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 2aro_1_B DATA FIRST_RESID 33 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SS 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.284 176.300 -0.026 0.000 0.893 33 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 33 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 34 K N 1.376 121.765 120.400 -0.019 0.000 2.090 34 K HA 0.183 4.502 4.320 -0.001 0.000 0.250 34 K C 0.203 176.776 176.600 -0.044 0.000 1.004 34 K CA -0.520 55.753 56.287 -0.024 0.000 0.919 34 K CB 1.044 33.545 32.500 0.002 0.000 1.045 34 K HN -0.047 nan 8.250 nan 0.000 0.471 35 E N 0.465 120.620 120.200 -0.075 0.000 2.414 35 E HA -0.043 4.306 4.350 -0.001 0.000 0.263 35 E C -0.714 175.804 176.600 -0.137 0.000 1.000 35 E CA 0.492 56.790 56.400 -0.169 0.000 0.914 35 E CB 0.547 30.073 29.700 -0.291 0.000 0.948 35 E HN 0.351 nan 8.360 nan 0.000 0.444 36 S N 3.768 119.353 115.700 -0.192 0.000 2.480 36 S HA 0.280 4.750 4.470 -0.001 0.000 0.286 36 S C -0.637 173.848 174.600 -0.191 0.000 1.180 36 S CA -0.459 57.688 58.200 -0.088 0.000 1.075 36 S CB 0.224 63.399 63.200 -0.043 0.000 0.996 36 S HN 0.583 nan 8.310 nan 0.000 0.487 37 Y N 2.575 122.945 120.300 0.117 0.000 2.660 37 Y HA 0.225 4.775 4.550 -0.001 0.000 0.254 37 Y C 2.088 178.082 175.900 0.157 0.000 1.176 37 Y CA -0.329 57.915 58.100 0.241 0.000 1.195 37 Y CB 0.126 38.722 38.460 0.226 0.000 1.190 37 Y HN 0.597 nan 8.280 nan 0.000 0.535 38 S N 0.596 116.392 115.700 0.160 0.000 2.372 38 S HA -0.209 4.260 4.470 -0.001 0.000 0.227 38 S C 1.982 176.654 174.600 0.119 0.000 1.044 38 S CA 1.577 59.847 58.200 0.116 0.000 1.050 38 S CB -0.208 63.057 63.200 0.109 0.000 0.901 38 S HN 0.367 nan 8.310 nan 0.000 0.447 39 I N 0.761 121.282 120.570 -0.082 0.000 2.151 39 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 39 I C 2.170 178.192 176.117 -0.158 0.000 1.080 39 I CA 1.657 62.825 61.300 -0.222 0.000 1.339 39 I CB -1.769 35.849 38.000 -0.635 0.000 1.039 39 I HN 0.326 nan 8.210 nan 0.000 0.409 40 Y N 0.725 121.134 120.300 0.181 0.000 2.220 40 Y HA -0.081 4.468 4.550 -0.001 0.000 0.291 40 Y C 2.708 178.698 175.900 0.150 0.000 1.129 40 Y CA 1.085 59.284 58.100 0.165 0.000 1.161 40 Y CB -1.536 37.038 38.460 0.190 0.000 0.997 40 Y HN 0.081 nan 8.280 nan 0.000 0.522 41 V N -0.990 119.082 119.914 0.265 0.000 2.332 41 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 41 V C 1.864 177.999 176.094 0.070 0.000 1.055 41 V CA 1.713 64.095 62.300 0.135 0.000 1.038 41 V CB -1.035 30.835 31.823 0.080 0.000 0.651 41 V HN 0.414 nan 8.190 nan 0.000 0.450 42 Y N 1.233 121.572 120.300 0.065 0.000 2.081 42 Y HA -0.252 4.297 4.550 -0.001 0.000 0.280 42 Y C 2.797 178.727 175.900 0.050 0.000 1.163 42 Y CA 2.846 60.971 58.100 0.041 0.000 1.135 42 Y CB -0.272 38.192 38.460 0.006 0.000 0.970 42 Y HN 0.237 nan 8.280 nan 0.000 0.498 43 K N -0.607 119.937 120.400 0.240 0.000 2.063 43 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 43 K C 1.900 178.583 176.600 0.139 0.000 1.048 43 K CA 1.754 58.142 56.287 0.169 0.000 0.928 43 K CB -0.499 32.101 32.500 0.168 0.000 0.713 43 K HN 0.140 nan 8.250 nan 0.000 0.442 44 V N 1.572 121.568 119.914 0.138 0.000 2.358 44 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 44 V C 2.166 178.305 176.094 0.074 0.000 1.047 44 V CA 1.354 63.712 62.300 0.097 0.000 1.035 44 V CB -0.414 31.466 31.823 0.095 0.000 0.658 44 V HN 0.264 nan 8.190 nan 0.000 0.452 45 L N 0.408 121.680 121.223 0.080 0.000 2.042 45 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 45 L C 2.378 179.307 176.870 0.098 0.000 1.076 45 L CA 1.979 56.865 54.840 0.077 0.000 0.749 45 L CB -0.692 41.394 42.059 0.044 0.000 0.893 45 L HN 0.229 nan 8.230 nan 0.000 0.432 46 K N -0.930 119.538 120.400 0.114 0.000 2.097 46 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 46 K C 2.071 178.709 176.600 0.064 0.000 1.050 46 K CA 1.583 57.930 56.287 0.100 0.000 0.938 46 K CB -0.218 32.346 32.500 0.107 0.000 0.718 46 K HN 0.534 nan 8.250 nan 0.000 0.442 47 Q N 0.250 120.082 119.800 0.052 0.000 2.170 47 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 47 Q C 2.117 178.107 176.000 -0.016 0.000 0.976 47 Q CA 1.148 56.966 55.803 0.025 0.000 0.858 47 Q CB 0.097 28.853 28.738 0.030 0.000 0.907 47 Q HN 0.122 nan 8.270 nan 0.000 0.433 48 V N -1.129 118.759 119.914 -0.044 0.000 2.795 48 V HA -0.027 4.092 4.120 -0.001 0.000 0.243 48 V C -0.273 175.605 176.094 -0.360 0.000 1.069 48 V CA 0.879 63.070 62.300 -0.182 0.000 1.089 48 V CB 0.258 31.980 31.823 -0.169 0.000 0.756 48 V HN 0.290 nan 8.190 nan 0.000 0.471 49 H N -0.428 118.657 119.070 0.025 0.000 2.538 49 H HA 0.313 4.868 4.556 -0.001 0.000 0.239 49 H C -2.184 173.162 175.328 0.030 0.000 1.401 49 H CA -1.325 54.736 56.048 0.021 0.000 1.499 49 H CB 1.479 31.248 29.762 0.013 0.000 1.624 49 H HN 0.169 nan 8.280 nan 0.000 0.524 50 P HA -0.235 nan 4.420 nan 0.000 0.216 50 P C 1.203 178.556 177.300 0.088 0.000 1.150 50 P CA 1.439 64.592 63.100 0.088 0.000 0.843 50 P CB 0.347 32.084 31.700 0.062 0.000 0.787 51 D N -0.435 120.020 120.400 0.091 0.000 2.160 51 D HA -0.166 4.473 4.640 -0.001 0.000 0.189 51 D C 1.028 177.362 176.300 0.056 0.000 1.003 51 D CA 1.848 55.887 54.000 0.065 0.000 0.846 51 D CB -1.924 38.907 40.800 0.052 0.000 0.949 51 D HN 0.247 nan 8.370 nan 0.000 0.446 52 T N -1.191 113.402 114.554 0.066 0.000 2.875 52 T HA 0.557 4.907 4.350 -0.001 0.000 0.284 52 T C 0.537 175.272 174.700 0.058 0.000 0.995 52 T CA -0.395 61.723 62.100 0.030 0.000 1.060 52 T CB 1.689 70.531 68.868 -0.044 0.000 0.967 52 T HN 0.226 nan 8.240 nan 0.000 0.476 53 G N 1.922 110.750 108.800 0.048 0.000 2.525 53 G HA2 0.654 4.614 3.960 -0.001 0.000 0.287 53 G HA3 0.654 4.614 3.960 -0.001 0.000 0.287 53 G C -0.982 173.929 174.900 0.019 0.000 1.350 53 G CA -0.880 44.265 45.100 0.074 0.000 1.039 53 G HN 1.014 nan 8.290 nan 0.000 0.513 54 I N -0.399 120.175 120.570 0.006 0.000 2.649 54 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 54 I C 0.261 176.361 176.117 -0.029 0.000 1.222 54 I CA -0.663 60.600 61.300 -0.062 0.000 1.046 54 I CB 1.941 39.826 38.000 -0.192 0.000 1.272 54 I HN 0.700 nan 8.210 nan 0.000 0.425 55 S N 3.776 119.462 115.700 -0.022 0.000 2.600 55 S HA 0.165 4.634 4.470 -0.001 0.000 0.265 55 S C 1.230 175.827 174.600 -0.006 0.000 1.325 55 S CA 0.093 58.292 58.200 -0.002 0.000 1.002 55 S CB 1.436 64.634 63.200 -0.003 0.000 0.921 55 S HN 0.806 nan 8.310 nan 0.000 0.554 56 S N 0.777 116.486 115.700 0.015 0.000 2.428 56 S HA -0.054 4.416 4.470 -0.001 0.000 0.230 56 S C 1.560 176.165 174.600 0.009 0.000 1.014 56 S CA 0.622 58.834 58.200 0.020 0.000 0.957 56 S CB -0.497 62.723 63.200 0.033 0.000 0.784 56 S HN 0.663 nan 8.310 nan 0.000 0.499 57 K N 2.303 122.705 120.400 0.004 0.000 2.026 57 K HA 0.247 4.566 4.320 -0.001 0.000 0.208 57 K C 2.384 178.982 176.600 -0.004 0.000 1.048 57 K CA 1.404 57.692 56.287 0.002 0.000 0.929 57 K CB -1.056 31.444 32.500 -0.000 0.000 0.713 57 K HN 0.449 nan 8.250 nan 0.000 0.439 58 A N 0.152 122.962 122.820 -0.016 0.000 1.933 58 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 58 A C 2.139 179.703 177.584 -0.033 0.000 1.175 58 A CA 1.865 53.884 52.037 -0.029 0.000 0.628 58 A CB -0.496 18.478 19.000 -0.043 0.000 0.814 58 A HN 0.337 nan 8.150 nan 0.000 0.444 59 M N 0.494 120.070 119.600 -0.041 0.000 2.117 59 M HA -0.017 4.463 4.480 -0.001 0.000 0.262 59 M C 1.957 178.265 176.300 0.014 0.000 1.065 59 M CA 1.774 57.050 55.300 -0.040 0.000 1.114 59 M CB -1.094 31.471 32.600 -0.059 0.000 1.361 59 M HN 0.301 nan 8.290 nan 0.000 0.408 60 G N -0.027 108.785 108.800 0.020 0.000 2.440 60 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 60 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 60 G C 1.556 176.485 174.900 0.049 0.000 1.154 60 G CA 1.309 46.431 45.100 0.037 0.000 0.767 60 G HN 0.542 nan 8.290 nan 0.000 0.552 61 I N 0.568 121.159 120.570 0.035 0.000 2.179 61 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 61 I C 2.860 179.030 176.117 0.088 0.000 1.088 61 I CA 0.942 62.269 61.300 0.045 0.000 1.357 61 I CB -0.120 37.886 38.000 0.010 0.000 1.051 61 I HN 0.092 nan 8.210 nan 0.000 0.409 62 M N -0.041 119.603 119.600 0.073 0.000 2.159 62 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 62 M C 2.018 178.431 176.300 0.188 0.000 1.063 62 M CA 1.588 56.968 55.300 0.134 0.000 1.110 62 M CB -1.549 31.094 32.600 0.071 0.000 1.374 62 M HN 0.277 nan 8.290 nan 0.000 0.411 63 N N 0.439 119.228 118.700 0.148 0.000 2.120 63 N HA -0.083 4.656 4.740 -0.001 0.000 0.188 63 N C 1.847 177.443 175.510 0.143 0.000 1.024 63 N CA 1.399 54.556 53.050 0.179 0.000 0.852 63 N CB -0.333 38.252 38.487 0.163 0.000 1.003 63 N HN 0.267 nan 8.380 nan 0.000 0.424 64 S N 0.737 116.511 115.700 0.123 0.000 2.370 64 S HA -0.116 4.354 4.470 -0.001 0.000 0.226 64 S C 1.695 176.360 174.600 0.108 0.000 1.033 64 S CA 0.720 58.980 58.200 0.100 0.000 1.011 64 S CB -0.404 62.852 63.200 0.093 0.000 0.852 64 S HN 0.390 nan 8.310 nan 0.000 0.457 65 F N 2.770 122.721 119.950 0.001 0.000 2.075 65 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 65 F C 2.117 177.895 175.800 -0.036 0.000 1.113 65 F CA 1.153 59.145 58.000 -0.014 0.000 1.218 65 F CB -0.775 38.213 39.000 -0.020 0.000 0.984 65 F HN -0.027 nan 8.300 nan 0.000 0.472 66 V N 1.008 120.757 119.914 -0.276 0.000 2.287 66 V HA -0.370 3.750 4.120 -0.001 0.000 0.248 66 V C 2.032 177.921 176.094 -0.341 0.000 1.053 66 V CA 2.519 64.526 62.300 -0.488 0.000 1.027 66 V CB -1.181 30.273 31.823 -0.615 0.000 0.646 66 V HN 0.393 nan 8.190 nan 0.000 0.447 67 N N 0.040 118.653 118.700 -0.144 0.000 2.166 67 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 67 N C 1.698 177.187 175.510 -0.035 0.000 1.019 67 N CA 1.382 54.404 53.050 -0.047 0.000 0.856 67 N CB -0.230 38.266 38.487 0.015 0.000 0.993 67 N HN 0.558 nan 8.380 nan 0.000 0.426 68 D N 0.726 121.081 120.400 -0.074 0.000 2.084 68 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 68 D C 1.725 177.972 176.300 -0.089 0.000 0.990 68 D CA 0.970 54.938 54.000 -0.054 0.000 0.826 68 D CB -0.025 40.757 40.800 -0.030 0.000 0.971 68 D HN 0.061 nan 8.370 nan 0.000 0.453 69 I N 0.325 120.750 120.570 -0.243 0.000 2.252 69 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 69 I C 2.307 178.363 176.117 -0.101 0.000 1.102 69 I CA 0.614 61.766 61.300 -0.247 0.000 1.385 69 I CB -1.435 36.263 38.000 -0.503 0.000 1.064 69 I HN 0.059 nan 8.210 nan 0.000 0.414 70 F N 2.369 122.178 119.950 -0.235 0.000 2.065 70 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 70 F C 2.495 178.242 175.800 -0.089 0.000 1.112 70 F CA 2.025 59.937 58.000 -0.146 0.000 1.212 70 F CB -0.387 38.542 39.000 -0.118 0.000 0.975 70 F HN 0.143 nan 8.300 nan 0.000 0.476 71 E N -0.242 120.164 120.200 0.344 0.000 2.077 71 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 71 E C 2.314 178.954 176.600 0.068 0.000 0.989 71 E CA 1.391 57.920 56.400 0.215 0.000 0.800 71 E CB -0.193 29.580 29.700 0.122 0.000 0.746 71 E HN 0.436 nan 8.360 nan 0.000 0.452 72 R N 0.416 120.927 120.500 0.018 0.000 2.080 72 R HA -0.134 4.206 4.340 -0.001 0.000 0.236 72 R C 2.446 178.722 176.300 -0.040 0.000 1.137 72 R CA 1.385 57.477 56.100 -0.014 0.000 0.943 72 R CB -0.454 29.830 30.300 -0.027 0.000 0.846 72 R HN 0.210 nan 8.270 nan 0.000 0.431 73 I N 0.572 121.095 120.570 -0.080 0.000 2.226 73 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 73 I C 2.634 178.671 176.117 -0.133 0.000 1.100 73 I CA 1.270 62.499 61.300 -0.118 0.000 1.374 73 I CB -0.385 37.511 38.000 -0.174 0.000 1.057 73 I HN 0.206 nan 8.210 nan 0.000 0.413 74 A N 0.825 123.544 122.820 -0.169 0.000 1.929 74 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 74 A C 2.430 179.986 177.584 -0.046 0.000 1.176 74 A CA 1.622 53.574 52.037 -0.142 0.000 0.628 74 A CB -1.331 17.573 19.000 -0.159 0.000 0.816 74 A HN 0.445 nan 8.150 nan 0.000 0.444 75 G N -0.277 108.514 108.800 -0.015 0.000 2.421 75 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 75 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 75 G C 1.480 176.374 174.900 -0.011 0.000 1.171 75 G CA 1.399 46.498 45.100 -0.003 0.000 0.775 75 G HN 0.539 nan 8.290 nan 0.000 0.543 76 E N 1.022 121.210 120.200 -0.019 0.000 2.077 76 E HA 0.038 4.388 4.350 -0.001 0.000 0.193 76 E C 2.710 179.308 176.600 -0.003 0.000 0.989 76 E CA 1.436 57.829 56.400 -0.012 0.000 0.800 76 E CB -0.644 29.045 29.700 -0.018 0.000 0.746 76 E HN 0.276 nan 8.360 nan 0.000 0.452 77 A N -0.026 122.781 122.820 -0.022 0.000 1.940 77 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 77 A C 2.434 180.022 177.584 0.008 0.000 1.176 77 A CA 2.074 54.100 52.037 -0.017 0.000 0.631 77 A CB -1.052 17.915 19.000 -0.055 0.000 0.814 77 A HN 0.340 nan 8.150 nan 0.000 0.446 78 S N -0.599 115.105 115.700 0.006 0.000 2.356 78 S HA -0.193 4.277 4.470 -0.001 0.000 0.223 78 S C 2.204 176.842 174.600 0.065 0.000 1.032 78 S CA 1.398 59.615 58.200 0.028 0.000 1.005 78 S CB -0.362 62.845 63.200 0.012 0.000 0.867 78 S HN 0.624 nan 8.310 nan 0.000 0.449 79 R N 0.297 120.827 120.500 0.051 0.000 2.083 79 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 79 R C 2.408 178.799 176.300 0.152 0.000 1.137 79 R CA 1.710 57.861 56.100 0.085 0.000 0.951 79 R CB -0.743 29.576 30.300 0.031 0.000 0.851 79 R HN 0.418 nan 8.270 nan 0.000 0.434 80 L N 0.244 121.537 121.223 0.118 0.000 2.012 80 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 80 L C 2.751 179.698 176.870 0.130 0.000 1.073 80 L CA 1.507 56.434 54.840 0.145 0.000 0.748 80 L CB -0.611 41.498 42.059 0.084 0.000 0.891 80 L HN 0.261 nan 8.230 nan 0.000 0.431 81 A N -0.690 122.187 122.820 0.095 0.000 1.883 81 A HA -0.329 3.991 4.320 -0.001 0.000 0.217 81 A C 2.121 179.767 177.584 0.103 0.000 1.186 81 A CA 2.205 54.286 52.037 0.073 0.000 0.624 81 A CB -0.931 18.104 19.000 0.059 0.000 0.822 81 A HN 0.570 nan 8.150 nan 0.000 0.444 82 H N -2.455 116.653 119.070 0.062 0.000 2.293 82 H HA -0.195 4.360 4.556 -0.001 0.000 0.300 82 H C 1.929 177.333 175.328 0.127 0.000 1.082 82 H CA 2.171 58.261 56.048 0.071 0.000 1.308 82 H CB -0.459 29.337 29.762 0.057 0.000 1.375 82 H HN 0.466 nan 8.280 nan 0.000 0.495 83 Y N 1.561 121.859 120.300 -0.003 0.000 2.132 83 Y HA -0.278 4.271 4.550 -0.001 0.000 0.280 83 Y C 1.344 177.192 175.900 -0.086 0.000 1.193 83 Y CA 2.309 60.381 58.100 -0.048 0.000 1.157 83 Y CB -0.831 37.637 38.460 0.013 0.000 0.966 83 Y HN 0.373 nan 8.280 nan 0.000 0.511 84 N N -0.109 118.537 118.700 -0.091 0.000 2.322 84 N HA 0.043 4.782 4.740 -0.001 0.000 0.194 84 N C -0.177 175.257 175.510 -0.126 0.000 1.126 84 N CA 0.256 53.193 53.050 -0.188 0.000 0.845 84 N CB 0.015 38.417 38.487 -0.141 0.000 0.976 84 N HN 0.111 nan 8.380 nan 0.000 0.475 85 K N 0.411 120.738 120.400 -0.121 0.000 3.077 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.264 85 K C -0.925 175.642 176.600 -0.055 0.000 1.008 85 K CA 0.558 56.783 56.287 -0.104 0.000 0.740 85 K CB -0.814 31.625 32.500 -0.102 0.000 1.273 85 K HN 0.171 nan 8.250 nan 0.000 0.477 86 R N -0.365 120.117 120.500 -0.031 0.000 2.407 86 R HA 0.243 4.582 4.340 -0.001 0.000 0.303 86 R C 0.778 177.084 176.300 0.009 0.000 0.981 86 R CA -0.639 55.453 56.100 -0.013 0.000 0.905 86 R CB 1.515 31.808 30.300 -0.012 0.000 1.099 86 R HN -0.058 nan 8.270 nan 0.000 0.459 87 S N 0.498 116.203 115.700 0.009 0.000 2.561 87 S HA 0.018 4.488 4.470 -0.001 0.000 0.225 87 S C 0.100 174.712 174.600 0.019 0.000 0.977 87 S CA 0.723 58.934 58.200 0.019 0.000 0.926 87 S CB 0.286 63.494 63.200 0.013 0.000 0.769 87 S HN 0.514 nan 8.310 nan 0.000 0.533 88 T N 1.666 116.227 114.554 0.012 0.000 2.879 88 T HA 0.484 4.833 4.350 -0.001 0.000 0.290 88 T C -0.457 174.244 174.700 0.003 0.000 0.993 88 T CA -0.391 61.712 62.100 0.007 0.000 0.975 88 T CB 1.453 70.322 68.868 0.002 0.000 0.981 88 T HN 0.030 nan 8.240 nan 0.000 0.439 89 I N 4.189 124.758 120.570 -0.001 0.000 2.337 89 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 89 I C 1.254 177.358 176.117 -0.023 0.000 1.046 89 I CA -0.277 61.015 61.300 -0.013 0.000 1.324 89 I CB 0.809 38.796 38.000 -0.022 0.000 1.409 89 I HN 0.712 nan 8.210 nan 0.000 0.494 90 T N 0.837 115.376 114.554 -0.024 0.000 2.889 90 T HA 0.216 4.566 4.350 -0.001 0.000 0.278 90 T C 1.221 175.897 174.700 -0.039 0.000 0.995 90 T CA -0.154 61.930 62.100 -0.027 0.000 0.966 90 T CB 1.500 70.357 68.868 -0.018 0.000 1.237 90 T HN 0.545 nan 8.240 nan 0.000 0.591 91 S N -0.584 115.092 115.700 -0.040 0.000 2.474 91 S HA -0.104 4.365 4.470 -0.001 0.000 0.235 91 S C 1.971 176.549 174.600 -0.037 0.000 0.997 91 S CA 0.495 58.667 58.200 -0.047 0.000 0.949 91 S CB -0.657 62.517 63.200 -0.044 0.000 0.766 91 S HN 0.740 nan 8.310 nan 0.000 0.517 92 R N 1.228 121.712 120.500 -0.026 0.000 2.066 92 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 92 R C 1.974 178.261 176.300 -0.020 0.000 1.131 92 R CA 1.715 57.803 56.100 -0.020 0.000 0.955 92 R CB -0.262 30.029 30.300 -0.016 0.000 0.851 92 R HN 0.381 nan 8.270 nan 0.000 0.432 93 E N 0.535 120.722 120.200 -0.022 0.000 2.077 93 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 93 E C 1.866 178.446 176.600 -0.034 0.000 0.989 93 E CA 1.120 57.509 56.400 -0.019 0.000 0.800 93 E CB -0.121 29.570 29.700 -0.015 0.000 0.746 93 E HN 0.301 nan 8.360 nan 0.000 0.452 94 I N 0.704 121.242 120.570 -0.053 0.000 2.142 94 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 94 I C 2.487 178.570 176.117 -0.057 0.000 1.078 94 I CA 1.407 62.662 61.300 -0.075 0.000 1.343 94 I CB -1.307 36.634 38.000 -0.098 0.000 1.046 94 I HN 0.247 nan 8.210 nan 0.000 0.405 95 Q N 0.662 120.436 119.800 -0.043 0.000 2.045 95 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 95 Q C 2.166 178.154 176.000 -0.020 0.000 0.991 95 Q CA 3.109 58.894 55.803 -0.029 0.000 0.851 95 Q CB -0.056 28.668 28.738 -0.022 0.000 0.911 95 Q HN 0.457 nan 8.270 nan 0.000 0.418 96 T N 0.491 115.036 114.554 -0.014 0.000 2.746 96 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 96 T C 1.763 176.459 174.700 -0.006 0.000 1.039 96 T CA 1.278 63.376 62.100 -0.004 0.000 1.142 96 T CB -0.485 68.386 68.868 0.006 0.000 0.866 96 T HN 0.507 nan 8.240 nan 0.000 0.444 97 A N 0.973 123.783 122.820 -0.017 0.000 1.908 97 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 97 A C 2.597 180.165 177.584 -0.027 0.000 1.181 97 A CA 1.441 53.464 52.037 -0.024 0.000 0.627 97 A CB -1.074 17.901 19.000 -0.042 0.000 0.818 97 A HN 0.353 nan 8.150 nan 0.000 0.445 98 V N 0.145 120.039 119.914 -0.033 0.000 2.287 98 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 98 V C 2.666 178.754 176.094 -0.010 0.000 1.053 98 V CA 2.351 64.635 62.300 -0.027 0.000 1.027 98 V CB -0.847 30.959 31.823 -0.029 0.000 0.646 98 V HN 0.547 nan 8.190 nan 0.000 0.447 99 R N -0.335 120.162 120.500 -0.005 0.000 2.083 99 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 99 R C 2.309 178.611 176.300 0.004 0.000 1.137 99 R CA 1.615 57.717 56.100 0.003 0.000 0.951 99 R CB -0.585 29.718 30.300 0.005 0.000 0.851 99 R HN 0.417 nan 8.270 nan 0.000 0.434 100 L N 0.493 121.716 121.223 0.001 0.000 2.042 100 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 100 L C 2.300 179.170 176.870 -0.001 0.000 1.076 100 L CA 1.322 56.163 54.840 0.002 0.000 0.749 100 L CB -0.324 41.736 42.059 0.001 0.000 0.893 100 L HN 0.202 nan 8.230 nan 0.000 0.432 101 L N -1.389 119.831 121.223 -0.005 0.000 2.298 101 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 101 L C 0.332 177.203 176.870 0.003 0.000 1.084 101 L CA -0.092 54.745 54.840 -0.005 0.000 0.816 101 L CB 0.108 42.157 42.059 -0.015 0.000 0.967 101 L HN 0.078 nan 8.230 nan 0.000 0.460 102 L N 1.140 122.366 121.223 0.005 0.000 2.312 102 L HA 0.334 4.674 4.340 -0.001 0.000 0.281 102 L C -2.028 174.850 176.870 0.013 0.000 1.070 102 L CA -1.719 53.129 54.840 0.013 0.000 0.805 102 L CB 0.252 42.321 42.059 0.016 0.000 1.174 102 L HN -0.175 nan 8.230 nan 0.000 0.434 103 P HA 0.226 nan 4.420 nan 0.000 0.276 103 P C 0.558 177.863 177.300 0.008 0.000 1.230 103 P CA 0.189 63.294 63.100 0.009 0.000 0.776 103 P CB 1.120 32.824 31.700 0.006 0.000 0.888 104 G N 4.292 113.098 108.800 0.011 0.000 2.690 104 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.334 104 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.334 104 G C 1.027 175.941 174.900 0.023 0.000 1.250 104 G CA 0.545 45.652 45.100 0.013 0.000 0.994 104 G HN 0.509 nan 8.290 nan 0.000 0.549 105 E N 0.099 120.303 120.200 0.007 0.000 2.208 105 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 105 E C 2.720 179.314 176.600 -0.010 0.000 0.988 105 E CA 0.906 57.314 56.400 0.014 0.000 0.828 105 E CB -0.286 29.371 29.700 -0.073 0.000 0.763 105 E HN 0.333 nan 8.360 nan 0.000 0.478 106 L N 0.998 122.198 121.223 -0.038 0.000 2.017 106 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 106 L C 2.208 179.106 176.870 0.046 0.000 1.073 106 L CA 1.825 56.653 54.840 -0.020 0.000 0.745 106 L CB -0.981 41.072 42.059 -0.010 0.000 0.894 106 L HN 0.061 nan 8.230 nan 0.000 0.432 107 A N -0.856 121.990 122.820 0.043 0.000 1.877 107 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 107 A C 2.295 179.919 177.584 0.066 0.000 1.186 107 A CA 1.864 53.928 52.037 0.045 0.000 0.620 107 A CB -0.459 18.558 19.000 0.029 0.000 0.822 107 A HN 0.435 nan 8.150 nan 0.000 0.443 108 K N -0.969 119.488 120.400 0.095 0.000 2.032 108 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 108 K C 1.991 178.657 176.600 0.109 0.000 1.048 108 K CA 1.688 58.036 56.287 0.101 0.000 0.927 108 K CB -0.477 32.101 32.500 0.131 0.000 0.712 108 K HN 0.701 nan 8.250 nan 0.000 0.441 109 H N -0.184 118.887 119.070 0.002 0.000 2.389 109 H HA -0.020 4.536 4.556 -0.001 0.000 0.299 109 H C 2.179 177.508 175.328 0.001 0.000 1.081 109 H CA 0.973 57.022 56.048 0.002 0.000 1.345 109 H CB 0.137 29.902 29.762 0.005 0.000 1.393 109 H HN 0.273 nan 8.280 nan 0.000 0.520 110 A N 0.768 123.663 122.820 0.125 0.000 1.930 110 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 110 A C 2.696 180.295 177.584 0.024 0.000 1.175 110 A CA 0.945 53.017 52.037 0.058 0.000 0.627 110 A CB -0.742 18.282 19.000 0.040 0.000 0.815 110 A HN 0.167 nan 8.150 nan 0.000 0.443 111 V N -0.058 119.870 119.914 0.022 0.000 2.332 111 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 111 V C 2.906 178.996 176.094 -0.007 0.000 1.055 111 V CA 2.425 64.727 62.300 0.003 0.000 1.038 111 V CB -0.650 31.175 31.823 0.004 0.000 0.651 111 V HN 0.720 nan 8.190 nan 0.000 0.450 112 S N -0.605 115.087 115.700 -0.013 0.000 2.368 112 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 112 S C 2.005 176.592 174.600 -0.021 0.000 1.030 112 S CA 2.029 60.209 58.200 -0.033 0.000 0.999 112 S CB -0.209 62.943 63.200 -0.080 0.000 0.844 112 S HN 0.644 nan 8.310 nan 0.000 0.459 113 E N 0.389 120.584 120.200 -0.008 0.000 2.106 113 E HA 0.054 4.403 4.350 -0.001 0.000 0.192 113 E C 2.056 178.653 176.600 -0.005 0.000 0.984 113 E CA 1.246 57.646 56.400 0.000 0.000 0.806 113 E CB -0.940 28.770 29.700 0.017 0.000 0.750 113 E HN 0.582 nan 8.360 nan 0.000 0.458 114 G N -0.705 108.089 108.800 -0.011 0.000 2.421 114 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 114 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 114 G C 1.678 176.568 174.900 -0.017 0.000 1.171 114 G CA 1.387 46.474 45.100 -0.022 0.000 0.775 114 G HN 0.301 nan 8.290 nan 0.000 0.543 115 T N 0.859 115.406 114.554 -0.012 0.000 2.684 115 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 115 T C 2.298 176.999 174.700 0.001 0.000 1.036 115 T CA 1.475 63.571 62.100 -0.007 0.000 1.148 115 T CB -0.181 68.681 68.868 -0.010 0.000 0.863 115 T HN 0.273 nan 8.240 nan 0.000 0.436 116 K N 0.965 121.365 120.400 -0.000 0.000 2.044 116 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 116 K C 2.705 179.318 176.600 0.021 0.000 1.049 116 K CA 1.358 57.649 56.287 0.007 0.000 0.927 116 K CB -0.381 32.121 32.500 0.003 0.000 0.713 116 K HN 0.318 nan 8.250 nan 0.000 0.443 117 A N 0.933 123.763 122.820 0.017 0.000 1.877 117 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 117 A C 2.373 179.990 177.584 0.055 0.000 1.186 117 A CA 1.658 53.711 52.037 0.027 0.000 0.620 117 A CB -0.721 18.276 19.000 -0.004 0.000 0.822 117 A HN 0.096 nan 8.150 nan 0.000 0.443 118 V N -0.246 119.688 119.914 0.034 0.000 2.343 118 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 118 V C 2.724 178.878 176.094 0.101 0.000 1.051 118 V CA 2.431 64.769 62.300 0.063 0.000 1.036 118 V CB -1.323 30.512 31.823 0.020 0.000 0.654 118 V HN 0.612 nan 8.190 nan 0.000 0.451 119 T N -0.307 114.283 114.554 0.060 0.000 2.746 119 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 119 T C 1.954 176.685 174.700 0.053 0.000 1.039 119 T CA 1.964 64.092 62.100 0.047 0.000 1.142 119 T CB -0.189 68.693 68.868 0.024 0.000 0.866 119 T HN 0.501 nan 8.240 nan 0.000 0.444 120 K N -0.205 120.233 120.400 0.063 0.000 2.097 120 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 120 K C 2.190 178.837 176.600 0.080 0.000 1.050 120 K CA 0.968 57.290 56.287 0.058 0.000 0.938 120 K CB -0.285 32.250 32.500 0.057 0.000 0.718 120 K HN 0.423 nan 8.250 nan 0.000 0.442 121 Y N 1.472 121.771 120.300 -0.002 0.000 2.145 121 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 121 Y C 2.124 178.023 175.900 -0.002 0.000 1.145 121 Y CA 2.263 60.363 58.100 -0.001 0.000 1.148 121 Y CB -0.386 38.072 38.460 -0.003 0.000 0.981 121 Y HN 0.044 nan 8.280 nan 0.000 0.507 122 T N -0.485 114.109 114.554 0.066 0.000 2.788 122 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 122 T C 2.098 176.763 174.700 -0.058 0.000 1.044 122 T CA 1.689 63.784 62.100 -0.008 0.000 1.139 122 T CB -0.567 68.333 68.868 0.054 0.000 0.867 122 T HN 0.585 nan 8.240 nan 0.000 0.454 123 S N 1.043 116.721 115.700 -0.036 0.000 2.406 123 S HA 0.041 4.511 4.470 -0.001 0.000 0.228 123 S C 1.106 175.664 174.600 -0.070 0.000 1.020 123 S CA 0.703 58.880 58.200 -0.039 0.000 0.965 123 S CB -0.130 63.061 63.200 -0.016 0.000 0.798 123 S HN 0.579 nan 8.310 nan 0.000 0.488 124 S N 0.000 115.635 115.700 -0.108 0.000 2.498 124 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 124 S CA 0.000 58.128 58.200 -0.121 0.000 1.107 124 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517