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 1cl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.690 174.600 0.149 0.000 1.055 1 S CA 0.000 58.235 58.200 0.059 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 L N 0.689 122.010 121.223 0.162 0.000 2.465 2 L HA 0.168 4.507 4.340 -0.001 0.000 0.224 2 L C 1.920 178.889 176.870 0.165 0.000 1.145 2 L CA 1.298 56.277 54.840 0.232 0.000 0.834 2 L CB -1.008 41.155 42.059 0.174 0.000 0.944 2 L HN 0.785 nan 8.230 nan 0.000 0.451 3 L N -0.232 121.047 121.223 0.093 0.000 2.068 3 L HA -0.102 4.237 4.340 -0.001 0.000 0.204 3 L C 2.226 179.125 176.870 0.048 0.000 1.076 3 L CA 1.623 56.494 54.840 0.051 0.000 0.753 3 L CB -0.374 41.693 42.059 0.013 0.000 0.910 3 L HN 0.054 nan 8.230 nan 0.000 0.439 4 E N -0.831 119.366 120.200 -0.004 0.000 2.047 4 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 4 E C 1.930 178.664 176.600 0.223 0.000 0.987 4 E CA 1.384 57.776 56.400 -0.012 0.000 0.799 4 E CB -0.481 28.878 29.700 -0.569 0.000 0.752 4 E HN 0.447 nan 8.360 nan 0.000 0.449 5 F N 0.967 120.968 119.950 0.085 0.000 2.095 5 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 5 F C 2.133 177.971 175.800 0.063 0.000 1.104 5 F CA 1.772 59.838 58.000 0.110 0.000 1.232 5 F CB -0.947 38.139 39.000 0.143 0.000 0.987 5 F HN 0.074 nan 8.300 nan 0.000 0.475 6 G N -0.343 108.469 108.800 0.020 0.000 2.450 6 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 6 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 6 G C 1.868 176.741 174.900 -0.046 0.000 1.130 6 G CA 0.825 45.861 45.100 -0.107 0.000 0.760 6 G HN 0.355 nan 8.290 nan 0.000 0.557 7 K N -0.648 119.784 120.400 0.054 0.000 2.097 7 K HA 0.121 4.441 4.320 -0.001 0.000 0.205 7 K C 2.647 179.308 176.600 0.101 0.000 1.050 7 K CA 0.890 57.237 56.287 0.099 0.000 0.938 7 K CB -0.168 32.441 32.500 0.183 0.000 0.718 7 K HN 0.279 nan 8.250 nan 0.000 0.442 8 M N 0.210 119.864 119.600 0.089 0.000 2.086 8 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 8 M C 2.051 178.328 176.300 -0.037 0.000 1.067 8 M CA 1.596 56.907 55.300 0.020 0.000 1.116 8 M CB -0.315 32.289 32.600 0.008 0.000 1.348 8 M HN 0.120 nan 8.290 nan 0.000 0.407 9 I N 0.121 120.606 120.570 -0.141 0.000 2.099 9 I HA -0.339 3.831 4.170 -0.001 0.000 0.239 9 I C 2.403 178.474 176.117 -0.078 0.000 1.066 9 I CA 1.101 62.302 61.300 -0.165 0.000 1.324 9 I CB -0.589 37.196 38.000 -0.357 0.000 1.037 9 I HN 0.254 nan 8.210 nan 0.000 0.401 10 L N 1.064 122.251 121.223 -0.059 0.000 1.997 10 L HA -0.285 4.055 4.340 -0.001 0.000 0.216 10 L C 2.278 179.147 176.870 -0.001 0.000 1.074 10 L CA 2.030 56.857 54.840 -0.021 0.000 0.763 10 L CB -0.768 41.287 42.059 -0.007 0.000 0.890 10 L HN 0.238 nan 8.230 nan 0.000 0.434 11 E N -1.150 119.063 120.200 0.021 0.000 2.472 11 E HA -0.144 4.206 4.350 -0.001 0.000 0.200 11 E C 1.538 178.154 176.600 0.026 0.000 1.046 11 E CA 0.728 57.152 56.400 0.040 0.000 0.871 11 E CB 0.119 29.873 29.700 0.091 0.000 0.806 11 E HN 0.590 nan 8.360 nan 0.000 0.533 12 E N -1.128 119.078 120.200 0.009 0.000 2.414 12 E HA 0.001 4.351 4.350 -0.001 0.000 0.208 12 E C 1.780 178.384 176.600 0.006 0.000 0.820 12 E CA 0.955 57.359 56.400 0.007 0.000 1.143 12 E CB 0.811 30.511 29.700 0.000 0.000 1.150 12 E HN 0.250 nan 8.360 nan 0.000 0.540 13 T N -2.045 112.509 114.554 -0.001 0.000 2.990 13 T HA 0.406 4.755 4.350 -0.001 0.000 0.250 13 T C 1.075 175.760 174.700 -0.025 0.000 1.041 13 T CA 0.502 62.599 62.100 -0.004 0.000 1.010 13 T CB 0.915 69.792 68.868 0.015 0.000 1.003 13 T HN 0.246 nan 8.240 nan 0.000 0.499 17 L N 2.027 123.229 121.223 -0.036 0.000 2.410 17 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 17 L C 1.689 178.560 176.870 0.001 0.000 1.152 17 L CA 0.661 55.489 54.840 -0.018 0.000 0.855 17 L CB 0.693 42.744 42.059 -0.014 0.000 1.129 17 L HN 1.021 nan 8.230 nan 0.000 0.463 18 A N 5.673 128.486 122.820 -0.010 0.000 1.917 18 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 18 A C 0.950 178.561 177.584 0.046 0.000 1.182 18 A CA 1.272 53.306 52.037 -0.004 0.000 0.633 18 A CB -0.487 18.434 19.000 -0.133 0.000 0.819 18 A HN 0.603 nan 8.150 nan 0.000 0.448 19 I N -0.486 120.103 120.570 0.031 0.000 2.404 19 I HA 0.287 4.457 4.170 -0.001 0.000 0.293 19 I C -2.046 174.089 176.117 0.030 0.000 0.992 19 I CA -1.966 59.364 61.300 0.051 0.000 1.149 19 I CB 1.945 39.985 38.000 0.067 0.000 1.315 19 I HN 0.033 nan 8.210 nan 0.000 0.446 20 P HA 0.200 nan 4.420 nan 0.000 0.263 20 P C 0.648 177.966 177.300 0.031 0.000 1.448 20 P CA 0.018 63.148 63.100 0.049 0.000 0.983 20 P CB 0.550 32.281 31.700 0.052 0.000 1.481 21 S N -0.961 114.716 115.700 -0.039 0.000 2.461 21 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 21 S C 0.570 174.970 174.600 -0.334 0.000 1.005 21 S CA 0.875 58.961 58.200 -0.190 0.000 0.942 21 S CB -0.467 62.497 63.200 -0.394 0.000 0.776 21 S HN 0.272 nan 8.310 nan 0.000 0.514 22 Y N 0.097 120.358 120.300 -0.064 0.000 2.672 22 Y HA 0.232 4.781 4.550 -0.001 0.000 0.252 22 Y C 1.884 177.797 175.900 0.021 0.000 1.132 22 Y CA -0.332 57.698 58.100 -0.117 0.000 1.228 22 Y CB 0.185 38.392 38.460 -0.421 0.000 1.310 22 Y HN 0.206 nan 8.280 nan 0.000 0.549 23 S N -0.979 114.837 115.700 0.193 0.000 2.501 23 S HA 0.024 4.494 4.470 -0.001 0.000 0.220 23 S C 0.968 175.700 174.600 0.219 0.000 0.997 23 S CA 0.498 58.813 58.200 0.191 0.000 0.919 23 S CB -0.097 63.202 63.200 0.165 0.000 0.778 23 S HN 0.213 nan 8.310 nan 0.000 0.523 24 S N -0.132 115.701 115.700 0.222 0.000 2.539 24 S HA 0.418 4.887 4.470 -0.001 0.000 0.185 24 S C -0.979 173.759 174.600 0.230 0.000 1.181 24 S CA -0.780 57.548 58.200 0.213 0.000 1.216 24 S CB -0.453 62.850 63.200 0.171 0.000 1.476 24 S HN 0.389 nan 8.310 nan 0.000 0.395 25 Y N 1.945 122.314 120.300 0.116 0.000 2.393 25 Y HA 0.633 5.182 4.550 -0.001 0.000 0.341 25 Y C 0.970 176.895 175.900 0.043 0.000 0.988 25 Y CA 0.937 59.081 58.100 0.072 0.000 1.078 25 Y CB 1.156 39.640 38.460 0.040 0.000 1.203 25 Y HN 0.842 nan 8.280 nan 0.000 0.453 26 G N 2.735 111.250 108.800 -0.475 0.000 2.594 26 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.297 26 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.297 26 G C 0.793 175.555 174.900 -0.230 0.000 1.273 26 G CA 0.367 45.143 45.100 -0.541 0.000 0.974 26 G HN 0.902 nan 8.290 nan 0.000 0.552 27 c N -1.748 116.757 118.600 -0.160 0.000 2.674 27 c HA 0.423 4.993 4.570 -0.001 0.000 0.276 27 c C 1.896 175.893 174.090 -0.154 0.000 1.300 27 c CA 1.214 57.472 56.329 -0.117 0.000 1.732 27 c CB -0.796 41.622 42.510 -0.153 0.000 2.076 27 c HN 0.496 nan 8.230 nan 0.000 0.548 28 Y N -1.331 119.039 120.300 0.116 0.000 2.500 28 Y HA 0.246 4.795 4.550 -0.000 0.000 0.246 28 Y C 1.214 177.237 175.900 0.205 0.000 1.146 28 Y CA -0.292 57.911 58.100 0.171 0.000 1.230 28 Y CB -0.104 38.480 38.460 0.207 0.000 1.214 28 Y HN 0.135 nan 8.280 nan 0.000 0.526 29 c N 2.094 120.910 118.600 0.359 0.000 2.484 29 c HA 0.771 5.340 4.570 -0.001 0.000 0.494 29 c C 1.162 175.418 174.090 0.278 0.000 1.052 29 c CA -0.116 56.425 56.329 0.352 0.000 1.307 29 c CB -1.730 41.032 42.510 0.420 0.000 1.464 29 c HN 0.687 nan 8.230 nan 0.000 0.564 30 G N 0.069 109.006 108.800 0.228 0.000 2.325 30 G HA2 0.271 4.230 3.960 -0.001 0.000 0.295 30 G HA3 0.271 4.230 3.960 -0.001 0.000 0.295 30 G C -0.450 174.550 174.900 0.168 0.000 1.274 30 G CA -0.574 44.650 45.100 0.206 0.000 0.857 30 G HN 0.334 nan 8.290 nan 0.000 0.499 31 W N 0.564 121.949 121.300 0.141 0.000 2.381 31 W HA 0.244 4.904 4.660 0.000 0.000 0.301 31 W C 2.141 178.720 176.519 0.100 0.000 1.205 31 W CA 1.753 59.173 57.345 0.125 0.000 1.285 31 W CB -0.328 29.194 29.460 0.102 0.000 1.133 31 W HN 0.765 nan 8.180 nan 0.000 0.521 32 G N -0.571 108.401 108.800 0.287 0.000 2.529 32 G HA2 0.418 4.377 3.960 -0.001 0.000 0.277 32 G HA3 0.418 4.377 3.960 -0.001 0.000 0.277 32 G C -0.168 174.764 174.900 0.054 0.000 1.383 32 G CA 0.265 45.454 45.100 0.147 0.000 1.050 32 G HN 0.366 nan 8.290 nan 0.000 0.526 33 G N -0.924 107.823 108.800 -0.088 0.000 3.163 33 G HA2 0.447 4.407 3.960 -0.001 0.000 0.266 33 G HA3 0.447 4.407 3.960 -0.001 0.000 0.266 33 G C -0.902 173.816 174.900 -0.304 0.000 3.692 33 G CA -0.443 44.477 45.100 -0.301 0.000 0.490 33 G HN 0.616 nan 8.290 nan 0.000 0.318 34 K N 0.825 120.891 120.400 -0.556 0.000 2.551 34 K HA 0.775 5.094 4.320 -0.001 0.000 0.269 34 K C 0.680 177.190 176.600 -0.151 0.000 0.949 34 K CA 0.559 56.735 56.287 -0.184 0.000 0.849 34 K CB 2.308 34.767 32.500 -0.067 0.000 1.411 34 K HN 1.873 nan 8.250 nan 0.000 0.432 35 G N 0.576 109.411 108.800 0.059 0.000 2.542 35 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.235 35 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.235 35 G C -0.987 174.018 174.900 0.174 0.000 1.286 35 G CA -0.331 44.819 45.100 0.084 0.000 0.904 35 G HN 0.573 nan 8.290 nan 0.000 0.577 36 T N 3.501 118.105 114.554 0.083 0.000 2.794 36 T HA 0.619 4.969 4.350 -0.001 0.000 0.280 36 T C -2.442 172.261 174.700 0.004 0.000 0.987 36 T CA -0.557 61.553 62.100 0.018 0.000 0.993 36 T CB 1.824 70.665 68.868 -0.045 0.000 0.939 36 T HN 0.518 nan 8.240 nan 0.000 0.449 37 P HA 0.121 nan 4.420 nan 0.000 0.263 37 P C 0.850 178.040 177.300 -0.182 0.000 1.195 37 P CA -0.328 62.730 63.100 -0.071 0.000 0.762 37 P CB 0.630 32.223 31.700 -0.179 0.000 0.799 38 K N 2.034 122.234 120.400 -0.335 0.000 2.057 38 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 38 K C 0.682 177.094 176.600 -0.312 0.000 1.049 38 K CA 1.590 57.563 56.287 -0.523 0.000 0.931 38 K CB -0.357 31.339 32.500 -1.340 0.000 0.714 38 K HN 0.637 nan 8.250 nan 0.000 0.440 39 D N -2.404 117.875 120.400 -0.202 0.000 2.921 39 D HA 0.278 4.918 4.640 -0.001 0.000 0.329 39 D C 0.703 177.017 176.300 0.024 0.000 1.293 39 D CA -0.096 53.887 54.000 -0.029 0.000 0.964 39 D CB 0.256 41.108 40.800 0.088 0.000 1.435 39 D HN -0.124 nan 8.370 nan 0.000 0.548 40 A N -0.073 122.786 122.820 0.066 0.000 1.883 40 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 40 A C 2.048 179.709 177.584 0.127 0.000 1.186 40 A CA 2.797 54.880 52.037 0.076 0.000 0.624 40 A CB -1.452 17.597 19.000 0.082 0.000 0.822 40 A HN 0.616 nan 8.150 nan 0.000 0.444 41 T N -0.239 114.422 114.554 0.177 0.000 2.684 41 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 41 T C 1.758 176.628 174.700 0.283 0.000 1.036 41 T CA 1.760 64.007 62.100 0.244 0.000 1.148 41 T CB -0.453 68.469 68.868 0.089 0.000 0.863 41 T HN 0.538 nan 8.240 nan 0.000 0.436 42 D N 0.420 120.977 120.400 0.262 0.000 2.149 42 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 42 D C 2.332 178.744 176.300 0.187 0.000 0.990 42 D CA 0.946 55.103 54.000 0.263 0.000 0.839 42 D CB -0.176 40.695 40.800 0.119 0.000 0.948 42 D HN 0.203 nan 8.370 nan 0.000 0.460 43 R N -0.643 119.914 120.500 0.095 0.000 2.096 43 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 43 R C 2.453 178.819 176.300 0.110 0.000 1.127 43 R CA 1.317 57.444 56.100 0.044 0.000 0.968 43 R CB -0.406 29.891 30.300 -0.005 0.000 0.861 43 R HN 0.241 nan 8.270 nan 0.000 0.440 44 c N -1.016 117.651 118.600 0.111 0.000 2.425 44 c HA -0.123 4.446 4.570 -0.001 0.000 0.277 44 c C 2.749 176.846 174.090 0.010 0.000 1.280 44 c CA 0.420 56.756 56.329 0.012 0.000 1.744 44 c CB -0.873 41.621 42.510 -0.026 0.000 1.989 44 c HN 0.668 nan 8.230 nan 0.000 0.491 45 c N -0.096 118.612 118.600 0.180 0.000 2.457 45 c HA -0.054 4.515 4.570 -0.001 0.000 0.278 45 c C 2.406 176.597 174.090 0.168 0.000 1.309 45 c CA 0.688 57.155 56.329 0.230 0.000 1.735 45 c CB -1.602 41.141 42.510 0.389 0.000 1.992 45 c HN 0.703 nan 8.230 nan 0.000 0.493 46 F N 2.402 122.286 119.950 -0.109 0.000 2.075 46 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 46 F C 2.393 178.053 175.800 -0.234 0.000 1.113 46 F CA 2.230 59.984 58.000 -0.410 0.000 1.218 46 F CB -0.696 37.889 39.000 -0.692 0.000 0.984 46 F HN 0.112 nan 8.300 nan 0.000 0.472 47 V N -0.057 119.732 119.914 -0.209 0.000 2.490 47 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 47 V C 2.518 178.433 176.094 -0.299 0.000 1.061 47 V CA 2.484 64.587 62.300 -0.328 0.000 1.064 47 V CB -1.288 30.485 31.823 -0.082 0.000 0.670 47 V HN 0.687 nan 8.190 nan 0.000 0.461 48 H N -0.341 118.530 119.070 -0.333 0.000 2.421 48 H HA -0.153 4.402 4.556 -0.001 0.000 0.298 48 H C 1.950 176.981 175.328 -0.495 0.000 1.087 48 H CA 1.919 57.707 56.048 -0.433 0.000 1.330 48 H CB 0.052 29.547 29.762 -0.445 0.000 1.388 48 H HN 0.482 nan 8.280 nan 0.000 0.526 49 D N -0.205 119.965 120.400 -0.382 0.000 2.149 49 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 49 D C 2.347 178.456 176.300 -0.318 0.000 0.972 49 D CA 0.650 54.458 54.000 -0.320 0.000 0.835 49 D CB -0.419 40.312 40.800 -0.116 0.000 0.966 49 D HN 0.340 nan 8.370 nan 0.000 0.476 50 c N -0.278 118.060 118.600 -0.437 0.000 2.432 50 c HA -0.062 4.508 4.570 -0.001 0.000 0.280 50 c C 2.959 176.899 174.090 -0.251 0.000 1.353 50 c CA -0.045 56.059 56.329 -0.375 0.000 1.766 50 c CB -0.901 41.298 42.510 -0.518 0.000 1.924 50 c HN 0.483 nan 8.230 nan 0.000 0.509 51 c N -0.521 117.911 118.600 -0.279 0.000 2.476 51 c HA -0.054 4.516 4.570 -0.001 0.000 0.278 51 c C 2.625 176.656 174.090 -0.099 0.000 1.274 51 c CA 0.851 57.057 56.329 -0.204 0.000 1.713 51 c CB -1.335 41.024 42.510 -0.252 0.000 2.039 51 c HN 0.634 nan 8.230 nan 0.000 0.484 52 Y N 1.306 121.391 120.300 -0.359 0.000 2.200 52 Y HA 0.049 4.598 4.550 -0.001 0.000 0.290 52 Y C 2.722 178.505 175.900 -0.196 0.000 1.137 52 Y CA 1.407 59.325 58.100 -0.302 0.000 1.163 52 Y CB -1.491 36.757 38.460 -0.353 0.000 0.988 52 Y HN 0.403 nan 8.280 nan 0.000 0.518 53 G N -0.764 108.031 108.800 -0.008 0.000 2.501 53 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 53 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 53 G C 1.185 176.056 174.900 -0.049 0.000 1.114 53 G CA 0.839 45.919 45.100 -0.034 0.000 0.757 53 G HN 0.380 nan 8.290 nan 0.000 0.559 54 N N -0.317 118.346 118.700 -0.063 0.000 2.279 54 N HA 0.293 5.033 4.740 -0.001 0.000 0.226 54 N C -0.191 175.283 175.510 -0.060 0.000 1.126 54 N CA -0.079 52.934 53.050 -0.062 0.000 0.846 54 N CB 0.323 38.766 38.487 -0.072 0.000 1.050 54 N HN 0.129 nan 8.380 nan 0.000 0.502 55 L N 1.270 122.455 121.223 -0.064 0.000 2.581 55 L HA 0.441 4.780 4.340 -0.001 0.000 0.241 55 L C -2.213 174.615 176.870 -0.070 0.000 1.265 55 L CA -1.614 53.181 54.840 -0.075 0.000 0.954 55 L CB 0.496 42.491 42.059 -0.107 0.000 1.269 55 L HN -0.075 nan 8.230 nan 0.000 0.475 68 P HA -0.242 nan 4.420 nan 0.000 0.219 68 P C 0.590 177.652 177.300 -0.397 0.000 1.158 68 P CA 1.658 64.351 63.100 -0.678 0.000 0.895 68 P CB 0.270 30.968 31.700 -1.671 0.000 0.792 69 K N -1.364 118.888 120.400 -0.247 0.000 2.228 69 K HA 0.037 4.356 4.320 -0.001 0.000 0.202 69 K C 2.069 178.664 176.600 -0.007 0.000 1.051 69 K CA 1.124 57.368 56.287 -0.071 0.000 0.960 69 K CB -0.167 32.302 32.500 -0.052 0.000 0.743 69 K HN 0.112 nan 8.250 nan 0.000 0.458 70 S N 0.459 116.147 115.700 -0.020 0.000 2.433 70 S HA 0.016 4.486 4.470 -0.001 0.000 0.216 70 S C -0.048 174.556 174.600 0.007 0.000 1.031 70 S CA -0.016 58.190 58.200 0.009 0.000 0.931 70 S CB -0.077 63.131 63.200 0.013 0.000 0.875 70 S HN 0.220 nan 8.310 nan 0.000 0.553 71 D N 2.992 123.391 120.400 -0.001 0.000 2.658 71 D HA 0.019 4.658 4.640 -0.001 0.000 0.230 71 D C 0.313 176.644 176.300 0.052 0.000 1.118 71 D CA 0.745 54.759 54.000 0.025 0.000 0.848 71 D CB 0.327 41.141 40.800 0.023 0.000 1.160 71 D HN 0.113 nan 8.370 nan 0.000 0.497 72 R N 1.706 122.224 120.500 0.030 0.000 2.549 72 R HA 0.546 4.886 4.340 -0.001 0.000 0.267 72 R C -0.098 176.243 176.300 0.068 0.000 1.045 72 R CA -0.582 55.496 56.100 -0.035 0.000 1.115 72 R CB 0.969 31.243 30.300 -0.043 0.000 1.121 72 R HN 0.576 nan 8.270 nan 0.000 0.543 73 Y N -2.483 117.851 120.300 0.056 0.000 2.689 73 Y HA 0.530 5.079 4.550 -0.001 0.000 0.333 73 Y C -1.444 174.510 175.900 0.089 0.000 1.208 73 Y CA -1.433 56.704 58.100 0.062 0.000 1.055 73 Y CB 1.002 39.500 38.460 0.064 0.000 1.304 73 Y HN 0.186 nan 8.280 nan 0.000 0.455 74 K N 1.424 122.055 120.400 0.385 0.000 2.318 74 K HA 0.556 4.876 4.320 -0.001 0.000 0.249 74 K C -1.559 175.262 176.600 0.368 0.000 0.942 74 K CA -0.648 55.787 56.287 0.247 0.000 0.808 74 K CB 2.579 35.134 32.500 0.091 0.000 1.189 74 K HN 0.972 nan 8.250 nan 0.000 0.428 75 Y N -1.315 119.093 120.300 0.181 0.000 2.705 75 Y HA 0.646 5.196 4.550 -0.001 0.000 0.332 75 Y C -1.089 174.862 175.900 0.085 0.000 1.221 75 Y CA -1.158 57.023 58.100 0.135 0.000 1.059 75 Y CB 1.451 40.020 38.460 0.181 0.000 1.298 75 Y HN 0.593 nan 8.280 nan 0.000 0.459 76 K N 0.617 121.139 120.400 0.203 0.000 2.367 76 K HA 0.695 5.014 4.320 -0.001 0.000 0.272 76 K C -1.808 174.912 176.600 0.200 0.000 1.046 76 K CA -1.296 55.022 56.287 0.053 0.000 0.895 76 K CB 2.308 34.820 32.500 0.020 0.000 1.512 76 K HN 0.725 nan 8.250 nan 0.000 0.433 77 R N 0.609 121.171 120.500 0.103 0.000 2.343 77 R HA 0.465 4.805 4.340 -0.001 0.000 0.320 77 R C -1.615 174.722 176.300 0.063 0.000 0.956 77 R CA -0.528 55.634 56.100 0.105 0.000 0.836 77 R CB 1.790 32.141 30.300 0.085 0.000 1.151 77 R HN 0.427 nan 8.270 nan 0.000 0.450 78 V N 5.667 125.616 119.914 0.059 0.000 2.419 78 V HA 0.276 4.396 4.120 -0.001 0.000 0.287 78 V C 0.086 176.198 176.094 0.031 0.000 1.017 78 V CA -0.728 61.595 62.300 0.038 0.000 0.844 78 V CB 1.328 33.172 31.823 0.036 0.000 1.011 78 V HN 1.071 nan 8.190 nan 0.000 0.429 79 N N 3.750 122.465 118.700 0.025 0.000 2.776 79 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 79 N C 1.158 176.681 175.510 0.022 0.000 1.112 79 N CA 0.861 53.923 53.050 0.019 0.000 0.733 79 N CB -0.552 37.944 38.487 0.015 0.000 1.097 79 N HN 1.395 nan 8.380 nan 0.000 0.558 80 G N -1.438 107.380 108.800 0.030 0.000 2.205 80 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.261 80 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.261 80 G C 0.102 175.025 174.900 0.039 0.000 0.980 80 G CA 0.816 45.936 45.100 0.033 0.000 0.632 80 G HN 0.964 nan 8.290 nan 0.000 0.533 81 A N 0.208 123.051 122.820 0.037 0.000 2.301 81 A HA 0.768 5.087 4.320 -0.001 0.000 0.312 81 A C 0.534 178.152 177.584 0.057 0.000 1.182 81 A CA -0.579 51.478 52.037 0.034 0.000 0.826 81 A CB 0.555 19.566 19.000 0.019 0.000 1.134 81 A HN 0.721 nan 8.150 nan 0.000 0.501 82 I N 2.076 122.674 120.570 0.046 0.000 2.668 82 I HA 0.062 4.232 4.170 -0.001 0.000 0.285 82 I C -0.448 175.710 176.117 0.067 0.000 1.168 82 I CA 0.422 61.763 61.300 0.068 0.000 1.424 82 I CB 0.601 38.552 38.000 -0.081 0.000 1.377 82 I HN 0.228 nan 8.210 nan 0.000 0.560 83 V N 7.328 127.331 119.914 0.149 0.000 2.376 83 V HA 0.173 4.293 4.120 -0.001 0.000 0.287 83 V C -0.171 176.010 176.094 0.145 0.000 1.015 83 V CA -0.584 61.778 62.300 0.104 0.000 0.834 83 V CB 1.501 33.375 31.823 0.085 0.000 1.001 83 V HN 0.832 nan 8.190 nan 0.000 0.428 84 c N 5.776 124.422 118.600 0.076 0.000 2.627 84 c HA 0.208 4.778 4.570 -0.001 0.000 0.404 84 c C 1.402 175.531 174.090 0.065 0.000 1.340 84 c CA -0.505 55.868 56.329 0.073 0.000 1.758 84 c CB -0.775 41.714 42.510 -0.035 0.000 2.501 84 c HN 0.818 nan 8.230 nan 0.000 0.588 85 E N 1.787 122.046 120.200 0.097 0.000 4.318 85 E HA 0.135 4.485 4.350 -0.001 0.000 0.486 85 E C -0.043 176.577 176.600 0.034 0.000 1.535 85 E CA 0.188 56.627 56.400 0.064 0.000 3.006 85 E CB 0.317 30.062 29.700 0.075 0.000 1.318 85 E HN 0.533 nan 8.360 nan 0.000 0.636 89 T N -1.032 113.531 114.554 0.015 0.000 2.816 89 T HA 0.480 4.829 4.350 -0.001 0.000 0.282 89 T C 1.616 176.308 174.700 -0.013 0.000 0.993 89 T CA 1.131 63.232 62.100 0.001 0.000 0.994 89 T CB 1.462 70.332 68.868 0.004 0.000 1.025 89 T HN 0.967 nan 8.240 nan 0.000 0.529 90 S N -0.365 115.323 115.700 -0.021 0.000 2.359 90 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 90 S C 2.191 176.762 174.600 -0.048 0.000 1.035 90 S CA 1.433 59.612 58.200 -0.033 0.000 1.018 90 S CB -1.059 62.122 63.200 -0.032 0.000 0.876 90 S HN 0.800 nan 8.310 nan 0.000 0.448 91 c N 1.481 120.056 118.600 -0.043 0.000 2.413 91 c HA -0.054 4.515 4.570 -0.001 0.000 0.278 91 c C 2.584 176.634 174.090 -0.066 0.000 1.224 91 c CA 1.124 57.419 56.329 -0.057 0.000 1.732 91 c CB -1.569 40.914 42.510 -0.044 0.000 2.050 91 c HN 0.700 nan 8.230 nan 0.000 0.463 92 E N 0.629 120.814 120.200 -0.025 0.000 2.086 92 E HA -0.239 4.110 4.350 -0.001 0.000 0.200 92 E C 1.947 178.466 176.600 -0.134 0.000 1.012 92 E CA 1.321 57.719 56.400 -0.003 0.000 0.812 92 E CB -0.331 29.414 29.700 0.075 0.000 0.743 92 E HN 0.593 nan 8.360 nan 0.000 0.453 93 N N 0.588 119.230 118.700 -0.097 0.000 2.058 93 N HA -0.136 4.604 4.740 -0.001 0.000 0.191 93 N C 1.915 177.325 175.510 -0.166 0.000 1.037 93 N CA 1.103 54.080 53.050 -0.121 0.000 0.848 93 N CB -0.121 38.324 38.487 -0.070 0.000 1.021 93 N HN 0.072 nan 8.380 nan 0.000 0.422 94 R N 0.750 121.169 120.500 -0.135 0.000 2.080 94 R HA 0.013 4.353 4.340 -0.001 0.000 0.236 94 R C 2.419 178.617 176.300 -0.170 0.000 1.137 94 R CA 1.022 57.043 56.100 -0.132 0.000 0.943 94 R CB -0.358 29.881 30.300 -0.103 0.000 0.846 94 R HN 0.253 nan 8.270 nan 0.000 0.431 95 I N -0.260 120.189 120.570 -0.203 0.000 2.163 95 I HA -0.399 3.771 4.170 -0.001 0.000 0.243 95 I C 2.686 178.583 176.117 -0.366 0.000 1.085 95 I CA 1.161 62.330 61.300 -0.218 0.000 1.347 95 I CB -0.448 37.443 38.000 -0.182 0.000 1.044 95 I HN 0.375 nan 8.210 nan 0.000 0.408 96 c N 1.249 119.418 118.600 -0.719 0.000 2.413 96 c HA -0.158 4.412 4.570 -0.001 0.000 0.277 96 c C 2.802 176.662 174.090 -0.383 0.000 1.265 96 c CA 1.172 56.958 56.329 -0.904 0.000 1.752 96 c CB -0.990 41.016 42.510 -0.840 0.000 1.998 96 c HN 0.443 nan 8.230 nan 0.000 0.489 97 E N -0.281 119.760 120.200 -0.265 0.000 2.204 97 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 97 E C 2.253 178.764 176.600 -0.148 0.000 0.989 97 E CA 1.268 57.564 56.400 -0.172 0.000 0.824 97 E CB -0.573 29.047 29.700 -0.133 0.000 0.756 97 E HN 0.768 nan 8.360 nan 0.000 0.477 98 c N 1.130 119.646 118.600 -0.140 0.000 2.466 98 c HA -0.080 4.489 4.570 -0.001 0.000 0.278 98 c C 2.222 176.253 174.090 -0.098 0.000 1.288 98 c CA 0.433 56.691 56.329 -0.118 0.000 1.722 98 c CB -0.604 41.852 42.510 -0.090 0.000 2.017 98 c HN 0.382 nan 8.230 nan 0.000 0.488 99 D N 0.832 121.154 120.400 -0.130 0.000 2.097 99 D HA -0.139 4.501 4.640 -0.001 0.000 0.195 99 D C 2.101 178.332 176.300 -0.115 0.000 0.989 99 D CA 1.150 55.012 54.000 -0.229 0.000 0.827 99 D CB -0.505 40.236 40.800 -0.098 0.000 0.966 99 D HN 0.536 nan 8.370 nan 0.000 0.456 100 K N 0.872 121.192 120.400 -0.132 0.000 2.032 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 100 K C 2.028 178.546 176.600 -0.136 0.000 1.048 100 K CA 1.537 57.742 56.287 -0.137 0.000 0.927 100 K CB -0.127 32.282 32.500 -0.152 0.000 0.712 100 K HN 0.031 nan 8.250 nan 0.000 0.441 101 A N 1.033 123.769 122.820 -0.141 0.000 1.908 101 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 101 A C 2.380 179.836 177.584 -0.212 0.000 1.181 101 A CA 2.096 54.046 52.037 -0.145 0.000 0.627 101 A CB -0.977 17.946 19.000 -0.129 0.000 0.818 101 A HN 0.546 nan 8.150 nan 0.000 0.445 102 A N -0.255 122.398 122.820 -0.279 0.000 1.873 102 A HA 0.190 4.509 4.320 -0.001 0.000 0.215 102 A C 2.543 179.705 177.584 -0.703 0.000 1.186 102 A CA 2.113 53.826 52.037 -0.539 0.000 0.616 102 A CB -1.135 17.456 19.000 -0.681 0.000 0.823 102 A HN 1.127 nan 8.150 nan 0.000 0.442 103 A N -0.074 122.553 122.820 -0.322 0.000 1.908 103 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 103 A C 2.100 179.594 177.584 -0.149 0.000 1.181 103 A CA 1.722 53.650 52.037 -0.181 0.000 0.627 103 A CB -0.632 18.346 19.000 -0.036 0.000 0.818 103 A HN 0.519 nan 8.150 nan 0.000 0.445 104 I N -1.303 119.178 120.570 -0.148 0.000 2.500 104 I HA -0.200 3.969 4.170 -0.001 0.000 0.252 104 I C 2.554 178.618 176.117 -0.089 0.000 1.142 104 I CA 0.732 61.979 61.300 -0.088 0.000 1.451 104 I CB -0.332 37.622 38.000 -0.077 0.000 1.093 104 I HN 0.536 nan 8.210 nan 0.000 0.430 105 c N 0.815 119.306 118.600 -0.182 0.000 2.422 105 c HA -0.181 4.388 4.570 -0.001 0.000 0.279 105 c C 2.768 176.843 174.090 -0.024 0.000 1.305 105 c CA 0.627 56.870 56.329 -0.143 0.000 1.757 105 c CB -1.001 41.366 42.510 -0.237 0.000 1.962 105 c HN 0.402 nan 8.230 nan 0.000 0.499 106 F N 1.107 120.996 119.950 -0.101 0.000 2.113 106 F HA 0.018 4.545 4.527 -0.001 0.000 0.297 106 F C 2.659 178.435 175.800 -0.040 0.000 1.103 106 F CA 1.557 59.487 58.000 -0.116 0.000 1.248 106 F CB -1.202 37.585 39.000 -0.355 0.000 0.999 106 F HN 0.229 nan 8.300 nan 0.000 0.475 107 R N 0.436 121.022 120.500 0.143 0.000 2.073 107 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 107 R C 2.093 178.432 176.300 0.065 0.000 1.134 107 R CA 1.659 57.805 56.100 0.077 0.000 0.952 107 R CB -0.374 29.947 30.300 0.035 0.000 0.850 107 R HN 0.356 nan 8.270 nan 0.000 0.433 108 Q N -0.420 119.411 119.800 0.052 0.000 2.297 108 Q HA -0.089 4.251 4.340 -0.001 0.000 0.208 108 Q C 0.597 176.634 176.000 0.062 0.000 0.981 108 Q CA 1.006 56.833 55.803 0.041 0.000 0.876 108 Q CB 0.110 28.860 28.738 0.020 0.000 0.921 108 Q HN 0.393 nan 8.270 nan 0.000 0.446 109 N N -0.353 118.406 118.700 0.098 0.000 2.235 109 N HA 0.116 4.855 4.740 -0.001 0.000 0.231 109 N C 0.947 176.542 175.510 0.142 0.000 1.177 109 N CA 0.017 53.137 53.050 0.117 0.000 0.874 109 N CB 0.662 39.231 38.487 0.137 0.000 1.097 109 N HN 0.206 nan 8.380 nan 0.000 0.518 110 L N 1.383 122.677 121.223 0.119 0.000 2.127 110 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 110 L C 1.464 178.401 176.870 0.112 0.000 1.089 110 L CA 1.221 56.124 54.840 0.105 0.000 0.757 110 L CB -0.140 41.944 42.059 0.042 0.000 0.899 110 L HN 0.215 nan 8.230 nan 0.000 0.434 111 N N -1.414 117.339 118.700 0.089 0.000 2.609 111 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 111 N C 1.192 176.760 175.510 0.097 0.000 1.157 111 N CA 1.355 54.452 53.050 0.079 0.000 0.918 111 N CB -0.740 37.780 38.487 0.055 0.000 0.978 111 N HN 0.407 nan 8.380 nan 0.000 0.448 112 T N -5.534 109.097 114.554 0.130 0.000 3.091 112 T HA 0.108 4.457 4.350 -0.001 0.000 0.277 112 T C -0.057 174.749 174.700 0.175 0.000 0.996 112 T CA -0.787 61.391 62.100 0.130 0.000 0.897 112 T CB -0.780 68.154 68.868 0.111 0.000 1.109 112 T HN 0.132 nan 8.240 nan 0.000 0.534 113 Y N 2.756 123.099 120.300 0.072 0.000 2.526 113 Y HA 0.469 5.018 4.550 -0.001 0.000 0.330 113 Y C 0.212 176.180 175.900 0.115 0.000 1.156 113 Y CA -0.088 58.054 58.100 0.070 0.000 1.419 113 Y CB 0.581 39.012 38.460 -0.049 0.000 1.250 113 Y HN 0.242 nan 8.280 nan 0.000 0.540 114 S N 4.785 120.374 115.700 -0.185 0.000 2.502 114 S HA 0.338 4.808 4.470 -0.001 0.000 0.304 114 S C 0.403 174.876 174.600 -0.212 0.000 1.097 114 S CA -0.925 57.198 58.200 -0.129 0.000 1.045 114 S CB 1.202 64.295 63.200 -0.179 0.000 1.019 114 S HN 0.808 nan 8.310 nan 0.000 0.481 115 K N 2.935 123.292 120.400 -0.072 0.000 2.280 115 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 115 K C 1.908 178.433 176.600 -0.125 0.000 1.047 115 K CA 1.294 57.568 56.287 -0.021 0.000 0.942 115 K CB -0.051 32.464 32.500 0.026 0.000 0.739 115 K HN 0.725 nan 8.250 nan 0.000 0.457 116 K N -0.140 120.111 120.400 -0.248 0.000 2.360 116 K HA -0.145 4.175 4.320 -0.001 0.000 0.201 116 K C 0.613 176.990 176.600 -0.371 0.000 1.046 116 K CA 1.253 57.341 56.287 -0.332 0.000 0.945 116 K CB -0.017 32.208 32.500 -0.459 0.000 0.750 116 K HN 0.102 nan 8.250 nan 0.000 0.464 117 Y N 0.840 120.935 120.300 -0.341 0.000 2.524 117 Y HA 0.353 4.903 4.550 -0.001 0.000 0.266 117 Y C 0.432 175.920 175.900 -0.686 0.000 1.180 117 Y CA -0.642 57.081 58.100 -0.629 0.000 1.244 117 Y CB 0.022 37.779 38.460 -1.170 0.000 1.125 117 Y HN -0.012 nan 8.280 nan 0.000 0.524 118 M N 0.169 119.652 119.600 -0.194 0.000 2.235 118 M HA 0.161 4.641 4.480 -0.001 0.000 0.351 118 M C 0.546 176.869 176.300 0.039 0.000 1.178 118 M CA 0.058 55.349 55.300 -0.014 0.000 1.143 118 M CB 0.676 33.318 32.600 0.069 0.000 1.530 118 M HN 0.208 nan 8.290 nan 0.000 0.461 119 L N 1.812 123.083 121.223 0.080 0.000 3.976 119 L HA -0.293 4.047 4.340 -0.001 0.000 0.418 119 L C -0.399 176.513 176.870 0.071 0.000 1.177 119 L CA 0.048 54.935 54.840 0.079 0.000 0.968 119 L CB -2.386 39.705 42.059 0.054 0.000 1.933 119 L HN 0.623 nan 8.230 nan 0.000 0.976 120 Y N 2.583 122.846 120.300 -0.062 0.000 2.810 120 Y HA 0.151 4.701 4.550 -0.001 0.000 0.332 120 Y C -1.372 174.475 175.900 -0.088 0.000 1.243 120 Y CA -1.248 56.797 58.100 -0.092 0.000 1.537 120 Y CB 0.492 38.874 38.460 -0.129 0.000 1.265 120 Y HN -0.058 nan 8.280 nan 0.000 0.572 121 P HA 0.102 nan 4.420 nan 0.000 0.276 121 P C -1.076 175.986 177.300 -0.397 0.000 1.235 121 P CA -0.381 62.504 63.100 -0.358 0.000 0.772 121 P CB 0.596 32.014 31.700 -0.471 0.000 0.871 125 L N 0.852 121.776 121.223 -0.498 0.000 2.640 125 L HA 0.322 4.662 4.340 -0.001 0.000 0.230 125 L C 0.012 176.875 176.870 -0.012 0.000 1.123 125 L CA 0.055 54.707 54.840 -0.312 0.000 0.900 125 L CB 0.472 42.190 42.059 -0.568 0.000 1.146 125 L HN 0.261 nan 8.230 nan 0.000 0.484 126 c N 1.699 120.307 118.600 0.014 0.000 2.116 126 c HA 0.336 4.906 4.570 -0.001 0.000 0.367 126 c C 0.659 174.762 174.090 0.022 0.000 1.039 126 c CA -0.732 55.617 56.329 0.033 0.000 1.465 126 c CB -1.131 41.377 42.510 -0.003 0.000 1.783 126 c HN 0.253 nan 8.230 nan 0.000 0.470 127 K N 1.361 121.779 120.400 0.030 0.000 2.208 127 K HA 0.844 5.163 4.320 -0.001 0.000 0.247 127 K C 0.520 177.140 176.600 0.034 0.000 0.953 127 K CA 0.190 56.498 56.287 0.035 0.000 0.837 127 K CB 1.809 34.333 32.500 0.039 0.000 1.131 127 K HN 0.820 nan 8.250 nan 0.000 0.431 128 G N 0.998 109.821 108.800 0.039 0.000 2.306 128 G HA2 0.046 4.005 3.960 -0.001 0.000 0.262 128 G HA3 0.046 4.005 3.960 -0.001 0.000 0.262 128 G C -1.800 173.134 174.900 0.057 0.000 1.263 128 G CA -0.669 44.455 45.100 0.039 0.000 1.088 128 G HN 0.627 nan 8.290 nan 0.000 0.489 129 E N -1.311 118.924 120.200 0.060 0.000 2.378 129 E HA 0.726 5.076 4.350 -0.001 0.000 0.283 129 E C -1.338 175.307 176.600 0.076 0.000 0.979 129 E CA -0.961 55.490 56.400 0.085 0.000 0.795 129 E CB 2.003 31.744 29.700 0.068 0.000 1.221 129 E HN 0.794 nan 8.360 nan 0.000 0.428 130 L N 1.978 123.278 121.223 0.128 0.000 2.528 130 L HA 0.476 4.816 4.340 -0.001 0.000 0.267 130 L C -0.578 176.427 176.870 0.225 0.000 0.961 130 L CA -0.852 54.047 54.840 0.099 0.000 0.866 130 L CB 2.098 44.113 42.059 -0.072 0.000 1.248 130 L HN 0.626 nan 8.230 nan 0.000 0.404 133 c N 0.000 118.668 118.600 0.114 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.341 56.329 0.020 0.000 1.963 133 c CB 0.000 42.432 42.510 -0.130 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568