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 1jpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.402 176.300 0.170 0.000 2.045 1 D CA 0.000 54.079 54.000 0.132 0.000 0.868 1 D CB 0.000 40.869 40.800 0.115 0.000 0.688 2 N N 0.955 119.757 118.700 0.170 0.000 2.203 2 N HA 0.291 5.031 4.740 0.000 0.000 0.207 2 N C -0.175 175.381 175.510 0.076 0.000 1.130 2 N CA -0.201 52.952 53.050 0.172 0.000 0.861 2 N CB 0.754 39.376 38.487 0.224 0.000 1.005 2 N HN 0.198 nan 8.380 nan 0.000 0.507 3 I N 1.035 121.623 120.570 0.030 0.000 2.582 3 I HA 0.324 4.494 4.170 0.000 0.000 0.292 3 I C -1.466 174.587 176.117 -0.108 0.000 1.066 3 I CA -1.225 60.000 61.300 -0.125 0.000 1.053 3 I CB 2.480 40.273 38.000 -0.345 0.000 1.241 3 I HN -0.003 nan 8.210 nan 0.000 0.421 4 L N 7.314 128.476 121.223 -0.102 0.000 2.316 4 L HA 0.503 4.843 4.340 0.000 0.000 0.280 4 L C -1.181 175.679 176.870 -0.017 0.000 1.006 4 L CA -0.140 54.722 54.840 0.036 0.000 0.836 4 L CB 0.580 42.713 42.059 0.124 0.000 1.221 4 L HN 0.281 nan 8.230 nan 0.000 0.418 5 Y N 1.763 122.124 120.300 0.101 0.000 2.301 5 Y HA 0.410 4.961 4.550 0.000 0.000 0.328 5 Y C 1.141 177.109 175.900 0.113 0.000 1.242 5 Y CA -0.148 58.011 58.100 0.099 0.000 1.323 5 Y CB 0.944 39.445 38.460 0.068 0.000 1.266 5 Y HN 0.709 nan 8.280 nan 0.000 0.527 6 S N 0.398 116.273 115.700 0.292 0.000 2.549 6 S HA 0.385 4.855 4.470 0.000 0.000 0.286 6 S C 1.093 175.808 174.600 0.191 0.000 1.314 6 S CA 0.013 58.355 58.200 0.236 0.000 1.062 6 S CB 0.423 63.796 63.200 0.288 0.000 0.865 6 S HN 1.397 nan 8.310 nan 0.000 0.498 7 G N 1.700 110.596 108.800 0.159 0.000 2.195 7 G HA2 -0.174 3.786 3.960 0.000 0.000 0.224 7 G HA3 -0.174 3.786 3.960 0.000 0.000 0.224 7 G C -0.278 174.691 174.900 0.115 0.000 0.990 7 G CA 0.001 45.172 45.100 0.119 0.000 0.639 7 G HN 0.770 nan 8.290 nan 0.000 0.514 8 E N 0.435 120.725 120.200 0.150 0.000 2.232 8 E HA 0.660 5.010 4.350 0.000 0.000 0.264 8 E C -0.056 176.637 176.600 0.156 0.000 0.973 8 E CA -0.106 56.378 56.400 0.141 0.000 0.849 8 E CB 1.718 31.522 29.700 0.172 0.000 1.198 8 E HN 0.387 nan 8.360 nan 0.000 0.407 9 T N -1.313 113.321 114.554 0.132 0.000 2.912 9 T HA 0.514 4.865 4.350 0.000 0.000 0.299 9 T C -0.623 174.157 174.700 0.134 0.000 1.052 9 T CA -0.853 61.347 62.100 0.168 0.000 0.996 9 T CB 0.629 69.574 68.868 0.129 0.000 1.070 9 T HN 0.239 nan 8.240 nan 0.000 0.465 10 L N 2.986 124.310 121.223 0.168 0.000 2.276 10 L HA 0.442 4.782 4.340 0.000 0.000 0.286 10 L C 0.612 177.572 176.870 0.149 0.000 1.024 10 L CA -0.710 54.200 54.840 0.117 0.000 0.826 10 L CB 1.476 43.599 42.059 0.105 0.000 1.211 10 L HN 0.801 nan 8.230 nan 0.000 0.422 11 S N 1.071 116.832 115.700 0.102 0.000 2.626 11 S HA 0.150 4.620 4.470 0.000 0.000 0.257 11 S C 0.326 174.999 174.600 0.121 0.000 1.288 11 S CA -0.592 57.680 58.200 0.120 0.000 0.980 11 S CB 0.644 63.875 63.200 0.051 0.000 0.975 11 S HN 0.579 nan 8.310 nan 0.000 0.577 12 T N 1.750 116.380 114.554 0.127 0.000 2.908 12 T HA 0.382 4.732 4.350 0.000 0.000 0.301 12 T C 1.457 176.213 174.700 0.093 0.000 1.019 12 T CA 0.909 63.073 62.100 0.106 0.000 1.152 12 T CB -0.019 68.907 68.868 0.097 0.000 0.966 12 T HN 1.031 nan 8.240 nan 0.000 0.540 13 G N 2.765 111.629 108.800 0.105 0.000 2.234 13 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 13 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 13 G C 0.046 175.073 174.900 0.212 0.000 0.987 13 G CA 0.125 45.309 45.100 0.140 0.000 0.625 13 G HN 0.710 nan 8.290 nan 0.000 0.532 14 E N -0.344 119.933 120.200 0.129 0.000 2.345 14 E HA 0.652 5.002 4.350 0.000 0.000 0.259 14 E C 0.098 176.761 176.600 0.105 0.000 1.117 14 E CA 0.063 56.469 56.400 0.009 0.000 0.913 14 E CB 0.696 30.361 29.700 -0.058 0.000 1.057 14 E HN 0.672 nan 8.360 nan 0.000 0.432 15 F N -1.788 118.212 119.950 0.084 0.000 2.779 15 F HA 0.509 5.036 4.527 0.000 0.000 0.316 15 F C -1.789 174.104 175.800 0.154 0.000 1.164 15 F CA -1.260 56.806 58.000 0.110 0.000 0.924 15 F CB 0.731 39.800 39.000 0.114 0.000 1.348 15 F HN 0.144 nan 8.300 nan 0.000 0.467 16 L N 2.492 123.990 121.223 0.458 0.000 2.334 16 L HA 0.577 4.917 4.340 0.000 0.000 0.273 16 L C -0.992 176.198 176.870 0.534 0.000 1.013 16 L CA -0.870 54.206 54.840 0.393 0.000 0.816 16 L CB 1.978 44.260 42.059 0.372 0.000 1.278 16 L HN 0.875 nan 8.230 nan 0.000 0.431 17 N N 1.683 120.650 118.700 0.445 0.000 2.396 17 N HA 0.385 5.125 4.740 0.000 0.000 0.275 17 N C -1.849 173.869 175.510 0.347 0.000 1.218 17 N CA -0.614 52.674 53.050 0.397 0.000 0.812 17 N CB 2.867 41.584 38.487 0.382 0.000 1.592 17 N HN 0.552 nan 8.380 nan 0.000 0.480 18 Y N 0.354 120.752 120.300 0.164 0.000 2.313 18 Y HA 0.410 4.960 4.550 0.000 0.000 0.320 18 Y C 0.612 176.456 175.900 -0.093 0.000 1.171 18 Y CA 0.742 58.892 58.100 0.083 0.000 1.093 18 Y CB 0.716 39.269 38.460 0.155 0.000 1.224 18 Y HN 1.121 nan 8.280 nan 0.000 0.421 19 G N 3.042 111.445 108.800 -0.661 0.000 2.622 19 G HA2 -0.396 3.564 3.960 0.000 0.000 0.307 19 G HA3 -0.396 3.564 3.960 0.000 0.000 0.307 19 G C 0.982 175.659 174.900 -0.372 0.000 1.226 19 G CA 0.932 45.696 45.100 -0.560 0.000 0.997 19 G HN 1.609 nan 8.290 nan 0.000 0.551 20 S N 0.116 115.517 115.700 -0.498 0.000 2.605 20 S HA 0.511 4.981 4.470 0.000 0.000 0.217 20 S C 0.336 174.918 174.600 -0.031 0.000 0.958 20 S CA 0.282 58.331 58.200 -0.252 0.000 0.919 20 S CB 0.062 63.151 63.200 -0.184 0.000 0.780 20 S HN 0.586 nan 8.310 nan 0.000 0.507 21 F N 1.789 121.809 119.950 0.116 0.000 2.408 21 F HA 0.656 5.183 4.527 0.000 0.000 0.344 21 F C -0.059 175.848 175.800 0.179 0.000 1.112 21 F CA -2.132 55.964 58.000 0.159 0.000 1.096 21 F CB 1.140 40.248 39.000 0.180 0.000 1.129 21 F HN -0.152 nan 8.300 nan 0.000 0.486 22 V N 4.598 124.753 119.914 0.401 0.000 2.525 22 V HA 0.303 4.423 4.120 0.000 0.000 0.299 22 V C -1.197 175.170 176.094 0.455 0.000 1.034 22 V CA -0.761 61.735 62.300 0.328 0.000 0.863 22 V CB 1.925 33.807 31.823 0.099 0.000 0.999 22 V HN 0.505 nan 8.190 nan 0.000 0.423 23 F N 6.669 126.782 119.950 0.272 0.000 2.308 23 F HA 0.661 5.188 4.527 0.000 0.000 0.370 23 F C -0.411 175.555 175.800 0.277 0.000 1.100 23 F CA -1.023 57.112 58.000 0.224 0.000 1.108 23 F CB 0.824 39.922 39.000 0.163 0.000 1.293 23 F HN 0.445 nan 8.300 nan 0.000 0.478 24 I N 6.900 127.510 120.570 0.067 0.000 2.530 24 I HA 0.387 4.557 4.170 0.000 0.000 0.297 24 I C -0.919 175.155 176.117 -0.071 0.000 1.011 24 I CA -1.237 60.120 61.300 0.095 0.000 1.107 24 I CB 1.731 39.856 38.000 0.207 0.000 1.285 24 I HN 0.573 nan 8.210 nan 0.000 0.436 25 M N 7.345 126.934 119.600 -0.019 0.000 2.435 25 M HA 0.296 4.776 4.480 0.000 0.000 0.344 25 M C -0.542 175.773 176.300 0.025 0.000 1.329 25 M CA 0.230 55.507 55.300 -0.038 0.000 1.320 25 M CB -0.021 32.587 32.600 0.013 0.000 1.309 25 M HN 0.493 nan 8.290 nan 0.000 0.451 26 Q N 1.614 121.419 119.800 0.008 0.000 2.417 26 Q HA 0.029 4.369 4.340 0.000 0.000 0.241 26 Q C 0.604 176.621 176.000 0.028 0.000 1.008 26 Q CA -0.023 55.800 55.803 0.033 0.000 0.901 26 Q CB 0.719 29.477 28.738 0.034 0.000 1.259 26 Q HN 0.718 nan 8.270 nan 0.000 0.489 27 E N 0.868 121.090 120.200 0.036 0.000 2.268 27 E HA -0.177 4.173 4.350 0.000 0.000 0.195 27 E C 0.426 177.039 176.600 0.022 0.000 0.995 27 E CA 0.995 57.416 56.400 0.036 0.000 0.836 27 E CB 0.238 29.960 29.700 0.037 0.000 0.763 27 E HN 0.592 nan 8.360 nan 0.000 0.491 28 D N -1.024 119.381 120.400 0.010 0.000 2.325 28 D HA -0.036 4.604 4.640 0.000 0.000 0.234 28 D C 0.315 176.604 176.300 -0.018 0.000 1.122 28 D CA -0.080 53.919 54.000 -0.002 0.000 0.850 28 D CB -0.567 40.230 40.800 -0.006 0.000 0.921 28 D HN 0.194 nan 8.370 nan 0.000 0.513 29 c N -0.718 117.871 118.600 -0.018 0.000 4.400 29 c HA -0.214 4.357 4.570 0.000 0.000 0.275 29 c C 0.421 174.461 174.090 -0.084 0.000 1.391 29 c CA 0.142 56.447 56.329 -0.039 0.000 1.816 29 c CB -3.013 39.478 42.510 -0.032 0.000 1.404 29 c HN 0.589 nan 8.230 nan 0.000 0.754 30 N N 0.661 119.306 118.700 -0.092 0.000 2.455 30 N HA 0.570 5.310 4.740 0.000 0.000 0.280 30 N C -0.728 174.672 175.510 -0.184 0.000 1.055 30 N CA -0.321 52.635 53.050 -0.156 0.000 0.961 30 N CB 0.813 39.220 38.487 -0.133 0.000 1.121 30 N HN 0.391 nan 8.380 nan 0.000 0.476 31 L N 5.147 126.196 121.223 -0.290 0.000 2.255 31 L HA 0.502 4.843 4.340 0.000 0.000 0.289 31 L C -1.266 175.424 176.870 -0.302 0.000 1.046 31 L CA -0.453 54.188 54.840 -0.332 0.000 0.816 31 L CB 0.663 42.481 42.059 -0.402 0.000 1.197 31 L HN 0.253 nan 8.230 nan 0.000 0.427 32 V N 5.549 125.327 119.914 -0.228 0.000 2.680 32 V HA 0.467 4.587 4.120 0.000 0.000 0.309 32 V C -0.575 175.516 176.094 -0.005 0.000 1.052 32 V CA -0.829 61.361 62.300 -0.183 0.000 0.908 32 V CB 1.787 33.378 31.823 -0.387 0.000 1.001 32 V HN 0.639 nan 8.190 nan 0.000 0.431 33 L N 4.810 126.125 121.223 0.153 0.000 2.272 33 L HA 0.619 4.959 4.340 0.000 0.000 0.289 33 L C -1.245 175.616 176.870 -0.016 0.000 1.032 33 L CA 0.073 55.092 54.840 0.297 0.000 0.810 33 L CB 0.531 42.790 42.059 0.334 0.000 1.205 33 L HN 0.561 nan 8.230 nan 0.000 0.422 34 Y N 2.733 123.152 120.300 0.198 0.000 2.409 34 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 34 Y C -0.202 175.815 175.900 0.194 0.000 1.033 34 Y CA -0.592 57.595 58.100 0.145 0.000 1.094 34 Y CB 1.666 40.184 38.460 0.095 0.000 1.210 34 Y HN 0.530 nan 8.280 nan 0.000 0.456 35 D N 2.868 123.475 120.400 0.345 0.000 2.462 35 D HA 0.463 5.104 4.640 0.000 0.000 0.249 35 D C 0.282 176.740 176.300 0.264 0.000 1.117 35 D CA 0.145 54.369 54.000 0.372 0.000 0.900 35 D CB 0.371 41.344 40.800 0.289 0.000 1.039 35 D HN 0.470 nan 8.370 nan 0.000 0.516 36 V N 3.193 123.235 119.914 0.212 0.000 0.687 36 V HA -0.394 3.726 4.120 0.000 0.000 0.092 36 V C 1.449 177.595 176.094 0.086 0.000 0.839 36 V CA 1.952 64.310 62.300 0.097 0.000 3.110 36 V CB -1.115 30.749 31.823 0.068 0.000 0.226 36 V HN 0.755 nan 8.190 nan 0.000 0.157 37 D N 0.591 121.038 120.400 0.079 0.000 2.369 37 D HA 0.095 4.735 4.640 0.000 0.000 0.211 37 D C 0.590 177.015 176.300 0.208 0.000 1.077 37 D CA 0.473 54.510 54.000 0.062 0.000 0.842 37 D CB 0.238 41.042 40.800 0.008 0.000 0.947 37 D HN 0.729 nan 8.370 nan 0.000 0.509 38 K N 1.529 122.069 120.400 0.233 0.000 2.227 38 K HA 0.329 4.649 4.320 0.000 0.000 0.280 38 K C -2.764 173.962 176.600 0.209 0.000 1.041 38 K CA -1.916 54.491 56.287 0.200 0.000 0.905 38 K CB 1.388 33.961 32.500 0.122 0.000 1.068 38 K HN -0.196 nan 8.250 nan 0.000 0.470 39 P HA 0.057 nan 4.420 nan 0.000 0.276 39 P C 0.041 177.289 177.300 -0.087 0.000 1.253 39 P CA -0.286 62.688 63.100 -0.211 0.000 0.766 39 P CB 0.626 32.201 31.700 -0.209 0.000 0.845 40 I N 1.225 121.757 120.570 -0.064 0.000 3.081 40 I HA 0.196 4.366 4.170 0.000 0.000 0.274 40 I C 0.341 176.522 176.117 0.106 0.000 1.178 40 I CA 0.570 61.883 61.300 0.021 0.000 1.460 40 I CB -0.526 37.485 38.000 0.020 0.000 1.137 40 I HN 0.448 nan 8.210 nan 0.000 0.443 41 W N 0.339 121.552 121.300 -0.144 0.000 3.363 41 W HA 0.607 5.267 4.660 0.000 0.000 0.306 41 W C -1.685 174.739 176.519 -0.158 0.000 1.253 41 W CA -0.571 56.702 57.345 -0.119 0.000 1.195 41 W CB 1.190 30.601 29.460 -0.082 0.000 1.366 41 W HN -0.091 nan 8.180 nan 0.000 0.551 42 A N 1.422 123.648 122.820 -0.990 0.000 2.612 42 A HA 0.529 4.850 4.320 0.000 0.000 0.293 42 A C 0.251 176.963 177.584 -1.454 0.000 1.075 42 A CA 0.003 51.462 52.037 -0.964 0.000 0.680 42 A CB 1.133 19.814 19.000 -0.530 0.000 1.279 42 A HN 0.957 nan 8.150 nan 0.000 0.411 43 T N -1.076 112.788 114.554 -1.149 0.000 3.088 43 T HA 0.070 4.420 4.350 0.000 0.000 0.259 43 T C 0.479 174.842 174.700 -0.562 0.000 1.122 43 T CA 0.769 62.234 62.100 -1.057 0.000 1.095 43 T CB -0.428 67.739 68.868 -1.169 0.000 0.930 43 T HN 0.941 nan 8.240 nan 0.000 0.508 44 N N 1.630 120.054 118.700 -0.459 0.000 2.740 44 N HA -0.128 4.612 4.740 0.000 0.000 0.248 44 N C 0.292 175.691 175.510 -0.186 0.000 1.062 44 N CA 1.320 54.204 53.050 -0.277 0.000 0.704 44 N CB -1.968 36.378 38.487 -0.236 0.000 0.968 44 N HN 0.844 nan 8.380 nan 0.000 0.547 45 T N -3.837 110.604 114.554 -0.189 0.000 3.228 45 T HA 0.366 4.716 4.350 0.000 0.000 0.278 45 T C 0.916 175.561 174.700 -0.091 0.000 1.014 45 T CA 0.062 62.094 62.100 -0.113 0.000 0.904 45 T CB 0.539 69.351 68.868 -0.093 0.000 1.110 45 T HN 0.372 nan 8.240 nan 0.000 0.541 46 G N -0.193 108.550 108.800 -0.096 0.000 2.378 46 G HA2 0.446 4.406 3.960 0.000 0.000 0.255 46 G HA3 0.446 4.406 3.960 0.000 0.000 0.255 46 G C 1.143 176.017 174.900 -0.044 0.000 1.270 46 G CA 0.052 45.112 45.100 -0.066 0.000 0.876 46 G HN 1.128 nan 8.290 nan 0.000 0.521 47 G N 1.343 110.125 108.800 -0.029 0.000 2.241 47 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 47 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 47 G C 1.322 176.213 174.900 -0.015 0.000 0.998 47 G CA 0.424 45.512 45.100 -0.019 0.000 0.621 47 G HN 0.716 nan 8.290 nan 0.000 0.519 48 L N 0.223 121.434 121.223 -0.020 0.000 2.456 48 L HA 0.324 4.664 4.340 0.000 0.000 0.224 48 L C 1.278 178.146 176.870 -0.004 0.000 1.148 48 L CA 1.299 56.132 54.840 -0.012 0.000 0.825 48 L CB -0.165 41.885 42.059 -0.014 0.000 0.937 48 L HN 0.336 nan 8.230 nan 0.000 0.450 49 S N -2.326 113.372 115.700 -0.004 0.000 2.669 49 S HA 0.487 4.957 4.470 0.000 0.000 0.266 49 S C -1.318 173.288 174.600 0.010 0.000 1.149 49 S CA -0.820 57.384 58.200 0.006 0.000 0.842 49 S CB 1.813 65.018 63.200 0.009 0.000 1.160 49 S HN -0.023 nan 8.310 nan 0.000 0.487 50 R N 0.784 121.298 120.500 0.022 0.000 2.744 50 R HA 0.599 4.939 4.340 0.000 0.000 0.279 50 R C -0.831 175.498 176.300 0.049 0.000 0.977 50 R CA -0.343 55.775 56.100 0.029 0.000 0.906 50 R CB 1.510 31.828 30.300 0.029 0.000 1.197 50 R HN 0.966 nan 8.270 nan 0.000 0.463 51 S N 0.020 115.754 115.700 0.057 0.000 3.711 51 S HA -0.172 4.298 4.470 0.000 0.000 0.374 51 S C 0.390 175.070 174.600 0.133 0.000 0.969 51 S CA 0.576 58.830 58.200 0.090 0.000 1.198 51 S CB -1.873 61.383 63.200 0.092 0.000 0.903 51 S HN 0.604 nan 8.310 nan 0.000 0.493 52 c N 1.597 120.251 118.600 0.090 0.000 2.580 52 c HA 0.766 5.336 4.570 0.000 0.000 0.371 52 c C 0.630 174.821 174.090 0.168 0.000 1.308 52 c CA -0.513 55.850 56.329 0.057 0.000 2.428 52 c CB -0.365 42.127 42.510 -0.031 0.000 2.529 52 c HN 0.679 nan 8.230 nan 0.000 0.657 53 F N 0.446 120.460 119.950 0.107 0.000 2.588 53 F HA 0.772 5.299 4.527 0.000 0.000 0.314 53 F C -1.031 174.849 175.800 0.133 0.000 1.069 53 F CA -1.462 56.602 58.000 0.106 0.000 0.931 53 F CB 0.731 39.797 39.000 0.109 0.000 1.260 53 F HN 0.326 nan 8.300 nan 0.000 0.465 54 L N 2.278 123.683 121.223 0.305 0.000 2.282 54 L HA 0.681 5.021 4.340 0.000 0.000 0.288 54 L C -0.518 176.548 176.870 0.325 0.000 1.033 54 L CA -0.005 54.964 54.840 0.215 0.000 0.807 54 L CB 1.467 43.608 42.059 0.137 0.000 1.209 54 L HN 0.811 nan 8.230 nan 0.000 0.423 55 S N 5.230 121.115 115.700 0.309 0.000 2.519 55 S HA 0.599 5.069 4.470 0.000 0.000 0.309 55 S C -0.597 174.137 174.600 0.224 0.000 1.100 55 S CA -0.696 57.703 58.200 0.332 0.000 1.059 55 S CB 0.879 64.378 63.200 0.498 0.000 1.008 55 S HN 0.667 nan 8.310 nan 0.000 0.478 56 M N 5.470 125.189 119.600 0.197 0.000 2.111 56 M HA 0.390 4.870 4.480 0.000 0.000 0.351 56 M C -0.355 176.030 176.300 0.142 0.000 1.214 56 M CA 0.032 55.422 55.300 0.150 0.000 1.120 56 M CB 0.368 33.063 32.600 0.159 0.000 1.443 56 M HN 0.645 nan 8.290 nan 0.000 0.429 57 Q N 1.361 121.222 119.800 0.100 0.000 2.382 57 Q HA 0.265 4.605 4.340 0.000 0.000 0.229 57 Q C 1.039 177.090 176.000 0.086 0.000 1.006 57 Q CA 0.242 56.104 55.803 0.098 0.000 0.916 57 Q CB 0.605 29.393 28.738 0.083 0.000 1.235 57 Q HN 0.795 nan 8.270 nan 0.000 0.512 58 T N -2.771 111.857 114.554 0.123 0.000 3.072 58 T HA -0.106 4.244 4.350 0.000 0.000 0.266 58 T C 0.749 175.573 174.700 0.206 0.000 1.127 58 T CA 1.018 63.234 62.100 0.193 0.000 1.107 58 T CB -0.115 68.840 68.868 0.145 0.000 0.910 58 T HN 0.697 nan 8.240 nan 0.000 0.513 59 D N 0.732 121.162 120.400 0.050 0.000 2.342 59 D HA 0.223 4.863 4.640 0.000 0.000 0.221 59 D C 1.520 177.633 176.300 -0.311 0.000 1.101 59 D CA 0.248 54.244 54.000 -0.006 0.000 0.837 59 D CB -0.670 40.128 40.800 -0.002 0.000 0.938 59 D HN 0.507 nan 8.370 nan 0.000 0.508 60 G N 0.433 108.780 108.800 -0.755 0.000 2.148 60 G HA2 -0.305 3.656 3.960 0.000 0.000 0.254 60 G HA3 -0.305 3.656 3.960 0.000 0.000 0.254 60 G C -0.036 174.541 174.900 -0.537 0.000 0.981 60 G CA -0.014 44.277 45.100 -1.350 0.000 0.670 60 G HN 0.542 nan 8.290 nan 0.000 0.528 61 N N -0.154 118.374 118.700 -0.288 0.000 2.419 61 N HA 0.585 5.325 4.740 0.000 0.000 0.277 61 N C -0.397 175.059 175.510 -0.090 0.000 1.006 61 N CA -0.683 52.262 53.050 -0.175 0.000 0.923 61 N CB 1.228 39.636 38.487 -0.133 0.000 1.140 61 N HN 0.230 nan 8.380 nan 0.000 0.488 62 L N 4.780 125.962 121.223 -0.068 0.000 2.255 62 L HA 0.509 4.849 4.340 0.000 0.000 0.289 62 L C -1.231 175.653 176.870 0.023 0.000 1.046 62 L CA -0.392 54.482 54.840 0.057 0.000 0.816 62 L CB 0.725 42.887 42.059 0.171 0.000 1.197 62 L HN 0.264 nan 8.230 nan 0.000 0.427 63 V N 5.426 125.340 119.914 -0.001 0.000 2.656 63 V HA 0.460 4.580 4.120 0.000 0.000 0.307 63 V C -0.378 175.578 176.094 -0.230 0.000 1.051 63 V CA -0.885 61.294 62.300 -0.202 0.000 0.893 63 V CB 1.994 33.497 31.823 -0.534 0.000 0.999 63 V HN 0.373 nan 8.190 nan 0.000 0.426 64 V N 4.962 124.781 119.914 -0.159 0.000 2.364 64 V HA 0.410 4.530 4.120 0.000 0.000 0.272 64 V C -0.844 174.994 176.094 -0.428 0.000 1.036 64 V CA -0.360 61.836 62.300 -0.172 0.000 0.880 64 V CB 0.687 32.517 31.823 0.010 0.000 0.991 64 V HN 0.713 nan 8.190 nan 0.000 0.460 65 Y N 4.134 124.146 120.300 -0.479 0.000 2.409 65 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 65 Y C 0.624 176.187 175.900 -0.562 0.000 1.033 65 Y CA -1.208 56.519 58.100 -0.621 0.000 1.094 65 Y CB 1.452 39.269 38.460 -1.072 0.000 1.210 65 Y HN 0.762 nan 8.280 nan 0.000 0.456 66 N N 2.206 120.863 118.700 -0.070 0.000 2.413 66 N HA 0.313 5.053 4.740 0.000 0.000 0.266 66 N C -2.448 173.113 175.510 0.085 0.000 1.238 66 N CA -2.287 50.760 53.050 -0.006 0.000 0.972 66 N CB 0.295 38.796 38.487 0.024 0.000 1.210 66 N HN 0.172 nan 8.380 nan 0.000 0.547 67 P HA -0.063 nan 4.420 nan 0.000 0.217 67 P C 0.442 177.832 177.300 0.150 0.000 1.148 67 P CA 1.555 64.771 63.100 0.194 0.000 0.828 67 P CB 0.036 31.814 31.700 0.129 0.000 0.783 68 S N -0.813 114.945 115.700 0.098 0.000 2.720 68 S HA 0.010 4.481 4.470 0.000 0.000 0.222 68 S C 0.412 175.054 174.600 0.069 0.000 0.958 68 S CA 0.091 58.334 58.200 0.072 0.000 0.943 68 S CB -1.163 62.069 63.200 0.053 0.000 0.779 68 S HN 0.201 nan 8.310 nan 0.000 0.526 69 N N 1.334 120.088 118.700 0.090 0.000 2.725 69 N HA -0.120 4.620 4.740 0.000 0.000 0.249 69 N C -1.012 174.563 175.510 0.107 0.000 1.103 69 N CA 0.934 53.999 53.050 0.025 0.000 0.707 69 N CB -0.703 37.752 38.487 -0.054 0.000 1.043 69 N HN 0.405 nan 8.380 nan 0.000 0.553 70 K N 0.818 121.315 120.400 0.163 0.000 2.185 70 K HA 0.391 4.712 4.320 0.000 0.000 0.269 70 K C -2.268 174.451 176.600 0.198 0.000 0.987 70 K CA -1.655 54.730 56.287 0.163 0.000 0.865 70 K CB 1.359 33.907 32.500 0.079 0.000 1.090 70 K HN -0.003 nan 8.250 nan 0.000 0.450 71 P HA 0.116 nan 4.420 nan 0.000 0.276 71 P C 0.444 177.695 177.300 -0.081 0.000 1.264 71 P CA -0.272 62.754 63.100 -0.123 0.000 0.769 71 P CB 0.565 32.173 31.700 -0.152 0.000 0.840 72 I N 1.437 121.956 120.570 -0.084 0.000 2.584 72 I HA 0.098 4.268 4.170 0.000 0.000 0.255 72 I C 0.806 176.978 176.117 0.091 0.000 1.145 72 I CA 1.018 62.317 61.300 -0.002 0.000 1.462 72 I CB -0.681 37.316 38.000 -0.006 0.000 1.102 72 I HN 0.458 nan 8.210 nan 0.000 0.433 73 W N 0.156 121.358 121.300 -0.163 0.000 3.248 73 W HA 0.597 5.257 4.660 0.000 0.000 0.311 73 W C -1.772 174.661 176.519 -0.142 0.000 1.258 73 W CA -0.637 56.636 57.345 -0.119 0.000 1.191 73 W CB 1.142 30.549 29.460 -0.087 0.000 1.389 73 W HN -0.106 nan 8.180 nan 0.000 0.561 74 A N 1.686 123.873 122.820 -1.054 0.000 2.594 74 A HA 0.523 4.843 4.320 0.000 0.000 0.295 74 A C 0.235 176.933 177.584 -1.478 0.000 1.071 74 A CA -0.020 51.422 52.037 -0.992 0.000 0.685 74 A CB 1.247 19.939 19.000 -0.512 0.000 1.285 74 A HN 1.085 nan 8.150 nan 0.000 0.405 75 S N 0.950 116.072 115.700 -0.964 0.000 2.461 75 S HA -0.014 4.456 4.470 0.000 0.000 0.228 75 S C 0.525 174.901 174.600 -0.373 0.000 1.005 75 S CA 0.749 58.592 58.200 -0.596 0.000 0.942 75 S CB -0.368 62.700 63.200 -0.221 0.000 0.776 75 S HN 0.994 nan 8.310 nan 0.000 0.514 76 N N 1.341 119.833 118.700 -0.348 0.000 2.758 76 N HA -0.112 4.628 4.740 0.000 0.000 0.248 76 N C 0.142 175.552 175.510 -0.167 0.000 1.076 76 N CA 1.323 54.234 53.050 -0.230 0.000 0.696 76 N CB -2.118 36.243 38.487 -0.209 0.000 0.979 76 N HN 0.847 nan 8.380 nan 0.000 0.550 77 T N -3.910 110.540 114.554 -0.172 0.000 3.132 77 T HA 0.344 4.694 4.350 0.000 0.000 0.274 77 T C 1.045 175.649 174.700 -0.160 0.000 1.011 77 T CA 0.121 62.133 62.100 -0.146 0.000 0.899 77 T CB 0.626 69.403 68.868 -0.151 0.000 1.089 77 T HN 0.387 nan 8.240 nan 0.000 0.543 78 G N -0.266 108.445 108.800 -0.148 0.000 2.491 78 G HA2 0.505 4.466 3.960 0.000 0.000 0.238 78 G HA3 0.505 4.466 3.960 0.000 0.000 0.238 78 G C 0.414 175.265 174.900 -0.082 0.000 1.277 78 G CA 0.155 45.178 45.100 -0.130 0.000 0.851 78 G HN 0.694 nan 8.290 nan 0.000 0.573 79 G N 0.010 108.779 108.800 -0.053 0.000 3.019 79 G HA2 0.205 4.166 3.960 0.000 0.000 0.125 79 G HA3 0.205 4.166 3.960 0.000 0.000 0.125 79 G C -0.234 174.698 174.900 0.053 0.000 1.193 79 G CA -0.185 44.917 45.100 0.003 0.000 1.432 79 G HN 0.812 nan 8.290 nan 0.000 0.687 80 Q N 1.210 121.076 119.800 0.109 0.000 2.330 80 Q HA 0.224 4.564 4.340 0.000 0.000 0.279 80 Q C -0.148 175.978 176.000 0.209 0.000 1.024 80 Q CA -0.182 55.705 55.803 0.139 0.000 0.900 80 Q CB 0.342 29.165 28.738 0.141 0.000 1.221 80 Q HN 0.436 nan 8.270 nan 0.000 0.396 81 N N 2.020 120.807 118.700 0.144 0.000 2.488 81 N HA 0.394 5.134 4.740 0.000 0.000 0.274 81 N C -0.608 174.985 175.510 0.138 0.000 1.111 81 N CA 0.623 53.769 53.050 0.161 0.000 0.974 81 N CB 1.022 39.566 38.487 0.094 0.000 1.089 81 N HN 0.814 nan 8.380 nan 0.000 0.465 82 G N 2.431 111.337 108.800 0.178 0.000 2.474 82 G HA2 0.088 4.049 3.960 0.000 0.000 0.234 82 G HA3 0.088 4.049 3.960 0.000 0.000 0.234 82 G C -1.628 173.258 174.900 -0.023 0.000 1.204 82 G CA -0.557 44.542 45.100 -0.002 0.000 0.939 82 G HN 0.552 nan 8.290 nan 0.000 0.491 83 N N 0.239 118.809 118.700 -0.218 0.000 2.392 83 N HA 0.652 5.392 4.740 0.000 0.000 0.283 83 N C -1.667 173.653 175.510 -0.317 0.000 1.003 83 N CA -0.033 52.946 53.050 -0.119 0.000 0.892 83 N CB 1.907 40.351 38.487 -0.071 0.000 1.193 83 N HN 0.409 nan 8.380 nan 0.000 0.487 84 Y N -0.607 119.744 120.300 0.086 0.000 2.605 84 Y HA 0.567 5.118 4.550 0.000 0.000 0.343 84 Y C 0.116 176.067 175.900 0.086 0.000 1.036 84 Y CA -1.074 57.077 58.100 0.085 0.000 1.065 84 Y CB 1.785 40.286 38.460 0.069 0.000 1.288 84 Y HN 0.216 nan 8.280 nan 0.000 0.481 85 V N -1.518 118.536 119.914 0.234 0.000 2.888 85 V HA 0.648 4.768 4.120 0.000 0.000 0.309 85 V C -1.231 174.918 176.094 0.090 0.000 1.114 85 V CA -1.195 61.147 62.300 0.069 0.000 0.940 85 V CB 1.247 33.026 31.823 -0.073 0.000 1.021 85 V HN 0.951 nan 8.190 nan 0.000 0.426 86 C N 6.081 125.396 119.300 0.025 0.000 2.281 86 C HA 0.795 5.255 4.460 0.000 0.000 0.323 86 C C -0.224 174.756 174.990 -0.018 0.000 1.270 86 C CA -0.327 58.705 59.018 0.024 0.000 1.559 86 C CB -1.216 26.562 27.740 0.064 0.000 2.239 86 C HN 0.847 nan 8.230 nan 0.000 0.488 87 I N 6.449 127.009 120.570 -0.016 0.000 2.433 87 I HA 0.339 4.509 4.170 0.000 0.000 0.292 87 I C -0.430 175.630 176.117 -0.096 0.000 1.001 87 I CA -0.710 60.570 61.300 -0.034 0.000 1.119 87 I CB 1.735 39.745 38.000 0.017 0.000 1.289 87 I HN 0.427 nan 8.210 nan 0.000 0.438 88 L N 7.213 128.393 121.223 -0.072 0.000 2.282 88 L HA 0.351 4.691 4.340 0.000 0.000 0.287 88 L C -0.037 176.784 176.870 -0.081 0.000 1.075 88 L CA 0.130 54.915 54.840 -0.092 0.000 0.839 88 L CB 0.178 42.270 42.059 0.055 0.000 1.219 88 L HN 0.554 nan 8.230 nan 0.000 0.434 89 Q N 3.305 123.021 119.800 -0.140 0.000 2.382 89 Q HA 0.136 4.476 4.340 0.000 0.000 0.229 89 Q C 0.812 176.657 176.000 -0.259 0.000 1.006 89 Q CA -0.147 55.539 55.803 -0.195 0.000 0.916 89 Q CB 0.903 29.567 28.738 -0.123 0.000 1.235 89 Q HN 0.658 nan 8.270 nan 0.000 0.512 90 K N 0.486 120.624 120.400 -0.436 0.000 2.280 90 K HA -0.166 4.154 4.320 0.000 0.000 0.202 90 K C 0.470 177.116 176.600 0.076 0.000 1.047 90 K CA 1.699 57.757 56.287 -0.383 0.000 0.942 90 K CB 0.003 32.300 32.500 -0.338 0.000 0.739 90 K HN 0.588 nan 8.250 nan 0.000 0.457 91 D N 0.822 121.214 120.400 -0.012 0.000 2.325 91 D HA -0.026 4.614 4.640 0.000 0.000 0.225 91 D C 0.513 176.747 176.300 -0.108 0.000 1.096 91 D CA -0.237 53.764 54.000 0.001 0.000 0.844 91 D CB 0.079 40.861 40.800 -0.031 0.000 0.925 91 D HN 0.352 nan 8.370 nan 0.000 0.513 92 R N -1.459 118.908 120.500 -0.221 0.000 3.963 92 R HA -0.188 4.152 4.340 0.000 0.000 0.394 92 R C -0.602 175.436 176.300 -0.437 0.000 1.131 92 R CA 0.592 56.294 56.100 -0.662 0.000 1.059 92 R CB -1.766 27.942 30.300 -0.987 0.000 1.614 92 R HN 0.222 nan 8.270 nan 0.000 0.546 93 N N -0.030 118.494 118.700 -0.294 0.000 2.487 93 N HA 0.346 5.087 4.740 0.000 0.000 0.292 93 N C -0.933 174.379 175.510 -0.330 0.000 1.108 93 N CA -0.265 52.609 53.050 -0.294 0.000 0.956 93 N CB 1.635 39.996 38.487 -0.211 0.000 1.176 93 N HN 0.040 nan 8.380 nan 0.000 0.484 94 V N 3.055 122.701 119.914 -0.447 0.000 2.347 94 V HA 0.449 4.569 4.120 0.000 0.000 0.280 94 V C -0.266 175.583 176.094 -0.408 0.000 1.021 94 V CA -0.628 61.360 62.300 -0.521 0.000 0.847 94 V CB 1.238 32.500 31.823 -0.936 0.000 0.990 94 V HN 0.360 nan 8.190 nan 0.000 0.444 95 V N 6.021 125.765 119.914 -0.283 0.000 2.823 95 V HA 0.555 4.675 4.120 0.000 0.000 0.312 95 V C -0.336 175.618 176.094 -0.233 0.000 1.072 95 V CA -0.675 61.442 62.300 -0.305 0.000 0.937 95 V CB 2.489 34.083 31.823 -0.382 0.000 1.013 95 V HN 0.651 nan 8.190 nan 0.000 0.430 96 I N 3.530 123.940 120.570 -0.266 0.000 2.339 96 I HA 0.483 4.654 4.170 0.000 0.000 0.290 96 I C -1.169 174.853 176.117 -0.159 0.000 0.994 96 I CA -0.349 60.887 61.300 -0.107 0.000 1.191 96 I CB 1.135 39.095 38.000 -0.066 0.000 1.343 96 I HN 0.540 nan 8.210 nan 0.000 0.458 97 Y N 3.768 124.108 120.300 0.067 0.000 2.524 97 Y HA 0.836 5.386 4.550 0.000 0.000 0.344 97 Y C 0.586 176.576 175.900 0.149 0.000 1.012 97 Y CA -0.649 57.496 58.100 0.076 0.000 1.068 97 Y CB 2.425 40.897 38.460 0.020 0.000 1.249 97 Y HN 0.628 nan 8.280 nan 0.000 0.468 98 G N 0.106 109.066 108.800 0.267 0.000 2.340 98 G HA2 0.396 4.356 3.960 0.000 0.000 0.300 98 G HA3 0.396 4.356 3.960 0.000 0.000 0.300 98 G C -0.937 173.938 174.900 -0.041 0.000 1.488 98 G CA -0.659 44.432 45.100 -0.014 0.000 0.878 98 G HN 0.667 nan 8.290 nan 0.000 0.618 99 T N -1.198 113.225 114.554 -0.218 0.000 2.833 99 T HA 0.605 4.955 4.350 0.000 0.000 0.292 99 T C 0.255 174.852 174.700 -0.171 0.000 1.031 99 T CA -0.015 61.830 62.100 -0.424 0.000 0.937 99 T CB 0.796 69.430 68.868 -0.389 0.000 1.256 99 T HN 0.810 nan 8.240 nan 0.000 0.551 100 D N -0.040 120.270 120.400 -0.151 0.000 2.414 100 D HA 0.118 4.758 4.640 0.000 0.000 0.242 100 D C 0.470 176.762 176.300 -0.013 0.000 1.129 100 D CA -0.639 53.329 54.000 -0.054 0.000 0.885 100 D CB 1.020 41.785 40.800 -0.058 0.000 1.198 100 D HN 0.382 nan 8.370 nan 0.000 0.437 101 R N 0.942 121.473 120.500 0.051 0.000 2.316 101 R HA 0.162 4.502 4.340 0.000 0.000 0.201 101 R C -0.288 176.132 176.300 0.199 0.000 0.888 101 R CA -0.178 55.978 56.100 0.094 0.000 1.041 101 R CB 0.345 30.701 30.300 0.093 0.000 1.115 101 R HN 0.702 nan 8.270 nan 0.000 0.559 102 W N -0.370 120.915 121.300 -0.026 0.000 3.275 102 W HA 0.570 5.231 4.660 0.000 0.000 0.306 102 W C -2.040 174.470 176.519 -0.015 0.000 1.259 102 W CA -0.581 56.753 57.345 -0.018 0.000 1.194 102 W CB 1.288 30.738 29.460 -0.016 0.000 1.375 102 W HN -0.005 nan 8.180 nan 0.000 0.564 103 A N 1.429 123.627 122.820 -1.037 0.000 2.604 103 A HA 0.518 4.838 4.320 0.000 0.000 0.295 103 A C 0.289 177.067 177.584 -1.344 0.000 1.067 103 A CA 0.001 51.476 52.037 -0.936 0.000 0.683 103 A CB 1.120 19.875 19.000 -0.408 0.000 1.281 103 A HN 0.993 nan 8.150 nan 0.000 0.407 104 T N -1.512 112.510 114.554 -0.888 0.000 3.055 104 T HA 0.360 4.711 4.350 0.000 0.000 0.265 104 T C 1.479 175.997 174.700 -0.302 0.000 1.111 104 T CA 1.236 63.019 62.100 -0.528 0.000 1.118 104 T CB -0.222 68.530 68.868 -0.193 0.000 0.909 104 T HN 2.660 nan 8.240 nan 0.000 0.501 105 G N 1.831 110.470 108.800 -0.268 0.000 2.198 105 G HA2 -0.277 3.684 3.960 0.000 0.000 0.257 105 G HA3 -0.277 3.684 3.960 0.000 0.000 0.257 105 G C 0.567 175.425 174.900 -0.071 0.000 1.042 105 G CA 0.564 45.576 45.100 -0.146 0.000 0.791 105 G HN 1.002 nan 8.290 nan 0.000 0.502 106 T N -2.441 112.080 114.554 -0.056 0.000 3.223 106 T HA 0.387 4.737 4.350 0.000 0.000 0.259 106 T C 0.652 175.348 174.700 -0.007 0.000 1.015 106 T CA 0.371 62.453 62.100 -0.031 0.000 0.908 106 T CB 0.187 69.038 68.868 -0.028 0.000 1.054 106 T HN 0.895 nan 8.240 nan 0.000 0.567 107 H N 2.573 121.600 119.070 -0.073 0.000 2.764 107 H HA 0.389 4.946 4.556 0.000 0.000 0.341 107 H C 0.664 175.959 175.328 -0.056 0.000 1.072 107 H CA 0.144 56.152 56.048 -0.067 0.000 1.444 107 H CB 0.662 30.378 29.762 -0.077 0.000 1.458 107 H HN 0.294 nan 8.280 nan 0.000 0.572 108 T N 0.000 114.161 114.554 -0.655 0.000 3.816 108 T HA 0.000 4.350 4.350 0.000 0.000 0.228 108 T CA 0.000 61.759 62.100 -0.569 0.000 1.349 108 T CB 0.000 68.703 68.868 -0.276 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658