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 1swq_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.187 3.960 -2.955 0.000 0.244 16 G C 0.000 174.765 174.900 -0.225 0.000 0.946 16 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 17 I N 2.078 122.387 120.570 -0.436 0.000 2.406 17 I HA 0.080 2.478 4.170 -2.955 0.000 0.249 17 I C 1.116 177.226 176.117 -0.012 0.000 1.122 17 I CA 0.893 62.004 61.300 -0.315 0.000 1.431 17 I CB -0.298 37.342 38.000 -0.599 0.000 1.087 17 I HN 0.085 nan 8.210 nan 0.000 0.424 18 T N 1.904 116.380 114.554 -0.129 0.000 2.908 18 T HA 0.380 2.957 4.350 -2.955 0.000 0.301 18 T C 0.305 174.955 174.700 -0.084 0.000 1.019 18 T CA 0.917 62.958 62.100 -0.099 0.000 1.152 18 T CB 0.464 69.265 68.868 -0.112 0.000 0.966 18 T HN 0.690 nan 8.240 nan 0.000 0.540 19 G N 2.594 111.327 108.800 -0.113 0.000 2.340 19 G HA2 0.212 2.399 3.960 -2.955 0.000 0.282 19 G HA3 0.212 2.399 3.960 -2.955 0.000 0.282 19 G C -0.829 173.877 174.900 -0.324 0.000 1.312 19 G CA -0.949 44.013 45.100 -0.230 0.000 0.942 19 G HN 0.689 nan 8.290 nan 0.000 0.495 20 T N 0.501 114.769 114.554 -0.476 0.000 2.837 20 T HA 0.624 3.201 4.350 -2.955 0.000 0.285 20 T C -1.130 173.046 174.700 -0.873 0.000 0.984 20 T CA 0.322 62.085 62.100 -0.561 0.000 1.049 20 T CB 0.861 69.486 68.868 -0.406 0.000 0.947 20 T HN 0.469 nan 8.240 nan 0.000 0.472 21 W N 1.795 122.522 121.300 -0.954 0.000 3.032 21 W HA 0.605 3.491 4.660 -2.957 0.000 0.335 21 W C -1.362 174.768 176.519 -0.649 0.000 1.154 21 W CA -0.897 55.985 57.345 -0.771 0.000 1.204 21 W CB 1.321 30.104 29.460 -1.129 0.000 1.416 21 W HN 0.559 nan 8.180 nan 0.000 0.521 22 Y N 2.603 123.118 120.300 0.358 0.000 2.462 22 Y HA 0.334 3.111 4.550 -2.955 0.000 0.346 22 Y C 0.549 176.645 175.900 0.327 0.000 0.976 22 Y CA -1.187 57.088 58.100 0.292 0.000 1.044 22 Y CB 1.327 39.858 38.460 0.118 0.000 1.230 22 Y HN 0.440 nan 8.280 nan 0.000 0.455 23 N N 0.698 119.573 118.700 0.292 0.000 2.681 23 N HA 0.118 3.085 4.740 -2.955 0.000 0.311 23 N C 0.362 175.924 175.510 0.086 0.000 1.303 23 N CA -0.622 52.416 53.050 -0.020 0.000 0.926 23 N CB 0.336 38.651 38.487 -0.287 0.000 1.136 23 N HN 0.635 nan 8.380 nan 0.000 0.592 24 Q N -0.692 119.136 119.800 0.046 0.000 2.319 24 Q HA 0.197 2.764 4.340 -2.955 0.000 0.202 24 Q C 0.433 176.472 176.000 0.064 0.000 0.896 24 Q CA 0.524 56.365 55.803 0.063 0.000 0.942 24 Q CB -0.092 28.679 28.738 0.055 0.000 1.083 24 Q HN 0.630 nan 8.270 nan 0.000 0.510 25 L N 0.499 121.767 121.223 0.075 0.000 3.062 25 L HA 0.482 3.049 4.340 -2.955 0.000 0.255 25 L C 0.490 177.415 176.870 0.092 0.000 1.274 25 L CA -0.021 54.864 54.840 0.076 0.000 1.047 25 L CB 0.150 42.255 42.059 0.077 0.000 1.402 25 L HN 0.267 nan 8.230 nan 0.000 0.550 26 G N 0.084 108.946 108.800 0.104 0.000 2.225 26 G HA2 -0.241 1.946 3.960 -2.955 0.000 0.264 26 G HA3 -0.241 1.946 3.960 -2.955 0.000 0.264 26 G C 0.024 175.004 174.900 0.133 0.000 1.060 26 G CA 0.286 45.453 45.100 0.113 0.000 0.833 26 G HN 0.357 nan 8.290 nan 0.000 0.498 27 S N -0.788 115.005 115.700 0.154 0.000 2.578 27 S HA 0.858 3.555 4.470 -2.955 0.000 0.301 27 S C 0.098 174.725 174.600 0.046 0.000 1.091 27 S CA -0.220 58.031 58.200 0.084 0.000 1.032 27 S CB 2.029 65.303 63.200 0.123 0.000 1.064 27 S HN 0.446 nan 8.310 nan 0.000 0.508 28 T N 3.019 117.486 114.554 -0.144 0.000 2.848 28 T HA 0.577 3.154 4.350 -2.955 0.000 0.285 28 T C -1.224 173.314 174.700 -0.270 0.000 0.995 28 T CA -0.463 61.524 62.100 -0.188 0.000 0.970 28 T CB 0.522 69.319 68.868 -0.119 0.000 0.976 28 T HN 0.470 nan 8.240 nan 0.000 0.441 29 F N 3.163 122.876 119.950 -0.394 0.000 2.518 29 F HA 0.850 3.609 4.527 -2.947 0.000 0.323 29 F C -1.755 173.866 175.800 -0.298 0.000 1.129 29 F CA -1.711 56.062 58.000 -0.379 0.000 0.920 29 F CB 0.511 39.227 39.000 -0.473 0.000 1.160 29 F HN 0.291 nan 8.300 nan 0.000 0.440 30 I N 6.069 126.593 120.570 -0.077 0.000 2.378 30 I HA 0.664 3.061 4.170 -2.955 0.000 0.291 30 I C -0.703 175.375 176.117 -0.064 0.000 0.992 30 I CA -1.007 60.212 61.300 -0.134 0.000 1.154 30 I CB 1.576 39.507 38.000 -0.116 0.000 1.315 30 I HN 0.664 nan 8.210 nan 0.000 0.448 31 V N 4.899 124.754 119.914 -0.098 0.000 2.888 31 V HA 0.602 2.949 4.120 -2.955 0.000 0.309 31 V C -0.708 175.318 176.094 -0.113 0.000 1.114 31 V CA -0.089 62.152 62.300 -0.099 0.000 0.940 31 V CB 2.677 34.446 31.823 -0.089 0.000 1.021 31 V HN 0.801 nan 8.190 nan 0.000 0.426 32 T N 5.865 120.354 114.554 -0.109 0.000 2.772 32 T HA 0.653 3.231 4.350 -2.955 0.000 0.288 32 T C -0.091 174.536 174.700 -0.122 0.000 0.994 32 T CA 0.115 62.155 62.100 -0.100 0.000 0.951 32 T CB 1.282 70.112 68.868 -0.065 0.000 0.933 32 T HN 1.079 nan 8.240 nan 0.000 0.447 33 A N 3.284 125.998 122.820 -0.177 0.000 2.316 33 A HA 0.675 3.222 4.320 -2.955 0.000 0.311 33 A C 0.909 178.480 177.584 -0.022 0.000 1.339 33 A CA -0.645 51.237 52.037 -0.259 0.000 0.960 33 A CB -0.123 18.485 19.000 -0.653 0.000 1.152 33 A HN 0.909 nan 8.150 nan 0.000 0.547 34 G N 0.644 109.515 108.800 0.119 0.000 2.539 34 G HA2 0.455 2.642 3.960 -2.955 0.000 0.258 34 G HA3 0.455 2.642 3.960 -2.955 0.000 0.258 34 G C 1.080 176.086 174.900 0.177 0.000 1.202 34 G CA 0.091 45.263 45.100 0.120 0.000 0.851 34 G HN 1.214 nan 8.290 nan 0.000 0.556 35 A N 0.842 123.719 122.820 0.095 0.000 2.019 35 A HA -0.073 2.474 4.320 -2.955 0.000 0.219 35 A C 1.848 179.450 177.584 0.031 0.000 1.164 35 A CA 2.019 54.099 52.037 0.073 0.000 0.644 35 A CB -0.251 18.772 19.000 0.038 0.000 0.805 35 A HN 0.647 nan 8.150 nan 0.000 0.449 36 D N -2.091 118.323 120.400 0.024 0.000 2.336 36 D HA 0.276 3.143 4.640 -2.955 0.000 0.229 36 D C 1.141 177.403 176.300 -0.063 0.000 1.061 36 D CA 0.850 54.841 54.000 -0.016 0.000 0.875 36 D CB -0.622 40.178 40.800 -0.000 0.000 0.904 36 D HN 0.759 nan 8.370 nan 0.000 0.525 37 G N -0.724 108.013 108.800 -0.105 0.000 2.175 37 G HA2 -0.133 2.054 3.960 -2.955 0.000 0.244 37 G HA3 -0.133 2.054 3.960 -2.955 0.000 0.244 37 G C 0.429 175.331 174.900 0.002 0.000 0.982 37 G CA 0.020 44.919 45.100 -0.335 0.000 0.641 37 G HN 0.806 nan 8.290 nan 0.000 0.527 38 A N -0.191 122.712 122.820 0.138 0.000 2.354 38 A HA 0.773 3.321 4.320 -2.955 0.000 0.269 38 A C -0.266 177.438 177.584 0.201 0.000 1.109 38 A CA -0.004 52.121 52.037 0.147 0.000 0.800 38 A CB 0.942 19.988 19.000 0.076 0.000 1.045 38 A HN 0.948 nan 8.150 nan 0.000 0.489 39 L N 2.287 123.583 121.223 0.122 0.000 2.325 39 L HA 0.650 3.218 4.340 -2.955 0.000 0.281 39 L C 0.371 177.225 176.870 -0.026 0.000 1.004 39 L CA 0.450 55.300 54.840 0.015 0.000 0.823 39 L CB 1.810 43.876 42.059 0.012 0.000 1.236 39 L HN 0.942 nan 8.230 nan 0.000 0.415 40 T N 0.360 114.877 114.554 -0.061 0.000 2.900 40 T HA 0.995 3.573 4.350 -2.955 0.000 0.303 40 T C -0.275 174.376 174.700 -0.083 0.000 1.142 40 T CA -0.168 61.898 62.100 -0.056 0.000 1.007 40 T CB 2.222 71.074 68.868 -0.027 0.000 1.156 40 T HN 0.922 nan 8.240 nan 0.000 0.490 41 G N 0.384 109.138 108.800 -0.076 0.000 2.360 41 G HA2 0.513 2.700 3.960 -2.955 0.000 0.276 41 G HA3 0.513 2.700 3.960 -2.955 0.000 0.276 41 G C -1.379 173.499 174.900 -0.037 0.000 1.256 41 G CA -0.458 44.603 45.100 -0.066 0.000 0.890 41 G HN 0.911 nan 8.290 nan 0.000 0.486 42 T N -0.083 114.463 114.554 -0.013 0.000 2.893 42 T HA 0.560 3.138 4.350 -2.955 0.000 0.293 42 T C -1.895 172.869 174.700 0.108 0.000 1.027 42 T CA -0.160 61.966 62.100 0.044 0.000 0.988 42 T CB 1.731 70.614 68.868 0.026 0.000 1.043 42 T HN 0.550 nan 8.240 nan 0.000 0.461 43 Y N 2.198 122.533 120.300 0.057 0.000 2.402 43 Y HA 0.460 3.257 4.550 -2.923 0.000 0.332 43 Y C -0.013 176.049 175.900 0.270 0.000 0.960 43 Y CA -0.850 57.334 58.100 0.140 0.000 1.228 43 Y CB 0.834 39.361 38.460 0.111 0.000 1.120 43 Y HN 0.549 nan 8.280 nan 0.000 0.491 44 E N 3.659 123.917 120.200 0.097 0.000 1.893 44 E HA 0.173 2.750 4.350 -2.955 0.000 0.269 44 E C -0.077 176.610 176.600 0.144 0.000 1.129 44 E CA -0.252 56.228 56.400 0.133 0.000 0.904 44 E CB 0.318 30.040 29.700 0.036 0.000 1.077 44 E HN 0.677 nan 8.360 nan 0.000 0.407 53 R N 0.367 120.763 120.500 -0.174 0.000 2.346 53 R HA 0.680 3.247 4.340 -2.955 0.000 0.311 53 R C -1.657 174.365 176.300 -0.463 0.000 0.983 53 R CA -0.282 55.745 56.100 -0.122 0.000 0.880 53 R CB 0.859 31.139 30.300 -0.034 0.000 1.100 53 R HN 0.593 nan 8.270 nan 0.000 0.453 54 Y N 0.375 120.778 120.300 0.172 0.000 2.512 54 Y HA 0.273 3.147 4.550 -2.792 0.000 0.348 54 Y C 0.137 176.049 175.900 0.019 0.000 0.990 54 Y CA -1.085 57.064 58.100 0.080 0.000 1.033 54 Y CB 1.574 40.050 38.460 0.027 0.000 1.259 54 Y HN 0.165 nan 8.280 nan 0.000 0.461 55 V N 4.575 124.557 119.914 0.113 0.000 2.637 55 V HA 0.179 2.527 4.120 -2.955 0.000 0.296 55 V C -0.131 175.965 176.094 0.004 0.000 1.046 55 V CA -0.228 62.096 62.300 0.039 0.000 1.066 55 V CB 0.387 32.217 31.823 0.012 0.000 0.968 55 V HN 0.581 nan 8.190 nan 0.000 0.483 56 L N 3.488 124.703 121.223 -0.014 0.000 2.333 56 L HA 1.023 3.590 4.340 -2.955 0.000 0.269 56 L C -0.341 176.512 176.870 -0.028 0.000 1.010 56 L CA -0.051 54.769 54.840 -0.033 0.000 0.818 56 L CB 2.302 44.290 42.059 -0.118 0.000 1.306 56 L HN 0.541 nan 8.230 nan 0.000 0.430 57 T N 0.473 115.041 114.554 0.023 0.000 2.932 57 T HA 0.851 3.428 4.350 -2.955 0.000 0.318 57 T C -0.599 174.163 174.700 0.104 0.000 1.265 57 T CA 0.108 62.227 62.100 0.032 0.000 1.036 57 T CB 1.369 70.250 68.868 0.021 0.000 1.209 57 T HN 1.361 nan 8.240 nan 0.000 0.484 58 G N 2.559 111.420 108.800 0.101 0.000 2.561 58 G HA2 0.690 2.877 3.960 -2.955 0.000 0.310 58 G HA3 0.690 2.877 3.960 -2.955 0.000 0.310 58 G C -2.100 172.885 174.900 0.141 0.000 1.292 58 G CA -0.783 44.412 45.100 0.158 0.000 0.811 58 G HN 0.700 nan 8.290 nan 0.000 0.482 59 R N -0.992 119.612 120.500 0.174 0.000 2.771 59 R HA 0.614 3.181 4.340 -2.955 0.000 0.274 59 R C -1.615 174.836 176.300 0.251 0.000 0.987 59 R CA -0.679 55.522 56.100 0.168 0.000 0.908 59 R CB 1.794 32.141 30.300 0.079 0.000 1.213 59 R HN 0.897 nan 8.270 nan 0.000 0.468 60 Y N -2.142 118.182 120.300 0.040 0.000 2.615 60 Y HA 0.431 3.208 4.550 -2.955 0.000 0.341 60 Y C -0.795 175.126 175.900 0.035 0.000 1.089 60 Y CA -1.673 56.454 58.100 0.044 0.000 1.049 60 Y CB 1.034 39.510 38.460 0.026 0.000 1.296 60 Y HN 0.453 nan 8.280 nan 0.000 0.470 61 D N 1.423 121.794 120.400 -0.047 0.000 2.346 61 D HA 0.112 2.979 4.640 -2.955 0.000 0.260 61 D C 0.672 176.824 176.300 -0.246 0.000 1.252 61 D CA 0.521 54.441 54.000 -0.133 0.000 0.895 61 D CB 0.876 41.684 40.800 0.015 0.000 1.097 61 D HN 0.691 nan 8.370 nan 0.000 0.489 62 S N 2.321 117.762 115.700 -0.432 0.000 2.631 62 S HA 0.279 2.976 4.470 -2.955 0.000 0.217 62 S C 0.707 175.261 174.600 -0.077 0.000 0.958 62 S CA -0.128 57.864 58.200 -0.347 0.000 0.920 62 S CB 0.214 63.183 63.200 -0.385 0.000 0.776 62 S HN 0.480 nan 8.310 nan 0.000 0.517 63 A N 2.262 125.057 122.820 -0.041 0.000 3.409 63 A HA 0.555 3.102 4.320 -2.955 0.000 0.282 63 A C -2.652 174.950 177.584 0.029 0.000 1.064 63 A CA -1.126 50.914 52.037 0.005 0.000 0.889 63 A CB 0.425 19.420 19.000 -0.009 0.000 1.251 63 A HN 0.394 nan 8.150 nan 0.000 0.538 64 P HA 0.436 nan 4.420 nan 0.000 0.274 64 P C 0.372 177.710 177.300 0.063 0.000 1.260 64 P CA -0.023 63.122 63.100 0.076 0.000 0.793 64 P CB 0.777 32.551 31.700 0.124 0.000 1.048 65 A N 0.661 123.516 122.820 0.060 0.000 2.425 65 A HA 0.381 2.928 4.320 -2.955 0.000 0.242 65 A C 0.851 178.470 177.584 0.058 0.000 1.077 65 A CA 0.175 52.243 52.037 0.050 0.000 0.781 65 A CB -0.603 18.424 19.000 0.044 0.000 1.020 65 A HN 0.608 nan 8.150 nan 0.000 0.494 66 T N -1.243 113.340 114.554 0.049 0.000 3.313 66 T HA 0.319 2.897 4.350 -2.955 0.000 0.263 66 T C -0.333 174.392 174.700 0.041 0.000 0.983 66 T CA 0.167 62.297 62.100 0.051 0.000 0.963 66 T CB -0.240 68.656 68.868 0.047 0.000 1.141 66 T HN 0.659 nan 8.240 nan 0.000 0.526 67 D N -0.097 120.326 120.400 0.039 0.000 2.462 67 D HA 0.310 3.178 4.640 -2.955 0.000 0.221 67 D C 1.549 177.867 176.300 0.030 0.000 1.173 67 D CA -0.052 53.967 54.000 0.031 0.000 0.831 67 D CB -0.245 40.572 40.800 0.027 0.000 1.001 67 D HN 0.508 nan 8.370 nan 0.000 0.499 68 G N -0.163 108.658 108.800 0.035 0.000 2.213 68 G HA2 -0.270 1.917 3.960 -2.955 0.000 0.236 68 G HA3 -0.270 1.917 3.960 -2.955 0.000 0.236 68 G C 0.484 175.403 174.900 0.031 0.000 0.991 68 G CA 0.127 45.245 45.100 0.030 0.000 0.629 68 G HN 0.409 nan 8.290 nan 0.000 0.517 69 S N 0.535 116.258 115.700 0.038 0.000 2.589 69 S HA 0.540 3.237 4.470 -2.955 0.000 0.265 69 S C 1.103 175.736 174.600 0.055 0.000 1.342 69 S CA 0.216 58.442 58.200 0.043 0.000 1.005 69 S CB 1.230 64.458 63.200 0.046 0.000 0.909 69 S HN 1.270 nan 8.310 nan 0.000 0.555 70 G N 0.183 109.018 108.800 0.059 0.000 2.535 70 G HA2 0.469 2.656 3.960 -2.955 0.000 0.303 70 G HA3 0.469 2.656 3.960 -2.955 0.000 0.303 70 G C -0.794 174.186 174.900 0.133 0.000 1.237 70 G CA -0.597 44.551 45.100 0.080 0.000 0.986 70 G HN 0.570 nan 8.290 nan 0.000 0.494 71 T N 1.016 115.696 114.554 0.210 0.000 2.738 71 T HA 0.530 3.108 4.350 -2.955 0.000 0.298 71 T C 0.645 175.478 174.700 0.221 0.000 0.962 71 T CA -0.016 62.231 62.100 0.244 0.000 0.972 71 T CB 0.847 69.933 68.868 0.363 0.000 0.928 71 T HN 0.792 nan 8.240 nan 0.000 0.474 72 A N 4.683 127.602 122.820 0.166 0.000 2.462 72 A HA 0.704 3.251 4.320 -2.955 0.000 0.243 72 A C 0.167 177.866 177.584 0.191 0.000 1.076 72 A CA -0.423 51.705 52.037 0.152 0.000 0.773 72 A CB -0.041 19.020 19.000 0.103 0.000 1.010 72 A HN 0.958 nan 8.150 nan 0.000 0.493 73 L N -0.755 120.585 121.223 0.196 0.000 2.720 73 L HA 0.998 3.565 4.340 -2.955 0.000 0.261 73 L C -0.364 176.632 176.870 0.211 0.000 1.046 73 L CA -0.533 54.450 54.840 0.238 0.000 0.886 73 L CB 1.648 43.877 42.059 0.284 0.000 1.493 73 L HN 1.089 nan 8.230 nan 0.000 0.407 74 G N -0.121 108.823 108.800 0.239 0.000 2.698 74 G HA2 0.684 2.872 3.960 -2.955 0.000 0.293 74 G HA3 0.684 2.872 3.960 -2.955 0.000 0.293 74 G C -2.441 172.648 174.900 0.315 0.000 1.437 74 G CA -0.282 44.928 45.100 0.184 0.000 0.852 74 G HN 1.248 nan 8.290 nan 0.000 0.499 75 W N -0.419 120.913 121.300 0.052 0.000 3.074 75 W HA 0.795 3.670 4.660 -2.975 0.000 0.332 75 W C -1.223 175.358 176.519 0.104 0.000 1.253 75 W CA -1.252 56.091 57.345 -0.003 0.000 1.180 75 W CB 1.058 30.413 29.460 -0.176 0.000 1.445 75 W HN 0.603 nan 8.180 nan 0.000 0.573 76 T N 1.944 116.646 114.554 0.247 0.000 2.861 76 T HA 0.599 3.176 4.350 -2.955 0.000 0.287 76 T C -1.487 173.264 174.700 0.085 0.000 1.003 76 T CA -0.623 61.539 62.100 0.104 0.000 0.977 76 T CB 1.759 70.637 68.868 0.017 0.000 0.996 76 T HN 0.440 nan 8.240 nan 0.000 0.448 77 V N 2.389 122.264 119.914 -0.066 0.000 2.407 77 V HA 0.726 3.073 4.120 -2.955 0.000 0.291 77 V C 0.053 175.719 176.094 -0.713 0.000 1.018 77 V CA -0.988 61.056 62.300 -0.426 0.000 0.842 77 V CB 1.433 32.788 31.823 -0.780 0.000 0.996 77 V HN 1.100 nan 8.190 nan 0.000 0.426 78 A N 4.130 126.650 122.820 -0.500 0.000 2.289 78 A HA 0.567 3.114 4.320 -2.955 0.000 0.298 78 A C -0.508 176.787 177.584 -0.482 0.000 1.208 78 A CA -0.421 51.364 52.037 -0.420 0.000 0.845 78 A CB 0.202 19.112 19.000 -0.150 0.000 1.125 78 A HN 0.933 nan 8.150 nan 0.000 0.517 79 W N 2.681 123.896 121.300 -0.142 0.000 1.694 79 W HA 0.350 4.862 4.660 -0.246 0.000 0.425 79 W C 0.744 177.249 176.519 -0.023 0.000 0.615 79 W CA -0.015 57.149 57.345 -0.301 0.000 2.237 79 W CB 0.100 29.337 29.460 -0.371 0.000 1.478 79 W HN 0.624 nan 8.180 nan 0.000 0.427 80 K N 2.462 123.016 120.400 0.257 0.000 2.427 80 K HA 0.309 2.856 4.320 -2.955 0.000 0.252 80 K C -0.384 176.382 176.600 0.277 0.000 0.931 80 K CA -0.556 55.884 56.287 0.255 0.000 0.793 80 K CB 1.089 33.655 32.500 0.110 0.000 1.211 80 K HN 0.170 nan 8.250 nan 0.000 0.426 81 N N 1.111 119.914 118.700 0.173 0.000 3.439 81 N HA 0.167 3.134 4.740 -2.955 0.000 0.343 81 N C -0.306 175.100 175.510 -0.173 0.000 1.597 81 N CA -0.770 52.255 53.050 -0.042 0.000 0.733 81 N CB 0.094 38.472 38.487 -0.183 0.000 1.973 81 N HN 0.607 nan 8.380 nan 0.000 0.646 82 N N -1.795 116.627 118.700 -0.463 0.000 2.461 82 N HA 0.063 3.030 4.740 -2.955 0.000 0.188 82 N C -0.196 174.881 175.510 -0.721 0.000 1.134 82 N CA 0.490 53.156 53.050 -0.639 0.000 0.878 82 N CB 0.006 37.981 38.487 -0.853 0.000 0.972 82 N HN 0.382 nan 8.380 nan 0.000 0.456 83 Y N 0.006 120.309 120.300 0.005 0.000 2.430 83 Y HA 0.314 3.085 4.550 -2.963 0.000 0.254 83 Y C 0.691 176.614 175.900 0.038 0.000 1.088 83 Y CA -0.431 57.677 58.100 0.014 0.000 1.267 83 Y CB 0.531 38.989 38.460 -0.004 0.000 1.204 83 Y HN -0.072 nan 8.280 nan 0.000 0.515 84 R N 0.033 120.626 120.500 0.154 0.000 2.741 84 R HA 0.447 3.014 4.340 -2.955 0.000 0.276 84 R C -2.155 174.224 176.300 0.132 0.000 1.028 84 R CA -0.823 55.364 56.100 0.144 0.000 0.865 84 R CB 1.347 31.759 30.300 0.186 0.000 1.268 84 R HN -0.030 nan 8.270 nan 0.000 0.475 85 N N -0.084 118.636 118.700 0.034 0.000 2.542 85 N HA 0.343 3.311 4.740 -2.955 0.000 0.288 85 N C -0.873 174.483 175.510 -0.256 0.000 1.115 85 N CA 0.108 53.108 53.050 -0.082 0.000 0.924 85 N CB 2.301 40.672 38.487 -0.193 0.000 1.526 85 N HN 0.733 nan 8.380 nan 0.000 0.515 86 A N 2.249 125.002 122.820 -0.113 0.000 2.251 86 A HA 0.121 2.668 4.320 -2.955 0.000 0.209 86 A C 0.035 177.580 177.584 -0.065 0.000 1.187 86 A CA 0.113 52.085 52.037 -0.109 0.000 0.823 86 A CB -0.644 18.311 19.000 -0.074 0.000 0.846 86 A HN 0.789 nan 8.150 nan 0.000 0.486 87 H N 0.578 119.702 119.070 0.090 0.000 2.506 87 H HA -0.158 2.630 4.556 -2.946 0.000 0.323 87 H C 0.156 175.528 175.328 0.074 0.000 1.076 87 H CA 1.016 57.106 56.048 0.070 0.000 1.108 87 H CB -2.098 27.690 29.762 0.044 0.000 1.569 87 H HN 0.793 nan 8.280 nan 0.000 0.399 88 S N -1.661 114.155 115.700 0.194 0.000 2.588 88 S HA 0.900 3.597 4.470 -2.955 0.000 0.269 88 S C -0.792 173.974 174.600 0.275 0.000 1.157 88 S CA -0.502 57.822 58.200 0.206 0.000 0.824 88 S CB 3.034 66.330 63.200 0.160 0.000 1.126 88 S HN 0.924 nan 8.310 nan 0.000 0.464 89 A N 0.821 123.752 122.820 0.184 0.000 2.459 89 A HA 0.793 3.340 4.320 -2.955 0.000 0.296 89 A C -0.572 177.017 177.584 0.008 0.000 1.039 89 A CA -0.634 51.401 52.037 -0.004 0.000 0.698 89 A CB 1.680 20.643 19.000 -0.061 0.000 1.261 89 A HN 0.789 nan 8.150 nan 0.000 0.405 90 T N 2.209 116.701 114.554 -0.102 0.000 2.824 90 T HA 0.699 3.276 4.350 -2.955 0.000 0.280 90 T C 0.082 174.520 174.700 -0.435 0.000 0.995 90 T CA 0.026 61.924 62.100 -0.336 0.000 1.009 90 T CB 1.211 69.692 68.868 -0.644 0.000 0.955 90 T HN 1.000 nan 8.240 nan 0.000 0.452 91 T N 0.603 114.907 114.554 -0.417 0.000 2.807 91 T HA 0.596 3.173 4.350 -2.955 0.000 0.279 91 T C -0.937 173.516 174.700 -0.412 0.000 0.993 91 T CA -0.882 61.042 62.100 -0.294 0.000 0.970 91 T CB 1.035 69.818 68.868 -0.141 0.000 0.950 91 T HN 0.528 nan 8.240 nan 0.000 0.441 92 W N 2.010 122.978 121.300 -0.553 0.000 2.478 92 W HA 0.570 3.414 4.660 -3.027 0.000 0.318 92 W C 0.107 176.348 176.519 -0.463 0.000 1.062 92 W CA -0.846 56.125 57.345 -0.622 0.000 1.210 92 W CB 2.163 30.737 29.460 -1.475 0.000 1.325 92 W HN 0.746 nan 8.180 nan 0.000 0.496 93 S N 2.294 117.978 115.700 -0.026 0.000 2.519 93 S HA 0.886 3.583 4.470 -2.955 0.000 0.309 93 S C -0.169 174.474 174.600 0.072 0.000 1.100 93 S CA 0.024 58.233 58.200 0.015 0.000 1.059 93 S CB 1.422 64.626 63.200 0.006 0.000 1.008 93 S HN 0.762 nan 8.310 nan 0.000 0.478 94 G N 2.795 111.659 108.800 0.107 0.000 2.450 94 G HA2 0.528 2.715 3.960 -2.955 0.000 0.273 94 G HA3 0.528 2.715 3.960 -2.955 0.000 0.273 94 G C -2.173 172.822 174.900 0.158 0.000 1.221 94 G CA -0.663 44.522 45.100 0.142 0.000 0.900 94 G HN 0.916 nan 8.290 nan 0.000 0.483 95 Q N -1.129 118.775 119.800 0.173 0.000 2.340 95 Q HA 0.583 3.150 4.340 -2.955 0.000 0.276 95 Q C -1.823 174.293 176.000 0.193 0.000 1.048 95 Q CA -1.038 54.871 55.803 0.176 0.000 0.832 95 Q CB 2.656 31.472 28.738 0.130 0.000 1.373 95 Q HN 0.764 nan 8.270 nan 0.000 0.409 96 Y N 1.685 122.031 120.300 0.076 0.000 2.299 96 Y HA 0.543 3.319 4.550 -2.957 0.000 0.326 96 Y C -1.303 174.651 175.900 0.090 0.000 1.164 96 Y CA -0.386 57.741 58.100 0.044 0.000 1.234 96 Y CB 1.294 39.758 38.460 0.006 0.000 1.219 96 Y HN 0.488 nan 8.280 nan 0.000 0.497 97 V N 6.994 126.517 119.914 -0.651 0.000 2.482 97 V HA 0.513 2.860 4.120 -2.955 0.000 0.295 97 V C 0.518 176.150 176.094 -0.771 0.000 1.026 97 V CA -0.434 61.538 62.300 -0.547 0.000 0.856 97 V CB 0.861 32.579 31.823 -0.176 0.000 1.001 97 V HN 1.109 nan 8.190 nan 0.000 0.424 98 G N 2.367 110.759 108.800 -0.680 0.000 2.508 98 G HA2 0.757 2.944 3.960 -2.955 0.000 0.278 98 G HA3 0.757 2.944 3.960 -2.955 0.000 0.278 98 G C 0.357 175.211 174.900 -0.075 0.000 1.389 98 G CA 0.248 45.179 45.100 -0.282 0.000 1.050 98 G HN 1.682 nan 8.290 nan 0.000 0.522 99 G N -2.513 106.298 108.800 0.019 0.000 2.409 99 G HA2 0.377 2.564 3.960 -2.955 0.000 0.421 99 G HA3 0.377 2.564 3.960 -2.955 0.000 0.421 99 G C 0.979 175.897 174.900 0.030 0.000 1.259 99 G CA 0.608 45.721 45.100 0.021 0.000 1.011 99 G HN 1.661 nan 8.290 nan 0.000 0.497 100 A N -0.659 122.175 122.820 0.023 0.000 1.877 100 A HA 0.173 2.720 4.320 -2.955 0.000 0.216 100 A C 1.311 178.910 177.584 0.025 0.000 1.186 100 A CA 2.206 54.256 52.037 0.021 0.000 0.620 100 A CB -0.341 18.669 19.000 0.016 0.000 0.822 100 A HN 0.687 nan 8.150 nan 0.000 0.443 101 E N 0.682 120.900 120.200 0.030 0.000 2.360 101 E HA 0.454 3.031 4.350 -2.955 0.000 0.253 101 E C -0.395 176.245 176.600 0.066 0.000 1.189 101 E CA -0.275 56.153 56.400 0.045 0.000 1.252 101 E CB 0.278 30.004 29.700 0.043 0.000 1.408 101 E HN 0.489 nan 8.360 nan 0.000 0.464 102 A N 2.921 125.793 122.820 0.086 0.000 2.477 102 A HA 0.306 2.854 4.320 -2.955 0.000 0.246 102 A C 0.203 177.966 177.584 0.299 0.000 1.078 102 A CA -0.021 52.103 52.037 0.145 0.000 0.770 102 A CB 0.419 19.555 19.000 0.227 0.000 1.011 102 A HN 0.298 nan 8.150 nan 0.000 0.494 103 R N 0.985 121.651 120.500 0.276 0.000 2.707 103 R HA 0.535 3.102 4.340 -2.955 0.000 0.272 103 R C -1.519 174.922 176.300 0.235 0.000 1.011 103 R CA -0.633 55.688 56.100 0.368 0.000 0.893 103 R CB 1.434 31.863 30.300 0.215 0.000 1.233 103 R HN 0.674 nan 8.270 nan 0.000 0.464 104 I N 2.336 123.044 120.570 0.230 0.000 2.354 104 I HA 0.289 2.686 4.170 -2.955 0.000 0.286 104 I C -0.317 176.004 176.117 0.341 0.000 1.007 104 I CA -0.654 60.749 61.300 0.172 0.000 1.167 104 I CB 1.353 39.336 38.000 -0.028 0.000 1.320 104 I HN 0.158 nan 8.210 nan 0.000 0.458 105 N N 5.282 124.136 118.700 0.257 0.000 2.426 105 N HA 0.411 3.378 4.740 -2.955 0.000 0.275 105 N C -0.319 175.358 175.510 0.278 0.000 1.019 105 N CA -0.195 53.010 53.050 0.257 0.000 0.941 105 N CB 2.069 40.656 38.487 0.166 0.000 1.123 105 N HN 0.615 nan 8.380 nan 0.000 0.486 106 T N -1.043 113.718 114.554 0.346 0.000 2.916 106 T HA 0.500 3.077 4.350 -2.955 0.000 0.292 106 T C -0.531 174.329 174.700 0.266 0.000 1.055 106 T CA -0.903 61.397 62.100 0.334 0.000 1.009 106 T CB 2.131 71.312 68.868 0.521 0.000 1.118 106 T HN 0.294 nan 8.240 nan 0.000 0.497 107 Q N 0.919 120.814 119.800 0.158 0.000 2.345 107 Q HA 0.565 3.132 4.340 -2.955 0.000 0.268 107 Q C -1.017 174.983 176.000 0.000 0.000 1.054 107 Q CA -1.004 54.807 55.803 0.014 0.000 0.835 107 Q CB 2.505 31.206 28.738 -0.061 0.000 1.339 107 Q HN 0.854 nan 8.270 nan 0.000 0.447 108 W N 1.473 122.677 121.300 -0.160 0.000 2.975 108 W HA 0.762 3.744 4.660 -2.797 0.000 0.342 108 W C -1.973 174.366 176.519 -0.300 0.000 1.168 108 W CA -1.080 56.028 57.345 -0.394 0.000 1.141 108 W CB 0.772 29.748 29.460 -0.807 0.000 1.445 108 W HN 0.426 nan 8.180 nan 0.000 0.560 109 L N 3.127 124.398 121.223 0.080 0.000 2.409 109 L HA 0.414 2.981 4.340 -2.955 0.000 0.272 109 L C -1.077 175.840 176.870 0.078 0.000 0.980 109 L CA -0.990 53.892 54.840 0.071 0.000 0.826 109 L CB 1.945 43.985 42.059 -0.032 0.000 1.268 109 L HN 0.244 nan 8.230 nan 0.000 0.407 110 L N 3.010 124.336 121.223 0.172 0.000 2.298 110 L HA 0.610 3.177 4.340 -2.955 0.000 0.284 110 L C -0.465 176.431 176.870 0.044 0.000 1.013 110 L CA 0.250 55.123 54.840 0.055 0.000 0.824 110 L CB 1.582 43.656 42.059 0.023 0.000 1.221 110 L HN 0.491 nan 8.230 nan 0.000 0.418 111 T N 3.419 117.988 114.554 0.024 0.000 2.779 111 T HA 0.578 3.156 4.350 -2.955 0.000 0.280 111 T C -0.150 174.574 174.700 0.040 0.000 0.987 111 T CA -0.417 61.697 62.100 0.023 0.000 0.966 111 T CB 1.101 69.975 68.868 0.010 0.000 0.933 111 T HN 0.653 nan 8.240 nan 0.000 0.442 112 S N 1.572 117.294 115.700 0.036 0.000 2.608 112 S HA 0.643 3.340 4.470 -2.955 0.000 0.291 112 S C 0.772 175.400 174.600 0.046 0.000 1.146 112 S CA -0.958 57.272 58.200 0.051 0.000 1.043 112 S CB 1.374 64.597 63.200 0.037 0.000 1.037 112 S HN 0.892 nan 8.310 nan 0.000 0.520 113 G N 1.900 110.739 108.800 0.065 0.000 2.354 113 G HA2 0.451 2.638 3.960 -2.955 0.000 0.266 113 G HA3 0.451 2.638 3.960 -2.955 0.000 0.266 113 G C 0.083 174.993 174.900 0.017 0.000 1.242 113 G CA -0.278 44.842 45.100 0.033 0.000 0.923 113 G HN 0.704 nan 8.290 nan 0.000 0.476 114 T N -0.628 113.929 114.554 0.004 0.000 2.916 114 T HA 0.720 3.297 4.350 -2.955 0.000 0.292 114 T C 0.568 175.262 174.700 -0.009 0.000 1.064 114 T CA -0.241 61.858 62.100 -0.001 0.000 1.011 114 T CB 1.574 70.444 68.868 0.002 0.000 1.152 114 T HN 0.732 nan 8.240 nan 0.000 0.510 115 T N 0.058 114.606 114.554 -0.010 0.000 2.813 115 T HA 0.291 2.869 4.350 -2.955 0.000 0.297 115 T C 0.822 175.517 174.700 -0.008 0.000 1.036 115 T CA -0.541 61.553 62.100 -0.011 0.000 1.044 115 T CB 0.371 69.233 68.868 -0.010 0.000 0.993 115 T HN 0.601 nan 8.240 nan 0.000 0.535 116 E N 0.278 120.473 120.200 -0.008 0.000 2.511 116 E HA 0.101 2.679 4.350 -2.955 0.000 0.196 116 E C 2.091 178.687 176.600 -0.006 0.000 1.066 116 E CA 0.662 57.058 56.400 -0.007 0.000 0.871 116 E CB -0.700 28.996 29.700 -0.007 0.000 0.863 116 E HN 0.787 nan 8.360 nan 0.000 0.520 117 A N 1.022 123.838 122.820 -0.006 0.000 1.968 117 A HA -0.112 2.436 4.320 -2.955 0.000 0.217 117 A C 1.421 179.003 177.584 -0.004 0.000 1.169 117 A CA 1.065 53.099 52.037 -0.005 0.000 0.638 117 A CB -0.072 18.925 19.000 -0.005 0.000 0.812 117 A HN 0.115 nan 8.150 nan 0.000 0.446 118 N N -0.494 118.204 118.700 -0.004 0.000 2.214 118 N HA 0.335 3.302 4.740 -2.955 0.000 0.214 118 N C 1.007 176.516 175.510 -0.003 0.000 1.132 118 N CA 0.627 53.675 53.050 -0.003 0.000 0.856 118 N CB 0.272 38.758 38.487 -0.001 0.000 1.020 118 N HN 0.362 nan 8.380 nan 0.000 0.509 119 A N 0.369 123.187 122.820 -0.004 0.000 2.172 119 A HA 0.135 2.682 4.320 -2.955 0.000 0.216 119 A C 2.076 179.657 177.584 -0.005 0.000 1.154 119 A CA 1.361 53.395 52.037 -0.004 0.000 0.701 119 A CB -0.366 18.631 19.000 -0.005 0.000 0.789 119 A HN 0.288 nan 8.150 nan 0.000 0.465 120 A N 0.315 123.132 122.820 -0.006 0.000 2.167 120 A HA 0.027 2.575 4.320 -2.955 0.000 0.214 120 A C 1.667 179.246 177.584 -0.007 0.000 1.151 120 A CA 1.191 53.223 52.037 -0.007 0.000 0.735 120 A CB -0.253 18.742 19.000 -0.008 0.000 0.802 120 A HN 0.601 nan 8.150 nan 0.000 0.467 121 K N 0.033 120.430 120.400 -0.005 0.000 2.699 121 K HA 0.183 2.730 4.320 -2.955 0.000 0.210 121 K C 0.617 177.217 176.600 -0.001 0.000 1.076 121 K CA 0.636 56.920 56.287 -0.004 0.000 1.109 121 K CB 0.108 32.606 32.500 -0.003 0.000 0.862 121 K HN 0.247 nan 8.250 nan 0.000 0.470 122 S N -0.532 115.167 115.700 -0.000 0.000 2.478 122 S HA 0.018 2.716 4.470 -2.955 0.000 0.222 122 S C 0.468 175.073 174.600 0.008 0.000 1.008 122 S CA 0.037 58.240 58.200 0.005 0.000 0.928 122 S CB -0.035 63.167 63.200 0.004 0.000 0.781 122 S HN 0.232 nan 8.310 nan 0.000 0.518 123 T N 2.558 117.115 114.554 0.004 0.000 2.809 123 T HA 0.621 3.199 4.350 -2.955 0.000 0.284 123 T C -0.688 174.019 174.700 0.012 0.000 0.992 123 T CA -0.565 61.541 62.100 0.009 0.000 0.957 123 T CB 1.478 70.343 68.868 -0.005 0.000 0.942 123 T HN 0.160 nan 8.240 nan 0.000 0.439 124 L N 2.817 124.070 121.223 0.050 0.000 2.360 124 L HA 0.794 3.361 4.340 -2.955 0.000 0.271 124 L C -0.070 176.802 176.870 0.004 0.000 1.057 124 L CA -0.979 53.895 54.840 0.056 0.000 0.803 124 L CB 1.576 43.726 42.059 0.152 0.000 1.207 124 L HN 0.337 nan 8.230 nan 0.000 0.445 125 V N 1.262 121.057 119.914 -0.199 0.000 2.769 125 V HA 0.994 3.341 4.120 -2.955 0.000 0.312 125 V C -0.127 175.398 176.094 -0.949 0.000 1.061 125 V CA 0.148 62.163 62.300 -0.476 0.000 0.931 125 V CB 1.748 33.396 31.823 -0.291 0.000 1.010 125 V HN 0.850 nan 8.190 nan 0.000 0.433 126 G N 3.758 111.583 108.800 -1.624 0.000 2.619 126 G HA2 0.688 2.875 3.960 -2.955 0.000 0.305 126 G HA3 0.688 2.875 3.960 -2.955 0.000 0.305 126 G C -1.634 172.479 174.900 -1.310 0.000 1.330 126 G CA -0.200 43.868 45.100 -1.720 0.000 0.789 126 G HN 1.448 nan 8.290 nan 0.000 0.487 127 H N -1.760 116.902 119.070 -0.680 0.000 2.961 127 H HA 0.838 3.627 4.556 -2.946 0.000 0.371 127 H C -1.929 173.551 175.328 0.253 0.000 1.190 127 H CA -0.960 54.980 56.048 -0.178 0.000 1.138 127 H CB 3.026 32.727 29.762 -0.101 0.000 1.816 127 H HN 0.377 nan 8.280 nan 0.000 0.551 128 D N 0.824 121.483 120.400 0.432 0.000 2.947 128 D HA 0.306 3.173 4.640 -2.955 0.000 0.224 128 D C -1.002 175.436 176.300 0.230 0.000 1.230 128 D CA -0.416 53.781 54.000 0.328 0.000 0.871 128 D CB 2.891 44.007 40.800 0.526 0.000 1.671 128 D HN 0.653 nan 8.370 nan 0.000 0.507 129 T N 2.147 116.736 114.554 0.058 0.000 2.792 129 T HA 0.529 3.106 4.350 -2.955 0.000 0.280 129 T C -0.481 174.211 174.700 -0.013 0.000 0.990 129 T CA -0.382 61.793 62.100 0.125 0.000 0.960 129 T CB 0.456 69.418 68.868 0.158 0.000 0.939 129 T HN 0.070 nan 8.240 nan 0.000 0.439 130 F N 1.639 121.806 119.950 0.361 0.000 2.469 130 F HA 0.618 3.359 4.527 -2.977 0.000 0.332 130 F C 0.939 177.061 175.800 0.537 0.000 1.103 130 F CA -0.616 57.648 58.000 0.440 0.000 0.979 130 F CB 2.070 41.343 39.000 0.454 0.000 1.137 130 F HN 0.403 nan 8.300 nan 0.000 0.463 131 T N 1.807 116.769 114.554 0.680 0.000 2.916 131 T HA 0.273 2.850 4.350 -2.955 0.000 0.292 131 T C 0.645 175.515 174.700 0.283 0.000 1.064 131 T CA -0.947 61.450 62.100 0.494 0.000 1.011 131 T CB 2.124 71.156 68.868 0.274 0.000 1.152 131 T HN 0.313 nan 8.240 nan 0.000 0.510 132 K N 0.630 120.982 120.400 -0.081 0.000 2.459 132 K HA 0.248 2.796 4.320 -2.955 0.000 0.193 132 K C 0.764 177.343 176.600 -0.034 0.000 1.030 132 K CA 0.060 56.148 56.287 -0.333 0.000 1.026 132 K CB -0.618 31.570 32.500 -0.519 0.000 0.809 132 K HN 0.509 nan 8.250 nan 0.000 0.504 133 V N 0.000 119.926 119.914 0.019 0.000 2.409 133 V HA 0.000 2.347 4.120 -2.955 0.000 0.244 133 V CA 0.000 62.255 62.300 -0.074 0.000 1.235 133 V CB 0.000 31.665 31.823 -0.263 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556