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 3jtp_1_B DATA FIRST_RESID 7 DATA SEQUENCE KLQFVLRFGD FEDVISLSKL NVNGSKTTLY SFENRYYLYV DFCDMTDEEV DATA SEQUENCE ENQLSIMLEY ANESSISIHR LEEYGKLIIS EHALETIKKH FAS 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.544 176.600 -0.094 0.000 0.988 7 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 7 K CB 0.000 32.270 32.500 -0.383 0.000 1.064 8 L N 2.513 123.719 121.223 -0.028 0.000 2.817 8 L HA 0.207 4.547 4.340 -0.000 0.000 0.248 8 L C -0.022 177.012 176.870 0.273 0.000 1.133 8 L CA -0.016 54.979 54.840 0.258 0.000 0.935 8 L CB 0.824 42.997 42.059 0.190 0.000 1.266 8 L HN 0.443 nan 8.230 nan 0.000 0.535 9 Q N 0.218 119.973 119.800 -0.074 0.000 2.331 9 Q HA 0.589 4.928 4.340 -0.000 0.000 0.267 9 Q C -1.487 174.349 176.000 -0.273 0.000 1.006 9 Q CA -0.311 55.435 55.803 -0.094 0.000 0.818 9 Q CB 2.285 31.018 28.738 -0.010 0.000 1.276 9 Q HN -0.045 nan 8.270 nan 0.000 0.450 10 F N 0.201 120.112 119.950 -0.065 0.000 2.599 10 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 10 F C -0.481 175.371 175.800 0.086 0.000 1.076 10 F CA -1.238 56.795 58.000 0.055 0.000 0.937 10 F CB 1.834 40.901 39.000 0.112 0.000 1.282 10 F HN 0.161 nan 8.300 nan 0.000 0.460 11 V N 4.068 124.198 119.914 0.360 0.000 2.357 11 V HA 0.440 4.560 4.120 -0.000 0.000 0.284 11 V C -0.483 175.816 176.094 0.342 0.000 1.018 11 V CA -0.624 61.897 62.300 0.368 0.000 0.841 11 V CB 1.472 33.473 31.823 0.297 0.000 0.991 11 V HN 0.501 nan 8.190 nan 0.000 0.437 12 L N 6.303 127.732 121.223 0.343 0.000 2.313 12 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 12 L C 0.316 177.289 176.870 0.171 0.000 1.013 12 L CA -0.737 54.216 54.840 0.188 0.000 0.816 12 L CB 1.645 43.767 42.059 0.104 0.000 1.236 12 L HN 0.709 nan 8.230 nan 0.000 0.419 13 R N 2.135 122.613 120.500 -0.037 0.000 2.368 13 R HA 0.642 4.982 4.340 -0.000 0.000 0.302 13 R C -1.469 174.646 176.300 -0.309 0.000 1.002 13 R CA -0.437 55.510 56.100 -0.256 0.000 0.929 13 R CB 0.936 31.055 30.300 -0.302 0.000 1.073 13 R HN 0.250 nan 8.270 nan 0.000 0.464 14 F N 0.884 120.741 119.950 -0.155 0.000 2.458 14 F HA 0.366 4.893 4.527 -0.000 0.000 0.336 14 F C 1.448 177.251 175.800 0.006 0.000 1.114 14 F CA -0.696 57.293 58.000 -0.019 0.000 0.987 14 F CB 2.321 41.343 39.000 0.035 0.000 1.130 14 F HN 0.877 nan 8.300 nan 0.000 0.458 15 G N 1.137 110.031 108.800 0.155 0.000 2.422 15 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 15 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 15 G C -0.345 174.673 174.900 0.197 0.000 1.140 15 G CA 0.851 46.028 45.100 0.128 0.000 0.775 15 G HN 0.670 nan 8.290 nan 0.000 0.545 16 D N -2.916 117.625 120.400 0.236 0.000 2.655 16 D HA 0.191 4.831 4.640 -0.000 0.000 0.229 16 D C 0.364 176.720 176.300 0.093 0.000 1.229 16 D CA -1.254 52.881 54.000 0.226 0.000 0.807 16 D CB 0.227 41.116 40.800 0.148 0.000 1.514 16 D HN -0.150 nan 8.370 nan 0.000 0.444 17 F N 1.246 121.036 119.950 -0.265 0.000 2.147 17 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 17 F C 1.842 177.392 175.800 -0.417 0.000 1.084 17 F CA 1.788 59.378 58.000 -0.683 0.000 1.268 17 F CB -0.027 38.540 39.000 -0.722 0.000 1.009 17 F HN 0.358 nan 8.300 nan 0.000 0.486 18 E N -0.069 119.983 120.200 -0.246 0.000 2.204 18 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 18 E C 1.836 178.266 176.600 -0.284 0.000 0.990 18 E CA 1.297 57.535 56.400 -0.271 0.000 0.821 18 E CB -0.581 29.070 29.700 -0.081 0.000 0.750 18 E HN 0.501 nan 8.360 nan 0.000 0.477 19 D N 0.345 120.653 120.400 -0.153 0.000 2.183 19 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 19 D C 2.097 178.265 176.300 -0.220 0.000 0.969 19 D CA 0.455 54.435 54.000 -0.033 0.000 0.842 19 D CB 0.021 41.003 40.800 0.303 0.000 0.957 19 D HN 0.026 nan 8.370 nan 0.000 0.484 20 V N 1.315 120.919 119.914 -0.517 0.000 2.307 20 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 20 V C 2.538 178.217 176.094 -0.693 0.000 1.045 20 V CA 1.045 62.835 62.300 -0.851 0.000 1.024 20 V CB -0.358 30.830 31.823 -1.059 0.000 0.651 20 V HN 0.168 nan 8.190 nan 0.000 0.449 21 I N 0.172 120.261 120.570 -0.800 0.000 2.163 21 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 21 I C 2.640 178.513 176.117 -0.407 0.000 1.085 21 I CA 1.787 62.734 61.300 -0.588 0.000 1.347 21 I CB -0.583 37.072 38.000 -0.574 0.000 1.044 21 I HN 0.251 nan 8.210 nan 0.000 0.408 22 S N 0.866 116.296 115.700 -0.450 0.000 2.365 22 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 22 S C 2.033 176.297 174.600 -0.560 0.000 1.039 22 S CA 1.350 59.253 58.200 -0.494 0.000 1.033 22 S CB -0.476 62.317 63.200 -0.678 0.000 0.887 22 S HN 0.387 nan 8.310 nan 0.000 0.447 23 L N 1.672 122.513 121.223 -0.637 0.000 2.042 23 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 23 L C 2.656 179.415 176.870 -0.186 0.000 1.076 23 L CA 1.913 56.546 54.840 -0.345 0.000 0.749 23 L CB -0.740 41.253 42.059 -0.109 0.000 0.893 23 L HN 0.516 nan 8.230 nan 0.000 0.432 24 S N -0.807 114.763 115.700 -0.217 0.000 2.400 24 S HA -0.260 4.210 4.470 -0.000 0.000 0.232 24 S C 1.921 176.462 174.600 -0.098 0.000 1.025 24 S CA 1.191 59.308 58.200 -0.138 0.000 0.993 24 S CB -0.389 62.723 63.200 -0.147 0.000 0.808 24 S HN 0.418 nan 8.310 nan 0.000 0.478 25 K N 0.022 120.348 120.400 -0.123 0.000 2.209 25 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 25 K C 1.431 178.002 176.600 -0.049 0.000 1.048 25 K CA 0.727 56.966 56.287 -0.079 0.000 0.940 25 K CB -0.276 32.171 32.500 -0.089 0.000 0.729 25 K HN 0.282 nan 8.250 nan 0.000 0.451 26 L N 1.295 122.490 121.223 -0.047 0.000 2.551 26 L HA -0.019 4.321 4.340 -0.000 0.000 0.228 26 L C -0.002 176.871 176.870 0.006 0.000 1.153 26 L CA 0.952 55.791 54.840 -0.003 0.000 0.851 26 L CB -1.039 41.040 42.059 0.033 0.000 0.959 26 L HN 0.245 nan 8.230 nan 0.000 0.451 27 N N -0.464 118.232 118.700 -0.006 0.000 2.738 27 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 27 N C -0.354 175.166 175.510 0.017 0.000 1.047 27 N CA 0.425 53.476 53.050 0.002 0.000 0.707 27 N CB -1.276 37.212 38.487 0.002 0.000 0.937 27 N HN 0.001 nan 8.380 nan 0.000 0.545 28 V N 1.294 121.223 119.914 0.025 0.000 2.313 28 V HA 0.169 4.289 4.120 -0.000 0.000 0.252 28 V C 0.600 176.720 176.094 0.044 0.000 1.112 28 V CA -0.441 61.886 62.300 0.045 0.000 0.984 28 V CB 0.412 32.274 31.823 0.065 0.000 1.157 28 V HN 0.198 nan 8.190 nan 0.000 0.493 29 N N 2.879 121.605 118.700 0.043 0.000 2.443 29 N HA 0.720 5.460 4.740 -0.000 0.000 0.293 29 N C 0.966 176.507 175.510 0.052 0.000 1.159 29 N CA 0.475 53.547 53.050 0.036 0.000 0.904 29 N CB 2.182 40.684 38.487 0.024 0.000 1.214 29 N HN 0.623 nan 8.380 nan 0.000 0.513 30 G N -0.261 108.565 108.800 0.043 0.000 2.796 30 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.198 30 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.198 30 G C 0.165 175.092 174.900 0.045 0.000 1.062 30 G CA 0.274 45.407 45.100 0.055 0.000 0.752 30 G HN 0.768 nan 8.290 nan 0.000 0.487 31 S N 0.676 116.382 115.700 0.011 0.000 2.634 31 S HA 0.673 5.143 4.470 -0.000 0.000 0.261 31 S C 0.002 174.540 174.600 -0.104 0.000 1.271 31 S CA -0.033 58.106 58.200 -0.102 0.000 0.985 31 S CB 1.602 64.546 63.200 -0.427 0.000 0.968 31 S HN 0.478 nan 8.310 nan 0.000 0.568 32 K N 0.994 121.313 120.400 -0.134 0.000 2.156 32 K HA 0.490 4.810 4.320 -0.000 0.000 0.271 32 K C -0.521 176.003 176.600 -0.127 0.000 0.995 32 K CA -0.380 55.859 56.287 -0.079 0.000 0.890 32 K CB 1.463 33.945 32.500 -0.030 0.000 1.073 32 K HN 0.857 nan 8.250 nan 0.000 0.454 33 T N -1.119 113.397 114.554 -0.063 0.000 2.881 33 T HA 0.387 4.737 4.350 -0.000 0.000 0.290 33 T C -0.429 174.266 174.700 -0.008 0.000 1.000 33 T CA -0.816 61.256 62.100 -0.047 0.000 0.978 33 T CB 1.652 70.488 68.868 -0.053 0.000 0.997 33 T HN 0.285 nan 8.240 nan 0.000 0.443 34 T N 3.424 118.019 114.554 0.068 0.000 2.824 34 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 34 T C -0.949 173.751 174.700 -0.001 0.000 0.993 34 T CA -0.639 61.461 62.100 0.002 0.000 0.967 34 T CB 1.310 70.235 68.868 0.094 0.000 0.960 34 T HN 0.688 nan 8.240 nan 0.000 0.441 35 L N 4.465 125.602 121.223 -0.144 0.000 2.296 35 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 35 L C -1.633 175.144 176.870 -0.155 0.000 1.023 35 L CA -0.410 54.414 54.840 -0.028 0.000 0.812 35 L CB 0.408 42.469 42.059 0.003 0.000 1.223 35 L HN 0.615 nan 8.230 nan 0.000 0.421 36 Y N 1.803 122.223 120.300 0.201 0.000 2.549 36 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 36 Y C 0.315 176.365 175.900 0.250 0.000 1.053 36 Y CA -0.753 57.455 58.100 0.180 0.000 1.105 36 Y CB 2.153 40.688 38.460 0.124 0.000 1.258 36 Y HN 0.621 nan 8.280 nan 0.000 0.478 37 S N 1.467 117.346 115.700 0.298 0.000 2.501 37 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 37 S C -1.386 173.376 174.600 0.270 0.000 1.096 37 S CA -0.599 57.641 58.200 0.067 0.000 1.063 37 S CB 1.758 64.791 63.200 -0.279 0.000 1.042 37 S HN 0.555 nan 8.310 nan 0.000 0.494 38 F N 1.384 121.387 119.950 0.089 0.000 2.639 38 F HA 0.352 4.879 4.527 -0.000 0.000 0.326 38 F C -0.488 175.388 175.800 0.126 0.000 1.150 38 F CA -0.538 57.514 58.000 0.086 0.000 1.057 38 F CB 1.177 40.156 39.000 -0.036 0.000 1.300 38 F HN 0.816 nan 8.300 nan 0.000 0.486 39 E N 5.833 125.726 120.200 -0.511 0.000 2.197 39 E HA -0.299 4.051 4.350 -0.000 0.000 0.184 39 E C 0.098 176.582 176.600 -0.194 0.000 1.439 39 E CA 1.381 57.506 56.400 -0.458 0.000 0.688 39 E CB -0.843 28.408 29.700 -0.748 0.000 1.090 39 E HN 0.861 nan 8.360 nan 0.000 0.341 40 N N -1.845 116.773 118.700 -0.135 0.000 2.965 40 N HA -0.210 4.530 4.740 -0.000 0.000 0.232 40 N C 0.188 175.674 175.510 -0.040 0.000 0.913 40 N CA 1.843 54.849 53.050 -0.075 0.000 0.981 40 N CB -0.645 37.815 38.487 -0.046 0.000 1.077 40 N HN 0.457 nan 8.380 nan 0.000 0.589 41 R N -1.051 119.422 120.500 -0.045 0.000 2.912 41 R HA 0.607 4.947 4.340 -0.000 0.000 0.262 41 R C -0.927 175.309 176.300 -0.106 0.000 1.057 41 R CA -0.545 55.547 56.100 -0.013 0.000 0.981 41 R CB 1.153 31.416 30.300 -0.061 0.000 1.201 41 R HN -0.013 nan 8.270 nan 0.000 0.484 42 Y N 0.140 120.464 120.300 0.040 0.000 2.429 42 Y HA 0.421 4.970 4.550 -0.000 0.000 0.342 42 Y C -0.797 175.141 175.900 0.064 0.000 1.004 42 Y CA -0.544 57.650 58.100 0.157 0.000 1.075 42 Y CB 1.614 40.151 38.460 0.129 0.000 1.214 42 Y HN 0.387 nan 8.280 nan 0.000 0.455 43 Y N 2.670 123.250 120.300 0.466 0.000 2.391 43 Y HA 0.479 5.029 4.550 -0.000 0.000 0.341 43 Y C -0.665 175.502 175.900 0.445 0.000 0.965 43 Y CA -0.876 57.503 58.100 0.465 0.000 1.067 43 Y CB 1.537 40.202 38.460 0.342 0.000 1.199 43 Y HN 0.337 nan 8.280 nan 0.000 0.450 44 L N 4.143 125.720 121.223 0.591 0.000 2.282 44 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 44 L C -1.074 176.062 176.870 0.443 0.000 1.033 44 L CA -0.940 54.156 54.840 0.428 0.000 0.807 44 L CB 1.024 43.310 42.059 0.379 0.000 1.209 44 L HN 0.660 nan 8.230 nan 0.000 0.423 45 Y N 4.677 125.147 120.300 0.283 0.000 2.383 45 Y HA 0.397 4.947 4.550 -0.000 0.000 0.344 45 Y C -0.582 175.387 175.900 0.115 0.000 0.986 45 Y CA -0.595 57.635 58.100 0.217 0.000 1.175 45 Y CB 1.045 39.652 38.460 0.244 0.000 1.152 45 Y HN 0.198 nan 8.280 nan 0.000 0.511 46 V N 6.636 126.315 119.914 -0.392 0.000 2.370 46 V HA 0.240 4.359 4.120 -0.000 0.000 0.283 46 V C -0.660 175.065 176.094 -0.616 0.000 1.023 46 V CA -0.799 61.227 62.300 -0.457 0.000 0.857 46 V CB 1.400 32.992 31.823 -0.386 0.000 0.985 46 V HN 0.691 nan 8.190 nan 0.000 0.443 47 D N 3.545 123.624 120.400 -0.535 0.000 2.414 47 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 47 D C -0.296 175.864 176.300 -0.233 0.000 1.070 47 D CA -0.498 53.317 54.000 -0.309 0.000 0.839 47 D CB 1.291 41.996 40.800 -0.158 0.000 1.079 47 D HN 0.355 nan 8.370 nan 0.000 0.521 48 F N 2.593 122.567 119.950 0.040 0.000 2.713 48 F HA 0.081 4.608 4.527 -0.000 0.000 0.294 48 F C 2.275 178.102 175.800 0.046 0.000 1.152 48 F CA -0.605 57.426 58.000 0.052 0.000 1.385 48 F CB -0.668 38.388 39.000 0.093 0.000 0.981 48 F HN 0.542 nan 8.300 nan 0.000 0.514 49 C N -1.107 118.286 119.300 0.155 0.000 2.353 49 C HA -0.290 4.170 4.460 -0.000 0.000 0.272 49 C C 1.433 176.489 174.990 0.110 0.000 1.165 49 C CA 1.392 60.479 59.018 0.116 0.000 1.786 49 C CB -0.903 26.883 27.740 0.077 0.000 2.071 49 C HN 0.456 nan 8.230 nan 0.000 0.451 50 D N 0.276 120.739 120.400 0.105 0.000 2.895 50 D HA 0.399 5.039 4.640 -0.000 0.000 0.258 50 D C -0.193 176.161 176.300 0.090 0.000 1.311 50 D CA 0.201 54.251 54.000 0.083 0.000 0.843 50 D CB 0.306 41.143 40.800 0.063 0.000 1.055 50 D HN 0.525 nan 8.370 nan 0.000 0.486 51 M N 0.872 120.542 119.600 0.116 0.000 2.456 51 M HA 0.159 4.639 4.480 -0.000 0.000 0.324 51 M C 0.334 176.663 176.300 0.048 0.000 1.124 51 M CA -0.405 54.956 55.300 0.103 0.000 0.959 51 M CB 2.043 34.754 32.600 0.186 0.000 1.692 51 M HN -0.093 nan 8.290 nan 0.000 0.444 52 T N -1.236 113.328 114.554 0.017 0.000 2.828 52 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 52 T C 0.567 175.247 174.700 -0.034 0.000 1.019 52 T CA -0.639 61.460 62.100 -0.002 0.000 1.031 52 T CB 0.511 69.377 68.868 -0.003 0.000 1.001 52 T HN 0.649 nan 8.240 nan 0.000 0.531 53 D N 0.194 120.577 120.400 -0.028 0.000 2.182 53 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 53 D C 1.841 178.099 176.300 -0.070 0.000 0.986 53 D CA 1.220 55.193 54.000 -0.045 0.000 0.847 53 D CB -0.154 40.633 40.800 -0.022 0.000 0.942 53 D HN 0.781 nan 8.370 nan 0.000 0.467 54 E N 1.194 121.362 120.200 -0.053 0.000 2.047 54 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 54 E C 1.809 178.362 176.600 -0.079 0.000 0.987 54 E CA 1.102 57.468 56.400 -0.056 0.000 0.799 54 E CB -0.029 29.651 29.700 -0.033 0.000 0.752 54 E HN 0.315 nan 8.360 nan 0.000 0.449 55 E N -0.288 119.868 120.200 -0.073 0.000 2.077 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 55 E C 2.193 178.683 176.600 -0.184 0.000 0.989 55 E CA 1.375 57.728 56.400 -0.078 0.000 0.800 55 E CB -0.091 29.592 29.700 -0.027 0.000 0.746 55 E HN 0.120 nan 8.360 nan 0.000 0.452 56 V N 1.606 121.338 119.914 -0.303 0.000 2.255 56 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 56 V C 2.155 177.948 176.094 -0.502 0.000 1.051 56 V CA 2.143 64.036 62.300 -0.679 0.000 1.018 56 V CB -0.539 30.930 31.823 -0.591 0.000 0.641 56 V HN 0.233 nan 8.190 nan 0.000 0.445 57 E N 0.166 120.204 120.200 -0.270 0.000 2.085 57 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 57 E C 2.073 178.580 176.600 -0.154 0.000 0.994 57 E CA 1.789 58.080 56.400 -0.182 0.000 0.801 57 E CB -0.263 29.375 29.700 -0.104 0.000 0.743 57 E HN 0.719 nan 8.360 nan 0.000 0.453 58 N N 0.030 118.654 118.700 -0.126 0.000 2.188 58 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 58 N C 1.841 177.313 175.510 -0.064 0.000 1.018 58 N CA 0.758 53.761 53.050 -0.078 0.000 0.858 58 N CB 0.061 38.517 38.487 -0.051 0.000 0.989 58 N HN 0.165 nan 8.380 nan 0.000 0.426 59 Q N 0.221 119.972 119.800 -0.082 0.000 2.187 59 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 59 Q C 1.928 177.926 176.000 -0.004 0.000 0.957 59 Q CA 0.579 56.385 55.803 0.006 0.000 0.857 59 Q CB 0.002 28.819 28.738 0.132 0.000 0.929 59 Q HN 0.284 nan 8.270 nan 0.000 0.453 60 L N 1.137 122.278 121.223 -0.138 0.000 2.017 60 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 60 L C 2.501 179.310 176.870 -0.101 0.000 1.073 60 L CA 2.214 56.951 54.840 -0.171 0.000 0.745 60 L CB -0.717 41.135 42.059 -0.346 0.000 0.894 60 L HN 0.211 nan 8.230 nan 0.000 0.432 61 S N -1.115 114.531 115.700 -0.089 0.000 2.399 61 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 61 S C 2.052 176.624 174.600 -0.046 0.000 1.022 61 S CA 1.447 59.607 58.200 -0.067 0.000 0.983 61 S CB -0.851 62.313 63.200 -0.059 0.000 0.803 61 S HN 0.482 nan 8.310 nan 0.000 0.480 62 I N 1.091 121.652 120.570 -0.015 0.000 2.233 62 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 62 I C 2.810 178.968 176.117 0.070 0.000 1.093 62 I CA 1.392 62.708 61.300 0.026 0.000 1.380 62 I CB -0.382 37.653 38.000 0.058 0.000 1.067 62 I HN 0.296 nan 8.210 nan 0.000 0.413 63 M N 0.225 119.869 119.600 0.074 0.000 2.149 63 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 63 M C 2.074 178.388 176.300 0.024 0.000 1.064 63 M CA 1.752 57.118 55.300 0.110 0.000 1.102 63 M CB -0.343 32.311 32.600 0.090 0.000 1.369 63 M HN 0.253 nan 8.290 nan 0.000 0.408 64 L N -0.320 120.872 121.223 -0.051 0.000 2.622 64 L HA -0.096 4.244 4.340 -0.000 0.000 0.233 64 L C 1.734 178.516 176.870 -0.147 0.000 1.156 64 L CA 0.451 55.227 54.840 -0.107 0.000 0.866 64 L CB -0.503 41.501 42.059 -0.092 0.000 0.980 64 L HN 0.352 nan 8.230 nan 0.000 0.448 65 E N -0.876 119.213 120.200 -0.186 0.000 2.442 65 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 65 E C 0.879 177.151 176.600 -0.547 0.000 1.030 65 E CA 0.716 56.891 56.400 -0.376 0.000 0.869 65 E CB 0.332 29.732 29.700 -0.502 0.000 0.857 65 E HN 0.529 nan 8.360 nan 0.000 0.505 66 Y N -0.681 119.571 120.300 -0.080 0.000 2.453 66 Y HA 0.399 4.949 4.550 -0.000 0.000 0.247 66 Y C 0.474 176.190 175.900 -0.307 0.000 1.124 66 Y CA -0.244 57.817 58.100 -0.065 0.000 1.243 66 Y CB 1.217 39.745 38.460 0.113 0.000 1.213 66 Y HN -0.105 nan 8.280 nan 0.000 0.523 67 A N -0.257 122.346 122.820 -0.361 0.000 2.594 67 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 67 A C -1.266 176.118 177.584 -0.334 0.000 1.105 67 A CA -0.885 50.753 52.037 -0.666 0.000 0.694 67 A CB 1.249 19.387 19.000 -1.438 0.000 1.291 67 A HN 0.046 nan 8.150 nan 0.000 0.410 68 N N 0.888 119.431 118.700 -0.262 0.000 2.361 68 N HA 0.299 5.039 4.740 -0.000 0.000 0.302 68 N C -0.809 174.670 175.510 -0.051 0.000 1.074 68 N CA -0.450 52.529 53.050 -0.119 0.000 0.850 68 N CB 2.112 40.558 38.487 -0.069 0.000 1.228 68 N HN 0.839 nan 8.380 nan 0.000 0.491 69 E N 0.515 120.722 120.200 0.011 0.000 2.465 69 E HA 0.014 4.364 4.350 -0.000 0.000 0.260 69 E C -0.579 176.086 176.600 0.109 0.000 0.980 69 E CA 0.277 56.736 56.400 0.098 0.000 0.927 69 E CB 0.536 30.318 29.700 0.137 0.000 0.934 69 E HN 0.390 nan 8.360 nan 0.000 0.459 70 S N 2.699 118.496 115.700 0.161 0.000 2.578 70 S HA 0.268 4.738 4.470 -0.000 0.000 0.301 70 S C 0.384 175.074 174.600 0.150 0.000 1.091 70 S CA -0.632 57.676 58.200 0.179 0.000 1.032 70 S CB 1.865 65.244 63.200 0.299 0.000 1.064 70 S HN 0.453 nan 8.310 nan 0.000 0.508 71 S N 2.428 118.200 115.700 0.121 0.000 2.556 71 S HA 0.310 4.780 4.470 -0.000 0.000 0.216 71 S C 0.491 175.126 174.600 0.059 0.000 0.970 71 S CA -0.359 57.888 58.200 0.080 0.000 0.912 71 S CB -0.262 62.976 63.200 0.063 0.000 0.790 71 S HN 0.644 nan 8.310 nan 0.000 0.504 72 I N 3.091 123.707 120.570 0.078 0.000 2.668 72 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 72 I C 1.027 177.099 176.117 -0.076 0.000 1.168 72 I CA 0.204 61.498 61.300 -0.010 0.000 1.424 72 I CB 0.031 37.989 38.000 -0.070 0.000 1.377 72 I HN 0.175 nan 8.210 nan 0.000 0.560 73 S N 5.506 121.138 115.700 -0.114 0.000 2.576 73 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 73 S C 1.151 175.574 174.600 -0.295 0.000 1.339 73 S CA -0.493 57.618 58.200 -0.148 0.000 1.039 73 S CB 0.720 63.876 63.200 -0.074 0.000 0.902 73 S HN 0.484 nan 8.310 nan 0.000 0.516 74 I N 3.354 123.683 120.570 -0.401 0.000 2.454 74 I HA -0.056 4.114 4.170 -0.000 0.000 0.254 74 I C 1.740 177.497 176.117 -0.599 0.000 1.156 74 I CA 1.764 62.717 61.300 -0.579 0.000 1.433 74 I CB -0.619 36.948 38.000 -0.722 0.000 1.082 74 I HN 0.898 nan 8.210 nan 0.000 0.432 75 H N -0.704 118.214 119.070 -0.254 0.000 2.428 75 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 75 H C 2.288 177.470 175.328 -0.244 0.000 1.062 75 H CA 1.372 57.287 56.048 -0.222 0.000 1.350 75 H CB -0.208 29.469 29.762 -0.143 0.000 1.403 75 H HN 0.259 nan 8.280 nan 0.000 0.533 76 R N 1.177 121.572 120.500 -0.174 0.000 2.081 76 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 76 R C 1.866 177.878 176.300 -0.480 0.000 1.131 76 R CA 1.108 57.071 56.100 -0.229 0.000 0.960 76 R CB -0.364 29.774 30.300 -0.270 0.000 0.856 76 R HN 0.290 nan 8.270 nan 0.000 0.436 77 L N 0.353 121.171 121.223 -0.675 0.000 2.046 77 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 77 L C 2.370 178.819 176.870 -0.702 0.000 1.077 77 L CA 1.717 56.020 54.840 -0.895 0.000 0.747 77 L CB -0.448 40.883 42.059 -1.214 0.000 0.896 77 L HN 0.368 nan 8.230 nan 0.000 0.432 78 E N -0.083 119.791 120.200 -0.543 0.000 2.077 78 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 78 E C 2.058 178.518 176.600 -0.234 0.000 0.989 78 E CA 1.365 57.605 56.400 -0.267 0.000 0.800 78 E CB 0.052 29.644 29.700 -0.180 0.000 0.746 78 E HN 0.529 nan 8.360 nan 0.000 0.452 79 E N -0.870 119.129 120.200 -0.335 0.000 2.122 79 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 79 E C 0.888 177.042 176.600 -0.743 0.000 0.977 79 E CA 0.791 56.855 56.400 -0.561 0.000 0.820 79 E CB 0.243 29.525 29.700 -0.697 0.000 0.770 79 E HN 0.309 nan 8.360 nan 0.000 0.462 80 Y N -0.840 119.360 120.300 -0.168 0.000 2.471 80 Y HA 0.314 4.864 4.550 -0.000 0.000 0.249 80 Y C 1.008 176.904 175.900 -0.007 0.000 1.116 80 Y CA -0.283 57.772 58.100 -0.075 0.000 1.240 80 Y CB 0.877 39.314 38.460 -0.038 0.000 1.251 80 Y HN -0.082 nan 8.280 nan 0.000 0.527 81 G N 0.624 109.406 108.800 -0.030 0.000 2.528 81 G HA2 0.388 4.348 3.960 -0.000 0.000 0.289 81 G HA3 0.388 4.348 3.960 -0.000 0.000 0.289 81 G C -0.956 174.048 174.900 0.173 0.000 1.192 81 G CA -0.601 44.566 45.100 0.110 0.000 0.921 81 G HN -0.040 nan 8.290 nan 0.000 0.512 82 K N 0.236 120.760 120.400 0.208 0.000 2.253 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.277 82 K C -0.520 176.177 176.600 0.162 0.000 1.053 82 K CA -0.749 55.625 56.287 0.145 0.000 0.892 82 K CB 0.990 33.546 32.500 0.092 0.000 1.102 82 K HN 0.287 nan 8.250 nan 0.000 0.469 83 L N 6.458 127.738 121.223 0.095 0.000 2.360 83 L HA 0.280 4.620 4.340 -0.000 0.000 0.276 83 L C 0.138 176.946 176.870 -0.105 0.000 1.121 83 L CA 0.582 55.359 54.840 -0.104 0.000 0.845 83 L CB 0.238 42.226 42.059 -0.118 0.000 1.143 83 L HN 0.904 nan 8.230 nan 0.000 0.452 84 I N 4.634 125.114 120.570 -0.150 0.000 2.900 84 I HA 0.157 4.327 4.170 -0.000 0.000 0.251 84 I C -0.069 175.994 176.117 -0.090 0.000 1.102 84 I CA 0.161 61.423 61.300 -0.064 0.000 1.457 84 I CB 0.191 38.200 38.000 0.015 0.000 1.285 84 I HN 0.398 nan 8.210 nan 0.000 0.459 85 I N 1.087 121.571 120.570 -0.144 0.000 2.569 85 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 85 I C -0.359 175.599 176.117 -0.266 0.000 1.088 85 I CA -0.476 60.719 61.300 -0.175 0.000 1.047 85 I CB 1.604 39.530 38.000 -0.124 0.000 1.237 85 I HN 0.076 nan 8.210 nan 0.000 0.421 86 S N 4.038 119.563 115.700 -0.291 0.000 2.525 86 S HA 0.553 5.023 4.470 -0.000 0.000 0.290 86 S C 0.442 174.853 174.600 -0.316 0.000 1.152 86 S CA -0.370 57.676 58.200 -0.256 0.000 1.072 86 S CB 2.391 65.490 63.200 -0.167 0.000 1.027 86 S HN 0.731 nan 8.310 nan 0.000 0.500 87 E N 0.395 120.499 120.200 -0.160 0.000 5.150 87 E HA -0.348 4.002 4.350 -0.000 0.000 0.167 87 E C 0.065 176.640 176.600 -0.042 0.000 1.196 87 E CA 2.437 58.792 56.400 -0.074 0.000 2.189 87 E CB -1.579 28.116 29.700 -0.009 0.000 1.820 87 E HN 1.142 nan 8.360 nan 0.000 0.420 88 H N -1.269 117.804 119.070 0.004 0.000 2.534 88 H HA 0.773 5.329 4.556 -0.000 0.000 0.250 88 H C 0.965 176.296 175.328 0.005 0.000 1.256 88 H CA 0.349 56.399 56.048 0.003 0.000 1.000 88 H CB 0.562 30.331 29.762 0.011 0.000 1.801 88 H HN 0.281 nan 8.280 nan 0.000 0.569 89 A N 1.048 123.845 122.820 -0.039 0.000 1.873 89 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 89 A C 2.013 179.609 177.584 0.020 0.000 1.186 89 A CA 1.227 53.247 52.037 -0.029 0.000 0.616 89 A CB -0.512 18.447 19.000 -0.068 0.000 0.823 89 A HN 0.526 nan 8.150 nan 0.000 0.442 90 L N -0.828 120.395 121.223 -0.001 0.000 2.093 90 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 90 L C 2.529 179.410 176.870 0.020 0.000 1.085 90 L CA 1.487 56.313 54.840 -0.023 0.000 0.755 90 L CB -0.568 41.469 42.059 -0.037 0.000 0.904 90 L HN 0.369 nan 8.230 nan 0.000 0.435 91 E N -0.422 119.813 120.200 0.059 0.000 2.110 91 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 91 E C 2.115 178.768 176.600 0.089 0.000 0.988 91 E CA 1.740 58.175 56.400 0.058 0.000 0.804 91 E CB -0.287 29.446 29.700 0.054 0.000 0.745 91 E HN 0.352 nan 8.360 nan 0.000 0.458 92 T N 1.069 115.730 114.554 0.180 0.000 2.770 92 T HA -0.056 4.293 4.350 -0.000 0.000 0.263 92 T C 1.748 176.635 174.700 0.312 0.000 1.039 92 T CA 0.653 62.910 62.100 0.263 0.000 1.142 92 T CB -0.086 68.999 68.868 0.361 0.000 0.868 92 T HN 0.025 nan 8.240 nan 0.000 0.435 93 I N 1.826 122.534 120.570 0.231 0.000 2.151 93 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 93 I C 2.429 178.678 176.117 0.219 0.000 1.080 93 I CA 1.574 63.020 61.300 0.244 0.000 1.339 93 I CB -1.070 36.902 38.000 -0.047 0.000 1.039 93 I HN 0.296 nan 8.210 nan 0.000 0.409 94 K N 1.396 121.844 120.400 0.079 0.000 2.009 94 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 94 K C 2.256 178.875 176.600 0.032 0.000 1.049 94 K CA 2.078 58.385 56.287 0.034 0.000 0.929 94 K CB -0.150 32.346 32.500 -0.006 0.000 0.714 94 K HN 0.168 nan 8.250 nan 0.000 0.440 95 K N -0.300 120.099 120.400 -0.002 0.000 2.044 95 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 95 K C 2.028 178.497 176.600 -0.219 0.000 1.049 95 K CA 1.935 58.136 56.287 -0.143 0.000 0.927 95 K CB -0.158 32.192 32.500 -0.250 0.000 0.713 95 K HN 0.402 nan 8.250 nan 0.000 0.443 96 H N -1.809 117.270 119.070 0.014 0.000 2.415 96 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 96 H C 1.584 176.730 175.328 -0.302 0.000 1.048 96 H CA 1.310 57.263 56.048 -0.158 0.000 1.365 96 H CB 0.191 29.826 29.762 -0.210 0.000 1.421 96 H HN 0.249 nan 8.280 nan 0.000 0.533 97 F N 0.288 120.291 119.950 0.088 0.000 2.694 97 F HA 0.357 4.884 4.527 -0.000 0.000 0.292 97 F C 1.388 177.169 175.800 -0.031 0.000 1.121 97 F CA -0.100 57.919 58.000 0.032 0.000 1.352 97 F CB 0.527 39.527 39.000 0.000 0.000 1.107 97 F HN -0.077 nan 8.300 nan 0.000 0.597 98 A N 0.425 123.314 122.820 0.114 0.000 2.366 98 A HA 0.593 4.913 4.320 -0.000 0.000 0.272 98 A C 0.556 178.143 177.584 0.004 0.000 1.135 98 A CA 0.021 52.076 52.037 0.029 0.000 0.804 98 A CB 0.057 19.053 19.000 -0.007 0.000 1.064 98 A HN 0.265 nan 8.150 nan 0.000 0.499 99 S N 0.000 115.699 115.700 -0.002 0.000 2.498 99 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 99 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 99 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517