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 2j85_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVFLTNAFS INXLKEFPTT ITIDKLDEED FcLKLELRLE DGTLINAIGH DATA SEQUENCE DSTINLVNTL cGTQLQKNRV EVKXNEGDEA LIIXISQRLE EGKVLSDKEI DATA SEQUENCE KDXYRQGKIS FYEVWHH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.859 174.900 -0.069 0.000 0.946 2 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 3 K N 0.257 120.597 120.400 -0.100 0.000 2.237 3 K HA 0.562 4.882 4.320 0.001 0.000 0.270 3 K C -0.367 176.096 176.600 -0.228 0.000 1.015 3 K CA -0.350 55.786 56.287 -0.253 0.000 0.949 3 K CB 2.302 34.523 32.500 -0.464 0.000 0.976 3 K HN -0.007 nan 8.250 nan 0.000 0.472 4 V N 4.323 124.057 119.914 -0.300 0.000 2.380 4 V HA 0.261 4.381 4.120 0.001 0.000 0.286 4 V C -0.939 175.049 176.094 -0.177 0.000 1.015 4 V CA -0.796 61.419 62.300 -0.141 0.000 0.834 4 V CB 0.157 31.938 31.823 -0.069 0.000 1.009 4 V HN 0.540 nan 8.190 nan 0.000 0.428 5 F N 4.568 124.574 119.950 0.093 0.000 2.396 5 F HA 0.512 5.039 4.527 0.000 0.000 0.343 5 F C 0.084 175.955 175.800 0.117 0.000 1.104 5 F CA -0.534 57.524 58.000 0.096 0.000 1.161 5 F CB 1.224 40.289 39.000 0.108 0.000 1.146 5 F HN 0.328 nan 8.300 nan 0.000 0.522 6 L N 4.477 125.868 121.223 0.280 0.000 2.257 6 L HA 0.556 4.897 4.340 0.001 0.000 0.290 6 L C 0.011 177.038 176.870 0.260 0.000 1.044 6 L CA 0.124 55.114 54.840 0.250 0.000 0.810 6 L CB 0.498 42.661 42.059 0.173 0.000 1.193 6 L HN 0.767 nan 8.230 nan 0.000 0.425 7 T N 0.566 115.284 114.554 0.274 0.000 2.887 7 T HA 0.425 4.775 4.350 0.001 0.000 0.292 7 T C 0.282 175.116 174.700 0.223 0.000 1.087 7 T CA -0.494 61.738 62.100 0.220 0.000 1.009 7 T CB 1.364 70.350 68.868 0.196 0.000 1.203 7 T HN 0.579 nan 8.240 nan 0.000 0.518 8 N N -0.008 118.797 118.700 0.176 0.000 2.235 8 N HA 0.414 5.154 4.740 0.001 0.000 0.209 8 N C -0.178 175.410 175.510 0.130 0.000 1.122 8 N CA -0.270 52.874 53.050 0.158 0.000 0.845 8 N CB 0.416 38.994 38.487 0.151 0.000 1.004 8 N HN 0.985 nan 8.380 nan 0.000 0.499 9 A N -0.210 122.692 122.820 0.136 0.000 2.605 9 A HA 0.598 4.918 4.320 0.001 0.000 0.294 9 A C -2.181 175.491 177.584 0.148 0.000 1.062 9 A CA -0.817 51.283 52.037 0.105 0.000 0.682 9 A CB 0.883 19.911 19.000 0.047 0.000 1.278 9 A HN 0.164 nan 8.150 nan 0.000 0.410 10 F N 1.620 121.569 119.950 -0.002 0.000 2.469 10 F HA 0.784 5.311 4.527 0.001 0.000 0.332 10 F C 0.129 175.914 175.800 -0.025 0.000 1.103 10 F CA -0.093 57.897 58.000 -0.016 0.000 0.979 10 F CB 1.973 40.945 39.000 -0.046 0.000 1.137 10 F HN 0.752 nan 8.300 nan 0.000 0.463 11 S N 5.761 120.755 115.700 -1.177 0.000 2.540 11 S HA 0.444 4.914 4.470 0.001 0.000 0.275 11 S C 0.816 174.836 174.600 -0.967 0.000 1.123 11 S CA -0.754 56.976 58.200 -0.784 0.000 0.907 11 S CB 1.055 64.036 63.200 -0.365 0.000 1.081 11 S HN 0.729 nan 8.310 nan 0.000 0.476 12 I N 2.530 122.815 120.570 -0.475 0.000 2.315 12 I HA -0.176 3.994 4.170 0.001 0.000 0.251 12 I C 1.237 177.324 176.117 -0.050 0.000 1.125 12 I CA 0.769 61.978 61.300 -0.150 0.000 1.392 12 I CB -0.378 37.619 38.000 -0.004 0.000 1.065 12 I HN 0.610 nan 8.210 nan 0.000 0.424 16 K N 0.538 120.811 120.400 -0.211 0.000 2.044 16 K HA 0.117 4.437 4.320 0.001 0.000 0.204 16 K C 0.057 176.488 176.600 -0.282 0.000 1.049 16 K CA 0.918 57.105 56.287 -0.166 0.000 0.945 16 K CB 0.391 32.839 32.500 -0.086 0.000 0.724 16 K HN 0.467 nan 8.250 nan 0.000 0.440 17 E N -0.313 119.622 120.200 -0.442 0.000 2.288 17 E HA 0.337 4.688 4.350 0.001 0.000 0.268 17 E C -1.048 175.164 176.600 -0.647 0.000 0.885 17 E CA -0.556 55.624 56.400 -0.368 0.000 0.767 17 E CB 1.670 31.279 29.700 -0.151 0.000 1.220 17 E HN -0.086 nan 8.360 nan 0.000 0.427 18 F N 1.037 121.009 119.950 0.035 0.000 2.576 18 F HA 0.401 4.928 4.527 0.000 0.000 0.313 18 F C -1.617 174.199 175.800 0.027 0.000 1.078 18 F CA -1.733 56.288 58.000 0.035 0.000 0.921 18 F CB 0.825 39.841 39.000 0.026 0.000 1.232 18 F HN 0.200 nan 8.300 nan 0.000 0.459 19 P HA 0.384 nan 4.420 nan 0.000 0.274 19 P C -0.901 176.471 177.300 0.119 0.000 1.237 19 P CA -0.241 62.981 63.100 0.203 0.000 0.793 19 P CB 1.613 33.389 31.700 0.126 0.000 0.977 20 T N -0.445 114.187 114.554 0.130 0.000 2.900 20 T HA 0.488 4.838 4.350 0.001 0.000 0.303 20 T C -1.260 173.492 174.700 0.087 0.000 1.142 20 T CA -0.341 61.816 62.100 0.094 0.000 1.007 20 T CB 1.248 70.157 68.868 0.068 0.000 1.156 20 T HN 0.422 nan 8.240 nan 0.000 0.490 21 T N 4.162 118.759 114.554 0.071 0.000 2.812 21 T HA 0.667 5.018 4.350 0.001 0.000 0.282 21 T C -0.418 174.240 174.700 -0.070 0.000 0.990 21 T CA -0.558 61.545 62.100 0.004 0.000 0.960 21 T CB 0.242 69.117 68.868 0.012 0.000 0.948 21 T HN 0.659 nan 8.240 nan 0.000 0.438 22 I N -0.193 120.266 120.570 -0.186 0.000 2.608 22 I HA 0.748 4.918 4.170 0.001 0.000 0.295 22 I C -0.579 175.268 176.117 -0.451 0.000 1.049 22 I CA -0.842 60.233 61.300 -0.375 0.000 1.063 22 I CB 2.399 40.129 38.000 -0.449 0.000 1.248 22 I HN 0.321 nan 8.210 nan 0.000 0.424 23 T N 6.386 120.497 114.554 -0.739 0.000 2.829 23 T HA 0.646 4.997 4.350 0.001 0.000 0.282 23 T C -0.173 173.903 174.700 -1.040 0.000 0.990 23 T CA -0.287 61.262 62.100 -0.919 0.000 1.028 23 T CB 1.343 69.468 68.868 -1.238 0.000 0.951 23 T HN 0.411 nan 8.240 nan 0.000 0.460 24 I N 2.708 122.897 120.570 -0.635 0.000 2.418 24 I HA 0.425 4.595 4.170 0.001 0.000 0.287 24 I C -0.579 175.459 176.117 -0.132 0.000 1.008 24 I CA -0.786 60.292 61.300 -0.371 0.000 1.104 24 I CB 1.908 39.726 38.000 -0.304 0.000 1.264 24 I HN 0.474 nan 8.210 nan 0.000 0.438 25 D N 5.278 125.747 120.400 0.115 0.000 2.419 25 D HA 0.341 4.981 4.640 0.001 0.000 0.234 25 D C -0.833 175.649 176.300 0.304 0.000 1.014 25 D CA -0.594 53.551 54.000 0.241 0.000 0.919 25 D CB 2.443 43.454 40.800 0.351 0.000 1.366 25 D HN 0.286 nan 8.370 nan 0.000 0.490 26 K N 1.855 122.382 120.400 0.211 0.000 2.205 26 K HA 0.431 4.751 4.320 0.001 0.000 0.279 26 K C -0.573 176.066 176.600 0.065 0.000 1.027 26 K CA -0.480 55.832 56.287 0.041 0.000 0.932 26 K CB 0.742 33.254 32.500 0.020 0.000 1.032 26 K HN 0.397 nan 8.250 nan 0.000 0.466 27 L N 3.129 124.376 121.223 0.041 0.000 2.331 27 L HA 0.281 4.622 4.340 0.001 0.000 0.275 27 L C 0.033 176.998 176.870 0.159 0.000 1.022 27 L CA -1.017 53.896 54.840 0.122 0.000 0.812 27 L CB 1.628 43.796 42.059 0.182 0.000 1.257 27 L HN 0.791 nan 8.230 nan 0.000 0.435 28 D N -0.179 120.291 120.400 0.117 0.000 2.423 28 D HA 0.092 4.732 4.640 0.001 0.000 0.255 28 D C 0.660 176.889 176.300 -0.117 0.000 1.174 28 D CA -0.499 53.562 54.000 0.102 0.000 1.008 28 D CB 0.736 41.596 40.800 0.099 0.000 1.101 28 D HN 0.511 nan 8.370 nan 0.000 0.516 29 E N -0.356 119.622 120.200 -0.370 0.000 2.049 29 E HA -0.294 4.056 4.350 0.001 0.000 0.198 29 E C 1.621 178.047 176.600 -0.290 0.000 1.007 29 E CA 1.644 57.735 56.400 -0.515 0.000 0.809 29 E CB -0.034 29.372 29.700 -0.489 0.000 0.749 29 E HN 0.723 nan 8.360 nan 0.000 0.450 30 E N 0.484 120.580 120.200 -0.174 0.000 2.058 30 E HA -0.233 4.118 4.350 0.001 0.000 0.194 30 E C 1.545 178.083 176.600 -0.104 0.000 0.997 30 E CA 1.605 57.937 56.400 -0.114 0.000 0.801 30 E CB 0.124 29.780 29.700 -0.072 0.000 0.746 30 E HN 0.161 nan 8.360 nan 0.000 0.450 31 D N -0.159 120.193 120.400 -0.079 0.000 2.117 31 D HA -0.143 4.497 4.640 0.001 0.000 0.198 31 D C 1.619 177.879 176.300 -0.067 0.000 0.982 31 D CA 0.657 54.622 54.000 -0.058 0.000 0.828 31 D CB -0.495 40.296 40.800 -0.016 0.000 0.967 31 D HN 0.210 nan 8.370 nan 0.000 0.464 32 F N 1.486 121.279 119.950 -0.262 0.000 2.065 32 F HA -0.315 4.212 4.527 0.001 0.000 0.298 32 F C 2.249 177.889 175.800 -0.267 0.000 1.112 32 F CA 1.429 59.236 58.000 -0.321 0.000 1.212 32 F CB -0.493 38.053 39.000 -0.755 0.000 0.975 32 F HN -0.012 nan 8.300 nan 0.000 0.476 33 c N 0.524 118.937 118.600 -0.311 0.000 2.446 33 c HA -0.097 4.473 4.570 0.001 0.000 0.277 33 c C 2.839 176.760 174.090 -0.282 0.000 1.275 33 c CA 0.946 57.071 56.329 -0.340 0.000 1.727 33 c CB -1.371 41.046 42.510 -0.155 0.000 2.010 33 c HN 0.547 nan 8.230 nan 0.000 0.486 34 L N 0.509 121.612 121.223 -0.200 0.000 2.056 34 L HA -0.164 4.177 4.340 0.001 0.000 0.207 34 L C 2.613 179.379 176.870 -0.173 0.000 1.078 34 L CA 1.575 56.322 54.840 -0.154 0.000 0.749 34 L CB -0.577 41.415 42.059 -0.111 0.000 0.901 34 L HN 0.365 nan 8.230 nan 0.000 0.433 35 K N -0.010 120.272 120.400 -0.197 0.000 2.057 35 K HA -0.181 4.139 4.320 0.001 0.000 0.207 35 K C 2.111 178.573 176.600 -0.229 0.000 1.049 35 K CA 1.120 57.296 56.287 -0.185 0.000 0.931 35 K CB -0.226 32.183 32.500 -0.151 0.000 0.714 35 K HN 0.224 nan 8.250 nan 0.000 0.440 36 L N 1.506 122.510 121.223 -0.364 0.000 1.989 36 L HA -0.276 4.064 4.340 0.001 0.000 0.211 36 L C 2.027 178.768 176.870 -0.215 0.000 1.071 36 L CA 1.757 56.388 54.840 -0.347 0.000 0.749 36 L CB -0.193 41.544 42.059 -0.537 0.000 0.890 36 L HN 0.271 nan 8.230 nan 0.000 0.431 37 E N -0.451 119.630 120.200 -0.197 0.000 2.118 37 E HA -0.288 4.062 4.350 0.001 0.000 0.195 37 E C 1.998 178.533 176.600 -0.110 0.000 0.992 37 E CA 1.245 57.565 56.400 -0.133 0.000 0.804 37 E CB -0.140 29.489 29.700 -0.118 0.000 0.741 37 E HN 0.301 nan 8.360 nan 0.000 0.458 38 L N 0.971 122.125 121.223 -0.116 0.000 2.017 38 L HA -0.143 4.197 4.340 0.001 0.000 0.208 38 L C 1.981 178.797 176.870 -0.090 0.000 1.073 38 L CA 1.716 56.499 54.840 -0.095 0.000 0.745 38 L CB -0.130 41.871 42.059 -0.098 0.000 0.894 38 L HN -0.053 nan 8.230 nan 0.000 0.432 39 R N -0.693 119.747 120.500 -0.102 0.000 2.148 39 R HA 0.030 4.371 4.340 0.001 0.000 0.223 39 R C 2.238 178.488 176.300 -0.085 0.000 1.088 39 R CA 0.861 56.906 56.100 -0.093 0.000 0.985 39 R CB -0.986 29.256 30.300 -0.097 0.000 0.880 39 R HN 0.386 nan 8.270 nan 0.000 0.451 40 L N 0.592 121.763 121.223 -0.086 0.000 2.017 40 L HA -0.194 4.146 4.340 0.001 0.000 0.208 40 L C 2.453 179.287 176.870 -0.060 0.000 1.073 40 L CA 1.589 56.387 54.840 -0.070 0.000 0.745 40 L CB -0.390 41.627 42.059 -0.069 0.000 0.894 40 L HN 0.108 nan 8.230 nan 0.000 0.432 41 E N 0.686 120.849 120.200 -0.062 0.000 2.106 41 E HA -0.242 4.108 4.350 0.001 0.000 0.192 41 E C 1.408 177.978 176.600 -0.050 0.000 0.984 41 E CA 1.590 57.958 56.400 -0.053 0.000 0.806 41 E CB -0.128 29.539 29.700 -0.054 0.000 0.750 41 E HN 0.609 nan 8.360 nan 0.000 0.458 42 D N -1.414 118.952 120.400 -0.056 0.000 2.339 42 D HA 0.106 4.747 4.640 0.001 0.000 0.217 42 D C 1.169 177.437 176.300 -0.053 0.000 1.050 42 D CA 0.682 54.650 54.000 -0.053 0.000 0.856 42 D CB -0.154 40.613 40.800 -0.055 0.000 0.922 42 D HN 0.261 nan 8.370 nan 0.000 0.518 43 G N 0.281 109.048 108.800 -0.056 0.000 2.153 43 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 43 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 43 G C 0.983 175.842 174.900 -0.069 0.000 0.994 43 G CA 1.040 46.106 45.100 -0.056 0.000 0.698 43 G HN 0.644 nan 8.290 nan 0.000 0.521 44 T N -2.674 111.831 114.554 -0.082 0.000 3.040 44 T HA 0.476 4.826 4.350 0.001 0.000 0.250 44 T C 1.053 175.667 174.700 -0.143 0.000 1.058 44 T CA 0.037 62.073 62.100 -0.107 0.000 0.988 44 T CB 0.599 69.409 68.868 -0.097 0.000 0.993 44 T HN 0.449 nan 8.240 nan 0.000 0.519 45 L N 2.689 123.844 121.223 -0.115 0.000 2.360 45 L HA 0.492 4.832 4.340 0.001 0.000 0.276 45 L C -0.681 176.123 176.870 -0.110 0.000 1.121 45 L CA -0.270 54.503 54.840 -0.111 0.000 0.845 45 L CB 0.269 42.280 42.059 -0.079 0.000 1.143 45 L HN 0.328 nan 8.230 nan 0.000 0.452 46 I N 5.180 125.662 120.570 -0.146 0.000 2.355 46 I HA 0.170 4.341 4.170 0.001 0.000 0.288 46 I C 0.064 176.222 176.117 0.069 0.000 0.999 46 I CA -0.617 60.642 61.300 -0.069 0.000 1.163 46 I CB 1.450 39.352 38.000 -0.164 0.000 1.316 46 I HN 0.565 nan 8.210 nan 0.000 0.454 47 N N 5.479 124.221 118.700 0.070 0.000 2.430 47 N HA 0.333 5.073 4.740 0.001 0.000 0.265 47 N C 0.122 175.708 175.510 0.128 0.000 1.100 47 N CA -0.047 53.062 53.050 0.098 0.000 0.961 47 N CB 1.444 39.969 38.487 0.062 0.000 1.075 47 N HN 0.712 nan 8.380 nan 0.000 0.478 48 A N 4.703 127.619 122.820 0.161 0.000 2.594 48 A HA 0.321 4.641 4.320 0.001 0.000 0.287 48 A C 0.262 177.901 177.584 0.090 0.000 1.227 48 A CA -0.431 51.686 52.037 0.133 0.000 0.952 48 A CB -0.308 18.792 19.000 0.167 0.000 1.161 48 A HN 0.679 nan 8.150 nan 0.000 0.524 49 I N 0.886 121.512 120.570 0.093 0.000 2.379 49 I HA 0.217 4.387 4.170 0.001 0.000 0.290 49 I C 1.320 177.440 176.117 0.005 0.000 1.063 49 I CA 0.016 61.365 61.300 0.082 0.000 1.351 49 I CB 1.514 39.589 38.000 0.126 0.000 1.410 49 I HN 0.267 nan 8.210 nan 0.000 0.505 50 G N 5.039 113.776 108.800 -0.104 0.000 3.337 50 G HA2 0.141 4.101 3.960 0.001 0.000 0.246 50 G HA3 0.141 4.101 3.960 0.001 0.000 0.246 50 G C 0.032 174.620 174.900 -0.520 0.000 1.131 50 G CA -0.060 44.864 45.100 -0.292 0.000 0.773 50 G HN 0.639 nan 8.290 nan 0.000 0.544 51 H N -0.742 118.355 119.070 0.046 0.000 2.589 51 H HA 0.294 4.851 4.556 0.001 0.000 0.351 51 H C 0.001 175.355 175.328 0.044 0.000 1.074 51 H CA -0.837 55.235 56.048 0.040 0.000 1.203 51 H CB 2.332 32.116 29.762 0.036 0.000 1.558 51 H HN -0.136 nan 8.280 nan 0.000 0.522 52 D N 1.148 121.634 120.400 0.143 0.000 2.178 52 D HA -0.152 4.488 4.640 0.001 0.000 0.202 52 D C 2.021 178.379 176.300 0.096 0.000 0.974 52 D CA 1.626 55.684 54.000 0.095 0.000 0.841 52 D CB 0.067 40.909 40.800 0.070 0.000 0.953 52 D HN 0.595 nan 8.370 nan 0.000 0.478 53 S N 0.102 115.864 115.700 0.103 0.000 2.370 53 S HA -0.167 4.303 4.470 0.001 0.000 0.226 53 S C 2.058 176.709 174.600 0.084 0.000 1.033 53 S CA 1.659 59.904 58.200 0.076 0.000 1.011 53 S CB -0.770 62.462 63.200 0.052 0.000 0.852 53 S HN 0.114 nan 8.310 nan 0.000 0.457 54 T N 2.812 117.433 114.554 0.111 0.000 2.812 54 T HA 0.151 4.502 4.350 0.001 0.000 0.264 54 T C 1.788 176.563 174.700 0.125 0.000 1.042 54 T CA 1.005 63.177 62.100 0.119 0.000 1.140 54 T CB -0.325 68.630 68.868 0.146 0.000 0.870 54 T HN 0.235 nan 8.240 nan 0.000 0.445 55 I N 2.652 123.293 120.570 0.118 0.000 2.118 55 I HA -0.204 3.967 4.170 0.001 0.000 0.241 55 I C 2.204 178.376 176.117 0.092 0.000 1.070 55 I CA 1.508 62.870 61.300 0.102 0.000 1.327 55 I CB -1.224 36.824 38.000 0.080 0.000 1.034 55 I HN 0.243 nan 8.210 nan 0.000 0.405 56 N N 0.868 119.616 118.700 0.079 0.000 2.166 56 N HA -0.174 4.566 4.740 0.001 0.000 0.186 56 N C 1.994 177.547 175.510 0.072 0.000 1.019 56 N CA 0.922 54.012 53.050 0.066 0.000 0.856 56 N CB -0.518 38.002 38.487 0.055 0.000 0.993 56 N HN 0.391 nan 8.380 nan 0.000 0.426 57 L N 0.631 121.904 121.223 0.084 0.000 2.017 57 L HA -0.122 4.218 4.340 0.001 0.000 0.208 57 L C 1.860 178.802 176.870 0.120 0.000 1.073 57 L CA 1.066 55.961 54.840 0.093 0.000 0.745 57 L CB -0.209 41.906 42.059 0.093 0.000 0.894 57 L HN -0.107 nan 8.230 nan 0.000 0.432 58 V N 0.548 120.553 119.914 0.150 0.000 2.343 58 V HA -0.311 3.809 4.120 0.001 0.000 0.247 58 V C 2.079 178.248 176.094 0.125 0.000 1.051 58 V CA 2.456 64.872 62.300 0.193 0.000 1.036 58 V CB -1.008 30.962 31.823 0.244 0.000 0.654 58 V HN 0.553 nan 8.190 nan 0.000 0.451 59 N N -0.409 118.345 118.700 0.090 0.000 2.188 59 N HA -0.143 4.598 4.740 0.001 0.000 0.184 59 N C 1.831 177.369 175.510 0.046 0.000 1.018 59 N CA 1.609 54.693 53.050 0.057 0.000 0.858 59 N CB -0.160 38.355 38.487 0.046 0.000 0.989 59 N HN 0.444 nan 8.380 nan 0.000 0.426 60 T N 1.400 115.986 114.554 0.054 0.000 2.737 60 T HA -0.096 4.255 4.350 0.001 0.000 0.265 60 T C 1.878 176.604 174.700 0.043 0.000 1.038 60 T CA 0.645 62.772 62.100 0.044 0.000 1.144 60 T CB -0.285 68.611 68.868 0.047 0.000 0.866 60 T HN 0.094 nan 8.240 nan 0.000 0.434 61 L N 0.551 121.812 121.223 0.063 0.000 2.046 61 L HA -0.003 4.338 4.340 0.001 0.000 0.208 61 L C 2.024 178.911 176.870 0.028 0.000 1.077 61 L CA 1.713 56.586 54.840 0.055 0.000 0.747 61 L CB -0.483 41.632 42.059 0.093 0.000 0.896 61 L HN 0.319 nan 8.230 nan 0.000 0.432 62 c N -0.644 117.976 118.600 0.034 0.000 3.065 62 c HA 0.560 5.131 4.570 0.001 0.000 0.285 62 c C 1.651 175.729 174.090 -0.019 0.000 1.257 62 c CA -0.064 56.261 56.329 -0.007 0.000 1.691 62 c CB -0.772 41.723 42.510 -0.025 0.000 2.089 62 c HN 0.810 nan 8.230 nan 0.000 0.630 63 G N 2.086 110.886 108.800 -0.001 0.000 2.136 63 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 63 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 63 G C 0.163 175.057 174.900 -0.010 0.000 0.989 63 G CA 0.714 45.811 45.100 -0.006 0.000 0.682 63 G HN 0.632 nan 8.290 nan 0.000 0.522 64 T N -2.751 111.799 114.554 -0.006 0.000 2.824 64 T HA 0.653 5.003 4.350 0.001 0.000 0.277 64 T C 0.424 175.126 174.700 0.003 0.000 0.975 64 T CA -0.015 62.079 62.100 -0.010 0.000 0.966 64 T CB 1.571 70.429 68.868 -0.017 0.000 1.054 64 T HN 0.250 nan 8.240 nan 0.000 0.533 65 Q N 0.444 120.244 119.800 0.001 0.000 2.333 65 Q HA 0.367 4.707 4.340 0.001 0.000 0.365 65 Q C -0.617 175.390 176.000 0.011 0.000 0.882 65 Q CA -0.256 55.551 55.803 0.008 0.000 1.124 65 Q CB 0.314 29.053 28.738 0.002 0.000 1.345 65 Q HN 0.542 nan 8.270 nan 0.000 0.409 66 L N 0.991 122.225 121.223 0.019 0.000 2.467 66 L HA 0.134 4.474 4.340 0.001 0.000 0.270 66 L C 0.462 177.350 176.870 0.030 0.000 1.205 66 L CA 0.394 55.249 54.840 0.026 0.000 0.828 66 L CB 0.343 42.426 42.059 0.041 0.000 1.101 66 L HN 0.250 nan 8.230 nan 0.000 0.479 67 Q N 0.942 120.759 119.800 0.028 0.000 2.416 67 Q HA 0.332 4.672 4.340 0.001 0.000 0.279 67 Q C -0.896 175.121 176.000 0.029 0.000 1.101 67 Q CA -1.137 54.682 55.803 0.027 0.000 0.830 67 Q CB 2.247 30.996 28.738 0.019 0.000 1.402 67 Q HN 0.319 nan 8.270 nan 0.000 0.445 68 K N 1.526 121.941 120.400 0.025 0.000 2.504 68 K HA -0.064 4.256 4.320 0.001 0.000 0.278 68 K C -0.886 175.717 176.600 0.005 0.000 1.025 68 K CA 0.624 56.917 56.287 0.011 0.000 1.093 68 K CB 0.182 32.684 32.500 0.003 0.000 0.873 68 K HN 0.448 nan 8.250 nan 0.000 0.483 69 N N 3.302 122.003 118.700 0.002 0.000 2.533 69 N HA 0.200 4.940 4.740 0.001 0.000 0.289 69 N C -1.787 173.722 175.510 -0.003 0.000 1.103 69 N CA -0.604 52.452 53.050 0.009 0.000 0.877 69 N CB 1.026 39.532 38.487 0.031 0.000 1.419 69 N HN 0.447 nan 8.380 nan 0.000 0.517 70 R N 1.943 122.433 120.500 -0.016 0.000 2.216 70 R HA 0.523 4.863 4.340 0.001 0.000 0.332 70 R C -0.821 175.483 176.300 0.007 0.000 1.056 70 R CA -0.488 55.598 56.100 -0.023 0.000 0.901 70 R CB 0.890 31.167 30.300 -0.038 0.000 1.039 70 R HN 0.175 nan 8.270 nan 0.000 0.456 71 V N 2.772 122.696 119.914 0.017 0.000 2.686 71 V HA 0.120 4.240 4.120 0.001 0.000 0.306 71 V C -0.321 175.775 176.094 0.004 0.000 1.065 71 V CA -0.919 61.405 62.300 0.039 0.000 0.894 71 V CB 2.022 33.907 31.823 0.104 0.000 1.004 71 V HN 0.706 nan 8.190 nan 0.000 0.424 72 E N 3.657 123.852 120.200 -0.008 0.000 2.166 72 E HA 0.326 4.676 4.350 0.001 0.000 0.279 72 E C -0.862 175.670 176.600 -0.114 0.000 1.095 72 E CA -0.276 56.095 56.400 -0.048 0.000 0.888 72 E CB 1.092 30.773 29.700 -0.031 0.000 1.041 72 E HN 0.496 nan 8.360 nan 0.000 0.414 73 V N 6.675 126.460 119.914 -0.215 0.000 2.408 73 V HA 0.244 4.364 4.120 0.001 0.000 0.267 73 V C 0.383 176.237 176.094 -0.401 0.000 1.047 73 V CA -0.113 61.885 62.300 -0.503 0.000 0.937 73 V CB 0.786 32.292 31.823 -0.528 0.000 0.999 73 V HN 0.647 nan 8.190 nan 0.000 0.472 77 E N 0.672 120.622 120.200 -0.416 0.000 2.153 77 E HA 0.020 4.371 4.350 0.001 0.000 0.194 77 E C 1.475 177.817 176.600 -0.431 0.000 0.988 77 E CA 1.797 57.765 56.400 -0.720 0.000 0.811 77 E CB -0.505 29.008 29.700 -0.311 0.000 0.746 77 E HN 0.698 nan 8.360 nan 0.000 0.466 78 G N -0.363 108.342 108.800 -0.158 0.000 2.985 78 G HA2 -0.013 3.947 3.960 0.001 0.000 0.209 78 G HA3 -0.013 3.947 3.960 0.001 0.000 0.209 78 G C -0.108 174.831 174.900 0.066 0.000 1.165 78 G CA -0.165 44.926 45.100 -0.015 0.000 0.776 78 G HN 0.074 nan 8.290 nan 0.000 0.541 79 D N 0.184 120.655 120.400 0.118 0.000 2.326 79 D HA 0.482 5.123 4.640 0.001 0.000 0.251 79 D C 0.302 176.829 176.300 0.379 0.000 1.023 79 D CA -0.272 53.864 54.000 0.227 0.000 0.966 79 D CB 1.693 42.684 40.800 0.319 0.000 1.156 79 D HN 0.507 nan 8.370 nan 0.000 0.494 80 E N -1.190 119.207 120.200 0.328 0.000 2.458 80 E HA 0.748 5.098 4.350 0.001 0.000 0.278 80 E C -1.861 174.955 176.600 0.360 0.000 1.004 80 E CA -1.226 55.381 56.400 0.345 0.000 0.823 80 E CB 1.754 31.636 29.700 0.303 0.000 1.396 80 E HN 0.329 nan 8.360 nan 0.000 0.463 81 A N 1.475 124.496 122.820 0.334 0.000 2.449 81 A HA 0.632 4.952 4.320 0.001 0.000 0.302 81 A C -1.306 176.460 177.584 0.303 0.000 1.048 81 A CA -0.814 51.431 52.037 0.347 0.000 0.708 81 A CB 1.193 20.413 19.000 0.365 0.000 1.274 81 A HN 0.501 nan 8.150 nan 0.000 0.410 82 L N 2.671 124.073 121.223 0.298 0.000 2.296 82 L HA 0.600 4.940 4.340 0.001 0.000 0.286 82 L C -0.824 176.304 176.870 0.431 0.000 1.023 82 L CA -0.320 54.726 54.840 0.343 0.000 0.812 82 L CB 1.380 43.579 42.059 0.233 0.000 1.223 82 L HN 0.577 nan 8.230 nan 0.000 0.421 83 I N 4.293 125.157 120.570 0.490 0.000 2.498 83 I HA 0.459 4.630 4.170 0.001 0.000 0.290 83 I C -0.322 176.032 176.117 0.395 0.000 1.032 83 I CA -0.489 61.066 61.300 0.426 0.000 1.073 83 I CB 2.600 40.830 38.000 0.383 0.000 1.251 83 I HN 0.562 nan 8.210 nan 0.000 0.426 87 S N 3.323 118.998 115.700 -0.041 0.000 2.489 87 S HA 0.006 4.476 4.470 0.001 0.000 0.228 87 S C 0.511 175.095 174.600 -0.027 0.000 0.995 87 S CA 0.340 58.522 58.200 -0.029 0.000 0.934 87 S CB -0.077 63.104 63.200 -0.032 0.000 0.771 87 S HN 0.734 nan 8.310 nan 0.000 0.522 88 Q N -0.186 119.597 119.800 -0.029 0.000 2.445 88 Q HA 0.528 4.869 4.340 0.001 0.000 0.281 88 Q C -0.811 175.172 176.000 -0.028 0.000 1.101 88 Q CA -1.292 54.496 55.803 -0.026 0.000 0.833 88 Q CB 1.267 29.991 28.738 -0.023 0.000 1.416 88 Q HN 0.040 nan 8.270 nan 0.000 0.451 89 R N 0.913 121.396 120.500 -0.029 0.000 2.438 89 R HA 0.276 4.617 4.340 0.001 0.000 0.287 89 R C -0.477 175.808 176.300 -0.025 0.000 1.077 89 R CA -0.228 55.851 56.100 -0.035 0.000 1.034 89 R CB 0.402 30.679 30.300 -0.037 0.000 0.993 89 R HN 0.581 nan 8.270 nan 0.000 0.459 90 L N 3.022 124.230 121.223 -0.024 0.000 2.426 90 L HA 0.115 4.455 4.340 0.001 0.000 0.271 90 L C 0.868 177.733 176.870 -0.009 0.000 1.169 90 L CA 0.215 55.049 54.840 -0.010 0.000 0.836 90 L CB 0.599 42.658 42.059 0.001 0.000 1.112 90 L HN 0.579 nan 8.230 nan 0.000 0.465 91 E N 3.834 124.033 120.200 -0.002 0.000 2.324 91 E HA 0.040 4.391 4.350 0.001 0.000 0.271 91 E C -0.402 176.201 176.600 0.004 0.000 1.028 91 E CA -0.544 55.856 56.400 -0.000 0.000 0.890 91 E CB 0.701 30.402 29.700 0.002 0.000 1.004 91 E HN 0.584 nan 8.360 nan 0.000 0.431 92 E N 3.176 123.377 120.200 0.003 0.000 2.360 92 E HA 0.236 4.586 4.350 0.001 0.000 0.269 92 E C 0.637 177.244 176.600 0.010 0.000 1.022 92 E CA 0.030 56.435 56.400 0.008 0.000 0.887 92 E CB 0.900 30.603 29.700 0.005 0.000 0.990 92 E HN 0.790 nan 8.360 nan 0.000 0.426 93 G N 2.745 111.554 108.800 0.014 0.000 2.162 93 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 93 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 93 G C 0.114 175.022 174.900 0.014 0.000 0.976 93 G CA 0.709 45.817 45.100 0.014 0.000 0.655 93 G HN 0.629 nan 8.290 nan 0.000 0.533 94 K N 0.525 120.934 120.400 0.015 0.000 2.185 94 K HA 0.599 4.919 4.320 0.001 0.000 0.269 94 K C 0.066 176.678 176.600 0.020 0.000 0.987 94 K CA -0.746 55.550 56.287 0.015 0.000 0.865 94 K CB 1.451 33.959 32.500 0.013 0.000 1.090 94 K HN 0.001 nan 8.250 nan 0.000 0.450 95 V N 6.345 126.271 119.914 0.020 0.000 2.408 95 V HA 0.179 4.299 4.120 0.001 0.000 0.267 95 V C 0.181 176.289 176.094 0.024 0.000 1.047 95 V CA -0.671 61.643 62.300 0.023 0.000 0.937 95 V CB 0.703 32.539 31.823 0.021 0.000 0.999 95 V HN 0.706 nan 8.190 nan 0.000 0.472 96 L N 5.434 126.674 121.223 0.029 0.000 2.360 96 L HA 0.283 4.624 4.340 0.001 0.000 0.276 96 L C 1.026 177.914 176.870 0.031 0.000 1.121 96 L CA 0.145 55.003 54.840 0.031 0.000 0.845 96 L CB 1.054 43.135 42.059 0.037 0.000 1.143 96 L HN 0.845 nan 8.230 nan 0.000 0.452 97 S N 0.360 116.077 115.700 0.028 0.000 2.600 97 S HA 0.002 4.472 4.470 0.001 0.000 0.265 97 S C 0.731 175.351 174.600 0.034 0.000 1.325 97 S CA -0.654 57.562 58.200 0.028 0.000 1.002 97 S CB 1.279 64.493 63.200 0.024 0.000 0.921 97 S HN 0.685 nan 8.310 nan 0.000 0.554 98 D N 0.680 121.098 120.400 0.031 0.000 2.149 98 D HA -0.148 4.492 4.640 0.001 0.000 0.198 98 D C 1.825 178.148 176.300 0.038 0.000 0.990 98 D CA 1.500 55.521 54.000 0.034 0.000 0.839 98 D CB -0.178 40.637 40.800 0.026 0.000 0.948 98 D HN 0.732 nan 8.370 nan 0.000 0.460 99 K N 0.417 120.837 120.400 0.034 0.000 2.032 99 K HA -0.187 4.133 4.320 0.001 0.000 0.209 99 K C 1.970 178.596 176.600 0.042 0.000 1.048 99 K CA 1.430 57.739 56.287 0.036 0.000 0.927 99 K CB -0.049 32.468 32.500 0.028 0.000 0.712 99 K HN 0.158 nan 8.250 nan 0.000 0.441 100 E N 0.434 120.657 120.200 0.038 0.000 2.085 100 E HA -0.196 4.154 4.350 0.001 0.000 0.194 100 E C 2.078 178.709 176.600 0.052 0.000 0.994 100 E CA 1.571 57.994 56.400 0.039 0.000 0.801 100 E CB -0.139 29.579 29.700 0.031 0.000 0.743 100 E HN 0.381 nan 8.360 nan 0.000 0.453 101 I N 0.969 121.575 120.570 0.060 0.000 2.226 101 I HA -0.280 3.891 4.170 0.001 0.000 0.245 101 I C 2.267 178.453 176.117 0.115 0.000 1.100 101 I CA 1.231 62.580 61.300 0.081 0.000 1.374 101 I CB -0.161 37.888 38.000 0.083 0.000 1.057 101 I HN -0.011 nan 8.210 nan 0.000 0.413 102 K N 0.521 120.984 120.400 0.104 0.000 2.097 102 K HA -0.096 4.224 4.320 0.001 0.000 0.205 102 K C 0.542 177.232 176.600 0.150 0.000 1.050 102 K CA 0.741 57.113 56.287 0.143 0.000 0.938 102 K CB -0.189 32.370 32.500 0.098 0.000 0.718 102 K HN 0.275 nan 8.250 nan 0.000 0.442 106 R N 0.882 121.362 120.500 -0.034 0.000 2.103 106 R HA -0.182 4.159 4.340 0.001 0.000 0.242 106 R C 1.427 177.634 176.300 -0.154 0.000 1.142 106 R CA 2.399 58.438 56.100 -0.101 0.000 0.960 106 R CB -0.193 30.116 30.300 0.013 0.000 0.858 106 R HN 0.534 nan 8.270 nan 0.000 0.439 107 Q N -1.080 118.656 119.800 -0.106 0.000 2.444 107 Q HA 0.079 4.419 4.340 0.001 0.000 0.206 107 Q C 0.699 176.626 176.000 -0.122 0.000 0.948 107 Q CA 0.492 56.240 55.803 -0.091 0.000 0.946 107 Q CB 0.824 29.532 28.738 -0.050 0.000 1.027 107 Q HN 0.577 nan 8.270 nan 0.000 0.513 108 G N 1.342 110.022 108.800 -0.201 0.000 2.160 108 G HA2 -0.328 3.633 3.960 0.001 0.000 0.251 108 G HA3 -0.328 3.633 3.960 0.001 0.000 0.251 108 G C 0.635 175.454 174.900 -0.135 0.000 1.008 108 G CA 0.646 45.627 45.100 -0.198 0.000 0.724 108 G HN 0.330 nan 8.290 nan 0.000 0.514 109 K N -0.888 119.445 120.400 -0.111 0.000 2.361 109 K HA 0.366 4.686 4.320 0.001 0.000 0.196 109 K C 0.880 177.424 176.600 -0.093 0.000 1.039 109 K CA 0.589 56.830 56.287 -0.077 0.000 1.001 109 K CB 0.432 32.903 32.500 -0.048 0.000 0.795 109 K HN 0.542 nan 8.250 nan 0.000 0.495 110 I N 0.356 120.850 120.570 -0.127 0.000 2.545 110 I HA 0.190 4.360 4.170 0.001 0.000 0.292 110 I C -0.672 175.245 176.117 -0.334 0.000 1.040 110 I CA -0.650 60.509 61.300 -0.235 0.000 1.068 110 I CB 2.327 40.178 38.000 -0.250 0.000 1.251 110 I HN -0.190 nan 8.210 nan 0.000 0.424 111 S N 4.222 119.634 115.700 -0.481 0.000 2.599 111 S HA 0.760 5.231 4.470 0.001 0.000 0.287 111 S C -1.036 173.049 174.600 -0.858 0.000 1.105 111 S CA -0.625 57.261 58.200 -0.524 0.000 0.899 111 S CB 1.794 64.855 63.200 -0.231 0.000 1.100 111 S HN 0.330 nan 8.310 nan 0.000 0.482 112 F N 0.867 120.580 119.950 -0.395 0.000 2.551 112 F HA 0.703 5.230 4.527 0.000 0.000 0.316 112 F C -0.772 174.689 175.800 -0.566 0.000 1.089 112 F CA -0.746 57.029 58.000 -0.375 0.000 0.915 112 F CB 1.262 40.035 39.000 -0.378 0.000 1.186 112 F HN 0.478 nan 8.300 nan 0.000 0.456 113 Y N -0.242 120.230 120.300 0.287 0.000 2.609 113 Y HA 0.499 5.049 4.550 0.001 0.000 0.342 113 Y C -0.724 175.339 175.900 0.271 0.000 1.058 113 Y CA -1.203 57.032 58.100 0.225 0.000 1.055 113 Y CB 2.159 40.692 38.460 0.121 0.000 1.292 113 Y HN 0.508 nan 8.280 nan 0.000 0.476 114 E N 0.945 121.402 120.200 0.428 0.000 2.248 114 E HA 0.715 5.065 4.350 0.001 0.000 0.267 114 E C -2.005 174.811 176.600 0.359 0.000 0.877 114 E CA -0.740 55.908 56.400 0.413 0.000 0.759 114 E CB 2.002 31.960 29.700 0.430 0.000 1.182 114 E HN 0.452 nan 8.360 nan 0.000 0.418 115 V N 5.061 125.137 119.914 0.271 0.000 2.444 115 V HA 0.565 4.685 4.120 0.001 0.000 0.294 115 V C -0.923 175.300 176.094 0.215 0.000 1.022 115 V CA -0.573 61.736 62.300 0.015 0.000 0.850 115 V CB 0.550 32.243 31.823 -0.217 0.000 0.992 115 V HN 0.703 nan 8.190 nan 0.000 0.426 116 W N 2.811 124.061 121.300 -0.083 0.000 3.047 116 W HA 0.772 5.432 4.660 0.000 0.000 0.341 116 W C -1.099 175.343 176.519 -0.128 0.000 1.225 116 W CA -1.079 56.246 57.345 -0.033 0.000 1.150 116 W CB 0.737 30.223 29.460 0.043 0.000 1.470 116 W HN 0.481 nan 8.180 nan 0.000 0.578 117 H N 0.997 120.181 119.070 0.190 0.000 2.580 117 H HA 0.619 5.176 4.556 0.001 0.000 0.322 117 H C 0.835 176.224 175.328 0.102 0.000 1.082 117 H CA 1.708 57.791 56.048 0.058 0.000 1.383 117 H CB 0.289 30.103 29.762 0.087 0.000 1.450 117 H HN 0.834 nan 8.280 nan 0.000 0.505 118 H N 0.000 119.105 119.070 0.059 0.000 2.539 118 H HA 0.000 4.556 4.556 0.001 0.000 0.296 118 H CA 0.000 nan 56.048 nan 0.000 1.023 118 H CB 0.000 nan 29.762 nan 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496