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 2f51_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDPIVHFNGT HEALLNRIKE APGLVLVDFF ATWCGPCQRL GQILPSIAEA DATA SEQUENCE NKDVTFIKVD VDKNGNAADA YGVSSIPALF FVKKEGNEIK TLDQFVGADV DATA SEQUENCE SRIKADIEKF K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 D N 2.505 122.921 120.400 0.026 0.000 2.451 3 D HA 0.230 4.910 4.640 0.066 0.000 0.254 3 D C -0.728 175.587 176.300 0.025 0.000 1.204 3 D CA -1.135 52.889 54.000 0.040 0.000 0.896 3 D CB 0.938 41.796 40.800 0.098 0.000 1.136 3 D HN 0.351 nan 8.370 nan 0.000 0.499 4 P HA 0.055 nan 4.420 nan 0.000 0.235 4 P C 0.459 177.742 177.300 -0.028 0.000 1.177 4 P CA -0.107 62.988 63.100 -0.008 0.000 0.785 4 P CB 0.420 32.106 31.700 -0.022 0.000 0.885 5 I N 1.166 121.679 120.570 -0.095 0.000 2.529 5 I HA 0.035 4.245 4.170 0.066 0.000 0.284 5 I C 0.550 176.444 176.117 -0.371 0.000 1.082 5 I CA -0.696 60.472 61.300 -0.221 0.000 1.406 5 I CB 1.059 38.859 38.000 -0.334 0.000 1.405 5 I HN -0.283 nan 8.210 nan 0.000 0.548 6 V N 7.029 126.786 119.914 -0.262 0.000 2.408 6 V HA 0.114 4.274 4.120 0.066 0.000 0.267 6 V C 0.391 176.322 176.094 -0.272 0.000 1.047 6 V CA -0.558 61.630 62.300 -0.185 0.000 0.937 6 V CB 0.030 31.826 31.823 -0.046 0.000 0.999 6 V HN 0.514 nan 8.190 nan 0.000 0.472 7 H N 5.429 124.537 119.070 0.063 0.000 2.818 7 H HA 0.216 4.810 4.556 0.063 0.000 0.269 7 H C -0.235 175.142 175.328 0.083 0.000 1.277 7 H CA -0.391 55.705 56.048 0.080 0.000 1.290 7 H CB 0.539 30.330 29.762 0.048 0.000 1.479 7 H HN 0.600 nan 8.280 nan 0.000 0.507 8 F N 3.293 123.266 119.950 0.037 0.000 2.429 8 F HA 0.179 4.744 4.527 0.064 0.000 0.348 8 F C 0.016 175.823 175.800 0.013 0.000 1.109 8 F CA -0.247 57.749 58.000 -0.008 0.000 1.232 8 F CB 0.669 39.620 39.000 -0.083 0.000 1.157 8 F HN 0.364 nan 8.300 nan 0.000 0.564 9 N N 3.453 121.500 118.700 -1.089 0.000 2.500 9 N HA 0.659 5.438 4.740 0.066 0.000 0.291 9 N C -0.679 174.194 175.510 -1.061 0.000 1.092 9 N CA 0.232 52.817 53.050 -0.776 0.000 0.890 9 N CB 1.644 39.932 38.487 -0.332 0.000 1.466 9 N HN 1.056 nan 8.380 nan 0.000 0.507 10 G N 0.284 108.644 108.800 -0.732 0.000 2.333 10 G HA2 0.230 4.230 3.960 0.066 0.000 0.288 10 G HA3 0.230 4.230 3.960 0.066 0.000 0.288 10 G C -0.881 174.115 174.900 0.160 0.000 1.286 10 G CA -0.187 44.746 45.100 -0.278 0.000 0.865 10 G HN 0.636 nan 8.290 nan 0.000 0.506 11 T N -2.574 112.109 114.554 0.215 0.000 2.788 11 T HA 0.372 4.761 4.350 0.066 0.000 0.280 11 T C 1.336 176.221 174.700 0.309 0.000 0.984 11 T CA 0.643 62.883 62.100 0.233 0.000 0.972 11 T CB 1.278 70.238 68.868 0.155 0.000 1.039 11 T HN 0.777 nan 8.240 nan 0.000 0.530 12 H N 0.106 119.272 119.070 0.159 0.000 2.319 12 H HA -0.150 4.444 4.556 0.063 0.000 0.299 12 H C 2.003 177.390 175.328 0.099 0.000 1.092 12 H CA 2.510 58.635 56.048 0.128 0.000 1.302 12 H CB -0.049 29.771 29.762 0.095 0.000 1.373 12 H HN 0.807 nan 8.280 nan 0.000 0.497 13 E N 0.575 120.809 120.200 0.057 0.000 2.077 13 E HA -0.097 4.293 4.350 0.066 0.000 0.193 13 E C 2.333 178.933 176.600 -0.000 0.000 0.989 13 E CA 1.346 57.735 56.400 -0.018 0.000 0.800 13 E CB -0.413 29.317 29.700 0.051 0.000 0.746 13 E HN 0.527 nan 8.360 nan 0.000 0.452 14 A N 0.371 123.253 122.820 0.102 0.000 1.908 14 A HA -0.173 4.186 4.320 0.066 0.000 0.218 14 A C 2.176 179.869 177.584 0.181 0.000 1.181 14 A CA 1.597 53.745 52.037 0.185 0.000 0.627 14 A CB -0.809 18.352 19.000 0.268 0.000 0.818 14 A HN 0.383 nan 8.150 nan 0.000 0.445 15 L N -0.097 121.132 121.223 0.009 0.000 2.017 15 L HA -0.110 4.269 4.340 0.066 0.000 0.208 15 L C 2.310 178.983 176.870 -0.328 0.000 1.073 15 L CA 1.690 56.191 54.840 -0.564 0.000 0.745 15 L CB -0.535 41.040 42.059 -0.805 0.000 0.894 15 L HN 0.416 nan 8.230 nan 0.000 0.432 16 L N -0.369 120.700 121.223 -0.256 0.000 2.042 16 L HA -0.239 4.140 4.340 0.066 0.000 0.210 16 L C 2.355 179.159 176.870 -0.110 0.000 1.076 16 L CA 1.414 56.143 54.840 -0.185 0.000 0.749 16 L CB -0.957 40.969 42.059 -0.221 0.000 0.893 16 L HN 0.396 nan 8.230 nan 0.000 0.432 17 N N 0.110 118.767 118.700 -0.072 0.000 2.166 17 N HA -0.197 4.582 4.740 0.066 0.000 0.186 17 N C 1.937 177.432 175.510 -0.025 0.000 1.019 17 N CA 1.041 54.072 53.050 -0.031 0.000 0.856 17 N CB -0.323 38.163 38.487 -0.001 0.000 0.993 17 N HN 0.181 nan 8.380 nan 0.000 0.426 18 R N 1.409 121.896 120.500 -0.021 0.000 2.081 18 R HA 0.110 4.489 4.340 0.066 0.000 0.235 18 R C 2.104 178.366 176.300 -0.063 0.000 1.131 18 R CA 0.891 56.984 56.100 -0.012 0.000 0.960 18 R CB -0.751 29.574 30.300 0.042 0.000 0.856 18 R HN 0.221 nan 8.270 nan 0.000 0.436 19 I N 0.553 121.054 120.570 -0.114 0.000 2.208 19 I HA -0.302 3.908 4.170 0.066 0.000 0.245 19 I C 2.000 178.075 176.117 -0.069 0.000 1.097 19 I CA 1.666 62.900 61.300 -0.111 0.000 1.363 19 I CB -0.227 37.698 38.000 -0.125 0.000 1.051 19 I HN 0.178 nan 8.210 nan 0.000 0.413 20 K N 0.483 120.850 120.400 -0.056 0.000 2.362 20 K HA -0.138 4.221 4.320 0.066 0.000 0.200 20 K C 1.749 178.332 176.600 -0.028 0.000 1.046 20 K CA 0.910 57.173 56.287 -0.039 0.000 0.952 20 K CB -0.054 32.425 32.500 -0.034 0.000 0.753 20 K HN 0.397 nan 8.250 nan 0.000 0.466 21 E N 0.822 121.007 120.200 -0.025 0.000 2.347 21 E HA -0.026 4.363 4.350 0.066 0.000 0.196 21 E C 0.278 176.868 176.600 -0.017 0.000 1.008 21 E CA -0.047 56.344 56.400 -0.015 0.000 0.852 21 E CB 0.135 29.831 29.700 -0.005 0.000 0.783 21 E HN 0.233 nan 8.360 nan 0.000 0.505 22 A N 2.314 125.117 122.820 -0.028 0.000 2.498 22 A HA 0.090 4.449 4.320 0.066 0.000 0.239 22 A C -1.353 176.219 177.584 -0.020 0.000 1.068 22 A CA -1.004 51.016 52.037 -0.028 0.000 0.766 22 A CB 0.062 19.033 19.000 -0.047 0.000 1.003 22 A HN -0.011 nan 8.150 nan 0.000 0.497 23 P HA 0.113 nan 4.420 nan 0.000 0.227 23 P C 0.816 178.112 177.300 -0.006 0.000 1.161 23 P CA 1.550 64.647 63.100 -0.006 0.000 0.788 23 P CB 0.361 32.062 31.700 0.002 0.000 0.822 24 G N -0.608 108.186 108.800 -0.010 0.000 3.100 24 G HA2 0.410 4.410 3.960 0.066 0.000 0.174 24 G HA3 0.410 4.410 3.960 0.066 0.000 0.174 24 G C -1.311 173.578 174.900 -0.018 0.000 1.136 24 G CA -0.437 44.659 45.100 -0.007 0.000 0.881 24 G HN 0.154 nan 8.290 nan 0.000 0.616 25 L N 0.739 121.961 121.223 -0.003 0.000 2.514 25 L HA 0.501 4.880 4.340 0.066 0.000 0.280 25 L C -0.205 176.631 176.870 -0.057 0.000 1.223 25 L CA 0.161 55.004 54.840 0.006 0.000 0.864 25 L CB 1.056 43.165 42.059 0.083 0.000 1.118 25 L HN 0.183 nan 8.230 nan 0.000 0.494 26 V N 5.953 125.826 119.914 -0.068 0.000 2.588 26 V HA 0.390 4.549 4.120 0.066 0.000 0.304 26 V C -0.565 175.375 176.094 -0.257 0.000 1.042 26 V CA -0.837 61.354 62.300 -0.182 0.000 0.877 26 V CB 1.803 33.540 31.823 -0.145 0.000 0.996 26 V HN 0.621 nan 8.190 nan 0.000 0.425 27 L N 6.076 126.998 121.223 -0.501 0.000 2.287 27 L HA 0.648 5.027 4.340 0.066 0.000 0.287 27 L C -0.833 175.786 176.870 -0.419 0.000 1.022 27 L CA -0.232 54.217 54.840 -0.652 0.000 0.814 27 L CB 1.716 43.270 42.059 -0.842 0.000 1.217 27 L HN 0.487 nan 8.230 nan 0.000 0.420 28 V N 4.510 124.222 119.914 -0.337 0.000 2.370 28 V HA 0.292 4.452 4.120 0.066 0.000 0.279 28 V C -0.380 175.566 176.094 -0.246 0.000 1.029 28 V CA -0.662 61.436 62.300 -0.336 0.000 0.870 28 V CB 1.641 33.217 31.823 -0.413 0.000 0.984 28 V HN 0.727 nan 8.190 nan 0.000 0.451 29 D N 4.298 124.544 120.400 -0.257 0.000 2.460 29 D HA 0.382 5.061 4.640 0.066 0.000 0.232 29 D C -0.804 175.471 176.300 -0.041 0.000 1.079 29 D CA -0.383 53.559 54.000 -0.098 0.000 0.864 29 D CB 0.583 41.337 40.800 -0.077 0.000 1.048 29 D HN 0.242 nan 8.370 nan 0.000 0.523 30 F N 4.629 124.630 119.950 0.085 0.000 2.424 30 F HA 0.415 4.972 4.527 0.050 0.000 0.356 30 F C 0.187 176.065 175.800 0.130 0.000 1.110 30 F CA -0.633 57.421 58.000 0.089 0.000 1.161 30 F CB 0.422 39.448 39.000 0.043 0.000 1.115 30 F HN 0.229 nan 8.300 nan 0.000 0.507 31 F N 1.131 121.121 119.950 0.066 0.000 2.643 31 F HA 0.941 5.491 4.527 0.040 0.000 0.314 31 F C -1.377 174.336 175.800 -0.144 0.000 1.096 31 F CA -1.763 56.200 58.000 -0.061 0.000 0.953 31 F CB 1.059 40.013 39.000 -0.077 0.000 1.345 31 F HN 0.503 nan 8.300 nan 0.000 0.468 32 A N 0.475 123.075 122.820 -0.366 0.000 2.401 32 A HA 0.562 4.921 4.320 0.066 0.000 0.310 32 A C 0.570 177.912 177.584 -0.404 0.000 1.075 32 A CA -0.127 51.510 52.037 -0.668 0.000 0.746 32 A CB 1.063 19.300 19.000 -1.272 0.000 1.277 32 A HN 1.239 nan 8.150 nan 0.000 0.425 33 T N -1.590 112.811 114.554 -0.255 0.000 2.995 33 T HA -0.114 4.276 4.350 0.066 0.000 0.269 33 T C 1.179 175.890 174.700 0.018 0.000 1.091 33 T CA 1.564 63.679 62.100 0.024 0.000 1.128 33 T CB -0.357 68.578 68.868 0.111 0.000 0.891 33 T HN 0.894 nan 8.240 nan 0.000 0.492 34 W N 0.617 121.972 121.300 0.092 0.000 3.139 34 W HA 0.418 5.120 4.660 0.070 0.000 0.260 34 W C 0.561 177.122 176.519 0.070 0.000 1.312 34 W CA -1.150 56.235 57.345 0.067 0.000 1.606 34 W CB -1.065 28.423 29.460 0.045 0.000 1.118 34 W HN 0.233 nan 8.180 nan 0.000 0.675 35 C N 3.853 123.053 119.300 -0.167 0.000 2.464 35 C HA 0.554 5.053 4.460 0.066 0.000 0.370 35 C C 2.143 177.151 174.990 0.031 0.000 1.267 35 C CA 0.627 59.585 59.018 -0.100 0.000 1.781 35 C CB 0.135 27.595 27.740 -0.466 0.000 2.431 35 C HN 0.484 nan 8.230 nan 0.000 0.556 36 G N 6.706 115.568 108.800 0.104 0.000 2.480 36 G HA2 -0.097 3.902 3.960 0.066 0.000 0.216 36 G HA3 -0.097 3.902 3.960 0.066 0.000 0.216 36 G C -0.683 174.245 174.900 0.047 0.000 1.200 36 G CA 1.161 46.308 45.100 0.078 0.000 0.782 36 G HN 0.647 nan 8.290 nan 0.000 0.554 37 P HA -0.073 nan 4.420 nan 0.000 0.216 37 P C 1.926 179.239 177.300 0.022 0.000 1.153 37 P CA 1.273 64.397 63.100 0.039 0.000 0.858 37 P CB -0.186 31.546 31.700 0.052 0.000 0.789 38 C N -1.097 118.210 119.300 0.011 0.000 2.429 38 C HA -0.159 4.340 4.460 0.066 0.000 0.277 38 C C 2.704 177.673 174.990 -0.035 0.000 1.262 38 C CA 0.857 59.876 59.018 0.002 0.000 1.733 38 C CB -1.817 25.942 27.740 0.031 0.000 2.010 38 C HN 0.331 nan 8.230 nan 0.000 0.483 39 Q N 0.301 120.093 119.800 -0.013 0.000 2.084 39 Q HA -0.156 4.224 4.340 0.066 0.000 0.202 39 Q C 2.475 178.457 176.000 -0.029 0.000 0.978 39 Q CA 1.434 57.225 55.803 -0.020 0.000 0.844 39 Q CB -0.184 28.563 28.738 0.016 0.000 0.898 39 Q HN 0.663 nan 8.270 nan 0.000 0.426 40 R N 0.055 120.549 120.500 -0.010 0.000 2.073 40 R HA -0.106 4.273 4.340 0.066 0.000 0.229 40 R C 2.294 178.582 176.300 -0.021 0.000 1.120 40 R CA 0.844 56.939 56.100 -0.008 0.000 0.967 40 R CB -0.369 29.937 30.300 0.009 0.000 0.862 40 R HN 0.162 nan 8.270 nan 0.000 0.436 41 L N 0.676 121.886 121.223 -0.022 0.000 2.046 41 L HA -0.015 4.365 4.340 0.066 0.000 0.208 41 L C 2.096 178.918 176.870 -0.081 0.000 1.077 41 L CA 2.105 56.927 54.840 -0.031 0.000 0.747 41 L CB -1.017 41.032 42.059 -0.016 0.000 0.896 41 L HN 0.180 nan 8.230 nan 0.000 0.432 42 G N -1.251 107.473 108.800 -0.127 0.000 2.448 42 G HA2 -0.330 3.670 3.960 0.066 0.000 0.219 42 G HA3 -0.330 3.670 3.960 0.066 0.000 0.219 42 G C 1.490 176.316 174.900 -0.123 0.000 1.127 42 G CA 0.748 45.738 45.100 -0.183 0.000 0.766 42 G HN 0.610 nan 8.290 nan 0.000 0.552 43 Q N -0.481 119.270 119.800 -0.082 0.000 2.172 43 Q HA 0.063 4.442 4.340 0.066 0.000 0.200 43 Q C 2.099 178.062 176.000 -0.063 0.000 0.964 43 Q CA 0.724 56.490 55.803 -0.061 0.000 0.855 43 Q CB -0.117 28.597 28.738 -0.038 0.000 0.918 43 Q HN 0.468 nan 8.270 nan 0.000 0.444 44 I N 0.140 120.671 120.570 -0.065 0.000 3.708 44 I HA -0.041 4.168 4.170 0.066 0.000 0.302 44 I C 1.685 177.742 176.117 -0.100 0.000 1.255 44 I CA 0.227 61.489 61.300 -0.064 0.000 1.362 44 I CB -0.005 37.973 38.000 -0.037 0.000 1.100 44 I HN 0.325 nan 8.210 nan 0.000 0.434 45 L N 1.902 123.052 121.223 -0.122 0.000 2.043 45 L HA -0.158 4.222 4.340 0.066 0.000 0.212 45 L C -0.448 176.248 176.870 -0.290 0.000 1.075 45 L CA 1.828 56.551 54.840 -0.196 0.000 0.752 45 L CB -2.005 39.947 42.059 -0.178 0.000 0.891 45 L HN 0.185 nan 8.230 nan 0.000 0.432 46 P HA -0.172 nan 4.420 nan 0.000 0.216 46 P C 1.886 179.068 177.300 -0.196 0.000 1.150 46 P CA 1.469 64.452 63.100 -0.196 0.000 0.837 46 P CB 0.072 31.706 31.700 -0.111 0.000 0.786 47 S N -1.175 114.434 115.700 -0.152 0.000 2.368 47 S HA -0.123 4.387 4.470 0.066 0.000 0.225 47 S C 1.828 176.338 174.600 -0.149 0.000 1.030 47 S CA 1.004 59.132 58.200 -0.120 0.000 0.999 47 S CB -0.993 62.160 63.200 -0.079 0.000 0.844 47 S HN -0.034 nan 8.310 nan 0.000 0.459 48 I N 1.451 121.899 120.570 -0.202 0.000 2.226 48 I HA -0.153 4.057 4.170 0.066 0.000 0.245 48 I C 2.754 178.633 176.117 -0.396 0.000 1.100 48 I CA 1.111 62.283 61.300 -0.213 0.000 1.374 48 I CB -0.549 37.353 38.000 -0.164 0.000 1.057 48 I HN 0.352 nan 8.210 nan 0.000 0.413 49 A N 0.299 122.674 122.820 -0.742 0.000 1.898 49 A HA -0.252 4.107 4.320 0.066 0.000 0.216 49 A C 2.322 179.764 177.584 -0.238 0.000 1.181 49 A CA 1.793 53.327 52.037 -0.838 0.000 0.620 49 A CB -0.601 17.907 19.000 -0.819 0.000 0.819 49 A HN 0.480 nan 8.150 nan 0.000 0.442 50 E N -0.246 119.847 120.200 -0.178 0.000 2.110 50 E HA -0.098 4.292 4.350 0.066 0.000 0.193 50 E C 1.876 178.457 176.600 -0.032 0.000 0.988 50 E CA 0.911 57.266 56.400 -0.076 0.000 0.804 50 E CB -0.183 29.475 29.700 -0.070 0.000 0.745 50 E HN 0.548 nan 8.360 nan 0.000 0.458 51 A N 0.368 123.167 122.820 -0.036 0.000 2.208 51 A HA 0.026 4.385 4.320 0.066 0.000 0.209 51 A C 0.608 178.221 177.584 0.048 0.000 1.161 51 A CA 0.214 52.253 52.037 0.004 0.000 0.782 51 A CB 0.197 19.196 19.000 -0.002 0.000 0.816 51 A HN 0.152 nan 8.150 nan 0.000 0.477 52 N N 0.071 118.824 118.700 0.088 0.000 2.765 52 N HA 0.136 4.915 4.740 0.066 0.000 0.277 52 N C -0.221 175.416 175.510 0.211 0.000 1.750 52 N CA -0.216 52.938 53.050 0.175 0.000 0.827 52 N CB 1.008 39.672 38.487 0.295 0.000 1.200 52 N HN 0.294 nan 8.380 nan 0.000 0.494 53 K N 0.298 120.773 120.400 0.125 0.000 2.439 53 K HA -0.076 4.284 4.320 0.066 0.000 0.197 53 K C 0.803 177.465 176.600 0.104 0.000 1.041 53 K CA 0.814 57.168 56.287 0.112 0.000 0.970 53 K CB 0.224 32.762 32.500 0.064 0.000 0.773 53 K HN 0.379 nan 8.250 nan 0.000 0.479 54 D N 0.693 121.151 120.400 0.097 0.000 2.348 54 D HA -0.075 4.605 4.640 0.066 0.000 0.216 54 D C 0.810 177.148 176.300 0.064 0.000 0.970 54 D CA 0.201 54.244 54.000 0.071 0.000 0.889 54 D CB -0.178 40.659 40.800 0.062 0.000 0.912 54 D HN -0.043 nan 8.370 nan 0.000 0.524 55 V N -0.053 119.917 119.914 0.094 0.000 2.628 55 V HA 0.471 4.630 4.120 0.066 0.000 0.306 55 V C -0.775 175.284 176.094 -0.057 0.000 1.045 55 V CA -0.520 61.766 62.300 -0.024 0.000 0.905 55 V CB 2.075 33.837 31.823 -0.102 0.000 0.997 55 V HN 0.014 nan 8.190 nan 0.000 0.436 56 T N 7.561 122.004 114.554 -0.184 0.000 2.744 56 T HA 0.548 4.937 4.350 0.066 0.000 0.291 56 T C -0.779 173.744 174.700 -0.295 0.000 0.957 56 T CA 0.290 62.322 62.100 -0.113 0.000 1.002 56 T CB 0.251 69.068 68.868 -0.085 0.000 0.919 56 T HN 0.463 nan 8.240 nan 0.000 0.468 57 F N 4.011 123.908 119.950 -0.088 0.000 2.385 57 F HA 0.464 5.026 4.527 0.060 0.000 0.360 57 F C 0.198 175.894 175.800 -0.173 0.000 1.122 57 F CA -1.224 56.696 58.000 -0.133 0.000 1.090 57 F CB 0.794 39.722 39.000 -0.120 0.000 1.150 57 F HN 0.271 nan 8.300 nan 0.000 0.472 58 I N 4.237 124.745 120.570 -0.103 0.000 2.355 58 I HA 0.290 4.499 4.170 0.066 0.000 0.288 58 I C -0.247 175.764 176.117 -0.176 0.000 0.999 58 I CA -0.909 60.298 61.300 -0.155 0.000 1.163 58 I CB 1.379 39.227 38.000 -0.253 0.000 1.316 58 I HN 0.495 nan 8.210 nan 0.000 0.454 59 K N 5.106 125.448 120.400 -0.098 0.000 2.185 59 K HA 0.638 4.998 4.320 0.066 0.000 0.269 59 K C -0.862 175.826 176.600 0.146 0.000 0.987 59 K CA -0.598 55.700 56.287 0.018 0.000 0.865 59 K CB 2.452 34.961 32.500 0.014 0.000 1.090 59 K HN 0.289 nan 8.250 nan 0.000 0.450 60 V N 3.134 123.101 119.914 0.087 0.000 2.357 60 V HA 0.039 4.199 4.120 0.066 0.000 0.281 60 V C -0.484 175.531 176.094 -0.132 0.000 1.015 60 V CA -0.966 61.320 62.300 -0.024 0.000 0.827 60 V CB 1.248 32.795 31.823 -0.458 0.000 1.018 60 V HN 0.728 nan 8.190 nan 0.000 0.432 61 D N 3.724 123.953 120.400 -0.285 0.000 2.358 61 D HA 0.060 4.739 4.640 0.066 0.000 0.258 61 D C 1.232 177.346 176.300 -0.310 0.000 1.223 61 D CA 0.043 53.577 54.000 -0.776 0.000 0.886 61 D CB 2.066 42.558 40.800 -0.512 0.000 1.120 61 D HN 0.431 nan 8.370 nan 0.000 0.482 62 V N 1.574 121.310 119.914 -0.296 0.000 2.809 62 V HA -0.096 4.064 4.120 0.066 0.000 0.256 62 V C 1.370 177.451 176.094 -0.021 0.000 1.080 62 V CA 1.121 63.388 62.300 -0.055 0.000 1.102 62 V CB -0.152 31.661 31.823 -0.015 0.000 0.705 62 V HN 0.337 nan 8.190 nan 0.000 0.475 63 D N 0.915 121.278 120.400 -0.061 0.000 2.149 63 D HA -0.046 4.634 4.640 0.066 0.000 0.201 63 D C 2.180 178.485 176.300 0.008 0.000 0.972 63 D CA 1.321 55.329 54.000 0.013 0.000 0.835 63 D CB -0.010 40.818 40.800 0.045 0.000 0.966 63 D HN 0.521 nan 8.370 nan 0.000 0.476 64 K N 0.168 120.555 120.400 -0.022 0.000 2.314 64 K HA 0.093 4.453 4.320 0.066 0.000 0.198 64 K C 0.351 176.961 176.600 0.017 0.000 1.045 64 K CA 0.346 56.629 56.287 -0.006 0.000 0.988 64 K CB 0.535 33.022 32.500 -0.021 0.000 0.783 64 K HN 0.006 nan 8.250 nan 0.000 0.484 65 N N 0.661 119.386 118.700 0.042 0.000 2.696 65 N HA 0.077 4.856 4.740 0.066 0.000 0.308 65 N C 0.614 176.199 175.510 0.125 0.000 1.915 65 N CA -0.021 53.095 53.050 0.110 0.000 0.906 65 N CB 1.468 40.076 38.487 0.202 0.000 1.284 65 N HN 0.127 nan 8.380 nan 0.000 0.488 66 G N 1.559 110.409 108.800 0.083 0.000 2.418 66 G HA2 -0.265 3.734 3.960 0.066 0.000 0.217 66 G HA3 -0.265 3.734 3.960 0.066 0.000 0.217 66 G C 1.509 176.457 174.900 0.079 0.000 1.158 66 G CA 0.708 45.852 45.100 0.073 0.000 0.771 66 G HN 0.278 nan 8.290 nan 0.000 0.545 67 N N 1.326 120.078 118.700 0.086 0.000 2.120 67 N HA -0.057 4.723 4.740 0.066 0.000 0.188 67 N C 2.467 178.053 175.510 0.127 0.000 1.024 67 N CA 1.373 54.474 53.050 0.084 0.000 0.852 67 N CB -0.645 37.892 38.487 0.083 0.000 1.003 67 N HN 0.317 nan 8.380 nan 0.000 0.424 68 A N 0.868 123.813 122.820 0.208 0.000 1.883 68 A HA -0.018 4.341 4.320 0.066 0.000 0.217 68 A C 2.347 180.108 177.584 0.294 0.000 1.186 68 A CA 2.174 54.400 52.037 0.315 0.000 0.624 68 A CB -1.064 18.149 19.000 0.356 0.000 0.822 68 A HN 0.325 nan 8.150 nan 0.000 0.444 69 A N -0.019 122.935 122.820 0.222 0.000 1.877 69 A HA -0.177 4.182 4.320 0.066 0.000 0.216 69 A C 1.769 179.319 177.584 -0.056 0.000 1.186 69 A CA 1.944 54.004 52.037 0.040 0.000 0.620 69 A CB -0.647 18.399 19.000 0.077 0.000 0.822 69 A HN 0.469 nan 8.150 nan 0.000 0.443 70 D N 0.115 120.512 120.400 -0.006 0.000 2.117 70 D HA -0.026 4.653 4.640 0.066 0.000 0.197 70 D C 2.125 178.374 176.300 -0.085 0.000 0.987 70 D CA 1.550 55.528 54.000 -0.038 0.000 0.829 70 D CB -0.440 40.351 40.800 -0.015 0.000 0.961 70 D HN 0.434 nan 8.370 nan 0.000 0.460 71 A N -0.384 122.366 122.820 -0.116 0.000 2.014 71 A HA -0.150 4.209 4.320 0.066 0.000 0.218 71 A C 1.928 179.279 177.584 -0.388 0.000 1.163 71 A CA 0.665 52.497 52.037 -0.342 0.000 0.652 71 A CB -0.773 17.880 19.000 -0.578 0.000 0.808 71 A HN 0.273 nan 8.150 nan 0.000 0.449 72 Y N -0.090 120.070 120.300 -0.234 0.000 2.583 72 Y HA 0.254 4.842 4.550 0.063 0.000 0.293 72 Y C 1.618 177.362 175.900 -0.260 0.000 1.157 72 Y CA 0.696 58.689 58.100 -0.178 0.000 1.315 72 Y CB 0.084 38.415 38.460 -0.215 0.000 1.021 72 Y HN 0.465 nan 8.280 nan 0.000 0.536 73 G N 0.162 108.892 108.800 -0.116 0.000 2.132 73 G HA2 -0.241 3.759 3.960 0.066 0.000 0.228 73 G HA3 -0.241 3.759 3.960 0.066 0.000 0.228 73 G C -0.286 174.591 174.900 -0.038 0.000 1.000 73 G CA 0.174 45.224 45.100 -0.083 0.000 0.693 73 G HN 0.156 nan 8.290 nan 0.000 0.515 74 V N 1.231 121.077 119.914 -0.113 0.000 2.583 74 V HA 0.591 4.751 4.120 0.066 0.000 0.287 74 V C 1.265 177.330 176.094 -0.048 0.000 1.051 74 V CA 0.886 63.115 62.300 -0.118 0.000 1.010 74 V CB 1.385 32.972 31.823 -0.394 0.000 0.988 74 V HN 0.867 nan 8.190 nan 0.000 0.478 75 S N 2.608 118.307 115.700 -0.002 0.000 3.600 75 S HA 0.216 4.726 4.470 0.066 0.000 0.179 75 S C 0.740 175.366 174.600 0.043 0.000 0.816 75 S CA -0.135 58.077 58.200 0.022 0.000 0.916 75 S CB 0.141 63.356 63.200 0.026 0.000 1.164 75 S HN 0.519 nan 8.310 nan 0.000 0.709 76 S N 2.186 117.914 115.700 0.047 0.000 2.585 76 S HA 0.639 5.149 4.470 0.066 0.000 0.273 76 S C 0.076 174.707 174.600 0.050 0.000 1.339 76 S CA -0.334 57.902 58.200 0.060 0.000 1.028 76 S CB 0.127 63.362 63.200 0.058 0.000 0.906 76 S HN 0.593 nan 8.310 nan 0.000 0.528 77 I N -0.703 119.900 120.570 0.055 0.000 3.042 77 I HA 0.646 4.855 4.170 0.066 0.000 0.310 77 I C -2.825 173.317 176.117 0.042 0.000 1.117 77 I CA -3.124 58.202 61.300 0.042 0.000 1.003 77 I CB 2.002 40.004 38.000 0.004 0.000 1.228 77 I HN 0.318 nan 8.210 nan 0.000 0.443 78 P HA 0.235 nan 4.420 nan 0.000 0.276 78 P C -0.891 176.430 177.300 0.034 0.000 1.230 78 P CA -0.077 63.063 63.100 0.067 0.000 0.776 78 P CB 1.257 32.995 31.700 0.063 0.000 0.888 79 A N 4.880 127.744 122.820 0.074 0.000 2.258 79 A HA 0.536 4.895 4.320 0.066 0.000 0.316 79 A C -0.462 177.074 177.584 -0.081 0.000 1.279 79 A CA -0.598 51.421 52.037 -0.031 0.000 0.876 79 A CB 0.206 19.266 19.000 0.100 0.000 1.170 79 A HN 0.402 nan 8.150 nan 0.000 0.520 80 L N 2.535 123.443 121.223 -0.526 0.000 2.317 80 L HA 0.632 5.011 4.340 0.066 0.000 0.281 80 L C -1.046 175.306 176.870 -0.863 0.000 1.024 80 L CA -0.079 54.374 54.840 -0.644 0.000 0.810 80 L CB 0.694 42.134 42.059 -1.031 0.000 1.240 80 L HN 0.647 nan 8.230 nan 0.000 0.427 81 F N 2.578 122.355 119.950 -0.287 0.000 2.562 81 F HA 0.410 4.978 4.527 0.069 0.000 0.319 81 F C -0.277 175.392 175.800 -0.218 0.000 1.154 81 F CA -0.471 57.457 58.000 -0.120 0.000 0.931 81 F CB 1.497 40.535 39.000 0.063 0.000 1.198 81 F HN 0.134 nan 8.300 nan 0.000 0.444 82 F N 3.823 123.855 119.950 0.137 0.000 2.404 82 F HA 0.619 5.187 4.527 0.068 0.000 0.358 82 F C 0.219 176.037 175.800 0.030 0.000 1.120 82 F CA -0.773 57.278 58.000 0.085 0.000 1.144 82 F CB 1.146 40.263 39.000 0.194 0.000 1.133 82 F HN 0.265 nan 8.300 nan 0.000 0.495 83 V N 1.098 121.088 119.914 0.127 0.000 3.102 83 V HA 0.755 4.915 4.120 0.066 0.000 0.312 83 V C -1.143 174.945 176.094 -0.010 0.000 1.135 83 V CA -1.063 61.266 62.300 0.049 0.000 1.022 83 V CB 2.194 34.050 31.823 0.055 0.000 1.056 83 V HN 0.685 nan 8.190 nan 0.000 0.436 84 K N 1.273 121.654 120.400 -0.033 0.000 2.543 84 K HA 0.410 4.769 4.320 0.066 0.000 0.255 84 K C -1.058 175.519 176.600 -0.038 0.000 0.934 84 K CA -0.752 55.508 56.287 -0.044 0.000 0.810 84 K CB 2.386 34.846 32.500 -0.067 0.000 1.315 84 K HN 0.978 nan 8.250 nan 0.000 0.433 85 K N 2.693 123.072 120.400 -0.035 0.000 2.451 85 K HA -0.030 4.329 4.320 0.066 0.000 0.280 85 K C -0.935 175.648 176.600 -0.028 0.000 1.020 85 K CA 0.489 56.758 56.287 -0.031 0.000 1.008 85 K CB 0.646 33.130 32.500 -0.028 0.000 0.917 85 K HN 0.622 nan 8.250 nan 0.000 0.478 86 E N 3.731 123.915 120.200 -0.026 0.000 2.325 86 E HA 0.238 4.628 4.350 0.066 0.000 0.248 86 E C 0.120 176.708 176.600 -0.020 0.000 0.912 86 E CA -0.012 56.374 56.400 -0.024 0.000 0.782 86 E CB 0.720 30.405 29.700 -0.026 0.000 1.264 86 E HN 0.949 nan 8.360 nan 0.000 0.417 87 G N 4.640 113.430 108.800 -0.017 0.000 2.591 87 G HA2 -0.410 3.590 3.960 0.066 0.000 0.298 87 G HA3 -0.410 3.590 3.960 0.066 0.000 0.298 87 G C 0.480 175.371 174.900 -0.015 0.000 1.195 87 G CA 0.566 45.658 45.100 -0.014 0.000 0.989 87 G HN 0.725 nan 8.290 nan 0.000 0.551 88 N N 2.069 120.760 118.700 -0.015 0.000 2.276 88 N HA 0.232 5.011 4.740 0.066 0.000 0.212 88 N C 0.282 175.780 175.510 -0.020 0.000 1.127 88 N CA 0.868 53.908 53.050 -0.016 0.000 0.834 88 N CB 0.490 38.969 38.487 -0.013 0.000 1.014 88 N HN 0.816 nan 8.380 nan 0.000 0.491 89 E N -0.094 120.093 120.200 -0.022 0.000 2.359 89 E HA 0.437 4.827 4.350 0.066 0.000 0.266 89 E C -0.672 175.911 176.600 -0.028 0.000 0.920 89 E CA -0.934 55.450 56.400 -0.026 0.000 0.788 89 E CB 1.970 31.656 29.700 -0.024 0.000 1.279 89 E HN -0.050 nan 8.360 nan 0.000 0.438 90 I N 1.967 122.518 120.570 -0.032 0.000 2.336 90 I HA 0.227 4.436 4.170 0.066 0.000 0.292 90 I C 0.082 176.185 176.117 -0.024 0.000 0.991 90 I CA -0.485 60.798 61.300 -0.028 0.000 1.227 90 I CB 0.939 38.924 38.000 -0.025 0.000 1.366 90 I HN 0.315 nan 8.210 nan 0.000 0.466 91 K N 4.690 125.076 120.400 -0.023 0.000 2.211 91 K HA 0.377 4.736 4.320 0.066 0.000 0.275 91 K C -0.577 176.019 176.600 -0.007 0.000 1.024 91 K CA -0.290 55.984 56.287 -0.022 0.000 0.887 91 K CB 0.975 33.451 32.500 -0.039 0.000 1.084 91 K HN 0.549 nan 8.250 nan 0.000 0.463 92 T N 5.445 120.012 114.554 0.021 0.000 2.743 92 T HA 0.239 4.628 4.350 0.066 0.000 0.293 92 T C 1.386 176.110 174.700 0.039 0.000 0.945 92 T CA -0.390 61.757 62.100 0.077 0.000 1.030 92 T CB 0.718 69.675 68.868 0.149 0.000 0.912 92 T HN 0.509 nan 8.240 nan 0.000 0.483 93 L N 1.576 122.800 121.223 0.001 0.000 2.298 93 L HA 0.369 4.749 4.340 0.066 0.000 0.209 93 L C 0.649 177.570 176.870 0.085 0.000 1.084 93 L CA 0.403 55.156 54.840 -0.145 0.000 0.816 93 L CB 0.249 41.902 42.059 -0.677 0.000 0.967 93 L HN 0.516 nan 8.230 nan 0.000 0.460 94 D N -0.769 119.789 120.400 0.263 0.000 2.654 94 D HA 0.337 5.016 4.640 0.066 0.000 0.231 94 D C -1.686 174.825 176.300 0.353 0.000 1.239 94 D CA -0.388 53.840 54.000 0.380 0.000 0.790 94 D CB 1.522 42.651 40.800 0.549 0.000 1.480 94 D HN 0.097 nan 8.370 nan 0.000 0.442 95 Q N 0.827 120.790 119.800 0.273 0.000 2.353 95 Q HA 0.677 5.056 4.340 0.066 0.000 0.275 95 Q C -1.544 174.504 176.000 0.080 0.000 1.029 95 Q CA -1.017 54.760 55.803 -0.044 0.000 0.848 95 Q CB 2.107 30.774 28.738 -0.118 0.000 1.390 95 Q HN 0.427 nan 8.270 nan 0.000 0.401 96 F N -1.995 117.838 119.950 -0.195 0.000 2.770 96 F HA 0.741 5.300 4.527 0.053 0.000 0.313 96 F C -1.983 173.732 175.800 -0.142 0.000 1.154 96 F CA -1.203 56.730 58.000 -0.113 0.000 0.923 96 F CB 0.872 39.861 39.000 -0.019 0.000 1.301 96 F HN 0.314 nan 8.300 nan 0.000 0.449 97 V N 1.582 121.577 119.914 0.134 0.000 2.513 97 V HA 0.938 5.097 4.120 0.066 0.000 0.299 97 V C 0.275 176.485 176.094 0.193 0.000 1.035 97 V CA 0.161 62.505 62.300 0.074 0.000 0.889 97 V CB 0.758 32.608 31.823 0.045 0.000 0.988 97 V HN 1.605 nan 8.190 nan 0.000 0.440 98 G N 3.528 112.425 108.800 0.161 0.000 2.484 98 G HA2 0.355 4.355 3.960 0.066 0.000 0.685 98 G HA3 0.355 4.355 3.960 0.066 0.000 0.685 98 G C -0.271 174.751 174.900 0.204 0.000 1.294 98 G CA -0.341 44.856 45.100 0.163 0.000 0.879 98 G HN 1.450 nan 8.290 nan 0.000 0.646 99 A N 0.533 123.434 122.820 0.135 0.000 3.074 99 A HA 0.496 4.855 4.320 0.066 0.000 0.251 99 A C 0.559 178.218 177.584 0.125 0.000 1.695 99 A CA 0.567 52.679 52.037 0.125 0.000 1.343 99 A CB -0.163 18.880 19.000 0.071 0.000 1.078 99 A HN 0.693 nan 8.150 nan 0.000 0.644 100 D N 1.367 121.878 120.400 0.185 0.000 2.508 100 D HA 0.188 4.868 4.640 0.066 0.000 0.224 100 D C 1.125 177.481 176.300 0.093 0.000 1.171 100 D CA 0.004 54.043 54.000 0.065 0.000 1.006 100 D CB 0.449 41.173 40.800 -0.126 0.000 1.073 100 D HN 0.132 nan 8.370 nan 0.000 0.513 101 V N 2.513 122.473 119.914 0.077 0.000 2.343 101 V HA -0.225 3.934 4.120 0.066 0.000 0.247 101 V C 2.409 178.540 176.094 0.061 0.000 1.051 101 V CA 1.566 63.917 62.300 0.085 0.000 1.036 101 V CB -0.350 31.504 31.823 0.051 0.000 0.654 101 V HN 0.440 nan 8.190 nan 0.000 0.451 102 S N -0.658 115.048 115.700 0.010 0.000 2.382 102 S HA -0.219 4.290 4.470 0.066 0.000 0.228 102 S C 2.105 176.678 174.600 -0.044 0.000 1.027 102 S CA 1.729 59.918 58.200 -0.019 0.000 0.991 102 S CB -0.346 62.831 63.200 -0.039 0.000 0.823 102 S HN 0.568 nan 8.310 nan 0.000 0.469 103 R N 0.876 121.324 120.500 -0.088 0.000 2.092 103 R HA 0.056 4.435 4.340 0.066 0.000 0.231 103 R C 2.117 178.427 176.300 0.015 0.000 1.119 103 R CA 1.013 57.015 56.100 -0.162 0.000 0.970 103 R CB -0.323 29.692 30.300 -0.474 0.000 0.864 103 R HN 0.357 nan 8.270 nan 0.000 0.440 104 I N 1.065 121.772 120.570 0.228 0.000 2.127 104 I HA -0.328 3.881 4.170 0.066 0.000 0.241 104 I C 2.230 178.506 176.117 0.266 0.000 1.075 104 I CA 1.666 63.249 61.300 0.472 0.000 1.334 104 I CB -0.239 38.032 38.000 0.450 0.000 1.040 104 I HN 0.197 nan 8.210 nan 0.000 0.405 105 K N 0.727 121.209 120.400 0.136 0.000 2.057 105 K HA -0.158 4.201 4.320 0.066 0.000 0.207 105 K C 2.249 178.825 176.600 -0.039 0.000 1.049 105 K CA 1.560 57.886 56.287 0.065 0.000 0.931 105 K CB -0.295 32.228 32.500 0.038 0.000 0.714 105 K HN 0.334 nan 8.250 nan 0.000 0.440 106 A N 1.867 124.630 122.820 -0.095 0.000 1.902 106 A HA -0.199 4.160 4.320 0.066 0.000 0.217 106 A C 1.620 178.988 177.584 -0.360 0.000 1.181 106 A CA 1.865 53.791 52.037 -0.186 0.000 0.623 106 A CB -0.405 18.490 19.000 -0.175 0.000 0.818 106 A HN 0.167 nan 8.150 nan 0.000 0.443 107 D N 0.051 120.166 120.400 -0.475 0.000 2.117 107 D HA -0.115 4.564 4.640 0.066 0.000 0.197 107 D C 1.810 177.545 176.300 -0.941 0.000 0.987 107 D CA 1.134 54.519 54.000 -1.025 0.000 0.829 107 D CB -0.353 39.749 40.800 -1.164 0.000 0.961 107 D HN 0.513 nan 8.370 nan 0.000 0.460 108 I N 1.059 121.388 120.570 -0.401 0.000 2.163 108 I HA -0.250 3.959 4.170 0.066 0.000 0.243 108 I C 2.242 178.297 176.117 -0.104 0.000 1.085 108 I CA 1.248 62.495 61.300 -0.089 0.000 1.347 108 I CB -0.174 37.906 38.000 0.133 0.000 1.044 108 I HN 0.011 nan 8.210 nan 0.000 0.408 109 E N 0.431 120.546 120.200 -0.143 0.000 2.106 109 E HA -0.250 4.140 4.350 0.066 0.000 0.192 109 E C 2.149 178.664 176.600 -0.142 0.000 0.984 109 E CA 0.985 57.322 56.400 -0.104 0.000 0.806 109 E CB -0.040 29.605 29.700 -0.093 0.000 0.750 109 E HN 0.369 nan 8.360 nan 0.000 0.458 110 K N 0.213 120.438 120.400 -0.291 0.000 2.062 110 K HA -0.099 4.260 4.320 0.066 0.000 0.205 110 K C 1.808 178.325 176.600 -0.138 0.000 1.051 110 K CA 0.950 57.067 56.287 -0.284 0.000 0.941 110 K CB 0.011 32.216 32.500 -0.492 0.000 0.719 110 K HN -0.007 nan 8.250 nan 0.000 0.440 111 F N 1.733 121.626 119.950 -0.095 0.000 2.234 111 F HA 0.018 4.582 4.527 0.062 0.000 0.299 111 F C 1.473 177.251 175.800 -0.037 0.000 1.087 111 F CA 0.676 58.633 58.000 -0.073 0.000 1.340 111 F CB -0.703 38.235 39.000 -0.104 0.000 1.031 111 F HN -0.014 nan 8.300 nan 0.000 0.500 112 K N 0.000 120.469 120.400 0.114 0.000 2.780 112 K HA 0.000 4.359 4.320 0.066 0.000 0.191 112 K CA 0.000 56.330 56.287 0.071 0.000 0.838 112 K CB 0.000 32.528 32.500 0.046 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543