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 1n36_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.661 123.230 120.570 -0.002 0.000 2.503 4 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 4 I C 0.040 176.156 176.117 -0.002 0.000 1.078 4 I CA -0.376 60.923 61.300 -0.002 0.000 1.184 4 I CB 0.846 38.844 38.000 -0.002 0.000 1.353 4 I HN -0.217 nan 8.210 nan 0.000 0.490 5 R N 5.867 126.366 120.500 -0.002 0.000 2.504 5 R HA 0.287 4.627 4.340 -0.000 0.000 0.291 5 R C -0.436 175.862 176.300 -0.003 0.000 0.974 5 R CA 0.463 56.562 56.100 -0.002 0.000 1.077 5 R CB 0.194 30.493 30.300 -0.002 0.000 0.926 5 R HN 0.585 nan 8.270 nan 0.000 0.407 6 I N 1.223 121.790 120.570 -0.003 0.000 2.521 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.277 6 I C -0.507 175.607 176.117 -0.005 0.000 1.054 6 I CA -0.840 60.457 61.300 -0.005 0.000 1.117 6 I CB 1.427 39.424 38.000 -0.005 0.000 1.217 6 I HN 0.249 nan 8.210 nan 0.000 0.469 7 K N 6.282 126.678 120.400 -0.007 0.000 2.098 7 K HA 0.849 5.169 4.320 -0.000 0.000 0.258 7 K C -1.088 175.504 176.600 -0.012 0.000 0.973 7 K CA -0.965 55.318 56.287 -0.007 0.000 0.898 7 K CB 2.036 34.532 32.500 -0.007 0.000 1.057 7 K HN 0.561 nan 8.250 nan 0.000 0.447 8 L N -0.559 120.656 121.223 -0.013 0.000 2.740 8 L HA 0.288 4.628 4.340 -0.000 0.000 0.250 8 L C -0.474 176.383 176.870 -0.021 0.000 0.997 8 L CA -1.056 53.770 54.840 -0.023 0.000 0.968 8 L CB 0.222 42.267 42.059 -0.023 0.000 1.248 8 L HN 0.484 nan 8.230 nan 0.000 0.476 9 R N 0.613 121.094 120.500 -0.031 0.000 2.801 9 R HA 0.909 5.249 4.340 -0.000 0.000 0.273 9 R C 0.198 176.462 176.300 -0.061 0.000 1.080 9 R CA 0.093 56.181 56.100 -0.021 0.000 1.197 9 R CB 0.412 30.687 30.300 -0.041 0.000 1.109 9 R HN 0.802 nan 8.270 nan 0.000 0.535 10 G N -1.319 107.472 108.800 -0.016 0.000 2.561 10 G HA2 0.464 4.424 3.960 -0.000 0.000 0.310 10 G HA3 0.464 4.424 3.960 -0.000 0.000 0.310 10 G C -0.753 174.223 174.900 0.126 0.000 1.292 10 G CA -0.785 44.263 45.100 -0.087 0.000 0.811 10 G HN 0.468 nan 8.290 nan 0.000 0.482 11 F N -0.808 119.189 119.950 0.078 0.000 2.711 11 F HA 0.316 4.843 4.527 -0.000 0.000 0.296 11 F C 0.707 176.472 175.800 -0.059 0.000 1.096 11 F CA -0.158 57.916 58.000 0.122 0.000 1.280 11 F CB 1.278 40.308 39.000 0.051 0.000 1.060 11 F HN 0.225 nan 8.300 nan 0.000 0.608 12 D N -0.212 120.122 120.400 -0.110 0.000 2.248 12 D HA 0.087 4.727 4.640 -0.000 0.000 0.246 12 D C 0.628 176.654 176.300 -0.455 0.000 1.027 12 D CA -0.213 53.606 54.000 -0.302 0.000 0.853 12 D CB 1.461 42.169 40.800 -0.155 0.000 1.243 12 D HN 0.160 nan 8.370 nan 0.000 0.462 13 H N 2.959 121.844 119.070 -0.309 0.000 2.326 13 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 13 H C 1.327 176.586 175.328 -0.114 0.000 1.081 13 H CA 1.510 57.428 56.048 -0.217 0.000 1.334 13 H CB -0.083 29.652 29.762 -0.046 0.000 1.385 13 H HN 0.328 nan 8.280 nan 0.000 0.504 14 K N -0.295 120.380 120.400 0.458 0.000 2.358 14 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 14 K C 1.243 177.890 176.600 0.079 0.000 1.030 14 K CA 0.249 56.629 56.287 0.154 0.000 1.097 14 K CB 0.548 33.098 32.500 0.083 0.000 0.862 14 K HN 0.243 nan 8.250 nan 0.000 0.534 15 T N 1.546 116.133 114.554 0.055 0.000 2.623 15 T HA -0.110 4.240 4.350 -0.000 0.000 0.254 15 T C 1.588 176.286 174.700 -0.003 0.000 1.075 15 T CA 1.123 63.231 62.100 0.013 0.000 1.177 15 T CB -0.275 68.587 68.868 -0.009 0.000 0.869 15 T HN 0.199 nan 8.240 nan 0.000 0.403 16 L N 1.260 122.466 121.223 -0.029 0.000 1.991 16 L HA -0.265 4.075 4.340 -0.000 0.000 0.221 16 L C 2.534 179.394 176.870 -0.016 0.000 1.079 16 L CA 2.177 56.997 54.840 -0.034 0.000 0.778 16 L CB -0.586 41.434 42.059 -0.065 0.000 0.893 16 L HN 0.403 nan 8.230 nan 0.000 0.437 17 D N -0.509 119.886 120.400 -0.009 0.000 2.157 17 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 17 D C 1.834 178.136 176.300 0.002 0.000 1.004 17 D CA 2.045 56.047 54.000 0.002 0.000 0.854 17 D CB 0.217 41.023 40.800 0.011 0.000 0.936 17 D HN 0.561 nan 8.370 nan 0.000 0.446 18 A N -0.026 122.797 122.820 0.006 0.000 1.943 18 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 18 A C 2.199 179.783 177.584 0.001 0.000 1.181 18 A CA 1.407 53.446 52.037 0.004 0.000 0.653 18 A CB -0.559 18.446 19.000 0.009 0.000 0.833 18 A HN 0.281 nan 8.150 nan 0.000 0.451 19 S N -0.499 115.200 115.700 -0.001 0.000 2.484 19 S HA -0.047 4.423 4.470 -0.000 0.000 0.250 19 S C 1.363 175.960 174.600 -0.006 0.000 0.995 19 S CA 1.886 60.083 58.200 -0.004 0.000 0.967 19 S CB -0.269 62.925 63.200 -0.009 0.000 0.752 19 S HN 1.018 nan 8.310 nan 0.000 0.517 20 A N -0.491 122.326 122.820 -0.005 0.000 2.377 20 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 20 A C 1.485 179.067 177.584 -0.003 0.000 1.359 20 A CA 0.465 52.500 52.037 -0.005 0.000 1.026 20 A CB -0.349 18.647 19.000 -0.006 0.000 1.224 20 A HN 0.448 nan 8.150 nan 0.000 0.528 21 Q N 1.048 120.847 119.800 -0.002 0.000 2.576 21 Q HA -0.024 4.316 4.340 -0.000 0.000 0.218 21 Q C 1.079 177.079 176.000 -0.001 0.000 0.983 21 Q CA 1.495 57.297 55.803 -0.001 0.000 0.920 21 Q CB -0.581 28.156 28.738 -0.001 0.000 0.973 21 Q HN 0.681 nan 8.270 nan 0.000 0.528 22 K N -1.191 119.208 120.400 -0.001 0.000 2.353 22 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 22 K C -0.443 176.156 176.600 -0.002 0.000 1.031 22 K CA -0.053 56.234 56.287 -0.001 0.000 1.079 22 K CB 0.874 33.373 32.500 -0.001 0.000 0.857 22 K HN 0.066 nan 8.250 nan 0.000 0.535 23 I N 1.319 121.888 120.570 -0.002 0.000 2.517 23 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 23 I C 0.123 176.239 176.117 -0.002 0.000 1.149 23 I CA -0.037 61.262 61.300 -0.002 0.000 1.189 23 I CB 0.494 38.492 38.000 -0.003 0.000 1.641 23 I HN -0.182 nan 8.210 nan 0.000 0.560 24 V N 1.051 120.964 119.914 -0.002 0.000 5.699 24 V HA 0.106 4.226 4.120 -0.000 0.000 0.097 24 V C 1.533 177.626 176.094 -0.001 0.000 0.952 24 V CA -0.198 62.101 62.300 -0.001 0.000 1.203 24 V CB -0.176 31.646 31.823 -0.001 0.000 1.952 24 V HN 0.325 nan 8.190 nan 0.000 0.563 25 E N 1.411 121.610 120.200 -0.001 0.000 2.338 25 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 25 E C 1.973 178.572 176.600 -0.001 0.000 1.007 25 E CA 1.100 57.499 56.400 -0.001 0.000 0.849 25 E CB -0.161 29.539 29.700 -0.001 0.000 0.774 25 E HN 0.572 nan 8.360 nan 0.000 0.506 26 A N 1.972 124.791 122.820 -0.001 0.000 1.851 26 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 26 A C 2.406 179.990 177.584 -0.001 0.000 1.195 26 A CA 1.674 53.711 52.037 -0.001 0.000 0.622 26 A CB -0.716 18.283 19.000 -0.001 0.000 0.831 26 A HN 0.299 nan 8.150 nan 0.000 0.444 27 A N -0.969 121.850 122.820 -0.001 0.000 2.248 27 A HA -0.017 4.303 4.320 -0.000 0.000 0.210 27 A C 1.942 179.525 177.584 -0.001 0.000 1.174 27 A CA 1.119 53.155 52.037 -0.001 0.000 0.750 27 A CB -0.545 18.455 19.000 -0.001 0.000 0.780 27 A HN 0.532 nan 8.150 nan 0.000 0.478 28 R N 0.266 120.766 120.500 -0.001 0.000 2.320 28 R HA 0.065 4.405 4.340 -0.000 0.000 0.211 28 R C 0.865 177.165 176.300 -0.001 0.000 0.931 28 R CA 0.664 56.764 56.100 -0.001 0.000 1.071 28 R CB -0.057 30.243 30.300 -0.001 0.000 1.025 28 R HN 0.590 nan 8.270 nan 0.000 0.495 29 R N -1.332 119.168 120.500 -0.001 0.000 2.559 29 R HA 0.168 4.508 4.340 -0.000 0.000 0.448 29 R C -0.070 176.229 176.300 -0.001 0.000 0.953 29 R CA 0.218 56.318 56.100 -0.001 0.000 1.086 29 R CB 0.331 30.631 30.300 -0.001 0.000 1.491 29 R HN 0.137 nan 8.270 nan 0.000 0.597 30 S N -1.997 113.703 115.700 -0.001 0.000 3.552 30 S HA 0.188 4.658 4.470 -0.000 0.000 0.251 30 S C 1.648 176.248 174.600 -0.001 0.000 1.119 30 S CA 0.368 58.568 58.200 -0.001 0.000 0.830 30 S CB 0.004 63.204 63.200 -0.001 0.000 0.946 30 S HN 0.238 nan 8.310 nan 0.000 0.470 31 G N 0.647 109.446 108.800 -0.001 0.000 2.838 31 G HA2 0.597 4.557 3.960 -0.000 0.000 0.210 31 G HA3 0.597 4.557 3.960 -0.000 0.000 0.210 31 G C 0.862 175.762 174.900 -0.001 0.000 1.153 31 G CA 0.469 45.568 45.100 -0.001 0.000 0.778 31 G HN 1.491 nan 8.290 nan 0.000 0.539 32 A N -2.389 120.430 122.820 -0.001 0.000 3.450 32 A HA 0.095 4.415 4.320 -0.000 0.000 0.197 32 A C 0.358 177.941 177.584 -0.001 0.000 1.272 32 A CA 1.070 53.107 52.037 -0.001 0.000 1.245 32 A CB -0.584 18.416 19.000 -0.001 0.000 0.858 32 A HN 0.430 nan 8.150 nan 0.000 0.429 33 Q N -2.320 117.479 119.800 -0.001 0.000 2.721 33 Q HA 0.606 4.946 4.340 -0.000 0.000 0.359 33 Q C -0.670 175.330 176.000 -0.001 0.000 0.707 33 Q CA 0.204 56.007 55.803 -0.001 0.000 0.900 33 Q CB 1.848 30.586 28.738 -0.001 0.000 1.200 33 Q HN 1.524 nan 8.270 nan 0.000 0.504 34 V N -2.501 117.413 119.914 -0.001 0.000 3.145 34 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 34 V C -0.193 175.901 176.094 -0.000 0.000 1.238 34 V CA -0.588 61.712 62.300 -0.001 0.000 1.066 34 V CB 1.815 33.638 31.823 -0.001 0.000 1.144 34 V HN 0.671 nan 8.190 nan 0.000 0.465 35 S N 0.081 115.780 115.700 -0.000 0.000 2.568 35 S HA 0.583 5.053 4.470 -0.000 0.000 0.232 35 S C 0.684 175.284 174.600 0.001 0.000 0.975 35 S CA 0.432 58.632 58.200 0.000 0.000 0.949 35 S CB -0.346 62.854 63.200 0.000 0.000 0.829 35 S HN 1.947 nan 8.310 nan 0.000 0.479 36 G N 3.424 112.224 108.800 0.000 0.000 2.819 36 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.682 36 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.682 36 G C -3.120 171.781 174.900 0.001 0.000 1.481 36 G CA -1.037 44.064 45.100 0.000 0.000 0.904 36 G HN 0.112 nan 8.290 nan 0.000 0.563 37 P HA 0.236 nan 4.420 nan 0.000 0.263 37 P C 0.487 177.790 177.300 0.004 0.000 1.601 37 P CA -0.020 63.081 63.100 0.002 0.000 1.161 37 P CB -0.375 31.326 31.700 0.001 0.000 1.730 38 I N 5.259 125.832 120.570 0.005 0.000 2.581 38 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 38 I C -1.192 174.933 176.117 0.012 0.000 1.129 38 I CA -1.902 59.402 61.300 0.007 0.000 1.397 38 I CB 0.058 38.062 38.000 0.006 0.000 1.399 38 I HN 0.100 nan 8.210 nan 0.000 0.537 39 P HA -0.123 nan 4.420 nan 0.000 0.203 39 P C -0.091 177.226 177.300 0.028 0.000 0.967 39 P CA 0.393 63.506 63.100 0.022 0.000 0.946 39 P CB 0.211 31.922 31.700 0.019 0.000 0.690 40 L N -3.304 117.934 121.223 0.025 0.000 2.053 40 L HA -0.039 4.301 4.340 -0.000 0.000 0.572 40 L C -2.586 174.304 176.870 0.032 0.000 1.000 40 L CA -1.006 53.849 54.840 0.025 0.000 1.241 40 L CB -0.475 41.599 42.059 0.024 0.000 1.982 40 L HN 0.134 nan 8.230 nan 0.000 1.021 41 P HA 0.021 nan 4.420 nan 0.000 0.261 41 P C -0.287 177.025 177.300 0.020 0.000 1.183 41 P CA 0.295 63.407 63.100 0.020 0.000 0.761 41 P CB 0.462 32.168 31.700 0.011 0.000 0.785 42 T N 4.901 119.467 114.554 0.020 0.000 2.856 42 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 42 T C 0.650 175.333 174.700 -0.028 0.000 0.980 42 T CA -0.394 61.704 62.100 -0.002 0.000 1.091 42 T CB 0.751 69.603 68.868 -0.028 0.000 0.936 42 T HN 0.297 nan 8.240 nan 0.000 0.503 43 R N 1.381 121.862 120.500 -0.032 0.000 2.668 43 R HA 0.779 5.119 4.340 -0.000 0.000 0.279 43 R C -0.764 175.510 176.300 -0.044 0.000 0.976 43 R CA -0.755 55.327 56.100 -0.031 0.000 0.978 43 R CB 1.499 31.790 30.300 -0.015 0.000 1.133 43 R HN 0.383 nan 8.270 nan 0.000 0.484 44 V N 1.455 121.343 119.914 -0.043 0.000 3.158 44 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 44 V C -0.537 175.523 176.094 -0.056 0.000 1.181 44 V CA -1.231 61.042 62.300 -0.045 0.000 1.054 44 V CB 2.130 33.917 31.823 -0.059 0.000 1.085 44 V HN 0.721 nan 8.190 nan 0.000 0.446 45 R N 1.208 121.664 120.500 -0.074 0.000 2.854 45 R HA 0.818 5.158 4.340 -0.000 0.000 0.271 45 R C -1.078 174.960 176.300 -0.437 0.000 0.994 45 R CA -0.893 55.083 56.100 -0.206 0.000 0.945 45 R CB 2.199 32.465 30.300 -0.055 0.000 1.194 45 R HN 0.752 nan 8.270 nan 0.000 0.476 46 R N -0.060 119.918 120.500 -0.870 0.000 2.764 46 R HA 0.537 4.877 4.340 -0.000 0.000 0.270 46 R C -0.454 175.051 176.300 -1.323 0.000 1.014 46 R CA -0.578 55.026 56.100 -0.827 0.000 0.904 46 R CB 1.283 31.428 30.300 -0.257 0.000 1.236 46 R HN 0.559 nan 8.270 nan 0.000 0.466 47 F N -1.635 118.411 119.950 0.160 0.000 2.897 47 F HA 0.082 4.609 4.527 -0.000 0.000 0.377 47 F C 0.114 175.956 175.800 0.070 0.000 0.917 47 F CA -0.481 57.591 58.000 0.121 0.000 1.079 47 F CB 0.350 39.438 39.000 0.148 0.000 1.068 47 F HN 0.430 nan 8.300 nan 0.000 0.581 48 T N 3.169 117.829 114.554 0.176 0.000 2.129 48 T HA 0.038 4.388 4.350 -0.000 0.000 0.666 48 T C -0.200 174.464 174.700 -0.060 0.000 0.984 48 T CA 0.225 62.266 62.100 -0.099 0.000 3.790 48 T CB -1.284 67.367 68.868 -0.361 0.000 1.250 48 T HN 0.121 nan 8.240 nan 0.000 0.264 49 V N 3.328 123.209 119.914 -0.055 0.000 2.960 49 V HA 0.562 4.682 4.120 -0.000 0.000 0.315 49 V C 0.833 176.891 176.094 -0.059 0.000 1.087 49 V CA -1.633 60.652 62.300 -0.025 0.000 0.982 49 V CB 2.156 34.004 31.823 0.041 0.000 1.039 49 V HN 0.909 nan 8.190 nan 0.000 0.437 50 I N 2.733 123.282 120.570 -0.035 0.000 2.769 50 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 50 I C 0.709 176.806 176.117 -0.033 0.000 1.173 50 I CA 0.096 61.377 61.300 -0.031 0.000 1.389 50 I CB -0.026 37.967 38.000 -0.013 0.000 1.404 50 I HN 0.637 nan 8.210 nan 0.000 0.544 51 R N 6.515 126.987 120.500 -0.046 0.000 2.449 51 R HA 0.292 4.632 4.340 -0.000 0.000 0.296 51 R C 0.592 176.850 176.300 -0.070 0.000 1.047 51 R CA 0.530 56.599 56.100 -0.053 0.000 1.018 51 R CB 0.225 30.492 30.300 -0.056 0.000 0.962 51 R HN 1.011 nan 8.270 nan 0.000 0.428 52 G N 4.742 113.505 108.800 -0.061 0.000 3.051 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G C -2.091 172.770 174.900 -0.065 0.000 1.461 52 G CA -1.015 44.037 45.100 -0.080 0.000 1.129 52 G HN 0.456 nan 8.290 nan 0.000 0.601 53 P HA 0.504 nan 4.420 nan 0.000 0.282 53 P C 0.509 177.916 177.300 0.177 0.000 1.286 53 P CA -0.008 63.147 63.100 0.091 0.000 0.777 53 P CB 0.225 32.029 31.700 0.173 0.000 1.184 54 F N -2.431 117.511 119.950 -0.013 0.000 2.012 54 F HA -0.268 4.259 4.527 -0.000 0.000 0.393 54 F C 1.652 177.559 175.800 0.179 0.000 1.147 54 F CA 1.261 59.292 58.000 0.051 0.000 1.266 54 F CB -1.230 37.802 39.000 0.053 0.000 2.028 54 F HN 0.572 nan 8.300 nan 0.000 0.726 55 K N 1.597 122.152 120.400 0.258 0.000 2.583 55 K HA -0.361 3.959 4.320 -0.000 0.000 0.123 55 K C 1.058 177.880 176.600 0.370 0.000 1.337 55 K CA 1.445 57.885 56.287 0.255 0.000 0.795 55 K CB -0.597 32.024 32.500 0.201 0.000 0.495 55 K HN 0.932 nan 8.250 nan 0.000 1.042 56 H N -0.762 118.324 119.070 0.027 0.000 4.080 56 H HA -0.360 4.196 4.556 -0.000 0.000 0.083 56 H C 1.588 176.913 175.328 -0.005 0.000 0.599 56 H CA 2.057 58.113 56.048 0.013 0.000 1.322 56 H CB -1.108 28.667 29.762 0.022 0.000 1.340 56 H HN 0.766 nan 8.280 nan 0.000 0.865 57 K N 0.270 120.761 120.400 0.151 0.000 2.844 57 K HA -0.258 4.062 4.320 -0.000 0.000 0.177 57 K C -0.749 175.870 176.600 0.031 0.000 0.804 57 K CA 1.997 58.315 56.287 0.052 0.000 0.458 57 K CB -1.496 31.018 32.500 0.025 0.000 0.759 57 K HN 0.600 nan 8.250 nan 0.000 0.761 58 D N 1.557 121.964 120.400 0.012 0.000 7.487 58 D HA -0.123 4.517 4.640 -0.000 0.000 0.225 58 D C 0.436 176.733 176.300 -0.006 0.000 1.430 58 D CA 1.440 55.438 54.000 -0.004 0.000 1.103 58 D CB -0.769 40.029 40.800 -0.004 0.000 1.630 58 D HN 0.569 nan 8.370 nan 0.000 0.933 59 S N -1.373 114.309 115.700 -0.031 0.000 4.054 59 S HA -0.051 4.419 4.470 -0.000 0.000 0.092 59 S C 1.239 175.780 174.600 -0.097 0.000 0.837 59 S CA -0.543 57.630 58.200 -0.046 0.000 1.266 59 S CB 0.024 63.217 63.200 -0.013 0.000 0.808 59 S HN 0.172 nan 8.310 nan 0.000 0.746 60 R N 2.340 122.771 120.500 -0.115 0.000 2.445 60 R HA -0.178 4.162 4.340 -0.000 0.000 0.259 60 R C 0.474 176.620 176.300 -0.258 0.000 1.064 60 R CA 2.220 58.219 56.100 -0.168 0.000 0.969 60 R CB -1.169 29.017 30.300 -0.190 0.000 0.865 60 R HN 0.962 nan 8.270 nan 0.000 0.486 61 E N -0.877 119.146 120.200 -0.294 0.000 7.548 61 E HA -0.211 4.139 4.350 -0.000 0.000 0.443 61 E C -1.200 175.111 176.600 -0.481 0.000 0.387 61 E CA 0.192 56.385 56.400 -0.346 0.000 0.714 61 E CB -0.211 29.264 29.700 -0.375 0.000 0.961 61 E HN 0.411 nan 8.360 nan 0.000 0.264 62 H N 3.743 122.655 119.070 -0.262 0.000 2.511 62 H HA 0.464 5.019 4.556 -0.000 0.000 0.346 62 H C -0.211 175.040 175.328 -0.128 0.000 1.128 62 H CA 0.233 56.184 56.048 -0.161 0.000 1.342 62 H CB 0.567 30.301 29.762 -0.046 0.000 1.470 62 H HN 0.342 nan 8.280 nan 0.000 0.546 63 F N 1.636 121.743 119.950 0.262 0.000 2.612 63 F HA 0.160 4.687 4.527 -0.000 0.000 0.332 63 F C 0.699 176.641 175.800 0.238 0.000 1.167 63 F CA -0.658 57.490 58.000 0.247 0.000 0.970 63 F CB 1.778 40.969 39.000 0.320 0.000 1.234 63 F HN 0.510 nan 8.300 nan 0.000 0.453 64 E N 2.948 123.356 120.200 0.347 0.000 4.416 64 E HA 0.601 4.951 4.350 -0.000 0.000 0.416 64 E C -0.967 175.754 176.600 0.201 0.000 1.099 64 E CA -0.851 55.654 56.400 0.175 0.000 2.560 64 E CB 1.575 31.331 29.700 0.092 0.000 1.873 64 E HN 0.516 nan 8.360 nan 0.000 0.726 65 L N -0.005 121.278 121.223 0.100 0.000 5.392 65 L HA 0.082 4.422 4.340 -0.000 0.000 0.242 65 L C -1.886 175.020 176.870 0.061 0.000 1.154 65 L CA -0.157 54.731 54.840 0.081 0.000 0.928 65 L CB 0.312 42.479 42.059 0.180 0.000 1.635 65 L HN 0.435 nan 8.230 nan 0.000 0.382 66 R N 2.490 123.016 120.500 0.044 0.000 2.562 66 R HA 0.577 4.917 4.340 -0.000 0.000 0.298 66 R C 0.194 176.541 176.300 0.079 0.000 0.961 66 R CA -0.161 55.863 56.100 -0.127 0.000 0.881 66 R CB 1.949 31.889 30.300 -0.600 0.000 1.159 66 R HN 0.631 nan 8.270 nan 0.000 0.450 67 T N -1.815 112.750 114.554 0.019 0.000 3.258 67 T HA 0.097 4.447 4.350 -0.000 0.000 0.263 67 T C 0.355 175.113 174.700 0.096 0.000 0.983 67 T CA -0.623 61.532 62.100 0.091 0.000 0.907 67 T CB -0.446 68.443 68.868 0.036 0.000 1.096 67 T HN 0.575 nan 8.240 nan 0.000 0.556 68 H N 3.068 122.173 119.070 0.059 0.000 3.017 68 H HA -0.108 4.448 4.556 -0.000 0.000 0.204 68 H C -0.046 175.289 175.328 0.012 0.000 0.671 68 H CA 0.243 56.316 56.048 0.042 0.000 1.460 68 H CB -0.703 29.097 29.762 0.063 0.000 1.419 68 H HN 0.611 nan 8.280 nan 0.000 0.428 69 N N 4.135 122.897 118.700 0.103 0.000 2.475 69 N HA 0.168 4.908 4.740 -0.000 0.000 0.267 69 N C -0.223 175.321 175.510 0.057 0.000 1.169 69 N CA -0.322 52.761 53.050 0.055 0.000 0.947 69 N CB 1.018 39.522 38.487 0.028 0.000 1.061 69 N HN 0.482 nan 8.380 nan 0.000 0.466 70 R N 1.142 121.664 120.500 0.037 0.000 2.854 70 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 70 R C -1.075 175.233 176.300 0.013 0.000 0.994 70 R CA -1.112 55.005 56.100 0.029 0.000 0.945 70 R CB 1.704 32.019 30.300 0.026 0.000 1.194 70 R HN 0.377 nan 8.270 nan 0.000 0.476 71 L N 1.341 122.571 121.223 0.011 0.000 2.415 71 L HA 0.484 4.824 4.340 -0.000 0.000 0.256 71 L C -0.181 176.692 176.870 0.004 0.000 1.010 71 L CA -0.440 54.403 54.840 0.006 0.000 0.826 71 L CB 2.520 44.583 42.059 0.006 0.000 1.405 71 L HN 0.574 nan 8.230 nan 0.000 0.410 72 V N -0.447 119.468 119.914 0.002 0.000 3.213 72 V HA 0.117 4.237 4.120 -0.000 0.000 0.260 72 V C -0.393 175.701 176.094 0.000 0.000 1.663 72 V CA -0.164 62.137 62.300 0.001 0.000 1.026 72 V CB 0.397 32.220 31.823 -0.000 0.000 0.874 72 V HN 0.857 nan 8.190 nan 0.000 0.410 73 D N 2.558 122.958 120.400 -0.000 0.000 7.273 73 D HA -0.215 4.425 4.640 -0.000 0.000 0.120 73 D C 0.044 176.343 176.300 -0.001 0.000 0.934 73 D CA 0.786 54.786 54.000 -0.001 0.000 0.889 73 D CB -0.006 40.793 40.800 -0.000 0.000 1.517 73 D HN 0.633 nan 8.370 nan 0.000 0.854 74 I N 2.021 122.590 120.570 -0.001 0.000 2.496 74 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 74 I C 1.142 177.258 176.117 -0.001 0.000 1.080 74 I CA -0.658 60.641 61.300 -0.001 0.000 1.404 74 I CB 0.670 38.669 38.000 -0.002 0.000 1.403 74 I HN 0.275 nan 8.210 nan 0.000 0.539 75 I N 6.471 127.041 120.570 -0.001 0.000 2.371 75 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 75 I C -0.257 175.859 176.117 -0.001 0.000 1.028 75 I CA 0.076 61.376 61.300 -0.001 0.000 1.345 75 I CB 0.139 38.139 38.000 -0.001 0.000 1.407 75 I HN 0.879 nan 8.210 nan 0.000 0.501 76 N N 5.994 124.694 118.700 -0.001 0.000 4.004 76 N HA -0.128 4.612 4.740 -0.000 0.000 0.308 76 N C -2.620 172.889 175.510 -0.001 0.000 2.168 76 N CA -0.440 52.609 53.050 -0.001 0.000 2.861 76 N CB -0.551 37.936 38.487 -0.001 0.000 0.389 76 N HN 0.342 nan 8.380 nan 0.000 0.708 77 P HA 0.238 nan 4.420 nan 0.000 0.329 77 P C -0.141 177.158 177.300 -0.001 0.000 1.319 77 P CA 0.344 63.443 63.100 -0.001 0.000 0.742 77 P CB 0.669 32.368 31.700 -0.001 0.000 1.564 78 N N -4.247 114.452 118.700 -0.001 0.000 2.463 78 N HA -0.059 4.681 4.740 -0.000 0.000 0.243 78 N C 0.611 176.120 175.510 -0.001 0.000 1.465 78 N CA 0.510 53.559 53.050 -0.001 0.000 2.304 78 N CB -0.449 38.037 38.487 -0.001 0.000 1.407 78 N HN 0.298 nan 8.380 nan 0.000 0.935 79 R N 0.132 120.632 120.500 -0.001 0.000 4.115 79 R HA -0.266 4.074 4.340 -0.000 0.000 0.417 79 R C 0.980 177.279 176.300 -0.001 0.000 0.756 79 R CA 2.400 58.499 56.100 -0.001 0.000 1.709 79 R CB -1.439 28.860 30.300 -0.001 0.000 2.307 79 R HN 0.185 nan 8.270 nan 0.000 0.451 80 K N -1.109 119.291 120.400 -0.001 0.000 2.167 80 K HA 0.192 4.512 4.320 -0.000 0.000 0.203 80 K C 1.745 178.344 176.600 -0.001 0.000 1.052 80 K CA 1.838 58.125 56.287 -0.001 0.000 0.956 80 K CB -0.354 32.145 32.500 -0.001 0.000 0.735 80 K HN 0.372 nan 8.250 nan 0.000 0.451 81 T N 0.522 115.076 114.554 -0.001 0.000 2.735 81 T HA 0.069 4.419 4.350 -0.000 0.000 0.256 81 T C 1.640 176.340 174.700 -0.001 0.000 1.042 81 T CA 0.940 63.040 62.100 -0.001 0.000 1.147 81 T CB -0.131 68.737 68.868 -0.001 0.000 0.865 81 T HN 0.080 nan 8.240 nan 0.000 0.421 82 I N 0.858 121.428 120.570 -0.002 0.000 2.399 82 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 82 I C 2.294 178.410 176.117 -0.002 0.000 1.146 82 I CA 1.390 62.689 61.300 -0.002 0.000 1.412 82 I CB -0.219 37.780 38.000 -0.002 0.000 1.076 82 I HN 0.259 nan 8.210 nan 0.000 0.432 83 E N -0.119 120.080 120.200 -0.001 0.000 2.244 83 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 83 E C 0.891 177.490 176.600 -0.001 0.000 0.939 83 E CA 0.193 56.592 56.400 -0.001 0.000 0.884 83 E CB 0.217 29.917 29.700 -0.001 0.000 0.850 83 E HN 0.287 nan 8.360 nan 0.000 0.481 84 Q N 0.943 120.742 119.800 -0.001 0.000 2.815 84 Q HA 0.157 4.497 4.340 -0.000 0.000 0.235 84 Q C -0.565 175.434 176.000 -0.002 0.000 1.354 84 Q CA 0.242 56.044 55.803 -0.001 0.000 0.953 84 Q CB -0.273 28.464 28.738 -0.001 0.000 1.613 84 Q HN 0.269 nan 8.270 nan 0.000 0.572 85 L N -0.010 121.212 121.223 -0.002 0.000 3.688 85 L HA -0.190 4.150 4.340 -0.000 0.000 0.398 85 L C 0.421 177.289 176.870 -0.002 0.000 1.087 85 L CA -0.403 54.436 54.840 -0.002 0.000 1.089 85 L CB -1.475 40.583 42.059 -0.002 0.000 1.948 85 L HN 0.469 nan 8.230 nan 0.000 0.512 86 M N 0.841 120.440 119.600 -0.002 0.000 1.902 86 M HA 0.033 4.513 4.480 -0.000 0.000 0.102 86 M C 1.814 178.113 176.300 -0.003 0.000 0.914 86 M CA 2.540 57.838 55.300 -0.002 0.000 0.660 86 M CB -0.185 32.413 32.600 -0.002 0.000 0.570 86 M HN 0.264 nan 8.290 nan 0.000 0.355 87 T N 0.312 114.865 114.554 -0.003 0.000 3.434 87 T HA 0.276 4.626 4.350 -0.000 0.000 0.249 87 T C 0.479 175.178 174.700 -0.003 0.000 1.050 87 T CA -0.082 62.017 62.100 -0.003 0.000 0.952 87 T CB -1.491 67.375 68.868 -0.003 0.000 1.046 87 T HN 0.409 nan 8.240 nan 0.000 0.590 88 L N 3.622 124.843 121.223 -0.002 0.000 2.388 88 L HA 0.184 4.524 4.340 -0.000 0.000 0.252 88 L C 0.400 177.268 176.870 -0.002 0.000 1.357 88 L CA -0.567 54.272 54.840 -0.002 0.000 1.214 88 L CB -0.938 41.119 42.059 -0.002 0.000 1.392 88 L HN 0.391 nan 8.230 nan 0.000 0.432 89 D N 0.887 121.285 120.400 -0.003 0.000 2.440 89 D HA 0.377 5.017 4.640 -0.000 0.000 0.269 89 D C 0.679 176.978 176.300 -0.002 0.000 1.249 89 D CA -0.600 53.398 54.000 -0.003 0.000 1.055 89 D CB 2.012 42.809 40.800 -0.004 0.000 1.104 89 D HN 0.207 nan 8.370 nan 0.000 0.561 90 L N -2.773 118.448 121.223 -0.003 0.000 1.355 90 L HA 0.056 4.396 4.340 -0.000 0.000 0.124 90 L C -2.014 174.855 176.870 -0.001 0.000 1.354 90 L CA -0.408 54.431 54.840 -0.002 0.000 1.228 90 L CB -0.815 41.244 42.059 -0.001 0.000 2.529 90 L HN 0.423 nan 8.230 nan 0.000 0.476 91 P HA 0.210 nan 4.420 nan 0.000 0.270 91 P C -0.494 176.804 177.300 -0.003 0.000 1.223 91 P CA 0.257 63.355 63.100 -0.003 0.000 0.785 91 P CB 1.704 33.400 31.700 -0.006 0.000 0.923 92 T N -0.176 114.378 114.554 -0.001 0.000 3.177 92 T HA 0.134 4.484 4.350 -0.000 0.000 0.262 92 T C 1.722 176.425 174.700 0.004 0.000 0.959 92 T CA 0.704 62.805 62.100 0.001 0.000 0.996 92 T CB -0.579 68.293 68.868 0.006 0.000 1.185 92 T HN 0.544 nan 8.240 nan 0.000 0.486 93 G N 1.686 110.492 108.800 0.010 0.000 2.535 93 G HA2 0.129 4.089 3.960 -0.000 0.000 0.218 93 G HA3 0.129 4.089 3.960 -0.000 0.000 0.218 93 G C 0.507 175.404 174.900 -0.005 0.000 1.122 93 G CA 0.692 45.806 45.100 0.023 0.000 0.769 93 G HN 0.429 nan 8.290 nan 0.000 0.549 94 V N -0.253 119.645 119.914 -0.027 0.000 3.113 94 V HA 0.596 4.716 4.120 -0.000 0.000 0.316 94 V C -0.318 175.743 176.094 -0.055 0.000 1.125 94 V CA -1.113 61.152 62.300 -0.058 0.000 1.026 94 V CB 2.070 33.864 31.823 -0.048 0.000 1.080 94 V HN 0.310 nan 8.190 nan 0.000 0.444 95 E N 1.628 121.785 120.200 -0.071 0.000 2.316 95 E HA 0.734 5.084 4.350 -0.000 0.000 0.258 95 E C -1.331 175.243 176.600 -0.044 0.000 0.952 95 E CA -0.957 55.409 56.400 -0.056 0.000 0.818 95 E CB 2.252 31.910 29.700 -0.070 0.000 1.260 95 E HN 0.550 nan 8.360 nan 0.000 0.416 96 I N -0.132 120.418 120.570 -0.033 0.000 2.802 96 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 96 I C -0.484 175.620 176.117 -0.021 0.000 1.176 96 I CA -0.947 60.339 61.300 -0.025 0.000 1.025 96 I CB 2.350 40.339 38.000 -0.018 0.000 1.243 96 I HN 0.297 nan 8.210 nan 0.000 0.424 97 E N 4.711 124.900 120.200 -0.017 0.000 2.165 97 E HA 0.459 4.809 4.350 -0.000 0.000 0.266 97 E C -1.328 175.266 176.600 -0.010 0.000 0.889 97 E CA -0.799 55.593 56.400 -0.014 0.000 0.756 97 E CB 2.469 32.161 29.700 -0.013 0.000 1.131 97 E HN 0.379 nan 8.360 nan 0.000 0.411 98 I N 0.928 121.493 120.570 -0.009 0.000 2.354 98 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 98 I C 0.041 176.155 176.117 -0.005 0.000 0.989 98 I CA -0.620 60.676 61.300 -0.007 0.000 1.188 98 I CB 0.902 38.898 38.000 -0.006 0.000 1.342 98 I HN 0.220 nan 8.210 nan 0.000 0.457 99 K N 3.467 123.864 120.400 -0.004 0.000 2.533 99 K HA 0.953 5.273 4.320 -0.000 0.000 0.284 99 K C -0.528 176.070 176.600 -0.003 0.000 1.025 99 K CA -0.616 55.669 56.287 -0.004 0.000 0.900 99 K CB 2.247 34.745 32.500 -0.003 0.000 1.519 99 K HN 0.955 nan 8.250 nan 0.000 0.432 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658