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 1qa9_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSQQIYGVKY GNVTFHVPSN QPLKEVLWKK QKDKVAELEN SEFRAFSSFK DATA SEQUENCE NRVYLDTKSG SLTIYNLTSS DEDEYEMESP NITDSMKFFL YVGES 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 0.000 174.477 174.600 -0.205 0.000 1.055 1 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 1 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 2 S N 2.445 118.047 115.700 -0.163 0.000 2.513 2 S HA 0.810 5.280 4.470 -0.000 0.000 0.299 2 S C -1.135 173.382 174.600 -0.138 0.000 1.087 2 S CA -0.272 57.829 58.200 -0.165 0.000 1.012 2 S CB 1.886 65.047 63.200 -0.064 0.000 1.044 2 S HN 0.662 nan 8.310 nan 0.000 0.485 3 Q N 1.658 121.375 119.800 -0.138 0.000 2.340 3 Q HA 0.348 4.688 4.340 -0.000 0.000 0.276 3 Q C -1.573 174.527 176.000 0.167 0.000 1.048 3 Q CA -0.647 55.166 55.803 0.018 0.000 0.832 3 Q CB 2.197 30.952 28.738 0.028 0.000 1.373 3 Q HN 0.709 nan 8.270 nan 0.000 0.409 4 Q N 3.029 122.958 119.800 0.216 0.000 2.314 4 Q HA 0.438 4.777 4.340 -0.000 0.000 0.259 4 Q C -0.548 175.637 176.000 0.309 0.000 0.951 4 Q CA -0.494 55.467 55.803 0.263 0.000 0.909 4 Q CB 1.449 30.347 28.738 0.267 0.000 1.236 4 Q HN 0.417 nan 8.270 nan 0.000 0.444 5 I N 2.545 123.284 120.570 0.281 0.000 2.362 5 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 5 I C -0.683 175.554 176.117 0.200 0.000 0.994 5 I CA -0.879 60.603 61.300 0.304 0.000 1.158 5 I CB 0.304 38.534 38.000 0.383 0.000 1.315 5 I HN 0.544 nan 8.210 nan 0.000 0.451 6 Y N 4.179 124.626 120.300 0.244 0.000 2.353 6 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 6 Y C 0.942 176.924 175.900 0.138 0.000 0.972 6 Y CA -0.104 58.120 58.100 0.208 0.000 1.157 6 Y CB 1.861 40.408 38.460 0.145 0.000 1.157 6 Y HN 0.729 nan 8.280 nan 0.000 0.495 7 G N 1.343 110.280 108.800 0.229 0.000 3.075 7 G HA2 0.708 4.668 3.960 -0.000 0.000 0.253 7 G HA3 0.708 4.668 3.960 -0.000 0.000 0.253 7 G C -1.297 173.679 174.900 0.127 0.000 1.353 7 G CA -0.906 44.273 45.100 0.133 0.000 1.051 7 G HN 0.598 nan 8.290 nan 0.000 0.553 8 V N -2.471 117.487 119.914 0.074 0.000 2.733 8 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 8 V C -0.184 175.926 176.094 0.026 0.000 1.084 8 V CA -1.436 60.903 62.300 0.065 0.000 0.905 8 V CB 1.261 33.129 31.823 0.075 0.000 1.010 8 V HN 0.866 nan 8.190 nan 0.000 0.424 9 K N 2.350 122.737 120.400 -0.021 0.000 2.591 9 K HA 0.057 4.376 4.320 -0.000 0.000 0.280 9 K C 0.167 176.722 176.600 -0.076 0.000 0.964 9 K CA 1.357 57.544 56.287 -0.167 0.000 1.014 9 K CB -0.198 32.111 32.500 -0.318 0.000 0.877 9 K HN 0.905 nan 8.250 nan 0.000 0.502 10 Y N -1.668 118.640 120.300 0.014 0.000 4.782 10 Y HA -0.361 4.189 4.550 -0.000 0.000 0.273 10 Y C 1.024 176.931 175.900 0.011 0.000 0.984 10 Y CA 0.614 58.721 58.100 0.011 0.000 1.897 10 Y CB -1.682 36.785 38.460 0.012 0.000 1.230 10 Y HN 0.806 nan 8.280 nan 0.000 0.470 11 G N 0.184 109.056 108.800 0.120 0.000 2.582 11 G HA2 0.523 4.483 3.960 -0.000 0.000 0.232 11 G HA3 0.523 4.483 3.960 -0.000 0.000 0.232 11 G C -0.466 174.439 174.900 0.009 0.000 1.458 11 G CA 0.147 45.287 45.100 0.066 0.000 1.062 11 G HN 0.346 nan 8.290 nan 0.000 0.566 12 N N -2.284 116.383 118.700 -0.054 0.000 2.598 12 N HA 0.523 5.263 4.740 -0.000 0.000 0.263 12 N C -0.998 174.381 175.510 -0.218 0.000 1.254 12 N CA -0.712 52.239 53.050 -0.166 0.000 0.863 12 N CB 1.915 40.247 38.487 -0.259 0.000 1.586 12 N HN 0.464 nan 8.380 nan 0.000 0.491 13 V N -1.206 118.510 119.914 -0.329 0.000 3.181 13 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 13 V C -0.389 175.370 176.094 -0.558 0.000 1.173 13 V CA -0.717 61.362 62.300 -0.367 0.000 1.052 13 V CB 1.958 33.566 31.823 -0.357 0.000 1.123 13 V HN 0.848 nan 8.190 nan 0.000 0.454 14 T N 1.370 115.586 114.554 -0.563 0.000 3.237 14 T HA 0.495 4.844 4.350 -0.000 0.000 0.319 14 T C -1.297 173.036 174.700 -0.611 0.000 1.037 14 T CA -0.107 61.591 62.100 -0.670 0.000 1.048 14 T CB 0.744 69.292 68.868 -0.533 0.000 1.081 14 T HN 0.311 nan 8.240 nan 0.000 0.455 15 F N 3.897 123.446 119.950 -0.667 0.000 2.405 15 F HA 0.276 4.803 4.527 -0.000 0.000 0.358 15 F C 1.279 176.769 175.800 -0.517 0.000 1.151 15 F CA -1.082 56.432 58.000 -0.810 0.000 1.161 15 F CB -0.147 38.127 39.000 -1.209 0.000 1.245 15 F HN 0.489 nan 8.300 nan 0.000 0.545 16 H N 2.722 121.788 119.070 -0.007 0.000 2.848 16 H HA 0.229 4.785 4.556 -0.000 0.000 0.317 16 H C -0.299 175.188 175.328 0.264 0.000 1.046 16 H CA 0.159 56.275 56.048 0.113 0.000 1.470 16 H CB 1.293 31.132 29.762 0.128 0.000 1.483 16 H HN 0.204 nan 8.280 nan 0.000 0.548 17 V N 7.373 127.497 119.914 0.350 0.000 2.409 17 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 17 V C -1.923 174.302 176.094 0.218 0.000 1.020 17 V CA -1.711 60.787 62.300 0.330 0.000 0.848 17 V CB 1.972 33.980 31.823 0.308 0.000 0.990 17 V HN 0.663 nan 8.190 nan 0.000 0.430 18 P HA 0.178 nan 4.420 nan 0.000 0.268 18 P C -0.339 177.010 177.300 0.080 0.000 1.485 18 P CA 0.270 63.438 63.100 0.112 0.000 1.102 18 P CB 0.659 32.412 31.700 0.088 0.000 1.501 19 S N 2.750 118.496 115.700 0.077 0.000 2.475 19 S HA 0.381 4.851 4.470 -0.000 0.000 0.298 19 S C 0.963 175.587 174.600 0.040 0.000 1.119 19 S CA -0.674 57.558 58.200 0.052 0.000 1.085 19 S CB 0.628 63.860 63.200 0.052 0.000 1.028 19 S HN 0.311 nan 8.310 nan 0.000 0.489 20 N N 1.934 120.651 118.700 0.028 0.000 2.503 20 N HA 0.057 4.797 4.740 -0.000 0.000 0.210 20 N C -0.074 175.446 175.510 0.018 0.000 1.077 20 N CA 0.030 53.094 53.050 0.023 0.000 0.855 20 N CB 0.281 38.779 38.487 0.018 0.000 1.323 20 N HN 0.568 nan 8.380 nan 0.000 0.452 21 Q N 2.705 122.513 119.800 0.014 0.000 2.322 21 Q HA 0.312 4.652 4.340 -0.000 0.000 0.265 21 Q C -2.599 173.406 176.000 0.008 0.000 0.985 21 Q CA -2.043 53.765 55.803 0.009 0.000 0.849 21 Q CB 2.063 30.803 28.738 0.004 0.000 1.274 21 Q HN -0.058 nan 8.270 nan 0.000 0.449 22 P HA -0.044 nan 4.420 nan 0.000 0.257 22 P C -0.688 176.612 177.300 -0.001 0.000 1.269 22 P CA 0.399 63.503 63.100 0.006 0.000 1.122 22 P CB -0.198 31.507 31.700 0.008 0.000 1.285 23 L N 3.273 124.493 121.223 -0.005 0.000 2.628 23 L HA -0.027 4.313 4.340 -0.000 0.000 0.274 23 L C 1.589 178.451 176.870 -0.013 0.000 1.209 23 L CA 0.466 55.298 54.840 -0.013 0.000 0.930 23 L CB -0.319 41.726 42.059 -0.023 0.000 1.183 23 L HN 0.225 nan 8.230 nan 0.000 0.492 24 K N 2.825 123.219 120.400 -0.010 0.000 2.476 24 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 24 K C -0.030 176.567 176.600 -0.005 0.000 1.025 24 K CA 0.237 56.521 56.287 -0.005 0.000 1.138 24 K CB 0.170 32.670 32.500 -0.000 0.000 0.860 24 K HN 0.561 nan 8.250 nan 0.000 0.515 25 E N 0.464 120.655 120.200 -0.014 0.000 2.597 25 E HA 0.196 4.546 4.350 -0.000 0.000 0.310 25 E C -1.919 174.660 176.600 -0.035 0.000 0.970 25 E CA -0.376 56.016 56.400 -0.014 0.000 0.819 25 E CB 1.989 31.682 29.700 -0.011 0.000 1.267 25 E HN -0.179 nan 8.360 nan 0.000 0.411 26 V N 3.425 123.320 119.914 -0.032 0.000 3.012 26 V HA 0.565 4.684 4.120 -0.000 0.000 0.307 26 V C -1.401 174.667 176.094 -0.044 0.000 1.166 26 V CA -0.849 61.404 62.300 -0.077 0.000 0.974 26 V CB 2.176 33.955 31.823 -0.074 0.000 1.040 26 V HN 0.568 nan 8.190 nan 0.000 0.428 27 L N 3.187 124.333 121.223 -0.130 0.000 2.439 27 L HA 0.709 5.049 4.340 -0.000 0.000 0.270 27 L C -1.828 174.966 176.870 -0.126 0.000 0.972 27 L CA -0.054 54.761 54.840 -0.042 0.000 0.836 27 L CB 1.735 43.768 42.059 -0.042 0.000 1.255 27 L HN 0.666 nan 8.230 nan 0.000 0.404 28 W N 4.932 126.246 121.300 0.023 0.000 2.496 28 W HA 0.667 5.327 4.660 -0.000 0.000 0.327 28 W C -0.177 176.342 176.519 0.001 0.000 1.086 28 W CA -0.356 57.008 57.345 0.032 0.000 1.222 28 W CB 1.775 31.261 29.460 0.043 0.000 1.304 28 W HN 0.292 nan 8.180 nan 0.000 0.547 29 K N 1.893 122.444 120.400 0.253 0.000 2.371 29 K HA 0.235 4.555 4.320 -0.000 0.000 0.251 29 K C -0.189 176.419 176.600 0.013 0.000 0.934 29 K CA -1.075 55.257 56.287 0.076 0.000 0.798 29 K CB 2.264 34.753 32.500 -0.018 0.000 1.204 29 K HN 0.307 nan 8.250 nan 0.000 0.427 30 K N 3.183 123.480 120.400 -0.171 0.000 2.965 30 K HA 0.004 4.324 4.320 -0.000 0.000 0.216 30 K C -1.083 175.282 176.600 -0.392 0.000 1.164 30 K CA 0.159 56.119 56.287 -0.546 0.000 1.153 30 K CB 0.011 32.246 32.500 -0.441 0.000 1.045 30 K HN 0.748 nan 8.250 nan 0.000 0.460 31 Q N 1.566 121.211 119.800 -0.258 0.000 2.344 31 Q HA -0.147 4.193 4.340 -0.000 0.000 0.269 31 Q C -0.788 175.136 176.000 -0.127 0.000 1.142 31 Q CA 0.625 56.317 55.803 -0.185 0.000 0.604 31 Q CB -0.492 28.117 28.738 -0.216 0.000 0.724 31 Q HN 0.360 nan 8.270 nan 0.000 0.319 32 K N -0.137 120.204 120.400 -0.098 0.000 3.539 32 K HA -0.212 4.108 4.320 -0.000 0.000 0.283 32 K C -0.613 175.938 176.600 -0.081 0.000 1.072 32 K CA 2.295 58.535 56.287 -0.079 0.000 1.092 32 K CB -0.859 31.601 32.500 -0.067 0.000 1.433 32 K HN 0.843 nan 8.250 nan 0.000 0.429 33 D N 0.873 121.220 120.400 -0.088 0.000 2.252 33 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 33 D C 0.252 176.495 176.300 -0.095 0.000 1.009 33 D CA -0.479 53.471 54.000 -0.084 0.000 0.870 33 D CB 1.356 42.127 40.800 -0.047 0.000 1.251 33 D HN -0.045 nan 8.370 nan 0.000 0.460 34 K N 0.287 120.602 120.400 -0.140 0.000 2.149 34 K HA 0.325 4.645 4.320 -0.000 0.000 0.245 34 K C 0.268 176.847 176.600 -0.035 0.000 1.024 34 K CA -0.527 55.668 56.287 -0.153 0.000 0.899 34 K CB 1.325 33.544 32.500 -0.468 0.000 1.038 34 K HN 0.106 nan 8.250 nan 0.000 0.496 35 V N -0.592 119.357 119.914 0.059 0.000 3.889 35 V HA 0.242 4.362 4.120 -0.000 0.000 0.184 35 V C -0.637 175.642 176.094 0.308 0.000 1.311 35 V CA 0.341 62.637 62.300 -0.007 0.000 1.277 35 V CB 0.995 32.683 31.823 -0.226 0.000 1.364 35 V HN 0.845 nan 8.190 nan 0.000 0.567 36 A N -0.288 122.749 122.820 0.362 0.000 2.498 36 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 36 A C -0.754 177.117 177.584 0.479 0.000 1.075 36 A CA -0.407 51.935 52.037 0.509 0.000 0.714 36 A CB 2.003 21.282 19.000 0.465 0.000 1.299 36 A HN 0.354 nan 8.150 nan 0.000 0.407 37 E N -0.869 119.633 120.200 0.504 0.000 2.754 37 E HA 0.755 5.105 4.350 -0.000 0.000 0.224 37 E C -1.624 175.104 176.600 0.214 0.000 0.851 37 E CA -0.805 55.802 56.400 0.344 0.000 1.047 37 E CB 1.232 31.160 29.700 0.380 0.000 1.584 37 E HN 0.595 nan 8.360 nan 0.000 0.429 38 L N 1.707 123.024 121.223 0.157 0.000 3.953 38 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 38 L C -1.624 175.283 176.870 0.063 0.000 1.067 38 L CA 0.360 55.245 54.840 0.075 0.000 1.376 38 L CB 0.223 42.275 42.059 -0.012 0.000 1.648 38 L HN 0.524 nan 8.230 nan 0.000 0.727 39 E N 1.972 122.223 120.200 0.086 0.000 2.156 39 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 39 E C 0.742 177.374 176.600 0.054 0.000 0.965 39 E CA 0.227 56.665 56.400 0.063 0.000 0.789 39 E CB 0.726 30.469 29.700 0.072 0.000 1.098 39 E HN 0.588 nan 8.360 nan 0.000 0.397 40 N N 3.168 121.890 118.700 0.037 0.000 2.693 40 N HA -0.339 4.401 4.740 -0.000 0.000 0.250 40 N C -0.553 174.979 175.510 0.038 0.000 1.033 40 N CA 1.155 54.224 53.050 0.032 0.000 0.747 40 N CB -1.478 37.027 38.487 0.030 0.000 0.964 40 N HN 0.447 nan 8.380 nan 0.000 0.540 41 S N -2.235 113.490 115.700 0.041 0.000 3.909 41 S HA -0.223 4.247 4.470 -0.000 0.000 0.326 41 S C -0.542 174.105 174.600 0.078 0.000 1.083 41 S CA 0.682 58.912 58.200 0.050 0.000 0.939 41 S CB -1.435 61.790 63.200 0.042 0.000 0.886 41 S HN 0.814 nan 8.310 nan 0.000 0.496 42 E N 1.152 121.411 120.200 0.098 0.000 2.795 42 E HA 0.370 4.720 4.350 -0.000 0.000 0.226 42 E C -0.131 176.596 176.600 0.211 0.000 1.088 42 E CA -0.575 55.901 56.400 0.127 0.000 0.812 42 E CB 0.435 30.192 29.700 0.095 0.000 1.328 42 E HN 0.512 nan 8.360 nan 0.000 0.410 43 F N 2.839 122.808 119.950 0.031 0.000 2.563 43 F HA 0.208 4.735 4.527 -0.000 0.000 0.363 43 F C 0.145 175.945 175.800 0.000 0.000 1.123 43 F CA 0.060 58.078 58.000 0.031 0.000 1.307 43 F CB 0.469 39.486 39.000 0.029 0.000 1.115 43 F HN 0.306 nan 8.300 nan 0.000 0.592 44 R N 4.593 125.337 120.500 0.407 0.000 2.585 44 R HA 0.437 4.777 4.340 -0.000 0.000 0.288 44 R C -1.483 174.668 176.300 -0.248 0.000 1.194 44 R CA -0.531 55.484 56.100 -0.142 0.000 1.006 44 R CB 1.355 31.597 30.300 -0.097 0.000 1.229 44 R HN 0.740 nan 8.270 nan 0.000 0.412 45 A N 3.593 126.123 122.820 -0.483 0.000 2.279 45 A HA 0.780 5.099 4.320 -0.000 0.000 0.303 45 A C -1.029 176.259 177.584 -0.493 0.000 1.108 45 A CA -0.157 51.741 52.037 -0.231 0.000 0.830 45 A CB 0.454 19.357 19.000 -0.162 0.000 1.106 45 A HN 0.510 nan 8.150 nan 0.000 0.493 46 F N -0.136 119.894 119.950 0.133 0.000 2.593 46 F HA 0.543 5.070 4.527 -0.000 0.000 0.320 46 F C 1.136 177.056 175.800 0.200 0.000 1.060 46 F CA 0.499 58.578 58.000 0.131 0.000 0.940 46 F CB 1.732 40.800 39.000 0.113 0.000 1.268 46 F HN 0.867 nan 8.300 nan 0.000 0.475 47 S N -0.001 115.890 115.700 0.319 0.000 3.416 47 S HA -0.376 4.094 4.470 -0.000 0.000 0.627 47 S C 1.547 176.233 174.600 0.144 0.000 2.746 47 S CA 0.976 59.306 58.200 0.218 0.000 3.896 47 S CB -1.787 61.568 63.200 0.258 0.000 0.264 47 S HN 1.080 nan 8.310 nan 0.000 1.229 48 S N 1.017 116.752 115.700 0.057 0.000 2.423 48 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 48 S C 1.273 175.754 174.600 -0.199 0.000 1.028 48 S CA 2.143 60.260 58.200 -0.139 0.000 1.000 48 S CB -0.789 62.219 63.200 -0.320 0.000 0.797 48 S HN 0.520 nan 8.310 nan 0.000 0.487 49 F N 1.694 121.685 119.950 0.068 0.000 2.771 49 F HA 0.317 4.844 4.527 -0.000 0.000 0.299 49 F C 1.332 177.141 175.800 0.013 0.000 1.177 49 F CA 0.129 58.166 58.000 0.061 0.000 1.450 49 F CB -0.253 38.814 39.000 0.111 0.000 1.114 49 F HN 0.000 nan 8.300 nan 0.000 0.587 50 K N 1.010 121.465 120.400 0.092 0.000 2.448 50 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 50 K C 0.644 177.224 176.600 -0.034 0.000 1.009 50 K CA 0.521 56.796 56.287 -0.019 0.000 0.995 50 K CB 0.125 32.592 32.500 -0.056 0.000 0.917 50 K HN 0.248 nan 8.250 nan 0.000 0.481 51 N N 0.671 119.324 118.700 -0.078 0.000 2.895 51 N HA -0.278 4.462 4.740 -0.000 0.000 0.237 51 N C 0.660 176.148 175.510 -0.037 0.000 0.934 51 N CA 1.447 54.449 53.050 -0.079 0.000 0.984 51 N CB -0.609 37.829 38.487 -0.083 0.000 1.089 51 N HN 0.540 nan 8.380 nan 0.000 0.604 52 R N 0.413 120.940 120.500 0.045 0.000 2.246 52 R HA 0.148 4.488 4.340 -0.000 0.000 0.199 52 R C 0.579 177.069 176.300 0.317 0.000 0.984 52 R CA 1.084 57.267 56.100 0.139 0.000 1.015 52 R CB 0.460 30.823 30.300 0.106 0.000 0.930 52 R HN 0.283 nan 8.270 nan 0.000 0.475 53 V N -3.259 116.833 119.914 0.297 0.000 3.158 53 V HA 0.555 4.675 4.120 -0.000 0.000 0.315 53 V C -1.402 174.983 176.094 0.485 0.000 1.148 53 V CA -1.081 61.437 62.300 0.364 0.000 1.042 53 V CB 1.814 33.782 31.823 0.241 0.000 1.101 53 V HN 0.051 nan 8.190 nan 0.000 0.448 54 Y N 1.668 122.126 120.300 0.264 0.000 2.433 54 Y HA 0.802 5.351 4.550 -0.000 0.000 0.337 54 Y C -1.816 174.074 175.900 -0.017 0.000 1.026 54 Y CA -1.452 56.791 58.100 0.238 0.000 1.037 54 Y CB 1.974 40.575 38.460 0.235 0.000 1.245 54 Y HN 0.876 nan 8.280 nan 0.000 0.443 55 L N 5.966 126.673 121.223 -0.859 0.000 2.333 55 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 55 L C -0.696 175.575 176.870 -0.999 0.000 1.004 55 L CA -0.459 53.827 54.840 -0.923 0.000 0.820 55 L CB 1.220 42.727 42.059 -0.920 0.000 1.247 55 L HN 0.730 nan 8.230 nan 0.000 0.416 56 D N 2.283 122.264 120.400 -0.697 0.000 2.349 56 D HA -0.025 4.615 4.640 -0.000 0.000 0.266 56 D C 0.763 176.941 176.300 -0.204 0.000 1.293 56 D CA 0.204 53.977 54.000 -0.379 0.000 0.926 56 D CB 0.870 41.573 40.800 -0.163 0.000 1.090 56 D HN 0.655 nan 8.370 nan 0.000 0.502 57 T N 1.184 115.652 114.554 -0.143 0.000 3.745 57 T HA -0.009 4.341 4.350 -0.000 0.000 0.253 57 T C 0.881 175.565 174.700 -0.027 0.000 1.088 57 T CA 0.388 62.444 62.100 -0.074 0.000 0.969 57 T CB 0.132 68.988 68.868 -0.021 0.000 1.075 57 T HN 0.510 nan 8.240 nan 0.000 0.608 58 K N -0.842 119.544 120.400 -0.025 0.000 3.001 58 K HA 0.183 4.503 4.320 -0.000 0.000 0.241 58 K C 1.642 178.250 176.600 0.013 0.000 2.102 58 K CA -0.070 56.220 56.287 0.004 0.000 1.314 58 K CB -0.378 32.136 32.500 0.023 0.000 2.395 58 K HN 0.058 nan 8.250 nan 0.000 0.470 59 S N 0.529 116.244 115.700 0.025 0.000 2.603 59 S HA 0.093 4.563 4.470 -0.000 0.000 0.229 59 S C 0.972 175.613 174.600 0.068 0.000 0.972 59 S CA 1.054 59.287 58.200 0.055 0.000 0.935 59 S CB -0.156 63.092 63.200 0.080 0.000 0.769 59 S HN 0.684 nan 8.310 nan 0.000 0.536 60 G N 1.414 110.233 108.800 0.032 0.000 2.225 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.272 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.272 60 G C 0.160 175.197 174.900 0.229 0.000 0.996 60 G CA 0.607 45.757 45.100 0.085 0.000 0.710 60 G HN 0.541 nan 8.290 nan 0.000 0.522 61 S N -0.457 115.302 115.700 0.098 0.000 2.531 61 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 61 S C 0.166 174.638 174.600 -0.213 0.000 1.305 61 S CA -0.276 57.956 58.200 0.052 0.000 1.058 61 S CB 1.846 65.023 63.200 -0.039 0.000 0.899 61 S HN 0.794 nan 8.310 nan 0.000 0.493 62 L N 3.715 124.647 121.223 -0.484 0.000 2.309 62 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 62 L C -0.370 176.037 176.870 -0.771 0.000 1.036 62 L CA 0.242 54.581 54.840 -0.835 0.000 0.806 62 L CB 1.621 42.667 42.059 -1.687 0.000 1.220 62 L HN 0.558 nan 8.230 nan 0.000 0.429 63 T N 6.325 120.548 114.554 -0.551 0.000 2.847 63 T HA 0.550 4.899 4.350 -0.000 0.000 0.291 63 T C -0.164 174.262 174.700 -0.457 0.000 0.998 63 T CA -0.165 61.616 62.100 -0.532 0.000 0.967 63 T CB 0.490 69.160 68.868 -0.330 0.000 0.954 63 T HN 0.430 nan 8.240 nan 0.000 0.441 64 I N 3.128 123.362 120.570 -0.561 0.000 2.396 64 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 64 I C -0.678 175.243 176.117 -0.327 0.000 0.999 64 I CA -0.837 60.284 61.300 -0.299 0.000 1.310 64 I CB 0.822 38.656 38.000 -0.277 0.000 1.404 64 I HN 0.548 nan 8.210 nan 0.000 0.496 65 Y N 3.976 124.240 120.300 -0.059 0.000 2.377 65 Y HA 0.290 4.840 4.550 -0.000 0.000 0.339 65 Y C 0.581 176.457 175.900 -0.039 0.000 1.011 65 Y CA -0.683 57.389 58.100 -0.046 0.000 1.093 65 Y CB 1.224 39.669 38.460 -0.024 0.000 1.201 65 Y HN 0.622 nan 8.280 nan 0.000 0.455 66 N N 3.198 121.970 118.700 0.121 0.000 2.590 66 N HA -0.188 4.552 4.740 -0.000 0.000 0.273 66 N C -1.416 174.096 175.510 0.003 0.000 1.210 66 N CA -0.122 52.977 53.050 0.081 0.000 0.676 66 N CB -0.274 38.266 38.487 0.089 0.000 0.881 66 N HN 0.725 nan 8.380 nan 0.000 0.550 67 L N 1.631 122.838 121.223 -0.027 0.000 2.514 67 L HA 0.020 4.360 4.340 -0.000 0.000 0.280 67 L C 1.935 178.728 176.870 -0.129 0.000 1.223 67 L CA 1.105 55.903 54.840 -0.069 0.000 0.864 67 L CB 0.485 42.508 42.059 -0.060 0.000 1.118 67 L HN 0.605 nan 8.230 nan 0.000 0.494 68 T N -2.873 111.610 114.554 -0.119 0.000 3.231 68 T HA 0.073 4.423 4.350 -0.000 0.000 0.292 68 T C 0.937 175.565 174.700 -0.120 0.000 1.001 68 T CA 0.194 62.204 62.100 -0.150 0.000 0.920 68 T CB 0.395 69.191 68.868 -0.120 0.000 1.140 68 T HN 0.815 nan 8.240 nan 0.000 0.525 69 S N 0.408 116.057 115.700 -0.085 0.000 2.524 69 S HA -0.277 4.193 4.470 -0.000 0.000 0.249 69 S C 1.171 175.771 174.600 -0.000 0.000 1.261 69 S CA 1.828 60.007 58.200 -0.036 0.000 1.551 69 S CB -2.125 61.038 63.200 -0.062 0.000 1.976 69 S HN 0.612 nan 8.310 nan 0.000 0.639 70 S N 0.406 116.098 115.700 -0.013 0.000 2.577 70 S HA 0.265 4.734 4.470 -0.000 0.000 0.219 70 S C 0.515 175.140 174.600 0.042 0.000 0.962 70 S CA 0.342 58.544 58.200 0.004 0.000 0.921 70 S CB 0.059 63.245 63.200 -0.023 0.000 0.789 70 S HN 0.692 nan 8.310 nan 0.000 0.497 71 D N 1.318 121.762 120.400 0.074 0.000 2.389 71 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 71 D C 0.663 177.105 176.300 0.238 0.000 1.055 71 D CA 0.099 54.221 54.000 0.203 0.000 0.856 71 D CB 0.102 41.019 40.800 0.194 0.000 0.957 71 D HN 0.322 nan 8.370 nan 0.000 0.509 72 E N 1.559 121.841 120.200 0.137 0.000 1.909 72 E HA 0.003 4.353 4.350 -0.000 0.000 0.253 72 E C -0.624 175.978 176.600 0.004 0.000 1.268 72 E CA 0.351 56.821 56.400 0.116 0.000 0.999 72 E CB -0.001 29.789 29.700 0.150 0.000 1.072 72 E HN 0.038 nan 8.360 nan 0.000 0.428 73 D N 2.380 122.712 120.400 -0.114 0.000 3.009 73 D HA 0.200 4.840 4.640 -0.000 0.000 0.318 73 D C -1.328 174.396 176.300 -0.960 0.000 1.273 73 D CA -0.521 53.198 54.000 -0.468 0.000 1.001 73 D CB 1.061 41.638 40.800 -0.372 0.000 1.411 73 D HN 0.294 nan 8.370 nan 0.000 0.577 74 E N 0.161 119.824 120.200 -0.894 0.000 2.151 74 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 74 E C -1.151 175.119 176.600 -0.551 0.000 0.936 74 E CA -0.428 55.521 56.400 -0.752 0.000 0.777 74 E CB 0.810 30.216 29.700 -0.489 0.000 1.108 74 E HN 0.290 nan 8.360 nan 0.000 0.401 75 Y N 1.850 122.020 120.300 -0.217 0.000 2.468 75 Y HA 0.367 4.917 4.550 -0.000 0.000 0.342 75 Y C 0.048 175.964 175.900 0.026 0.000 1.021 75 Y CA -0.779 57.294 58.100 -0.044 0.000 1.079 75 Y CB 2.013 40.471 38.460 -0.003 0.000 1.226 75 Y HN 0.517 nan 8.280 nan 0.000 0.460 76 E N 2.963 123.288 120.200 0.207 0.000 2.390 76 E HA 0.622 4.972 4.350 -0.000 0.000 0.277 76 E C -1.711 174.857 176.600 -0.053 0.000 0.939 76 E CA -1.118 55.318 56.400 0.060 0.000 0.769 76 E CB 1.940 31.614 29.700 -0.044 0.000 1.251 76 E HN 0.628 nan 8.360 nan 0.000 0.450 77 M N 0.987 120.399 119.600 -0.314 0.000 2.591 77 M HA 0.624 5.104 4.480 -0.000 0.000 0.306 77 M C -1.375 174.684 176.300 -0.402 0.000 1.190 77 M CA -0.165 54.744 55.300 -0.652 0.000 0.889 77 M CB 2.281 33.928 32.600 -1.588 0.000 1.728 77 M HN 0.425 nan 8.290 nan 0.000 0.458 78 E N 0.368 120.355 120.200 -0.354 0.000 2.392 78 E HA 0.826 5.176 4.350 -0.000 0.000 0.269 78 E C -1.548 174.935 176.600 -0.195 0.000 0.924 78 E CA -1.212 55.056 56.400 -0.219 0.000 0.784 78 E CB 2.413 32.023 29.700 -0.150 0.000 1.292 78 E HN 0.790 nan 8.360 nan 0.000 0.447 79 S N 0.084 115.704 115.700 -0.133 0.000 2.580 79 S HA 0.224 4.694 4.470 -0.000 0.000 0.281 79 S C -2.452 172.106 174.600 -0.070 0.000 1.129 79 S CA -0.941 57.199 58.200 -0.099 0.000 0.862 79 S CB 1.066 64.204 63.200 -0.103 0.000 1.090 79 S HN 0.254 nan 8.310 nan 0.000 0.451 80 P HA -0.055 nan 4.420 nan 0.000 0.215 80 P C -0.106 177.171 177.300 -0.038 0.000 1.157 80 P CA 0.967 64.044 63.100 -0.039 0.000 0.874 80 P CB -0.127 31.556 31.700 -0.028 0.000 0.790 81 N N 0.368 119.046 118.700 -0.036 0.000 2.458 81 N HA 0.085 4.825 4.740 -0.000 0.000 0.258 81 N C 0.058 175.543 175.510 -0.042 0.000 1.219 81 N CA 0.617 53.648 53.050 -0.032 0.000 0.902 81 N CB 0.604 39.075 38.487 -0.028 0.000 1.076 81 N HN 0.082 nan 8.380 nan 0.000 0.455 82 I N -0.248 120.299 120.570 -0.037 0.000 3.493 82 I HA 0.245 4.415 4.170 -0.000 0.000 0.315 82 I C -0.008 176.085 176.117 -0.039 0.000 1.202 82 I CA -0.278 60.996 61.300 -0.044 0.000 0.943 82 I CB 2.437 40.410 38.000 -0.045 0.000 1.349 82 I HN 0.488 nan 8.210 nan 0.000 0.480 83 T N -0.358 114.169 114.554 -0.044 0.000 3.500 83 T HA 0.117 4.467 4.350 -0.000 0.000 0.285 83 T C -0.214 174.458 174.700 -0.047 0.000 0.851 83 T CA 0.437 62.512 62.100 -0.041 0.000 0.962 83 T CB 0.638 69.481 68.868 -0.041 0.000 1.195 83 T HN 0.801 nan 8.240 nan 0.000 0.576 84 D N 0.461 120.827 120.400 -0.058 0.000 1.513 84 D HA -0.049 4.590 4.640 -0.000 0.000 0.309 84 D C -0.203 176.048 176.300 -0.082 0.000 0.516 84 D CA 1.335 55.297 54.000 -0.063 0.000 0.593 84 D CB -0.807 39.958 40.800 -0.057 0.000 3.084 84 D HN 0.560 nan 8.370 nan 0.000 0.370 85 S N -0.376 115.268 115.700 -0.093 0.000 2.819 85 S HA 0.770 5.240 4.470 -0.000 0.000 0.299 85 S C -1.055 173.456 174.600 -0.148 0.000 1.192 85 S CA -0.511 57.617 58.200 -0.121 0.000 0.847 85 S CB 2.223 65.355 63.200 -0.113 0.000 1.224 85 S HN 0.403 nan 8.310 nan 0.000 0.537 86 M N 0.980 120.466 119.600 -0.190 0.000 2.516 86 M HA 0.364 4.844 4.480 -0.000 0.000 0.168 86 M C -2.098 173.997 176.300 -0.342 0.000 0.973 86 M CA 0.022 55.150 55.300 -0.286 0.000 0.887 86 M CB 0.976 33.456 32.600 -0.200 0.000 3.022 86 M HN 0.666 nan 8.290 nan 0.000 0.377 87 K N 3.060 123.253 120.400 -0.346 0.000 2.234 87 K HA 0.564 4.884 4.320 -0.000 0.000 0.277 87 K C -1.274 175.115 176.600 -0.353 0.000 1.038 87 K CA -0.144 56.004 56.287 -0.232 0.000 0.888 87 K CB 1.129 33.555 32.500 -0.123 0.000 1.091 87 K HN 0.352 nan 8.250 nan 0.000 0.467 88 F N 1.846 121.730 119.950 -0.109 0.000 2.470 88 F HA 0.417 4.943 4.527 -0.000 0.000 0.329 88 F C -0.124 175.605 175.800 -0.118 0.000 1.072 88 F CA -0.924 56.954 58.000 -0.203 0.000 0.989 88 F CB 1.070 39.660 39.000 -0.684 0.000 1.193 88 F HN 0.370 nan 8.300 nan 0.000 0.481 89 F N 3.969 123.929 119.950 0.016 0.000 2.430 89 F HA 0.461 4.988 4.527 -0.000 0.000 0.362 89 F C -1.087 174.640 175.800 -0.122 0.000 1.103 89 F CA -1.168 56.784 58.000 -0.081 0.000 1.045 89 F CB 0.831 39.714 39.000 -0.195 0.000 1.276 89 F HN 0.251 nan 8.300 nan 0.000 0.444 90 L N 7.325 128.600 121.223 0.087 0.000 2.315 90 L HA 0.276 4.615 4.340 -0.000 0.000 0.283 90 L C -1.583 175.339 176.870 0.087 0.000 1.089 90 L CA -0.153 54.784 54.840 0.161 0.000 0.833 90 L CB -0.167 42.013 42.059 0.202 0.000 1.170 90 L HN 0.432 nan 8.230 nan 0.000 0.442 91 Y N 4.812 125.189 120.300 0.129 0.000 2.700 91 Y HA 0.265 4.815 4.550 -0.000 0.000 0.333 91 Y C 0.375 176.305 175.900 0.049 0.000 1.036 91 Y CA -0.601 57.527 58.100 0.047 0.000 1.287 91 Y CB 0.927 39.202 38.460 -0.308 0.000 1.132 91 Y HN 0.289 nan 8.280 nan 0.000 0.510 92 V N 4.274 124.313 119.914 0.210 0.000 2.427 92 V HA -0.067 4.053 4.120 -0.000 0.000 0.240 92 V C 1.281 177.465 176.094 0.149 0.000 1.128 92 V CA 0.274 62.657 62.300 0.138 0.000 1.262 92 V CB -1.236 30.640 31.823 0.088 0.000 1.277 92 V HN 0.901 nan 8.190 nan 0.000 0.482 93 G N 3.737 112.644 108.800 0.178 0.000 2.391 93 G HA2 0.077 4.037 3.960 -0.000 0.000 0.234 93 G HA3 0.077 4.037 3.960 -0.000 0.000 0.234 93 G C 0.628 175.591 174.900 0.105 0.000 1.284 93 G CA -0.225 44.982 45.100 0.178 0.000 0.873 93 G HN 0.741 nan 8.290 nan 0.000 0.549 94 E N 0.239 120.493 120.200 0.090 0.000 2.011 94 E HA 0.208 4.558 4.350 -0.000 0.000 0.191 94 E C 1.301 177.936 176.600 0.058 0.000 0.980 94 E CA 1.359 57.793 56.400 0.057 0.000 0.814 94 E CB 0.151 29.883 29.700 0.054 0.000 0.775 94 E HN 0.512 nan 8.360 nan 0.000 0.454 95 S N 0.000 115.738 115.700 0.064 0.000 2.498 95 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 95 S CA 0.000 58.238 58.200 0.064 0.000 1.107 95 S CB 0.000 63.241 63.200 0.068 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517