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 1fd7_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 P HA 0.276 nan 4.420 nan 0.000 0.271 2 P C 0.271 177.576 177.300 0.009 0.000 1.218 2 P CA 0.223 63.330 63.100 0.011 0.000 0.780 2 P CB 0.709 32.421 31.700 0.021 0.000 0.901 3 Q N -0.236 119.566 119.800 0.003 0.000 2.281 3 Q HA 0.118 4.411 4.340 -0.078 0.000 0.215 3 Q C 0.262 176.261 176.000 -0.002 0.000 0.867 3 Q CA 0.469 56.273 55.803 0.001 0.000 0.940 3 Q CB 0.676 29.413 28.738 -0.001 0.000 1.111 3 Q HN 0.723 nan 8.270 nan 0.000 0.513 4 T N -3.794 110.758 114.554 -0.003 0.000 2.843 4 T HA 0.370 4.673 4.350 -0.078 0.000 0.302 4 T C 0.592 175.287 174.700 -0.009 0.000 1.232 4 T CA -0.778 61.317 62.100 -0.008 0.000 1.009 4 T CB 1.006 69.867 68.868 -0.012 0.000 1.254 4 T HN 0.027 nan 8.240 nan 0.000 0.504 5 I N 0.671 121.230 120.570 -0.018 0.000 2.394 5 I HA -0.138 3.985 4.170 -0.078 0.000 0.251 5 I C 2.116 178.216 176.117 -0.027 0.000 1.136 5 I CA 1.544 62.827 61.300 -0.028 0.000 1.425 5 I CB -0.191 37.783 38.000 -0.043 0.000 1.079 5 I HN 0.864 nan 8.210 nan 0.000 0.425 6 T N 0.154 114.692 114.554 -0.026 0.000 2.821 6 T HA -0.234 4.069 4.350 -0.078 0.000 0.267 6 T C 1.700 176.393 174.700 -0.010 0.000 1.046 6 T CA 1.658 63.744 62.100 -0.024 0.000 1.139 6 T CB -0.205 68.648 68.868 -0.026 0.000 0.871 6 T HN 0.492 nan 8.240 nan 0.000 0.454 7 E N 0.694 120.891 120.200 -0.005 0.000 2.077 7 E HA -0.097 4.206 4.350 -0.078 0.000 0.193 7 E C 2.214 178.823 176.600 0.015 0.000 0.989 7 E CA 0.746 57.147 56.400 0.000 0.000 0.800 7 E CB -0.213 29.485 29.700 -0.002 0.000 0.746 7 E HN 0.427 nan 8.360 nan 0.000 0.452 8 L N 0.425 121.666 121.223 0.030 0.000 1.989 8 L HA -0.222 4.071 4.340 -0.078 0.000 0.211 8 L C 2.670 179.628 176.870 0.147 0.000 1.071 8 L CA 1.777 56.667 54.840 0.083 0.000 0.749 8 L CB -0.456 41.643 42.059 0.067 0.000 0.890 8 L HN 0.382 nan 8.230 nan 0.000 0.431 9 c N -0.552 118.089 118.600 0.068 0.000 2.413 9 c HA -0.150 4.373 4.570 -0.078 0.000 0.277 9 c C 3.005 177.158 174.090 0.105 0.000 1.265 9 c CA 1.449 57.809 56.329 0.052 0.000 1.752 9 c CB -0.865 41.618 42.510 -0.045 0.000 1.998 9 c HN 0.666 nan 8.230 nan 0.000 0.489 10 S N 0.145 115.876 115.700 0.051 0.000 2.507 10 S HA -0.119 4.304 4.470 -0.078 0.000 0.235 10 S C 1.426 176.030 174.600 0.006 0.000 0.988 10 S CA 0.926 59.143 58.200 0.028 0.000 0.944 10 S CB -0.420 62.781 63.200 0.002 0.000 0.762 10 S HN 0.725 nan 8.310 nan 0.000 0.526 11 E N -0.456 119.726 120.200 -0.030 0.000 2.482 11 E HA 0.025 4.329 4.350 -0.078 0.000 0.196 11 E C -0.644 175.726 176.600 -0.384 0.000 1.047 11 E CA 0.429 56.693 56.400 -0.227 0.000 0.869 11 E CB 0.198 29.667 29.700 -0.386 0.000 0.836 11 E HN 0.535 nan 8.360 nan 0.000 0.520 12 Y N -0.141 120.179 120.300 0.033 0.000 2.509 12 Y HA 0.379 4.887 4.550 -0.071 0.000 0.341 12 Y C 0.610 176.564 175.900 0.090 0.000 1.038 12 Y CA -1.080 57.072 58.100 0.087 0.000 1.089 12 Y CB 1.072 39.601 38.460 0.115 0.000 1.241 12 Y HN -0.294 nan 8.280 nan 0.000 0.468 13 R N 0.660 121.334 120.500 0.289 0.000 2.560 13 R HA 0.182 4.475 4.340 -0.078 0.000 0.270 13 R C -0.239 176.228 176.300 0.278 0.000 1.074 13 R CA -0.254 55.975 56.100 0.214 0.000 1.140 13 R CB 0.234 30.631 30.300 0.162 0.000 1.073 13 R HN 0.930 nan 8.270 nan 0.000 0.527 14 N N -0.836 117.989 118.700 0.208 0.000 2.754 14 N HA -0.202 4.491 4.740 -0.078 0.000 0.248 14 N C -1.091 174.570 175.510 0.252 0.000 1.093 14 N CA 1.261 54.451 53.050 0.233 0.000 0.699 14 N CB -1.020 37.631 38.487 0.273 0.000 1.016 14 N HN 0.723 nan 8.380 nan 0.000 0.552 15 T N -2.556 112.080 114.554 0.137 0.000 2.916 15 T HA 0.669 4.972 4.350 -0.078 0.000 0.292 15 T C -0.646 174.070 174.700 0.027 0.000 1.055 15 T CA -0.948 61.160 62.100 0.014 0.000 1.009 15 T CB 2.855 71.650 68.868 -0.121 0.000 1.118 15 T HN 0.291 nan 8.240 nan 0.000 0.497 16 Q N 1.041 120.852 119.800 0.018 0.000 2.462 16 Q HA 0.579 4.872 4.340 -0.078 0.000 0.285 16 Q C -1.601 174.395 176.000 -0.008 0.000 1.035 16 Q CA -1.244 54.557 55.803 -0.003 0.000 0.799 16 Q CB 1.644 30.373 28.738 -0.016 0.000 1.452 16 Q HN 0.547 nan 8.270 nan 0.000 0.404 17 I N 2.064 122.597 120.570 -0.062 0.000 2.365 17 I HA 0.288 4.411 4.170 -0.078 0.000 0.291 17 I C -0.901 175.158 176.117 -0.098 0.000 1.004 17 I CA -0.502 60.764 61.300 -0.056 0.000 1.311 17 I CB 0.477 38.434 38.000 -0.071 0.000 1.401 17 I HN 0.645 nan 8.210 nan 0.000 0.491 18 Y N 3.649 123.889 120.300 -0.100 0.000 2.334 18 Y HA 0.231 4.777 4.550 -0.007 0.000 0.336 18 Y C 0.623 176.446 175.900 -0.128 0.000 0.960 18 Y CA -0.576 57.475 58.100 -0.081 0.000 1.164 18 Y CB 1.454 39.875 38.460 -0.065 0.000 1.155 18 Y HN 0.411 nan 8.280 nan 0.000 0.478 19 T N 5.557 120.107 114.554 -0.006 0.000 2.776 19 T HA 0.159 4.462 4.350 -0.078 0.000 0.292 19 T C 1.347 176.016 174.700 -0.052 0.000 0.921 19 T CA -0.148 61.928 62.100 -0.040 0.000 1.038 19 T CB 0.251 69.092 68.868 -0.045 0.000 0.910 19 T HN 0.486 nan 8.240 nan 0.000 0.536 20 I N 2.269 122.758 120.570 -0.135 0.000 2.494 20 I HA 0.024 4.147 4.170 -0.078 0.000 0.250 20 I C 1.611 177.628 176.117 -0.167 0.000 1.112 20 I CA 0.523 61.669 61.300 -0.257 0.000 1.438 20 I CB -0.999 36.629 38.000 -0.620 0.000 1.111 20 I HN 0.804 nan 8.210 nan 0.000 0.431 21 N N 2.855 121.488 118.700 -0.112 0.000 2.691 21 N HA -0.235 4.458 4.740 -0.078 0.000 0.277 21 N C -0.720 174.773 175.510 -0.029 0.000 1.029 21 N CA 0.599 53.617 53.050 -0.053 0.000 0.798 21 N CB -0.428 38.038 38.487 -0.034 0.000 0.922 21 N HN 0.453 nan 8.380 nan 0.000 0.562 22 D N -0.214 120.178 120.400 -0.013 0.000 2.742 22 D HA 0.180 4.773 4.640 -0.078 0.000 0.262 22 D C -1.114 175.290 176.300 0.173 0.000 1.240 22 D CA -0.552 53.490 54.000 0.070 0.000 0.752 22 D CB 0.927 41.784 40.800 0.096 0.000 1.290 22 D HN 0.382 nan 8.370 nan 0.000 0.420 23 K N 0.816 121.333 120.400 0.195 0.000 2.102 23 K HA 0.568 4.841 4.320 -0.078 0.000 0.244 23 K C 0.189 177.006 176.600 0.361 0.000 1.021 23 K CA -0.700 55.720 56.287 0.222 0.000 0.913 23 K CB 0.843 33.397 32.500 0.089 0.000 1.062 23 K HN 0.374 nan 8.250 nan 0.000 0.485 24 I N 2.118 122.836 120.570 0.247 0.000 2.588 24 I HA -0.088 4.035 4.170 -0.078 0.000 0.283 24 I C 1.158 177.343 176.117 0.113 0.000 1.119 24 I CA -0.348 60.959 61.300 0.012 0.000 1.419 24 I CB 0.761 38.829 38.000 0.112 0.000 1.394 24 I HN 0.642 nan 8.210 nan 0.000 0.562 25 L N 5.849 127.053 121.223 -0.031 0.000 2.130 25 L HA 0.121 4.414 4.340 -0.078 0.000 0.200 25 L C 0.941 177.902 176.870 0.152 0.000 1.075 25 L CA 1.308 56.200 54.840 0.087 0.000 0.768 25 L CB -0.047 42.035 42.059 0.038 0.000 0.933 25 L HN 0.753 nan 8.230 nan 0.000 0.451 26 S N -1.976 113.708 115.700 -0.027 0.000 2.570 26 S HA 0.507 4.930 4.470 -0.078 0.000 0.286 26 S C -1.211 173.224 174.600 -0.275 0.000 1.099 26 S CA -0.561 57.557 58.200 -0.136 0.000 0.913 26 S CB 1.560 64.689 63.200 -0.119 0.000 1.085 26 S HN 0.200 nan 8.310 nan 0.000 0.480 27 Y N 0.866 120.811 120.300 -0.592 0.000 2.373 27 Y HA 0.626 5.138 4.550 -0.064 0.000 0.336 27 Y C -1.043 174.660 175.900 -0.329 0.000 0.979 27 Y CA -0.167 57.618 58.100 -0.525 0.000 1.080 27 Y CB 2.043 39.976 38.460 -0.879 0.000 1.190 27 Y HN 0.860 nan 8.280 nan 0.000 0.446 28 T N 6.417 120.494 114.554 -0.795 0.000 2.848 28 T HA 0.337 4.640 4.350 -0.078 0.000 0.285 28 T C -1.530 172.762 174.700 -0.681 0.000 0.995 28 T CA -0.777 60.991 62.100 -0.553 0.000 0.970 28 T CB 1.465 70.147 68.868 -0.310 0.000 0.976 28 T HN 0.685 nan 8.240 nan 0.000 0.441 29 E N 1.658 121.600 120.200 -0.430 0.000 2.256 29 E HA 0.562 4.865 4.350 -0.078 0.000 0.268 29 E C -1.362 175.162 176.600 -0.127 0.000 0.877 29 E CA -0.556 55.678 56.400 -0.277 0.000 0.757 29 E CB 1.633 31.259 29.700 -0.122 0.000 1.183 29 E HN 0.547 nan 8.360 nan 0.000 0.418 30 S N 3.809 119.452 115.700 -0.095 0.000 2.526 30 S HA 0.431 4.854 4.470 -0.078 0.000 0.293 30 S C 0.127 174.706 174.600 -0.034 0.000 1.092 30 S CA -0.629 57.536 58.200 -0.058 0.000 0.980 30 S CB 0.983 64.147 63.200 -0.060 0.000 1.048 30 S HN 0.656 nan 8.310 nan 0.000 0.483 31 M N 3.165 122.751 119.600 -0.022 0.000 2.412 31 M HA 0.595 5.028 4.480 -0.078 0.000 0.315 31 M C 0.363 176.655 176.300 -0.013 0.000 1.092 31 M CA -0.573 54.719 55.300 -0.013 0.000 0.974 31 M CB 0.360 32.957 32.600 -0.005 0.000 1.437 31 M HN 0.478 nan 8.290 nan 0.000 0.524 32 A N 1.704 124.514 122.820 -0.017 0.000 2.477 32 A HA 0.604 4.877 4.320 -0.078 0.000 0.246 32 A C 0.818 178.394 177.584 -0.013 0.000 1.078 32 A CA 0.025 52.053 52.037 -0.015 0.000 0.770 32 A CB -0.204 18.785 19.000 -0.019 0.000 1.011 32 A HN 0.598 nan 8.150 nan 0.000 0.494 33 G N 1.081 109.875 108.800 -0.010 0.000 2.313 33 G HA2 0.400 4.314 3.960 -0.078 0.000 0.250 33 G HA3 0.400 4.314 3.960 -0.078 0.000 0.250 33 G C 0.530 175.424 174.900 -0.009 0.000 1.281 33 G CA 0.098 45.193 45.100 -0.008 0.000 0.917 33 G HN 0.895 nan 8.290 nan 0.000 0.501 34 K N 0.344 120.740 120.400 -0.007 0.000 3.548 34 K HA -0.127 4.146 4.320 -0.078 0.000 0.296 34 K C 0.880 177.476 176.600 -0.008 0.000 1.324 34 K CA 1.076 57.359 56.287 -0.006 0.000 0.976 34 K CB -0.869 31.627 32.500 -0.007 0.000 1.294 34 K HN 0.606 nan 8.250 nan 0.000 0.464 35 R N 1.011 121.504 120.500 -0.012 0.000 2.727 35 R HA 0.140 4.433 4.340 -0.078 0.000 0.410 35 R C -0.699 175.589 176.300 -0.020 0.000 1.101 35 R CA -0.266 55.824 56.100 -0.017 0.000 1.045 35 R CB 0.466 30.752 30.300 -0.023 0.000 1.380 35 R HN 0.116 nan 8.270 nan 0.000 0.587 36 E N 2.496 122.687 120.200 -0.014 0.000 1.791 36 E HA 0.120 4.423 4.350 -0.078 0.000 0.263 36 E C 0.651 177.240 176.600 -0.018 0.000 1.213 36 E CA 0.236 56.627 56.400 -0.015 0.000 0.991 36 E CB 0.169 29.863 29.700 -0.010 0.000 1.068 36 E HN 0.298 nan 8.360 nan 0.000 0.417 37 M N -1.259 118.322 119.600 -0.032 0.000 2.924 37 M HA 0.673 5.106 4.480 -0.078 0.000 0.271 37 M C -1.391 174.863 176.300 -0.076 0.000 1.280 37 M CA -1.208 54.070 55.300 -0.036 0.000 0.813 37 M CB 1.553 34.136 32.600 -0.028 0.000 1.658 37 M HN -0.051 nan 8.290 nan 0.000 0.467 38 V N 1.592 121.456 119.914 -0.083 0.000 2.656 38 V HA 0.619 4.692 4.120 -0.078 0.000 0.307 38 V C -0.867 175.137 176.094 -0.150 0.000 1.051 38 V CA -0.525 61.669 62.300 -0.176 0.000 0.893 38 V CB 2.184 33.927 31.823 -0.133 0.000 0.999 38 V HN 0.717 nan 8.190 nan 0.000 0.426 39 I N 5.807 126.241 120.570 -0.227 0.000 2.433 39 I HA 0.604 4.727 4.170 -0.078 0.000 0.292 39 I C -0.481 175.519 176.117 -0.195 0.000 1.001 39 I CA -0.567 60.638 61.300 -0.158 0.000 1.119 39 I CB 1.746 39.656 38.000 -0.150 0.000 1.289 39 I HN 0.584 nan 8.210 nan 0.000 0.438 40 I N 2.464 122.974 120.570 -0.099 0.000 2.785 40 I HA 0.810 4.933 4.170 -0.078 0.000 0.302 40 I C -0.375 175.636 176.117 -0.178 0.000 1.069 40 I CA -0.389 60.819 61.300 -0.152 0.000 1.045 40 I CB 2.397 40.329 38.000 -0.113 0.000 1.236 40 I HN 0.565 nan 8.210 nan 0.000 0.429 41 T N 0.462 114.831 114.554 -0.308 0.000 2.901 41 T HA 0.743 5.046 4.350 -0.078 0.000 0.293 41 T C -0.980 173.428 174.700 -0.486 0.000 1.084 41 T CA -0.554 61.397 62.100 -0.248 0.000 1.008 41 T CB 1.847 70.641 68.868 -0.123 0.000 1.170 41 T HN 0.475 nan 8.240 nan 0.000 0.509 42 F N 0.375 120.375 119.950 0.083 0.000 2.593 42 F HA 0.519 4.977 4.527 -0.114 0.000 0.320 42 F C 1.600 177.439 175.800 0.064 0.000 1.060 42 F CA -1.426 56.632 58.000 0.097 0.000 0.940 42 F CB 2.256 41.334 39.000 0.129 0.000 1.268 42 F HN 0.816 nan 8.300 nan 0.000 0.475 43 K N -1.113 119.438 120.400 0.252 0.000 2.360 43 K HA -0.094 4.179 4.320 -0.078 0.000 0.201 43 K C 1.352 178.031 176.600 0.132 0.000 1.046 43 K CA 1.625 58.001 56.287 0.149 0.000 0.945 43 K CB -0.336 32.236 32.500 0.121 0.000 0.750 43 K HN 0.591 nan 8.250 nan 0.000 0.464 44 S N 0.011 115.811 115.700 0.166 0.000 2.474 44 S HA 0.041 4.464 4.470 -0.078 0.000 0.235 44 S C 1.669 176.327 174.600 0.097 0.000 0.997 44 S CA 0.597 58.871 58.200 0.124 0.000 0.949 44 S CB -0.433 62.850 63.200 0.139 0.000 0.766 44 S HN 0.691 nan 8.310 nan 0.000 0.517 45 G N 0.422 109.281 108.800 0.098 0.000 2.194 45 G HA2 -0.184 3.729 3.960 -0.078 0.000 0.236 45 G HA3 -0.184 3.729 3.960 -0.078 0.000 0.236 45 G C -0.234 174.669 174.900 0.005 0.000 0.987 45 G CA -0.008 45.118 45.100 0.044 0.000 0.635 45 G HN 0.533 nan 8.290 nan 0.000 0.520 46 E N 1.220 121.439 120.200 0.031 0.000 2.313 46 E HA 0.485 4.788 4.350 -0.078 0.000 0.276 46 E C -0.264 176.204 176.600 -0.221 0.000 1.031 46 E CA 0.300 56.611 56.400 -0.149 0.000 0.857 46 E CB 1.254 30.878 29.700 -0.128 0.000 1.040 46 E HN 0.196 nan 8.360 nan 0.000 0.408 47 T N 2.934 117.176 114.554 -0.520 0.000 2.829 47 T HA 0.592 4.895 4.350 -0.078 0.000 0.280 47 T C -0.667 173.603 174.700 -0.716 0.000 0.999 47 T CA -0.484 61.368 62.100 -0.413 0.000 0.983 47 T CB 0.399 69.114 68.868 -0.255 0.000 0.968 47 T HN 0.194 nan 8.240 nan 0.000 0.446 48 F N 1.366 121.306 119.950 -0.017 0.000 2.603 48 F HA 0.595 5.100 4.527 -0.037 0.000 0.317 48 F C 0.181 175.973 175.800 -0.014 0.000 1.066 48 F CA -1.035 56.960 58.000 -0.008 0.000 0.941 48 F CB 2.075 41.094 39.000 0.031 0.000 1.291 48 F HN 0.517 nan 8.300 nan 0.000 0.472 49 Q N -0.247 119.669 119.800 0.193 0.000 2.528 49 Q HA 0.860 5.153 4.340 -0.078 0.000 0.289 49 Q C -2.012 174.065 176.000 0.128 0.000 1.091 49 Q CA -1.214 54.651 55.803 0.104 0.000 0.797 49 Q CB 2.494 31.266 28.738 0.057 0.000 1.466 49 Q HN 0.375 nan 8.270 nan 0.000 0.436 50 V N 1.416 121.378 119.914 0.081 0.000 2.370 50 V HA 0.242 4.315 4.120 -0.078 0.000 0.283 50 V C -0.305 175.835 176.094 0.076 0.000 1.023 50 V CA -0.597 61.758 62.300 0.091 0.000 0.857 50 V CB 1.231 33.090 31.823 0.059 0.000 0.985 50 V HN 0.721 nan 8.190 nan 0.000 0.443 51 E N 2.479 122.747 120.200 0.114 0.000 2.404 51 E HA 0.230 4.533 4.350 -0.078 0.000 0.261 51 E C -0.443 176.207 176.600 0.083 0.000 1.074 51 E CA -0.444 56.021 56.400 0.107 0.000 0.917 51 E CB 1.242 31.036 29.700 0.157 0.000 0.965 51 E HN 0.475 nan 8.360 nan 0.000 0.433 52 V N 4.414 124.367 119.914 0.066 0.000 2.617 52 V HA -0.012 4.061 4.120 -0.078 0.000 0.304 52 V C -2.013 174.147 176.094 0.110 0.000 1.040 52 V CA -0.995 61.334 62.300 0.049 0.000 1.149 52 V CB 0.017 31.859 31.823 0.031 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.331 nan 4.420 nan 0.000 0.265 53 P C 0.256 177.678 177.300 0.203 0.000 1.193 53 P CA 0.590 63.726 63.100 0.060 0.000 0.765 53 P CB 0.666 32.334 31.700 -0.054 0.000 0.823 54 G N 0.394 109.444 108.800 0.417 0.000 2.782 54 G HA2 0.345 4.258 3.960 -0.078 0.000 0.304 54 G HA3 0.345 4.258 3.960 -0.078 0.000 0.304 54 G C 0.794 175.726 174.900 0.053 0.000 1.315 54 G CA -0.056 45.119 45.100 0.124 0.000 0.791 54 G HN 0.323 nan 8.290 nan 0.000 0.519 55 S N -0.332 115.351 115.700 -0.028 0.000 2.442 55 S HA -0.187 4.236 4.470 -0.078 0.000 0.236 55 S C 1.933 176.470 174.600 -0.105 0.000 1.007 55 S CA 1.960 60.132 58.200 -0.046 0.000 0.965 55 S CB -0.240 62.933 63.200 -0.045 0.000 0.773 55 S HN 0.734 nan 8.310 nan 0.000 0.504 56 Q N 1.296 120.958 119.800 -0.230 0.000 2.436 56 Q HA -0.023 4.270 4.340 -0.078 0.000 0.209 56 Q C -0.341 175.443 176.000 -0.361 0.000 0.965 56 Q CA 0.843 56.446 55.803 -0.334 0.000 0.910 56 Q CB -0.717 27.735 28.738 -0.477 0.000 0.980 56 Q HN 0.777 nan 8.270 nan 0.000 0.491 57 H N 1.165 120.184 119.070 -0.084 0.000 2.467 57 H HA 0.469 4.975 4.556 -0.084 0.000 0.331 57 H C 0.265 175.577 175.328 -0.026 0.000 1.120 57 H CA -0.791 55.221 56.048 -0.061 0.000 1.270 57 H CB 1.359 31.092 29.762 -0.048 0.000 1.466 57 H HN 0.255 nan 8.280 nan 0.000 0.504 58 I N -1.193 119.450 120.570 0.122 0.000 2.934 58 I HA 0.267 4.390 4.170 -0.078 0.000 0.315 58 I C 0.449 176.607 176.117 0.068 0.000 0.997 58 I CA -0.674 60.671 61.300 0.075 0.000 1.184 58 I CB 1.240 39.278 38.000 0.064 0.000 1.400 58 I HN 0.464 nan 8.210 nan 0.000 0.549 59 D N 1.177 121.605 120.400 0.047 0.000 2.219 59 D HA -0.153 4.440 4.640 -0.078 0.000 0.205 59 D C 2.196 178.514 176.300 0.031 0.000 0.970 59 D CA 1.742 55.763 54.000 0.034 0.000 0.851 59 D CB 0.146 40.961 40.800 0.025 0.000 0.943 59 D HN 0.748 nan 8.370 nan 0.000 0.488 60 S N -0.735 114.989 115.700 0.040 0.000 2.469 60 S HA -0.149 4.274 4.470 -0.078 0.000 0.238 60 S C 1.678 176.301 174.600 0.039 0.000 0.998 60 S CA 0.630 58.853 58.200 0.039 0.000 0.957 60 S CB -0.220 63.009 63.200 0.049 0.000 0.764 60 S HN 0.315 nan 8.310 nan 0.000 0.514 61 Q N 0.090 119.915 119.800 0.042 0.000 2.424 61 Q HA 0.165 4.458 4.340 -0.078 0.000 0.204 61 Q C 1.574 177.555 176.000 -0.031 0.000 0.933 61 Q CA 0.145 55.964 55.803 0.025 0.000 0.929 61 Q CB 0.096 28.869 28.738 0.057 0.000 1.037 61 Q HN 0.309 nan 8.270 nan 0.000 0.511 62 K N 1.376 121.761 120.400 -0.026 0.000 2.032 62 K HA -0.137 4.136 4.320 -0.078 0.000 0.209 62 K C 1.712 178.289 176.600 -0.037 0.000 1.048 62 K CA 1.389 57.647 56.287 -0.048 0.000 0.927 62 K CB -0.137 32.349 32.500 -0.024 0.000 0.712 62 K HN 0.129 nan 8.250 nan 0.000 0.441 63 K N 0.293 120.684 120.400 -0.014 0.000 2.148 63 K HA 0.014 4.287 4.320 -0.078 0.000 0.204 63 K C 2.094 178.690 176.600 -0.007 0.000 1.050 63 K CA 0.945 57.227 56.287 -0.008 0.000 0.942 63 K CB -0.058 32.443 32.500 0.002 0.000 0.724 63 K HN 0.122 nan 8.250 nan 0.000 0.446 64 A N 1.273 124.090 122.820 -0.004 0.000 1.930 64 A HA -0.104 4.169 4.320 -0.078 0.000 0.217 64 A C 2.038 179.618 177.584 -0.006 0.000 1.175 64 A CA 1.066 53.105 52.037 0.004 0.000 0.627 64 A CB -0.447 18.566 19.000 0.021 0.000 0.815 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 I N -0.280 120.266 120.570 -0.039 0.000 2.179 65 I HA -0.212 3.911 4.170 -0.078 0.000 0.242 65 I C 2.403 178.504 176.117 -0.027 0.000 1.088 65 I CA 1.206 62.471 61.300 -0.058 0.000 1.357 65 I CB -0.311 37.592 38.000 -0.162 0.000 1.051 65 I HN 0.269 nan 8.210 nan 0.000 0.409 66 E N 0.573 120.758 120.200 -0.025 0.000 2.077 66 E HA -0.241 4.062 4.350 -0.078 0.000 0.193 66 E C 2.128 178.733 176.600 0.009 0.000 0.989 66 E CA 1.007 57.403 56.400 -0.006 0.000 0.800 66 E CB -0.448 29.248 29.700 -0.007 0.000 0.746 66 E HN 0.429 nan 8.360 nan 0.000 0.452 67 R N 0.217 120.722 120.500 0.008 0.000 2.083 67 R HA -0.150 4.143 4.340 -0.078 0.000 0.237 67 R C 2.343 178.657 176.300 0.023 0.000 1.137 67 R CA 1.774 57.883 56.100 0.014 0.000 0.951 67 R CB -0.224 30.083 30.300 0.012 0.000 0.851 67 R HN 0.083 nan 8.270 nan 0.000 0.434 68 M N 1.274 120.889 119.600 0.024 0.000 2.108 68 M HA -0.155 4.278 4.480 -0.078 0.000 0.261 68 M C 1.692 178.024 176.300 0.054 0.000 1.066 68 M CA 1.868 57.190 55.300 0.035 0.000 1.107 68 M CB -0.035 32.587 32.600 0.037 0.000 1.356 68 M HN 0.024 nan 8.290 nan 0.000 0.406 69 K N -0.253 120.180 120.400 0.054 0.000 2.097 69 K HA -0.150 4.123 4.320 -0.078 0.000 0.206 69 K C 1.610 178.268 176.600 0.096 0.000 1.049 69 K CA 1.455 57.794 56.287 0.086 0.000 0.933 69 K CB -0.355 32.187 32.500 0.069 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.275 120.710 120.400 0.058 0.000 2.104 70 D HA -0.133 4.460 4.640 -0.078 0.000 0.194 70 D C 1.871 178.192 176.300 0.035 0.000 0.994 70 D CA 1.419 55.443 54.000 0.040 0.000 0.830 70 D CB -0.535 40.279 40.800 0.023 0.000 0.959 70 D HN 0.109 nan 8.370 nan 0.000 0.452 71 T N 1.199 115.777 114.554 0.039 0.000 2.720 71 T HA -0.089 4.214 4.350 -0.078 0.000 0.268 71 T C 2.194 176.927 174.700 0.056 0.000 1.037 71 T CA 0.642 62.765 62.100 0.037 0.000 1.144 71 T CB -0.285 68.604 68.868 0.035 0.000 0.864 71 T HN 0.132 nan 8.240 nan 0.000 0.444 72 L N 0.420 121.698 121.223 0.092 0.000 2.083 72 L HA -0.051 4.242 4.340 -0.078 0.000 0.209 72 L C 2.831 179.766 176.870 0.108 0.000 1.083 72 L CA 1.300 56.225 54.840 0.141 0.000 0.752 72 L CB -0.540 41.641 42.059 0.205 0.000 0.899 72 L HN 0.163 nan 8.230 nan 0.000 0.433 73 R N 0.537 121.048 120.500 0.019 0.000 2.073 73 R HA -0.206 4.087 4.340 -0.078 0.000 0.234 73 R C 2.314 178.534 176.300 -0.134 0.000 1.134 73 R CA 1.749 57.680 56.100 -0.282 0.000 0.952 73 R CB -0.260 29.882 30.300 -0.263 0.000 0.850 73 R HN 0.210 nan 8.270 nan 0.000 0.433 74 I N 0.805 121.344 120.570 -0.051 0.000 2.439 74 I HA -0.153 3.970 4.170 -0.078 0.000 0.251 74 I C 1.632 177.738 176.117 -0.019 0.000 1.139 74 I CA 1.605 62.883 61.300 -0.037 0.000 1.438 74 I CB -0.189 37.797 38.000 -0.023 0.000 1.085 74 I HN 0.160 nan 8.210 nan 0.000 0.427 75 T N -0.254 114.309 114.554 0.015 0.000 2.708 75 T HA -0.254 4.049 4.350 -0.078 0.000 0.266 75 T C 1.735 176.452 174.700 0.029 0.000 1.037 75 T CA 2.107 64.228 62.100 0.034 0.000 1.146 75 T CB -0.580 68.333 68.868 0.076 0.000 0.865 75 T HN 0.502 nan 8.240 nan 0.000 0.435 76 Y N 1.716 121.985 120.300 -0.052 0.000 2.145 76 Y HA -0.041 4.465 4.550 -0.072 0.000 0.286 76 Y C 1.973 177.827 175.900 -0.076 0.000 1.145 76 Y CA 1.156 59.220 58.100 -0.061 0.000 1.148 76 Y CB -0.519 37.882 38.460 -0.099 0.000 0.981 76 Y HN 0.121 nan 8.280 nan 0.000 0.507 77 L N -0.264 120.863 121.223 -0.160 0.000 2.201 77 L HA -0.156 4.137 4.340 -0.078 0.000 0.212 77 L C 2.155 178.907 176.870 -0.196 0.000 1.105 77 L CA 1.764 56.483 54.840 -0.201 0.000 0.775 77 L CB -0.809 41.206 42.059 -0.074 0.000 0.913 77 L HN 0.405 nan 8.230 nan 0.000 0.440 78 T N -4.802 109.665 114.554 -0.145 0.000 3.086 78 T HA 0.081 4.384 4.350 -0.078 0.000 0.250 78 T C 0.670 175.302 174.700 -0.113 0.000 1.074 78 T CA -0.232 61.806 62.100 -0.104 0.000 0.988 78 T CB 0.049 68.882 68.868 -0.059 0.000 0.988 78 T HN 0.348 nan 8.240 nan 0.000 0.530 79 E N 0.760 120.857 120.200 -0.172 0.000 2.586 79 E HA -0.146 4.157 4.350 -0.078 0.000 0.259 79 E C -0.754 175.816 176.600 -0.050 0.000 1.107 79 E CA 0.490 56.810 56.400 -0.132 0.000 0.754 79 E CB -2.286 27.343 29.700 -0.118 0.000 1.335 79 E HN 0.526 nan 8.360 nan 0.000 0.411 80 T N 1.380 115.916 114.554 -0.029 0.000 2.870 80 T HA 0.138 4.441 4.350 -0.078 0.000 0.300 80 T C 0.481 175.203 174.700 0.037 0.000 0.989 80 T CA -0.017 62.085 62.100 0.003 0.000 1.139 80 T CB 0.754 69.626 68.868 0.006 0.000 0.920 80 T HN 0.056 nan 8.240 nan 0.000 0.537 81 K N 3.178 123.598 120.400 0.033 0.000 2.298 81 K HA 0.311 4.584 4.320 -0.078 0.000 0.280 81 K C 0.012 176.641 176.600 0.049 0.000 1.032 81 K CA -0.228 56.090 56.287 0.051 0.000 0.958 81 K CB 0.790 33.308 32.500 0.030 0.000 0.978 81 K HN 0.524 nan 8.250 nan 0.000 0.472 82 I N 2.285 122.896 120.570 0.069 0.000 2.428 82 I HA -0.051 4.072 4.170 -0.078 0.000 0.289 82 I C 1.121 177.218 176.117 -0.033 0.000 1.019 82 I CA -0.021 61.297 61.300 0.031 0.000 1.351 82 I CB 1.250 39.293 38.000 0.072 0.000 1.412 82 I HN 0.734 nan 8.210 nan 0.000 0.513 83 D N 4.900 125.277 120.400 -0.039 0.000 2.278 83 D HA 0.086 4.679 4.640 -0.078 0.000 0.228 83 D C 0.174 176.426 176.300 -0.080 0.000 1.020 83 D CA 1.378 55.347 54.000 -0.051 0.000 0.922 83 D CB 0.478 41.257 40.800 -0.036 0.000 1.051 83 D HN 0.362 nan 8.370 nan 0.000 0.452 84 K N -0.374 119.980 120.400 -0.077 0.000 2.328 84 K HA 0.606 4.879 4.320 -0.078 0.000 0.246 84 K C -0.963 175.564 176.600 -0.123 0.000 0.955 84 K CA -0.707 55.525 56.287 -0.092 0.000 0.817 84 K CB 2.603 35.062 32.500 -0.069 0.000 1.208 84 K HN 0.043 nan 8.250 nan 0.000 0.432 85 L N 1.285 122.414 121.223 -0.156 0.000 2.362 85 L HA 0.441 4.734 4.340 -0.078 0.000 0.275 85 L C -0.798 175.979 176.870 -0.155 0.000 0.998 85 L CA -1.034 53.676 54.840 -0.216 0.000 0.820 85 L CB 1.938 43.727 42.059 -0.450 0.000 1.270 85 L HN 0.686 nan 8.230 nan 0.000 0.415 86 c N 5.182 123.675 118.600 -0.178 0.000 2.285 86 c HA 0.756 5.279 4.570 -0.078 0.000 0.335 86 c C 0.071 173.996 174.090 -0.275 0.000 1.267 86 c CA -0.438 55.773 56.329 -0.197 0.000 1.762 86 c CB -0.122 42.242 42.510 -0.244 0.000 2.365 86 c HN 0.607 nan 8.230 nan 0.000 0.527 87 V N 4.798 124.603 119.914 -0.182 0.000 2.876 87 V HA 0.668 4.741 4.120 -0.078 0.000 0.312 87 V C -0.800 175.255 176.094 -0.066 0.000 1.085 87 V CA -0.877 61.359 62.300 -0.106 0.000 0.945 87 V CB 1.620 33.501 31.823 0.097 0.000 1.017 87 V HN 0.912 nan 8.190 nan 0.000 0.428 88 W N 3.971 125.316 121.300 0.075 0.000 2.345 88 W HA 0.306 4.907 4.660 -0.099 0.000 0.308 88 W C 0.600 177.180 176.519 0.103 0.000 1.273 88 W CA -0.003 57.383 57.345 0.070 0.000 1.243 88 W CB 1.143 30.624 29.460 0.035 0.000 1.260 88 W HN 1.034 nan 8.180 nan 0.000 0.509 89 N N 0.805 119.685 118.700 0.301 0.000 2.268 89 N HA -0.131 4.562 4.740 -0.078 0.000 0.204 89 N C 0.282 175.898 175.510 0.176 0.000 1.124 89 N CA -0.009 53.179 53.050 0.230 0.000 0.838 89 N CB -0.635 37.974 38.487 0.205 0.000 0.994 89 N HN 0.508 nan 8.380 nan 0.000 0.489 90 N N -0.551 118.257 118.700 0.180 0.000 2.279 90 N HA 0.098 4.791 4.740 -0.078 0.000 0.226 90 N C -0.577 174.979 175.510 0.076 0.000 1.126 90 N CA -0.474 52.641 53.050 0.108 0.000 0.846 90 N CB 0.307 38.845 38.487 0.085 0.000 1.050 90 N HN -0.123 nan 8.380 nan 0.000 0.502 91 K N 0.426 120.885 120.400 0.099 0.000 2.477 91 K HA 0.404 4.677 4.320 -0.078 0.000 0.255 91 K C -1.174 175.464 176.600 0.064 0.000 0.952 91 K CA -0.465 55.862 56.287 0.067 0.000 0.826 91 K CB 2.192 34.739 32.500 0.078 0.000 1.331 91 K HN -0.054 nan 8.250 nan 0.000 0.437 92 T N 2.948 117.522 114.554 0.032 0.000 2.890 92 T HA 0.427 4.730 4.350 -0.078 0.000 0.295 92 T C -2.363 172.335 174.700 -0.003 0.000 0.993 92 T CA -1.285 60.820 62.100 0.009 0.000 0.979 92 T CB 1.669 70.535 68.868 -0.003 0.000 0.967 92 T HN 0.303 nan 8.240 nan 0.000 0.441 93 P HA 0.290 nan 4.420 nan 0.000 0.274 93 P C -0.135 177.181 177.300 0.027 0.000 1.256 93 P CA -0.729 62.344 63.100 -0.045 0.000 0.795 93 P CB 0.512 32.157 31.700 -0.092 0.000 1.038 94 N N -0.550 118.168 118.700 0.029 0.000 2.374 94 N HA 0.086 4.779 4.740 -0.078 0.000 0.241 94 N C 0.064 175.747 175.510 0.289 0.000 1.262 94 N CA 0.321 53.488 53.050 0.195 0.000 0.880 94 N CB -0.118 38.531 38.487 0.269 0.000 1.105 94 N HN 0.289 nan 8.380 nan 0.000 0.438 95 S N 1.122 117.013 115.700 0.318 0.000 2.437 95 S HA 0.462 4.885 4.470 -0.078 0.000 0.305 95 S C -0.013 174.788 174.600 0.334 0.000 1.109 95 S CA -0.847 57.556 58.200 0.338 0.000 1.099 95 S CB 0.087 63.509 63.200 0.370 0.000 1.004 95 S HN 0.359 nan 8.310 nan 0.000 0.475 96 I N 4.778 125.480 120.570 0.220 0.000 2.587 96 I HA 0.139 4.262 4.170 -0.078 0.000 0.284 96 I C 1.225 177.365 176.117 0.038 0.000 1.134 96 I CA -0.103 61.232 61.300 0.059 0.000 1.410 96 I CB 0.939 38.959 38.000 0.034 0.000 1.392 96 I HN 0.862 nan 8.210 nan 0.000 0.545 97 A N 5.503 128.141 122.820 -0.305 0.000 2.035 97 A HA 0.700 4.973 4.320 -0.078 0.000 0.208 97 A C 0.818 178.226 177.584 -0.293 0.000 1.206 97 A CA 0.731 52.423 52.037 -0.575 0.000 0.773 97 A CB 0.299 18.437 19.000 -1.438 0.000 0.878 97 A HN 0.760 nan 8.150 nan 0.000 0.469 98 A N -1.046 121.629 122.820 -0.242 0.000 2.612 98 A HA 0.685 4.958 4.320 -0.078 0.000 0.293 98 A C -1.299 176.212 177.584 -0.121 0.000 1.075 98 A CA -0.247 51.701 52.037 -0.148 0.000 0.680 98 A CB 0.700 19.615 19.000 -0.142 0.000 1.279 98 A HN 0.662 nan 8.150 nan 0.000 0.411 99 I N 0.807 121.331 120.570 -0.076 0.000 2.769 99 I HA 0.746 4.869 4.170 -0.078 0.000 0.298 99 I C -0.427 175.664 176.117 -0.043 0.000 1.128 99 I CA -0.322 60.941 61.300 -0.061 0.000 1.031 99 I CB 2.334 40.316 38.000 -0.029 0.000 1.235 99 I HN 1.018 nan 8.210 nan 0.000 0.423 100 S N 6.628 122.303 115.700 -0.042 0.000 2.595 100 S HA 0.803 5.226 4.470 -0.078 0.000 0.281 100 S C -0.947 173.640 174.600 -0.021 0.000 1.117 100 S CA -0.833 57.350 58.200 -0.029 0.000 0.873 100 S CB 2.261 65.442 63.200 -0.033 0.000 1.108 100 S HN 0.691 nan 8.310 nan 0.000 0.477 101 M N 1.773 121.365 119.600 -0.012 0.000 2.371 101 M HA 0.499 4.932 4.480 -0.078 0.000 0.287 101 M C -1.638 174.658 176.300 -0.007 0.000 1.149 101 M CA -0.330 54.967 55.300 -0.005 0.000 0.929 101 M CB 2.600 35.202 32.600 0.004 0.000 1.683 101 M HN 0.980 nan 8.290 nan 0.000 0.470 102 K N 1.831 122.227 120.400 -0.007 0.000 2.477 102 K HA 0.673 4.947 4.320 -0.078 0.000 0.255 102 K C -1.700 174.897 176.600 -0.005 0.000 0.952 102 K CA -0.908 55.375 56.287 -0.007 0.000 0.826 102 K CB 2.667 35.161 32.500 -0.010 0.000 1.331 102 K HN 0.762 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.693 4.740 -0.078 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667