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 3l9r_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQRPPKIQVY SRHPPEDGKP NYLNcYVYGF HPPQIEIDLL KNGEKIKSEQ DATA SEQUENCE SDLSFSKDWS FYLLSHAEFT PNSKDQYScR VKHVTLEQPR IVKWDRDL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.167 176.117 0.084 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.022 0.000 1.566 1 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 2 Q N 5.545 125.410 119.800 0.108 0.000 2.307 2 Q HA 0.700 5.040 4.340 -0.001 0.000 0.262 2 Q C -1.130 174.971 176.000 0.168 0.000 0.961 2 Q CA -0.786 55.127 55.803 0.182 0.000 0.882 2 Q CB 1.917 30.743 28.738 0.147 0.000 1.264 2 Q HN 0.400 nan 8.270 nan 0.000 0.446 3 R N 2.955 123.600 120.500 0.242 0.000 2.502 3 R HA 0.432 4.771 4.340 -0.001 0.000 0.300 3 R C -2.583 173.832 176.300 0.191 0.000 0.984 3 R CA -1.876 54.334 56.100 0.183 0.000 0.882 3 R CB 1.837 32.234 30.300 0.163 0.000 1.180 3 R HN 0.396 nan 8.270 nan 0.000 0.444 4 P HA 0.168 nan 4.420 nan 0.000 0.276 4 P C -2.574 174.709 177.300 -0.028 0.000 1.244 4 P CA -1.670 61.459 63.100 0.048 0.000 0.801 4 P CB 0.343 32.068 31.700 0.040 0.000 1.006 5 P HA 0.223 nan 4.420 nan 0.000 0.275 5 P C -0.545 176.631 177.300 -0.206 0.000 1.228 5 P CA -0.008 62.994 63.100 -0.163 0.000 0.786 5 P CB 0.768 32.252 31.700 -0.359 0.000 0.927 6 K N 2.259 122.430 120.400 -0.381 0.000 2.130 6 K HA 0.594 4.914 4.320 -0.001 0.000 0.268 6 K C -0.168 176.198 176.600 -0.389 0.000 0.983 6 K CA -0.595 55.391 56.287 -0.502 0.000 0.893 6 K CB 0.958 32.903 32.500 -0.924 0.000 1.066 6 K HN 0.410 nan 8.250 nan 0.000 0.450 7 I N 2.196 122.693 120.570 -0.121 0.000 2.498 7 I HA 0.237 4.407 4.170 -0.001 0.000 0.290 7 I C -0.883 175.342 176.117 0.180 0.000 1.032 7 I CA -0.758 60.566 61.300 0.039 0.000 1.073 7 I CB 2.100 40.108 38.000 0.014 0.000 1.251 7 I HN 0.423 nan 8.210 nan 0.000 0.426 8 Q N 4.355 124.344 119.800 0.316 0.000 2.331 8 Q HA 0.692 5.032 4.340 -0.001 0.000 0.272 8 Q C -1.687 174.566 176.000 0.422 0.000 1.062 8 Q CA -0.525 55.520 55.803 0.402 0.000 0.806 8 Q CB 2.729 31.780 28.738 0.523 0.000 1.312 8 Q HN 0.453 nan 8.270 nan 0.000 0.431 9 V N 4.783 124.929 119.914 0.387 0.000 2.540 9 V HA 0.751 4.870 4.120 -0.001 0.000 0.302 9 V C -1.275 175.096 176.094 0.461 0.000 1.035 9 V CA -0.713 61.754 62.300 0.277 0.000 0.873 9 V CB 0.960 32.918 31.823 0.225 0.000 0.992 9 V HN 0.757 nan 8.190 nan 0.000 0.428 10 Y N 1.303 121.679 120.300 0.127 0.000 2.592 10 Y HA 0.764 5.313 4.550 -0.001 0.000 0.334 10 Y C -0.283 175.604 175.900 -0.021 0.000 1.136 10 Y CA -1.288 56.907 58.100 0.158 0.000 1.042 10 Y CB 1.110 39.648 38.460 0.129 0.000 1.325 10 Y HN 0.589 nan 8.280 nan 0.000 0.457 11 S N 1.109 116.920 115.700 0.184 0.000 2.578 11 S HA 0.447 4.917 4.470 -0.001 0.000 0.283 11 S C 0.775 175.470 174.600 0.158 0.000 1.195 11 S CA -0.588 57.657 58.200 0.075 0.000 1.050 11 S CB 2.036 65.377 63.200 0.234 0.000 1.012 11 S HN 0.956 nan 8.310 nan 0.000 0.511 12 R N 1.263 121.823 120.500 0.100 0.000 2.075 12 R HA 0.026 4.366 4.340 -0.001 0.000 0.232 12 R C 0.363 176.553 176.300 -0.183 0.000 1.126 12 R CA 1.578 57.661 56.100 -0.029 0.000 0.963 12 R CB -0.388 29.894 30.300 -0.031 0.000 0.858 12 R HN 0.838 nan 8.270 nan 0.000 0.435 13 H N -0.573 118.590 119.070 0.155 0.000 2.710 13 H HA 0.370 4.925 4.556 -0.000 0.000 0.361 13 H C -2.297 173.104 175.328 0.122 0.000 1.175 13 H CA -2.592 53.524 56.048 0.113 0.000 1.206 13 H CB 1.350 31.160 29.762 0.079 0.000 1.750 13 H HN 0.032 nan 8.280 nan 0.000 0.553 14 P HA 0.041 nan 4.420 nan 0.000 0.264 14 P C -2.507 174.894 177.300 0.169 0.000 1.193 14 P CA -1.048 62.160 63.100 0.179 0.000 0.763 14 P CB -0.368 31.408 31.700 0.127 0.000 0.810 15 P HA 0.176 nan 4.420 nan 0.000 0.276 15 P C -0.411 176.950 177.300 0.101 0.000 1.253 15 P CA 0.308 63.519 63.100 0.185 0.000 0.766 15 P CB 0.745 32.675 31.700 0.383 0.000 0.845 16 E N 2.674 122.893 120.200 0.032 0.000 2.199 16 E HA 0.191 4.541 4.350 -0.001 0.000 0.265 16 E C -0.877 175.715 176.600 -0.014 0.000 0.882 16 E CA -0.757 55.649 56.400 0.011 0.000 0.759 16 E CB 0.896 30.590 29.700 -0.009 0.000 1.148 16 E HN 0.258 nan 8.360 nan 0.000 0.412 17 D N 2.833 123.237 120.400 0.007 0.000 2.493 17 D HA 0.158 4.798 4.640 -0.001 0.000 0.240 17 D C 1.064 177.348 176.300 -0.026 0.000 1.142 17 D CA 1.914 55.916 54.000 0.003 0.000 0.872 17 D CB 0.979 41.791 40.800 0.021 0.000 1.173 17 D HN 0.826 nan 8.370 nan 0.000 0.467 18 G N 2.097 110.871 108.800 -0.042 0.000 2.159 18 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.256 18 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.256 18 G C 0.458 175.308 174.900 -0.084 0.000 0.977 18 G CA 0.602 45.672 45.100 -0.051 0.000 0.652 18 G HN 0.574 nan 8.290 nan 0.000 0.531 19 K N 1.064 121.392 120.400 -0.119 0.000 2.274 19 K HA 0.615 4.934 4.320 -0.001 0.000 0.262 19 K C -2.541 173.921 176.600 -0.229 0.000 0.961 19 K CA -2.334 53.868 56.287 -0.143 0.000 0.833 19 K CB 1.770 34.202 32.500 -0.114 0.000 1.102 19 K HN -0.034 nan 8.250 nan 0.000 0.436 20 P HA 0.078 nan 4.420 nan 0.000 0.265 20 P C -1.051 176.057 177.300 -0.320 0.000 1.193 20 P CA -0.099 62.831 63.100 -0.282 0.000 0.765 20 P CB 0.636 32.207 31.700 -0.215 0.000 0.823 21 N N 1.385 119.834 118.700 -0.418 0.000 3.344 21 N HA 0.381 5.121 4.740 -0.001 0.000 0.296 21 N C -1.775 173.569 175.510 -0.278 0.000 1.571 21 N CA -0.469 52.422 53.050 -0.266 0.000 0.844 21 N CB 0.937 39.234 38.487 -0.318 0.000 1.718 21 N HN 0.135 nan 8.380 nan 0.000 0.589 22 Y N 0.230 120.690 120.300 0.267 0.000 2.425 22 Y HA 0.545 5.095 4.550 -0.001 0.000 0.344 22 Y C -0.379 175.529 175.900 0.013 0.000 0.969 22 Y CA -0.764 57.462 58.100 0.209 0.000 1.052 22 Y CB 1.770 40.311 38.460 0.135 0.000 1.215 22 Y HN 0.304 nan 8.280 nan 0.000 0.451 23 L N 4.531 125.600 121.223 -0.257 0.000 2.272 23 L HA 0.516 4.856 4.340 -0.001 0.000 0.289 23 L C -1.064 175.555 176.870 -0.418 0.000 1.032 23 L CA -0.398 53.962 54.840 -0.800 0.000 0.810 23 L CB 0.316 41.474 42.059 -1.502 0.000 1.205 23 L HN 0.569 nan 8.230 nan 0.000 0.422 24 N N 3.599 121.996 118.700 -0.506 0.000 2.399 24 N HA 0.362 5.102 4.740 -0.001 0.000 0.295 24 N C -1.270 173.931 175.510 -0.514 0.000 1.048 24 N CA -0.299 52.438 53.050 -0.521 0.000 0.886 24 N CB 1.802 39.752 38.487 -0.895 0.000 1.185 24 N HN 0.574 nan 8.380 nan 0.000 0.487 25 c N 4.100 122.573 118.600 -0.213 0.000 2.316 25 c HA 0.427 4.997 4.570 -0.001 0.000 0.324 25 c C -0.943 173.250 174.090 0.171 0.000 1.226 25 c CA -0.766 55.547 56.329 -0.026 0.000 1.450 25 c CB -1.322 41.185 42.510 -0.005 0.000 2.123 25 c HN 0.661 nan 8.230 nan 0.000 0.454 26 Y N 5.664 126.071 120.300 0.178 0.000 2.335 26 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 26 Y C -0.654 175.489 175.900 0.405 0.000 0.987 26 Y CA -0.571 57.715 58.100 0.310 0.000 1.140 26 Y CB 1.257 39.954 38.460 0.396 0.000 1.173 26 Y HN 0.507 nan 8.280 nan 0.000 0.486 27 V N 8.880 128.854 119.914 0.099 0.000 2.444 27 V HA 0.436 4.556 4.120 -0.001 0.000 0.294 27 V C -1.198 175.024 176.094 0.215 0.000 1.022 27 V CA -0.785 61.563 62.300 0.079 0.000 0.850 27 V CB 0.559 32.387 31.823 0.008 0.000 0.992 27 V HN 0.697 nan 8.190 nan 0.000 0.426 28 Y N 0.854 121.151 120.300 -0.006 0.000 2.655 28 Y HA 0.832 5.382 4.550 -0.000 0.000 0.336 28 Y C 0.718 176.726 175.900 0.180 0.000 1.154 28 Y CA -1.028 57.109 58.100 0.063 0.000 1.055 28 Y CB 1.436 39.693 38.460 -0.338 0.000 1.295 28 Y HN 0.887 nan 8.280 nan 0.000 0.465 29 G N 0.195 109.121 108.800 0.210 0.000 2.143 29 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.248 29 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.248 29 G C -0.409 174.562 174.900 0.118 0.000 0.991 29 G CA 0.344 45.510 45.100 0.110 0.000 0.689 29 G HN 1.222 nan 8.290 nan 0.000 0.522 30 F N -0.689 119.316 119.950 0.091 0.000 2.450 30 F HA 0.915 5.442 4.527 -0.001 0.000 0.328 30 F C 0.134 176.147 175.800 0.356 0.000 1.068 30 F CA -1.681 56.359 58.000 0.068 0.000 1.007 30 F CB 1.370 40.233 39.000 -0.227 0.000 1.251 30 F HN 0.226 nan 8.300 nan 0.000 0.492 31 H N 0.763 120.097 119.070 0.439 0.000 3.140 31 H HA 0.278 4.834 4.556 -0.001 0.000 0.336 31 H C -3.144 172.463 175.328 0.465 0.000 1.142 31 H CA -1.441 54.889 56.048 0.469 0.000 1.308 31 H CB 2.856 32.786 29.762 0.280 0.000 1.970 31 H HN 0.497 nan 8.280 nan 0.000 0.521 32 P HA 0.117 nan 4.420 nan 0.000 0.274 32 P C -2.249 175.065 177.300 0.024 0.000 1.260 32 P CA -1.068 61.938 63.100 -0.157 0.000 0.793 32 P CB 0.785 32.435 31.700 -0.083 0.000 1.048 33 P HA -0.044 nan 4.420 nan 0.000 0.229 33 P C 0.174 177.450 177.300 -0.040 0.000 1.160 33 P CA 1.001 63.738 63.100 -0.605 0.000 0.777 33 P CB 0.151 31.026 31.700 -1.376 0.000 0.814 34 Q N 0.676 120.446 119.800 -0.051 0.000 2.255 34 Q HA 0.360 4.700 4.340 -0.001 0.000 0.280 34 Q C 0.095 176.123 176.000 0.046 0.000 1.068 34 Q CA 0.966 56.752 55.803 -0.028 0.000 0.911 34 Q CB -0.029 28.664 28.738 -0.076 0.000 1.157 34 Q HN 0.248 nan 8.270 nan 0.000 0.380 35 I N 1.089 121.664 120.570 0.007 0.000 2.842 35 I HA 0.246 4.416 4.170 -0.001 0.000 0.297 35 I C -1.322 174.758 176.117 -0.063 0.000 1.380 35 I CA -0.525 60.751 61.300 -0.040 0.000 1.018 35 I CB 2.019 39.852 38.000 -0.278 0.000 1.311 35 I HN 0.525 nan 8.210 nan 0.000 0.439 36 E N 7.088 127.248 120.200 -0.066 0.000 2.145 36 E HA 0.548 4.898 4.350 -0.001 0.000 0.270 36 E C -1.298 175.266 176.600 -0.060 0.000 0.906 36 E CA -0.518 55.852 56.400 -0.051 0.000 0.761 36 E CB 2.229 31.907 29.700 -0.036 0.000 1.116 36 E HN 0.355 nan 8.360 nan 0.000 0.408 37 I N 3.203 123.746 120.570 -0.045 0.000 2.410 37 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 37 I C -0.697 175.409 176.117 -0.019 0.000 1.009 37 I CA -0.693 60.585 61.300 -0.036 0.000 1.111 37 I CB 1.397 39.381 38.000 -0.026 0.000 1.262 37 I HN 0.292 nan 8.210 nan 0.000 0.443 38 D N 7.212 127.602 120.400 -0.016 0.000 2.498 38 D HA 0.496 5.136 4.640 -0.001 0.000 0.247 38 D C -0.517 175.778 176.300 -0.008 0.000 1.070 38 D CA -0.384 53.609 54.000 -0.011 0.000 0.842 38 D CB 3.049 43.843 40.800 -0.009 0.000 1.361 38 D HN 0.261 nan 8.370 nan 0.000 0.484 39 L N 1.815 123.030 121.223 -0.013 0.000 2.326 39 L HA 0.427 4.766 4.340 -0.001 0.000 0.278 39 L C -0.183 176.698 176.870 0.019 0.000 1.092 39 L CA -0.493 54.341 54.840 -0.010 0.000 0.810 39 L CB 0.734 42.763 42.059 -0.049 0.000 1.153 39 L HN 0.120 nan 8.230 nan 0.000 0.439 40 L N 3.832 125.082 121.223 0.045 0.000 2.346 40 L HA 0.569 4.908 4.340 -0.001 0.000 0.274 40 L C -0.365 176.530 176.870 0.042 0.000 1.007 40 L CA -0.751 54.111 54.840 0.038 0.000 0.818 40 L CB 1.937 44.007 42.059 0.018 0.000 1.284 40 L HN 0.504 nan 8.230 nan 0.000 0.424 41 K N 3.234 123.608 120.400 -0.043 0.000 2.507 41 K HA 0.265 4.584 4.320 -0.001 0.000 0.253 41 K C -0.525 175.958 176.600 -0.195 0.000 0.969 41 K CA -0.427 55.705 56.287 -0.260 0.000 0.908 41 K CB 0.584 32.984 32.500 -0.167 0.000 1.127 41 K HN 0.715 nan 8.250 nan 0.000 0.437 42 N N 3.060 121.634 118.700 -0.210 0.000 2.721 42 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 42 N C 0.415 175.890 175.510 -0.059 0.000 1.072 42 N CA 1.407 54.391 53.050 -0.110 0.000 0.710 42 N CB -1.336 37.092 38.487 -0.098 0.000 0.993 42 N HN 1.098 nan 8.380 nan 0.000 0.547 43 G N -2.557 106.217 108.800 -0.044 0.000 2.136 43 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.242 43 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.242 43 G C -0.045 174.845 174.900 -0.017 0.000 0.989 43 G CA 1.244 46.331 45.100 -0.021 0.000 0.682 43 G HN 1.121 nan 8.290 nan 0.000 0.522 44 E N -0.166 120.021 120.200 -0.022 0.000 2.256 44 E HA 0.755 5.104 4.350 -0.001 0.000 0.267 44 E C -0.162 176.436 176.600 -0.003 0.000 0.892 44 E CA -0.252 56.141 56.400 -0.012 0.000 0.775 44 E CB 1.094 30.786 29.700 -0.013 0.000 1.207 44 E HN 0.783 nan 8.360 nan 0.000 0.420 45 K N 0.917 121.318 120.400 0.000 0.000 2.447 45 K HA 0.400 4.719 4.320 -0.001 0.000 0.281 45 K C 0.450 177.057 176.600 0.010 0.000 1.031 45 K CA 0.279 56.568 56.287 0.004 0.000 1.019 45 K CB -0.858 31.641 32.500 -0.000 0.000 0.918 45 K HN 0.652 nan 8.250 nan 0.000 0.476 46 I N -1.926 118.655 120.570 0.018 0.000 2.648 46 I HA 0.677 4.847 4.170 -0.001 0.000 0.304 46 I C 0.362 176.481 176.117 0.004 0.000 1.009 46 I CA -1.326 59.989 61.300 0.024 0.000 1.114 46 I CB 1.578 39.614 38.000 0.061 0.000 1.293 46 I HN 0.493 nan 8.210 nan 0.000 0.449 47 K N 3.249 123.650 120.400 0.001 0.000 2.436 47 K HA 0.465 4.784 4.320 -0.001 0.000 0.282 47 K C 0.048 176.623 176.600 -0.041 0.000 1.044 47 K CA 0.312 56.590 56.287 -0.015 0.000 1.028 47 K CB -0.606 31.889 32.500 -0.010 0.000 0.919 47 K HN 0.909 nan 8.250 nan 0.000 0.474 48 S N 0.692 116.358 115.700 -0.057 0.000 2.632 48 S HA 0.666 5.136 4.470 -0.001 0.000 0.289 48 S C -0.848 173.688 174.600 -0.107 0.000 1.115 48 S CA -0.895 57.242 58.200 -0.106 0.000 0.889 48 S CB 1.540 64.692 63.200 -0.080 0.000 1.116 48 S HN 0.651 nan 8.310 nan 0.000 0.486 49 E N 0.455 120.550 120.200 -0.175 0.000 2.171 49 E HA 0.327 4.676 4.350 -0.001 0.000 0.271 49 E C -1.155 175.471 176.600 0.042 0.000 0.916 49 E CA -0.449 55.907 56.400 -0.074 0.000 0.774 49 E CB 1.958 31.598 29.700 -0.101 0.000 1.128 49 E HN 0.609 nan 8.360 nan 0.000 0.403 50 Q N 1.948 121.784 119.800 0.060 0.000 2.293 50 Q HA 0.264 4.604 4.340 -0.001 0.000 0.261 50 Q C -0.565 175.494 176.000 0.097 0.000 0.960 50 Q CA -0.637 55.219 55.803 0.087 0.000 0.882 50 Q CB 1.380 30.153 28.738 0.059 0.000 1.275 50 Q HN 0.634 nan 8.270 nan 0.000 0.445 51 S N 2.869 118.640 115.700 0.118 0.000 2.584 51 S HA 0.110 4.580 4.470 -0.001 0.000 0.270 51 S C -0.158 174.483 174.600 0.069 0.000 1.346 51 S CA -0.722 57.535 58.200 0.094 0.000 1.018 51 S CB 0.585 63.855 63.200 0.117 0.000 0.899 51 S HN 0.583 nan 8.310 nan 0.000 0.542 52 D N 0.941 121.366 120.400 0.042 0.000 2.472 52 D HA 0.135 4.774 4.640 -0.001 0.000 0.237 52 D C 0.198 176.502 176.300 0.006 0.000 1.141 52 D CA -0.170 53.844 54.000 0.023 0.000 0.875 52 D CB 0.069 40.875 40.800 0.009 0.000 1.192 52 D HN 0.508 nan 8.370 nan 0.000 0.450 53 L N 1.951 123.182 121.223 0.014 0.000 2.525 53 L HA 0.111 4.451 4.340 -0.001 0.000 0.278 53 L C 0.303 177.142 176.870 -0.052 0.000 1.218 53 L CA 0.968 55.815 54.840 0.012 0.000 0.878 53 L CB 0.371 42.450 42.059 0.033 0.000 1.127 53 L HN 0.295 nan 8.230 nan 0.000 0.492 54 S N 3.518 119.091 115.700 -0.212 0.000 2.806 54 S HA 0.889 5.359 4.470 -0.001 0.000 0.306 54 S C -1.120 173.290 174.600 -0.317 0.000 1.167 54 S CA -0.449 57.495 58.200 -0.425 0.000 0.847 54 S CB 0.947 63.679 63.200 -0.780 0.000 1.216 54 S HN 0.536 nan 8.310 nan 0.000 0.532 55 F N -0.691 119.087 119.950 -0.288 0.000 2.662 55 F HA 0.826 5.353 4.527 -0.000 0.000 0.312 55 F C -0.292 175.535 175.800 0.045 0.000 1.113 55 F CA -0.925 56.972 58.000 -0.173 0.000 0.951 55 F CB 0.928 39.722 39.000 -0.342 0.000 1.344 55 F HN 0.399 nan 8.300 nan 0.000 0.462 56 S N -0.032 115.867 115.700 0.331 0.000 2.713 56 S HA 0.242 4.712 4.470 -0.001 0.000 0.277 56 S C 1.038 175.637 174.600 -0.003 0.000 1.168 56 S CA -0.428 57.872 58.200 0.166 0.000 0.994 56 S CB 1.594 64.869 63.200 0.124 0.000 1.054 56 S HN 0.705 nan 8.310 nan 0.000 0.555 57 K N 1.369 121.695 120.400 -0.124 0.000 2.113 57 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 57 K C 1.210 177.530 176.600 -0.466 0.000 1.047 57 K CA 2.055 58.165 56.287 -0.296 0.000 0.928 57 K CB -1.248 31.139 32.500 -0.188 0.000 0.716 57 K HN 0.808 nan 8.250 nan 0.000 0.446 58 D N -2.874 117.381 120.400 -0.242 0.000 2.349 58 D HA -0.093 4.546 4.640 -0.001 0.000 0.224 58 D C 0.403 176.666 176.300 -0.062 0.000 1.029 58 D CA 0.468 54.378 54.000 -0.151 0.000 0.879 58 D CB -0.587 40.199 40.800 -0.023 0.000 0.906 58 D HN 0.679 nan 8.370 nan 0.000 0.528 59 W N -0.032 121.213 121.300 -0.092 0.000 1.828 59 W HA -0.278 4.382 4.660 -0.000 0.000 0.253 59 W C 0.348 176.577 176.519 -0.483 0.000 1.019 59 W CA 0.467 57.611 57.345 -0.336 0.000 0.447 59 W CB -2.521 26.697 29.460 -0.402 0.000 2.033 59 W HN 0.204 nan 8.180 nan 0.000 1.268 60 S N 0.574 116.210 115.700 -0.106 0.000 2.584 60 S HA 0.662 5.131 4.470 -0.001 0.000 0.273 60 S C -0.217 174.223 174.600 -0.267 0.000 1.311 60 S CA -0.671 57.422 58.200 -0.178 0.000 1.034 60 S CB 0.967 64.165 63.200 -0.003 0.000 0.939 60 S HN 0.062 nan 8.310 nan 0.000 0.513 61 F N 1.613 121.389 119.950 -0.290 0.000 2.371 61 F HA 0.562 5.088 4.527 -0.001 0.000 0.329 61 F C 0.207 175.729 175.800 -0.463 0.000 1.107 61 F CA -0.613 57.084 58.000 -0.504 0.000 1.137 61 F CB 0.819 39.239 39.000 -0.966 0.000 1.214 61 F HN 0.761 nan 8.300 nan 0.000 0.536 62 Y N -0.215 120.113 120.300 0.047 0.000 2.562 62 Y HA 0.850 5.399 4.550 -0.001 0.000 0.345 62 Y C -2.032 174.054 175.900 0.310 0.000 1.045 62 Y CA -1.816 56.403 58.100 0.198 0.000 1.028 62 Y CB 1.149 39.713 38.460 0.174 0.000 1.297 62 Y HN 0.469 nan 8.280 nan 0.000 0.463 63 L N 3.295 124.833 121.223 0.524 0.000 2.393 63 L HA 0.596 4.935 4.340 -0.001 0.000 0.260 63 L C -1.653 175.494 176.870 0.463 0.000 1.002 63 L CA -1.181 53.901 54.840 0.402 0.000 0.818 63 L CB 2.552 44.790 42.059 0.298 0.000 1.369 63 L HN 0.728 nan 8.230 nan 0.000 0.412 64 L N 1.055 122.502 121.223 0.373 0.000 2.325 64 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 64 L C -0.523 176.467 176.870 0.200 0.000 1.004 64 L CA 0.249 55.280 54.840 0.318 0.000 0.823 64 L CB 1.826 44.036 42.059 0.251 0.000 1.236 64 L HN 0.485 nan 8.230 nan 0.000 0.415 65 S N 4.154 119.946 115.700 0.153 0.000 2.451 65 S HA 0.669 5.138 4.470 -0.001 0.000 0.301 65 S C -1.127 173.528 174.600 0.092 0.000 1.116 65 S CA -0.486 57.774 58.200 0.100 0.000 1.093 65 S CB 0.145 63.372 63.200 0.046 0.000 1.017 65 S HN 0.807 nan 8.310 nan 0.000 0.482 66 H N 0.959 119.997 119.070 -0.054 0.000 2.894 66 H HA 0.811 5.366 4.556 -0.001 0.000 0.367 66 H C -1.476 173.835 175.328 -0.030 0.000 1.144 66 H CA -0.954 55.042 56.048 -0.087 0.000 1.180 66 H CB 1.329 31.019 29.762 -0.120 0.000 1.758 66 H HN 0.612 nan 8.280 nan 0.000 0.541 67 A N 3.083 125.813 122.820 -0.150 0.000 2.486 67 A HA 0.358 4.678 4.320 -0.001 0.000 0.300 67 A C -0.512 177.120 177.584 0.080 0.000 1.048 67 A CA -0.863 51.103 52.037 -0.119 0.000 0.696 67 A CB 1.506 20.434 19.000 -0.119 0.000 1.278 67 A HN 0.794 nan 8.150 nan 0.000 0.405 68 E N 0.737 121.002 120.200 0.107 0.000 2.452 68 E HA 0.387 4.737 4.350 -0.001 0.000 0.261 68 E C -0.645 176.009 176.600 0.090 0.000 0.987 68 E CA 0.928 57.335 56.400 0.011 0.000 0.926 68 E CB 0.338 30.022 29.700 -0.027 0.000 0.934 68 E HN 0.569 nan 8.360 nan 0.000 0.452 69 F N -1.366 118.414 119.950 -0.284 0.000 2.741 69 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 69 F C -1.188 174.465 175.800 -0.244 0.000 1.153 69 F CA -1.012 56.826 58.000 -0.270 0.000 0.931 69 F CB 1.737 40.440 39.000 -0.495 0.000 1.335 69 F HN 0.041 nan 8.300 nan 0.000 0.460 70 T N 3.206 117.515 114.554 -0.408 0.000 2.934 70 T HA 0.367 4.717 4.350 -0.001 0.000 0.328 70 T C -2.871 171.617 174.700 -0.354 0.000 1.068 70 T CA -1.174 60.661 62.100 -0.441 0.000 1.018 70 T CB 1.088 69.850 68.868 -0.176 0.000 1.009 70 T HN 0.385 nan 8.240 nan 0.000 0.471 71 P HA 0.300 nan 4.420 nan 0.000 0.271 71 P C -0.849 176.492 177.300 0.070 0.000 1.216 71 P CA -0.381 62.664 63.100 -0.092 0.000 0.776 71 P CB 0.740 32.417 31.700 -0.039 0.000 0.881 72 N N -0.968 117.855 118.700 0.205 0.000 2.732 72 N HA 0.391 5.130 4.740 -0.001 0.000 0.259 72 N C 1.079 176.677 175.510 0.147 0.000 1.402 72 N CA -0.576 52.554 53.050 0.133 0.000 0.829 72 N CB -0.393 38.149 38.487 0.092 0.000 1.495 72 N HN 0.200 nan 8.380 nan 0.000 0.511 73 S N -0.492 115.261 115.700 0.089 0.000 2.383 73 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 73 S C 1.904 176.547 174.600 0.071 0.000 1.030 73 S CA 2.644 60.885 58.200 0.068 0.000 1.002 73 S CB -0.923 62.301 63.200 0.040 0.000 0.829 73 S HN 0.936 nan 8.310 nan 0.000 0.467 74 K N 1.130 121.571 120.400 0.070 0.000 2.005 74 K HA 0.074 4.393 4.320 -0.001 0.000 0.206 74 K C 0.764 177.398 176.600 0.057 0.000 1.044 74 K CA 1.092 57.409 56.287 0.051 0.000 0.942 74 K CB -0.965 31.557 32.500 0.036 0.000 0.727 74 K HN 0.523 nan 8.250 nan 0.000 0.439 75 D N 0.873 121.322 120.400 0.082 0.000 2.414 75 D HA 0.387 5.027 4.640 -0.001 0.000 0.242 75 D C 0.271 176.595 176.300 0.039 0.000 1.129 75 D CA 0.470 54.480 54.000 0.015 0.000 0.885 75 D CB 0.972 41.770 40.800 -0.003 0.000 1.198 75 D HN 0.582 nan 8.370 nan 0.000 0.437 76 Q N 1.520 121.256 119.800 -0.107 0.000 2.266 76 Q HA 0.567 4.907 4.340 -0.001 0.000 0.261 76 Q C -1.308 174.561 176.000 -0.219 0.000 0.985 76 Q CA -0.642 55.151 55.803 -0.016 0.000 0.873 76 Q CB 1.359 30.096 28.738 -0.002 0.000 1.306 76 Q HN 0.547 nan 8.270 nan 0.000 0.447 77 Y N 0.241 120.691 120.300 0.251 0.000 2.477 77 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 77 Y C 0.428 176.430 175.900 0.169 0.000 0.981 77 Y CA -0.176 58.035 58.100 0.185 0.000 1.033 77 Y CB 3.046 41.597 38.460 0.152 0.000 1.245 77 Y HN 0.962 nan 8.280 nan 0.000 0.455 78 S N 0.094 115.927 115.700 0.222 0.000 2.671 78 S HA 0.695 5.164 4.470 -0.001 0.000 0.277 78 S C -1.704 172.949 174.600 0.088 0.000 1.165 78 S CA -0.920 57.373 58.200 0.154 0.000 0.822 78 S CB 1.767 65.029 63.200 0.104 0.000 1.150 78 S HN 0.814 nan 8.310 nan 0.000 0.479 79 c N 1.308 119.950 118.600 0.069 0.000 2.364 79 c HA 0.786 5.355 4.570 -0.001 0.000 0.324 79 c C -0.261 173.844 174.090 0.025 0.000 1.234 79 c CA -0.353 55.996 56.329 0.035 0.000 1.417 79 c CB 0.368 42.900 42.510 0.035 0.000 2.101 79 c HN 0.987 nan 8.230 nan 0.000 0.466 80 R N 4.737 125.242 120.500 0.009 0.000 2.387 80 R HA 0.774 5.113 4.340 -0.001 0.000 0.314 80 R C -1.637 174.652 176.300 -0.019 0.000 0.958 80 R CA -0.325 55.774 56.100 -0.001 0.000 0.846 80 R CB 1.349 31.648 30.300 0.000 0.000 1.147 80 R HN 0.640 nan 8.270 nan 0.000 0.447 81 V N 3.479 123.375 119.914 -0.030 0.000 2.487 81 V HA 0.333 4.452 4.120 -0.001 0.000 0.298 81 V C -0.620 175.449 176.094 -0.042 0.000 1.028 81 V CA -0.939 61.326 62.300 -0.058 0.000 0.860 81 V CB 1.724 33.488 31.823 -0.097 0.000 0.991 81 V HN 0.564 nan 8.190 nan 0.000 0.427 82 K N 3.562 123.939 120.400 -0.040 0.000 2.235 82 K HA 0.623 4.942 4.320 -0.001 0.000 0.266 82 K C -0.696 175.914 176.600 0.016 0.000 0.980 82 K CA -0.723 55.554 56.287 -0.017 0.000 0.849 82 K CB 1.625 34.110 32.500 -0.024 0.000 1.098 82 K HN 0.875 nan 8.250 nan 0.000 0.445 83 H N 0.207 119.220 119.070 -0.095 0.000 3.012 83 H HA 0.284 4.840 4.556 -0.001 0.000 0.367 83 H C 0.555 175.855 175.328 -0.048 0.000 1.211 83 H CA -0.556 55.434 56.048 -0.097 0.000 1.139 83 H CB 2.269 31.951 29.762 -0.134 0.000 1.838 83 H HN 0.352 nan 8.280 nan 0.000 0.550 84 V N 2.988 122.536 119.914 -0.611 0.000 2.720 84 V HA -0.199 3.920 4.120 -0.001 0.000 0.256 84 V C 2.044 178.057 176.094 -0.135 0.000 1.082 84 V CA 2.841 64.942 62.300 -0.333 0.000 1.101 84 V CB -0.546 31.071 31.823 -0.343 0.000 0.693 84 V HN 0.911 nan 8.190 nan 0.000 0.479 85 T N -2.213 112.339 114.554 -0.003 0.000 3.088 85 T HA 0.176 4.525 4.350 -0.001 0.000 0.259 85 T C 0.582 175.337 174.700 0.093 0.000 1.122 85 T CA 0.167 62.345 62.100 0.129 0.000 1.095 85 T CB -0.310 68.727 68.868 0.281 0.000 0.930 85 T HN 0.357 nan 8.240 nan 0.000 0.508 86 L N 1.692 122.963 121.223 0.079 0.000 2.265 86 L HA 0.502 4.842 4.340 -0.001 0.000 0.289 86 L C 1.360 178.239 176.870 0.016 0.000 1.033 86 L CA -0.685 54.183 54.840 0.045 0.000 0.814 86 L CB 1.667 43.753 42.059 0.045 0.000 1.203 86 L HN -0.027 nan 8.230 nan 0.000 0.423 87 E N 2.268 122.476 120.200 0.012 0.000 2.204 87 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 87 E C 0.699 177.300 176.600 0.001 0.000 0.989 87 E CA 1.213 57.616 56.400 0.004 0.000 0.824 87 E CB 0.368 30.072 29.700 0.005 0.000 0.756 87 E HN 0.693 nan 8.360 nan 0.000 0.477 88 Q N 0.078 119.879 119.800 0.003 0.000 2.421 88 Q HA 0.557 4.897 4.340 -0.001 0.000 0.280 88 Q C -2.759 173.242 176.000 0.001 0.000 1.085 88 Q CA -1.952 53.852 55.803 0.001 0.000 0.807 88 Q CB 0.643 29.382 28.738 0.002 0.000 1.405 88 Q HN -0.054 nan 8.270 nan 0.000 0.419 89 P HA 0.239 nan 4.420 nan 0.000 0.267 89 P C -0.780 176.519 177.300 -0.001 0.000 1.205 89 P CA -0.259 62.839 63.100 -0.003 0.000 0.765 89 P CB 0.536 32.232 31.700 -0.006 0.000 0.828 90 R N 2.602 123.100 120.500 -0.004 0.000 2.265 90 R HA 0.571 4.911 4.340 -0.001 0.000 0.314 90 R C -0.380 175.921 176.300 0.003 0.000 1.053 90 R CA -0.362 55.737 56.100 -0.001 0.000 0.931 90 R CB 0.032 30.327 30.300 -0.008 0.000 1.024 90 R HN 0.390 nan 8.270 nan 0.000 0.457 91 I N 3.793 124.371 120.570 0.013 0.000 2.336 91 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 91 I C -0.385 175.754 176.117 0.037 0.000 0.991 91 I CA -0.657 60.657 61.300 0.024 0.000 1.227 91 I CB 1.820 39.834 38.000 0.024 0.000 1.366 91 I HN 0.440 nan 8.210 nan 0.000 0.466 92 V N 6.107 126.052 119.914 0.052 0.000 2.350 92 V HA 0.615 4.735 4.120 -0.001 0.000 0.285 92 V C 0.709 176.869 176.094 0.109 0.000 1.014 92 V CA -1.000 61.345 62.300 0.075 0.000 0.831 92 V CB 0.885 32.758 31.823 0.084 0.000 1.000 92 V HN 1.152 nan 8.190 nan 0.000 0.433 93 K N 3.899 124.364 120.400 0.109 0.000 2.401 93 K HA 0.126 4.446 4.320 -0.001 0.000 0.278 93 K C -0.485 176.246 176.600 0.219 0.000 1.018 93 K CA -0.411 55.964 56.287 0.146 0.000 0.981 93 K CB 0.235 32.792 32.500 0.094 0.000 0.933 93 K HN 0.808 nan 8.250 nan 0.000 0.477 94 W N 3.712 125.064 121.300 0.086 0.000 2.529 94 W HA 0.280 4.939 4.660 -0.001 0.000 0.319 94 W C -0.574 176.011 176.519 0.110 0.000 1.362 94 W CA -0.360 57.040 57.345 0.092 0.000 1.348 94 W CB 0.511 30.019 29.460 0.081 0.000 1.403 94 W HN 0.692 nan 8.180 nan 0.000 0.519 95 D N 6.092 126.338 120.400 -0.255 0.000 2.359 95 D HA 0.085 4.725 4.640 -0.001 0.000 0.230 95 D C 1.680 177.535 176.300 -0.741 0.000 1.118 95 D CA -0.324 53.423 54.000 -0.422 0.000 0.844 95 D CB 0.897 41.607 40.800 -0.151 0.000 1.059 95 D HN 0.667 nan 8.370 nan 0.000 0.493 96 R N 2.677 122.508 120.500 -1.115 0.000 2.120 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 96 R C 0.089 176.243 176.300 -0.244 0.000 1.123 96 R CA 0.958 56.541 56.100 -0.861 0.000 0.975 96 R CB -0.022 29.805 30.300 -0.788 0.000 0.866 96 R HN 0.207 nan 8.270 nan 0.000 0.446 97 D N 0.581 120.855 120.400 -0.209 0.000 2.363 97 D HA 0.135 4.775 4.640 -0.001 0.000 0.226 97 D C 0.301 176.579 176.300 -0.038 0.000 1.020 97 D CA 0.445 54.394 54.000 -0.084 0.000 0.892 97 D CB 0.300 41.053 40.800 -0.077 0.000 0.900 97 D HN 0.187 nan 8.370 nan 0.000 0.531 98 L N 0.000 121.202 121.223 -0.035 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 98 L CA 0.000 54.855 54.840 0.025 0.000 0.813 98 L CB 0.000 42.066 42.059 0.011 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502