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 1gou_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVINTFDGVA DYLIRYKRLP NDYITKSQAS ALGWVASKGD LAEVAPGKSI DATA SEQUENCE GGDVFSNREG RLPSAGSRTW READINYVSG FRNADRLVYS SDWLIYKTTD DATA SEQUENCE HYATFTRIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 V N 1.207 121.079 119.914 -0.069 0.000 2.555 2 V HA 0.729 4.877 4.120 0.047 0.000 0.286 2 V C -0.050 175.997 176.094 -0.078 0.000 1.044 2 V CA -0.075 62.167 62.300 -0.098 0.000 1.026 2 V CB 0.725 32.475 31.823 -0.122 0.000 0.981 2 V HN 0.544 nan 8.190 nan 0.000 0.480 3 I N 6.767 127.283 120.570 -0.091 0.000 2.330 3 I HA 0.485 4.683 4.170 0.047 0.000 0.286 3 I C 0.156 176.266 176.117 -0.013 0.000 1.025 3 I CA -0.277 60.993 61.300 -0.050 0.000 1.197 3 I CB 1.206 39.154 38.000 -0.087 0.000 1.358 3 I HN 0.930 nan 8.210 nan 0.000 0.467 4 N N 3.148 121.841 118.700 -0.011 0.000 2.301 4 N HA 0.021 4.789 4.740 0.047 0.000 0.247 4 N C -0.129 175.353 175.510 -0.047 0.000 1.347 4 N CA -0.403 52.652 53.050 0.008 0.000 0.844 4 N CB 0.183 38.632 38.487 -0.063 0.000 1.332 4 N HN 0.478 nan 8.380 nan 0.000 0.494 5 T N -3.179 111.352 114.554 -0.039 0.000 2.927 5 T HA 0.475 4.853 4.350 0.047 0.000 0.281 5 T C 1.048 175.718 174.700 -0.050 0.000 0.998 5 T CA -0.651 61.401 62.100 -0.081 0.000 1.019 5 T CB 0.638 69.510 68.868 0.006 0.000 1.061 5 T HN -0.076 nan 8.240 nan 0.000 0.518 6 F N 0.485 120.476 119.950 0.068 0.000 2.069 6 F HA -0.089 4.465 4.527 0.046 0.000 0.298 6 F C 2.548 178.386 175.800 0.063 0.000 1.113 6 F CA 1.470 59.511 58.000 0.068 0.000 1.214 6 F CB -0.246 38.790 39.000 0.059 0.000 0.978 6 F HN 0.580 nan 8.300 nan 0.000 0.474 7 D N -0.206 120.340 120.400 0.244 0.000 2.117 7 D HA -0.100 4.568 4.640 0.047 0.000 0.198 7 D C 2.439 178.812 176.300 0.122 0.000 0.982 7 D CA 1.434 55.525 54.000 0.152 0.000 0.828 7 D CB -0.759 40.110 40.800 0.114 0.000 0.967 7 D HN 0.351 nan 8.370 nan 0.000 0.464 8 G N 0.921 109.787 108.800 0.110 0.000 2.421 8 G HA2 -0.185 3.803 3.960 0.047 0.000 0.216 8 G HA3 -0.185 3.803 3.960 0.047 0.000 0.216 8 G C 1.887 176.866 174.900 0.131 0.000 1.171 8 G CA 0.614 45.778 45.100 0.107 0.000 0.775 8 G HN 0.205 nan 8.290 nan 0.000 0.543 9 V N 1.514 121.490 119.914 0.105 0.000 2.358 9 V HA -0.063 4.085 4.120 0.047 0.000 0.246 9 V C 3.312 179.464 176.094 0.097 0.000 1.047 9 V CA 1.848 64.197 62.300 0.082 0.000 1.035 9 V CB -0.815 31.025 31.823 0.028 0.000 0.658 9 V HN 0.468 nan 8.190 nan 0.000 0.452 10 A N 0.137 123.026 122.820 0.115 0.000 1.883 10 A HA -0.274 4.074 4.320 0.047 0.000 0.217 10 A C 2.001 179.628 177.584 0.071 0.000 1.186 10 A CA 2.210 54.311 52.037 0.106 0.000 0.624 10 A CB -0.665 18.412 19.000 0.129 0.000 0.822 10 A HN 0.530 nan 8.150 nan 0.000 0.444 11 D N -2.024 118.424 120.400 0.080 0.000 2.144 11 D HA -0.118 4.550 4.640 0.047 0.000 0.200 11 D C 1.669 177.988 176.300 0.032 0.000 0.978 11 D CA 1.256 55.277 54.000 0.035 0.000 0.833 11 D CB -0.405 40.422 40.800 0.045 0.000 0.961 11 D HN 0.628 nan 8.370 nan 0.000 0.470 12 Y N 1.209 121.513 120.300 0.006 0.000 2.145 12 Y HA -0.154 4.420 4.550 0.041 0.000 0.286 12 Y C 2.254 178.153 175.900 -0.002 0.000 1.145 12 Y CA 1.208 59.357 58.100 0.081 0.000 1.148 12 Y CB -0.210 38.319 38.460 0.114 0.000 0.981 12 Y HN -0.104 nan 8.280 nan 0.000 0.507 13 L N -0.314 120.978 121.223 0.115 0.000 2.042 13 L HA -0.293 4.075 4.340 0.047 0.000 0.210 13 L C 2.326 178.951 176.870 -0.408 0.000 1.076 13 L CA 1.526 56.308 54.840 -0.096 0.000 0.749 13 L CB -0.535 41.473 42.059 -0.085 0.000 0.893 13 L HN 0.315 nan 8.230 nan 0.000 0.432 14 I N -0.839 119.537 120.570 -0.323 0.000 2.252 14 I HA -0.273 3.925 4.170 0.047 0.000 0.245 14 I C 2.788 178.610 176.117 -0.492 0.000 1.102 14 I CA 1.169 62.205 61.300 -0.440 0.000 1.385 14 I CB -0.383 37.480 38.000 -0.229 0.000 1.064 14 I HN 0.287 nan 8.210 nan 0.000 0.414 15 R N 0.371 120.584 120.500 -0.477 0.000 2.075 15 R HA -0.141 4.227 4.340 0.047 0.000 0.226 15 R C 1.812 177.647 176.300 -0.776 0.000 1.114 15 R CA 1.567 57.265 56.100 -0.671 0.000 0.972 15 R CB 0.015 29.785 30.300 -0.883 0.000 0.869 15 R HN 0.261 nan 8.270 nan 0.000 0.437 16 Y N 0.173 120.196 120.300 -0.462 0.000 2.442 16 Y HA 0.276 4.853 4.550 0.044 0.000 0.250 16 Y C 0.251 175.983 175.900 -0.280 0.000 1.113 16 Y CA -0.378 57.481 58.100 -0.400 0.000 1.273 16 Y CB 0.848 38.942 38.460 -0.610 0.000 1.138 16 Y HN -0.106 nan 8.280 nan 0.000 0.522 17 K N 0.934 121.162 120.400 -0.286 0.000 3.160 17 K HA -0.226 4.122 4.320 0.047 0.000 0.280 17 K C -0.236 176.423 176.600 0.099 0.000 1.154 17 K CA 1.054 57.138 56.287 -0.338 0.000 0.822 17 K CB -1.933 30.440 32.500 -0.211 0.000 1.239 17 K HN 0.699 nan 8.250 nan 0.000 0.489 18 R N -1.641 118.937 120.500 0.129 0.000 2.733 18 R HA 0.571 4.939 4.340 0.047 0.000 0.272 18 R C -0.444 175.990 176.300 0.223 0.000 1.029 18 R CA -1.200 55.028 56.100 0.213 0.000 0.888 18 R CB 0.783 31.202 30.300 0.198 0.000 1.251 18 R HN -0.058 nan 8.270 nan 0.000 0.464 19 L N 1.410 122.704 121.223 0.119 0.000 2.452 19 L HA 0.349 4.717 4.340 0.047 0.000 0.267 19 L C -1.826 175.039 176.870 -0.009 0.000 1.188 19 L CA -1.945 52.889 54.840 -0.009 0.000 0.821 19 L CB 0.316 42.286 42.059 -0.148 0.000 1.102 19 L HN 0.467 nan 8.230 nan 0.000 0.470 20 P HA 0.021 nan 4.420 nan 0.000 0.270 20 P C -0.227 177.010 177.300 -0.104 0.000 1.227 20 P CA -0.164 62.575 63.100 -0.602 0.000 0.788 20 P CB 0.382 31.717 31.700 -0.609 0.000 0.926 21 N N 0.714 119.336 118.700 -0.130 0.000 2.512 21 N HA -0.107 4.661 4.740 0.047 0.000 0.183 21 N C 0.879 176.355 175.510 -0.057 0.000 1.073 21 N CA 0.791 53.814 53.050 -0.046 0.000 0.911 21 N CB -0.510 37.948 38.487 -0.049 0.000 0.964 21 N HN 0.591 nan 8.380 nan 0.000 0.447 22 D N -1.100 119.230 120.400 -0.116 0.000 2.349 22 D HA -0.132 4.536 4.640 0.047 0.000 0.224 22 D C -0.276 175.813 176.300 -0.352 0.000 1.029 22 D CA 0.007 53.874 54.000 -0.221 0.000 0.879 22 D CB -0.190 40.440 40.800 -0.283 0.000 0.906 22 D HN 0.174 nan 8.370 nan 0.000 0.528 23 Y N 1.125 121.377 120.300 -0.080 0.000 2.323 23 Y HA 0.407 4.984 4.550 0.044 0.000 0.331 23 Y C 0.702 176.572 175.900 -0.050 0.000 1.092 23 Y CA -0.978 57.084 58.100 -0.062 0.000 1.150 23 Y CB 1.424 39.860 38.460 -0.039 0.000 1.200 23 Y HN -0.060 nan 8.280 nan 0.000 0.472 24 I N -0.681 119.928 120.570 0.065 0.000 2.828 24 I HA 0.702 4.901 4.170 0.047 0.000 0.302 24 I C -0.138 175.990 176.117 0.019 0.000 1.101 24 I CA -1.054 60.262 61.300 0.026 0.000 1.031 24 I CB 2.271 40.252 38.000 -0.033 0.000 1.231 24 I HN 0.557 nan 8.210 nan 0.000 0.427 25 T N 0.521 115.093 114.554 0.029 0.000 2.788 25 T HA 0.325 4.703 4.350 0.047 0.000 0.287 25 T C 0.798 175.492 174.700 -0.010 0.000 1.007 25 T CA -0.452 61.666 62.100 0.030 0.000 1.005 25 T CB 1.287 70.189 68.868 0.055 0.000 1.012 25 T HN 0.796 nan 8.240 nan 0.000 0.530 26 K N 0.367 120.776 120.400 0.016 0.000 2.063 26 K HA -0.101 4.247 4.320 0.047 0.000 0.208 26 K C 2.715 179.406 176.600 0.152 0.000 1.048 26 K CA 1.497 57.824 56.287 0.065 0.000 0.928 26 K CB -0.387 32.221 32.500 0.179 0.000 0.713 26 K HN 0.515 nan 8.250 nan 0.000 0.442 27 S N 1.039 116.806 115.700 0.113 0.000 2.383 27 S HA -0.142 4.356 4.470 0.047 0.000 0.227 27 S C 1.873 176.529 174.600 0.093 0.000 1.026 27 S CA 1.119 59.384 58.200 0.108 0.000 0.981 27 S CB -0.047 63.200 63.200 0.078 0.000 0.818 27 S HN 0.309 nan 8.310 nan 0.000 0.472 28 Q N 0.533 120.372 119.800 0.064 0.000 2.084 28 Q HA -0.036 4.332 4.340 0.047 0.000 0.202 28 Q C 2.445 178.476 176.000 0.051 0.000 0.978 28 Q CA 1.412 57.243 55.803 0.047 0.000 0.844 28 Q CB -0.299 28.456 28.738 0.027 0.000 0.898 28 Q HN 0.586 nan 8.270 nan 0.000 0.426 29 A N 0.344 123.187 122.820 0.038 0.000 1.898 29 A HA -0.143 4.205 4.320 0.047 0.000 0.216 29 A C 2.256 179.988 177.584 0.247 0.000 1.181 29 A CA 1.502 53.570 52.037 0.053 0.000 0.620 29 A CB -0.467 18.406 19.000 -0.212 0.000 0.819 29 A HN 0.231 nan 8.150 nan 0.000 0.442 30 S N 0.052 115.942 115.700 0.316 0.000 2.383 30 S HA -0.084 4.414 4.470 0.047 0.000 0.229 30 S C 2.228 176.917 174.600 0.147 0.000 1.030 30 S CA 1.170 59.531 58.200 0.268 0.000 1.002 30 S CB -0.446 62.884 63.200 0.218 0.000 0.829 30 S HN 0.798 nan 8.310 nan 0.000 0.467 31 A N 0.869 123.757 122.820 0.114 0.000 2.070 31 A HA 0.049 4.397 4.320 0.047 0.000 0.220 31 A C 1.825 179.450 177.584 0.069 0.000 1.159 31 A CA 0.996 53.078 52.037 0.075 0.000 0.656 31 A CB -0.492 18.543 19.000 0.059 0.000 0.800 31 A HN 0.499 nan 8.150 nan 0.000 0.453 32 L N -1.932 119.342 121.223 0.084 0.000 2.592 32 L HA 0.285 4.653 4.340 0.047 0.000 0.227 32 L C 1.523 178.443 176.870 0.083 0.000 1.127 32 L CA 0.545 55.428 54.840 0.071 0.000 0.884 32 L CB 0.131 42.228 42.059 0.063 0.000 1.065 32 L HN 0.533 nan 8.230 nan 0.000 0.457 33 G N -1.199 107.664 108.800 0.104 0.000 2.168 33 G HA2 -0.276 3.712 3.960 0.047 0.000 0.197 33 G HA3 -0.276 3.712 3.960 0.047 0.000 0.197 33 G C -0.188 174.784 174.900 0.121 0.000 0.997 33 G CA -0.468 44.682 45.100 0.083 0.000 0.658 33 G HN 0.253 nan 8.290 nan 0.000 0.513 34 W N 1.525 122.820 121.300 -0.010 0.000 2.264 34 W HA 0.497 5.185 4.660 0.047 0.000 0.331 34 W C -0.223 176.291 176.519 -0.009 0.000 1.364 34 W CA -0.119 57.215 57.345 -0.018 0.000 1.253 34 W CB 0.791 30.238 29.460 -0.022 0.000 1.215 34 W HN 0.330 nan 8.180 nan 0.000 0.561 35 V N 8.642 128.143 119.914 -0.688 0.000 2.482 35 V HA 0.356 4.504 4.120 0.047 0.000 0.295 35 V C 0.958 176.488 176.094 -0.940 0.000 1.026 35 V CA -0.261 61.590 62.300 -0.749 0.000 0.856 35 V CB 0.721 32.353 31.823 -0.317 0.000 1.001 35 V HN 0.862 nan 8.190 nan 0.000 0.424 36 A N 3.863 126.014 122.820 -1.114 0.000 1.892 36 A HA -0.161 4.187 4.320 0.047 0.000 0.218 36 A C 2.281 179.830 177.584 -0.058 0.000 1.188 36 A CA 2.518 54.235 52.037 -0.532 0.000 0.631 36 A CB -0.501 18.316 19.000 -0.306 0.000 0.822 36 A HN 1.171 nan 8.150 nan 0.000 0.447 37 S N -0.459 115.211 115.700 -0.050 0.000 2.469 37 S HA -0.095 4.404 4.470 0.047 0.000 0.238 37 S C 1.582 176.301 174.600 0.199 0.000 0.998 37 S CA 1.361 59.644 58.200 0.138 0.000 0.957 37 S CB -0.260 62.965 63.200 0.041 0.000 0.764 37 S HN 0.637 nan 8.310 nan 0.000 0.514 38 K N 0.785 121.173 120.400 -0.019 0.000 2.361 38 K HA 0.190 4.538 4.320 0.047 0.000 0.196 38 K C 1.245 177.637 176.600 -0.347 0.000 1.039 38 K CA 0.361 56.599 56.287 -0.082 0.000 1.001 38 K CB -0.430 32.011 32.500 -0.098 0.000 0.795 38 K HN 0.515 nan 8.250 nan 0.000 0.495 39 G N 3.894 112.333 108.800 -0.601 0.000 2.341 39 G HA2 -0.239 3.749 3.960 0.047 0.000 0.292 39 G HA3 -0.239 3.749 3.960 0.047 0.000 0.292 39 G C 0.034 174.731 174.900 -0.339 0.000 1.021 39 G CA 0.898 45.424 45.100 -0.956 0.000 0.905 39 G HN 0.549 nan 8.290 nan 0.000 0.508 40 D N -0.964 119.403 120.400 -0.054 0.000 2.463 40 D HA 0.173 4.841 4.640 0.047 0.000 0.224 40 D C 1.876 178.284 176.300 0.179 0.000 1.174 40 D CA -0.429 53.597 54.000 0.043 0.000 0.829 40 D CB 0.048 40.860 40.800 0.021 0.000 0.993 40 D HN 0.311 nan 8.370 nan 0.000 0.497 41 L N 1.494 122.874 121.223 0.262 0.000 2.012 41 L HA -0.050 4.318 4.340 0.047 0.000 0.210 41 L C 2.222 179.143 176.870 0.084 0.000 1.073 41 L CA 2.154 57.061 54.840 0.111 0.000 0.748 41 L CB -0.789 41.140 42.059 -0.217 0.000 0.891 41 L HN 0.149 nan 8.230 nan 0.000 0.431 42 A N -1.407 121.491 122.820 0.131 0.000 2.119 42 A HA -0.136 4.212 4.320 0.047 0.000 0.217 42 A C 2.092 179.694 177.584 0.030 0.000 1.153 42 A CA 1.375 53.456 52.037 0.072 0.000 0.692 42 A CB -0.483 18.536 19.000 0.031 0.000 0.799 42 A HN 0.635 nan 8.150 nan 0.000 0.458 43 E N -0.350 119.873 120.200 0.037 0.000 2.076 43 E HA -0.087 4.291 4.350 0.047 0.000 0.190 43 E C 2.004 178.621 176.600 0.029 0.000 0.979 43 E CA 1.360 57.774 56.400 0.024 0.000 0.807 43 E CB -0.170 29.543 29.700 0.021 0.000 0.761 43 E HN 0.602 nan 8.360 nan 0.000 0.454 44 V N -2.002 117.941 119.914 0.049 0.000 3.052 44 V HA 0.302 4.450 4.120 0.047 0.000 0.254 44 V C 0.978 177.089 176.094 0.028 0.000 1.100 44 V CA 0.773 63.102 62.300 0.048 0.000 1.112 44 V CB 0.364 32.237 31.823 0.083 0.000 0.738 44 V HN 0.105 nan 8.190 nan 0.000 0.469 45 A N 1.311 124.139 122.820 0.015 0.000 3.370 45 A HA 0.700 5.048 4.320 0.047 0.000 0.295 45 A C -2.877 174.697 177.584 -0.017 0.000 1.030 45 A CA -1.218 50.812 52.037 -0.012 0.000 0.883 45 A CB 0.040 19.017 19.000 -0.038 0.000 1.191 45 A HN 0.383 nan 8.150 nan 0.000 0.507 46 P HA 0.242 nan 4.420 nan 0.000 0.262 46 P C 1.214 178.491 177.300 -0.037 0.000 1.182 46 P CA 2.134 65.221 63.100 -0.020 0.000 0.761 46 P CB 0.749 32.437 31.700 -0.021 0.000 0.795 47 G N 1.338 110.112 108.800 -0.045 0.000 2.184 47 G HA2 -0.217 3.771 3.960 0.047 0.000 0.264 47 G HA3 -0.217 3.771 3.960 0.047 0.000 0.264 47 G C 0.124 174.967 174.900 -0.096 0.000 0.975 47 G CA 0.041 45.099 45.100 -0.070 0.000 0.642 47 G HN 0.527 nan 8.290 nan 0.000 0.536 48 K N 0.623 120.975 120.400 -0.081 0.000 2.098 48 K HA 0.759 5.107 4.320 0.047 0.000 0.258 48 K C -0.080 176.432 176.600 -0.147 0.000 0.973 48 K CA -0.348 55.851 56.287 -0.147 0.000 0.898 48 K CB 1.724 34.144 32.500 -0.133 0.000 1.057 48 K HN 0.148 nan 8.250 nan 0.000 0.447 49 S N 1.106 116.613 115.700 -0.322 0.000 2.566 49 S HA 0.490 4.988 4.470 0.047 0.000 0.298 49 S C -0.031 174.401 174.600 -0.280 0.000 1.083 49 S CA -0.855 57.134 58.200 -0.351 0.000 0.978 49 S CB 1.141 64.072 63.200 -0.448 0.000 1.073 49 S HN 0.311 nan 8.310 nan 0.000 0.491 50 I N 2.586 122.987 120.570 -0.282 0.000 2.533 50 I HA 0.502 4.700 4.170 0.047 0.000 0.284 50 I C 0.909 177.121 176.117 0.158 0.000 1.109 50 I CA 0.629 61.837 61.300 -0.153 0.000 1.412 50 I CB -0.204 37.606 38.000 -0.317 0.000 1.396 50 I HN 0.824 nan 8.210 nan 0.000 0.543 51 G N 2.748 111.678 108.800 0.216 0.000 2.579 51 G HA2 0.516 4.504 3.960 0.047 0.000 0.292 51 G HA3 0.516 4.504 3.960 0.047 0.000 0.292 51 G C -0.030 174.955 174.900 0.142 0.000 1.484 51 G CA 0.118 45.337 45.100 0.198 0.000 0.813 51 G HN 0.929 nan 8.290 nan 0.000 0.515 52 G N -0.337 108.551 108.800 0.146 0.000 2.184 52 G HA2 -0.186 3.802 3.960 0.047 0.000 0.206 52 G HA3 -0.186 3.802 3.960 0.047 0.000 0.206 52 G C -0.053 174.913 174.900 0.110 0.000 0.995 52 G CA 0.339 45.542 45.100 0.170 0.000 0.651 52 G HN 0.794 nan 8.290 nan 0.000 0.511 53 D N 0.531 120.989 120.400 0.096 0.000 2.339 53 D HA 0.391 5.059 4.640 0.047 0.000 0.245 53 D C 0.899 177.238 176.300 0.065 0.000 1.115 53 D CA -0.096 53.951 54.000 0.079 0.000 0.917 53 D CB 1.991 42.847 40.800 0.094 0.000 1.192 53 D HN 0.076 nan 8.370 nan 0.000 0.428 54 V N 2.131 122.074 119.914 0.050 0.000 2.637 54 V HA -0.029 4.119 4.120 0.047 0.000 0.296 54 V C 0.068 176.220 176.094 0.097 0.000 1.046 54 V CA 0.015 62.342 62.300 0.046 0.000 1.066 54 V CB 0.254 32.084 31.823 0.011 0.000 0.968 54 V HN 0.330 nan 8.190 nan 0.000 0.483 55 F N 4.680 124.607 119.950 -0.038 0.000 2.388 55 F HA 0.359 4.910 4.527 0.039 0.000 0.358 55 F C 1.438 177.198 175.800 -0.067 0.000 1.122 55 F CA -0.146 57.811 58.000 -0.072 0.000 1.056 55 F CB 1.806 40.762 39.000 -0.074 0.000 1.155 55 F HN 0.584 nan 8.300 nan 0.000 0.461 56 S N 3.926 119.271 115.700 -0.591 0.000 2.399 56 S HA -0.201 4.297 4.470 0.047 0.000 0.231 56 S C 1.213 175.536 174.600 -0.462 0.000 1.022 56 S CA 1.343 59.288 58.200 -0.425 0.000 0.983 56 S CB -0.602 62.383 63.200 -0.359 0.000 0.803 56 S HN 0.900 nan 8.310 nan 0.000 0.480 57 N N 1.568 119.726 118.700 -0.904 0.000 2.725 57 N HA -0.221 4.547 4.740 0.047 0.000 0.249 57 N C 0.689 175.993 175.510 -0.344 0.000 1.103 57 N CA 1.096 53.804 53.050 -0.570 0.000 0.707 57 N CB -1.639 36.656 38.487 -0.320 0.000 1.043 57 N HN 0.876 nan 8.380 nan 0.000 0.553 58 R N -0.915 119.367 120.500 -0.364 0.000 2.189 58 R HA -0.064 4.304 4.340 0.047 0.000 0.223 58 R C 0.957 177.163 176.300 -0.157 0.000 1.092 58 R CA 1.586 57.556 56.100 -0.216 0.000 0.989 58 R CB -0.175 30.006 30.300 -0.198 0.000 0.876 58 R HN 0.292 nan 8.270 nan 0.000 0.457 59 E N 0.614 120.718 120.200 -0.161 0.000 2.427 59 E HA 0.092 4.470 4.350 0.047 0.000 0.196 59 E C 1.080 177.640 176.600 -0.067 0.000 1.028 59 E CA 0.798 57.148 56.400 -0.083 0.000 0.864 59 E CB 0.166 29.846 29.700 -0.033 0.000 0.813 59 E HN 0.600 nan 8.360 nan 0.000 0.514 60 G N 1.158 109.895 108.800 -0.105 0.000 2.179 60 G HA2 -0.404 3.584 3.960 0.047 0.000 0.257 60 G HA3 -0.404 3.584 3.960 0.047 0.000 0.257 60 G C 0.922 175.760 174.900 -0.103 0.000 1.010 60 G CA 0.607 45.648 45.100 -0.098 0.000 0.736 60 G HN 0.275 nan 8.290 nan 0.000 0.513 61 R N -1.096 119.337 120.500 -0.112 0.000 2.236 61 R HA 0.232 4.600 4.340 0.047 0.000 0.208 61 R C 1.103 177.209 176.300 -0.323 0.000 1.036 61 R CA 0.495 56.536 56.100 -0.097 0.000 1.001 61 R CB 0.063 30.433 30.300 0.116 0.000 0.896 61 R HN 0.453 nan 8.270 nan 0.000 0.464 62 L N 1.934 122.829 121.223 -0.547 0.000 2.331 62 L HA 0.393 4.761 4.340 0.047 0.000 0.275 62 L C -2.213 174.447 176.870 -0.351 0.000 1.022 62 L CA -2.555 51.791 54.840 -0.822 0.000 0.812 62 L CB 1.386 42.483 42.059 -1.603 0.000 1.257 62 L HN -0.192 nan 8.230 nan 0.000 0.435 63 P HA 0.097 nan 4.420 nan 0.000 0.271 63 P C -0.903 176.533 177.300 0.226 0.000 1.216 63 P CA -0.312 62.834 63.100 0.077 0.000 0.771 63 P CB 0.938 32.723 31.700 0.142 0.000 0.864 64 S N 1.497 117.279 115.700 0.136 0.000 2.690 64 S HA 0.928 5.426 4.470 0.047 0.000 0.291 64 S C -0.350 174.294 174.600 0.073 0.000 1.138 64 S CA -0.689 57.599 58.200 0.148 0.000 1.013 64 S CB 1.691 64.944 63.200 0.087 0.000 1.053 64 S HN 0.764 nan 8.310 nan 0.000 0.539 65 A N 0.101 122.940 122.820 0.032 0.000 2.583 65 A HA 0.717 5.065 4.320 0.047 0.000 0.292 65 A C -0.327 177.234 177.584 -0.037 0.000 1.045 65 A CA -0.500 51.532 52.037 -0.008 0.000 0.672 65 A CB 0.345 19.335 19.000 -0.017 0.000 1.283 65 A HN 1.478 nan 8.150 nan 0.000 0.419 66 G N 0.172 108.951 108.800 -0.035 0.000 2.325 66 G HA2 0.659 4.647 3.960 0.047 0.000 0.298 66 G HA3 0.659 4.647 3.960 0.047 0.000 0.298 66 G C 0.372 175.240 174.900 -0.055 0.000 1.134 66 G CA 0.509 45.584 45.100 -0.041 0.000 0.876 66 G HN 1.822 nan 8.290 nan 0.000 0.452 67 S N 2.286 117.948 115.700 -0.063 0.000 2.503 67 S HA 0.334 4.832 4.470 0.047 0.000 0.317 67 S C 0.759 175.281 174.600 -0.130 0.000 1.162 67 S CA -0.201 57.950 58.200 -0.080 0.000 1.124 67 S CB 0.000 nan 63.200 nan 0.000 1.207 67 S HN 0.703 nan 8.310 nan 0.000 0.538 68 R N 2.894 123.299 120.500 -0.159 0.000 2.229 68 R HA 0.460 4.829 4.340 0.047 0.000 0.328 68 R C -0.883 175.241 176.300 -0.292 0.000 1.009 68 R CA -0.234 55.696 56.100 -0.283 0.000 0.864 68 R CB 0.621 30.727 30.300 -0.323 0.000 1.085 68 R HN 0.469 nan 8.270 nan 0.000 0.453 69 T N 3.973 118.311 114.554 -0.359 0.000 2.895 69 T HA 0.385 4.763 4.350 0.047 0.000 0.283 69 T C -1.199 173.239 174.700 -0.436 0.000 1.014 69 T CA -0.228 61.713 62.100 -0.265 0.000 1.037 69 T CB 0.664 69.415 68.868 -0.194 0.000 1.006 69 T HN 0.495 nan 8.240 nan 0.000 0.468 70 W N 1.667 122.880 121.300 -0.144 0.000 2.666 70 W HA 0.663 5.349 4.660 0.043 0.000 0.334 70 W C 0.399 176.793 176.519 -0.208 0.000 1.051 70 W CA -0.912 56.330 57.345 -0.171 0.000 1.224 70 W CB 1.305 30.752 29.460 -0.023 0.000 1.405 70 W HN 0.340 nan 8.180 nan 0.000 0.513 71 R N 1.295 121.660 120.500 -0.225 0.000 2.888 71 R HA 0.559 4.927 4.340 0.047 0.000 0.266 71 R C -0.690 175.393 176.300 -0.362 0.000 1.020 71 R CA -1.179 54.711 56.100 -0.350 0.000 0.963 71 R CB 2.529 32.474 30.300 -0.593 0.000 1.197 71 R HN 0.623 nan 8.270 nan 0.000 0.481 72 E N 0.183 120.344 120.200 -0.064 0.000 2.392 72 E HA 0.816 5.195 4.350 0.047 0.000 0.269 72 E C -1.620 175.110 176.600 0.216 0.000 0.924 72 E CA -1.283 55.186 56.400 0.116 0.000 0.784 72 E CB 2.245 32.033 29.700 0.147 0.000 1.292 72 E HN 0.560 nan 8.360 nan 0.000 0.447 73 A N 1.603 124.552 122.820 0.215 0.000 2.517 73 A HA 0.454 4.803 4.320 0.047 0.000 0.297 73 A C -1.641 176.047 177.584 0.173 0.000 1.050 73 A CA -0.947 51.166 52.037 0.127 0.000 0.694 73 A CB 1.437 20.349 19.000 -0.145 0.000 1.277 73 A HN 0.610 nan 8.150 nan 0.000 0.400 74 D N 1.276 121.814 120.400 0.230 0.000 2.382 74 D HA 0.489 5.158 4.640 0.047 0.000 0.245 74 D C 0.017 176.426 176.300 0.181 0.000 1.120 74 D CA 0.478 54.580 54.000 0.169 0.000 0.890 74 D CB 0.746 41.597 40.800 0.086 0.000 1.201 74 D HN 0.312 nan 8.370 nan 0.000 0.433 75 I N 2.203 122.792 120.570 0.031 0.000 2.646 75 I HA 0.195 4.393 4.170 0.047 0.000 0.299 75 I C 0.426 176.466 176.117 -0.130 0.000 1.036 75 I CA -0.564 60.647 61.300 -0.148 0.000 1.074 75 I CB 1.643 39.281 38.000 -0.604 0.000 1.258 75 I HN 0.362 nan 8.210 nan 0.000 0.430 76 N N 2.397 121.016 118.700 -0.134 0.000 2.800 76 N HA -0.288 4.480 4.740 0.047 0.000 0.250 76 N C -0.442 175.059 175.510 -0.015 0.000 1.078 76 N CA 0.793 53.791 53.050 -0.086 0.000 0.804 76 N CB -1.665 36.761 38.487 -0.103 0.000 1.135 76 N HN 0.644 nan 8.380 nan 0.000 0.565 77 Y N 0.477 120.724 120.300 -0.087 0.000 2.335 77 Y HA 0.371 4.951 4.550 0.051 0.000 0.331 77 Y C 1.214 177.058 175.900 -0.092 0.000 1.094 77 Y CA 0.036 58.092 58.100 -0.073 0.000 1.253 77 Y CB 0.830 39.243 38.460 -0.078 0.000 1.203 77 Y HN -0.132 nan 8.280 nan 0.000 0.508 78 V N 3.017 122.403 119.914 -0.880 0.000 3.054 78 V HA 0.221 4.369 4.120 0.047 0.000 0.227 78 V C -0.101 175.457 176.094 -0.892 0.000 1.252 78 V CA 0.828 62.744 62.300 -0.640 0.000 1.279 78 V CB 0.344 31.963 31.823 -0.341 0.000 1.118 78 V HN 0.788 nan 8.190 nan 0.000 0.504 79 S N -1.589 113.519 115.700 -0.986 0.000 2.611 79 S HA 0.716 5.214 4.470 0.047 0.000 0.268 79 S C -0.143 174.295 174.600 -0.271 0.000 1.156 79 S CA 0.287 58.164 58.200 -0.537 0.000 0.817 79 S CB 1.481 64.544 63.200 -0.228 0.000 1.122 79 S HN 1.854 nan 8.310 nan 0.000 0.466 80 G N 0.552 109.346 108.800 -0.011 0.000 2.527 80 G HA2 -0.023 3.965 3.960 0.047 0.000 0.227 80 G HA3 -0.023 3.965 3.960 0.047 0.000 0.227 80 G C -0.629 174.352 174.900 0.134 0.000 1.291 80 G CA -0.330 44.785 45.100 0.026 0.000 0.904 80 G HN 1.142 nan 8.290 nan 0.000 0.577 81 F N 1.720 121.804 119.950 0.224 0.000 2.450 81 F HA 0.499 5.054 4.527 0.046 0.000 0.339 81 F C 1.825 177.801 175.800 0.294 0.000 1.146 81 F CA 0.110 58.249 58.000 0.232 0.000 1.267 81 F CB 0.491 39.572 39.000 0.134 0.000 1.178 81 F HN 0.445 nan 8.300 nan 0.000 0.585 82 R N 1.634 122.381 120.500 0.412 0.000 2.643 82 R HA 0.088 4.456 4.340 0.047 0.000 0.270 82 R C 0.088 176.535 176.300 0.245 0.000 1.061 82 R CA -0.478 55.779 56.100 0.262 0.000 1.107 82 R CB 0.187 30.584 30.300 0.161 0.000 0.999 82 R HN 0.694 nan 8.270 nan 0.000 0.460 83 N N 0.984 119.811 118.700 0.212 0.000 2.514 83 N HA 0.184 4.952 4.740 0.047 0.000 0.299 83 N C -0.071 175.493 175.510 0.089 0.000 1.292 83 N CA -0.401 52.730 53.050 0.136 0.000 0.963 83 N CB 0.309 38.877 38.487 0.135 0.000 1.124 83 N HN 0.480 nan 8.380 nan 0.000 0.580 84 A N -1.813 121.040 122.820 0.056 0.000 2.308 84 A HA 0.208 4.556 4.320 0.047 0.000 0.217 84 A C -0.545 177.052 177.584 0.022 0.000 1.216 84 A CA -0.132 51.931 52.037 0.043 0.000 0.864 84 A CB -0.481 18.529 19.000 0.016 0.000 0.902 84 A HN 0.581 nan 8.150 nan 0.000 0.499 85 D N 1.136 121.572 120.400 0.060 0.000 2.233 85 D HA 0.522 5.190 4.640 0.047 0.000 0.240 85 D C -0.055 176.297 176.300 0.087 0.000 1.074 85 D CA 0.110 54.182 54.000 0.119 0.000 0.838 85 D CB 0.980 41.835 40.800 0.092 0.000 1.124 85 D HN 0.105 nan 8.370 nan 0.000 0.475 86 R N 1.636 122.230 120.500 0.157 0.000 2.698 86 R HA 0.490 4.858 4.340 0.047 0.000 0.275 86 R C -1.127 175.374 176.300 0.335 0.000 1.001 86 R CA -1.048 55.147 56.100 0.158 0.000 0.896 86 R CB 1.918 32.228 30.300 0.016 0.000 1.218 86 R HN 0.274 nan 8.270 nan 0.000 0.462 87 L N 1.654 123.063 121.223 0.309 0.000 2.307 87 L HA 0.525 4.893 4.340 0.047 0.000 0.284 87 L C -0.923 176.145 176.870 0.330 0.000 1.023 87 L CA -0.617 54.443 54.840 0.367 0.000 0.810 87 L CB 1.976 44.239 42.059 0.340 0.000 1.231 87 L HN 0.356 nan 8.230 nan 0.000 0.423 88 V N 5.513 125.619 119.914 0.321 0.000 2.487 88 V HA 0.500 4.648 4.120 0.047 0.000 0.298 88 V C -1.090 175.285 176.094 0.468 0.000 1.028 88 V CA -0.635 61.781 62.300 0.192 0.000 0.860 88 V CB 1.265 32.959 31.823 -0.215 0.000 0.991 88 V HN 0.672 nan 8.190 nan 0.000 0.427 89 Y N 1.984 122.514 120.300 0.383 0.000 2.477 89 Y HA 0.846 5.416 4.550 0.033 0.000 0.347 89 Y C 0.105 176.049 175.900 0.073 0.000 0.981 89 Y CA -0.959 57.331 58.100 0.316 0.000 1.033 89 Y CB 1.678 40.284 38.460 0.244 0.000 1.245 89 Y HN 0.595 nan 8.280 nan 0.000 0.455 90 S N 0.545 116.076 115.700 -0.283 0.000 2.687 90 S HA 0.295 4.793 4.470 0.047 0.000 0.283 90 S C 0.847 174.964 174.600 -0.805 0.000 1.170 90 S CA -0.135 57.494 58.200 -0.951 0.000 1.008 90 S CB 1.305 63.590 63.200 -1.525 0.000 1.026 90 S HN 1.019 nan 8.310 nan 0.000 0.541 91 S N 0.100 115.331 115.700 -0.783 0.000 2.447 91 S HA -0.120 4.378 4.470 0.047 0.000 0.233 91 S C 0.788 174.860 174.600 -0.881 0.000 1.006 91 S CA 0.927 58.670 58.200 -0.761 0.000 0.957 91 S CB -0.788 62.135 63.200 -0.462 0.000 0.773 91 S HN 0.904 nan 8.310 nan 0.000 0.507 92 D N -0.759 119.237 120.400 -0.672 0.000 2.395 92 D HA 0.057 4.725 4.640 0.047 0.000 0.226 92 D C -0.302 175.850 176.300 -0.247 0.000 1.146 92 D CA -0.721 53.026 54.000 -0.421 0.000 0.830 92 D CB -1.315 39.356 40.800 -0.214 0.000 0.958 92 D HN 0.622 nan 8.370 nan 0.000 0.501 93 W N -0.198 121.079 121.300 -0.038 0.000 3.750 93 W HA -0.232 4.452 4.660 0.038 0.000 0.329 93 W C -0.408 176.142 176.519 0.052 0.000 1.247 93 W CA -0.489 56.871 57.345 0.025 0.000 0.698 93 W CB -2.313 27.155 29.460 0.014 0.000 2.324 93 W HN 0.061 nan 8.180 nan 0.000 1.357 94 L N 1.583 122.887 121.223 0.134 0.000 2.416 94 L HA 0.400 4.768 4.340 0.047 0.000 0.272 94 L C 0.847 177.958 176.870 0.402 0.000 1.161 94 L CA -0.030 54.959 54.840 0.249 0.000 0.845 94 L CB 0.232 42.489 42.059 0.329 0.000 1.119 94 L HN -0.040 nan 8.230 nan 0.000 0.464 95 I N 3.141 123.921 120.570 0.351 0.000 2.447 95 I HA 0.343 4.541 4.170 0.047 0.000 0.287 95 I C -1.050 175.223 176.117 0.259 0.000 1.023 95 I CA -0.575 60.960 61.300 0.391 0.000 1.083 95 I CB 1.617 39.793 38.000 0.294 0.000 1.245 95 I HN 0.366 nan 8.210 nan 0.000 0.434 96 Y N 4.708 125.151 120.300 0.238 0.000 2.524 96 Y HA 0.536 5.113 4.550 0.045 0.000 0.344 96 Y C -0.119 175.891 175.900 0.183 0.000 1.012 96 Y CA -0.945 57.250 58.100 0.157 0.000 1.068 96 Y CB 2.084 40.577 38.460 0.055 0.000 1.249 96 Y HN 0.430 nan 8.280 nan 0.000 0.468 97 K N -0.310 120.243 120.400 0.255 0.000 2.259 97 K HA 0.800 5.148 4.320 0.047 0.000 0.249 97 K C -1.144 175.507 176.600 0.086 0.000 0.942 97 K CA -0.857 55.491 56.287 0.102 0.000 0.816 97 K CB 2.332 34.579 32.500 -0.422 0.000 1.155 97 K HN 0.560 nan 8.250 nan 0.000 0.428 98 T N 0.149 114.713 114.554 0.017 0.000 2.893 98 T HA 0.295 4.673 4.350 0.047 0.000 0.293 98 T C 0.010 174.664 174.700 -0.076 0.000 1.027 98 T CA -0.484 61.496 62.100 -0.201 0.000 0.988 98 T CB 1.395 69.918 68.868 -0.575 0.000 1.043 98 T HN 0.775 nan 8.240 nan 0.000 0.461 99 T N -0.110 114.387 114.554 -0.095 0.000 3.132 99 T HA 0.259 4.637 4.350 0.047 0.000 0.274 99 T C 0.107 174.786 174.700 -0.034 0.000 1.011 99 T CA -0.122 61.983 62.100 0.008 0.000 0.899 99 T CB -0.121 68.764 68.868 0.029 0.000 1.089 99 T HN 0.639 nan 8.240 nan 0.000 0.543 100 D N -0.041 120.296 120.400 -0.106 0.000 2.819 100 D HA 0.090 4.758 4.640 0.047 0.000 0.326 100 D C 0.234 176.509 176.300 -0.042 0.000 1.408 100 D CA -0.671 53.291 54.000 -0.064 0.000 0.811 100 D CB -1.295 39.464 40.800 -0.068 0.000 1.148 100 D HN 0.465 nan 8.370 nan 0.000 0.457 101 H N 0.969 119.872 119.070 -0.277 0.000 2.756 101 H HA -0.294 4.290 4.556 0.047 0.000 0.315 101 H C -0.633 174.551 175.328 -0.240 0.000 1.210 101 H CA 1.164 56.994 56.048 -0.363 0.000 1.150 101 H CB -1.296 28.402 29.762 -0.106 0.000 1.463 101 H HN 0.411 nan 8.280 nan 0.000 0.427 102 Y N -4.483 115.642 120.300 -0.292 0.000 4.879 102 Y HA -0.355 4.222 4.550 0.045 0.000 0.247 102 Y C 1.671 177.364 175.900 -0.346 0.000 0.985 102 Y CA 1.176 59.022 58.100 -0.422 0.000 2.000 102 Y CB -2.076 36.343 38.460 -0.068 0.000 1.519 102 Y HN 0.435 nan 8.280 nan 0.000 0.613 103 A N 0.022 122.742 122.820 -0.167 0.000 1.872 103 A HA 0.176 4.524 4.320 0.047 0.000 0.214 103 A C 1.429 178.931 177.584 -0.136 0.000 1.187 103 A CA 1.932 53.920 52.037 -0.082 0.000 0.614 103 A CB -0.254 18.722 19.000 -0.039 0.000 0.826 103 A HN 0.714 nan 8.150 nan 0.000 0.442 104 T N -4.015 110.367 114.554 -0.287 0.000 2.906 104 T HA 0.697 5.075 4.350 0.047 0.000 0.295 104 T C -0.858 173.580 174.700 -0.436 0.000 1.061 104 T CA -0.695 61.285 62.100 -0.200 0.000 1.000 104 T CB 1.499 70.319 68.868 -0.079 0.000 1.103 104 T HN 0.081 nan 8.240 nan 0.000 0.486 105 F N 0.012 119.978 119.950 0.026 0.000 2.576 105 F HA 0.673 5.227 4.527 0.046 0.000 0.313 105 F C 0.293 176.164 175.800 0.119 0.000 1.078 105 F CA -0.764 57.277 58.000 0.068 0.000 0.921 105 F CB 2.994 42.030 39.000 0.060 0.000 1.232 105 F HN 0.624 nan 8.300 nan 0.000 0.459 106 T N 1.731 116.458 114.554 0.288 0.000 2.841 106 T HA 0.353 4.731 4.350 0.047 0.000 0.285 106 T C -0.594 174.090 174.700 -0.025 0.000 0.991 106 T CA -0.739 61.426 62.100 0.108 0.000 0.966 106 T CB 1.548 70.404 68.868 -0.020 0.000 0.962 106 T HN 0.525 nan 8.240 nan 0.000 0.438 107 R N 2.994 123.315 120.500 -0.299 0.000 2.442 107 R HA 0.342 4.710 4.340 0.047 0.000 0.291 107 R C 0.950 177.069 176.300 -0.302 0.000 1.069 107 R CA -0.000 55.669 56.100 -0.719 0.000 1.022 107 R CB 0.106 29.908 30.300 -0.831 0.000 0.976 107 R HN 0.811 nan 8.270 nan 0.000 0.443 108 I N -0.421 120.021 120.570 -0.214 0.000 4.403 108 I HA 0.370 4.568 4.170 0.047 0.000 0.331 108 I C -0.019 176.073 176.117 -0.042 0.000 1.327 108 I CA -0.515 60.731 61.300 -0.090 0.000 1.175 108 I CB 0.368 38.339 38.000 -0.048 0.000 1.165 108 I HN 0.328 nan 8.210 nan 0.000 0.413 109 R N 0.000 120.480 120.500 -0.033 0.000 2.786 109 R HA 0.000 4.368 4.340 0.047 0.000 0.208 109 R CA 0.000 56.110 56.100 0.016 0.000 0.921 109 R CB 0.000 30.340 30.300 0.067 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535