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 3k1s_1_F DATA FIRST_RESID 3 DATA SEQUENCE TTAEQIPFQL ILNSGNARSF AXEALQFAKQ GKXAEADEAX VKAKEAINEA DATA SEQUENCE HHFQTELIQS EARGEKTEIS VLLIHAQDHL XNAITVKELA AEFIDLYKKL DATA SEQUENCE EAKG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.003 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 T N 1.443 115.996 114.554 -0.002 0.000 2.932 4 T HA 0.549 4.900 4.350 0.002 0.000 0.312 4 T C 1.727 176.406 174.700 -0.035 0.000 1.071 4 T CA 0.542 62.637 62.100 -0.009 0.000 1.128 4 T CB 0.502 69.377 68.868 0.010 0.000 0.984 4 T HN 0.687 nan 8.240 nan 0.000 0.549 5 A N 3.477 126.268 122.820 -0.049 0.000 1.968 5 A HA 0.050 4.371 4.320 0.002 0.000 0.217 5 A C 2.003 179.500 177.584 -0.146 0.000 1.169 5 A CA 1.356 53.345 52.037 -0.079 0.000 0.638 5 A CB -0.435 18.523 19.000 -0.069 0.000 0.812 5 A HN 0.894 nan 8.150 nan 0.000 0.446 6 E N -0.560 119.531 120.200 -0.182 0.000 2.299 6 E HA -0.073 4.278 4.350 0.002 0.000 0.193 6 E C 1.946 178.317 176.600 -0.382 0.000 0.998 6 E CA 0.706 56.854 56.400 -0.420 0.000 0.851 6 E CB -0.203 29.210 29.700 -0.478 0.000 0.795 6 E HN 0.776 nan 8.360 nan 0.000 0.492 7 Q N 0.757 120.481 119.800 -0.126 0.000 2.029 7 Q HA -0.239 4.102 4.340 0.002 0.000 0.209 7 Q C 1.981 177.893 176.000 -0.145 0.000 0.999 7 Q CA 1.840 57.619 55.803 -0.041 0.000 0.857 7 Q CB -0.159 28.566 28.738 -0.022 0.000 0.926 7 Q HN 0.340 nan 8.270 nan 0.000 0.415 8 I N 0.551 120.994 120.570 -0.211 0.000 2.202 8 I HA -0.186 3.985 4.170 0.002 0.000 0.242 8 I C -0.899 175.031 176.117 -0.310 0.000 1.091 8 I CA 0.695 61.795 61.300 -0.334 0.000 1.368 8 I CB -1.032 36.838 38.000 -0.216 0.000 1.058 8 I HN 0.248 nan 8.210 nan 0.000 0.410 9 P HA -0.210 nan 4.420 nan 0.000 0.216 9 P C 1.624 178.833 177.300 -0.151 0.000 1.157 9 P CA 1.727 64.694 63.100 -0.221 0.000 0.880 9 P CB -0.124 31.382 31.700 -0.325 0.000 0.791 10 F N -0.120 119.756 119.950 -0.124 0.000 2.095 10 F HA -0.182 4.346 4.527 0.002 0.000 0.298 10 F C 2.515 178.224 175.800 -0.150 0.000 1.104 10 F CA 1.186 59.116 58.000 -0.116 0.000 1.232 10 F CB -1.609 37.336 39.000 -0.092 0.000 0.987 10 F HN -0.015 nan 8.300 nan 0.000 0.475 11 Q N 0.136 119.910 119.800 -0.044 0.000 2.061 11 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 11 Q C 2.591 178.528 176.000 -0.105 0.000 0.984 11 Q CA 1.458 57.153 55.803 -0.180 0.000 0.846 11 Q CB -1.008 27.326 28.738 -0.672 0.000 0.902 11 Q HN 0.428 nan 8.270 nan 0.000 0.421 12 L N 0.304 121.425 121.223 -0.170 0.000 2.012 12 L HA -0.220 4.121 4.340 0.002 0.000 0.210 12 L C 2.465 179.342 176.870 0.011 0.000 1.073 12 L CA 1.140 55.982 54.840 0.003 0.000 0.748 12 L CB -0.383 41.667 42.059 -0.014 0.000 0.891 12 L HN 0.213 nan 8.230 nan 0.000 0.431 13 I N -0.962 119.576 120.570 -0.053 0.000 2.315 13 I HA -0.291 3.880 4.170 0.002 0.000 0.248 13 I C 2.422 178.444 176.117 -0.157 0.000 1.117 13 I CA 0.800 61.980 61.300 -0.201 0.000 1.404 13 I CB -0.155 37.703 38.000 -0.236 0.000 1.071 13 I HN 0.230 nan 8.210 nan 0.000 0.419 14 L N 1.015 122.207 121.223 -0.051 0.000 2.005 14 L HA -0.169 4.172 4.340 0.002 0.000 0.207 14 L C 2.223 179.096 176.870 0.005 0.000 1.072 14 L CA 1.935 56.756 54.840 -0.032 0.000 0.744 14 L CB -0.797 41.258 42.059 -0.008 0.000 0.895 14 L HN 0.190 nan 8.230 nan 0.000 0.433 15 N N -0.750 117.991 118.700 0.067 0.000 2.120 15 N HA -0.156 4.585 4.740 0.002 0.000 0.188 15 N C 1.806 177.378 175.510 0.103 0.000 1.024 15 N CA 1.641 54.762 53.050 0.118 0.000 0.852 15 N CB -0.167 38.443 38.487 0.204 0.000 1.003 15 N HN 0.386 nan 8.380 nan 0.000 0.424 16 S N 0.405 116.158 115.700 0.089 0.000 2.356 16 S HA -0.068 4.403 4.470 0.002 0.000 0.223 16 S C 2.108 176.748 174.600 0.066 0.000 1.032 16 S CA 1.233 59.490 58.200 0.096 0.000 1.005 16 S CB -0.686 62.583 63.200 0.116 0.000 0.867 16 S HN 0.515 nan 8.310 nan 0.000 0.449 17 G N 2.632 111.438 108.800 0.010 0.000 2.446 17 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 17 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 17 G C 1.357 176.218 174.900 -0.066 0.000 1.168 17 G CA 0.950 46.044 45.100 -0.009 0.000 0.771 17 G HN 0.416 nan 8.290 nan 0.000 0.551 18 N N 1.228 119.869 118.700 -0.099 0.000 2.188 18 N HA -0.031 4.710 4.740 0.002 0.000 0.184 18 N C 2.460 177.812 175.510 -0.263 0.000 1.018 18 N CA 1.219 54.106 53.050 -0.271 0.000 0.858 18 N CB -0.566 37.798 38.487 -0.206 0.000 0.989 18 N HN 0.322 nan 8.380 nan 0.000 0.426 19 A N 1.387 124.233 122.820 0.044 0.000 1.877 19 A HA -0.155 4.166 4.320 0.002 0.000 0.216 19 A C 2.265 179.927 177.584 0.131 0.000 1.186 19 A CA 1.364 53.520 52.037 0.198 0.000 0.620 19 A CB -0.572 18.532 19.000 0.173 0.000 0.822 19 A HN 0.212 nan 8.150 nan 0.000 0.443 20 R N -0.269 120.268 120.500 0.062 0.000 2.094 20 R HA -0.145 4.196 4.340 0.002 0.000 0.239 20 R C 2.487 178.794 176.300 0.012 0.000 1.137 20 R CA 1.950 58.079 56.100 0.047 0.000 0.943 20 R CB -0.409 29.917 30.300 0.043 0.000 0.850 20 R HN 0.519 nan 8.270 nan 0.000 0.433 21 S N 0.257 115.910 115.700 -0.079 0.000 2.353 21 S HA -0.155 4.316 4.470 0.002 0.000 0.222 21 S C 1.658 176.232 174.600 -0.044 0.000 1.035 21 S CA 1.580 59.701 58.200 -0.132 0.000 1.025 21 S CB -0.404 62.631 63.200 -0.276 0.000 0.902 21 S HN 0.252 nan 8.310 nan 0.000 0.440 22 F N 2.060 122.033 119.950 0.040 0.000 2.120 22 F HA 0.008 4.536 4.527 0.002 0.000 0.300 22 F C 1.765 177.602 175.800 0.061 0.000 1.095 22 F CA 0.086 58.121 58.000 0.059 0.000 1.249 22 F CB -1.345 37.691 39.000 0.060 0.000 0.995 22 F HN 0.120 nan 8.300 nan 0.000 0.480 26 A N 1.727 124.676 122.820 0.216 0.000 1.883 26 A HA -0.136 4.186 4.320 0.002 0.000 0.217 26 A C 2.070 179.747 177.584 0.155 0.000 1.186 26 A CA 1.459 53.658 52.037 0.271 0.000 0.624 26 A CB -0.604 18.510 19.000 0.190 0.000 0.822 26 A HN 0.253 nan 8.150 nan 0.000 0.444 27 L N -0.957 120.304 121.223 0.064 0.000 2.017 27 L HA -0.236 4.105 4.340 0.002 0.000 0.208 27 L C 2.802 179.600 176.870 -0.120 0.000 1.073 27 L CA 1.560 56.400 54.840 -0.000 0.000 0.745 27 L CB -0.315 41.724 42.059 -0.033 0.000 0.894 27 L HN 0.367 nan 8.230 nan 0.000 0.432 28 Q N -0.551 119.147 119.800 -0.170 0.000 2.084 28 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 28 Q C 2.113 177.968 176.000 -0.241 0.000 0.978 28 Q CA 1.739 57.386 55.803 -0.260 0.000 0.844 28 Q CB -0.643 27.893 28.738 -0.337 0.000 0.898 28 Q HN 0.438 nan 8.270 nan 0.000 0.426 29 F N 0.972 120.870 119.950 -0.087 0.000 2.069 29 F HA -0.187 4.341 4.527 0.001 0.000 0.298 29 F C 2.479 178.206 175.800 -0.122 0.000 1.113 29 F CA 1.145 59.099 58.000 -0.078 0.000 1.214 29 F CB -1.145 37.833 39.000 -0.038 0.000 0.978 29 F HN 0.085 nan 8.300 nan 0.000 0.474 30 A N -0.484 122.370 122.820 0.056 0.000 1.940 30 A HA -0.265 4.056 4.320 0.002 0.000 0.219 30 A C 2.283 179.651 177.584 -0.361 0.000 1.176 30 A CA 1.979 53.971 52.037 -0.075 0.000 0.631 30 A CB -0.830 18.163 19.000 -0.013 0.000 0.814 30 A HN 0.383 nan 8.150 nan 0.000 0.446 31 K N -0.554 119.500 120.400 -0.577 0.000 2.097 31 K HA -0.134 4.187 4.320 0.002 0.000 0.205 31 K C 1.903 178.331 176.600 -0.288 0.000 1.050 31 K CA 1.466 57.306 56.287 -0.744 0.000 0.938 31 K CB -0.143 32.025 32.500 -0.552 0.000 0.718 31 K HN 0.630 nan 8.250 nan 0.000 0.442 32 Q N -0.999 118.710 119.800 -0.151 0.000 2.482 32 Q HA 0.033 4.374 4.340 0.002 0.000 0.209 32 Q C 0.675 176.670 176.000 -0.009 0.000 0.961 32 Q CA 0.564 56.339 55.803 -0.047 0.000 0.945 32 Q CB 0.558 29.298 28.738 0.004 0.000 1.012 32 Q HN 0.622 nan 8.270 nan 0.000 0.515 33 G N 1.206 109.991 108.800 -0.024 0.000 2.157 33 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 33 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 33 G C 0.036 174.952 174.900 0.027 0.000 0.979 33 G CA 0.245 45.353 45.100 0.013 0.000 0.650 33 G HN 0.234 nan 8.290 nan 0.000 0.529 37 E N 1.238 121.273 120.200 -0.275 0.000 2.077 37 E HA 0.026 4.377 4.350 0.002 0.000 0.193 37 E C 2.148 178.484 176.600 -0.439 0.000 0.989 37 E CA 1.688 57.753 56.400 -0.559 0.000 0.800 37 E CB -0.257 28.786 29.700 -1.095 0.000 0.746 37 E HN 0.706 nan 8.360 nan 0.000 0.452 38 A N 1.266 123.984 122.820 -0.169 0.000 1.883 38 A HA -0.243 4.078 4.320 0.002 0.000 0.217 38 A C 1.667 179.263 177.584 0.021 0.000 1.186 38 A CA 1.970 54.042 52.037 0.058 0.000 0.624 38 A CB -0.587 18.478 19.000 0.108 0.000 0.822 38 A HN 0.123 nan 8.150 nan 0.000 0.444 39 D N -0.765 119.621 120.400 -0.024 0.000 2.144 39 D HA -0.143 4.498 4.640 0.002 0.000 0.199 39 D C 1.886 178.156 176.300 -0.050 0.000 0.984 39 D CA 1.385 55.371 54.000 -0.023 0.000 0.834 39 D CB -0.311 40.472 40.800 -0.029 0.000 0.955 39 D HN 0.743 nan 8.370 nan 0.000 0.465 40 E N 0.443 120.587 120.200 -0.093 0.000 2.072 40 E HA -0.059 4.292 4.350 0.002 0.000 0.191 40 E C 0.920 177.447 176.600 -0.120 0.000 0.985 40 E CA 0.472 56.801 56.400 -0.118 0.000 0.801 40 E CB 0.108 29.712 29.700 -0.159 0.000 0.750 40 E HN 0.162 nan 8.360 nan 0.000 0.452 44 K N 1.415 121.658 120.400 -0.263 0.000 2.097 44 K HA -0.031 4.290 4.320 0.002 0.000 0.206 44 K C 2.138 178.569 176.600 -0.282 0.000 1.049 44 K CA 1.674 57.656 56.287 -0.508 0.000 0.933 44 K CB -0.203 31.580 32.500 -1.195 0.000 0.717 44 K HN 0.549 nan 8.250 nan 0.000 0.442 45 A N 1.956 124.740 122.820 -0.060 0.000 1.877 45 A HA -0.221 4.100 4.320 0.002 0.000 0.216 45 A C 2.082 179.724 177.584 0.096 0.000 1.186 45 A CA 1.666 53.804 52.037 0.168 0.000 0.620 45 A CB -0.418 18.686 19.000 0.173 0.000 0.822 45 A HN 0.209 nan 8.150 nan 0.000 0.443 46 K N -0.208 120.210 120.400 0.029 0.000 2.044 46 K HA -0.233 4.088 4.320 0.002 0.000 0.210 46 K C 1.985 178.591 176.600 0.009 0.000 1.049 46 K CA 1.933 58.225 56.287 0.009 0.000 0.927 46 K CB -0.224 32.267 32.500 -0.015 0.000 0.713 46 K HN 0.652 nan 8.250 nan 0.000 0.443 47 E N -0.192 120.003 120.200 -0.008 0.000 2.058 47 E HA -0.224 4.127 4.350 0.002 0.000 0.194 47 E C 2.007 178.637 176.600 0.051 0.000 0.997 47 E CA 1.262 57.661 56.400 -0.002 0.000 0.801 47 E CB -0.189 29.488 29.700 -0.038 0.000 0.746 47 E HN 0.442 nan 8.360 nan 0.000 0.450 48 A N 1.021 123.907 122.820 0.110 0.000 1.933 48 A HA -0.170 4.151 4.320 0.002 0.000 0.218 48 A C 2.179 179.852 177.584 0.149 0.000 1.175 48 A CA 1.082 53.226 52.037 0.178 0.000 0.628 48 A CB -0.529 18.660 19.000 0.316 0.000 0.814 48 A HN 0.166 nan 8.150 nan 0.000 0.444 49 I N -0.357 120.288 120.570 0.125 0.000 2.315 49 I HA -0.234 3.937 4.170 0.002 0.000 0.248 49 I C 2.363 178.549 176.117 0.115 0.000 1.117 49 I CA 1.436 62.805 61.300 0.116 0.000 1.404 49 I CB -0.248 37.797 38.000 0.075 0.000 1.071 49 I HN 0.460 nan 8.210 nan 0.000 0.419 50 N N 0.807 119.547 118.700 0.067 0.000 2.104 50 N HA -0.238 4.503 4.740 0.002 0.000 0.190 50 N C 1.787 177.335 175.510 0.064 0.000 1.024 50 N CA 1.473 54.557 53.050 0.058 0.000 0.853 50 N CB 0.033 38.523 38.487 0.005 0.000 1.008 50 N HN 0.177 nan 8.380 nan 0.000 0.424 51 E N 0.203 120.430 120.200 0.045 0.000 2.070 51 E HA -0.203 4.148 4.350 0.002 0.000 0.197 51 E C 1.928 178.546 176.600 0.030 0.000 1.004 51 E CA 1.401 57.804 56.400 0.004 0.000 0.805 51 E CB -0.651 29.108 29.700 0.097 0.000 0.744 51 E HN 0.548 nan 8.360 nan 0.000 0.451 52 A N 1.089 124.036 122.820 0.212 0.000 1.897 52 A HA -0.183 4.138 4.320 0.002 0.000 0.215 52 A C 2.120 179.875 177.584 0.285 0.000 1.181 52 A CA 1.474 53.727 52.037 0.358 0.000 0.620 52 A CB -0.835 18.331 19.000 0.277 0.000 0.821 52 A HN 0.336 nan 8.150 nan 0.000 0.443 53 H N -1.496 117.641 119.070 0.111 0.000 2.387 53 H HA -0.239 4.318 4.556 0.002 0.000 0.299 53 H C 2.081 177.442 175.328 0.056 0.000 1.099 53 H CA 2.250 58.346 56.048 0.081 0.000 1.315 53 H CB -0.108 29.690 29.762 0.061 0.000 1.380 53 H HN 0.731 nan 8.280 nan 0.000 0.513 54 H N -0.188 118.846 119.070 -0.061 0.000 2.387 54 H HA -0.143 4.414 4.556 0.002 0.000 0.299 54 H C 1.886 177.089 175.328 -0.209 0.000 1.090 54 H CA 2.049 57.980 56.048 -0.196 0.000 1.332 54 H CB -0.374 29.198 29.762 -0.317 0.000 1.386 54 H HN 0.201 nan 8.280 nan 0.000 0.516 55 F N 0.434 120.389 119.950 0.009 0.000 2.134 55 F HA -0.158 4.370 4.527 0.002 0.000 0.299 55 F C 2.903 178.640 175.800 -0.105 0.000 1.097 55 F CA 1.606 59.574 58.000 -0.053 0.000 1.264 55 F CB -0.807 38.201 39.000 0.013 0.000 1.001 55 F HN 0.295 nan 8.300 nan 0.000 0.479 56 Q N 0.003 119.843 119.800 0.066 0.000 2.079 56 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 56 Q C 2.012 177.944 176.000 -0.114 0.000 0.974 56 Q CA 2.113 57.898 55.803 -0.031 0.000 0.840 56 Q CB -0.183 28.519 28.738 -0.061 0.000 0.898 56 Q HN 0.356 nan 8.270 nan 0.000 0.430 57 T N 0.757 115.187 114.554 -0.208 0.000 2.720 57 T HA -0.210 4.141 4.350 0.002 0.000 0.268 57 T C 1.532 176.142 174.700 -0.150 0.000 1.037 57 T CA 1.595 63.577 62.100 -0.196 0.000 1.144 57 T CB -0.278 68.460 68.868 -0.217 0.000 0.864 57 T HN 0.361 nan 8.240 nan 0.000 0.444 58 E N 0.869 120.960 120.200 -0.181 0.000 2.077 58 E HA -0.082 4.269 4.350 0.002 0.000 0.193 58 E C 1.961 178.523 176.600 -0.063 0.000 0.989 58 E CA 0.749 57.069 56.400 -0.133 0.000 0.800 58 E CB -0.627 28.986 29.700 -0.146 0.000 0.746 58 E HN 0.244 nan 8.360 nan 0.000 0.452 59 L N 0.380 121.578 121.223 -0.041 0.000 1.989 59 L HA -0.162 4.179 4.340 0.002 0.000 0.211 59 L C 2.215 179.067 176.870 -0.030 0.000 1.071 59 L CA 1.516 56.342 54.840 -0.023 0.000 0.749 59 L CB -0.647 41.406 42.059 -0.010 0.000 0.890 59 L HN 0.286 nan 8.230 nan 0.000 0.431 60 I N -1.185 119.360 120.570 -0.042 0.000 2.252 60 I HA -0.261 3.910 4.170 0.002 0.000 0.245 60 I C 2.482 178.580 176.117 -0.033 0.000 1.102 60 I CA 1.160 62.438 61.300 -0.036 0.000 1.385 60 I CB -1.183 36.791 38.000 -0.043 0.000 1.064 60 I HN 0.382 nan 8.210 nan 0.000 0.414 61 Q N 1.553 121.328 119.800 -0.042 0.000 2.046 61 Q HA -0.153 4.188 4.340 0.002 0.000 0.200 61 Q C 2.424 178.409 176.000 -0.026 0.000 0.975 61 Q CA 2.499 58.281 55.803 -0.034 0.000 0.836 61 Q CB -0.299 28.413 28.738 -0.044 0.000 0.896 61 Q HN 0.591 nan 8.270 nan 0.000 0.428 62 S N -0.404 115.280 115.700 -0.027 0.000 2.399 62 S HA -0.202 4.269 4.470 0.002 0.000 0.231 62 S C 1.898 176.489 174.600 -0.014 0.000 1.022 62 S CA 1.240 59.429 58.200 -0.018 0.000 0.983 62 S CB -0.444 62.746 63.200 -0.016 0.000 0.803 62 S HN 0.548 nan 8.310 nan 0.000 0.480 63 E N 1.748 121.938 120.200 -0.015 0.000 2.072 63 E HA -0.083 4.268 4.350 0.002 0.000 0.191 63 E C 2.193 178.786 176.600 -0.011 0.000 0.985 63 E CA 0.933 57.325 56.400 -0.012 0.000 0.801 63 E CB -0.463 29.229 29.700 -0.013 0.000 0.750 63 E HN 0.661 nan 8.360 nan 0.000 0.452 64 A N 1.214 124.027 122.820 -0.012 0.000 1.972 64 A HA -0.155 4.166 4.320 0.002 0.000 0.219 64 A C 2.081 179.661 177.584 -0.008 0.000 1.169 64 A CA 1.187 53.218 52.037 -0.010 0.000 0.635 64 A CB -0.419 18.575 19.000 -0.011 0.000 0.810 64 A HN 0.170 nan 8.150 nan 0.000 0.446 65 R N -1.675 118.820 120.500 -0.009 0.000 2.235 65 R HA 0.071 4.412 4.340 0.002 0.000 0.213 65 R C 1.410 177.707 176.300 -0.005 0.000 1.059 65 R CA 0.685 56.781 56.100 -0.006 0.000 0.997 65 R CB -0.146 30.149 30.300 -0.007 0.000 0.884 65 R HN 0.740 nan 8.270 nan 0.000 0.462 66 G N 1.018 109.814 108.800 -0.006 0.000 2.179 66 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 66 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 66 G C -0.339 174.558 174.900 -0.005 0.000 0.990 66 G CA -0.384 44.713 45.100 -0.005 0.000 0.646 66 G HN 0.376 nan 8.290 nan 0.000 0.517 67 E N 1.860 122.057 120.200 -0.006 0.000 1.865 67 E HA 0.308 4.659 4.350 0.002 0.000 0.269 67 E C 0.198 176.794 176.600 -0.007 0.000 1.177 67 E CA -0.380 56.017 56.400 -0.005 0.000 0.932 67 E CB 0.584 30.281 29.700 -0.005 0.000 1.066 67 E HN 0.012 nan 8.360 nan 0.000 0.405 68 K N 2.151 122.547 120.400 -0.007 0.000 2.401 68 K HA 0.148 4.469 4.320 0.002 0.000 0.278 68 K C -0.073 176.521 176.600 -0.009 0.000 1.018 68 K CA 0.070 56.353 56.287 -0.008 0.000 0.981 68 K CB 0.942 33.438 32.500 -0.007 0.000 0.933 68 K HN 0.301 nan 8.250 nan 0.000 0.477 69 T N 2.237 116.784 114.554 -0.011 0.000 2.824 69 T HA 0.144 4.495 4.350 0.002 0.000 0.280 69 T C 0.061 174.751 174.700 -0.016 0.000 0.995 69 T CA -0.693 61.398 62.100 -0.015 0.000 1.009 69 T CB 1.386 70.244 68.868 -0.016 0.000 0.955 69 T HN 0.367 nan 8.240 nan 0.000 0.452 70 E N 3.072 123.261 120.200 -0.019 0.000 2.351 70 E HA 0.073 4.424 4.350 0.002 0.000 0.266 70 E C -0.241 176.344 176.600 -0.024 0.000 1.031 70 E CA -0.429 55.959 56.400 -0.021 0.000 0.911 70 E CB 0.341 30.028 29.700 -0.022 0.000 0.986 70 E HN 0.362 nan 8.360 nan 0.000 0.446 71 I N 4.036 124.594 120.570 -0.020 0.000 2.395 71 I HA 0.075 4.246 4.170 0.002 0.000 0.289 71 I C 0.584 176.688 176.117 -0.022 0.000 1.023 71 I CA 0.078 61.367 61.300 -0.019 0.000 1.350 71 I CB 0.590 38.583 38.000 -0.013 0.000 1.409 71 I HN 0.432 nan 8.210 nan 0.000 0.507 72 S N 4.661 120.345 115.700 -0.026 0.000 2.632 72 S HA 0.510 4.981 4.470 0.002 0.000 0.289 72 S C 0.648 175.238 174.600 -0.017 0.000 1.115 72 S CA -0.787 57.396 58.200 -0.028 0.000 0.889 72 S CB 1.976 65.148 63.200 -0.047 0.000 1.116 72 S HN 0.234 nan 8.310 nan 0.000 0.486 73 V N 1.145 121.049 119.914 -0.016 0.000 2.490 73 V HA -0.110 4.011 4.120 0.002 0.000 0.250 73 V C 2.273 178.380 176.094 0.021 0.000 1.061 73 V CA 1.897 64.196 62.300 -0.002 0.000 1.064 73 V CB -0.980 30.832 31.823 -0.018 0.000 0.670 73 V HN 0.804 nan 8.190 nan 0.000 0.461 74 L N -0.474 120.743 121.223 -0.010 0.000 2.027 74 L HA -0.110 4.231 4.340 0.002 0.000 0.206 74 L C 2.184 179.071 176.870 0.027 0.000 1.074 74 L CA 1.773 56.614 54.840 0.002 0.000 0.745 74 L CB -0.588 41.408 42.059 -0.105 0.000 0.898 74 L HN 0.279 nan 8.230 nan 0.000 0.433 75 L N -0.262 120.948 121.223 -0.021 0.000 1.970 75 L HA -0.233 4.108 4.340 0.002 0.000 0.212 75 L C 2.397 179.281 176.870 0.022 0.000 1.071 75 L CA 2.037 56.865 54.840 -0.020 0.000 0.751 75 L CB -0.692 41.346 42.059 -0.034 0.000 0.889 75 L HN 0.295 nan 8.230 nan 0.000 0.432 76 I N -0.923 119.667 120.570 0.033 0.000 2.145 76 I HA -0.414 3.757 4.170 0.002 0.000 0.244 76 I C 2.559 178.724 176.117 0.080 0.000 1.075 76 I CA 1.877 63.205 61.300 0.045 0.000 1.332 76 I CB -0.541 37.484 38.000 0.041 0.000 1.033 76 I HN 0.493 nan 8.210 nan 0.000 0.410 77 H N 0.787 119.868 119.070 0.017 0.000 2.387 77 H HA -0.096 4.461 4.556 0.002 0.000 0.299 77 H C 2.115 177.523 175.328 0.134 0.000 1.090 77 H CA 1.619 57.698 56.048 0.052 0.000 1.332 77 H CB -0.017 29.782 29.762 0.062 0.000 1.386 77 H HN 0.316 nan 8.280 nan 0.000 0.516 78 A N 0.362 123.229 122.820 0.078 0.000 1.898 78 A HA -0.197 4.124 4.320 0.002 0.000 0.216 78 A C 2.285 179.893 177.584 0.041 0.000 1.181 78 A CA 1.651 53.716 52.037 0.046 0.000 0.620 78 A CB -0.544 18.460 19.000 0.006 0.000 0.819 78 A HN 0.631 nan 8.150 nan 0.000 0.442 79 Q N -0.474 119.341 119.800 0.025 0.000 2.124 79 Q HA -0.193 4.149 4.340 0.002 0.000 0.202 79 Q C 1.433 177.440 176.000 0.011 0.000 0.977 79 Q CA 1.414 57.232 55.803 0.026 0.000 0.850 79 Q CB -0.225 28.524 28.738 0.018 0.000 0.901 79 Q HN 0.588 nan 8.270 nan 0.000 0.429 80 D N -0.284 120.095 120.400 -0.035 0.000 2.117 80 D HA -0.158 4.483 4.640 0.002 0.000 0.197 80 D C 1.812 178.038 176.300 -0.123 0.000 0.987 80 D CA 1.056 55.001 54.000 -0.092 0.000 0.829 80 D CB -0.239 40.471 40.800 -0.149 0.000 0.961 80 D HN 0.334 nan 8.370 nan 0.000 0.460 81 H N 0.038 119.016 119.070 -0.153 0.000 2.290 81 H HA -0.094 4.463 4.556 0.002 0.000 0.298 81 H C 1.349 176.661 175.328 -0.027 0.000 1.087 81 H CA 0.441 56.423 56.048 -0.111 0.000 1.291 81 H CB -0.556 29.124 29.762 -0.137 0.000 1.369 81 H HN 0.140 nan 8.280 nan 0.000 0.492 85 A N 1.833 124.688 122.820 0.058 0.000 1.933 85 A HA 0.036 4.357 4.320 0.002 0.000 0.218 85 A C 2.104 179.733 177.584 0.075 0.000 1.175 85 A CA 1.011 53.094 52.037 0.076 0.000 0.628 85 A CB -0.576 18.483 19.000 0.098 0.000 0.814 85 A HN 0.246 nan 8.150 nan 0.000 0.444 86 I N -0.576 120.039 120.570 0.074 0.000 2.226 86 I HA -0.215 3.956 4.170 0.002 0.000 0.245 86 I C 2.581 178.731 176.117 0.056 0.000 1.100 86 I CA 1.710 63.048 61.300 0.064 0.000 1.374 86 I CB -0.716 37.325 38.000 0.070 0.000 1.057 86 I HN 0.248 nan 8.210 nan 0.000 0.413 87 T N 0.637 115.223 114.554 0.053 0.000 2.684 87 T HA -0.143 4.208 4.350 0.002 0.000 0.267 87 T C 2.037 176.776 174.700 0.065 0.000 1.036 87 T CA 1.392 63.522 62.100 0.051 0.000 1.148 87 T CB -0.354 68.540 68.868 0.042 0.000 0.863 87 T HN 0.096 nan 8.240 nan 0.000 0.436 88 V N 1.570 121.524 119.914 0.067 0.000 2.295 88 V HA -0.200 3.921 4.120 0.002 0.000 0.246 88 V C 2.509 178.660 176.094 0.096 0.000 1.049 88 V CA 1.850 64.198 62.300 0.080 0.000 1.024 88 V CB -0.561 31.300 31.823 0.064 0.000 0.648 88 V HN 0.452 nan 8.190 nan 0.000 0.447 89 K N 0.063 120.515 120.400 0.086 0.000 2.032 89 K HA -0.242 4.079 4.320 0.002 0.000 0.209 89 K C 2.140 178.790 176.600 0.084 0.000 1.048 89 K CA 1.998 58.339 56.287 0.089 0.000 0.927 89 K CB -0.206 32.340 32.500 0.077 0.000 0.712 89 K HN 0.561 nan 8.250 nan 0.000 0.441 90 E N 0.371 120.612 120.200 0.068 0.000 2.070 90 E HA -0.224 4.127 4.350 0.002 0.000 0.197 90 E C 2.043 178.686 176.600 0.071 0.000 1.004 90 E CA 1.663 58.096 56.400 0.056 0.000 0.805 90 E CB -0.095 29.630 29.700 0.042 0.000 0.744 90 E HN 0.367 nan 8.360 nan 0.000 0.451 91 L N -0.121 121.162 121.223 0.100 0.000 2.307 91 L HA 0.047 4.388 4.340 0.002 0.000 0.211 91 L C 2.488 179.515 176.870 0.262 0.000 1.099 91 L CA 0.358 55.276 54.840 0.131 0.000 0.816 91 L CB -0.257 41.890 42.059 0.146 0.000 0.952 91 L HN 0.096 nan 8.230 nan 0.000 0.455 92 A N 0.664 123.636 122.820 0.254 0.000 1.902 92 A HA -0.179 4.142 4.320 0.002 0.000 0.217 92 A C 2.566 180.301 177.584 0.251 0.000 1.181 92 A CA 1.725 53.934 52.037 0.287 0.000 0.623 92 A CB -0.585 18.518 19.000 0.172 0.000 0.818 92 A HN 0.368 nan 8.150 nan 0.000 0.443 93 A N -0.380 122.536 122.820 0.160 0.000 1.940 93 A HA -0.174 4.147 4.320 0.002 0.000 0.219 93 A C 1.939 179.587 177.584 0.107 0.000 1.176 93 A CA 1.814 53.921 52.037 0.118 0.000 0.631 93 A CB -0.399 18.646 19.000 0.074 0.000 0.814 93 A HN 0.466 nan 8.150 nan 0.000 0.446 94 E N -0.704 119.540 120.200 0.074 0.000 2.072 94 E HA -0.124 4.227 4.350 0.002 0.000 0.191 94 E C 1.711 178.294 176.600 -0.029 0.000 0.985 94 E CA 0.859 57.247 56.400 -0.019 0.000 0.801 94 E CB -0.523 29.111 29.700 -0.109 0.000 0.750 94 E HN 0.675 nan 8.360 nan 0.000 0.452 95 F N 1.055 121.042 119.950 0.063 0.000 2.126 95 F HA -0.136 4.392 4.527 0.001 0.000 0.299 95 F C 2.395 178.313 175.800 0.196 0.000 1.096 95 F CA 0.904 58.963 58.000 0.099 0.000 1.255 95 F CB -0.452 38.645 39.000 0.163 0.000 0.997 95 F HN -0.032 nan 8.300 nan 0.000 0.479 96 I N -0.339 120.458 120.570 0.378 0.000 2.226 96 I HA -0.306 3.865 4.170 0.002 0.000 0.245 96 I C 2.075 178.323 176.117 0.219 0.000 1.100 96 I CA 1.358 62.842 61.300 0.307 0.000 1.374 96 I CB -0.483 37.637 38.000 0.200 0.000 1.057 96 I HN 0.063 nan 8.210 nan 0.000 0.413 97 D N 0.777 121.256 120.400 0.132 0.000 2.149 97 D HA -0.162 4.479 4.640 0.002 0.000 0.198 97 D C 2.320 178.647 176.300 0.046 0.000 0.990 97 D CA 1.241 55.283 54.000 0.069 0.000 0.839 97 D CB -0.167 40.649 40.800 0.027 0.000 0.948 97 D HN 0.295 nan 8.370 nan 0.000 0.460 98 L N -0.341 120.889 121.223 0.011 0.000 2.046 98 L HA -0.213 4.128 4.340 0.002 0.000 0.208 98 L C 2.364 179.195 176.870 -0.066 0.000 1.077 98 L CA 0.990 55.785 54.840 -0.076 0.000 0.747 98 L CB -0.264 41.683 42.059 -0.187 0.000 0.896 98 L HN 0.069 nan 8.230 nan 0.000 0.432 99 Y N 0.201 120.549 120.300 0.081 0.000 2.181 99 Y HA -0.253 4.298 4.550 0.001 0.000 0.288 99 Y C 2.551 178.482 175.900 0.052 0.000 1.146 99 Y CA 1.350 59.495 58.100 0.075 0.000 1.164 99 Y CB -0.275 38.239 38.460 0.090 0.000 0.982 99 Y HN 0.061 nan 8.280 nan 0.000 0.515 100 K N 0.157 120.673 120.400 0.194 0.000 2.057 100 K HA -0.231 4.090 4.320 0.002 0.000 0.207 100 K C 2.127 178.771 176.600 0.073 0.000 1.049 100 K CA 1.593 57.949 56.287 0.115 0.000 0.931 100 K CB -0.172 32.381 32.500 0.088 0.000 0.714 100 K HN 0.196 nan 8.250 nan 0.000 0.440 101 K N 1.416 121.845 120.400 0.049 0.000 2.032 101 K HA -0.141 4.180 4.320 0.002 0.000 0.209 101 K C 2.070 178.683 176.600 0.022 0.000 1.048 101 K CA 1.191 57.490 56.287 0.021 0.000 0.927 101 K CB -0.080 32.416 32.500 -0.005 0.000 0.712 101 K HN 0.035 nan 8.250 nan 0.000 0.441 102 L N 0.804 122.041 121.223 0.024 0.000 2.046 102 L HA -0.158 4.184 4.340 0.002 0.000 0.208 102 L C 2.439 179.341 176.870 0.052 0.000 1.077 102 L CA 1.292 56.149 54.840 0.030 0.000 0.747 102 L CB -0.454 41.621 42.059 0.027 0.000 0.896 102 L HN 0.292 nan 8.230 nan 0.000 0.432 103 E N 0.076 120.323 120.200 0.078 0.000 2.267 103 E HA -0.211 4.140 4.350 0.002 0.000 0.197 103 E C 2.084 178.712 176.600 0.046 0.000 0.998 103 E CA 1.113 57.554 56.400 0.070 0.000 0.830 103 E CB 0.050 29.799 29.700 0.082 0.000 0.751 103 E HN 0.519 nan 8.360 nan 0.000 0.491 104 A N 0.666 123.509 122.820 0.038 0.000 2.030 104 A HA 0.027 4.348 4.320 0.002 0.000 0.215 104 A C 0.658 178.254 177.584 0.020 0.000 1.164 104 A CA 0.477 52.529 52.037 0.026 0.000 0.697 104 A CB 0.359 19.372 19.000 0.022 0.000 0.827 104 A HN -0.063 nan 8.150 nan 0.000 0.457 105 K N -0.727 119.684 120.400 0.019 0.000 2.507 105 K HA 0.528 4.849 4.320 0.002 0.000 0.252 105 K C -0.028 176.581 176.600 0.015 0.000 0.943 105 K CA 0.084 56.380 56.287 0.013 0.000 0.808 105 K CB 1.886 34.391 32.500 0.007 0.000 1.142 105 K HN 0.659 nan 8.250 nan 0.000 0.426 106 G N 0.000 108.809 108.800 0.014 0.000 5.446 106 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 106 G CA 0.000 45.109 45.100 0.015 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925