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 3e0j_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADQLYLENID EFVTDQNKIV TYKWLSYTLG VHVNQAKQML YDYVERKRKE DATA SEQUENCE NSGAQLHVTY LVSGSLIQNG HSCHKVAVVR EDKLEAVKSK LAVTASIHVY DATA SEQUENCE SIQKAMLKDS GPLFNTDYDI LKSNLQNCSK FSAIQCAAAV PRA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.029 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 D N -0.137 120.281 120.400 0.029 0.000 2.126 3 D HA -0.293 4.347 4.640 -0.000 0.000 0.190 3 D C 1.345 177.348 176.300 -0.495 0.000 1.001 3 D CA 2.339 56.267 54.000 -0.118 0.000 0.841 3 D CB -0.517 40.284 40.800 0.002 0.000 0.949 3 D HN 0.329 nan 8.370 nan 0.000 0.446 4 Q N -0.258 119.384 119.800 -0.263 0.000 2.389 4 Q HA -0.094 4.246 4.340 -0.000 0.000 0.213 4 Q C 1.949 177.806 176.000 -0.239 0.000 0.989 4 Q CA 0.557 56.214 55.803 -0.244 0.000 0.891 4 Q CB -0.479 28.183 28.738 -0.126 0.000 0.923 4 Q HN 0.428 nan 8.270 nan 0.000 0.455 5 L N -0.568 120.536 121.223 -0.199 0.000 1.993 5 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 5 L C 1.989 178.810 176.870 -0.081 0.000 1.074 5 L CA 1.982 56.761 54.840 -0.102 0.000 0.746 5 L CB -1.340 40.708 42.059 -0.018 0.000 0.896 5 L HN 0.473 nan 8.230 nan 0.000 0.435 6 Y N -1.252 119.056 120.300 0.015 0.000 2.315 6 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 6 Y C 2.034 177.956 175.900 0.038 0.000 1.154 6 Y CA 1.306 59.420 58.100 0.023 0.000 1.229 6 Y CB -1.475 37.010 38.460 0.042 0.000 0.980 6 Y HN 0.177 nan 8.280 nan 0.000 0.540 7 L N 0.494 121.546 121.223 -0.285 0.000 1.994 7 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 7 L C 2.603 179.508 176.870 0.059 0.000 1.071 7 L CA 1.895 56.714 54.840 -0.036 0.000 0.745 7 L CB -0.565 41.374 42.059 -0.199 0.000 0.892 7 L HN 0.273 nan 8.230 nan 0.000 0.431 8 E N -0.001 120.173 120.200 -0.043 0.000 2.038 8 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 8 E C 1.944 178.471 176.600 -0.121 0.000 1.000 8 E CA 1.205 57.575 56.400 -0.049 0.000 0.803 8 E CB -0.292 29.364 29.700 -0.074 0.000 0.750 8 E HN 0.455 nan 8.360 nan 0.000 0.448 9 N N 1.062 119.660 118.700 -0.170 0.000 2.073 9 N HA -0.233 4.507 4.740 -0.000 0.000 0.199 9 N C 2.014 177.141 175.510 -0.638 0.000 1.023 9 N CA 1.494 54.301 53.050 -0.405 0.000 0.880 9 N CB -0.415 37.953 38.487 -0.198 0.000 1.052 9 N HN 0.212 nan 8.380 nan 0.000 0.449 10 I N 0.769 121.222 120.570 -0.195 0.000 2.226 10 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 10 I C 2.077 178.085 176.117 -0.181 0.000 1.100 10 I CA 0.975 62.214 61.300 -0.101 0.000 1.374 10 I CB -0.317 37.543 38.000 -0.234 0.000 1.057 10 I HN 0.025 nan 8.210 nan 0.000 0.413 11 D N 1.183 121.558 120.400 -0.041 0.000 2.087 11 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 11 D C 2.059 178.358 176.300 -0.002 0.000 0.993 11 D CA 1.472 55.536 54.000 0.107 0.000 0.828 11 D CB -0.104 40.801 40.800 0.176 0.000 0.968 11 D HN 0.279 nan 8.370 nan 0.000 0.448 12 E N -0.919 119.218 120.200 -0.105 0.000 2.187 12 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 12 E C 2.228 178.824 176.600 -0.007 0.000 1.004 12 E CA 0.872 57.204 56.400 -0.113 0.000 0.813 12 E CB -0.209 29.352 29.700 -0.233 0.000 0.736 12 E HN 0.436 nan 8.360 nan 0.000 0.468 13 F N -0.322 119.628 119.950 0.000 0.000 2.074 13 F HA -0.192 4.335 4.527 -0.000 0.000 0.293 13 F C 2.299 178.047 175.800 -0.088 0.000 1.116 13 F CA 0.410 58.393 58.000 -0.029 0.000 1.212 13 F CB -0.205 38.784 39.000 -0.018 0.000 0.998 13 F HN -0.088 nan 8.300 nan 0.000 0.471 14 V N 0.201 120.179 119.914 0.107 0.000 2.221 14 V HA -0.270 3.850 4.120 -0.000 0.000 0.240 14 V C 2.498 178.613 176.094 0.034 0.000 1.041 14 V CA 2.361 64.672 62.300 0.019 0.000 0.991 14 V CB -1.469 30.351 31.823 -0.005 0.000 0.634 14 V HN 0.488 nan 8.190 nan 0.000 0.450 15 T N -1.594 112.993 114.554 0.056 0.000 2.643 15 T HA -0.233 4.117 4.350 -0.000 0.000 0.264 15 T C 1.673 176.393 174.700 0.034 0.000 1.045 15 T CA 1.845 63.973 62.100 0.047 0.000 1.155 15 T CB -0.564 68.342 68.868 0.063 0.000 0.863 15 T HN 0.425 nan 8.240 nan 0.000 0.420 16 D N 1.295 121.717 120.400 0.037 0.000 2.085 16 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 16 D C 2.555 178.879 176.300 0.039 0.000 0.981 16 D CA 1.162 55.181 54.000 0.031 0.000 0.834 16 D CB -0.211 40.604 40.800 0.024 0.000 0.992 16 D HN 0.561 nan 8.370 nan 0.000 0.457 17 Q N 0.102 119.941 119.800 0.064 0.000 2.311 17 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 17 Q C -0.125 175.889 176.000 0.022 0.000 0.954 17 Q CA 0.085 55.928 55.803 0.065 0.000 0.885 17 Q CB 0.279 29.098 28.738 0.135 0.000 0.963 17 Q HN 0.223 nan 8.270 nan 0.000 0.471 18 N N 1.476 120.182 118.700 0.010 0.000 2.756 18 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 18 N C -1.173 174.296 175.510 -0.069 0.000 1.062 18 N CA 0.917 53.955 53.050 -0.020 0.000 0.696 18 N CB -0.734 37.747 38.487 -0.010 0.000 0.946 18 N HN 0.294 nan 8.380 nan 0.000 0.548 19 K N 0.528 120.854 120.400 -0.123 0.000 2.156 19 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 19 K C 0.596 176.997 176.600 -0.332 0.000 0.950 19 K CA -0.669 55.453 56.287 -0.276 0.000 0.849 19 K CB 1.662 33.894 32.500 -0.447 0.000 1.100 19 K HN 0.087 nan 8.250 nan 0.000 0.434 20 I N 2.760 123.104 120.570 -0.376 0.000 2.379 20 I HA 0.053 4.223 4.170 -0.000 0.000 0.290 20 I C -0.273 175.553 176.117 -0.486 0.000 1.063 20 I CA -0.625 60.493 61.300 -0.303 0.000 1.351 20 I CB 0.914 38.800 38.000 -0.189 0.000 1.410 20 I HN 0.153 nan 8.210 nan 0.000 0.505 21 V N 6.004 125.719 119.914 -0.333 0.000 2.334 21 V HA 0.194 4.314 4.120 -0.000 0.000 0.267 21 V C 0.570 176.620 176.094 -0.073 0.000 1.040 21 V CA -0.447 61.692 62.300 -0.269 0.000 0.866 21 V CB 0.931 32.662 31.823 -0.154 0.000 1.019 21 V HN 0.842 nan 8.190 nan 0.000 0.468 22 T N 1.435 115.981 114.554 -0.013 0.000 2.902 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 22 T C 1.068 175.820 174.700 0.088 0.000 1.009 22 T CA -0.330 61.772 62.100 0.002 0.000 1.051 22 T CB 1.165 70.001 68.868 -0.053 0.000 0.999 22 T HN 0.607 nan 8.240 nan 0.000 0.474 23 Y N 1.633 121.824 120.300 -0.182 0.000 2.114 23 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 23 Y C 2.499 178.322 175.900 -0.129 0.000 1.165 23 Y CA 1.373 59.400 58.100 -0.122 0.000 1.148 23 Y CB -0.428 37.963 38.460 -0.114 0.000 0.972 23 Y HN 0.639 nan 8.280 nan 0.000 0.504 24 K N 0.104 119.852 120.400 -1.086 0.000 2.020 24 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 24 K C 2.013 178.402 176.600 -0.352 0.000 1.050 24 K CA 2.187 57.949 56.287 -0.876 0.000 0.929 24 K CB -0.719 31.375 32.500 -0.677 0.000 0.714 24 K HN 0.569 nan 8.250 nan 0.000 0.443 25 W N 1.128 122.258 121.300 -0.283 0.000 2.321 25 W HA -0.265 4.395 4.660 -0.000 0.000 0.306 25 W C 1.772 178.165 176.519 -0.210 0.000 1.217 25 W CA 1.500 58.741 57.345 -0.174 0.000 1.257 25 W CB -0.331 29.023 29.460 -0.177 0.000 1.145 25 W HN 0.198 nan 8.180 nan 0.000 0.509 26 L N 0.406 121.637 121.223 0.013 0.000 2.109 26 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 26 L C 2.760 179.418 176.870 -0.353 0.000 1.086 26 L CA 2.418 57.185 54.840 -0.120 0.000 0.760 26 L CB -1.412 40.689 42.059 0.071 0.000 0.910 26 L HN 0.065 nan 8.230 nan 0.000 0.437 27 S N -1.168 114.278 115.700 -0.424 0.000 2.359 27 S HA -0.286 4.184 4.470 -0.000 0.000 0.222 27 S C 2.073 176.117 174.600 -0.927 0.000 1.038 27 S CA 1.949 59.745 58.200 -0.672 0.000 1.051 27 S CB -0.554 62.190 63.200 -0.760 0.000 0.944 27 S HN 0.542 nan 8.310 nan 0.000 0.433 28 Y N 1.724 121.615 120.300 -0.681 0.000 2.242 28 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 28 Y C 3.058 178.618 175.900 -0.568 0.000 1.137 28 Y CA 1.472 59.227 58.100 -0.576 0.000 1.181 28 Y CB -1.272 36.966 38.460 -0.370 0.000 0.989 28 Y HN 0.286 nan 8.280 nan 0.000 0.527 29 T N 0.184 114.387 114.554 -0.585 0.000 2.708 29 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 29 T C 1.774 176.276 174.700 -0.330 0.000 1.037 29 T CA 1.420 63.133 62.100 -0.646 0.000 1.146 29 T CB -0.451 67.646 68.868 -1.286 0.000 0.865 29 T HN 0.215 nan 8.240 nan 0.000 0.435 30 L N 0.138 121.190 121.223 -0.284 0.000 2.592 30 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 30 L C 1.407 178.165 176.870 -0.186 0.000 1.127 30 L CA 0.002 54.759 54.840 -0.138 0.000 0.884 30 L CB -0.359 41.664 42.059 -0.059 0.000 1.065 30 L HN 0.423 nan 8.230 nan 0.000 0.457 31 G N 1.501 110.079 108.800 -0.370 0.000 2.353 31 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.294 31 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.294 31 G C -0.408 174.267 174.900 -0.375 0.000 1.077 31 G CA 0.119 44.975 45.100 -0.407 0.000 1.098 31 G HN 0.115 nan 8.290 nan 0.000 0.511 32 V N 1.228 120.725 119.914 -0.696 0.000 2.925 32 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 32 V C 0.683 176.634 176.094 -0.238 0.000 1.104 32 V CA -1.634 60.497 62.300 -0.281 0.000 0.954 32 V CB 1.908 33.621 31.823 -0.183 0.000 1.022 32 V HN 0.624 nan 8.190 nan 0.000 0.427 33 H N 1.897 120.952 119.070 -0.024 0.000 3.193 33 H HA -0.047 4.509 4.556 -0.000 0.000 0.306 33 H C 1.216 176.504 175.328 -0.067 0.000 0.960 33 H CA 1.560 57.630 56.048 0.036 0.000 1.375 33 H CB 1.208 30.984 29.762 0.022 0.000 1.321 33 H HN 0.530 nan 8.280 nan 0.000 0.578 34 V N 5.458 125.442 119.914 0.115 0.000 2.439 34 V HA -0.361 3.759 4.120 -0.000 0.000 0.253 34 V C 1.746 177.991 176.094 0.251 0.000 1.074 34 V CA 2.507 64.867 62.300 0.099 0.000 1.076 34 V CB -0.202 31.639 31.823 0.030 0.000 0.664 34 V HN 0.705 nan 8.190 nan 0.000 0.461 35 N N -0.366 118.591 118.700 0.427 0.000 2.148 35 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 35 N C 1.791 177.256 175.510 -0.076 0.000 1.031 35 N CA 1.696 54.759 53.050 0.022 0.000 0.848 35 N CB -0.527 37.848 38.487 -0.185 0.000 1.005 35 N HN 0.664 nan 8.380 nan 0.000 0.427 36 Q N 0.411 120.140 119.800 -0.118 0.000 2.248 36 Q HA -0.081 4.259 4.340 -0.000 0.000 0.208 36 Q C 1.646 177.580 176.000 -0.110 0.000 0.984 36 Q CA 1.479 57.205 55.803 -0.129 0.000 0.875 36 Q CB -0.033 28.636 28.738 -0.114 0.000 0.910 36 Q HN 0.373 nan 8.270 nan 0.000 0.433 37 A N 0.888 123.673 122.820 -0.059 0.000 1.898 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 37 A C 1.889 179.473 177.584 -0.001 0.000 1.181 37 A CA 1.565 53.568 52.037 -0.057 0.000 0.620 37 A CB -0.275 18.690 19.000 -0.058 0.000 0.819 37 A HN 0.367 nan 8.150 nan 0.000 0.442 38 K N -0.250 120.163 120.400 0.021 0.000 2.026 38 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 38 K C 2.271 178.896 176.600 0.041 0.000 1.048 38 K CA 1.643 57.943 56.287 0.021 0.000 0.929 38 K CB -0.276 32.131 32.500 -0.155 0.000 0.713 38 K HN 0.584 nan 8.250 nan 0.000 0.439 39 Q N 0.390 120.179 119.800 -0.018 0.000 2.135 39 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 39 Q C 2.171 178.209 176.000 0.063 0.000 0.981 39 Q CA 1.429 57.239 55.803 0.011 0.000 0.856 39 Q CB -0.158 28.542 28.738 -0.064 0.000 0.902 39 Q HN 0.358 nan 8.270 nan 0.000 0.425 40 M N 0.177 119.743 119.600 -0.058 0.000 2.086 40 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 40 M C 2.060 178.434 176.300 0.123 0.000 1.067 40 M CA 1.396 56.619 55.300 -0.129 0.000 1.116 40 M CB -0.098 32.319 32.600 -0.306 0.000 1.348 40 M HN 0.236 nan 8.290 nan 0.000 0.407 41 L N -1.409 119.888 121.223 0.122 0.000 2.042 41 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 41 L C 2.528 179.533 176.870 0.225 0.000 1.076 41 L CA 1.725 56.663 54.840 0.164 0.000 0.749 41 L CB -1.102 41.022 42.059 0.107 0.000 0.893 41 L HN 0.347 nan 8.230 nan 0.000 0.432 42 Y N 1.351 121.713 120.300 0.104 0.000 2.081 42 Y HA -0.379 4.171 4.550 -0.000 0.000 0.280 42 Y C 2.371 178.357 175.900 0.142 0.000 1.163 42 Y CA 2.265 60.432 58.100 0.113 0.000 1.135 42 Y CB -0.357 38.161 38.460 0.096 0.000 0.970 42 Y HN 0.282 nan 8.280 nan 0.000 0.498 43 D N -1.367 119.210 120.400 0.296 0.000 2.104 43 D HA -0.319 4.321 4.640 -0.000 0.000 0.194 43 D C 2.141 178.520 176.300 0.131 0.000 0.994 43 D CA 1.709 55.837 54.000 0.213 0.000 0.830 43 D CB -0.636 40.378 40.800 0.357 0.000 0.959 43 D HN 0.531 nan 8.370 nan 0.000 0.452 44 Y N 0.496 120.869 120.300 0.122 0.000 2.207 44 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 44 Y C 2.082 177.981 175.900 -0.000 0.000 1.156 44 Y CA 2.029 60.179 58.100 0.083 0.000 1.182 44 Y CB -0.387 38.149 38.460 0.128 0.000 0.979 44 Y HN 0.086 nan 8.280 nan 0.000 0.521 45 V N -1.821 118.138 119.914 0.075 0.000 2.323 45 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 45 V C 2.035 178.018 176.094 -0.186 0.000 1.041 45 V CA 2.002 64.271 62.300 -0.051 0.000 1.025 45 V CB -0.880 30.944 31.823 0.002 0.000 0.656 45 V HN 0.405 nan 8.190 nan 0.000 0.451 46 E N 0.449 120.507 120.200 -0.237 0.000 2.049 46 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 46 E C 2.476 178.975 176.600 -0.168 0.000 1.007 46 E CA 2.054 58.325 56.400 -0.215 0.000 0.809 46 E CB -0.247 29.303 29.700 -0.251 0.000 0.749 46 E HN 0.533 nan 8.360 nan 0.000 0.450 47 R N 0.976 121.367 120.500 -0.180 0.000 2.113 47 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 47 R C 2.282 178.447 176.300 -0.225 0.000 1.129 47 R CA 1.308 57.299 56.100 -0.182 0.000 0.915 47 R CB -1.121 29.060 30.300 -0.198 0.000 0.837 47 R HN 0.016 nan 8.270 nan 0.000 0.430 48 K N 0.668 120.844 120.400 -0.372 0.000 2.228 48 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 48 K C 2.095 178.584 176.600 -0.186 0.000 1.045 48 K CA 1.340 57.427 56.287 -0.333 0.000 0.931 48 K CB -0.014 32.172 32.500 -0.523 0.000 0.727 48 K HN 0.014 nan 8.250 nan 0.000 0.458 49 R N 0.196 120.601 120.500 -0.158 0.000 2.075 49 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 49 R C 2.057 178.313 176.300 -0.073 0.000 1.114 49 R CA 1.323 57.367 56.100 -0.092 0.000 0.972 49 R CB -0.247 30.009 30.300 -0.073 0.000 0.869 49 R HN 0.269 nan 8.270 nan 0.000 0.437 50 K N 0.574 120.926 120.400 -0.080 0.000 2.031 50 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 50 K C 2.018 178.583 176.600 -0.058 0.000 1.049 50 K CA 0.975 57.228 56.287 -0.058 0.000 0.939 50 K CB -0.096 32.372 32.500 -0.054 0.000 0.717 50 K HN 0.223 nan 8.250 nan 0.000 0.438 51 E N 1.200 121.354 120.200 -0.077 0.000 2.026 51 E HA -0.274 4.076 4.350 -0.000 0.000 0.206 51 E C 2.013 178.579 176.600 -0.058 0.000 1.028 51 E CA 1.561 57.918 56.400 -0.072 0.000 0.845 51 E CB -0.013 29.627 29.700 -0.099 0.000 0.772 51 E HN 0.180 nan 8.360 nan 0.000 0.462 52 N N -0.830 117.832 118.700 -0.062 0.000 2.336 52 N HA -0.058 4.682 4.740 -0.000 0.000 0.177 52 N C 0.258 175.746 175.510 -0.036 0.000 1.018 52 N CA 1.231 54.253 53.050 -0.046 0.000 0.878 52 N CB 0.398 38.856 38.487 -0.048 0.000 0.997 52 N HN 0.115 nan 8.380 nan 0.000 0.433 53 S N -2.071 113.606 115.700 -0.038 0.000 3.127 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.281 53 S C 0.582 175.171 174.600 -0.019 0.000 1.293 53 S CA 0.966 59.150 58.200 -0.026 0.000 1.156 53 S CB -1.694 61.494 63.200 -0.020 0.000 1.389 53 S HN 0.748 nan 8.310 nan 0.000 0.672 54 G N -0.557 108.228 108.800 -0.024 0.000 5.005 54 G HA2 0.508 4.468 3.960 -0.000 0.000 0.222 54 G HA3 0.508 4.468 3.960 -0.000 0.000 0.222 54 G C -0.308 174.574 174.900 -0.029 0.000 1.437 54 G CA 0.421 45.510 45.100 -0.019 0.000 0.894 54 G HN 1.032 nan 8.290 nan 0.000 0.394 55 A N 0.233 123.029 122.820 -0.040 0.000 2.388 55 A HA 0.621 4.941 4.320 -0.000 0.000 0.257 55 A C 0.733 178.277 177.584 -0.067 0.000 1.095 55 A CA -0.239 51.770 52.037 -0.047 0.000 0.791 55 A CB 0.547 19.517 19.000 -0.051 0.000 1.029 55 A HN 0.470 nan 8.150 nan 0.000 0.489 56 Q N 1.174 120.928 119.800 -0.076 0.000 2.546 56 Q HA 0.246 4.586 4.340 -0.000 0.000 0.237 56 Q C -1.384 174.505 176.000 -0.186 0.000 1.333 56 Q CA 0.192 55.910 55.803 -0.142 0.000 0.877 56 Q CB -0.350 28.327 28.738 -0.103 0.000 1.629 56 Q HN 0.542 nan 8.270 nan 0.000 0.549 57 L N 3.708 124.793 121.223 -0.231 0.000 2.438 57 L HA 0.440 4.780 4.340 -0.000 0.000 0.270 57 L C -1.809 174.972 176.870 -0.148 0.000 0.972 57 L CA -0.469 54.283 54.840 -0.147 0.000 0.831 57 L CB 2.189 44.248 42.059 -0.000 0.000 1.273 57 L HN 0.552 nan 8.230 nan 0.000 0.405 58 H N 3.320 122.423 119.070 0.056 0.000 2.489 58 H HA 0.784 5.340 4.556 -0.000 0.000 0.343 58 H C -0.992 174.365 175.328 0.048 0.000 1.086 58 H CA -0.977 55.103 56.048 0.052 0.000 1.198 58 H CB 2.171 31.959 29.762 0.043 0.000 1.490 58 H HN 0.413 nan 8.280 nan 0.000 0.504 59 V N 2.158 122.188 119.914 0.194 0.000 2.960 59 V HA 0.489 4.609 4.120 -0.000 0.000 0.315 59 V C -0.145 175.994 176.094 0.075 0.000 1.087 59 V CA -0.736 61.605 62.300 0.068 0.000 0.982 59 V CB 2.177 33.990 31.823 -0.016 0.000 1.039 59 V HN 0.981 nan 8.190 nan 0.000 0.437 60 T N 0.001 114.543 114.554 -0.021 0.000 2.916 60 T HA 0.774 5.124 4.350 -0.000 0.000 0.298 60 T C -1.386 173.308 174.700 -0.010 0.000 1.031 60 T CA -0.581 61.569 62.100 0.084 0.000 0.993 60 T CB 1.384 70.320 68.868 0.113 0.000 1.045 60 T HN 0.328 nan 8.240 nan 0.000 0.454 61 Y N 0.972 121.288 120.300 0.027 0.000 2.587 61 Y HA 0.690 5.240 4.550 -0.000 0.000 0.337 61 Y C -0.155 175.661 175.900 -0.140 0.000 1.065 61 Y CA -1.782 56.305 58.100 -0.021 0.000 1.126 61 Y CB 1.725 40.174 38.460 -0.019 0.000 1.279 61 Y HN 0.811 nan 8.280 nan 0.000 0.489 62 L N 2.663 123.828 121.223 -0.097 0.000 2.287 62 L HA 0.769 5.109 4.340 -0.000 0.000 0.287 62 L C -1.581 175.193 176.870 -0.160 0.000 1.022 62 L CA -0.685 54.007 54.840 -0.246 0.000 0.814 62 L CB 0.479 42.255 42.059 -0.473 0.000 1.217 62 L HN 0.460 nan 8.230 nan 0.000 0.420 63 V N 3.429 123.277 119.914 -0.109 0.000 2.495 63 V HA 0.682 4.802 4.120 -0.000 0.000 0.298 63 V C -0.240 175.799 176.094 -0.093 0.000 1.031 63 V CA -0.432 61.818 62.300 -0.082 0.000 0.871 63 V CB 1.562 33.338 31.823 -0.078 0.000 0.988 63 V HN 0.852 nan 8.190 nan 0.000 0.432 64 S N 2.346 117.999 115.700 -0.080 0.000 2.548 64 S HA 1.000 5.470 4.470 -0.000 0.000 0.276 64 S C -0.354 174.148 174.600 -0.162 0.000 1.129 64 S CA -0.024 58.093 58.200 -0.140 0.000 0.931 64 S CB 2.122 65.307 63.200 -0.025 0.000 1.068 64 S HN 1.629 nan 8.310 nan 0.000 0.480 65 G N 0.550 109.136 108.800 -0.356 0.000 2.428 65 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 65 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 65 G C -1.267 173.485 174.900 -0.246 0.000 1.303 65 G CA -0.260 44.713 45.100 -0.212 0.000 0.825 65 G HN 1.140 nan 8.290 nan 0.000 0.484 66 S N -0.994 114.681 115.700 -0.041 0.000 2.537 66 S HA 0.599 5.069 4.470 -0.000 0.000 0.275 66 S C -0.685 173.903 174.600 -0.020 0.000 1.272 66 S CA -0.358 57.850 58.200 0.013 0.000 1.050 66 S CB 0.924 64.159 63.200 0.058 0.000 0.961 66 S HN 1.480 nan 8.310 nan 0.000 0.496 67 L N 6.310 127.526 121.223 -0.010 0.000 2.518 67 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 67 L C -1.561 175.313 176.870 0.006 0.000 0.982 67 L CA -0.441 54.391 54.840 -0.014 0.000 0.873 67 L CB 0.942 42.982 42.059 -0.032 0.000 1.198 67 L HN 0.565 nan 8.230 nan 0.000 0.427 68 I N 4.078 124.651 120.570 0.006 0.000 2.529 68 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 68 I C 1.073 177.192 176.117 0.003 0.000 1.082 68 I CA 0.519 61.825 61.300 0.010 0.000 1.406 68 I CB 1.394 39.392 38.000 -0.004 0.000 1.405 68 I HN 0.721 nan 8.210 nan 0.000 0.548 69 Q N 2.890 122.698 119.800 0.013 0.000 2.525 69 Q HA 0.274 4.614 4.340 -0.000 0.000 0.203 69 Q C -0.212 175.782 176.000 -0.009 0.000 0.947 69 Q CA 0.729 56.537 55.803 0.008 0.000 0.881 69 Q CB 0.332 29.086 28.738 0.027 0.000 1.049 69 Q HN 0.622 nan 8.270 nan 0.000 0.600 70 N N -0.660 118.029 118.700 -0.017 0.000 2.750 70 N HA 0.375 5.115 4.740 -0.000 0.000 0.253 70 N C -0.591 174.768 175.510 -0.252 0.000 1.408 70 N CA 0.400 53.405 53.050 -0.076 0.000 0.780 70 N CB 1.571 40.045 38.487 -0.021 0.000 1.191 70 N HN 0.364 nan 8.380 nan 0.000 0.511 71 G N 0.446 109.113 108.800 -0.221 0.000 2.284 71 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.268 71 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.268 71 G C -0.191 174.518 174.900 -0.319 0.000 0.980 71 G CA 0.563 45.480 45.100 -0.305 0.000 0.631 71 G HN 0.643 nan 8.290 nan 0.000 0.548 72 H N 0.523 119.596 119.070 0.005 0.000 2.641 72 H HA 0.554 5.110 4.556 -0.000 0.000 0.295 72 H C 0.219 175.554 175.328 0.011 0.000 1.070 72 H CA 0.094 56.147 56.048 0.008 0.000 1.257 72 H CB 1.403 31.169 29.762 0.007 0.000 1.393 72 H HN 0.154 nan 8.280 nan 0.000 0.464 73 S N 3.843 119.625 115.700 0.137 0.000 2.437 73 S HA 0.053 4.523 4.470 -0.000 0.000 0.304 73 S C 0.149 174.801 174.600 0.088 0.000 1.167 73 S CA -0.680 57.573 58.200 0.088 0.000 1.106 73 S CB -0.607 62.638 63.200 0.075 0.000 1.099 73 S HN 0.707 nan 8.310 nan 0.000 0.524 74 C N 6.367 125.712 119.300 0.074 0.000 2.355 74 C HA 0.559 5.019 4.460 -0.000 0.000 0.332 74 C C 0.007 175.051 174.990 0.089 0.000 1.255 74 C CA -0.775 58.288 59.018 0.076 0.000 1.792 74 C CB -0.224 27.547 27.740 0.051 0.000 2.300 74 C HN 1.007 nan 8.230 nan 0.000 0.515 75 H N 4.300 123.379 119.070 0.015 0.000 2.646 75 H HA 0.477 5.033 4.556 -0.000 0.000 0.325 75 H C -0.327 175.005 175.328 0.008 0.000 1.075 75 H CA 0.555 56.610 56.048 0.013 0.000 1.421 75 H CB 0.549 30.321 29.762 0.016 0.000 1.461 75 H HN 0.616 nan 8.280 nan 0.000 0.525 76 K N 4.453 124.621 120.400 -0.386 0.000 2.324 76 K HA 0.406 4.726 4.320 -0.000 0.000 0.253 76 K C -1.307 175.116 176.600 -0.295 0.000 0.932 76 K CA -0.976 55.175 56.287 -0.227 0.000 0.799 76 K CB 2.612 35.024 32.500 -0.146 0.000 1.154 76 K HN 0.323 nan 8.250 nan 0.000 0.425 77 V N 1.725 121.569 119.914 -0.116 0.000 2.443 77 V HA 0.651 4.771 4.120 -0.000 0.000 0.293 77 V C -0.774 175.279 176.094 -0.069 0.000 1.021 77 V CA -0.739 61.522 62.300 -0.065 0.000 0.848 77 V CB 1.482 33.332 31.823 0.044 0.000 0.998 77 V HN 0.901 nan 8.190 nan 0.000 0.424 78 A N 4.460 127.221 122.820 -0.097 0.000 2.486 78 A HA 0.852 5.172 4.320 -0.000 0.000 0.300 78 A C -1.192 176.297 177.584 -0.159 0.000 1.048 78 A CA -0.553 51.416 52.037 -0.113 0.000 0.696 78 A CB 2.090 21.034 19.000 -0.092 0.000 1.278 78 A HN 0.564 nan 8.150 nan 0.000 0.405 79 V N 2.895 122.682 119.914 -0.211 0.000 2.364 79 V HA 0.499 4.619 4.120 -0.000 0.000 0.272 79 V C 0.278 176.285 176.094 -0.145 0.000 1.036 79 V CA -0.186 61.935 62.300 -0.297 0.000 0.880 79 V CB 0.798 32.309 31.823 -0.520 0.000 0.991 79 V HN 1.043 nan 8.190 nan 0.000 0.460 80 V N 3.033 122.905 119.914 -0.070 0.000 3.019 80 V HA 0.722 4.842 4.120 -0.000 0.000 0.317 80 V C -0.167 175.953 176.094 0.043 0.000 1.094 80 V CA -1.370 60.919 62.300 -0.018 0.000 1.000 80 V CB 1.832 33.646 31.823 -0.016 0.000 1.060 80 V HN 0.758 nan 8.190 nan 0.000 0.443 81 R N 0.708 121.226 120.500 0.030 0.000 2.490 81 R HA 0.270 4.609 4.340 -0.000 0.000 0.278 81 R C 1.372 177.729 176.300 0.095 0.000 1.069 81 R CA 0.465 56.594 56.100 0.049 0.000 1.080 81 R CB 0.737 31.036 30.300 -0.001 0.000 1.030 81 R HN 1.025 nan 8.270 nan 0.000 0.491 82 E N 2.210 122.507 120.200 0.161 0.000 2.132 82 E HA -0.390 3.960 4.350 -0.000 0.000 0.218 82 E C 0.746 177.392 176.600 0.077 0.000 1.058 82 E CA 2.536 59.070 56.400 0.222 0.000 0.882 82 E CB 0.052 29.898 29.700 0.244 0.000 0.774 82 E HN 0.801 nan 8.360 nan 0.000 0.467 83 D N 0.601 121.026 120.400 0.040 0.000 2.137 83 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 83 D C 1.598 177.886 176.300 -0.020 0.000 0.993 83 D CA 1.249 55.253 54.000 0.006 0.000 0.846 83 D CB -0.688 40.112 40.800 0.000 0.000 0.990 83 D HN 0.121 nan 8.370 nan 0.000 0.448 84 K N 0.486 120.875 120.400 -0.019 0.000 2.374 84 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 84 K C 2.121 178.689 176.600 -0.053 0.000 1.044 84 K CA 0.175 56.443 56.287 -0.031 0.000 0.933 84 K CB -0.699 31.785 32.500 -0.026 0.000 0.745 84 K HN 0.265 nan 8.250 nan 0.000 0.474 85 L N 2.044 123.222 121.223 -0.076 0.000 2.043 85 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 85 L C 1.930 178.726 176.870 -0.122 0.000 1.075 85 L CA 1.952 56.711 54.840 -0.135 0.000 0.752 85 L CB -0.550 41.328 42.059 -0.303 0.000 0.891 85 L HN 0.090 nan 8.230 nan 0.000 0.432 86 E N 0.255 120.393 120.200 -0.104 0.000 2.051 86 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 86 E C 2.235 178.799 176.600 -0.060 0.000 0.991 86 E CA 1.426 57.778 56.400 -0.079 0.000 0.799 86 E CB -0.743 28.921 29.700 -0.061 0.000 0.748 86 E HN 0.634 nan 8.360 nan 0.000 0.449 87 A N 1.334 124.124 122.820 -0.051 0.000 1.851 87 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 87 A C 2.679 180.236 177.584 -0.045 0.000 1.195 87 A CA 2.172 54.184 52.037 -0.042 0.000 0.622 87 A CB -1.004 17.974 19.000 -0.036 0.000 0.831 87 A HN 0.134 nan 8.150 nan 0.000 0.444 88 V N 0.585 120.468 119.914 -0.052 0.000 2.252 88 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 88 V C 2.543 178.603 176.094 -0.057 0.000 1.056 88 V CA 2.464 64.731 62.300 -0.055 0.000 1.022 88 V CB -0.854 30.932 31.823 -0.061 0.000 0.641 88 V HN 0.662 nan 8.190 nan 0.000 0.445 89 K N 0.518 120.879 120.400 -0.065 0.000 2.173 89 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 89 K C 2.390 178.961 176.600 -0.047 0.000 1.046 89 K CA 2.029 58.279 56.287 -0.061 0.000 0.929 89 K CB -0.209 32.249 32.500 -0.069 0.000 0.720 89 K HN 0.694 nan 8.250 nan 0.000 0.453 90 S N 0.542 116.216 115.700 -0.043 0.000 2.357 90 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 90 S C 1.622 176.203 174.600 -0.031 0.000 1.031 90 S CA 0.893 59.073 58.200 -0.034 0.000 0.982 90 S CB -0.205 62.977 63.200 -0.031 0.000 0.853 90 S HN 0.310 nan 8.310 nan 0.000 0.458 91 K N 1.089 121.468 120.400 -0.034 0.000 2.360 91 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 91 K C 0.261 176.842 176.600 -0.032 0.000 1.046 91 K CA 0.433 56.702 56.287 -0.031 0.000 0.940 91 K CB -0.635 31.846 32.500 -0.033 0.000 0.748 91 K HN 0.434 nan 8.250 nan 0.000 0.465 92 L N 0.332 121.532 121.223 -0.037 0.000 2.371 92 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 92 L C 1.450 178.306 176.870 -0.024 0.000 1.124 92 L CA -0.562 54.256 54.840 -0.037 0.000 0.816 92 L CB 1.084 43.114 42.059 -0.049 0.000 1.129 92 L HN 0.048 nan 8.230 nan 0.000 0.448 93 A N 3.473 126.282 122.820 -0.017 0.000 1.826 93 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 93 A C 0.690 178.272 177.584 -0.003 0.000 1.212 93 A CA 1.020 53.053 52.037 -0.007 0.000 0.605 93 A CB -0.027 18.973 19.000 0.000 0.000 0.861 93 A HN 0.420 nan 8.150 nan 0.000 0.447 94 V N 0.326 120.242 119.914 0.004 0.000 2.444 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 94 V C -0.242 175.859 176.094 0.011 0.000 1.022 94 V CA -0.081 62.226 62.300 0.012 0.000 0.850 94 V CB 1.326 33.164 31.823 0.025 0.000 0.992 94 V HN 0.484 nan 8.190 nan 0.000 0.426 95 T N 5.595 120.152 114.554 0.005 0.000 2.771 95 T HA 0.647 4.997 4.350 -0.000 0.000 0.291 95 T C 0.840 175.555 174.700 0.025 0.000 0.954 95 T CA 0.349 62.449 62.100 0.000 0.000 1.045 95 T CB 1.435 70.295 68.868 -0.012 0.000 0.917 95 T HN 1.067 nan 8.240 nan 0.000 0.484 96 A N 4.197 127.044 122.820 0.045 0.000 1.909 96 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 96 A C 1.029 178.658 177.584 0.075 0.000 1.247 96 A CA 0.101 52.186 52.037 0.080 0.000 0.660 96 A CB 0.152 19.248 19.000 0.159 0.000 0.910 96 A HN 0.678 nan 8.150 nan 0.000 0.465 97 S N -0.904 114.839 115.700 0.071 0.000 2.536 97 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 97 S C -1.044 173.589 174.600 0.054 0.000 1.101 97 S CA -0.239 58.014 58.200 0.088 0.000 0.950 97 S CB 1.446 64.729 63.200 0.137 0.000 1.056 97 S HN 0.301 nan 8.310 nan 0.000 0.481 98 I N 3.487 124.110 120.570 0.088 0.000 2.610 98 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 98 I C -1.212 175.021 176.117 0.194 0.000 1.163 98 I CA -0.481 60.864 61.300 0.074 0.000 1.044 98 I CB 2.047 40.078 38.000 0.052 0.000 1.251 98 I HN 0.960 nan 8.210 nan 0.000 0.424 99 H N 3.611 122.784 119.070 0.173 0.000 3.005 99 H HA 0.477 5.033 4.556 -0.000 0.000 0.311 99 H C -1.504 173.922 175.328 0.163 0.000 1.366 99 H CA -0.911 55.232 56.048 0.158 0.000 1.210 99 H CB 0.506 30.288 29.762 0.033 0.000 1.894 99 H HN 0.130 nan 8.280 nan 0.000 0.520 100 V N 1.684 121.740 119.914 0.237 0.000 3.032 100 V HA -0.105 4.015 4.120 -0.000 0.000 0.307 100 V C 0.415 176.562 176.094 0.088 0.000 1.097 100 V CA 0.882 63.138 62.300 -0.072 0.000 1.191 100 V CB 0.041 31.845 31.823 -0.032 0.000 0.964 100 V HN 0.882 nan 8.190 nan 0.000 0.494 101 Y N 1.575 121.793 120.300 -0.137 0.000 2.769 101 Y HA 0.278 4.828 4.550 -0.000 0.000 0.266 101 Y C 1.238 177.173 175.900 0.059 0.000 1.091 101 Y CA 0.757 58.823 58.100 -0.057 0.000 1.272 101 Y CB 0.759 39.174 38.460 -0.075 0.000 1.469 101 Y HN 0.792 nan 8.280 nan 0.000 0.475 102 S N -0.207 115.575 115.700 0.136 0.000 2.651 102 S HA 0.682 5.152 4.470 -0.000 0.000 0.279 102 S C -1.328 173.289 174.600 0.028 0.000 1.148 102 S CA -0.736 57.508 58.200 0.073 0.000 0.837 102 S CB 2.182 65.468 63.200 0.143 0.000 1.138 102 S HN 0.085 nan 8.310 nan 0.000 0.478 103 I N 1.399 121.976 120.570 0.010 0.000 2.548 103 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 103 I C -1.508 174.608 176.117 -0.002 0.000 1.103 103 I CA -0.449 60.860 61.300 0.015 0.000 1.049 103 I CB 2.179 40.173 38.000 -0.009 0.000 1.232 103 I HN 0.679 nan 8.210 nan 0.000 0.429 104 Q N 4.404 124.231 119.800 0.044 0.000 2.379 104 Q HA 0.414 4.754 4.340 -0.000 0.000 0.278 104 Q C 0.094 176.121 176.000 0.044 0.000 1.068 104 Q CA -0.916 54.904 55.803 0.030 0.000 0.816 104 Q CB 2.799 31.568 28.738 0.051 0.000 1.387 104 Q HN 0.386 nan 8.270 nan 0.000 0.413 105 K N 0.613 121.021 120.400 0.013 0.000 2.007 105 K HA 0.207 4.527 4.320 -0.000 0.000 0.206 105 K C -0.002 176.595 176.600 -0.005 0.000 1.047 105 K CA 1.126 57.404 56.287 -0.015 0.000 0.937 105 K CB 0.150 32.646 32.500 -0.007 0.000 0.718 105 K HN 0.684 nan 8.250 nan 0.000 0.438 106 A N 1.340 124.197 122.820 0.061 0.000 2.309 106 A HA 0.302 4.622 4.320 -0.000 0.000 0.298 106 A C -0.230 177.495 177.584 0.235 0.000 1.165 106 A CA -0.522 51.592 52.037 0.128 0.000 0.821 106 A CB 0.482 19.524 19.000 0.069 0.000 1.102 106 A HN 0.404 nan 8.150 nan 0.000 0.500 107 M N 1.927 121.742 119.600 0.358 0.000 2.245 107 M HA 0.255 4.735 4.480 -0.000 0.000 0.312 107 M C -0.960 175.365 176.300 0.041 0.000 1.070 107 M CA 0.568 55.937 55.300 0.115 0.000 1.162 107 M CB 0.105 32.587 32.600 -0.197 0.000 1.448 107 M HN 0.584 nan 8.290 nan 0.000 0.446 108 L N 3.978 125.201 121.223 -0.001 0.000 2.317 108 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 108 L C 0.898 177.764 176.870 -0.006 0.000 1.024 108 L CA -0.822 54.025 54.840 0.011 0.000 0.810 108 L CB 1.375 43.450 42.059 0.026 0.000 1.240 108 L HN 0.810 nan 8.230 nan 0.000 0.427 109 K N 1.010 121.412 120.400 0.003 0.000 1.985 109 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 109 K C 0.207 176.804 176.600 -0.004 0.000 1.047 109 K CA 1.373 57.658 56.287 -0.002 0.000 0.932 109 K CB -0.003 32.499 32.500 0.004 0.000 0.716 109 K HN 0.766 nan 8.250 nan 0.000 0.439 110 D N -1.554 118.849 120.400 0.005 0.000 2.585 110 D HA 0.053 4.693 4.640 -0.000 0.000 0.254 110 D C 0.247 176.558 176.300 0.019 0.000 1.067 110 D CA -0.394 53.609 54.000 0.004 0.000 1.090 110 D CB 1.216 42.018 40.800 0.003 0.000 1.408 110 D HN -0.016 nan 8.370 nan 0.000 0.554 111 S N -1.417 114.293 115.700 0.018 0.000 2.607 111 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 111 S C 1.883 176.531 174.600 0.080 0.000 0.969 111 S CA 0.444 58.669 58.200 0.041 0.000 0.927 111 S CB -0.607 62.599 63.200 0.010 0.000 0.772 111 S HN 0.688 nan 8.310 nan 0.000 0.533 112 G N 4.024 112.862 108.800 0.063 0.000 2.812 112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 112 G C -0.222 174.770 174.900 0.154 0.000 1.287 112 G CA 1.433 46.588 45.100 0.091 0.000 0.796 112 G HN 0.563 nan 8.290 nan 0.000 0.649 113 P HA -0.165 nan 4.420 nan 0.000 0.218 113 P C 2.071 179.455 177.300 0.139 0.000 1.152 113 P CA 1.270 64.435 63.100 0.108 0.000 0.857 113 P CB -0.313 31.422 31.700 0.059 0.000 0.787 114 L N -2.785 118.542 121.223 0.172 0.000 2.351 114 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 114 L C 2.536 179.587 176.870 0.303 0.000 1.127 114 L CA 1.187 56.172 54.840 0.243 0.000 0.786 114 L CB -0.709 41.538 42.059 0.313 0.000 0.914 114 L HN -0.032 nan 8.230 nan 0.000 0.443 115 F N 0.784 120.819 119.950 0.140 0.000 2.138 115 F HA -0.068 4.459 4.527 -0.000 0.000 0.283 115 F C 2.205 178.103 175.800 0.164 0.000 1.100 115 F CA 1.253 59.341 58.000 0.147 0.000 1.189 115 F CB -0.610 38.439 39.000 0.080 0.000 1.060 115 F HN 0.032 nan 8.300 nan 0.000 0.492 116 N N -0.210 118.543 118.700 0.088 0.000 2.073 116 N HA -0.291 4.449 4.740 -0.000 0.000 0.199 116 N C 1.648 177.140 175.510 -0.031 0.000 1.023 116 N CA 2.347 55.402 53.050 0.008 0.000 0.880 116 N CB -0.829 37.724 38.487 0.110 0.000 1.052 116 N HN 0.348 nan 8.380 nan 0.000 0.449 117 T N 1.580 116.134 114.554 -0.001 0.000 2.555 117 T HA -0.179 4.171 4.350 -0.000 0.000 0.264 117 T C 1.324 176.042 174.700 0.031 0.000 1.083 117 T CA 1.550 63.645 62.100 -0.009 0.000 1.179 117 T CB -0.591 68.244 68.868 -0.055 0.000 0.863 117 T HN 0.227 nan 8.240 nan 0.000 0.412 118 D N -0.157 120.259 120.400 0.026 0.000 2.158 118 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 118 D C 1.803 178.062 176.300 -0.068 0.000 0.995 118 D CA 1.058 55.077 54.000 0.030 0.000 0.846 118 D CB -0.383 40.459 40.800 0.069 0.000 0.941 118 D HN 0.419 nan 8.370 nan 0.000 0.456 119 Y N 1.970 122.025 120.300 -0.408 0.000 2.181 119 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 119 Y C 1.888 177.656 175.900 -0.220 0.000 1.146 119 Y CA 1.457 59.282 58.100 -0.459 0.000 1.164 119 Y CB -0.138 37.816 38.460 -0.843 0.000 0.982 119 Y HN -0.136 nan 8.280 nan 0.000 0.515 120 D N -0.014 120.270 120.400 -0.193 0.000 2.084 120 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 120 D C 2.186 178.357 176.300 -0.215 0.000 0.990 120 D CA 1.644 55.520 54.000 -0.205 0.000 0.826 120 D CB -0.439 40.330 40.800 -0.052 0.000 0.971 120 D HN 0.392 nan 8.370 nan 0.000 0.453 121 I N 1.090 121.593 120.570 -0.110 0.000 2.530 121 I HA -0.218 3.952 4.170 -0.000 0.000 0.257 121 I C 2.060 177.964 176.117 -0.356 0.000 1.179 121 I CA 0.636 61.831 61.300 -0.174 0.000 1.440 121 I CB -0.240 37.717 38.000 -0.073 0.000 1.087 121 I HN -0.039 nan 8.210 nan 0.000 0.440 122 L N 0.523 121.549 121.223 -0.329 0.000 1.993 122 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 122 L C 2.419 179.059 176.870 -0.385 0.000 1.074 122 L CA 1.803 56.420 54.840 -0.372 0.000 0.746 122 L CB -0.949 40.958 42.059 -0.254 0.000 0.896 122 L HN 0.083 nan 8.230 nan 0.000 0.435 123 K N -0.778 119.357 120.400 -0.442 0.000 2.189 123 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 123 K C 2.295 178.737 176.600 -0.263 0.000 1.046 123 K CA 1.734 57.801 56.287 -0.366 0.000 0.928 123 K CB -0.417 31.829 32.500 -0.423 0.000 0.720 123 K HN 0.442 nan 8.250 nan 0.000 0.458 124 S N 0.412 115.948 115.700 -0.273 0.000 2.470 124 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 124 S C 1.188 175.631 174.600 -0.261 0.000 1.006 124 S CA 0.553 58.616 58.200 -0.228 0.000 0.934 124 S CB 0.095 63.171 63.200 -0.207 0.000 0.778 124 S HN 0.265 nan 8.310 nan 0.000 0.517 125 N N 1.132 119.609 118.700 -0.372 0.000 2.203 125 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 125 N C 0.996 176.336 175.510 -0.283 0.000 1.130 125 N CA -0.077 52.732 53.050 -0.402 0.000 0.861 125 N CB 0.263 38.251 38.487 -0.832 0.000 1.005 125 N HN 0.238 nan 8.380 nan 0.000 0.507 126 L N 2.068 123.152 121.223 -0.232 0.000 2.326 126 L HA -0.280 4.060 4.340 -0.000 0.000 0.218 126 L C 2.424 179.233 176.870 -0.102 0.000 1.098 126 L CA 1.751 56.502 54.840 -0.149 0.000 0.778 126 L CB -0.620 41.361 42.059 -0.129 0.000 0.893 126 L HN 0.196 nan 8.230 nan 0.000 0.440 127 Q N 0.252 119.987 119.800 -0.108 0.000 2.061 127 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 127 Q C 0.952 176.914 176.000 -0.064 0.000 0.984 127 Q CA 2.165 57.921 55.803 -0.078 0.000 0.846 127 Q CB -0.146 28.544 28.738 -0.080 0.000 0.902 127 Q HN 0.687 nan 8.270 nan 0.000 0.421 128 N N -0.889 117.772 118.700 -0.065 0.000 2.750 128 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 128 N C -0.257 175.265 175.510 0.021 0.000 1.408 128 N CA -0.276 52.748 53.050 -0.044 0.000 0.780 128 N CB 0.176 38.617 38.487 -0.077 0.000 1.191 128 N HN 0.324 nan 8.380 nan 0.000 0.511 129 C N -0.218 119.104 119.300 0.037 0.000 2.436 129 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 129 C C 2.158 177.205 174.990 0.096 0.000 1.241 129 C CA 0.351 59.445 59.018 0.127 0.000 1.721 129 C CB -0.967 26.820 27.740 0.078 0.000 2.043 129 C HN 0.566 nan 8.230 nan 0.000 0.472 130 S N 0.441 116.144 115.700 0.005 0.000 2.786 130 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 130 S C 1.662 176.177 174.600 -0.142 0.000 0.956 130 S CA 0.226 58.397 58.200 -0.047 0.000 0.961 130 S CB -0.471 62.704 63.200 -0.042 0.000 0.784 130 S HN 0.621 nan 8.310 nan 0.000 0.519 131 K N 0.867 121.141 120.400 -0.210 0.000 2.026 131 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 131 K C 0.348 176.534 176.600 -0.690 0.000 1.048 131 K CA 1.483 57.462 56.287 -0.514 0.000 0.929 131 K CB -0.065 31.970 32.500 -0.777 0.000 0.713 131 K HN 0.413 nan 8.250 nan 0.000 0.439 132 F N 0.421 120.240 119.950 -0.219 0.000 2.639 132 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 132 F C 0.793 176.353 175.800 -0.401 0.000 1.097 132 F CA -0.733 57.067 58.000 -0.334 0.000 1.294 132 F CB 0.589 39.353 39.000 -0.394 0.000 1.027 132 F HN -0.104 nan 8.300 nan 0.000 0.550 133 S N 0.836 116.433 115.700 -0.173 0.000 2.589 133 S HA 0.421 4.891 4.470 -0.000 0.000 0.265 133 S C 1.340 175.813 174.600 -0.211 0.000 1.342 133 S CA 0.074 58.191 58.200 -0.139 0.000 1.005 133 S CB 1.236 64.397 63.200 -0.065 0.000 0.909 133 S HN 0.290 nan 8.310 nan 0.000 0.555 134 A N 2.968 125.737 122.820 -0.084 0.000 2.278 134 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 134 A C 0.395 177.988 177.584 0.014 0.000 1.213 134 A CA -0.082 51.957 52.037 0.003 0.000 0.840 134 A CB -0.537 18.547 19.000 0.141 0.000 0.866 134 A HN 0.720 nan 8.150 nan 0.000 0.489 135 I N -0.030 120.531 120.570 -0.016 0.000 2.499 135 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 135 I C -1.234 174.868 176.117 -0.024 0.000 1.048 135 I CA -0.822 60.475 61.300 -0.005 0.000 1.062 135 I CB 1.992 39.998 38.000 0.010 0.000 1.238 135 I HN -0.052 nan 8.210 nan 0.000 0.426 136 Q N 4.169 123.956 119.800 -0.021 0.000 2.340 136 Q HA 0.368 4.708 4.340 -0.000 0.000 0.268 136 Q C -1.136 174.854 176.000 -0.017 0.000 1.031 136 Q CA -0.424 55.362 55.803 -0.029 0.000 0.804 136 Q CB 2.758 31.475 28.738 -0.035 0.000 1.286 136 Q HN 0.766 nan 8.270 nan 0.000 0.448 137 C N 2.435 121.724 119.300 -0.018 0.000 2.264 137 C HA 0.634 5.094 4.460 -0.000 0.000 0.322 137 C C 1.799 176.781 174.990 -0.013 0.000 1.210 137 C CA -0.015 58.996 59.018 -0.011 0.000 1.539 137 C CB -0.717 27.019 27.740 -0.007 0.000 2.167 137 C HN 0.960 nan 8.230 nan 0.000 0.463 138 A N 4.615 127.429 122.820 -0.011 0.000 1.929 138 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 138 A C 2.308 179.886 177.584 -0.011 0.000 1.211 138 A CA 2.737 54.767 52.037 -0.011 0.000 0.657 138 A CB -0.815 18.181 19.000 -0.008 0.000 0.827 138 A HN 1.454 nan 8.150 nan 0.000 0.462 139 A N -0.517 122.298 122.820 -0.008 0.000 1.929 139 A HA 0.375 4.695 4.320 -0.000 0.000 0.216 139 A C 1.922 179.501 177.584 -0.009 0.000 1.176 139 A CA 1.222 53.255 52.037 -0.007 0.000 0.628 139 A CB -0.948 18.049 19.000 -0.004 0.000 0.816 139 A HN 1.388 nan 8.150 nan 0.000 0.444 140 A N 0.389 123.203 122.820 -0.010 0.000 3.078 140 A HA 0.407 4.727 4.320 -0.000 0.000 0.258 140 A C -0.062 177.512 177.584 -0.016 0.000 1.971 140 A CA 0.305 52.336 52.037 -0.011 0.000 1.524 140 A CB -1.262 17.732 19.000 -0.011 0.000 0.871 140 A HN 0.310 nan 8.150 nan 0.000 0.609 141 V N 1.693 121.599 119.914 -0.014 0.000 2.407 141 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 141 V C -2.282 173.804 176.094 -0.014 0.000 1.018 141 V CA -1.690 60.600 62.300 -0.017 0.000 0.842 141 V CB 1.407 33.220 31.823 -0.016 0.000 0.996 141 V HN 0.459 nan 8.190 nan 0.000 0.426 142 P HA 0.012 nan 4.420 nan 0.000 0.247 142 P C 0.451 177.745 177.300 -0.011 0.000 1.141 142 P CA 0.583 63.675 63.100 -0.013 0.000 0.858 142 P CB 0.218 31.908 31.700 -0.016 0.000 0.804 143 R N 2.249 122.744 120.500 -0.009 0.000 2.725 143 R HA 0.261 4.601 4.340 -0.000 0.000 0.207 143 R C 0.230 176.527 176.300 -0.006 0.000 0.924 143 R CA 0.430 56.526 56.100 -0.008 0.000 1.098 143 R CB 0.683 30.978 30.300 -0.007 0.000 1.602 143 R HN 0.411 nan 8.270 nan 0.000 0.615 144 A N 0.000 122.817 122.820 -0.005 0.000 2.254 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 144 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486