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 3ci0_1_I DATA FIRST_RESID 31 DATA SEQUENCE QHVLEEKTVA GWVAENQTAL LYLXTRGQRA VRQQGESDXA GSRWYWRTTP DATA SEQUENCE LSTGNAXLQA VDIEVSLHED FSSVIQSRRA WFSA 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 31 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 31 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 32 H N 0.145 119.219 119.070 0.008 0.000 2.387 32 H HA -0.022 4.536 4.556 0.002 0.000 0.299 32 H C 1.689 177.027 175.328 0.015 0.000 1.099 32 H CA 1.763 57.819 56.048 0.014 0.000 1.315 32 H CB -0.564 29.208 29.762 0.017 0.000 1.380 32 H HN 0.198 nan 8.280 nan 0.000 0.513 33 V N 1.332 120.863 119.914 -0.639 0.000 2.488 33 V HA -0.107 4.014 4.120 0.002 0.000 0.246 33 V C 2.883 178.868 176.094 -0.180 0.000 1.046 33 V CA 0.807 62.898 62.300 -0.348 0.000 1.053 33 V CB -0.457 31.119 31.823 -0.412 0.000 0.679 33 V HN 0.261 nan 8.190 nan 0.000 0.458 34 L N -0.261 120.851 121.223 -0.186 0.000 2.042 34 L HA -0.232 4.110 4.340 0.002 0.000 0.210 34 L C 2.514 179.306 176.870 -0.130 0.000 1.076 34 L CA 2.125 56.888 54.840 -0.128 0.000 0.749 34 L CB -0.572 41.428 42.059 -0.099 0.000 0.893 34 L HN 0.396 nan 8.230 nan 0.000 0.432 35 E N -0.343 119.797 120.200 -0.100 0.000 2.072 35 E HA -0.257 4.094 4.350 0.002 0.000 0.191 35 E C 2.083 178.605 176.600 -0.130 0.000 0.985 35 E CA 1.072 57.410 56.400 -0.104 0.000 0.801 35 E CB -0.009 29.678 29.700 -0.022 0.000 0.750 35 E HN 0.431 nan 8.360 nan 0.000 0.452 36 E N 1.232 121.411 120.200 -0.035 0.000 2.051 36 E HA -0.228 4.124 4.350 0.002 0.000 0.192 36 E C 1.818 178.345 176.600 -0.121 0.000 0.991 36 E CA 1.204 57.632 56.400 0.047 0.000 0.799 36 E CB 0.156 29.947 29.700 0.151 0.000 0.748 36 E HN 0.065 nan 8.360 nan 0.000 0.449 37 K N -0.423 119.894 120.400 -0.139 0.000 2.097 37 K HA -0.081 4.241 4.320 0.002 0.000 0.205 37 K C 2.234 178.635 176.600 -0.331 0.000 1.050 37 K CA 1.607 57.786 56.287 -0.180 0.000 0.938 37 K CB -0.086 32.344 32.500 -0.117 0.000 0.718 37 K HN 0.111 nan 8.250 nan 0.000 0.442 38 T N 1.025 115.342 114.554 -0.394 0.000 2.652 38 T HA -0.137 4.215 4.350 0.002 0.000 0.267 38 T C 1.997 175.979 174.700 -1.196 0.000 1.039 38 T CA 1.527 63.243 62.100 -0.640 0.000 1.153 38 T CB -0.227 68.319 68.868 -0.536 0.000 0.863 38 T HN -0.051 nan 8.240 nan 0.000 0.428 39 V N 1.672 120.924 119.914 -1.103 0.000 2.358 39 V HA -0.119 4.003 4.120 0.002 0.000 0.246 39 V C 2.893 178.335 176.094 -1.087 0.000 1.047 39 V CA 1.554 63.136 62.300 -1.195 0.000 1.035 39 V CB -1.261 30.158 31.823 -0.673 0.000 0.658 39 V HN 0.529 nan 8.190 nan 0.000 0.452 40 A N 0.783 122.940 122.820 -1.104 0.000 1.940 40 A HA -0.116 4.206 4.320 0.002 0.000 0.219 40 A C 2.429 179.760 177.584 -0.422 0.000 1.176 40 A CA 1.929 53.456 52.037 -0.850 0.000 0.631 40 A CB -1.251 17.480 19.000 -0.449 0.000 0.814 40 A HN 0.537 nan 8.150 nan 0.000 0.446 41 G N -1.246 107.320 108.800 -0.391 0.000 2.442 41 G HA2 -0.254 3.708 3.960 0.002 0.000 0.219 41 G HA3 -0.254 3.708 3.960 0.002 0.000 0.219 41 G C 1.326 176.184 174.900 -0.071 0.000 1.141 41 G CA 1.031 46.002 45.100 -0.215 0.000 0.763 41 G HN 0.601 nan 8.290 nan 0.000 0.554 42 W N 0.567 121.752 121.300 -0.193 0.000 2.381 42 W HA 0.004 4.665 4.660 0.002 0.000 0.301 42 W C 2.564 178.988 176.519 -0.158 0.000 1.205 42 W CA 0.496 57.745 57.345 -0.159 0.000 1.285 42 W CB -1.313 28.049 29.460 -0.163 0.000 1.133 42 W HN 0.067 nan 8.180 nan 0.000 0.521 43 V N 1.111 121.026 119.914 0.001 0.000 2.332 43 V HA -0.299 3.822 4.120 0.002 0.000 0.248 43 V C 2.566 178.638 176.094 -0.037 0.000 1.055 43 V CA 2.427 64.705 62.300 -0.037 0.000 1.038 43 V CB -1.635 30.152 31.823 -0.061 0.000 0.651 43 V HN 0.130 nan 8.190 nan 0.000 0.450 44 A N -0.473 122.339 122.820 -0.012 0.000 1.877 44 A HA -0.197 4.124 4.320 0.002 0.000 0.216 44 A C 2.214 179.801 177.584 0.005 0.000 1.186 44 A CA 1.653 53.697 52.037 0.011 0.000 0.620 44 A CB -0.434 18.583 19.000 0.028 0.000 0.822 44 A HN 0.520 nan 8.150 nan 0.000 0.443 45 E N 0.560 120.777 120.200 0.028 0.000 2.051 45 E HA -0.171 4.180 4.350 0.002 0.000 0.192 45 E C 1.776 178.381 176.600 0.008 0.000 0.991 45 E CA 1.265 57.690 56.400 0.040 0.000 0.799 45 E CB -0.521 29.222 29.700 0.073 0.000 0.748 45 E HN 0.582 nan 8.360 nan 0.000 0.449 46 N N 0.928 119.614 118.700 -0.023 0.000 2.120 46 N HA -0.132 4.609 4.740 0.002 0.000 0.188 46 N C 1.737 177.167 175.510 -0.134 0.000 1.024 46 N CA 0.921 53.930 53.050 -0.068 0.000 0.852 46 N CB -0.193 38.246 38.487 -0.080 0.000 1.003 46 N HN 0.195 nan 8.380 nan 0.000 0.424 47 Q N -0.132 119.538 119.800 -0.216 0.000 2.311 47 Q HA 0.091 4.432 4.340 0.002 0.000 0.203 47 Q C 1.679 177.575 176.000 -0.173 0.000 0.954 47 Q CA 0.706 56.289 55.803 -0.368 0.000 0.885 47 Q CB -0.429 27.912 28.738 -0.662 0.000 0.963 47 Q HN 0.395 nan 8.270 nan 0.000 0.471 48 T N 1.315 115.847 114.554 -0.038 0.000 2.770 48 T HA -0.052 4.299 4.350 0.002 0.000 0.263 48 T C 1.926 176.747 174.700 0.201 0.000 1.039 48 T CA 1.282 63.438 62.100 0.093 0.000 1.142 48 T CB -0.200 68.749 68.868 0.134 0.000 0.868 48 T HN 0.377 nan 8.240 nan 0.000 0.435 49 A N 1.621 124.532 122.820 0.153 0.000 1.892 49 A HA -0.091 4.231 4.320 0.002 0.000 0.218 49 A C 2.287 179.963 177.584 0.154 0.000 1.188 49 A CA 1.518 53.664 52.037 0.182 0.000 0.631 49 A CB -1.064 17.975 19.000 0.066 0.000 0.822 49 A HN 0.487 nan 8.150 nan 0.000 0.447 50 L N -0.746 120.491 121.223 0.024 0.000 2.131 50 L HA -0.169 4.172 4.340 0.002 0.000 0.210 50 L C 2.492 179.344 176.870 -0.031 0.000 1.092 50 L CA 0.790 55.617 54.840 -0.022 0.000 0.759 50 L CB -0.491 41.503 42.059 -0.109 0.000 0.903 50 L HN 0.381 nan 8.230 nan 0.000 0.435 51 L N -1.560 119.626 121.223 -0.061 0.000 2.131 51 L HA -0.246 4.096 4.340 0.002 0.000 0.210 51 L C 2.284 179.053 176.870 -0.169 0.000 1.092 51 L CA 1.401 56.118 54.840 -0.206 0.000 0.759 51 L CB -0.453 41.419 42.059 -0.312 0.000 0.903 51 L HN 0.237 nan 8.230 nan 0.000 0.435 52 Y N -0.451 119.953 120.300 0.174 0.000 2.571 52 Y HA -0.008 4.543 4.550 0.001 0.000 0.294 52 Y C 1.294 177.245 175.900 0.086 0.000 1.141 52 Y CA -0.095 58.128 58.100 0.204 0.000 1.308 52 Y CB 0.003 38.578 38.460 0.191 0.000 1.002 52 Y HN 0.077 nan 8.280 nan 0.000 0.551 56 R N 0.358 120.826 120.500 -0.052 0.000 2.081 56 R HA 0.021 4.362 4.340 0.002 0.000 0.235 56 R C 2.579 178.833 176.300 -0.077 0.000 1.131 56 R CA 1.721 57.783 56.100 -0.063 0.000 0.960 56 R CB -1.042 29.249 30.300 -0.014 0.000 0.856 56 R HN 0.820 nan 8.270 nan 0.000 0.436 57 G N 1.143 109.912 108.800 -0.052 0.000 2.432 57 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 57 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 57 G C 1.307 176.169 174.900 -0.063 0.000 1.135 57 G CA 0.316 45.387 45.100 -0.048 0.000 0.767 57 G HN 0.351 nan 8.290 nan 0.000 0.550 58 Q N -0.278 119.477 119.800 -0.075 0.000 2.123 58 Q HA 0.059 4.400 4.340 0.002 0.000 0.199 58 Q C 2.754 178.682 176.000 -0.121 0.000 0.966 58 Q CA 0.567 56.323 55.803 -0.078 0.000 0.845 58 Q CB -0.068 28.629 28.738 -0.069 0.000 0.907 58 Q HN 0.373 nan 8.270 nan 0.000 0.439 59 R N 0.261 120.644 120.500 -0.195 0.000 2.148 59 R HA -0.015 4.327 4.340 0.002 0.000 0.227 59 R C 2.043 178.219 176.300 -0.207 0.000 1.103 59 R CA 0.957 56.878 56.100 -0.300 0.000 0.983 59 R CB -0.197 29.790 30.300 -0.522 0.000 0.874 59 R HN 0.153 nan 8.270 nan 0.000 0.451 60 A N 0.807 123.544 122.820 -0.137 0.000 2.168 60 A HA 0.014 4.335 4.320 0.002 0.000 0.215 60 A C 0.969 178.509 177.584 -0.074 0.000 1.152 60 A CA 0.502 52.484 52.037 -0.092 0.000 0.716 60 A CB 0.241 19.203 19.000 -0.062 0.000 0.794 60 A HN 0.100 nan 8.150 nan 0.000 0.465 61 V N -0.310 119.561 119.914 -0.072 0.000 2.715 61 V HA 0.391 4.513 4.120 0.002 0.000 0.310 61 V C 0.292 176.356 176.094 -0.050 0.000 1.054 61 V CA -1.191 61.077 62.300 -0.053 0.000 0.928 61 V CB 1.669 33.468 31.823 -0.040 0.000 1.007 61 V HN 0.561 nan 8.190 nan 0.000 0.437 62 R N 4.454 124.924 120.500 -0.049 0.000 2.570 62 R HA 0.218 4.559 4.340 0.002 0.000 0.277 62 R C -0.694 175.588 176.300 -0.031 0.000 1.039 62 R CA 0.099 56.169 56.100 -0.050 0.000 1.065 62 R CB 0.410 30.666 30.300 -0.072 0.000 0.964 62 R HN 0.700 nan 8.270 nan 0.000 0.428 63 Q N 3.179 122.984 119.800 0.008 0.000 2.387 63 Q HA 0.291 4.632 4.340 0.002 0.000 0.273 63 Q C -1.025 174.920 176.000 -0.092 0.000 1.089 63 Q CA -0.833 54.997 55.803 0.045 0.000 0.824 63 Q CB 2.556 31.440 28.738 0.243 0.000 1.367 63 Q HN 0.803 nan 8.270 nan 0.000 0.443 64 Q N -1.092 118.484 119.800 -0.373 0.000 2.522 64 Q HA 0.847 5.188 4.340 0.002 0.000 0.285 64 Q C -1.040 174.310 176.000 -1.083 0.000 0.982 64 Q CA -0.974 54.332 55.803 -0.827 0.000 0.805 64 Q CB 1.886 30.401 28.738 -0.371 0.000 1.457 64 Q HN 0.734 nan 8.270 nan 0.000 0.394 65 G N 0.310 108.164 108.800 -1.578 0.000 2.578 65 G HA2 0.458 4.420 3.960 0.002 0.000 0.302 65 G HA3 0.458 4.420 3.960 0.002 0.000 0.302 65 G C -1.795 172.806 174.900 -0.498 0.000 1.243 65 G CA -0.355 44.264 45.100 -0.801 0.000 0.843 65 G HN 0.593 nan 8.290 nan 0.000 0.486 66 E N -0.074 120.099 120.200 -0.046 0.000 2.292 66 E HA 0.600 4.952 4.350 0.002 0.000 0.272 66 E C -1.700 175.032 176.600 0.220 0.000 0.881 66 E CA -0.592 55.816 56.400 0.014 0.000 0.754 66 E CB 2.006 31.688 29.700 -0.030 0.000 1.201 66 E HN 0.552 nan 8.360 nan 0.000 0.425 67 S N 4.046 119.883 115.700 0.229 0.000 2.594 67 S HA 0.429 4.901 4.470 0.002 0.000 0.296 67 S C -0.823 173.913 174.600 0.226 0.000 1.124 67 S CA -0.703 57.652 58.200 0.259 0.000 1.011 67 S CB 0.875 64.268 63.200 0.321 0.000 1.016 67 S HN 0.490 nan 8.310 nan 0.000 0.485 71 G N -0.443 108.445 108.800 0.147 0.000 2.155 71 G HA2 -0.137 3.824 3.960 0.002 0.000 0.257 71 G HA3 -0.137 3.824 3.960 0.002 0.000 0.257 71 G C 0.273 175.184 174.900 0.018 0.000 0.983 71 G CA 0.810 45.955 45.100 0.074 0.000 0.676 71 G HN 1.483 nan 8.290 nan 0.000 0.528 72 S N -1.306 114.409 115.700 0.025 0.000 2.634 72 S HA 0.750 5.221 4.470 0.002 0.000 0.296 72 S C -0.068 174.273 174.600 -0.433 0.000 1.104 72 S CA -0.796 57.245 58.200 -0.265 0.000 0.920 72 S CB 2.239 65.145 63.200 -0.490 0.000 1.111 72 S HN 0.607 nan 8.310 nan 0.000 0.493 73 R N 0.491 120.603 120.500 -0.647 0.000 2.338 73 R HA 0.466 4.807 4.340 0.002 0.000 0.317 73 R C -1.991 173.784 176.300 -0.875 0.000 0.968 73 R CA -0.440 55.304 56.100 -0.593 0.000 0.849 73 R CB 0.663 30.689 30.300 -0.457 0.000 1.128 73 R HN 0.659 nan 8.270 nan 0.000 0.448 74 W N 4.553 125.661 121.300 -0.319 0.000 2.532 74 W HA 0.355 5.016 4.660 0.002 0.000 0.321 74 W C -1.010 175.321 176.519 -0.313 0.000 1.037 74 W CA -0.623 56.590 57.345 -0.220 0.000 1.220 74 W CB 0.962 30.415 29.460 -0.012 0.000 1.361 74 W HN 0.420 nan 8.180 nan 0.000 0.468 75 Y N 3.820 124.197 120.300 0.128 0.000 2.323 75 Y HA 0.404 4.955 4.550 0.002 0.000 0.331 75 Y C 0.378 176.453 175.900 0.292 0.000 1.092 75 Y CA -1.117 56.965 58.100 -0.030 0.000 1.150 75 Y CB 0.839 38.980 38.460 -0.533 0.000 1.200 75 Y HN 0.416 nan 8.280 nan 0.000 0.472 76 W N 3.519 125.162 121.300 0.571 0.000 2.864 76 W HA 0.832 5.493 4.660 0.002 0.000 0.343 76 W C -1.447 175.346 176.519 0.456 0.000 1.109 76 W CA -1.385 56.284 57.345 0.539 0.000 1.192 76 W CB 1.873 31.496 29.460 0.271 0.000 1.426 76 W HN 0.675 nan 8.180 nan 0.000 0.529 77 R N 0.579 121.328 120.500 0.413 0.000 2.680 77 R HA 0.650 4.991 4.340 0.002 0.000 0.269 77 R C -1.446 174.954 176.300 0.166 0.000 1.026 77 R CA -0.698 55.427 56.100 0.042 0.000 0.889 77 R CB 1.588 31.523 30.300 -0.608 0.000 1.241 77 R HN 0.476 nan 8.270 nan 0.000 0.463 78 T N -0.611 114.036 114.554 0.155 0.000 2.815 78 T HA 0.448 4.800 4.350 0.002 0.000 0.289 78 T C -0.670 174.023 174.700 -0.012 0.000 1.000 78 T CA -0.694 61.461 62.100 0.091 0.000 0.958 78 T CB 1.586 70.526 68.868 0.119 0.000 0.944 78 T HN 0.527 nan 8.240 nan 0.000 0.442 79 T N 5.798 120.323 114.554 -0.048 0.000 2.809 79 T HA 0.482 4.833 4.350 0.002 0.000 0.296 79 T C -2.697 171.958 174.700 -0.076 0.000 1.015 79 T CA -1.354 60.703 62.100 -0.071 0.000 0.954 79 T CB 1.160 69.980 68.868 -0.081 0.000 0.950 79 T HN 0.391 nan 8.240 nan 0.000 0.450 80 P HA 0.188 nan 4.420 nan 0.000 0.264 80 P C -0.889 176.367 177.300 -0.075 0.000 1.183 80 P CA -0.314 62.736 63.100 -0.084 0.000 0.763 80 P CB 0.423 32.079 31.700 -0.074 0.000 0.807 81 L N 1.970 123.140 121.223 -0.087 0.000 2.323 81 L HA 0.406 4.747 4.340 0.002 0.000 0.265 81 L C 0.385 177.232 176.870 -0.039 0.000 1.012 81 L CA -0.222 54.580 54.840 -0.065 0.000 0.820 81 L CB 1.714 43.723 42.059 -0.084 0.000 1.334 81 L HN 0.158 nan 8.230 nan 0.000 0.427 82 S N 0.093 115.789 115.700 -0.007 0.000 2.489 82 S HA 0.527 4.998 4.470 0.002 0.000 0.277 82 S C 0.059 174.694 174.600 0.058 0.000 1.230 82 S CA -0.555 57.657 58.200 0.021 0.000 1.053 82 S CB 0.498 63.710 63.200 0.020 0.000 0.955 82 S HN 0.729 nan 8.310 nan 0.000 0.488 83 T N 0.790 115.397 114.554 0.088 0.000 2.897 83 T HA 0.590 4.941 4.350 0.002 0.000 0.278 83 T C 1.407 176.181 174.700 0.123 0.000 0.981 83 T CA -0.366 61.831 62.100 0.161 0.000 0.973 83 T CB 1.144 70.152 68.868 0.234 0.000 1.092 83 T HN 0.455 nan 8.240 nan 0.000 0.543 84 G N -0.122 108.756 108.800 0.131 0.000 2.408 84 G HA2 0.026 3.987 3.960 0.002 0.000 0.213 84 G HA3 0.026 3.987 3.960 0.002 0.000 0.213 84 G C 0.657 175.600 174.900 0.072 0.000 1.177 84 G CA -0.242 44.907 45.100 0.082 0.000 0.802 84 G HN 0.860 nan 8.290 nan 0.000 0.533 85 N N 0.961 119.711 118.700 0.084 0.000 2.488 85 N HA 0.429 5.170 4.740 0.002 0.000 0.274 85 N C 0.407 175.963 175.510 0.077 0.000 1.111 85 N CA -0.214 52.876 53.050 0.067 0.000 0.974 85 N CB 1.104 39.626 38.487 0.057 0.000 1.089 85 N HN 0.202 nan 8.380 nan 0.000 0.465 89 Q N 2.523 122.457 119.800 0.222 0.000 2.260 89 Q HA 0.883 5.224 4.340 0.002 0.000 0.242 89 Q C -0.413 175.679 176.000 0.154 0.000 0.932 89 Q CA -0.281 55.626 55.803 0.173 0.000 0.891 89 Q CB 1.923 30.745 28.738 0.141 0.000 1.222 89 Q HN 0.747 nan 8.270 nan 0.000 0.453 90 A N 1.238 124.027 122.820 -0.051 0.000 2.384 90 A HA 0.842 5.163 4.320 0.002 0.000 0.312 90 A C -1.170 176.310 177.584 -0.174 0.000 1.113 90 A CA -0.599 51.209 52.037 -0.382 0.000 0.779 90 A CB 1.607 20.156 19.000 -0.751 0.000 1.307 90 A HN 0.432 nan 8.150 nan 0.000 0.436 91 V N 1.470 121.275 119.914 -0.182 0.000 2.817 91 V HA 0.306 4.427 4.120 0.002 0.000 0.303 91 V C -1.472 174.550 176.094 -0.121 0.000 1.151 91 V CA -0.923 61.321 62.300 -0.093 0.000 0.929 91 V CB 2.198 34.010 31.823 -0.019 0.000 1.030 91 V HN 0.954 nan 8.190 nan 0.000 0.427 92 D N 3.364 123.706 120.400 -0.098 0.000 2.210 92 D HA 0.580 5.221 4.640 0.002 0.000 0.249 92 D C -0.755 175.543 176.300 -0.004 0.000 1.078 92 D CA -0.055 53.910 54.000 -0.058 0.000 0.875 92 D CB 2.442 43.212 40.800 -0.050 0.000 1.175 92 D HN 0.267 nan 8.370 nan 0.000 0.440 93 I N 1.928 122.516 120.570 0.030 0.000 2.389 93 I HA 0.178 4.349 4.170 0.002 0.000 0.288 93 I C 0.280 176.465 176.117 0.113 0.000 0.999 93 I CA -0.368 60.981 61.300 0.083 0.000 1.129 93 I CB 1.501 39.546 38.000 0.075 0.000 1.288 93 I HN 0.085 nan 8.210 nan 0.000 0.444 94 E N 4.737 125.036 120.200 0.164 0.000 2.212 94 E HA 0.738 5.089 4.350 0.002 0.000 0.268 94 E C -1.330 175.507 176.600 0.395 0.000 0.902 94 E CA -0.848 55.682 56.400 0.217 0.000 0.779 94 E CB 2.856 32.650 29.700 0.157 0.000 1.172 94 E HN 0.250 nan 8.360 nan 0.000 0.409 95 V N 1.847 121.980 119.914 0.365 0.000 2.531 95 V HA 0.501 4.622 4.120 0.002 0.000 0.301 95 V C -0.464 175.863 176.094 0.389 0.000 1.034 95 V CA -0.545 62.006 62.300 0.419 0.000 0.865 95 V CB 1.769 33.752 31.823 0.268 0.000 0.995 95 V HN 0.617 nan 8.190 nan 0.000 0.424 96 S N 2.755 118.682 115.700 0.378 0.000 2.595 96 S HA 0.591 5.062 4.470 0.002 0.000 0.281 96 S C 0.124 174.884 174.600 0.266 0.000 1.117 96 S CA -0.510 57.856 58.200 0.277 0.000 0.873 96 S CB 1.906 65.192 63.200 0.145 0.000 1.108 96 S HN 0.597 nan 8.310 nan 0.000 0.477 97 L N 2.620 123.960 121.223 0.195 0.000 2.478 97 L HA 0.348 4.690 4.340 0.002 0.000 0.223 97 L C -0.099 176.696 176.870 -0.125 0.000 1.140 97 L CA 1.371 56.168 54.840 -0.072 0.000 0.842 97 L CB -0.570 41.353 42.059 -0.227 0.000 0.953 97 L HN 0.696 nan 8.230 nan 0.000 0.452 98 H N -1.425 117.629 119.070 -0.028 0.000 2.467 98 H HA 0.166 4.723 4.556 0.002 0.000 0.326 98 H C 0.804 175.752 175.328 -0.633 0.000 1.094 98 H CA -0.155 55.770 56.048 -0.204 0.000 1.253 98 H CB 1.198 30.867 29.762 -0.154 0.000 1.439 98 H HN 0.042 nan 8.280 nan 0.000 0.479 99 E N 1.531 121.221 120.200 -0.850 0.000 2.153 99 E HA -0.198 4.153 4.350 0.002 0.000 0.194 99 E C 0.800 177.026 176.600 -0.624 0.000 0.988 99 E CA 1.522 57.124 56.400 -1.329 0.000 0.811 99 E CB 0.253 29.395 29.700 -0.930 0.000 0.746 99 E HN 0.798 nan 8.360 nan 0.000 0.466 100 D N -1.320 118.906 120.400 -0.291 0.000 2.340 100 D HA -0.116 4.526 4.640 0.002 0.000 0.220 100 D C 0.132 176.504 176.300 0.120 0.000 1.039 100 D CA -0.061 53.910 54.000 -0.049 0.000 0.866 100 D CB -0.411 40.366 40.800 -0.039 0.000 0.913 100 D HN 0.276 nan 8.370 nan 0.000 0.523 101 F N 0.203 120.137 119.950 -0.028 0.000 2.953 101 F HA -0.281 4.248 4.527 0.003 0.000 0.292 101 F C 0.537 176.343 175.800 0.009 0.000 0.747 101 F CA 0.608 58.625 58.000 0.029 0.000 1.222 101 F CB -2.438 36.573 39.000 0.017 0.000 1.457 101 F HN 0.071 nan 8.300 nan 0.000 0.383 102 S N -0.407 115.319 115.700 0.044 0.000 2.568 102 S HA 0.365 4.836 4.470 0.002 0.000 0.282 102 S C 0.806 175.368 174.600 -0.062 0.000 1.338 102 S CA -0.041 58.121 58.200 -0.064 0.000 1.045 102 S CB 1.617 64.681 63.200 -0.227 0.000 0.873 102 S HN 1.405 nan 8.310 nan 0.000 0.516 103 S N 0.955 116.644 115.700 -0.019 0.000 3.681 103 S HA -0.133 4.338 4.470 0.002 0.000 0.473 103 S C -0.122 174.556 174.600 0.129 0.000 0.830 103 S CA 0.130 58.350 58.200 0.033 0.000 1.355 103 S CB -1.743 61.451 63.200 -0.010 0.000 0.892 103 S HN 1.085 nan 8.310 nan 0.000 0.649 104 V N 6.227 126.225 119.914 0.140 0.000 2.446 104 V HA 0.112 4.233 4.120 0.002 0.000 0.276 104 V C 1.870 178.054 176.094 0.150 0.000 1.030 104 V CA 0.619 63.029 62.300 0.182 0.000 1.033 104 V CB 0.630 32.556 31.823 0.171 0.000 0.993 104 V HN 0.746 nan 8.190 nan 0.000 0.477 105 I N 2.517 123.193 120.570 0.177 0.000 2.333 105 I HA -0.019 4.152 4.170 0.002 0.000 0.246 105 I C 0.861 177.029 176.117 0.085 0.000 1.106 105 I CA 1.042 62.425 61.300 0.138 0.000 1.411 105 I CB 0.009 38.123 38.000 0.189 0.000 1.082 105 I HN 0.585 nan 8.210 nan 0.000 0.420 106 Q N 0.632 120.489 119.800 0.095 0.000 2.331 106 Q HA 0.476 4.818 4.340 0.002 0.000 0.272 106 Q C -1.218 174.837 176.000 0.092 0.000 1.062 106 Q CA -0.206 55.633 55.803 0.060 0.000 0.806 106 Q CB 2.925 31.668 28.738 0.008 0.000 1.312 106 Q HN 0.022 nan 8.270 nan 0.000 0.431 107 S N 1.483 117.225 115.700 0.071 0.000 2.568 107 S HA 0.724 5.195 4.470 0.002 0.000 0.302 107 S C -0.613 174.021 174.600 0.056 0.000 1.082 107 S CA -0.733 57.509 58.200 0.070 0.000 1.009 107 S CB 1.413 64.648 63.200 0.059 0.000 1.069 107 S HN 0.303 nan 8.310 nan 0.000 0.500 108 R N 1.271 121.802 120.500 0.052 0.000 2.771 108 R HA 0.507 4.848 4.340 0.002 0.000 0.274 108 R C -0.893 175.419 176.300 0.021 0.000 0.987 108 R CA -0.795 55.333 56.100 0.048 0.000 0.908 108 R CB 2.261 32.594 30.300 0.056 0.000 1.213 108 R HN 0.600 nan 8.270 nan 0.000 0.468 109 R N 0.344 120.854 120.500 0.016 0.000 2.670 109 R HA 0.780 5.121 4.340 0.002 0.000 0.289 109 R C -1.461 174.788 176.300 -0.084 0.000 0.965 109 R CA -0.412 55.630 56.100 -0.098 0.000 0.899 109 R CB 2.041 32.267 30.300 -0.124 0.000 1.173 109 R HN 0.775 nan 8.270 nan 0.000 0.456 110 A N 3.318 125.976 122.820 -0.271 0.000 2.549 110 A HA 0.552 4.873 4.320 0.002 0.000 0.297 110 A C -1.858 175.401 177.584 -0.541 0.000 1.061 110 A CA -0.678 51.231 52.037 -0.214 0.000 0.690 110 A CB 1.204 20.096 19.000 -0.180 0.000 1.287 110 A HN 0.644 nan 8.150 nan 0.000 0.402 111 W N 1.207 122.216 121.300 -0.485 0.000 2.606 111 W HA 0.686 5.347 4.660 0.002 0.000 0.332 111 W C -1.416 174.679 176.519 -0.707 0.000 1.052 111 W CA -0.214 56.902 57.345 -0.381 0.000 1.223 111 W CB 1.985 31.368 29.460 -0.128 0.000 1.383 111 W HN 0.621 nan 8.180 nan 0.000 0.524 112 F N -0.025 120.040 119.950 0.191 0.000 2.640 112 F HA 0.367 4.895 4.527 0.001 0.000 0.324 112 F C 0.373 176.254 175.800 0.134 0.000 1.077 112 F CA -1.085 56.989 58.000 0.124 0.000 0.965 112 F CB 1.100 40.062 39.000 -0.064 0.000 1.351 112 F HN 0.014 nan 8.300 nan 0.000 0.487 113 S N 0.501 116.381 115.700 0.298 0.000 2.585 113 S HA 0.845 5.317 4.470 0.002 0.000 0.277 113 S C -0.269 174.418 174.600 0.145 0.000 1.241 113 S CA -0.706 57.607 58.200 0.187 0.000 1.041 113 S CB 1.526 64.811 63.200 0.142 0.000 0.987 113 S HN 0.866 nan 8.310 nan 0.000 0.512 114 A N 0.000 122.886 122.820 0.110 0.000 2.254 114 A HA 0.000 4.321 4.320 0.002 0.000 0.244 114 A CA 0.000 52.084 52.037 0.078 0.000 0.836 114 A CB 0.000 19.045 19.000 0.076 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486