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 2iec_1_B DATA FIRST_RESID 7 DATA SEQUENCE YFKRLSDRER AIFEAGITLG AIYHQFCGTP VSPGTAEEVA KCIERAALLQ DATA SEQUENCE PcVIDARVEV DVSSXXTDNY GGYTEVSGRN LRVTIVTRcG EWEAVGKLEF DATA SEQUENCE IEELNYPLMW VEEIRR 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.468 175.900 -0.721 0.000 1.272 7 Y CA 0.000 57.799 58.100 -0.502 0.000 1.940 7 Y CB 0.000 38.057 38.460 -0.671 0.000 1.050 8 F N 0.350 120.361 119.950 0.103 0.000 2.764 8 F HA 0.391 4.918 4.527 -0.000 0.000 0.310 8 F C 1.439 177.249 175.800 0.018 0.000 1.124 8 F CA -0.737 57.294 58.000 0.051 0.000 1.252 8 F CB 0.252 39.293 39.000 0.069 0.000 1.010 8 F HN -0.183 nan 8.300 nan 0.000 0.518 9 K N 0.392 120.843 120.400 0.085 0.000 2.103 9 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 9 K C 1.649 178.275 176.600 0.043 0.000 1.048 9 K CA 1.457 57.772 56.287 0.046 0.000 0.930 9 K CB 0.060 32.550 32.500 -0.017 0.000 0.716 9 K HN 0.292 nan 8.250 nan 0.000 0.444 10 R N -0.437 120.081 120.500 0.031 0.000 2.373 10 R HA 0.147 4.487 4.340 -0.000 0.000 0.221 10 R C -0.143 176.173 176.300 0.027 0.000 0.893 10 R CA -0.342 55.769 56.100 0.017 0.000 1.049 10 R CB 0.367 30.661 30.300 -0.010 0.000 1.119 10 R HN -0.036 nan 8.270 nan 0.000 0.535 11 L N 2.441 123.701 121.223 0.062 0.000 2.410 11 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 11 L C 0.399 177.303 176.870 0.056 0.000 1.144 11 L CA 0.209 55.088 54.840 0.065 0.000 0.863 11 L CB 0.912 43.060 42.059 0.149 0.000 1.140 11 L HN 0.116 nan 8.230 nan 0.000 0.463 12 S N 2.195 117.898 115.700 0.005 0.000 2.600 12 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 12 S C 0.761 175.357 174.600 -0.006 0.000 1.325 12 S CA -0.426 57.770 58.200 -0.007 0.000 1.002 12 S CB 0.707 63.867 63.200 -0.067 0.000 0.921 12 S HN 0.689 nan 8.310 nan 0.000 0.554 13 D N 0.722 121.146 120.400 0.041 0.000 2.144 13 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 13 D C 1.972 178.282 176.300 0.017 0.000 0.984 13 D CA 1.102 55.154 54.000 0.086 0.000 0.834 13 D CB -0.330 40.611 40.800 0.234 0.000 0.955 13 D HN 0.668 nan 8.370 nan 0.000 0.465 14 R N 0.862 121.190 120.500 -0.286 0.000 2.083 14 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 14 R C 1.924 178.062 176.300 -0.270 0.000 1.137 14 R CA 1.410 57.133 56.100 -0.629 0.000 0.951 14 R CB 0.031 29.510 30.300 -1.368 0.000 0.851 14 R HN 0.185 nan 8.270 nan 0.000 0.434 15 E N -0.412 119.674 120.200 -0.191 0.000 2.077 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 2.175 178.787 176.600 0.019 0.000 0.989 15 E CA 0.922 57.274 56.400 -0.081 0.000 0.800 15 E CB -0.063 29.594 29.700 -0.070 0.000 0.746 15 E HN 0.241 nan 8.360 nan 0.000 0.452 16 R N 0.396 120.910 120.500 0.022 0.000 2.092 16 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 16 R C 2.240 178.597 176.300 0.095 0.000 1.119 16 R CA 1.030 57.176 56.100 0.077 0.000 0.970 16 R CB -0.139 30.132 30.300 -0.048 0.000 0.864 16 R HN 0.134 nan 8.270 nan 0.000 0.440 17 A N 1.374 124.229 122.820 0.058 0.000 1.883 17 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 17 A C 2.128 179.748 177.584 0.061 0.000 1.186 17 A CA 1.548 53.624 52.037 0.065 0.000 0.624 17 A CB -0.587 18.476 19.000 0.105 0.000 0.822 17 A HN 0.318 nan 8.150 nan 0.000 0.444 18 I N -1.975 118.630 120.570 0.059 0.000 2.163 18 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 18 I C 2.390 178.576 176.117 0.114 0.000 1.085 18 I CA 1.803 63.143 61.300 0.066 0.000 1.347 18 I CB -0.419 37.610 38.000 0.049 0.000 1.044 18 I HN 0.440 nan 8.210 nan 0.000 0.408 19 F N 2.137 122.088 119.950 0.001 0.000 2.113 19 F HA -0.187 4.340 4.527 0.000 0.000 0.297 19 F C 2.564 178.377 175.800 0.021 0.000 1.103 19 F CA 1.630 59.643 58.000 0.022 0.000 1.248 19 F CB -0.291 38.737 39.000 0.046 0.000 0.999 19 F HN -0.008 nan 8.300 nan 0.000 0.475 20 E N 0.627 120.813 120.200 -0.024 0.000 2.153 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 20 E C 2.380 178.918 176.600 -0.104 0.000 0.988 20 E CA 1.080 57.409 56.400 -0.119 0.000 0.811 20 E CB -0.844 28.839 29.700 -0.028 0.000 0.746 20 E HN 0.509 nan 8.360 nan 0.000 0.466 21 A N 1.334 124.121 122.820 -0.055 0.000 1.873 21 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 21 A C 2.525 180.067 177.584 -0.071 0.000 1.186 21 A CA 1.805 53.811 52.037 -0.053 0.000 0.616 21 A CB -1.127 17.853 19.000 -0.033 0.000 0.823 21 A HN 0.331 nan 8.150 nan 0.000 0.442 22 G N 0.181 108.934 108.800 -0.077 0.000 2.459 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 22 G C 1.547 176.371 174.900 -0.126 0.000 1.183 22 G CA 1.221 46.273 45.100 -0.081 0.000 0.776 22 G HN 0.463 nan 8.290 nan 0.000 0.552 23 I N 0.709 121.132 120.570 -0.245 0.000 2.163 23 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 23 I C 3.011 179.066 176.117 -0.103 0.000 1.085 23 I CA 1.685 62.842 61.300 -0.238 0.000 1.347 23 I CB -0.443 37.337 38.000 -0.366 0.000 1.044 23 I HN 0.126 nan 8.210 nan 0.000 0.408 24 T N 1.071 115.575 114.554 -0.083 0.000 2.821 24 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 24 T C 1.899 176.606 174.700 0.013 0.000 1.046 24 T CA 1.130 63.214 62.100 -0.026 0.000 1.139 24 T CB -0.207 68.643 68.868 -0.029 0.000 0.871 24 T HN 0.227 nan 8.240 nan 0.000 0.454 25 L N 0.561 121.783 121.223 -0.002 0.000 2.072 25 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 25 L C 3.053 179.976 176.870 0.088 0.000 1.079 25 L CA 1.226 56.081 54.840 0.026 0.000 0.752 25 L CB -0.991 41.058 42.059 -0.018 0.000 0.906 25 L HN 0.322 nan 8.230 nan 0.000 0.436 26 G N -0.207 108.637 108.800 0.073 0.000 2.440 26 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 26 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 26 G C 1.758 176.804 174.900 0.243 0.000 1.154 26 G CA 0.923 46.121 45.100 0.163 0.000 0.767 26 G HN 0.462 nan 8.290 nan 0.000 0.552 27 A N 0.774 123.675 122.820 0.134 0.000 1.873 27 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 27 A C 2.410 180.096 177.584 0.170 0.000 1.186 27 A CA 1.256 53.365 52.037 0.121 0.000 0.616 27 A CB -0.390 18.644 19.000 0.057 0.000 0.823 27 A HN 0.356 nan 8.150 nan 0.000 0.442 28 I N -1.929 118.762 120.570 0.202 0.000 2.118 28 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 28 I C 2.500 178.794 176.117 0.294 0.000 1.070 28 I CA 2.179 63.660 61.300 0.302 0.000 1.327 28 I CB -0.488 37.629 38.000 0.194 0.000 1.034 28 I HN 0.546 nan 8.210 nan 0.000 0.405 29 Y N 1.069 121.424 120.300 0.091 0.000 2.097 29 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 29 Y C 2.782 178.616 175.900 -0.111 0.000 1.152 29 Y CA 1.910 59.991 58.100 -0.031 0.000 1.136 29 Y CB -0.297 38.095 38.460 -0.114 0.000 0.975 29 Y HN 0.201 nan 8.280 nan 0.000 0.498 30 H N -1.480 117.697 119.070 0.179 0.000 2.482 30 H HA -0.066 4.490 4.556 -0.000 0.000 0.286 30 H C 1.973 177.267 175.328 -0.057 0.000 1.017 30 H CA 1.243 57.327 56.048 0.061 0.000 1.322 30 H CB 0.080 29.910 29.762 0.113 0.000 1.426 30 H HN 0.358 nan 8.280 nan 0.000 0.546 31 Q N 0.452 120.247 119.800 -0.008 0.000 2.119 31 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 31 Q C 1.199 176.934 176.000 -0.442 0.000 0.972 31 Q CA 1.505 57.135 55.803 -0.289 0.000 0.847 31 Q CB -0.078 28.354 28.738 -0.511 0.000 0.903 31 Q HN 0.283 nan 8.270 nan 0.000 0.433 32 F N -1.541 118.364 119.950 -0.075 0.000 2.717 32 F HA 0.262 4.789 4.527 -0.000 0.000 0.297 32 F C 0.658 176.366 175.800 -0.153 0.000 1.113 32 F CA -0.652 57.290 58.000 -0.095 0.000 1.319 32 F CB 0.101 39.054 39.000 -0.079 0.000 1.097 32 F HN -0.142 nan 8.300 nan 0.000 0.595 33 C N 1.366 120.594 119.300 -0.121 0.000 2.611 33 C HA 0.370 4.830 4.460 -0.000 0.000 0.416 33 C C 1.759 176.682 174.990 -0.113 0.000 1.366 33 C CA 1.066 59.944 59.018 -0.234 0.000 1.761 33 C CB -0.415 26.989 27.740 -0.560 0.000 2.619 33 C HN 0.932 nan 8.230 nan 0.000 0.606 34 G N 3.275 112.032 108.800 -0.071 0.000 2.199 34 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 34 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 34 G C 0.144 175.058 174.900 0.023 0.000 0.982 34 G CA 0.327 45.418 45.100 -0.016 0.000 0.632 34 G HN 0.767 nan 8.290 nan 0.000 0.529 35 T N 3.646 118.219 114.554 0.032 0.000 2.853 35 T HA 0.430 4.780 4.350 -0.000 0.000 0.298 35 T C -2.044 172.689 174.700 0.055 0.000 0.978 35 T CA -0.125 62.006 62.100 0.052 0.000 1.152 35 T CB 1.278 70.209 68.868 0.104 0.000 0.914 35 T HN 0.117 nan 8.240 nan 0.000 0.539 36 P HA 0.251 nan 4.420 nan 0.000 0.264 36 P C -0.764 176.543 177.300 0.013 0.000 1.193 36 P CA -0.086 63.033 63.100 0.033 0.000 0.763 36 P CB 0.578 32.133 31.700 -0.242 0.000 0.810 37 V N 2.759 122.730 119.914 0.095 0.000 3.049 37 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 37 V C -0.840 175.305 176.094 0.085 0.000 1.148 37 V CA -0.337 61.992 62.300 0.048 0.000 0.990 37 V CB 2.536 34.375 31.823 0.027 0.000 1.039 37 V HN 0.709 nan 8.190 nan 0.000 0.430 38 S N 3.909 119.633 115.700 0.040 0.000 2.651 38 S HA 0.678 5.147 4.470 -0.000 0.000 0.279 38 S C -2.539 172.069 174.600 0.014 0.000 1.148 38 S CA -1.211 57.015 58.200 0.043 0.000 0.837 38 S CB 1.882 65.107 63.200 0.041 0.000 1.138 38 S HN 0.458 nan 8.310 nan 0.000 0.478 39 P HA -0.008 nan 4.420 nan 0.000 0.217 39 P C 1.469 178.765 177.300 -0.006 0.000 1.148 39 P CA 1.892 64.991 63.100 -0.001 0.000 0.834 39 P CB -0.328 31.371 31.700 -0.001 0.000 0.783 40 G N -1.410 107.386 108.800 -0.006 0.000 2.551 40 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 40 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 40 G C 1.318 176.208 174.900 -0.017 0.000 1.137 40 G CA 1.105 46.198 45.100 -0.012 0.000 0.798 40 G HN 0.356 nan 8.290 nan 0.000 0.536 41 T N -2.463 112.080 114.554 -0.018 0.000 3.081 41 T HA 0.472 4.822 4.350 -0.000 0.000 0.255 41 T C 2.163 176.846 174.700 -0.029 0.000 1.113 41 T CA 1.165 63.250 62.100 -0.025 0.000 1.082 41 T CB 0.402 69.252 68.868 -0.029 0.000 0.939 41 T HN 0.203 nan 8.240 nan 0.000 0.506 42 A N 1.507 124.311 122.820 -0.027 0.000 1.993 42 A HA 0.324 4.644 4.320 -0.000 0.000 0.207 42 A C 2.154 179.713 177.584 -0.041 0.000 1.224 42 A CA 0.375 52.394 52.037 -0.030 0.000 0.749 42 A CB -0.126 18.861 19.000 -0.021 0.000 0.884 42 A HN 0.461 nan 8.150 nan 0.000 0.467 43 E N 0.349 120.528 120.200 -0.036 0.000 2.072 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 43 E C 1.842 178.413 176.600 -0.048 0.000 0.985 43 E CA 1.428 57.804 56.400 -0.040 0.000 0.801 43 E CB -0.115 29.567 29.700 -0.030 0.000 0.750 43 E HN 0.696 nan 8.360 nan 0.000 0.452 44 E N 0.149 120.323 120.200 -0.043 0.000 2.106 44 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 44 E C 2.126 178.689 176.600 -0.062 0.000 0.984 44 E CA 0.878 57.250 56.400 -0.045 0.000 0.806 44 E CB 0.109 29.788 29.700 -0.034 0.000 0.750 44 E HN 0.046 nan 8.360 nan 0.000 0.458 45 V N 1.400 121.273 119.914 -0.068 0.000 2.261 45 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 45 V C 2.363 178.356 176.094 -0.168 0.000 1.047 45 V CA 1.885 64.125 62.300 -0.100 0.000 1.015 45 V CB -0.842 30.934 31.823 -0.079 0.000 0.642 45 V HN 0.352 nan 8.190 nan 0.000 0.446 46 A N -0.401 122.337 122.820 -0.138 0.000 1.903 46 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 46 A C 2.310 179.802 177.584 -0.152 0.000 1.191 46 A CA 2.417 54.365 52.037 -0.149 0.000 0.638 46 A CB -0.533 18.410 19.000 -0.095 0.000 0.823 46 A HN 0.551 nan 8.150 nan 0.000 0.451 47 K N -1.086 119.247 120.400 -0.111 0.000 2.057 47 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 47 K C 2.143 178.683 176.600 -0.099 0.000 1.050 47 K CA 1.441 57.675 56.287 -0.088 0.000 0.935 47 K CB -0.461 32.004 32.500 -0.059 0.000 0.715 47 K HN 0.586 nan 8.250 nan 0.000 0.439 48 C N 0.941 120.174 119.300 -0.111 0.000 2.425 48 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 48 C C 2.587 177.468 174.990 -0.182 0.000 1.280 48 C CA 0.355 59.316 59.018 -0.094 0.000 1.744 48 C CB -0.723 26.989 27.740 -0.047 0.000 1.989 48 C HN 0.399 nan 8.230 nan 0.000 0.491 49 I N 0.803 121.129 120.570 -0.407 0.000 2.179 49 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 49 I C 2.543 178.517 176.117 -0.239 0.000 1.088 49 I CA 1.671 62.605 61.300 -0.611 0.000 1.357 49 I CB -0.662 36.860 38.000 -0.795 0.000 1.051 49 I HN 0.437 nan 8.210 nan 0.000 0.409 50 E N 0.628 120.727 120.200 -0.168 0.000 2.070 50 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 50 E C 2.368 178.938 176.600 -0.050 0.000 1.004 50 E CA 1.420 57.767 56.400 -0.089 0.000 0.805 50 E CB -0.118 29.537 29.700 -0.075 0.000 0.744 50 E HN 0.407 nan 8.360 nan 0.000 0.451 51 R N -0.007 120.468 120.500 -0.043 0.000 2.115 51 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 51 R C 2.332 178.641 176.300 0.014 0.000 1.111 51 R CA 0.880 56.972 56.100 -0.013 0.000 0.976 51 R CB -0.182 30.112 30.300 -0.009 0.000 0.870 51 R HN 0.118 nan 8.270 nan 0.000 0.445 52 A N 1.384 124.226 122.820 0.037 0.000 1.873 52 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 52 A C 2.394 180.022 177.584 0.074 0.000 1.186 52 A CA 1.588 53.684 52.037 0.098 0.000 0.616 52 A CB -0.685 18.463 19.000 0.248 0.000 0.823 52 A HN 0.366 nan 8.150 nan 0.000 0.442 53 A N -0.188 122.664 122.820 0.053 0.000 1.917 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 53 A C 2.096 179.689 177.584 0.014 0.000 1.182 53 A CA 1.696 53.752 52.037 0.032 0.000 0.633 53 A CB -0.727 18.276 19.000 0.004 0.000 0.819 53 A HN 0.489 nan 8.150 nan 0.000 0.448 54 L N -0.633 120.592 121.223 0.005 0.000 2.456 54 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 54 L C 2.128 179.001 176.870 0.004 0.000 1.148 54 L CA 0.344 55.184 54.840 -0.001 0.000 0.825 54 L CB -0.279 41.776 42.059 -0.006 0.000 0.937 54 L HN 0.394 nan 8.230 nan 0.000 0.450 55 L N -1.197 120.034 121.223 0.013 0.000 2.313 55 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 55 L C 1.153 178.030 176.870 0.011 0.000 1.119 55 L CA 0.323 55.172 54.840 0.013 0.000 0.809 55 L CB -0.105 41.966 42.059 0.021 0.000 0.933 55 L HN 0.317 nan 8.230 nan 0.000 0.449 56 Q N 0.325 120.131 119.800 0.010 0.000 2.306 56 Q HA 0.209 4.549 4.340 -0.000 0.000 0.241 56 Q C -2.122 173.876 176.000 -0.004 0.000 0.948 56 Q CA -2.100 53.706 55.803 0.004 0.000 0.886 56 Q CB 0.475 29.215 28.738 0.002 0.000 1.227 56 Q HN -0.077 nan 8.270 nan 0.000 0.457 57 P HA -0.113 nan 4.420 nan 0.000 0.262 57 P C -0.420 176.867 177.300 -0.021 0.000 1.182 57 P CA 0.373 63.465 63.100 -0.013 0.000 0.761 57 P CB 0.325 32.018 31.700 -0.011 0.000 0.795 58 c N 0.903 119.491 118.600 -0.021 0.000 5.467 58 c HA -0.140 4.430 4.570 -0.000 0.000 0.269 58 c C 0.902 174.987 174.090 -0.009 0.000 1.868 58 c CA 0.059 56.378 56.329 -0.016 0.000 1.676 58 c CB -2.445 40.054 42.510 -0.018 0.000 2.513 58 c HN 0.446 nan 8.230 nan 0.000 0.533 59 V N 2.811 122.719 119.914 -0.011 0.000 2.421 59 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 59 V C 1.136 177.224 176.094 -0.009 0.000 1.031 59 V CA 1.471 63.764 62.300 -0.011 0.000 1.032 59 V CB 0.515 32.331 31.823 -0.012 0.000 1.009 59 V HN 0.572 nan 8.190 nan 0.000 0.477 60 I N 0.246 120.811 120.570 -0.009 0.000 4.070 60 I HA 0.557 4.727 4.170 -0.000 0.000 0.328 60 I C 0.312 176.422 176.117 -0.012 0.000 1.298 60 I CA 0.243 61.538 61.300 -0.009 0.000 1.173 60 I CB 0.669 38.665 38.000 -0.007 0.000 1.051 60 I HN 0.540 nan 8.210 nan 0.000 0.409 61 D N 1.078 121.468 120.400 -0.016 0.000 2.736 61 D HA 0.759 5.399 4.640 -0.000 0.000 0.223 61 D C -1.567 174.716 176.300 -0.028 0.000 1.231 61 D CA -0.248 53.739 54.000 -0.021 0.000 0.818 61 D CB 2.586 43.374 40.800 -0.020 0.000 1.587 61 D HN 0.292 nan 8.370 nan 0.000 0.463 62 A N 2.475 125.276 122.820 -0.032 0.000 2.491 62 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 62 A C -1.379 176.178 177.584 -0.044 0.000 1.047 62 A CA -0.805 51.208 52.037 -0.040 0.000 0.735 62 A CB 1.425 20.401 19.000 -0.039 0.000 1.281 62 A HN 0.300 nan 8.150 nan 0.000 0.398 63 R N 1.523 121.994 120.500 -0.049 0.000 2.476 63 R HA 0.630 4.970 4.340 -0.000 0.000 0.305 63 R C -1.365 174.903 176.300 -0.054 0.000 0.965 63 R CA -0.510 55.562 56.100 -0.047 0.000 0.867 63 R CB 1.642 31.919 30.300 -0.037 0.000 1.176 63 R HN 0.480 nan 8.270 nan 0.000 0.447 64 V N 3.284 123.162 119.914 -0.060 0.000 2.656 64 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 64 V C -0.188 175.872 176.094 -0.057 0.000 1.051 64 V CA -0.861 61.398 62.300 -0.068 0.000 0.893 64 V CB 2.435 34.195 31.823 -0.106 0.000 0.999 64 V HN 0.706 nan 8.190 nan 0.000 0.426 65 E N 3.517 123.692 120.200 -0.042 0.000 2.238 65 E HA 0.740 5.090 4.350 -0.000 0.000 0.267 65 E C -1.644 174.935 176.600 -0.034 0.000 0.887 65 E CA -0.923 55.457 56.400 -0.035 0.000 0.769 65 E CB 2.594 32.284 29.700 -0.016 0.000 1.187 65 E HN 0.271 nan 8.360 nan 0.000 0.416 66 V N 2.266 122.156 119.914 -0.040 0.000 2.311 66 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 66 V C -0.610 175.471 176.094 -0.022 0.000 1.022 66 V CA -0.664 61.616 62.300 -0.034 0.000 0.830 66 V CB 1.135 32.931 31.823 -0.046 0.000 1.012 66 V HN 0.727 nan 8.190 nan 0.000 0.452 67 D N 4.955 125.347 120.400 -0.014 0.000 2.494 67 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 67 D C -0.273 176.018 176.300 -0.015 0.000 1.153 67 D CA -0.005 53.989 54.000 -0.009 0.000 0.954 67 D CB 1.026 41.827 40.800 0.001 0.000 1.034 67 D HN 0.429 nan 8.370 nan 0.000 0.518 68 V N 1.420 121.325 119.914 -0.014 0.000 2.448 68 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 68 V C 0.372 176.459 176.094 -0.011 0.000 1.025 68 V CA -0.900 61.391 62.300 -0.014 0.000 0.859 68 V CB 1.097 32.916 31.823 -0.008 0.000 0.988 68 V HN 0.369 nan 8.190 nan 0.000 0.431 69 S N 3.391 119.083 115.700 -0.014 0.000 2.738 69 S HA 0.697 5.167 4.470 -0.000 0.000 0.284 69 S C 0.316 174.910 174.600 -0.011 0.000 1.146 69 S CA -0.376 57.816 58.200 -0.012 0.000 0.997 69 S CB 1.565 64.757 63.200 -0.014 0.000 1.081 69 S HN 0.999 nan 8.310 nan 0.000 0.553 74 D N 2.749 123.125 120.400 -0.040 0.000 2.422 74 D HA 0.567 5.207 4.640 -0.000 0.000 0.227 74 D C 0.086 176.365 176.300 -0.036 0.000 1.190 74 D CA 0.325 54.305 54.000 -0.032 0.000 0.905 74 D CB -0.018 40.770 40.800 -0.021 0.000 1.034 74 D HN 0.820 nan 8.370 nan 0.000 0.507 75 N N 0.738 119.414 118.700 -0.040 0.000 3.356 75 N HA 0.014 4.754 4.740 -0.000 0.000 0.246 75 N C -0.185 175.320 175.510 -0.008 0.000 1.480 75 N CA -0.888 52.147 53.050 -0.025 0.000 0.877 75 N CB 0.081 38.527 38.487 -0.068 0.000 1.431 75 N HN 0.022 nan 8.380 nan 0.000 0.500 76 Y N 0.126 120.382 120.300 -0.075 0.000 2.128 76 Y HA 0.065 4.615 4.550 -0.000 0.000 0.284 76 Y C 2.031 177.911 175.900 -0.033 0.000 1.154 76 Y CA 2.570 60.642 58.100 -0.046 0.000 1.149 76 Y CB -0.738 37.700 38.460 -0.037 0.000 0.976 76 Y HN 0.742 nan 8.280 nan 0.000 0.505 77 G N -1.192 107.481 108.800 -0.211 0.000 2.448 77 G HA2 0.098 4.058 3.960 -0.000 0.000 0.218 77 G HA3 0.098 4.058 3.960 -0.000 0.000 0.218 77 G C 1.269 176.142 174.900 -0.044 0.000 1.135 77 G CA 0.478 45.464 45.100 -0.190 0.000 0.784 77 G HN 1.082 nan 8.290 nan 0.000 0.543 78 G N -1.139 107.586 108.800 -0.125 0.000 2.225 78 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.264 78 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.264 78 G C -0.002 174.964 174.900 0.110 0.000 1.060 78 G CA 0.698 45.786 45.100 -0.020 0.000 0.833 78 G HN 1.618 nan 8.290 nan 0.000 0.498 79 Y N -3.508 116.768 120.300 -0.040 0.000 2.750 79 Y HA 0.841 5.391 4.550 -0.000 0.000 0.335 79 Y C -0.164 175.723 175.900 -0.022 0.000 1.252 79 Y CA -0.700 57.382 58.100 -0.031 0.000 1.064 79 Y CB 0.584 39.026 38.460 -0.030 0.000 1.321 79 Y HN 0.515 nan 8.280 nan 0.000 0.451 80 T N -0.724 113.885 114.554 0.093 0.000 2.633 80 T HA 0.616 4.966 4.350 -0.000 0.000 0.262 80 T C -1.573 173.207 174.700 0.133 0.000 0.920 80 T CA -0.610 61.491 62.100 0.002 0.000 1.062 80 T CB 1.594 70.452 68.868 -0.017 0.000 1.390 80 T HN 0.751 nan 8.240 nan 0.000 0.549 81 E N 0.349 120.580 120.200 0.052 0.000 2.293 81 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 81 E C -1.093 175.509 176.600 0.004 0.000 0.879 81 E CA -0.814 55.620 56.400 0.056 0.000 0.756 81 E CB 2.336 32.055 29.700 0.031 0.000 1.208 81 E HN 0.414 nan 8.360 nan 0.000 0.428 82 V N 2.775 122.689 119.914 -0.001 0.000 2.617 82 V HA 0.092 4.212 4.120 -0.000 0.000 0.304 82 V C 0.284 176.326 176.094 -0.087 0.000 1.040 82 V CA 0.688 62.965 62.300 -0.038 0.000 1.149 82 V CB 0.172 31.981 31.823 -0.022 0.000 0.914 82 V HN 0.782 nan 8.190 nan 0.000 0.487 83 S N 2.693 118.331 115.700 -0.104 0.000 2.688 83 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 83 S C 0.816 175.370 174.600 -0.076 0.000 1.175 83 S CA -0.151 57.967 58.200 -0.137 0.000 0.818 83 S CB 1.392 64.541 63.200 -0.084 0.000 1.157 83 S HN 0.868 nan 8.310 nan 0.000 0.482 84 G N 0.209 109.026 108.800 0.027 0.000 2.509 84 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 84 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 84 G C 1.268 176.294 174.900 0.209 0.000 1.124 84 G CA 0.399 45.667 45.100 0.280 0.000 0.776 84 G HN 0.587 nan 8.290 nan 0.000 0.547 85 R N 1.131 121.618 120.500 -0.022 0.000 2.090 85 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 85 R C 2.022 178.243 176.300 -0.133 0.000 1.110 85 R CA 1.546 57.461 56.100 -0.308 0.000 0.973 85 R CB -0.176 29.866 30.300 -0.430 0.000 0.869 85 R HN 0.591 nan 8.270 nan 0.000 0.440 86 N N -1.293 117.372 118.700 -0.058 0.000 2.205 86 N HA 0.044 4.784 4.740 -0.000 0.000 0.201 86 N C -0.449 175.065 175.510 0.006 0.000 1.128 86 N CA -0.212 52.821 53.050 -0.028 0.000 0.867 86 N CB 0.128 38.589 38.487 -0.044 0.000 0.996 86 N HN 0.023 nan 8.380 nan 0.000 0.503 87 L N 1.217 122.459 121.223 0.032 0.000 2.275 87 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 87 L C -0.565 176.346 176.870 0.068 0.000 1.046 87 L CA -0.345 54.515 54.840 0.032 0.000 0.805 87 L CB 0.727 42.802 42.059 0.026 0.000 1.193 87 L HN 0.076 nan 8.230 nan 0.000 0.426 88 R N 3.871 124.393 120.500 0.036 0.000 2.561 88 R HA 0.787 5.127 4.340 -0.000 0.000 0.297 88 R C -1.641 174.658 176.300 -0.002 0.000 0.969 88 R CA -0.790 55.334 56.100 0.040 0.000 0.879 88 R CB 2.262 32.587 30.300 0.041 0.000 1.178 88 R HN 0.458 nan 8.270 nan 0.000 0.445 89 V N 1.762 121.661 119.914 -0.025 0.000 2.760 89 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 89 V C -0.528 175.500 176.094 -0.111 0.000 1.077 89 V CA -0.719 61.546 62.300 -0.058 0.000 0.910 89 V CB 2.505 34.303 31.823 -0.041 0.000 1.008 89 V HN 0.755 nan 8.190 nan 0.000 0.424 90 T N 5.646 120.140 114.554 -0.101 0.000 2.841 90 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 90 T C -0.536 174.108 174.700 -0.093 0.000 0.991 90 T CA -0.221 61.803 62.100 -0.126 0.000 0.966 90 T CB 1.116 69.924 68.868 -0.101 0.000 0.962 90 T HN 0.682 nan 8.240 nan 0.000 0.438 91 I N 0.038 120.548 120.570 -0.100 0.000 2.646 91 I HA 0.881 5.051 4.170 -0.000 0.000 0.299 91 I C -0.938 175.143 176.117 -0.060 0.000 1.036 91 I CA -1.329 59.931 61.300 -0.067 0.000 1.074 91 I CB 1.916 39.882 38.000 -0.056 0.000 1.258 91 I HN 0.227 nan 8.210 nan 0.000 0.430 92 V N 3.450 123.341 119.914 -0.038 0.000 2.398 92 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 92 V C 0.428 176.515 176.094 -0.012 0.000 1.026 92 V CA -0.310 61.977 62.300 -0.023 0.000 0.868 92 V CB 1.417 33.231 31.823 -0.015 0.000 0.982 92 V HN 0.948 nan 8.190 nan 0.000 0.443 93 T N 2.559 117.112 114.554 -0.002 0.000 2.867 93 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 93 T C -0.387 174.330 174.700 0.029 0.000 1.000 93 T CA -0.830 61.275 62.100 0.008 0.000 1.042 93 T CB 1.707 70.580 68.868 0.008 0.000 0.973 93 T HN 0.659 nan 8.240 nan 0.000 0.465 94 R N 1.675 122.190 120.500 0.025 0.000 2.473 94 R HA 0.558 4.898 4.340 -0.000 0.000 0.303 94 R C -1.652 174.668 176.300 0.034 0.000 1.002 94 R CA -0.687 55.436 56.100 0.038 0.000 0.884 94 R CB 0.708 31.019 30.300 0.018 0.000 1.173 94 R HN 0.879 nan 8.270 nan 0.000 0.464 95 c N 4.246 122.884 118.600 0.063 0.000 2.301 95 c HA 0.721 5.291 4.570 -0.000 0.000 0.323 95 c C 1.296 175.434 174.090 0.080 0.000 1.265 95 c CA 0.103 56.456 56.329 0.040 0.000 1.503 95 c CB 0.188 42.703 42.510 0.008 0.000 2.195 95 c HN 1.159 nan 8.230 nan 0.000 0.477 96 G N 3.736 112.563 108.800 0.044 0.000 2.634 96 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.318 96 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.318 96 G C 0.560 175.470 174.900 0.017 0.000 1.207 96 G CA 0.900 46.026 45.100 0.044 0.000 0.987 96 G HN 0.763 nan 8.290 nan 0.000 0.547 97 E N -0.147 120.049 120.200 -0.006 0.000 2.474 97 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 97 E C -0.072 176.357 176.600 -0.285 0.000 1.039 97 E CA -0.273 56.027 56.400 -0.165 0.000 0.881 97 E CB 0.350 29.884 29.700 -0.276 0.000 0.970 97 E HN 0.424 nan 8.360 nan 0.000 0.486 98 W N 1.419 122.717 121.300 -0.004 0.000 2.551 98 W HA 0.323 4.983 4.660 -0.000 0.000 0.330 98 W C 0.115 176.631 176.519 -0.004 0.000 1.063 98 W CA -0.628 56.717 57.345 -0.001 0.000 1.222 98 W CB 1.256 30.718 29.460 0.003 0.000 1.349 98 W HN -0.210 nan 8.180 nan 0.000 0.536 99 E N 1.632 121.995 120.200 0.271 0.000 2.238 99 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 99 E C -0.923 175.776 176.600 0.165 0.000 0.887 99 E CA -0.979 55.513 56.400 0.154 0.000 0.769 99 E CB 2.029 31.775 29.700 0.076 0.000 1.187 99 E HN 0.415 nan 8.360 nan 0.000 0.416 100 A N 2.083 124.962 122.820 0.097 0.000 2.350 100 A HA 0.559 4.879 4.320 -0.000 0.000 0.324 100 A C -0.733 176.862 177.584 0.018 0.000 1.118 100 A CA -0.653 51.422 52.037 0.064 0.000 0.783 100 A CB 1.194 20.221 19.000 0.044 0.000 1.236 100 A HN 0.363 nan 8.150 nan 0.000 0.457 101 V N 2.290 122.204 119.914 0.001 0.000 2.333 101 V HA 0.568 4.688 4.120 -0.000 0.000 0.274 101 V C 0.863 176.887 176.094 -0.118 0.000 1.028 101 V CA -0.002 62.269 62.300 -0.049 0.000 0.851 101 V CB 0.961 32.763 31.823 -0.036 0.000 1.000 101 V HN 1.068 nan 8.190 nan 0.000 0.456 102 G N 4.461 113.174 108.800 -0.145 0.000 2.371 102 G HA2 0.690 4.650 3.960 -0.000 0.000 0.326 102 G HA3 0.690 4.650 3.960 -0.000 0.000 0.326 102 G C -0.720 173.978 174.900 -0.337 0.000 1.127 102 G CA -0.631 44.338 45.100 -0.219 0.000 0.885 102 G HN 0.612 nan 8.290 nan 0.000 0.477 103 K N 0.504 120.553 120.400 -0.584 0.000 2.426 103 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 103 K C -1.647 174.583 176.600 -0.616 0.000 0.941 103 K CA -0.871 54.964 56.287 -0.753 0.000 0.808 103 K CB 2.864 34.523 32.500 -1.403 0.000 1.265 103 K HN 0.342 nan 8.250 nan 0.000 0.432 104 L N 1.218 122.246 121.223 -0.324 0.000 2.410 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 104 L C -1.418 175.484 176.870 0.055 0.000 0.983 104 L CA 0.126 54.921 54.840 -0.075 0.000 0.822 104 L CB 1.868 43.925 42.059 -0.002 0.000 1.285 104 L HN 0.835 nan 8.230 nan 0.000 0.409 105 E N 3.958 124.300 120.200 0.236 0.000 2.422 105 E HA 0.214 4.564 4.350 -0.000 0.000 0.289 105 E C -1.841 174.934 176.600 0.292 0.000 0.985 105 E CA -0.701 55.869 56.400 0.282 0.000 0.812 105 E CB 1.037 30.953 29.700 0.360 0.000 1.226 105 E HN 0.534 nan 8.360 nan 0.000 0.419 106 F N 5.245 125.269 119.950 0.123 0.000 2.571 106 F HA 0.197 4.724 4.527 0.000 0.000 0.384 106 F C -0.264 175.592 175.800 0.093 0.000 1.058 106 F CA 0.047 58.103 58.000 0.093 0.000 1.200 106 F CB 0.386 39.426 39.000 0.067 0.000 1.077 106 F HN 0.342 nan 8.300 nan 0.000 0.558 107 I N 7.083 127.437 120.570 -0.361 0.000 2.307 107 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 107 I C 1.134 177.047 176.117 -0.339 0.000 1.054 107 I CA -0.243 60.919 61.300 -0.231 0.000 1.218 107 I CB 0.668 38.543 38.000 -0.209 0.000 1.398 107 I HN 0.732 nan 8.210 nan 0.000 0.475 108 E N 3.237 123.394 120.200 -0.072 0.000 2.147 108 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 108 E C 1.053 177.636 176.600 -0.028 0.000 1.005 108 E CA 1.814 58.248 56.400 0.058 0.000 0.810 108 E CB 0.340 30.139 29.700 0.164 0.000 0.736 108 E HN 0.593 nan 8.360 nan 0.000 0.460 109 E N 0.131 120.290 120.200 -0.068 0.000 2.152 109 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 109 E C 1.711 178.260 176.600 -0.085 0.000 0.983 109 E CA 0.731 57.094 56.400 -0.061 0.000 0.818 109 E CB 0.024 29.683 29.700 -0.068 0.000 0.758 109 E HN 0.274 nan 8.360 nan 0.000 0.467 110 L N -0.232 120.907 121.223 -0.140 0.000 2.585 110 L HA 0.214 4.554 4.340 -0.000 0.000 0.226 110 L C 0.221 177.017 176.870 -0.125 0.000 1.113 110 L CA -0.205 54.555 54.840 -0.134 0.000 0.876 110 L CB -0.225 41.748 42.059 -0.143 0.000 1.072 110 L HN 0.093 nan 8.230 nan 0.000 0.468 111 N N -0.036 118.545 118.700 -0.198 0.000 2.758 111 N HA -0.294 4.446 4.740 -0.000 0.000 0.248 111 N C -0.805 174.653 175.510 -0.086 0.000 1.076 111 N CA 0.683 53.670 53.050 -0.104 0.000 0.696 111 N CB -1.086 37.444 38.487 0.073 0.000 0.979 111 N HN 0.491 nan 8.380 nan 0.000 0.550 112 Y N -1.344 118.568 120.300 -0.646 0.000 2.521 112 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 112 Y C -2.763 172.919 175.900 -0.363 0.000 1.151 112 Y CA -1.782 56.142 58.100 -0.294 0.000 1.054 112 Y CB 1.769 40.139 38.460 -0.150 0.000 1.338 112 Y HN -0.058 nan 8.280 nan 0.000 0.453 113 P HA 0.180 nan 4.420 nan 0.000 0.279 113 P C -0.918 176.232 177.300 -0.249 0.000 1.318 113 P CA 0.091 63.089 63.100 -0.169 0.000 0.819 113 P CB 0.976 32.652 31.700 -0.040 0.000 0.927 114 L N 4.654 125.922 121.223 0.076 0.000 2.350 114 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 114 L C 0.008 177.090 176.870 0.353 0.000 1.099 114 L CA -0.263 54.734 54.840 0.262 0.000 0.808 114 L CB 0.688 42.886 42.059 0.232 0.000 1.149 114 L HN 0.280 nan 8.230 nan 0.000 0.442 115 M N 5.112 124.882 119.600 0.284 0.000 2.268 115 M HA 0.469 4.949 4.480 -0.000 0.000 0.344 115 M C -1.349 175.172 176.300 0.368 0.000 1.106 115 M CA -0.237 55.190 55.300 0.211 0.000 1.010 115 M CB 1.333 33.967 32.600 0.057 0.000 1.649 115 M HN 0.747 nan 8.290 nan 0.000 0.443 116 W N 1.454 122.763 121.300 0.015 0.000 3.025 116 W HA 0.752 5.412 4.660 -0.000 0.000 0.343 116 W C -2.491 174.039 176.519 0.019 0.000 1.246 116 W CA -1.089 56.266 57.345 0.018 0.000 1.178 116 W CB 0.398 29.867 29.460 0.016 0.000 1.463 116 W HN 0.217 nan 8.180 nan 0.000 0.578 117 V N 2.991 122.989 119.914 0.140 0.000 2.350 117 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 117 V C 0.715 176.891 176.094 0.137 0.000 1.028 117 V CA -0.295 62.019 62.300 0.023 0.000 0.860 117 V CB 1.211 33.073 31.823 0.064 0.000 0.990 117 V HN 0.824 nan 8.190 nan 0.000 0.453 118 E N 2.986 123.191 120.200 0.007 0.000 2.076 118 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 118 E C 0.536 177.212 176.600 0.127 0.000 0.979 118 E CA 0.797 57.288 56.400 0.151 0.000 0.807 118 E CB 0.645 30.387 29.700 0.070 0.000 0.761 118 E HN 0.792 nan 8.360 nan 0.000 0.454 119 E N -0.443 119.802 120.200 0.076 0.000 2.352 119 E HA 0.399 4.749 4.350 -0.000 0.000 0.280 119 E C -1.449 175.204 176.600 0.088 0.000 0.930 119 E CA -0.318 56.132 56.400 0.084 0.000 0.765 119 E CB 1.689 31.432 29.700 0.072 0.000 1.219 119 E HN -0.106 nan 8.360 nan 0.000 0.434 120 I N 4.128 124.769 120.570 0.119 0.000 2.465 120 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 120 I C -0.522 175.762 176.117 0.277 0.000 1.014 120 I CA -0.701 60.703 61.300 0.174 0.000 1.093 120 I CB 1.539 39.603 38.000 0.107 0.000 1.267 120 I HN 0.433 nan 8.210 nan 0.000 0.431 121 R N 5.191 125.908 120.500 0.361 0.000 2.629 121 R HA 0.591 4.931 4.340 -0.000 0.000 0.266 121 R C -1.578 174.740 176.300 0.032 0.000 1.051 121 R CA -0.982 55.255 56.100 0.230 0.000 0.895 121 R CB 2.037 32.393 30.300 0.094 0.000 1.246 121 R HN 0.561 nan 8.270 nan 0.000 0.459 122 R N 0.000 120.276 120.500 -0.374 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 55.650 56.100 -0.750 0.000 0.921 122 R CB 0.000 29.718 30.300 -0.970 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535