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 3muv_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.041 176.300 -0.432 0.000 0.893 7 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 7 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 8 P HA 0.206 nan 4.420 nan 0.000 0.271 8 P C -1.271 175.687 177.300 -0.570 0.000 1.218 8 P CA 0.319 62.675 63.100 -1.241 0.000 0.780 8 P CB 1.015 32.199 31.700 -0.860 0.000 0.901 9 N N -0.244 118.230 118.700 -0.377 0.000 2.591 9 N HA 0.134 4.875 4.740 0.000 0.000 0.263 9 N C 0.692 176.217 175.510 0.024 0.000 1.308 9 N CA -0.552 52.427 53.050 -0.119 0.000 0.837 9 N CB 0.476 38.962 38.487 -0.002 0.000 1.548 9 N HN 0.261 nan 8.380 nan 0.000 0.493 10 H N -0.414 118.707 119.070 0.085 0.000 2.426 10 H HA -0.023 4.534 4.556 0.001 0.000 0.298 10 H C 0.007 175.459 175.328 0.206 0.000 1.107 10 H CA 1.846 57.979 56.048 0.142 0.000 1.298 10 H CB 0.189 30.009 29.762 0.095 0.000 1.377 10 H HN 0.378 nan 8.280 nan 0.000 0.519 11 T N 1.883 116.606 114.554 0.281 0.000 2.829 11 T HA 0.445 4.795 4.350 0.000 0.000 0.282 11 T C 0.170 175.033 174.700 0.272 0.000 0.990 11 T CA -0.687 61.554 62.100 0.234 0.000 1.028 11 T CB 1.199 70.168 68.868 0.169 0.000 0.951 11 T HN 0.182 nan 8.240 nan 0.000 0.460 12 I N 0.594 121.287 120.570 0.206 0.000 2.460 12 I HA 0.621 4.791 4.170 0.000 0.000 0.298 12 I C -0.770 175.421 176.117 0.123 0.000 0.989 12 I CA -1.415 59.962 61.300 0.128 0.000 1.173 12 I CB 1.075 39.050 38.000 -0.040 0.000 1.338 12 I HN 0.526 nan 8.210 nan 0.000 0.456 13 Y N 6.585 126.880 120.300 -0.008 0.000 2.320 13 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 13 Y C -0.924 174.835 175.900 -0.235 0.000 1.055 13 Y CA -0.688 57.308 58.100 -0.174 0.000 1.143 13 Y CB 1.097 39.553 38.460 -0.007 0.000 1.193 13 Y HN 0.535 nan 8.280 nan 0.000 0.477 14 I N 8.074 128.108 120.570 -0.894 0.000 2.468 14 I HA 0.307 4.477 4.170 0.000 0.000 0.284 14 I C -1.002 174.666 176.117 -0.748 0.000 1.038 14 I CA -0.680 60.246 61.300 -0.624 0.000 1.083 14 I CB 1.067 38.839 38.000 -0.380 0.000 1.223 14 I HN 0.675 nan 8.210 nan 0.000 0.443 15 N N 3.976 122.337 118.700 -0.566 0.000 2.890 15 N HA 0.417 5.157 4.740 0.000 0.000 0.317 15 N C 0.181 175.623 175.510 -0.113 0.000 1.355 15 N CA -0.973 51.879 53.050 -0.331 0.000 0.803 15 N CB 0.615 38.974 38.487 -0.214 0.000 1.465 15 N HN 0.570 nan 8.380 nan 0.000 0.591 16 N N -2.169 116.504 118.700 -0.046 0.000 2.829 16 N HA -0.152 4.589 4.740 0.000 0.000 0.250 16 N C -1.314 174.214 175.510 0.029 0.000 1.090 16 N CA 0.482 53.535 53.050 0.005 0.000 0.781 16 N CB -1.464 37.036 38.487 0.022 0.000 1.124 16 N HN 0.555 nan 8.380 nan 0.000 0.559 17 L N 0.191 121.424 121.223 0.017 0.000 2.436 17 L HA 0.228 4.568 4.340 0.000 0.000 0.265 17 L C 1.151 178.056 176.870 0.058 0.000 1.168 17 L CA -0.592 54.293 54.840 0.074 0.000 0.815 17 L CB 0.311 42.404 42.059 0.058 0.000 1.109 17 L HN 0.253 nan 8.230 nan 0.000 0.462 18 N N 1.381 120.124 118.700 0.071 0.000 2.468 18 N HA -0.049 4.692 4.740 0.000 0.000 0.265 18 N C 0.508 176.052 175.510 0.057 0.000 1.199 18 N CA 0.399 53.482 53.050 0.055 0.000 0.928 18 N CB 1.008 39.536 38.487 0.067 0.000 1.059 18 N HN 0.543 nan 8.380 nan 0.000 0.467 19 E N 2.210 122.433 120.200 0.038 0.000 2.299 19 E HA 0.025 4.375 4.350 0.000 0.000 0.193 19 E C 0.870 177.492 176.600 0.037 0.000 0.998 19 E CA 0.532 56.952 56.400 0.034 0.000 0.851 19 E CB 0.322 30.036 29.700 0.024 0.000 0.795 19 E HN 0.530 nan 8.360 nan 0.000 0.492 20 K N 0.605 121.025 120.400 0.033 0.000 2.504 20 K HA -0.022 4.298 4.320 0.000 0.000 0.195 20 K C 0.423 177.047 176.600 0.040 0.000 1.036 20 K CA 0.453 56.755 56.287 0.025 0.000 0.984 20 K CB 0.174 32.678 32.500 0.007 0.000 0.788 20 K HN 0.141 nan 8.250 nan 0.000 0.488 21 I N 2.118 122.731 120.570 0.072 0.000 2.519 21 I HA 0.077 4.248 4.170 0.000 0.000 0.287 21 I C 0.843 177.010 176.117 0.085 0.000 1.047 21 I CA -0.452 60.913 61.300 0.108 0.000 1.381 21 I CB 0.367 38.483 38.000 0.193 0.000 1.417 21 I HN -0.113 nan 8.210 nan 0.000 0.540 22 K N 4.121 124.570 120.400 0.081 0.000 2.149 22 K HA 0.103 4.423 4.320 0.000 0.000 0.245 22 K C 0.988 177.628 176.600 0.067 0.000 1.024 22 K CA -0.477 55.847 56.287 0.062 0.000 0.899 22 K CB 1.078 33.609 32.500 0.052 0.000 1.038 22 K HN 0.423 nan 8.250 nan 0.000 0.496 23 K N 0.875 121.306 120.400 0.051 0.000 2.057 23 K HA -0.153 4.167 4.320 0.000 0.000 0.206 23 K C 1.245 177.875 176.600 0.050 0.000 1.050 23 K CA 1.691 58.007 56.287 0.048 0.000 0.935 23 K CB 0.087 32.609 32.500 0.037 0.000 0.715 23 K HN 0.448 nan 8.250 nan 0.000 0.439 24 D N 0.362 120.789 120.400 0.046 0.000 2.084 24 D HA -0.179 4.461 4.640 0.000 0.000 0.194 24 D C 1.761 178.098 176.300 0.062 0.000 0.990 24 D CA 1.151 55.176 54.000 0.042 0.000 0.826 24 D CB -0.184 40.636 40.800 0.033 0.000 0.971 24 D HN 0.298 nan 8.370 nan 0.000 0.453 25 E N -0.161 120.090 120.200 0.085 0.000 2.031 25 E HA -0.152 4.198 4.350 0.000 0.000 0.193 25 E C 2.053 178.747 176.600 0.157 0.000 0.994 25 E CA 0.332 56.809 56.400 0.128 0.000 0.800 25 E CB -0.080 29.710 29.700 0.150 0.000 0.752 25 E HN -0.011 nan 8.360 nan 0.000 0.447 26 L N 1.704 123.014 121.223 0.145 0.000 1.990 26 L HA -0.256 4.084 4.340 0.000 0.000 0.213 26 L C 1.945 178.886 176.870 0.118 0.000 1.072 26 L CA 1.961 56.886 54.840 0.142 0.000 0.755 26 L CB -0.477 41.648 42.059 0.110 0.000 0.889 26 L HN 0.033 nan 8.230 nan 0.000 0.432 27 K N -0.645 119.807 120.400 0.087 0.000 2.009 27 K HA -0.254 4.066 4.320 0.000 0.000 0.210 27 K C 2.199 178.863 176.600 0.107 0.000 1.049 27 K CA 1.837 58.170 56.287 0.078 0.000 0.929 27 K CB -0.320 32.211 32.500 0.051 0.000 0.714 27 K HN 0.292 nan 8.250 nan 0.000 0.440 28 K N 0.889 121.341 120.400 0.087 0.000 2.113 28 K HA -0.159 4.161 4.320 0.000 0.000 0.208 28 K C 2.080 178.771 176.600 0.151 0.000 1.047 28 K CA 1.835 58.174 56.287 0.087 0.000 0.928 28 K CB 0.034 32.575 32.500 0.067 0.000 0.716 28 K HN 0.005 nan 8.250 nan 0.000 0.446 29 S N 0.970 116.773 115.700 0.172 0.000 2.371 29 S HA -0.051 4.419 4.470 0.000 0.000 0.224 29 S C 1.876 176.536 174.600 0.099 0.000 1.029 29 S CA 0.942 59.267 58.200 0.208 0.000 0.978 29 S CB -0.139 63.243 63.200 0.304 0.000 0.833 29 S HN 0.226 nan 8.310 nan 0.000 0.466 30 L N 0.433 121.688 121.223 0.054 0.000 2.027 30 L HA -0.104 4.236 4.340 0.000 0.000 0.206 30 L C 2.446 179.432 176.870 0.193 0.000 1.074 30 L CA 1.500 56.372 54.840 0.053 0.000 0.745 30 L CB -0.635 41.461 42.059 0.063 0.000 0.898 30 L HN 0.329 nan 8.230 nan 0.000 0.433 31 H N 0.019 119.135 119.070 0.078 0.000 2.319 31 H HA -0.238 4.319 4.556 0.001 0.000 0.297 31 H C 2.164 177.529 175.328 0.062 0.000 1.097 31 H CA 1.929 58.017 56.048 0.068 0.000 1.285 31 H CB 0.068 29.853 29.762 0.039 0.000 1.368 31 H HN 0.337 nan 8.280 nan 0.000 0.495 32 A N -0.071 122.861 122.820 0.187 0.000 2.019 32 A HA -0.086 4.235 4.320 0.000 0.000 0.219 32 A C 2.455 180.025 177.584 -0.023 0.000 1.164 32 A CA 1.508 53.602 52.037 0.095 0.000 0.644 32 A CB -0.495 18.570 19.000 0.108 0.000 0.805 32 A HN 0.535 nan 8.150 nan 0.000 0.449 33 I N -2.489 118.027 120.570 -0.090 0.000 2.339 33 I HA -0.065 4.106 4.170 0.000 0.000 0.245 33 I C 1.425 177.337 176.117 -0.342 0.000 1.096 33 I CA 0.946 62.054 61.300 -0.320 0.000 1.408 33 I CB -0.067 37.578 38.000 -0.593 0.000 1.092 33 I HN 0.292 nan 8.210 nan 0.000 0.423 34 F N 0.513 120.493 119.950 0.049 0.000 2.765 34 F HA 0.007 4.534 4.527 0.000 0.000 0.302 34 F C 2.556 178.513 175.800 0.262 0.000 1.111 34 F CA 0.318 58.519 58.000 0.335 0.000 1.359 34 F CB -0.414 38.799 39.000 0.356 0.000 1.097 34 F HN 0.041 nan 8.300 nan 0.000 0.577 35 S N 0.079 115.835 115.700 0.094 0.000 2.447 35 S HA -0.194 4.276 4.470 0.000 0.000 0.233 35 S C 2.088 176.634 174.600 -0.090 0.000 1.006 35 S CA 0.520 58.726 58.200 0.010 0.000 0.957 35 S CB -0.542 62.611 63.200 -0.078 0.000 0.773 35 S HN 0.439 nan 8.310 nan 0.000 0.507 36 R N -0.196 120.091 120.500 -0.355 0.000 2.303 36 R HA 0.002 4.342 4.340 0.000 0.000 0.225 36 R C 0.442 176.333 176.300 -0.681 0.000 1.114 36 R CA 1.292 57.007 56.100 -0.641 0.000 1.007 36 R CB -0.208 29.478 30.300 -1.023 0.000 0.861 36 R HN 0.597 nan 8.270 nan 0.000 0.471 37 F N -1.990 117.969 119.950 0.015 0.000 2.746 37 F HA 0.424 4.951 4.527 0.000 0.000 0.313 37 F C 1.007 176.750 175.800 -0.096 0.000 1.095 37 F CA 0.316 58.263 58.000 -0.089 0.000 1.224 37 F CB 1.207 40.077 39.000 -0.217 0.000 1.060 37 F HN 0.074 nan 8.300 nan 0.000 0.584 38 G N -0.264 108.658 108.800 0.204 0.000 2.345 38 G HA2 0.133 4.093 3.960 0.000 0.000 0.285 38 G HA3 0.133 4.093 3.960 0.000 0.000 0.285 38 G C -1.722 173.353 174.900 0.292 0.000 1.297 38 G CA -1.052 44.177 45.100 0.214 0.000 0.875 38 G HN -0.149 nan 8.290 nan 0.000 0.506 39 Q N -0.069 119.879 119.800 0.246 0.000 2.274 39 Q HA 0.490 4.830 4.340 0.000 0.000 0.256 39 Q C -0.258 175.823 176.000 0.134 0.000 0.927 39 Q CA -0.205 55.688 55.803 0.150 0.000 0.939 39 Q CB 1.732 30.526 28.738 0.094 0.000 1.201 39 Q HN 0.413 nan 8.270 nan 0.000 0.426 40 I N 3.954 124.497 120.570 -0.044 0.000 2.325 40 I HA 0.012 4.182 4.170 0.000 0.000 0.291 40 I C 1.254 177.316 176.117 -0.093 0.000 1.019 40 I CA -0.130 61.036 61.300 -0.223 0.000 1.302 40 I CB 0.816 38.583 38.000 -0.387 0.000 1.401 40 I HN 0.557 nan 8.210 nan 0.000 0.485 41 L N 3.491 124.663 121.223 -0.084 0.000 2.023 41 L HA 0.106 4.447 4.340 0.000 0.000 0.205 41 L C 0.382 177.238 176.870 -0.023 0.000 1.073 41 L CA 1.190 56.009 54.840 -0.036 0.000 0.745 41 L CB -0.273 41.760 42.059 -0.044 0.000 0.900 41 L HN 0.617 nan 8.230 nan 0.000 0.435 42 D N -1.549 118.821 120.400 -0.049 0.000 2.717 42 D HA 0.435 5.075 4.640 0.000 0.000 0.223 42 D C -1.291 174.982 176.300 -0.044 0.000 1.240 42 D CA -0.463 53.524 54.000 -0.021 0.000 0.801 42 D CB 1.912 42.706 40.800 -0.011 0.000 1.556 42 D HN -0.075 nan 8.370 nan 0.000 0.462 43 I N 2.477 123.042 120.570 -0.009 0.000 2.321 43 I HA 0.281 4.451 4.170 0.000 0.000 0.291 43 I C -0.273 175.857 176.117 0.021 0.000 0.998 43 I CA -0.753 60.537 61.300 -0.017 0.000 1.227 43 I CB 1.218 39.220 38.000 0.003 0.000 1.368 43 I HN 0.168 nan 8.210 nan 0.000 0.466 44 L N 7.808 129.065 121.223 0.056 0.000 2.259 44 L HA 0.465 4.805 4.340 0.000 0.000 0.288 44 L C -0.425 176.513 176.870 0.112 0.000 1.051 44 L CA -0.312 54.590 54.840 0.102 0.000 0.824 44 L CB 1.029 43.180 42.059 0.153 0.000 1.206 44 L HN 0.319 nan 8.230 nan 0.000 0.429 45 V N 2.970 122.926 119.914 0.070 0.000 2.483 45 V HA 0.539 4.659 4.120 0.000 0.000 0.297 45 V C -0.029 176.099 176.094 0.056 0.000 1.027 45 V CA -0.477 61.853 62.300 0.051 0.000 0.855 45 V CB 2.205 34.046 31.823 0.030 0.000 0.995 45 V HN 0.871 nan 8.190 nan 0.000 0.424 46 S N 4.278 120.016 115.700 0.062 0.000 2.548 46 S HA 0.653 5.123 4.470 0.000 0.000 0.286 46 S C -0.216 174.412 174.600 0.047 0.000 1.098 46 S CA -1.013 57.220 58.200 0.055 0.000 0.930 46 S CB 2.353 65.592 63.200 0.065 0.000 1.070 46 S HN 0.615 nan 8.310 nan 0.000 0.480 47 R N 1.109 121.633 120.500 0.040 0.000 2.552 47 R HA 0.245 4.585 4.340 0.000 0.000 0.314 47 R C 0.303 176.624 176.300 0.035 0.000 1.041 47 R CA -0.086 56.035 56.100 0.035 0.000 1.076 47 R CB 0.325 30.644 30.300 0.032 0.000 1.290 47 R HN 0.829 nan 8.270 nan 0.000 0.563 48 S N 0.045 115.769 115.700 0.040 0.000 2.579 48 S HA -0.008 4.462 4.470 0.000 0.000 0.275 48 S C 1.392 176.016 174.600 0.040 0.000 1.345 48 S CA -0.719 57.504 58.200 0.039 0.000 1.031 48 S CB 1.093 64.318 63.200 0.043 0.000 0.892 48 S HN 0.226 nan 8.310 nan 0.000 0.529 49 L N 1.451 122.695 121.223 0.034 0.000 2.040 49 L HA -0.240 4.101 4.340 0.000 0.000 0.228 49 L C 2.179 179.074 176.870 0.041 0.000 1.092 49 L CA 2.082 56.942 54.840 0.033 0.000 0.805 49 L CB -0.726 41.350 42.059 0.029 0.000 0.905 49 L HN 0.750 nan 8.230 nan 0.000 0.443 50 K N -1.415 119.015 120.400 0.049 0.000 2.366 50 K HA 0.053 4.373 4.320 0.000 0.000 0.198 50 K C 1.538 178.186 176.600 0.079 0.000 1.044 50 K CA 0.658 56.982 56.287 0.062 0.000 0.973 50 K CB -0.031 32.507 32.500 0.065 0.000 0.767 50 K HN 0.394 nan 8.250 nan 0.000 0.475 51 M N 0.470 120.114 119.600 0.073 0.000 2.333 51 M HA 0.108 4.589 4.480 0.000 0.000 0.257 51 M C 0.055 176.379 176.300 0.041 0.000 1.078 51 M CA -0.017 55.331 55.300 0.081 0.000 1.005 51 M CB 0.038 32.700 32.600 0.103 0.000 1.444 51 M HN -0.087 nan 8.290 nan 0.000 0.496 52 R N 0.123 120.643 120.500 0.034 0.000 2.734 52 R HA 0.287 4.627 4.340 0.000 0.000 0.266 52 R C 1.175 177.475 176.300 -0.001 0.000 1.044 52 R CA 0.705 56.817 56.100 0.020 0.000 1.128 52 R CB -0.230 30.084 30.300 0.024 0.000 1.010 52 R HN 0.460 nan 8.270 nan 0.000 0.461 53 G N 1.030 109.826 108.800 -0.006 0.000 2.296 53 G HA2 -0.325 3.635 3.960 0.000 0.000 0.282 53 G HA3 -0.325 3.635 3.960 0.000 0.000 0.282 53 G C -0.209 174.636 174.900 -0.092 0.000 1.014 53 G CA 1.120 46.207 45.100 -0.022 0.000 0.812 53 G HN 0.705 nan 8.290 nan 0.000 0.508 54 Q N -2.062 117.654 119.800 -0.141 0.000 2.418 54 Q HA 0.840 5.181 4.340 0.000 0.000 0.282 54 Q C -0.686 175.108 176.000 -0.343 0.000 1.044 54 Q CA -0.675 54.929 55.803 -0.332 0.000 0.813 54 Q CB 1.955 30.446 28.738 -0.411 0.000 1.428 54 Q HN 1.323 nan 8.270 nan 0.000 0.402 55 A N 1.179 123.669 122.820 -0.550 0.000 2.594 55 A HA 0.857 5.177 4.320 0.000 0.000 0.291 55 A C -1.892 175.278 177.584 -0.690 0.000 1.105 55 A CA -0.728 51.053 52.037 -0.427 0.000 0.694 55 A CB 1.462 20.316 19.000 -0.244 0.000 1.291 55 A HN 0.584 nan 8.150 nan 0.000 0.410 56 F N 0.458 120.343 119.950 -0.110 0.000 2.518 56 F HA 0.556 5.083 4.527 0.000 0.000 0.323 56 F C -0.213 175.489 175.800 -0.164 0.000 1.129 56 F CA -0.654 57.288 58.000 -0.097 0.000 0.920 56 F CB 2.537 41.525 39.000 -0.020 0.000 1.160 56 F HN 0.281 nan 8.300 nan 0.000 0.440 57 V N 5.323 125.191 119.914 -0.076 0.000 2.378 57 V HA 0.415 4.535 4.120 0.000 0.000 0.288 57 V C -0.098 175.835 176.094 -0.268 0.000 1.016 57 V CA -0.680 61.443 62.300 -0.296 0.000 0.840 57 V CB 1.536 32.989 31.823 -0.617 0.000 0.994 57 V HN 0.528 nan 8.190 nan 0.000 0.431 58 I N 5.435 125.854 120.570 -0.253 0.000 2.312 58 I HA 0.445 4.615 4.170 0.000 0.000 0.290 58 I C -0.488 175.499 176.117 -0.217 0.000 1.008 58 I CA -0.079 61.144 61.300 -0.128 0.000 1.226 58 I CB 0.804 38.770 38.000 -0.056 0.000 1.371 58 I HN 0.354 nan 8.210 nan 0.000 0.468 59 F N 4.958 124.951 119.950 0.071 0.000 2.450 59 F HA 0.371 4.899 4.527 0.001 0.000 0.328 59 F C 1.508 177.370 175.800 0.104 0.000 1.068 59 F CA -0.515 57.538 58.000 0.088 0.000 1.007 59 F CB 1.193 40.260 39.000 0.111 0.000 1.251 59 F HN 0.412 nan 8.300 nan 0.000 0.492 60 K N 0.217 120.820 120.400 0.339 0.000 1.985 60 K HA -0.101 4.219 4.320 0.000 0.000 0.210 60 K C 0.208 176.965 176.600 0.261 0.000 1.047 60 K CA 1.426 57.827 56.287 0.191 0.000 0.932 60 K CB 0.003 32.596 32.500 0.156 0.000 0.716 60 K HN 0.680 nan 8.250 nan 0.000 0.439 61 E N -0.170 120.209 120.200 0.299 0.000 2.249 61 E HA 0.091 4.441 4.350 0.000 0.000 0.263 61 E C 1.149 177.854 176.600 0.175 0.000 0.950 61 E CA -0.381 56.186 56.400 0.278 0.000 0.827 61 E CB 1.691 31.465 29.700 0.124 0.000 1.220 61 E HN -0.119 nan 8.360 nan 0.000 0.411 62 V N 1.022 120.868 119.914 -0.114 0.000 2.515 62 V HA -0.265 3.855 4.120 0.000 0.000 0.250 62 V C 2.515 178.551 176.094 -0.097 0.000 1.058 62 V CA 2.303 64.458 62.300 -0.242 0.000 1.064 62 V CB -1.211 30.387 31.823 -0.376 0.000 0.675 62 V HN 0.798 nan 8.190 nan 0.000 0.461 63 S N 0.299 115.955 115.700 -0.074 0.000 2.382 63 S HA -0.223 4.247 4.470 0.000 0.000 0.228 63 S C 2.067 176.595 174.600 -0.120 0.000 1.027 63 S CA 1.692 59.853 58.200 -0.065 0.000 0.991 63 S CB -0.717 62.459 63.200 -0.039 0.000 0.823 63 S HN 0.506 nan 8.310 nan 0.000 0.469 64 S N 2.452 118.053 115.700 -0.165 0.000 2.370 64 S HA -0.013 4.458 4.470 0.000 0.000 0.226 64 S C 2.317 176.423 174.600 -0.822 0.000 1.033 64 S CA 1.208 59.161 58.200 -0.411 0.000 1.011 64 S CB -0.872 62.104 63.200 -0.373 0.000 0.852 64 S HN 0.811 nan 8.310 nan 0.000 0.457 65 A N 1.101 123.595 122.820 -0.543 0.000 1.898 65 A HA -0.084 4.236 4.320 0.000 0.000 0.216 65 A C 2.333 179.795 177.584 -0.204 0.000 1.181 65 A CA 1.932 53.785 52.037 -0.307 0.000 0.620 65 A CB -1.229 17.866 19.000 0.158 0.000 0.819 65 A HN 0.483 nan 8.150 nan 0.000 0.442 66 T N 0.933 115.453 114.554 -0.057 0.000 2.708 66 T HA -0.143 4.207 4.350 0.000 0.000 0.266 66 T C 1.850 176.451 174.700 -0.165 0.000 1.037 66 T CA 1.390 63.488 62.100 -0.002 0.000 1.146 66 T CB -0.443 68.468 68.868 0.071 0.000 0.865 66 T HN 0.514 nan 8.240 nan 0.000 0.435 67 N N 1.736 120.315 118.700 -0.203 0.000 2.036 67 N HA -0.113 4.628 4.740 0.000 0.000 0.195 67 N C 2.230 177.400 175.510 -0.567 0.000 1.037 67 N CA 1.551 54.478 53.050 -0.205 0.000 0.855 67 N CB -0.656 37.818 38.487 -0.022 0.000 1.033 67 N HN 0.429 nan 8.380 nan 0.000 0.423 68 A N 1.703 123.921 122.820 -1.005 0.000 1.865 68 A HA -0.118 4.202 4.320 0.000 0.000 0.217 68 A C 2.385 179.578 177.584 -0.652 0.000 1.191 68 A CA 1.250 52.404 52.037 -1.471 0.000 0.623 68 A CB -0.940 17.572 19.000 -0.812 0.000 0.826 68 A HN 0.314 nan 8.150 nan 0.000 0.444 69 L N -0.923 120.042 121.223 -0.430 0.000 2.083 69 L HA -0.148 4.193 4.340 0.000 0.000 0.209 69 L C 2.521 179.250 176.870 -0.234 0.000 1.083 69 L CA 1.553 56.198 54.840 -0.325 0.000 0.752 69 L CB -0.183 41.582 42.059 -0.489 0.000 0.899 69 L HN 0.315 nan 8.230 nan 0.000 0.433 70 R N -1.392 118.980 120.500 -0.213 0.000 2.200 70 R HA 0.073 4.414 4.340 0.000 0.000 0.208 70 R C 1.880 178.129 176.300 -0.085 0.000 1.033 70 R CA 0.973 57.002 56.100 -0.118 0.000 1.000 70 R CB 0.082 30.336 30.300 -0.077 0.000 0.906 70 R HN 0.332 nan 8.270 nan 0.000 0.462 71 S N -0.167 115.458 115.700 -0.125 0.000 2.511 71 S HA 0.218 4.688 4.470 0.000 0.000 0.214 71 S C 1.282 175.856 174.600 -0.043 0.000 0.997 71 S CA 0.245 58.419 58.200 -0.043 0.000 0.908 71 S CB 0.556 63.789 63.200 0.055 0.000 0.803 71 S HN 0.145 nan 8.310 nan 0.000 0.504 72 M N 0.823 120.368 119.600 -0.092 0.000 2.412 72 M HA 0.301 4.781 4.480 0.000 0.000 0.315 72 M C 0.047 176.389 176.300 0.069 0.000 1.092 72 M CA 0.042 55.310 55.300 -0.053 0.000 0.974 72 M CB -0.158 32.358 32.600 -0.142 0.000 1.437 72 M HN 0.111 nan 8.290 nan 0.000 0.524 73 Q N 1.600 121.423 119.800 0.037 0.000 2.281 73 Q HA 0.396 4.736 4.340 0.000 0.000 0.267 73 Q C 1.024 177.078 176.000 0.090 0.000 1.053 73 Q CA 1.350 57.181 55.803 0.046 0.000 0.905 73 Q CB 0.232 28.973 28.738 0.005 0.000 1.195 73 Q HN 0.641 nan 8.270 nan 0.000 0.398 74 G N 4.028 112.888 108.800 0.101 0.000 2.176 74 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 74 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 74 G C -0.362 174.621 174.900 0.139 0.000 1.024 74 G CA 0.107 45.265 45.100 0.097 0.000 0.755 74 G HN 0.626 nan 8.290 nan 0.000 0.507 75 F N 1.999 121.971 119.950 0.036 0.000 2.471 75 F HA 0.530 5.057 4.527 0.000 0.000 0.365 75 F C -1.743 174.112 175.800 0.092 0.000 1.095 75 F CA -2.627 55.401 58.000 0.046 0.000 1.174 75 F CB 0.997 40.008 39.000 0.018 0.000 1.105 75 F HN -0.042 nan 8.300 nan 0.000 0.535 76 P HA 0.011 nan 4.420 nan 0.000 0.268 76 P C -1.212 175.931 177.300 -0.261 0.000 1.282 76 P CA 0.424 63.357 63.100 -0.279 0.000 0.880 76 P CB -0.237 31.295 31.700 -0.280 0.000 0.971 77 F N 4.787 124.665 119.950 -0.120 0.000 2.445 77 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 77 F C -0.180 175.709 175.800 0.150 0.000 1.125 77 F CA -0.871 57.141 58.000 0.020 0.000 0.983 77 F CB 0.471 39.515 39.000 0.074 0.000 1.198 77 F HN 0.342 nan 8.300 nan 0.000 0.436 78 Y N 6.035 126.011 120.300 -0.541 0.000 3.091 78 Y HA -0.297 4.253 4.550 0.000 0.000 0.189 78 Y C 0.990 176.738 175.900 -0.254 0.000 1.520 78 Y CA 0.540 58.344 58.100 -0.493 0.000 1.121 78 Y CB -0.935 37.069 38.460 -0.759 0.000 1.411 78 Y HN 0.854 nan 8.280 nan 0.000 0.459 79 D N -0.291 120.075 120.400 -0.056 0.000 3.006 79 D HA -0.221 4.419 4.640 0.000 0.000 0.208 79 D C -0.307 175.977 176.300 -0.027 0.000 1.116 79 D CA 2.150 56.117 54.000 -0.053 0.000 0.998 79 D CB -0.326 40.436 40.800 -0.064 0.000 1.124 79 D HN 0.649 nan 8.370 nan 0.000 0.413 80 K N 0.256 120.655 120.400 -0.002 0.000 2.541 80 K HA 0.385 4.705 4.320 0.000 0.000 0.250 80 K C -2.653 173.982 176.600 0.058 0.000 0.950 80 K CA -1.775 54.526 56.287 0.025 0.000 0.805 80 K CB 2.597 35.121 32.500 0.039 0.000 1.166 80 K HN -0.089 nan 8.250 nan 0.000 0.430 81 P HA -0.000 nan 4.420 nan 0.000 0.265 81 P C -0.411 176.943 177.300 0.091 0.000 1.222 81 P CA 0.230 63.362 63.100 0.054 0.000 0.767 81 P CB 0.440 32.157 31.700 0.029 0.000 0.801 82 M N 3.102 122.787 119.600 0.142 0.000 2.245 82 M HA 0.127 4.607 4.480 0.000 0.000 0.330 82 M C 1.014 177.357 176.300 0.071 0.000 1.098 82 M CA 0.583 55.956 55.300 0.121 0.000 1.172 82 M CB 0.393 33.087 32.600 0.157 0.000 1.467 82 M HN 0.230 nan 8.290 nan 0.000 0.454 83 R N 2.909 123.425 120.500 0.028 0.000 2.275 83 R HA 0.571 4.911 4.340 0.000 0.000 0.326 83 R C -1.625 174.666 176.300 -0.015 0.000 0.973 83 R CA -0.244 55.867 56.100 0.017 0.000 0.854 83 R CB 0.511 30.827 30.300 0.027 0.000 1.156 83 R HN 0.693 nan 8.270 nan 0.000 0.487 84 I N 5.100 125.661 120.570 -0.014 0.000 2.404 84 I HA 0.281 4.451 4.170 0.000 0.000 0.293 84 I C -0.235 175.846 176.117 -0.060 0.000 0.992 84 I CA -0.539 60.727 61.300 -0.056 0.000 1.149 84 I CB 1.773 39.729 38.000 -0.073 0.000 1.315 84 I HN 0.627 nan 8.210 nan 0.000 0.446 85 Q N 4.627 124.418 119.800 -0.015 0.000 2.501 85 Q HA 0.472 4.813 4.340 0.000 0.000 0.288 85 Q C -1.649 174.340 176.000 -0.018 0.000 1.051 85 Q CA -1.078 54.696 55.803 -0.048 0.000 0.788 85 Q CB 1.643 30.423 28.738 0.070 0.000 1.469 85 Q HN 0.352 nan 8.270 nan 0.000 0.416 86 Y N 0.755 121.099 120.300 0.072 0.000 2.497 86 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 86 Y C 0.749 176.716 175.900 0.112 0.000 1.199 86 Y CA 0.265 58.411 58.100 0.076 0.000 1.425 86 Y CB 0.613 39.090 38.460 0.029 0.000 1.291 86 Y HN 0.709 nan 8.280 nan 0.000 0.562 87 A N 4.051 127.069 122.820 0.329 0.000 2.492 87 A HA 0.113 4.433 4.320 0.000 0.000 0.254 87 A C 1.320 178.989 177.584 0.142 0.000 1.091 87 A CA -0.473 51.725 52.037 0.268 0.000 0.768 87 A CB 0.089 19.256 19.000 0.279 0.000 1.028 87 A HN 0.958 nan 8.150 nan 0.000 0.498 88 K N 1.421 121.862 120.400 0.070 0.000 2.288 88 K HA -0.009 4.311 4.320 0.000 0.000 0.201 88 K C -0.201 176.401 176.600 0.003 0.000 1.048 88 K CA 1.325 57.626 56.287 0.024 0.000 0.956 88 K CB -0.162 32.332 32.500 -0.010 0.000 0.746 88 K HN 0.510 nan 8.250 nan 0.000 0.461 89 T N 1.809 116.360 114.554 -0.005 0.000 2.876 89 T HA 0.196 4.547 4.350 0.000 0.000 0.289 89 T C -1.206 173.478 174.700 -0.026 0.000 1.014 89 T CA -1.011 61.074 62.100 -0.024 0.000 0.986 89 T CB 1.785 70.626 68.868 -0.044 0.000 1.021 89 T HN 0.030 nan 8.240 nan 0.000 0.458 90 D N 2.030 122.421 120.400 -0.014 0.000 2.455 90 D HA 0.142 4.782 4.640 0.000 0.000 0.241 90 D C 0.372 176.649 176.300 -0.038 0.000 1.138 90 D CA 0.308 54.309 54.000 0.002 0.000 0.877 90 D CB 0.584 41.397 40.800 0.020 0.000 1.187 90 D HN 0.317 nan 8.370 nan 0.000 0.451 91 S N 1.124 116.800 115.700 -0.041 0.000 2.568 91 S HA -0.071 4.399 4.470 0.000 0.000 0.282 91 S C 1.277 175.839 174.600 -0.064 0.000 1.338 91 S CA -0.543 57.605 58.200 -0.086 0.000 1.045 91 S CB 0.906 64.059 63.200 -0.079 0.000 0.873 91 S HN 0.387 nan 8.310 nan 0.000 0.516 92 D N 1.495 121.850 120.400 -0.075 0.000 2.271 92 D HA -0.112 4.528 4.640 0.000 0.000 0.207 92 D C 1.516 177.789 176.300 -0.045 0.000 0.983 92 D CA 1.051 55.018 54.000 -0.055 0.000 0.878 92 D CB 0.077 40.844 40.800 -0.055 0.000 0.920 92 D HN 0.532 nan 8.370 nan 0.000 0.479 93 I N 0.149 120.690 120.570 -0.048 0.000 2.286 93 I HA -0.208 3.962 4.170 0.000 0.000 0.245 93 I C 2.284 178.369 176.117 -0.054 0.000 1.104 93 I CA 0.582 61.853 61.300 -0.047 0.000 1.397 93 I CB -0.059 37.911 38.000 -0.050 0.000 1.072 93 I HN -0.043 nan 8.210 nan 0.000 0.417 94 I N 0.944 121.480 120.570 -0.056 0.000 2.353 94 I HA -0.150 4.020 4.170 0.000 0.000 0.248 94 I C 2.475 178.575 176.117 -0.028 0.000 1.119 94 I CA 0.996 62.261 61.300 -0.059 0.000 1.417 94 I CB -0.552 37.432 38.000 -0.026 0.000 1.078 94 I HN 0.084 nan 8.210 nan 0.000 0.421 95 A N 0.571 123.378 122.820 -0.021 0.000 2.264 95 A HA -0.034 4.286 4.320 0.000 0.000 0.207 95 A C 1.100 178.672 177.584 -0.019 0.000 1.196 95 A CA 0.872 52.899 52.037 -0.016 0.000 0.778 95 A CB -0.462 18.526 19.000 -0.020 0.000 0.779 95 A HN 0.380 nan 8.150 nan 0.000 0.483 96 K N 0.000 120.385 120.400 -0.024 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 96 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543