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 2q30_1_E DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.508 176.600 -0.153 0.000 0.988 6 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 6 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 7 S N 3.121 118.682 115.700 -0.231 0.000 2.607 7 S HA 0.694 5.164 4.470 -0.000 0.000 0.303 7 S C -0.860 173.488 174.600 -0.420 0.000 1.086 7 S CA -0.772 57.305 58.200 -0.205 0.000 0.995 7 S CB 1.220 64.372 63.200 -0.080 0.000 1.084 7 S HN 0.568 nan 8.310 nan 0.000 0.507 8 H N 1.471 120.529 119.070 -0.021 0.000 2.823 8 H HA 0.363 4.919 4.556 -0.000 0.000 0.332 8 H C -1.061 174.253 175.328 -0.023 0.000 0.980 8 H CA -0.791 55.244 56.048 -0.022 0.000 1.286 8 H CB 1.136 30.882 29.762 -0.027 0.000 1.541 8 H HN 0.565 nan 8.280 nan 0.000 0.521 9 N N 3.959 122.695 118.700 0.061 0.000 2.508 9 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 9 N C 1.321 176.851 175.510 0.032 0.000 1.145 9 N CA -0.129 52.941 53.050 0.034 0.000 0.973 9 N CB 0.861 39.355 38.487 0.013 0.000 1.305 9 N HN 0.560 nan 8.380 nan 0.000 0.506 10 L N 0.791 122.031 121.223 0.029 0.000 2.376 10 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 10 L C 1.273 178.136 176.870 -0.011 0.000 1.133 10 L CA 0.812 55.654 54.840 0.003 0.000 0.816 10 L CB -0.005 42.050 42.059 -0.007 0.000 0.933 10 L HN 0.399 nan 8.230 nan 0.000 0.449 11 L N -0.949 120.276 121.223 0.003 0.000 2.700 11 L HA 0.096 4.436 4.340 -0.000 0.000 0.234 11 L C 1.970 178.845 176.870 0.008 0.000 1.156 11 L CA -0.017 54.827 54.840 0.006 0.000 0.946 11 L CB 0.088 42.161 42.059 0.022 0.000 1.216 11 L HN 0.201 nan 8.230 nan 0.000 0.493 12 E N 1.593 121.795 120.200 0.003 0.000 2.033 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 12 E C 0.902 177.504 176.600 0.004 0.000 0.979 12 E CA 0.877 57.281 56.400 0.006 0.000 0.802 12 E CB 0.252 29.955 29.700 0.005 0.000 0.763 12 E HN 0.344 nan 8.360 nan 0.000 0.449 13 A N 1.282 124.096 122.820 -0.009 0.000 3.159 13 A HA 0.371 4.691 4.320 -0.000 0.000 0.330 13 A C -0.755 176.798 177.584 -0.051 0.000 1.032 13 A CA -0.541 51.488 52.037 -0.014 0.000 0.841 13 A CB 0.649 19.643 19.000 -0.010 0.000 1.093 13 A HN 0.052 nan 8.150 nan 0.000 0.478 14 V N 1.550 121.421 119.914 -0.071 0.000 2.585 14 V HA 0.170 4.290 4.120 -0.000 0.000 0.296 14 V C 0.837 176.770 176.094 -0.268 0.000 1.035 14 V CA 0.342 62.520 62.300 -0.203 0.000 1.084 14 V CB 0.755 32.437 31.823 -0.235 0.000 0.953 14 V HN 0.773 nan 8.190 nan 0.000 0.483 15 R N 4.000 124.291 120.500 -0.349 0.000 2.387 15 R HA 0.571 4.911 4.340 -0.000 0.000 0.314 15 R C -1.387 174.679 176.300 -0.389 0.000 0.958 15 R CA -0.437 55.516 56.100 -0.244 0.000 0.846 15 R CB 0.867 31.087 30.300 -0.133 0.000 1.147 15 R HN 0.526 nan 8.270 nan 0.000 0.447 16 F N 1.389 121.343 119.950 0.006 0.000 2.523 16 F HA 0.386 4.913 4.527 -0.000 0.000 0.329 16 F C 0.100 175.903 175.800 0.005 0.000 1.061 16 F CA -0.588 57.421 58.000 0.015 0.000 0.967 16 F CB 1.728 40.747 39.000 0.032 0.000 1.218 16 F HN 0.422 nan 8.300 nan 0.000 0.480 17 D N 0.376 120.909 120.400 0.223 0.000 2.863 17 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 17 D C -0.207 176.161 176.300 0.113 0.000 1.211 17 D CA -0.463 53.604 54.000 0.111 0.000 0.888 17 D CB 1.619 42.438 40.800 0.030 0.000 1.483 17 D HN 0.401 nan 8.370 nan 0.000 0.533 18 D N 2.005 122.451 120.400 0.077 0.000 2.224 18 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 18 D C 1.506 177.835 176.300 0.048 0.000 0.965 18 D CA 1.128 55.163 54.000 0.059 0.000 0.852 18 D CB 0.299 41.120 40.800 0.035 0.000 0.947 18 D HN 0.534 nan 8.370 nan 0.000 0.494 19 Q N -0.300 119.516 119.800 0.027 0.000 2.137 19 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 19 Q C 0.271 176.271 176.000 -0.000 0.000 0.960 19 Q CA 0.805 56.614 55.803 0.008 0.000 0.847 19 Q CB 0.283 29.014 28.738 -0.011 0.000 0.915 19 Q HN 0.280 nan 8.270 nan 0.000 0.448 20 R N -0.841 119.649 120.500 -0.017 0.000 2.712 20 R HA 0.289 4.628 4.340 -0.000 0.000 0.272 20 R C -1.014 175.244 176.300 -0.070 0.000 1.032 20 R CA -0.976 55.080 56.100 -0.073 0.000 0.874 20 R CB 0.143 30.300 30.300 -0.239 0.000 1.256 20 R HN -0.044 nan 8.270 nan 0.000 0.468 21 F N 0.293 120.286 119.950 0.070 0.000 2.589 21 F HA 0.435 4.962 4.527 -0.000 0.000 0.352 21 F C -0.031 175.728 175.800 -0.068 0.000 1.168 21 F CA -0.741 57.238 58.000 -0.035 0.000 1.353 21 F CB 0.164 39.063 39.000 -0.168 0.000 1.116 21 F HN 0.146 nan 8.300 nan 0.000 0.608 25 L N 3.677 124.795 121.223 -0.175 0.000 2.410 25 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 25 L C 0.192 176.964 176.870 -0.162 0.000 1.144 25 L CA 0.597 55.344 54.840 -0.155 0.000 0.863 25 L CB 1.091 43.087 42.059 -0.105 0.000 1.140 25 L HN 0.644 nan 8.230 nan 0.000 0.463 26 V N 3.990 123.781 119.914 -0.204 0.000 2.672 26 V HA 0.144 4.263 4.120 -0.000 0.000 0.242 26 V C 0.024 175.972 176.094 -0.245 0.000 1.059 26 V CA 0.691 62.784 62.300 -0.345 0.000 1.081 26 V CB -0.438 31.129 31.823 -0.425 0.000 0.752 26 V HN 0.956 nan 8.190 nan 0.000 0.472 27 H N -0.615 118.324 119.070 -0.217 0.000 3.123 27 H HA 0.526 5.082 4.556 -0.000 0.000 0.346 27 H C -1.172 174.141 175.328 -0.025 0.000 1.138 27 H CA -0.515 55.482 56.048 -0.084 0.000 1.273 27 H CB 1.619 31.343 29.762 -0.064 0.000 1.926 27 H HN 0.203 nan 8.280 nan 0.000 0.524 28 E N 3.618 123.562 120.200 -0.427 0.000 2.241 28 E HA 0.540 4.889 4.350 -0.000 0.000 0.263 28 E C -1.341 175.069 176.600 -0.316 0.000 0.882 28 E CA -0.525 55.739 56.400 -0.227 0.000 0.769 28 E CB 1.316 30.944 29.700 -0.120 0.000 1.185 28 E HN 0.684 nan 8.360 nan 0.000 0.415 29 S N 1.316 116.970 115.700 -0.077 0.000 2.794 29 S HA 0.213 4.683 4.470 -0.000 0.000 0.299 29 S C 0.898 175.512 174.600 0.023 0.000 1.179 29 S CA -0.067 58.123 58.200 -0.017 0.000 0.838 29 S CB 1.177 64.449 63.200 0.120 0.000 1.206 29 S HN 0.399 nan 8.310 nan 0.000 0.523 30 E N 0.799 121.000 120.200 0.001 0.000 2.268 30 E HA -0.113 4.236 4.350 -0.000 0.000 0.195 30 E C 0.983 177.566 176.600 -0.028 0.000 0.995 30 E CA 1.412 57.805 56.400 -0.011 0.000 0.836 30 E CB -1.186 28.502 29.700 -0.021 0.000 0.763 30 E HN 0.644 nan 8.360 nan 0.000 0.491 31 N N 0.315 118.972 118.700 -0.072 0.000 2.305 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.179 31 N C 0.251 175.682 175.510 -0.131 0.000 1.019 31 N CA 1.169 54.090 53.050 -0.215 0.000 0.869 31 N CB 0.134 38.340 38.487 -0.469 0.000 1.000 31 N HN 0.567 nan 8.380 nan 0.000 0.431 32 F N -0.950 119.038 119.950 0.062 0.000 2.741 32 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 32 F C -0.882 174.962 175.800 0.072 0.000 1.149 32 F CA -2.070 55.964 58.000 0.056 0.000 0.930 32 F CB 0.881 39.910 39.000 0.048 0.000 1.312 32 F HN -0.378 nan 8.300 nan 0.000 0.450 33 K N 1.810 122.367 120.400 0.263 0.000 2.323 33 K HA 0.797 5.117 4.320 -0.000 0.000 0.259 33 K C -1.753 174.839 176.600 -0.013 0.000 0.947 33 K CA -0.562 55.785 56.287 0.101 0.000 0.819 33 K CB 1.509 34.040 32.500 0.052 0.000 1.109 33 K HN 0.760 nan 8.250 nan 0.000 0.429 34 I N 5.491 126.018 120.570 -0.072 0.000 2.410 34 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 34 I C -0.664 175.371 176.117 -0.137 0.000 1.009 34 I CA -1.141 60.061 61.300 -0.164 0.000 1.111 34 I CB 1.726 39.561 38.000 -0.276 0.000 1.262 34 I HN 0.322 nan 8.210 nan 0.000 0.443 35 V N 2.388 122.227 119.914 -0.124 0.000 2.789 35 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 35 V C -0.055 175.897 176.094 -0.238 0.000 1.073 35 V CA -0.577 61.593 62.300 -0.215 0.000 0.921 35 V CB 1.625 33.293 31.823 -0.259 0.000 1.009 35 V HN 0.749 nan 8.190 nan 0.000 0.426 36 S N 2.945 118.447 115.700 -0.331 0.000 2.565 36 S HA 0.874 5.344 4.470 -0.000 0.000 0.290 36 S C -1.050 173.273 174.600 -0.462 0.000 1.150 36 S CA -0.517 57.544 58.200 -0.231 0.000 1.058 36 S CB 1.272 64.375 63.200 -0.161 0.000 1.032 36 S HN 0.658 nan 8.310 nan 0.000 0.510 37 F N 0.359 120.255 119.950 -0.090 0.000 2.529 37 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 37 F C 0.218 175.775 175.800 -0.405 0.000 1.118 37 F CA -0.500 57.335 58.000 -0.276 0.000 0.915 37 F CB 2.687 41.474 39.000 -0.354 0.000 1.161 37 F HN 0.553 nan 8.300 nan 0.000 0.445 38 T N 3.971 118.318 114.554 -0.344 0.000 2.809 38 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 38 T C -1.052 173.500 174.700 -0.246 0.000 0.992 38 T CA -0.514 61.432 62.100 -0.258 0.000 0.957 38 T CB 0.419 69.079 68.868 -0.347 0.000 0.942 38 T HN 0.173 nan 8.240 nan 0.000 0.439 39 F N 2.170 122.292 119.950 0.285 0.000 2.495 39 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 39 F C 0.730 176.774 175.800 0.407 0.000 1.103 39 F CA -1.338 56.859 58.000 0.327 0.000 0.949 39 F CB 1.358 40.475 39.000 0.196 0.000 1.142 39 F HN 0.075 nan 8.300 nan 0.000 0.457 40 K N 1.518 122.211 120.400 0.487 0.000 2.154 40 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 40 K C -0.050 176.657 176.600 0.178 0.000 1.008 40 K CA -0.471 55.939 56.287 0.205 0.000 0.937 40 K CB 1.244 33.807 32.500 0.105 0.000 1.002 40 K HN 0.782 nan 8.250 nan 0.000 0.469 41 A N 0.697 123.555 122.820 0.064 0.000 2.584 41 A HA 0.300 4.620 4.320 -0.000 0.000 0.239 41 A C 1.291 178.903 177.584 0.047 0.000 1.043 41 A CA 1.284 53.345 52.037 0.040 0.000 0.756 41 A CB -0.782 18.216 19.000 -0.003 0.000 0.963 41 A HN 0.916 nan 8.150 nan 0.000 0.511 42 G N 1.311 110.130 108.800 0.031 0.000 2.241 42 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.244 42 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.244 42 G C 0.339 175.278 174.900 0.066 0.000 0.998 42 G CA 0.513 45.631 45.100 0.030 0.000 0.621 42 G HN 0.968 nan 8.290 nan 0.000 0.519 43 Q N 0.492 120.379 119.800 0.146 0.000 2.417 43 Q HA 0.579 4.919 4.340 -0.000 0.000 0.241 43 Q C -0.055 176.042 176.000 0.162 0.000 1.008 43 Q CA 0.280 56.242 55.803 0.264 0.000 0.901 43 Q CB 1.027 30.056 28.738 0.485 0.000 1.259 43 Q HN 0.500 nan 8.270 nan 0.000 0.489 44 E N 1.238 121.583 120.200 0.241 0.000 2.331 44 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 44 E C -1.886 174.801 176.600 0.144 0.000 0.895 44 E CA -0.816 55.611 56.400 0.046 0.000 0.753 44 E CB 1.420 31.136 29.700 0.027 0.000 1.216 44 E HN 0.351 nan 8.360 nan 0.000 0.434 45 L N 5.693 126.852 121.223 -0.106 0.000 2.261 45 L HA 0.456 4.795 4.340 -0.000 0.000 0.289 45 L C -2.577 174.238 176.870 -0.090 0.000 1.059 45 L CA -1.679 52.958 54.840 -0.338 0.000 0.816 45 L CB 0.686 42.403 42.059 -0.570 0.000 1.191 45 L HN 0.372 nan 8.230 nan 0.000 0.431 46 P HA 0.006 nan 4.420 nan 0.000 0.267 46 P C -0.700 176.658 177.300 0.095 0.000 1.200 46 P CA -0.243 62.884 63.100 0.045 0.000 0.772 46 P CB 0.441 32.177 31.700 0.060 0.000 0.855 47 V N 5.187 125.130 119.914 0.048 0.000 2.493 47 V HA 0.087 4.207 4.120 -0.000 0.000 0.292 47 V C 0.771 176.871 176.094 0.011 0.000 1.016 47 V CA 0.989 63.288 62.300 -0.002 0.000 1.097 47 V CB -1.142 30.661 31.823 -0.033 0.000 0.947 47 V HN 0.776 nan 8.190 nan 0.000 0.479 48 H N 2.552 121.444 119.070 -0.296 0.000 2.933 48 H HA 0.820 5.375 4.556 -0.000 0.000 0.310 48 H C -0.807 174.245 175.328 -0.459 0.000 1.351 48 H CA -0.440 55.431 56.048 -0.294 0.000 1.137 48 H CB 1.891 31.528 29.762 -0.209 0.000 1.853 48 H HN 0.625 nan 8.280 nan 0.000 0.539 49 S N -0.142 115.386 115.700 -0.286 0.000 2.611 49 S HA 0.466 4.936 4.470 -0.000 0.000 0.268 49 S C -1.849 172.726 174.600 -0.041 0.000 1.156 49 S CA -0.927 57.179 58.200 -0.156 0.000 0.817 49 S CB 2.206 65.354 63.200 -0.088 0.000 1.122 49 S HN 0.846 nan 8.310 nan 0.000 0.466 50 H N 0.490 119.606 119.070 0.077 0.000 2.529 50 H HA 0.549 5.104 4.556 -0.000 0.000 0.348 50 H C -0.810 174.551 175.328 0.055 0.000 1.079 50 H CA -0.693 55.403 56.048 0.080 0.000 1.198 50 H CB 1.066 30.889 29.762 0.102 0.000 1.521 50 H HN 0.556 nan 8.280 nan 0.000 0.514 51 N N 3.363 122.146 118.700 0.139 0.000 3.178 51 N HA 0.154 4.893 4.740 -0.000 0.000 0.300 51 N C -0.555 175.010 175.510 0.090 0.000 1.242 51 N CA -0.015 53.088 53.050 0.088 0.000 1.192 51 N CB -0.424 38.094 38.487 0.051 0.000 1.463 51 N HN 0.549 nan 8.380 nan 0.000 0.539 52 I N -3.475 117.154 120.570 0.099 0.000 2.994 52 I HA 0.555 4.725 4.170 -0.000 0.000 0.306 52 I C -0.358 175.789 176.117 0.050 0.000 1.195 52 I CA -1.027 60.315 61.300 0.069 0.000 1.001 52 I CB 2.180 40.221 38.000 0.069 0.000 1.244 52 I HN -0.211 nan 8.210 nan 0.000 0.437 53 E N 2.015 122.235 120.200 0.032 0.000 2.374 53 E HA 0.625 4.974 4.350 -0.000 0.000 0.260 53 E C 0.286 176.895 176.600 0.016 0.000 1.101 53 E CA 0.483 56.895 56.400 0.021 0.000 0.907 53 E CB 1.152 30.860 29.700 0.014 0.000 1.014 53 E HN 1.079 nan 8.360 nan 0.000 0.427 54 G N 1.096 109.901 108.800 0.009 0.000 2.462 54 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 54 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 54 G C -1.039 173.857 174.900 -0.007 0.000 1.295 54 G CA -0.779 44.323 45.100 0.004 0.000 0.941 54 G HN 0.416 nan 8.290 nan 0.000 0.554 55 E N -1.396 118.796 120.200 -0.014 0.000 2.392 55 E HA 0.731 5.080 4.350 -0.000 0.000 0.269 55 E C -0.483 176.085 176.600 -0.053 0.000 0.924 55 E CA -0.899 55.477 56.400 -0.041 0.000 0.784 55 E CB 2.310 31.988 29.700 -0.037 0.000 1.292 55 E HN 0.989 nan 8.360 nan 0.000 0.447 56 L N -0.496 120.661 121.223 -0.110 0.000 2.350 56 L HA 0.699 5.039 4.340 -0.000 0.000 0.260 56 L C -1.060 175.726 176.870 -0.139 0.000 1.015 56 L CA -0.865 53.903 54.840 -0.120 0.000 0.821 56 L CB 1.638 43.586 42.059 -0.185 0.000 1.370 56 L HN 0.523 nan 8.230 nan 0.000 0.416 57 N N 0.763 119.401 118.700 -0.103 0.000 2.238 57 N HA 0.761 5.501 4.740 -0.000 0.000 0.302 57 N C -1.509 173.948 175.510 -0.087 0.000 1.072 57 N CA -0.716 52.265 53.050 -0.115 0.000 0.792 57 N CB 2.143 40.584 38.487 -0.077 0.000 1.425 57 N HN 0.763 nan 8.380 nan 0.000 0.478 58 I N 1.685 122.190 120.570 -0.109 0.000 2.410 58 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 58 I C -0.908 175.265 176.117 0.094 0.000 1.009 58 I CA -1.227 60.081 61.300 0.013 0.000 1.111 58 I CB 1.791 39.817 38.000 0.044 0.000 1.262 58 I HN 0.323 nan 8.210 nan 0.000 0.443 59 V N 6.726 126.717 119.914 0.129 0.000 2.459 59 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 59 V C 0.123 176.317 176.094 0.166 0.000 1.029 59 V CA -0.823 61.561 62.300 0.140 0.000 0.874 59 V CB 2.077 33.943 31.823 0.071 0.000 0.985 59 V HN 0.390 nan 8.190 nan 0.000 0.438 60 V N 6.434 126.448 119.914 0.167 0.000 2.372 60 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 60 V C 1.084 177.227 176.094 0.083 0.000 1.055 60 V CA -0.018 62.349 62.300 0.111 0.000 0.930 60 V CB 0.723 32.569 31.823 0.038 0.000 1.031 60 V HN 0.764 nan 8.190 nan 0.000 0.479 61 L N 2.492 123.765 121.223 0.085 0.000 2.131 61 L HA 0.195 4.535 4.340 -0.000 0.000 0.206 61 L C 0.944 177.850 176.870 0.059 0.000 1.087 61 L CA 0.996 55.874 54.840 0.063 0.000 0.767 61 L CB 0.088 42.180 42.059 0.056 0.000 0.917 61 L HN 0.678 nan 8.230 nan 0.000 0.441 62 E N -1.242 119.002 120.200 0.074 0.000 2.372 62 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 62 E C -0.276 176.376 176.600 0.086 0.000 0.946 62 E CA 0.174 56.620 56.400 0.076 0.000 0.769 62 E CB 1.648 31.402 29.700 0.090 0.000 1.230 62 E HN 0.182 nan 8.360 nan 0.000 0.442 63 G N 2.327 111.167 108.800 0.067 0.000 2.698 63 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.233 63 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.233 63 G C -0.832 174.073 174.900 0.008 0.000 1.352 63 G CA 0.067 45.199 45.100 0.052 0.000 0.879 63 G HN 0.620 nan 8.290 nan 0.000 0.567 64 E N -0.890 119.298 120.200 -0.020 0.000 2.340 64 E HA 0.636 4.986 4.350 -0.000 0.000 0.273 64 E C 0.409 176.935 176.600 -0.122 0.000 0.891 64 E CA -0.314 56.041 56.400 -0.076 0.000 0.757 64 E CB 1.941 31.604 29.700 -0.063 0.000 1.231 64 E HN 1.182 nan 8.360 nan 0.000 0.439 65 G N 1.334 110.010 108.800 -0.207 0.000 2.772 65 G HA2 0.484 4.444 3.960 -0.000 0.000 0.284 65 G HA3 0.484 4.444 3.960 -0.000 0.000 0.284 65 G C -1.325 173.384 174.900 -0.318 0.000 1.217 65 G CA -0.566 44.377 45.100 -0.261 0.000 0.831 65 G HN 0.401 nan 8.290 nan 0.000 0.523 66 E N -0.651 119.338 120.200 -0.353 0.000 2.314 66 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 66 E C -1.638 174.766 176.600 -0.326 0.000 0.884 66 E CA -0.603 55.606 56.400 -0.319 0.000 0.753 66 E CB 2.608 32.208 29.700 -0.167 0.000 1.213 66 E HN 0.194 nan 8.360 nan 0.000 0.432 67 F N 1.256 121.162 119.950 -0.074 0.000 2.410 67 F HA 0.285 4.812 4.527 -0.000 0.000 0.348 67 F C 0.191 175.957 175.800 -0.056 0.000 1.106 67 F CA -0.703 57.257 58.000 -0.066 0.000 1.163 67 F CB 0.860 39.833 39.000 -0.045 0.000 1.129 67 F HN 0.084 nan 8.300 nan 0.000 0.516 68 V N 2.594 122.588 119.914 0.134 0.000 2.513 68 V HA 0.858 4.978 4.120 -0.000 0.000 0.299 68 V C 0.333 176.456 176.094 0.048 0.000 1.035 68 V CA -0.683 61.649 62.300 0.054 0.000 0.889 68 V CB 1.233 33.059 31.823 0.005 0.000 0.988 68 V HN 0.928 nan 8.190 nan 0.000 0.440 69 G N 1.409 110.225 108.800 0.027 0.000 3.075 69 G HA2 0.476 4.436 3.960 -0.000 0.000 0.253 69 G HA3 0.476 4.436 3.960 -0.000 0.000 0.253 69 G C -1.106 173.790 174.900 -0.006 0.000 1.353 69 G CA -0.460 44.646 45.100 0.011 0.000 1.051 69 G HN 0.580 nan 8.290 nan 0.000 0.553 70 D N -1.136 119.257 120.400 -0.012 0.000 2.368 70 D HA 0.400 5.040 4.640 -0.000 0.000 0.240 70 D C 1.440 177.735 176.300 -0.008 0.000 1.169 70 D CA 1.315 55.306 54.000 -0.015 0.000 0.906 70 D CB 0.787 41.578 40.800 -0.016 0.000 1.187 70 D HN 1.163 nan 8.370 nan 0.000 0.435 71 G N 1.129 109.924 108.800 -0.008 0.000 2.179 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 71 G C 0.767 175.664 174.900 -0.004 0.000 1.010 71 G CA 1.161 46.258 45.100 -0.005 0.000 0.736 71 G HN 1.413 nan 8.290 nan 0.000 0.513 72 D N -3.044 117.353 120.400 -0.005 0.000 3.012 72 D HA 0.217 4.857 4.640 -0.000 0.000 0.222 72 D C 1.390 177.689 176.300 -0.002 0.000 1.167 72 D CA 2.032 56.029 54.000 -0.005 0.000 0.854 72 D CB -1.695 39.102 40.800 -0.005 0.000 1.107 72 D HN 2.487 nan 8.370 nan 0.000 0.421 73 A N -0.606 122.215 122.820 0.001 0.000 2.440 73 A HA 0.716 5.036 4.320 -0.000 0.000 0.251 73 A C 0.869 178.461 177.584 0.013 0.000 1.089 73 A CA 0.464 52.505 52.037 0.006 0.000 0.779 73 A CB 0.921 19.925 19.000 0.008 0.000 1.022 73 A HN 1.961 nan 8.150 nan 0.000 0.492 74 V N 0.506 120.428 119.914 0.013 0.000 2.914 74 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 74 V C -0.572 175.540 176.094 0.031 0.000 1.084 74 V CA -0.854 61.457 62.300 0.018 0.000 0.963 74 V CB 1.657 33.474 31.823 -0.010 0.000 1.025 74 V HN 0.697 nan 8.190 nan 0.000 0.432 75 I N 2.705 123.308 120.570 0.056 0.000 2.533 75 I HA 0.509 4.678 4.170 -0.000 0.000 0.290 75 I C -2.657 173.464 176.117 0.007 0.000 1.056 75 I CA -2.182 59.163 61.300 0.074 0.000 1.057 75 I CB 2.898 41.004 38.000 0.177 0.000 1.240 75 I HN 0.470 nan 8.210 nan 0.000 0.423 76 P HA 0.042 nan 4.420 nan 0.000 0.265 76 P C -0.719 176.470 177.300 -0.185 0.000 1.193 76 P CA -0.096 62.944 63.100 -0.100 0.000 0.765 76 P CB 0.621 32.288 31.700 -0.055 0.000 0.823 77 A N 5.034 127.635 122.820 -0.365 0.000 3.064 77 A HA 0.433 4.753 4.320 -0.000 0.000 0.339 77 A C -2.292 175.103 177.584 -0.316 0.000 1.078 77 A CA -1.455 50.208 52.037 -0.624 0.000 0.869 77 A CB 0.010 18.235 19.000 -1.293 0.000 1.067 77 A HN 0.329 nan 8.150 nan 0.000 0.480 78 P HA 0.075 nan 4.420 nan 0.000 0.272 78 P C -0.049 177.220 177.300 -0.051 0.000 1.240 78 P CA -0.479 62.571 63.100 -0.084 0.000 0.791 78 P CB 0.556 32.231 31.700 -0.041 0.000 0.978 79 R N 0.396 120.882 120.500 -0.024 0.000 2.504 79 R HA 0.161 4.501 4.340 -0.000 0.000 0.291 79 R C 1.223 177.536 176.300 0.020 0.000 0.974 79 R CA 1.520 57.623 56.100 0.005 0.000 1.077 79 R CB -1.094 29.215 30.300 0.014 0.000 0.926 79 R HN 0.870 nan 8.270 nan 0.000 0.407 80 G N 1.938 110.762 108.800 0.039 0.000 2.176 80 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 80 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 80 G C 0.073 175.018 174.900 0.075 0.000 0.979 80 G CA 0.047 45.177 45.100 0.050 0.000 0.641 80 G HN 0.933 nan 8.290 nan 0.000 0.530 81 A N -0.537 122.342 122.820 0.098 0.000 2.425 81 A HA 0.726 5.046 4.320 -0.000 0.000 0.249 81 A C 0.315 178.073 177.584 0.290 0.000 1.084 81 A CA 0.476 52.625 52.037 0.186 0.000 0.781 81 A CB 1.531 20.640 19.000 0.181 0.000 1.019 81 A HN 1.687 nan 8.150 nan 0.000 0.490 82 V N 4.411 124.457 119.914 0.220 0.000 2.525 82 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 82 V C -1.051 174.958 176.094 -0.142 0.000 1.034 82 V CA -0.671 61.675 62.300 0.077 0.000 0.863 82 V CB 1.300 33.137 31.823 0.023 0.000 0.999 82 V HN 0.960 nan 8.190 nan 0.000 0.423 83 L N 7.658 128.564 121.223 -0.528 0.000 2.309 83 L HA 0.789 5.129 4.340 -0.000 0.000 0.282 83 L C -0.814 175.816 176.870 -0.400 0.000 1.036 83 L CA 0.139 54.528 54.840 -0.752 0.000 0.806 83 L CB 1.832 42.967 42.059 -1.539 0.000 1.220 83 L HN 0.529 nan 8.230 nan 0.000 0.429 84 V N 4.937 124.685 119.914 -0.276 0.000 2.444 84 V HA 0.929 5.049 4.120 -0.000 0.000 0.294 84 V C -0.093 175.893 176.094 -0.180 0.000 1.022 84 V CA -0.126 62.062 62.300 -0.188 0.000 0.850 84 V CB 0.919 32.672 31.823 -0.116 0.000 0.992 84 V HN 1.004 nan 8.190 nan 0.000 0.426 85 A N 6.340 129.049 122.820 -0.186 0.000 2.556 85 A HA 0.999 5.319 4.320 -0.000 0.000 0.294 85 A C -3.184 174.325 177.584 -0.124 0.000 1.091 85 A CA -1.848 50.097 52.037 -0.153 0.000 0.704 85 A CB 2.175 21.064 19.000 -0.185 0.000 1.300 85 A HN 0.585 nan 8.150 nan 0.000 0.406 86 P HA 0.254 nan 4.420 nan 0.000 0.268 86 P C 0.759 178.045 177.300 -0.023 0.000 1.205 86 P CA -0.126 62.952 63.100 -0.035 0.000 0.771 86 P CB 0.397 32.093 31.700 -0.007 0.000 0.858 87 I N 1.353 121.921 120.570 -0.004 0.000 2.335 87 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 87 I C 1.883 178.107 176.117 0.178 0.000 1.129 87 I CA 2.093 63.435 61.300 0.071 0.000 1.402 87 I CB -0.494 37.540 38.000 0.056 0.000 1.069 87 I HN 0.393 nan 8.210 nan 0.000 0.424 88 S N -1.480 114.284 115.700 0.106 0.000 2.603 88 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 88 S C 0.899 175.536 174.600 0.062 0.000 0.967 88 S CA -0.100 58.153 58.200 0.087 0.000 0.920 88 S CB -0.518 62.717 63.200 0.059 0.000 0.773 88 S HN 0.219 nan 8.310 nan 0.000 0.529 89 T N 4.845 119.446 114.554 0.079 0.000 2.806 89 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 89 T C -2.829 171.915 174.700 0.073 0.000 0.966 89 T CA -1.382 60.752 62.100 0.057 0.000 1.060 89 T CB 1.203 70.096 68.868 0.040 0.000 0.927 89 T HN 0.091 nan 8.240 nan 0.000 0.485 90 P HA 0.086 nan 4.420 nan 0.000 0.263 90 P C -0.575 176.661 177.300 -0.107 0.000 1.195 90 P CA 0.063 63.078 63.100 -0.142 0.000 0.762 90 P CB 0.173 31.817 31.700 -0.092 0.000 0.799 91 H N 1.370 120.331 119.070 -0.180 0.000 2.865 91 H HA 0.786 5.342 4.556 -0.000 0.000 0.362 91 H C -0.726 174.519 175.328 -0.139 0.000 1.114 91 H CA -1.166 54.788 56.048 -0.158 0.000 1.208 91 H CB 1.737 31.386 29.762 -0.188 0.000 1.727 91 H HN 0.530 nan 8.280 nan 0.000 0.534 92 G N 0.418 109.236 108.800 0.030 0.000 2.727 92 G HA2 0.535 4.495 3.960 -0.000 0.000 0.289 92 G HA3 0.535 4.495 3.960 -0.000 0.000 0.289 92 G C -1.652 173.267 174.900 0.032 0.000 1.418 92 G CA -0.748 44.368 45.100 0.027 0.000 0.818 92 G HN 0.523 nan 8.290 nan 0.000 0.486 93 V N -0.125 119.739 119.914 -0.083 0.000 2.808 93 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 93 V C -0.418 175.449 176.094 -0.379 0.000 1.099 93 V CA -0.842 61.346 62.300 -0.187 0.000 0.920 93 V CB 2.021 33.715 31.823 -0.214 0.000 1.014 93 V HN 0.823 nan 8.190 nan 0.000 0.425 94 R N 2.603 122.882 120.500 -0.369 0.000 2.439 94 R HA 0.783 5.123 4.340 -0.000 0.000 0.310 94 R C -0.338 175.721 176.300 -0.402 0.000 0.955 94 R CA -0.382 55.506 56.100 -0.354 0.000 0.853 94 R CB 1.716 31.903 30.300 -0.189 0.000 1.171 94 R HN 0.932 nan 8.270 nan 0.000 0.449 95 A N 3.710 126.265 122.820 -0.442 0.000 2.362 95 A HA 0.284 4.604 4.320 -0.000 0.000 0.276 95 A C 0.601 178.107 177.584 -0.131 0.000 1.153 95 A CA -0.536 51.331 52.037 -0.282 0.000 0.813 95 A CB 1.086 19.998 19.000 -0.146 0.000 1.081 95 A HN 0.638 nan 8.150 nan 0.000 0.507 96 V N 2.306 122.156 119.914 -0.108 0.000 2.436 96 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 96 V C 1.725 177.798 176.094 -0.035 0.000 1.040 96 V CA 2.120 64.379 62.300 -0.069 0.000 1.052 96 V CB -0.560 31.216 31.823 -0.078 0.000 0.707 96 V HN 1.018 nan 8.190 nan 0.000 0.469 97 T N -2.335 112.205 114.554 -0.023 0.000 2.884 97 T HA 0.323 4.673 4.350 -0.000 0.000 0.277 97 T C -0.194 174.534 174.700 0.045 0.000 0.976 97 T CA -0.707 61.395 62.100 0.002 0.000 0.956 97 T CB 1.181 70.053 68.868 0.006 0.000 1.113 97 T HN 0.120 nan 8.240 nan 0.000 0.554 101 V N 0.972 121.042 119.914 0.260 0.000 3.001 101 V HA 0.822 4.942 4.120 -0.000 0.000 0.314 101 V C -1.673 174.544 176.094 0.205 0.000 1.099 101 V CA -1.000 61.451 62.300 0.252 0.000 0.989 101 V CB 1.846 33.874 31.823 0.341 0.000 1.040 101 V HN 0.658 nan 8.190 nan 0.000 0.434 102 L N 3.241 124.556 121.223 0.153 0.000 2.356 102 L HA 0.816 5.155 4.340 -0.000 0.000 0.277 102 L C -0.735 176.198 176.870 0.104 0.000 0.996 102 L CA -0.234 54.657 54.840 0.085 0.000 0.822 102 L CB 1.853 43.920 42.059 0.014 0.000 1.256 102 L HN 0.698 nan 8.230 nan 0.000 0.413 103 V N 3.841 123.825 119.914 0.116 0.000 2.384 103 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 103 V C -0.149 175.950 176.094 0.009 0.000 1.020 103 V CA -0.405 61.962 62.300 0.111 0.000 0.850 103 V CB 1.794 33.783 31.823 0.277 0.000 0.987 103 V HN 0.830 nan 8.190 nan 0.000 0.436 104 T N 6.607 121.138 114.554 -0.038 0.000 2.792 104 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 104 T C -0.354 174.331 174.700 -0.024 0.000 0.990 104 T CA -0.142 61.901 62.100 -0.096 0.000 0.960 104 T CB 0.880 69.644 68.868 -0.172 0.000 0.939 104 T HN 0.388 nan 8.240 nan 0.000 0.439 105 I N 2.767 123.349 120.570 0.020 0.000 2.406 105 I HA 0.714 4.883 4.170 -0.000 0.000 0.290 105 I C -0.097 176.088 176.117 0.113 0.000 0.999 105 I CA -0.908 60.418 61.300 0.044 0.000 1.124 105 I CB 1.553 39.573 38.000 0.033 0.000 1.289 105 I HN 0.662 nan 8.210 nan 0.000 0.441 106 A N 7.697 130.570 122.820 0.088 0.000 2.402 106 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 106 A C -2.836 174.773 177.584 0.042 0.000 1.051 106 A CA -1.453 50.645 52.037 0.101 0.000 0.716 106 A CB 1.227 20.310 19.000 0.139 0.000 1.223 106 A HN 0.359 nan 8.150 nan 0.000 0.425 107 P HA 0.341 nan 4.420 nan 0.000 0.272 107 P C -2.536 174.786 177.300 0.037 0.000 1.240 107 P CA -1.013 62.105 63.100 0.030 0.000 0.791 107 P CB -0.001 31.704 31.700 0.009 0.000 0.978 108 P HA 0.041 nan 4.420 nan 0.000 0.272 108 P C -1.415 175.885 177.300 0.000 0.000 1.230 108 P CA -0.278 62.843 63.100 0.035 0.000 0.788 108 P CB 0.640 32.370 31.700 0.051 0.000 0.949 109 I N 0.000 120.552 120.570 -0.029 0.000 2.984 109 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 109 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 109 I CB 0.000 37.903 38.000 -0.162 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494