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 3lnx_1_F DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.262 177.300 -0.064 0.000 1.155 1 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 1 P CB 0.000 31.596 31.700 -0.174 0.000 0.726 2 K N 0.967 121.359 120.400 -0.014 0.000 2.098 2 K HA 0.557 4.877 4.320 -0.000 0.000 0.261 2 K C -2.439 174.177 176.600 0.026 0.000 0.987 2 K CA -1.825 54.461 56.287 -0.001 0.000 0.916 2 K CB 0.362 32.867 32.500 0.008 0.000 1.039 2 K HN 0.215 nan 8.250 nan 0.000 0.455 3 P HA -0.129 nan 4.420 nan 0.000 0.261 3 P C 0.450 177.791 177.300 0.068 0.000 1.173 3 P CA 1.244 64.377 63.100 0.055 0.000 0.760 3 P CB 0.409 32.132 31.700 0.039 0.000 0.783 4 G N 2.124 110.982 108.800 0.096 0.000 2.258 4 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.233 4 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.233 4 G C -0.002 174.956 174.900 0.096 0.000 1.006 4 G CA -0.253 44.901 45.100 0.090 0.000 0.620 4 G HN 0.505 nan 8.290 nan 0.000 0.511 5 D N 1.456 121.923 120.400 0.111 0.000 2.414 5 D HA 0.408 5.048 4.640 -0.000 0.000 0.242 5 D C 1.157 177.571 176.300 0.190 0.000 1.129 5 D CA -0.144 53.932 54.000 0.127 0.000 0.885 5 D CB 0.655 41.524 40.800 0.115 0.000 1.198 5 D HN 0.168 nan 8.370 nan 0.000 0.437 6 I N 2.827 123.481 120.570 0.139 0.000 2.575 6 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 6 I C 0.286 176.541 176.117 0.230 0.000 1.085 6 I CA -0.184 61.184 61.300 0.113 0.000 1.403 6 I CB -0.385 37.640 38.000 0.041 0.000 1.409 6 I HN 0.301 nan 8.210 nan 0.000 0.557 7 F N 3.467 123.425 119.950 0.014 0.000 2.662 7 F HA 0.751 5.279 4.527 0.001 0.000 0.312 7 F C -0.923 174.890 175.800 0.020 0.000 1.113 7 F CA -0.994 57.019 58.000 0.022 0.000 0.951 7 F CB 1.554 40.572 39.000 0.030 0.000 1.344 7 F HN 0.551 nan 8.300 nan 0.000 0.462 8 E N 1.088 121.362 120.200 0.123 0.000 2.343 8 E HA 0.780 5.130 4.350 -0.000 0.000 0.270 8 E C -1.994 174.712 176.600 0.176 0.000 0.895 8 E CA -1.214 55.210 56.400 0.041 0.000 0.767 8 E CB 2.921 32.697 29.700 0.127 0.000 1.248 8 E HN 0.560 nan 8.360 nan 0.000 0.440 9 V N 1.106 121.109 119.914 0.147 0.000 2.925 9 V HA 0.290 4.410 4.120 -0.000 0.000 0.311 9 V C -0.785 175.408 176.094 0.166 0.000 1.104 9 V CA -0.955 61.440 62.300 0.157 0.000 0.954 9 V CB 2.047 33.956 31.823 0.142 0.000 1.022 9 V HN 0.674 nan 8.190 nan 0.000 0.427 10 E N 3.294 123.551 120.200 0.095 0.000 2.073 10 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 10 E C -1.273 175.352 176.600 0.042 0.000 0.917 10 E CA -0.567 55.866 56.400 0.055 0.000 0.757 10 E CB 2.075 31.767 29.700 -0.013 0.000 1.111 10 E HN 0.444 nan 8.360 nan 0.000 0.410 11 L N 2.517 123.765 121.223 0.042 0.000 2.305 11 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 11 L C -0.608 176.272 176.870 0.017 0.000 1.013 11 L CA -0.582 54.274 54.840 0.028 0.000 0.819 11 L CB 1.464 43.538 42.059 0.025 0.000 1.227 11 L HN 0.439 nan 8.230 nan 0.000 0.417 12 A N 5.137 127.964 122.820 0.012 0.000 2.363 12 A HA 0.469 4.789 4.320 -0.000 0.000 0.270 12 A C 0.075 177.662 177.584 0.006 0.000 1.121 12 A CA -0.502 51.540 52.037 0.007 0.000 0.800 12 A CB 0.095 19.098 19.000 0.005 0.000 1.052 12 A HN 0.768 nan 8.150 nan 0.000 0.493 13 K N 1.580 121.983 120.400 0.005 0.000 2.276 13 K HA 0.113 4.433 4.320 -0.000 0.000 0.259 13 K C -0.024 176.578 176.600 0.003 0.000 1.001 13 K CA -0.108 56.181 56.287 0.003 0.000 0.927 13 K CB 0.506 33.007 32.500 0.003 0.000 0.969 13 K HN 0.786 nan 8.250 nan 0.000 0.490 14 N N 1.807 120.509 118.700 0.003 0.000 2.399 14 N HA 0.052 4.792 4.740 -0.000 0.000 0.284 14 N C -1.309 174.203 175.510 0.003 0.000 1.025 14 N CA -0.169 52.883 53.050 0.003 0.000 0.885 14 N CB 1.050 39.539 38.487 0.003 0.000 1.339 14 N HN 0.512 nan 8.380 nan 0.000 0.487 15 D N 1.928 122.330 120.400 0.003 0.000 2.772 15 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 15 D C 0.001 176.303 176.300 0.003 0.000 1.143 15 D CA 0.858 54.861 54.000 0.003 0.000 0.700 15 D CB -1.338 39.464 40.800 0.004 0.000 1.076 15 D HN 0.822 nan 8.370 nan 0.000 0.430 16 N N -1.257 117.445 118.700 0.003 0.000 2.747 16 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 16 N C -1.194 174.318 175.510 0.003 0.000 1.107 16 N CA 1.359 54.411 53.050 0.003 0.000 0.707 16 N CB -0.821 37.667 38.487 0.003 0.000 1.054 16 N HN 0.453 nan 8.380 nan 0.000 0.555 17 S N -0.722 114.980 115.700 0.003 0.000 2.547 17 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 17 S C 0.906 175.507 174.600 0.002 0.000 1.118 17 S CA -0.792 57.410 58.200 0.003 0.000 0.947 17 S CB 1.025 64.228 63.200 0.005 0.000 1.053 17 S HN 0.199 nan 8.310 nan 0.000 0.482 18 L N 3.747 124.970 121.223 0.000 0.000 2.552 18 L HA 0.248 4.588 4.340 -0.000 0.000 0.227 18 L C 1.788 178.658 176.870 -0.001 0.000 1.146 18 L CA 0.638 55.477 54.840 -0.001 0.000 0.858 18 L CB -0.587 41.468 42.059 -0.005 0.000 0.969 18 L HN 1.097 nan 8.230 nan 0.000 0.451 19 G N 1.626 110.427 108.800 0.001 0.000 2.246 19 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.273 19 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.273 19 G C 0.081 174.982 174.900 0.002 0.000 1.055 19 G CA 0.588 45.689 45.100 0.002 0.000 0.851 19 G HN 0.488 nan 8.290 nan 0.000 0.500 20 I N -2.848 117.724 120.570 0.004 0.000 2.802 20 I HA 0.878 5.047 4.170 -0.000 0.000 0.298 20 I C -0.077 176.048 176.117 0.013 0.000 1.176 20 I CA -0.740 60.565 61.300 0.008 0.000 1.025 20 I CB 2.354 40.355 38.000 0.002 0.000 1.243 20 I HN 0.362 nan 8.210 nan 0.000 0.424 21 S N 3.749 119.463 115.700 0.024 0.000 2.607 21 S HA 0.895 5.365 4.470 -0.000 0.000 0.303 21 S C -0.350 174.271 174.600 0.035 0.000 1.086 21 S CA -0.528 57.692 58.200 0.034 0.000 0.995 21 S CB 1.980 65.209 63.200 0.048 0.000 1.084 21 S HN 1.055 nan 8.310 nan 0.000 0.507 22 V N -1.394 118.538 119.914 0.030 0.000 2.960 22 V HA 0.922 5.042 4.120 -0.000 0.000 0.315 22 V C -0.219 175.913 176.094 0.064 0.000 1.087 22 V CA -0.502 61.801 62.300 0.004 0.000 0.982 22 V CB 1.351 33.115 31.823 -0.098 0.000 1.039 22 V HN 1.041 nan 8.190 nan 0.000 0.437 23 T N 1.062 115.670 114.554 0.091 0.000 2.893 23 T HA 0.844 5.194 4.350 -0.000 0.000 0.291 23 T C -0.061 174.739 174.700 0.167 0.000 1.028 23 T CA 0.856 63.069 62.100 0.188 0.000 0.995 23 T CB 0.882 69.843 68.868 0.156 0.000 1.051 23 T HN 2.649 nan 8.240 nan 0.000 0.470 24 G N 1.188 110.129 108.800 0.236 0.000 2.422 24 G HA2 0.497 4.457 3.960 -0.000 0.000 0.607 24 G HA3 0.497 4.457 3.960 -0.000 0.000 0.607 24 G C 0.009 174.994 174.900 0.143 0.000 1.270 24 G CA -0.090 45.125 45.100 0.192 0.000 0.992 24 G HN 2.210 nan 8.290 nan 0.000 0.499 25 G N -3.122 105.736 108.800 0.097 0.000 2.334 25 G HA2 0.489 4.449 3.960 -0.000 0.000 0.566 25 G HA3 0.489 4.449 3.960 -0.000 0.000 0.566 25 G C 0.877 175.820 174.900 0.073 0.000 1.413 25 G CA 0.828 45.967 45.100 0.065 0.000 0.993 25 G HN 2.223 nan 8.290 nan 0.000 0.642 26 V N -0.850 119.095 119.914 0.052 0.000 2.392 26 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 26 V C 2.587 178.711 176.094 0.050 0.000 1.059 26 V CA 2.486 64.815 62.300 0.048 0.000 1.051 26 V CB -0.782 31.060 31.823 0.032 0.000 0.658 26 V HN 1.039 nan 8.190 nan 0.000 0.455 27 N N 2.187 120.918 118.700 0.052 0.000 2.331 27 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 27 N C 1.169 176.706 175.510 0.045 0.000 1.019 27 N CA 1.373 54.450 53.050 0.044 0.000 0.881 27 N CB -1.040 37.472 38.487 0.041 0.000 0.972 27 N HN 0.775 nan 8.380 nan 0.000 0.435 28 T N -1.949 112.642 114.554 0.063 0.000 2.849 28 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 28 T C 0.351 175.079 174.700 0.048 0.000 1.004 28 T CA -0.635 61.500 62.100 0.058 0.000 1.021 28 T CB 1.000 69.925 68.868 0.095 0.000 1.013 28 T HN 0.036 nan 8.240 nan 0.000 0.527 29 S N 1.182 116.901 115.700 0.031 0.000 2.699 29 S HA 0.376 4.846 4.470 -0.000 0.000 0.251 29 S C -0.329 174.275 174.600 0.007 0.000 1.179 29 S CA -0.658 57.553 58.200 0.018 0.000 1.200 29 S CB -0.655 62.549 63.200 0.007 0.000 0.848 29 S HN 0.590 nan 8.310 nan 0.000 0.472 30 V N 2.287 122.215 119.914 0.023 0.000 2.483 30 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 30 V C 0.085 176.172 176.094 -0.012 0.000 1.027 30 V CA -1.083 61.213 62.300 -0.007 0.000 0.855 30 V CB 1.382 33.218 31.823 0.022 0.000 0.995 30 V HN 0.393 nan 8.190 nan 0.000 0.424 31 R N 3.992 124.397 120.500 -0.158 0.000 3.333 31 R HA -0.211 4.129 4.340 -0.000 0.000 0.256 31 R C 0.531 176.716 176.300 -0.191 0.000 1.010 31 R CA 1.136 57.048 56.100 -0.313 0.000 0.680 31 R CB -2.373 27.693 30.300 -0.390 0.000 1.102 31 R HN 1.226 nan 8.270 nan 0.000 0.440 32 H N -2.997 116.127 119.070 0.090 0.000 3.109 32 H HA -0.233 4.322 4.556 -0.000 0.000 0.245 32 H C 1.218 176.598 175.328 0.087 0.000 1.187 32 H CA 1.335 57.433 56.048 0.084 0.000 1.136 32 H CB -1.346 28.469 29.762 0.090 0.000 1.243 32 H HN 0.786 nan 8.280 nan 0.000 0.328 33 G N -0.826 108.075 108.800 0.169 0.000 2.184 33 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.264 33 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.264 33 G C 0.831 175.800 174.900 0.114 0.000 0.975 33 G CA 0.381 45.556 45.100 0.126 0.000 0.642 33 G HN 1.053 nan 8.290 nan 0.000 0.536 34 G N -0.604 108.292 108.800 0.159 0.000 2.684 34 G HA2 0.492 4.452 3.960 -0.000 0.000 0.255 34 G HA3 0.492 4.452 3.960 -0.000 0.000 0.255 34 G C 0.138 174.974 174.900 -0.106 0.000 1.219 34 G CA -0.274 44.815 45.100 -0.018 0.000 0.901 34 G HN 0.441 nan 8.290 nan 0.000 0.548 35 I N 0.484 120.852 120.570 -0.338 0.000 2.321 35 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 35 I C -0.904 174.931 176.117 -0.471 0.000 0.998 35 I CA -0.873 60.269 61.300 -0.264 0.000 1.227 35 I CB 0.650 38.522 38.000 -0.213 0.000 1.368 35 I HN 0.304 nan 8.210 nan 0.000 0.466 36 Y N 4.121 124.401 120.300 -0.033 0.000 2.485 36 Y HA 0.425 4.974 4.550 -0.000 0.000 0.345 36 Y C 0.317 176.211 175.900 -0.010 0.000 0.998 36 Y CA -1.102 56.990 58.100 -0.013 0.000 1.059 36 Y CB 1.690 40.151 38.460 0.001 0.000 1.234 36 Y HN 0.168 nan 8.280 nan 0.000 0.461 37 V N 3.380 123.385 119.914 0.153 0.000 2.485 37 V HA -0.029 4.090 4.120 -0.000 0.000 0.287 37 V C 1.037 177.197 176.094 0.111 0.000 1.022 37 V CA 0.225 62.584 62.300 0.099 0.000 1.067 37 V CB 0.964 32.841 31.823 0.090 0.000 0.967 37 V HN 0.858 nan 8.190 nan 0.000 0.479 38 K N 4.015 124.466 120.400 0.085 0.000 2.098 38 K HA 0.370 4.690 4.320 -0.000 0.000 0.203 38 K C 0.554 177.191 176.600 0.062 0.000 1.051 38 K CA 1.075 57.408 56.287 0.076 0.000 0.957 38 K CB 0.284 32.831 32.500 0.078 0.000 0.738 38 K HN 0.826 nan 8.250 nan 0.000 0.447 39 A N 0.201 123.054 122.820 0.056 0.000 2.605 39 A HA 0.426 4.746 4.320 -0.000 0.000 0.294 39 A C -1.446 176.161 177.584 0.038 0.000 1.062 39 A CA -0.724 51.342 52.037 0.048 0.000 0.682 39 A CB 1.441 20.465 19.000 0.040 0.000 1.278 39 A HN 0.068 nan 8.150 nan 0.000 0.410 40 V N 0.716 120.651 119.914 0.035 0.000 2.370 40 V HA 0.667 4.787 4.120 -0.000 0.000 0.283 40 V C -0.074 176.030 176.094 0.017 0.000 1.023 40 V CA -0.905 61.404 62.300 0.016 0.000 0.857 40 V CB 0.805 32.625 31.823 -0.006 0.000 0.985 40 V HN 0.616 nan 8.190 nan 0.000 0.443 41 I N 5.611 126.189 120.570 0.013 0.000 2.556 41 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 41 I C -2.050 174.074 176.117 0.012 0.000 1.114 41 I CA -2.345 58.964 61.300 0.014 0.000 1.418 41 I CB 0.204 38.211 38.000 0.012 0.000 1.394 41 I HN 0.440 nan 8.210 nan 0.000 0.552 42 P HA 0.054 nan 4.420 nan 0.000 0.265 42 P C 0.055 177.361 177.300 0.010 0.000 1.193 42 P CA 0.244 63.352 63.100 0.013 0.000 0.765 42 P CB 0.332 32.041 31.700 0.014 0.000 0.823 43 Q N -0.934 118.871 119.800 0.009 0.000 2.305 43 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 43 Q C 0.852 176.855 176.000 0.005 0.000 0.663 43 Q CA 1.139 56.946 55.803 0.007 0.000 1.389 43 Q CB -2.159 26.583 28.738 0.007 0.000 1.566 43 Q HN 0.732 nan 8.270 nan 0.000 0.755 44 G N -0.742 108.061 108.800 0.005 0.000 2.588 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.281 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.281 44 G C 0.953 175.853 174.900 -0.000 0.000 1.236 44 G CA 0.076 45.177 45.100 0.003 0.000 0.969 44 G HN 0.242 nan 8.290 nan 0.000 0.504 45 A N 0.011 122.831 122.820 -0.001 0.000 1.858 45 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 45 A C 2.770 180.350 177.584 -0.007 0.000 1.190 45 A CA 2.773 54.809 52.037 -0.001 0.000 0.617 45 A CB -1.045 17.956 19.000 0.001 0.000 0.827 45 A HN 1.336 nan 8.150 nan 0.000 0.443 46 A N -0.579 122.233 122.820 -0.012 0.000 1.933 46 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 46 A C 2.053 179.607 177.584 -0.050 0.000 1.175 46 A CA 1.882 53.902 52.037 -0.029 0.000 0.628 46 A CB -0.576 18.405 19.000 -0.031 0.000 0.814 46 A HN 0.701 nan 8.150 nan 0.000 0.444 47 E N -0.070 120.110 120.200 -0.034 0.000 2.051 47 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 47 E C 2.134 178.724 176.600 -0.017 0.000 0.991 47 E CA 1.428 57.811 56.400 -0.029 0.000 0.799 47 E CB -0.111 29.587 29.700 -0.004 0.000 0.748 47 E HN 0.550 nan 8.360 nan 0.000 0.449 48 S N 0.591 116.287 115.700 -0.008 0.000 2.382 48 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 48 S C 1.588 176.186 174.600 -0.002 0.000 1.027 48 S CA 1.510 59.709 58.200 -0.001 0.000 0.991 48 S CB -0.359 62.842 63.200 0.002 0.000 0.823 48 S HN 0.437 nan 8.310 nan 0.000 0.469 49 D N 0.150 120.545 120.400 -0.008 0.000 2.117 49 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 49 D C 1.463 177.758 176.300 -0.009 0.000 0.982 49 D CA 1.500 55.498 54.000 -0.003 0.000 0.828 49 D CB -0.329 40.472 40.800 0.001 0.000 0.967 49 D HN 0.411 nan 8.370 nan 0.000 0.464 50 G N -0.287 108.488 108.800 -0.040 0.000 2.176 50 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.253 50 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.253 50 G C 1.212 176.074 174.900 -0.063 0.000 0.979 50 G CA 0.409 45.487 45.100 -0.037 0.000 0.641 50 G HN 0.390 nan 8.290 nan 0.000 0.530 51 R N -0.713 119.736 120.500 -0.086 0.000 2.265 51 R HA 0.430 4.770 4.340 -0.000 0.000 0.194 51 R C 0.804 177.060 176.300 -0.073 0.000 0.931 51 R CA 0.341 56.410 56.100 -0.051 0.000 1.032 51 R CB 0.440 30.763 30.300 0.039 0.000 0.980 51 R HN 0.464 nan 8.270 nan 0.000 0.497 52 I N 0.526 120.963 120.570 -0.221 0.000 2.474 52 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 52 I C -0.694 175.141 176.117 -0.470 0.000 1.005 52 I CA -0.763 60.483 61.300 -0.089 0.000 1.113 52 I CB 1.742 39.758 38.000 0.027 0.000 1.289 52 I HN 0.035 nan 8.210 nan 0.000 0.436 53 H N 2.762 121.902 119.070 0.117 0.000 2.946 53 H HA 0.320 4.876 4.556 -0.000 0.000 0.365 53 H C -0.749 174.631 175.328 0.085 0.000 1.197 53 H CA -1.089 55.005 56.048 0.076 0.000 1.131 53 H CB 1.402 31.193 29.762 0.049 0.000 1.849 53 H HN 0.376 nan 8.280 nan 0.000 0.555 54 K N 0.632 121.147 120.400 0.192 0.000 2.569 54 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 54 K C 0.836 177.521 176.600 0.142 0.000 0.984 54 K CA 1.526 57.894 56.287 0.134 0.000 1.064 54 K CB -0.262 32.296 32.500 0.096 0.000 0.866 54 K HN 0.940 nan 8.250 nan 0.000 0.492 55 G N 2.966 111.851 108.800 0.142 0.000 2.258 55 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.233 55 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.233 55 G C -0.380 174.667 174.900 0.245 0.000 1.006 55 G CA 0.162 45.349 45.100 0.146 0.000 0.620 55 G HN 0.740 nan 8.290 nan 0.000 0.511 56 D N 0.702 121.244 120.400 0.236 0.000 2.423 56 D HA 0.400 5.039 4.640 -0.000 0.000 0.238 56 D C 0.814 177.226 176.300 0.187 0.000 1.142 56 D CA 0.121 54.265 54.000 0.239 0.000 0.884 56 D CB 0.732 41.690 40.800 0.263 0.000 1.199 56 D HN 0.493 nan 8.370 nan 0.000 0.438 57 R N 1.098 121.643 120.500 0.075 0.000 2.368 57 R HA 0.388 4.728 4.340 -0.000 0.000 0.302 57 R C -1.122 175.040 176.300 -0.229 0.000 1.002 57 R CA -0.688 55.274 56.100 -0.229 0.000 0.929 57 R CB 0.817 30.911 30.300 -0.343 0.000 1.073 57 R HN 0.146 nan 8.270 nan 0.000 0.464 58 V N 7.269 127.019 119.914 -0.273 0.000 2.368 58 V HA 0.117 4.237 4.120 -0.000 0.000 0.266 58 V C 1.089 177.045 176.094 -0.230 0.000 1.045 58 V CA -0.169 61.995 62.300 -0.225 0.000 0.899 58 V CB 1.208 32.923 31.823 -0.180 0.000 1.006 58 V HN 0.857 nan 8.190 nan 0.000 0.470 59 L N 3.653 124.746 121.223 -0.217 0.000 2.298 59 L HA 0.498 4.837 4.340 -0.000 0.000 0.209 59 L C 0.971 177.744 176.870 -0.162 0.000 1.084 59 L CA 0.938 55.668 54.840 -0.183 0.000 0.816 59 L CB 0.138 42.096 42.059 -0.168 0.000 0.967 59 L HN 0.755 nan 8.230 nan 0.000 0.460 60 A N -0.803 121.909 122.820 -0.180 0.000 2.612 60 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 60 A C -1.536 175.942 177.584 -0.178 0.000 1.075 60 A CA -0.391 51.547 52.037 -0.165 0.000 0.680 60 A CB 1.715 20.614 19.000 -0.168 0.000 1.279 60 A HN -0.224 nan 8.150 nan 0.000 0.411 61 V N 2.260 122.090 119.914 -0.140 0.000 2.525 61 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 61 V C -0.203 175.839 176.094 -0.087 0.000 1.034 61 V CA -0.697 61.533 62.300 -0.117 0.000 0.863 61 V CB 1.365 33.139 31.823 -0.082 0.000 0.999 61 V HN 0.970 nan 8.190 nan 0.000 0.423 62 N N 3.959 122.617 118.700 -0.071 0.000 2.716 62 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 62 N C 1.173 176.676 175.510 -0.012 0.000 1.033 62 N CA 1.786 54.838 53.050 0.003 0.000 0.727 62 N CB -1.024 37.474 38.487 0.018 0.000 0.950 62 N HN 1.572 nan 8.380 nan 0.000 0.541 63 G N -3.396 105.361 108.800 -0.072 0.000 2.195 63 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 63 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 63 G C -0.072 174.793 174.900 -0.057 0.000 0.984 63 G CA 0.229 45.300 45.100 -0.049 0.000 0.633 63 G HN 0.529 nan 8.290 nan 0.000 0.525 64 V N 1.564 121.439 119.914 -0.065 0.000 2.417 64 V HA 0.704 4.824 4.120 -0.000 0.000 0.291 64 V C 0.949 176.999 176.094 -0.073 0.000 1.024 64 V CA -0.026 62.240 62.300 -0.057 0.000 0.861 64 V CB 1.542 33.340 31.823 -0.042 0.000 0.985 64 V HN 0.595 nan 8.190 nan 0.000 0.436 65 S N 4.089 119.749 115.700 -0.067 0.000 2.568 65 S HA 0.224 4.694 4.470 -0.000 0.000 0.282 65 S C 0.771 175.328 174.600 -0.072 0.000 1.338 65 S CA -0.316 57.839 58.200 -0.075 0.000 1.045 65 S CB 0.286 63.449 63.200 -0.062 0.000 0.873 65 S HN 0.622 nan 8.310 nan 0.000 0.516 66 L N 2.746 123.918 121.223 -0.086 0.000 2.627 66 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 66 L C 1.291 178.121 176.870 -0.067 0.000 1.150 66 L CA 0.075 54.865 54.840 -0.083 0.000 0.917 66 L CB -0.271 41.722 42.059 -0.109 0.000 1.104 66 L HN 0.707 nan 8.230 nan 0.000 0.445 67 E N 1.081 121.247 120.200 -0.058 0.000 2.366 67 E HA 0.069 4.418 4.350 -0.000 0.000 0.266 67 E C 1.029 177.611 176.600 -0.029 0.000 1.015 67 E CA 0.884 57.258 56.400 -0.043 0.000 0.906 67 E CB 0.750 30.426 29.700 -0.038 0.000 0.979 67 E HN 0.390 nan 8.360 nan 0.000 0.443 68 G N 2.985 111.774 108.800 -0.019 0.000 2.179 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 68 G C 0.331 175.226 174.900 -0.008 0.000 0.977 68 G CA 0.245 45.340 45.100 -0.008 0.000 0.641 68 G HN 0.828 nan 8.290 nan 0.000 0.533 69 A N 0.756 123.565 122.820 -0.018 0.000 2.440 69 A HA 0.687 5.007 4.320 -0.000 0.000 0.251 69 A C 1.077 178.659 177.584 -0.003 0.000 1.089 69 A CA 1.109 53.135 52.037 -0.018 0.000 0.779 69 A CB 0.210 19.187 19.000 -0.039 0.000 1.022 69 A HN 1.753 nan 8.150 nan 0.000 0.492 70 T N -0.264 114.298 114.554 0.013 0.000 2.788 70 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 70 T C 1.095 175.829 174.700 0.057 0.000 1.007 70 T CA 0.737 62.863 62.100 0.044 0.000 1.005 70 T CB 0.292 69.190 68.868 0.050 0.000 1.012 70 T HN 0.741 nan 8.240 nan 0.000 0.530 71 H N 1.060 120.134 119.070 0.006 0.000 2.251 71 H HA -0.104 4.452 4.556 -0.000 0.000 0.294 71 H C 2.141 177.470 175.328 0.002 0.000 1.078 71 H CA 2.383 58.435 56.048 0.007 0.000 1.246 71 H CB -0.084 29.686 29.762 0.012 0.000 1.358 71 H HN 0.738 nan 8.280 nan 0.000 0.488 72 K N 0.089 120.624 120.400 0.225 0.000 2.089 72 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 72 K C 2.370 179.005 176.600 0.058 0.000 1.048 72 K CA 2.024 58.393 56.287 0.136 0.000 0.926 72 K CB -0.238 32.311 32.500 0.081 0.000 0.714 72 K HN 0.536 nan 8.250 nan 0.000 0.448 73 Q N 0.283 120.102 119.800 0.033 0.000 2.124 73 Q HA -0.101 4.238 4.340 -0.000 0.000 0.202 73 Q C 2.315 178.301 176.000 -0.023 0.000 0.977 73 Q CA 1.334 57.139 55.803 0.004 0.000 0.850 73 Q CB -0.182 28.556 28.738 0.000 0.000 0.901 73 Q HN 0.440 nan 8.270 nan 0.000 0.429 74 A N 0.261 123.050 122.820 -0.051 0.000 1.898 74 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 74 A C 2.310 179.842 177.584 -0.087 0.000 1.181 74 A CA 1.091 53.073 52.037 -0.092 0.000 0.620 74 A CB -0.607 18.302 19.000 -0.153 0.000 0.819 74 A HN 0.200 nan 8.150 nan 0.000 0.442 75 V N -0.070 119.796 119.914 -0.080 0.000 2.407 75 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 75 V C 2.566 178.651 176.094 -0.014 0.000 1.055 75 V CA 2.409 64.685 62.300 -0.040 0.000 1.049 75 V CB -0.628 31.213 31.823 0.031 0.000 0.662 75 V HN 0.602 nan 8.190 nan 0.000 0.455 76 E N -0.051 120.146 120.200 -0.005 0.000 2.112 76 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 76 E C 2.297 178.889 176.600 -0.014 0.000 0.979 76 E CA 1.285 57.683 56.400 -0.003 0.000 0.814 76 E CB -0.404 29.298 29.700 0.004 0.000 0.762 76 E HN 0.544 nan 8.360 nan 0.000 0.460 77 T N 0.636 115.176 114.554 -0.024 0.000 2.759 77 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 77 T C 1.707 176.389 174.700 -0.031 0.000 1.042 77 T CA 1.070 63.152 62.100 -0.030 0.000 1.140 77 T CB -0.181 68.662 68.868 -0.042 0.000 0.864 77 T HN 0.131 nan 8.240 nan 0.000 0.455 78 L N -0.013 121.189 121.223 -0.035 0.000 2.156 78 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 78 L C 2.822 179.681 176.870 -0.019 0.000 1.095 78 L CA 1.065 55.886 54.840 -0.032 0.000 0.770 78 L CB -0.301 41.734 42.059 -0.040 0.000 0.914 78 L HN 0.126 nan 8.230 nan 0.000 0.439 79 R N 0.061 120.554 120.500 -0.013 0.000 2.127 79 R HA -0.007 4.332 4.340 -0.000 0.000 0.217 79 R C 0.503 176.800 176.300 -0.005 0.000 1.074 79 R CA 0.581 56.678 56.100 -0.006 0.000 0.991 79 R CB -0.215 30.085 30.300 -0.001 0.000 0.895 79 R HN 0.407 nan 8.270 nan 0.000 0.450 80 N N 1.566 120.262 118.700 -0.006 0.000 3.245 80 N HA 0.015 4.755 4.740 -0.000 0.000 0.296 80 N C -0.799 174.708 175.510 -0.005 0.000 1.254 80 N CA -0.088 52.959 53.050 -0.005 0.000 1.190 80 N CB 0.656 39.141 38.487 -0.005 0.000 1.460 80 N HN 0.188 nan 8.380 nan 0.000 0.538 81 T N -3.621 110.931 114.554 -0.003 0.000 2.778 81 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 81 T C 0.586 175.286 174.700 0.001 0.000 1.144 81 T CA -1.005 61.094 62.100 -0.001 0.000 1.010 81 T CB 1.378 70.245 68.868 -0.002 0.000 1.325 81 T HN 0.096 nan 8.240 nan 0.000 0.515 82 G N -0.674 108.128 108.800 0.003 0.000 2.543 82 G HA2 0.406 4.366 3.960 -0.000 0.000 0.267 82 G HA3 0.406 4.366 3.960 -0.000 0.000 0.267 82 G C 0.592 175.494 174.900 0.003 0.000 1.406 82 G CA -0.075 45.027 45.100 0.003 0.000 1.048 82 G HN 0.753 nan 8.290 nan 0.000 0.548 83 Q N -1.519 118.283 119.800 0.003 0.000 2.170 83 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 83 Q C 0.573 176.576 176.000 0.004 0.000 0.976 83 Q CA 1.085 56.890 55.803 0.003 0.000 0.858 83 Q CB -0.194 28.544 28.738 0.001 0.000 0.907 83 Q HN 0.184 nan 8.270 nan 0.000 0.433 84 V N 0.843 120.760 119.914 0.005 0.000 2.495 84 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 84 V C -0.873 175.231 176.094 0.018 0.000 1.031 84 V CA -0.912 61.393 62.300 0.009 0.000 0.871 84 V CB 1.996 33.821 31.823 0.002 0.000 0.988 84 V HN -0.028 nan 8.190 nan 0.000 0.432 85 V N 3.696 123.627 119.914 0.029 0.000 2.540 85 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 85 V C -0.243 175.908 176.094 0.094 0.000 1.035 85 V CA -0.716 61.611 62.300 0.045 0.000 0.873 85 V CB 1.664 33.498 31.823 0.020 0.000 0.992 85 V HN 0.929 nan 8.190 nan 0.000 0.428 86 H N 5.288 124.342 119.070 -0.026 0.000 2.668 86 H HA 0.619 5.175 4.556 -0.000 0.000 0.303 86 H C -1.243 174.056 175.328 -0.049 0.000 1.074 86 H CA -0.614 55.415 56.048 -0.031 0.000 1.406 86 H CB 0.844 30.590 29.762 -0.028 0.000 1.442 86 H HN 0.494 nan 8.280 nan 0.000 0.482 87 L N 6.074 127.272 121.223 -0.041 0.000 2.365 87 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 87 L C -0.984 175.710 176.870 -0.294 0.000 1.000 87 L CA -1.012 53.718 54.840 -0.184 0.000 0.819 87 L CB 2.033 44.026 42.059 -0.111 0.000 1.284 87 L HN 0.463 nan 8.230 nan 0.000 0.418 88 L N 4.182 125.200 121.223 -0.341 0.000 2.296 88 L HA 0.681 5.021 4.340 -0.000 0.000 0.286 88 L C -1.053 175.593 176.870 -0.373 0.000 1.023 88 L CA -0.006 54.627 54.840 -0.344 0.000 0.812 88 L CB 1.322 43.206 42.059 -0.292 0.000 1.223 88 L HN 0.403 nan 8.230 nan 0.000 0.421 89 L N 3.621 124.510 121.223 -0.556 0.000 2.309 89 L HA 0.621 4.961 4.340 -0.000 0.000 0.261 89 L C -0.492 176.119 176.870 -0.432 0.000 1.021 89 L CA -0.516 53.966 54.840 -0.597 0.000 0.823 89 L CB 1.872 43.364 42.059 -0.946 0.000 1.366 89 L HN 0.564 nan 8.230 nan 0.000 0.423 90 E N 1.442 121.534 120.200 -0.179 0.000 2.158 90 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 90 E C -1.049 175.684 176.600 0.222 0.000 0.911 90 E CA -0.989 55.433 56.400 0.037 0.000 0.767 90 E CB 1.611 31.333 29.700 0.035 0.000 1.120 90 E HN 0.407 nan 8.360 nan 0.000 0.405 91 K N 2.976 123.613 120.400 0.396 0.000 2.447 91 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 91 K C -0.046 176.686 176.600 0.220 0.000 1.031 91 K CA 0.344 56.859 56.287 0.381 0.000 1.019 91 K CB 0.752 33.391 32.500 0.232 0.000 0.918 91 K HN 0.581 nan 8.250 nan 0.000 0.476 92 G N 2.225 111.149 108.800 0.206 0.000 2.782 92 G HA2 0.171 4.131 3.960 -0.000 0.000 0.201 92 G HA3 0.171 4.131 3.960 -0.000 0.000 0.201 92 G C -0.899 174.057 174.900 0.093 0.000 1.374 92 G CA -0.366 44.828 45.100 0.156 0.000 1.039 92 G HN 0.812 nan 8.290 nan 0.000 0.576 93 Q N -0.335 119.503 119.800 0.064 0.000 2.448 93 Q HA -0.184 4.156 4.340 -0.000 0.000 0.356 93 Q C 0.740 176.751 176.000 0.019 0.000 1.430 93 Q CA 0.160 55.979 55.803 0.026 0.000 1.011 93 Q CB -1.436 27.309 28.738 0.013 0.000 1.203 93 Q HN 0.916 nan 8.270 nan 0.000 0.351 94 S N 0.000 115.714 115.700 0.023 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 94 S CA 0.000 58.212 58.200 0.020 0.000 1.107 94 S CB 0.000 63.213 63.200 0.022 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517