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 2q68_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGAGNFE PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 L N 1.269 122.539 121.223 0.078 0.000 2.079 2 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 2 L C 2.511 179.420 176.870 0.066 0.000 1.081 2 L CA 2.903 57.781 54.840 0.063 0.000 0.752 2 L CB -0.055 42.026 42.059 0.036 0.000 0.896 2 L HN 1.093 nan 8.230 nan 0.000 0.433 3 S N -0.508 115.238 115.700 0.075 0.000 2.353 3 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 3 S C 1.892 176.543 174.600 0.085 0.000 1.035 3 S CA 1.845 60.085 58.200 0.067 0.000 1.025 3 S CB -0.514 62.729 63.200 0.072 0.000 0.902 3 S HN 0.536 nan 8.310 nan 0.000 0.440 4 F N 1.937 121.885 119.950 -0.002 0.000 2.102 4 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 4 F C 2.072 177.870 175.800 -0.003 0.000 1.105 4 F CA 1.399 59.397 58.000 -0.002 0.000 1.239 4 F CB -0.488 38.511 39.000 -0.002 0.000 0.991 4 F HN 0.204 nan 8.300 nan 0.000 0.474 5 L N -0.018 121.243 121.223 0.063 0.000 2.012 5 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 5 L C 2.366 179.167 176.870 -0.114 0.000 1.073 5 L CA 1.684 56.504 54.840 -0.033 0.000 0.748 5 L CB -1.163 40.932 42.059 0.061 0.000 0.891 5 L HN 0.252 nan 8.230 nan 0.000 0.431 6 L N -0.376 120.805 121.223 -0.069 0.000 2.046 6 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 6 L C 2.621 179.427 176.870 -0.108 0.000 1.077 6 L CA 1.874 56.673 54.840 -0.068 0.000 0.747 6 L CB -1.332 40.707 42.059 -0.034 0.000 0.896 6 L HN 0.240 nan 8.230 nan 0.000 0.432 7 T N -0.469 113.995 114.554 -0.151 0.000 2.708 7 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 7 T C 2.019 176.589 174.700 -0.217 0.000 1.037 7 T CA 1.235 63.233 62.100 -0.170 0.000 1.146 7 T CB -0.349 68.406 68.868 -0.188 0.000 0.865 7 T HN 0.201 nan 8.240 nan 0.000 0.435 8 L N 0.621 121.634 121.223 -0.350 0.000 1.990 8 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 8 L C 2.635 179.404 176.870 -0.169 0.000 1.072 8 L CA 1.815 56.469 54.840 -0.310 0.000 0.755 8 L CB -0.337 41.481 42.059 -0.401 0.000 0.889 8 L HN 0.274 nan 8.230 nan 0.000 0.432 9 K N -0.777 119.538 120.400 -0.140 0.000 2.103 9 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 9 K C 2.168 178.724 176.600 -0.074 0.000 1.048 9 K CA 1.589 57.822 56.287 -0.089 0.000 0.930 9 K CB -0.202 32.256 32.500 -0.070 0.000 0.716 9 K HN 0.278 nan 8.250 nan 0.000 0.444 10 R N 0.878 121.332 120.500 -0.077 0.000 2.081 10 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 10 R C 2.225 178.493 176.300 -0.053 0.000 1.131 10 R CA 1.447 57.512 56.100 -0.058 0.000 0.960 10 R CB -0.088 30.179 30.300 -0.055 0.000 0.856 10 R HN 0.125 nan 8.270 nan 0.000 0.436 11 M N 0.217 119.778 119.600 -0.066 0.000 2.086 11 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 11 M C 2.019 178.296 176.300 -0.039 0.000 1.067 11 M CA 1.342 56.612 55.300 -0.051 0.000 1.116 11 M CB -0.204 32.358 32.600 -0.065 0.000 1.348 11 M HN 0.132 nan 8.290 nan 0.000 0.407 12 L N -0.026 121.166 121.223 -0.052 0.000 2.079 12 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 12 L C 2.440 179.287 176.870 -0.038 0.000 1.081 12 L CA 1.805 56.617 54.840 -0.047 0.000 0.752 12 L CB -0.870 41.151 42.059 -0.064 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.433 13 R N -1.019 119.457 120.500 -0.039 0.000 2.081 13 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 13 R C 2.200 178.488 176.300 -0.020 0.000 1.131 13 R CA 1.315 57.396 56.100 -0.032 0.000 0.960 13 R CB -0.511 29.770 30.300 -0.032 0.000 0.856 13 R HN 0.382 nan 8.270 nan 0.000 0.436 14 A N 0.123 122.931 122.820 -0.020 0.000 2.015 14 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 14 A C 2.334 179.913 177.584 -0.007 0.000 1.163 14 A CA 1.240 53.267 52.037 -0.017 0.000 0.646 14 A CB -0.715 18.274 19.000 -0.019 0.000 0.806 14 A HN 0.495 nan 8.150 nan 0.000 0.448 15 C N -0.645 118.668 119.300 0.021 0.000 2.500 15 C HA 0.089 4.549 4.460 -0.000 0.000 0.279 15 C C 2.560 177.663 174.990 0.188 0.000 1.288 15 C CA 0.966 60.044 59.018 0.100 0.000 1.710 15 C CB -1.343 26.478 27.740 0.137 0.000 2.052 15 C HN 0.606 nan 8.230 nan 0.000 0.488 16 L N 0.605 121.881 121.223 0.087 0.000 2.275 16 L HA -0.074 4.265 4.340 -0.000 0.000 0.215 16 L C 2.772 179.681 176.870 0.066 0.000 1.119 16 L CA 1.287 56.167 54.840 0.067 0.000 0.790 16 L CB -0.861 41.172 42.059 -0.043 0.000 0.919 16 L HN 0.403 nan 8.230 nan 0.000 0.443 17 R N 0.797 121.307 120.500 0.016 0.000 2.115 17 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 17 R C 2.308 178.574 176.300 -0.057 0.000 1.111 17 R CA 1.196 57.288 56.100 -0.013 0.000 0.976 17 R CB -0.092 30.195 30.300 -0.022 0.000 0.870 17 R HN 0.321 nan 8.270 nan 0.000 0.445 18 A N 0.204 122.939 122.820 -0.140 0.000 1.929 18 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 18 A C 1.555 178.800 177.584 -0.566 0.000 1.176 18 A CA 0.525 52.329 52.037 -0.389 0.000 0.628 18 A CB -0.758 17.863 19.000 -0.633 0.000 0.816 18 A HN 0.535 nan 8.150 nan 0.000 0.444 19 W N 0.313 121.306 121.300 -0.512 0.000 3.109 19 W HA 0.049 4.708 4.660 -0.000 0.000 0.242 19 W C 1.639 178.085 176.519 -0.121 0.000 1.318 19 W CA 1.097 58.238 57.345 -0.340 0.000 1.491 19 W CB 0.048 29.349 29.460 -0.264 0.000 1.120 19 W HN 0.442 nan 8.180 nan 0.000 0.715 20 K N 0.138 120.558 120.400 0.034 0.000 2.399 20 K HA -0.032 4.287 4.320 -0.000 0.000 0.196 20 K C -0.078 176.549 176.600 0.044 0.000 1.103 20 K CA -0.072 56.248 56.287 0.055 0.000 0.986 20 K CB 0.172 32.692 32.500 0.034 0.000 0.952 20 K HN -0.210 nan 8.250 nan 0.000 0.541 21 D N 1.455 121.865 120.400 0.017 0.000 2.417 21 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 21 D C 0.728 177.084 176.300 0.093 0.000 1.166 21 D CA 0.377 54.405 54.000 0.047 0.000 0.881 21 D CB 1.151 41.977 40.800 0.043 0.000 1.164 21 D HN -0.010 nan 8.370 nan 0.000 0.467 22 K N 2.568 123.010 120.400 0.070 0.000 2.063 22 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 22 K C 1.581 178.217 176.600 0.060 0.000 1.048 22 K CA 1.378 57.705 56.287 0.068 0.000 0.928 22 K CB 0.023 32.548 32.500 0.042 0.000 0.713 22 K HN 0.602 nan 8.250 nan 0.000 0.442 23 E N 0.212 120.438 120.200 0.043 0.000 2.077 23 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 23 E C 1.951 178.536 176.600 -0.025 0.000 0.989 23 E CA 1.049 57.446 56.400 -0.004 0.000 0.800 23 E CB -0.255 29.440 29.700 -0.008 0.000 0.746 23 E HN 0.265 nan 8.360 nan 0.000 0.452 24 F N 2.355 122.248 119.950 -0.095 0.000 2.186 24 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 24 F C 2.223 177.984 175.800 -0.065 0.000 1.090 24 F CA 1.464 59.391 58.000 -0.121 0.000 1.307 24 F CB -0.021 38.898 39.000 -0.134 0.000 1.019 24 F HN -0.095 nan 8.300 nan 0.000 0.489 25 Q N -0.361 119.584 119.800 0.241 0.000 2.084 25 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 25 Q C 2.353 178.433 176.000 0.133 0.000 0.978 25 Q CA 1.858 57.809 55.803 0.247 0.000 0.844 25 Q CB -0.559 28.306 28.738 0.212 0.000 0.898 25 Q HN 0.340 nan 8.270 nan 0.000 0.426 26 V N 1.494 121.421 119.914 0.021 0.000 2.233 26 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 26 V C 2.297 178.312 176.094 -0.132 0.000 1.050 26 V CA 1.765 64.040 62.300 -0.043 0.000 1.010 26 V CB -0.671 31.110 31.823 -0.071 0.000 0.637 26 V HN 0.348 nan 8.190 nan 0.000 0.444 27 L N -1.139 119.906 121.223 -0.296 0.000 2.051 27 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 27 L C 2.394 179.072 176.870 -0.319 0.000 1.076 27 L CA 2.108 56.624 54.840 -0.539 0.000 0.758 27 L CB -0.669 40.662 42.059 -1.213 0.000 0.890 27 L HN 0.399 nan 8.230 nan 0.000 0.433 28 F N 0.045 119.808 119.950 -0.312 0.000 2.113 28 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 28 F C 2.272 178.080 175.800 0.013 0.000 1.103 28 F CA 1.500 59.470 58.000 -0.051 0.000 1.248 28 F CB -0.386 38.616 39.000 0.004 0.000 0.999 28 F HN -0.268 nan 8.300 nan 0.000 0.475 29 V N 0.969 120.833 119.914 -0.083 0.000 2.287 29 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 29 V C 2.578 178.565 176.094 -0.179 0.000 1.053 29 V CA 2.071 64.285 62.300 -0.144 0.000 1.027 29 V CB -0.797 31.030 31.823 0.007 0.000 0.646 29 V HN 0.392 nan 8.190 nan 0.000 0.447 30 L N 0.474 121.611 121.223 -0.143 0.000 2.079 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 30 L C 2.806 179.590 176.870 -0.144 0.000 1.081 30 L CA 2.271 57.032 54.840 -0.131 0.000 0.752 30 L CB -1.076 40.898 42.059 -0.142 0.000 0.896 30 L HN 0.632 nan 8.230 nan 0.000 0.433 31 T N -2.144 112.306 114.554 -0.172 0.000 2.857 31 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 31 T C 1.876 176.474 174.700 -0.169 0.000 1.048 31 T CA 0.584 62.598 62.100 -0.144 0.000 1.139 31 T CB -0.145 68.688 68.868 -0.058 0.000 0.874 31 T HN 0.040 nan 8.240 nan 0.000 0.455 32 I N 0.984 121.379 120.570 -0.292 0.000 2.179 32 I HA -0.015 4.155 4.170 -0.000 0.000 0.242 32 I C 2.462 178.520 176.117 -0.098 0.000 1.088 32 I CA 0.775 61.934 61.300 -0.234 0.000 1.357 32 I CB -1.415 36.374 38.000 -0.351 0.000 1.051 32 I HN 0.266 nan 8.210 nan 0.000 0.409 33 L N 0.642 121.808 121.223 -0.095 0.000 2.012 33 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 33 L C 2.635 179.517 176.870 0.021 0.000 1.073 33 L CA 1.998 56.821 54.840 -0.027 0.000 0.748 33 L CB -1.414 40.626 42.059 -0.032 0.000 0.891 33 L HN 0.218 nan 8.230 nan 0.000 0.431 34 T N -0.805 113.750 114.554 0.001 0.000 2.746 34 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 34 T C 1.853 176.672 174.700 0.198 0.000 1.039 34 T CA 0.992 63.128 62.100 0.060 0.000 1.142 34 T CB -0.233 68.581 68.868 -0.091 0.000 0.866 34 T HN 0.034 nan 8.240 nan 0.000 0.444 35 L N 0.665 121.959 121.223 0.117 0.000 2.046 35 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 35 L C 2.246 179.221 176.870 0.176 0.000 1.077 35 L CA 1.297 56.245 54.840 0.180 0.000 0.747 35 L CB -0.898 41.207 42.059 0.077 0.000 0.896 35 L HN 0.321 nan 8.230 nan 0.000 0.432 36 I N -1.443 119.193 120.570 0.110 0.000 2.179 36 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 36 I C 2.387 178.571 176.117 0.112 0.000 1.088 36 I CA 1.258 62.613 61.300 0.092 0.000 1.357 36 I CB -0.452 37.582 38.000 0.057 0.000 1.051 36 I HN 0.169 nan 8.210 nan 0.000 0.409 37 S N 0.999 116.784 115.700 0.141 0.000 2.365 37 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 37 S C 2.154 176.844 174.600 0.149 0.000 1.039 37 S CA 1.503 59.797 58.200 0.156 0.000 1.033 37 S CB -1.040 62.289 63.200 0.216 0.000 0.887 37 S HN 0.654 nan 8.310 nan 0.000 0.447 38 G N 1.429 110.375 108.800 0.244 0.000 2.446 38 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 38 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 38 G C 1.475 176.444 174.900 0.116 0.000 1.168 38 G CA 1.541 46.688 45.100 0.077 0.000 0.771 38 G HN 0.497 nan 8.290 nan 0.000 0.551 39 T N 1.302 115.961 114.554 0.175 0.000 2.720 39 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 39 T C 2.361 177.104 174.700 0.072 0.000 1.037 39 T CA 1.136 63.329 62.100 0.155 0.000 1.144 39 T CB -0.153 68.785 68.868 0.117 0.000 0.864 39 T HN 0.254 nan 8.240 nan 0.000 0.444 40 I N 0.040 120.625 120.570 0.026 0.000 2.163 40 I HA -0.104 4.066 4.170 -0.000 0.000 0.240 40 I C 2.105 178.141 176.117 -0.135 0.000 1.081 40 I CA 1.327 62.607 61.300 -0.033 0.000 1.353 40 I CB -0.398 37.594 38.000 -0.013 0.000 1.054 40 I HN 0.153 nan 8.210 nan 0.000 0.407 41 F N 1.225 120.933 119.950 -0.403 0.000 2.065 41 F HA -0.343 4.184 4.527 -0.000 0.000 0.298 41 F C 2.338 177.757 175.800 -0.635 0.000 1.112 41 F CA 1.885 59.446 58.000 -0.732 0.000 1.212 41 F CB -0.556 37.513 39.000 -1.552 0.000 0.975 41 F HN 0.001 nan 8.300 nan 0.000 0.476 42 Y N -0.553 119.692 120.300 -0.092 0.000 2.421 42 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 42 Y C 2.667 178.459 175.900 -0.180 0.000 1.136 42 Y CA 0.950 58.997 58.100 -0.089 0.000 1.255 42 Y CB -0.585 37.915 38.460 0.065 0.000 0.991 42 Y HN 0.036 nan 8.280 nan 0.000 0.552 43 S N -0.706 114.965 115.700 -0.048 0.000 2.371 43 S HA -0.143 4.326 4.470 -0.000 0.000 0.224 43 S C 2.013 176.534 174.600 -0.132 0.000 1.029 43 S CA 1.719 59.877 58.200 -0.070 0.000 0.978 43 S CB -0.363 62.806 63.200 -0.051 0.000 0.833 43 S HN 0.435 nan 8.310 nan 0.000 0.466 44 T N 1.969 116.390 114.554 -0.222 0.000 2.684 44 T HA -0.002 4.348 4.350 -0.000 0.000 0.253 44 T C 2.008 176.535 174.700 -0.287 0.000 1.057 44 T CA 1.309 63.263 62.100 -0.243 0.000 1.162 44 T CB -0.536 68.167 68.868 -0.276 0.000 0.868 44 T HN 0.162 nan 8.240 nan 0.000 0.409 45 V N 1.733 121.326 119.914 -0.535 0.000 2.407 45 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 45 V C 2.319 178.282 176.094 -0.218 0.000 1.055 45 V CA 1.504 63.521 62.300 -0.472 0.000 1.049 45 V CB -0.471 30.730 31.823 -1.038 0.000 0.662 45 V HN 0.436 nan 8.190 nan 0.000 0.455 46 E N -0.346 119.760 120.200 -0.157 0.000 2.476 46 E HA 0.199 4.549 4.350 -0.000 0.000 0.199 46 E C 1.566 178.165 176.600 -0.002 0.000 1.021 46 E CA 0.701 57.121 56.400 0.033 0.000 0.907 46 E CB 0.505 30.346 29.700 0.236 0.000 0.974 46 E HN 0.598 nan 8.360 nan 0.000 0.489 47 G N 2.356 111.118 108.800 -0.063 0.000 2.333 47 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.296 47 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.296 47 G C 0.050 174.908 174.900 -0.069 0.000 1.059 47 G CA 0.366 45.430 45.100 -0.060 0.000 1.050 47 G HN 0.136 nan 8.290 nan 0.000 0.508 48 L N -0.813 120.354 121.223 -0.093 0.000 2.344 48 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 48 L C 1.350 178.167 176.870 -0.087 0.000 1.035 48 L CA -1.290 53.467 54.840 -0.138 0.000 0.807 48 L CB 1.067 42.980 42.059 -0.244 0.000 1.237 48 L HN 0.192 nan 8.230 nan 0.000 0.442 49 R N 1.615 122.065 120.500 -0.084 0.000 2.643 49 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 49 R C -1.612 174.667 176.300 -0.034 0.000 1.061 49 R CA -1.263 54.806 56.100 -0.052 0.000 1.107 49 R CB 0.052 30.322 30.300 -0.050 0.000 0.999 49 R HN 0.348 nan 8.270 nan 0.000 0.460 50 P HA -0.253 nan 4.420 nan 0.000 0.216 50 P C 1.169 178.487 177.300 0.030 0.000 1.157 50 P CA 1.335 64.441 63.100 0.011 0.000 0.880 50 P CB 0.026 31.732 31.700 0.011 0.000 0.791 51 I N -0.777 119.805 120.570 0.020 0.000 2.361 51 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 51 I C 1.100 177.250 176.117 0.056 0.000 1.133 51 I CA 1.725 63.049 61.300 0.039 0.000 1.413 51 I CB -0.137 37.873 38.000 0.018 0.000 1.073 51 I HN -0.092 nan 8.210 nan 0.000 0.424 52 D N 0.758 121.159 120.400 0.003 0.000 2.289 52 D HA 0.005 4.644 4.640 -0.000 0.000 0.207 52 D C 2.076 178.384 176.300 0.013 0.000 0.966 52 D CA 1.036 55.023 54.000 -0.021 0.000 0.868 52 D CB 0.230 40.947 40.800 -0.138 0.000 0.943 52 D HN 0.451 nan 8.370 nan 0.000 0.514 53 A N 0.738 123.578 122.820 0.034 0.000 1.935 53 A HA -0.035 4.284 4.320 -0.000 0.000 0.214 53 A C 2.079 179.780 177.584 0.195 0.000 1.178 53 A CA 0.455 52.560 52.037 0.113 0.000 0.640 53 A CB -0.372 18.705 19.000 0.129 0.000 0.825 53 A HN 0.195 nan 8.150 nan 0.000 0.447 54 L N -1.612 119.706 121.223 0.158 0.000 2.056 54 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 54 L C 2.234 179.195 176.870 0.152 0.000 1.078 54 L CA 2.143 57.076 54.840 0.155 0.000 0.749 54 L CB -0.885 41.248 42.059 0.124 0.000 0.901 54 L HN 0.493 nan 8.230 nan 0.000 0.433 55 Y N -0.857 119.475 120.300 0.054 0.000 2.128 55 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 55 Y C 2.375 178.306 175.900 0.051 0.000 1.154 55 Y CA 2.272 60.398 58.100 0.044 0.000 1.149 55 Y CB -0.578 37.899 38.460 0.029 0.000 0.976 55 Y HN 0.299 nan 8.280 nan 0.000 0.505 56 F N 0.130 120.100 119.950 0.033 0.000 2.171 56 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 56 F C 2.410 178.150 175.800 -0.100 0.000 1.090 56 F CA 1.774 59.719 58.000 -0.092 0.000 1.293 56 F CB -0.714 38.128 39.000 -0.264 0.000 1.013 56 F HN -0.025 nan 8.300 nan 0.000 0.486 57 S N -0.246 115.433 115.700 -0.034 0.000 2.368 57 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 57 S C 2.209 176.850 174.600 0.068 0.000 1.030 57 S CA 1.389 59.663 58.200 0.124 0.000 0.999 57 S CB -0.593 62.785 63.200 0.297 0.000 0.844 57 S HN 0.239 nan 8.310 nan 0.000 0.459 58 V N 2.176 122.055 119.914 -0.059 0.000 2.244 58 V HA -0.154 3.965 4.120 -0.000 0.000 0.244 58 V C 2.534 178.489 176.094 -0.232 0.000 1.042 58 V CA 1.809 64.034 62.300 -0.125 0.000 1.006 58 V CB -1.070 30.663 31.823 -0.150 0.000 0.641 58 V HN 0.555 nan 8.190 nan 0.000 0.446 59 V N -1.880 117.802 119.914 -0.387 0.000 2.568 59 V HA -0.244 3.875 4.120 -0.000 0.000 0.253 59 V C 2.073 177.979 176.094 -0.313 0.000 1.072 59 V CA 2.582 64.664 62.300 -0.362 0.000 1.084 59 V CB -1.507 30.065 31.823 -0.418 0.000 0.676 59 V HN 0.567 nan 8.190 nan 0.000 0.469 60 T N 0.594 114.906 114.554 -0.403 0.000 2.852 60 T HA 0.089 4.439 4.350 -0.000 0.000 0.256 60 T C 1.738 176.318 174.700 -0.199 0.000 1.038 60 T CA 1.573 63.449 62.100 -0.372 0.000 1.141 60 T CB -0.222 68.278 68.868 -0.613 0.000 0.869 60 T HN 0.408 nan 8.240 nan 0.000 0.439 61 L N 1.925 123.067 121.223 -0.135 0.000 2.201 61 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 61 L C 2.401 179.141 176.870 -0.216 0.000 1.105 61 L CA 1.489 56.187 54.840 -0.236 0.000 0.775 61 L CB -0.616 41.273 42.059 -0.283 0.000 0.913 61 L HN 0.380 nan 8.230 nan 0.000 0.440 62 T N -5.518 108.930 114.554 -0.176 0.000 3.081 62 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 62 T C 1.056 175.671 174.700 -0.143 0.000 1.100 62 T CA 0.671 62.680 62.100 -0.151 0.000 1.038 62 T CB -0.535 68.256 68.868 -0.128 0.000 0.962 62 T HN 0.493 nan 8.240 nan 0.000 0.516 63 T N -1.545 112.913 114.554 -0.160 0.000 5.377 63 T HA -0.246 4.104 4.350 -0.000 0.000 0.273 63 T C 1.017 175.652 174.700 -0.108 0.000 2.061 63 T CA 0.660 62.676 62.100 -0.140 0.000 3.492 63 T CB -2.725 66.066 68.868 -0.130 0.000 1.062 63 T HN 0.335 nan 8.240 nan 0.000 1.051 64 V N 1.285 121.130 119.914 -0.115 0.000 2.323 64 V HA 0.423 4.543 4.120 -0.000 0.000 0.244 64 V C 2.093 178.145 176.094 -0.069 0.000 1.041 64 V CA 2.056 64.304 62.300 -0.087 0.000 1.025 64 V CB -1.089 30.672 31.823 -0.103 0.000 0.656 64 V HN 2.080 nan 8.190 nan 0.000 0.451 65 G N -0.573 108.169 108.800 -0.097 0.000 2.785 65 G HA2 0.235 4.195 3.960 -0.000 0.000 0.686 65 G HA3 0.235 4.195 3.960 -0.000 0.000 0.686 65 G C -0.438 174.474 174.900 0.019 0.000 1.155 65 G CA -0.558 44.513 45.100 -0.048 0.000 0.760 65 G HN 1.020 nan 8.290 nan 0.000 0.624 66 A N 0.909 123.797 122.820 0.113 0.000 2.327 66 A HA 0.802 5.122 4.320 -0.000 0.000 0.283 66 A C 1.622 179.328 177.584 0.203 0.000 1.127 66 A CA 0.862 53.055 52.037 0.260 0.000 0.810 66 A CB 1.155 20.474 19.000 0.531 0.000 1.066 66 A HN 2.352 nan 8.150 nan 0.000 0.492 67 G N 0.347 109.263 108.800 0.194 0.000 2.572 67 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 67 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 67 G C 0.739 175.706 174.900 0.112 0.000 1.133 67 G CA 0.760 45.937 45.100 0.129 0.000 0.791 67 G HN 0.706 nan 8.290 nan 0.000 0.538 68 N N -1.517 117.270 118.700 0.146 0.000 2.297 68 N HA 0.090 4.830 4.740 -0.000 0.000 0.247 68 N C -0.349 175.227 175.510 0.110 0.000 1.138 68 N CA -0.452 52.663 53.050 0.107 0.000 0.813 68 N CB 0.729 39.271 38.487 0.093 0.000 1.496 68 N HN 0.240 nan 8.380 nan 0.000 0.480 69 F N 3.452 123.415 119.950 0.021 0.000 2.382 69 F HA 0.319 4.846 4.527 -0.001 0.000 0.331 69 F C -0.230 175.498 175.800 -0.121 0.000 1.121 69 F CA -0.197 57.751 58.000 -0.087 0.000 1.183 69 F CB 0.722 39.617 39.000 -0.174 0.000 1.207 69 F HN -0.028 nan 8.300 nan 0.000 0.555 70 E N 4.044 123.318 120.200 -1.543 0.000 2.378 70 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 70 E C -3.026 172.713 176.600 -1.434 0.000 0.979 70 E CA -2.537 53.202 56.400 -1.102 0.000 0.795 70 E CB 1.188 30.664 29.700 -0.374 0.000 1.221 70 E HN 0.201 nan 8.360 nan 0.000 0.428 71 P HA -0.114 nan 4.420 nan 0.000 0.261 71 P C 0.065 177.236 177.300 -0.215 0.000 1.173 71 P CA 0.335 63.260 63.100 -0.293 0.000 0.760 71 P CB 0.461 32.221 31.700 0.100 0.000 0.783 72 Q N 0.690 120.426 119.800 -0.106 0.000 2.339 72 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 72 Q C 1.034 177.049 176.000 0.026 0.000 0.925 72 Q CA 1.008 56.779 55.803 -0.053 0.000 0.898 72 Q CB -0.367 28.359 28.738 -0.021 0.000 1.013 72 Q HN 0.575 nan 8.270 nan 0.000 0.504 73 T N -1.414 113.190 114.554 0.084 0.000 2.902 73 T HA 0.217 4.567 4.350 -0.000 0.000 0.280 73 T C 0.501 175.303 174.700 0.169 0.000 0.992 73 T CA -0.587 61.588 62.100 0.125 0.000 1.015 73 T CB 1.281 70.244 68.868 0.159 0.000 1.044 73 T HN -0.224 nan 8.240 nan 0.000 0.520 74 D N -0.097 120.408 120.400 0.175 0.000 2.178 74 D HA 0.016 4.656 4.640 -0.000 0.000 0.202 74 D C 1.319 177.809 176.300 0.316 0.000 0.974 74 D CA 0.641 54.756 54.000 0.192 0.000 0.841 74 D CB -0.319 40.567 40.800 0.144 0.000 0.953 74 D HN 0.507 nan 8.370 nan 0.000 0.478 75 F N 1.502 121.550 119.950 0.164 0.000 2.146 75 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 75 F C 2.273 178.317 175.800 0.407 0.000 1.096 75 F CA 1.437 59.586 58.000 0.248 0.000 1.275 75 F CB -0.796 38.330 39.000 0.210 0.000 1.008 75 F HN -0.024 nan 8.300 nan 0.000 0.480 76 G N 0.239 109.294 108.800 0.426 0.000 2.440 76 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 76 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 76 G C 1.828 176.945 174.900 0.362 0.000 1.154 76 G CA 0.887 46.261 45.100 0.458 0.000 0.767 76 G HN 0.361 nan 8.290 nan 0.000 0.552 77 K N -0.083 120.480 120.400 0.271 0.000 2.057 77 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 77 K C 2.430 179.146 176.600 0.193 0.000 1.050 77 K CA 0.915 57.328 56.287 0.209 0.000 0.935 77 K CB -0.223 32.366 32.500 0.149 0.000 0.715 77 K HN 0.320 nan 8.250 nan 0.000 0.439 78 I N 0.331 121.028 120.570 0.211 0.000 2.226 78 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 78 I C 2.253 178.436 176.117 0.110 0.000 1.100 78 I CA 1.124 62.532 61.300 0.180 0.000 1.374 78 I CB -0.235 37.912 38.000 0.245 0.000 1.057 78 I HN 0.070 nan 8.210 nan 0.000 0.413 79 F N 1.795 121.666 119.950 -0.131 0.000 2.095 79 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 79 F C 2.577 178.254 175.800 -0.206 0.000 1.104 79 F CA 2.184 59.927 58.000 -0.427 0.000 1.232 79 F CB -0.579 37.585 39.000 -1.393 0.000 0.987 79 F HN -0.058 nan 8.300 nan 0.000 0.475 80 T N 1.637 116.254 114.554 0.104 0.000 2.720 80 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 80 T C 2.081 176.824 174.700 0.072 0.000 1.037 80 T CA 2.063 64.288 62.100 0.209 0.000 1.144 80 T CB -0.556 68.551 68.868 0.398 0.000 0.864 80 T HN 0.305 nan 8.240 nan 0.000 0.444 81 I N 0.633 121.246 120.570 0.072 0.000 2.179 81 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 81 I C 2.142 178.342 176.117 0.139 0.000 1.088 81 I CA 0.913 62.273 61.300 0.099 0.000 1.357 81 I CB -0.349 37.748 38.000 0.162 0.000 1.051 81 I HN 0.172 nan 8.210 nan 0.000 0.409 82 L N -0.428 120.822 121.223 0.046 0.000 2.083 82 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 82 L C 2.474 179.295 176.870 -0.081 0.000 1.083 82 L CA 1.854 56.708 54.840 0.024 0.000 0.752 82 L CB -1.755 40.233 42.059 -0.119 0.000 0.899 82 L HN 0.259 nan 8.230 nan 0.000 0.433 83 Y N 0.575 120.612 120.300 -0.439 0.000 2.128 83 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 83 Y C 2.614 178.353 175.900 -0.268 0.000 1.154 83 Y CA 1.505 59.336 58.100 -0.448 0.000 1.149 83 Y CB -0.258 37.906 38.460 -0.494 0.000 0.976 83 Y HN 0.072 nan 8.280 nan 0.000 0.505 84 I N -1.220 119.247 120.570 -0.173 0.000 2.208 84 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 84 I C 1.950 177.793 176.117 -0.457 0.000 1.097 84 I CA 1.523 62.610 61.300 -0.355 0.000 1.363 84 I CB -0.505 37.238 38.000 -0.427 0.000 1.051 84 I HN 0.107 nan 8.210 nan 0.000 0.413 85 F N 0.342 120.183 119.950 -0.183 0.000 2.293 85 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 85 F C 2.298 177.961 175.800 -0.228 0.000 1.086 85 F CA 1.028 58.915 58.000 -0.188 0.000 1.375 85 F CB -0.386 38.534 39.000 -0.134 0.000 1.045 85 F HN -0.034 nan 8.300 nan 0.000 0.516 86 I N -0.255 120.243 120.570 -0.120 0.000 2.179 86 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 86 I C 2.807 178.772 176.117 -0.255 0.000 1.088 86 I CA 1.467 62.653 61.300 -0.189 0.000 1.357 86 I CB -1.130 36.710 38.000 -0.267 0.000 1.051 86 I HN 0.191 nan 8.210 nan 0.000 0.409 87 G N 1.574 110.162 108.800 -0.353 0.000 2.446 87 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 87 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 87 G C 1.574 176.297 174.900 -0.294 0.000 1.168 87 G CA 0.618 45.517 45.100 -0.335 0.000 0.771 87 G HN 0.193 nan 8.290 nan 0.000 0.551 88 I N 1.883 122.245 120.570 -0.348 0.000 2.179 88 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 88 I C 3.088 178.868 176.117 -0.561 0.000 1.088 88 I CA 1.389 62.386 61.300 -0.505 0.000 1.357 88 I CB -1.689 35.999 38.000 -0.521 0.000 1.051 88 I HN 0.239 nan 8.210 nan 0.000 0.409 89 G N 1.172 109.785 108.800 -0.312 0.000 2.440 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 89 G C 1.689 176.523 174.900 -0.109 0.000 1.154 89 G CA 0.445 45.449 45.100 -0.160 0.000 0.767 89 G HN 0.201 nan 8.290 nan 0.000 0.552 90 L N 0.512 121.654 121.223 -0.135 0.000 2.017 90 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 90 L C 3.192 180.093 176.870 0.051 0.000 1.073 90 L CA 0.923 55.711 54.840 -0.087 0.000 0.745 90 L CB -0.937 41.080 42.059 -0.070 0.000 0.894 90 L HN 0.126 nan 8.230 nan 0.000 0.432 91 V N -0.936 119.002 119.914 0.039 0.000 2.332 91 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 91 V C 2.400 178.646 176.094 0.254 0.000 1.055 91 V CA 1.723 64.108 62.300 0.142 0.000 1.038 91 V CB -0.702 31.110 31.823 -0.018 0.000 0.651 91 V HN 0.316 nan 8.190 nan 0.000 0.450 92 F N 0.775 120.757 119.950 0.052 0.000 2.161 92 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 92 F C 2.471 178.303 175.800 0.053 0.000 1.089 92 F CA 0.834 58.865 58.000 0.051 0.000 1.282 92 F CB -0.649 38.367 39.000 0.027 0.000 1.010 92 F HN 0.320 nan 8.300 nan 0.000 0.485 93 G N 0.178 109.081 108.800 0.172 0.000 2.459 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 93 G C 1.358 176.247 174.900 -0.019 0.000 1.183 93 G CA 0.701 45.788 45.100 -0.021 0.000 0.776 93 G HN 0.199 nan 8.290 nan 0.000 0.552 94 F N 0.777 120.731 119.950 0.006 0.000 2.134 94 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 94 F C 2.649 178.489 175.800 0.067 0.000 1.097 94 F CA 0.789 58.784 58.000 -0.008 0.000 1.264 94 F CB -0.286 38.681 39.000 -0.054 0.000 1.001 94 F HN 0.054 nan 8.300 nan 0.000 0.479 95 I N -0.977 119.768 120.570 0.293 0.000 2.179 95 I HA -0.351 3.818 4.170 -0.000 0.000 0.242 95 I C 2.676 178.887 176.117 0.157 0.000 1.088 95 I CA 1.565 62.985 61.300 0.200 0.000 1.357 95 I CB -0.620 37.497 38.000 0.195 0.000 1.051 95 I HN 0.222 nan 8.210 nan 0.000 0.409 96 H N 1.725 120.835 119.070 0.067 0.000 2.387 96 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 96 H C 2.121 177.465 175.328 0.027 0.000 1.099 96 H CA 1.503 57.564 56.048 0.020 0.000 1.315 96 H CB 0.139 29.900 29.762 -0.001 0.000 1.380 96 H HN 0.150 nan 8.280 nan 0.000 0.513 97 K N 0.292 120.837 120.400 0.242 0.000 2.026 97 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 97 K C 2.255 178.932 176.600 0.128 0.000 1.048 97 K CA 0.534 56.932 56.287 0.185 0.000 0.929 97 K CB -0.276 32.323 32.500 0.165 0.000 0.713 97 K HN 0.206 nan 8.250 nan 0.000 0.439 98 L N 0.483 121.784 121.223 0.130 0.000 2.265 98 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 98 L C 1.995 178.882 176.870 0.028 0.000 1.117 98 L CA 1.296 56.187 54.840 0.086 0.000 0.782 98 L CB -0.783 41.334 42.059 0.098 0.000 0.914 98 L HN 0.086 nan 8.230 nan 0.000 0.441 99 A N -2.483 120.329 122.820 -0.012 0.000 2.267 99 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 99 A C 2.086 179.610 177.584 -0.100 0.000 1.192 99 A CA 0.396 52.388 52.037 -0.074 0.000 0.851 99 A CB 0.056 18.974 19.000 -0.136 0.000 0.881 99 A HN 0.147 nan 8.150 nan 0.000 0.494 100 V N -0.181 119.695 119.914 -0.062 0.000 3.263 100 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 100 V C 1.652 177.746 176.094 0.001 0.000 1.145 100 V CA 1.314 63.594 62.300 -0.034 0.000 1.107 100 V CB -0.217 31.629 31.823 0.037 0.000 0.797 100 V HN 0.505 nan 8.190 nan 0.000 0.467 101 N N 0.317 119.026 118.700 0.015 0.000 2.463 101 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 101 N C 1.658 177.170 175.510 0.003 0.000 1.078 101 N CA 1.166 54.225 53.050 0.015 0.000 0.902 101 N CB 0.204 38.707 38.487 0.026 0.000 0.970 101 N HN 0.485 nan 8.380 nan 0.000 0.451 102 V N -2.001 117.911 119.914 -0.004 0.000 2.453 102 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 102 V C 0.921 177.009 176.094 -0.011 0.000 1.048 102 V CA 0.932 63.227 62.300 -0.008 0.000 1.049 102 V CB -0.621 31.194 31.823 -0.014 0.000 0.672 102 V HN 0.150 nan 8.190 nan 0.000 0.457 103 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 103 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481