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 3kdf_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVDXXDLPRS RINAGXLAQF IDKPVCFVGR LEKIHPTGKX FILSDGEGKN DATA SEQUENCE GTIELXEPLD EEISGIVEVV GRVTAKATIL CTSYVQFKED SHPFDLGLYN DATA SEQUENCE EAVKIIHDFP QFYPLGIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 V N -0.095 119.828 119.914 0.015 0.000 2.843 2 V HA 0.544 4.665 4.120 0.000 0.000 0.305 2 V C 0.369 176.474 176.094 0.019 0.000 1.065 2 V CA 0.074 62.383 62.300 0.016 0.000 1.116 2 V CB 0.388 32.222 31.823 0.018 0.000 0.968 2 V HN 0.953 nan 8.190 nan 0.000 0.487 7 L N 1.058 122.301 121.223 0.034 0.000 2.313 7 L HA 0.567 4.907 4.340 0.000 0.000 0.268 7 L C -2.182 174.717 176.870 0.048 0.000 1.010 7 L CA -1.843 53.021 54.840 0.040 0.000 0.814 7 L CB 1.301 43.388 42.059 0.046 0.000 1.304 7 L HN -0.357 nan 8.230 nan 0.000 0.441 8 P HA 0.242 nan 4.420 nan 0.000 0.271 8 P C -1.301 176.054 177.300 0.091 0.000 1.216 8 P CA -0.188 62.952 63.100 0.066 0.000 0.771 8 P CB 0.494 32.233 31.700 0.066 0.000 0.864 9 R N 1.413 121.973 120.500 0.100 0.000 2.480 9 R HA 0.475 4.816 4.340 0.000 0.000 0.306 9 R C -0.437 175.939 176.300 0.128 0.000 0.958 9 R CA -0.456 55.713 56.100 0.114 0.000 0.861 9 R CB 1.412 31.773 30.300 0.102 0.000 1.171 9 R HN 0.362 nan 8.270 nan 0.000 0.445 10 S N 2.535 118.313 115.700 0.131 0.000 2.523 10 S HA 0.274 4.744 4.470 0.000 0.000 0.275 10 S C -0.014 174.610 174.600 0.040 0.000 1.281 10 S CA -0.644 57.621 58.200 0.109 0.000 1.050 10 S CB 0.764 64.038 63.200 0.123 0.000 0.937 10 S HN 0.354 nan 8.310 nan 0.000 0.492 11 R N 2.518 123.073 120.500 0.092 0.000 2.296 11 R HA 0.419 4.760 4.340 0.000 0.000 0.323 11 R C 0.143 176.465 176.300 0.037 0.000 1.067 11 R CA 0.004 56.156 56.100 0.087 0.000 0.946 11 R CB -0.140 30.229 30.300 0.115 0.000 0.991 11 R HN 0.650 nan 8.270 nan 0.000 0.448 12 I N -0.543 119.974 120.570 -0.088 0.000 3.239 12 I HA 0.570 4.740 4.170 0.000 0.000 0.314 12 I C -0.773 175.208 176.117 -0.226 0.000 1.126 12 I CA -1.393 59.772 61.300 -0.226 0.000 0.973 12 I CB 2.287 40.042 38.000 -0.410 0.000 1.252 12 I HN 0.416 nan 8.210 nan 0.000 0.463 13 N N 1.377 119.960 118.700 -0.195 0.000 2.890 13 N HA 0.592 5.333 4.740 0.000 0.000 0.317 13 N C 0.375 175.940 175.510 0.093 0.000 1.355 13 N CA -0.355 52.575 53.050 -0.202 0.000 0.803 13 N CB 0.987 39.389 38.487 -0.141 0.000 1.465 13 N HN 0.794 nan 8.380 nan 0.000 0.591 14 A N -0.590 122.373 122.820 0.238 0.000 1.969 14 A HA 0.214 4.534 4.320 0.000 0.000 0.218 14 A C 1.271 178.943 177.584 0.147 0.000 1.169 14 A CA 1.203 53.435 52.037 0.326 0.000 0.635 14 A CB -1.510 17.665 19.000 0.292 0.000 0.810 14 A HN 0.804 nan 8.150 nan 0.000 0.445 18 A N 0.814 123.696 122.820 0.104 0.000 1.930 18 A HA -0.203 4.118 4.320 0.000 0.000 0.217 18 A C 1.900 179.524 177.584 0.066 0.000 1.175 18 A CA 1.872 53.949 52.037 0.067 0.000 0.627 18 A CB -0.453 18.572 19.000 0.041 0.000 0.815 18 A HN 0.651 nan 8.150 nan 0.000 0.443 19 Q N -2.405 117.453 119.800 0.097 0.000 2.482 19 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 19 Q C 0.283 176.222 176.000 -0.102 0.000 0.961 19 Q CA 0.624 56.435 55.803 0.012 0.000 0.945 19 Q CB -0.263 28.482 28.738 0.011 0.000 1.012 19 Q HN 0.584 nan 8.270 nan 0.000 0.515 20 F N 1.007 120.963 119.950 0.009 0.000 2.735 20 F HA 0.336 4.863 4.527 0.000 0.000 0.304 20 F C 0.063 175.875 175.800 0.020 0.000 1.119 20 F CA -0.958 57.056 58.000 0.023 0.000 1.280 20 F CB 0.760 39.784 39.000 0.040 0.000 0.994 20 F HN -0.020 nan 8.300 nan 0.000 0.520 21 I N 1.449 122.077 120.570 0.097 0.000 2.826 21 I HA -0.165 4.005 4.170 0.000 0.000 0.295 21 I C 1.128 177.275 176.117 0.050 0.000 1.213 21 I CA 1.021 62.357 61.300 0.060 0.000 1.436 21 I CB -0.388 37.625 38.000 0.022 0.000 1.348 21 I HN 0.379 nan 8.210 nan 0.000 0.570 22 D N 2.970 123.402 120.400 0.054 0.000 3.028 22 D HA -0.193 4.447 4.640 0.000 0.000 0.207 22 D C 0.110 176.451 176.300 0.068 0.000 1.100 22 D CA 1.374 55.401 54.000 0.045 0.000 0.995 22 D CB -0.371 40.442 40.800 0.022 0.000 1.108 22 D HN 0.637 nan 8.370 nan 0.000 0.421 23 K N 0.259 120.729 120.400 0.118 0.000 2.110 23 K HA 0.518 4.839 4.320 0.000 0.000 0.263 23 K C -2.576 174.124 176.600 0.167 0.000 0.975 23 K CA -1.808 54.579 56.287 0.166 0.000 0.895 23 K CB 1.302 33.976 32.500 0.289 0.000 1.060 23 K HN -0.018 nan 8.250 nan 0.000 0.448 24 P HA 0.002 nan 4.420 nan 0.000 0.271 24 P C -0.864 176.518 177.300 0.138 0.000 1.220 24 P CA -0.329 62.843 63.100 0.119 0.000 0.768 24 P CB 0.731 32.491 31.700 0.101 0.000 0.848 25 V N 1.081 121.059 119.914 0.108 0.000 3.160 25 V HA 0.723 4.843 4.120 0.000 0.000 0.310 25 V C -1.214 174.940 176.094 0.101 0.000 1.181 25 V CA -1.057 61.293 62.300 0.085 0.000 1.047 25 V CB 2.135 33.987 31.823 0.050 0.000 1.068 25 V HN 0.657 nan 8.190 nan 0.000 0.441 26 C N 3.061 122.424 119.300 0.106 0.000 2.381 26 C HA 0.795 5.255 4.460 0.000 0.000 0.328 26 C C -1.081 174.007 174.990 0.164 0.000 1.190 26 C CA -0.500 58.600 59.018 0.136 0.000 1.369 26 C CB -0.045 27.777 27.740 0.136 0.000 2.029 26 C HN 0.935 nan 8.230 nan 0.000 0.448 27 F N 6.360 126.319 119.950 0.015 0.000 2.427 27 F HA 0.699 5.227 4.527 0.000 0.000 0.348 27 F C -0.603 175.166 175.800 -0.052 0.000 1.125 27 F CA -0.551 57.451 58.000 0.003 0.000 0.989 27 F CB 1.502 40.491 39.000 -0.020 0.000 1.165 27 F HN 0.411 nan 8.300 nan 0.000 0.442 28 V N 5.831 125.585 119.914 -0.267 0.000 2.398 28 V HA 0.908 5.029 4.120 0.000 0.000 0.286 28 V C 0.190 176.100 176.094 -0.306 0.000 1.026 28 V CA -0.152 61.919 62.300 -0.382 0.000 0.868 28 V CB 0.915 32.249 31.823 -0.814 0.000 0.982 28 V HN 1.006 nan 8.190 nan 0.000 0.443 29 G N 3.859 112.595 108.800 -0.108 0.000 2.608 29 G HA2 0.539 4.500 3.960 0.000 0.000 0.291 29 G HA3 0.539 4.500 3.960 0.000 0.000 0.291 29 G C -1.566 173.351 174.900 0.028 0.000 1.425 29 G CA -0.995 44.133 45.100 0.047 0.000 0.787 29 G HN 0.599 nan 8.290 nan 0.000 0.484 30 R N 0.087 120.628 120.500 0.069 0.000 2.254 30 R HA 0.458 4.798 4.340 0.000 0.000 0.318 30 R C -0.250 176.083 176.300 0.055 0.000 1.031 30 R CA -0.684 55.443 56.100 0.045 0.000 0.905 30 R CB 0.901 31.234 30.300 0.055 0.000 1.050 30 R HN 0.448 nan 8.270 nan 0.000 0.456 31 L N 4.307 125.539 121.223 0.016 0.000 2.513 31 L HA 0.006 4.346 4.340 0.000 0.000 0.272 31 L C 0.513 177.397 176.870 0.024 0.000 1.187 31 L CA 0.915 55.762 54.840 0.011 0.000 0.895 31 L CB 0.739 42.750 42.059 -0.081 0.000 1.147 31 L HN 0.761 nan 8.230 nan 0.000 0.483 32 E N 4.039 124.268 120.200 0.049 0.000 2.330 32 E HA 0.124 4.474 4.350 0.000 0.000 0.200 32 E C -0.222 176.398 176.600 0.033 0.000 0.922 32 E CA 0.309 56.733 56.400 0.040 0.000 0.935 32 E CB 0.406 30.136 29.700 0.049 0.000 0.917 32 E HN 0.638 nan 8.360 nan 0.000 0.491 33 K N 0.322 120.751 120.400 0.048 0.000 2.600 33 K HA 0.292 4.612 4.320 0.000 0.000 0.262 33 K C -1.776 174.874 176.600 0.083 0.000 0.935 33 K CA -0.339 55.975 56.287 0.045 0.000 0.866 33 K CB 0.965 33.490 32.500 0.041 0.000 1.354 33 K HN -0.138 nan 8.250 nan 0.000 0.419 34 I N 3.724 124.329 120.570 0.058 0.000 2.378 34 I HA 0.238 4.408 4.170 0.000 0.000 0.291 34 I C 0.304 176.483 176.117 0.102 0.000 0.992 34 I CA -1.099 60.259 61.300 0.096 0.000 1.154 34 I CB 1.388 39.401 38.000 0.023 0.000 1.315 34 I HN 0.615 nan 8.210 nan 0.000 0.448 35 H N 8.230 127.329 119.070 0.049 0.000 2.897 35 H HA 0.078 4.634 4.556 0.000 0.000 0.347 35 H C -1.826 173.514 175.328 0.019 0.000 1.068 35 H CA -0.945 55.118 56.048 0.026 0.000 1.426 35 H CB 1.606 31.379 29.762 0.019 0.000 1.410 35 H HN 0.356 nan 8.280 nan 0.000 0.597 36 P HA -0.152 nan 4.420 nan 0.000 0.218 36 P C 1.282 178.590 177.300 0.012 0.000 1.146 36 P CA 2.107 65.105 63.100 -0.170 0.000 0.813 36 P CB 0.010 31.540 31.700 -0.283 0.000 0.778 37 T N -5.292 109.402 114.554 0.234 0.000 3.085 37 T HA 0.174 4.525 4.350 0.000 0.000 0.263 37 T C 1.622 176.416 174.700 0.156 0.000 1.127 37 T CA 0.614 62.846 62.100 0.220 0.000 1.103 37 T CB -1.127 67.898 68.868 0.261 0.000 0.921 37 T HN 0.247 nan 8.240 nan 0.000 0.510 38 G N 1.246 110.150 108.800 0.173 0.000 2.160 38 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 38 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 38 G C -0.005 174.969 174.900 0.122 0.000 1.008 38 G CA 0.537 45.709 45.100 0.121 0.000 0.724 38 G HN 0.646 nan 8.290 nan 0.000 0.514 42 I N 3.422 124.081 120.570 0.147 0.000 2.441 42 I HA 0.567 4.737 4.170 0.000 0.000 0.295 42 I C -0.740 175.446 176.117 0.115 0.000 0.994 42 I CA -0.753 60.569 61.300 0.037 0.000 1.144 42 I CB 1.589 39.608 38.000 0.033 0.000 1.314 42 I HN 0.600 nan 8.210 nan 0.000 0.445 43 L N 4.796 126.050 121.223 0.052 0.000 2.362 43 L HA 0.493 4.833 4.340 0.000 0.000 0.271 43 L C 0.123 177.105 176.870 0.187 0.000 1.002 43 L CA -0.601 54.328 54.840 0.149 0.000 0.818 43 L CB 2.303 44.503 42.059 0.234 0.000 1.298 43 L HN 0.659 nan 8.230 nan 0.000 0.420 44 S N -0.750 115.063 115.700 0.188 0.000 2.475 44 S HA 0.525 4.995 4.470 0.000 0.000 0.298 44 S C -0.697 174.014 174.600 0.186 0.000 1.119 44 S CA -0.983 57.325 58.200 0.179 0.000 1.085 44 S CB 1.798 65.061 63.200 0.105 0.000 1.028 44 S HN 0.624 nan 8.310 nan 0.000 0.489 45 D N 1.572 122.076 120.400 0.174 0.000 2.440 45 D HA 0.347 4.987 4.640 0.000 0.000 0.269 45 D C 1.380 177.711 176.300 0.052 0.000 1.249 45 D CA -0.408 53.616 54.000 0.041 0.000 1.055 45 D CB -0.412 40.352 40.800 -0.059 0.000 1.104 45 D HN 0.583 nan 8.370 nan 0.000 0.561 46 G N -1.610 107.217 108.800 0.045 0.000 2.776 46 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 46 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 46 G C 0.705 175.625 174.900 0.033 0.000 1.145 46 G CA -0.014 45.120 45.100 0.057 0.000 0.791 46 G HN 0.561 nan 8.290 nan 0.000 0.530 47 E N -0.643 119.574 120.200 0.030 0.000 2.538 47 E HA 0.275 4.625 4.350 0.000 0.000 0.207 47 E C 1.557 178.178 176.600 0.036 0.000 1.002 47 E CA 0.073 56.489 56.400 0.026 0.000 0.952 47 E CB 0.511 30.223 29.700 0.020 0.000 1.031 47 E HN 0.276 nan 8.360 nan 0.000 0.476 48 G N 2.530 111.358 108.800 0.048 0.000 2.153 48 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 48 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 48 G C 0.023 174.960 174.900 0.061 0.000 0.994 48 G CA 0.353 45.484 45.100 0.053 0.000 0.698 48 G HN 0.134 nan 8.290 nan 0.000 0.521 49 K N 0.279 120.725 120.400 0.076 0.000 2.130 49 K HA 0.413 4.734 4.320 0.000 0.000 0.268 49 K C -0.212 176.463 176.600 0.125 0.000 0.983 49 K CA -0.932 55.405 56.287 0.084 0.000 0.893 49 K CB 0.829 33.376 32.500 0.079 0.000 1.066 49 K HN 0.082 nan 8.250 nan 0.000 0.450 50 N N 0.573 119.327 118.700 0.090 0.000 2.524 50 N HA 0.330 5.070 4.740 0.000 0.000 0.283 50 N C -0.271 175.259 175.510 0.033 0.000 1.142 50 N CA -0.208 52.886 53.050 0.074 0.000 0.984 50 N CB 1.650 40.154 38.487 0.029 0.000 1.155 50 N HN 0.758 nan 8.380 nan 0.000 0.467 51 G N -1.043 107.709 108.800 -0.080 0.000 2.566 51 G HA2 0.410 4.371 3.960 0.000 0.000 0.311 51 G HA3 0.410 4.371 3.960 0.000 0.000 0.311 51 G C -0.888 173.800 174.900 -0.352 0.000 1.322 51 G CA -0.426 44.475 45.100 -0.331 0.000 0.969 51 G HN 0.375 nan 8.290 nan 0.000 0.490 52 T N 1.983 116.357 114.554 -0.301 0.000 2.767 52 T HA 0.538 4.888 4.350 0.000 0.000 0.284 52 T C -0.042 174.427 174.700 -0.386 0.000 0.973 52 T CA -0.668 61.260 62.100 -0.288 0.000 0.996 52 T CB 0.229 68.986 68.868 -0.184 0.000 0.927 52 T HN 0.250 nan 8.240 nan 0.000 0.456 53 I N 4.698 124.946 120.570 -0.536 0.000 2.354 53 I HA 0.445 4.615 4.170 0.000 0.000 0.292 53 I C 0.368 176.148 176.117 -0.561 0.000 0.989 53 I CA -0.792 60.106 61.300 -0.670 0.000 1.188 53 I CB 1.417 38.675 38.000 -1.237 0.000 1.342 53 I HN 0.750 nan 8.210 nan 0.000 0.457 54 E N 5.887 125.879 120.200 -0.346 0.000 2.207 54 E HA 0.741 5.091 4.350 0.000 0.000 0.270 54 E C -0.899 175.616 176.600 -0.140 0.000 0.927 54 E CA -0.725 55.541 56.400 -0.223 0.000 0.799 54 E CB 2.798 32.403 29.700 -0.158 0.000 1.172 54 E HN 0.387 nan 8.360 nan 0.000 0.404 58 P HA 0.218 nan 4.420 nan 0.000 0.271 58 P C 0.032 177.381 177.300 0.081 0.000 1.218 58 P CA -0.370 62.770 63.100 0.068 0.000 0.780 58 P CB 0.436 32.168 31.700 0.054 0.000 0.901 59 L N 2.784 124.059 121.223 0.087 0.000 2.559 59 L HA -0.061 4.279 4.340 0.000 0.000 0.282 59 L C 1.179 178.088 176.870 0.065 0.000 1.232 59 L CA 0.600 55.489 54.840 0.082 0.000 0.885 59 L CB 0.033 42.100 42.059 0.014 0.000 1.131 59 L HN 0.535 nan 8.230 nan 0.000 0.498 60 D N 1.632 122.081 120.400 0.081 0.000 2.463 60 D HA 0.092 4.733 4.640 0.000 0.000 0.224 60 D C -0.111 176.218 176.300 0.048 0.000 1.174 60 D CA -0.282 53.751 54.000 0.055 0.000 0.829 60 D CB 0.246 41.076 40.800 0.051 0.000 0.993 60 D HN 0.690 nan 8.370 nan 0.000 0.497 61 E N -1.139 119.089 120.200 0.047 0.000 2.388 61 E HA 0.294 4.644 4.350 0.000 0.000 0.280 61 E C -1.347 175.248 176.600 -0.008 0.000 1.019 61 E CA -0.984 55.434 56.400 0.029 0.000 0.806 61 E CB 0.787 30.519 29.700 0.054 0.000 1.246 61 E HN -0.075 nan 8.360 nan 0.000 0.443 62 E N 2.050 122.238 120.200 -0.020 0.000 2.259 62 E HA 0.321 4.671 4.350 0.000 0.000 0.281 62 E C -0.084 176.471 176.600 -0.076 0.000 1.037 62 E CA -0.331 56.037 56.400 -0.053 0.000 0.854 62 E CB 0.944 30.622 29.700 -0.036 0.000 1.051 62 E HN 0.416 nan 8.360 nan 0.000 0.409 63 I N -0.372 120.105 120.570 -0.155 0.000 2.648 63 I HA 0.703 4.873 4.170 0.000 0.000 0.304 63 I C -0.161 175.853 176.117 -0.171 0.000 1.009 63 I CA -0.607 60.578 61.300 -0.191 0.000 1.114 63 I CB 1.976 39.739 38.000 -0.396 0.000 1.293 63 I HN 0.488 nan 8.210 nan 0.000 0.449 64 S N 2.229 117.854 115.700 -0.125 0.000 2.636 64 S HA 0.883 5.353 4.470 0.000 0.000 0.268 64 S C -0.031 174.532 174.600 -0.061 0.000 1.159 64 S CA -0.206 57.942 58.200 -0.087 0.000 0.815 64 S CB 0.850 64.020 63.200 -0.050 0.000 1.130 64 S HN 2.262 nan 8.310 nan 0.000 0.471 65 G N 0.743 109.523 108.800 -0.035 0.000 2.528 65 G HA2 -0.133 3.828 3.960 0.000 0.000 0.262 65 G HA3 -0.133 3.828 3.960 0.000 0.000 0.262 65 G C -0.626 174.255 174.900 -0.032 0.000 1.200 65 G CA -0.092 45.002 45.100 -0.010 0.000 0.951 65 G HN 1.211 nan 8.290 nan 0.000 0.566 66 I N 1.304 121.851 120.570 -0.039 0.000 2.371 66 I HA 0.502 4.673 4.170 0.000 0.000 0.290 66 I C 0.619 176.585 176.117 -0.251 0.000 1.028 66 I CA -0.227 60.984 61.300 -0.149 0.000 1.345 66 I CB 0.674 38.556 38.000 -0.196 0.000 1.407 66 I HN 0.404 nan 8.210 nan 0.000 0.501 67 V N 6.012 125.755 119.914 -0.285 0.000 2.656 67 V HA 0.357 4.477 4.120 0.000 0.000 0.307 67 V C -0.055 175.855 176.094 -0.307 0.000 1.051 67 V CA -0.830 61.331 62.300 -0.232 0.000 0.893 67 V CB 2.364 34.113 31.823 -0.123 0.000 0.999 67 V HN 0.729 nan 8.190 nan 0.000 0.426 68 E N 3.195 123.224 120.200 -0.286 0.000 2.133 68 E HA 0.619 4.969 4.350 0.000 0.000 0.274 68 E C -1.621 175.029 176.600 0.083 0.000 0.930 68 E CA -0.393 55.887 56.400 -0.201 0.000 0.770 68 E CB 1.872 31.435 29.700 -0.227 0.000 1.104 68 E HN 0.489 nan 8.360 nan 0.000 0.403 69 V N 4.993 124.990 119.914 0.138 0.000 2.459 69 V HA 0.331 4.452 4.120 0.000 0.000 0.295 69 V C -0.284 175.902 176.094 0.154 0.000 1.029 69 V CA -0.763 61.652 62.300 0.192 0.000 0.874 69 V CB 1.810 33.726 31.823 0.155 0.000 0.985 69 V HN 0.523 nan 8.190 nan 0.000 0.438 70 V N 4.061 124.060 119.914 0.141 0.000 2.435 70 V HA 0.996 5.116 4.120 0.000 0.000 0.290 70 V C 0.577 176.723 176.094 0.087 0.000 1.030 70 V CA 0.499 62.864 62.300 0.109 0.000 0.881 70 V CB 1.273 33.153 31.823 0.095 0.000 0.983 70 V HN 1.125 nan 8.190 nan 0.000 0.445 71 G N 4.200 113.043 108.800 0.071 0.000 2.427 71 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 71 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 71 G C -1.639 173.290 174.900 0.049 0.000 1.280 71 G CA -0.871 44.258 45.100 0.048 0.000 0.837 71 G HN 0.594 nan 8.290 nan 0.000 0.482 72 R N -0.105 120.416 120.500 0.034 0.000 2.445 72 R HA 0.605 4.945 4.340 0.000 0.000 0.308 72 R C -0.490 175.827 176.300 0.028 0.000 0.961 72 R CA -0.516 55.610 56.100 0.044 0.000 0.862 72 R CB 1.771 32.094 30.300 0.038 0.000 1.144 72 R HN 0.350 nan 8.270 nan 0.000 0.447 73 V N 4.343 124.288 119.914 0.053 0.000 2.529 73 V HA 0.022 4.142 4.120 0.000 0.000 0.292 73 V C 1.054 177.161 176.094 0.021 0.000 1.028 73 V CA 0.031 62.353 62.300 0.038 0.000 1.074 73 V CB 0.830 32.708 31.823 0.090 0.000 0.958 73 V HN 0.964 nan 8.190 nan 0.000 0.481 74 T N 2.677 117.227 114.554 -0.006 0.000 2.770 74 T HA 0.482 4.832 4.350 0.000 0.000 0.281 74 T C 1.420 176.117 174.700 -0.006 0.000 0.981 74 T CA -0.043 62.050 62.100 -0.012 0.000 0.955 74 T CB 1.295 70.144 68.868 -0.032 0.000 1.060 74 T HN 0.753 nan 8.240 nan 0.000 0.531 75 A N 0.440 123.254 122.820 -0.009 0.000 2.024 75 A HA -0.043 4.277 4.320 0.000 0.000 0.220 75 A C 2.191 179.768 177.584 -0.011 0.000 1.164 75 A CA 1.064 53.097 52.037 -0.007 0.000 0.643 75 A CB -0.691 18.303 19.000 -0.009 0.000 0.806 75 A HN 0.723 nan 8.150 nan 0.000 0.451 76 K N -1.241 119.147 120.400 -0.020 0.000 2.487 76 K HA 0.288 4.608 4.320 0.000 0.000 0.192 76 K C 0.850 177.434 176.600 -0.026 0.000 1.027 76 K CA 0.703 56.975 56.287 -0.026 0.000 1.054 76 K CB -0.321 32.157 32.500 -0.038 0.000 0.824 76 K HN 0.852 nan 8.250 nan 0.000 0.510 77 A N 1.432 124.241 122.820 -0.019 0.000 2.905 77 A HA -0.180 4.140 4.320 0.000 0.000 0.260 77 A C 0.669 178.222 177.584 -0.052 0.000 1.398 77 A CA 1.353 53.381 52.037 -0.014 0.000 0.840 77 A CB -2.544 16.457 19.000 0.001 0.000 1.059 77 A HN 0.469 nan 8.150 nan 0.000 0.647 78 T N -2.243 112.267 114.554 -0.074 0.000 2.897 78 T HA 0.780 5.130 4.350 0.000 0.000 0.278 78 T C 0.118 174.742 174.700 -0.127 0.000 0.981 78 T CA -0.414 61.610 62.100 -0.128 0.000 0.973 78 T CB 1.518 70.306 68.868 -0.133 0.000 1.092 78 T HN 0.697 nan 8.240 nan 0.000 0.543 79 I N 1.373 121.832 120.570 -0.186 0.000 2.362 79 I HA 0.314 4.484 4.170 0.000 0.000 0.289 79 I C -0.691 175.342 176.117 -0.139 0.000 0.994 79 I CA -1.108 60.104 61.300 -0.147 0.000 1.158 79 I CB 1.723 39.617 38.000 -0.177 0.000 1.315 79 I HN 0.461 nan 8.210 nan 0.000 0.451 80 L N 8.001 129.176 121.223 -0.079 0.000 2.342 80 L HA 0.255 4.595 4.340 0.000 0.000 0.285 80 L C -0.059 176.792 176.870 -0.033 0.000 1.095 80 L CA 0.060 54.864 54.840 -0.061 0.000 0.843 80 L CB 0.472 42.510 42.059 -0.034 0.000 1.201 80 L HN 0.743 nan 8.230 nan 0.000 0.445 81 C N 4.408 123.687 119.300 -0.036 0.000 2.576 81 C HA 0.408 4.869 4.460 0.000 0.000 0.401 81 C C 1.806 176.836 174.990 0.067 0.000 1.314 81 C CA 0.299 59.334 59.018 0.027 0.000 1.855 81 C CB -0.398 27.373 27.740 0.053 0.000 2.537 81 C HN 1.005 nan 8.230 nan 0.000 0.578 82 T N 1.468 116.066 114.554 0.073 0.000 3.014 82 T HA 0.300 4.650 4.350 0.000 0.000 0.250 82 T C 0.405 175.148 174.700 0.071 0.000 1.060 82 T CA 0.580 62.718 62.100 0.064 0.000 1.040 82 T CB -0.174 68.721 68.868 0.045 0.000 0.971 82 T HN 1.198 nan 8.240 nan 0.000 0.497 83 S N 0.141 115.902 115.700 0.101 0.000 2.595 83 S HA 0.641 5.111 4.470 0.000 0.000 0.270 83 S C -1.830 172.870 174.600 0.166 0.000 1.145 83 S CA -1.108 57.133 58.200 0.069 0.000 0.825 83 S CB 1.369 64.566 63.200 -0.005 0.000 1.107 83 S HN 0.861 nan 8.310 nan 0.000 0.461 84 Y N -1.142 119.198 120.300 0.066 0.000 2.624 84 Y HA 0.825 5.375 4.550 0.000 0.000 0.334 84 Y C -1.385 174.544 175.900 0.048 0.000 1.155 84 Y CA -0.938 57.202 58.100 0.068 0.000 1.046 84 Y CB 0.973 39.495 38.460 0.103 0.000 1.316 84 Y HN 1.338 nan 8.280 nan 0.000 0.457 85 V N -0.228 119.837 119.914 0.253 0.000 2.888 85 V HA 0.584 4.704 4.120 0.000 0.000 0.309 85 V C -1.088 175.148 176.094 0.236 0.000 1.114 85 V CA -0.954 61.457 62.300 0.185 0.000 0.940 85 V CB 1.670 33.573 31.823 0.134 0.000 1.021 85 V HN 1.120 nan 8.190 nan 0.000 0.426 86 Q N 2.556 122.476 119.800 0.200 0.000 2.279 86 Q HA 0.465 4.805 4.340 0.000 0.000 0.256 86 Q C -1.279 174.853 176.000 0.219 0.000 0.937 86 Q CA -0.618 55.267 55.803 0.135 0.000 0.933 86 Q CB 0.952 29.742 28.738 0.087 0.000 1.189 86 Q HN 0.717 nan 8.270 nan 0.000 0.417 87 F N 3.474 123.354 119.950 -0.117 0.000 2.495 87 F HA 0.099 4.626 4.527 0.000 0.000 0.365 87 F C 0.526 176.270 175.800 -0.094 0.000 1.090 87 F CA -0.619 57.275 58.000 -0.177 0.000 1.235 87 F CB 0.605 39.367 39.000 -0.396 0.000 1.119 87 F HN 0.464 nan 8.300 nan 0.000 0.562 88 K N 2.928 123.355 120.400 0.046 0.000 2.379 88 K HA 0.164 4.484 4.320 0.000 0.000 0.284 88 K C -0.239 176.405 176.600 0.073 0.000 1.044 88 K CA 0.139 56.450 56.287 0.039 0.000 0.974 88 K CB 0.482 32.985 32.500 0.006 0.000 0.962 88 K HN 0.738 nan 8.250 nan 0.000 0.474 89 E N 2.437 122.691 120.200 0.089 0.000 2.758 89 E HA -0.036 4.314 4.350 0.000 0.000 0.215 89 E C -0.405 176.248 176.600 0.087 0.000 0.985 89 E CA -0.013 56.459 56.400 0.120 0.000 1.102 89 E CB 0.548 30.325 29.700 0.130 0.000 1.042 89 E HN 0.858 nan 8.360 nan 0.000 0.480 90 D N 0.138 120.577 120.400 0.064 0.000 2.348 90 D HA -0.134 4.506 4.640 0.000 0.000 0.216 90 D C 1.694 178.003 176.300 0.015 0.000 0.970 90 D CA 0.957 54.978 54.000 0.035 0.000 0.889 90 D CB 0.032 40.848 40.800 0.026 0.000 0.912 90 D HN 0.088 nan 8.370 nan 0.000 0.524 91 S N -1.755 113.968 115.700 0.039 0.000 2.539 91 S HA 0.145 4.615 4.470 0.000 0.000 0.226 91 S C -0.014 174.401 174.600 -0.309 0.000 1.054 91 S CA -0.375 57.779 58.200 -0.077 0.000 0.910 91 S CB -0.122 63.091 63.200 0.023 0.000 0.818 91 S HN 0.242 nan 8.310 nan 0.000 0.490 92 H N 1.955 121.052 119.070 0.044 0.000 2.856 92 H HA 0.586 5.142 4.556 0.000 0.000 0.355 92 H C -3.060 172.320 175.328 0.086 0.000 1.079 92 H CA -1.458 54.623 56.048 0.054 0.000 1.240 92 H CB 1.533 31.327 29.762 0.053 0.000 1.701 92 H HN 0.130 nan 8.280 nan 0.000 0.527 93 P HA 0.011 nan 4.420 nan 0.000 0.271 93 P C -0.513 176.921 177.300 0.225 0.000 1.216 93 P CA -0.245 62.957 63.100 0.169 0.000 0.776 93 P CB 0.767 32.530 31.700 0.104 0.000 0.881 94 F N 2.627 122.636 119.950 0.100 0.000 2.438 94 F HA 0.129 4.656 4.527 0.000 0.000 0.356 94 F C 0.700 176.552 175.800 0.087 0.000 1.099 94 F CA -0.314 57.751 58.000 0.108 0.000 1.185 94 F CB 0.271 39.363 39.000 0.154 0.000 1.115 94 F HN 0.188 nan 8.300 nan 0.000 0.526 95 D N 6.481 126.583 120.400 -0.497 0.000 2.453 95 D HA 0.021 4.661 4.640 0.000 0.000 0.223 95 D C 0.926 176.943 176.300 -0.471 0.000 1.183 95 D CA 0.001 53.787 54.000 -0.356 0.000 0.933 95 D CB 0.456 41.100 40.800 -0.260 0.000 1.038 95 D HN 0.644 nan 8.370 nan 0.000 0.513 96 L N 3.947 125.072 121.223 -0.163 0.000 2.201 96 L HA 0.128 4.468 4.340 0.000 0.000 0.212 96 L C 2.108 179.008 176.870 0.051 0.000 1.105 96 L CA 1.628 56.492 54.840 0.039 0.000 0.775 96 L CB -0.442 41.712 42.059 0.158 0.000 0.913 96 L HN 0.478 nan 8.230 nan 0.000 0.440 97 G N -0.482 108.313 108.800 -0.009 0.000 2.421 97 G HA2 -0.281 3.680 3.960 0.000 0.000 0.216 97 G HA3 -0.281 3.680 3.960 0.000 0.000 0.216 97 G C 1.543 176.425 174.900 -0.030 0.000 1.171 97 G CA 0.892 45.987 45.100 -0.009 0.000 0.775 97 G HN 0.397 nan 8.290 nan 0.000 0.543 98 L N -0.478 120.703 121.223 -0.070 0.000 2.083 98 L HA -0.004 4.336 4.340 0.000 0.000 0.209 98 L C 2.494 179.326 176.870 -0.063 0.000 1.083 98 L CA 1.766 56.558 54.840 -0.080 0.000 0.752 98 L CB -0.790 41.200 42.059 -0.114 0.000 0.899 98 L HN 0.350 nan 8.230 nan 0.000 0.433 99 Y N 0.384 120.593 120.300 -0.152 0.000 2.181 99 Y HA -0.306 4.244 4.550 0.000 0.000 0.288 99 Y C 2.545 178.430 175.900 -0.025 0.000 1.146 99 Y CA 2.149 60.223 58.100 -0.043 0.000 1.164 99 Y CB -0.505 38.016 38.460 0.101 0.000 0.982 99 Y HN 0.469 nan 8.280 nan 0.000 0.515 100 N N 0.105 118.776 118.700 -0.047 0.000 2.104 100 N HA -0.202 4.538 4.740 0.000 0.000 0.190 100 N C 1.641 177.056 175.510 -0.159 0.000 1.024 100 N CA 1.795 54.772 53.050 -0.121 0.000 0.853 100 N CB -0.185 38.289 38.487 -0.022 0.000 1.008 100 N HN 0.361 nan 8.380 nan 0.000 0.424 101 E N -0.038 120.093 120.200 -0.116 0.000 2.153 101 E HA -0.106 4.244 4.350 0.000 0.000 0.194 101 E C 1.876 178.398 176.600 -0.130 0.000 0.988 101 E CA 0.990 57.334 56.400 -0.092 0.000 0.811 101 E CB -0.461 29.201 29.700 -0.064 0.000 0.746 101 E HN 0.527 nan 8.360 nan 0.000 0.466 102 A N 0.981 123.674 122.820 -0.211 0.000 1.930 102 A HA -0.101 4.219 4.320 0.000 0.000 0.217 102 A C 2.604 180.002 177.584 -0.309 0.000 1.175 102 A CA 1.108 52.992 52.037 -0.254 0.000 0.627 102 A CB -0.574 18.263 19.000 -0.272 0.000 0.815 102 A HN 0.126 nan 8.150 nan 0.000 0.443 103 V N 0.158 119.824 119.914 -0.413 0.000 2.332 103 V HA -0.300 3.821 4.120 0.000 0.000 0.248 103 V C 2.463 178.537 176.094 -0.032 0.000 1.055 103 V CA 2.473 64.611 62.300 -0.270 0.000 1.038 103 V CB -0.659 30.977 31.823 -0.311 0.000 0.651 103 V HN 0.563 nan 8.190 nan 0.000 0.450 104 K N -0.461 119.910 120.400 -0.048 0.000 2.097 104 K HA -0.073 4.248 4.320 0.000 0.000 0.205 104 K C 2.061 178.718 176.600 0.096 0.000 1.050 104 K CA 1.222 57.532 56.287 0.038 0.000 0.938 104 K CB -0.193 32.314 32.500 0.012 0.000 0.718 104 K HN 0.291 nan 8.250 nan 0.000 0.442 105 I N 1.284 121.888 120.570 0.056 0.000 2.179 105 I HA -0.269 3.901 4.170 0.000 0.000 0.242 105 I C 2.272 178.474 176.117 0.142 0.000 1.088 105 I CA 1.487 62.874 61.300 0.145 0.000 1.357 105 I CB -0.678 37.321 38.000 -0.001 0.000 1.051 105 I HN 0.189 nan 8.210 nan 0.000 0.409 106 I N 0.261 120.787 120.570 -0.073 0.000 2.145 106 I HA -0.385 3.785 4.170 0.000 0.000 0.244 106 I C 2.583 178.616 176.117 -0.138 0.000 1.075 106 I CA 1.615 62.782 61.300 -0.221 0.000 1.332 106 I CB -0.576 37.137 38.000 -0.479 0.000 1.033 106 I HN 0.335 nan 8.210 nan 0.000 0.410 107 H N -0.451 118.649 119.070 0.050 0.000 2.512 107 H HA -0.047 4.509 4.556 0.000 0.000 0.279 107 H C 1.368 176.733 175.328 0.061 0.000 0.999 107 H CA 0.960 57.053 56.048 0.075 0.000 1.283 107 H CB 0.071 29.874 29.762 0.069 0.000 1.421 107 H HN 0.356 nan 8.280 nan 0.000 0.554 108 D N -0.128 120.363 120.400 0.151 0.000 2.305 108 D HA -0.012 4.629 4.640 0.000 0.000 0.206 108 D C 0.067 176.259 176.300 -0.180 0.000 0.974 108 D CA 0.526 54.513 54.000 -0.021 0.000 0.871 108 D CB 0.090 40.863 40.800 -0.045 0.000 0.947 108 D HN 0.184 nan 8.370 nan 0.000 0.516 109 F N 0.565 120.568 119.950 0.088 0.000 2.739 109 F HA 0.260 4.787 4.527 0.000 0.000 0.345 109 F C -1.519 174.340 175.800 0.098 0.000 1.373 109 F CA -1.703 56.393 58.000 0.160 0.000 1.160 109 F CB 1.209 40.377 39.000 0.280 0.000 1.137 109 F HN -0.126 nan 8.300 nan 0.000 0.524 110 P HA -0.206 nan 4.420 nan 0.000 0.219 110 P C 0.920 178.196 177.300 -0.040 0.000 1.146 110 P CA 1.363 64.495 63.100 0.053 0.000 0.808 110 P CB 0.328 32.038 31.700 0.018 0.000 0.779 111 Q N -1.025 118.633 119.800 -0.237 0.000 2.291 111 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 111 Q C 1.116 176.798 176.000 -0.529 0.000 0.976 111 Q CA 1.284 56.783 55.803 -0.506 0.000 0.875 111 Q CB -0.732 27.474 28.738 -0.886 0.000 0.927 111 Q HN 0.363 nan 8.270 nan 0.000 0.450 112 F N -2.486 117.548 119.950 0.140 0.000 2.661 112 F HA 0.251 4.778 4.527 0.000 0.000 0.306 112 F C -0.253 175.646 175.800 0.165 0.000 1.094 112 F CA -0.531 57.544 58.000 0.125 0.000 1.254 112 F CB 0.453 39.527 39.000 0.122 0.000 1.040 112 F HN -0.101 nan 8.300 nan 0.000 0.562 113 Y N 1.670 122.035 120.300 0.107 0.000 2.542 113 Y HA 0.384 4.934 4.550 0.000 0.000 0.316 113 Y C -2.859 173.045 175.900 0.007 0.000 1.107 113 Y CA -2.697 55.436 58.100 0.055 0.000 1.233 113 Y CB 0.432 38.919 38.460 0.044 0.000 1.111 113 Y HN -0.141 nan 8.280 nan 0.000 0.613 114 P HA 0.135 nan 4.420 nan 0.000 0.276 114 P C -0.710 176.566 177.300 -0.040 0.000 1.230 114 P CA -0.291 62.789 63.100 -0.033 0.000 0.776 114 P CB 1.311 32.979 31.700 -0.052 0.000 0.888 115 L N 3.602 124.836 121.223 0.018 0.000 2.334 115 L HA 0.496 4.837 4.340 0.000 0.000 0.286 115 L C 0.785 177.668 176.870 0.021 0.000 1.108 115 L CA 1.052 55.916 54.840 0.040 0.000 0.875 115 L CB -0.882 41.230 42.059 0.089 0.000 1.246 115 L HN 0.814 nan 8.230 nan 0.000 0.439 116 G N 4.007 112.808 108.800 0.001 0.000 2.693 116 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 116 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 116 G C -0.011 174.883 174.900 -0.011 0.000 1.354 116 G CA -0.324 44.776 45.100 0.000 0.000 0.873 116 G HN 1.283 nan 8.290 nan 0.000 0.562 117 I N -1.558 119.008 120.570 -0.007 0.000 2.752 117 I HA 0.392 4.562 4.170 0.000 0.000 0.286 117 I C 1.280 177.390 176.117 -0.012 0.000 1.180 117 I CA -0.311 60.983 61.300 -0.010 0.000 1.404 117 I CB -0.795 37.202 38.000 -0.005 0.000 1.389 117 I HN 1.540 nan 8.210 nan 0.000 0.549 118 V N 0.000 119.903 119.914 -0.018 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 118 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556