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 2hql_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYLERKSEI WKTTIEIVKI FNPKNEIVID DATA SEQUENCE YKEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 5.729 126.949 121.223 -0.004 0.000 2.806 2 L HA 0.006 4.236 4.340 -0.184 0.000 0.282 2 L C -0.492 176.375 176.870 -0.006 0.000 1.166 2 L CA 1.477 56.315 54.840 -0.003 0.000 0.969 2 L CB -0.619 41.434 42.059 -0.011 0.000 1.304 2 L HN 0.660 nan 8.230 nan 0.000 0.474 3 N N 5.650 124.349 118.700 -0.003 0.000 2.827 3 N HA 0.338 4.968 4.740 -0.184 0.000 0.240 3 N C -1.376 174.119 175.510 -0.024 0.000 1.352 3 N CA -0.457 52.586 53.050 -0.012 0.000 0.760 3 N CB 0.694 39.172 38.487 -0.014 0.000 1.426 3 N HN 0.657 nan 8.380 nan 0.000 0.561 4 R N 1.029 121.522 120.500 -0.013 0.000 2.621 4 R HA 0.678 4.907 4.340 -0.184 0.000 0.284 4 R C -1.095 175.173 176.300 -0.052 0.000 0.998 4 R CA -0.885 55.184 56.100 -0.051 0.000 0.895 4 R CB 2.414 32.745 30.300 0.052 0.000 1.195 4 R HN 0.018 nan 8.270 nan 0.000 0.450 5 V N 3.074 122.851 119.914 -0.229 0.000 2.709 5 V HA 0.571 4.580 4.120 -0.184 0.000 0.308 5 V C -1.107 174.752 176.094 -0.391 0.000 1.062 5 V CA -0.835 61.369 62.300 -0.160 0.000 0.901 5 V CB 1.974 33.710 31.823 -0.145 0.000 1.003 5 V HN 0.567 nan 8.190 nan 0.000 0.425 6 F N 4.842 124.790 119.950 -0.005 0.000 2.507 6 F HA 0.839 5.254 4.527 -0.186 0.000 0.328 6 F C -0.411 175.382 175.800 -0.011 0.000 1.136 6 F CA -0.559 57.465 58.000 0.041 0.000 0.930 6 F CB 1.935 40.969 39.000 0.057 0.000 1.166 6 F HN 0.350 nan 8.300 nan 0.000 0.436 7 L N 2.720 124.010 121.223 0.112 0.000 2.540 7 L HA 0.610 4.839 4.340 -0.184 0.000 0.256 7 L C -1.480 175.409 176.870 0.033 0.000 1.001 7 L CA -0.364 54.482 54.840 0.010 0.000 0.843 7 L CB 2.472 44.445 42.059 -0.144 0.000 1.436 7 L HN 0.690 nan 8.230 nan 0.000 0.410 8 E N 1.600 121.809 120.200 0.016 0.000 2.331 8 E HA 0.764 5.003 4.350 -0.184 0.000 0.275 8 E C -1.373 175.241 176.600 0.023 0.000 0.895 8 E CA -0.358 56.061 56.400 0.031 0.000 0.753 8 E CB 2.258 31.986 29.700 0.047 0.000 1.216 8 E HN 0.921 nan 8.360 nan 0.000 0.434 9 G N 1.962 110.775 108.800 0.022 0.000 2.548 9 G HA2 0.300 4.149 3.960 -0.184 0.000 0.301 9 G HA3 0.300 4.149 3.960 -0.184 0.000 0.301 9 G C -1.605 173.298 174.900 0.005 0.000 1.349 9 G CA -0.736 44.372 45.100 0.014 0.000 0.792 9 G HN 0.523 nan 8.290 nan 0.000 0.481 10 E N 0.140 120.324 120.200 -0.027 0.000 2.174 10 E HA 0.493 4.732 4.350 -0.184 0.000 0.282 10 E C 0.201 176.788 176.600 -0.021 0.000 0.992 10 E CA -0.650 55.741 56.400 -0.015 0.000 0.803 10 E CB 0.709 30.385 29.700 -0.039 0.000 1.090 10 E HN 0.406 nan 8.360 nan 0.000 0.396 11 I N 5.232 125.819 120.570 0.027 0.000 2.742 11 I HA -0.062 3.998 4.170 -0.184 0.000 0.287 11 I C 1.037 177.165 176.117 0.019 0.000 1.186 11 I CA 0.289 61.607 61.300 0.031 0.000 1.417 11 I CB 0.539 38.588 38.000 0.082 0.000 1.377 11 I HN 0.689 nan 8.210 nan 0.000 0.556 12 E N 3.941 124.148 120.200 0.012 0.000 2.290 12 E HA 0.091 4.330 4.350 -0.184 0.000 0.197 12 E C 0.289 176.917 176.600 0.046 0.000 0.948 12 E CA 0.460 56.883 56.400 0.040 0.000 0.895 12 E CB 0.623 30.381 29.700 0.097 0.000 0.865 12 E HN 0.796 nan 8.360 nan 0.000 0.486 13 S N -0.553 115.160 115.700 0.021 0.000 2.643 13 S HA 0.552 4.911 4.470 -0.184 0.000 0.266 13 S C -0.826 173.729 174.600 -0.076 0.000 1.130 13 S CA -0.407 57.790 58.200 -0.005 0.000 0.817 13 S CB 1.685 64.886 63.200 0.001 0.000 1.107 13 S HN 0.112 nan 8.310 nan 0.000 0.471 14 S N -0.912 114.709 115.700 -0.132 0.000 2.611 14 S HA 0.852 5.211 4.470 -0.184 0.000 0.270 14 S C -0.646 173.730 174.600 -0.373 0.000 1.131 14 S CA -0.422 57.560 58.200 -0.363 0.000 0.826 14 S CB 0.593 63.498 63.200 -0.492 0.000 1.095 14 S HN 2.641 nan 8.310 nan 0.000 0.461 15 C N -1.360 117.551 119.300 -0.648 0.000 3.303 15 C HA 0.838 5.187 4.460 -0.184 0.000 0.340 15 C C -1.835 172.952 174.990 -0.339 0.000 1.274 15 C CA -0.981 57.850 59.018 -0.311 0.000 1.234 15 C CB -0.585 27.095 27.740 -0.100 0.000 1.532 15 C HN 1.035 nan 8.230 nan 0.000 0.483 16 W N 2.529 123.878 121.300 0.081 0.000 2.376 16 W HA 0.575 5.132 4.660 -0.172 0.000 0.322 16 W C 1.064 177.594 176.519 0.019 0.000 1.160 16 W CA 0.420 57.844 57.345 0.132 0.000 1.218 16 W CB 1.632 31.191 29.460 0.166 0.000 1.205 16 W HN 1.003 nan 8.180 nan 0.000 0.559 17 S N 0.452 116.317 115.700 0.274 0.000 2.617 17 S HA 0.095 4.454 4.470 -0.184 0.000 0.255 17 S C 0.857 175.538 174.600 0.136 0.000 1.318 17 S CA -0.634 57.638 58.200 0.121 0.000 0.978 17 S CB 0.467 63.705 63.200 0.064 0.000 0.961 17 S HN 0.366 nan 8.310 nan 0.000 0.582 18 V N 1.392 121.344 119.914 0.063 0.000 2.220 18 V HA -0.172 3.837 4.120 -0.184 0.000 0.246 18 V C 2.119 178.236 176.094 0.038 0.000 1.049 18 V CA 2.056 64.382 62.300 0.044 0.000 1.003 18 V CB -0.973 30.859 31.823 0.015 0.000 0.634 18 V HN 0.851 nan 8.190 nan 0.000 0.444 19 K N -0.345 120.075 120.400 0.033 0.000 2.504 19 K HA 0.138 4.347 4.320 -0.184 0.000 0.199 19 K C 0.419 177.035 176.600 0.026 0.000 1.028 19 K CA -0.086 56.212 56.287 0.018 0.000 1.164 19 K CB -0.084 32.425 32.500 0.015 0.000 0.877 19 K HN 0.383 nan 8.250 nan 0.000 0.508 20 K N -0.651 119.793 120.400 0.074 0.000 3.088 20 K HA -0.213 3.996 4.320 -0.184 0.000 0.273 20 K C 0.556 177.293 176.600 0.228 0.000 1.111 20 K CA 0.908 57.284 56.287 0.147 0.000 0.803 20 K CB -1.969 30.367 32.500 -0.273 0.000 1.226 20 K HN 0.275 nan 8.250 nan 0.000 0.485 21 T N -0.777 113.879 114.554 0.169 0.000 2.778 21 T HA -0.110 4.130 4.350 -0.184 0.000 0.269 21 T C 1.118 175.937 174.700 0.198 0.000 1.050 21 T CA 1.369 63.554 62.100 0.142 0.000 1.137 21 T CB 0.029 68.942 68.868 0.074 0.000 0.860 21 T HN 0.597 nan 8.240 nan 0.000 0.468 22 G N -0.396 108.554 108.800 0.250 0.000 2.684 22 G HA2 0.553 4.403 3.960 -0.184 0.000 0.290 22 G HA3 0.553 4.403 3.960 -0.184 0.000 0.290 22 G C -2.167 172.815 174.900 0.137 0.000 1.425 22 G CA -0.871 44.352 45.100 0.204 0.000 0.822 22 G HN 0.097 nan 8.290 nan 0.000 0.482 23 F N 0.541 120.280 119.950 -0.353 0.000 2.493 23 F HA 0.763 5.183 4.527 -0.178 0.000 0.329 23 F C -1.141 174.436 175.800 -0.371 0.000 1.126 23 F CA -1.292 56.232 58.000 -0.794 0.000 0.937 23 F CB 1.775 39.939 39.000 -1.393 0.000 1.146 23 F HN 0.241 nan 8.300 nan 0.000 0.442 24 L N 6.448 127.193 121.223 -0.798 0.000 2.307 24 L HA 0.672 4.902 4.340 -0.184 0.000 0.284 24 L C -0.758 175.698 176.870 -0.690 0.000 1.023 24 L CA -0.616 53.911 54.840 -0.521 0.000 0.810 24 L CB 1.714 43.592 42.059 -0.302 0.000 1.231 24 L HN 0.379 nan 8.230 nan 0.000 0.423 25 V N 1.499 121.180 119.914 -0.390 0.000 2.680 25 V HA 0.616 4.626 4.120 -0.184 0.000 0.309 25 V C -0.165 175.863 176.094 -0.109 0.000 1.052 25 V CA -0.572 61.561 62.300 -0.278 0.000 0.908 25 V CB 2.293 34.007 31.823 -0.181 0.000 1.001 25 V HN 0.739 nan 8.190 nan 0.000 0.431 26 T N 5.580 120.098 114.554 -0.060 0.000 2.786 26 T HA 0.601 4.840 4.350 -0.184 0.000 0.283 26 T C -0.537 174.182 174.700 0.032 0.000 0.992 26 T CA -0.240 61.877 62.100 0.028 0.000 0.954 26 T CB 0.654 69.563 68.868 0.067 0.000 0.934 26 T HN 0.276 nan 8.240 nan 0.000 0.440 27 I N 2.931 123.527 120.570 0.044 0.000 2.525 27 I HA 0.523 4.582 4.170 -0.184 0.000 0.301 27 I C 0.227 176.260 176.117 -0.141 0.000 0.992 27 I CA -1.097 60.198 61.300 -0.008 0.000 1.162 27 I CB 1.768 39.799 38.000 0.053 0.000 1.332 27 I HN 0.516 nan 8.210 nan 0.000 0.458 28 K N 4.558 124.791 120.400 -0.279 0.000 2.270 28 K HA 0.470 4.680 4.320 -0.184 0.000 0.255 28 K C -1.102 175.376 176.600 -0.202 0.000 0.936 28 K CA -0.525 55.441 56.287 -0.534 0.000 0.809 28 K CB 2.038 34.085 32.500 -0.756 0.000 1.131 28 K HN 0.706 nan 8.250 nan 0.000 0.427 29 Q N 4.714 124.445 119.800 -0.114 0.000 2.337 29 Q HA 0.295 4.524 4.340 -0.184 0.000 0.270 29 Q C -0.834 175.152 176.000 -0.024 0.000 1.043 29 Q CA -1.007 54.807 55.803 0.019 0.000 0.794 29 Q CB 1.379 30.244 28.738 0.211 0.000 1.281 29 Q HN 0.551 nan 8.270 nan 0.000 0.446 30 M N 2.475 122.051 119.600 -0.041 0.000 2.245 30 M HA 0.276 4.645 4.480 -0.184 0.000 0.344 30 M C -0.130 176.151 176.300 -0.031 0.000 1.170 30 M CA 0.422 55.672 55.300 -0.083 0.000 1.135 30 M CB 0.263 32.790 32.600 -0.120 0.000 1.574 30 M HN 0.558 nan 8.290 nan 0.000 0.452 31 R N 1.233 121.700 120.500 -0.056 0.000 2.771 31 R HA 0.737 4.967 4.340 -0.184 0.000 0.274 31 R C -1.946 174.311 176.300 -0.072 0.000 0.987 31 R CA -0.410 55.722 56.100 0.053 0.000 0.908 31 R CB 1.386 31.800 30.300 0.190 0.000 1.213 31 R HN 0.423 nan 8.270 nan 0.000 0.468 32 F N 2.083 122.141 119.950 0.181 0.000 2.541 32 F HA 0.601 5.027 4.527 -0.168 0.000 0.331 32 F C -0.781 175.154 175.800 0.225 0.000 1.057 32 F CA -0.573 57.532 58.000 0.175 0.000 0.975 32 F CB 1.788 40.846 39.000 0.097 0.000 1.246 32 F HN 0.432 nan 8.300 nan 0.000 0.484 33 F N 1.903 122.022 119.950 0.282 0.000 3.228 33 F HA 0.505 4.921 4.527 -0.185 0.000 0.390 33 F C 0.097 175.979 175.800 0.136 0.000 1.235 33 F CA 0.090 58.172 58.000 0.136 0.000 1.236 33 F CB 0.449 39.467 39.000 0.030 0.000 1.855 33 F HN 0.712 nan 8.300 nan 0.000 0.647 34 G N 4.911 113.564 108.800 -0.245 0.000 2.557 34 G HA2 -0.370 3.480 3.960 -0.184 0.000 0.292 34 G HA3 -0.370 3.480 3.960 -0.184 0.000 0.292 34 G C 0.832 175.749 174.900 0.029 0.000 1.162 34 G CA 0.524 45.514 45.100 -0.183 0.000 0.964 34 G HN 0.878 nan 8.290 nan 0.000 0.541 35 E N 0.758 121.016 120.200 0.096 0.000 2.481 35 E HA 0.246 4.486 4.350 -0.184 0.000 0.198 35 E C 0.699 177.476 176.600 0.295 0.000 1.027 35 E CA -0.433 56.060 56.400 0.156 0.000 0.900 35 E CB 0.286 30.040 29.700 0.091 0.000 0.993 35 E HN 0.356 nan 8.360 nan 0.000 0.482 36 R N 1.625 122.320 120.500 0.325 0.000 2.340 36 R HA 0.317 4.546 4.340 -0.184 0.000 0.300 36 R C -0.316 176.157 176.300 0.287 0.000 1.069 36 R CA -0.456 55.825 56.100 0.302 0.000 0.984 36 R CB 1.247 31.727 30.300 0.301 0.000 1.003 36 R HN 0.230 nan 8.270 nan 0.000 0.459 37 L N 4.312 125.604 121.223 0.115 0.000 2.264 37 L HA 0.355 4.584 4.340 -0.184 0.000 0.289 37 L C -0.648 176.214 176.870 -0.014 0.000 1.044 37 L CA -0.242 54.471 54.840 -0.212 0.000 0.807 37 L CB 0.517 42.426 42.059 -0.249 0.000 1.192 37 L HN 0.475 nan 8.230 nan 0.000 0.425 38 F N 3.126 122.962 119.950 -0.189 0.000 3.064 38 F HA 0.606 5.045 4.527 -0.146 0.000 0.353 38 F C -0.082 175.667 175.800 -0.084 0.000 1.393 38 F CA -0.212 57.738 58.000 -0.083 0.000 1.080 38 F CB 1.994 40.980 39.000 -0.024 0.000 1.619 38 F HN 0.331 nan 8.300 nan 0.000 0.465 39 T N 0.347 114.664 114.554 -0.394 0.000 2.894 39 T HA 0.408 4.648 4.350 -0.184 0.000 0.309 39 T C -2.277 172.488 174.700 0.108 0.000 1.208 39 T CA -0.628 61.351 62.100 -0.202 0.000 1.016 39 T CB 1.269 69.929 68.868 -0.346 0.000 1.192 39 T HN 0.427 nan 8.240 nan 0.000 0.491 40 D N 1.840 122.242 120.400 0.003 0.000 2.498 40 D HA 0.455 4.985 4.640 -0.184 0.000 0.247 40 D C -1.262 174.864 176.300 -0.290 0.000 1.070 40 D CA 0.021 53.980 54.000 -0.069 0.000 0.842 40 D CB 1.369 42.115 40.800 -0.090 0.000 1.361 40 D HN 0.495 nan 8.370 nan 0.000 0.484 41 Y N 1.303 121.322 120.300 -0.468 0.000 2.393 41 Y HA 0.433 4.960 4.550 -0.039 0.000 0.341 41 Y C -0.520 175.036 175.900 -0.573 0.000 0.988 41 Y CA -0.799 57.078 58.100 -0.372 0.000 1.078 41 Y CB 1.428 39.779 38.460 -0.181 0.000 1.203 41 Y HN 0.257 nan 8.280 nan 0.000 0.453 42 Y N 0.852 121.226 120.300 0.122 0.000 2.536 42 Y HA 0.649 5.086 4.550 -0.188 0.000 0.347 42 Y C -0.827 175.115 175.900 0.070 0.000 1.000 42 Y CA -1.411 56.739 58.100 0.082 0.000 1.051 42 Y CB 1.724 40.206 38.460 0.038 0.000 1.259 42 Y HN 0.172 nan 8.280 nan 0.000 0.468 43 V N 4.671 124.727 119.914 0.237 0.000 2.448 43 V HA 0.546 4.555 4.120 -0.184 0.000 0.295 43 V C -0.229 175.950 176.094 0.142 0.000 1.025 43 V CA -0.705 61.684 62.300 0.150 0.000 0.859 43 V CB 1.112 33.018 31.823 0.139 0.000 0.988 43 V HN 0.651 nan 8.190 nan 0.000 0.431 44 I N 3.228 123.842 120.570 0.075 0.000 2.957 44 I HA 0.943 5.002 4.170 -0.184 0.000 0.310 44 I C -0.890 175.258 176.117 0.051 0.000 1.063 44 I CA -0.943 60.369 61.300 0.020 0.000 1.033 44 I CB 2.417 40.379 38.000 -0.064 0.000 1.230 44 I HN 0.703 nan 8.210 nan 0.000 0.447 45 Y N 2.058 122.303 120.300 -0.092 0.000 2.705 45 Y HA 0.953 5.389 4.550 -0.190 0.000 0.332 45 Y C -1.242 174.610 175.900 -0.081 0.000 1.221 45 Y CA -1.047 56.984 58.100 -0.114 0.000 1.059 45 Y CB 1.067 39.463 38.460 -0.107 0.000 1.298 45 Y HN 0.973 nan 8.280 nan 0.000 0.459 46 A N 1.513 124.401 122.820 0.112 0.000 2.612 46 A HA 0.676 4.885 4.320 -0.184 0.000 0.293 46 A C -1.906 175.769 177.584 0.151 0.000 1.075 46 A CA -1.022 51.035 52.037 0.033 0.000 0.680 46 A CB 1.603 20.586 19.000 -0.027 0.000 1.279 46 A HN 0.777 nan 8.150 nan 0.000 0.411 47 N N -0.354 118.422 118.700 0.127 0.000 2.453 47 N HA 0.660 5.290 4.740 -0.184 0.000 0.290 47 N C 0.746 176.341 175.510 0.140 0.000 1.250 47 N CA 0.464 53.606 53.050 0.153 0.000 0.815 47 N CB 1.931 40.511 38.487 0.155 0.000 1.381 47 N HN 1.630 nan 8.380 nan 0.000 0.510 48 G N 0.865 109.770 108.800 0.175 0.000 2.634 48 G HA2 -0.374 3.476 3.960 -0.184 0.000 0.309 48 G HA3 -0.374 3.476 3.960 -0.184 0.000 0.309 48 G C 0.812 175.876 174.900 0.274 0.000 1.265 48 G CA 0.691 45.909 45.100 0.198 0.000 0.998 48 G HN 0.639 nan 8.290 nan 0.000 0.551 49 Q N -0.901 119.023 119.800 0.206 0.000 2.061 49 Q HA -0.101 4.128 4.340 -0.184 0.000 0.204 49 Q C 2.785 178.913 176.000 0.214 0.000 0.984 49 Q CA 1.736 57.668 55.803 0.216 0.000 0.846 49 Q CB -0.237 28.568 28.738 0.112 0.000 0.902 49 Q HN 0.485 nan 8.270 nan 0.000 0.421 50 L N 0.647 121.945 121.223 0.125 0.000 2.349 50 L HA -0.119 4.110 4.340 -0.184 0.000 0.220 50 L C 1.987 178.893 176.870 0.059 0.000 1.130 50 L CA 1.607 56.489 54.840 0.071 0.000 0.791 50 L CB -0.635 41.432 42.059 0.013 0.000 0.918 50 L HN 0.122 nan 8.230 nan 0.000 0.444 51 A N -1.746 121.122 122.820 0.080 0.000 1.929 51 A HA -0.177 4.032 4.320 -0.184 0.000 0.216 51 A C 1.984 179.469 177.584 -0.164 0.000 1.176 51 A CA 1.368 53.379 52.037 -0.043 0.000 0.628 51 A CB -0.779 18.222 19.000 0.002 0.000 0.816 51 A HN 0.483 nan 8.150 nan 0.000 0.444 52 Y N 0.370 120.751 120.300 0.134 0.000 2.395 52 Y HA -0.051 4.390 4.550 -0.181 0.000 0.293 52 Y C 2.367 178.278 175.900 0.017 0.000 1.123 52 Y CA 1.352 59.512 58.100 0.101 0.000 1.227 52 Y CB -0.126 38.400 38.460 0.109 0.000 1.012 52 Y HN 0.438 nan 8.280 nan 0.000 0.552 53 E N -0.457 119.838 120.200 0.159 0.000 2.072 53 E HA -0.176 4.063 4.350 -0.184 0.000 0.190 53 E C 1.956 178.615 176.600 0.097 0.000 0.982 53 E CA 0.922 57.394 56.400 0.119 0.000 0.803 53 E CB -0.282 29.475 29.700 0.095 0.000 0.755 53 E HN 0.244 nan 8.360 nan 0.000 0.453 54 L N 1.895 123.139 121.223 0.035 0.000 1.989 54 L HA -0.222 4.007 4.340 -0.184 0.000 0.211 54 L C 2.301 179.198 176.870 0.045 0.000 1.071 54 L CA 1.999 56.867 54.840 0.047 0.000 0.749 54 L CB -0.500 41.605 42.059 0.076 0.000 0.890 54 L HN 0.100 nan 8.230 nan 0.000 0.431 55 E N -0.765 119.257 120.200 -0.297 0.000 2.153 55 E HA -0.261 3.979 4.350 -0.184 0.000 0.194 55 E C 2.066 178.630 176.600 -0.060 0.000 0.988 55 E CA 1.337 57.443 56.400 -0.490 0.000 0.811 55 E CB 0.015 29.145 29.700 -0.951 0.000 0.746 55 E HN 0.546 nan 8.360 nan 0.000 0.466 56 K N -0.350 120.063 120.400 0.021 0.000 2.031 56 K HA -0.142 4.067 4.320 -0.184 0.000 0.205 56 K C 2.417 179.075 176.600 0.097 0.000 1.049 56 K CA 1.164 57.487 56.287 0.060 0.000 0.939 56 K CB -0.396 32.147 32.500 0.072 0.000 0.717 56 K HN 0.221 nan 8.250 nan 0.000 0.438 57 H N 1.066 120.180 119.070 0.073 0.000 2.457 57 H HA -0.073 4.370 4.556 -0.190 0.000 0.297 57 H C 1.470 176.893 175.328 0.159 0.000 1.092 57 H CA 1.440 57.593 56.048 0.174 0.000 1.309 57 H CB 0.153 30.050 29.762 0.225 0.000 1.382 57 H HN 0.045 nan 8.280 nan 0.000 0.535 58 T N 0.493 115.250 114.554 0.339 0.000 2.857 58 T HA -0.030 4.210 4.350 -0.184 0.000 0.266 58 T C 1.619 176.410 174.700 0.151 0.000 1.048 58 T CA 0.878 63.144 62.100 0.276 0.000 1.139 58 T CB 0.084 69.119 68.868 0.278 0.000 0.874 58 T HN 0.355 nan 8.240 nan 0.000 0.455 59 K N 0.662 121.111 120.400 0.081 0.000 2.551 59 K HA 0.180 4.389 4.320 -0.184 0.000 0.204 59 K C 1.597 178.160 176.600 -0.062 0.000 1.033 59 K CA 0.235 56.538 56.287 0.026 0.000 1.187 59 K CB 0.294 32.812 32.500 0.029 0.000 0.900 59 K HN 0.168 nan 8.250 nan 0.000 0.499 60 K N -0.470 119.843 120.400 -0.145 0.000 2.603 60 K HA 0.100 4.309 4.320 -0.184 0.000 0.205 60 K C -0.647 175.658 176.600 -0.492 0.000 1.500 60 K CA 0.068 56.115 56.287 -0.399 0.000 1.059 60 K CB 0.687 32.790 32.500 -0.662 0.000 1.416 60 K HN -0.085 nan 8.250 nan 0.000 0.562 61 Y N 0.614 120.860 120.300 -0.090 0.000 2.598 61 Y HA 0.376 4.811 4.550 -0.192 0.000 0.340 61 Y C 0.794 176.724 175.900 0.048 0.000 1.038 61 Y CA -0.936 57.120 58.100 -0.074 0.000 1.100 61 Y CB 1.794 40.100 38.460 -0.256 0.000 1.281 61 Y HN -0.258 nan 8.280 nan 0.000 0.488 62 K N -0.243 120.298 120.400 0.236 0.000 2.214 62 K HA 0.084 4.294 4.320 -0.184 0.000 0.201 62 K C 0.501 177.195 176.600 0.158 0.000 1.049 62 K CA 0.980 57.360 56.287 0.156 0.000 0.978 62 K CB 0.260 32.819 32.500 0.098 0.000 0.842 62 K HN 0.777 nan 8.250 nan 0.000 0.474 63 T N -1.181 113.472 114.554 0.165 0.000 2.936 63 T HA 0.641 4.880 4.350 -0.184 0.000 0.282 63 T C -0.302 174.525 174.700 0.212 0.000 1.003 63 T CA -0.798 61.378 62.100 0.127 0.000 1.005 63 T CB 1.587 70.496 68.868 0.068 0.000 1.097 63 T HN 0.108 nan 8.240 nan 0.000 0.532 64 I N 0.074 120.710 120.570 0.111 0.000 2.787 64 I HA 0.500 4.560 4.170 -0.184 0.000 0.294 64 I C -1.479 174.648 176.117 0.016 0.000 1.365 64 I CA -0.485 60.837 61.300 0.036 0.000 1.029 64 I CB 2.187 40.051 38.000 -0.226 0.000 1.313 64 I HN 0.825 nan 8.210 nan 0.000 0.431 65 S N 7.024 122.761 115.700 0.062 0.000 2.513 65 S HA 0.810 5.170 4.470 -0.184 0.000 0.299 65 S C -0.636 174.079 174.600 0.190 0.000 1.087 65 S CA -0.562 57.738 58.200 0.166 0.000 1.012 65 S CB 1.789 65.143 63.200 0.256 0.000 1.044 65 S HN 0.585 nan 8.310 nan 0.000 0.485 66 I N -1.117 119.545 120.570 0.154 0.000 3.354 66 I HA 0.726 4.785 4.170 -0.184 0.000 0.316 66 I C -1.269 174.829 176.117 -0.032 0.000 1.182 66 I CA -0.878 60.347 61.300 -0.125 0.000 0.942 66 I CB 1.936 39.801 38.000 -0.226 0.000 1.299 66 I HN 0.431 nan 8.210 nan 0.000 0.473 67 E N 0.804 120.784 120.200 -0.366 0.000 2.224 67 E HA 0.695 4.934 4.350 -0.184 0.000 0.265 67 E C -1.167 175.165 176.600 -0.447 0.000 0.878 67 E CA -0.550 55.542 56.400 -0.513 0.000 0.759 67 E CB 2.274 31.713 29.700 -0.435 0.000 1.164 67 E HN 0.998 nan 8.360 nan 0.000 0.414 68 G N 2.876 111.408 108.800 -0.447 0.000 2.749 68 G HA2 0.560 4.410 3.960 -0.184 0.000 0.300 68 G HA3 0.560 4.410 3.960 -0.184 0.000 0.300 68 G C -1.224 173.523 174.900 -0.256 0.000 1.352 68 G CA -0.657 44.253 45.100 -0.318 0.000 0.789 68 G HN 0.441 nan 8.290 nan 0.000 0.509 69 I N 0.522 120.974 120.570 -0.196 0.000 2.418 69 I HA 0.309 4.369 4.170 -0.184 0.000 0.287 69 I C -0.785 175.284 176.117 -0.080 0.000 1.008 69 I CA -0.760 60.467 61.300 -0.122 0.000 1.104 69 I CB 2.006 39.953 38.000 -0.089 0.000 1.264 69 I HN 0.214 nan 8.210 nan 0.000 0.438 70 L N 7.873 129.069 121.223 -0.046 0.000 2.433 70 L HA 0.287 4.516 4.340 -0.184 0.000 0.275 70 L C 0.074 176.971 176.870 0.044 0.000 1.128 70 L CA 0.603 55.443 54.840 -0.001 0.000 0.875 70 L CB -0.406 41.653 42.059 0.000 0.000 1.171 70 L HN 0.505 nan 8.230 nan 0.000 0.463 71 R N 2.561 123.120 120.500 0.099 0.000 2.939 71 R HA 0.826 5.056 4.340 -0.184 0.000 0.254 71 R C -0.459 175.955 176.300 0.191 0.000 1.123 71 R CA -0.530 55.662 56.100 0.153 0.000 1.020 71 R CB 1.535 31.969 30.300 0.224 0.000 1.206 71 R HN 0.687 nan 8.270 nan 0.000 0.491 72 T N -2.202 112.492 114.554 0.234 0.000 2.821 72 T HA 0.680 4.920 4.350 -0.184 0.000 0.306 72 T C -1.210 173.711 174.700 0.368 0.000 1.313 72 T CA -0.867 61.395 62.100 0.271 0.000 1.012 72 T CB 1.534 70.570 68.868 0.280 0.000 1.298 72 T HN 0.586 nan 8.240 nan 0.000 0.502 73 Y N 0.198 120.604 120.300 0.176 0.000 2.615 73 Y HA 0.839 5.275 4.550 -0.189 0.000 0.341 73 Y C -1.584 174.208 175.900 -0.181 0.000 1.089 73 Y CA -1.929 56.193 58.100 0.036 0.000 1.049 73 Y CB 1.013 39.454 38.460 -0.031 0.000 1.296 73 Y HN 0.776 nan 8.280 nan 0.000 0.470 74 L N 2.347 123.317 121.223 -0.421 0.000 2.305 74 L HA 0.463 4.692 4.340 -0.184 0.000 0.281 74 L C -0.234 176.376 176.870 -0.433 0.000 1.085 74 L CA -0.223 54.107 54.840 -0.850 0.000 0.813 74 L CB 1.126 42.516 42.059 -1.116 0.000 1.157 74 L HN 0.808 nan 8.230 nan 0.000 0.436 75 E N 3.507 123.423 120.200 -0.473 0.000 1.998 75 E HA 0.208 4.448 4.350 -0.184 0.000 0.257 75 E C 0.738 177.204 176.600 -0.222 0.000 1.038 75 E CA 0.075 56.324 56.400 -0.251 0.000 0.869 75 E CB 0.204 29.762 29.700 -0.237 0.000 1.135 75 E HN 0.571 nan 8.360 nan 0.000 0.430 76 R N 2.133 122.527 120.500 -0.177 0.000 2.226 76 R HA -0.182 4.047 4.340 -0.184 0.000 0.246 76 R C 1.195 177.436 176.300 -0.098 0.000 1.161 76 R CA 1.030 57.044 56.100 -0.143 0.000 0.997 76 R CB -0.046 30.195 30.300 -0.098 0.000 0.870 76 R HN 0.311 nan 8.270 nan 0.000 0.465 77 K N 0.562 120.912 120.400 -0.083 0.000 2.015 77 K HA -0.013 4.197 4.320 -0.184 0.000 0.215 77 K C 2.047 178.611 176.600 -0.059 0.000 1.027 77 K CA 1.493 57.745 56.287 -0.058 0.000 0.960 77 K CB -0.959 31.513 32.500 -0.047 0.000 0.798 77 K HN 0.142 nan 8.250 nan 0.000 0.447 78 S N 1.770 117.434 115.700 -0.060 0.000 2.559 78 S HA -0.128 4.231 4.470 -0.184 0.000 0.250 78 S C 0.352 174.920 174.600 -0.054 0.000 0.977 78 S CA 0.885 59.055 58.200 -0.050 0.000 0.958 78 S CB -0.397 62.773 63.200 -0.050 0.000 0.751 78 S HN 0.275 nan 8.310 nan 0.000 0.534 79 E N -0.286 119.861 120.200 -0.089 0.000 2.722 79 E HA -0.183 4.057 4.350 -0.184 0.000 0.265 79 E C -0.468 176.081 176.600 -0.086 0.000 1.081 79 E CA 0.702 57.042 56.400 -0.101 0.000 0.781 79 E CB -1.912 27.775 29.700 -0.020 0.000 1.372 79 E HN 0.739 nan 8.360 nan 0.000 0.423 80 I N 0.178 120.676 120.570 -0.119 0.000 2.396 80 I HA 0.135 4.194 4.170 -0.184 0.000 0.292 80 I C 0.523 176.532 176.117 -0.179 0.000 0.999 80 I CA -0.551 60.718 61.300 -0.051 0.000 1.310 80 I CB 0.564 38.535 38.000 -0.049 0.000 1.404 80 I HN -0.073 nan 8.210 nan 0.000 0.496 81 W N 7.021 128.249 121.300 -0.120 0.000 2.416 81 W HA 0.283 4.832 4.660 -0.187 0.000 0.318 81 W C 0.268 176.659 176.519 -0.213 0.000 1.150 81 W CA -0.584 56.664 57.345 -0.162 0.000 1.392 81 W CB 0.221 29.630 29.460 -0.086 0.000 1.311 81 W HN 0.197 nan 8.180 nan 0.000 0.436 82 K N 2.158 122.370 120.400 -0.313 0.000 2.258 82 K HA 0.335 4.544 4.320 -0.184 0.000 0.264 82 K C 0.140 176.672 176.600 -0.114 0.000 1.007 82 K CA -0.200 55.894 56.287 -0.321 0.000 0.941 82 K CB 0.817 32.890 32.500 -0.713 0.000 0.966 82 K HN 0.207 nan 8.250 nan 0.000 0.480 83 T N 1.617 116.188 114.554 0.029 0.000 2.824 83 T HA 0.410 4.649 4.350 -0.184 0.000 0.280 83 T C -0.128 174.690 174.700 0.197 0.000 0.995 83 T CA -0.618 61.560 62.100 0.129 0.000 1.009 83 T CB 1.229 70.177 68.868 0.134 0.000 0.955 83 T HN 0.682 nan 8.240 nan 0.000 0.452 84 T N -0.057 114.635 114.554 0.231 0.000 2.903 84 T HA 0.738 4.978 4.350 -0.184 0.000 0.299 84 T C -1.032 173.784 174.700 0.193 0.000 1.093 84 T CA -0.847 61.412 62.100 0.265 0.000 1.002 84 T CB 0.889 69.984 68.868 0.379 0.000 1.127 84 T HN 0.251 nan 8.240 nan 0.000 0.488 85 I N 1.688 122.317 120.570 0.098 0.000 2.362 85 I HA 0.369 4.429 4.170 -0.184 0.000 0.289 85 I C 0.378 176.284 176.117 -0.351 0.000 0.994 85 I CA -0.558 60.696 61.300 -0.077 0.000 1.158 85 I CB 1.620 39.551 38.000 -0.115 0.000 1.315 85 I HN 0.776 nan 8.210 nan 0.000 0.451 86 E N 6.811 126.736 120.200 -0.460 0.000 2.070 86 E HA 0.257 4.497 4.350 -0.184 0.000 0.282 86 E C -0.410 175.879 176.600 -0.518 0.000 1.104 86 E CA -0.427 55.459 56.400 -0.856 0.000 0.876 86 E CB 0.535 29.981 29.700 -0.423 0.000 1.055 86 E HN 0.501 nan 8.360 nan 0.000 0.401 87 I N 4.852 125.105 120.570 -0.528 0.000 2.598 87 I HA -0.106 3.954 4.170 -0.184 0.000 0.284 87 I C 1.000 176.955 176.117 -0.270 0.000 1.140 87 I CA -0.054 61.041 61.300 -0.341 0.000 1.420 87 I CB 1.028 38.858 38.000 -0.282 0.000 1.387 87 I HN 0.512 nan 8.210 nan 0.000 0.553 88 V N 5.423 125.182 119.914 -0.258 0.000 3.048 88 V HA 0.142 4.151 4.120 -0.184 0.000 0.241 88 V C 0.452 176.415 176.094 -0.219 0.000 1.129 88 V CA 0.663 62.840 62.300 -0.205 0.000 1.128 88 V CB 0.164 31.871 31.823 -0.193 0.000 0.849 88 V HN 0.697 nan 8.190 nan 0.000 0.475 89 K N 0.159 120.367 120.400 -0.320 0.000 2.525 89 K HA 0.547 4.756 4.320 -0.184 0.000 0.254 89 K C -1.779 174.455 176.600 -0.610 0.000 0.934 89 K CA -0.548 55.491 56.287 -0.413 0.000 0.802 89 K CB 2.301 34.538 32.500 -0.438 0.000 1.295 89 K HN 0.089 nan 8.250 nan 0.000 0.433 90 I N 4.335 124.620 120.570 -0.475 0.000 2.412 90 I HA 0.373 4.433 4.170 -0.184 0.000 0.296 90 I C -0.630 175.258 176.117 -0.382 0.000 0.987 90 I CA -0.848 60.208 61.300 -0.407 0.000 1.180 90 I CB 0.861 38.756 38.000 -0.176 0.000 1.340 90 I HN 0.429 nan 8.210 nan 0.000 0.455 91 F N 2.953 122.908 119.950 0.008 0.000 2.450 91 F HA 0.302 4.716 4.527 -0.189 0.000 0.328 91 F C 0.635 176.453 175.800 0.029 0.000 1.068 91 F CA -0.979 57.036 58.000 0.026 0.000 1.007 91 F CB 0.520 39.534 39.000 0.024 0.000 1.251 91 F HN 0.397 nan 8.300 nan 0.000 0.492 92 N N 3.607 122.445 118.700 0.231 0.000 2.452 92 N HA 0.144 4.773 4.740 -0.184 0.000 0.266 92 N C -1.825 173.682 175.510 -0.004 0.000 1.175 92 N CA -1.845 51.252 53.050 0.079 0.000 0.945 92 N CB 0.669 39.199 38.487 0.072 0.000 1.063 92 N HN 0.179 nan 8.380 nan 0.000 0.472 93 P HA -0.123 nan 4.420 nan 0.000 0.234 93 P C -0.219 177.004 177.300 -0.127 0.000 1.162 93 P CA 1.161 64.130 63.100 -0.219 0.000 0.759 93 P CB 0.141 31.477 31.700 -0.607 0.000 0.813 94 K N -1.413 118.940 120.400 -0.077 0.000 2.374 94 K HA 0.146 4.355 4.320 -0.184 0.000 0.202 94 K C 0.340 176.927 176.600 -0.023 0.000 1.040 94 K CA -0.210 56.056 56.287 -0.035 0.000 1.085 94 K CB 0.355 32.848 32.500 -0.012 0.000 0.873 94 K HN 0.063 nan 8.250 nan 0.000 0.539 95 N N 2.219 120.906 118.700 -0.023 0.000 2.430 95 N HA 0.041 4.670 4.740 -0.184 0.000 0.292 95 N C -1.049 174.416 175.510 -0.074 0.000 1.051 95 N CA -0.209 52.819 53.050 -0.036 0.000 0.917 95 N CB 1.562 40.036 38.487 -0.022 0.000 1.164 95 N HN 0.137 nan 8.380 nan 0.000 0.484 96 E N 3.335 123.487 120.200 -0.081 0.000 2.180 96 E HA 0.181 4.421 4.350 -0.184 0.000 0.283 96 E C 0.058 176.561 176.600 -0.162 0.000 1.061 96 E CA -0.371 55.969 56.400 -0.100 0.000 0.861 96 E CB 0.517 30.173 29.700 -0.073 0.000 1.056 96 E HN 0.440 nan 8.360 nan 0.000 0.407 97 I N 3.174 123.609 120.570 -0.225 0.000 3.337 97 I HA 0.242 4.301 4.170 -0.184 0.000 0.246 97 I C 0.068 176.045 176.117 -0.234 0.000 1.235 97 I CA -0.470 60.630 61.300 -0.332 0.000 0.805 97 I CB 0.917 38.636 38.000 -0.468 0.000 1.684 97 I HN 0.406 nan 8.210 nan 0.000 0.868 98 V N 3.036 122.792 119.914 -0.263 0.000 3.069 98 V HA 0.188 4.198 4.120 -0.184 0.000 0.242 98 V C -1.448 174.495 176.094 -0.253 0.000 1.740 98 V CA -0.573 61.602 62.300 -0.208 0.000 0.854 98 V CB 0.604 32.335 31.823 -0.153 0.000 1.173 98 V HN 0.410 nan 8.190 nan 0.000 0.504 99 I N 4.717 125.116 120.570 -0.286 0.000 2.676 99 I HA 0.866 4.925 4.170 -0.184 0.000 0.309 99 I C 0.066 176.075 176.117 -0.179 0.000 0.990 99 I CA -0.006 61.093 61.300 -0.336 0.000 1.168 99 I CB 1.723 39.400 38.000 -0.539 0.000 1.343 99 I HN 0.768 nan 8.210 nan 0.000 0.482 100 D N 1.392 121.716 120.400 -0.126 0.000 2.755 100 D HA 0.420 4.950 4.640 -0.184 0.000 0.277 100 D C -1.720 174.593 176.300 0.022 0.000 1.261 100 D CA -0.107 53.843 54.000 -0.084 0.000 0.759 100 D CB 1.948 42.647 40.800 -0.168 0.000 1.279 100 D HN 0.416 nan 8.370 nan 0.000 0.420 101 Y N -1.270 119.002 120.300 -0.047 0.000 2.677 101 Y HA 0.744 5.183 4.550 -0.185 0.000 0.334 101 Y C -0.417 175.473 175.900 -0.016 0.000 1.154 101 Y CA -0.866 57.220 58.100 -0.023 0.000 1.070 101 Y CB 0.926 39.379 38.460 -0.012 0.000 1.294 101 Y HN -0.027 nan 8.280 nan 0.000 0.475 102 K N -0.143 120.357 120.400 0.167 0.000 2.307 102 K HA 0.467 4.676 4.320 -0.184 0.000 0.239 102 K C -0.901 175.822 176.600 0.205 0.000 1.083 102 K CA -0.915 55.425 56.287 0.087 0.000 0.913 102 K CB 1.088 33.620 32.500 0.053 0.000 1.322 102 K HN 0.824 nan 8.250 nan 0.000 0.514 103 E N 1.201 121.471 120.200 0.118 0.000 3.990 103 E HA 0.181 4.420 4.350 -0.184 0.000 0.246 103 E C -0.215 176.423 176.600 0.063 0.000 1.179 103 E CA -0.175 56.295 56.400 0.116 0.000 1.287 103 E CB 0.131 29.907 29.700 0.126 0.000 1.241 103 E HN 0.366 nan 8.360 nan 0.000 0.406 104 I N 0.000 120.601 120.570 0.052 0.000 2.984 104 I HA 0.000 4.059 4.170 -0.184 0.000 0.288 104 I CA 0.000 61.320 61.300 0.034 0.000 1.566 104 I CB 0.000 38.018 38.000 0.030 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494