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 3abk_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.294 56.287 0.011 0.000 0.838 7 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 I N 0.102 120.674 120.570 0.004 0.000 3.659 8 I HA -0.382 3.788 4.170 0.000 0.000 0.208 8 I C 0.176 176.306 176.117 0.022 0.000 0.806 8 I CA 1.653 62.948 61.300 -0.009 0.000 1.314 8 I CB -0.431 37.540 38.000 -0.047 0.000 1.343 8 I HN 0.659 nan 8.210 nan 0.000 0.303 9 K N 0.567 121.004 120.400 0.063 0.000 2.362 9 K HA 0.584 4.904 4.320 0.000 0.000 0.245 9 K C 0.899 177.573 176.600 0.123 0.000 1.040 9 K CA 0.340 56.706 56.287 0.132 0.000 0.961 9 K CB 0.576 33.151 32.500 0.125 0.000 1.252 9 K HN 0.190 nan 8.250 nan 0.000 0.503 10 N N -0.917 117.883 118.700 0.167 0.000 3.694 10 N HA -0.147 4.593 4.740 0.000 0.000 0.128 10 N C -1.858 173.753 175.510 0.168 0.000 0.907 10 N CA -0.104 53.026 53.050 0.133 0.000 3.017 10 N CB -1.387 37.154 38.487 0.090 0.000 1.162 10 N HN 0.517 nan 8.380 nan 0.000 0.793 11 Y N 2.438 122.788 120.300 0.084 0.000 2.717 11 Y HA 0.003 4.553 4.550 0.000 0.000 0.330 11 Y C 1.673 177.583 175.900 0.017 0.000 1.217 11 Y CA 1.409 59.550 58.100 0.068 0.000 1.506 11 Y CB 0.624 39.093 38.460 0.016 0.000 1.268 11 Y HN 0.185 nan 8.280 nan 0.000 0.561 12 Q N 2.390 122.009 119.800 -0.301 0.000 2.377 12 Q HA 0.136 4.476 4.340 0.000 0.000 0.193 12 Q C 0.160 175.930 176.000 -0.384 0.000 0.986 12 Q CA 0.682 56.358 55.803 -0.211 0.000 0.851 12 Q CB 0.493 29.141 28.738 -0.150 0.000 0.986 12 Q HN 0.651 nan 8.270 nan 0.000 0.559 13 T N -0.917 113.273 114.554 -0.606 0.000 2.804 13 T HA 0.610 4.960 4.350 0.000 0.000 0.290 13 T C -1.652 172.669 174.700 -0.631 0.000 1.099 13 T CA -0.442 61.360 62.100 -0.496 0.000 1.011 13 T CB 1.517 70.291 68.868 -0.157 0.000 1.291 13 T HN 0.274 nan 8.240 nan 0.000 0.523 14 A N 3.491 126.180 122.820 -0.219 0.000 2.522 14 A HA 0.517 4.837 4.320 0.000 0.000 0.256 14 A C -1.929 175.653 177.584 -0.004 0.000 1.086 14 A CA -0.695 51.291 52.037 -0.086 0.000 0.763 14 A CB -0.679 18.330 19.000 0.015 0.000 1.024 14 A HN 0.630 nan 8.150 nan 0.000 0.502 15 P HA 0.206 nan 4.420 nan 0.000 0.274 15 P C -0.042 177.390 177.300 0.220 0.000 1.256 15 P CA -0.523 62.682 63.100 0.175 0.000 0.795 15 P CB 0.335 32.190 31.700 0.258 0.000 1.038 16 F N 1.195 121.213 119.950 0.114 0.000 2.629 16 F HA -0.002 4.525 4.527 0.000 0.000 0.377 16 F C 0.410 176.310 175.800 0.166 0.000 1.101 16 F CA 0.618 58.693 58.000 0.125 0.000 1.301 16 F CB 0.172 39.226 39.000 0.091 0.000 1.062 16 F HN 0.147 nan 8.300 nan 0.000 0.583 17 D N 4.274 124.326 120.400 -0.579 0.000 2.471 17 D HA 0.096 4.736 4.640 0.000 0.000 0.245 17 D C 0.759 176.571 176.300 -0.813 0.000 1.116 17 D CA 0.065 53.838 54.000 -0.378 0.000 0.853 17 D CB 1.700 42.543 40.800 0.071 0.000 1.123 17 D HN 0.624 nan 8.370 nan 0.000 0.540 18 S N 3.839 119.165 115.700 -0.624 0.000 2.465 18 S HA -0.194 4.276 4.470 0.000 0.000 0.241 18 S C 1.516 175.939 174.600 -0.295 0.000 1.000 18 S CA 0.693 58.689 58.200 -0.341 0.000 0.964 18 S CB -0.125 63.113 63.200 0.063 0.000 0.763 18 S HN 0.521 nan 8.310 nan 0.000 0.512 19 R N -0.097 120.142 120.500 -0.434 0.000 2.237 19 R HA 0.114 4.454 4.340 0.000 0.000 0.219 19 R C -0.323 175.477 176.300 -0.834 0.000 1.080 19 R CA 0.896 56.568 56.100 -0.713 0.000 0.995 19 R CB -0.230 29.383 30.300 -1.145 0.000 0.875 19 R HN 0.559 nan 8.270 nan 0.000 0.462 20 F N 0.101 119.992 119.950 -0.099 0.000 2.872 20 F HA 0.286 4.813 4.527 0.000 0.000 0.365 20 F C -1.917 173.840 175.800 -0.071 0.000 1.296 20 F CA -1.841 56.137 58.000 -0.037 0.000 1.199 20 F CB 1.899 40.901 39.000 0.003 0.000 1.687 20 F HN -0.169 nan 8.300 nan 0.000 0.604 21 P HA 0.100 nan 4.420 nan 0.000 0.261 21 P C -0.268 177.185 177.300 0.255 0.000 1.268 21 P CA 0.468 63.710 63.100 0.236 0.000 0.833 21 P CB 0.544 32.417 31.700 0.288 0.000 1.231 22 N N -0.205 118.612 118.700 0.195 0.000 2.604 22 N HA 0.170 4.910 4.740 0.000 0.000 0.297 22 N C 1.297 176.892 175.510 0.142 0.000 1.266 22 N CA -0.563 52.580 53.050 0.156 0.000 0.961 22 N CB 0.533 39.099 38.487 0.132 0.000 1.166 22 N HN -0.089 nan 8.380 nan 0.000 0.601 23 Q N -0.135 119.731 119.800 0.110 0.000 2.167 23 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 23 Q C -0.061 175.993 176.000 0.090 0.000 0.970 23 Q CA 0.912 56.770 55.803 0.091 0.000 0.855 23 Q CB -0.064 28.717 28.738 0.071 0.000 0.911 23 Q HN 0.364 nan 8.270 nan 0.000 0.438 24 N N 1.140 119.899 118.700 0.099 0.000 2.401 24 N HA -0.035 4.705 4.740 0.000 0.000 0.255 24 N C -0.080 175.496 175.510 0.111 0.000 1.110 24 N CA 0.308 53.417 53.050 0.099 0.000 0.949 24 N CB 0.845 39.390 38.487 0.097 0.000 1.110 24 N HN 0.041 nan 8.380 nan 0.000 0.490 25 Q N 2.165 122.019 119.800 0.091 0.000 2.220 25 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 25 Q C 0.756 176.791 176.000 0.058 0.000 0.865 25 Q CA 0.113 55.950 55.803 0.058 0.000 0.960 25 Q CB 0.238 29.000 28.738 0.040 0.000 1.097 25 Q HN 0.621 nan 8.270 nan 0.000 0.493 26 T N 0.530 115.166 114.554 0.137 0.000 2.788 26 T HA -0.153 4.197 4.350 0.000 0.000 0.268 26 T C 1.857 176.682 174.700 0.209 0.000 1.044 26 T CA 1.342 63.605 62.100 0.272 0.000 1.139 26 T CB 0.074 69.087 68.868 0.241 0.000 0.867 26 T HN 0.159 nan 8.240 nan 0.000 0.454 27 R N 1.453 121.985 120.500 0.053 0.000 2.119 27 R HA 0.101 4.441 4.340 0.000 0.000 0.222 27 R C 2.311 178.364 176.300 -0.412 0.000 1.088 27 R CA 0.743 56.852 56.100 0.016 0.000 0.984 27 R CB -0.489 29.894 30.300 0.138 0.000 0.884 27 R HN 0.181 nan 8.270 nan 0.000 0.447 28 N N 0.294 118.425 118.700 -0.948 0.000 2.036 28 N HA -0.221 4.519 4.740 0.000 0.000 0.195 28 N C 1.778 177.148 175.510 -0.232 0.000 1.037 28 N CA 1.677 54.053 53.050 -1.122 0.000 0.855 28 N CB -0.769 37.354 38.487 -0.607 0.000 1.033 28 N HN 0.385 nan 8.380 nan 0.000 0.423 29 c N 0.781 119.400 118.600 0.031 0.000 2.413 29 c HA -0.113 4.457 4.570 0.000 0.000 0.277 29 c C 2.636 177.011 174.090 0.476 0.000 1.228 29 c CA 1.140 57.653 56.329 0.307 0.000 1.731 29 c CB -1.871 40.880 42.510 0.401 0.000 2.042 29 c HN 0.690 nan 8.230 nan 0.000 0.468 30 W N 0.801 122.243 121.300 0.236 0.000 2.355 30 W HA -0.153 4.507 4.660 0.000 0.000 0.309 30 W C 2.400 178.946 176.519 0.045 0.000 1.206 30 W CA 1.747 59.131 57.345 0.066 0.000 1.284 30 W CB -0.685 28.754 29.460 -0.035 0.000 1.145 30 W HN 0.446 nan 8.180 nan 0.000 0.502 31 Q N 1.165 121.015 119.800 0.084 0.000 2.020 31 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 31 Q C 1.942 177.934 176.000 -0.013 0.000 0.982 31 Q CA 2.224 58.020 55.803 -0.013 0.000 0.838 31 Q CB -1.019 27.838 28.738 0.200 0.000 0.899 31 Q HN 0.247 nan 8.270 nan 0.000 0.423 32 N N -0.897 117.874 118.700 0.118 0.000 2.166 32 N HA -0.191 4.549 4.740 0.000 0.000 0.186 32 N C 1.636 177.275 175.510 0.215 0.000 1.019 32 N CA 1.356 54.531 53.050 0.209 0.000 0.856 32 N CB -0.366 38.313 38.487 0.321 0.000 0.993 32 N HN 0.351 nan 8.380 nan 0.000 0.426 33 Y N 1.963 122.285 120.300 0.037 0.000 2.145 33 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 33 Y C 2.362 178.170 175.900 -0.155 0.000 1.145 33 Y CA 1.334 59.323 58.100 -0.186 0.000 1.148 33 Y CB -0.453 37.934 38.460 -0.121 0.000 0.981 33 Y HN -0.051 nan 8.280 nan 0.000 0.507 34 L N -0.242 120.838 121.223 -0.238 0.000 2.017 34 L HA -0.243 4.097 4.340 0.000 0.000 0.208 34 L C 2.166 178.845 176.870 -0.318 0.000 1.073 34 L CA 1.581 56.193 54.840 -0.381 0.000 0.745 34 L CB -0.669 41.057 42.059 -0.556 0.000 0.894 34 L HN 0.210 nan 8.230 nan 0.000 0.432 35 D N -0.208 119.987 120.400 -0.342 0.000 2.116 35 D HA -0.261 4.379 4.640 0.000 0.000 0.193 35 D C 1.840 177.877 176.300 -0.437 0.000 0.998 35 D CA 1.410 55.075 54.000 -0.557 0.000 0.836 35 D CB -0.366 39.772 40.800 -1.104 0.000 0.951 35 D HN 0.206 nan 8.370 nan 0.000 0.449 36 F N 1.094 120.871 119.950 -0.288 0.000 2.069 36 F HA -0.223 4.304 4.527 0.000 0.000 0.298 36 F C 2.353 177.974 175.800 -0.299 0.000 1.113 36 F CA 1.859 59.797 58.000 -0.104 0.000 1.214 36 F CB -0.631 38.346 39.000 -0.038 0.000 0.978 36 F HN 0.053 nan 8.300 nan 0.000 0.474 37 H N -0.639 118.172 119.070 -0.430 0.000 2.423 37 H HA 0.005 4.561 4.556 0.000 0.000 0.297 37 H C 2.354 177.416 175.328 -0.443 0.000 1.075 37 H CA 1.562 57.272 56.048 -0.564 0.000 1.342 37 H CB -0.147 29.273 29.762 -0.571 0.000 1.395 37 H HN 0.202 nan 8.280 nan 0.000 0.530 38 R N -0.350 119.993 120.500 -0.261 0.000 2.070 38 R HA -0.146 4.194 4.340 0.000 0.000 0.232 38 R C 2.603 178.776 176.300 -0.211 0.000 1.138 38 R CA 1.451 57.427 56.100 -0.207 0.000 0.936 38 R CB -0.876 29.311 30.300 -0.188 0.000 0.839 38 R HN 0.387 nan 8.270 nan 0.000 0.429 39 c N 1.203 119.672 118.600 -0.218 0.000 2.403 39 c HA -0.166 4.404 4.570 0.000 0.000 0.277 39 c C 2.485 176.440 174.090 -0.224 0.000 1.248 39 c CA 1.375 57.620 56.329 -0.139 0.000 1.762 39 c CB -0.838 41.688 42.510 0.027 0.000 2.014 39 c HN 0.546 nan 8.230 nan 0.000 0.486 40 E N -0.050 119.885 120.200 -0.441 0.000 2.150 40 E HA -0.221 4.129 4.350 0.000 0.000 0.193 40 E C 2.293 178.749 176.600 -0.240 0.000 0.985 40 E CA 1.085 57.217 56.400 -0.446 0.000 0.814 40 E CB -0.171 29.046 29.700 -0.806 0.000 0.752 40 E HN 0.683 nan 8.360 nan 0.000 0.466 41 K N -0.115 120.164 120.400 -0.201 0.000 2.062 41 K HA -0.079 4.241 4.320 0.000 0.000 0.205 41 K C 2.031 178.575 176.600 -0.094 0.000 1.051 41 K CA 0.832 57.045 56.287 -0.123 0.000 0.941 41 K CB -0.093 32.341 32.500 -0.110 0.000 0.719 41 K HN 0.122 nan 8.250 nan 0.000 0.440 42 A N 1.599 124.363 122.820 -0.095 0.000 1.842 42 A HA -0.241 4.079 4.320 0.000 0.000 0.217 42 A C 2.020 179.570 177.584 -0.057 0.000 1.206 42 A CA 2.063 54.061 52.037 -0.065 0.000 0.630 42 A CB -0.645 18.322 19.000 -0.055 0.000 0.839 42 A HN 0.244 nan 8.150 nan 0.000 0.447 43 M N 0.108 119.670 119.600 -0.063 0.000 2.192 43 M HA -0.162 4.318 4.480 0.000 0.000 0.256 43 M C 1.959 178.231 176.300 -0.047 0.000 1.076 43 M CA 2.309 57.579 55.300 -0.051 0.000 1.075 43 M CB -2.246 30.320 32.600 -0.056 0.000 1.368 43 M HN 0.529 nan 8.290 nan 0.000 0.406 44 T N -0.319 114.199 114.554 -0.059 0.000 3.009 44 T HA 0.252 4.602 4.350 0.000 0.000 0.258 44 T C 1.791 176.470 174.700 -0.035 0.000 1.063 44 T CA 0.799 62.872 62.100 -0.045 0.000 1.139 44 T CB -0.162 68.675 68.868 -0.051 0.000 0.890 44 T HN 0.425 nan 8.240 nan 0.000 0.471 45 A N 2.934 125.732 122.820 -0.038 0.000 1.994 45 A HA -0.060 4.260 4.320 0.000 0.000 0.202 45 A C 1.773 179.343 177.584 -0.023 0.000 1.286 45 A CA 0.818 52.838 52.037 -0.028 0.000 0.653 45 A CB -0.523 18.459 19.000 -0.030 0.000 0.926 45 A HN 0.216 nan 8.150 nan 0.000 0.494 46 K N 0.289 120.676 120.400 -0.022 0.000 2.699 46 K HA -0.147 4.173 4.320 0.000 0.000 0.197 46 K C 1.219 177.811 176.600 -0.014 0.000 1.020 46 K CA 1.039 57.315 56.287 -0.017 0.000 0.932 46 K CB -1.561 30.929 32.500 -0.016 0.000 0.775 46 K HN 1.286 nan 8.250 nan 0.000 0.493 47 G N -0.040 108.751 108.800 -0.015 0.000 2.245 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 47 G C 0.697 175.590 174.900 -0.012 0.000 0.985 47 G CA 0.513 45.606 45.100 -0.012 0.000 0.625 47 G HN 0.682 nan 8.290 nan 0.000 0.536 48 G N -0.355 108.436 108.800 -0.014 0.000 2.661 48 G HA2 0.363 4.323 3.960 0.000 0.000 0.272 48 G HA3 0.363 4.323 3.960 0.000 0.000 0.272 48 G C -0.298 174.595 174.900 -0.012 0.000 1.296 48 G CA 0.614 45.707 45.100 -0.012 0.000 0.998 48 G HN 0.391 nan 8.290 nan 0.000 0.553 49 D N -1.500 118.896 120.400 -0.008 0.000 2.233 49 D HA 0.306 4.946 4.640 0.000 0.000 0.240 49 D C 1.346 177.645 176.300 -0.002 0.000 1.074 49 D CA -0.621 53.378 54.000 -0.003 0.000 0.838 49 D CB 1.798 42.599 40.800 0.003 0.000 1.124 49 D HN -0.050 nan 8.370 nan 0.000 0.475 50 V N 3.043 122.957 119.914 -0.000 0.000 2.759 50 V HA -0.198 3.922 4.120 0.000 0.000 0.256 50 V C 2.400 178.524 176.094 0.049 0.000 1.080 50 V CA 1.770 64.074 62.300 0.006 0.000 1.101 50 V CB -0.799 31.029 31.823 0.009 0.000 0.698 50 V HN 0.745 nan 8.190 nan 0.000 0.477 51 S N 1.381 117.104 115.700 0.039 0.000 2.423 51 S HA -0.231 4.239 4.470 0.000 0.000 0.238 51 S C 2.028 176.655 174.600 0.046 0.000 1.028 51 S CA 1.891 60.116 58.200 0.042 0.000 1.000 51 S CB -0.993 62.221 63.200 0.024 0.000 0.797 51 S HN 0.746 nan 8.310 nan 0.000 0.487 52 V N -0.257 119.679 119.914 0.037 0.000 2.809 52 V HA 0.020 4.140 4.120 0.000 0.000 0.256 52 V C 2.004 178.130 176.094 0.055 0.000 1.080 52 V CA 1.263 63.582 62.300 0.031 0.000 1.102 52 V CB -1.424 30.409 31.823 0.018 0.000 0.705 52 V HN 0.709 nan 8.190 nan 0.000 0.475 53 c N 0.448 119.112 118.600 0.107 0.000 2.626 53 c HA 0.252 4.822 4.570 0.000 0.000 0.266 53 c C 2.257 176.535 174.090 0.314 0.000 1.317 53 c CA 0.442 56.908 56.329 0.228 0.000 1.716 53 c CB -1.012 41.572 42.510 0.124 0.000 1.819 53 c HN 0.711 nan 8.230 nan 0.000 0.578 54 E N 1.174 121.469 120.200 0.158 0.000 2.085 54 E HA -0.197 4.153 4.350 0.000 0.000 0.194 54 E C 1.934 178.535 176.600 0.002 0.000 0.994 54 E CA 1.398 57.839 56.400 0.068 0.000 0.801 54 E CB -0.335 29.385 29.700 0.034 0.000 0.743 54 E HN 0.763 nan 8.360 nan 0.000 0.453 55 W N 0.323 121.500 121.300 -0.205 0.000 2.315 55 W HA -0.309 4.351 4.660 0.000 0.000 0.323 55 W C 1.707 178.136 176.519 -0.150 0.000 1.233 55 W CA 1.999 59.205 57.345 -0.233 0.000 1.267 55 W CB -0.816 28.456 29.460 -0.313 0.000 1.160 55 W HN 0.217 nan 8.180 nan 0.000 0.474 56 Y N 0.123 120.554 120.300 0.219 0.000 2.241 56 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 56 Y C 2.809 178.727 175.900 0.030 0.000 1.166 56 Y CA 1.785 59.983 58.100 0.164 0.000 1.203 56 Y CB -0.995 37.659 38.460 0.324 0.000 0.977 56 Y HN -0.028 nan 8.280 nan 0.000 0.529 57 R N 0.390 120.873 120.500 -0.028 0.000 2.075 57 R HA -0.130 4.210 4.340 0.000 0.000 0.232 57 R C 2.287 178.131 176.300 -0.759 0.000 1.126 57 R CA 1.040 56.753 56.100 -0.646 0.000 0.963 57 R CB 0.047 29.871 30.300 -0.794 0.000 0.858 57 R HN 0.142 nan 8.270 nan 0.000 0.435 58 R N -0.046 120.086 120.500 -0.614 0.000 2.073 58 R HA -0.028 4.312 4.340 0.000 0.000 0.229 58 R C 2.271 178.190 176.300 -0.635 0.000 1.120 58 R CA 0.885 56.510 56.100 -0.791 0.000 0.967 58 R CB -0.837 28.742 30.300 -1.201 0.000 0.862 58 R HN 0.145 nan 8.270 nan 0.000 0.436 59 V N 1.395 120.994 119.914 -0.525 0.000 2.261 59 V HA -0.277 3.843 4.120 0.000 0.000 0.246 59 V C 2.318 178.380 176.094 -0.053 0.000 1.047 59 V CA 2.092 64.246 62.300 -0.243 0.000 1.015 59 V CB -0.777 30.894 31.823 -0.254 0.000 0.642 59 V HN 0.344 nan 8.190 nan 0.000 0.446 60 Y N 0.970 121.257 120.300 -0.021 0.000 2.293 60 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 60 Y C 2.225 178.150 175.900 0.042 0.000 1.137 60 Y CA 1.249 59.404 58.100 0.092 0.000 1.202 60 Y CB -0.651 37.947 38.460 0.230 0.000 0.990 60 Y HN 0.072 nan 8.280 nan 0.000 0.537 61 K N 0.384 120.415 120.400 -0.616 0.000 2.097 61 K HA -0.079 4.241 4.320 0.000 0.000 0.205 61 K C 2.258 178.752 176.600 -0.177 0.000 1.050 61 K CA 1.237 57.260 56.287 -0.439 0.000 0.938 61 K CB -0.227 31.931 32.500 -0.570 0.000 0.718 61 K HN 0.363 nan 8.250 nan 0.000 0.442 62 S N 1.505 117.121 115.700 -0.139 0.000 2.368 62 S HA -0.071 4.399 4.470 0.000 0.000 0.225 62 S C 1.978 176.560 174.600 -0.030 0.000 1.030 62 S CA 1.098 59.273 58.200 -0.042 0.000 0.999 62 S CB -0.078 63.148 63.200 0.043 0.000 0.844 62 S HN 0.206 nan 8.310 nan 0.000 0.459 63 L N 0.033 121.257 121.223 0.002 0.000 2.298 63 L HA 0.151 4.491 4.340 0.000 0.000 0.209 63 L C 0.508 177.352 176.870 -0.043 0.000 1.084 63 L CA -0.017 54.823 54.840 -0.000 0.000 0.816 63 L CB -0.162 41.925 42.059 0.047 0.000 0.967 63 L HN 0.248 nan 8.230 nan 0.000 0.460 64 c N 1.282 119.898 118.600 0.025 0.000 2.514 64 c HA 0.316 4.886 4.570 0.000 0.000 0.392 64 c C -1.751 172.200 174.090 -0.230 0.000 1.294 64 c CA -1.387 54.916 56.329 -0.044 0.000 1.957 64 c CB 0.164 42.821 42.510 0.246 0.000 2.541 64 c HN 0.085 nan 8.230 nan 0.000 0.569 65 P HA 0.082 nan 4.420 nan 0.000 0.265 65 P C 0.852 177.978 177.300 -0.289 0.000 1.187 65 P CA 0.321 63.093 63.100 -0.548 0.000 0.766 65 P CB 0.379 31.433 31.700 -1.076 0.000 0.820 66 I N 1.379 121.847 120.570 -0.169 0.000 2.208 66 I HA -0.305 3.865 4.170 0.000 0.000 0.245 66 I C 2.127 178.213 176.117 -0.052 0.000 1.097 66 I CA 2.189 63.448 61.300 -0.069 0.000 1.363 66 I CB -0.538 37.431 38.000 -0.052 0.000 1.051 66 I HN 0.421 nan 8.210 nan 0.000 0.413 67 S N -0.361 115.300 115.700 -0.065 0.000 2.428 67 S HA -0.147 4.323 4.470 0.000 0.000 0.230 67 S C 1.634 176.237 174.600 0.006 0.000 1.014 67 S CA 0.339 58.536 58.200 -0.003 0.000 0.957 67 S CB -0.561 62.660 63.200 0.035 0.000 0.784 67 S HN 0.439 nan 8.310 nan 0.000 0.499 68 W N 1.838 122.892 121.300 -0.410 0.000 2.407 68 W HA 0.179 4.839 4.660 0.000 0.000 0.305 68 W C 2.546 178.484 176.519 -0.968 0.000 1.196 68 W CA -0.410 56.418 57.345 -0.862 0.000 1.311 68 W CB -1.323 27.491 29.460 -1.077 0.000 1.135 68 W HN 0.145 nan 8.180 nan 0.000 0.514 69 V N 0.164 119.921 119.914 -0.262 0.000 2.343 69 V HA -0.306 3.814 4.120 0.000 0.000 0.247 69 V C 2.503 178.639 176.094 0.071 0.000 1.051 69 V CA 2.266 64.556 62.300 -0.016 0.000 1.036 69 V CB -1.338 30.639 31.823 0.256 0.000 0.654 69 V HN 0.268 nan 8.190 nan 0.000 0.451 70 S N -0.380 115.338 115.700 0.029 0.000 2.345 70 S HA -0.225 4.245 4.470 0.000 0.000 0.220 70 S C 2.107 176.742 174.600 0.059 0.000 1.031 70 S CA 2.353 60.590 58.200 0.062 0.000 0.996 70 S CB -0.485 62.736 63.200 0.036 0.000 0.882 70 S HN 0.649 nan 8.310 nan 0.000 0.445 71 T N 1.274 115.821 114.554 -0.011 0.000 2.635 71 T HA -0.129 4.221 4.350 0.000 0.000 0.267 71 T C 1.401 176.209 174.700 0.180 0.000 1.040 71 T CA 1.592 63.703 62.100 0.020 0.000 1.156 71 T CB -0.582 68.236 68.868 -0.083 0.000 0.863 71 T HN 0.552 nan 8.240 nan 0.000 0.430 72 W N 1.926 123.264 121.300 0.063 0.000 2.342 72 W HA -0.051 4.609 4.660 0.000 0.000 0.297 72 W C 2.080 178.647 176.519 0.080 0.000 1.213 72 W CA 0.341 57.763 57.345 0.129 0.000 1.251 72 W CB -1.254 28.110 29.460 -0.159 0.000 1.136 72 W HN 0.330 nan 8.180 nan 0.000 0.526 73 D N 0.025 120.601 120.400 0.294 0.000 2.097 73 D HA -0.156 4.484 4.640 0.000 0.000 0.195 73 D C 1.582 177.959 176.300 0.128 0.000 0.989 73 D CA 1.660 55.770 54.000 0.182 0.000 0.827 73 D CB -0.566 40.354 40.800 0.201 0.000 0.966 73 D HN 0.052 nan 8.370 nan 0.000 0.456 74 D N 0.130 120.612 120.400 0.137 0.000 2.144 74 D HA -0.087 4.553 4.640 0.000 0.000 0.199 74 D C 2.174 178.545 176.300 0.118 0.000 0.984 74 D CA 0.720 54.783 54.000 0.106 0.000 0.834 74 D CB -0.080 40.774 40.800 0.090 0.000 0.955 74 D HN 0.169 nan 8.370 nan 0.000 0.465 75 R N 0.082 120.690 120.500 0.181 0.000 2.093 75 R HA 0.132 4.472 4.340 0.000 0.000 0.224 75 R C 2.401 178.816 176.300 0.192 0.000 1.101 75 R CA 0.448 56.672 56.100 0.207 0.000 0.979 75 R CB 0.101 30.584 30.300 0.304 0.000 0.877 75 R HN 0.094 nan 8.270 nan 0.000 0.441 76 R N 0.386 120.962 120.500 0.128 0.000 2.083 76 R HA -0.129 4.211 4.340 0.000 0.000 0.237 76 R C 2.316 178.626 176.300 0.016 0.000 1.137 76 R CA 1.641 57.733 56.100 -0.014 0.000 0.951 76 R CB -0.461 29.681 30.300 -0.263 0.000 0.851 76 R HN 0.202 nan 8.270 nan 0.000 0.434 77 A N 0.986 123.823 122.820 0.028 0.000 1.940 77 A HA -0.221 4.099 4.320 0.000 0.000 0.219 77 A C 1.967 179.577 177.584 0.043 0.000 1.176 77 A CA 1.572 53.630 52.037 0.034 0.000 0.631 77 A CB -0.383 18.642 19.000 0.043 0.000 0.814 77 A HN 0.441 nan 8.150 nan 0.000 0.446 78 E N -1.291 118.945 120.200 0.060 0.000 2.435 78 E HA 0.195 4.545 4.350 0.000 0.000 0.195 78 E C 1.050 177.683 176.600 0.054 0.000 1.029 78 E CA 0.583 57.016 56.400 0.055 0.000 0.865 78 E CB -0.182 29.556 29.700 0.063 0.000 0.833 78 E HN 0.735 nan 8.360 nan 0.000 0.510 79 G N 0.823 109.662 108.800 0.065 0.000 2.132 79 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 79 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 79 G C 0.693 175.641 174.900 0.080 0.000 0.989 79 G CA 0.713 45.852 45.100 0.064 0.000 0.676 79 G HN 0.420 nan 8.290 nan 0.000 0.522 80 T N -2.791 111.830 114.554 0.112 0.000 3.170 80 T HA 0.511 4.861 4.350 0.000 0.000 0.288 80 T C 0.466 175.248 174.700 0.138 0.000 0.992 80 T CA -0.112 62.046 62.100 0.098 0.000 0.909 80 T CB 0.173 69.085 68.868 0.073 0.000 1.133 80 T HN 0.817 nan 8.240 nan 0.000 0.530 81 F N 5.022 124.993 119.950 0.035 0.000 2.504 81 F HA 0.404 4.931 4.527 0.000 0.000 0.369 81 F C -1.120 174.702 175.800 0.037 0.000 1.082 81 F CA -2.155 55.873 58.000 0.046 0.000 1.216 81 F CB 1.357 40.374 39.000 0.029 0.000 1.108 81 F HN -0.073 nan 8.300 nan 0.000 0.554 82 P HA 0.133 nan 4.420 nan 0.000 0.235 82 P C 0.423 177.576 177.300 -0.246 0.000 1.177 82 P CA 0.318 63.241 63.100 -0.294 0.000 0.785 82 P CB 0.098 31.630 31.700 -0.282 0.000 0.885 83 G N 0.887 109.414 108.800 -0.455 0.000 2.507 83 G HA2 0.316 4.276 3.960 0.000 0.000 0.271 83 G HA3 0.316 4.276 3.960 0.000 0.000 0.271 83 G C -0.681 174.277 174.900 0.096 0.000 1.189 83 G CA -0.490 44.573 45.100 -0.062 0.000 0.859 83 G HN 0.040 nan 8.290 nan 0.000 0.542 84 K N 0.390 120.818 120.400 0.047 0.000 2.258 84 K HA 0.495 4.815 4.320 0.000 0.000 0.284 84 K C -0.259 176.345 176.600 0.007 0.000 1.051 84 K CA 0.012 56.320 56.287 0.036 0.000 0.923 84 K CB 1.569 34.072 32.500 0.004 0.000 1.046 84 K HN 0.326 nan 8.250 nan 0.000 0.474 85 I N 0.000 120.574 120.570 0.007 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 85 I CB 0.000 37.932 38.000 -0.114 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494