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 2qbh_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 4.444 124.344 119.914 -0.024 0.000 2.421 2 V HA 0.749 4.869 4.120 0.000 0.000 0.271 2 V C 0.151 176.197 176.094 -0.080 0.000 1.031 2 V CA 1.350 63.600 62.300 -0.082 0.000 1.032 2 V CB 0.291 32.043 31.823 -0.117 0.000 1.009 2 V HN 0.926 nan 8.190 nan 0.000 0.477 3 T N 5.006 119.506 114.554 -0.091 0.000 2.807 3 T HA 0.709 5.060 4.350 0.000 0.000 0.277 3 T C -0.465 174.178 174.700 -0.095 0.000 1.006 3 T CA -0.887 61.171 62.100 -0.070 0.000 1.006 3 T CB 1.739 70.580 68.868 -0.044 0.000 1.274 3 T HN 0.510 nan 8.240 nan 0.000 0.569 4 I N 2.210 122.740 120.570 -0.067 0.000 2.439 4 I HA 0.505 4.675 4.170 0.000 0.000 0.283 4 I C 0.077 176.162 176.117 -0.053 0.000 1.023 4 I CA -1.017 60.245 61.300 -0.065 0.000 1.100 4 I CB 1.230 39.203 38.000 -0.045 0.000 1.238 4 I HN 0.678 nan 8.210 nan 0.000 0.445 5 R N 5.039 125.512 120.500 -0.046 0.000 2.922 5 R HA 0.741 5.082 4.340 0.000 0.000 0.256 5 R C -1.575 174.712 176.300 -0.022 0.000 1.138 5 R CA -0.980 55.094 56.100 -0.042 0.000 0.995 5 R CB 1.205 31.487 30.300 -0.031 0.000 1.226 5 R HN 0.252 nan 8.270 nan 0.000 0.481 6 L N 0.538 121.759 121.223 -0.004 0.000 2.343 6 L HA 0.661 5.001 4.340 0.000 0.000 0.275 6 L C -0.046 176.893 176.870 0.115 0.000 1.056 6 L CA -0.463 54.427 54.840 0.084 0.000 0.804 6 L CB 1.537 43.662 42.059 0.111 0.000 1.203 6 L HN 0.901 nan 8.230 nan 0.000 0.440 7 A N 2.470 125.333 122.820 0.071 0.000 2.319 7 A HA 0.591 4.911 4.320 0.000 0.000 0.310 7 A C -0.189 177.216 177.584 -0.298 0.000 1.152 7 A CA -0.711 51.238 52.037 -0.148 0.000 0.783 7 A CB 0.498 19.312 19.000 -0.311 0.000 1.184 7 A HN 0.670 nan 8.150 nan 0.000 0.474 8 R N 2.263 122.563 120.500 -0.333 0.000 2.345 8 R HA 0.163 4.503 4.340 0.000 0.000 0.331 8 R C -0.652 175.422 176.300 -0.376 0.000 1.067 8 R CA 0.140 55.951 56.100 -0.480 0.000 0.962 8 R CB -0.044 30.008 30.300 -0.413 0.000 0.987 8 R HN 0.815 nan 8.270 nan 0.000 0.451 9 H N 2.400 121.425 119.070 -0.074 0.000 2.510 9 H HA 0.234 4.791 4.556 0.000 0.000 0.266 9 H C 0.324 175.624 175.328 -0.046 0.000 1.146 9 H CA -0.039 55.983 56.048 -0.044 0.000 0.993 9 H CB 1.201 30.943 29.762 -0.034 0.000 1.727 9 H HN 0.718 nan 8.280 nan 0.000 0.590 10 G N -0.129 108.699 108.800 0.047 0.000 2.471 10 G HA2 0.557 4.517 3.960 0.000 0.000 0.332 10 G HA3 0.557 4.517 3.960 0.000 0.000 0.332 10 G C -0.102 174.799 174.900 0.002 0.000 1.176 10 G CA -0.205 44.922 45.100 0.044 0.000 0.949 10 G HN 0.324 nan 8.290 nan 0.000 0.488 11 A N 0.364 123.186 122.820 0.004 0.000 2.366 11 A HA 0.439 4.759 4.320 0.000 0.000 0.250 11 A C 0.937 178.519 177.584 -0.003 0.000 1.099 11 A CA -0.232 51.803 52.037 -0.003 0.000 0.794 11 A CB 0.192 19.189 19.000 -0.004 0.000 1.056 11 A HN 0.732 nan 8.150 nan 0.000 0.499 12 K N 0.328 120.727 120.400 -0.002 0.000 2.524 12 K HA -0.032 4.288 4.320 0.000 0.000 0.279 12 K C 0.230 176.833 176.600 0.006 0.000 0.993 12 K CA 1.071 57.358 56.287 0.000 0.000 1.030 12 K CB 0.016 32.517 32.500 0.002 0.000 0.891 12 K HN 0.740 nan 8.250 nan 0.000 0.488 13 K N 1.308 121.713 120.400 0.009 0.000 3.564 13 K HA -0.244 4.077 4.320 0.000 0.000 0.278 13 K C -0.245 176.368 176.600 0.021 0.000 1.048 13 K CA 1.875 58.172 56.287 0.018 0.000 1.109 13 K CB -0.604 31.905 32.500 0.016 0.000 1.405 13 K HN 0.684 nan 8.250 nan 0.000 0.452 14 R N 1.052 121.562 120.500 0.017 0.000 2.664 14 R HA 0.214 4.554 4.340 0.000 0.000 0.281 14 R C -2.528 173.788 176.300 0.027 0.000 1.383 14 R CA -1.475 54.641 56.100 0.026 0.000 1.563 14 R CB 1.207 31.523 30.300 0.028 0.000 1.131 14 R HN 0.130 nan 8.270 nan 0.000 0.599 15 P HA 0.095 nan 4.420 nan 0.000 0.274 15 P C -0.681 176.635 177.300 0.027 0.000 1.256 15 P CA -0.200 62.858 63.100 -0.069 0.000 0.795 15 P CB 0.802 32.386 31.700 -0.192 0.000 1.038 16 F N 0.559 120.386 119.950 -0.204 0.000 3.159 16 F HA 0.310 4.837 4.527 0.000 0.000 0.394 16 F C -0.957 174.830 175.800 -0.021 0.000 1.214 16 F CA -0.775 57.188 58.000 -0.061 0.000 1.241 16 F CB -0.157 38.825 39.000 -0.030 0.000 2.238 16 F HN 0.080 nan 8.300 nan 0.000 0.658 17 Y N 2.117 122.510 120.300 0.156 0.000 2.652 17 Y HA 0.227 4.777 4.550 0.000 0.000 0.344 17 Y C 0.667 176.749 175.900 0.303 0.000 1.254 17 Y CA 0.661 58.893 58.100 0.220 0.000 1.480 17 Y CB 0.466 39.114 38.460 0.313 0.000 1.345 17 Y HN 0.520 nan 8.280 nan 0.000 0.617 18 Q N 1.330 121.354 119.800 0.373 0.000 2.285 18 Q HA 0.522 4.862 4.340 0.000 0.000 0.269 18 Q C -1.758 174.352 176.000 0.184 0.000 1.030 18 Q CA -0.697 55.310 55.803 0.341 0.000 0.788 18 Q CB 1.495 30.437 28.738 0.340 0.000 1.266 18 Q HN 0.552 nan 8.270 nan 0.000 0.438 19 V N 3.714 123.730 119.914 0.171 0.000 2.614 19 V HA 0.502 4.622 4.120 0.000 0.000 0.291 19 V C -0.230 175.879 176.094 0.025 0.000 1.049 19 V CA -0.135 62.207 62.300 0.070 0.000 1.038 19 V CB 1.218 33.072 31.823 0.052 0.000 0.980 19 V HN 0.615 nan 8.190 nan 0.000 0.481 20 V N 5.203 125.105 119.914 -0.020 0.000 3.036 20 V HA 0.408 4.528 4.120 0.000 0.000 0.288 20 V C -0.849 175.214 176.094 -0.053 0.000 1.407 20 V CA -0.496 61.775 62.300 -0.048 0.000 0.983 20 V CB 2.615 34.333 31.823 -0.175 0.000 1.128 20 V HN 0.578 nan 8.190 nan 0.000 0.439 21 V N 5.947 125.809 119.914 -0.088 0.000 2.432 21 V HA 0.886 5.006 4.120 0.000 0.000 0.271 21 V C 0.622 176.596 176.094 -0.201 0.000 1.046 21 V CA 0.801 62.952 62.300 -0.249 0.000 0.945 21 V CB 0.590 32.050 31.823 -0.606 0.000 0.992 21 V HN 1.388 nan 8.190 nan 0.000 0.471 22 A N 3.819 126.538 122.820 -0.167 0.000 2.588 22 A HA 0.577 4.897 4.320 0.000 0.000 0.290 22 A C -0.963 176.561 177.584 -0.100 0.000 1.136 22 A CA -0.676 51.307 52.037 -0.090 0.000 0.681 22 A CB 1.353 20.385 19.000 0.054 0.000 1.282 22 A HN 0.671 nan 8.150 nan 0.000 0.421 23 D N 0.637 121.000 120.400 -0.062 0.000 2.351 23 D HA 0.217 4.858 4.640 0.000 0.000 0.251 23 D C 1.604 177.890 176.300 -0.023 0.000 1.137 23 D CA 0.699 54.672 54.000 -0.045 0.000 0.879 23 D CB 1.485 42.268 40.800 -0.028 0.000 1.181 23 D HN 0.604 nan 8.370 nan 0.000 0.448 24 S N 4.998 120.684 115.700 -0.023 0.000 2.368 24 S HA -0.305 4.165 4.470 0.000 0.000 0.226 24 S C 1.704 176.302 174.600 -0.004 0.000 1.044 24 S CA 1.092 59.284 58.200 -0.014 0.000 1.062 24 S CB -0.183 63.009 63.200 -0.013 0.000 0.931 24 S HN 0.580 nan 8.310 nan 0.000 0.440 25 R N 2.144 122.642 120.500 -0.003 0.000 2.159 25 R HA 0.158 4.498 4.340 0.000 0.000 0.237 25 R C 0.739 177.042 176.300 0.006 0.000 1.131 25 R CA 0.751 56.852 56.100 0.001 0.000 0.982 25 R CB -1.190 29.111 30.300 0.001 0.000 0.868 25 R HN 0.627 nan 8.270 nan 0.000 0.453 26 N N 0.399 119.104 118.700 0.007 0.000 2.458 26 N HA 0.167 4.907 4.740 0.000 0.000 0.258 26 N C -0.398 175.128 175.510 0.026 0.000 1.219 26 N CA 0.003 53.063 53.050 0.017 0.000 0.902 26 N CB 0.579 39.080 38.487 0.023 0.000 1.076 26 N HN 0.283 nan 8.380 nan 0.000 0.455 27 A N 2.295 125.134 122.820 0.032 0.000 2.536 27 A HA 0.000 4.320 4.320 0.000 0.000 0.234 27 A C 1.151 178.762 177.584 0.045 0.000 1.076 27 A CA -0.138 51.920 52.037 0.035 0.000 0.769 27 A CB 0.329 19.352 19.000 0.037 0.000 1.020 27 A HN 0.905 nan 8.150 nan 0.000 0.508 28 R N 1.843 122.363 120.500 0.034 0.000 2.369 28 R HA -0.175 4.165 4.340 0.000 0.000 0.208 28 R C 0.698 177.020 176.300 0.037 0.000 1.030 28 R CA 1.959 58.075 56.100 0.027 0.000 0.812 28 R CB -0.940 29.369 30.300 0.016 0.000 0.765 28 R HN 0.725 nan 8.270 nan 0.000 0.441 29 N N 1.539 120.254 118.700 0.025 0.000 2.535 29 N HA 0.053 4.793 4.740 0.000 0.000 0.203 29 N C 0.446 176.058 175.510 0.169 0.000 1.301 29 N CA 0.911 53.992 53.050 0.052 0.000 0.859 29 N CB 0.100 38.604 38.487 0.028 0.000 1.055 29 N HN 0.533 nan 8.380 nan 0.000 0.457 30 G N 0.168 109.060 108.800 0.152 0.000 2.630 30 G HA2 0.167 4.127 3.960 0.000 0.000 0.223 30 G HA3 0.167 4.127 3.960 0.000 0.000 0.223 30 G C -0.020 175.022 174.900 0.237 0.000 1.434 30 G CA -0.667 44.530 45.100 0.161 0.000 1.057 30 G HN 0.200 nan 8.290 nan 0.000 0.570 31 R N -0.510 120.051 120.500 0.101 0.000 2.500 31 R HA 0.090 4.430 4.340 0.000 0.000 0.281 31 R C -1.087 175.268 176.300 0.091 0.000 0.953 31 R CA 0.563 56.657 56.100 -0.009 0.000 1.108 31 R CB -0.416 29.858 30.300 -0.043 0.000 0.901 31 R HN 0.400 nan 8.270 nan 0.000 0.410 32 F N 3.251 123.201 119.950 -0.000 0.000 2.588 32 F HA 0.360 4.887 4.527 0.000 0.000 0.318 32 F C 0.420 176.201 175.800 -0.033 0.000 1.155 32 F CA -1.290 56.696 58.000 -0.023 0.000 0.967 32 F CB 0.593 39.593 39.000 0.001 0.000 1.236 32 F HN 0.302 nan 8.300 nan 0.000 0.455 33 I N 1.098 121.684 120.570 0.027 0.000 2.043 33 I HA -0.221 3.949 4.170 0.000 0.000 0.231 33 I C 0.755 176.935 176.117 0.104 0.000 1.024 33 I CA 1.929 63.215 61.300 -0.024 0.000 1.309 33 I CB -0.187 37.693 38.000 -0.199 0.000 1.030 33 I HN 0.847 nan 8.210 nan 0.000 0.389 34 E N 0.839 121.140 120.200 0.169 0.000 2.314 34 E HA 0.382 4.732 4.350 0.000 0.000 0.272 34 E C -0.477 176.282 176.600 0.265 0.000 0.884 34 E CA -0.932 55.633 56.400 0.275 0.000 0.753 34 E CB 1.787 31.666 29.700 0.298 0.000 1.213 34 E HN 0.020 nan 8.360 nan 0.000 0.432 35 R N 2.483 123.147 120.500 0.274 0.000 2.340 35 R HA 0.425 4.765 4.340 0.000 0.000 0.300 35 R C -1.495 174.880 176.300 0.125 0.000 1.069 35 R CA -0.417 55.747 56.100 0.107 0.000 0.984 35 R CB 1.494 31.817 30.300 0.039 0.000 1.003 35 R HN 0.479 nan 8.270 nan 0.000 0.459 36 V N 4.739 124.713 119.914 0.100 0.000 2.532 36 V HA 0.536 4.657 4.120 0.000 0.000 0.294 36 V C -0.416 175.749 176.094 0.118 0.000 1.036 36 V CA 0.647 63.021 62.300 0.124 0.000 0.876 36 V CB 0.997 32.904 31.823 0.141 0.000 1.012 36 V HN 1.103 nan 8.190 nan 0.000 0.432 37 G N 5.881 114.771 108.800 0.150 0.000 2.825 37 G HA2 -0.044 3.916 3.960 0.000 0.000 0.684 37 G HA3 -0.044 3.916 3.960 0.000 0.000 0.684 37 G C -0.943 174.103 174.900 0.243 0.000 1.528 37 G CA 0.335 45.533 45.100 0.163 0.000 0.963 37 G HN 2.223 nan 8.290 nan 0.000 0.577 38 F N -0.722 119.306 119.950 0.129 0.000 2.814 38 F HA 0.963 5.490 4.527 0.000 0.000 0.353 38 F C -0.627 175.290 175.800 0.195 0.000 1.177 38 F CA -1.594 56.513 58.000 0.178 0.000 1.036 38 F CB 1.581 40.733 39.000 0.254 0.000 1.455 38 F HN 1.165 nan 8.300 nan 0.000 0.520 39 F N 1.328 121.279 119.950 0.001 0.000 2.678 39 F HA 0.481 5.008 4.527 0.000 0.000 0.308 39 F C -2.226 173.434 175.800 -0.232 0.000 1.118 39 F CA -0.857 56.995 58.000 -0.245 0.000 0.959 39 F CB 1.844 40.765 39.000 -0.131 0.000 1.305 39 F HN 0.708 nan 8.300 nan 0.000 0.443 40 N N 5.063 122.852 118.700 -1.520 0.000 2.519 40 N HA 0.418 5.158 4.740 0.000 0.000 0.286 40 N C -2.647 172.055 175.510 -1.347 0.000 1.079 40 N CA -1.980 50.322 53.050 -1.247 0.000 0.878 40 N CB 2.897 40.984 38.487 -0.666 0.000 1.375 40 N HN 0.427 nan 8.380 nan 0.000 0.514 41 P HA 0.145 nan 4.420 nan 0.000 0.253 41 P C 0.435 177.661 177.300 -0.125 0.000 1.260 41 P CA 0.166 63.085 63.100 -0.302 0.000 0.800 41 P CB 0.900 32.699 31.700 0.164 0.000 1.162 42 I N -1.032 119.435 120.570 -0.173 0.000 3.664 42 I HA 0.230 4.400 4.170 0.000 0.000 0.251 42 I C 1.532 177.605 176.117 -0.073 0.000 1.134 42 I CA 0.593 61.850 61.300 -0.073 0.000 1.520 42 I CB -0.888 37.096 38.000 -0.028 0.000 1.638 42 I HN -0.021 nan 8.210 nan 0.000 0.431 43 A N 1.805 124.578 122.820 -0.078 0.000 5.813 43 A HA -0.262 4.058 4.320 0.000 0.000 0.291 43 A C 0.712 178.290 177.584 -0.011 0.000 1.970 43 A CA 2.527 54.541 52.037 -0.039 0.000 0.717 43 A CB -1.739 17.223 19.000 -0.064 0.000 1.222 43 A HN 1.390 nan 8.150 nan 0.000 0.377 44 S N -2.733 112.964 115.700 -0.004 0.000 4.264 44 S HA 0.372 4.842 4.470 0.000 0.000 0.079 44 S C -0.111 174.493 174.600 0.006 0.000 0.855 44 S CA 1.243 59.445 58.200 0.003 0.000 0.881 44 S CB -0.180 63.025 63.200 0.009 0.000 0.809 44 S HN 2.359 nan 8.310 nan 0.000 0.753 45 E N 2.343 122.545 120.200 0.003 0.000 2.722 45 E HA -0.218 4.132 4.350 0.000 0.000 0.265 45 E C 0.135 176.745 176.600 0.016 0.000 1.081 45 E CA 1.358 57.762 56.400 0.008 0.000 0.781 45 E CB -1.615 28.089 29.700 0.007 0.000 1.372 45 E HN 1.042 nan 8.360 nan 0.000 0.423 46 K N 0.769 121.183 120.400 0.022 0.000 2.978 46 K HA 0.011 4.331 4.320 0.000 0.000 0.261 46 K C 0.639 177.265 176.600 0.043 0.000 1.181 46 K CA 0.663 56.970 56.287 0.033 0.000 1.164 46 K CB 0.317 32.842 32.500 0.041 0.000 1.331 46 K HN -0.049 nan 8.250 nan 0.000 0.266 47 E N -1.722 118.499 120.200 0.035 0.000 4.374 47 E HA -0.286 4.064 4.350 0.000 0.000 0.182 47 E C 0.380 177.010 176.600 0.051 0.000 1.240 47 E CA 2.278 58.702 56.400 0.040 0.000 2.386 47 E CB -1.078 28.648 29.700 0.045 0.000 1.805 47 E HN 0.680 nan 8.360 nan 0.000 0.421 48 E N -0.542 119.705 120.200 0.078 0.000 2.950 48 E HA 0.666 5.016 4.350 0.000 0.000 0.234 48 E C 1.043 177.691 176.600 0.081 0.000 0.936 48 E CA 0.398 56.861 56.400 0.105 0.000 1.114 48 E CB 1.087 30.912 29.700 0.208 0.000 1.555 48 E HN 0.336 nan 8.360 nan 0.000 0.488 49 G N -1.227 107.625 108.800 0.087 0.000 3.827 49 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 49 G HA3 0.026 3.986 3.960 0.000 0.000 0.218 49 G C -0.487 174.284 174.900 -0.215 0.000 0.892 49 G CA 0.318 45.401 45.100 -0.027 0.000 0.857 49 G HN 0.490 nan 8.290 nan 0.000 0.508 50 T N 0.562 114.927 114.554 -0.315 0.000 3.578 50 T HA 0.636 4.986 4.350 0.000 0.000 0.343 50 T C -0.728 173.663 174.700 -0.514 0.000 1.126 50 T CA -0.619 61.193 62.100 -0.480 0.000 1.092 50 T CB 2.756 71.585 68.868 -0.065 0.000 1.160 50 T HN 0.351 nan 8.240 nan 0.000 0.469 51 R N 1.410 121.428 120.500 -0.803 0.000 2.867 51 R HA 0.905 5.245 4.340 0.000 0.000 0.227 51 R C -0.020 176.170 176.300 -0.185 0.000 1.372 51 R CA -0.748 55.125 56.100 -0.378 0.000 1.083 51 R CB 0.571 30.724 30.300 -0.246 0.000 1.596 51 R HN 0.450 nan 8.270 nan 0.000 0.522 52 L N -1.405 119.784 121.223 -0.057 0.000 3.003 52 L HA 0.145 4.485 4.340 0.000 0.000 0.335 52 L C -0.979 175.911 176.870 0.033 0.000 1.038 52 L CA 0.630 55.461 54.840 -0.015 0.000 1.555 52 L CB 0.201 42.242 42.059 -0.030 0.000 2.586 52 L HN 0.735 nan 8.230 nan 0.000 0.563 53 D N 0.672 121.097 120.400 0.041 0.000 2.708 53 D HA -0.245 4.395 4.640 0.000 0.000 0.236 53 D C 1.340 177.677 176.300 0.061 0.000 1.146 53 D CA 1.055 55.092 54.000 0.061 0.000 0.662 53 D CB -0.908 39.944 40.800 0.086 0.000 1.059 53 D HN 0.454 nan 8.370 nan 0.000 0.428 54 L N -0.168 121.081 121.223 0.043 0.000 2.119 54 L HA -0.343 3.997 4.340 0.000 0.000 0.226 54 L C 2.247 179.153 176.870 0.061 0.000 1.093 54 L CA 2.525 57.392 54.840 0.045 0.000 0.806 54 L CB -0.429 41.646 42.059 0.027 0.000 0.902 54 L HN 0.290 nan 8.230 nan 0.000 0.444 55 D N -0.780 119.652 120.400 0.054 0.000 2.177 55 D HA -0.242 4.398 4.640 0.000 0.000 0.189 55 D C 2.256 178.605 176.300 0.081 0.000 1.002 55 D CA 1.585 55.617 54.000 0.053 0.000 0.845 55 D CB 0.052 40.874 40.800 0.037 0.000 0.960 55 D HN 0.061 nan 8.370 nan 0.000 0.447 56 R N 0.011 120.570 120.500 0.098 0.000 2.096 56 R HA -0.070 4.270 4.340 0.000 0.000 0.235 56 R C 2.324 178.767 176.300 0.239 0.000 1.127 56 R CA 0.370 56.563 56.100 0.156 0.000 0.968 56 R CB -0.824 29.575 30.300 0.166 0.000 0.861 56 R HN 0.403 nan 8.270 nan 0.000 0.440 57 I N 0.922 121.600 120.570 0.181 0.000 2.118 57 I HA -0.275 3.895 4.170 0.000 0.000 0.241 57 I C 2.422 178.650 176.117 0.185 0.000 1.070 57 I CA 1.615 63.021 61.300 0.177 0.000 1.327 57 I CB -1.466 36.593 38.000 0.099 0.000 1.034 57 I HN 0.068 nan 8.210 nan 0.000 0.405 58 A N 0.106 123.007 122.820 0.135 0.000 1.873 58 A HA -0.327 3.993 4.320 0.000 0.000 0.218 58 A C 2.261 179.918 177.584 0.121 0.000 1.193 58 A CA 2.349 54.450 52.037 0.107 0.000 0.629 58 A CB -1.250 17.796 19.000 0.077 0.000 0.826 58 A HN 0.582 nan 8.150 nan 0.000 0.447 59 H N -1.610 117.474 119.070 0.023 0.000 2.266 59 H HA -0.293 4.263 4.556 0.000 0.000 0.286 59 H C 1.835 177.114 175.328 -0.081 0.000 1.102 59 H CA 2.767 58.770 56.048 -0.074 0.000 1.182 59 H CB -0.704 28.963 29.762 -0.158 0.000 1.345 59 H HN 0.665 nan 8.280 nan 0.000 0.485 60 W N -0.268 120.985 121.300 -0.078 0.000 2.355 60 W HA -0.163 4.497 4.660 0.000 0.000 0.309 60 W C 2.862 179.325 176.519 -0.094 0.000 1.206 60 W CA 1.523 58.789 57.345 -0.130 0.000 1.284 60 W CB -0.687 28.770 29.460 -0.006 0.000 1.145 60 W HN 0.062 nan 8.180 nan 0.000 0.502 61 V N 0.660 120.692 119.914 0.196 0.000 2.250 61 V HA -0.318 3.802 4.120 0.000 0.000 0.250 61 V C 2.329 178.451 176.094 0.047 0.000 1.060 61 V CA 2.179 64.542 62.300 0.105 0.000 1.030 61 V CB -1.812 30.057 31.823 0.077 0.000 0.643 61 V HN 0.409 nan 8.190 nan 0.000 0.445 62 G N -1.339 107.465 108.800 0.007 0.000 2.498 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 62 G C 1.381 176.251 174.900 -0.049 0.000 1.119 62 G CA 0.507 45.594 45.100 -0.022 0.000 0.766 62 G HN 0.622 nan 8.290 nan 0.000 0.552 63 Q N -0.790 118.963 119.800 -0.078 0.000 2.360 63 Q HA 0.303 4.643 4.340 0.000 0.000 0.202 63 Q C 1.586 177.600 176.000 0.023 0.000 0.915 63 Q CA 0.370 56.122 55.803 -0.085 0.000 0.943 63 Q CB 0.626 29.221 28.738 -0.239 0.000 1.064 63 Q HN 0.480 nan 8.270 nan 0.000 0.511 64 G N 0.374 109.206 108.800 0.053 0.000 2.227 64 G HA2 -0.160 3.800 3.960 0.000 0.000 0.168 64 G HA3 -0.160 3.800 3.960 0.000 0.000 0.168 64 G C 0.168 175.120 174.900 0.086 0.000 1.006 64 G CA -0.303 44.836 45.100 0.065 0.000 0.684 64 G HN 0.417 nan 8.290 nan 0.000 0.489 65 A N 0.639 123.538 122.820 0.132 0.000 2.520 65 A HA 0.574 4.894 4.320 0.000 0.000 0.245 65 A C 0.638 178.252 177.584 0.050 0.000 1.072 65 A CA 1.358 53.460 52.037 0.108 0.000 0.761 65 A CB 0.231 19.341 19.000 0.183 0.000 1.004 65 A HN 0.705 nan 8.150 nan 0.000 0.499 66 T N 4.056 118.620 114.554 0.016 0.000 2.929 66 T HA 0.299 4.649 4.350 0.000 0.000 0.331 66 T C 0.186 174.879 174.700 -0.012 0.000 1.120 66 T CA -0.053 62.048 62.100 0.002 0.000 0.973 66 T CB -0.300 68.566 68.868 -0.005 0.000 1.036 66 T HN 0.551 nan 8.240 nan 0.000 0.502 67 I N 4.572 125.138 120.570 -0.008 0.000 2.741 67 I HA 0.102 4.272 4.170 0.000 0.000 0.288 67 I C 0.996 177.091 176.117 -0.037 0.000 1.192 67 I CA 0.408 61.695 61.300 -0.022 0.000 1.426 67 I CB 0.364 38.353 38.000 -0.018 0.000 1.367 67 I HN 0.616 nan 8.210 nan 0.000 0.563 68 S N 5.101 120.771 115.700 -0.050 0.000 2.617 68 S HA 0.114 4.584 4.470 0.000 0.000 0.255 68 S C 0.900 175.457 174.600 -0.072 0.000 1.318 68 S CA -0.054 58.111 58.200 -0.059 0.000 0.978 68 S CB 0.600 63.760 63.200 -0.067 0.000 0.961 68 S HN 0.716 nan 8.310 nan 0.000 0.582 69 D N 0.998 121.352 120.400 -0.077 0.000 2.083 69 D HA -0.078 4.562 4.640 0.000 0.000 0.199 69 D C 2.090 178.318 176.300 -0.121 0.000 0.980 69 D CA 1.361 55.309 54.000 -0.086 0.000 0.851 69 D CB -0.600 40.154 40.800 -0.076 0.000 0.997 69 D HN 0.585 nan 8.370 nan 0.000 0.449 70 R N 1.374 121.783 120.500 -0.152 0.000 2.133 70 R HA -0.160 4.180 4.340 0.000 0.000 0.245 70 R C 2.215 178.356 176.300 -0.266 0.000 1.137 70 R CA 1.634 57.599 56.100 -0.225 0.000 0.947 70 R CB -1.207 28.925 30.300 -0.279 0.000 0.865 70 R HN 0.184 nan 8.270 nan 0.000 0.437 71 V N 0.474 120.249 119.914 -0.231 0.000 2.287 71 V HA -0.201 3.919 4.120 0.000 0.000 0.248 71 V C 2.141 178.135 176.094 -0.166 0.000 1.053 71 V CA 2.392 64.562 62.300 -0.218 0.000 1.027 71 V CB -0.960 30.776 31.823 -0.145 0.000 0.646 71 V HN 0.540 nan 8.190 nan 0.000 0.447 72 A N 0.117 122.863 122.820 -0.123 0.000 1.873 72 A HA -0.187 4.133 4.320 0.000 0.000 0.218 72 A C 2.518 180.042 177.584 -0.100 0.000 1.193 72 A CA 2.790 54.773 52.037 -0.090 0.000 0.629 72 A CB -1.362 17.596 19.000 -0.070 0.000 0.826 72 A HN 0.986 nan 8.150 nan 0.000 0.447 73 A N -0.171 122.576 122.820 -0.122 0.000 1.903 73 A HA -0.178 4.142 4.320 0.000 0.000 0.219 73 A C 2.187 179.695 177.584 -0.127 0.000 1.191 73 A CA 1.793 53.760 52.037 -0.118 0.000 0.638 73 A CB -0.807 18.111 19.000 -0.137 0.000 0.823 73 A HN 0.537 nan 8.150 nan 0.000 0.451 74 L N -0.626 120.489 121.223 -0.180 0.000 2.013 74 L HA -0.253 4.087 4.340 0.000 0.000 0.212 74 L C 2.545 179.352 176.870 -0.106 0.000 1.073 74 L CA 1.706 56.441 54.840 -0.175 0.000 0.753 74 L CB -0.756 41.147 42.059 -0.260 0.000 0.890 74 L HN 0.420 nan 8.230 nan 0.000 0.432 75 I N -0.406 120.109 120.570 -0.092 0.000 2.208 75 I HA -0.295 3.875 4.170 0.000 0.000 0.245 75 I C 2.659 178.749 176.117 -0.045 0.000 1.097 75 I CA 1.316 62.581 61.300 -0.057 0.000 1.363 75 I CB -0.427 37.547 38.000 -0.044 0.000 1.051 75 I HN 0.273 nan 8.210 nan 0.000 0.413 76 K N 0.963 121.334 120.400 -0.050 0.000 2.031 76 K HA -0.124 4.196 4.320 0.000 0.000 0.205 76 K C 1.931 178.510 176.600 -0.036 0.000 1.049 76 K CA 1.288 57.552 56.287 -0.038 0.000 0.939 76 K CB -0.399 32.077 32.500 -0.040 0.000 0.717 76 K HN 0.419 nan 8.250 nan 0.000 0.438 77 E N 0.892 121.065 120.200 -0.045 0.000 2.097 77 E HA -0.140 4.210 4.350 0.000 0.000 0.196 77 E C 0.819 177.403 176.600 -0.028 0.000 1.000 77 E CA 0.654 57.032 56.400 -0.037 0.000 0.804 77 E CB -0.033 29.642 29.700 -0.043 0.000 0.740 77 E HN -0.033 nan 8.360 nan 0.000 0.454 78 V N 2.745 122.640 119.914 -0.032 0.000 2.432 78 V HA 0.040 4.160 4.120 0.000 0.000 0.271 78 V C -0.646 175.436 176.094 -0.020 0.000 1.046 78 V CA -0.861 61.425 62.300 -0.025 0.000 0.945 78 V CB 0.655 32.459 31.823 -0.031 0.000 0.992 78 V HN 0.174 nan 8.190 nan 0.000 0.471 79 N N 6.171 124.862 118.700 -0.013 0.000 2.142 79 N HA -0.077 4.663 4.740 0.000 0.000 0.282 79 N C 0.655 176.160 175.510 -0.008 0.000 1.342 79 N CA 0.424 53.468 53.050 -0.010 0.000 0.831 79 N CB 0.502 38.985 38.487 -0.006 0.000 1.083 79 N HN 0.697 nan 8.380 nan 0.000 0.492 80 K N 1.945 122.340 120.400 -0.008 0.000 2.313 80 K HA 0.152 4.472 4.320 0.000 0.000 0.197 80 K C 1.338 177.938 176.600 -0.000 0.000 1.061 80 K CA 0.364 56.648 56.287 -0.005 0.000 0.980 80 K CB 0.242 32.737 32.500 -0.008 0.000 0.888 80 K HN 0.509 nan 8.250 nan 0.000 0.502 81 A N 1.333 124.152 122.820 -0.001 0.000 2.016 81 A HA 0.203 4.523 4.320 0.000 0.000 0.217 81 A C 1.326 178.912 177.584 0.002 0.000 1.162 81 A CA 0.967 53.005 52.037 0.001 0.000 0.662 81 A CB -0.294 18.706 19.000 -0.000 0.000 0.812 81 A HN 0.327 nan 8.150 nan 0.000 0.450 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.039 52.037 0.003 0.000 0.836 82 A CB 0.000 19.001 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486