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 2qog_1_C DATA FIRST_RESID 1 DATA SEQUENCE HLLQFNKMIK FETRXKNAIP FYAFYGcYcG WGGRGRPKDA TDRccFVHDc DATA SEQUENCE cYGKLAXXKX cXXXXXNTKW DIYPYSLKSG YITcXGKGTW cEEQIcEcDR DATA SEQUENCE VAAEcLRRSL STYKYGYMFY PDXSRcRGPS ETc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.371 175.328 0.072 0.000 0.993 1 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 2 L N 3.242 124.545 121.223 0.132 0.000 2.051 2 L HA -0.190 4.150 4.340 0.000 0.000 0.214 2 L C 2.001 179.090 176.870 0.366 0.000 1.076 2 L CA 1.562 56.552 54.840 0.249 0.000 0.758 2 L CB -0.999 41.135 42.059 0.124 0.000 0.890 2 L HN 0.646 nan 8.230 nan 0.000 0.433 3 L N -0.935 120.610 121.223 0.538 0.000 2.141 3 L HA -0.176 4.164 4.340 0.000 0.000 0.209 3 L C 2.656 179.629 176.870 0.173 0.000 1.094 3 L CA 1.339 56.348 54.840 0.282 0.000 0.763 3 L CB -0.558 41.616 42.059 0.191 0.000 0.908 3 L HN 0.358 nan 8.230 nan 0.000 0.437 4 Q N -2.021 117.872 119.800 0.154 0.000 2.083 4 Q HA -0.186 4.155 4.340 0.000 0.000 0.198 4 Q C 2.144 178.210 176.000 0.109 0.000 0.969 4 Q CA 1.232 57.078 55.803 0.072 0.000 0.838 4 Q CB -0.285 28.332 28.738 -0.201 0.000 0.900 4 Q HN 0.387 nan 8.270 nan 0.000 0.436 5 F N 2.630 122.596 119.950 0.026 0.000 2.171 5 F HA -0.203 4.324 4.527 0.000 0.000 0.300 5 F C 1.903 177.691 175.800 -0.020 0.000 1.090 5 F CA 1.331 59.334 58.000 0.005 0.000 1.293 5 F CB -0.506 38.513 39.000 0.032 0.000 1.013 5 F HN 0.101 nan 8.300 nan 0.000 0.486 6 N N 0.868 119.519 118.700 -0.081 0.000 2.188 6 N HA -0.232 4.508 4.740 0.000 0.000 0.184 6 N C 2.052 177.522 175.510 -0.066 0.000 1.018 6 N CA 1.363 54.310 53.050 -0.170 0.000 0.858 6 N CB -0.322 38.146 38.487 -0.032 0.000 0.989 6 N HN 0.426 nan 8.380 nan 0.000 0.426 7 K N 0.358 120.783 120.400 0.042 0.000 2.057 7 K HA -0.035 4.285 4.320 0.000 0.000 0.206 7 K C 2.307 178.985 176.600 0.131 0.000 1.050 7 K CA 0.801 57.153 56.287 0.108 0.000 0.935 7 K CB 0.017 32.630 32.500 0.188 0.000 0.715 7 K HN 0.173 nan 8.250 nan 0.000 0.439 8 M N 0.539 120.199 119.600 0.100 0.000 2.080 8 M HA -0.189 4.291 4.480 0.000 0.000 0.260 8 M C 2.129 178.480 176.300 0.084 0.000 1.068 8 M CA 1.612 56.991 55.300 0.131 0.000 1.109 8 M CB -0.300 32.360 32.600 0.100 0.000 1.342 8 M HN 0.164 nan 8.290 nan 0.000 0.405 9 I N -0.316 120.182 120.570 -0.120 0.000 2.286 9 I HA -0.294 3.876 4.170 0.000 0.000 0.248 9 I C 2.643 178.703 176.117 -0.094 0.000 1.115 9 I CA 1.022 62.177 61.300 -0.241 0.000 1.392 9 I CB -0.450 37.243 38.000 -0.512 0.000 1.065 9 I HN 0.226 nan 8.210 nan 0.000 0.418 10 K N 0.706 121.099 120.400 -0.012 0.000 2.097 10 K HA -0.171 4.149 4.320 0.000 0.000 0.205 10 K C 2.092 178.734 176.600 0.071 0.000 1.050 10 K CA 1.510 57.816 56.287 0.032 0.000 0.938 10 K CB -0.422 32.114 32.500 0.060 0.000 0.718 10 K HN 0.194 nan 8.250 nan 0.000 0.442 11 F N 2.341 122.284 119.950 -0.013 0.000 2.113 11 F HA -0.148 4.379 4.527 0.000 0.000 0.297 11 F C 2.076 177.870 175.800 -0.010 0.000 1.103 11 F CA 1.524 59.528 58.000 0.007 0.000 1.248 11 F CB 0.047 39.076 39.000 0.049 0.000 0.999 11 F HN 0.029 nan 8.300 nan 0.000 0.475 12 E N -0.387 119.847 120.200 0.057 0.000 2.046 12 E HA -0.151 4.199 4.350 0.000 0.000 0.190 12 E C 2.275 178.794 176.600 -0.135 0.000 0.982 12 E CA 2.052 58.413 56.400 -0.064 0.000 0.800 12 E CB -0.776 28.937 29.700 0.023 0.000 0.756 12 E HN 0.546 nan 8.360 nan 0.000 0.449 13 T N -2.438 112.047 114.554 -0.116 0.000 3.014 13 T HA 0.203 4.553 4.350 0.000 0.000 0.250 13 T C 0.618 175.243 174.700 -0.124 0.000 1.060 13 T CA -0.178 61.855 62.100 -0.112 0.000 1.040 13 T CB 0.930 69.758 68.868 -0.067 0.000 0.971 13 T HN 0.037 nan 8.240 nan 0.000 0.497 17 N N 1.183 119.963 118.700 0.134 0.000 2.497 17 N HA 0.073 4.813 4.740 0.000 0.000 0.271 17 N C 0.853 176.493 175.510 0.217 0.000 1.142 17 N CA 0.301 53.452 53.050 0.168 0.000 0.965 17 N CB 1.520 40.124 38.487 0.196 0.000 1.077 17 N HN 0.778 nan 8.380 nan 0.000 0.462 18 A N 3.420 126.306 122.820 0.109 0.000 1.958 18 A HA -0.130 4.190 4.320 0.000 0.000 0.221 18 A C 0.990 178.587 177.584 0.021 0.000 1.178 18 A CA 1.127 53.212 52.037 0.081 0.000 0.642 18 A CB -0.317 18.606 19.000 -0.129 0.000 0.816 18 A HN 0.708 nan 8.150 nan 0.000 0.453 19 I N 0.336 120.907 120.570 0.001 0.000 2.330 19 I HA 0.232 4.402 4.170 0.000 0.000 0.289 19 I C -1.769 174.375 176.117 0.045 0.000 1.001 19 I CA -1.620 59.643 61.300 -0.062 0.000 1.193 19 I CB 2.248 40.233 38.000 -0.025 0.000 1.345 19 I HN 0.111 nan 8.210 nan 0.000 0.461 20 P HA 0.168 nan 4.420 nan 0.000 0.282 20 P C 1.025 178.137 177.300 -0.313 0.000 1.327 20 P CA 0.098 63.132 63.100 -0.110 0.000 0.949 20 P CB 0.283 32.009 31.700 0.043 0.000 1.445 21 F N -1.200 118.694 119.950 -0.093 0.000 2.451 21 F HA -0.033 4.494 4.527 0.000 0.000 0.299 21 F C 1.463 177.008 175.800 -0.424 0.000 1.101 21 F CA 1.261 59.108 58.000 -0.254 0.000 1.436 21 F CB -0.474 38.225 39.000 -0.502 0.000 1.074 21 F HN -0.083 nan 8.300 nan 0.000 0.553 22 Y N -2.388 117.938 120.300 0.044 0.000 2.437 22 Y HA 0.413 4.963 4.550 0.000 0.000 0.266 22 Y C 1.870 177.682 175.900 -0.146 0.000 1.077 22 Y CA -0.148 57.939 58.100 -0.022 0.000 1.235 22 Y CB -0.561 37.831 38.460 -0.115 0.000 1.303 22 Y HN -0.121 nan 8.280 nan 0.000 0.536 23 A N -0.526 122.136 122.820 -0.264 0.000 2.216 23 A HA 0.031 4.351 4.320 0.000 0.000 0.214 23 A C 0.938 178.143 177.584 -0.632 0.000 1.160 23 A CA 1.403 53.102 52.037 -0.562 0.000 0.725 23 A CB -0.971 17.480 19.000 -0.915 0.000 0.784 23 A HN 0.480 nan 8.150 nan 0.000 0.472 24 F N -4.461 115.516 119.950 0.045 0.000 2.856 24 F HA 0.255 4.782 4.527 0.000 0.000 0.338 24 F C 0.343 176.166 175.800 0.038 0.000 1.100 24 F CA -1.027 56.986 58.000 0.021 0.000 1.150 24 F CB 0.101 39.055 39.000 -0.078 0.000 1.101 24 F HN 0.108 nan 8.300 nan 0.000 0.548 25 Y N 2.898 123.232 120.300 0.057 0.000 2.717 25 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 25 Y C 1.262 177.177 175.900 0.026 0.000 1.217 25 Y CA 1.123 59.232 58.100 0.014 0.000 1.506 25 Y CB -0.118 38.353 38.460 0.019 0.000 1.268 25 Y HN 0.361 nan 8.280 nan 0.000 0.561 26 G N 3.406 111.993 108.800 -0.355 0.000 2.594 26 G HA2 -0.359 3.601 3.960 0.000 0.000 0.297 26 G HA3 -0.359 3.601 3.960 0.000 0.000 0.297 26 G C 0.915 175.816 174.900 0.002 0.000 1.273 26 G CA 0.156 45.081 45.100 -0.292 0.000 0.974 26 G HN 0.887 nan 8.290 nan 0.000 0.552 27 c N -1.618 116.992 118.600 0.017 0.000 2.590 27 c HA 0.417 4.988 4.570 0.000 0.000 0.272 27 c C 1.888 175.857 174.090 -0.203 0.000 1.338 27 c CA 1.314 57.603 56.329 -0.068 0.000 1.746 27 c CB -0.938 41.510 42.510 -0.102 0.000 2.020 27 c HN 0.498 nan 8.230 nan 0.000 0.531 28 Y N -2.077 118.296 120.300 0.122 0.000 2.471 28 Y HA 0.167 4.717 4.550 0.000 0.000 0.249 28 Y C 2.233 178.224 175.900 0.152 0.000 1.116 28 Y CA -0.214 57.981 58.100 0.158 0.000 1.240 28 Y CB -0.591 38.007 38.460 0.230 0.000 1.251 28 Y HN 0.214 nan 8.280 nan 0.000 0.527 29 c N 0.296 119.069 118.600 0.288 0.000 2.453 29 c HA 0.065 4.635 4.570 0.000 0.000 0.277 29 c C 2.017 176.200 174.090 0.154 0.000 1.262 29 c CA 1.072 57.535 56.329 0.222 0.000 1.718 29 c CB -1.261 41.410 42.510 0.269 0.000 2.031 29 c HN 0.589 nan 8.230 nan 0.000 0.480 30 G N -1.817 107.079 108.800 0.160 0.000 2.634 30 G HA2 0.365 4.325 3.960 0.000 0.000 0.255 30 G HA3 0.365 4.325 3.960 0.000 0.000 0.255 30 G C 0.218 175.201 174.900 0.138 0.000 1.205 30 G CA 0.269 45.457 45.100 0.147 0.000 0.884 30 G HN 0.843 nan 8.290 nan 0.000 0.549 31 W N -0.691 120.692 121.300 0.139 0.000 2.391 31 W HA 0.494 5.154 4.660 0.000 0.000 0.339 31 W C 1.280 177.862 176.519 0.105 0.000 1.252 31 W CA -0.195 57.224 57.345 0.122 0.000 1.304 31 W CB -0.901 nan 29.460 nan 0.000 1.179 31 W HN 2.402 nan 8.180 nan 0.000 0.567 32 G N 1.043 109.899 108.800 0.094 0.000 2.552 32 G HA2 0.523 4.483 3.960 0.000 0.000 0.267 32 G HA3 0.523 4.483 3.960 0.000 0.000 0.267 32 G C 1.410 176.341 174.900 0.052 0.000 1.174 32 G CA 1.984 47.127 45.100 0.071 0.000 0.955 32 G HN 3.324 nan 8.290 nan 0.000 0.546 33 G N -1.096 107.673 108.800 -0.051 0.000 2.911 33 G HA2 0.489 4.449 3.960 0.000 0.000 0.686 33 G HA3 0.489 4.449 3.960 0.000 0.000 0.686 33 G C -0.711 173.896 174.900 -0.488 0.000 1.136 33 G CA 0.743 45.658 45.100 -0.308 0.000 0.764 33 G HN 1.413 nan 8.290 nan 0.000 0.626 34 R N 0.343 120.371 120.500 -0.787 0.000 2.690 34 R HA 0.706 5.046 4.340 0.000 0.000 0.269 34 R C 0.629 176.727 176.300 -0.336 0.000 1.037 34 R CA 0.318 56.163 56.100 -0.425 0.000 0.877 34 R CB 1.716 31.943 30.300 -0.123 0.000 1.255 34 R HN 2.583 nan 8.270 nan 0.000 0.467 35 G N 1.597 110.401 108.800 0.007 0.000 2.594 35 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 35 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 35 G C -1.394 173.602 174.900 0.159 0.000 1.163 35 G CA -0.277 44.853 45.100 0.050 0.000 1.074 35 G HN 0.526 nan 8.290 nan 0.000 0.589 36 R N 1.122 121.690 120.500 0.113 0.000 2.575 36 R HA 0.556 4.896 4.340 0.000 0.000 0.293 36 R C -2.875 173.438 176.300 0.021 0.000 0.983 36 R CA -1.798 54.303 56.100 0.001 0.000 0.887 36 R CB 1.974 32.236 30.300 -0.063 0.000 1.184 36 R HN 0.327 nan 8.270 nan 0.000 0.445 37 P HA -0.020 nan 4.420 nan 0.000 0.261 37 P C -0.023 177.232 177.300 -0.076 0.000 1.173 37 P CA 0.273 63.352 63.100 -0.035 0.000 0.760 37 P CB 0.605 32.219 31.700 -0.142 0.000 0.783 38 K N 1.521 121.839 120.400 -0.138 0.000 2.167 38 K HA -0.044 4.276 4.320 0.000 0.000 0.203 38 K C 0.498 177.005 176.600 -0.156 0.000 1.052 38 K CA 1.266 57.380 56.287 -0.290 0.000 0.956 38 K CB 0.059 32.068 32.500 -0.818 0.000 0.735 38 K HN 0.677 nan 8.250 nan 0.000 0.451 39 D N -3.121 117.254 120.400 -0.042 0.000 2.768 39 D HA 0.191 4.831 4.640 0.000 0.000 0.327 39 D C 0.395 176.741 176.300 0.076 0.000 1.302 39 D CA -0.247 53.793 54.000 0.067 0.000 0.897 39 D CB 0.278 41.193 40.800 0.192 0.000 1.420 39 D HN -0.147 nan 8.370 nan 0.000 0.494 40 A N -0.121 122.745 122.820 0.075 0.000 1.903 40 A HA -0.199 4.121 4.320 0.000 0.000 0.219 40 A C 1.995 179.612 177.584 0.054 0.000 1.191 40 A CA 2.982 55.052 52.037 0.055 0.000 0.638 40 A CB -1.567 17.462 19.000 0.048 0.000 0.823 40 A HN 0.635 nan 8.150 nan 0.000 0.451 41 T N -0.542 114.047 114.554 0.057 0.000 2.684 41 T HA -0.177 4.173 4.350 0.000 0.000 0.267 41 T C 1.728 176.456 174.700 0.047 0.000 1.036 41 T CA 1.853 63.947 62.100 -0.010 0.000 1.148 41 T CB -0.455 68.264 68.868 -0.248 0.000 0.863 41 T HN 0.616 nan 8.240 nan 0.000 0.436 42 D N 0.351 120.850 120.400 0.165 0.000 2.219 42 D HA -0.059 4.581 4.640 0.000 0.000 0.205 42 D C 2.237 178.635 176.300 0.163 0.000 0.970 42 D CA 0.731 54.868 54.000 0.227 0.000 0.851 42 D CB -0.113 40.807 40.800 0.200 0.000 0.943 42 D HN 0.326 nan 8.370 nan 0.000 0.488 43 R N -0.580 119.979 120.500 0.099 0.000 2.090 43 R HA -0.053 4.287 4.340 0.000 0.000 0.228 43 R C 2.151 178.517 176.300 0.110 0.000 1.110 43 R CA 1.345 57.502 56.100 0.095 0.000 0.973 43 R CB -0.615 29.716 30.300 0.052 0.000 0.869 43 R HN 0.183 nan 8.270 nan 0.000 0.440 44 c N 0.160 118.799 118.600 0.065 0.000 2.398 44 c HA -0.187 4.383 4.570 0.000 0.000 0.276 44 c C 2.890 177.012 174.090 0.053 0.000 1.222 44 c CA 0.865 57.213 56.329 0.032 0.000 1.746 44 c CB -1.067 41.435 42.510 -0.013 0.000 2.039 44 c HN 0.710 nan 8.230 nan 0.000 0.470 45 c N -0.237 118.418 118.600 0.092 0.000 2.440 45 c HA -0.096 4.474 4.570 0.000 0.000 0.278 45 c C 2.394 176.570 174.090 0.144 0.000 1.295 45 c CA 0.777 57.185 56.329 0.132 0.000 1.738 45 c CB -1.691 40.937 42.510 0.196 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.909 121.825 119.950 -0.056 0.000 2.051 46 F HA -0.138 4.389 4.527 0.000 0.000 0.296 46 F C 2.276 177.969 175.800 -0.179 0.000 1.122 46 F CA 1.766 59.597 58.000 -0.281 0.000 1.201 46 F CB -0.871 37.812 39.000 -0.528 0.000 0.978 46 F HN 0.030 nan 8.300 nan 0.000 0.472 47 V N 0.747 120.508 119.914 -0.254 0.000 2.324 47 V HA -0.375 3.745 4.120 0.000 0.000 0.250 47 V C 2.662 178.572 176.094 -0.307 0.000 1.060 47 V CA 2.424 64.528 62.300 -0.328 0.000 1.042 47 V CB -1.116 30.632 31.823 -0.124 0.000 0.650 47 V HN 0.555 nan 8.190 nan 0.000 0.450 48 H N -0.110 118.785 119.070 -0.292 0.000 2.387 48 H HA -0.180 4.376 4.556 0.000 0.000 0.299 48 H C 2.103 177.162 175.328 -0.447 0.000 1.099 48 H CA 2.020 57.833 56.048 -0.392 0.000 1.315 48 H CB 0.019 29.543 29.762 -0.396 0.000 1.380 48 H HN 0.443 nan 8.280 nan 0.000 0.513 49 D N -0.167 120.063 120.400 -0.283 0.000 2.097 49 D HA -0.125 4.515 4.640 0.000 0.000 0.195 49 D C 2.585 178.715 176.300 -0.284 0.000 0.989 49 D CA 1.170 55.035 54.000 -0.224 0.000 0.827 49 D CB -0.652 40.115 40.800 -0.056 0.000 0.966 49 D HN 0.350 nan 8.370 nan 0.000 0.456 50 c N -0.011 118.329 118.600 -0.433 0.000 2.432 50 c HA -0.141 4.429 4.570 0.000 0.000 0.277 50 c C 3.028 176.965 174.090 -0.256 0.000 1.249 50 c CA 0.212 56.313 56.329 -0.380 0.000 1.725 50 c CB -1.001 41.190 42.510 -0.531 0.000 2.028 50 c HN 0.496 nan 8.230 nan 0.000 0.477 51 c N -0.240 118.181 118.600 -0.299 0.000 2.413 51 c HA -0.159 4.411 4.570 0.000 0.000 0.277 51 c C 2.619 176.628 174.090 -0.134 0.000 1.265 51 c CA 1.083 57.268 56.329 -0.240 0.000 1.752 51 c CB -1.501 40.817 42.510 -0.320 0.000 1.998 51 c HN 0.659 nan 8.230 nan 0.000 0.489 52 Y N 1.059 121.105 120.300 -0.423 0.000 2.337 52 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 52 Y C 2.646 178.417 175.900 -0.214 0.000 1.123 52 Y CA 1.133 59.023 58.100 -0.349 0.000 1.201 52 Y CB -1.358 36.878 38.460 -0.373 0.000 1.011 52 Y HN 0.392 nan 8.280 nan 0.000 0.545 53 G N -0.070 108.715 108.800 -0.024 0.000 2.450 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 53 G C 1.540 176.421 174.900 -0.031 0.000 1.130 53 G CA 0.657 45.737 45.100 -0.034 0.000 0.760 53 G HN 0.345 nan 8.290 nan 0.000 0.557 54 K N -0.234 120.141 120.400 -0.041 0.000 2.458 54 K HA 0.276 4.596 4.320 0.000 0.000 0.194 54 K C 0.380 176.999 176.600 0.032 0.000 1.024 54 K CA 0.036 56.320 56.287 -0.004 0.000 1.108 54 K CB 0.215 32.710 32.500 -0.007 0.000 0.846 54 K HN 0.287 nan 8.250 nan 0.000 0.518 55 L N 0.883 122.092 121.223 -0.023 0.000 3.083 55 L HA 0.332 4.672 4.340 0.000 0.000 0.286 55 L C 0.266 177.112 176.870 -0.039 0.000 1.307 55 L CA -0.634 54.193 54.840 -0.023 0.000 0.897 55 L CB 0.509 42.457 42.059 -0.185 0.000 1.306 55 L HN -0.011 nan 8.230 nan 0.000 0.569 68 T N -1.072 113.225 114.554 -0.429 0.000 2.977 68 T HA -0.077 4.274 4.350 0.000 0.000 0.271 68 T C 1.206 175.486 174.700 -0.701 0.000 1.105 68 T CA 1.119 62.747 62.100 -0.787 0.000 1.116 68 T CB 0.127 68.189 68.868 -1.344 0.000 0.878 68 T HN 0.392 nan 8.240 nan 0.000 0.509 69 K N -0.529 119.482 120.400 -0.648 0.000 2.244 69 K HA 0.172 4.492 4.320 0.000 0.000 0.200 69 K C 1.514 177.453 176.600 -1.103 0.000 1.052 69 K CA 0.666 56.384 56.287 -0.948 0.000 0.980 69 K CB 0.104 31.752 32.500 -1.419 0.000 0.838 69 K HN 0.532 nan 8.250 nan 0.000 0.481 70 W N 1.335 122.496 121.300 -0.230 0.000 2.975 70 W HA 0.159 4.819 4.660 0.000 0.000 0.316 70 W C -0.315 176.178 176.519 -0.044 0.000 1.131 70 W CA -0.985 56.179 57.345 -0.300 0.000 1.624 70 W CB 0.506 29.867 29.460 -0.165 0.000 1.038 70 W HN -0.203 nan 8.180 nan 0.000 0.571 71 D N 1.939 122.407 120.400 0.112 0.000 2.434 71 D HA 0.089 4.729 4.640 0.000 0.000 0.252 71 D C 0.015 176.377 176.300 0.103 0.000 1.185 71 D CA 0.640 54.710 54.000 0.116 0.000 0.886 71 D CB 0.725 41.558 40.800 0.055 0.000 1.148 71 D HN -0.048 nan 8.370 nan 0.000 0.483 72 I N 4.222 124.854 120.570 0.103 0.000 2.379 72 I HA 0.043 4.213 4.170 0.000 0.000 0.290 72 I C -0.055 176.059 176.117 -0.005 0.000 1.063 72 I CA -0.636 60.650 61.300 -0.022 0.000 1.351 72 I CB -0.084 37.918 38.000 0.003 0.000 1.410 72 I HN 0.254 nan 8.210 nan 0.000 0.505 73 Y N 5.142 125.511 120.300 0.115 0.000 2.496 73 Y HA 0.842 5.392 4.550 0.000 0.000 0.331 73 Y C -2.594 173.403 175.900 0.163 0.000 1.140 73 Y CA -3.204 54.952 58.100 0.093 0.000 1.166 73 Y CB -0.653 37.831 38.460 0.040 0.000 1.249 73 Y HN 0.306 nan 8.280 nan 0.000 0.479 74 P HA 0.540 nan 4.420 nan 0.000 0.292 74 P C -2.032 175.526 177.300 0.430 0.000 1.283 74 P CA 0.042 63.329 63.100 0.311 0.000 0.835 74 P CB 0.552 32.336 31.700 0.140 0.000 1.017 75 Y N -0.994 119.393 120.300 0.145 0.000 2.677 75 Y HA 0.775 5.325 4.550 0.000 0.000 0.334 75 Y C -0.771 175.128 175.900 -0.002 0.000 1.196 75 Y CA -1.364 56.780 58.100 0.074 0.000 1.059 75 Y CB 0.419 38.962 38.460 0.137 0.000 1.315 75 Y HN 0.380 nan 8.280 nan 0.000 0.455 76 S N 0.988 116.595 115.700 -0.155 0.000 2.570 76 S HA 0.733 5.203 4.470 0.000 0.000 0.286 76 S C -0.664 173.746 174.600 -0.317 0.000 1.099 76 S CA -0.770 57.236 58.200 -0.322 0.000 0.913 76 S CB 1.225 64.297 63.200 -0.214 0.000 1.085 76 S HN 0.838 nan 8.310 nan 0.000 0.480 77 L N 2.716 123.687 121.223 -0.419 0.000 3.128 77 L HA 0.348 4.688 4.340 0.000 0.000 0.277 77 L C 2.194 178.831 176.870 -0.388 0.000 1.171 77 L CA -0.241 54.262 54.840 -0.561 0.000 1.008 77 L CB -0.200 41.370 42.059 -0.816 0.000 1.442 77 L HN 0.595 nan 8.230 nan 0.000 0.584 78 K N 1.060 121.290 120.400 -0.284 0.000 2.059 78 K HA -0.190 4.130 4.320 0.000 0.000 0.212 78 K C 1.969 178.462 176.600 -0.178 0.000 1.050 78 K CA 1.889 58.067 56.287 -0.182 0.000 0.927 78 K CB 0.007 32.412 32.500 -0.157 0.000 0.714 78 K HN 0.161 nan 8.250 nan 0.000 0.447 79 S N -1.096 114.418 115.700 -0.310 0.000 2.420 79 S HA -0.134 4.336 4.470 0.000 0.000 0.237 79 S C 1.361 175.807 174.600 -0.256 0.000 1.023 79 S CA 1.397 59.350 58.200 -0.412 0.000 0.991 79 S CB -0.075 62.530 63.200 -0.991 0.000 0.792 79 S HN 0.682 nan 8.310 nan 0.000 0.488 80 G N -0.206 108.522 108.800 -0.120 0.000 2.211 80 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 80 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 80 G C -0.152 175.033 174.900 0.476 0.000 0.997 80 G CA -0.018 45.222 45.100 0.234 0.000 0.652 80 G HN 0.674 nan 8.290 nan 0.000 0.500 81 Y N -0.861 119.586 120.300 0.244 0.000 2.562 81 Y HA 0.780 5.330 4.550 0.000 0.000 0.345 81 Y C -0.032 175.913 175.900 0.076 0.000 1.045 81 Y CA -2.326 55.924 58.100 0.250 0.000 1.028 81 Y CB 0.899 39.445 38.460 0.144 0.000 1.297 81 Y HN 0.083 nan 8.280 nan 0.000 0.463 82 I N 2.918 123.641 120.570 0.255 0.000 2.517 82 I HA 0.196 4.366 4.170 0.000 0.000 0.285 82 I C -0.197 176.024 176.117 0.172 0.000 1.106 82 I CA 0.476 61.844 61.300 0.113 0.000 1.402 82 I CB 0.755 38.842 38.000 0.145 0.000 1.399 82 I HN 0.697 nan 8.210 nan 0.000 0.535 83 T N 5.537 120.151 114.554 0.100 0.000 2.824 83 T HA 0.338 4.688 4.350 0.000 0.000 0.282 83 T C -0.170 174.587 174.700 0.095 0.000 0.993 83 T CA -0.351 61.812 62.100 0.104 0.000 0.967 83 T CB 1.056 69.954 68.868 0.050 0.000 0.960 83 T HN 0.560 nan 8.240 nan 0.000 0.441 87 K N 0.049 120.466 120.400 0.028 0.000 2.350 87 K HA 0.645 4.965 4.320 0.000 0.000 0.279 87 K C 0.551 177.173 176.600 0.038 0.000 1.027 87 K CA 0.827 57.130 56.287 0.026 0.000 0.969 87 K CB 1.266 33.781 32.500 0.025 0.000 0.954 87 K HN 1.071 nan 8.250 nan 0.000 0.474 88 G N 0.708 109.532 108.800 0.040 0.000 2.529 88 G HA2 0.106 4.066 3.960 0.000 0.000 0.238 88 G HA3 0.106 4.066 3.960 0.000 0.000 0.238 88 G C -0.722 174.216 174.900 0.064 0.000 1.207 88 G CA -0.414 44.718 45.100 0.053 0.000 0.928 88 G HN 0.528 nan 8.290 nan 0.000 0.495 89 T N -1.889 112.710 114.554 0.075 0.000 2.856 89 T HA 0.161 4.511 4.350 0.000 0.000 0.306 89 T C 1.073 175.852 174.700 0.131 0.000 1.062 89 T CA 0.672 62.837 62.100 0.110 0.000 1.083 89 T CB 1.389 70.322 68.868 0.109 0.000 0.984 89 T HN 0.672 nan 8.240 nan 0.000 0.542 90 W N 1.191 122.486 121.300 -0.009 0.000 2.317 90 W HA -0.195 4.465 4.660 0.000 0.000 0.318 90 W C 2.404 178.904 176.519 -0.032 0.000 1.227 90 W CA 1.220 58.551 57.345 -0.022 0.000 1.269 90 W CB -1.014 28.431 29.460 -0.025 0.000 1.155 90 W HN 0.832 nan 8.180 nan 0.000 0.484 91 c N 0.523 119.192 118.600 0.115 0.000 2.393 91 c HA -0.242 4.328 4.570 0.000 0.000 0.276 91 c C 2.481 176.476 174.090 -0.158 0.000 1.215 91 c CA 1.811 58.089 56.329 -0.085 0.000 1.743 91 c CB -1.403 41.145 42.510 0.063 0.000 2.044 91 c HN 0.430 nan 8.230 nan 0.000 0.464 92 E N 0.251 120.431 120.200 -0.034 0.000 2.160 92 E HA -0.229 4.121 4.350 0.000 0.000 0.195 92 E C 1.968 178.511 176.600 -0.097 0.000 0.991 92 E CA 1.329 57.745 56.400 0.027 0.000 0.810 92 E CB -0.184 29.579 29.700 0.105 0.000 0.742 92 E HN 0.704 nan 8.360 nan 0.000 0.466 93 E N 0.253 120.344 120.200 -0.182 0.000 2.060 93 E HA -0.118 4.232 4.350 0.000 0.000 0.189 93 E C 2.220 178.594 176.600 -0.377 0.000 0.974 93 E CA 0.462 56.711 56.400 -0.252 0.000 0.808 93 E CB 0.111 29.694 29.700 -0.195 0.000 0.768 93 E HN 0.133 nan 8.360 nan 0.000 0.453 94 Q N 0.591 120.072 119.800 -0.531 0.000 2.096 94 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 94 Q C 2.320 178.060 176.000 -0.435 0.000 0.982 94 Q CA 1.213 56.659 55.803 -0.595 0.000 0.850 94 Q CB -0.260 27.874 28.738 -1.006 0.000 0.901 94 Q HN 0.391 nan 8.270 nan 0.000 0.422 95 I N -0.065 120.266 120.570 -0.400 0.000 2.142 95 I HA -0.293 3.877 4.170 0.000 0.000 0.240 95 I C 2.765 178.671 176.117 -0.352 0.000 1.078 95 I CA 0.983 62.096 61.300 -0.312 0.000 1.343 95 I CB -0.503 37.369 38.000 -0.213 0.000 1.046 95 I HN 0.253 nan 8.210 nan 0.000 0.405 96 c N 1.140 119.333 118.600 -0.678 0.000 2.413 96 c HA -0.197 4.373 4.570 0.000 0.000 0.277 96 c C 2.846 176.609 174.090 -0.545 0.000 1.265 96 c CA 1.689 57.326 56.329 -1.154 0.000 1.752 96 c CB -0.831 40.913 42.510 -1.276 0.000 1.998 96 c HN 0.528 nan 8.230 nan 0.000 0.489 97 E N 0.124 120.094 120.200 -0.383 0.000 2.051 97 E HA -0.145 4.205 4.350 0.000 0.000 0.192 97 E C 2.155 178.630 176.600 -0.210 0.000 0.991 97 E CA 2.173 58.421 56.400 -0.253 0.000 0.799 97 E CB -0.864 28.696 29.700 -0.235 0.000 0.748 97 E HN 0.728 nan 8.360 nan 0.000 0.449 98 c N 1.125 119.592 118.600 -0.222 0.000 2.413 98 c HA -0.145 4.425 4.570 0.000 0.000 0.276 98 c C 2.181 176.178 174.090 -0.156 0.000 1.236 98 c CA 1.109 57.316 56.329 -0.204 0.000 1.735 98 c CB -1.014 41.371 42.510 -0.209 0.000 2.031 98 c HN 0.525 nan 8.230 nan 0.000 0.474 99 D N -0.002 120.275 120.400 -0.204 0.000 2.097 99 D HA -0.122 4.518 4.640 0.000 0.000 0.197 99 D C 2.265 178.554 176.300 -0.018 0.000 0.984 99 D CA 0.957 54.774 54.000 -0.305 0.000 0.826 99 D CB -0.606 40.092 40.800 -0.171 0.000 0.973 99 D HN 0.491 nan 8.370 nan 0.000 0.460 100 R N 0.890 121.344 120.500 -0.076 0.000 2.083 100 R HA -0.130 4.210 4.340 0.000 0.000 0.237 100 R C 2.159 178.467 176.300 0.013 0.000 1.137 100 R CA 1.168 57.259 56.100 -0.015 0.000 0.951 100 R CB -0.377 29.890 30.300 -0.054 0.000 0.851 100 R HN 0.019 nan 8.270 nan 0.000 0.434 101 V N 1.024 120.922 119.914 -0.028 0.000 2.343 101 V HA -0.244 3.876 4.120 0.000 0.000 0.247 101 V C 2.494 178.590 176.094 0.003 0.000 1.051 101 V CA 2.014 64.301 62.300 -0.022 0.000 1.036 101 V CB -0.695 31.095 31.823 -0.055 0.000 0.654 101 V HN 0.587 nan 8.190 nan 0.000 0.451 102 A N -0.403 122.435 122.820 0.031 0.000 1.930 102 A HA -0.013 4.307 4.320 0.000 0.000 0.217 102 A C 2.384 179.996 177.584 0.047 0.000 1.175 102 A CA 1.822 53.890 52.037 0.052 0.000 0.627 102 A CB -0.621 18.411 19.000 0.053 0.000 0.815 102 A HN 0.554 nan 8.150 nan 0.000 0.443 103 A N -0.151 122.744 122.820 0.124 0.000 1.873 103 A HA -0.117 4.203 4.320 0.000 0.000 0.215 103 A C 1.962 179.529 177.584 -0.029 0.000 1.186 103 A CA 1.955 53.997 52.037 0.007 0.000 0.616 103 A CB -0.511 18.538 19.000 0.082 0.000 0.823 103 A HN 0.556 nan 8.150 nan 0.000 0.442 104 E N -0.438 119.773 120.200 0.019 0.000 2.058 104 E HA -0.219 4.131 4.350 0.000 0.000 0.194 104 E C 1.997 178.583 176.600 -0.023 0.000 0.997 104 E CA 1.555 57.962 56.400 0.012 0.000 0.801 104 E CB -0.667 29.048 29.700 0.026 0.000 0.746 104 E HN 0.551 nan 8.360 nan 0.000 0.450 105 c N -0.063 118.521 118.600 -0.027 0.000 2.413 105 c HA -0.105 4.465 4.570 0.000 0.000 0.276 105 c C 2.506 176.559 174.090 -0.062 0.000 1.248 105 c CA 0.951 57.259 56.329 -0.035 0.000 1.742 105 c CB -1.226 41.268 42.510 -0.026 0.000 2.017 105 c HN 0.527 nan 8.230 nan 0.000 0.481 106 L N 0.390 121.537 121.223 -0.127 0.000 2.056 106 L HA -0.106 4.234 4.340 0.000 0.000 0.207 106 L C 3.030 179.826 176.870 -0.123 0.000 1.078 106 L CA 1.761 56.478 54.840 -0.205 0.000 0.749 106 L CB -0.873 40.862 42.059 -0.539 0.000 0.901 106 L HN 0.371 nan 8.230 nan 0.000 0.433 107 R N 0.707 121.139 120.500 -0.113 0.000 2.120 107 R HA -0.129 4.211 4.340 0.000 0.000 0.234 107 R C 2.149 178.422 176.300 -0.045 0.000 1.123 107 R CA 1.260 57.314 56.100 -0.078 0.000 0.975 107 R CB -0.031 30.227 30.300 -0.070 0.000 0.866 107 R HN 0.325 nan 8.270 nan 0.000 0.446 108 R N -0.540 119.940 120.500 -0.034 0.000 2.313 108 R HA 0.076 4.416 4.340 0.000 0.000 0.199 108 R C 0.888 177.187 176.300 -0.003 0.000 0.958 108 R CA 0.543 56.633 56.100 -0.018 0.000 1.047 108 R CB 0.381 30.673 30.300 -0.014 0.000 0.955 108 R HN 0.092 nan 8.270 nan 0.000 0.481 109 S N 0.227 115.929 115.700 0.003 0.000 2.578 109 S HA 0.184 4.654 4.470 0.000 0.000 0.231 109 S C 1.401 176.040 174.600 0.064 0.000 0.994 109 S CA -0.339 57.881 58.200 0.033 0.000 0.956 109 S CB 0.436 63.655 63.200 0.033 0.000 0.870 109 S HN 0.193 nan 8.310 nan 0.000 0.494 110 L N 1.109 122.354 121.223 0.036 0.000 2.127 110 L HA -0.138 4.202 4.340 0.000 0.000 0.211 110 L C 2.363 179.264 176.870 0.052 0.000 1.089 110 L CA 0.961 55.819 54.840 0.031 0.000 0.757 110 L CB -0.460 41.578 42.059 -0.034 0.000 0.899 110 L HN 0.298 nan 8.230 nan 0.000 0.434 111 S N -0.880 114.845 115.700 0.040 0.000 2.370 111 S HA -0.186 4.284 4.470 0.000 0.000 0.226 111 S C 1.702 176.344 174.600 0.069 0.000 1.033 111 S CA 1.999 60.226 58.200 0.044 0.000 1.011 111 S CB -0.267 62.951 63.200 0.030 0.000 0.852 111 S HN 0.654 nan 8.310 nan 0.000 0.457 112 T N -1.673 112.932 114.554 0.086 0.000 3.214 112 T HA 0.234 4.584 4.350 0.000 0.000 0.264 112 T C -0.052 174.727 174.700 0.132 0.000 1.012 112 T CA -0.600 61.557 62.100 0.096 0.000 0.901 112 T CB -0.510 68.410 68.868 0.087 0.000 1.070 112 T HN 0.264 nan 8.240 nan 0.000 0.561 113 Y N 3.380 123.687 120.300 0.011 0.000 2.496 113 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 113 Y C -0.083 175.814 175.900 -0.005 0.000 1.080 113 Y CA -0.720 57.377 58.100 -0.005 0.000 1.355 113 Y CB 0.466 38.838 38.460 -0.146 0.000 1.193 113 Y HN 0.014 nan 8.280 nan 0.000 0.523 114 K N 7.030 127.261 120.400 -0.282 0.000 2.235 114 K HA 0.091 4.412 4.320 0.000 0.000 0.266 114 K C -0.087 176.286 176.600 -0.379 0.000 0.980 114 K CA -0.635 55.478 56.287 -0.290 0.000 0.849 114 K CB 1.226 33.381 32.500 -0.574 0.000 1.098 114 K HN 0.808 nan 8.250 nan 0.000 0.445 115 Y N 1.030 121.308 120.300 -0.037 0.000 2.333 115 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 115 Y C 2.259 178.132 175.900 -0.044 0.000 1.144 115 Y CA 1.726 59.878 58.100 0.087 0.000 1.228 115 Y CB -0.158 38.411 38.460 0.183 0.000 0.985 115 Y HN 0.901 nan 8.280 nan 0.000 0.542 116 G N -1.048 107.733 108.800 -0.031 0.000 2.442 116 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 116 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 116 G C 1.265 176.145 174.900 -0.032 0.000 1.141 116 G CA 0.742 45.817 45.100 -0.041 0.000 0.763 116 G HN 0.544 nan 8.290 nan 0.000 0.554 117 Y N 0.015 120.015 120.300 -0.500 0.000 2.578 117 Y HA 0.127 4.677 4.550 0.000 0.000 0.297 117 Y C 2.869 178.254 175.900 -0.859 0.000 1.176 117 Y CA -0.502 56.913 58.100 -1.142 0.000 1.315 117 Y CB -0.116 37.346 38.460 -1.663 0.000 1.031 117 Y HN 0.120 nan 8.280 nan 0.000 0.524 118 M N -0.349 119.076 119.600 -0.292 0.000 2.255 118 M HA -0.241 4.239 4.480 0.000 0.000 0.260 118 M C -0.152 175.984 176.300 -0.274 0.000 1.069 118 M CA 1.970 57.124 55.300 -0.242 0.000 1.089 118 M CB -0.515 31.958 32.600 -0.211 0.000 1.269 118 M HN 0.073 nan 8.290 nan 0.000 0.434 119 F N -0.514 119.553 119.950 0.195 0.000 2.334 119 F HA 0.285 4.813 4.527 0.000 0.000 0.367 119 F C -0.772 175.166 175.800 0.230 0.000 1.115 119 F CA -0.665 57.427 58.000 0.153 0.000 1.116 119 F CB 0.147 39.153 39.000 0.009 0.000 1.230 119 F HN -0.013 nan 8.300 nan 0.000 0.484 120 Y N 3.461 123.810 120.300 0.081 0.000 2.328 120 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 120 Y C -2.183 173.727 175.900 0.017 0.000 0.960 120 Y CA -3.460 54.654 58.100 0.023 0.000 1.134 120 Y CB 1.470 39.890 38.460 -0.067 0.000 1.166 120 Y HN 0.401 nan 8.280 nan 0.000 0.464 121 P HA 0.019 nan 4.420 nan 0.000 0.265 121 P C -0.583 176.676 177.300 -0.068 0.000 1.193 121 P CA 0.116 63.142 63.100 -0.122 0.000 0.765 121 P CB 0.719 32.303 31.700 -0.193 0.000 0.823 125 R N 0.935 121.397 120.500 -0.063 0.000 2.555 125 R HA 0.497 4.838 4.340 0.000 0.000 0.272 125 R C -0.067 176.237 176.300 0.006 0.000 1.089 125 R CA 0.303 56.386 56.100 -0.028 0.000 1.126 125 R CB -0.801 29.477 30.300 -0.038 0.000 1.250 125 R HN 0.339 nan 8.270 nan 0.000 0.551 126 c N 0.974 119.565 118.600 -0.015 0.000 2.969 126 c HA 0.351 4.921 4.570 0.000 0.000 0.260 126 c C 0.077 174.145 174.090 -0.038 0.000 1.618 126 c CA -0.621 55.692 56.329 -0.027 0.000 1.774 126 c CB -0.720 41.756 42.510 -0.056 0.000 3.063 126 c HN 0.392 nan 8.230 nan 0.000 0.506 127 R N 1.122 121.609 120.500 -0.022 0.000 2.532 127 R HA 0.800 5.140 4.340 0.000 0.000 0.295 127 R C 0.015 176.312 176.300 -0.005 0.000 0.968 127 R CA 0.630 56.721 56.100 -0.015 0.000 0.916 127 R CB 0.981 31.273 30.300 -0.014 0.000 1.124 127 R HN 0.446 nan 8.270 nan 0.000 0.463 128 G N 3.042 111.843 108.800 0.001 0.000 2.337 128 G HA2 0.131 4.091 3.960 0.000 0.000 0.298 128 G HA3 0.131 4.091 3.960 0.000 0.000 0.298 128 G C -2.796 172.111 174.900 0.012 0.000 1.335 128 G CA -0.923 44.179 45.100 0.004 0.000 0.875 128 G HN 0.543 nan 8.290 nan 0.000 0.579 129 P HA 0.230 nan 4.420 nan 0.000 0.257 129 P C 0.456 177.772 177.300 0.025 0.000 1.269 129 P CA 0.354 63.464 63.100 0.018 0.000 1.122 129 P CB 0.456 32.163 31.700 0.010 0.000 1.285 130 S N 2.932 118.662 115.700 0.051 0.000 2.998 130 S HA -0.118 4.352 4.470 0.000 0.000 0.348 130 S C 0.545 175.190 174.600 0.074 0.000 1.210 130 S CA -0.176 58.083 58.200 0.099 0.000 1.118 130 S CB -0.540 62.747 63.200 0.145 0.000 0.832 130 S HN 0.503 nan 8.310 nan 0.000 0.516 131 E N 3.997 124.182 120.200 -0.024 0.000 2.608 131 E HA -0.045 4.305 4.350 0.000 0.000 0.259 131 E C 0.485 177.120 176.600 0.059 0.000 0.951 131 E CA 0.224 56.548 56.400 -0.126 0.000 0.945 131 E CB 0.404 29.814 29.700 -0.483 0.000 0.916 131 E HN 0.762 nan 8.360 nan 0.000 0.477 132 T N 1.956 116.579 114.554 0.115 0.000 2.919 132 T HA 0.137 4.487 4.350 0.000 0.000 0.302 132 T C 0.743 175.634 174.700 0.318 0.000 1.031 132 T CA -1.090 61.123 62.100 0.188 0.000 1.127 132 T CB 0.763 69.691 68.868 0.100 0.000 0.952 132 T HN 0.470 nan 8.240 nan 0.000 0.540 133 c N 0.000 118.737 118.600 0.228 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.344 56.329 0.025 0.000 1.963 133 c CB 0.000 42.429 42.510 -0.135 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568