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_C 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 0.000 174.968 174.990 -0.037 0.000 0.000 8 C CA 0.000 58.929 59.018 -0.149 0.000 0.000 8 C CB 0.000 27.727 27.740 -0.022 0.000 0.000 9 F N -0.864 119.087 119.950 0.002 0.000 2.668 9 F HA 0.895 5.422 4.527 0.000 0.000 0.309 9 F C -0.011 175.790 175.800 0.002 0.000 1.117 9 F CA -0.768 57.234 58.000 0.003 0.000 0.951 9 F CB 0.268 39.270 39.000 0.004 0.000 1.323 9 F HN 0.229 nan 8.300 nan 0.000 0.451 10 A N 0.698 123.667 122.820 0.248 0.000 2.425 10 A HA 0.488 4.808 4.320 0.000 0.000 0.249 10 A C 0.809 178.548 177.584 0.260 0.000 1.084 10 A CA 0.268 52.396 52.037 0.152 0.000 0.781 10 A CB -0.005 19.056 19.000 0.102 0.000 1.019 10 A HN 1.180 nan 8.150 nan 0.000 0.490 11 T N 0.610 115.251 114.554 0.145 0.000 3.176 11 T HA 0.231 4.581 4.350 0.000 0.000 0.263 11 T C 1.034 175.786 174.700 0.086 0.000 1.021 11 T CA -0.036 62.164 62.100 0.165 0.000 0.905 11 T CB -0.383 68.545 68.868 0.099 0.000 1.057 11 T HN 0.296 nan 8.240 nan 0.000 0.558 12 L N 1.956 123.214 121.223 0.059 0.000 2.017 12 L HA 0.190 4.530 4.340 0.000 0.000 0.208 12 L C 2.862 179.723 176.870 -0.015 0.000 1.073 12 L CA 2.132 56.978 54.840 0.010 0.000 0.745 12 L CB -1.183 40.879 42.059 0.006 0.000 0.894 12 L HN 0.490 nan 8.230 nan 0.000 0.432 13 G N -1.025 107.789 108.800 0.023 0.000 2.446 13 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 13 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 13 G C 1.729 176.656 174.900 0.045 0.000 1.168 13 G CA 0.959 46.081 45.100 0.037 0.000 0.771 13 G HN 0.506 nan 8.290 nan 0.000 0.551 14 A N 0.149 123.009 122.820 0.067 0.000 1.940 14 A HA -0.066 4.254 4.320 0.000 0.000 0.219 14 A C 2.528 180.134 177.584 0.036 0.000 1.176 14 A CA 2.564 54.645 52.037 0.073 0.000 0.631 14 A CB -1.007 18.061 19.000 0.113 0.000 0.814 14 A HN 0.321 nan 8.150 nan 0.000 0.446 15 T N 0.411 114.967 114.554 0.003 0.000 2.708 15 T HA -0.091 4.259 4.350 0.000 0.000 0.266 15 T C 1.805 176.451 174.700 -0.090 0.000 1.037 15 T CA 1.504 63.585 62.100 -0.032 0.000 1.146 15 T CB -0.377 68.468 68.868 -0.038 0.000 0.865 15 T HN 0.388 nan 8.240 nan 0.000 0.435 16 L N 0.672 121.767 121.223 -0.212 0.000 2.083 16 L HA -0.133 4.207 4.340 0.000 0.000 0.209 16 L C 2.899 179.639 176.870 -0.216 0.000 1.083 16 L CA 1.336 55.909 54.840 -0.445 0.000 0.752 16 L CB -0.606 40.771 42.059 -1.136 0.000 0.899 16 L HN 0.329 nan 8.230 nan 0.000 0.433 17 Q N -0.120 119.697 119.800 0.029 0.000 2.096 17 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 17 Q C 1.645 177.723 176.000 0.129 0.000 0.982 17 Q CA 1.611 57.567 55.803 0.255 0.000 0.850 17 Q CB -0.107 28.765 28.738 0.223 0.000 0.901 17 Q HN 0.446 nan 8.270 nan 0.000 0.422 18 D N -0.382 120.054 120.400 0.061 0.000 2.310 18 D HA -0.050 4.590 4.640 0.000 0.000 0.212 18 D C 1.263 177.583 176.300 0.033 0.000 0.965 18 D CA 0.694 54.719 54.000 0.042 0.000 0.879 18 D CB 0.061 40.877 40.800 0.026 0.000 0.921 18 D HN 0.045 nan 8.370 nan 0.000 0.510 19 S N -0.077 115.636 115.700 0.022 0.000 2.548 19 S HA 0.084 4.554 4.470 0.000 0.000 0.215 19 S C 0.902 175.532 174.600 0.051 0.000 0.976 19 S CA -0.380 57.830 58.200 0.016 0.000 0.908 19 S CB 0.665 63.850 63.200 -0.026 0.000 0.781 19 S HN 0.159 nan 8.310 nan 0.000 0.519 20 I N 2.363 122.990 120.570 0.095 0.000 2.826 20 I HA 0.029 4.199 4.170 0.000 0.000 0.295 20 I C 1.645 177.803 176.117 0.068 0.000 1.213 20 I CA 1.216 62.583 61.300 0.112 0.000 1.436 20 I CB -0.784 37.296 38.000 0.133 0.000 1.348 20 I HN 0.468 nan 8.210 nan 0.000 0.570 21 G N 5.919 114.755 108.800 0.060 0.000 2.176 21 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 21 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 21 G C 0.397 175.319 174.900 0.035 0.000 0.979 21 G CA -0.125 45.001 45.100 0.042 0.000 0.641 21 G HN 0.571 nan 8.290 nan 0.000 0.530 22 K N 0.165 120.587 120.400 0.036 0.000 2.166 22 K HA 0.544 4.864 4.320 0.000 0.000 0.245 22 K C 0.207 176.824 176.600 0.029 0.000 0.967 22 K CA -0.729 55.575 56.287 0.028 0.000 0.863 22 K CB 1.518 34.032 32.500 0.024 0.000 1.107 22 K HN 0.222 nan 8.250 nan 0.000 0.436 23 Q N 1.856 121.672 119.800 0.026 0.000 2.314 23 Q HA 0.238 4.578 4.340 0.000 0.000 0.258 23 Q C -0.763 175.256 176.000 0.031 0.000 0.954 23 Q CA -0.527 55.293 55.803 0.028 0.000 0.890 23 Q CB 0.928 29.681 28.738 0.025 0.000 1.210 23 Q HN 0.483 nan 8.270 nan 0.000 0.410 24 V N 1.783 121.719 119.914 0.037 0.000 2.914 24 V HA 0.637 4.757 4.120 0.000 0.000 0.314 24 V C -1.178 174.952 176.094 0.059 0.000 1.084 24 V CA -1.263 61.065 62.300 0.047 0.000 0.963 24 V CB 1.685 33.533 31.823 0.041 0.000 1.025 24 V HN 0.721 nan 8.190 nan 0.000 0.432 25 L N 3.769 125.049 121.223 0.094 0.000 2.282 25 L HA 0.832 5.172 4.340 0.000 0.000 0.288 25 L C -0.571 176.365 176.870 0.111 0.000 1.033 25 L CA -0.039 54.871 54.840 0.117 0.000 0.807 25 L CB 1.403 43.577 42.059 0.192 0.000 1.209 25 L HN 0.668 nan 8.230 nan 0.000 0.423 26 V N 5.175 125.084 119.914 -0.009 0.000 2.588 26 V HA 0.551 4.671 4.120 0.000 0.000 0.304 26 V C -0.312 175.609 176.094 -0.287 0.000 1.042 26 V CA -0.847 61.372 62.300 -0.135 0.000 0.877 26 V CB 1.822 33.605 31.823 -0.066 0.000 0.996 26 V HN 0.696 nan 8.190 nan 0.000 0.425 27 K N 4.573 124.604 120.400 -0.615 0.000 2.324 27 K HA 0.793 5.113 4.320 0.000 0.000 0.253 27 K C -1.348 175.058 176.600 -0.323 0.000 0.932 27 K CA -0.641 55.343 56.287 -0.505 0.000 0.799 27 K CB 2.376 34.425 32.500 -0.752 0.000 1.154 27 K HN 0.486 nan 8.250 nan 0.000 0.425 28 L N 1.719 122.864 121.223 -0.130 0.000 2.286 28 L HA 0.567 4.907 4.340 0.000 0.000 0.265 28 L C 0.448 177.325 176.870 0.012 0.000 1.012 28 L CA -1.500 53.313 54.840 -0.046 0.000 0.818 28 L CB 1.001 43.060 42.059 -0.000 0.000 1.337 28 L HN 0.393 nan 8.230 nan 0.000 0.438 29 R N 0.628 121.145 120.500 0.027 0.000 2.873 29 R HA -0.023 4.317 4.340 0.000 0.000 0.267 29 R C -0.369 176.001 176.300 0.115 0.000 1.009 29 R CA 0.223 56.350 56.100 0.046 0.000 1.152 29 R CB -0.280 30.043 30.300 0.038 0.000 1.047 29 R HN 0.716 nan 8.270 nan 0.000 0.470 30 D N -0.339 120.101 120.400 0.066 0.000 2.870 30 D HA -0.157 4.483 4.640 0.000 0.000 0.228 30 D C -0.658 175.571 176.300 -0.119 0.000 1.147 30 D CA 1.269 55.291 54.000 0.037 0.000 0.757 30 D CB -1.380 39.507 40.800 0.145 0.000 1.091 30 D HN 0.588 nan 8.370 nan 0.000 0.429 31 S N -1.176 114.468 115.700 -0.094 0.000 3.641 31 S HA -0.254 4.216 4.470 0.000 0.000 0.346 31 S C 0.182 174.631 174.600 -0.252 0.000 1.074 31 S CA 0.654 58.765 58.200 -0.149 0.000 1.026 31 S CB -1.136 61.978 63.200 -0.144 0.000 0.908 31 S HN 0.548 nan 8.310 nan 0.000 0.479 32 H N 1.161 120.209 119.070 -0.036 0.000 2.467 32 H HA 0.572 5.128 4.556 0.000 0.000 0.331 32 H C 0.382 175.674 175.328 -0.061 0.000 1.120 32 H CA -0.199 55.829 56.048 -0.033 0.000 1.270 32 H CB 1.171 30.914 29.762 -0.031 0.000 1.466 32 H HN 0.519 nan 8.280 nan 0.000 0.504 33 E N 3.292 123.533 120.200 0.067 0.000 2.241 33 E HA 0.432 4.782 4.350 0.000 0.000 0.263 33 E C -1.315 175.306 176.600 0.034 0.000 0.882 33 E CA -0.469 55.938 56.400 0.011 0.000 0.769 33 E CB 1.320 31.022 29.700 0.003 0.000 1.185 33 E HN 0.480 nan 8.360 nan 0.000 0.415 34 I N 3.233 123.809 120.570 0.009 0.000 2.730 34 I HA 0.528 4.698 4.170 0.000 0.000 0.298 34 I C -0.380 175.748 176.117 0.019 0.000 1.089 34 I CA -0.839 60.474 61.300 0.021 0.000 1.041 34 I CB 2.208 40.216 38.000 0.014 0.000 1.235 34 I HN 0.390 nan 8.210 nan 0.000 0.423 35 R N 2.643 123.159 120.500 0.027 0.000 2.686 35 R HA 0.863 5.203 4.340 0.000 0.000 0.286 35 R C -0.695 175.622 176.300 0.028 0.000 0.969 35 R CA -0.940 55.178 56.100 0.029 0.000 0.898 35 R CB 2.477 32.794 30.300 0.029 0.000 1.183 35 R HN 0.884 nan 8.270 nan 0.000 0.456 36 G N 1.554 110.372 108.800 0.030 0.000 2.356 36 G HA2 0.283 4.243 3.960 0.000 0.000 0.294 36 G HA3 0.283 4.243 3.960 0.000 0.000 0.294 36 G C -1.300 173.619 174.900 0.032 0.000 1.423 36 G CA -0.933 44.184 45.100 0.030 0.000 0.806 36 G HN 0.396 nan 8.290 nan 0.000 0.527 37 I N 0.900 121.489 120.570 0.032 0.000 2.396 37 I HA 0.215 4.385 4.170 0.000 0.000 0.289 37 I C 0.162 176.306 176.117 0.045 0.000 1.056 37 I CA -0.473 60.849 61.300 0.035 0.000 1.365 37 I CB 1.328 39.347 38.000 0.031 0.000 1.407 37 I HN 0.335 nan 8.210 nan 0.000 0.509 38 L N 8.475 129.730 121.223 0.052 0.000 2.369 38 L HA 0.188 4.528 4.340 0.000 0.000 0.279 38 L C 1.030 177.954 176.870 0.090 0.000 1.108 38 L CA 0.620 55.505 54.840 0.076 0.000 0.852 38 L CB 0.012 42.118 42.059 0.078 0.000 1.169 38 L HN 0.505 nan 8.230 nan 0.000 0.452 39 R N 2.118 122.672 120.500 0.089 0.000 2.250 39 R HA 0.354 4.694 4.340 0.000 0.000 0.194 39 R C 0.101 176.450 176.300 0.081 0.000 0.927 39 R CA 0.260 56.404 56.100 0.073 0.000 1.052 39 R CB 0.229 30.555 30.300 0.044 0.000 1.055 39 R HN 0.668 nan 8.270 nan 0.000 0.537 40 S N -0.592 115.177 115.700 0.115 0.000 2.587 40 S HA 0.636 5.106 4.470 0.000 0.000 0.269 40 S C -1.887 172.812 174.600 0.165 0.000 1.154 40 S CA -0.781 57.452 58.200 0.054 0.000 0.824 40 S CB 0.985 64.171 63.200 -0.023 0.000 1.118 40 S HN 0.130 nan 8.310 nan 0.000 0.462 41 F N 0.641 120.597 119.950 0.009 0.000 2.770 41 F HA 0.748 5.275 4.527 0.000 0.000 0.313 41 F C -1.294 174.511 175.800 0.008 0.000 1.154 41 F CA -0.918 57.089 58.000 0.012 0.000 0.923 41 F CB 0.313 39.320 39.000 0.013 0.000 1.301 41 F HN 0.594 nan 8.300 nan 0.000 0.449 42 D N -0.181 120.312 120.400 0.155 0.000 2.689 42 D HA 0.237 4.877 4.640 0.000 0.000 0.255 42 D C 0.645 177.047 176.300 0.170 0.000 1.113 42 D CA -0.224 53.806 54.000 0.050 0.000 1.115 42 D CB 0.532 41.358 40.800 0.043 0.000 1.334 42 D HN 0.755 nan 8.370 nan 0.000 0.621 43 Q N -1.181 118.609 119.800 -0.017 0.000 2.291 43 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 43 Q C 0.707 176.568 176.000 -0.231 0.000 0.976 43 Q CA 1.132 56.860 55.803 -0.125 0.000 0.875 43 Q CB -0.455 28.128 28.738 -0.259 0.000 0.927 43 Q HN 0.492 nan 8.270 nan 0.000 0.450 44 H N 0.338 119.459 119.070 0.085 0.000 2.539 44 H HA 0.159 4.715 4.556 0.000 0.000 0.267 44 H C 0.652 176.022 175.328 0.069 0.000 0.982 44 H CA 0.634 56.720 56.048 0.063 0.000 1.146 44 H CB 0.670 30.458 29.762 0.043 0.000 1.382 44 H HN 0.107 nan 8.280 nan 0.000 0.577 45 V N 0.336 120.345 119.914 0.159 0.000 4.294 45 V HA -0.273 3.847 4.120 0.000 0.000 0.246 45 V C 0.243 176.418 176.094 0.134 0.000 0.416 45 V CA 0.521 62.900 62.300 0.131 0.000 0.887 45 V CB -2.275 29.592 31.823 0.074 0.000 0.922 45 V HN 0.499 nan 8.190 nan 0.000 1.323 46 N N 1.241 120.038 118.700 0.161 0.000 2.518 46 N HA 0.644 5.384 4.740 0.000 0.000 0.266 46 N C -0.232 175.360 175.510 0.136 0.000 1.196 46 N CA 0.137 53.258 53.050 0.118 0.000 0.947 46 N CB 1.382 39.935 38.487 0.109 0.000 1.098 46 N HN 0.578 nan 8.380 nan 0.000 0.450 47 L N 1.180 122.463 121.223 0.100 0.000 2.354 47 L HA 0.558 4.898 4.340 0.000 0.000 0.264 47 L C -0.655 176.261 176.870 0.078 0.000 1.008 47 L CA -1.127 53.782 54.840 0.114 0.000 0.819 47 L CB 1.786 43.898 42.059 0.089 0.000 1.339 47 L HN 0.211 nan 8.230 nan 0.000 0.420 48 L N 2.949 124.224 121.223 0.086 0.000 2.319 48 L HA 0.620 4.960 4.340 0.000 0.000 0.281 48 L C -1.142 175.762 176.870 0.057 0.000 1.005 48 L CA 0.004 54.877 54.840 0.055 0.000 0.828 48 L CB 1.146 43.231 42.059 0.042 0.000 1.227 48 L HN 0.424 nan 8.230 nan 0.000 0.415 49 L N 4.058 125.306 121.223 0.042 0.000 2.330 49 L HA 0.659 4.999 4.340 0.000 0.000 0.271 49 L C -0.196 176.692 176.870 0.031 0.000 1.013 49 L CA -0.728 54.135 54.840 0.039 0.000 0.816 49 L CB 2.051 44.130 42.059 0.033 0.000 1.287 49 L HN 0.568 nan 8.230 nan 0.000 0.435 50 E N 0.239 120.457 120.200 0.030 0.000 2.336 50 E HA 0.220 4.570 4.350 0.000 0.000 0.267 50 E C -1.167 175.448 176.600 0.025 0.000 0.906 50 E CA -0.802 55.613 56.400 0.025 0.000 0.781 50 E CB 1.646 31.360 29.700 0.024 0.000 1.261 50 E HN 0.529 nan 8.360 nan 0.000 0.436 51 D N 0.055 120.468 120.400 0.023 0.000 2.737 51 D HA -0.198 4.442 4.640 0.000 0.000 0.233 51 D C -0.544 175.771 176.300 0.026 0.000 1.155 51 D CA 1.132 55.146 54.000 0.023 0.000 0.667 51 D CB -1.284 39.529 40.800 0.021 0.000 1.060 51 D HN 0.488 nan 8.370 nan 0.000 0.427 52 A N 0.719 123.555 122.820 0.028 0.000 2.304 52 A HA 0.555 4.875 4.320 0.000 0.000 0.271 52 A C 0.692 178.298 177.584 0.037 0.000 1.091 52 A CA -0.132 51.923 52.037 0.030 0.000 0.812 52 A CB 0.856 19.873 19.000 0.028 0.000 1.056 52 A HN 0.269 nan 8.150 nan 0.000 0.489 53 E N 0.870 121.094 120.200 0.040 0.000 2.366 53 E HA 0.490 4.840 4.350 0.000 0.000 0.278 53 E C -1.507 175.129 176.600 0.061 0.000 0.923 53 E CA -0.780 55.652 56.400 0.053 0.000 0.761 53 E CB 1.341 31.061 29.700 0.034 0.000 1.231 53 E HN 0.617 nan 8.360 nan 0.000 0.443 54 E N 1.643 121.904 120.200 0.101 0.000 2.231 54 E HA 0.405 4.755 4.350 0.000 0.000 0.277 54 E C -0.759 175.880 176.600 0.066 0.000 0.999 54 E CA -0.917 55.554 56.400 0.118 0.000 0.827 54 E CB 1.542 31.367 29.700 0.208 0.000 1.101 54 E HN 0.327 nan 8.360 nan 0.000 0.393 55 I N 3.542 124.137 120.570 0.043 0.000 2.359 55 I HA 0.282 4.452 4.170 0.000 0.000 0.284 55 I C -0.593 175.530 176.117 0.011 0.000 1.018 55 I CA 0.007 61.300 61.300 -0.010 0.000 1.173 55 I CB 0.703 38.698 38.000 -0.007 0.000 1.326 55 I HN 0.356 nan 8.210 nan 0.000 0.462 56 I N 5.424 125.990 120.570 -0.006 0.000 2.468 56 I HA 0.295 4.465 4.170 0.000 0.000 0.284 56 I C -0.577 175.541 176.117 0.002 0.000 1.038 56 I CA -0.640 60.682 61.300 0.036 0.000 1.083 56 I CB 1.443 39.542 38.000 0.166 0.000 1.223 56 I HN 0.499 nan 8.210 nan 0.000 0.443 57 D N 5.365 125.760 120.400 -0.008 0.000 2.701 57 D HA -0.212 4.428 4.640 0.000 0.000 0.235 57 D C 1.200 177.483 176.300 -0.028 0.000 1.155 57 D CA 1.613 55.606 54.000 -0.011 0.000 0.649 57 D CB -0.848 39.954 40.800 0.004 0.000 1.050 57 D HN 1.165 nan 8.370 nan 0.000 0.425 58 G N -0.803 107.971 108.800 -0.043 0.000 2.284 58 G HA2 -0.336 3.624 3.960 0.000 0.000 0.247 58 G HA3 -0.336 3.624 3.960 0.000 0.000 0.247 58 G C 0.309 175.145 174.900 -0.108 0.000 1.012 58 G CA 0.245 45.310 45.100 -0.058 0.000 0.618 58 G HN 0.471 nan 8.290 nan 0.000 0.521 59 N N 0.220 118.825 118.700 -0.158 0.000 2.525 59 N HA 0.455 5.195 4.740 0.000 0.000 0.271 59 N C -0.349 174.891 175.510 -0.450 0.000 1.194 59 N CA 0.329 53.176 53.050 -0.339 0.000 0.964 59 N CB 1.966 40.172 38.487 -0.469 0.000 1.126 59 N HN 0.161 nan 8.380 nan 0.000 0.452 60 V N 2.855 122.463 119.914 -0.510 0.000 2.443 60 V HA 0.299 4.419 4.120 0.000 0.000 0.293 60 V C -1.164 174.675 176.094 -0.425 0.000 1.021 60 V CA -0.669 61.417 62.300 -0.356 0.000 0.848 60 V CB 0.522 32.249 31.823 -0.159 0.000 0.998 60 V HN 0.509 nan 8.190 nan 0.000 0.424 61 Y N 3.295 123.603 120.300 0.014 0.000 2.356 61 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 61 Y C 0.654 176.561 175.900 0.012 0.000 0.958 61 Y CA -0.874 57.233 58.100 0.013 0.000 1.196 61 Y CB 1.367 39.836 38.460 0.015 0.000 1.137 61 Y HN 0.465 nan 8.280 nan 0.000 0.485 62 K N 3.374 123.857 120.400 0.139 0.000 2.412 62 K HA 0.192 4.512 4.320 0.000 0.000 0.281 62 K C 0.464 177.115 176.600 0.085 0.000 1.027 62 K CA -0.314 56.025 56.287 0.086 0.000 0.989 62 K CB 0.926 33.460 32.500 0.056 0.000 0.935 62 K HN 0.633 nan 8.250 nan 0.000 0.475 63 R N 1.552 122.090 120.500 0.063 0.000 2.369 63 R HA 0.159 4.499 4.340 0.000 0.000 0.210 63 R C 1.149 177.467 176.300 0.030 0.000 0.881 63 R CA 0.629 56.757 56.100 0.045 0.000 1.031 63 R CB 0.308 30.633 30.300 0.042 0.000 1.184 63 R HN 1.033 nan 8.270 nan 0.000 0.581 64 G N 0.723 109.541 108.800 0.030 0.000 2.596 64 G HA2 -0.298 3.662 3.960 0.000 0.000 0.258 64 G HA3 -0.298 3.662 3.960 0.000 0.000 0.258 64 G C -0.320 174.592 174.900 0.020 0.000 1.207 64 G CA 0.129 45.243 45.100 0.023 0.000 0.954 64 G HN 0.206 nan 8.290 nan 0.000 0.551 65 T N 1.936 116.499 114.554 0.016 0.000 2.832 65 T HA 0.555 4.905 4.350 0.000 0.000 0.296 65 T C 0.256 174.964 174.700 0.012 0.000 0.968 65 T CA 0.991 63.099 62.100 0.015 0.000 1.107 65 T CB 0.956 69.831 68.868 0.011 0.000 0.916 65 T HN 0.680 nan 8.240 nan 0.000 0.517 66 M N 3.667 123.275 119.600 0.014 0.000 2.324 66 M HA 0.482 4.962 4.480 0.000 0.000 0.288 66 M C -1.859 174.448 176.300 0.011 0.000 1.097 66 M CA -0.750 54.556 55.300 0.009 0.000 0.928 66 M CB 1.607 34.213 32.600 0.010 0.000 1.648 66 M HN 0.308 nan 8.290 nan 0.000 0.460 67 V N 5.261 125.178 119.914 0.005 0.000 2.394 67 V HA 0.517 4.637 4.120 0.000 0.000 0.282 67 V C -0.596 175.499 176.094 0.002 0.000 1.031 67 V CA -0.568 61.738 62.300 0.009 0.000 0.881 67 V CB 1.656 33.483 31.823 0.005 0.000 0.982 67 V HN 0.664 nan 8.190 nan 0.000 0.451 68 V N 5.956 125.876 119.914 0.010 0.000 2.448 68 V HA 0.472 4.592 4.120 0.000 0.000 0.295 68 V C 0.276 176.375 176.094 0.009 0.000 1.025 68 V CA -0.930 61.370 62.300 -0.001 0.000 0.859 68 V CB 1.781 33.604 31.823 0.000 0.000 0.988 68 V HN 0.772 nan 8.190 nan 0.000 0.431 69 R N 2.711 123.209 120.500 -0.005 0.000 2.347 69 R HA 0.250 4.590 4.340 0.000 0.000 0.304 69 R C 1.490 177.799 176.300 0.015 0.000 1.072 69 R CA 0.359 56.462 56.100 0.005 0.000 0.980 69 R CB 0.992 31.285 30.300 -0.012 0.000 0.986 69 R HN 0.985 nan 8.270 nan 0.000 0.448 70 G N 2.342 111.167 108.800 0.043 0.000 2.432 70 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 70 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 70 G C 1.143 176.067 174.900 0.040 0.000 1.135 70 G CA 0.649 45.782 45.100 0.056 0.000 0.767 70 G HN 0.803 nan 8.290 nan 0.000 0.550 71 E N 0.880 121.096 120.200 0.028 0.000 2.130 71 E HA -0.206 4.144 4.350 0.000 0.000 0.196 71 E C 1.757 178.364 176.600 0.011 0.000 0.998 71 E CA 1.507 57.918 56.400 0.018 0.000 0.806 71 E CB -0.270 29.431 29.700 0.001 0.000 0.738 71 E HN 0.627 nan 8.360 nan 0.000 0.459 72 N N -0.416 118.284 118.700 0.001 0.000 2.280 72 N HA 0.084 4.824 4.740 0.000 0.000 0.192 72 N C -0.855 174.646 175.510 -0.015 0.000 1.109 72 N CA -0.317 52.730 53.050 -0.005 0.000 0.855 72 N CB 1.139 39.617 38.487 -0.015 0.000 0.974 72 N HN -0.087 nan 8.380 nan 0.000 0.482 73 V N 1.792 121.698 119.914 -0.013 0.000 2.572 73 V HA 0.029 4.149 4.120 0.000 0.000 0.291 73 V C 1.296 177.373 176.094 -0.029 0.000 1.039 73 V CA 0.156 62.435 62.300 -0.035 0.000 1.055 73 V CB 1.138 32.951 31.823 -0.016 0.000 0.969 73 V HN 0.287 nan 8.190 nan 0.000 0.482 74 L N 4.905 126.077 121.223 -0.085 0.000 2.121 74 L HA 0.265 4.605 4.340 0.000 0.000 0.200 74 L C 0.448 177.360 176.870 0.070 0.000 1.077 74 L CA 1.091 55.911 54.840 -0.033 0.000 0.766 74 L CB 0.009 42.010 42.059 -0.096 0.000 0.931 74 L HN 0.738 nan 8.230 nan 0.000 0.452 75 F N -1.916 118.039 119.950 0.009 0.000 2.711 75 F HA 0.702 5.229 4.527 0.000 0.000 0.313 75 F C -1.353 174.443 175.800 -0.006 0.000 1.141 75 F CA -1.634 56.365 58.000 -0.002 0.000 0.941 75 F CB 1.047 40.045 39.000 -0.003 0.000 1.349 75 F HN -0.359 nan 8.300 nan 0.000 0.464 76 I N 2.029 122.836 120.570 0.395 0.000 2.499 76 I HA 0.510 4.680 4.170 0.000 0.000 0.288 76 I C -0.860 175.403 176.117 0.244 0.000 1.048 76 I CA -0.597 60.847 61.300 0.241 0.000 1.062 76 I CB 1.191 39.230 38.000 0.064 0.000 1.238 76 I HN 0.769 nan 8.210 nan 0.000 0.426 77 S N 7.776 123.618 115.700 0.237 0.000 2.733 77 S HA 0.641 5.111 4.470 0.000 0.000 0.294 77 S C -2.810 171.831 174.600 0.069 0.000 1.149 77 S CA -1.168 57.097 58.200 0.107 0.000 1.034 77 S CB 1.629 64.861 63.200 0.054 0.000 1.015 77 S HN 0.229 nan 8.310 nan 0.000 0.486 78 P HA 0.057 nan 4.420 nan 0.000 0.263 78 P C -0.647 176.666 177.300 0.021 0.000 1.195 78 P CA -0.192 62.920 63.100 0.021 0.000 0.762 78 P CB 0.410 32.113 31.700 0.005 0.000 0.799 79 V N 7.007 126.937 119.914 0.027 0.000 2.529 79 V HA 0.042 4.162 4.120 0.000 0.000 0.292 79 V C -1.247 174.855 176.094 0.012 0.000 1.028 79 V CA -0.727 61.587 62.300 0.023 0.000 1.074 79 V CB -0.494 31.345 31.823 0.026 0.000 0.958 79 V HN 0.639 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 63.100 63.100 0.000 0.000 0.800 80 P CB 0.000 31.697 31.700 -0.005 0.000 0.726