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 3ciq_1_I DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.362 55.300 0.103 0.000 0.988 0 M CB 0.000 32.659 32.600 0.098 0.000 1.302 1 I N -0.111 120.458 120.570 -0.001 0.000 2.865 1 I HA 0.601 4.772 4.170 0.002 0.000 0.302 1 I C -1.109 174.981 176.117 -0.046 0.000 1.140 1 I CA -0.783 60.450 61.300 -0.111 0.000 1.021 1 I CB 2.240 40.069 38.000 -0.284 0.000 1.233 1 I HN 0.099 nan 8.210 nan 0.000 0.427 2 Q N 4.556 124.354 119.800 -0.002 0.000 2.348 2 Q HA 0.587 4.928 4.340 0.002 0.000 0.265 2 Q C -1.085 174.986 176.000 0.117 0.000 0.998 2 Q CA -0.334 55.537 55.803 0.112 0.000 0.831 2 Q CB 2.423 31.212 28.738 0.084 0.000 1.251 2 Q HN 0.676 nan 8.270 nan 0.000 0.456 3 R N 0.370 121.012 120.500 0.237 0.000 2.744 3 R HA 0.427 4.768 4.340 0.002 0.000 0.279 3 R C -0.321 176.107 176.300 0.213 0.000 0.977 3 R CA -0.700 55.543 56.100 0.237 0.000 0.906 3 R CB 2.139 32.646 30.300 0.345 0.000 1.197 3 R HN 0.447 nan 8.270 nan 0.000 0.463 4 T N 3.316 117.951 114.554 0.135 0.000 2.870 4 T HA 0.203 4.554 4.350 0.002 0.000 0.300 4 T C -1.976 172.733 174.700 0.015 0.000 0.989 4 T CA -1.272 60.875 62.100 0.078 0.000 1.139 4 T CB 0.464 69.377 68.868 0.074 0.000 0.920 4 T HN 0.281 nan 8.240 nan 0.000 0.537 5 P HA 0.221 nan 4.420 nan 0.000 0.268 5 P C -0.651 176.622 177.300 -0.044 0.000 1.204 5 P CA -0.319 62.719 63.100 -0.104 0.000 0.768 5 P CB 0.475 32.116 31.700 -0.100 0.000 0.842 6 K N 3.137 123.501 120.400 -0.060 0.000 2.130 6 K HA 0.512 4.833 4.320 0.002 0.000 0.268 6 K C 0.165 176.789 176.600 0.041 0.000 0.983 6 K CA -0.660 55.628 56.287 0.002 0.000 0.893 6 K CB 1.217 33.721 32.500 0.007 0.000 1.066 6 K HN 0.480 nan 8.250 nan 0.000 0.450 7 I N 3.046 123.660 120.570 0.075 0.000 2.436 7 I HA 0.146 4.317 4.170 0.002 0.000 0.289 7 I C -0.265 175.942 176.117 0.150 0.000 1.010 7 I CA -0.861 60.502 61.300 0.106 0.000 1.098 7 I CB 1.810 39.854 38.000 0.074 0.000 1.266 7 I HN 0.140 nan 8.210 nan 0.000 0.434 8 Q N 6.249 126.179 119.800 0.217 0.000 2.333 8 Q HA 0.540 4.881 4.340 0.002 0.000 0.265 8 Q C -0.912 175.210 176.000 0.203 0.000 0.989 8 Q CA -0.718 55.240 55.803 0.258 0.000 0.842 8 Q CB 2.818 31.768 28.738 0.352 0.000 1.262 8 Q HN 0.395 nan 8.270 nan 0.000 0.451 9 V N 4.677 124.720 119.914 0.214 0.000 2.378 9 V HA 0.579 4.700 4.120 0.002 0.000 0.288 9 V C -0.891 175.375 176.094 0.288 0.000 1.016 9 V CA -0.820 61.556 62.300 0.127 0.000 0.840 9 V CB 0.141 32.058 31.823 0.157 0.000 0.994 9 V HN 0.733 nan 8.190 nan 0.000 0.431 10 Y N 1.851 122.217 120.300 0.110 0.000 2.638 10 Y HA 0.822 5.373 4.550 0.001 0.000 0.335 10 Y C -0.086 175.801 175.900 -0.022 0.000 1.155 10 Y CA -1.225 56.970 58.100 0.158 0.000 1.046 10 Y CB 1.281 39.828 38.460 0.146 0.000 1.303 10 Y HN 0.514 nan 8.280 nan 0.000 0.460 11 S N 0.816 116.683 115.700 0.278 0.000 2.616 11 S HA 0.439 4.910 4.470 0.002 0.000 0.277 11 S C 0.728 175.482 174.600 0.257 0.000 1.234 11 S CA -0.617 57.675 58.200 0.153 0.000 1.028 11 S CB 2.164 65.535 63.200 0.284 0.000 0.988 11 S HN 0.928 nan 8.310 nan 0.000 0.522 12 R N 1.078 121.677 120.500 0.165 0.000 2.096 12 R HA 0.071 4.412 4.340 0.002 0.000 0.229 12 R C -0.255 175.939 176.300 -0.177 0.000 1.134 12 R CA 1.492 57.572 56.100 -0.033 0.000 0.917 12 R CB -0.618 29.630 30.300 -0.087 0.000 0.832 12 R HN 0.708 nan 8.270 nan 0.000 0.430 13 F N 1.131 121.179 119.950 0.162 0.000 2.403 13 F HA 0.394 4.922 4.527 0.002 0.000 0.326 13 F C -1.608 174.287 175.800 0.157 0.000 1.081 13 F CA -2.817 55.259 58.000 0.126 0.000 1.041 13 F CB 0.587 39.643 39.000 0.094 0.000 1.234 13 F HN 0.136 nan 8.300 nan 0.000 0.503 14 P HA 0.021 nan 4.420 nan 0.000 0.267 14 P C -0.879 176.578 177.300 0.262 0.000 1.200 14 P CA -0.236 63.020 63.100 0.259 0.000 0.772 14 P CB 0.344 32.153 31.700 0.181 0.000 0.855 15 A N 3.395 126.395 122.820 0.299 0.000 2.548 15 A HA 0.105 4.426 4.320 0.002 0.000 0.247 15 A C 0.412 178.094 177.584 0.164 0.000 1.067 15 A CA 0.429 52.652 52.037 0.309 0.000 0.757 15 A CB -0.440 18.795 19.000 0.391 0.000 0.996 15 A HN 0.433 nan 8.150 nan 0.000 0.504 16 E N 2.382 122.645 120.200 0.106 0.000 2.218 16 E HA 0.196 4.547 4.350 0.002 0.000 0.263 16 E C -1.096 175.515 176.600 0.019 0.000 0.879 16 E CA -0.805 55.623 56.400 0.045 0.000 0.762 16 E CB 1.330 31.036 29.700 0.011 0.000 1.166 16 E HN 0.625 nan 8.360 nan 0.000 0.415 17 N N 1.175 119.894 118.700 0.032 0.000 2.416 17 N HA 0.222 4.963 4.740 0.002 0.000 0.265 17 N C 1.082 176.594 175.510 0.004 0.000 1.195 17 N CA 0.980 54.048 53.050 0.031 0.000 0.943 17 N CB 1.093 39.606 38.487 0.044 0.000 1.115 17 N HN 0.847 nan 8.380 nan 0.000 0.481 18 G N 2.450 111.242 108.800 -0.014 0.000 2.349 18 G HA2 -0.248 3.713 3.960 0.002 0.000 0.213 18 G HA3 -0.248 3.713 3.960 0.002 0.000 0.213 18 G C 0.075 174.941 174.900 -0.057 0.000 1.044 18 G CA -0.375 44.710 45.100 -0.025 0.000 0.633 18 G HN 0.498 nan 8.290 nan 0.000 0.506 19 K N 1.478 121.837 120.400 -0.069 0.000 2.249 19 K HA 0.561 4.882 4.320 0.002 0.000 0.280 19 K C 0.443 176.958 176.600 -0.142 0.000 1.033 19 K CA 0.140 56.375 56.287 -0.088 0.000 0.946 19 K CB 1.561 34.018 32.500 -0.072 0.000 1.005 19 K HN 0.190 nan 8.250 nan 0.000 0.469 20 S N 2.077 117.696 115.700 -0.135 0.000 2.568 20 S HA 0.064 4.535 4.470 0.002 0.000 0.282 20 S C -0.191 174.322 174.600 -0.144 0.000 1.338 20 S CA -0.132 57.966 58.200 -0.170 0.000 1.045 20 S CB 0.173 63.307 63.200 -0.110 0.000 0.873 20 S HN 0.648 nan 8.310 nan 0.000 0.516 21 N N 1.134 119.705 118.700 -0.216 0.000 3.277 21 N HA 0.484 5.224 4.740 0.002 0.000 0.278 21 N C -2.101 173.447 175.510 0.063 0.000 1.544 21 N CA -0.511 52.543 53.050 0.007 0.000 0.869 21 N CB 0.778 39.180 38.487 -0.140 0.000 1.584 21 N HN 0.490 nan 8.380 nan 0.000 0.564 22 F N 0.627 120.743 119.950 0.276 0.000 2.551 22 F HA 0.555 5.083 4.527 0.002 0.000 0.316 22 F C -0.176 175.723 175.800 0.163 0.000 1.089 22 F CA -0.749 57.412 58.000 0.268 0.000 0.915 22 F CB 1.644 40.722 39.000 0.130 0.000 1.186 22 F HN 0.217 nan 8.300 nan 0.000 0.456 23 L N 4.316 125.526 121.223 -0.022 0.000 2.296 23 L HA 0.528 4.868 4.340 0.002 0.000 0.286 23 L C -0.907 175.820 176.870 -0.238 0.000 1.023 23 L CA -0.301 54.241 54.840 -0.496 0.000 0.812 23 L CB 0.646 41.941 42.059 -1.274 0.000 1.223 23 L HN 0.444 nan 8.230 nan 0.000 0.421 24 N N 3.591 122.097 118.700 -0.324 0.000 2.430 24 N HA 0.381 5.121 4.740 0.002 0.000 0.292 24 N C -1.343 173.984 175.510 -0.305 0.000 1.051 24 N CA -0.286 52.578 53.050 -0.309 0.000 0.917 24 N CB 1.871 39.971 38.487 -0.646 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.943 122.499 118.600 -0.073 0.000 2.356 25 c HA 0.387 4.958 4.570 0.002 0.000 0.324 25 c C -0.818 173.362 174.090 0.150 0.000 1.167 25 c CA -0.821 55.516 56.329 0.013 0.000 1.420 25 c CB -1.297 41.233 42.510 0.034 0.000 2.036 25 c HN 0.706 nan 8.230 nan 0.000 0.435 26 Y N 5.713 126.031 120.300 0.030 0.000 2.341 26 Y HA 0.635 5.186 4.550 0.002 0.000 0.340 26 Y C -0.389 175.586 175.900 0.126 0.000 0.997 26 Y CA -0.106 58.066 58.100 0.120 0.000 1.149 26 Y CB 0.973 39.520 38.460 0.145 0.000 1.171 26 Y HN 0.528 nan 8.280 nan 0.000 0.494 27 V N 6.205 126.020 119.914 -0.164 0.000 2.495 27 V HA 0.565 4.686 4.120 0.002 0.000 0.298 27 V C -0.537 175.392 176.094 -0.275 0.000 1.031 27 V CA -0.583 61.667 62.300 -0.083 0.000 0.871 27 V CB 1.394 33.269 31.823 0.087 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.432 28 S N 2.631 118.159 115.700 -0.288 0.000 2.634 28 S HA 1.050 5.521 4.470 0.002 0.000 0.296 28 S C -0.157 173.954 174.600 -0.814 0.000 1.104 28 S CA -0.051 57.832 58.200 -0.530 0.000 0.920 28 S CB 2.444 65.512 63.200 -0.219 0.000 1.111 28 S HN 1.725 nan 8.310 nan 0.000 0.493 29 G N 0.057 108.104 108.800 -1.255 0.000 2.368 29 G HA2 0.396 4.357 3.960 0.002 0.000 0.269 29 G HA3 0.396 4.357 3.960 0.002 0.000 0.269 29 G C -2.099 172.233 174.900 -0.947 0.000 1.291 29 G CA -0.926 43.591 45.100 -0.972 0.000 0.903 29 G HN 0.656 nan 8.290 nan 0.000 0.483 30 F N 1.029 120.968 119.950 -0.019 0.000 2.508 30 F HA 0.652 5.180 4.527 0.002 0.000 0.325 30 F C 0.422 176.503 175.800 0.468 0.000 1.090 30 F CA -0.346 57.751 58.000 0.160 0.000 0.945 30 F CB 1.587 40.616 39.000 0.048 0.000 1.156 30 F HN 0.581 nan 8.300 nan 0.000 0.463 31 H N 1.024 120.519 119.070 0.707 0.000 3.074 31 H HA -0.083 4.474 4.556 0.001 0.000 0.321 31 H C -2.462 173.007 175.328 0.235 0.000 0.981 31 H CA -0.281 55.995 56.048 0.380 0.000 1.019 31 H CB -0.892 29.032 29.762 0.269 0.000 1.593 31 H HN 0.362 nan 8.280 nan 0.000 0.355 32 P HA -0.005 nan 4.420 nan 0.000 0.237 32 P C 0.086 177.225 177.300 -0.269 0.000 1.723 32 P CA -0.180 62.571 63.100 -0.582 0.000 0.882 32 P CB -0.490 30.640 31.700 -0.949 0.000 1.810 33 S N -0.494 115.132 115.700 -0.123 0.000 2.962 33 S HA 0.041 4.512 4.470 0.002 0.000 0.320 33 S C 0.199 174.694 174.600 -0.175 0.000 1.186 33 S CA -0.222 57.867 58.200 -0.184 0.000 1.180 33 S CB -1.131 61.960 63.200 -0.182 0.000 1.491 33 S HN 0.119 nan 8.310 nan 0.000 0.556 34 D N -0.001 120.299 120.400 -0.167 0.000 2.772 34 D HA -0.187 4.454 4.640 0.002 0.000 0.233 34 D C -0.025 176.217 176.300 -0.097 0.000 1.143 34 D CA 0.679 54.601 54.000 -0.129 0.000 0.700 34 D CB -1.475 39.254 40.800 -0.118 0.000 1.076 34 D HN 0.847 nan 8.370 nan 0.000 0.430 35 I N 0.491 121.015 120.570 -0.077 0.000 2.845 35 I HA -0.094 4.077 4.170 0.002 0.000 0.296 35 I C 0.602 176.698 176.117 -0.035 0.000 1.216 35 I CA 0.734 62.037 61.300 0.006 0.000 1.438 35 I CB 0.387 38.424 38.000 0.061 0.000 1.342 35 I HN -0.008 nan 8.210 nan 0.000 0.577 36 E N 6.040 126.219 120.200 -0.035 0.000 2.151 36 E HA 0.470 4.821 4.350 0.002 0.000 0.275 36 E C -1.346 175.159 176.600 -0.160 0.000 0.936 36 E CA -0.690 55.656 56.400 -0.089 0.000 0.777 36 E CB 2.035 31.694 29.700 -0.069 0.000 1.108 36 E HN 0.362 nan 8.360 nan 0.000 0.401 37 V N 3.948 123.660 119.914 -0.337 0.000 2.531 37 V HA 0.349 4.470 4.120 0.002 0.000 0.301 37 V C -0.587 175.197 176.094 -0.516 0.000 1.034 37 V CA -0.880 61.095 62.300 -0.543 0.000 0.865 37 V CB 1.999 33.187 31.823 -1.058 0.000 0.995 37 V HN 0.649 nan 8.190 nan 0.000 0.424 38 D N 3.714 123.933 120.400 -0.301 0.000 2.575 38 D HA 0.603 5.244 4.640 0.002 0.000 0.236 38 D C -0.861 175.361 176.300 -0.131 0.000 1.075 38 D CA -0.359 53.531 54.000 -0.184 0.000 0.860 38 D CB 3.055 43.794 40.800 -0.103 0.000 1.475 38 D HN 0.298 nan 8.370 nan 0.000 0.474 39 L N 1.605 122.780 121.223 -0.078 0.000 2.295 39 L HA 0.476 4.817 4.340 0.002 0.000 0.285 39 L C -0.368 176.500 176.870 -0.004 0.000 1.035 39 L CA -0.710 54.106 54.840 -0.040 0.000 0.806 39 L CB 1.168 43.199 42.059 -0.047 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.848 125.083 121.223 0.020 0.000 2.322 40 L HA 0.498 4.839 4.340 0.002 0.000 0.281 40 L C -0.164 176.710 176.870 0.007 0.000 1.014 40 L CA -0.532 54.315 54.840 0.012 0.000 0.815 40 L CB 1.778 43.836 42.059 -0.002 0.000 1.247 40 L HN 0.500 nan 8.230 nan 0.000 0.421 41 K N 4.037 124.406 120.400 -0.052 0.000 2.404 41 K HA 0.238 4.559 4.320 0.002 0.000 0.257 41 K C -0.443 176.041 176.600 -0.193 0.000 1.026 41 K CA -0.399 55.746 56.287 -0.236 0.000 0.951 41 K CB 0.340 32.776 32.500 -0.107 0.000 1.203 41 K HN 0.656 nan 8.250 nan 0.000 0.446 42 N N 3.268 121.833 118.700 -0.224 0.000 2.740 42 N HA -0.205 4.536 4.740 0.002 0.000 0.248 42 N C 0.501 175.972 175.510 -0.065 0.000 1.062 42 N CA 1.358 54.334 53.050 -0.122 0.000 0.704 42 N CB -1.347 37.076 38.487 -0.106 0.000 0.968 42 N HN 1.082 nan 8.380 nan 0.000 0.547 43 G N -1.463 107.307 108.800 -0.051 0.000 2.176 43 G HA2 -0.309 3.652 3.960 0.002 0.000 0.253 43 G HA3 -0.309 3.652 3.960 0.002 0.000 0.253 43 G C -0.285 174.601 174.900 -0.024 0.000 0.979 43 G CA 0.610 45.694 45.100 -0.027 0.000 0.641 43 G HN 0.448 nan 8.290 nan 0.000 0.530 44 E N 0.275 120.457 120.200 -0.030 0.000 2.183 44 E HA 0.420 4.771 4.350 0.002 0.000 0.271 44 E C 0.428 177.020 176.600 -0.014 0.000 0.919 44 E CA -0.995 55.393 56.400 -0.020 0.000 0.781 44 E CB 1.421 31.110 29.700 -0.018 0.000 1.140 44 E HN 0.416 nan 8.360 nan 0.000 0.402 45 R N 2.680 123.174 120.500 -0.011 0.000 2.538 45 R HA 0.068 4.409 4.340 0.002 0.000 0.282 45 R C -0.101 176.201 176.300 0.003 0.000 1.009 45 R CA 0.065 56.160 56.100 -0.008 0.000 1.063 45 R CB 0.114 30.407 30.300 -0.012 0.000 0.945 45 R HN 0.464 nan 8.270 nan 0.000 0.414 46 I N 4.934 125.510 120.570 0.011 0.000 2.371 46 I HA -0.005 4.166 4.170 0.002 0.000 0.290 46 I C 1.452 177.579 176.117 0.018 0.000 1.028 46 I CA -0.370 60.945 61.300 0.025 0.000 1.345 46 I CB 1.561 39.586 38.000 0.041 0.000 1.407 46 I HN 0.685 nan 8.210 nan 0.000 0.501 47 E N 5.087 125.299 120.200 0.020 0.000 2.007 47 E HA -0.131 4.220 4.350 0.002 0.000 0.194 47 E C 0.496 177.107 176.600 0.018 0.000 0.999 47 E CA 1.441 57.851 56.400 0.017 0.000 0.811 47 E CB 0.003 29.713 29.700 0.017 0.000 0.762 47 E HN 0.486 nan 8.360 nan 0.000 0.450 48 K N 1.953 122.363 120.400 0.017 0.000 2.518 48 K HA 0.150 4.471 4.320 0.002 0.000 0.244 48 K C -0.227 176.374 176.600 0.001 0.000 1.232 48 K CA -0.252 56.042 56.287 0.012 0.000 1.189 48 K CB 0.354 32.861 32.500 0.013 0.000 1.737 48 K HN -0.024 nan 8.250 nan 0.000 0.333 49 V N -1.456 118.463 119.914 0.009 0.000 2.644 49 V HA 0.400 4.520 4.120 0.002 0.000 0.295 49 V C 0.054 176.115 176.094 -0.055 0.000 1.053 49 V CA -0.752 61.547 62.300 -0.002 0.000 0.987 49 V CB 1.482 33.349 31.823 0.074 0.000 1.006 49 V HN 0.350 nan 8.190 nan 0.000 0.472 50 E N 2.675 122.711 120.200 -0.273 0.000 2.320 50 E HA 0.574 4.925 4.350 0.002 0.000 0.264 50 E C -1.295 174.908 176.600 -0.662 0.000 0.923 50 E CA -0.729 55.368 56.400 -0.506 0.000 0.796 50 E CB 2.336 31.575 29.700 -0.767 0.000 1.262 50 E HN 1.047 nan 8.360 nan 0.000 0.428 51 H N -1.604 117.097 119.070 -0.616 0.000 2.961 51 H HA 0.374 4.931 4.556 0.001 0.000 0.371 51 H C -0.604 174.607 175.328 -0.195 0.000 1.190 51 H CA -0.881 54.805 56.048 -0.604 0.000 1.138 51 H CB 1.203 30.265 29.762 -1.167 0.000 1.816 51 H HN 0.529 nan 8.280 nan 0.000 0.551 52 S N 1.568 117.273 115.700 0.009 0.000 2.617 52 S HA 0.059 4.530 4.470 0.002 0.000 0.259 52 S C -0.021 174.587 174.600 0.012 0.000 1.301 52 S CA -0.615 57.603 58.200 0.029 0.000 0.984 52 S CB 0.511 63.767 63.200 0.093 0.000 0.954 52 S HN 0.624 nan 8.310 nan 0.000 0.572 53 D N 0.214 120.618 120.400 0.007 0.000 2.378 53 D HA 0.167 4.808 4.640 0.002 0.000 0.238 53 D C -0.130 176.185 176.300 0.024 0.000 1.180 53 D CA -0.104 53.916 54.000 0.032 0.000 0.895 53 D CB 0.258 41.066 40.800 0.015 0.000 1.192 53 D HN 0.502 nan 8.370 nan 0.000 0.438 54 L N 1.016 122.266 121.223 0.045 0.000 2.290 54 L HA 0.180 4.521 4.340 0.002 0.000 0.284 54 L C -0.324 176.551 176.870 0.009 0.000 1.078 54 L CA 0.100 54.955 54.840 0.026 0.000 0.815 54 L CB 0.797 42.893 42.059 0.062 0.000 1.162 54 L HN 0.098 nan 8.230 nan 0.000 0.435 55 S N 5.547 121.099 115.700 -0.247 0.000 2.541 55 S HA 0.746 5.217 4.470 0.002 0.000 0.283 55 S C -0.712 173.823 174.600 -0.109 0.000 1.196 55 S CA -0.372 57.602 58.200 -0.377 0.000 1.062 55 S CB 0.837 63.400 63.200 -1.062 0.000 1.009 55 S HN 0.526 nan 8.310 nan 0.000 0.502 56 F N -0.510 119.295 119.950 -0.241 0.000 2.645 56 F HA 0.836 5.363 4.527 0.001 0.000 0.310 56 F C -0.298 175.349 175.800 -0.255 0.000 1.102 56 F CA -1.060 56.808 58.000 -0.220 0.000 0.952 56 F CB 0.896 39.661 39.000 -0.392 0.000 1.326 56 F HN 0.533 nan 8.300 nan 0.000 0.456 57 S N 0.448 116.056 115.700 -0.154 0.000 2.759 57 S HA 0.472 4.943 4.470 0.002 0.000 0.310 57 S C 0.435 174.939 174.600 -0.160 0.000 1.123 57 S CA -0.851 57.221 58.200 -0.213 0.000 0.959 57 S CB 1.944 65.098 63.200 -0.077 0.000 1.172 57 S HN 0.831 nan 8.310 nan 0.000 0.539 58 K N 0.796 121.126 120.400 -0.116 0.000 2.127 58 K HA -0.177 4.144 4.320 0.002 0.000 0.208 58 K C 1.089 177.712 176.600 0.038 0.000 1.047 58 K CA 2.057 58.313 56.287 -0.050 0.000 0.927 58 K CB -0.446 32.051 32.500 -0.004 0.000 0.716 58 K HN 0.806 nan 8.250 nan 0.000 0.450 59 D N -1.425 119.037 120.400 0.104 0.000 2.328 59 D HA -0.122 4.519 4.640 0.002 0.000 0.226 59 D C -0.308 176.197 176.300 0.342 0.000 1.066 59 D CA -0.082 54.051 54.000 0.222 0.000 0.861 59 D CB -0.457 40.471 40.800 0.213 0.000 0.912 59 D HN 0.335 nan 8.370 nan 0.000 0.521 60 W N 1.316 122.739 121.300 0.204 0.000 4.141 60 W HA -0.259 4.402 4.660 0.001 0.000 0.336 60 W C 0.198 176.821 176.519 0.173 0.000 1.258 60 W CA 0.548 57.999 57.345 0.177 0.000 0.747 60 W CB -2.421 27.084 29.460 0.076 0.000 2.338 60 W HN 0.154 nan 8.180 nan 0.000 1.410 61 S N 1.039 116.916 115.700 0.295 0.000 2.576 61 S HA 0.656 5.127 4.470 0.002 0.000 0.276 61 S C -0.447 174.250 174.600 0.162 0.000 1.339 61 S CA -0.013 58.189 58.200 0.002 0.000 1.039 61 S CB 1.089 64.137 63.200 -0.254 0.000 0.902 61 S HN 0.598 nan 8.310 nan 0.000 0.516 62 F N -0.325 119.605 119.950 -0.033 0.000 2.626 62 F HA 0.837 5.365 4.527 0.001 0.000 0.311 62 F C -1.118 174.714 175.800 0.054 0.000 1.088 62 F CA -1.698 56.328 58.000 0.043 0.000 0.949 62 F CB 0.920 39.980 39.000 0.101 0.000 1.322 62 F HN 0.749 nan 8.300 nan 0.000 0.461 63 Y N 1.603 121.959 120.300 0.093 0.000 2.615 63 Y HA 0.907 5.457 4.550 0.002 0.000 0.341 63 Y C -2.157 173.752 175.900 0.015 0.000 1.089 63 Y CA -1.879 56.151 58.100 -0.118 0.000 1.049 63 Y CB 1.989 40.320 38.460 -0.216 0.000 1.296 63 Y HN 1.068 nan 8.280 nan 0.000 0.470 64 L N 2.554 123.750 121.223 -0.045 0.000 2.643 64 L HA 0.636 4.977 4.340 0.002 0.000 0.256 64 L C -2.566 174.316 176.870 0.021 0.000 0.931 64 L CA -0.526 54.332 54.840 0.030 0.000 0.895 64 L CB 2.220 44.379 42.059 0.167 0.000 1.430 64 L HN 0.920 nan 8.230 nan 0.000 0.419 65 L N 4.215 125.506 121.223 0.113 0.000 2.356 65 L HA 0.652 4.993 4.340 0.002 0.000 0.277 65 L C -1.703 175.275 176.870 0.179 0.000 0.996 65 L CA 0.003 54.968 54.840 0.209 0.000 0.822 65 L CB 1.477 43.701 42.059 0.274 0.000 1.256 65 L HN 0.593 nan 8.230 nan 0.000 0.413 66 Y N 5.157 125.559 120.300 0.171 0.000 2.360 66 Y HA 0.639 5.190 4.550 0.001 0.000 0.337 66 Y C -0.711 175.282 175.900 0.156 0.000 1.039 66 Y CA -0.067 58.101 58.100 0.114 0.000 1.109 66 Y CB 1.606 40.082 38.460 0.026 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.458 67 Y N -0.687 119.700 120.300 0.145 0.000 2.581 67 Y HA 0.772 5.323 4.550 0.001 0.000 0.337 67 Y C -1.090 174.895 175.900 0.142 0.000 1.108 67 Y CA -1.231 56.930 58.100 0.103 0.000 1.033 67 Y CB 1.826 40.346 38.460 0.099 0.000 1.318 67 Y HN 0.501 nan 8.280 nan 0.000 0.459 68 T N 1.151 115.850 114.554 0.243 0.000 2.932 68 T HA 0.249 4.600 4.350 0.002 0.000 0.318 68 T C -1.823 172.862 174.700 -0.026 0.000 1.265 68 T CA -0.679 61.484 62.100 0.105 0.000 1.036 68 T CB 1.668 70.519 68.868 -0.029 0.000 1.209 68 T HN 0.882 nan 8.240 nan 0.000 0.484 69 E N 3.091 123.112 120.200 -0.298 0.000 2.259 69 E HA 0.522 4.873 4.350 0.002 0.000 0.281 69 E C -0.993 175.500 176.600 -0.180 0.000 1.037 69 E CA -0.440 55.515 56.400 -0.741 0.000 0.854 69 E CB 0.368 29.591 29.700 -0.795 0.000 1.051 69 E HN 0.446 nan 8.360 nan 0.000 0.409 70 F N 0.746 120.447 119.950 -0.414 0.000 2.686 70 F HA 0.477 5.005 4.527 0.002 0.000 0.311 70 F C -1.289 174.398 175.800 -0.188 0.000 1.128 70 F CA -1.187 56.658 58.000 -0.259 0.000 0.946 70 F CB 1.301 40.094 39.000 -0.345 0.000 1.336 70 F HN 0.154 nan 8.300 nan 0.000 0.457 71 T N 1.508 115.835 114.554 -0.378 0.000 2.977 71 T HA 0.571 4.922 4.350 0.002 0.000 0.346 71 T C -2.983 171.560 174.700 -0.262 0.000 1.140 71 T CA -1.845 60.006 62.100 -0.414 0.000 1.040 71 T CB 0.850 69.621 68.868 -0.162 0.000 1.046 71 T HN 0.606 nan 8.240 nan 0.000 0.494 72 P HA 0.281 nan 4.420 nan 0.000 0.268 72 P C 0.098 177.491 177.300 0.155 0.000 1.205 72 P CA 0.099 63.270 63.100 0.118 0.000 0.771 72 P CB 0.971 32.827 31.700 0.260 0.000 0.858 73 T N -1.246 113.455 114.554 0.245 0.000 2.693 73 T HA 0.319 4.670 4.350 0.002 0.000 0.278 73 T C 1.078 175.865 174.700 0.145 0.000 0.994 73 T CA -0.618 61.572 62.100 0.149 0.000 1.033 73 T CB 0.974 69.910 68.868 0.115 0.000 1.342 73 T HN 0.160 nan 8.240 nan 0.000 0.538 74 E N 1.055 121.310 120.200 0.091 0.000 2.001 74 E HA -0.049 4.302 4.350 0.002 0.000 0.195 74 E C 0.914 177.554 176.600 0.068 0.000 1.002 74 E CA 1.315 57.755 56.400 0.067 0.000 0.819 74 E CB -0.181 29.546 29.700 0.044 0.000 0.769 74 E HN 0.562 nan 8.360 nan 0.000 0.454 75 K N 1.670 122.105 120.400 0.059 0.000 3.173 75 K HA 0.121 4.442 4.320 0.002 0.000 0.255 75 K C -0.851 175.776 176.600 0.044 0.000 1.235 75 K CA -0.037 56.275 56.287 0.042 0.000 1.250 75 K CB 0.111 32.627 32.500 0.026 0.000 1.382 75 K HN -0.009 nan 8.250 nan 0.000 0.421 76 D N 1.176 121.628 120.400 0.086 0.000 2.593 76 D HA 0.193 4.834 4.640 0.002 0.000 0.251 76 D C -0.797 175.563 176.300 0.100 0.000 1.140 76 D CA -0.308 53.732 54.000 0.067 0.000 0.855 76 D CB 1.348 42.261 40.800 0.189 0.000 1.267 76 D HN 0.024 nan 8.370 nan 0.000 0.532 77 E N 1.701 121.860 120.200 -0.068 0.000 2.212 77 E HA 0.455 4.806 4.350 0.002 0.000 0.268 77 E C -0.963 175.540 176.600 -0.161 0.000 0.902 77 E CA -0.814 55.605 56.400 0.030 0.000 0.779 77 E CB 2.055 31.773 29.700 0.029 0.000 1.172 77 E HN 0.375 nan 8.360 nan 0.000 0.409 78 Y N 0.071 120.538 120.300 0.277 0.000 2.499 78 Y HA 0.680 5.231 4.550 0.002 0.000 0.347 78 Y C -0.048 175.950 175.900 0.164 0.000 0.987 78 Y CA -0.699 57.508 58.100 0.179 0.000 1.044 78 Y CB 2.377 40.897 38.460 0.100 0.000 1.245 78 Y HN 0.609 nan 8.280 nan 0.000 0.461 79 A N 0.560 123.507 122.820 0.212 0.000 2.609 79 A HA 0.681 5.002 4.320 0.002 0.000 0.291 79 A C -1.900 175.722 177.584 0.064 0.000 1.096 79 A CA -0.733 51.386 52.037 0.137 0.000 0.684 79 A CB 1.183 20.239 19.000 0.092 0.000 1.282 79 A HN 0.823 nan 8.150 nan 0.000 0.412 80 c N 0.894 119.521 118.600 0.045 0.000 2.345 80 c HA 0.818 5.389 4.570 0.002 0.000 0.323 80 c C 0.065 174.150 174.090 -0.009 0.000 1.276 80 c CA -0.445 55.883 56.329 -0.002 0.000 1.543 80 c CB 0.195 42.702 42.510 -0.004 0.000 2.211 80 c HN 0.872 nan 8.230 nan 0.000 0.493 81 R N 4.617 125.092 120.500 -0.041 0.000 2.445 81 R HA 0.788 5.129 4.340 0.002 0.000 0.308 81 R C -1.739 174.522 176.300 -0.065 0.000 0.961 81 R CA -0.359 55.719 56.100 -0.037 0.000 0.862 81 R CB 1.472 31.752 30.300 -0.033 0.000 1.144 81 R HN 0.627 nan 8.270 nan 0.000 0.447 82 V N 4.621 124.516 119.914 -0.032 0.000 2.531 82 V HA 0.353 4.474 4.120 0.002 0.000 0.301 82 V C -0.628 175.475 176.094 0.016 0.000 1.034 82 V CA -0.966 61.319 62.300 -0.024 0.000 0.865 82 V CB 1.928 33.752 31.823 0.003 0.000 0.995 82 V HN 0.777 nan 8.190 nan 0.000 0.424 83 N N 3.321 122.031 118.700 0.017 0.000 2.408 83 N HA 0.487 5.228 4.740 0.002 0.000 0.280 83 N C -1.197 174.382 175.510 0.115 0.000 1.002 83 N CA -0.313 52.764 53.050 0.044 0.000 0.907 83 N CB 1.527 40.014 38.487 -0.000 0.000 1.161 83 N HN 0.828 nan 8.380 nan 0.000 0.488 84 H N 0.778 119.854 119.070 0.011 0.000 3.046 84 H HA 0.093 4.650 4.556 0.001 0.000 0.361 84 H C 0.908 176.251 175.328 0.025 0.000 1.235 84 H CA -0.481 55.584 56.048 0.029 0.000 1.146 84 H CB 1.838 31.647 29.762 0.079 0.000 1.859 84 H HN 0.230 nan 8.280 nan 0.000 0.548 85 V N 1.215 120.831 119.914 -0.497 0.000 2.720 85 V HA -0.173 3.947 4.120 0.002 0.000 0.256 85 V C 1.929 177.992 176.094 -0.052 0.000 1.082 85 V CA 2.267 64.413 62.300 -0.257 0.000 1.101 85 V CB -1.457 30.178 31.823 -0.313 0.000 0.693 85 V HN 0.807 nan 8.190 nan 0.000 0.479 86 T N -1.530 113.112 114.554 0.146 0.000 3.055 86 T HA 0.221 4.572 4.350 0.002 0.000 0.265 86 T C 0.648 175.436 174.700 0.147 0.000 1.111 86 T CA 0.293 62.518 62.100 0.207 0.000 1.118 86 T CB -0.548 68.522 68.868 0.337 0.000 0.909 86 T HN 0.462 nan 8.240 nan 0.000 0.501 87 L N 1.892 123.204 121.223 0.149 0.000 2.292 87 L HA 0.389 4.730 4.340 0.002 0.000 0.284 87 L C 1.274 178.176 176.870 0.053 0.000 1.065 87 L CA -0.685 54.214 54.840 0.097 0.000 0.806 87 L CB 1.620 43.744 42.059 0.108 0.000 1.175 87 L HN 0.067 nan 8.230 nan 0.000 0.431 88 S N 1.098 116.822 115.700 0.040 0.000 2.377 88 S HA -0.008 4.462 4.470 0.002 0.000 0.223 88 S C 0.442 175.053 174.600 0.019 0.000 1.030 88 S CA 0.789 59.002 58.200 0.023 0.000 0.970 88 S CB 0.016 63.227 63.200 0.020 0.000 0.830 88 S HN 0.620 nan 8.310 nan 0.000 0.473 89 Q N 0.982 120.797 119.800 0.025 0.000 2.377 89 Q HA 0.401 4.742 4.340 0.002 0.000 0.271 89 Q C -2.873 173.143 176.000 0.026 0.000 1.077 89 Q CA -2.524 53.291 55.803 0.020 0.000 0.820 89 Q CB 1.651 30.399 28.738 0.017 0.000 1.347 89 Q HN 0.115 nan 8.270 nan 0.000 0.444 90 P HA -0.019 nan 4.420 nan 0.000 0.267 90 P C -1.034 176.279 177.300 0.022 0.000 1.205 90 P CA 0.143 63.255 63.100 0.020 0.000 0.765 90 P CB 0.648 32.352 31.700 0.006 0.000 0.828 91 K N 3.610 124.028 120.400 0.028 0.000 2.258 91 K HA 0.393 4.714 4.320 0.002 0.000 0.284 91 K C -0.410 176.204 176.600 0.024 0.000 1.051 91 K CA -0.539 55.765 56.287 0.029 0.000 0.923 91 K CB 0.227 32.749 32.500 0.037 0.000 1.046 91 K HN 0.431 nan 8.250 nan 0.000 0.474 92 I N 4.646 125.232 120.570 0.027 0.000 2.362 92 I HA 0.225 4.396 4.170 0.002 0.000 0.289 92 I C -0.838 175.306 176.117 0.044 0.000 0.994 92 I CA -1.099 60.219 61.300 0.030 0.000 1.158 92 I CB 1.919 39.934 38.000 0.025 0.000 1.315 92 I HN 0.239 nan 8.210 nan 0.000 0.451 93 V N 6.742 126.690 119.914 0.056 0.000 2.384 93 V HA 0.332 4.453 4.120 0.002 0.000 0.287 93 V C 0.112 176.271 176.094 0.109 0.000 1.020 93 V CA -1.006 61.341 62.300 0.078 0.000 0.850 93 V CB 1.542 33.416 31.823 0.084 0.000 0.987 93 V HN 0.560 nan 8.190 nan 0.000 0.436 94 K N 3.080 123.547 120.400 0.113 0.000 2.270 94 K HA 0.146 4.467 4.320 0.002 0.000 0.276 94 K C -0.485 176.250 176.600 0.226 0.000 1.023 94 K CA -0.334 56.042 56.287 0.148 0.000 0.955 94 K CB 1.234 33.792 32.500 0.096 0.000 0.975 94 K HN 0.714 nan 8.250 nan 0.000 0.471 95 W N 4.967 126.320 121.300 0.089 0.000 2.287 95 W HA 0.079 4.740 4.660 0.002 0.000 0.313 95 W C -0.294 176.293 176.519 0.114 0.000 1.267 95 W CA -0.690 56.719 57.345 0.106 0.000 1.201 95 W CB 0.610 30.140 29.460 0.117 0.000 1.196 95 W HN 0.562 nan 8.180 nan 0.000 0.536 96 D N 6.521 126.703 120.400 -0.363 0.000 2.683 96 D HA 0.296 4.937 4.640 0.002 0.000 0.309 96 D C 0.000 175.965 176.300 -0.559 0.000 1.238 96 D CA -0.334 53.444 54.000 -0.371 0.000 0.936 96 D CB 0.281 41.012 40.800 -0.115 0.000 1.001 96 D HN 0.188 nan 8.370 nan 0.000 0.505 97 R N 0.000 119.902 120.500 -0.997 0.000 2.786 97 R HA 0.000 4.341 4.340 0.002 0.000 0.208 97 R CA 0.000 55.687 56.100 -0.688 0.000 0.921 97 R CB 0.000 30.000 30.300 -0.500 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535