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 1x9r_1_B DATA FIRST_RESID 0 DATA SEQUENCE MEDYDVGGDM EWKRPSDPKF YITWATGKTF RVGDELEFDF AAGMHDVAVV DATA SEQUENCE TKDAFDNcKK ENPISHMTTP PVKIMLNTTG PQYYICTVGD HcRVGQKLSI DATA SEQUENCE NVVG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 E N 0.530 120.741 120.200 0.019 0.000 2.291 1 E HA 0.429 4.778 4.350 -0.002 0.000 0.276 1 E C -1.818 174.769 176.600 -0.022 0.000 0.896 1 E CA -0.316 56.048 56.400 -0.060 0.000 0.774 1 E CB 1.578 31.211 29.700 -0.111 0.000 1.227 1 E HN 0.196 nan 8.360 nan 0.000 0.413 2 D N 3.007 123.343 120.400 -0.108 0.000 2.280 2 D HA 0.253 4.892 4.640 -0.002 0.000 0.236 2 D C -0.867 175.378 176.300 -0.092 0.000 1.082 2 D CA -0.015 53.975 54.000 -0.016 0.000 0.834 2 D CB 0.471 41.264 40.800 -0.012 0.000 1.100 2 D HN 0.303 nan 8.370 nan 0.000 0.486 3 Y N 0.725 121.077 120.300 0.086 0.000 2.360 3 Y HA 0.247 4.796 4.550 -0.002 0.000 0.337 3 Y C 0.405 176.359 175.900 0.090 0.000 1.039 3 Y CA -0.772 57.434 58.100 0.176 0.000 1.109 3 Y CB 1.384 40.071 38.460 0.377 0.000 1.201 3 Y HN 0.137 nan 8.280 nan 0.000 0.458 4 D N 3.035 123.592 120.400 0.262 0.000 2.443 4 D HA 0.186 4.825 4.640 -0.002 0.000 0.221 4 D C -0.532 175.696 176.300 -0.121 0.000 1.097 4 D CA -0.165 53.862 54.000 0.045 0.000 0.865 4 D CB 1.519 42.360 40.800 0.068 0.000 1.034 4 D HN 0.224 nan 8.370 nan 0.000 0.511 5 V N 2.159 121.743 119.914 -0.551 0.000 2.509 5 V HA 0.211 4.330 4.120 -0.002 0.000 0.297 5 V C 1.682 177.319 176.094 -0.762 0.000 1.014 5 V CA 1.221 62.803 62.300 -1.195 0.000 1.127 5 V CB 0.460 31.460 31.823 -1.371 0.000 0.925 5 V HN 0.959 nan 8.190 nan 0.000 0.480 6 G N 3.251 111.233 108.800 -1.364 0.000 2.195 6 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.246 6 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.246 6 G C 1.078 175.910 174.900 -0.114 0.000 0.984 6 G CA 0.406 45.261 45.100 -0.407 0.000 0.633 6 G HN 2.150 nan 8.290 nan 0.000 0.525 7 G N 0.480 109.252 108.800 -0.047 0.000 2.611 7 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.301 7 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.301 7 G C 0.833 175.824 174.900 0.153 0.000 1.233 7 G CA 1.094 46.325 45.100 0.218 0.000 0.993 7 G HN 0.725 nan 8.290 nan 0.000 0.553 8 D N 0.182 120.681 120.400 0.165 0.000 2.133 8 D HA -0.100 4.539 4.640 -0.002 0.000 0.195 8 D C 2.678 179.053 176.300 0.126 0.000 0.997 8 D CA 1.858 55.935 54.000 0.128 0.000 0.840 8 D CB -0.180 40.690 40.800 0.117 0.000 0.947 8 D HN 0.374 nan 8.370 nan 0.000 0.452 9 M N 0.531 120.235 119.600 0.173 0.000 2.630 9 M HA -0.002 4.477 4.480 -0.002 0.000 0.254 9 M C 0.539 176.931 176.300 0.152 0.000 1.092 9 M CA 0.571 55.949 55.300 0.130 0.000 1.087 9 M CB -0.548 32.117 32.600 0.107 0.000 1.453 9 M HN 0.062 nan 8.290 nan 0.000 0.509 10 E N -0.708 119.599 120.200 0.178 0.000 3.931 10 E HA -0.292 4.057 4.350 -0.002 0.000 0.221 10 E C -0.414 176.408 176.600 0.371 0.000 1.488 10 E CA 0.933 57.457 56.400 0.207 0.000 2.372 10 E CB -1.029 28.785 29.700 0.191 0.000 2.116 10 E HN 0.656 nan 8.360 nan 0.000 0.464 11 W N 3.067 124.441 121.300 0.124 0.000 2.360 11 W HA 0.299 4.958 4.660 -0.003 0.000 0.344 11 W C -0.086 176.337 176.519 -0.161 0.000 1.025 11 W CA -0.367 57.027 57.345 0.082 0.000 1.480 11 W CB 0.049 29.616 29.460 0.179 0.000 1.350 11 W HN 0.421 nan 8.180 nan 0.000 0.382 12 K N 3.210 123.435 120.400 -0.292 0.000 2.430 12 K HA 0.486 4.805 4.320 -0.002 0.000 0.268 12 K C -0.959 175.300 176.600 -0.568 0.000 1.043 12 K CA -1.047 54.845 56.287 -0.658 0.000 0.899 12 K CB 0.973 33.342 32.500 -0.217 0.000 1.472 12 K HN 0.276 nan 8.250 nan 0.000 0.451 13 R N 1.857 122.093 120.500 -0.438 0.000 2.242 13 R HA 0.261 4.600 4.340 -0.002 0.000 0.334 13 R C -1.973 174.160 176.300 -0.279 0.000 1.071 13 R CA -1.486 54.377 56.100 -0.395 0.000 0.922 13 R CB 0.251 30.206 30.300 -0.575 0.000 1.023 13 R HN 0.594 nan 8.270 nan 0.000 0.458 14 P HA 0.078 nan 4.420 nan 0.000 0.275 14 P C -0.395 176.798 177.300 -0.177 0.000 1.228 14 P CA -0.260 62.671 63.100 -0.282 0.000 0.786 14 P CB 1.642 33.229 31.700 -0.189 0.000 0.927 15 S N -0.110 115.476 115.700 -0.190 0.000 2.470 15 S HA -0.024 4.445 4.470 -0.002 0.000 0.225 15 S C 0.585 175.152 174.600 -0.054 0.000 1.006 15 S CA 0.759 58.895 58.200 -0.106 0.000 0.934 15 S CB -0.288 62.850 63.200 -0.104 0.000 0.778 15 S HN 0.638 nan 8.310 nan 0.000 0.517 16 D N 1.160 121.535 120.400 -0.041 0.000 2.408 16 D HA 0.282 4.921 4.640 -0.002 0.000 0.243 16 D C -2.047 174.298 176.300 0.075 0.000 1.075 16 D CA -2.354 51.664 54.000 0.031 0.000 0.832 16 D CB 1.752 42.594 40.800 0.070 0.000 1.162 16 D HN -0.100 nan 8.370 nan 0.000 0.515 17 P HA -0.034 nan 4.420 nan 0.000 0.242 17 P C 0.440 177.835 177.300 0.159 0.000 1.197 17 P CA 0.354 63.519 63.100 0.107 0.000 0.765 17 P CB 0.389 32.131 31.700 0.070 0.000 0.936 18 K N -1.464 119.030 120.400 0.157 0.000 2.358 18 K HA 0.110 4.429 4.320 -0.002 0.000 0.197 18 K C 1.402 178.114 176.600 0.186 0.000 1.025 18 K CA -0.370 56.016 56.287 0.165 0.000 1.104 18 K CB -0.551 32.020 32.500 0.119 0.000 0.855 18 K HN 0.087 nan 8.250 nan 0.000 0.531 19 F N 1.044 121.005 119.950 0.017 0.000 2.091 19 F HA -0.293 4.232 4.527 -0.002 0.000 0.299 19 F C 1.539 177.291 175.800 -0.081 0.000 1.103 19 F CA 1.841 59.784 58.000 -0.096 0.000 1.228 19 F CB -0.137 38.694 39.000 -0.282 0.000 0.984 19 F HN -0.000 nan 8.300 nan 0.000 0.477 20 Y N -0.440 119.995 120.300 0.224 0.000 2.519 20 Y HA 0.049 4.598 4.550 -0.002 0.000 0.287 20 Y C 2.243 178.302 175.900 0.265 0.000 1.128 20 Y CA 0.625 58.862 58.100 0.229 0.000 1.282 20 Y CB -0.455 38.234 38.460 0.381 0.000 1.027 20 Y HN 0.080 nan 8.280 nan 0.000 0.551 21 I N -0.945 119.813 120.570 0.314 0.000 2.286 21 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 21 I C 2.001 178.209 176.117 0.151 0.000 1.104 21 I CA 1.437 62.884 61.300 0.244 0.000 1.397 21 I CB -0.381 37.741 38.000 0.203 0.000 1.072 21 I HN 0.130 nan 8.210 nan 0.000 0.417 22 T N -0.419 114.186 114.554 0.084 0.000 2.777 22 T HA -0.227 4.122 4.350 -0.002 0.000 0.266 22 T C 1.411 176.098 174.700 -0.021 0.000 1.040 22 T CA 1.210 63.317 62.100 0.012 0.000 1.141 22 T CB -0.396 68.459 68.868 -0.022 0.000 0.868 22 T HN 0.532 nan 8.240 nan 0.000 0.444 23 W N 2.067 123.241 121.300 -0.211 0.000 2.363 23 W HA 0.018 4.677 4.660 -0.002 0.000 0.296 23 W C 2.345 178.874 176.519 0.017 0.000 1.212 23 W CA 1.000 58.241 57.345 -0.173 0.000 1.260 23 W CB -0.279 29.014 29.460 -0.277 0.000 1.131 23 W HN 0.204 nan 8.180 nan 0.000 0.530 24 A N -0.624 122.228 122.820 0.052 0.000 2.132 24 A HA 0.110 4.429 4.320 -0.002 0.000 0.213 24 A C 1.131 178.677 177.584 -0.062 0.000 1.154 24 A CA 0.835 52.839 52.037 -0.055 0.000 0.753 24 A CB -1.034 18.133 19.000 0.278 0.000 0.826 24 A HN 0.028 nan 8.150 nan 0.000 0.469 25 T N 0.677 115.207 114.554 -0.041 0.000 2.822 25 T HA 0.367 4.716 4.350 -0.002 0.000 0.288 25 T C 1.440 176.075 174.700 -0.109 0.000 0.991 25 T CA 1.442 63.518 62.100 -0.041 0.000 1.176 25 T CB 0.306 69.156 68.868 -0.031 0.000 0.951 25 T HN 1.287 nan 8.240 nan 0.000 0.526 26 G N 3.926 112.669 108.800 -0.096 0.000 2.345 26 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.218 26 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.218 26 G C 0.173 174.957 174.900 -0.192 0.000 1.058 26 G CA -0.225 44.798 45.100 -0.128 0.000 0.632 26 G HN 0.661 nan 8.290 nan 0.000 0.508 27 K N 1.421 121.642 120.400 -0.297 0.000 2.295 27 K HA 0.506 4.825 4.320 -0.002 0.000 0.270 27 K C -0.364 175.890 176.600 -0.576 0.000 1.011 27 K CA 0.450 56.434 56.287 -0.505 0.000 0.953 27 K CB 0.767 32.745 32.500 -0.871 0.000 0.956 27 K HN 0.137 nan 8.250 nan 0.000 0.477 28 T N 3.130 117.350 114.554 -0.558 0.000 2.758 28 T HA 0.351 4.700 4.350 -0.002 0.000 0.285 28 T C -0.725 173.631 174.700 -0.574 0.000 0.981 28 T CA -0.529 61.337 62.100 -0.389 0.000 0.965 28 T CB 0.034 68.797 68.868 -0.175 0.000 0.927 28 T HN 0.217 nan 8.240 nan 0.000 0.448 29 F N 3.222 123.082 119.950 -0.151 0.000 2.385 29 F HA 0.496 5.022 4.527 -0.001 0.000 0.360 29 F C 1.058 176.821 175.800 -0.061 0.000 1.122 29 F CA -1.018 56.882 58.000 -0.166 0.000 1.090 29 F CB 0.992 39.854 39.000 -0.229 0.000 1.150 29 F HN 0.202 nan 8.300 nan 0.000 0.472 30 R N 1.635 122.198 120.500 0.106 0.000 2.668 30 R HA 0.624 4.963 4.340 -0.002 0.000 0.279 30 R C -0.891 175.460 176.300 0.086 0.000 0.976 30 R CA -1.252 54.894 56.100 0.076 0.000 0.978 30 R CB 1.959 32.289 30.300 0.049 0.000 1.133 30 R HN 0.322 nan 8.270 nan 0.000 0.484 31 V N 1.837 121.786 119.914 0.059 0.000 2.694 31 V HA 0.074 4.193 4.120 -0.002 0.000 0.306 31 V C 1.431 177.559 176.094 0.057 0.000 1.054 31 V CA 2.059 64.391 62.300 0.053 0.000 1.161 31 V CB 0.758 32.601 31.823 0.034 0.000 0.916 31 V HN 1.166 nan 8.190 nan 0.000 0.490 32 G N 3.487 112.324 108.800 0.062 0.000 2.254 32 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.225 32 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.225 32 G C 0.006 174.956 174.900 0.082 0.000 1.003 32 G CA 0.038 45.174 45.100 0.060 0.000 0.622 32 G HN 0.652 nan 8.290 nan 0.000 0.507 33 D N 0.966 121.438 120.400 0.120 0.000 2.360 33 D HA 0.522 5.161 4.640 -0.002 0.000 0.242 33 D C 0.312 176.716 176.300 0.173 0.000 1.184 33 D CA 0.210 54.320 54.000 0.182 0.000 0.930 33 D CB 1.169 42.146 40.800 0.295 0.000 1.161 33 D HN 0.486 nan 8.370 nan 0.000 0.447 34 E N 0.624 120.945 120.200 0.202 0.000 2.238 34 E HA 0.437 4.786 4.350 -0.002 0.000 0.267 34 E C -1.145 175.559 176.600 0.174 0.000 0.887 34 E CA -0.637 55.851 56.400 0.147 0.000 0.769 34 E CB 1.184 30.939 29.700 0.092 0.000 1.187 34 E HN 0.271 nan 8.360 nan 0.000 0.416 35 L N 3.256 124.517 121.223 0.063 0.000 2.317 35 L HA 0.473 4.812 4.340 -0.002 0.000 0.281 35 L C -0.219 176.561 176.870 -0.151 0.000 1.024 35 L CA -0.538 54.246 54.840 -0.094 0.000 0.810 35 L CB 1.738 43.620 42.059 -0.294 0.000 1.240 35 L HN 0.588 nan 8.230 nan 0.000 0.427 36 E N 2.703 122.742 120.200 -0.267 0.000 2.199 36 E HA 0.454 4.802 4.350 -0.002 0.000 0.265 36 E C -1.741 174.644 176.600 -0.359 0.000 0.882 36 E CA -0.646 55.654 56.400 -0.167 0.000 0.759 36 E CB 1.344 31.006 29.700 -0.063 0.000 1.148 36 E HN 0.300 nan 8.360 nan 0.000 0.412 37 F N 2.973 122.810 119.950 -0.188 0.000 2.375 37 F HA 0.324 4.851 4.527 -0.001 0.000 0.361 37 F C 0.192 176.029 175.800 0.062 0.000 1.117 37 F CA -0.874 57.020 58.000 -0.178 0.000 1.037 37 F CB 1.244 39.948 39.000 -0.493 0.000 1.192 37 F HN 0.292 nan 8.300 nan 0.000 0.452 38 D N 4.102 124.660 120.400 0.263 0.000 2.185 38 D HA 0.650 5.289 4.640 -0.002 0.000 0.247 38 D C -0.685 175.833 176.300 0.363 0.000 1.027 38 D CA 0.077 54.149 54.000 0.120 0.000 0.861 38 D CB 1.601 42.435 40.800 0.057 0.000 1.202 38 D HN 0.298 nan 8.370 nan 0.000 0.453 39 F N -0.268 119.807 119.950 0.208 0.000 2.926 39 F HA 0.659 5.185 4.527 -0.002 0.000 0.321 39 F C -1.511 174.403 175.800 0.190 0.000 1.168 39 F CA -1.484 56.667 58.000 0.251 0.000 0.890 39 F CB 0.446 39.680 39.000 0.390 0.000 1.357 39 F HN 0.246 nan 8.300 nan 0.000 0.468 40 A N 1.058 124.158 122.820 0.468 0.000 2.309 40 A HA 0.775 5.094 4.320 -0.002 0.000 0.298 40 A C 0.185 177.967 177.584 0.329 0.000 1.165 40 A CA -0.339 51.853 52.037 0.258 0.000 0.821 40 A CB 0.169 19.279 19.000 0.182 0.000 1.102 40 A HN 1.844 nan 8.150 nan 0.000 0.500 41 A N 1.437 124.361 122.820 0.174 0.000 2.591 41 A HA 0.409 4.728 4.320 -0.002 0.000 0.244 41 A C 1.735 179.423 177.584 0.173 0.000 1.031 41 A CA 1.083 53.225 52.037 0.174 0.000 0.767 41 A CB -0.901 18.148 19.000 0.081 0.000 0.942 41 A HN 2.771 nan 8.150 nan 0.000 0.514 42 G N 1.585 110.501 108.800 0.193 0.000 2.196 42 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.268 42 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.268 42 G C 0.739 175.661 174.900 0.036 0.000 0.975 42 G CA 1.006 46.167 45.100 0.102 0.000 0.648 42 G HN 0.655 nan 8.290 nan 0.000 0.538 43 M N -0.271 119.356 119.600 0.045 0.000 2.501 43 M HA 0.310 4.788 4.480 -0.002 0.000 0.261 43 M C 0.980 176.990 176.300 -0.484 0.000 1.129 43 M CA 0.963 56.158 55.300 -0.174 0.000 1.126 43 M CB -0.532 31.982 32.600 -0.143 0.000 1.359 43 M HN 0.432 nan 8.290 nan 0.000 0.471 44 H N -0.524 118.522 119.070 -0.039 0.000 2.960 44 H HA 0.515 5.069 4.556 -0.002 0.000 0.323 44 H C -1.158 173.802 175.328 -0.613 0.000 1.326 44 H CA -0.881 54.977 56.048 -0.316 0.000 1.124 44 H CB 1.633 31.089 29.762 -0.510 0.000 1.853 44 H HN 0.021 nan 8.280 nan 0.000 0.536 45 D N -0.774 119.410 120.400 -0.359 0.000 2.779 45 D HA 0.415 5.054 4.640 -0.002 0.000 0.331 45 D C -1.341 174.953 176.300 -0.009 0.000 1.331 45 D CA -0.534 53.305 54.000 -0.269 0.000 0.866 45 D CB 1.179 41.996 40.800 0.028 0.000 1.409 45 D HN 0.226 nan 8.370 nan 0.000 0.486 46 V N -0.622 119.284 119.914 -0.013 0.000 2.638 46 V HA 0.827 4.946 4.120 -0.002 0.000 0.306 46 V C -0.643 175.507 176.094 0.092 0.000 1.052 46 V CA -0.615 61.637 62.300 -0.079 0.000 0.885 46 V CB 1.223 32.732 31.823 -0.524 0.000 0.999 46 V HN 1.001 nan 8.190 nan 0.000 0.424 47 A N 4.082 126.992 122.820 0.149 0.000 2.335 47 A HA 0.824 5.143 4.320 -0.002 0.000 0.304 47 A C -0.879 176.787 177.584 0.137 0.000 1.118 47 A CA -0.545 51.607 52.037 0.191 0.000 0.757 47 A CB 1.603 20.686 19.000 0.138 0.000 1.188 47 A HN 0.679 nan 8.150 nan 0.000 0.460 48 V N 3.868 123.845 119.914 0.104 0.000 2.406 48 V HA 0.487 4.606 4.120 -0.002 0.000 0.272 48 V C 0.447 176.541 176.094 -0.001 0.000 1.043 48 V CA -0.020 62.290 62.300 0.016 0.000 0.915 48 V CB 0.619 32.456 31.823 0.024 0.000 0.988 48 V HN 1.003 nan 8.190 nan 0.000 0.466 49 V N 1.984 121.892 119.914 -0.010 0.000 3.158 49 V HA 0.831 4.949 4.120 -0.002 0.000 0.311 49 V C 0.191 176.311 176.094 0.042 0.000 1.181 49 V CA -0.501 61.817 62.300 0.029 0.000 1.054 49 V CB 1.939 33.799 31.823 0.061 0.000 1.085 49 V HN 0.794 nan 8.190 nan 0.000 0.446 50 T N -1.666 112.891 114.554 0.005 0.000 2.788 50 T HA 0.269 4.618 4.350 -0.002 0.000 0.287 50 T C 0.929 175.489 174.700 -0.234 0.000 1.007 50 T CA 0.447 62.528 62.100 -0.033 0.000 1.005 50 T CB 0.873 69.721 68.868 -0.034 0.000 1.012 50 T HN 1.021 nan 8.240 nan 0.000 0.530 51 K N -0.025 120.105 120.400 -0.450 0.000 2.103 51 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 51 K C 1.851 178.262 176.600 -0.315 0.000 1.048 51 K CA 1.728 57.501 56.287 -0.856 0.000 0.930 51 K CB -0.271 31.892 32.500 -0.562 0.000 0.716 51 K HN 0.769 nan 8.250 nan 0.000 0.444 52 D N 0.045 120.348 120.400 -0.161 0.000 2.097 52 D HA -0.109 4.529 4.640 -0.002 0.000 0.197 52 D C 1.641 177.909 176.300 -0.055 0.000 0.984 52 D CA 1.285 55.238 54.000 -0.078 0.000 0.826 52 D CB 0.074 40.841 40.800 -0.056 0.000 0.973 52 D HN 0.306 nan 8.370 nan 0.000 0.460 53 A N -0.119 122.672 122.820 -0.048 0.000 2.015 53 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 53 A C 2.039 179.620 177.584 -0.005 0.000 1.163 53 A CA 0.721 52.742 52.037 -0.027 0.000 0.646 53 A CB -0.898 18.093 19.000 -0.015 0.000 0.806 53 A HN 0.387 nan 8.150 nan 0.000 0.448 54 F N 1.097 120.948 119.950 -0.165 0.000 2.128 54 F HA -0.108 4.417 4.527 -0.002 0.000 0.295 54 F C 1.661 177.409 175.800 -0.087 0.000 1.100 54 F CA 1.899 59.820 58.000 -0.132 0.000 1.260 54 F CB -0.075 38.752 39.000 -0.288 0.000 1.009 54 F HN 0.203 nan 8.300 nan 0.000 0.476 55 D N 0.046 120.412 120.400 -0.057 0.000 2.178 55 D HA -0.136 4.503 4.640 -0.002 0.000 0.202 55 D C 1.217 177.434 176.300 -0.138 0.000 0.974 55 D CA 1.083 55.017 54.000 -0.110 0.000 0.841 55 D CB -0.367 40.432 40.800 -0.001 0.000 0.953 55 D HN 0.387 nan 8.370 nan 0.000 0.478 56 N N -0.270 118.367 118.700 -0.106 0.000 2.203 56 N HA 0.018 4.757 4.740 -0.002 0.000 0.207 56 N C -0.026 175.428 175.510 -0.093 0.000 1.130 56 N CA -0.019 52.979 53.050 -0.086 0.000 0.861 56 N CB 0.485 38.938 38.487 -0.057 0.000 1.005 56 N HN 0.000 nan 8.380 nan 0.000 0.507 57 c N 1.937 120.462 118.600 -0.125 0.000 4.167 57 c HA -0.166 4.402 4.570 -0.002 0.000 0.302 57 c C 0.773 174.821 174.090 -0.070 0.000 1.384 57 c CA 0.251 56.517 56.329 -0.105 0.000 2.041 57 c CB -2.174 40.273 42.510 -0.104 0.000 1.303 57 c HN 0.372 nan 8.230 nan 0.000 0.718 58 K N 0.508 120.874 120.400 -0.057 0.000 2.258 58 K HA 0.297 4.615 4.320 -0.002 0.000 0.284 58 K C 0.977 177.546 176.600 -0.051 0.000 1.051 58 K CA -0.375 55.881 56.287 -0.051 0.000 0.923 58 K CB 0.539 33.013 32.500 -0.044 0.000 1.046 58 K HN 0.569 nan 8.250 nan 0.000 0.474 59 K N 1.926 122.286 120.400 -0.066 0.000 2.354 59 K HA 0.064 4.383 4.320 -0.002 0.000 0.194 59 K C -0.245 176.292 176.600 -0.105 0.000 1.045 59 K CA 0.002 56.236 56.287 -0.088 0.000 1.026 59 K CB 0.364 32.800 32.500 -0.106 0.000 0.866 59 K HN 0.467 nan 8.250 nan 0.000 0.530 60 E N 2.295 122.447 120.200 -0.081 0.000 2.398 60 E HA 0.051 4.400 4.350 -0.002 0.000 0.263 60 E C -0.364 176.199 176.600 -0.061 0.000 1.046 60 E CA -0.027 56.328 56.400 -0.075 0.000 0.908 60 E CB 0.129 29.797 29.700 -0.054 0.000 0.963 60 E HN 0.100 nan 8.360 nan 0.000 0.431 61 N N 1.844 120.511 118.700 -0.055 0.000 2.652 61 N HA -0.140 4.599 4.740 -0.002 0.000 0.281 61 N C -2.329 173.165 175.510 -0.027 0.000 1.084 61 N CA 0.163 53.193 53.050 -0.034 0.000 0.775 61 N CB -1.172 37.302 38.487 -0.022 0.000 0.923 61 N HN 0.291 nan 8.380 nan 0.000 0.558 62 P HA 0.216 nan 4.420 nan 0.000 0.274 62 P C 1.526 178.836 177.300 0.017 0.000 1.256 62 P CA -0.517 62.582 63.100 -0.002 0.000 0.795 62 P CB 0.834 32.541 31.700 0.012 0.000 1.038 63 I N -1.315 119.268 120.570 0.021 0.000 2.286 63 I HA -0.096 4.073 4.170 -0.002 0.000 0.245 63 I C 1.006 177.145 176.117 0.038 0.000 1.104 63 I CA 1.536 62.849 61.300 0.021 0.000 1.397 63 I CB -0.190 37.816 38.000 0.009 0.000 1.072 63 I HN 0.212 nan 8.210 nan 0.000 0.417 64 S N -1.626 114.108 115.700 0.058 0.000 2.570 64 S HA 0.508 4.977 4.470 -0.002 0.000 0.286 64 S C -1.218 173.465 174.600 0.139 0.000 1.099 64 S CA -0.411 57.835 58.200 0.078 0.000 0.913 64 S CB 1.986 65.223 63.200 0.063 0.000 1.085 64 S HN 0.253 nan 8.310 nan 0.000 0.480 65 H N 2.439 121.517 119.070 0.014 0.000 2.934 65 H HA 0.639 5.194 4.556 -0.002 0.000 0.340 65 H C -1.065 174.275 175.328 0.021 0.000 1.008 65 H CA -0.747 55.309 56.048 0.013 0.000 1.317 65 H CB 0.723 30.492 29.762 0.013 0.000 1.670 65 H HN 0.580 nan 8.280 nan 0.000 0.516 66 M N 3.302 122.645 119.600 -0.429 0.000 2.386 66 M HA 0.360 4.839 4.480 -0.002 0.000 0.293 66 M C -0.571 175.536 176.300 -0.323 0.000 1.120 66 M CA -0.665 54.437 55.300 -0.330 0.000 0.909 66 M CB 1.463 33.998 32.600 -0.108 0.000 1.661 66 M HN 0.623 nan 8.290 nan 0.000 0.452 67 T N -2.318 112.129 114.554 -0.177 0.000 2.985 67 T HA 0.156 4.505 4.350 -0.002 0.000 0.254 67 T C 0.631 175.455 174.700 0.206 0.000 1.021 67 T CA 0.605 62.717 62.100 0.020 0.000 0.957 67 T CB -0.211 68.647 68.868 -0.016 0.000 1.047 67 T HN 0.863 nan 8.240 nan 0.000 0.511 68 T N 1.986 116.607 114.554 0.111 0.000 2.758 68 T HA 0.565 4.913 4.350 -0.002 0.000 0.285 68 T C -3.025 171.606 174.700 -0.116 0.000 0.981 68 T CA -2.264 59.862 62.100 0.043 0.000 0.965 68 T CB 1.279 70.150 68.868 0.005 0.000 0.927 68 T HN -0.017 nan 8.240 nan 0.000 0.448 69 P HA 0.168 nan 4.420 nan 0.000 0.261 69 P C -2.606 174.474 177.300 -0.366 0.000 1.173 69 P CA 0.263 62.861 63.100 -0.837 0.000 0.760 69 P CB -0.641 30.576 31.700 -0.803 0.000 0.783 70 P HA -0.114 nan 4.420 nan 0.000 0.041 70 P C -1.153 176.102 177.300 -0.075 0.000 0.994 70 P CA -0.120 62.881 63.100 -0.166 0.000 1.024 70 P CB -1.443 30.197 31.700 -0.101 0.000 1.853 71 V N 4.539 124.458 119.914 0.009 0.000 2.348 71 V HA 0.272 4.391 4.120 -0.002 0.000 0.270 71 V C 1.023 177.192 176.094 0.125 0.000 1.037 71 V CA 0.212 62.560 62.300 0.079 0.000 0.872 71 V CB 1.076 32.968 31.823 0.116 0.000 1.002 71 V HN 0.282 nan 8.190 nan 0.000 0.464 72 K N 6.196 126.637 120.400 0.067 0.000 2.307 72 K HA 0.673 4.992 4.320 -0.002 0.000 0.263 72 K C -1.034 175.606 176.600 0.066 0.000 0.973 72 K CA -0.368 55.957 56.287 0.064 0.000 0.846 72 K CB 2.028 34.547 32.500 0.033 0.000 1.100 72 K HN 0.533 nan 8.250 nan 0.000 0.438 73 I N 3.546 124.166 120.570 0.083 0.000 2.418 73 I HA 0.265 4.434 4.170 -0.002 0.000 0.287 73 I C -0.650 175.513 176.117 0.076 0.000 1.008 73 I CA -1.049 60.300 61.300 0.081 0.000 1.104 73 I CB 1.768 39.832 38.000 0.107 0.000 1.264 73 I HN 0.443 nan 8.210 nan 0.000 0.438 74 M N 6.868 126.510 119.600 0.070 0.000 2.180 74 M HA 0.350 4.829 4.480 -0.002 0.000 0.358 74 M C -0.740 175.605 176.300 0.076 0.000 1.233 74 M CA 0.032 55.373 55.300 0.070 0.000 1.114 74 M CB 0.719 33.352 32.600 0.055 0.000 1.594 74 M HN 0.384 nan 8.290 nan 0.000 0.467 75 L N 6.002 127.274 121.223 0.082 0.000 2.334 75 L HA 0.253 4.591 4.340 -0.002 0.000 0.286 75 L C 0.536 177.441 176.870 0.058 0.000 1.108 75 L CA -0.271 54.615 54.840 0.076 0.000 0.875 75 L CB -0.238 41.874 42.059 0.088 0.000 1.246 75 L HN 0.744 nan 8.230 nan 0.000 0.439 76 N N 1.044 119.771 118.700 0.045 0.000 2.299 76 N HA 0.037 4.776 4.740 -0.002 0.000 0.187 76 N C 0.366 175.890 175.510 0.023 0.000 1.099 76 N CA 0.241 53.311 53.050 0.034 0.000 0.867 76 N CB 0.904 39.409 38.487 0.030 0.000 0.974 76 N HN 0.580 nan 8.380 nan 0.000 0.477 77 T N -1.658 112.906 114.554 0.017 0.000 2.912 77 T HA 0.342 4.691 4.350 -0.002 0.000 0.299 77 T C 0.158 174.857 174.700 -0.002 0.000 1.052 77 T CA -0.859 61.245 62.100 0.006 0.000 0.996 77 T CB 2.053 70.921 68.868 0.001 0.000 1.070 77 T HN 0.052 nan 8.240 nan 0.000 0.465 78 T N 0.243 114.795 114.554 -0.003 0.000 2.903 78 T HA 0.570 4.919 4.350 -0.002 0.000 0.314 78 T C 0.968 175.651 174.700 -0.028 0.000 1.078 78 T CA 0.402 62.497 62.100 -0.010 0.000 1.114 78 T CB 0.003 68.868 68.868 -0.005 0.000 0.987 78 T HN 2.213 nan 8.240 nan 0.000 0.548 79 G N 1.710 110.485 108.800 -0.042 0.000 2.384 79 G HA2 0.168 4.126 3.960 -0.002 0.000 0.668 79 G HA3 0.168 4.126 3.960 -0.002 0.000 0.668 79 G C -3.326 171.492 174.900 -0.138 0.000 1.280 79 G CA -0.643 44.415 45.100 -0.069 0.000 0.992 79 G HN 0.821 nan 8.290 nan 0.000 0.512 80 P HA 0.463 nan 4.420 nan 0.000 0.280 80 P C -0.887 176.058 177.300 -0.592 0.000 1.244 80 P CA 0.203 63.044 63.100 -0.432 0.000 0.784 80 P CB 1.728 33.180 31.700 -0.414 0.000 0.913 81 Q N 1.982 121.326 119.800 -0.760 0.000 2.353 81 Q HA 0.525 4.864 4.340 -0.002 0.000 0.268 81 Q C -1.412 173.937 176.000 -1.086 0.000 1.045 81 Q CA -0.462 54.908 55.803 -0.722 0.000 0.811 81 Q CB 1.567 30.089 28.738 -0.360 0.000 1.305 81 Q HN 0.379 nan 8.270 nan 0.000 0.447 82 Y N 1.876 121.713 120.300 -0.772 0.000 2.406 82 Y HA 0.631 5.180 4.550 -0.002 0.000 0.340 82 Y C -1.080 174.389 175.900 -0.718 0.000 0.975 82 Y CA -0.872 56.825 58.100 -0.670 0.000 1.056 82 Y CB 1.537 39.713 38.460 -0.474 0.000 1.210 82 Y HN 0.488 nan 8.280 nan 0.000 0.448 83 Y N 3.419 123.873 120.300 0.257 0.000 2.524 83 Y HA 0.767 5.316 4.550 -0.002 0.000 0.347 83 Y C -0.309 175.813 175.900 0.370 0.000 1.005 83 Y CA -1.562 56.650 58.100 0.187 0.000 1.025 83 Y CB 2.092 40.523 38.460 -0.048 0.000 1.275 83 Y HN 0.513 nan 8.280 nan 0.000 0.460 84 I N -0.847 119.984 120.570 0.436 0.000 2.994 84 I HA 0.755 4.923 4.170 -0.002 0.000 0.306 84 I C -1.256 175.075 176.117 0.356 0.000 1.195 84 I CA -1.027 60.498 61.300 0.375 0.000 1.001 84 I CB 2.175 40.284 38.000 0.182 0.000 1.244 84 I HN 0.747 nan 8.210 nan 0.000 0.437 85 C N 3.259 122.698 119.300 0.230 0.000 2.330 85 C HA 0.580 5.039 4.460 -0.002 0.000 0.344 85 C C 1.680 176.696 174.990 0.044 0.000 1.273 85 C CA 0.576 59.675 59.018 0.134 0.000 1.879 85 C CB 0.589 28.263 27.740 -0.110 0.000 2.376 85 C HN 0.999 nan 8.230 nan 0.000 0.534 86 T N 2.431 117.002 114.554 0.030 0.000 3.107 86 T HA 0.125 4.474 4.350 -0.002 0.000 0.249 86 T C 0.328 174.955 174.700 -0.121 0.000 1.096 86 T CA 0.051 62.123 62.100 -0.046 0.000 1.012 86 T CB -0.377 68.446 68.868 -0.074 0.000 0.977 86 T HN 0.551 nan 8.240 nan 0.000 0.527 87 V N 2.501 122.306 119.914 -0.181 0.000 2.508 87 V HA 0.542 4.660 4.120 -0.002 0.000 0.281 87 V C 1.738 177.447 176.094 -0.642 0.000 1.041 87 V CA 0.370 62.458 62.300 -0.354 0.000 1.016 87 V CB -0.276 31.334 31.823 -0.356 0.000 0.984 87 V HN 0.834 nan 8.190 nan 0.000 0.478 88 G N 5.300 113.855 108.800 -0.409 0.000 2.634 88 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.309 88 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.309 88 G C 0.579 175.346 174.900 -0.222 0.000 1.265 88 G CA 0.623 45.529 45.100 -0.324 0.000 0.998 88 G HN 1.030 nan 8.290 nan 0.000 0.551 89 D N -0.343 119.991 120.400 -0.111 0.000 2.339 89 D HA 0.099 4.737 4.640 -0.002 0.000 0.217 89 D C 1.479 177.826 176.300 0.078 0.000 1.050 89 D CA 1.140 55.134 54.000 -0.009 0.000 0.856 89 D CB -0.823 39.990 40.800 0.023 0.000 0.922 89 D HN 0.845 nan 8.370 nan 0.000 0.518 90 H N -0.321 118.712 119.070 -0.062 0.000 2.319 90 H HA -0.170 4.386 4.556 -0.001 0.000 0.297 90 H C 2.178 177.449 175.328 -0.095 0.000 1.097 90 H CA 1.451 57.451 56.048 -0.080 0.000 1.285 90 H CB -0.232 29.476 29.762 -0.091 0.000 1.368 90 H HN 0.301 nan 8.280 nan 0.000 0.495 91 c N 1.604 120.222 118.600 0.030 0.000 2.413 91 c HA -0.131 4.438 4.570 -0.002 0.000 0.276 91 c C 2.770 176.834 174.090 -0.043 0.000 1.236 91 c CA 0.939 57.251 56.329 -0.028 0.000 1.735 91 c CB -0.914 41.566 42.510 -0.050 0.000 2.031 91 c HN 0.480 nan 8.230 nan 0.000 0.474 92 R N 0.331 120.810 120.500 -0.034 0.000 2.127 92 R HA -0.109 4.230 4.340 -0.002 0.000 0.238 92 R C 1.687 177.976 176.300 -0.018 0.000 1.134 92 R CA 1.893 57.971 56.100 -0.036 0.000 0.975 92 R CB -0.393 29.889 30.300 -0.030 0.000 0.865 92 R HN 0.696 nan 8.270 nan 0.000 0.447 93 V N -3.511 116.404 119.914 0.001 0.000 3.514 93 V HA 0.456 4.575 4.120 -0.002 0.000 0.301 93 V C 0.917 177.025 176.094 0.023 0.000 1.346 93 V CA 0.552 62.856 62.300 0.007 0.000 1.156 93 V CB 0.325 32.150 31.823 0.003 0.000 1.029 93 V HN 0.416 nan 8.190 nan 0.000 0.428 94 G N 0.167 108.985 108.800 0.029 0.000 2.192 94 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.193 94 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.193 94 G C 0.240 175.234 174.900 0.158 0.000 0.999 94 G CA 0.163 45.321 45.100 0.097 0.000 0.659 94 G HN 0.650 nan 8.290 nan 0.000 0.503 95 Q N 1.349 121.162 119.800 0.021 0.000 2.664 95 Q HA 0.436 4.775 4.340 -0.002 0.000 0.223 95 Q C 0.234 176.162 176.000 -0.119 0.000 1.298 95 Q CA 0.172 55.864 55.803 -0.185 0.000 0.965 95 Q CB -0.263 28.199 28.738 -0.461 0.000 1.510 95 Q HN 0.656 nan 8.270 nan 0.000 0.567 96 K N 1.611 122.104 120.400 0.155 0.000 2.568 96 K HA 0.517 4.835 4.320 -0.002 0.000 0.273 96 K C -1.984 174.980 176.600 0.607 0.000 0.951 96 K CA -1.071 55.479 56.287 0.438 0.000 0.854 96 K CB 1.107 33.708 32.500 0.167 0.000 1.424 96 K HN 0.233 nan 8.250 nan 0.000 0.427 97 L N 0.565 122.226 121.223 0.730 0.000 2.410 97 L HA 0.558 4.897 4.340 -0.002 0.000 0.270 97 L C -1.457 175.657 176.870 0.407 0.000 0.983 97 L CA -0.035 55.137 54.840 0.553 0.000 0.822 97 L CB 2.339 44.615 42.059 0.361 0.000 1.285 97 L HN 0.841 nan 8.230 nan 0.000 0.409 98 S N 5.924 121.737 115.700 0.188 0.000 2.552 98 S HA 0.856 5.324 4.470 -0.002 0.000 0.314 98 S C -0.660 173.845 174.600 -0.158 0.000 1.099 98 S CA -0.587 57.501 58.200 -0.188 0.000 1.070 98 S CB 0.411 63.468 63.200 -0.240 0.000 0.998 98 S HN 0.692 nan 8.310 nan 0.000 0.474 99 I N 1.635 122.009 120.570 -0.326 0.000 3.174 99 I HA 0.748 4.916 4.170 -0.002 0.000 0.313 99 I C -1.151 174.782 176.117 -0.308 0.000 1.155 99 I CA -1.200 59.916 61.300 -0.307 0.000 0.977 99 I CB 2.352 39.987 38.000 -0.608 0.000 1.248 99 I HN 0.563 nan 8.210 nan 0.000 0.453 100 N N 2.308 120.915 118.700 -0.155 0.000 2.504 100 N HA 0.474 5.213 4.740 -0.002 0.000 0.280 100 N C -1.576 173.921 175.510 -0.022 0.000 1.052 100 N CA -0.453 52.528 53.050 -0.114 0.000 0.887 100 N CB 1.931 40.379 38.487 -0.066 0.000 1.323 100 N HN 0.578 nan 8.380 nan 0.000 0.509 101 V N 3.640 123.530 119.914 -0.041 0.000 2.488 101 V HA 0.345 4.463 4.120 -0.002 0.000 0.277 101 V C 0.414 176.517 176.094 0.014 0.000 1.046 101 V CA -0.641 61.672 62.300 0.022 0.000 0.986 101 V CB 0.908 32.737 31.823 0.010 0.000 0.989 101 V HN 0.515 nan 8.190 nan 0.000 0.475 102 V N 2.443 122.376 119.914 0.031 0.000 2.667 102 V HA 0.941 5.059 4.120 -0.002 0.000 0.308 102 V C 0.784 176.888 176.094 0.017 0.000 1.048 102 V CA -0.324 61.985 62.300 0.015 0.000 0.928 102 V CB 1.095 32.924 31.823 0.010 0.000 1.004 102 V HN 0.895 nan 8.190 nan 0.000 0.444 103 G N 0.000 108.806 108.800 0.010 0.000 5.446 103 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G CA 0.000 45.106 45.100 0.010 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925