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 1lnx_1_D DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVP 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 174.987 174.990 -0.006 0.000 0.000 8 C CA 0.000 58.934 59.018 -0.139 0.000 0.000 8 C CB 0.000 27.726 27.740 -0.023 0.000 0.000 9 F N -0.589 119.363 119.950 0.002 0.000 2.631 9 F HA 0.912 5.439 4.527 0.000 0.000 0.308 9 F C 0.062 175.864 175.800 0.002 0.000 1.097 9 F CA -0.790 57.212 58.000 0.003 0.000 0.952 9 F CB 0.339 39.342 39.000 0.005 0.000 1.307 9 F HN 0.216 nan 8.300 nan 0.000 0.450 10 A N 0.702 123.667 122.820 0.242 0.000 2.425 10 A HA 0.485 4.805 4.320 0.000 0.000 0.249 10 A C 0.781 178.507 177.584 0.237 0.000 1.084 10 A CA 0.246 52.369 52.037 0.144 0.000 0.781 10 A CB -0.019 19.039 19.000 0.097 0.000 1.019 10 A HN 1.144 nan 8.150 nan 0.000 0.490 11 T N 0.597 115.232 114.554 0.136 0.000 3.214 11 T HA 0.265 4.615 4.350 0.000 0.000 0.264 11 T C 0.918 175.667 174.700 0.083 0.000 1.012 11 T CA -0.066 62.127 62.100 0.155 0.000 0.901 11 T CB -0.389 68.532 68.868 0.088 0.000 1.070 11 T HN 0.298 nan 8.240 nan 0.000 0.561 12 L N 1.643 122.900 121.223 0.058 0.000 2.056 12 L HA 0.263 4.603 4.340 0.000 0.000 0.207 12 L C 2.811 179.671 176.870 -0.018 0.000 1.078 12 L CA 1.936 56.782 54.840 0.010 0.000 0.749 12 L CB -1.024 41.039 42.059 0.005 0.000 0.901 12 L HN 0.501 nan 8.230 nan 0.000 0.433 13 G N -1.025 107.787 108.800 0.020 0.000 2.418 13 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 13 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 13 G C 1.727 176.653 174.900 0.043 0.000 1.158 13 G CA 0.809 45.929 45.100 0.034 0.000 0.771 13 G HN 0.478 nan 8.290 nan 0.000 0.545 14 A N 0.267 123.126 122.820 0.064 0.000 1.933 14 A HA -0.020 4.300 4.320 0.000 0.000 0.218 14 A C 2.525 180.128 177.584 0.033 0.000 1.175 14 A CA 2.435 54.515 52.037 0.073 0.000 0.628 14 A CB -0.867 18.202 19.000 0.115 0.000 0.814 14 A HN 0.302 nan 8.150 nan 0.000 0.444 15 T N 0.480 115.032 114.554 -0.003 0.000 2.777 15 T HA -0.062 4.288 4.350 0.000 0.000 0.266 15 T C 1.816 176.460 174.700 -0.094 0.000 1.040 15 T CA 1.390 63.470 62.100 -0.034 0.000 1.141 15 T CB -0.354 68.490 68.868 -0.040 0.000 0.868 15 T HN 0.376 nan 8.240 nan 0.000 0.444 16 L N 0.832 121.925 121.223 -0.217 0.000 2.017 16 L HA -0.155 4.185 4.340 0.000 0.000 0.208 16 L C 2.930 179.659 176.870 -0.235 0.000 1.073 16 L CA 1.454 56.005 54.840 -0.480 0.000 0.745 16 L CB -0.712 40.611 42.059 -1.226 0.000 0.894 16 L HN 0.349 nan 8.230 nan 0.000 0.432 17 Q N -0.113 119.712 119.800 0.043 0.000 2.096 17 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 17 Q C 1.656 177.737 176.000 0.135 0.000 0.982 17 Q CA 1.613 57.581 55.803 0.274 0.000 0.850 17 Q CB -0.219 28.658 28.738 0.232 0.000 0.901 17 Q HN 0.480 nan 8.270 nan 0.000 0.422 18 D N -0.069 120.369 120.400 0.063 0.000 2.310 18 D HA -0.047 4.593 4.640 0.000 0.000 0.212 18 D C 1.272 177.592 176.300 0.033 0.000 0.965 18 D CA 0.708 54.734 54.000 0.043 0.000 0.879 18 D CB 0.051 40.868 40.800 0.027 0.000 0.921 18 D HN 0.068 nan 8.370 nan 0.000 0.510 19 S N 0.027 115.738 115.700 0.019 0.000 2.575 19 S HA 0.074 4.544 4.470 0.000 0.000 0.215 19 S C 0.898 175.527 174.600 0.049 0.000 0.966 19 S CA -0.394 57.815 58.200 0.015 0.000 0.911 19 S CB 0.647 63.832 63.200 -0.025 0.000 0.780 19 S HN 0.142 nan 8.310 nan 0.000 0.514 20 I N 2.365 122.990 120.570 0.092 0.000 2.741 20 I HA 0.053 4.223 4.170 0.000 0.000 0.288 20 I C 1.638 177.796 176.117 0.068 0.000 1.192 20 I CA 1.107 62.473 61.300 0.111 0.000 1.426 20 I CB -0.865 37.214 38.000 0.130 0.000 1.367 20 I HN 0.461 nan 8.210 nan 0.000 0.563 21 G N 5.836 114.672 108.800 0.060 0.000 2.179 21 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 21 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 21 G C 0.421 175.342 174.900 0.035 0.000 0.977 21 G CA -0.083 45.042 45.100 0.042 0.000 0.641 21 G HN 0.571 nan 8.290 nan 0.000 0.533 22 K N 0.021 120.443 120.400 0.036 0.000 2.166 22 K HA 0.539 4.859 4.320 0.000 0.000 0.245 22 K C 0.205 176.822 176.600 0.030 0.000 0.967 22 K CA -0.748 55.557 56.287 0.029 0.000 0.863 22 K CB 1.490 34.005 32.500 0.025 0.000 1.107 22 K HN 0.205 nan 8.250 nan 0.000 0.436 23 Q N 1.785 121.601 119.800 0.027 0.000 2.314 23 Q HA 0.248 4.588 4.340 0.000 0.000 0.258 23 Q C -0.798 175.221 176.000 0.032 0.000 0.954 23 Q CA -0.488 55.333 55.803 0.029 0.000 0.890 23 Q CB 0.967 29.721 28.738 0.027 0.000 1.210 23 Q HN 0.476 nan 8.270 nan 0.000 0.410 24 V N 1.606 121.542 119.914 0.036 0.000 2.962 24 V HA 0.653 4.773 4.120 0.000 0.000 0.313 24 V C -1.247 174.881 176.094 0.055 0.000 1.099 24 V CA -1.258 61.069 62.300 0.045 0.000 0.971 24 V CB 1.697 33.542 31.823 0.037 0.000 1.028 24 V HN 0.715 nan 8.190 nan 0.000 0.430 25 L N 3.591 124.866 121.223 0.086 0.000 2.295 25 L HA 0.862 5.202 4.340 0.000 0.000 0.285 25 L C -0.670 176.250 176.870 0.084 0.000 1.035 25 L CA -0.067 54.833 54.840 0.099 0.000 0.806 25 L CB 1.594 43.753 42.059 0.167 0.000 1.214 25 L HN 0.661 nan 8.230 nan 0.000 0.426 26 V N 5.045 124.944 119.914 -0.024 0.000 2.531 26 V HA 0.521 4.641 4.120 0.000 0.000 0.301 26 V C -0.266 175.645 176.094 -0.304 0.000 1.034 26 V CA -0.819 61.395 62.300 -0.145 0.000 0.865 26 V CB 1.596 33.373 31.823 -0.076 0.000 0.995 26 V HN 0.709 nan 8.190 nan 0.000 0.424 27 K N 4.708 124.702 120.400 -0.677 0.000 2.207 27 K HA 0.812 5.132 4.320 0.000 0.000 0.255 27 K C -1.193 175.191 176.600 -0.360 0.000 0.941 27 K CA -0.618 55.326 56.287 -0.572 0.000 0.825 27 K CB 2.224 34.203 32.500 -0.869 0.000 1.119 27 K HN 0.485 nan 8.250 nan 0.000 0.430 28 L N 1.457 122.585 121.223 -0.157 0.000 2.256 28 L HA 0.562 4.902 4.340 0.000 0.000 0.261 28 L C 0.333 177.201 176.870 -0.003 0.000 1.022 28 L CA -1.527 53.275 54.840 -0.065 0.000 0.828 28 L CB 0.953 43.001 42.059 -0.019 0.000 1.374 28 L HN 0.384 nan 8.230 nan 0.000 0.436 29 R N 0.725 121.237 120.500 0.020 0.000 2.817 29 R HA -0.001 4.339 4.340 0.000 0.000 0.264 29 R C -0.447 175.916 176.300 0.105 0.000 1.009 29 R CA 0.213 56.338 56.100 0.041 0.000 1.133 29 R CB -0.294 30.026 30.300 0.034 0.000 1.013 29 R HN 0.703 nan 8.270 nan 0.000 0.453 30 D N -0.005 120.425 120.400 0.050 0.000 2.870 30 D HA -0.159 4.482 4.640 0.000 0.000 0.228 30 D C -0.567 175.645 176.300 -0.147 0.000 1.147 30 D CA 1.233 55.238 54.000 0.008 0.000 0.757 30 D CB -1.332 39.531 40.800 0.105 0.000 1.091 30 D HN 0.600 nan 8.370 nan 0.000 0.429 31 S N -1.510 114.127 115.700 -0.105 0.000 3.521 31 S HA -0.261 4.209 4.470 0.000 0.000 0.328 31 S C 0.297 174.763 174.600 -0.222 0.000 1.165 31 S CA 0.773 58.883 58.200 -0.150 0.000 0.941 31 S CB -1.118 61.991 63.200 -0.152 0.000 0.951 31 S HN 0.569 nan 8.310 nan 0.000 0.539 32 H N 1.400 120.436 119.070 -0.057 0.000 2.525 32 H HA 0.497 5.053 4.556 0.000 0.000 0.339 32 H C 0.483 175.764 175.328 -0.079 0.000 1.109 32 H CA 0.099 56.111 56.048 -0.060 0.000 1.352 32 H CB 0.892 30.617 29.762 -0.062 0.000 1.461 32 H HN 0.540 nan 8.280 nan 0.000 0.533 33 E N 3.749 123.980 120.200 0.052 0.000 2.241 33 E HA 0.437 4.788 4.350 0.000 0.000 0.263 33 E C -1.295 175.322 176.600 0.028 0.000 0.882 33 E CA -0.491 55.911 56.400 0.004 0.000 0.769 33 E CB 1.124 30.829 29.700 0.009 0.000 1.185 33 E HN 0.490 nan 8.360 nan 0.000 0.415 34 I N 3.276 123.847 120.570 0.002 0.000 2.730 34 I HA 0.533 4.703 4.170 0.000 0.000 0.298 34 I C -0.347 175.781 176.117 0.017 0.000 1.089 34 I CA -0.915 60.394 61.300 0.016 0.000 1.041 34 I CB 2.271 40.272 38.000 0.002 0.000 1.235 34 I HN 0.420 nan 8.210 nan 0.000 0.423 35 R N 2.509 123.027 120.500 0.031 0.000 2.744 35 R HA 0.859 5.199 4.340 0.000 0.000 0.279 35 R C -0.664 175.654 176.300 0.031 0.000 0.977 35 R CA -0.923 55.198 56.100 0.034 0.000 0.906 35 R CB 2.511 32.835 30.300 0.039 0.000 1.197 35 R HN 0.890 nan 8.270 nan 0.000 0.463 36 G N 1.463 110.282 108.800 0.031 0.000 2.451 36 G HA2 0.316 4.276 3.960 0.000 0.000 0.292 36 G HA3 0.316 4.276 3.960 0.000 0.000 0.292 36 G C -1.415 173.503 174.900 0.031 0.000 1.427 36 G CA -0.889 44.229 45.100 0.030 0.000 0.792 36 G HN 0.383 nan 8.290 nan 0.000 0.498 37 I N 0.929 121.518 120.570 0.031 0.000 2.325 37 I HA 0.245 4.415 4.170 0.000 0.000 0.291 37 I C 0.044 176.186 176.117 0.042 0.000 1.019 37 I CA -0.587 60.734 61.300 0.034 0.000 1.302 37 I CB 1.459 39.478 38.000 0.030 0.000 1.401 37 I HN 0.331 nan 8.210 nan 0.000 0.485 38 L N 8.470 129.723 121.223 0.050 0.000 2.418 38 L HA 0.166 4.506 4.340 0.000 0.000 0.274 38 L C 0.991 177.912 176.870 0.084 0.000 1.135 38 L CA 0.741 55.624 54.840 0.072 0.000 0.870 38 L CB -0.013 42.091 42.059 0.075 0.000 1.154 38 L HN 0.524 nan 8.230 nan 0.000 0.462 39 R N 2.108 122.659 120.500 0.085 0.000 2.316 39 R HA 0.355 4.695 4.340 0.000 0.000 0.201 39 R C -0.018 176.326 176.300 0.073 0.000 0.888 39 R CA 0.199 56.340 56.100 0.068 0.000 1.041 39 R CB 0.294 30.619 30.300 0.042 0.000 1.115 39 R HN 0.663 nan 8.270 nan 0.000 0.559 40 S N -0.407 115.356 115.700 0.105 0.000 2.578 40 S HA 0.607 5.077 4.470 0.000 0.000 0.272 40 S C -1.872 172.821 174.600 0.155 0.000 1.145 40 S CA -0.782 57.449 58.200 0.051 0.000 0.835 40 S CB 0.920 64.110 63.200 -0.017 0.000 1.104 40 S HN 0.130 nan 8.310 nan 0.000 0.458 41 F N 0.921 120.874 119.950 0.005 0.000 2.741 41 F HA 0.832 5.359 4.527 0.000 0.000 0.311 41 F C -1.211 174.589 175.800 -0.001 0.000 1.149 41 F CA -0.914 57.090 58.000 0.006 0.000 0.930 41 F CB 0.492 39.496 39.000 0.006 0.000 1.312 41 F HN 0.576 nan 8.300 nan 0.000 0.450 42 D N -0.491 119.998 120.400 0.148 0.000 2.687 42 D HA 0.210 4.850 4.640 0.000 0.000 0.264 42 D C 0.549 176.936 176.300 0.145 0.000 1.091 42 D CA -0.273 53.745 54.000 0.030 0.000 1.123 42 D CB 0.586 41.398 40.800 0.021 0.000 1.407 42 D HN 0.765 nan 8.370 nan 0.000 0.591 43 Q N -1.049 118.718 119.800 -0.055 0.000 2.364 43 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 43 Q C 0.402 176.222 176.000 -0.299 0.000 0.977 43 Q CA 1.138 56.842 55.803 -0.165 0.000 0.885 43 Q CB -0.418 28.154 28.738 -0.277 0.000 0.941 43 Q HN 0.487 nan 8.270 nan 0.000 0.464 44 H N 0.307 119.426 119.070 0.082 0.000 2.526 44 H HA 0.185 4.741 4.556 0.000 0.000 0.274 44 H C 0.580 175.948 175.328 0.066 0.000 0.999 44 H CA 0.517 56.600 56.048 0.059 0.000 1.157 44 H CB 0.734 30.520 29.762 0.041 0.000 1.407 44 H HN 0.106 nan 8.280 nan 0.000 0.568 45 V N 0.456 120.450 119.914 0.133 0.000 4.591 45 V HA -0.279 3.841 4.120 0.000 0.000 0.261 45 V C 0.253 176.422 176.094 0.125 0.000 0.425 45 V CA 0.548 62.919 62.300 0.118 0.000 0.826 45 V CB -2.271 29.591 31.823 0.065 0.000 0.812 45 V HN 0.522 nan 8.190 nan 0.000 1.340 46 N N 1.224 120.015 118.700 0.151 0.000 2.518 46 N HA 0.657 5.397 4.740 0.000 0.000 0.266 46 N C -0.240 175.347 175.510 0.129 0.000 1.196 46 N CA 0.111 53.230 53.050 0.114 0.000 0.947 46 N CB 1.444 39.995 38.487 0.107 0.000 1.098 46 N HN 0.568 nan 8.380 nan 0.000 0.450 47 L N 1.198 122.477 121.223 0.093 0.000 2.354 47 L HA 0.553 4.893 4.340 0.000 0.000 0.264 47 L C -0.701 176.211 176.870 0.071 0.000 1.008 47 L CA -1.114 53.790 54.840 0.106 0.000 0.819 47 L CB 1.911 44.019 42.059 0.081 0.000 1.339 47 L HN 0.221 nan 8.230 nan 0.000 0.420 48 L N 3.043 124.313 121.223 0.078 0.000 2.325 48 L HA 0.644 4.984 4.340 0.000 0.000 0.281 48 L C -1.230 175.671 176.870 0.052 0.000 1.004 48 L CA 0.015 54.884 54.840 0.050 0.000 0.823 48 L CB 1.246 43.327 42.059 0.038 0.000 1.236 48 L HN 0.433 nan 8.230 nan 0.000 0.415 49 L N 4.147 125.392 121.223 0.037 0.000 2.342 49 L HA 0.642 4.982 4.340 0.000 0.000 0.271 49 L C -0.250 176.637 176.870 0.028 0.000 1.008 49 L CA -0.708 54.153 54.840 0.035 0.000 0.818 49 L CB 2.096 44.173 42.059 0.029 0.000 1.296 49 L HN 0.583 nan 8.230 nan 0.000 0.427 50 E N 0.600 120.817 120.200 0.028 0.000 2.263 50 E HA 0.214 4.564 4.350 0.000 0.000 0.264 50 E C -1.038 175.576 176.600 0.023 0.000 0.923 50 E CA -0.728 55.686 56.400 0.023 0.000 0.802 50 E CB 1.510 31.223 29.700 0.022 0.000 1.228 50 E HN 0.543 nan 8.360 nan 0.000 0.417 51 D N 0.067 120.480 120.400 0.021 0.000 2.751 51 D HA -0.199 4.441 4.640 0.000 0.000 0.233 51 D C -0.497 175.818 176.300 0.025 0.000 1.149 51 D CA 1.045 55.058 54.000 0.021 0.000 0.682 51 D CB -1.249 39.563 40.800 0.020 0.000 1.068 51 D HN 0.476 nan 8.370 nan 0.000 0.429 52 A N 0.660 123.496 122.820 0.026 0.000 2.351 52 A HA 0.497 4.817 4.320 0.000 0.000 0.257 52 A C 0.726 178.333 177.584 0.038 0.000 1.087 52 A CA 0.005 52.059 52.037 0.029 0.000 0.798 52 A CB 0.761 19.776 19.000 0.024 0.000 1.033 52 A HN 0.262 nan 8.150 nan 0.000 0.488 53 E N 0.823 121.051 120.200 0.045 0.000 2.390 53 E HA 0.538 4.888 4.350 0.000 0.000 0.277 53 E C -1.543 175.104 176.600 0.079 0.000 0.939 53 E CA -0.843 55.597 56.400 0.068 0.000 0.769 53 E CB 1.450 31.186 29.700 0.061 0.000 1.251 53 E HN 0.635 nan 8.360 nan 0.000 0.450 54 E N 1.365 121.639 120.200 0.123 0.000 2.202 54 E HA 0.462 4.812 4.350 0.000 0.000 0.272 54 E C -0.545 176.160 176.600 0.175 0.000 0.951 54 E CA -0.778 55.695 56.400 0.122 0.000 0.813 54 E CB 2.058 31.817 29.700 0.099 0.000 1.151 54 E HN 0.358 nan 8.360 nan 0.000 0.398 55 I N 4.029 124.675 120.570 0.127 0.000 2.328 55 I HA 0.339 4.509 4.170 0.000 0.000 0.287 55 I C -0.574 175.616 176.117 0.121 0.000 1.012 55 I CA -0.388 60.988 61.300 0.127 0.000 1.195 55 I CB 0.545 38.591 38.000 0.077 0.000 1.350 55 I HN 0.328 nan 8.210 nan 0.000 0.464 56 I N 5.658 126.341 120.570 0.189 0.000 2.439 56 I HA 0.252 4.422 4.170 0.000 0.000 0.285 56 I C -0.457 175.746 176.117 0.144 0.000 1.021 56 I CA -0.539 60.840 61.300 0.131 0.000 1.091 56 I CB 1.561 39.605 38.000 0.073 0.000 1.242 56 I HN 0.522 nan 8.210 nan 0.000 0.439 57 D N 5.458 125.899 120.400 0.070 0.000 2.686 57 D HA -0.200 4.440 4.640 0.000 0.000 0.235 57 D C 1.198 177.535 176.300 0.061 0.000 1.160 57 D CA 1.646 55.680 54.000 0.056 0.000 0.645 57 D CB -0.768 40.066 40.800 0.057 0.000 1.039 57 D HN 1.173 nan 8.370 nan 0.000 0.423 58 G N -0.783 108.050 108.800 0.056 0.000 2.184 58 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 58 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 58 G C 0.249 175.169 174.900 0.033 0.000 0.975 58 G CA 0.436 45.559 45.100 0.039 0.000 0.642 58 G HN 0.485 nan 8.290 nan 0.000 0.536 59 N N -0.331 118.405 118.700 0.060 0.000 2.430 59 N HA 0.583 5.323 4.740 0.000 0.000 0.298 59 N C -0.255 175.243 175.510 -0.020 0.000 1.130 59 N CA -0.351 52.685 53.050 -0.023 0.000 0.894 59 N CB 2.184 40.621 38.487 -0.082 0.000 1.209 59 N HN 0.073 nan 8.380 nan 0.000 0.503 60 V N 2.294 122.124 119.914 -0.140 0.000 2.394 60 V HA 0.306 4.426 4.120 0.000 0.000 0.282 60 V C -0.992 174.979 176.094 -0.206 0.000 1.031 60 V CA -0.520 61.741 62.300 -0.064 0.000 0.881 60 V CB 0.058 31.856 31.823 -0.042 0.000 0.982 60 V HN 0.476 nan 8.190 nan 0.000 0.451 61 Y N 3.458 123.766 120.300 0.013 0.000 2.334 61 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 61 Y C 0.598 176.505 175.900 0.011 0.000 0.960 61 Y CA -0.941 57.166 58.100 0.012 0.000 1.164 61 Y CB 1.265 39.733 38.460 0.014 0.000 1.155 61 Y HN 0.485 nan 8.280 nan 0.000 0.478 62 K N 3.658 124.115 120.400 0.095 0.000 2.322 62 K HA 0.278 4.598 4.320 0.000 0.000 0.283 62 K C 0.436 177.081 176.600 0.075 0.000 1.042 62 K CA -0.469 55.858 56.287 0.067 0.000 0.958 62 K CB 1.142 33.660 32.500 0.030 0.000 0.984 62 K HN 0.617 nan 8.250 nan 0.000 0.473 63 R N 1.475 122.011 120.500 0.059 0.000 2.342 63 R HA 0.172 4.512 4.340 0.000 0.000 0.204 63 R C 1.144 177.461 176.300 0.030 0.000 0.882 63 R CA 0.655 56.782 56.100 0.046 0.000 1.041 63 R CB 0.382 30.705 30.300 0.039 0.000 1.188 63 R HN 1.025 nan 8.270 nan 0.000 0.598 64 G N 0.641 109.457 108.800 0.027 0.000 2.669 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.250 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.250 64 G C -0.407 174.504 174.900 0.018 0.000 1.247 64 G CA 0.000 45.113 45.100 0.021 0.000 0.958 64 G HN 0.180 nan 8.290 nan 0.000 0.559 65 T N 1.963 116.526 114.554 0.015 0.000 2.832 65 T HA 0.560 4.910 4.350 0.000 0.000 0.296 65 T C 0.230 174.936 174.700 0.010 0.000 0.968 65 T CA 0.926 63.034 62.100 0.013 0.000 1.107 65 T CB 0.891 69.765 68.868 0.010 0.000 0.916 65 T HN 0.655 nan 8.240 nan 0.000 0.517 66 M N 3.860 123.467 119.600 0.011 0.000 2.271 66 M HA 0.474 4.954 4.480 0.000 0.000 0.285 66 M C -1.731 174.574 176.300 0.008 0.000 1.059 66 M CA -0.758 54.545 55.300 0.006 0.000 0.940 66 M CB 1.555 34.158 32.600 0.004 0.000 1.636 66 M HN 0.296 nan 8.290 nan 0.000 0.460 67 V N 5.368 125.284 119.914 0.002 0.000 2.383 67 V HA 0.474 4.594 4.120 0.000 0.000 0.275 67 V C -0.540 175.553 176.094 -0.001 0.000 1.036 67 V CA -0.521 61.783 62.300 0.007 0.000 0.889 67 V CB 1.592 33.417 31.823 0.004 0.000 0.985 67 V HN 0.659 nan 8.190 nan 0.000 0.459 68 V N 6.230 126.148 119.914 0.007 0.000 2.495 68 V HA 0.470 4.590 4.120 0.000 0.000 0.298 68 V C 0.261 176.359 176.094 0.007 0.000 1.031 68 V CA -0.927 61.371 62.300 -0.004 0.000 0.871 68 V CB 1.859 33.679 31.823 -0.005 0.000 0.988 68 V HN 0.769 nan 8.190 nan 0.000 0.432 69 R N 2.886 123.383 120.500 -0.006 0.000 2.267 69 R HA 0.253 4.593 4.340 0.000 0.000 0.319 69 R C 1.487 177.797 176.300 0.016 0.000 1.067 69 R CA 0.283 56.387 56.100 0.006 0.000 0.936 69 R CB 0.988 31.282 30.300 -0.009 0.000 1.006 69 R HN 0.986 nan 8.270 nan 0.000 0.452 70 G N 2.416 111.244 108.800 0.047 0.000 2.462 70 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 70 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 70 G C 1.138 176.064 174.900 0.043 0.000 1.121 70 G CA 0.631 45.765 45.100 0.057 0.000 0.758 70 G HN 0.773 nan 8.290 nan 0.000 0.559 71 E N 0.622 120.842 120.200 0.033 0.000 2.160 71 E HA -0.154 4.196 4.350 0.000 0.000 0.195 71 E C 1.627 178.234 176.600 0.011 0.000 0.991 71 E CA 1.280 57.693 56.400 0.020 0.000 0.810 71 E CB -0.204 29.497 29.700 0.002 0.000 0.742 71 E HN 0.612 nan 8.360 nan 0.000 0.466 72 N N -0.491 118.209 118.700 0.001 0.000 2.230 72 N HA 0.105 4.845 4.740 0.000 0.000 0.202 72 N C -1.127 174.374 175.510 -0.015 0.000 1.119 72 N CA -0.420 52.626 53.050 -0.007 0.000 0.851 72 N CB 1.443 39.919 38.487 -0.018 0.000 0.990 72 N HN -0.101 nan 8.380 nan 0.000 0.497 73 V N 1.563 121.469 119.914 -0.012 0.000 2.530 73 V HA 0.107 4.227 4.120 0.000 0.000 0.282 73 V C 1.207 177.286 176.094 -0.025 0.000 1.048 73 V CA -0.037 62.243 62.300 -0.033 0.000 0.997 73 V CB 1.508 33.321 31.823 -0.017 0.000 0.987 73 V HN 0.271 nan 8.190 nan 0.000 0.477 74 L N 4.622 125.801 121.223 -0.074 0.000 2.121 74 L HA 0.283 4.623 4.340 0.000 0.000 0.200 74 L C 0.360 177.285 176.870 0.092 0.000 1.077 74 L CA 1.052 55.884 54.840 -0.014 0.000 0.766 74 L CB 0.076 42.099 42.059 -0.061 0.000 0.931 74 L HN 0.735 nan 8.230 nan 0.000 0.452 75 F N -1.682 118.273 119.950 0.008 0.000 2.686 75 F HA 0.689 5.216 4.527 0.000 0.000 0.311 75 F C -1.253 174.544 175.800 -0.005 0.000 1.128 75 F CA -1.762 56.237 58.000 -0.002 0.000 0.946 75 F CB 0.905 39.903 39.000 -0.002 0.000 1.336 75 F HN -0.273 nan 8.300 nan 0.000 0.457 76 I N 1.983 122.763 120.570 0.350 0.000 2.498 76 I HA 0.582 4.752 4.170 0.000 0.000 0.290 76 I C -0.837 175.433 176.117 0.254 0.000 1.032 76 I CA -0.746 60.685 61.300 0.218 0.000 1.073 76 I CB 2.169 40.205 38.000 0.059 0.000 1.251 76 I HN 0.761 nan 8.210 nan 0.000 0.426 77 S N 7.556 123.399 115.700 0.238 0.000 2.733 77 S HA 0.552 5.022 4.470 0.000 0.000 0.294 77 S C -2.796 171.848 174.600 0.073 0.000 1.149 77 S CA -1.447 56.826 58.200 0.122 0.000 1.034 77 S CB 1.488 64.746 63.200 0.096 0.000 1.015 77 S HN 0.244 nan 8.310 nan 0.000 0.486 78 P HA 0.078 nan 4.420 nan 0.000 0.267 78 P C -0.256 177.059 177.300 0.026 0.000 1.205 78 P CA -0.143 62.972 63.100 0.024 0.000 0.765 78 P CB 0.450 32.155 31.700 0.008 0.000 0.828 79 V N 6.605 126.538 119.914 0.031 0.000 2.529 79 V HA 0.053 4.173 4.120 0.000 0.000 0.292 79 V C -1.241 174.863 176.094 0.017 0.000 1.028 79 V CA -0.664 61.653 62.300 0.029 0.000 1.074 79 V CB -0.571 31.271 31.823 0.032 0.000 0.958 79 V HN 0.618 nan 8.190 nan 0.000 0.481 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P CA 0.000 63.104 63.100 0.006 0.000 0.800 80 P CB 0.000 31.701 31.700 0.001 0.000 0.726