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 3iv4_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGVAIK LSSIDQFEQV IEENKYVFVL KHSETCPISA NAYDQFNKFL DATA SEQUENCE YERDXDGYYL IVQQERDLSD YIAKKTNVKH ESPQAFYFVN GEXVWNRDHG DATA SEQUENCE DINVSSLAQA EE 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.325 175.510 -0.308 0.000 1.280 -5 N CA 0.000 52.941 53.050 -0.182 0.000 0.885 -5 N CB 0.000 38.419 38.487 -0.113 0.000 1.341 -4 L N 0.292 121.275 121.223 -0.400 0.000 2.476 -4 L HA 0.203 4.539 4.340 -0.008 0.000 0.255 -4 L C 0.522 177.031 176.870 -0.602 0.000 1.218 -4 L CA -0.199 54.339 54.840 -0.503 0.000 0.819 -4 L CB 0.086 41.689 42.059 -0.760 0.000 1.119 -4 L HN 0.440 nan 8.230 nan 0.000 0.485 -3 Y N -0.687 119.396 120.300 -0.362 0.000 2.467 -3 Y HA 0.203 4.748 4.550 -0.008 0.000 0.250 -3 Y C 0.149 176.039 175.900 -0.018 0.000 1.155 -3 Y CA -0.552 57.492 58.100 -0.093 0.000 1.249 -3 Y CB -0.014 38.429 38.460 -0.027 0.000 1.146 -3 Y HN 0.349 nan 8.280 nan 0.000 0.524 -2 F N 0.528 120.331 119.950 -0.244 0.000 3.048 -2 F HA -0.383 4.139 4.527 -0.008 0.000 0.269 -2 F C 0.673 176.441 175.800 -0.053 0.000 0.960 -2 F CA 0.870 58.577 58.000 -0.488 0.000 0.909 -2 F CB -1.891 36.886 39.000 -0.370 0.000 0.837 -2 F HN 0.191 nan 8.300 nan 0.000 0.768 -1 Q N -1.786 118.098 119.800 0.140 0.000 2.468 -1 Q HA -0.269 4.066 4.340 -0.008 0.000 0.256 -1 Q C 1.327 177.420 176.000 0.156 0.000 0.984 -1 Q CA 1.531 57.444 55.803 0.184 0.000 1.110 -1 Q CB -1.908 26.985 28.738 0.258 0.000 1.527 -1 Q HN 1.667 nan 8.270 nan 0.000 0.535 0 G N -0.040 108.868 108.800 0.180 0.000 2.341 0 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.292 0 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.292 0 G C 0.803 175.775 174.900 0.120 0.000 1.021 0 G CA 1.256 46.459 45.100 0.170 0.000 0.905 0 G HN 0.933 nan 8.290 nan 0.000 0.508 1 V N -3.490 116.485 119.914 0.102 0.000 2.720 1 V HA 0.390 4.505 4.120 -0.008 0.000 0.256 1 V C 1.619 177.686 176.094 -0.045 0.000 1.082 1 V CA 1.773 64.080 62.300 0.010 0.000 1.101 1 V CB -0.504 31.308 31.823 -0.019 0.000 0.693 1 V HN 1.775 nan 8.190 nan 0.000 0.479 2 A N 0.863 123.697 122.820 0.024 0.000 2.260 2 A HA 0.755 5.071 4.320 -0.008 0.000 0.312 2 A C -0.320 177.475 177.584 0.351 0.000 1.321 2 A CA -0.477 51.650 52.037 0.149 0.000 0.928 2 A CB -0.098 18.917 19.000 0.024 0.000 1.158 2 A HN 0.469 nan 8.150 nan 0.000 0.542 3 I N 2.245 122.954 120.570 0.232 0.000 2.377 3 I HA 0.266 4.432 4.170 -0.008 0.000 0.293 3 I C 0.471 176.692 176.117 0.173 0.000 0.987 3 I CA -0.542 60.873 61.300 0.192 0.000 1.185 3 I CB 1.763 39.760 38.000 -0.005 0.000 1.341 3 I HN 0.629 nan 8.210 nan 0.000 0.455 4 K N 6.573 126.953 120.400 -0.033 0.000 2.368 4 K HA 0.403 4.718 4.320 -0.008 0.000 0.282 4 K C -1.002 175.553 176.600 -0.076 0.000 1.035 4 K CA -0.310 55.718 56.287 -0.432 0.000 0.973 4 K CB 0.602 32.881 32.500 -0.368 0.000 0.957 4 K HN 0.519 nan 8.250 nan 0.000 0.474 5 L N 3.457 124.641 121.223 -0.066 0.000 2.307 5 L HA 0.208 4.543 4.340 -0.008 0.000 0.282 5 L C 0.877 177.741 176.870 -0.011 0.000 1.051 5 L CA -0.298 54.561 54.840 0.032 0.000 0.804 5 L CB 1.770 43.890 42.059 0.101 0.000 1.197 5 L HN 0.796 nan 8.230 nan 0.000 0.431 6 S N -1.023 114.678 115.700 0.002 0.000 2.666 6 S HA 0.251 4.716 4.470 -0.008 0.000 0.239 6 S C 0.201 174.793 174.600 -0.013 0.000 1.031 6 S CA -0.038 58.158 58.200 -0.006 0.000 1.015 6 S CB 0.323 63.522 63.200 -0.001 0.000 0.981 6 S HN 0.654 nan 8.310 nan 0.000 0.547 7 S N -0.220 115.471 115.700 -0.014 0.000 2.565 7 S HA 0.596 5.062 4.470 -0.008 0.000 0.269 7 S C 0.455 175.023 174.600 -0.052 0.000 1.153 7 S CA -0.937 57.239 58.200 -0.040 0.000 0.835 7 S CB 0.147 63.320 63.200 -0.044 0.000 1.122 7 S HN 0.057 nan 8.310 nan 0.000 0.462 8 I N 1.015 121.509 120.570 -0.126 0.000 2.208 8 I HA -0.178 3.987 4.170 -0.008 0.000 0.245 8 I C 1.947 177.966 176.117 -0.164 0.000 1.097 8 I CA 1.482 62.637 61.300 -0.242 0.000 1.363 8 I CB -0.398 37.304 38.000 -0.496 0.000 1.051 8 I HN 0.680 nan 8.210 nan 0.000 0.413 9 D N 0.603 120.923 120.400 -0.133 0.000 2.116 9 D HA -0.230 4.405 4.640 -0.008 0.000 0.193 9 D C 2.246 178.492 176.300 -0.089 0.000 0.998 9 D CA 1.422 55.359 54.000 -0.106 0.000 0.836 9 D CB -0.276 40.476 40.800 -0.079 0.000 0.951 9 D HN 0.434 nan 8.370 nan 0.000 0.449 10 Q N -0.856 118.908 119.800 -0.060 0.000 2.084 10 Q HA -0.142 4.193 4.340 -0.008 0.000 0.202 10 Q C 2.124 178.065 176.000 -0.099 0.000 0.978 10 Q CA 0.840 56.605 55.803 -0.064 0.000 0.844 10 Q CB -0.213 28.511 28.738 -0.024 0.000 0.898 10 Q HN 0.290 nan 8.270 nan 0.000 0.426 11 F N 1.934 121.773 119.950 -0.184 0.000 2.069 11 F HA -0.227 4.296 4.527 -0.007 0.000 0.298 11 F C 2.050 177.708 175.800 -0.236 0.000 1.113 11 F CA 1.485 59.360 58.000 -0.209 0.000 1.214 11 F CB -0.035 38.878 39.000 -0.146 0.000 0.978 11 F HN -0.011 nan 8.300 nan 0.000 0.474 12 E N 0.265 120.280 120.200 -0.307 0.000 2.110 12 E HA -0.291 4.055 4.350 -0.008 0.000 0.193 12 E C 2.172 178.565 176.600 -0.344 0.000 0.988 12 E CA 1.390 57.567 56.400 -0.372 0.000 0.804 12 E CB -0.579 29.024 29.700 -0.162 0.000 0.745 12 E HN 0.671 nan 8.360 nan 0.000 0.458 13 Q N 0.889 120.534 119.800 -0.259 0.000 2.020 13 Q HA -0.150 4.186 4.340 -0.008 0.000 0.202 13 Q C 2.331 178.171 176.000 -0.266 0.000 0.982 13 Q CA 2.408 58.083 55.803 -0.212 0.000 0.838 13 Q CB 0.003 28.651 28.738 -0.149 0.000 0.899 13 Q HN 0.258 nan 8.270 nan 0.000 0.423 14 V N -0.595 119.098 119.914 -0.369 0.000 2.667 14 V HA -0.135 3.980 4.120 -0.008 0.000 0.252 14 V C 2.145 178.003 176.094 -0.392 0.000 1.065 14 V CA 1.474 63.525 62.300 -0.416 0.000 1.083 14 V CB -1.092 30.268 31.823 -0.771 0.000 0.692 14 V HN 0.576 nan 8.190 nan 0.000 0.468 15 I N -0.937 119.310 120.570 -0.538 0.000 2.761 15 I HA 0.057 4.223 4.170 -0.008 0.000 0.261 15 I C 2.275 178.206 176.117 -0.310 0.000 1.198 15 I CA 1.876 62.881 61.300 -0.491 0.000 1.482 15 I CB -0.374 37.111 38.000 -0.857 0.000 1.100 15 I HN 0.407 nan 8.210 nan 0.000 0.445 16 E N 2.058 122.090 120.200 -0.280 0.000 2.051 16 E HA -0.172 4.173 4.350 -0.008 0.000 0.189 16 E C 2.021 178.538 176.600 -0.138 0.000 0.979 16 E CA 1.514 57.804 56.400 -0.184 0.000 0.803 16 E CB -0.153 29.450 29.700 -0.163 0.000 0.761 16 E HN 0.581 nan 8.360 nan 0.000 0.451 17 E N -0.070 120.050 120.200 -0.132 0.000 2.285 17 E HA 0.016 4.361 4.350 -0.008 0.000 0.194 17 E C -0.132 176.434 176.600 -0.056 0.000 0.997 17 E CA 0.257 56.607 56.400 -0.082 0.000 0.845 17 E CB 0.079 29.740 29.700 -0.066 0.000 0.782 17 E HN 0.234 nan 8.360 nan 0.000 0.491 18 N N 0.991 119.654 118.700 -0.063 0.000 2.372 18 N HA 0.059 4.794 4.740 -0.008 0.000 0.285 18 N C 0.258 175.726 175.510 -0.071 0.000 1.008 18 N CA -0.108 52.934 53.050 -0.013 0.000 0.880 18 N CB 2.068 40.604 38.487 0.081 0.000 1.239 18 N HN -0.053 nan 8.380 nan 0.000 0.484 19 K N 1.760 122.082 120.400 -0.129 0.000 2.097 19 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 19 K C -0.432 175.907 176.600 -0.434 0.000 1.049 19 K CA 1.397 57.479 56.287 -0.343 0.000 0.933 19 K CB 0.159 32.356 32.500 -0.506 0.000 0.717 19 K HN 0.440 nan 8.250 nan 0.000 0.442 20 Y N -0.302 120.026 120.300 0.047 0.000 2.326 20 Y HA 0.466 5.012 4.550 -0.006 0.000 0.331 20 Y C -0.889 175.128 175.900 0.194 0.000 0.962 20 Y CA -1.075 57.071 58.100 0.076 0.000 1.167 20 Y CB 2.058 40.642 38.460 0.206 0.000 1.148 20 Y HN -0.279 nan 8.280 nan 0.000 0.463 21 V N 5.437 125.547 119.914 0.327 0.000 2.777 21 V HA 0.532 4.647 4.120 -0.008 0.000 0.306 21 V C -1.639 174.790 176.094 0.559 0.000 1.112 21 V CA -1.001 61.577 62.300 0.463 0.000 0.917 21 V CB 1.385 33.429 31.823 0.370 0.000 1.018 21 V HN 0.506 nan 8.190 nan 0.000 0.426 22 F N 5.047 125.437 119.950 0.732 0.000 2.404 22 F HA 0.749 5.272 4.527 -0.007 0.000 0.339 22 F C 0.174 176.530 175.800 0.926 0.000 1.105 22 F CA -0.414 58.077 58.000 0.818 0.000 1.087 22 F CB 2.039 41.428 39.000 0.648 0.000 1.143 22 F HN 0.254 nan 8.300 nan 0.000 0.491 23 V N 4.591 125.156 119.914 1.086 0.000 2.638 23 V HA 0.430 4.546 4.120 -0.008 0.000 0.306 23 V C -1.164 175.273 176.094 0.571 0.000 1.052 23 V CA -0.780 62.034 62.300 0.857 0.000 0.885 23 V CB 2.026 34.352 31.823 0.839 0.000 0.999 23 V HN 0.517 nan 8.190 nan 0.000 0.424 24 L N 5.032 126.369 121.223 0.188 0.000 2.333 24 L HA 0.586 4.921 4.340 -0.008 0.000 0.280 24 L C -0.083 176.892 176.870 0.175 0.000 1.004 24 L CA -0.163 54.620 54.840 -0.094 0.000 0.820 24 L CB 1.420 42.955 42.059 -0.873 0.000 1.247 24 L HN 0.547 nan 8.230 nan 0.000 0.416 25 K N 3.779 124.304 120.400 0.209 0.000 2.312 25 K HA 0.271 4.586 4.320 -0.008 0.000 0.287 25 K C -1.100 175.629 176.600 0.215 0.000 1.062 25 K CA -0.333 56.092 56.287 0.230 0.000 0.934 25 K CB 0.449 33.085 32.500 0.227 0.000 1.027 25 K HN 0.597 nan 8.250 nan 0.000 0.478 26 H N 0.392 119.555 119.070 0.155 0.000 2.538 26 H HA 0.197 4.748 4.556 -0.008 0.000 0.353 26 H C -1.223 174.162 175.328 0.095 0.000 1.109 26 H CA -0.510 55.610 56.048 0.119 0.000 1.192 26 H CB 1.807 31.692 29.762 0.204 0.000 1.555 26 H HN 0.415 nan 8.280 nan 0.000 0.518 27 S N 4.067 119.524 115.700 -0.404 0.000 2.423 27 S HA 0.217 4.682 4.470 -0.008 0.000 0.317 27 S C -0.453 173.734 174.600 -0.689 0.000 1.065 27 S CA -0.734 57.242 58.200 -0.373 0.000 1.111 27 S CB -0.102 63.002 63.200 -0.160 0.000 0.968 27 S HN 0.752 nan 8.310 nan 0.000 0.474 28 E N 2.170 122.047 120.200 -0.539 0.000 2.437 28 E HA 0.040 4.386 4.350 -0.008 0.000 0.263 28 E C 0.382 176.871 176.600 -0.185 0.000 1.030 28 E CA 0.406 56.600 56.400 -0.344 0.000 0.934 28 E CB 0.391 30.023 29.700 -0.113 0.000 0.943 28 E HN 0.804 nan 8.360 nan 0.000 0.444 29 T N 0.075 114.566 114.554 -0.105 0.000 4.466 29 T HA -0.168 4.177 4.350 -0.008 0.000 0.322 29 T C -1.059 173.611 174.700 -0.049 0.000 0.836 29 T CA 0.497 62.564 62.100 -0.055 0.000 2.023 29 T CB -1.290 67.552 68.868 -0.044 0.000 1.915 29 T HN 0.557 nan 8.240 nan 0.000 0.947 30 C N 0.604 119.871 119.300 -0.055 0.000 2.551 30 C HA 0.426 4.881 4.460 -0.008 0.000 0.332 30 C C -1.463 173.529 174.990 0.003 0.000 1.139 30 C CA -1.273 57.727 59.018 -0.030 0.000 1.328 30 C CB 2.047 29.757 27.740 -0.050 0.000 1.903 30 C HN 0.146 nan 8.230 nan 0.000 0.459 31 P HA 0.007 nan 4.420 nan 0.000 0.217 31 P C 1.359 178.684 177.300 0.042 0.000 1.151 31 P CA 1.200 64.317 63.100 0.028 0.000 0.828 31 P CB 0.266 31.979 31.700 0.021 0.000 0.788 32 I N -0.987 119.609 120.570 0.044 0.000 2.252 32 I HA -0.210 3.955 4.170 -0.008 0.000 0.245 32 I C 2.513 178.664 176.117 0.057 0.000 1.102 32 I CA 1.490 62.824 61.300 0.057 0.000 1.385 32 I CB -0.736 37.318 38.000 0.089 0.000 1.064 32 I HN -0.015 nan 8.210 nan 0.000 0.414 33 S N 0.360 116.094 115.700 0.056 0.000 2.368 33 S HA -0.147 4.318 4.470 -0.008 0.000 0.224 33 S C 2.233 176.975 174.600 0.236 0.000 1.029 33 S CA 1.353 59.627 58.200 0.125 0.000 0.988 33 S CB -0.220 63.015 63.200 0.059 0.000 0.838 33 S HN 0.476 nan 8.310 nan 0.000 0.462 34 A N 2.067 125.005 122.820 0.196 0.000 1.940 34 A HA -0.138 4.177 4.320 -0.008 0.000 0.219 34 A C 1.965 179.612 177.584 0.105 0.000 1.176 34 A CA 1.812 53.943 52.037 0.157 0.000 0.631 34 A CB -0.844 18.207 19.000 0.084 0.000 0.814 34 A HN 0.581 nan 8.150 nan 0.000 0.446 35 N N 0.533 119.280 118.700 0.078 0.000 2.084 35 N HA -0.121 4.614 4.740 -0.008 0.000 0.190 35 N C 1.903 177.443 175.510 0.051 0.000 1.030 35 N CA 1.682 54.764 53.050 0.054 0.000 0.849 35 N CB -0.656 37.857 38.487 0.043 0.000 1.012 35 N HN 0.470 nan 8.380 nan 0.000 0.423 36 A N 0.138 122.994 122.820 0.059 0.000 1.902 36 A HA -0.186 4.129 4.320 -0.008 0.000 0.217 36 A C 2.178 179.788 177.584 0.043 0.000 1.181 36 A CA 1.151 53.213 52.037 0.041 0.000 0.623 36 A CB -1.042 17.970 19.000 0.019 0.000 0.818 36 A HN 0.426 nan 8.150 nan 0.000 0.443 37 Y N 0.627 120.859 120.300 -0.112 0.000 2.181 37 Y HA -0.244 4.301 4.550 -0.008 0.000 0.288 37 Y C 2.126 177.937 175.900 -0.149 0.000 1.146 37 Y CA 2.125 60.095 58.100 -0.217 0.000 1.164 37 Y CB -0.280 37.870 38.460 -0.515 0.000 0.982 37 Y HN 0.475 nan 8.280 nan 0.000 0.515 38 D N -0.796 119.630 120.400 0.044 0.000 2.104 38 D HA -0.212 4.424 4.640 -0.008 0.000 0.194 38 D C 2.000 178.194 176.300 -0.177 0.000 0.994 38 D CA 1.614 55.565 54.000 -0.082 0.000 0.830 38 D CB -0.069 40.732 40.800 0.002 0.000 0.959 38 D HN 0.314 nan 8.370 nan 0.000 0.452 39 Q N -0.657 119.100 119.800 -0.072 0.000 2.096 39 Q HA -0.169 4.167 4.340 -0.008 0.000 0.204 39 Q C 2.172 178.133 176.000 -0.065 0.000 0.982 39 Q CA 0.843 56.611 55.803 -0.058 0.000 0.850 39 Q CB -0.656 28.074 28.738 -0.014 0.000 0.901 39 Q HN 0.418 nan 8.270 nan 0.000 0.422 40 F N 2.347 122.150 119.950 -0.246 0.000 2.075 40 F HA -0.216 4.306 4.527 -0.009 0.000 0.297 40 F C 1.906 177.513 175.800 -0.322 0.000 1.113 40 F CA 1.369 59.215 58.000 -0.258 0.000 1.218 40 F CB -0.321 38.504 39.000 -0.292 0.000 0.984 40 F HN 0.091 nan 8.300 nan 0.000 0.472 41 N N 0.739 119.164 118.700 -0.458 0.000 2.036 41 N HA -0.205 4.530 4.740 -0.008 0.000 0.195 41 N C 1.831 176.909 175.510 -0.721 0.000 1.037 41 N CA 1.781 54.382 53.050 -0.750 0.000 0.855 41 N CB -0.509 37.258 38.487 -1.200 0.000 1.033 41 N HN 0.299 nan 8.380 nan 0.000 0.423 42 K N -0.351 119.658 120.400 -0.652 0.000 2.063 42 K HA -0.136 4.180 4.320 -0.008 0.000 0.208 42 K C 1.964 178.508 176.600 -0.093 0.000 1.048 42 K CA 1.071 57.191 56.287 -0.277 0.000 0.928 42 K CB -0.320 32.105 32.500 -0.126 0.000 0.713 42 K HN 0.140 nan 8.250 nan 0.000 0.442 43 F N 1.571 121.344 119.950 -0.294 0.000 2.075 43 F HA -0.158 4.364 4.527 -0.008 0.000 0.297 43 F C 1.678 177.280 175.800 -0.331 0.000 1.113 43 F CA 1.368 59.178 58.000 -0.318 0.000 1.218 43 F CB -0.289 38.452 39.000 -0.431 0.000 0.984 43 F HN -0.115 nan 8.300 nan 0.000 0.472 44 L N -0.968 119.935 121.223 -0.534 0.000 2.046 44 L HA -0.239 4.097 4.340 -0.008 0.000 0.208 44 L C 2.421 179.100 176.870 -0.320 0.000 1.077 44 L CA 1.628 56.129 54.840 -0.566 0.000 0.747 44 L CB -1.097 40.677 42.059 -0.475 0.000 0.896 44 L HN 0.260 nan 8.230 nan 0.000 0.432 45 Y N 1.149 121.284 120.300 -0.275 0.000 2.181 45 Y HA -0.304 4.242 4.550 -0.008 0.000 0.288 45 Y C 2.583 178.407 175.900 -0.126 0.000 1.146 45 Y CA 1.963 60.009 58.100 -0.091 0.000 1.164 45 Y CB -0.092 38.468 38.460 0.167 0.000 0.982 45 Y HN 0.129 nan 8.280 nan 0.000 0.515 46 E N 0.222 120.298 120.200 -0.208 0.000 2.153 46 E HA -0.133 4.212 4.350 -0.008 0.000 0.194 46 E C 1.881 178.272 176.600 -0.349 0.000 0.988 46 E CA 1.140 57.369 56.400 -0.286 0.000 0.811 46 E CB -0.108 29.488 29.700 -0.172 0.000 0.746 46 E HN 0.242 nan 8.360 nan 0.000 0.466 47 R N 1.081 121.309 120.500 -0.454 0.000 2.313 47 R HA 0.058 4.393 4.340 -0.008 0.000 0.199 47 R C -0.198 175.923 176.300 -0.299 0.000 0.958 47 R CA 0.470 56.308 56.100 -0.437 0.000 1.047 47 R CB -0.514 29.368 30.300 -0.697 0.000 0.955 47 R HN 0.228 nan 8.270 nan 0.000 0.481 51 G N -0.253 108.424 108.800 -0.205 0.000 2.949 51 G HA2 0.730 4.685 3.960 -0.008 0.000 0.285 51 G HA3 0.730 4.685 3.960 -0.008 0.000 0.285 51 G C -1.743 173.034 174.900 -0.206 0.000 1.395 51 G CA -0.552 44.543 45.100 -0.009 0.000 0.901 51 G HN 0.258 nan 8.290 nan 0.000 0.519 52 Y N -1.055 119.614 120.300 0.614 0.000 2.545 52 Y HA 0.647 5.194 4.550 -0.006 0.000 0.348 52 Y C -0.413 175.847 175.900 0.600 0.000 1.002 52 Y CA -0.743 57.668 58.100 0.518 0.000 1.039 52 Y CB 2.579 41.257 38.460 0.364 0.000 1.271 52 Y HN 0.789 nan 8.280 nan 0.000 0.467 53 Y N 0.609 121.182 120.300 0.454 0.000 2.615 53 Y HA 0.883 5.429 4.550 -0.007 0.000 0.341 53 Y C -1.990 174.087 175.900 0.296 0.000 1.089 53 Y CA -1.941 56.346 58.100 0.312 0.000 1.049 53 Y CB 1.439 40.056 38.460 0.263 0.000 1.296 53 Y HN 0.537 nan 8.280 nan 0.000 0.470 54 L N 0.695 122.065 121.223 0.245 0.000 2.409 54 L HA 0.723 5.058 4.340 -0.008 0.000 0.262 54 L C -1.410 175.626 176.870 0.277 0.000 0.992 54 L CA -1.296 53.608 54.840 0.107 0.000 0.817 54 L CB 2.237 44.350 42.059 0.091 0.000 1.350 54 L HN 0.554 nan 8.230 nan 0.000 0.411 55 I N 3.521 124.210 120.570 0.198 0.000 2.301 55 I HA 0.086 4.252 4.170 -0.008 0.000 0.292 55 I C 1.533 177.710 176.117 0.100 0.000 1.046 55 I CA -0.375 61.040 61.300 0.192 0.000 1.282 55 I CB 1.425 39.525 38.000 0.165 0.000 1.409 55 I HN 0.800 nan 8.210 nan 0.000 0.484 56 V N 4.463 124.432 119.914 0.092 0.000 2.626 56 V HA -0.236 3.880 4.120 -0.008 0.000 0.252 56 V C 1.780 177.882 176.094 0.014 0.000 1.067 56 V CA 1.221 63.560 62.300 0.065 0.000 1.081 56 V CB -0.860 31.041 31.823 0.131 0.000 0.686 56 V HN 0.697 nan 8.190 nan 0.000 0.468 57 Q N 0.469 120.275 119.800 0.009 0.000 2.226 57 Q HA -0.079 4.257 4.340 -0.008 0.000 0.204 57 Q C 2.148 178.147 176.000 -0.001 0.000 0.975 57 Q CA 1.639 57.440 55.803 -0.004 0.000 0.866 57 Q CB -0.362 28.371 28.738 -0.008 0.000 0.915 57 Q HN 0.642 nan 8.270 nan 0.000 0.440 58 Q N -0.397 119.409 119.800 0.011 0.000 2.350 58 Q HA 0.105 4.441 4.340 -0.008 0.000 0.225 58 Q C -0.040 175.963 176.000 0.004 0.000 0.878 58 Q CA 0.477 56.286 55.803 0.011 0.000 0.935 58 Q CB 1.050 29.804 28.738 0.026 0.000 1.099 58 Q HN 0.304 nan 8.270 nan 0.000 0.527 59 E N 0.576 120.777 120.200 0.002 0.000 3.898 59 E HA 0.150 4.496 4.350 -0.008 0.000 0.219 59 E C 0.494 177.081 176.600 -0.022 0.000 1.207 59 E CA -0.197 56.199 56.400 -0.008 0.000 1.240 59 E CB 1.041 30.741 29.700 -0.000 0.000 1.239 59 E HN -0.028 nan 8.360 nan 0.000 0.422 60 R N 1.740 122.220 120.500 -0.034 0.000 2.096 60 R HA -0.145 4.190 4.340 -0.008 0.000 0.235 60 R C 1.180 177.446 176.300 -0.055 0.000 1.127 60 R CA 2.243 58.308 56.100 -0.059 0.000 0.968 60 R CB 0.048 30.315 30.300 -0.054 0.000 0.861 60 R HN 0.214 nan 8.270 nan 0.000 0.440 61 D N -0.354 120.026 120.400 -0.035 0.000 2.194 61 D HA -0.148 4.488 4.640 -0.008 0.000 0.204 61 D C 1.813 178.110 176.300 -0.006 0.000 0.964 61 D CA 0.548 54.537 54.000 -0.019 0.000 0.846 61 D CB -0.671 40.117 40.800 -0.020 0.000 0.962 61 D HN 0.274 nan 8.370 nan 0.000 0.490 62 L N 0.664 121.869 121.223 -0.030 0.000 2.056 62 L HA -0.040 4.296 4.340 -0.008 0.000 0.207 62 L C 2.276 179.114 176.870 -0.054 0.000 1.078 62 L CA 1.514 56.326 54.840 -0.047 0.000 0.749 62 L CB -0.983 41.038 42.059 -0.064 0.000 0.901 62 L HN 0.078 nan 8.230 nan 0.000 0.433 63 S N -0.688 114.986 115.700 -0.045 0.000 2.359 63 S HA -0.209 4.256 4.470 -0.008 0.000 0.224 63 S C 1.706 176.278 174.600 -0.046 0.000 1.035 63 S CA 1.588 59.767 58.200 -0.036 0.000 1.018 63 S CB -0.453 62.707 63.200 -0.067 0.000 0.876 63 S HN 0.607 nan 8.310 nan 0.000 0.448 64 D N -0.180 120.187 120.400 -0.056 0.000 2.104 64 D HA -0.120 4.515 4.640 -0.008 0.000 0.194 64 D C 1.613 177.892 176.300 -0.036 0.000 0.994 64 D CA 1.386 55.362 54.000 -0.040 0.000 0.830 64 D CB -0.684 40.103 40.800 -0.022 0.000 0.959 64 D HN 0.598 nan 8.370 nan 0.000 0.452 65 Y N 1.246 121.470 120.300 -0.126 0.000 2.165 65 Y HA -0.187 4.359 4.550 -0.007 0.000 0.286 65 Y C 2.228 178.001 175.900 -0.211 0.000 1.155 65 Y CA 1.334 59.348 58.100 -0.143 0.000 1.164 65 Y CB -0.340 38.029 38.460 -0.152 0.000 0.978 65 Y HN -0.068 nan 8.280 nan 0.000 0.513 66 I N -0.165 120.226 120.570 -0.298 0.000 2.286 66 I HA -0.312 3.854 4.170 -0.008 0.000 0.248 66 I C 2.643 178.562 176.117 -0.329 0.000 1.115 66 I CA 1.081 62.097 61.300 -0.474 0.000 1.392 66 I CB -0.707 36.963 38.000 -0.550 0.000 1.065 66 I HN 0.327 nan 8.210 nan 0.000 0.418 67 A N 0.824 123.549 122.820 -0.157 0.000 1.902 67 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 67 A C 2.335 179.860 177.584 -0.098 0.000 1.181 67 A CA 1.579 53.588 52.037 -0.047 0.000 0.623 67 A CB -0.379 18.642 19.000 0.036 0.000 0.818 67 A HN 0.311 nan 8.150 nan 0.000 0.443 68 K N -0.506 119.784 120.400 -0.182 0.000 2.155 68 K HA -0.108 4.208 4.320 -0.008 0.000 0.203 68 K C 2.140 178.601 176.600 -0.232 0.000 1.052 68 K CA 1.383 57.556 56.287 -0.190 0.000 0.948 68 K CB -0.111 32.263 32.500 -0.210 0.000 0.728 68 K HN 0.568 nan 8.250 nan 0.000 0.448 69 K N 1.245 121.427 120.400 -0.364 0.000 2.097 69 K HA -0.108 4.207 4.320 -0.008 0.000 0.205 69 K C 1.791 178.355 176.600 -0.061 0.000 1.050 69 K CA 1.875 58.013 56.287 -0.248 0.000 0.938 69 K CB 0.048 32.402 32.500 -0.243 0.000 0.718 69 K HN 0.145 nan 8.250 nan 0.000 0.442 70 T N -2.783 111.738 114.554 -0.056 0.000 3.040 70 T HA 0.085 4.430 4.350 -0.008 0.000 0.250 70 T C 0.511 175.235 174.700 0.039 0.000 1.058 70 T CA 0.218 62.335 62.100 0.029 0.000 0.988 70 T CB -0.155 68.735 68.868 0.036 0.000 0.993 70 T HN 0.352 nan 8.240 nan 0.000 0.519 71 N N 0.518 119.221 118.700 0.005 0.000 2.708 71 N HA -0.143 4.592 4.740 -0.008 0.000 0.249 71 N C -0.916 174.622 175.510 0.046 0.000 1.097 71 N CA 0.545 53.605 53.050 0.016 0.000 0.710 71 N CB -1.803 36.691 38.487 0.011 0.000 1.032 71 N HN 0.486 nan 8.380 nan 0.000 0.551 72 V N 1.218 121.185 119.914 0.088 0.000 2.370 72 V HA 0.286 4.401 4.120 -0.008 0.000 0.283 72 V C 0.588 176.754 176.094 0.119 0.000 1.023 72 V CA -1.027 61.345 62.300 0.119 0.000 0.857 72 V CB 1.722 33.685 31.823 0.234 0.000 0.985 72 V HN 0.021 nan 8.190 nan 0.000 0.443 73 K N 2.268 122.713 120.400 0.075 0.000 2.414 73 K HA 0.100 4.416 4.320 -0.008 0.000 0.272 73 K C 0.133 176.799 176.600 0.110 0.000 0.993 73 K CA -0.173 56.165 56.287 0.085 0.000 0.964 73 K CB 0.379 32.913 32.500 0.057 0.000 0.925 73 K HN 0.820 nan 8.250 nan 0.000 0.487 74 H N 2.043 121.145 119.070 0.054 0.000 3.034 74 H HA -0.008 4.543 4.556 -0.008 0.000 0.324 74 H C -0.372 174.986 175.328 0.050 0.000 1.015 74 H CA 1.024 57.110 56.048 0.063 0.000 1.429 74 H CB 0.500 30.287 29.762 0.042 0.000 1.429 74 H HN 0.340 nan 8.280 nan 0.000 0.585 75 E N 2.639 122.417 120.200 -0.703 0.000 2.416 75 E HA 0.375 4.720 4.350 -0.008 0.000 0.273 75 E C -1.075 175.075 176.600 -0.749 0.000 0.935 75 E CA -0.976 55.076 56.400 -0.580 0.000 0.784 75 E CB 2.217 31.768 29.700 -0.247 0.000 1.301 75 E HN 0.465 nan 8.360 nan 0.000 0.454 76 S N 1.296 116.712 115.700 -0.474 0.000 2.575 76 S HA 0.526 4.991 4.470 -0.008 0.000 0.278 76 S C -2.761 171.588 174.600 -0.417 0.000 1.139 76 S CA -1.332 56.678 58.200 -0.316 0.000 0.954 76 S CB 1.337 64.485 63.200 -0.086 0.000 1.054 76 S HN 0.206 nan 8.310 nan 0.000 0.483 77 P HA 0.293 nan 4.420 nan 0.000 0.274 77 P C -1.371 175.747 177.300 -0.304 0.000 1.237 77 P CA -0.337 62.636 63.100 -0.212 0.000 0.793 77 P CB 0.642 32.283 31.700 -0.097 0.000 0.977 78 Q N 0.475 120.161 119.800 -0.190 0.000 2.281 78 Q HA 0.624 4.960 4.340 -0.008 0.000 0.263 78 Q C -1.958 173.921 176.000 -0.202 0.000 0.989 78 Q CA -0.721 54.923 55.803 -0.264 0.000 0.852 78 Q CB 1.927 30.518 28.738 -0.245 0.000 1.337 78 Q HN 0.578 nan 8.270 nan 0.000 0.418 79 A N 3.314 125.942 122.820 -0.321 0.000 2.355 79 A HA 0.901 5.216 4.320 -0.008 0.000 0.324 79 A C -1.616 175.855 177.584 -0.188 0.000 1.117 79 A CA -0.385 51.636 52.037 -0.027 0.000 0.785 79 A CB 0.797 19.941 19.000 0.240 0.000 1.254 79 A HN 0.606 nan 8.150 nan 0.000 0.453 80 F N 0.161 120.389 119.950 0.463 0.000 2.576 80 F HA 0.542 5.065 4.527 -0.006 0.000 0.313 80 F C -0.796 175.332 175.800 0.546 0.000 1.078 80 F CA -0.421 57.798 58.000 0.365 0.000 0.921 80 F CB 2.135 41.251 39.000 0.194 0.000 1.232 80 F HN 0.578 nan 8.300 nan 0.000 0.459 81 Y N 2.850 123.330 120.300 0.300 0.000 2.331 81 Y HA 0.612 5.158 4.550 -0.007 0.000 0.334 81 Y C -1.814 173.928 175.900 -0.264 0.000 0.960 81 Y CA -2.225 55.793 58.100 -0.137 0.000 1.130 81 Y CB 0.829 39.076 38.460 -0.355 0.000 1.164 81 Y HN 0.420 nan 8.280 nan 0.000 0.458 82 F N 5.283 125.117 119.950 -0.193 0.000 2.436 82 F HA 0.624 5.148 4.527 -0.006 0.000 0.340 82 F C -0.535 174.991 175.800 -0.457 0.000 1.113 82 F CA -1.057 56.803 58.000 -0.232 0.000 1.022 82 F CB 1.635 40.590 39.000 -0.075 0.000 1.128 82 F HN 0.127 nan 8.300 nan 0.000 0.466 83 V N 3.166 122.945 119.914 -0.224 0.000 2.378 83 V HA 0.250 4.365 4.120 -0.008 0.000 0.288 83 V C -0.261 175.751 176.094 -0.137 0.000 1.016 83 V CA -1.387 60.779 62.300 -0.224 0.000 0.840 83 V CB 1.197 32.924 31.823 -0.161 0.000 0.994 83 V HN 0.880 nan 8.190 nan 0.000 0.431 84 N N 4.091 122.676 118.700 -0.192 0.000 2.716 84 N HA -0.227 4.509 4.740 -0.008 0.000 0.250 84 N C 1.099 176.564 175.510 -0.075 0.000 1.033 84 N CA 1.013 53.978 53.050 -0.140 0.000 0.727 84 N CB -0.766 37.645 38.487 -0.125 0.000 0.950 84 N HN 1.409 nan 8.380 nan 0.000 0.541 85 G N -1.682 107.088 108.800 -0.051 0.000 2.179 85 G HA2 -0.323 3.633 3.960 -0.008 0.000 0.260 85 G HA3 -0.323 3.633 3.960 -0.008 0.000 0.260 85 G C -0.048 174.933 174.900 0.135 0.000 0.977 85 G CA 0.762 45.840 45.100 -0.038 0.000 0.641 85 G HN 0.578 nan 8.290 nan 0.000 0.533 89 W N 2.223 123.528 121.300 0.007 0.000 3.419 89 W HA 0.691 5.346 4.660 -0.009 0.000 0.298 89 W C -1.856 174.655 176.519 -0.013 0.000 1.260 89 W CA 0.353 57.720 57.345 0.038 0.000 1.199 89 W CB 1.343 30.877 29.460 0.124 0.000 1.349 89 W HN 0.495 nan 8.180 nan 0.000 0.557 90 N N 3.058 121.340 118.700 -0.697 0.000 2.494 90 N HA 0.757 5.493 4.740 -0.008 0.000 0.270 90 N C -1.645 172.980 175.510 -1.475 0.000 1.285 90 N CA -0.970 51.414 53.050 -1.110 0.000 0.812 90 N CB 2.088 40.069 38.487 -0.842 0.000 1.557 90 N HN 0.387 nan 8.380 nan 0.000 0.487 91 R N -0.155 119.565 120.500 -1.301 0.000 2.764 91 R HA 0.517 4.853 4.340 -0.008 0.000 0.270 91 R C -1.561 174.440 176.300 -0.499 0.000 1.014 91 R CA -0.617 55.013 56.100 -0.784 0.000 0.904 91 R CB 1.241 31.160 30.300 -0.636 0.000 1.236 91 R HN 1.087 nan 8.270 nan 0.000 0.466 92 D N -1.775 118.451 120.400 -0.290 0.000 2.559 92 D HA 0.530 5.166 4.640 -0.008 0.000 0.250 92 D C -0.237 176.027 176.300 -0.061 0.000 1.135 92 D CA -0.501 53.368 54.000 -0.218 0.000 0.955 92 D CB 0.935 41.628 40.800 -0.179 0.000 1.442 92 D HN 0.581 nan 8.370 nan 0.000 0.471 93 H N -0.421 118.587 119.070 -0.105 0.000 1.452 93 H HA -0.201 4.351 4.556 -0.007 0.000 0.090 93 H C 1.728 177.028 175.328 -0.046 0.000 1.382 93 H CA 1.721 57.730 56.048 -0.064 0.000 1.901 93 H CB -1.187 28.538 29.762 -0.063 0.000 2.257 93 H HN 0.696 nan 8.280 nan 0.000 0.961 94 G N -0.278 108.595 108.800 0.122 0.000 2.535 94 G HA2 -0.189 3.767 3.960 -0.008 0.000 0.218 94 G HA3 -0.189 3.767 3.960 -0.008 0.000 0.218 94 G C 0.823 175.739 174.900 0.027 0.000 1.122 94 G CA 1.146 46.277 45.100 0.051 0.000 0.769 94 G HN 0.564 nan 8.290 nan 0.000 0.549 95 D N 0.253 120.662 120.400 0.015 0.000 2.371 95 D HA 0.029 4.664 4.640 -0.008 0.000 0.221 95 D C 0.918 177.230 176.300 0.022 0.000 0.986 95 D CA 0.161 54.161 54.000 0.000 0.000 0.899 95 D CB 0.126 40.900 40.800 -0.043 0.000 0.902 95 D HN 0.305 nan 8.370 nan 0.000 0.530 96 I N 2.153 122.732 120.570 0.016 0.000 2.308 96 I HA 0.101 4.266 4.170 -0.008 0.000 0.293 96 I C -0.077 176.062 176.117 0.037 0.000 1.078 96 I CA -0.399 60.937 61.300 0.058 0.000 1.292 96 I CB 0.112 38.129 38.000 0.028 0.000 1.423 96 I HN -0.098 nan 8.210 nan 0.000 0.493 97 N N 3.609 122.321 118.700 0.021 0.000 2.934 97 N HA 0.270 5.006 4.740 -0.008 0.000 0.253 97 N C 0.449 175.901 175.510 -0.097 0.000 1.466 97 N CA -0.908 52.129 53.050 -0.022 0.000 0.858 97 N CB 1.037 39.521 38.487 -0.005 0.000 1.459 97 N HN 0.088 nan 8.380 nan 0.000 0.532 98 V N -2.322 117.544 119.914 -0.081 0.000 2.287 98 V HA -0.213 3.903 4.120 -0.008 0.000 0.248 98 V C 1.719 177.729 176.094 -0.141 0.000 1.053 98 V CA 2.225 64.466 62.300 -0.097 0.000 1.027 98 V CB -1.274 30.554 31.823 0.008 0.000 0.646 98 V HN 0.644 nan 8.190 nan 0.000 0.447 99 S N 1.615 117.269 115.700 -0.077 0.000 2.359 99 S HA -0.220 4.246 4.470 -0.008 0.000 0.224 99 S C 2.247 176.783 174.600 -0.108 0.000 1.035 99 S CA 2.193 60.353 58.200 -0.068 0.000 1.018 99 S CB -0.642 62.542 63.200 -0.026 0.000 0.876 99 S HN 1.017 nan 8.310 nan 0.000 0.448 100 S N 1.717 117.369 115.700 -0.079 0.000 2.387 100 S HA 0.070 4.536 4.470 -0.008 0.000 0.226 100 S C 1.861 176.306 174.600 -0.258 0.000 1.026 100 S CA 0.641 58.847 58.200 0.010 0.000 0.972 100 S CB -0.680 62.653 63.200 0.220 0.000 0.814 100 S HN 0.401 nan 8.310 nan 0.000 0.477 101 L N 1.545 122.431 121.223 -0.562 0.000 2.046 101 L HA -0.040 4.295 4.340 -0.008 0.000 0.208 101 L C 3.205 179.369 176.870 -1.178 0.000 1.077 101 L CA 1.302 55.365 54.840 -1.295 0.000 0.747 101 L CB -0.801 40.055 42.059 -2.004 0.000 0.896 101 L HN 0.483 nan 8.230 nan 0.000 0.432 102 A N -0.573 121.833 122.820 -0.690 0.000 1.930 102 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 102 A C 2.221 179.666 177.584 -0.231 0.000 1.175 102 A CA 1.496 53.396 52.037 -0.229 0.000 0.627 102 A CB -0.439 18.536 19.000 -0.041 0.000 0.815 102 A HN 0.459 nan 8.150 nan 0.000 0.443 103 Q N -0.554 119.101 119.800 -0.242 0.000 2.170 103 Q HA -0.052 4.284 4.340 -0.008 0.000 0.203 103 Q C 2.292 178.142 176.000 -0.249 0.000 0.976 103 Q CA 1.283 56.989 55.803 -0.161 0.000 0.858 103 Q CB -0.417 28.287 28.738 -0.056 0.000 0.907 103 Q HN 0.692 nan 8.270 nan 0.000 0.433 104 A N 1.213 123.678 122.820 -0.592 0.000 1.978 104 A HA -0.240 4.075 4.320 -0.008 0.000 0.220 104 A C 1.670 179.029 177.584 -0.375 0.000 1.170 104 A CA 1.499 53.057 52.037 -0.798 0.000 0.636 104 A CB -0.305 17.650 19.000 -1.742 0.000 0.810 104 A HN 0.363 nan 8.150 nan 0.000 0.448 105 E N 0.090 120.081 120.200 -0.348 0.000 2.371 105 E HA -0.018 4.327 4.350 -0.008 0.000 0.194 105 E C 0.457 177.031 176.600 -0.044 0.000 1.012 105 E CA -0.024 56.272 56.400 -0.174 0.000 0.860 105 E CB 0.068 29.672 29.700 -0.159 0.000 0.811 105 E HN 0.724 nan 8.360 nan 0.000 0.502 106 E N 0.000 120.172 120.200 -0.046 0.000 2.725 106 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 106 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 106 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440