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 2cik_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 Q N 2.499 122.351 119.800 0.087 0.000 2.348 2 Q HA 0.734 5.074 4.340 0.000 0.000 0.271 2 Q C -0.925 175.185 176.000 0.184 0.000 1.067 2 Q CA -0.750 55.157 55.803 0.174 0.000 0.839 2 Q CB 2.932 31.775 28.738 0.176 0.000 1.354 2 Q HN 0.174 nan 8.270 nan 0.000 0.447 3 R N 0.452 121.113 120.500 0.268 0.000 2.561 3 R HA 0.414 4.754 4.340 0.000 0.000 0.297 3 R C -0.744 175.681 176.300 0.209 0.000 0.969 3 R CA -0.527 55.698 56.100 0.208 0.000 0.879 3 R CB 2.241 32.653 30.300 0.187 0.000 1.178 3 R HN 0.442 nan 8.270 nan 0.000 0.445 4 T N 3.738 118.372 114.554 0.134 0.000 2.910 4 T HA 0.316 4.666 4.350 0.000 0.000 0.293 4 T C -2.198 172.514 174.700 0.021 0.000 1.015 4 T CA -1.807 60.333 62.100 0.067 0.000 1.094 4 T CB 0.797 69.711 68.868 0.077 0.000 0.968 4 T HN 0.317 nan 8.240 nan 0.000 0.521 5 P HA 0.220 nan 4.420 nan 0.000 0.271 5 P C -0.744 176.569 177.300 0.020 0.000 1.216 5 P CA -0.287 62.803 63.100 -0.017 0.000 0.776 5 P CB 0.550 32.090 31.700 -0.266 0.000 0.881 6 K N 2.656 123.098 120.400 0.070 0.000 2.185 6 K HA 0.504 4.824 4.320 0.000 0.000 0.271 6 K C 0.059 176.690 176.600 0.052 0.000 1.013 6 K CA -0.397 55.926 56.287 0.060 0.000 0.943 6 K CB 0.531 33.075 32.500 0.073 0.000 0.998 6 K HN 0.448 nan 8.250 nan 0.000 0.468 7 I N 2.279 122.892 120.570 0.071 0.000 2.534 7 I HA 0.178 4.348 4.170 0.000 0.000 0.288 7 I C -0.762 175.453 176.117 0.163 0.000 1.077 7 I CA -0.679 60.678 61.300 0.094 0.000 1.051 7 I CB 1.988 40.020 38.000 0.053 0.000 1.234 7 I HN 0.423 nan 8.210 nan 0.000 0.425 8 Q N 5.245 125.205 119.800 0.267 0.000 2.353 8 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 8 Q C -1.358 174.925 176.000 0.473 0.000 1.045 8 Q CA -0.906 55.109 55.803 0.353 0.000 0.811 8 Q CB 3.660 32.602 28.738 0.341 0.000 1.305 8 Q HN 0.401 nan 8.270 nan 0.000 0.447 9 V N 3.434 123.614 119.914 0.443 0.000 2.487 9 V HA 0.632 4.753 4.120 0.000 0.000 0.298 9 V C -1.094 175.323 176.094 0.538 0.000 1.028 9 V CA -0.741 61.766 62.300 0.346 0.000 0.860 9 V CB 0.494 32.468 31.823 0.253 0.000 0.991 9 V HN 0.780 nan 8.190 nan 0.000 0.427 10 Y N 1.603 122.003 120.300 0.167 0.000 2.741 10 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 10 Y C -0.398 175.511 175.900 0.014 0.000 1.226 10 Y CA -1.230 57.021 58.100 0.253 0.000 1.072 10 Y CB 0.932 39.515 38.460 0.204 0.000 1.331 10 Y HN 0.558 nan 8.280 nan 0.000 0.453 11 S N 0.698 116.552 115.700 0.255 0.000 2.593 11 S HA 0.477 4.947 4.470 0.000 0.000 0.297 11 S C 0.709 175.403 174.600 0.158 0.000 1.112 11 S CA -0.564 57.691 58.200 0.091 0.000 1.043 11 S CB 2.302 65.680 63.200 0.297 0.000 1.054 11 S HN 1.021 nan 8.310 nan 0.000 0.516 12 R N 0.571 121.095 120.500 0.040 0.000 2.073 12 R HA -0.066 4.274 4.340 0.000 0.000 0.234 12 R C 0.128 176.322 176.300 -0.177 0.000 1.134 12 R CA 1.299 57.328 56.100 -0.120 0.000 0.952 12 R CB -0.201 29.917 30.300 -0.303 0.000 0.850 12 R HN 0.764 nan 8.270 nan 0.000 0.433 13 H N -0.447 118.728 119.070 0.175 0.000 2.616 13 H HA 0.342 4.898 4.556 0.000 0.000 0.353 13 H C -2.271 173.157 175.328 0.168 0.000 1.170 13 H CA -2.863 53.270 56.048 0.142 0.000 1.212 13 H CB 1.107 30.940 29.762 0.118 0.000 1.653 13 H HN 0.058 nan 8.280 nan 0.000 0.537 14 P HA 0.019 nan 4.420 nan 0.000 0.264 14 P C -0.615 176.817 177.300 0.221 0.000 1.183 14 P CA 0.005 63.233 63.100 0.214 0.000 0.763 14 P CB 0.314 32.101 31.700 0.146 0.000 0.807 15 A N 3.666 126.643 122.820 0.262 0.000 2.454 15 A HA 0.205 4.525 4.320 0.000 0.000 0.260 15 A C 0.081 177.755 177.584 0.150 0.000 1.106 15 A CA 0.073 52.274 52.037 0.274 0.000 0.780 15 A CB -0.244 19.047 19.000 0.485 0.000 1.044 15 A HN 0.547 nan 8.150 nan 0.000 0.498 16 E N 2.647 122.901 120.200 0.089 0.000 2.244 16 E HA 0.162 4.512 4.350 0.000 0.000 0.260 16 E C -1.002 175.606 176.600 0.014 0.000 0.884 16 E CA -1.014 55.413 56.400 0.045 0.000 0.777 16 E CB 1.191 30.906 29.700 0.025 0.000 1.197 16 E HN 0.711 nan 8.360 nan 0.000 0.416 17 N N 1.327 120.043 118.700 0.026 0.000 2.292 17 N HA -0.029 4.711 4.740 0.000 0.000 0.258 17 N C 1.141 176.642 175.510 -0.014 0.000 1.261 17 N CA 1.574 54.632 53.050 0.014 0.000 0.845 17 N CB 0.829 39.334 38.487 0.030 0.000 1.064 17 N HN 0.940 nan 8.380 nan 0.000 0.471 18 G N 0.748 109.528 108.800 -0.035 0.000 2.184 18 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 18 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 18 G C 0.244 175.107 174.900 -0.062 0.000 0.975 18 G CA 0.910 45.985 45.100 -0.042 0.000 0.642 18 G HN 0.677 nan 8.290 nan 0.000 0.536 19 K N 1.040 121.392 120.400 -0.080 0.000 2.235 19 K HA 0.640 4.960 4.320 0.000 0.000 0.266 19 K C 0.651 177.164 176.600 -0.144 0.000 0.980 19 K CA 0.074 56.311 56.287 -0.084 0.000 0.849 19 K CB 1.232 33.699 32.500 -0.054 0.000 1.098 19 K HN 0.176 nan 8.250 nan 0.000 0.445 20 S N 3.382 119.003 115.700 -0.132 0.000 2.573 20 S HA 0.155 4.625 4.470 0.000 0.000 0.277 20 S C -0.286 174.238 174.600 -0.127 0.000 1.346 20 S CA -0.111 57.985 58.200 -0.173 0.000 1.034 20 S CB 0.177 63.299 63.200 -0.129 0.000 0.879 20 S HN 0.825 nan 8.310 nan 0.000 0.528 21 N N 0.749 119.353 118.700 -0.161 0.000 3.378 21 N HA 0.442 5.182 4.740 0.000 0.000 0.294 21 N C -2.175 173.367 175.510 0.052 0.000 1.544 21 N CA -0.552 52.539 53.050 0.068 0.000 0.872 21 N CB 0.544 39.035 38.487 0.006 0.000 1.670 21 N HN 0.509 nan 8.380 nan 0.000 0.551 22 F N 0.911 120.998 119.950 0.229 0.000 2.507 22 F HA 0.505 5.033 4.527 0.000 0.000 0.325 22 F C -0.056 175.660 175.800 -0.141 0.000 1.116 22 F CA -0.758 57.304 58.000 0.102 0.000 0.930 22 F CB 1.574 40.570 39.000 -0.007 0.000 1.146 22 F HN 0.234 nan 8.300 nan 0.000 0.447 23 L N 5.112 126.073 121.223 -0.437 0.000 2.276 23 L HA 0.498 4.838 4.340 0.000 0.000 0.286 23 L C -0.872 175.725 176.870 -0.455 0.000 1.061 23 L CA -0.177 54.072 54.840 -0.985 0.000 0.807 23 L CB 0.219 41.269 42.059 -1.682 0.000 1.177 23 L HN 0.446 nan 8.230 nan 0.000 0.429 24 N N 3.759 122.138 118.700 -0.534 0.000 2.362 24 N HA 0.410 5.150 4.740 0.000 0.000 0.298 24 N C -1.421 173.849 175.510 -0.401 0.000 1.048 24 N CA -0.316 52.450 53.050 -0.474 0.000 0.858 24 N CB 1.848 39.774 38.487 -0.936 0.000 1.218 24 N HN 0.623 nan 8.380 nan 0.000 0.488 25 c N 3.634 122.189 118.600 -0.074 0.000 2.344 25 c HA 0.403 4.973 4.570 0.000 0.000 0.326 25 c C -1.012 173.257 174.090 0.299 0.000 1.201 25 c CA -0.770 55.609 56.329 0.085 0.000 1.410 25 c CB -1.233 41.311 42.510 0.057 0.000 2.070 25 c HN 0.673 nan 8.230 nan 0.000 0.445 26 Y N 6.671 127.124 120.300 0.255 0.000 2.367 26 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 26 Y C 0.050 176.118 175.900 0.279 0.000 0.979 26 Y CA -0.469 57.825 58.100 0.324 0.000 1.161 26 Y CB 1.110 39.814 38.460 0.407 0.000 1.155 26 Y HN 0.660 nan 8.280 nan 0.000 0.503 27 V N 3.677 123.594 119.914 0.005 0.000 2.435 27 V HA 0.932 5.053 4.120 0.000 0.000 0.290 27 V C -0.472 175.628 176.094 0.010 0.000 1.030 27 V CA -0.261 62.031 62.300 -0.014 0.000 0.881 27 V CB 0.882 32.676 31.823 -0.049 0.000 0.983 27 V HN 0.827 nan 8.190 nan 0.000 0.445 28 S N 1.776 117.530 115.700 0.090 0.000 2.625 28 S HA 0.819 5.289 4.470 0.000 0.000 0.271 28 S C 0.573 175.287 174.600 0.189 0.000 1.161 28 S CA 0.021 58.265 58.200 0.073 0.000 0.820 28 S CB 1.192 64.254 63.200 -0.230 0.000 1.137 28 S HN 2.643 nan 8.310 nan 0.000 0.470 29 G N 0.427 109.270 108.800 0.072 0.000 2.168 29 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 29 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 29 G C -0.213 174.765 174.900 0.130 0.000 0.997 29 G CA 0.681 45.827 45.100 0.076 0.000 0.708 29 G HN 1.684 nan 8.290 nan 0.000 0.520 30 F N -0.983 119.012 119.950 0.076 0.000 2.440 30 F HA 0.909 5.436 4.527 0.000 0.000 0.328 30 F C 0.072 176.051 175.800 0.299 0.000 1.070 30 F CA -1.716 56.307 58.000 0.039 0.000 1.011 30 F CB 1.554 40.385 39.000 -0.282 0.000 1.226 30 F HN 0.189 nan 8.300 nan 0.000 0.491 31 H N 1.604 120.933 119.070 0.432 0.000 3.151 31 H HA 0.290 4.846 4.556 0.000 0.000 0.333 31 H C -3.080 172.526 175.328 0.463 0.000 1.093 31 H CA -1.402 54.919 56.048 0.456 0.000 1.342 31 H CB 2.975 32.884 29.762 0.245 0.000 1.983 31 H HN 0.509 nan 8.280 nan 0.000 0.503 32 P HA 0.051 nan 4.420 nan 0.000 0.286 32 P C 0.641 178.040 177.300 0.165 0.000 1.293 32 P CA -0.127 63.060 63.100 0.145 0.000 0.770 32 P CB 0.919 32.673 31.700 0.090 0.000 1.206 33 S N -2.479 113.036 115.700 -0.308 0.000 2.461 33 S HA -0.015 4.455 4.470 0.000 0.000 0.228 33 S C 0.499 175.084 174.600 -0.025 0.000 1.005 33 S CA 0.259 58.155 58.200 -0.507 0.000 0.942 33 S CB -0.878 61.526 63.200 -1.327 0.000 0.776 33 S HN 0.316 nan 8.310 nan 0.000 0.514 34 D N 1.585 121.959 120.400 -0.042 0.000 2.458 34 D HA 0.515 5.155 4.640 0.000 0.000 0.243 34 D C -0.527 175.785 176.300 0.021 0.000 1.146 34 D CA 0.502 54.479 54.000 -0.038 0.000 0.877 34 D CB 0.685 41.438 40.800 -0.079 0.000 1.176 34 D HN 0.414 nan 8.370 nan 0.000 0.461 35 I N 0.847 121.395 120.570 -0.037 0.000 2.842 35 I HA 0.169 4.339 4.170 0.000 0.000 0.297 35 I C -1.370 174.664 176.117 -0.139 0.000 1.380 35 I CA -0.639 60.595 61.300 -0.110 0.000 1.018 35 I CB 1.668 39.445 38.000 -0.372 0.000 1.311 35 I HN 0.194 nan 8.210 nan 0.000 0.439 36 E N 6.217 126.317 120.200 -0.167 0.000 2.158 36 E HA 0.641 4.991 4.350 0.000 0.000 0.271 36 E C -1.502 174.920 176.600 -0.297 0.000 0.911 36 E CA -0.849 55.443 56.400 -0.181 0.000 0.767 36 E CB 2.815 32.443 29.700 -0.119 0.000 1.120 36 E HN 0.244 nan 8.360 nan 0.000 0.405 37 V N 3.039 122.684 119.914 -0.448 0.000 2.623 37 V HA 0.326 4.446 4.120 0.000 0.000 0.304 37 V C -0.873 174.954 176.094 -0.444 0.000 1.054 37 V CA -0.889 61.035 62.300 -0.626 0.000 0.882 37 V CB 2.002 33.029 31.823 -1.326 0.000 1.002 37 V HN 0.700 nan 8.190 nan 0.000 0.424 38 D N 3.771 124.021 120.400 -0.251 0.000 2.575 38 D HA 0.605 5.245 4.640 0.000 0.000 0.236 38 D C -0.825 175.422 176.300 -0.089 0.000 1.075 38 D CA -0.382 53.543 54.000 -0.125 0.000 0.860 38 D CB 3.050 43.804 40.800 -0.076 0.000 1.475 38 D HN 0.296 nan 8.370 nan 0.000 0.474 39 L N 1.438 122.636 121.223 -0.042 0.000 2.307 39 L HA 0.485 4.826 4.340 0.000 0.000 0.282 39 L C -0.242 176.635 176.870 0.012 0.000 1.051 39 L CA -0.712 54.116 54.840 -0.019 0.000 0.804 39 L CB 1.046 43.086 42.059 -0.032 0.000 1.197 39 L HN 0.113 nan 8.230 nan 0.000 0.431 40 L N 3.574 124.818 121.223 0.034 0.000 2.329 40 L HA 0.531 4.871 4.340 0.000 0.000 0.279 40 L C -0.252 176.632 176.870 0.022 0.000 1.014 40 L CA -0.628 54.225 54.840 0.022 0.000 0.814 40 L CB 1.964 44.025 42.059 0.003 0.000 1.257 40 L HN 0.534 nan 8.230 nan 0.000 0.424 41 K N 3.619 123.990 120.400 -0.047 0.000 2.339 41 K HA 0.253 4.573 4.320 0.000 0.000 0.264 41 K C -0.400 176.082 176.600 -0.195 0.000 0.986 41 K CA -0.474 55.656 56.287 -0.262 0.000 0.866 41 K CB 0.635 33.050 32.500 -0.142 0.000 1.103 41 K HN 0.646 nan 8.250 nan 0.000 0.441 42 N N 3.335 121.897 118.700 -0.230 0.000 2.725 42 N HA -0.220 4.521 4.740 0.000 0.000 0.251 42 N C 0.542 176.012 175.510 -0.067 0.000 1.031 42 N CA 1.444 54.422 53.050 -0.121 0.000 0.720 42 N CB -1.255 37.169 38.487 -0.104 0.000 0.930 42 N HN 1.114 nan 8.380 nan 0.000 0.543 43 G N -1.037 107.731 108.800 -0.053 0.000 2.205 43 G HA2 -0.324 3.636 3.960 0.000 0.000 0.261 43 G HA3 -0.324 3.636 3.960 0.000 0.000 0.261 43 G C -0.229 174.656 174.900 -0.025 0.000 0.980 43 G CA 0.693 45.776 45.100 -0.028 0.000 0.632 43 G HN 0.583 nan 8.290 nan 0.000 0.533 44 E N 0.401 120.583 120.200 -0.030 0.000 2.166 44 E HA 0.414 4.764 4.350 0.000 0.000 0.275 44 E C 0.389 176.982 176.600 -0.011 0.000 0.941 44 E CA -0.964 55.424 56.400 -0.019 0.000 0.784 44 E CB 1.548 31.237 29.700 -0.019 0.000 1.115 44 E HN 0.358 nan 8.360 nan 0.000 0.399 45 R N 3.616 124.111 120.500 -0.008 0.000 2.502 45 R HA 0.042 4.382 4.340 0.000 0.000 0.292 45 R C -0.393 175.911 176.300 0.007 0.000 0.998 45 R CA 0.009 56.107 56.100 -0.003 0.000 1.056 45 R CB 0.121 30.416 30.300 -0.008 0.000 0.939 45 R HN 0.497 nan 8.270 nan 0.000 0.411 46 I N 4.297 124.877 120.570 0.017 0.000 2.474 46 I HA 0.042 4.212 4.170 0.000 0.000 0.287 46 I C 0.697 176.823 176.117 0.014 0.000 1.048 46 I CA 0.089 61.405 61.300 0.026 0.000 1.383 46 I CB 1.190 39.216 38.000 0.043 0.000 1.412 46 I HN 0.607 nan 8.210 nan 0.000 0.531 47 E N 5.305 125.512 120.200 0.012 0.000 2.312 47 E HA 0.238 4.588 4.350 0.000 0.000 0.259 47 E C -0.179 176.420 176.600 -0.001 0.000 1.122 47 E CA -0.760 55.644 56.400 0.006 0.000 0.922 47 E CB 0.495 30.198 29.700 0.005 0.000 1.109 47 E HN 0.387 nan 8.360 nan 0.000 0.442 48 K N -1.136 119.259 120.400 -0.008 0.000 3.088 48 K HA -0.166 4.154 4.320 0.000 0.000 0.273 48 K C -0.637 175.932 176.600 -0.051 0.000 1.111 48 K CA 0.028 56.301 56.287 -0.024 0.000 0.803 48 K CB -1.952 30.540 32.500 -0.014 0.000 1.226 48 K HN 0.189 nan 8.250 nan 0.000 0.485 49 V N 1.620 121.507 119.914 -0.044 0.000 2.555 49 V HA 0.053 4.173 4.120 0.000 0.000 0.286 49 V C 0.900 176.901 176.094 -0.155 0.000 1.044 49 V CA 0.245 62.498 62.300 -0.078 0.000 1.026 49 V CB 1.178 33.009 31.823 0.014 0.000 0.981 49 V HN 0.182 nan 8.190 nan 0.000 0.480 50 E N 3.131 123.076 120.200 -0.426 0.000 2.243 50 E HA 0.723 5.073 4.350 0.000 0.000 0.260 50 E C -1.168 175.010 176.600 -0.702 0.000 0.985 50 E CA -0.772 55.264 56.400 -0.607 0.000 0.858 50 E CB 1.906 31.160 29.700 -0.742 0.000 1.210 50 E HN 0.973 nan 8.360 nan 0.000 0.411 51 H N -2.534 116.236 119.070 -0.499 0.000 3.016 51 H HA 0.432 4.988 4.556 0.000 0.000 0.362 51 H C -0.852 174.411 175.328 -0.108 0.000 1.233 51 H CA -1.113 54.652 56.048 -0.472 0.000 1.124 51 H CB 0.682 29.752 29.762 -1.154 0.000 1.850 51 H HN 0.429 nan 8.280 nan 0.000 0.549 52 S N 0.549 116.361 115.700 0.187 0.000 2.596 52 S HA 0.123 4.593 4.470 0.000 0.000 0.260 52 S C -0.299 174.416 174.600 0.192 0.000 1.336 52 S CA -0.675 57.631 58.200 0.177 0.000 0.993 52 S CB 0.368 63.686 63.200 0.196 0.000 0.923 52 S HN 0.666 nan 8.310 nan 0.000 0.567 53 D N 0.785 121.254 120.400 0.114 0.000 2.345 53 D HA 0.191 4.831 4.640 0.000 0.000 0.247 53 D C 0.070 176.399 176.300 0.049 0.000 1.108 53 D CA -0.383 53.671 54.000 0.089 0.000 0.894 53 D CB 0.512 41.341 40.800 0.048 0.000 1.203 53 D HN 0.483 nan 8.370 nan 0.000 0.430 54 L N 1.981 123.229 121.223 0.042 0.000 2.584 54 L HA 0.064 4.404 4.340 0.000 0.000 0.272 54 L C 0.197 177.055 176.870 -0.021 0.000 1.195 54 L CA 1.038 55.884 54.840 0.011 0.000 0.920 54 L CB 0.099 42.167 42.059 0.015 0.000 1.173 54 L HN 0.268 nan 8.230 nan 0.000 0.489 55 S N 3.856 119.440 115.700 -0.193 0.000 2.732 55 S HA 0.876 5.346 4.470 0.000 0.000 0.293 55 S C -1.137 173.245 174.600 -0.363 0.000 1.159 55 S CA -0.503 57.497 58.200 -0.335 0.000 0.847 55 S CB 0.949 63.861 63.200 -0.480 0.000 1.169 55 S HN 0.510 nan 8.310 nan 0.000 0.501 56 F N -0.568 119.198 119.950 -0.307 0.000 2.626 56 F HA 0.818 5.345 4.527 0.000 0.000 0.311 56 F C -0.214 175.597 175.800 0.019 0.000 1.088 56 F CA -0.912 56.946 58.000 -0.236 0.000 0.949 56 F CB 0.926 39.670 39.000 -0.427 0.000 1.322 56 F HN 0.376 nan 8.300 nan 0.000 0.461 57 S N 0.683 116.546 115.700 0.272 0.000 2.681 57 S HA 0.283 4.753 4.470 0.000 0.000 0.270 57 S C 0.917 175.491 174.600 -0.043 0.000 1.209 57 S CA -0.880 57.397 58.200 0.128 0.000 0.988 57 S CB 1.240 64.499 63.200 0.099 0.000 1.006 57 S HN 0.723 nan 8.310 nan 0.000 0.558 58 K N 0.933 121.248 120.400 -0.143 0.000 2.211 58 K HA -0.135 4.185 4.320 0.000 0.000 0.204 58 K C 0.921 177.236 176.600 -0.476 0.000 1.047 58 K CA 1.496 57.600 56.287 -0.304 0.000 0.935 58 K CB -0.234 32.145 32.500 -0.202 0.000 0.728 58 K HN 0.625 nan 8.250 nan 0.000 0.452 59 D N -1.324 118.911 120.400 -0.275 0.000 2.324 59 D HA -0.129 4.511 4.640 0.000 0.000 0.235 59 D C -0.200 176.040 176.300 -0.100 0.000 1.095 59 D CA -0.053 53.828 54.000 -0.200 0.000 0.871 59 D CB -0.491 40.279 40.800 -0.050 0.000 0.906 59 D HN 0.387 nan 8.370 nan 0.000 0.522 60 W N -0.068 121.201 121.300 -0.050 0.000 1.628 60 W HA -0.298 4.362 4.660 0.000 0.000 0.245 60 W C 0.437 176.745 176.519 -0.353 0.000 0.995 60 W CA 0.525 57.726 57.345 -0.241 0.000 0.424 60 W CB -2.457 26.824 29.460 -0.298 0.000 2.004 60 W HN 0.204 nan 8.180 nan 0.000 1.271 61 S N 0.670 116.348 115.700 -0.037 0.000 2.580 61 S HA 0.594 5.064 4.470 0.000 0.000 0.274 61 S C -0.186 174.223 174.600 -0.320 0.000 1.329 61 S CA -0.645 57.478 58.200 -0.127 0.000 1.036 61 S CB 0.890 64.086 63.200 -0.007 0.000 0.919 61 S HN 0.057 nan 8.310 nan 0.000 0.515 62 F N 1.481 121.204 119.950 -0.377 0.000 2.370 62 F HA 0.567 5.094 4.527 0.000 0.000 0.324 62 F C 0.219 175.637 175.800 -0.636 0.000 1.116 62 F CA -0.571 57.070 58.000 -0.599 0.000 1.123 62 F CB 0.767 39.217 39.000 -0.918 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.417 119.829 120.300 -0.091 0.000 2.544 63 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 63 Y C -2.091 173.933 175.900 0.206 0.000 1.062 63 Y CA -1.942 56.168 58.100 0.016 0.000 1.023 63 Y CB 1.140 39.596 38.460 -0.007 0.000 1.308 63 Y HN 0.475 nan 8.280 nan 0.000 0.457 64 L N 3.730 125.212 121.223 0.432 0.000 2.472 64 L HA 0.485 4.825 4.340 0.000 0.000 0.260 64 L C -1.682 175.482 176.870 0.490 0.000 0.963 64 L CA -1.045 54.031 54.840 0.394 0.000 0.829 64 L CB 2.561 44.826 42.059 0.343 0.000 1.348 64 L HN 0.733 nan 8.230 nan 0.000 0.408 65 L N 2.469 123.966 121.223 0.456 0.000 2.272 65 L HA 0.516 4.856 4.340 0.000 0.000 0.289 65 L C -1.241 175.822 176.870 0.322 0.000 1.032 65 L CA 0.093 55.219 54.840 0.476 0.000 0.810 65 L CB 0.689 42.976 42.059 0.381 0.000 1.205 65 L HN 0.254 nan 8.230 nan 0.000 0.422 66 Y N 5.605 126.073 120.300 0.279 0.000 2.342 66 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 66 Y C -0.557 175.441 175.900 0.163 0.000 1.067 66 Y CA -0.112 58.089 58.100 0.168 0.000 1.128 66 Y CB 1.289 39.788 38.460 0.064 0.000 1.200 66 Y HN 0.588 nan 8.280 nan 0.000 0.464 67 Y N -0.803 119.560 120.300 0.105 0.000 2.581 67 Y HA 0.748 5.298 4.550 0.000 0.000 0.337 67 Y C -1.039 174.909 175.900 0.080 0.000 1.108 67 Y CA -1.293 56.831 58.100 0.040 0.000 1.033 67 Y CB 1.748 40.218 38.460 0.017 0.000 1.318 67 Y HN 0.513 nan 8.280 nan 0.000 0.459 68 T N 1.275 115.925 114.554 0.160 0.000 2.932 68 T HA 0.258 4.608 4.350 0.000 0.000 0.318 68 T C -1.457 173.249 174.700 0.010 0.000 1.265 68 T CA -0.656 61.495 62.100 0.086 0.000 1.036 68 T CB 1.588 70.430 68.868 -0.042 0.000 1.209 68 T HN 0.921 nan 8.240 nan 0.000 0.484 69 E N 2.457 122.521 120.200 -0.227 0.000 2.442 69 E HA 0.428 4.778 4.350 0.000 0.000 0.262 69 E C -0.766 175.742 176.600 -0.154 0.000 1.004 69 E CA -0.001 56.025 56.400 -0.624 0.000 0.928 69 E CB 0.282 29.627 29.700 -0.592 0.000 0.937 69 E HN 0.428 nan 8.360 nan 0.000 0.446 70 F N 0.335 120.030 119.950 -0.425 0.000 2.713 70 F HA 0.461 4.988 4.527 0.000 0.000 0.311 70 F C -1.534 174.109 175.800 -0.262 0.000 1.141 70 F CA -1.251 56.554 58.000 -0.324 0.000 0.939 70 F CB 1.266 39.971 39.000 -0.492 0.000 1.325 70 F HN 0.119 nan 8.300 nan 0.000 0.453 71 T N 4.272 118.552 114.554 -0.458 0.000 2.912 71 T HA 0.474 4.824 4.350 0.000 0.000 0.326 71 T C -2.810 171.606 174.700 -0.474 0.000 1.080 71 T CA -1.108 60.696 62.100 -0.494 0.000 1.000 71 T CB 1.166 69.916 68.868 -0.197 0.000 1.008 71 T HN 0.451 nan 8.240 nan 0.000 0.473 72 P HA 0.298 nan 4.420 nan 0.000 0.272 72 P C -0.162 177.157 177.300 0.031 0.000 1.223 72 P CA -0.192 62.788 63.100 -0.200 0.000 0.784 72 P CB 0.696 32.363 31.700 -0.055 0.000 0.923 73 T N -3.075 111.590 114.554 0.184 0.000 2.831 73 T HA 0.261 4.611 4.350 0.000 0.000 0.287 73 T C 1.029 175.815 174.700 0.142 0.000 1.070 73 T CA -0.657 61.518 62.100 0.124 0.000 1.010 73 T CB 1.556 70.487 68.868 0.105 0.000 1.264 73 T HN 0.431 nan 8.240 nan 0.000 0.532 74 E N 0.642 120.894 120.200 0.087 0.000 2.077 74 E HA -0.192 4.158 4.350 0.000 0.000 0.193 74 E C 1.799 178.444 176.600 0.076 0.000 0.989 74 E CA 1.619 58.061 56.400 0.069 0.000 0.800 74 E CB -0.053 29.672 29.700 0.041 0.000 0.746 74 E HN 0.708 nan 8.360 nan 0.000 0.452 75 K N -0.345 120.101 120.400 0.076 0.000 2.202 75 K HA 0.062 4.382 4.320 0.000 0.000 0.201 75 K C 0.208 176.847 176.600 0.064 0.000 1.051 75 K CA 0.204 56.525 56.287 0.057 0.000 0.977 75 K CB 0.058 32.580 32.500 0.037 0.000 0.792 75 K HN -0.100 nan 8.250 nan 0.000 0.469 76 D N 3.038 123.491 120.400 0.089 0.000 2.458 76 D HA 0.044 4.684 4.640 0.000 0.000 0.243 76 D C -0.608 175.721 176.300 0.049 0.000 1.146 76 D CA 0.551 54.566 54.000 0.026 0.000 0.877 76 D CB 0.935 41.762 40.800 0.046 0.000 1.176 76 D HN 0.231 nan 8.370 nan 0.000 0.461 77 E N 1.688 121.840 120.200 -0.080 0.000 2.175 77 E HA 0.291 4.641 4.350 0.000 0.000 0.278 77 E C -0.696 175.806 176.600 -0.164 0.000 0.969 77 E CA -0.572 55.838 56.400 0.017 0.000 0.796 77 E CB 1.184 30.898 29.700 0.023 0.000 1.104 77 E HN 0.345 nan 8.360 nan 0.000 0.395 78 Y N 0.679 121.150 120.300 0.286 0.000 2.487 78 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 78 Y C 0.235 176.240 175.900 0.176 0.000 1.076 78 Y CA -0.615 57.600 58.100 0.191 0.000 1.115 78 Y CB 2.143 40.675 38.460 0.120 0.000 1.235 78 Y HN 0.608 nan 8.280 nan 0.000 0.468 79 A N 0.326 123.282 122.820 0.227 0.000 2.586 79 A HA 0.648 4.968 4.320 0.000 0.000 0.290 79 A C -1.974 175.655 177.584 0.075 0.000 1.086 79 A CA -0.738 51.389 52.037 0.150 0.000 0.665 79 A CB 1.044 20.103 19.000 0.099 0.000 1.279 79 A HN 0.817 nan 8.150 nan 0.000 0.423 80 c N 0.855 119.485 118.600 0.050 0.000 2.396 80 c HA 0.799 5.369 4.570 0.000 0.000 0.321 80 c C -0.100 173.976 174.090 -0.023 0.000 1.233 80 c CA -0.501 55.826 56.329 -0.003 0.000 1.440 80 c CB 0.401 42.910 42.510 -0.002 0.000 2.110 80 c HN 0.853 nan 8.230 nan 0.000 0.473 81 R N 5.130 125.596 120.500 -0.058 0.000 2.229 81 R HA 0.691 5.031 4.340 0.000 0.000 0.332 81 R C -1.543 174.689 176.300 -0.114 0.000 0.989 81 R CA -0.220 55.840 56.100 -0.065 0.000 0.842 81 R CB 1.028 31.294 30.300 -0.056 0.000 1.119 81 R HN 0.674 nan 8.270 nan 0.000 0.456 82 V N 4.830 124.681 119.914 -0.105 0.000 2.495 82 V HA 0.364 4.484 4.120 0.000 0.000 0.298 82 V C -0.267 175.765 176.094 -0.102 0.000 1.031 82 V CA -0.864 61.349 62.300 -0.144 0.000 0.871 82 V CB 1.696 33.426 31.823 -0.156 0.000 0.988 82 V HN 0.820 nan 8.190 nan 0.000 0.432 83 N N 2.328 120.963 118.700 -0.109 0.000 2.284 83 N HA 0.521 5.261 4.740 0.000 0.000 0.300 83 N C -1.451 174.045 175.510 -0.023 0.000 1.047 83 N CA -0.550 52.465 53.050 -0.059 0.000 0.821 83 N CB 1.426 39.876 38.487 -0.062 0.000 1.337 83 N HN 0.892 nan 8.380 nan 0.000 0.482 84 H N 2.181 121.183 119.070 -0.114 0.000 3.008 84 H HA 0.109 4.665 4.556 0.000 0.000 0.354 84 H C 0.165 175.465 175.328 -0.047 0.000 1.252 84 H CA -0.578 55.408 56.048 -0.103 0.000 1.117 84 H CB 2.111 31.799 29.762 -0.124 0.000 1.857 84 H HN 0.362 nan 8.280 nan 0.000 0.547 85 V N 2.596 122.200 119.914 -0.516 0.000 2.568 85 V HA -0.219 3.901 4.120 0.000 0.000 0.253 85 V C 2.093 178.135 176.094 -0.086 0.000 1.072 85 V CA 2.974 65.111 62.300 -0.272 0.000 1.084 85 V CB -0.647 30.997 31.823 -0.298 0.000 0.676 85 V HN 0.917 nan 8.190 nan 0.000 0.469 86 T N -1.997 112.587 114.554 0.051 0.000 3.113 86 T HA 0.120 4.470 4.350 0.000 0.000 0.263 86 T C 0.589 175.349 174.700 0.099 0.000 1.143 86 T CA 0.323 62.511 62.100 0.146 0.000 1.090 86 T CB -0.410 68.628 68.868 0.283 0.000 0.922 86 T HN 0.370 nan 8.240 nan 0.000 0.521 87 L N 1.472 122.741 121.223 0.077 0.000 2.307 87 L HA 0.398 4.738 4.340 0.000 0.000 0.284 87 L C 1.210 178.091 176.870 0.017 0.000 1.023 87 L CA -0.751 54.116 54.840 0.045 0.000 0.810 87 L CB 1.797 43.881 42.059 0.041 0.000 1.231 87 L HN 0.050 nan 8.230 nan 0.000 0.423 88 S N 1.496 117.204 115.700 0.014 0.000 2.368 88 S HA -0.116 4.354 4.470 0.000 0.000 0.225 88 S C 0.401 175.000 174.600 -0.002 0.000 1.030 88 S CA 0.996 59.199 58.200 0.005 0.000 0.999 88 S CB -0.109 63.095 63.200 0.007 0.000 0.844 88 S HN 0.763 nan 8.310 nan 0.000 0.459 89 Q N -0.092 119.708 119.800 -0.001 0.000 2.456 89 Q HA 0.551 4.891 4.340 0.000 0.000 0.284 89 Q C -3.452 172.543 176.000 -0.009 0.000 1.061 89 Q CA -2.600 53.199 55.803 -0.007 0.000 0.799 89 Q CB 0.751 29.486 28.738 -0.005 0.000 1.445 89 Q HN -0.131 nan 8.270 nan 0.000 0.411 90 P HA -0.038 nan 4.420 nan 0.000 0.265 90 P C -1.206 176.084 177.300 -0.017 0.000 1.187 90 P CA 0.153 63.238 63.100 -0.024 0.000 0.766 90 P CB 0.426 32.108 31.700 -0.030 0.000 0.820 91 K N 3.220 123.607 120.400 -0.022 0.000 2.213 91 K HA 0.452 4.772 4.320 0.000 0.000 0.270 91 K C -0.764 175.828 176.600 -0.014 0.000 1.002 91 K CA -0.521 55.758 56.287 -0.012 0.000 0.868 91 K CB 0.362 32.856 32.500 -0.011 0.000 1.093 91 K HN 0.381 nan 8.250 nan 0.000 0.454 92 I N 4.690 125.261 120.570 0.001 0.000 2.362 92 I HA 0.228 4.398 4.170 0.000 0.000 0.289 92 I C -0.842 175.293 176.117 0.029 0.000 0.994 92 I CA -1.054 60.251 61.300 0.009 0.000 1.158 92 I CB 1.894 39.900 38.000 0.010 0.000 1.315 92 I HN 0.240 nan 8.210 nan 0.000 0.451 93 V N 6.838 126.778 119.914 0.044 0.000 2.384 93 V HA 0.323 4.444 4.120 0.000 0.000 0.287 93 V C 0.116 176.275 176.094 0.109 0.000 1.020 93 V CA -0.942 61.401 62.300 0.073 0.000 0.850 93 V CB 1.522 33.394 31.823 0.081 0.000 0.987 93 V HN 0.630 nan 8.190 nan 0.000 0.436 94 K N 3.110 123.580 120.400 0.118 0.000 2.237 94 K HA 0.193 4.513 4.320 0.000 0.000 0.270 94 K C -0.506 176.245 176.600 0.252 0.000 1.015 94 K CA -0.460 55.926 56.287 0.164 0.000 0.949 94 K CB 1.060 33.630 32.500 0.117 0.000 0.976 94 K HN 0.667 nan 8.250 nan 0.000 0.472 95 W N 3.958 125.322 121.300 0.108 0.000 2.368 95 W HA 0.027 4.687 4.660 0.000 0.000 0.316 95 W C -0.517 176.077 176.519 0.126 0.000 1.375 95 W CA -0.089 57.331 57.345 0.125 0.000 1.261 95 W CB 0.285 29.838 29.460 0.156 0.000 1.298 95 W HN 0.420 nan 8.180 nan 0.000 0.539 96 D N 5.456 125.744 120.400 -0.185 0.000 2.425 96 D HA 0.209 4.849 4.640 0.000 0.000 0.240 96 D C 1.217 177.201 176.300 -0.526 0.000 1.080 96 D CA -0.406 53.390 54.000 -0.340 0.000 0.836 96 D CB 1.048 41.787 40.800 -0.101 0.000 1.125 96 D HN 0.566 nan 8.370 nan 0.000 0.525 97 R N 1.738 121.778 120.500 -0.767 0.000 2.204 97 R HA -0.148 4.192 4.340 0.000 0.000 0.253 97 R C 0.107 176.326 176.300 -0.134 0.000 1.172 97 R CA 1.376 57.179 56.100 -0.494 0.000 0.994 97 R CB 0.200 30.267 30.300 -0.389 0.000 0.874 97 R HN 0.439 nan 8.270 nan 0.000 0.462 98 D N -0.985 119.349 120.400 -0.110 0.000 2.525 98 D HA 0.145 4.785 4.640 0.000 0.000 0.229 98 D C 0.150 176.449 176.300 -0.002 0.000 1.202 98 D CA 0.323 54.304 54.000 -0.032 0.000 0.828 98 D CB 0.553 41.330 40.800 -0.038 0.000 1.008 98 D HN 0.032 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.616 119.600 0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.332 55.300 0.054 0.000 0.988 99 M CB 0.000 32.634 32.600 0.057 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411