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 3df1_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 0.000 176.302 176.300 0.003 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 1.738 122.310 120.570 0.004 0.000 2.525 6 I HA 0.418 4.588 4.170 0.000 0.000 0.301 6 I C 0.411 176.531 176.117 0.005 0.000 0.992 6 I CA -1.365 59.938 61.300 0.004 0.000 1.162 6 I CB 1.697 39.699 38.000 0.003 0.000 1.332 6 I HN 0.091 nan 8.210 nan 0.000 0.458 7 R N 5.959 126.462 120.500 0.006 0.000 2.593 7 R HA 0.313 4.653 4.340 0.000 0.000 0.282 7 R C -0.935 175.370 176.300 0.008 0.000 1.300 7 R CA -0.525 55.580 56.100 0.007 0.000 1.221 7 R CB -0.360 29.945 30.300 0.008 0.000 1.157 7 R HN 0.419 nan 8.270 nan 0.000 0.555 8 I N 2.986 123.560 120.570 0.007 0.000 2.213 8 I HA 0.094 4.264 4.170 0.000 0.000 0.295 8 I C 0.580 176.703 176.117 0.011 0.000 1.172 8 I CA 0.209 61.513 61.300 0.007 0.000 1.443 8 I CB -0.271 37.732 38.000 0.006 0.000 1.491 8 I HN 0.117 nan 8.210 nan 0.000 0.652 9 R N 4.731 125.239 120.500 0.013 0.000 2.308 9 R HA 0.670 5.010 4.340 0.000 0.000 0.305 9 R C -0.761 175.550 176.300 0.019 0.000 1.053 9 R CA -0.526 55.585 56.100 0.018 0.000 0.957 9 R CB 1.029 31.341 30.300 0.020 0.000 1.022 9 R HN 0.404 nan 8.270 nan 0.000 0.461 10 L N 3.092 124.331 121.223 0.025 0.000 2.362 10 L HA 0.516 4.856 4.340 0.000 0.000 0.271 10 L C -0.336 176.561 176.870 0.044 0.000 1.002 10 L CA -0.801 54.054 54.840 0.026 0.000 0.818 10 L CB 1.985 44.057 42.059 0.022 0.000 1.298 10 L HN 0.447 nan 8.230 nan 0.000 0.420 11 K N 2.814 123.238 120.400 0.041 0.000 2.656 11 K HA 0.691 5.011 4.320 0.000 0.000 0.241 11 K C -1.173 175.463 176.600 0.061 0.000 0.967 11 K CA -0.351 55.978 56.287 0.069 0.000 0.946 11 K CB 2.270 34.810 32.500 0.068 0.000 1.164 11 K HN 0.649 nan 8.250 nan 0.000 0.459 12 A N 2.784 125.667 122.820 0.106 0.000 2.350 12 A HA 0.587 4.907 4.320 0.000 0.000 0.324 12 A C 0.391 178.129 177.584 0.257 0.000 1.118 12 A CA -0.790 51.303 52.037 0.093 0.000 0.783 12 A CB 0.444 19.485 19.000 0.069 0.000 1.236 12 A HN 0.696 nan 8.150 nan 0.000 0.457 13 F N 0.761 120.728 119.950 0.029 0.000 1.988 13 F HA -0.200 4.327 4.527 0.000 0.000 0.296 13 F C 1.412 177.243 175.800 0.052 0.000 1.178 13 F CA 1.387 59.384 58.000 -0.005 0.000 1.174 13 F CB -0.142 38.857 39.000 -0.002 0.000 0.963 13 F HN 0.825 nan 8.300 nan 0.000 0.489 14 D N -0.537 120.074 120.400 0.351 0.000 2.357 14 D HA -0.081 4.559 4.640 0.000 0.000 0.242 14 D C 0.984 177.553 176.300 0.448 0.000 1.153 14 D CA -0.104 54.109 54.000 0.355 0.000 0.918 14 D CB 0.039 40.970 40.800 0.219 0.000 1.181 14 D HN 0.329 nan 8.370 nan 0.000 0.435 15 H N 1.333 120.583 119.070 0.300 0.000 2.470 15 H HA 0.017 4.573 4.556 0.000 0.000 0.289 15 H C 1.341 176.677 175.328 0.012 0.000 1.033 15 H CA 0.855 56.897 56.048 -0.010 0.000 1.331 15 H CB 0.021 29.603 29.762 -0.300 0.000 1.414 15 H HN 0.407 nan 8.280 nan 0.000 0.545 16 R N 0.652 120.779 120.500 -0.623 0.000 2.097 16 R HA -0.083 4.257 4.340 0.000 0.000 0.236 16 R C 2.947 179.103 176.300 -0.241 0.000 1.135 16 R CA 1.700 57.476 56.100 -0.541 0.000 0.934 16 R CB -0.456 29.706 30.300 -0.229 0.000 0.846 16 R HN 0.226 nan 8.270 nan 0.000 0.431 17 L N 0.173 121.336 121.223 -0.101 0.000 1.956 17 L HA -0.250 4.090 4.340 0.000 0.000 0.216 17 L C 2.481 179.328 176.870 -0.039 0.000 1.073 17 L CA 1.319 56.130 54.840 -0.048 0.000 0.762 17 L CB -0.444 41.610 42.059 -0.008 0.000 0.889 17 L HN 0.217 nan 8.230 nan 0.000 0.433 18 I N 0.370 120.940 120.570 -0.001 0.000 2.236 18 I HA -0.367 3.803 4.170 0.000 0.000 0.249 18 I C 1.885 177.994 176.117 -0.013 0.000 1.102 18 I CA 1.766 63.078 61.300 0.021 0.000 1.365 18 I CB -0.385 37.670 38.000 0.092 0.000 1.051 18 I HN 0.285 nan 8.210 nan 0.000 0.420 19 D N -0.304 120.060 120.400 -0.061 0.000 2.178 19 D HA -0.173 4.467 4.640 0.000 0.000 0.202 19 D C 2.234 178.507 176.300 -0.045 0.000 0.974 19 D CA 1.070 55.036 54.000 -0.057 0.000 0.841 19 D CB -0.103 40.634 40.800 -0.105 0.000 0.953 19 D HN 0.532 nan 8.370 nan 0.000 0.478 20 Q N 0.002 119.768 119.800 -0.055 0.000 2.062 20 Q HA 0.045 4.385 4.340 0.000 0.000 0.196 20 Q C 2.266 178.252 176.000 -0.024 0.000 0.967 20 Q CA 0.991 56.771 55.803 -0.039 0.000 0.832 20 Q CB -0.083 28.629 28.738 -0.044 0.000 0.899 20 Q HN 0.186 nan 8.270 nan 0.000 0.442 21 A N 1.320 124.127 122.820 -0.022 0.000 1.896 21 A HA -0.309 4.011 4.320 0.000 0.000 0.220 21 A C 2.358 179.937 177.584 -0.008 0.000 1.206 21 A CA 2.589 54.617 52.037 -0.013 0.000 0.647 21 A CB -1.448 17.546 19.000 -0.009 0.000 0.828 21 A HN 0.591 nan 8.150 nan 0.000 0.455 22 T N -1.804 112.747 114.554 -0.005 0.000 2.643 22 T HA 0.014 4.364 4.350 0.000 0.000 0.264 22 T C 2.047 176.745 174.700 -0.004 0.000 1.045 22 T CA 2.086 64.185 62.100 -0.001 0.000 1.155 22 T CB -1.008 67.862 68.868 0.003 0.000 0.863 22 T HN 0.827 nan 8.240 nan 0.000 0.420 23 A N 1.758 124.574 122.820 -0.007 0.000 1.927 23 A HA -0.198 4.122 4.320 0.000 0.000 0.220 23 A C 2.310 179.890 177.584 -0.007 0.000 1.185 23 A CA 2.300 54.333 52.037 -0.007 0.000 0.639 23 A CB -1.003 17.990 19.000 -0.011 0.000 0.820 23 A HN 0.582 nan 8.150 nan 0.000 0.451 24 E N -0.071 120.124 120.200 -0.009 0.000 2.047 24 E HA -0.093 4.257 4.350 0.000 0.000 0.191 24 E C 1.800 178.396 176.600 -0.006 0.000 0.987 24 E CA 1.304 57.699 56.400 -0.009 0.000 0.799 24 E CB -0.312 29.381 29.700 -0.011 0.000 0.752 24 E HN 0.656 nan 8.360 nan 0.000 0.449 25 I N -0.422 120.145 120.570 -0.005 0.000 2.226 25 I HA -0.248 3.922 4.170 0.000 0.000 0.245 25 I C 2.125 178.240 176.117 -0.002 0.000 1.100 25 I CA 0.732 62.030 61.300 -0.003 0.000 1.374 25 I CB -0.194 37.804 38.000 -0.002 0.000 1.057 25 I HN 0.030 nan 8.210 nan 0.000 0.413 26 V N 0.538 120.451 119.914 -0.002 0.000 2.358 26 V HA -0.247 3.873 4.120 0.000 0.000 0.246 26 V C 2.308 178.401 176.094 -0.001 0.000 1.047 26 V CA 1.698 63.998 62.300 -0.001 0.000 1.035 26 V CB -0.650 31.173 31.823 0.000 0.000 0.658 26 V HN 0.403 nan 8.190 nan 0.000 0.452 27 E N 0.559 120.758 120.200 -0.002 0.000 2.035 27 E HA -0.286 4.064 4.350 0.000 0.000 0.204 27 E C 2.380 178.979 176.600 -0.002 0.000 1.025 27 E CA 2.533 58.931 56.400 -0.003 0.000 0.835 27 E CB -0.387 29.311 29.700 -0.004 0.000 0.764 27 E HN 0.828 nan 8.360 nan 0.000 0.457 28 T N -0.694 113.859 114.554 -0.003 0.000 2.668 28 T HA -0.095 4.255 4.350 0.000 0.000 0.262 28 T C 2.140 176.839 174.700 -0.002 0.000 1.045 28 T CA 1.359 63.457 62.100 -0.003 0.000 1.152 28 T CB -0.602 68.264 68.868 -0.003 0.000 0.864 28 T HN 0.200 nan 8.240 nan 0.000 0.419 29 A N 2.374 125.193 122.820 -0.001 0.000 1.927 29 A HA -0.202 4.118 4.320 0.000 0.000 0.220 29 A C 2.482 180.066 177.584 -0.000 0.000 1.185 29 A CA 2.072 54.109 52.037 -0.001 0.000 0.639 29 A CB -0.749 18.250 19.000 -0.000 0.000 0.820 29 A HN 0.524 nan 8.150 nan 0.000 0.451 30 K N -0.484 119.916 120.400 -0.000 0.000 2.097 30 K HA -0.143 4.177 4.320 0.000 0.000 0.206 30 K C 1.790 178.390 176.600 -0.000 0.000 1.049 30 K CA 1.460 57.747 56.287 0.000 0.000 0.933 30 K CB -0.199 32.301 32.500 0.000 0.000 0.717 30 K HN 0.789 nan 8.250 nan 0.000 0.442 31 R N 0.743 121.243 120.500 -0.001 0.000 2.423 31 R HA 0.036 4.376 4.340 0.000 0.000 0.248 31 R C 0.060 176.359 176.300 -0.001 0.000 1.019 31 R CA 0.384 56.484 56.100 -0.001 0.000 1.119 31 R CB -0.003 30.296 30.300 -0.001 0.000 1.176 31 R HN -0.189 nan 8.270 nan 0.000 0.526 32 T N -0.837 113.717 114.554 -0.001 0.000 3.233 32 T HA 0.359 4.709 4.350 0.000 0.000 0.324 32 T C 0.699 175.399 174.700 -0.000 0.000 0.992 32 T CA 0.311 62.411 62.100 -0.001 0.000 1.414 32 T CB 0.479 69.346 68.868 -0.001 0.000 0.935 32 T HN 0.502 nan 8.240 nan 0.000 0.544 33 G N 3.473 112.273 108.800 -0.000 0.000 5.359 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.333 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.333 33 G C 0.897 175.797 174.900 0.000 0.000 1.365 33 G CA 0.225 45.325 45.100 0.000 0.000 1.008 33 G HN 1.794 nan 8.290 nan 0.000 0.816 34 A N 0.995 123.815 122.820 0.001 0.000 2.583 34 A HA 0.444 4.764 4.320 0.000 0.000 0.231 34 A C 1.375 178.960 177.584 0.001 0.000 1.065 34 A CA 1.968 54.006 52.037 0.001 0.000 0.760 34 A CB 0.050 19.051 19.000 0.001 0.000 1.001 34 A HN 1.583 nan 8.150 nan 0.000 0.509 35 Q N 0.623 120.424 119.800 0.001 0.000 2.189 35 Q HA 0.447 4.787 4.340 0.000 0.000 0.223 35 Q C -0.277 175.724 176.000 0.002 0.000 0.828 35 Q CA 0.277 56.081 55.803 0.002 0.000 0.967 35 Q CB -0.086 28.653 28.738 0.002 0.000 1.139 35 Q HN 0.985 nan 8.270 nan 0.000 0.497 36 V N 1.340 121.255 119.914 0.002 0.000 3.627 36 V HA -0.250 3.870 4.120 0.000 0.000 0.518 36 V C 0.485 176.581 176.094 0.004 0.000 0.682 36 V CA 0.856 63.158 62.300 0.003 0.000 2.073 36 V CB -0.509 31.315 31.823 0.003 0.000 2.489 36 V HN 0.559 nan 8.190 nan 0.000 0.513 37 R N 2.259 122.762 120.500 0.004 0.000 2.325 37 R HA 0.428 4.768 4.340 0.000 0.000 0.214 37 R C 0.799 177.103 176.300 0.005 0.000 0.961 37 R CA 1.414 57.517 56.100 0.005 0.000 1.086 37 R CB -0.328 29.975 30.300 0.005 0.000 1.037 37 R HN 2.444 nan 8.270 nan 0.000 0.493 38 G N 0.716 109.519 108.800 0.005 0.000 2.879 38 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 38 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 38 G C -2.702 172.202 174.900 0.007 0.000 1.115 38 G CA -0.602 44.501 45.100 0.006 0.000 0.770 38 G HN 0.116 nan 8.290 nan 0.000 0.601 39 P HA 0.355 nan 4.420 nan 0.000 0.274 39 P C 0.232 177.539 177.300 0.012 0.000 1.291 39 P CA 0.101 63.207 63.100 0.010 0.000 0.815 39 P CB 0.272 31.977 31.700 0.008 0.000 0.897 40 I N 6.984 127.562 120.570 0.014 0.000 2.385 40 I HA 0.248 4.418 4.170 0.000 0.000 0.294 40 I C -0.987 175.143 176.117 0.022 0.000 0.988 40 I CA -2.708 58.602 61.300 0.016 0.000 1.265 40 I CB 2.092 40.101 38.000 0.016 0.000 1.388 40 I HN 0.145 nan 8.210 nan 0.000 0.480 41 P HA 0.038 nan 4.420 nan 0.000 0.215 41 P C -0.131 177.195 177.300 0.043 0.000 1.160 41 P CA 0.518 63.637 63.100 0.032 0.000 0.869 41 P CB 0.624 32.339 31.700 0.024 0.000 0.782 42 L N -1.085 120.159 121.223 0.035 0.000 0.626 42 L HA -0.088 4.252 4.340 0.000 0.000 0.357 42 L C -2.290 174.608 176.870 0.048 0.000 1.004 42 L CA -0.161 54.702 54.840 0.037 0.000 1.223 42 L CB -2.416 39.666 42.059 0.039 0.000 0.120 42 L HN 0.191 nan 8.230 nan 0.000 0.114 43 P HA 0.095 nan 4.420 nan 0.000 0.263 43 P C -0.280 177.053 177.300 0.055 0.000 1.195 43 P CA 0.016 63.142 63.100 0.044 0.000 0.762 43 P CB 0.522 32.239 31.700 0.028 0.000 0.799 44 T N 4.407 119.006 114.554 0.075 0.000 2.910 44 T HA 0.265 4.615 4.350 0.000 0.000 0.293 44 T C 0.576 175.296 174.700 0.033 0.000 1.015 44 T CA -0.463 61.682 62.100 0.076 0.000 1.094 44 T CB 0.565 69.515 68.868 0.137 0.000 0.968 44 T HN 0.256 nan 8.240 nan 0.000 0.521 45 R N 2.597 123.105 120.500 0.013 0.000 2.338 45 R HA 0.322 4.662 4.340 0.000 0.000 0.317 45 R C -0.091 176.190 176.300 -0.032 0.000 0.968 45 R CA -0.690 55.407 56.100 -0.006 0.000 0.849 45 R CB 1.452 31.752 30.300 -0.001 0.000 1.128 45 R HN 0.648 nan 8.270 nan 0.000 0.448 46 K N 1.555 121.931 120.400 -0.040 0.000 2.425 46 K HA 0.339 4.659 4.320 0.000 0.000 0.259 46 K C -0.780 175.777 176.600 -0.072 0.000 0.978 46 K CA -0.866 55.388 56.287 -0.057 0.000 0.883 46 K CB 1.704 34.177 32.500 -0.044 0.000 1.110 46 K HN 0.169 nan 8.250 nan 0.000 0.436 47 E N 3.387 123.542 120.200 -0.075 0.000 1.941 47 E HA 0.161 4.511 4.350 0.000 0.000 0.275 47 E C -0.396 176.072 176.600 -0.221 0.000 1.113 47 E CA -0.159 56.143 56.400 -0.164 0.000 0.878 47 E CB 0.551 30.187 29.700 -0.107 0.000 1.070 47 E HN 0.355 nan 8.360 nan 0.000 0.399 48 R N 1.671 122.012 120.500 -0.264 0.000 2.652 48 R HA 0.476 4.816 4.340 0.000 0.000 0.271 48 R C -0.386 175.637 176.300 -0.460 0.000 1.129 48 R CA -0.074 55.926 56.100 -0.166 0.000 1.200 48 R CB 0.579 30.817 30.300 -0.103 0.000 1.146 48 R HN 0.330 nan 8.270 nan 0.000 0.581 49 F N -1.183 118.772 119.950 0.008 0.000 2.588 49 F HA 0.244 4.771 4.527 0.000 0.000 0.314 49 F C -0.269 175.474 175.800 -0.096 0.000 1.134 49 F CA -0.616 57.381 58.000 -0.005 0.000 0.961 49 F CB 2.473 41.520 39.000 0.080 0.000 1.239 49 F HN 0.278 nan 8.300 nan 0.000 0.448 50 T N 2.796 117.386 114.554 0.061 0.000 2.855 50 T HA 0.757 5.107 4.350 0.000 0.000 0.281 50 T C -1.354 173.317 174.700 -0.049 0.000 1.007 50 T CA -0.767 61.303 62.100 -0.050 0.000 1.009 50 T CB 1.913 70.753 68.868 -0.047 0.000 0.983 50 T HN 0.578 nan 8.240 nan 0.000 0.455 51 V N 3.711 123.549 119.914 -0.127 0.000 2.903 51 V HA 0.352 4.472 4.120 0.000 0.000 0.289 51 V C -1.760 174.277 176.094 -0.095 0.000 1.355 51 V CA -1.072 61.175 62.300 -0.089 0.000 0.953 51 V CB 1.344 33.122 31.823 -0.075 0.000 1.102 51 V HN 0.750 nan 8.190 nan 0.000 0.435 52 L N 6.502 127.696 121.223 -0.048 0.000 2.559 52 L HA 0.227 4.567 4.340 0.000 0.000 0.274 52 L C 1.427 178.282 176.870 -0.026 0.000 1.205 52 L CA 1.213 56.031 54.840 -0.037 0.000 0.907 52 L CB 0.267 42.313 42.059 -0.022 0.000 1.153 52 L HN 0.792 nan 8.230 nan 0.000 0.490 53 I N 0.821 121.375 120.570 -0.026 0.000 2.353 53 I HA -0.084 4.086 4.170 0.000 0.000 0.248 53 I C 1.317 177.443 176.117 0.016 0.000 1.119 53 I CA 0.569 61.868 61.300 -0.001 0.000 1.417 53 I CB 0.349 38.348 38.000 -0.002 0.000 1.078 53 I HN 0.672 nan 8.210 nan 0.000 0.421 54 S N 2.234 117.941 115.700 0.011 0.000 2.525 54 S HA 0.396 4.866 4.470 0.000 0.000 0.278 54 S C -2.297 172.323 174.600 0.033 0.000 1.234 54 S CA -1.538 56.676 58.200 0.024 0.000 1.058 54 S CB 0.830 64.042 63.200 0.021 0.000 0.983 54 S HN 0.133 nan 8.310 nan 0.000 0.495 55 P HA 0.234 nan 4.420 nan 0.000 0.281 55 P C -0.713 176.675 177.300 0.146 0.000 1.252 55 P CA 0.291 63.435 63.100 0.075 0.000 0.778 55 P CB 0.092 31.829 31.700 0.063 0.000 0.895 56 H N 0.995 120.067 119.070 0.003 0.000 4.195 56 H HA -0.162 4.394 4.556 0.000 0.000 0.278 56 H C 0.056 175.385 175.328 0.001 0.000 0.655 56 H CA 0.805 56.854 56.048 0.002 0.000 0.780 56 H CB -1.020 28.744 29.762 0.002 0.000 1.212 56 H HN 0.451 nan 8.280 nan 0.000 0.312 57 V N 4.192 123.846 119.914 -0.433 0.000 3.899 57 V HA -0.369 3.751 4.120 0.000 0.000 0.553 57 V C 0.400 176.429 176.094 -0.107 0.000 0.722 57 V CA 1.402 63.532 62.300 -0.283 0.000 2.125 57 V CB -0.232 31.424 31.823 -0.280 0.000 2.498 57 V HN 1.705 nan 8.190 nan 0.000 0.525 58 N N -0.225 118.430 118.700 -0.074 0.000 2.531 58 N HA -0.164 4.576 4.740 0.000 0.000 0.279 58 N C 0.403 175.889 175.510 -0.039 0.000 1.267 58 N CA 1.299 54.326 53.050 -0.039 0.000 0.663 58 N CB -0.603 37.874 38.487 -0.017 0.000 0.886 58 N HN 0.926 nan 8.380 nan 0.000 0.544 59 K N -0.740 119.636 120.400 -0.041 0.000 2.166 59 K HA 0.114 4.434 4.320 0.000 0.000 0.201 59 K C 0.750 177.331 176.600 -0.032 0.000 1.052 59 K CA 0.560 56.824 56.287 -0.038 0.000 0.969 59 K CB 0.255 32.732 32.500 -0.038 0.000 0.761 59 K HN 0.002 nan 8.250 nan 0.000 0.459 60 D N 1.052 121.436 120.400 -0.028 0.000 2.390 60 D HA 0.050 4.691 4.640 0.000 0.000 0.235 60 D C 1.075 177.361 176.300 -0.023 0.000 1.040 60 D CA 0.633 54.618 54.000 -0.024 0.000 0.923 60 D CB 0.382 41.170 40.800 -0.019 0.000 0.886 60 D HN 0.455 nan 8.370 nan 0.000 0.532 61 A N 0.284 123.089 122.820 -0.025 0.000 2.070 61 A HA 0.153 4.473 4.320 0.000 0.000 0.221 61 A C 0.945 178.507 177.584 -0.036 0.000 1.603 61 A CA 0.338 52.360 52.037 -0.024 0.000 0.639 61 A CB 0.306 19.295 19.000 -0.018 0.000 1.235 61 A HN 0.071 nan 8.150 nan 0.000 0.518 62 R N -0.985 119.488 120.500 -0.045 0.000 3.724 62 R HA -0.166 4.174 4.340 0.000 0.000 0.538 62 R C -1.342 174.897 176.300 -0.101 0.000 0.241 62 R CA 1.305 57.362 56.100 -0.072 0.000 1.673 62 R CB -1.379 28.880 30.300 -0.069 0.000 1.001 62 R HN 0.729 nan 8.270 nan 0.000 0.567 63 D N -0.249 120.043 120.400 -0.179 0.000 2.836 63 D HA 0.173 4.813 4.640 0.000 0.000 0.215 63 D C -1.349 174.704 176.300 -0.412 0.000 1.255 63 D CA -0.362 53.482 54.000 -0.259 0.000 0.822 63 D CB 0.992 41.617 40.800 -0.291 0.000 1.656 63 D HN 0.215 nan 8.370 nan 0.000 0.511 64 Q N 2.670 122.314 119.800 -0.260 0.000 2.314 64 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 64 Q C -0.711 175.277 176.000 -0.021 0.000 0.951 64 Q CA -0.256 55.447 55.803 -0.166 0.000 0.909 64 Q CB 1.464 30.173 28.738 -0.049 0.000 1.236 64 Q HN 0.528 nan 8.270 nan 0.000 0.444 65 Y N 0.690 121.049 120.300 0.098 0.000 2.602 65 Y HA 0.507 5.057 4.550 0.000 0.000 0.330 65 Y C 0.552 176.546 175.900 0.157 0.000 1.114 65 Y CA -1.050 57.110 58.100 0.100 0.000 1.182 65 Y CB 2.051 40.557 38.460 0.075 0.000 1.305 65 Y HN 0.549 nan 8.280 nan 0.000 0.502 66 E N 0.361 120.741 120.200 0.299 0.000 2.400 66 E HA 0.469 4.819 4.350 0.000 0.000 0.285 66 E C -2.259 174.386 176.600 0.075 0.000 1.005 66 E CA -0.703 55.817 56.400 0.199 0.000 0.816 66 E CB 1.640 31.395 29.700 0.092 0.000 1.220 66 E HN 0.573 nan 8.360 nan 0.000 0.426 67 I N 1.868 122.460 120.570 0.037 0.000 2.433 67 I HA 0.452 4.622 4.170 0.000 0.000 0.292 67 I C -0.365 175.640 176.117 -0.186 0.000 1.001 67 I CA -0.963 60.246 61.300 -0.151 0.000 1.119 67 I CB 1.872 39.750 38.000 -0.203 0.000 1.289 67 I HN 0.413 nan 8.210 nan 0.000 0.438 68 R N 3.981 124.314 120.500 -0.278 0.000 2.352 68 R HA 0.321 4.661 4.340 0.000 0.000 0.304 68 R C -0.923 175.126 176.300 -0.418 0.000 1.104 68 R CA -0.532 55.384 56.100 -0.307 0.000 0.991 68 R CB 1.190 31.312 30.300 -0.297 0.000 1.140 68 R HN 0.520 nan 8.270 nan 0.000 0.540 69 T N 2.562 116.975 114.554 -0.235 0.000 2.992 69 T HA 0.155 4.505 4.350 0.000 0.000 0.299 69 T C 0.222 174.907 174.700 -0.026 0.000 1.027 69 T CA -0.625 61.456 62.100 -0.031 0.000 1.001 69 T CB -0.043 68.891 68.868 0.111 0.000 1.005 69 T HN 0.298 nan 8.240 nan 0.000 0.599 70 H N 3.056 122.209 119.070 0.138 0.000 2.707 70 H HA 0.480 5.036 4.556 0.000 0.000 0.359 70 H C 0.519 175.903 175.328 0.092 0.000 1.113 70 H CA -0.505 55.607 56.048 0.105 0.000 1.422 70 H CB 0.799 30.632 29.762 0.118 0.000 1.443 70 H HN 0.637 nan 8.280 nan 0.000 0.591 71 L N -0.084 121.261 121.223 0.203 0.000 2.403 71 L HA 0.799 5.139 4.340 0.000 0.000 0.253 71 L C -0.981 175.943 176.870 0.090 0.000 1.045 71 L CA -1.233 53.680 54.840 0.122 0.000 0.845 71 L CB 2.528 44.641 42.059 0.091 0.000 1.447 71 L HN 0.272 nan 8.230 nan 0.000 0.411 72 R N 1.479 122.017 120.500 0.062 0.000 2.626 72 R HA 0.389 4.729 4.340 0.000 0.000 0.274 72 R C 0.005 176.324 176.300 0.033 0.000 1.031 72 R CA -0.734 55.392 56.100 0.044 0.000 0.898 72 R CB 2.220 32.541 30.300 0.036 0.000 1.222 72 R HN 0.809 nan 8.270 nan 0.000 0.455 73 L N 1.919 123.158 121.223 0.027 0.000 2.084 73 L HA -0.035 4.305 4.340 0.000 0.000 0.202 73 L C 0.995 177.875 176.870 0.016 0.000 1.074 73 L CA 1.860 56.713 54.840 0.021 0.000 0.757 73 L CB -0.309 41.761 42.059 0.019 0.000 0.918 73 L HN 0.553 nan 8.230 nan 0.000 0.444 74 V N -0.556 119.366 119.914 0.014 0.000 0.678 74 V HA -0.400 3.720 4.120 0.000 0.000 0.092 74 V C 0.519 176.618 176.094 0.009 0.000 0.982 74 V CA 1.648 63.954 62.300 0.010 0.000 3.140 74 V CB -1.511 30.317 31.823 0.009 0.000 0.304 74 V HN 0.875 nan 8.190 nan 0.000 0.269 75 D N 0.819 121.224 120.400 0.008 0.000 5.864 75 D HA -0.156 4.484 4.640 0.000 0.000 0.244 75 D C -0.687 175.616 176.300 0.005 0.000 1.511 75 D CA 0.964 54.968 54.000 0.007 0.000 1.451 75 D CB -0.249 40.555 40.800 0.008 0.000 0.732 75 D HN 1.205 nan 8.370 nan 0.000 0.394 76 I N 0.748 121.320 120.570 0.004 0.000 2.577 76 I HA 0.617 4.787 4.170 0.000 0.000 0.300 76 I C 0.460 176.579 176.117 0.003 0.000 0.990 76 I CA -0.719 60.584 61.300 0.003 0.000 1.283 76 I CB 1.465 39.467 38.000 0.002 0.000 1.411 76 I HN 0.170 nan 8.210 nan 0.000 0.515 77 V N 0.943 120.859 119.914 0.003 0.000 2.715 77 V HA 0.670 4.790 4.120 0.000 0.000 0.310 77 V C -0.298 175.797 176.094 0.002 0.000 1.054 77 V CA -1.012 61.290 62.300 0.003 0.000 0.928 77 V CB 0.883 32.708 31.823 0.003 0.000 1.007 77 V HN 0.876 nan 8.190 nan 0.000 0.437 78 E N 0.159 120.360 120.200 0.002 0.000 2.320 78 E HA -0.141 4.209 4.350 0.000 0.000 0.234 78 E C -2.230 174.370 176.600 0.001 0.000 1.183 78 E CA 0.739 57.139 56.400 0.001 0.000 0.713 78 E CB -1.906 27.795 29.700 0.001 0.000 1.226 78 E HN 0.820 nan 8.360 nan 0.000 0.382 79 P HA 0.031 nan 4.420 nan 0.000 0.271 79 P C -0.118 177.182 177.300 0.001 0.000 1.233 79 P CA 0.083 63.184 63.100 0.001 0.000 0.789 79 P CB 0.929 32.629 31.700 0.001 0.000 0.951 80 T N -0.229 114.325 114.554 0.000 0.000 2.906 80 T HA 0.115 4.465 4.350 0.000 0.000 0.295 80 T C 1.058 175.758 174.700 -0.000 0.000 1.075 80 T CA -0.523 61.577 62.100 0.000 0.000 1.005 80 T CB 1.870 70.737 68.868 -0.000 0.000 1.136 80 T HN 0.498 nan 8.240 nan 0.000 0.498 81 E N 1.725 121.925 120.200 -0.000 0.000 2.058 81 E HA -0.243 4.107 4.350 0.000 0.000 0.194 81 E C 1.608 178.207 176.600 -0.001 0.000 0.997 81 E CA 1.786 58.186 56.400 -0.000 0.000 0.801 81 E CB -0.008 29.692 29.700 -0.000 0.000 0.746 81 E HN 0.708 nan 8.360 nan 0.000 0.450 82 K N -0.360 120.040 120.400 -0.001 0.000 2.155 82 K HA 0.024 4.344 4.320 0.000 0.000 0.203 82 K C 2.192 178.791 176.600 -0.001 0.000 1.052 82 K CA 1.541 57.827 56.287 -0.001 0.000 0.948 82 K CB -0.461 32.038 32.500 -0.001 0.000 0.728 82 K HN -0.084 nan 8.250 nan 0.000 0.448 83 T N 1.479 116.032 114.554 -0.001 0.000 2.759 83 T HA -0.112 4.238 4.350 0.000 0.000 0.269 83 T C 2.016 176.715 174.700 -0.001 0.000 1.042 83 T CA 1.532 63.632 62.100 -0.001 0.000 1.140 83 T CB -0.390 68.478 68.868 -0.001 0.000 0.864 83 T HN 0.052 nan 8.240 nan 0.000 0.455 84 V N 2.595 122.509 119.914 -0.001 0.000 2.392 84 V HA -0.192 3.928 4.120 0.000 0.000 0.249 84 V C 2.308 178.401 176.094 -0.002 0.000 1.059 84 V CA 1.709 64.008 62.300 -0.001 0.000 1.051 84 V CB -0.674 31.148 31.823 -0.001 0.000 0.658 84 V HN 0.499 nan 8.190 nan 0.000 0.455 85 D N 1.239 121.638 120.400 -0.002 0.000 2.182 85 D HA -0.148 4.492 4.640 0.000 0.000 0.201 85 D C 2.130 178.428 176.300 -0.003 0.000 0.986 85 D CA 1.556 55.555 54.000 -0.002 0.000 0.847 85 D CB -0.325 40.473 40.800 -0.002 0.000 0.942 85 D HN 0.506 nan 8.370 nan 0.000 0.467 86 A N 0.633 123.451 122.820 -0.003 0.000 2.234 86 A HA -0.107 4.213 4.320 0.000 0.000 0.216 86 A C 1.965 179.547 177.584 -0.004 0.000 1.167 86 A CA 0.700 52.736 52.037 -0.003 0.000 0.698 86 A CB -0.305 18.694 19.000 -0.003 0.000 0.779 86 A HN 0.142 nan 8.150 nan 0.000 0.475 87 L N -2.348 118.873 121.223 -0.004 0.000 2.408 87 L HA 0.145 4.485 4.340 0.000 0.000 0.215 87 L C 1.732 178.598 176.870 -0.005 0.000 1.081 87 L CA 0.925 55.762 54.840 -0.004 0.000 0.840 87 L CB -0.898 41.159 42.059 -0.003 0.000 1.002 87 L HN 0.330 nan 8.230 nan 0.000 0.468 88 M N -0.805 118.792 119.600 -0.005 0.000 2.618 88 M HA 0.047 4.527 4.480 0.000 0.000 0.240 88 M C 1.186 177.482 176.300 -0.006 0.000 1.123 88 M CA 0.969 56.266 55.300 -0.005 0.000 1.060 88 M CB -0.197 32.401 32.600 -0.004 0.000 1.535 88 M HN 0.018 nan 8.290 nan 0.000 0.507 89 R N -0.759 119.737 120.500 -0.006 0.000 2.629 89 R HA 0.422 4.762 4.340 0.000 0.000 0.408 89 R C -0.811 175.485 176.300 -0.007 0.000 1.057 89 R CA -0.131 55.965 56.100 -0.006 0.000 1.119 89 R CB 0.872 31.169 30.300 -0.005 0.000 1.403 89 R HN 0.087 nan 8.270 nan 0.000 0.576 90 L N 2.060 123.278 121.223 -0.008 0.000 2.490 90 L HA 0.272 4.612 4.340 0.000 0.000 0.261 90 L C -1.893 174.971 176.870 -0.010 0.000 1.232 90 L CA -0.280 54.555 54.840 -0.009 0.000 0.892 90 L CB 1.210 43.264 42.059 -0.007 0.000 1.085 90 L HN 0.126 nan 8.230 nan 0.000 0.491 91 D N 3.321 123.714 120.400 -0.012 0.000 3.250 91 D HA 0.219 4.859 4.640 0.000 0.000 0.252 91 D C -0.547 175.743 176.300 -0.018 0.000 1.342 91 D CA -0.445 53.547 54.000 -0.014 0.000 0.807 91 D CB 0.046 40.838 40.800 -0.013 0.000 1.449 91 D HN 0.063 nan 8.370 nan 0.000 0.610 92 L N 0.711 121.923 121.223 -0.019 0.000 2.891 92 L HA 0.871 5.211 4.340 0.000 0.000 0.216 92 L C 0.894 177.748 176.870 -0.027 0.000 1.209 92 L CA -0.437 54.390 54.840 -0.021 0.000 0.957 92 L CB -0.593 41.454 42.059 -0.019 0.000 1.876 92 L HN 0.640 nan 8.230 nan 0.000 0.532 93 A N -0.433 122.369 122.820 -0.030 0.000 1.524 93 A HA -0.031 4.289 4.320 0.000 0.000 0.196 93 A C 1.147 178.702 177.584 -0.049 0.000 1.263 93 A CA 0.596 52.611 52.037 -0.037 0.000 0.624 93 A CB -1.557 17.422 19.000 -0.036 0.000 1.151 93 A HN 1.103 nan 8.150 nan 0.000 0.179 94 A N 2.704 125.493 122.820 -0.053 0.000 2.019 94 A HA 0.218 4.538 4.320 0.000 0.000 0.219 94 A C 2.476 179.999 177.584 -0.102 0.000 1.164 94 A CA 2.410 54.408 52.037 -0.066 0.000 0.644 94 A CB -0.808 18.157 19.000 -0.059 0.000 0.805 94 A HN 2.389 nan 8.150 nan 0.000 0.449 95 G N 0.054 108.785 108.800 -0.115 0.000 2.556 95 G HA2 0.085 4.045 3.960 0.000 0.000 0.215 95 G HA3 0.085 4.045 3.960 0.000 0.000 0.215 95 G C 0.936 175.730 174.900 -0.176 0.000 1.258 95 G CA 1.195 46.183 45.100 -0.186 0.000 0.811 95 G HN 1.133 nan 8.290 nan 0.000 0.557 96 V N 1.231 121.082 119.914 -0.104 0.000 2.681 96 V HA 0.316 4.436 4.120 0.000 0.000 0.306 96 V C -0.162 175.892 176.094 -0.066 0.000 1.077 96 V CA -0.176 62.084 62.300 -0.067 0.000 1.224 96 V CB 0.662 32.464 31.823 -0.034 0.000 0.879 96 V HN 0.578 nan 8.190 nan 0.000 0.494 97 D N 4.311 124.680 120.400 -0.051 0.000 2.449 97 D HA 0.735 5.375 4.640 0.000 0.000 0.250 97 D C -0.202 176.087 176.300 -0.017 0.000 1.050 97 D CA -0.223 53.754 54.000 -0.040 0.000 1.024 97 D CB 2.044 42.820 40.800 -0.041 0.000 1.218 97 D HN 1.015 nan 8.370 nan 0.000 0.566 98 V N -3.790 116.117 119.914 -0.012 0.000 3.078 98 V HA 0.605 4.725 4.120 0.000 0.000 0.311 98 V C -0.634 175.460 176.094 0.000 0.000 1.138 98 V CA -0.768 61.529 62.300 -0.004 0.000 1.007 98 V CB 1.762 33.581 31.823 -0.006 0.000 1.045 98 V HN 0.681 nan 8.190 nan 0.000 0.432 99 Q N 2.236 122.038 119.800 0.004 0.000 2.147 99 Q HA 0.409 4.749 4.340 0.000 0.000 0.287 99 Q C -0.214 175.790 176.000 0.006 0.000 0.863 99 Q CA -0.314 55.493 55.803 0.006 0.000 1.073 99 Q CB 1.356 30.100 28.738 0.011 0.000 1.298 99 Q HN 0.929 nan 8.270 nan 0.000 0.411 100 I N -0.149 120.423 120.570 0.004 0.000 2.683 100 I HA 0.236 4.406 4.170 0.000 0.000 0.286 100 I C 0.377 176.496 176.117 0.003 0.000 1.175 100 I CA 0.413 61.715 61.300 0.004 0.000 1.429 100 I CB 0.212 38.213 38.000 0.002 0.000 1.371 100 I HN 0.101 nan 8.210 nan 0.000 0.569 101 S N 5.287 120.989 115.700 0.004 0.000 2.714 101 S HA 0.641 5.111 4.470 0.000 0.000 0.280 101 S C -0.647 173.955 174.600 0.004 0.000 1.200 101 S CA -1.209 56.994 58.200 0.004 0.000 0.900 101 S CB 0.923 64.126 63.200 0.005 0.000 1.235 101 S HN 0.639 nan 8.310 nan 0.000 0.512 102 L N 0.000 121.225 121.223 0.004 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502