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 1wpl_1_S DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.355 55.300 0.093 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 P HA 0.005 nan 4.420 nan 0.000 0.217 2 P C -0.126 177.235 177.300 0.102 0.000 1.154 2 P CA 1.216 64.291 63.100 -0.042 0.000 0.841 2 P CB 0.280 31.930 31.700 -0.083 0.000 0.790 3 Y N -0.039 120.437 120.300 0.294 0.000 2.299 3 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 3 Y C 0.578 176.602 175.900 0.207 0.000 1.164 3 Y CA -0.691 57.576 58.100 0.279 0.000 1.234 3 Y CB 0.799 39.367 38.460 0.180 0.000 1.219 3 Y HN -0.155 nan 8.280 nan 0.000 0.497 4 L N 4.055 125.489 121.223 0.353 0.000 2.422 4 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 4 L C -1.650 175.298 176.870 0.129 0.000 0.984 4 L CA -0.648 54.264 54.840 0.121 0.000 0.819 4 L CB 1.884 43.835 42.059 -0.181 0.000 1.330 4 L HN 0.520 nan 8.230 nan 0.000 0.410 5 L N 5.878 127.152 121.223 0.085 0.000 2.376 5 L HA 0.652 4.991 4.340 -0.000 0.000 0.275 5 L C -0.663 176.265 176.870 0.096 0.000 0.987 5 L CA -0.545 54.356 54.840 0.102 0.000 0.828 5 L CB 1.725 43.831 42.059 0.078 0.000 1.249 5 L HN 0.593 nan 8.230 nan 0.000 0.409 6 I N 0.666 121.329 120.570 0.154 0.000 2.892 6 I HA 0.944 5.114 4.170 -0.000 0.000 0.306 6 I C -0.242 176.052 176.117 0.295 0.000 1.078 6 I CA -0.391 61.011 61.300 0.170 0.000 1.032 6 I CB 2.412 40.469 38.000 0.096 0.000 1.229 6 I HN 0.601 nan 8.210 nan 0.000 0.435 7 S N 1.919 117.778 115.700 0.265 0.000 2.625 7 S HA 0.782 5.252 4.470 -0.000 0.000 0.271 7 S C -0.781 173.983 174.600 0.274 0.000 1.161 7 S CA -0.585 57.790 58.200 0.292 0.000 0.820 7 S CB 1.928 65.218 63.200 0.149 0.000 1.137 7 S HN 1.016 nan 8.310 nan 0.000 0.470 8 T N 0.326 115.039 114.554 0.264 0.000 2.923 8 T HA 0.514 4.864 4.350 -0.000 0.000 0.311 8 T C -1.822 172.954 174.700 0.126 0.000 1.183 8 T CA -0.432 61.791 62.100 0.206 0.000 1.020 8 T CB 1.868 70.898 68.868 0.270 0.000 1.165 8 T HN 0.740 nan 8.240 nan 0.000 0.482 9 Q N 2.738 122.592 119.800 0.090 0.000 2.226 9 Q HA 0.627 4.967 4.340 -0.000 0.000 0.256 9 Q C 1.017 177.046 176.000 0.047 0.000 0.962 9 Q CA -0.670 55.166 55.803 0.055 0.000 0.887 9 Q CB 2.028 30.790 28.738 0.040 0.000 1.282 9 Q HN 0.790 nan 8.270 nan 0.000 0.449 10 I N -1.011 119.577 120.570 0.030 0.000 4.753 10 I HA -0.459 3.711 4.170 -0.000 0.000 0.045 10 I C 0.373 176.509 176.117 0.032 0.000 0.629 10 I CA 1.634 62.949 61.300 0.024 0.000 0.624 10 I CB -0.610 37.403 38.000 0.021 0.000 0.598 10 I HN 0.582 nan 8.210 nan 0.000 0.156 11 R N 1.388 121.915 120.500 0.044 0.000 2.562 11 R HA 0.454 4.794 4.340 -0.000 0.000 0.298 11 R C 0.603 176.950 176.300 0.078 0.000 0.961 11 R CA -0.309 55.823 56.100 0.052 0.000 0.881 11 R CB 1.637 31.962 30.300 0.041 0.000 1.159 11 R HN 0.539 nan 8.270 nan 0.000 0.450 12 M N 1.039 120.697 119.600 0.097 0.000 2.388 12 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 12 M C 0.807 177.167 176.300 0.099 0.000 1.088 12 M CA 1.212 56.597 55.300 0.141 0.000 1.134 12 M CB 0.040 32.761 32.600 0.201 0.000 1.384 12 M HN 0.261 nan 8.290 nan 0.000 0.447 13 E N 1.794 122.037 120.200 0.070 0.000 2.461 13 E HA 0.134 4.483 4.350 -0.000 0.000 0.196 13 E C 0.139 176.763 176.600 0.040 0.000 1.129 13 E CA 0.143 56.572 56.400 0.049 0.000 0.902 13 E CB -0.270 29.453 29.700 0.039 0.000 0.963 13 E HN 0.410 nan 8.360 nan 0.000 0.503 14 V N -0.817 119.126 119.914 0.048 0.000 3.147 14 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 14 V C 0.014 176.140 176.094 0.054 0.000 1.302 14 V CA -0.313 62.013 62.300 0.042 0.000 1.015 14 V CB 1.969 33.815 31.823 0.038 0.000 1.086 14 V HN 0.212 nan 8.190 nan 0.000 0.437 15 G N 3.602 112.433 108.800 0.053 0.000 2.508 15 G HA2 0.614 4.574 3.960 -0.000 0.000 0.278 15 G HA3 0.614 4.574 3.960 -0.000 0.000 0.278 15 G C -2.440 172.504 174.900 0.073 0.000 1.389 15 G CA -0.851 44.292 45.100 0.071 0.000 1.050 15 G HN 0.709 nan 8.290 nan 0.000 0.522 16 P HA 0.286 nan 4.420 nan 0.000 0.276 16 P C -0.810 176.572 177.300 0.137 0.000 1.252 16 P CA -0.029 63.157 63.100 0.143 0.000 0.802 16 P CB 1.213 33.021 31.700 0.180 0.000 1.035 17 T N 2.004 116.650 114.554 0.153 0.000 2.792 17 T HA 0.408 4.757 4.350 -0.000 0.000 0.280 17 T C 0.107 174.909 174.700 0.170 0.000 0.990 17 T CA -0.337 61.843 62.100 0.133 0.000 0.960 17 T CB 0.487 69.392 68.868 0.062 0.000 0.939 17 T HN 0.207 nan 8.240 nan 0.000 0.439 18 M N 3.514 123.218 119.600 0.174 0.000 2.162 18 M HA 0.247 4.727 4.480 -0.000 0.000 0.356 18 M C 0.961 177.352 176.300 0.152 0.000 1.303 18 M CA -0.407 55.008 55.300 0.192 0.000 1.116 18 M CB 0.842 33.544 32.600 0.171 0.000 1.632 18 M HN 0.516 nan 8.290 nan 0.000 0.469 19 V N 0.354 120.362 119.914 0.156 0.000 3.346 19 V HA 0.823 4.942 4.120 -0.000 0.000 0.309 19 V C 0.357 176.506 176.094 0.091 0.000 1.457 19 V CA 0.291 62.641 62.300 0.083 0.000 1.069 19 V CB -0.326 31.507 31.823 0.017 0.000 0.944 19 V HN 0.875 nan 8.190 nan 0.000 0.449 20 G N 0.441 109.357 108.800 0.194 0.000 2.355 20 G HA2 0.423 4.383 3.960 -0.000 0.000 0.296 20 G HA3 0.423 4.383 3.960 -0.000 0.000 0.296 20 G C -1.754 173.345 174.900 0.332 0.000 1.507 20 G CA -0.007 45.232 45.100 0.231 0.000 0.823 20 G HN 0.360 nan 8.290 nan 0.000 0.569 21 D N -0.736 119.819 120.400 0.258 0.000 2.564 21 D HA 0.293 4.933 4.640 -0.000 0.000 0.273 21 D C 0.701 177.136 176.300 0.224 0.000 1.192 21 D CA -0.437 53.669 54.000 0.177 0.000 1.080 21 D CB 1.661 42.496 40.800 0.059 0.000 1.160 21 D HN 0.453 nan 8.370 nan 0.000 0.607 22 E N -0.711 119.512 120.200 0.039 0.000 2.085 22 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 22 E C 1.033 177.594 176.600 -0.064 0.000 0.994 22 E CA 1.136 57.486 56.400 -0.084 0.000 0.801 22 E CB -0.184 29.338 29.700 -0.298 0.000 0.743 22 E HN 0.426 nan 8.360 nan 0.000 0.453 23 H N 0.235 119.400 119.070 0.159 0.000 2.610 23 H HA 0.270 4.825 4.556 -0.001 0.000 0.302 23 H C 0.075 175.469 175.328 0.110 0.000 1.063 23 H CA -0.083 56.036 56.048 0.119 0.000 1.159 23 H CB -0.030 29.782 29.762 0.082 0.000 1.427 23 H HN -0.090 nan 8.280 nan 0.000 0.553 24 S N 0.963 116.790 115.700 0.211 0.000 2.617 24 S HA -0.034 4.436 4.470 -0.000 0.000 0.269 24 S C 0.530 175.125 174.600 -0.009 0.000 1.292 24 S CA -0.682 57.565 58.200 0.078 0.000 1.010 24 S CB 1.362 64.557 63.200 -0.008 0.000 0.944 24 S HN 0.366 nan 8.310 nan 0.000 0.536 25 D N 2.068 122.446 120.400 -0.037 0.000 2.402 25 D HA 0.044 4.684 4.640 -0.000 0.000 0.268 25 D C -1.640 174.583 176.300 -0.129 0.000 1.294 25 D CA -1.454 52.521 54.000 -0.042 0.000 0.945 25 D CB 0.788 41.581 40.800 -0.011 0.000 1.112 25 D HN 0.094 nan 8.370 nan 0.000 0.517 26 P HA -0.156 nan 4.420 nan 0.000 0.216 26 P C 1.151 178.388 177.300 -0.104 0.000 1.150 26 P CA 0.976 64.013 63.100 -0.105 0.000 0.843 26 P CB 0.285 31.978 31.700 -0.011 0.000 0.787 27 E N -0.633 119.529 120.200 -0.062 0.000 2.047 27 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 27 E C 1.873 178.434 176.600 -0.064 0.000 0.987 27 E CA 0.737 57.109 56.400 -0.047 0.000 0.799 27 E CB -0.573 29.113 29.700 -0.022 0.000 0.752 27 E HN -0.004 nan 8.360 nan 0.000 0.449 28 L N 0.716 121.898 121.223 -0.069 0.000 2.046 28 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 28 L C 2.180 178.967 176.870 -0.138 0.000 1.077 28 L CA 1.677 56.474 54.840 -0.071 0.000 0.747 28 L CB -0.385 41.645 42.059 -0.048 0.000 0.896 28 L HN 0.244 nan 8.230 nan 0.000 0.432 29 M N -0.927 118.533 119.600 -0.234 0.000 2.117 29 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 29 M C 2.294 178.490 176.300 -0.173 0.000 1.065 29 M CA 1.711 56.822 55.300 -0.316 0.000 1.114 29 M CB -1.335 30.828 32.600 -0.728 0.000 1.361 29 M HN 0.522 nan 8.290 nan 0.000 0.408 30 Q N 0.310 120.034 119.800 -0.126 0.000 2.079 30 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 30 Q C 1.952 177.917 176.000 -0.059 0.000 0.974 30 Q CA 1.369 57.131 55.803 -0.068 0.000 0.840 30 Q CB 0.049 28.760 28.738 -0.045 0.000 0.898 30 Q HN 0.585 nan 8.270 nan 0.000 0.430 31 Q N 0.026 119.791 119.800 -0.059 0.000 2.135 31 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 31 Q C 2.022 177.991 176.000 -0.051 0.000 0.981 31 Q CA 1.213 56.990 55.803 -0.044 0.000 0.856 31 Q CB -0.006 28.713 28.738 -0.032 0.000 0.902 31 Q HN 0.416 nan 8.270 nan 0.000 0.425 32 L N -0.973 120.207 121.223 -0.071 0.000 2.478 32 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 32 L C 1.139 177.967 176.870 -0.071 0.000 1.140 32 L CA 0.466 55.261 54.840 -0.075 0.000 0.842 32 L CB -0.143 41.858 42.059 -0.096 0.000 0.953 32 L HN 0.429 nan 8.230 nan 0.000 0.452 33 G N 0.373 109.132 108.800 -0.068 0.000 2.149 33 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.235 33 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.235 33 G C 0.243 175.086 174.900 -0.096 0.000 1.018 33 G CA 0.026 45.086 45.100 -0.067 0.000 0.728 33 G HN 0.490 nan 8.290 nan 0.000 0.508 34 A N -0.248 122.518 122.820 -0.090 0.000 2.340 34 A HA 0.839 5.159 4.320 -0.000 0.000 0.268 34 A C 0.694 178.246 177.584 -0.053 0.000 1.100 34 A CA 0.664 52.639 52.037 -0.103 0.000 0.803 34 A CB 0.849 19.837 19.000 -0.020 0.000 1.043 34 A HN 1.036 nan 8.150 nan 0.000 0.488 35 S N 0.540 116.106 115.700 -0.223 0.000 2.638 35 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 35 S C -0.199 174.421 174.600 0.034 0.000 1.111 35 S CA -0.741 57.392 58.200 -0.112 0.000 1.027 35 S CB 1.410 64.472 63.200 -0.231 0.000 1.064 35 S HN 0.689 nan 8.310 nan 0.000 0.525 36 K N 1.465 121.889 120.400 0.040 0.000 2.182 36 K HA 0.542 4.862 4.320 -0.000 0.000 0.262 36 K C -0.455 176.214 176.600 0.115 0.000 0.957 36 K CA -0.651 55.562 56.287 -0.122 0.000 0.842 36 K CB 0.740 33.023 32.500 -0.360 0.000 1.099 36 K HN 0.822 nan 8.250 nan 0.000 0.438 37 R N 1.869 122.475 120.500 0.177 0.000 2.752 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 37 R C -1.537 174.783 176.300 0.034 0.000 1.026 37 R CA -1.167 55.032 56.100 0.163 0.000 0.901 37 R CB 1.306 31.673 30.300 0.112 0.000 1.243 37 R HN 0.527 nan 8.270 nan 0.000 0.463 38 R N 2.237 122.638 120.500 -0.165 0.000 2.472 38 R HA 0.293 4.633 4.340 -0.000 0.000 0.294 38 R C -1.179 174.919 176.300 -0.337 0.000 1.243 38 R CA -0.553 55.268 56.100 -0.466 0.000 1.023 38 R CB 1.658 31.407 30.300 -0.919 0.000 1.157 38 R HN 0.482 nan 8.270 nan 0.000 0.530 39 V N 4.981 124.707 119.914 -0.313 0.000 2.740 39 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 39 V C 1.196 177.128 176.094 -0.271 0.000 1.054 39 V CA -0.212 61.935 62.300 -0.255 0.000 1.106 39 V CB 0.988 32.677 31.823 -0.223 0.000 0.957 39 V HN 0.714 nan 8.190 nan 0.000 0.486 40 L N 4.662 125.768 121.223 -0.196 0.000 2.601 40 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 40 L C 1.291 178.056 176.870 -0.175 0.000 1.219 40 L CA 1.438 56.177 54.840 -0.169 0.000 0.915 40 L CB -0.072 41.916 42.059 -0.119 0.000 1.160 40 L HN 1.068 nan 8.230 nan 0.000 0.494 41 G N 3.050 111.740 108.800 -0.183 0.000 2.313 41 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 41 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 41 G C 0.191 174.955 174.900 -0.226 0.000 1.023 41 G CA -0.296 44.705 45.100 -0.164 0.000 0.626 41 G HN 0.578 nan 8.290 nan 0.000 0.503 42 N N 0.967 119.440 118.700 -0.378 0.000 2.498 42 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 42 N C -0.276 174.862 175.510 -0.619 0.000 1.097 42 N CA -0.235 52.414 53.050 -0.668 0.000 0.973 42 N CB 0.816 38.555 38.487 -1.248 0.000 1.153 42 N HN 0.434 nan 8.380 nan 0.000 0.472 43 N N 1.146 119.572 118.700 -0.457 0.000 2.839 43 N HA 0.248 4.988 4.740 -0.000 0.000 0.314 43 N C -1.289 174.194 175.510 -0.046 0.000 1.449 43 N CA -0.362 52.567 53.050 -0.202 0.000 1.050 43 N CB -0.095 38.375 38.487 -0.029 0.000 1.364 43 N HN 0.429 nan 8.380 nan 0.000 0.512 44 F N -2.976 116.882 119.950 -0.154 0.000 2.799 44 F HA 0.414 4.941 4.527 -0.001 0.000 0.316 44 F C -1.728 173.938 175.800 -0.224 0.000 1.155 44 F CA -1.661 56.272 58.000 -0.112 0.000 0.916 44 F CB 0.529 39.507 39.000 -0.037 0.000 1.294 44 F HN -0.201 nan 8.300 nan 0.000 0.447 45 Y N 0.977 121.407 120.300 0.216 0.000 2.403 45 Y HA 0.605 5.154 4.550 -0.000 0.000 0.323 45 Y C 0.110 176.104 175.900 0.156 0.000 1.226 45 Y CA -0.224 57.917 58.100 0.068 0.000 1.235 45 Y CB 1.589 40.004 38.460 -0.075 0.000 1.248 45 Y HN 0.717 nan 8.280 nan 0.000 0.489 46 E N 0.160 120.480 120.200 0.199 0.000 2.383 46 E HA 0.432 4.781 4.350 -0.000 0.000 0.275 46 E C -2.214 174.427 176.600 0.069 0.000 0.918 46 E CA -1.031 55.475 56.400 0.177 0.000 0.764 46 E CB 1.758 31.614 29.700 0.260 0.000 1.252 46 E HN 0.524 nan 8.360 nan 0.000 0.449 47 Y N 1.006 121.433 120.300 0.211 0.000 2.341 47 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 47 Y C -0.633 175.396 175.900 0.214 0.000 1.014 47 Y CA -0.533 57.668 58.100 0.168 0.000 1.111 47 Y CB 1.497 39.999 38.460 0.070 0.000 1.194 47 Y HN 0.570 nan 8.280 nan 0.000 0.462 48 Y N 1.113 121.527 120.300 0.189 0.000 2.615 48 Y HA 0.849 5.399 4.550 -0.000 0.000 0.341 48 Y C -1.656 174.297 175.900 0.089 0.000 1.089 48 Y CA -1.723 56.447 58.100 0.117 0.000 1.049 48 Y CB 1.012 39.523 38.460 0.085 0.000 1.296 48 Y HN 0.368 nan 8.280 nan 0.000 0.470 49 V N -0.812 119.104 119.914 0.004 0.000 3.078 49 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 49 V C -0.623 175.528 176.094 0.096 0.000 1.138 49 V CA -1.011 61.238 62.300 -0.085 0.000 1.007 49 V CB 2.109 33.900 31.823 -0.055 0.000 1.045 49 V HN 0.930 nan 8.190 nan 0.000 0.432 50 N N 0.693 119.432 118.700 0.064 0.000 2.398 50 N HA 0.072 4.812 4.740 -0.000 0.000 0.188 50 N C 0.016 175.561 175.510 0.058 0.000 1.122 50 N CA 0.228 53.341 53.050 0.105 0.000 0.866 50 N CB -0.007 38.534 38.487 0.090 0.000 0.970 50 N HN 0.764 nan 8.380 nan 0.000 0.462 51 D N 1.550 121.967 120.400 0.028 0.000 2.339 51 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 51 D C -2.194 174.111 176.300 0.008 0.000 1.115 51 D CA -1.139 52.864 54.000 0.006 0.000 0.917 51 D CB 0.903 41.690 40.800 -0.022 0.000 1.192 51 D HN -0.005 nan 8.370 nan 0.000 0.428 52 P HA 0.085 nan 4.420 nan 0.000 0.274 52 P C -1.716 175.549 177.300 -0.058 0.000 1.246 52 P CA -0.985 62.113 63.100 -0.004 0.000 0.795 52 P CB 0.300 31.998 31.700 -0.002 0.000 1.006 53 P HA -0.164 nan 4.420 nan 0.000 0.218 53 P C 1.477 178.565 177.300 -0.353 0.000 1.148 53 P CA 1.504 64.434 63.100 -0.284 0.000 0.822 53 P CB 0.163 31.598 31.700 -0.442 0.000 0.784 54 R N -0.114 120.255 120.500 -0.220 0.000 2.083 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 54 R C 2.291 178.502 176.300 -0.149 0.000 1.137 54 R CA 1.413 57.406 56.100 -0.178 0.000 0.951 54 R CB -0.555 29.696 30.300 -0.082 0.000 0.851 54 R HN 0.069 nan 8.270 nan 0.000 0.434 55 I N 0.712 121.217 120.570 -0.109 0.000 2.208 55 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 55 I C 2.395 178.448 176.117 -0.106 0.000 1.097 55 I CA 1.135 62.384 61.300 -0.084 0.000 1.363 55 I CB -0.940 37.026 38.000 -0.058 0.000 1.051 55 I HN 0.060 nan 8.210 nan 0.000 0.413 56 V N 0.762 120.592 119.914 -0.139 0.000 2.515 56 V HA -0.209 3.910 4.120 -0.000 0.000 0.250 56 V C 2.532 178.516 176.094 -0.184 0.000 1.058 56 V CA 1.141 63.350 62.300 -0.152 0.000 1.064 56 V CB -0.447 31.279 31.823 -0.162 0.000 0.675 56 V HN 0.329 nan 8.190 nan 0.000 0.461 57 L N -0.417 120.661 121.223 -0.242 0.000 2.109 57 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 57 L C 2.343 179.140 176.870 -0.123 0.000 1.086 57 L CA 1.347 56.048 54.840 -0.232 0.000 0.760 57 L CB -0.602 41.265 42.059 -0.319 0.000 0.910 57 L HN 0.315 nan 8.230 nan 0.000 0.437 58 D N 0.265 120.604 120.400 -0.102 0.000 2.117 58 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 58 D C 2.176 178.452 176.300 -0.042 0.000 0.982 58 D CA 1.090 55.055 54.000 -0.058 0.000 0.828 58 D CB -0.004 40.766 40.800 -0.051 0.000 0.967 58 D HN 0.236 nan 8.370 nan 0.000 0.464 59 K N 0.244 120.611 120.400 -0.055 0.000 2.097 59 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 59 K C 2.225 178.816 176.600 -0.015 0.000 1.049 59 K CA 0.551 56.814 56.287 -0.039 0.000 0.933 59 K CB -0.112 32.355 32.500 -0.055 0.000 0.717 59 K HN 0.184 nan 8.250 nan 0.000 0.442 60 L N 0.683 121.886 121.223 -0.034 0.000 2.291 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 60 L C 2.447 179.411 176.870 0.157 0.000 1.120 60 L CA 0.766 55.621 54.840 0.026 0.000 0.799 60 L CB -0.274 41.711 42.059 -0.123 0.000 0.925 60 L HN 0.228 nan 8.230 nan 0.000 0.446 61 E N 0.154 120.395 120.200 0.068 0.000 2.051 61 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 61 E C 2.272 178.900 176.600 0.047 0.000 0.991 61 E CA 1.827 58.262 56.400 0.058 0.000 0.799 61 E CB -0.187 29.523 29.700 0.017 0.000 0.748 61 E HN 0.439 nan 8.360 nan 0.000 0.449 62 C N 0.575 119.895 119.300 0.033 0.000 2.411 62 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 62 C C 2.156 177.163 174.990 0.029 0.000 1.288 62 C CA 0.774 59.803 59.018 0.018 0.000 1.764 62 C CB -1.055 26.690 27.740 0.008 0.000 1.974 62 C HN 0.308 nan 8.230 nan 0.000 0.498 63 R N 0.534 121.086 120.500 0.087 0.000 2.391 63 R HA 0.291 4.631 4.340 -0.000 0.000 0.249 63 R C 1.319 177.625 176.300 0.010 0.000 0.957 63 R CA 0.537 56.699 56.100 0.103 0.000 1.093 63 R CB -0.651 29.782 30.300 0.222 0.000 1.156 63 R HN 0.527 nan 8.270 nan 0.000 0.526 64 G N -0.165 108.618 108.800 -0.030 0.000 2.182 64 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 64 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 64 G C -0.261 174.443 174.900 -0.326 0.000 1.042 64 G CA -0.281 44.709 45.100 -0.183 0.000 0.775 64 G HN 0.246 nan 8.290 nan 0.000 0.501 65 F N -0.610 119.298 119.950 -0.069 0.000 2.470 65 F HA 0.806 5.332 4.527 -0.000 0.000 0.329 65 F C 0.734 176.515 175.800 -0.033 0.000 1.072 65 F CA -0.941 57.020 58.000 -0.064 0.000 0.989 65 F CB 1.740 40.713 39.000 -0.044 0.000 1.193 65 F HN 0.129 nan 8.300 nan 0.000 0.481 66 R N 1.159 121.779 120.500 0.200 0.000 2.686 66 R HA 0.637 4.977 4.340 -0.000 0.000 0.283 66 R C -1.873 174.538 176.300 0.185 0.000 0.978 66 R CA -0.730 55.456 56.100 0.143 0.000 0.897 66 R CB 1.941 32.296 30.300 0.092 0.000 1.192 66 R HN 0.530 nan 8.270 nan 0.000 0.457 67 V N 5.917 125.927 119.914 0.160 0.000 2.479 67 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 67 V C 0.779 176.987 176.094 0.189 0.000 1.031 67 V CA 0.190 62.610 62.300 0.200 0.000 1.038 67 V CB 1.173 33.125 31.823 0.216 0.000 0.981 67 V HN 0.758 nan 8.190 nan 0.000 0.478 68 L N 4.327 125.675 121.223 0.208 0.000 2.316 68 L HA 0.329 4.668 4.340 -0.000 0.000 0.207 68 L C 0.950 177.900 176.870 0.134 0.000 1.070 68 L CA 1.256 56.198 54.840 0.171 0.000 0.820 68 L CB 0.370 42.553 42.059 0.206 0.000 0.992 68 L HN 0.709 nan 8.230 nan 0.000 0.466 69 S N -0.861 114.925 115.700 0.142 0.000 2.537 69 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 69 S C -1.317 173.314 174.600 0.052 0.000 1.148 69 S CA -0.608 57.640 58.200 0.080 0.000 0.868 69 S CB 1.122 64.348 63.200 0.043 0.000 1.115 69 S HN 0.035 nan 8.310 nan 0.000 0.461 70 M N 3.369 122.941 119.600 -0.046 0.000 2.393 70 M HA 0.638 5.118 4.480 -0.000 0.000 0.299 70 M C -1.258 174.890 176.300 -0.252 0.000 1.103 70 M CA -0.073 55.068 55.300 -0.267 0.000 0.910 70 M CB 2.042 34.433 32.600 -0.348 0.000 1.659 70 M HN 0.700 nan 8.290 nan 0.000 0.445 71 T N 2.191 116.553 114.554 -0.321 0.000 2.843 71 T HA 0.801 5.150 4.350 -0.000 0.000 0.302 71 T C -0.988 173.565 174.700 -0.245 0.000 1.232 71 T CA -0.411 61.557 62.100 -0.220 0.000 1.009 71 T CB 1.883 70.670 68.868 -0.136 0.000 1.254 71 T HN 0.890 nan 8.240 nan 0.000 0.504 72 G N 0.555 109.255 108.800 -0.167 0.000 2.415 72 G HA2 0.621 4.580 3.960 -0.000 0.000 0.327 72 G HA3 0.621 4.580 3.960 -0.000 0.000 0.327 72 G C -1.246 173.596 174.900 -0.095 0.000 1.182 72 G CA -0.471 44.544 45.100 -0.141 0.000 0.924 72 G HN 0.839 nan 8.290 nan 0.000 0.470 73 V N 3.490 123.356 119.914 -0.079 0.000 2.462 73 V HA 0.717 4.836 4.120 -0.000 0.000 0.288 73 V C 0.719 176.790 176.094 -0.038 0.000 1.020 73 V CA 1.198 63.466 62.300 -0.053 0.000 0.857 73 V CB 0.485 32.279 31.823 -0.049 0.000 1.013 73 V HN 2.284 nan 8.190 nan 0.000 0.431 74 G N 6.242 115.023 108.800 -0.031 0.000 2.514 74 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 74 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 74 G C 0.249 175.134 174.900 -0.024 0.000 1.150 74 G CA 0.533 45.620 45.100 -0.022 0.000 0.959 74 G HN 0.870 nan 8.290 nan 0.000 0.556 75 Q N 1.185 120.976 119.800 -0.016 0.000 2.188 75 Q HA 0.278 4.618 4.340 -0.000 0.000 0.212 75 Q C 0.486 176.479 176.000 -0.012 0.000 0.846 75 Q CA 0.603 56.399 55.803 -0.013 0.000 0.989 75 Q CB 0.637 29.373 28.738 -0.004 0.000 1.114 75 Q HN 0.515 nan 8.270 nan 0.000 0.488 76 T N 1.118 115.659 114.554 -0.021 0.000 2.829 76 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 76 T C -0.609 174.049 174.700 -0.071 0.000 0.990 76 T CA -0.453 61.635 62.100 -0.020 0.000 1.028 76 T CB 1.284 70.150 68.868 -0.004 0.000 0.951 76 T HN -0.022 nan 8.240 nan 0.000 0.460 77 L N 4.501 125.670 121.223 -0.089 0.000 2.282 77 L HA 0.655 4.995 4.340 -0.000 0.000 0.288 77 L C -0.858 175.822 176.870 -0.318 0.000 1.033 77 L CA -0.362 54.312 54.840 -0.278 0.000 0.807 77 L CB 1.304 43.175 42.059 -0.314 0.000 1.209 77 L HN 0.435 nan 8.230 nan 0.000 0.423 78 V N 3.893 123.547 119.914 -0.433 0.000 2.656 78 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 78 V C -0.942 174.944 176.094 -0.347 0.000 1.051 78 V CA -0.815 61.347 62.300 -0.230 0.000 0.893 78 V CB 2.103 33.868 31.823 -0.097 0.000 0.999 78 V HN 0.642 nan 8.190 nan 0.000 0.426 79 W N 2.390 123.702 121.300 0.020 0.000 2.587 79 W HA 0.465 5.125 4.660 -0.000 0.000 0.324 79 W C -0.500 176.044 176.519 0.041 0.000 1.040 79 W CA -0.726 56.636 57.345 0.029 0.000 1.222 79 W CB 1.955 31.430 29.460 0.024 0.000 1.381 79 W HN 0.576 nan 8.180 nan 0.000 0.483 80 C N 6.338 125.792 119.300 0.257 0.000 2.251 80 C HA 0.677 5.137 4.460 -0.000 0.000 0.323 80 C C -0.206 174.955 174.990 0.285 0.000 1.241 80 C CA -0.255 58.898 59.018 0.225 0.000 1.601 80 C CB -1.377 26.455 27.740 0.152 0.000 2.251 80 C HN 0.483 nan 8.230 nan 0.000 0.488 81 L N 5.318 126.717 121.223 0.293 0.000 2.330 81 L HA 0.602 4.941 4.340 -0.000 0.000 0.271 81 L C -0.117 177.011 176.870 0.430 0.000 1.013 81 L CA -0.274 54.753 54.840 0.312 0.000 0.816 81 L CB 1.233 43.410 42.059 0.198 0.000 1.287 81 L HN 0.669 nan 8.230 nan 0.000 0.435 82 H N 1.732 120.939 119.070 0.229 0.000 2.600 82 H HA 0.374 4.930 4.556 -0.000 0.000 0.357 82 H C -0.842 174.454 175.328 -0.054 0.000 1.106 82 H CA -0.859 55.178 56.048 -0.019 0.000 1.193 82 H CB 1.453 31.098 29.762 -0.194 0.000 1.594 82 H HN 0.252 nan 8.280 nan 0.000 0.526 83 K N 3.793 123.733 120.400 -0.768 0.000 2.237 83 K HA 0.101 4.420 4.320 -0.000 0.000 0.283 83 K C -0.543 175.531 176.600 -0.877 0.000 1.080 83 K CA 0.398 56.097 56.287 -0.979 0.000 0.965 83 K CB -0.271 31.701 32.500 -0.880 0.000 1.098 83 K HN 0.778 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.877 120.200 -0.538 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.212 56.400 -0.313 0.000 0.976 84 E CB 0.000 29.621 29.700 -0.131 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440