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 2ef8_1_B DATA FIRST_RESID 5 DATA SEQUENCE PTIHDHRYRX LVQLLTKLRK EASLSQSELA IFLGLSQSDI SKIESFERRL DATA SEQUENCE DALELFELLE VVASRLGLPM DILLKDTYES ISK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.301 177.300 0.002 0.000 1.155 5 P CA 0.000 63.117 63.100 0.028 0.000 0.800 5 P CB 0.000 31.710 31.700 0.017 0.000 0.726 6 T N 0.644 115.185 114.554 -0.022 0.000 2.860 6 T HA 0.470 4.824 4.350 0.006 0.000 0.299 6 T C 0.348 174.863 174.700 -0.308 0.000 1.045 6 T CA -0.123 61.901 62.100 -0.126 0.000 1.071 6 T CB 0.387 69.165 68.868 -0.149 0.000 0.985 6 T HN 0.070 nan 8.240 nan 0.000 0.537 7 I N 3.751 124.182 120.570 -0.232 0.000 2.371 7 I HA 0.232 4.406 4.170 0.006 0.000 0.290 7 I C 0.420 176.307 176.117 -0.383 0.000 1.028 7 I CA -0.313 60.853 61.300 -0.223 0.000 1.345 7 I CB 1.013 38.955 38.000 -0.097 0.000 1.407 7 I HN 0.852 nan 8.210 nan 0.000 0.501 8 H N 1.599 120.649 119.070 -0.033 0.000 2.755 8 H HA 0.110 4.670 4.556 0.007 0.000 0.273 8 H C -0.148 175.161 175.328 -0.032 0.000 1.055 8 H CA -0.389 55.630 56.048 -0.049 0.000 1.191 8 H CB 0.083 29.828 29.762 -0.027 0.000 1.536 8 H HN 0.538 nan 8.280 nan 0.000 0.529 9 D N 0.123 120.561 120.400 0.063 0.000 2.434 9 D HA -0.101 4.543 4.640 0.006 0.000 0.252 9 D C 1.518 177.874 176.300 0.093 0.000 1.185 9 D CA 0.313 54.364 54.000 0.085 0.000 0.886 9 D CB 0.590 41.432 40.800 0.070 0.000 1.148 9 D HN 0.297 nan 8.370 nan 0.000 0.483 10 H N 4.515 123.586 119.070 0.001 0.000 2.290 10 H HA -0.076 4.484 4.556 0.007 0.000 0.298 10 H C 1.615 176.930 175.328 -0.022 0.000 1.087 10 H CA 1.869 57.899 56.048 -0.029 0.000 1.291 10 H CB 0.349 30.098 29.762 -0.021 0.000 1.369 10 H HN 0.424 nan 8.280 nan 0.000 0.492 11 R N -1.099 119.330 120.500 -0.119 0.000 2.115 11 R HA -0.166 4.177 4.340 0.006 0.000 0.230 11 R C 2.210 178.439 176.300 -0.118 0.000 1.111 11 R CA 1.351 57.346 56.100 -0.175 0.000 0.976 11 R CB -0.586 29.688 30.300 -0.045 0.000 0.870 11 R HN 0.453 nan 8.270 nan 0.000 0.445 12 Y N 1.806 122.041 120.300 -0.108 0.000 2.200 12 Y HA -0.092 4.462 4.550 0.006 0.000 0.290 12 Y C 1.164 177.026 175.900 -0.063 0.000 1.137 12 Y CA 1.103 59.166 58.100 -0.062 0.000 1.163 12 Y CB 0.044 38.484 38.460 -0.033 0.000 0.988 12 Y HN -0.132 nan 8.280 nan 0.000 0.518 16 V N 1.174 120.943 119.914 -0.241 0.000 2.407 16 V HA -0.260 3.864 4.120 0.006 0.000 0.248 16 V C 2.362 178.429 176.094 -0.046 0.000 1.055 16 V CA 2.463 64.673 62.300 -0.150 0.000 1.049 16 V CB -0.652 31.108 31.823 -0.105 0.000 0.662 16 V HN 0.545 nan 8.190 nan 0.000 0.455 17 Q N -0.718 119.100 119.800 0.030 0.000 2.124 17 Q HA -0.208 4.136 4.340 0.006 0.000 0.202 17 Q C 2.285 178.277 176.000 -0.014 0.000 0.977 17 Q CA 1.646 57.473 55.803 0.039 0.000 0.850 17 Q CB -0.296 28.490 28.738 0.081 0.000 0.901 17 Q HN 0.566 nan 8.270 nan 0.000 0.429 18 L N 0.582 121.782 121.223 -0.038 0.000 2.056 18 L HA -0.136 4.208 4.340 0.006 0.000 0.207 18 L C 1.895 178.740 176.870 -0.041 0.000 1.078 18 L CA 1.583 56.399 54.840 -0.040 0.000 0.749 18 L CB -0.374 41.653 42.059 -0.053 0.000 0.901 18 L HN 0.161 nan 8.230 nan 0.000 0.433 19 L N -1.054 120.136 121.223 -0.055 0.000 2.131 19 L HA -0.169 4.175 4.340 0.006 0.000 0.210 19 L C 2.313 179.158 176.870 -0.041 0.000 1.092 19 L CA 1.492 56.302 54.840 -0.050 0.000 0.759 19 L CB -1.130 40.889 42.059 -0.067 0.000 0.903 19 L HN 0.286 nan 8.230 nan 0.000 0.435 20 T N -0.395 114.130 114.554 -0.049 0.000 2.777 20 T HA -0.157 4.197 4.350 0.006 0.000 0.266 20 T C 1.932 176.615 174.700 -0.028 0.000 1.040 20 T CA 1.162 63.234 62.100 -0.047 0.000 1.141 20 T CB -0.039 68.790 68.868 -0.065 0.000 0.868 20 T HN 0.284 nan 8.240 nan 0.000 0.444 21 K N 0.722 121.108 120.400 -0.023 0.000 2.097 21 K HA 0.046 4.370 4.320 0.006 0.000 0.206 21 K C 2.230 178.823 176.600 -0.012 0.000 1.049 21 K CA 0.921 57.199 56.287 -0.015 0.000 0.933 21 K CB -0.323 32.170 32.500 -0.012 0.000 0.717 21 K HN 0.290 nan 8.250 nan 0.000 0.442 22 L N 0.631 121.845 121.223 -0.015 0.000 2.046 22 L HA -0.176 4.167 4.340 0.006 0.000 0.208 22 L C 2.768 179.635 176.870 -0.005 0.000 1.077 22 L CA 1.035 55.869 54.840 -0.011 0.000 0.747 22 L CB -0.398 41.653 42.059 -0.013 0.000 0.896 22 L HN 0.208 nan 8.230 nan 0.000 0.432 23 R N 0.919 121.415 120.500 -0.005 0.000 2.080 23 R HA -0.205 4.138 4.340 0.006 0.000 0.236 23 R C 2.266 178.570 176.300 0.007 0.000 1.137 23 R CA 1.831 57.934 56.100 0.005 0.000 0.943 23 R CB -0.148 30.152 30.300 0.001 0.000 0.846 23 R HN 0.351 nan 8.270 nan 0.000 0.431 24 K N 0.008 120.407 120.400 -0.000 0.000 2.057 24 K HA -0.186 4.138 4.320 0.006 0.000 0.207 24 K C 2.021 178.622 176.600 0.002 0.000 1.049 24 K CA 1.550 57.837 56.287 0.001 0.000 0.931 24 K CB -0.158 32.339 32.500 -0.004 0.000 0.714 24 K HN 0.117 nan 8.250 nan 0.000 0.440 25 E N 1.123 121.323 120.200 -0.001 0.000 2.153 25 E HA -0.129 4.224 4.350 0.006 0.000 0.194 25 E C 1.343 177.943 176.600 0.000 0.000 0.988 25 E CA 1.264 57.663 56.400 -0.001 0.000 0.811 25 E CB -0.041 29.657 29.700 -0.003 0.000 0.746 25 E HN 0.304 nan 8.360 nan 0.000 0.466 26 A N -0.559 122.262 122.820 0.002 0.000 2.278 26 A HA 0.203 4.527 4.320 0.006 0.000 0.212 26 A C 0.802 178.392 177.584 0.011 0.000 1.213 26 A CA 0.679 52.717 52.037 0.002 0.000 0.840 26 A CB -0.253 18.746 19.000 -0.002 0.000 0.866 26 A HN 0.106 nan 8.150 nan 0.000 0.489 27 S N -1.673 114.035 115.700 0.013 0.000 3.587 27 S HA -0.145 4.329 4.470 0.006 0.000 0.337 27 S C -0.034 174.587 174.600 0.035 0.000 1.119 27 S CA 0.889 59.100 58.200 0.019 0.000 0.976 27 S CB -1.986 61.224 63.200 0.016 0.000 0.922 27 S HN 0.559 nan 8.310 nan 0.000 0.503 28 L N 1.799 123.047 121.223 0.042 0.000 2.295 28 L HA 0.524 4.868 4.340 0.006 0.000 0.285 28 L C 0.912 177.809 176.870 0.045 0.000 1.035 28 L CA -0.484 54.398 54.840 0.071 0.000 0.806 28 L CB 1.638 43.759 42.059 0.103 0.000 1.214 28 L HN 0.360 nan 8.230 nan 0.000 0.426 29 S N 1.363 117.087 115.700 0.039 0.000 2.655 29 S HA 0.203 4.676 4.470 0.006 0.000 0.265 29 S C 0.659 175.263 174.600 0.008 0.000 1.240 29 S CA -0.662 57.546 58.200 0.013 0.000 0.986 29 S CB 1.174 64.376 63.200 0.003 0.000 0.985 29 S HN 0.683 nan 8.310 nan 0.000 0.562 30 Q N 0.415 120.209 119.800 -0.009 0.000 2.124 30 Q HA -0.071 4.272 4.340 0.006 0.000 0.202 30 Q C 2.295 178.278 176.000 -0.030 0.000 0.977 30 Q CA 1.575 57.367 55.803 -0.018 0.000 0.850 30 Q CB -0.350 28.371 28.738 -0.028 0.000 0.901 30 Q HN 0.751 nan 8.270 nan 0.000 0.429 31 S N 0.903 116.579 115.700 -0.039 0.000 2.368 31 S HA -0.151 4.323 4.470 0.006 0.000 0.224 31 S C 1.681 176.212 174.600 -0.115 0.000 1.029 31 S CA 1.084 59.243 58.200 -0.068 0.000 0.988 31 S CB -0.079 63.084 63.200 -0.061 0.000 0.838 31 S HN 0.348 nan 8.310 nan 0.000 0.462 32 E N 0.658 120.806 120.200 -0.086 0.000 2.051 32 E HA -0.130 4.223 4.350 0.006 0.000 0.192 32 E C 2.066 178.569 176.600 -0.161 0.000 0.991 32 E CA 0.956 57.274 56.400 -0.135 0.000 0.799 32 E CB -0.202 29.529 29.700 0.051 0.000 0.748 32 E HN 0.247 nan 8.360 nan 0.000 0.449 33 L N 0.771 122.016 121.223 0.036 0.000 2.046 33 L HA -0.101 4.243 4.340 0.006 0.000 0.208 33 L C 2.139 179.023 176.870 0.022 0.000 1.077 33 L CA 1.924 56.845 54.840 0.134 0.000 0.747 33 L CB -0.622 41.493 42.059 0.094 0.000 0.896 33 L HN 0.062 nan 8.230 nan 0.000 0.432 34 A N -0.009 122.780 122.820 -0.052 0.000 1.892 34 A HA -0.248 4.076 4.320 0.006 0.000 0.218 34 A C 2.298 179.807 177.584 -0.124 0.000 1.188 34 A CA 2.360 54.358 52.037 -0.066 0.000 0.631 34 A CB -1.002 17.956 19.000 -0.070 0.000 0.822 34 A HN 0.520 nan 8.150 nan 0.000 0.447 35 I N -1.569 118.837 120.570 -0.274 0.000 2.208 35 I HA -0.273 3.901 4.170 0.006 0.000 0.245 35 I C 2.124 178.040 176.117 -0.336 0.000 1.097 35 I CA 1.428 62.504 61.300 -0.373 0.000 1.363 35 I CB -0.390 37.260 38.000 -0.583 0.000 1.051 35 I HN 0.317 nan 8.210 nan 0.000 0.413 36 F N -0.080 119.872 119.950 0.004 0.000 2.293 36 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 36 F C 1.865 177.672 175.800 0.012 0.000 1.086 36 F CA 0.830 58.835 58.000 0.008 0.000 1.375 36 F CB -0.596 38.409 39.000 0.008 0.000 1.045 36 F HN 0.012 nan 8.300 nan 0.000 0.516 37 L N -0.617 120.683 121.223 0.127 0.000 2.607 37 L HA 0.344 4.687 4.340 0.006 0.000 0.228 37 L C 1.685 178.583 176.870 0.046 0.000 1.123 37 L CA 0.336 55.230 54.840 0.089 0.000 0.890 37 L CB -0.890 41.212 42.059 0.071 0.000 1.103 37 L HN 0.253 nan 8.230 nan 0.000 0.468 38 G N -0.106 108.705 108.800 0.019 0.000 2.198 38 G HA2 -0.267 3.697 3.960 0.006 0.000 0.260 38 G HA3 -0.267 3.697 3.960 0.006 0.000 0.260 38 G C 0.227 175.124 174.900 -0.005 0.000 1.025 38 G CA 0.688 45.790 45.100 0.002 0.000 0.769 38 G HN 0.303 nan 8.290 nan 0.000 0.507 39 L N -0.387 120.827 121.223 -0.014 0.000 2.260 39 L HA 0.798 5.142 4.340 0.006 0.000 0.265 39 L C 1.068 177.919 176.870 -0.030 0.000 1.015 39 L CA -0.566 54.265 54.840 -0.014 0.000 0.826 39 L CB 1.736 43.793 42.059 -0.004 0.000 1.373 39 L HN 0.336 nan 8.230 nan 0.000 0.450 40 S N -1.159 114.526 115.700 -0.026 0.000 2.687 40 S HA 0.140 4.614 4.470 0.006 0.000 0.283 40 S C 0.444 175.024 174.600 -0.034 0.000 1.170 40 S CA -0.566 57.615 58.200 -0.032 0.000 1.008 40 S CB 1.705 64.891 63.200 -0.024 0.000 1.026 40 S HN 0.673 nan 8.310 nan 0.000 0.541 41 Q N 0.950 120.727 119.800 -0.038 0.000 2.170 41 Q HA -0.126 4.218 4.340 0.006 0.000 0.203 41 Q C 1.984 177.965 176.000 -0.031 0.000 0.976 41 Q CA 2.032 57.813 55.803 -0.037 0.000 0.858 41 Q CB -0.624 28.091 28.738 -0.037 0.000 0.907 41 Q HN 0.832 nan 8.270 nan 0.000 0.433 42 S N 0.440 116.124 115.700 -0.027 0.000 2.382 42 S HA -0.138 4.336 4.470 0.006 0.000 0.228 42 S C 1.268 175.854 174.600 -0.023 0.000 1.027 42 S CA 1.438 59.624 58.200 -0.024 0.000 0.991 42 S CB -0.133 63.056 63.200 -0.019 0.000 0.823 42 S HN 0.385 nan 8.310 nan 0.000 0.469 43 D N 1.407 121.795 120.400 -0.020 0.000 2.117 43 D HA -0.058 4.586 4.640 0.006 0.000 0.197 43 D C 1.938 178.226 176.300 -0.020 0.000 0.987 43 D CA 0.985 54.976 54.000 -0.015 0.000 0.829 43 D CB -0.285 40.510 40.800 -0.009 0.000 0.961 43 D HN 0.384 nan 8.370 nan 0.000 0.460 44 I N 0.424 120.978 120.570 -0.026 0.000 2.315 44 I HA -0.160 4.014 4.170 0.006 0.000 0.248 44 I C 2.455 178.540 176.117 -0.053 0.000 1.117 44 I CA 0.745 62.026 61.300 -0.033 0.000 1.404 44 I CB -1.144 36.838 38.000 -0.029 0.000 1.071 44 I HN -0.041 nan 8.210 nan 0.000 0.419 45 S N 0.990 116.659 115.700 -0.051 0.000 2.356 45 S HA -0.190 4.284 4.470 0.006 0.000 0.223 45 S C 2.007 176.559 174.600 -0.080 0.000 1.032 45 S CA 1.343 59.505 58.200 -0.064 0.000 1.005 45 S CB -0.041 63.131 63.200 -0.047 0.000 0.867 45 S HN 0.377 nan 8.310 nan 0.000 0.449 46 K N 0.266 120.632 120.400 -0.056 0.000 2.148 46 K HA 0.030 4.354 4.320 0.006 0.000 0.204 46 K C 2.047 178.609 176.600 -0.064 0.000 1.050 46 K CA 1.329 57.587 56.287 -0.050 0.000 0.942 46 K CB -0.299 32.188 32.500 -0.022 0.000 0.724 46 K HN 0.455 nan 8.250 nan 0.000 0.446 47 I N 1.382 121.917 120.570 -0.059 0.000 2.202 47 I HA -0.240 3.934 4.170 0.006 0.000 0.242 47 I C 2.018 178.023 176.117 -0.186 0.000 1.091 47 I CA 1.361 62.633 61.300 -0.047 0.000 1.368 47 I CB -0.134 37.855 38.000 -0.018 0.000 1.058 47 I HN 0.182 nan 8.210 nan 0.000 0.410 48 E N 0.213 120.272 120.200 -0.236 0.000 2.268 48 E HA -0.140 4.214 4.350 0.006 0.000 0.195 48 E C 1.736 177.917 176.600 -0.698 0.000 0.995 48 E CA 1.344 57.510 56.400 -0.391 0.000 0.836 48 E CB -0.025 29.538 29.700 -0.229 0.000 0.763 48 E HN 0.480 nan 8.360 nan 0.000 0.491 49 S N -0.378 115.023 115.700 -0.499 0.000 2.572 49 S HA 0.073 4.547 4.470 0.006 0.000 0.228 49 S C 0.344 174.769 174.600 -0.292 0.000 0.963 49 S CA -0.576 57.366 58.200 -0.430 0.000 0.939 49 S CB -0.681 62.431 63.200 -0.148 0.000 0.804 49 S HN 0.315 nan 8.310 nan 0.000 0.480 50 F N 0.859 120.828 119.950 0.032 0.000 3.091 50 F HA -0.205 4.327 4.527 0.008 0.000 0.288 50 F C 0.899 176.696 175.800 -0.006 0.000 0.907 50 F CA 0.690 58.721 58.000 0.051 0.000 1.028 50 F CB -2.501 36.518 39.000 0.032 0.000 1.022 50 F HN 0.379 nan 8.300 nan 0.000 0.665 51 E N -0.308 119.940 120.200 0.080 0.000 2.473 51 E HA 0.152 4.505 4.350 0.006 0.000 0.204 51 E C 1.010 177.626 176.600 0.026 0.000 0.994 51 E CA -0.045 56.378 56.400 0.039 0.000 0.945 51 E CB 0.631 30.340 29.700 0.014 0.000 0.990 51 E HN 0.422 nan 8.360 nan 0.000 0.493 52 R N 1.031 121.554 120.500 0.039 0.000 2.673 52 R HA 0.284 4.628 4.340 0.006 0.000 0.281 52 R C -0.987 175.352 176.300 0.065 0.000 0.991 52 R CA -0.708 55.410 56.100 0.029 0.000 0.896 52 R CB 1.368 31.678 30.300 0.018 0.000 1.201 52 R HN -0.136 nan 8.270 nan 0.000 0.457 53 R N 2.587 123.106 120.500 0.033 0.000 2.490 53 R HA 0.188 4.532 4.340 0.006 0.000 0.280 53 R C -0.331 176.043 176.300 0.123 0.000 1.077 53 R CA -0.680 55.455 56.100 0.059 0.000 1.065 53 R CB 0.578 30.850 30.300 -0.047 0.000 1.003 53 R HN 0.415 nan 8.270 nan 0.000 0.470 54 L N 3.369 124.730 121.223 0.230 0.000 2.265 54 L HA 0.164 4.508 4.340 0.006 0.000 0.288 54 L C -0.276 176.667 176.870 0.122 0.000 1.058 54 L CA -0.359 54.568 54.840 0.143 0.000 0.809 54 L CB 0.705 42.836 42.059 0.121 0.000 1.179 54 L HN 0.581 nan 8.230 nan 0.000 0.429 55 D N 3.737 124.180 120.400 0.073 0.000 2.423 55 D HA 0.342 4.986 4.640 0.006 0.000 0.255 55 D C 1.066 177.391 176.300 0.042 0.000 1.174 55 D CA 0.062 54.098 54.000 0.059 0.000 1.008 55 D CB 0.953 41.782 40.800 0.049 0.000 1.101 55 D HN 0.579 nan 8.370 nan 0.000 0.516 56 A N 0.107 122.952 122.820 0.042 0.000 1.917 56 A HA -0.167 4.157 4.320 0.006 0.000 0.219 56 A C 1.996 179.622 177.584 0.071 0.000 1.182 56 A CA 1.820 53.871 52.037 0.024 0.000 0.633 56 A CB -0.974 18.067 19.000 0.069 0.000 0.819 56 A HN 0.590 nan 8.150 nan 0.000 0.448 57 L N -0.077 121.223 121.223 0.128 0.000 2.072 57 L HA -0.069 4.275 4.340 0.006 0.000 0.205 57 L C 2.104 179.066 176.870 0.153 0.000 1.079 57 L CA 2.338 57.294 54.840 0.195 0.000 0.752 57 L CB -0.646 41.493 42.059 0.132 0.000 0.906 57 L HN 0.507 nan 8.230 nan 0.000 0.436 58 E N -0.315 119.936 120.200 0.085 0.000 2.153 58 E HA -0.220 4.134 4.350 0.006 0.000 0.194 58 E C 2.130 178.752 176.600 0.037 0.000 0.988 58 E CA 1.051 57.490 56.400 0.065 0.000 0.811 58 E CB -0.352 29.377 29.700 0.049 0.000 0.746 58 E HN 0.436 nan 8.360 nan 0.000 0.466 59 L N 0.566 121.773 121.223 -0.027 0.000 1.989 59 L HA -0.202 4.142 4.340 0.006 0.000 0.211 59 L C 1.994 178.794 176.870 -0.116 0.000 1.071 59 L CA 1.907 56.667 54.840 -0.134 0.000 0.749 59 L CB -0.843 41.039 42.059 -0.293 0.000 0.890 59 L HN 0.142 nan 8.230 nan 0.000 0.431 60 F N 0.860 120.822 119.950 0.021 0.000 2.134 60 F HA -0.217 4.313 4.527 0.005 0.000 0.299 60 F C 2.603 178.411 175.800 0.013 0.000 1.097 60 F CA 1.524 59.532 58.000 0.014 0.000 1.264 60 F CB -0.234 38.773 39.000 0.011 0.000 1.001 60 F HN 0.215 nan 8.300 nan 0.000 0.479 61 E N 0.450 120.777 120.200 0.212 0.000 2.085 61 E HA -0.252 4.101 4.350 0.006 0.000 0.194 61 E C 2.187 178.844 176.600 0.095 0.000 0.994 61 E CA 1.308 57.788 56.400 0.132 0.000 0.801 61 E CB -0.352 29.418 29.700 0.117 0.000 0.743 61 E HN 0.437 nan 8.360 nan 0.000 0.453 62 L N 0.849 122.118 121.223 0.076 0.000 2.017 62 L HA -0.188 4.156 4.340 0.006 0.000 0.208 62 L C 2.229 179.121 176.870 0.036 0.000 1.073 62 L CA 1.128 55.999 54.840 0.052 0.000 0.745 62 L CB -0.084 41.991 42.059 0.027 0.000 0.894 62 L HN 0.158 nan 8.230 nan 0.000 0.432 63 L N -0.191 121.055 121.223 0.040 0.000 2.046 63 L HA -0.257 4.086 4.340 0.006 0.000 0.208 63 L C 2.596 179.488 176.870 0.037 0.000 1.077 63 L CA 1.775 56.637 54.840 0.037 0.000 0.747 63 L CB -0.695 41.398 42.059 0.057 0.000 0.896 63 L HN 0.453 nan 8.230 nan 0.000 0.432 64 E N 0.106 120.339 120.200 0.055 0.000 2.085 64 E HA -0.254 4.100 4.350 0.006 0.000 0.194 64 E C 2.261 178.841 176.600 -0.034 0.000 0.994 64 E CA 1.707 58.120 56.400 0.022 0.000 0.801 64 E CB 0.002 29.723 29.700 0.034 0.000 0.743 64 E HN 0.270 nan 8.360 nan 0.000 0.453 65 V N 0.055 119.940 119.914 -0.050 0.000 2.453 65 V HA -0.149 3.974 4.120 0.006 0.000 0.247 65 V C 2.176 178.203 176.094 -0.111 0.000 1.048 65 V CA 1.426 63.636 62.300 -0.149 0.000 1.049 65 V CB 0.123 31.841 31.823 -0.174 0.000 0.672 65 V HN 0.242 nan 8.190 nan 0.000 0.457 66 V N 0.840 120.727 119.914 -0.045 0.000 2.343 66 V HA -0.196 3.928 4.120 0.006 0.000 0.247 66 V C 2.907 178.981 176.094 -0.034 0.000 1.051 66 V CA 2.130 64.411 62.300 -0.031 0.000 1.036 66 V CB -1.256 30.561 31.823 -0.009 0.000 0.654 66 V HN 0.661 nan 8.190 nan 0.000 0.451 67 A N -0.729 122.074 122.820 -0.027 0.000 1.902 67 A HA -0.253 4.071 4.320 0.006 0.000 0.217 67 A C 2.568 180.129 177.584 -0.039 0.000 1.181 67 A CA 2.334 54.358 52.037 -0.023 0.000 0.623 67 A CB -0.852 18.143 19.000 -0.009 0.000 0.818 67 A HN 0.487 nan 8.150 nan 0.000 0.443 68 S N -0.887 114.775 115.700 -0.064 0.000 2.356 68 S HA -0.189 4.285 4.470 0.006 0.000 0.223 68 S C 2.253 176.806 174.600 -0.078 0.000 1.032 68 S CA 1.325 59.477 58.200 -0.081 0.000 1.005 68 S CB -0.357 62.766 63.200 -0.128 0.000 0.867 68 S HN 0.520 nan 8.310 nan 0.000 0.449 69 R N 0.744 121.190 120.500 -0.089 0.000 2.096 69 R HA 0.082 4.426 4.340 0.006 0.000 0.235 69 R C 2.085 178.363 176.300 -0.037 0.000 1.127 69 R CA 0.992 57.052 56.100 -0.066 0.000 0.968 69 R CB -0.999 29.266 30.300 -0.060 0.000 0.861 69 R HN 0.475 nan 8.270 nan 0.000 0.440 70 L N -0.526 120.678 121.223 -0.031 0.000 2.567 70 L HA 0.186 4.530 4.340 0.006 0.000 0.225 70 L C 0.952 177.812 176.870 -0.018 0.000 1.119 70 L CA 0.417 55.245 54.840 -0.019 0.000 0.871 70 L CB -0.079 41.971 42.059 -0.014 0.000 1.036 70 L HN 0.332 nan 8.230 nan 0.000 0.459 71 G N 1.227 110.014 108.800 -0.023 0.000 2.198 71 G HA2 -0.285 3.679 3.960 0.006 0.000 0.260 71 G HA3 -0.285 3.679 3.960 0.006 0.000 0.260 71 G C 0.018 174.910 174.900 -0.013 0.000 1.025 71 G CA 0.113 45.201 45.100 -0.019 0.000 0.769 71 G HN 0.249 nan 8.290 nan 0.000 0.507 72 L N 0.011 121.226 121.223 -0.012 0.000 2.334 72 L HA 0.508 4.852 4.340 0.006 0.000 0.275 72 L C -1.729 175.139 176.870 -0.004 0.000 1.036 72 L CA -2.426 52.410 54.840 -0.006 0.000 0.807 72 L CB 1.621 43.678 42.059 -0.003 0.000 1.231 72 L HN -0.104 nan 8.230 nan 0.000 0.438 73 P HA 0.112 nan 4.420 nan 0.000 0.272 73 P C 0.517 177.823 177.300 0.011 0.000 1.223 73 P CA -0.428 62.674 63.100 0.003 0.000 0.784 73 P CB 0.575 32.278 31.700 0.005 0.000 0.923 74 M N 0.992 120.600 119.600 0.014 0.000 2.213 74 M HA -0.128 4.356 4.480 0.006 0.000 0.263 74 M C 0.932 177.256 176.300 0.040 0.000 1.062 74 M CA 1.717 57.035 55.300 0.031 0.000 1.105 74 M CB -1.127 31.494 32.600 0.035 0.000 1.385 74 M HN 0.386 nan 8.290 nan 0.000 0.417 75 D N 0.471 120.889 120.400 0.030 0.000 2.158 75 D HA -0.165 4.479 4.640 0.006 0.000 0.197 75 D C 1.976 178.298 176.300 0.037 0.000 0.995 75 D CA 1.059 55.079 54.000 0.033 0.000 0.846 75 D CB -0.069 40.745 40.800 0.022 0.000 0.941 75 D HN 0.260 nan 8.370 nan 0.000 0.456 76 I N 0.382 120.969 120.570 0.029 0.000 2.202 76 I HA -0.164 4.010 4.170 0.006 0.000 0.242 76 I C 2.444 178.579 176.117 0.030 0.000 1.091 76 I CA 0.688 62.004 61.300 0.026 0.000 1.368 76 I CB -0.696 37.313 38.000 0.016 0.000 1.058 76 I HN 0.068 nan 8.210 nan 0.000 0.410 77 L N -0.140 121.101 121.223 0.030 0.000 2.156 77 L HA -0.166 4.177 4.340 0.006 0.000 0.208 77 L C 2.572 179.467 176.870 0.043 0.000 1.095 77 L CA 0.831 55.689 54.840 0.029 0.000 0.770 77 L CB -0.393 41.681 42.059 0.025 0.000 0.914 77 L HN 0.190 nan 8.230 nan 0.000 0.439 78 L N -0.141 121.119 121.223 0.062 0.000 2.046 78 L HA -0.237 4.107 4.340 0.006 0.000 0.208 78 L C 2.658 179.588 176.870 0.100 0.000 1.077 78 L CA 1.336 56.225 54.840 0.082 0.000 0.747 78 L CB -0.393 41.726 42.059 0.100 0.000 0.896 78 L HN 0.202 nan 8.230 nan 0.000 0.432 79 K N 0.093 120.547 120.400 0.091 0.000 2.026 79 K HA -0.190 4.134 4.320 0.006 0.000 0.208 79 K C 1.741 178.391 176.600 0.084 0.000 1.048 79 K CA 1.618 57.972 56.287 0.112 0.000 0.929 79 K CB 0.001 32.547 32.500 0.077 0.000 0.713 79 K HN 0.180 nan 8.250 nan 0.000 0.439 80 D N -0.203 120.224 120.400 0.046 0.000 2.104 80 D HA -0.149 4.495 4.640 0.006 0.000 0.194 80 D C 1.824 178.128 176.300 0.008 0.000 0.994 80 D CA 1.851 55.861 54.000 0.017 0.000 0.830 80 D CB -0.544 40.261 40.800 0.008 0.000 0.959 80 D HN 0.298 nan 8.370 nan 0.000 0.452 81 T N -0.024 114.545 114.554 0.024 0.000 2.737 81 T HA -0.181 4.172 4.350 0.006 0.000 0.265 81 T C 1.834 176.557 174.700 0.039 0.000 1.038 81 T CA 0.914 63.019 62.100 0.009 0.000 1.144 81 T CB -0.537 68.330 68.868 -0.001 0.000 0.866 81 T HN 0.150 nan 8.240 nan 0.000 0.434 82 Y N 2.112 122.394 120.300 -0.031 0.000 2.181 82 Y HA -0.091 4.463 4.550 0.006 0.000 0.288 82 Y C 2.493 178.381 175.900 -0.020 0.000 1.146 82 Y CA 1.157 59.243 58.100 -0.024 0.000 1.164 82 Y CB -0.390 38.066 38.460 -0.007 0.000 0.982 82 Y HN 0.103 nan 8.280 nan 0.000 0.515 83 E N -0.026 120.056 120.200 -0.196 0.000 2.153 83 E HA -0.189 4.164 4.350 0.006 0.000 0.194 83 E C 2.345 178.816 176.600 -0.216 0.000 0.988 83 E CA 1.382 57.625 56.400 -0.262 0.000 0.811 83 E CB -0.184 29.458 29.700 -0.097 0.000 0.746 83 E HN 0.645 nan 8.360 nan 0.000 0.466 84 S N 1.003 116.618 115.700 -0.143 0.000 2.382 84 S HA -0.144 4.330 4.470 0.006 0.000 0.228 84 S C 1.553 176.070 174.600 -0.138 0.000 1.027 84 S CA 0.646 58.776 58.200 -0.116 0.000 0.991 84 S CB -0.871 62.278 63.200 -0.085 0.000 0.823 84 S HN 0.341 nan 8.310 nan 0.000 0.469 85 I N 1.184 121.656 120.570 -0.164 0.000 2.372 85 I HA 0.317 4.490 4.170 0.006 0.000 0.298 85 I C 0.926 176.940 176.117 -0.173 0.000 1.137 85 I CA -0.643 60.572 61.300 -0.141 0.000 1.314 85 I CB -0.129 37.819 38.000 -0.087 0.000 1.444 85 I HN -0.005 nan 8.210 nan 0.000 0.541 86 S N 4.923 120.550 115.700 -0.122 0.000 2.418 86 S HA -0.291 4.183 4.470 0.006 0.000 0.377 86 S C 0.953 175.489 174.600 -0.106 0.000 1.036 86 S CA 1.513 59.654 58.200 -0.099 0.000 2.111 86 S CB -0.239 62.933 63.200 -0.047 0.000 1.602 86 S HN 0.834 nan 8.310 nan 0.000 0.453 87 K N 0.000 120.366 120.400 -0.056 0.000 2.780 87 K HA 0.000 4.324 4.320 0.006 0.000 0.191 87 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 87 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543