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 3d5b_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N 3.375 123.522 120.200 -0.087 0.000 2.392 2 E HA 0.873 5.223 4.350 0.000 0.000 0.279 2 E C -1.861 174.568 176.600 -0.284 0.000 0.964 2 E CA -1.272 55.039 56.400 -0.147 0.000 0.777 2 E CB 1.939 31.575 29.700 -0.106 0.000 1.249 2 E HN 0.896 nan 8.360 nan 0.000 0.449 3 A N 2.485 125.131 122.820 -0.290 0.000 2.340 3 A HA 0.464 4.784 4.320 0.000 0.000 0.297 3 A C -0.594 176.861 177.584 -0.214 0.000 1.195 3 A CA -0.820 50.986 52.037 -0.384 0.000 0.769 3 A CB 0.747 19.541 19.000 -0.343 0.000 1.163 3 A HN 0.486 nan 8.150 nan 0.000 0.472 4 K N 0.668 120.965 120.400 -0.171 0.000 2.127 4 K HA 0.775 5.095 4.320 0.000 0.000 0.240 4 K C -0.191 176.360 176.600 -0.081 0.000 1.024 4 K CA -0.135 56.089 56.287 -0.106 0.000 0.918 4 K CB 1.442 33.900 32.500 -0.070 0.000 1.108 4 K HN 1.019 nan 8.250 nan 0.000 0.485 5 A N 1.751 124.523 122.820 -0.080 0.000 2.458 5 A HA 0.335 4.655 4.320 0.000 0.000 0.304 5 A C -1.174 176.367 177.584 -0.072 0.000 1.026 5 A CA -0.701 51.300 52.037 -0.061 0.000 1.021 5 A CB 0.141 19.108 19.000 -0.055 0.000 1.479 5 A HN 0.571 nan 8.150 nan 0.000 0.385 6 I N 1.747 122.284 120.570 -0.054 0.000 2.474 6 I HA 0.659 4.829 4.170 0.000 0.000 0.294 6 I C 0.611 176.723 176.117 -0.008 0.000 1.005 6 I CA -0.809 60.462 61.300 -0.049 0.000 1.113 6 I CB 2.323 40.291 38.000 -0.053 0.000 1.289 6 I HN 0.745 nan 8.210 nan 0.000 0.436 7 A N 6.861 129.694 122.820 0.022 0.000 2.654 7 A HA 0.503 4.823 4.320 0.000 0.000 0.345 7 A C 0.083 177.751 177.584 0.140 0.000 1.368 7 A CA -0.580 51.496 52.037 0.064 0.000 0.895 7 A CB 0.031 19.073 19.000 0.070 0.000 1.143 7 A HN 0.732 nan 8.150 nan 0.000 0.490 8 R N 0.466 121.071 120.500 0.176 0.000 2.679 8 R HA 0.309 4.649 4.340 0.000 0.000 0.269 8 R C -0.729 175.874 176.300 0.504 0.000 1.076 8 R CA -0.218 56.150 56.100 0.447 0.000 1.160 8 R CB 0.195 30.628 30.300 0.223 0.000 1.054 8 R HN 0.708 nan 8.270 nan 0.000 0.507 9 Y N -1.153 119.300 120.300 0.255 0.000 2.994 9 Y HA -0.208 4.342 4.550 0.000 0.000 0.168 9 Y C -0.810 175.079 175.900 -0.018 0.000 1.648 9 Y CA -0.587 57.552 58.100 0.065 0.000 0.924 9 Y CB -1.236 37.271 38.460 0.078 0.000 1.415 9 Y HN 0.204 nan 8.280 nan 0.000 0.391 10 V N 2.949 122.853 119.914 -0.017 0.000 2.376 10 V HA 0.295 4.415 4.120 0.000 0.000 0.287 10 V C 0.551 176.494 176.094 -0.252 0.000 1.015 10 V CA -1.238 60.969 62.300 -0.155 0.000 0.834 10 V CB 1.599 33.251 31.823 -0.285 0.000 1.001 10 V HN 0.283 nan 8.190 nan 0.000 0.428 11 R N 4.638 125.028 120.500 -0.185 0.000 2.816 11 R HA 0.316 4.656 4.340 0.000 0.000 0.344 11 R C -0.584 175.586 176.300 -0.217 0.000 1.065 11 R CA 0.521 56.529 56.100 -0.154 0.000 0.995 11 R CB -0.507 29.757 30.300 -0.061 0.000 0.984 11 R HN 0.731 nan 8.270 nan 0.000 0.435 12 I N 0.023 120.467 120.570 -0.211 0.000 2.624 12 I HA -0.052 4.118 4.170 0.000 0.000 0.296 12 I C -0.896 175.136 176.117 -0.140 0.000 1.792 12 I CA -0.298 60.895 61.300 -0.178 0.000 0.970 12 I CB 2.054 39.888 38.000 -0.277 0.000 1.502 12 I HN 0.338 nan 8.210 nan 0.000 0.549 13 S N 6.793 122.440 115.700 -0.087 0.000 2.505 13 S HA 0.380 4.850 4.470 0.000 0.000 0.276 13 S C -1.834 172.729 174.600 -0.062 0.000 1.274 13 S CA -0.944 57.214 58.200 -0.070 0.000 1.053 13 S CB 1.186 64.361 63.200 -0.042 0.000 0.919 13 S HN 0.442 nan 8.310 nan 0.000 0.490 14 P HA -0.174 nan 4.420 nan 0.000 0.215 14 P C 1.395 178.684 177.300 -0.018 0.000 1.163 14 P CA 1.496 64.568 63.100 -0.046 0.000 0.894 14 P CB 0.037 31.712 31.700 -0.042 0.000 0.791 15 R N -0.179 120.312 120.500 -0.015 0.000 2.153 15 R HA -0.204 4.136 4.340 0.000 0.000 0.252 15 R C 2.176 178.479 176.300 0.006 0.000 1.158 15 R CA 1.734 57.833 56.100 -0.002 0.000 0.975 15 R CB -0.513 29.784 30.300 -0.004 0.000 0.871 15 R HN 0.334 nan 8.270 nan 0.000 0.450 16 K N 0.001 120.403 120.400 0.002 0.000 2.116 16 K HA -0.060 4.260 4.320 0.000 0.000 0.203 16 K C 2.137 178.755 176.600 0.029 0.000 1.052 16 K CA 1.420 57.717 56.287 0.016 0.000 0.952 16 K CB 0.068 32.577 32.500 0.016 0.000 0.729 16 K HN 0.163 nan 8.250 nan 0.000 0.446 17 V N -1.034 118.893 119.914 0.022 0.000 2.788 17 V HA -0.049 4.071 4.120 0.000 0.000 0.251 17 V C 1.914 178.029 176.094 0.035 0.000 1.068 17 V CA 0.752 63.074 62.300 0.037 0.000 1.090 17 V CB -0.541 31.294 31.823 0.021 0.000 0.710 17 V HN 0.135 nan 8.190 nan 0.000 0.467 18 R N 0.073 120.589 120.500 0.027 0.000 2.119 18 R HA -0.158 4.182 4.340 0.000 0.000 0.246 18 R C 2.215 178.536 176.300 0.036 0.000 1.146 18 R CA 2.018 58.138 56.100 0.033 0.000 0.962 18 R CB -0.777 29.540 30.300 0.029 0.000 0.863 18 R HN 0.404 nan 8.270 nan 0.000 0.442 19 L N 0.129 121.372 121.223 0.033 0.000 2.012 19 L HA -0.187 4.153 4.340 0.000 0.000 0.210 19 L C 2.454 179.347 176.870 0.039 0.000 1.073 19 L CA 1.500 56.360 54.840 0.034 0.000 0.748 19 L CB -0.845 41.234 42.059 0.033 0.000 0.891 19 L HN -0.025 nan 8.230 nan 0.000 0.431 20 V N -1.219 118.722 119.914 0.045 0.000 2.233 20 V HA -0.312 3.808 4.120 0.000 0.000 0.247 20 V C 2.460 178.579 176.094 0.041 0.000 1.050 20 V CA 1.750 64.079 62.300 0.048 0.000 1.010 20 V CB -0.801 31.059 31.823 0.062 0.000 0.637 20 V HN 0.249 nan 8.190 nan 0.000 0.444 21 V N 0.487 120.425 119.914 0.040 0.000 2.231 21 V HA -0.339 3.781 4.120 0.000 0.000 0.250 21 V C 2.330 178.447 176.094 0.039 0.000 1.058 21 V CA 2.468 64.789 62.300 0.034 0.000 1.022 21 V CB -0.907 30.938 31.823 0.037 0.000 0.640 21 V HN 0.562 nan 8.190 nan 0.000 0.445 22 D N -0.329 120.096 120.400 0.042 0.000 2.271 22 D HA -0.163 4.477 4.640 0.000 0.000 0.207 22 D C 1.918 178.241 176.300 0.039 0.000 0.983 22 D CA 1.044 55.069 54.000 0.042 0.000 0.878 22 D CB -0.203 40.620 40.800 0.038 0.000 0.920 22 D HN 0.292 nan 8.370 nan 0.000 0.479 23 L N 0.655 121.900 121.223 0.037 0.000 2.017 23 L HA -0.096 4.244 4.340 0.000 0.000 0.208 23 L C 2.190 179.083 176.870 0.038 0.000 1.073 23 L CA 1.166 56.028 54.840 0.036 0.000 0.745 23 L CB -0.475 41.606 42.059 0.037 0.000 0.894 23 L HN 0.168 nan 8.230 nan 0.000 0.432 24 I N -2.697 117.895 120.570 0.037 0.000 3.855 24 I HA 0.125 4.295 4.170 0.000 0.000 0.327 24 I C 1.020 177.163 176.117 0.044 0.000 1.359 24 I CA -0.339 60.983 61.300 0.038 0.000 1.142 24 I CB -0.536 37.481 38.000 0.028 0.000 1.041 24 I HN 0.048 nan 8.210 nan 0.000 0.403 25 R N 2.962 123.490 120.500 0.047 0.000 2.498 25 R HA 0.212 4.552 4.340 0.000 0.000 0.334 25 R C 0.753 177.098 176.300 0.074 0.000 1.106 25 R CA 1.038 57.171 56.100 0.056 0.000 0.995 25 R CB -0.608 29.725 30.300 0.055 0.000 0.989 25 R HN 0.651 nan 8.270 nan 0.000 0.455 26 G N 3.049 111.907 108.800 0.097 0.000 2.341 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.278 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.278 26 G C -0.768 174.237 174.900 0.175 0.000 1.111 26 G CA 0.086 45.291 45.100 0.176 0.000 0.982 26 G HN 0.549 nan 8.290 nan 0.000 0.502 27 K N -0.161 120.334 120.400 0.158 0.000 2.395 27 K HA 0.780 5.100 4.320 0.000 0.000 0.247 27 K C 0.565 177.257 176.600 0.153 0.000 0.973 27 K CA -0.173 56.188 56.287 0.123 0.000 0.828 27 K CB 1.574 34.118 32.500 0.074 0.000 1.272 27 K HN 0.395 nan 8.250 nan 0.000 0.439 28 S N 1.255 117.025 115.700 0.116 0.000 2.563 28 S HA -0.011 4.459 4.470 0.000 0.000 0.284 28 S C 1.274 175.926 174.600 0.088 0.000 1.331 28 S CA -0.308 57.962 58.200 0.116 0.000 1.047 28 S CB 0.185 63.428 63.200 0.072 0.000 0.859 28 S HN 0.565 nan 8.310 nan 0.000 0.514 29 L N 4.243 125.516 121.223 0.083 0.000 1.963 29 L HA -0.118 4.222 4.340 0.000 0.000 0.220 29 L C 2.519 179.411 176.870 0.037 0.000 1.076 29 L CA 2.679 57.547 54.840 0.047 0.000 0.772 29 L CB -1.072 41.010 42.059 0.039 0.000 0.892 29 L HN 0.992 nan 8.230 nan 0.000 0.435 30 E N -0.715 119.508 120.200 0.039 0.000 2.058 30 E HA -0.330 4.020 4.350 0.000 0.000 0.194 30 E C 2.148 178.771 176.600 0.037 0.000 0.997 30 E CA 1.670 58.090 56.400 0.033 0.000 0.801 30 E CB -0.229 29.491 29.700 0.033 0.000 0.746 30 E HN 0.684 nan 8.360 nan 0.000 0.450 31 E N -0.194 120.031 120.200 0.042 0.000 2.070 31 E HA -0.261 4.089 4.350 0.000 0.000 0.197 31 E C 1.893 178.519 176.600 0.042 0.000 1.004 31 E CA 1.369 57.794 56.400 0.042 0.000 0.805 31 E CB -0.169 29.558 29.700 0.044 0.000 0.744 31 E HN 0.342 nan 8.360 nan 0.000 0.451 32 A N 0.926 123.770 122.820 0.040 0.000 1.873 32 A HA -0.149 4.171 4.320 0.000 0.000 0.215 32 A C 2.119 179.718 177.584 0.025 0.000 1.186 32 A CA 1.390 53.447 52.037 0.033 0.000 0.616 32 A CB -0.446 18.570 19.000 0.027 0.000 0.823 32 A HN 0.183 nan 8.150 nan 0.000 0.442 33 R N 0.011 120.522 120.500 0.019 0.000 2.112 33 R HA -0.207 4.133 4.340 0.000 0.000 0.242 33 R C 2.042 178.354 176.300 0.019 0.000 1.137 33 R CA 2.043 58.148 56.100 0.008 0.000 0.944 33 R CB -0.623 29.681 30.300 0.006 0.000 0.857 33 R HN 0.719 nan 8.270 nan 0.000 0.435 34 N N 0.249 118.975 118.700 0.044 0.000 2.149 34 N HA -0.145 4.595 4.740 0.000 0.000 0.188 34 N C 1.875 177.446 175.510 0.101 0.000 1.019 34 N CA 1.128 54.229 53.050 0.084 0.000 0.857 34 N CB -0.170 38.372 38.487 0.093 0.000 0.997 34 N HN 0.189 nan 8.380 nan 0.000 0.426 35 I N 1.015 121.627 120.570 0.071 0.000 2.163 35 I HA -0.246 3.924 4.170 0.000 0.000 0.243 35 I C 1.915 178.069 176.117 0.062 0.000 1.085 35 I CA 0.918 62.259 61.300 0.070 0.000 1.347 35 I CB -0.233 37.797 38.000 0.050 0.000 1.044 35 I HN 0.213 nan 8.210 nan 0.000 0.408 36 L N 0.460 121.702 121.223 0.032 0.000 2.217 36 L HA -0.131 4.209 4.340 0.000 0.000 0.211 36 L C 2.626 179.483 176.870 -0.021 0.000 1.107 36 L CA 1.354 56.199 54.840 0.009 0.000 0.783 36 L CB -1.177 40.875 42.059 -0.013 0.000 0.919 36 L HN 0.294 nan 8.230 nan 0.000 0.442 37 R N -0.200 120.275 120.500 -0.042 0.000 2.096 37 R HA -0.198 4.142 4.340 0.000 0.000 0.235 37 R C 1.526 177.639 176.300 -0.311 0.000 1.127 37 R CA 1.863 57.850 56.100 -0.188 0.000 0.968 37 R CB -0.215 29.959 30.300 -0.209 0.000 0.861 37 R HN 0.246 nan 8.270 nan 0.000 0.440 38 Y N -1.085 119.222 120.300 0.012 0.000 2.453 38 Y HA 0.290 4.840 4.550 -0.000 0.000 0.247 38 Y C 0.316 176.225 175.900 0.015 0.000 1.124 38 Y CA 0.166 58.273 58.100 0.012 0.000 1.243 38 Y CB 0.353 38.819 38.460 0.010 0.000 1.213 38 Y HN -0.048 nan 8.280 nan 0.000 0.523 39 T N 1.283 115.918 114.554 0.134 0.000 2.946 39 T HA -0.090 4.260 4.350 0.000 0.000 0.311 39 T C 0.276 175.021 174.700 0.076 0.000 1.063 39 T CA 0.070 62.226 62.100 0.093 0.000 1.139 39 T CB 0.073 68.982 68.868 0.068 0.000 0.994 39 T HN 0.244 nan 8.240 nan 0.000 0.547 40 N N 3.976 122.717 118.700 0.067 0.000 3.083 40 N HA 0.267 5.007 4.740 0.000 0.000 0.260 40 N C -1.064 174.476 175.510 0.049 0.000 1.163 40 N CA -0.324 52.760 53.050 0.056 0.000 1.060 40 N CB -0.151 38.367 38.487 0.052 0.000 1.345 40 N HN 0.420 nan 8.380 nan 0.000 0.515 41 K N 0.527 120.959 120.400 0.053 0.000 2.551 41 K HA 0.204 4.524 4.320 0.000 0.000 0.269 41 K C 0.426 177.071 176.600 0.075 0.000 0.949 41 K CA -0.574 55.749 56.287 0.060 0.000 0.849 41 K CB 1.713 34.252 32.500 0.065 0.000 1.411 41 K HN 0.225 nan 8.250 nan 0.000 0.432 42 R N 0.549 121.102 120.500 0.089 0.000 2.119 42 R HA -0.014 4.326 4.340 0.000 0.000 0.222 42 R C 1.512 177.948 176.300 0.227 0.000 1.088 42 R CA 1.865 58.039 56.100 0.123 0.000 0.984 42 R CB -0.320 30.052 30.300 0.120 0.000 0.884 42 R HN 0.812 nan 8.270 nan 0.000 0.447 43 G N 0.035 108.959 108.800 0.207 0.000 2.498 43 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 43 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 43 G C 1.398 176.434 174.900 0.227 0.000 1.119 43 G CA 0.690 45.942 45.100 0.254 0.000 0.766 43 G HN 0.450 nan 8.290 nan 0.000 0.552 44 A N 0.645 123.555 122.820 0.150 0.000 1.851 44 A HA -0.128 4.192 4.320 0.000 0.000 0.216 44 A C 2.112 179.738 177.584 0.070 0.000 1.195 44 A CA 1.769 53.862 52.037 0.092 0.000 0.622 44 A CB -0.963 18.075 19.000 0.064 0.000 0.831 44 A HN 0.495 nan 8.150 nan 0.000 0.444 45 Y N -0.223 120.027 120.300 -0.083 0.000 2.062 45 Y HA -0.351 4.199 4.550 0.000 0.000 0.276 45 Y C 1.960 177.709 175.900 -0.252 0.000 1.189 45 Y CA 2.456 60.410 58.100 -0.242 0.000 1.130 45 Y CB -0.612 37.577 38.460 -0.451 0.000 0.959 45 Y HN 0.288 nan 8.280 nan 0.000 0.499 46 F N -1.174 118.793 119.950 0.029 0.000 2.074 46 F HA -0.163 4.364 4.527 -0.000 0.000 0.293 46 F C 2.487 178.227 175.800 -0.099 0.000 1.116 46 F CA 1.578 59.541 58.000 -0.061 0.000 1.212 46 F CB -1.329 37.713 39.000 0.070 0.000 0.998 46 F HN -0.190 nan 8.300 nan 0.000 0.471 47 V N 0.418 120.427 119.914 0.157 0.000 2.370 47 V HA -0.390 3.730 4.120 0.000 0.000 0.252 47 V C 2.477 178.562 176.094 -0.015 0.000 1.068 47 V CA 1.851 64.185 62.300 0.056 0.000 1.061 47 V CB -1.425 30.431 31.823 0.055 0.000 0.656 47 V HN 0.408 nan 8.190 nan 0.000 0.455 48 A N -0.170 122.615 122.820 -0.060 0.000 1.832 48 A HA -0.267 4.053 4.320 0.000 0.000 0.214 48 A C 2.306 179.807 177.584 -0.139 0.000 1.200 48 A CA 2.138 54.112 52.037 -0.104 0.000 0.610 48 A CB -0.621 18.296 19.000 -0.138 0.000 0.842 48 A HN 0.508 nan 8.150 nan 0.000 0.444 49 K N -0.473 119.782 120.400 -0.242 0.000 2.127 49 K HA -0.172 4.148 4.320 0.000 0.000 0.208 49 K C 1.863 178.392 176.600 -0.117 0.000 1.047 49 K CA 1.909 58.054 56.287 -0.237 0.000 0.927 49 K CB -0.372 31.896 32.500 -0.386 0.000 0.716 49 K HN 0.294 nan 8.250 nan 0.000 0.450 50 V N 1.042 120.912 119.914 -0.072 0.000 2.283 50 V HA -0.166 3.954 4.120 0.000 0.000 0.243 50 V C 2.031 178.094 176.094 -0.052 0.000 1.039 50 V CA 1.579 63.854 62.300 -0.042 0.000 1.016 50 V CB -0.349 31.463 31.823 -0.018 0.000 0.650 50 V HN 0.494 nan 8.190 nan 0.000 0.449 51 L N 0.446 121.636 121.223 -0.054 0.000 2.081 51 L HA -0.216 4.124 4.340 0.000 0.000 0.212 51 L C 2.435 179.274 176.870 -0.051 0.000 1.080 51 L CA 3.016 57.824 54.840 -0.053 0.000 0.754 51 L CB -1.062 40.971 42.059 -0.044 0.000 0.893 51 L HN 0.602 nan 8.230 nan 0.000 0.433 52 E N 0.037 120.202 120.200 -0.057 0.000 2.007 52 E HA -0.241 4.109 4.350 0.000 0.000 0.194 52 E C 2.383 178.958 176.600 -0.041 0.000 0.999 52 E CA 2.019 58.388 56.400 -0.051 0.000 0.811 52 E CB -0.450 29.210 29.700 -0.066 0.000 0.762 52 E HN 0.451 nan 8.360 nan 0.000 0.450 53 S N -0.698 114.976 115.700 -0.043 0.000 2.402 53 S HA -0.232 4.238 4.470 0.000 0.000 0.233 53 S C 1.991 176.576 174.600 -0.025 0.000 1.030 53 S CA 1.496 59.678 58.200 -0.030 0.000 1.003 53 S CB -0.610 62.572 63.200 -0.029 0.000 0.813 53 S HN 0.449 nan 8.310 nan 0.000 0.477 54 A N 1.111 123.909 122.820 -0.038 0.000 1.940 54 A HA 0.082 4.402 4.320 0.000 0.000 0.219 54 A C 2.467 180.029 177.584 -0.038 0.000 1.176 54 A CA 2.014 54.023 52.037 -0.047 0.000 0.631 54 A CB -1.353 17.607 19.000 -0.067 0.000 0.814 54 A HN 0.798 nan 8.150 nan 0.000 0.446 55 A N -0.283 122.519 122.820 -0.030 0.000 1.898 55 A HA 0.222 4.542 4.320 0.000 0.000 0.216 55 A C 2.525 180.110 177.584 0.002 0.000 1.181 55 A CA 1.919 53.946 52.037 -0.016 0.000 0.620 55 A CB -1.077 17.915 19.000 -0.013 0.000 0.819 55 A HN 1.107 nan 8.150 nan 0.000 0.442 56 A N 0.521 123.342 122.820 0.000 0.000 1.917 56 A HA -0.285 4.035 4.320 0.000 0.000 0.219 56 A C 1.897 179.501 177.584 0.033 0.000 1.182 56 A CA 2.008 54.051 52.037 0.010 0.000 0.633 56 A CB -0.985 18.015 19.000 0.000 0.000 0.819 56 A HN 0.740 nan 8.150 nan 0.000 0.448 57 N N -0.160 118.567 118.700 0.045 0.000 2.188 57 N HA -0.016 4.724 4.740 0.000 0.000 0.184 57 N C 1.972 177.614 175.510 0.220 0.000 1.018 57 N CA 0.927 54.044 53.050 0.112 0.000 0.858 57 N CB -0.268 38.281 38.487 0.102 0.000 0.989 57 N HN 0.505 nan 8.380 nan 0.000 0.426 58 A N 0.767 123.650 122.820 0.104 0.000 1.908 58 A HA -0.121 4.199 4.320 0.000 0.000 0.218 58 A C 2.336 179.997 177.584 0.128 0.000 1.181 58 A CA 1.342 53.432 52.037 0.088 0.000 0.627 58 A CB -0.673 18.324 19.000 -0.004 0.000 0.818 58 A HN 0.098 nan 8.150 nan 0.000 0.445 59 V N 0.576 120.537 119.914 0.078 0.000 2.256 59 V HA -0.136 3.984 4.120 0.000 0.000 0.240 59 V C 1.663 177.781 176.094 0.041 0.000 1.036 59 V CA 1.804 64.135 62.300 0.051 0.000 1.008 59 V CB -0.846 30.994 31.823 0.028 0.000 0.648 59 V HN 0.537 nan 8.190 nan 0.000 0.453 60 N N 0.727 119.444 118.700 0.029 0.000 2.515 60 N HA -0.014 4.726 4.740 0.000 0.000 0.191 60 N C 0.720 176.205 175.510 -0.040 0.000 1.182 60 N CA 0.654 53.703 53.050 -0.002 0.000 0.879 60 N CB -0.229 38.257 38.487 -0.003 0.000 0.984 60 N HN 0.639 nan 8.380 nan 0.000 0.453 61 N N -1.705 116.958 118.700 -0.061 0.000 1.986 61 N HA 0.104 4.844 4.740 0.000 0.000 0.227 61 N C -0.479 174.665 175.510 -0.611 0.000 1.387 61 N CA -0.031 52.846 53.050 -0.288 0.000 0.810 61 N CB 0.560 38.863 38.487 -0.307 0.000 1.140 61 N HN 0.149 nan 8.380 nan 0.000 0.504 62 H N 0.183 119.248 119.070 -0.007 0.000 3.109 62 H HA 0.061 4.617 4.556 0.000 0.000 0.248 62 H C -0.801 174.526 175.328 -0.003 0.000 1.177 62 H CA -0.548 55.497 56.048 -0.005 0.000 0.977 62 H CB 0.124 29.882 29.762 -0.007 0.000 2.165 62 H HN 0.171 nan 8.280 nan 0.000 0.693 63 D N 0.829 121.267 120.400 0.063 0.000 2.706 63 D HA -0.266 4.374 4.640 0.000 0.000 0.230 63 D C -0.518 175.814 176.300 0.052 0.000 1.184 63 D CA 0.683 54.708 54.000 0.042 0.000 0.628 63 D CB -1.432 39.383 40.800 0.024 0.000 1.019 63 D HN 0.457 nan 8.370 nan 0.000 0.415 64 M N 0.201 119.840 119.600 0.065 0.000 2.300 64 M HA 0.415 4.895 4.480 0.000 0.000 0.348 64 M C 0.454 176.776 176.300 0.037 0.000 1.151 64 M CA -0.878 54.452 55.300 0.050 0.000 1.046 64 M CB 2.206 34.835 32.600 0.048 0.000 1.647 64 M HN -0.038 nan 8.290 nan 0.000 0.451 65 L N 2.391 123.632 121.223 0.031 0.000 2.290 65 L HA 0.141 4.481 4.340 0.000 0.000 0.284 65 L C 1.467 178.355 176.870 0.030 0.000 1.078 65 L CA 0.017 54.873 54.840 0.026 0.000 0.815 65 L CB 0.992 43.063 42.059 0.020 0.000 1.162 65 L HN 0.872 nan 8.230 nan 0.000 0.435 66 E N 2.117 122.332 120.200 0.025 0.000 2.114 66 E HA -0.264 4.086 4.350 0.000 0.000 0.199 66 E C 0.653 177.273 176.600 0.034 0.000 1.008 66 E CA 1.871 58.286 56.400 0.025 0.000 0.810 66 E CB 0.293 30.004 29.700 0.018 0.000 0.739 66 E HN 0.668 nan 8.360 nan 0.000 0.456 67 D N -0.262 120.156 120.400 0.031 0.000 2.378 67 D HA -0.106 4.534 4.640 0.000 0.000 0.227 67 D C 1.136 177.464 176.300 0.047 0.000 1.012 67 D CA 0.778 54.798 54.000 0.035 0.000 0.905 67 D CB -0.040 40.775 40.800 0.025 0.000 0.895 67 D HN 0.439 nan 8.370 nan 0.000 0.532 68 R N -0.113 120.420 120.500 0.056 0.000 2.590 68 R HA 0.206 4.546 4.340 0.000 0.000 0.410 68 R C -0.383 175.992 176.300 0.127 0.000 1.010 68 R CA -0.400 55.746 56.100 0.076 0.000 1.155 68 R CB -0.342 29.984 30.300 0.045 0.000 1.455 68 R HN -0.062 nan 8.270 nan 0.000 0.567 69 L N -1.062 120.236 121.223 0.125 0.000 2.342 69 L HA 0.696 5.036 4.340 0.000 0.000 0.271 69 L C -0.249 176.746 176.870 0.209 0.000 1.008 69 L CA -1.444 53.491 54.840 0.160 0.000 0.818 69 L CB 0.710 42.801 42.059 0.054 0.000 1.296 69 L HN 0.151 nan 8.230 nan 0.000 0.427 70 Y N -0.090 120.220 120.300 0.017 0.000 3.224 70 Y HA 0.908 5.458 4.550 -0.000 0.000 0.301 70 Y C -0.701 175.203 175.900 0.008 0.000 1.663 70 Y CA -1.443 56.666 58.100 0.015 0.000 0.995 70 Y CB 1.016 39.489 38.460 0.021 0.000 1.381 70 Y HN 0.203 nan 8.280 nan 0.000 0.643 71 V N 2.153 121.962 119.914 -0.174 0.000 2.239 71 V HA 0.224 4.344 4.120 0.000 0.000 0.267 71 V C 0.781 176.662 176.094 -0.355 0.000 1.056 71 V CA -0.601 61.544 62.300 -0.257 0.000 0.830 71 V CB 0.291 32.093 31.823 -0.035 0.000 1.090 71 V HN 0.790 nan 8.190 nan 0.000 0.459 72 K N 3.896 123.849 120.400 -0.745 0.000 2.074 72 K HA -0.015 4.305 4.320 0.000 0.000 0.209 72 K C 0.575 177.144 176.600 -0.050 0.000 1.048 72 K CA 1.965 58.039 56.287 -0.355 0.000 0.926 72 K CB 0.106 32.423 32.500 -0.304 0.000 0.713 72 K HN 0.829 nan 8.250 nan 0.000 0.444 73 A N -2.094 120.690 122.820 -0.060 0.000 2.544 73 A HA 0.740 5.060 4.320 0.000 0.000 0.291 73 A C -1.675 175.929 177.584 0.032 0.000 1.055 73 A CA -0.561 51.497 52.037 0.035 0.000 0.651 73 A CB 0.626 19.675 19.000 0.082 0.000 1.296 73 A HN 0.606 nan 8.150 nan 0.000 0.431 74 A N -0.475 122.409 122.820 0.105 0.000 2.586 74 A HA 0.791 5.111 4.320 0.000 0.000 0.296 74 A C -1.327 176.345 177.584 0.147 0.000 1.040 74 A CA 0.127 52.182 52.037 0.030 0.000 0.701 74 A CB 0.493 19.474 19.000 -0.031 0.000 1.277 74 A HN 2.475 nan 8.150 nan 0.000 0.413 75 Y N -1.426 118.877 120.300 0.005 0.000 2.641 75 Y HA 0.757 5.307 4.550 -0.000 0.000 0.333 75 Y C -1.237 174.675 175.900 0.020 0.000 1.174 75 Y CA -1.278 56.829 58.100 0.012 0.000 1.057 75 Y CB 0.922 39.388 38.460 0.011 0.000 1.322 75 Y HN 1.240 nan 8.280 nan 0.000 0.457 76 V N 2.006 122.016 119.914 0.160 0.000 2.667 76 V HA 0.628 4.748 4.120 0.000 0.000 0.308 76 V C -1.362 174.838 176.094 0.178 0.000 1.048 76 V CA -0.238 62.117 62.300 0.092 0.000 0.928 76 V CB 1.713 33.559 31.823 0.039 0.000 1.004 76 V HN 0.939 nan 8.190 nan 0.000 0.444 77 D N 2.949 123.441 120.400 0.153 0.000 2.433 77 D HA 0.335 4.975 4.640 0.000 0.000 0.236 77 D C -0.983 175.343 176.300 0.042 0.000 1.026 77 D CA -0.364 53.735 54.000 0.165 0.000 0.884 77 D CB 2.468 43.434 40.800 0.278 0.000 1.384 77 D HN 0.761 nan 8.370 nan 0.000 0.477 78 E N 0.923 121.133 120.200 0.017 0.000 2.200 78 E HA 0.538 4.888 4.350 0.000 0.000 0.283 78 E C -0.258 176.272 176.600 -0.117 0.000 1.015 78 E CA -0.608 55.745 56.400 -0.079 0.000 0.819 78 E CB 0.894 30.566 29.700 -0.046 0.000 1.081 78 E HN 0.477 nan 8.360 nan 0.000 0.397 79 G N 4.018 112.616 108.800 -0.336 0.000 2.705 79 G HA2 0.424 4.384 3.960 0.000 0.000 0.299 79 G HA3 0.424 4.384 3.960 0.000 0.000 0.299 79 G C -2.400 172.368 174.900 -0.219 0.000 1.315 79 G CA -1.253 43.646 45.100 -0.335 0.000 1.045 79 G HN 0.506 nan 8.290 nan 0.000 0.517 80 P HA 0.257 nan 4.420 nan 0.000 0.264 80 P C -0.336 176.860 177.300 -0.174 0.000 1.183 80 P CA 0.202 63.205 63.100 -0.162 0.000 0.763 80 P CB 0.858 32.445 31.700 -0.188 0.000 0.807 81 A N 3.575 126.326 122.820 -0.115 0.000 2.303 81 A HA 0.489 4.809 4.320 0.000 0.000 0.317 81 A C -0.382 177.154 177.584 -0.080 0.000 1.149 81 A CA -0.611 51.367 52.037 -0.099 0.000 0.822 81 A CB 0.258 19.214 19.000 -0.073 0.000 1.131 81 A HN 0.435 nan 8.150 nan 0.000 0.493 82 L N 2.698 123.878 121.223 -0.072 0.000 2.315 82 L HA 0.247 4.587 4.340 0.000 0.000 0.278 82 L C 0.365 177.213 176.870 -0.037 0.000 1.088 82 L CA 0.379 55.189 54.840 -0.051 0.000 0.899 82 L CB 0.228 42.258 42.059 -0.047 0.000 1.277 82 L HN 0.622 nan 8.230 nan 0.000 0.431 83 K N 3.371 123.752 120.400 -0.031 0.000 2.382 83 K HA 0.430 4.750 4.320 0.000 0.000 0.275 83 K C 0.071 176.660 176.600 -0.018 0.000 1.009 83 K CA -0.455 55.818 56.287 -0.024 0.000 0.970 83 K CB 0.935 33.423 32.500 -0.020 0.000 0.934 83 K HN 0.323 nan 8.250 nan 0.000 0.479 84 R N 0.322 120.812 120.500 -0.016 0.000 2.947 84 R HA 0.429 4.769 4.340 0.000 0.000 0.253 84 R C -0.831 175.463 176.300 -0.010 0.000 1.208 84 R CA -0.879 55.214 56.100 -0.012 0.000 1.012 84 R CB 1.219 31.512 30.300 -0.012 0.000 1.267 84 R HN 0.528 nan 8.270 nan 0.000 0.473 85 V N -0.806 119.104 119.914 -0.007 0.000 2.732 85 V HA 0.737 4.857 4.120 0.000 0.000 0.310 85 V C -0.727 175.364 176.094 -0.006 0.000 1.053 85 V CA -0.839 61.457 62.300 -0.006 0.000 0.957 85 V CB 1.710 33.530 31.823 -0.005 0.000 1.018 85 V HN 0.486 nan 8.190 nan 0.000 0.452 86 L N 4.357 125.576 121.223 -0.005 0.000 2.518 86 L HA 0.694 5.034 4.340 0.000 0.000 0.262 86 L C -2.743 174.125 176.870 -0.004 0.000 0.982 86 L CA -1.752 53.085 54.840 -0.005 0.000 0.873 86 L CB 1.539 43.595 42.059 -0.006 0.000 1.198 86 L HN 0.573 nan 8.230 nan 0.000 0.427 87 P HA 0.294 nan 4.420 nan 0.000 0.262 87 P C -0.964 176.334 177.300 -0.003 0.000 1.182 87 P CA 0.107 63.206 63.100 -0.003 0.000 0.761 87 P CB 0.576 32.274 31.700 -0.002 0.000 0.795 88 R N 2.194 122.692 120.500 -0.002 0.000 2.774 88 R HA 0.735 5.075 4.340 0.000 0.000 0.272 88 R C -0.729 175.570 176.300 -0.002 0.000 1.000 88 R CA -0.943 55.156 56.100 -0.002 0.000 0.906 88 R CB 1.224 31.522 30.300 -0.003 0.000 1.227 88 R HN 0.477 nan 8.270 nan 0.000 0.468 89 A N 1.503 124.322 122.820 -0.002 0.000 2.521 89 A HA 0.121 4.441 4.320 0.000 0.000 0.237 89 A C -0.117 177.466 177.584 -0.002 0.000 1.087 89 A CA 0.796 52.832 52.037 -0.002 0.000 0.777 89 A CB -0.094 18.905 19.000 -0.001 0.000 1.035 89 A HN 0.886 nan 8.150 nan 0.000 0.510 90 R N -0.494 120.006 120.500 -0.001 0.000 3.826 90 R HA -0.226 4.114 4.340 0.000 0.000 0.295 90 R C 0.911 177.210 176.300 -0.001 0.000 1.200 90 R CA 1.038 57.137 56.100 -0.001 0.000 0.818 90 R CB -2.453 27.846 30.300 -0.001 0.000 1.216 90 R HN 2.498 nan 8.270 nan 0.000 0.513 91 G N 0.724 109.523 108.800 -0.001 0.000 2.392 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.290 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.290 91 G C -0.260 174.638 174.900 -0.002 0.000 1.032 91 G CA 0.439 45.538 45.100 -0.002 0.000 1.269 91 G HN 0.413 nan 8.290 nan 0.000 0.511 92 R N -0.143 120.355 120.500 -0.002 0.000 2.562 92 R HA 0.759 5.099 4.340 0.000 0.000 0.298 92 R C 0.095 176.393 176.300 -0.003 0.000 0.961 92 R CA -0.174 55.924 56.100 -0.002 0.000 0.881 92 R CB 2.035 32.334 30.300 -0.003 0.000 1.159 92 R HN 0.701 nan 8.270 nan 0.000 0.450 93 A N 2.475 125.293 122.820 -0.003 0.000 2.318 93 A HA 0.521 4.841 4.320 0.000 0.000 0.324 93 A C -1.114 176.467 177.584 -0.004 0.000 1.170 93 A CA -0.666 51.369 52.037 -0.004 0.000 0.810 93 A CB 0.880 19.878 19.000 -0.003 0.000 1.198 93 A HN 0.593 nan 8.150 nan 0.000 0.484 94 D N 1.336 121.733 120.400 -0.005 0.000 2.575 94 D HA 0.443 5.083 4.640 0.000 0.000 0.236 94 D C -0.220 176.075 176.300 -0.007 0.000 1.075 94 D CA -0.097 53.900 54.000 -0.006 0.000 0.860 94 D CB 1.757 42.554 40.800 -0.006 0.000 1.475 94 D HN 0.553 nan 8.370 nan 0.000 0.474 95 I N -0.124 120.441 120.570 -0.008 0.000 2.322 95 I HA 0.389 4.559 4.170 0.000 0.000 0.292 95 I C -0.062 176.048 176.117 -0.012 0.000 1.060 95 I CA -0.697 60.597 61.300 -0.010 0.000 1.309 95 I CB 0.427 38.420 38.000 -0.011 0.000 1.415 95 I HN 0.105 nan 8.210 nan 0.000 0.492 96 I N 6.213 126.775 120.570 -0.013 0.000 2.441 96 I HA 0.149 4.319 4.170 0.000 0.000 0.287 96 I C 0.302 176.407 176.117 -0.020 0.000 1.049 96 I CA 0.129 61.420 61.300 -0.015 0.000 1.381 96 I CB 0.665 38.657 38.000 -0.013 0.000 1.409 96 I HN 0.579 nan 8.210 nan 0.000 0.523 97 K N 7.240 127.626 120.400 -0.023 0.000 2.423 97 K HA 0.275 4.595 4.320 0.000 0.000 0.234 97 K C -0.521 176.056 176.600 -0.037 0.000 1.051 97 K CA -0.449 55.820 56.287 -0.030 0.000 1.021 97 K CB 0.288 32.770 32.500 -0.030 0.000 1.474 97 K HN 0.423 nan 8.250 nan 0.000 0.474 98 K N 4.223 124.599 120.400 -0.040 0.000 2.166 98 K HA 0.078 4.398 4.320 0.000 0.000 0.273 98 K C -0.034 176.525 176.600 -0.069 0.000 1.095 98 K CA 0.065 56.324 56.287 -0.048 0.000 0.985 98 K CB 0.397 32.872 32.500 -0.041 0.000 1.172 98 K HN 0.353 nan 8.250 nan 0.000 0.401 99 R N 0.548 121.002 120.500 -0.077 0.000 2.738 99 R HA 0.138 4.478 4.340 0.000 0.000 0.275 99 R C 0.784 177.001 176.300 -0.138 0.000 1.121 99 R CA -0.032 56.006 56.100 -0.104 0.000 1.207 99 R CB 0.462 30.706 30.300 -0.094 0.000 1.141 99 R HN 0.337 nan 8.270 nan 0.000 0.571 100 T N -1.098 113.342 114.554 -0.191 0.000 2.773 100 T HA 0.509 4.859 4.350 0.000 0.000 0.278 100 T C -1.033 173.488 174.700 -0.299 0.000 1.011 100 T CA -0.563 61.389 62.100 -0.246 0.000 1.014 100 T CB 1.498 70.187 68.868 -0.298 0.000 1.293 100 T HN 0.500 nan 8.240 nan 0.000 0.554 101 S N -0.021 115.474 115.700 -0.341 0.000 2.546 101 S HA 0.476 4.946 4.470 0.000 0.000 0.274 101 S C -1.763 172.648 174.600 -0.315 0.000 1.121 101 S CA -0.687 57.324 58.200 -0.315 0.000 0.887 101 S CB 1.108 64.193 63.200 -0.191 0.000 1.094 101 S HN 0.762 nan 8.310 nan 0.000 0.474 102 H N 1.051 120.112 119.070 -0.015 0.000 2.697 102 H HA 0.398 4.954 4.556 0.000 0.000 0.270 102 H C -0.930 174.381 175.328 -0.029 0.000 1.188 102 H CA -0.634 55.417 56.048 0.006 0.000 1.322 102 H CB 0.208 29.996 29.762 0.043 0.000 1.405 102 H HN 0.288 nan 8.280 nan 0.000 0.502 103 I N 3.115 123.715 120.570 0.050 0.000 2.347 103 I HA 0.028 4.198 4.170 0.000 0.000 0.294 103 I C 0.365 176.411 176.117 -0.119 0.000 1.090 103 I CA 0.305 61.585 61.300 -0.034 0.000 1.314 103 I CB 0.572 38.563 38.000 -0.015 0.000 1.423 103 I HN 0.502 nan 8.210 nan 0.000 0.503 104 T N 6.232 120.602 114.554 -0.308 0.000 2.753 104 T HA 0.484 4.834 4.350 0.000 0.000 0.297 104 T C -0.012 174.406 174.700 -0.471 0.000 0.981 104 T CA -0.464 61.336 62.100 -0.500 0.000 0.956 104 T CB 0.589 68.822 68.868 -1.057 0.000 0.936 104 T HN 0.175 nan 8.240 nan 0.000 0.463 105 V N 5.998 125.758 119.914 -0.257 0.000 2.459 105 V HA 0.636 4.756 4.120 0.000 0.000 0.295 105 V C 0.111 176.113 176.094 -0.154 0.000 1.029 105 V CA -1.016 61.176 62.300 -0.180 0.000 0.874 105 V CB 1.328 33.083 31.823 -0.114 0.000 0.985 105 V HN 0.861 nan 8.190 nan 0.000 0.438 106 I N 2.632 123.121 120.570 -0.135 0.000 2.647 106 I HA 0.743 4.913 4.170 0.000 0.000 0.295 106 I C -1.391 174.624 176.117 -0.169 0.000 1.078 106 I CA -0.683 60.539 61.300 -0.130 0.000 1.048 106 I CB 2.022 39.967 38.000 -0.092 0.000 1.239 106 I HN 0.333 nan 8.210 nan 0.000 0.421 107 L N 4.309 125.416 121.223 -0.194 0.000 2.693 107 L HA 1.052 5.392 4.340 0.000 0.000 0.253 107 L C 0.555 177.237 176.870 -0.314 0.000 1.155 107 L CA -0.366 54.315 54.840 -0.266 0.000 1.026 107 L CB 1.249 43.200 42.059 -0.180 0.000 1.817 107 L HN 1.005 nan 8.230 nan 0.000 0.556 108 G N -1.300 107.307 108.800 -0.321 0.000 2.377 108 G HA2 0.345 4.305 3.960 0.000 0.000 0.297 108 G HA3 0.345 4.305 3.960 0.000 0.000 0.297 108 G C -1.644 173.267 174.900 0.019 0.000 1.547 108 G CA -0.766 44.221 45.100 -0.188 0.000 0.833 108 G HN 0.211 nan 8.290 nan 0.000 0.583 109 E N 0.567 120.834 120.200 0.113 0.000 2.398 109 E HA 0.193 4.543 4.350 0.000 0.000 0.263 109 E C 0.723 177.510 176.600 0.312 0.000 1.046 109 E CA -0.322 56.180 56.400 0.171 0.000 0.908 109 E CB 2.031 31.788 29.700 0.095 0.000 0.963 109 E HN 0.458 nan 8.360 nan 0.000 0.431 110 K N 2.262 122.808 120.400 0.243 0.000 2.088 110 K HA -0.061 4.259 4.320 0.000 0.000 0.201 110 K C 1.152 177.854 176.600 0.171 0.000 1.054 110 K CA 1.196 57.593 56.287 0.183 0.000 1.025 110 K CB -0.195 32.432 32.500 0.212 0.000 1.258 110 K HN 0.726 nan 8.250 nan 0.000 0.456 111 H N -2.848 116.210 119.070 -0.020 0.000 3.971 111 H HA 0.687 5.243 4.556 0.000 0.000 0.370 111 H C 0.008 175.334 175.328 -0.003 0.000 1.647 111 H CA -0.585 55.450 56.048 -0.020 0.000 1.211 111 H CB 0.423 30.156 29.762 -0.047 0.000 1.343 111 H HN 0.461 nan 8.280 nan 0.000 0.748 112 G N 0.000 108.739 108.800 -0.102 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925