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 3lnx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.261 177.300 -0.064 0.000 1.155 1 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 1 P CB 0.000 31.602 31.700 -0.164 0.000 0.726 2 K N 0.621 121.010 120.400 -0.018 0.000 2.106 2 K HA 0.606 4.926 4.320 0.000 0.000 0.246 2 K C -2.520 174.093 176.600 0.021 0.000 0.987 2 K CA -1.876 54.407 56.287 -0.007 0.000 0.904 2 K CB 0.338 32.839 32.500 0.002 0.000 1.071 2 K HN 0.209 nan 8.250 nan 0.000 0.453 3 P HA -0.104 nan 4.420 nan 0.000 0.262 3 P C 0.513 177.848 177.300 0.058 0.000 1.182 3 P CA 1.121 64.252 63.100 0.050 0.000 0.761 3 P CB 0.391 32.114 31.700 0.038 0.000 0.795 4 G N 2.066 110.915 108.800 0.082 0.000 2.258 4 G HA2 -0.190 3.770 3.960 0.000 0.000 0.233 4 G HA3 -0.190 3.770 3.960 0.000 0.000 0.233 4 G C -0.021 174.925 174.900 0.078 0.000 1.006 4 G CA -0.284 44.857 45.100 0.069 0.000 0.620 4 G HN 0.502 nan 8.290 nan 0.000 0.511 5 D N 1.416 121.875 120.400 0.098 0.000 2.382 5 D HA 0.420 5.060 4.640 0.000 0.000 0.245 5 D C 1.053 177.462 176.300 0.182 0.000 1.120 5 D CA -0.134 53.935 54.000 0.115 0.000 0.890 5 D CB 0.706 41.570 40.800 0.106 0.000 1.201 5 D HN 0.155 nan 8.370 nan 0.000 0.433 6 I N 2.885 123.536 120.570 0.134 0.000 2.441 6 I HA 0.232 4.402 4.170 0.000 0.000 0.287 6 I C 0.238 176.492 176.117 0.229 0.000 1.049 6 I CA -0.236 61.130 61.300 0.111 0.000 1.381 6 I CB -0.512 37.508 38.000 0.034 0.000 1.409 6 I HN 0.282 nan 8.210 nan 0.000 0.523 7 F N 4.005 123.960 119.950 0.007 0.000 2.643 7 F HA 0.790 5.317 4.527 0.000 0.000 0.314 7 F C -0.703 175.105 175.800 0.014 0.000 1.096 7 F CA -0.994 57.016 58.000 0.017 0.000 0.953 7 F CB 1.606 40.622 39.000 0.025 0.000 1.345 7 F HN 0.545 nan 8.300 nan 0.000 0.468 8 E N 1.044 121.303 120.200 0.099 0.000 2.343 8 E HA 0.715 5.065 4.350 0.000 0.000 0.270 8 E C -1.685 175.009 176.600 0.156 0.000 0.895 8 E CA -1.258 55.153 56.400 0.018 0.000 0.767 8 E CB 2.833 32.601 29.700 0.113 0.000 1.248 8 E HN 0.993 nan 8.360 nan 0.000 0.440 9 V N -1.520 118.472 119.914 0.131 0.000 3.007 9 V HA 0.566 4.686 4.120 0.000 0.000 0.311 9 V C -1.043 175.152 176.094 0.167 0.000 1.120 9 V CA -0.948 61.443 62.300 0.152 0.000 0.980 9 V CB 2.051 33.957 31.823 0.139 0.000 1.033 9 V HN 0.733 nan 8.190 nan 0.000 0.429 10 E N 2.817 123.077 120.200 0.100 0.000 2.092 10 E HA 0.551 4.901 4.350 0.000 0.000 0.271 10 E C -1.466 175.160 176.600 0.045 0.000 0.919 10 E CA -0.404 56.034 56.400 0.063 0.000 0.760 10 E CB 2.220 31.918 29.700 -0.003 0.000 1.106 10 E HN 0.703 nan 8.360 nan 0.000 0.408 11 L N 2.297 123.545 121.223 0.042 0.000 2.333 11 L HA 0.523 4.863 4.340 0.000 0.000 0.280 11 L C -0.744 176.136 176.870 0.017 0.000 1.004 11 L CA -0.596 54.260 54.840 0.028 0.000 0.820 11 L CB 1.633 43.707 42.059 0.025 0.000 1.247 11 L HN 0.488 nan 8.230 nan 0.000 0.416 12 A N 5.010 127.837 122.820 0.012 0.000 2.320 12 A HA 0.476 4.796 4.320 0.000 0.000 0.287 12 A C -0.072 177.515 177.584 0.005 0.000 1.181 12 A CA -0.563 51.478 52.037 0.007 0.000 0.831 12 A CB 0.022 19.025 19.000 0.005 0.000 1.102 12 A HN 0.739 nan 8.150 nan 0.000 0.513 13 K N 2.051 122.453 120.400 0.004 0.000 2.436 13 K HA 0.080 4.400 4.320 0.000 0.000 0.275 13 K C -0.593 176.008 176.600 0.002 0.000 0.999 13 K CA 0.023 56.311 56.287 0.002 0.000 0.980 13 K CB 0.289 32.789 32.500 0.001 0.000 0.919 13 K HN 0.635 nan 8.250 nan 0.000 0.484 14 N N 3.068 121.769 118.700 0.002 0.000 2.437 14 N HA 0.073 4.813 4.740 0.000 0.000 0.259 14 N C -1.196 174.316 175.510 0.002 0.000 0.983 14 N CA -0.135 52.917 53.050 0.002 0.000 0.937 14 N CB 0.972 39.461 38.487 0.003 0.000 1.122 14 N HN 0.482 nan 8.380 nan 0.000 0.499 15 D N 1.454 121.855 120.400 0.002 0.000 2.689 15 D HA -0.229 4.411 4.640 0.000 0.000 0.237 15 D C -0.108 176.192 176.300 0.002 0.000 1.148 15 D CA 0.570 54.571 54.000 0.002 0.000 0.656 15 D CB -0.849 39.953 40.800 0.003 0.000 1.050 15 D HN 0.722 nan 8.370 nan 0.000 0.426 16 N N -1.255 117.445 118.700 0.001 0.000 2.782 16 N HA -0.235 4.505 4.740 0.000 0.000 0.251 16 N C -1.009 174.501 175.510 -0.000 0.000 1.101 16 N CA 1.468 54.518 53.050 0.000 0.000 0.764 16 N CB -0.607 37.880 38.487 0.000 0.000 1.122 16 N HN 0.440 nan 8.380 nan 0.000 0.561 17 S N -0.903 114.797 115.700 0.000 0.000 2.547 17 S HA 0.574 5.044 4.470 0.000 0.000 0.281 17 S C 0.842 175.442 174.600 -0.000 0.000 1.118 17 S CA -0.799 57.401 58.200 -0.000 0.000 0.947 17 S CB 1.009 64.210 63.200 0.002 0.000 1.053 17 S HN 0.193 nan 8.310 nan 0.000 0.482 18 L N 3.552 124.774 121.223 -0.003 0.000 2.376 18 L HA 0.236 4.577 4.340 0.000 0.000 0.219 18 L C 1.803 178.672 176.870 -0.001 0.000 1.133 18 L CA 0.707 55.545 54.840 -0.002 0.000 0.816 18 L CB -0.584 41.471 42.059 -0.007 0.000 0.933 18 L HN 1.090 nan 8.230 nan 0.000 0.449 19 G N 1.655 110.456 108.800 0.001 0.000 2.198 19 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 19 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 19 G C 0.041 174.945 174.900 0.005 0.000 1.042 19 G CA 0.482 45.584 45.100 0.004 0.000 0.791 19 G HN 0.494 nan 8.290 nan 0.000 0.502 20 I N -2.088 118.485 120.570 0.005 0.000 2.582 20 I HA 0.862 5.032 4.170 0.000 0.000 0.292 20 I C 0.014 176.141 176.117 0.016 0.000 1.066 20 I CA -0.677 60.630 61.300 0.012 0.000 1.053 20 I CB 2.376 40.380 38.000 0.008 0.000 1.241 20 I HN 0.299 nan 8.210 nan 0.000 0.421 21 S N 5.146 120.865 115.700 0.031 0.000 2.608 21 S HA 0.869 5.339 4.470 0.000 0.000 0.291 21 S C -0.137 174.497 174.600 0.058 0.000 1.146 21 S CA -0.507 57.719 58.200 0.043 0.000 1.043 21 S CB 1.814 65.047 63.200 0.055 0.000 1.037 21 S HN 1.043 nan 8.310 nan 0.000 0.520 22 V N -1.187 118.767 119.914 0.066 0.000 2.960 22 V HA 0.919 5.039 4.120 0.000 0.000 0.315 22 V C -0.107 176.118 176.094 0.218 0.000 1.087 22 V CA -0.545 61.809 62.300 0.089 0.000 0.982 22 V CB 1.375 33.193 31.823 -0.008 0.000 1.039 22 V HN 1.022 nan 8.190 nan 0.000 0.437 23 T N 0.756 115.451 114.554 0.235 0.000 2.907 23 T HA 0.844 5.194 4.350 0.000 0.000 0.292 23 T C -0.020 174.869 174.700 0.314 0.000 1.043 23 T CA 0.857 63.127 62.100 0.284 0.000 1.003 23 T CB 0.936 69.904 68.868 0.166 0.000 1.084 23 T HN 2.675 nan 8.240 nan 0.000 0.483 24 G N 0.954 109.942 108.800 0.314 0.000 2.466 24 G HA2 0.490 4.450 3.960 0.000 0.000 0.316 24 G HA3 0.490 4.450 3.960 0.000 0.000 0.316 24 G C 0.099 175.168 174.900 0.281 0.000 1.270 24 G CA -0.030 45.234 45.100 0.272 0.000 0.982 24 G HN 2.314 nan 8.290 nan 0.000 0.506 25 G N -3.224 105.683 108.800 0.177 0.000 2.406 25 G HA2 0.447 4.407 3.960 0.000 0.000 0.680 25 G HA3 0.447 4.407 3.960 0.000 0.000 0.680 25 G C 0.838 175.794 174.900 0.093 0.000 1.338 25 G CA 0.845 46.019 45.100 0.124 0.000 0.941 25 G HN 2.280 nan 8.290 nan 0.000 0.633 26 V N -1.229 118.724 119.914 0.065 0.000 2.913 26 V HA -0.026 4.094 4.120 0.000 0.000 0.260 26 V C 2.019 178.138 176.094 0.042 0.000 1.098 26 V CA 2.142 64.472 62.300 0.050 0.000 1.121 26 V CB -0.492 31.353 31.823 0.036 0.000 0.714 26 V HN 1.039 nan 8.190 nan 0.000 0.487 27 N N 1.796 120.524 118.700 0.048 0.000 2.398 27 N HA -0.002 4.738 4.740 0.000 0.000 0.188 27 N C 0.733 176.257 175.510 0.024 0.000 1.122 27 N CA 0.832 53.902 53.050 0.033 0.000 0.866 27 N CB -0.152 38.358 38.487 0.037 0.000 0.970 27 N HN 0.767 nan 8.380 nan 0.000 0.462 28 T N -3.993 110.581 114.554 0.033 0.000 2.919 28 T HA 0.348 4.698 4.350 0.000 0.000 0.282 28 T C 0.241 174.950 174.700 0.014 0.000 1.020 28 T CA -0.726 61.384 62.100 0.017 0.000 0.994 28 T CB 1.588 70.473 68.868 0.030 0.000 1.180 28 T HN -0.101 nan 8.240 nan 0.000 0.566 29 S N 0.078 115.777 115.700 -0.002 0.000 2.575 29 S HA 0.341 4.811 4.470 0.000 0.000 0.237 29 S C 0.217 174.802 174.600 -0.025 0.000 0.975 29 S CA -0.628 57.563 58.200 -0.015 0.000 0.960 29 S CB -0.705 62.481 63.200 -0.024 0.000 0.822 29 S HN 0.586 nan 8.310 nan 0.000 0.472 30 V N 4.633 124.547 119.914 0.001 0.000 2.655 30 V HA 0.130 4.250 4.120 0.000 0.000 0.300 30 V C 0.732 176.819 176.094 -0.012 0.000 1.044 30 V CA -0.409 61.888 62.300 -0.005 0.000 1.095 30 V CB 0.116 31.982 31.823 0.072 0.000 0.952 30 V HN 0.586 nan 8.190 nan 0.000 0.485 31 R N 3.882 124.314 120.500 -0.114 0.000 2.500 31 R HA -0.087 4.253 4.340 0.000 0.000 0.281 31 R C 0.653 176.895 176.300 -0.097 0.000 0.953 31 R CA 0.558 56.496 56.100 -0.271 0.000 1.108 31 R CB -0.688 29.410 30.300 -0.336 0.000 0.901 31 R HN 0.999 nan 8.270 nan 0.000 0.410 32 H N 0.735 119.866 119.070 0.101 0.000 3.580 32 H HA -0.206 4.352 4.556 0.003 0.000 0.224 32 H C 1.258 176.643 175.328 0.095 0.000 1.047 32 H CA 1.401 57.508 56.048 0.098 0.000 1.204 32 H CB -1.567 28.265 29.762 0.117 0.000 1.193 32 H HN 1.145 nan 8.280 nan 0.000 0.319 33 G N -0.560 108.331 108.800 0.152 0.000 2.166 33 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 33 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 33 G C 0.818 175.809 174.900 0.152 0.000 0.986 33 G CA 0.532 45.710 45.100 0.130 0.000 0.683 33 G HN 1.093 nan 8.290 nan 0.000 0.527 34 G N -0.926 108.013 108.800 0.231 0.000 2.684 34 G HA2 0.495 4.455 3.960 0.000 0.000 0.255 34 G HA3 0.495 4.455 3.960 0.000 0.000 0.255 34 G C 0.110 174.999 174.900 -0.019 0.000 1.219 34 G CA -0.441 44.675 45.100 0.027 0.000 0.901 34 G HN 0.402 nan 8.290 nan 0.000 0.548 35 I N 0.662 121.078 120.570 -0.256 0.000 2.330 35 I HA 0.346 4.516 4.170 0.000 0.000 0.289 35 I C -0.891 175.038 176.117 -0.313 0.000 1.001 35 I CA -0.828 60.384 61.300 -0.147 0.000 1.193 35 I CB 0.556 38.475 38.000 -0.136 0.000 1.345 35 I HN 0.304 nan 8.210 nan 0.000 0.461 36 Y N 4.299 124.621 120.300 0.037 0.000 2.562 36 Y HA 0.457 5.005 4.550 -0.003 0.000 0.343 36 Y C 0.320 176.245 175.900 0.041 0.000 1.025 36 Y CA -1.060 57.065 58.100 0.042 0.000 1.082 36 Y CB 1.656 40.150 38.460 0.057 0.000 1.264 36 Y HN 0.151 nan 8.280 nan 0.000 0.478 37 V N 3.022 123.058 119.914 0.203 0.000 2.439 37 V HA 0.029 4.149 4.120 0.000 0.000 0.271 37 V C 0.997 177.176 176.094 0.142 0.000 1.040 37 V CA -0.087 62.294 62.300 0.136 0.000 1.002 37 V CB 0.962 32.853 31.823 0.115 0.000 1.000 37 V HN 0.854 nan 8.190 nan 0.000 0.477 38 K N 4.079 124.548 120.400 0.116 0.000 2.098 38 K HA 0.305 4.625 4.320 0.000 0.000 0.203 38 K C 0.582 177.227 176.600 0.075 0.000 1.051 38 K CA 1.129 57.474 56.287 0.095 0.000 0.957 38 K CB 0.291 32.849 32.500 0.095 0.000 0.738 38 K HN 0.791 nan 8.250 nan 0.000 0.447 39 A N 0.385 123.246 122.820 0.068 0.000 2.566 39 A HA 0.455 4.775 4.320 0.000 0.000 0.297 39 A C -1.520 176.092 177.584 0.047 0.000 1.059 39 A CA -0.744 51.327 52.037 0.056 0.000 0.691 39 A CB 2.004 21.031 19.000 0.046 0.000 1.282 39 A HN -0.053 nan 8.150 nan 0.000 0.401 40 V N 4.130 124.069 119.914 0.041 0.000 2.353 40 V HA 0.211 4.331 4.120 0.000 0.000 0.264 40 V C 0.067 176.173 176.094 0.020 0.000 1.049 40 V CA -0.497 61.815 62.300 0.021 0.000 0.896 40 V CB 0.698 32.522 31.823 0.002 0.000 1.025 40 V HN 0.654 nan 8.190 nan 0.000 0.475 41 I N 7.701 128.281 120.570 0.017 0.000 2.598 41 I HA 0.163 4.333 4.170 0.000 0.000 0.284 41 I C -1.942 174.183 176.117 0.013 0.000 1.140 41 I CA -2.273 59.037 61.300 0.016 0.000 1.420 41 I CB 0.269 38.277 38.000 0.015 0.000 1.387 41 I HN 0.358 nan 8.210 nan 0.000 0.553 42 P HA -0.016 nan 4.420 nan 0.000 0.264 42 P C 0.187 177.493 177.300 0.010 0.000 1.183 42 P CA 0.371 63.480 63.100 0.014 0.000 0.763 42 P CB 0.294 32.003 31.700 0.015 0.000 0.807 43 Q N -1.093 118.712 119.800 0.009 0.000 2.374 43 Q HA -0.177 4.163 4.340 0.000 0.000 0.218 43 Q C 0.771 176.774 176.000 0.005 0.000 0.691 43 Q CA 1.142 56.949 55.803 0.007 0.000 1.340 43 Q CB -2.084 26.658 28.738 0.007 0.000 1.498 43 Q HN 0.733 nan 8.270 nan 0.000 0.739 44 G N -0.951 107.851 108.800 0.005 0.000 2.535 44 G HA2 0.582 4.542 3.960 0.000 0.000 0.303 44 G HA3 0.582 4.542 3.960 0.000 0.000 0.303 44 G C 0.873 175.774 174.900 0.000 0.000 1.237 44 G CA 0.076 45.178 45.100 0.003 0.000 0.986 44 G HN 0.207 nan 8.290 nan 0.000 0.494 45 A N -0.363 122.457 122.820 0.000 0.000 1.873 45 A HA 0.183 4.503 4.320 0.000 0.000 0.215 45 A C 2.708 180.289 177.584 -0.004 0.000 1.186 45 A CA 2.502 54.539 52.037 -0.000 0.000 0.616 45 A CB -0.914 18.087 19.000 0.002 0.000 0.823 45 A HN 1.266 nan 8.150 nan 0.000 0.442 46 A N -0.412 122.403 122.820 -0.007 0.000 1.933 46 A HA -0.183 4.137 4.320 0.000 0.000 0.218 46 A C 2.044 179.604 177.584 -0.039 0.000 1.175 46 A CA 1.798 53.824 52.037 -0.018 0.000 0.628 46 A CB -0.509 18.480 19.000 -0.017 0.000 0.814 46 A HN 0.689 nan 8.150 nan 0.000 0.444 47 E N -0.141 120.042 120.200 -0.028 0.000 2.072 47 E HA -0.139 4.211 4.350 0.000 0.000 0.191 47 E C 2.111 178.698 176.600 -0.021 0.000 0.985 47 E CA 1.308 57.690 56.400 -0.029 0.000 0.801 47 E CB -0.100 29.595 29.700 -0.008 0.000 0.750 47 E HN 0.533 nan 8.360 nan 0.000 0.452 48 S N 0.671 116.365 115.700 -0.010 0.000 2.368 48 S HA -0.198 4.272 4.470 0.000 0.000 0.225 48 S C 1.582 176.179 174.600 -0.005 0.000 1.030 48 S CA 1.534 59.732 58.200 -0.003 0.000 0.999 48 S CB -0.369 62.831 63.200 0.000 0.000 0.844 48 S HN 0.431 nan 8.310 nan 0.000 0.459 49 D N 0.023 120.417 120.400 -0.009 0.000 2.117 49 D HA -0.022 4.618 4.640 0.000 0.000 0.197 49 D C 1.467 177.759 176.300 -0.014 0.000 0.987 49 D CA 1.577 55.574 54.000 -0.005 0.000 0.829 49 D CB -0.327 40.475 40.800 0.004 0.000 0.961 49 D HN 0.426 nan 8.370 nan 0.000 0.460 50 G N -0.421 108.351 108.800 -0.047 0.000 2.175 50 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 50 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 50 G C 1.291 176.125 174.900 -0.110 0.000 0.982 50 G CA 0.435 45.497 45.100 -0.063 0.000 0.641 50 G HN 0.387 nan 8.290 nan 0.000 0.527 51 R N -0.620 119.822 120.500 -0.098 0.000 2.237 51 R HA 0.399 4.739 4.340 0.000 0.000 0.195 51 R C 0.951 177.192 176.300 -0.099 0.000 0.956 51 R CA 0.344 56.401 56.100 -0.072 0.000 1.029 51 R CB 0.336 30.659 30.300 0.039 0.000 0.972 51 R HN 0.461 nan 8.270 nan 0.000 0.493 52 I N 0.875 121.358 120.570 -0.145 0.000 2.392 52 I HA 0.210 4.381 4.170 0.000 0.000 0.295 52 I C -0.500 175.393 176.117 -0.373 0.000 0.985 52 I CA -0.506 60.775 61.300 -0.031 0.000 1.221 52 I CB 1.390 39.426 38.000 0.061 0.000 1.366 52 I HN 0.051 nan 8.210 nan 0.000 0.467 53 H N 3.182 122.327 119.070 0.126 0.000 2.894 53 H HA 0.320 4.875 4.556 -0.000 0.000 0.368 53 H C -0.636 174.750 175.328 0.097 0.000 1.181 53 H CA -1.083 55.016 56.048 0.084 0.000 1.146 53 H CB 1.363 31.157 29.762 0.053 0.000 1.839 53 H HN 0.377 nan 8.280 nan 0.000 0.557 54 K N 0.751 121.277 120.400 0.210 0.000 2.530 54 K HA 0.068 4.388 4.320 0.000 0.000 0.280 54 K C 0.729 177.424 176.600 0.158 0.000 1.004 54 K CA 1.435 57.812 56.287 0.149 0.000 1.071 54 K CB -0.263 32.303 32.500 0.110 0.000 0.876 54 K HN 0.962 nan 8.250 nan 0.000 0.487 55 G N 3.135 112.034 108.800 0.165 0.000 2.234 55 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 55 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 55 G C -0.370 174.698 174.900 0.280 0.000 0.997 55 G CA 0.124 45.330 45.100 0.177 0.000 0.623 55 G HN 0.732 nan 8.290 nan 0.000 0.514 56 D N 0.558 121.113 120.400 0.259 0.000 2.423 56 D HA 0.396 5.036 4.640 0.000 0.000 0.238 56 D C 0.823 177.240 176.300 0.196 0.000 1.142 56 D CA 0.111 54.265 54.000 0.256 0.000 0.884 56 D CB 0.696 41.663 40.800 0.278 0.000 1.199 56 D HN 0.482 nan 8.370 nan 0.000 0.438 57 R N 1.164 121.707 120.500 0.070 0.000 2.312 57 R HA 0.371 4.711 4.340 0.000 0.000 0.311 57 R C -1.094 175.071 176.300 -0.225 0.000 1.004 57 R CA -0.675 55.284 56.100 -0.235 0.000 0.902 57 R CB 0.746 30.838 30.300 -0.348 0.000 1.073 57 R HN 0.146 nan 8.270 nan 0.000 0.457 58 V N 7.435 127.197 119.914 -0.252 0.000 2.368 58 V HA 0.097 4.217 4.120 0.000 0.000 0.266 58 V C 1.116 177.077 176.094 -0.222 0.000 1.045 58 V CA -0.125 62.047 62.300 -0.214 0.000 0.899 58 V CB 1.156 32.881 31.823 -0.163 0.000 1.006 58 V HN 0.851 nan 8.190 nan 0.000 0.470 59 L N 3.708 124.801 121.223 -0.216 0.000 2.298 59 L HA 0.504 4.844 4.340 0.000 0.000 0.209 59 L C 0.960 177.733 176.870 -0.162 0.000 1.084 59 L CA 0.883 55.612 54.840 -0.184 0.000 0.816 59 L CB 0.072 42.027 42.059 -0.173 0.000 0.967 59 L HN 0.751 nan 8.230 nan 0.000 0.460 60 A N -0.713 121.998 122.820 -0.182 0.000 2.612 60 A HA 0.677 4.998 4.320 0.000 0.000 0.293 60 A C -1.524 175.952 177.584 -0.180 0.000 1.075 60 A CA -0.390 51.547 52.037 -0.166 0.000 0.680 60 A CB 1.720 20.620 19.000 -0.168 0.000 1.279 60 A HN -0.225 nan 8.150 nan 0.000 0.411 61 V N 2.267 122.096 119.914 -0.141 0.000 2.525 61 V HA 0.396 4.516 4.120 0.000 0.000 0.299 61 V C -0.203 175.840 176.094 -0.085 0.000 1.034 61 V CA -0.697 61.533 62.300 -0.116 0.000 0.863 61 V CB 1.400 33.174 31.823 -0.083 0.000 0.999 61 V HN 0.969 nan 8.190 nan 0.000 0.423 62 N N 3.952 122.613 118.700 -0.064 0.000 2.716 62 N HA -0.221 4.519 4.740 0.000 0.000 0.250 62 N C 1.183 176.693 175.510 -0.001 0.000 1.033 62 N CA 1.747 54.805 53.050 0.013 0.000 0.727 62 N CB -0.991 37.508 38.487 0.021 0.000 0.950 62 N HN 1.580 nan 8.380 nan 0.000 0.541 63 G N -3.313 105.455 108.800 -0.054 0.000 2.176 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 63 G C -0.076 174.795 174.900 -0.049 0.000 0.979 63 G CA 0.271 45.350 45.100 -0.036 0.000 0.641 63 G HN 0.530 nan 8.290 nan 0.000 0.530 64 V N 1.378 121.256 119.914 -0.060 0.000 2.384 64 V HA 0.695 4.815 4.120 0.000 0.000 0.287 64 V C 0.950 177.001 176.094 -0.071 0.000 1.020 64 V CA -0.066 62.202 62.300 -0.054 0.000 0.850 64 V CB 1.540 33.339 31.823 -0.041 0.000 0.987 64 V HN 0.558 nan 8.190 nan 0.000 0.436 65 S N 4.051 119.712 115.700 -0.066 0.000 2.558 65 S HA 0.181 4.652 4.470 0.000 0.000 0.288 65 S C 0.902 175.460 174.600 -0.070 0.000 1.318 65 S CA -0.312 57.844 58.200 -0.073 0.000 1.056 65 S CB 0.242 63.407 63.200 -0.059 0.000 0.853 65 S HN 0.614 nan 8.310 nan 0.000 0.505 66 L N 2.880 124.053 121.223 -0.084 0.000 2.645 66 L HA 0.195 4.535 4.340 0.000 0.000 0.235 66 L C 1.318 178.152 176.870 -0.060 0.000 1.150 66 L CA 0.136 54.931 54.840 -0.076 0.000 0.911 66 L CB -0.490 41.511 42.059 -0.096 0.000 1.077 66 L HN 0.731 nan 8.230 nan 0.000 0.438 67 E N 1.216 121.385 120.200 -0.053 0.000 2.558 67 E HA -0.010 4.340 4.350 0.000 0.000 0.255 67 E C 1.128 177.715 176.600 -0.023 0.000 0.968 67 E CA 0.848 57.227 56.400 -0.036 0.000 0.939 67 E CB 0.377 30.058 29.700 -0.031 0.000 0.921 67 E HN 0.416 nan 8.360 nan 0.000 0.477 68 G N 2.708 111.502 108.800 -0.011 0.000 2.162 68 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 68 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 68 G C 0.239 175.138 174.900 -0.001 0.000 0.976 68 G CA 0.159 45.258 45.100 -0.001 0.000 0.655 68 G HN 0.816 nan 8.290 nan 0.000 0.533 69 A N 0.724 123.538 122.820 -0.010 0.000 2.401 69 A HA 0.699 5.019 4.320 0.000 0.000 0.259 69 A C 1.105 178.695 177.584 0.010 0.000 1.103 69 A CA 1.027 53.057 52.037 -0.011 0.000 0.789 69 A CB 0.209 19.189 19.000 -0.033 0.000 1.035 69 A HN 1.745 nan 8.150 nan 0.000 0.491 70 T N -0.196 114.370 114.554 0.019 0.000 2.766 70 T HA 0.162 4.512 4.350 0.000 0.000 0.295 70 T C 1.093 175.830 174.700 0.062 0.000 1.024 70 T CA 0.751 62.881 62.100 0.051 0.000 1.018 70 T CB 0.247 69.145 68.868 0.051 0.000 1.002 70 T HN 0.733 nan 8.240 nan 0.000 0.532 71 H N 0.720 119.796 119.070 0.010 0.000 2.319 71 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 71 H C 2.133 177.464 175.328 0.005 0.000 1.097 71 H CA 2.229 58.284 56.048 0.012 0.000 1.285 71 H CB -0.054 29.718 29.762 0.016 0.000 1.368 71 H HN 0.675 nan 8.280 nan 0.000 0.495 72 K N -0.117 120.341 120.400 0.097 0.000 2.057 72 K HA -0.196 4.124 4.320 0.000 0.000 0.207 72 K C 2.414 179.001 176.600 -0.022 0.000 1.049 72 K CA 1.790 58.099 56.287 0.038 0.000 0.931 72 K CB -0.113 32.421 32.500 0.057 0.000 0.714 72 K HN 0.499 nan 8.250 nan 0.000 0.440 73 Q N 0.165 119.955 119.800 -0.016 0.000 2.084 73 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 73 Q C 2.191 178.156 176.000 -0.058 0.000 0.978 73 Q CA 1.552 57.337 55.803 -0.029 0.000 0.844 73 Q CB -0.186 28.542 28.738 -0.017 0.000 0.898 73 Q HN 0.356 nan 8.270 nan 0.000 0.426 74 A N 0.226 122.992 122.820 -0.089 0.000 1.877 74 A HA -0.145 4.175 4.320 0.000 0.000 0.216 74 A C 2.331 179.836 177.584 -0.131 0.000 1.186 74 A CA 1.356 53.323 52.037 -0.117 0.000 0.620 74 A CB -0.764 18.148 19.000 -0.146 0.000 0.822 74 A HN 0.220 nan 8.150 nan 0.000 0.443 75 V N 0.278 120.088 119.914 -0.174 0.000 2.332 75 V HA -0.234 3.886 4.120 0.000 0.000 0.248 75 V C 2.596 178.646 176.094 -0.074 0.000 1.055 75 V CA 2.178 64.396 62.300 -0.136 0.000 1.038 75 V CB -0.679 31.057 31.823 -0.144 0.000 0.651 75 V HN 0.528 nan 8.190 nan 0.000 0.450 76 E N -0.039 120.127 120.200 -0.058 0.000 2.072 76 E HA -0.167 4.183 4.350 0.000 0.000 0.191 76 E C 2.354 178.931 176.600 -0.037 0.000 0.985 76 E CA 1.785 58.163 56.400 -0.036 0.000 0.801 76 E CB -0.439 29.246 29.700 -0.025 0.000 0.750 76 E HN 0.589 nan 8.360 nan 0.000 0.452 77 T N 1.858 116.385 114.554 -0.046 0.000 2.746 77 T HA -0.114 4.236 4.350 0.000 0.000 0.267 77 T C 2.122 176.795 174.700 -0.045 0.000 1.039 77 T CA 0.814 62.888 62.100 -0.045 0.000 1.142 77 T CB -0.194 68.642 68.868 -0.053 0.000 0.866 77 T HN 0.082 nan 8.240 nan 0.000 0.444 78 L N 0.185 121.376 121.223 -0.053 0.000 2.046 78 L HA -0.047 4.293 4.340 0.000 0.000 0.208 78 L C 2.844 179.694 176.870 -0.033 0.000 1.077 78 L CA 1.388 56.199 54.840 -0.047 0.000 0.747 78 L CB -0.363 41.662 42.059 -0.056 0.000 0.896 78 L HN 0.121 nan 8.230 nan 0.000 0.432 79 R N -0.451 120.031 120.500 -0.031 0.000 2.148 79 R HA -0.078 4.263 4.340 0.000 0.000 0.223 79 R C 0.826 177.117 176.300 -0.016 0.000 1.088 79 R CA 0.540 56.628 56.100 -0.020 0.000 0.985 79 R CB -0.236 30.053 30.300 -0.019 0.000 0.880 79 R HN 0.171 nan 8.270 nan 0.000 0.451 80 N N 1.453 120.143 118.700 -0.018 0.000 3.331 80 N HA -0.006 4.734 4.740 0.000 0.000 0.303 80 N C -1.293 174.210 175.510 -0.012 0.000 1.326 80 N CA -0.034 53.007 53.050 -0.014 0.000 1.207 80 N CB 0.221 38.699 38.487 -0.015 0.000 1.477 80 N HN 0.093 nan 8.380 nan 0.000 0.541 81 T N -3.597 110.951 114.554 -0.010 0.000 2.865 81 T HA 0.771 5.122 4.350 0.000 0.000 0.294 81 T C 0.728 175.425 174.700 -0.004 0.000 1.119 81 T CA -0.856 61.240 62.100 -0.007 0.000 1.007 81 T CB 1.310 70.174 68.868 -0.007 0.000 1.225 81 T HN 0.072 nan 8.240 nan 0.000 0.515 82 G N -0.479 108.321 108.800 -0.001 0.000 2.531 82 G HA2 0.366 4.326 3.960 0.000 0.000 0.253 82 G HA3 0.366 4.326 3.960 0.000 0.000 0.253 82 G C 0.632 175.532 174.900 0.000 0.000 1.439 82 G CA -0.009 45.091 45.100 -0.000 0.000 1.056 82 G HN 0.756 nan 8.290 nan 0.000 0.555 83 Q N -1.588 118.212 119.800 0.000 0.000 2.123 83 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 83 Q C 0.657 176.659 176.000 0.003 0.000 0.966 83 Q CA 0.888 56.692 55.803 0.001 0.000 0.845 83 Q CB -0.176 28.562 28.738 -0.000 0.000 0.907 83 Q HN 0.175 nan 8.270 nan 0.000 0.439 84 V N 0.990 120.906 119.914 0.004 0.000 2.459 84 V HA 0.472 4.592 4.120 0.000 0.000 0.295 84 V C -0.816 175.288 176.094 0.016 0.000 1.029 84 V CA -0.833 61.471 62.300 0.007 0.000 0.874 84 V CB 1.871 33.694 31.823 0.001 0.000 0.985 84 V HN -0.009 nan 8.190 nan 0.000 0.438 85 V N 4.032 123.962 119.914 0.027 0.000 2.540 85 V HA 0.387 4.507 4.120 0.000 0.000 0.302 85 V C -0.260 175.889 176.094 0.092 0.000 1.035 85 V CA -0.741 61.584 62.300 0.042 0.000 0.873 85 V CB 1.714 33.547 31.823 0.017 0.000 0.992 85 V HN 0.915 nan 8.190 nan 0.000 0.428 86 H N 5.369 124.422 119.070 -0.028 0.000 2.668 86 H HA 0.625 5.182 4.556 0.001 0.000 0.303 86 H C -1.265 174.032 175.328 -0.052 0.000 1.074 86 H CA -0.618 55.409 56.048 -0.034 0.000 1.406 86 H CB 0.847 30.590 29.762 -0.031 0.000 1.442 86 H HN 0.484 nan 8.280 nan 0.000 0.482 87 L N 6.111 127.290 121.223 -0.072 0.000 2.365 87 L HA 0.278 4.618 4.340 0.000 0.000 0.273 87 L C -1.000 175.675 176.870 -0.323 0.000 1.000 87 L CA -1.044 53.670 54.840 -0.209 0.000 0.819 87 L CB 2.085 44.068 42.059 -0.127 0.000 1.284 87 L HN 0.456 nan 8.230 nan 0.000 0.418 88 L N 3.986 124.990 121.223 -0.365 0.000 2.313 88 L HA 0.709 5.049 4.340 0.000 0.000 0.283 88 L C -1.105 175.537 176.870 -0.380 0.000 1.013 88 L CA -0.020 54.603 54.840 -0.361 0.000 0.816 88 L CB 1.404 43.277 42.059 -0.310 0.000 1.236 88 L HN 0.411 nan 8.230 nan 0.000 0.419 89 L N 3.598 124.493 121.223 -0.547 0.000 2.327 89 L HA 0.609 4.949 4.340 0.000 0.000 0.258 89 L C -0.623 175.991 176.870 -0.427 0.000 1.024 89 L CA -0.493 53.995 54.840 -0.587 0.000 0.825 89 L CB 1.970 43.453 42.059 -0.960 0.000 1.386 89 L HN 0.583 nan 8.230 nan 0.000 0.417 90 E N 1.445 121.538 120.200 -0.178 0.000 2.158 90 E HA 0.298 4.648 4.350 0.000 0.000 0.271 90 E C -1.021 175.712 176.600 0.221 0.000 0.911 90 E CA -0.994 55.425 56.400 0.031 0.000 0.767 90 E CB 1.568 31.276 29.700 0.013 0.000 1.120 90 E HN 0.402 nan 8.360 nan 0.000 0.405 91 K N 2.975 123.614 120.400 0.397 0.000 2.447 91 K HA 0.160 4.480 4.320 0.000 0.000 0.281 91 K C -0.004 176.725 176.600 0.215 0.000 1.031 91 K CA 0.304 56.813 56.287 0.370 0.000 1.019 91 K CB 0.670 33.303 32.500 0.221 0.000 0.918 91 K HN 0.571 nan 8.250 nan 0.000 0.476 92 G N 3.006 111.931 108.800 0.209 0.000 2.563 92 G HA2 0.147 4.107 3.960 0.000 0.000 0.283 92 G HA3 0.147 4.107 3.960 0.000 0.000 0.283 92 G C -0.693 174.267 174.900 0.099 0.000 1.309 92 G CA -0.623 44.576 45.100 0.166 0.000 1.022 92 G HN 0.609 nan 8.290 nan 0.000 0.501 93 Q N -0.164 119.680 119.800 0.074 0.000 2.368 93 Q HA 0.329 4.669 4.340 0.000 0.000 0.237 93 Q C 1.115 177.127 176.000 0.020 0.000 0.987 93 Q CA 0.411 56.237 55.803 0.039 0.000 0.896 93 Q CB 1.091 29.846 28.738 0.029 0.000 1.241 93 Q HN 1.079 nan 8.270 nan 0.000 0.485 94 S N 0.000 115.701 115.700 0.002 0.000 2.498 94 S HA 0.000 4.470 4.470 0.000 0.000 0.327 94 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 94 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517