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_C DATA FIRST_RESID 7 DATA SEQUENCE YFKRLSDRER AIFEAGITLG AIYHQFCGTP VSPGTAEEVA KCIERAALLQ DATA SEQUENCE PCVIDARVEV DVXXXXXXNY GGYTEVSGRN LRVTIVTRCG EWEAVGKLEF DATA SEQUENCE IEELNYPLMW VEEIRRV 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 0.000 175.497 175.900 -0.672 0.000 1.272 7 Y CA 0.000 57.797 58.100 -0.504 0.000 1.940 7 Y CB 0.000 38.032 38.460 -0.713 0.000 1.050 8 F N 0.990 121.003 119.950 0.106 0.000 2.708 8 F HA 0.363 4.890 4.527 -0.000 0.000 0.300 8 F C 1.339 177.148 175.800 0.015 0.000 1.118 8 F CA -0.538 57.494 58.000 0.052 0.000 1.307 8 F CB 0.117 39.160 39.000 0.072 0.000 0.986 8 F HN -0.155 nan 8.300 nan 0.000 0.522 9 K N 0.375 120.822 120.400 0.077 0.000 2.147 9 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 9 K C 1.601 178.227 176.600 0.043 0.000 1.049 9 K CA 1.244 57.559 56.287 0.047 0.000 0.936 9 K CB -0.020 32.472 32.500 -0.012 0.000 0.722 9 K HN 0.276 nan 8.250 nan 0.000 0.446 10 R N 0.043 120.562 120.500 0.031 0.000 2.365 10 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 10 R C -0.256 176.060 176.300 0.027 0.000 0.899 10 R CA -0.291 55.819 56.100 0.017 0.000 1.059 10 R CB 0.357 30.651 30.300 -0.010 0.000 1.086 10 R HN -0.014 nan 8.270 nan 0.000 0.522 11 L N 2.282 123.547 121.223 0.069 0.000 2.281 11 L HA 0.167 4.507 4.340 -0.000 0.000 0.285 11 L C 0.274 177.175 176.870 0.051 0.000 1.074 11 L CA -0.159 54.718 54.840 0.063 0.000 0.817 11 L CB 1.189 43.327 42.059 0.133 0.000 1.168 11 L HN 0.052 nan 8.230 nan 0.000 0.434 12 S N 2.116 117.817 115.700 0.003 0.000 2.568 12 S HA 0.069 4.539 4.470 -0.000 0.000 0.282 12 S C 0.713 175.303 174.600 -0.017 0.000 1.338 12 S CA -0.370 57.824 58.200 -0.011 0.000 1.045 12 S CB 0.608 63.768 63.200 -0.067 0.000 0.873 12 S HN 0.696 nan 8.310 nan 0.000 0.516 13 D N 1.064 121.483 120.400 0.032 0.000 2.264 13 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 13 D C 1.887 178.191 176.300 0.007 0.000 0.966 13 D CA 0.814 54.853 54.000 0.065 0.000 0.864 13 D CB -0.219 40.685 40.800 0.172 0.000 0.933 13 D HN 0.725 nan 8.370 nan 0.000 0.499 14 R N 0.901 121.244 120.500 -0.262 0.000 2.073 14 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 14 R C 1.637 177.763 176.300 -0.290 0.000 1.120 14 R CA 1.107 56.825 56.100 -0.638 0.000 0.967 14 R CB 0.141 29.629 30.300 -1.354 0.000 0.862 14 R HN 0.138 nan 8.270 nan 0.000 0.436 15 E N -0.344 119.736 120.200 -0.200 0.000 2.230 15 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 15 E C 2.025 178.627 176.600 0.004 0.000 0.987 15 E CA 0.331 56.673 56.400 -0.096 0.000 0.841 15 E CB 0.051 29.695 29.700 -0.093 0.000 0.783 15 E HN 0.262 nan 8.360 nan 0.000 0.481 16 R N 1.026 121.530 120.500 0.007 0.000 2.092 16 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 16 R C 2.246 178.598 176.300 0.087 0.000 1.119 16 R CA 1.229 57.367 56.100 0.063 0.000 0.970 16 R CB -0.138 30.141 30.300 -0.035 0.000 0.864 16 R HN 0.118 nan 8.270 nan 0.000 0.440 17 A N 0.858 123.706 122.820 0.048 0.000 1.908 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 17 A C 2.091 179.709 177.584 0.056 0.000 1.181 17 A CA 1.433 53.504 52.037 0.057 0.000 0.627 17 A CB -0.456 18.599 19.000 0.092 0.000 0.818 17 A HN 0.348 nan 8.150 nan 0.000 0.445 18 I N -2.133 118.470 120.570 0.055 0.000 2.163 18 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 18 I C 2.285 178.475 176.117 0.122 0.000 1.081 18 I CA 1.396 62.734 61.300 0.064 0.000 1.353 18 I CB -0.377 37.647 38.000 0.040 0.000 1.054 18 I HN 0.402 nan 8.210 nan 0.000 0.407 19 F N 2.105 122.054 119.950 -0.002 0.000 2.063 19 F HA -0.298 4.229 4.527 0.000 0.000 0.298 19 F C 2.542 178.351 175.800 0.016 0.000 1.109 19 F CA 1.883 59.893 58.000 0.018 0.000 1.212 19 F CB -0.310 38.714 39.000 0.040 0.000 0.973 19 F HN 0.059 nan 8.300 nan 0.000 0.480 20 E N 0.439 120.641 120.200 0.003 0.000 2.072 20 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 20 E C 2.464 179.006 176.600 -0.097 0.000 0.985 20 E CA 1.088 57.425 56.400 -0.106 0.000 0.801 20 E CB -1.034 28.650 29.700 -0.026 0.000 0.750 20 E HN 0.473 nan 8.360 nan 0.000 0.452 21 A N 1.425 124.218 122.820 -0.046 0.000 1.873 21 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 21 A C 2.518 180.064 177.584 -0.064 0.000 1.193 21 A CA 2.321 54.330 52.037 -0.047 0.000 0.629 21 A CB -1.320 17.661 19.000 -0.030 0.000 0.826 21 A HN 0.350 nan 8.150 nan 0.000 0.447 22 G N -0.035 108.724 108.800 -0.068 0.000 2.459 22 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 22 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 22 G C 1.542 176.372 174.900 -0.117 0.000 1.183 22 G CA 1.200 46.258 45.100 -0.071 0.000 0.776 22 G HN 0.495 nan 8.290 nan 0.000 0.552 23 I N 0.777 121.206 120.570 -0.236 0.000 2.151 23 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 23 I C 2.973 179.030 176.117 -0.100 0.000 1.080 23 I CA 1.754 62.916 61.300 -0.229 0.000 1.339 23 I CB -0.519 37.266 38.000 -0.358 0.000 1.039 23 I HN 0.128 nan 8.210 nan 0.000 0.409 24 T N 0.985 115.492 114.554 -0.077 0.000 2.857 24 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 24 T C 1.928 176.639 174.700 0.018 0.000 1.048 24 T CA 0.986 63.074 62.100 -0.021 0.000 1.139 24 T CB -0.181 68.673 68.868 -0.023 0.000 0.874 24 T HN 0.224 nan 8.240 nan 0.000 0.455 25 L N 0.659 121.884 121.223 0.004 0.000 2.027 25 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 25 L C 3.035 179.965 176.870 0.100 0.000 1.074 25 L CA 1.379 56.240 54.840 0.035 0.000 0.745 25 L CB -0.991 41.064 42.059 -0.007 0.000 0.898 25 L HN 0.336 nan 8.230 nan 0.000 0.433 26 G N -0.440 108.405 108.800 0.076 0.000 2.418 26 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 26 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 26 G C 1.760 176.794 174.900 0.223 0.000 1.158 26 G CA 0.865 46.057 45.100 0.153 0.000 0.771 26 G HN 0.463 nan 8.290 nan 0.000 0.545 27 A N 0.904 123.796 122.820 0.119 0.000 1.845 27 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 27 A C 2.403 180.077 177.584 0.150 0.000 1.195 27 A CA 1.370 53.467 52.037 0.101 0.000 0.616 27 A CB -0.489 18.538 19.000 0.045 0.000 0.832 27 A HN 0.349 nan 8.150 nan 0.000 0.443 28 I N -2.019 118.662 120.570 0.186 0.000 2.087 28 I HA -0.355 3.815 4.170 -0.000 0.000 0.240 28 I C 2.485 178.775 176.117 0.289 0.000 1.054 28 I CA 2.365 63.839 61.300 0.290 0.000 1.311 28 I CB -0.544 37.575 38.000 0.198 0.000 1.024 28 I HN 0.553 nan 8.210 nan 0.000 0.402 29 Y N 1.043 121.403 120.300 0.099 0.000 2.081 29 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 29 Y C 2.757 178.607 175.900 -0.083 0.000 1.163 29 Y CA 2.046 60.141 58.100 -0.008 0.000 1.135 29 Y CB -0.300 38.121 38.460 -0.065 0.000 0.970 29 Y HN 0.233 nan 8.280 nan 0.000 0.498 30 H N -1.729 117.451 119.070 0.184 0.000 2.525 30 H HA -0.052 4.504 4.556 -0.000 0.000 0.275 30 H C 1.908 177.200 175.328 -0.059 0.000 0.984 30 H CA 1.041 57.132 56.048 0.072 0.000 1.264 30 H CB 0.194 30.022 29.762 0.110 0.000 1.432 30 H HN 0.356 nan 8.280 nan 0.000 0.549 31 Q N 0.340 120.117 119.800 -0.039 0.000 2.119 31 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 31 Q C 1.064 176.788 176.000 -0.461 0.000 0.972 31 Q CA 1.466 57.068 55.803 -0.335 0.000 0.847 31 Q CB 0.002 28.380 28.738 -0.600 0.000 0.903 31 Q HN 0.272 nan 8.270 nan 0.000 0.433 32 F N -1.870 118.039 119.950 -0.069 0.000 2.712 32 F HA 0.272 4.799 4.527 -0.000 0.000 0.297 32 F C 0.650 176.365 175.800 -0.142 0.000 1.114 32 F CA -0.696 57.250 58.000 -0.090 0.000 1.305 32 F CB 0.018 38.971 39.000 -0.078 0.000 1.086 32 F HN -0.184 nan 8.300 nan 0.000 0.599 33 C N 1.417 120.660 119.300 -0.094 0.000 2.611 33 C HA 0.371 4.831 4.460 -0.000 0.000 0.416 33 C C 1.716 176.644 174.990 -0.103 0.000 1.366 33 C CA 1.270 60.163 59.018 -0.209 0.000 1.761 33 C CB -0.463 26.974 27.740 -0.504 0.000 2.619 33 C HN 0.936 nan 8.230 nan 0.000 0.606 34 G N 3.128 111.891 108.800 -0.062 0.000 2.232 34 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 34 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 34 G C 0.160 175.078 174.900 0.029 0.000 0.996 34 G CA 0.196 45.288 45.100 -0.012 0.000 0.626 34 G HN 0.736 nan 8.290 nan 0.000 0.509 35 T N 4.244 118.822 114.554 0.041 0.000 2.853 35 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 35 T C -2.155 172.582 174.700 0.062 0.000 0.978 35 T CA -0.135 62.003 62.100 0.063 0.000 1.152 35 T CB 1.402 70.341 68.868 0.119 0.000 0.914 35 T HN 0.146 nan 8.240 nan 0.000 0.539 36 P HA 0.296 nan 4.420 nan 0.000 0.268 36 P C -0.756 176.567 177.300 0.037 0.000 1.204 36 P CA -0.186 62.956 63.100 0.070 0.000 0.768 36 P CB 0.632 32.217 31.700 -0.191 0.000 0.842 37 V N 2.464 122.443 119.914 0.108 0.000 3.147 37 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 37 V C -0.918 175.228 176.094 0.086 0.000 1.209 37 V CA -0.337 61.995 62.300 0.053 0.000 1.023 37 V CB 2.517 34.354 31.823 0.024 0.000 1.059 37 V HN 0.745 nan 8.190 nan 0.000 0.435 38 S N 3.730 119.456 115.700 0.042 0.000 2.651 38 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 38 S C -2.548 172.059 174.600 0.012 0.000 1.148 38 S CA -1.105 57.120 58.200 0.042 0.000 0.837 38 S CB 1.816 65.042 63.200 0.043 0.000 1.138 38 S HN 0.450 nan 8.310 nan 0.000 0.478 39 P HA -0.035 nan 4.420 nan 0.000 0.216 39 P C 1.445 178.741 177.300 -0.007 0.000 1.154 39 P CA 2.095 65.194 63.100 -0.002 0.000 0.865 39 P CB -0.366 31.333 31.700 -0.002 0.000 0.789 40 G N -2.122 106.674 108.800 -0.007 0.000 2.920 40 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.208 40 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.208 40 G C 1.047 175.937 174.900 -0.017 0.000 1.159 40 G CA 0.660 45.753 45.100 -0.012 0.000 0.784 40 G HN 0.224 nan 8.290 nan 0.000 0.535 41 T N 0.373 114.917 114.554 -0.016 0.000 2.978 41 T HA 0.256 4.605 4.350 -0.000 0.000 0.262 41 T C 2.472 177.154 174.700 -0.030 0.000 1.063 41 T CA 1.081 63.167 62.100 -0.023 0.000 1.140 41 T CB 0.179 69.034 68.868 -0.021 0.000 0.886 41 T HN 0.289 nan 8.240 nan 0.000 0.470 42 A N 1.047 123.850 122.820 -0.029 0.000 2.055 42 A HA 0.322 4.642 4.320 -0.000 0.000 0.205 42 A C 2.061 179.619 177.584 -0.044 0.000 1.235 42 A CA 0.229 52.247 52.037 -0.032 0.000 0.822 42 A CB -0.068 18.918 19.000 -0.023 0.000 0.903 42 A HN 0.350 nan 8.150 nan 0.000 0.473 43 E N 0.488 120.665 120.200 -0.038 0.000 2.072 43 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 43 E C 1.795 178.365 176.600 -0.050 0.000 0.985 43 E CA 1.457 57.832 56.400 -0.041 0.000 0.801 43 E CB -0.061 29.620 29.700 -0.031 0.000 0.750 43 E HN 0.712 nan 8.360 nan 0.000 0.452 44 E N -0.065 120.107 120.200 -0.046 0.000 2.152 44 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 44 E C 2.114 178.674 176.600 -0.067 0.000 0.983 44 E CA 0.800 57.171 56.400 -0.048 0.000 0.818 44 E CB 0.138 29.816 29.700 -0.037 0.000 0.758 44 E HN 0.068 nan 8.360 nan 0.000 0.467 45 V N 1.604 121.473 119.914 -0.075 0.000 2.295 45 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 45 V C 2.386 178.375 176.094 -0.175 0.000 1.049 45 V CA 1.913 64.146 62.300 -0.110 0.000 1.024 45 V CB -0.717 31.052 31.823 -0.090 0.000 0.648 45 V HN 0.330 nan 8.190 nan 0.000 0.447 46 A N -0.378 122.357 122.820 -0.141 0.000 1.908 46 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 46 A C 2.290 179.783 177.584 -0.152 0.000 1.181 46 A CA 1.992 53.937 52.037 -0.153 0.000 0.627 46 A CB -0.443 18.497 19.000 -0.100 0.000 0.818 46 A HN 0.544 nan 8.150 nan 0.000 0.445 47 K N -0.847 119.486 120.400 -0.111 0.000 2.057 47 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 47 K C 2.114 178.652 176.600 -0.103 0.000 1.049 47 K CA 1.426 57.660 56.287 -0.089 0.000 0.931 47 K CB -0.504 31.960 32.500 -0.060 0.000 0.714 47 K HN 0.564 nan 8.250 nan 0.000 0.440 48 C N 1.023 120.250 119.300 -0.122 0.000 2.429 48 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 48 C C 2.624 177.492 174.990 -0.204 0.000 1.262 48 C CA 0.404 59.355 59.018 -0.112 0.000 1.733 48 C CB -0.748 26.949 27.740 -0.072 0.000 2.010 48 C HN 0.387 nan 8.230 nan 0.000 0.483 49 I N 0.997 121.301 120.570 -0.443 0.000 2.127 49 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 49 I C 2.511 178.500 176.117 -0.214 0.000 1.075 49 I CA 1.796 62.739 61.300 -0.595 0.000 1.334 49 I CB -0.720 36.828 38.000 -0.753 0.000 1.040 49 I HN 0.452 nan 8.210 nan 0.000 0.405 50 E N 0.678 120.786 120.200 -0.153 0.000 2.058 50 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 50 E C 2.363 178.938 176.600 -0.043 0.000 0.997 50 E CA 1.227 57.580 56.400 -0.079 0.000 0.801 50 E CB -0.194 29.466 29.700 -0.068 0.000 0.746 50 E HN 0.431 nan 8.360 nan 0.000 0.450 51 R N 0.307 120.783 120.500 -0.041 0.000 2.092 51 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 51 R C 2.367 178.679 176.300 0.020 0.000 1.119 51 R CA 0.977 57.071 56.100 -0.010 0.000 0.970 51 R CB -0.240 30.054 30.300 -0.010 0.000 0.864 51 R HN 0.129 nan 8.270 nan 0.000 0.440 52 A N 1.301 124.148 122.820 0.046 0.000 1.873 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 52 A C 2.389 180.026 177.584 0.088 0.000 1.186 52 A CA 1.568 53.675 52.037 0.116 0.000 0.616 52 A CB -0.684 18.493 19.000 0.295 0.000 0.823 52 A HN 0.370 nan 8.150 nan 0.000 0.442 53 A N -0.229 122.633 122.820 0.069 0.000 1.917 53 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 53 A C 2.069 179.665 177.584 0.020 0.000 1.182 53 A CA 1.641 53.704 52.037 0.043 0.000 0.633 53 A CB -0.689 18.322 19.000 0.018 0.000 0.819 53 A HN 0.484 nan 8.150 nan 0.000 0.448 54 L N -0.709 120.521 121.223 0.011 0.000 2.456 54 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 54 L C 1.970 178.844 176.870 0.008 0.000 1.148 54 L CA 0.323 55.166 54.840 0.004 0.000 0.825 54 L CB -0.265 41.792 42.059 -0.003 0.000 0.937 54 L HN 0.366 nan 8.230 nan 0.000 0.450 55 L N -1.264 119.968 121.223 0.016 0.000 2.492 55 L HA -0.000 4.340 4.340 -0.000 0.000 0.223 55 L C 1.177 178.054 176.870 0.012 0.000 1.132 55 L CA 0.154 55.003 54.840 0.015 0.000 0.850 55 L CB -0.132 41.940 42.059 0.022 0.000 0.966 55 L HN 0.300 nan 8.230 nan 0.000 0.454 56 Q N 0.570 120.376 119.800 0.010 0.000 2.368 56 Q HA 0.219 4.558 4.340 -0.000 0.000 0.237 56 Q C -2.110 173.888 176.000 -0.003 0.000 0.987 56 Q CA -1.977 53.828 55.803 0.004 0.000 0.896 56 Q CB 0.291 29.030 28.738 0.001 0.000 1.241 56 Q HN -0.076 nan 8.270 nan 0.000 0.485 57 P HA -0.061 nan 4.420 nan 0.000 0.263 57 P C -0.416 176.871 177.300 -0.023 0.000 1.195 57 P CA 0.317 63.410 63.100 -0.013 0.000 0.762 57 P CB 0.275 31.970 31.700 -0.009 0.000 0.799 58 C N 1.030 120.316 119.300 -0.022 0.000 4.784 58 C HA -0.136 4.324 4.460 -0.000 0.000 0.261 58 C C 0.912 175.897 174.990 -0.009 0.000 1.492 58 C CA -0.131 58.877 59.018 -0.017 0.000 1.622 58 C CB -2.700 25.028 27.740 -0.020 0.000 1.855 58 C HN 0.418 nan 8.230 nan 0.000 0.662 59 V N 2.285 122.193 119.914 -0.010 0.000 2.508 59 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 59 V C 1.085 177.175 176.094 -0.006 0.000 1.041 59 V CA 1.354 63.649 62.300 -0.008 0.000 1.016 59 V CB 0.903 32.721 31.823 -0.009 0.000 0.984 59 V HN 0.545 nan 8.190 nan 0.000 0.478 60 I N -0.114 120.452 120.570 -0.006 0.000 4.403 60 I HA 0.546 4.716 4.170 -0.000 0.000 0.331 60 I C 0.402 176.514 176.117 -0.009 0.000 1.327 60 I CA 0.322 61.619 61.300 -0.006 0.000 1.175 60 I CB 0.777 38.775 38.000 -0.004 0.000 1.165 60 I HN 0.507 nan 8.210 nan 0.000 0.413 61 D N 1.544 121.937 120.400 -0.012 0.000 2.803 61 D HA 0.658 5.298 4.640 -0.000 0.000 0.218 61 D C -1.711 174.575 176.300 -0.023 0.000 1.245 61 D CA -0.302 53.688 54.000 -0.017 0.000 0.821 61 D CB 3.023 43.813 40.800 -0.016 0.000 1.626 61 D HN 0.215 nan 8.370 nan 0.000 0.487 62 A N 3.173 125.978 122.820 -0.026 0.000 2.437 62 A HA 0.692 5.012 4.320 -0.000 0.000 0.293 62 A C -1.099 176.462 177.584 -0.038 0.000 1.038 62 A CA -0.781 51.235 52.037 -0.034 0.000 0.708 62 A CB 1.530 20.511 19.000 -0.032 0.000 1.251 62 A HN 0.390 nan 8.150 nan 0.000 0.409 63 R N 1.799 122.273 120.500 -0.043 0.000 2.476 63 R HA 0.650 4.990 4.340 -0.000 0.000 0.305 63 R C -1.497 174.774 176.300 -0.048 0.000 0.965 63 R CA -0.566 55.509 56.100 -0.042 0.000 0.867 63 R CB 1.827 32.108 30.300 -0.033 0.000 1.176 63 R HN 0.409 nan 8.270 nan 0.000 0.447 64 V N 2.378 122.259 119.914 -0.055 0.000 2.656 64 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 64 V C -0.319 175.743 176.094 -0.053 0.000 1.051 64 V CA -0.833 61.429 62.300 -0.063 0.000 0.893 64 V CB 2.618 34.381 31.823 -0.101 0.000 0.999 64 V HN 0.673 nan 8.190 nan 0.000 0.426 65 E N 2.253 122.429 120.200 -0.040 0.000 2.234 65 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 65 E C -1.546 175.034 176.600 -0.033 0.000 0.877 65 E CA -0.622 55.760 56.400 -0.031 0.000 0.758 65 E CB 2.707 32.400 29.700 -0.011 0.000 1.170 65 E HN 0.431 nan 8.360 nan 0.000 0.415 66 V N 2.968 122.857 119.914 -0.040 0.000 2.313 66 V HA 0.123 4.243 4.120 -0.000 0.000 0.278 66 V C -0.513 175.566 176.094 -0.024 0.000 1.017 66 V CA -0.682 61.596 62.300 -0.037 0.000 0.823 66 V CB 1.295 33.087 31.823 -0.052 0.000 1.010 66 V HN 0.644 nan 8.190 nan 0.000 0.443 67 D N 4.629 125.019 120.400 -0.017 0.000 2.483 67 D HA 0.318 4.958 4.640 -0.000 0.000 0.220 67 D C 0.020 176.309 176.300 -0.019 0.000 1.173 67 D CA 0.332 54.325 54.000 -0.012 0.000 0.964 67 D CB 0.984 41.783 40.800 -0.002 0.000 1.046 67 D HN 0.263 nan 8.370 nan 0.000 0.517 76 Y N 0.677 120.940 120.300 -0.062 0.000 2.002 76 Y HA -0.141 4.408 4.550 -0.000 0.000 0.268 76 Y C 2.153 178.037 175.900 -0.027 0.000 1.177 76 Y CA 3.004 61.081 58.100 -0.038 0.000 1.111 76 Y CB -0.894 37.545 38.460 -0.034 0.000 0.952 76 Y HN 0.775 nan 8.280 nan 0.000 0.491 77 G N -1.539 107.195 108.800 -0.110 0.000 2.470 77 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 77 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 77 G C 1.517 176.409 174.900 -0.013 0.000 1.121 77 G CA 0.726 45.739 45.100 -0.145 0.000 0.766 77 G HN 1.248 nan 8.290 nan 0.000 0.553 78 G N -1.629 107.122 108.800 -0.080 0.000 2.162 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 78 G C 0.220 175.182 174.900 0.102 0.000 0.976 78 G CA 1.078 46.183 45.100 0.008 0.000 0.655 78 G HN 1.380 nan 8.290 nan 0.000 0.533 79 Y N -2.011 118.269 120.300 -0.034 0.000 2.705 79 Y HA 0.898 5.447 4.550 -0.000 0.000 0.332 79 Y C 0.132 176.021 175.900 -0.018 0.000 1.157 79 Y CA -0.693 57.391 58.100 -0.026 0.000 1.091 79 Y CB 0.775 39.219 38.460 -0.026 0.000 1.301 79 Y HN 0.463 nan 8.280 nan 0.000 0.488 80 T N -1.093 113.498 114.554 0.063 0.000 2.645 80 T HA 0.605 4.955 4.350 -0.000 0.000 0.273 80 T C -1.600 173.172 174.700 0.120 0.000 0.960 80 T CA -0.674 61.411 62.100 -0.026 0.000 1.051 80 T CB 1.602 70.450 68.868 -0.034 0.000 1.366 80 T HN 0.777 nan 8.240 nan 0.000 0.536 81 E N 0.239 120.465 120.200 0.044 0.000 2.343 81 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 81 E C -1.101 175.500 176.600 0.001 0.000 0.895 81 E CA -0.941 55.493 56.400 0.056 0.000 0.767 81 E CB 2.379 32.099 29.700 0.032 0.000 1.248 81 E HN 0.418 nan 8.360 nan 0.000 0.440 82 V N 2.659 122.570 119.914 -0.005 0.000 2.557 82 V HA 0.042 4.162 4.120 -0.000 0.000 0.301 82 V C 0.293 176.328 176.094 -0.097 0.000 1.026 82 V CA 0.654 62.926 62.300 -0.045 0.000 1.137 82 V CB -0.083 31.722 31.823 -0.030 0.000 0.917 82 V HN 0.742 nan 8.190 nan 0.000 0.484 83 S N 3.231 118.863 115.700 -0.113 0.000 2.732 83 S HA 0.656 5.126 4.470 -0.000 0.000 0.293 83 S C 1.040 175.565 174.600 -0.125 0.000 1.159 83 S CA -0.136 57.975 58.200 -0.148 0.000 0.847 83 S CB 1.611 64.749 63.200 -0.104 0.000 1.169 83 S HN 0.789 nan 8.310 nan 0.000 0.501 84 G N 0.265 109.029 108.800 -0.059 0.000 2.448 84 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 84 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 84 G C 1.333 176.312 174.900 0.131 0.000 1.127 84 G CA 0.689 45.901 45.100 0.186 0.000 0.766 84 G HN 0.721 nan 8.290 nan 0.000 0.552 85 R N 1.152 121.599 120.500 -0.088 0.000 2.073 85 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 85 R C 2.065 178.285 176.300 -0.135 0.000 1.120 85 R CA 1.708 57.615 56.100 -0.321 0.000 0.967 85 R CB -0.082 29.959 30.300 -0.433 0.000 0.862 85 R HN 0.547 nan 8.270 nan 0.000 0.436 86 N N -0.970 117.686 118.700 -0.073 0.000 2.205 86 N HA 0.027 4.767 4.740 -0.000 0.000 0.201 86 N C -0.500 175.006 175.510 -0.007 0.000 1.128 86 N CA -0.216 52.810 53.050 -0.039 0.000 0.867 86 N CB 0.214 38.670 38.487 -0.052 0.000 0.996 86 N HN 0.078 nan 8.380 nan 0.000 0.503 87 L N 1.044 122.274 121.223 0.013 0.000 2.282 87 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 87 L C -0.637 176.272 176.870 0.065 0.000 1.033 87 L CA -0.386 54.464 54.840 0.017 0.000 0.807 87 L CB 0.847 42.901 42.059 -0.009 0.000 1.209 87 L HN 0.055 nan 8.230 nan 0.000 0.423 88 R N 3.967 124.491 120.500 0.040 0.000 2.621 88 R HA 0.845 5.185 4.340 -0.000 0.000 0.292 88 R C -1.698 174.605 176.300 0.004 0.000 0.969 88 R CA -0.880 55.248 56.100 0.047 0.000 0.887 88 R CB 2.410 32.741 30.300 0.052 0.000 1.180 88 R HN 0.475 nan 8.270 nan 0.000 0.450 89 V N 1.370 121.273 119.914 -0.018 0.000 2.851 89 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 89 V C -0.749 175.282 176.094 -0.106 0.000 1.129 89 V CA -0.790 61.479 62.300 -0.051 0.000 0.932 89 V CB 2.588 34.391 31.823 -0.032 0.000 1.024 89 V HN 0.791 nan 8.190 nan 0.000 0.426 90 T N 5.633 120.130 114.554 -0.096 0.000 2.840 90 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 90 T C -0.476 174.172 174.700 -0.087 0.000 0.991 90 T CA -0.261 61.767 62.100 -0.120 0.000 0.964 90 T CB 1.177 69.992 68.868 -0.089 0.000 0.954 90 T HN 0.723 nan 8.240 nan 0.000 0.438 91 I N -0.136 120.377 120.570 -0.095 0.000 2.740 91 I HA 0.902 5.072 4.170 -0.000 0.000 0.303 91 I C -1.113 174.972 176.117 -0.053 0.000 1.044 91 I CA -1.367 59.896 61.300 -0.062 0.000 1.064 91 I CB 1.940 39.909 38.000 -0.051 0.000 1.249 91 I HN 0.223 nan 8.210 nan 0.000 0.433 92 V N 3.191 123.085 119.914 -0.032 0.000 2.417 92 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 92 V C 0.354 176.443 176.094 -0.009 0.000 1.024 92 V CA -0.305 61.985 62.300 -0.017 0.000 0.861 92 V CB 1.586 33.403 31.823 -0.009 0.000 0.985 92 V HN 0.960 nan 8.190 nan 0.000 0.436 93 T N 2.373 116.928 114.554 0.002 0.000 2.895 93 T HA 0.710 5.059 4.350 -0.000 0.000 0.283 93 T C -0.430 174.289 174.700 0.031 0.000 1.014 93 T CA -0.857 61.249 62.100 0.010 0.000 1.037 93 T CB 1.915 70.789 68.868 0.009 0.000 1.006 93 T HN 0.664 nan 8.240 nan 0.000 0.468 94 R N 1.325 121.841 120.500 0.027 0.000 2.451 94 R HA 0.591 4.931 4.340 -0.000 0.000 0.307 94 R C -1.701 174.622 176.300 0.038 0.000 0.965 94 R CA -0.665 55.460 56.100 0.042 0.000 0.865 94 R CB 0.745 31.059 30.300 0.023 0.000 1.174 94 R HN 0.858 nan 8.270 nan 0.000 0.455 95 C N 4.187 123.530 119.300 0.071 0.000 2.369 95 C HA 0.726 5.186 4.460 -0.000 0.000 0.322 95 C C 1.228 176.275 174.990 0.095 0.000 1.258 95 C CA 0.220 59.269 59.018 0.051 0.000 1.487 95 C CB 0.426 28.181 27.740 0.026 0.000 2.165 95 C HN 1.158 nan 8.230 nan 0.000 0.483 96 G N 3.791 112.625 108.800 0.056 0.000 2.651 96 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.315 96 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.315 96 G C 0.430 175.353 174.900 0.039 0.000 1.258 96 G CA 0.869 46.006 45.100 0.062 0.000 1.002 96 G HN 0.832 nan 8.290 nan 0.000 0.551 97 E N -0.270 119.943 120.200 0.021 0.000 2.437 97 E HA 0.291 4.641 4.350 -0.000 0.000 0.189 97 E C -0.156 176.236 176.600 -0.347 0.000 1.054 97 E CA -0.133 56.167 56.400 -0.168 0.000 0.874 97 E CB 0.294 29.841 29.700 -0.255 0.000 1.011 97 E HN 0.418 nan 8.360 nan 0.000 0.474 98 W N 1.076 122.374 121.300 -0.003 0.000 2.761 98 W HA 0.395 5.055 4.660 -0.000 0.000 0.340 98 W C 0.008 176.525 176.519 -0.004 0.000 1.072 98 W CA -0.684 56.660 57.345 -0.001 0.000 1.215 98 W CB 1.560 31.022 29.460 0.003 0.000 1.420 98 W HN -0.195 nan 8.180 nan 0.000 0.519 99 E N 1.300 121.683 120.200 0.306 0.000 2.293 99 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 99 E C -1.096 175.608 176.600 0.173 0.000 0.879 99 E CA -0.960 55.542 56.400 0.170 0.000 0.756 99 E CB 2.154 31.906 29.700 0.087 0.000 1.208 99 E HN 0.400 nan 8.360 nan 0.000 0.428 100 A N 1.978 124.858 122.820 0.100 0.000 2.386 100 A HA 0.612 4.932 4.320 -0.000 0.000 0.311 100 A C -1.009 176.589 177.584 0.022 0.000 1.068 100 A CA -0.627 51.449 52.037 0.065 0.000 0.743 100 A CB 1.294 20.320 19.000 0.044 0.000 1.258 100 A HN 0.335 nan 8.150 nan 0.000 0.429 101 V N 2.087 122.003 119.914 0.004 0.000 2.328 101 V HA 0.614 4.734 4.120 -0.000 0.000 0.278 101 V C 0.799 176.827 176.094 -0.110 0.000 1.021 101 V CA -0.079 62.196 62.300 -0.043 0.000 0.838 101 V CB 1.153 32.958 31.823 -0.029 0.000 0.999 101 V HN 1.102 nan 8.190 nan 0.000 0.447 102 G N 4.365 113.078 108.800 -0.144 0.000 2.356 102 G HA2 0.650 4.610 3.960 -0.000 0.000 0.322 102 G HA3 0.650 4.610 3.960 -0.000 0.000 0.322 102 G C -0.677 174.009 174.900 -0.357 0.000 1.125 102 G CA -0.615 44.348 45.100 -0.229 0.000 0.885 102 G HN 0.561 nan 8.290 nan 0.000 0.467 103 K N 0.648 120.657 120.400 -0.651 0.000 2.375 103 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 103 K C -1.646 174.555 176.600 -0.666 0.000 0.942 103 K CA -0.941 54.841 56.287 -0.841 0.000 0.806 103 K CB 2.860 34.405 32.500 -1.592 0.000 1.227 103 K HN 0.329 nan 8.250 nan 0.000 0.430 104 L N 1.222 122.237 121.223 -0.346 0.000 2.409 104 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 104 L C -1.270 175.648 176.870 0.079 0.000 0.980 104 L CA 0.089 54.892 54.840 -0.063 0.000 0.826 104 L CB 1.793 43.863 42.059 0.019 0.000 1.268 104 L HN 0.826 nan 8.230 nan 0.000 0.407 105 E N 3.660 124.031 120.200 0.285 0.000 2.380 105 E HA 0.270 4.620 4.350 -0.000 0.000 0.281 105 E C -1.803 174.986 176.600 0.316 0.000 0.999 105 E CA -0.762 55.828 56.400 0.317 0.000 0.800 105 E CB 1.385 31.322 29.700 0.396 0.000 1.228 105 E HN 0.510 nan 8.360 nan 0.000 0.436 106 F N 4.850 124.883 119.950 0.139 0.000 2.543 106 F HA 0.252 4.779 4.527 0.000 0.000 0.375 106 F C -0.436 175.425 175.800 0.100 0.000 1.075 106 F CA -0.031 58.030 58.000 0.103 0.000 1.225 106 F CB 0.379 39.422 39.000 0.071 0.000 1.099 106 F HN 0.274 nan 8.300 nan 0.000 0.561 107 I N 6.814 127.116 120.570 -0.447 0.000 2.355 107 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 107 I C 0.815 176.656 176.117 -0.460 0.000 0.999 107 I CA -0.430 60.689 61.300 -0.303 0.000 1.163 107 I CB 1.197 39.062 38.000 -0.224 0.000 1.316 107 I HN 0.672 nan 8.210 nan 0.000 0.454 108 E N 4.094 124.193 120.200 -0.168 0.000 2.077 108 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 108 E C 1.641 178.203 176.600 -0.064 0.000 0.989 108 E CA 1.712 58.095 56.400 -0.027 0.000 0.800 108 E CB 0.063 29.825 29.700 0.104 0.000 0.746 108 E HN 0.762 nan 8.360 nan 0.000 0.452 109 E N 0.922 121.075 120.200 -0.077 0.000 2.204 109 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 109 E C 1.812 178.357 176.600 -0.090 0.000 0.990 109 E CA 0.939 57.299 56.400 -0.067 0.000 0.821 109 E CB -0.226 29.433 29.700 -0.069 0.000 0.750 109 E HN 0.271 nan 8.360 nan 0.000 0.477 110 L N 0.190 121.327 121.223 -0.143 0.000 2.477 110 L HA 0.104 4.444 4.340 -0.000 0.000 0.220 110 L C 0.544 177.346 176.870 -0.113 0.000 1.106 110 L CA 0.215 54.974 54.840 -0.136 0.000 0.851 110 L CB -0.460 41.513 42.059 -0.143 0.000 0.994 110 L HN 0.197 nan 8.230 nan 0.000 0.462 111 N N -0.191 118.391 118.700 -0.195 0.000 2.727 111 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 111 N C -0.746 174.715 175.510 -0.081 0.000 1.048 111 N CA 0.614 53.595 53.050 -0.115 0.000 0.714 111 N CB -1.058 37.479 38.487 0.084 0.000 0.959 111 N HN 0.445 nan 8.380 nan 0.000 0.544 112 Y N -1.359 118.565 120.300 -0.627 0.000 2.558 112 Y HA 0.520 5.070 4.550 -0.000 0.000 0.333 112 Y C -2.790 172.905 175.900 -0.341 0.000 1.125 112 Y CA -2.027 55.914 58.100 -0.264 0.000 1.039 112 Y CB 1.859 40.226 38.460 -0.156 0.000 1.331 112 Y HN -0.041 nan 8.280 nan 0.000 0.456 113 P HA 0.260 nan 4.420 nan 0.000 0.286 113 P C -1.134 176.048 177.300 -0.197 0.000 1.321 113 P CA -0.079 62.951 63.100 -0.117 0.000 0.790 113 P CB 0.883 32.592 31.700 0.015 0.000 0.897 114 L N 4.388 125.698 121.223 0.145 0.000 2.312 114 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 114 L C -0.179 176.930 176.870 0.397 0.000 1.070 114 L CA -0.272 54.773 54.840 0.341 0.000 0.805 114 L CB 0.669 42.905 42.059 0.295 0.000 1.174 114 L HN 0.281 nan 8.230 nan 0.000 0.434 115 M N 5.238 125.019 119.600 0.303 0.000 2.238 115 M HA 0.444 4.924 4.480 -0.000 0.000 0.350 115 M C -1.394 175.122 176.300 0.358 0.000 1.138 115 M CA -0.185 55.247 55.300 0.221 0.000 1.040 115 M CB 1.138 33.780 32.600 0.070 0.000 1.639 115 M HN 0.721 nan 8.290 nan 0.000 0.451 116 W N 1.680 122.997 121.300 0.029 0.000 3.137 116 W HA 0.715 5.375 4.660 -0.000 0.000 0.324 116 W C -2.518 174.016 176.519 0.025 0.000 1.253 116 W CA -1.117 56.243 57.345 0.026 0.000 1.183 116 W CB 0.392 29.866 29.460 0.023 0.000 1.424 116 W HN 0.203 nan 8.180 nan 0.000 0.566 117 V N 2.829 122.821 119.914 0.129 0.000 2.364 117 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 117 V C 0.924 177.097 176.094 0.131 0.000 1.036 117 V CA 0.089 62.401 62.300 0.021 0.000 0.880 117 V CB 1.090 32.946 31.823 0.056 0.000 0.991 117 V HN 0.908 nan 8.190 nan 0.000 0.460 118 E N 4.387 124.591 120.200 0.006 0.000 2.112 118 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 118 E C 0.575 177.252 176.600 0.129 0.000 0.979 118 E CA 0.816 57.307 56.400 0.152 0.000 0.814 118 E CB 0.474 30.219 29.700 0.075 0.000 0.762 118 E HN 0.884 nan 8.360 nan 0.000 0.460 119 E N -0.534 119.714 120.200 0.079 0.000 2.401 119 E HA 0.370 4.720 4.350 -0.000 0.000 0.280 119 E C -1.390 175.263 176.600 0.088 0.000 1.039 119 E CA -0.812 55.641 56.400 0.088 0.000 0.814 119 E CB 1.019 30.770 29.700 0.085 0.000 1.275 119 E HN 0.025 nan 8.360 nan 0.000 0.448 120 I N 1.317 121.956 120.570 0.115 0.000 2.436 120 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 120 I C -0.364 175.923 176.117 0.284 0.000 1.010 120 I CA -0.516 60.886 61.300 0.170 0.000 1.098 120 I CB 1.754 39.809 38.000 0.092 0.000 1.266 120 I HN 0.607 nan 8.210 nan 0.000 0.434 121 R N 3.678 124.384 120.500 0.344 0.000 2.774 121 R HA 0.704 5.044 4.340 -0.000 0.000 0.272 121 R C -0.944 175.406 176.300 0.083 0.000 1.000 121 R CA -1.187 55.057 56.100 0.240 0.000 0.906 121 R CB 1.262 31.622 30.300 0.100 0.000 1.227 121 R HN 0.234 nan 8.270 nan 0.000 0.468 122 R N 0.921 121.256 120.500 -0.275 0.000 2.643 122 R HA 0.200 4.540 4.340 -0.000 0.000 0.270 122 R C 0.280 176.407 176.300 -0.287 0.000 1.061 122 R CA -0.473 55.265 56.100 -0.603 0.000 1.107 122 R CB 0.574 30.559 30.300 -0.524 0.000 0.999 122 R HN 0.438 nan 8.270 nan 0.000 0.460 123 V N 0.000 119.742 119.914 -0.287 0.000 2.409 123 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 123 V CA 0.000 62.209 62.300 -0.153 0.000 1.235 123 V CB 0.000 31.748 31.823 -0.124 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556