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 1o4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.505 174.600 -0.158 0.000 1.055 1 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 I N 1.302 121.738 120.570 -0.224 0.000 2.716 2 I HA 0.100 4.278 4.170 0.013 0.000 0.259 2 I C 1.563 177.419 176.117 -0.436 0.000 1.172 2 I CA 0.740 61.810 61.300 -0.384 0.000 1.478 2 I CB -0.366 37.337 38.000 -0.494 0.000 1.104 2 I HN 0.568 nan 8.210 nan 0.000 0.439 3 Q N 2.095 121.719 119.800 -0.293 0.000 2.515 3 Q HA 0.183 4.531 4.340 0.013 0.000 0.212 3 Q C 2.052 178.010 176.000 -0.069 0.000 0.970 3 Q CA 1.055 56.812 55.803 -0.077 0.000 0.941 3 Q CB -0.344 28.407 28.738 0.023 0.000 0.998 3 Q HN 0.669 nan 8.270 nan 0.000 0.518 4 A N 0.610 123.337 122.820 -0.155 0.000 2.044 4 A HA -0.007 4.321 4.320 0.013 0.000 0.213 4 A C 0.557 177.998 177.584 -0.239 0.000 1.169 4 A CA -0.079 51.867 52.037 -0.153 0.000 0.724 4 A CB 0.227 19.148 19.000 -0.131 0.000 0.840 4 A HN 0.128 nan 8.150 nan 0.000 0.463 5 E N 1.761 121.723 120.200 -0.397 0.000 2.480 5 E HA -0.054 4.304 4.350 0.013 0.000 0.258 5 E C 0.864 177.100 176.600 -0.606 0.000 0.984 5 E CA 0.295 56.261 56.400 -0.723 0.000 0.930 5 E CB 0.429 29.230 29.700 -1.500 0.000 0.936 5 E HN 0.671 nan 8.360 nan 0.000 0.466 6 E N 5.284 125.190 120.200 -0.491 0.000 2.209 6 E HA -0.202 4.156 4.350 0.013 0.000 0.196 6 E C 1.274 177.825 176.600 -0.082 0.000 0.993 6 E CA 1.195 57.444 56.400 -0.251 0.000 0.819 6 E CB -0.278 29.346 29.700 -0.126 0.000 0.745 6 E HN 0.791 nan 8.360 nan 0.000 0.477 7 W N -0.271 121.109 121.300 0.134 0.000 3.256 7 W HA 0.168 4.833 4.660 0.009 0.000 0.269 7 W C 0.038 176.759 176.519 0.337 0.000 1.310 7 W CA -0.925 56.515 57.345 0.159 0.000 1.673 7 W CB -0.818 28.654 29.460 0.021 0.000 1.115 7 W HN -0.168 nan 8.180 nan 0.000 0.686 8 Y N 1.991 122.408 120.300 0.196 0.000 2.556 8 Y HA 0.207 4.766 4.550 0.015 0.000 0.352 8 Y C 0.258 176.357 175.900 0.333 0.000 1.006 8 Y CA -1.399 56.862 58.100 0.270 0.000 1.277 8 Y CB -0.156 38.264 38.460 -0.068 0.000 1.136 8 Y HN -0.205 nan 8.280 nan 0.000 0.523 9 F N 3.667 123.379 119.950 -0.397 0.000 2.797 9 F HA 0.210 4.744 4.527 0.012 0.000 0.302 9 F C 1.782 177.285 175.800 -0.494 0.000 1.130 9 F CA 0.188 57.987 58.000 -0.336 0.000 1.387 9 F CB -0.587 38.318 39.000 -0.158 0.000 1.107 9 F HN 0.808 nan 8.300 nan 0.000 0.577 10 G N 0.705 108.903 108.800 -1.003 0.000 2.651 10 G HA2 -0.429 3.538 3.960 0.013 0.000 0.315 10 G HA3 -0.429 3.538 3.960 0.013 0.000 0.315 10 G C 0.648 175.473 174.900 -0.125 0.000 1.258 10 G CA 0.299 45.020 45.100 -0.631 0.000 1.002 10 G HN 0.327 nan 8.290 nan 0.000 0.551 11 K N 1.614 122.017 120.400 0.006 0.000 2.278 11 K HA 0.441 4.768 4.320 0.013 0.000 0.237 11 K C 0.544 177.164 176.600 0.033 0.000 1.229 11 K CA 0.019 56.333 56.287 0.044 0.000 1.155 11 K CB -1.024 31.514 32.500 0.063 0.000 1.590 11 K HN 0.587 nan 8.250 nan 0.000 0.290 12 I N -1.227 119.365 120.570 0.037 0.000 2.693 12 I HA 0.458 4.636 4.170 0.013 0.000 0.303 12 I C 0.224 176.360 176.117 0.031 0.000 1.025 12 I CA -0.995 60.333 61.300 0.047 0.000 1.086 12 I CB 1.836 39.890 38.000 0.089 0.000 1.268 12 I HN 0.122 nan 8.210 nan 0.000 0.440 13 T N 0.369 114.936 114.554 0.022 0.000 2.828 13 T HA 0.261 4.619 4.350 0.013 0.000 0.290 13 T C 1.035 175.728 174.700 -0.012 0.000 1.019 13 T CA -0.315 61.786 62.100 0.001 0.000 1.031 13 T CB 1.369 70.236 68.868 -0.002 0.000 1.001 13 T HN 0.921 nan 8.240 nan 0.000 0.531 14 R N 0.462 120.927 120.500 -0.057 0.000 2.081 14 R HA -0.121 4.226 4.340 0.013 0.000 0.235 14 R C 2.564 178.846 176.300 -0.030 0.000 1.131 14 R CA 1.466 57.495 56.100 -0.118 0.000 0.960 14 R CB -0.323 29.834 30.300 -0.237 0.000 0.856 14 R HN 0.824 nan 8.270 nan 0.000 0.436 15 R N 0.321 120.811 120.500 -0.017 0.000 2.091 15 R HA -0.202 4.146 4.340 0.013 0.000 0.238 15 R C 2.157 178.473 176.300 0.026 0.000 1.136 15 R CA 2.069 58.175 56.100 0.010 0.000 0.959 15 R CB -0.214 30.088 30.300 0.003 0.000 0.856 15 R HN 0.224 nan 8.270 nan 0.000 0.437 16 E N 0.421 120.635 120.200 0.024 0.000 2.077 16 E HA -0.159 4.199 4.350 0.013 0.000 0.193 16 E C 1.831 178.455 176.600 0.039 0.000 0.989 16 E CA 2.035 58.456 56.400 0.035 0.000 0.800 16 E CB -0.164 29.561 29.700 0.042 0.000 0.746 16 E HN 0.417 nan 8.360 nan 0.000 0.452 17 S N -0.000 115.723 115.700 0.038 0.000 2.383 17 S HA -0.220 4.258 4.470 0.013 0.000 0.229 17 S C 1.912 176.534 174.600 0.036 0.000 1.030 17 S CA 1.381 59.595 58.200 0.023 0.000 1.002 17 S CB -0.489 62.745 63.200 0.056 0.000 0.829 17 S HN 0.396 nan 8.310 nan 0.000 0.467 18 E N 1.005 121.251 120.200 0.078 0.000 2.106 18 E HA -0.065 4.293 4.350 0.013 0.000 0.192 18 E C 2.368 178.983 176.600 0.026 0.000 0.984 18 E CA 0.753 57.186 56.400 0.056 0.000 0.806 18 E CB -0.184 29.569 29.700 0.088 0.000 0.750 18 E HN 0.545 nan 8.360 nan 0.000 0.458 19 R N 0.928 121.445 120.500 0.029 0.000 2.073 19 R HA -0.141 4.206 4.340 0.013 0.000 0.234 19 R C 2.273 178.586 176.300 0.022 0.000 1.134 19 R CA 1.109 57.224 56.100 0.025 0.000 0.952 19 R CB -0.192 30.125 30.300 0.028 0.000 0.850 19 R HN 0.172 nan 8.270 nan 0.000 0.433 20 L N 0.475 121.712 121.223 0.022 0.000 2.093 20 L HA -0.168 4.179 4.340 0.013 0.000 0.208 20 L C 2.258 179.126 176.870 -0.005 0.000 1.085 20 L CA 1.055 55.907 54.840 0.021 0.000 0.755 20 L CB -0.191 41.884 42.059 0.027 0.000 0.904 20 L HN 0.260 nan 8.230 nan 0.000 0.435 21 L N -0.854 120.356 121.223 -0.023 0.000 2.418 21 L HA -0.053 4.294 4.340 0.013 0.000 0.218 21 L C 1.218 178.083 176.870 -0.007 0.000 1.125 21 L CA 0.255 55.078 54.840 -0.029 0.000 0.835 21 L CB 0.032 42.060 42.059 -0.052 0.000 0.953 21 L HN 0.201 nan 8.230 nan 0.000 0.454 22 L N 1.112 122.336 121.223 0.003 0.000 2.998 22 L HA 0.132 4.480 4.340 0.013 0.000 0.234 22 L C 0.161 177.044 176.870 0.020 0.000 1.350 22 L CA -0.196 54.652 54.840 0.015 0.000 1.202 22 L CB -0.604 41.463 42.059 0.014 0.000 1.583 22 L HN 0.182 nan 8.230 nan 0.000 0.456 23 N N 0.664 119.375 118.700 0.018 0.000 2.424 23 N HA 0.236 4.983 4.740 0.013 0.000 0.271 23 N C 0.846 176.366 175.510 0.017 0.000 0.985 23 N CA -0.015 53.045 53.050 0.016 0.000 0.921 23 N CB 2.097 40.592 38.487 0.012 0.000 1.149 23 N HN 0.214 nan 8.380 nan 0.000 0.492 24 A N 3.475 126.307 122.820 0.020 0.000 2.139 24 A HA -0.144 4.183 4.320 0.013 0.000 0.221 24 A C 1.576 179.151 177.584 -0.015 0.000 1.159 24 A CA 1.407 53.454 52.037 0.017 0.000 0.662 24 A CB -0.242 18.769 19.000 0.019 0.000 0.796 24 A HN 0.858 nan 8.150 nan 0.000 0.463 25 E N -0.197 119.994 120.200 -0.014 0.000 2.447 25 E HA 0.002 4.360 4.350 0.013 0.000 0.195 25 E C -0.402 176.181 176.600 -0.029 0.000 1.028 25 E CA -0.398 55.986 56.400 -0.027 0.000 0.876 25 E CB 0.093 29.783 29.700 -0.016 0.000 0.885 25 E HN 0.488 nan 8.360 nan 0.000 0.500 26 N N 2.423 121.111 118.700 -0.019 0.000 2.442 26 N HA 0.113 4.860 4.740 0.013 0.000 0.265 26 N C -2.416 173.071 175.510 -0.038 0.000 1.138 26 N CA -1.005 52.035 53.050 -0.018 0.000 0.956 26 N CB 0.754 39.238 38.487 -0.005 0.000 1.067 26 N HN -0.040 nan 8.380 nan 0.000 0.474 27 P HA 0.250 nan 4.420 nan 0.000 0.277 27 P C -0.126 177.117 177.300 -0.095 0.000 1.271 27 P CA -0.479 62.570 63.100 -0.085 0.000 0.795 27 P CB 0.857 32.516 31.700 -0.069 0.000 1.101 28 R N 0.250 120.639 120.500 -0.184 0.000 2.623 28 R HA 0.351 4.698 4.340 0.013 0.000 0.271 28 R C 1.207 177.316 176.300 -0.318 0.000 1.043 28 R CA 1.000 56.926 56.100 -0.291 0.000 1.083 28 R CB -0.693 29.295 30.300 -0.520 0.000 0.974 28 R HN 0.868 nan 8.270 nan 0.000 0.436 29 G N 1.488 110.220 108.800 -0.114 0.000 2.176 29 G HA2 -0.284 3.684 3.960 0.013 0.000 0.253 29 G HA3 -0.284 3.684 3.960 0.013 0.000 0.253 29 G C 0.233 175.246 174.900 0.188 0.000 0.979 29 G CA 0.202 45.358 45.100 0.092 0.000 0.641 29 G HN 0.600 nan 8.290 nan 0.000 0.530 30 T N 1.265 115.890 114.554 0.119 0.000 2.928 30 T HA 0.501 4.859 4.350 0.013 0.000 0.305 30 T C 0.025 174.848 174.700 0.204 0.000 1.035 30 T CA 1.111 63.292 62.100 0.135 0.000 1.145 30 T CB 0.372 69.259 68.868 0.032 0.000 0.963 30 T HN 1.109 nan 8.240 nan 0.000 0.545 31 F N 2.110 122.045 119.950 -0.025 0.000 2.715 31 F HA 0.825 5.358 4.527 0.011 0.000 0.318 31 F C -1.887 173.858 175.800 -0.093 0.000 1.141 31 F CA -1.753 56.214 58.000 -0.055 0.000 0.950 31 F CB 1.200 40.176 39.000 -0.041 0.000 1.374 31 F HN 0.486 nan 8.300 nan 0.000 0.477 32 L N -0.154 121.038 121.223 -0.052 0.000 2.622 32 L HA 0.872 5.219 4.340 0.013 0.000 0.258 32 L C -2.028 174.902 176.870 0.100 0.000 0.996 32 L CA -1.093 53.620 54.840 -0.211 0.000 0.858 32 L CB 1.626 43.140 42.059 -0.908 0.000 1.449 32 L HN 0.613 nan 8.230 nan 0.000 0.411 33 V N 1.560 121.615 119.914 0.234 0.000 2.448 33 V HA 0.848 4.975 4.120 0.013 0.000 0.295 33 V C -0.105 176.085 176.094 0.162 0.000 1.025 33 V CA -0.352 62.125 62.300 0.295 0.000 0.859 33 V CB 1.518 33.627 31.823 0.476 0.000 0.988 33 V HN 1.019 nan 8.190 nan 0.000 0.431 34 R N 2.619 123.214 120.500 0.159 0.000 2.905 34 R HA 0.727 5.075 4.340 0.013 0.000 0.260 34 R C -0.777 175.695 176.300 0.287 0.000 1.086 34 R CA -1.024 55.123 56.100 0.078 0.000 0.978 34 R CB 1.890 32.219 30.300 0.048 0.000 1.215 34 R HN 0.508 nan 8.270 nan 0.000 0.480 35 E N 0.815 121.160 120.200 0.243 0.000 2.366 35 E HA 0.076 4.433 4.350 0.013 0.000 0.266 35 E C -0.590 176.094 176.600 0.140 0.000 1.051 35 E CA -0.285 56.275 56.400 0.266 0.000 0.884 35 E CB 1.414 31.226 29.700 0.187 0.000 1.006 35 E HN 0.455 nan 8.360 nan 0.000 0.417 36 S N 1.626 117.382 115.700 0.094 0.000 2.548 36 S HA 0.004 4.482 4.470 0.013 0.000 0.277 36 S C 0.846 175.453 174.600 0.011 0.000 1.315 36 S CA -0.231 57.992 58.200 0.038 0.000 1.050 36 S CB 0.756 63.964 63.200 0.014 0.000 0.918 36 S HN 0.491 nan 8.310 nan 0.000 0.497 37 E N 1.995 122.188 120.200 -0.012 0.000 2.107 37 E HA -0.077 4.280 4.350 0.013 0.000 0.191 37 E C 1.580 178.169 176.600 -0.019 0.000 0.982 37 E CA 1.567 57.956 56.400 -0.018 0.000 0.809 37 E CB 0.018 29.695 29.700 -0.039 0.000 0.756 37 E HN 0.937 nan 8.360 nan 0.000 0.459 38 T N -2.474 112.065 114.554 -0.025 0.000 3.022 38 T HA 0.091 4.449 4.350 0.013 0.000 0.250 38 T C 0.784 175.471 174.700 -0.021 0.000 1.060 38 T CA -0.123 61.963 62.100 -0.023 0.000 1.013 38 T CB 0.564 69.416 68.868 -0.026 0.000 0.982 38 T HN -0.199 nan 8.240 nan 0.000 0.508 39 T N 4.237 118.777 114.554 -0.024 0.000 2.833 39 T HA 0.421 4.778 4.350 0.013 0.000 0.297 39 T C -0.374 174.298 174.700 -0.045 0.000 1.015 39 T CA -1.048 61.033 62.100 -0.031 0.000 0.963 39 T CB 1.414 70.263 68.868 -0.032 0.000 0.955 39 T HN 0.309 nan 8.240 nan 0.000 0.449 40 K N 1.935 122.309 120.400 -0.043 0.000 2.401 40 K HA 0.354 4.682 4.320 0.013 0.000 0.278 40 K C 1.138 177.688 176.600 -0.085 0.000 1.018 40 K CA 0.390 56.646 56.287 -0.052 0.000 0.981 40 K CB 0.009 32.487 32.500 -0.036 0.000 0.933 40 K HN 0.839 nan 8.250 nan 0.000 0.477 41 G N 0.783 109.512 108.800 -0.119 0.000 2.225 41 G HA2 -0.279 3.689 3.960 0.013 0.000 0.254 41 G HA3 -0.279 3.689 3.960 0.013 0.000 0.254 41 G C 0.241 174.966 174.900 -0.292 0.000 0.988 41 G CA 0.297 45.290 45.100 -0.178 0.000 0.625 41 G HN 1.095 nan 8.290 nan 0.000 0.527 42 A N -0.743 121.930 122.820 -0.244 0.000 2.281 42 A HA 0.896 5.224 4.320 0.013 0.000 0.329 42 A C -0.341 177.089 177.584 -0.258 0.000 1.122 42 A CA -0.560 51.334 52.037 -0.238 0.000 0.850 42 A CB 0.971 19.912 19.000 -0.098 0.000 1.207 42 A HN 0.596 nan 8.150 nan 0.000 0.495 43 Y N -1.386 118.983 120.300 0.114 0.000 2.654 43 Y HA 0.602 5.160 4.550 0.013 0.000 0.327 43 Y C 0.286 176.266 175.900 0.134 0.000 1.122 43 Y CA -0.600 57.605 58.100 0.175 0.000 1.227 43 Y CB 1.980 40.595 38.460 0.259 0.000 1.370 43 Y HN 0.793 nan 8.280 nan 0.000 0.528 44 C N 2.142 121.652 119.300 0.351 0.000 2.551 44 C HA 0.589 5.057 4.460 0.013 0.000 0.332 44 C C -1.575 173.554 174.990 0.233 0.000 1.139 44 C CA -0.838 58.319 59.018 0.230 0.000 1.328 44 C CB -0.032 27.797 27.740 0.149 0.000 1.903 44 C HN 0.701 nan 8.230 nan 0.000 0.459 45 L N 5.892 127.248 121.223 0.221 0.000 2.261 45 L HA 0.585 4.933 4.340 0.013 0.000 0.289 45 L C 0.028 177.028 176.870 0.217 0.000 1.059 45 L CA 0.840 55.801 54.840 0.202 0.000 0.816 45 L CB 1.120 43.265 42.059 0.143 0.000 1.191 45 L HN 0.784 nan 8.230 nan 0.000 0.431 46 S N 4.093 119.892 115.700 0.165 0.000 2.462 46 S HA 0.824 5.302 4.470 0.013 0.000 0.294 46 S C -0.694 173.941 174.600 0.058 0.000 1.144 46 S CA -0.614 57.629 58.200 0.072 0.000 1.088 46 S CB 1.604 64.858 63.200 0.091 0.000 1.009 46 S HN 0.439 nan 8.310 nan 0.000 0.484 47 V N 2.269 122.183 119.914 -0.000 0.000 2.760 47 V HA 0.596 4.724 4.120 0.013 0.000 0.309 47 V C 0.059 176.157 176.094 0.006 0.000 1.077 47 V CA -1.042 61.304 62.300 0.077 0.000 0.910 47 V CB 2.043 33.969 31.823 0.172 0.000 1.008 47 V HN 0.934 nan 8.190 nan 0.000 0.424 48 S N 1.879 117.595 115.700 0.027 0.000 2.632 48 S HA 0.776 5.254 4.470 0.013 0.000 0.271 48 S C -0.794 173.819 174.600 0.022 0.000 1.260 48 S CA -0.328 57.875 58.200 0.005 0.000 1.010 48 S CB 1.985 65.190 63.200 0.008 0.000 0.965 48 S HN 0.839 nan 8.310 nan 0.000 0.534 49 D N -0.658 119.760 120.400 0.030 0.000 2.626 49 D HA 0.699 5.347 4.640 0.013 0.000 0.278 49 D C -1.911 174.464 176.300 0.126 0.000 1.211 49 D CA -0.551 53.480 54.000 0.052 0.000 0.903 49 D CB 1.798 42.627 40.800 0.049 0.000 1.408 49 D HN 0.501 nan 8.370 nan 0.000 0.454 50 F N 1.127 121.053 119.950 -0.040 0.000 2.639 50 F HA 0.433 4.968 4.527 0.012 0.000 0.320 50 F C -1.923 173.869 175.800 -0.013 0.000 1.128 50 F CA -0.504 57.479 58.000 -0.029 0.000 1.037 50 F CB 1.350 40.327 39.000 -0.039 0.000 1.288 50 F HN 0.412 nan 8.300 nan 0.000 0.463 51 D N 2.535 122.670 120.400 -0.442 0.000 2.615 51 D HA 0.300 4.948 4.640 0.013 0.000 0.267 51 D C -0.536 175.502 176.300 -0.437 0.000 1.236 51 D CA -0.692 53.187 54.000 -0.201 0.000 0.839 51 D CB 0.808 41.563 40.800 -0.075 0.000 1.380 51 D HN 0.217 nan 8.370 nan 0.000 0.433 52 N N -0.198 118.413 118.700 -0.148 0.000 2.289 52 N HA -0.056 4.692 4.740 0.013 0.000 0.184 52 N C 1.492 176.921 175.510 -0.136 0.000 1.016 52 N CA 1.411 54.394 53.050 -0.111 0.000 0.872 52 N CB -0.361 38.125 38.487 -0.002 0.000 0.973 52 N HN 0.570 nan 8.380 nan 0.000 0.433 53 A N 0.994 123.735 122.820 -0.130 0.000 1.861 53 A HA 0.017 4.345 4.320 0.013 0.000 0.212 53 A C 1.995 179.498 177.584 -0.135 0.000 1.199 53 A CA 0.999 52.975 52.037 -0.103 0.000 0.613 53 A CB -0.030 18.929 19.000 -0.068 0.000 0.846 53 A HN 0.152 nan 8.150 nan 0.000 0.446 54 K N -1.139 119.152 120.400 -0.181 0.000 2.356 54 K HA 0.315 4.643 4.320 0.013 0.000 0.195 54 K C 1.121 177.561 176.600 -0.266 0.000 1.037 54 K CA 0.430 56.609 56.287 -0.180 0.000 1.014 54 K CB 0.099 32.515 32.500 -0.141 0.000 0.815 54 K HN 0.628 nan 8.250 nan 0.000 0.507 55 G N 2.020 110.519 108.800 -0.501 0.000 2.562 55 G HA2 -0.295 3.673 3.960 0.013 0.000 0.250 55 G HA3 -0.295 3.673 3.960 0.013 0.000 0.250 55 G C -0.754 173.812 174.900 -0.557 0.000 1.269 55 G CA -0.302 44.385 45.100 -0.688 0.000 0.919 55 G HN 0.197 nan 8.290 nan 0.000 0.574 56 L N 2.057 123.198 121.223 -0.136 0.000 2.360 56 L HA 0.641 4.989 4.340 0.013 0.000 0.276 56 L C 0.435 177.303 176.870 -0.002 0.000 1.121 56 L CA 0.476 55.369 54.840 0.088 0.000 0.845 56 L CB 0.136 42.318 42.059 0.206 0.000 1.143 56 L HN 1.198 nan 8.230 nan 0.000 0.452 57 N N 2.824 121.520 118.700 -0.007 0.000 2.853 57 N HA 0.755 5.502 4.740 0.013 0.000 0.258 57 N C -1.885 173.598 175.510 -0.045 0.000 1.444 57 N CA -1.046 51.984 53.050 -0.034 0.000 0.837 57 N CB 1.720 40.173 38.487 -0.056 0.000 1.489 57 N HN 0.228 nan 8.380 nan 0.000 0.529 58 V N -0.273 119.588 119.914 -0.088 0.000 2.680 58 V HA 0.587 4.715 4.120 0.013 0.000 0.309 58 V C -0.594 175.326 176.094 -0.289 0.000 1.052 58 V CA -0.614 61.580 62.300 -0.177 0.000 0.908 58 V CB 1.603 33.300 31.823 -0.211 0.000 1.001 58 V HN 0.674 nan 8.190 nan 0.000 0.431 59 K N 2.333 122.515 120.400 -0.364 0.000 2.267 59 K HA 0.695 5.022 4.320 0.013 0.000 0.246 59 K C -1.068 175.097 176.600 -0.725 0.000 0.954 59 K CA -0.676 55.337 56.287 -0.457 0.000 0.824 59 K CB 1.308 33.650 32.500 -0.265 0.000 1.167 59 K HN 0.745 nan 8.250 nan 0.000 0.431 60 H N 1.736 120.501 119.070 -0.508 0.000 2.667 60 H HA 0.309 4.873 4.556 0.012 0.000 0.353 60 H C -1.126 173.820 175.328 -0.638 0.000 1.072 60 H CA -0.536 55.274 56.048 -0.396 0.000 1.214 60 H CB 1.217 30.864 29.762 -0.192 0.000 1.600 60 H HN 0.511 nan 8.280 nan 0.000 0.527 61 Y N 1.107 121.468 120.300 0.101 0.000 2.326 61 Y HA 0.188 4.746 4.550 0.013 0.000 0.329 61 Y C 0.522 176.455 175.900 0.055 0.000 0.973 61 Y CA -0.849 57.276 58.100 0.042 0.000 1.162 61 Y CB 1.844 40.281 38.460 -0.039 0.000 1.147 61 Y HN 0.414 nan 8.280 nan 0.000 0.456 62 K N 3.735 124.236 120.400 0.168 0.000 2.350 62 K HA 0.421 4.748 4.320 0.013 0.000 0.279 62 K C -1.008 175.665 176.600 0.120 0.000 1.027 62 K CA 0.035 56.396 56.287 0.123 0.000 0.969 62 K CB 0.423 32.965 32.500 0.070 0.000 0.954 62 K HN 0.703 nan 8.250 nan 0.000 0.474 63 I N 5.742 126.392 120.570 0.133 0.000 2.354 63 I HA 0.279 4.457 4.170 0.013 0.000 0.286 63 I C -0.131 175.997 176.117 0.018 0.000 1.007 63 I CA -0.997 60.381 61.300 0.130 0.000 1.167 63 I CB 1.210 39.386 38.000 0.294 0.000 1.320 63 I HN 0.485 nan 8.210 nan 0.000 0.458 64 R N 4.507 124.847 120.500 -0.267 0.000 2.500 64 R HA 0.568 4.915 4.340 0.013 0.000 0.277 64 R C -0.458 175.550 176.300 -0.486 0.000 1.026 64 R CA -1.015 54.816 56.100 -0.448 0.000 1.058 64 R CB 1.194 31.077 30.300 -0.695 0.000 1.078 64 R HN 0.353 nan 8.270 nan 0.000 0.509 65 K N 1.971 122.138 120.400 -0.388 0.000 2.507 65 K HA 0.400 4.728 4.320 0.013 0.000 0.251 65 K C -1.254 175.155 176.600 -0.317 0.000 0.943 65 K CA -0.356 55.629 56.287 -0.504 0.000 0.794 65 K CB 0.979 33.126 32.500 -0.588 0.000 1.188 65 K HN 0.490 nan 8.250 nan 0.000 0.428 66 L N 3.429 124.505 121.223 -0.246 0.000 2.379 66 L HA 0.387 4.734 4.340 0.013 0.000 0.269 66 L C 0.325 177.125 176.870 -0.117 0.000 1.084 66 L CA -0.689 54.087 54.840 -0.107 0.000 0.802 66 L CB 1.265 43.321 42.059 -0.005 0.000 1.175 66 L HN 0.746 nan 8.230 nan 0.000 0.448 67 D N -0.593 119.766 120.400 -0.068 0.000 2.269 67 D HA -0.140 4.508 4.640 0.013 0.000 0.208 67 D C 1.992 178.273 176.300 -0.030 0.000 0.963 67 D CA 0.782 54.754 54.000 -0.048 0.000 0.864 67 D CB 0.248 41.030 40.800 -0.030 0.000 0.936 67 D HN 0.520 nan 8.370 nan 0.000 0.505 68 S N -1.239 114.446 115.700 -0.025 0.000 2.419 68 S HA -0.034 4.443 4.470 0.013 0.000 0.233 68 S C 1.776 176.372 174.600 -0.005 0.000 1.016 68 S CA 1.551 59.746 58.200 -0.009 0.000 0.974 68 S CB -0.113 63.085 63.200 -0.003 0.000 0.786 68 S HN 0.469 nan 8.310 nan 0.000 0.492 69 G N -0.922 107.858 108.800 -0.033 0.000 2.380 69 G HA2 -0.068 3.900 3.960 0.013 0.000 0.197 69 G HA3 -0.068 3.900 3.960 0.013 0.000 0.197 69 G C 0.362 175.253 174.900 -0.015 0.000 1.001 69 G CA -0.034 45.059 45.100 -0.012 0.000 0.668 69 G HN 0.889 nan 8.290 nan 0.000 0.483 70 G N -0.114 108.685 108.800 -0.001 0.000 2.539 70 G HA2 0.566 4.534 3.960 0.013 0.000 0.258 70 G HA3 0.566 4.534 3.960 0.013 0.000 0.258 70 G C -0.733 174.139 174.900 -0.046 0.000 1.202 70 G CA -0.416 44.741 45.100 0.095 0.000 0.851 70 G HN 0.279 nan 8.290 nan 0.000 0.556 71 F N 0.218 120.310 119.950 0.236 0.000 2.532 71 F HA 0.644 5.178 4.527 0.012 0.000 0.321 71 F C -0.257 175.754 175.800 0.353 0.000 1.089 71 F CA -0.424 57.705 58.000 0.215 0.000 0.926 71 F CB 2.315 41.456 39.000 0.235 0.000 1.168 71 F HN 0.647 nan 8.300 nan 0.000 0.459 72 Y N 0.341 120.848 120.300 0.345 0.000 2.638 72 Y HA 0.521 5.078 4.550 0.011 0.000 0.334 72 Y C -0.901 175.128 175.900 0.216 0.000 1.182 72 Y CA -1.447 56.828 58.100 0.291 0.000 1.102 72 Y CB 0.370 38.914 38.460 0.140 0.000 1.343 72 Y HN 0.435 nan 8.280 nan 0.000 0.463 73 I N 0.638 121.446 120.570 0.398 0.000 2.556 73 I HA 0.033 4.210 4.170 0.013 0.000 0.251 73 I C 0.783 177.130 176.117 0.382 0.000 1.105 73 I CA 1.150 62.596 61.300 0.242 0.000 1.436 73 I CB 0.471 38.492 38.000 0.037 0.000 1.139 73 I HN 0.756 nan 8.210 nan 0.000 0.438 74 T N -0.438 114.342 114.554 0.377 0.000 2.807 74 T HA 0.188 4.545 4.350 0.013 0.000 0.279 74 T C 1.057 175.741 174.700 -0.028 0.000 0.993 74 T CA -0.369 61.861 62.100 0.215 0.000 0.970 74 T CB 1.409 70.343 68.868 0.110 0.000 0.950 74 T HN 0.242 nan 8.240 nan 0.000 0.441 75 S N 4.050 119.503 115.700 -0.412 0.000 2.500 75 S HA -0.116 4.362 4.470 0.013 0.000 0.239 75 S C 1.837 176.167 174.600 -0.450 0.000 0.989 75 S CA 0.732 58.379 58.200 -0.921 0.000 0.951 75 S CB -0.409 62.301 63.200 -0.817 0.000 0.759 75 S HN 0.796 nan 8.310 nan 0.000 0.523 76 R N 1.896 122.249 120.500 -0.246 0.000 2.235 76 R HA 0.052 4.400 4.340 0.013 0.000 0.213 76 R C -0.289 175.888 176.300 -0.205 0.000 1.059 76 R CA 1.252 57.245 56.100 -0.177 0.000 0.997 76 R CB -0.341 29.902 30.300 -0.096 0.000 0.884 76 R HN 0.328 nan 8.270 nan 0.000 0.462 77 T N 1.248 115.670 114.554 -0.220 0.000 3.077 77 T HA 0.291 4.649 4.350 0.013 0.000 0.359 77 T C -1.218 173.208 174.700 -0.457 0.000 1.108 77 T CA -0.667 61.227 62.100 -0.342 0.000 1.170 77 T CB 1.275 70.028 68.868 -0.191 0.000 1.045 77 T HN 0.175 nan 8.240 nan 0.000 0.505 78 Q N 1.695 121.128 119.800 -0.611 0.000 2.241 78 Q HA 0.787 5.135 4.340 0.013 0.000 0.262 78 Q C -1.111 174.321 176.000 -0.947 0.000 1.014 78 Q CA -0.878 54.648 55.803 -0.462 0.000 0.885 78 Q CB 1.853 30.477 28.738 -0.190 0.000 1.311 78 Q HN 0.502 nan 8.270 nan 0.000 0.461 79 F N -0.203 119.823 119.950 0.127 0.000 2.599 79 F HA 0.329 4.862 4.527 0.009 0.000 0.311 79 F C 0.847 176.777 175.800 0.216 0.000 1.076 79 F CA -0.989 57.073 58.000 0.103 0.000 0.937 79 F CB 1.221 40.255 39.000 0.057 0.000 1.282 79 F HN 0.406 nan 8.300 nan 0.000 0.460 80 N N 0.243 119.132 118.700 0.315 0.000 2.512 80 N HA -0.028 4.719 4.740 0.013 0.000 0.183 80 N C -0.092 175.611 175.510 0.322 0.000 1.073 80 N CA 0.615 53.833 53.050 0.280 0.000 0.911 80 N CB 0.106 38.693 38.487 0.167 0.000 0.964 80 N HN 0.596 nan 8.380 nan 0.000 0.447 81 S N -1.248 114.563 115.700 0.185 0.000 2.596 81 S HA 0.321 4.798 4.470 0.013 0.000 0.270 81 S C 0.422 174.702 174.600 -0.534 0.000 1.155 81 S CA -0.828 57.236 58.200 -0.226 0.000 0.827 81 S CB 1.425 64.570 63.200 -0.090 0.000 1.130 81 S HN -0.100 nan 8.310 nan 0.000 0.467 82 L N 1.280 121.896 121.223 -1.012 0.000 2.093 82 L HA 0.097 4.444 4.340 0.013 0.000 0.208 82 L C 2.428 179.133 176.870 -0.275 0.000 1.085 82 L CA 1.990 56.429 54.840 -0.668 0.000 0.755 82 L CB -1.318 40.367 42.059 -0.623 0.000 0.904 82 L HN 0.882 nan 8.230 nan 0.000 0.435 83 Q N -0.851 118.884 119.800 -0.109 0.000 2.084 83 Q HA -0.218 4.129 4.340 0.013 0.000 0.202 83 Q C 2.277 178.235 176.000 -0.070 0.000 0.978 83 Q CA 1.902 57.740 55.803 0.059 0.000 0.844 83 Q CB -0.262 28.564 28.738 0.146 0.000 0.898 83 Q HN 0.579 nan 8.270 nan 0.000 0.426 84 Q N -0.044 119.701 119.800 -0.091 0.000 2.167 84 Q HA -0.089 4.258 4.340 0.013 0.000 0.202 84 Q C 2.014 177.767 176.000 -0.413 0.000 0.970 84 Q CA 0.839 56.581 55.803 -0.103 0.000 0.855 84 Q CB -0.073 28.700 28.738 0.059 0.000 0.911 84 Q HN 0.408 nan 8.270 nan 0.000 0.438 85 L N -0.232 120.675 121.223 -0.526 0.000 2.027 85 L HA -0.167 4.181 4.340 0.013 0.000 0.206 85 L C 2.079 178.669 176.870 -0.466 0.000 1.074 85 L CA 0.886 55.214 54.840 -0.854 0.000 0.745 85 L CB -0.128 41.757 42.059 -0.291 0.000 0.898 85 L HN 0.046 nan 8.230 nan 0.000 0.433 86 V N 0.329 119.999 119.914 -0.407 0.000 2.295 86 V HA -0.299 3.829 4.120 0.013 0.000 0.246 86 V C 2.841 178.727 176.094 -0.346 0.000 1.049 86 V CA 1.700 63.713 62.300 -0.478 0.000 1.024 86 V CB -0.989 30.337 31.823 -0.827 0.000 0.648 86 V HN 0.616 nan 8.190 nan 0.000 0.447 87 A N -0.827 121.845 122.820 -0.245 0.000 1.883 87 A HA -0.318 4.009 4.320 0.013 0.000 0.217 87 A C 2.170 179.660 177.584 -0.156 0.000 1.186 87 A CA 2.378 54.327 52.037 -0.146 0.000 0.624 87 A CB -0.908 18.052 19.000 -0.067 0.000 0.822 87 A HN 0.672 nan 8.150 nan 0.000 0.444 88 Y N -1.079 118.997 120.300 -0.373 0.000 2.128 88 Y HA -0.275 4.281 4.550 0.011 0.000 0.284 88 Y C 2.068 177.767 175.900 -0.335 0.000 1.154 88 Y CA 2.130 60.008 58.100 -0.370 0.000 1.149 88 Y CB -0.412 37.596 38.460 -0.753 0.000 0.976 88 Y HN 0.391 nan 8.280 nan 0.000 0.505 89 Y N -0.757 119.457 120.300 -0.143 0.000 2.616 89 Y HA -0.093 4.464 4.550 0.013 0.000 0.296 89 Y C 2.356 178.079 175.900 -0.296 0.000 1.154 89 Y CA 0.931 58.907 58.100 -0.206 0.000 1.325 89 Y CB -0.026 38.308 38.460 -0.211 0.000 1.007 89 Y HN 0.073 nan 8.280 nan 0.000 0.542 90 S N -0.826 114.744 115.700 -0.217 0.000 2.528 90 S HA -0.019 4.459 4.470 0.013 0.000 0.219 90 S C 1.721 176.189 174.600 -0.220 0.000 0.985 90 S CA 0.546 58.617 58.200 -0.216 0.000 0.914 90 S CB 0.102 63.187 63.200 -0.191 0.000 0.776 90 S HN 0.256 nan 8.310 nan 0.000 0.526 91 K N 0.520 120.732 120.400 -0.313 0.000 2.399 91 K HA 0.236 4.564 4.320 0.013 0.000 0.196 91 K C -0.060 176.089 176.600 -0.751 0.000 1.117 91 K CA 0.497 56.480 56.287 -0.507 0.000 0.965 91 K CB 0.376 32.512 32.500 -0.607 0.000 0.983 91 K HN 0.429 nan 8.250 nan 0.000 0.531 92 H N -0.998 117.780 119.070 -0.486 0.000 2.689 92 H HA 0.378 4.941 4.556 0.011 0.000 0.346 92 H C 0.249 175.440 175.328 -0.229 0.000 1.037 92 H CA -0.253 55.538 56.048 -0.428 0.000 1.234 92 H CB 2.267 31.592 29.762 -0.729 0.000 1.572 92 H HN -0.066 nan 8.280 nan 0.000 0.524 93 A N 2.739 125.531 122.820 -0.046 0.000 1.930 93 A HA -0.087 4.241 4.320 0.013 0.000 0.215 93 A C 0.756 178.396 177.584 0.094 0.000 1.176 93 A CA 1.141 53.172 52.037 -0.010 0.000 0.632 93 A CB -0.089 18.857 19.000 -0.089 0.000 0.819 93 A HN 0.892 nan 8.150 nan 0.000 0.445 94 D N -1.828 118.634 120.400 0.104 0.000 3.740 94 D HA -0.227 4.421 4.640 0.013 0.000 0.147 94 D C 1.212 177.567 176.300 0.092 0.000 0.885 94 D CA 2.325 56.411 54.000 0.144 0.000 1.051 94 D CB -1.430 39.549 40.800 0.298 0.000 0.480 94 D HN 0.513 nan 8.370 nan 0.000 0.469 95 G N -0.020 108.834 108.800 0.090 0.000 3.189 95 G HA2 0.416 4.384 3.960 0.013 0.000 0.225 95 G HA3 0.416 4.384 3.960 0.013 0.000 0.225 95 G C 0.638 175.526 174.900 -0.021 0.000 1.159 95 G CA -0.124 45.001 45.100 0.041 0.000 0.763 95 G HN 0.277 nan 8.290 nan 0.000 0.549 96 L N 0.307 121.462 121.223 -0.114 0.000 2.456 96 L HA 0.118 4.466 4.340 0.013 0.000 0.257 96 L C 2.398 179.272 176.870 0.007 0.000 1.162 96 L CA -0.889 53.803 54.840 -0.246 0.000 0.808 96 L CB 0.906 42.712 42.059 -0.423 0.000 1.136 96 L HN 0.271 nan 8.230 nan 0.000 0.466 97 C N -1.544 117.839 119.300 0.139 0.000 2.419 97 C HA -0.006 4.461 4.460 0.013 0.000 0.281 97 C C 0.854 175.957 174.990 0.189 0.000 1.336 97 C CA 0.231 59.350 59.018 0.169 0.000 1.770 97 C CB -1.229 26.629 27.740 0.197 0.000 1.929 97 C HN 0.847 nan 8.230 nan 0.000 0.509 98 H N 0.319 119.402 119.070 0.022 0.000 3.043 98 H HA 0.294 4.857 4.556 0.012 0.000 0.317 98 H C -0.775 174.538 175.328 -0.025 0.000 1.321 98 H CA -0.433 55.620 56.048 0.009 0.000 1.243 98 H CB 1.223 31.003 29.762 0.029 0.000 1.924 98 H HN 0.498 nan 8.280 nan 0.000 0.527 99 R N 3.049 123.409 120.500 -0.234 0.000 2.784 99 R HA 0.262 4.610 4.340 0.013 0.000 0.266 99 R C -0.345 175.969 176.300 0.024 0.000 1.044 99 R CA -0.458 55.571 56.100 -0.117 0.000 1.151 99 R CB 0.507 30.681 30.300 -0.210 0.000 1.037 99 R HN 0.270 nan 8.270 nan 0.000 0.478 100 L N 2.748 123.893 121.223 -0.129 0.000 2.410 100 L HA 0.064 4.412 4.340 0.013 0.000 0.273 100 L C 1.412 178.265 176.870 -0.030 0.000 1.144 100 L CA -0.019 54.663 54.840 -0.262 0.000 0.863 100 L CB 1.084 42.604 42.059 -0.899 0.000 1.140 100 L HN 1.045 nan 8.230 nan 0.000 0.463 101 T N -1.562 113.104 114.554 0.187 0.000 3.234 101 T HA 0.135 4.493 4.350 0.013 0.000 0.235 101 T C 0.704 175.575 174.700 0.285 0.000 0.971 101 T CA 0.076 62.298 62.100 0.204 0.000 1.292 101 T CB 0.540 69.504 68.868 0.160 0.000 0.994 101 T HN 0.476 nan 8.240 nan 0.000 0.412 102 T N 1.964 116.698 114.554 0.301 0.000 2.912 102 T HA 0.638 4.996 4.350 0.013 0.000 0.299 102 T C -0.680 174.007 174.700 -0.021 0.000 1.052 102 T CA -0.622 61.581 62.100 0.172 0.000 0.996 102 T CB 2.349 71.266 68.868 0.082 0.000 1.070 102 T HN 0.281 nan 8.240 nan 0.000 0.465 103 V N 1.884 121.684 119.914 -0.191 0.000 2.673 103 V HA 0.022 4.150 4.120 0.013 0.000 0.303 103 V C 1.303 177.289 176.094 -0.179 0.000 1.046 103 V CA -0.570 61.482 62.300 -0.414 0.000 1.126 103 V CB 0.329 32.075 31.823 -0.128 0.000 0.934 103 V HN 1.124 nan 8.190 nan 0.000 0.487 104 C N 8.441 127.605 119.300 -0.226 0.000 2.611 104 C HA 0.258 4.726 4.460 0.013 0.000 0.416 104 C C -1.616 173.427 174.990 0.089 0.000 1.366 104 C CA -0.934 58.028 59.018 -0.093 0.000 1.761 104 C CB -0.251 27.350 27.740 -0.232 0.000 2.619 104 C HN 0.804 nan 8.230 nan 0.000 0.606 105 P HA 0.324 nan 4.420 nan 0.000 0.276 105 P C -0.211 177.178 177.300 0.148 0.000 1.244 105 P CA -0.148 63.009 63.100 0.095 0.000 0.801 105 P CB 0.534 32.260 31.700 0.044 0.000 1.006 106 T N 0.000 114.621 114.554 0.112 0.000 3.816 106 T HA 0.000 4.358 4.350 0.013 0.000 0.228 106 T CA 0.000 62.155 62.100 0.092 0.000 1.349 106 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658