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 2wwl_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 6 I N 1.428 121.997 120.570 -0.001 0.000 2.692 6 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 6 I C -0.943 175.173 176.117 -0.002 0.000 1.200 6 I CA -0.933 60.366 61.300 -0.002 0.000 1.036 6 I CB 2.573 40.572 38.000 -0.002 0.000 1.258 6 I HN 0.071 nan 8.210 nan 0.000 0.421 7 R N 6.805 127.303 120.500 -0.003 0.000 2.435 7 R HA 0.584 4.924 4.340 -0.000 0.000 0.308 7 R C -1.124 175.173 176.300 -0.005 0.000 0.975 7 R CA -0.639 55.459 56.100 -0.003 0.000 0.867 7 R CB 1.800 32.097 30.300 -0.003 0.000 1.171 7 R HN 0.539 nan 8.270 nan 0.000 0.470 8 I N -0.578 119.989 120.570 -0.005 0.000 2.390 8 I HA 0.476 4.646 4.170 -0.000 0.000 0.283 8 I C -0.222 175.889 176.117 -0.009 0.000 1.016 8 I CA -0.891 60.405 61.300 -0.007 0.000 1.151 8 I CB 1.308 39.304 38.000 -0.006 0.000 1.293 8 I HN 0.269 nan 8.210 nan 0.000 0.458 9 R N 5.711 126.203 120.500 -0.014 0.000 2.210 9 R HA 0.462 4.802 4.340 -0.000 0.000 0.338 9 R C -1.131 175.152 176.300 -0.028 0.000 1.062 9 R CA -0.742 55.346 56.100 -0.020 0.000 0.902 9 R CB 1.010 31.296 30.300 -0.024 0.000 1.050 9 R HN 0.559 nan 8.270 nan 0.000 0.461 10 L N 3.918 125.127 121.223 -0.024 0.000 2.255 10 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 10 L C 0.046 176.884 176.870 -0.053 0.000 1.046 10 L CA 0.380 55.200 54.840 -0.032 0.000 0.816 10 L CB 0.754 42.807 42.059 -0.010 0.000 1.197 10 L HN 0.393 nan 8.230 nan 0.000 0.427 11 K N 2.981 123.316 120.400 -0.109 0.000 2.637 11 K HA 0.849 5.169 4.320 -0.000 0.000 0.248 11 K C -1.492 174.928 176.600 -0.300 0.000 0.971 11 K CA -0.308 55.873 56.287 -0.175 0.000 0.858 11 K CB 1.582 33.986 32.500 -0.159 0.000 1.170 11 K HN 0.635 nan 8.250 nan 0.000 0.443 12 A N 2.767 125.355 122.820 -0.387 0.000 2.593 12 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 12 A C -0.465 176.767 177.584 -0.585 0.000 1.126 12 A CA -0.714 51.004 52.037 -0.532 0.000 0.695 12 A CB 0.339 19.206 19.000 -0.222 0.000 1.290 12 A HN 0.520 nan 8.150 nan 0.000 0.414 13 F N 0.535 120.391 119.950 -0.157 0.000 2.037 13 F HA 0.108 4.635 4.527 0.000 0.000 0.291 13 F C 1.086 176.802 175.800 -0.140 0.000 1.137 13 F CA 1.906 59.815 58.000 -0.151 0.000 1.178 13 F CB -0.234 38.728 39.000 -0.063 0.000 0.995 13 F HN 0.645 nan 8.300 nan 0.000 0.472 14 D N -1.609 118.899 120.400 0.180 0.000 2.252 14 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 14 D C 1.015 177.448 176.300 0.221 0.000 1.009 14 D CA -0.373 53.757 54.000 0.216 0.000 0.870 14 D CB 0.795 41.640 40.800 0.076 0.000 1.251 14 D HN 0.198 nan 8.370 nan 0.000 0.460 15 H N 2.273 121.523 119.070 0.301 0.000 2.470 15 H HA 0.094 4.650 4.556 -0.000 0.000 0.289 15 H C 0.479 175.875 175.328 0.113 0.000 1.033 15 H CA 0.250 56.438 56.048 0.235 0.000 1.331 15 H CB 0.047 29.805 29.762 -0.005 0.000 1.414 15 H HN 0.170 nan 8.280 nan 0.000 0.545 16 R N 0.974 121.160 120.500 -0.524 0.000 4.218 16 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 16 R C 0.344 176.589 176.300 -0.092 0.000 2.100 16 R CA 0.064 56.005 56.100 -0.266 0.000 1.727 16 R CB -0.761 29.359 30.300 -0.300 0.000 1.186 16 R HN 0.448 nan 8.270 nan 0.000 0.645 17 L N -2.141 119.070 121.223 -0.019 0.000 1.537 17 L HA 0.135 4.475 4.340 -0.000 0.000 0.162 17 L C 1.164 178.052 176.870 0.031 0.000 1.295 17 L CA 0.299 55.145 54.840 0.009 0.000 1.245 17 L CB -0.460 41.614 42.059 0.025 0.000 2.567 17 L HN 0.082 nan 8.230 nan 0.000 0.494 18 I N 0.755 121.366 120.570 0.069 0.000 2.567 18 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 18 I C 1.072 177.228 176.117 0.065 0.000 1.184 18 I CA 1.750 63.096 61.300 0.076 0.000 1.451 18 I CB 0.121 38.216 38.000 0.158 0.000 1.089 18 I HN 0.407 nan 8.210 nan 0.000 0.441 19 D N -0.348 120.091 120.400 0.065 0.000 2.301 19 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 19 D C 2.045 178.363 176.300 0.030 0.000 0.979 19 D CA 0.581 54.612 54.000 0.051 0.000 0.874 19 D CB 0.007 40.845 40.800 0.063 0.000 0.968 19 D HN 0.463 nan 8.370 nan 0.000 0.510 20 Q N 0.891 120.705 119.800 0.023 0.000 2.079 20 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 20 Q C 2.223 178.231 176.000 0.014 0.000 0.974 20 Q CA 1.309 57.121 55.803 0.015 0.000 0.840 20 Q CB -0.068 28.675 28.738 0.009 0.000 0.898 20 Q HN 0.150 nan 8.270 nan 0.000 0.430 21 A N 0.719 123.548 122.820 0.015 0.000 1.933 21 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 21 A C 2.239 179.829 177.584 0.010 0.000 1.175 21 A CA 1.857 53.900 52.037 0.010 0.000 0.628 21 A CB -0.865 18.139 19.000 0.006 0.000 0.814 21 A HN 0.309 nan 8.150 nan 0.000 0.444 22 T N 0.188 114.752 114.554 0.017 0.000 2.708 22 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 22 T C 2.180 176.887 174.700 0.012 0.000 1.037 22 T CA 1.642 63.751 62.100 0.016 0.000 1.146 22 T CB -0.388 68.493 68.868 0.023 0.000 0.865 22 T HN 0.589 nan 8.240 nan 0.000 0.435 23 A N 1.904 124.732 122.820 0.013 0.000 2.014 23 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 23 A C 2.075 179.663 177.584 0.007 0.000 1.163 23 A CA 1.423 53.466 52.037 0.010 0.000 0.652 23 A CB -0.481 18.526 19.000 0.011 0.000 0.808 23 A HN 0.768 nan 8.150 nan 0.000 0.449 24 E N 0.332 120.536 120.200 0.007 0.000 2.418 24 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 24 E C 1.447 178.049 176.600 0.004 0.000 1.026 24 E CA 1.276 57.679 56.400 0.005 0.000 0.862 24 E CB -0.453 29.250 29.700 0.004 0.000 0.799 24 E HN 0.842 nan 8.360 nan 0.000 0.518 25 I N -3.522 117.050 120.570 0.004 0.000 4.471 25 I HA 0.193 4.363 4.170 -0.000 0.000 0.326 25 I C 1.887 178.005 176.117 0.003 0.000 1.300 25 I CA -0.356 60.946 61.300 0.003 0.000 1.237 25 I CB 0.665 38.666 38.000 0.002 0.000 1.195 25 I HN -0.017 nan 8.210 nan 0.000 0.427 26 V N 1.885 121.801 119.914 0.004 0.000 2.951 26 V HA -0.021 4.099 4.120 -0.000 0.000 0.255 26 V C 2.423 178.519 176.094 0.003 0.000 1.088 26 V CA 1.461 63.763 62.300 0.004 0.000 1.109 26 V CB -0.336 31.490 31.823 0.005 0.000 0.724 26 V HN 0.334 nan 8.190 nan 0.000 0.471 27 E N 1.223 121.425 120.200 0.003 0.000 2.013 27 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 27 E C 2.324 178.925 176.600 0.002 0.000 1.018 27 E CA 2.476 58.877 56.400 0.002 0.000 0.834 27 E CB -1.397 28.305 29.700 0.003 0.000 0.770 27 E HN 0.804 nan 8.360 nan 0.000 0.459 28 T N -0.161 114.394 114.554 0.002 0.000 2.803 28 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 28 T C 2.027 176.727 174.700 0.001 0.000 1.052 28 T CA 1.652 63.752 62.100 0.001 0.000 1.136 28 T CB -0.386 68.483 68.868 0.001 0.000 0.864 28 T HN 0.224 nan 8.240 nan 0.000 0.467 29 A N 1.782 124.603 122.820 0.001 0.000 2.131 29 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 29 A C 2.345 179.929 177.584 0.001 0.000 1.158 29 A CA 1.559 53.597 52.037 0.001 0.000 0.665 29 A CB -0.654 18.346 19.000 0.001 0.000 0.795 29 A HN 0.659 nan 8.150 nan 0.000 0.460 30 K N -0.579 119.821 120.400 0.001 0.000 2.002 30 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 30 K C 2.221 178.821 176.600 0.001 0.000 1.048 30 K CA 1.702 57.989 56.287 0.001 0.000 0.930 30 K CB -0.191 32.310 32.500 0.001 0.000 0.714 30 K HN 0.300 nan 8.250 nan 0.000 0.438 31 R N 0.829 121.330 120.500 0.000 0.000 2.091 31 R HA -0.028 4.312 4.340 -0.000 0.000 0.238 31 R C 0.669 176.969 176.300 0.000 0.000 1.136 31 R CA 1.092 57.192 56.100 0.000 0.000 0.959 31 R CB -1.065 29.235 30.300 0.000 0.000 0.856 31 R HN 0.147 nan 8.270 nan 0.000 0.437 32 T N 1.140 115.695 114.554 0.000 0.000 2.933 32 T HA 0.245 4.595 4.350 -0.000 0.000 0.306 32 T C 1.173 175.873 174.700 -0.000 0.000 1.045 32 T CA 0.416 62.516 62.100 0.000 0.000 1.143 32 T CB 0.343 69.211 68.868 0.000 0.000 1.003 32 T HN 0.555 nan 8.240 nan 0.000 0.540 33 G N 2.193 110.993 108.800 -0.000 0.000 2.551 33 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.383 33 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.383 33 G C 0.482 175.382 174.900 -0.000 0.000 1.370 33 G CA 0.370 45.470 45.100 -0.000 0.000 0.940 33 G HN 1.774 nan 8.290 nan 0.000 0.524 34 A N -2.251 120.569 122.820 -0.000 0.000 2.474 34 A HA 0.617 4.937 4.320 -0.000 0.000 0.249 34 A C 0.390 177.974 177.584 -0.000 0.000 0.891 34 A CA 1.170 53.206 52.037 -0.000 0.000 1.135 34 A CB 0.453 19.453 19.000 -0.000 0.000 1.191 34 A HN 0.815 nan 8.150 nan 0.000 0.471 35 Q N 0.059 119.859 119.800 -0.000 0.000 2.169 35 Q HA 0.149 4.489 4.340 -0.000 0.000 0.217 35 Q C -0.412 175.588 176.000 -0.000 0.000 0.712 35 Q CA 0.112 55.914 55.803 -0.000 0.000 1.001 35 Q CB 0.901 29.639 28.738 -0.001 0.000 1.361 35 Q HN 0.660 nan 8.270 nan 0.000 0.358 36 V N -1.665 118.249 119.914 -0.000 0.000 3.036 36 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 36 V C 0.145 176.239 176.094 -0.000 0.000 1.070 36 V CA -0.836 61.464 62.300 -0.000 0.000 1.056 36 V CB 1.297 33.120 31.823 0.000 0.000 1.084 36 V HN 0.111 nan 8.190 nan 0.000 0.471 37 R N 0.973 121.474 120.500 0.000 0.000 2.832 37 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 37 R C 0.386 176.687 176.300 0.001 0.000 0.996 37 R CA -0.045 56.055 56.100 0.000 0.000 0.977 37 R CB 1.475 31.776 30.300 0.000 0.000 1.168 37 R HN 1.085 nan 8.270 nan 0.000 0.482 38 G N 1.041 109.841 108.800 0.001 0.000 2.508 38 G HA2 0.387 4.347 3.960 -0.000 0.000 0.278 38 G HA3 0.387 4.347 3.960 -0.000 0.000 0.278 38 G C -2.254 172.647 174.900 0.002 0.000 1.389 38 G CA -0.907 44.194 45.100 0.001 0.000 1.050 38 G HN 0.311 nan 8.290 nan 0.000 0.522 39 P HA 0.346 nan 4.420 nan 0.000 0.295 39 P C -0.492 176.811 177.300 0.005 0.000 1.354 39 P CA -0.235 62.868 63.100 0.007 0.000 0.814 39 P CB 1.064 32.771 31.700 0.011 0.000 0.935 40 I N 7.161 127.735 120.570 0.006 0.000 2.379 40 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 40 I C -1.069 175.054 176.117 0.009 0.000 1.063 40 I CA -1.780 59.522 61.300 0.004 0.000 1.351 40 I CB 1.195 39.197 38.000 0.003 0.000 1.410 40 I HN 0.191 nan 8.210 nan 0.000 0.505 41 P HA 0.079 nan 4.420 nan 0.000 0.239 41 P C 0.455 177.772 177.300 0.029 0.000 1.188 41 P CA 0.153 63.260 63.100 0.012 0.000 0.794 41 P CB 0.587 32.275 31.700 -0.020 0.000 0.937 42 L N -2.039 119.196 121.223 0.019 0.000 0.704 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.358 42 L C -1.804 175.080 176.870 0.024 0.000 1.070 42 L CA -0.376 54.476 54.840 0.020 0.000 1.220 42 L CB -2.218 39.854 42.059 0.022 0.000 0.058 42 L HN 0.046 nan 8.230 nan 0.000 0.131 43 P HA 0.162 nan 4.420 nan 0.000 0.282 43 P C -0.699 176.630 177.300 0.049 0.000 1.286 43 P CA -0.248 62.867 63.100 0.025 0.000 0.777 43 P CB 0.319 32.027 31.700 0.014 0.000 1.184 44 T N 0.536 115.121 114.554 0.051 0.000 2.758 44 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 44 T C 0.062 174.786 174.700 0.041 0.000 0.981 44 T CA -0.437 61.709 62.100 0.076 0.000 0.965 44 T CB 0.372 69.302 68.868 0.104 0.000 0.927 44 T HN 0.204 nan 8.240 nan 0.000 0.448 45 R N 3.160 123.677 120.500 0.030 0.000 2.345 45 R HA 0.293 4.633 4.340 -0.000 0.000 0.331 45 R C -0.348 175.964 176.300 0.021 0.000 1.067 45 R CA -0.119 55.992 56.100 0.018 0.000 0.962 45 R CB -0.150 30.155 30.300 0.009 0.000 0.987 45 R HN 0.338 nan 8.270 nan 0.000 0.451 46 K N 2.401 122.811 120.400 0.016 0.000 2.318 46 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 46 K C -1.135 175.454 176.600 -0.017 0.000 0.942 46 K CA -0.574 55.719 56.287 0.010 0.000 0.808 46 K CB 1.457 33.957 32.500 0.000 0.000 1.189 46 K HN 0.570 nan 8.250 nan 0.000 0.428 47 E N 0.981 121.155 120.200 -0.043 0.000 2.431 47 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 47 E C -1.411 174.990 176.600 -0.332 0.000 0.953 47 E CA -0.845 55.451 56.400 -0.174 0.000 0.810 47 E CB 1.655 31.334 29.700 -0.033 0.000 1.369 47 E HN 0.593 nan 8.360 nan 0.000 0.440 48 R N -0.192 119.816 120.500 -0.821 0.000 3.737 48 R HA 0.411 4.751 4.340 -0.000 0.000 0.240 48 R C -1.605 173.957 176.300 -1.230 0.000 1.044 48 R CA -0.627 55.071 56.100 -0.670 0.000 1.164 48 R CB -0.201 29.922 30.300 -0.295 0.000 1.244 48 R HN 0.290 nan 8.270 nan 0.000 0.537 49 F N 0.521 120.515 119.950 0.073 0.000 2.697 49 F HA 0.811 5.338 4.527 -0.000 0.000 0.386 49 F C 0.126 175.944 175.800 0.030 0.000 1.154 49 F CA -1.053 56.978 58.000 0.051 0.000 1.108 49 F CB 2.077 41.110 39.000 0.055 0.000 1.429 49 F HN 0.521 nan 8.300 nan 0.000 0.509 50 T N 0.760 115.427 114.554 0.190 0.000 3.109 50 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 50 T C -1.222 173.527 174.700 0.081 0.000 1.011 50 T CA -0.820 61.324 62.100 0.074 0.000 1.026 50 T CB 0.992 69.875 68.868 0.025 0.000 1.047 50 T HN 0.661 nan 8.240 nan 0.000 0.448 51 V N 0.743 120.666 119.914 0.016 0.000 2.876 51 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 51 V C -0.229 175.841 176.094 -0.040 0.000 1.085 51 V CA -1.466 60.833 62.300 -0.002 0.000 0.945 51 V CB 1.733 33.556 31.823 -0.001 0.000 1.017 51 V HN 0.814 nan 8.190 nan 0.000 0.428 52 L N 2.816 124.021 121.223 -0.031 0.000 2.499 52 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 52 L C 1.090 177.935 176.870 -0.041 0.000 1.195 52 L CA 0.553 55.373 54.840 -0.034 0.000 0.882 52 L CB 0.256 42.296 42.059 -0.032 0.000 1.133 52 L HN 0.803 nan 8.230 nan 0.000 0.483 53 I N 2.273 122.818 120.570 -0.042 0.000 2.756 53 I HA -0.095 4.075 4.170 -0.000 0.000 0.262 53 I C 0.658 176.760 176.117 -0.024 0.000 1.225 53 I CA 0.916 62.189 61.300 -0.045 0.000 1.472 53 I CB 0.009 37.985 38.000 -0.041 0.000 1.094 53 I HN 0.879 nan 8.210 nan 0.000 0.454 54 S N -1.424 114.269 115.700 -0.011 0.000 2.685 54 S HA 0.524 4.994 4.470 -0.000 0.000 0.282 54 S C -2.053 172.561 174.600 0.024 0.000 1.159 54 S CA -0.898 57.308 58.200 0.010 0.000 0.833 54 S CB 1.379 64.591 63.200 0.020 0.000 1.151 54 S HN -0.136 nan 8.310 nan 0.000 0.485 55 P HA 0.279 nan 4.420 nan 0.000 0.245 55 P C -0.361 177.029 177.300 0.150 0.000 1.203 55 P CA 0.686 63.837 63.100 0.085 0.000 0.792 55 P CB -0.057 31.706 31.700 0.105 0.000 0.997 56 H N -1.175 117.890 119.070 -0.008 0.000 3.068 56 H HA 0.254 4.810 4.556 -0.000 0.000 0.342 56 H C -0.450 174.874 175.328 -0.007 0.000 1.284 56 H CA -0.184 55.860 56.048 -0.006 0.000 1.181 56 H CB 2.792 32.550 29.762 -0.005 0.000 1.898 56 H HN -0.134 nan 8.280 nan 0.000 0.540 57 V N 0.951 120.935 119.914 0.117 0.000 3.734 57 V HA -0.256 3.864 4.120 -0.000 0.000 0.532 57 V C 0.053 176.165 176.094 0.031 0.000 0.682 57 V CA 0.456 62.802 62.300 0.077 0.000 2.093 57 V CB -0.993 30.885 31.823 0.092 0.000 2.495 57 V HN 1.500 nan 8.190 nan 0.000 0.517 58 N N -0.012 118.701 118.700 0.021 0.000 5.555 58 N HA -0.268 4.472 4.740 -0.000 0.000 0.372 58 N C -0.293 175.214 175.510 -0.004 0.000 1.035 58 N CA 1.245 54.299 53.050 0.008 0.000 2.556 58 N CB -0.539 37.952 38.487 0.008 0.000 0.575 58 N HN 1.957 nan 8.380 nan 0.000 0.729 59 K N -0.585 119.812 120.400 -0.006 0.000 2.652 59 K HA 0.230 4.550 4.320 -0.000 0.000 0.169 59 K C -0.521 176.074 176.600 -0.009 0.000 1.238 59 K CA 0.075 56.356 56.287 -0.010 0.000 1.147 59 K CB 0.099 32.592 32.500 -0.012 0.000 0.985 59 K HN 0.480 nan 8.250 nan 0.000 0.508 60 D N 0.351 120.747 120.400 -0.007 0.000 2.350 60 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 60 D C -0.182 176.112 176.300 -0.010 0.000 1.031 60 D CA 0.323 54.319 54.000 -0.007 0.000 0.861 60 D CB 0.832 41.630 40.800 -0.004 0.000 0.926 60 D HN 0.241 nan 8.370 nan 0.000 0.520 61 A N 1.043 123.856 122.820 -0.013 0.000 2.332 61 A HA 0.634 4.954 4.320 -0.000 0.000 0.300 61 A C -0.218 177.351 177.584 -0.026 0.000 1.153 61 A CA -0.616 51.410 52.037 -0.018 0.000 0.764 61 A CB 1.535 20.525 19.000 -0.015 0.000 1.174 61 A HN -0.106 nan 8.150 nan 0.000 0.467 62 R N 1.279 121.758 120.500 -0.035 0.000 2.807 62 R HA 0.377 4.717 4.340 -0.000 0.000 0.276 62 R C -1.429 174.826 176.300 -0.074 0.000 0.979 62 R CA -0.960 55.111 56.100 -0.048 0.000 0.928 62 R CB 2.004 32.283 30.300 -0.034 0.000 1.191 62 R HN 0.770 nan 8.270 nan 0.000 0.471 63 D N 2.454 122.781 120.400 -0.121 0.000 2.351 63 D HA -0.002 4.638 4.640 -0.000 0.000 0.251 63 D C -0.688 175.481 176.300 -0.220 0.000 1.137 63 D CA 0.095 53.965 54.000 -0.216 0.000 0.879 63 D CB 1.003 41.596 40.800 -0.345 0.000 1.181 63 D HN 0.336 nan 8.370 nan 0.000 0.448 64 Q N 2.795 122.487 119.800 -0.180 0.000 2.314 64 Q HA 0.358 4.698 4.340 -0.000 0.000 0.259 64 Q C -1.178 174.796 176.000 -0.044 0.000 0.951 64 Q CA -0.763 54.990 55.803 -0.082 0.000 0.909 64 Q CB 1.113 29.838 28.738 -0.022 0.000 1.236 64 Q HN 0.326 nan 8.270 nan 0.000 0.444 65 Y N 0.774 121.105 120.300 0.052 0.000 2.567 65 Y HA 0.422 4.972 4.550 0.000 0.000 0.333 65 Y C 0.154 176.063 175.900 0.014 0.000 1.106 65 Y CA -1.225 56.907 58.100 0.053 0.000 1.157 65 Y CB 1.867 40.383 38.460 0.094 0.000 1.277 65 Y HN 0.799 nan 8.280 nan 0.000 0.490 66 E N 0.677 120.984 120.200 0.179 0.000 2.445 66 E HA 0.786 5.136 4.350 -0.000 0.000 0.273 66 E C -1.668 174.958 176.600 0.044 0.000 0.961 66 E CA -1.221 55.209 56.400 0.050 0.000 0.807 66 E CB 3.238 32.962 29.700 0.040 0.000 1.362 66 E HN 0.571 nan 8.360 nan 0.000 0.453 67 I N 0.568 121.156 120.570 0.030 0.000 2.426 67 I HA 0.172 4.342 4.170 -0.000 0.000 0.238 67 I C -1.309 174.863 176.117 0.093 0.000 1.375 67 I CA -0.176 61.164 61.300 0.066 0.000 1.312 67 I CB 0.511 38.568 38.000 0.095 0.000 1.702 67 I HN 0.533 nan 8.210 nan 0.000 0.421 68 R N 3.380 123.947 120.500 0.112 0.000 2.738 68 R HA 0.570 4.910 4.340 -0.000 0.000 0.268 68 R C -0.259 176.091 176.300 0.083 0.000 1.062 68 R CA 0.453 56.627 56.100 0.123 0.000 1.158 68 R CB 0.659 31.094 30.300 0.225 0.000 1.046 68 R HN 0.546 nan 8.270 nan 0.000 0.493 69 T N 1.399 115.927 114.554 -0.042 0.000 4.487 69 T HA 0.040 4.390 4.350 -0.000 0.000 0.232 69 T C -0.576 173.971 174.700 -0.255 0.000 0.941 69 T CA -0.647 61.326 62.100 -0.212 0.000 1.315 69 T CB -0.441 68.377 68.868 -0.082 0.000 0.851 69 T HN 0.676 nan 8.240 nan 0.000 0.559 70 H N 0.912 119.988 119.070 0.011 0.000 3.058 70 H HA 0.320 4.876 4.556 -0.000 0.000 0.347 70 H C -0.485 174.830 175.328 -0.022 0.000 1.087 70 H CA -0.313 55.734 56.048 -0.000 0.000 1.375 70 H CB 0.968 30.738 29.762 0.014 0.000 1.312 70 H HN 0.264 nan 8.280 nan 0.000 0.607 71 L N 2.378 123.679 121.223 0.129 0.000 2.492 71 L HA 0.342 4.682 4.340 -0.000 0.000 0.258 71 L C -0.670 176.233 176.870 0.055 0.000 1.028 71 L CA -0.558 54.308 54.840 0.043 0.000 0.900 71 L CB 0.957 43.020 42.059 0.008 0.000 1.191 71 L HN 0.516 nan 8.230 nan 0.000 0.459 72 R N 3.009 123.545 120.500 0.060 0.000 2.577 72 R HA 0.830 5.170 4.340 -0.000 0.000 0.269 72 R C -1.223 175.089 176.300 0.020 0.000 1.084 72 R CA -0.277 55.850 56.100 0.045 0.000 1.163 72 R CB 0.912 31.244 30.300 0.053 0.000 1.100 72 R HN 0.600 nan 8.270 nan 0.000 0.547 73 L N 1.368 122.599 121.223 0.014 0.000 2.611 73 L HA 0.224 4.564 4.340 -0.000 0.000 0.263 73 L C 0.372 177.245 176.870 0.006 0.000 0.969 73 L CA -0.250 54.593 54.840 0.006 0.000 0.894 73 L CB 2.055 44.116 42.059 0.004 0.000 1.229 73 L HN 0.436 nan 8.230 nan 0.000 0.416 74 V N 0.354 120.271 119.914 0.005 0.000 2.229 74 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 74 V C 0.348 176.443 176.094 0.002 0.000 1.042 74 V CA 1.208 63.510 62.300 0.004 0.000 1.000 74 V CB -0.558 31.268 31.823 0.004 0.000 0.637 74 V HN 0.966 nan 8.190 nan 0.000 0.446 75 D N -0.268 120.132 120.400 0.001 0.000 10.873 75 D HA -0.182 4.458 4.640 -0.000 0.000 0.355 75 D C -0.272 176.028 176.300 0.000 0.000 3.125 75 D CA 1.210 55.210 54.000 0.000 0.000 2.637 75 D CB -0.345 40.455 40.800 -0.000 0.000 1.188 75 D HN 0.619 nan 8.370 nan 0.000 0.939 76 I N -3.367 117.203 120.570 -0.000 0.000 3.114 76 I HA 0.192 4.362 4.170 -0.000 0.000 0.326 76 I C 0.180 176.297 176.117 -0.001 0.000 1.510 76 I CA -0.756 60.544 61.300 -0.000 0.000 0.918 76 I CB 0.676 38.676 38.000 -0.001 0.000 1.561 76 I HN 0.082 nan 8.210 nan 0.000 0.565 77 V N 2.233 122.146 119.914 -0.000 0.000 2.814 77 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 77 V C 1.060 177.154 176.094 -0.001 0.000 1.089 77 V CA 0.825 63.125 62.300 -0.001 0.000 1.212 77 V CB 0.214 32.036 31.823 -0.001 0.000 0.912 77 V HN 0.856 nan 8.190 nan 0.000 0.497 78 E N 2.814 123.014 120.200 -0.001 0.000 2.807 78 E HA -0.127 4.223 4.350 -0.000 0.000 0.169 78 E C -2.253 174.347 176.600 -0.001 0.000 1.548 78 E CA -0.508 55.892 56.400 -0.001 0.000 0.697 78 E CB -0.655 29.044 29.700 -0.000 0.000 1.106 78 E HN 0.669 nan 8.360 nan 0.000 0.382 79 P HA -0.169 nan 4.420 nan 0.000 0.267 79 P C -0.119 177.181 177.300 -0.001 0.000 1.145 79 P CA 1.520 64.620 63.100 -0.001 0.000 0.753 79 P CB 0.476 32.176 31.700 -0.001 0.000 0.748 80 T N -1.544 113.010 114.554 -0.000 0.000 2.693 80 T HA 0.338 4.688 4.350 -0.000 0.000 0.278 80 T C 0.792 175.491 174.700 -0.000 0.000 0.994 80 T CA -0.700 61.400 62.100 -0.000 0.000 1.033 80 T CB 1.238 70.106 68.868 -0.000 0.000 1.342 80 T HN 0.372 nan 8.240 nan 0.000 0.538 81 E N 0.105 120.305 120.200 -0.000 0.000 2.502 81 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 81 E C 0.767 177.367 176.600 -0.000 0.000 1.062 81 E CA 0.231 56.631 56.400 -0.000 0.000 0.867 81 E CB -0.103 29.596 29.700 -0.000 0.000 0.888 81 E HN 0.707 nan 8.360 nan 0.000 0.510 82 K N 0.808 121.208 120.400 -0.000 0.000 2.358 82 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 82 K C 1.536 178.136 176.600 -0.000 0.000 1.030 82 K CA 0.608 56.895 56.287 -0.000 0.000 1.097 82 K CB 0.590 33.090 32.500 -0.000 0.000 0.862 82 K HN 0.165 nan 8.250 nan 0.000 0.534 83 T N -1.478 113.076 114.554 -0.000 0.000 2.881 83 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 83 T C 1.994 176.693 174.700 -0.001 0.000 1.068 83 T CA 0.786 62.885 62.100 -0.001 0.000 1.131 83 T CB -0.424 68.443 68.868 -0.001 0.000 0.871 83 T HN -0.115 nan 8.240 nan 0.000 0.479 84 V N 2.303 122.217 119.914 -0.001 0.000 2.407 84 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 84 V C 2.495 178.588 176.094 -0.001 0.000 1.055 84 V CA 1.908 64.208 62.300 -0.001 0.000 1.049 84 V CB -0.791 31.031 31.823 -0.001 0.000 0.662 84 V HN 0.430 nan 8.190 nan 0.000 0.455 85 D N 1.352 121.752 120.400 -0.000 0.000 2.240 85 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 85 D C 2.157 178.457 176.300 -0.000 0.000 1.018 85 D CA 2.067 56.066 54.000 -0.000 0.000 0.887 85 D CB -0.786 40.014 40.800 0.000 0.000 1.087 85 D HN 0.413 nan 8.370 nan 0.000 0.464 86 A N -0.146 122.674 122.820 -0.000 0.000 2.186 86 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 86 A C 2.076 179.660 177.584 -0.001 0.000 1.159 86 A CA 0.852 52.888 52.037 -0.001 0.000 0.680 86 A CB -0.592 18.408 19.000 -0.000 0.000 0.787 86 A HN 0.217 nan 8.150 nan 0.000 0.467 87 L N -1.642 119.580 121.223 -0.002 0.000 2.007 87 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 87 L C 2.413 179.282 176.870 -0.003 0.000 1.073 87 L CA 2.196 57.035 54.840 -0.002 0.000 0.744 87 L CB -0.169 41.889 42.059 -0.002 0.000 0.898 87 L HN 0.431 nan 8.230 nan 0.000 0.435 88 M N -2.834 116.765 119.600 -0.002 0.000 2.312 88 M HA 0.148 4.628 4.480 -0.000 0.000 0.260 88 M C 1.651 177.950 176.300 -0.002 0.000 1.253 88 M CA -0.016 55.283 55.300 -0.002 0.000 1.114 88 M CB 0.510 33.109 32.600 -0.002 0.000 1.660 88 M HN -0.051 nan 8.290 nan 0.000 0.581 89 R N 0.752 121.251 120.500 -0.001 0.000 2.246 89 R HA 0.278 4.618 4.340 -0.000 0.000 0.199 89 R C 1.226 177.525 176.300 -0.000 0.000 0.984 89 R CA 0.765 56.865 56.100 -0.001 0.000 1.015 89 R CB 0.244 30.544 30.300 -0.000 0.000 0.930 89 R HN 0.372 nan 8.270 nan 0.000 0.475 90 L N -0.235 120.988 121.223 -0.000 0.000 3.135 90 L HA 0.294 4.634 4.340 -0.000 0.000 0.279 90 L C -0.511 176.359 176.870 -0.000 0.000 1.200 90 L CA -0.179 54.661 54.840 0.000 0.000 1.016 90 L CB 0.681 42.740 42.059 0.000 0.000 1.391 90 L HN -0.133 nan 8.230 nan 0.000 0.588 91 D N 1.163 121.562 120.400 -0.001 0.000 2.934 91 D HA 0.566 5.206 4.640 -0.000 0.000 0.230 91 D C -0.328 175.970 176.300 -0.003 0.000 1.204 91 D CA -0.287 53.712 54.000 -0.002 0.000 0.873 91 D CB 1.960 42.758 40.800 -0.004 0.000 1.645 91 D HN 0.077 nan 8.370 nan 0.000 0.502 92 L N 0.636 121.857 121.223 -0.003 0.000 3.474 92 L HA 0.589 4.929 4.340 -0.000 0.000 0.376 92 L C -0.507 176.362 176.870 -0.002 0.000 1.298 92 L CA -0.775 54.064 54.840 -0.003 0.000 1.019 92 L CB -0.465 41.594 42.059 -0.001 0.000 1.289 92 L HN 0.307 nan 8.230 nan 0.000 0.578 93 A N 0.446 123.265 122.820 -0.003 0.000 2.386 93 A HA 0.800 5.120 4.320 -0.000 0.000 0.248 93 A C 1.371 178.955 177.584 0.000 0.000 1.082 93 A CA 0.508 52.544 52.037 -0.000 0.000 0.789 93 A CB 1.137 20.136 19.000 -0.002 0.000 1.025 93 A HN 0.637 nan 8.150 nan 0.000 0.490 94 A N 1.551 124.377 122.820 0.010 0.000 1.874 94 A HA 0.272 4.592 4.320 -0.000 0.000 0.214 94 A C 1.909 179.509 177.584 0.026 0.000 1.189 94 A CA 1.596 53.644 52.037 0.019 0.000 0.615 94 A CB -0.865 18.152 19.000 0.028 0.000 0.830 94 A HN 1.396 nan 8.150 nan 0.000 0.443 95 G N -1.010 107.809 108.800 0.032 0.000 3.088 95 G HA2 0.404 4.364 3.960 -0.000 0.000 0.212 95 G HA3 0.404 4.364 3.960 -0.000 0.000 0.212 95 G C -0.067 174.794 174.900 -0.065 0.000 1.173 95 G CA 0.616 45.749 45.100 0.056 0.000 0.779 95 G HN 0.310 nan 8.290 nan 0.000 0.540 96 V N -0.090 119.783 119.914 -0.070 0.000 2.638 96 V HA 0.239 4.359 4.120 -0.000 0.000 0.306 96 V C -0.921 175.121 176.094 -0.086 0.000 1.052 96 V CA -1.392 60.846 62.300 -0.105 0.000 0.885 96 V CB 2.116 33.904 31.823 -0.059 0.000 0.999 96 V HN 0.146 nan 8.190 nan 0.000 0.424 97 D N 2.960 123.294 120.400 -0.109 0.000 2.426 97 D HA 0.174 4.814 4.640 -0.000 0.000 0.261 97 D C -0.270 176.001 176.300 -0.049 0.000 1.245 97 D CA 0.401 54.355 54.000 -0.076 0.000 0.917 97 D CB 0.792 41.541 40.800 -0.084 0.000 1.123 97 D HN 0.331 nan 8.370 nan 0.000 0.508 98 V N 4.301 124.194 119.914 -0.034 0.000 2.432 98 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 98 V C 0.101 176.183 176.094 -0.020 0.000 1.043 98 V CA -0.396 61.891 62.300 -0.023 0.000 0.925 98 V CB 1.215 33.029 31.823 -0.015 0.000 0.985 98 V HN 0.545 nan 8.190 nan 0.000 0.466 99 Q N 4.420 124.210 119.800 -0.017 0.000 2.292 99 Q HA 0.551 4.891 4.340 -0.000 0.000 0.270 99 Q C -0.250 175.744 176.000 -0.010 0.000 1.024 99 Q CA -0.414 55.380 55.803 -0.014 0.000 0.768 99 Q CB 1.663 30.392 28.738 -0.017 0.000 1.250 99 Q HN 0.786 nan 8.270 nan 0.000 0.447 100 I N -0.358 120.207 120.570 -0.008 0.000 3.856 100 I HA 0.498 4.668 4.170 -0.000 0.000 0.330 100 I C -0.414 175.700 176.117 -0.005 0.000 1.546 100 I CA -0.527 60.770 61.300 -0.006 0.000 1.132 100 I CB 1.098 39.095 38.000 -0.005 0.000 1.157 100 I HN 0.189 nan 8.210 nan 0.000 0.440 101 S N 1.964 117.660 115.700 -0.006 0.000 2.554 101 S HA 0.667 5.137 4.470 -0.000 0.000 0.278 101 S C 0.002 174.600 174.600 -0.004 0.000 1.242 101 S CA -0.502 57.695 58.200 -0.005 0.000 1.051 101 S CB 1.941 65.138 63.200 -0.005 0.000 0.986 101 S HN 0.250 nan 8.310 nan 0.000 0.502 102 L N 0.000 121.221 121.223 -0.003 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 102 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502