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 2ppo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWA 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 3.653 3.960 -0.512 0.000 0.244 1 G C 0.000 174.602 174.900 -0.496 0.000 0.946 1 G CA 0.000 44.446 45.100 -1.090 0.000 0.502 2 V N 1.438 121.210 119.914 -0.236 0.000 2.760 2 V HA 0.744 4.557 4.120 -0.512 0.000 0.309 2 V C -1.772 174.318 176.094 -0.007 0.000 1.077 2 V CA -0.587 61.702 62.300 -0.020 0.000 0.910 2 V CB 1.930 33.818 31.823 0.108 0.000 1.008 2 V HN 0.302 nan 8.190 nan 0.000 0.424 3 Q N 4.457 124.266 119.800 0.016 0.000 2.333 3 Q HA 0.680 4.713 4.340 -0.512 0.000 0.267 3 Q C -1.357 174.674 176.000 0.052 0.000 1.012 3 Q CA -0.712 55.106 55.803 0.025 0.000 0.824 3 Q CB 2.703 31.449 28.738 0.013 0.000 1.290 3 Q HN 0.631 nan 8.270 nan 0.000 0.449 4 V N 2.095 122.046 119.914 0.060 0.000 2.398 4 V HA 0.367 4.180 4.120 -0.512 0.000 0.286 4 V C -0.397 175.737 176.094 0.066 0.000 1.026 4 V CA -0.542 61.804 62.300 0.077 0.000 0.868 4 V CB 1.582 33.462 31.823 0.094 0.000 0.982 4 V HN 0.744 nan 8.190 nan 0.000 0.443 5 E N 2.312 122.552 120.200 0.067 0.000 2.218 5 E HA 0.405 4.448 4.350 -0.512 0.000 0.263 5 E C -0.805 175.831 176.600 0.061 0.000 0.879 5 E CA -0.534 55.900 56.400 0.056 0.000 0.762 5 E CB 1.646 31.374 29.700 0.046 0.000 1.166 5 E HN 0.691 nan 8.360 nan 0.000 0.415 6 T N 4.891 119.480 114.554 0.058 0.000 2.870 6 T HA 0.170 4.213 4.350 -0.512 0.000 0.300 6 T C 1.256 175.984 174.700 0.047 0.000 0.989 6 T CA 0.155 62.290 62.100 0.058 0.000 1.139 6 T CB 0.505 69.407 68.868 0.056 0.000 0.920 6 T HN 0.472 nan 8.240 nan 0.000 0.537 7 I N 1.331 121.929 120.570 0.047 0.000 2.810 7 I HA 0.124 3.987 4.170 -0.512 0.000 0.262 7 I C 1.220 177.357 176.117 0.032 0.000 1.131 7 I CA 0.346 61.668 61.300 0.037 0.000 1.453 7 I CB 0.401 38.424 38.000 0.038 0.000 1.161 7 I HN 0.452 nan 8.210 nan 0.000 0.444 8 S N 1.191 116.913 115.700 0.036 0.000 2.619 8 S HA 0.436 4.599 4.470 -0.512 0.000 0.280 8 S C -2.690 171.927 174.600 0.029 0.000 1.150 8 S CA -1.499 56.718 58.200 0.029 0.000 0.978 8 S CB 1.566 64.782 63.200 0.027 0.000 1.041 8 S HN -0.171 nan 8.310 nan 0.000 0.485 9 P HA 0.285 nan 4.420 nan 0.000 0.271 9 P C 0.370 177.672 177.300 0.004 0.000 1.218 9 P CA -0.024 63.088 63.100 0.020 0.000 0.780 9 P CB 0.519 32.231 31.700 0.020 0.000 0.901 10 G N 1.647 110.439 108.800 -0.014 0.000 2.630 10 G HA2 0.166 3.819 3.960 -0.512 0.000 0.223 10 G HA3 0.166 3.819 3.960 -0.512 0.000 0.223 10 G C 0.418 175.282 174.900 -0.060 0.000 1.434 10 G CA -0.216 44.853 45.100 -0.051 0.000 1.057 10 G HN 0.509 nan 8.290 nan 0.000 0.570 11 D N -2.015 118.323 120.400 -0.103 0.000 2.355 11 D HA 0.156 4.488 4.640 -0.512 0.000 0.218 11 D C 1.692 177.948 176.300 -0.072 0.000 1.004 11 D CA 0.904 54.858 54.000 -0.077 0.000 0.880 11 D CB -0.330 40.422 40.800 -0.079 0.000 0.911 11 D HN 1.090 nan 8.370 nan 0.000 0.528 12 G N 0.570 109.296 108.800 -0.122 0.000 2.175 12 G HA2 -0.346 3.307 3.960 -0.512 0.000 0.265 12 G HA3 -0.346 3.307 3.960 -0.512 0.000 0.265 12 G C 1.232 176.184 174.900 0.086 0.000 0.979 12 G CA 0.591 45.690 45.100 -0.001 0.000 0.663 12 G HN 0.356 nan 8.290 nan 0.000 0.533 13 R N -1.105 119.345 120.500 -0.084 0.000 2.561 13 R HA 0.184 4.217 4.340 -0.512 0.000 0.213 13 R C 0.461 176.776 176.300 0.026 0.000 0.885 13 R CA 1.028 57.177 56.100 0.081 0.000 1.002 13 R CB -0.279 30.045 30.300 0.039 0.000 1.432 13 R HN 0.298 nan 8.270 nan 0.000 0.651 14 T N 2.335 116.746 114.554 -0.237 0.000 2.929 14 T HA 0.533 4.576 4.350 -0.512 0.000 0.331 14 T C -0.595 173.914 174.700 -0.319 0.000 1.120 14 T CA -0.152 61.856 62.100 -0.154 0.000 0.973 14 T CB 0.031 68.826 68.868 -0.120 0.000 1.036 14 T HN -0.175 nan 8.240 nan 0.000 0.502 15 F N 3.134 123.084 119.950 -0.001 0.000 2.492 15 F HA 0.496 4.713 4.527 -0.517 0.000 0.327 15 F C -2.010 173.783 175.800 -0.012 0.000 1.079 15 F CA -2.854 55.147 58.000 0.001 0.000 0.967 15 F CB 0.948 39.953 39.000 0.008 0.000 1.169 15 F HN 0.275 nan 8.300 nan 0.000 0.472 16 P HA 0.115 nan 4.420 nan 0.000 0.269 16 P C -1.164 176.173 177.300 0.062 0.000 1.209 16 P CA -0.313 62.818 63.100 0.050 0.000 0.776 16 P CB 0.554 32.261 31.700 0.011 0.000 0.876 17 K N 1.720 122.131 120.400 0.018 0.000 2.156 17 K HA 0.411 4.424 4.320 -0.512 0.000 0.254 17 K C 0.144 176.737 176.600 -0.011 0.000 0.950 17 K CA -0.991 55.302 56.287 0.010 0.000 0.849 17 K CB 1.471 33.973 32.500 0.004 0.000 1.100 17 K HN 0.273 nan 8.250 nan 0.000 0.434 18 R N 0.214 120.709 120.500 -0.007 0.000 2.537 18 R HA -0.032 4.001 4.340 -0.512 0.000 0.281 18 R C 0.854 177.138 176.300 -0.027 0.000 0.988 18 R CA 2.054 58.145 56.100 -0.015 0.000 1.077 18 R CB -0.150 30.143 30.300 -0.011 0.000 0.932 18 R HN 0.922 nan 8.270 nan 0.000 0.409 19 G N 1.986 110.764 108.800 -0.036 0.000 2.217 19 G HA2 -0.288 3.365 3.960 -0.512 0.000 0.246 19 G HA3 -0.288 3.365 3.960 -0.512 0.000 0.246 19 G C -0.054 174.807 174.900 -0.065 0.000 0.990 19 G CA 0.105 45.178 45.100 -0.045 0.000 0.627 19 G HN 0.594 nan 8.290 nan 0.000 0.522 20 Q N 0.648 120.402 119.800 -0.077 0.000 2.368 20 Q HA 0.493 4.526 4.340 -0.512 0.000 0.237 20 Q C -0.218 175.681 176.000 -0.168 0.000 0.987 20 Q CA 0.255 55.995 55.803 -0.105 0.000 0.896 20 Q CB 0.762 29.444 28.738 -0.093 0.000 1.241 20 Q HN 0.196 nan 8.270 nan 0.000 0.485 21 T N 1.656 116.100 114.554 -0.184 0.000 2.729 21 T HA 0.184 4.226 4.350 -0.512 0.000 0.296 21 T C -0.386 174.115 174.700 -0.332 0.000 0.928 21 T CA -0.432 61.508 62.100 -0.268 0.000 1.045 21 T CB -0.038 68.705 68.868 -0.210 0.000 0.902 21 T HN 0.532 nan 8.240 nan 0.000 0.500 22 C N 4.554 123.517 119.300 -0.562 0.000 2.394 22 C HA 0.452 4.605 4.460 -0.512 0.000 0.362 22 C C 0.652 175.356 174.990 -0.476 0.000 1.268 22 C CA -1.023 57.648 59.018 -0.578 0.000 1.828 22 C CB -0.697 26.484 27.740 -0.931 0.000 2.442 22 C HN 0.621 nan 8.230 nan 0.000 0.549 23 V N 5.721 125.491 119.914 -0.241 0.000 2.328 23 V HA 0.569 4.382 4.120 -0.512 0.000 0.278 23 V C 0.161 176.247 176.094 -0.013 0.000 1.021 23 V CA -0.115 62.107 62.300 -0.130 0.000 0.838 23 V CB 0.980 32.736 31.823 -0.111 0.000 0.999 23 V HN 0.794 nan 8.190 nan 0.000 0.447 24 V N 1.715 121.701 119.914 0.121 0.000 3.040 24 V HA 0.687 4.500 4.120 -0.512 0.000 0.312 24 V C -0.800 175.476 176.094 0.304 0.000 1.115 24 V CA -0.746 61.721 62.300 0.278 0.000 0.998 24 V CB 2.344 34.472 31.823 0.509 0.000 1.042 24 V HN 0.738 nan 8.190 nan 0.000 0.433 25 H N 2.235 121.501 119.070 0.327 0.000 2.499 25 H HA 0.749 4.989 4.556 -0.527 0.000 0.340 25 H C -1.160 174.382 175.328 0.356 0.000 1.148 25 H CA 0.074 56.293 56.048 0.286 0.000 1.215 25 H CB 1.793 31.635 29.762 0.134 0.000 1.529 25 H HN 0.957 nan 8.280 nan 0.000 0.510 26 Y N -1.134 119.345 120.300 0.297 0.000 2.592 26 Y HA 0.514 4.853 4.550 -0.351 0.000 0.334 26 Y C -1.565 174.291 175.900 -0.074 0.000 1.136 26 Y CA -0.809 57.362 58.100 0.118 0.000 1.042 26 Y CB 1.216 39.769 38.460 0.155 0.000 1.325 26 Y HN 0.380 nan 8.280 nan 0.000 0.457 27 T N 2.428 116.876 114.554 -0.177 0.000 2.937 27 T HA 0.619 4.662 4.350 -0.512 0.000 0.297 27 T C -0.323 174.011 174.700 -0.610 0.000 0.991 27 T CA -0.439 61.411 62.100 -0.416 0.000 0.990 27 T CB 1.323 70.006 68.868 -0.308 0.000 0.991 27 T HN 1.116 nan 8.240 nan 0.000 0.440 28 G N 2.878 111.049 108.800 -1.049 0.000 2.343 28 G HA2 0.686 4.339 3.960 -0.512 0.000 0.319 28 G HA3 0.686 4.339 3.960 -0.512 0.000 0.319 28 G C -0.720 173.446 174.900 -1.223 0.000 1.126 28 G CA -0.601 43.411 45.100 -1.814 0.000 0.889 28 G HN 0.592 nan 8.290 nan 0.000 0.457 29 M N 1.551 120.818 119.600 -0.554 0.000 2.518 29 M HA 0.406 4.579 4.480 -0.512 0.000 0.300 29 M C -0.162 176.259 176.300 0.201 0.000 1.175 29 M CA -0.626 54.618 55.300 -0.093 0.000 0.890 29 M CB 2.602 35.139 32.600 -0.106 0.000 1.710 29 M HN 0.212 nan 8.290 nan 0.000 0.453 30 L N 0.989 122.339 121.223 0.210 0.000 2.472 30 L HA 0.142 4.175 4.340 -0.512 0.000 0.260 30 L C 1.563 178.481 176.870 0.079 0.000 1.209 30 L CA 0.027 54.941 54.840 0.123 0.000 0.817 30 L CB 0.224 42.321 42.059 0.063 0.000 1.106 30 L HN 0.852 nan 8.230 nan 0.000 0.479 31 E N 0.738 120.979 120.200 0.068 0.000 2.171 31 E HA -0.273 3.770 4.350 -0.512 0.000 0.197 31 E C 1.176 177.796 176.600 0.034 0.000 0.997 31 E CA 1.774 58.205 56.400 0.052 0.000 0.810 31 E CB 0.143 29.873 29.700 0.049 0.000 0.738 31 E HN 0.820 nan 8.360 nan 0.000 0.467 32 D N -1.686 118.730 120.400 0.027 0.000 2.347 32 D HA -0.021 4.312 4.640 -0.512 0.000 0.215 32 D C 1.343 177.649 176.300 0.009 0.000 0.976 32 D CA 1.031 55.040 54.000 0.016 0.000 0.884 32 D CB 0.231 41.038 40.800 0.011 0.000 0.915 32 D HN 0.338 nan 8.370 nan 0.000 0.526 33 G N -0.298 108.508 108.800 0.011 0.000 2.231 33 G HA2 -0.230 3.423 3.960 -0.512 0.000 0.206 33 G HA3 -0.230 3.423 3.960 -0.512 0.000 0.206 33 G C 0.098 174.987 174.900 -0.017 0.000 0.996 33 G CA -0.233 44.863 45.100 -0.007 0.000 0.645 33 G HN 0.335 nan 8.290 nan 0.000 0.498 34 K N 1.488 121.888 120.400 0.000 0.000 2.379 34 K HA 0.210 4.223 4.320 -0.512 0.000 0.284 34 K C 0.547 177.145 176.600 -0.003 0.000 1.044 34 K CA -0.183 56.102 56.287 -0.003 0.000 0.974 34 K CB 1.157 33.666 32.500 0.015 0.000 0.962 34 K HN 0.402 nan 8.250 nan 0.000 0.474 35 K N 3.547 123.909 120.400 -0.063 0.000 2.368 35 K HA 0.008 4.021 4.320 -0.512 0.000 0.282 35 K C 0.290 176.838 176.600 -0.086 0.000 1.035 35 K CA -0.039 56.152 56.287 -0.160 0.000 0.973 35 K CB 0.313 32.698 32.500 -0.192 0.000 0.957 35 K HN 0.567 nan 8.250 nan 0.000 0.474 36 F N 0.755 120.607 119.950 -0.164 0.000 2.724 36 F HA 0.419 4.644 4.527 -0.503 0.000 0.306 36 F C -0.498 175.220 175.800 -0.137 0.000 1.100 36 F CA -0.763 57.155 58.000 -0.137 0.000 1.255 36 F CB 0.591 39.511 39.000 -0.133 0.000 1.072 36 F HN 0.462 nan 8.300 nan 0.000 0.589 37 D N 0.056 120.055 120.400 -0.668 0.000 2.745 37 D HA 0.421 4.754 4.640 -0.512 0.000 0.221 37 D C -1.653 174.310 176.300 -0.562 0.000 1.237 37 D CA -0.173 53.556 54.000 -0.451 0.000 0.781 37 D CB 2.143 42.757 40.800 -0.309 0.000 1.575 37 D HN 0.044 nan 8.370 nan 0.000 0.482 38 S N 1.244 116.643 115.700 -0.501 0.000 2.584 38 S HA 0.369 4.532 4.470 -0.512 0.000 0.280 38 S C 0.670 174.928 174.600 -0.570 0.000 1.162 38 S CA 0.133 57.926 58.200 -0.678 0.000 0.951 38 S CB 0.844 63.783 63.200 -0.435 0.000 1.108 38 S HN 0.532 nan 8.310 nan 0.000 0.464 39 S N 4.548 119.764 115.700 -0.807 0.000 2.453 39 S HA -0.009 4.153 4.470 -0.512 0.000 0.231 39 S C 1.629 176.220 174.600 -0.015 0.000 1.005 39 S CA 0.316 58.394 58.200 -0.204 0.000 0.949 39 S CB -0.291 62.956 63.200 0.079 0.000 0.774 39 S HN 0.752 nan 8.310 nan 0.000 0.510 40 R N 1.062 121.452 120.500 -0.183 0.000 2.115 40 R HA -0.006 4.027 4.340 -0.512 0.000 0.230 40 R C 1.157 177.352 176.300 -0.175 0.000 1.111 40 R CA 1.477 57.409 56.100 -0.280 0.000 0.976 40 R CB -0.279 29.825 30.300 -0.327 0.000 0.870 40 R HN 0.467 nan 8.270 nan 0.000 0.445 41 D N -0.225 120.076 120.400 -0.166 0.000 2.323 41 D HA -0.038 4.295 4.640 -0.512 0.000 0.209 41 D C 1.512 177.770 176.300 -0.069 0.000 0.973 41 D CA 0.735 54.665 54.000 -0.118 0.000 0.874 41 D CB 0.065 40.785 40.800 -0.133 0.000 0.930 41 D HN 0.147 nan 8.370 nan 0.000 0.521 42 R N 0.451 120.923 120.500 -0.047 0.000 2.275 42 R HA 0.073 4.106 4.340 -0.512 0.000 0.199 42 R C 0.060 176.383 176.300 0.039 0.000 0.989 42 R CA 0.013 56.116 56.100 0.005 0.000 1.016 42 R CB 0.035 30.356 30.300 0.035 0.000 0.918 42 R HN -0.001 nan 8.270 nan 0.000 0.473 43 N N 1.217 119.944 118.700 0.045 0.000 2.735 43 N HA -0.195 4.238 4.740 -0.512 0.000 0.248 43 N C -0.678 174.929 175.510 0.162 0.000 1.083 43 N CA 1.217 54.314 53.050 0.079 0.000 0.703 43 N CB -0.754 37.754 38.487 0.035 0.000 1.005 43 N HN 0.357 nan 8.380 nan 0.000 0.550 44 K N 0.155 120.699 120.400 0.240 0.000 2.588 44 K HA 0.364 4.377 4.320 -0.512 0.000 0.250 44 K C -2.983 173.686 176.600 0.114 0.000 0.972 44 K CA -1.380 55.007 56.287 0.166 0.000 0.821 44 K CB 2.144 34.714 32.500 0.117 0.000 1.249 44 K HN -0.301 nan 8.250 nan 0.000 0.442 45 P HA 0.020 nan 4.420 nan 0.000 0.268 45 P C -1.178 176.185 177.300 0.106 0.000 1.208 45 P CA -0.052 62.879 63.100 -0.281 0.000 0.777 45 P CB 0.281 31.797 31.700 -0.307 0.000 0.875 46 F N 2.094 122.106 119.950 0.102 0.000 2.443 46 F HA 0.439 4.682 4.527 -0.473 0.000 0.335 46 F C -0.013 175.877 175.800 0.149 0.000 1.104 46 F CA -0.633 57.506 58.000 0.232 0.000 1.013 46 F CB 1.320 40.640 39.000 0.534 0.000 1.136 46 F HN 0.065 nan 8.300 nan 0.000 0.470 47 K N 6.740 126.726 120.400 -0.690 0.000 2.270 47 K HA 0.531 4.544 4.320 -0.512 0.000 0.255 47 K C -1.560 174.577 176.600 -0.772 0.000 0.936 47 K CA -0.720 55.214 56.287 -0.589 0.000 0.809 47 K CB 2.179 34.463 32.500 -0.359 0.000 1.131 47 K HN 0.592 nan 8.250 nan 0.000 0.427 48 F N -0.860 118.743 119.950 -0.580 0.000 2.631 48 F HA 0.495 4.730 4.527 -0.487 0.000 0.308 48 F C -0.929 174.705 175.800 -0.278 0.000 1.097 48 F CA -1.424 56.305 58.000 -0.452 0.000 0.952 48 F CB 1.352 40.083 39.000 -0.448 0.000 1.307 48 F HN 0.335 nan 8.300 nan 0.000 0.450 49 M N 4.704 124.264 119.600 -0.066 0.000 2.084 49 M HA 0.370 4.543 4.480 -0.512 0.000 0.351 49 M C -1.126 175.187 176.300 0.021 0.000 1.240 49 M CA -0.666 54.576 55.300 -0.097 0.000 1.083 49 M CB 0.818 33.380 32.600 -0.064 0.000 1.593 49 M HN 0.828 nan 8.290 nan 0.000 0.463 50 L N 6.139 127.323 121.223 -0.064 0.000 2.534 50 L HA 0.145 4.178 4.340 -0.512 0.000 0.271 50 L C 1.008 177.887 176.870 0.014 0.000 1.178 50 L CA 1.452 56.313 54.840 0.035 0.000 0.907 50 L CB 0.276 42.325 42.059 -0.017 0.000 1.164 50 L HN 1.139 nan 8.230 nan 0.000 0.482 51 G N 3.379 112.191 108.800 0.020 0.000 2.259 51 G HA2 -0.302 3.351 3.960 -0.512 0.000 0.217 51 G HA3 -0.302 3.351 3.960 -0.512 0.000 0.217 51 G C 1.033 175.922 174.900 -0.018 0.000 1.001 51 G CA 0.315 45.409 45.100 -0.010 0.000 0.627 51 G HN 0.661 nan 8.290 nan 0.000 0.501 52 K N 0.968 121.362 120.400 -0.010 0.000 2.432 52 K HA 0.164 4.177 4.320 -0.512 0.000 0.196 52 K C 1.252 177.831 176.600 -0.034 0.000 1.038 52 K CA 1.009 57.285 56.287 -0.019 0.000 0.986 52 K CB -0.240 32.253 32.500 -0.011 0.000 0.782 52 K HN 0.459 nan 8.250 nan 0.000 0.485 53 Q N -0.059 119.709 119.800 -0.053 0.000 2.475 53 Q HA -0.215 3.818 4.340 -0.512 0.000 0.280 53 Q C -0.043 175.906 176.000 -0.085 0.000 1.234 53 Q CA 1.121 56.873 55.803 -0.085 0.000 0.873 53 Q CB -1.464 27.229 28.738 -0.074 0.000 1.256 53 Q HN 0.685 nan 8.270 nan 0.000 0.475 54 E N -0.896 119.253 120.200 -0.087 0.000 2.479 54 E HA 0.179 4.222 4.350 -0.512 0.000 0.193 54 E C 0.661 177.189 176.600 -0.119 0.000 1.049 54 E CA 0.613 56.974 56.400 -0.065 0.000 0.870 54 E CB 0.573 30.263 29.700 -0.017 0.000 0.944 54 E HN 0.301 nan 8.360 nan 0.000 0.492 55 V N -0.805 118.947 119.914 -0.271 0.000 3.074 55 V HA 0.507 4.320 4.120 -0.512 0.000 0.314 55 V C 0.296 176.226 176.094 -0.274 0.000 1.117 55 V CA -1.576 60.503 62.300 -0.369 0.000 1.014 55 V CB 1.548 32.764 31.823 -1.011 0.000 1.057 55 V HN 0.217 nan 8.190 nan 0.000 0.438 56 I N -0.614 119.844 120.570 -0.186 0.000 2.872 56 I HA 0.285 4.148 4.170 -0.512 0.000 0.291 56 I C 1.667 177.661 176.117 -0.205 0.000 1.216 56 I CA -0.031 61.131 61.300 -0.230 0.000 1.424 56 I CB 0.267 38.091 38.000 -0.293 0.000 1.351 56 I HN 0.926 nan 8.210 nan 0.000 0.592 57 R N 3.965 124.337 120.500 -0.214 0.000 2.091 57 R HA -0.124 3.909 4.340 -0.512 0.000 0.238 57 R C 2.052 178.273 176.300 -0.133 0.000 1.136 57 R CA 1.963 57.917 56.100 -0.244 0.000 0.959 57 R CB -0.756 29.284 30.300 -0.433 0.000 0.856 57 R HN 1.027 nan 8.270 nan 0.000 0.437 58 G N -0.010 108.791 108.800 0.001 0.000 2.432 58 G HA2 -0.279 3.374 3.960 -0.512 0.000 0.219 58 G HA3 -0.279 3.374 3.960 -0.512 0.000 0.219 58 G C 1.048 175.995 174.900 0.078 0.000 1.135 58 G CA 0.507 45.701 45.100 0.157 0.000 0.767 58 G HN 0.486 nan 8.290 nan 0.000 0.550 59 W N 1.867 122.984 121.300 -0.305 0.000 2.407 59 W HA 0.177 6.099 4.660 2.105 0.000 0.305 59 W C 2.567 178.958 176.519 -0.214 0.000 1.196 59 W CA 1.321 58.426 57.345 -0.400 0.000 1.311 59 W CB -0.774 28.255 29.460 -0.719 0.000 1.135 59 W HN 0.258 nan 8.180 nan 0.000 0.514 60 A N 0.577 123.304 122.820 -0.155 0.000 1.883 60 A HA -0.240 3.772 4.320 -0.512 0.000 0.217 60 A C 1.931 179.564 177.584 0.082 0.000 1.186 60 A CA 2.014 54.000 52.037 -0.086 0.000 0.624 60 A CB -0.908 18.006 19.000 -0.143 0.000 0.822 60 A HN 0.450 nan 8.150 nan 0.000 0.444 61 E N -0.820 119.415 120.200 0.058 0.000 2.150 61 E HA -0.103 3.940 4.350 -0.512 0.000 0.193 61 E C 2.151 178.834 176.600 0.138 0.000 0.985 61 E CA 0.751 57.209 56.400 0.096 0.000 0.814 61 E CB -0.333 29.434 29.700 0.112 0.000 0.752 61 E HN 0.623 nan 8.360 nan 0.000 0.466 62 G N 1.241 110.137 108.800 0.159 0.000 2.421 62 G HA2 -0.221 3.432 3.960 -0.512 0.000 0.216 62 G HA3 -0.221 3.432 3.960 -0.512 0.000 0.216 62 G C 1.768 176.790 174.900 0.204 0.000 1.171 62 G CA 0.598 45.802 45.100 0.173 0.000 0.775 62 G HN 0.119 nan 8.290 nan 0.000 0.543 63 V N 1.623 121.690 119.914 0.256 0.000 2.490 63 V HA -0.123 3.690 4.120 -0.512 0.000 0.250 63 V C 3.292 179.505 176.094 0.199 0.000 1.061 63 V CA 1.827 64.284 62.300 0.263 0.000 1.064 63 V CB -0.722 31.324 31.823 0.371 0.000 0.670 63 V HN 0.469 nan 8.190 nan 0.000 0.461 64 A N -0.821 122.105 122.820 0.176 0.000 2.019 64 A HA -0.254 3.758 4.320 -0.512 0.000 0.219 64 A C 2.076 179.777 177.584 0.196 0.000 1.164 64 A CA 1.598 53.726 52.037 0.151 0.000 0.644 64 A CB -0.375 18.687 19.000 0.104 0.000 0.805 64 A HN 0.654 nan 8.150 nan 0.000 0.449 65 Q N -1.125 118.794 119.800 0.197 0.000 2.403 65 Q HA 0.266 4.299 4.340 -0.512 0.000 0.203 65 Q C 0.041 176.264 176.000 0.372 0.000 0.932 65 Q CA -0.081 55.852 55.803 0.217 0.000 0.945 65 Q CB 0.155 28.977 28.738 0.141 0.000 1.045 65 Q HN 0.651 nan 8.270 nan 0.000 0.511 66 M N 0.418 120.208 119.600 0.317 0.000 2.409 66 M HA 0.234 4.407 4.480 -0.512 0.000 0.329 66 M C -0.000 176.282 176.300 -0.030 0.000 1.180 66 M CA -0.546 54.873 55.300 0.197 0.000 1.053 66 M CB 1.781 34.463 32.600 0.137 0.000 1.586 66 M HN -0.065 nan 8.290 nan 0.000 0.461 67 S N 0.662 116.163 115.700 -0.333 0.000 2.651 67 S HA 0.591 4.754 4.470 -0.512 0.000 0.291 67 S C -0.248 174.188 174.600 -0.273 0.000 1.141 67 S CA -1.096 56.717 58.200 -0.646 0.000 1.027 67 S CB 1.150 63.824 63.200 -0.877 0.000 1.043 67 S HN 0.465 nan 8.310 nan 0.000 0.530 68 V N 2.233 122.000 119.914 -0.245 0.000 2.617 68 V HA 0.415 4.228 4.120 -0.512 0.000 0.304 68 V C 1.670 177.709 176.094 -0.091 0.000 1.040 68 V CA 1.591 63.816 62.300 -0.125 0.000 1.149 68 V CB -0.324 31.435 31.823 -0.107 0.000 0.914 68 V HN 1.519 nan 8.190 nan 0.000 0.487 69 G N 3.274 112.049 108.800 -0.041 0.000 2.213 69 G HA2 -0.247 3.406 3.960 -0.512 0.000 0.236 69 G HA3 -0.247 3.406 3.960 -0.512 0.000 0.236 69 G C 0.293 175.193 174.900 -0.000 0.000 0.991 69 G CA 0.328 45.418 45.100 -0.017 0.000 0.629 69 G HN 0.751 nan 8.290 nan 0.000 0.517 70 Q N 0.444 120.240 119.800 -0.007 0.000 2.293 70 Q HA 0.582 4.615 4.340 -0.512 0.000 0.251 70 Q C 0.235 176.270 176.000 0.058 0.000 0.930 70 Q CA -0.537 55.278 55.803 0.019 0.000 0.893 70 Q CB 0.503 29.248 28.738 0.012 0.000 1.215 70 Q HN 0.445 nan 8.270 nan 0.000 0.425 71 R N 1.715 122.253 120.500 0.064 0.000 2.494 71 R HA 0.759 4.792 4.340 -0.512 0.000 0.305 71 R C -1.841 174.508 176.300 0.082 0.000 0.959 71 R CA -0.216 55.933 56.100 0.083 0.000 0.864 71 R CB 1.604 31.945 30.300 0.069 0.000 1.159 71 R HN 0.671 nan 8.270 nan 0.000 0.446 72 A N 3.434 126.315 122.820 0.101 0.000 2.606 72 A HA 0.376 4.389 4.320 -0.512 0.000 0.293 72 A C -1.652 175.993 177.584 0.102 0.000 1.082 72 A CA -0.866 51.229 52.037 0.096 0.000 0.685 72 A CB 1.669 20.735 19.000 0.109 0.000 1.284 72 A HN 0.671 nan 8.150 nan 0.000 0.408 73 K N 1.734 122.186 120.400 0.085 0.000 2.248 73 K HA 0.600 4.613 4.320 -0.512 0.000 0.281 73 K C -1.431 175.227 176.600 0.098 0.000 1.054 73 K CA -0.288 56.050 56.287 0.084 0.000 0.903 73 K CB 0.337 32.873 32.500 0.061 0.000 1.077 73 K HN 0.619 nan 8.250 nan 0.000 0.474 74 L N 4.415 125.710 121.223 0.121 0.000 2.276 74 L HA 0.266 4.299 4.340 -0.512 0.000 0.286 74 L C -0.316 176.627 176.870 0.121 0.000 1.024 74 L CA -0.687 54.222 54.840 0.116 0.000 0.826 74 L CB 1.767 43.893 42.059 0.112 0.000 1.211 74 L HN 0.645 nan 8.230 nan 0.000 0.422 75 T N 4.978 119.586 114.554 0.090 0.000 2.738 75 T HA 0.532 4.575 4.350 -0.512 0.000 0.298 75 T C 0.052 174.794 174.700 0.071 0.000 0.962 75 T CA -0.087 62.064 62.100 0.085 0.000 0.972 75 T CB 0.481 69.384 68.868 0.058 0.000 0.928 75 T HN 0.278 nan 8.240 nan 0.000 0.474 76 I N 2.533 123.163 120.570 0.100 0.000 2.389 76 I HA 0.303 4.165 4.170 -0.512 0.000 0.288 76 I C 0.750 176.918 176.117 0.085 0.000 0.999 76 I CA -0.792 60.561 61.300 0.088 0.000 1.129 76 I CB 1.742 39.802 38.000 0.100 0.000 1.288 76 I HN 0.500 nan 8.210 nan 0.000 0.444 77 S N 7.998 123.718 115.700 0.034 0.000 2.563 77 S HA 0.147 4.310 4.470 -0.512 0.000 0.284 77 S C -1.044 173.613 174.600 0.096 0.000 1.331 77 S CA -0.899 57.320 58.200 0.032 0.000 1.047 77 S CB 0.735 63.900 63.200 -0.059 0.000 0.859 77 S HN 0.490 nan 8.310 nan 0.000 0.514 78 P HA -0.115 nan 4.420 nan 0.000 0.218 78 P C 0.524 177.906 177.300 0.136 0.000 1.148 78 P CA 1.242 64.423 63.100 0.135 0.000 0.822 78 P CB -0.110 31.683 31.700 0.155 0.000 0.784 79 D N -1.483 119.001 120.400 0.140 0.000 2.221 79 D HA -0.158 4.175 4.640 -0.512 0.000 0.204 79 D C 1.040 177.524 176.300 0.305 0.000 0.982 79 D CA 1.170 55.282 54.000 0.188 0.000 0.857 79 D CB -0.658 40.246 40.800 0.173 0.000 0.934 79 D HN 0.274 nan 8.370 nan 0.000 0.475 80 Y N -0.744 119.552 120.300 -0.007 0.000 2.607 80 Y HA 0.577 4.813 4.550 -0.524 0.000 0.266 80 Y C 0.860 176.712 175.900 -0.080 0.000 1.178 80 Y CA -0.800 57.278 58.100 -0.038 0.000 1.226 80 Y CB 0.085 38.532 38.460 -0.022 0.000 1.144 80 Y HN -0.084 nan 8.280 nan 0.000 0.528 81 A N -1.481 121.366 122.820 0.045 0.000 2.677 81 A HA 0.353 4.366 4.320 -0.512 0.000 0.197 81 A C -0.049 177.384 177.584 -0.252 0.000 1.471 81 A CA -0.046 51.928 52.037 -0.105 0.000 1.527 81 A CB -0.061 18.993 19.000 0.091 0.000 1.695 81 A HN 0.083 nan 8.150 nan 0.000 0.557 82 Y N 0.836 121.161 120.300 0.043 0.000 2.507 82 Y HA 0.439 4.668 4.550 -0.534 0.000 0.254 82 Y C 1.570 177.465 175.900 -0.007 0.000 1.171 82 Y CA 0.291 58.401 58.100 0.018 0.000 1.238 82 Y CB 0.200 38.663 38.460 0.006 0.000 1.148 82 Y HN 1.049 nan 8.280 nan 0.000 0.525 83 G N 1.119 109.984 108.800 0.108 0.000 2.601 83 G HA2 -0.281 3.372 3.960 -0.512 0.000 0.252 83 G HA3 -0.281 3.372 3.960 -0.512 0.000 0.252 83 G C 1.185 176.052 174.900 -0.055 0.000 1.294 83 G CA 0.014 45.148 45.100 0.057 0.000 0.912 83 G HN 0.502 nan 8.290 nan 0.000 0.574 84 A N -1.542 121.210 122.820 -0.113 0.000 1.969 84 A HA 0.155 4.168 4.320 -0.512 0.000 0.218 84 A C 2.715 180.079 177.584 -0.367 0.000 1.169 84 A CA 3.498 55.273 52.037 -0.436 0.000 0.635 84 A CB -1.019 17.926 19.000 -0.091 0.000 0.810 84 A HN 2.291 nan 8.150 nan 0.000 0.445 85 T N -3.636 110.831 114.554 -0.146 0.000 2.985 85 T HA 0.386 4.429 4.350 -0.512 0.000 0.266 85 T C 1.465 176.110 174.700 -0.092 0.000 1.076 85 T CA 1.242 63.281 62.100 -0.102 0.000 1.135 85 T CB -0.749 68.093 68.868 -0.044 0.000 0.890 85 T HN 1.854 nan 8.240 nan 0.000 0.480 86 G N 1.366 110.142 108.800 -0.040 0.000 2.601 86 G HA2 -0.264 3.389 3.960 -0.512 0.000 0.252 86 G HA3 -0.264 3.389 3.960 -0.512 0.000 0.252 86 G C -0.298 174.584 174.900 -0.030 0.000 1.294 86 G CA 0.203 45.287 45.100 -0.025 0.000 0.912 86 G HN 1.090 nan 8.290 nan 0.000 0.574 87 H N 1.046 119.963 119.070 -0.256 0.000 2.716 87 H HA 0.571 4.825 4.556 -0.503 0.000 0.260 87 H C -2.530 172.681 175.328 -0.195 0.000 1.280 87 H CA -1.479 54.419 56.048 -0.250 0.000 1.506 87 H CB 1.237 30.733 29.762 -0.444 0.000 1.514 87 H HN 0.397 nan 8.280 nan 0.000 0.502 88 P HA 0.067 nan 4.420 nan 0.000 0.262 88 P C 0.899 178.152 177.300 -0.077 0.000 1.182 88 P CA 1.959 64.977 63.100 -0.137 0.000 0.761 88 P CB 0.904 32.515 31.700 -0.147 0.000 0.795 89 G N 2.624 111.400 108.800 -0.039 0.000 2.254 89 G HA2 -0.231 3.422 3.960 -0.512 0.000 0.225 89 G HA3 -0.231 3.422 3.960 -0.512 0.000 0.225 89 G C 0.600 175.495 174.900 -0.008 0.000 1.003 89 G CA 0.127 45.221 45.100 -0.009 0.000 0.622 89 G HN 0.443 nan 8.290 nan 0.000 0.507 90 I N -0.145 120.413 120.570 -0.019 0.000 3.878 90 I HA 0.404 4.267 4.170 -0.512 0.000 0.273 90 I C 0.437 176.400 176.117 -0.257 0.000 1.165 90 I CA 0.421 61.649 61.300 -0.119 0.000 1.360 90 I CB -0.151 37.743 38.000 -0.175 0.000 1.539 90 I HN 0.022 nan 8.210 nan 0.000 0.447 91 I N 4.200 124.596 120.570 -0.291 0.000 2.382 91 I HA 0.359 4.222 4.170 -0.512 0.000 0.286 91 I C -2.430 173.573 176.117 -0.190 0.000 1.002 91 I CA -2.185 58.902 61.300 -0.354 0.000 1.135 91 I CB 1.081 38.717 38.000 -0.607 0.000 1.288 91 I HN -0.132 nan 8.210 nan 0.000 0.448 92 P HA 0.322 nan 4.420 nan 0.000 0.274 92 P C -2.666 174.591 177.300 -0.072 0.000 1.256 92 P CA -1.672 61.382 63.100 -0.076 0.000 0.795 92 P CB -0.499 31.178 31.700 -0.039 0.000 1.038 93 P HA -0.008 nan 4.420 nan 0.000 0.266 93 P C -0.149 177.092 177.300 -0.098 0.000 1.195 93 P CA 0.777 63.765 63.100 -0.187 0.000 0.768 93 P CB -0.376 31.221 31.700 -0.171 0.000 0.838 94 H N -1.273 117.820 119.070 0.037 0.000 2.791 94 H HA -0.188 4.060 4.556 -0.512 0.000 0.302 94 H C 0.149 175.503 175.328 0.042 0.000 1.198 94 H CA 0.707 56.780 56.048 0.041 0.000 1.145 94 H CB -1.893 27.885 29.762 0.027 0.000 1.385 94 H HN 0.550 nan 8.280 nan 0.000 0.409 95 A N 1.126 124.011 122.820 0.108 0.000 2.366 95 A HA 0.426 4.439 4.320 -0.512 0.000 0.272 95 A C 0.764 178.415 177.584 0.112 0.000 1.135 95 A CA -0.085 52.006 52.037 0.088 0.000 0.804 95 A CB 0.514 19.536 19.000 0.036 0.000 1.064 95 A HN 0.251 nan 8.150 nan 0.000 0.499 96 T N 3.752 118.366 114.554 0.100 0.000 2.832 96 T HA 0.472 4.515 4.350 -0.512 0.000 0.296 96 T C 0.022 174.800 174.700 0.132 0.000 0.968 96 T CA 0.274 62.438 62.100 0.106 0.000 1.107 96 T CB -0.042 68.873 68.868 0.077 0.000 0.916 96 T HN 0.432 nan 8.240 nan 0.000 0.517 97 L N 2.798 124.133 121.223 0.187 0.000 2.333 97 L HA 0.768 4.801 4.340 -0.512 0.000 0.269 97 L C -0.606 176.420 176.870 0.261 0.000 1.010 97 L CA -1.294 53.709 54.840 0.273 0.000 0.818 97 L CB 1.898 44.237 42.059 0.467 0.000 1.306 97 L HN 0.287 nan 8.230 nan 0.000 0.430 98 V N 1.706 121.757 119.914 0.229 0.000 2.483 98 V HA 0.437 4.250 4.120 -0.512 0.000 0.297 98 V C -1.002 175.169 176.094 0.129 0.000 1.027 98 V CA -0.362 62.040 62.300 0.170 0.000 0.855 98 V CB 1.655 33.523 31.823 0.075 0.000 0.995 98 V HN 0.357 nan 8.190 nan 0.000 0.424 99 F N 2.598 122.511 119.950 -0.061 0.000 2.467 99 F HA 0.463 3.309 4.527 -2.802 0.000 0.336 99 F C 0.206 175.963 175.800 -0.072 0.000 1.123 99 F CA -1.019 56.893 58.000 -0.146 0.000 0.964 99 F CB 1.637 40.439 39.000 -0.330 0.000 1.136 99 F HN 0.457 nan 8.300 nan 0.000 0.447 100 D N 3.967 124.395 120.400 0.046 0.000 2.380 100 D HA 0.400 4.733 4.640 -0.512 0.000 0.230 100 D C -1.112 175.272 176.300 0.139 0.000 1.154 100 D CA 0.058 54.097 54.000 0.066 0.000 0.859 100 D CB 0.917 41.716 40.800 -0.002 0.000 1.045 100 D HN 0.195 nan 8.370 nan 0.000 0.495 101 V N 3.944 123.973 119.914 0.192 0.000 2.604 101 V HA 0.396 4.209 4.120 -0.512 0.000 0.305 101 V C -0.008 176.228 176.094 0.237 0.000 1.043 101 V CA -0.952 61.520 62.300 0.286 0.000 0.888 101 V CB 1.870 33.907 31.823 0.358 0.000 0.995 101 V HN 0.512 nan 8.190 nan 0.000 0.429 102 E N 3.088 123.443 120.200 0.260 0.000 2.176 102 E HA 0.485 4.528 4.350 -0.512 0.000 0.267 102 E C -1.456 175.265 176.600 0.202 0.000 0.893 102 E CA -0.921 55.597 56.400 0.197 0.000 0.761 102 E CB 1.892 31.697 29.700 0.175 0.000 1.133 102 E HN 0.590 nan 8.360 nan 0.000 0.409 103 L N 6.674 127.981 121.223 0.140 0.000 2.295 103 L HA 0.206 4.239 4.340 -0.512 0.000 0.288 103 L C 0.013 176.911 176.870 0.047 0.000 1.079 103 L CA 0.354 55.249 54.840 0.092 0.000 0.830 103 L CB 0.319 42.411 42.059 0.054 0.000 1.200 103 L HN 0.821 nan 8.230 nan 0.000 0.438 104 L N 4.426 125.675 121.223 0.043 0.000 2.102 104 L HA 0.133 4.166 4.340 -0.512 0.000 0.202 104 L C 0.692 177.554 176.870 -0.013 0.000 1.076 104 L CA 0.636 55.490 54.840 0.023 0.000 0.761 104 L CB -0.406 41.665 42.059 0.020 0.000 0.921 104 L HN 0.691 nan 8.230 nan 0.000 0.444 105 K N -0.775 119.603 120.400 -0.037 0.000 2.658 105 K HA 0.544 4.557 4.320 -0.512 0.000 0.293 105 K C -1.584 174.965 176.600 -0.085 0.000 1.026 105 K CA -0.845 55.408 56.287 -0.056 0.000 0.871 105 K CB 1.511 33.982 32.500 -0.049 0.000 1.524 105 K HN -0.159 nan 8.250 nan 0.000 0.400 106 L N 1.211 122.383 121.223 -0.085 0.000 2.346 106 L HA 0.552 4.585 4.340 -0.512 0.000 0.274 106 L C -0.335 176.480 176.870 -0.092 0.000 1.007 106 L CA -0.476 54.302 54.840 -0.104 0.000 0.818 106 L CB 1.857 43.862 42.059 -0.090 0.000 1.284 106 L HN 0.900 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.135 120.200 -0.108 0.000 2.725 107 E HA 0.000 4.043 4.350 -0.512 0.000 0.291 107 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 107 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440