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 1vor_1_X DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.355 177.584 -0.382 0.000 1.274 2 A CA 0.000 51.779 52.037 -0.429 0.000 0.836 2 A CB 0.000 18.851 19.000 -0.249 0.000 0.831 3 H N -1.239 117.831 119.070 -0.001 0.000 3.086 3 H HA 0.812 5.368 4.556 0.000 0.000 0.353 3 H C -0.996 174.331 175.328 -0.001 0.000 1.134 3 H CA -0.790 55.258 56.048 -0.001 0.000 1.248 3 H CB 0.816 30.578 29.762 -0.001 0.000 1.878 3 H HN 0.700 nan 8.280 nan 0.000 0.527 4 K N 1.264 121.750 120.400 0.144 0.000 2.399 4 K HA 0.656 4.976 4.320 0.000 0.000 0.260 4 K C -0.570 176.063 176.600 0.056 0.000 1.049 4 K CA -1.232 55.108 56.287 0.088 0.000 0.890 4 K CB 2.322 34.852 32.500 0.050 0.000 1.430 4 K HN 0.380 nan 8.250 nan 0.000 0.459 5 K N -0.439 119.983 120.400 0.036 0.000 1.874 5 K HA 0.447 4.767 4.320 0.000 0.000 0.255 5 K C -0.264 176.346 176.600 0.016 0.000 0.748 5 K CA -0.617 55.683 56.287 0.021 0.000 0.571 5 K CB 0.845 33.353 32.500 0.014 0.000 1.921 5 K HN 0.774 nan 8.250 nan 0.000 0.615 6 G N -0.231 108.575 108.800 0.011 0.000 2.642 6 G HA2 0.408 4.368 3.960 0.000 0.000 0.291 6 G HA3 0.408 4.368 3.960 0.000 0.000 0.291 6 G C 0.310 175.215 174.900 0.007 0.000 1.345 6 G CA 0.229 45.334 45.100 0.008 0.000 1.043 6 G HN 0.377 nan 8.290 nan 0.000 0.528 7 V N -1.159 118.759 119.914 0.006 0.000 1.999 7 V HA -0.261 3.859 4.120 0.000 0.000 0.091 7 V C 1.393 177.491 176.094 0.006 0.000 0.455 7 V CA 2.927 65.230 62.300 0.005 0.000 1.384 7 V CB -1.154 30.671 31.823 0.004 0.000 1.636 7 V HN 1.684 nan 8.190 nan 0.000 0.895 8 G N -2.645 106.160 108.800 0.008 0.000 2.522 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.177 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.177 8 G C 0.205 175.111 174.900 0.010 0.000 1.298 8 G CA 1.032 46.138 45.100 0.009 0.000 0.670 8 G HN 1.958 nan 8.290 nan 0.000 0.664 9 S N -1.763 113.945 115.700 0.013 0.000 3.522 9 S HA 0.089 4.559 4.470 0.000 0.000 0.829 9 S C -0.220 174.387 174.600 0.012 0.000 1.219 9 S CA 1.293 59.500 58.200 0.012 0.000 1.016 9 S CB -1.125 62.079 63.200 0.008 0.000 0.587 9 S HN 1.986 nan 8.310 nan 0.000 0.357 10 S N 2.627 118.332 115.700 0.010 0.000 2.856 10 S HA 0.355 4.825 4.470 0.000 0.000 0.140 10 S C -1.166 173.435 174.600 0.001 0.000 0.931 10 S CA -0.335 57.869 58.200 0.007 0.000 0.993 10 S CB -0.327 62.880 63.200 0.011 0.000 1.688 10 S HN 0.764 nan 8.310 nan 0.000 0.529 11 K N 1.577 121.977 120.400 -0.000 0.000 2.203 11 K HA 0.509 4.829 4.320 0.000 0.000 0.251 11 K C 0.396 176.994 176.600 -0.004 0.000 0.944 11 K CA -0.965 55.320 56.287 -0.003 0.000 0.829 11 K CB 1.397 33.896 32.500 -0.002 0.000 1.125 11 K HN 0.453 nan 8.250 nan 0.000 0.430 12 N N -0.395 118.301 118.700 -0.007 0.000 2.318 12 N HA 0.344 5.084 4.740 0.000 0.000 0.283 12 N C 0.036 175.542 175.510 -0.006 0.000 1.306 12 N CA -0.570 52.476 53.050 -0.007 0.000 0.941 12 N CB 0.339 38.820 38.487 -0.009 0.000 1.059 12 N HN 0.597 nan 8.380 nan 0.000 0.496 13 G N -1.052 107.744 108.800 -0.006 0.000 2.649 13 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 13 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 13 G C -1.741 173.155 174.900 -0.007 0.000 1.426 13 G CA -0.344 44.753 45.100 -0.005 0.000 0.794 13 G HN 0.470 nan 8.290 nan 0.000 0.483 14 R N -0.419 120.077 120.500 -0.006 0.000 2.644 14 R HA 0.592 4.932 4.340 0.000 0.000 0.257 14 R C -1.813 174.482 176.300 -0.008 0.000 1.082 14 R CA -0.362 55.733 56.100 -0.008 0.000 0.927 14 R CB 1.761 32.055 30.300 -0.010 0.000 1.258 14 R HN 0.651 nan 8.270 nan 0.000 0.459 15 D N -0.295 120.100 120.400 -0.009 0.000 3.009 15 D HA 0.678 5.318 4.640 0.000 0.000 0.318 15 D C -1.054 175.238 176.300 -0.013 0.000 1.273 15 D CA -0.112 53.882 54.000 -0.009 0.000 1.001 15 D CB 1.696 42.493 40.800 -0.005 0.000 1.411 15 D HN 0.569 nan 8.370 nan 0.000 0.577 16 S N -1.337 114.355 115.700 -0.013 0.000 2.727 16 S HA 0.491 4.961 4.470 0.000 0.000 0.278 16 S C -1.572 173.020 174.600 -0.014 0.000 1.186 16 S CA -1.034 57.155 58.200 -0.018 0.000 0.836 16 S CB 0.794 63.977 63.200 -0.029 0.000 1.186 16 S HN 0.357 nan 8.310 nan 0.000 0.499 17 N N 1.529 120.219 118.700 -0.018 0.000 2.419 17 N HA 0.354 5.094 4.740 0.000 0.000 0.264 17 N C -1.885 173.615 175.510 -0.017 0.000 1.031 17 N CA -1.544 51.500 53.050 -0.010 0.000 0.951 17 N CB 1.242 39.722 38.487 -0.011 0.000 1.101 17 N HN 0.433 nan 8.380 nan 0.000 0.488 18 P HA -0.077 nan 4.420 nan 0.000 0.208 18 P C -0.755 176.524 177.300 -0.035 0.000 1.203 18 P CA 0.726 63.818 63.100 -0.013 0.000 0.920 18 P CB 0.315 32.079 31.700 0.108 0.000 0.769 19 K N -1.390 119.053 120.400 0.072 0.000 4.361 19 K HA -0.170 4.150 4.320 0.000 0.000 0.294 19 K C -0.933 175.702 176.600 0.058 0.000 0.970 19 K CA 0.584 56.913 56.287 0.070 0.000 0.913 19 K CB -2.670 29.836 32.500 0.009 0.000 1.583 19 K HN 0.277 nan 8.250 nan 0.000 0.438 20 Y N 0.776 121.057 120.300 -0.031 0.000 2.379 20 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 20 Y C 1.203 177.078 175.900 -0.042 0.000 1.238 20 Y CA -0.530 57.551 58.100 -0.031 0.000 1.405 20 Y CB 0.611 39.052 38.460 -0.031 0.000 1.310 20 Y HN 0.341 nan 8.280 nan 0.000 0.569 21 L N 1.778 123.064 121.223 0.105 0.000 2.845 21 L HA 0.373 4.713 4.340 0.000 0.000 0.253 21 L C 0.003 176.884 176.870 0.018 0.000 0.959 21 L CA 0.471 55.331 54.840 0.032 0.000 1.001 21 L CB 1.159 43.227 42.059 0.014 0.000 1.374 21 L HN 0.840 nan 8.230 nan 0.000 0.469 22 G N 2.715 111.507 108.800 -0.013 0.000 3.942 22 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 22 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 22 G C 0.321 175.210 174.900 -0.018 0.000 0.869 22 G CA 0.596 45.714 45.100 0.029 0.000 0.851 22 G HN 1.277 nan 8.290 nan 0.000 0.560 23 V N -0.361 119.514 119.914 -0.065 0.000 5.898 23 V HA -0.194 3.926 4.120 0.000 0.000 0.185 23 V C 1.153 177.236 176.094 -0.019 0.000 0.709 23 V CA 1.653 63.900 62.300 -0.088 0.000 0.601 23 V CB -2.431 29.266 31.823 -0.210 0.000 0.554 23 V HN 1.229 nan 8.190 nan 0.000 0.405 24 K N 2.346 122.756 120.400 0.017 0.000 1.830 24 K HA -0.304 4.016 4.320 0.000 0.000 0.112 24 K C 0.923 177.568 176.600 0.075 0.000 1.153 24 K CA 2.603 58.915 56.287 0.041 0.000 0.408 24 K CB -0.635 31.880 32.500 0.024 0.000 0.588 24 K HN 1.149 nan 8.250 nan 0.000 0.935 25 K N 1.702 122.138 120.400 0.060 0.000 2.034 25 K HA 0.165 4.485 4.320 0.000 0.000 0.225 25 K C -0.576 176.015 176.600 -0.015 0.000 1.190 25 K CA 0.534 56.840 56.287 0.032 0.000 1.152 25 K CB -0.723 31.793 32.500 0.026 0.000 1.300 25 K HN 0.363 nan 8.250 nan 0.000 0.268 26 F N 1.577 121.390 119.950 -0.229 0.000 3.034 26 F HA 0.303 4.830 4.527 0.000 0.000 0.371 26 F C 0.981 176.611 175.800 -0.283 0.000 1.233 26 F CA 0.105 57.942 58.000 -0.271 0.000 1.134 26 F CB 1.069 39.986 39.000 -0.138 0.000 1.495 26 F HN 0.638 nan 8.300 nan 0.000 0.563 27 G N 3.468 111.696 108.800 -0.954 0.000 4.116 27 G HA2 -0.130 3.830 3.960 0.000 0.000 0.257 27 G HA3 -0.130 3.830 3.960 0.000 0.000 0.257 27 G C 1.315 176.154 174.900 -0.101 0.000 1.857 27 G CA 1.308 46.022 45.100 -0.645 0.000 1.973 27 G HN 2.150 nan 8.290 nan 0.000 0.865 28 G N -1.544 107.247 108.800 -0.016 0.000 2.145 28 G HA2 0.348 4.308 3.960 0.000 0.000 0.203 28 G HA3 0.348 4.308 3.960 0.000 0.000 0.203 28 G C 0.217 175.198 174.900 0.135 0.000 1.096 28 G CA 1.034 46.244 45.100 0.183 0.000 1.282 28 G HN 1.881 nan 8.290 nan 0.000 0.474 29 E N -1.699 118.578 120.200 0.130 0.000 4.788 29 E HA -0.193 4.157 4.350 0.000 0.000 0.194 29 E C 0.296 176.956 176.600 0.100 0.000 1.477 29 E CA 1.394 57.849 56.400 0.093 0.000 2.443 29 E CB -1.347 28.390 29.700 0.063 0.000 2.075 29 E HN 1.394 nan 8.360 nan 0.000 0.466 30 V N 2.125 122.083 119.914 0.072 0.000 2.294 30 V HA 0.138 4.258 4.120 0.000 0.000 0.258 30 V C 1.445 177.569 176.094 0.049 0.000 1.080 30 V CA 0.047 62.383 62.300 0.060 0.000 1.128 30 V CB 0.548 32.400 31.823 0.049 0.000 1.323 30 V HN 0.465 nan 8.190 nan 0.000 0.498 31 V N 2.734 122.683 119.914 0.058 0.000 2.270 31 V HA -0.067 4.053 4.120 0.000 0.000 0.218 31 V C 1.386 177.498 176.094 0.031 0.000 0.997 31 V CA 2.420 64.752 62.300 0.054 0.000 1.019 31 V CB -0.506 31.362 31.823 0.076 0.000 0.657 31 V HN 0.938 nan 8.190 nan 0.000 0.470 32 K N -1.434 118.979 120.400 0.022 0.000 2.828 32 K HA 0.572 4.892 4.320 0.000 0.000 0.299 32 K C 0.008 176.606 176.600 -0.005 0.000 2.714 32 K CA -0.058 56.231 56.287 0.004 0.000 1.435 32 K CB 0.101 32.600 32.500 -0.002 0.000 3.131 32 K HN 1.515 nan 8.250 nan 0.000 0.496 33 A N 0.705 123.521 122.820 -0.008 0.000 2.435 33 A HA 0.351 4.671 4.320 0.000 0.000 0.686 33 A C 0.728 178.277 177.584 -0.057 0.000 0.138 33 A CA 1.122 53.154 52.037 -0.009 0.000 0.025 33 A CB -2.013 16.999 19.000 0.020 0.000 3.974 33 A HN 2.233 nan 8.150 nan 0.000 0.548 34 G N 1.859 110.574 108.800 -0.142 0.000 2.531 34 G HA2 -0.104 3.856 3.960 0.000 0.000 0.283 34 G HA3 -0.104 3.856 3.960 0.000 0.000 0.283 34 G C -0.035 174.736 174.900 -0.215 0.000 1.068 34 G CA 0.368 45.314 45.100 -0.257 0.000 1.273 34 G HN 1.594 nan 8.290 nan 0.000 0.532 35 N N 0.180 118.726 118.700 -0.255 0.000 2.509 35 N HA 0.053 4.793 4.740 0.000 0.000 0.239 35 N C 1.927 177.321 175.510 -0.194 0.000 1.215 35 N CA 0.087 53.026 53.050 -0.184 0.000 0.882 35 N CB 0.255 38.651 38.487 -0.151 0.000 1.189 35 N HN 0.645 nan 8.380 nan 0.000 0.490 36 I N -0.140 120.316 120.570 -0.190 0.000 2.567 36 I HA -0.077 4.093 4.170 0.000 0.000 0.257 36 I C 0.109 176.108 176.117 -0.197 0.000 1.184 36 I CA 1.226 62.440 61.300 -0.144 0.000 1.451 36 I CB 0.269 38.237 38.000 -0.053 0.000 1.089 36 I HN 0.058 nan 8.210 nan 0.000 0.441 37 L N 0.607 121.674 121.223 -0.260 0.000 2.529 37 L HA 0.208 4.548 4.340 0.000 0.000 0.260 37 L C 0.931 177.623 176.870 -0.296 0.000 0.997 37 L CA -0.223 54.348 54.840 -0.449 0.000 0.885 37 L CB 1.506 42.929 42.059 -1.060 0.000 1.185 37 L HN -0.152 nan 8.230 nan 0.000 0.442 38 V N 3.418 123.195 119.914 -0.228 0.000 2.495 38 V HA -0.332 3.788 4.120 0.000 0.000 0.260 38 V C 2.376 178.394 176.094 -0.127 0.000 1.097 38 V CA 2.147 64.357 62.300 -0.151 0.000 1.105 38 V CB -0.716 31.032 31.823 -0.125 0.000 0.678 38 V HN 0.702 nan 8.190 nan 0.000 0.469 39 R N -0.993 119.412 120.500 -0.159 0.000 2.073 39 R HA -0.012 4.328 4.340 0.000 0.000 0.229 39 R C 1.065 177.328 176.300 -0.061 0.000 1.120 39 R CA 0.573 56.614 56.100 -0.097 0.000 0.967 39 R CB -0.009 30.236 30.300 -0.093 0.000 0.862 39 R HN 0.612 nan 8.270 nan 0.000 0.436 40 Q N -1.054 118.701 119.800 -0.074 0.000 0.510 40 Q HA -0.228 4.112 4.340 0.000 0.000 0.336 40 Q C -0.814 175.207 176.000 0.035 0.000 1.081 40 Q CA 1.886 57.681 55.803 -0.014 0.000 0.304 40 Q CB -0.829 27.895 28.738 -0.025 0.000 5.529 40 Q HN 0.515 nan 8.270 nan 0.000 0.334 41 R N -1.315 119.209 120.500 0.040 0.000 2.780 41 R HA 0.633 4.973 4.340 0.000 0.000 0.280 41 R C -0.202 176.118 176.300 0.034 0.000 1.016 41 R CA 0.044 56.171 56.100 0.045 0.000 0.854 41 R CB 0.025 30.367 30.300 0.070 0.000 1.293 41 R HN 0.871 nan 8.270 nan 0.000 0.483 42 G N -0.571 108.249 108.800 0.034 0.000 2.699 42 G HA2 0.390 4.350 3.960 0.000 0.000 0.246 42 G HA3 0.390 4.350 3.960 0.000 0.000 0.246 42 G C -0.321 174.598 174.900 0.031 0.000 1.219 42 G CA 0.653 45.772 45.100 0.031 0.000 0.866 42 G HN 0.608 nan 8.290 nan 0.000 0.572 43 T N -1.493 113.080 114.554 0.032 0.000 3.312 43 T HA 0.130 4.480 4.350 0.000 0.000 0.266 43 T C 1.297 176.026 174.700 0.048 0.000 0.849 43 T CA 0.529 62.645 62.100 0.027 0.000 0.897 43 T CB -0.152 68.715 68.868 -0.000 0.000 1.251 43 T HN 0.798 nan 8.240 nan 0.000 0.564 44 K N 0.064 120.503 120.400 0.065 0.000 11.112 44 K HA -0.273 4.047 4.320 0.000 0.000 0.520 44 K C -0.734 175.977 176.600 0.186 0.000 0.409 44 K CA 1.990 58.348 56.287 0.117 0.000 1.888 44 K CB -1.072 31.500 32.500 0.121 0.000 0.791 44 K HN 0.302 nan 8.250 nan 0.000 1.246 45 F N 2.401 122.374 119.950 0.039 0.000 2.824 45 F HA 0.333 4.860 4.527 0.000 0.000 0.375 45 F C -0.725 175.109 175.800 0.057 0.000 1.190 45 F CA -0.873 57.155 58.000 0.046 0.000 1.180 45 F CB 1.033 40.055 39.000 0.037 0.000 1.477 45 F HN -0.030 nan 8.300 nan 0.000 0.542 46 K N 3.217 123.296 120.400 -0.536 0.000 2.237 46 K HA -0.117 4.203 4.320 0.000 0.000 0.249 46 K C 0.930 177.359 176.600 -0.286 0.000 1.351 46 K CA 0.690 56.755 56.287 -0.369 0.000 1.325 46 K CB 0.041 32.348 32.500 -0.322 0.000 0.752 46 K HN 0.745 nan 8.250 nan 0.000 0.510 47 A N 2.315 125.092 122.820 -0.072 0.000 2.030 47 A HA 0.164 4.484 4.320 0.000 0.000 0.215 47 A C 1.216 178.814 177.584 0.024 0.000 1.164 47 A CA 1.109 53.166 52.037 0.034 0.000 0.697 47 A CB 0.164 19.212 19.000 0.079 0.000 0.827 47 A HN 0.858 nan 8.150 nan 0.000 0.457 48 G N -0.753 108.048 108.800 0.001 0.000 2.167 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.194 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.194 48 G C -0.016 174.896 174.900 0.021 0.000 1.027 48 G CA 0.236 45.345 45.100 0.015 0.000 0.717 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 Q N -0.459 119.350 119.800 0.016 0.000 2.870 49 Q HA 0.609 4.949 4.340 0.000 0.000 0.193 49 Q C 1.179 177.186 176.000 0.011 0.000 1.148 49 Q CA 1.570 57.382 55.803 0.014 0.000 1.212 49 Q CB 0.360 29.105 28.738 0.012 0.000 1.290 49 Q HN 1.835 nan 8.270 nan 0.000 0.686 50 G N -2.641 106.161 108.800 0.005 0.000 2.359 50 G HA2 0.064 4.024 3.960 0.000 0.000 0.303 50 G HA3 0.064 4.024 3.960 0.000 0.000 0.303 50 G C -1.500 173.399 174.900 -0.002 0.000 1.293 50 G CA -0.682 44.417 45.100 -0.001 0.000 0.964 50 G HN 0.467 nan 8.290 nan 0.000 0.531 51 V N 1.291 121.202 119.914 -0.005 0.000 2.715 51 V HA 0.557 4.677 4.120 0.000 0.000 0.299 51 V C 1.456 177.550 176.094 0.001 0.000 1.054 51 V CA 1.591 63.888 62.300 -0.005 0.000 1.077 51 V CB 0.399 32.217 31.823 -0.008 0.000 0.972 51 V HN 2.724 nan 8.190 nan 0.000 0.484 52 G N 4.309 113.109 108.800 0.001 0.000 2.758 52 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 52 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 52 G C -0.427 174.476 174.900 0.005 0.000 1.389 52 G CA -0.237 44.865 45.100 0.003 0.000 0.845 52 G HN 1.300 nan 8.290 nan 0.000 0.572 53 M N 1.102 120.705 119.600 0.005 0.000 2.238 53 M HA 0.604 5.084 4.480 0.000 0.000 0.350 53 M C 0.886 177.191 176.300 0.009 0.000 1.321 53 M CA 1.058 56.362 55.300 0.005 0.000 1.097 53 M CB 0.862 33.464 32.600 0.003 0.000 1.713 53 M HN 1.975 nan 8.290 nan 0.000 0.455 54 G N 1.807 110.613 108.800 0.010 0.000 3.183 54 G HA2 0.482 4.442 3.960 0.000 0.000 0.140 54 G HA3 0.482 4.442 3.960 0.000 0.000 0.140 54 G C -1.085 173.825 174.900 0.018 0.000 1.209 54 G CA -0.894 44.215 45.100 0.015 0.000 1.438 54 G HN 0.745 nan 8.290 nan 0.000 0.700 55 R N 0.345 120.861 120.500 0.026 0.000 1.449 55 R HA -0.085 4.255 4.340 0.000 0.000 0.409 55 R C -1.100 175.230 176.300 0.051 0.000 1.293 55 R CA 0.574 56.695 56.100 0.034 0.000 1.031 55 R CB -0.976 29.343 30.300 0.032 0.000 3.144 55 R HN 0.730 nan 8.270 nan 0.000 0.495 56 D N 2.513 122.951 120.400 0.063 0.000 2.479 56 D HA -0.092 4.548 4.640 0.000 0.000 0.257 56 D C -0.070 176.325 176.300 0.158 0.000 1.230 56 D CA 0.432 54.489 54.000 0.094 0.000 0.912 56 D CB 0.251 41.091 40.800 0.067 0.000 1.130 56 D HN 0.459 nan 8.370 nan 0.000 0.515 57 H N 3.307 122.415 119.070 0.063 0.000 3.276 57 H HA 0.016 4.572 4.556 0.000 0.000 0.247 57 H C 0.334 175.724 175.328 0.103 0.000 0.991 57 H CA 0.404 56.498 56.048 0.078 0.000 1.431 57 H CB 0.486 30.285 29.762 0.062 0.000 1.548 57 H HN 0.381 nan 8.280 nan 0.000 0.513 58 T N 3.409 118.172 114.554 0.347 0.000 3.601 58 T HA 0.025 4.375 4.350 0.000 0.000 0.242 58 T C -0.315 174.612 174.700 0.379 0.000 0.958 58 T CA -0.296 61.984 62.100 0.300 0.000 1.120 58 T CB 0.305 69.317 68.868 0.238 0.000 1.154 58 T HN 0.405 nan 8.240 nan 0.000 0.375 59 L N 2.108 123.592 121.223 0.436 0.000 3.460 59 L HA -0.114 4.226 4.340 0.000 0.000 0.626 59 L C -0.819 176.215 176.870 0.274 0.000 1.036 59 L CA 0.707 55.737 54.840 0.316 0.000 1.167 59 L CB -1.305 40.859 42.059 0.175 0.000 1.331 59 L HN 0.539 nan 8.230 nan 0.000 0.754 60 F N 1.242 121.250 119.950 0.097 0.000 2.883 60 F HA 0.631 5.158 4.527 0.000 0.000 0.383 60 F C 0.766 176.486 175.800 -0.134 0.000 1.342 60 F CA -0.182 57.829 58.000 0.018 0.000 1.150 60 F CB 0.379 39.468 39.000 0.149 0.000 2.189 60 F HN 0.481 nan 8.300 nan 0.000 0.593 61 A N 2.600 125.168 122.820 -0.420 0.000 2.587 61 A HA 0.376 4.696 4.320 0.000 0.000 0.233 61 A C 0.134 177.665 177.584 -0.088 0.000 1.049 61 A CA 0.863 52.666 52.037 -0.390 0.000 0.754 61 A CB 0.505 19.237 19.000 -0.447 0.000 0.977 61 A HN 0.779 nan 8.150 nan 0.000 0.509 62 L N 0.545 121.750 121.223 -0.030 0.000 1.711 62 L HA 0.226 4.566 4.340 0.000 0.000 0.094 62 L C 0.687 177.569 176.870 0.020 0.000 1.533 62 L CA 1.186 56.041 54.840 0.025 0.000 1.057 62 L CB -0.473 41.645 42.059 0.097 0.000 2.093 62 L HN 0.786 nan 8.230 nan 0.000 0.445 63 S N -0.888 114.864 115.700 0.087 0.000 3.144 63 S HA 0.327 4.797 4.470 0.000 0.000 0.325 63 S C -1.248 173.434 174.600 0.137 0.000 1.161 63 S CA -0.466 57.783 58.200 0.081 0.000 0.920 63 S CB 1.808 65.043 63.200 0.059 0.000 1.340 63 S HN 0.361 nan 8.310 nan 0.000 0.681 64 D N -0.646 119.813 120.400 0.098 0.000 2.314 64 D HA 0.505 5.145 4.640 0.000 0.000 0.252 64 D C 0.991 177.351 176.300 0.099 0.000 1.295 64 D CA 1.096 55.156 54.000 0.100 0.000 0.995 64 D CB 0.187 41.025 40.800 0.063 0.000 1.125 64 D HN 0.529 nan 8.370 nan 0.000 0.537 65 G N -1.355 107.480 108.800 0.059 0.000 2.645 65 G HA2 0.138 4.098 3.960 0.000 0.000 0.210 65 G HA3 0.138 4.098 3.960 0.000 0.000 0.210 65 G C -0.891 174.013 174.900 0.007 0.000 1.304 65 G CA -0.102 45.009 45.100 0.019 0.000 0.556 65 G HN 0.570 nan 8.290 nan 0.000 1.003 66 K N -1.022 119.383 120.400 0.008 0.000 7.179 66 K HA 0.055 4.375 4.320 0.000 0.000 0.702 66 K C -1.260 175.339 176.600 -0.003 0.000 2.556 66 K CA 0.392 56.684 56.287 0.009 0.000 1.884 66 K CB -1.008 31.499 32.500 0.010 0.000 2.172 66 K HN 0.861 nan 8.250 nan 0.000 0.261 67 V N 2.629 122.544 119.914 0.003 0.000 3.236 67 V HA 0.538 4.658 4.120 0.000 0.000 0.287 67 V C 0.389 176.493 176.094 0.018 0.000 1.491 67 V CA -0.181 62.117 62.300 -0.003 0.000 1.037 67 V CB 2.001 33.815 31.823 -0.015 0.000 1.160 67 V HN 1.333 nan 8.190 nan 0.000 0.453 68 V N 2.457 122.373 119.914 0.002 0.000 1.069 68 V HA -0.297 3.823 4.120 0.000 0.000 0.108 68 V C 0.436 176.614 176.094 0.140 0.000 1.024 68 V CA 2.009 64.328 62.300 0.031 0.000 2.836 68 V CB -1.615 30.231 31.823 0.038 0.000 0.615 68 V HN 1.653 nan 8.190 nan 0.000 0.190 69 F N -1.709 118.216 119.950 -0.041 0.000 3.064 69 F HA 0.638 5.165 4.527 0.000 0.000 0.353 69 F C 1.512 177.300 175.800 -0.020 0.000 1.393 69 F CA -0.770 57.212 58.000 -0.030 0.000 1.080 69 F CB 1.290 40.271 39.000 -0.031 0.000 1.619 69 F HN 0.447 nan 8.300 nan 0.000 0.465 70 I N 1.163 121.477 120.570 -0.428 0.000 3.291 70 I HA -0.173 3.997 4.170 0.000 0.000 0.279 70 I C 1.874 177.877 176.117 -0.191 0.000 1.294 70 I CA 0.228 61.293 61.300 -0.391 0.000 1.428 70 I CB -0.804 36.816 38.000 -0.633 0.000 1.070 70 I HN 0.504 nan 8.210 nan 0.000 0.478 71 N N 2.022 120.675 118.700 -0.078 0.000 1.997 71 N HA -0.190 4.550 4.740 0.000 0.000 0.198 71 N C 1.554 177.062 175.510 -0.003 0.000 1.070 71 N CA 1.683 54.731 53.050 -0.004 0.000 0.864 71 N CB 0.198 38.730 38.487 0.074 0.000 1.066 71 N HN 0.162 nan 8.380 nan 0.000 0.425 72 K N -0.291 120.121 120.400 0.020 0.000 3.134 72 K HA 0.351 4.671 4.320 0.000 0.000 0.164 72 K C 0.525 177.128 176.600 0.006 0.000 1.133 72 K CA 0.398 56.695 56.287 0.017 0.000 1.402 72 K CB -0.809 31.711 32.500 0.034 0.000 1.945 72 K HN 0.436 nan 8.250 nan 0.000 0.482 73 G N 0.684 109.492 108.800 0.013 0.000 2.702 73 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 73 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 73 G C -0.650 174.253 174.900 0.005 0.000 1.463 73 G CA -0.582 44.522 45.100 0.006 0.000 0.890 73 G HN 0.149 nan 8.290 nan 0.000 0.534 74 K N 0.422 120.825 120.400 0.004 0.000 2.916 74 K HA 0.833 5.153 4.320 0.000 0.000 0.183 74 K C 1.390 177.981 176.600 -0.013 0.000 1.138 74 K CA 0.740 57.024 56.287 -0.005 0.000 1.346 74 K CB -0.299 32.206 32.500 0.008 0.000 1.866 74 K HN 1.115 nan 8.250 nan 0.000 0.503 75 G N -2.317 106.484 108.800 0.002 0.000 3.645 75 G HA2 0.332 4.292 3.960 0.000 0.000 0.122 75 G HA3 0.332 4.292 3.960 0.000 0.000 0.122 75 G C -0.015 174.939 174.900 0.090 0.000 1.252 75 G CA 0.735 45.851 45.100 0.027 0.000 1.225 75 G HN 1.123 nan 8.290 nan 0.000 0.541 76 A N 0.073 122.968 122.820 0.126 0.000 2.861 76 A HA -0.198 4.122 4.320 0.000 0.000 0.261 76 A C 0.957 178.664 177.584 0.205 0.000 1.351 76 A CA 2.060 54.195 52.037 0.164 0.000 0.904 76 A CB -2.374 16.690 19.000 0.108 0.000 1.076 76 A HN 1.591 nan 8.150 nan 0.000 0.729 77 R N -1.560 119.099 120.500 0.266 0.000 2.537 77 R HA 0.479 4.819 4.340 0.000 0.000 0.280 77 R C 0.714 177.141 176.300 0.211 0.000 1.058 77 R CA 0.140 56.384 56.100 0.240 0.000 1.057 77 R CB 0.111 30.557 30.300 0.242 0.000 0.973 77 R HN 0.461 nan 8.270 nan 0.000 0.438 78 F N 2.792 122.761 119.950 0.031 0.000 2.161 78 F HA -0.083 4.444 4.527 0.000 0.000 0.300 78 F C 1.199 176.954 175.800 -0.075 0.000 1.089 78 F CA 0.856 58.848 58.000 -0.013 0.000 1.282 78 F CB 0.272 39.264 39.000 -0.013 0.000 1.010 78 F HN 0.558 nan 8.300 nan 0.000 0.485 79 I N 1.043 121.678 120.570 0.109 0.000 2.578 79 I HA -0.101 4.069 4.170 0.000 0.000 0.286 79 I C 1.364 177.356 176.117 -0.210 0.000 1.126 79 I CA 0.438 61.732 61.300 -0.011 0.000 1.380 79 I CB 0.498 38.553 38.000 0.092 0.000 1.408 79 I HN 0.196 nan 8.210 nan 0.000 0.532 80 S N 6.608 122.146 115.700 -0.269 0.000 2.436 80 S HA -0.129 4.341 4.470 0.000 0.000 0.215 80 S C 1.442 175.886 174.600 -0.259 0.000 1.047 80 S CA 2.287 60.273 58.200 -0.355 0.000 1.086 80 S CB 0.109 63.124 63.200 -0.309 0.000 1.072 80 S HN 0.821 nan 8.310 nan 0.000 0.411 81 I N -2.643 117.822 120.570 -0.175 0.000 5.473 81 I HA 0.242 4.412 4.170 0.000 0.000 0.357 81 I C 0.985 177.070 176.117 -0.054 0.000 1.098 81 I CA 0.508 61.752 61.300 -0.092 0.000 1.647 81 I CB 0.040 37.963 38.000 -0.128 0.000 2.069 81 I HN 0.468 nan 8.210 nan 0.000 0.703 82 E N 0.696 120.848 120.200 -0.080 0.000 2.629 82 E HA 0.355 4.705 4.350 0.000 0.000 0.196 82 E C 0.581 177.148 176.600 -0.056 0.000 0.977 82 E CA 0.507 56.878 56.400 -0.049 0.000 1.663 82 E CB 0.772 30.444 29.700 -0.048 0.000 2.258 82 E HN 0.326 nan 8.360 nan 0.000 1.079 83 A N 0.596 123.358 122.820 -0.097 0.000 2.425 83 A HA 0.591 4.911 4.320 0.000 0.000 0.242 83 A C 0.653 178.195 177.584 -0.070 0.000 1.077 83 A CA 0.848 52.826 52.037 -0.098 0.000 0.781 83 A CB 0.751 19.659 19.000 -0.153 0.000 1.020 83 A HN 0.409 nan 8.150 nan 0.000 0.494 84 A N 0.006 122.801 122.820 -0.040 0.000 2.018 84 A HA 0.100 4.420 4.320 0.000 0.000 0.165 84 A C 1.518 179.122 177.584 0.033 0.000 1.969 84 A CA 0.890 52.941 52.037 0.024 0.000 1.528 84 A CB -0.888 18.163 19.000 0.086 0.000 1.630 84 A HN 0.807 nan 8.150 nan 0.000 0.325 85 Q N 0.502 120.305 119.800 0.004 0.000 1.889 85 Q HA 0.033 4.373 4.340 0.000 0.000 0.211 85 Q C -0.289 175.704 176.000 -0.012 0.000 0.988 85 Q CA 2.182 57.988 55.803 0.005 0.000 0.861 85 Q CB 0.119 28.853 28.738 -0.007 0.000 0.922 85 Q HN 0.465 nan 8.270 nan 0.000 0.425 86 T N 0.494 115.027 114.554 -0.035 0.000 3.193 86 T HA 0.337 4.687 4.350 0.000 0.000 0.332 86 T C -1.563 173.100 174.700 -0.062 0.000 1.208 86 T CA -0.198 61.874 62.100 -0.046 0.000 1.080 86 T CB 1.887 70.738 68.868 -0.029 0.000 1.180 86 T HN 0.586 nan 8.240 nan 0.000 0.469 87 E N 0.000 120.154 120.200 -0.077 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 87 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440