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 1d9k_1_F DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGGQGRXXX DATA SEQUENCE XAEQFFGPGT RLTS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.595 177.584 0.019 0.000 1.274 3 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 3 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 4 V N 1.677 121.623 119.914 0.054 0.000 2.407 4 V HA 0.729 4.849 4.120 0.000 0.000 0.278 4 V C 0.460 176.595 176.094 0.069 0.000 1.037 4 V CA -0.205 62.137 62.300 0.069 0.000 0.900 4 V CB 1.249 33.134 31.823 0.104 0.000 0.983 4 V HN 0.820 nan 8.190 nan 0.000 0.459 5 T N 4.774 119.359 114.554 0.052 0.000 2.885 5 T HA 0.484 4.834 4.350 0.000 0.000 0.285 5 T C -0.658 174.079 174.700 0.063 0.000 1.019 5 T CA -0.569 61.566 62.100 0.058 0.000 1.010 5 T CB 1.547 70.444 68.868 0.049 0.000 1.022 5 T HN 0.704 nan 8.240 nan 0.000 0.466 6 Q N 1.712 121.560 119.800 0.080 0.000 2.327 6 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 6 Q C 0.579 176.639 176.000 0.099 0.000 1.022 6 Q CA -0.445 55.425 55.803 0.112 0.000 0.773 6 Q CB 2.172 30.983 28.738 0.122 0.000 1.251 6 Q HN 0.644 nan 8.270 nan 0.000 0.457 7 S N 2.860 118.624 115.700 0.107 0.000 2.502 7 S HA -0.051 4.419 4.470 0.000 0.000 0.219 7 S C -1.558 173.078 174.600 0.060 0.000 1.064 7 S CA 1.057 59.302 58.200 0.075 0.000 1.173 7 S CB -0.545 62.698 63.200 0.072 0.000 1.118 7 S HN 0.534 nan 8.310 nan 0.000 0.406 8 P HA 0.354 nan 4.420 nan 0.000 0.287 8 P C -0.272 177.053 177.300 0.042 0.000 1.281 8 P CA -0.193 62.929 63.100 0.037 0.000 0.781 8 P CB 0.499 32.211 31.700 0.021 0.000 0.903 9 R N 2.369 122.889 120.500 0.032 0.000 2.320 9 R HA 0.134 4.474 4.340 0.000 0.000 0.211 9 R C -0.067 176.243 176.300 0.017 0.000 0.931 9 R CA 0.296 56.410 56.100 0.024 0.000 1.071 9 R CB -0.503 29.810 30.300 0.022 0.000 1.025 9 R HN 0.532 nan 8.270 nan 0.000 0.495 10 N N 0.365 119.078 118.700 0.021 0.000 4.383 10 N HA 0.019 4.759 4.740 0.000 0.000 0.183 10 N C -1.966 173.554 175.510 0.016 0.000 1.040 10 N CA -0.305 52.757 53.050 0.020 0.000 1.126 10 N CB 1.097 39.594 38.487 0.017 0.000 1.593 10 N HN -0.018 nan 8.380 nan 0.000 0.856 11 K N 1.983 122.392 120.400 0.015 0.000 2.482 11 K HA 0.766 5.086 4.320 0.000 0.000 0.257 11 K C -1.681 174.922 176.600 0.005 0.000 0.969 11 K CA -0.568 55.721 56.287 0.003 0.000 0.842 11 K CB 1.946 34.438 32.500 -0.014 0.000 1.359 11 K HN 0.147 nan 8.250 nan 0.000 0.441 12 V N 1.171 121.084 119.914 -0.002 0.000 2.876 12 V HA 0.899 5.019 4.120 0.000 0.000 0.312 12 V C -1.179 174.908 176.094 -0.012 0.000 1.085 12 V CA -0.562 61.738 62.300 -0.001 0.000 0.945 12 V CB 1.685 33.509 31.823 0.003 0.000 1.017 12 V HN 0.978 nan 8.190 nan 0.000 0.428 13 A N 2.863 125.675 122.820 -0.013 0.000 2.574 13 A HA 0.832 5.152 4.320 0.000 0.000 0.297 13 A C -1.184 176.388 177.584 -0.019 0.000 1.062 13 A CA -0.551 51.473 52.037 -0.023 0.000 0.686 13 A CB 1.752 20.729 19.000 -0.039 0.000 1.285 13 A HN 0.751 nan 8.150 nan 0.000 0.403 14 V N 1.295 121.197 119.914 -0.021 0.000 2.649 14 V HA 0.373 4.493 4.120 0.000 0.000 0.292 14 V C 0.995 177.074 176.094 -0.025 0.000 1.055 14 V CA -0.372 61.917 62.300 -0.018 0.000 1.023 14 V CB 1.014 32.828 31.823 -0.016 0.000 0.992 14 V HN 0.970 nan 8.190 nan 0.000 0.480 15 T N 3.283 117.824 114.554 -0.022 0.000 2.860 15 T HA 0.153 4.503 4.350 0.000 0.000 0.295 15 T C 1.233 175.912 174.700 -0.035 0.000 1.041 15 T CA 1.199 63.282 62.100 -0.028 0.000 1.132 15 T CB -0.108 68.748 68.868 -0.021 0.000 1.072 15 T HN 1.792 nan 8.240 nan 0.000 0.504 16 G N 1.969 110.741 108.800 -0.046 0.000 2.395 16 G HA2 -0.134 3.826 3.960 0.000 0.000 0.300 16 G HA3 -0.134 3.826 3.960 0.000 0.000 0.300 16 G C 0.696 175.567 174.900 -0.047 0.000 0.998 16 G CA 0.268 45.338 45.100 -0.050 0.000 1.046 16 G HN 1.298 nan 8.290 nan 0.000 0.513 17 G N -0.947 107.821 108.800 -0.053 0.000 3.377 17 G HA2 0.455 4.415 3.960 0.000 0.000 0.257 17 G HA3 0.455 4.415 3.960 0.000 0.000 0.257 17 G C 0.398 175.264 174.900 -0.056 0.000 1.038 17 G CA 0.511 45.582 45.100 -0.047 0.000 0.809 17 G HN 1.010 nan 8.290 nan 0.000 0.526 18 K N -0.081 120.276 120.400 -0.072 0.000 6.865 18 K HA -0.163 4.157 4.320 0.000 0.000 0.761 18 K C -1.434 175.114 176.600 -0.088 0.000 2.274 18 K CA 0.082 56.320 56.287 -0.082 0.000 1.700 18 K CB -0.819 31.643 32.500 -0.064 0.000 1.937 18 K HN 0.093 nan 8.250 nan 0.000 0.307 19 V N 3.947 123.790 119.914 -0.118 0.000 2.735 19 V HA 0.490 4.610 4.120 0.000 0.000 0.310 19 V C -0.048 175.951 176.094 -0.159 0.000 1.061 19 V CA -0.592 61.630 62.300 -0.129 0.000 0.913 19 V CB 2.439 34.173 31.823 -0.149 0.000 1.005 19 V HN 0.783 nan 8.190 nan 0.000 0.428 20 T N 5.203 119.673 114.554 -0.139 0.000 2.856 20 T HA 0.704 5.054 4.350 0.000 0.000 0.283 20 T C -1.229 173.370 174.700 -0.168 0.000 1.008 20 T CA -0.391 61.620 62.100 -0.149 0.000 0.997 20 T CB 1.386 70.204 68.868 -0.083 0.000 0.992 20 T HN 0.214 nan 8.240 nan 0.000 0.454 21 L N 2.380 123.461 121.223 -0.236 0.000 2.372 21 L HA 0.554 4.894 4.340 0.000 0.000 0.274 21 L C 0.016 176.916 176.870 0.050 0.000 0.988 21 L CA -0.287 54.432 54.840 -0.201 0.000 0.833 21 L CB 1.824 43.506 42.059 -0.628 0.000 1.236 21 L HN 0.583 nan 8.230 nan 0.000 0.410 22 S N 2.586 118.391 115.700 0.174 0.000 2.442 22 S HA 0.533 5.003 4.470 0.000 0.000 0.297 22 S C -0.771 174.005 174.600 0.293 0.000 1.131 22 S CA -0.380 57.956 58.200 0.228 0.000 1.092 22 S CB 0.591 63.864 63.200 0.122 0.000 0.998 22 S HN 0.724 nan 8.310 nan 0.000 0.478 23 c N 6.819 125.584 118.600 0.274 0.000 2.345 23 c HA 0.680 5.250 4.570 0.000 0.000 0.323 23 c C -0.749 173.391 174.090 0.084 0.000 1.276 23 c CA -0.787 55.598 56.329 0.093 0.000 1.543 23 c CB -0.251 42.126 42.510 -0.222 0.000 2.211 23 c HN 0.922 nan 8.230 nan 0.000 0.493 24 N N 4.312 123.048 118.700 0.059 0.000 2.272 24 N HA 0.433 5.173 4.740 0.000 0.000 0.305 24 N C -1.519 174.014 175.510 0.038 0.000 1.103 24 N CA -0.323 52.759 53.050 0.055 0.000 0.791 24 N CB 2.084 40.602 38.487 0.053 0.000 1.356 24 N HN 0.854 nan 8.380 nan 0.000 0.486 25 Q N 0.828 120.647 119.800 0.032 0.000 2.290 25 Q HA 0.344 4.684 4.340 0.000 0.000 0.269 25 Q C -1.360 174.639 176.000 -0.001 0.000 1.016 25 Q CA -0.454 55.364 55.803 0.025 0.000 0.754 25 Q CB 1.121 29.886 28.738 0.046 0.000 1.247 25 Q HN 0.355 nan 8.270 nan 0.000 0.451 26 T N 3.620 118.166 114.554 -0.012 0.000 2.889 26 T HA 0.224 4.574 4.350 0.000 0.000 0.291 26 T C -0.317 174.339 174.700 -0.073 0.000 0.995 26 T CA -0.051 62.029 62.100 -0.034 0.000 1.092 26 T CB 0.184 69.036 68.868 -0.027 0.000 0.954 26 T HN 0.799 nan 8.240 nan 0.000 0.506 27 N N 2.523 121.166 118.700 -0.096 0.000 2.688 27 N HA -0.143 4.597 4.740 0.000 0.000 0.261 27 N C -0.165 175.194 175.510 -0.250 0.000 1.116 27 N CA 0.279 53.232 53.050 -0.162 0.000 0.689 27 N CB -1.401 36.982 38.487 -0.173 0.000 0.882 27 N HN 0.954 nan 8.380 nan 0.000 0.554 28 N N 0.965 119.555 118.700 -0.184 0.000 2.150 28 N HA -0.073 4.667 4.740 0.000 0.000 0.222 28 N C -0.447 174.865 175.510 -0.331 0.000 1.280 28 N CA 1.108 54.060 53.050 -0.164 0.000 0.867 28 N CB 0.356 38.789 38.487 -0.090 0.000 1.077 28 N HN 0.404 nan 8.380 nan 0.000 0.444 29 H N -1.279 117.791 119.070 0.001 0.000 3.079 29 H HA 0.239 4.795 4.556 0.000 0.000 0.356 29 H C 0.206 175.531 175.328 -0.005 0.000 1.221 29 H CA -0.645 55.419 56.048 0.027 0.000 1.185 29 H CB 1.500 31.306 29.762 0.074 0.000 1.882 29 H HN 0.571 nan 8.280 nan 0.000 0.543 30 N N 0.891 119.671 118.700 0.133 0.000 2.142 30 N HA -0.123 4.617 4.740 0.000 0.000 0.186 30 N C -0.219 175.270 175.510 -0.034 0.000 1.023 30 N CA 1.005 54.082 53.050 0.046 0.000 0.852 30 N CB 0.131 38.657 38.487 0.065 0.000 0.998 30 N HN 0.575 nan 8.380 nan 0.000 0.424 31 N N -0.572 118.085 118.700 -0.072 0.000 2.269 31 N HA 0.462 5.202 4.740 0.000 0.000 0.304 31 N C -0.934 174.312 175.510 -0.440 0.000 1.072 31 N CA -0.417 52.447 53.050 -0.309 0.000 0.802 31 N CB 1.718 39.982 38.487 -0.373 0.000 1.348 31 N HN -0.105 nan 8.380 nan 0.000 0.484 32 M N 0.651 119.888 119.600 -0.605 0.000 2.777 32 M HA 0.563 5.043 4.480 0.000 0.000 0.307 32 M C -1.352 174.616 176.300 -0.554 0.000 1.228 32 M CA -0.759 54.301 55.300 -0.400 0.000 0.871 32 M CB 1.658 34.214 32.600 -0.074 0.000 1.721 32 M HN 0.524 nan 8.290 nan 0.000 0.487 33 Y N -1.436 118.883 120.300 0.032 0.000 2.562 33 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 33 Y C -1.551 174.222 175.900 -0.210 0.000 1.045 33 Y CA -1.010 57.083 58.100 -0.011 0.000 1.028 33 Y CB 1.312 39.565 38.460 -0.345 0.000 1.297 33 Y HN 0.646 nan 8.280 nan 0.000 0.463 34 W N 1.358 122.645 121.300 -0.021 0.000 2.666 34 W HA 0.672 5.332 4.660 -0.000 0.000 0.334 34 W C -1.251 175.124 176.519 -0.241 0.000 1.051 34 W CA -0.424 56.879 57.345 -0.070 0.000 1.224 34 W CB 1.462 30.837 29.460 -0.142 0.000 1.405 34 W HN 0.452 nan 8.180 nan 0.000 0.513 35 Y N 0.471 121.108 120.300 0.562 0.000 2.857 35 Y HA 0.607 5.157 4.550 0.000 0.000 0.318 35 Y C -0.331 175.729 175.900 0.266 0.000 1.313 35 Y CA -1.612 56.695 58.100 0.345 0.000 1.117 35 Y CB 1.876 40.557 38.460 0.369 0.000 1.344 35 Y HN 0.294 nan 8.280 nan 0.000 0.525 36 R N 1.467 122.136 120.500 0.281 0.000 2.772 36 R HA 0.244 4.584 4.340 0.000 0.000 0.288 36 R C -1.821 174.472 176.300 -0.012 0.000 1.365 36 R CA -0.633 55.417 56.100 -0.084 0.000 1.023 36 R CB 0.985 31.078 30.300 -0.345 0.000 1.261 36 R HN 0.628 nan 8.270 nan 0.000 0.422 37 Q N 2.563 122.418 119.800 0.091 0.000 2.332 37 Q HA 0.164 4.504 4.340 0.000 0.000 0.263 37 Q C -0.945 175.071 176.000 0.026 0.000 0.979 37 Q CA 0.645 56.508 55.803 0.100 0.000 0.885 37 Q CB 1.393 30.293 28.738 0.271 0.000 1.218 37 Q HN 0.586 nan 8.270 nan 0.000 0.405 38 D N 1.281 121.707 120.400 0.042 0.000 2.936 38 D HA 0.098 4.738 4.640 0.000 0.000 0.238 38 D C 0.005 176.345 176.300 0.066 0.000 1.248 38 D CA -0.298 53.741 54.000 0.064 0.000 0.903 38 D CB 1.848 42.723 40.800 0.125 0.000 1.544 38 D HN 0.363 nan 8.370 nan 0.000 0.543 39 T N 0.241 114.821 114.554 0.044 0.000 3.219 39 T HA 0.039 4.389 4.350 0.000 0.000 0.264 39 T C 1.374 176.072 174.700 -0.002 0.000 1.178 39 T CA 0.670 62.780 62.100 0.017 0.000 1.057 39 T CB 0.224 69.099 68.868 0.012 0.000 0.919 39 T HN 0.545 nan 8.240 nan 0.000 0.545 40 G N 0.769 109.580 108.800 0.019 0.000 2.797 40 G HA2 0.116 4.076 3.960 0.000 0.000 0.211 40 G HA3 0.116 4.076 3.960 0.000 0.000 0.211 40 G C 0.134 174.951 174.900 -0.138 0.000 1.236 40 G CA -0.571 44.466 45.100 -0.104 0.000 0.833 40 G HN 0.641 nan 8.290 nan 0.000 0.624 41 H N 1.032 120.093 119.070 -0.015 0.000 2.683 41 H HA 0.476 5.032 4.556 0.000 0.000 0.270 41 H C 0.642 175.953 175.328 -0.027 0.000 1.201 41 H CA -0.825 55.213 56.048 -0.018 0.000 1.277 41 H CB 0.647 30.405 29.762 -0.007 0.000 1.400 41 H HN 0.353 nan 8.280 nan 0.000 0.504 42 G N 3.112 111.949 108.800 0.061 0.000 2.257 42 G HA2 -0.008 3.952 3.960 0.000 0.000 0.235 42 G HA3 -0.008 3.952 3.960 0.000 0.000 0.235 42 G C 0.778 175.661 174.900 -0.030 0.000 1.225 42 G CA 0.026 45.120 45.100 -0.010 0.000 0.878 42 G HN 0.777 nan 8.290 nan 0.000 0.505 43 L N 0.003 121.184 121.223 -0.069 0.000 6.223 43 L HA -0.341 3.999 4.340 0.000 0.000 0.053 43 L C 1.115 178.014 176.870 0.050 0.000 2.244 43 L CA 2.321 57.114 54.840 -0.079 0.000 1.647 43 L CB -0.507 41.412 42.059 -0.233 0.000 2.769 43 L HN 1.591 nan 8.230 nan 0.000 1.016 44 R N -0.848 119.716 120.500 0.107 0.000 1.527 44 R HA -0.047 4.293 4.340 0.000 0.000 0.409 44 R C -1.142 175.315 176.300 0.261 0.000 1.220 44 R CA 0.322 56.514 56.100 0.153 0.000 0.785 44 R CB -1.624 28.703 30.300 0.045 0.000 2.676 44 R HN 0.432 nan 8.270 nan 0.000 0.498 45 L N 5.561 126.963 121.223 0.299 0.000 2.513 45 L HA 0.161 4.501 4.340 0.000 0.000 0.272 45 L C 1.222 178.077 176.870 -0.025 0.000 1.187 45 L CA 0.192 55.074 54.840 0.070 0.000 0.895 45 L CB 0.400 42.434 42.059 -0.043 0.000 1.147 45 L HN 0.624 nan 8.230 nan 0.000 0.483 46 I N 3.330 123.853 120.570 -0.078 0.000 4.236 46 I HA 0.064 4.234 4.170 0.000 0.000 0.224 46 I C 1.047 177.092 176.117 -0.119 0.000 0.995 46 I CA -0.061 61.124 61.300 -0.193 0.000 1.505 46 I CB -0.453 37.339 38.000 -0.346 0.000 1.378 46 I HN 0.604 nan 8.210 nan 0.000 0.438 47 H N -0.618 118.534 119.070 0.136 0.000 2.994 47 H HA 0.530 5.086 4.556 0.000 0.000 0.276 47 H C -1.202 174.432 175.328 0.509 0.000 1.575 47 H CA -0.202 56.009 56.048 0.272 0.000 1.583 47 H CB 1.848 31.740 29.762 0.217 0.000 1.735 47 H HN 0.359 nan 8.280 nan 0.000 0.901 48 Y N -2.278 118.305 120.300 0.472 0.000 3.010 48 Y HA 0.342 4.892 4.550 0.000 0.000 0.399 48 Y C -1.612 174.152 175.900 -0.227 0.000 1.189 48 Y CA -0.676 57.548 58.100 0.207 0.000 1.175 48 Y CB 0.435 38.915 38.460 0.033 0.000 1.619 48 Y HN 0.686 nan 8.280 nan 0.000 0.459 49 S N -0.352 114.968 115.700 -0.633 0.000 2.558 49 S HA 0.380 4.850 4.470 0.000 0.000 0.277 49 S C -1.459 172.753 174.600 -0.646 0.000 1.143 49 S CA -0.755 56.992 58.200 -0.754 0.000 0.865 49 S CB 0.385 63.159 63.200 -0.711 0.000 1.102 49 S HN 0.883 nan 8.310 nan 0.000 0.454 50 Y N 2.587 122.743 120.300 -0.239 0.000 2.578 50 Y HA 0.485 5.035 4.550 0.000 0.000 0.297 50 Y C 1.774 177.578 175.900 -0.161 0.000 1.176 50 Y CA 0.842 58.852 58.100 -0.149 0.000 1.315 50 Y CB -0.218 38.197 38.460 -0.076 0.000 1.031 50 Y HN 1.225 nan 8.280 nan 0.000 0.524 51 G N -1.270 107.459 108.800 -0.118 0.000 2.325 51 G HA2 0.251 4.211 3.960 0.000 0.000 0.285 51 G HA3 0.251 4.211 3.960 0.000 0.000 0.285 51 G C 0.441 175.275 174.900 -0.110 0.000 1.303 51 G CA -0.511 44.526 45.100 -0.105 0.000 0.970 51 G HN 0.260 nan 8.290 nan 0.000 0.490 52 A N -0.500 122.278 122.820 -0.071 0.000 2.817 52 A HA 0.148 4.468 4.320 0.000 0.000 0.206 52 A C 2.800 180.351 177.584 -0.055 0.000 1.089 52 A CA 3.848 55.851 52.037 -0.055 0.000 1.047 52 A CB -1.442 17.539 19.000 -0.032 0.000 0.732 52 A HN 2.523 nan 8.150 nan 0.000 0.553 53 G N -0.818 107.959 108.800 -0.038 0.000 2.653 53 G HA2 0.165 4.125 3.960 0.000 0.000 0.212 53 G HA3 0.165 4.125 3.960 0.000 0.000 0.212 53 G C 0.814 175.686 174.900 -0.046 0.000 1.138 53 G CA 1.256 46.335 45.100 -0.035 0.000 0.782 53 G HN 1.242 nan 8.290 nan 0.000 0.535 54 S N -0.728 114.934 115.700 -0.064 0.000 2.554 54 S HA 0.669 5.139 4.470 0.000 0.000 0.278 54 S C -0.452 174.062 174.600 -0.143 0.000 1.242 54 S CA -0.443 57.719 58.200 -0.064 0.000 1.051 54 S CB 2.161 65.372 63.200 0.019 0.000 0.986 54 S HN -0.074 nan 8.310 nan 0.000 0.502 55 T N 3.189 117.666 114.554 -0.128 0.000 2.921 55 T HA 0.504 4.854 4.350 0.000 0.000 0.297 55 T C -1.595 172.991 174.700 -0.188 0.000 1.013 55 T CA -0.736 61.270 62.100 -0.157 0.000 0.990 55 T CB 1.406 70.213 68.868 -0.101 0.000 1.023 55 T HN 0.759 nan 8.240 nan 0.000 0.447 56 E N 2.491 122.501 120.200 -0.315 0.000 2.256 56 E HA 0.335 4.685 4.350 0.000 0.000 0.268 56 E C -0.696 175.844 176.600 -0.100 0.000 0.877 56 E CA -0.993 55.188 56.400 -0.365 0.000 0.757 56 E CB 2.026 31.191 29.700 -0.892 0.000 1.183 56 E HN 0.410 nan 8.360 nan 0.000 0.418 57 K N 1.250 121.727 120.400 0.128 0.000 2.414 57 K HA 0.261 4.581 4.320 0.000 0.000 0.272 57 K C 0.596 177.355 176.600 0.266 0.000 0.993 57 K CA 0.178 56.637 56.287 0.286 0.000 0.964 57 K CB 0.901 33.517 32.500 0.193 0.000 0.925 57 K HN 0.688 nan 8.250 nan 0.000 0.487 58 G N 1.061 109.976 108.800 0.192 0.000 3.134 58 G HA2 0.033 3.993 3.960 0.000 0.000 0.158 58 G HA3 0.033 3.993 3.960 0.000 0.000 0.158 58 G C -0.154 174.806 174.900 0.100 0.000 1.334 58 G CA -0.240 44.998 45.100 0.230 0.000 1.001 58 G HN 0.536 nan 8.290 nan 0.000 0.600 59 D N -0.263 120.165 120.400 0.047 0.000 2.363 59 D HA 0.194 4.834 4.640 0.000 0.000 0.214 59 D C 0.670 176.972 176.300 0.004 0.000 1.093 59 D CA 0.305 54.323 54.000 0.031 0.000 0.837 59 D CB 0.989 41.808 40.800 0.032 0.000 0.948 59 D HN 0.232 nan 8.370 nan 0.000 0.507 60 I N -0.002 120.548 120.570 -0.033 0.000 3.064 60 I HA 0.109 4.279 4.170 0.000 0.000 0.323 60 I C -1.958 174.116 176.117 -0.070 0.000 1.501 60 I CA -1.098 60.181 61.300 -0.035 0.000 0.890 60 I CB 1.677 39.645 38.000 -0.053 0.000 1.602 60 I HN -0.293 nan 8.210 nan 0.000 0.586 61 P HA -0.130 nan 4.420 nan 0.000 0.216 61 P C -0.004 177.323 177.300 0.045 0.000 1.150 61 P CA 1.319 64.299 63.100 -0.199 0.000 0.843 61 P CB -0.098 31.585 31.700 -0.028 0.000 0.787 62 D N 0.110 120.560 120.400 0.082 0.000 2.648 62 D HA 0.256 4.896 4.640 0.000 0.000 0.229 62 D C 1.365 177.741 176.300 0.125 0.000 1.119 62 D CA 1.899 55.958 54.000 0.097 0.000 0.850 62 D CB -0.439 40.400 40.800 0.065 0.000 1.169 62 D HN 0.247 nan 8.370 nan 0.000 0.489 66 K N 1.526 122.093 120.400 0.278 0.000 2.652 66 K HA 0.797 5.117 4.320 0.000 0.000 0.249 66 K C -1.198 175.354 176.600 -0.080 0.000 0.986 66 K CA -0.594 55.714 56.287 0.035 0.000 0.867 66 K CB 2.063 34.562 32.500 -0.001 0.000 1.201 66 K HN 0.708 nan 8.250 nan 0.000 0.450 67 A N 1.471 124.093 122.820 -0.331 0.000 2.264 67 A HA 0.739 5.059 4.320 0.000 0.000 0.304 67 A C -0.462 177.141 177.584 0.033 0.000 1.100 67 A CA -0.419 51.551 52.037 -0.112 0.000 0.839 67 A CB 1.363 20.383 19.000 0.034 0.000 1.121 67 A HN 0.519 nan 8.150 nan 0.000 0.496 68 S N 0.252 116.092 115.700 0.233 0.000 2.562 68 S HA 0.548 5.018 4.470 0.000 0.000 0.274 68 S C -1.190 173.657 174.600 0.411 0.000 1.160 68 S CA -0.711 57.623 58.200 0.223 0.000 0.933 68 S CB 1.063 64.319 63.200 0.094 0.000 1.100 68 S HN 0.858 nan 8.310 nan 0.000 0.468 69 R N 4.660 125.296 120.500 0.227 0.000 2.435 69 R HA 0.464 4.804 4.340 0.000 0.000 0.308 69 R C -2.296 174.032 176.300 0.047 0.000 0.975 69 R CA -2.049 54.133 56.100 0.136 0.000 0.867 69 R CB 1.511 31.694 30.300 -0.196 0.000 1.171 69 R HN 0.513 nan 8.270 nan 0.000 0.470 70 P HA 0.074 nan 4.420 nan 0.000 0.245 70 P C -0.883 176.425 177.300 0.013 0.000 1.203 70 P CA 0.301 63.421 63.100 0.033 0.000 0.792 70 P CB 0.556 32.282 31.700 0.044 0.000 0.997 71 S N -1.941 113.764 115.700 0.007 0.000 2.532 71 S HA 0.072 4.542 4.470 0.000 0.000 0.184 71 S C 0.100 174.694 174.600 -0.009 0.000 0.639 71 S CA -0.857 57.340 58.200 -0.005 0.000 0.834 71 S CB -0.782 62.419 63.200 0.003 0.000 1.421 71 S HN 0.049 nan 8.310 nan 0.000 0.444 72 Q N 2.118 121.898 119.800 -0.033 0.000 2.163 72 Q HA -0.388 3.952 4.340 0.000 0.000 0.450 72 Q C 1.468 177.464 176.000 -0.005 0.000 0.743 72 Q CA 2.235 58.017 55.803 -0.035 0.000 0.858 72 Q CB -1.118 27.605 28.738 -0.025 0.000 3.440 72 Q HN 0.953 nan 8.270 nan 0.000 0.898 73 E N -0.081 120.120 120.200 0.002 0.000 2.999 73 E HA -0.356 3.994 4.350 0.000 0.000 0.206 73 E C 0.704 177.335 176.600 0.051 0.000 0.958 73 E CA 2.229 58.641 56.400 0.020 0.000 1.768 73 E CB -1.205 28.505 29.700 0.015 0.000 1.687 73 E HN 0.703 nan 8.360 nan 0.000 0.406 74 N N 0.558 119.300 118.700 0.070 0.000 2.487 74 N HA 0.322 5.062 4.740 0.000 0.000 0.292 74 N C -1.454 174.190 175.510 0.223 0.000 1.108 74 N CA -0.337 52.788 53.050 0.125 0.000 0.956 74 N CB 1.114 39.665 38.487 0.106 0.000 1.176 74 N HN 0.062 nan 8.380 nan 0.000 0.484 75 F N 2.030 122.017 119.950 0.062 0.000 3.051 75 F HA 0.339 4.866 4.527 0.000 0.000 0.363 75 F C -1.308 174.673 175.800 0.302 0.000 1.257 75 F CA -0.754 57.308 58.000 0.105 0.000 1.126 75 F CB 0.648 39.654 39.000 0.009 0.000 1.476 75 F HN 0.195 nan 8.300 nan 0.000 0.576 76 S N 5.181 121.036 115.700 0.258 0.000 2.565 76 S HA 0.742 5.212 4.470 0.000 0.000 0.290 76 S C -1.209 173.325 174.600 -0.109 0.000 1.150 76 S CA -0.560 57.712 58.200 0.121 0.000 1.058 76 S CB 1.919 65.166 63.200 0.078 0.000 1.032 76 S HN 0.599 nan 8.310 nan 0.000 0.510 77 L N 4.049 125.071 121.223 -0.335 0.000 2.307 77 L HA 0.630 4.970 4.340 0.000 0.000 0.284 77 L C -1.203 175.483 176.870 -0.307 0.000 1.023 77 L CA -0.204 54.329 54.840 -0.512 0.000 0.810 77 L CB 0.650 42.001 42.059 -1.179 0.000 1.231 77 L HN 0.558 nan 8.230 nan 0.000 0.423 78 I N 6.064 126.537 120.570 -0.161 0.000 2.474 78 I HA 0.319 4.489 4.170 0.000 0.000 0.294 78 I C -0.770 175.275 176.117 -0.120 0.000 1.005 78 I CA -0.634 60.589 61.300 -0.129 0.000 1.113 78 I CB 1.908 39.858 38.000 -0.083 0.000 1.289 78 I HN 0.520 nan 8.210 nan 0.000 0.436 79 L N 5.405 126.529 121.223 -0.165 0.000 2.732 79 L HA 0.223 4.563 4.340 0.000 0.000 0.246 79 L C 0.218 176.994 176.870 -0.157 0.000 1.407 79 L CA -0.373 54.340 54.840 -0.212 0.000 0.861 79 L CB 0.376 42.263 42.059 -0.287 0.000 1.161 79 L HN 0.596 nan 8.230 nan 0.000 0.510 80 E N 1.889 122.020 120.200 -0.115 0.000 2.415 80 E HA 0.280 4.630 4.350 0.000 0.000 0.260 80 E C -0.195 176.349 176.600 -0.093 0.000 1.016 80 E CA -0.534 55.814 56.400 -0.087 0.000 0.924 80 E CB 0.480 30.142 29.700 -0.063 0.000 0.961 80 E HN 0.380 nan 8.360 nan 0.000 0.459 81 L N 0.899 122.072 121.223 -0.084 0.000 3.315 81 L HA -0.239 4.101 4.340 0.000 0.000 0.667 81 L C 0.494 177.302 176.870 -0.104 0.000 1.285 81 L CA 0.160 54.953 54.840 -0.078 0.000 1.127 81 L CB -2.223 39.797 42.059 -0.065 0.000 1.759 81 L HN 0.830 nan 8.230 nan 0.000 0.886 82 A N 0.199 122.954 122.820 -0.109 0.000 2.227 82 A HA 0.782 5.102 4.320 0.000 0.000 0.279 82 A C 0.698 178.225 177.584 -0.095 0.000 1.367 82 A CA 1.142 53.102 52.037 -0.129 0.000 0.824 82 A CB 0.371 19.305 19.000 -0.110 0.000 1.214 82 A HN 0.523 nan 8.150 nan 0.000 0.514 83 T N -1.015 113.495 114.554 -0.074 0.000 3.401 83 T HA 0.345 4.695 4.350 0.000 0.000 0.405 83 T C -2.512 172.180 174.700 -0.013 0.000 1.688 83 T CA -0.227 61.847 62.100 -0.043 0.000 1.143 83 T CB 1.449 70.288 68.868 -0.049 0.000 1.526 83 T HN 0.283 nan 8.240 nan 0.000 0.472 84 P HA -0.225 nan 4.420 nan 0.000 0.219 84 P C 1.696 179.017 177.300 0.035 0.000 1.151 84 P CA 1.904 65.016 63.100 0.019 0.000 0.850 84 P CB 0.027 31.735 31.700 0.015 0.000 0.784 85 S N -0.700 115.016 115.700 0.027 0.000 2.440 85 S HA -0.230 4.240 4.470 0.000 0.000 0.240 85 S C 1.382 176.027 174.600 0.074 0.000 1.014 85 S CA 1.021 59.246 58.200 0.040 0.000 0.980 85 S CB -1.156 62.059 63.200 0.025 0.000 0.775 85 S HN 0.373 nan 8.310 nan 0.000 0.499 86 Q N 0.624 120.477 119.800 0.087 0.000 2.211 86 Q HA 0.210 4.550 4.340 0.000 0.000 0.231 86 Q C -0.295 175.855 176.000 0.251 0.000 0.865 86 Q CA -0.034 55.893 55.803 0.208 0.000 0.997 86 Q CB -0.107 28.712 28.738 0.135 0.000 1.101 86 Q HN 0.347 nan 8.270 nan 0.000 0.468 87 T N 0.947 115.588 114.554 0.144 0.000 3.418 87 T HA 0.061 4.411 4.350 0.000 0.000 0.239 87 T C 0.723 175.482 174.700 0.097 0.000 0.905 87 T CA -0.025 62.151 62.100 0.127 0.000 0.929 87 T CB -0.107 68.805 68.868 0.073 0.000 1.121 87 T HN 0.400 nan 8.240 nan 0.000 0.608 88 S N 0.217 115.955 115.700 0.064 0.000 2.397 88 S HA 0.513 4.983 4.470 0.000 0.000 0.261 88 S C 0.056 174.596 174.600 -0.100 0.000 1.187 88 S CA -0.549 57.584 58.200 -0.113 0.000 1.023 88 S CB 0.694 63.683 63.200 -0.351 0.000 1.103 88 S HN 0.059 nan 8.310 nan 0.000 0.474 89 V N 1.989 121.786 119.914 -0.196 0.000 2.380 89 V HA 0.353 4.473 4.120 0.000 0.000 0.272 89 V C -1.589 174.445 176.094 -0.100 0.000 1.011 89 V CA -0.654 61.606 62.300 -0.066 0.000 0.826 89 V CB 0.020 31.838 31.823 -0.007 0.000 1.040 89 V HN 0.723 nan 8.190 nan 0.000 0.441 90 Y N 4.021 124.362 120.300 0.069 0.000 2.442 90 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 90 Y C 0.020 176.125 175.900 0.342 0.000 1.129 90 Y CA -0.052 58.181 58.100 0.222 0.000 1.365 90 Y CB 0.273 38.755 38.460 0.037 0.000 1.233 90 Y HN 0.464 nan 8.280 nan 0.000 0.529 91 F N 2.522 122.864 119.950 0.653 0.000 2.482 91 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 91 F C -0.004 176.087 175.800 0.485 0.000 1.115 91 F CA -0.837 57.504 58.000 0.568 0.000 0.955 91 F CB 1.167 40.468 39.000 0.502 0.000 1.136 91 F HN 0.561 nan 8.300 nan 0.000 0.452 92 c N 3.767 122.463 118.600 0.160 0.000 2.365 92 c HA 0.977 5.547 4.570 0.000 0.000 0.349 92 c C -0.439 173.575 174.090 -0.126 0.000 1.191 92 c CA -0.141 55.898 56.329 -0.484 0.000 2.114 92 c CB 0.156 41.946 42.510 -1.200 0.000 2.367 92 c HN 0.993 nan 8.230 nan 0.000 0.530 93 A N 2.876 125.566 122.820 -0.216 0.000 2.572 93 A HA 0.839 5.159 4.320 0.000 0.000 0.295 93 A C -0.752 176.817 177.584 -0.026 0.000 1.072 93 A CA -0.027 51.830 52.037 -0.302 0.000 0.691 93 A CB 1.544 19.966 19.000 -0.963 0.000 1.291 93 A HN 1.807 nan 8.150 nan 0.000 0.404 94 S N -0.034 115.678 115.700 0.020 0.000 2.570 94 S HA 0.923 5.393 4.470 0.000 0.000 0.286 94 S C -0.275 174.344 174.600 0.032 0.000 1.099 94 S CA 0.201 58.460 58.200 0.098 0.000 0.913 94 S CB 1.812 65.114 63.200 0.171 0.000 1.085 94 S HN 2.419 nan 8.310 nan 0.000 0.480 95 G N -0.458 108.315 108.800 -0.046 0.000 2.646 95 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 95 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 95 G C -0.061 174.796 174.900 -0.072 0.000 1.445 95 G CA -0.171 44.780 45.100 -0.249 0.000 0.814 95 G HN 1.554 nan 8.290 nan 0.000 0.495 96 G N -1.234 107.582 108.800 0.026 0.000 3.934 96 G HA2 0.264 4.224 3.960 0.000 0.000 0.212 96 G HA3 0.264 4.224 3.960 0.000 0.000 0.212 96 G C 0.111 175.119 174.900 0.180 0.000 1.126 96 G CA -0.038 45.206 45.100 0.241 0.000 0.877 96 G HN 0.530 nan 8.290 nan 0.000 0.556 97 Q N 0.308 120.188 119.800 0.132 0.000 2.266 97 Q HA 0.541 4.881 4.340 0.000 0.000 0.261 97 Q C -0.186 175.848 176.000 0.056 0.000 0.985 97 Q CA -0.910 54.955 55.803 0.103 0.000 0.873 97 Q CB 2.447 31.258 28.738 0.121 0.000 1.306 97 Q HN 0.133 nan 8.270 nan 0.000 0.447 98 G N 2.069 110.899 108.800 0.050 0.000 2.396 98 G HA2 0.372 4.332 3.960 0.000 0.000 0.292 98 G HA3 0.372 4.332 3.960 0.000 0.000 0.292 98 G C -0.139 174.769 174.900 0.014 0.000 1.106 98 G CA 0.188 45.308 45.100 0.034 0.000 1.055 98 G HN 0.443 nan 8.290 nan 0.000 0.424 105 E N 1.640 121.716 120.200 -0.207 0.000 2.603 105 E HA 0.003 4.353 4.350 0.000 0.000 0.242 105 E C -0.385 175.847 176.600 -0.612 0.000 1.083 105 E CA 0.777 56.941 56.400 -0.393 0.000 0.950 105 E CB 0.222 29.712 29.700 -0.351 0.000 0.952 105 E HN 0.555 nan 8.360 nan 0.000 0.498 106 Q N 3.043 122.491 119.800 -0.586 0.000 2.307 106 Q HA 0.309 4.649 4.340 0.000 0.000 0.262 106 Q C -0.853 174.784 176.000 -0.604 0.000 0.961 106 Q CA -0.569 54.916 55.803 -0.530 0.000 0.882 106 Q CB 1.115 29.626 28.738 -0.379 0.000 1.264 106 Q HN 0.336 nan 8.270 nan 0.000 0.446 107 F N 2.113 121.971 119.950 -0.152 0.000 2.415 107 F HA 0.416 4.943 4.527 -0.000 0.000 0.348 107 F C -0.111 175.630 175.800 -0.098 0.000 1.119 107 F CA -0.587 57.388 58.000 -0.041 0.000 1.069 107 F CB 0.762 39.758 39.000 -0.007 0.000 1.124 107 F HN 0.431 nan 8.300 nan 0.000 0.472 108 F N 0.887 120.945 119.950 0.180 0.000 2.403 108 F HA 0.652 5.179 4.527 0.000 0.000 0.326 108 F C 0.978 176.898 175.800 0.200 0.000 1.081 108 F CA -0.449 57.647 58.000 0.161 0.000 1.041 108 F CB 1.154 40.190 39.000 0.061 0.000 1.234 108 F HN 0.509 nan 8.300 nan 0.000 0.503 109 G N 0.806 109.878 108.800 0.453 0.000 2.522 109 G HA2 0.393 4.353 3.960 0.000 0.000 0.304 109 G HA3 0.393 4.353 3.960 0.000 0.000 0.304 109 G C -2.237 172.894 174.900 0.385 0.000 1.210 109 G CA -1.298 43.986 45.100 0.306 0.000 0.960 109 G HN 0.411 nan 8.290 nan 0.000 0.497 110 P HA 0.150 nan 4.420 nan 0.000 0.226 110 P C 0.863 178.179 177.300 0.027 0.000 1.153 110 P CA 1.386 64.593 63.100 0.178 0.000 0.777 110 P CB 0.126 31.887 31.700 0.103 0.000 0.794 111 G N -1.881 106.810 108.800 -0.181 0.000 2.629 111 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 111 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 111 G C -0.989 173.755 174.900 -0.260 0.000 1.232 111 G CA -0.767 43.875 45.100 -0.765 0.000 0.803 111 G HN 0.037 nan 8.290 nan 0.000 0.638 112 T N 0.478 114.922 114.554 -0.184 0.000 3.143 112 T HA 0.531 4.881 4.350 0.000 0.000 0.312 112 T C 0.072 174.800 174.700 0.047 0.000 0.986 112 T CA -0.686 61.419 62.100 0.009 0.000 1.024 112 T CB 1.591 70.535 68.868 0.128 0.000 1.030 112 T HN 0.802 nan 8.240 nan 0.000 0.448 113 R N 3.262 123.781 120.500 0.032 0.000 2.202 113 R HA 0.560 4.900 4.340 0.000 0.000 0.334 113 R C -0.934 175.422 176.300 0.093 0.000 1.036 113 R CA -0.709 55.427 56.100 0.061 0.000 0.878 113 R CB 0.216 30.535 30.300 0.030 0.000 1.067 113 R HN 0.384 nan 8.270 nan 0.000 0.457 114 L N 4.089 125.413 121.223 0.167 0.000 2.296 114 L HA 0.499 4.839 4.340 0.000 0.000 0.286 114 L C -0.962 175.978 176.870 0.117 0.000 1.023 114 L CA 0.234 55.157 54.840 0.139 0.000 0.812 114 L CB 2.044 44.211 42.059 0.180 0.000 1.223 114 L HN 0.666 nan 8.230 nan 0.000 0.421 115 T N 2.448 117.040 114.554 0.063 0.000 2.924 115 T HA 0.506 4.856 4.350 0.000 0.000 0.291 115 T C -0.046 174.673 174.700 0.031 0.000 1.045 115 T CA -0.020 62.109 62.100 0.049 0.000 1.015 115 T CB 1.476 70.365 68.868 0.034 0.000 1.103 115 T HN 0.896 nan 8.240 nan 0.000 0.496 116 S N 0.000 115.700 115.700 0.001 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.202 58.200 0.003 0.000 1.107 116 S CB 0.000 63.201 63.200 0.001 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517