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 3a5p_1_B DATA FIRST_RESID 2 DATA SEQUENCE VWSVQIVDNA GLGANLALYP SGNSSTVPRY VTVTGYAPIT FSEIGPKTVH DATA SEQUENCE QSWYITVHNG DDRAFQLGYE GGGVATATFT AGGNVSISTG FGDAQHLTLK DATA SEQUENCE KLA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.086 176.094 -0.013 0.000 1.182 2 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 2 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 3 W N 1.164 122.310 121.300 -0.256 0.000 3.275 3 W HA 0.852 5.513 4.660 0.001 0.000 0.306 3 W C -0.794 175.585 176.519 -0.233 0.000 1.259 3 W CA -0.160 56.966 57.345 -0.366 0.000 1.194 3 W CB 0.878 30.008 29.460 -0.550 0.000 1.375 3 W HN 1.267 nan 8.180 nan 0.000 0.564 4 S N 0.537 116.238 115.700 0.002 0.000 2.689 4 S HA 0.853 5.324 4.470 0.001 0.000 0.306 4 S C -1.271 173.354 174.600 0.040 0.000 1.104 4 S CA -0.694 57.463 58.200 -0.072 0.000 0.973 4 S CB 2.143 65.291 63.200 -0.086 0.000 1.121 4 S HN 0.486 nan 8.310 nan 0.000 0.523 5 V N 1.854 121.720 119.914 -0.080 0.000 2.604 5 V HA 0.588 4.709 4.120 0.001 0.000 0.305 5 V C -1.062 174.948 176.094 -0.140 0.000 1.043 5 V CA -0.623 61.569 62.300 -0.180 0.000 0.888 5 V CB 1.758 33.313 31.823 -0.447 0.000 0.995 5 V HN 0.890 nan 8.190 nan 0.000 0.429 6 Q N 4.203 123.943 119.800 -0.099 0.000 2.375 6 Q HA 0.673 5.013 4.340 0.001 0.000 0.271 6 Q C -0.807 175.192 176.000 -0.001 0.000 1.074 6 Q CA -0.483 55.291 55.803 -0.047 0.000 0.808 6 Q CB 3.073 31.801 28.738 -0.018 0.000 1.327 6 Q HN 0.861 nan 8.270 nan 0.000 0.441 7 I N -2.063 118.521 120.570 0.024 0.000 2.603 7 I HA 0.814 4.985 4.170 0.001 0.000 0.300 7 I C -0.544 175.637 176.117 0.105 0.000 1.017 7 I CA -1.312 60.060 61.300 0.119 0.000 1.098 7 I CB 2.042 40.097 38.000 0.093 0.000 1.279 7 I HN 0.119 nan 8.210 nan 0.000 0.437 8 V N 3.245 123.278 119.914 0.198 0.000 2.482 8 V HA 0.257 4.378 4.120 0.001 0.000 0.295 8 V C -0.957 175.252 176.094 0.191 0.000 1.026 8 V CA -0.255 62.129 62.300 0.139 0.000 0.856 8 V CB 1.520 33.408 31.823 0.108 0.000 1.001 8 V HN 0.772 nan 8.190 nan 0.000 0.424 9 D N 4.004 124.459 120.400 0.091 0.000 2.441 9 D HA 0.232 4.872 4.640 0.001 0.000 0.221 9 D C 0.310 176.656 176.300 0.077 0.000 1.156 9 D CA -0.067 53.974 54.000 0.068 0.000 0.896 9 D CB 0.572 41.360 40.800 -0.019 0.000 1.028 9 D HN 0.440 nan 8.370 nan 0.000 0.509 10 N N 2.370 121.140 118.700 0.116 0.000 2.389 10 N HA 0.217 4.957 4.740 0.001 0.000 0.260 10 N C 0.030 175.589 175.510 0.081 0.000 1.191 10 N CA -0.104 52.994 53.050 0.081 0.000 0.885 10 N CB 1.376 39.907 38.487 0.072 0.000 1.162 10 N HN 0.354 nan 8.380 nan 0.000 0.512 11 A N -0.750 122.120 122.820 0.084 0.000 2.609 11 A HA 0.518 4.839 4.320 0.001 0.000 0.286 11 A C 1.248 178.857 177.584 0.042 0.000 1.138 11 A CA 0.037 52.118 52.037 0.074 0.000 0.960 11 A CB -0.187 18.882 19.000 0.115 0.000 1.208 11 A HN 0.136 nan 8.150 nan 0.000 0.541 12 G N 0.218 109.035 108.800 0.028 0.000 2.361 12 G HA2 -0.304 3.657 3.960 0.001 0.000 0.294 12 G HA3 -0.304 3.657 3.960 0.001 0.000 0.294 12 G C 0.794 175.696 174.900 0.005 0.000 1.004 12 G CA 0.884 45.993 45.100 0.015 0.000 0.870 12 G HN 0.537 nan 8.290 nan 0.000 0.510 13 L N -0.537 120.677 121.223 -0.016 0.000 2.156 13 L HA 0.213 4.553 4.340 0.001 0.000 0.208 13 L C 2.658 179.505 176.870 -0.038 0.000 1.095 13 L CA 1.096 55.914 54.840 -0.036 0.000 0.770 13 L CB -0.721 41.275 42.059 -0.106 0.000 0.914 13 L HN 0.860 nan 8.230 nan 0.000 0.439 14 G N 0.434 109.209 108.800 -0.042 0.000 2.622 14 G HA2 -0.470 3.491 3.960 0.001 0.000 0.307 14 G HA3 -0.470 3.491 3.960 0.001 0.000 0.307 14 G C 0.942 175.814 174.900 -0.046 0.000 1.226 14 G CA 0.610 45.689 45.100 -0.036 0.000 0.997 14 G HN 0.438 nan 8.290 nan 0.000 0.551 15 A N 0.156 122.959 122.820 -0.027 0.000 2.216 15 A HA 0.132 4.452 4.320 0.001 0.000 0.214 15 A C 1.896 179.468 177.584 -0.019 0.000 1.160 15 A CA 1.905 53.928 52.037 -0.023 0.000 0.725 15 A CB -0.552 18.444 19.000 -0.007 0.000 0.784 15 A HN 0.678 nan 8.150 nan 0.000 0.472 16 N N -1.178 117.508 118.700 -0.022 0.000 2.467 16 N HA 0.171 4.912 4.740 0.001 0.000 0.184 16 N C -0.141 175.342 175.510 -0.045 0.000 1.106 16 N CA -0.035 53.011 53.050 -0.007 0.000 0.892 16 N CB 0.203 38.700 38.487 0.016 0.000 0.969 16 N HN 0.434 nan 8.380 nan 0.000 0.454 17 L N 0.600 121.756 121.223 -0.111 0.000 2.322 17 L HA 0.746 5.086 4.340 0.001 0.000 0.281 17 L C -0.967 175.794 176.870 -0.182 0.000 1.014 17 L CA -0.671 54.044 54.840 -0.208 0.000 0.815 17 L CB 1.191 43.037 42.059 -0.354 0.000 1.247 17 L HN -0.114 nan 8.230 nan 0.000 0.421 18 A N 4.604 127.310 122.820 -0.189 0.000 2.556 18 A HA 0.805 5.126 4.320 0.001 0.000 0.294 18 A C -2.081 175.282 177.584 -0.369 0.000 1.091 18 A CA -0.559 51.297 52.037 -0.300 0.000 0.704 18 A CB 1.594 20.402 19.000 -0.321 0.000 1.300 18 A HN 0.816 nan 8.150 nan 0.000 0.406 19 L N 0.743 121.649 121.223 -0.528 0.000 2.386 19 L HA 0.884 5.225 4.340 0.001 0.000 0.271 19 L C -1.977 174.559 176.870 -0.557 0.000 0.993 19 L CA -0.411 54.210 54.840 -0.365 0.000 0.819 19 L CB 1.453 43.398 42.059 -0.190 0.000 1.294 19 L HN 0.634 nan 8.230 nan 0.000 0.414 20 Y N 4.120 124.483 120.300 0.105 0.000 2.512 20 Y HA 0.565 5.115 4.550 0.001 0.000 0.348 20 Y C -2.023 173.953 175.900 0.126 0.000 0.990 20 Y CA -1.864 56.305 58.100 0.115 0.000 1.033 20 Y CB 1.522 40.075 38.460 0.156 0.000 1.259 20 Y HN 0.476 nan 8.280 nan 0.000 0.461 21 P HA 0.024 nan 4.420 nan 0.000 0.227 21 P C -0.326 177.031 177.300 0.096 0.000 1.161 21 P CA 0.945 64.169 63.100 0.207 0.000 0.788 21 P CB 0.574 32.341 31.700 0.111 0.000 0.822 22 S N -3.731 111.975 115.700 0.010 0.000 2.636 22 S HA 0.504 4.975 4.470 0.001 0.000 0.266 22 S C 0.596 175.147 174.600 -0.081 0.000 1.147 22 S CA -0.263 57.912 58.200 -0.041 0.000 0.815 22 S CB 0.471 63.647 63.200 -0.041 0.000 1.119 22 S HN -0.031 nan 8.310 nan 0.000 0.470 23 G N 0.171 108.921 108.800 -0.083 0.000 3.233 23 G HA2 0.254 4.215 3.960 0.001 0.000 0.227 23 G HA3 0.254 4.215 3.960 0.001 0.000 0.227 23 G C -0.005 174.835 174.900 -0.100 0.000 1.175 23 G CA -0.514 44.530 45.100 -0.093 0.000 0.781 23 G HN 0.701 nan 8.290 nan 0.000 0.542 24 N N -0.156 118.477 118.700 -0.111 0.000 2.434 24 N HA 0.415 5.155 4.740 0.001 0.000 0.266 24 N C -0.237 175.166 175.510 -0.177 0.000 1.223 24 N CA -0.381 52.598 53.050 -0.120 0.000 0.972 24 N CB 0.878 39.303 38.487 -0.102 0.000 1.207 24 N HN -0.063 nan 8.380 nan 0.000 0.525 25 S N 0.068 115.664 115.700 -0.173 0.000 2.537 25 S HA 0.544 5.015 4.470 0.001 0.000 0.275 25 S C -0.125 174.298 174.600 -0.296 0.000 1.272 25 S CA -0.611 57.447 58.200 -0.237 0.000 1.050 25 S CB 0.654 63.755 63.200 -0.164 0.000 0.961 25 S HN 0.682 nan 8.310 nan 0.000 0.496 26 S N 0.902 116.317 115.700 -0.476 0.000 2.715 26 S HA 0.435 4.906 4.470 0.001 0.000 0.284 26 S C 0.181 174.357 174.600 -0.706 0.000 1.216 26 S CA -0.040 57.887 58.200 -0.455 0.000 0.970 26 S CB 0.598 63.595 63.200 -0.339 0.000 1.273 26 S HN 0.659 nan 8.310 nan 0.000 0.509 27 T N -1.168 113.098 114.554 -0.480 0.000 3.040 27 T HA 0.444 4.795 4.350 0.001 0.000 0.266 27 T C 0.803 175.361 174.700 -0.238 0.000 1.005 27 T CA 0.472 62.357 62.100 -0.358 0.000 0.906 27 T CB -0.592 68.217 68.868 -0.098 0.000 1.082 27 T HN 1.548 nan 8.240 nan 0.000 0.531 28 V N -0.514 119.211 119.914 -0.314 0.000 3.083 28 V HA 0.607 4.728 4.120 0.001 0.000 0.306 28 V C -2.858 173.152 176.094 -0.139 0.000 1.077 28 V CA -2.536 59.675 62.300 -0.148 0.000 1.073 28 V CB 0.226 31.982 31.823 -0.112 0.000 1.081 28 V HN -0.041 nan 8.190 nan 0.000 0.474 29 P HA 0.379 nan 4.420 nan 0.000 0.268 29 P C -0.898 176.261 177.300 -0.235 0.000 1.205 29 P CA 0.005 63.063 63.100 -0.070 0.000 0.771 29 P CB 0.366 31.979 31.700 -0.145 0.000 0.858 30 R N 1.921 122.317 120.500 -0.174 0.000 2.664 30 R HA 0.617 4.958 4.340 0.001 0.000 0.286 30 R C -1.034 175.135 176.300 -0.220 0.000 0.967 30 R CA -0.745 55.271 56.100 -0.139 0.000 0.933 30 R CB 0.663 30.951 30.300 -0.020 0.000 1.146 30 R HN 0.438 nan 8.270 nan 0.000 0.468 31 Y N 0.165 120.657 120.300 0.320 0.000 2.406 31 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 31 Y C -0.575 175.522 175.900 0.329 0.000 0.975 31 Y CA -0.907 57.407 58.100 0.356 0.000 1.056 31 Y CB 2.003 40.642 38.460 0.298 0.000 1.210 31 Y HN 0.113 nan 8.280 nan 0.000 0.448 32 V N 2.928 123.144 119.914 0.504 0.000 2.448 32 V HA 0.633 4.754 4.120 0.001 0.000 0.295 32 V C -0.329 175.947 176.094 0.303 0.000 1.025 32 V CA -0.732 61.781 62.300 0.354 0.000 0.859 32 V CB 1.932 34.032 31.823 0.462 0.000 0.988 32 V HN 0.867 nan 8.190 nan 0.000 0.431 33 T N 1.783 116.457 114.554 0.199 0.000 2.863 33 T HA 0.834 5.185 4.350 0.001 0.000 0.285 33 T C -0.930 173.824 174.700 0.091 0.000 1.009 33 T CA -0.758 61.458 62.100 0.193 0.000 0.989 33 T CB 1.849 70.873 68.868 0.260 0.000 1.004 33 T HN 0.329 nan 8.240 nan 0.000 0.455 34 V N 2.444 122.437 119.914 0.131 0.000 2.524 34 V HA 0.356 4.477 4.120 0.001 0.000 0.297 34 V C 0.369 176.606 176.094 0.238 0.000 1.035 34 V CA -1.019 61.346 62.300 0.110 0.000 0.867 34 V CB 1.698 33.544 31.823 0.038 0.000 1.004 34 V HN 1.152 nan 8.190 nan 0.000 0.426 35 T N 3.838 118.494 114.554 0.171 0.000 2.750 35 T HA 0.323 4.674 4.350 0.001 0.000 0.277 35 T C 1.306 176.107 174.700 0.169 0.000 0.996 35 T CA 1.476 63.662 62.100 0.143 0.000 1.195 35 T CB 0.067 68.991 68.868 0.093 0.000 0.963 35 T HN 1.631 nan 8.240 nan 0.000 0.516 36 G N 2.379 111.210 108.800 0.052 0.000 2.176 36 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 36 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 36 G C -0.180 174.518 174.900 -0.337 0.000 0.986 36 G CA -0.334 44.676 45.100 -0.151 0.000 0.643 36 G HN 0.697 nan 8.290 nan 0.000 0.522 37 Y N 0.421 120.750 120.300 0.047 0.000 2.549 37 Y HA 0.721 5.272 4.550 0.001 0.000 0.339 37 Y C 0.739 176.674 175.900 0.058 0.000 1.053 37 Y CA -0.533 57.600 58.100 0.055 0.000 1.105 37 Y CB 1.629 40.133 38.460 0.075 0.000 1.258 37 Y HN 0.427 nan 8.280 nan 0.000 0.478 38 A N 3.576 126.526 122.820 0.216 0.000 2.511 38 A HA 0.335 4.656 4.320 0.001 0.000 0.242 38 A C -2.360 175.327 177.584 0.171 0.000 1.069 38 A CA -1.169 50.957 52.037 0.148 0.000 0.763 38 A CB -0.713 18.352 19.000 0.109 0.000 1.001 38 A HN 0.421 nan 8.150 nan 0.000 0.498 39 P HA 0.297 nan 4.420 nan 0.000 0.272 39 P C -0.679 176.733 177.300 0.186 0.000 1.223 39 P CA 0.059 63.277 63.100 0.197 0.000 0.784 39 P CB 0.553 32.372 31.700 0.199 0.000 0.923 40 I N 1.055 121.753 120.570 0.214 0.000 2.359 40 I HA 0.245 4.416 4.170 0.001 0.000 0.294 40 I C 0.551 176.761 176.117 0.155 0.000 0.987 40 I CA -0.195 61.162 61.300 0.094 0.000 1.225 40 I CB 1.238 39.261 38.000 0.038 0.000 1.366 40 I HN 0.158 nan 8.210 nan 0.000 0.466 41 T N 6.083 120.654 114.554 0.029 0.000 2.824 41 T HA 0.545 4.895 4.350 0.001 0.000 0.280 41 T C -0.603 174.010 174.700 -0.145 0.000 0.995 41 T CA -0.311 61.825 62.100 0.060 0.000 1.009 41 T CB 0.677 69.632 68.868 0.144 0.000 0.955 41 T HN 0.133 nan 8.240 nan 0.000 0.452 42 F N 2.618 122.558 119.950 -0.017 0.000 2.426 42 F HA 0.624 5.151 4.527 0.001 0.000 0.348 42 F C 0.833 176.721 175.800 0.147 0.000 1.124 42 F CA -0.511 57.517 58.000 0.047 0.000 1.008 42 F CB 1.577 40.669 39.000 0.154 0.000 1.139 42 F HN 0.671 nan 8.300 nan 0.000 0.452 43 S N 0.825 116.661 115.700 0.226 0.000 2.636 43 S HA 0.363 4.834 4.470 0.001 0.000 0.268 43 S C -0.863 173.845 174.600 0.181 0.000 1.159 43 S CA -1.167 57.209 58.200 0.294 0.000 0.815 43 S CB 1.452 64.768 63.200 0.194 0.000 1.130 43 S HN 0.587 nan 8.310 nan 0.000 0.471 44 E N 0.895 121.222 120.200 0.211 0.000 2.354 44 E HA 0.240 4.590 4.350 0.001 0.000 0.260 44 E C -0.473 176.293 176.600 0.277 0.000 1.405 44 E CA -0.270 56.188 56.400 0.095 0.000 1.728 44 E CB -0.076 29.639 29.700 0.025 0.000 1.471 44 E HN 0.384 nan 8.360 nan 0.000 0.441 45 I N 1.958 122.716 120.570 0.314 0.000 2.436 45 I HA 0.085 4.256 4.170 0.001 0.000 0.289 45 I C 1.149 177.457 176.117 0.318 0.000 1.083 45 I CA 0.286 61.754 61.300 0.279 0.000 1.372 45 I CB 0.372 38.518 38.000 0.244 0.000 1.408 45 I HN 0.140 nan 8.210 nan 0.000 0.516 46 G N 8.553 117.493 108.800 0.233 0.000 2.532 46 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 46 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 46 G C -2.276 172.607 174.900 -0.029 0.000 1.349 46 G CA -0.592 44.527 45.100 0.032 0.000 1.038 46 G HN 0.475 nan 8.290 nan 0.000 0.518 47 P HA 0.259 nan 4.420 nan 0.000 0.277 47 P C -0.740 176.295 177.300 -0.443 0.000 1.271 47 P CA -0.622 62.369 63.100 -0.181 0.000 0.795 47 P CB 0.935 32.571 31.700 -0.107 0.000 1.101 48 K N 0.152 120.225 120.400 -0.544 0.000 2.383 48 K HA 0.150 4.470 4.320 0.001 0.000 0.286 48 K C 0.931 177.322 176.600 -0.349 0.000 1.051 48 K CA 0.099 55.964 56.287 -0.702 0.000 0.974 48 K CB 0.132 32.368 32.500 -0.441 0.000 0.968 48 K HN 0.525 nan 8.250 nan 0.000 0.475 49 T N -0.126 114.235 114.554 -0.322 0.000 3.000 49 T HA 0.047 4.398 4.350 0.001 0.000 0.248 49 T C 0.918 175.458 174.700 -0.266 0.000 1.034 49 T CA 0.211 62.179 62.100 -0.219 0.000 1.060 49 T CB -0.223 68.540 68.868 -0.175 0.000 0.983 49 T HN 0.324 nan 8.240 nan 0.000 0.482 50 V N 0.575 120.333 119.914 -0.259 0.000 3.185 50 V HA 0.334 4.454 4.120 0.001 0.000 0.305 50 V C 1.340 177.271 176.094 -0.272 0.000 1.090 50 V CA -0.410 61.706 62.300 -0.306 0.000 1.107 50 V CB 0.329 32.069 31.823 -0.139 0.000 1.061 50 V HN 0.280 nan 8.190 nan 0.000 0.480 51 H N -0.136 118.895 119.070 -0.065 0.000 2.525 51 H HA 0.175 4.732 4.556 0.001 0.000 0.275 51 H C 0.990 176.242 175.328 -0.127 0.000 0.984 51 H CA 0.407 56.405 56.048 -0.083 0.000 1.264 51 H CB 0.041 29.769 29.762 -0.056 0.000 1.432 51 H HN 0.737 nan 8.280 nan 0.000 0.549 52 Q N 0.059 119.823 119.800 -0.060 0.000 2.584 52 Q HA 0.057 4.397 4.340 0.001 0.000 0.235 52 Q C 1.617 177.407 176.000 -0.350 0.000 1.079 52 Q CA 0.112 55.789 55.803 -0.209 0.000 0.977 52 Q CB 0.633 29.212 28.738 -0.264 0.000 1.293 52 Q HN 0.036 nan 8.270 nan 0.000 0.553 53 S N -0.352 114.970 115.700 -0.630 0.000 2.382 53 S HA -0.073 4.398 4.470 0.001 0.000 0.228 53 S C -0.351 173.621 174.600 -1.046 0.000 1.027 53 S CA 1.054 58.616 58.200 -1.063 0.000 0.991 53 S CB -0.069 62.103 63.200 -1.713 0.000 0.823 53 S HN 0.497 nan 8.310 nan 0.000 0.469 54 W N -0.052 121.004 121.300 -0.407 0.000 2.882 54 W HA 0.634 5.294 4.660 0.001 0.000 0.345 54 W C -0.802 175.436 176.519 -0.469 0.000 1.125 54 W CA -1.426 55.572 57.345 -0.579 0.000 1.167 54 W CB 0.917 29.620 29.460 -1.261 0.000 1.431 54 W HN 0.097 nan 8.180 nan 0.000 0.543 55 Y N -0.732 119.520 120.300 -0.080 0.000 2.581 55 Y HA 0.874 5.425 4.550 0.001 0.000 0.345 55 Y C -1.240 174.635 175.900 -0.041 0.000 1.036 55 Y CA -2.191 55.887 58.100 -0.035 0.000 1.042 55 Y CB 1.384 39.820 38.460 -0.039 0.000 1.289 55 Y HN 0.345 nan 8.280 nan 0.000 0.471 56 I N 2.527 123.092 120.570 -0.009 0.000 2.468 56 I HA 0.309 4.480 4.170 0.001 0.000 0.285 56 I C -0.868 175.247 176.117 -0.003 0.000 1.039 56 I CA -0.732 60.389 61.300 -0.299 0.000 1.074 56 I CB 2.355 39.993 38.000 -0.603 0.000 1.228 56 I HN 0.723 nan 8.210 nan 0.000 0.436 57 T N 5.385 119.976 114.554 0.062 0.000 2.856 57 T HA 0.443 4.793 4.350 0.001 0.000 0.292 57 T C -0.045 174.583 174.700 -0.120 0.000 0.980 57 T CA -0.392 61.727 62.100 0.031 0.000 1.091 57 T CB 1.671 70.620 68.868 0.136 0.000 0.936 57 T HN 0.189 nan 8.240 nan 0.000 0.503 58 V N 3.860 123.560 119.914 -0.357 0.000 2.448 58 V HA 0.356 4.477 4.120 0.001 0.000 0.295 58 V C -0.669 175.016 176.094 -0.682 0.000 1.025 58 V CA -0.857 61.072 62.300 -0.618 0.000 0.859 58 V CB 1.190 32.439 31.823 -0.956 0.000 0.988 58 V HN 0.867 nan 8.190 nan 0.000 0.431 59 H N 2.827 121.659 119.070 -0.397 0.000 2.466 59 H HA 0.417 4.974 4.556 0.001 0.000 0.338 59 H C -0.017 175.163 175.328 -0.247 0.000 1.091 59 H CA -0.402 55.491 56.048 -0.260 0.000 1.207 59 H CB 1.113 30.802 29.762 -0.121 0.000 1.466 59 H HN 0.555 nan 8.280 nan 0.000 0.493 60 N N 2.782 121.399 118.700 -0.137 0.000 2.500 60 N HA 0.249 4.990 4.740 0.001 0.000 0.236 60 N C 0.839 176.354 175.510 0.008 0.000 1.022 60 N CA 0.959 53.956 53.050 -0.088 0.000 0.935 60 N CB 0.196 38.606 38.487 -0.128 0.000 1.147 60 N HN 0.988 nan 8.380 nan 0.000 0.512 61 G N 4.570 113.400 108.800 0.051 0.000 2.591 61 G HA2 -0.403 3.558 3.960 0.001 0.000 0.298 61 G HA3 -0.403 3.558 3.960 0.001 0.000 0.298 61 G C 0.422 175.366 174.900 0.075 0.000 1.195 61 G CA 0.874 46.014 45.100 0.068 0.000 0.989 61 G HN 0.708 nan 8.290 nan 0.000 0.551 62 D N 0.790 121.227 120.400 0.061 0.000 2.339 62 D HA 0.243 4.883 4.640 0.001 0.000 0.217 62 D C 0.179 176.552 176.300 0.121 0.000 1.050 62 D CA 0.612 54.649 54.000 0.061 0.000 0.856 62 D CB 0.147 40.965 40.800 0.030 0.000 0.922 62 D HN 0.373 nan 8.370 nan 0.000 0.518 63 D N 1.132 121.593 120.400 0.102 0.000 2.210 63 D HA 0.109 4.750 4.640 0.001 0.000 0.249 63 D C -0.055 176.249 176.300 0.007 0.000 1.078 63 D CA -0.486 53.555 54.000 0.067 0.000 0.875 63 D CB 1.359 42.162 40.800 0.005 0.000 1.175 63 D HN 0.067 nan 8.370 nan 0.000 0.440 64 R N 1.500 121.945 120.500 -0.091 0.000 2.421 64 R HA 0.218 4.558 4.340 0.001 0.000 0.305 64 R C 0.463 176.549 176.300 -0.357 0.000 1.039 64 R CA -0.149 55.664 56.100 -0.479 0.000 1.003 64 R CB 0.613 30.709 30.300 -0.340 0.000 0.959 64 R HN 0.523 nan 8.270 nan 0.000 0.427 65 A N 5.463 127.969 122.820 -0.523 0.000 1.871 65 A HA 0.174 4.495 4.320 0.001 0.000 0.211 65 A C -0.025 177.380 177.584 -0.299 0.000 1.207 65 A CA 0.833 52.586 52.037 -0.474 0.000 0.620 65 A CB 0.042 18.537 19.000 -0.842 0.000 0.860 65 A HN 0.759 nan 8.150 nan 0.000 0.450 66 F N -3.919 115.912 119.950 -0.198 0.000 3.194 66 F HA 0.609 5.137 4.527 0.001 0.000 0.327 66 F C -1.042 174.670 175.800 -0.146 0.000 1.141 66 F CA -1.165 56.747 58.000 -0.147 0.000 0.862 66 F CB 0.816 39.754 39.000 -0.104 0.000 1.447 66 F HN 0.112 nan 8.300 nan 0.000 0.479 67 Q N 1.238 121.187 119.800 0.248 0.000 2.356 67 Q HA 0.756 5.096 4.340 0.001 0.000 0.270 67 Q C -2.035 174.077 176.000 0.187 0.000 1.058 67 Q CA -0.824 55.069 55.803 0.150 0.000 0.802 67 Q CB 2.502 31.256 28.738 0.026 0.000 1.303 67 Q HN 0.785 nan 8.270 nan 0.000 0.444 68 L N 1.864 123.200 121.223 0.189 0.000 2.331 68 L HA 0.764 5.105 4.340 0.001 0.000 0.275 68 L C 0.416 177.379 176.870 0.154 0.000 1.022 68 L CA -0.901 54.036 54.840 0.161 0.000 0.812 68 L CB 1.775 43.947 42.059 0.188 0.000 1.257 68 L HN 0.735 nan 8.230 nan 0.000 0.435 69 G N 0.826 109.707 108.800 0.135 0.000 2.417 69 G HA2 0.649 4.610 3.960 0.001 0.000 0.334 69 G HA3 0.649 4.610 3.960 0.001 0.000 0.334 69 G C -1.671 173.305 174.900 0.127 0.000 1.150 69 G CA -0.268 44.881 45.100 0.082 0.000 0.923 69 G HN 0.602 nan 8.290 nan 0.000 0.485 70 Y N -1.393 118.810 120.300 -0.163 0.000 2.638 70 Y HA 0.772 5.323 4.550 0.001 0.000 0.335 70 Y C -0.793 174.749 175.900 -0.597 0.000 1.155 70 Y CA -1.435 56.368 58.100 -0.495 0.000 1.046 70 Y CB 1.471 39.874 38.460 -0.094 0.000 1.303 70 Y HN 0.408 nan 8.280 nan 0.000 0.460 71 E N 0.874 120.520 120.200 -0.922 0.000 2.299 71 E HA 0.567 4.918 4.350 0.001 0.000 0.265 71 E C 0.317 177.047 176.600 0.216 0.000 0.911 71 E CA -0.058 56.167 56.400 -0.291 0.000 0.789 71 E CB 1.851 31.334 29.700 -0.361 0.000 1.246 71 E HN 1.177 nan 8.360 nan 0.000 0.427 72 G N 1.618 110.633 108.800 0.358 0.000 2.550 72 G HA2 -0.248 3.712 3.960 0.001 0.000 0.277 72 G HA3 -0.248 3.712 3.960 0.001 0.000 0.277 72 G C 0.278 175.381 174.900 0.339 0.000 1.190 72 G CA -0.263 45.028 45.100 0.319 0.000 0.971 72 G HN 0.733 nan 8.290 nan 0.000 0.559 73 G N 0.571 109.503 108.800 0.219 0.000 2.320 73 G HA2 0.692 4.653 3.960 0.001 0.000 0.300 73 G HA3 0.692 4.653 3.960 0.001 0.000 0.300 73 G C 0.468 175.392 174.900 0.040 0.000 1.126 73 G CA 0.978 46.143 45.100 0.108 0.000 0.896 73 G HN 1.592 nan 8.290 nan 0.000 0.436 74 G N -0.072 108.548 108.800 -0.300 0.000 2.467 74 G HA2 0.468 4.428 3.960 0.001 0.000 0.257 74 G HA3 0.468 4.428 3.960 0.001 0.000 0.257 74 G C -0.673 174.115 174.900 -0.186 0.000 1.227 74 G CA -0.233 44.507 45.100 -0.600 0.000 0.835 74 G HN 0.768 nan 8.290 nan 0.000 0.556 75 V N 1.210 121.098 119.914 -0.044 0.000 2.488 75 V HA 0.588 4.709 4.120 0.001 0.000 0.293 75 V C 0.172 176.294 176.094 0.047 0.000 1.027 75 V CA -0.901 61.408 62.300 0.016 0.000 0.862 75 V CB 1.307 33.149 31.823 0.032 0.000 1.008 75 V HN 1.113 nan 8.190 nan 0.000 0.428 76 A N 3.283 126.129 122.820 0.043 0.000 2.252 76 A HA 0.748 5.068 4.320 0.001 0.000 0.309 76 A C 0.232 177.839 177.584 0.038 0.000 1.285 76 A CA -0.271 51.809 52.037 0.071 0.000 0.900 76 A CB 0.424 19.483 19.000 0.100 0.000 1.157 76 A HN 0.687 nan 8.150 nan 0.000 0.536 77 T N 2.443 117.041 114.554 0.073 0.000 2.758 77 T HA 0.577 4.927 4.350 0.001 0.000 0.285 77 T C 0.065 174.826 174.700 0.101 0.000 0.981 77 T CA 0.015 62.152 62.100 0.062 0.000 0.965 77 T CB 1.298 70.195 68.868 0.048 0.000 0.927 77 T HN 0.923 nan 8.240 nan 0.000 0.448 78 A N 3.362 126.260 122.820 0.131 0.000 2.258 78 A HA 0.651 4.971 4.320 0.001 0.000 0.316 78 A C 0.302 177.948 177.584 0.103 0.000 1.279 78 A CA -0.643 51.470 52.037 0.126 0.000 0.876 78 A CB 0.370 19.531 19.000 0.269 0.000 1.170 78 A HN 0.686 nan 8.150 nan 0.000 0.520 79 T N 2.948 117.484 114.554 -0.031 0.000 2.771 79 T HA 0.530 4.881 4.350 0.001 0.000 0.281 79 T C -0.751 173.886 174.700 -0.105 0.000 0.982 79 T CA 0.181 62.304 62.100 0.039 0.000 0.978 79 T CB 0.090 68.980 68.868 0.037 0.000 0.930 79 T HN 0.360 nan 8.240 nan 0.000 0.447 80 F N 2.825 122.793 119.950 0.031 0.000 2.415 80 F HA 0.535 5.063 4.527 0.001 0.000 0.348 80 F C 1.256 177.065 175.800 0.014 0.000 1.119 80 F CA -0.622 57.387 58.000 0.016 0.000 1.069 80 F CB 1.567 40.566 39.000 -0.001 0.000 1.124 80 F HN 0.554 nan 8.300 nan 0.000 0.472 81 T N -0.092 114.539 114.554 0.129 0.000 2.858 81 T HA 0.815 5.165 4.350 0.001 0.000 0.285 81 T C -0.150 174.601 174.700 0.084 0.000 1.052 81 T CA -1.177 60.980 62.100 0.094 0.000 1.009 81 T CB 1.267 70.171 68.868 0.060 0.000 1.241 81 T HN 0.718 nan 8.240 nan 0.000 0.542 82 A N -0.473 122.386 122.820 0.065 0.000 2.586 82 A HA 0.476 4.797 4.320 0.001 0.000 0.231 82 A C 1.636 179.254 177.584 0.057 0.000 1.055 82 A CA 0.552 52.623 52.037 0.057 0.000 0.756 82 A CB -1.470 17.559 19.000 0.048 0.000 0.988 82 A HN 2.525 nan 8.150 nan 0.000 0.509 83 G N 0.176 109.010 108.800 0.056 0.000 2.143 83 G HA2 0.194 4.155 3.960 0.001 0.000 0.248 83 G HA3 0.194 4.155 3.960 0.001 0.000 0.248 83 G C 1.601 176.523 174.900 0.037 0.000 0.991 83 G CA 0.874 46.011 45.100 0.062 0.000 0.689 83 G HN 2.876 nan 8.290 nan 0.000 0.522 84 G N -1.070 107.723 108.800 -0.013 0.000 2.249 84 G HA2 -0.331 3.630 3.960 0.001 0.000 0.273 84 G HA3 -0.331 3.630 3.960 0.001 0.000 0.273 84 G C 0.104 174.971 174.900 -0.054 0.000 1.036 84 G CA 0.492 45.529 45.100 -0.106 0.000 0.824 84 G HN 0.947 nan 8.290 nan 0.000 0.504 85 N N -0.425 118.279 118.700 0.006 0.000 2.472 85 N HA 0.469 5.210 4.740 0.001 0.000 0.277 85 N C -0.149 175.289 175.510 -0.120 0.000 1.081 85 N CA 0.017 53.081 53.050 0.023 0.000 0.973 85 N CB 1.950 40.536 38.487 0.164 0.000 1.105 85 N HN 0.109 nan 8.380 nan 0.000 0.470 86 V N 0.985 120.738 119.914 -0.269 0.000 2.483 86 V HA 0.268 4.389 4.120 0.001 0.000 0.297 86 V C 0.040 176.012 176.094 -0.204 0.000 1.027 86 V CA -0.804 61.241 62.300 -0.424 0.000 0.855 86 V CB 1.669 33.109 31.823 -0.639 0.000 0.995 86 V HN 0.567 nan 8.190 nan 0.000 0.424 87 S N 5.716 121.339 115.700 -0.128 0.000 2.433 87 S HA 0.770 5.241 4.470 0.001 0.000 0.310 87 S C -0.677 173.907 174.600 -0.027 0.000 1.097 87 S CA -0.482 57.700 58.200 -0.028 0.000 1.103 87 S CB 0.357 63.558 63.200 0.002 0.000 0.992 87 S HN 0.561 nan 8.310 nan 0.000 0.469 88 I N 3.587 124.162 120.570 0.009 0.000 2.436 88 I HA 0.513 4.684 4.170 0.001 0.000 0.289 88 I C -0.149 175.990 176.117 0.038 0.000 1.010 88 I CA -0.583 60.774 61.300 0.095 0.000 1.098 88 I CB 2.014 40.193 38.000 0.299 0.000 1.266 88 I HN 0.546 nan 8.210 nan 0.000 0.434 89 S N 2.434 118.177 115.700 0.073 0.000 2.546 89 S HA 0.472 4.943 4.470 0.001 0.000 0.274 89 S C 0.326 174.988 174.600 0.103 0.000 1.121 89 S CA -0.311 57.923 58.200 0.057 0.000 0.887 89 S CB 1.769 64.982 63.200 0.021 0.000 1.094 89 S HN 0.771 nan 8.310 nan 0.000 0.474 90 T N 0.167 114.806 114.554 0.142 0.000 3.054 90 T HA 0.426 4.777 4.350 0.001 0.000 0.255 90 T C 1.455 176.283 174.700 0.214 0.000 1.035 90 T CA 0.697 62.928 62.100 0.218 0.000 0.941 90 T CB 0.103 69.176 68.868 0.340 0.000 1.026 90 T HN 1.845 nan 8.240 nan 0.000 0.533 91 G N 1.083 109.929 108.800 0.077 0.000 2.179 91 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 91 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 91 G C -0.169 174.557 174.900 -0.291 0.000 0.977 91 G CA -0.091 44.945 45.100 -0.108 0.000 0.641 91 G HN 0.569 nan 8.290 nan 0.000 0.533 92 F N 0.979 120.965 119.950 0.060 0.000 2.467 92 F HA 0.595 5.123 4.527 0.002 0.000 0.336 92 F C 1.101 176.920 175.800 0.032 0.000 1.123 92 F CA 0.188 58.222 58.000 0.057 0.000 0.964 92 F CB 1.786 40.840 39.000 0.090 0.000 1.136 92 F HN 0.823 nan 8.300 nan 0.000 0.447 93 G N 2.855 111.756 108.800 0.168 0.000 2.749 93 G HA2 -0.196 3.765 3.960 0.001 0.000 0.242 93 G HA3 -0.196 3.765 3.960 0.001 0.000 0.242 93 G C -1.054 173.863 174.900 0.027 0.000 1.364 93 G CA -0.870 44.280 45.100 0.083 0.000 0.888 93 G HN 0.599 nan 8.290 nan 0.000 0.566 94 D N 0.688 121.082 120.400 -0.010 0.000 2.313 94 D HA 0.528 5.169 4.640 0.001 0.000 0.247 94 D C 0.982 177.237 176.300 -0.076 0.000 1.094 94 D CA 0.617 54.591 54.000 -0.043 0.000 0.925 94 D CB 1.303 42.071 40.800 -0.055 0.000 1.188 94 D HN 0.948 nan 8.370 nan 0.000 0.430 95 A N 1.823 124.596 122.820 -0.080 0.000 2.483 95 A HA 0.145 4.465 4.320 0.001 0.000 0.238 95 A C 0.222 177.682 177.584 -0.208 0.000 1.070 95 A CA -0.004 51.966 52.037 -0.112 0.000 0.770 95 A CB 0.360 19.318 19.000 -0.069 0.000 1.008 95 A HN 0.474 nan 8.150 nan 0.000 0.497 96 Q N 0.427 120.005 119.800 -0.371 0.000 2.351 96 Q HA 0.416 4.756 4.340 0.001 0.000 0.273 96 Q C -0.931 174.828 176.000 -0.401 0.000 1.077 96 Q CA -0.703 54.719 55.803 -0.634 0.000 0.843 96 Q CB 2.353 30.161 28.738 -1.550 0.000 1.367 96 Q HN 0.883 nan 8.270 nan 0.000 0.449 97 H N 1.502 120.392 119.070 -0.300 0.000 2.572 97 H HA 0.595 5.152 4.556 0.001 0.000 0.359 97 H C -1.717 173.709 175.328 0.163 0.000 1.134 97 H CA -0.689 55.334 56.048 -0.042 0.000 1.187 97 H CB 1.321 31.049 29.762 -0.057 0.000 1.597 97 H HN 0.535 nan 8.280 nan 0.000 0.524 98 L N 1.515 122.429 121.223 -0.514 0.000 2.359 98 L HA 0.647 4.988 4.340 0.001 0.000 0.256 98 L C -0.903 175.562 176.870 -0.675 0.000 1.026 98 L CA -0.775 53.810 54.840 -0.426 0.000 0.828 98 L CB 1.773 43.746 42.059 -0.143 0.000 1.406 98 L HN 0.462 nan 8.230 nan 0.000 0.413 99 T N 1.767 116.138 114.554 -0.304 0.000 2.792 99 T HA 0.616 4.967 4.350 0.001 0.000 0.280 99 T C -0.015 174.647 174.700 -0.064 0.000 0.990 99 T CA -0.453 61.558 62.100 -0.148 0.000 0.960 99 T CB 1.044 69.918 68.868 0.010 0.000 0.939 99 T HN 0.587 nan 8.240 nan 0.000 0.439 100 L N 3.205 124.388 121.223 -0.068 0.000 2.514 100 L HA 0.185 4.525 4.340 0.001 0.000 0.280 100 L C 0.695 177.676 176.870 0.184 0.000 1.223 100 L CA 0.282 55.117 54.840 -0.008 0.000 0.864 100 L CB 0.167 42.047 42.059 -0.298 0.000 1.118 100 L HN 0.435 nan 8.230 nan 0.000 0.494 101 K N 3.717 124.278 120.400 0.270 0.000 2.235 101 K HA 0.350 4.671 4.320 0.001 0.000 0.266 101 K C -0.693 176.076 176.600 0.282 0.000 0.980 101 K CA -0.860 55.576 56.287 0.248 0.000 0.849 101 K CB 1.700 34.275 32.500 0.125 0.000 1.098 101 K HN 0.384 nan 8.250 nan 0.000 0.445 102 K N 2.590 123.061 120.400 0.119 0.000 2.401 102 K HA 0.103 4.424 4.320 0.001 0.000 0.278 102 K C -0.077 176.475 176.600 -0.081 0.000 1.018 102 K CA -0.075 56.104 56.287 -0.179 0.000 0.981 102 K CB 0.433 32.806 32.500 -0.212 0.000 0.933 102 K HN 0.347 nan 8.250 nan 0.000 0.477 103 L N 3.147 124.301 121.223 -0.113 0.000 2.361 103 L HA 0.156 4.497 4.340 0.001 0.000 0.278 103 L C 0.594 177.427 176.870 -0.061 0.000 1.113 103 L CA -0.371 54.437 54.840 -0.053 0.000 0.849 103 L CB 0.932 42.968 42.059 -0.039 0.000 1.155 103 L HN 0.751 nan 8.230 nan 0.000 0.452 104 A N 0.000 122.800 122.820 -0.034 0.000 2.254 104 A HA 0.000 4.321 4.320 0.001 0.000 0.244 104 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 104 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486