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 2c57_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRXXX XXGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 5.016 125.340 120.400 -0.127 0.000 2.234 2 K HA 0.782 5.102 4.320 -0.000 0.000 0.277 2 K C -1.087 175.418 176.600 -0.158 0.000 1.038 2 K CA -0.412 55.753 56.287 -0.203 0.000 0.888 2 K CB 1.036 33.314 32.500 -0.370 0.000 1.091 2 K HN 0.586 nan 8.250 nan 0.000 0.467 3 I N 3.086 123.608 120.570 -0.081 0.000 2.404 3 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 3 I C -0.490 175.685 176.117 0.097 0.000 0.992 3 I CA -1.265 60.058 61.300 0.039 0.000 1.149 3 I CB 1.401 39.416 38.000 0.025 0.000 1.315 3 I HN 0.577 nan 8.210 nan 0.000 0.446 4 L N 8.188 129.552 121.223 0.235 0.000 2.292 4 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 4 L C -0.373 176.543 176.870 0.077 0.000 1.065 4 L CA -0.223 54.712 54.840 0.159 0.000 0.806 4 L CB 1.362 43.439 42.059 0.030 0.000 1.175 4 L HN 0.296 nan 8.230 nan 0.000 0.431 5 V N 6.553 126.498 119.914 0.051 0.000 2.384 5 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 5 V C 0.096 176.317 176.094 0.212 0.000 1.020 5 V CA -0.529 61.856 62.300 0.142 0.000 0.850 5 V CB 1.192 33.124 31.823 0.183 0.000 0.987 5 V HN 0.565 nan 8.190 nan 0.000 0.436 6 I N 4.921 125.632 120.570 0.235 0.000 2.390 6 I HA 0.365 4.535 4.170 -0.000 0.000 0.283 6 I C -0.373 175.896 176.117 0.253 0.000 1.016 6 I CA -0.467 61.003 61.300 0.282 0.000 1.151 6 I CB 1.590 39.745 38.000 0.257 0.000 1.293 6 I HN 0.566 nan 8.210 nan 0.000 0.458 7 Q N 5.067 125.003 119.800 0.227 0.000 2.256 7 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 7 Q C 0.331 176.383 176.000 0.085 0.000 0.916 7 Q CA -0.310 55.590 55.803 0.162 0.000 0.932 7 Q CB 2.452 31.272 28.738 0.137 0.000 1.207 7 Q HN 0.788 nan 8.270 nan 0.000 0.426 8 G N 2.933 111.776 108.800 0.072 0.000 2.510 8 G HA2 0.439 4.399 3.960 -0.000 0.000 0.280 8 G HA3 0.439 4.399 3.960 -0.000 0.000 0.280 8 G C -2.367 172.476 174.900 -0.094 0.000 1.386 8 G CA -1.171 43.937 45.100 0.013 0.000 1.047 8 G HN 0.382 nan 8.290 nan 0.000 0.527 9 P HA -0.023 nan 4.420 nan 0.000 0.267 9 P C 0.029 177.224 177.300 -0.176 0.000 1.200 9 P CA 0.216 63.150 63.100 -0.277 0.000 0.772 9 P CB 0.652 32.001 31.700 -0.585 0.000 0.855 10 N N -0.221 118.407 118.700 -0.119 0.000 2.922 10 N HA -0.212 4.528 4.740 -0.000 0.000 0.224 10 N C 1.372 176.849 175.510 -0.055 0.000 0.833 10 N CA 1.352 54.356 53.050 -0.077 0.000 1.103 10 N CB -1.759 36.684 38.487 -0.074 0.000 1.000 10 N HN 0.428 nan 8.380 nan 0.000 0.621 11 L N 1.749 122.942 121.223 -0.051 0.000 2.197 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 11 L C 2.113 178.949 176.870 -0.057 0.000 1.095 11 L CA 1.909 56.730 54.840 -0.032 0.000 0.764 11 L CB -0.539 41.517 42.059 -0.004 0.000 0.897 11 L HN 0.429 nan 8.230 nan 0.000 0.436 12 N N -0.495 118.169 118.700 -0.060 0.000 2.459 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.181 12 N C 1.330 176.804 175.510 -0.059 0.000 1.046 12 N CA 0.907 53.916 53.050 -0.068 0.000 0.904 12 N CB -0.155 38.301 38.487 -0.052 0.000 0.964 12 N HN 0.321 nan 8.380 nan 0.000 0.444 13 M N 0.872 120.443 119.600 -0.048 0.000 2.568 13 M HA 0.246 4.726 4.480 -0.000 0.000 0.226 13 M C 0.081 176.357 176.300 -0.040 0.000 1.148 13 M CA -0.187 55.090 55.300 -0.040 0.000 1.007 13 M CB -0.778 31.803 32.600 -0.033 0.000 1.651 13 M HN 0.050 nan 8.290 nan 0.000 0.488 14 L N 0.147 121.340 121.223 -0.050 0.000 2.410 14 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 14 L C 1.386 178.228 176.870 -0.046 0.000 1.152 14 L CA 0.218 55.031 54.840 -0.046 0.000 0.855 14 L CB 0.225 42.250 42.059 -0.056 0.000 1.129 14 L HN 0.622 nan 8.230 nan 0.000 0.463 15 G N 0.275 109.055 108.800 -0.034 0.000 2.352 15 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.204 15 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.204 15 G C 0.600 175.486 174.900 -0.023 0.000 1.004 15 G CA 0.633 45.715 45.100 -0.030 0.000 0.648 15 G HN 0.824 nan 8.290 nan 0.000 0.491 16 H N -0.274 118.782 119.070 -0.023 0.000 2.460 16 H HA 0.780 5.336 4.556 -0.000 0.000 0.297 16 H C 2.029 177.348 175.328 -0.016 0.000 1.023 16 H CA 1.946 57.983 56.048 -0.018 0.000 1.321 16 H CB -0.622 29.130 29.762 -0.017 0.000 1.455 16 H HN 1.267 nan 8.280 nan 0.000 0.539 24 M N 0.757 120.352 119.600 -0.009 0.000 3.759 24 M HA 0.627 5.107 4.480 -0.000 0.000 0.190 24 M C -0.248 176.041 176.300 -0.019 0.000 1.478 24 M CA -0.182 55.110 55.300 -0.013 0.000 1.691 24 M CB -1.070 31.523 32.600 -0.011 0.000 1.113 24 M HN 0.831 nan 8.290 nan 0.000 0.542 25 V N 1.314 121.214 119.914 -0.024 0.000 2.588 25 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 25 V C 0.621 176.680 176.094 -0.058 0.000 1.042 25 V CA -0.574 61.704 62.300 -0.037 0.000 0.877 25 V CB 2.111 33.916 31.823 -0.030 0.000 0.996 25 V HN 0.840 nan 8.190 nan 0.000 0.425 26 T N 1.547 116.054 114.554 -0.078 0.000 2.849 26 T HA 0.391 4.740 4.350 -0.000 0.000 0.284 26 T C 0.975 175.567 174.700 -0.181 0.000 1.004 26 T CA -0.394 61.640 62.100 -0.110 0.000 1.021 26 T CB 1.255 70.061 68.868 -0.103 0.000 1.013 26 T HN 0.399 nan 8.240 nan 0.000 0.527 27 L N 0.742 121.830 121.223 -0.225 0.000 2.046 27 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 27 L C 1.972 178.496 176.870 -0.578 0.000 1.077 27 L CA 1.925 56.523 54.840 -0.404 0.000 0.747 27 L CB -1.099 40.741 42.059 -0.364 0.000 0.896 27 L HN 0.712 nan 8.230 nan 0.000 0.432 28 D N -0.529 119.657 120.400 -0.358 0.000 2.133 28 D HA -0.268 4.372 4.640 -0.000 0.000 0.192 28 D C 2.179 178.327 176.300 -0.253 0.000 1.001 28 D CA 1.655 55.490 54.000 -0.275 0.000 0.844 28 D CB -0.181 40.536 40.800 -0.138 0.000 0.944 28 D HN 0.527 nan 8.370 nan 0.000 0.447 29 Q N -0.208 119.473 119.800 -0.198 0.000 2.124 29 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 29 Q C 2.477 178.377 176.000 -0.168 0.000 0.977 29 Q CA 0.760 56.479 55.803 -0.140 0.000 0.850 29 Q CB -0.064 28.615 28.738 -0.098 0.000 0.901 29 Q HN 0.359 nan 8.270 nan 0.000 0.429 30 I N -0.306 120.104 120.570 -0.267 0.000 2.163 30 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 30 I C 1.985 177.953 176.117 -0.248 0.000 1.085 30 I CA 1.572 62.704 61.300 -0.281 0.000 1.347 30 I CB -0.359 37.385 38.000 -0.427 0.000 1.044 30 I HN 0.303 nan 8.210 nan 0.000 0.408 31 H N 0.553 119.362 119.070 -0.434 0.000 2.319 31 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 31 H C 2.177 177.304 175.328 -0.336 0.000 1.092 31 H CA 1.427 57.069 56.048 -0.677 0.000 1.302 31 H CB -0.065 28.852 29.762 -1.408 0.000 1.373 31 H HN 0.498 nan 8.280 nan 0.000 0.497 32 E N 0.880 121.015 120.200 -0.108 0.000 2.268 32 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 32 E C 1.974 178.597 176.600 0.039 0.000 0.995 32 E CA 0.825 57.220 56.400 -0.009 0.000 0.836 32 E CB -0.157 29.535 29.700 -0.015 0.000 0.763 32 E HN 0.543 nan 8.360 nan 0.000 0.491 33 I N 1.194 121.774 120.570 0.016 0.000 2.142 33 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 33 I C 2.705 178.898 176.117 0.126 0.000 1.078 33 I CA 1.321 62.656 61.300 0.057 0.000 1.343 33 I CB -0.206 37.811 38.000 0.029 0.000 1.046 33 I HN 0.157 nan 8.210 nan 0.000 0.405 34 M N -0.351 119.327 119.600 0.129 0.000 2.110 34 M HA -0.341 4.139 4.480 -0.000 0.000 0.257 34 M C 2.353 178.813 176.300 0.266 0.000 1.071 34 M CA 2.025 57.453 55.300 0.213 0.000 1.096 34 M CB -0.802 31.954 32.600 0.260 0.000 1.300 34 M HN 0.179 nan 8.290 nan 0.000 0.411 35 Q N 0.140 120.083 119.800 0.238 0.000 2.047 35 Q HA -0.185 4.155 4.340 -0.000 0.000 0.211 35 Q C 2.015 178.114 176.000 0.165 0.000 1.005 35 Q CA 2.971 58.894 55.803 0.200 0.000 0.866 35 Q CB -0.580 28.260 28.738 0.169 0.000 0.938 35 Q HN 0.507 nan 8.270 nan 0.000 0.414 36 T N 0.113 114.755 114.554 0.148 0.000 2.685 36 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 36 T C 1.323 176.114 174.700 0.151 0.000 1.034 36 T CA 1.451 63.624 62.100 0.123 0.000 1.149 36 T CB -0.494 68.441 68.868 0.111 0.000 0.860 36 T HN 0.311 nan 8.240 nan 0.000 0.449 37 F N 1.550 121.530 119.950 0.049 0.000 2.134 37 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 37 F C 2.147 177.971 175.800 0.040 0.000 1.097 37 F CA 0.780 58.806 58.000 0.045 0.000 1.264 37 F CB -0.330 38.703 39.000 0.055 0.000 1.001 37 F HN -0.051 nan 8.300 nan 0.000 0.479 38 V N 0.411 120.416 119.914 0.151 0.000 2.255 38 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 38 V C 2.718 178.799 176.094 -0.022 0.000 1.038 38 V CA 2.514 64.836 62.300 0.037 0.000 1.008 38 V CB -1.766 30.121 31.823 0.108 0.000 0.645 38 V HN 0.331 nan 8.190 nan 0.000 0.449 39 K N 0.050 120.465 120.400 0.025 0.000 2.218 39 K HA -0.271 4.049 4.320 -0.000 0.000 0.205 39 K C 2.078 178.665 176.600 -0.022 0.000 1.046 39 K CA 2.098 58.391 56.287 0.011 0.000 0.933 39 K CB -0.621 31.901 32.500 0.037 0.000 0.728 39 K HN 0.579 nan 8.250 nan 0.000 0.454 40 Q N -0.411 119.360 119.800 -0.049 0.000 2.178 40 Q HA 0.053 4.393 4.340 -0.000 0.000 0.195 40 Q C 2.414 178.321 176.000 -0.154 0.000 0.960 40 Q CA 1.643 57.396 55.803 -0.083 0.000 0.843 40 Q CB -0.592 28.108 28.738 -0.065 0.000 0.927 40 Q HN 0.452 nan 8.270 nan 0.000 0.487 41 G N 1.738 110.368 108.800 -0.283 0.000 2.615 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.213 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.213 41 G C 0.678 175.470 174.900 -0.179 0.000 1.135 41 G CA 0.741 45.639 45.100 -0.336 0.000 0.772 41 G HN 0.591 nan 8.290 nan 0.000 0.542 42 N N -1.451 117.178 118.700 -0.118 0.000 2.693 42 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 42 N C -0.061 175.414 175.510 -0.058 0.000 1.119 42 N CA 0.645 53.653 53.050 -0.071 0.000 0.717 42 N CB -1.362 37.089 38.487 -0.059 0.000 1.071 42 N HN 0.415 nan 8.380 nan 0.000 0.555 43 L N 0.324 121.510 121.223 -0.062 0.000 2.292 43 L HA 0.270 4.610 4.340 -0.000 0.000 0.284 43 L C 0.982 177.841 176.870 -0.018 0.000 1.065 43 L CA -0.602 54.217 54.840 -0.036 0.000 0.806 43 L CB 0.893 42.936 42.059 -0.028 0.000 1.175 43 L HN 0.006 nan 8.230 nan 0.000 0.431 44 D N 4.023 124.414 120.400 -0.016 0.000 2.441 44 D HA 0.130 4.770 4.640 -0.000 0.000 0.243 44 D C -1.038 175.252 176.300 -0.016 0.000 1.257 44 D CA 0.141 54.131 54.000 -0.017 0.000 1.027 44 D CB 0.476 41.264 40.800 -0.019 0.000 1.084 44 D HN 0.216 nan 8.370 nan 0.000 0.514 45 V N 3.814 123.719 119.914 -0.014 0.000 2.532 45 V HA 0.123 4.243 4.120 -0.000 0.000 0.294 45 V C -0.306 175.766 176.094 -0.036 0.000 1.036 45 V CA -0.946 61.344 62.300 -0.017 0.000 0.876 45 V CB 1.736 33.569 31.823 0.016 0.000 1.012 45 V HN 0.286 nan 8.190 nan 0.000 0.432 46 E N 4.321 124.477 120.200 -0.073 0.000 2.257 46 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 46 E C -0.627 175.888 176.600 -0.142 0.000 1.049 46 E CA 0.222 56.558 56.400 -0.107 0.000 0.876 46 E CB 0.828 30.443 29.700 -0.142 0.000 1.035 46 E HN 0.514 nan 8.360 nan 0.000 0.419 47 L N 2.597 123.711 121.223 -0.181 0.000 2.331 47 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 47 L C 0.137 176.689 176.870 -0.529 0.000 1.022 47 L CA -0.690 53.948 54.840 -0.337 0.000 0.812 47 L CB 1.610 43.434 42.059 -0.392 0.000 1.257 47 L HN 0.538 nan 8.230 nan 0.000 0.435 48 E N 1.710 121.570 120.200 -0.567 0.000 2.272 48 E HA 0.498 4.848 4.350 -0.000 0.000 0.269 48 E C -1.801 174.406 176.600 -0.656 0.000 0.877 48 E CA -0.630 55.463 56.400 -0.511 0.000 0.755 48 E CB 1.679 31.338 29.700 -0.069 0.000 1.192 48 E HN 0.286 nan 8.360 nan 0.000 0.422 49 F N 3.668 123.585 119.950 -0.056 0.000 2.436 49 F HA 0.547 5.074 4.527 -0.000 0.000 0.340 49 F C -0.552 175.318 175.800 0.117 0.000 1.113 49 F CA -0.898 57.015 58.000 -0.146 0.000 1.022 49 F CB 1.164 39.795 39.000 -0.615 0.000 1.128 49 F HN 0.372 nan 8.300 nan 0.000 0.466 50 F N 3.753 123.782 119.950 0.131 0.000 2.557 50 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 50 F C -1.222 174.669 175.800 0.151 0.000 1.141 50 F CA -0.390 57.682 58.000 0.120 0.000 0.922 50 F CB 1.435 40.471 39.000 0.060 0.000 1.194 50 F HN 0.428 nan 8.300 nan 0.000 0.443 51 Q N 4.360 123.895 119.800 -0.442 0.000 2.365 51 Q HA 0.581 4.921 4.340 -0.000 0.000 0.269 51 Q C -1.663 173.987 176.000 -0.582 0.000 1.061 51 Q CA -0.300 55.310 55.803 -0.321 0.000 0.816 51 Q CB 2.423 31.104 28.738 -0.094 0.000 1.325 51 Q HN 0.895 nan 8.270 nan 0.000 0.446 52 T N 1.901 116.272 114.554 -0.304 0.000 2.853 52 T HA 0.429 4.779 4.350 -0.000 0.000 0.311 52 T C -0.626 174.118 174.700 0.073 0.000 1.307 52 T CA -0.451 61.572 62.100 -0.128 0.000 1.019 52 T CB 0.845 69.665 68.868 -0.079 0.000 1.264 52 T HN 0.586 nan 8.240 nan 0.000 0.497 53 N N 1.458 120.278 118.700 0.201 0.000 2.235 53 N HA 0.258 4.998 4.740 -0.000 0.000 0.209 53 N C -1.085 174.516 175.510 0.151 0.000 1.122 53 N CA 0.084 53.187 53.050 0.089 0.000 0.845 53 N CB 0.041 38.502 38.487 -0.044 0.000 1.004 53 N HN 0.421 nan 8.380 nan 0.000 0.499 54 F N 0.692 120.794 119.950 0.252 0.000 2.426 54 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 54 F C 1.743 177.685 175.800 0.236 0.000 1.124 54 F CA -1.110 57.035 58.000 0.242 0.000 1.008 54 F CB 1.687 40.771 39.000 0.140 0.000 1.139 54 F HN -0.063 nan 8.300 nan 0.000 0.452 55 E N 2.810 123.050 120.200 0.067 0.000 2.049 55 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 55 E C 2.245 178.841 176.600 -0.006 0.000 1.007 55 E CA 1.793 57.997 56.400 -0.327 0.000 0.809 55 E CB -0.166 29.096 29.700 -0.730 0.000 0.749 55 E HN 0.947 nan 8.360 nan 0.000 0.450 56 G N 0.457 109.302 108.800 0.074 0.000 2.469 56 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 56 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 56 G C 1.341 176.312 174.900 0.119 0.000 1.136 56 G CA 0.997 46.148 45.100 0.086 0.000 0.759 56 G HN 0.353 nan 8.290 nan 0.000 0.562 57 E N -0.268 120.062 120.200 0.217 0.000 2.208 57 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 57 E C 2.528 179.306 176.600 0.296 0.000 0.988 57 E CA 0.122 56.672 56.400 0.251 0.000 0.828 57 E CB -0.054 29.854 29.700 0.346 0.000 0.763 57 E HN 0.517 nan 8.360 nan 0.000 0.478 58 I N 0.806 121.557 120.570 0.301 0.000 2.179 58 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 58 I C 2.314 178.493 176.117 0.103 0.000 1.088 58 I CA 1.090 62.541 61.300 0.252 0.000 1.357 58 I CB -0.383 37.774 38.000 0.263 0.000 1.051 58 I HN 0.111 nan 8.210 nan 0.000 0.409 59 I N 0.985 121.595 120.570 0.066 0.000 2.127 59 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 59 I C 2.171 178.280 176.117 -0.014 0.000 1.075 59 I CA 1.589 62.898 61.300 0.014 0.000 1.334 59 I CB -0.543 37.456 38.000 -0.001 0.000 1.040 59 I HN 0.184 nan 8.210 nan 0.000 0.405 60 D N 0.680 121.072 120.400 -0.013 0.000 2.123 60 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 60 D C 2.102 178.330 176.300 -0.120 0.000 0.992 60 D CA 1.268 55.234 54.000 -0.055 0.000 0.833 60 D CB -0.142 40.629 40.800 -0.048 0.000 0.954 60 D HN 0.103 nan 8.370 nan 0.000 0.455 61 K N 0.320 120.628 120.400 -0.155 0.000 2.025 61 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 61 K C 2.063 178.520 176.600 -0.239 0.000 1.049 61 K CA 0.631 56.735 56.287 -0.305 0.000 0.933 61 K CB -0.297 31.919 32.500 -0.472 0.000 0.714 61 K HN 0.118 nan 8.250 nan 0.000 0.438 62 I N 0.798 121.288 120.570 -0.133 0.000 2.163 62 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 62 I C 2.336 178.391 176.117 -0.105 0.000 1.085 62 I CA 1.492 62.729 61.300 -0.105 0.000 1.347 62 I CB -0.390 37.585 38.000 -0.042 0.000 1.044 62 I HN 0.312 nan 8.210 nan 0.000 0.408 63 Q N 0.444 120.193 119.800 -0.085 0.000 2.135 63 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 63 Q C 2.014 177.958 176.000 -0.093 0.000 0.981 63 Q CA 1.645 57.404 55.803 -0.072 0.000 0.856 63 Q CB -0.160 28.543 28.738 -0.057 0.000 0.902 63 Q HN 0.553 nan 8.270 nan 0.000 0.425 64 E N 0.001 120.117 120.200 -0.139 0.000 2.285 64 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 64 E C 2.124 178.619 176.600 -0.174 0.000 0.997 64 E CA 0.861 57.170 56.400 -0.152 0.000 0.845 64 E CB 0.105 29.687 29.700 -0.196 0.000 0.782 64 E HN 0.295 nan 8.360 nan 0.000 0.491 65 S N 0.285 115.845 115.700 -0.234 0.000 2.370 65 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 65 S C 2.075 176.643 174.600 -0.053 0.000 1.033 65 S CA 1.173 59.229 58.200 -0.241 0.000 1.011 65 S CB -0.550 62.520 63.200 -0.216 0.000 0.852 65 S HN 0.112 nan 8.310 nan 0.000 0.457 66 V N 1.820 121.706 119.914 -0.046 0.000 3.025 66 V HA -0.035 4.085 4.120 -0.000 0.000 0.269 66 V C 1.525 177.624 176.094 0.010 0.000 1.159 66 V CA 1.051 63.344 62.300 -0.011 0.000 1.171 66 V CB -2.089 29.722 31.823 -0.019 0.000 0.762 66 V HN 0.676 nan 8.190 nan 0.000 0.530 67 G N -1.107 107.705 108.800 0.021 0.000 2.332 67 G HA2 0.440 4.400 3.960 -0.000 0.000 0.310 67 G HA3 0.440 4.400 3.960 -0.000 0.000 0.310 67 G C 0.588 175.539 174.900 0.084 0.000 1.123 67 G CA 0.420 45.545 45.100 0.040 0.000 0.873 67 G HN 0.151 nan 8.290 nan 0.000 0.460 68 S N 2.460 118.191 115.700 0.052 0.000 1.749 68 S HA -0.384 4.086 4.470 -0.000 0.000 0.537 68 S C 2.202 176.837 174.600 0.059 0.000 0.914 68 S CA 2.682 60.906 58.200 0.040 0.000 3.383 68 S CB -0.714 62.493 63.200 0.011 0.000 2.354 68 S HN 1.033 nan 8.310 nan 0.000 0.592 69 D N 0.176 120.576 120.400 -0.001 0.000 3.349 69 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 69 D C 0.222 176.382 176.300 -0.234 0.000 1.174 69 D CA 1.846 55.772 54.000 -0.123 0.000 0.955 69 D CB -0.737 39.943 40.800 -0.199 0.000 0.858 69 D HN 0.586 nan 8.370 nan 0.000 0.496 70 Y N 0.134 120.413 120.300 -0.035 0.000 2.350 70 Y HA 0.381 4.931 4.550 -0.000 0.000 0.340 70 Y C 1.200 177.087 175.900 -0.022 0.000 1.006 70 Y CA -0.550 57.529 58.100 -0.035 0.000 1.166 70 Y CB 1.328 39.763 38.460 -0.042 0.000 1.168 70 Y HN -0.172 nan 8.280 nan 0.000 0.502 71 E N 1.578 121.830 120.200 0.088 0.000 2.415 71 E HA 0.251 4.601 4.350 -0.000 0.000 0.197 71 E C 0.661 177.306 176.600 0.075 0.000 1.007 71 E CA 0.160 56.600 56.400 0.066 0.000 0.890 71 E CB 0.703 30.421 29.700 0.030 0.000 0.891 71 E HN 0.795 nan 8.360 nan 0.000 0.496 72 G N 0.121 108.979 108.800 0.097 0.000 2.677 72 G HA2 0.598 4.557 3.960 -0.000 0.000 0.291 72 G HA3 0.598 4.557 3.960 -0.000 0.000 0.291 72 G C -1.538 173.415 174.900 0.088 0.000 1.435 72 G CA -0.756 44.391 45.100 0.078 0.000 0.826 72 G HN -0.015 nan 8.290 nan 0.000 0.491 73 I N 0.658 121.265 120.570 0.063 0.000 2.498 73 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 73 I C -0.691 175.464 176.117 0.063 0.000 1.032 73 I CA -0.688 60.648 61.300 0.060 0.000 1.073 73 I CB 2.264 40.283 38.000 0.032 0.000 1.251 73 I HN 0.218 nan 8.210 nan 0.000 0.426 74 I N 6.791 127.414 120.570 0.088 0.000 2.412 74 I HA 0.544 4.714 4.170 -0.000 0.000 0.296 74 I C -0.664 175.531 176.117 0.129 0.000 0.987 74 I CA -0.614 60.746 61.300 0.100 0.000 1.180 74 I CB 2.208 40.296 38.000 0.146 0.000 1.340 74 I HN 0.454 nan 8.210 nan 0.000 0.455 75 I N 5.873 126.499 120.570 0.093 0.000 2.680 75 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 75 I C -1.638 174.511 176.117 0.054 0.000 1.244 75 I CA -0.437 60.928 61.300 0.109 0.000 1.042 75 I CB 1.805 39.858 38.000 0.089 0.000 1.277 75 I HN 0.497 nan 8.210 nan 0.000 0.423 76 N N 8.768 127.537 118.700 0.115 0.000 2.800 76 N HA 0.456 5.196 4.740 -0.000 0.000 0.240 76 N C -2.275 173.290 175.510 0.092 0.000 1.096 76 N CA -2.463 50.616 53.050 0.049 0.000 0.877 76 N CB 1.316 39.898 38.487 0.159 0.000 1.138 76 N HN 0.307 nan 8.380 nan 0.000 0.509 77 P HA 0.013 nan 4.420 nan 0.000 0.226 77 P C 0.795 178.146 177.300 0.084 0.000 1.146 77 P CA 0.849 64.039 63.100 0.150 0.000 0.773 77 P CB -0.063 31.741 31.700 0.173 0.000 0.772 78 G N 0.105 108.951 108.800 0.077 0.000 2.581 78 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.291 78 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.291 78 G C 1.331 176.217 174.900 -0.023 0.000 1.277 78 G CA 0.466 45.581 45.100 0.025 0.000 0.959 78 G HN 0.346 nan 8.290 nan 0.000 0.554 79 A N -1.660 121.133 122.820 -0.046 0.000 2.038 79 A HA -0.082 4.238 4.320 -0.000 0.000 0.224 79 A C 2.199 179.895 177.584 0.187 0.000 1.190 79 A CA 3.016 55.107 52.037 0.090 0.000 0.668 79 A CB -0.538 18.445 19.000 -0.029 0.000 0.820 79 A HN 1.023 nan 8.150 nan 0.000 0.474 80 F N 0.334 120.319 119.950 0.059 0.000 2.502 80 F HA -0.017 4.510 4.527 0.000 0.000 0.298 80 F C 2.592 178.406 175.800 0.023 0.000 1.111 80 F CA 0.364 58.400 58.000 0.059 0.000 1.445 80 F CB -1.163 37.875 39.000 0.062 0.000 1.081 80 F HN 0.164 nan 8.300 nan 0.000 0.558 81 S N -0.652 115.084 115.700 0.059 0.000 2.372 81 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 81 S C 1.756 176.267 174.600 -0.149 0.000 1.044 81 S CA 1.680 59.795 58.200 -0.142 0.000 1.050 81 S CB -0.461 62.499 63.200 -0.400 0.000 0.901 81 S HN 0.479 nan 8.310 nan 0.000 0.447 82 H N -0.024 119.149 119.070 0.172 0.000 2.551 82 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 82 H C 2.027 177.447 175.328 0.154 0.000 0.964 82 H CA 1.584 57.683 56.048 0.085 0.000 1.180 82 H CB -0.089 29.740 29.762 0.111 0.000 1.408 82 H HN 0.627 nan 8.280 nan 0.000 0.563 83 T N -3.548 111.236 114.554 0.383 0.000 3.048 83 T HA 0.054 4.404 4.350 -0.000 0.000 0.254 83 T C 1.158 176.059 174.700 0.336 0.000 0.942 83 T CA -0.138 62.198 62.100 0.393 0.000 0.931 83 T CB -0.186 68.843 68.868 0.268 0.000 1.220 83 T HN 0.034 nan 8.240 nan 0.000 0.503 84 S N 1.602 117.456 115.700 0.255 0.000 3.065 84 S HA 0.318 4.788 4.470 -0.000 0.000 0.311 84 S C 1.223 175.819 174.600 -0.006 0.000 1.204 84 S CA -0.527 57.714 58.200 0.067 0.000 1.040 84 S CB -1.204 61.994 63.200 -0.003 0.000 1.436 84 S HN 0.404 nan 8.310 nan 0.000 0.532 85 I N 3.723 124.193 120.570 -0.166 0.000 2.286 85 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 85 I C 2.659 178.693 176.117 -0.139 0.000 1.115 85 I CA 1.265 62.391 61.300 -0.290 0.000 1.392 85 I CB -0.551 37.232 38.000 -0.361 0.000 1.065 85 I HN 0.705 nan 8.210 nan 0.000 0.418 86 A N 1.408 124.166 122.820 -0.104 0.000 1.859 86 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 86 A C 2.291 179.848 177.584 -0.045 0.000 1.198 86 A CA 1.919 53.912 52.037 -0.073 0.000 0.629 86 A CB -1.057 17.896 19.000 -0.079 0.000 0.830 86 A HN 0.395 nan 8.150 nan 0.000 0.446 87 I N -0.323 120.228 120.570 -0.032 0.000 2.423 87 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 87 I C 2.804 178.935 176.117 0.024 0.000 1.151 87 I CA 0.931 62.236 61.300 0.009 0.000 1.421 87 I CB -0.224 37.806 38.000 0.049 0.000 1.079 87 I HN 0.407 nan 8.210 nan 0.000 0.431 88 A N 0.279 123.109 122.820 0.018 0.000 1.898 88 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 88 A C 1.931 179.519 177.584 0.007 0.000 1.183 88 A CA 1.556 53.612 52.037 0.033 0.000 0.622 88 A CB -0.471 18.559 19.000 0.050 0.000 0.824 88 A HN 0.268 nan 8.150 nan 0.000 0.444 89 D N 0.370 120.757 120.400 -0.021 0.000 2.158 89 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 89 D C 2.129 178.422 176.300 -0.011 0.000 0.995 89 D CA 1.539 55.526 54.000 -0.022 0.000 0.846 89 D CB -0.276 40.500 40.800 -0.039 0.000 0.941 89 D HN 0.432 nan 8.370 nan 0.000 0.456 90 A N 0.442 123.257 122.820 -0.008 0.000 1.872 90 A HA -0.087 4.232 4.320 -0.000 0.000 0.214 90 A C 2.337 179.922 177.584 0.000 0.000 1.187 90 A CA 0.705 52.738 52.037 -0.007 0.000 0.614 90 A CB -0.656 18.340 19.000 -0.005 0.000 0.826 90 A HN 0.197 nan 8.150 nan 0.000 0.442 91 I N -0.875 119.702 120.570 0.012 0.000 2.335 91 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 91 I C 2.541 178.667 176.117 0.015 0.000 1.129 91 I CA 1.477 62.787 61.300 0.018 0.000 1.402 91 I CB -0.250 37.769 38.000 0.032 0.000 1.069 91 I HN 0.364 nan 8.210 nan 0.000 0.424 92 M N -0.087 119.521 119.600 0.012 0.000 2.492 92 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 92 M C 1.527 177.831 176.300 0.007 0.000 1.090 92 M CA 1.102 56.409 55.300 0.012 0.000 1.110 92 M CB 0.186 32.792 32.600 0.011 0.000 1.407 92 M HN 0.222 nan 8.290 nan 0.000 0.470 93 L N -2.014 119.211 121.223 0.002 0.000 2.640 93 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 93 L C 2.285 179.155 176.870 -0.001 0.000 1.123 93 L CA -0.209 54.630 54.840 -0.000 0.000 0.900 93 L CB -0.769 41.286 42.059 -0.006 0.000 1.146 93 L HN 0.074 nan 8.230 nan 0.000 0.484 94 A N 1.002 123.822 122.820 0.000 0.000 2.024 94 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 94 A C 1.854 179.443 177.584 0.007 0.000 1.164 94 A CA 0.948 52.984 52.037 -0.002 0.000 0.643 94 A CB -1.014 17.986 19.000 -0.001 0.000 0.806 94 A HN 0.565 nan 8.150 nan 0.000 0.451 95 G N -0.095 108.712 108.800 0.013 0.000 2.372 95 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.290 95 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.290 95 G C -0.049 174.866 174.900 0.025 0.000 0.965 95 G CA 1.161 46.272 45.100 0.019 0.000 1.263 95 G HN 1.555 nan 8.290 nan 0.000 0.498 96 K N -1.131 119.285 120.400 0.027 0.000 2.880 96 K HA 0.289 4.609 4.320 -0.000 0.000 0.302 96 K C -3.472 173.147 176.600 0.032 0.000 1.135 96 K CA -1.478 54.829 56.287 0.033 0.000 0.917 96 K CB 0.076 32.598 32.500 0.037 0.000 1.387 96 K HN -0.050 nan 8.250 nan 0.000 0.380 97 P HA 0.099 nan 4.420 nan 0.000 0.263 97 P C -0.895 176.424 177.300 0.031 0.000 1.195 97 P CA -0.369 62.749 63.100 0.031 0.000 0.762 97 P CB 0.678 32.398 31.700 0.033 0.000 0.799 98 V N 5.867 125.797 119.914 0.026 0.000 2.448 98 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 98 V C 0.254 176.359 176.094 0.019 0.000 1.025 98 V CA -0.458 61.858 62.300 0.026 0.000 0.859 98 V CB 1.592 33.431 31.823 0.026 0.000 0.988 98 V HN 0.391 nan 8.190 nan 0.000 0.431 99 I N 3.768 124.347 120.570 0.015 0.000 2.389 99 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 99 I C 0.101 176.199 176.117 -0.031 0.000 0.999 99 I CA -0.410 60.886 61.300 -0.006 0.000 1.129 99 I CB 1.903 39.898 38.000 -0.009 0.000 1.288 99 I HN 0.660 nan 8.210 nan 0.000 0.444 100 E N 5.535 125.700 120.200 -0.059 0.000 2.283 100 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 100 E C -1.475 174.975 176.600 -0.251 0.000 1.027 100 E CA -0.471 55.845 56.400 -0.141 0.000 0.843 100 E CB 1.530 31.156 29.700 -0.123 0.000 1.062 100 E HN 0.334 nan 8.360 nan 0.000 0.401 101 V N 5.108 124.789 119.914 -0.389 0.000 2.604 101 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 101 V C -0.885 174.828 176.094 -0.635 0.000 1.043 101 V CA -0.737 61.270 62.300 -0.488 0.000 0.888 101 V CB 1.817 33.234 31.823 -0.677 0.000 0.995 101 V HN 0.720 nan 8.190 nan 0.000 0.429 102 H N 4.943 123.939 119.070 -0.124 0.000 2.538 102 H HA 0.461 5.017 4.556 -0.000 0.000 0.353 102 H C 0.581 175.877 175.328 -0.053 0.000 1.109 102 H CA -0.547 55.463 56.048 -0.064 0.000 1.192 102 H CB 2.413 32.165 29.762 -0.016 0.000 1.555 102 H HN 0.462 nan 8.280 nan 0.000 0.518 103 L N 1.190 122.486 121.223 0.121 0.000 1.994 103 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 103 L C 1.323 178.232 176.870 0.065 0.000 1.071 103 L CA 1.490 56.387 54.840 0.095 0.000 0.745 103 L CB -0.158 41.970 42.059 0.115 0.000 0.892 103 L HN 0.605 nan 8.230 nan 0.000 0.431 104 T N -2.966 111.622 114.554 0.056 0.000 2.810 104 T HA 0.101 4.451 4.350 -0.000 0.000 0.277 104 T C 0.171 174.856 174.700 -0.025 0.000 0.973 104 T CA -0.745 61.352 62.100 -0.005 0.000 0.949 104 T CB 1.013 69.868 68.868 -0.023 0.000 1.075 104 T HN 0.013 nan 8.240 nan 0.000 0.537 105 N N 1.196 119.849 118.700 -0.078 0.000 2.678 105 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 105 N C 1.190 176.633 175.510 -0.110 0.000 1.038 105 N CA -0.742 52.251 53.050 -0.096 0.000 0.932 105 N CB 0.192 38.603 38.487 -0.127 0.000 1.176 105 N HN 0.793 nan 8.380 nan 0.000 0.511 106 I N 0.065 120.554 120.570 -0.134 0.000 2.916 106 I HA -0.127 4.043 4.170 -0.000 0.000 0.267 106 I C 1.266 177.292 176.117 -0.151 0.000 1.263 106 I CA 0.673 61.875 61.300 -0.163 0.000 1.471 106 I CB 0.134 38.018 38.000 -0.193 0.000 1.089 106 I HN 0.245 nan 8.210 nan 0.000 0.468 107 Q N 2.111 121.842 119.800 -0.115 0.000 2.181 107 Q HA -0.083 4.256 4.340 -0.000 0.000 0.205 107 Q C 2.123 178.051 176.000 -0.121 0.000 0.980 107 Q CA 2.009 57.749 55.803 -0.103 0.000 0.862 107 Q CB -0.257 28.436 28.738 -0.075 0.000 0.905 107 Q HN 0.764 nan 8.270 nan 0.000 0.429 108 A N -0.177 122.568 122.820 -0.125 0.000 2.379 108 A HA 0.163 4.483 4.320 -0.000 0.000 0.236 108 A C 0.853 178.354 177.584 -0.137 0.000 1.272 108 A CA -0.133 51.833 52.037 -0.119 0.000 0.886 108 A CB 0.182 19.119 19.000 -0.104 0.000 0.962 108 A HN 0.109 nan 8.150 nan 0.000 0.504 109 R N -0.359 120.032 120.500 -0.182 0.000 3.237 109 R HA 0.484 4.824 4.340 -0.000 0.000 0.193 109 R C -0.743 175.381 176.300 -0.294 0.000 1.551 109 R CA -0.859 55.107 56.100 -0.222 0.000 0.855 109 R CB -0.082 30.076 30.300 -0.236 0.000 2.062 109 R HN 0.196 nan 8.270 nan 0.000 0.507 110 E N 1.268 121.193 120.200 -0.458 0.000 2.374 110 E HA 0.000 4.350 4.350 -0.000 0.000 0.260 110 E C 0.448 176.704 176.600 -0.573 0.000 1.101 110 E CA -0.159 55.908 56.400 -0.554 0.000 0.907 110 E CB 0.668 29.824 29.700 -0.907 0.000 1.014 110 E HN 0.346 nan 8.360 nan 0.000 0.427 111 E N 1.192 121.174 120.200 -0.363 0.000 2.082 111 E HA -0.286 4.064 4.350 -0.000 0.000 0.215 111 E C 1.487 177.928 176.600 -0.266 0.000 1.048 111 E CA 2.220 58.480 56.400 -0.234 0.000 0.869 111 E CB -0.425 29.221 29.700 -0.090 0.000 0.773 111 E HN 0.681 nan 8.360 nan 0.000 0.466 112 F N -0.279 119.590 119.950 -0.134 0.000 2.271 112 F HA -0.130 4.397 4.527 0.000 0.000 0.302 112 F C 1.803 177.396 175.800 -0.345 0.000 1.063 112 F CA 1.279 59.177 58.000 -0.171 0.000 1.362 112 F CB -0.551 38.374 39.000 -0.124 0.000 1.060 112 F HN -0.083 nan 8.300 nan 0.000 0.521 113 R N 0.339 120.396 120.500 -0.737 0.000 2.300 113 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 113 R C 1.872 177.929 176.300 -0.403 0.000 0.920 113 R CA 0.124 55.670 56.100 -0.922 0.000 1.046 113 R CB -0.098 29.719 30.300 -0.804 0.000 0.984 113 R HN 0.338 nan 8.270 nan 0.000 0.493 114 K N 1.462 121.708 120.400 -0.257 0.000 1.965 114 K HA -0.162 4.158 4.320 -0.000 0.000 0.218 114 K C 0.829 177.395 176.600 -0.057 0.000 1.048 114 K CA 1.453 57.656 56.287 -0.139 0.000 0.960 114 K CB -0.403 32.021 32.500 -0.126 0.000 0.732 114 K HN 0.102 nan 8.250 nan 0.000 0.444 115 N N 0.492 119.157 118.700 -0.058 0.000 2.395 115 N HA -0.087 4.653 4.740 -0.000 0.000 0.246 115 N C -1.080 174.435 175.510 0.008 0.000 1.246 115 N CA 0.141 53.152 53.050 -0.065 0.000 0.879 115 N CB 0.922 39.313 38.487 -0.161 0.000 1.098 115 N HN -0.036 nan 8.380 nan 0.000 0.444 116 S N 2.510 118.199 115.700 -0.020 0.000 2.596 116 S HA 0.294 4.764 4.470 -0.000 0.000 0.318 116 S C 0.174 174.775 174.600 0.002 0.000 1.097 116 S CA -0.709 57.484 58.200 -0.012 0.000 1.080 116 S CB 0.060 63.295 63.200 0.059 0.000 0.991 116 S HN 0.576 nan 8.310 nan 0.000 0.471 117 Y N 3.179 123.522 120.300 0.072 0.000 2.097 117 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 117 Y C 3.075 179.004 175.900 0.049 0.000 1.152 117 Y CA 2.154 60.288 58.100 0.057 0.000 1.136 117 Y CB -1.298 37.195 38.460 0.055 0.000 0.975 117 Y HN 0.813 nan 8.280 nan 0.000 0.498 118 T N -3.068 111.625 114.554 0.231 0.000 2.849 118 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 118 T C 2.275 177.042 174.700 0.111 0.000 1.066 118 T CA 1.264 63.450 62.100 0.144 0.000 1.130 118 T CB -1.071 67.872 68.868 0.124 0.000 0.864 118 T HN 0.384 nan 8.240 nan 0.000 0.481 119 G N 1.087 109.956 108.800 0.116 0.000 2.403 119 G HA2 0.177 4.137 3.960 -0.000 0.000 0.216 119 G HA3 0.177 4.137 3.960 -0.000 0.000 0.216 119 G C 1.908 176.855 174.900 0.080 0.000 1.154 119 G CA 0.574 45.731 45.100 0.095 0.000 0.784 119 G HN 0.711 nan 8.290 nan 0.000 0.538 120 A N 1.131 124.006 122.820 0.092 0.000 1.978 120 A HA 0.251 4.571 4.320 -0.000 0.000 0.220 120 A C 2.745 180.372 177.584 0.072 0.000 1.170 120 A CA 2.213 54.300 52.037 0.083 0.000 0.636 120 A CB -0.607 18.457 19.000 0.106 0.000 0.810 120 A HN 0.677 nan 8.150 nan 0.000 0.448 121 A N -0.706 122.161 122.820 0.079 0.000 1.854 121 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 121 A C 1.413 179.024 177.584 0.045 0.000 1.192 121 A CA 0.963 53.035 52.037 0.059 0.000 0.611 121 A CB -1.237 17.797 19.000 0.058 0.000 0.832 121 A HN 0.555 nan 8.150 nan 0.000 0.442 122 C N -0.153 119.174 119.300 0.044 0.000 2.641 122 C HA 0.334 4.794 4.460 -0.000 0.000 0.412 122 C C 2.293 177.300 174.990 0.029 0.000 1.312 122 C CA -0.119 58.919 59.018 0.032 0.000 1.838 122 C CB -0.230 27.525 27.740 0.025 0.000 2.682 122 C HN 0.640 nan 8.230 nan 0.000 0.627 123 G N 1.472 110.285 108.800 0.022 0.000 2.450 123 G HA2 0.354 4.314 3.960 -0.000 0.000 0.220 123 G HA3 0.354 4.314 3.960 -0.000 0.000 0.220 123 G C 0.621 175.531 174.900 0.016 0.000 1.130 123 G CA 1.045 46.155 45.100 0.018 0.000 0.760 123 G HN 1.240 nan 8.290 nan 0.000 0.557 124 G N -2.162 106.646 108.800 0.013 0.000 2.667 124 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 124 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 124 G C -2.064 172.839 174.900 0.006 0.000 1.467 124 G CA -0.399 44.708 45.100 0.012 0.000 0.852 124 G HN 0.425 nan 8.290 nan 0.000 0.521 125 V N 1.206 121.130 119.914 0.017 0.000 2.588 125 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 125 V C -0.298 175.817 176.094 0.035 0.000 1.042 125 V CA -0.624 61.687 62.300 0.018 0.000 0.877 125 V CB 1.652 33.514 31.823 0.065 0.000 0.996 125 V HN 0.670 nan 8.190 nan 0.000 0.425 126 I N 5.996 126.569 120.570 0.005 0.000 2.377 126 I HA 0.722 4.892 4.170 -0.000 0.000 0.293 126 I C -0.204 175.992 176.117 0.132 0.000 0.987 126 I CA -0.386 60.950 61.300 0.060 0.000 1.185 126 I CB 1.581 39.545 38.000 -0.059 0.000 1.341 126 I HN 0.753 nan 8.210 nan 0.000 0.455 127 M N 3.480 123.243 119.600 0.272 0.000 2.413 127 M HA 0.730 5.210 4.480 -0.000 0.000 0.287 127 M C 0.003 176.326 176.300 0.038 0.000 1.186 127 M CA -0.443 54.976 55.300 0.198 0.000 0.927 127 M CB 2.293 35.007 32.600 0.190 0.000 1.715 127 M HN 0.676 nan 8.290 nan 0.000 0.478 128 G N 1.413 110.197 108.800 -0.026 0.000 2.132 128 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 128 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 128 G C -0.395 174.286 174.900 -0.366 0.000 1.000 128 G CA 0.385 45.357 45.100 -0.214 0.000 0.693 128 G HN 0.774 nan 8.290 nan 0.000 0.515 129 F N 1.261 121.201 119.950 -0.017 0.000 2.653 129 F HA 0.431 4.958 4.527 -0.000 0.000 0.304 129 F C 2.033 177.828 175.800 -0.007 0.000 1.092 129 F CA 0.754 58.742 58.000 -0.020 0.000 1.279 129 F CB 0.512 39.490 39.000 -0.038 0.000 1.044 129 F HN 0.635 nan 8.300 nan 0.000 0.564 130 G N 1.862 110.732 108.800 0.116 0.000 2.582 130 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.300 130 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.300 130 G C -1.600 173.391 174.900 0.153 0.000 1.300 130 G CA 0.141 45.307 45.100 0.110 0.000 0.959 130 G HN 0.216 nan 8.290 nan 0.000 0.548 131 P HA 0.025 nan 4.420 nan 0.000 0.217 131 P C 2.250 179.662 177.300 0.186 0.000 1.151 131 P CA 1.199 64.440 63.100 0.235 0.000 0.828 131 P CB -0.083 31.695 31.700 0.130 0.000 0.788 132 L N 0.426 121.710 121.223 0.102 0.000 2.151 132 L HA -0.219 4.121 4.340 -0.000 0.000 0.219 132 L C 2.155 178.989 176.870 -0.060 0.000 1.083 132 L CA 2.481 57.334 54.840 0.022 0.000 0.782 132 L CB -1.722 40.366 42.059 0.050 0.000 0.891 132 L HN 0.025 nan 8.230 nan 0.000 0.439 133 G N -2.321 106.467 108.800 -0.020 0.000 2.450 133 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 133 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 133 G C 1.363 176.134 174.900 -0.216 0.000 1.130 133 G CA 1.053 46.059 45.100 -0.156 0.000 0.760 133 G HN 0.542 nan 8.290 nan 0.000 0.557 134 Y N 0.887 121.146 120.300 -0.067 0.000 2.163 134 Y HA -0.096 4.453 4.550 -0.000 0.000 0.288 134 Y C 2.929 178.729 175.900 -0.168 0.000 1.136 134 Y CA 1.323 59.385 58.100 -0.063 0.000 1.147 134 Y CB -0.180 38.280 38.460 0.001 0.000 0.987 134 Y HN 0.094 nan 8.280 nan 0.000 0.509 135 N N -0.040 118.571 118.700 -0.149 0.000 2.104 135 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 135 N C 1.769 176.929 175.510 -0.584 0.000 1.024 135 N CA 1.592 54.272 53.050 -0.617 0.000 0.853 135 N CB -0.487 37.466 38.487 -0.889 0.000 1.008 135 N HN 0.354 nan 8.380 nan 0.000 0.424 136 M N 0.238 119.611 119.600 -0.377 0.000 2.108 136 M HA -0.206 4.274 4.480 -0.000 0.000 0.257 136 M C 2.104 178.290 176.300 -0.190 0.000 1.071 136 M CA 1.777 56.902 55.300 -0.291 0.000 1.093 136 M CB -0.406 31.986 32.600 -0.348 0.000 1.345 136 M HN 0.187 nan 8.290 nan 0.000 0.403 137 A N 0.547 123.276 122.820 -0.152 0.000 1.873 137 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 137 A C 2.103 179.680 177.584 -0.012 0.000 1.186 137 A CA 1.227 53.221 52.037 -0.071 0.000 0.616 137 A CB -0.869 18.104 19.000 -0.044 0.000 0.823 137 A HN 0.443 nan 8.150 nan 0.000 0.442 138 L N -1.072 120.151 121.223 0.001 0.000 2.013 138 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 138 L C 2.868 179.819 176.870 0.134 0.000 1.073 138 L CA 1.966 56.860 54.840 0.090 0.000 0.753 138 L CB -0.558 41.592 42.059 0.150 0.000 0.890 138 L HN 0.497 nan 8.230 nan 0.000 0.432 139 M N -0.365 119.299 119.600 0.107 0.000 2.089 139 M HA -0.293 4.187 4.480 -0.000 0.000 0.257 139 M C 2.370 178.720 176.300 0.083 0.000 1.071 139 M CA 2.462 57.861 55.300 0.165 0.000 1.096 139 M CB -0.313 32.345 32.600 0.096 0.000 1.330 139 M HN 0.371 nan 8.290 nan 0.000 0.403 140 A N -0.133 122.704 122.820 0.027 0.000 1.855 140 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 140 A C 2.034 179.636 177.584 0.031 0.000 1.191 140 A CA 1.836 53.883 52.037 0.016 0.000 0.613 140 A CB -0.756 18.238 19.000 -0.010 0.000 0.829 140 A HN 0.584 nan 8.150 nan 0.000 0.442 141 M N -0.021 119.602 119.600 0.039 0.000 2.088 141 M HA -0.155 4.325 4.480 -0.000 0.000 0.256 141 M C 1.959 178.287 176.300 0.047 0.000 1.071 141 M CA 1.996 57.322 55.300 0.043 0.000 1.097 141 M CB -0.786 31.846 32.600 0.053 0.000 1.315 141 M HN 0.131 nan 8.290 nan 0.000 0.406 142 V N 1.013 120.964 119.914 0.062 0.000 2.278 142 V HA -0.389 3.731 4.120 -0.000 0.000 0.251 142 V C 2.307 178.426 176.094 0.042 0.000 1.062 142 V CA 2.391 64.725 62.300 0.057 0.000 1.038 142 V CB -1.003 30.867 31.823 0.078 0.000 0.646 142 V HN 0.583 nan 8.190 nan 0.000 0.447 143 N N -0.432 118.293 118.700 0.041 0.000 2.142 143 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 143 N C 1.769 177.293 175.510 0.023 0.000 1.023 143 N CA 1.752 54.819 53.050 0.029 0.000 0.852 143 N CB -0.105 38.396 38.487 0.024 0.000 0.998 143 N HN 0.448 nan 8.380 nan 0.000 0.424 144 I N 1.267 121.851 120.570 0.024 0.000 2.286 144 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 144 I C 2.304 178.439 176.117 0.031 0.000 1.104 144 I CA 0.664 61.976 61.300 0.021 0.000 1.397 144 I CB -0.207 37.804 38.000 0.019 0.000 1.072 144 I HN 0.059 nan 8.210 nan 0.000 0.417 145 L N 0.611 121.855 121.223 0.034 0.000 2.046 145 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 145 L C 2.874 179.767 176.870 0.038 0.000 1.077 145 L CA 1.454 56.317 54.840 0.037 0.000 0.747 145 L CB -0.744 41.335 42.059 0.033 0.000 0.896 145 L HN 0.294 nan 8.230 nan 0.000 0.432 146 A N -0.232 122.608 122.820 0.033 0.000 1.902 146 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 146 A C 2.205 179.814 177.584 0.042 0.000 1.181 146 A CA 2.001 54.057 52.037 0.032 0.000 0.623 146 A CB -0.442 18.573 19.000 0.026 0.000 0.818 146 A HN 0.437 nan 8.150 nan 0.000 0.443 147 E N -0.892 119.332 120.200 0.041 0.000 2.046 147 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 147 E C 2.132 178.786 176.600 0.090 0.000 0.982 147 E CA 1.037 57.465 56.400 0.046 0.000 0.800 147 E CB -0.188 29.520 29.700 0.013 0.000 0.756 147 E HN 0.609 nan 8.360 nan 0.000 0.449 148 M N 0.535 120.190 119.600 0.091 0.000 2.088 148 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 148 M C 2.255 178.652 176.300 0.162 0.000 1.071 148 M CA 1.664 57.056 55.300 0.152 0.000 1.097 148 M CB -0.253 32.409 32.600 0.105 0.000 1.315 148 M HN -0.018 nan 8.290 nan 0.000 0.406 149 K N -0.095 120.362 120.400 0.095 0.000 2.152 149 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 149 K C 2.004 178.645 176.600 0.069 0.000 1.048 149 K CA 1.543 57.869 56.287 0.064 0.000 0.933 149 K CB -0.283 32.242 32.500 0.040 0.000 0.721 149 K HN 0.372 nan 8.250 nan 0.000 0.447 150 A N 0.692 123.569 122.820 0.095 0.000 1.930 150 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 150 A C 1.962 179.632 177.584 0.143 0.000 1.175 150 A CA 0.949 53.044 52.037 0.097 0.000 0.627 150 A CB -0.568 18.488 19.000 0.093 0.000 0.815 150 A HN 0.369 nan 8.150 nan 0.000 0.443 151 F N 0.557 120.508 119.950 0.003 0.000 2.163 151 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 151 F C 2.375 178.177 175.800 0.002 0.000 1.094 151 F CA 1.676 59.678 58.000 0.003 0.000 1.290 151 F CB -0.110 38.892 39.000 0.004 0.000 1.017 151 F HN 0.251 nan 8.300 nan 0.000 0.483 152 Q N 0.181 119.883 119.800 -0.163 0.000 2.437 152 Q HA -0.160 4.180 4.340 -0.000 0.000 0.210 152 Q C 1.502 177.398 176.000 -0.174 0.000 0.972 152 Q CA 1.493 57.146 55.803 -0.250 0.000 0.903 152 Q CB -0.116 28.562 28.738 -0.100 0.000 0.967 152 Q HN 0.610 nan 8.270 nan 0.000 0.486 153 E N -0.071 120.069 120.200 -0.100 0.000 2.307 153 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 153 E C 1.833 178.396 176.600 -0.062 0.000 0.975 153 E CA 0.446 56.808 56.400 -0.063 0.000 0.878 153 E CB 0.137 29.825 29.700 -0.020 0.000 0.845 153 E HN 0.300 nan 8.360 nan 0.000 0.488 154 A N 1.467 124.253 122.820 -0.058 0.000 1.858 154 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 154 A C 2.110 179.641 177.584 -0.089 0.000 1.190 154 A CA 1.573 53.594 52.037 -0.027 0.000 0.617 154 A CB -0.364 18.682 19.000 0.077 0.000 0.827 154 A HN 0.103 nan 8.150 nan 0.000 0.443 155 Q N -0.413 119.251 119.800 -0.226 0.000 1.984 155 Q HA -0.111 4.228 4.340 -0.000 0.000 0.196 155 Q C 1.864 177.772 176.000 -0.154 0.000 0.975 155 Q CA 1.630 57.297 55.803 -0.227 0.000 0.827 155 Q CB -0.154 28.342 28.738 -0.404 0.000 0.894 155 Q HN 0.740 nan 8.270 nan 0.000 0.438 156 K N -0.241 120.060 120.400 -0.165 0.000 2.640 156 K HA -0.127 4.193 4.320 -0.000 0.000 0.193 156 K C 0.732 177.289 176.600 -0.071 0.000 1.036 156 K CA 1.610 57.834 56.287 -0.105 0.000 0.962 156 K CB -0.071 32.370 32.500 -0.098 0.000 0.791 156 K HN 0.126 nan 8.250 nan 0.000 0.491 157 N N -0.406 118.254 118.700 -0.068 0.000 2.432 157 N HA 0.038 4.778 4.740 -0.000 0.000 0.174 157 N C -0.210 175.279 175.510 -0.036 0.000 1.037 157 N CA 0.024 53.048 53.050 -0.043 0.000 0.892 157 N CB 0.327 38.794 38.487 -0.034 0.000 1.049 157 N HN 0.218 nan 8.380 nan 0.000 0.442 158 N N 0.000 118.675 118.700 -0.042 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 158 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 158 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667