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 1eym_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKMDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.618 174.900 -0.470 0.000 0.946 1 G CA 0.000 44.410 45.100 -1.151 0.000 0.502 2 V N 0.359 120.111 119.914 -0.269 0.000 2.628 2 V HA 0.776 4.896 4.120 0.000 0.000 0.306 2 V C -1.169 174.903 176.094 -0.037 0.000 1.045 2 V CA -0.492 61.771 62.300 -0.061 0.000 0.905 2 V CB 1.636 33.492 31.823 0.056 0.000 0.997 2 V HN 0.722 nan 8.190 nan 0.000 0.436 3 Q N 4.733 124.527 119.800 -0.011 0.000 2.341 3 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 3 Q C -1.201 174.816 176.000 0.029 0.000 1.013 3 Q CA -0.586 55.219 55.803 0.003 0.000 0.798 3 Q CB 2.344 31.080 28.738 -0.003 0.000 1.253 3 Q HN 0.651 nan 8.270 nan 0.000 0.457 4 V N 2.977 122.917 119.914 0.043 0.000 2.364 4 V HA 0.228 4.348 4.120 0.000 0.000 0.272 4 V C -0.191 175.935 176.094 0.053 0.000 1.036 4 V CA -0.393 61.943 62.300 0.061 0.000 0.880 4 V CB 1.034 32.908 31.823 0.085 0.000 0.991 4 V HN 0.739 nan 8.190 nan 0.000 0.460 5 E N 2.715 122.946 120.200 0.051 0.000 2.182 5 E HA 0.307 4.657 4.350 0.000 0.000 0.258 5 E C -0.586 176.042 176.600 0.047 0.000 0.879 5 E CA -0.545 55.881 56.400 0.043 0.000 0.754 5 E CB 1.655 31.375 29.700 0.033 0.000 1.162 5 E HN 0.599 nan 8.360 nan 0.000 0.419 6 T N 3.594 118.177 114.554 0.048 0.000 2.817 6 T HA 0.093 4.443 4.350 0.000 0.000 0.295 6 T C 1.298 176.020 174.700 0.037 0.000 0.958 6 T CA 0.388 62.516 62.100 0.047 0.000 1.157 6 T CB 0.284 69.180 68.868 0.047 0.000 0.898 6 T HN 0.429 nan 8.240 nan 0.000 0.536 7 I N 1.653 122.245 120.570 0.037 0.000 3.081 7 I HA 0.119 4.289 4.170 0.000 0.000 0.274 7 I C 1.209 177.342 176.117 0.026 0.000 1.178 7 I CA 0.340 61.657 61.300 0.029 0.000 1.460 7 I CB 0.450 38.468 38.000 0.030 0.000 1.137 7 I HN 0.475 nan 8.210 nan 0.000 0.443 8 S N 1.120 116.838 115.700 0.030 0.000 2.603 8 S HA 0.388 4.858 4.470 0.000 0.000 0.274 8 S C -2.744 171.870 174.600 0.024 0.000 1.168 8 S CA -1.233 56.982 58.200 0.025 0.000 0.963 8 S CB 1.691 64.905 63.200 0.024 0.000 1.078 8 S HN -0.166 nan 8.310 nan 0.000 0.477 9 P HA 0.368 nan 4.420 nan 0.000 0.274 9 P C 0.214 177.511 177.300 -0.005 0.000 1.237 9 P CA -0.066 63.041 63.100 0.011 0.000 0.793 9 P CB 0.690 32.398 31.700 0.013 0.000 0.977 10 G N 0.857 109.640 108.800 -0.029 0.000 2.828 10 G HA2 0.273 4.233 3.960 0.000 0.000 0.244 10 G HA3 0.273 4.233 3.960 0.000 0.000 0.244 10 G C 0.354 175.216 174.900 -0.063 0.000 1.365 10 G CA -0.371 44.693 45.100 -0.060 0.000 1.041 10 G HN 0.470 nan 8.290 nan 0.000 0.560 11 D N -1.910 118.438 120.400 -0.087 0.000 2.312 11 D HA 0.158 4.798 4.640 0.000 0.000 0.211 11 D C 1.667 177.934 176.300 -0.055 0.000 0.964 11 D CA 0.993 54.956 54.000 -0.061 0.000 0.877 11 D CB -0.381 40.385 40.800 -0.057 0.000 0.924 11 D HN 1.234 nan 8.370 nan 0.000 0.515 12 G N 0.989 109.720 108.800 -0.116 0.000 2.198 12 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 12 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 12 G C 0.779 175.729 174.900 0.084 0.000 1.042 12 G CA 0.638 45.715 45.100 -0.037 0.000 0.791 12 G HN 0.696 nan 8.290 nan 0.000 0.502 13 R N -3.339 117.144 120.500 -0.029 0.000 2.771 13 R HA 0.110 4.450 4.340 0.000 0.000 0.177 13 R C 0.238 176.610 176.300 0.121 0.000 0.937 13 R CA 0.506 56.696 56.100 0.150 0.000 1.536 13 R CB -0.111 30.240 30.300 0.085 0.000 1.696 13 R HN 0.219 nan 8.270 nan 0.000 0.550 14 T N 2.753 117.248 114.554 -0.099 0.000 3.364 14 T HA 0.392 4.742 4.350 0.000 0.000 0.323 14 T C -0.928 173.660 174.700 -0.185 0.000 1.323 14 T CA -0.104 61.951 62.100 -0.076 0.000 1.073 14 T CB -0.376 68.439 68.868 -0.088 0.000 1.150 14 T HN -0.010 nan 8.240 nan 0.000 0.727 15 F N 2.776 122.727 119.950 0.001 0.000 2.399 15 F HA 0.438 4.965 4.527 -0.000 0.000 0.328 15 F C -1.908 173.886 175.800 -0.010 0.000 1.084 15 F CA -2.770 55.233 58.000 0.004 0.000 1.053 15 F CB 0.688 39.695 39.000 0.011 0.000 1.209 15 F HN 0.229 nan 8.300 nan 0.000 0.502 16 P HA 0.117 nan 4.420 nan 0.000 0.271 16 P C -1.124 176.213 177.300 0.061 0.000 1.218 16 P CA -0.211 62.923 63.100 0.057 0.000 0.780 16 P CB 0.606 32.323 31.700 0.028 0.000 0.901 17 K N 2.338 122.745 120.400 0.012 0.000 2.375 17 K HA 0.374 4.694 4.320 0.000 0.000 0.249 17 K C -0.061 176.528 176.600 -0.018 0.000 0.942 17 K CA -0.878 55.413 56.287 0.007 0.000 0.806 17 K CB 1.897 34.400 32.500 0.006 0.000 1.227 17 K HN 0.350 nan 8.250 nan 0.000 0.430 18 R N 0.150 120.642 120.500 -0.013 0.000 2.504 18 R HA 0.091 4.431 4.340 0.000 0.000 0.291 18 R C 1.042 177.322 176.300 -0.033 0.000 0.974 18 R CA 1.570 57.657 56.100 -0.021 0.000 1.077 18 R CB -0.221 30.070 30.300 -0.014 0.000 0.926 18 R HN 1.003 nan 8.270 nan 0.000 0.407 19 G N 1.794 110.566 108.800 -0.047 0.000 2.313 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 19 G C 0.205 175.059 174.900 -0.077 0.000 1.023 19 G CA -0.386 44.682 45.100 -0.053 0.000 0.626 19 G HN 0.567 nan 8.290 nan 0.000 0.503 20 Q N 0.952 120.701 119.800 -0.086 0.000 2.454 20 Q HA 0.481 4.821 4.340 0.000 0.000 0.247 20 Q C -0.296 175.596 176.000 -0.179 0.000 1.028 20 Q CA 0.709 56.445 55.803 -0.113 0.000 0.910 20 Q CB 0.541 29.219 28.738 -0.101 0.000 1.276 20 Q HN 0.237 nan 8.270 nan 0.000 0.489 21 T N 1.743 116.178 114.554 -0.198 0.000 2.743 21 T HA 0.235 4.585 4.350 0.000 0.000 0.292 21 T C -0.569 173.916 174.700 -0.359 0.000 0.972 21 T CA -0.518 61.412 62.100 -0.284 0.000 0.967 21 T CB 0.169 68.908 68.868 -0.216 0.000 0.926 21 T HN 0.555 nan 8.240 nan 0.000 0.459 22 C N 4.444 123.377 119.300 -0.613 0.000 2.482 22 C HA 0.439 4.899 4.460 0.000 0.000 0.378 22 C C 0.677 175.373 174.990 -0.490 0.000 1.284 22 C CA -1.002 57.635 59.018 -0.636 0.000 1.826 22 C CB -0.886 26.189 27.740 -1.109 0.000 2.473 22 C HN 0.615 nan 8.230 nan 0.000 0.562 23 V N 5.962 125.730 119.914 -0.243 0.000 2.350 23 V HA 0.607 4.727 4.120 0.000 0.000 0.276 23 V C 0.231 176.325 176.094 -0.001 0.000 1.028 23 V CA -0.049 62.174 62.300 -0.128 0.000 0.860 23 V CB 0.988 32.748 31.823 -0.104 0.000 0.990 23 V HN 0.811 nan 8.190 nan 0.000 0.453 24 V N 1.767 121.762 119.914 0.134 0.000 3.160 24 V HA 0.709 4.829 4.120 0.000 0.000 0.310 24 V C -1.149 175.159 176.094 0.355 0.000 1.181 24 V CA -0.783 61.706 62.300 0.315 0.000 1.047 24 V CB 2.587 34.772 31.823 0.603 0.000 1.068 24 V HN 0.740 nan 8.190 nan 0.000 0.441 25 H N 1.733 121.019 119.070 0.360 0.000 2.658 25 H HA 0.697 5.253 4.556 0.000 0.000 0.337 25 H C -1.319 174.178 175.328 0.283 0.000 1.009 25 H CA -0.372 55.819 56.048 0.239 0.000 1.231 25 H CB 1.475 31.305 29.762 0.113 0.000 1.508 25 H HN 0.891 nan 8.280 nan 0.000 0.517 26 Y N 0.343 120.890 120.300 0.411 0.000 2.662 26 Y HA 0.754 5.304 4.550 -0.000 0.000 0.335 26 Y C -0.929 175.005 175.900 0.057 0.000 1.066 26 Y CA -1.056 57.180 58.100 0.226 0.000 1.116 26 Y CB 1.442 40.073 38.460 0.285 0.000 1.308 26 Y HN 0.323 nan 8.280 nan 0.000 0.502 27 T N 1.565 116.136 114.554 0.028 0.000 3.355 27 T HA 0.482 4.832 4.350 0.000 0.000 0.324 27 T C -0.462 174.060 174.700 -0.297 0.000 0.932 27 T CA -0.514 61.503 62.100 -0.139 0.000 1.032 27 T CB 0.637 69.417 68.868 -0.147 0.000 1.027 27 T HN 1.148 nan 8.240 nan 0.000 0.456 28 G N 3.838 112.355 108.800 -0.472 0.000 2.356 28 G HA2 0.740 4.700 3.960 0.000 0.000 0.298 28 G HA3 0.740 4.700 3.960 0.000 0.000 0.298 28 G C -0.274 174.241 174.900 -0.642 0.000 1.145 28 G CA -0.647 43.705 45.100 -1.246 0.000 0.850 28 G HN 0.734 nan 8.290 nan 0.000 0.487 29 M N 1.688 120.951 119.600 -0.561 0.000 2.644 29 M HA 0.532 5.012 4.480 0.000 0.000 0.273 29 M C -1.426 174.787 176.300 -0.144 0.000 1.253 29 M CA -1.084 54.061 55.300 -0.258 0.000 0.852 29 M CB 1.400 33.892 32.600 -0.179 0.000 1.708 29 M HN 0.144 nan 8.290 nan 0.000 0.471 30 L N 1.631 122.809 121.223 -0.076 0.000 2.475 30 L HA 0.220 4.560 4.340 0.000 0.000 0.250 30 L C 1.818 178.686 176.870 -0.003 0.000 1.224 30 L CA 0.642 55.471 54.840 -0.017 0.000 0.821 30 L CB -0.167 41.884 42.059 -0.013 0.000 1.141 30 L HN 1.063 nan 8.230 nan 0.000 0.494 31 E N 0.494 120.707 120.200 0.021 0.000 2.130 31 E HA -0.262 4.088 4.350 0.000 0.000 0.196 31 E C 0.945 177.549 176.600 0.006 0.000 0.998 31 E CA 1.761 58.174 56.400 0.022 0.000 0.806 31 E CB 0.187 29.905 29.700 0.030 0.000 0.738 31 E HN 0.762 nan 8.360 nan 0.000 0.459 32 D N -1.617 118.782 120.400 -0.001 0.000 2.349 32 D HA 0.018 4.658 4.640 0.000 0.000 0.224 32 D C 1.248 177.538 176.300 -0.016 0.000 1.029 32 D CA 0.895 54.891 54.000 -0.007 0.000 0.879 32 D CB 0.379 41.175 40.800 -0.007 0.000 0.906 32 D HN 0.350 nan 8.370 nan 0.000 0.528 33 G N 0.570 109.355 108.800 -0.025 0.000 2.179 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 33 G C 0.144 175.013 174.900 -0.052 0.000 0.990 33 G CA 0.003 45.079 45.100 -0.039 0.000 0.646 33 G HN 0.556 nan 8.290 nan 0.000 0.517 34 K N 1.385 121.756 120.400 -0.048 0.000 2.402 34 K HA 0.284 4.604 4.320 0.000 0.000 0.285 34 K C 0.815 177.368 176.600 -0.078 0.000 1.054 34 K CA -0.289 55.966 56.287 -0.054 0.000 1.001 34 K CB 0.246 32.721 32.500 -0.042 0.000 0.946 34 K HN 0.313 nan 8.250 nan 0.000 0.473 35 K N 4.919 125.270 120.400 -0.082 0.000 2.401 35 K HA -0.020 4.300 4.320 0.000 0.000 0.278 35 K C 0.375 176.915 176.600 -0.100 0.000 1.018 35 K CA 0.237 56.461 56.287 -0.106 0.000 0.981 35 K CB 0.596 33.039 32.500 -0.095 0.000 0.933 35 K HN 0.688 nan 8.250 nan 0.000 0.477 36 M N 1.286 120.811 119.600 -0.125 0.000 2.971 36 M HA 0.139 4.619 4.480 0.000 0.000 0.238 36 M C -0.363 175.888 176.300 -0.082 0.000 1.582 36 M CA 0.033 55.272 55.300 -0.102 0.000 1.223 36 M CB 0.541 33.069 32.600 -0.119 0.000 1.238 36 M HN 0.619 nan 8.290 nan 0.000 0.568 37 D N -0.104 120.243 120.400 -0.088 0.000 2.859 37 D HA 0.399 5.039 4.640 0.000 0.000 0.223 37 D C -1.673 174.593 176.300 -0.057 0.000 1.218 37 D CA -0.082 53.902 54.000 -0.027 0.000 0.850 37 D CB 2.145 42.981 40.800 0.061 0.000 1.656 37 D HN -0.016 nan 8.370 nan 0.000 0.484 38 S N 1.164 116.773 115.700 -0.151 0.000 2.614 38 S HA 0.392 4.862 4.470 0.000 0.000 0.288 38 S C 0.854 175.215 174.600 -0.399 0.000 1.137 38 S CA -0.017 57.973 58.200 -0.350 0.000 0.992 38 S CB 1.049 64.108 63.200 -0.235 0.000 1.026 38 S HN 0.460 nan 8.310 nan 0.000 0.486 39 S N 4.676 119.932 115.700 -0.740 0.000 2.447 39 S HA -0.052 4.418 4.470 0.000 0.000 0.233 39 S C 1.536 176.120 174.600 -0.026 0.000 1.006 39 S CA 0.346 58.376 58.200 -0.283 0.000 0.957 39 S CB -0.318 62.779 63.200 -0.172 0.000 0.773 39 S HN 0.789 nan 8.310 nan 0.000 0.507 40 R N 1.198 121.587 120.500 -0.186 0.000 2.189 40 R HA 0.021 4.361 4.340 0.000 0.000 0.223 40 R C 1.031 177.253 176.300 -0.130 0.000 1.092 40 R CA 1.216 57.148 56.100 -0.280 0.000 0.989 40 R CB -0.336 29.717 30.300 -0.412 0.000 0.876 40 R HN 0.401 nan 8.270 nan 0.000 0.457 41 D N 0.167 120.505 120.400 -0.103 0.000 2.348 41 D HA -0.066 4.574 4.640 0.000 0.000 0.216 41 D C 1.086 177.373 176.300 -0.022 0.000 0.970 41 D CA 0.991 54.954 54.000 -0.063 0.000 0.889 41 D CB 0.177 40.939 40.800 -0.063 0.000 0.912 41 D HN 0.181 nan 8.370 nan 0.000 0.524 42 R N -0.155 120.349 120.500 0.007 0.000 2.509 42 R HA 0.194 4.534 4.340 0.000 0.000 0.297 42 R C -0.001 176.343 176.300 0.074 0.000 0.951 42 R CA -0.278 55.845 56.100 0.039 0.000 1.103 42 R CB 0.388 30.718 30.300 0.050 0.000 1.283 42 R HN -0.061 nan 8.270 nan 0.000 0.534 43 N N 2.010 120.770 118.700 0.100 0.000 2.710 43 N HA -0.228 4.512 4.740 0.000 0.000 0.249 43 N C -0.587 175.029 175.510 0.176 0.000 1.059 43 N CA 1.188 54.334 53.050 0.161 0.000 0.720 43 N CB -0.506 38.032 38.487 0.086 0.000 0.983 43 N HN 0.327 nan 8.380 nan 0.000 0.544 44 K N 1.105 121.619 120.400 0.190 0.000 2.559 44 K HA 0.291 4.611 4.320 0.000 0.000 0.249 44 K C -2.582 174.040 176.600 0.037 0.000 0.958 44 K CA -1.545 54.800 56.287 0.096 0.000 0.901 44 K CB 1.820 34.383 32.500 0.105 0.000 1.124 44 K HN -0.181 nan 8.250 nan 0.000 0.437 45 P HA -0.050 nan 4.420 nan 0.000 0.269 45 P C -0.818 176.555 177.300 0.121 0.000 1.209 45 P CA -0.023 62.941 63.100 -0.228 0.000 0.776 45 P CB 0.410 31.949 31.700 -0.268 0.000 0.876 46 F N 2.969 122.998 119.950 0.131 0.000 2.399 46 F HA 0.374 4.901 4.527 0.000 0.000 0.334 46 F C 0.283 176.186 175.800 0.172 0.000 1.097 46 F CA -0.490 57.660 58.000 0.249 0.000 1.076 46 F CB 1.216 40.542 39.000 0.544 0.000 1.162 46 F HN 0.145 nan 8.300 nan 0.000 0.495 47 K N 6.598 126.567 120.400 -0.719 0.000 2.316 47 K HA 0.543 4.863 4.320 0.000 0.000 0.251 47 K C -1.686 174.447 176.600 -0.779 0.000 0.934 47 K CA -0.775 55.144 56.287 -0.614 0.000 0.802 47 K CB 2.457 34.755 32.500 -0.336 0.000 1.171 47 K HN 0.581 nan 8.250 nan 0.000 0.426 48 F N -0.837 118.728 119.950 -0.642 0.000 2.628 48 F HA 0.472 4.999 4.527 0.000 0.000 0.309 48 F C -1.006 174.613 175.800 -0.302 0.000 1.108 48 F CA -1.339 56.363 58.000 -0.497 0.000 0.971 48 F CB 1.254 39.923 39.000 -0.552 0.000 1.279 48 F HN 0.377 nan 8.300 nan 0.000 0.441 49 M N 5.117 124.654 119.600 -0.105 0.000 2.146 49 M HA 0.328 4.808 4.480 0.000 0.000 0.352 49 M C -0.823 175.455 176.300 -0.037 0.000 1.343 49 M CA -0.722 54.502 55.300 -0.128 0.000 1.115 49 M CB 0.632 33.184 32.600 -0.081 0.000 1.657 49 M HN 0.770 nan 8.290 nan 0.000 0.471 50 L N 6.285 127.443 121.223 -0.108 0.000 2.534 50 L HA 0.181 4.521 4.340 0.000 0.000 0.271 50 L C 1.023 177.891 176.870 -0.003 0.000 1.178 50 L CA 2.042 56.869 54.840 -0.023 0.000 0.907 50 L CB -0.226 41.793 42.059 -0.066 0.000 1.164 50 L HN 1.069 nan 8.230 nan 0.000 0.482 51 G N 4.601 113.414 108.800 0.021 0.000 2.175 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 51 G C 0.856 175.749 174.900 -0.012 0.000 0.982 51 G CA 0.128 45.227 45.100 -0.003 0.000 0.641 51 G HN 0.584 nan 8.290 nan 0.000 0.527 52 K N 0.510 120.907 120.400 -0.006 0.000 2.410 52 K HA 0.265 4.585 4.320 0.000 0.000 0.200 52 K C 1.218 177.802 176.600 -0.026 0.000 1.023 52 K CA 0.446 56.724 56.287 -0.016 0.000 1.149 52 K CB 0.210 32.702 32.500 -0.014 0.000 0.859 52 K HN 0.684 nan 8.250 nan 0.000 0.514 53 Q N 0.172 119.947 119.800 -0.040 0.000 2.457 53 Q HA -0.218 4.122 4.340 0.000 0.000 0.283 53 Q C 0.063 176.014 176.000 -0.082 0.000 1.234 53 Q CA 0.856 56.615 55.803 -0.074 0.000 0.877 53 Q CB -1.642 27.055 28.738 -0.068 0.000 1.250 53 Q HN 0.395 nan 8.270 nan 0.000 0.481 54 E N -0.520 119.632 120.200 -0.080 0.000 2.482 54 E HA 0.048 4.398 4.350 0.000 0.000 0.196 54 E C 0.685 177.189 176.600 -0.159 0.000 1.047 54 E CA 0.885 57.240 56.400 -0.074 0.000 0.869 54 E CB 0.397 30.087 29.700 -0.016 0.000 0.836 54 E HN 0.428 nan 8.360 nan 0.000 0.520 55 V N -1.939 117.801 119.914 -0.291 0.000 3.182 55 V HA 0.393 4.513 4.120 0.000 0.000 0.308 55 V C -0.033 175.894 176.094 -0.278 0.000 1.240 55 V CA -1.622 60.447 62.300 -0.385 0.000 1.063 55 V CB 1.280 32.512 31.823 -0.985 0.000 1.076 55 V HN 0.086 nan 8.190 nan 0.000 0.446 56 I N -1.154 119.288 120.570 -0.213 0.000 2.813 56 I HA 0.430 4.600 4.170 0.000 0.000 0.287 56 I C 1.712 177.713 176.117 -0.192 0.000 1.196 56 I CA -0.242 60.912 61.300 -0.244 0.000 1.421 56 I CB 0.351 38.154 38.000 -0.328 0.000 1.365 56 I HN 0.827 nan 8.210 nan 0.000 0.591 57 R N 4.818 125.182 120.500 -0.226 0.000 2.140 57 R HA -0.153 4.187 4.340 0.000 0.000 0.250 57 R C 1.915 178.160 176.300 -0.092 0.000 1.150 57 R CA 2.230 58.179 56.100 -0.252 0.000 0.966 57 R CB -1.250 28.739 30.300 -0.519 0.000 0.869 57 R HN 0.985 nan 8.270 nan 0.000 0.445 58 G N -1.401 107.414 108.800 0.025 0.000 2.403 58 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 58 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 58 G C 1.516 176.449 174.900 0.055 0.000 1.154 58 G CA 0.450 45.637 45.100 0.145 0.000 0.784 58 G HN 0.535 nan 8.290 nan 0.000 0.538 59 W N 0.902 122.002 121.300 -0.334 0.000 2.329 59 W HA -0.124 4.536 4.660 -0.000 0.000 0.324 59 W C 2.617 178.984 176.519 -0.254 0.000 1.222 59 W CA 1.342 58.413 57.345 -0.457 0.000 1.270 59 W CB 0.196 29.283 29.460 -0.622 0.000 1.167 59 W HN 0.294 nan 8.180 nan 0.000 0.467 60 E N 0.278 120.491 120.200 0.022 0.000 2.072 60 E HA -0.309 4.041 4.350 0.000 0.000 0.191 60 E C 1.998 178.688 176.600 0.150 0.000 0.985 60 E CA 1.554 57.956 56.400 0.003 0.000 0.801 60 E CB -0.398 29.242 29.700 -0.100 0.000 0.750 60 E HN 0.345 nan 8.360 nan 0.000 0.452 61 E N -0.885 119.384 120.200 0.114 0.000 2.338 61 E HA -0.105 4.245 4.350 0.000 0.000 0.197 61 E C 1.690 178.390 176.600 0.166 0.000 1.007 61 E CA 0.816 57.298 56.400 0.137 0.000 0.849 61 E CB -0.025 29.767 29.700 0.154 0.000 0.774 61 E HN 0.367 nan 8.360 nan 0.000 0.506 62 G N -0.135 108.779 108.800 0.190 0.000 2.459 62 G HA2 -0.125 3.835 3.960 0.000 0.000 0.213 62 G HA3 -0.125 3.835 3.960 0.000 0.000 0.213 62 G C 1.526 176.564 174.900 0.229 0.000 1.155 62 G CA 0.300 45.512 45.100 0.187 0.000 0.811 62 G HN 0.188 nan 8.290 nan 0.000 0.534 63 V N 1.585 121.682 119.914 0.304 0.000 2.809 63 V HA -0.005 4.115 4.120 0.000 0.000 0.256 63 V C 3.111 179.348 176.094 0.238 0.000 1.080 63 V CA 1.533 64.024 62.300 0.318 0.000 1.102 63 V CB -0.311 31.795 31.823 0.472 0.000 0.705 63 V HN 0.423 nan 8.190 nan 0.000 0.475 64 A N -0.651 122.300 122.820 0.219 0.000 2.119 64 A HA -0.139 4.181 4.320 0.000 0.000 0.217 64 A C 1.926 179.653 177.584 0.239 0.000 1.153 64 A CA 0.985 53.134 52.037 0.188 0.000 0.692 64 A CB -0.233 18.851 19.000 0.140 0.000 0.799 64 A HN 0.646 nan 8.150 nan 0.000 0.458 65 Q N -1.090 118.860 119.800 0.250 0.000 2.198 65 Q HA 0.376 4.716 4.340 0.000 0.000 0.209 65 Q C -0.543 175.702 176.000 0.408 0.000 0.848 65 Q CA -0.134 55.851 55.803 0.303 0.000 0.974 65 Q CB 0.476 29.324 28.738 0.183 0.000 1.115 65 Q HN 0.599 nan 8.270 nan 0.000 0.494 66 M N 0.941 120.717 119.600 0.293 0.000 2.436 66 M HA 0.321 4.801 4.480 0.000 0.000 0.331 66 M C -0.310 175.868 176.300 -0.203 0.000 1.135 66 M CA -0.646 54.713 55.300 0.099 0.000 0.987 66 M CB 2.102 34.767 32.600 0.109 0.000 1.687 66 M HN -0.064 nan 8.290 nan 0.000 0.445 67 S N 1.021 116.449 115.700 -0.453 0.000 2.565 67 S HA 0.547 5.017 4.470 0.000 0.000 0.290 67 S C -0.143 174.290 174.600 -0.278 0.000 1.150 67 S CA -1.077 56.724 58.200 -0.666 0.000 1.058 67 S CB 1.194 63.897 63.200 -0.828 0.000 1.032 67 S HN 0.486 nan 8.310 nan 0.000 0.510 68 V N 2.874 122.657 119.914 -0.219 0.000 2.555 68 V HA 0.328 4.449 4.120 0.000 0.000 0.299 68 V C 1.610 177.658 176.094 -0.078 0.000 1.012 68 V CA 1.761 63.995 62.300 -0.110 0.000 1.180 68 V CB -0.649 31.120 31.823 -0.090 0.000 0.887 68 V HN 1.484 nan 8.190 nan 0.000 0.476 69 G N 3.256 112.035 108.800 -0.035 0.000 2.201 69 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 69 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 69 G C 0.178 175.078 174.900 0.001 0.000 0.994 69 G CA 0.203 45.295 45.100 -0.012 0.000 0.644 69 G HN 0.715 nan 8.290 nan 0.000 0.508 70 Q N 0.272 120.069 119.800 -0.005 0.000 2.299 70 Q HA 0.624 4.964 4.340 0.000 0.000 0.246 70 Q C 0.091 176.125 176.000 0.056 0.000 0.935 70 Q CA -0.649 55.164 55.803 0.015 0.000 0.887 70 Q CB 0.595 29.331 28.738 -0.002 0.000 1.223 70 Q HN 0.401 nan 8.270 nan 0.000 0.439 71 R N 1.777 122.313 120.500 0.060 0.000 2.476 71 R HA 0.701 5.041 4.340 0.000 0.000 0.305 71 R C -1.952 174.392 176.300 0.073 0.000 0.965 71 R CA -0.196 55.952 56.100 0.079 0.000 0.867 71 R CB 1.459 31.798 30.300 0.066 0.000 1.176 71 R HN 0.639 nan 8.270 nan 0.000 0.447 72 A N 3.625 126.499 122.820 0.090 0.000 2.527 72 A HA 0.473 4.793 4.320 0.000 0.000 0.293 72 A C -1.484 176.145 177.584 0.076 0.000 1.117 72 A CA -0.891 51.194 52.037 0.079 0.000 0.723 72 A CB 1.714 20.767 19.000 0.089 0.000 1.313 72 A HN 0.668 nan 8.150 nan 0.000 0.411 73 K N 1.814 122.250 120.400 0.060 0.000 2.281 73 K HA 0.568 4.888 4.320 0.000 0.000 0.272 73 K C -1.480 175.154 176.600 0.058 0.000 1.048 73 K CA -0.272 56.047 56.287 0.054 0.000 0.898 73 K CB 0.225 32.747 32.500 0.037 0.000 1.128 73 K HN 0.619 nan 8.250 nan 0.000 0.460 74 L N 4.505 125.768 121.223 0.067 0.000 2.255 74 L HA 0.267 4.607 4.340 0.000 0.000 0.289 74 L C -0.230 176.675 176.870 0.058 0.000 1.046 74 L CA -0.682 54.190 54.840 0.053 0.000 0.816 74 L CB 1.477 43.549 42.059 0.023 0.000 1.197 74 L HN 0.599 nan 8.230 nan 0.000 0.427 75 T N 4.867 119.445 114.554 0.040 0.000 2.762 75 T HA 0.487 4.837 4.350 0.000 0.000 0.303 75 T C 0.186 174.898 174.700 0.020 0.000 0.977 75 T CA -0.172 61.951 62.100 0.039 0.000 0.961 75 T CB 0.178 69.060 68.868 0.023 0.000 0.944 75 T HN 0.281 nan 8.240 nan 0.000 0.481 76 I N 3.389 123.982 120.570 0.038 0.000 2.321 76 I HA 0.272 4.442 4.170 0.000 0.000 0.291 76 I C 1.081 177.224 176.117 0.043 0.000 0.998 76 I CA -0.750 60.566 61.300 0.027 0.000 1.227 76 I CB 1.135 39.141 38.000 0.011 0.000 1.368 76 I HN 0.570 nan 8.210 nan 0.000 0.466 77 S N 5.864 121.566 115.700 0.004 0.000 2.600 77 S HA 0.274 4.744 4.470 0.000 0.000 0.265 77 S C -1.853 172.796 174.600 0.082 0.000 1.325 77 S CA -0.946 57.267 58.200 0.021 0.000 1.002 77 S CB 0.873 64.048 63.200 -0.042 0.000 0.921 77 S HN 0.386 nan 8.310 nan 0.000 0.554 78 P HA -0.170 nan 4.420 nan 0.000 0.216 78 P C 1.180 178.544 177.300 0.107 0.000 1.153 78 P CA 1.594 64.761 63.100 0.111 0.000 0.858 78 P CB -0.159 31.614 31.700 0.121 0.000 0.789 79 D N -1.872 118.603 120.400 0.125 0.000 2.218 79 D HA -0.202 4.438 4.640 0.000 0.000 0.204 79 D C 0.856 177.295 176.300 0.233 0.000 0.976 79 D CA 1.245 55.338 54.000 0.156 0.000 0.853 79 D CB -0.970 39.933 40.800 0.171 0.000 0.939 79 D HN 0.229 nan 8.370 nan 0.000 0.481 80 Y N 0.631 120.913 120.300 -0.031 0.000 2.583 80 Y HA 0.524 5.074 4.550 -0.000 0.000 0.294 80 Y C 1.267 177.101 175.900 -0.109 0.000 1.170 80 Y CA -0.681 57.383 58.100 -0.060 0.000 1.265 80 Y CB 0.269 38.703 38.460 -0.044 0.000 1.119 80 Y HN 0.182 nan 8.280 nan 0.000 0.522 81 A N -1.617 121.203 122.820 -0.001 0.000 2.597 81 A HA 0.331 4.651 4.320 0.000 0.000 0.191 81 A C -0.080 177.311 177.584 -0.322 0.000 1.336 81 A CA -0.156 51.786 52.037 -0.158 0.000 1.516 81 A CB -0.068 18.964 19.000 0.055 0.000 1.849 81 A HN 0.081 nan 8.150 nan 0.000 0.640 82 Y N 1.158 121.486 120.300 0.047 0.000 2.485 82 Y HA 0.426 4.977 4.550 0.000 0.000 0.260 82 Y C 1.683 177.586 175.900 0.004 0.000 1.173 82 Y CA 0.327 58.451 58.100 0.041 0.000 1.252 82 Y CB -0.019 38.485 38.460 0.072 0.000 1.123 82 Y HN 1.048 nan 8.280 nan 0.000 0.524 83 G N 1.242 110.091 108.800 0.081 0.000 2.575 83 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 83 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 83 G C 1.197 176.019 174.900 -0.129 0.000 1.264 83 G CA 0.160 45.260 45.100 0.001 0.000 0.935 83 G HN 0.526 nan 8.290 nan 0.000 0.568 84 A N -1.445 121.231 122.820 -0.239 0.000 2.067 84 A HA 0.313 4.633 4.320 0.000 0.000 0.217 84 A C 2.540 179.916 177.584 -0.347 0.000 1.156 84 A CA 2.980 54.657 52.037 -0.599 0.000 0.683 84 A CB -0.642 18.154 19.000 -0.341 0.000 0.808 84 A HN 2.155 nan 8.150 nan 0.000 0.455 85 T N -4.372 110.102 114.554 -0.134 0.000 3.044 85 T HA 0.423 4.773 4.350 0.000 0.000 0.255 85 T C 1.467 176.159 174.700 -0.012 0.000 1.073 85 T CA 1.257 63.324 62.100 -0.054 0.000 1.125 85 T CB -0.338 68.517 68.868 -0.022 0.000 0.908 85 T HN 1.734 nan 8.240 nan 0.000 0.480 86 G N 1.526 110.348 108.800 0.036 0.000 2.528 86 G HA2 -0.258 3.702 3.960 0.000 0.000 0.262 86 G HA3 -0.258 3.702 3.960 0.000 0.000 0.262 86 G C -0.185 174.800 174.900 0.141 0.000 1.200 86 G CA 0.278 45.441 45.100 0.105 0.000 0.951 86 G HN 1.082 nan 8.290 nan 0.000 0.566 87 H N 1.018 120.046 119.070 -0.071 0.000 2.699 87 H HA 0.531 5.087 4.556 -0.000 0.000 0.256 87 H C -2.621 172.655 175.328 -0.086 0.000 1.376 87 H CA -1.204 54.789 56.048 -0.092 0.000 1.549 87 H CB 1.171 30.773 29.762 -0.266 0.000 1.686 87 H HN 0.425 nan 8.280 nan 0.000 0.550 88 P HA -0.062 nan 4.420 nan 0.000 0.257 88 P C 0.989 178.293 177.300 0.007 0.000 1.144 88 P CA 2.456 65.535 63.100 -0.035 0.000 0.761 88 P CB 0.474 32.133 31.700 -0.070 0.000 0.734 89 G N 2.774 111.585 108.800 0.018 0.000 2.284 89 G HA2 -0.260 3.700 3.960 0.000 0.000 0.230 89 G HA3 -0.260 3.700 3.960 0.000 0.000 0.230 89 G C 0.663 175.579 174.900 0.027 0.000 1.021 89 G CA 0.191 45.306 45.100 0.025 0.000 0.619 89 G HN 0.440 nan 8.290 nan 0.000 0.510 90 I N 0.074 120.671 120.570 0.044 0.000 3.518 90 I HA 0.510 4.680 4.170 0.000 0.000 0.260 90 I C 1.093 177.165 176.117 -0.075 0.000 1.148 90 I CA 0.385 61.669 61.300 -0.027 0.000 1.440 90 I CB -0.279 37.667 38.000 -0.090 0.000 1.485 90 I HN 0.361 nan 8.210 nan 0.000 0.456 91 I N 4.153 124.667 120.570 -0.093 0.000 2.466 91 I HA 0.439 4.609 4.170 0.000 0.000 0.289 91 I C -2.617 173.478 176.117 -0.035 0.000 1.026 91 I CA -2.064 59.173 61.300 -0.106 0.000 1.078 91 I CB 2.563 40.415 38.000 -0.246 0.000 1.249 91 I HN -0.140 nan 8.210 nan 0.000 0.429 92 P HA 0.250 nan 4.420 nan 0.000 0.272 92 P C -2.699 174.627 177.300 0.044 0.000 1.240 92 P CA -1.073 62.042 63.100 0.025 0.000 0.791 92 P CB -0.265 31.454 31.700 0.032 0.000 0.978 93 P HA -0.038 nan 4.420 nan 0.000 0.270 93 P C 0.086 177.450 177.300 0.108 0.000 1.223 93 P CA 0.464 63.572 63.100 0.014 0.000 0.785 93 P CB -0.112 31.611 31.700 0.038 0.000 0.923 94 H N -1.999 117.111 119.070 0.067 0.000 2.692 94 H HA -0.169 4.387 4.556 -0.000 0.000 0.316 94 H C 0.043 175.410 175.328 0.065 0.000 1.176 94 H CA 0.764 56.849 56.048 0.062 0.000 1.142 94 H CB -1.978 27.810 29.762 0.043 0.000 1.475 94 H HN 0.612 nan 8.280 nan 0.000 0.423 95 A N 1.461 124.369 122.820 0.146 0.000 2.260 95 A HA 0.440 4.760 4.320 0.000 0.000 0.308 95 A C 0.677 178.340 177.584 0.132 0.000 1.254 95 A CA -0.330 51.783 52.037 0.128 0.000 0.874 95 A CB 0.678 19.743 19.000 0.108 0.000 1.153 95 A HN 0.243 nan 8.150 nan 0.000 0.527 96 T N 3.876 118.494 114.554 0.106 0.000 2.832 96 T HA 0.471 4.821 4.350 0.000 0.000 0.296 96 T C 0.068 174.834 174.700 0.109 0.000 0.968 96 T CA 0.284 62.443 62.100 0.098 0.000 1.107 96 T CB 0.018 68.926 68.868 0.067 0.000 0.916 96 T HN 0.452 nan 8.240 nan 0.000 0.517 97 L N 2.936 124.247 121.223 0.147 0.000 2.322 97 L HA 0.778 5.118 4.340 0.000 0.000 0.269 97 L C -0.619 176.372 176.870 0.202 0.000 1.012 97 L CA -1.219 53.742 54.840 0.203 0.000 0.815 97 L CB 1.839 44.132 42.059 0.389 0.000 1.295 97 L HN 0.287 nan 8.230 nan 0.000 0.438 98 V N 1.695 121.715 119.914 0.176 0.000 2.482 98 V HA 0.428 4.548 4.120 0.000 0.000 0.295 98 V C -0.980 175.182 176.094 0.112 0.000 1.026 98 V CA -0.397 61.987 62.300 0.141 0.000 0.856 98 V CB 1.547 33.392 31.823 0.037 0.000 1.001 98 V HN 0.350 nan 8.190 nan 0.000 0.424 99 F N 2.343 122.210 119.950 -0.139 0.000 2.469 99 F HA 0.499 5.026 4.527 0.000 0.000 0.332 99 F C 0.310 176.031 175.800 -0.131 0.000 1.103 99 F CA -1.083 56.794 58.000 -0.206 0.000 0.979 99 F CB 1.701 40.421 39.000 -0.467 0.000 1.137 99 F HN 0.437 nan 8.300 nan 0.000 0.463 100 D N 3.470 123.893 120.400 0.039 0.000 2.412 100 D HA 0.406 5.046 4.640 0.000 0.000 0.224 100 D C -1.266 175.094 176.300 0.099 0.000 1.093 100 D CA 0.020 54.048 54.000 0.047 0.000 0.850 100 D CB 1.181 41.982 40.800 0.002 0.000 1.046 100 D HN 0.217 nan 8.370 nan 0.000 0.507 101 V N 3.724 123.719 119.914 0.134 0.000 2.555 101 V HA 0.396 4.516 4.120 0.000 0.000 0.302 101 V C -0.001 176.233 176.094 0.232 0.000 1.038 101 V CA -0.867 61.572 62.300 0.232 0.000 0.887 101 V CB 1.939 33.924 31.823 0.271 0.000 0.991 101 V HN 0.507 nan 8.190 nan 0.000 0.434 102 E N 3.184 123.553 120.200 0.282 0.000 2.185 102 E HA 0.418 4.768 4.350 0.000 0.000 0.261 102 E C -1.395 175.342 176.600 0.228 0.000 0.879 102 E CA -0.896 55.634 56.400 0.217 0.000 0.756 102 E CB 1.746 31.559 29.700 0.189 0.000 1.152 102 E HN 0.591 nan 8.360 nan 0.000 0.416 103 L N 6.955 128.277 121.223 0.165 0.000 2.401 103 L HA 0.178 4.518 4.340 0.000 0.000 0.283 103 L C 0.304 177.211 176.870 0.062 0.000 1.151 103 L CA 0.429 55.339 54.840 0.116 0.000 0.942 103 L CB -0.011 42.090 42.059 0.070 0.000 1.283 103 L HN 0.851 nan 8.230 nan 0.000 0.442 104 L N 3.900 125.162 121.223 0.065 0.000 2.027 104 L HA -0.039 4.301 4.340 0.000 0.000 0.206 104 L C 0.903 177.769 176.870 -0.006 0.000 1.074 104 L CA 1.235 56.094 54.840 0.033 0.000 0.745 104 L CB -0.485 41.588 42.059 0.023 0.000 0.898 104 L HN 0.715 nan 8.230 nan 0.000 0.433 105 K N -1.360 119.022 120.400 -0.030 0.000 2.672 105 K HA 0.518 4.838 4.320 0.000 0.000 0.295 105 K C -1.579 174.970 176.600 -0.083 0.000 1.042 105 K CA -0.841 55.415 56.287 -0.052 0.000 0.869 105 K CB 1.207 33.679 32.500 -0.046 0.000 1.541 105 K HN -0.152 nan 8.250 nan 0.000 0.396 106 L N 0.923 122.096 121.223 -0.083 0.000 2.333 106 L HA 0.633 4.973 4.340 0.000 0.000 0.269 106 L C -0.475 176.340 176.870 -0.092 0.000 1.010 106 L CA -0.516 54.262 54.840 -0.104 0.000 0.818 106 L CB 1.859 43.867 42.059 -0.085 0.000 1.306 106 L HN 0.978 nan 8.230 nan 0.000 0.430 107 E N 0.000 120.135 120.200 -0.108 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 107 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440