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 3n24_1_B DATA FIRST_RESID 49 DATA SEQUENCE HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR RVLEQGRAXX DATA SEQUENCE XXXXEQAALD GVRDAYLQLQ AHTPXXXXXX XXDNDGFSEA FNGLRLRLQD DATA SEQUENCE LQQLALAGIS EAETSA 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.295 175.328 -0.055 0.000 0.993 49 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 49 H CB 0.000 29.676 29.762 -0.144 0.000 1.292 50 Y N 2.529 122.901 120.300 0.120 0.000 2.315 50 Y HA -0.064 4.540 4.550 0.090 0.000 0.288 50 Y C 2.701 178.616 175.900 0.024 0.000 1.154 50 Y CA 1.661 59.797 58.100 0.059 0.000 1.229 50 Y CB -0.208 38.277 38.460 0.042 0.000 0.980 50 Y HN 0.396 nan 8.280 nan 0.000 0.540 51 A N -1.194 121.719 122.820 0.155 0.000 1.897 51 A HA -0.135 4.240 4.320 0.091 0.000 0.215 51 A C 2.234 179.844 177.584 0.044 0.000 1.181 51 A CA 1.995 54.078 52.037 0.076 0.000 0.620 51 A CB -0.956 18.065 19.000 0.035 0.000 0.821 51 A HN 0.358 nan 8.150 nan 0.000 0.443 52 T N 0.050 114.623 114.554 0.032 0.000 3.055 52 T HA 0.083 4.488 4.350 0.091 0.000 0.265 52 T C 1.578 176.284 174.700 0.011 0.000 1.111 52 T CA 1.071 63.177 62.100 0.011 0.000 1.118 52 T CB -0.267 68.605 68.868 0.007 0.000 0.909 52 T HN 0.429 nan 8.240 nan 0.000 0.501 53 I N 0.720 121.303 120.570 0.022 0.000 2.400 53 I HA -0.003 4.221 4.170 0.091 0.000 0.248 53 I C 2.633 178.767 176.117 0.028 0.000 1.109 53 I CA 0.804 62.111 61.300 0.013 0.000 1.425 53 I CB -0.157 37.834 38.000 -0.014 0.000 1.094 53 I HN 0.127 nan 8.210 nan 0.000 0.425 54 E N 1.509 121.739 120.200 0.052 0.000 2.031 54 E HA -0.182 4.223 4.350 0.091 0.000 0.193 54 E C 2.102 178.698 176.600 -0.006 0.000 0.994 54 E CA 1.773 58.193 56.400 0.033 0.000 0.800 54 E CB -0.375 29.351 29.700 0.042 0.000 0.752 54 E HN 0.189 nan 8.360 nan 0.000 0.447 55 V N 0.316 120.218 119.914 -0.020 0.000 2.626 55 V HA -0.190 3.984 4.120 0.091 0.000 0.252 55 V C 2.435 178.484 176.094 -0.074 0.000 1.067 55 V CA 1.752 64.016 62.300 -0.060 0.000 1.081 55 V CB -0.503 31.281 31.823 -0.064 0.000 0.686 55 V HN 0.289 nan 8.190 nan 0.000 0.468 56 S N -0.950 114.726 115.700 -0.039 0.000 2.371 56 S HA -0.222 4.302 4.470 0.091 0.000 0.224 56 S C 2.001 176.590 174.600 -0.018 0.000 1.029 56 S CA 1.640 59.824 58.200 -0.028 0.000 0.978 56 S CB -0.102 63.094 63.200 -0.007 0.000 0.833 56 S HN 0.600 nan 8.310 nan 0.000 0.466 57 Q N 1.178 120.971 119.800 -0.011 0.000 2.119 57 Q HA -0.003 4.392 4.340 0.091 0.000 0.201 57 Q C 2.131 178.124 176.000 -0.010 0.000 0.972 57 Q CA 1.502 57.304 55.803 -0.001 0.000 0.847 57 Q CB -0.214 28.528 28.738 0.006 0.000 0.903 57 Q HN 0.551 nan 8.270 nan 0.000 0.433 58 Q N -0.372 119.407 119.800 -0.035 0.000 2.030 58 Q HA -0.169 4.226 4.340 0.091 0.000 0.204 58 Q C 2.124 178.081 176.000 -0.072 0.000 0.986 58 Q CA 1.622 57.393 55.803 -0.053 0.000 0.843 58 Q CB -0.223 28.466 28.738 -0.081 0.000 0.904 58 Q HN 0.400 nan 8.270 nan 0.000 0.420 59 L N 0.108 121.246 121.223 -0.142 0.000 2.046 59 L HA -0.206 4.188 4.340 0.091 0.000 0.208 59 L C 2.566 179.504 176.870 0.114 0.000 1.077 59 L CA 1.233 55.954 54.840 -0.198 0.000 0.747 59 L CB -0.406 41.423 42.059 -0.383 0.000 0.896 59 L HN 0.173 nan 8.230 nan 0.000 0.432 60 R N -0.261 120.290 120.500 0.084 0.000 2.075 60 R HA -0.214 4.181 4.340 0.091 0.000 0.232 60 R C 2.324 178.694 176.300 0.117 0.000 1.126 60 R CA 1.606 57.779 56.100 0.122 0.000 0.963 60 R CB -0.274 30.072 30.300 0.076 0.000 0.858 60 R HN 0.389 nan 8.270 nan 0.000 0.435 61 Q N 1.044 120.888 119.800 0.073 0.000 2.050 61 Q HA -0.138 4.256 4.340 0.091 0.000 0.202 61 Q C 1.977 178.037 176.000 0.101 0.000 0.980 61 Q CA 1.406 57.246 55.803 0.061 0.000 0.840 61 Q CB -0.106 28.648 28.738 0.026 0.000 0.898 61 Q HN 0.301 nan 8.270 nan 0.000 0.424 62 L N 0.153 121.453 121.223 0.128 0.000 2.083 62 L HA -0.167 4.227 4.340 0.091 0.000 0.209 62 L C 2.358 179.376 176.870 0.246 0.000 1.083 62 L CA 0.510 55.462 54.840 0.188 0.000 0.752 62 L CB -0.507 41.682 42.059 0.217 0.000 0.899 62 L HN 0.359 nan 8.230 nan 0.000 0.433 63 L N 0.191 121.589 121.223 0.291 0.000 2.017 63 L HA -0.077 4.317 4.340 0.091 0.000 0.208 63 L C 2.354 179.336 176.870 0.187 0.000 1.073 63 L CA 2.229 57.193 54.840 0.207 0.000 0.745 63 L CB -1.344 40.843 42.059 0.213 0.000 0.894 63 L HN 0.143 nan 8.230 nan 0.000 0.432 64 G N -1.149 107.772 108.800 0.202 0.000 2.422 64 G HA2 -0.279 3.736 3.960 0.091 0.000 0.218 64 G HA3 -0.279 3.736 3.960 0.091 0.000 0.218 64 G C 1.278 176.316 174.900 0.230 0.000 1.146 64 G CA 0.827 46.081 45.100 0.257 0.000 0.769 64 G HN 0.430 nan 8.290 nan 0.000 0.547 65 D N 0.494 120.987 120.400 0.156 0.000 2.123 65 D HA -0.104 4.591 4.640 0.091 0.000 0.196 65 D C 2.696 179.077 176.300 0.135 0.000 0.992 65 D CA 1.032 55.109 54.000 0.128 0.000 0.833 65 D CB -0.240 40.622 40.800 0.104 0.000 0.954 65 D HN 0.427 nan 8.370 nan 0.000 0.455 66 Q N -0.292 119.589 119.800 0.136 0.000 2.123 66 Q HA -0.001 4.393 4.340 0.091 0.000 0.199 66 Q C 2.479 178.532 176.000 0.089 0.000 0.966 66 Q CA 0.517 56.383 55.803 0.105 0.000 0.845 66 Q CB 0.029 28.826 28.738 0.097 0.000 0.907 66 Q HN 0.305 nan 8.270 nan 0.000 0.439 67 L N -0.253 121.038 121.223 0.112 0.000 2.027 67 L HA -0.179 4.216 4.340 0.091 0.000 0.206 67 L C 2.339 179.256 176.870 0.078 0.000 1.074 67 L CA 0.721 55.591 54.840 0.050 0.000 0.745 67 L CB -0.657 41.398 42.059 -0.007 0.000 0.898 67 L HN 0.073 nan 8.230 nan 0.000 0.433 68 V N 0.556 120.606 119.914 0.226 0.000 2.277 68 V HA -0.360 3.815 4.120 0.091 0.000 0.253 68 V C 2.330 178.496 176.094 0.120 0.000 1.067 68 V CA 2.295 64.725 62.300 0.217 0.000 1.047 68 V CB -0.461 31.485 31.823 0.206 0.000 0.649 68 V HN 0.343 nan 8.190 nan 0.000 0.447 69 I N -0.866 119.761 120.570 0.095 0.000 2.252 69 I HA -0.217 4.007 4.170 0.091 0.000 0.245 69 I C 2.278 178.425 176.117 0.050 0.000 1.102 69 I CA 1.428 62.768 61.300 0.067 0.000 1.385 69 I CB -0.313 37.723 38.000 0.060 0.000 1.064 69 I HN 0.245 nan 8.210 nan 0.000 0.414 70 L N 0.211 121.457 121.223 0.039 0.000 2.131 70 L HA -0.173 4.222 4.340 0.091 0.000 0.210 70 L C 2.241 179.123 176.870 0.019 0.000 1.092 70 L CA 1.139 55.990 54.840 0.018 0.000 0.759 70 L CB -0.356 41.703 42.059 -0.000 0.000 0.903 70 L HN 0.297 nan 8.230 nan 0.000 0.435 71 L N -0.867 120.379 121.223 0.038 0.000 2.599 71 L HA 0.006 4.401 4.340 0.091 0.000 0.230 71 L C 1.162 178.087 176.870 0.091 0.000 1.141 71 L CA 0.015 54.897 54.840 0.071 0.000 0.877 71 L CB -0.259 41.880 42.059 0.133 0.000 1.009 71 L HN 0.152 nan 8.230 nan 0.000 0.447 72 R N 0.052 120.594 120.500 0.070 0.000 2.637 72 R HA 0.051 4.446 4.340 0.091 0.000 0.269 72 R C 1.303 177.629 176.300 0.044 0.000 1.089 72 R CA -0.527 55.611 56.100 0.064 0.000 1.177 72 R CB 0.690 31.023 30.300 0.055 0.000 1.091 72 R HN -0.018 nan 8.270 nan 0.000 0.540 73 E N 0.584 120.808 120.200 0.040 0.000 2.038 73 E HA -0.126 4.279 4.350 0.091 0.000 0.195 73 E C 0.218 176.830 176.600 0.020 0.000 1.000 73 E CA 1.725 58.141 56.400 0.027 0.000 0.803 73 E CB -0.016 29.700 29.700 0.026 0.000 0.750 73 E HN 0.625 nan 8.360 nan 0.000 0.448 74 T N 1.665 116.232 114.554 0.022 0.000 3.053 74 T HA 0.326 4.730 4.350 0.091 0.000 0.363 74 T C -2.535 172.177 174.700 0.020 0.000 1.239 74 T CA -1.828 60.282 62.100 0.018 0.000 1.071 74 T CB 1.409 70.287 68.868 0.016 0.000 1.089 74 T HN -0.123 nan 8.240 nan 0.000 0.527 75 P HA 0.097 nan 4.420 nan 0.000 0.262 75 P C -0.379 176.933 177.300 0.020 0.000 1.199 75 P CA -0.033 63.079 63.100 0.021 0.000 0.763 75 P CB 0.540 32.249 31.700 0.015 0.000 0.790 76 D N 3.099 123.515 120.400 0.025 0.000 2.416 76 D HA 0.079 4.773 4.640 0.091 0.000 0.240 76 D C 1.688 178.002 176.300 0.024 0.000 1.250 76 D CA 0.075 54.089 54.000 0.024 0.000 0.967 76 D CB -0.117 40.700 40.800 0.028 0.000 1.059 76 D HN 0.450 nan 8.370 nan 0.000 0.512 77 G N 3.202 112.014 108.800 0.019 0.000 2.442 77 G HA2 -0.331 3.683 3.960 0.091 0.000 0.219 77 G HA3 -0.331 3.683 3.960 0.091 0.000 0.219 77 G C 1.330 176.243 174.900 0.022 0.000 1.141 77 G CA 0.749 45.859 45.100 0.018 0.000 0.763 77 G HN 0.437 nan 8.290 nan 0.000 0.554 78 Q N 0.544 120.357 119.800 0.022 0.000 2.046 78 Q HA 0.203 4.598 4.340 0.091 0.000 0.200 78 Q C 2.918 178.937 176.000 0.031 0.000 0.975 78 Q CA 1.561 57.378 55.803 0.024 0.000 0.836 78 Q CB -0.496 28.255 28.738 0.021 0.000 0.896 78 Q HN 0.428 nan 8.270 nan 0.000 0.428 79 A N 0.649 123.488 122.820 0.032 0.000 1.865 79 A HA -0.201 4.174 4.320 0.091 0.000 0.217 79 A C 2.080 179.693 177.584 0.048 0.000 1.191 79 A CA 1.520 53.580 52.037 0.039 0.000 0.623 79 A CB -0.991 18.032 19.000 0.038 0.000 0.826 79 A HN 0.371 nan 8.150 nan 0.000 0.444 80 L N -0.008 121.242 121.223 0.046 0.000 2.021 80 L HA -0.255 4.139 4.340 0.091 0.000 0.215 80 L C 2.310 179.217 176.870 0.062 0.000 1.074 80 L CA 2.794 57.665 54.840 0.053 0.000 0.760 80 L CB -0.659 41.422 42.059 0.037 0.000 0.889 80 L HN 0.608 nan 8.230 nan 0.000 0.433 81 E N -0.831 119.399 120.200 0.050 0.000 2.049 81 E HA -0.294 4.110 4.350 0.091 0.000 0.198 81 E C 2.366 179.006 176.600 0.068 0.000 1.007 81 E CA 1.638 58.070 56.400 0.054 0.000 0.809 81 E CB -0.100 29.623 29.700 0.039 0.000 0.749 81 E HN 0.459 nan 8.360 nan 0.000 0.450 82 R N -0.135 120.399 120.500 0.058 0.000 2.091 82 R HA -0.138 4.257 4.340 0.091 0.000 0.238 82 R C 2.660 179.007 176.300 0.077 0.000 1.136 82 R CA 1.486 57.621 56.100 0.059 0.000 0.959 82 R CB -0.422 29.905 30.300 0.046 0.000 0.856 82 R HN 0.059 nan 8.270 nan 0.000 0.437 83 S N 0.441 116.193 115.700 0.087 0.000 2.368 83 S HA -0.173 4.351 4.470 0.091 0.000 0.224 83 S C 1.861 176.560 174.600 0.166 0.000 1.029 83 S CA 1.223 59.492 58.200 0.114 0.000 0.988 83 S CB 0.021 63.288 63.200 0.111 0.000 0.838 83 S HN 0.320 nan 8.310 nan 0.000 0.462 84 Q N 0.416 120.321 119.800 0.176 0.000 2.135 84 Q HA -0.125 4.269 4.340 0.091 0.000 0.204 84 Q C 1.971 178.121 176.000 0.250 0.000 0.981 84 Q CA 1.813 57.778 55.803 0.270 0.000 0.856 84 Q CB -0.283 28.579 28.738 0.207 0.000 0.902 84 Q HN 0.551 nan 8.270 nan 0.000 0.425 85 N N 0.555 119.350 118.700 0.159 0.000 2.120 85 N HA -0.143 4.651 4.740 0.091 0.000 0.188 85 N C 1.255 176.824 175.510 0.098 0.000 1.024 85 N CA 1.289 54.412 53.050 0.121 0.000 0.852 85 N CB -0.062 38.474 38.487 0.081 0.000 1.003 85 N HN 0.188 nan 8.380 nan 0.000 0.424 86 D N -0.206 120.248 120.400 0.090 0.000 2.123 86 D HA -0.174 4.521 4.640 0.091 0.000 0.196 86 D C 1.708 178.025 176.300 0.029 0.000 0.992 86 D CA 0.782 54.813 54.000 0.052 0.000 0.833 86 D CB -0.296 40.535 40.800 0.052 0.000 0.954 86 D HN 0.210 nan 8.370 nan 0.000 0.455 87 F N 2.425 122.323 119.950 -0.087 0.000 2.046 87 F HA -0.230 4.339 4.527 0.069 0.000 0.297 87 F C 2.620 178.269 175.800 -0.252 0.000 1.123 87 F CA 1.929 59.788 58.000 -0.233 0.000 1.199 87 F CB -0.032 38.690 39.000 -0.463 0.000 0.972 87 F HN -0.128 nan 8.300 nan 0.000 0.474 88 R N 0.088 120.661 120.500 0.122 0.000 2.120 88 R HA -0.137 4.257 4.340 0.091 0.000 0.234 88 R C 2.337 178.636 176.300 -0.001 0.000 1.123 88 R CA 1.354 57.511 56.100 0.095 0.000 0.975 88 R CB -0.842 29.581 30.300 0.204 0.000 0.866 88 R HN 0.293 nan 8.270 nan 0.000 0.446 89 R N 1.058 121.554 120.500 -0.007 0.000 2.070 89 R HA -0.092 4.303 4.340 0.091 0.000 0.232 89 R C 2.219 178.470 176.300 -0.082 0.000 1.138 89 R CA 1.957 58.041 56.100 -0.028 0.000 0.936 89 R CB -0.303 29.991 30.300 -0.011 0.000 0.839 89 R HN 0.154 nan 8.270 nan 0.000 0.429 90 V N 1.544 121.372 119.914 -0.143 0.000 2.407 90 V HA -0.235 3.939 4.120 0.091 0.000 0.248 90 V C 2.245 178.206 176.094 -0.222 0.000 1.055 90 V CA 1.395 63.587 62.300 -0.181 0.000 1.049 90 V CB -0.461 31.226 31.823 -0.228 0.000 0.662 90 V HN 0.324 nan 8.190 nan 0.000 0.455 91 L N 0.282 121.319 121.223 -0.310 0.000 1.961 91 L HA -0.109 4.286 4.340 0.091 0.000 0.210 91 L C 2.502 179.301 176.870 -0.118 0.000 1.072 91 L CA 1.987 56.666 54.840 -0.268 0.000 0.749 91 L CB -1.068 40.807 42.059 -0.306 0.000 0.889 91 L HN 0.218 nan 8.230 nan 0.000 0.432 92 E N -0.097 120.062 120.200 -0.068 0.000 2.136 92 E HA -0.347 4.058 4.350 0.091 0.000 0.202 92 E C 2.065 178.645 176.600 -0.034 0.000 1.019 92 E CA 1.811 58.196 56.400 -0.026 0.000 0.819 92 E CB -0.388 29.310 29.700 -0.003 0.000 0.739 92 E HN 0.735 nan 8.360 nan 0.000 0.458 93 Q N -0.137 119.633 119.800 -0.050 0.000 1.975 93 Q HA -0.134 4.261 4.340 0.091 0.000 0.205 93 Q C 2.247 178.220 176.000 -0.046 0.000 0.990 93 Q CA 1.992 57.768 55.803 -0.044 0.000 0.845 93 Q CB -0.533 28.174 28.738 -0.053 0.000 0.913 93 Q HN 0.315 nan 8.270 nan 0.000 0.420 94 G N 0.553 109.314 108.800 -0.065 0.000 2.475 94 G HA2 -0.275 3.740 3.960 0.091 0.000 0.220 94 G HA3 -0.275 3.740 3.960 0.091 0.000 0.220 94 G C 1.294 176.169 174.900 -0.041 0.000 1.125 94 G CA 0.561 45.626 45.100 -0.058 0.000 0.755 94 G HN 0.302 nan 8.290 nan 0.000 0.565 95 R N 0.458 120.936 120.500 -0.038 0.000 2.366 95 R HA 0.352 4.747 4.340 0.091 0.000 0.201 95 R C 0.569 176.861 176.300 -0.014 0.000 1.057 95 R CA 0.382 56.470 56.100 -0.019 0.000 1.086 95 R CB -0.238 30.057 30.300 -0.009 0.000 0.914 95 R HN 0.417 nan 8.270 nan 0.000 0.476 104 Q N 0.705 120.505 119.800 -0.001 0.000 2.226 104 Q HA 0.004 4.399 4.340 0.091 0.000 0.204 104 Q C 1.876 177.882 176.000 0.008 0.000 0.975 104 Q CA 1.710 57.514 55.803 0.001 0.000 0.866 104 Q CB 0.053 28.790 28.738 -0.001 0.000 0.915 104 Q HN 0.443 nan 8.270 nan 0.000 0.440 105 A N 0.120 122.946 122.820 0.010 0.000 1.898 105 A HA 0.029 4.404 4.320 0.091 0.000 0.214 105 A C 2.207 179.804 177.584 0.022 0.000 1.183 105 A CA 1.150 53.197 52.037 0.016 0.000 0.622 105 A CB -0.765 18.244 19.000 0.015 0.000 0.824 105 A HN 0.463 nan 8.150 nan 0.000 0.444 106 A N -0.163 122.669 122.820 0.020 0.000 1.933 106 A HA -0.052 4.322 4.320 0.091 0.000 0.218 106 A C 2.136 179.739 177.584 0.032 0.000 1.175 106 A CA 1.483 53.536 52.037 0.026 0.000 0.628 106 A CB -0.580 18.433 19.000 0.022 0.000 0.814 106 A HN 0.462 nan 8.150 nan 0.000 0.444 107 L N -0.775 120.461 121.223 0.022 0.000 2.156 107 L HA -0.152 4.243 4.340 0.091 0.000 0.208 107 L C 1.869 178.761 176.870 0.037 0.000 1.095 107 L CA 1.212 56.065 54.840 0.020 0.000 0.770 107 L CB -0.532 41.526 42.059 -0.002 0.000 0.914 107 L HN 0.289 nan 8.230 nan 0.000 0.439 108 D N -0.002 120.419 120.400 0.035 0.000 2.144 108 D HA -0.120 4.575 4.640 0.091 0.000 0.200 108 D C 2.112 178.448 176.300 0.059 0.000 0.978 108 D CA 1.322 55.349 54.000 0.044 0.000 0.833 108 D CB -0.205 40.615 40.800 0.033 0.000 0.961 108 D HN 0.289 nan 8.370 nan 0.000 0.470 109 G N 0.312 109.145 108.800 0.055 0.000 2.408 109 G HA2 -0.169 3.845 3.960 0.091 0.000 0.217 109 G HA3 -0.169 3.845 3.960 0.091 0.000 0.217 109 G C 1.816 176.769 174.900 0.088 0.000 1.150 109 G CA 0.530 45.667 45.100 0.061 0.000 0.776 109 G HN 0.213 nan 8.290 nan 0.000 0.542 110 V N 0.705 120.681 119.914 0.102 0.000 2.295 110 V HA -0.182 3.993 4.120 0.091 0.000 0.246 110 V C 2.807 179.032 176.094 0.218 0.000 1.049 110 V CA 2.149 64.545 62.300 0.159 0.000 1.024 110 V CB -0.481 31.431 31.823 0.148 0.000 0.648 110 V HN 0.371 nan 8.190 nan 0.000 0.447 111 R N -0.060 120.549 120.500 0.182 0.000 2.083 111 R HA -0.214 4.181 4.340 0.091 0.000 0.237 111 R C 2.094 178.506 176.300 0.188 0.000 1.137 111 R CA 2.253 58.480 56.100 0.212 0.000 0.951 111 R CB -0.502 29.881 30.300 0.139 0.000 0.851 111 R HN 0.506 nan 8.270 nan 0.000 0.434 112 D N 0.092 120.568 120.400 0.126 0.000 2.123 112 D HA -0.154 4.540 4.640 0.091 0.000 0.196 112 D C 1.681 178.038 176.300 0.095 0.000 0.992 112 D CA 1.690 55.746 54.000 0.094 0.000 0.833 112 D CB -0.243 40.597 40.800 0.067 0.000 0.954 112 D HN 0.402 nan 8.370 nan 0.000 0.455 113 A N -0.322 122.565 122.820 0.112 0.000 1.929 113 A HA -0.178 4.196 4.320 0.091 0.000 0.216 113 A C 2.159 179.800 177.584 0.095 0.000 1.176 113 A CA 0.942 53.034 52.037 0.092 0.000 0.628 113 A CB -0.898 18.158 19.000 0.094 0.000 0.816 113 A HN 0.289 nan 8.150 nan 0.000 0.444 114 Y N 0.783 121.092 120.300 0.016 0.000 2.181 114 Y HA -0.159 4.441 4.550 0.084 0.000 0.288 114 Y C 1.974 177.850 175.900 -0.040 0.000 1.146 114 Y CA 1.578 59.636 58.100 -0.071 0.000 1.164 114 Y CB -0.288 38.144 38.460 -0.047 0.000 0.982 114 Y HN 0.222 nan 8.280 nan 0.000 0.515 115 L N -0.372 120.864 121.223 0.022 0.000 2.042 115 L HA -0.277 4.117 4.340 0.091 0.000 0.210 115 L C 2.446 179.259 176.870 -0.096 0.000 1.076 115 L CA 1.841 56.653 54.840 -0.048 0.000 0.749 115 L CB -0.642 41.439 42.059 0.036 0.000 0.893 115 L HN 0.231 nan 8.230 nan 0.000 0.432 116 Q N 0.095 119.872 119.800 -0.038 0.000 2.123 116 Q HA -0.171 4.223 4.340 0.091 0.000 0.199 116 Q C 2.014 178.037 176.000 0.037 0.000 0.966 116 Q CA 1.320 57.139 55.803 0.028 0.000 0.845 116 Q CB -0.283 28.493 28.738 0.064 0.000 0.907 116 Q HN 0.333 nan 8.270 nan 0.000 0.439 117 L N 0.395 121.554 121.223 -0.106 0.000 1.989 117 L HA -0.231 4.163 4.340 0.091 0.000 0.211 117 L C 2.255 179.002 176.870 -0.204 0.000 1.071 117 L CA 2.059 56.806 54.840 -0.154 0.000 0.749 117 L CB -0.666 41.241 42.059 -0.253 0.000 0.890 117 L HN 0.318 nan 8.230 nan 0.000 0.431 118 Q N -0.926 118.634 119.800 -0.400 0.000 2.096 118 Q HA -0.280 4.114 4.340 0.091 0.000 0.208 118 Q C 2.172 178.067 176.000 -0.174 0.000 0.993 118 Q CA 2.322 57.921 55.803 -0.340 0.000 0.862 118 Q CB -0.371 28.131 28.738 -0.394 0.000 0.915 118 Q HN 0.712 nan 8.270 nan 0.000 0.416 119 A N -0.645 122.088 122.820 -0.144 0.000 2.019 119 A HA -0.193 4.182 4.320 0.091 0.000 0.219 119 A C 1.148 178.597 177.584 -0.224 0.000 1.164 119 A CA 1.726 53.663 52.037 -0.168 0.000 0.644 119 A CB -0.516 18.372 19.000 -0.187 0.000 0.805 119 A HN 0.484 nan 8.150 nan 0.000 0.449 120 H N -1.341 117.670 119.070 -0.099 0.000 2.551 120 H HA 0.172 4.784 4.556 0.092 0.000 0.271 120 H C -0.055 175.225 175.328 -0.079 0.000 0.984 120 H CA 0.378 56.379 56.048 -0.079 0.000 1.164 120 H CB 0.287 30.005 29.762 -0.074 0.000 1.437 120 H HN 0.234 nan 8.280 nan 0.000 0.550 121 T N 3.285 117.835 114.554 -0.007 0.000 2.799 121 T HA 0.140 4.545 4.350 0.091 0.000 0.296 121 T C -1.701 172.984 174.700 -0.024 0.000 0.947 121 T CA -1.071 61.011 62.100 -0.029 0.000 1.141 121 T CB 0.883 69.711 68.868 -0.066 0.000 0.891 121 T HN 0.235 nan 8.240 nan 0.000 0.533 132 N N 1.759 120.501 118.700 0.069 0.000 2.290 132 N HA -0.035 4.760 4.740 0.091 0.000 0.179 132 N C 0.861 176.446 175.510 0.126 0.000 1.016 132 N CA 1.002 54.103 53.050 0.086 0.000 0.871 132 N CB 0.203 38.714 38.487 0.040 0.000 0.987 132 N HN 0.458 nan 8.380 nan 0.000 0.431 133 D N -1.237 119.217 120.400 0.090 0.000 2.277 133 D HA 0.068 4.762 4.640 0.091 0.000 0.208 133 D C 1.676 178.029 176.300 0.089 0.000 0.962 133 D CA 0.919 54.969 54.000 0.084 0.000 0.865 133 D CB -0.112 40.722 40.800 0.056 0.000 0.939 133 D HN 0.368 nan 8.370 nan 0.000 0.510 134 G N -0.156 108.703 108.800 0.099 0.000 2.394 134 G HA2 -0.254 3.760 3.960 0.091 0.000 0.215 134 G HA3 -0.254 3.760 3.960 0.091 0.000 0.215 134 G C 1.349 176.319 174.900 0.117 0.000 1.165 134 G CA 0.086 45.241 45.100 0.091 0.000 0.784 134 G HN 0.272 nan 8.290 nan 0.000 0.535 135 F N 1.839 121.813 119.950 0.040 0.000 2.102 135 F HA -0.056 4.524 4.527 0.088 0.000 0.298 135 F C 2.913 178.769 175.800 0.095 0.000 1.105 135 F CA 1.698 59.730 58.000 0.054 0.000 1.239 135 F CB -0.451 38.565 39.000 0.027 0.000 0.991 135 F HN 0.192 nan 8.300 nan 0.000 0.474 136 S N 0.195 115.994 115.700 0.165 0.000 2.359 136 S HA -0.336 4.188 4.470 0.091 0.000 0.223 136 S C 2.109 176.742 174.600 0.054 0.000 1.039 136 S CA 1.954 60.225 58.200 0.119 0.000 1.042 136 S CB -0.774 62.509 63.200 0.138 0.000 0.915 136 S HN 0.739 nan 8.310 nan 0.000 0.439 137 E N 0.532 120.748 120.200 0.026 0.000 2.150 137 E HA 0.017 4.421 4.350 0.091 0.000 0.193 137 E C 2.056 178.624 176.600 -0.053 0.000 0.985 137 E CA 1.067 57.467 56.400 -0.001 0.000 0.814 137 E CB -0.536 29.169 29.700 0.007 0.000 0.752 137 E HN 0.555 nan 8.360 nan 0.000 0.466 138 A N 0.898 123.660 122.820 -0.097 0.000 1.897 138 A HA -0.044 4.331 4.320 0.091 0.000 0.215 138 A C 2.007 179.480 177.584 -0.184 0.000 1.181 138 A CA 0.977 52.934 52.037 -0.133 0.000 0.620 138 A CB -0.842 18.078 19.000 -0.133 0.000 0.821 138 A HN 0.461 nan 8.150 nan 0.000 0.443 139 F N 1.757 121.442 119.950 -0.442 0.000 2.095 139 F HA -0.245 4.301 4.527 0.032 0.000 0.298 139 F C 1.962 177.654 175.800 -0.180 0.000 1.104 139 F CA 2.163 59.936 58.000 -0.377 0.000 1.232 139 F CB -0.422 38.285 39.000 -0.488 0.000 0.987 139 F HN 0.301 nan 8.300 nan 0.000 0.475 140 N N 0.709 119.256 118.700 -0.256 0.000 2.069 140 N HA -0.128 4.667 4.740 0.091 0.000 0.191 140 N C 2.161 177.510 175.510 -0.269 0.000 1.031 140 N CA 1.809 54.686 53.050 -0.289 0.000 0.852 140 N CB -1.141 37.306 38.487 -0.067 0.000 1.018 140 N HN 0.444 nan 8.380 nan 0.000 0.423 141 G N 0.805 109.495 108.800 -0.183 0.000 2.446 141 G HA2 -0.238 3.776 3.960 0.091 0.000 0.217 141 G HA3 -0.238 3.776 3.960 0.091 0.000 0.217 141 G C 1.534 176.333 174.900 -0.168 0.000 1.168 141 G CA 1.055 46.072 45.100 -0.139 0.000 0.771 141 G HN 0.383 nan 8.290 nan 0.000 0.551 142 L N 1.518 122.615 121.223 -0.211 0.000 2.056 142 L HA 0.014 4.408 4.340 0.091 0.000 0.207 142 L C 2.943 179.676 176.870 -0.229 0.000 1.078 142 L CA 2.360 57.088 54.840 -0.187 0.000 0.749 142 L CB -0.561 41.404 42.059 -0.156 0.000 0.901 142 L HN 0.416 nan 8.230 nan 0.000 0.433 143 R N -0.726 119.535 120.500 -0.399 0.000 2.115 143 R HA -0.067 4.328 4.340 0.091 0.000 0.230 143 R C 2.012 178.184 176.300 -0.213 0.000 1.111 143 R CA 1.659 57.547 56.100 -0.354 0.000 0.976 143 R CB -1.268 28.671 30.300 -0.602 0.000 0.870 143 R HN 0.388 nan 8.270 nan 0.000 0.445 144 L N 0.408 121.513 121.223 -0.198 0.000 2.046 144 L HA -0.033 4.362 4.340 0.091 0.000 0.208 144 L C 2.738 179.556 176.870 -0.087 0.000 1.077 144 L CA 1.585 56.354 54.840 -0.119 0.000 0.747 144 L CB -0.360 41.638 42.059 -0.101 0.000 0.896 144 L HN 0.204 nan 8.230 nan 0.000 0.432 145 R N -0.097 120.348 120.500 -0.091 0.000 2.081 145 R HA -0.126 4.269 4.340 0.091 0.000 0.235 145 R C 2.303 178.571 176.300 -0.053 0.000 1.131 145 R CA 1.194 57.256 56.100 -0.063 0.000 0.960 145 R CB -0.404 29.860 30.300 -0.059 0.000 0.856 145 R HN 0.298 nan 8.270 nan 0.000 0.436 146 L N 0.691 121.876 121.223 -0.064 0.000 2.046 146 L HA -0.225 4.170 4.340 0.091 0.000 0.208 146 L C 2.894 179.742 176.870 -0.037 0.000 1.077 146 L CA 1.401 56.214 54.840 -0.046 0.000 0.747 146 L CB -0.535 41.495 42.059 -0.049 0.000 0.896 146 L HN 0.324 nan 8.230 nan 0.000 0.432 147 Q N 0.297 120.068 119.800 -0.047 0.000 2.050 147 Q HA -0.240 4.155 4.340 0.091 0.000 0.202 147 Q C 1.606 177.592 176.000 -0.022 0.000 0.980 147 Q CA 2.016 57.800 55.803 -0.031 0.000 0.840 147 Q CB -0.002 28.713 28.738 -0.039 0.000 0.898 147 Q HN 0.453 nan 8.270 nan 0.000 0.424 148 D N 0.787 121.170 120.400 -0.028 0.000 2.178 148 D HA -0.149 4.546 4.640 0.091 0.000 0.201 148 D C 1.945 178.237 176.300 -0.014 0.000 0.980 148 D CA 0.635 54.623 54.000 -0.020 0.000 0.842 148 D CB -0.218 40.568 40.800 -0.024 0.000 0.948 148 D HN 0.254 nan 8.370 nan 0.000 0.472 149 L N 0.943 122.156 121.223 -0.017 0.000 2.017 149 L HA -0.195 4.200 4.340 0.091 0.000 0.208 149 L C 2.297 179.164 176.870 -0.006 0.000 1.073 149 L CA 1.816 56.649 54.840 -0.012 0.000 0.745 149 L CB -0.737 41.313 42.059 -0.015 0.000 0.894 149 L HN -0.024 nan 8.230 nan 0.000 0.432 150 Q N -0.992 118.805 119.800 -0.006 0.000 2.050 150 Q HA -0.263 4.131 4.340 0.091 0.000 0.202 150 Q C 2.184 178.189 176.000 0.009 0.000 0.980 150 Q CA 2.081 57.884 55.803 0.000 0.000 0.840 150 Q CB -0.247 28.490 28.738 -0.001 0.000 0.898 150 Q HN 0.692 nan 8.270 nan 0.000 0.424 151 Q N 0.034 119.839 119.800 0.009 0.000 2.170 151 Q HA -0.162 4.232 4.340 0.091 0.000 0.203 151 Q C 2.175 178.186 176.000 0.018 0.000 0.976 151 Q CA 1.169 56.983 55.803 0.018 0.000 0.858 151 Q CB -0.118 28.627 28.738 0.012 0.000 0.907 151 Q HN 0.374 nan 8.270 nan 0.000 0.433 152 L N 0.748 121.976 121.223 0.008 0.000 1.976 152 L HA -0.133 4.262 4.340 0.091 0.000 0.209 152 L C 2.234 179.112 176.870 0.013 0.000 1.071 152 L CA 2.207 57.051 54.840 0.007 0.000 0.746 152 L CB -0.890 41.169 42.059 0.000 0.000 0.890 152 L HN 0.107 nan 8.230 nan 0.000 0.432 153 A N -0.613 122.214 122.820 0.011 0.000 1.908 153 A HA -0.234 4.140 4.320 0.091 0.000 0.218 153 A C 2.257 179.857 177.584 0.027 0.000 1.181 153 A CA 2.099 54.144 52.037 0.013 0.000 0.627 153 A CB -1.149 17.855 19.000 0.006 0.000 0.818 153 A HN 0.493 nan 8.150 nan 0.000 0.445 154 L N -0.468 120.778 121.223 0.038 0.000 2.131 154 L HA -0.084 4.310 4.340 0.091 0.000 0.210 154 L C 2.708 179.638 176.870 0.101 0.000 1.092 154 L CA 1.886 56.771 54.840 0.075 0.000 0.759 154 L CB -0.832 41.278 42.059 0.086 0.000 0.903 154 L HN 0.389 nan 8.230 nan 0.000 0.435 155 A N -0.802 122.053 122.820 0.059 0.000 1.855 155 A HA -0.050 4.325 4.320 0.091 0.000 0.215 155 A C 2.351 179.955 177.584 0.033 0.000 1.191 155 A CA 1.358 53.418 52.037 0.038 0.000 0.613 155 A CB -1.518 17.492 19.000 0.016 0.000 0.829 155 A HN 0.458 nan 8.150 nan 0.000 0.442 156 G N -0.252 108.564 108.800 0.028 0.000 2.499 156 G HA2 -0.188 3.827 3.960 0.091 0.000 0.221 156 G HA3 -0.188 3.827 3.960 0.091 0.000 0.221 156 G C 1.410 176.328 174.900 0.031 0.000 1.109 156 G CA 1.210 46.322 45.100 0.021 0.000 0.749 156 G HN 0.512 nan 8.290 nan 0.000 0.568 157 I N 0.955 121.556 120.570 0.053 0.000 2.385 157 I HA -0.096 4.129 4.170 0.091 0.000 0.244 157 I C 3.085 179.258 176.117 0.092 0.000 1.089 157 I CA 1.198 62.539 61.300 0.069 0.000 1.410 157 I CB -0.350 37.699 38.000 0.080 0.000 1.117 157 I HN 0.311 nan 8.210 nan 0.000 0.429 158 S N 0.443 116.215 115.700 0.122 0.000 2.419 158 S HA -0.204 4.321 4.470 0.091 0.000 0.235 158 S C 1.878 176.480 174.600 0.004 0.000 1.019 158 S CA 1.131 59.362 58.200 0.052 0.000 0.982 158 S CB -0.358 62.789 63.200 -0.089 0.000 0.789 158 S HN 0.357 nan 8.310 nan 0.000 0.490 159 E N 1.423 121.630 120.200 0.011 0.000 2.051 159 E HA -0.053 4.352 4.350 0.091 0.000 0.192 159 E C 2.380 178.984 176.600 0.008 0.000 0.991 159 E CA 1.265 57.666 56.400 0.002 0.000 0.799 159 E CB -0.507 29.195 29.700 0.004 0.000 0.748 159 E HN 0.695 nan 8.360 nan 0.000 0.449 160 A N 1.337 124.169 122.820 0.019 0.000 1.897 160 A HA -0.150 4.225 4.320 0.091 0.000 0.215 160 A C 2.011 179.608 177.584 0.021 0.000 1.181 160 A CA 1.079 53.127 52.037 0.018 0.000 0.620 160 A CB -0.323 18.690 19.000 0.021 0.000 0.821 160 A HN 0.113 nan 8.150 nan 0.000 0.443 161 E N -0.408 119.813 120.200 0.035 0.000 2.070 161 E HA -0.172 4.232 4.350 0.091 0.000 0.197 161 E C 2.145 178.758 176.600 0.020 0.000 1.004 161 E CA 1.842 58.266 56.400 0.039 0.000 0.805 161 E CB -0.713 29.030 29.700 0.072 0.000 0.744 161 E HN 0.546 nan 8.360 nan 0.000 0.451 162 T N 0.615 115.174 114.554 0.008 0.000 2.708 162 T HA -0.148 4.256 4.350 0.091 0.000 0.266 162 T C 1.992 176.692 174.700 0.000 0.000 1.037 162 T CA 1.586 63.685 62.100 -0.003 0.000 1.146 162 T CB -0.286 68.573 68.868 -0.015 0.000 0.865 162 T HN 0.126 nan 8.240 nan 0.000 0.435 163 S N 0.739 116.440 115.700 0.002 0.000 2.392 163 S HA -0.021 4.503 4.470 0.091 0.000 0.232 163 S C 1.139 175.741 174.600 0.003 0.000 1.041 163 S CA 0.995 59.196 58.200 0.002 0.000 1.026 163 S CB -0.500 62.701 63.200 0.003 0.000 0.845 163 S HN 0.601 nan 8.310 nan 0.000 0.465 164 A N 0.000 122.824 122.820 0.006 0.000 2.254 164 A HA 0.000 4.375 4.320 0.091 0.000 0.244 164 A CA 0.000 52.041 52.037 0.007 0.000 0.836 164 A CB 0.000 19.006 19.000 0.010 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486