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 1osc_1_D DATA FIRST_RESID 4 DATA SEQUENCE SGYVPGSVSA AFVTCPNEKV AKEIARAVVE KRLAACVNLI PQITSIYEWK DATA SEQUENCE GKIEEDSEVL MMIKTQSSLV PALTEFVRSV HPYEVAEVIA LPVEQGNPPY DATA SEQUENCE LHWVHQVTE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 4 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 5 G N 1.415 110.241 108.800 0.043 0.000 2.689 5 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 5 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 5 G C -0.441 174.504 174.900 0.076 0.000 1.062 5 G CA -0.384 44.741 45.100 0.041 0.000 1.279 5 G HN 1.276 nan 8.290 nan 0.000 0.547 6 Y N 1.705 122.009 120.300 0.007 0.000 2.425 6 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 6 Y C 0.611 176.515 175.900 0.006 0.000 1.157 6 Y CA -0.378 57.732 58.100 0.016 0.000 1.372 6 Y CB 1.047 39.532 38.460 0.041 0.000 1.253 6 Y HN 0.438 nan 8.280 nan 0.000 0.536 7 V N 9.733 129.235 119.914 -0.687 0.000 2.389 7 V HA 0.204 4.324 4.120 0.000 0.000 0.264 7 V C -2.042 173.454 176.094 -0.997 0.000 1.049 7 V CA -1.841 60.094 62.300 -0.608 0.000 0.932 7 V CB 0.297 31.915 31.823 -0.340 0.000 1.011 7 V HN 0.736 nan 8.190 nan 0.000 0.475 8 P HA 0.182 nan 4.420 nan 0.000 0.265 8 P C 1.057 178.256 177.300 -0.168 0.000 1.193 8 P CA 1.230 64.150 63.100 -0.299 0.000 0.765 8 P CB 0.659 32.319 31.700 -0.067 0.000 0.823 9 G N 2.297 111.100 108.800 0.006 0.000 2.179 9 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 9 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 9 G C 1.187 176.107 174.900 0.033 0.000 0.977 9 G CA 0.643 45.770 45.100 0.045 0.000 0.641 9 G HN 0.628 nan 8.290 nan 0.000 0.533 10 S N -1.228 114.447 115.700 -0.041 0.000 2.489 10 S HA 0.483 4.953 4.470 0.000 0.000 0.228 10 S C 0.873 175.554 174.600 0.135 0.000 0.995 10 S CA 0.915 59.114 58.200 -0.003 0.000 0.934 10 S CB 0.491 63.613 63.200 -0.131 0.000 0.771 10 S HN 0.888 nan 8.310 nan 0.000 0.522 11 V N 1.601 121.672 119.914 0.262 0.000 2.581 11 V HA 0.636 4.756 4.120 0.000 0.000 0.303 11 V C -0.239 175.942 176.094 0.144 0.000 1.041 11 V CA -0.549 61.873 62.300 0.204 0.000 0.907 11 V CB 1.933 33.884 31.823 0.213 0.000 0.994 11 V HN 0.391 nan 8.190 nan 0.000 0.442 12 S N 2.048 117.794 115.700 0.078 0.000 2.599 12 S HA 0.853 5.323 4.470 0.000 0.000 0.294 12 S C -0.397 174.219 174.600 0.027 0.000 1.094 12 S CA -0.514 57.723 58.200 0.062 0.000 0.931 12 S CB 1.939 65.168 63.200 0.050 0.000 1.093 12 S HN 1.037 nan 8.310 nan 0.000 0.488 13 A N 1.155 123.984 122.820 0.016 0.000 2.287 13 A HA 0.797 5.117 4.320 0.000 0.000 0.317 13 A C -0.211 177.299 177.584 -0.124 0.000 1.220 13 A CA -0.652 51.332 52.037 -0.089 0.000 0.835 13 A CB 0.351 19.288 19.000 -0.105 0.000 1.180 13 A HN 0.985 nan 8.150 nan 0.000 0.500 14 A N 2.222 124.926 122.820 -0.193 0.000 2.324 14 A HA 0.820 5.140 4.320 0.000 0.000 0.330 14 A C -0.937 176.500 177.584 -0.245 0.000 1.165 14 A CA -0.372 51.608 52.037 -0.095 0.000 0.813 14 A CB 0.360 19.343 19.000 -0.028 0.000 1.197 14 A HN 0.667 nan 8.150 nan 0.000 0.484 15 F N 1.216 121.178 119.950 0.020 0.000 2.443 15 F HA 0.594 5.121 4.527 0.000 0.000 0.335 15 F C 0.021 175.823 175.800 0.004 0.000 1.104 15 F CA -0.444 57.565 58.000 0.015 0.000 1.013 15 F CB 2.371 41.380 39.000 0.014 0.000 1.136 15 F HN 0.262 nan 8.300 nan 0.000 0.470 16 V N 1.992 121.999 119.914 0.155 0.000 2.569 16 V HA 0.347 4.467 4.120 0.000 0.000 0.301 16 V C -0.575 175.567 176.094 0.079 0.000 1.044 16 V CA -0.858 61.490 62.300 0.081 0.000 0.874 16 V CB 2.103 33.962 31.823 0.060 0.000 1.002 16 V HN 0.773 nan 8.190 nan 0.000 0.424 17 T N 4.034 118.611 114.554 0.038 0.000 2.771 17 T HA 0.473 4.823 4.350 0.000 0.000 0.291 17 T C -0.144 174.547 174.700 -0.014 0.000 0.954 17 T CA -0.199 61.918 62.100 0.028 0.000 1.045 17 T CB 0.608 69.495 68.868 0.032 0.000 0.917 17 T HN 0.753 nan 8.240 nan 0.000 0.484 18 C N 5.060 124.331 119.300 -0.049 0.000 2.562 18 C HA 0.521 4.981 4.460 0.000 0.000 0.332 18 C C -0.994 173.916 174.990 -0.134 0.000 1.201 18 C CA -1.611 57.285 59.018 -0.204 0.000 1.803 18 C CB 2.084 29.698 27.740 -0.211 0.000 2.328 18 C HN 0.601 nan 8.230 nan 0.000 0.500 19 P HA -0.043 nan 4.420 nan 0.000 0.222 19 P C -0.257 177.066 177.300 0.038 0.000 1.153 19 P CA 1.471 64.620 63.100 0.082 0.000 0.798 19 P CB 0.117 31.927 31.700 0.183 0.000 0.796 20 N N -2.349 116.339 118.700 -0.019 0.000 3.020 20 N HA 0.096 4.836 4.740 0.000 0.000 0.248 20 N C 0.423 175.918 175.510 -0.026 0.000 1.480 20 N CA -0.774 52.273 53.050 -0.006 0.000 0.874 20 N CB 0.102 38.592 38.487 0.004 0.000 1.433 20 N HN -0.342 nan 8.380 nan 0.000 0.530 21 E N -0.297 119.896 120.200 -0.012 0.000 2.208 21 E HA -0.164 4.186 4.350 0.000 0.000 0.193 21 E C 1.084 177.670 176.600 -0.022 0.000 0.988 21 E CA 0.720 57.112 56.400 -0.014 0.000 0.828 21 E CB 0.039 29.738 29.700 -0.002 0.000 0.763 21 E HN 0.666 nan 8.360 nan 0.000 0.478 22 K N 1.477 121.863 120.400 -0.023 0.000 2.032 22 K HA -0.143 4.177 4.320 0.000 0.000 0.209 22 K C 2.102 178.675 176.600 -0.045 0.000 1.048 22 K CA 1.268 57.539 56.287 -0.026 0.000 0.927 22 K CB -0.101 32.387 32.500 -0.021 0.000 0.712 22 K HN -0.075 nan 8.250 nan 0.000 0.441 23 V N 1.671 121.543 119.914 -0.070 0.000 2.237 23 V HA -0.254 3.866 4.120 0.000 0.000 0.245 23 V C 2.608 178.630 176.094 -0.119 0.000 1.046 23 V CA 1.980 64.209 62.300 -0.119 0.000 1.007 23 V CB -0.842 30.871 31.823 -0.183 0.000 0.638 23 V HN 0.590 nan 8.190 nan 0.000 0.445 24 A N -0.447 122.310 122.820 -0.106 0.000 1.896 24 A HA -0.387 3.933 4.320 0.000 0.000 0.220 24 A C 2.265 179.829 177.584 -0.032 0.000 1.206 24 A CA 2.770 54.767 52.037 -0.066 0.000 0.647 24 A CB -0.705 18.271 19.000 -0.039 0.000 0.828 24 A HN 0.541 nan 8.150 nan 0.000 0.455 25 K N -0.906 119.480 120.400 -0.024 0.000 2.063 25 K HA -0.190 4.130 4.320 0.000 0.000 0.208 25 K C 2.112 178.711 176.600 -0.003 0.000 1.048 25 K CA 1.857 58.139 56.287 -0.009 0.000 0.928 25 K CB -0.156 32.340 32.500 -0.008 0.000 0.713 25 K HN 0.690 nan 8.250 nan 0.000 0.442 26 E N 0.198 120.389 120.200 -0.015 0.000 2.072 26 E HA -0.112 4.238 4.350 0.000 0.000 0.190 26 E C 1.936 178.551 176.600 0.025 0.000 0.982 26 E CA 0.881 57.280 56.400 -0.002 0.000 0.803 26 E CB 0.062 29.748 29.700 -0.023 0.000 0.755 26 E HN 0.260 nan 8.360 nan 0.000 0.453 27 I N 0.876 121.448 120.570 0.004 0.000 2.286 27 I HA -0.248 3.922 4.170 0.000 0.000 0.248 27 I C 2.466 178.641 176.117 0.097 0.000 1.115 27 I CA 0.856 62.193 61.300 0.061 0.000 1.392 27 I CB -0.268 37.727 38.000 -0.009 0.000 1.065 27 I HN 0.100 nan 8.210 nan 0.000 0.418 28 A N 0.876 123.723 122.820 0.045 0.000 1.898 28 A HA -0.166 4.154 4.320 0.000 0.000 0.216 28 A C 2.407 180.010 177.584 0.031 0.000 1.181 28 A CA 1.240 53.300 52.037 0.037 0.000 0.620 28 A CB -0.486 18.526 19.000 0.021 0.000 0.819 28 A HN 0.282 nan 8.150 nan 0.000 0.442 29 R N -0.539 119.978 120.500 0.028 0.000 2.073 29 R HA -0.106 4.235 4.340 0.000 0.000 0.234 29 R C 2.463 178.769 176.300 0.009 0.000 1.134 29 R CA 1.313 57.423 56.100 0.017 0.000 0.952 29 R CB -0.445 29.864 30.300 0.016 0.000 0.850 29 R HN 0.509 nan 8.270 nan 0.000 0.433 30 A N 0.818 123.663 122.820 0.041 0.000 1.930 30 A HA -0.110 4.210 4.320 0.000 0.000 0.217 30 A C 2.300 179.814 177.584 -0.117 0.000 1.175 30 A CA 1.580 53.623 52.037 0.009 0.000 0.627 30 A CB -0.510 18.603 19.000 0.189 0.000 0.815 30 A HN 0.279 nan 8.150 nan 0.000 0.443 31 V N -1.570 118.322 119.914 -0.037 0.000 2.719 31 V HA -0.086 4.034 4.120 0.000 0.000 0.252 31 V C 2.224 178.239 176.094 -0.132 0.000 1.065 31 V CA 1.705 63.925 62.300 -0.133 0.000 1.086 31 V CB -0.967 30.853 31.823 -0.006 0.000 0.700 31 V HN 0.529 nan 8.190 nan 0.000 0.467 32 V N 0.257 120.123 119.914 -0.079 0.000 2.379 32 V HA -0.059 4.061 4.120 0.000 0.000 0.243 32 V C 2.600 178.639 176.094 -0.091 0.000 1.035 32 V CA 2.213 64.466 62.300 -0.078 0.000 1.035 32 V CB -0.346 31.458 31.823 -0.031 0.000 0.673 32 V HN 0.604 nan 8.190 nan 0.000 0.457 33 E N 1.790 121.945 120.200 -0.075 0.000 2.108 33 E HA -0.321 4.029 4.350 0.000 0.000 0.203 33 E C 2.018 178.540 176.600 -0.129 0.000 1.022 33 E CA 2.629 58.978 56.400 -0.085 0.000 0.823 33 E CB -0.623 29.038 29.700 -0.066 0.000 0.744 33 E HN 0.743 nan 8.360 nan 0.000 0.456 34 K N -0.101 120.185 120.400 -0.190 0.000 2.504 34 K HA 0.063 4.383 4.320 0.000 0.000 0.195 34 K C 0.072 176.551 176.600 -0.203 0.000 1.036 34 K CA 0.679 56.826 56.287 -0.234 0.000 0.984 34 K CB -0.002 32.266 32.500 -0.388 0.000 0.788 34 K HN 0.120 nan 8.250 nan 0.000 0.488 35 R N -0.121 120.270 120.500 -0.181 0.000 3.656 35 R HA -0.178 4.162 4.340 0.000 0.000 0.297 35 R C 0.468 176.654 176.300 -0.191 0.000 1.166 35 R CA 0.439 56.427 56.100 -0.186 0.000 0.799 35 R CB -2.569 27.622 30.300 -0.181 0.000 1.285 35 R HN 0.277 nan 8.270 nan 0.000 0.477 36 L N -0.498 120.613 121.223 -0.187 0.000 2.529 36 L HA 0.287 4.627 4.340 0.000 0.000 0.223 36 L C 0.950 177.743 176.870 -0.129 0.000 1.113 36 L CA 0.731 55.475 54.840 -0.160 0.000 0.861 36 L CB 0.369 42.325 42.059 -0.171 0.000 1.012 36 L HN 0.382 nan 8.230 nan 0.000 0.461 37 A N -1.482 121.254 122.820 -0.140 0.000 2.574 37 A HA 0.691 5.011 4.320 0.000 0.000 0.297 37 A C 0.267 177.745 177.584 -0.177 0.000 1.062 37 A CA 0.069 52.030 52.037 -0.127 0.000 0.686 37 A CB 1.162 20.118 19.000 -0.073 0.000 1.285 37 A HN -0.019 nan 8.150 nan 0.000 0.403 38 A N -0.079 122.604 122.820 -0.228 0.000 1.930 38 A HA 0.414 4.734 4.320 0.000 0.000 0.215 38 A C 0.992 178.555 177.584 -0.035 0.000 1.176 38 A CA 1.440 53.260 52.037 -0.361 0.000 0.632 38 A CB -0.540 18.084 19.000 -0.625 0.000 0.819 38 A HN 2.121 nan 8.150 nan 0.000 0.445 39 C N -2.105 117.241 119.300 0.076 0.000 3.241 39 C HA 0.599 5.059 4.460 0.000 0.000 0.348 39 C C -1.814 173.229 174.990 0.089 0.000 1.180 39 C CA -0.537 58.598 59.018 0.195 0.000 1.273 39 C CB 1.004 28.959 27.740 0.359 0.000 1.620 39 C HN 0.379 nan 8.230 nan 0.000 0.510 40 V N 5.807 125.762 119.914 0.067 0.000 2.733 40 V HA 0.567 4.687 4.120 0.000 0.000 0.306 40 V C -1.036 175.072 176.094 0.023 0.000 1.084 40 V CA -0.536 61.777 62.300 0.022 0.000 0.905 40 V CB 2.283 34.115 31.823 0.015 0.000 1.010 40 V HN 0.869 nan 8.190 nan 0.000 0.424 41 N N 4.424 123.124 118.700 0.001 0.000 2.372 41 N HA 0.639 5.380 4.740 0.000 0.000 0.291 41 N C -1.114 174.402 175.510 0.010 0.000 1.024 41 N CA -0.453 52.602 53.050 0.008 0.000 0.873 41 N CB 2.708 41.198 38.487 0.005 0.000 1.206 41 N HN 0.499 nan 8.380 nan 0.000 0.486 42 L N 2.352 123.586 121.223 0.018 0.000 2.295 42 L HA 0.562 4.902 4.340 0.000 0.000 0.285 42 L C 0.056 176.946 176.870 0.033 0.000 1.035 42 L CA -0.618 54.237 54.840 0.025 0.000 0.806 42 L CB 1.119 43.189 42.059 0.017 0.000 1.214 42 L HN 0.344 nan 8.230 nan 0.000 0.426 43 I N 5.194 125.792 120.570 0.047 0.000 2.405 43 I HA 0.312 4.482 4.170 0.000 0.000 0.280 43 I C -2.167 173.978 176.117 0.046 0.000 1.027 43 I CA -1.776 59.556 61.300 0.053 0.000 1.161 43 I CB 1.688 39.736 38.000 0.079 0.000 1.300 43 I HN 0.349 nan 8.210 nan 0.000 0.463 44 P HA 0.224 nan 4.420 nan 0.000 0.278 44 P C -0.372 176.948 177.300 0.034 0.000 1.266 44 P CA -0.267 62.852 63.100 0.030 0.000 0.807 44 P CB 1.096 32.810 31.700 0.023 0.000 1.094 45 Q N -1.963 117.857 119.800 0.033 0.000 2.464 45 Q HA -0.141 4.199 4.340 0.000 0.000 0.246 45 Q C -0.122 175.900 176.000 0.038 0.000 0.763 45 Q CA 0.530 56.352 55.803 0.032 0.000 1.233 45 Q CB -2.414 26.340 28.738 0.027 0.000 1.361 45 Q HN 0.639 nan 8.270 nan 0.000 0.699 46 I N -2.469 118.129 120.570 0.046 0.000 2.532 46 I HA 0.631 4.801 4.170 0.000 0.000 0.292 46 I C -0.075 176.076 176.117 0.057 0.000 1.014 46 I CA -0.352 60.978 61.300 0.050 0.000 1.340 46 I CB 1.783 39.816 38.000 0.056 0.000 1.422 46 I HN -0.044 nan 8.210 nan 0.000 0.528 47 T N 4.466 119.052 114.554 0.054 0.000 2.758 47 T HA 0.371 4.721 4.350 0.000 0.000 0.285 47 T C -0.123 174.625 174.700 0.080 0.000 0.981 47 T CA -0.480 61.658 62.100 0.063 0.000 0.965 47 T CB 1.169 70.064 68.868 0.045 0.000 0.927 47 T HN 0.700 nan 8.240 nan 0.000 0.448 48 S N 3.182 118.954 115.700 0.120 0.000 2.541 48 S HA 0.669 5.139 4.470 0.000 0.000 0.283 48 S C -0.251 174.470 174.600 0.202 0.000 1.196 48 S CA -0.774 57.528 58.200 0.171 0.000 1.062 48 S CB 0.646 63.975 63.200 0.215 0.000 1.009 48 S HN 0.550 nan 8.310 nan 0.000 0.502 49 I N 3.224 123.920 120.570 0.211 0.000 2.569 49 I HA 0.520 4.690 4.170 0.000 0.000 0.290 49 I C -1.475 174.771 176.117 0.215 0.000 1.088 49 I CA -0.842 60.522 61.300 0.107 0.000 1.047 49 I CB 1.906 39.936 38.000 0.050 0.000 1.237 49 I HN 0.839 nan 8.210 nan 0.000 0.421 50 Y N 2.439 122.766 120.300 0.044 0.000 2.641 50 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 50 Y C -1.255 174.700 175.900 0.090 0.000 1.174 50 Y CA -1.308 56.828 58.100 0.060 0.000 1.057 50 Y CB 0.847 39.338 38.460 0.053 0.000 1.322 50 Y HN 0.466 nan 8.280 nan 0.000 0.457 51 E N 2.420 122.705 120.200 0.142 0.000 2.229 51 E HA 0.215 4.565 4.350 0.000 0.000 0.283 51 E C -1.765 175.037 176.600 0.336 0.000 1.030 51 E CA -0.618 55.851 56.400 0.114 0.000 0.836 51 E CB 0.901 30.657 29.700 0.093 0.000 1.068 51 E HN 0.675 nan 8.360 nan 0.000 0.401 52 W N 6.194 127.491 121.300 -0.005 0.000 2.830 52 W HA 0.160 4.820 4.660 -0.000 0.000 0.335 52 W C -0.803 175.722 176.519 0.010 0.000 1.043 52 W CA -0.904 56.478 57.345 0.061 0.000 1.239 52 W CB 0.936 30.495 29.460 0.167 0.000 1.378 52 W HN 0.662 nan 8.180 nan 0.000 0.456 53 K N 3.391 123.352 120.400 -0.732 0.000 3.148 53 K HA -0.221 4.099 4.320 0.000 0.000 0.267 53 K C 0.570 177.018 176.600 -0.254 0.000 0.996 53 K CA 1.205 57.158 56.287 -0.557 0.000 0.737 53 K CB -2.108 30.087 32.500 -0.508 0.000 1.308 53 K HN 1.235 nan 8.250 nan 0.000 0.470 54 G N 0.268 108.958 108.800 -0.184 0.000 2.189 54 G HA2 -0.423 3.537 3.960 0.000 0.000 0.267 54 G HA3 -0.423 3.537 3.960 0.000 0.000 0.267 54 G C -0.011 174.847 174.900 -0.071 0.000 0.975 54 G CA 1.291 46.328 45.100 -0.105 0.000 0.644 54 G HN 0.958 nan 8.290 nan 0.000 0.537 55 K N -0.682 119.679 120.400 -0.064 0.000 2.400 55 K HA 0.795 5.115 4.320 0.000 0.000 0.246 55 K C -0.325 176.244 176.600 -0.051 0.000 0.995 55 K CA -1.500 54.759 56.287 -0.047 0.000 0.840 55 K CB 1.808 34.282 32.500 -0.044 0.000 1.293 55 K HN -0.065 nan 8.250 nan 0.000 0.445 56 I N 2.520 123.050 120.570 -0.066 0.000 2.379 56 I HA 0.190 4.360 4.170 0.000 0.000 0.290 56 I C 0.211 176.226 176.117 -0.169 0.000 1.063 56 I CA 0.029 61.266 61.300 -0.106 0.000 1.351 56 I CB 0.358 38.316 38.000 -0.069 0.000 1.410 56 I HN 0.641 nan 8.210 nan 0.000 0.505 57 E N 5.725 125.715 120.200 -0.350 0.000 2.227 57 E HA 0.512 4.862 4.350 0.000 0.000 0.268 57 E C -0.546 175.845 176.600 -0.349 0.000 0.990 57 E CA -0.523 55.639 56.400 -0.395 0.000 0.856 57 E CB 1.667 30.954 29.700 -0.689 0.000 1.159 57 E HN 0.406 nan 8.360 nan 0.000 0.401 58 E N 1.674 121.776 120.200 -0.163 0.000 2.432 58 E HA 0.248 4.598 4.350 0.000 0.000 0.272 58 E C -1.265 175.348 176.600 0.021 0.000 0.937 58 E CA -0.506 55.864 56.400 -0.051 0.000 0.812 58 E CB 1.283 30.967 29.700 -0.028 0.000 1.377 58 E HN 0.257 nan 8.360 nan 0.000 0.399 59 D N 1.269 121.728 120.400 0.099 0.000 2.272 59 D HA 0.262 4.902 4.640 0.000 0.000 0.247 59 D C -0.086 176.280 176.300 0.111 0.000 0.990 59 D CA -0.511 53.562 54.000 0.121 0.000 0.931 59 D CB 1.826 42.740 40.800 0.191 0.000 1.195 59 D HN 0.310 nan 8.370 nan 0.000 0.477 60 S N 0.034 115.790 115.700 0.094 0.000 2.475 60 S HA 0.659 5.129 4.470 0.000 0.000 0.298 60 S C -0.263 174.392 174.600 0.092 0.000 1.119 60 S CA -0.493 57.755 58.200 0.079 0.000 1.085 60 S CB 1.932 65.166 63.200 0.056 0.000 1.028 60 S HN 0.413 nan 8.310 nan 0.000 0.489 61 E N 1.163 121.414 120.200 0.085 0.000 2.460 61 E HA 0.667 5.017 4.350 0.000 0.000 0.277 61 E C -1.610 175.025 176.600 0.058 0.000 1.010 61 E CA -0.988 55.462 56.400 0.084 0.000 0.838 61 E CB 2.192 31.960 29.700 0.114 0.000 1.448 61 E HN 0.538 nan 8.360 nan 0.000 0.462 62 V N 1.547 121.487 119.914 0.044 0.000 2.680 62 V HA 0.472 4.592 4.120 0.000 0.000 0.309 62 V C -1.211 174.911 176.094 0.046 0.000 1.052 62 V CA -0.839 61.483 62.300 0.036 0.000 0.908 62 V CB 1.718 33.550 31.823 0.015 0.000 1.001 62 V HN 0.416 nan 8.190 nan 0.000 0.431 63 L N 5.146 126.408 121.223 0.065 0.000 2.349 63 L HA 0.679 5.019 4.340 0.000 0.000 0.278 63 L C -0.510 176.418 176.870 0.097 0.000 0.996 63 L CA -0.280 54.622 54.840 0.104 0.000 0.825 63 L CB 1.532 43.675 42.059 0.142 0.000 1.243 63 L HN 0.658 nan 8.230 nan 0.000 0.412 64 M N 6.045 125.696 119.600 0.086 0.000 2.238 64 M HA 0.466 4.946 4.480 0.000 0.000 0.350 64 M C -0.444 175.843 176.300 -0.022 0.000 1.138 64 M CA -0.098 55.222 55.300 0.034 0.000 1.040 64 M CB 1.656 34.266 32.600 0.017 0.000 1.639 64 M HN 0.640 nan 8.290 nan 0.000 0.451 65 M N 5.092 124.621 119.600 -0.118 0.000 2.167 65 M HA 0.572 5.052 4.480 0.000 0.000 0.333 65 M C -1.735 174.419 176.300 -0.245 0.000 1.030 65 M CA -0.353 54.706 55.300 -0.402 0.000 0.963 65 M CB 0.841 33.174 32.600 -0.445 0.000 1.589 65 M HN 0.678 nan 8.290 nan 0.000 0.431 66 I N 4.731 125.154 120.570 -0.246 0.000 2.433 66 I HA 0.415 4.585 4.170 0.000 0.000 0.292 66 I C -0.768 175.289 176.117 -0.101 0.000 1.001 66 I CA -1.078 60.154 61.300 -0.114 0.000 1.119 66 I CB 1.831 39.787 38.000 -0.072 0.000 1.289 66 I HN 0.532 nan 8.210 nan 0.000 0.438 67 K N 3.558 123.936 120.400 -0.037 0.000 2.213 67 K HA 0.703 5.023 4.320 0.000 0.000 0.270 67 K C -0.358 176.214 176.600 -0.045 0.000 1.002 67 K CA -0.482 55.797 56.287 -0.013 0.000 0.868 67 K CB 1.772 34.317 32.500 0.075 0.000 1.093 67 K HN 0.642 nan 8.250 nan 0.000 0.454 68 T N 0.456 114.982 114.554 -0.048 0.000 2.731 68 T HA 0.278 4.628 4.350 0.000 0.000 0.300 68 T C -1.252 173.421 174.700 -0.045 0.000 1.283 68 T CA -0.723 61.328 62.100 -0.081 0.000 1.005 68 T CB 0.743 69.565 68.868 -0.076 0.000 1.420 68 T HN 0.518 nan 8.240 nan 0.000 0.503 69 Q N 1.240 121.006 119.800 -0.057 0.000 2.337 69 Q HA 0.219 4.559 4.340 0.000 0.000 0.270 69 Q C 1.147 177.149 176.000 0.004 0.000 1.002 69 Q CA -0.093 55.707 55.803 -0.004 0.000 0.888 69 Q CB 0.853 29.573 28.738 -0.030 0.000 1.222 69 Q HN 0.659 nan 8.270 nan 0.000 0.400 70 S N 1.162 116.881 115.700 0.033 0.000 2.382 70 S HA -0.201 4.269 4.470 0.000 0.000 0.228 70 S C 1.957 176.564 174.600 0.012 0.000 1.027 70 S CA 1.460 59.676 58.200 0.028 0.000 0.991 70 S CB -0.208 63.016 63.200 0.039 0.000 0.823 70 S HN 0.840 nan 8.310 nan 0.000 0.469 71 S N 1.324 117.029 115.700 0.009 0.000 2.440 71 S HA -0.036 4.434 4.470 0.000 0.000 0.240 71 S C 1.386 175.977 174.600 -0.015 0.000 1.014 71 S CA 0.782 58.981 58.200 -0.002 0.000 0.980 71 S CB -0.324 62.876 63.200 -0.000 0.000 0.775 71 S HN 0.261 nan 8.310 nan 0.000 0.499 72 L N 1.090 122.297 121.223 -0.026 0.000 2.607 72 L HA 0.372 4.712 4.340 0.000 0.000 0.228 72 L C 2.139 178.998 176.870 -0.017 0.000 1.123 72 L CA 0.121 54.939 54.840 -0.036 0.000 0.890 72 L CB -0.618 41.401 42.059 -0.066 0.000 1.103 72 L HN 0.202 nan 8.230 nan 0.000 0.468 73 V N 0.977 120.889 119.914 -0.004 0.000 2.343 73 V HA -0.172 3.948 4.120 0.000 0.000 0.247 73 V C -0.084 176.019 176.094 0.015 0.000 1.051 73 V CA 1.728 64.033 62.300 0.008 0.000 1.036 73 V CB -1.405 30.428 31.823 0.016 0.000 0.654 73 V HN 0.312 nan 8.190 nan 0.000 0.451 74 P HA -0.183 nan 4.420 nan 0.000 0.215 74 P C 1.685 178.999 177.300 0.023 0.000 1.157 74 P CA 2.239 65.348 63.100 0.015 0.000 0.874 74 P CB -0.144 31.561 31.700 0.009 0.000 0.790 75 A N -0.817 122.013 122.820 0.017 0.000 1.929 75 A HA -0.107 4.213 4.320 0.000 0.000 0.216 75 A C 2.244 179.866 177.584 0.064 0.000 1.176 75 A CA 0.908 52.963 52.037 0.029 0.000 0.628 75 A CB -1.606 17.394 19.000 -0.001 0.000 0.816 75 A HN 0.104 nan 8.150 nan 0.000 0.444 76 L N -0.257 120.993 121.223 0.045 0.000 1.997 76 L HA -0.246 4.094 4.340 0.000 0.000 0.216 76 L C 2.659 179.601 176.870 0.120 0.000 1.074 76 L CA 2.372 57.263 54.840 0.086 0.000 0.763 76 L CB -0.637 41.448 42.059 0.043 0.000 0.890 76 L HN 0.413 nan 8.230 nan 0.000 0.434 77 T N -0.716 113.880 114.554 0.069 0.000 2.746 77 T HA -0.224 4.126 4.350 0.000 0.000 0.267 77 T C 1.673 176.402 174.700 0.048 0.000 1.039 77 T CA 1.601 63.730 62.100 0.048 0.000 1.142 77 T CB -0.238 68.646 68.868 0.026 0.000 0.866 77 T HN 0.562 nan 8.240 nan 0.000 0.444 78 E N 0.460 120.700 120.200 0.067 0.000 2.150 78 E HA -0.148 4.202 4.350 0.000 0.000 0.193 78 E C 2.049 178.697 176.600 0.079 0.000 0.985 78 E CA 0.966 57.400 56.400 0.056 0.000 0.814 78 E CB -0.411 29.326 29.700 0.061 0.000 0.752 78 E HN 0.567 nan 8.360 nan 0.000 0.466 79 F N 1.574 121.519 119.950 -0.008 0.000 2.234 79 F HA -0.033 4.494 4.527 0.000 0.000 0.296 79 F C 2.077 177.880 175.800 0.005 0.000 1.089 79 F CA 0.794 58.791 58.000 -0.006 0.000 1.343 79 F CB -0.096 38.896 39.000 -0.014 0.000 1.040 79 F HN -0.161 nan 8.300 nan 0.000 0.498 80 V N 1.514 121.375 119.914 -0.088 0.000 2.287 80 V HA -0.316 3.804 4.120 0.000 0.000 0.248 80 V C 2.560 178.564 176.094 -0.151 0.000 1.053 80 V CA 2.227 64.442 62.300 -0.142 0.000 1.027 80 V CB -0.758 31.074 31.823 0.016 0.000 0.646 80 V HN 0.296 nan 8.190 nan 0.000 0.447 81 R N 0.621 121.060 120.500 -0.102 0.000 2.105 81 R HA -0.143 4.197 4.340 0.000 0.000 0.239 81 R C 2.421 178.660 176.300 -0.102 0.000 1.135 81 R CA 1.780 57.831 56.100 -0.081 0.000 0.967 81 R CB -0.506 29.764 30.300 -0.052 0.000 0.861 81 R HN 0.689 nan 8.270 nan 0.000 0.442 82 S N -0.893 114.703 115.700 -0.173 0.000 2.603 82 S HA 0.042 4.512 4.470 0.000 0.000 0.220 82 S C 1.493 175.973 174.600 -0.199 0.000 0.967 82 S CA 0.194 58.303 58.200 -0.152 0.000 0.920 82 S CB 0.793 63.923 63.200 -0.118 0.000 0.773 82 S HN 0.079 nan 8.310 nan 0.000 0.529 83 V N -0.136 119.613 119.914 -0.276 0.000 3.408 83 V HA 0.319 4.439 4.120 0.000 0.000 0.263 83 V C 0.084 176.067 176.094 -0.186 0.000 1.503 83 V CA -0.177 61.940 62.300 -0.305 0.000 1.046 83 V CB 0.151 31.572 31.823 -0.670 0.000 0.851 83 V HN 0.647 nan 8.190 nan 0.000 0.435 84 H N 2.803 121.748 119.070 -0.208 0.000 2.646 84 H HA 0.266 4.822 4.556 0.000 0.000 0.325 84 H C -1.285 173.992 175.328 -0.085 0.000 1.075 84 H CA -1.347 54.602 56.048 -0.165 0.000 1.421 84 H CB 1.841 31.498 29.762 -0.174 0.000 1.461 84 H HN 0.076 nan 8.280 nan 0.000 0.525 85 P HA -0.162 nan 4.420 nan 0.000 0.231 85 P C 0.196 177.704 177.300 0.347 0.000 1.158 85 P CA 0.944 64.124 63.100 0.133 0.000 0.763 85 P CB 0.243 31.979 31.700 0.060 0.000 0.805 86 Y N -0.180 120.260 120.300 0.234 0.000 2.482 86 Y HA 0.102 4.652 4.550 0.000 0.000 0.270 86 Y C 1.746 177.600 175.900 -0.076 0.000 1.152 86 Y CA -0.328 57.798 58.100 0.043 0.000 1.292 86 Y CB -0.325 38.112 38.460 -0.038 0.000 1.070 86 Y HN -0.050 nan 8.280 nan 0.000 0.528 87 E N -0.797 119.451 120.200 0.081 0.000 3.811 87 E HA -0.228 4.122 4.350 0.000 0.000 0.301 87 E C -0.472 176.095 176.600 -0.054 0.000 0.657 87 E CA 1.499 57.893 56.400 -0.009 0.000 1.066 87 E CB -1.135 28.547 29.700 -0.029 0.000 1.589 87 E HN 0.070 nan 8.360 nan 0.000 0.431 88 V N 0.147 120.013 119.914 -0.080 0.000 2.467 88 V HA 0.660 4.780 4.120 0.000 0.000 0.260 88 V C -0.038 175.985 176.094 -0.118 0.000 0.963 88 V CA -0.155 62.086 62.300 -0.100 0.000 0.856 88 V CB 0.908 32.658 31.823 -0.123 0.000 1.087 88 V HN 0.384 nan 8.190 nan 0.000 0.467 89 A N 2.114 124.830 122.820 -0.173 0.000 2.440 89 A HA 0.373 4.693 4.320 0.000 0.000 0.251 89 A C 0.479 177.933 177.584 -0.217 0.000 1.089 89 A CA -0.091 51.742 52.037 -0.341 0.000 0.779 89 A CB 0.195 18.739 19.000 -0.760 0.000 1.022 89 A HN 0.779 nan 8.150 nan 0.000 0.492 90 E N 1.936 122.028 120.200 -0.181 0.000 2.168 90 E HA 0.275 4.625 4.350 0.000 0.000 0.254 90 E C -1.089 175.473 176.600 -0.064 0.000 1.228 90 E CA 0.060 56.402 56.400 -0.096 0.000 0.956 90 E CB -0.032 29.632 29.700 -0.059 0.000 1.031 90 E HN 0.365 nan 8.360 nan 0.000 0.441 91 V N 7.242 127.135 119.914 -0.034 0.000 2.444 91 V HA 0.421 4.541 4.120 0.000 0.000 0.294 91 V C 0.069 176.188 176.094 0.043 0.000 1.022 91 V CA -0.766 61.541 62.300 0.013 0.000 0.850 91 V CB 1.116 32.939 31.823 0.000 0.000 0.992 91 V HN 0.526 nan 8.190 nan 0.000 0.426 92 I N 1.823 122.452 120.570 0.099 0.000 2.647 92 I HA 1.044 5.214 4.170 0.000 0.000 0.295 92 I C -0.441 175.776 176.117 0.165 0.000 1.078 92 I CA -0.877 60.491 61.300 0.113 0.000 1.048 92 I CB 2.397 40.456 38.000 0.099 0.000 1.239 92 I HN 0.601 nan 8.210 nan 0.000 0.421 93 A N 6.027 128.922 122.820 0.125 0.000 2.374 93 A HA 0.862 5.182 4.320 0.000 0.000 0.305 93 A C -1.425 176.231 177.584 0.120 0.000 1.053 93 A CA -0.498 51.608 52.037 0.115 0.000 0.726 93 A CB 1.565 20.605 19.000 0.068 0.000 1.229 93 A HN 0.648 nan 8.150 nan 0.000 0.431 94 L N 3.849 125.158 121.223 0.142 0.000 2.356 94 L HA 0.572 4.912 4.340 0.000 0.000 0.277 94 L C -2.268 174.671 176.870 0.115 0.000 0.996 94 L CA -1.412 53.514 54.840 0.143 0.000 0.822 94 L CB 2.358 44.549 42.059 0.220 0.000 1.256 94 L HN 0.495 nan 8.230 nan 0.000 0.413 95 P HA 0.160 nan 4.420 nan 0.000 0.280 95 P C -0.766 176.608 177.300 0.124 0.000 1.244 95 P CA -0.311 62.851 63.100 0.103 0.000 0.784 95 P CB 1.381 33.131 31.700 0.085 0.000 0.913 96 V N 4.737 124.745 119.914 0.155 0.000 2.389 96 V HA 0.050 4.170 4.120 0.000 0.000 0.264 96 V C 1.604 177.862 176.094 0.274 0.000 1.049 96 V CA 0.241 62.645 62.300 0.173 0.000 0.932 96 V CB 0.420 32.321 31.823 0.131 0.000 1.011 96 V HN 0.547 nan 8.190 nan 0.000 0.475 97 E N 2.979 123.304 120.200 0.208 0.000 2.122 97 E HA 0.065 4.415 4.350 0.000 0.000 0.190 97 E C 0.470 177.273 176.600 0.339 0.000 0.977 97 E CA 0.709 57.250 56.400 0.235 0.000 0.820 97 E CB 0.491 30.270 29.700 0.132 0.000 0.770 97 E HN 0.758 nan 8.360 nan 0.000 0.462 98 Q N -1.553 118.371 119.800 0.208 0.000 2.553 98 Q HA 0.631 4.971 4.340 0.000 0.000 0.293 98 Q C -0.277 175.687 176.000 -0.060 0.000 1.038 98 Q CA -0.601 55.279 55.803 0.128 0.000 0.777 98 Q CB 2.843 31.635 28.738 0.091 0.000 1.487 98 Q HN 0.144 nan 8.270 nan 0.000 0.426 99 G N 0.527 109.260 108.800 -0.112 0.000 2.360 99 G HA2 0.020 3.980 3.960 0.000 0.000 0.276 99 G HA3 0.020 3.980 3.960 0.000 0.000 0.276 99 G C -1.779 173.088 174.900 -0.055 0.000 1.256 99 G CA -0.925 44.126 45.100 -0.082 0.000 0.890 99 G HN 0.585 nan 8.290 nan 0.000 0.486 100 N N 1.342 120.040 118.700 -0.003 0.000 2.401 100 N HA 0.330 5.070 4.740 0.000 0.000 0.255 100 N C -1.431 174.124 175.510 0.076 0.000 1.110 100 N CA -1.545 51.528 53.050 0.038 0.000 0.949 100 N CB 1.979 40.487 38.487 0.036 0.000 1.110 100 N HN 0.001 nan 8.380 nan 0.000 0.490 101 P HA -0.124 nan 4.420 nan 0.000 0.215 101 P C -1.575 175.814 177.300 0.148 0.000 1.157 101 P CA 1.374 64.532 63.100 0.097 0.000 0.868 101 P CB -0.594 31.164 31.700 0.097 0.000 0.788 102 P HA -0.189 nan 4.420 nan 0.000 0.220 102 P C 1.506 178.964 177.300 0.263 0.000 1.148 102 P CA 1.242 64.461 63.100 0.198 0.000 0.803 102 P CB -0.437 31.344 31.700 0.135 0.000 0.782 103 Y N 0.913 121.280 120.300 0.112 0.000 2.181 103 Y HA -0.140 4.411 4.550 0.000 0.000 0.288 103 Y C 2.121 178.156 175.900 0.226 0.000 1.146 103 Y CA 1.255 59.443 58.100 0.146 0.000 1.164 103 Y CB -0.879 37.609 38.460 0.048 0.000 0.982 103 Y HN -0.252 nan 8.280 nan 0.000 0.515 104 L N -0.401 120.850 121.223 0.046 0.000 2.156 104 L HA -0.140 4.200 4.340 0.000 0.000 0.208 104 L C 2.321 179.233 176.870 0.070 0.000 1.095 104 L CA 1.952 56.754 54.840 -0.063 0.000 0.770 104 L CB -1.714 40.223 42.059 -0.203 0.000 0.914 104 L HN 0.387 nan 8.230 nan 0.000 0.439 105 H N -1.950 117.163 119.070 0.072 0.000 2.389 105 H HA -0.254 4.302 4.556 0.000 0.000 0.299 105 H C 2.070 177.457 175.328 0.098 0.000 1.081 105 H CA 1.938 58.039 56.048 0.089 0.000 1.345 105 H CB -0.227 29.589 29.762 0.089 0.000 1.393 105 H HN 0.333 nan 8.280 nan 0.000 0.520 106 W N 0.639 121.843 121.300 -0.161 0.000 2.335 106 W HA -0.214 4.446 4.660 0.000 0.000 0.311 106 W C 2.046 178.409 176.519 -0.260 0.000 1.213 106 W CA 2.200 59.419 57.345 -0.210 0.000 1.274 106 W CB -0.760 28.618 29.460 -0.137 0.000 1.148 106 W HN 0.043 nan 8.180 nan 0.000 0.498 107 V N 0.653 120.313 119.914 -0.424 0.000 2.252 107 V HA -0.417 3.703 4.120 0.000 0.000 0.249 107 V C 2.313 178.143 176.094 -0.440 0.000 1.056 107 V CA 2.574 64.521 62.300 -0.588 0.000 1.022 107 V CB -1.546 30.055 31.823 -0.369 0.000 0.641 107 V HN 0.379 nan 8.190 nan 0.000 0.445 108 H N -0.325 118.542 119.070 -0.338 0.000 2.289 108 H HA -0.212 4.344 4.556 0.000 0.000 0.296 108 H C 2.443 177.566 175.328 -0.342 0.000 1.091 108 H CA 2.324 58.207 56.048 -0.275 0.000 1.274 108 H CB -0.032 29.617 29.762 -0.189 0.000 1.364 108 H HN 0.291 nan 8.280 nan 0.000 0.490 109 Q N -0.087 119.503 119.800 -0.350 0.000 2.030 109 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 109 Q C 2.560 178.331 176.000 -0.381 0.000 0.986 109 Q CA 1.710 57.310 55.803 -0.338 0.000 0.843 109 Q CB -0.847 27.703 28.738 -0.315 0.000 0.904 109 Q HN 0.605 nan 8.270 nan 0.000 0.420 110 V N -1.156 118.422 119.914 -0.560 0.000 3.573 110 V HA 0.079 4.199 4.120 0.000 0.000 0.270 110 V C 1.220 177.057 176.094 -0.428 0.000 1.221 110 V CA 1.494 63.483 62.300 -0.518 0.000 1.163 110 V CB -0.609 30.770 31.823 -0.741 0.000 0.847 110 V HN 0.386 nan 8.190 nan 0.000 0.468 111 T N -4.055 110.246 114.554 -0.422 0.000 3.170 111 T HA 0.322 4.672 4.350 0.000 0.000 0.288 111 T C 0.410 174.907 174.700 -0.337 0.000 0.992 111 T CA -0.135 61.759 62.100 -0.343 0.000 0.909 111 T CB 0.511 69.188 68.868 -0.318 0.000 1.133 111 T HN 0.401 nan 8.240 nan 0.000 0.530 112 E N 0.000 119.977 120.200 -0.371 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.175 56.400 -0.374 0.000 0.976 112 E CB 0.000 29.447 29.700 -0.422 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440