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 1j05_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT MScRAGIFGV GFLHWYQQKP GQPPKLLIYR DATA SEQUENCE ASNLESGIPV RFSGTGSRTD FTLIIDPVEA DDVATYYcQQ TNEDPYTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 I N 0.916 121.488 120.570 0.004 0.000 2.337 2 I HA 0.317 4.487 4.170 0.001 0.000 0.291 2 I C -0.118 176.001 176.117 0.004 0.000 1.046 2 I CA -1.032 60.268 61.300 0.001 0.000 1.324 2 I CB 1.122 39.115 38.000 -0.012 0.000 1.409 2 I HN 0.202 nan 8.210 nan 0.000 0.494 3 V N 7.949 127.872 119.914 0.015 0.000 2.530 3 V HA 0.249 4.370 4.120 0.001 0.000 0.282 3 V C 0.264 176.374 176.094 0.027 0.000 1.048 3 V CA -0.321 61.994 62.300 0.025 0.000 0.997 3 V CB 1.133 32.974 31.823 0.031 0.000 0.987 3 V HN 0.467 nan 8.190 nan 0.000 0.477 4 L N 4.581 125.823 121.223 0.032 0.000 2.313 4 L HA 0.558 4.898 4.340 0.001 0.000 0.283 4 L C 0.006 176.914 176.870 0.064 0.000 1.013 4 L CA -0.242 54.617 54.840 0.032 0.000 0.816 4 L CB 1.891 43.944 42.059 -0.010 0.000 1.236 4 L HN 0.556 nan 8.230 nan 0.000 0.419 5 T N 2.428 117.027 114.554 0.074 0.000 2.770 5 T HA 0.386 4.736 4.350 0.001 0.000 0.283 5 T C -0.356 174.410 174.700 0.109 0.000 0.988 5 T CA -0.560 61.592 62.100 0.086 0.000 0.957 5 T CB 1.504 70.416 68.868 0.074 0.000 0.930 5 T HN 0.483 nan 8.240 nan 0.000 0.443 6 Q N 1.540 121.413 119.800 0.122 0.000 2.235 6 Q HA 0.729 5.070 4.340 0.001 0.000 0.256 6 Q C -0.465 175.610 176.000 0.125 0.000 0.951 6 Q CA -0.703 55.192 55.803 0.154 0.000 0.890 6 Q CB 1.936 30.782 28.738 0.181 0.000 1.279 6 Q HN 0.637 nan 8.270 nan 0.000 0.444 7 S N 1.370 117.147 115.700 0.129 0.000 2.550 7 S HA 0.612 5.082 4.470 0.001 0.000 0.270 7 S C -2.749 171.899 174.600 0.080 0.000 1.145 7 S CA -1.361 56.893 58.200 0.090 0.000 0.852 7 S CB 1.575 64.819 63.200 0.073 0.000 1.119 7 S HN 0.369 nan 8.310 nan 0.000 0.465 8 P HA 0.312 nan 4.420 nan 0.000 0.274 8 P C 0.535 177.866 177.300 0.052 0.000 1.256 8 P CA -0.238 62.889 63.100 0.045 0.000 0.795 8 P CB 0.628 32.344 31.700 0.028 0.000 1.038 9 A N 0.910 123.758 122.820 0.046 0.000 1.933 9 A HA -0.036 4.284 4.320 0.001 0.000 0.218 9 A C 1.322 178.929 177.584 0.038 0.000 1.175 9 A CA 1.772 53.837 52.037 0.045 0.000 0.628 9 A CB -0.764 18.261 19.000 0.040 0.000 0.814 9 A HN 0.634 nan 8.150 nan 0.000 0.444 10 S N -1.672 114.048 115.700 0.033 0.000 2.541 10 S HA 0.607 5.077 4.470 0.001 0.000 0.280 10 S C -1.503 173.111 174.600 0.024 0.000 1.112 10 S CA -0.578 57.640 58.200 0.030 0.000 0.925 10 S CB 1.402 64.617 63.200 0.026 0.000 1.067 10 S HN 0.745 nan 8.310 nan 0.000 0.479 11 L N 4.117 125.355 121.223 0.024 0.000 2.439 11 L HA 0.882 5.223 4.340 0.001 0.000 0.270 11 L C -0.594 176.280 176.870 0.007 0.000 0.972 11 L CA -0.222 54.623 54.840 0.009 0.000 0.836 11 L CB 1.446 43.502 42.059 -0.005 0.000 1.255 11 L HN 0.852 nan 8.230 nan 0.000 0.404 12 A N 4.644 127.465 122.820 0.001 0.000 2.276 12 A HA 0.782 5.102 4.320 0.001 0.000 0.316 12 A C -1.163 176.414 177.584 -0.012 0.000 1.229 12 A CA -0.407 51.630 52.037 -0.000 0.000 0.851 12 A CB 1.378 20.379 19.000 0.002 0.000 1.165 12 A HN 0.994 nan 8.150 nan 0.000 0.513 13 V N 2.569 122.473 119.914 -0.016 0.000 2.925 13 V HA 0.636 4.757 4.120 0.001 0.000 0.311 13 V C 0.121 176.200 176.094 -0.025 0.000 1.104 13 V CA -0.401 61.882 62.300 -0.029 0.000 0.954 13 V CB 2.326 34.120 31.823 -0.049 0.000 1.022 13 V HN 0.938 nan 8.190 nan 0.000 0.427 14 S N 5.120 120.804 115.700 -0.027 0.000 2.576 14 S HA 0.516 4.987 4.470 0.001 0.000 0.276 14 S C -0.106 174.477 174.600 -0.028 0.000 1.339 14 S CA -0.339 57.847 58.200 -0.023 0.000 1.039 14 S CB 0.585 63.772 63.200 -0.022 0.000 0.902 14 S HN 0.643 nan 8.310 nan 0.000 0.516 15 L N 2.308 123.518 121.223 -0.022 0.000 2.525 15 L HA 0.276 4.616 4.340 0.001 0.000 0.278 15 L C 1.616 178.467 176.870 -0.032 0.000 1.218 15 L CA 0.701 55.526 54.840 -0.025 0.000 0.878 15 L CB -0.214 41.836 42.059 -0.016 0.000 1.127 15 L HN 1.022 nan 8.230 nan 0.000 0.492 16 G N 0.824 109.599 108.800 -0.042 0.000 2.225 16 G HA2 -0.205 3.755 3.960 0.001 0.000 0.254 16 G HA3 -0.205 3.755 3.960 0.001 0.000 0.254 16 G C 0.389 175.256 174.900 -0.055 0.000 0.988 16 G CA -0.316 44.757 45.100 -0.045 0.000 0.625 16 G HN 0.504 nan 8.290 nan 0.000 0.527 17 Q N -0.152 119.614 119.800 -0.057 0.000 2.171 17 Q HA 0.559 4.899 4.340 0.001 0.000 0.217 17 Q C 0.657 176.604 176.000 -0.089 0.000 0.995 17 Q CA -0.659 55.105 55.803 -0.064 0.000 0.979 17 Q CB 0.571 29.278 28.738 -0.053 0.000 1.152 17 Q HN 0.537 nan 8.270 nan 0.000 0.525 18 R N -0.181 120.264 120.500 -0.092 0.000 2.349 18 R HA 0.565 4.905 4.340 0.001 0.000 0.299 18 R C -1.121 175.103 176.300 -0.128 0.000 1.027 18 R CA -0.160 55.867 56.100 -0.121 0.000 0.958 18 R CB 0.677 30.912 30.300 -0.108 0.000 1.047 18 R HN 0.593 nan 8.270 nan 0.000 0.468 19 A N 3.310 126.026 122.820 -0.174 0.000 2.276 19 A HA 0.424 4.745 4.320 0.001 0.000 0.316 19 A C -0.849 176.609 177.584 -0.211 0.000 1.229 19 A CA -0.476 51.451 52.037 -0.184 0.000 0.851 19 A CB 1.399 20.262 19.000 -0.228 0.000 1.165 19 A HN 0.726 nan 8.150 nan 0.000 0.513 20 T N 3.752 118.207 114.554 -0.164 0.000 2.809 20 T HA 0.552 4.902 4.350 0.001 0.000 0.284 20 T C -0.362 174.254 174.700 -0.140 0.000 0.992 20 T CA -0.033 61.970 62.100 -0.161 0.000 0.957 20 T CB 0.654 69.460 68.868 -0.105 0.000 0.942 20 T HN 0.628 nan 8.240 nan 0.000 0.439 21 M N 2.566 122.051 119.600 -0.192 0.000 2.311 21 M HA 0.475 4.955 4.480 0.001 0.000 0.325 21 M C 0.040 176.351 176.300 0.018 0.000 1.061 21 M CA -0.679 54.553 55.300 -0.114 0.000 0.957 21 M CB 2.099 34.559 32.600 -0.232 0.000 1.646 21 M HN 0.536 nan 8.290 nan 0.000 0.434 22 S N 1.899 117.695 115.700 0.159 0.000 2.525 22 S HA 0.609 5.079 4.470 0.001 0.000 0.290 22 S C -1.273 173.563 174.600 0.392 0.000 1.152 22 S CA -0.561 57.794 58.200 0.258 0.000 1.072 22 S CB 1.286 64.576 63.200 0.150 0.000 1.027 22 S HN 0.900 nan 8.310 nan 0.000 0.500 23 c N 5.832 124.699 118.600 0.445 0.000 2.397 23 c HA 0.672 5.243 4.570 0.001 0.000 0.325 23 c C -0.757 173.502 174.090 0.281 0.000 1.201 23 c CA -0.597 55.910 56.329 0.297 0.000 1.377 23 c CB -0.030 42.527 42.510 0.078 0.000 2.038 23 c HN 1.040 nan 8.230 nan 0.000 0.457 24 R N 4.121 124.732 120.500 0.185 0.000 2.437 24 R HA 0.701 5.041 4.340 0.001 0.000 0.310 24 R C -0.355 176.023 176.300 0.131 0.000 0.955 24 R CA -0.225 55.974 56.100 0.164 0.000 0.851 24 R CB 1.838 32.202 30.300 0.106 0.000 1.161 24 R HN 0.819 nan 8.270 nan 0.000 0.446 25 A N 1.365 124.279 122.820 0.156 0.000 2.309 25 A HA 0.443 4.764 4.320 0.001 0.000 0.298 25 A C 1.119 178.744 177.584 0.068 0.000 1.165 25 A CA -0.492 51.605 52.037 0.100 0.000 0.821 25 A CB 1.011 20.085 19.000 0.123 0.000 1.102 25 A HN 0.921 nan 8.150 nan 0.000 0.500 26 G N 1.056 109.883 108.800 0.044 0.000 2.882 26 G HA2 0.299 4.260 3.960 0.001 0.000 0.206 26 G HA3 0.299 4.260 3.960 0.001 0.000 0.206 26 G C 0.184 175.099 174.900 0.024 0.000 1.155 26 G CA 0.384 45.503 45.100 0.032 0.000 0.800 26 G HN 0.497 nan 8.290 nan 0.000 0.524 27 I N 0.401 120.794 120.570 -0.295 0.000 2.495 27 I HA 0.344 4.515 4.170 0.001 0.000 0.277 27 I C -0.445 175.525 176.117 -0.245 0.000 1.045 27 I CA -1.494 59.521 61.300 -0.475 0.000 1.135 27 I CB -0.021 37.626 38.000 -0.588 0.000 1.241 27 I HN 0.066 nan 8.210 nan 0.000 0.469 28 F N 3.984 123.917 119.950 -0.028 0.000 3.039 28 F HA -0.171 4.357 4.527 0.002 0.000 0.287 28 F C 1.512 177.330 175.800 0.029 0.000 0.956 28 F CA 0.849 58.852 58.000 0.005 0.000 0.971 28 F CB -2.121 36.888 39.000 0.015 0.000 0.943 28 F HN 0.847 nan 8.300 nan 0.000 0.766 29 G N -0.868 108.011 108.800 0.131 0.000 2.198 29 G HA2 -0.098 3.863 3.960 0.001 0.000 0.260 29 G HA3 -0.098 3.863 3.960 0.001 0.000 0.260 29 G C -0.204 174.788 174.900 0.154 0.000 1.025 29 G CA 0.051 45.225 45.100 0.123 0.000 0.769 29 G HN 0.873 nan 8.290 nan 0.000 0.507 30 V N 0.436 120.454 119.914 0.174 0.000 2.407 30 V HA 0.709 4.830 4.120 0.001 0.000 0.291 30 V C 0.923 177.193 176.094 0.294 0.000 1.018 30 V CA -0.177 62.275 62.300 0.252 0.000 0.842 30 V CB 1.644 33.674 31.823 0.344 0.000 0.996 30 V HN 0.733 nan 8.190 nan 0.000 0.426 31 G N 3.941 112.926 108.800 0.309 0.000 2.349 31 G HA2 0.445 4.405 3.960 0.001 0.000 0.281 31 G HA3 0.445 4.405 3.960 0.001 0.000 0.281 31 G C -0.534 174.515 174.900 0.248 0.000 1.182 31 G CA -0.172 45.112 45.100 0.307 0.000 0.899 31 G HN 0.472 nan 8.290 nan 0.000 0.455 32 F N 3.514 123.361 119.950 -0.172 0.000 2.509 32 F HA 0.336 4.863 4.527 0.000 0.000 0.344 32 F C 0.144 175.518 175.800 -0.709 0.000 1.197 32 F CA -1.213 56.617 58.000 -0.284 0.000 1.294 32 F CB 0.550 39.473 39.000 -0.128 0.000 1.643 32 F HN 0.082 nan 8.300 nan 0.000 0.596 33 L N 3.170 123.906 121.223 -0.812 0.000 2.404 33 L HA 0.446 4.787 4.340 0.001 0.000 0.272 33 L C -1.221 175.059 176.870 -0.982 0.000 0.980 33 L CA -0.335 53.884 54.840 -1.035 0.000 0.836 33 L CB 1.143 42.394 42.059 -1.347 0.000 1.238 33 L HN 0.441 nan 8.230 nan 0.000 0.408 34 H N 2.978 121.797 119.070 -0.418 0.000 2.670 34 H HA 0.535 5.091 4.556 0.001 0.000 0.361 34 H C -1.496 173.584 175.328 -0.413 0.000 1.169 34 H CA -0.423 55.435 56.048 -0.317 0.000 1.198 34 H CB 1.673 31.288 29.762 -0.246 0.000 1.700 34 H HN 0.537 nan 8.280 nan 0.000 0.542 35 W N 1.231 122.470 121.300 -0.100 0.000 2.702 35 W HA 0.465 5.125 4.660 0.001 0.000 0.331 35 W C -1.309 175.096 176.519 -0.191 0.000 1.049 35 W CA -0.563 56.777 57.345 -0.007 0.000 1.230 35 W CB 1.178 30.675 29.460 0.062 0.000 1.408 35 W HN 0.455 nan 8.180 nan 0.000 0.492 36 Y N 1.199 121.793 120.300 0.489 0.000 2.499 36 Y HA 0.382 4.932 4.550 0.001 0.000 0.347 36 Y C -0.030 176.054 175.900 0.306 0.000 0.987 36 Y CA -1.333 56.964 58.100 0.330 0.000 1.044 36 Y CB 2.165 40.798 38.460 0.290 0.000 1.245 36 Y HN 0.301 nan 8.280 nan 0.000 0.461 37 Q N 2.579 122.532 119.800 0.257 0.000 2.309 37 Q HA 0.463 4.804 4.340 0.001 0.000 0.264 37 Q C -1.554 174.431 176.000 -0.025 0.000 1.008 37 Q CA -0.841 54.907 55.803 -0.091 0.000 0.853 37 Q CB 2.007 30.665 28.738 -0.133 0.000 1.314 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 2.974 122.707 119.800 -0.112 0.000 2.285 38 Q HA 0.402 4.742 4.340 0.001 0.000 0.269 38 Q C -1.686 174.283 176.000 -0.051 0.000 1.030 38 Q CA -0.553 55.249 55.803 -0.001 0.000 0.788 38 Q CB 1.805 30.623 28.738 0.132 0.000 1.266 38 Q HN 0.555 nan 8.270 nan 0.000 0.438 39 K N 3.204 123.587 120.400 -0.028 0.000 2.221 39 K HA 0.571 4.891 4.320 0.001 0.000 0.243 39 K C -2.585 174.012 176.600 -0.005 0.000 0.968 39 K CA -2.141 54.133 56.287 -0.020 0.000 0.846 39 K CB 1.427 33.918 32.500 -0.014 0.000 1.141 39 K HN 0.399 nan 8.250 nan 0.000 0.434 40 P HA -0.035 nan 4.420 nan 0.000 0.264 40 P C 0.463 177.762 177.300 -0.002 0.000 1.193 40 P CA 0.883 63.983 63.100 0.001 0.000 0.763 40 P CB 0.391 32.092 31.700 0.003 0.000 0.810 41 G N 1.646 110.443 108.800 -0.005 0.000 2.179 41 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 41 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 41 G C -0.038 174.857 174.900 -0.009 0.000 0.977 41 G CA -0.195 44.901 45.100 -0.007 0.000 0.641 41 G HN 0.589 nan 8.290 nan 0.000 0.533 42 Q N 0.299 120.093 119.800 -0.009 0.000 2.387 42 Q HA 0.568 4.909 4.340 0.001 0.000 0.273 42 Q C -2.471 173.519 176.000 -0.016 0.000 1.089 42 Q CA -2.055 53.742 55.803 -0.009 0.000 0.824 42 Q CB 2.709 31.445 28.738 -0.003 0.000 1.367 42 Q HN 0.230 nan 8.270 nan 0.000 0.443 43 P HA 0.236 nan 4.420 nan 0.000 0.274 43 P C -2.585 174.710 177.300 -0.008 0.000 1.256 43 P CA -1.508 61.573 63.100 -0.030 0.000 0.795 43 P CB -0.473 31.213 31.700 -0.024 0.000 1.038 44 P HA 0.149 nan 4.420 nan 0.000 0.268 44 P C -0.347 177.036 177.300 0.138 0.000 1.208 44 P CA 0.315 63.447 63.100 0.054 0.000 0.777 44 P CB 0.335 31.991 31.700 -0.073 0.000 0.875 45 K N 2.664 123.188 120.400 0.206 0.000 2.376 45 K HA 0.358 4.679 4.320 0.001 0.000 0.257 45 K C -0.916 175.808 176.600 0.207 0.000 0.939 45 K CA -0.992 55.392 56.287 0.163 0.000 0.809 45 K CB 0.757 33.290 32.500 0.056 0.000 1.121 45 K HN 0.250 nan 8.250 nan 0.000 0.425 46 L N 5.823 127.134 121.223 0.147 0.000 2.462 46 L HA 0.090 4.430 4.340 0.001 0.000 0.272 46 L C 0.060 176.874 176.870 -0.094 0.000 1.166 46 L CA 0.658 55.441 54.840 -0.096 0.000 0.880 46 L CB 0.399 42.409 42.059 -0.082 0.000 1.142 46 L HN 0.867 nan 8.230 nan 0.000 0.473 47 L N 5.245 126.395 121.223 -0.120 0.000 2.435 47 L HA 0.314 4.654 4.340 0.001 0.000 0.195 47 L C -0.054 176.793 176.870 -0.040 0.000 1.072 47 L CA 0.055 54.827 54.840 -0.114 0.000 0.833 47 L CB 0.114 42.104 42.059 -0.116 0.000 1.081 47 L HN 0.429 nan 8.230 nan 0.000 0.485 48 I N -0.122 120.464 120.570 0.027 0.000 2.569 48 I HA 0.258 4.428 4.170 0.001 0.000 0.290 48 I C -1.176 174.998 176.117 0.094 0.000 1.088 48 I CA -0.620 60.712 61.300 0.053 0.000 1.047 48 I CB 1.786 39.890 38.000 0.172 0.000 1.237 48 I HN 0.025 nan 8.210 nan 0.000 0.421 49 Y N 3.022 123.341 120.300 0.032 0.000 2.509 49 Y HA 0.691 5.241 4.550 0.001 0.000 0.341 49 Y C 0.594 176.563 175.900 0.115 0.000 1.038 49 Y CA -1.477 56.669 58.100 0.076 0.000 1.089 49 Y CB 1.041 39.423 38.460 -0.129 0.000 1.241 49 Y HN 0.584 nan 8.280 nan 0.000 0.468 50 R N 2.022 122.712 120.500 0.317 0.000 3.251 50 R HA -0.237 4.104 4.340 0.001 0.000 0.249 50 R C 0.846 177.161 176.300 0.025 0.000 0.949 50 R CA 0.672 56.806 56.100 0.056 0.000 0.645 50 R CB -1.703 28.636 30.300 0.065 0.000 1.065 50 R HN 1.571 nan 8.270 nan 0.000 0.452 51 A N -1.652 121.175 122.820 0.013 0.000 2.617 51 A HA -0.383 3.938 4.320 0.001 0.000 0.236 51 A C 1.276 178.962 177.584 0.169 0.000 0.551 51 A CA 2.354 54.477 52.037 0.144 0.000 1.144 51 A CB -1.809 17.367 19.000 0.293 0.000 1.384 51 A HN 1.290 nan 8.150 nan 0.000 0.694 52 S N -1.415 114.308 115.700 0.039 0.000 2.911 52 S HA 0.283 4.754 4.470 0.001 0.000 0.261 52 S C -0.255 174.279 174.600 -0.111 0.000 1.021 52 S CA 0.213 58.419 58.200 0.009 0.000 1.222 52 S CB -0.207 63.016 63.200 0.037 0.000 1.171 52 S HN 0.639 nan 8.310 nan 0.000 0.669 53 N N 2.168 120.685 118.700 -0.306 0.000 2.422 53 N HA 0.395 5.136 4.740 0.001 0.000 0.266 53 N C -1.221 174.012 175.510 -0.461 0.000 1.007 53 N CA -0.369 52.372 53.050 -0.517 0.000 0.941 53 N CB 1.429 39.210 38.487 -1.177 0.000 1.115 53 N HN 0.182 nan 8.380 nan 0.000 0.492 54 L N 1.919 123.025 121.223 -0.195 0.000 2.410 54 L HA 0.041 4.381 4.340 0.001 0.000 0.273 54 L C 0.948 177.829 176.870 0.019 0.000 1.152 54 L CA 0.140 54.936 54.840 -0.072 0.000 0.855 54 L CB 0.149 42.203 42.059 -0.008 0.000 1.129 54 L HN 0.483 nan 8.230 nan 0.000 0.463 55 E N 2.089 122.339 120.200 0.083 0.000 2.392 55 E HA 0.071 4.422 4.350 0.001 0.000 0.264 55 E C -0.071 176.576 176.600 0.078 0.000 1.024 55 E CA 0.135 56.632 56.400 0.162 0.000 0.903 55 E CB 0.818 30.579 29.700 0.103 0.000 0.963 55 E HN 0.488 nan 8.360 nan 0.000 0.432 56 S N 2.780 118.527 115.700 0.078 0.000 2.558 56 S HA 0.333 4.804 4.470 0.001 0.000 0.293 56 S C 1.095 175.709 174.600 0.024 0.000 1.292 56 S CA 1.092 59.319 58.200 0.045 0.000 1.063 56 S CB -0.362 62.859 63.200 0.035 0.000 0.831 56 S HN 0.996 nan 8.310 nan 0.000 0.499 57 G N 3.896 112.708 108.800 0.020 0.000 2.217 57 G HA2 -0.200 3.760 3.960 0.001 0.000 0.246 57 G HA3 -0.200 3.760 3.960 0.001 0.000 0.246 57 G C 0.147 175.050 174.900 0.005 0.000 0.990 57 G CA 0.052 45.160 45.100 0.013 0.000 0.627 57 G HN 0.645 nan 8.290 nan 0.000 0.522 58 I N 2.568 123.133 120.570 -0.007 0.000 2.474 58 I HA 0.311 4.482 4.170 0.001 0.000 0.287 58 I C -1.534 174.610 176.117 0.044 0.000 1.048 58 I CA -2.683 58.591 61.300 -0.043 0.000 1.383 58 I CB 0.441 38.369 38.000 -0.120 0.000 1.412 58 I HN -0.093 nan 8.210 nan 0.000 0.531 59 P HA -0.009 nan 4.420 nan 0.000 0.267 59 P C 1.108 178.541 177.300 0.221 0.000 1.200 59 P CA -0.206 63.004 63.100 0.183 0.000 0.772 59 P CB 0.481 32.332 31.700 0.252 0.000 0.855 60 V N 1.415 121.401 119.914 0.120 0.000 3.078 60 V HA -0.190 3.931 4.120 0.001 0.000 0.265 60 V C 1.747 177.874 176.094 0.056 0.000 1.122 60 V CA 1.412 63.762 62.300 0.082 0.000 1.141 60 V CB -1.446 30.400 31.823 0.039 0.000 0.735 60 V HN 0.555 nan 8.190 nan 0.000 0.498 61 R N -0.618 119.902 120.500 0.033 0.000 2.328 61 R HA 0.087 4.427 4.340 0.001 0.000 0.207 61 R C 0.219 176.364 176.300 -0.259 0.000 1.056 61 R CA 0.382 56.409 56.100 -0.122 0.000 1.016 61 R CB -0.509 29.678 30.300 -0.188 0.000 0.872 61 R HN 0.474 nan 8.270 nan 0.000 0.471 62 F N 1.874 121.789 119.950 -0.059 0.000 2.394 62 F HA 0.300 4.828 4.527 0.001 0.000 0.340 62 F C 0.563 176.306 175.800 -0.095 0.000 1.105 62 F CA -0.165 57.781 58.000 -0.090 0.000 1.124 62 F CB 1.647 40.610 39.000 -0.061 0.000 1.145 62 F HN 0.094 nan 8.300 nan 0.000 0.505 63 S N 1.072 116.777 115.700 0.008 0.000 2.607 63 S HA 0.933 5.403 4.470 0.001 0.000 0.273 63 S C -0.757 173.801 174.600 -0.070 0.000 1.148 63 S CA -0.855 57.334 58.200 -0.019 0.000 0.833 63 S CB 1.747 64.923 63.200 -0.040 0.000 1.130 63 S HN 0.941 nan 8.310 nan 0.000 0.470 64 G N 0.314 109.099 108.800 -0.025 0.000 2.620 64 G HA2 0.746 4.707 3.960 0.001 0.000 0.301 64 G HA3 0.746 4.707 3.960 0.001 0.000 0.301 64 G C -0.772 174.180 174.900 0.087 0.000 1.347 64 G CA -0.392 44.716 45.100 0.012 0.000 0.971 64 G HN 1.298 nan 8.290 nan 0.000 0.488 65 T N -2.131 112.510 114.554 0.144 0.000 2.896 65 T HA 0.924 5.274 4.350 0.001 0.000 0.297 65 T C 0.116 174.937 174.700 0.201 0.000 1.108 65 T CA -0.038 62.139 62.100 0.129 0.000 1.004 65 T CB 1.914 70.808 68.868 0.044 0.000 1.159 65 T HN 2.516 nan 8.240 nan 0.000 0.499 66 G N 0.173 109.025 108.800 0.086 0.000 2.406 66 G HA2 0.378 4.338 3.960 0.001 0.000 0.680 66 G HA3 0.378 4.338 3.960 0.001 0.000 0.680 66 G C 0.054 174.909 174.900 -0.074 0.000 1.338 66 G CA 0.418 45.413 45.100 -0.174 0.000 0.941 66 G HN 2.005 nan 8.290 nan 0.000 0.633 67 S N -1.319 114.196 115.700 -0.309 0.000 2.546 67 S HA 0.274 4.744 4.470 0.001 0.000 0.282 67 S C 1.385 176.036 174.600 0.084 0.000 1.074 67 S CA 0.838 59.082 58.200 0.073 0.000 1.254 67 S CB 0.613 63.851 63.200 0.064 0.000 1.103 67 S HN 0.733 nan 8.310 nan 0.000 0.589 68 R N 1.039 121.429 120.500 -0.184 0.000 2.086 68 R HA 0.259 4.600 4.340 0.001 0.000 0.194 68 R C 1.924 178.264 176.300 0.067 0.000 1.312 68 R CA 1.436 57.534 56.100 -0.004 0.000 1.145 68 R CB -0.132 30.137 30.300 -0.053 0.000 1.050 68 R HN 0.525 nan 8.270 nan 0.000 0.479 69 T N -2.588 111.907 114.554 -0.098 0.000 2.964 69 T HA 0.222 4.572 4.350 0.001 0.000 0.250 69 T C -0.203 174.452 174.700 -0.076 0.000 0.982 69 T CA -0.194 61.924 62.100 0.030 0.000 0.959 69 T CB 0.370 69.244 68.868 0.010 0.000 1.141 69 T HN -0.053 nan 8.240 nan 0.000 0.494 70 D N 0.644 120.783 120.400 -0.435 0.000 2.308 70 D HA 0.634 5.274 4.640 0.001 0.000 0.242 70 D C -1.390 174.545 176.300 -0.609 0.000 1.059 70 D CA -0.351 53.472 54.000 -0.295 0.000 0.830 70 D CB 1.225 41.928 40.800 -0.161 0.000 1.161 70 D HN 0.215 nan 8.370 nan 0.000 0.494 71 F N 0.461 120.485 119.950 0.125 0.000 2.588 71 F HA 0.620 5.148 4.527 0.001 0.000 0.314 71 F C 0.201 176.173 175.800 0.287 0.000 1.069 71 F CA -0.844 57.284 58.000 0.214 0.000 0.931 71 F CB 2.339 41.495 39.000 0.261 0.000 1.260 71 F HN 0.128 nan 8.300 nan 0.000 0.465 72 T N 0.183 114.978 114.554 0.402 0.000 2.912 72 T HA 0.677 5.028 4.350 0.001 0.000 0.299 72 T C -1.602 173.024 174.700 -0.124 0.000 1.052 72 T CA -0.763 61.439 62.100 0.170 0.000 0.996 72 T CB 1.801 70.680 68.868 0.018 0.000 1.070 72 T HN 0.557 nan 8.240 nan 0.000 0.465 73 L N 2.910 123.738 121.223 -0.658 0.000 2.282 73 L HA 0.741 5.082 4.340 0.001 0.000 0.288 73 L C -1.202 175.351 176.870 -0.530 0.000 1.033 73 L CA -0.839 53.420 54.840 -0.969 0.000 0.807 73 L CB 0.444 41.446 42.059 -1.762 0.000 1.209 73 L HN 0.760 nan 8.230 nan 0.000 0.423 74 I N 6.175 126.519 120.570 -0.376 0.000 2.465 74 I HA 0.441 4.611 4.170 0.001 0.000 0.291 74 I C -0.714 175.189 176.117 -0.357 0.000 1.014 74 I CA -0.427 60.692 61.300 -0.301 0.000 1.093 74 I CB 1.841 39.721 38.000 -0.199 0.000 1.267 74 I HN 0.472 nan 8.210 nan 0.000 0.431 75 I N 5.070 125.393 120.570 -0.413 0.000 2.418 75 I HA 0.443 4.613 4.170 0.001 0.000 0.287 75 I C -1.201 174.698 176.117 -0.364 0.000 1.008 75 I CA -0.322 60.641 61.300 -0.561 0.000 1.104 75 I CB 1.742 39.323 38.000 -0.699 0.000 1.264 75 I HN 0.475 nan 8.210 nan 0.000 0.438 76 D N 8.589 128.803 120.400 -0.310 0.000 2.591 76 D HA 0.326 4.966 4.640 0.001 0.000 0.222 76 D C -2.850 173.354 176.300 -0.159 0.000 1.360 76 D CA -1.028 52.853 54.000 -0.198 0.000 0.967 76 D CB 2.810 43.517 40.800 -0.155 0.000 1.456 76 D HN 0.167 nan 8.370 nan 0.000 0.588 77 P HA 0.337 nan 4.420 nan 0.000 0.290 77 P C -0.324 176.889 177.300 -0.147 0.000 1.275 77 P CA -0.596 62.431 63.100 -0.122 0.000 0.841 77 P CB 1.550 33.202 31.700 -0.080 0.000 1.042 78 V N 3.241 123.072 119.914 -0.137 0.000 2.637 78 V HA 0.071 4.191 4.120 0.001 0.000 0.296 78 V C 0.880 176.931 176.094 -0.071 0.000 1.046 78 V CA 0.360 62.582 62.300 -0.130 0.000 1.066 78 V CB 0.213 31.971 31.823 -0.108 0.000 0.968 78 V HN 0.566 nan 8.190 nan 0.000 0.483 79 E N 2.641 122.813 120.200 -0.047 0.000 2.235 79 E HA 0.520 4.870 4.350 0.001 0.000 0.265 79 E C 0.860 177.471 176.600 0.019 0.000 0.940 79 E CA -0.277 56.120 56.400 -0.006 0.000 0.819 79 E CB 1.882 31.590 29.700 0.015 0.000 1.206 79 E HN 0.589 nan 8.360 nan 0.000 0.409 80 A N 1.639 124.473 122.820 0.023 0.000 2.019 80 A HA -0.176 4.145 4.320 0.001 0.000 0.219 80 A C 1.152 178.767 177.584 0.051 0.000 1.164 80 A CA 1.764 53.819 52.037 0.031 0.000 0.644 80 A CB -0.408 18.606 19.000 0.024 0.000 0.805 80 A HN 0.569 nan 8.150 nan 0.000 0.449 81 D N -0.479 119.959 120.400 0.062 0.000 2.323 81 D HA -0.025 4.615 4.640 0.001 0.000 0.239 81 D C -0.161 176.218 176.300 0.131 0.000 1.129 81 D CA 0.323 54.371 54.000 0.080 0.000 0.865 81 D CB -0.282 40.563 40.800 0.074 0.000 0.913 81 D HN 0.298 nan 8.370 nan 0.000 0.517 82 D N 0.103 120.592 120.400 0.148 0.000 2.349 82 D HA 0.034 4.675 4.640 0.001 0.000 0.214 82 D C 0.295 176.748 176.300 0.255 0.000 1.063 82 D CA -0.121 54.032 54.000 0.256 0.000 0.847 82 D CB 0.829 41.738 40.800 0.181 0.000 0.933 82 D HN 0.084 nan 8.370 nan 0.000 0.513 83 V N 1.334 121.336 119.914 0.146 0.000 2.485 83 V HA 0.437 4.558 4.120 0.001 0.000 0.287 83 V C 0.557 176.700 176.094 0.081 0.000 1.022 83 V CA 0.290 62.660 62.300 0.117 0.000 1.067 83 V CB 0.289 32.153 31.823 0.068 0.000 0.967 83 V HN 0.305 nan 8.190 nan 0.000 0.479 84 A N 4.559 127.414 122.820 0.059 0.000 2.415 84 A HA 0.641 4.962 4.320 0.001 0.000 0.294 84 A C -0.528 176.959 177.584 -0.162 0.000 1.019 84 A CA -0.637 51.336 52.037 -0.107 0.000 0.603 84 A CB 0.892 19.715 19.000 -0.295 0.000 1.382 84 A HN 0.525 nan 8.150 nan 0.000 0.483 85 T N 0.932 115.329 114.554 -0.262 0.000 2.824 85 T HA 0.649 5.000 4.350 0.001 0.000 0.280 85 T C -1.347 173.071 174.700 -0.471 0.000 0.995 85 T CA 0.279 62.225 62.100 -0.257 0.000 1.009 85 T CB 0.403 69.150 68.868 -0.202 0.000 0.955 85 T HN 0.369 nan 8.240 nan 0.000 0.452 86 Y N 1.487 121.681 120.300 -0.176 0.000 2.393 86 Y HA 0.557 5.108 4.550 0.001 0.000 0.341 86 Y C -0.624 175.229 175.900 -0.079 0.000 0.988 86 Y CA -0.961 57.148 58.100 0.015 0.000 1.078 86 Y CB 1.292 39.841 38.460 0.149 0.000 1.203 86 Y HN 0.575 nan 8.280 nan 0.000 0.453 87 Y N 1.545 122.150 120.300 0.508 0.000 2.446 87 Y HA 0.540 5.090 4.550 0.001 0.000 0.345 87 Y C 0.076 176.187 175.900 0.352 0.000 0.984 87 Y CA -1.458 56.876 58.100 0.391 0.000 1.058 87 Y CB 1.370 39.998 38.460 0.279 0.000 1.220 87 Y HN 0.746 nan 8.280 nan 0.000 0.455 88 c N 1.454 120.143 118.600 0.149 0.000 2.351 88 c HA 0.827 5.398 4.570 0.001 0.000 0.359 88 c C -0.498 173.569 174.090 -0.037 0.000 1.193 88 c CA -0.659 55.450 56.329 -0.367 0.000 2.270 88 c CB 1.161 43.049 42.510 -1.036 0.000 2.369 88 c HN 0.906 nan 8.230 nan 0.000 0.553 89 Q N 1.060 120.747 119.800 -0.187 0.000 2.345 89 Q HA 0.528 4.869 4.340 0.001 0.000 0.275 89 Q C -1.501 174.264 176.000 -0.392 0.000 1.063 89 Q CA -0.160 55.481 55.803 -0.271 0.000 0.819 89 Q CB 2.198 30.848 28.738 -0.146 0.000 1.356 89 Q HN 0.940 nan 8.270 nan 0.000 0.418 90 Q N 0.278 119.845 119.800 -0.389 0.000 2.306 90 Q HA 0.581 4.922 4.340 0.001 0.000 0.265 90 Q C -0.424 175.370 176.000 -0.344 0.000 1.022 90 Q CA -0.514 55.067 55.803 -0.371 0.000 0.853 90 Q CB 1.866 30.449 28.738 -0.259 0.000 1.327 90 Q HN 0.590 nan 8.270 nan 0.000 0.449 91 T N -2.105 112.297 114.554 -0.252 0.000 3.339 91 T HA 0.191 4.542 4.350 0.001 0.000 0.292 91 T C 0.437 175.207 174.700 0.117 0.000 1.012 91 T CA -0.085 61.832 62.100 -0.306 0.000 0.937 91 T CB -0.355 68.224 68.868 -0.483 0.000 1.164 91 T HN 0.679 nan 8.240 nan 0.000 0.509 92 N N 2.342 121.087 118.700 0.075 0.000 2.188 92 N HA -0.081 4.660 4.740 0.001 0.000 0.184 92 N C 0.426 175.943 175.510 0.013 0.000 1.018 92 N CA 1.245 54.291 53.050 -0.006 0.000 0.858 92 N CB 0.176 38.608 38.487 -0.091 0.000 0.989 92 N HN 0.887 nan 8.380 nan 0.000 0.426 93 E N -1.327 118.917 120.200 0.072 0.000 2.390 93 E HA 0.286 4.636 4.350 0.001 0.000 0.277 93 E C -1.633 175.062 176.600 0.159 0.000 0.939 93 E CA -1.036 55.416 56.400 0.087 0.000 0.769 93 E CB 0.965 30.675 29.700 0.017 0.000 1.251 93 E HN -0.087 nan 8.360 nan 0.000 0.450 94 D N 2.639 123.091 120.400 0.088 0.000 2.372 94 D HA 0.202 4.843 4.640 0.001 0.000 0.243 94 D C -1.875 174.425 176.300 0.000 0.000 1.121 94 D CA -1.052 52.944 54.000 -0.006 0.000 0.898 94 D CB 0.537 41.274 40.800 -0.105 0.000 1.202 94 D HN 0.319 nan 8.370 nan 0.000 0.428 95 P HA 0.083 nan 4.420 nan 0.000 0.279 95 P C -0.448 176.899 177.300 0.080 0.000 1.239 95 P CA -0.388 62.693 63.100 -0.032 0.000 0.789 95 P CB 0.325 32.013 31.700 -0.021 0.000 0.933 96 Y N 1.264 121.517 120.300 -0.079 0.000 2.712 96 Y HA 0.177 4.727 4.550 0.001 0.000 0.333 96 Y C 1.590 177.359 175.900 -0.218 0.000 1.225 96 Y CA 0.016 58.019 58.100 -0.162 0.000 1.499 96 Y CB -0.453 37.891 38.460 -0.194 0.000 1.288 96 Y HN 0.370 nan 8.280 nan 0.000 0.575 97 T N 0.359 114.820 114.554 -0.156 0.000 2.906 97 T HA 0.810 5.161 4.350 0.001 0.000 0.295 97 T C -1.064 173.408 174.700 -0.380 0.000 1.075 97 T CA -0.924 61.087 62.100 -0.149 0.000 1.005 97 T CB 1.693 70.541 68.868 -0.033 0.000 1.136 97 T HN 0.170 nan 8.240 nan 0.000 0.498 98 F N -0.099 119.847 119.950 -0.006 0.000 2.546 98 F HA 0.700 5.228 4.527 0.001 0.000 0.320 98 F C 1.078 176.897 175.800 0.031 0.000 1.076 98 F CA -0.712 57.283 58.000 -0.008 0.000 0.928 98 F CB 1.938 40.907 39.000 -0.051 0.000 1.189 98 F HN 1.024 nan 8.300 nan 0.000 0.465 99 G N 0.091 109.044 108.800 0.254 0.000 2.599 99 G HA2 0.389 4.350 3.960 0.001 0.000 0.264 99 G HA3 0.389 4.350 3.960 0.001 0.000 0.264 99 G C 0.887 175.969 174.900 0.304 0.000 1.200 99 G CA -0.256 44.970 45.100 0.211 0.000 0.896 99 G HN 0.950 nan 8.290 nan 0.000 0.536 100 G N -1.395 107.543 108.800 0.230 0.000 2.920 100 G HA2 0.500 4.461 3.960 0.001 0.000 0.208 100 G HA3 0.500 4.461 3.960 0.001 0.000 0.208 100 G C 0.938 175.989 174.900 0.252 0.000 1.159 100 G CA 0.884 46.126 45.100 0.237 0.000 0.784 100 G HN 1.912 nan 8.290 nan 0.000 0.535 101 G N -1.497 107.405 108.800 0.170 0.000 2.692 101 G HA2 0.108 4.069 3.960 0.001 0.000 0.686 101 G HA3 0.108 4.069 3.960 0.001 0.000 0.686 101 G C -0.581 174.289 174.900 -0.050 0.000 1.243 101 G CA -0.390 44.594 45.100 -0.193 0.000 0.782 101 G HN 0.578 nan 8.290 nan 0.000 0.625 102 T N 1.179 115.709 114.554 -0.040 0.000 2.840 102 T HA 0.559 4.909 4.350 0.001 0.000 0.287 102 T C 0.173 174.910 174.700 0.062 0.000 0.991 102 T CA -0.484 61.648 62.100 0.052 0.000 0.964 102 T CB 1.591 70.529 68.868 0.118 0.000 0.954 102 T HN 0.839 nan 8.240 nan 0.000 0.438 103 K N 3.532 123.959 120.400 0.045 0.000 2.227 103 K HA 0.564 4.884 4.320 0.001 0.000 0.280 103 K C -0.902 175.756 176.600 0.095 0.000 1.041 103 K CA -0.727 55.593 56.287 0.057 0.000 0.905 103 K CB 0.482 32.998 32.500 0.026 0.000 1.068 103 K HN 0.350 nan 8.250 nan 0.000 0.470 104 L N 3.796 125.114 121.223 0.157 0.000 2.282 104 L HA 0.453 4.794 4.340 0.001 0.000 0.288 104 L C -1.193 175.731 176.870 0.091 0.000 1.033 104 L CA 0.245 55.165 54.840 0.134 0.000 0.807 104 L CB 1.176 43.365 42.059 0.217 0.000 1.209 104 L HN 0.833 nan 8.230 nan 0.000 0.423 105 E N 4.383 124.615 120.200 0.052 0.000 2.359 105 E HA 0.540 4.890 4.350 0.001 0.000 0.266 105 E C -1.142 175.472 176.600 0.023 0.000 0.920 105 E CA -0.708 55.714 56.400 0.037 0.000 0.788 105 E CB 1.903 31.619 29.700 0.027 0.000 1.279 105 E HN 0.344 nan 8.360 nan 0.000 0.438 106 I N 2.021 122.602 120.570 0.019 0.000 2.342 106 I HA 0.212 4.383 4.170 0.001 0.000 0.291 106 I C 0.495 176.614 176.117 0.005 0.000 1.010 106 I CA -0.364 60.941 61.300 0.009 0.000 1.308 106 I CB 0.662 38.668 38.000 0.010 0.000 1.400 106 I HN 0.493 nan 8.210 nan 0.000 0.488 107 K N 0.000 120.399 120.400 -0.002 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543