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 2io5_1_C DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGF 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 24 D HA 0.000 nan 4.640 nan 0.000 0.000 24 D C 0.000 176.307 176.300 0.012 0.000 0.000 24 D CA 0.000 54.006 54.000 0.011 0.000 0.000 24 D CB 0.000 40.805 40.800 0.008 0.000 0.000 25 N N 0.367 119.072 118.700 0.010 0.000 2.203 25 N HA 0.322 5.053 4.740 -0.016 0.000 0.207 25 N C 0.142 175.658 175.510 0.009 0.000 1.130 25 N CA -0.039 53.016 53.050 0.009 0.000 0.861 25 N CB 1.144 39.634 38.487 0.006 0.000 1.005 25 N HN 0.350 nan 8.380 nan 0.000 0.507 26 I N 1.986 122.563 120.570 0.011 0.000 2.668 26 I HA -0.095 4.066 4.170 -0.016 0.000 0.285 26 I C 0.246 176.372 176.117 0.015 0.000 1.168 26 I CA 0.579 61.885 61.300 0.011 0.000 1.424 26 I CB 0.404 38.411 38.000 0.012 0.000 1.377 26 I HN -0.100 nan 8.210 nan 0.000 0.560 27 Q N 4.727 124.535 119.800 0.014 0.000 2.399 27 Q HA 0.401 4.732 4.340 -0.016 0.000 0.276 27 Q C 0.546 176.558 176.000 0.019 0.000 1.098 27 Q CA -0.520 55.294 55.803 0.018 0.000 0.827 27 Q CB 2.003 30.750 28.738 0.014 0.000 1.386 27 Q HN 0.798 nan 8.270 nan 0.000 0.443 28 G N 0.139 108.955 108.800 0.027 0.000 3.079 28 G HA2 0.268 4.218 3.960 -0.016 0.000 0.233 28 G HA3 0.268 4.218 3.960 -0.016 0.000 0.233 28 G C 0.101 175.017 174.900 0.027 0.000 1.062 28 G CA 0.150 45.267 45.100 0.028 0.000 0.809 28 G HN 0.439 nan 8.290 nan 0.000 0.535 29 I N 1.998 122.585 120.570 0.028 0.000 2.582 29 I HA 0.438 4.599 4.170 -0.016 0.000 0.292 29 I C 0.124 176.255 176.117 0.024 0.000 1.066 29 I CA -0.762 60.555 61.300 0.028 0.000 1.053 29 I CB 2.325 40.347 38.000 0.036 0.000 1.241 29 I HN 0.095 nan 8.210 nan 0.000 0.421 30 T N 3.347 117.910 114.554 0.016 0.000 2.847 30 T HA 0.383 4.723 4.350 -0.016 0.000 0.279 30 T C 0.986 175.688 174.700 0.005 0.000 0.984 30 T CA -0.666 61.431 62.100 -0.004 0.000 0.988 30 T CB 1.550 70.412 68.868 -0.010 0.000 1.040 30 T HN 0.581 nan 8.240 nan 0.000 0.528 31 K N 0.761 121.123 120.400 -0.063 0.000 2.002 31 K HA -0.011 4.300 4.320 -0.016 0.000 0.209 31 K C -0.611 176.019 176.600 0.051 0.000 1.048 31 K CA 1.199 57.425 56.287 -0.103 0.000 0.930 31 K CB -1.581 30.637 32.500 -0.471 0.000 0.714 31 K HN 0.514 nan 8.250 nan 0.000 0.438 32 P HA -0.169 nan 4.420 nan 0.000 0.217 32 P C 1.281 178.610 177.300 0.048 0.000 1.148 32 P CA 1.647 64.769 63.100 0.037 0.000 0.828 32 P CB -0.119 31.586 31.700 0.009 0.000 0.783 33 A N -0.304 122.540 122.820 0.040 0.000 1.908 33 A HA -0.176 4.134 4.320 -0.016 0.000 0.218 33 A C 2.339 179.954 177.584 0.051 0.000 1.181 33 A CA 1.516 53.575 52.037 0.036 0.000 0.627 33 A CB -1.543 17.474 19.000 0.028 0.000 0.818 33 A HN 0.149 nan 8.150 nan 0.000 0.445 34 I N -1.186 119.441 120.570 0.096 0.000 2.252 34 I HA -0.228 3.933 4.170 -0.016 0.000 0.245 34 I C 2.753 178.912 176.117 0.069 0.000 1.102 34 I CA 1.199 62.560 61.300 0.103 0.000 1.385 34 I CB -0.300 37.826 38.000 0.211 0.000 1.064 34 I HN 0.267 nan 8.210 nan 0.000 0.414 35 R N 0.320 120.886 120.500 0.111 0.000 2.105 35 R HA -0.171 4.160 4.340 -0.016 0.000 0.239 35 R C 2.433 178.748 176.300 0.025 0.000 1.135 35 R CA 1.335 57.472 56.100 0.062 0.000 0.967 35 R CB -0.284 30.071 30.300 0.092 0.000 0.861 35 R HN 0.258 nan 8.270 nan 0.000 0.442 36 R N 0.450 120.966 120.500 0.027 0.000 2.073 36 R HA -0.074 4.256 4.340 -0.016 0.000 0.234 36 R C 2.256 178.554 176.300 -0.003 0.000 1.134 36 R CA 1.315 57.421 56.100 0.009 0.000 0.952 36 R CB -0.298 30.008 30.300 0.010 0.000 0.850 36 R HN 0.166 nan 8.270 nan 0.000 0.433 37 L N -0.381 120.840 121.223 -0.004 0.000 2.046 37 L HA -0.142 4.189 4.340 -0.016 0.000 0.208 37 L C 2.581 179.434 176.870 -0.029 0.000 1.077 37 L CA 1.241 56.070 54.840 -0.019 0.000 0.747 37 L CB -0.591 41.455 42.059 -0.021 0.000 0.896 37 L HN 0.286 nan 8.230 nan 0.000 0.432 38 A N 0.203 123.006 122.820 -0.028 0.000 1.883 38 A HA -0.265 4.045 4.320 -0.016 0.000 0.217 38 A C 2.441 180.003 177.584 -0.035 0.000 1.186 38 A CA 1.933 53.945 52.037 -0.041 0.000 0.624 38 A CB -0.626 18.344 19.000 -0.051 0.000 0.822 38 A HN 0.342 nan 8.150 nan 0.000 0.444 39 R N -0.774 119.711 120.500 -0.024 0.000 2.091 39 R HA -0.131 4.200 4.340 -0.016 0.000 0.238 39 R C 2.447 178.731 176.300 -0.027 0.000 1.136 39 R CA 1.603 57.690 56.100 -0.022 0.000 0.959 39 R CB -0.277 30.016 30.300 -0.012 0.000 0.856 39 R HN 0.480 nan 8.270 nan 0.000 0.437 40 R N -0.388 120.096 120.500 -0.027 0.000 2.148 40 R HA -0.064 4.266 4.340 -0.016 0.000 0.227 40 R C 1.712 177.986 176.300 -0.043 0.000 1.103 40 R CA 1.380 57.461 56.100 -0.032 0.000 0.983 40 R CB -0.230 30.053 30.300 -0.029 0.000 0.874 40 R HN 0.396 nan 8.270 nan 0.000 0.451 41 G N -1.200 107.572 108.800 -0.046 0.000 2.920 41 G HA2 0.080 4.031 3.960 -0.016 0.000 0.208 41 G HA3 0.080 4.031 3.960 -0.016 0.000 0.208 41 G C 0.781 175.648 174.900 -0.055 0.000 1.159 41 G CA 0.474 45.540 45.100 -0.057 0.000 0.784 41 G HN 0.498 nan 8.290 nan 0.000 0.535 42 G N -1.192 107.581 108.800 -0.046 0.000 2.141 42 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.242 42 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.242 42 G C 0.196 175.073 174.900 -0.038 0.000 0.982 42 G CA 0.024 45.099 45.100 -0.042 0.000 0.662 42 G HN 0.677 nan 8.290 nan 0.000 0.527 43 V N 0.978 120.868 119.914 -0.039 0.000 2.530 43 V HA 0.322 4.432 4.120 -0.016 0.000 0.282 43 V C 1.663 177.737 176.094 -0.033 0.000 1.048 43 V CA 0.897 63.173 62.300 -0.039 0.000 0.997 43 V CB 1.553 33.348 31.823 -0.047 0.000 0.987 43 V HN 0.415 nan 8.190 nan 0.000 0.477 44 K N 3.946 124.328 120.400 -0.030 0.000 2.067 44 K HA 0.138 4.448 4.320 -0.016 0.000 0.203 44 K C 0.868 177.453 176.600 -0.024 0.000 1.048 44 K CA 0.793 57.065 56.287 -0.024 0.000 0.954 44 K CB 0.317 32.805 32.500 -0.021 0.000 0.737 44 K HN 0.601 nan 8.250 nan 0.000 0.444 45 R N -0.276 120.206 120.500 -0.031 0.000 2.808 45 R HA 0.528 4.859 4.340 -0.016 0.000 0.272 45 R C -1.417 174.851 176.300 -0.053 0.000 0.995 45 R CA -0.619 55.461 56.100 -0.033 0.000 0.917 45 R CB 2.050 32.335 30.300 -0.025 0.000 1.217 45 R HN 0.029 nan 8.270 nan 0.000 0.471 46 I N 0.624 121.154 120.570 -0.067 0.000 2.569 46 I HA 0.199 4.360 4.170 -0.016 0.000 0.290 46 I C -0.409 175.636 176.117 -0.119 0.000 1.088 46 I CA -0.562 60.668 61.300 -0.117 0.000 1.047 46 I CB 2.346 40.240 38.000 -0.176 0.000 1.237 46 I HN 0.562 nan 8.210 nan 0.000 0.421 47 S N 3.698 119.327 115.700 -0.118 0.000 2.562 47 S HA 0.118 4.579 4.470 -0.016 0.000 0.281 47 S C 1.441 175.962 174.600 -0.132 0.000 1.333 47 S CA 0.391 58.536 58.200 -0.090 0.000 1.052 47 S CB 1.292 64.451 63.200 -0.067 0.000 0.884 47 S HN 0.869 nan 8.310 nan 0.000 0.506 48 G N 3.845 112.629 108.800 -0.026 0.000 2.485 48 G HA2 -0.157 3.794 3.960 -0.016 0.000 0.221 48 G HA3 -0.157 3.794 3.960 -0.016 0.000 0.221 48 G C 1.117 176.065 174.900 0.080 0.000 1.115 48 G CA 0.817 45.969 45.100 0.087 0.000 0.751 48 G HN 0.749 nan 8.290 nan 0.000 0.567 49 L N -0.343 120.882 121.223 0.004 0.000 2.551 49 L HA 0.128 4.459 4.340 -0.016 0.000 0.228 49 L C 2.345 179.194 176.870 -0.037 0.000 1.153 49 L CA -0.214 54.631 54.840 0.008 0.000 0.851 49 L CB -0.088 41.970 42.059 -0.001 0.000 0.959 49 L HN 0.110 nan 8.230 nan 0.000 0.451 50 I N -1.360 119.119 120.570 -0.152 0.000 2.546 50 I HA -0.217 3.944 4.170 -0.016 0.000 0.255 50 I C 2.002 178.019 176.117 -0.167 0.000 1.163 50 I CA 1.281 62.464 61.300 -0.196 0.000 1.457 50 I CB -0.252 37.580 38.000 -0.280 0.000 1.092 50 I HN 0.106 nan 8.210 nan 0.000 0.434 51 Y N 0.300 120.599 120.300 -0.003 0.000 2.114 51 Y HA -0.228 4.312 4.550 -0.016 0.000 0.284 51 Y C 2.623 178.523 175.900 0.001 0.000 1.143 51 Y CA 1.665 59.764 58.100 -0.002 0.000 1.135 51 Y CB -0.785 37.675 38.460 -0.001 0.000 0.980 51 Y HN 0.196 nan 8.280 nan 0.000 0.499 52 E N 0.336 120.637 120.200 0.168 0.000 2.077 52 E HA -0.284 4.057 4.350 -0.016 0.000 0.193 52 E C 2.020 178.655 176.600 0.059 0.000 0.989 52 E CA 1.515 57.971 56.400 0.094 0.000 0.800 52 E CB 0.008 29.751 29.700 0.071 0.000 0.746 52 E HN 0.444 nan 8.360 nan 0.000 0.452 53 E N -0.369 119.853 120.200 0.036 0.000 2.072 53 E HA -0.112 4.228 4.350 -0.016 0.000 0.191 53 E C 1.922 178.531 176.600 0.015 0.000 0.985 53 E CA 1.797 58.207 56.400 0.017 0.000 0.801 53 E CB -0.111 29.587 29.700 -0.004 0.000 0.750 53 E HN 0.147 nan 8.360 nan 0.000 0.452 54 T N 0.208 114.769 114.554 0.012 0.000 2.708 54 T HA -0.128 4.213 4.350 -0.016 0.000 0.266 54 T C 1.822 176.540 174.700 0.030 0.000 1.037 54 T CA 1.506 63.611 62.100 0.009 0.000 1.146 54 T CB -0.230 68.641 68.868 0.006 0.000 0.865 54 T HN 0.158 nan 8.240 nan 0.000 0.435 55 R N 0.500 121.032 120.500 0.052 0.000 2.091 55 R HA -0.036 4.295 4.340 -0.016 0.000 0.238 55 R C 2.868 179.198 176.300 0.050 0.000 1.136 55 R CA 1.335 57.467 56.100 0.054 0.000 0.959 55 R CB -0.694 29.643 30.300 0.062 0.000 0.856 55 R HN 0.451 nan 8.270 nan 0.000 0.437 56 G N 0.183 109.010 108.800 0.045 0.000 2.402 56 G HA2 -0.200 3.750 3.960 -0.016 0.000 0.216 56 G HA3 -0.200 3.750 3.960 -0.016 0.000 0.216 56 G C 1.454 176.383 174.900 0.050 0.000 1.162 56 G CA 0.493 45.619 45.100 0.043 0.000 0.777 56 G HN 0.136 nan 8.290 nan 0.000 0.539 57 V N 0.553 120.493 119.914 0.043 0.000 2.392 57 V HA -0.132 3.979 4.120 -0.016 0.000 0.249 57 V C 2.702 178.844 176.094 0.080 0.000 1.059 57 V CA 1.661 63.990 62.300 0.049 0.000 1.051 57 V CB -0.258 31.576 31.823 0.019 0.000 0.658 57 V HN 0.351 nan 8.190 nan 0.000 0.455 58 L N 0.257 121.521 121.223 0.068 0.000 2.141 58 L HA -0.105 4.226 4.340 -0.016 0.000 0.209 58 L C 2.315 179.271 176.870 0.143 0.000 1.094 58 L CA 2.108 57.011 54.840 0.105 0.000 0.763 58 L CB -0.857 41.241 42.059 0.066 0.000 0.908 58 L HN 0.263 nan 8.230 nan 0.000 0.437 59 K N -0.895 119.563 120.400 0.097 0.000 2.032 59 K HA -0.141 4.169 4.320 -0.016 0.000 0.209 59 K C 1.827 178.480 176.600 0.089 0.000 1.048 59 K CA 2.131 58.467 56.287 0.081 0.000 0.927 59 K CB -0.409 32.125 32.500 0.057 0.000 0.712 59 K HN 0.244 nan 8.250 nan 0.000 0.441 60 V N 0.737 120.710 119.914 0.098 0.000 2.223 60 V HA -0.206 3.905 4.120 -0.016 0.000 0.244 60 V C 2.063 178.226 176.094 0.114 0.000 1.045 60 V CA 2.039 64.392 62.300 0.088 0.000 1.000 60 V CB -0.839 31.033 31.823 0.082 0.000 0.635 60 V HN 0.356 nan 8.190 nan 0.000 0.445 61 F N 0.605 120.563 119.950 0.014 0.000 2.048 61 F HA -0.318 4.201 4.527 -0.013 0.000 0.296 61 F C 2.142 177.951 175.800 0.016 0.000 1.109 61 F CA 2.126 60.134 58.000 0.014 0.000 1.214 61 F CB -0.533 38.475 39.000 0.014 0.000 0.963 61 F HN 0.008 nan 8.300 nan 0.000 0.491 62 L N -0.089 121.183 121.223 0.082 0.000 2.012 62 L HA -0.259 4.072 4.340 -0.016 0.000 0.210 62 L C 2.483 179.309 176.870 -0.074 0.000 1.073 62 L CA 1.927 56.751 54.840 -0.026 0.000 0.748 62 L CB -0.821 41.288 42.059 0.083 0.000 0.891 62 L HN 0.239 nan 8.230 nan 0.000 0.431 63 E N 0.004 120.189 120.200 -0.024 0.000 2.035 63 E HA -0.271 4.070 4.350 -0.016 0.000 0.204 63 E C 1.920 178.482 176.600 -0.063 0.000 1.025 63 E CA 1.842 58.225 56.400 -0.027 0.000 0.835 63 E CB -0.139 29.560 29.700 -0.001 0.000 0.764 63 E HN 0.441 nan 8.360 nan 0.000 0.457 64 N N -0.065 118.584 118.700 -0.085 0.000 2.205 64 N HA -0.141 4.590 4.740 -0.016 0.000 0.186 64 N C 1.732 177.156 175.510 -0.144 0.000 1.015 64 N CA 0.912 53.903 53.050 -0.099 0.000 0.862 64 N CB -0.259 38.172 38.487 -0.093 0.000 0.986 64 N HN 0.029 nan 8.380 nan 0.000 0.429 65 V N 0.821 120.589 119.914 -0.244 0.000 2.331 65 V HA -0.037 4.074 4.120 -0.016 0.000 0.242 65 V C 2.197 178.223 176.094 -0.113 0.000 1.034 65 V CA 0.885 63.042 62.300 -0.239 0.000 1.027 65 V CB -0.363 31.209 31.823 -0.418 0.000 0.667 65 V HN 0.163 nan 8.190 nan 0.000 0.457 66 I N 0.206 120.720 120.570 -0.093 0.000 2.163 66 I HA -0.287 3.874 4.170 -0.016 0.000 0.243 66 I C 2.766 178.876 176.117 -0.013 0.000 1.085 66 I CA 2.007 63.284 61.300 -0.037 0.000 1.347 66 I CB -0.433 37.552 38.000 -0.025 0.000 1.044 66 I HN 0.255 nan 8.210 nan 0.000 0.408 67 R N 1.054 121.543 120.500 -0.019 0.000 2.094 67 R HA -0.243 4.088 4.340 -0.016 0.000 0.239 67 R C 1.869 178.175 176.300 0.010 0.000 1.137 67 R CA 2.370 58.467 56.100 -0.005 0.000 0.943 67 R CB -0.286 30.006 30.300 -0.012 0.000 0.850 67 R HN 0.271 nan 8.270 nan 0.000 0.433 68 D N -0.036 120.370 120.400 0.009 0.000 2.178 68 D HA -0.077 4.553 4.640 -0.016 0.000 0.202 68 D C 1.661 178.028 176.300 0.113 0.000 0.974 68 D CA 1.421 55.450 54.000 0.048 0.000 0.841 68 D CB -0.144 40.681 40.800 0.041 0.000 0.953 68 D HN 0.457 nan 8.370 nan 0.000 0.478 69 A N 0.283 123.151 122.820 0.080 0.000 2.014 69 A HA -0.073 4.237 4.320 -0.016 0.000 0.218 69 A C 2.397 180.050 177.584 0.116 0.000 1.163 69 A CA 0.659 52.762 52.037 0.111 0.000 0.652 69 A CB -0.420 18.608 19.000 0.046 0.000 0.808 69 A HN 0.134 nan 8.150 nan 0.000 0.449 70 V N 0.061 120.017 119.914 0.070 0.000 2.490 70 V HA -0.219 3.892 4.120 -0.016 0.000 0.250 70 V C 2.687 178.818 176.094 0.061 0.000 1.061 70 V CA 2.341 64.675 62.300 0.056 0.000 1.064 70 V CB -1.247 30.595 31.823 0.031 0.000 0.670 70 V HN 0.624 nan 8.190 nan 0.000 0.461 71 T N -0.688 113.897 114.554 0.052 0.000 2.635 71 T HA -0.265 4.076 4.350 -0.016 0.000 0.267 71 T C 1.766 176.448 174.700 -0.030 0.000 1.040 71 T CA 2.153 64.244 62.100 -0.015 0.000 1.156 71 T CB -0.452 68.355 68.868 -0.100 0.000 0.863 71 T HN 0.483 nan 8.240 nan 0.000 0.430 72 Y N 1.457 121.768 120.300 0.018 0.000 2.421 72 Y HA -0.086 4.417 4.550 -0.078 0.000 0.292 72 Y C 2.896 178.811 175.900 0.026 0.000 1.136 72 Y CA 0.932 59.041 58.100 0.015 0.000 1.255 72 Y CB -0.588 37.874 38.460 0.004 0.000 0.991 72 Y HN 0.221 nan 8.280 nan 0.000 0.552 73 T N -1.064 113.584 114.554 0.156 0.000 2.814 73 T HA -0.127 4.214 4.350 -0.016 0.000 0.254 73 T C 1.710 176.446 174.700 0.060 0.000 1.037 73 T CA 1.282 63.439 62.100 0.094 0.000 1.143 73 T CB -0.097 68.814 68.868 0.072 0.000 0.866 73 T HN 0.308 nan 8.240 nan 0.000 0.431 74 E N 0.009 120.240 120.200 0.052 0.000 2.072 74 E HA -0.124 4.217 4.350 -0.016 0.000 0.190 74 E C 2.091 178.698 176.600 0.012 0.000 0.982 74 E CA 0.576 56.992 56.400 0.027 0.000 0.803 74 E CB 0.018 29.735 29.700 0.028 0.000 0.755 74 E HN 0.446 nan 8.360 nan 0.000 0.453 75 H N -1.146 117.893 119.070 -0.051 0.000 2.529 75 H HA 0.148 4.689 4.556 -0.026 0.000 0.277 75 H C 0.567 175.859 175.328 -0.059 0.000 0.999 75 H CA 1.086 57.090 56.048 -0.072 0.000 1.256 75 H CB 0.527 30.214 29.762 -0.125 0.000 1.402 75 H HN 0.147 nan 8.280 nan 0.000 0.566 76 A N 0.389 123.243 122.820 0.056 0.000 2.610 76 A HA 0.221 4.532 4.320 -0.016 0.000 0.286 76 A C 1.025 178.619 177.584 0.017 0.000 1.306 76 A CA -0.104 51.956 52.037 0.039 0.000 0.942 76 A CB -0.024 19.021 19.000 0.076 0.000 1.112 76 A HN 0.374 nan 8.150 nan 0.000 0.527 77 K N -1.266 119.128 120.400 -0.010 0.000 3.572 77 K HA -0.201 4.109 4.320 -0.016 0.000 0.306 77 K C 0.490 177.089 176.600 -0.003 0.000 1.286 77 K CA 1.602 57.877 56.287 -0.021 0.000 1.010 77 K CB -1.000 31.483 32.500 -0.029 0.000 1.268 77 K HN 0.651 nan 8.250 nan 0.000 0.438 78 R N 0.736 121.244 120.500 0.013 0.000 2.583 78 R HA 0.230 4.560 4.340 -0.016 0.000 0.268 78 R C 1.006 177.315 176.300 0.015 0.000 1.101 78 R CA -0.459 55.650 56.100 0.016 0.000 1.180 78 R CB 0.375 30.691 30.300 0.026 0.000 1.128 78 R HN -0.073 nan 8.270 nan 0.000 0.568 79 K N 0.179 120.587 120.400 0.014 0.000 2.367 79 K HA 0.123 4.434 4.320 -0.016 0.000 0.195 79 K C 0.037 176.646 176.600 0.016 0.000 1.060 79 K CA 0.586 56.881 56.287 0.013 0.000 1.022 79 K CB 0.945 33.450 32.500 0.008 0.000 0.894 79 K HN 0.491 nan 8.250 nan 0.000 0.540 80 T N 1.892 116.457 114.554 0.018 0.000 2.767 80 T HA 0.298 4.639 4.350 -0.016 0.000 0.284 80 T C -0.150 174.565 174.700 0.026 0.000 0.973 80 T CA -0.438 61.673 62.100 0.019 0.000 0.996 80 T CB 2.261 71.139 68.868 0.016 0.000 0.927 80 T HN -0.284 nan 8.240 nan 0.000 0.456 81 V N 5.151 125.081 119.914 0.026 0.000 2.427 81 V HA 0.204 4.315 4.120 -0.016 0.000 0.268 81 V C 0.948 177.058 176.094 0.026 0.000 1.046 81 V CA -0.456 61.863 62.300 0.031 0.000 0.970 81 V CB 0.386 32.228 31.823 0.031 0.000 1.001 81 V HN 0.984 nan 8.190 nan 0.000 0.476 82 T N 3.894 118.465 114.554 0.028 0.000 2.788 82 T HA 0.374 4.715 4.350 -0.016 0.000 0.287 82 T C 1.572 176.282 174.700 0.016 0.000 1.007 82 T CA 0.131 62.244 62.100 0.022 0.000 1.005 82 T CB 1.390 70.272 68.868 0.024 0.000 1.012 82 T HN 0.774 nan 8.240 nan 0.000 0.530 83 A N 1.725 124.552 122.820 0.012 0.000 1.873 83 A HA -0.200 4.111 4.320 -0.016 0.000 0.218 83 A C 2.257 179.842 177.584 0.001 0.000 1.193 83 A CA 2.540 54.581 52.037 0.007 0.000 0.629 83 A CB -1.065 17.938 19.000 0.005 0.000 0.826 83 A HN 0.968 nan 8.150 nan 0.000 0.447 84 M N -1.280 118.324 119.600 0.007 0.000 2.476 84 M HA -0.012 4.459 4.480 -0.016 0.000 0.262 84 M C 0.832 177.132 176.300 0.000 0.000 1.079 84 M CA 2.188 57.493 55.300 0.009 0.000 1.104 84 M CB -0.612 32.007 32.600 0.031 0.000 1.409 84 M HN 0.153 nan 8.290 nan 0.000 0.467 85 D N 1.070 121.470 120.400 0.000 0.000 2.144 85 D HA -0.111 4.520 4.640 -0.016 0.000 0.199 85 D C 2.151 178.435 176.300 -0.027 0.000 0.984 85 D CA 1.369 55.364 54.000 -0.009 0.000 0.834 85 D CB -0.180 40.644 40.800 0.039 0.000 0.955 85 D HN 0.304 nan 8.370 nan 0.000 0.465 86 V N -0.015 119.891 119.914 -0.014 0.000 2.488 86 V HA -0.142 3.969 4.120 -0.016 0.000 0.246 86 V C 2.449 178.519 176.094 -0.040 0.000 1.046 86 V CA 0.680 62.968 62.300 -0.020 0.000 1.053 86 V CB -0.266 31.552 31.823 -0.008 0.000 0.679 86 V HN 0.079 nan 8.190 nan 0.000 0.458 87 V N -0.744 119.141 119.914 -0.049 0.000 2.252 87 V HA -0.350 3.761 4.120 -0.016 0.000 0.249 87 V C 2.184 178.187 176.094 -0.151 0.000 1.056 87 V CA 2.513 64.756 62.300 -0.095 0.000 1.022 87 V CB -0.731 31.026 31.823 -0.110 0.000 0.641 87 V HN 0.547 nan 8.190 nan 0.000 0.445 88 Y N 0.038 120.220 120.300 -0.197 0.000 2.293 88 Y HA -0.126 4.466 4.550 0.071 0.000 0.291 88 Y C 2.447 178.224 175.900 -0.205 0.000 1.137 88 Y CA 1.216 59.159 58.100 -0.261 0.000 1.202 88 Y CB -0.433 37.724 38.460 -0.505 0.000 0.990 88 Y HN 0.210 nan 8.280 nan 0.000 0.537 89 A N -0.054 122.743 122.820 -0.038 0.000 1.908 89 A HA -0.198 4.113 4.320 -0.016 0.000 0.218 89 A C 2.183 179.756 177.584 -0.018 0.000 1.181 89 A CA 1.669 53.709 52.037 0.005 0.000 0.627 89 A CB -0.984 18.017 19.000 0.001 0.000 0.818 89 A HN 0.497 nan 8.150 nan 0.000 0.445 90 L N -1.144 120.054 121.223 -0.042 0.000 2.027 90 L HA -0.161 4.170 4.340 -0.016 0.000 0.206 90 L C 2.520 179.371 176.870 -0.032 0.000 1.074 90 L CA 1.653 56.473 54.840 -0.034 0.000 0.745 90 L CB -0.424 41.622 42.059 -0.022 0.000 0.898 90 L HN 0.308 nan 8.230 nan 0.000 0.433 91 K N -0.078 120.276 120.400 -0.077 0.000 2.218 91 K HA -0.254 4.057 4.320 -0.016 0.000 0.205 91 K C 2.068 178.663 176.600 -0.008 0.000 1.046 91 K CA 1.410 57.647 56.287 -0.083 0.000 0.933 91 K CB -0.122 32.249 32.500 -0.216 0.000 0.728 91 K HN 0.086 nan 8.250 nan 0.000 0.454 92 R N 0.525 121.041 120.500 0.027 0.000 2.276 92 R HA 0.009 4.339 4.340 -0.016 0.000 0.196 92 R C 1.498 177.816 176.300 0.030 0.000 0.961 92 R CA 0.905 57.038 56.100 0.055 0.000 1.024 92 R CB 0.107 30.466 30.300 0.099 0.000 0.940 92 R HN 0.036 nan 8.270 nan 0.000 0.480 93 Q N 0.469 120.278 119.800 0.015 0.000 2.435 93 Q HA 0.185 4.516 4.340 -0.016 0.000 0.207 93 Q C 0.090 176.107 176.000 0.029 0.000 0.956 93 Q CA 1.024 56.838 55.803 0.018 0.000 0.917 93 Q CB 0.271 29.022 28.738 0.022 0.000 0.997 93 Q HN 0.515 nan 8.270 nan 0.000 0.497 94 G N 1.432 110.244 108.800 0.020 0.000 3.172 94 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.686 94 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.686 94 G C -1.054 173.847 174.900 0.002 0.000 1.009 94 G CA -0.719 44.387 45.100 0.009 0.000 0.787 94 G HN 0.197 nan 8.290 nan 0.000 0.559 95 R N 1.301 121.788 120.500 -0.021 0.000 2.294 95 R HA 0.606 4.936 4.340 -0.016 0.000 0.319 95 R C 0.067 176.311 176.300 -0.092 0.000 0.984 95 R CA -0.566 55.509 56.100 -0.041 0.000 0.861 95 R CB 1.443 31.718 30.300 -0.041 0.000 1.104 95 R HN 0.455 nan 8.270 nan 0.000 0.451 96 T N 4.600 119.072 114.554 -0.137 0.000 2.767 96 T HA 0.402 4.742 4.350 -0.016 0.000 0.288 96 T C 0.039 174.456 174.700 -0.472 0.000 0.963 96 T CA -0.460 61.468 62.100 -0.287 0.000 1.019 96 T CB 0.593 69.287 68.868 -0.291 0.000 0.923 96 T HN 0.216 nan 8.240 nan 0.000 0.468 97 L N 2.232 123.138 121.223 -0.528 0.000 2.303 97 L HA 0.503 4.834 4.340 -0.016 0.000 0.266 97 L C -0.343 176.061 176.870 -0.777 0.000 1.011 97 L CA -1.122 53.385 54.840 -0.555 0.000 0.818 97 L CB 1.516 43.421 42.059 -0.256 0.000 1.326 97 L HN 0.697 nan 8.230 nan 0.000 0.435 98 Y N -0.137 120.075 120.300 -0.147 0.000 2.720 98 Y HA 0.543 5.084 4.550 -0.015 0.000 0.277 98 Y C 0.798 176.561 175.900 -0.229 0.000 1.144 98 Y CA -0.330 57.672 58.100 -0.164 0.000 1.221 98 Y CB 0.760 39.158 38.460 -0.103 0.000 1.163 98 Y HN 0.627 nan 8.280 nan 0.000 0.537 99 G N -1.080 107.549 108.800 -0.285 0.000 2.494 99 G HA2 0.468 4.419 3.960 -0.016 0.000 0.308 99 G HA3 0.468 4.419 3.960 -0.016 0.000 0.308 99 G C -1.724 172.824 174.900 -0.587 0.000 1.263 99 G CA -0.703 44.147 45.100 -0.416 0.000 0.840 99 G HN -0.099 nan 8.290 nan 0.000 0.479 100 F N 0.000 119.956 119.950 0.010 0.000 0.000 100 F HA 0.000 4.517 4.527 -0.016 0.000 0.000 100 F CA 0.000 58.001 58.000 0.002 0.000 0.000 100 F CB 0.000 39.001 39.000 0.002 0.000 0.000 100 F HN 0.000 nan 8.300 nan 0.000 0.000