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 2o6g_1_E DATA FIRST_RESID 3 DATA SEQUENCE TPKPRILPWL VSQLDLGQLE GVAWVNKSRT RFRIPWKHGL RQDAQQEDFG DATA SEQUENCE IFQAWAEATG AYVPGRDKPD LPTWKRNFRS ALNRKEGLRL AEDRSKDPHD DATA SEQUENCE PHKIYEFVNS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.686 174.700 -0.024 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 3 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 4 P HA 0.266 nan 4.420 nan 0.000 0.268 4 P C -0.556 176.734 177.300 -0.016 0.000 1.204 4 P CA -0.355 62.741 63.100 -0.007 0.000 0.768 4 P CB 0.995 32.701 31.700 0.010 0.000 0.842 5 K N 3.908 124.293 120.400 -0.025 0.000 2.297 5 K HA 0.272 4.592 4.320 0.000 0.000 0.286 5 K C -2.075 174.519 176.600 -0.011 0.000 1.053 5 K CA -1.489 54.768 56.287 -0.050 0.000 0.940 5 K CB 0.078 32.541 32.500 -0.063 0.000 1.019 5 K HN 0.319 nan 8.250 nan 0.000 0.475 6 P HA 0.165 nan 4.420 nan 0.000 0.271 6 P C -1.016 176.373 177.300 0.148 0.000 1.216 6 P CA -0.451 62.699 63.100 0.082 0.000 0.776 6 P CB 0.674 32.424 31.700 0.083 0.000 0.881 7 R N 1.605 122.219 120.500 0.191 0.000 2.410 7 R HA 0.310 4.650 4.340 0.000 0.000 0.288 7 R C 1.282 177.728 176.300 0.243 0.000 1.051 7 R CA -0.366 55.847 56.100 0.188 0.000 1.021 7 R CB -0.167 30.206 30.300 0.122 0.000 1.032 7 R HN 0.517 nan 8.270 nan 0.000 0.481 8 I N 2.076 122.718 120.570 0.120 0.000 2.226 8 I HA -0.267 3.903 4.170 0.000 0.000 0.245 8 I C 1.153 177.257 176.117 -0.021 0.000 1.100 8 I CA 1.410 62.611 61.300 -0.164 0.000 1.374 8 I CB 0.147 37.645 38.000 -0.837 0.000 1.057 8 I HN 0.572 nan 8.210 nan 0.000 0.413 9 L N 0.701 121.902 121.223 -0.038 0.000 2.056 9 L HA -0.111 4.229 4.340 0.000 0.000 0.207 9 L C -0.361 176.570 176.870 0.102 0.000 1.078 9 L CA 1.312 56.140 54.840 -0.021 0.000 0.749 9 L CB -2.002 40.024 42.059 -0.054 0.000 0.901 9 L HN 0.220 nan 8.230 nan 0.000 0.433 10 P HA -0.190 nan 4.420 nan 0.000 0.217 10 P C 1.186 178.607 177.300 0.202 0.000 1.151 10 P CA 1.097 64.308 63.100 0.185 0.000 0.828 10 P CB -0.068 31.735 31.700 0.173 0.000 0.788 11 W N -0.015 121.327 121.300 0.070 0.000 2.358 11 W HA -0.110 4.550 4.660 0.000 0.000 0.303 11 W C 1.929 178.469 176.519 0.035 0.000 1.208 11 W CA 1.128 58.526 57.345 0.088 0.000 1.274 11 W CB -0.802 28.771 29.460 0.188 0.000 1.138 11 W HN -0.199 nan 8.180 nan 0.000 0.515 12 L N 0.029 121.324 121.223 0.120 0.000 2.056 12 L HA -0.197 4.143 4.340 0.000 0.000 0.207 12 L C 2.141 178.802 176.870 -0.348 0.000 1.078 12 L CA 1.564 56.286 54.840 -0.197 0.000 0.749 12 L CB -0.852 41.160 42.059 -0.080 0.000 0.901 12 L HN -0.107 nan 8.230 nan 0.000 0.433 13 V N -1.077 118.773 119.914 -0.107 0.000 2.407 13 V HA -0.278 3.842 4.120 0.000 0.000 0.248 13 V C 2.708 178.809 176.094 0.012 0.000 1.055 13 V CA 1.862 64.202 62.300 0.065 0.000 1.049 13 V CB -0.290 31.769 31.823 0.393 0.000 0.662 13 V HN 0.481 nan 8.190 nan 0.000 0.455 14 S N -0.836 114.814 115.700 -0.084 0.000 2.368 14 S HA -0.224 4.246 4.470 0.000 0.000 0.225 14 S C 2.065 176.521 174.600 -0.241 0.000 1.030 14 S CA 1.371 59.502 58.200 -0.115 0.000 0.999 14 S CB -0.182 62.935 63.200 -0.137 0.000 0.844 14 S HN 0.603 nan 8.310 nan 0.000 0.459 15 Q N 0.901 120.415 119.800 -0.476 0.000 2.124 15 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 15 Q C 2.304 178.070 176.000 -0.389 0.000 0.977 15 Q CA 1.064 56.563 55.803 -0.507 0.000 0.850 15 Q CB -0.717 27.563 28.738 -0.764 0.000 0.901 15 Q HN 0.540 nan 8.270 nan 0.000 0.429 16 L N 0.832 121.770 121.223 -0.476 0.000 2.046 16 L HA -0.197 4.143 4.340 0.000 0.000 0.208 16 L C 1.898 178.681 176.870 -0.145 0.000 1.077 16 L CA 1.138 55.609 54.840 -0.614 0.000 0.747 16 L CB -0.401 40.767 42.059 -1.484 0.000 0.896 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 D N -0.174 120.301 120.400 0.125 0.000 2.117 17 D HA -0.133 4.507 4.640 0.000 0.000 0.198 17 D C 2.313 178.664 176.300 0.084 0.000 0.982 17 D CA 0.879 55.029 54.000 0.251 0.000 0.828 17 D CB 0.036 40.971 40.800 0.225 0.000 0.967 17 D HN 0.126 nan 8.370 nan 0.000 0.464 18 L N 0.339 121.555 121.223 -0.011 0.000 2.093 18 L HA -0.021 4.319 4.340 0.000 0.000 0.208 18 L C 1.296 178.141 176.870 -0.042 0.000 1.085 18 L CA 1.416 56.234 54.840 -0.035 0.000 0.755 18 L CB -1.353 40.660 42.059 -0.077 0.000 0.904 18 L HN 0.188 nan 8.230 nan 0.000 0.435 19 G N 0.439 109.192 108.800 -0.078 0.000 2.314 19 G HA2 -0.352 3.608 3.960 0.000 0.000 0.292 19 G HA3 -0.352 3.608 3.960 0.000 0.000 0.292 19 G C 0.790 175.644 174.900 -0.077 0.000 1.059 19 G CA 0.874 45.927 45.100 -0.079 0.000 0.982 19 G HN 0.413 nan 8.290 nan 0.000 0.505 20 Q N -0.805 118.933 119.800 -0.102 0.000 2.269 20 Q HA 0.336 4.676 4.340 0.000 0.000 0.201 20 Q C 1.367 177.319 176.000 -0.080 0.000 0.946 20 Q CA 0.680 56.434 55.803 -0.081 0.000 0.877 20 Q CB 0.139 28.825 28.738 -0.086 0.000 0.963 20 Q HN 0.758 nan 8.270 nan 0.000 0.472 21 L N 0.965 122.122 121.223 -0.111 0.000 2.344 21 L HA 0.366 4.706 4.340 0.000 0.000 0.272 21 L C -0.684 176.132 176.870 -0.091 0.000 1.035 21 L CA -0.748 54.029 54.840 -0.104 0.000 0.807 21 L CB 1.369 43.340 42.059 -0.148 0.000 1.237 21 L HN 0.107 nan 8.230 nan 0.000 0.442 22 E N 2.578 122.737 120.200 -0.068 0.000 2.299 22 E HA 0.230 4.580 4.350 0.000 0.000 0.272 22 E C 0.483 177.047 176.600 -0.061 0.000 1.043 22 E CA 0.692 57.061 56.400 -0.051 0.000 0.895 22 E CB 0.484 30.166 29.700 -0.030 0.000 1.011 22 E HN 0.868 nan 8.360 nan 0.000 0.432 23 G N 2.411 111.179 108.800 -0.054 0.000 2.256 23 G HA2 -0.268 3.692 3.960 0.000 0.000 0.272 23 G HA3 -0.268 3.692 3.960 0.000 0.000 0.272 23 G C 0.582 175.445 174.900 -0.062 0.000 1.076 23 G CA 0.357 45.424 45.100 -0.054 0.000 0.882 23 G HN 0.532 nan 8.290 nan 0.000 0.497 24 V N -3.515 116.343 119.914 -0.094 0.000 3.013 24 V HA 0.752 4.872 4.120 0.000 0.000 0.238 24 V C 1.872 177.856 176.094 -0.183 0.000 1.161 24 V CA 1.182 63.386 62.300 -0.159 0.000 1.170 24 V CB -0.626 31.050 31.823 -0.245 0.000 0.917 24 V HN 1.930 nan 8.190 nan 0.000 0.478 25 A N 1.573 124.316 122.820 -0.129 0.000 2.616 25 A HA 0.110 4.430 4.320 0.000 0.000 0.234 25 A C 0.163 177.792 177.584 0.075 0.000 1.024 25 A CA 0.120 52.124 52.037 -0.056 0.000 0.758 25 A CB -0.773 18.274 19.000 0.080 0.000 0.939 25 A HN 0.634 nan 8.150 nan 0.000 0.510 26 W N 1.661 123.040 121.300 0.132 0.000 2.131 26 W HA 0.297 4.957 4.660 0.000 0.000 0.357 26 W C 1.445 178.042 176.519 0.130 0.000 1.312 26 W CA 0.081 57.553 57.345 0.212 0.000 1.334 26 W CB -0.683 28.904 29.460 0.211 0.000 1.238 26 W HN 0.671 nan 8.180 nan 0.000 0.626 27 V N -1.806 118.325 119.914 0.362 0.000 2.492 27 V HA 0.021 4.141 4.120 0.000 0.000 0.241 27 V C 0.770 176.959 176.094 0.159 0.000 1.041 27 V CA 0.848 63.270 62.300 0.205 0.000 1.057 27 V CB -0.813 31.102 31.823 0.154 0.000 0.711 27 V HN 0.660 nan 8.190 nan 0.000 0.468 28 N N 1.218 120.013 118.700 0.158 0.000 2.514 28 N HA 0.141 4.881 4.740 0.000 0.000 0.277 28 N C 0.727 176.254 175.510 0.028 0.000 1.126 28 N CA -0.322 52.773 53.050 0.075 0.000 0.978 28 N CB 1.602 40.123 38.487 0.055 0.000 1.106 28 N HN 0.184 nan 8.380 nan 0.000 0.461 29 K N 1.137 121.523 120.400 -0.022 0.000 2.148 29 K HA -0.074 4.246 4.320 0.000 0.000 0.204 29 K C 1.678 178.163 176.600 -0.192 0.000 1.050 29 K CA 0.903 57.137 56.287 -0.087 0.000 0.942 29 K CB -0.561 31.904 32.500 -0.059 0.000 0.724 29 K HN 0.683 nan 8.250 nan 0.000 0.446 30 S N 0.769 116.374 115.700 -0.157 0.000 2.547 30 S HA -0.049 4.421 4.470 0.000 0.000 0.235 30 S C 0.491 174.893 174.600 -0.329 0.000 0.980 30 S CA 0.173 58.251 58.200 -0.204 0.000 0.941 30 S CB -0.372 62.751 63.200 -0.129 0.000 0.763 30 S HN 0.308 nan 8.310 nan 0.000 0.532 31 R N -0.624 119.663 120.500 -0.355 0.000 3.651 31 R HA -0.124 4.216 4.340 0.000 0.000 0.292 31 R C 0.642 176.902 176.300 -0.066 0.000 1.161 31 R CA 0.967 56.751 56.100 -0.527 0.000 0.787 31 R CB -2.949 26.401 30.300 -1.583 0.000 1.249 31 R HN 0.512 nan 8.270 nan 0.000 0.476 32 T N -0.725 113.859 114.554 0.050 0.000 3.107 32 T HA 0.173 4.523 4.350 0.000 0.000 0.249 32 T C 0.193 175.033 174.700 0.233 0.000 1.096 32 T CA 0.440 62.641 62.100 0.168 0.000 1.012 32 T CB 0.154 69.063 68.868 0.068 0.000 0.977 32 T HN 0.299 nan 8.240 nan 0.000 0.527 33 R N 0.372 121.038 120.500 0.276 0.000 2.604 33 R HA 0.550 4.890 4.340 0.000 0.000 0.270 33 R C -1.668 174.837 176.300 0.342 0.000 1.052 33 R CA -0.861 55.324 56.100 0.142 0.000 0.902 33 R CB 1.618 31.966 30.300 0.079 0.000 1.233 33 R HN 0.254 nan 8.270 nan 0.000 0.455 34 F N -1.557 118.586 119.950 0.322 0.000 2.685 34 F HA 0.665 5.192 4.527 0.000 0.000 0.315 34 F C -0.987 174.923 175.800 0.183 0.000 1.126 34 F CA -1.445 56.692 58.000 0.228 0.000 0.950 34 F CB 1.309 40.338 39.000 0.049 0.000 1.360 34 F HN 0.168 nan 8.300 nan 0.000 0.469 35 R N 1.275 122.058 120.500 0.473 0.000 2.589 35 R HA 0.807 5.147 4.340 0.000 0.000 0.293 35 R C -1.347 175.161 176.300 0.346 0.000 0.963 35 R CA -0.892 55.441 56.100 0.390 0.000 0.905 35 R CB 2.292 32.697 30.300 0.174 0.000 1.144 35 R HN 0.711 nan 8.270 nan 0.000 0.459 36 I N 2.656 123.469 120.570 0.405 0.000 2.466 36 I HA 0.273 4.443 4.170 0.000 0.000 0.289 36 I C -2.010 174.250 176.117 0.239 0.000 1.026 36 I CA -2.565 58.911 61.300 0.293 0.000 1.078 36 I CB 2.516 40.859 38.000 0.572 0.000 1.249 36 I HN 0.277 nan 8.210 nan 0.000 0.429 37 P HA -0.136 nan 4.420 nan 0.000 0.311 37 P C -0.365 176.905 177.300 -0.051 0.000 1.543 37 P CA 0.414 63.478 63.100 -0.060 0.000 0.766 37 P CB -0.305 31.270 31.700 -0.208 0.000 1.711 38 W N 1.718 123.019 121.300 0.002 0.000 2.724 38 W HA 0.087 4.747 4.660 0.000 0.000 0.347 38 W C 0.762 177.291 176.519 0.018 0.000 1.338 38 W CA 0.591 57.991 57.345 0.091 0.000 1.450 38 W CB -0.147 29.416 29.460 0.172 0.000 1.534 38 W HN 0.094 nan 8.180 nan 0.000 0.508 39 K N 1.722 122.172 120.400 0.082 0.000 3.705 39 K HA 0.249 4.569 4.320 0.000 0.000 0.259 39 K C -0.431 176.261 176.600 0.154 0.000 0.995 39 K CA -0.414 55.939 56.287 0.111 0.000 1.722 39 K CB 0.898 33.428 32.500 0.049 0.000 3.149 39 K HN 0.200 nan 8.250 nan 0.000 0.897 40 H N -1.835 117.283 119.070 0.080 0.000 2.980 40 H HA 0.318 4.874 4.556 0.000 0.000 0.367 40 H C -0.171 175.311 175.328 0.258 0.000 1.206 40 H CA 0.030 56.164 56.048 0.145 0.000 1.126 40 H CB 2.273 32.105 29.762 0.116 0.000 1.838 40 H HN 0.724 nan 8.280 nan 0.000 0.552 41 G N 1.190 110.361 108.800 0.618 0.000 2.709 41 G HA2 0.037 3.997 3.960 0.000 0.000 0.208 41 G HA3 0.037 3.997 3.960 0.000 0.000 0.208 41 G C 1.130 176.220 174.900 0.316 0.000 1.129 41 G CA -0.135 45.240 45.100 0.457 0.000 0.793 41 G HN 0.465 nan 8.290 nan 0.000 0.524 42 L N 0.450 121.908 121.223 0.391 0.000 2.627 42 L HA 0.292 4.633 4.340 0.000 0.000 0.232 42 L C 2.215 179.075 176.870 -0.016 0.000 1.150 42 L CA -0.232 54.674 54.840 0.110 0.000 0.917 42 L CB -0.088 42.020 42.059 0.082 0.000 1.104 42 L HN 0.102 nan 8.230 nan 0.000 0.445 43 R N -0.669 119.840 120.500 0.014 0.000 0.725 43 R HA 0.116 4.456 4.340 0.000 0.000 0.054 43 R C 1.124 177.431 176.300 0.011 0.000 0.611 43 R CA 0.117 56.205 56.100 -0.020 0.000 2.152 43 R CB 0.174 30.483 30.300 0.014 0.000 0.594 43 R HN 0.083 nan 8.270 nan 0.000 0.790 44 Q N 0.231 120.046 119.800 0.025 0.000 2.341 44 Q HA -0.003 4.337 4.340 0.000 0.000 0.173 44 Q C 0.698 176.719 176.000 0.035 0.000 0.659 44 Q CA 0.410 56.224 55.803 0.019 0.000 0.776 44 Q CB -0.358 28.382 28.738 0.003 0.000 1.108 44 Q HN 0.597 nan 8.270 nan 0.000 0.538 45 D N 1.285 121.709 120.400 0.040 0.000 2.494 45 D HA 0.168 4.808 4.640 0.000 0.000 0.249 45 D C -0.338 176.017 176.300 0.092 0.000 1.223 45 D CA -0.065 53.965 54.000 0.049 0.000 0.865 45 D CB -0.231 40.591 40.800 0.036 0.000 0.974 45 D HN 0.104 nan 8.370 nan 0.000 0.491 46 A N 0.727 123.623 122.820 0.126 0.000 2.404 46 A HA 0.359 4.679 4.320 0.000 0.000 0.273 46 A C 0.254 177.914 177.584 0.126 0.000 1.144 46 A CA -0.240 51.941 52.037 0.240 0.000 0.806 46 A CB 0.576 19.785 19.000 0.348 0.000 1.080 46 A HN 0.346 nan 8.150 nan 0.000 0.509 47 Q N 0.456 120.358 119.800 0.170 0.000 3.224 47 Q HA 0.276 4.616 4.340 0.000 0.000 0.357 47 Q C 0.575 176.630 176.000 0.092 0.000 0.848 47 Q CA -0.411 55.420 55.803 0.046 0.000 0.841 47 Q CB 0.444 29.218 28.738 0.060 0.000 1.776 47 Q HN 0.806 nan 8.270 nan 0.000 0.406 48 Q N 0.218 120.075 119.800 0.096 0.000 2.360 48 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 48 Q C 1.068 177.176 176.000 0.180 0.000 0.915 48 Q CA 0.734 56.637 55.803 0.168 0.000 0.943 48 Q CB 0.355 29.181 28.738 0.147 0.000 1.064 48 Q HN 0.605 nan 8.270 nan 0.000 0.511 49 E N 1.104 121.400 120.200 0.160 0.000 2.216 49 E HA -0.092 4.258 4.350 0.000 0.000 0.192 49 E C 0.313 176.973 176.600 0.101 0.000 0.973 49 E CA 0.968 57.430 56.400 0.104 0.000 0.851 49 E CB 0.361 30.107 29.700 0.077 0.000 0.804 49 E HN 0.431 nan 8.360 nan 0.000 0.477 50 D N -0.867 119.660 120.400 0.211 0.000 2.339 50 D HA 0.024 4.664 4.640 0.000 0.000 0.217 50 D C -0.331 175.935 176.300 -0.056 0.000 1.050 50 D CA 0.337 54.402 54.000 0.108 0.000 0.856 50 D CB 0.303 41.203 40.800 0.167 0.000 0.922 50 D HN 0.143 nan 8.370 nan 0.000 0.518 51 F N -0.679 119.267 119.950 -0.006 0.000 2.835 51 F HA 0.377 4.904 4.527 0.000 0.000 0.342 51 F C 1.862 177.595 175.800 -0.111 0.000 1.202 51 F CA -0.721 57.305 58.000 0.043 0.000 1.240 51 F CB 0.525 39.723 39.000 0.330 0.000 1.005 51 F HN -0.108 nan 8.300 nan 0.000 0.507 52 G N 0.630 109.375 108.800 -0.092 0.000 2.418 52 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 52 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 52 G C 1.582 176.363 174.900 -0.200 0.000 1.158 52 G CA 1.142 46.182 45.100 -0.100 0.000 0.771 52 G HN 0.254 nan 8.290 nan 0.000 0.545 53 I N 0.480 120.765 120.570 -0.474 0.000 2.252 53 I HA 0.031 4.201 4.170 0.000 0.000 0.245 53 I C 2.296 178.181 176.117 -0.386 0.000 1.102 53 I CA 0.443 61.461 61.300 -0.470 0.000 1.385 53 I CB -0.878 36.646 38.000 -0.794 0.000 1.064 53 I HN 0.038 nan 8.210 nan 0.000 0.414 54 F N 0.808 120.543 119.950 -0.358 0.000 2.134 54 F HA -0.174 4.353 4.527 0.000 0.000 0.299 54 F C 2.700 178.436 175.800 -0.108 0.000 1.097 54 F CA 1.420 59.290 58.000 -0.217 0.000 1.264 54 F CB -1.348 37.627 39.000 -0.041 0.000 1.001 54 F HN 0.175 nan 8.300 nan 0.000 0.479 55 Q N 0.327 120.137 119.800 0.016 0.000 2.119 55 Q HA -0.111 4.230 4.340 0.000 0.000 0.201 55 Q C 2.342 178.170 176.000 -0.286 0.000 0.972 55 Q CA 1.320 56.862 55.803 -0.435 0.000 0.847 55 Q CB -0.210 28.434 28.738 -0.156 0.000 0.903 55 Q HN 0.352 nan 8.270 nan 0.000 0.433 56 A N 0.924 123.738 122.820 -0.010 0.000 1.902 56 A HA -0.206 4.114 4.320 0.000 0.000 0.217 56 A C 1.821 179.496 177.584 0.151 0.000 1.181 56 A CA 1.188 53.340 52.037 0.191 0.000 0.623 56 A CB -1.366 17.880 19.000 0.409 0.000 0.818 56 A HN 0.817 nan 8.150 nan 0.000 0.443 57 W N 0.598 121.830 121.300 -0.112 0.000 2.381 57 W HA -0.131 4.529 4.660 0.000 0.000 0.301 57 W C 2.228 178.533 176.519 -0.357 0.000 1.205 57 W CA 1.504 58.592 57.345 -0.430 0.000 1.285 57 W CB -0.094 29.373 29.460 0.011 0.000 1.133 57 W HN 0.424 nan 8.180 nan 0.000 0.521 58 A N 0.815 123.384 122.820 -0.418 0.000 1.898 58 A HA -0.228 4.092 4.320 0.000 0.000 0.216 58 A C 1.816 179.149 177.584 -0.420 0.000 1.181 58 A CA 1.816 53.518 52.037 -0.558 0.000 0.620 58 A CB -0.915 17.428 19.000 -1.096 0.000 0.819 58 A HN 0.444 nan 8.150 nan 0.000 0.442 59 E N -0.282 119.718 120.200 -0.334 0.000 2.106 59 E HA -0.087 4.263 4.350 0.000 0.000 0.192 59 E C 2.316 178.725 176.600 -0.318 0.000 0.984 59 E CA 0.840 57.072 56.400 -0.281 0.000 0.806 59 E CB -0.269 29.321 29.700 -0.184 0.000 0.750 59 E HN 0.611 nan 8.360 nan 0.000 0.458 60 A N 1.371 123.956 122.820 -0.391 0.000 1.933 60 A HA -0.152 4.168 4.320 0.000 0.000 0.218 60 A C 2.374 179.591 177.584 -0.612 0.000 1.175 60 A CA 1.955 53.702 52.037 -0.483 0.000 0.628 60 A CB -0.781 17.757 19.000 -0.771 0.000 0.814 60 A HN 0.359 nan 8.150 nan 0.000 0.444 61 T N -4.400 109.664 114.554 -0.817 0.000 3.169 61 T HA 0.400 4.750 4.350 0.000 0.000 0.250 61 T C 1.421 175.878 174.700 -0.406 0.000 1.111 61 T CA 1.019 62.691 62.100 -0.713 0.000 1.010 61 T CB -0.035 68.261 68.868 -0.954 0.000 0.984 61 T HN 1.658 nan 8.240 nan 0.000 0.537 62 G N 0.988 109.588 108.800 -0.333 0.000 2.220 62 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 62 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 62 G C 1.320 176.125 174.900 -0.158 0.000 0.977 62 G CA 0.349 45.316 45.100 -0.221 0.000 0.634 62 G HN 1.119 nan 8.290 nan 0.000 0.539 63 A N -1.041 121.678 122.820 -0.169 0.000 1.948 63 A HA 0.326 4.646 4.320 0.000 0.000 0.220 63 A C 0.971 178.613 177.584 0.097 0.000 1.177 63 A CA 2.185 54.196 52.037 -0.044 0.000 0.636 63 A CB -0.126 18.842 19.000 -0.053 0.000 0.815 63 A HN 1.811 nan 8.150 nan 0.000 0.449 64 Y N -1.897 118.353 120.300 -0.083 0.000 2.524 64 Y HA 0.543 5.093 4.550 0.000 0.000 0.347 64 Y C -1.415 174.443 175.900 -0.070 0.000 1.005 64 Y CA -1.679 56.425 58.100 0.006 0.000 1.025 64 Y CB 1.740 40.283 38.460 0.138 0.000 1.275 64 Y HN -0.058 nan 8.280 nan 0.000 0.460 65 V N 6.994 126.285 119.914 -1.038 0.000 2.623 65 V HA 0.378 4.498 4.120 0.000 0.000 0.304 65 V C -2.187 173.278 176.094 -1.049 0.000 1.054 65 V CA -1.705 60.062 62.300 -0.888 0.000 0.882 65 V CB 2.343 33.939 31.823 -0.378 0.000 1.002 65 V HN 0.739 nan 8.190 nan 0.000 0.424 66 P HA 0.067 nan 4.420 nan 0.000 0.285 66 P C 0.774 178.020 177.300 -0.090 0.000 1.521 66 P CA 0.678 63.647 63.100 -0.218 0.000 0.792 66 P CB -0.068 31.609 31.700 -0.037 0.000 1.613 67 G N -0.999 107.720 108.800 -0.135 0.000 4.385 67 G HA2 0.135 4.095 3.960 0.000 0.000 0.283 67 G HA3 0.135 4.095 3.960 0.000 0.000 0.283 67 G C 0.895 175.775 174.900 -0.033 0.000 1.020 67 G CA -0.089 44.975 45.100 -0.060 0.000 0.790 67 G HN 0.146 nan 8.290 nan 0.000 0.420 68 R N -0.139 120.355 120.500 -0.008 0.000 4.982 68 R HA 0.000 4.340 4.340 0.000 0.000 0.042 68 R C -1.242 175.116 176.300 0.097 0.000 0.779 68 R CA 0.310 56.425 56.100 0.026 0.000 1.886 68 R CB -0.588 29.708 30.300 -0.006 0.000 1.254 68 R HN 0.234 nan 8.270 nan 0.000 0.432 69 D N 4.379 124.863 120.400 0.141 0.000 2.533 69 D HA -0.007 4.633 4.640 0.000 0.000 0.236 69 D C -0.024 176.497 176.300 0.368 0.000 1.137 69 D CA 0.747 54.916 54.000 0.280 0.000 0.867 69 D CB 0.529 41.603 40.800 0.457 0.000 1.170 69 D HN 0.120 nan 8.370 nan 0.000 0.474 70 K N 1.945 122.451 120.400 0.176 0.000 2.220 70 K HA 0.283 4.603 4.320 0.000 0.000 0.283 70 K C -2.446 174.114 176.600 -0.067 0.000 1.098 70 K CA -1.618 54.712 56.287 0.072 0.000 0.928 70 K CB 0.149 32.652 32.500 0.005 0.000 1.214 70 K HN 0.090 nan 8.250 nan 0.000 0.442 71 P HA -0.189 nan 4.420 nan 0.000 0.255 71 P C -0.999 175.809 177.300 -0.820 0.000 1.141 71 P CA 0.730 63.467 63.100 -0.604 0.000 0.767 71 P CB 0.249 31.736 31.700 -0.356 0.000 0.726 72 D N 4.420 124.039 120.400 -1.301 0.000 2.464 72 D HA 0.067 4.707 4.640 0.000 0.000 0.243 72 D C 0.977 176.343 176.300 -1.555 0.000 1.104 72 D CA -0.407 52.959 54.000 -1.057 0.000 0.883 72 D CB 0.718 41.133 40.800 -0.642 0.000 1.050 72 D HN 0.013 nan 8.370 nan 0.000 0.524 73 L N 3.696 124.225 121.223 -1.157 0.000 2.083 73 L HA -0.041 4.299 4.340 0.000 0.000 0.209 73 L C -0.663 175.961 176.870 -0.410 0.000 1.083 73 L CA 1.478 55.834 54.840 -0.806 0.000 0.752 73 L CB -2.089 39.458 42.059 -0.854 0.000 0.899 73 L HN 0.356 nan 8.230 nan 0.000 0.433 74 P HA -0.082 nan 4.420 nan 0.000 0.216 74 P C 1.732 178.958 177.300 -0.124 0.000 1.153 74 P CA 1.300 64.296 63.100 -0.173 0.000 0.848 74 P CB 0.019 31.621 31.700 -0.163 0.000 0.787 75 T N -1.782 112.658 114.554 -0.191 0.000 2.821 75 T HA -0.133 4.217 4.350 0.000 0.000 0.267 75 T C 1.290 176.056 174.700 0.110 0.000 1.046 75 T CA 0.937 62.997 62.100 -0.067 0.000 1.139 75 T CB -0.732 68.078 68.868 -0.097 0.000 0.871 75 T HN 0.090 nan 8.240 nan 0.000 0.454 76 W N 1.971 123.266 121.300 -0.010 0.000 2.363 76 W HA 0.091 4.751 4.660 0.000 0.000 0.296 76 W C 2.345 178.866 176.519 0.004 0.000 1.212 76 W CA 0.231 57.612 57.345 0.060 0.000 1.260 76 W CB -0.915 28.600 29.460 0.092 0.000 1.131 76 W HN 0.264 nan 8.180 nan 0.000 0.530 77 K N 0.257 120.675 120.400 0.030 0.000 2.097 77 K HA -0.148 4.172 4.320 0.000 0.000 0.205 77 K C 2.200 178.718 176.600 -0.137 0.000 1.050 77 K CA 1.134 57.140 56.287 -0.468 0.000 0.938 77 K CB 0.026 32.188 32.500 -0.563 0.000 0.718 77 K HN -0.185 nan 8.250 nan 0.000 0.442 78 R N 0.711 121.218 120.500 0.011 0.000 2.081 78 R HA -0.072 4.268 4.340 0.000 0.000 0.235 78 R C 1.837 178.215 176.300 0.131 0.000 1.131 78 R CA 1.493 57.636 56.100 0.070 0.000 0.960 78 R CB -1.138 29.197 30.300 0.058 0.000 0.856 78 R HN 0.285 nan 8.270 nan 0.000 0.436 79 N N 0.477 119.292 118.700 0.191 0.000 2.142 79 N HA -0.108 4.632 4.740 0.000 0.000 0.186 79 N C 1.475 177.135 175.510 0.249 0.000 1.023 79 N CA 0.847 54.040 53.050 0.239 0.000 0.852 79 N CB -0.406 38.271 38.487 0.316 0.000 0.998 79 N HN 0.105 nan 8.380 nan 0.000 0.424 80 F N 1.578 121.611 119.950 0.138 0.000 2.186 80 F HA 0.017 4.544 4.527 0.000 0.000 0.299 80 F C 2.439 178.288 175.800 0.083 0.000 1.090 80 F CA 1.020 59.046 58.000 0.042 0.000 1.307 80 F CB 0.035 39.111 39.000 0.127 0.000 1.019 80 F HN -0.077 nan 8.300 nan 0.000 0.489 81 R N -0.636 120.055 120.500 0.319 0.000 2.081 81 R HA -0.159 4.181 4.340 0.000 0.000 0.235 81 R C 2.517 178.911 176.300 0.157 0.000 1.131 81 R CA 1.539 57.858 56.100 0.366 0.000 0.960 81 R CB -0.692 29.829 30.300 0.368 0.000 0.856 81 R HN 0.295 nan 8.270 nan 0.000 0.436 82 S N -0.193 115.561 115.700 0.090 0.000 2.368 82 S HA -0.097 4.374 4.470 0.000 0.000 0.224 82 S C 1.935 176.521 174.600 -0.024 0.000 1.029 82 S CA 1.174 59.399 58.200 0.042 0.000 0.988 82 S CB -0.146 63.085 63.200 0.051 0.000 0.838 82 S HN 0.526 nan 8.310 nan 0.000 0.462 83 A N 1.472 124.230 122.820 -0.105 0.000 1.902 83 A HA 0.042 4.362 4.320 0.000 0.000 0.217 83 A C 2.136 179.583 177.584 -0.229 0.000 1.181 83 A CA 1.429 53.350 52.037 -0.194 0.000 0.623 83 A CB -0.762 18.026 19.000 -0.353 0.000 0.818 83 A HN 0.585 nan 8.150 nan 0.000 0.443 84 L N -0.126 120.932 121.223 -0.275 0.000 2.141 84 L HA -0.169 4.171 4.340 0.000 0.000 0.209 84 L C 2.529 179.361 176.870 -0.064 0.000 1.094 84 L CA 1.291 55.988 54.840 -0.238 0.000 0.763 84 L CB -0.755 41.126 42.059 -0.297 0.000 0.908 84 L HN 0.494 nan 8.230 nan 0.000 0.437 85 N N 0.819 119.518 118.700 -0.003 0.000 2.166 85 N HA -0.183 4.557 4.740 0.000 0.000 0.186 85 N C 1.862 177.374 175.510 0.003 0.000 1.019 85 N CA 1.194 54.263 53.050 0.031 0.000 0.856 85 N CB 0.123 38.633 38.487 0.039 0.000 0.993 85 N HN 0.231 nan 8.380 nan 0.000 0.426 86 R N 0.770 121.258 120.500 -0.020 0.000 2.240 86 R HA 0.092 4.432 4.340 0.000 0.000 0.203 86 R C 0.175 176.459 176.300 -0.025 0.000 1.011 86 R CA 0.163 56.252 56.100 -0.019 0.000 1.007 86 R CB -0.246 30.041 30.300 -0.021 0.000 0.911 86 R HN 0.089 nan 8.270 nan 0.000 0.468 87 K N 2.555 122.929 120.400 -0.044 0.000 2.402 87 K HA -0.049 4.271 4.320 0.000 0.000 0.285 87 K C 1.287 177.873 176.600 -0.023 0.000 1.054 87 K CA 0.224 56.483 56.287 -0.046 0.000 1.001 87 K CB 0.617 33.066 32.500 -0.086 0.000 0.946 87 K HN 0.387 nan 8.250 nan 0.000 0.473 88 E N 2.221 122.415 120.200 -0.011 0.000 2.038 88 E HA -0.154 4.196 4.350 0.000 0.000 0.195 88 E C 1.042 177.646 176.600 0.007 0.000 1.000 88 E CA 1.397 57.798 56.400 0.001 0.000 0.803 88 E CB -0.206 29.498 29.700 0.007 0.000 0.750 88 E HN 0.557 nan 8.360 nan 0.000 0.448 89 G N 1.441 110.246 108.800 0.008 0.000 3.581 89 G HA2 0.380 4.340 3.960 0.000 0.000 0.255 89 G HA3 0.380 4.340 3.960 0.000 0.000 0.255 89 G C -0.725 174.174 174.900 -0.002 0.000 1.121 89 G CA -0.352 44.762 45.100 0.024 0.000 1.739 89 G HN 0.148 nan 8.290 nan 0.000 0.646 90 L N 0.558 121.777 121.223 -0.007 0.000 2.753 90 L HA 0.518 4.858 4.340 0.000 0.000 0.259 90 L C -0.490 176.410 176.870 0.050 0.000 0.958 90 L CA -0.858 53.975 54.840 -0.011 0.000 0.955 90 L CB 1.120 43.129 42.059 -0.085 0.000 1.317 90 L HN 0.423 nan 8.230 nan 0.000 0.436 91 R N 3.340 123.883 120.500 0.071 0.000 2.803 91 R HA 0.805 5.145 4.340 0.000 0.000 0.276 91 R C -1.293 175.034 176.300 0.045 0.000 0.978 91 R CA -1.092 55.042 56.100 0.057 0.000 0.939 91 R CB 1.781 32.084 30.300 0.006 0.000 1.179 91 R HN 0.486 nan 8.270 nan 0.000 0.472 92 L N 2.928 124.100 121.223 -0.085 0.000 2.325 92 L HA 0.362 4.702 4.340 0.000 0.000 0.284 92 L C 0.769 177.446 176.870 -0.322 0.000 1.089 92 L CA 0.269 54.843 54.840 -0.444 0.000 0.836 92 L CB 0.751 42.449 42.059 -0.602 0.000 1.184 92 L HN 0.971 nan 8.230 nan 0.000 0.444 93 A N 4.471 127.107 122.820 -0.307 0.000 1.823 93 A HA 0.020 4.340 4.320 0.000 0.000 0.214 93 A C 0.464 177.918 177.584 -0.217 0.000 1.227 93 A CA 0.964 52.879 52.037 -0.204 0.000 0.616 93 A CB -0.370 18.532 19.000 -0.163 0.000 0.874 93 A HN 0.724 nan 8.150 nan 0.000 0.455 94 E N -0.928 119.128 120.200 -0.241 0.000 2.299 94 E HA 0.423 4.773 4.350 0.000 0.000 0.265 94 E C -1.262 175.157 176.600 -0.302 0.000 0.911 94 E CA -0.546 55.719 56.400 -0.224 0.000 0.789 94 E CB 1.461 31.065 29.700 -0.160 0.000 1.246 94 E HN 0.341 nan 8.360 nan 0.000 0.427 95 D N 1.629 121.865 120.400 -0.272 0.000 2.622 95 D HA 0.111 4.751 4.640 0.000 0.000 0.262 95 D C -0.252 175.889 176.300 -0.264 0.000 1.189 95 D CA -0.147 53.668 54.000 -0.309 0.000 0.985 95 D CB 0.170 40.811 40.800 -0.266 0.000 0.994 95 D HN 0.322 nan 8.370 nan 0.000 0.513 96 R N 0.438 120.730 120.500 -0.348 0.000 2.386 96 R HA -0.004 4.336 4.340 0.000 0.000 0.216 96 R C 1.702 177.821 176.300 -0.303 0.000 1.119 96 R CA -0.041 55.826 56.100 -0.388 0.000 1.158 96 R CB 0.077 29.940 30.300 -0.728 0.000 1.057 96 R HN 0.079 nan 8.270 nan 0.000 0.489 97 S N 0.583 116.176 115.700 -0.179 0.000 2.522 97 S HA -0.002 4.468 4.470 0.000 0.000 0.227 97 S C 1.121 175.738 174.600 0.029 0.000 0.986 97 S CA 0.652 58.843 58.200 -0.015 0.000 0.929 97 S CB 0.163 63.378 63.200 0.025 0.000 0.769 97 S HN 0.105 nan 8.310 nan 0.000 0.529 98 K N 2.648 123.038 120.400 -0.016 0.000 2.968 98 K HA 0.189 4.509 4.320 0.000 0.000 0.249 98 K C -0.889 175.731 176.600 0.034 0.000 1.062 98 K CA 0.168 56.464 56.287 0.015 0.000 1.215 98 K CB -0.389 32.105 32.500 -0.012 0.000 1.097 98 K HN 0.429 nan 8.250 nan 0.000 0.462 99 D N 0.088 120.526 120.400 0.063 0.000 2.646 99 D HA 0.220 4.860 4.640 0.000 0.000 0.245 99 D C -1.861 174.511 176.300 0.121 0.000 1.099 99 D CA -1.773 52.285 54.000 0.097 0.000 0.849 99 D CB 2.011 42.890 40.800 0.130 0.000 1.448 99 D HN -0.196 nan 8.370 nan 0.000 0.489 100 P HA -0.138 nan 4.420 nan 0.000 0.203 100 P C 0.982 178.355 177.300 0.122 0.000 0.968 100 P CA 1.357 64.533 63.100 0.127 0.000 0.904 100 P CB 0.168 31.999 31.700 0.219 0.000 0.646 101 H N -1.318 117.786 119.070 0.056 0.000 2.422 101 H HA -0.031 4.525 4.556 0.000 0.000 0.298 101 H C 0.085 175.451 175.328 0.062 0.000 1.098 101 H CA 1.347 57.426 56.048 0.052 0.000 1.315 101 H CB -1.080 28.705 29.762 0.038 0.000 1.382 101 H HN 0.209 nan 8.280 nan 0.000 0.523 102 D N 1.695 122.224 120.400 0.214 0.000 2.540 102 D HA 0.164 4.805 4.640 0.000 0.000 0.251 102 D C -2.513 173.952 176.300 0.274 0.000 1.159 102 D CA -1.440 52.664 54.000 0.174 0.000 0.974 102 D CB 1.165 42.041 40.800 0.126 0.000 0.996 102 D HN 0.265 nan 8.370 nan 0.000 0.512 103 P HA 0.286 nan 4.420 nan 0.000 0.292 103 P C -0.582 176.958 177.300 0.400 0.000 1.283 103 P CA -0.153 63.113 63.100 0.277 0.000 0.835 103 P CB 1.933 33.740 31.700 0.180 0.000 1.017 104 H N 0.092 119.241 119.070 0.132 0.000 3.082 104 H HA 0.530 5.086 4.556 0.000 0.000 0.255 104 H C -1.592 173.826 175.328 0.151 0.000 1.540 104 H CA -0.739 55.415 56.048 0.177 0.000 1.202 104 H CB 0.570 30.411 29.762 0.131 0.000 1.918 104 H HN 0.310 nan 8.280 nan 0.000 0.744 105 K N 0.326 120.804 120.400 0.130 0.000 2.562 105 K HA 0.522 4.842 4.320 0.000 0.000 0.267 105 K C -1.356 175.278 176.600 0.056 0.000 0.938 105 K CA -0.616 55.620 56.287 -0.085 0.000 0.840 105 K CB 2.776 35.174 32.500 -0.170 0.000 1.390 105 K HN 0.462 nan 8.250 nan 0.000 0.428 106 I N 3.482 123.959 120.570 -0.156 0.000 2.390 106 I HA 0.290 4.460 4.170 0.000 0.000 0.283 106 I C -0.884 175.026 176.117 -0.345 0.000 1.016 106 I CA -0.684 60.531 61.300 -0.142 0.000 1.151 106 I CB 0.642 38.589 38.000 -0.087 0.000 1.293 106 I HN 0.456 nan 8.210 nan 0.000 0.458 107 Y N 3.881 123.872 120.300 -0.516 0.000 2.458 107 Y HA 0.464 5.014 4.550 0.000 0.000 0.322 107 Y C 0.399 176.000 175.900 -0.499 0.000 1.259 107 Y CA -0.374 57.429 58.100 -0.496 0.000 1.302 107 Y CB 1.112 39.297 38.460 -0.458 0.000 1.314 107 Y HN 0.433 nan 8.280 nan 0.000 0.509 108 E N -0.084 120.079 120.200 -0.062 0.000 2.256 108 E HA 0.310 4.660 4.350 0.000 0.000 0.267 108 E C -1.377 175.292 176.600 0.115 0.000 0.892 108 E CA -0.519 55.886 56.400 0.009 0.000 0.775 108 E CB 0.804 30.514 29.700 0.017 0.000 1.207 108 E HN 0.425 nan 8.360 nan 0.000 0.420 109 F N 4.103 124.104 119.950 0.086 0.000 2.713 109 F HA 0.206 4.733 4.527 0.000 0.000 0.294 109 F C -0.085 175.764 175.800 0.081 0.000 1.152 109 F CA -0.519 57.564 58.000 0.138 0.000 1.385 109 F CB -0.124 38.992 39.000 0.192 0.000 0.981 109 F HN 0.322 nan 8.300 nan 0.000 0.514 110 V N -0.074 119.976 119.914 0.227 0.000 3.566 110 V HA 0.245 4.365 4.120 0.000 0.000 0.301 110 V C 0.140 176.320 176.094 0.144 0.000 1.105 110 V CA -0.509 61.882 62.300 0.152 0.000 1.142 110 V CB 0.711 32.583 31.823 0.082 0.000 1.107 110 V HN 0.442 nan 8.190 nan 0.000 0.481 111 N N -1.231 117.530 118.700 0.102 0.000 3.265 111 N HA 0.647 5.387 4.740 0.000 0.000 0.235 111 N C -0.860 174.684 175.510 0.057 0.000 1.343 111 N CA 0.442 53.543 53.050 0.085 0.000 0.904 111 N CB 1.535 40.092 38.487 0.116 0.000 1.492 111 N HN 1.420 nan 8.380 nan 0.000 0.504 112 S N 0.000 115.727 115.700 0.044 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.219 58.200 0.032 0.000 1.107 112 S CB 0.000 63.215 63.200 0.024 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517