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 1kj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSAAPDW DATA SEQUENCE GASATLYFGS GTRLTL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.991 176.094 -0.171 0.000 1.182 1 V CA 0.000 62.071 62.300 -0.382 0.000 1.235 1 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 2 T N 3.503 118.007 114.554 -0.084 0.000 4.149 2 T HA -0.102 4.248 4.350 -0.000 0.000 0.359 2 T C 0.127 174.800 174.700 -0.045 0.000 0.756 2 T CA 0.678 62.758 62.100 -0.033 0.000 2.003 2 T CB -0.927 67.927 68.868 -0.025 0.000 1.833 2 T HN 0.638 nan 8.240 nan 0.000 0.898 3 L N -1.383 119.813 121.223 -0.044 0.000 2.577 3 L HA 0.515 4.855 4.340 -0.000 0.000 0.225 3 L C 1.064 177.925 176.870 -0.015 0.000 1.053 3 L CA 0.971 55.787 54.840 -0.039 0.000 0.866 3 L CB -0.305 41.721 42.059 -0.055 0.000 1.132 3 L HN 0.472 nan 8.230 nan 0.000 0.486 4 L N -0.574 120.652 121.223 0.005 0.000 2.286 4 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 4 L C -0.153 176.738 176.870 0.035 0.000 1.012 4 L CA -0.471 54.377 54.840 0.013 0.000 0.818 4 L CB 2.283 44.352 42.059 0.016 0.000 1.337 4 L HN -0.022 nan 8.230 nan 0.000 0.438 5 E N 1.818 122.040 120.200 0.037 0.000 2.432 5 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 5 E C -1.671 174.969 176.600 0.068 0.000 0.937 5 E CA -0.413 56.019 56.400 0.053 0.000 0.812 5 E CB 1.756 31.479 29.700 0.039 0.000 1.377 5 E HN 0.565 nan 8.360 nan 0.000 0.399 6 Q N 4.474 124.331 119.800 0.095 0.000 2.322 6 Q HA 0.426 4.766 4.340 -0.000 0.000 0.265 6 Q C -1.335 174.738 176.000 0.121 0.000 0.985 6 Q CA -0.596 55.284 55.803 0.128 0.000 0.849 6 Q CB 1.264 30.104 28.738 0.170 0.000 1.274 6 Q HN 0.480 nan 8.270 nan 0.000 0.449 7 N N 3.844 122.613 118.700 0.115 0.000 2.329 7 N HA 0.498 5.238 4.740 -0.000 0.000 0.282 7 N C -2.708 172.846 175.510 0.073 0.000 1.198 7 N CA -1.005 52.099 53.050 0.089 0.000 0.790 7 N CB 2.326 40.856 38.487 0.072 0.000 1.579 7 N HN 0.551 nan 8.380 nan 0.000 0.475 8 P HA 0.281 nan 4.420 nan 0.000 0.289 8 P C 0.209 177.556 177.300 0.078 0.000 1.299 8 P CA -0.210 62.925 63.100 0.058 0.000 0.766 8 P CB 1.862 33.583 31.700 0.034 0.000 1.226 9 R N -1.476 119.091 120.500 0.113 0.000 2.189 9 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 9 R C -0.191 176.233 176.300 0.207 0.000 1.012 9 R CA 0.214 56.399 56.100 0.141 0.000 1.015 9 R CB 0.200 30.586 30.300 0.145 0.000 0.938 9 R HN 0.521 nan 8.270 nan 0.000 0.472 10 W N 0.095 121.401 121.300 0.009 0.000 3.127 10 W HA 0.525 5.184 4.660 -0.000 0.000 0.330 10 W C -1.543 174.975 176.519 -0.001 0.000 1.187 10 W CA -0.933 56.413 57.345 0.000 0.000 1.198 10 W CB 1.452 30.914 29.460 0.004 0.000 1.408 10 W HN -0.214 nan 8.180 nan 0.000 0.529 11 R N 3.418 123.259 120.500 -1.098 0.000 2.629 11 R HA 0.626 4.966 4.340 -0.000 0.000 0.266 11 R C -2.009 173.657 176.300 -1.058 0.000 1.051 11 R CA -0.626 54.937 56.100 -0.894 0.000 0.895 11 R CB 1.406 31.463 30.300 -0.405 0.000 1.246 11 R HN 0.542 nan 8.270 nan 0.000 0.459 12 L N 2.329 123.106 121.223 -0.742 0.000 2.317 12 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 12 L C -0.633 176.080 176.870 -0.263 0.000 1.024 12 L CA -1.147 53.409 54.840 -0.473 0.000 0.810 12 L CB 2.035 43.901 42.059 -0.322 0.000 1.240 12 L HN 0.345 nan 8.230 nan 0.000 0.427 13 V N 5.244 125.044 119.914 -0.190 0.000 2.409 13 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 13 V C -2.210 173.829 176.094 -0.092 0.000 1.017 13 V CA -2.022 60.197 62.300 -0.135 0.000 0.841 13 V CB 2.243 33.984 31.823 -0.136 0.000 1.003 13 V HN 0.531 nan 8.190 nan 0.000 0.426 14 P HA 0.058 nan 4.420 nan 0.000 0.261 14 P C 0.679 177.946 177.300 -0.056 0.000 1.203 14 P CA -0.123 62.945 63.100 -0.055 0.000 0.767 14 P CB 0.322 31.994 31.700 -0.047 0.000 0.785 15 R N 2.938 123.408 120.500 -0.049 0.000 2.388 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 15 R C 1.509 177.779 176.300 -0.049 0.000 1.156 15 R CA 1.927 57.997 56.100 -0.050 0.000 1.036 15 R CB -1.075 29.201 30.300 -0.040 0.000 0.847 15 R HN 0.487 nan 8.270 nan 0.000 0.483 16 G N -0.424 108.349 108.800 -0.045 0.000 2.656 16 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.211 16 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.211 16 G C 0.122 174.994 174.900 -0.047 0.000 1.137 16 G CA -0.215 44.860 45.100 -0.042 0.000 0.802 16 G HN 0.219 nan 8.290 nan 0.000 0.527 17 Q N -0.201 119.568 119.800 -0.052 0.000 2.193 17 Q HA 0.739 5.079 4.340 -0.000 0.000 0.246 17 Q C 0.001 175.960 176.000 -0.069 0.000 0.959 17 Q CA -0.313 55.456 55.803 -0.055 0.000 0.904 17 Q CB 1.682 30.389 28.738 -0.052 0.000 1.238 17 Q HN 0.222 nan 8.270 nan 0.000 0.469 18 A N 0.532 123.312 122.820 -0.067 0.000 2.294 18 A HA 0.778 5.098 4.320 -0.000 0.000 0.330 18 A C -0.890 176.647 177.584 -0.078 0.000 1.133 18 A CA -0.518 51.472 52.037 -0.078 0.000 0.836 18 A CB 0.930 19.887 19.000 -0.071 0.000 1.190 18 A HN 0.450 nan 8.150 nan 0.000 0.492 19 V N 0.636 120.497 119.914 -0.088 0.000 2.919 19 V HA 0.444 4.564 4.120 -0.000 0.000 0.316 19 V C -0.579 175.468 176.094 -0.078 0.000 1.077 19 V CA -0.810 61.438 62.300 -0.087 0.000 0.977 19 V CB 2.065 33.824 31.823 -0.107 0.000 1.039 19 V HN 0.919 nan 8.190 nan 0.000 0.441 20 N N 2.291 120.950 118.700 -0.067 0.000 2.576 20 N HA 0.504 5.244 4.740 -0.000 0.000 0.269 20 N C -1.180 174.304 175.510 -0.043 0.000 1.058 20 N CA -0.489 52.528 53.050 -0.055 0.000 0.860 20 N CB 1.013 39.480 38.487 -0.033 0.000 1.249 20 N HN 0.406 nan 8.380 nan 0.000 0.525 21 L N 1.886 123.068 121.223 -0.068 0.000 2.421 21 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 21 L C 0.650 177.585 176.870 0.108 0.000 1.122 21 L CA -0.268 54.560 54.840 -0.020 0.000 0.804 21 L CB 0.920 42.889 42.059 -0.150 0.000 1.150 21 L HN 0.629 nan 8.230 nan 0.000 0.457 22 R N 0.815 121.435 120.500 0.199 0.000 2.584 22 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 22 R C -1.602 174.847 176.300 0.248 0.000 1.046 22 R CA -0.639 55.600 56.100 0.232 0.000 0.906 22 R CB 1.237 31.608 30.300 0.119 0.000 1.215 22 R HN 0.536 nan 8.270 nan 0.000 0.449 23 c N 5.031 123.750 118.600 0.197 0.000 2.369 23 c HA 0.642 5.212 4.570 -0.000 0.000 0.322 23 c C -0.701 173.395 174.090 0.009 0.000 1.258 23 c CA -0.670 55.694 56.329 0.058 0.000 1.487 23 c CB 0.644 43.056 42.510 -0.163 0.000 2.165 23 c HN 0.776 nan 8.230 nan 0.000 0.483 24 I N 6.801 127.378 120.570 0.012 0.000 2.330 24 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 24 I C 0.054 176.163 176.117 -0.013 0.000 1.001 24 I CA -0.615 60.686 61.300 0.001 0.000 1.193 24 I CB 1.129 39.138 38.000 0.015 0.000 1.345 24 I HN 0.549 nan 8.210 nan 0.000 0.461 25 L N 7.861 129.067 121.223 -0.028 0.000 2.360 25 L HA 0.189 4.528 4.340 -0.000 0.000 0.276 25 L C 1.277 178.136 176.870 -0.019 0.000 1.121 25 L CA 0.729 55.551 54.840 -0.031 0.000 0.845 25 L CB 0.379 42.413 42.059 -0.042 0.000 1.143 25 L HN 0.619 nan 8.230 nan 0.000 0.452 26 K N 3.203 123.593 120.400 -0.015 0.000 2.054 26 K HA 0.040 4.359 4.320 -0.000 0.000 0.207 26 K C 0.475 177.066 176.600 -0.014 0.000 1.031 26 K CA 0.023 56.303 56.287 -0.012 0.000 0.952 26 K CB 0.088 32.582 32.500 -0.010 0.000 0.775 26 K HN 0.675 nan 8.250 nan 0.000 0.447 27 N N 1.030 119.721 118.700 -0.015 0.000 2.458 27 N HA -0.030 4.710 4.740 -0.000 0.000 0.270 27 N C 0.019 175.523 175.510 -0.010 0.000 1.102 27 N CA 0.371 53.414 53.050 -0.012 0.000 0.967 27 N CB 1.645 40.125 38.487 -0.012 0.000 1.078 27 N HN 0.093 nan 8.380 nan 0.000 0.471 28 S N 2.611 118.305 115.700 -0.011 0.000 2.561 28 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 28 S C 0.708 175.306 174.600 -0.004 0.000 0.977 28 S CA 0.384 58.575 58.200 -0.015 0.000 0.926 28 S CB -0.051 63.136 63.200 -0.021 0.000 0.769 28 S HN 0.658 nan 8.310 nan 0.000 0.533 29 Q N 0.893 120.699 119.800 0.010 0.000 2.185 29 Q HA 0.070 4.410 4.340 -0.000 0.000 0.179 29 Q C -1.843 174.192 176.000 0.058 0.000 0.810 29 Q CA -0.201 55.620 55.803 0.030 0.000 1.021 29 Q CB 0.031 28.789 28.738 0.033 0.000 1.244 29 Q HN 0.549 nan 8.270 nan 0.000 0.404 30 P HA -0.051 nan 4.420 nan 0.000 0.535 30 P C -1.258 175.929 177.300 -0.188 0.000 0.767 30 P CA -0.127 62.893 63.100 -0.134 0.000 2.509 30 P CB -0.279 31.271 31.700 -0.250 0.000 1.141 31 W N 2.575 123.886 121.300 0.018 0.000 2.446 31 W HA 0.447 5.107 4.660 -0.000 0.000 0.316 31 W C 0.369 176.893 176.519 0.008 0.000 1.376 31 W CA 0.490 57.853 57.345 0.031 0.000 1.300 31 W CB 0.044 29.538 29.460 0.057 0.000 1.351 31 W HN -0.213 nan 8.180 nan 0.000 0.530 32 M N 3.341 123.037 119.600 0.161 0.000 2.383 32 M HA 0.450 4.929 4.480 -0.000 0.000 0.325 32 M C -0.142 176.193 176.300 0.058 0.000 1.092 32 M CA -0.379 54.938 55.300 0.028 0.000 0.961 32 M CB 2.056 34.587 32.600 -0.115 0.000 1.672 32 M HN 0.201 nan 8.290 nan 0.000 0.438 33 S N 0.937 116.643 115.700 0.010 0.000 2.709 33 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 33 S C -1.873 172.708 174.600 -0.031 0.000 1.127 33 S CA -0.736 57.548 58.200 0.140 0.000 0.905 33 S CB 1.624 65.115 63.200 0.484 0.000 1.151 33 S HN 0.701 nan 8.310 nan 0.000 0.510 34 W N 0.998 122.436 121.300 0.231 0.000 2.715 34 W HA 0.593 5.253 4.660 -0.000 0.000 0.331 34 W C -1.588 174.977 176.519 0.077 0.000 1.031 34 W CA -0.494 56.953 57.345 0.169 0.000 1.237 34 W CB 1.127 30.637 29.460 0.083 0.000 1.378 34 W HN 0.534 nan 8.180 nan 0.000 0.454 35 Y N 1.980 122.556 120.300 0.461 0.000 2.524 35 Y HA 0.397 4.947 4.550 -0.000 0.000 0.344 35 Y C 0.069 176.156 175.900 0.311 0.000 1.012 35 Y CA -1.249 57.071 58.100 0.367 0.000 1.068 35 Y CB 2.325 41.122 38.460 0.560 0.000 1.249 35 Y HN 0.382 nan 8.280 nan 0.000 0.468 36 Q N 1.624 121.605 119.800 0.302 0.000 2.375 36 Q HA 0.537 4.877 4.340 -0.000 0.000 0.271 36 Q C -1.616 174.527 176.000 0.238 0.000 1.074 36 Q CA -1.167 54.763 55.803 0.212 0.000 0.808 36 Q CB 2.631 31.421 28.738 0.086 0.000 1.327 36 Q HN 0.693 nan 8.270 nan 0.000 0.441 37 Q N 2.666 122.595 119.800 0.216 0.000 2.357 37 Q HA 0.204 4.544 4.340 -0.000 0.000 0.266 37 Q C -1.203 174.862 176.000 0.110 0.000 1.021 37 Q CA -0.662 55.250 55.803 0.183 0.000 0.784 37 Q CB 1.153 30.048 28.738 0.262 0.000 1.243 37 Q HN 0.800 nan 8.270 nan 0.000 0.465 38 D N 1.982 122.433 120.400 0.086 0.000 2.398 38 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 38 D C 1.001 177.332 176.300 0.052 0.000 1.227 38 D CA -0.359 53.678 54.000 0.061 0.000 0.980 38 D CB 0.752 41.582 40.800 0.051 0.000 1.106 38 D HN 0.600 nan 8.370 nan 0.000 0.493 39 L N -0.804 120.443 121.223 0.041 0.000 2.263 39 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 39 L C 1.898 178.788 176.870 0.033 0.000 1.111 39 L CA 1.212 56.075 54.840 0.037 0.000 0.773 39 L CB -0.538 41.539 42.059 0.030 0.000 0.906 39 L HN 0.492 nan 8.230 nan 0.000 0.439 40 Q N -0.235 119.584 119.800 0.030 0.000 2.246 40 Q HA 0.032 4.371 4.340 -0.000 0.000 0.202 40 Q C 0.134 176.149 176.000 0.025 0.000 0.883 40 Q CA 0.012 55.830 55.803 0.025 0.000 0.952 40 Q CB 0.310 29.060 28.738 0.020 0.000 1.078 40 Q HN 0.403 nan 8.270 nan 0.000 0.493 41 K N -0.242 120.179 120.400 0.034 0.000 3.434 41 K HA -0.127 4.192 4.320 -0.000 0.000 0.303 41 K C -0.650 175.968 176.600 0.030 0.000 1.351 41 K CA 0.504 56.810 56.287 0.032 0.000 0.900 41 K CB -1.571 30.939 32.500 0.016 0.000 1.385 41 K HN 0.235 nan 8.250 nan 0.000 0.477 42 Q N 1.246 121.070 119.800 0.041 0.000 2.296 42 Q HA 0.365 4.704 4.340 -0.000 0.000 0.257 42 Q C -0.084 175.957 176.000 0.069 0.000 0.942 42 Q CA -0.124 55.705 55.803 0.043 0.000 0.939 42 Q CB 0.773 29.536 28.738 0.042 0.000 1.198 42 Q HN 0.101 nan 8.270 nan 0.000 0.429 43 L N 2.577 123.839 121.223 0.065 0.000 2.371 43 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 43 L C -0.133 176.844 176.870 0.179 0.000 1.124 43 L CA 0.196 55.109 54.840 0.122 0.000 0.816 43 L CB 0.859 42.938 42.059 0.034 0.000 1.129 43 L HN 0.703 nan 8.230 nan 0.000 0.448 44 Q N 2.275 122.213 119.800 0.230 0.000 2.281 44 Q HA 0.159 4.499 4.340 -0.000 0.000 0.263 44 Q C -1.395 174.584 176.000 -0.034 0.000 0.989 44 Q CA -0.724 55.165 55.803 0.144 0.000 0.852 44 Q CB 1.782 30.562 28.738 0.070 0.000 1.337 44 Q HN 0.555 nan 8.270 nan 0.000 0.418 45 W N 5.554 126.573 121.300 -0.469 0.000 2.193 45 W HA 0.184 4.844 4.660 -0.000 0.000 0.338 45 W C -0.830 175.375 176.519 -0.523 0.000 1.310 45 W CA 0.508 57.263 57.345 -0.983 0.000 1.243 45 W CB 0.493 29.529 29.460 -0.707 0.000 1.165 45 W HN 0.830 nan 8.180 nan 0.000 0.566 46 L N 3.881 124.309 121.223 -1.325 0.000 2.588 46 L HA 0.406 4.746 4.340 -0.000 0.000 0.194 46 L C -0.296 175.263 176.870 -2.184 0.000 1.070 46 L CA -0.051 53.897 54.840 -1.487 0.000 0.852 46 L CB -0.117 41.345 42.059 -0.996 0.000 1.199 46 L HN 0.316 nan 8.230 nan 0.000 0.486 47 F N -1.980 117.238 119.950 -1.220 0.000 2.711 47 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 47 F C -0.613 175.150 175.800 -0.061 0.000 1.141 47 F CA -0.814 56.783 58.000 -0.671 0.000 0.941 47 F CB 1.948 40.849 39.000 -0.165 0.000 1.349 47 F HN -0.487 nan 8.300 nan 0.000 0.464 48 T N 2.989 117.879 114.554 0.561 0.000 3.186 48 T HA 0.551 4.901 4.350 -0.000 0.000 0.320 48 T C -1.486 173.515 174.700 0.502 0.000 0.955 48 T CA -0.329 62.133 62.100 0.603 0.000 1.030 48 T CB 0.745 70.042 68.868 0.716 0.000 1.013 48 T HN 0.198 nan 8.240 nan 0.000 0.454 49 L N 2.899 124.316 121.223 0.323 0.000 2.334 49 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 49 L C 1.216 178.087 176.870 0.002 0.000 1.013 49 L CA -0.570 54.376 54.840 0.176 0.000 0.816 49 L CB 1.708 43.802 42.059 0.059 0.000 1.278 49 L HN 0.412 nan 8.230 nan 0.000 0.431 50 R N 0.489 120.846 120.500 -0.238 0.000 2.225 50 R HA 0.273 4.613 4.340 -0.000 0.000 0.194 50 R C -0.132 175.911 176.300 -0.429 0.000 0.949 50 R CA 0.590 56.265 56.100 -0.708 0.000 1.088 50 R CB 0.690 30.009 30.300 -1.636 0.000 1.106 50 R HN 0.752 nan 8.270 nan 0.000 0.566 51 S N 1.004 116.554 115.700 -0.251 0.000 2.566 51 S HA 0.645 5.115 4.470 -0.000 0.000 0.298 51 S C -2.872 171.669 174.600 -0.098 0.000 1.083 51 S CA -1.807 56.293 58.200 -0.167 0.000 0.978 51 S CB 2.536 65.653 63.200 -0.138 0.000 1.073 51 S HN -0.086 nan 8.310 nan 0.000 0.491 52 P HA 0.265 nan 4.420 nan 0.000 0.266 52 P C 1.161 178.437 177.300 -0.040 0.000 1.193 52 P CA 1.535 64.603 63.100 -0.055 0.000 0.770 52 P CB 0.167 31.838 31.700 -0.049 0.000 0.836 53 G N 1.392 110.174 108.800 -0.030 0.000 2.268 53 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.240 53 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.240 53 G C -0.159 174.730 174.900 -0.017 0.000 1.010 53 G CA -0.233 44.854 45.100 -0.021 0.000 0.618 53 G HN 0.524 nan 8.290 nan 0.000 0.516 54 D N 1.878 122.265 120.400 -0.022 0.000 2.390 54 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 54 D C 0.645 176.930 176.300 -0.025 0.000 1.144 54 D CA 0.656 54.649 54.000 -0.011 0.000 0.880 54 D CB 0.952 41.749 40.800 -0.005 0.000 1.182 54 D HN 0.821 nan 8.370 nan 0.000 0.451 55 K N 0.378 120.766 120.400 -0.020 0.000 2.498 55 K HA 0.705 5.025 4.320 -0.000 0.000 0.254 55 K C -0.747 175.834 176.600 -0.032 0.000 0.933 55 K CA -1.008 55.248 56.287 -0.052 0.000 0.806 55 K CB 2.715 35.192 32.500 -0.037 0.000 1.301 55 K HN 0.156 nan 8.250 nan 0.000 0.432 56 E N 1.774 121.918 120.200 -0.094 0.000 2.321 56 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 56 E C -1.625 175.016 176.600 0.068 0.000 0.902 56 E CA -1.050 55.370 56.400 0.033 0.000 0.758 56 E CB 2.751 32.558 29.700 0.178 0.000 1.213 56 E HN 0.556 nan 8.360 nan 0.000 0.426 57 V N 0.777 120.810 119.914 0.199 0.000 2.459 57 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 57 V C -0.774 175.504 176.094 0.305 0.000 1.029 57 V CA -0.545 61.902 62.300 0.245 0.000 0.874 57 V CB 1.603 33.498 31.823 0.119 0.000 0.985 57 V HN 0.611 nan 8.190 nan 0.000 0.438 58 K N 3.556 124.169 120.400 0.355 0.000 2.482 58 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 58 K C -0.579 176.107 176.600 0.144 0.000 0.936 58 K CA -0.214 56.140 56.287 0.113 0.000 0.791 58 K CB 2.256 34.589 32.500 -0.278 0.000 1.213 58 K HN 1.099 nan 8.250 nan 0.000 0.428 59 S N 3.439 119.175 115.700 0.061 0.000 2.501 59 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 59 S C -0.805 173.803 174.600 0.013 0.000 1.096 59 S CA -0.810 57.405 58.200 0.024 0.000 1.063 59 S CB 1.410 64.606 63.200 -0.007 0.000 1.042 59 S HN 0.411 nan 8.310 nan 0.000 0.494 60 L N 1.088 122.304 121.223 -0.013 0.000 2.409 60 L HA 0.602 4.942 4.340 -0.000 0.000 0.255 60 L C -2.755 174.096 176.870 -0.031 0.000 1.027 60 L CA -1.974 52.867 54.840 0.002 0.000 0.834 60 L CB 1.901 44.002 42.059 0.069 0.000 1.426 60 L HN 0.469 nan 8.230 nan 0.000 0.411 61 P HA 0.257 nan 4.420 nan 0.000 0.260 61 P C 0.538 177.819 177.300 -0.030 0.000 1.207 61 P CA 1.101 64.189 63.100 -0.021 0.000 0.780 61 P CB 0.395 32.092 31.700 -0.005 0.000 0.789 62 G N 2.332 111.097 108.800 -0.058 0.000 2.307 62 G HA2 0.051 4.010 3.960 -0.000 0.000 0.210 62 G HA3 0.051 4.010 3.960 -0.000 0.000 0.210 62 G C 0.072 174.885 174.900 -0.144 0.000 1.005 62 G CA -0.006 45.050 45.100 -0.073 0.000 0.634 62 G HN 0.892 nan 8.290 nan 0.000 0.496 63 A N -0.624 122.061 122.820 -0.225 0.000 2.605 63 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 63 A C -2.085 175.163 177.584 -0.561 0.000 1.062 63 A CA -0.148 51.621 52.037 -0.447 0.000 0.682 63 A CB 1.258 19.855 19.000 -0.671 0.000 1.278 63 A HN 0.176 nan 8.150 nan 0.000 0.410 64 D N 0.016 120.084 120.400 -0.553 0.000 2.252 64 D HA 0.703 5.343 4.640 -0.000 0.000 0.245 64 D C -1.253 174.773 176.300 -0.457 0.000 1.009 64 D CA 0.508 54.291 54.000 -0.362 0.000 0.870 64 D CB 1.138 41.833 40.800 -0.176 0.000 1.251 64 D HN 0.408 nan 8.370 nan 0.000 0.460 65 Y N 0.363 120.676 120.300 0.021 0.000 2.570 65 Y HA 0.605 5.155 4.550 -0.000 0.000 0.345 65 Y C -0.650 175.297 175.900 0.078 0.000 1.014 65 Y CA -1.330 56.808 58.100 0.064 0.000 1.063 65 Y CB 2.097 40.677 38.460 0.199 0.000 1.272 65 Y HN 0.114 nan 8.280 nan 0.000 0.477 66 L N 2.350 123.668 121.223 0.158 0.000 2.620 66 L HA 0.778 5.118 4.340 -0.000 0.000 0.261 66 L C -1.311 175.420 176.870 -0.232 0.000 0.978 66 L CA -0.493 54.320 54.840 -0.045 0.000 0.897 66 L CB 0.897 42.940 42.059 -0.027 0.000 1.207 66 L HN 0.646 nan 8.230 nan 0.000 0.425 67 A N 2.800 125.263 122.820 -0.595 0.000 2.312 67 A HA 0.938 5.258 4.320 -0.000 0.000 0.326 67 A C -0.258 177.141 177.584 -0.309 0.000 1.172 67 A CA 0.105 51.809 52.037 -0.555 0.000 0.821 67 A CB 0.894 19.213 19.000 -1.135 0.000 1.166 67 A HN 0.765 nan 8.150 nan 0.000 0.493 68 T N -0.480 114.007 114.554 -0.112 0.000 2.952 68 T HA 0.612 4.962 4.350 -0.000 0.000 0.305 68 T C -0.701 173.987 174.700 -0.020 0.000 1.064 68 T CA -0.826 61.234 62.100 -0.066 0.000 1.008 68 T CB 1.463 70.303 68.868 -0.046 0.000 1.078 68 T HN 0.605 nan 8.240 nan 0.000 0.459 69 R N 2.508 122.989 120.500 -0.031 0.000 2.230 69 R HA 0.578 4.918 4.340 -0.000 0.000 0.337 69 R C 0.461 176.743 176.300 -0.030 0.000 1.063 69 R CA -0.761 55.319 56.100 -0.034 0.000 0.935 69 R CB -0.424 29.844 30.300 -0.054 0.000 1.121 69 R HN 0.620 nan 8.270 nan 0.000 0.486 70 V N 2.580 122.482 119.914 -0.019 0.000 2.488 70 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 70 V C 1.017 177.097 176.094 -0.024 0.000 1.046 70 V CA 1.976 64.266 62.300 -0.016 0.000 1.053 70 V CB -0.457 31.363 31.823 -0.004 0.000 0.679 70 V HN 0.937 nan 8.190 nan 0.000 0.458 71 T N -4.612 109.924 114.554 -0.030 0.000 2.618 71 T HA 0.272 4.622 4.350 -0.000 0.000 0.293 71 T C -0.105 174.565 174.700 -0.051 0.000 1.093 71 T CA -0.340 61.739 62.100 -0.035 0.000 1.061 71 T CB 1.375 70.227 68.868 -0.026 0.000 1.498 71 T HN -0.013 nan 8.240 nan 0.000 0.494 72 D N 0.864 121.233 120.400 -0.053 0.000 2.363 72 D HA 0.114 4.753 4.640 -0.000 0.000 0.226 72 D C 1.546 177.809 176.300 -0.063 0.000 1.020 72 D CA 1.323 55.281 54.000 -0.069 0.000 0.892 72 D CB 0.055 40.817 40.800 -0.063 0.000 0.900 72 D HN 0.793 nan 8.370 nan 0.000 0.531 73 T N -3.181 111.345 114.554 -0.047 0.000 3.009 73 T HA 0.201 4.551 4.350 -0.000 0.000 0.267 73 T C 0.437 175.116 174.700 -0.035 0.000 0.942 73 T CA -0.392 61.684 62.100 -0.040 0.000 0.883 73 T CB 0.725 69.577 68.868 -0.027 0.000 1.192 73 T HN -0.199 nan 8.240 nan 0.000 0.524 74 E N 1.551 121.733 120.200 -0.030 0.000 2.155 74 E HA 0.634 4.984 4.350 -0.000 0.000 0.264 74 E C -1.472 175.121 176.600 -0.011 0.000 0.886 74 E CA -0.609 55.783 56.400 -0.012 0.000 0.752 74 E CB 2.105 31.806 29.700 0.003 0.000 1.133 74 E HN 0.242 nan 8.360 nan 0.000 0.414 75 L N 3.108 124.325 121.223 -0.010 0.000 2.313 75 L HA 0.521 4.860 4.340 -0.000 0.000 0.283 75 L C -0.923 176.055 176.870 0.181 0.000 1.013 75 L CA -0.204 54.640 54.840 0.008 0.000 0.816 75 L CB 0.836 42.794 42.059 -0.167 0.000 1.236 75 L HN 0.416 nan 8.230 nan 0.000 0.419 76 R N 4.262 124.894 120.500 0.220 0.000 2.664 76 R HA 0.784 5.124 4.340 -0.000 0.000 0.286 76 R C -1.663 174.795 176.300 0.264 0.000 0.967 76 R CA -1.030 55.219 56.100 0.249 0.000 0.933 76 R CB 2.015 32.371 30.300 0.094 0.000 1.146 76 R HN 0.566 nan 8.270 nan 0.000 0.468 77 L N 2.123 123.383 121.223 0.062 0.000 2.476 77 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 77 L C -1.369 175.388 176.870 -0.188 0.000 0.965 77 L CA -0.257 54.418 54.840 -0.275 0.000 0.845 77 L CB 1.954 43.364 42.059 -1.083 0.000 1.259 77 L HN 0.677 nan 8.230 nan 0.000 0.403 78 Q N 4.183 123.917 119.800 -0.110 0.000 2.322 78 Q HA 0.686 5.026 4.340 -0.000 0.000 0.265 78 Q C -1.771 174.208 176.000 -0.035 0.000 0.985 78 Q CA -0.805 54.956 55.803 -0.071 0.000 0.849 78 Q CB 2.408 31.114 28.738 -0.053 0.000 1.274 78 Q HN 0.563 nan 8.270 nan 0.000 0.449 79 V N 2.962 122.838 119.914 -0.064 0.000 2.334 79 V HA 0.863 4.983 4.120 -0.000 0.000 0.281 79 V C -0.882 175.120 176.094 -0.154 0.000 1.016 79 V CA -0.071 62.157 62.300 -0.119 0.000 0.832 79 V CB 0.524 32.285 31.823 -0.103 0.000 0.999 79 V HN 0.979 nan 8.190 nan 0.000 0.439 80 A N 4.883 127.598 122.820 -0.174 0.000 2.309 80 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 80 A C 0.738 178.223 177.584 -0.165 0.000 1.134 80 A CA -0.414 51.540 52.037 -0.139 0.000 0.866 80 A CB 0.585 19.526 19.000 -0.100 0.000 1.329 80 A HN 1.180 nan 8.150 nan 0.000 0.477 81 N N -0.652 117.975 118.700 -0.122 0.000 2.678 81 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 81 N C 0.028 175.456 175.510 -0.136 0.000 1.119 81 N CA 1.310 54.292 53.050 -0.114 0.000 0.718 81 N CB -1.039 37.385 38.487 -0.105 0.000 1.060 81 N HN 0.793 nan 8.380 nan 0.000 0.552 82 M N 1.220 120.731 119.600 -0.149 0.000 2.760 82 M HA -0.022 4.458 4.480 -0.000 0.000 0.314 82 M C 1.625 177.862 176.300 -0.104 0.000 1.582 82 M CA 0.423 55.632 55.300 -0.151 0.000 1.484 82 M CB 0.184 32.695 32.600 -0.148 0.000 1.621 82 M HN 0.263 nan 8.290 nan 0.000 0.470 83 S N 3.483 119.127 115.700 -0.093 0.000 2.383 83 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 83 S C 0.680 175.250 174.600 -0.050 0.000 1.026 83 S CA 0.733 58.894 58.200 -0.064 0.000 0.981 83 S CB 0.165 63.331 63.200 -0.056 0.000 0.818 83 S HN 0.810 nan 8.310 nan 0.000 0.472 84 Q N -0.268 119.502 119.800 -0.051 0.000 2.683 84 Q HA 0.661 5.001 4.340 -0.000 0.000 0.302 84 Q C -0.311 175.671 176.000 -0.030 0.000 1.042 84 Q CA -0.191 55.593 55.803 -0.031 0.000 0.773 84 Q CB 1.501 30.229 28.738 -0.018 0.000 1.508 84 Q HN 0.343 nan 8.270 nan 0.000 0.459 85 G N 0.702 109.496 108.800 -0.011 0.000 2.467 85 G HA2 0.604 4.564 3.960 -0.000 0.000 0.257 85 G HA3 0.604 4.564 3.960 -0.000 0.000 0.257 85 G C -1.061 173.844 174.900 0.009 0.000 1.227 85 G CA -0.310 44.788 45.100 -0.003 0.000 0.835 85 G HN 0.649 nan 8.290 nan 0.000 0.556 86 R N -0.327 120.176 120.500 0.006 0.000 2.664 86 R HA 0.681 5.021 4.340 -0.000 0.000 0.266 86 R C -1.023 175.274 176.300 -0.005 0.000 1.046 86 R CA -0.953 55.160 56.100 0.022 0.000 0.885 86 R CB 1.286 31.614 30.300 0.047 0.000 1.254 86 R HN 0.526 nan 8.270 nan 0.000 0.465 91 Y N 1.005 121.572 120.300 0.444 0.000 2.429 91 Y HA 0.684 5.234 4.550 -0.000 0.000 0.342 91 Y C 0.175 176.373 175.900 0.497 0.000 1.004 91 Y CA -0.421 57.957 58.100 0.463 0.000 1.075 91 Y CB 2.136 40.901 38.460 0.507 0.000 1.214 91 Y HN 0.673 nan 8.280 nan 0.000 0.455 92 c N 3.208 122.027 118.600 0.365 0.000 2.382 92 c HA 0.890 5.460 4.570 -0.000 0.000 0.327 92 c C -0.024 174.013 174.090 -0.089 0.000 1.250 92 c CA -0.041 56.208 56.329 -0.134 0.000 1.707 92 c CB -0.404 41.853 42.510 -0.422 0.000 2.272 92 c HN 0.959 nan 8.230 nan 0.000 0.506 93 T N 2.292 116.752 114.554 -0.156 0.000 2.865 93 T HA 0.840 5.189 4.350 -0.000 0.000 0.294 93 T C -0.393 174.252 174.700 -0.092 0.000 1.119 93 T CA -0.496 61.504 62.100 -0.166 0.000 1.007 93 T CB 0.928 69.605 68.868 -0.319 0.000 1.225 93 T HN 1.458 nan 8.240 nan 0.000 0.515 94 C N 0.092 119.363 119.300 -0.050 0.000 3.090 94 C HA 1.015 5.475 4.460 -0.000 0.000 0.305 94 C C -0.374 174.647 174.990 0.052 0.000 1.292 94 C CA -0.360 58.670 59.018 0.019 0.000 1.482 94 C CB 0.931 28.671 27.740 -0.000 0.000 1.897 94 C HN 1.525 nan 8.230 nan 0.000 0.469 95 S N 0.553 116.342 115.700 0.148 0.000 2.615 95 S HA 0.798 5.268 4.470 -0.000 0.000 0.269 95 S C 0.281 175.047 174.600 0.277 0.000 1.161 95 S CA -0.004 58.298 58.200 0.170 0.000 0.817 95 S CB 1.095 64.380 63.200 0.142 0.000 1.131 95 S HN 2.225 nan 8.310 nan 0.000 0.467 96 A N 0.855 123.851 122.820 0.293 0.000 1.840 96 A HA 0.680 5.000 4.320 -0.000 0.000 0.214 96 A C 1.163 178.964 177.584 0.363 0.000 1.198 96 A CA 1.310 53.530 52.037 0.305 0.000 0.608 96 A CB -1.098 18.082 19.000 0.299 0.000 0.839 96 A HN 1.787 nan 8.150 nan 0.000 0.443 97 A N -2.164 120.769 122.820 0.189 0.000 2.430 97 A HA 0.661 4.980 4.320 -0.000 0.000 0.300 97 A C -2.097 175.276 177.584 -0.352 0.000 1.124 97 A CA -1.425 50.533 52.037 -0.132 0.000 0.766 97 A CB 0.418 19.363 19.000 -0.092 0.000 1.328 97 A HN -0.000 nan 8.150 nan 0.000 0.424 98 P HA -0.184 nan 4.420 nan 0.000 0.216 98 P C 0.136 177.300 177.300 -0.227 0.000 1.154 98 P CA 1.978 64.721 63.100 -0.595 0.000 0.865 98 P CB 0.023 31.282 31.700 -0.735 0.000 0.789 99 D N -3.125 117.191 120.400 -0.139 0.000 2.706 99 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 99 D C -0.112 176.293 176.300 0.175 0.000 1.231 99 D CA -0.438 53.554 54.000 -0.013 0.000 0.828 99 D CB -0.782 39.999 40.800 -0.031 0.000 1.015 99 D HN 0.299 nan 8.370 nan 0.000 0.484 100 W N 0.205 121.445 121.300 -0.100 0.000 3.025 100 W HA 0.513 5.173 4.660 -0.000 0.000 0.343 100 W C -0.180 176.314 176.519 -0.042 0.000 1.246 100 W CA -0.821 56.488 57.345 -0.060 0.000 1.178 100 W CB 1.694 31.122 29.460 -0.052 0.000 1.463 100 W HN -0.032 nan 8.180 nan 0.000 0.578 101 G N 0.866 109.333 108.800 -0.555 0.000 2.580 101 G HA2 0.394 4.354 3.960 -0.000 0.000 0.225 101 G HA3 0.394 4.354 3.960 -0.000 0.000 0.225 101 G C 0.373 175.197 174.900 -0.128 0.000 1.521 101 G CA 0.605 45.488 45.100 -0.363 0.000 1.068 101 G HN 0.648 nan 8.290 nan 0.000 0.564 102 A N -0.851 121.907 122.820 -0.104 0.000 2.109 102 A HA 0.267 4.586 4.320 -0.000 0.000 0.220 102 A C 2.371 180.003 177.584 0.080 0.000 1.613 102 A CA 2.244 54.290 52.037 0.014 0.000 0.620 102 A CB -0.827 18.152 19.000 -0.035 0.000 1.212 102 A HN 1.274 nan 8.150 nan 0.000 0.508 103 S N -1.506 114.205 115.700 0.018 0.000 2.554 103 S HA 0.620 5.090 4.470 -0.000 0.000 0.226 103 S C 0.731 175.360 174.600 0.049 0.000 0.980 103 S CA 0.702 58.954 58.200 0.088 0.000 0.939 103 S CB -0.004 63.217 63.200 0.035 0.000 0.832 103 S HN 0.973 nan 8.310 nan 0.000 0.486 104 A N 1.437 124.164 122.820 -0.154 0.000 3.251 104 A HA 0.705 5.025 4.320 -0.000 0.000 0.194 104 A C 0.676 177.667 177.584 -0.989 0.000 1.365 104 A CA 0.216 52.050 52.037 -0.339 0.000 1.543 104 A CB -0.706 18.148 19.000 -0.244 0.000 1.626 104 A HN 0.443 nan 8.150 nan 0.000 0.563 105 T N -0.025 114.188 114.554 -0.568 0.000 2.743 105 T HA -0.019 4.331 4.350 -0.000 0.000 0.331 105 T C 0.101 174.657 174.700 -0.239 0.000 1.027 105 T CA 0.372 62.282 62.100 -0.316 0.000 1.144 105 T CB -0.624 68.136 68.868 -0.180 0.000 1.089 105 T HN 0.674 nan 8.240 nan 0.000 0.493 106 L N 4.179 125.288 121.223 -0.191 0.000 2.490 106 L HA 0.315 4.655 4.340 -0.000 0.000 0.274 106 L C -0.434 176.282 176.870 -0.256 0.000 1.201 106 L CA 0.296 54.984 54.840 -0.254 0.000 0.869 106 L CB 0.009 41.859 42.059 -0.347 0.000 1.123 106 L HN 0.695 nan 8.230 nan 0.000 0.484 107 Y N 4.702 124.752 120.300 -0.417 0.000 2.331 107 Y HA 0.511 5.061 4.550 -0.000 0.000 0.338 107 Y C -1.048 174.570 175.900 -0.470 0.000 0.992 107 Y CA -0.782 57.134 58.100 -0.307 0.000 1.121 107 Y CB 0.841 39.194 38.460 -0.178 0.000 1.184 107 Y HN 0.444 nan 8.280 nan 0.000 0.469 108 F N 4.550 124.024 119.950 -0.794 0.000 2.420 108 F HA 0.596 5.122 4.527 -0.000 0.000 0.342 108 F C 0.925 176.317 175.800 -0.681 0.000 1.113 108 F CA -0.223 57.394 58.000 -0.638 0.000 1.059 108 F CB 1.452 40.010 39.000 -0.735 0.000 1.128 108 F HN 0.679 nan 8.300 nan 0.000 0.475 109 G N 0.386 109.179 108.800 -0.012 0.000 2.531 109 G HA2 0.245 4.205 3.960 -0.000 0.000 0.253 109 G HA3 0.245 4.205 3.960 -0.000 0.000 0.253 109 G C 0.817 175.876 174.900 0.266 0.000 1.439 109 G CA 0.053 45.232 45.100 0.131 0.000 1.056 109 G HN 0.643 nan 8.290 nan 0.000 0.555 110 S N -1.219 114.641 115.700 0.265 0.000 2.489 110 S HA 0.341 4.811 4.470 -0.000 0.000 0.228 110 S C 1.484 176.258 174.600 0.289 0.000 0.995 110 S CA 0.861 59.222 58.200 0.269 0.000 0.934 110 S CB -0.764 62.539 63.200 0.172 0.000 0.771 110 S HN 2.284 nan 8.310 nan 0.000 0.522 111 G N 0.334 109.302 108.800 0.280 0.000 2.749 111 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 111 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 111 G C -0.486 174.401 174.900 -0.022 0.000 1.364 111 G CA -0.191 44.906 45.100 -0.006 0.000 0.888 111 G HN 0.665 nan 8.290 nan 0.000 0.566 112 T N 0.783 115.285 114.554 -0.088 0.000 2.791 112 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 112 T C 0.492 175.146 174.700 -0.078 0.000 0.999 112 T CA -0.474 61.609 62.100 -0.029 0.000 0.952 112 T CB 1.324 70.186 68.868 -0.009 0.000 0.938 112 T HN 0.711 nan 8.240 nan 0.000 0.444 113 R N 3.985 124.484 120.500 -0.002 0.000 2.265 113 R HA 0.444 4.783 4.340 -0.000 0.000 0.314 113 R C -0.913 175.314 176.300 -0.121 0.000 1.053 113 R CA -0.472 55.639 56.100 0.019 0.000 0.931 113 R CB 0.294 30.745 30.300 0.252 0.000 1.024 113 R HN 0.570 nan 8.270 nan 0.000 0.457 114 L N 5.725 126.880 121.223 -0.114 0.000 2.295 114 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 114 L C 0.641 177.439 176.870 -0.119 0.000 1.018 114 L CA -0.652 54.078 54.840 -0.184 0.000 0.841 114 L CB 1.504 43.478 42.059 -0.141 0.000 1.218 114 L HN 0.844 nan 8.230 nan 0.000 0.424 115 T N -0.291 114.165 114.554 -0.163 0.000 2.850 115 T HA 0.461 4.811 4.350 -0.000 0.000 0.269 115 T C 0.884 175.537 174.700 -0.078 0.000 1.075 115 T CA -0.802 61.277 62.100 -0.035 0.000 0.987 115 T CB 0.626 69.575 68.868 0.134 0.000 1.889 115 T HN 0.231 nan 8.240 nan 0.000 0.584 116 L N 0.000 121.196 121.223 -0.044 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 116 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502