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 3k12_1_A DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAARE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.341 175.328 0.022 0.000 0.993 4 H CA 0.000 56.057 56.048 0.014 0.000 1.023 4 H CB 0.000 29.768 29.762 0.010 0.000 1.292 5 I N 0.998 121.624 120.570 0.094 0.000 2.498 5 I HA 0.257 4.439 4.170 0.020 0.000 0.290 5 I C -0.913 175.104 176.117 -0.167 0.000 1.032 5 I CA -0.516 60.786 61.300 0.003 0.000 1.073 5 I CB 2.299 40.305 38.000 0.011 0.000 1.251 5 I HN 0.452 nan 8.210 nan 0.000 0.426 6 E N 5.965 126.120 120.200 -0.075 0.000 2.166 6 E HA 0.475 4.837 4.350 0.020 0.000 0.275 6 E C -0.960 175.632 176.600 -0.013 0.000 0.941 6 E CA -1.012 55.321 56.400 -0.111 0.000 0.784 6 E CB 1.805 31.517 29.700 0.021 0.000 1.115 6 E HN 0.287 nan 8.360 nan 0.000 0.399 7 R N 2.566 122.969 120.500 -0.161 0.000 2.393 7 R HA 0.418 4.770 4.340 0.020 0.000 0.310 7 R C -0.885 175.252 176.300 -0.272 0.000 0.968 7 R CA -0.587 55.463 56.100 -0.082 0.000 0.867 7 R CB 0.602 30.849 30.300 -0.088 0.000 1.124 7 R HN 0.414 nan 8.270 nan 0.000 0.450 8 F N 1.686 121.626 119.950 -0.018 0.000 2.449 8 F HA 0.356 4.887 4.527 0.007 0.000 0.342 8 F C 0.464 176.260 175.800 -0.008 0.000 1.127 8 F CA -0.575 57.417 58.000 -0.012 0.000 0.975 8 F CB 1.590 40.584 39.000 -0.009 0.000 1.146 8 F HN 0.337 nan 8.300 nan 0.000 0.444 9 E N 1.478 121.736 120.200 0.095 0.000 2.336 9 E HA 0.651 5.013 4.350 0.020 0.000 0.267 9 E C -1.491 175.147 176.600 0.063 0.000 0.906 9 E CA -1.281 55.160 56.400 0.067 0.000 0.781 9 E CB 2.786 32.500 29.700 0.023 0.000 1.261 9 E HN 0.185 nan 8.360 nan 0.000 0.436 10 V N 2.005 121.951 119.914 0.052 0.000 2.364 10 V HA 0.229 4.361 4.120 0.020 0.000 0.272 10 V C -0.518 175.596 176.094 0.034 0.000 1.036 10 V CA -0.611 61.715 62.300 0.043 0.000 0.880 10 V CB 1.088 32.935 31.823 0.041 0.000 0.991 10 V HN 0.395 nan 8.190 nan 0.000 0.460 11 V N 6.009 125.939 119.914 0.027 0.000 2.384 11 V HA 0.469 4.601 4.120 0.020 0.000 0.287 11 V C -0.136 175.974 176.094 0.027 0.000 1.020 11 V CA -0.907 61.407 62.300 0.022 0.000 0.850 11 V CB 1.746 33.575 31.823 0.011 0.000 0.987 11 V HN 0.841 nan 8.190 nan 0.000 0.436 12 K N 4.372 124.791 120.400 0.032 0.000 2.394 12 K HA 0.566 4.898 4.320 0.020 0.000 0.260 12 K C -0.430 176.189 176.600 0.030 0.000 0.967 12 K CA -0.606 55.703 56.287 0.037 0.000 0.855 12 K CB 2.185 34.718 32.500 0.054 0.000 1.101 12 K HN 0.516 nan 8.250 nan 0.000 0.433 13 R N 3.304 123.819 120.500 0.025 0.000 2.239 13 R HA 0.212 4.564 4.340 0.020 0.000 0.332 13 R C -0.781 175.532 176.300 0.021 0.000 0.988 13 R CA -0.585 55.527 56.100 0.020 0.000 0.859 13 R CB 0.660 30.968 30.300 0.014 0.000 1.148 13 R HN 0.515 nan 8.270 nan 0.000 0.482 14 R N 2.845 123.358 120.500 0.022 0.000 2.346 14 R HA 0.390 4.742 4.340 0.020 0.000 0.311 14 R C -0.909 175.401 176.300 0.017 0.000 0.983 14 R CA -0.392 55.721 56.100 0.021 0.000 0.880 14 R CB 1.545 31.857 30.300 0.021 0.000 1.100 14 R HN 0.669 nan 8.270 nan 0.000 0.453 15 A N 4.236 127.065 122.820 0.016 0.000 2.544 15 A HA 0.104 4.436 4.320 0.020 0.000 0.301 15 A C 0.030 177.626 177.584 0.020 0.000 1.368 15 A CA -0.260 51.786 52.037 0.016 0.000 1.045 15 A CB 0.064 19.072 19.000 0.012 0.000 1.129 15 A HN 0.857 nan 8.150 nan 0.000 0.540 19 L N 3.190 124.511 121.223 0.162 0.000 2.307 19 L HA 0.556 4.908 4.340 0.020 0.000 0.284 19 L C 0.128 177.143 176.870 0.241 0.000 1.023 19 L CA -0.502 54.447 54.840 0.182 0.000 0.810 19 L CB 1.690 43.813 42.059 0.106 0.000 1.231 19 L HN 0.890 nan 8.230 nan 0.000 0.423 20 H N 2.995 122.160 119.070 0.158 0.000 2.887 20 H HA 0.313 4.881 4.556 0.020 0.000 0.300 20 H C 0.607 175.993 175.328 0.097 0.000 1.038 20 H CA 0.301 56.424 56.048 0.125 0.000 1.352 20 H CB 1.245 31.105 29.762 0.164 0.000 1.473 20 H HN 0.847 nan 8.280 nan 0.000 0.503 21 G N 4.840 113.614 108.800 -0.043 0.000 2.665 21 G HA2 -0.437 3.535 3.960 0.020 0.000 0.326 21 G HA3 -0.437 3.535 3.960 0.020 0.000 0.326 21 G C 0.507 175.386 174.900 -0.036 0.000 1.231 21 G CA 0.852 45.899 45.100 -0.090 0.000 0.992 21 G HN 0.728 nan 8.290 nan 0.000 0.549 22 N N 0.957 119.622 118.700 -0.058 0.000 2.251 22 N HA 0.349 5.101 4.740 0.020 0.000 0.217 22 N C -0.517 174.971 175.510 -0.037 0.000 1.124 22 N CA 0.304 53.333 53.050 -0.034 0.000 0.843 22 N CB 0.616 39.081 38.487 -0.036 0.000 1.024 22 N HN 0.409 nan 8.380 nan 0.000 0.501 23 T N 0.557 115.098 114.554 -0.022 0.000 2.829 23 T HA 0.394 4.756 4.350 0.020 0.000 0.280 23 T C -0.232 174.424 174.700 -0.073 0.000 0.999 23 T CA -0.461 61.592 62.100 -0.078 0.000 0.983 23 T CB 2.593 71.420 68.868 -0.069 0.000 0.968 23 T HN -0.303 nan 8.240 nan 0.000 0.446 24 V N 3.690 123.485 119.914 -0.199 0.000 2.417 24 V HA 0.427 4.559 4.120 0.020 0.000 0.291 24 V C -1.239 174.689 176.094 -0.276 0.000 1.024 24 V CA -0.895 61.341 62.300 -0.107 0.000 0.861 24 V CB 0.702 32.492 31.823 -0.055 0.000 0.985 24 V HN 0.820 nan 8.190 nan 0.000 0.436 25 Y N 4.770 125.094 120.300 0.041 0.000 2.328 25 Y HA 0.635 5.197 4.550 0.020 0.000 0.337 25 Y C 0.205 176.120 175.900 0.025 0.000 0.966 25 Y CA -0.592 57.528 58.100 0.033 0.000 1.136 25 Y CB 1.541 40.019 38.460 0.030 0.000 1.170 25 Y HN 0.449 nan 8.280 nan 0.000 0.470 26 I N 3.011 123.655 120.570 0.123 0.000 2.377 26 I HA 0.429 4.611 4.170 0.020 0.000 0.293 26 I C 0.889 177.048 176.117 0.070 0.000 0.987 26 I CA -0.830 60.517 61.300 0.078 0.000 1.185 26 I CB 1.524 39.551 38.000 0.044 0.000 1.341 26 I HN 0.777 nan 8.210 nan 0.000 0.455 27 G N 3.604 112.433 108.800 0.048 0.000 2.664 27 G HA2 0.301 4.272 3.960 0.020 0.000 0.242 27 G HA3 0.301 4.272 3.960 0.020 0.000 0.242 27 G C 0.465 175.361 174.900 -0.005 0.000 1.225 27 G CA -0.357 44.758 45.100 0.024 0.000 0.849 27 G HN 0.839 nan 8.290 nan 0.000 0.581 28 G N -0.088 108.698 108.800 -0.023 0.000 2.225 28 G HA2 0.375 4.347 3.960 0.020 0.000 0.245 28 G HA3 0.375 4.347 3.960 0.020 0.000 0.245 28 G C -0.009 174.817 174.900 -0.124 0.000 1.249 28 G CA -0.076 44.984 45.100 -0.066 0.000 0.919 28 G HN 0.439 nan 8.290 nan 0.000 0.486 29 Q N 0.177 119.891 119.800 -0.142 0.000 2.316 29 Q HA 0.537 4.889 4.340 0.020 0.000 0.264 29 Q C 0.143 175.970 176.000 -0.290 0.000 0.987 29 Q CA -0.644 55.052 55.803 -0.178 0.000 0.852 29 Q CB 2.051 30.727 28.738 -0.104 0.000 1.287 29 Q HN 0.638 nan 8.270 nan 0.000 0.448 30 V N -1.752 117.925 119.914 -0.395 0.000 3.141 30 V HA 0.946 5.078 4.120 0.020 0.000 0.312 30 V C -0.399 175.492 176.094 -0.337 0.000 1.157 30 V CA -1.384 60.573 62.300 -0.570 0.000 1.041 30 V CB 1.605 32.604 31.823 -1.372 0.000 1.071 30 V HN 0.777 nan 8.190 nan 0.000 0.441 31 A N 0.598 123.264 122.820 -0.257 0.000 2.488 31 A HA 0.329 4.661 4.320 0.020 0.000 0.249 31 A C 0.827 178.394 177.584 -0.029 0.000 1.083 31 A CA 0.636 52.618 52.037 -0.092 0.000 0.768 31 A CB -0.151 18.839 19.000 -0.016 0.000 1.017 31 A HN 1.141 nan 8.150 nan 0.000 0.496 32 D N 0.741 121.136 120.400 -0.008 0.000 2.219 32 D HA -0.100 4.552 4.640 0.020 0.000 0.205 32 D C 0.007 176.348 176.300 0.069 0.000 0.970 32 D CA 1.506 55.526 54.000 0.032 0.000 0.851 32 D CB 0.243 41.055 40.800 0.020 0.000 0.943 32 D HN 0.554 nan 8.370 nan 0.000 0.488 33 D N -0.658 119.779 120.400 0.061 0.000 2.438 33 D HA 0.175 4.827 4.640 0.020 0.000 0.257 33 D C -2.317 174.036 176.300 0.089 0.000 1.148 33 D CA -2.215 51.828 54.000 0.073 0.000 0.902 33 D CB 1.590 42.419 40.800 0.049 0.000 1.062 33 D HN 0.023 nan 8.370 nan 0.000 0.518 34 P HA 0.128 nan 4.420 nan 0.000 0.244 34 P C 0.291 177.664 177.300 0.122 0.000 1.632 34 P CA -0.128 63.077 63.100 0.175 0.000 0.944 34 P CB 0.282 32.197 31.700 0.359 0.000 1.569 35 S N -1.155 114.594 115.700 0.082 0.000 2.470 35 S HA 0.118 4.600 4.470 0.020 0.000 0.225 35 S C 1.436 176.068 174.600 0.052 0.000 1.006 35 S CA 0.449 58.685 58.200 0.059 0.000 0.934 35 S CB -0.096 63.130 63.200 0.043 0.000 0.778 35 S HN 0.373 nan 8.310 nan 0.000 0.517 36 G N 1.915 110.747 108.800 0.054 0.000 2.532 36 G HA2 0.441 4.413 3.960 0.020 0.000 0.291 36 G HA3 0.441 4.413 3.960 0.020 0.000 0.291 36 G C -0.574 174.356 174.900 0.049 0.000 1.349 36 G CA -0.606 44.520 45.100 0.043 0.000 1.038 36 G HN 0.348 nan 8.290 nan 0.000 0.518 37 D N -1.553 118.870 120.400 0.040 0.000 2.414 37 D HA 0.091 4.743 4.640 0.020 0.000 0.251 37 D C 1.492 177.819 176.300 0.046 0.000 1.252 37 D CA -0.798 53.227 54.000 0.042 0.000 0.999 37 D CB 0.640 41.459 40.800 0.032 0.000 1.093 37 D HN 0.142 nan 8.370 nan 0.000 0.515 38 I N -0.293 120.307 120.570 0.050 0.000 2.264 38 I HA -0.288 3.894 4.170 0.020 0.000 0.248 38 I C 1.970 178.100 176.117 0.021 0.000 1.111 38 I CA 1.776 63.103 61.300 0.045 0.000 1.382 38 I CB -0.561 37.472 38.000 0.055 0.000 1.060 38 I HN 0.344 nan 8.210 nan 0.000 0.418 39 Q N 0.131 119.943 119.800 0.020 0.000 2.096 39 Q HA -0.256 4.096 4.340 0.020 0.000 0.204 39 Q C 2.016 178.016 176.000 -0.000 0.000 0.982 39 Q CA 2.245 58.054 55.803 0.011 0.000 0.850 39 Q CB -0.460 28.290 28.738 0.021 0.000 0.901 39 Q HN 0.656 nan 8.270 nan 0.000 0.422 40 D N -0.315 120.091 120.400 0.010 0.000 2.117 40 D HA -0.155 4.497 4.640 0.020 0.000 0.198 40 D C 1.748 178.043 176.300 -0.009 0.000 0.982 40 D CA 1.102 55.106 54.000 0.007 0.000 0.828 40 D CB 0.129 40.941 40.800 0.019 0.000 0.967 40 D HN 0.240 nan 8.370 nan 0.000 0.464 41 Q N -0.623 119.177 119.800 0.000 0.000 2.084 41 Q HA -0.107 4.245 4.340 0.020 0.000 0.202 41 Q C 2.179 178.145 176.000 -0.057 0.000 0.978 41 Q CA 1.620 57.415 55.803 -0.012 0.000 0.844 41 Q CB -0.146 28.604 28.738 0.020 0.000 0.898 41 Q HN 0.323 nan 8.270 nan 0.000 0.426 42 T N 0.953 115.470 114.554 -0.062 0.000 2.708 42 T HA -0.139 4.223 4.350 0.020 0.000 0.266 42 T C 1.779 176.345 174.700 -0.222 0.000 1.037 42 T CA 1.166 63.200 62.100 -0.110 0.000 1.146 42 T CB -0.155 68.671 68.868 -0.071 0.000 0.865 42 T HN 0.257 nan 8.240 nan 0.000 0.435 43 R N 0.906 121.290 120.500 -0.194 0.000 2.083 43 R HA -0.104 4.248 4.340 0.020 0.000 0.237 43 R C 2.791 178.979 176.300 -0.186 0.000 1.137 43 R CA 1.462 57.414 56.100 -0.246 0.000 0.951 43 R CB -0.293 29.968 30.300 -0.066 0.000 0.851 43 R HN 0.530 nan 8.270 nan 0.000 0.434 44 Q N 0.303 120.042 119.800 -0.102 0.000 2.096 44 Q HA -0.161 4.191 4.340 0.020 0.000 0.204 44 Q C 2.210 178.153 176.000 -0.095 0.000 0.982 44 Q CA 1.457 57.220 55.803 -0.067 0.000 0.850 44 Q CB -0.128 28.586 28.738 -0.041 0.000 0.901 44 Q HN 0.398 nan 8.270 nan 0.000 0.422 45 I N 0.381 120.873 120.570 -0.131 0.000 2.252 45 I HA -0.280 3.902 4.170 0.020 0.000 0.245 45 I C 2.117 178.143 176.117 -0.152 0.000 1.102 45 I CA 0.983 62.207 61.300 -0.128 0.000 1.385 45 I CB -0.174 37.750 38.000 -0.127 0.000 1.064 45 I HN 0.184 nan 8.210 nan 0.000 0.414 46 L N 0.222 121.264 121.223 -0.302 0.000 2.093 46 L HA -0.191 4.161 4.340 0.020 0.000 0.208 46 L C 2.428 179.224 176.870 -0.122 0.000 1.085 46 L CA 1.364 55.945 54.840 -0.433 0.000 0.755 46 L CB -0.551 40.701 42.059 -1.345 0.000 0.904 46 L HN 0.249 nan 8.230 nan 0.000 0.435 47 E N -0.043 120.124 120.200 -0.055 0.000 2.106 47 E HA -0.179 4.183 4.350 0.020 0.000 0.192 47 E C 1.910 178.545 176.600 0.059 0.000 0.984 47 E CA 0.963 57.432 56.400 0.116 0.000 0.806 47 E CB -0.047 29.712 29.700 0.099 0.000 0.750 47 E HN 0.458 nan 8.360 nan 0.000 0.458 48 N N 0.823 119.528 118.700 0.007 0.000 2.166 48 N HA -0.121 4.630 4.740 0.020 0.000 0.186 48 N C 1.880 177.401 175.510 0.018 0.000 1.019 48 N CA 0.892 53.946 53.050 0.006 0.000 0.856 48 N CB -0.142 38.334 38.487 -0.018 0.000 0.993 48 N HN 0.191 nan 8.380 nan 0.000 0.426 49 I N 1.266 121.847 120.570 0.018 0.000 2.226 49 I HA -0.245 3.937 4.170 0.020 0.000 0.245 49 I C 1.723 177.882 176.117 0.070 0.000 1.100 49 I CA 1.055 62.381 61.300 0.043 0.000 1.374 49 I CB -0.197 37.834 38.000 0.050 0.000 1.057 49 I HN -0.012 nan 8.210 nan 0.000 0.413 50 D N 0.555 121.013 120.400 0.098 0.000 2.116 50 D HA -0.236 4.416 4.640 0.020 0.000 0.193 50 D C 2.213 178.546 176.300 0.054 0.000 0.998 50 D CA 1.308 55.363 54.000 0.092 0.000 0.836 50 D CB -0.281 40.587 40.800 0.113 0.000 0.951 50 D HN 0.271 nan 8.370 nan 0.000 0.449 51 R N 0.406 120.933 120.500 0.046 0.000 2.073 51 R HA -0.080 4.272 4.340 0.020 0.000 0.234 51 R C 2.579 178.895 176.300 0.027 0.000 1.134 51 R CA 0.786 56.904 56.100 0.030 0.000 0.952 51 R CB -0.354 29.961 30.300 0.026 0.000 0.850 51 R HN 0.165 nan 8.270 nan 0.000 0.433 52 L N 0.722 121.963 121.223 0.029 0.000 2.017 52 L HA -0.209 4.143 4.340 0.020 0.000 0.208 52 L C 2.506 179.393 176.870 0.028 0.000 1.073 52 L CA 1.261 56.117 54.840 0.027 0.000 0.745 52 L CB -0.414 41.661 42.059 0.027 0.000 0.894 52 L HN 0.276 nan 8.230 nan 0.000 0.432 53 L N -0.902 120.341 121.223 0.034 0.000 2.056 53 L HA -0.230 4.122 4.340 0.020 0.000 0.207 53 L C 2.666 179.550 176.870 0.023 0.000 1.078 53 L CA 1.280 56.139 54.840 0.031 0.000 0.749 53 L CB -0.514 41.571 42.059 0.043 0.000 0.901 53 L HN 0.331 nan 8.230 nan 0.000 0.433 54 Q N -0.284 119.529 119.800 0.022 0.000 2.170 54 Q HA -0.178 4.174 4.340 0.020 0.000 0.203 54 Q C 2.374 178.381 176.000 0.012 0.000 0.976 54 Q CA 1.762 57.573 55.803 0.014 0.000 0.858 54 Q CB -0.168 28.576 28.738 0.010 0.000 0.907 54 Q HN 0.590 nan 8.270 nan 0.000 0.433 55 S N -0.036 115.673 115.700 0.015 0.000 2.474 55 S HA -0.076 4.406 4.470 0.020 0.000 0.235 55 S C 1.670 176.279 174.600 0.015 0.000 0.997 55 S CA 1.018 59.227 58.200 0.015 0.000 0.949 55 S CB -0.126 63.084 63.200 0.016 0.000 0.766 55 S HN 0.314 nan 8.310 nan 0.000 0.517 56 V N -3.296 116.628 119.914 0.016 0.000 3.276 56 V HA 0.731 4.863 4.120 0.020 0.000 0.319 56 V C 1.151 177.253 176.094 0.012 0.000 1.427 56 V CA -0.124 62.186 62.300 0.017 0.000 1.102 56 V CB -0.725 31.112 31.823 0.022 0.000 1.020 56 V HN 0.725 nan 8.190 nan 0.000 0.456 57 G N 0.304 109.110 108.800 0.009 0.000 2.160 57 G HA2 -0.237 3.735 3.960 0.020 0.000 0.244 57 G HA3 -0.237 3.735 3.960 0.020 0.000 0.244 57 G C 0.085 174.987 174.900 0.004 0.000 1.022 57 G CA 0.619 45.722 45.100 0.005 0.000 0.741 57 G HN 1.088 nan 8.290 nan 0.000 0.508 58 S N -0.648 115.057 115.700 0.008 0.000 2.786 58 S HA 0.836 5.318 4.470 0.020 0.000 0.307 58 S C -0.326 174.283 174.600 0.014 0.000 1.121 58 S CA 0.630 58.835 58.200 0.009 0.000 0.975 58 S CB 1.674 64.880 63.200 0.010 0.000 1.220 58 S HN 1.106 nan 8.310 nan 0.000 0.550 59 D N -1.012 119.401 120.400 0.022 0.000 2.713 59 D HA 0.285 4.937 4.640 0.020 0.000 0.306 59 D C 0.254 176.590 176.300 0.060 0.000 1.299 59 D CA -0.783 53.234 54.000 0.028 0.000 0.823 59 D CB 0.344 41.148 40.800 0.007 0.000 1.353 59 D HN 0.370 nan 8.370 nan 0.000 0.447 60 R N -0.491 120.050 120.500 0.069 0.000 2.200 60 R HA -0.025 4.327 4.340 0.020 0.000 0.234 60 R C 1.561 177.992 176.300 0.219 0.000 1.127 60 R CA 1.709 57.896 56.100 0.146 0.000 0.989 60 R CB -0.606 29.703 30.300 0.014 0.000 0.869 60 R HN 0.606 nan 8.270 nan 0.000 0.459 61 G N -1.000 107.864 108.800 0.107 0.000 2.985 61 G HA2 -0.075 3.897 3.960 0.020 0.000 0.209 61 G HA3 -0.075 3.897 3.960 0.020 0.000 0.209 61 G C 0.723 175.648 174.900 0.041 0.000 1.165 61 G CA -0.145 45.004 45.100 0.082 0.000 0.776 61 G HN 0.245 nan 8.290 nan 0.000 0.541 62 Q N 0.533 120.359 119.800 0.043 0.000 2.175 62 Q HA 0.224 4.576 4.340 0.020 0.000 0.225 62 Q C -0.018 175.983 176.000 0.001 0.000 0.837 62 Q CA -0.085 55.724 55.803 0.011 0.000 1.032 62 Q CB 1.371 30.113 28.738 0.007 0.000 1.137 62 Q HN 0.254 nan 8.270 nan 0.000 0.483 63 V N 1.627 121.546 119.914 0.008 0.000 2.583 63 V HA 0.136 4.268 4.120 0.020 0.000 0.287 63 V C 1.461 177.521 176.094 -0.056 0.000 1.051 63 V CA 0.112 62.406 62.300 -0.009 0.000 1.010 63 V CB 1.178 33.022 31.823 0.034 0.000 0.988 63 V HN 0.235 nan 8.190 nan 0.000 0.478 64 L N 2.993 124.187 121.223 -0.049 0.000 2.269 64 L HA 0.230 4.582 4.340 0.020 0.000 0.200 64 L C 0.851 177.700 176.870 -0.034 0.000 1.069 64 L CA 0.634 55.444 54.840 -0.050 0.000 0.804 64 L CB 0.253 42.277 42.059 -0.059 0.000 0.987 64 L HN 0.797 nan 8.230 nan 0.000 0.468 65 S N -0.884 114.806 115.700 -0.018 0.000 2.540 65 S HA 0.715 5.197 4.470 0.020 0.000 0.275 65 S C -0.942 173.683 174.600 0.042 0.000 1.123 65 S CA -0.690 57.515 58.200 0.009 0.000 0.907 65 S CB 2.420 65.623 63.200 0.006 0.000 1.081 65 S HN -0.162 nan 8.310 nan 0.000 0.476 66 V N 2.334 122.290 119.914 0.070 0.000 2.525 66 V HA 0.609 4.741 4.120 0.020 0.000 0.299 66 V C -0.302 175.801 176.094 0.014 0.000 1.034 66 V CA -0.680 61.675 62.300 0.092 0.000 0.863 66 V CB 1.648 33.627 31.823 0.260 0.000 0.999 66 V HN 0.968 nan 8.190 nan 0.000 0.423 67 R N 4.799 125.301 120.500 0.002 0.000 2.221 67 R HA 0.635 4.987 4.340 0.020 0.000 0.327 67 R C -1.013 175.256 176.300 -0.052 0.000 1.033 67 R CA -0.091 55.993 56.100 -0.028 0.000 0.887 67 R CB 0.553 30.848 30.300 -0.009 0.000 1.057 67 R HN 0.708 nan 8.270 nan 0.000 0.455 68 I N 6.518 127.031 120.570 -0.096 0.000 2.362 68 I HA 0.277 4.459 4.170 0.020 0.000 0.289 68 I C -0.555 175.518 176.117 -0.074 0.000 0.994 68 I CA -0.726 60.506 61.300 -0.113 0.000 1.158 68 I CB 1.408 39.276 38.000 -0.221 0.000 1.315 68 I HN 0.401 nan 8.210 nan 0.000 0.451 69 L N 7.136 128.327 121.223 -0.054 0.000 2.276 69 L HA 0.465 4.817 4.340 0.020 0.000 0.286 69 L C -0.679 176.173 176.870 -0.030 0.000 1.024 69 L CA -0.608 54.211 54.840 -0.035 0.000 0.826 69 L CB 1.488 43.536 42.059 -0.019 0.000 1.211 69 L HN 0.427 nan 8.230 nan 0.000 0.422 70 L N 2.828 124.034 121.223 -0.028 0.000 2.295 70 L HA 0.551 4.903 4.340 0.020 0.000 0.285 70 L C 0.940 177.772 176.870 -0.063 0.000 1.035 70 L CA 0.269 55.099 54.840 -0.018 0.000 0.806 70 L CB 1.731 43.805 42.059 0.026 0.000 1.214 70 L HN 0.669 nan 8.230 nan 0.000 0.426 71 A N 3.966 126.714 122.820 -0.121 0.000 1.929 71 A HA 0.063 4.395 4.320 0.020 0.000 0.216 71 A C 0.423 177.684 177.584 -0.538 0.000 1.176 71 A CA 0.987 52.810 52.037 -0.358 0.000 0.628 71 A CB -0.361 18.341 19.000 -0.496 0.000 0.816 71 A HN 0.733 nan 8.150 nan 0.000 0.444 72 H N -2.073 117.021 119.070 0.040 0.000 2.759 72 H HA 0.311 4.878 4.556 0.020 0.000 0.354 72 H C 0.605 175.955 175.328 0.036 0.000 1.074 72 H CA -0.426 55.641 56.048 0.031 0.000 1.226 72 H CB 1.415 31.197 29.762 0.033 0.000 1.648 72 H HN 0.335 nan 8.280 nan 0.000 0.529 73 R N 1.591 122.169 120.500 0.129 0.000 2.117 73 R HA -0.170 4.182 4.340 0.020 0.000 0.243 73 R C 0.530 176.897 176.300 0.112 0.000 1.143 73 R CA 1.900 58.043 56.100 0.072 0.000 0.968 73 R CB 0.269 30.584 30.300 0.026 0.000 0.863 73 R HN 0.497 nan 8.270 nan 0.000 0.444 74 E N 0.372 120.640 120.200 0.114 0.000 2.333 74 E HA -0.134 4.228 4.350 0.020 0.000 0.198 74 E C 0.874 177.542 176.600 0.113 0.000 1.007 74 E CA 1.065 57.521 56.400 0.093 0.000 0.845 74 E CB 0.012 29.744 29.700 0.053 0.000 0.766 74 E HN 0.380 nan 8.360 nan 0.000 0.507 75 D N -1.052 119.435 120.400 0.146 0.000 2.340 75 D HA -0.051 4.601 4.640 0.020 0.000 0.220 75 D C 1.051 177.433 176.300 0.137 0.000 1.039 75 D CA 0.124 54.201 54.000 0.130 0.000 0.866 75 D CB -0.035 40.851 40.800 0.143 0.000 0.913 75 D HN 0.204 nan 8.370 nan 0.000 0.523 76 Y N 2.136 122.449 120.300 0.022 0.000 2.128 76 Y HA -0.230 4.332 4.550 0.020 0.000 0.284 76 Y C 2.270 178.174 175.900 0.008 0.000 1.154 76 Y CA 1.733 59.834 58.100 0.001 0.000 1.149 76 Y CB -0.363 38.094 38.460 -0.006 0.000 0.976 76 Y HN -0.012 nan 8.280 nan 0.000 0.505 77 A N -0.138 122.693 122.820 0.018 0.000 1.908 77 A HA -0.130 4.201 4.320 0.020 0.000 0.218 77 A C 2.503 180.047 177.584 -0.067 0.000 1.181 77 A CA 1.838 53.836 52.037 -0.066 0.000 0.627 77 A CB -1.666 17.348 19.000 0.024 0.000 0.818 77 A HN 0.588 nan 8.150 nan 0.000 0.445 78 G N -0.249 108.541 108.800 -0.016 0.000 2.408 78 G HA2 -0.092 3.879 3.960 0.020 0.000 0.217 78 G HA3 -0.092 3.879 3.960 0.020 0.000 0.217 78 G C 1.488 176.379 174.900 -0.015 0.000 1.150 78 G CA 1.098 46.197 45.100 -0.001 0.000 0.776 78 G HN 0.544 nan 8.290 nan 0.000 0.542 79 L N 1.364 122.562 121.223 -0.041 0.000 1.990 79 L HA -0.104 4.248 4.340 0.020 0.000 0.213 79 L C 2.211 179.057 176.870 -0.040 0.000 1.072 79 L CA 2.230 57.038 54.840 -0.053 0.000 0.755 79 L CB -0.586 41.413 42.059 -0.101 0.000 0.889 79 L HN 0.092 nan 8.230 nan 0.000 0.432 80 N N -0.572 118.038 118.700 -0.149 0.000 2.270 80 N HA -0.197 4.555 4.740 0.020 0.000 0.181 80 N C 1.756 177.298 175.510 0.054 0.000 1.016 80 N CA 1.207 54.213 53.050 -0.075 0.000 0.870 80 N CB -0.328 38.002 38.487 -0.261 0.000 0.979 80 N HN 0.611 nan 8.380 nan 0.000 0.431 81 Q N 0.928 120.737 119.800 0.016 0.000 2.077 81 Q HA -0.136 4.216 4.340 0.020 0.000 0.206 81 Q C 1.664 177.717 176.000 0.088 0.000 0.989 81 Q CA 1.593 57.425 55.803 0.047 0.000 0.853 81 Q CB 0.161 28.916 28.738 0.029 0.000 0.907 81 Q HN 0.122 nan 8.270 nan 0.000 0.418 82 V N 0.077 120.048 119.914 0.095 0.000 2.302 82 V HA -0.210 3.922 4.120 0.020 0.000 0.243 82 V C 2.011 178.212 176.094 0.180 0.000 1.036 82 V CA 1.688 64.058 62.300 0.116 0.000 1.020 82 V CB -1.036 30.808 31.823 0.036 0.000 0.657 82 V HN 0.624 nan 8.190 nan 0.000 0.453 83 W N 1.676 122.969 121.300 -0.011 0.000 2.338 83 W HA -0.216 4.456 4.660 0.020 0.000 0.304 83 W C 1.787 178.410 176.519 0.173 0.000 1.212 83 W CA 2.178 59.553 57.345 0.050 0.000 1.264 83 W CB -0.363 29.112 29.460 0.025 0.000 1.142 83 W HN 0.347 nan 8.180 nan 0.000 0.512 84 D N 0.004 120.610 120.400 0.344 0.000 2.350 84 D HA -0.124 4.528 4.640 0.020 0.000 0.216 84 D C 1.646 178.025 176.300 0.131 0.000 0.968 84 D CA 1.108 55.257 54.000 0.248 0.000 0.894 84 D CB -0.206 40.716 40.800 0.203 0.000 0.909 84 D HN 0.264 nan 8.370 nan 0.000 0.520 85 Q N -1.412 118.457 119.800 0.115 0.000 2.179 85 Q HA 0.058 4.410 4.340 0.020 0.000 0.213 85 Q C 1.351 177.355 176.000 0.008 0.000 0.833 85 Q CA -0.252 55.586 55.803 0.058 0.000 0.990 85 Q CB 0.273 29.043 28.738 0.054 0.000 1.132 85 Q HN 0.485 nan 8.270 nan 0.000 0.493 86 W N -0.066 121.061 121.300 -0.287 0.000 2.525 86 W HA 0.126 4.798 4.660 0.020 0.000 0.288 86 W C -0.496 175.661 176.519 -0.604 0.000 1.200 86 W CA 0.339 57.367 57.345 -0.529 0.000 1.349 86 W CB 0.432 29.364 29.460 -0.879 0.000 1.102 86 W HN -0.036 nan 8.180 nan 0.000 0.558 87 F N 1.832 121.702 119.950 -0.134 0.000 2.379 87 F HA 0.324 4.863 4.527 0.020 0.000 0.332 87 F C -1.543 174.165 175.800 -0.153 0.000 1.096 87 F CA -2.271 55.629 58.000 -0.168 0.000 1.105 87 F CB -0.656 38.239 39.000 -0.175 0.000 1.189 87 F HN -0.306 nan 8.300 nan 0.000 0.515 88 P HA -0.025 nan 4.420 nan 0.000 0.268 88 P C -0.588 176.727 177.300 0.025 0.000 1.208 88 P CA -0.367 62.730 63.100 -0.005 0.000 0.777 88 P CB 0.390 32.083 31.700 -0.011 0.000 0.875 89 E N 1.381 121.581 120.200 0.001 0.000 2.558 89 E HA 0.100 4.462 4.350 0.020 0.000 0.255 89 E C 1.010 177.614 176.600 0.007 0.000 0.968 89 E CA 0.874 57.278 56.400 0.006 0.000 0.939 89 E CB -0.610 29.087 29.700 -0.004 0.000 0.921 89 E HN 0.766 nan 8.360 nan 0.000 0.477 90 G N 4.663 113.468 108.800 0.009 0.000 2.162 90 G HA2 -0.322 3.650 3.960 0.020 0.000 0.260 90 G HA3 -0.322 3.650 3.960 0.020 0.000 0.260 90 G C 0.661 175.556 174.900 -0.009 0.000 0.976 90 G CA 0.526 45.627 45.100 0.001 0.000 0.655 90 G HN 0.662 nan 8.290 nan 0.000 0.533 91 R N -0.130 120.367 120.500 -0.005 0.000 2.565 91 R HA 0.560 4.912 4.340 0.020 0.000 0.347 91 R C 1.154 177.390 176.300 -0.108 0.000 1.010 91 R CA 0.261 56.347 56.100 -0.024 0.000 1.126 91 R CB 0.795 31.104 30.300 0.015 0.000 1.331 91 R HN 0.549 nan 8.270 nan 0.000 0.552 92 A N 3.326 126.054 122.820 -0.153 0.000 2.483 92 A HA 0.250 4.582 4.320 0.020 0.000 0.238 92 A C -1.786 175.572 177.584 -0.375 0.000 1.070 92 A CA -0.754 51.018 52.037 -0.442 0.000 0.770 92 A CB -0.115 18.754 19.000 -0.218 0.000 1.008 92 A HN 0.013 nan 8.150 nan 0.000 0.497 93 P HA 0.257 nan 4.420 nan 0.000 0.277 93 P C 0.185 177.439 177.300 -0.077 0.000 1.271 93 P CA -0.180 62.777 63.100 -0.239 0.000 0.795 93 P CB 0.227 31.791 31.700 -0.226 0.000 1.101 94 T N -1.597 112.939 114.554 -0.031 0.000 2.900 94 T HA 0.292 4.654 4.350 0.020 0.000 0.307 94 T C 0.124 174.846 174.700 0.037 0.000 1.065 94 T CA -0.408 61.696 62.100 0.007 0.000 1.105 94 T CB 0.664 69.532 68.868 -0.001 0.000 0.979 94 T HN 0.630 nan 8.240 nan 0.000 0.544 95 R N 0.626 121.141 120.500 0.026 0.000 2.626 95 R HA 0.615 4.967 4.340 0.020 0.000 0.274 95 R C -2.050 174.223 176.300 -0.046 0.000 1.031 95 R CA -0.865 55.225 56.100 -0.016 0.000 0.898 95 R CB 1.764 32.041 30.300 -0.038 0.000 1.222 95 R HN 0.959 nan 8.270 nan 0.000 0.455 96 A N 3.271 126.048 122.820 -0.072 0.000 2.414 96 A HA 0.451 4.783 4.320 0.020 0.000 0.286 96 A C -1.451 176.083 177.584 -0.084 0.000 1.073 96 A CA -0.661 51.340 52.037 -0.061 0.000 0.727 96 A CB 1.073 20.052 19.000 -0.034 0.000 1.215 96 A HN 0.785 nan 8.150 nan 0.000 0.430 97 C N 3.503 122.755 119.300 -0.080 0.000 2.351 97 C HA 0.936 5.408 4.460 0.020 0.000 0.326 97 C C 0.366 175.323 174.990 -0.056 0.000 1.272 97 C CA 0.407 59.383 59.018 -0.071 0.000 1.650 97 C CB 0.260 27.971 27.740 -0.048 0.000 2.257 97 C HN 1.377 nan 8.230 nan 0.000 0.505 98 S N 5.505 121.171 115.700 -0.055 0.000 2.685 98 S HA 0.728 5.210 4.470 0.020 0.000 0.282 98 S C -1.195 173.371 174.600 -0.056 0.000 1.159 98 S CA -0.832 57.329 58.200 -0.064 0.000 0.833 98 S CB 0.731 63.898 63.200 -0.054 0.000 1.151 98 S HN 0.792 nan 8.310 nan 0.000 0.485 99 L N 1.270 122.455 121.223 -0.063 0.000 2.371 99 L HA 0.756 5.108 4.340 0.020 0.000 0.272 99 L C 0.282 177.125 176.870 -0.045 0.000 1.124 99 L CA -0.260 54.547 54.840 -0.055 0.000 0.816 99 L CB 1.163 43.188 42.059 -0.057 0.000 1.129 99 L HN 1.017 nan 8.230 nan 0.000 0.448 100 A N 2.436 125.228 122.820 -0.047 0.000 2.594 100 A HA 0.438 4.770 4.320 0.020 0.000 0.295 100 A C -1.094 176.465 177.584 -0.042 0.000 1.071 100 A CA -0.622 51.395 52.037 -0.033 0.000 0.685 100 A CB 1.559 20.550 19.000 -0.016 0.000 1.285 100 A HN 0.692 nan 8.150 nan 0.000 0.405 101 E N 1.764 121.949 120.200 -0.026 0.000 2.194 101 E HA 0.506 4.868 4.350 0.020 0.000 0.284 101 E C -0.905 175.701 176.600 0.011 0.000 1.035 101 E CA -0.266 56.120 56.400 -0.024 0.000 0.836 101 E CB 0.399 30.088 29.700 -0.018 0.000 1.070 101 E HN 0.549 nan 8.360 nan 0.000 0.401 102 L N 4.650 125.892 121.223 0.031 0.000 2.387 102 L HA 0.241 4.592 4.340 0.020 0.000 0.266 102 L C 1.535 178.438 176.870 0.054 0.000 1.059 102 L CA -1.128 53.792 54.840 0.133 0.000 0.801 102 L CB 0.590 42.832 42.059 0.305 0.000 1.223 102 L HN 0.641 nan 8.230 nan 0.000 0.456 103 I N -0.351 120.279 120.570 0.100 0.000 2.179 103 I HA -0.145 4.037 4.170 0.020 0.000 0.242 103 I C 0.934 176.820 176.117 -0.385 0.000 1.088 103 I CA 1.420 62.666 61.300 -0.090 0.000 1.357 103 I CB -0.693 37.325 38.000 0.030 0.000 1.051 103 I HN 0.669 nan 8.210 nan 0.000 0.409 104 D N 1.305 121.135 120.400 -0.950 0.000 2.317 104 D HA 0.147 4.799 4.640 0.020 0.000 0.234 104 D C -1.781 174.148 176.300 -0.618 0.000 1.112 104 D CA -2.153 51.220 54.000 -1.045 0.000 0.840 104 D CB 2.147 41.759 40.800 -1.980 0.000 1.078 104 D HN -0.097 nan 8.370 nan 0.000 0.486 105 P HA -0.090 nan 4.420 nan 0.000 0.220 105 P C 1.019 178.277 177.300 -0.070 0.000 1.144 105 P CA 0.944 63.965 63.100 -0.132 0.000 0.800 105 P CB 0.294 31.942 31.700 -0.086 0.000 0.772 106 R N -2.276 118.127 120.500 -0.161 0.000 2.148 106 R HA -0.048 4.304 4.340 0.020 0.000 0.223 106 R C 0.458 176.841 176.300 0.139 0.000 1.088 106 R CA 0.346 56.432 56.100 -0.023 0.000 0.985 106 R CB -0.217 30.059 30.300 -0.041 0.000 0.880 106 R HN 0.230 nan 8.270 nan 0.000 0.451 107 W N 1.535 122.852 121.300 0.028 0.000 2.253 107 W HA 0.132 4.804 4.660 0.020 0.000 0.322 107 W C 1.095 177.622 176.519 0.013 0.000 1.342 107 W CA -0.608 56.745 57.345 0.014 0.000 1.218 107 W CB 0.090 29.548 29.460 -0.004 0.000 1.205 107 W HN 0.039 nan 8.180 nan 0.000 0.551 108 R N 1.301 121.947 120.500 0.244 0.000 2.254 108 R HA 0.241 4.593 4.340 0.020 0.000 0.195 108 R C -0.093 176.256 176.300 0.081 0.000 0.957 108 R CA 0.198 56.392 56.100 0.157 0.000 1.024 108 R CB 0.704 31.098 30.300 0.156 0.000 0.952 108 R HN 0.201 nan 8.270 nan 0.000 0.484 109 V N 0.099 120.051 119.914 0.064 0.000 3.167 109 V HA 0.273 4.405 4.120 0.020 0.000 0.293 109 V C -1.814 174.239 176.094 -0.068 0.000 1.379 109 V CA -0.741 61.556 62.300 -0.003 0.000 1.019 109 V CB 2.414 34.226 31.823 -0.018 0.000 1.115 109 V HN 0.163 nan 8.190 nan 0.000 0.442 113 V N 6.189 126.131 119.914 0.047 0.000 2.555 113 V HA 0.623 4.755 4.120 0.020 0.000 0.302 113 V C -0.304 175.794 176.094 0.007 0.000 1.038 113 V CA -0.760 61.567 62.300 0.044 0.000 0.887 113 V CB 2.373 34.230 31.823 0.056 0.000 0.991 113 V HN 0.419 nan 8.190 nan 0.000 0.434 114 V N 3.387 123.279 119.914 -0.038 0.000 2.495 114 V HA 0.943 5.075 4.120 0.020 0.000 0.298 114 V C 0.185 176.199 176.094 -0.133 0.000 1.031 114 V CA -0.244 61.954 62.300 -0.169 0.000 0.871 114 V CB 1.487 33.192 31.823 -0.196 0.000 0.988 114 V HN 1.091 nan 8.190 nan 0.000 0.432 115 A N 3.390 126.108 122.820 -0.170 0.000 2.530 115 A HA 1.037 5.368 4.320 0.020 0.000 0.288 115 A C -0.473 177.044 177.584 -0.111 0.000 1.172 115 A CA -0.267 51.713 52.037 -0.096 0.000 0.733 115 A CB 1.818 20.797 19.000 -0.036 0.000 1.320 115 A HN 1.355 nan 8.150 nan 0.000 0.419 116 A N 0.152 122.933 122.820 -0.065 0.000 2.311 116 A HA 0.837 5.168 4.320 0.020 0.000 0.334 116 A C -0.153 177.411 177.584 -0.033 0.000 1.139 116 A CA -0.707 51.297 52.037 -0.055 0.000 0.830 116 A CB 0.734 19.709 19.000 -0.042 0.000 1.234 116 A HN 1.105 nan 8.150 nan 0.000 0.483 117 R N 1.205 121.689 120.500 -0.027 0.000 2.507 117 R HA 0.471 4.823 4.340 0.020 0.000 0.298 117 R C -0.723 175.569 176.300 -0.014 0.000 1.087 117 R CA -0.510 55.581 56.100 -0.014 0.000 0.917 117 R CB 1.137 31.433 30.300 -0.007 0.000 1.173 117 R HN 0.882 nan 8.270 nan 0.000 0.472 118 E N 0.000 120.193 120.200 -0.012 0.000 2.725 118 E HA 0.000 4.362 4.350 0.020 0.000 0.291 118 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 118 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440