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 1x99_1_B DATA FIRST_RESID 4 DATA SEQUENCE SYSITLRVYQ TNRDRGYFSI VEKTVWHFAN GGTWSEANGA HTLTXGGSGT DATA SEQUENCE SGXLRFXSTK GERITVAVGV HNYKRWCDVV TGLKPDETAL VINPQYYNNG DATA SEQUENCE GRDYVREKQL AEYSVTSAIG TKVEVVYTVA EGNNLEANVI FS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.520 174.600 -0.134 0.000 1.055 4 S CA 0.000 58.205 58.200 0.007 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 5 Y N 1.476 121.786 120.300 0.017 0.000 2.446 5 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 5 Y C 0.387 176.277 175.900 -0.016 0.000 0.984 5 Y CA -0.422 57.687 58.100 0.014 0.000 1.058 5 Y CB 2.182 40.659 38.460 0.027 0.000 1.220 5 Y HN 0.741 nan 8.280 nan 0.000 0.455 6 S N 2.659 118.429 115.700 0.116 0.000 2.548 6 S HA 0.847 5.317 4.470 0.000 0.000 0.286 6 S C -1.289 173.356 174.600 0.075 0.000 1.098 6 S CA -0.733 57.496 58.200 0.049 0.000 0.930 6 S CB 1.454 64.661 63.200 0.012 0.000 1.070 6 S HN 0.529 nan 8.310 nan 0.000 0.480 7 I N 1.972 122.553 120.570 0.020 0.000 2.447 7 I HA 0.352 4.522 4.170 0.000 0.000 0.287 7 I C -0.628 175.516 176.117 0.044 0.000 1.023 7 I CA -0.410 60.923 61.300 0.055 0.000 1.083 7 I CB 2.386 40.411 38.000 0.042 0.000 1.245 7 I HN 0.634 nan 8.210 nan 0.000 0.434 8 T N 7.225 121.821 114.554 0.071 0.000 2.758 8 T HA 0.598 4.948 4.350 0.000 0.000 0.285 8 T C -0.256 174.497 174.700 0.090 0.000 0.981 8 T CA -0.419 61.737 62.100 0.094 0.000 0.965 8 T CB 0.896 69.808 68.868 0.073 0.000 0.927 8 T HN 0.263 nan 8.240 nan 0.000 0.448 9 L N 3.829 125.146 121.223 0.157 0.000 2.322 9 L HA 0.620 4.960 4.340 0.000 0.000 0.281 9 L C 0.358 177.328 176.870 0.166 0.000 1.014 9 L CA -0.913 54.013 54.840 0.143 0.000 0.815 9 L CB 1.687 43.867 42.059 0.202 0.000 1.247 9 L HN 0.367 nan 8.230 nan 0.000 0.421 10 R N 1.953 122.528 120.500 0.125 0.000 2.562 10 R HA 0.641 4.981 4.340 0.000 0.000 0.298 10 R C -1.184 175.170 176.300 0.090 0.000 0.961 10 R CA -0.803 55.347 56.100 0.084 0.000 0.881 10 R CB 2.718 33.041 30.300 0.040 0.000 1.159 10 R HN 0.294 nan 8.270 nan 0.000 0.450 11 V N 3.972 123.905 119.914 0.032 0.000 2.394 11 V HA 0.308 4.428 4.120 0.000 0.000 0.282 11 V C -0.983 175.057 176.094 -0.090 0.000 1.031 11 V CA -0.593 61.753 62.300 0.076 0.000 0.881 11 V CB 0.953 32.885 31.823 0.181 0.000 0.982 11 V HN 0.593 nan 8.190 nan 0.000 0.451 12 Y N 3.284 123.623 120.300 0.066 0.000 2.328 12 Y HA 0.502 5.052 4.550 0.001 0.000 0.337 12 Y C 0.433 176.397 175.900 0.105 0.000 0.966 12 Y CA -0.548 57.590 58.100 0.064 0.000 1.136 12 Y CB 1.529 40.003 38.460 0.023 0.000 1.170 12 Y HN 0.546 nan 8.280 nan 0.000 0.470 13 Q N 1.568 121.490 119.800 0.202 0.000 2.322 13 Q HA 0.308 4.648 4.340 0.000 0.000 0.265 13 Q C 0.293 176.404 176.000 0.185 0.000 0.985 13 Q CA -0.334 55.572 55.803 0.173 0.000 0.849 13 Q CB 1.919 30.669 28.738 0.020 0.000 1.274 13 Q HN 0.880 nan 8.270 nan 0.000 0.449 14 T N -2.009 112.648 114.554 0.172 0.000 2.959 14 T HA 0.086 4.436 4.350 0.000 0.000 0.254 14 T C 0.369 175.139 174.700 0.116 0.000 1.003 14 T CA -0.161 62.020 62.100 0.136 0.000 0.950 14 T CB 0.326 69.256 68.868 0.104 0.000 1.090 14 T HN 0.328 nan 8.240 nan 0.000 0.503 15 N N 1.177 119.955 118.700 0.130 0.000 2.476 15 N HA 0.351 5.092 4.740 0.000 0.000 0.257 15 N C 0.038 175.617 175.510 0.114 0.000 0.970 15 N CA -0.350 52.766 53.050 0.109 0.000 0.938 15 N CB 1.583 40.136 38.487 0.109 0.000 1.144 15 N HN 0.047 nan 8.380 nan 0.000 0.500 16 R N 1.398 121.952 120.500 0.089 0.000 2.313 16 R HA 0.182 4.522 4.340 0.000 0.000 0.199 16 R C 0.146 176.478 176.300 0.054 0.000 0.958 16 R CA 0.359 56.506 56.100 0.078 0.000 1.047 16 R CB 0.387 30.720 30.300 0.055 0.000 0.955 16 R HN 0.511 nan 8.270 nan 0.000 0.481 17 D N -1.037 119.394 120.400 0.053 0.000 2.454 17 D HA 0.052 4.692 4.640 0.000 0.000 0.214 17 D C 1.567 177.887 176.300 0.032 0.000 1.088 17 D CA 0.382 54.403 54.000 0.035 0.000 0.855 17 D CB 0.479 41.298 40.800 0.031 0.000 1.025 17 D HN 0.237 nan 8.370 nan 0.000 0.502 18 R N 1.053 121.584 120.500 0.051 0.000 2.362 18 R HA 0.501 4.841 4.340 0.000 0.000 0.227 18 R C 1.060 177.356 176.300 -0.005 0.000 0.905 18 R CA 0.676 56.805 56.100 0.049 0.000 1.067 18 R CB -0.244 30.117 30.300 0.102 0.000 1.078 18 R HN 0.245 nan 8.270 nan 0.000 0.516 19 G N -1.419 107.363 108.800 -0.030 0.000 2.576 19 G HA2 -0.008 3.953 3.960 0.000 0.000 0.686 19 G HA3 -0.008 3.953 3.960 0.000 0.000 0.686 19 G C -1.172 173.631 174.900 -0.161 0.000 1.242 19 G CA -0.424 44.591 45.100 -0.142 0.000 0.819 19 G HN 0.625 nan 8.290 nan 0.000 0.655 20 Y N 0.734 120.862 120.300 -0.286 0.000 2.320 20 Y HA 0.731 5.282 4.550 0.000 0.000 0.334 20 Y C 0.102 175.796 175.900 -0.343 0.000 1.055 20 Y CA -1.032 56.941 58.100 -0.211 0.000 1.143 20 Y CB 0.825 39.219 38.460 -0.109 0.000 1.193 20 Y HN 0.473 nan 8.280 nan 0.000 0.477 21 F N 3.376 122.945 119.950 -0.635 0.000 2.397 21 F HA 0.554 5.082 4.527 0.000 0.000 0.331 21 F C 0.226 175.827 175.800 -0.331 0.000 1.090 21 F CA -0.192 57.514 58.000 -0.490 0.000 1.065 21 F CB 1.653 40.109 39.000 -0.907 0.000 1.184 21 F HN 0.486 nan 8.300 nan 0.000 0.499 22 S N 1.854 117.608 115.700 0.089 0.000 2.588 22 S HA 0.687 5.157 4.470 0.000 0.000 0.275 22 S C -0.918 173.685 174.600 0.006 0.000 1.130 22 S CA -0.983 57.258 58.200 0.070 0.000 0.855 22 S CB 1.307 64.530 63.200 0.039 0.000 1.116 22 S HN 0.459 nan 8.310 nan 0.000 0.472 23 I N 2.314 122.761 120.570 -0.204 0.000 2.556 23 I HA 0.147 4.318 4.170 0.000 0.000 0.284 23 I C 1.077 177.029 176.117 -0.276 0.000 1.114 23 I CA -0.297 60.702 61.300 -0.502 0.000 1.418 23 I CB 1.376 38.974 38.000 -0.670 0.000 1.394 23 I HN 0.720 nan 8.210 nan 0.000 0.552 24 V N 1.355 121.116 119.914 -0.254 0.000 3.556 24 V HA 0.427 4.548 4.120 0.000 0.000 0.287 24 V C 0.269 176.275 176.094 -0.147 0.000 1.422 24 V CA 0.109 62.322 62.300 -0.144 0.000 1.038 24 V CB -0.106 31.674 31.823 -0.071 0.000 0.850 24 V HN 0.844 nan 8.190 nan 0.000 0.437 25 E N 0.432 120.500 120.200 -0.220 0.000 2.388 25 E HA 0.522 4.872 4.350 0.000 0.000 0.282 25 E C -1.812 174.617 176.600 -0.285 0.000 1.026 25 E CA -0.687 55.607 56.400 -0.178 0.000 0.820 25 E CB 2.112 31.754 29.700 -0.096 0.000 1.226 25 E HN 0.408 nan 8.360 nan 0.000 0.432 26 K N 2.088 122.341 120.400 -0.245 0.000 2.601 26 K HA 0.384 4.704 4.320 0.000 0.000 0.249 26 K C -1.142 175.443 176.600 -0.025 0.000 0.966 26 K CA -0.731 55.330 56.287 -0.377 0.000 0.827 26 K CB 2.044 34.132 32.500 -0.687 0.000 1.178 26 K HN 0.586 nan 8.250 nan 0.000 0.437 27 T N -1.723 112.935 114.554 0.173 0.000 2.924 27 T HA 0.703 5.053 4.350 0.000 0.000 0.291 27 T C -0.354 174.605 174.700 0.433 0.000 1.045 27 T CA -0.803 61.466 62.100 0.281 0.000 1.015 27 T CB 1.594 70.591 68.868 0.215 0.000 1.103 27 T HN 0.153 nan 8.240 nan 0.000 0.496 28 V N 1.723 121.815 119.914 0.297 0.000 2.638 28 V HA 0.431 4.551 4.120 0.000 0.000 0.306 28 V C -0.541 175.689 176.094 0.227 0.000 1.052 28 V CA -1.201 61.228 62.300 0.215 0.000 0.885 28 V CB 1.889 33.770 31.823 0.096 0.000 0.999 28 V HN 0.980 nan 8.190 nan 0.000 0.424 29 W N 5.288 126.583 121.300 -0.009 0.000 2.184 29 W HA 0.250 4.911 4.660 0.001 0.000 0.338 29 W C 1.121 177.549 176.519 -0.151 0.000 1.257 29 W CA -0.191 57.072 57.345 -0.137 0.000 1.243 29 W CB 0.936 30.213 29.460 -0.304 0.000 1.122 29 W HN 0.946 nan 8.180 nan 0.000 0.585 30 H N 3.028 121.450 119.070 -1.079 0.000 2.539 30 H HA 0.143 4.700 4.556 0.001 0.000 0.269 30 H C 0.297 175.396 175.328 -0.381 0.000 0.980 30 H CA -0.245 55.410 56.048 -0.656 0.000 1.152 30 H CB -0.548 28.825 29.762 -0.648 0.000 1.407 30 H HN 0.212 nan 8.280 nan 0.000 0.564 31 F N 1.256 120.670 119.950 -0.894 0.000 2.435 31 F HA 0.284 4.811 4.527 0.000 0.000 0.316 31 F C 1.460 177.168 175.800 -0.152 0.000 1.220 31 F CA -0.094 57.673 58.000 -0.389 0.000 1.241 31 F CB 0.531 39.398 39.000 -0.222 0.000 1.234 31 F HN 0.268 nan 8.300 nan 0.000 0.569 32 A N 1.975 124.862 122.820 0.111 0.000 2.822 32 A HA -0.348 3.972 4.320 0.000 0.000 0.287 32 A C 0.837 178.452 177.584 0.051 0.000 1.479 32 A CA 1.102 53.181 52.037 0.069 0.000 0.779 32 A CB -2.341 16.715 19.000 0.094 0.000 1.022 32 A HN 1.057 nan 8.150 nan 0.000 0.532 33 N N -3.115 115.607 118.700 0.036 0.000 2.782 33 N HA -0.180 4.560 4.740 0.000 0.000 0.251 33 N C 1.084 176.604 175.510 0.016 0.000 1.101 33 N CA 1.504 54.568 53.050 0.024 0.000 0.764 33 N CB -0.983 37.519 38.487 0.024 0.000 1.122 33 N HN 2.736 nan 8.380 nan 0.000 0.561 34 G N -1.323 107.483 108.800 0.010 0.000 2.569 34 G HA2 0.159 4.119 3.960 0.000 0.000 0.259 34 G HA3 0.159 4.119 3.960 0.000 0.000 0.259 34 G C 0.126 175.022 174.900 -0.007 0.000 1.263 34 G CA 0.142 45.239 45.100 -0.006 0.000 0.928 34 G HN 1.290 nan 8.290 nan 0.000 0.572 35 G N -3.156 105.632 108.800 -0.020 0.000 2.315 35 G HA2 0.808 4.769 3.960 0.000 0.000 0.294 35 G HA3 0.808 4.769 3.960 0.000 0.000 0.294 35 G C -0.588 174.275 174.900 -0.063 0.000 1.300 35 G CA 0.823 45.890 45.100 -0.055 0.000 0.843 35 G HN 2.714 nan 8.290 nan 0.000 0.527 36 T N -2.808 111.677 114.554 -0.115 0.000 2.923 36 T HA 0.622 4.972 4.350 0.000 0.000 0.311 36 T C -1.404 173.216 174.700 -0.133 0.000 1.183 36 T CA -0.660 61.407 62.100 -0.055 0.000 1.020 36 T CB 1.783 70.656 68.868 0.007 0.000 1.165 36 T HN 0.659 nan 8.240 nan 0.000 0.482 37 W N 1.887 123.207 121.300 0.034 0.000 2.381 37 W HA 0.635 5.295 4.660 -0.000 0.000 0.329 37 W C 0.675 177.220 176.519 0.043 0.000 1.157 37 W CA -0.079 57.291 57.345 0.042 0.000 1.240 37 W CB 1.717 31.201 29.460 0.039 0.000 1.199 37 W HN 1.044 nan 8.180 nan 0.000 0.579 38 S N 0.127 116.027 115.700 0.333 0.000 2.651 38 S HA 0.773 5.244 4.470 0.000 0.000 0.279 38 S C -1.261 173.452 174.600 0.189 0.000 1.148 38 S CA -1.091 57.229 58.200 0.199 0.000 0.837 38 S CB 2.284 65.550 63.200 0.109 0.000 1.138 38 S HN 0.231 nan 8.310 nan 0.000 0.478 39 E N -0.487 119.764 120.200 0.085 0.000 2.234 39 E HA 0.827 5.177 4.350 0.000 0.000 0.266 39 E C -0.704 175.873 176.600 -0.038 0.000 0.877 39 E CA -0.693 55.692 56.400 -0.025 0.000 0.758 39 E CB 1.673 31.345 29.700 -0.047 0.000 1.170 39 E HN 1.359 nan 8.360 nan 0.000 0.415 40 A N 1.063 123.839 122.820 -0.074 0.000 2.540 40 A HA 0.715 5.036 4.320 0.000 0.000 0.297 40 A C 0.549 178.097 177.584 -0.059 0.000 1.056 40 A CA -0.036 51.973 52.037 -0.045 0.000 0.700 40 A CB 0.610 19.601 19.000 -0.015 0.000 1.280 40 A HN 1.792 nan 8.150 nan 0.000 0.398 41 N N -0.019 118.654 118.700 -0.045 0.000 2.725 41 N HA 0.241 4.982 4.740 0.000 0.000 0.249 41 N C 2.159 177.634 175.510 -0.058 0.000 1.103 41 N CA 2.121 55.148 53.050 -0.039 0.000 0.707 41 N CB -1.731 36.742 38.487 -0.022 0.000 1.043 41 N HN 2.903 nan 8.380 nan 0.000 0.553 42 G N -4.155 104.591 108.800 -0.090 0.000 2.148 42 G HA2 0.292 4.252 3.960 0.000 0.000 0.254 42 G HA3 0.292 4.252 3.960 0.000 0.000 0.254 42 G C 0.413 175.214 174.900 -0.165 0.000 0.981 42 G CA 1.638 46.670 45.100 -0.112 0.000 0.670 42 G HN 2.530 nan 8.290 nan 0.000 0.528 43 A N -0.183 122.522 122.820 -0.191 0.000 2.350 43 A HA 0.851 5.171 4.320 0.000 0.000 0.318 43 A C -0.377 177.023 177.584 -0.306 0.000 1.132 43 A CA -0.680 51.262 52.037 -0.158 0.000 0.811 43 A CB 1.005 19.988 19.000 -0.028 0.000 1.313 43 A HN 0.443 nan 8.150 nan 0.000 0.454 44 H N 0.607 119.747 119.070 0.118 0.000 2.539 44 H HA 0.447 5.003 4.556 0.000 0.000 0.332 44 H C -0.927 174.586 175.328 0.309 0.000 1.031 44 H CA -0.106 56.068 56.048 0.210 0.000 1.206 44 H CB 1.713 31.571 29.762 0.161 0.000 1.446 44 H HN 0.558 nan 8.280 nan 0.000 0.496 45 T N 4.149 118.928 114.554 0.376 0.000 2.792 45 T HA 0.193 4.544 4.350 0.000 0.000 0.280 45 T C -0.092 174.629 174.700 0.034 0.000 0.990 45 T CA -0.659 61.554 62.100 0.188 0.000 0.960 45 T CB 1.224 70.145 68.868 0.089 0.000 0.939 45 T HN 0.208 nan 8.240 nan 0.000 0.439 46 L N 4.323 125.347 121.223 -0.332 0.000 2.257 46 L HA 0.576 4.916 4.340 0.000 0.000 0.290 46 L C 0.167 176.830 176.870 -0.345 0.000 1.044 46 L CA 0.359 54.734 54.840 -0.775 0.000 0.810 46 L CB 0.685 41.993 42.059 -1.252 0.000 1.193 46 L HN 0.599 nan 8.230 nan 0.000 0.425 50 G N -0.208 108.688 108.800 0.160 0.000 2.340 50 G HA2 0.531 4.492 3.960 0.000 0.000 0.299 50 G HA3 0.531 4.492 3.960 0.000 0.000 0.299 50 G C -0.990 174.014 174.900 0.174 0.000 1.291 50 G CA 0.485 45.728 45.100 0.238 0.000 0.841 50 G HN 0.939 nan 8.290 nan 0.000 0.500 51 S N -1.083 114.653 115.700 0.060 0.000 2.564 51 S HA 0.503 4.973 4.470 0.000 0.000 0.278 51 S C 1.308 175.835 174.600 -0.121 0.000 1.333 51 S CA 1.538 59.581 58.200 -0.262 0.000 1.048 51 S CB 0.558 63.416 63.200 -0.571 0.000 0.900 51 S HN 2.589 nan 8.310 nan 0.000 0.505 52 G N 1.987 110.772 108.800 -0.026 0.000 2.159 52 G HA2 -0.117 3.843 3.960 0.000 0.000 0.170 52 G HA3 -0.117 3.843 3.960 0.000 0.000 0.170 52 G C 0.131 175.257 174.900 0.377 0.000 1.007 52 G CA 0.168 45.373 45.100 0.175 0.000 0.672 52 G HN 1.024 nan 8.290 nan 0.000 0.507 53 T N -0.774 113.964 114.554 0.306 0.000 2.626 53 T HA 0.897 5.247 4.350 0.000 0.000 0.279 53 T C -0.209 174.690 174.700 0.333 0.000 0.983 53 T CA 1.122 63.436 62.100 0.356 0.000 1.059 53 T CB 1.752 70.751 68.868 0.218 0.000 1.396 53 T HN 1.689 nan 8.240 nan 0.000 0.519 54 S N -1.298 114.561 115.700 0.266 0.000 2.636 54 S HA 0.823 5.293 4.470 0.000 0.000 0.266 54 S C -0.487 174.164 174.600 0.085 0.000 1.147 54 S CA -0.264 58.005 58.200 0.114 0.000 0.815 54 S CB 1.120 64.460 63.200 0.233 0.000 1.119 54 S HN 1.325 nan 8.310 nan 0.000 0.470 58 R N 1.756 122.076 120.500 -0.298 0.000 2.407 58 R HA 0.803 5.144 4.340 0.000 0.000 0.303 58 R C -1.385 174.766 176.300 -0.248 0.000 0.981 58 R CA -0.238 55.797 56.100 -0.109 0.000 0.905 58 R CB 1.168 31.447 30.300 -0.035 0.000 1.099 58 R HN 0.383 nan 8.270 nan 0.000 0.459 62 T N -0.785 113.605 114.554 -0.275 0.000 2.977 62 T HA 0.045 4.396 4.350 0.000 0.000 0.271 62 T C 0.980 175.606 174.700 -0.123 0.000 1.105 62 T CA 1.159 63.178 62.100 -0.135 0.000 1.116 62 T CB -0.611 68.211 68.868 -0.076 0.000 0.878 62 T HN 0.669 nan 8.240 nan 0.000 0.509 63 K N 0.592 120.893 120.400 -0.166 0.000 2.372 63 K HA 0.397 4.717 4.320 0.000 0.000 0.200 63 K C 1.384 177.933 176.600 -0.085 0.000 1.022 63 K CA 0.234 56.456 56.287 -0.107 0.000 1.125 63 K CB 0.385 32.827 32.500 -0.098 0.000 0.855 63 K HN 0.451 nan 8.250 nan 0.000 0.524 64 G N 2.261 111.001 108.800 -0.100 0.000 2.157 64 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 64 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 64 G C -0.209 174.679 174.900 -0.020 0.000 0.979 64 G CA 0.033 45.102 45.100 -0.051 0.000 0.650 64 G HN 0.440 nan 8.290 nan 0.000 0.529 65 E N 0.449 120.627 120.200 -0.038 0.000 2.316 65 E HA 0.520 4.870 4.350 0.000 0.000 0.275 65 E C 0.450 177.154 176.600 0.173 0.000 1.029 65 E CA -0.512 55.933 56.400 0.075 0.000 0.871 65 E CB 0.347 30.126 29.700 0.130 0.000 1.022 65 E HN 0.418 nan 8.360 nan 0.000 0.418 66 R N 4.400 125.010 120.500 0.183 0.000 2.437 66 R HA 0.561 4.901 4.340 0.000 0.000 0.310 66 R C -0.680 175.753 176.300 0.220 0.000 0.955 66 R CA -0.491 55.730 56.100 0.202 0.000 0.851 66 R CB 1.331 31.705 30.300 0.123 0.000 1.161 66 R HN 0.497 nan 8.270 nan 0.000 0.446 67 I N 1.449 122.182 120.570 0.271 0.000 2.722 67 I HA 0.312 4.483 4.170 0.000 0.000 0.295 67 I C -0.248 176.024 176.117 0.257 0.000 1.161 67 I CA -0.826 60.612 61.300 0.230 0.000 1.032 67 I CB 2.770 40.892 38.000 0.204 0.000 1.244 67 I HN 0.627 nan 8.210 nan 0.000 0.421 68 T N 2.165 116.835 114.554 0.193 0.000 2.888 68 T HA 0.754 5.104 4.350 0.000 0.000 0.284 68 T C -0.645 174.157 174.700 0.169 0.000 1.017 68 T CA -0.773 61.443 62.100 0.192 0.000 1.022 68 T CB 2.033 70.993 68.868 0.153 0.000 1.013 68 T HN 0.203 nan 8.240 nan 0.000 0.465 69 V N 1.833 121.852 119.914 0.176 0.000 2.409 69 V HA 0.747 4.867 4.120 0.000 0.000 0.291 69 V C 0.189 176.307 176.094 0.039 0.000 1.020 69 V CA -0.913 61.446 62.300 0.098 0.000 0.848 69 V CB 1.133 33.033 31.823 0.129 0.000 0.990 69 V HN 1.297 nan 8.190 nan 0.000 0.430 70 A N 5.024 127.803 122.820 -0.069 0.000 2.330 70 A HA 0.948 5.269 4.320 0.000 0.000 0.327 70 A C -0.546 176.732 177.584 -0.510 0.000 1.155 70 A CA -0.548 51.327 52.037 -0.271 0.000 0.803 70 A CB 1.620 20.356 19.000 -0.439 0.000 1.208 70 A HN 1.425 nan 8.150 nan 0.000 0.477 71 V N -0.328 119.242 119.914 -0.573 0.000 2.925 71 V HA 1.046 5.167 4.120 0.000 0.000 0.311 71 V C 0.011 175.584 176.094 -0.869 0.000 1.104 71 V CA 0.191 62.085 62.300 -0.677 0.000 0.954 71 V CB 1.281 32.964 31.823 -0.232 0.000 1.022 71 V HN 1.935 nan 8.190 nan 0.000 0.427 72 G N 1.106 109.252 108.800 -1.089 0.000 2.490 72 G HA2 0.625 4.585 3.960 0.000 0.000 0.308 72 G HA3 0.625 4.585 3.960 0.000 0.000 0.308 72 G C -1.916 172.779 174.900 -0.342 0.000 1.286 72 G CA -0.181 44.530 45.100 -0.647 0.000 0.825 72 G HN 1.335 nan 8.290 nan 0.000 0.479 73 V N 0.539 120.461 119.914 0.013 0.000 2.577 73 V HA 0.610 4.730 4.120 0.000 0.000 0.303 73 V C -1.107 175.103 176.094 0.193 0.000 1.042 73 V CA -0.657 61.648 62.300 0.008 0.000 0.872 73 V CB 1.546 33.132 31.823 -0.396 0.000 0.998 73 V HN 0.982 nan 8.190 nan 0.000 0.423 74 H N 4.852 123.986 119.070 0.108 0.000 2.589 74 H HA 0.474 5.030 4.556 0.000 0.000 0.335 74 H C 0.361 175.621 175.328 -0.113 0.000 1.019 74 H CA -0.471 55.574 56.048 -0.006 0.000 1.213 74 H CB 0.835 30.547 29.762 -0.083 0.000 1.472 74 H HN 0.619 nan 8.280 nan 0.000 0.508 75 N N 4.706 122.970 118.700 -0.727 0.000 2.714 75 N HA -0.277 4.463 4.740 0.000 0.000 0.252 75 N C -0.622 174.690 175.510 -0.331 0.000 1.014 75 N CA 1.583 54.247 53.050 -0.644 0.000 0.735 75 N CB -1.744 36.402 38.487 -0.567 0.000 0.924 75 N HN 0.903 nan 8.380 nan 0.000 0.540 76 Y N -4.276 115.916 120.300 -0.179 0.000 4.907 76 Y HA -0.356 4.194 4.550 0.001 0.000 0.246 76 Y C 0.559 176.398 175.900 -0.102 0.000 0.968 76 Y CA 1.247 59.263 58.100 -0.141 0.000 1.961 76 Y CB -1.246 37.211 38.460 -0.005 0.000 1.487 76 Y HN 0.243 nan 8.280 nan 0.000 0.575 77 K N 1.722 122.115 120.400 -0.010 0.000 2.316 77 K HA 0.481 4.801 4.320 0.000 0.000 0.251 77 K C 0.116 176.705 176.600 -0.019 0.000 0.934 77 K CA -1.186 55.102 56.287 0.002 0.000 0.802 77 K CB 1.831 34.344 32.500 0.023 0.000 1.171 77 K HN 0.034 nan 8.250 nan 0.000 0.426 78 R N 2.663 123.096 120.500 -0.113 0.000 2.694 78 R HA 0.223 4.563 4.340 0.000 0.000 0.268 78 R C -0.536 175.737 176.300 -0.046 0.000 1.061 78 R CA 0.035 56.007 56.100 -0.213 0.000 1.133 78 R CB 0.394 30.278 30.300 -0.694 0.000 1.020 78 R HN 0.768 nan 8.270 nan 0.000 0.475 79 W N 1.014 122.227 121.300 -0.144 0.000 3.062 79 W HA 0.592 5.252 4.660 0.000 0.000 0.336 79 W C -1.507 175.023 176.519 0.018 0.000 1.224 79 W CA -1.195 56.093 57.345 -0.095 0.000 1.159 79 W CB 0.670 30.050 29.460 -0.133 0.000 1.454 79 W HN 0.927 nan 8.180 nan 0.000 0.569 80 C N 0.612 120.055 119.300 0.238 0.000 3.311 80 C HA 0.807 5.267 4.460 0.000 0.000 0.325 80 C C -1.423 173.611 174.990 0.073 0.000 1.352 80 C CA -0.419 58.607 59.018 0.013 0.000 1.308 80 C CB 1.640 29.455 27.740 0.124 0.000 1.619 80 C HN 0.835 nan 8.230 nan 0.000 0.469 81 D N -0.652 119.717 120.400 -0.052 0.000 2.648 81 D HA 0.696 5.336 4.640 0.000 0.000 0.244 81 D C -1.679 174.618 176.300 -0.005 0.000 1.244 81 D CA -0.210 53.702 54.000 -0.147 0.000 0.772 81 D CB 2.356 43.167 40.800 0.019 0.000 1.379 81 D HN 0.767 nan 8.370 nan 0.000 0.428 82 V N 1.628 121.581 119.914 0.065 0.000 2.638 82 V HA 0.624 4.744 4.120 0.000 0.000 0.306 82 V C -0.497 175.703 176.094 0.176 0.000 1.052 82 V CA -0.747 61.653 62.300 0.167 0.000 0.885 82 V CB 1.854 33.800 31.823 0.206 0.000 0.999 82 V HN 0.483 nan 8.190 nan 0.000 0.424 83 V N 3.819 123.817 119.914 0.141 0.000 2.487 83 V HA 0.697 4.818 4.120 0.000 0.000 0.298 83 V C 0.318 176.478 176.094 0.111 0.000 1.028 83 V CA -0.302 62.070 62.300 0.120 0.000 0.860 83 V CB 1.997 33.883 31.823 0.104 0.000 0.991 83 V HN 1.052 nan 8.190 nan 0.000 0.427 84 T N 0.201 114.815 114.554 0.099 0.000 2.905 84 T HA 0.699 5.049 4.350 0.000 0.000 0.283 84 T C 0.866 175.618 174.700 0.087 0.000 1.031 84 T CA -0.017 62.142 62.100 0.098 0.000 1.002 84 T CB 1.616 70.536 68.868 0.086 0.000 1.200 84 T HN 1.971 nan 8.240 nan 0.000 0.560 85 G N 0.411 109.265 108.800 0.091 0.000 2.249 85 G HA2 -0.183 3.777 3.960 0.000 0.000 0.273 85 G HA3 -0.183 3.777 3.960 0.000 0.000 0.273 85 G C -0.071 174.869 174.900 0.066 0.000 1.036 85 G CA 0.285 45.429 45.100 0.074 0.000 0.824 85 G HN 0.880 nan 8.290 nan 0.000 0.504 86 L N -0.321 120.949 121.223 0.078 0.000 2.397 86 L HA 0.341 4.681 4.340 0.000 0.000 0.271 86 L C 1.215 178.119 176.870 0.057 0.000 1.148 86 L CA -0.361 54.519 54.840 0.067 0.000 0.825 86 L CB 0.655 42.762 42.059 0.079 0.000 1.117 86 L HN 0.111 nan 8.230 nan 0.000 0.456 87 K N 3.254 123.680 120.400 0.044 0.000 2.168 87 K HA 0.161 4.481 4.320 0.000 0.000 0.258 87 K C -1.582 175.039 176.600 0.036 0.000 1.010 87 K CA -1.452 54.857 56.287 0.035 0.000 0.929 87 K CB 0.507 33.024 32.500 0.028 0.000 0.998 87 K HN 0.264 nan 8.250 nan 0.000 0.479 88 P HA -0.201 nan 4.420 nan 0.000 0.217 88 P C 0.275 177.590 177.300 0.025 0.000 1.148 88 P CA 1.392 64.507 63.100 0.026 0.000 0.828 88 P CB 0.091 31.803 31.700 0.019 0.000 0.783 89 D N -1.172 119.242 120.400 0.024 0.000 2.340 89 D HA -0.064 4.576 4.640 0.000 0.000 0.220 89 D C 0.274 176.591 176.300 0.028 0.000 1.039 89 D CA 0.252 54.266 54.000 0.024 0.000 0.866 89 D CB -0.930 39.883 40.800 0.021 0.000 0.913 89 D HN 0.182 nan 8.370 nan 0.000 0.523 90 E N 1.244 121.463 120.200 0.033 0.000 2.028 90 E HA 0.134 4.484 4.350 0.000 0.000 0.275 90 E C 0.129 176.755 176.600 0.044 0.000 1.171 90 E CA -0.276 56.146 56.400 0.036 0.000 1.186 90 E CB 0.165 29.887 29.700 0.036 0.000 1.256 90 E HN 0.336 nan 8.360 nan 0.000 0.474 91 T N -2.427 112.152 114.554 0.042 0.000 2.754 91 T HA 0.288 4.638 4.350 0.000 0.000 0.286 91 T C 1.460 176.195 174.700 0.058 0.000 0.997 91 T CA -0.246 61.880 62.100 0.044 0.000 0.982 91 T CB 1.552 70.441 68.868 0.036 0.000 1.027 91 T HN 0.195 nan 8.240 nan 0.000 0.529 92 A N 0.458 123.311 122.820 0.056 0.000 1.972 92 A HA 0.023 4.343 4.320 0.000 0.000 0.219 92 A C 2.227 179.876 177.584 0.108 0.000 1.169 92 A CA 1.500 53.586 52.037 0.081 0.000 0.635 92 A CB -1.097 17.938 19.000 0.057 0.000 0.810 92 A HN 0.939 nan 8.150 nan 0.000 0.446 93 L N -0.342 120.939 121.223 0.095 0.000 2.131 93 L HA -0.133 4.208 4.340 0.000 0.000 0.210 93 L C 2.143 179.082 176.870 0.115 0.000 1.092 93 L CA 1.397 56.306 54.840 0.115 0.000 0.759 93 L CB -0.089 42.023 42.059 0.087 0.000 0.903 93 L HN 0.200 nan 8.230 nan 0.000 0.435 94 V N -0.143 119.822 119.914 0.085 0.000 2.407 94 V HA -0.196 3.924 4.120 0.000 0.000 0.245 94 V C 2.328 178.457 176.094 0.058 0.000 1.041 94 V CA 1.268 63.608 62.300 0.067 0.000 1.040 94 V CB -0.238 31.613 31.823 0.046 0.000 0.671 94 V HN 0.326 nan 8.190 nan 0.000 0.455 95 I N 0.408 121.021 120.570 0.071 0.000 2.400 95 I HA -0.080 4.090 4.170 0.000 0.000 0.248 95 I C 2.355 178.540 176.117 0.113 0.000 1.109 95 I CA 1.103 62.438 61.300 0.057 0.000 1.425 95 I CB -1.521 36.534 38.000 0.093 0.000 1.094 95 I HN 0.339 nan 8.210 nan 0.000 0.425 96 N N 1.775 120.590 118.700 0.191 0.000 2.104 96 N HA -0.142 4.598 4.740 0.000 0.000 0.190 96 N C -0.911 174.664 175.510 0.108 0.000 1.024 96 N CA 1.693 54.901 53.050 0.265 0.000 0.853 96 N CB -1.059 37.588 38.487 0.266 0.000 1.008 96 N HN 0.161 nan 8.380 nan 0.000 0.424 97 P HA -0.035 nan 4.420 nan 0.000 0.225 97 P C 0.893 178.060 177.300 -0.220 0.000 1.148 97 P CA 0.995 63.941 63.100 -0.257 0.000 0.779 97 P CB -0.064 31.690 31.700 0.090 0.000 0.780 98 Q N -2.004 117.682 119.800 -0.190 0.000 2.437 98 Q HA -0.132 4.208 4.340 0.000 0.000 0.210 98 Q C 0.978 176.679 176.000 -0.499 0.000 0.972 98 Q CA 1.000 56.616 55.803 -0.312 0.000 0.903 98 Q CB -0.440 28.087 28.738 -0.352 0.000 0.967 98 Q HN 0.448 nan 8.270 nan 0.000 0.486 99 Y N -1.562 118.483 120.300 -0.424 0.000 2.529 99 Y HA 0.018 4.568 4.550 0.000 0.000 0.290 99 Y C -0.061 175.212 175.900 -1.045 0.000 1.177 99 Y CA 0.110 57.755 58.100 -0.758 0.000 1.305 99 Y CB 0.404 38.320 38.460 -0.905 0.000 1.047 99 Y HN 0.008 nan 8.280 nan 0.000 0.522 100 Y N -1.201 118.877 120.300 -0.371 0.000 2.634 100 Y HA 0.297 4.847 4.550 0.001 0.000 0.340 100 Y C 0.420 176.260 175.900 -0.099 0.000 1.058 100 Y CA -2.297 55.638 58.100 -0.275 0.000 1.081 100 Y CB 0.833 38.975 38.460 -0.530 0.000 1.295 100 Y HN -0.124 nan 8.280 nan 0.000 0.487 101 N N 1.930 120.772 118.700 0.237 0.000 2.721 101 N HA -0.262 4.478 4.740 0.000 0.000 0.249 101 N C -0.949 174.611 175.510 0.083 0.000 1.072 101 N CA 1.083 54.251 53.050 0.196 0.000 0.710 101 N CB -1.243 37.394 38.487 0.250 0.000 0.993 101 N HN 0.861 nan 8.380 nan 0.000 0.547 102 N N -2.137 116.579 118.700 0.027 0.000 2.714 102 N HA -0.181 4.560 4.740 0.000 0.000 0.253 102 N C 1.010 176.501 175.510 -0.032 0.000 1.024 102 N CA 1.090 54.132 53.050 -0.014 0.000 0.726 102 N CB -1.315 37.175 38.487 0.005 0.000 0.908 102 N HN 0.694 nan 8.380 nan 0.000 0.542 103 G N -1.033 107.723 108.800 -0.073 0.000 2.985 103 G HA2 0.364 4.324 3.960 0.000 0.000 0.209 103 G HA3 0.364 4.324 3.960 0.000 0.000 0.209 103 G C 1.256 176.080 174.900 -0.127 0.000 1.165 103 G CA 0.906 45.951 45.100 -0.091 0.000 0.776 103 G HN 0.861 nan 8.290 nan 0.000 0.541 104 G N 0.160 108.890 108.800 -0.117 0.000 2.352 104 G HA2 -0.204 3.756 3.960 0.000 0.000 0.204 104 G HA3 -0.204 3.756 3.960 0.000 0.000 0.204 104 G C 1.087 175.945 174.900 -0.072 0.000 1.004 104 G CA 0.084 45.132 45.100 -0.087 0.000 0.648 104 G HN 0.475 nan 8.290 nan 0.000 0.491 105 R N 0.400 120.736 120.500 -0.275 0.000 2.508 105 R HA 0.270 4.610 4.340 0.000 0.000 0.300 105 R C 1.011 177.029 176.300 -0.470 0.000 0.970 105 R CA 0.363 56.188 56.100 -0.458 0.000 1.102 105 R CB 0.263 29.980 30.300 -0.971 0.000 1.246 105 R HN 0.251 nan 8.270 nan 0.000 0.539 106 D N 1.050 121.255 120.400 -0.325 0.000 2.133 106 D HA -0.245 4.395 4.640 0.000 0.000 0.195 106 D C 1.616 177.682 176.300 -0.391 0.000 0.997 106 D CA 1.580 55.345 54.000 -0.391 0.000 0.840 106 D CB -0.300 40.350 40.800 -0.249 0.000 0.947 106 D HN 0.460 nan 8.370 nan 0.000 0.452 107 Y N -0.122 120.007 120.300 -0.286 0.000 2.315 107 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 107 Y C 1.941 177.691 175.900 -0.249 0.000 1.154 107 Y CA 0.565 58.524 58.100 -0.236 0.000 1.229 107 Y CB -0.734 37.631 38.460 -0.160 0.000 0.980 107 Y HN -0.127 nan 8.280 nan 0.000 0.540 108 V N 1.657 120.944 119.914 -1.045 0.000 2.323 108 V HA -0.249 3.872 4.120 0.000 0.000 0.244 108 V C 2.786 178.535 176.094 -0.575 0.000 1.041 108 V CA 2.137 63.979 62.300 -0.763 0.000 1.025 108 V CB -0.805 30.616 31.823 -0.669 0.000 0.656 108 V HN 0.479 nan 8.190 nan 0.000 0.451 109 R N 0.611 120.594 120.500 -0.862 0.000 2.091 109 R HA -0.231 4.109 4.340 0.000 0.000 0.238 109 R C 2.127 177.868 176.300 -0.932 0.000 1.136 109 R CA 2.190 57.421 56.100 -1.448 0.000 0.959 109 R CB -0.292 28.773 30.300 -2.058 0.000 0.856 109 R HN 0.604 nan 8.270 nan 0.000 0.437 110 E N 0.129 119.894 120.200 -0.724 0.000 2.338 110 E HA -0.145 4.205 4.350 0.000 0.000 0.197 110 E C 1.679 178.167 176.600 -0.187 0.000 1.007 110 E CA 0.997 57.111 56.400 -0.477 0.000 0.849 110 E CB 0.136 29.640 29.700 -0.328 0.000 0.774 110 E HN 0.398 nan 8.360 nan 0.000 0.506 111 K N 0.489 120.780 120.400 -0.182 0.000 2.283 111 K HA -0.087 4.233 4.320 0.000 0.000 0.202 111 K C 0.157 176.750 176.600 -0.011 0.000 1.048 111 K CA 0.441 56.689 56.287 -0.066 0.000 0.948 111 K CB 0.048 32.513 32.500 -0.058 0.000 0.742 111 K HN 0.076 nan 8.250 nan 0.000 0.458 112 Q N 0.617 120.417 119.800 -0.001 0.000 2.451 112 Q HA -0.179 4.161 4.340 0.000 0.000 0.305 112 Q C -0.989 175.050 176.000 0.064 0.000 1.345 112 Q CA 0.128 55.981 55.803 0.084 0.000 0.854 112 Q CB -1.940 26.845 28.738 0.078 0.000 1.162 112 Q HN 0.355 nan 8.270 nan 0.000 0.440 113 L N -0.452 120.825 121.223 0.090 0.000 2.416 113 L HA 0.215 4.555 4.340 0.000 0.000 0.272 113 L C 1.347 178.264 176.870 0.077 0.000 1.161 113 L CA 0.552 55.447 54.840 0.092 0.000 0.845 113 L CB 0.543 42.678 42.059 0.127 0.000 1.119 113 L HN 0.386 nan 8.230 nan 0.000 0.464 114 A N 3.168 126.024 122.820 0.061 0.000 2.275 114 A HA 0.127 4.448 4.320 0.000 0.000 0.212 114 A C 0.441 178.187 177.584 0.270 0.000 1.201 114 A CA 0.242 52.323 52.037 0.074 0.000 0.843 114 A CB -0.102 18.905 19.000 0.011 0.000 0.873 114 A HN 0.839 nan 8.150 nan 0.000 0.492 115 E N -2.464 117.863 120.200 0.212 0.000 2.388 115 E HA 0.554 4.904 4.350 0.000 0.000 0.280 115 E C -1.772 174.962 176.600 0.222 0.000 1.019 115 E CA -0.817 55.695 56.400 0.186 0.000 0.806 115 E CB 0.930 30.691 29.700 0.102 0.000 1.246 115 E HN 0.118 nan 8.360 nan 0.000 0.443 116 Y N 1.170 121.482 120.300 0.020 0.000 2.521 116 Y HA 0.520 5.070 4.550 0.000 0.000 0.332 116 Y C -1.776 174.100 175.900 -0.040 0.000 1.121 116 Y CA -0.191 57.910 58.100 0.001 0.000 1.037 116 Y CB 2.268 40.738 38.460 0.018 0.000 1.330 116 Y HN 0.882 nan 8.280 nan 0.000 0.452 117 S N 4.494 119.702 115.700 -0.820 0.000 2.546 117 S HA 0.900 5.371 4.470 0.000 0.000 0.274 117 S C -2.009 172.120 174.600 -0.784 0.000 1.121 117 S CA -0.694 57.134 58.200 -0.620 0.000 0.887 117 S CB 1.705 64.710 63.200 -0.325 0.000 1.094 117 S HN 1.183 nan 8.310 nan 0.000 0.474 118 V N 1.121 120.769 119.914 -0.444 0.000 3.048 118 V HA 0.713 4.833 4.120 0.000 0.000 0.303 118 V C -1.312 174.699 176.094 -0.139 0.000 1.214 118 V CA -0.199 61.945 62.300 -0.261 0.000 0.984 118 V CB 2.401 34.153 31.823 -0.118 0.000 1.054 118 V HN 1.150 nan 8.190 nan 0.000 0.430 119 T N 4.258 118.764 114.554 -0.080 0.000 2.779 119 T HA 0.495 4.846 4.350 0.000 0.000 0.280 119 T C 0.028 174.727 174.700 -0.002 0.000 0.987 119 T CA 0.115 62.191 62.100 -0.039 0.000 0.966 119 T CB 1.198 70.046 68.868 -0.033 0.000 0.933 119 T HN 1.134 nan 8.240 nan 0.000 0.442 120 S N 2.397 118.110 115.700 0.021 0.000 2.589 120 S HA 0.395 4.865 4.470 0.000 0.000 0.265 120 S C 1.840 176.465 174.600 0.041 0.000 1.342 120 S CA -0.259 57.968 58.200 0.045 0.000 1.005 120 S CB 0.570 63.816 63.200 0.075 0.000 0.909 120 S HN 0.786 nan 8.310 nan 0.000 0.555 121 A N 1.428 124.274 122.820 0.043 0.000 2.024 121 A HA -0.022 4.298 4.320 0.000 0.000 0.220 121 A C 1.945 179.551 177.584 0.036 0.000 1.164 121 A CA 1.505 53.564 52.037 0.036 0.000 0.643 121 A CB -1.098 17.923 19.000 0.035 0.000 0.806 121 A HN 1.165 nan 8.150 nan 0.000 0.451 122 I N -5.179 115.419 120.570 0.047 0.000 3.812 122 I HA 0.503 4.674 4.170 0.000 0.000 0.320 122 I C 1.058 177.205 176.117 0.050 0.000 1.276 122 I CA 0.607 61.934 61.300 0.046 0.000 1.164 122 I CB -0.016 38.014 38.000 0.050 0.000 1.009 122 I HN 0.308 nan 8.210 nan 0.000 0.431 123 G N 1.107 109.937 108.800 0.049 0.000 2.148 123 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 123 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 123 G C 0.114 175.048 174.900 0.057 0.000 0.993 123 G CA 0.049 45.175 45.100 0.043 0.000 0.661 123 G HN 0.398 nan 8.290 nan 0.000 0.518 124 T N 1.206 115.809 114.554 0.081 0.000 2.743 124 T HA 0.484 4.834 4.350 0.000 0.000 0.293 124 T C 0.231 174.957 174.700 0.043 0.000 0.945 124 T CA -0.042 62.123 62.100 0.108 0.000 1.030 124 T CB 1.745 70.737 68.868 0.208 0.000 0.912 124 T HN 0.414 nan 8.240 nan 0.000 0.483 125 K N 3.085 123.491 120.400 0.010 0.000 2.172 125 K HA 0.556 4.876 4.320 0.000 0.000 0.276 125 K C -1.183 175.326 176.600 -0.153 0.000 1.013 125 K CA -0.568 55.679 56.287 -0.066 0.000 0.913 125 K CB 0.664 33.124 32.500 -0.066 0.000 1.055 125 K HN 0.336 nan 8.250 nan 0.000 0.461 126 V N 3.826 123.595 119.914 -0.241 0.000 2.588 126 V HA 0.338 4.458 4.120 0.000 0.000 0.304 126 V C -0.992 174.895 176.094 -0.346 0.000 1.042 126 V CA -0.879 61.160 62.300 -0.435 0.000 0.877 126 V CB 1.711 33.227 31.823 -0.511 0.000 0.996 126 V HN 0.852 nan 8.190 nan 0.000 0.425 127 E N 2.819 122.803 120.200 -0.360 0.000 2.222 127 E HA 0.692 5.042 4.350 0.000 0.000 0.267 127 E C -1.510 174.949 176.600 -0.234 0.000 0.884 127 E CA -0.770 55.479 56.400 -0.252 0.000 0.764 127 E CB 2.946 32.525 29.700 -0.202 0.000 1.169 127 E HN 0.422 nan 8.360 nan 0.000 0.413 128 V N 2.891 122.726 119.914 -0.132 0.000 2.417 128 V HA 0.394 4.515 4.120 0.000 0.000 0.291 128 V C -0.754 175.303 176.094 -0.062 0.000 1.024 128 V CA -0.773 61.457 62.300 -0.117 0.000 0.861 128 V CB 1.677 33.455 31.823 -0.076 0.000 0.985 128 V HN 0.455 nan 8.190 nan 0.000 0.436 129 V N 6.336 126.192 119.914 -0.097 0.000 2.482 129 V HA 0.551 4.671 4.120 0.000 0.000 0.295 129 V C -1.261 174.812 176.094 -0.035 0.000 1.026 129 V CA -0.463 61.825 62.300 -0.020 0.000 0.856 129 V CB 1.489 33.291 31.823 -0.036 0.000 1.001 129 V HN 0.734 nan 8.190 nan 0.000 0.424 130 Y N 4.680 124.984 120.300 0.008 0.000 2.496 130 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 130 Y C 1.947 177.856 175.900 0.017 0.000 1.080 130 Y CA 0.923 59.034 58.100 0.017 0.000 1.355 130 Y CB 1.716 40.189 38.460 0.022 0.000 1.193 130 Y HN 0.847 nan 8.280 nan 0.000 0.523 131 T N -1.585 113.049 114.554 0.134 0.000 3.044 131 T HA 0.144 4.494 4.350 0.000 0.000 0.255 131 T C 0.196 174.960 174.700 0.107 0.000 1.073 131 T CA 0.165 62.320 62.100 0.092 0.000 1.125 131 T CB -0.046 68.856 68.868 0.057 0.000 0.908 131 T HN 0.211 nan 8.240 nan 0.000 0.480 132 V N 1.693 121.696 119.914 0.149 0.000 2.349 132 V HA 0.764 4.885 4.120 0.000 0.000 0.284 132 V C 0.545 176.747 176.094 0.180 0.000 1.014 132 V CA -0.560 61.819 62.300 0.133 0.000 0.826 132 V CB 0.904 32.792 31.823 0.109 0.000 1.009 132 V HN 0.471 nan 8.190 nan 0.000 0.431 133 A N 3.085 125.969 122.820 0.108 0.000 2.431 133 A HA 0.739 5.059 4.320 0.000 0.000 0.239 133 A C 0.723 178.298 177.584 -0.014 0.000 1.230 133 A CA 0.710 52.760 52.037 0.021 0.000 0.928 133 A CB 0.177 19.185 19.000 0.014 0.000 1.006 133 A HN 0.921 nan 8.150 nan 0.000 0.520 134 E N -1.278 118.943 120.200 0.036 0.000 2.369 134 E HA 0.651 5.001 4.350 0.000 0.000 0.270 134 E C 0.342 176.985 176.600 0.071 0.000 0.909 134 E CA -0.179 56.248 56.400 0.046 0.000 0.775 134 E CB 0.713 30.434 29.700 0.035 0.000 1.270 134 E HN 2.026 nan 8.360 nan 0.000 0.445 135 G N 0.481 109.337 108.800 0.093 0.000 2.660 135 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 135 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 135 G C 0.347 175.313 174.900 0.110 0.000 1.345 135 G CA 0.519 45.664 45.100 0.074 0.000 0.877 135 G HN 1.510 nan 8.290 nan 0.000 0.549 136 N N 0.257 118.921 118.700 -0.060 0.000 2.373 136 N HA 0.110 4.850 4.740 0.000 0.000 0.181 136 N C 0.407 175.883 175.510 -0.057 0.000 1.082 136 N CA 0.559 53.449 53.050 -0.266 0.000 0.885 136 N CB 0.252 38.419 38.487 -0.532 0.000 0.977 136 N HN 0.419 nan 8.380 nan 0.000 0.462 137 N N 0.930 119.638 118.700 0.012 0.000 2.904 137 N HA 0.254 4.994 4.740 0.000 0.000 0.257 137 N C -0.990 174.573 175.510 0.088 0.000 1.363 137 N CA -0.239 52.835 53.050 0.040 0.000 0.856 137 N CB 1.156 39.650 38.487 0.011 0.000 1.166 137 N HN 0.142 nan 8.380 nan 0.000 0.499 138 L N 0.761 122.068 121.223 0.140 0.000 2.399 138 L HA 0.408 4.749 4.340 0.000 0.000 0.266 138 L C 0.572 177.552 176.870 0.184 0.000 1.114 138 L CA -0.238 54.722 54.840 0.201 0.000 0.804 138 L CB 0.842 43.071 42.059 0.284 0.000 1.146 138 L HN 0.151 nan 8.230 nan 0.000 0.451 139 E N 1.059 121.382 120.200 0.205 0.000 2.308 139 E HA 0.760 5.110 4.350 0.000 0.000 0.275 139 E C -1.367 175.243 176.600 0.017 0.000 0.890 139 E CA -0.794 55.665 56.400 0.099 0.000 0.754 139 E CB 2.471 32.222 29.700 0.085 0.000 1.207 139 E HN 0.632 nan 8.360 nan 0.000 0.426 140 A N 2.774 125.520 122.820 -0.124 0.000 2.572 140 A HA 0.606 4.926 4.320 0.000 0.000 0.295 140 A C -1.293 176.230 177.584 -0.101 0.000 1.072 140 A CA -0.961 50.916 52.037 -0.265 0.000 0.691 140 A CB 1.327 19.844 19.000 -0.806 0.000 1.291 140 A HN 0.525 nan 8.150 nan 0.000 0.404 141 N N 0.209 118.869 118.700 -0.067 0.000 2.473 141 N HA 0.522 5.262 4.740 0.000 0.000 0.291 141 N C -0.980 174.503 175.510 -0.045 0.000 1.083 141 N CA -0.251 52.822 53.050 0.037 0.000 0.951 141 N CB 1.845 40.344 38.487 0.020 0.000 1.164 141 N HN 0.329 nan 8.380 nan 0.000 0.480 142 V N 3.264 123.179 119.914 0.002 0.000 2.357 142 V HA 0.478 4.599 4.120 0.000 0.000 0.284 142 V C 0.090 176.087 176.094 -0.161 0.000 1.018 142 V CA -0.608 61.595 62.300 -0.162 0.000 0.841 142 V CB 0.731 32.448 31.823 -0.178 0.000 0.991 142 V HN 0.474 nan 8.190 nan 0.000 0.437 143 I N 5.329 125.711 120.570 -0.313 0.000 2.418 143 I HA 0.482 4.652 4.170 0.000 0.000 0.287 143 I C -0.871 175.003 176.117 -0.404 0.000 1.008 143 I CA -0.213 60.967 61.300 -0.200 0.000 1.104 143 I CB 1.555 39.463 38.000 -0.154 0.000 1.264 143 I HN 0.370 nan 8.210 nan 0.000 0.438 144 F N 4.672 124.515 119.950 -0.178 0.000 2.408 144 F HA 0.634 5.161 4.527 0.000 0.000 0.344 144 F C 0.713 176.463 175.800 -0.083 0.000 1.112 144 F CA -0.127 57.742 58.000 -0.218 0.000 1.096 144 F CB 1.771 40.574 39.000 -0.327 0.000 1.129 144 F HN 0.531 nan 8.300 nan 0.000 0.486 145 S N 0.000 115.754 115.700 0.091 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.245 58.200 0.074 0.000 1.107 145 S CB 0.000 63.210 63.200 0.017 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517