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 2it9_1_C DATA FIRST_RESID 2 DATA SEQUENCE IKKEGPGWRI IFDSSRDNFS TLIGGETWAI ELDKSEWKIL VEVVXELCDQ DATA SEQUENCE YKLVKEQLXG DEDITLELER RPWLAILNGD QYGWNLRLIL SASGLFNRGA DATA SEQUENCE EVYWPRHVTN NVVNAXRS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.165 176.117 0.080 0.000 1.063 2 I CA 0.000 61.380 61.300 0.133 0.000 1.566 2 I CB 0.000 38.116 38.000 0.193 0.000 1.214 3 K N 5.708 126.134 120.400 0.043 0.000 2.378 3 K HA 0.719 5.040 4.320 0.002 0.000 0.252 3 K C -1.566 175.043 176.600 0.015 0.000 0.931 3 K CA -0.787 55.507 56.287 0.012 0.000 0.794 3 K CB 2.181 34.665 32.500 -0.026 0.000 1.181 3 K HN 0.530 nan 8.250 nan 0.000 0.425 4 K N 2.928 123.334 120.400 0.011 0.000 2.501 4 K HA 0.258 4.579 4.320 0.002 0.000 0.252 4 K C -1.544 174.892 176.600 -0.274 0.000 0.934 4 K CA -0.783 55.515 56.287 0.018 0.000 0.797 4 K CB 2.236 34.882 32.500 0.244 0.000 1.270 4 K HN 0.819 nan 8.250 nan 0.000 0.431 5 E N 0.828 120.651 120.200 -0.628 0.000 2.416 5 E HA 0.718 5.069 4.350 0.002 0.000 0.280 5 E C -0.956 174.898 176.600 -1.242 0.000 1.055 5 E CA -1.281 54.358 56.400 -1.269 0.000 0.825 5 E CB 1.905 31.220 29.700 -0.641 0.000 1.312 5 E HN 0.629 nan 8.360 nan 0.000 0.452 6 G N 0.137 108.022 108.800 -1.525 0.000 2.548 6 G HA2 0.491 4.452 3.960 0.002 0.000 0.301 6 G HA3 0.491 4.452 3.960 0.002 0.000 0.301 6 G C -3.054 171.537 174.900 -0.516 0.000 1.349 6 G CA -1.126 43.550 45.100 -0.706 0.000 0.792 6 G HN 0.355 nan 8.290 nan 0.000 0.481 7 P HA 0.270 nan 4.420 nan 0.000 0.257 7 P C 0.909 178.268 177.300 0.098 0.000 1.189 7 P CA 2.060 65.156 63.100 -0.007 0.000 0.780 7 P CB 0.546 32.290 31.700 0.073 0.000 0.772 8 G N 2.074 110.898 108.800 0.041 0.000 2.148 8 G HA2 -0.160 3.801 3.960 0.002 0.000 0.254 8 G HA3 -0.160 3.801 3.960 0.002 0.000 0.254 8 G C -0.356 174.677 174.900 0.220 0.000 0.981 8 G CA -0.035 45.145 45.100 0.134 0.000 0.670 8 G HN 0.635 nan 8.290 nan 0.000 0.528 9 W N -0.880 120.392 121.300 -0.046 0.000 3.153 9 W HA 0.749 5.410 4.660 0.001 0.000 0.316 9 W C -0.592 175.893 176.519 -0.056 0.000 1.255 9 W CA -0.750 56.574 57.345 -0.036 0.000 1.192 9 W CB 0.432 29.768 29.460 -0.207 0.000 1.400 9 W HN 0.819 nan 8.180 nan 0.000 0.568 10 R N 1.536 122.110 120.500 0.123 0.000 2.664 10 R HA 0.835 5.176 4.340 0.002 0.000 0.266 10 R C -2.085 174.351 176.300 0.227 0.000 1.046 10 R CA -1.060 55.007 56.100 -0.055 0.000 0.885 10 R CB 1.928 32.124 30.300 -0.173 0.000 1.254 10 R HN 0.504 nan 8.270 nan 0.000 0.465 11 I N 2.945 123.624 120.570 0.182 0.000 2.548 11 I HA 0.450 4.621 4.170 0.002 0.000 0.287 11 I C -0.881 175.270 176.117 0.057 0.000 1.103 11 I CA -0.855 60.547 61.300 0.170 0.000 1.049 11 I CB 2.242 40.395 38.000 0.254 0.000 1.232 11 I HN 0.498 nan 8.210 nan 0.000 0.429 12 I N 5.851 126.423 120.570 0.003 0.000 2.499 12 I HA 0.374 4.545 4.170 0.002 0.000 0.288 12 I C -1.162 174.944 176.117 -0.019 0.000 1.048 12 I CA -0.644 60.650 61.300 -0.010 0.000 1.062 12 I CB 2.305 40.288 38.000 -0.029 0.000 1.238 12 I HN 0.375 nan 8.210 nan 0.000 0.426 13 F N 6.231 126.096 119.950 -0.142 0.000 2.436 13 F HA 0.546 5.074 4.527 0.001 0.000 0.340 13 F C -0.702 175.048 175.800 -0.082 0.000 1.113 13 F CA -0.395 57.510 58.000 -0.159 0.000 1.022 13 F CB 1.167 40.057 39.000 -0.183 0.000 1.128 13 F HN 0.361 nan 8.300 nan 0.000 0.466 14 D N 3.453 123.245 120.400 -1.013 0.000 2.469 14 D HA 0.141 4.782 4.640 0.002 0.000 0.251 14 D C 0.504 176.198 176.300 -1.010 0.000 1.173 14 D CA -0.116 53.416 54.000 -0.781 0.000 0.882 14 D CB 1.656 42.241 40.800 -0.358 0.000 1.129 14 D HN 0.563 nan 8.370 nan 0.000 0.549 15 S N 1.618 116.740 115.700 -0.963 0.000 2.547 15 S HA -0.149 4.322 4.470 0.002 0.000 0.235 15 S C 1.661 176.138 174.600 -0.205 0.000 0.980 15 S CA 0.970 58.884 58.200 -0.478 0.000 0.941 15 S CB -0.285 62.878 63.200 -0.062 0.000 0.763 15 S HN 0.351 nan 8.310 nan 0.000 0.532 16 S N 0.990 116.566 115.700 -0.207 0.000 2.515 16 S HA 0.148 4.619 4.470 0.002 0.000 0.231 16 S C 0.804 175.347 174.600 -0.096 0.000 0.987 16 S CA -0.374 57.758 58.200 -0.114 0.000 0.936 16 S CB -0.304 62.836 63.200 -0.100 0.000 0.766 16 S HN 0.331 nan 8.310 nan 0.000 0.528 17 R N 1.370 121.794 120.500 -0.127 0.000 2.308 17 R HA 0.388 4.729 4.340 0.002 0.000 0.305 17 R C 0.867 177.136 176.300 -0.053 0.000 1.053 17 R CA 0.600 56.652 56.100 -0.079 0.000 0.957 17 R CB 0.282 30.537 30.300 -0.075 0.000 1.022 17 R HN 0.527 nan 8.270 nan 0.000 0.461 18 D N 1.444 121.812 120.400 -0.053 0.000 2.347 18 D HA -0.098 4.543 4.640 0.002 0.000 0.213 18 D C 1.068 177.309 176.300 -0.099 0.000 0.985 18 D CA 0.697 54.663 54.000 -0.056 0.000 0.879 18 D CB 0.257 41.023 40.800 -0.057 0.000 0.919 18 D HN 0.438 nan 8.370 nan 0.000 0.526 19 N N -1.520 117.088 118.700 -0.153 0.000 3.419 19 N HA 0.184 4.925 4.740 0.002 0.000 0.224 19 N C -0.916 174.363 175.510 -0.384 0.000 1.114 19 N CA -0.236 52.598 53.050 -0.359 0.000 1.144 19 N CB 0.260 38.393 38.487 -0.589 0.000 1.459 19 N HN 0.185 nan 8.380 nan 0.000 0.632 20 F N 2.052 122.015 119.950 0.021 0.000 2.425 20 F HA 0.300 4.828 4.527 0.002 0.000 0.354 20 F C 1.296 177.111 175.800 0.025 0.000 1.162 20 F CA -0.462 57.567 58.000 0.048 0.000 1.250 20 F CB 0.534 39.558 39.000 0.041 0.000 1.579 20 F HN 0.162 nan 8.300 nan 0.000 0.589 21 S N -1.198 114.591 115.700 0.149 0.000 2.575 21 S HA 0.145 4.616 4.470 0.002 0.000 0.215 21 S C 0.583 175.215 174.600 0.053 0.000 0.966 21 S CA -0.141 58.087 58.200 0.046 0.000 0.911 21 S CB -0.168 63.068 63.200 0.060 0.000 0.780 21 S HN 0.320 nan 8.310 nan 0.000 0.514 22 T N 2.410 117.033 114.554 0.114 0.000 2.848 22 T HA 0.579 4.930 4.350 0.002 0.000 0.285 22 T C -1.083 173.654 174.700 0.061 0.000 0.995 22 T CA -0.604 61.494 62.100 -0.004 0.000 0.970 22 T CB 1.932 70.622 68.868 -0.296 0.000 0.976 22 T HN 0.360 nan 8.240 nan 0.000 0.441 23 L N 5.394 126.634 121.223 0.028 0.000 2.307 23 L HA 0.761 5.102 4.340 0.002 0.000 0.284 23 L C -0.791 176.168 176.870 0.149 0.000 1.023 23 L CA -1.003 53.896 54.840 0.098 0.000 0.810 23 L CB 0.576 42.668 42.059 0.055 0.000 1.231 23 L HN 0.727 nan 8.230 nan 0.000 0.423 24 I N 1.868 122.609 120.570 0.285 0.000 2.493 24 I HA 0.967 5.138 4.170 0.002 0.000 0.298 24 I C -0.080 176.217 176.117 0.300 0.000 0.998 24 I CA -0.507 61.051 61.300 0.430 0.000 1.137 24 I CB 1.848 40.262 38.000 0.689 0.000 1.310 24 I HN 0.624 nan 8.210 nan 0.000 0.445 25 G N 2.426 111.301 108.800 0.124 0.000 2.696 25 G HA2 0.698 4.659 3.960 0.002 0.000 0.295 25 G HA3 0.698 4.659 3.960 0.002 0.000 0.295 25 G C -1.003 173.458 174.900 -0.731 0.000 1.398 25 G CA -0.523 44.287 45.100 -0.483 0.000 0.920 25 G HN 1.013 nan 8.290 nan 0.000 0.492 26 G N -1.223 106.549 108.800 -1.714 0.000 3.107 26 G HA2 0.464 4.425 3.960 0.002 0.000 0.232 26 G HA3 0.464 4.425 3.960 0.002 0.000 0.232 26 G C 0.454 175.021 174.900 -0.555 0.000 1.339 26 G CA 0.785 45.312 45.100 -0.954 0.000 1.033 26 G HN 0.646 nan 8.290 nan 0.000 0.567 27 E N -1.261 118.811 120.200 -0.214 0.000 2.072 27 E HA -0.116 4.235 4.350 0.002 0.000 0.191 27 E C 2.422 178.978 176.600 -0.073 0.000 0.985 27 E CA 2.280 58.634 56.400 -0.076 0.000 0.801 27 E CB -0.489 29.245 29.700 0.056 0.000 0.750 27 E HN 0.725 nan 8.360 nan 0.000 0.452 28 T N -2.652 111.889 114.554 -0.021 0.000 3.085 28 T HA 0.249 4.600 4.350 0.002 0.000 0.264 28 T C 0.338 175.146 174.700 0.180 0.000 1.019 28 T CA -0.294 61.862 62.100 0.094 0.000 0.910 28 T CB -0.311 68.662 68.868 0.174 0.000 1.059 28 T HN 0.504 nan 8.240 nan 0.000 0.542 29 W N -0.250 121.064 121.300 0.024 0.000 3.075 29 W HA 0.781 5.442 4.660 0.001 0.000 0.334 29 W C -2.029 174.501 176.519 0.018 0.000 1.243 29 W CA -1.885 55.464 57.345 0.006 0.000 1.170 29 W CB 1.205 30.653 29.460 -0.020 0.000 1.452 29 W HN 0.128 nan 8.180 nan 0.000 0.572 30 A N 2.653 125.681 122.820 0.347 0.000 2.540 30 A HA 0.760 5.081 4.320 0.002 0.000 0.297 30 A C -1.431 176.337 177.584 0.307 0.000 1.056 30 A CA -0.845 51.347 52.037 0.259 0.000 0.700 30 A CB 1.370 20.408 19.000 0.064 0.000 1.280 30 A HN 1.023 nan 8.150 nan 0.000 0.398 31 I N -1.459 119.311 120.570 0.333 0.000 2.730 31 I HA 0.745 4.916 4.170 0.002 0.000 0.298 31 I C -0.525 175.703 176.117 0.185 0.000 1.089 31 I CA -0.736 60.685 61.300 0.202 0.000 1.041 31 I CB 2.239 40.344 38.000 0.176 0.000 1.235 31 I HN 0.624 nan 8.210 nan 0.000 0.423 32 E N 4.939 125.190 120.200 0.086 0.000 2.242 32 E HA 0.674 5.025 4.350 0.002 0.000 0.275 32 E C -1.232 175.498 176.600 0.216 0.000 1.002 32 E CA -0.797 55.676 56.400 0.122 0.000 0.841 32 E CB 2.436 32.163 29.700 0.044 0.000 1.109 32 E HN 0.456 nan 8.360 nan 0.000 0.394 33 L N 2.046 123.489 121.223 0.367 0.000 2.381 33 L HA 0.329 4.670 4.340 0.002 0.000 0.268 33 L C -0.273 176.895 176.870 0.497 0.000 0.997 33 L CA -1.240 53.889 54.840 0.481 0.000 0.818 33 L CB 1.684 44.075 42.059 0.554 0.000 1.310 33 L HN 0.615 nan 8.230 nan 0.000 0.416 34 D N 1.043 121.712 120.400 0.448 0.000 2.398 34 D HA 0.260 4.901 4.640 0.002 0.000 0.247 34 D C 0.934 177.402 176.300 0.280 0.000 1.227 34 D CA -0.062 54.060 54.000 0.204 0.000 0.980 34 D CB 0.818 41.602 40.800 -0.026 0.000 1.106 34 D HN 0.476 nan 8.370 nan 0.000 0.493 35 K N 0.179 120.704 120.400 0.209 0.000 2.057 35 K HA -0.140 4.181 4.320 0.002 0.000 0.207 35 K C 2.227 178.993 176.600 0.277 0.000 1.049 35 K CA 1.930 58.378 56.287 0.270 0.000 0.931 35 K CB -1.246 31.367 32.500 0.188 0.000 0.714 35 K HN 0.448 nan 8.250 nan 0.000 0.440 36 S N 0.387 116.206 115.700 0.199 0.000 2.368 36 S HA -0.178 4.293 4.470 0.002 0.000 0.224 36 S C 2.101 176.849 174.600 0.247 0.000 1.029 36 S CA 1.737 60.043 58.200 0.176 0.000 0.988 36 S CB -0.228 63.045 63.200 0.121 0.000 0.838 36 S HN 0.693 nan 8.310 nan 0.000 0.462 37 E N 0.161 120.552 120.200 0.317 0.000 2.077 37 E HA -0.152 4.199 4.350 0.002 0.000 0.193 37 E C 1.823 178.814 176.600 0.651 0.000 0.989 37 E CA 1.205 57.897 56.400 0.486 0.000 0.800 37 E CB -0.355 29.592 29.700 0.412 0.000 0.746 37 E HN 0.773 nan 8.360 nan 0.000 0.452 38 W N 2.487 123.992 121.300 0.343 0.000 2.355 38 W HA -0.225 4.436 4.660 0.001 0.000 0.309 38 W C 2.093 178.705 176.519 0.156 0.000 1.206 38 W CA 1.364 58.864 57.345 0.258 0.000 1.284 38 W CB -0.112 29.477 29.460 0.214 0.000 1.145 38 W HN -0.053 nan 8.180 nan 0.000 0.502 39 K N 0.550 120.928 120.400 -0.037 0.000 2.032 39 K HA -0.237 4.084 4.320 0.002 0.000 0.209 39 K C 2.058 178.555 176.600 -0.171 0.000 1.048 39 K CA 2.292 58.468 56.287 -0.185 0.000 0.927 39 K CB -0.595 31.906 32.500 0.002 0.000 0.712 39 K HN 0.213 nan 8.250 nan 0.000 0.441 40 I N 1.068 121.639 120.570 0.002 0.000 2.226 40 I HA -0.280 3.891 4.170 0.002 0.000 0.245 40 I C 2.382 178.412 176.117 -0.144 0.000 1.100 40 I CA 0.565 61.881 61.300 0.028 0.000 1.374 40 I CB -0.291 37.850 38.000 0.235 0.000 1.057 40 I HN 0.233 nan 8.210 nan 0.000 0.413 41 L N 0.681 121.736 121.223 -0.280 0.000 1.989 41 L HA -0.187 4.153 4.340 0.002 0.000 0.211 41 L C 2.440 179.002 176.870 -0.513 0.000 1.071 41 L CA 1.902 56.339 54.840 -0.671 0.000 0.749 41 L CB -0.594 41.027 42.059 -0.730 0.000 0.890 41 L HN -0.015 nan 8.230 nan 0.000 0.431 42 V N -0.130 119.416 119.914 -0.613 0.000 2.332 42 V HA -0.305 3.816 4.120 0.002 0.000 0.248 42 V C 2.546 178.443 176.094 -0.327 0.000 1.055 42 V CA 2.130 64.098 62.300 -0.554 0.000 1.038 42 V CB -0.731 30.640 31.823 -0.753 0.000 0.651 42 V HN 0.528 nan 8.190 nan 0.000 0.450 43 E N -0.279 119.759 120.200 -0.269 0.000 2.077 43 E HA -0.176 4.175 4.350 0.002 0.000 0.193 43 E C 2.268 178.779 176.600 -0.148 0.000 0.989 43 E CA 1.478 57.776 56.400 -0.170 0.000 0.800 43 E CB -0.225 29.402 29.700 -0.122 0.000 0.746 43 E HN 0.441 nan 8.360 nan 0.000 0.452 44 V N 1.273 121.089 119.914 -0.165 0.000 2.295 44 V HA -0.154 3.967 4.120 0.002 0.000 0.246 44 V C 1.502 177.509 176.094 -0.146 0.000 1.049 44 V CA 0.889 63.106 62.300 -0.138 0.000 1.024 44 V CB -0.232 31.502 31.823 -0.149 0.000 0.648 44 V HN 0.022 nan 8.190 nan 0.000 0.447 48 L N 0.921 122.050 121.223 -0.158 0.000 2.046 48 L HA -0.162 4.179 4.340 0.002 0.000 0.208 48 L C 2.144 178.816 176.870 -0.330 0.000 1.077 48 L CA 1.679 56.378 54.840 -0.234 0.000 0.747 48 L CB -0.489 41.409 42.059 -0.268 0.000 0.896 48 L HN 0.372 nan 8.230 nan 0.000 0.432 49 C N -0.245 118.866 119.300 -0.316 0.000 2.432 49 C HA -0.171 4.290 4.460 0.002 0.000 0.277 49 C C 2.462 177.387 174.990 -0.108 0.000 1.249 49 C CA 0.577 59.438 59.018 -0.261 0.000 1.725 49 C CB -0.809 26.892 27.740 -0.065 0.000 2.028 49 C HN 0.550 nan 8.230 nan 0.000 0.477 50 D N 0.304 120.651 120.400 -0.089 0.000 2.104 50 D HA -0.152 4.489 4.640 0.002 0.000 0.194 50 D C 2.286 178.541 176.300 -0.076 0.000 0.994 50 D CA 1.346 55.308 54.000 -0.064 0.000 0.830 50 D CB -0.564 40.199 40.800 -0.062 0.000 0.959 50 D HN 0.615 nan 8.370 nan 0.000 0.452 51 Q N -0.862 118.882 119.800 -0.093 0.000 2.084 51 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 51 Q C 2.094 178.034 176.000 -0.101 0.000 0.978 51 Q CA 1.062 56.810 55.803 -0.092 0.000 0.844 51 Q CB -0.236 28.448 28.738 -0.091 0.000 0.898 51 Q HN 0.422 nan 8.270 nan 0.000 0.426 52 Y N 1.701 121.850 120.300 -0.252 0.000 2.145 52 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 52 Y C 1.817 177.616 175.900 -0.169 0.000 1.145 52 Y CA 1.579 59.515 58.100 -0.273 0.000 1.148 52 Y CB 0.043 38.187 38.460 -0.526 0.000 0.981 52 Y HN -0.114 nan 8.280 nan 0.000 0.507 53 K N -0.524 119.771 120.400 -0.175 0.000 2.103 53 K HA -0.170 4.151 4.320 0.002 0.000 0.207 53 K C 2.066 178.537 176.600 -0.214 0.000 1.048 53 K CA 1.709 57.883 56.287 -0.189 0.000 0.930 53 K CB -0.490 31.988 32.500 -0.036 0.000 0.716 53 K HN 0.234 nan 8.250 nan 0.000 0.444 54 L N 0.330 121.451 121.223 -0.169 0.000 2.027 54 L HA -0.100 4.241 4.340 0.002 0.000 0.206 54 L C 2.511 179.276 176.870 -0.174 0.000 1.074 54 L CA 1.079 55.835 54.840 -0.141 0.000 0.745 54 L CB -0.910 41.089 42.059 -0.101 0.000 0.898 54 L HN 0.133 nan 8.230 nan 0.000 0.433 55 V N -0.594 119.189 119.914 -0.217 0.000 2.343 55 V HA -0.305 3.816 4.120 0.002 0.000 0.247 55 V C 2.604 178.532 176.094 -0.277 0.000 1.051 55 V CA 2.146 64.317 62.300 -0.215 0.000 1.036 55 V CB -0.690 31.013 31.823 -0.199 0.000 0.654 55 V HN 0.561 nan 8.190 nan 0.000 0.451 56 K N 0.159 120.283 120.400 -0.461 0.000 2.059 56 K HA -0.267 4.054 4.320 0.002 0.000 0.212 56 K C 1.974 178.418 176.600 -0.260 0.000 1.050 56 K CA 2.052 58.051 56.287 -0.480 0.000 0.927 56 K CB -0.122 31.977 32.500 -0.667 0.000 0.714 56 K HN 0.436 nan 8.250 nan 0.000 0.447 57 E N 0.187 120.269 120.200 -0.198 0.000 2.427 57 E HA -0.114 4.237 4.350 0.002 0.000 0.196 57 E C 1.780 178.315 176.600 -0.107 0.000 1.028 57 E CA 0.622 56.944 56.400 -0.130 0.000 0.864 57 E CB 0.155 29.797 29.700 -0.098 0.000 0.813 57 E HN 0.431 nan 8.360 nan 0.000 0.514 58 Q N 0.065 119.796 119.800 -0.114 0.000 2.424 58 Q HA 0.157 4.498 4.340 0.002 0.000 0.204 58 Q C 1.342 177.292 176.000 -0.084 0.000 0.933 58 Q CA 0.019 55.770 55.803 -0.086 0.000 0.929 58 Q CB 0.303 28.994 28.738 -0.077 0.000 1.037 58 Q HN 0.306 nan 8.270 nan 0.000 0.511 62 D N 0.661 121.139 120.400 0.131 0.000 2.325 62 D HA 0.139 4.780 4.640 0.002 0.000 0.234 62 D C 0.650 177.012 176.300 0.103 0.000 1.122 62 D CA 0.033 54.136 54.000 0.171 0.000 0.850 62 D CB 0.174 41.071 40.800 0.161 0.000 0.921 62 D HN 0.548 nan 8.370 nan 0.000 0.513 63 E N 0.630 120.862 120.200 0.054 0.000 2.529 63 E HA -0.037 4.314 4.350 0.002 0.000 0.259 63 E C -0.752 175.882 176.600 0.056 0.000 0.966 63 E CA 0.037 56.460 56.400 0.040 0.000 0.937 63 E CB 0.403 30.109 29.700 0.010 0.000 0.923 63 E HN 0.087 nan 8.360 nan 0.000 0.468 64 D N 3.127 123.565 120.400 0.064 0.000 2.181 64 D HA 0.409 5.050 4.640 0.002 0.000 0.248 64 D C -0.777 175.565 176.300 0.070 0.000 1.020 64 D CA -0.396 53.654 54.000 0.083 0.000 0.891 64 D CB 1.286 42.137 40.800 0.085 0.000 1.187 64 D HN 0.354 nan 8.370 nan 0.000 0.443 65 I N 0.321 120.947 120.570 0.093 0.000 2.545 65 I HA 0.462 4.633 4.170 0.002 0.000 0.292 65 I C -1.208 174.957 176.117 0.080 0.000 1.040 65 I CA -0.065 61.282 61.300 0.078 0.000 1.068 65 I CB 2.077 40.131 38.000 0.089 0.000 1.251 65 I HN 0.215 nan 8.210 nan 0.000 0.424 66 T N 7.902 122.487 114.554 0.052 0.000 2.879 66 T HA 0.622 4.973 4.350 0.002 0.000 0.290 66 T C -0.809 173.903 174.700 0.021 0.000 0.993 66 T CA -0.414 61.713 62.100 0.045 0.000 0.975 66 T CB 1.088 69.985 68.868 0.049 0.000 0.981 66 T HN 0.421 nan 8.240 nan 0.000 0.439 67 L N 3.014 124.239 121.223 0.004 0.000 2.356 67 L HA 0.552 4.893 4.340 0.002 0.000 0.277 67 L C -0.148 176.718 176.870 -0.006 0.000 0.996 67 L CA -0.735 54.096 54.840 -0.015 0.000 0.822 67 L CB 1.962 43.990 42.059 -0.052 0.000 1.256 67 L HN 0.597 nan 8.230 nan 0.000 0.413 68 E N 4.095 124.296 120.200 0.002 0.000 2.182 68 E HA 0.475 4.826 4.350 0.002 0.000 0.258 68 E C -1.384 175.223 176.600 0.012 0.000 0.879 68 E CA -0.669 55.740 56.400 0.016 0.000 0.754 68 E CB 2.619 32.334 29.700 0.024 0.000 1.162 68 E HN 0.175 nan 8.360 nan 0.000 0.419 69 L N 2.710 123.941 121.223 0.014 0.000 2.349 69 L HA 0.399 4.740 4.340 0.002 0.000 0.278 69 L C -0.967 175.928 176.870 0.042 0.000 0.996 69 L CA -0.438 54.410 54.840 0.014 0.000 0.825 69 L CB 1.665 43.718 42.059 -0.011 0.000 1.243 69 L HN 0.507 nan 8.230 nan 0.000 0.412 70 E N 5.117 125.345 120.200 0.047 0.000 2.158 70 E HA 0.551 4.902 4.350 0.002 0.000 0.271 70 E C -1.151 175.494 176.600 0.075 0.000 0.911 70 E CA -0.641 55.804 56.400 0.075 0.000 0.767 70 E CB 0.932 30.668 29.700 0.060 0.000 1.120 70 E HN 0.602 nan 8.360 nan 0.000 0.405 71 R N 4.403 124.974 120.500 0.119 0.000 2.521 71 R HA 0.297 4.638 4.340 0.002 0.000 0.295 71 R C -0.592 175.802 176.300 0.157 0.000 1.183 71 R CA -0.767 55.401 56.100 0.113 0.000 0.957 71 R CB 1.393 31.753 30.300 0.099 0.000 1.171 71 R HN 0.489 nan 8.270 nan 0.000 0.494 72 R N 2.886 123.443 120.500 0.095 0.000 2.566 72 R HA -0.028 4.313 4.340 0.002 0.000 0.273 72 R C -1.329 175.007 176.300 0.060 0.000 0.981 72 R CA -0.480 55.656 56.100 0.060 0.000 1.091 72 R CB 0.395 30.711 30.300 0.026 0.000 0.924 72 R HN 0.375 nan 8.270 nan 0.000 0.411 73 P HA -0.015 nan 4.420 nan 0.000 0.256 73 P C -0.920 176.258 177.300 -0.204 0.000 1.384 73 P CA 0.170 63.173 63.100 -0.162 0.000 0.879 73 P CB 0.277 31.810 31.700 -0.277 0.000 1.403 74 W N 0.612 121.930 121.300 0.030 0.000 2.551 74 W HA 0.488 5.149 4.660 0.001 0.000 0.330 74 W C -0.297 176.232 176.519 0.016 0.000 1.063 74 W CA -1.010 56.351 57.345 0.026 0.000 1.222 74 W CB 1.437 30.918 29.460 0.034 0.000 1.349 74 W HN -0.218 nan 8.180 nan 0.000 0.536 75 L N 3.654 125.060 121.223 0.304 0.000 2.343 75 L HA 0.802 5.143 4.340 0.002 0.000 0.278 75 L C -0.559 176.423 176.870 0.187 0.000 0.996 75 L CA -0.800 54.149 54.840 0.181 0.000 0.831 75 L CB 0.743 42.867 42.059 0.108 0.000 1.232 75 L HN 0.439 nan 8.230 nan 0.000 0.413 76 A N 6.367 129.263 122.820 0.126 0.000 2.304 76 A HA 0.826 5.147 4.320 0.002 0.000 0.323 76 A C -0.746 176.875 177.584 0.061 0.000 1.195 76 A CA -0.398 51.688 52.037 0.081 0.000 0.826 76 A CB 0.503 19.511 19.000 0.012 0.000 1.184 76 A HN 0.690 nan 8.150 nan 0.000 0.496 77 I N 3.245 123.863 120.570 0.080 0.000 2.448 77 I HA 0.272 4.443 4.170 0.002 0.000 0.281 77 I C -0.612 175.564 176.117 0.099 0.000 1.027 77 I CA -0.240 61.106 61.300 0.077 0.000 1.111 77 I CB 1.588 39.642 38.000 0.091 0.000 1.236 77 I HN 0.643 nan 8.210 nan 0.000 0.452 78 L N 7.566 128.817 121.223 0.047 0.000 2.276 78 L HA 0.497 4.838 4.340 0.002 0.000 0.286 78 L C -0.526 176.388 176.870 0.072 0.000 1.061 78 L CA -0.017 54.849 54.840 0.042 0.000 0.807 78 L CB 0.649 42.583 42.059 -0.208 0.000 1.177 78 L HN 0.655 nan 8.230 nan 0.000 0.429 79 N N 3.823 122.617 118.700 0.156 0.000 2.352 79 N HA 0.703 5.444 4.740 0.002 0.000 0.291 79 N C -0.807 174.817 175.510 0.191 0.000 1.040 79 N CA 0.012 53.154 53.050 0.152 0.000 0.864 79 N CB 2.240 40.825 38.487 0.162 0.000 1.440 79 N HN 0.850 nan 8.380 nan 0.000 0.483 80 G N 1.934 110.844 108.800 0.182 0.000 2.510 80 G HA2 0.393 4.354 3.960 0.002 0.000 0.277 80 G HA3 0.393 4.354 3.960 0.002 0.000 0.277 80 G C -1.960 173.080 174.900 0.234 0.000 1.223 80 G CA -0.348 44.886 45.100 0.224 0.000 0.887 80 G HN 0.680 nan 8.290 nan 0.000 0.485 81 D N -2.849 117.724 120.400 0.288 0.000 2.946 81 D HA 0.253 4.894 4.640 0.002 0.000 0.337 81 D C 1.087 177.493 176.300 0.178 0.000 1.332 81 D CA 0.018 54.137 54.000 0.198 0.000 0.935 81 D CB 0.143 41.055 40.800 0.187 0.000 1.440 81 D HN 0.612 nan 8.370 nan 0.000 0.540 82 Q N -1.048 118.674 119.800 -0.131 0.000 2.437 82 Q HA -0.105 4.236 4.340 0.002 0.000 0.210 82 Q C 0.469 176.347 176.000 -0.202 0.000 0.972 82 Q CA 1.328 56.980 55.803 -0.251 0.000 0.903 82 Q CB -0.473 27.986 28.738 -0.465 0.000 0.967 82 Q HN 0.556 nan 8.270 nan 0.000 0.486 83 Y N 0.222 120.633 120.300 0.184 0.000 2.497 83 Y HA 0.469 5.020 4.550 0.002 0.000 0.265 83 Y C 1.147 177.139 175.900 0.152 0.000 1.111 83 Y CA 0.169 58.355 58.100 0.143 0.000 1.288 83 Y CB 1.004 39.522 38.460 0.097 0.000 1.082 83 Y HN 0.262 nan 8.280 nan 0.000 0.536 84 G N -1.133 107.857 108.800 0.317 0.000 2.324 84 G HA2 0.338 4.299 3.960 0.002 0.000 0.293 84 G HA3 0.338 4.299 3.960 0.002 0.000 0.293 84 G C -2.170 172.826 174.900 0.160 0.000 1.297 84 G CA -0.785 44.415 45.100 0.167 0.000 0.853 84 G HN 0.131 nan 8.290 nan 0.000 0.535 85 W N 0.396 121.581 121.300 -0.191 0.000 3.296 85 W HA 0.644 5.305 4.660 0.001 0.000 0.314 85 W C -1.071 175.348 176.519 -0.166 0.000 1.238 85 W CA -1.099 56.108 57.345 -0.230 0.000 1.193 85 W CB 0.786 29.927 29.460 -0.532 0.000 1.383 85 W HN 0.952 nan 8.180 nan 0.000 0.545 86 N N 1.179 119.948 118.700 0.115 0.000 2.471 86 N HA 0.774 5.515 4.740 0.002 0.000 0.288 86 N C -1.871 173.734 175.510 0.158 0.000 1.220 86 N CA -0.819 52.207 53.050 -0.040 0.000 0.893 86 N CB 2.135 40.630 38.487 0.015 0.000 1.256 86 N HN 0.466 nan 8.380 nan 0.000 0.534 87 L N -0.647 120.581 121.223 0.009 0.000 2.438 87 L HA 0.525 4.866 4.340 0.002 0.000 0.270 87 L C -0.980 175.963 176.870 0.123 0.000 0.972 87 L CA -0.547 54.408 54.840 0.190 0.000 0.831 87 L CB 1.607 43.864 42.059 0.330 0.000 1.273 87 L HN 0.787 nan 8.230 nan 0.000 0.405 88 R N 4.956 125.574 120.500 0.197 0.000 2.494 88 R HA 0.786 5.127 4.340 0.002 0.000 0.305 88 R C -1.800 174.572 176.300 0.120 0.000 0.959 88 R CA -0.646 55.575 56.100 0.201 0.000 0.864 88 R CB 1.166 31.613 30.300 0.244 0.000 1.159 88 R HN 0.752 nan 8.270 nan 0.000 0.446 89 L N 5.982 127.243 121.223 0.063 0.000 2.362 89 L HA 0.540 4.881 4.340 0.002 0.000 0.275 89 L C -0.550 176.410 176.870 0.149 0.000 0.998 89 L CA -0.772 54.151 54.840 0.138 0.000 0.820 89 L CB 2.184 44.326 42.059 0.138 0.000 1.270 89 L HN 0.544 nan 8.230 nan 0.000 0.415 90 I N 4.463 125.155 120.570 0.203 0.000 2.382 90 I HA 0.267 4.438 4.170 0.002 0.000 0.285 90 I C -0.853 175.320 176.117 0.094 0.000 1.007 90 I CA -0.627 60.734 61.300 0.102 0.000 1.142 90 I CB 1.983 40.017 38.000 0.057 0.000 1.289 90 I HN 0.326 nan 8.210 nan 0.000 0.453 91 L N 6.556 127.734 121.223 -0.075 0.000 2.262 91 L HA 0.429 4.770 4.340 0.002 0.000 0.288 91 L C 0.103 176.825 176.870 -0.247 0.000 1.035 91 L CA 0.293 54.904 54.840 -0.382 0.000 0.820 91 L CB 1.192 42.889 42.059 -0.604 0.000 1.204 91 L HN 0.462 nan 8.230 nan 0.000 0.424 92 S N 3.616 119.186 115.700 -0.216 0.000 2.565 92 S HA 0.643 5.114 4.470 0.002 0.000 0.276 92 S C 0.325 174.842 174.600 -0.139 0.000 1.326 92 S CA -0.260 57.859 58.200 -0.134 0.000 1.045 92 S CB 0.971 64.116 63.200 -0.092 0.000 0.918 92 S HN 0.919 nan 8.310 nan 0.000 0.505 93 A N 2.092 124.855 122.820 -0.095 0.000 2.498 93 A HA 0.400 4.721 4.320 0.002 0.000 0.239 93 A C 1.017 178.566 177.584 -0.060 0.000 1.068 93 A CA -0.010 51.984 52.037 -0.072 0.000 0.766 93 A CB 0.035 19.002 19.000 -0.055 0.000 1.003 93 A HN 1.035 nan 8.150 nan 0.000 0.497 94 S N 0.538 116.215 115.700 -0.039 0.000 2.893 94 S HA 0.561 5.032 4.470 0.002 0.000 0.258 94 S C 0.531 175.123 174.600 -0.014 0.000 1.034 94 S CA 0.462 58.646 58.200 -0.028 0.000 1.167 94 S CB -0.244 62.938 63.200 -0.030 0.000 1.137 94 S HN 2.179 nan 8.310 nan 0.000 0.650 95 G N 0.948 109.736 108.800 -0.020 0.000 2.348 95 G HA2 0.395 4.356 3.960 0.002 0.000 0.296 95 G HA3 0.395 4.356 3.960 0.002 0.000 0.296 95 G C -0.252 174.583 174.900 -0.109 0.000 1.258 95 G CA -0.181 44.891 45.100 -0.048 0.000 0.868 95 G HN 0.237 nan 8.290 nan 0.000 0.488 96 L N -0.674 120.402 121.223 -0.244 0.000 2.131 96 L HA 0.285 4.626 4.340 0.002 0.000 0.210 96 L C 1.975 178.535 176.870 -0.516 0.000 1.092 96 L CA 2.263 56.809 54.840 -0.489 0.000 0.759 96 L CB -0.604 40.950 42.059 -0.842 0.000 0.903 96 L HN 0.457 nan 8.230 nan 0.000 0.435 97 F N -2.269 117.732 119.950 0.086 0.000 2.712 97 F HA 0.274 4.802 4.527 0.001 0.000 0.297 97 F C 0.736 176.631 175.800 0.159 0.000 1.114 97 F CA -0.627 57.459 58.000 0.143 0.000 1.305 97 F CB -0.555 38.593 39.000 0.248 0.000 1.086 97 F HN -0.039 nan 8.300 nan 0.000 0.599 98 N N 2.307 121.180 118.700 0.288 0.000 2.807 98 N HA 0.101 4.842 4.740 0.002 0.000 0.259 98 N C 0.129 175.665 175.510 0.044 0.000 1.149 98 N CA -0.290 52.881 53.050 0.203 0.000 1.042 98 N CB 0.002 38.600 38.487 0.185 0.000 1.367 98 N HN 0.242 nan 8.380 nan 0.000 0.516 99 R N -0.154 120.345 120.500 -0.003 0.000 2.734 99 R HA 0.346 4.687 4.340 0.002 0.000 0.266 99 R C 0.472 176.727 176.300 -0.074 0.000 1.044 99 R CA -0.503 55.571 56.100 -0.043 0.000 1.128 99 R CB 0.326 30.594 30.300 -0.054 0.000 1.010 99 R HN 0.246 nan 8.270 nan 0.000 0.461 100 G N -0.059 108.694 108.800 -0.078 0.000 2.539 100 G HA2 0.506 4.467 3.960 0.002 0.000 0.258 100 G HA3 0.506 4.467 3.960 0.002 0.000 0.258 100 G C -1.009 173.831 174.900 -0.100 0.000 1.202 100 G CA -0.232 44.808 45.100 -0.100 0.000 0.851 100 G HN 0.869 nan 8.290 nan 0.000 0.556 101 A N 0.781 123.530 122.820 -0.118 0.000 2.610 101 A HA 0.788 5.109 4.320 0.002 0.000 0.291 101 A C -1.021 176.491 177.584 -0.120 0.000 1.086 101 A CA -0.774 51.193 52.037 -0.117 0.000 0.677 101 A CB 1.487 20.418 19.000 -0.115 0.000 1.278 101 A HN 0.622 nan 8.150 nan 0.000 0.414 102 E N 0.011 120.118 120.200 -0.156 0.000 2.263 102 E HA 0.551 4.902 4.350 0.002 0.000 0.268 102 E C -1.019 175.381 176.600 -0.334 0.000 0.884 102 E CA -0.845 55.456 56.400 -0.165 0.000 0.766 102 E CB 2.470 32.100 29.700 -0.116 0.000 1.196 102 E HN 1.050 nan 8.360 nan 0.000 0.416 103 V N 0.075 119.727 119.914 -0.437 0.000 3.078 103 V HA 0.699 4.820 4.120 0.002 0.000 0.311 103 V C -1.503 174.282 176.094 -0.516 0.000 1.138 103 V CA -0.877 60.877 62.300 -0.911 0.000 1.007 103 V CB 1.830 32.564 31.823 -1.815 0.000 1.045 103 V HN 0.752 nan 8.190 nan 0.000 0.432 104 Y N 1.992 121.914 120.300 -0.630 0.000 2.470 104 Y HA 0.736 5.287 4.550 0.002 0.000 0.341 104 Y C -1.737 174.203 175.900 0.066 0.000 1.021 104 Y CA -0.993 57.003 58.100 -0.174 0.000 1.025 104 Y CB 2.105 40.524 38.460 -0.067 0.000 1.266 104 Y HN 0.846 nan 8.280 nan 0.000 0.448 105 W N 8.186 129.285 121.300 -0.335 0.000 2.587 105 W HA 0.391 5.052 4.660 0.001 0.000 0.324 105 W C -2.568 173.425 176.519 -0.877 0.000 1.040 105 W CA -2.214 54.927 57.345 -0.340 0.000 1.222 105 W CB 1.861 31.213 29.460 -0.180 0.000 1.381 105 W HN 0.429 nan 8.180 nan 0.000 0.483 106 P HA 0.254 nan 4.420 nan 0.000 0.279 106 P C 0.875 177.941 177.300 -0.389 0.000 1.276 106 P CA -0.069 62.815 63.100 -0.359 0.000 0.801 106 P CB 1.525 33.183 31.700 -0.070 0.000 1.127 107 R N -0.057 120.316 120.500 -0.212 0.000 2.133 107 R HA -0.212 4.129 4.340 0.002 0.000 0.247 107 R C 2.183 178.319 176.300 -0.274 0.000 1.151 107 R CA 2.382 58.338 56.100 -0.239 0.000 0.971 107 R CB -1.123 29.159 30.300 -0.030 0.000 0.866 107 R HN 0.739 nan 8.270 nan 0.000 0.447 108 H N -2.167 116.824 119.070 -0.132 0.000 2.556 108 H HA 0.124 4.681 4.556 0.002 0.000 0.268 108 H C 1.274 176.516 175.328 -0.142 0.000 0.996 108 H CA 0.355 56.337 56.048 -0.109 0.000 1.157 108 H CB 0.283 30.026 29.762 -0.032 0.000 1.355 108 H HN -0.061 nan 8.280 nan 0.000 0.597 109 V N 0.106 119.739 119.914 -0.469 0.000 3.484 109 V HA -0.107 4.014 4.120 0.002 0.000 0.252 109 V C 2.363 178.041 176.094 -0.695 0.000 1.282 109 V CA 1.072 63.092 62.300 -0.468 0.000 1.104 109 V CB 0.500 32.087 31.823 -0.394 0.000 0.868 109 V HN 0.712 nan 8.190 nan 0.000 0.457 110 T N -0.783 113.322 114.554 -0.749 0.000 2.720 110 T HA -0.248 4.103 4.350 0.002 0.000 0.268 110 T C 1.692 175.876 174.700 -0.861 0.000 1.037 110 T CA 2.003 63.529 62.100 -0.956 0.000 1.144 110 T CB -0.451 67.542 68.868 -1.458 0.000 0.864 110 T HN 0.347 nan 8.240 nan 0.000 0.444 111 N N 2.128 120.407 118.700 -0.701 0.000 2.120 111 N HA -0.052 4.689 4.740 0.002 0.000 0.188 111 N C 1.868 177.106 175.510 -0.454 0.000 1.024 111 N CA 1.155 53.946 53.050 -0.432 0.000 0.852 111 N CB -0.594 37.731 38.487 -0.270 0.000 1.003 111 N HN 0.482 nan 8.380 nan 0.000 0.424 112 N N 0.391 118.737 118.700 -0.590 0.000 2.142 112 N HA -0.071 4.670 4.740 0.002 0.000 0.186 112 N C 1.849 176.630 175.510 -1.215 0.000 1.023 112 N CA 0.586 53.184 53.050 -0.753 0.000 0.852 112 N CB -0.427 37.632 38.487 -0.712 0.000 0.998 112 N HN 0.049 nan 8.380 nan 0.000 0.424 113 V N 1.103 120.194 119.914 -1.371 0.000 2.295 113 V HA -0.155 3.966 4.120 0.002 0.000 0.246 113 V C 2.491 178.170 176.094 -0.693 0.000 1.049 113 V CA 1.143 62.671 62.300 -1.287 0.000 1.024 113 V CB -0.500 30.437 31.823 -1.476 0.000 0.648 113 V HN 0.044 nan 8.190 nan 0.000 0.447 114 V N 0.656 120.272 119.914 -0.497 0.000 2.343 114 V HA -0.238 3.883 4.120 0.002 0.000 0.247 114 V C 2.329 178.304 176.094 -0.198 0.000 1.051 114 V CA 2.088 64.245 62.300 -0.238 0.000 1.036 114 V CB -0.892 30.890 31.823 -0.067 0.000 0.654 114 V HN 0.558 nan 8.190 nan 0.000 0.451 115 N N 0.377 118.932 118.700 -0.241 0.000 2.120 115 N HA -0.019 4.722 4.740 0.002 0.000 0.188 115 N C 1.049 176.488 175.510 -0.120 0.000 1.024 115 N CA 1.155 54.112 53.050 -0.155 0.000 0.852 115 N CB -0.498 37.900 38.487 -0.148 0.000 1.003 115 N HN 0.530 nan 8.380 nan 0.000 0.424 119 S N 0.000 115.711 115.700 0.018 0.000 2.498 119 S HA 0.000 4.471 4.470 0.002 0.000 0.327 119 S CA 0.000 58.220 58.200 0.033 0.000 1.107 119 S CB 0.000 63.221 63.200 0.036 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517