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 2alg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MITcGQVSSS LAPcIPYVRG GGAVPPAccN GIRNVNNLAR TTPDRQAAcN DATA SEQUENCE cLKQLSASVP GVNPNNAAAL PGKcGVSIPY KISASTNcAT VK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 I N -0.042 120.527 120.570 -0.002 0.000 2.865 1 I HA 0.958 5.128 4.170 -0.000 0.000 0.302 1 I C -0.533 175.582 176.117 -0.002 0.000 1.140 1 I CA -0.657 60.642 61.300 -0.002 0.000 1.021 1 I CB 2.498 40.497 38.000 -0.001 0.000 1.233 1 I HN 0.791 nan 8.210 nan 0.000 0.427 2 T N -0.382 114.171 114.554 -0.001 0.000 2.940 2 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 2 T C 0.617 175.317 174.700 -0.001 0.000 1.033 2 T CA -0.633 61.466 62.100 -0.002 0.000 1.033 2 T CB 1.520 70.388 68.868 -0.001 0.000 1.079 2 T HN 0.804 nan 8.240 nan 0.000 0.496 3 c N 1.283 119.882 118.600 -0.002 0.000 2.432 3 c HA 0.182 4.752 4.570 -0.000 0.000 0.282 3 c C 2.901 176.991 174.090 0.001 0.000 1.388 3 c CA 0.827 57.155 56.329 -0.001 0.000 1.777 3 c CB -1.693 40.816 42.510 -0.001 0.000 1.882 3 c HN 1.080 nan 8.230 nan 0.000 0.520 4 G N -0.208 108.592 108.800 0.001 0.000 2.402 4 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 4 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 4 G C 1.565 176.466 174.900 0.002 0.000 1.162 4 G CA 0.452 45.553 45.100 0.002 0.000 0.777 4 G HN 0.631 nan 8.290 nan 0.000 0.539 5 Q N -0.242 119.559 119.800 0.002 0.000 2.050 5 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 5 Q C 2.865 178.867 176.000 0.003 0.000 0.980 5 Q CA 1.446 57.251 55.803 0.002 0.000 0.840 5 Q CB -0.245 28.494 28.738 0.002 0.000 0.898 5 Q HN 0.375 nan 8.270 nan 0.000 0.424 6 V N 0.188 120.104 119.914 0.003 0.000 2.343 6 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 6 V C 2.315 178.413 176.094 0.006 0.000 1.051 6 V CA 1.913 64.215 62.300 0.005 0.000 1.036 6 V CB -0.656 31.169 31.823 0.003 0.000 0.654 6 V HN 0.350 nan 8.190 nan 0.000 0.451 7 S N -0.288 115.415 115.700 0.005 0.000 2.356 7 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 7 S C 2.254 176.859 174.600 0.007 0.000 1.032 7 S CA 2.135 60.339 58.200 0.007 0.000 1.005 7 S CB -0.326 62.877 63.200 0.005 0.000 0.867 7 S HN 0.621 nan 8.310 nan 0.000 0.449 8 S N 1.013 116.716 115.700 0.006 0.000 2.382 8 S HA -0.053 4.416 4.470 -0.000 0.000 0.228 8 S C 2.161 176.764 174.600 0.006 0.000 1.027 8 S CA 1.432 59.636 58.200 0.006 0.000 0.991 8 S CB -0.441 62.762 63.200 0.004 0.000 0.823 8 S HN 0.605 nan 8.310 nan 0.000 0.469 9 S N 1.556 117.260 115.700 0.006 0.000 2.371 9 S HA 0.130 4.600 4.470 -0.000 0.000 0.224 9 S C 1.661 176.266 174.600 0.008 0.000 1.029 9 S CA 0.849 59.053 58.200 0.006 0.000 0.978 9 S CB -0.252 62.951 63.200 0.006 0.000 0.833 9 S HN 0.389 nan 8.310 nan 0.000 0.466 10 L N 1.047 122.276 121.223 0.011 0.000 2.529 10 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 10 L C 2.522 179.404 176.870 0.020 0.000 1.113 10 L CA 0.336 55.185 54.840 0.016 0.000 0.861 10 L CB -0.618 41.452 42.059 0.018 0.000 1.012 10 L HN 0.258 nan 8.230 nan 0.000 0.461 11 A N 1.466 124.296 122.820 0.016 0.000 1.958 11 A HA -0.159 4.160 4.320 -0.000 0.000 0.221 11 A C -0.134 177.464 177.584 0.023 0.000 1.178 11 A CA 1.777 53.825 52.037 0.018 0.000 0.642 11 A CB -1.662 17.346 19.000 0.013 0.000 0.816 11 A HN 0.282 nan 8.150 nan 0.000 0.453 12 P HA -0.048 nan 4.420 nan 0.000 0.225 12 P C 1.007 178.329 177.300 0.037 0.000 1.148 12 P CA 0.860 63.974 63.100 0.023 0.000 0.779 12 P CB -0.253 31.454 31.700 0.013 0.000 0.780 13 c N -1.666 116.960 118.600 0.043 0.000 2.514 13 c HA 0.067 4.637 4.570 -0.000 0.000 0.271 13 c C 2.446 176.597 174.090 0.102 0.000 1.399 13 c CA -0.133 56.240 56.329 0.074 0.000 1.765 13 c CB -1.448 41.100 42.510 0.064 0.000 1.893 13 c HN 0.183 nan 8.230 nan 0.000 0.531 14 I N 3.023 123.632 120.570 0.066 0.000 2.087 14 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 14 I C 0.209 176.360 176.117 0.056 0.000 1.054 14 I CA 2.000 63.331 61.300 0.052 0.000 1.311 14 I CB -2.559 35.460 38.000 0.032 0.000 1.024 14 I HN 0.227 nan 8.210 nan 0.000 0.402 15 P HA -0.245 nan 4.420 nan 0.000 0.217 15 P C 1.859 179.199 177.300 0.065 0.000 1.148 15 P CA 1.802 64.933 63.100 0.053 0.000 0.828 15 P CB -0.311 31.423 31.700 0.056 0.000 0.783 16 Y N 1.913 122.215 120.300 0.003 0.000 2.220 16 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 16 Y C 2.298 178.200 175.900 0.003 0.000 1.129 16 Y CA 1.359 59.461 58.100 0.003 0.000 1.161 16 Y CB -0.903 37.559 38.460 0.003 0.000 0.997 16 Y HN -0.194 nan 8.280 nan 0.000 0.522 17 V N -0.990 118.939 119.914 0.026 0.000 2.515 17 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 17 V C 2.112 178.140 176.094 -0.111 0.000 1.058 17 V CA 1.975 64.246 62.300 -0.048 0.000 1.064 17 V CB -0.688 31.162 31.823 0.046 0.000 0.675 17 V HN 0.312 nan 8.190 nan 0.000 0.461 18 R N 1.040 121.493 120.500 -0.079 0.000 2.080 18 R HA 0.214 4.554 4.340 -0.000 0.000 0.222 18 R C 2.124 178.363 176.300 -0.102 0.000 1.107 18 R CA 1.162 57.220 56.100 -0.070 0.000 0.980 18 R CB -0.327 29.953 30.300 -0.033 0.000 0.879 18 R HN 0.607 nan 8.270 nan 0.000 0.439 19 G N -0.602 108.122 108.800 -0.127 0.000 3.528 19 G HA2 0.375 4.335 3.960 -0.000 0.000 0.266 19 G HA3 0.375 4.335 3.960 -0.000 0.000 0.266 19 G C 0.462 175.246 174.900 -0.192 0.000 1.004 19 G CA 0.192 45.217 45.100 -0.124 0.000 0.853 19 G HN 0.511 nan 8.290 nan 0.000 0.501 20 G N 0.060 108.612 108.800 -0.414 0.000 2.575 20 G HA2 0.264 4.224 3.960 -0.000 0.000 0.267 20 G HA3 0.264 4.224 3.960 -0.000 0.000 0.267 20 G C 1.150 175.971 174.900 -0.130 0.000 1.264 20 G CA 0.961 45.688 45.100 -0.623 0.000 0.935 20 G HN 2.133 nan 8.290 nan 0.000 0.568 21 G N -0.880 107.956 108.800 0.061 0.000 2.552 21 G HA2 0.312 4.272 3.960 -0.000 0.000 0.267 21 G HA3 0.312 4.272 3.960 -0.000 0.000 0.267 21 G C 0.950 176.008 174.900 0.263 0.000 1.174 21 G CA 2.106 47.294 45.100 0.147 0.000 0.955 21 G HN 2.715 nan 8.290 nan 0.000 0.546 22 A N -0.100 122.833 122.820 0.188 0.000 2.401 22 A HA 0.650 4.970 4.320 -0.000 0.000 0.259 22 A C 0.474 178.125 177.584 0.113 0.000 1.103 22 A CA 0.743 52.852 52.037 0.120 0.000 0.789 22 A CB 1.092 20.133 19.000 0.068 0.000 1.035 22 A HN 2.277 nan 8.150 nan 0.000 0.491 23 V N 4.201 124.076 119.914 -0.066 0.000 2.313 23 V HA 0.561 4.681 4.120 -0.000 0.000 0.278 23 V C -2.575 173.457 176.094 -0.104 0.000 1.017 23 V CA -1.985 60.182 62.300 -0.223 0.000 0.823 23 V CB 0.824 32.344 31.823 -0.505 0.000 1.010 23 V HN 0.771 nan 8.190 nan 0.000 0.443 24 P HA 0.323 nan 4.420 nan 0.000 0.269 24 P C -2.261 175.017 177.300 -0.037 0.000 1.209 24 P CA -1.213 61.872 63.100 -0.025 0.000 0.776 24 P CB 0.344 32.043 31.700 -0.002 0.000 0.876 25 P HA -0.163 nan 4.420 nan 0.000 0.217 25 P C 1.166 178.453 177.300 -0.021 0.000 1.150 25 P CA 1.458 64.543 63.100 -0.026 0.000 0.832 25 P CB -0.188 31.501 31.700 -0.018 0.000 0.787 26 A N -0.930 121.882 122.820 -0.014 0.000 2.019 26 A HA -0.247 4.072 4.320 -0.000 0.000 0.219 26 A C 2.411 179.990 177.584 -0.009 0.000 1.164 26 A CA 1.759 53.791 52.037 -0.008 0.000 0.644 26 A CB -1.867 17.132 19.000 -0.002 0.000 0.805 26 A HN 0.351 nan 8.150 nan 0.000 0.449 27 c N -1.440 117.150 118.600 -0.015 0.000 2.466 27 c HA -0.080 4.489 4.570 -0.000 0.000 0.278 27 c C 2.795 176.869 174.090 -0.025 0.000 1.288 27 c CA 1.145 57.464 56.329 -0.017 0.000 1.722 27 c CB -1.682 40.813 42.510 -0.025 0.000 2.017 27 c HN 0.672 nan 8.230 nan 0.000 0.488 28 c N 1.559 120.136 118.600 -0.038 0.000 2.440 28 c HA -0.043 4.526 4.570 -0.000 0.000 0.278 28 c C 2.511 176.589 174.090 -0.021 0.000 1.295 28 c CA 1.278 57.585 56.329 -0.036 0.000 1.738 28 c CB -1.591 40.892 42.510 -0.044 0.000 1.987 28 c HN 0.709 nan 8.230 nan 0.000 0.492 29 N N 1.059 119.749 118.700 -0.016 0.000 2.223 29 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 29 N C 1.871 177.378 175.510 -0.005 0.000 1.016 29 N CA 1.657 54.702 53.050 -0.010 0.000 0.863 29 N CB -0.708 37.775 38.487 -0.008 0.000 0.983 29 N HN 0.635 nan 8.380 nan 0.000 0.429 30 G N 1.330 110.127 108.800 -0.004 0.000 2.403 30 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 30 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 30 G C 1.457 176.358 174.900 0.002 0.000 1.154 30 G CA 0.130 45.230 45.100 0.000 0.000 0.784 30 G HN 0.131 nan 8.290 nan 0.000 0.538 31 I N 0.911 121.481 120.570 -0.000 0.000 2.226 31 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 31 I C 2.753 178.873 176.117 0.005 0.000 1.100 31 I CA 1.027 62.329 61.300 0.003 0.000 1.374 31 I CB -0.863 37.135 38.000 -0.002 0.000 1.057 31 I HN 0.177 nan 8.210 nan 0.000 0.413 32 R N 0.315 120.815 120.500 -0.000 0.000 2.115 32 R HA -0.158 4.182 4.340 -0.000 0.000 0.226 32 R C 2.048 178.350 176.300 0.004 0.000 1.100 32 R CA 1.310 57.411 56.100 0.001 0.000 0.980 32 R CB -0.342 29.957 30.300 -0.003 0.000 0.875 32 R HN 0.352 nan 8.270 nan 0.000 0.445 33 N N 0.411 119.113 118.700 0.003 0.000 2.084 33 N HA -0.135 4.604 4.740 -0.000 0.000 0.190 33 N C 1.603 177.117 175.510 0.006 0.000 1.030 33 N CA 1.198 54.250 53.050 0.004 0.000 0.849 33 N CB -0.020 38.468 38.487 0.003 0.000 1.012 33 N HN -0.081 nan 8.380 nan 0.000 0.423 34 V N 1.050 120.969 119.914 0.008 0.000 2.295 34 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 34 V C 2.252 178.354 176.094 0.013 0.000 1.049 34 V CA 1.918 64.224 62.300 0.010 0.000 1.024 34 V CB -0.878 30.951 31.823 0.011 0.000 0.648 34 V HN 0.533 nan 8.190 nan 0.000 0.447 35 N N 0.167 118.877 118.700 0.016 0.000 2.205 35 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 35 N C 1.615 177.136 175.510 0.018 0.000 1.015 35 N CA 1.388 54.451 53.050 0.022 0.000 0.862 35 N CB -0.031 38.470 38.487 0.024 0.000 0.986 35 N HN 0.510 nan 8.380 nan 0.000 0.429 36 N N 0.773 119.480 118.700 0.012 0.000 2.376 36 N HA -0.077 4.663 4.740 -0.000 0.000 0.177 36 N C 1.708 177.223 175.510 0.009 0.000 1.024 36 N CA 0.191 53.247 53.050 0.010 0.000 0.893 36 N CB -0.002 38.489 38.487 0.006 0.000 0.980 36 N HN 0.254 nan 8.380 nan 0.000 0.439 37 L N 1.200 122.427 121.223 0.008 0.000 2.072 37 L HA 0.157 4.497 4.340 -0.000 0.000 0.205 37 L C 0.609 177.483 176.870 0.007 0.000 1.079 37 L CA 0.948 55.792 54.840 0.006 0.000 0.752 37 L CB -0.499 41.563 42.059 0.005 0.000 0.906 37 L HN -0.079 nan 8.230 nan 0.000 0.436 38 A N -0.198 122.627 122.820 0.008 0.000 2.316 38 A HA 0.459 4.778 4.320 -0.000 0.000 0.311 38 A C 0.675 178.266 177.584 0.012 0.000 1.339 38 A CA -0.559 51.482 52.037 0.008 0.000 0.960 38 A CB 0.057 19.061 19.000 0.006 0.000 1.152 38 A HN 0.296 nan 8.150 nan 0.000 0.547 39 R N 1.059 121.566 120.500 0.010 0.000 2.194 39 R HA 0.080 4.419 4.340 -0.000 0.000 0.194 39 R C 1.046 177.354 176.300 0.013 0.000 0.985 39 R CA 1.291 57.399 56.100 0.013 0.000 1.104 39 R CB -1.128 29.178 30.300 0.011 0.000 1.092 39 R HN 0.765 nan 8.270 nan 0.000 0.555 40 T N -0.590 113.969 114.554 0.008 0.000 2.898 40 T HA 0.074 4.424 4.350 -0.000 0.000 0.301 40 T C 1.215 175.918 174.700 0.005 0.000 1.049 40 T CA 0.045 62.149 62.100 0.007 0.000 1.095 40 T CB 1.270 70.139 68.868 0.003 0.000 0.976 40 T HN 0.020 nan 8.240 nan 0.000 0.539 41 T N 3.421 117.978 114.554 0.005 0.000 2.684 41 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 41 T C -0.802 173.891 174.700 -0.012 0.000 1.036 41 T CA 1.587 63.687 62.100 0.000 0.000 1.148 41 T CB -1.298 67.572 68.868 0.003 0.000 0.863 41 T HN 0.587 nan 8.240 nan 0.000 0.436 42 P HA -0.033 nan 4.420 nan 0.000 0.215 42 P C 0.966 178.257 177.300 -0.016 0.000 1.153 42 P CA 1.060 64.152 63.100 -0.014 0.000 0.853 42 P CB -0.061 31.633 31.700 -0.009 0.000 0.788 43 D N -1.082 119.312 120.400 -0.010 0.000 2.144 43 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 43 D C 2.016 178.308 176.300 -0.013 0.000 0.978 43 D CA 1.010 55.005 54.000 -0.009 0.000 0.833 43 D CB -0.432 40.366 40.800 -0.003 0.000 0.961 43 D HN 0.145 nan 8.370 nan 0.000 0.470 44 R N 0.153 120.645 120.500 -0.015 0.000 2.115 44 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 44 R C 2.240 178.510 176.300 -0.051 0.000 1.100 44 R CA 0.756 56.843 56.100 -0.022 0.000 0.980 44 R CB -0.054 30.241 30.300 -0.009 0.000 0.875 44 R HN 0.325 nan 8.270 nan 0.000 0.445 45 Q N -0.109 119.657 119.800 -0.057 0.000 2.187 45 Q HA 0.011 4.350 4.340 -0.000 0.000 0.199 45 Q C 2.090 178.059 176.000 -0.052 0.000 0.957 45 Q CA 1.169 56.927 55.803 -0.074 0.000 0.857 45 Q CB 0.083 28.782 28.738 -0.067 0.000 0.929 45 Q HN 0.325 nan 8.270 nan 0.000 0.453 46 A N 1.149 123.948 122.820 -0.035 0.000 1.929 46 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 46 A C 2.284 179.855 177.584 -0.023 0.000 1.176 46 A CA 1.310 53.332 52.037 -0.025 0.000 0.628 46 A CB -0.573 18.416 19.000 -0.017 0.000 0.816 46 A HN 0.358 nan 8.150 nan 0.000 0.444 47 A N -0.853 121.954 122.820 -0.022 0.000 1.877 47 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 47 A C 2.401 179.973 177.584 -0.020 0.000 1.186 47 A CA 1.699 53.726 52.037 -0.015 0.000 0.620 47 A CB -1.492 17.502 19.000 -0.010 0.000 0.822 47 A HN 0.858 nan 8.150 nan 0.000 0.443 48 c N 0.136 118.714 118.600 -0.037 0.000 2.413 48 c HA -0.139 4.430 4.570 -0.000 0.000 0.277 48 c C 2.597 176.667 174.090 -0.034 0.000 1.265 48 c CA 1.565 57.867 56.329 -0.046 0.000 1.752 48 c CB -1.617 40.838 42.510 -0.091 0.000 1.998 48 c HN 0.689 nan 8.230 nan 0.000 0.489 49 N N -0.306 118.375 118.700 -0.033 0.000 2.188 49 N HA -0.102 4.637 4.740 -0.000 0.000 0.184 49 N C 1.770 177.270 175.510 -0.015 0.000 1.018 49 N CA 1.842 54.877 53.050 -0.025 0.000 0.858 49 N CB -0.375 38.098 38.487 -0.024 0.000 0.989 49 N HN 0.614 nan 8.380 nan 0.000 0.426 50 c N 0.907 119.499 118.600 -0.013 0.000 2.440 50 c HA 0.016 4.586 4.570 -0.000 0.000 0.278 50 c C 2.733 176.821 174.090 -0.004 0.000 1.295 50 c CA -0.070 56.255 56.329 -0.007 0.000 1.738 50 c CB -1.133 41.374 42.510 -0.005 0.000 1.987 50 c HN 0.449 nan 8.230 nan 0.000 0.492 51 L N 1.305 122.526 121.223 -0.004 0.000 2.012 51 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 51 L C 2.466 179.337 176.870 0.002 0.000 1.073 51 L CA 1.965 56.806 54.840 0.002 0.000 0.748 51 L CB -1.138 40.922 42.059 0.003 0.000 0.891 51 L HN 0.429 nan 8.230 nan 0.000 0.431 52 K N -0.871 119.527 120.400 -0.003 0.000 2.097 52 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 52 K C 2.008 178.607 176.600 -0.001 0.000 1.049 52 K CA 1.228 57.514 56.287 -0.002 0.000 0.933 52 K CB -0.047 32.449 32.500 -0.007 0.000 0.717 52 K HN 0.470 nan 8.250 nan 0.000 0.442 53 Q N 0.647 120.445 119.800 -0.003 0.000 2.050 53 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 53 Q C 2.226 178.226 176.000 0.000 0.000 0.980 53 Q CA 1.224 57.026 55.803 -0.002 0.000 0.840 53 Q CB -0.124 28.612 28.738 -0.003 0.000 0.898 53 Q HN 0.280 nan 8.270 nan 0.000 0.424 54 L N 0.075 121.299 121.223 0.002 0.000 2.056 54 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 54 L C 2.491 179.365 176.870 0.006 0.000 1.078 54 L CA 0.832 55.674 54.840 0.004 0.000 0.749 54 L CB -0.415 41.648 42.059 0.006 0.000 0.901 54 L HN 0.127 nan 8.230 nan 0.000 0.433 55 S N 0.177 115.881 115.700 0.007 0.000 2.370 55 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 55 S C 2.160 176.763 174.600 0.005 0.000 1.033 55 S CA 1.305 59.510 58.200 0.008 0.000 1.011 55 S CB -0.337 62.869 63.200 0.010 0.000 0.852 55 S HN 0.501 nan 8.310 nan 0.000 0.457 56 A N 0.406 123.228 122.820 0.003 0.000 2.125 56 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 56 A C 2.156 179.741 177.584 0.001 0.000 1.156 56 A CA 1.601 53.639 52.037 0.001 0.000 0.671 56 A CB -0.558 18.442 19.000 0.000 0.000 0.794 56 A HN 0.443 nan 8.150 nan 0.000 0.459 57 S N -1.030 114.671 115.700 0.002 0.000 2.496 57 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 57 S C 0.501 175.103 174.600 0.002 0.000 0.996 57 S CA 0.235 58.436 58.200 0.002 0.000 0.927 57 S CB -0.233 62.969 63.200 0.002 0.000 0.774 57 S HN 0.175 nan 8.310 nan 0.000 0.524 58 V N 5.083 124.999 119.914 0.003 0.000 2.406 58 V HA 0.387 4.506 4.120 -0.000 0.000 0.272 58 V C -2.148 173.946 176.094 0.000 0.000 1.043 58 V CA -1.911 60.391 62.300 0.003 0.000 0.915 58 V CB 1.118 32.944 31.823 0.006 0.000 0.988 58 V HN 0.340 nan 8.190 nan 0.000 0.466 59 P HA 0.284 nan 4.420 nan 0.000 0.280 59 P C 0.596 177.891 177.300 -0.008 0.000 1.244 59 P CA 0.451 63.548 63.100 -0.004 0.000 0.784 59 P CB 1.411 33.108 31.700 -0.004 0.000 0.913 60 G N 1.975 110.769 108.800 -0.010 0.000 2.182 60 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.248 60 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.248 60 G C 0.056 174.944 174.900 -0.021 0.000 1.042 60 G CA -0.024 45.066 45.100 -0.016 0.000 0.775 60 G HN 0.705 nan 8.290 nan 0.000 0.501 61 V N -1.872 118.033 119.914 -0.015 0.000 2.715 61 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 61 V C 0.533 176.612 176.094 -0.024 0.000 1.054 61 V CA -0.167 62.123 62.300 -0.017 0.000 1.077 61 V CB 1.569 33.390 31.823 -0.004 0.000 0.972 61 V HN 0.511 nan 8.190 nan 0.000 0.484 62 N N 4.376 123.053 118.700 -0.039 0.000 2.527 62 N HA 0.412 5.152 4.740 -0.000 0.000 0.236 62 N C -1.911 173.584 175.510 -0.025 0.000 0.999 62 N CA -1.839 51.184 53.050 -0.045 0.000 0.935 62 N CB 1.789 40.226 38.487 -0.084 0.000 1.132 62 N HN 0.465 nan 8.380 nan 0.000 0.511 63 P HA -0.202 nan 4.420 nan 0.000 0.217 63 P C 0.533 177.841 177.300 0.014 0.000 1.151 63 P CA 1.186 64.289 63.100 0.006 0.000 0.849 63 P CB 0.225 31.927 31.700 0.005 0.000 0.787 64 N N -1.090 117.612 118.700 0.004 0.000 2.142 64 N HA -0.100 4.639 4.740 -0.000 0.000 0.186 64 N C 1.432 176.963 175.510 0.036 0.000 1.023 64 N CA 1.086 54.144 53.050 0.015 0.000 0.852 64 N CB -0.924 37.564 38.487 0.002 0.000 0.998 64 N HN 0.169 nan 8.380 nan 0.000 0.424 65 N N 1.509 120.211 118.700 0.003 0.000 2.120 65 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 65 N C 1.762 177.379 175.510 0.177 0.000 1.024 65 N CA 1.213 54.285 53.050 0.037 0.000 0.852 65 N CB -0.540 37.797 38.487 -0.251 0.000 1.003 65 N HN 0.222 nan 8.380 nan 0.000 0.424 66 A N 0.743 123.620 122.820 0.096 0.000 1.908 66 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 66 A C 2.279 179.918 177.584 0.092 0.000 1.181 66 A CA 2.041 54.138 52.037 0.101 0.000 0.627 66 A CB -0.970 18.064 19.000 0.057 0.000 0.818 66 A HN 0.321 nan 8.150 nan 0.000 0.445 67 A N -0.568 122.296 122.820 0.073 0.000 1.969 67 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 67 A C 2.336 179.960 177.584 0.066 0.000 1.169 67 A CA 1.744 53.818 52.037 0.062 0.000 0.635 67 A CB -0.692 18.336 19.000 0.048 0.000 0.810 67 A HN 1.037 nan 8.150 nan 0.000 0.445 68 A N -0.658 122.218 122.820 0.093 0.000 2.123 68 A HA 0.231 4.551 4.320 -0.000 0.000 0.214 68 A C 1.992 179.613 177.584 0.062 0.000 1.152 68 A CA 0.639 52.729 52.037 0.088 0.000 0.728 68 A CB -0.426 18.651 19.000 0.127 0.000 0.814 68 A HN 0.447 nan 8.150 nan 0.000 0.464 69 L N -0.214 121.054 121.223 0.074 0.000 1.990 69 L HA -0.179 4.160 4.340 -0.000 0.000 0.213 69 L C -0.399 176.452 176.870 -0.032 0.000 1.072 69 L CA 2.062 56.894 54.840 -0.014 0.000 0.755 69 L CB -1.271 40.800 42.059 0.020 0.000 0.889 69 L HN 0.238 nan 8.230 nan 0.000 0.432 70 P HA -0.159 nan 4.420 nan 0.000 0.216 70 P C 1.454 178.745 177.300 -0.015 0.000 1.153 70 P CA 1.802 64.898 63.100 -0.005 0.000 0.858 70 P CB -0.212 31.496 31.700 0.013 0.000 0.789 71 G N 0.157 108.952 108.800 -0.008 0.000 2.418 71 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 71 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 71 G C 1.542 176.426 174.900 -0.026 0.000 1.158 71 G CA 0.676 45.769 45.100 -0.012 0.000 0.771 71 G HN 0.172 nan 8.290 nan 0.000 0.545 72 K N 0.039 120.414 120.400 -0.042 0.000 2.147 72 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 72 K C 2.228 178.781 176.600 -0.079 0.000 1.049 72 K CA 0.671 56.914 56.287 -0.073 0.000 0.936 72 K CB -0.701 31.712 32.500 -0.144 0.000 0.722 72 K HN 0.345 nan 8.250 nan 0.000 0.446 73 c N 0.286 118.842 118.600 -0.073 0.000 2.626 73 c HA 0.193 4.762 4.570 -0.000 0.000 0.266 73 c C 1.205 175.271 174.090 -0.039 0.000 1.317 73 c CA 0.141 56.433 56.329 -0.062 0.000 1.716 73 c CB -1.101 41.373 42.510 -0.060 0.000 1.819 73 c HN 0.693 nan 8.230 nan 0.000 0.578 74 G N 1.317 110.098 108.800 -0.032 0.000 2.295 74 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.287 74 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.287 74 G C -0.212 174.676 174.900 -0.019 0.000 1.055 74 G CA 0.445 45.532 45.100 -0.023 0.000 0.922 74 G HN 0.442 nan 8.290 nan 0.000 0.503 75 V N 0.367 120.270 119.914 -0.017 0.000 2.444 75 V HA 0.555 4.674 4.120 -0.000 0.000 0.294 75 V C 0.565 176.654 176.094 -0.009 0.000 1.022 75 V CA -0.533 61.761 62.300 -0.010 0.000 0.850 75 V CB 1.976 33.794 31.823 -0.007 0.000 0.992 75 V HN 0.386 nan 8.190 nan 0.000 0.426 76 S N 6.412 122.106 115.700 -0.011 0.000 2.455 76 S HA 0.477 4.947 4.470 -0.000 0.000 0.278 76 S C -0.216 174.375 174.600 -0.015 0.000 1.216 76 S CA -0.232 57.957 58.200 -0.018 0.000 1.055 76 S CB 0.003 63.187 63.200 -0.026 0.000 0.939 76 S HN 0.450 nan 8.310 nan 0.000 0.494 77 I N 6.368 126.928 120.570 -0.017 0.000 2.495 77 I HA 0.254 4.424 4.170 -0.000 0.000 0.277 77 I C -1.528 174.541 176.117 -0.078 0.000 1.045 77 I CA -2.381 58.919 61.300 0.000 0.000 1.135 77 I CB 1.296 39.328 38.000 0.053 0.000 1.241 77 I HN 0.384 nan 8.210 nan 0.000 0.469 78 P HA -0.104 nan 4.420 nan 0.000 0.234 78 P C -0.501 176.456 177.300 -0.572 0.000 1.162 78 P CA 1.135 63.966 63.100 -0.449 0.000 0.759 78 P CB -0.001 31.332 31.700 -0.611 0.000 0.813 79 Y N -0.425 119.878 120.300 0.004 0.000 2.446 79 Y HA 0.407 4.957 4.550 -0.000 0.000 0.345 79 Y C 0.930 176.834 175.900 0.006 0.000 0.984 79 Y CA -1.587 56.515 58.100 0.005 0.000 1.058 79 Y CB 1.409 39.872 38.460 0.004 0.000 1.220 79 Y HN -0.325 nan 8.280 nan 0.000 0.455 80 K N 2.319 122.809 120.400 0.150 0.000 2.326 80 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 80 K C -0.715 175.939 176.600 0.089 0.000 1.018 80 K CA -0.366 55.975 56.287 0.090 0.000 0.962 80 K CB 0.388 32.926 32.500 0.064 0.000 0.953 80 K HN 0.674 nan 8.250 nan 0.000 0.475 81 I N 3.492 124.103 120.570 0.069 0.000 2.270 81 I HA 0.019 4.189 4.170 -0.000 0.000 0.294 81 I C 0.170 176.314 176.117 0.044 0.000 1.164 81 I CA 0.455 61.789 61.300 0.057 0.000 1.680 81 I CB -0.005 38.028 38.000 0.055 0.000 1.494 81 I HN 0.367 nan 8.210 nan 0.000 0.767 82 S N 2.426 118.150 115.700 0.040 0.000 2.599 82 S HA 0.760 5.230 4.470 -0.000 0.000 0.287 82 S C 1.029 175.641 174.600 0.020 0.000 1.105 82 S CA -0.167 58.051 58.200 0.029 0.000 0.899 82 S CB 1.640 64.858 63.200 0.030 0.000 1.100 82 S HN 0.427 nan 8.310 nan 0.000 0.482 83 A N 2.303 125.131 122.820 0.014 0.000 2.121 83 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 83 A C 2.012 179.600 177.584 0.007 0.000 1.154 83 A CA 1.703 53.744 52.037 0.008 0.000 0.679 83 A CB -0.923 18.080 19.000 0.006 0.000 0.795 83 A HN 0.773 nan 8.150 nan 0.000 0.458 84 S N -0.111 115.596 115.700 0.012 0.000 2.383 84 S HA -0.057 4.412 4.470 -0.000 0.000 0.227 84 S C 1.040 175.648 174.600 0.013 0.000 1.026 84 S CA 0.928 59.136 58.200 0.013 0.000 0.981 84 S CB -0.401 62.810 63.200 0.018 0.000 0.818 84 S HN 0.610 nan 8.310 nan 0.000 0.472 85 T N 3.741 118.306 114.554 0.018 0.000 2.871 85 T HA 0.034 4.384 4.350 -0.000 0.000 0.296 85 T C 0.039 174.731 174.700 -0.013 0.000 0.998 85 T CA -0.011 62.098 62.100 0.015 0.000 1.162 85 T CB -0.054 68.830 68.868 0.026 0.000 0.947 85 T HN 0.294 nan 8.240 nan 0.000 0.536 86 N N 2.158 120.846 118.700 -0.019 0.000 2.414 86 N HA 0.104 4.844 4.740 -0.000 0.000 0.256 86 N C 0.856 176.319 175.510 -0.079 0.000 1.029 86 N CA -0.562 52.467 53.050 -0.036 0.000 0.948 86 N CB 0.175 38.650 38.487 -0.020 0.000 1.102 86 N HN 0.572 nan 8.380 nan 0.000 0.496 87 c N 2.625 121.174 118.600 -0.084 0.000 2.409 87 c HA -0.055 4.515 4.570 -0.000 0.000 0.288 87 c C 2.288 176.306 174.090 -0.121 0.000 1.395 87 c CA 0.992 57.248 56.329 -0.121 0.000 1.792 87 c CB -1.826 40.633 42.510 -0.085 0.000 1.847 87 c HN 0.881 nan 8.230 nan 0.000 0.534 88 A N 0.787 123.559 122.820 -0.080 0.000 2.119 88 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 88 A C 2.229 179.774 177.584 -0.065 0.000 1.153 88 A CA 1.894 53.895 52.037 -0.061 0.000 0.692 88 A CB -0.657 18.321 19.000 -0.035 0.000 0.799 88 A HN 0.662 nan 8.150 nan 0.000 0.458 89 T N -3.002 111.501 114.554 -0.084 0.000 3.081 89 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 89 T C 0.491 175.111 174.700 -0.133 0.000 1.113 89 T CA 0.335 62.404 62.100 -0.052 0.000 1.082 89 T CB -0.562 68.308 68.868 0.003 0.000 0.939 89 T HN -0.023 nan 8.240 nan 0.000 0.506 90 V N 3.494 123.202 119.914 -0.343 0.000 2.572 90 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 90 V C 0.447 176.426 176.094 -0.191 0.000 1.039 90 V CA -0.634 61.297 62.300 -0.615 0.000 1.055 90 V CB 0.421 31.866 31.823 -0.629 0.000 0.969 90 V HN 0.658 nan 8.190 nan 0.000 0.482 91 K N 0.000 120.398 120.400 -0.003 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 56.322 56.287 0.059 0.000 0.838 91 K CB 0.000 32.565 32.500 0.108 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543