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 2gdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 A N -0.081 122.728 122.820 -0.017 0.000 2.464 2 A HA 0.595 4.915 4.320 0.001 0.000 0.274 2 A C 0.446 178.010 177.584 -0.033 0.000 1.633 2 A CA 1.546 53.569 52.037 -0.024 0.000 1.015 2 A CB -0.862 18.125 19.000 -0.022 0.000 1.454 2 A HN 1.667 nan 8.150 nan 0.000 0.665 3 L N -1.554 119.645 121.223 -0.041 0.000 1.989 3 L HA -0.098 4.242 4.340 0.001 0.000 0.641 3 L C 0.439 177.282 176.870 -0.047 0.000 1.008 3 L CA 0.559 55.367 54.840 -0.052 0.000 1.343 3 L CB -2.771 39.244 42.059 -0.073 0.000 2.115 3 L HN 1.179 nan 8.230 nan 0.000 1.011 4 T N -2.392 112.138 114.554 -0.040 0.000 2.732 4 T HA 0.344 4.695 4.350 0.001 0.000 0.287 4 T C 1.048 175.727 174.700 -0.035 0.000 0.993 4 T CA 0.258 62.339 62.100 -0.033 0.000 0.966 4 T CB 1.396 70.247 68.868 -0.028 0.000 1.047 4 T HN 0.688 nan 8.240 nan 0.000 0.527 5 E N -0.162 120.021 120.200 -0.028 0.000 2.158 5 E HA -0.121 4.230 4.350 0.001 0.000 0.191 5 E C 2.136 178.724 176.600 -0.020 0.000 0.982 5 E CA 1.074 57.459 56.400 -0.025 0.000 0.823 5 E CB -0.204 29.485 29.700 -0.018 0.000 0.766 5 E HN 0.764 nan 8.360 nan 0.000 0.468 6 S N -0.236 115.453 115.700 -0.019 0.000 2.414 6 S HA -0.132 4.339 4.470 0.001 0.000 0.227 6 S C 1.937 176.523 174.600 -0.023 0.000 1.022 6 S CA 0.714 58.905 58.200 -0.015 0.000 0.958 6 S CB -0.100 63.091 63.200 -0.014 0.000 0.797 6 S HN 0.292 nan 8.310 nan 0.000 0.493 7 Q N 1.074 120.854 119.800 -0.034 0.000 2.050 7 Q HA 0.040 4.381 4.340 0.001 0.000 0.202 7 Q C 2.651 178.613 176.000 -0.063 0.000 0.980 7 Q CA 1.554 57.328 55.803 -0.048 0.000 0.840 7 Q CB -0.577 28.129 28.738 -0.054 0.000 0.898 7 Q HN 0.770 nan 8.270 nan 0.000 0.424 8 A N 1.174 123.957 122.820 -0.061 0.000 1.883 8 A HA -0.198 4.122 4.320 0.001 0.000 0.217 8 A C 2.329 179.902 177.584 -0.019 0.000 1.186 8 A CA 1.768 53.766 52.037 -0.065 0.000 0.624 8 A CB -1.044 17.920 19.000 -0.061 0.000 0.822 8 A HN 0.425 nan 8.150 nan 0.000 0.444 9 A N -0.460 122.360 122.820 0.000 0.000 1.948 9 A HA -0.121 4.200 4.320 0.001 0.000 0.220 9 A C 2.196 179.804 177.584 0.039 0.000 1.177 9 A CA 1.686 53.741 52.037 0.029 0.000 0.636 9 A CB -0.608 18.404 19.000 0.019 0.000 0.815 9 A HN 0.501 nan 8.150 nan 0.000 0.449 10 L N -0.902 120.333 121.223 0.020 0.000 2.072 10 L HA -0.129 4.212 4.340 0.001 0.000 0.205 10 L C 2.539 179.455 176.870 0.076 0.000 1.079 10 L CA 0.898 55.766 54.840 0.046 0.000 0.752 10 L CB -0.462 41.611 42.059 0.023 0.000 0.906 10 L HN 0.254 nan 8.230 nan 0.000 0.436 11 V N 0.320 120.209 119.914 -0.042 0.000 2.295 11 V HA -0.328 3.793 4.120 0.001 0.000 0.246 11 V C 2.552 178.682 176.094 0.060 0.000 1.049 11 V CA 2.101 64.266 62.300 -0.225 0.000 1.024 11 V CB -0.514 30.940 31.823 -0.616 0.000 0.648 11 V HN 0.459 nan 8.190 nan 0.000 0.447 12 K N -0.212 120.248 120.400 0.101 0.000 2.057 12 K HA -0.191 4.130 4.320 0.001 0.000 0.207 12 K C 2.442 179.118 176.600 0.127 0.000 1.049 12 K CA 1.827 58.179 56.287 0.108 0.000 0.931 12 K CB -0.348 32.273 32.500 0.201 0.000 0.714 12 K HN 0.350 nan 8.250 nan 0.000 0.440 13 S N 0.131 115.909 115.700 0.130 0.000 2.356 13 S HA -0.141 4.330 4.470 0.001 0.000 0.223 13 S C 1.958 176.643 174.600 0.142 0.000 1.032 13 S CA 1.767 60.036 58.200 0.115 0.000 1.005 13 S CB -0.384 62.872 63.200 0.093 0.000 0.867 13 S HN 0.645 nan 8.310 nan 0.000 0.449 14 S N -0.560 115.285 115.700 0.241 0.000 2.402 14 S HA -0.131 4.340 4.470 0.001 0.000 0.229 14 S C 1.598 176.402 174.600 0.340 0.000 1.021 14 S CA 1.056 59.442 58.200 0.311 0.000 0.974 14 S CB -0.918 62.584 63.200 0.502 0.000 0.800 14 S HN 0.792 nan 8.310 nan 0.000 0.484 15 W N 2.582 124.039 121.300 0.260 0.000 2.381 15 W HA 0.059 4.720 4.660 0.001 0.000 0.301 15 W C 1.970 178.543 176.519 0.091 0.000 1.205 15 W CA 1.393 58.851 57.345 0.189 0.000 1.285 15 W CB -0.321 29.060 29.460 -0.131 0.000 1.133 15 W HN 0.346 nan 8.180 nan 0.000 0.521 16 E N -0.016 120.070 120.200 -0.189 0.000 2.058 16 E HA -0.307 4.044 4.350 0.001 0.000 0.194 16 E C 1.990 178.415 176.600 -0.293 0.000 0.997 16 E CA 1.776 57.956 56.400 -0.367 0.000 0.801 16 E CB -0.443 29.208 29.700 -0.083 0.000 0.746 16 E HN 0.433 nan 8.360 nan 0.000 0.450 17 E N 0.065 120.193 120.200 -0.119 0.000 2.077 17 E HA -0.207 4.144 4.350 0.001 0.000 0.193 17 E C 1.829 178.389 176.600 -0.067 0.000 0.989 17 E CA 0.843 57.205 56.400 -0.063 0.000 0.800 17 E CB -0.113 29.585 29.700 -0.004 0.000 0.746 17 E HN 0.206 nan 8.360 nan 0.000 0.452 18 F N 1.696 121.483 119.950 -0.272 0.000 2.102 18 F HA -0.199 4.329 4.527 0.001 0.000 0.298 18 F C 1.979 177.657 175.800 -0.202 0.000 1.105 18 F CA 1.917 59.738 58.000 -0.297 0.000 1.239 18 F CB -0.353 38.390 39.000 -0.428 0.000 0.991 18 F HN -0.004 nan 8.300 nan 0.000 0.474 19 N N 0.296 118.769 118.700 -0.377 0.000 2.512 19 N HA -0.039 4.701 4.740 0.001 0.000 0.183 19 N C 1.582 176.883 175.510 -0.348 0.000 1.073 19 N CA 0.877 53.643 53.050 -0.473 0.000 0.911 19 N CB -0.237 37.738 38.487 -0.854 0.000 0.964 19 N HN 0.389 nan 8.380 nan 0.000 0.447 20 A N -0.507 122.152 122.820 -0.269 0.000 2.066 20 A HA 0.014 4.335 4.320 0.001 0.000 0.218 20 A C 0.914 178.358 177.584 -0.233 0.000 1.157 20 A CA 0.801 52.721 52.037 -0.195 0.000 0.670 20 A CB -0.214 18.712 19.000 -0.124 0.000 0.804 20 A HN 0.454 nan 8.150 nan 0.000 0.453 21 N N -0.083 118.413 118.700 -0.341 0.000 2.725 21 N HA 0.284 5.025 4.740 0.001 0.000 0.248 21 N C 0.419 175.535 175.510 -0.656 0.000 1.402 21 N CA -0.387 52.357 53.050 -0.510 0.000 0.766 21 N CB 0.390 38.475 38.487 -0.670 0.000 1.223 21 N HN 0.030 nan 8.380 nan 0.000 0.515 22 I N 1.774 122.066 120.570 -0.463 0.000 2.179 22 I HA -0.086 4.085 4.170 0.001 0.000 0.242 22 I C -0.755 175.160 176.117 -0.337 0.000 1.088 22 I CA 1.206 62.241 61.300 -0.442 0.000 1.357 22 I CB -1.792 36.065 38.000 -0.239 0.000 1.051 22 I HN 0.407 nan 8.210 nan 0.000 0.409 23 P HA -0.188 nan 4.420 nan 0.000 0.215 23 P C 1.764 178.956 177.300 -0.179 0.000 1.153 23 P CA 1.663 64.657 63.100 -0.178 0.000 0.853 23 P CB -0.002 31.601 31.700 -0.162 0.000 0.788 24 K N -0.970 119.250 120.400 -0.299 0.000 1.973 24 K HA -0.176 4.144 4.320 0.001 0.000 0.210 24 K C 2.161 178.686 176.600 -0.126 0.000 1.045 24 K CA 1.405 57.539 56.287 -0.256 0.000 0.937 24 K CB -0.563 31.692 32.500 -0.408 0.000 0.721 24 K HN 0.123 nan 8.250 nan 0.000 0.438 25 H N -0.038 118.899 119.070 -0.222 0.000 2.457 25 H HA -0.063 4.494 4.556 0.001 0.000 0.294 25 H C 2.213 177.467 175.328 -0.122 0.000 1.064 25 H CA 1.782 57.671 56.048 -0.265 0.000 1.330 25 H CB -0.722 28.614 29.762 -0.710 0.000 1.395 25 H HN 0.539 nan 8.280 nan 0.000 0.541 26 T N -1.746 112.810 114.554 0.003 0.000 2.896 26 T HA -0.163 4.188 4.350 0.001 0.000 0.263 26 T C 1.993 176.931 174.700 0.396 0.000 1.050 26 T CA 1.328 63.582 62.100 0.258 0.000 1.140 26 T CB -0.478 68.517 68.868 0.211 0.000 0.877 26 T HN 0.455 nan 8.240 nan 0.000 0.457 27 H N 1.633 120.805 119.070 0.169 0.000 2.321 27 H HA 0.057 4.614 4.556 0.001 0.000 0.300 27 H C 2.570 177.997 175.328 0.165 0.000 1.087 27 H CA 1.947 58.089 56.048 0.157 0.000 1.319 27 H CB -0.270 29.523 29.762 0.051 0.000 1.379 27 H HN 0.235 nan 8.280 nan 0.000 0.501 28 R N -0.026 120.552 120.500 0.131 0.000 2.080 28 R HA -0.152 4.189 4.340 0.001 0.000 0.236 28 R C 2.256 178.596 176.300 0.067 0.000 1.137 28 R CA 1.876 58.008 56.100 0.052 0.000 0.943 28 R CB -1.454 28.930 30.300 0.141 0.000 0.846 28 R HN 0.453 nan 8.270 nan 0.000 0.431 29 F N 0.084 120.054 119.950 0.034 0.000 2.063 29 F HA -0.236 4.292 4.527 0.001 0.000 0.298 29 F C 1.735 177.439 175.800 -0.160 0.000 1.109 29 F CA 1.811 59.803 58.000 -0.013 0.000 1.212 29 F CB -0.752 38.313 39.000 0.109 0.000 0.973 29 F HN 0.059 nan 8.300 nan 0.000 0.480 30 F N 0.408 120.166 119.950 -0.319 0.000 2.216 30 F HA -0.209 4.319 4.527 0.001 0.000 0.300 30 F C 2.351 177.941 175.800 -0.349 0.000 1.085 30 F CA 0.891 58.622 58.000 -0.448 0.000 1.326 30 F CB -0.753 38.118 39.000 -0.216 0.000 1.027 30 F HN -0.001 nan 8.300 nan 0.000 0.497 31 I N -0.176 120.306 120.570 -0.145 0.000 2.163 31 I HA -0.294 3.877 4.170 0.001 0.000 0.243 31 I C 2.395 178.428 176.117 -0.141 0.000 1.085 31 I CA 1.597 62.802 61.300 -0.160 0.000 1.347 31 I CB -1.401 36.474 38.000 -0.207 0.000 1.044 31 I HN 0.167 nan 8.210 nan 0.000 0.408 32 L N -0.313 120.808 121.223 -0.170 0.000 2.141 32 L HA -0.146 4.195 4.340 0.001 0.000 0.209 32 L C 2.643 179.398 176.870 -0.191 0.000 1.094 32 L CA 0.555 55.306 54.840 -0.149 0.000 0.763 32 L CB -0.616 41.379 42.059 -0.107 0.000 0.908 32 L HN 0.017 nan 8.230 nan 0.000 0.437 33 V N 0.351 120.066 119.914 -0.333 0.000 2.255 33 V HA -0.307 3.813 4.120 0.001 0.000 0.247 33 V C 2.367 178.393 176.094 -0.113 0.000 1.051 33 V CA 1.824 63.953 62.300 -0.285 0.000 1.018 33 V CB -0.416 31.132 31.823 -0.459 0.000 0.641 33 V HN 0.365 nan 8.190 nan 0.000 0.445 34 L N -0.544 120.630 121.223 -0.082 0.000 2.201 34 L HA -0.133 4.208 4.340 0.001 0.000 0.212 34 L C 2.503 179.356 176.870 -0.029 0.000 1.105 34 L CA 1.284 56.108 54.840 -0.026 0.000 0.775 34 L CB -0.607 41.442 42.059 -0.017 0.000 0.913 34 L HN 0.429 nan 8.230 nan 0.000 0.440 35 E N 0.373 120.544 120.200 -0.049 0.000 2.150 35 E HA -0.166 4.185 4.350 0.001 0.000 0.193 35 E C 2.249 178.832 176.600 -0.028 0.000 0.985 35 E CA 0.971 57.349 56.400 -0.037 0.000 0.814 35 E CB 0.058 29.732 29.700 -0.045 0.000 0.752 35 E HN 0.513 nan 8.360 nan 0.000 0.466 36 I N 0.341 120.891 120.570 -0.034 0.000 2.333 36 I HA -0.098 4.073 4.170 0.001 0.000 0.246 36 I C 0.940 177.058 176.117 0.002 0.000 1.106 36 I CA 0.510 61.799 61.300 -0.019 0.000 1.411 36 I CB 0.299 38.282 38.000 -0.027 0.000 1.082 36 I HN -0.078 nan 8.210 nan 0.000 0.420 37 A N 0.315 123.141 122.820 0.011 0.000 2.876 37 A HA 0.449 4.770 4.320 0.001 0.000 0.309 37 A C -2.034 175.576 177.584 0.043 0.000 1.168 37 A CA -0.939 51.120 52.037 0.037 0.000 0.762 37 A CB 0.038 19.083 19.000 0.074 0.000 1.262 37 A HN -0.080 nan 8.150 nan 0.000 0.435 38 P HA -0.198 nan 4.420 nan 0.000 0.217 38 P C 1.640 178.965 177.300 0.042 0.000 1.148 38 P CA 2.026 65.142 63.100 0.027 0.000 0.828 38 P CB 0.234 31.943 31.700 0.015 0.000 0.783 39 A N 0.053 122.902 122.820 0.049 0.000 2.125 39 A HA -0.027 4.294 4.320 0.001 0.000 0.219 39 A C 2.288 179.917 177.584 0.075 0.000 1.156 39 A CA 1.631 53.700 52.037 0.054 0.000 0.671 39 A CB -1.360 17.672 19.000 0.055 0.000 0.794 39 A HN 0.221 nan 8.150 nan 0.000 0.459 40 A N -0.044 122.841 122.820 0.108 0.000 2.067 40 A HA -0.117 4.204 4.320 0.001 0.000 0.219 40 A C 1.997 179.686 177.584 0.175 0.000 1.158 40 A CA 1.695 53.819 52.037 0.145 0.000 0.661 40 A CB -0.443 18.686 19.000 0.216 0.000 0.801 40 A HN 0.579 nan 8.150 nan 0.000 0.452 41 K N 0.187 120.668 120.400 0.136 0.000 2.107 41 K HA -0.253 4.068 4.320 0.001 0.000 0.211 41 K C 1.039 177.666 176.600 0.045 0.000 1.049 41 K CA 2.003 58.352 56.287 0.102 0.000 0.927 41 K CB -0.297 32.225 32.500 0.037 0.000 0.714 41 K HN 0.503 nan 8.250 nan 0.000 0.452 42 D N 0.477 120.876 120.400 -0.001 0.000 2.310 42 D HA -0.125 4.516 4.640 0.001 0.000 0.212 42 D C 1.794 178.008 176.300 -0.143 0.000 0.965 42 D CA 0.851 54.817 54.000 -0.058 0.000 0.879 42 D CB 0.062 40.839 40.800 -0.039 0.000 0.921 42 D HN 0.331 nan 8.370 nan 0.000 0.510 43 L N -0.565 120.513 121.223 -0.243 0.000 2.395 43 L HA 0.014 4.354 4.340 0.001 0.000 0.218 43 L C 0.373 176.843 176.870 -0.666 0.000 1.130 43 L CA 0.369 54.911 54.840 -0.496 0.000 0.826 43 L CB -0.109 41.482 42.059 -0.780 0.000 0.941 43 L HN -0.150 nan 8.230 nan 0.000 0.451 44 F N -0.405 119.331 119.950 -0.357 0.000 2.385 44 F HA 0.167 4.695 4.527 0.001 0.000 0.360 44 F C 1.622 177.004 175.800 -0.696 0.000 1.122 44 F CA -0.586 56.993 58.000 -0.702 0.000 1.090 44 F CB 1.175 39.527 39.000 -1.079 0.000 1.150 44 F HN -0.104 nan 8.300 nan 0.000 0.472 45 S N 2.575 118.018 115.700 -0.428 0.000 2.383 45 S HA -0.292 4.179 4.470 0.001 0.000 0.229 45 S C 1.652 176.159 174.600 -0.154 0.000 1.030 45 S CA 1.467 59.544 58.200 -0.205 0.000 1.002 45 S CB -0.977 62.193 63.200 -0.051 0.000 0.829 45 S HN 0.644 nan 8.310 nan 0.000 0.467 46 F N 0.690 120.626 119.950 -0.023 0.000 2.748 46 F HA 0.456 4.984 4.527 0.001 0.000 0.299 46 F C 1.536 177.274 175.800 -0.102 0.000 1.154 46 F CA -0.284 57.676 58.000 -0.066 0.000 1.446 46 F CB -0.536 38.408 39.000 -0.094 0.000 1.112 46 F HN 0.110 nan 8.300 nan 0.000 0.584 47 L N 0.036 121.145 121.223 -0.191 0.000 2.347 47 L HA 0.172 4.513 4.340 0.001 0.000 0.196 47 L C 0.977 177.806 176.870 -0.069 0.000 1.072 47 L CA -0.170 54.601 54.840 -0.115 0.000 0.817 47 L CB -0.412 41.528 42.059 -0.198 0.000 1.029 47 L HN -0.184 nan 8.230 nan 0.000 0.478 48 K N 1.353 121.694 120.400 -0.098 0.000 2.548 48 K HA -0.024 4.297 4.320 0.001 0.000 0.277 48 K C 1.067 177.647 176.600 -0.033 0.000 1.001 48 K CA 0.849 57.099 56.287 -0.062 0.000 1.102 48 K CB -0.185 32.270 32.500 -0.075 0.000 0.848 48 K HN 0.451 nan 8.250 nan 0.000 0.487 49 G N 1.727 110.514 108.800 -0.021 0.000 2.205 49 G HA2 -0.338 3.623 3.960 0.001 0.000 0.261 49 G HA3 -0.338 3.623 3.960 0.001 0.000 0.261 49 G C 0.371 175.269 174.900 -0.003 0.000 0.980 49 G CA 0.683 45.776 45.100 -0.010 0.000 0.632 49 G HN 0.815 nan 8.290 nan 0.000 0.533 50 T N -2.120 112.432 114.554 -0.002 0.000 2.849 50 T HA 0.693 5.044 4.350 0.001 0.000 0.284 50 T C 1.254 175.957 174.700 0.006 0.000 1.004 50 T CA 0.817 62.921 62.100 0.006 0.000 1.021 50 T CB 1.908 70.784 68.868 0.014 0.000 1.013 50 T HN 0.528 nan 8.240 nan 0.000 0.527 51 S N 0.401 116.107 115.700 0.011 0.000 2.412 51 S HA 0.159 4.630 4.470 0.001 0.000 0.223 51 S C 0.286 174.896 174.600 0.016 0.000 1.048 51 S CA 0.201 58.408 58.200 0.011 0.000 0.954 51 S CB -0.334 62.872 63.200 0.011 0.000 0.840 51 S HN 0.834 nan 8.310 nan 0.000 0.503 52 E N 0.192 120.408 120.200 0.026 0.000 2.320 52 E HA 0.494 4.845 4.350 0.001 0.000 0.264 52 E C -1.296 175.339 176.600 0.059 0.000 0.923 52 E CA -0.872 55.554 56.400 0.043 0.000 0.796 52 E CB 1.780 31.517 29.700 0.062 0.000 1.262 52 E HN -0.012 nan 8.360 nan 0.000 0.428 53 V N 3.434 123.394 119.914 0.077 0.000 2.485 53 V HA 0.096 4.217 4.120 0.001 0.000 0.287 53 V C -1.914 174.296 176.094 0.194 0.000 1.022 53 V CA -1.137 61.220 62.300 0.096 0.000 1.067 53 V CB -0.291 31.543 31.823 0.019 0.000 0.967 53 V HN 0.584 nan 8.190 nan 0.000 0.479 54 P HA 0.081 nan 4.420 nan 0.000 0.266 54 P C 0.106 177.462 177.300 0.094 0.000 1.195 54 P CA 0.054 63.200 63.100 0.076 0.000 0.768 54 P CB 0.628 32.352 31.700 0.040 0.000 0.838 55 Q N 1.562 121.325 119.800 -0.061 0.000 2.373 55 Q HA 0.058 4.399 4.340 0.001 0.000 0.210 55 Q C 0.054 175.974 176.000 -0.133 0.000 0.913 55 Q CA 0.912 56.575 55.803 -0.234 0.000 0.911 55 Q CB 0.008 28.528 28.738 -0.364 0.000 1.040 55 Q HN 0.578 nan 8.270 nan 0.000 0.521 56 N N 1.299 119.949 118.700 -0.084 0.000 2.599 56 N HA 0.085 4.826 4.740 0.001 0.000 0.309 56 N C -1.169 174.308 175.510 -0.054 0.000 1.743 56 N CA -0.130 52.877 53.050 -0.072 0.000 0.918 56 N CB 0.573 39.017 38.487 -0.071 0.000 1.339 56 N HN 0.032 nan 8.380 nan 0.000 0.493 57 N N 1.638 120.305 118.700 -0.056 0.000 2.437 57 N HA 0.202 4.943 4.740 0.001 0.000 0.259 57 N C -1.811 173.645 175.510 -0.090 0.000 0.983 57 N CA -1.883 51.127 53.050 -0.066 0.000 0.937 57 N CB 1.695 40.139 38.487 -0.072 0.000 1.122 57 N HN 0.071 nan 8.380 nan 0.000 0.499 58 P HA -0.058 nan 4.420 nan 0.000 0.221 58 P C 0.689 177.947 177.300 -0.069 0.000 1.150 58 P CA 1.035 64.104 63.100 -0.051 0.000 0.800 58 P CB 0.761 32.448 31.700 -0.022 0.000 0.787 59 E N -0.090 120.044 120.200 -0.110 0.000 2.028 59 E HA -0.115 4.236 4.350 0.001 0.000 0.191 59 E C 2.177 178.503 176.600 -0.456 0.000 0.988 59 E CA 0.581 56.892 56.400 -0.148 0.000 0.799 59 E CB -0.605 29.058 29.700 -0.062 0.000 0.755 59 E HN 0.143 nan 8.360 nan 0.000 0.447 60 L N 1.285 122.025 121.223 -0.805 0.000 1.990 60 L HA -0.315 4.025 4.340 0.001 0.000 0.213 60 L C 2.458 179.186 176.870 -0.237 0.000 1.072 60 L CA 1.690 55.895 54.840 -1.058 0.000 0.755 60 L CB -0.157 41.488 42.059 -0.691 0.000 0.889 60 L HN 0.145 nan 8.230 nan 0.000 0.432 61 Q N -0.427 119.311 119.800 -0.104 0.000 2.030 61 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 61 Q C 2.312 178.370 176.000 0.097 0.000 0.986 61 Q CA 1.901 57.721 55.803 0.028 0.000 0.843 61 Q CB -0.427 28.302 28.738 -0.015 0.000 0.904 61 Q HN 0.738 nan 8.270 nan 0.000 0.420 62 A N 0.260 123.123 122.820 0.071 0.000 1.933 62 A HA -0.261 4.060 4.320 0.001 0.000 0.218 62 A C 1.758 179.470 177.584 0.212 0.000 1.175 62 A CA 1.889 54.003 52.037 0.127 0.000 0.628 62 A CB -0.837 18.218 19.000 0.092 0.000 0.814 62 A HN 0.536 nan 8.150 nan 0.000 0.444 63 H N -0.454 118.700 119.070 0.140 0.000 2.256 63 H HA 0.008 4.565 4.556 0.001 0.000 0.299 63 H C 2.275 177.817 175.328 0.357 0.000 1.071 63 H CA 2.000 58.214 56.048 0.276 0.000 1.280 63 H CB -0.169 29.808 29.762 0.359 0.000 1.370 63 H HN 0.395 nan 8.280 nan 0.000 0.490 64 A N 0.263 123.508 122.820 0.708 0.000 1.933 64 A HA -0.097 4.224 4.320 0.001 0.000 0.218 64 A C 2.627 180.501 177.584 0.482 0.000 1.175 64 A CA 1.489 53.871 52.037 0.574 0.000 0.628 64 A CB -1.464 17.897 19.000 0.601 0.000 0.814 64 A HN 0.671 nan 8.150 nan 0.000 0.444 65 G N -0.071 108.987 108.800 0.430 0.000 2.446 65 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 65 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 65 G C 1.667 176.825 174.900 0.431 0.000 1.168 65 G CA 1.251 46.631 45.100 0.467 0.000 0.771 65 G HN 0.591 nan 8.290 nan 0.000 0.551 66 K N -0.086 120.494 120.400 0.300 0.000 2.057 66 K HA -0.011 4.310 4.320 0.001 0.000 0.207 66 K C 2.564 179.273 176.600 0.180 0.000 1.049 66 K CA 1.052 57.464 56.287 0.208 0.000 0.931 66 K CB -0.342 32.226 32.500 0.114 0.000 0.714 66 K HN 0.214 nan 8.250 nan 0.000 0.440 67 V N 0.761 120.786 119.914 0.184 0.000 2.255 67 V HA -0.247 3.874 4.120 0.001 0.000 0.247 67 V C 1.979 178.100 176.094 0.045 0.000 1.051 67 V CA 1.802 64.154 62.300 0.087 0.000 1.018 67 V CB -0.523 31.333 31.823 0.056 0.000 0.641 67 V HN 0.161 nan 8.190 nan 0.000 0.445 68 F N 0.356 120.299 119.950 -0.012 0.000 2.134 68 F HA -0.134 4.394 4.527 0.001 0.000 0.299 68 F C 2.459 178.385 175.800 0.210 0.000 1.097 68 F CA 2.049 60.059 58.000 0.017 0.000 1.264 68 F CB -0.391 38.350 39.000 -0.431 0.000 1.001 68 F HN 0.016 nan 8.300 nan 0.000 0.479 69 K N 0.494 121.122 120.400 0.379 0.000 2.097 69 K HA -0.141 4.180 4.320 0.001 0.000 0.205 69 K C 1.993 178.571 176.600 -0.035 0.000 1.050 69 K CA 1.087 57.435 56.287 0.103 0.000 0.938 69 K CB -0.242 32.367 32.500 0.182 0.000 0.718 69 K HN 0.273 nan 8.250 nan 0.000 0.442 70 L N 0.289 121.518 121.223 0.009 0.000 2.093 70 L HA -0.147 4.194 4.340 0.001 0.000 0.208 70 L C 2.270 179.083 176.870 -0.095 0.000 1.085 70 L CA 0.600 55.403 54.840 -0.061 0.000 0.755 70 L CB -0.208 41.837 42.059 -0.023 0.000 0.904 70 L HN -0.002 nan 8.230 nan 0.000 0.435 71 V N -0.836 119.069 119.914 -0.014 0.000 2.358 71 V HA -0.312 3.809 4.120 0.001 0.000 0.246 71 V C 2.256 178.269 176.094 -0.134 0.000 1.047 71 V CA 1.785 64.082 62.300 -0.005 0.000 1.035 71 V CB -0.718 31.216 31.823 0.186 0.000 0.658 71 V HN 0.465 nan 8.190 nan 0.000 0.452 72 Y N 1.718 121.858 120.300 -0.265 0.000 2.165 72 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 72 Y C 2.348 178.021 175.900 -0.379 0.000 1.155 72 Y CA 1.991 59.814 58.100 -0.461 0.000 1.164 72 Y CB -0.464 37.664 38.460 -0.552 0.000 0.978 72 Y HN 0.382 nan 8.280 nan 0.000 0.513 73 E N 0.177 119.862 120.200 -0.858 0.000 2.150 73 E HA -0.111 4.240 4.350 0.001 0.000 0.193 73 E C 2.390 178.711 176.600 -0.465 0.000 0.985 73 E CA 0.821 56.749 56.400 -0.785 0.000 0.814 73 E CB -0.273 29.120 29.700 -0.512 0.000 0.752 73 E HN 0.595 nan 8.360 nan 0.000 0.466 74 A N 1.563 124.183 122.820 -0.333 0.000 1.902 74 A HA -0.151 4.170 4.320 0.001 0.000 0.217 74 A C 2.396 179.835 177.584 -0.242 0.000 1.181 74 A CA 1.668 53.563 52.037 -0.236 0.000 0.623 74 A CB -0.656 18.238 19.000 -0.177 0.000 0.818 74 A HN 0.300 nan 8.150 nan 0.000 0.443 75 A N 0.222 122.869 122.820 -0.287 0.000 1.865 75 A HA -0.123 4.198 4.320 0.001 0.000 0.217 75 A C 2.016 179.459 177.584 -0.236 0.000 1.191 75 A CA 1.807 53.687 52.037 -0.261 0.000 0.623 75 A CB -0.550 18.255 19.000 -0.325 0.000 0.826 75 A HN 0.424 nan 8.150 nan 0.000 0.444 76 I N -0.225 120.162 120.570 -0.305 0.000 2.252 76 I HA -0.239 3.932 4.170 0.001 0.000 0.245 76 I C 2.629 178.630 176.117 -0.194 0.000 1.102 76 I CA 1.923 63.076 61.300 -0.245 0.000 1.385 76 I CB -1.576 36.232 38.000 -0.320 0.000 1.064 76 I HN 0.578 nan 8.210 nan 0.000 0.414 77 Q N 0.850 120.526 119.800 -0.207 0.000 2.124 77 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 77 Q C 2.410 178.338 176.000 -0.120 0.000 0.977 77 Q CA 1.232 56.944 55.803 -0.151 0.000 0.850 77 Q CB 0.016 28.662 28.738 -0.154 0.000 0.901 77 Q HN 0.464 nan 8.270 nan 0.000 0.429 78 L N 0.586 121.735 121.223 -0.123 0.000 2.141 78 L HA -0.154 4.187 4.340 0.001 0.000 0.209 78 L C 2.652 179.471 176.870 -0.084 0.000 1.094 78 L CA 1.029 55.812 54.840 -0.096 0.000 0.763 78 L CB -0.309 41.694 42.059 -0.094 0.000 0.908 78 L HN 0.328 nan 8.230 nan 0.000 0.437 79 E N -0.010 120.133 120.200 -0.095 0.000 2.076 79 E HA -0.118 4.232 4.350 0.001 0.000 0.190 79 E C 2.167 178.728 176.600 -0.065 0.000 0.979 79 E CA 1.107 57.461 56.400 -0.077 0.000 0.807 79 E CB 0.231 29.884 29.700 -0.079 0.000 0.761 79 E HN 0.274 nan 8.360 nan 0.000 0.454 80 V N 0.891 120.761 119.914 -0.072 0.000 2.488 80 V HA -0.159 3.962 4.120 0.001 0.000 0.246 80 V C 2.531 178.592 176.094 -0.055 0.000 1.046 80 V CA 2.228 64.492 62.300 -0.061 0.000 1.053 80 V CB -0.402 31.379 31.823 -0.070 0.000 0.679 80 V HN 0.480 nan 8.190 nan 0.000 0.458 81 T N -4.112 110.406 114.554 -0.061 0.000 2.978 81 T HA 0.349 4.700 4.350 0.001 0.000 0.248 81 T C 1.572 176.242 174.700 -0.049 0.000 1.018 81 T CA 1.130 63.198 62.100 -0.054 0.000 1.026 81 T CB 0.986 69.819 68.868 -0.059 0.000 1.032 81 T HN 0.932 nan 8.240 nan 0.000 0.485 82 G N 0.964 109.732 108.800 -0.055 0.000 2.176 82 G HA2 -0.142 3.819 3.960 0.001 0.000 0.253 82 G HA3 -0.142 3.819 3.960 0.001 0.000 0.253 82 G C 0.203 175.072 174.900 -0.051 0.000 0.979 82 G CA 0.526 45.596 45.100 -0.050 0.000 0.641 82 G HN 1.694 nan 8.290 nan 0.000 0.530 83 V N -3.733 116.146 119.914 -0.059 0.000 3.165 83 V HA 0.919 5.040 4.120 0.001 0.000 0.309 83 V C -0.166 175.883 176.094 -0.075 0.000 1.267 83 V CA -0.981 61.283 62.300 -0.061 0.000 1.067 83 V CB 2.114 33.905 31.823 -0.054 0.000 1.082 83 V HN 0.664 nan 8.190 nan 0.000 0.451 84 V N 1.302 121.170 119.914 -0.076 0.000 2.384 84 V HA 0.489 4.610 4.120 0.001 0.000 0.287 84 V C -0.004 176.045 176.094 -0.074 0.000 1.020 84 V CA -0.514 61.734 62.300 -0.087 0.000 0.850 84 V CB 1.442 33.207 31.823 -0.096 0.000 0.987 84 V HN 0.751 nan 8.190 nan 0.000 0.436 85 V N 4.223 124.093 119.914 -0.073 0.000 2.530 85 V HA 0.190 4.310 4.120 0.001 0.000 0.282 85 V C 0.709 176.770 176.094 -0.056 0.000 1.048 85 V CA -0.222 62.042 62.300 -0.060 0.000 0.997 85 V CB 1.400 33.189 31.823 -0.057 0.000 0.987 85 V HN 0.957 nan 8.190 nan 0.000 0.477 86 T N 5.078 119.604 114.554 -0.048 0.000 2.776 86 T HA 0.280 4.631 4.350 0.001 0.000 0.292 86 T C -0.046 174.634 174.700 -0.033 0.000 0.921 86 T CA -0.594 61.481 62.100 -0.041 0.000 1.038 86 T CB -0.026 68.820 68.868 -0.037 0.000 0.910 86 T HN 0.892 nan 8.240 nan 0.000 0.536 87 D N 2.483 122.865 120.400 -0.030 0.000 2.595 87 D HA 0.530 5.171 4.640 0.001 0.000 0.268 87 D C 1.366 177.659 176.300 -0.013 0.000 1.181 87 D CA -0.974 53.013 54.000 -0.022 0.000 1.085 87 D CB 0.307 41.091 40.800 -0.026 0.000 1.186 87 D HN 0.279 nan 8.370 nan 0.000 0.621 88 A N -0.674 122.141 122.820 -0.009 0.000 1.968 88 A HA -0.065 4.256 4.320 0.001 0.000 0.217 88 A C 2.092 179.679 177.584 0.005 0.000 1.169 88 A CA 1.779 53.815 52.037 -0.001 0.000 0.638 88 A CB -1.182 17.818 19.000 0.000 0.000 0.812 88 A HN 0.608 nan 8.150 nan 0.000 0.446 89 T N 0.470 115.025 114.554 0.002 0.000 2.759 89 T HA -0.086 4.265 4.350 0.001 0.000 0.269 89 T C 1.674 176.386 174.700 0.019 0.000 1.042 89 T CA 1.538 63.644 62.100 0.009 0.000 1.140 89 T CB -0.326 68.543 68.868 0.001 0.000 0.864 89 T HN 0.404 nan 8.240 nan 0.000 0.455 90 L N -0.048 121.180 121.223 0.009 0.000 2.270 90 L HA 0.070 4.411 4.340 0.001 0.000 0.210 90 L C 2.463 179.349 176.870 0.027 0.000 1.104 90 L CA 0.908 55.758 54.840 0.015 0.000 0.804 90 L CB -0.353 41.699 42.059 -0.013 0.000 0.937 90 L HN 0.193 nan 8.230 nan 0.000 0.450 91 K N 0.366 120.776 120.400 0.018 0.000 2.057 91 K HA -0.181 4.140 4.320 0.001 0.000 0.207 91 K C 1.875 178.498 176.600 0.038 0.000 1.049 91 K CA 1.624 57.924 56.287 0.021 0.000 0.931 91 K CB -0.181 32.325 32.500 0.011 0.000 0.714 91 K HN 0.121 nan 8.250 nan 0.000 0.440 92 N N 0.941 119.663 118.700 0.037 0.000 2.120 92 N HA -0.093 4.647 4.740 0.001 0.000 0.188 92 N C 1.528 177.079 175.510 0.068 0.000 1.024 92 N CA 0.963 54.038 53.050 0.042 0.000 0.852 92 N CB -0.035 38.471 38.487 0.031 0.000 1.003 92 N HN 0.061 nan 8.380 nan 0.000 0.424 93 L N -0.706 120.576 121.223 0.098 0.000 2.141 93 L HA -0.022 4.318 4.340 0.001 0.000 0.209 93 L C 2.329 179.369 176.870 0.284 0.000 1.094 93 L CA 1.151 56.109 54.840 0.197 0.000 0.763 93 L CB -0.897 41.298 42.059 0.228 0.000 0.908 93 L HN 0.312 nan 8.230 nan 0.000 0.437 94 G N -0.548 108.350 108.800 0.164 0.000 2.421 94 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 94 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 94 G C 1.721 176.708 174.900 0.145 0.000 1.171 94 G CA 0.962 46.153 45.100 0.151 0.000 0.775 94 G HN 0.376 nan 8.290 nan 0.000 0.543 95 S N 0.152 115.909 115.700 0.095 0.000 2.355 95 S HA -0.101 4.370 4.470 0.001 0.000 0.222 95 S C 2.482 177.116 174.600 0.056 0.000 1.031 95 S CA 1.040 59.279 58.200 0.065 0.000 0.993 95 S CB -0.453 62.771 63.200 0.041 0.000 0.859 95 S HN 0.163 nan 8.310 nan 0.000 0.453 96 V N 1.990 121.925 119.914 0.035 0.000 2.250 96 V HA -0.314 3.807 4.120 0.001 0.000 0.253 96 V C 2.193 178.235 176.094 -0.087 0.000 1.065 96 V CA 2.296 64.568 62.300 -0.047 0.000 1.039 96 V CB -0.919 30.834 31.823 -0.116 0.000 0.647 96 V HN 0.518 nan 8.190 nan 0.000 0.446 97 H N -1.121 117.983 119.070 0.057 0.000 2.357 97 H HA -0.094 4.463 4.556 0.001 0.000 0.301 97 H C 2.127 177.487 175.328 0.053 0.000 1.082 97 H CA 1.684 57.767 56.048 0.058 0.000 1.342 97 H CB -0.338 29.497 29.762 0.121 0.000 1.389 97 H HN 0.253 nan 8.280 nan 0.000 0.511 98 V N -0.185 119.826 119.914 0.163 0.000 2.332 98 V HA -0.278 3.843 4.120 0.001 0.000 0.248 98 V C 2.327 178.454 176.094 0.055 0.000 1.055 98 V CA 2.036 64.400 62.300 0.106 0.000 1.038 98 V CB -0.585 31.290 31.823 0.088 0.000 0.651 98 V HN 0.401 nan 8.190 nan 0.000 0.450 99 S N -0.337 115.380 115.700 0.029 0.000 2.383 99 S HA -0.160 4.311 4.470 0.001 0.000 0.229 99 S C 1.735 176.322 174.600 -0.022 0.000 1.030 99 S CA 1.226 59.427 58.200 0.001 0.000 1.002 99 S CB -0.217 62.977 63.200 -0.011 0.000 0.829 99 S HN 0.494 nan 8.310 nan 0.000 0.467 100 K N 0.531 120.903 120.400 -0.046 0.000 2.417 100 K HA 0.266 4.587 4.320 0.001 0.000 0.196 100 K C 1.053 177.602 176.600 -0.085 0.000 1.023 100 K CA 0.480 56.711 56.287 -0.093 0.000 1.122 100 K CB -0.486 31.915 32.500 -0.164 0.000 0.850 100 K HN 0.388 nan 8.250 nan 0.000 0.521 101 G N 1.301 110.088 108.800 -0.021 0.000 2.225 101 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 101 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 101 G C 0.028 174.968 174.900 0.067 0.000 1.060 101 G CA 0.157 45.271 45.100 0.023 0.000 0.833 101 G HN 0.121 nan 8.290 nan 0.000 0.498 102 V N -0.028 119.930 119.914 0.075 0.000 2.607 102 V HA 0.768 4.888 4.120 0.001 0.000 0.289 102 V C 0.797 177.095 176.094 0.340 0.000 1.053 102 V CA 0.283 62.664 62.300 0.136 0.000 0.996 102 V CB 1.439 33.330 31.823 0.112 0.000 0.995 102 V HN 1.308 nan 8.190 nan 0.000 0.476 103 A N 2.530 125.692 122.820 0.569 0.000 2.479 103 A HA 0.624 4.945 4.320 0.001 0.000 0.296 103 A C 0.527 178.360 177.584 0.416 0.000 1.121 103 A CA -0.518 51.724 52.037 0.343 0.000 0.743 103 A CB 1.126 20.216 19.000 0.151 0.000 1.323 103 A HN 0.706 nan 8.150 nan 0.000 0.415 104 D N 0.916 121.483 120.400 0.279 0.000 2.116 104 D HA -0.145 4.496 4.640 0.001 0.000 0.193 104 D C 1.925 178.417 176.300 0.319 0.000 0.998 104 D CA 2.339 56.497 54.000 0.263 0.000 0.836 104 D CB -0.214 40.627 40.800 0.067 0.000 0.951 104 D HN 0.656 nan 8.370 nan 0.000 0.449 105 A N -0.462 122.442 122.820 0.140 0.000 2.248 105 A HA -0.125 4.196 4.320 0.001 0.000 0.210 105 A C 1.403 179.024 177.584 0.061 0.000 1.174 105 A CA 0.906 52.984 52.037 0.069 0.000 0.750 105 A CB -0.794 18.184 19.000 -0.036 0.000 0.780 105 A HN 0.375 nan 8.150 nan 0.000 0.478 106 H N -2.542 116.630 119.070 0.170 0.000 2.512 106 H HA 0.085 4.642 4.556 0.001 0.000 0.279 106 H C 1.302 176.674 175.328 0.073 0.000 0.999 106 H CA 1.050 57.147 56.048 0.081 0.000 1.283 106 H CB -0.078 29.671 29.762 -0.022 0.000 1.421 106 H HN 0.574 nan 8.280 nan 0.000 0.554 107 F N 0.685 120.784 119.950 0.248 0.000 2.216 107 F HA -0.084 4.444 4.527 0.001 0.000 0.300 107 F C -0.649 175.298 175.800 0.245 0.000 1.085 107 F CA 0.711 58.874 58.000 0.271 0.000 1.326 107 F CB -1.002 38.126 39.000 0.214 0.000 1.027 107 F HN 0.193 nan 8.300 nan 0.000 0.497 108 P HA -0.104 nan 4.420 nan 0.000 0.219 108 P C 1.858 179.195 177.300 0.061 0.000 1.150 108 P CA 1.079 64.263 63.100 0.140 0.000 0.814 108 P CB -0.007 31.761 31.700 0.115 0.000 0.787 109 V N -0.315 119.654 119.914 0.092 0.000 2.261 109 V HA -0.202 3.918 4.120 0.001 0.000 0.246 109 V C 2.441 178.542 176.094 0.011 0.000 1.047 109 V CA 1.868 64.200 62.300 0.054 0.000 1.015 109 V CB -1.302 30.583 31.823 0.103 0.000 0.642 109 V HN -0.030 nan 8.190 nan 0.000 0.446 110 V N -0.039 119.907 119.914 0.054 0.000 2.427 110 V HA -0.246 3.875 4.120 0.001 0.000 0.248 110 V C 2.424 178.436 176.094 -0.137 0.000 1.051 110 V CA 2.113 64.457 62.300 0.074 0.000 1.048 110 V CB -0.703 31.250 31.823 0.217 0.000 0.666 110 V HN 0.571 nan 8.190 nan 0.000 0.456 111 K N 0.217 120.367 120.400 -0.418 0.000 2.001 111 K HA -0.254 4.067 4.320 0.001 0.000 0.214 111 K C 2.168 178.564 176.600 -0.340 0.000 1.050 111 K CA 1.959 57.770 56.287 -0.794 0.000 0.934 111 K CB -0.167 31.929 32.500 -0.674 0.000 0.718 111 K HN 0.394 nan 8.250 nan 0.000 0.443 112 E N 0.161 120.262 120.200 -0.165 0.000 2.110 112 E HA -0.177 4.173 4.350 0.001 0.000 0.193 112 E C 1.930 178.494 176.600 -0.060 0.000 0.988 112 E CA 1.203 57.552 56.400 -0.085 0.000 0.804 112 E CB -0.240 29.430 29.700 -0.049 0.000 0.745 112 E HN 0.476 nan 8.360 nan 0.000 0.458 113 A N 1.129 123.921 122.820 -0.047 0.000 1.930 113 A HA -0.101 4.219 4.320 0.001 0.000 0.217 113 A C 2.328 180.009 177.584 0.162 0.000 1.175 113 A CA 0.834 52.878 52.037 0.012 0.000 0.627 113 A CB -0.546 18.377 19.000 -0.128 0.000 0.815 113 A HN 0.147 nan 8.150 nan 0.000 0.443 114 I N -0.199 120.414 120.570 0.072 0.000 2.179 114 I HA -0.272 3.899 4.170 0.001 0.000 0.242 114 I C 2.354 178.392 176.117 -0.132 0.000 1.088 114 I CA 1.211 62.432 61.300 -0.133 0.000 1.357 114 I CB -0.346 37.363 38.000 -0.485 0.000 1.051 114 I HN 0.301 nan 8.210 nan 0.000 0.409 115 L N 0.381 121.536 121.223 -0.113 0.000 2.046 115 L HA -0.216 4.124 4.340 0.001 0.000 0.208 115 L C 2.534 179.391 176.870 -0.022 0.000 1.077 115 L CA 1.513 56.321 54.840 -0.053 0.000 0.747 115 L CB -0.608 41.457 42.059 0.010 0.000 0.896 115 L HN 0.206 nan 8.230 nan 0.000 0.432 116 K N -0.636 119.752 120.400 -0.020 0.000 2.103 116 K HA -0.072 4.249 4.320 0.001 0.000 0.204 116 K C 2.094 178.687 176.600 -0.012 0.000 1.052 116 K CA 1.558 57.825 56.287 -0.034 0.000 0.945 116 K CB -0.306 32.172 32.500 -0.037 0.000 0.722 116 K HN 0.270 nan 8.250 nan 0.000 0.443 117 T N 2.474 117.063 114.554 0.059 0.000 2.622 117 T HA -0.143 4.208 4.350 0.001 0.000 0.266 117 T C 1.883 176.571 174.700 -0.021 0.000 1.047 117 T CA 1.175 63.329 62.100 0.089 0.000 1.159 117 T CB -0.180 68.872 68.868 0.307 0.000 0.863 117 T HN 0.034 nan 8.240 nan 0.000 0.422 118 I N 1.526 122.044 120.570 -0.086 0.000 2.194 118 I HA -0.180 3.991 4.170 0.001 0.000 0.246 118 I C 2.428 178.538 176.117 -0.011 0.000 1.093 118 I CA 1.498 62.702 61.300 -0.160 0.000 1.355 118 I CB -1.064 36.638 38.000 -0.496 0.000 1.046 118 I HN 0.301 nan 8.210 nan 0.000 0.413 119 K N 1.126 121.538 120.400 0.020 0.000 2.032 119 K HA -0.217 4.104 4.320 0.001 0.000 0.209 119 K C 1.987 178.551 176.600 -0.061 0.000 1.048 119 K CA 1.752 58.022 56.287 -0.030 0.000 0.927 119 K CB 0.007 32.335 32.500 -0.287 0.000 0.712 119 K HN 0.364 nan 8.250 nan 0.000 0.441 120 E N -0.226 119.931 120.200 -0.072 0.000 2.072 120 E HA -0.149 4.202 4.350 0.001 0.000 0.191 120 E C 2.029 178.589 176.600 -0.065 0.000 0.985 120 E CA 1.264 57.628 56.400 -0.059 0.000 0.801 120 E CB 0.028 29.705 29.700 -0.038 0.000 0.750 120 E HN 0.077 nan 8.360 nan 0.000 0.452 121 V N 1.495 121.325 119.914 -0.139 0.000 2.287 121 V HA -0.240 3.880 4.120 0.001 0.000 0.248 121 V C 2.499 178.551 176.094 -0.071 0.000 1.053 121 V CA 2.010 64.167 62.300 -0.239 0.000 1.027 121 V CB -0.493 31.106 31.823 -0.374 0.000 0.646 121 V HN 0.320 nan 8.190 nan 0.000 0.447 122 V N -1.997 117.925 119.914 0.014 0.000 3.406 122 V HA 0.472 4.593 4.120 0.001 0.000 0.263 122 V C 1.358 177.506 176.094 0.089 0.000 1.172 122 V CA 0.724 63.069 62.300 0.075 0.000 1.140 122 V CB -0.913 30.993 31.823 0.138 0.000 0.784 122 V HN 0.749 nan 8.190 nan 0.000 0.467 123 G N 0.958 109.799 108.800 0.068 0.000 2.574 123 G HA2 -0.260 3.701 3.960 0.001 0.000 0.286 123 G HA3 -0.260 3.701 3.960 0.001 0.000 0.286 123 G C 1.111 176.073 174.900 0.104 0.000 1.212 123 G CA 0.847 45.982 45.100 0.058 0.000 0.979 123 G HN 1.625 nan 8.290 nan 0.000 0.557 124 A N -0.246 122.624 122.820 0.084 0.000 2.225 124 A HA 0.139 4.460 4.320 0.001 0.000 0.215 124 A C 2.076 179.737 177.584 0.127 0.000 1.164 124 A CA 2.202 54.298 52.037 0.100 0.000 0.710 124 A CB -0.346 18.692 19.000 0.064 0.000 0.780 124 A HN 0.620 nan 8.150 nan 0.000 0.473 125 K N -1.936 118.542 120.400 0.131 0.000 2.459 125 K HA -0.036 4.284 4.320 0.001 0.000 0.193 125 K C 0.204 176.893 176.600 0.149 0.000 1.030 125 K CA -0.254 56.102 56.287 0.115 0.000 1.026 125 K CB 0.029 32.582 32.500 0.088 0.000 0.809 125 K HN 0.648 nan 8.250 nan 0.000 0.504 126 W N 2.616 123.933 121.300 0.028 0.000 2.231 126 W HA -0.088 4.572 4.660 0.001 0.000 0.341 126 W C 0.278 176.821 176.519 0.039 0.000 1.298 126 W CA 0.771 58.137 57.345 0.034 0.000 1.266 126 W CB 0.527 29.999 29.460 0.019 0.000 1.172 126 W HN -0.026 nan 8.180 nan 0.000 0.568 127 S N 3.098 118.289 115.700 -0.848 0.000 2.651 127 S HA 0.309 4.780 4.470 0.001 0.000 0.279 127 S C 0.293 174.105 174.600 -1.315 0.000 1.148 127 S CA -0.797 56.938 58.200 -0.775 0.000 0.837 127 S CB 1.821 64.824 63.200 -0.328 0.000 1.138 127 S HN 0.536 nan 8.310 nan 0.000 0.478 128 E N 1.129 120.903 120.200 -0.709 0.000 2.077 128 E HA -0.139 4.212 4.350 0.001 0.000 0.193 128 E C 1.729 178.144 176.600 -0.308 0.000 0.989 128 E CA 1.786 57.921 56.400 -0.442 0.000 0.800 128 E CB -0.413 29.203 29.700 -0.141 0.000 0.746 128 E HN 0.870 nan 8.360 nan 0.000 0.452 129 E N 0.497 120.551 120.200 -0.244 0.000 2.110 129 E HA -0.170 4.181 4.350 0.001 0.000 0.193 129 E C 2.063 178.587 176.600 -0.126 0.000 0.988 129 E CA 0.757 57.071 56.400 -0.143 0.000 0.804 129 E CB -0.237 29.398 29.700 -0.107 0.000 0.745 129 E HN 0.130 nan 8.360 nan 0.000 0.458 130 L N 1.407 122.508 121.223 -0.204 0.000 2.017 130 L HA -0.193 4.147 4.340 0.001 0.000 0.208 130 L C 2.070 178.966 176.870 0.043 0.000 1.073 130 L CA 2.220 57.012 54.840 -0.081 0.000 0.745 130 L CB -0.927 41.030 42.059 -0.170 0.000 0.894 130 L HN 0.292 nan 8.230 nan 0.000 0.432 131 N N -1.066 117.551 118.700 -0.139 0.000 2.084 131 N HA -0.191 4.549 4.740 0.001 0.000 0.190 131 N C 1.734 177.316 175.510 0.120 0.000 1.030 131 N CA 1.697 54.789 53.050 0.070 0.000 0.849 131 N CB 0.026 38.564 38.487 0.085 0.000 1.012 131 N HN 0.461 nan 8.380 nan 0.000 0.423 132 S N 0.859 116.583 115.700 0.041 0.000 2.359 132 S HA -0.095 4.375 4.470 0.001 0.000 0.224 132 S C 2.178 176.816 174.600 0.063 0.000 1.035 132 S CA 1.236 59.465 58.200 0.048 0.000 1.018 132 S CB -0.461 62.743 63.200 0.007 0.000 0.876 132 S HN 0.589 nan 8.310 nan 0.000 0.448 133 A N 0.807 123.653 122.820 0.043 0.000 1.865 133 A HA -0.142 4.178 4.320 0.001 0.000 0.217 133 A C 1.877 179.479 177.584 0.030 0.000 1.191 133 A CA 1.505 53.538 52.037 -0.006 0.000 0.623 133 A CB -1.219 17.744 19.000 -0.062 0.000 0.826 133 A HN 0.662 nan 8.150 nan 0.000 0.444 134 W N 0.293 121.615 121.300 0.036 0.000 2.374 134 W HA -0.090 4.570 4.660 0.001 0.000 0.288 134 W C 2.623 179.185 176.519 0.072 0.000 1.218 134 W CA 1.777 59.158 57.345 0.060 0.000 1.245 134 W CB -0.577 28.923 29.460 0.066 0.000 1.126 134 W HN 0.282 nan 8.180 nan 0.000 0.545 135 T N 0.732 115.448 114.554 0.270 0.000 2.708 135 T HA -0.208 4.143 4.350 0.001 0.000 0.266 135 T C 1.713 176.514 174.700 0.168 0.000 1.037 135 T CA 1.649 63.864 62.100 0.191 0.000 1.146 135 T CB -0.466 68.480 68.868 0.130 0.000 0.865 135 T HN 0.036 nan 8.240 nan 0.000 0.435 136 I N 1.337 121.970 120.570 0.106 0.000 2.179 136 I HA -0.183 3.988 4.170 0.001 0.000 0.242 136 I C 2.926 179.074 176.117 0.051 0.000 1.088 136 I CA 1.147 62.483 61.300 0.060 0.000 1.357 136 I CB -0.528 37.481 38.000 0.015 0.000 1.051 136 I HN 0.187 nan 8.210 nan 0.000 0.409 137 A N 0.214 123.054 122.820 0.033 0.000 1.873 137 A HA -0.319 4.002 4.320 0.001 0.000 0.218 137 A C 2.322 179.935 177.584 0.049 0.000 1.193 137 A CA 1.981 54.010 52.037 -0.014 0.000 0.629 137 A CB -1.258 17.683 19.000 -0.099 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 Y N 0.903 121.227 120.300 0.040 0.000 2.097 138 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 138 Y C 2.116 178.039 175.900 0.039 0.000 1.152 138 Y CA 2.274 60.410 58.100 0.061 0.000 1.136 138 Y CB -0.279 38.242 38.460 0.102 0.000 0.975 138 Y HN 0.364 nan 8.280 nan 0.000 0.498 139 D N -0.057 120.487 120.400 0.239 0.000 2.123 139 D HA -0.174 4.467 4.640 0.001 0.000 0.196 139 D C 2.057 178.339 176.300 -0.029 0.000 0.992 139 D CA 1.586 55.659 54.000 0.121 0.000 0.833 139 D CB -0.177 40.693 40.800 0.117 0.000 0.954 139 D HN 0.453 nan 8.370 nan 0.000 0.455 140 E N 0.092 120.269 120.200 -0.038 0.000 2.072 140 E HA -0.107 4.244 4.350 0.001 0.000 0.191 140 E C 2.208 178.735 176.600 -0.122 0.000 0.985 140 E CA 0.133 56.488 56.400 -0.075 0.000 0.801 140 E CB -0.371 29.291 29.700 -0.063 0.000 0.750 140 E HN 0.224 nan 8.360 nan 0.000 0.452 141 L N 1.144 122.275 121.223 -0.153 0.000 2.017 141 L HA -0.090 4.250 4.340 0.001 0.000 0.208 141 L C 2.217 178.942 176.870 -0.241 0.000 1.073 141 L CA 2.099 56.825 54.840 -0.191 0.000 0.745 141 L CB -0.842 41.092 42.059 -0.207 0.000 0.894 141 L HN 0.041 nan 8.230 nan 0.000 0.432 142 A N -0.357 122.260 122.820 -0.338 0.000 1.940 142 A HA -0.208 4.113 4.320 0.001 0.000 0.219 142 A C 2.289 179.643 177.584 -0.383 0.000 1.176 142 A CA 2.106 53.894 52.037 -0.414 0.000 0.631 142 A CB -0.915 17.851 19.000 -0.389 0.000 0.814 142 A HN 0.527 nan 8.150 nan 0.000 0.446 143 I N -0.499 119.924 120.570 -0.245 0.000 2.163 143 I HA -0.247 3.924 4.170 0.001 0.000 0.243 143 I C 2.346 178.353 176.117 -0.183 0.000 1.085 143 I CA 1.357 62.539 61.300 -0.197 0.000 1.347 143 I CB -0.297 37.629 38.000 -0.123 0.000 1.044 143 I HN 0.176 nan 8.210 nan 0.000 0.408 144 V N 0.937 120.757 119.914 -0.157 0.000 2.358 144 V HA -0.259 3.862 4.120 0.001 0.000 0.246 144 V C 2.261 178.281 176.094 -0.123 0.000 1.047 144 V CA 1.778 64.006 62.300 -0.119 0.000 1.035 144 V CB -0.384 31.379 31.823 -0.100 0.000 0.658 144 V HN 0.331 nan 8.190 nan 0.000 0.452 145 I N -0.377 120.101 120.570 -0.155 0.000 2.226 145 I HA -0.249 3.921 4.170 0.001 0.000 0.245 145 I C 2.507 178.532 176.117 -0.153 0.000 1.100 145 I CA 1.577 62.809 61.300 -0.114 0.000 1.374 145 I CB -0.354 37.602 38.000 -0.072 0.000 1.057 145 I HN 0.241 nan 8.210 nan 0.000 0.413 146 K N 0.663 120.878 120.400 -0.308 0.000 2.148 146 K HA -0.181 4.139 4.320 0.001 0.000 0.204 146 K C 2.219 178.735 176.600 -0.140 0.000 1.050 146 K CA 0.925 57.036 56.287 -0.293 0.000 0.942 146 K CB -0.070 32.186 32.500 -0.407 0.000 0.724 146 K HN 0.097 nan 8.250 nan 0.000 0.446 147 K N 1.110 121.436 120.400 -0.123 0.000 2.057 147 K HA -0.158 4.162 4.320 0.001 0.000 0.206 147 K C 1.337 177.911 176.600 -0.044 0.000 1.050 147 K CA 1.419 57.661 56.287 -0.074 0.000 0.935 147 K CB 0.197 32.654 32.500 -0.071 0.000 0.715 147 K HN 0.032 nan 8.250 nan 0.000 0.439 148 E N 0.317 120.494 120.200 -0.038 0.000 2.358 148 E HA -0.051 4.300 4.350 0.001 0.000 0.195 148 E C 1.939 178.549 176.600 0.017 0.000 1.010 148 E CA 0.599 56.995 56.400 -0.007 0.000 0.856 148 E CB -0.089 29.612 29.700 0.001 0.000 0.795 148 E HN 0.400 nan 8.360 nan 0.000 0.504 149 M N 0.090 119.701 119.600 0.019 0.000 2.160 149 M HA -0.118 4.362 4.480 0.001 0.000 0.264 149 M C 1.925 178.245 176.300 0.034 0.000 1.073 149 M CA 1.371 56.703 55.300 0.053 0.000 1.142 149 M CB -0.105 32.543 32.600 0.080 0.000 1.358 149 M HN -0.088 nan 8.290 nan 0.000 0.422 150 D N 0.428 120.833 120.400 0.008 0.000 2.117 150 D HA -0.185 4.456 4.640 0.001 0.000 0.197 150 D C 1.307 177.610 176.300 0.005 0.000 0.987 150 D CA 1.514 55.516 54.000 0.002 0.000 0.829 150 D CB 0.056 40.846 40.800 -0.016 0.000 0.961 150 D HN 0.210 nan 8.370 nan 0.000 0.460 151 D N -0.533 119.868 120.400 0.001 0.000 2.149 151 D HA 0.066 4.707 4.640 0.001 0.000 0.201 151 D C 1.018 177.324 176.300 0.011 0.000 0.972 151 D CA 1.100 55.101 54.000 0.002 0.000 0.835 151 D CB -0.261 40.536 40.800 -0.003 0.000 0.966 151 D HN 0.227 nan 8.370 nan 0.000 0.476 152 A N 0.461 123.294 122.820 0.020 0.000 2.840 152 A HA 0.555 4.876 4.320 0.001 0.000 0.269 152 A C 0.940 178.541 177.584 0.029 0.000 1.439 152 A CA 0.273 52.327 52.037 0.027 0.000 1.083 152 A CB -1.176 17.848 19.000 0.039 0.000 1.019 152 A HN 0.191 nan 8.150 nan 0.000 0.607 153 A N 0.000 122.834 122.820 0.023 0.000 2.254 153 A HA 0.000 4.321 4.320 0.001 0.000 0.244 153 A CA 0.000 52.050 52.037 0.022 0.000 0.836 153 A CB 0.000 19.009 19.000 0.016 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486