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 2de6_1_E DATA FIRST_RESID 3 DATA SEQUENCE QIWLKVCAAS DMQPGTIRRV NRVGAAPLAV YRVGDQFYAT EDTCTHGIAS DATA SEQUENCE LSEGTLDGDV IECPFHGGAF NVCTGMPASS PCTVPLGVFE VEVKEGEVYV DATA SEQUENCE AGEKKL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 4 I N 0.236 120.767 120.570 -0.065 0.000 2.127 4 I HA -0.171 4.000 4.170 0.002 0.000 0.241 4 I C 0.500 176.379 176.117 -0.396 0.000 1.075 4 I CA 1.854 63.004 61.300 -0.250 0.000 1.334 4 I CB -0.003 37.850 38.000 -0.245 0.000 1.040 4 I HN 0.138 nan 8.210 nan 0.000 0.405 5 W N 0.187 121.515 121.300 0.048 0.000 2.411 5 W HA 0.562 5.223 4.660 0.002 0.000 0.317 5 W C -0.845 175.773 176.519 0.165 0.000 1.030 5 W CA -0.835 56.565 57.345 0.091 0.000 1.239 5 W CB 1.112 30.569 29.460 -0.006 0.000 1.304 5 W HN -0.246 nan 8.180 nan 0.000 0.437 6 L N 4.433 125.882 121.223 0.377 0.000 2.275 6 L HA 0.346 4.688 4.340 0.002 0.000 0.288 6 L C 0.361 177.357 176.870 0.210 0.000 1.046 6 L CA -0.735 54.247 54.840 0.236 0.000 0.805 6 L CB 0.766 42.890 42.059 0.107 0.000 1.193 6 L HN 0.272 nan 8.230 nan 0.000 0.426 7 K N 3.447 123.910 120.400 0.105 0.000 2.383 7 K HA 0.185 4.507 4.320 0.002 0.000 0.286 7 K C 0.184 176.668 176.600 -0.193 0.000 1.051 7 K CA -0.180 55.969 56.287 -0.229 0.000 0.974 7 K CB 0.835 33.233 32.500 -0.170 0.000 0.968 7 K HN 0.606 nan 8.250 nan 0.000 0.475 8 V N 3.981 123.734 119.914 -0.269 0.000 2.484 8 V HA 0.014 4.136 4.120 0.002 0.000 0.236 8 V C 0.581 176.572 176.094 -0.171 0.000 1.062 8 V CA 0.899 63.095 62.300 -0.172 0.000 1.081 8 V CB -0.055 31.682 31.823 -0.143 0.000 0.751 8 V HN 1.104 nan 8.190 nan 0.000 0.484 9 C N -1.645 117.521 119.300 -0.223 0.000 3.167 9 C HA 0.784 5.246 4.460 0.002 0.000 0.348 9 C C -0.183 174.687 174.990 -0.199 0.000 1.394 9 C CA -1.067 57.850 59.018 -0.168 0.000 1.204 9 C CB 0.791 28.472 27.740 -0.097 0.000 1.467 9 C HN 0.683 nan 8.230 nan 0.000 0.446 10 A N 0.652 123.393 122.820 -0.132 0.000 2.388 10 A HA 0.651 4.972 4.320 0.002 0.000 0.257 10 A C 1.416 178.940 177.584 -0.099 0.000 1.095 10 A CA 0.466 52.432 52.037 -0.119 0.000 0.791 10 A CB 0.215 19.175 19.000 -0.068 0.000 1.029 10 A HN 2.526 nan 8.150 nan 0.000 0.489 11 A N 1.906 124.651 122.820 -0.125 0.000 1.948 11 A HA -0.120 4.201 4.320 0.002 0.000 0.220 11 A C 2.415 180.062 177.584 0.106 0.000 1.177 11 A CA 2.378 54.384 52.037 -0.051 0.000 0.636 11 A CB -0.865 18.100 19.000 -0.058 0.000 0.815 11 A HN 1.323 nan 8.150 nan 0.000 0.449 12 S N -0.177 115.547 115.700 0.040 0.000 2.442 12 S HA -0.158 4.313 4.470 0.002 0.000 0.236 12 S C 1.239 175.865 174.600 0.042 0.000 1.007 12 S CA 1.446 59.673 58.200 0.044 0.000 0.965 12 S CB -0.576 62.634 63.200 0.016 0.000 0.773 12 S HN 0.585 nan 8.310 nan 0.000 0.504 13 D N 0.708 121.127 120.400 0.032 0.000 2.371 13 D HA 0.088 4.729 4.640 0.002 0.000 0.221 13 D C 0.222 176.551 176.300 0.049 0.000 0.986 13 D CA 0.635 54.650 54.000 0.025 0.000 0.899 13 D CB 0.040 40.840 40.800 -0.001 0.000 0.902 13 D HN 0.479 nan 8.370 nan 0.000 0.530 14 M N 1.028 120.686 119.600 0.097 0.000 2.243 14 M HA 0.174 4.655 4.480 0.002 0.000 0.324 14 M C -0.210 176.129 176.300 0.064 0.000 1.031 14 M CA -0.689 54.673 55.300 0.103 0.000 0.949 14 M CB 2.572 35.296 32.600 0.206 0.000 1.615 14 M HN -0.346 nan 8.290 nan 0.000 0.430 15 Q N 2.714 122.530 119.800 0.026 0.000 2.260 15 Q HA 0.438 4.779 4.340 0.002 0.000 0.242 15 Q C -2.308 173.676 176.000 -0.025 0.000 0.932 15 Q CA -1.727 54.079 55.803 0.005 0.000 0.891 15 Q CB 0.584 29.326 28.738 0.007 0.000 1.222 15 Q HN 0.309 nan 8.270 nan 0.000 0.453 16 P HA 0.015 nan 4.420 nan 0.000 0.265 16 P C 0.276 177.557 177.300 -0.031 0.000 1.193 16 P CA 0.918 63.980 63.100 -0.063 0.000 0.765 16 P CB 0.363 32.036 31.700 -0.045 0.000 0.823 17 G N 1.245 110.029 108.800 -0.026 0.000 2.137 17 G HA2 -0.181 3.780 3.960 0.002 0.000 0.237 17 G HA3 -0.181 3.780 3.960 0.002 0.000 0.237 17 G C 0.239 175.159 174.900 0.033 0.000 1.002 17 G CA 0.264 45.372 45.100 0.013 0.000 0.702 17 G HN 0.779 nan 8.290 nan 0.000 0.515 18 T N -1.722 112.846 114.554 0.024 0.000 2.949 18 T HA 0.830 5.182 4.350 0.002 0.000 0.287 18 T C -0.057 174.670 174.700 0.046 0.000 1.034 18 T CA -0.897 61.222 62.100 0.032 0.000 1.018 18 T CB 2.677 71.554 68.868 0.015 0.000 1.135 18 T HN 0.642 nan 8.240 nan 0.000 0.532 19 I N 0.207 120.784 120.570 0.012 0.000 2.582 19 I HA 0.580 4.751 4.170 0.002 0.000 0.292 19 I C -0.224 175.835 176.117 -0.095 0.000 1.066 19 I CA -1.006 60.250 61.300 -0.073 0.000 1.053 19 I CB 2.439 40.393 38.000 -0.076 0.000 1.241 19 I HN 0.580 nan 8.210 nan 0.000 0.421 20 R N 4.663 125.075 120.500 -0.147 0.000 2.561 20 R HA 0.517 4.859 4.340 0.002 0.000 0.297 20 R C -0.929 175.280 176.300 -0.153 0.000 0.969 20 R CA -0.814 55.222 56.100 -0.107 0.000 0.879 20 R CB 2.098 32.365 30.300 -0.056 0.000 1.178 20 R HN 0.675 nan 8.270 nan 0.000 0.445 21 R N 3.292 123.719 120.500 -0.122 0.000 2.308 21 R HA 0.328 4.670 4.340 0.002 0.000 0.305 21 R C -1.243 174.990 176.300 -0.111 0.000 1.053 21 R CA -0.368 55.654 56.100 -0.129 0.000 0.957 21 R CB 1.226 31.465 30.300 -0.102 0.000 1.022 21 R HN 0.311 nan 8.270 nan 0.000 0.461 22 V N 5.719 125.556 119.914 -0.127 0.000 2.326 22 V HA 0.218 4.339 4.120 0.002 0.000 0.281 22 V C -0.411 175.619 176.094 -0.106 0.000 1.015 22 V CA -1.015 61.219 62.300 -0.110 0.000 0.823 22 V CB 1.111 32.862 31.823 -0.120 0.000 1.009 22 V HN 0.801 nan 8.190 nan 0.000 0.436 23 N N 4.689 123.342 118.700 -0.079 0.000 2.525 23 N HA 0.492 5.234 4.740 0.002 0.000 0.271 23 N C -0.226 175.248 175.510 -0.059 0.000 1.194 23 N CA -0.213 52.796 53.050 -0.068 0.000 0.964 23 N CB 1.359 39.816 38.487 -0.051 0.000 1.126 23 N HN 0.562 nan 8.380 nan 0.000 0.452 24 R N 0.331 120.799 120.500 -0.054 0.000 2.538 24 R HA 0.269 4.611 4.340 0.002 0.000 0.292 24 R C -0.836 175.447 176.300 -0.028 0.000 1.008 24 R CA -0.808 55.268 56.100 -0.040 0.000 0.896 24 R CB 2.164 32.435 30.300 -0.048 0.000 1.187 24 R HN 0.270 nan 8.270 nan 0.000 0.440 25 V N 3.368 123.271 119.914 -0.019 0.000 2.493 25 V HA 0.242 4.364 4.120 0.002 0.000 0.292 25 V C 1.143 177.231 176.094 -0.010 0.000 1.016 25 V CA 2.107 64.399 62.300 -0.013 0.000 1.097 25 V CB 0.389 32.206 31.823 -0.009 0.000 0.947 25 V HN 1.054 nan 8.190 nan 0.000 0.479 26 G N 3.920 112.714 108.800 -0.009 0.000 2.184 26 G HA2 -0.043 3.918 3.960 0.002 0.000 0.264 26 G HA3 -0.043 3.918 3.960 0.002 0.000 0.264 26 G C 0.299 175.196 174.900 -0.005 0.000 0.975 26 G CA 0.225 45.322 45.100 -0.006 0.000 0.642 26 G HN 2.071 nan 8.290 nan 0.000 0.536 27 A N -0.908 121.905 122.820 -0.010 0.000 2.532 27 A HA 1.045 5.366 4.320 0.002 0.000 0.290 27 A C 0.242 177.812 177.584 -0.023 0.000 1.143 27 A CA 0.453 52.485 52.037 -0.009 0.000 0.728 27 A CB 1.061 20.058 19.000 -0.005 0.000 1.317 27 A HN 2.017 nan 8.150 nan 0.000 0.414 28 A N 1.665 124.473 122.820 -0.021 0.000 2.388 28 A HA 0.651 4.973 4.320 0.002 0.000 0.257 28 A C -2.157 175.379 177.584 -0.080 0.000 1.095 28 A CA -1.232 50.782 52.037 -0.039 0.000 0.791 28 A CB -0.489 18.498 19.000 -0.022 0.000 1.029 28 A HN 0.599 nan 8.150 nan 0.000 0.489 29 P HA 0.284 nan 4.420 nan 0.000 0.269 29 P C -0.752 176.435 177.300 -0.188 0.000 1.215 29 P CA 0.152 63.177 63.100 -0.126 0.000 0.780 29 P CB 0.631 32.270 31.700 -0.101 0.000 0.898 30 L N 0.680 121.759 121.223 -0.239 0.000 2.304 30 L HA 0.779 5.121 4.340 0.002 0.000 0.268 30 L C 0.295 177.015 176.870 -0.250 0.000 1.010 30 L CA -1.210 53.434 54.840 -0.326 0.000 0.813 30 L CB 1.743 43.520 42.059 -0.471 0.000 1.315 30 L HN 0.370 nan 8.230 nan 0.000 0.445 31 A N 1.044 123.705 122.820 -0.264 0.000 2.343 31 A HA 0.714 5.035 4.320 0.002 0.000 0.308 31 A C -1.049 176.253 177.584 -0.470 0.000 1.092 31 A CA -0.443 51.364 52.037 -0.383 0.000 0.751 31 A CB 1.518 20.256 19.000 -0.438 0.000 1.203 31 A HN 0.331 nan 8.150 nan 0.000 0.452 32 V N 3.390 123.059 119.914 -0.408 0.000 2.398 32 V HA 0.447 4.568 4.120 0.002 0.000 0.286 32 V C -1.113 174.834 176.094 -0.245 0.000 1.026 32 V CA -0.312 61.879 62.300 -0.181 0.000 0.868 32 V CB 0.670 32.493 31.823 -0.000 0.000 0.982 32 V HN 0.750 nan 8.190 nan 0.000 0.443 33 Y N 3.153 123.540 120.300 0.146 0.000 2.409 33 Y HA 0.675 5.226 4.550 0.002 0.000 0.339 33 Y C 0.305 176.211 175.900 0.011 0.000 1.033 33 Y CA -1.071 57.087 58.100 0.097 0.000 1.094 33 Y CB 1.344 39.878 38.460 0.124 0.000 1.210 33 Y HN 0.520 nan 8.280 nan 0.000 0.456 34 R N 1.962 122.469 120.500 0.012 0.000 2.288 34 R HA 0.664 5.006 4.340 0.002 0.000 0.326 34 R C -2.075 174.128 176.300 -0.161 0.000 0.959 34 R CA -0.476 55.396 56.100 -0.380 0.000 0.834 34 R CB 0.651 30.605 30.300 -0.577 0.000 1.157 34 R HN 0.634 nan 8.270 nan 0.000 0.470 35 V N 6.210 126.064 119.914 -0.100 0.000 2.294 35 V HA 0.434 4.556 4.120 0.002 0.000 0.272 35 V C 1.117 177.182 176.094 -0.048 0.000 1.027 35 V CA 0.472 62.781 62.300 0.016 0.000 0.823 35 V CB 0.382 32.319 31.823 0.191 0.000 1.030 35 V HN 1.149 nan 8.190 nan 0.000 0.457 36 G N 5.487 114.248 108.800 -0.066 0.000 2.557 36 G HA2 -0.300 3.662 3.960 0.002 0.000 0.292 36 G HA3 -0.300 3.662 3.960 0.002 0.000 0.292 36 G C 0.291 175.120 174.900 -0.119 0.000 1.162 36 G CA 0.698 45.763 45.100 -0.060 0.000 0.964 36 G HN 0.635 nan 8.290 nan 0.000 0.541 37 D N 1.514 121.859 120.400 -0.092 0.000 2.431 37 D HA 0.313 4.954 4.640 0.002 0.000 0.213 37 D C 0.728 176.968 176.300 -0.100 0.000 1.130 37 D CA 0.199 54.150 54.000 -0.081 0.000 0.834 37 D CB 0.423 41.224 40.800 0.001 0.000 0.985 37 D HN 0.313 nan 8.370 nan 0.000 0.504 38 Q N -0.107 119.575 119.800 -0.198 0.000 2.226 38 Q HA 0.461 4.802 4.340 0.002 0.000 0.256 38 Q C -0.705 174.989 176.000 -0.511 0.000 0.962 38 Q CA -0.407 55.259 55.803 -0.228 0.000 0.887 38 Q CB 1.675 30.287 28.738 -0.209 0.000 1.282 38 Q HN 0.025 nan 8.270 nan 0.000 0.449 39 F N 0.841 120.537 119.950 -0.424 0.000 2.532 39 F HA 0.510 5.038 4.527 0.002 0.000 0.321 39 F C -0.649 174.844 175.800 -0.512 0.000 1.089 39 F CA -0.635 57.183 58.000 -0.303 0.000 0.926 39 F CB 1.311 40.243 39.000 -0.113 0.000 1.168 39 F HN 0.345 nan 8.300 nan 0.000 0.459 40 Y N 0.654 121.152 120.300 0.329 0.000 2.609 40 Y HA 0.829 5.381 4.550 0.002 0.000 0.342 40 Y C -0.421 175.716 175.900 0.395 0.000 1.058 40 Y CA -1.604 56.678 58.100 0.304 0.000 1.055 40 Y CB 2.072 40.655 38.460 0.205 0.000 1.292 40 Y HN 0.686 nan 8.280 nan 0.000 0.476 41 A N 0.639 123.783 122.820 0.540 0.000 2.574 41 A HA 0.846 5.167 4.320 0.002 0.000 0.297 41 A C -0.724 177.124 177.584 0.440 0.000 1.062 41 A CA -0.210 52.081 52.037 0.423 0.000 0.686 41 A CB 1.483 20.638 19.000 0.259 0.000 1.285 41 A HN 0.880 nan 8.150 nan 0.000 0.403 42 T N -1.316 113.451 114.554 0.354 0.000 2.696 42 T HA 0.682 5.033 4.350 0.002 0.000 0.291 42 T C -0.504 174.226 174.700 0.051 0.000 1.095 42 T CA -0.766 61.518 62.100 0.307 0.000 1.026 42 T CB 0.779 69.786 68.868 0.233 0.000 1.390 42 T HN 0.662 nan 8.240 nan 0.000 0.513 43 E N 0.269 120.511 120.200 0.069 0.000 2.404 43 E HA 0.187 4.538 4.350 0.002 0.000 0.261 43 E C 0.126 176.672 176.600 -0.090 0.000 1.074 43 E CA -0.227 56.134 56.400 -0.064 0.000 0.917 43 E CB 0.683 30.390 29.700 0.012 0.000 0.965 43 E HN 0.801 nan 8.360 nan 0.000 0.433 44 D N 0.604 120.930 120.400 -0.124 0.000 2.249 44 D HA -0.053 4.588 4.640 0.002 0.000 0.205 44 D C -0.197 176.047 176.300 -0.094 0.000 0.962 44 D CA 0.574 54.507 54.000 -0.111 0.000 0.860 44 D CB 0.362 41.085 40.800 -0.129 0.000 0.955 44 D HN 0.256 nan 8.370 nan 0.000 0.505 45 T N 0.671 115.170 114.554 -0.091 0.000 2.794 45 T HA 0.109 4.461 4.350 0.002 0.000 0.296 45 T C 0.052 174.705 174.700 -0.079 0.000 0.949 45 T CA -0.561 61.489 62.100 -0.084 0.000 1.101 45 T CB 0.847 69.677 68.868 -0.062 0.000 0.905 45 T HN 0.183 nan 8.240 nan 0.000 0.516 46 C N 4.868 124.137 119.300 -0.051 0.000 2.634 46 C HA 0.121 4.583 4.460 0.002 0.000 0.418 46 C C 2.387 177.437 174.990 0.101 0.000 1.373 46 C CA 0.365 59.413 59.018 0.050 0.000 1.756 46 C CB -0.711 27.122 27.740 0.154 0.000 2.589 46 C HN 1.096 nan 8.230 nan 0.000 0.602 47 T N 1.182 115.835 114.554 0.165 0.000 3.051 47 T HA -0.159 4.192 4.350 0.002 0.000 0.269 47 T C 1.540 176.388 174.700 0.247 0.000 1.127 47 T CA 1.716 63.927 62.100 0.186 0.000 1.107 47 T CB -0.563 68.435 68.868 0.217 0.000 0.898 47 T HN 0.933 nan 8.240 nan 0.000 0.517 48 H N 0.574 119.775 119.070 0.219 0.000 2.553 48 H HA 0.375 4.933 4.556 0.003 0.000 0.265 48 H C 1.073 176.497 175.328 0.159 0.000 0.964 48 H CA 0.807 56.958 56.048 0.170 0.000 1.156 48 H CB 0.117 29.988 29.762 0.182 0.000 1.411 48 H HN 0.588 nan 8.280 nan 0.000 0.558 49 G N 0.728 109.582 108.800 0.090 0.000 2.704 49 G HA2 0.116 4.077 3.960 0.002 0.000 0.118 49 G HA3 0.116 4.077 3.960 0.002 0.000 0.118 49 G C 0.014 174.932 174.900 0.031 0.000 1.197 49 G CA 0.128 45.257 45.100 0.049 0.000 1.152 49 G HN 0.206 nan 8.290 nan 0.000 0.571 50 I N -0.960 119.618 120.570 0.014 0.000 4.050 50 I HA 0.707 4.878 4.170 0.002 0.000 0.327 50 I C 0.816 176.764 176.117 -0.281 0.000 1.473 50 I CA -0.136 61.129 61.300 -0.058 0.000 1.124 50 I CB 0.768 38.789 38.000 0.036 0.000 1.129 50 I HN 0.459 nan 8.210 nan 0.000 0.428 51 A N 1.263 123.752 122.820 -0.552 0.000 2.366 51 A HA 0.505 4.826 4.320 0.002 0.000 0.249 51 A C 0.310 177.639 177.584 -0.424 0.000 1.084 51 A CA -0.044 51.401 52.037 -0.988 0.000 0.794 51 A CB 0.573 18.864 19.000 -1.182 0.000 1.034 51 A HN 0.392 nan 8.150 nan 0.000 0.491 52 S N 1.166 116.657 115.700 -0.348 0.000 2.420 52 S HA 0.374 4.845 4.470 0.002 0.000 0.313 52 S C 0.938 175.475 174.600 -0.104 0.000 1.079 52 S CA -0.708 57.392 58.200 -0.168 0.000 1.104 52 S CB -0.229 62.900 63.200 -0.118 0.000 0.969 52 S HN 0.553 nan 8.310 nan 0.000 0.471 53 L N 4.285 125.476 121.223 -0.054 0.000 2.265 53 L HA -0.059 4.282 4.340 0.002 0.000 0.215 53 L C 2.562 179.456 176.870 0.040 0.000 1.117 53 L CA 1.211 56.071 54.840 0.033 0.000 0.782 53 L CB -0.563 41.552 42.059 0.093 0.000 0.914 53 L HN 0.814 nan 8.230 nan 0.000 0.441 54 S N -1.235 114.444 115.700 -0.035 0.000 2.555 54 S HA -0.117 4.354 4.470 0.002 0.000 0.230 54 S C 1.349 175.939 174.600 -0.016 0.000 0.978 54 S CA 0.585 58.749 58.200 -0.059 0.000 0.934 54 S CB -0.184 62.951 63.200 -0.109 0.000 0.766 54 S HN 0.513 nan 8.310 nan 0.000 0.533 55 E N 0.880 121.079 120.200 -0.003 0.000 2.476 55 E HA 0.271 4.623 4.350 0.002 0.000 0.196 55 E C 1.089 177.716 176.600 0.043 0.000 1.029 55 E CA -0.112 56.298 56.400 0.016 0.000 0.896 55 E CB 0.508 30.216 29.700 0.013 0.000 1.012 55 E HN 0.638 nan 8.360 nan 0.000 0.475 56 G N 0.185 109.020 108.800 0.059 0.000 2.574 56 G HA2 0.286 4.247 3.960 0.002 0.000 0.248 56 G HA3 0.286 4.247 3.960 0.002 0.000 0.248 56 G C -0.293 174.655 174.900 0.081 0.000 1.422 56 G CA -0.247 44.901 45.100 0.080 0.000 1.051 56 G HN -0.031 nan 8.290 nan 0.000 0.560 57 T N 0.393 114.998 114.554 0.084 0.000 2.812 57 T HA 0.409 4.761 4.350 0.002 0.000 0.282 57 T C -0.947 173.800 174.700 0.078 0.000 0.990 57 T CA -0.251 61.892 62.100 0.072 0.000 0.960 57 T CB 1.666 70.565 68.868 0.052 0.000 0.948 57 T HN 0.307 nan 8.240 nan 0.000 0.438 58 L N 3.719 124.991 121.223 0.083 0.000 2.265 58 L HA 0.531 4.872 4.340 0.002 0.000 0.288 58 L C -0.476 176.418 176.870 0.040 0.000 1.058 58 L CA -0.297 54.589 54.840 0.076 0.000 0.809 58 L CB 0.736 42.867 42.059 0.120 0.000 1.179 58 L HN 0.571 nan 8.230 nan 0.000 0.429 59 D N 4.491 124.902 120.400 0.019 0.000 2.464 59 D HA 0.569 5.210 4.640 0.002 0.000 0.243 59 D C 0.684 176.980 176.300 -0.006 0.000 1.104 59 D CA 0.725 54.729 54.000 0.007 0.000 0.883 59 D CB 0.664 41.465 40.800 0.003 0.000 1.050 59 D HN 0.831 nan 8.370 nan 0.000 0.524 60 G N 4.467 113.266 108.800 -0.001 0.000 2.557 60 G HA2 -0.316 3.645 3.960 0.002 0.000 0.292 60 G HA3 -0.316 3.645 3.960 0.002 0.000 0.292 60 G C 0.522 175.410 174.900 -0.021 0.000 1.162 60 G CA 0.476 45.572 45.100 -0.008 0.000 0.964 60 G HN 0.640 nan 8.290 nan 0.000 0.541 61 D N 0.484 120.853 120.400 -0.052 0.000 2.424 61 D HA 0.383 5.024 4.640 0.002 0.000 0.220 61 D C 0.432 176.646 176.300 -0.144 0.000 1.150 61 D CA 0.244 54.177 54.000 -0.112 0.000 0.831 61 D CB 0.345 41.055 40.800 -0.150 0.000 0.981 61 D HN 0.581 nan 8.370 nan 0.000 0.500 62 V N 1.452 121.311 119.914 -0.091 0.000 2.448 62 V HA 0.340 4.462 4.120 0.002 0.000 0.295 62 V C -0.406 175.661 176.094 -0.044 0.000 1.025 62 V CA -1.098 61.159 62.300 -0.073 0.000 0.859 62 V CB 1.771 33.566 31.823 -0.047 0.000 0.988 62 V HN 0.073 nan 8.190 nan 0.000 0.431 63 I N 4.092 124.643 120.570 -0.030 0.000 2.336 63 I HA 0.443 4.614 4.170 0.002 0.000 0.292 63 I C 0.033 176.218 176.117 0.113 0.000 0.991 63 I CA 0.028 61.358 61.300 0.051 0.000 1.227 63 I CB 1.341 39.379 38.000 0.063 0.000 1.366 63 I HN 0.816 nan 8.210 nan 0.000 0.466 64 E N 7.219 127.477 120.200 0.098 0.000 2.156 64 E HA 0.232 4.584 4.350 0.002 0.000 0.279 64 E C -1.096 175.573 176.600 0.115 0.000 0.965 64 E CA -0.761 55.690 56.400 0.085 0.000 0.789 64 E CB 1.191 30.921 29.700 0.049 0.000 1.098 64 E HN 0.823 nan 8.360 nan 0.000 0.397 65 C N 7.266 126.646 119.300 0.134 0.000 2.648 65 C HA 0.227 4.688 4.460 0.002 0.000 0.419 65 C C -0.897 174.167 174.990 0.123 0.000 1.352 65 C CA -1.484 57.618 59.018 0.139 0.000 1.816 65 C CB 0.266 28.115 27.740 0.182 0.000 2.598 65 C HN 0.723 nan 8.230 nan 0.000 0.598 66 P HA -0.032 nan 4.420 nan 0.000 0.233 66 P C 1.154 178.620 177.300 0.276 0.000 1.167 66 P CA 1.165 64.366 63.100 0.169 0.000 0.770 66 P CB 0.012 31.809 31.700 0.161 0.000 0.837 67 F N 0.435 120.334 119.950 -0.085 0.000 2.164 67 F HA 0.052 4.582 4.527 0.005 0.000 0.287 67 F C 1.942 177.492 175.800 -0.417 0.000 1.086 67 F CA 1.231 59.058 58.000 -0.288 0.000 1.249 67 F CB -1.016 37.756 39.000 -0.381 0.000 1.059 67 F HN 0.068 nan 8.300 nan 0.000 0.490 68 H N -2.184 117.046 119.070 0.267 0.000 3.078 68 H HA 0.405 4.960 4.556 -0.001 0.000 0.263 68 H C 1.446 176.799 175.328 0.043 0.000 1.177 68 H CA 0.393 56.517 56.048 0.126 0.000 1.128 68 H CB 0.602 30.439 29.762 0.126 0.000 1.623 68 H HN 0.240 nan 8.280 nan 0.000 0.592 69 G N 0.835 109.713 108.800 0.130 0.000 2.143 69 G HA2 -0.262 3.699 3.960 0.002 0.000 0.249 69 G HA3 -0.262 3.699 3.960 0.002 0.000 0.249 69 G C 0.792 175.694 174.900 0.004 0.000 0.981 69 G CA 0.021 45.156 45.100 0.059 0.000 0.665 69 G HN 0.692 nan 8.290 nan 0.000 0.528 70 G N -0.572 108.222 108.800 -0.010 0.000 2.634 70 G HA2 0.761 4.722 3.960 0.002 0.000 0.255 70 G HA3 0.761 4.722 3.960 0.002 0.000 0.255 70 G C 0.145 174.958 174.900 -0.144 0.000 1.205 70 G CA 0.605 45.621 45.100 -0.140 0.000 0.884 70 G HN 1.722 nan 8.290 nan 0.000 0.549 71 A N -0.625 121.997 122.820 -0.330 0.000 2.606 71 A HA 0.838 5.160 4.320 0.002 0.000 0.293 71 A C -1.584 175.697 177.584 -0.506 0.000 1.082 71 A CA -0.689 51.206 52.037 -0.236 0.000 0.685 71 A CB 1.271 20.207 19.000 -0.106 0.000 1.284 71 A HN 0.630 nan 8.150 nan 0.000 0.408 72 F N 0.440 120.366 119.950 -0.041 0.000 2.613 72 F HA 0.477 5.005 4.527 0.001 0.000 0.314 72 F C 0.262 175.995 175.800 -0.111 0.000 1.075 72 F CA -0.824 57.141 58.000 -0.059 0.000 0.945 72 F CB 1.880 40.854 39.000 -0.042 0.000 1.310 72 F HN 0.576 nan 8.300 nan 0.000 0.467 73 N N 1.239 119.988 118.700 0.081 0.000 2.422 73 N HA 0.160 4.902 4.740 0.002 0.000 0.264 73 N C 0.860 176.296 175.510 -0.124 0.000 1.063 73 N CA -0.071 52.946 53.050 -0.056 0.000 0.959 73 N CB 1.864 40.313 38.487 -0.064 0.000 1.087 73 N HN 0.655 nan 8.380 nan 0.000 0.483 74 V N 1.838 121.583 119.914 -0.282 0.000 2.913 74 V HA -0.130 3.991 4.120 0.002 0.000 0.260 74 V C 1.883 177.761 176.094 -0.359 0.000 1.098 74 V CA 0.969 63.014 62.300 -0.425 0.000 1.121 74 V CB -1.059 30.313 31.823 -0.752 0.000 0.714 74 V HN 0.690 nan 8.190 nan 0.000 0.487 75 C N 1.592 120.614 119.300 -0.463 0.000 2.505 75 C HA 0.042 4.504 4.460 0.002 0.000 0.279 75 C C 2.922 177.805 174.990 -0.178 0.000 1.316 75 C CA 1.237 59.937 59.018 -0.530 0.000 1.720 75 C CB -0.830 26.542 27.740 -0.614 0.000 2.050 75 C HN 0.773 nan 8.230 nan 0.000 0.493 76 T N -3.123 111.360 114.554 -0.119 0.000 3.014 76 T HA 0.367 4.719 4.350 0.002 0.000 0.250 76 T C 1.609 176.310 174.700 0.001 0.000 1.060 76 T CA 1.285 63.361 62.100 -0.039 0.000 1.040 76 T CB 0.056 68.906 68.868 -0.031 0.000 0.971 76 T HN 0.879 nan 8.240 nan 0.000 0.497 77 G N 1.838 110.642 108.800 0.006 0.000 2.184 77 G HA2 -0.224 3.737 3.960 0.002 0.000 0.264 77 G HA3 -0.224 3.737 3.960 0.002 0.000 0.264 77 G C 0.115 175.111 174.900 0.160 0.000 0.975 77 G CA 0.320 45.452 45.100 0.053 0.000 0.642 77 G HN 0.478 nan 8.290 nan 0.000 0.536 78 M N 0.627 120.300 119.600 0.122 0.000 2.233 78 M HA 0.317 4.798 4.480 0.002 0.000 0.350 78 M C -2.161 174.224 176.300 0.143 0.000 1.176 78 M CA -2.646 52.729 55.300 0.126 0.000 1.150 78 M CB 0.016 32.642 32.600 0.044 0.000 1.530 78 M HN -0.139 nan 8.290 nan 0.000 0.459 79 P HA 0.074 nan 4.420 nan 0.000 0.265 79 P C -0.371 176.830 177.300 -0.166 0.000 1.193 79 P CA 0.283 63.266 63.100 -0.195 0.000 0.765 79 P CB 0.606 32.198 31.700 -0.180 0.000 0.823 80 A N 2.008 124.686 122.820 -0.237 0.000 2.192 80 A HA 0.309 4.631 4.320 0.002 0.000 0.208 80 A C 0.475 177.968 177.584 -0.151 0.000 1.220 80 A CA 0.769 52.719 52.037 -0.145 0.000 0.900 80 A CB 0.282 19.219 19.000 -0.105 0.000 0.937 80 A HN 0.461 nan 8.150 nan 0.000 0.487 81 S N -0.169 115.402 115.700 -0.216 0.000 2.541 81 S HA 0.499 4.970 4.470 0.002 0.000 0.271 81 S C -0.170 174.303 174.600 -0.212 0.000 1.133 81 S CA -0.325 57.772 58.200 -0.172 0.000 0.876 81 S CB 1.803 64.922 63.200 -0.134 0.000 1.105 81 S HN 0.656 nan 8.310 nan 0.000 0.470 82 S N 2.282 117.886 115.700 -0.160 0.000 2.589 82 S HA 0.274 4.746 4.470 0.002 0.000 0.265 82 S C -1.877 172.600 174.600 -0.205 0.000 1.342 82 S CA -0.638 57.459 58.200 -0.172 0.000 1.005 82 S CB -0.073 63.056 63.200 -0.119 0.000 0.909 82 S HN 0.608 nan 8.310 nan 0.000 0.555 83 P HA 0.208 nan 4.420 nan 0.000 0.249 83 P C -0.256 176.850 177.300 -0.324 0.000 1.229 83 P CA -0.280 62.612 63.100 -0.347 0.000 0.788 83 P CB -0.581 30.800 31.700 -0.532 0.000 1.072 84 C N 1.262 120.366 119.300 -0.325 0.000 2.642 84 C HA 0.194 4.655 4.460 0.002 0.000 0.420 84 C C 2.070 176.980 174.990 -0.132 0.000 1.349 84 C CA 0.893 59.778 59.018 -0.222 0.000 1.821 84 C CB -0.320 27.068 27.740 -0.587 0.000 2.637 84 C HN 0.418 nan 8.230 nan 0.000 0.605 85 T N -1.473 113.088 114.554 0.012 0.000 3.029 85 T HA 0.118 4.470 4.350 0.002 0.000 0.256 85 T C -0.021 174.731 174.700 0.087 0.000 0.914 85 T CA 0.036 62.153 62.100 0.028 0.000 0.880 85 T CB -0.153 68.737 68.868 0.036 0.000 1.246 85 T HN 0.338 nan 8.240 nan 0.000 0.523 86 V N 4.346 124.355 119.914 0.159 0.000 2.406 86 V HA 0.437 4.558 4.120 0.002 0.000 0.272 86 V C -2.470 173.778 176.094 0.258 0.000 1.043 86 V CA -2.061 60.341 62.300 0.169 0.000 0.915 86 V CB 1.037 32.951 31.823 0.150 0.000 0.988 86 V HN 0.218 nan 8.190 nan 0.000 0.466 87 P HA 0.181 nan 4.420 nan 0.000 0.269 87 P C -0.359 177.004 177.300 0.105 0.000 1.215 87 P CA -0.143 63.071 63.100 0.190 0.000 0.780 87 P CB 0.577 32.340 31.700 0.105 0.000 0.898 88 L N 1.387 122.623 121.223 0.021 0.000 2.399 88 L HA 0.440 4.782 4.340 0.002 0.000 0.266 88 L C 1.288 178.161 176.870 0.004 0.000 1.114 88 L CA -0.386 54.393 54.840 -0.102 0.000 0.804 88 L CB 0.521 42.400 42.059 -0.300 0.000 1.146 88 L HN 0.436 nan 8.230 nan 0.000 0.451 89 G N 1.473 110.305 108.800 0.053 0.000 2.380 89 G HA2 0.428 4.390 3.960 0.002 0.000 0.262 89 G HA3 0.428 4.390 3.960 0.002 0.000 0.262 89 G C -0.360 174.615 174.900 0.126 0.000 1.243 89 G CA -0.350 44.774 45.100 0.041 0.000 0.865 89 G HN 0.467 nan 8.290 nan 0.000 0.513 90 V N 0.631 120.540 119.914 -0.008 0.000 2.481 90 V HA 0.793 4.915 4.120 0.002 0.000 0.286 90 V C -0.857 175.219 176.094 -0.029 0.000 1.042 90 V CA -1.286 61.084 62.300 0.117 0.000 0.928 90 V CB 1.002 32.874 31.823 0.082 0.000 0.986 90 V HN 0.386 nan 8.190 nan 0.000 0.462 91 F N 1.664 121.669 119.950 0.092 0.000 2.467 91 F HA 0.625 5.153 4.527 0.002 0.000 0.336 91 F C 0.314 176.200 175.800 0.143 0.000 1.123 91 F CA -0.906 57.142 58.000 0.080 0.000 0.964 91 F CB 1.680 40.717 39.000 0.062 0.000 1.136 91 F HN 0.696 nan 8.300 nan 0.000 0.447 92 E N 1.727 122.081 120.200 0.256 0.000 2.413 92 E HA 0.407 4.758 4.350 0.002 0.000 0.263 92 E C -1.278 175.584 176.600 0.437 0.000 1.015 92 E CA 0.156 56.744 56.400 0.313 0.000 0.916 92 E CB 0.717 30.598 29.700 0.302 0.000 0.947 92 E HN 0.378 nan 8.360 nan 0.000 0.440 93 V N 4.750 124.885 119.914 0.368 0.000 2.638 93 V HA 0.395 4.516 4.120 0.002 0.000 0.306 93 V C -0.627 175.563 176.094 0.161 0.000 1.052 93 V CA -0.713 61.771 62.300 0.307 0.000 0.885 93 V CB 1.581 33.539 31.823 0.225 0.000 0.999 93 V HN 0.808 nan 8.190 nan 0.000 0.424 94 E N 3.510 123.736 120.200 0.044 0.000 2.317 94 E HA 0.794 5.145 4.350 0.002 0.000 0.270 94 E C -1.817 174.710 176.600 -0.122 0.000 0.885 94 E CA -0.948 55.373 56.400 -0.132 0.000 0.760 94 E CB 2.592 32.042 29.700 -0.416 0.000 1.227 94 E HN 0.268 nan 8.360 nan 0.000 0.434 95 V N 2.511 122.346 119.914 -0.132 0.000 2.357 95 V HA 0.380 4.502 4.120 0.002 0.000 0.284 95 V C -0.572 175.475 176.094 -0.080 0.000 1.018 95 V CA -0.835 61.392 62.300 -0.121 0.000 0.841 95 V CB 1.044 32.770 31.823 -0.160 0.000 0.991 95 V HN 0.561 nan 8.190 nan 0.000 0.437 96 K N 3.623 124.022 120.400 -0.002 0.000 2.413 96 K HA 0.460 4.782 4.320 0.002 0.000 0.257 96 K C 0.061 176.674 176.600 0.022 0.000 0.946 96 K CA -0.559 55.701 56.287 -0.044 0.000 0.823 96 K CB 1.687 34.080 32.500 -0.179 0.000 1.109 96 K HN 0.635 nan 8.250 nan 0.000 0.427 97 E N 1.117 121.306 120.200 -0.017 0.000 2.513 97 E HA -0.218 4.133 4.350 0.002 0.000 0.257 97 E C 0.616 177.209 176.600 -0.012 0.000 1.098 97 E CA 1.221 57.616 56.400 -0.009 0.000 0.752 97 E CB -1.602 28.101 29.700 0.004 0.000 1.324 97 E HN 1.131 nan 8.360 nan 0.000 0.403 98 G N -0.252 108.531 108.800 -0.029 0.000 2.184 98 G HA2 -0.368 3.594 3.960 0.002 0.000 0.264 98 G HA3 -0.368 3.594 3.960 0.002 0.000 0.264 98 G C 0.091 174.936 174.900 -0.092 0.000 0.975 98 G CA 0.842 45.913 45.100 -0.050 0.000 0.642 98 G HN 0.326 nan 8.290 nan 0.000 0.536 99 E N -0.138 120.013 120.200 -0.082 0.000 2.191 99 E HA 0.603 4.954 4.350 0.002 0.000 0.278 99 E C 0.191 176.608 176.600 -0.305 0.000 0.972 99 E CA -0.601 55.679 56.400 -0.200 0.000 0.804 99 E CB 1.642 31.235 29.700 -0.179 0.000 1.110 99 E HN 0.235 nan 8.360 nan 0.000 0.394 100 V N 5.267 124.902 119.914 -0.465 0.000 2.432 100 V HA 0.278 4.399 4.120 0.002 0.000 0.275 100 V C -0.776 175.022 176.094 -0.494 0.000 1.043 100 V CA -0.265 61.752 62.300 -0.471 0.000 0.925 100 V CB 0.120 31.608 31.823 -0.558 0.000 0.985 100 V HN 0.589 nan 8.190 nan 0.000 0.466 101 Y N 2.870 123.095 120.300 -0.125 0.000 2.425 101 Y HA 0.662 5.214 4.550 0.002 0.000 0.344 101 Y C -0.050 175.971 175.900 0.201 0.000 0.969 101 Y CA -0.797 57.326 58.100 0.039 0.000 1.052 101 Y CB 2.190 40.660 38.460 0.015 0.000 1.215 101 Y HN 0.419 nan 8.280 nan 0.000 0.451 102 V N 2.931 123.083 119.914 0.397 0.000 2.628 102 V HA 0.862 4.983 4.120 0.002 0.000 0.306 102 V C -0.263 176.042 176.094 0.352 0.000 1.045 102 V CA -0.854 61.662 62.300 0.361 0.000 0.905 102 V CB 1.324 33.240 31.823 0.154 0.000 0.997 102 V HN 0.954 nan 8.190 nan 0.000 0.436 103 A N 4.230 127.194 122.820 0.241 0.000 2.483 103 A HA 0.495 4.817 4.320 0.002 0.000 0.238 103 A C 1.379 179.020 177.584 0.095 0.000 1.070 103 A CA 0.474 52.429 52.037 -0.136 0.000 0.770 103 A CB 0.509 19.367 19.000 -0.236 0.000 1.008 103 A HN 1.577 nan 8.150 nan 0.000 0.497 104 G N 0.331 109.105 108.800 -0.044 0.000 2.777 104 G HA2 0.238 4.199 3.960 0.002 0.000 0.211 104 G HA3 0.238 4.199 3.960 0.002 0.000 0.211 104 G C 0.301 175.291 174.900 0.151 0.000 1.149 104 G CA 0.225 45.361 45.100 0.060 0.000 0.785 104 G HN 0.649 nan 8.290 nan 0.000 0.536 105 E N 0.503 120.725 120.200 0.037 0.000 2.248 105 E HA 0.256 4.608 4.350 0.002 0.000 0.267 105 E C -0.445 175.928 176.600 -0.378 0.000 0.877 105 E CA -0.637 55.718 56.400 -0.075 0.000 0.759 105 E CB 2.029 31.653 29.700 -0.127 0.000 1.182 105 E HN 0.451 nan 8.360 nan 0.000 0.418 106 K N 1.236 121.180 120.400 -0.760 0.000 2.319 106 K HA 0.251 4.572 4.320 0.002 0.000 0.265 106 K C -0.045 176.256 176.600 -0.499 0.000 1.000 106 K CA -0.304 55.298 56.287 -1.143 0.000 0.943 106 K CB 0.938 32.804 32.500 -1.056 0.000 0.950 106 K HN 0.145 nan 8.250 nan 0.000 0.485 107 K N 2.135 122.308 120.400 -0.378 0.000 2.319 107 K HA 0.131 4.452 4.320 0.002 0.000 0.265 107 K C 0.026 176.538 176.600 -0.148 0.000 1.000 107 K CA -0.276 55.898 56.287 -0.189 0.000 0.943 107 K CB 0.071 32.510 32.500 -0.103 0.000 0.950 107 K HN 0.535 nan 8.250 nan 0.000 0.485 108 L N 0.000 121.165 121.223 -0.097 0.000 2.949 108 L HA 0.000 4.341 4.340 0.002 0.000 0.249 108 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 108 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502