 0.214 0.000 2.283 46 L HA 0.211 4.550 4.340 -0.001 0.000 0.287 46 L C 0.120 177.016 176.870 0.043 0.000 1.073 46 L CA 0.197 55.101 54.840 0.106 0.000 0.822 46 L CB 0.429 42.538 42.059 0.083 0.000 1.186 46 L HN 0.859 nan 8.230 nan 0.000 0.436 47 L N 5.025 126.245 121.223 -0.005 0.000 2.200 47 L HA 0.262 4.602 4.340 -0.001 0.000 0.200 47 L C 0.346 177.292 176.870 0.127 0.000 1.072 47 L CA 0.530 55.372 54.840 0.004 0.000 0.787 47 L CB 0.021 42.026 42.059 -0.091 0.000 0.957 47 L HN 0.462 nan 8.230 nan 0.000 0.459 48 I N -0.630 120.034 120.570 0.157 0.000 2.619 48 I HA 0.255 4.425 4.170 -0.001 0.000 0.292 48 I C -1.390 174.884 176.117 0.262 0.000 1.100 48 I CA -0.879 60.569 61.300 0.246 0.000 1.043 48 I CB 2.362 40.570 38.000 0.346 0.000 1.239 48 I HN -0.050 nan 8.210 nan 0.000 0.420 49 Y N 4.273 124.632 120.300 0.099 0.000 2.512 49 Y HA 0.556 5.106 4.550 -0.000 0.000 0.348 49 Y C -0.252 175.792 175.900 0.239 0.000 0.990 49 Y CA -2.023 56.132 58.100 0.092 0.000 1.033 49 Y CB 0.439 38.908 38.460 0.015 0.000 1.259 49 Y HN 0.564 nan 8.280 nan 0.000 0.461 50 Y N 2.313 122.683 120.300 0.117 0.000 3.568 50 Y HA -0.338 4.212 4.550 -0.001 0.000 0.220 50 Y C 1.025 176.953 175.900 0.047 0.000 1.319 50 Y CA 1.227 59.357 58.100 0.049 0.000 1.629 50 Y CB -1.906 36.532 38.460 -0.035 0.000 1.515 50 Y HN 1.133 nan 8.280 nan 0.000 0.613 51 T N -3.547 111.073 114.554 0.111 0.000 12.566 51 T HA -0.443 3.907 4.350 -0.001 0.000 0.419 51 T C 1.289 176.059 174.700 0.116 0.000 1.442 51 T CA 3.883 66.091 62.100 0.180 0.000 2.381 51 T CB -1.570 67.400 68.868 0.171 0.000 2.842 51 T HN 1.029 nan 8.240 nan 0.000 0.781 52 T N 0.055 114.576 114.554 -0.055 0.000 2.937 52 T HA 0.180 4.529 4.350 -0.001 0.000 0.260 52 T C 1.017 175.686 174.700 -0.052 0.000 1.051 52 T CA 1.260 63.329 62.100 -0.051 0.000 1.141 52 T CB -0.420 68.383 68.868 -0.109 0.000 0.879 52 T HN 0.641 nan 8.240 nan 0.000 0.459 53 T N 3.376 117.842 114.554 -0.147 0.000 2.851 53 T HA 0.470 4.820 4.350 -0.001 0.000 0.298 53 T C -0.047 174.546 174.700 -0.178 0.000 0.977 53 T CA -0.467 61.475 62.100 -0.264 0.000 1.126 53 T CB 0.619 69.165 68.868 -0.538 0.000 0.916 53 T HN 0.253 nan 8.240 nan 0.000 0.529 54 L N 3.046 124.261 121.223 -0.012 0.000 2.313 54 L HA 0.426 4.766 4.340 -0.001 0.000 0.282 54 L C 1.018 178.017 176.870 0.214 0.000 1.092 54 L CA -0.904 54.008 54.840 0.119 0.000 0.831 54 L CB 0.485 42.616 42.059 0.120 0.000 1.159 54 L HN 0.726 nan 8.230 nan 0.000 0.442 55 A N 3.447 126.453 122.820 0.310 0.000 2.498 55 A HA 0.098 4.418 4.320 -0.001 0.000 0.239 55 A C 0.051 177.750 177.584 0.192 0.000 1.068 55 A CA -0.678 51.557 52.037 0.332 0.000 0.766 55 A CB -0.061 19.056 19.000 0.195 0.000 1.003 55 A HN 0.791 nan 8.150 nan 0.000 0.497 56 D N 1.399 121.899 120.400 0.166 0.000 2.583 56 D HA 0.265 4.904 4.640 -0.001 0.000 0.232 56 D C 1.097 177.451 176.300 0.091 0.000 1.128 56 D CA 1.054 55.122 54.000 0.113 0.000 0.859 56 D CB 0.198 41.051 40.800 0.088 0.000 1.169 56 D HN 1.385 nan 8.370 nan 0.000 0.481 57 G N 1.031 109.883 108.800 0.087 0.000 2.345 57 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 57 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 57 G C 0.300 175.258 174.900 0.098 0.000 1.058 57 G CA -0.010 45.138 45.100 0.081 0.000 0.632 57 G HN 0.684 nan 8.290 nan 0.000 0.508 58 V N 5.057 125.037 119.914 0.110 0.000 2.617 58 V HA 0.332 4.452 4.120 -0.001 0.000 0.304 58 V C -0.415 175.783 176.094 0.174 0.000 1.040 58 V CA -0.143 62.237 62.300 0.133 0.000 1.149 58 V CB 0.771 32.665 31.823 0.119 0.000 0.914 58 V HN 0.489 nan 8.190 nan 0.000 0.487 59 P HA 0.135 nan 4.420 nan 0.000 0.274 59 P C 0.365 177.791 177.300 0.210 0.000 1.246 59 P CA -0.414 62.805 63.100 0.200 0.000 0.795 59 P CB 0.733 32.560 31.700 0.211 0.000 1.006 60 S N -0.209 115.557 115.700 0.110 0.000 2.786 60 S HA 0.004 4.473 4.470 -0.001 0.000 0.223 60 S C 1.383 175.986 174.600 0.004 0.000 0.956 60 S CA -0.173 58.067 58.200 0.065 0.000 0.961 60 S CB -0.683 62.534 63.200 0.028 0.000 0.784 60 S HN 0.531 nan 8.310 nan 0.000 0.519 61 R N 0.250 120.731 120.500 -0.030 0.000 2.334 61 R HA 0.283 4.623 4.340 -0.001 0.000 0.216 61 R C -1.012 175.016 176.300 -0.452 0.000 0.905 61 R CA 0.051 55.988 56.100 -0.271 0.000 1.064 61 R CB 0.177 30.242 30.300 -0.391 0.000 1.046 61 R HN 0.386 nan 8.270 nan 0.000 0.508 62 F N -0.090 119.777 119.950 -0.138 0.000 2.546 62 F HA 0.411 4.938 4.527 -0.000 0.000 0.320 62 F C 0.048 175.707 175.800 -0.236 0.000 1.076 62 F CA -0.620 57.208 58.000 -0.286 0.000 0.928 62 F CB 2.215 41.183 39.000 -0.052 0.000 1.189 62 F HN -0.076 nan 8.300 nan 0.000 0.465 63 S N 0.364 115.935 115.700 -0.215 0.000 2.611 63 S HA 0.914 5.384 4.470 -0.001 0.000 0.268 63 S C -1.021 173.487 174.600 -0.154 0.000 1.156 63 S CA -0.838 57.298 58.200 -0.106 0.000 0.817 63 S CB 1.674 64.802 63.200 -0.119 0.000 1.122 63 S HN 1.116 nan 8.310 nan 0.000 0.466 64 G N 0.178 108.968 108.800 -0.018 0.000 2.731 64 G HA2 0.667 4.626 3.960 -0.001 0.000 0.298 64 G HA3 0.667 4.626 3.960 -0.001 0.000 0.298 64 G C -0.772 174.168 174.900 0.067 0.000 1.424 64 G CA -0.107 45.011 45.100 0.029 0.000 1.029 64 G HN 1.447 nan 8.290 nan 0.000 0.518 65 S N 0.445 116.184 115.700 0.064 0.000 2.709 65 S HA 1.000 5.470 4.470 -0.001 0.000 0.302 65 S C 0.090 174.722 174.600 0.053 0.000 1.127 65 S CA 0.084 58.302 58.200 0.030 0.000 0.905 65 S CB 2.161 65.336 63.200 -0.042 0.000 1.151 65 S HN 2.585 nan 8.310 nan 0.000 0.510 66 G N -0.006 108.723 108.800 -0.118 0.000 2.339 66 G HA2 0.449 4.408 3.960 -0.001 0.000 0.381 66 G HA3 0.449 4.408 3.960 -0.001 0.000 0.381 66 G C -0.690 173.816 174.900 -0.657 0.000 1.400 66 G CA -0.074 44.788 45.100 -0.398 0.000 1.002 66 G HN 2.090 nan 8.290 nan 0.000 0.633 67 S N -0.943 114.255 115.700 -0.837 0.000 2.625 67 S HA 0.909 5.379 4.470 -0.001 0.000 0.271 67 S C 1.383 175.611 174.600 -0.621 0.000 1.161 67 S CA 0.747 58.563 58.200 -0.641 0.000 0.820 67 S CB 1.294 64.293 63.200 -0.335 0.000 1.137 67 S HN 2.934 nan 8.310 nan 0.000 0.470 68 G N 1.673 110.263 108.800 -0.349 0.000 3.284 68 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.351 68 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.351 68 G C 1.151 176.022 174.900 -0.048 0.000 1.232 68 G CA 2.211 47.169 45.100 -0.236 0.000 1.001 68 G HN 1.912 nan 8.290 nan 0.000 0.639 69 T N -0.497 114.014 114.554 -0.071 0.000 3.026 69 T HA 0.312 4.662 4.350 -0.001 0.000 0.245 69 T C 0.059 174.857 174.700 0.164 0.000 1.004 69 T CA 1.273 63.423 62.100 0.084 0.000 1.069 69 T CB 0.134 69.011 68.868 0.015 0.000 1.005 69 T HN 0.355 nan 8.240 nan 0.000 0.472 70 D N 1.369 121.751 120.400 -0.030 0.000 2.392 70 D HA 0.490 5.129 4.640 -0.001 0.000 0.228 70 D C -1.238 175.020 176.300 -0.070 0.000 1.074 70 D CA -0.236 53.790 54.000 0.044 0.000 0.838 70 D CB 0.731 41.533 40.800 0.003 0.000 1.067 70 D HN 0.329 nan 8.370 nan 0.000 0.511 71 Y N 0.205 120.585 120.300 0.134 0.000 2.621 71 Y HA 0.722 5.271 4.550 -0.001 0.000 0.334 71 Y C 0.749 176.834 175.900 0.308 0.000 1.074 71 Y CA -1.029 57.196 58.100 0.208 0.000 1.149 71 Y CB 1.946 40.571 38.460 0.275 0.000 1.302 71 Y HN 0.116 nan 8.280 nan 0.000 0.501 72 T N 0.758 115.574 114.554 0.436 0.000 2.883 72 T HA 0.658 5.007 4.350 -0.001 0.000 0.296 72 T C -2.252 172.406 174.700 -0.071 0.000 1.117 72 T CA -0.544 61.677 62.100 0.201 0.000 1.006 72 T CB 0.824 69.716 68.868 0.040 0.000 1.191 72 T HN 0.393 nan 8.240 nan 0.000 0.508 73 F N 1.539 121.041 119.950 -0.745 0.000 2.581 73 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 73 F C -0.918 174.516 175.800 -0.610 0.000 1.113 73 F CA -0.290 57.039 58.000 -1.119 0.000 0.935 73 F CB 2.312 39.925 39.000 -2.312 0.000 1.232 73 F HN 0.519 nan 8.300 nan 0.000 0.445 74 T N 6.916 120.817 114.554 -1.088 0.000 2.971 74 T HA 0.574 4.923 4.350 -0.001 0.000 0.304 74 T C -0.760 173.435 174.700 -0.841 0.000 1.038 74 T CA -0.460 61.162 62.100 -0.796 0.000 1.007 74 T CB 1.420 70.020 68.868 -0.448 0.000 1.055 74 T HN 0.428 nan 8.240 nan 0.000 0.451 75 I N 2.606 122.789 120.570 -0.646 0.000 2.336 75 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 75 I C 1.622 177.487 176.117 -0.419 0.000 0.991 75 I CA -0.578 60.362 61.300 -0.601 0.000 1.227 75 I CB 1.834 39.537 38.000 -0.494 0.000 1.366 75 I HN 0.780 nan 8.210 nan 0.000 0.466 76 S N 3.141 118.609 115.700 -0.388 0.000 2.436 76 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 76 S C 0.835 175.311 174.600 -0.207 0.000 1.014 76 S CA 0.456 58.500 58.200 -0.260 0.000 0.950 76 S CB 0.115 63.185 63.200 -0.216 0.000 0.784 76 S HN 0.658 nan 8.310 nan 0.000 0.504 77 S N 0.433 115.999 115.700 -0.223 0.000 2.680 77 S HA 0.445 4.914 4.470 -0.001 0.000 0.262 77 S C -1.031 173.470 174.600 -0.164 0.000 1.138 77 S CA -0.823 57.282 58.200 -0.158 0.000 1.072 77 S CB 0.641 63.765 63.200 -0.126 0.000 1.097 77 S HN 0.425 nan 8.310 nan 0.000 0.468 78 L N 5.074 126.219 121.223 -0.129 0.000 2.615 78 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 78 L C 0.049 176.884 176.870 -0.058 0.000 1.183 78 L CA 1.136 55.920 54.840 -0.093 0.000 0.933 78 L CB 0.341 42.371 42.059 -0.049 0.000 1.199 78 L HN 0.652 nan 8.230 nan 0.000 0.487 79 Q N 6.259 126.032 119.800 -0.045 0.000 2.226 79 Q HA 0.361 4.701 4.340 -0.001 0.000 0.256 79 Q C -1.742 174.276 176.000 0.031 0.000 0.962 79 Q CA -2.033 53.764 55.803 -0.011 0.000 0.887 79 Q CB 1.054 29.785 28.738 -0.011 0.000 1.282 79 Q HN 0.391 nan 8.270 nan 0.000 0.449 80 P HA -0.189 nan 4.420 nan 0.000 0.216 80 P C 0.618 177.961 177.300 0.071 0.000 1.150 80 P CA 1.223 64.351 63.100 0.047 0.000 0.843 80 P CB 0.282 32.003 31.700 0.035 0.000 0.787 81 E N -0.667 119.578 120.200 0.076 0.000 2.482 81 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 81 E C 0.228 176.925 176.600 0.162 0.000 1.147 81 E CA 0.343 56.804 56.400 0.102 0.000 0.912 81 E CB -0.485 29.273 29.700 0.096 0.000 0.938 81 E HN 0.138 nan 8.360 nan 0.000 0.519 82 D N -0.245 120.262 120.400 0.180 0.000 2.520 82 D HA 0.083 4.723 4.640 -0.001 0.000 0.223 82 D C -0.181 176.301 176.300 0.303 0.000 1.186 82 D CA -0.259 53.925 54.000 0.307 0.000 0.821 82 D CB 0.523 41.492 40.800 0.282 0.000 1.072 82 D HN 0.146 nan 8.370 nan 0.000 0.518 83 I N 2.363 123.043 120.570 0.183 0.000 2.483 83 I HA 0.361 4.531 4.170 -0.001 0.000 0.291 83 I C 0.602 176.794 176.117 0.124 0.000 1.112 83 I CA 0.162 61.557 61.300 0.158 0.000 1.350 83 I CB -0.730 37.329 38.000 0.098 0.000 1.419 83 I HN -0.101 nan 8.210 nan 0.000 0.523 84 A N 5.151 128.055 122.820 0.140 0.000 2.540 84 A HA 0.648 4.967 4.320 -0.001 0.000 0.291 84 A C -0.375 177.151 177.584 -0.096 0.000 1.083 84 A CA -0.619 51.391 52.037 -0.044 0.000 0.650 84 A CB 0.889 19.770 19.000 -0.198 0.000 1.292 84 A HN 0.427 nan 8.150 nan 0.000 0.435 85 T N 0.953 115.388 114.554 -0.198 0.000 2.889 85 T HA 0.603 4.952 4.350 -0.001 0.000 0.291 85 T C -1.270 173.188 174.700 -0.403 0.000 0.995 85 T CA 0.608 62.593 62.100 -0.192 0.000 1.092 85 T CB 0.101 68.831 68.868 -0.231 0.000 0.954 85 T HN 0.350 nan 8.240 nan 0.000 0.506 86 Y N 1.025 121.206 120.300 -0.199 0.000 2.391 86 Y HA 0.560 5.109 4.550 -0.001 0.000 0.341 86 Y C -0.712 175.101 175.900 -0.146 0.000 0.965 86 Y CA -1.239 56.821 58.100 -0.067 0.000 1.067 86 Y CB 1.311 39.822 38.460 0.086 0.000 1.199 86 Y HN 0.577 nan 8.280 nan 0.000 0.450 87 Y N 1.240 121.747 120.300 0.345 0.000 2.499 87 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 87 Y C 0.003 176.012 175.900 0.182 0.000 0.987 87 Y CA -1.424 56.836 58.100 0.265 0.000 1.044 87 Y CB 1.616 40.208 38.460 0.220 0.000 1.245 87 Y HN 0.768 nan 8.280 nan 0.000 0.461 88 c N 0.999 119.597 118.600 -0.002 0.000 2.454 88 c HA 0.921 5.490 4.570 -0.001 0.000 0.336 88 c C -0.948 173.092 174.090 -0.084 0.000 1.189 88 c CA -0.748 55.283 56.329 -0.497 0.000 1.877 88 c CB 0.864 42.563 42.510 -1.352 0.000 2.348 88 c HN 0.954 nan 8.230 nan 0.000 0.508 89 Q N 1.844 121.561 119.800 -0.137 0.000 2.280 89 Q HA 0.411 4.751 4.340 -0.001 0.000 0.259 89 Q C -0.578 175.326 176.000 -0.161 0.000 0.964 89 Q CA -0.355 55.295 55.803 -0.256 0.000 0.844 89 Q CB 0.824 29.140 28.738 -0.702 0.000 1.334 89 Q HN 0.987 nan 8.270 nan 0.000 0.423 90 H N 1.715 120.679 119.070 -0.178 0.000 2.660 90 H HA 0.243 4.799 4.556 -0.001 0.000 0.374 90 H C -1.085 174.217 175.328 -0.043 0.000 1.291 90 H CA -0.103 55.934 56.048 -0.018 0.000 1.437 90 H CB 0.696 30.460 29.762 0.004 0.000 1.509 90 H HN 0.755 nan 8.280 nan 0.000 0.614 91 F N -0.660 119.327 119.950 0.062 0.000 2.915 91 F HA 0.093 4.619 4.527 -0.000 0.000 0.347 91 F C 1.724 177.592 175.800 0.113 0.000 1.104 91 F CA -0.840 57.115 58.000 -0.076 0.000 1.126 91 F CB -0.017 38.944 39.000 -0.064 0.000 1.145 91 F HN 0.702 nan 8.300 nan 0.000 0.541 92 W N 1.995 123.588 121.300 0.488 0.000 2.313 92 W HA -0.175 4.484 4.660 -0.000 0.000 0.293 92 W C 0.326 176.908 176.519 0.104 0.000 1.216 92 W CA 1.634 59.144 57.345 0.274 0.000 1.223 92 W CB 0.233 29.878 29.460 0.309 0.000 1.138 92 W HN 0.192 nan 8.180 nan 0.000 0.535 93 S N -1.463 114.300 115.700 0.105 0.000 2.595 93 S HA 0.253 4.722 4.470 -0.001 0.000 0.270 93 S C -0.525 174.011 174.600 -0.107 0.000 1.145 93 S CA -0.368 57.736 58.200 -0.160 0.000 0.825 93 S CB 1.396 64.463 63.200 -0.223 0.000 1.107 93 S HN 0.124 nan 8.310 nan 0.000 0.461 94 T N 0.432 114.889 114.554 -0.162 0.000 2.897 94 T HA 0.665 5.015 4.350 -0.001 0.000 0.294 94 T C -2.427 172.214 174.700 -0.099 0.000 1.004 94 T CA -1.194 60.803 62.100 -0.172 0.000 1.106 94 T CB 0.394 69.171 68.868 -0.151 0.000 0.949 94 T HN 0.651 nan 8.240 nan 0.000 0.520 95 P HA 0.291 nan 4.420 nan 0.000 0.286 95 P C -0.506 176.608 177.300 -0.311 0.000 1.269 95 P CA -0.748 62.246 63.100 -0.175 0.000 0.787 95 P CB 0.779 32.412 31.700 -0.112 0.000 0.920 96 R N 1.642 121.841 120.500 -0.502 0.000 3.152 96 R HA 0.112 4.452 4.340 -0.001 0.000 0.209 96 R C 0.948 176.818 176.300 -0.716 0.000 1.649 96 R CA 0.052 55.641 56.100 -0.850 0.000 1.185 96 R CB -0.858 28.794 30.300 -1.082 0.000 1.258 96 R HN 0.560 nan 8.270 nan 0.000 0.656 97 T N -1.264 112.993 114.554 -0.496 0.000 2.860 97 T HA 0.235 4.584 4.350 -0.001 0.000 0.299 97 T C 0.094 174.622 174.700 -0.286 0.000 1.045 97 T CA -0.234 61.719 62.100 -0.245 0.000 1.071 97 T CB 0.639 69.494 68.868 -0.022 0.000 0.985 97 T HN 0.166 nan 8.240 nan 0.000 0.537 98 F N -0.274 119.623 119.950 -0.087 0.000 2.556 98 F HA 0.637 5.164 4.527 -0.001 0.000 0.327 98 F C 1.203 177.018 175.800 0.024 0.000 1.059 98 F CA -0.707 57.265 58.000 -0.048 0.000 0.953 98 F CB 1.601 40.538 39.000 -0.105 0.000 1.227 98 F HN 0.990 nan 8.300 nan 0.000 0.478 99 G N 0.133 109.129 108.800 0.325 0.000 2.634 99 G HA2 0.136 4.095 3.960 -0.001 0.000 0.255 99 G HA3 0.136 4.095 3.960 -0.001 0.000 0.255 99 G C 0.501 175.591 174.900 0.316 0.000 1.205 99 G CA -0.361 44.886 45.100 0.245 0.000 0.884 99 G HN 0.810 nan 8.290 nan 0.000 0.549 100 Q N -0.304 119.637 119.800 0.234 0.000 2.291 100 Q HA 0.221 4.560 4.340 -0.001 0.000 0.205 100 Q C 1.048 177.212 176.000 0.274 0.000 0.970 100 Q CA 1.025 56.956 55.803 0.214 0.000 0.876 100 Q CB -0.290 28.534 28.738 0.144 0.000 0.935 100 Q HN 1.537 nan 8.270 nan 0.000 0.455 101 G N 0.086 109.017 108.800 0.219 0.000 3.039 101 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 101 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 101 G C -0.740 174.116 174.900 -0.074 0.000 1.066 101 G CA -0.233 44.756 45.100 -0.185 0.000 0.774 101 G HN 0.144 nan 8.290 nan 0.000 0.591 102 T N 3.849 118.380 114.554 -0.039 0.000 2.767 102 T HA 0.487 4.837 4.350 -0.001 0.000 0.284 102 T C 0.373 175.127 174.700 0.090 0.000 0.973 102 T CA -0.483 61.669 62.100 0.086 0.000 0.996 102 T CB 1.448 70.424 68.868 0.180 0.000 0.927 102 T HN 0.485 nan 8.240 nan 0.000 0.456 103 K N 4.072 124.516 120.400 0.074 0.000 2.263 103 K HA 0.322 4.642 4.320 -0.001 0.000 0.282 103 K C -0.717 175.952 176.600 0.116 0.000 1.089 103 K CA -0.305 56.028 56.287 0.078 0.000 0.907 103 K CB 0.510 33.041 32.500 0.052 0.000 1.148 103 K HN 0.379 nan 8.250 nan 0.000 0.470 104 V N 4.204 124.226 119.914 0.179 0.000 2.461 104 V HA 0.253 4.373 4.120 -0.001 0.000 0.275 104 V C 0.182 176.350 176.094 0.123 0.000 1.047 104 V CA -0.310 62.094 62.300 0.175 0.000 0.955 104 V CB 1.090 33.092 31.823 0.298 0.000 0.988 104 V HN 0.642 nan 8.190 nan 0.000 0.471 105 E N 3.744 123.994 120.200 0.083 0.000 2.275 105 E HA 0.420 4.770 4.350 -0.001 0.000 0.270 105 E C -1.058 175.570 176.600 0.047 0.000 0.882 105 E CA -0.874 55.563 56.400 0.062 0.000 0.758 105 E CB 2.206 31.935 29.700 0.049 0.000 1.195 105 E HN 0.443 nan 8.360 nan 0.000 0.419 106 I N 3.122 123.717 120.570 0.042 0.000 2.662 106 I HA -0.059 4.111 4.170 -0.001 0.000 0.285 106 I C 0.748 176.878 176.117 0.022 0.000 1.161 106 I CA 0.473 61.790 61.300 0.030 0.000 1.415 106 I CB -0.097 37.920 38.000 0.028 0.000 1.385 106 I HN 0.464 nan 8.210 nan 0.000 0.552 107 K N 8.065 128.475 120.400 0.017 0.000 2.319 107 K HA -0.026 4.294 4.320 -0.001 0.000 0.277 107 K C 0.563 177.170 176.600 0.012 0.000 1.111 107 K CA -0.163 56.132 56.287 0.013 0.000 1.093 107 K CB 0.299 32.803 32.500 0.008 0.000 0.910 107 K HN 0.598 nan 8.250 nan 0.000 0.452 108 R N 0.000 120.508 120.500 0.013 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 108 R CA 0.000 56.107 56.100 0.011 0.000 0.921 108 R CB 0.000 30.308 30.300 0.013 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535