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 1n32_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N 0.293 120.761 120.500 -0.053 0.000 2.604 2 R HA 0.639 4.979 4.340 0.000 0.000 0.270 2 R C -1.352 174.731 176.300 -0.362 0.000 1.052 2 R CA -0.679 55.275 56.100 -0.243 0.000 0.902 2 R CB 3.064 33.147 30.300 -0.363 0.000 1.233 2 R HN 0.185 nan 8.270 nan 0.000 0.455 3 R N 2.712 122.971 120.500 -0.400 0.000 2.254 3 R HA 0.338 4.678 4.340 0.000 0.000 0.318 3 R C -1.122 174.909 176.300 -0.448 0.000 1.031 3 R CA 0.034 55.963 56.100 -0.285 0.000 0.905 3 R CB 0.512 30.726 30.300 -0.144 0.000 1.050 3 R HN 0.481 nan 8.270 nan 0.000 0.456 4 Y N 1.264 121.537 120.300 -0.045 0.000 2.773 4 Y HA 0.417 4.967 4.550 0.000 0.000 0.323 4 Y C -0.334 175.487 175.900 -0.130 0.000 1.183 4 Y CA -0.915 57.145 58.100 -0.067 0.000 1.144 4 Y CB 1.875 40.293 38.460 -0.069 0.000 1.340 4 Y HN 0.484 nan 8.280 nan 0.000 0.531 5 E N 0.419 120.645 120.200 0.044 0.000 2.263 5 E HA 0.561 4.911 4.350 0.000 0.000 0.268 5 E C -1.854 174.626 176.600 -0.200 0.000 0.884 5 E CA -0.620 55.657 56.400 -0.206 0.000 0.766 5 E CB 2.425 32.038 29.700 -0.144 0.000 1.196 5 E HN 0.267 nan 8.360 nan 0.000 0.416 6 V N 4.153 123.873 119.914 -0.324 0.000 2.350 6 V HA 0.304 4.424 4.120 0.000 0.000 0.285 6 V C -0.230 175.708 176.094 -0.259 0.000 1.014 6 V CA -0.952 61.184 62.300 -0.272 0.000 0.831 6 V CB 1.121 32.754 31.823 -0.316 0.000 1.000 6 V HN 0.596 nan 8.190 nan 0.000 0.433 7 N N 5.248 123.876 118.700 -0.120 0.000 2.473 7 N HA 0.684 5.424 4.740 0.000 0.000 0.291 7 N C -0.897 174.563 175.510 -0.083 0.000 1.083 7 N CA -0.316 52.739 53.050 0.008 0.000 0.951 7 N CB 2.677 41.239 38.487 0.125 0.000 1.164 7 N HN 0.520 nan 8.380 nan 0.000 0.480 8 I N 1.595 122.119 120.570 -0.077 0.000 2.571 8 I HA 0.151 4.321 4.170 0.000 0.000 0.286 8 I C -0.878 175.126 176.117 -0.188 0.000 1.134 8 I CA -0.797 60.418 61.300 -0.142 0.000 1.052 8 I CB 2.158 40.056 38.000 -0.171 0.000 1.237 8 I HN 0.017 nan 8.210 nan 0.000 0.435 9 V N 6.666 126.394 119.914 -0.310 0.000 2.350 9 V HA 0.472 4.592 4.120 0.000 0.000 0.276 9 V C -0.186 175.770 176.094 -0.230 0.000 1.028 9 V CA -0.579 61.422 62.300 -0.500 0.000 0.860 9 V CB 1.038 32.381 31.823 -0.801 0.000 0.990 9 V HN 0.447 nan 8.190 nan 0.000 0.453 10 L N 1.787 122.956 121.223 -0.090 0.000 2.301 10 L HA 0.645 4.985 4.340 0.000 0.000 0.264 10 L C 0.269 177.152 176.870 0.022 0.000 1.016 10 L CA -1.282 53.547 54.840 -0.018 0.000 0.821 10 L CB 0.566 42.639 42.059 0.023 0.000 1.346 10 L HN 0.377 nan 8.230 nan 0.000 0.429 11 N N 2.954 121.652 118.700 -0.004 0.000 2.047 11 N HA -0.074 4.666 4.740 0.000 0.000 0.292 11 N C -1.659 173.857 175.510 0.011 0.000 1.356 11 N CA -0.295 52.754 53.050 -0.003 0.000 0.836 11 N CB 0.614 39.091 38.487 -0.017 0.000 1.113 11 N HN 0.580 nan 8.380 nan 0.000 0.495 12 P HA 0.019 nan 4.420 nan 0.000 0.258 12 P C -0.752 176.557 177.300 0.015 0.000 1.319 12 P CA 0.437 63.580 63.100 0.071 0.000 0.785 12 P CB 0.090 31.853 31.700 0.105 0.000 1.252 13 N N 0.556 119.246 118.700 -0.017 0.000 2.679 13 N HA 0.257 4.997 4.740 0.000 0.000 0.302 13 N C -0.481 175.001 175.510 -0.047 0.000 1.941 13 N CA -0.140 52.896 53.050 -0.024 0.000 0.875 13 N CB 0.983 39.464 38.487 -0.010 0.000 1.278 13 N HN 0.197 nan 8.380 nan 0.000 0.490 14 L N 0.682 121.854 121.223 -0.085 0.000 2.346 14 L HA 0.414 4.754 4.340 0.000 0.000 0.274 14 L C 0.005 176.819 176.870 -0.093 0.000 1.007 14 L CA -1.131 53.654 54.840 -0.092 0.000 0.818 14 L CB 1.663 43.646 42.059 -0.127 0.000 1.284 14 L HN 0.168 nan 8.230 nan 0.000 0.424 15 D N 0.352 120.713 120.400 -0.064 0.000 2.354 15 D HA 0.051 4.691 4.640 0.000 0.000 0.247 15 D C 0.689 176.952 176.300 -0.061 0.000 1.138 15 D CA -0.582 53.387 54.000 -0.052 0.000 0.958 15 D CB 0.806 41.586 40.800 -0.033 0.000 1.144 15 D HN 0.378 nan 8.370 nan 0.000 0.458 16 Q N 0.671 120.442 119.800 -0.049 0.000 2.217 16 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 16 Q C 1.660 177.638 176.000 -0.036 0.000 0.988 16 Q CA 1.915 57.691 55.803 -0.045 0.000 0.878 16 Q CB -0.448 28.275 28.738 -0.025 0.000 0.909 16 Q HN 0.561 nan 8.270 nan 0.000 0.424 17 S N -0.343 115.339 115.700 -0.029 0.000 2.406 17 S HA -0.131 4.339 4.470 0.000 0.000 0.228 17 S C 1.726 176.312 174.600 -0.024 0.000 1.020 17 S CA 1.148 59.336 58.200 -0.020 0.000 0.965 17 S CB -0.119 63.072 63.200 -0.015 0.000 0.798 17 S HN 0.490 nan 8.310 nan 0.000 0.488 18 Q N 0.621 120.399 119.800 -0.036 0.000 2.096 18 Q HA 0.127 4.467 4.340 0.000 0.000 0.197 18 Q C 2.273 178.244 176.000 -0.049 0.000 0.964 18 Q CA 0.761 56.541 55.803 -0.039 0.000 0.838 18 Q CB -0.245 28.466 28.738 -0.046 0.000 0.906 18 Q HN 0.456 nan 8.270 nan 0.000 0.444 19 L N 0.449 121.624 121.223 -0.081 0.000 1.988 19 L HA -0.121 4.219 4.340 0.000 0.000 0.207 19 L C 2.259 179.108 176.870 -0.034 0.000 1.071 19 L CA 1.507 56.284 54.840 -0.105 0.000 0.744 19 L CB -0.416 41.518 42.059 -0.208 0.000 0.893 19 L HN 0.197 nan 8.230 nan 0.000 0.433 20 A N -0.352 122.455 122.820 -0.022 0.000 2.076 20 A HA -0.222 4.098 4.320 0.000 0.000 0.220 20 A C 2.099 179.692 177.584 0.015 0.000 1.160 20 A CA 1.872 53.914 52.037 0.008 0.000 0.653 20 A CB -0.782 18.221 19.000 0.004 0.000 0.801 20 A HN 0.559 nan 8.150 nan 0.000 0.455 21 L N -0.363 120.863 121.223 0.004 0.000 2.049 21 L HA -0.034 4.306 4.340 0.000 0.000 0.203 21 L C 2.083 178.965 176.870 0.020 0.000 1.074 21 L CA 2.227 57.072 54.840 0.009 0.000 0.749 21 L CB -0.713 41.346 42.059 -0.000 0.000 0.907 21 L HN 0.310 nan 8.230 nan 0.000 0.439 22 E N 0.327 120.537 120.200 0.016 0.000 2.110 22 E HA -0.221 4.129 4.350 0.000 0.000 0.193 22 E C 2.131 178.766 176.600 0.057 0.000 0.988 22 E CA 1.104 57.520 56.400 0.026 0.000 0.804 22 E CB -0.245 29.464 29.700 0.015 0.000 0.745 22 E HN 0.577 nan 8.360 nan 0.000 0.458 23 K N 0.652 121.098 120.400 0.077 0.000 2.147 23 K HA -0.198 4.122 4.320 0.000 0.000 0.205 23 K C 2.172 178.842 176.600 0.116 0.000 1.049 23 K CA 1.578 57.942 56.287 0.129 0.000 0.936 23 K CB -0.034 32.543 32.500 0.128 0.000 0.722 23 K HN 0.143 nan 8.250 nan 0.000 0.446 24 E N 1.461 121.706 120.200 0.074 0.000 2.046 24 E HA -0.134 4.216 4.350 0.000 0.000 0.190 24 E C 1.773 178.411 176.600 0.065 0.000 0.982 24 E CA 1.134 57.572 56.400 0.064 0.000 0.800 24 E CB -0.600 29.125 29.700 0.041 0.000 0.756 24 E HN 0.233 nan 8.360 nan 0.000 0.449 25 I N 0.791 121.392 120.570 0.052 0.000 2.399 25 I HA -0.256 3.914 4.170 0.000 0.000 0.254 25 I C 2.346 178.497 176.117 0.056 0.000 1.146 25 I CA 1.122 62.450 61.300 0.045 0.000 1.412 25 I CB -0.453 37.565 38.000 0.030 0.000 1.076 25 I HN 0.188 nan 8.210 nan 0.000 0.432 26 I N 0.129 120.742 120.570 0.072 0.000 2.163 26 I HA -0.254 3.916 4.170 0.000 0.000 0.240 26 I C 2.704 178.895 176.117 0.123 0.000 1.081 26 I CA 1.080 62.427 61.300 0.078 0.000 1.353 26 I CB -0.484 37.583 38.000 0.112 0.000 1.054 26 I HN 0.247 nan 8.210 nan 0.000 0.407 27 Q N 0.573 120.467 119.800 0.156 0.000 2.112 27 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 27 Q C 2.113 178.173 176.000 0.101 0.000 0.987 27 Q CA 1.744 57.631 55.803 0.140 0.000 0.858 27 Q CB -0.666 28.131 28.738 0.098 0.000 0.905 27 Q HN 0.493 nan 8.270 nan 0.000 0.420 28 R N 0.430 120.978 120.500 0.081 0.000 2.109 28 R HA -0.166 4.174 4.340 0.000 0.000 0.227 28 R C 2.238 178.592 176.300 0.089 0.000 1.132 28 R CA 1.906 58.046 56.100 0.066 0.000 0.907 28 R CB -0.623 29.708 30.300 0.052 0.000 0.825 28 R HN 0.188 nan 8.270 nan 0.000 0.432 29 A N 1.233 124.119 122.820 0.110 0.000 1.929 29 A HA -0.250 4.070 4.320 0.000 0.000 0.221 29 A C 2.340 180.073 177.584 0.248 0.000 1.211 29 A CA 2.158 54.313 52.037 0.197 0.000 0.657 29 A CB -1.007 18.070 19.000 0.127 0.000 0.827 29 A HN 0.470 nan 8.150 nan 0.000 0.462 30 L N -1.119 120.193 121.223 0.148 0.000 1.971 30 L HA -0.265 4.075 4.340 0.000 0.000 0.215 30 L C 2.768 179.720 176.870 0.136 0.000 1.072 30 L CA 2.087 57.010 54.840 0.138 0.000 0.758 30 L CB -0.892 41.244 42.059 0.129 0.000 0.889 30 L HN 0.508 nan 8.230 nan 0.000 0.433 31 E N 0.438 120.695 120.200 0.095 0.000 2.049 31 E HA -0.255 4.095 4.350 0.000 0.000 0.198 31 E C 1.848 178.460 176.600 0.020 0.000 1.007 31 E CA 1.803 58.236 56.400 0.054 0.000 0.809 31 E CB -0.402 29.318 29.700 0.034 0.000 0.749 31 E HN 0.613 nan 8.360 nan 0.000 0.450 32 N N -0.516 118.182 118.700 -0.003 0.000 2.334 32 N HA -0.189 4.551 4.740 0.000 0.000 0.187 32 N C 0.678 175.962 175.510 -0.375 0.000 1.016 32 N CA 0.821 53.766 53.050 -0.174 0.000 0.879 32 N CB -0.065 38.302 38.487 -0.200 0.000 0.965 32 N HN 0.214 nan 8.380 nan 0.000 0.438 33 Y N -0.723 119.573 120.300 -0.006 0.000 2.660 33 Y HA 0.309 4.859 4.550 0.000 0.000 0.254 33 Y C 1.216 177.116 175.900 -0.001 0.000 1.176 33 Y CA -0.405 57.688 58.100 -0.011 0.000 1.195 33 Y CB 0.816 39.260 38.460 -0.028 0.000 1.190 33 Y HN -0.021 nan 8.280 nan 0.000 0.535 34 G N 0.558 109.408 108.800 0.083 0.000 2.198 34 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 34 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 34 G C 0.750 175.702 174.900 0.087 0.000 1.042 34 G CA 0.147 45.288 45.100 0.069 0.000 0.791 34 G HN 0.641 nan 8.290 nan 0.000 0.502 35 A N -0.381 122.497 122.820 0.097 0.000 2.529 35 A HA 0.815 5.135 4.320 0.000 0.000 0.243 35 A C 1.283 178.911 177.584 0.073 0.000 1.781 35 A CA 1.556 53.648 52.037 0.091 0.000 0.877 35 A CB 0.282 19.339 19.000 0.096 0.000 1.601 35 A HN 1.892 nan 8.150 nan 0.000 0.674 36 R N -2.269 118.272 120.500 0.069 0.000 3.076 36 R HA 0.063 4.403 4.340 0.000 0.000 0.293 36 R C -2.089 174.238 176.300 0.045 0.000 0.724 36 R CA -0.273 55.858 56.100 0.051 0.000 0.919 36 R CB -0.907 29.419 30.300 0.043 0.000 1.493 36 R HN 0.551 nan 8.270 nan 0.000 0.391 37 V N 4.949 124.887 119.914 0.040 0.000 2.446 37 V HA 0.063 4.183 4.120 0.000 0.000 0.276 37 V C 1.276 177.379 176.094 0.014 0.000 1.030 37 V CA 0.359 62.672 62.300 0.022 0.000 1.033 37 V CB 1.260 33.076 31.823 -0.012 0.000 0.993 37 V HN 0.749 nan 8.190 nan 0.000 0.477 38 E N 3.141 123.352 120.200 0.018 0.000 2.075 38 E HA 0.094 4.444 4.350 0.000 0.000 0.190 38 E C 0.531 177.163 176.600 0.052 0.000 0.969 38 E CA 0.680 57.099 56.400 0.032 0.000 0.815 38 E CB 0.426 30.147 29.700 0.035 0.000 0.776 38 E HN 0.615 nan 8.360 nan 0.000 0.457 39 K N -0.297 120.151 120.400 0.079 0.000 2.399 39 K HA 0.625 4.945 4.320 0.000 0.000 0.260 39 K C -1.628 175.084 176.600 0.187 0.000 1.049 39 K CA -0.767 55.614 56.287 0.158 0.000 0.890 39 K CB 3.143 35.810 32.500 0.278 0.000 1.430 39 K HN -0.106 nan 8.250 nan 0.000 0.459 40 V N 0.398 120.479 119.914 0.279 0.000 3.177 40 V HA 0.360 4.480 4.120 0.000 0.000 0.287 40 V C -2.242 174.025 176.094 0.288 0.000 1.465 40 V CA -0.414 62.063 62.300 0.294 0.000 1.020 40 V CB 2.339 34.131 31.823 -0.052 0.000 1.152 40 V HN 0.827 nan 8.190 nan 0.000 0.448 41 E N 3.002 123.414 120.200 0.353 0.000 2.291 41 E HA 0.403 4.753 4.350 0.000 0.000 0.276 41 E C -1.480 175.214 176.600 0.157 0.000 0.896 41 E CA -0.465 56.026 56.400 0.150 0.000 0.774 41 E CB 2.482 32.162 29.700 -0.033 0.000 1.227 41 E HN 0.698 nan 8.360 nan 0.000 0.413 42 E N 4.585 124.826 120.200 0.068 0.000 2.376 42 E HA 0.136 4.486 4.350 0.000 0.000 0.236 42 E C 0.336 176.901 176.600 -0.057 0.000 0.962 42 E CA -0.179 56.244 56.400 0.039 0.000 0.768 42 E CB 0.390 30.134 29.700 0.074 0.000 1.236 42 E HN 0.398 nan 8.360 nan 0.000 0.431 43 L N 2.454 123.625 121.223 -0.087 0.000 2.418 43 L HA 0.141 4.481 4.340 0.000 0.000 0.218 43 L C 1.623 178.350 176.870 -0.239 0.000 1.125 43 L CA 1.424 56.185 54.840 -0.131 0.000 0.835 43 L CB -1.714 40.263 42.059 -0.137 0.000 0.953 43 L HN 0.802 nan 8.230 nan 0.000 0.454 44 G N 1.212 109.697 108.800 -0.524 0.000 2.692 44 G HA2 -0.374 3.586 3.960 0.000 0.000 0.339 44 G HA3 -0.374 3.586 3.960 0.000 0.000 0.339 44 G C 0.510 175.199 174.900 -0.352 0.000 1.226 44 G CA 0.358 44.684 45.100 -1.290 0.000 0.979 44 G HN 0.286 nan 8.290 nan 0.000 0.549 45 L N 1.679 122.899 121.223 -0.006 0.000 2.559 45 L HA 0.400 4.740 4.340 0.000 0.000 0.274 45 L C 1.016 177.928 176.870 0.070 0.000 1.205 45 L CA 0.518 55.455 54.840 0.162 0.000 0.907 45 L CB 0.094 42.260 42.059 0.178 0.000 1.153 45 L HN 0.505 nan 8.230 nan 0.000 0.490 46 R N 3.131 123.700 120.500 0.114 0.000 2.561 46 R HA 0.316 4.656 4.340 0.000 0.000 0.266 46 R C -1.185 175.148 176.300 0.054 0.000 1.091 46 R CA -1.165 54.939 56.100 0.007 0.000 0.927 46 R CB 1.866 32.030 30.300 -0.228 0.000 1.240 46 R HN 0.441 nan 8.270 nan 0.000 0.449 47 R N 3.102 123.600 120.500 -0.002 0.000 2.343 47 R HA 0.190 4.530 4.340 0.000 0.000 0.326 47 R C 0.227 176.523 176.300 -0.007 0.000 1.055 47 R CA -0.109 55.993 56.100 0.005 0.000 0.961 47 R CB -0.254 30.041 30.300 -0.008 0.000 0.978 47 R HN 0.442 nan 8.270 nan 0.000 0.443 48 L N 1.542 122.765 121.223 -0.001 0.000 2.461 48 L HA 0.057 4.397 4.340 0.000 0.000 0.272 48 L C 1.658 178.482 176.870 -0.076 0.000 1.197 48 L CA -0.068 54.732 54.840 -0.067 0.000 0.836 48 L CB 0.554 42.515 42.059 -0.164 0.000 1.105 48 L HN 0.615 nan 8.230 nan 0.000 0.477 49 A N 2.837 125.612 122.820 -0.075 0.000 2.119 49 A HA -0.017 4.303 4.320 0.000 0.000 0.217 49 A C 0.236 177.911 177.584 0.151 0.000 1.153 49 A CA 0.985 53.059 52.037 0.061 0.000 0.692 49 A CB -0.340 18.753 19.000 0.154 0.000 0.799 49 A HN 0.703 nan 8.150 nan 0.000 0.458 50 Y N -3.464 116.862 120.300 0.042 0.000 2.544 50 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 50 Y C -3.218 172.704 175.900 0.037 0.000 1.062 50 Y CA -3.702 54.418 58.100 0.033 0.000 1.023 50 Y CB 0.470 38.947 38.460 0.028 0.000 1.308 50 Y HN -0.135 nan 8.280 nan 0.000 0.457 51 P HA 0.212 nan 4.420 nan 0.000 0.267 51 P C -0.614 176.727 177.300 0.069 0.000 1.205 51 P CA 0.502 63.632 63.100 0.051 0.000 0.765 51 P CB 1.341 33.085 31.700 0.073 0.000 0.828 52 I N 2.018 122.573 120.570 -0.024 0.000 2.406 52 I HA 0.334 4.504 4.170 0.000 0.000 0.290 52 I C 0.665 176.789 176.117 0.011 0.000 0.999 52 I CA -0.846 60.456 61.300 0.002 0.000 1.124 52 I CB 1.530 39.480 38.000 -0.083 0.000 1.289 52 I HN 0.511 nan 8.210 nan 0.000 0.441 53 A N 5.899 128.738 122.820 0.032 0.000 2.822 53 A HA -0.242 4.078 4.320 0.000 0.000 0.287 53 A C 1.229 178.823 177.584 0.018 0.000 1.479 53 A CA 1.214 53.262 52.037 0.018 0.000 0.779 53 A CB -1.347 17.654 19.000 0.002 0.000 1.022 53 A HN 0.875 nan 8.150 nan 0.000 0.532 54 K N -2.059 118.358 120.400 0.029 0.000 3.606 54 K HA -0.197 4.123 4.320 0.000 0.000 0.289 54 K C -0.130 176.482 176.600 0.020 0.000 1.221 54 K CA 1.689 57.992 56.287 0.026 0.000 1.028 54 K CB -1.931 30.581 32.500 0.019 0.000 1.299 54 K HN 0.909 nan 8.250 nan 0.000 0.454 55 D N 1.667 122.075 120.400 0.012 0.000 2.256 55 D HA 0.113 4.753 4.640 0.000 0.000 0.250 55 D C -1.351 174.951 176.300 0.004 0.000 1.093 55 D CA -1.358 52.648 54.000 0.009 0.000 0.882 55 D CB 1.342 42.145 40.800 0.005 0.000 1.185 55 D HN -0.035 nan 8.370 nan 0.000 0.437 56 P HA -0.039 nan 4.420 nan 0.000 0.245 56 P C -0.274 177.032 177.300 0.010 0.000 1.212 56 P CA 0.633 63.738 63.100 0.009 0.000 0.774 56 P CB 0.523 32.233 31.700 0.017 0.000 0.999 57 Q N -2.121 117.691 119.800 0.021 0.000 2.685 57 Q HA 0.708 5.048 4.340 0.000 0.000 0.301 57 Q C -1.208 174.833 176.000 0.068 0.000 0.924 57 Q CA -1.169 54.667 55.803 0.055 0.000 0.755 57 Q CB 1.177 29.957 28.738 0.071 0.000 1.470 57 Q HN -0.083 nan 8.270 nan 0.000 0.434 58 G N -0.348 108.535 108.800 0.137 0.000 2.692 58 G HA2 0.468 4.428 3.960 0.000 0.000 0.291 58 G HA3 0.468 4.428 3.960 0.000 0.000 0.291 58 G C -2.466 172.563 174.900 0.215 0.000 1.423 58 G CA -0.667 44.488 45.100 0.092 0.000 0.843 58 G HN 0.447 nan 8.290 nan 0.000 0.486 59 Y N 0.995 121.297 120.300 0.004 0.000 2.434 59 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 59 Y C -0.675 175.245 175.900 0.033 0.000 0.965 59 Y CA -1.144 57.006 58.100 0.085 0.000 1.205 59 Y CB 0.403 38.891 38.460 0.046 0.000 1.121 59 Y HN 0.288 nan 8.280 nan 0.000 0.507 60 F N 5.968 125.780 119.950 -0.230 0.000 2.412 60 F HA 0.455 4.982 4.527 0.000 0.000 0.348 60 F C -0.276 175.467 175.800 -0.095 0.000 1.102 60 F CA -0.234 57.696 58.000 -0.117 0.000 1.196 60 F CB 0.605 39.553 39.000 -0.086 0.000 1.144 60 F HN 0.270 nan 8.300 nan 0.000 0.541 61 L N 1.674 123.019 121.223 0.204 0.000 2.333 61 L HA 0.520 4.860 4.340 0.000 0.000 0.263 61 L C -1.625 175.510 176.870 0.442 0.000 1.014 61 L CA -0.928 54.102 54.840 0.316 0.000 0.820 61 L CB 2.730 44.977 42.059 0.315 0.000 1.352 61 L HN 0.759 nan 8.230 nan 0.000 0.421 62 W N 2.356 123.869 121.300 0.354 0.000 3.097 62 W HA 0.427 5.087 4.660 0.000 0.000 0.325 62 W C -1.967 174.842 176.519 0.483 0.000 1.056 62 W CA -0.385 57.145 57.345 0.308 0.000 1.254 62 W CB 0.778 30.341 29.460 0.172 0.000 1.202 62 W HN 0.243 nan 8.180 nan 0.000 0.400 63 Y N 4.469 124.552 120.300 -0.362 0.000 2.352 63 Y HA 0.347 4.897 4.550 0.000 0.000 0.339 63 Y C 0.255 175.713 175.900 -0.737 0.000 0.992 63 Y CA -1.395 56.483 58.100 -0.371 0.000 1.100 63 Y CB 2.216 40.574 38.460 -0.170 0.000 1.192 63 Y HN 0.284 nan 8.280 nan 0.000 0.458 64 Q N 4.180 123.685 119.800 -0.493 0.000 2.314 64 Q HA 0.576 4.916 4.340 0.000 0.000 0.259 64 Q C -1.303 174.626 176.000 -0.118 0.000 0.951 64 Q CA -0.687 54.862 55.803 -0.423 0.000 0.909 64 Q CB 1.475 30.050 28.738 -0.272 0.000 1.236 64 Q HN 0.659 nan 8.270 nan 0.000 0.444 65 V N 0.421 120.300 119.914 -0.057 0.000 3.160 65 V HA 0.650 4.770 4.120 0.000 0.000 0.310 65 V C -1.300 174.821 176.094 0.045 0.000 1.181 65 V CA -0.952 61.360 62.300 0.021 0.000 1.047 65 V CB 2.092 33.951 31.823 0.060 0.000 1.068 65 V HN 0.899 nan 8.190 nan 0.000 0.441 66 E N 2.509 122.742 120.200 0.056 0.000 2.331 66 E HA 0.624 4.974 4.350 0.000 0.000 0.243 66 E C -0.713 175.942 176.600 0.093 0.000 0.925 66 E CA -0.619 55.809 56.400 0.047 0.000 0.760 66 E CB 1.275 30.985 29.700 0.017 0.000 1.254 66 E HN 0.898 nan 8.360 nan 0.000 0.419 67 M N 1.350 121.056 119.600 0.177 0.000 2.755 67 M HA 0.720 5.200 4.480 0.000 0.000 0.298 67 M C -2.688 173.737 176.300 0.209 0.000 1.251 67 M CA -2.606 52.800 55.300 0.177 0.000 0.817 67 M CB 1.979 34.678 32.600 0.164 0.000 1.760 67 M HN -0.026 nan 8.290 nan 0.000 0.473 68 P HA 0.150 nan 4.420 nan 0.000 0.275 68 P C -0.692 176.709 177.300 0.168 0.000 1.276 68 P CA 0.072 63.252 63.100 0.133 0.000 0.782 68 P CB 0.487 32.241 31.700 0.090 0.000 0.851 69 E N 2.420 122.753 120.200 0.222 0.000 2.233 69 E HA -0.269 4.081 4.350 0.000 0.000 0.199 69 E C 1.108 177.774 176.600 0.109 0.000 1.004 69 E CA 1.605 58.161 56.400 0.259 0.000 0.819 69 E CB -0.807 29.021 29.700 0.214 0.000 0.738 69 E HN 0.528 nan 8.360 nan 0.000 0.478 70 D N 0.188 120.635 120.400 0.079 0.000 2.324 70 D HA -0.077 4.563 4.640 0.000 0.000 0.235 70 D C 0.739 177.062 176.300 0.038 0.000 1.095 70 D CA 0.165 54.194 54.000 0.047 0.000 0.871 70 D CB 0.096 40.923 40.800 0.045 0.000 0.906 70 D HN 0.168 nan 8.370 nan 0.000 0.522 71 R N -0.186 120.333 120.500 0.031 0.000 2.527 71 R HA 0.147 4.487 4.340 0.000 0.000 0.402 71 R C 1.249 177.510 176.300 -0.065 0.000 0.933 71 R CA 0.022 56.150 56.100 0.045 0.000 1.171 71 R CB 0.972 31.367 30.300 0.159 0.000 1.612 71 R HN -0.003 nan 8.270 nan 0.000 0.546 72 V N 0.800 120.615 119.914 -0.164 0.000 2.453 72 V HA -0.187 3.933 4.120 0.000 0.000 0.247 72 V C 1.813 177.729 176.094 -0.295 0.000 1.048 72 V CA 1.717 63.810 62.300 -0.344 0.000 1.049 72 V CB -0.484 30.943 31.823 -0.661 0.000 0.672 72 V HN 0.401 nan 8.190 nan 0.000 0.457 73 N N -0.102 118.476 118.700 -0.202 0.000 2.188 73 N HA -0.187 4.553 4.740 0.000 0.000 0.184 73 N C 1.641 177.038 175.510 -0.188 0.000 1.018 73 N CA 1.206 54.157 53.050 -0.166 0.000 0.858 73 N CB -0.054 38.373 38.487 -0.100 0.000 0.989 73 N HN 0.469 nan 8.380 nan 0.000 0.426 74 D N 0.932 121.217 120.400 -0.191 0.000 2.137 74 D HA -0.086 4.554 4.640 0.000 0.000 0.202 74 D C 2.069 177.990 176.300 -0.632 0.000 0.970 74 D CA 0.211 54.066 54.000 -0.241 0.000 0.837 74 D CB 0.018 40.813 40.800 -0.008 0.000 0.981 74 D HN 0.117 nan 8.370 nan 0.000 0.475 75 L N 1.244 121.988 121.223 -0.799 0.000 2.043 75 L HA -0.179 4.161 4.340 0.000 0.000 0.212 75 L C 2.114 178.650 176.870 -0.556 0.000 1.075 75 L CA 1.914 56.168 54.840 -0.977 0.000 0.752 75 L CB -1.031 40.721 42.059 -0.512 0.000 0.891 75 L HN -0.092 nan 8.230 nan 0.000 0.432 76 A N -0.162 122.429 122.820 -0.382 0.000 1.929 76 A HA -0.199 4.121 4.320 0.000 0.000 0.216 76 A C 2.441 179.893 177.584 -0.219 0.000 1.176 76 A CA 1.177 53.055 52.037 -0.265 0.000 0.628 76 A CB -0.584 18.286 19.000 -0.218 0.000 0.816 76 A HN 0.495 nan 8.150 nan 0.000 0.444 77 R N -0.153 120.215 120.500 -0.219 0.000 2.096 77 R HA -0.242 4.098 4.340 0.000 0.000 0.240 77 R C 2.084 178.304 176.300 -0.133 0.000 1.139 77 R CA 2.130 58.142 56.100 -0.148 0.000 0.952 77 R CB -0.272 29.956 30.300 -0.120 0.000 0.854 77 R HN 0.516 nan 8.270 nan 0.000 0.436 78 E N 0.748 120.838 120.200 -0.184 0.000 2.012 78 E HA -0.176 4.174 4.350 0.000 0.000 0.197 78 E C 2.080 178.625 176.600 -0.093 0.000 1.007 78 E CA 1.803 58.138 56.400 -0.108 0.000 0.816 78 E CB -0.469 29.162 29.700 -0.116 0.000 0.762 78 E HN 0.395 nan 8.360 nan 0.000 0.451 79 L N 0.147 121.289 121.223 -0.136 0.000 2.151 79 L HA -0.293 4.047 4.340 0.000 0.000 0.215 79 L C 2.584 179.400 176.870 -0.089 0.000 1.084 79 L CA 1.780 56.552 54.840 -0.113 0.000 0.764 79 L CB -0.542 41.422 42.059 -0.158 0.000 0.891 79 L HN 0.161 nan 8.230 nan 0.000 0.435 80 R N -0.217 120.229 120.500 -0.090 0.000 2.189 80 R HA -0.047 4.293 4.340 0.000 0.000 0.218 80 R C 2.235 178.506 176.300 -0.048 0.000 1.074 80 R CA 0.834 56.892 56.100 -0.070 0.000 0.991 80 R CB -0.249 30.009 30.300 -0.070 0.000 0.883 80 R HN 0.387 nan 8.270 nan 0.000 0.457 81 I N 1.026 121.572 120.570 -0.040 0.000 2.151 81 I HA -0.261 3.909 4.170 0.000 0.000 0.243 81 I C 0.809 176.913 176.117 -0.022 0.000 1.080 81 I CA 1.011 62.295 61.300 -0.025 0.000 1.339 81 I CB -0.354 37.637 38.000 -0.014 0.000 1.039 81 I HN 0.058 nan 8.210 nan 0.000 0.409 82 R N 2.156 122.642 120.500 -0.023 0.000 2.523 82 R HA -0.114 4.226 4.340 0.000 0.000 0.281 82 R C 0.547 176.834 176.300 -0.022 0.000 0.969 82 R CA 0.438 56.526 56.100 -0.019 0.000 1.093 82 R CB -0.068 30.220 30.300 -0.020 0.000 0.917 82 R HN 0.261 nan 8.270 nan 0.000 0.408 83 D N 1.213 121.602 120.400 -0.017 0.000 2.234 83 D HA -0.060 4.580 4.640 0.000 0.000 0.205 83 D C 0.956 177.244 176.300 -0.019 0.000 0.962 83 D CA 0.919 54.909 54.000 -0.017 0.000 0.855 83 D CB 0.184 40.977 40.800 -0.013 0.000 0.951 83 D HN 0.426 nan 8.370 nan 0.000 0.500 84 N N 0.074 118.762 118.700 -0.020 0.000 2.467 84 N HA -0.021 4.719 4.740 0.000 0.000 0.184 84 N C -0.101 175.394 175.510 -0.026 0.000 1.106 84 N CA 0.130 53.168 53.050 -0.021 0.000 0.892 84 N CB 1.185 39.660 38.487 -0.020 0.000 0.969 84 N HN 0.010 nan 8.380 nan 0.000 0.454 85 V N 2.422 122.317 119.914 -0.032 0.000 2.299 85 V HA 0.148 4.268 4.120 0.000 0.000 0.255 85 V C 1.161 177.223 176.094 -0.055 0.000 1.100 85 V CA -0.211 62.061 62.300 -0.047 0.000 0.938 85 V CB 0.973 32.765 31.823 -0.053 0.000 1.139 85 V HN -0.061 nan 8.190 nan 0.000 0.490 86 R N 2.366 122.828 120.500 -0.064 0.000 2.070 86 R HA 0.091 4.431 4.340 0.000 0.000 0.232 86 R C 1.215 177.474 176.300 -0.067 0.000 1.138 86 R CA 1.430 57.493 56.100 -0.063 0.000 0.936 86 R CB -0.030 30.224 30.300 -0.076 0.000 0.839 86 R HN 0.558 nan 8.270 nan 0.000 0.429 87 R N -0.441 120.000 120.500 -0.099 0.000 2.673 87 R HA 0.475 4.815 4.340 0.000 0.000 0.281 87 R C -1.708 174.530 176.300 -0.104 0.000 0.991 87 R CA -0.585 55.463 56.100 -0.086 0.000 0.896 87 R CB 2.117 32.370 30.300 -0.078 0.000 1.201 87 R HN -0.073 nan 8.270 nan 0.000 0.457 88 V N 4.757 124.619 119.914 -0.085 0.000 2.483 88 V HA 0.458 4.578 4.120 0.000 0.000 0.297 88 V C -0.633 175.413 176.094 -0.079 0.000 1.027 88 V CA -0.700 61.539 62.300 -0.101 0.000 0.855 88 V CB 1.641 33.393 31.823 -0.118 0.000 0.995 88 V HN 0.791 nan 8.190 nan 0.000 0.424 89 M N 6.450 126.008 119.600 -0.070 0.000 2.321 89 M HA 0.739 5.219 4.480 0.000 0.000 0.315 89 M C -1.637 174.626 176.300 -0.061 0.000 1.052 89 M CA -0.180 55.097 55.300 -0.039 0.000 0.936 89 M CB 1.937 34.546 32.600 0.016 0.000 1.639 89 M HN 0.317 nan 8.290 nan 0.000 0.433 90 V N 6.042 125.916 119.914 -0.066 0.000 2.327 90 V HA 0.403 4.523 4.120 0.000 0.000 0.272 90 V C -0.521 175.561 176.094 -0.020 0.000 1.019 90 V CA -0.732 61.517 62.300 -0.085 0.000 0.814 90 V CB 1.025 32.746 31.823 -0.170 0.000 1.040 90 V HN 0.758 nan 8.190 nan 0.000 0.440 91 V N 3.641 123.575 119.914 0.033 0.000 2.785 91 V HA 0.333 4.453 4.120 0.000 0.000 0.300 91 V C 0.466 176.657 176.094 0.163 0.000 1.062 91 V CA -0.619 61.733 62.300 0.085 0.000 1.029 91 V CB 1.868 33.747 31.823 0.093 0.000 1.024 91 V HN 0.780 nan 8.190 nan 0.000 0.477 92 K N 2.143 122.651 120.400 0.179 0.000 2.234 92 K HA 0.289 4.609 4.320 0.000 0.000 0.282 92 K C 0.080 176.717 176.600 0.062 0.000 1.039 92 K CA -0.277 56.118 56.287 0.180 0.000 0.928 92 K CB 0.674 33.248 32.500 0.124 0.000 1.039 92 K HN 0.791 nan 8.250 nan 0.000 0.470 93 S N 3.239 118.938 115.700 -0.001 0.000 2.558 93 S HA 0.003 4.473 4.470 0.000 0.000 0.288 93 S C -0.543 174.067 174.600 0.016 0.000 1.318 93 S CA -0.148 58.062 58.200 0.017 0.000 1.056 93 S CB 0.550 63.740 63.200 -0.017 0.000 0.853 93 S HN 0.547 nan 8.310 nan 0.000 0.505 94 Q N 0.816 120.648 119.800 0.054 0.000 2.377 94 Q HA 0.346 4.686 4.340 0.000 0.000 0.279 94 Q C -1.376 174.667 176.000 0.071 0.000 1.049 94 Q CA -1.083 54.751 55.803 0.052 0.000 0.825 94 Q CB 1.440 30.212 28.738 0.057 0.000 1.401 94 Q HN 0.532 nan 8.270 nan 0.000 0.404 95 E N 2.136 122.375 120.200 0.066 0.000 2.436 95 E HA 0.108 4.458 4.350 0.000 0.000 0.262 95 E C -2.031 174.629 176.600 0.100 0.000 1.063 95 E CA -0.842 55.601 56.400 0.072 0.000 0.944 95 E CB -0.388 29.350 29.700 0.063 0.000 0.950 95 E HN 0.285 nan 8.360 nan 0.000 0.444 96 P HA 0.145 nan 4.420 nan 0.000 0.277 96 P C -0.986 176.414 177.300 0.165 0.000 1.276 96 P CA -0.259 62.907 63.100 0.110 0.000 0.788 96 P CB 0.425 32.162 31.700 0.062 0.000 1.114 97 F N 0.421 120.379 119.950 0.014 0.000 2.931 97 F HA 0.263 4.790 4.527 0.000 0.000 0.375 97 F C -0.410 175.395 175.800 0.007 0.000 1.243 97 F CA -0.840 57.166 58.000 0.010 0.000 1.206 97 F CB -0.030 38.978 39.000 0.012 0.000 1.643 97 F HN -0.038 nan 8.300 nan 0.000 0.593 98 L N 3.377 124.494 121.223 -0.177 0.000 2.371 98 L HA 0.569 4.909 4.340 0.000 0.000 0.234 98 L C 0.353 177.129 176.870 -0.158 0.000 1.230 98 L CA 0.578 55.348 54.840 -0.118 0.000 0.825 98 L CB 0.066 42.049 42.059 -0.127 0.000 1.157 98 L HN 0.616 nan 8.230 nan 0.000 0.565 99 A N 0.364 123.145 122.820 -0.065 0.000 2.573 99 A HA 0.430 4.750 4.320 0.000 0.000 0.299 99 A C -0.076 177.501 177.584 -0.012 0.000 1.060 99 A CA -0.214 51.811 52.037 -0.020 0.000 0.736 99 A CB 0.687 19.744 19.000 0.095 0.000 1.280 99 A HN 0.726 nan 8.150 nan 0.000 0.401 100 N N -1.009 117.682 118.700 -0.014 0.000 2.754 100 N HA -0.149 4.591 4.740 0.000 0.000 0.248 100 N C 0.044 175.541 175.510 -0.022 0.000 1.093 100 N CA 1.326 54.370 53.050 -0.010 0.000 0.699 100 N CB -0.907 37.581 38.487 0.003 0.000 1.016 100 N HN 1.953 nan 8.380 nan 0.000 0.552 101 A N 0.000 122.797 122.820 -0.038 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 101 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486