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 2h4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFFQFAEMIV KMTGXKEAVH SYAIYGCYcG WGGQGKPQDA TDRccFVHDC DATA SEQUENCE cYGTVNXDcX NXXXXXXPKM ATYSYSFENG DIVcGDXNNL cLKTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYENY AIXSHCTEES EQC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.789 175.510 0.465 0.000 1.280 1 N CA 0.000 53.160 53.050 0.184 0.000 0.885 1 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 2 F N -1.025 119.060 119.950 0.226 0.000 2.134 2 F HA -0.021 4.502 4.527 -0.007 0.000 0.299 2 F C 1.463 177.396 175.800 0.222 0.000 1.097 2 F CA 0.409 58.565 58.000 0.260 0.000 1.264 2 F CB -0.330 38.739 39.000 0.115 0.000 1.001 2 F HN 0.212 nan 8.300 nan 0.000 0.479 3 F N 1.574 121.680 119.950 0.261 0.000 2.043 3 F HA -0.317 4.211 4.527 0.002 0.000 0.297 3 F C 2.606 178.483 175.800 0.128 0.000 1.118 3 F CA 1.676 59.760 58.000 0.141 0.000 1.202 3 F CB -1.279 37.756 39.000 0.059 0.000 0.965 3 F HN 0.030 nan 8.300 nan 0.000 0.482 4 Q N -1.536 118.473 119.800 0.348 0.000 2.084 4 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 4 Q C 2.216 178.369 176.000 0.255 0.000 0.978 4 Q CA 1.697 57.609 55.803 0.183 0.000 0.844 4 Q CB -0.601 28.107 28.738 -0.051 0.000 0.898 4 Q HN 0.425 nan 8.270 nan 0.000 0.426 5 F N 1.235 121.322 119.950 0.229 0.000 2.186 5 F HA -0.030 4.500 4.527 0.006 0.000 0.299 5 F C 2.071 177.890 175.800 0.032 0.000 1.090 5 F CA 0.947 59.039 58.000 0.153 0.000 1.307 5 F CB -0.544 38.592 39.000 0.227 0.000 1.019 5 F HN -0.024 nan 8.300 nan 0.000 0.489 6 A N 0.249 123.016 122.820 -0.089 0.000 1.877 6 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 6 A C 1.965 179.444 177.584 -0.175 0.000 1.186 6 A CA 1.697 53.595 52.037 -0.232 0.000 0.620 6 A CB -0.805 18.187 19.000 -0.014 0.000 0.822 6 A HN 0.334 nan 8.150 nan 0.000 0.443 7 E N -0.369 119.800 120.200 -0.052 0.000 2.331 7 E HA -0.122 4.227 4.350 -0.001 0.000 0.199 7 E C 1.838 178.349 176.600 -0.149 0.000 1.008 7 E CA 0.928 57.297 56.400 -0.053 0.000 0.843 7 E CB -0.435 29.290 29.700 0.041 0.000 0.761 7 E HN 0.707 nan 8.360 nan 0.000 0.507 8 M N -0.865 118.609 119.600 -0.210 0.000 2.287 8 M HA 0.064 4.543 4.480 -0.001 0.000 0.266 8 M C 1.897 178.036 176.300 -0.269 0.000 1.079 8 M CA 0.795 55.939 55.300 -0.259 0.000 1.146 8 M CB 0.021 32.521 32.600 -0.166 0.000 1.374 8 M HN 0.078 nan 8.290 nan 0.000 0.435 9 I N -0.711 119.652 120.570 -0.346 0.000 2.286 9 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 9 I C 1.860 177.832 176.117 -0.241 0.000 1.104 9 I CA 0.706 61.794 61.300 -0.354 0.000 1.397 9 I CB -0.333 37.340 38.000 -0.544 0.000 1.072 9 I HN -0.040 nan 8.210 nan 0.000 0.417 10 V N 1.210 120.996 119.914 -0.212 0.000 3.546 10 V HA -0.095 4.025 4.120 -0.001 0.000 0.272 10 V C 1.366 177.360 176.094 -0.166 0.000 1.228 10 V CA 1.252 63.469 62.300 -0.138 0.000 1.184 10 V CB -0.997 30.769 31.823 -0.095 0.000 0.886 10 V HN 0.308 nan 8.190 nan 0.000 0.508 11 K N -0.678 119.567 120.400 -0.259 0.000 2.706 11 K HA 0.390 4.709 4.320 -0.001 0.000 0.203 11 K C 0.330 176.659 176.600 -0.451 0.000 1.102 11 K CA -0.019 56.005 56.287 -0.439 0.000 1.058 11 K CB 1.194 33.292 32.500 -0.669 0.000 0.779 11 K HN 0.321 nan 8.250 nan 0.000 0.483 12 M N -1.324 118.152 119.600 -0.205 0.000 1.899 12 M HA 0.120 4.600 4.480 -0.001 0.000 0.358 12 M C -0.637 175.641 176.300 -0.037 0.000 0.844 12 M CA 0.841 56.091 55.300 -0.083 0.000 1.164 12 M CB 1.306 33.856 32.600 -0.082 0.000 2.268 12 M HN -0.208 nan 8.290 nan 0.000 0.789 13 T N 0.985 115.505 114.554 -0.056 0.000 3.141 13 T HA 0.634 4.983 4.350 -0.001 0.000 0.377 13 T C 0.125 174.814 174.700 -0.019 0.000 1.258 13 T CA -0.110 61.981 62.100 -0.015 0.000 1.263 13 T CB 0.468 69.349 68.868 0.022 0.000 1.066 13 T HN 0.662 nan 8.240 nan 0.000 0.546 17 E N 0.507 120.699 120.200 -0.014 0.000 2.351 17 E HA 0.079 4.429 4.350 -0.001 0.000 0.253 17 E C -0.106 176.516 176.600 0.037 0.000 1.125 17 E CA 0.148 56.548 56.400 -0.000 0.000 0.561 17 E CB -0.228 29.469 29.700 -0.005 0.000 1.082 17 E HN 0.326 nan 8.360 nan 0.000 0.418 18 A N 1.153 124.000 122.820 0.044 0.000 2.067 18 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 18 A C 0.980 178.687 177.584 0.205 0.000 1.158 18 A CA 0.851 53.000 52.037 0.186 0.000 0.661 18 A CB 0.073 19.084 19.000 0.019 0.000 0.801 18 A HN 0.238 nan 8.150 nan 0.000 0.452 19 V N 0.889 120.856 119.914 0.088 0.000 2.400 19 V HA 0.183 4.303 4.120 -0.001 0.000 0.263 19 V C 0.679 176.869 176.094 0.159 0.000 1.026 19 V CA 1.465 63.825 62.300 0.100 0.000 1.077 19 V CB -1.477 30.376 31.823 0.050 0.000 1.054 19 V HN 0.760 nan 8.190 nan 0.000 0.477 20 H N 1.429 120.544 119.070 0.075 0.000 1.804 20 H HA -0.192 4.363 4.556 -0.001 0.000 0.115 20 H C 2.154 177.502 175.328 0.032 0.000 1.152 20 H CA 0.532 56.607 56.048 0.044 0.000 0.415 20 H CB -0.635 29.129 29.762 0.004 0.000 0.316 20 H HN 0.458 nan 8.280 nan 0.000 0.207 21 S N 0.440 116.159 115.700 0.033 0.000 2.372 21 S HA -0.213 4.256 4.470 -0.001 0.000 0.227 21 S C 1.343 175.870 174.600 -0.121 0.000 1.044 21 S CA 2.310 60.425 58.200 -0.141 0.000 1.050 21 S CB -0.363 62.508 63.200 -0.549 0.000 0.901 21 S HN 0.365 nan 8.310 nan 0.000 0.447 22 Y N 0.432 120.817 120.300 0.141 0.000 2.482 22 Y HA 0.452 5.002 4.550 -0.001 0.000 0.270 22 Y C 2.118 178.100 175.900 0.137 0.000 1.152 22 Y CA -0.123 58.036 58.100 0.098 0.000 1.292 22 Y CB -0.522 37.929 38.460 -0.015 0.000 1.070 22 Y HN 0.234 nan 8.280 nan 0.000 0.528 23 A N 0.281 123.265 122.820 0.274 0.000 2.070 23 A HA 0.027 4.346 4.320 -0.001 0.000 0.220 23 A C 0.919 178.686 177.584 0.304 0.000 1.159 23 A CA 1.200 53.404 52.037 0.278 0.000 0.656 23 A CB -0.289 18.870 19.000 0.265 0.000 0.800 23 A HN 0.454 nan 8.150 nan 0.000 0.453 24 I N -1.861 118.865 120.570 0.259 0.000 2.574 24 I HA 0.408 4.577 4.170 -0.001 0.000 0.263 24 I C -1.572 174.674 176.117 0.214 0.000 1.292 24 I CA -0.655 60.788 61.300 0.238 0.000 1.079 24 I CB 0.594 38.709 38.000 0.191 0.000 1.388 24 I HN 0.194 nan 8.210 nan 0.000 0.485 25 Y N 5.628 125.951 120.300 0.037 0.000 2.665 25 Y HA 0.773 5.321 4.550 -0.003 0.000 0.336 25 Y C 1.172 176.947 175.900 -0.208 0.000 1.085 25 Y CA 0.771 58.807 58.100 -0.106 0.000 1.096 25 Y CB 1.808 40.202 38.460 -0.111 0.000 1.301 25 Y HN 0.632 nan 8.280 nan 0.000 0.493 26 G N 0.847 109.005 108.800 -1.070 0.000 2.627 26 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.400 26 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.400 26 G C 0.683 175.261 174.900 -0.537 0.000 1.334 26 G CA 1.226 45.762 45.100 -0.939 0.000 0.960 26 G HN 1.030 nan 8.290 nan 0.000 0.533 27 C N -2.461 116.707 119.300 -0.219 0.000 3.188 27 C HA 0.502 4.962 4.460 -0.001 0.000 0.315 27 C C 1.305 176.112 174.990 -0.306 0.000 1.285 27 C CA 0.338 59.255 59.018 -0.168 0.000 1.729 27 C CB -0.646 26.969 27.740 -0.208 0.000 2.257 27 C HN 0.495 nan 8.230 nan 0.000 0.645 28 Y N -1.275 119.072 120.300 0.078 0.000 2.707 28 Y HA 0.233 4.777 4.550 -0.011 0.000 0.249 28 Y C 1.843 177.823 175.900 0.133 0.000 1.166 28 Y CA -0.310 57.868 58.100 0.130 0.000 1.184 28 Y CB -0.334 38.249 38.460 0.205 0.000 1.240 28 Y HN 0.241 nan 8.280 nan 0.000 0.547 29 c N -0.798 117.956 118.600 0.256 0.000 2.519 29 c HA 0.395 4.965 4.570 -0.001 0.000 0.281 29 c C 2.064 176.286 174.090 0.221 0.000 1.331 29 c CA 1.281 57.769 56.329 0.266 0.000 1.725 29 c CB -0.618 42.114 42.510 0.369 0.000 2.079 29 c HN 0.722 nan 8.230 nan 0.000 0.496 30 G N -1.931 107.002 108.800 0.222 0.000 3.387 30 G HA2 0.293 4.253 3.960 -0.001 0.000 0.194 30 G HA3 0.293 4.253 3.960 -0.001 0.000 0.194 30 G C -1.262 173.776 174.900 0.229 0.000 1.417 30 G CA -0.286 44.965 45.100 0.252 0.000 0.777 30 G HN 0.330 nan 8.290 nan 0.000 0.721 31 W N 2.355 123.697 121.300 0.069 0.000 1.564 31 W HA 0.562 5.230 4.660 0.012 0.000 0.480 31 W C 0.779 177.325 176.519 0.045 0.000 0.699 31 W CA 0.341 57.720 57.345 0.057 0.000 1.985 31 W CB 0.195 29.692 29.460 0.062 0.000 1.738 31 W HN 0.689 nan 8.180 nan 0.000 0.218 32 G N -0.552 108.331 108.800 0.139 0.000 3.453 32 G HA2 0.488 4.447 3.960 -0.001 0.000 0.165 32 G HA3 0.488 4.447 3.960 -0.001 0.000 0.165 32 G C 0.363 175.241 174.900 -0.037 0.000 1.220 32 G CA 0.118 45.252 45.100 0.056 0.000 1.305 32 G HN 0.644 nan 8.290 nan 0.000 0.695 33 G N -0.299 108.386 108.800 -0.192 0.000 2.600 33 G HA2 0.270 4.229 3.960 -0.001 0.000 0.251 33 G HA3 0.270 4.229 3.960 -0.001 0.000 0.251 33 G C -0.261 174.437 174.900 -0.336 0.000 1.142 33 G CA 0.941 45.873 45.100 -0.280 0.000 0.994 33 G HN 1.075 nan 8.290 nan 0.000 0.511 34 Q N -0.450 118.985 119.800 -0.609 0.000 2.313 34 Q HA 0.595 4.935 4.340 -0.001 0.000 0.260 34 Q C 0.401 176.238 176.000 -0.271 0.000 0.972 34 Q CA 0.415 56.060 55.803 -0.263 0.000 0.886 34 Q CB 1.578 30.252 28.738 -0.106 0.000 1.373 34 Q HN 2.161 nan 8.270 nan 0.000 0.416 35 G N 2.629 111.397 108.800 -0.053 0.000 2.378 35 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.198 35 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.198 35 G C -1.673 173.318 174.900 0.151 0.000 1.223 35 G CA -0.271 44.839 45.100 0.016 0.000 1.088 35 G HN 0.764 nan 8.290 nan 0.000 0.530 36 K N 0.134 120.584 120.400 0.084 0.000 2.345 36 K HA 0.637 4.956 4.320 -0.001 0.000 0.255 36 K C -3.091 173.517 176.600 0.013 0.000 0.934 36 K CA -1.844 54.453 56.287 0.016 0.000 0.801 36 K CB 2.669 35.132 32.500 -0.062 0.000 1.137 36 K HN 0.254 nan 8.250 nan 0.000 0.424 37 P HA -0.134 nan 4.420 nan 0.000 0.257 37 P C -0.102 177.137 177.300 -0.102 0.000 1.153 37 P CA 0.584 63.662 63.100 -0.035 0.000 0.762 37 P CB 0.319 31.935 31.700 -0.141 0.000 0.743 38 Q N 1.885 121.568 119.800 -0.195 0.000 2.432 38 Q HA -0.020 4.320 4.340 -0.001 0.000 0.205 38 Q C 0.202 176.059 176.000 -0.238 0.000 0.945 38 Q CA 0.737 56.316 55.803 -0.372 0.000 0.924 38 Q CB -0.033 28.137 28.738 -0.946 0.000 1.016 38 Q HN 0.659 nan 8.270 nan 0.000 0.503 39 D N -3.678 116.664 120.400 -0.095 0.000 2.896 39 D HA 0.097 4.737 4.640 -0.001 0.000 0.326 39 D C 0.138 176.465 176.300 0.044 0.000 1.348 39 D CA 0.006 54.005 54.000 -0.003 0.000 0.746 39 D CB -0.393 40.432 40.800 0.042 0.000 1.307 39 D HN -0.128 nan 8.370 nan 0.000 0.447 40 A N 0.147 123.000 122.820 0.055 0.000 1.870 40 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 40 A C 2.097 179.720 177.584 0.066 0.000 1.286 40 A CA 3.947 56.016 52.037 0.055 0.000 0.682 40 A CB -1.918 17.116 19.000 0.055 0.000 0.844 40 A HN 0.731 nan 8.150 nan 0.000 0.460 41 T N -0.622 113.976 114.554 0.072 0.000 2.680 41 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 41 T C 1.645 176.419 174.700 0.123 0.000 1.033 41 T CA 2.043 64.181 62.100 0.063 0.000 1.152 41 T CB -0.535 68.259 68.868 -0.123 0.000 0.859 41 T HN 0.566 nan 8.240 nan 0.000 0.452 42 D N 0.290 120.794 120.400 0.173 0.000 2.091 42 D HA -0.027 4.612 4.640 -0.001 0.000 0.199 42 D C 2.390 178.781 176.300 0.150 0.000 0.980 42 D CA 0.664 54.772 54.000 0.181 0.000 0.831 42 D CB -0.039 40.814 40.800 0.088 0.000 0.987 42 D HN 0.194 nan 8.370 nan 0.000 0.460 43 R N 0.240 120.794 120.500 0.091 0.000 2.200 43 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 43 R C 2.381 178.760 176.300 0.132 0.000 1.127 43 R CA 0.467 56.626 56.100 0.099 0.000 0.989 43 R CB -1.384 28.948 30.300 0.053 0.000 0.869 43 R HN 0.336 nan 8.270 nan 0.000 0.459 44 c N 0.164 118.816 118.600 0.087 0.000 2.541 44 c HA -0.047 4.522 4.570 -0.001 0.000 0.282 44 c C 3.043 177.162 174.090 0.048 0.000 1.263 44 c CA 0.282 56.635 56.329 0.040 0.000 1.709 44 c CB -0.986 41.523 42.510 -0.001 0.000 2.097 44 c HN 0.543 nan 8.230 nan 0.000 0.480 45 c N 0.657 119.311 118.600 0.090 0.000 2.403 45 c HA -0.177 4.393 4.570 -0.001 0.000 0.279 45 c C 2.410 176.584 174.090 0.141 0.000 1.269 45 c CA 1.326 57.733 56.329 0.129 0.000 1.774 45 c CB -1.815 40.826 42.510 0.218 0.000 1.993 45 c HN 0.679 nan 8.230 nan 0.000 0.496 46 F N 1.604 121.530 119.950 -0.040 0.000 2.039 46 F HA -0.105 4.422 4.527 -0.001 0.000 0.294 46 F C 2.253 177.924 175.800 -0.215 0.000 1.130 46 F CA 1.802 59.623 58.000 -0.299 0.000 1.189 46 F CB -0.890 37.799 39.000 -0.518 0.000 0.983 46 F HN 0.010 nan 8.300 nan 0.000 0.471 47 V N 1.058 120.784 119.914 -0.313 0.000 2.660 47 V HA -0.338 3.781 4.120 -0.001 0.000 0.257 47 V C 2.550 178.468 176.094 -0.293 0.000 1.088 47 V CA 2.232 64.316 62.300 -0.359 0.000 1.106 47 V CB -1.273 30.489 31.823 -0.100 0.000 0.686 47 V HN 0.590 nan 8.190 nan 0.000 0.481 48 H N 0.261 119.130 119.070 -0.335 0.000 2.299 48 H HA -0.149 4.412 4.556 0.009 0.000 0.302 48 H C 1.989 177.045 175.328 -0.453 0.000 1.078 48 H CA 1.732 57.540 56.048 -0.400 0.000 1.323 48 H CB 0.161 29.664 29.762 -0.431 0.000 1.381 48 H HN 0.403 nan 8.280 nan 0.000 0.498 49 D N 0.145 120.248 120.400 -0.496 0.000 2.264 49 D HA -0.109 4.531 4.640 -0.001 0.000 0.208 49 D C 2.368 178.474 176.300 -0.323 0.000 0.966 49 D CA 0.738 54.475 54.000 -0.439 0.000 0.864 49 D CB -0.370 40.293 40.800 -0.228 0.000 0.933 49 D HN 0.405 nan 8.370 nan 0.000 0.499 50 C N 0.176 119.227 119.300 -0.414 0.000 2.508 50 C HA -0.084 4.376 4.460 -0.001 0.000 0.280 50 C C 2.953 177.817 174.990 -0.210 0.000 1.262 50 C CA -0.273 58.551 59.018 -0.324 0.000 1.706 50 C CB -1.156 26.333 27.740 -0.418 0.000 2.078 50 C HN 0.444 nan 8.230 nan 0.000 0.480 51 c N 0.120 118.586 118.600 -0.223 0.000 2.375 51 c HA -0.224 4.346 4.570 -0.001 0.000 0.274 51 c C 2.633 176.691 174.090 -0.053 0.000 1.190 51 c CA 1.459 57.707 56.329 -0.135 0.000 1.775 51 c CB -1.565 40.861 42.510 -0.141 0.000 2.067 51 c HN 0.650 nan 8.230 nan 0.000 0.463 52 Y N 1.090 121.182 120.300 -0.347 0.000 2.133 52 Y HA 0.055 4.598 4.550 -0.012 0.000 0.287 52 Y C 2.613 178.391 175.900 -0.203 0.000 1.134 52 Y CA 1.483 59.397 58.100 -0.310 0.000 1.133 52 Y CB -1.409 36.803 38.460 -0.412 0.000 0.987 52 Y HN 0.385 nan 8.280 nan 0.000 0.502 53 G N -0.620 108.165 108.800 -0.025 0.000 2.553 53 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.218 53 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.218 53 G C 1.774 176.636 174.900 -0.063 0.000 1.195 53 G CA 2.468 47.536 45.100 -0.054 0.000 0.779 53 G HN 0.467 nan 8.290 nan 0.000 0.577 54 T N -0.816 113.695 114.554 -0.071 0.000 2.803 54 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 54 T C 1.267 175.928 174.700 -0.065 0.000 1.052 54 T CA 0.826 62.887 62.100 -0.064 0.000 1.136 54 T CB -0.636 68.193 68.868 -0.065 0.000 0.864 54 T HN 0.038 nan 8.240 nan 0.000 0.467 55 V N 3.857 123.723 119.914 -0.081 0.000 2.420 55 V HA 0.142 4.261 4.120 -0.001 0.000 0.274 55 V C 0.303 176.347 176.094 -0.083 0.000 1.003 55 V CA -0.243 62.002 62.300 -0.092 0.000 1.092 55 V CB -0.748 30.991 31.823 -0.139 0.000 1.002 55 V HN 0.513 nan 8.190 nan 0.000 0.473 69 K N -0.570 119.714 120.400 -0.194 0.000 2.296 69 K HA 0.144 4.463 4.320 -0.001 0.000 0.200 69 K C 1.583 178.078 176.600 -0.175 0.000 1.048 69 K CA 1.019 57.284 56.287 -0.037 0.000 0.966 69 K CB 0.071 32.593 32.500 0.036 0.000 0.754 69 K HN 0.058 nan 8.250 nan 0.000 0.466 70 M N -0.136 119.392 119.600 -0.120 0.000 2.730 70 M HA 0.264 4.743 4.480 -0.001 0.000 0.258 70 M C -0.046 176.234 176.300 -0.033 0.000 1.279 70 M CA 0.087 55.334 55.300 -0.089 0.000 1.183 70 M CB 0.581 33.138 32.600 -0.070 0.000 1.291 70 M HN -0.002 nan 8.290 nan 0.000 0.518 71 A N 0.994 123.802 122.820 -0.019 0.000 2.591 71 A HA 0.197 4.516 4.320 -0.001 0.000 0.244 71 A C -0.095 177.557 177.584 0.115 0.000 1.031 71 A CA 0.714 52.779 52.037 0.046 0.000 0.767 71 A CB -0.559 18.468 19.000 0.045 0.000 0.942 71 A HN 0.405 nan 8.150 nan 0.000 0.514 72 T N 4.116 118.716 114.554 0.078 0.000 2.874 72 T HA 0.509 4.858 4.350 -0.001 0.000 0.321 72 T C -0.315 174.411 174.700 0.043 0.000 1.075 72 T CA -0.023 62.079 62.100 0.004 0.000 0.966 72 T CB -0.189 68.672 68.868 -0.011 0.000 1.001 72 T HN 0.564 nan 8.240 nan 0.000 0.476 73 Y N 0.398 120.753 120.300 0.091 0.000 2.480 73 Y HA 0.824 5.373 4.550 -0.001 0.000 0.323 73 Y C 0.175 176.160 175.900 0.142 0.000 1.267 73 Y CA -1.424 56.735 58.100 0.098 0.000 1.336 73 Y CB 0.710 39.229 38.460 0.097 0.000 1.361 73 Y HN 0.286 nan 8.280 nan 0.000 0.518 74 S N 1.057 116.941 115.700 0.306 0.000 2.451 74 S HA 0.544 5.013 4.470 -0.001 0.000 0.301 74 S C -1.466 173.357 174.600 0.372 0.000 1.116 74 S CA -0.679 57.647 58.200 0.209 0.000 1.093 74 S CB 0.468 63.736 63.200 0.114 0.000 1.017 74 S HN 0.731 nan 8.310 nan 0.000 0.482 75 Y N -0.008 120.397 120.300 0.175 0.000 2.670 75 Y HA 0.814 5.365 4.550 0.001 0.000 0.334 75 Y C -0.983 175.003 175.900 0.145 0.000 1.185 75 Y CA -1.149 57.074 58.100 0.205 0.000 1.053 75 Y CB 0.938 39.589 38.460 0.319 0.000 1.298 75 Y HN 0.625 nan 8.280 nan 0.000 0.459 76 S N 1.571 117.243 115.700 -0.048 0.000 2.533 76 S HA 0.558 5.028 4.470 -0.001 0.000 0.271 76 S C -2.068 172.685 174.600 0.254 0.000 1.143 76 S CA -0.623 57.497 58.200 -0.133 0.000 0.891 76 S CB 1.489 64.650 63.200 -0.065 0.000 1.105 76 S HN 0.881 nan 8.310 nan 0.000 0.468 77 F N 2.944 122.940 119.950 0.077 0.000 2.309 77 F HA 0.465 4.992 4.527 -0.000 0.000 0.366 77 F C -0.197 175.639 175.800 0.061 0.000 1.104 77 F CA -1.035 57.050 58.000 0.142 0.000 1.179 77 F CB 0.328 39.437 39.000 0.182 0.000 1.437 77 F HN 0.748 nan 8.300 nan 0.000 0.528 78 E N 3.515 123.643 120.200 -0.120 0.000 2.186 78 E HA 0.304 4.654 4.350 -0.001 0.000 0.255 78 E C 0.200 176.669 176.600 -0.218 0.000 0.881 78 E CA -0.687 55.619 56.400 -0.157 0.000 0.752 78 E CB 1.007 30.674 29.700 -0.056 0.000 1.176 78 E HN 0.728 nan 8.360 nan 0.000 0.421 79 N N 2.559 121.094 118.700 -0.274 0.000 2.968 79 N HA -0.203 4.536 4.740 -0.001 0.000 0.199 79 N C 0.761 176.096 175.510 -0.292 0.000 0.935 79 N CA 0.458 53.379 53.050 -0.216 0.000 1.036 79 N CB -0.796 37.615 38.487 -0.128 0.000 1.008 79 N HN 0.949 nan 8.380 nan 0.000 0.568 80 G N 0.409 108.854 108.800 -0.591 0.000 2.168 80 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.197 80 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.197 80 G C -0.707 174.006 174.900 -0.312 0.000 0.997 80 G CA 0.363 45.113 45.100 -0.584 0.000 0.658 80 G HN 0.607 nan 8.290 nan 0.000 0.513 81 D N 0.322 120.549 120.400 -0.288 0.000 2.498 81 D HA 0.603 5.243 4.640 -0.001 0.000 0.247 81 D C 0.203 176.579 176.300 0.127 0.000 1.070 81 D CA -0.697 53.299 54.000 -0.007 0.000 0.842 81 D CB 1.075 41.866 40.800 -0.016 0.000 1.361 81 D HN 0.207 nan 8.370 nan 0.000 0.484 82 I N 3.126 123.873 120.570 0.295 0.000 2.315 82 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 82 I C -0.224 176.043 176.117 0.250 0.000 1.006 82 I CA -0.856 60.677 61.300 0.388 0.000 1.265 82 I CB 1.508 39.719 38.000 0.352 0.000 1.387 82 I HN 0.104 nan 8.210 nan 0.000 0.475 83 V N 5.063 125.133 119.914 0.259 0.000 2.715 83 V HA 0.394 4.513 4.120 -0.001 0.000 0.310 83 V C -0.210 176.022 176.094 0.230 0.000 1.054 83 V CA -0.724 61.686 62.300 0.183 0.000 0.928 83 V CB 1.900 33.794 31.823 0.118 0.000 1.007 83 V HN 0.775 nan 8.190 nan 0.000 0.437 84 c N 2.614 121.316 118.600 0.171 0.000 2.341 84 c HA 0.697 5.266 4.570 -0.001 0.000 0.338 84 c C 1.358 175.532 174.090 0.141 0.000 1.257 84 c CA 0.070 56.511 56.329 0.187 0.000 1.883 84 c CB 0.616 43.189 42.510 0.106 0.000 2.334 84 c HN 1.144 nan 8.230 nan 0.000 0.524 85 G N 1.464 110.360 108.800 0.160 0.000 3.519 85 G HA2 0.160 4.120 3.960 -0.001 0.000 0.269 85 G HA3 0.160 4.120 3.960 -0.001 0.000 0.269 85 G C 0.021 174.976 174.900 0.092 0.000 1.028 85 G CA -0.023 45.140 45.100 0.105 0.000 0.809 85 G HN 0.734 nan 8.290 nan 0.000 0.521 89 N N 4.301 123.014 118.700 0.022 0.000 2.202 89 N HA -0.090 4.649 4.740 -0.001 0.000 0.283 89 N C 1.898 177.412 175.510 0.007 0.000 1.391 89 N CA 0.302 53.361 53.050 0.014 0.000 0.910 89 N CB 0.002 38.501 38.487 0.019 0.000 1.267 89 N HN 0.483 nan 8.380 nan 0.000 0.493 90 L N 1.536 122.759 121.223 -0.001 0.000 2.283 90 L HA -0.247 4.092 4.340 -0.001 0.000 0.217 90 L C 2.324 179.182 176.870 -0.020 0.000 1.104 90 L CA 1.303 56.138 54.840 -0.009 0.000 0.772 90 L CB -1.140 40.913 42.059 -0.011 0.000 0.899 90 L HN 0.466 nan 8.230 nan 0.000 0.439 91 c N 0.007 118.594 118.600 -0.021 0.000 2.538 91 c HA 0.144 4.714 4.570 -0.001 0.000 0.281 91 c C 2.571 176.636 174.090 -0.041 0.000 1.320 91 c CA 0.084 56.390 56.329 -0.037 0.000 1.714 91 c CB -0.610 41.877 42.510 -0.038 0.000 2.095 91 c HN 0.560 nan 8.230 nan 0.000 0.497 92 L N 1.519 122.736 121.223 -0.010 0.000 2.191 92 L HA -0.054 4.286 4.340 -0.001 0.000 0.212 92 L C 2.322 179.188 176.870 -0.006 0.000 1.103 92 L CA 1.614 56.467 54.840 0.022 0.000 0.769 92 L CB -0.615 41.490 42.059 0.076 0.000 0.908 92 L HN 0.286 nan 8.230 nan 0.000 0.438 93 K N -1.309 119.083 120.400 -0.013 0.000 2.432 93 K HA -0.040 4.280 4.320 -0.001 0.000 0.196 93 K C 1.676 178.233 176.600 -0.072 0.000 1.038 93 K CA 1.141 57.413 56.287 -0.024 0.000 0.986 93 K CB -0.024 32.474 32.500 -0.003 0.000 0.782 93 K HN 0.226 nan 8.250 nan 0.000 0.485 94 T N -0.850 113.652 114.554 -0.087 0.000 2.953 94 T HA 0.013 4.363 4.350 -0.001 0.000 0.247 94 T C 1.651 176.264 174.700 -0.145 0.000 1.029 94 T CA 0.816 62.857 62.100 -0.098 0.000 1.144 94 T CB -0.136 68.685 68.868 -0.079 0.000 0.870 94 T HN -0.086 nan 8.240 nan 0.000 0.446 95 V N 1.478 121.281 119.914 -0.186 0.000 2.324 95 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 95 V C 2.810 178.682 176.094 -0.370 0.000 1.060 95 V CA 1.776 63.934 62.300 -0.237 0.000 1.042 95 V CB -0.798 30.890 31.823 -0.225 0.000 0.650 95 V HN 0.691 nan 8.190 nan 0.000 0.450 96 c N 0.088 118.309 118.600 -0.631 0.000 2.462 96 c HA -0.141 4.428 4.570 -0.001 0.000 0.278 96 c C 2.841 176.741 174.090 -0.317 0.000 1.253 96 c CA 1.580 57.395 56.329 -0.857 0.000 1.713 96 c CB -0.652 41.442 42.510 -0.693 0.000 2.049 96 c HN 0.666 nan 8.230 nan 0.000 0.477 97 E N 0.012 120.103 120.200 -0.181 0.000 2.130 97 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 97 E C 2.129 178.690 176.600 -0.065 0.000 0.998 97 E CA 2.101 58.450 56.400 -0.084 0.000 0.806 97 E CB -0.629 29.037 29.700 -0.057 0.000 0.738 97 E HN 0.766 nan 8.360 nan 0.000 0.459 98 c N 0.539 119.100 118.600 -0.065 0.000 2.442 98 c HA -0.111 4.459 4.570 -0.001 0.000 0.279 98 c C 2.217 176.289 174.090 -0.030 0.000 1.237 98 c CA 0.926 57.243 56.329 -0.019 0.000 1.722 98 c CB -1.009 41.527 42.510 0.044 0.000 2.056 98 c HN 0.507 nan 8.230 nan 0.000 0.469 99 D N 0.128 120.491 120.400 -0.062 0.000 2.104 99 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 99 D C 2.250 178.580 176.300 0.050 0.000 0.994 99 D CA 0.969 54.898 54.000 -0.118 0.000 0.830 99 D CB -0.528 40.316 40.800 0.073 0.000 0.959 99 D HN 0.458 nan 8.370 nan 0.000 0.452 100 R N 0.772 121.272 120.500 0.000 0.000 2.113 100 R HA -0.218 4.121 4.340 -0.001 0.000 0.231 100 R C 2.158 178.471 176.300 0.020 0.000 1.129 100 R CA 2.012 58.123 56.100 0.019 0.000 0.915 100 R CB -0.522 29.784 30.300 0.011 0.000 0.837 100 R HN 0.133 nan 8.270 nan 0.000 0.430 101 A N 0.801 123.622 122.820 0.002 0.000 1.903 101 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 101 A C 2.466 180.043 177.584 -0.012 0.000 1.191 101 A CA 2.441 54.476 52.037 -0.002 0.000 0.638 101 A CB -1.145 17.847 19.000 -0.012 0.000 0.823 101 A HN 0.691 nan 8.150 nan 0.000 0.451 102 A N -0.242 122.564 122.820 -0.023 0.000 1.884 102 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 102 A C 2.475 180.038 177.584 -0.035 0.000 1.197 102 A CA 2.741 54.750 52.037 -0.047 0.000 0.637 102 A CB -1.184 17.718 19.000 -0.164 0.000 0.827 102 A HN 1.368 nan 8.150 nan 0.000 0.450 103 A N -1.250 121.577 122.820 0.012 0.000 2.216 103 A HA 0.165 4.485 4.320 -0.001 0.000 0.214 103 A C 1.898 179.439 177.584 -0.072 0.000 1.160 103 A CA 1.228 53.211 52.037 -0.091 0.000 0.725 103 A CB -0.505 18.439 19.000 -0.095 0.000 0.784 103 A HN 0.543 nan 8.150 nan 0.000 0.472 104 I N -2.293 118.259 120.570 -0.030 0.000 3.265 104 I HA -0.096 4.073 4.170 -0.001 0.000 0.282 104 I C 2.368 178.475 176.117 -0.017 0.000 1.207 104 I CA 0.201 61.497 61.300 -0.006 0.000 1.449 104 I CB -0.109 37.901 38.000 0.017 0.000 1.121 104 I HN 0.446 nan 8.210 nan 0.000 0.442 105 c N 1.310 119.889 118.600 -0.035 0.000 2.453 105 c HA -0.072 4.497 4.570 -0.001 0.000 0.277 105 c C 2.606 176.668 174.090 -0.047 0.000 1.262 105 c CA 0.800 57.109 56.329 -0.033 0.000 1.718 105 c CB -0.784 41.701 42.510 -0.042 0.000 2.031 105 c HN 0.394 nan 8.230 nan 0.000 0.480 106 L N 0.481 121.636 121.223 -0.115 0.000 2.465 106 L HA 0.090 4.430 4.340 -0.001 0.000 0.224 106 L C 2.525 179.370 176.870 -0.042 0.000 1.145 106 L CA 1.103 55.850 54.840 -0.156 0.000 0.834 106 L CB -0.831 40.928 42.059 -0.499 0.000 0.944 106 L HN 0.581 nan 8.230 nan 0.000 0.451 107 G N -0.713 108.065 108.800 -0.035 0.000 2.473 107 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.212 107 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.212 107 G C 1.296 176.211 174.900 0.025 0.000 1.211 107 G CA -0.102 44.999 45.100 0.002 0.000 0.813 107 G HN 0.294 nan 8.290 nan 0.000 0.541 108 Q N 0.565 120.378 119.800 0.022 0.000 2.561 108 Q HA 0.034 4.374 4.340 -0.001 0.000 0.217 108 Q C 0.778 176.800 176.000 0.036 0.000 0.980 108 Q CA 0.354 56.174 55.803 0.029 0.000 0.927 108 Q CB 0.093 28.846 28.738 0.025 0.000 0.980 108 Q HN 0.376 nan 8.270 nan 0.000 0.525 109 N N -0.847 117.881 118.700 0.046 0.000 2.160 109 N HA 0.003 4.743 4.740 -0.001 0.000 0.226 109 N C 1.302 176.866 175.510 0.091 0.000 1.256 109 N CA 0.304 53.391 53.050 0.061 0.000 0.890 109 N CB 1.131 39.651 38.487 0.055 0.000 1.116 109 N HN 0.093 nan 8.380 nan 0.000 0.517 110 V N -0.346 119.625 119.914 0.095 0.000 2.794 110 V HA -0.241 3.878 4.120 -0.001 0.000 0.260 110 V C 1.308 177.467 176.094 0.108 0.000 1.103 110 V CA 1.837 64.207 62.300 0.116 0.000 1.125 110 V CB -1.047 30.819 31.823 0.071 0.000 0.702 110 V HN 0.215 nan 8.190 nan 0.000 0.494 111 N N 0.017 118.770 118.700 0.088 0.000 2.422 111 N HA -0.012 4.728 4.740 -0.001 0.000 0.181 111 N C 1.386 176.959 175.510 0.105 0.000 1.080 111 N CA 1.018 54.117 53.050 0.081 0.000 0.893 111 N CB -0.492 38.028 38.487 0.055 0.000 0.973 111 N HN 0.441 nan 8.380 nan 0.000 0.456 112 T N -0.770 113.855 114.554 0.119 0.000 3.067 112 T HA -0.023 4.326 4.350 -0.001 0.000 0.257 112 T C -0.154 174.651 174.700 0.175 0.000 1.105 112 T CA -0.181 61.992 62.100 0.122 0.000 1.104 112 T CB -0.404 68.523 68.868 0.098 0.000 0.925 112 T HN 0.263 nan 8.240 nan 0.000 0.498 113 Y N 3.592 123.926 120.300 0.057 0.000 2.865 113 Y HA 0.065 4.615 4.550 0.000 0.000 0.338 113 Y C 0.132 176.115 175.900 0.137 0.000 1.269 113 Y CA -0.918 57.216 58.100 0.058 0.000 1.585 113 Y CB -0.047 38.358 38.460 -0.090 0.000 1.224 113 Y HN 0.011 nan 8.280 nan 0.000 0.554 114 D N 5.736 126.255 120.400 0.197 0.000 2.454 114 D HA 0.115 4.755 4.640 -0.001 0.000 0.225 114 D C 0.637 177.047 176.300 0.184 0.000 1.081 114 D CA -0.432 53.672 54.000 0.173 0.000 0.864 114 D CB 0.690 41.544 40.800 0.090 0.000 1.040 114 D HN 0.607 nan 8.370 nan 0.000 0.517 115 K N 3.036 123.647 120.400 0.351 0.000 2.640 115 K HA -0.068 4.252 4.320 -0.001 0.000 0.193 115 K C -0.020 176.626 176.600 0.076 0.000 1.036 115 K CA 0.537 57.033 56.287 0.348 0.000 0.962 115 K CB 0.042 32.642 32.500 0.166 0.000 0.791 115 K HN 0.392 nan 8.250 nan 0.000 0.491 116 N N -0.310 118.329 118.700 -0.101 0.000 2.236 116 N HA -0.023 4.717 4.740 -0.001 0.000 0.196 116 N C -0.049 175.202 175.510 -0.431 0.000 1.114 116 N CA 0.292 53.180 53.050 -0.269 0.000 0.859 116 N CB 0.367 38.633 38.487 -0.369 0.000 0.982 116 N HN 0.199 nan 8.380 nan 0.000 0.493 117 Y N 1.186 121.282 120.300 -0.340 0.000 2.500 117 Y HA 0.191 4.742 4.550 0.002 0.000 0.246 117 Y C 0.796 176.274 175.900 -0.704 0.000 1.146 117 Y CA -0.882 56.772 58.100 -0.744 0.000 1.230 117 Y CB 0.291 37.976 38.460 -1.291 0.000 1.214 117 Y HN 0.076 nan 8.280 nan 0.000 0.526 118 E N -0.459 119.665 120.200 -0.126 0.000 2.345 118 E HA 0.112 4.462 4.350 -0.001 0.000 0.259 118 E C -0.236 176.409 176.600 0.074 0.000 1.117 118 E CA -0.524 55.901 56.400 0.042 0.000 0.913 118 E CB 0.329 30.142 29.700 0.188 0.000 1.057 118 E HN 0.033 nan 8.360 nan 0.000 0.432 119 N N 0.674 119.433 118.700 0.099 0.000 2.696 119 N HA -0.203 4.536 4.740 -0.001 0.000 0.256 119 N C -1.400 174.203 175.510 0.155 0.000 1.031 119 N CA 0.697 53.804 53.050 0.095 0.000 0.730 119 N CB -1.232 37.278 38.487 0.038 0.000 0.894 119 N HN 0.442 nan 8.380 nan 0.000 0.544 120 Y N 0.275 120.563 120.300 -0.020 0.000 2.326 120 Y HA 0.387 4.935 4.550 -0.003 0.000 0.333 120 Y C 1.399 177.320 175.900 0.034 0.000 1.240 120 Y CA 0.177 58.253 58.100 -0.041 0.000 1.365 120 Y CB 0.699 39.120 38.460 -0.065 0.000 1.289 120 Y HN 0.297 nan 8.280 nan 0.000 0.548 121 A N 4.332 127.057 122.820 -0.157 0.000 1.903 121 A HA 0.407 4.727 4.320 -0.001 0.000 0.217 121 A C 0.300 177.878 177.584 -0.010 0.000 1.387 121 A CA 1.408 53.427 52.037 -0.030 0.000 0.604 121 A CB -0.277 18.739 19.000 0.027 0.000 1.043 121 A HN 0.819 nan 8.150 nan 0.000 0.481 125 H N -0.306 118.634 119.070 -0.217 0.000 2.533 125 H HA 0.481 5.036 4.556 -0.002 0.000 0.271 125 H C 1.036 176.351 175.328 -0.021 0.000 1.000 125 H CA 0.722 56.685 56.048 -0.142 0.000 1.149 125 H CB -0.066 29.518 29.762 -0.296 0.000 1.375 125 H HN 0.324 nan 8.280 nan 0.000 0.582 126 C N -1.066 118.251 119.300 0.028 0.000 4.095 126 C HA 0.036 4.495 4.460 -0.001 0.000 0.327 126 C C 1.971 176.950 174.990 -0.018 0.000 1.811 126 C CA 0.186 59.223 59.018 0.031 0.000 1.785 126 C CB -0.378 27.388 27.740 0.043 0.000 3.120 126 C HN 0.573 nan 8.230 nan 0.000 0.621 127 T N 1.492 116.023 114.554 -0.038 0.000 3.093 127 T HA -0.153 4.197 4.350 -0.001 0.000 0.270 127 T C 0.691 175.378 174.700 -0.022 0.000 1.170 127 T CA 1.028 63.106 62.100 -0.037 0.000 1.072 127 T CB -0.445 68.390 68.868 -0.054 0.000 0.863 127 T HN 0.808 nan 8.240 nan 0.000 0.562 128 E N 2.240 122.431 120.200 -0.015 0.000 3.056 128 E HA 0.154 4.504 4.350 -0.001 0.000 0.275 128 E C 0.508 177.112 176.600 0.007 0.000 1.468 128 E CA -0.873 55.525 56.400 -0.004 0.000 1.219 128 E CB 0.186 29.887 29.700 0.001 0.000 1.119 128 E HN 0.371 nan 8.360 nan 0.000 0.710 129 E N 0.683 120.892 120.200 0.014 0.000 2.344 129 E HA -0.002 4.348 4.350 -0.001 0.000 0.270 129 E C -0.924 175.712 176.600 0.061 0.000 1.021 129 E CA -0.091 56.326 56.400 0.029 0.000 0.887 129 E CB 0.826 30.537 29.700 0.018 0.000 0.997 129 E HN 0.320 nan 8.360 nan 0.000 0.429 130 S N 4.788 120.546 115.700 0.096 0.000 3.036 130 S HA 0.057 4.527 4.470 -0.001 0.000 0.301 130 S C -0.214 174.497 174.600 0.185 0.000 1.205 130 S CA -0.377 57.947 58.200 0.208 0.000 0.999 130 S CB -0.120 63.201 63.200 0.202 0.000 1.337 130 S HN 0.475 nan 8.310 nan 0.000 0.515 131 E N 2.173 122.432 120.200 0.098 0.000 2.892 131 E HA -0.135 4.215 4.350 -0.001 0.000 0.273 131 E C 0.166 176.850 176.600 0.141 0.000 0.921 131 E CA 0.396 56.800 56.400 0.007 0.000 0.968 131 E CB 0.294 29.843 29.700 -0.252 0.000 0.941 131 E HN 0.418 nan 8.360 nan 0.000 0.492 132 Q N 0.871 120.741 119.800 0.117 0.000 2.396 132 Q HA 0.356 4.696 4.340 -0.001 0.000 0.221 132 Q C -0.322 175.795 176.000 0.194 0.000 1.025 132 Q CA -0.283 55.601 55.803 0.135 0.000 0.946 132 Q CB 0.994 29.776 28.738 0.073 0.000 1.224 132 Q HN 0.707 nan 8.270 nan 0.000 0.539 133 C N 0.000 119.370 119.300 0.116 0.000 2.653 133 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 133 C CA 0.000 59.053 59.018 0.059 0.000 1.963 133 C CB 0.000 27.683 27.740 -0.095 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568