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 1u78_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRGSALSDTE RAQLDVMKLL NVSLHEMSRK ISRSRHCIRV YLKDPVSYGT DATA SEQUENCE SKRAPRRKAL SVRDERNVIR AASNSCKTAR DIRNELQLSA SKRTILNVIK DATA SEQUENCE RSG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.021 0.000 1.155 2 P CA 0.000 63.109 63.100 0.016 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 R N -0.232 120.286 120.500 0.030 0.000 2.148 3 R HA 0.250 4.590 4.340 -0.000 0.000 0.227 3 R C 0.972 177.287 176.300 0.025 0.000 1.103 3 R CA 1.427 57.544 56.100 0.028 0.000 0.983 3 R CB -0.640 29.681 30.300 0.037 0.000 0.874 3 R HN 0.598 nan 8.270 nan 0.000 0.451 4 G N -0.319 108.497 108.800 0.027 0.000 2.630 4 G HA2 0.339 4.299 3.960 -0.000 0.000 0.296 4 G HA3 0.339 4.299 3.960 -0.000 0.000 0.296 4 G C -0.657 174.257 174.900 0.023 0.000 1.285 4 G CA -0.416 44.698 45.100 0.023 0.000 0.958 4 G HN 0.146 nan 8.290 nan 0.000 0.479 5 S N -0.537 115.175 115.700 0.020 0.000 2.580 5 S HA 0.516 4.986 4.470 -0.000 0.000 0.266 5 S C 0.689 175.316 174.600 0.045 0.000 1.354 5 S CA 0.240 58.454 58.200 0.024 0.000 1.008 5 S CB 0.942 64.151 63.200 0.015 0.000 0.898 5 S HN 1.632 nan 8.310 nan 0.000 0.555 6 A N 2.221 125.078 122.820 0.061 0.000 2.401 6 A HA 0.443 4.763 4.320 -0.000 0.000 0.259 6 A C 0.510 178.165 177.584 0.119 0.000 1.103 6 A CA -0.759 51.361 52.037 0.138 0.000 0.789 6 A CB -0.422 18.658 19.000 0.133 0.000 1.035 6 A HN 0.907 nan 8.150 nan 0.000 0.491 7 L N 2.756 124.052 121.223 0.121 0.000 2.706 7 L HA -0.044 4.296 4.340 -0.000 0.000 0.282 7 L C 1.358 178.192 176.870 -0.060 0.000 1.219 7 L CA 0.090 54.873 54.840 -0.095 0.000 0.935 7 L CB -0.386 41.410 42.059 -0.438 0.000 1.204 7 L HN 0.933 nan 8.230 nan 0.000 0.491 8 S N 1.229 116.881 115.700 -0.080 0.000 2.634 8 S HA 0.133 4.603 4.470 -0.000 0.000 0.261 8 S C 0.748 175.288 174.600 -0.100 0.000 1.271 8 S CA -0.730 57.438 58.200 -0.054 0.000 0.985 8 S CB 1.096 64.268 63.200 -0.047 0.000 0.968 8 S HN 0.597 nan 8.310 nan 0.000 0.568 9 D N 1.436 121.802 120.400 -0.056 0.000 2.106 9 D HA -0.122 4.518 4.640 -0.000 0.000 0.191 9 D C 2.322 178.572 176.300 -0.084 0.000 0.997 9 D CA 2.368 56.333 54.000 -0.058 0.000 0.834 9 D CB -1.247 39.540 40.800 -0.022 0.000 0.956 9 D HN 0.863 nan 8.370 nan 0.000 0.448 10 T N -0.521 113.991 114.554 -0.070 0.000 2.708 10 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 10 T C 1.721 176.357 174.700 -0.106 0.000 1.037 10 T CA 1.407 63.465 62.100 -0.070 0.000 1.146 10 T CB -0.501 68.338 68.868 -0.049 0.000 0.865 10 T HN 0.323 nan 8.240 nan 0.000 0.435 11 E N 1.169 121.291 120.200 -0.131 0.000 2.153 11 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 11 E C 2.510 178.940 176.600 -0.283 0.000 0.988 11 E CA 0.754 57.050 56.400 -0.173 0.000 0.811 11 E CB -0.246 29.354 29.700 -0.167 0.000 0.746 11 E HN 0.481 nan 8.360 nan 0.000 0.466 12 R N 1.087 121.366 120.500 -0.368 0.000 2.066 12 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 12 R C 2.481 178.621 176.300 -0.267 0.000 1.131 12 R CA 1.313 57.064 56.100 -0.582 0.000 0.955 12 R CB -0.485 29.370 30.300 -0.742 0.000 0.851 12 R HN 0.194 nan 8.270 nan 0.000 0.432 13 A N 0.982 123.721 122.820 -0.136 0.000 1.948 13 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 13 A C 2.030 179.583 177.584 -0.051 0.000 1.177 13 A CA 1.624 53.628 52.037 -0.055 0.000 0.636 13 A CB -0.473 18.503 19.000 -0.040 0.000 0.815 13 A HN 0.387 nan 8.150 nan 0.000 0.449 14 Q N -0.598 119.153 119.800 -0.081 0.000 2.046 14 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 14 Q C 2.128 178.100 176.000 -0.048 0.000 0.975 14 Q CA 1.316 57.083 55.803 -0.059 0.000 0.836 14 Q CB -0.340 28.359 28.738 -0.065 0.000 0.896 14 Q HN 0.677 nan 8.270 nan 0.000 0.428 15 L N 1.087 122.258 121.223 -0.086 0.000 2.021 15 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 15 L C 1.950 178.853 176.870 0.055 0.000 1.074 15 L CA 1.305 56.125 54.840 -0.034 0.000 0.760 15 L CB -0.671 41.317 42.059 -0.118 0.000 0.889 15 L HN 0.274 nan 8.230 nan 0.000 0.433 16 D N -0.477 119.968 120.400 0.076 0.000 2.108 16 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 16 D C 2.171 178.497 176.300 0.044 0.000 0.995 16 D CA 1.519 55.574 54.000 0.092 0.000 0.834 16 D CB -0.574 40.279 40.800 0.088 0.000 0.967 16 D HN 0.140 nan 8.370 nan 0.000 0.446 17 V N 0.752 120.679 119.914 0.021 0.000 2.515 17 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 17 V C 2.279 178.381 176.094 0.012 0.000 1.058 17 V CA 1.182 63.490 62.300 0.013 0.000 1.064 17 V CB -0.255 31.571 31.823 0.004 0.000 0.675 17 V HN 0.197 nan 8.190 nan 0.000 0.461 18 M N -0.320 119.286 119.600 0.011 0.000 2.132 18 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 18 M C 2.227 178.537 176.300 0.017 0.000 1.065 18 M CA 2.284 57.590 55.300 0.011 0.000 1.122 18 M CB -0.682 31.922 32.600 0.007 0.000 1.365 18 M HN 0.296 nan 8.290 nan 0.000 0.411 19 K N 1.810 122.225 120.400 0.025 0.000 2.020 19 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 19 K C 1.587 178.197 176.600 0.016 0.000 1.050 19 K CA 1.770 58.071 56.287 0.024 0.000 0.929 19 K CB -0.824 31.695 32.500 0.032 0.000 0.714 19 K HN 0.315 nan 8.250 nan 0.000 0.443 20 L N 0.337 121.569 121.223 0.015 0.000 2.261 20 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 20 L C 1.837 178.712 176.870 0.009 0.000 1.114 20 L CA 0.798 55.644 54.840 0.010 0.000 0.777 20 L CB -0.328 41.737 42.059 0.010 0.000 0.910 20 L HN 0.183 nan 8.230 nan 0.000 0.440 21 L N -0.844 120.384 121.223 0.010 0.000 2.628 21 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 21 L C 0.362 177.238 176.870 0.010 0.000 1.137 21 L CA 0.080 54.925 54.840 0.009 0.000 0.909 21 L CB -0.428 41.636 42.059 0.008 0.000 1.137 21 L HN 0.292 nan 8.230 nan 0.000 0.470 22 N N -0.589 118.118 118.700 0.011 0.000 2.727 22 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 22 N C -0.231 175.289 175.510 0.016 0.000 1.048 22 N CA -0.187 52.871 53.050 0.013 0.000 0.714 22 N CB -0.756 37.737 38.487 0.011 0.000 0.959 22 N HN 0.032 nan 8.380 nan 0.000 0.544 23 V N 0.891 120.815 119.914 0.017 0.000 2.775 23 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 23 V C 1.217 177.327 176.094 0.027 0.000 1.062 23 V CA -0.126 62.186 62.300 0.021 0.000 1.063 23 V CB 1.551 33.385 31.823 0.018 0.000 0.994 23 V HN 0.424 nan 8.190 nan 0.000 0.483 24 S N 4.354 120.077 115.700 0.037 0.000 2.606 24 S HA 0.241 4.711 4.470 -0.000 0.000 0.257 24 S C 0.932 175.561 174.600 0.047 0.000 1.327 24 S CA -0.256 57.976 58.200 0.052 0.000 0.984 24 S CB 0.398 63.646 63.200 0.080 0.000 0.941 24 S HN 0.519 nan 8.310 nan 0.000 0.576 25 L N -0.019 121.229 121.223 0.042 0.000 2.127 25 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 25 L C 2.839 179.690 176.870 -0.031 0.000 1.080 25 L CA 0.944 55.775 54.840 -0.014 0.000 0.768 25 L CB -0.642 41.379 42.059 -0.063 0.000 0.924 25 L HN 0.787 nan 8.230 nan 0.000 0.444 26 H N -0.062 119.018 119.070 0.016 0.000 2.319 26 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 26 H C 2.116 177.450 175.328 0.009 0.000 1.097 26 H CA 1.552 57.608 56.048 0.013 0.000 1.285 26 H CB 0.150 29.919 29.762 0.011 0.000 1.368 26 H HN 0.322 nan 8.280 nan 0.000 0.495 27 E N 0.348 120.626 120.200 0.130 0.000 2.153 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 27 E C 2.323 178.947 176.600 0.039 0.000 0.988 27 E CA 0.407 56.849 56.400 0.070 0.000 0.811 27 E CB -0.064 29.668 29.700 0.053 0.000 0.746 27 E HN 0.436 nan 8.360 nan 0.000 0.466 28 M N 0.091 119.707 119.600 0.027 0.000 2.132 28 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 28 M C 2.537 178.835 176.300 -0.003 0.000 1.065 28 M CA 1.489 56.794 55.300 0.007 0.000 1.122 28 M CB -0.094 32.507 32.600 0.003 0.000 1.365 28 M HN 0.022 nan 8.290 nan 0.000 0.411 29 S N 0.103 115.801 115.700 -0.004 0.000 2.402 29 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 29 S C 1.833 176.437 174.600 0.006 0.000 1.021 29 S CA 0.827 59.021 58.200 -0.009 0.000 0.974 29 S CB -0.267 62.919 63.200 -0.023 0.000 0.800 29 S HN 0.435 nan 8.310 nan 0.000 0.484 30 R N 1.228 121.742 120.500 0.023 0.000 2.070 30 R HA 0.024 4.364 4.340 -0.000 0.000 0.233 30 R C 2.419 178.724 176.300 0.010 0.000 1.137 30 R CA 1.622 57.736 56.100 0.024 0.000 0.945 30 R CB -0.220 30.101 30.300 0.035 0.000 0.845 30 R HN 0.434 nan 8.270 nan 0.000 0.430 31 K N 0.679 121.082 120.400 0.006 0.000 2.283 31 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 31 K C 1.907 178.499 176.600 -0.013 0.000 1.048 31 K CA 1.122 57.407 56.287 -0.003 0.000 0.948 31 K CB -0.013 32.485 32.500 -0.004 0.000 0.742 31 K HN 0.423 nan 8.250 nan 0.000 0.458 32 I N -3.000 117.558 120.570 -0.019 0.000 4.025 32 I HA 0.226 4.396 4.170 -0.000 0.000 0.336 32 I C -0.550 175.551 176.117 -0.026 0.000 1.390 32 I CA -0.471 60.810 61.300 -0.031 0.000 1.099 32 I CB 0.403 38.371 38.000 -0.053 0.000 1.049 32 I HN -0.183 nan 8.210 nan 0.000 0.394 33 S N 1.885 117.577 115.700 -0.014 0.000 3.628 33 S HA -0.129 4.341 4.470 -0.000 0.000 0.373 33 S C -0.025 174.569 174.600 -0.010 0.000 0.968 33 S CA 0.570 58.766 58.200 -0.007 0.000 1.215 33 S CB -1.259 61.938 63.200 -0.006 0.000 0.912 33 S HN 0.634 nan 8.310 nan 0.000 0.495 34 R N 0.698 121.191 120.500 -0.013 0.000 2.725 34 R HA 0.502 4.842 4.340 -0.000 0.000 0.277 34 R C 0.116 176.412 176.300 -0.006 0.000 0.987 34 R CA -0.535 55.555 56.100 -0.015 0.000 0.901 34 R CB 1.693 31.969 30.300 -0.039 0.000 1.207 34 R HN 0.460 nan 8.270 nan 0.000 0.463 35 S N 1.039 116.744 115.700 0.008 0.000 2.572 35 S HA 0.171 4.641 4.470 -0.000 0.000 0.279 35 S C 1.167 175.774 174.600 0.013 0.000 1.341 35 S CA -0.337 57.877 58.200 0.024 0.000 1.043 35 S CB 1.434 64.672 63.200 0.063 0.000 0.887 35 S HN 0.572 nan 8.310 nan 0.000 0.516 36 R N 0.508 121.005 120.500 -0.006 0.000 2.082 36 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 36 R C 2.307 178.637 176.300 0.050 0.000 1.136 36 R CA 1.919 58.001 56.100 -0.031 0.000 0.935 36 R CB -0.956 29.266 30.300 -0.130 0.000 0.842 36 R HN 0.935 nan 8.270 nan 0.000 0.430 37 H N -0.061 118.992 119.070 -0.028 0.000 2.337 37 H HA -0.338 4.218 4.556 -0.000 0.000 0.288 37 H C 2.329 177.674 175.328 0.028 0.000 1.117 37 H CA 1.897 57.945 56.048 0.001 0.000 1.205 37 H CB -0.137 29.630 29.762 0.008 0.000 1.353 37 H HN 0.449 nan 8.280 nan 0.000 0.480 38 C N 0.294 119.574 119.300 -0.032 0.000 2.473 38 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 38 C C 2.815 177.796 174.990 -0.015 0.000 1.250 38 C CA 0.973 59.939 59.018 -0.086 0.000 1.713 38 C CB -1.286 26.433 27.740 -0.035 0.000 2.066 38 C HN 0.617 nan 8.230 nan 0.000 0.474 39 I N 0.953 121.520 120.570 -0.006 0.000 2.118 39 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 39 I C 2.926 179.083 176.117 0.068 0.000 1.070 39 I CA 2.315 63.631 61.300 0.027 0.000 1.327 39 I CB -0.655 37.345 38.000 0.000 0.000 1.034 39 I HN 0.374 nan 8.210 nan 0.000 0.405 40 R N 0.289 120.813 120.500 0.040 0.000 2.119 40 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 40 R C 2.214 178.536 176.300 0.037 0.000 1.146 40 R CA 1.943 58.066 56.100 0.039 0.000 0.962 40 R CB -0.247 30.083 30.300 0.050 0.000 0.863 40 R HN 0.219 nan 8.270 nan 0.000 0.442 41 V N -0.380 119.560 119.914 0.044 0.000 2.407 41 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 41 V C 1.804 177.943 176.094 0.074 0.000 1.041 41 V CA 1.643 63.971 62.300 0.048 0.000 1.040 41 V CB -0.630 31.205 31.823 0.021 0.000 0.671 41 V HN 0.406 nan 8.190 nan 0.000 0.455 42 Y N 0.909 121.205 120.300 -0.007 0.000 2.128 42 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 42 Y C 2.145 178.019 175.900 -0.043 0.000 1.154 42 Y CA 1.829 59.892 58.100 -0.061 0.000 1.149 42 Y CB -0.285 37.999 38.460 -0.292 0.000 0.976 42 Y HN 0.154 nan 8.280 nan 0.000 0.505 43 L N -0.010 121.106 121.223 -0.178 0.000 2.141 43 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 43 L C 2.386 179.141 176.870 -0.192 0.000 1.094 43 L CA 1.423 56.123 54.840 -0.233 0.000 0.763 43 L CB -0.529 41.519 42.059 -0.019 0.000 0.908 43 L HN 0.113 nan 8.230 nan 0.000 0.437 44 K N -0.481 119.854 120.400 -0.109 0.000 2.209 44 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 44 K C 0.115 176.657 176.600 -0.096 0.000 1.048 44 K CA 1.065 57.308 56.287 -0.072 0.000 0.940 44 K CB 0.123 32.606 32.500 -0.028 0.000 0.729 44 K HN 0.067 nan 8.250 nan 0.000 0.451 45 D N -1.732 118.580 120.400 -0.147 0.000 3.250 45 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 45 D C -2.258 173.930 176.300 -0.185 0.000 1.342 45 D CA -1.190 52.734 54.000 -0.127 0.000 0.807 45 D CB 0.840 41.607 40.800 -0.055 0.000 1.449 45 D HN -0.167 nan 8.370 nan 0.000 0.610 46 P HA -0.123 nan 4.420 nan 0.000 0.216 46 P C 1.673 178.914 177.300 -0.098 0.000 1.153 46 P CA 0.439 63.234 63.100 -0.509 0.000 0.848 46 P CB 0.495 31.803 31.700 -0.653 0.000 0.787 47 V N 1.052 120.930 119.914 -0.060 0.000 2.546 47 V HA -0.193 3.927 4.120 -0.000 0.000 0.254 47 V C 2.249 178.366 176.094 0.038 0.000 1.076 47 V CA 2.472 64.776 62.300 0.006 0.000 1.087 47 V CB -1.405 30.412 31.823 -0.010 0.000 0.674 47 V HN 0.354 nan 8.190 nan 0.000 0.470 48 S N -2.919 112.801 115.700 0.034 0.000 2.578 48 S HA 0.184 4.654 4.470 -0.000 0.000 0.231 48 S C 0.327 174.968 174.600 0.069 0.000 0.994 48 S CA -0.466 57.757 58.200 0.038 0.000 0.956 48 S CB -0.401 62.803 63.200 0.007 0.000 0.870 48 S HN 0.463 nan 8.310 nan 0.000 0.494 49 Y N 3.475 123.786 120.300 0.018 0.000 2.805 49 Y HA 0.325 4.875 4.550 -0.000 0.000 0.331 49 Y C 1.400 177.333 175.900 0.055 0.000 1.241 49 Y CA 1.258 59.402 58.100 0.073 0.000 1.546 49 Y CB -0.290 38.301 38.460 0.219 0.000 1.248 49 Y HN 0.496 nan 8.280 nan 0.000 0.559 50 G N 3.793 112.232 108.800 -0.603 0.000 2.160 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 50 G C 0.812 175.614 174.900 -0.164 0.000 1.008 50 G CA 0.644 45.496 45.100 -0.412 0.000 0.724 50 G HN 0.798 nan 8.290 nan 0.000 0.514 51 T N -0.515 113.967 114.554 -0.119 0.000 3.014 51 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 51 T C 1.432 176.101 174.700 -0.052 0.000 1.060 51 T CA 1.292 63.359 62.100 -0.054 0.000 1.040 51 T CB -0.022 68.832 68.868 -0.023 0.000 0.971 51 T HN 1.011 nan 8.240 nan 0.000 0.497 52 S N 1.867 117.525 115.700 -0.070 0.000 2.423 52 S HA 0.432 4.902 4.470 -0.000 0.000 0.317 52 S C -0.170 174.400 174.600 -0.050 0.000 1.065 52 S CA -0.733 57.436 58.200 -0.052 0.000 1.111 52 S CB 0.453 63.624 63.200 -0.049 0.000 0.968 52 S HN 0.270 nan 8.310 nan 0.000 0.474 53 K N 2.938 123.317 120.400 -0.036 0.000 2.336 53 K HA 0.193 4.513 4.320 -0.000 0.000 0.262 53 K C -0.036 176.548 176.600 -0.028 0.000 0.992 53 K CA -0.083 56.185 56.287 -0.031 0.000 0.927 53 K CB 0.413 32.900 32.500 -0.022 0.000 0.956 53 K HN 0.640 nan 8.250 nan 0.000 0.495 54 R N 0.955 121.440 120.500 -0.025 0.000 2.387 54 R HA 0.269 4.609 4.340 -0.000 0.000 0.314 54 R C -0.898 175.393 176.300 -0.015 0.000 0.958 54 R CA -0.555 55.533 56.100 -0.020 0.000 0.846 54 R CB 1.816 32.103 30.300 -0.021 0.000 1.147 54 R HN 0.678 nan 8.270 nan 0.000 0.447 55 A N 5.676 128.489 122.820 -0.012 0.000 2.561 55 A HA 0.128 4.448 4.320 -0.000 0.000 0.251 55 A C -1.542 176.037 177.584 -0.008 0.000 1.062 55 A CA -0.684 51.348 52.037 -0.009 0.000 0.761 55 A CB -0.500 18.496 19.000 -0.007 0.000 0.986 55 A HN 0.527 nan 8.150 nan 0.000 0.510 56 P HA 0.315 nan 4.420 nan 0.000 0.277 56 P C -0.061 177.236 177.300 -0.005 0.000 1.271 56 P CA -0.655 62.441 63.100 -0.007 0.000 0.795 56 P CB 0.513 32.210 31.700 -0.006 0.000 1.101 57 R N 0.168 120.665 120.500 -0.005 0.000 2.801 57 R HA 0.276 4.616 4.340 -0.000 0.000 0.273 57 R C 0.178 176.476 176.300 -0.003 0.000 1.080 57 R CA -0.539 55.559 56.100 -0.004 0.000 1.197 57 R CB 0.135 30.433 30.300 -0.003 0.000 1.109 57 R HN 0.282 nan 8.270 nan 0.000 0.535 58 R N 1.239 121.737 120.500 -0.003 0.000 2.500 58 R HA 0.247 4.587 4.340 -0.000 0.000 0.277 58 R C -0.010 176.289 176.300 -0.002 0.000 1.026 58 R CA -0.709 55.390 56.100 -0.002 0.000 1.058 58 R CB 0.214 30.512 30.300 -0.002 0.000 1.078 58 R HN 0.588 nan 8.270 nan 0.000 0.509 59 K N 0.575 120.974 120.400 -0.002 0.000 2.188 59 K HA 0.128 4.448 4.320 -0.000 0.000 0.246 59 K C 0.995 177.594 176.600 -0.002 0.000 1.026 59 K CA 0.293 56.579 56.287 -0.002 0.000 0.871 59 K CB 0.383 32.882 32.500 -0.002 0.000 1.042 59 K HN 0.683 nan 8.250 nan 0.000 0.509 60 A N 0.802 123.622 122.820 -0.001 0.000 2.195 60 A HA 0.173 4.493 4.320 -0.000 0.000 0.210 60 A C 0.588 178.171 177.584 -0.001 0.000 1.165 60 A CA 0.340 52.376 52.037 -0.001 0.000 0.806 60 A CB 0.169 19.168 19.000 -0.001 0.000 0.847 60 A HN 0.433 nan 8.150 nan 0.000 0.482 61 L N 0.703 121.925 121.223 -0.001 0.000 2.386 61 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 61 L C 0.332 177.201 176.870 -0.001 0.000 0.993 61 L CA -0.759 54.080 54.840 -0.001 0.000 0.819 61 L CB 2.220 44.278 42.059 -0.001 0.000 1.294 61 L HN 0.297 nan 8.230 nan 0.000 0.414 62 S N 1.359 117.058 115.700 -0.001 0.000 2.593 62 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 62 S C 1.230 175.829 174.600 -0.001 0.000 1.334 62 S CA -0.742 57.457 58.200 -0.001 0.000 1.015 62 S CB 1.565 64.764 63.200 -0.001 0.000 0.912 62 S HN 0.355 nan 8.310 nan 0.000 0.541 63 V N 2.647 122.561 119.914 -0.001 0.000 2.317 63 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 63 V C 2.907 179.000 176.094 -0.001 0.000 1.065 63 V CA 2.557 64.856 62.300 -0.001 0.000 1.049 63 V CB -1.192 30.631 31.823 -0.001 0.000 0.651 63 V HN 0.938 nan 8.190 nan 0.000 0.450 64 R N -0.093 120.406 120.500 -0.001 0.000 2.088 64 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 64 R C 2.226 178.525 176.300 -0.001 0.000 1.136 64 R CA 2.297 58.397 56.100 -0.001 0.000 0.926 64 R CB -0.528 29.772 30.300 -0.001 0.000 0.837 64 R HN 0.559 nan 8.270 nan 0.000 0.429 65 D N 0.202 120.602 120.400 -0.001 0.000 2.133 65 D HA -0.217 4.423 4.640 -0.000 0.000 0.192 65 D C 1.794 178.094 176.300 -0.001 0.000 1.001 65 D CA 1.464 55.464 54.000 -0.001 0.000 0.844 65 D CB -0.338 40.462 40.800 -0.001 0.000 0.944 65 D HN 0.381 nan 8.370 nan 0.000 0.447 66 E N 0.314 120.513 120.200 -0.001 0.000 2.049 66 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 66 E C 2.213 178.813 176.600 -0.001 0.000 1.007 66 E CA 1.177 57.576 56.400 -0.001 0.000 0.809 66 E CB 0.020 29.719 29.700 -0.001 0.000 0.749 66 E HN 0.082 nan 8.360 nan 0.000 0.450 67 R N 0.234 120.733 120.500 -0.001 0.000 2.105 67 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 67 R C 1.937 178.237 176.300 -0.001 0.000 1.135 67 R CA 1.702 57.801 56.100 -0.001 0.000 0.967 67 R CB -0.024 30.276 30.300 -0.001 0.000 0.861 67 R HN 0.196 nan 8.270 nan 0.000 0.442 68 N N -0.166 118.534 118.700 -0.001 0.000 2.142 68 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 68 N C 1.824 177.334 175.510 -0.001 0.000 1.023 68 N CA 1.202 54.252 53.050 -0.001 0.000 0.852 68 N CB -0.344 38.143 38.487 -0.001 0.000 0.998 68 N HN 0.045 nan 8.380 nan 0.000 0.424 69 V N 2.047 121.961 119.914 -0.001 0.000 2.287 69 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 69 V C 2.286 178.380 176.094 -0.001 0.000 1.053 69 V CA 1.407 63.707 62.300 -0.001 0.000 1.027 69 V CB -0.447 31.376 31.823 -0.001 0.000 0.646 69 V HN 0.167 nan 8.190 nan 0.000 0.447 70 I N -0.557 120.013 120.570 -0.001 0.000 2.179 70 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 70 I C 2.658 178.775 176.117 -0.000 0.000 1.088 70 I CA 1.865 63.164 61.300 -0.001 0.000 1.357 70 I CB -0.467 37.533 38.000 -0.001 0.000 1.051 70 I HN 0.163 nan 8.210 nan 0.000 0.409 71 R N 0.947 121.447 120.500 -0.000 0.000 2.091 71 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 71 R C 2.319 178.619 176.300 -0.000 0.000 1.136 71 R CA 1.661 57.760 56.100 -0.000 0.000 0.959 71 R CB -0.297 30.003 30.300 -0.000 0.000 0.856 71 R HN 0.406 nan 8.270 nan 0.000 0.437 72 A N 0.011 122.831 122.820 -0.000 0.000 1.930 72 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 72 A C 2.192 179.776 177.584 -0.000 0.000 1.175 72 A CA 1.576 53.612 52.037 -0.000 0.000 0.627 72 A CB -0.515 18.485 19.000 -0.000 0.000 0.815 72 A HN 0.510 nan 8.150 nan 0.000 0.443 73 A N -1.666 121.153 122.820 -0.000 0.000 2.081 73 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 73 A C 2.290 179.874 177.584 -0.000 0.000 1.158 73 A CA 1.375 53.411 52.037 -0.000 0.000 0.724 73 A CB -0.514 18.485 19.000 -0.000 0.000 0.826 73 A HN 0.385 nan 8.150 nan 0.000 0.463 74 S N 0.108 115.808 115.700 -0.000 0.000 2.383 74 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 74 S C 1.995 176.595 174.600 -0.000 0.000 1.026 74 S CA 1.186 59.386 58.200 -0.000 0.000 0.981 74 S CB -0.344 62.856 63.200 -0.000 0.000 0.818 74 S HN 0.661 nan 8.310 nan 0.000 0.472 75 N N 0.193 118.893 118.700 -0.000 0.000 2.176 75 N HA 0.064 4.804 4.740 -0.000 0.000 0.187 75 N C 0.656 176.166 175.510 -0.000 0.000 1.043 75 N CA 0.584 53.634 53.050 -0.000 0.000 0.851 75 N CB -0.031 38.456 38.487 -0.000 0.000 1.018 75 N HN 0.219 nan 8.380 nan 0.000 0.436 76 S N -0.577 115.123 115.700 -0.000 0.000 2.638 76 S HA 0.360 4.830 4.470 -0.000 0.000 0.302 76 S C -0.513 174.087 174.600 -0.000 0.000 1.096 76 S CA -0.768 57.432 58.200 -0.000 0.000 0.953 76 S CB 0.990 64.190 63.200 -0.000 0.000 1.107 76 S HN 0.335 nan 8.310 nan 0.000 0.503 77 C N 4.005 123.305 119.300 -0.000 0.000 2.400 77 C HA 0.531 4.991 4.460 -0.000 0.000 0.457 77 C C 0.272 175.261 174.990 -0.000 0.000 1.020 77 C CA -1.351 57.667 59.018 -0.000 0.000 1.258 77 C CB -2.124 25.616 27.740 -0.000 0.000 1.532 77 C HN 0.493 nan 8.230 nan 0.000 0.537 78 K N 1.596 121.996 120.400 -0.000 0.000 2.118 78 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 78 K C 0.617 177.217 176.600 -0.000 0.000 0.961 78 K CA 0.018 56.304 56.287 -0.000 0.000 0.876 78 K CB 1.832 34.332 32.500 -0.000 0.000 1.077 78 K HN 0.650 nan 8.250 nan 0.000 0.440 79 T N -1.774 112.780 114.554 -0.000 0.000 2.860 79 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 79 T C 1.495 176.194 174.700 -0.000 0.000 1.045 79 T CA -0.014 62.086 62.100 -0.000 0.000 1.071 79 T CB 1.065 69.933 68.868 -0.000 0.000 0.985 79 T HN 0.545 nan 8.240 nan 0.000 0.537 80 A N 1.764 124.583 122.820 -0.000 0.000 1.892 80 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 80 A C 2.480 180.064 177.584 -0.000 0.000 1.188 80 A CA 2.176 54.213 52.037 -0.000 0.000 0.631 80 A CB -1.029 17.971 19.000 -0.000 0.000 0.822 80 A HN 0.998 nan 8.150 nan 0.000 0.447 81 R N -0.170 120.329 120.500 -0.000 0.000 2.091 81 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 81 R C 1.608 177.908 176.300 -0.000 0.000 1.136 81 R CA 2.082 58.181 56.100 -0.000 0.000 0.959 81 R CB -0.484 29.816 30.300 -0.000 0.000 0.856 81 R HN 0.499 nan 8.270 nan 0.000 0.437 82 D N 0.296 120.695 120.400 -0.000 0.000 2.103 82 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 82 D C 1.886 178.186 176.300 -0.000 0.000 0.997 82 D CA 1.905 55.905 54.000 -0.000 0.000 0.833 82 D CB -0.309 40.491 40.800 -0.000 0.000 0.961 82 D HN 0.296 nan 8.370 nan 0.000 0.447 83 I N 0.455 121.024 120.570 -0.000 0.000 2.118 83 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 83 I C 2.636 178.753 176.117 -0.000 0.000 1.070 83 I CA 1.190 62.490 61.300 -0.000 0.000 1.327 83 I CB -0.257 37.743 38.000 -0.000 0.000 1.034 83 I HN -0.006 nan 8.210 nan 0.000 0.405 84 R N 0.964 121.464 120.500 -0.000 0.000 2.103 84 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 84 R C 1.950 178.250 176.300 -0.000 0.000 1.142 84 R CA 2.343 58.443 56.100 -0.000 0.000 0.960 84 R CB -0.263 30.037 30.300 -0.000 0.000 0.858 84 R HN 0.387 nan 8.270 nan 0.000 0.439 85 N N 0.290 118.990 118.700 -0.000 0.000 2.300 85 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 85 N C 1.409 176.919 175.510 -0.000 0.000 1.016 85 N CA 0.850 53.900 53.050 -0.000 0.000 0.876 85 N CB -0.072 38.415 38.487 -0.000 0.000 0.979 85 N HN 0.346 nan 8.380 nan 0.000 0.432 86 E N 0.155 120.354 120.200 -0.000 0.000 2.072 86 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 86 E C 0.658 177.258 176.600 -0.000 0.000 0.985 86 E CA 0.736 57.136 56.400 -0.000 0.000 0.801 86 E CB 0.102 29.802 29.700 -0.000 0.000 0.750 86 E HN 0.324 nan 8.360 nan 0.000 0.452 87 L N 0.462 121.685 121.223 -0.000 0.000 2.653 87 L HA 0.161 4.501 4.340 -0.000 0.000 0.231 87 L C 0.246 177.116 176.870 -0.000 0.000 1.153 87 L CA -0.154 54.686 54.840 -0.000 0.000 0.933 87 L CB 0.111 42.169 42.059 -0.000 0.000 1.175 87 L HN 0.018 nan 8.230 nan 0.000 0.473 88 Q N 1.068 120.867 119.800 -0.000 0.000 2.417 88 Q HA -0.222 4.118 4.340 -0.000 0.000 0.350 88 Q C 1.057 177.057 176.000 -0.000 0.000 1.364 88 Q CA 0.311 56.114 55.803 -0.000 0.000 1.024 88 Q CB -0.764 27.974 28.738 -0.000 0.000 1.235 88 Q HN 0.625 nan 8.270 nan 0.000 0.388 89 L N -0.424 120.798 121.223 -0.000 0.000 2.341 89 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 89 L C 1.302 178.172 176.870 -0.000 0.000 1.115 89 L CA 1.199 56.039 54.840 -0.000 0.000 0.820 89 L CB -0.123 41.936 42.059 -0.000 0.000 0.944 89 L HN 0.728 nan 8.230 nan 0.000 0.452 90 S N -0.827 114.872 115.700 -0.000 0.000 3.581 90 S HA -0.198 4.272 4.470 -0.000 0.000 0.354 90 S C 0.011 174.610 174.600 -0.000 0.000 1.059 90 S CA 0.524 58.724 58.200 -0.000 0.000 1.060 90 S CB -2.188 61.012 63.200 -0.000 0.000 0.908 90 S HN 0.488 nan 8.310 nan 0.000 0.475 91 A N 0.876 123.696 122.820 -0.001 0.000 2.435 91 A HA 0.840 5.160 4.320 -0.000 0.000 0.304 91 A C 0.418 178.002 177.584 -0.001 0.000 1.064 91 A CA -0.096 51.941 52.037 -0.001 0.000 0.727 91 A CB 1.385 20.385 19.000 -0.001 0.000 1.284 91 A HN 1.908 nan 8.150 nan 0.000 0.415 92 S N 1.464 117.164 115.700 -0.001 0.000 2.558 92 S HA 0.024 4.494 4.470 -0.000 0.000 0.291 92 S C 1.161 175.761 174.600 -0.000 0.000 1.306 92 S CA 0.494 58.694 58.200 -0.000 0.000 1.056 92 S CB 0.668 63.867 63.200 -0.000 0.000 0.836 92 S HN 0.887 nan 8.310 nan 0.000 0.504 93 K N 1.958 122.358 120.400 -0.000 0.000 2.127 93 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 93 K C 2.145 178.745 176.600 -0.000 0.000 1.047 93 K CA 1.888 58.174 56.287 -0.000 0.000 0.927 93 K CB -0.247 32.252 32.500 -0.000 0.000 0.716 93 K HN 0.715 nan 8.250 nan 0.000 0.450 94 R N 0.335 120.835 120.500 -0.000 0.000 2.081 94 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 94 R C 2.198 178.497 176.300 -0.001 0.000 1.131 94 R CA 2.159 58.258 56.100 -0.000 0.000 0.960 94 R CB -0.773 29.527 30.300 -0.000 0.000 0.856 94 R HN 0.213 nan 8.270 nan 0.000 0.436 95 T N 0.610 115.163 114.554 -0.001 0.000 2.720 95 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 95 T C 1.702 176.402 174.700 -0.001 0.000 1.037 95 T CA 1.653 63.753 62.100 -0.001 0.000 1.144 95 T CB -0.227 68.641 68.868 -0.001 0.000 0.864 95 T HN 0.105 nan 8.240 nan 0.000 0.444 96 I N 0.752 121.321 120.570 -0.001 0.000 2.151 96 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 96 I C 2.250 178.366 176.117 -0.001 0.000 1.080 96 I CA 1.289 62.588 61.300 -0.001 0.000 1.339 96 I CB -0.375 37.624 38.000 -0.001 0.000 1.039 96 I HN 0.206 nan 8.210 nan 0.000 0.409 97 L N -0.015 121.207 121.223 -0.001 0.000 2.079 97 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 97 L C 2.252 179.122 176.870 -0.001 0.000 1.081 97 L CA 1.186 56.026 54.840 -0.000 0.000 0.752 97 L CB -0.644 41.415 42.059 -0.000 0.000 0.896 97 L HN 0.328 nan 8.230 nan 0.000 0.433 98 N N -0.494 118.206 118.700 -0.001 0.000 2.120 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 98 N C 1.825 177.334 175.510 -0.001 0.000 1.024 98 N CA 1.228 54.278 53.050 -0.001 0.000 0.852 98 N CB -0.444 38.043 38.487 -0.001 0.000 1.003 98 N HN 0.070 nan 8.380 nan 0.000 0.424 99 V N 1.491 121.404 119.914 -0.001 0.000 2.261 99 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 99 V C 2.220 178.314 176.094 -0.001 0.000 1.047 99 V CA 1.278 63.578 62.300 -0.001 0.000 1.015 99 V CB -0.449 31.373 31.823 -0.001 0.000 0.642 99 V HN 0.241 nan 8.190 nan 0.000 0.446 100 I N -0.133 120.436 120.570 -0.001 0.000 2.208 100 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 100 I C 2.553 178.670 176.117 -0.001 0.000 1.097 100 I CA 2.020 63.320 61.300 -0.001 0.000 1.363 100 I CB -0.399 37.601 38.000 -0.000 0.000 1.051 100 I HN 0.273 nan 8.210 nan 0.000 0.413 101 K N 1.018 121.417 120.400 -0.001 0.000 2.148 101 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 101 K C 2.233 178.833 176.600 -0.001 0.000 1.050 101 K CA 1.029 57.316 56.287 -0.001 0.000 0.942 101 K CB 0.029 32.528 32.500 -0.001 0.000 0.724 101 K HN 0.162 nan 8.250 nan 0.000 0.446 102 R N -0.095 120.404 120.500 -0.001 0.000 2.237 102 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 102 R C 1.179 177.479 176.300 -0.001 0.000 1.080 102 R CA 1.129 57.228 56.100 -0.001 0.000 0.995 102 R CB 0.113 30.413 30.300 -0.001 0.000 0.875 102 R HN 0.079 nan 8.270 nan 0.000 0.462 103 S N 0.176 115.875 115.700 -0.001 0.000 2.710 103 S HA 0.217 4.687 4.470 -0.000 0.000 0.224 103 S C 0.617 175.217 174.600 -0.001 0.000 0.948 103 S CA 0.245 58.444 58.200 -0.001 0.000 0.949 103 S CB 0.653 63.852 63.200 -0.001 0.000 0.778 103 S HN 0.637 nan 8.310 nan 0.000 0.498 104 G N 0.000 108.800 108.800 -0.000 0.000 5.446 104 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 104 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 104 G HN 0.000 nan 8.290 nan 0.000 0.925