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 2bl8_1_A DATA FIRST_RESID 4 DATA SEQUENCE NAKQIVHELY NDISISKDPK YSDILEVLQK VYLKLEXXXX XXXPSPLINR DATA SEQUENCE LVNYLYFTAY TNKIRFTEYQ EELIRNLSEI GRTAGINGLY RADYGDKSQF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.520 175.510 0.017 0.000 1.280 4 N CA 0.000 53.057 53.050 0.012 0.000 0.885 4 N CB 0.000 38.500 38.487 0.021 0.000 1.341 5 A N 4.305 127.128 122.820 0.005 0.000 1.865 5 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 5 A C 1.852 179.461 177.584 0.041 0.000 1.191 5 A CA 1.605 53.646 52.037 0.006 0.000 0.623 5 A CB -0.327 18.664 19.000 -0.014 0.000 0.826 5 A HN 0.799 nan 8.150 nan 0.000 0.444 6 K N -0.833 119.587 120.400 0.034 0.000 2.063 6 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 6 K C 2.413 179.170 176.600 0.261 0.000 1.048 6 K CA 1.733 58.083 56.287 0.105 0.000 0.928 6 K CB -0.200 32.296 32.500 -0.007 0.000 0.713 6 K HN 0.701 nan 8.250 nan 0.000 0.442 7 Q N 0.645 120.544 119.800 0.164 0.000 2.050 7 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 7 Q C 2.059 178.129 176.000 0.117 0.000 0.980 7 Q CA 1.232 57.123 55.803 0.147 0.000 0.840 7 Q CB 0.145 28.929 28.738 0.077 0.000 0.898 7 Q HN 0.202 nan 8.270 nan 0.000 0.424 8 I N 0.230 120.845 120.570 0.074 0.000 2.226 8 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 8 I C 2.393 178.539 176.117 0.047 0.000 1.100 8 I CA 0.873 62.190 61.300 0.028 0.000 1.374 8 I CB -1.236 36.756 38.000 -0.012 0.000 1.057 8 I HN 0.135 nan 8.210 nan 0.000 0.413 9 V N 0.419 120.394 119.914 0.102 0.000 2.343 9 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 9 V C 2.570 178.769 176.094 0.175 0.000 1.051 9 V CA 2.064 64.442 62.300 0.130 0.000 1.036 9 V CB -1.007 30.927 31.823 0.186 0.000 0.654 9 V HN 0.491 nan 8.190 nan 0.000 0.451 10 H N -0.033 119.075 119.070 0.064 0.000 2.353 10 H HA -0.182 4.373 4.556 -0.002 0.000 0.300 10 H C 2.434 177.765 175.328 0.005 0.000 1.090 10 H CA 1.802 57.806 56.048 -0.074 0.000 1.327 10 H CB 0.282 29.991 29.762 -0.089 0.000 1.383 10 H HN 0.538 nan 8.280 nan 0.000 0.508 11 E N 0.074 120.348 120.200 0.123 0.000 2.106 11 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 11 E C 2.185 178.807 176.600 0.037 0.000 0.984 11 E CA 0.816 57.241 56.400 0.042 0.000 0.806 11 E CB 0.030 29.743 29.700 0.022 0.000 0.750 11 E HN 0.327 nan 8.360 nan 0.000 0.458 12 L N 0.255 121.480 121.223 0.005 0.000 2.056 12 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 12 L C 2.184 179.053 176.870 -0.003 0.000 1.078 12 L CA 1.621 56.421 54.840 -0.067 0.000 0.749 12 L CB -0.585 41.407 42.059 -0.112 0.000 0.901 12 L HN 0.126 nan 8.230 nan 0.000 0.433 13 Y N 0.269 120.552 120.300 -0.029 0.000 2.114 13 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 13 Y C 2.388 178.281 175.900 -0.012 0.000 1.143 13 Y CA 2.185 60.273 58.100 -0.020 0.000 1.135 13 Y CB -0.211 38.228 38.460 -0.034 0.000 0.980 13 Y HN 0.320 nan 8.280 nan 0.000 0.499 14 N N 0.466 119.339 118.700 0.287 0.000 2.120 14 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 14 N C 1.468 176.997 175.510 0.033 0.000 1.024 14 N CA 1.721 54.879 53.050 0.180 0.000 0.852 14 N CB -0.640 37.937 38.487 0.149 0.000 1.003 14 N HN 0.524 nan 8.380 nan 0.000 0.424 15 D N 0.004 120.415 120.400 0.019 0.000 2.117 15 D HA 0.010 4.648 4.640 -0.002 0.000 0.197 15 D C 1.862 178.111 176.300 -0.085 0.000 0.987 15 D CA 0.741 54.746 54.000 0.007 0.000 0.829 15 D CB 0.032 40.868 40.800 0.062 0.000 0.961 15 D HN 0.214 nan 8.370 nan 0.000 0.460 16 I N 0.134 120.600 120.570 -0.173 0.000 2.286 16 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 16 I C 2.417 178.357 176.117 -0.294 0.000 1.104 16 I CA 1.008 62.119 61.300 -0.315 0.000 1.397 16 I CB -0.331 37.446 38.000 -0.372 0.000 1.072 16 I HN 0.098 nan 8.210 nan 0.000 0.417 17 S N 1.360 116.885 115.700 -0.292 0.000 2.383 17 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 17 S C 1.990 176.529 174.600 -0.102 0.000 1.030 17 S CA 0.998 59.056 58.200 -0.236 0.000 1.002 17 S CB -0.892 62.157 63.200 -0.252 0.000 0.829 17 S HN 0.419 nan 8.310 nan 0.000 0.467 18 I N 1.704 122.231 120.570 -0.072 0.000 2.335 18 I HA -0.087 4.081 4.170 -0.002 0.000 0.251 18 I C 0.837 176.933 176.117 -0.035 0.000 1.129 18 I CA 0.836 62.116 61.300 -0.034 0.000 1.402 18 I CB -0.405 37.583 38.000 -0.020 0.000 1.069 18 I HN 0.234 nan 8.210 nan 0.000 0.424 19 S N 2.160 117.823 115.700 -0.063 0.000 3.965 19 S HA 0.136 4.605 4.470 -0.002 0.000 0.195 19 S C 0.152 174.748 174.600 -0.007 0.000 1.449 19 S CA -0.398 57.779 58.200 -0.037 0.000 0.965 19 S CB -0.507 62.654 63.200 -0.065 0.000 1.459 19 S HN 0.210 nan 8.310 nan 0.000 0.476 20 K N 3.007 123.407 120.400 0.001 0.000 2.049 20 K HA -0.098 4.220 4.320 -0.002 0.000 0.246 20 K C -0.270 176.360 176.600 0.049 0.000 1.240 20 K CA 0.399 56.697 56.287 0.018 0.000 1.305 20 K CB -0.325 32.184 32.500 0.014 0.000 0.861 20 K HN 0.320 nan 8.250 nan 0.000 0.407 21 D N 2.722 123.182 120.400 0.100 0.000 2.593 21 D HA 0.136 4.775 4.640 -0.002 0.000 0.251 21 D C -1.572 174.790 176.300 0.103 0.000 1.140 21 D CA -2.366 51.709 54.000 0.126 0.000 0.855 21 D CB 1.796 42.749 40.800 0.255 0.000 1.267 21 D HN 0.097 nan 8.370 nan 0.000 0.532 22 P HA -0.181 nan 4.420 nan 0.000 0.219 22 P C 0.951 178.232 177.300 -0.032 0.000 1.146 22 P CA 0.961 64.066 63.100 0.008 0.000 0.808 22 P CB 0.164 31.859 31.700 -0.008 0.000 0.779 23 K N -1.242 119.088 120.400 -0.116 0.000 2.442 23 K HA -0.111 4.208 4.320 -0.002 0.000 0.198 23 K C 0.922 177.321 176.600 -0.334 0.000 1.042 23 K CA 1.004 57.135 56.287 -0.259 0.000 0.958 23 K CB -0.607 31.654 32.500 -0.399 0.000 0.766 23 K HN 0.142 nan 8.250 nan 0.000 0.474 24 Y N 1.388 121.663 120.300 -0.042 0.000 2.467 24 Y HA 0.107 4.656 4.550 -0.002 0.000 0.250 24 Y C 2.259 178.152 175.900 -0.012 0.000 1.155 24 Y CA -0.015 58.067 58.100 -0.031 0.000 1.249 24 Y CB 0.614 39.047 38.460 -0.045 0.000 1.146 24 Y HN 0.239 nan 8.280 nan 0.000 0.524 25 S N -0.412 115.352 115.700 0.106 0.000 2.359 25 S HA -0.228 4.240 4.470 -0.002 0.000 0.224 25 S C 1.572 176.233 174.600 0.102 0.000 1.035 25 S CA 1.845 60.093 58.200 0.081 0.000 1.018 25 S CB -0.372 62.859 63.200 0.052 0.000 0.876 25 S HN 0.380 nan 8.310 nan 0.000 0.448 26 D N 1.701 122.170 120.400 0.116 0.000 2.117 26 D HA 0.016 4.655 4.640 -0.002 0.000 0.197 26 D C 2.046 178.486 176.300 0.234 0.000 0.987 26 D CA 1.259 55.357 54.000 0.164 0.000 0.829 26 D CB -0.347 40.571 40.800 0.196 0.000 0.961 26 D HN 0.449 nan 8.370 nan 0.000 0.460 27 I N 0.906 121.645 120.570 0.282 0.000 2.226 27 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 27 I C 2.482 178.729 176.117 0.216 0.000 1.100 27 I CA 0.727 62.238 61.300 0.353 0.000 1.374 27 I CB -0.139 38.073 38.000 0.352 0.000 1.057 27 I HN -0.031 nan 8.210 nan 0.000 0.413 28 L N 0.185 121.481 121.223 0.122 0.000 2.093 28 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 28 L C 2.583 179.592 176.870 0.232 0.000 1.085 28 L CA 1.380 56.244 54.840 0.040 0.000 0.755 28 L CB -0.594 41.366 42.059 -0.165 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 E N 0.187 120.484 120.200 0.161 0.000 2.077 29 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 29 E C 2.218 178.870 176.600 0.086 0.000 0.989 29 E CA 1.401 57.878 56.400 0.128 0.000 0.800 29 E CB 0.152 29.902 29.700 0.083 0.000 0.746 29 E HN 0.241 nan 8.360 nan 0.000 0.452 30 V N 1.218 121.162 119.914 0.049 0.000 2.358 30 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 30 V C 2.449 178.565 176.094 0.037 0.000 1.047 30 V CA 1.424 63.695 62.300 -0.047 0.000 1.035 30 V CB -0.412 31.257 31.823 -0.257 0.000 0.658 30 V HN 0.342 nan 8.190 nan 0.000 0.452 31 L N -0.285 121.018 121.223 0.132 0.000 2.042 31 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 31 L C 2.666 179.627 176.870 0.152 0.000 1.076 31 L CA 1.876 56.821 54.840 0.175 0.000 0.749 31 L CB -0.582 41.648 42.059 0.284 0.000 0.893 31 L HN 0.386 nan 8.230 nan 0.000 0.432 32 Q N 0.888 120.780 119.800 0.153 0.000 2.030 32 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 32 Q C 2.144 178.167 176.000 0.039 0.000 0.986 32 Q CA 2.010 57.817 55.803 0.006 0.000 0.843 32 Q CB -0.186 28.563 28.738 0.018 0.000 0.904 32 Q HN 0.268 nan 8.270 nan 0.000 0.420 33 K N -0.880 119.541 120.400 0.036 0.000 2.063 33 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 33 K C 1.867 178.475 176.600 0.013 0.000 1.048 33 K CA 1.582 57.877 56.287 0.013 0.000 0.928 33 K CB -0.116 32.377 32.500 -0.010 0.000 0.713 33 K HN 0.187 nan 8.250 nan 0.000 0.442 34 V N 0.609 120.539 119.914 0.025 0.000 2.343 34 V HA -0.246 3.872 4.120 -0.002 0.000 0.247 34 V C 2.076 178.183 176.094 0.023 0.000 1.051 34 V CA 1.858 64.168 62.300 0.018 0.000 1.036 34 V CB -0.676 31.163 31.823 0.028 0.000 0.654 34 V HN 0.378 nan 8.190 nan 0.000 0.451 35 Y N 0.632 120.894 120.300 -0.064 0.000 2.128 35 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 35 Y C 2.246 178.093 175.900 -0.089 0.000 1.154 35 Y CA 1.793 59.839 58.100 -0.091 0.000 1.149 35 Y CB -0.319 38.044 38.460 -0.162 0.000 0.976 35 Y HN 0.135 nan 8.280 nan 0.000 0.505 36 L N 0.037 121.255 121.223 -0.007 0.000 2.042 36 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 36 L C 2.448 179.242 176.870 -0.126 0.000 1.076 36 L CA 1.825 56.620 54.840 -0.075 0.000 0.749 36 L CB -0.563 41.492 42.059 -0.006 0.000 0.893 36 L HN 0.184 nan 8.230 nan 0.000 0.432 37 K N 0.116 120.461 120.400 -0.091 0.000 2.097 37 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 37 K C 2.005 178.535 176.600 -0.115 0.000 1.049 37 K CA 1.081 57.318 56.287 -0.083 0.000 0.933 37 K CB -0.194 32.274 32.500 -0.053 0.000 0.717 37 K HN 0.281 nan 8.250 nan 0.000 0.442 38 L N 1.065 122.191 121.223 -0.162 0.000 2.456 38 L HA -0.098 4.240 4.340 -0.002 0.000 0.224 38 L C 0.959 177.698 176.870 -0.218 0.000 1.148 38 L CA 0.691 55.424 54.840 -0.178 0.000 0.825 38 L CB -0.272 41.670 42.059 -0.196 0.000 0.937 38 L HN 0.224 nan 8.230 nan 0.000 0.450 48 S N 1.969 117.671 115.700 0.004 0.000 2.370 48 S HA -0.018 4.451 4.470 -0.002 0.000 0.226 48 S C -0.766 173.847 174.600 0.022 0.000 1.033 48 S CA 1.908 60.114 58.200 0.011 0.000 1.011 48 S CB -1.152 62.064 63.200 0.025 0.000 0.852 48 S HN 0.342 nan 8.310 nan 0.000 0.457 49 P HA -0.043 nan 4.420 nan 0.000 0.216 49 P C 1.601 178.917 177.300 0.028 0.000 1.153 49 P CA 0.584 63.703 63.100 0.032 0.000 0.848 49 P CB -0.015 31.700 31.700 0.025 0.000 0.787 50 L N -0.732 120.499 121.223 0.014 0.000 2.056 50 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 50 L C 2.174 179.051 176.870 0.012 0.000 1.078 50 L CA 1.709 56.553 54.840 0.008 0.000 0.749 50 L CB -1.153 40.902 42.059 -0.006 0.000 0.901 50 L HN -0.132 nan 8.230 nan 0.000 0.433 51 I N -0.270 120.304 120.570 0.006 0.000 2.163 51 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 51 I C 2.243 178.366 176.117 0.010 0.000 1.085 51 I CA 1.747 63.045 61.300 -0.003 0.000 1.347 51 I CB -0.471 37.519 38.000 -0.017 0.000 1.044 51 I HN 0.414 nan 8.210 nan 0.000 0.408 52 N N 0.943 119.667 118.700 0.039 0.000 2.166 52 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 52 N C 1.941 177.520 175.510 0.114 0.000 1.019 52 N CA 1.272 54.377 53.050 0.092 0.000 0.856 52 N CB 0.006 38.568 38.487 0.126 0.000 0.993 52 N HN 0.143 nan 8.380 nan 0.000 0.426 53 R N -0.391 120.162 120.500 0.088 0.000 2.096 53 R HA -0.102 4.236 4.340 -0.002 0.000 0.235 53 R C 1.940 178.314 176.300 0.123 0.000 1.127 53 R CA 1.067 57.226 56.100 0.098 0.000 0.968 53 R CB -0.469 29.866 30.300 0.058 0.000 0.861 53 R HN 0.256 nan 8.270 nan 0.000 0.440 54 L N 0.625 121.897 121.223 0.082 0.000 2.027 54 L HA -0.121 4.218 4.340 -0.002 0.000 0.206 54 L C 2.009 178.949 176.870 0.116 0.000 1.074 54 L CA 1.602 56.501 54.840 0.098 0.000 0.745 54 L CB -0.332 41.749 42.059 0.037 0.000 0.898 54 L HN -0.109 nan 8.230 nan 0.000 0.433 55 V N 0.313 120.237 119.914 0.018 0.000 2.343 55 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 55 V C 2.281 178.443 176.094 0.114 0.000 1.051 55 V CA 2.165 64.409 62.300 -0.093 0.000 1.036 55 V CB -1.039 30.562 31.823 -0.369 0.000 0.654 55 V HN 0.562 nan 8.190 nan 0.000 0.451 56 N N -0.746 118.099 118.700 0.242 0.000 2.061 56 N HA -0.275 4.463 4.740 -0.002 0.000 0.193 56 N C 1.966 177.691 175.510 0.359 0.000 1.030 56 N CA 1.886 55.153 53.050 0.361 0.000 0.856 56 N CB -0.324 38.329 38.487 0.276 0.000 1.023 56 N HN 0.619 nan 8.380 nan 0.000 0.424 57 Y N 1.950 122.370 120.300 0.199 0.000 2.145 57 Y HA -0.143 4.406 4.550 -0.002 0.000 0.286 57 Y C 1.997 178.049 175.900 0.253 0.000 1.145 57 Y CA 1.278 59.521 58.100 0.238 0.000 1.148 57 Y CB -0.390 38.163 38.460 0.155 0.000 0.981 57 Y HN 0.018 nan 8.280 nan 0.000 0.507 58 L N -1.219 120.055 121.223 0.084 0.000 2.012 58 L HA -0.282 4.057 4.340 -0.002 0.000 0.210 58 L C 2.196 179.069 176.870 0.005 0.000 1.073 58 L CA 1.697 56.513 54.840 -0.040 0.000 0.748 58 L CB -0.859 41.081 42.059 -0.198 0.000 0.891 58 L HN 0.239 nan 8.230 nan 0.000 0.431 59 Y N -1.436 118.980 120.300 0.193 0.000 2.263 59 Y HA -0.224 4.324 4.550 -0.002 0.000 0.292 59 Y C 2.300 178.313 175.900 0.189 0.000 1.130 59 Y CA 1.105 59.343 58.100 0.229 0.000 1.179 59 Y CB -0.561 38.045 38.460 0.244 0.000 0.998 59 Y HN 0.072 nan 8.280 nan 0.000 0.532 60 F N 0.558 120.621 119.950 0.188 0.000 2.113 60 F HA -0.198 4.328 4.527 -0.002 0.000 0.297 60 F C 2.208 178.027 175.800 0.031 0.000 1.103 60 F CA 2.081 60.151 58.000 0.117 0.000 1.248 60 F CB -0.817 38.233 39.000 0.083 0.000 0.999 60 F HN -0.116 nan 8.300 nan 0.000 0.475 61 T N 0.871 115.240 114.554 -0.308 0.000 2.746 61 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 61 T C 2.245 176.736 174.700 -0.347 0.000 1.039 61 T CA 1.412 63.228 62.100 -0.473 0.000 1.142 61 T CB -0.880 67.621 68.868 -0.612 0.000 0.866 61 T HN 0.381 nan 8.240 nan 0.000 0.444 62 A N 0.518 123.213 122.820 -0.209 0.000 1.908 62 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 62 A C 2.107 179.587 177.584 -0.173 0.000 1.181 62 A CA 1.645 53.542 52.037 -0.232 0.000 0.627 62 A CB -1.010 17.905 19.000 -0.143 0.000 0.818 62 A HN 0.589 nan 8.150 nan 0.000 0.445 63 Y N 1.039 121.235 120.300 -0.175 0.000 2.133 63 Y HA -0.160 4.389 4.550 -0.002 0.000 0.287 63 Y C 2.725 178.483 175.900 -0.236 0.000 1.134 63 Y CA 2.380 60.388 58.100 -0.153 0.000 1.133 63 Y CB -0.697 37.713 38.460 -0.083 0.000 0.987 63 Y HN 0.302 nan 8.280 nan 0.000 0.502 64 T N 0.558 114.905 114.554 -0.345 0.000 2.788 64 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 64 T C 1.289 175.773 174.700 -0.360 0.000 1.044 64 T CA 1.935 63.790 62.100 -0.407 0.000 1.139 64 T CB -0.418 68.091 68.868 -0.599 0.000 0.867 64 T HN 0.491 nan 8.240 nan 0.000 0.454 65 N N 0.512 119.004 118.700 -0.347 0.000 2.336 65 N HA 0.125 4.864 4.740 -0.002 0.000 0.189 65 N C -0.355 174.972 175.510 -0.304 0.000 1.113 65 N CA -0.159 52.714 53.050 -0.295 0.000 0.858 65 N CB 0.170 38.485 38.487 -0.288 0.000 0.970 65 N HN 0.289 nan 8.380 nan 0.000 0.471 66 K N 0.999 121.196 120.400 -0.339 0.000 3.148 66 K HA -0.173 4.146 4.320 -0.002 0.000 0.267 66 K C -0.805 175.631 176.600 -0.274 0.000 0.996 66 K CA 0.509 56.614 56.287 -0.305 0.000 0.737 66 K CB -1.506 30.835 32.500 -0.265 0.000 1.308 66 K HN 0.363 nan 8.250 nan 0.000 0.470 67 I N 1.083 121.462 120.570 -0.319 0.000 2.437 67 I HA 0.288 4.457 4.170 -0.002 0.000 0.298 67 I C 0.470 176.381 176.117 -0.344 0.000 0.984 67 I CA -0.905 60.170 61.300 -0.374 0.000 1.214 67 I CB 1.279 38.960 38.000 -0.532 0.000 1.365 67 I HN 0.014 nan 8.210 nan 0.000 0.469 68 R N 5.364 125.714 120.500 -0.251 0.000 2.388 68 R HA 0.416 4.755 4.340 -0.002 0.000 0.314 68 R C -1.084 175.160 176.300 -0.093 0.000 0.959 68 R CA -0.795 55.216 56.100 -0.148 0.000 0.851 68 R CB 0.964 31.240 30.300 -0.039 0.000 1.168 68 R HN 0.300 nan 8.270 nan 0.000 0.472 69 F N 1.039 121.035 119.950 0.077 0.000 2.450 69 F HA 0.113 4.639 4.527 -0.002 0.000 0.339 69 F C 1.850 177.672 175.800 0.038 0.000 1.146 69 F CA 0.080 58.106 58.000 0.043 0.000 1.267 69 F CB 0.364 39.359 39.000 -0.008 0.000 1.178 69 F HN 0.397 nan 8.300 nan 0.000 0.585 70 T N -1.622 113.071 114.554 0.231 0.000 2.813 70 T HA 0.126 4.475 4.350 -0.002 0.000 0.297 70 T C 1.095 175.887 174.700 0.153 0.000 1.036 70 T CA -0.491 61.703 62.100 0.156 0.000 1.044 70 T CB 0.901 69.851 68.868 0.137 0.000 0.993 70 T HN 0.718 nan 8.240 nan 0.000 0.535 71 E N 0.039 120.321 120.200 0.137 0.000 2.097 71 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 71 E C 1.656 178.340 176.600 0.140 0.000 1.000 71 E CA 1.436 57.912 56.400 0.127 0.000 0.804 71 E CB -0.477 29.290 29.700 0.111 0.000 0.740 71 E HN 0.781 nan 8.360 nan 0.000 0.454 72 Y N 1.099 121.414 120.300 0.024 0.000 2.200 72 Y HA -0.167 4.382 4.550 -0.002 0.000 0.290 72 Y C 1.978 177.867 175.900 -0.018 0.000 1.137 72 Y CA 2.051 60.152 58.100 0.002 0.000 1.163 72 Y CB -0.386 38.071 38.460 -0.005 0.000 0.988 72 Y HN 0.107 nan 8.280 nan 0.000 0.518 73 Q N 0.001 119.691 119.800 -0.183 0.000 2.124 73 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 73 Q C 2.101 177.908 176.000 -0.322 0.000 0.977 73 Q CA 1.904 57.510 55.803 -0.328 0.000 0.850 73 Q CB -0.167 28.491 28.738 -0.133 0.000 0.901 73 Q HN 0.622 nan 8.270 nan 0.000 0.429 74 E N 0.727 120.845 120.200 -0.136 0.000 2.110 74 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 74 E C 1.794 178.342 176.600 -0.087 0.000 0.988 74 E CA 1.013 57.365 56.400 -0.080 0.000 0.804 74 E CB 0.061 29.811 29.700 0.083 0.000 0.745 74 E HN 0.378 nan 8.360 nan 0.000 0.458 75 E N 0.561 120.711 120.200 -0.083 0.000 2.106 75 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 75 E C 2.120 178.637 176.600 -0.137 0.000 0.984 75 E CA 0.663 57.026 56.400 -0.061 0.000 0.806 75 E CB 0.018 29.726 29.700 0.013 0.000 0.750 75 E HN 0.215 nan 8.360 nan 0.000 0.458 76 L N 0.572 121.626 121.223 -0.281 0.000 2.056 76 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 76 L C 2.383 179.119 176.870 -0.224 0.000 1.078 76 L CA 0.927 55.597 54.840 -0.284 0.000 0.749 76 L CB -0.339 41.465 42.059 -0.425 0.000 0.901 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 I N -0.494 119.911 120.570 -0.274 0.000 2.286 77 I HA -0.301 3.868 4.170 -0.002 0.000 0.248 77 I C 2.840 178.863 176.117 -0.156 0.000 1.115 77 I CA 1.126 62.263 61.300 -0.273 0.000 1.392 77 I CB -0.367 37.375 38.000 -0.430 0.000 1.065 77 I HN 0.263 nan 8.210 nan 0.000 0.418 78 R N 1.502 121.950 120.500 -0.087 0.000 2.073 78 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 78 R C 1.938 178.213 176.300 -0.041 0.000 1.134 78 R CA 2.075 58.160 56.100 -0.024 0.000 0.952 78 R CB -0.324 29.984 30.300 0.013 0.000 0.850 78 R HN 0.468 nan 8.270 nan 0.000 0.433 79 N N 0.271 118.937 118.700 -0.056 0.000 2.166 79 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 79 N C 1.758 177.233 175.510 -0.057 0.000 1.019 79 N CA 0.828 53.851 53.050 -0.046 0.000 0.856 79 N CB -0.087 38.375 38.487 -0.042 0.000 0.993 79 N HN 0.107 nan 8.380 nan 0.000 0.426 80 L N 0.930 122.105 121.223 -0.080 0.000 2.017 80 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 80 L C 2.386 179.209 176.870 -0.078 0.000 1.073 80 L CA 1.574 56.367 54.840 -0.078 0.000 0.745 80 L CB -0.858 41.141 42.059 -0.099 0.000 0.894 80 L HN -0.007 nan 8.230 nan 0.000 0.432 81 S N -0.977 114.667 115.700 -0.094 0.000 2.382 81 S HA -0.195 4.274 4.470 -0.002 0.000 0.228 81 S C 1.842 176.392 174.600 -0.083 0.000 1.027 81 S CA 1.388 59.538 58.200 -0.082 0.000 0.991 81 S CB -0.300 62.854 63.200 -0.076 0.000 0.823 81 S HN 0.620 nan 8.310 nan 0.000 0.469 82 E N 0.450 120.607 120.200 -0.071 0.000 2.110 82 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 82 E C 1.986 178.529 176.600 -0.094 0.000 0.988 82 E CA 1.409 57.758 56.400 -0.085 0.000 0.804 82 E CB -0.243 29.430 29.700 -0.045 0.000 0.745 82 E HN 0.576 nan 8.360 nan 0.000 0.458 83 I N 0.774 121.304 120.570 -0.067 0.000 2.252 83 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 83 I C 2.535 178.615 176.117 -0.063 0.000 1.102 83 I CA 1.145 62.414 61.300 -0.051 0.000 1.385 83 I CB -0.451 37.528 38.000 -0.035 0.000 1.064 83 I HN 0.156 nan 8.210 nan 0.000 0.414 84 G N 0.745 109.500 108.800 -0.076 0.000 2.422 84 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.218 84 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.218 84 G C 1.191 176.014 174.900 -0.130 0.000 1.140 84 G CA 0.118 45.176 45.100 -0.070 0.000 0.775 84 G HN 0.306 nan 8.290 nan 0.000 0.545 85 R N 1.043 121.378 120.500 -0.275 0.000 3.050 85 R HA 0.313 4.652 4.340 -0.002 0.000 0.275 85 R C -0.896 175.058 176.300 -0.577 0.000 1.373 85 R CA -0.117 55.552 56.100 -0.719 0.000 1.612 85 R CB 0.721 30.367 30.300 -1.089 0.000 1.218 85 R HN 0.010 nan 8.270 nan 0.000 0.621 86 T N 0.943 115.417 114.554 -0.134 0.000 2.797 86 T HA 0.345 4.694 4.350 -0.002 0.000 0.279 86 T C 0.244 175.085 174.700 0.235 0.000 0.991 86 T CA -0.620 61.507 62.100 0.046 0.000 0.979 86 T CB 1.746 70.629 68.868 0.024 0.000 0.943 86 T HN 0.470 nan 8.240 nan 0.000 0.444 87 A N 2.087 125.067 122.820 0.268 0.000 2.583 87 A HA 0.429 4.748 4.320 -0.002 0.000 0.249 87 A C 1.660 179.312 177.584 0.113 0.000 1.035 87 A CA 0.598 52.755 52.037 0.201 0.000 0.777 87 A CB -1.110 17.959 19.000 0.115 0.000 0.942 87 A HN 1.749 nan 8.150 nan 0.000 0.516 88 G N 1.841 110.692 108.800 0.085 0.000 2.168 88 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.263 88 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.263 88 G C 0.742 175.674 174.900 0.053 0.000 0.977 88 G CA 0.749 45.877 45.100 0.047 0.000 0.659 88 G HN 0.767 nan 8.290 nan 0.000 0.533 89 I N -0.313 120.304 120.570 0.079 0.000 2.339 89 I HA 0.060 4.229 4.170 -0.002 0.000 0.245 89 I C 1.970 178.118 176.117 0.051 0.000 1.096 89 I CA 1.395 62.729 61.300 0.056 0.000 1.408 89 I CB -0.156 37.875 38.000 0.052 0.000 1.092 89 I HN 0.460 nan 8.210 nan 0.000 0.423 90 N N 0.419 119.164 118.700 0.075 0.000 3.195 90 N HA 0.161 4.900 4.740 -0.002 0.000 0.306 90 N C 0.285 175.835 175.510 0.066 0.000 1.454 90 N CA -0.007 53.080 53.050 0.062 0.000 0.752 90 N CB 0.607 39.132 38.487 0.063 0.000 1.997 90 N HN 0.058 nan 8.380 nan 0.000 0.478 91 G N 0.772 109.617 108.800 0.075 0.000 2.562 91 G HA2 0.405 4.364 3.960 -0.002 0.000 0.275 91 G HA3 0.405 4.364 3.960 -0.002 0.000 0.275 91 G C -0.408 174.542 174.900 0.082 0.000 1.196 91 G CA -0.540 44.596 45.100 0.060 0.000 0.908 91 G HN 0.502 nan 8.290 nan 0.000 0.524 92 L N 0.810 122.043 121.223 0.017 0.000 2.380 92 L HA 0.506 4.845 4.340 -0.002 0.000 0.273 92 L C -0.468 176.393 176.870 -0.014 0.000 1.138 92 L CA -0.908 53.892 54.840 -0.067 0.000 0.832 92 L CB 0.298 42.293 42.059 -0.106 0.000 1.124 92 L HN 0.606 nan 8.230 nan 0.000 0.454 93 Y N 2.236 122.525 120.300 -0.018 0.000 2.487 93 Y HA 0.599 5.148 4.550 -0.001 0.000 0.337 93 Y C 0.552 176.424 175.900 -0.048 0.000 1.076 93 Y CA -1.279 56.805 58.100 -0.026 0.000 1.115 93 Y CB 1.053 39.510 38.460 -0.006 0.000 1.235 93 Y HN 0.465 nan 8.280 nan 0.000 0.468 94 R N 1.520 122.045 120.500 0.042 0.000 2.290 94 R HA 0.620 4.958 4.340 -0.002 0.000 0.197 94 R C -0.347 175.947 176.300 -0.010 0.000 0.913 94 R CA 0.598 56.662 56.100 -0.061 0.000 1.040 94 R CB 0.485 30.706 30.300 -0.133 0.000 0.992 94 R HN 0.837 nan 8.270 nan 0.000 0.500 95 A N 0.351 123.250 122.820 0.131 0.000 2.456 95 A HA 0.245 4.564 4.320 -0.002 0.000 0.294 95 A C -1.756 175.914 177.584 0.143 0.000 1.057 95 A CA -0.977 51.126 52.037 0.110 0.000 0.623 95 A CB 0.640 19.629 19.000 -0.019 0.000 1.338 95 A HN -0.040 nan 8.150 nan 0.000 0.464 96 D N 0.049 120.500 120.400 0.085 0.000 2.362 96 D HA 0.320 4.959 4.640 -0.002 0.000 0.242 96 D C -0.261 176.072 176.300 0.056 0.000 1.132 96 D CA 0.700 54.734 54.000 0.056 0.000 0.907 96 D CB 0.292 41.125 40.800 0.055 0.000 1.195 96 D HN 0.456 nan 8.370 nan 0.000 0.429 97 Y N 0.491 120.777 120.300 -0.023 0.000 2.805 97 Y HA 0.136 4.685 4.550 -0.002 0.000 0.331 97 Y C 1.626 177.515 175.900 -0.018 0.000 1.241 97 Y CA 1.727 59.821 58.100 -0.009 0.000 1.546 97 Y CB 0.131 38.599 38.460 0.014 0.000 1.248 97 Y HN 0.644 nan 8.280 nan 0.000 0.559 98 G N 3.547 112.112 108.800 -0.392 0.000 2.179 98 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 98 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 98 G C 0.002 174.862 174.900 -0.067 0.000 0.977 98 G CA 0.099 45.075 45.100 -0.207 0.000 0.641 98 G HN 0.712 nan 8.290 nan 0.000 0.533 99 D N 1.105 121.476 120.400 -0.047 0.000 2.383 99 D HA 0.226 4.865 4.640 -0.002 0.000 0.252 99 D C 1.842 178.158 176.300 0.027 0.000 1.166 99 D CA 0.299 54.298 54.000 -0.002 0.000 0.879 99 D CB 0.674 41.474 40.800 0.001 0.000 1.164 99 D HN 0.572 nan 8.370 nan 0.000 0.462 100 K N 1.122 121.571 120.400 0.082 0.000 2.442 100 K HA -0.121 4.197 4.320 -0.002 0.000 0.198 100 K C 1.408 178.096 176.600 0.147 0.000 1.042 100 K CA 0.918 57.319 56.287 0.190 0.000 0.958 100 K CB -0.083 32.494 32.500 0.129 0.000 0.766 100 K HN 0.242 nan 8.250 nan 0.000 0.474 101 S N 1.542 117.269 115.700 0.044 0.000 2.500 101 S HA -0.214 4.255 4.470 -0.002 0.000 0.239 101 S C 1.905 176.471 174.600 -0.057 0.000 0.989 101 S CA 1.007 59.213 58.200 0.009 0.000 0.951 101 S CB -0.451 62.749 63.200 -0.000 0.000 0.759 101 S HN 0.704 nan 8.310 nan 0.000 0.523 102 Q N -0.648 119.048 119.800 -0.175 0.000 2.444 102 Q HA 0.251 4.590 4.340 -0.002 0.000 0.206 102 Q C -0.237 175.447 176.000 -0.526 0.000 0.948 102 Q CA 0.102 55.682 55.803 -0.372 0.000 0.946 102 Q CB -0.278 28.142 28.738 -0.529 0.000 1.027 102 Q HN 0.571 nan 8.270 nan 0.000 0.513 103 F N 0.000 119.934 119.950 -0.027 0.000 2.286 103 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 103 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 103 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 103 F HN 0.000 nan 8.300 nan 0.000 0.574