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 2v8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.743 177.584 0.265 0.000 1.274 1 A CA 0.000 52.171 52.037 0.224 0.000 0.836 1 A CB 0.000 19.187 19.000 0.312 0.000 0.831 2 S N 0.644 116.403 115.700 0.099 0.000 2.693 2 S HA 0.632 5.103 4.470 0.002 0.000 0.276 2 S C 0.533 174.919 174.600 -0.358 0.000 1.192 2 S CA -0.546 57.646 58.200 -0.014 0.000 0.994 2 S CB 0.570 63.744 63.200 -0.043 0.000 1.012 2 S HN 0.594 nan 8.310 nan 0.000 0.550 3 I N 2.944 123.178 120.570 -0.559 0.000 2.826 3 I HA 0.032 4.203 4.170 0.002 0.000 0.295 3 I C -2.047 173.595 176.117 -0.792 0.000 1.213 3 I CA -1.176 59.485 61.300 -1.064 0.000 1.436 3 I CB -0.104 37.491 38.000 -0.676 0.000 1.348 3 I HN 0.343 nan 8.210 nan 0.000 0.570 4 P HA 0.094 nan 4.420 nan 0.000 0.269 4 P C 0.140 177.227 177.300 -0.355 0.000 1.215 4 P CA -0.149 62.663 63.100 -0.481 0.000 0.780 4 P CB 0.719 32.223 31.700 -0.327 0.000 0.898 5 S N 0.203 115.817 115.700 -0.144 0.000 2.395 5 S HA -0.071 4.400 4.470 0.002 0.000 0.225 5 S C 1.314 175.934 174.600 0.034 0.000 1.027 5 S CA 1.531 59.697 58.200 -0.057 0.000 0.965 5 S CB -0.259 62.922 63.200 -0.032 0.000 0.812 5 S HN 0.711 nan 8.310 nan 0.000 0.482 6 S N -0.375 115.362 115.700 0.062 0.000 2.546 6 S HA 0.478 4.949 4.470 0.002 0.000 0.282 6 S C 0.481 175.148 174.600 0.112 0.000 1.074 6 S CA 0.093 58.352 58.200 0.098 0.000 1.254 6 S CB -0.255 62.977 63.200 0.052 0.000 1.103 6 S HN 0.415 nan 8.310 nan 0.000 0.589 7 A N 2.022 124.908 122.820 0.110 0.000 2.561 7 A HA 0.525 4.846 4.320 0.002 0.000 0.234 7 A C 1.263 178.937 177.584 0.151 0.000 1.055 7 A CA 0.413 52.520 52.037 0.117 0.000 0.756 7 A CB -0.027 19.049 19.000 0.126 0.000 0.986 7 A HN 0.403 nan 8.150 nan 0.000 0.505 8 S N 0.164 115.873 115.700 0.014 0.000 2.428 8 S HA 0.107 4.578 4.470 0.002 0.000 0.230 8 S C 0.638 175.328 174.600 0.150 0.000 1.014 8 S CA 1.140 59.286 58.200 -0.090 0.000 0.957 8 S CB -0.143 62.630 63.200 -0.710 0.000 0.784 8 S HN 0.973 nan 8.310 nan 0.000 0.499 9 V N 0.732 120.771 119.914 0.210 0.000 2.932 9 V HA 0.622 4.743 4.120 0.002 0.000 0.307 9 V C -1.961 174.280 176.094 0.246 0.000 1.147 9 V CA -0.532 61.878 62.300 0.184 0.000 0.951 9 V CB 2.210 34.117 31.823 0.140 0.000 1.031 9 V HN 0.257 nan 8.190 nan 0.000 0.426 10 Q N 4.192 124.161 119.800 0.281 0.000 2.313 10 Q HA 0.400 4.741 4.340 0.002 0.000 0.255 10 Q C -1.791 174.431 176.000 0.370 0.000 0.944 10 Q CA -0.759 55.238 55.803 0.323 0.000 0.881 10 Q CB 2.014 30.912 28.738 0.268 0.000 1.375 10 Q HN 0.884 nan 8.270 nan 0.000 0.422 11 L N 3.368 124.791 121.223 0.333 0.000 2.525 11 L HA 0.025 4.366 4.340 0.002 0.000 0.278 11 L C 0.522 177.541 176.870 0.248 0.000 1.218 11 L CA 1.318 56.299 54.840 0.235 0.000 0.878 11 L CB 0.782 42.852 42.059 0.019 0.000 1.127 11 L HN 0.856 nan 8.230 nan 0.000 0.492 12 D N 1.033 121.507 120.400 0.122 0.000 2.355 12 D HA 0.103 4.744 4.640 0.002 0.000 0.233 12 D C -0.022 176.312 176.300 0.058 0.000 0.997 12 D CA 1.217 55.240 54.000 0.038 0.000 0.920 12 D CB 0.471 41.050 40.800 -0.368 0.000 1.063 12 D HN 0.669 nan 8.370 nan 0.000 0.465 13 S N -1.627 114.076 115.700 0.005 0.000 2.596 13 S HA 0.597 5.068 4.470 0.002 0.000 0.270 13 S C -1.194 173.455 174.600 0.083 0.000 1.155 13 S CA -0.932 57.282 58.200 0.023 0.000 0.827 13 S CB 1.559 64.712 63.200 -0.079 0.000 1.130 13 S HN 0.347 nan 8.310 nan 0.000 0.467 14 Y N -0.523 119.769 120.300 -0.014 0.000 2.615 14 Y HA 0.822 5.374 4.550 0.003 0.000 0.341 14 Y C -1.424 174.483 175.900 0.011 0.000 1.089 14 Y CA -1.005 57.080 58.100 -0.025 0.000 1.049 14 Y CB 1.220 39.809 38.460 0.216 0.000 1.296 14 Y HN 0.741 nan 8.280 nan 0.000 0.470 15 N N 1.075 119.834 118.700 0.098 0.000 2.242 15 N HA 0.369 5.110 4.740 0.002 0.000 0.292 15 N C -2.343 173.388 175.510 0.368 0.000 1.125 15 N CA -0.692 52.388 53.050 0.051 0.000 0.783 15 N CB 3.014 41.462 38.487 -0.065 0.000 1.558 15 N HN 0.932 nan 8.380 nan 0.000 0.472 16 Y N 0.813 121.183 120.300 0.116 0.000 2.390 16 Y HA 0.125 4.676 4.550 0.003 0.000 0.324 16 Y C -0.858 175.069 175.900 0.045 0.000 1.151 16 Y CA -0.720 57.464 58.100 0.140 0.000 1.053 16 Y CB 1.212 39.787 38.460 0.190 0.000 1.277 16 Y HN 0.531 nan 8.280 nan 0.000 0.432 17 D N 2.537 122.674 120.400 -0.437 0.000 2.440 17 D HA 0.286 4.927 4.640 0.002 0.000 0.216 17 D C 1.323 177.263 176.300 -0.601 0.000 1.150 17 D CA 0.427 54.190 54.000 -0.396 0.000 0.832 17 D CB 0.880 41.559 40.800 -0.202 0.000 0.992 17 D HN 0.964 nan 8.370 nan 0.000 0.502 18 G N -0.828 107.156 108.800 -1.359 0.000 2.194 18 G HA2 -0.309 3.652 3.960 0.002 0.000 0.236 18 G HA3 -0.309 3.652 3.960 0.002 0.000 0.236 18 G C 0.905 175.563 174.900 -0.403 0.000 0.987 18 G CA 0.508 45.059 45.100 -0.915 0.000 0.635 18 G HN 0.527 nan 8.290 nan 0.000 0.520 19 S N -1.749 113.769 115.700 -0.303 0.000 3.265 19 S HA 0.347 4.818 4.470 0.002 0.000 0.259 19 S C 0.679 175.353 174.600 0.124 0.000 1.089 19 S CA 1.531 59.726 58.200 -0.009 0.000 0.811 19 S CB 0.522 63.698 63.200 -0.041 0.000 0.858 19 S HN 0.529 nan 8.310 nan 0.000 0.452 20 T N 2.724 117.327 114.554 0.082 0.000 2.771 20 T HA 0.546 4.897 4.350 0.002 0.000 0.281 20 T C -1.541 173.362 174.700 0.339 0.000 0.982 20 T CA -0.192 61.999 62.100 0.152 0.000 0.978 20 T CB 0.862 69.755 68.868 0.041 0.000 0.930 20 T HN 0.254 nan 8.240 nan 0.000 0.447 21 F N 4.680 124.703 119.950 0.123 0.000 2.388 21 F HA 0.650 5.177 4.527 0.001 0.000 0.358 21 F C 0.099 175.879 175.800 -0.034 0.000 1.122 21 F CA -1.227 56.814 58.000 0.068 0.000 1.056 21 F CB 0.498 39.383 39.000 -0.192 0.000 1.155 21 F HN 0.558 nan 8.300 nan 0.000 0.461 22 S N 3.767 119.267 115.700 -0.333 0.000 2.651 22 S HA 1.042 5.513 4.470 0.002 0.000 0.279 22 S C -0.574 173.283 174.600 -1.238 0.000 1.148 22 S CA -0.354 57.331 58.200 -0.859 0.000 0.837 22 S CB 1.688 64.610 63.200 -0.463 0.000 1.138 22 S HN 1.335 nan 8.310 nan 0.000 0.478 23 G N -0.070 107.675 108.800 -1.759 0.000 2.441 23 G HA2 0.527 4.488 3.960 0.002 0.000 0.294 23 G HA3 0.527 4.488 3.960 0.002 0.000 0.294 23 G C -2.236 172.228 174.900 -0.726 0.000 1.393 23 G CA -0.866 43.549 45.100 -1.141 0.000 0.796 23 G HN 0.804 nan 8.290 nan 0.000 0.494 24 K N -0.328 119.886 120.400 -0.310 0.000 2.316 24 K HA 0.795 5.116 4.320 0.002 0.000 0.251 24 K C -1.071 175.503 176.600 -0.042 0.000 0.934 24 K CA -0.796 55.354 56.287 -0.229 0.000 0.802 24 K CB 1.644 33.885 32.500 -0.432 0.000 1.171 24 K HN 0.434 nan 8.250 nan 0.000 0.426 25 I N 3.432 124.050 120.570 0.081 0.000 2.608 25 I HA 0.280 4.451 4.170 0.002 0.000 0.295 25 I C -1.028 175.232 176.117 0.238 0.000 1.049 25 I CA -1.050 60.354 61.300 0.173 0.000 1.063 25 I CB 1.741 39.883 38.000 0.236 0.000 1.248 25 I HN 0.585 nan 8.210 nan 0.000 0.424 26 Y N 4.518 124.983 120.300 0.275 0.000 2.336 26 Y HA 0.459 5.009 4.550 0.001 0.000 0.335 26 Y C -0.088 175.923 175.900 0.186 0.000 1.046 26 Y CA -0.519 57.729 58.100 0.247 0.000 1.198 26 Y CB 1.356 39.896 38.460 0.133 0.000 1.182 26 Y HN 0.166 nan 8.280 nan 0.000 0.502 27 V N 4.949 125.059 119.914 0.327 0.000 2.525 27 V HA 0.202 4.323 4.120 0.002 0.000 0.299 27 V C -0.339 175.723 176.094 -0.054 0.000 1.034 27 V CA -1.609 60.652 62.300 -0.065 0.000 0.863 27 V CB 1.675 33.203 31.823 -0.493 0.000 0.999 27 V HN 0.600 nan 8.190 nan 0.000 0.423 28 K N 3.555 123.794 120.400 -0.269 0.000 2.412 28 K HA 0.103 4.424 4.320 0.002 0.000 0.284 28 K C 0.461 176.937 176.600 -0.207 0.000 1.046 28 K CA -0.202 55.702 56.287 -0.639 0.000 0.999 28 K CB 0.251 32.348 32.500 -0.672 0.000 0.941 28 K HN 0.665 nan 8.250 nan 0.000 0.474 29 N N 5.783 124.389 118.700 -0.156 0.000 2.892 29 N HA -0.009 4.732 4.740 0.002 0.000 0.300 29 N C 0.661 176.171 175.510 0.001 0.000 1.211 29 N CA 0.165 53.219 53.050 0.007 0.000 1.158 29 N CB -0.223 38.296 38.487 0.053 0.000 1.455 29 N HN 0.605 nan 8.380 nan 0.000 0.524 30 I N -0.015 120.573 120.570 0.029 0.000 2.333 30 I HA -0.000 4.171 4.170 0.002 0.000 0.246 30 I C 1.021 177.161 176.117 0.039 0.000 1.106 30 I CA 0.489 61.794 61.300 0.008 0.000 1.411 30 I CB -0.028 37.965 38.000 -0.011 0.000 1.082 30 I HN 0.412 nan 8.210 nan 0.000 0.420 31 A N -1.885 120.980 122.820 0.075 0.000 2.602 31 A HA 0.318 4.639 4.320 0.002 0.000 0.290 31 A C -0.146 177.521 177.584 0.140 0.000 1.114 31 A CA -0.601 51.494 52.037 0.096 0.000 0.683 31 A CB 0.237 19.280 19.000 0.071 0.000 1.281 31 A HN 0.139 nan 8.150 nan 0.000 0.416 32 Y N 1.316 121.640 120.300 0.041 0.000 2.089 32 Y HA -0.009 4.541 4.550 0.001 0.000 0.282 32 Y C 1.656 177.604 175.900 0.081 0.000 1.139 32 Y CA 2.494 60.619 58.100 0.041 0.000 1.123 32 Y CB -0.078 38.391 38.460 0.014 0.000 0.980 32 Y HN 0.564 nan 8.280 nan 0.000 0.493 33 S N 2.033 117.770 115.700 0.061 0.000 2.430 33 S HA 0.278 4.750 4.470 0.002 0.000 0.282 33 S C -0.776 173.846 174.600 0.038 0.000 1.186 33 S CA -0.496 57.711 58.200 0.010 0.000 1.060 33 S CB -0.403 62.858 63.200 0.100 0.000 0.966 33 S HN 0.323 nan 8.310 nan 0.000 0.501 34 K N 3.368 123.808 120.400 0.066 0.000 2.443 34 K HA 0.487 4.808 4.320 0.002 0.000 0.251 34 K C -1.057 175.576 176.600 0.055 0.000 0.972 34 K CA -0.998 55.339 56.287 0.083 0.000 0.833 34 K CB 2.110 34.642 32.500 0.054 0.000 1.317 34 K HN 0.406 nan 8.250 nan 0.000 0.441 35 K N 1.821 122.228 120.400 0.013 0.000 2.507 35 K HA 0.378 4.699 4.320 0.002 0.000 0.252 35 K C -1.705 174.867 176.600 -0.046 0.000 0.943 35 K CA -0.601 55.693 56.287 0.011 0.000 0.808 35 K CB 1.666 34.185 32.500 0.032 0.000 1.142 35 K HN 0.333 nan 8.250 nan 0.000 0.426 36 V N 3.673 123.505 119.914 -0.137 0.000 2.443 36 V HA 0.383 4.504 4.120 0.002 0.000 0.293 36 V C -0.370 175.710 176.094 -0.022 0.000 1.021 36 V CA -0.667 61.534 62.300 -0.166 0.000 0.848 36 V CB 1.492 33.040 31.823 -0.458 0.000 0.998 36 V HN 0.950 nan 8.190 nan 0.000 0.424 37 T N 1.714 116.253 114.554 -0.025 0.000 2.887 37 T HA 0.791 5.142 4.350 0.002 0.000 0.288 37 T C -0.780 173.856 174.700 -0.107 0.000 1.021 37 T CA -0.799 61.277 62.100 -0.041 0.000 1.000 37 T CB 1.980 70.844 68.868 -0.007 0.000 1.034 37 T HN 0.225 nan 8.240 nan 0.000 0.467 38 V N 2.714 122.512 119.914 -0.194 0.000 2.347 38 V HA 0.503 4.624 4.120 0.002 0.000 0.280 38 V C -0.261 175.791 176.094 -0.069 0.000 1.021 38 V CA -0.731 61.423 62.300 -0.243 0.000 0.847 38 V CB 1.335 32.745 31.823 -0.689 0.000 0.990 38 V HN 0.879 nan 8.190 nan 0.000 0.444 39 V N 6.740 126.570 119.914 -0.141 0.000 2.384 39 V HA 0.559 4.680 4.120 0.002 0.000 0.287 39 V C -0.541 175.647 176.094 0.157 0.000 1.020 39 V CA -0.628 61.600 62.300 -0.120 0.000 0.850 39 V CB 1.065 32.588 31.823 -0.500 0.000 0.987 39 V HN 0.867 nan 8.190 nan 0.000 0.436 40 Y N 2.892 123.218 120.300 0.043 0.000 2.633 40 Y HA 0.951 5.503 4.550 0.003 0.000 0.339 40 Y C -0.103 175.526 175.900 -0.453 0.000 1.045 40 Y CA -1.617 56.416 58.100 -0.113 0.000 1.098 40 Y CB 1.492 39.866 38.460 -0.143 0.000 1.296 40 Y HN 0.659 nan 8.280 nan 0.000 0.494 41 A N 1.591 123.955 122.820 -0.761 0.000 2.312 41 A HA 0.559 4.880 4.320 0.002 0.000 0.328 41 A C -0.643 176.728 177.584 -0.354 0.000 1.158 41 A CA -0.420 51.049 52.037 -0.946 0.000 0.821 41 A CB 0.148 18.321 19.000 -1.378 0.000 1.170 41 A HN 0.859 nan 8.150 nan 0.000 0.490 42 D N 0.881 121.112 120.400 -0.281 0.000 2.447 42 D HA 0.315 4.956 4.640 0.002 0.000 0.265 42 D C 1.371 177.618 176.300 -0.088 0.000 1.250 42 D CA 0.177 54.119 54.000 -0.096 0.000 1.046 42 D CB -0.193 40.564 40.800 -0.073 0.000 1.095 42 D HN 0.435 nan 8.370 nan 0.000 0.555 43 G N -1.191 107.587 108.800 -0.036 0.000 2.499 43 G HA2 -0.231 3.730 3.960 0.002 0.000 0.221 43 G HA3 -0.231 3.730 3.960 0.002 0.000 0.221 43 G C 1.028 175.905 174.900 -0.038 0.000 1.109 43 G CA 0.835 45.917 45.100 -0.029 0.000 0.749 43 G HN 0.421 nan 8.290 nan 0.000 0.568 44 S N 0.037 115.708 115.700 -0.048 0.000 2.582 44 S HA 0.232 4.703 4.470 0.002 0.000 0.234 44 S C 0.568 175.129 174.600 -0.065 0.000 0.961 44 S CA 0.256 58.432 58.200 -0.041 0.000 0.953 44 S CB 0.176 63.361 63.200 -0.026 0.000 0.800 44 S HN 0.500 nan 8.310 nan 0.000 0.471 45 D N 2.002 122.331 120.400 -0.119 0.000 2.837 45 D HA -0.197 4.444 4.640 0.002 0.000 0.230 45 D C -0.425 175.749 176.300 -0.210 0.000 1.152 45 D CA 0.485 54.373 54.000 -0.186 0.000 0.736 45 D CB -1.441 39.310 40.800 -0.082 0.000 1.084 45 D HN 0.455 nan 8.370 nan 0.000 0.429 46 N N -0.325 118.256 118.700 -0.198 0.000 2.422 46 N HA 0.329 5.070 4.740 0.002 0.000 0.266 46 N C 0.331 175.723 175.510 -0.197 0.000 1.007 46 N CA -0.460 52.523 53.050 -0.111 0.000 0.941 46 N CB 0.460 38.917 38.487 -0.050 0.000 1.115 46 N HN 0.220 nan 8.380 nan 0.000 0.492 47 W N 2.527 123.815 121.300 -0.020 0.000 2.518 47 W HA 0.129 4.790 4.660 0.001 0.000 0.273 47 W C 0.794 177.280 176.519 -0.056 0.000 1.247 47 W CA 0.048 57.376 57.345 -0.028 0.000 1.288 47 W CB -0.298 29.174 29.460 0.020 0.000 1.107 47 W HN 0.722 nan 8.180 nan 0.000 0.586 48 N N 1.284 120.074 118.700 0.150 0.000 2.758 48 N HA -0.325 4.416 4.740 0.002 0.000 0.248 48 N C -0.051 175.514 175.510 0.091 0.000 1.076 48 N CA 1.396 54.489 53.050 0.071 0.000 0.696 48 N CB -1.952 36.532 38.487 -0.006 0.000 0.979 48 N HN 0.388 nan 8.380 nan 0.000 0.550 49 N N 0.380 119.154 118.700 0.123 0.000 2.725 49 N HA -0.294 4.447 4.740 0.002 0.000 0.251 49 N C -0.954 174.618 175.510 0.104 0.000 1.031 49 N CA 1.089 54.192 53.050 0.090 0.000 0.720 49 N CB -1.444 37.074 38.487 0.052 0.000 0.930 49 N HN 0.805 nan 8.380 nan 0.000 0.543 50 N N -2.628 116.178 118.700 0.178 0.000 2.725 50 N HA -0.198 4.543 4.740 0.002 0.000 0.249 50 N C 0.866 176.438 175.510 0.104 0.000 1.103 50 N CA 0.487 53.656 53.050 0.197 0.000 0.707 50 N CB -1.135 37.461 38.487 0.182 0.000 1.043 50 N HN 0.615 nan 8.380 nan 0.000 0.553 51 G N -0.546 108.288 108.800 0.057 0.000 2.838 51 G HA2 -0.021 3.940 3.960 0.002 0.000 0.210 51 G HA3 -0.021 3.940 3.960 0.002 0.000 0.210 51 G C 0.348 175.209 174.900 -0.065 0.000 1.153 51 G CA -0.051 45.051 45.100 0.004 0.000 0.778 51 G HN 0.233 nan 8.290 nan 0.000 0.539 52 N N 1.348 119.939 118.700 -0.182 0.000 2.469 52 N HA 0.395 5.136 4.740 0.002 0.000 0.239 52 N C -0.690 174.654 175.510 -0.277 0.000 1.053 52 N CA 0.175 52.973 53.050 -0.421 0.000 0.937 52 N CB 1.447 39.309 38.487 -1.042 0.000 1.163 52 N HN 0.173 nan 8.380 nan 0.000 0.509 53 I N 1.482 122.040 120.570 -0.020 0.000 2.785 53 I HA 0.525 4.697 4.170 0.002 0.000 0.302 53 I C -0.155 176.049 176.117 0.145 0.000 1.069 53 I CA -0.921 60.426 61.300 0.078 0.000 1.045 53 I CB 2.195 40.217 38.000 0.036 0.000 1.236 53 I HN 0.106 nan 8.210 nan 0.000 0.429 54 I N 3.469 124.093 120.570 0.090 0.000 2.468 54 I HA 0.446 4.617 4.170 0.002 0.000 0.285 54 I C -0.045 176.071 176.117 -0.001 0.000 1.039 54 I CA -0.586 60.741 61.300 0.045 0.000 1.074 54 I CB 1.974 39.963 38.000 -0.017 0.000 1.228 54 I HN 0.622 nan 8.210 nan 0.000 0.436 55 A N 5.148 127.999 122.820 0.052 0.000 2.362 55 A HA 0.774 5.095 4.320 0.002 0.000 0.276 55 A C 0.296 177.958 177.584 0.130 0.000 1.153 55 A CA -0.194 51.893 52.037 0.083 0.000 0.813 55 A CB 0.441 19.500 19.000 0.099 0.000 1.081 55 A HN 0.797 nan 8.150 nan 0.000 0.507 56 A N 2.483 125.417 122.820 0.190 0.000 2.264 56 A HA 0.786 5.107 4.320 0.002 0.000 0.304 56 A C 0.540 178.394 177.584 0.450 0.000 1.100 56 A CA 0.173 52.404 52.037 0.323 0.000 0.839 56 A CB 0.455 19.682 19.000 0.378 0.000 1.121 56 A HN 1.914 nan 8.150 nan 0.000 0.496 57 S N -0.280 115.582 115.700 0.269 0.000 2.569 57 S HA 0.620 5.091 4.470 0.002 0.000 0.280 57 S C -0.544 173.618 174.600 -0.730 0.000 1.111 57 S CA -0.585 57.533 58.200 -0.137 0.000 0.887 57 S CB 0.835 63.977 63.200 -0.097 0.000 1.095 57 S HN 1.051 nan 8.310 nan 0.000 0.476 58 F N 2.218 121.191 119.950 -1.628 0.000 2.623 58 F HA 0.317 4.845 4.527 0.001 0.000 0.383 58 F C 1.353 176.749 175.800 -0.673 0.000 1.077 58 F CA 0.724 57.778 58.000 -1.577 0.000 1.268 58 F CB 1.013 39.396 39.000 -1.029 0.000 1.053 58 F HN 0.795 nan 8.300 nan 0.000 0.571 59 S N 2.979 117.942 115.700 -1.227 0.000 2.691 59 S HA 0.549 5.020 4.470 0.002 0.000 0.241 59 S C 0.295 174.354 174.600 -0.903 0.000 1.077 59 S CA 0.465 58.207 58.200 -0.764 0.000 0.900 59 S CB -0.331 62.618 63.200 -0.419 0.000 0.805 59 S HN 1.199 nan 8.310 nan 0.000 0.529 60 G N 0.683 108.754 108.800 -1.216 0.000 2.355 60 G HA2 0.455 4.416 3.960 0.002 0.000 0.296 60 G HA3 0.455 4.416 3.960 0.002 0.000 0.296 60 G C -3.604 171.146 174.900 -0.250 0.000 1.507 60 G CA -0.873 43.829 45.100 -0.662 0.000 0.823 60 G HN 0.130 nan 8.290 nan 0.000 0.569 61 P HA 0.529 nan 4.420 nan 0.000 0.274 61 P C -0.301 177.023 177.300 0.039 0.000 1.246 61 P CA -0.381 62.808 63.100 0.149 0.000 0.795 61 P CB 0.828 32.642 31.700 0.189 0.000 1.006 62 I N 0.392 120.972 120.570 0.017 0.000 2.495 62 I HA 0.140 4.311 4.170 0.002 0.000 0.277 62 I C -0.115 176.021 176.117 0.032 0.000 1.045 62 I CA -0.512 60.770 61.300 -0.030 0.000 1.135 62 I CB 0.991 38.913 38.000 -0.130 0.000 1.241 62 I HN 0.178 nan 8.210 nan 0.000 0.469 63 S N 3.935 119.661 115.700 0.043 0.000 2.593 63 S HA 0.128 4.599 4.470 0.002 0.000 0.300 63 S C 1.285 175.911 174.600 0.042 0.000 1.267 63 S CA 0.962 59.190 58.200 0.046 0.000 1.065 63 S CB 0.515 63.741 63.200 0.043 0.000 0.807 63 S HN 1.108 nan 8.310 nan 0.000 0.499 64 G N 1.892 110.718 108.800 0.043 0.000 2.148 64 G HA2 -0.248 3.713 3.960 0.002 0.000 0.254 64 G HA3 -0.248 3.713 3.960 0.002 0.000 0.254 64 G C 0.087 175.015 174.900 0.047 0.000 0.981 64 G CA 0.300 45.424 45.100 0.039 0.000 0.670 64 G HN 1.456 nan 8.290 nan 0.000 0.528 65 S N -1.649 114.089 115.700 0.064 0.000 2.651 65 S HA 0.655 5.126 4.470 0.002 0.000 0.279 65 S C 0.338 175.006 174.600 0.113 0.000 1.148 65 S CA -0.348 57.911 58.200 0.099 0.000 0.837 65 S CB 1.488 64.757 63.200 0.115 0.000 1.138 65 S HN 0.036 nan 8.310 nan 0.000 0.478 66 N N -0.053 118.729 118.700 0.136 0.000 2.370 66 N HA 0.191 4.932 4.740 0.002 0.000 0.198 66 N C -1.144 174.301 175.510 -0.108 0.000 1.156 66 N CA 0.326 53.381 53.050 0.009 0.000 0.839 66 N CB -0.273 38.176 38.487 -0.063 0.000 0.989 66 N HN 0.546 nan 8.380 nan 0.000 0.468 67 Y N 1.028 121.337 120.300 0.014 0.000 2.528 67 Y HA 0.345 4.896 4.550 0.002 0.000 0.335 67 Y C 0.707 176.628 175.900 0.035 0.000 1.093 67 Y CA -1.124 56.993 58.100 0.029 0.000 1.134 67 Y CB 1.291 39.753 38.460 0.004 0.000 1.253 67 Y HN 0.013 nan 8.280 nan 0.000 0.478 68 E N -0.282 120.060 120.200 0.236 0.000 2.433 68 E HA 0.454 4.805 4.350 0.002 0.000 0.273 68 E C -2.040 174.675 176.600 0.190 0.000 0.950 68 E CA -1.058 55.459 56.400 0.195 0.000 0.796 68 E CB 2.027 31.999 29.700 0.452 0.000 1.330 68 E HN 0.600 nan 8.360 nan 0.000 0.455 69 Y N -0.142 120.233 120.300 0.124 0.000 2.342 69 Y HA 0.397 4.948 4.550 0.001 0.000 0.334 69 Y C -0.837 175.052 175.900 -0.018 0.000 1.067 69 Y CA -0.877 57.237 58.100 0.023 0.000 1.128 69 Y CB 1.312 39.680 38.460 -0.154 0.000 1.200 69 Y HN 0.418 nan 8.280 nan 0.000 0.464 70 W N 1.633 122.969 121.300 0.061 0.000 2.819 70 W HA 0.524 5.185 4.660 0.002 0.000 0.337 70 W C -0.630 175.882 176.519 -0.012 0.000 1.077 70 W CA -0.763 56.584 57.345 0.004 0.000 1.226 70 W CB 2.017 31.506 29.460 0.048 0.000 1.419 70 W HN 0.417 nan 8.180 nan 0.000 0.502 71 T N -0.213 114.395 114.554 0.090 0.000 2.926 71 T HA 0.905 5.256 4.350 0.002 0.000 0.289 71 T C -1.049 173.726 174.700 0.124 0.000 1.054 71 T CA -0.745 61.354 62.100 -0.002 0.000 1.015 71 T CB 1.991 70.748 68.868 -0.184 0.000 1.167 71 T HN 0.428 nan 8.240 nan 0.000 0.526 72 F N -1.888 117.980 119.950 -0.137 0.000 2.668 72 F HA 0.862 5.392 4.527 0.004 0.000 0.309 72 F C -0.916 174.746 175.800 -0.230 0.000 1.117 72 F CA -0.975 56.927 58.000 -0.163 0.000 0.951 72 F CB 1.610 40.494 39.000 -0.194 0.000 1.323 72 F HN 0.842 nan 8.300 nan 0.000 0.451 73 S N 1.287 116.947 115.700 -0.066 0.000 2.548 73 S HA 0.880 5.351 4.470 0.002 0.000 0.278 73 S C -1.570 173.021 174.600 -0.014 0.000 1.150 73 S CA 0.175 58.287 58.200 -0.147 0.000 0.907 73 S CB 1.278 64.384 63.200 -0.157 0.000 1.108 73 S HN 1.975 nan 8.310 nan 0.000 0.459 74 A N 2.177 125.002 122.820 0.009 0.000 2.597 74 A HA 0.762 5.083 4.320 0.002 0.000 0.292 74 A C -0.603 177.029 177.584 0.080 0.000 1.057 74 A CA -0.425 51.644 52.037 0.053 0.000 0.674 74 A CB 1.041 20.089 19.000 0.080 0.000 1.278 74 A HN 1.498 nan 8.150 nan 0.000 0.416 75 S N 0.095 115.841 115.700 0.075 0.000 2.562 75 S HA 0.716 5.187 4.470 0.002 0.000 0.275 75 S C 0.082 174.742 174.600 0.101 0.000 1.281 75 S CA 0.032 58.285 58.200 0.089 0.000 1.045 75 S CB 0.981 64.218 63.200 0.063 0.000 0.962 75 S HN 2.098 nan 8.310 nan 0.000 0.503 76 V N 0.254 120.233 119.914 0.110 0.000 2.789 76 V HA 0.548 4.669 4.120 0.002 0.000 0.311 76 V C 0.575 176.731 176.094 0.104 0.000 1.073 76 V CA -1.142 61.211 62.300 0.088 0.000 0.921 76 V CB 1.558 33.322 31.823 -0.097 0.000 1.009 76 V HN 0.887 nan 8.190 nan 0.000 0.426 77 K N 2.534 123.000 120.400 0.110 0.000 2.097 77 K HA 0.317 4.638 4.320 0.002 0.000 0.206 77 K C 0.852 177.503 176.600 0.084 0.000 1.049 77 K CA 1.513 57.852 56.287 0.087 0.000 0.933 77 K CB -0.052 32.492 32.500 0.074 0.000 0.717 77 K HN 1.156 nan 8.250 nan 0.000 0.442 78 G N 0.234 109.078 108.800 0.074 0.000 2.489 78 G HA2 0.514 4.476 3.960 0.002 0.000 0.291 78 G HA3 0.514 4.476 3.960 0.002 0.000 0.291 78 G C -2.068 172.800 174.900 -0.055 0.000 1.487 78 G CA -0.730 44.390 45.100 0.034 0.000 0.795 78 G HN 0.077 nan 8.290 nan 0.000 0.513 79 I N 0.026 120.486 120.570 -0.184 0.000 2.710 79 I HA 0.538 4.709 4.170 0.002 0.000 0.290 79 I C -0.217 175.747 176.117 -0.256 0.000 1.318 79 I CA -0.884 60.241 61.300 -0.292 0.000 1.045 79 I CB 2.308 39.855 38.000 -0.756 0.000 1.307 79 I HN 0.523 nan 8.210 nan 0.000 0.424 80 K N 4.311 124.595 120.400 -0.194 0.000 2.306 80 K HA 0.302 4.623 4.320 0.002 0.000 0.200 80 K C -0.406 176.135 176.600 -0.099 0.000 1.083 80 K CA 0.895 57.102 56.287 -0.133 0.000 0.959 80 K CB 0.380 32.807 32.500 -0.121 0.000 0.994 80 K HN 0.742 nan 8.250 nan 0.000 0.492 81 E N -1.332 118.794 120.200 -0.124 0.000 2.437 81 E HA 0.434 4.785 4.350 0.002 0.000 0.280 81 E C -1.031 175.652 176.600 0.139 0.000 1.044 81 E CA -1.084 55.321 56.400 0.010 0.000 0.826 81 E CB 1.601 31.331 29.700 0.052 0.000 1.358 81 E HN -0.075 nan 8.360 nan 0.000 0.459 82 F N -1.300 118.740 119.950 0.150 0.000 2.741 82 F HA 0.740 5.267 4.527 0.000 0.000 0.311 82 F C -1.893 174.226 175.800 0.531 0.000 1.149 82 F CA -1.106 57.077 58.000 0.305 0.000 0.930 82 F CB 0.890 39.976 39.000 0.145 0.000 1.312 82 F HN 0.641 nan 8.300 nan 0.000 0.450 83 Y N 0.074 120.695 120.300 0.535 0.000 2.644 83 Y HA 0.885 5.434 4.550 -0.001 0.000 0.338 83 Y C -1.745 174.416 175.900 0.436 0.000 1.119 83 Y CA -2.115 56.209 58.100 0.375 0.000 1.060 83 Y CB 1.474 40.075 38.460 0.235 0.000 1.294 83 Y HN 0.696 nan 8.280 nan 0.000 0.472 84 I N 2.090 122.982 120.570 0.537 0.000 2.530 84 I HA 0.460 4.632 4.170 0.002 0.000 0.297 84 I C -0.741 175.620 176.117 0.407 0.000 1.011 84 I CA -1.045 60.450 61.300 0.325 0.000 1.107 84 I CB 2.127 40.298 38.000 0.286 0.000 1.285 84 I HN 0.621 nan 8.210 nan 0.000 0.436 85 K N 5.995 126.517 120.400 0.204 0.000 2.345 85 K HA 0.415 4.736 4.320 0.002 0.000 0.255 85 K C -1.954 174.678 176.600 0.052 0.000 0.934 85 K CA -0.617 55.719 56.287 0.083 0.000 0.801 85 K CB 1.966 34.525 32.500 0.097 0.000 1.137 85 K HN 0.669 nan 8.250 nan 0.000 0.424 86 Y N 3.111 123.306 120.300 -0.175 0.000 2.326 86 Y HA 0.305 4.856 4.550 0.003 0.000 0.329 86 Y C -1.259 174.569 175.900 -0.120 0.000 0.973 86 Y CA -0.728 57.299 58.100 -0.121 0.000 1.162 86 Y CB 1.576 40.019 38.460 -0.029 0.000 1.147 86 Y HN 0.616 nan 8.280 nan 0.000 0.456 87 E N 5.595 125.750 120.200 -0.076 0.000 2.145 87 E HA 0.549 4.901 4.350 0.002 0.000 0.270 87 E C -1.595 174.835 176.600 -0.283 0.000 0.906 87 E CA -0.838 55.418 56.400 -0.240 0.000 0.761 87 E CB 2.863 32.486 29.700 -0.128 0.000 1.116 87 E HN 0.396 nan 8.360 nan 0.000 0.408 88 V N 2.113 121.813 119.914 -0.358 0.000 2.924 88 V HA 0.184 4.305 4.120 0.002 0.000 0.300 88 V C -0.682 175.324 176.094 -0.148 0.000 1.227 88 V CA -0.393 61.764 62.300 -0.238 0.000 0.954 88 V CB 2.055 33.672 31.823 -0.342 0.000 1.055 88 V HN 0.794 nan 8.190 nan 0.000 0.429 89 S N 4.337 119.994 115.700 -0.073 0.000 3.549 89 S HA -0.171 4.301 4.470 0.002 0.000 0.366 89 S C 1.406 175.965 174.600 -0.068 0.000 1.012 89 S CA 1.606 59.779 58.200 -0.045 0.000 1.141 89 S CB -1.433 61.754 63.200 -0.022 0.000 0.910 89 S HN 2.730 nan 8.310 nan 0.000 0.471 90 G N -0.366 108.382 108.800 -0.086 0.000 2.212 90 G HA2 -0.334 3.627 3.960 0.002 0.000 0.266 90 G HA3 -0.334 3.627 3.960 0.002 0.000 0.266 90 G C -0.060 174.750 174.900 -0.149 0.000 0.978 90 G CA 0.984 46.028 45.100 -0.095 0.000 0.632 90 G HN 0.669 nan 8.290 nan 0.000 0.537 91 K N 0.141 120.409 120.400 -0.220 0.000 2.221 91 K HA 0.656 4.977 4.320 0.002 0.000 0.243 91 K C -0.666 175.598 176.600 -0.559 0.000 0.968 91 K CA -0.446 55.612 56.287 -0.380 0.000 0.846 91 K CB 1.690 33.935 32.500 -0.425 0.000 1.141 91 K HN 0.065 nan 8.250 nan 0.000 0.434 92 T N 1.617 115.769 114.554 -0.670 0.000 2.824 92 T HA 0.477 4.828 4.350 0.002 0.000 0.282 92 T C -1.242 172.958 174.700 -0.833 0.000 0.993 92 T CA -0.613 61.100 62.100 -0.644 0.000 0.967 92 T CB 0.386 69.014 68.868 -0.400 0.000 0.960 92 T HN 0.318 nan 8.240 nan 0.000 0.441 93 Y N 0.915 121.005 120.300 -0.351 0.000 2.602 93 Y HA 0.721 5.274 4.550 0.006 0.000 0.342 93 Y C -0.785 174.967 175.900 -0.246 0.000 1.029 93 Y CA -1.156 56.853 58.100 -0.152 0.000 1.080 93 Y CB 1.657 40.117 38.460 0.000 0.000 1.284 93 Y HN 0.574 nan 8.280 nan 0.000 0.485 94 Y N -0.441 120.032 120.300 0.287 0.000 2.588 94 Y HA 0.387 4.937 4.550 -0.001 0.000 0.343 94 Y C -1.172 174.869 175.900 0.236 0.000 1.065 94 Y CA -1.447 56.804 58.100 0.250 0.000 1.038 94 Y CB 1.910 40.457 38.460 0.145 0.000 1.297 94 Y HN 0.453 nan 8.280 nan 0.000 0.467 95 D N 1.145 121.816 120.400 0.452 0.000 2.446 95 D HA 0.193 4.834 4.640 0.002 0.000 0.251 95 D C -0.669 175.821 176.300 0.317 0.000 1.137 95 D CA -0.609 53.604 54.000 0.355 0.000 0.890 95 D CB 0.189 41.222 40.800 0.388 0.000 1.071 95 D HN 0.623 nan 8.370 nan 0.000 0.528 96 N N 2.647 121.418 118.700 0.118 0.000 2.273 96 N HA 0.091 4.832 4.740 0.002 0.000 0.231 96 N C -0.103 175.256 175.510 -0.252 0.000 1.134 96 N CA -0.562 52.459 53.050 -0.048 0.000 0.856 96 N CB -0.203 38.183 38.487 -0.169 0.000 1.068 96 N HN 0.255 nan 8.380 nan 0.000 0.510 97 N N 2.197 120.669 118.700 -0.381 0.000 2.667 97 N HA -0.273 4.468 4.740 0.002 0.000 0.263 97 N C -1.045 174.306 175.510 -0.264 0.000 1.038 97 N CA 0.760 53.485 53.050 -0.542 0.000 0.749 97 N CB -1.597 36.192 38.487 -1.163 0.000 0.892 97 N HN 0.434 nan 8.380 nan 0.000 0.546 98 N N -0.283 118.332 118.700 -0.140 0.000 2.705 98 N HA -0.267 4.475 4.740 0.002 0.000 0.255 98 N C 0.302 175.745 175.510 -0.112 0.000 1.008 98 N CA 1.644 54.638 53.050 -0.094 0.000 0.742 98 N CB -1.588 36.860 38.487 -0.065 0.000 0.906 98 N HN 1.371 nan 8.380 nan 0.000 0.541 99 S N -3.824 111.794 115.700 -0.137 0.000 3.257 99 S HA -0.329 4.142 4.470 0.002 0.000 0.300 99 S C 1.011 175.528 174.600 -0.139 0.000 1.275 99 S CA 1.804 59.913 58.200 -0.153 0.000 1.023 99 S CB -1.571 61.546 63.200 -0.138 0.000 1.180 99 S HN 1.000 nan 8.310 nan 0.000 0.660 100 A N 0.743 123.477 122.820 -0.143 0.000 2.197 100 A HA 0.539 4.860 4.320 0.002 0.000 0.210 100 A C 0.675 178.195 177.584 -0.106 0.000 1.180 100 A CA 0.669 52.642 52.037 -0.108 0.000 0.846 100 A CB -0.374 18.567 19.000 -0.099 0.000 0.884 100 A HN 1.121 nan 8.150 nan 0.000 0.487 101 N N -3.191 115.396 118.700 -0.189 0.000 6.320 101 N HA -0.187 4.554 4.740 0.002 0.000 0.402 101 N C -1.260 174.033 175.510 -0.362 0.000 1.032 101 N CA 0.674 53.614 53.050 -0.183 0.000 2.000 101 N CB -0.685 37.866 38.487 0.106 0.000 0.715 101 N HN 0.299 nan 8.380 nan 0.000 0.530 102 Y N 0.684 120.770 120.300 -0.358 0.000 2.350 102 Y HA 0.196 4.747 4.550 0.001 0.000 0.340 102 Y C 0.278 175.996 175.900 -0.303 0.000 1.006 102 Y CA -0.264 57.551 58.100 -0.476 0.000 1.166 102 Y CB 0.830 38.601 38.460 -1.148 0.000 1.168 102 Y HN 0.149 nan 8.280 nan 0.000 0.502 103 Q N 3.543 123.371 119.800 0.046 0.000 2.279 103 Q HA 0.357 4.698 4.340 0.002 0.000 0.256 103 Q C -0.220 175.873 176.000 0.155 0.000 0.937 103 Q CA -0.584 55.265 55.803 0.076 0.000 0.933 103 Q CB 1.738 30.520 28.738 0.074 0.000 1.189 103 Q HN 0.612 nan 8.270 nan 0.000 0.417 104 V N -0.217 119.766 119.914 0.114 0.000 2.617 104 V HA 0.727 4.848 4.120 0.002 0.000 0.298 104 V C 0.078 176.266 176.094 0.158 0.000 1.048 104 V CA -0.834 61.570 62.300 0.173 0.000 0.964 104 V CB 1.651 33.452 31.823 -0.038 0.000 1.004 104 V HN 0.751 nan 8.190 nan 0.000 0.466 105 S N 2.330 118.165 115.700 0.225 0.000 2.508 105 S HA 0.690 5.162 4.470 0.002 0.000 0.284 105 S C 0.199 174.914 174.600 0.191 0.000 1.192 105 S CA 0.149 58.451 58.200 0.170 0.000 1.070 105 S CB 0.866 64.156 63.200 0.149 0.000 1.004 105 S HN 1.613 nan 8.310 nan 0.000 0.493 106 T N 0.000 114.635 114.554 0.135 0.000 3.816 106 T HA 0.000 4.351 4.350 0.002 0.000 0.228 106 T CA 0.000 62.176 62.100 0.127 0.000 1.349 106 T CB 0.000 68.918 68.868 0.083 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658