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 3cf5_1_T DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ 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 0.000 177.804 177.584 0.366 0.000 1.274 2 A CA 0.000 52.155 52.037 0.196 0.000 0.836 2 A CB 0.000 19.018 19.000 0.029 0.000 0.831 3 H N -1.226 117.844 119.070 -0.000 0.000 4.868 3 H HA 0.263 4.819 4.556 0.000 0.000 0.231 3 H C -1.000 174.328 175.328 -0.000 0.000 1.354 3 H CA 0.429 56.477 56.048 -0.000 0.000 0.727 3 H CB -0.388 29.374 29.762 -0.000 0.000 1.606 3 H HN 1.136 nan 8.280 nan 0.000 0.485 4 K N 0.646 120.926 120.400 -0.200 0.000 2.839 4 K HA 0.369 4.689 4.320 0.000 0.000 0.182 4 K C -1.316 175.273 176.600 -0.020 0.000 1.579 4 K CA -0.359 55.830 56.287 -0.165 0.000 0.669 4 K CB 0.167 32.635 32.500 -0.054 0.000 1.276 4 K HN 0.255 nan 8.250 nan 0.000 0.410 5 K N 0.435 120.860 120.400 0.043 0.000 1.757 5 K HA 0.583 4.903 4.320 0.000 0.000 0.294 5 K C -0.157 176.503 176.600 0.101 0.000 0.907 5 K CA -0.270 56.100 56.287 0.139 0.000 0.665 5 K CB 0.149 32.795 32.500 0.243 0.000 3.156 5 K HN 0.252 nan 8.250 nan 0.000 1.117 6 G N 0.603 109.480 108.800 0.128 0.000 2.588 6 G HA2 0.429 4.389 3.960 0.000 0.000 0.312 6 G HA3 0.429 4.389 3.960 0.000 0.000 0.312 6 G C 0.678 175.644 174.900 0.111 0.000 1.257 6 G CA -0.650 44.503 45.100 0.089 0.000 0.994 6 G HN 0.230 nan 8.290 nan 0.000 0.498 7 V N 2.927 122.916 119.914 0.126 0.000 2.308 7 V HA -0.280 3.840 4.120 0.000 0.000 0.252 7 V C 1.989 178.118 176.094 0.058 0.000 1.066 7 V CA 2.362 64.727 62.300 0.109 0.000 1.104 7 V CB -1.307 30.555 31.823 0.064 0.000 0.786 7 V HN 0.804 nan 8.190 nan 0.000 0.473 8 G N -1.265 107.558 108.800 0.038 0.000 2.454 8 G HA2 0.529 4.489 3.960 0.000 0.000 0.329 8 G HA3 0.529 4.489 3.960 0.000 0.000 0.329 8 G C -0.666 174.244 174.900 0.018 0.000 1.177 8 G CA -0.159 44.953 45.100 0.020 0.000 0.951 8 G HN 0.345 nan 8.290 nan 0.000 0.485 9 S N 0.815 116.520 115.700 0.009 0.000 2.481 9 S HA 0.332 4.802 4.470 0.000 0.000 0.276 9 S C 1.087 175.691 174.600 0.007 0.000 1.247 9 S CA -0.581 57.623 58.200 0.007 0.000 1.053 9 S CB 1.098 64.299 63.200 0.001 0.000 0.925 9 S HN 0.649 nan 8.310 nan 0.000 0.491 10 S N 3.108 118.813 115.700 0.008 0.000 2.873 10 S HA -0.011 4.459 4.470 0.000 0.000 0.248 10 S C 0.121 174.724 174.600 0.004 0.000 1.454 10 S CA -0.286 57.918 58.200 0.006 0.000 1.067 10 S CB -0.278 62.926 63.200 0.007 0.000 0.785 10 S HN 0.746 nan 8.310 nan 0.000 0.472 11 K N 1.740 122.141 120.400 0.003 0.000 4.889 11 K HA -0.212 4.108 4.320 0.000 0.000 0.283 11 K C -0.013 176.587 176.600 -0.000 0.000 0.677 11 K CA 0.376 56.663 56.287 0.001 0.000 0.756 11 K CB -1.468 31.032 32.500 0.001 0.000 2.093 11 K HN 0.320 nan 8.250 nan 0.000 0.371 12 N N 0.045 118.744 118.700 -0.001 0.000 2.909 12 N HA 0.506 5.246 4.740 0.000 0.000 0.326 12 N C 0.936 176.444 175.510 -0.003 0.000 1.368 12 N CA -0.110 52.939 53.050 -0.002 0.000 0.797 12 N CB 1.315 39.801 38.487 -0.001 0.000 1.150 12 N HN 0.460 nan 8.380 nan 0.000 0.550 13 G N -0.146 108.652 108.800 -0.004 0.000 4.636 13 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 13 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 13 G C -0.435 174.462 174.900 -0.006 0.000 0.829 13 G CA -0.370 44.727 45.100 -0.005 0.000 0.833 13 G HN 0.247 nan 8.290 nan 0.000 0.510 14 R N 1.640 122.137 120.500 -0.005 0.000 2.308 14 R HA 0.559 4.899 4.340 0.000 0.000 0.305 14 R C -0.199 176.098 176.300 -0.006 0.000 1.053 14 R CA 0.128 56.225 56.100 -0.005 0.000 0.957 14 R CB 0.011 30.309 30.300 -0.004 0.000 1.022 14 R HN 0.206 nan 8.270 nan 0.000 0.461 15 D N 0.625 121.021 120.400 -0.007 0.000 10.822 15 D HA -0.150 4.490 4.640 0.000 0.000 0.356 15 D C -0.808 175.486 176.300 -0.010 0.000 3.123 15 D CA 1.109 55.105 54.000 -0.008 0.000 2.621 15 D CB -0.553 40.244 40.800 -0.006 0.000 1.197 15 D HN 0.504 nan 8.370 nan 0.000 0.942 16 S N -0.416 115.276 115.700 -0.012 0.000 3.407 16 S HA 0.586 5.056 4.470 0.000 0.000 0.315 16 S C -1.802 172.788 174.600 -0.016 0.000 1.211 16 S CA -0.530 57.661 58.200 -0.015 0.000 1.148 16 S CB 0.997 64.184 63.200 -0.021 0.000 1.511 16 S HN 0.474 nan 8.310 nan 0.000 0.604 17 N N 0.979 119.665 118.700 -0.023 0.000 2.260 17 N HA 0.377 5.117 4.740 0.000 0.000 0.293 17 N C -2.330 173.155 175.510 -0.042 0.000 1.058 17 N CA -1.047 51.989 53.050 -0.024 0.000 0.824 17 N CB 1.618 40.094 38.487 -0.018 0.000 1.551 17 N HN 0.206 nan 8.380 nan 0.000 0.475 18 P HA -0.230 nan 4.420 nan 0.000 0.217 18 P C -0.496 176.719 177.300 -0.141 0.000 1.158 18 P CA 1.598 64.660 63.100 -0.063 0.000 0.887 18 P CB 0.074 31.768 31.700 -0.011 0.000 0.792 19 K N -3.541 116.804 120.400 -0.092 0.000 7.390 19 K HA -0.245 4.075 4.320 0.000 0.000 0.590 19 K C -1.052 175.369 176.600 -0.298 0.000 2.585 19 K CA 0.831 57.049 56.287 -0.115 0.000 2.008 19 K CB -1.476 30.966 32.500 -0.096 0.000 1.971 19 K HN 0.123 nan 8.250 nan 0.000 0.280 20 Y N 1.188 121.484 120.300 -0.005 0.000 3.246 20 Y HA 0.761 5.311 4.550 0.000 0.000 0.281 20 Y C 0.085 175.978 175.900 -0.011 0.000 1.948 20 Y CA -0.445 57.652 58.100 -0.005 0.000 1.035 20 Y CB 0.892 39.351 38.460 -0.002 0.000 1.620 20 Y HN 0.696 nan 8.280 nan 0.000 0.500 21 L N -0.873 120.506 121.223 0.259 0.000 0.606 21 L HA 0.275 4.615 4.340 0.000 0.000 0.356 21 L C -0.229 176.681 176.870 0.066 0.000 1.038 21 L CA 0.095 54.996 54.840 0.102 0.000 1.223 21 L CB -1.202 40.886 42.059 0.047 0.000 0.042 21 L HN 1.078 nan 8.230 nan 0.000 0.091 22 G N -0.043 108.754 108.800 -0.005 0.000 2.249 22 G HA2 0.328 4.288 3.960 0.000 0.000 0.089 22 G HA3 0.328 4.288 3.960 0.000 0.000 0.089 22 G C -1.502 173.305 174.900 -0.155 0.000 1.206 22 G CA 0.057 45.128 45.100 -0.049 0.000 1.190 22 G HN 1.126 nan 8.290 nan 0.000 0.454 23 V N 1.829 121.637 119.914 -0.177 0.000 2.509 23 V HA 0.458 4.578 4.120 0.000 0.000 0.289 23 V C 0.578 176.462 176.094 -0.351 0.000 1.026 23 V CA -0.727 61.346 62.300 -0.379 0.000 0.872 23 V CB 1.417 32.855 31.823 -0.642 0.000 1.017 23 V HN 0.625 nan 8.190 nan 0.000 0.436 24 K N 1.571 121.837 120.400 -0.223 0.000 2.116 24 K HA 0.158 4.478 4.320 0.000 0.000 0.203 24 K C 0.493 177.034 176.600 -0.099 0.000 1.052 24 K CA 0.885 57.112 56.287 -0.099 0.000 0.952 24 K CB 0.196 32.668 32.500 -0.046 0.000 0.729 24 K HN 0.372 nan 8.250 nan 0.000 0.446 25 K N 0.505 120.781 120.400 -0.206 0.000 2.397 25 K HA 0.338 4.658 4.320 0.000 0.000 0.253 25 K C -0.494 176.013 176.600 -0.155 0.000 0.932 25 K CA -0.601 55.647 56.287 -0.066 0.000 0.795 25 K CB 1.237 33.752 32.500 0.025 0.000 1.159 25 K HN -0.201 nan 8.250 nan 0.000 0.424 26 F N -0.307 119.760 119.950 0.195 0.000 2.411 26 F HA 0.372 4.899 4.527 0.000 0.000 0.324 26 F C 1.637 177.681 175.800 0.407 0.000 1.086 26 F CA -0.663 57.478 58.000 0.235 0.000 1.028 26 F CB 0.627 39.651 39.000 0.040 0.000 1.284 26 F HN 0.601 nan 8.300 nan 0.000 0.501 27 G N 0.242 109.411 108.800 0.614 0.000 2.151 27 G HA2 0.350 4.310 3.960 0.000 0.000 0.269 27 G HA3 0.350 4.310 3.960 0.000 0.000 0.269 27 G C 0.766 175.852 174.900 0.309 0.000 1.069 27 G CA 0.352 45.794 45.100 0.570 0.000 1.080 27 G HN 1.392 nan 8.290 nan 0.000 0.405 28 G N 1.866 110.805 108.800 0.231 0.000 2.141 28 G HA2 -0.193 3.767 3.960 0.000 0.000 0.195 28 G HA3 -0.193 3.767 3.960 0.000 0.000 0.195 28 G C -0.037 174.939 174.900 0.126 0.000 1.012 28 G CA 0.029 45.215 45.100 0.145 0.000 0.696 28 G HN 0.751 nan 8.290 nan 0.000 0.508 29 E N 0.125 120.409 120.200 0.139 0.000 2.133 29 E HA 0.422 4.772 4.350 0.000 0.000 0.274 29 E C 0.537 177.184 176.600 0.077 0.000 0.930 29 E CA -0.911 55.558 56.400 0.115 0.000 0.770 29 E CB 2.073 31.864 29.700 0.151 0.000 1.104 29 E HN 0.092 nan 8.360 nan 0.000 0.403 30 V N 5.543 125.492 119.914 0.060 0.000 2.456 30 V HA -0.086 4.034 4.120 0.000 0.000 0.247 30 V C 0.979 177.097 176.094 0.040 0.000 1.056 30 V CA 0.147 62.473 62.300 0.043 0.000 1.203 30 V CB -1.453 30.391 31.823 0.035 0.000 1.185 30 V HN 0.445 nan 8.190 nan 0.000 0.477 31 V N 2.828 122.764 119.914 0.036 0.000 3.994 31 V HA 0.332 4.452 4.120 0.000 0.000 0.269 31 V C 0.338 176.450 176.094 0.030 0.000 0.932 31 V CA -0.187 62.134 62.300 0.034 0.000 0.938 31 V CB 0.070 31.908 31.823 0.024 0.000 1.214 31 V HN 0.747 nan 8.190 nan 0.000 0.423 32 K N -1.846 118.573 120.400 0.032 0.000 2.617 32 K HA 0.635 4.955 4.320 0.000 0.000 0.293 32 K C -1.106 175.516 176.600 0.036 0.000 1.034 32 K CA -0.403 55.901 56.287 0.029 0.000 0.884 32 K CB 1.860 34.375 32.500 0.024 0.000 1.541 32 K HN 1.074 nan 8.250 nan 0.000 0.409 33 A N 0.884 123.722 122.820 0.029 0.000 2.505 33 A HA 0.447 4.767 4.320 0.000 0.000 0.271 33 A C 0.988 178.589 177.584 0.028 0.000 1.112 33 A CA 1.447 53.504 52.037 0.033 0.000 0.781 33 A CB -1.195 17.817 19.000 0.019 0.000 1.059 33 A HN 1.021 nan 8.150 nan 0.000 0.508 34 G N 2.561 111.391 108.800 0.051 0.000 2.284 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 34 G C 0.380 175.310 174.900 0.050 0.000 1.009 34 G CA -0.017 45.094 45.100 0.018 0.000 0.625 34 G HN 0.769 nan 8.290 nan 0.000 0.501 35 N N 1.054 119.788 118.700 0.057 0.000 2.294 35 N HA 0.175 4.915 4.740 0.000 0.000 0.248 35 N C 0.534 176.100 175.510 0.093 0.000 1.242 35 N CA 0.704 53.787 53.050 0.056 0.000 0.848 35 N CB 0.300 38.816 38.487 0.048 0.000 1.084 35 N HN 0.485 nan 8.380 nan 0.000 0.457 36 I N 2.523 123.135 120.570 0.070 0.000 2.385 36 I HA 0.075 4.245 4.170 0.000 0.000 0.294 36 I C 0.748 176.885 176.117 0.033 0.000 0.988 36 I CA -0.478 60.873 61.300 0.085 0.000 1.265 36 I CB 1.098 39.137 38.000 0.064 0.000 1.388 36 I HN 0.327 nan 8.210 nan 0.000 0.480 37 L N 6.708 127.938 121.223 0.013 0.000 2.672 37 L HA 0.347 4.687 4.340 0.000 0.000 0.236 37 L C -0.090 176.731 176.870 -0.083 0.000 1.092 37 L CA 0.272 55.091 54.840 -0.035 0.000 0.887 37 L CB 0.437 42.467 42.059 -0.047 0.000 1.168 37 L HN 0.307 nan 8.230 nan 0.000 0.502 38 V N 0.759 120.632 119.914 -0.069 0.000 2.775 38 V HA 0.360 4.480 4.120 0.000 0.000 0.295 38 V C -1.017 175.039 176.094 -0.064 0.000 1.226 38 V CA -0.726 61.504 62.300 -0.117 0.000 0.934 38 V CB 2.531 34.254 31.823 -0.166 0.000 1.056 38 V HN 0.044 nan 8.190 nan 0.000 0.436 39 R N 4.767 125.228 120.500 -0.066 0.000 2.215 39 R HA 0.542 4.882 4.340 0.000 0.000 0.336 39 R C -0.132 176.147 176.300 -0.035 0.000 0.996 39 R CA -0.283 55.805 56.100 -0.020 0.000 0.847 39 R CB 1.672 31.971 30.300 -0.002 0.000 1.127 39 R HN 0.911 nan 8.270 nan 0.000 0.465 40 Q N 1.047 120.840 119.800 -0.012 0.000 2.873 40 Q HA 0.559 4.899 4.340 0.000 0.000 0.297 40 Q C 0.065 176.034 176.000 -0.052 0.000 1.064 40 Q CA -1.036 54.751 55.803 -0.026 0.000 0.816 40 Q CB 1.413 30.154 28.738 0.005 0.000 1.481 40 Q HN 0.028 nan 8.270 nan 0.000 0.488 41 R N -0.128 120.308 120.500 -0.107 0.000 2.013 41 R HA 0.351 4.691 4.340 0.000 0.000 0.198 41 R C 1.230 177.193 176.300 -0.561 0.000 1.407 41 R CA 1.130 57.088 56.100 -0.237 0.000 1.140 41 R CB -1.007 29.209 30.300 -0.140 0.000 1.011 41 R HN 0.798 nan 8.270 nan 0.000 0.472 42 G N -0.295 108.313 108.800 -0.319 0.000 3.086 42 G HA2 0.080 4.040 3.960 0.000 0.000 0.159 42 G HA3 0.080 4.040 3.960 0.000 0.000 0.159 42 G C -0.499 174.448 174.900 0.078 0.000 1.654 42 G CA 0.129 45.075 45.100 -0.258 0.000 1.078 42 G HN 0.252 nan 8.290 nan 0.000 0.558 43 T N 0.446 115.107 114.554 0.178 0.000 3.278 43 T HA 0.249 4.599 4.350 0.000 0.000 0.246 43 T C 1.313 176.064 174.700 0.085 0.000 1.281 43 T CA -0.391 61.819 62.100 0.182 0.000 1.281 43 T CB 0.863 69.806 68.868 0.125 0.000 1.064 43 T HN 0.503 nan 8.240 nan 0.000 0.628 44 K N 1.185 121.658 120.400 0.122 0.000 2.015 44 K HA -0.088 4.232 4.320 0.000 0.000 0.216 44 K C -0.257 176.461 176.600 0.196 0.000 1.052 44 K CA 1.429 57.825 56.287 0.182 0.000 0.937 44 K CB 0.056 32.733 32.500 0.294 0.000 0.719 44 K HN 0.275 nan 8.250 nan 0.000 0.446 45 F N 1.368 121.269 119.950 -0.081 0.000 2.427 45 F HA 0.349 4.876 4.527 0.000 0.000 0.346 45 F C -0.405 175.289 175.800 -0.176 0.000 1.120 45 F CA -0.775 57.145 58.000 -0.132 0.000 1.033 45 F CB 1.736 40.719 39.000 -0.029 0.000 1.126 45 F HN -0.179 nan 8.300 nan 0.000 0.462 46 K N 2.316 122.541 120.400 -0.291 0.000 2.183 46 K HA 0.648 4.968 4.320 0.000 0.000 0.274 46 K C -0.197 176.399 176.600 -0.006 0.000 1.009 46 K CA -0.889 55.261 56.287 -0.229 0.000 0.888 46 K CB 1.373 33.600 32.500 -0.454 0.000 1.078 46 K HN 0.701 nan 8.250 nan 0.000 0.459 47 A N 3.023 125.870 122.820 0.046 0.000 2.558 47 A HA 0.033 4.353 4.320 0.000 0.000 0.262 47 A C 0.873 178.559 177.584 0.171 0.000 1.049 47 A CA 0.740 52.801 52.037 0.040 0.000 0.804 47 A CB -0.707 18.268 19.000 -0.041 0.000 0.957 47 A HN 0.903 nan 8.150 nan 0.000 0.520 48 G N 1.141 110.025 108.800 0.141 0.000 2.803 48 G HA2 0.350 4.310 3.960 0.000 0.000 0.177 48 G HA3 0.350 4.310 3.960 0.000 0.000 0.177 48 G C 0.295 175.191 174.900 -0.008 0.000 1.629 48 G CA 0.040 45.215 45.100 0.125 0.000 1.077 48 G HN 0.889 nan 8.290 nan 0.000 0.556 49 Q N -0.142 119.630 119.800 -0.047 0.000 2.368 49 Q HA 0.462 4.802 4.340 0.000 0.000 0.256 49 Q C 0.509 176.479 176.000 -0.051 0.000 0.980 49 Q CA 0.283 56.052 55.803 -0.058 0.000 0.887 49 Q CB 0.497 29.194 28.738 -0.069 0.000 1.221 49 Q HN 1.115 nan 8.270 nan 0.000 0.458 50 G N 2.423 111.195 108.800 -0.046 0.000 2.176 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 50 G C -0.340 174.529 174.900 -0.052 0.000 0.986 50 G CA 0.008 45.086 45.100 -0.036 0.000 0.643 50 G HN 0.544 nan 8.290 nan 0.000 0.522 51 V N 1.639 121.496 119.914 -0.094 0.000 2.293 51 V HA 0.703 4.823 4.120 0.000 0.000 0.275 51 V C 1.129 177.025 176.094 -0.330 0.000 1.021 51 V CA -0.328 61.866 62.300 -0.178 0.000 0.815 51 V CB 0.971 32.699 31.823 -0.158 0.000 1.025 51 V HN 0.719 nan 8.190 nan 0.000 0.448 52 G N 4.121 112.595 108.800 -0.543 0.000 2.483 52 G HA2 0.456 4.416 3.960 0.000 0.000 0.248 52 G HA3 0.456 4.416 3.960 0.000 0.000 0.248 52 G C -0.419 173.495 174.900 -1.643 0.000 1.248 52 G CA -0.412 44.144 45.100 -0.907 0.000 0.838 52 G HN 0.652 nan 8.290 nan 0.000 0.566 53 M N 3.310 122.406 119.600 -0.839 0.000 2.085 53 M HA 0.447 4.927 4.480 0.000 0.000 0.309 53 M C 0.786 177.075 176.300 -0.018 0.000 0.947 53 M CA -0.587 54.440 55.300 -0.455 0.000 0.918 53 M CB 0.817 33.288 32.600 -0.214 0.000 1.504 53 M HN 0.662 nan 8.290 nan 0.000 0.420 54 G N 3.069 112.038 108.800 0.282 0.000 2.680 54 G HA2 -0.044 3.916 3.960 0.000 0.000 0.274 54 G HA3 -0.044 3.916 3.960 0.000 0.000 0.274 54 G C 0.394 175.378 174.900 0.139 0.000 1.292 54 G CA -0.247 45.069 45.100 0.359 0.000 1.007 54 G HN 0.939 nan 8.290 nan 0.000 0.578 55 R N -0.362 120.206 120.500 0.113 0.000 2.148 55 R HA -0.045 4.295 4.340 0.000 0.000 0.223 55 R C 1.085 177.448 176.300 0.105 0.000 1.088 55 R CA 1.454 57.593 56.100 0.065 0.000 0.985 55 R CB -0.068 30.269 30.300 0.062 0.000 0.880 55 R HN 0.732 nan 8.270 nan 0.000 0.451 56 D N -1.018 119.484 120.400 0.169 0.000 2.722 56 D HA -0.015 4.625 4.640 0.000 0.000 0.239 56 D C -0.654 175.898 176.300 0.419 0.000 1.249 56 D CA -0.367 53.806 54.000 0.289 0.000 0.830 56 D CB -0.118 40.772 40.800 0.149 0.000 1.025 56 D HN 0.261 nan 8.370 nan 0.000 0.486 57 H N -1.532 117.559 119.070 0.034 0.000 3.179 57 H HA -0.183 4.373 4.556 0.000 0.000 0.250 57 H C 0.218 175.555 175.328 0.015 0.000 1.142 57 H CA 1.067 57.127 56.048 0.020 0.000 1.165 57 H CB -2.584 27.188 29.762 0.017 0.000 1.253 57 H HN 0.260 nan 8.280 nan 0.000 0.325 58 T N 0.620 115.265 114.554 0.151 0.000 2.680 58 T HA 0.419 4.769 4.350 0.000 0.000 0.314 58 T C 0.976 175.705 174.700 0.048 0.000 1.045 58 T CA -0.005 62.160 62.100 0.108 0.000 1.025 58 T CB 0.999 69.956 68.868 0.149 0.000 1.000 58 T HN 0.204 nan 8.240 nan 0.000 0.535 59 L N 1.884 123.115 121.223 0.013 0.000 2.476 59 L HA 0.555 4.895 4.340 0.000 0.000 0.269 59 L C -0.990 175.830 176.870 -0.084 0.000 0.965 59 L CA -0.896 53.859 54.840 -0.141 0.000 0.845 59 L CB 1.133 43.131 42.059 -0.103 0.000 1.259 59 L HN 0.701 nan 8.230 nan 0.000 0.403 60 F N 1.410 121.354 119.950 -0.010 0.000 2.654 60 F HA 0.953 5.480 4.527 0.000 0.000 0.334 60 F C -0.174 175.615 175.800 -0.017 0.000 1.078 60 F CA -1.256 56.735 58.000 -0.016 0.000 0.986 60 F CB 1.414 40.406 39.000 -0.012 0.000 1.362 60 F HN 0.328 nan 8.300 nan 0.000 0.498 61 A N 1.698 124.668 122.820 0.250 0.000 2.288 61 A HA 0.596 4.916 4.320 0.000 0.000 0.320 61 A C 0.380 178.101 177.584 0.228 0.000 1.217 61 A CA -0.605 51.517 52.037 0.143 0.000 0.840 61 A CB 0.556 19.599 19.000 0.072 0.000 1.179 61 A HN 0.806 nan 8.150 nan 0.000 0.504 62 L N 1.812 123.141 121.223 0.178 0.000 2.095 62 L HA 0.012 4.352 4.340 0.000 0.000 0.204 62 L C 1.742 178.662 176.870 0.083 0.000 1.080 62 L CA 2.011 56.946 54.840 0.159 0.000 0.759 62 L CB -1.918 40.213 42.059 0.121 0.000 0.914 62 L HN 0.845 nan 8.230 nan 0.000 0.439 63 S N -1.543 114.190 115.700 0.055 0.000 2.721 63 S HA 0.504 4.974 4.470 0.000 0.000 0.296 63 S C -0.272 174.346 174.600 0.029 0.000 1.093 63 S CA -0.801 57.419 58.200 0.033 0.000 0.959 63 S CB 1.476 64.688 63.200 0.020 0.000 1.301 63 S HN 0.098 nan 8.310 nan 0.000 0.550 64 D N -0.887 119.525 120.400 0.020 0.000 2.509 64 D HA 0.795 5.435 4.640 0.000 0.000 0.275 64 D C 0.840 177.147 176.300 0.012 0.000 1.189 64 D CA 0.495 54.506 54.000 0.018 0.000 1.098 64 D CB -0.287 40.523 40.800 0.016 0.000 1.177 64 D HN 1.012 nan 8.370 nan 0.000 0.599 65 G N -0.780 108.027 108.800 0.013 0.000 2.416 65 G HA2 -0.079 3.881 3.960 0.000 0.000 0.203 65 G HA3 -0.079 3.881 3.960 0.000 0.000 0.203 65 G C -1.079 173.829 174.900 0.013 0.000 1.227 65 G CA -0.507 44.599 45.100 0.010 0.000 1.041 65 G HN 0.508 nan 8.290 nan 0.000 0.546 66 K N -0.388 120.018 120.400 0.009 0.000 2.259 66 K HA 0.661 4.981 4.320 0.000 0.000 0.252 66 K C -0.065 176.535 176.600 0.000 0.000 0.936 66 K CA -0.717 55.580 56.287 0.017 0.000 0.810 66 K CB 2.062 34.576 32.500 0.024 0.000 1.143 66 K HN 0.495 nan 8.250 nan 0.000 0.427 67 V N 3.481 123.400 119.914 0.009 0.000 2.583 67 V HA 0.227 4.347 4.120 0.000 0.000 0.287 67 V C -0.236 175.829 176.094 -0.047 0.000 1.051 67 V CA -0.458 61.814 62.300 -0.047 0.000 1.010 67 V CB 1.428 33.243 31.823 -0.014 0.000 0.988 67 V HN 0.463 nan 8.190 nan 0.000 0.478 68 V N 5.284 125.095 119.914 -0.172 0.000 2.638 68 V HA 0.510 4.630 4.120 0.000 0.000 0.306 68 V C -0.882 175.056 176.094 -0.259 0.000 1.052 68 V CA -0.555 61.683 62.300 -0.103 0.000 0.885 68 V CB 1.891 33.687 31.823 -0.045 0.000 0.999 68 V HN 0.665 nan 8.190 nan 0.000 0.424 69 F N 5.083 125.089 119.950 0.094 0.000 2.443 69 F HA 0.715 5.242 4.527 0.000 0.000 0.335 69 F C 0.090 175.945 175.800 0.091 0.000 1.104 69 F CA -0.489 57.581 58.000 0.118 0.000 1.013 69 F CB 1.654 40.744 39.000 0.151 0.000 1.136 69 F HN 0.209 nan 8.300 nan 0.000 0.470 70 I N 3.682 124.398 120.570 0.244 0.000 2.534 70 I HA 0.276 4.446 4.170 0.000 0.000 0.288 70 I C -1.094 175.108 176.117 0.141 0.000 1.077 70 I CA -0.693 60.714 61.300 0.179 0.000 1.051 70 I CB 2.051 40.148 38.000 0.162 0.000 1.234 70 I HN 0.523 nan 8.210 nan 0.000 0.425 71 N N 6.820 125.569 118.700 0.080 0.000 2.504 71 N HA 0.312 5.052 4.740 0.000 0.000 0.280 71 N C -1.444 174.083 175.510 0.028 0.000 1.052 71 N CA -0.601 52.444 53.050 -0.009 0.000 0.887 71 N CB 1.866 40.314 38.487 -0.065 0.000 1.323 71 N HN 0.554 nan 8.380 nan 0.000 0.509 72 K N 1.472 121.904 120.400 0.054 0.000 2.183 72 K HA 0.286 4.606 4.320 0.000 0.000 0.274 72 K C 0.797 177.408 176.600 0.018 0.000 1.009 72 K CA -0.389 55.928 56.287 0.050 0.000 0.888 72 K CB 0.956 33.506 32.500 0.082 0.000 1.078 72 K HN 0.747 nan 8.250 nan 0.000 0.459 73 G N 3.812 112.618 108.800 0.011 0.000 2.485 73 G HA2 -0.353 3.607 3.960 0.000 0.000 0.315 73 G HA3 -0.353 3.607 3.960 0.000 0.000 0.315 73 G C 0.212 175.104 174.900 -0.014 0.000 0.914 73 G CA 1.268 46.368 45.100 0.001 0.000 0.889 73 G HN 0.763 nan 8.290 nan 0.000 0.512 74 K N -2.987 117.393 120.400 -0.033 0.000 5.819 74 K HA -0.243 4.077 4.320 0.000 0.000 0.277 74 K C 2.148 178.698 176.600 -0.085 0.000 1.628 74 K CA 1.913 58.164 56.287 -0.061 0.000 0.771 74 K CB -1.804 30.675 32.500 -0.035 0.000 0.815 74 K HN 1.638 nan 8.250 nan 0.000 0.531 75 G N 0.781 109.538 108.800 -0.071 0.000 3.410 75 G HA2 -0.369 3.591 3.960 0.000 0.000 0.391 75 G HA3 -0.369 3.591 3.960 0.000 0.000 0.391 75 G C 0.476 175.295 174.900 -0.136 0.000 2.137 75 G CA 2.941 47.997 45.100 -0.074 0.000 2.420 75 G HN 1.528 nan 8.290 nan 0.000 0.917 76 A N 0.642 123.377 122.820 -0.141 0.000 2.271 76 A HA 0.778 5.098 4.320 0.000 0.000 0.317 76 A C 0.341 177.666 177.584 -0.432 0.000 1.245 76 A CA -0.408 51.467 52.037 -0.269 0.000 0.857 76 A CB 0.832 19.832 19.000 0.001 0.000 1.175 76 A HN 0.485 nan 8.150 nan 0.000 0.512 77 R N 1.309 121.285 120.500 -0.873 0.000 2.807 77 R HA 0.752 5.092 4.340 0.000 0.000 0.276 77 R C -1.799 173.807 176.300 -1.156 0.000 0.979 77 R CA -0.415 55.182 56.100 -0.838 0.000 0.928 77 R CB 1.814 31.405 30.300 -1.182 0.000 1.191 77 R HN 0.609 nan 8.270 nan 0.000 0.471 78 F N 0.888 120.753 119.950 -0.143 0.000 2.619 78 F HA 0.528 5.055 4.527 0.000 0.000 0.308 78 F C -0.084 175.672 175.800 -0.073 0.000 1.097 78 F CA -0.850 57.110 58.000 -0.066 0.000 0.953 78 F CB 1.717 40.674 39.000 -0.072 0.000 1.287 78 F HN 0.181 nan 8.300 nan 0.000 0.446 79 I N 1.980 122.579 120.570 0.047 0.000 2.362 79 I HA 0.476 4.646 4.170 0.000 0.000 0.289 79 I C -0.368 175.661 176.117 -0.146 0.000 0.994 79 I CA -0.200 60.950 61.300 -0.251 0.000 1.158 79 I CB 1.639 39.420 38.000 -0.365 0.000 1.315 79 I HN 0.529 nan 8.210 nan 0.000 0.451 80 S N 6.360 121.962 115.700 -0.163 0.000 2.786 80 S HA 0.683 5.153 4.470 0.000 0.000 0.307 80 S C -0.157 174.378 174.600 -0.108 0.000 1.121 80 S CA -0.636 57.504 58.200 -0.100 0.000 0.975 80 S CB 1.965 65.125 63.200 -0.067 0.000 1.220 80 S HN 0.444 nan 8.310 nan 0.000 0.550 81 I N 1.389 121.918 120.570 -0.068 0.000 2.714 81 I HA 0.245 4.415 4.170 0.000 0.000 0.276 81 I C -0.499 175.601 176.117 -0.029 0.000 1.196 81 I CA -0.015 61.256 61.300 -0.048 0.000 1.068 81 I CB 1.012 38.989 38.000 -0.038 0.000 1.291 81 I HN 0.565 nan 8.210 nan 0.000 0.530 82 E N 4.292 124.478 120.200 -0.023 0.000 2.222 82 E HA 0.285 4.635 4.350 0.000 0.000 0.312 82 E C 0.840 177.437 176.600 -0.004 0.000 1.263 82 E CA -0.350 56.042 56.400 -0.012 0.000 1.356 82 E CB 0.399 30.095 29.700 -0.006 0.000 1.180 82 E HN 0.697 nan 8.360 nan 0.000 0.494 83 A N 1.612 124.429 122.820 -0.005 0.000 2.639 83 A HA 0.044 4.364 4.320 0.000 0.000 0.229 83 A C 1.148 178.735 177.584 0.004 0.000 1.062 83 A CA 0.895 52.932 52.037 0.001 0.000 0.761 83 A CB 0.325 19.325 19.000 0.001 0.000 0.988 83 A HN 0.608 nan 8.150 nan 0.000 0.510 84 A N 0.509 123.334 122.820 0.008 0.000 2.478 84 A HA 0.378 4.698 4.320 0.000 0.000 0.210 84 A C 1.006 178.595 177.584 0.007 0.000 1.728 84 A CA 1.343 53.385 52.037 0.009 0.000 0.622 84 A CB -0.781 18.226 19.000 0.012 0.000 1.231 84 A HN 1.174 nan 8.150 nan 0.000 0.497 85 Q N 0.000 119.804 119.800 0.007 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 85 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481