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_F 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 -0.077 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 4.761 125.082 120.400 -0.131 0.000 2.211 2 K HA 0.811 5.131 4.320 0.000 0.000 0.275 2 K C -1.088 175.422 176.600 -0.150 0.000 1.024 2 K CA -0.390 55.773 56.287 -0.207 0.000 0.887 2 K CB 1.096 33.364 32.500 -0.386 0.000 1.084 2 K HN 0.577 nan 8.250 nan 0.000 0.463 3 I N 2.834 123.362 120.570 -0.070 0.000 2.474 3 I HA 0.377 4.547 4.170 0.000 0.000 0.294 3 I C -0.619 175.571 176.117 0.122 0.000 1.005 3 I CA -1.254 60.081 61.300 0.058 0.000 1.113 3 I CB 1.487 39.508 38.000 0.035 0.000 1.289 3 I HN 0.604 nan 8.210 nan 0.000 0.436 4 L N 7.746 129.114 121.223 0.242 0.000 2.289 4 L HA 0.461 4.801 4.340 0.000 0.000 0.285 4 L C -0.443 176.469 176.870 0.071 0.000 1.049 4 L CA -0.277 54.652 54.840 0.148 0.000 0.804 4 L CB 1.449 43.497 42.059 -0.018 0.000 1.195 4 L HN 0.297 nan 8.230 nan 0.000 0.428 5 V N 6.631 126.573 119.914 0.048 0.000 2.347 5 V HA 0.451 4.571 4.120 0.000 0.000 0.280 5 V C 0.164 176.371 176.094 0.189 0.000 1.021 5 V CA -0.510 61.871 62.300 0.136 0.000 0.847 5 V CB 1.032 32.969 31.823 0.189 0.000 0.990 5 V HN 0.562 nan 8.190 nan 0.000 0.444 6 I N 5.033 125.726 120.570 0.205 0.000 2.354 6 I HA 0.386 4.556 4.170 0.000 0.000 0.286 6 I C -0.329 175.919 176.117 0.218 0.000 1.007 6 I CA -0.428 61.018 61.300 0.243 0.000 1.167 6 I CB 1.500 39.634 38.000 0.225 0.000 1.320 6 I HN 0.547 nan 8.210 nan 0.000 0.458 7 Q N 5.091 125.004 119.800 0.189 0.000 2.271 7 Q HA 0.455 4.795 4.340 0.000 0.000 0.258 7 Q C 0.288 176.330 176.000 0.071 0.000 0.936 7 Q CA -0.372 55.518 55.803 0.144 0.000 0.909 7 Q CB 2.502 31.319 28.738 0.132 0.000 1.253 7 Q HN 0.803 nan 8.270 nan 0.000 0.440 8 G N 2.817 111.650 108.800 0.055 0.000 2.510 8 G HA2 0.420 4.380 3.960 0.000 0.000 0.280 8 G HA3 0.420 4.380 3.960 0.000 0.000 0.280 8 G C -2.340 172.495 174.900 -0.107 0.000 1.386 8 G CA -1.037 44.056 45.100 -0.012 0.000 1.047 8 G HN 0.375 nan 8.290 nan 0.000 0.527 9 P HA 0.021 nan 4.420 nan 0.000 0.269 9 P C -0.011 177.181 177.300 -0.181 0.000 1.215 9 P CA 0.096 63.030 63.100 -0.277 0.000 0.780 9 P CB 0.746 32.108 31.700 -0.565 0.000 0.898 10 N N -0.291 118.336 118.700 -0.123 0.000 2.922 10 N HA -0.210 4.530 4.740 0.000 0.000 0.224 10 N C 1.375 176.851 175.510 -0.056 0.000 0.833 10 N CA 1.378 54.380 53.050 -0.079 0.000 1.103 10 N CB -1.800 36.642 38.487 -0.075 0.000 1.000 10 N HN 0.419 nan 8.380 nan 0.000 0.621 11 L N 1.809 123.001 121.223 -0.053 0.000 2.189 11 L HA -0.191 4.149 4.340 0.000 0.000 0.214 11 L C 2.100 178.935 176.870 -0.058 0.000 1.097 11 L CA 1.913 56.732 54.840 -0.035 0.000 0.764 11 L CB -0.559 41.495 42.059 -0.009 0.000 0.900 11 L HN 0.422 nan 8.230 nan 0.000 0.436 12 N N -0.470 118.195 118.700 -0.059 0.000 2.453 12 N HA -0.184 4.556 4.740 0.000 0.000 0.183 12 N C 1.344 176.819 175.510 -0.060 0.000 1.041 12 N CA 0.976 53.987 53.050 -0.065 0.000 0.900 12 N CB -0.177 38.281 38.487 -0.048 0.000 0.961 12 N HN 0.323 nan 8.380 nan 0.000 0.443 13 M N 0.750 120.320 119.600 -0.050 0.000 2.568 13 M HA 0.251 4.731 4.480 0.000 0.000 0.226 13 M C 0.106 176.381 176.300 -0.041 0.000 1.148 13 M CA -0.264 55.011 55.300 -0.041 0.000 1.007 13 M CB -0.732 31.848 32.600 -0.034 0.000 1.651 13 M HN 0.044 nan 8.290 nan 0.000 0.488 14 L N 0.277 121.469 121.223 -0.052 0.000 2.462 14 L HA 0.318 4.658 4.340 0.000 0.000 0.272 14 L C 1.420 178.261 176.870 -0.049 0.000 1.166 14 L CA 0.353 55.163 54.840 -0.049 0.000 0.880 14 L CB 0.075 42.097 42.059 -0.062 0.000 1.142 14 L HN 0.638 nan 8.230 nan 0.000 0.473 15 G N 0.267 109.046 108.800 -0.036 0.000 2.259 15 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 15 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 15 G C 0.604 175.489 174.900 -0.025 0.000 1.001 15 G CA 0.697 45.778 45.100 -0.032 0.000 0.627 15 G HN 0.850 nan 8.290 nan 0.000 0.501 16 H N -0.343 118.712 119.070 -0.024 0.000 2.439 16 H HA 0.775 5.331 4.556 0.000 0.000 0.299 16 H C 2.030 177.348 175.328 -0.017 0.000 1.033 16 H CA 2.009 58.046 56.048 -0.019 0.000 1.348 16 H CB -0.584 29.167 29.762 -0.018 0.000 1.449 16 H HN 1.279 nan 8.280 nan 0.000 0.544 24 M N 0.776 120.370 119.600 -0.010 0.000 3.759 24 M HA 0.612 5.092 4.480 0.000 0.000 0.190 24 M C -0.212 176.075 176.300 -0.022 0.000 1.478 24 M CA -0.119 55.171 55.300 -0.015 0.000 1.691 24 M CB -1.115 31.477 32.600 -0.013 0.000 1.113 24 M HN 0.800 nan 8.290 nan 0.000 0.542 25 V N 1.130 121.028 119.914 -0.028 0.000 2.656 25 V HA 0.670 4.791 4.120 0.000 0.000 0.307 25 V C 0.631 176.686 176.094 -0.064 0.000 1.051 25 V CA -0.508 61.766 62.300 -0.042 0.000 0.893 25 V CB 2.188 33.989 31.823 -0.037 0.000 0.999 25 V HN 0.830 nan 8.190 nan 0.000 0.426 26 T N 1.367 115.870 114.554 -0.085 0.000 2.874 26 T HA 0.405 4.755 4.350 0.000 0.000 0.281 26 T C 0.930 175.514 174.700 -0.194 0.000 0.994 26 T CA -0.423 61.607 62.100 -0.118 0.000 1.015 26 T CB 1.274 70.075 68.868 -0.111 0.000 1.028 26 T HN 0.394 nan 8.240 nan 0.000 0.523 27 L N 0.684 121.765 121.223 -0.237 0.000 2.083 27 L HA -0.007 4.334 4.340 0.000 0.000 0.209 27 L C 1.937 178.444 176.870 -0.605 0.000 1.083 27 L CA 1.898 56.486 54.840 -0.420 0.000 0.752 27 L CB -1.138 40.707 42.059 -0.357 0.000 0.899 27 L HN 0.713 nan 8.230 nan 0.000 0.433 28 D N -0.501 119.680 120.400 -0.365 0.000 2.106 28 D HA -0.259 4.381 4.640 0.000 0.000 0.191 28 D C 2.178 178.309 176.300 -0.282 0.000 0.997 28 D CA 1.619 55.445 54.000 -0.290 0.000 0.834 28 D CB -0.172 40.542 40.800 -0.144 0.000 0.956 28 D HN 0.515 nan 8.370 nan 0.000 0.448 29 Q N -0.229 119.441 119.800 -0.217 0.000 2.170 29 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 29 Q C 2.409 178.296 176.000 -0.188 0.000 0.976 29 Q CA 0.650 56.359 55.803 -0.156 0.000 0.858 29 Q CB -0.027 28.646 28.738 -0.109 0.000 0.907 29 Q HN 0.367 nan 8.270 nan 0.000 0.433 30 I N -0.468 119.921 120.570 -0.303 0.000 2.179 30 I HA -0.299 3.871 4.170 0.000 0.000 0.242 30 I C 1.873 177.827 176.117 -0.272 0.000 1.088 30 I CA 1.409 62.521 61.300 -0.314 0.000 1.357 30 I CB -0.268 37.445 38.000 -0.477 0.000 1.051 30 I HN 0.292 nan 8.210 nan 0.000 0.409 31 H N 0.534 119.342 119.070 -0.436 0.000 2.353 31 H HA -0.170 4.386 4.556 0.000 0.000 0.300 31 H C 2.158 177.279 175.328 -0.344 0.000 1.090 31 H CA 1.408 57.036 56.048 -0.700 0.000 1.327 31 H CB -0.012 28.836 29.762 -1.523 0.000 1.383 31 H HN 0.483 nan 8.280 nan 0.000 0.508 32 E N 0.929 121.059 120.200 -0.116 0.000 2.204 32 E HA -0.125 4.225 4.350 0.000 0.000 0.194 32 E C 1.981 178.603 176.600 0.036 0.000 0.989 32 E CA 0.770 57.164 56.400 -0.010 0.000 0.824 32 E CB -0.141 29.549 29.700 -0.017 0.000 0.756 32 E HN 0.524 nan 8.360 nan 0.000 0.477 33 I N 1.263 121.839 120.570 0.009 0.000 2.142 33 I HA -0.305 3.865 4.170 0.000 0.000 0.240 33 I C 2.708 178.897 176.117 0.120 0.000 1.078 33 I CA 1.449 62.780 61.300 0.052 0.000 1.343 33 I CB -0.217 37.794 38.000 0.019 0.000 1.046 33 I HN 0.172 nan 8.210 nan 0.000 0.405 34 M N -0.405 119.269 119.600 0.122 0.000 2.073 34 M HA -0.318 4.162 4.480 0.000 0.000 0.258 34 M C 2.333 178.790 176.300 0.262 0.000 1.070 34 M CA 1.950 57.372 55.300 0.204 0.000 1.103 34 M CB -0.800 31.953 32.600 0.255 0.000 1.321 34 M HN 0.148 nan 8.290 nan 0.000 0.405 35 Q N 0.297 120.243 119.800 0.243 0.000 2.047 35 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 35 Q C 2.045 178.144 176.000 0.165 0.000 1.005 35 Q CA 3.019 58.943 55.803 0.202 0.000 0.866 35 Q CB -0.672 28.169 28.738 0.171 0.000 0.938 35 Q HN 0.514 nan 8.270 nan 0.000 0.414 36 T N 0.070 114.712 114.554 0.147 0.000 2.699 36 T HA -0.217 4.133 4.350 0.000 0.000 0.268 36 T C 1.341 176.134 174.700 0.154 0.000 1.036 36 T CA 1.477 63.651 62.100 0.123 0.000 1.147 36 T CB -0.523 68.411 68.868 0.110 0.000 0.862 36 T HN 0.324 nan 8.240 nan 0.000 0.446 37 F N 1.417 121.398 119.950 0.051 0.000 2.171 37 F HA -0.114 4.413 4.527 0.000 0.000 0.300 37 F C 2.116 177.941 175.800 0.041 0.000 1.090 37 F CA 0.842 58.869 58.000 0.046 0.000 1.293 37 F CB -0.216 38.817 39.000 0.056 0.000 1.013 37 F HN -0.050 nan 8.300 nan 0.000 0.486 38 V N 0.215 120.231 119.914 0.170 0.000 2.331 38 V HA -0.154 3.966 4.120 0.000 0.000 0.242 38 V C 2.691 178.783 176.094 -0.004 0.000 1.034 38 V CA 2.249 64.589 62.300 0.066 0.000 1.027 38 V CB -1.616 30.281 31.823 0.124 0.000 0.667 38 V HN 0.297 nan 8.190 nan 0.000 0.457 39 K N 0.121 120.542 120.400 0.035 0.000 2.218 39 K HA -0.276 4.044 4.320 0.000 0.000 0.205 39 K C 2.065 178.655 176.600 -0.017 0.000 1.046 39 K CA 2.135 58.432 56.287 0.017 0.000 0.933 39 K CB -0.619 31.904 32.500 0.040 0.000 0.728 39 K HN 0.571 nan 8.250 nan 0.000 0.454 40 Q N -0.452 119.321 119.800 -0.045 0.000 2.159 40 Q HA 0.052 4.392 4.340 0.000 0.000 0.194 40 Q C 2.429 178.339 176.000 -0.150 0.000 0.968 40 Q CA 1.672 57.425 55.803 -0.083 0.000 0.837 40 Q CB -0.604 28.090 28.738 -0.074 0.000 0.920 40 Q HN 0.448 nan 8.270 nan 0.000 0.485 41 G N 1.616 110.251 108.800 -0.274 0.000 2.615 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.213 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.213 41 G C 0.691 175.491 174.900 -0.166 0.000 1.135 41 G CA 0.783 45.693 45.100 -0.317 0.000 0.772 41 G HN 0.607 nan 8.290 nan 0.000 0.542 42 N N -1.568 117.067 118.700 -0.109 0.000 2.708 42 N HA -0.152 4.588 4.740 0.000 0.000 0.251 42 N C 0.056 175.538 175.510 -0.047 0.000 1.123 42 N CA 0.618 53.630 53.050 -0.063 0.000 0.739 42 N CB -1.475 36.980 38.487 -0.054 0.000 1.113 42 N HN 0.406 nan 8.380 nan 0.000 0.561 43 L N 0.490 121.685 121.223 -0.047 0.000 2.331 43 L HA 0.246 4.586 4.340 0.000 0.000 0.278 43 L C 1.043 177.908 176.870 -0.009 0.000 1.106 43 L CA -0.502 54.325 54.840 -0.022 0.000 0.824 43 L CB 0.707 42.762 42.059 -0.006 0.000 1.142 43 L HN 0.022 nan 8.230 nan 0.000 0.443 44 D N 3.902 124.296 120.400 -0.009 0.000 2.429 44 D HA 0.126 4.766 4.640 0.000 0.000 0.253 44 D C -1.047 175.246 176.300 -0.011 0.000 1.294 44 D CA 0.177 54.170 54.000 -0.012 0.000 1.063 44 D CB 0.380 41.172 40.800 -0.015 0.000 1.096 44 D HN 0.205 nan 8.370 nan 0.000 0.516 45 V N 3.762 123.671 119.914 -0.008 0.000 2.532 45 V HA 0.136 4.257 4.120 0.000 0.000 0.294 45 V C -0.332 175.743 176.094 -0.032 0.000 1.036 45 V CA -0.938 61.355 62.300 -0.012 0.000 0.876 45 V CB 1.827 33.663 31.823 0.022 0.000 1.012 45 V HN 0.264 nan 8.190 nan 0.000 0.432 46 E N 4.434 124.592 120.200 -0.070 0.000 2.223 46 E HA 0.541 4.892 4.350 0.000 0.000 0.282 46 E C -0.718 175.797 176.600 -0.143 0.000 1.046 46 E CA 0.106 56.443 56.400 -0.106 0.000 0.857 46 E CB 0.981 30.597 29.700 -0.141 0.000 1.055 46 E HN 0.529 nan 8.360 nan 0.000 0.409 47 L N 2.615 123.730 121.223 -0.180 0.000 2.331 47 L HA 0.510 4.850 4.340 0.000 0.000 0.275 47 L C 0.149 176.714 176.870 -0.508 0.000 1.022 47 L CA -0.713 53.930 54.840 -0.328 0.000 0.812 47 L CB 1.583 43.404 42.059 -0.397 0.000 1.257 47 L HN 0.516 nan 8.230 nan 0.000 0.435 48 E N 1.917 121.806 120.200 -0.519 0.000 2.248 48 E HA 0.514 4.864 4.350 0.000 0.000 0.267 48 E C -1.777 174.448 176.600 -0.626 0.000 0.877 48 E CA -0.632 55.478 56.400 -0.483 0.000 0.759 48 E CB 1.570 31.243 29.700 -0.045 0.000 1.182 48 E HN 0.306 nan 8.360 nan 0.000 0.418 49 F N 3.845 123.761 119.950 -0.058 0.000 2.458 49 F HA 0.531 5.058 4.527 0.000 0.000 0.336 49 F C -0.602 175.244 175.800 0.078 0.000 1.114 49 F CA -0.953 56.951 58.000 -0.161 0.000 0.987 49 F CB 1.135 39.751 39.000 -0.640 0.000 1.130 49 F HN 0.366 nan 8.300 nan 0.000 0.458 50 F N 3.860 123.879 119.950 0.115 0.000 2.557 50 F HA 0.462 4.989 4.527 0.000 0.000 0.316 50 F C -1.145 174.736 175.800 0.135 0.000 1.141 50 F CA -0.417 57.645 58.000 0.104 0.000 0.922 50 F CB 1.403 40.431 39.000 0.047 0.000 1.194 50 F HN 0.431 nan 8.300 nan 0.000 0.443 51 Q N 4.322 123.882 119.800 -0.399 0.000 2.365 51 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 51 Q C -1.625 174.051 176.000 -0.540 0.000 1.061 51 Q CA -0.286 55.337 55.803 -0.301 0.000 0.816 51 Q CB 2.369 31.060 28.738 -0.079 0.000 1.325 51 Q HN 0.882 nan 8.270 nan 0.000 0.446 52 T N 2.088 116.468 114.554 -0.290 0.000 2.885 52 T HA 0.397 4.747 4.350 0.000 0.000 0.322 52 T C -0.538 174.200 174.700 0.063 0.000 1.387 52 T CA -0.451 61.579 62.100 -0.116 0.000 1.041 52 T CB 0.793 69.597 68.868 -0.107 0.000 1.287 52 T HN 0.583 nan 8.240 nan 0.000 0.491 53 N N 1.511 120.313 118.700 0.169 0.000 2.270 53 N HA 0.234 4.974 4.740 0.000 0.000 0.198 53 N C -0.894 174.687 175.510 0.118 0.000 1.117 53 N CA 0.136 53.214 53.050 0.047 0.000 0.845 53 N CB 0.039 38.477 38.487 -0.081 0.000 0.980 53 N HN 0.427 nan 8.380 nan 0.000 0.486 54 F N 0.890 120.977 119.950 0.229 0.000 2.388 54 F HA 0.245 4.772 4.527 0.000 0.000 0.358 54 F C 1.766 177.719 175.800 0.255 0.000 1.122 54 F CA -1.063 57.082 58.000 0.241 0.000 1.056 54 F CB 1.497 40.579 39.000 0.137 0.000 1.155 54 F HN -0.052 nan 8.300 nan 0.000 0.461 55 E N 2.866 123.142 120.200 0.128 0.000 2.065 55 E HA -0.220 4.130 4.350 0.000 0.000 0.201 55 E C 2.246 178.860 176.600 0.022 0.000 1.016 55 E CA 1.783 58.029 56.400 -0.256 0.000 0.818 55 E CB -0.162 29.111 29.700 -0.711 0.000 0.749 55 E HN 0.944 nan 8.360 nan 0.000 0.453 56 G N 0.436 109.288 108.800 0.086 0.000 2.450 56 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 56 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 56 G C 1.336 176.308 174.900 0.120 0.000 1.130 56 G CA 0.937 46.091 45.100 0.089 0.000 0.760 56 G HN 0.354 nan 8.290 nan 0.000 0.557 57 E N -0.265 120.063 120.200 0.214 0.000 2.152 57 E HA 0.003 4.353 4.350 0.000 0.000 0.192 57 E C 2.508 179.284 176.600 0.293 0.000 0.983 57 E CA 0.241 56.791 56.400 0.250 0.000 0.818 57 E CB -0.064 29.838 29.700 0.338 0.000 0.758 57 E HN 0.512 nan 8.360 nan 0.000 0.467 58 I N 0.736 121.480 120.570 0.289 0.000 2.202 58 I HA -0.260 3.911 4.170 0.000 0.000 0.242 58 I C 2.285 178.468 176.117 0.110 0.000 1.091 58 I CA 1.012 62.460 61.300 0.247 0.000 1.368 58 I CB -0.323 37.830 38.000 0.254 0.000 1.058 58 I HN 0.104 nan 8.210 nan 0.000 0.410 59 I N 0.949 121.563 120.570 0.072 0.000 2.163 59 I HA -0.313 3.857 4.170 0.000 0.000 0.243 59 I C 2.139 178.253 176.117 -0.006 0.000 1.085 59 I CA 1.508 62.820 61.300 0.020 0.000 1.347 59 I CB -0.568 37.434 38.000 0.004 0.000 1.044 59 I HN 0.188 nan 8.210 nan 0.000 0.408 60 D N 0.809 121.208 120.400 -0.002 0.000 2.133 60 D HA -0.221 4.419 4.640 0.000 0.000 0.195 60 D C 2.125 178.361 176.300 -0.107 0.000 0.997 60 D CA 1.336 55.309 54.000 -0.046 0.000 0.840 60 D CB -0.185 40.590 40.800 -0.042 0.000 0.947 60 D HN 0.093 nan 8.370 nan 0.000 0.452 61 K N 0.245 120.564 120.400 -0.135 0.000 2.155 61 K HA 0.066 4.386 4.320 0.000 0.000 0.203 61 K C 2.019 178.487 176.600 -0.220 0.000 1.052 61 K CA 0.464 56.585 56.287 -0.277 0.000 0.948 61 K CB -0.235 32.022 32.500 -0.406 0.000 0.728 61 K HN 0.152 nan 8.250 nan 0.000 0.448 62 I N 0.449 120.948 120.570 -0.119 0.000 2.252 62 I HA -0.291 3.879 4.170 0.000 0.000 0.245 62 I C 2.209 178.266 176.117 -0.099 0.000 1.102 62 I CA 1.210 62.451 61.300 -0.099 0.000 1.385 62 I CB -0.219 37.758 38.000 -0.038 0.000 1.064 62 I HN 0.267 nan 8.210 nan 0.000 0.414 63 Q N 0.433 120.185 119.800 -0.080 0.000 2.170 63 Q HA -0.249 4.091 4.340 0.000 0.000 0.203 63 Q C 1.975 177.925 176.000 -0.084 0.000 0.976 63 Q CA 1.447 57.210 55.803 -0.066 0.000 0.858 63 Q CB -0.090 28.616 28.738 -0.052 0.000 0.907 63 Q HN 0.527 nan 8.270 nan 0.000 0.433 64 E N 0.084 120.209 120.200 -0.124 0.000 2.208 64 E HA -0.138 4.212 4.350 0.000 0.000 0.193 64 E C 2.124 178.630 176.600 -0.156 0.000 0.988 64 E CA 0.983 57.300 56.400 -0.138 0.000 0.828 64 E CB 0.074 29.665 29.700 -0.182 0.000 0.763 64 E HN 0.283 nan 8.360 nan 0.000 0.478 65 S N 0.265 115.837 115.700 -0.213 0.000 2.383 65 S HA -0.148 4.323 4.470 0.000 0.000 0.229 65 S C 2.077 176.653 174.600 -0.040 0.000 1.030 65 S CA 1.164 59.234 58.200 -0.217 0.000 1.002 65 S CB -0.497 62.575 63.200 -0.212 0.000 0.829 65 S HN 0.109 nan 8.310 nan 0.000 0.467 66 V N 1.825 121.716 119.914 -0.038 0.000 2.909 66 V HA -0.019 4.101 4.120 0.000 0.000 0.265 66 V C 1.597 177.699 176.094 0.014 0.000 1.128 66 V CA 1.039 63.335 62.300 -0.006 0.000 1.149 66 V CB -2.021 29.793 31.823 -0.015 0.000 0.725 66 V HN 0.670 nan 8.190 nan 0.000 0.511 67 G N -0.959 107.856 108.800 0.024 0.000 2.338 67 G HA2 0.418 4.378 3.960 0.000 0.000 0.298 67 G HA3 0.418 4.378 3.960 0.000 0.000 0.298 67 G C 0.648 175.597 174.900 0.082 0.000 1.140 67 G CA 0.410 45.535 45.100 0.042 0.000 0.860 67 G HN 0.171 nan 8.290 nan 0.000 0.470 68 S N 2.376 118.107 115.700 0.051 0.000 1.736 68 S HA -0.380 4.090 4.470 0.000 0.000 0.536 68 S C 2.199 176.833 174.600 0.057 0.000 0.915 68 S CA 2.652 60.876 58.200 0.039 0.000 3.375 68 S CB -0.703 62.503 63.200 0.010 0.000 2.348 68 S HN 1.043 nan 8.310 nan 0.000 0.574 69 D N 0.119 120.515 120.400 -0.006 0.000 3.349 69 D HA -0.232 4.408 4.640 0.000 0.000 0.196 69 D C 0.180 176.320 176.300 -0.266 0.000 1.174 69 D CA 1.812 55.730 54.000 -0.136 0.000 0.955 69 D CB -0.748 39.926 40.800 -0.211 0.000 0.858 69 D HN 0.586 nan 8.370 nan 0.000 0.496 70 Y N 0.030 120.309 120.300 -0.034 0.000 2.326 70 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 70 Y C 1.212 177.099 175.900 -0.021 0.000 1.023 70 Y CA -0.605 57.475 58.100 -0.034 0.000 1.143 70 Y CB 1.413 39.849 38.460 -0.040 0.000 1.183 70 Y HN -0.179 nan 8.280 nan 0.000 0.485 71 E N 1.646 121.902 120.200 0.093 0.000 2.415 71 E HA 0.251 4.601 4.350 0.000 0.000 0.197 71 E C 0.613 177.259 176.600 0.077 0.000 1.007 71 E CA 0.133 56.575 56.400 0.069 0.000 0.890 71 E CB 0.680 30.399 29.700 0.032 0.000 0.891 71 E HN 0.800 nan 8.360 nan 0.000 0.496 72 G N 0.212 109.072 108.800 0.100 0.000 2.673 72 G HA2 0.578 4.539 3.960 0.000 0.000 0.292 72 G HA3 0.578 4.539 3.960 0.000 0.000 0.292 72 G C -1.560 173.394 174.900 0.089 0.000 1.450 72 G CA -0.768 44.379 45.100 0.079 0.000 0.837 72 G HN -0.016 nan 8.290 nan 0.000 0.505 73 I N 0.680 121.286 120.570 0.060 0.000 2.498 73 I HA 0.444 4.614 4.170 0.000 0.000 0.290 73 I C -0.587 175.564 176.117 0.056 0.000 1.032 73 I CA -0.723 60.609 61.300 0.054 0.000 1.073 73 I CB 2.263 40.278 38.000 0.024 0.000 1.251 73 I HN 0.230 nan 8.210 nan 0.000 0.426 74 I N 6.797 127.414 120.570 0.078 0.000 2.412 74 I HA 0.528 4.698 4.170 0.000 0.000 0.296 74 I C -0.583 175.600 176.117 0.111 0.000 0.987 74 I CA -0.564 60.788 61.300 0.087 0.000 1.180 74 I CB 2.003 40.081 38.000 0.130 0.000 1.340 74 I HN 0.448 nan 8.210 nan 0.000 0.455 75 I N 5.884 126.497 120.570 0.072 0.000 2.644 75 I HA 0.342 4.512 4.170 0.000 0.000 0.291 75 I C -1.523 174.601 176.117 0.012 0.000 1.180 75 I CA -0.455 60.895 61.300 0.083 0.000 1.040 75 I CB 1.796 39.838 38.000 0.069 0.000 1.255 75 I HN 0.503 nan 8.210 nan 0.000 0.422 76 N N 8.874 127.617 118.700 0.072 0.000 2.816 76 N HA 0.442 5.182 4.740 0.000 0.000 0.236 76 N C -2.249 173.288 175.510 0.046 0.000 1.076 76 N CA -2.452 50.590 53.050 -0.012 0.000 0.902 76 N CB 1.241 39.788 38.487 0.100 0.000 1.149 76 N HN 0.317 nan 8.380 nan 0.000 0.506 77 P HA 0.040 nan 4.420 nan 0.000 0.231 77 P C 0.824 178.166 177.300 0.070 0.000 1.158 77 P CA 0.769 63.942 63.100 0.122 0.000 0.763 77 P CB -0.045 31.747 31.700 0.153 0.000 0.805 78 G N 0.308 109.146 108.800 0.064 0.000 2.582 78 G HA2 -0.344 3.616 3.960 0.000 0.000 0.288 78 G HA3 -0.344 3.616 3.960 0.000 0.000 0.288 78 G C 1.291 176.210 174.900 0.032 0.000 1.247 78 G CA 0.399 45.524 45.100 0.042 0.000 0.972 78 G HN 0.337 nan 8.290 nan 0.000 0.557 79 A N -1.410 121.395 122.820 -0.025 0.000 2.032 79 A HA 0.165 4.485 4.320 0.000 0.000 0.221 79 A C 2.180 179.896 177.584 0.220 0.000 1.165 79 A CA 2.622 54.738 52.037 0.131 0.000 0.645 79 A CB -0.488 18.526 19.000 0.022 0.000 0.807 79 A HN 0.889 nan 8.150 nan 0.000 0.453 80 F N 0.549 120.547 119.950 0.081 0.000 2.451 80 F HA -0.058 4.469 4.527 0.000 0.000 0.299 80 F C 2.580 178.395 175.800 0.026 0.000 1.101 80 F CA 0.459 58.499 58.000 0.066 0.000 1.436 80 F CB -1.236 37.801 39.000 0.062 0.000 1.074 80 F HN 0.154 nan 8.300 nan 0.000 0.553 81 S N -0.818 114.926 115.700 0.072 0.000 2.374 81 S HA -0.216 4.254 4.470 0.000 0.000 0.227 81 S C 1.827 176.298 174.600 -0.215 0.000 1.037 81 S CA 1.482 59.594 58.200 -0.146 0.000 1.024 81 S CB -0.408 62.573 63.200 -0.364 0.000 0.861 81 S HN 0.473 nan 8.310 nan 0.000 0.456 82 H N -0.014 119.156 119.070 0.166 0.000 2.535 82 H HA 0.110 4.666 4.556 0.000 0.000 0.273 82 H C 2.155 177.563 175.328 0.133 0.000 0.983 82 H CA 1.673 57.768 56.048 0.077 0.000 1.238 82 H CB -0.146 29.682 29.762 0.109 0.000 1.412 82 H HN 0.625 nan 8.280 nan 0.000 0.562 83 T N -3.599 111.161 114.554 0.343 0.000 2.980 83 T HA 0.075 4.425 4.350 0.000 0.000 0.252 83 T C 1.081 175.966 174.700 0.308 0.000 0.962 83 T CA -0.150 62.169 62.100 0.364 0.000 0.932 83 T CB -0.090 68.929 68.868 0.251 0.000 1.188 83 T HN 0.035 nan 8.240 nan 0.000 0.500 84 S N 1.449 117.290 115.700 0.236 0.000 3.036 84 S HA 0.388 4.859 4.470 0.000 0.000 0.301 84 S C 1.225 175.830 174.600 0.009 0.000 1.205 84 S CA -0.641 57.593 58.200 0.056 0.000 0.999 84 S CB -1.022 62.172 63.200 -0.010 0.000 1.337 84 S HN 0.409 nan 8.310 nan 0.000 0.515 85 I N 3.769 124.241 120.570 -0.164 0.000 2.264 85 I HA -0.236 3.934 4.170 0.000 0.000 0.248 85 I C 2.667 178.701 176.117 -0.139 0.000 1.111 85 I CA 1.467 62.591 61.300 -0.294 0.000 1.382 85 I CB -0.481 37.304 38.000 -0.358 0.000 1.060 85 I HN 0.720 nan 8.210 nan 0.000 0.418 86 A N 1.154 123.912 122.820 -0.103 0.000 1.865 86 A HA -0.211 4.109 4.320 0.000 0.000 0.217 86 A C 2.299 179.856 177.584 -0.045 0.000 1.191 86 A CA 1.722 53.715 52.037 -0.073 0.000 0.623 86 A CB -0.928 18.026 19.000 -0.077 0.000 0.826 86 A HN 0.389 nan 8.150 nan 0.000 0.444 87 I N -0.303 120.249 120.570 -0.032 0.000 2.335 87 I HA -0.308 3.862 4.170 0.000 0.000 0.251 87 I C 2.900 179.031 176.117 0.023 0.000 1.129 87 I CA 1.018 62.324 61.300 0.010 0.000 1.402 87 I CB -0.268 37.760 38.000 0.046 0.000 1.069 87 I HN 0.395 nan 8.210 nan 0.000 0.424 88 A N 0.358 123.191 122.820 0.021 0.000 1.872 88 A HA -0.215 4.105 4.320 0.000 0.000 0.214 88 A C 1.951 179.538 177.584 0.006 0.000 1.187 88 A CA 1.839 53.895 52.037 0.032 0.000 0.614 88 A CB -0.598 18.433 19.000 0.050 0.000 0.826 88 A HN 0.287 nan 8.150 nan 0.000 0.442 89 D N 0.178 120.564 120.400 -0.022 0.000 2.172 89 D HA -0.130 4.510 4.640 0.000 0.000 0.196 89 D C 2.135 178.427 176.300 -0.013 0.000 0.999 89 D CA 1.649 55.635 54.000 -0.024 0.000 0.856 89 D CB -0.276 40.499 40.800 -0.041 0.000 0.934 89 D HN 0.438 nan 8.370 nan 0.000 0.453 90 A N 0.376 123.190 122.820 -0.010 0.000 1.854 90 A HA -0.070 4.250 4.320 0.000 0.000 0.214 90 A C 2.353 179.937 177.584 -0.000 0.000 1.192 90 A CA 0.658 52.690 52.037 -0.007 0.000 0.611 90 A CB -0.690 18.306 19.000 -0.006 0.000 0.832 90 A HN 0.198 nan 8.150 nan 0.000 0.442 91 I N -0.740 119.836 120.570 0.011 0.000 2.381 91 I HA -0.329 3.841 4.170 0.000 0.000 0.255 91 I C 2.573 178.698 176.117 0.013 0.000 1.140 91 I CA 1.588 62.898 61.300 0.016 0.000 1.404 91 I CB -0.248 37.769 38.000 0.029 0.000 1.075 91 I HN 0.387 nan 8.210 nan 0.000 0.433 92 M N -0.219 119.387 119.600 0.011 0.000 2.419 92 M HA -0.064 4.416 4.480 0.000 0.000 0.264 92 M C 1.658 177.962 176.300 0.007 0.000 1.082 92 M CA 1.170 56.476 55.300 0.010 0.000 1.119 92 M CB 0.162 32.768 32.600 0.009 0.000 1.398 92 M HN 0.219 nan 8.290 nan 0.000 0.453 93 L N -1.693 119.531 121.223 0.002 0.000 2.592 93 L HA 0.272 4.612 4.340 0.000 0.000 0.227 93 L C 2.338 179.208 176.870 0.000 0.000 1.127 93 L CA -0.182 54.658 54.840 0.000 0.000 0.884 93 L CB -0.842 41.214 42.059 -0.005 0.000 1.065 93 L HN 0.107 nan 8.230 nan 0.000 0.457 94 A N 0.976 123.796 122.820 0.001 0.000 2.024 94 A HA 0.014 4.334 4.320 0.000 0.000 0.220 94 A C 1.907 179.496 177.584 0.008 0.000 1.164 94 A CA 0.989 53.026 52.037 -0.000 0.000 0.643 94 A CB -0.987 18.014 19.000 0.001 0.000 0.806 94 A HN 0.556 nan 8.150 nan 0.000 0.451 95 G N -0.164 108.644 108.800 0.013 0.000 2.393 95 G HA2 -0.253 3.707 3.960 0.000 0.000 0.299 95 G HA3 -0.253 3.707 3.960 0.000 0.000 0.299 95 G C -0.006 174.909 174.900 0.024 0.000 0.990 95 G CA 1.199 46.310 45.100 0.018 0.000 1.118 95 G HN 1.485 nan 8.290 nan 0.000 0.513 96 K N -1.664 118.751 120.400 0.026 0.000 2.774 96 K HA 0.360 4.680 4.320 0.000 0.000 0.283 96 K C -3.467 173.151 176.600 0.030 0.000 1.050 96 K CA -1.639 54.667 56.287 0.032 0.000 0.872 96 K CB 0.294 32.816 32.500 0.037 0.000 1.434 96 K HN -0.077 nan 8.250 nan 0.000 0.372 97 P HA 0.087 nan 4.420 nan 0.000 0.262 97 P C -0.890 176.427 177.300 0.028 0.000 1.199 97 P CA -0.334 62.784 63.100 0.029 0.000 0.763 97 P CB 0.614 32.332 31.700 0.030 0.000 0.790 98 V N 5.869 125.797 119.914 0.024 0.000 2.448 98 V HA 0.415 4.535 4.120 0.000 0.000 0.295 98 V C 0.233 176.336 176.094 0.016 0.000 1.025 98 V CA -0.468 61.846 62.300 0.023 0.000 0.859 98 V CB 1.702 33.539 31.823 0.023 0.000 0.988 98 V HN 0.375 nan 8.190 nan 0.000 0.431 99 I N 3.774 124.351 120.570 0.011 0.000 2.389 99 I HA 0.415 4.585 4.170 0.000 0.000 0.288 99 I C 0.058 176.155 176.117 -0.034 0.000 0.999 99 I CA -0.374 60.921 61.300 -0.008 0.000 1.129 99 I CB 1.849 39.841 38.000 -0.013 0.000 1.288 99 I HN 0.665 nan 8.210 nan 0.000 0.444 100 E N 5.991 126.160 120.200 -0.052 0.000 2.259 100 E HA 0.460 4.810 4.350 0.000 0.000 0.281 100 E C -1.452 175.009 176.600 -0.231 0.000 1.027 100 E CA -0.478 55.845 56.400 -0.129 0.000 0.838 100 E CB 1.471 31.116 29.700 -0.092 0.000 1.066 100 E HN 0.344 nan 8.360 nan 0.000 0.401 101 V N 5.521 125.212 119.914 -0.372 0.000 2.555 101 V HA 0.316 4.436 4.120 0.000 0.000 0.302 101 V C -0.648 175.061 176.094 -0.642 0.000 1.038 101 V CA -0.681 61.333 62.300 -0.476 0.000 0.887 101 V CB 1.726 33.132 31.823 -0.694 0.000 0.991 101 V HN 0.725 nan 8.190 nan 0.000 0.434 102 H N 4.926 123.918 119.070 -0.130 0.000 2.600 102 H HA 0.438 4.994 4.556 0.000 0.000 0.357 102 H C 0.470 175.774 175.328 -0.039 0.000 1.106 102 H CA -0.560 55.455 56.048 -0.055 0.000 1.193 102 H CB 2.470 32.227 29.762 -0.009 0.000 1.594 102 H HN 0.447 nan 8.280 nan 0.000 0.526 103 L N 1.059 122.362 121.223 0.133 0.000 2.044 103 L HA -0.077 4.263 4.340 0.000 0.000 0.205 103 L C 1.304 178.222 176.870 0.079 0.000 1.075 103 L CA 1.262 56.169 54.840 0.111 0.000 0.747 103 L CB -0.063 42.073 42.059 0.129 0.000 0.903 103 L HN 0.598 nan 8.230 nan 0.000 0.435 104 T N -3.137 111.459 114.554 0.071 0.000 2.862 104 T HA 0.123 4.473 4.350 0.000 0.000 0.276 104 T C 0.149 174.838 174.700 -0.019 0.000 0.974 104 T CA -0.742 61.362 62.100 0.006 0.000 0.966 104 T CB 1.138 70.000 68.868 -0.010 0.000 1.072 104 T HN -0.021 nan 8.240 nan 0.000 0.538 105 N N 1.313 119.969 118.700 -0.073 0.000 2.645 105 N HA 0.119 4.859 4.740 0.000 0.000 0.233 105 N C 1.215 176.659 175.510 -0.111 0.000 1.058 105 N CA -0.627 52.364 53.050 -0.098 0.000 0.942 105 N CB 0.228 38.641 38.487 -0.122 0.000 1.210 105 N HN 0.786 nan 8.380 nan 0.000 0.512 106 I N 0.060 120.547 120.570 -0.139 0.000 2.756 106 I HA -0.112 4.058 4.170 0.000 0.000 0.262 106 I C 1.273 177.302 176.117 -0.146 0.000 1.225 106 I CA 0.576 61.782 61.300 -0.158 0.000 1.472 106 I CB 0.120 38.013 38.000 -0.180 0.000 1.094 106 I HN 0.234 nan 8.210 nan 0.000 0.454 107 Q N 2.170 121.899 119.800 -0.118 0.000 2.181 107 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 107 Q C 2.095 178.024 176.000 -0.118 0.000 0.980 107 Q CA 2.064 57.804 55.803 -0.105 0.000 0.862 107 Q CB -0.252 28.439 28.738 -0.079 0.000 0.905 107 Q HN 0.765 nan 8.270 nan 0.000 0.429 108 A N -0.291 122.455 122.820 -0.122 0.000 2.423 108 A HA 0.188 4.508 4.320 0.000 0.000 0.246 108 A C 0.837 178.343 177.584 -0.130 0.000 1.278 108 A CA -0.190 51.779 52.037 -0.114 0.000 0.903 108 A CB 0.243 19.183 19.000 -0.100 0.000 0.997 108 A HN 0.104 nan 8.150 nan 0.000 0.510 109 R N -0.219 120.178 120.500 -0.171 0.000 3.237 109 R HA 0.488 4.828 4.340 0.000 0.000 0.193 109 R C -0.674 175.457 176.300 -0.281 0.000 1.551 109 R CA -0.852 55.123 56.100 -0.208 0.000 0.855 109 R CB -0.099 30.071 30.300 -0.216 0.000 2.062 109 R HN 0.212 nan 8.270 nan 0.000 0.507 110 E N 1.195 121.133 120.200 -0.436 0.000 2.392 110 E HA -0.022 4.328 4.350 0.000 0.000 0.256 110 E C 0.505 176.769 176.600 -0.559 0.000 1.145 110 E CA -0.128 55.945 56.400 -0.544 0.000 0.929 110 E CB 0.591 29.765 29.700 -0.877 0.000 0.998 110 E HN 0.358 nan 8.360 nan 0.000 0.442 111 E N 0.997 120.971 120.200 -0.376 0.000 2.068 111 E HA -0.260 4.090 4.350 0.000 0.000 0.207 111 E C 1.494 177.935 176.600 -0.265 0.000 1.032 111 E CA 2.006 58.262 56.400 -0.239 0.000 0.839 111 E CB -0.369 29.272 29.700 -0.099 0.000 0.758 111 E HN 0.667 nan 8.360 nan 0.000 0.457 112 F N -0.382 119.492 119.950 -0.126 0.000 2.346 112 F HA -0.064 4.463 4.527 0.000 0.000 0.301 112 F C 1.753 177.361 175.800 -0.321 0.000 1.070 112 F CA 1.050 58.957 58.000 -0.155 0.000 1.407 112 F CB -0.514 38.418 39.000 -0.113 0.000 1.072 112 F HN -0.098 nan 8.300 nan 0.000 0.543 113 R N 0.340 120.438 120.500 -0.669 0.000 2.300 113 R HA 0.095 4.436 4.340 0.000 0.000 0.199 113 R C 1.839 177.937 176.300 -0.336 0.000 0.920 113 R CA 0.096 55.684 56.100 -0.853 0.000 1.046 113 R CB -0.068 29.790 30.300 -0.736 0.000 0.984 113 R HN 0.343 nan 8.270 nan 0.000 0.493 114 K N 1.358 121.633 120.400 -0.209 0.000 1.965 114 K HA -0.141 4.179 4.320 0.000 0.000 0.214 114 K C 0.841 177.417 176.600 -0.039 0.000 1.046 114 K CA 1.304 57.522 56.287 -0.115 0.000 0.944 114 K CB -0.314 32.119 32.500 -0.111 0.000 0.726 114 K HN 0.106 nan 8.250 nan 0.000 0.441 115 N N 0.369 119.048 118.700 -0.036 0.000 2.441 115 N HA -0.076 4.664 4.740 0.000 0.000 0.251 115 N C -1.084 174.429 175.510 0.004 0.000 1.242 115 N CA 0.066 53.084 53.050 -0.053 0.000 0.898 115 N CB 0.979 39.379 38.487 -0.145 0.000 1.100 115 N HN -0.067 nan 8.380 nan 0.000 0.443 116 S N 2.293 117.963 115.700 -0.051 0.000 2.596 116 S HA 0.303 4.774 4.470 0.000 0.000 0.318 116 S C 0.027 174.614 174.600 -0.022 0.000 1.097 116 S CA -0.700 57.467 58.200 -0.056 0.000 1.080 116 S CB 0.136 63.342 63.200 0.010 0.000 0.991 116 S HN 0.587 nan 8.310 nan 0.000 0.471 117 Y N 3.162 123.489 120.300 0.046 0.000 2.089 117 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 117 Y C 3.080 179.002 175.900 0.037 0.000 1.139 117 Y CA 2.119 60.244 58.100 0.042 0.000 1.123 117 Y CB -1.261 37.224 38.460 0.041 0.000 0.980 117 Y HN 0.815 nan 8.280 nan 0.000 0.493 118 T N -2.832 111.849 114.554 0.212 0.000 2.737 118 T HA -0.187 4.163 4.350 0.000 0.000 0.269 118 T C 2.295 177.057 174.700 0.103 0.000 1.040 118 T CA 1.381 63.561 62.100 0.133 0.000 1.142 118 T CB -1.184 67.752 68.868 0.114 0.000 0.861 118 T HN 0.389 nan 8.240 nan 0.000 0.456 119 G N 1.180 110.043 108.800 0.106 0.000 2.408 119 G HA2 0.133 4.093 3.960 0.000 0.000 0.217 119 G HA3 0.133 4.093 3.960 0.000 0.000 0.217 119 G C 1.890 176.835 174.900 0.076 0.000 1.150 119 G CA 0.634 45.790 45.100 0.094 0.000 0.776 119 G HN 0.748 nan 8.290 nan 0.000 0.542 120 A N 0.808 123.679 122.820 0.085 0.000 2.067 120 A HA 0.397 4.717 4.320 0.000 0.000 0.219 120 A C 2.660 180.283 177.584 0.066 0.000 1.158 120 A CA 1.936 54.017 52.037 0.075 0.000 0.661 120 A CB -0.403 18.652 19.000 0.091 0.000 0.801 120 A HN 0.628 nan 8.150 nan 0.000 0.452 121 A N -0.919 121.944 122.820 0.071 0.000 1.898 121 A HA 0.094 4.415 4.320 0.000 0.000 0.214 121 A C 1.318 178.926 177.584 0.041 0.000 1.183 121 A CA 0.743 52.812 52.037 0.053 0.000 0.622 121 A CB -0.980 18.051 19.000 0.052 0.000 0.824 121 A HN 0.494 nan 8.150 nan 0.000 0.444 122 C N -0.138 119.188 119.300 0.042 0.000 2.702 122 C HA 0.345 4.805 4.460 0.000 0.000 0.411 122 C C 2.311 177.318 174.990 0.028 0.000 1.286 122 C CA 0.041 59.078 59.018 0.031 0.000 1.979 122 C CB 0.057 27.814 27.740 0.027 0.000 2.728 122 C HN 0.632 nan 8.230 nan 0.000 0.652 123 G N 1.286 110.098 108.800 0.020 0.000 2.432 123 G HA2 0.370 4.330 3.960 0.000 0.000 0.219 123 G HA3 0.370 4.330 3.960 0.000 0.000 0.219 123 G C 0.604 175.514 174.900 0.016 0.000 1.135 123 G CA 1.050 46.160 45.100 0.017 0.000 0.767 123 G HN 1.227 nan 8.290 nan 0.000 0.550 124 G N -2.244 106.566 108.800 0.016 0.000 2.632 124 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 124 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 124 G C -2.119 172.789 174.900 0.014 0.000 1.465 124 G CA -0.365 44.745 45.100 0.016 0.000 0.824 124 G HN 0.485 nan 8.290 nan 0.000 0.509 125 V N 0.909 120.840 119.914 0.027 0.000 2.638 125 V HA 0.569 4.689 4.120 0.000 0.000 0.306 125 V C -0.380 175.745 176.094 0.053 0.000 1.052 125 V CA -0.602 61.722 62.300 0.040 0.000 0.885 125 V CB 1.668 33.544 31.823 0.087 0.000 0.999 125 V HN 0.687 nan 8.190 nan 0.000 0.424 126 I N 5.940 126.526 120.570 0.028 0.000 2.377 126 I HA 0.738 4.908 4.170 0.000 0.000 0.293 126 I C -0.186 176.021 176.117 0.150 0.000 0.987 126 I CA -0.379 60.963 61.300 0.070 0.000 1.185 126 I CB 1.624 39.591 38.000 -0.054 0.000 1.341 126 I HN 0.771 nan 8.210 nan 0.000 0.455 127 M N 3.360 123.127 119.600 0.277 0.000 2.465 127 M HA 0.738 5.218 4.480 0.000 0.000 0.284 127 M C 0.095 176.433 176.300 0.063 0.000 1.212 127 M CA -0.468 54.958 55.300 0.211 0.000 0.910 127 M CB 2.270 34.975 32.600 0.175 0.000 1.725 127 M HN 0.661 nan 8.290 nan 0.000 0.477 128 G N 1.213 110.009 108.800 -0.007 0.000 2.147 128 G HA2 -0.233 3.728 3.960 0.000 0.000 0.244 128 G HA3 -0.233 3.728 3.960 0.000 0.000 0.244 128 G C -0.360 174.325 174.900 -0.359 0.000 1.005 128 G CA 0.617 45.603 45.100 -0.190 0.000 0.713 128 G HN 0.783 nan 8.290 nan 0.000 0.515 129 F N 0.894 120.839 119.950 -0.008 0.000 2.678 129 F HA 0.428 4.955 4.527 0.000 0.000 0.305 129 F C 2.005 177.807 175.800 0.003 0.000 1.090 129 F CA 0.807 58.800 58.000 -0.011 0.000 1.272 129 F CB 0.608 39.591 39.000 -0.028 0.000 1.060 129 F HN 0.677 nan 8.300 nan 0.000 0.576 130 G N 1.771 110.651 108.800 0.133 0.000 2.578 130 G HA2 -0.326 3.634 3.960 0.000 0.000 0.284 130 G HA3 -0.326 3.634 3.960 0.000 0.000 0.284 130 G C -1.740 173.264 174.900 0.173 0.000 1.283 130 G CA -0.015 45.160 45.100 0.125 0.000 0.944 130 G HN 0.178 nan 8.290 nan 0.000 0.558 131 P HA 0.011 nan 4.420 nan 0.000 0.217 131 P C 2.274 179.697 177.300 0.205 0.000 1.150 131 P CA 1.256 64.508 63.100 0.253 0.000 0.832 131 P CB -0.068 31.706 31.700 0.124 0.000 0.787 132 L N 0.456 121.749 121.223 0.116 0.000 2.113 132 L HA -0.229 4.111 4.340 0.000 0.000 0.221 132 L C 2.196 179.040 176.870 -0.044 0.000 1.084 132 L CA 2.560 57.422 54.840 0.036 0.000 0.787 132 L CB -1.765 40.331 42.059 0.061 0.000 0.893 132 L HN 0.033 nan 8.230 nan 0.000 0.440 133 G N -2.092 106.704 108.800 -0.006 0.000 2.469 133 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 133 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 133 G C 1.393 176.167 174.900 -0.211 0.000 1.136 133 G CA 1.228 46.242 45.100 -0.144 0.000 0.759 133 G HN 0.553 nan 8.290 nan 0.000 0.562 134 Y N 0.974 121.234 120.300 -0.066 0.000 2.114 134 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 134 Y C 2.970 178.764 175.900 -0.176 0.000 1.143 134 Y CA 1.457 59.516 58.100 -0.069 0.000 1.135 134 Y CB -0.332 38.125 38.460 -0.006 0.000 0.980 134 Y HN 0.100 nan 8.280 nan 0.000 0.499 135 N N -0.048 118.562 118.700 -0.151 0.000 2.104 135 N HA -0.198 4.543 4.740 0.000 0.000 0.190 135 N C 1.771 176.925 175.510 -0.593 0.000 1.024 135 N CA 1.652 54.327 53.050 -0.625 0.000 0.853 135 N CB -0.511 37.459 38.487 -0.861 0.000 1.008 135 N HN 0.371 nan 8.380 nan 0.000 0.424 136 M N 0.250 119.627 119.600 -0.372 0.000 2.108 136 M HA -0.233 4.247 4.480 0.000 0.000 0.257 136 M C 2.138 178.321 176.300 -0.195 0.000 1.071 136 M CA 1.925 57.053 55.300 -0.287 0.000 1.093 136 M CB -0.428 31.965 32.600 -0.345 0.000 1.345 136 M HN 0.198 nan 8.290 nan 0.000 0.403 137 A N 0.576 123.299 122.820 -0.161 0.000 1.855 137 A HA -0.102 4.219 4.320 0.000 0.000 0.215 137 A C 2.101 179.667 177.584 -0.030 0.000 1.191 137 A CA 1.322 53.310 52.037 -0.083 0.000 0.613 137 A CB -0.969 17.995 19.000 -0.060 0.000 0.829 137 A HN 0.449 nan 8.150 nan 0.000 0.442 138 L N -1.035 120.174 121.223 -0.024 0.000 2.034 138 L HA -0.315 4.025 4.340 0.000 0.000 0.217 138 L C 2.873 179.805 176.870 0.103 0.000 1.077 138 L CA 2.090 56.965 54.840 0.057 0.000 0.769 138 L CB -0.560 41.555 42.059 0.094 0.000 0.890 138 L HN 0.515 nan 8.230 nan 0.000 0.435 139 M N -0.561 119.075 119.600 0.061 0.000 2.108 139 M HA -0.252 4.228 4.480 0.000 0.000 0.261 139 M C 2.308 178.652 176.300 0.073 0.000 1.066 139 M CA 2.323 57.709 55.300 0.143 0.000 1.107 139 M CB -0.264 32.390 32.600 0.090 0.000 1.356 139 M HN 0.366 nan 8.290 nan 0.000 0.406 140 A N -0.256 122.576 122.820 0.020 0.000 1.898 140 A HA -0.168 4.152 4.320 0.000 0.000 0.214 140 A C 1.982 179.581 177.584 0.026 0.000 1.183 140 A CA 1.452 53.496 52.037 0.012 0.000 0.622 140 A CB -0.618 18.373 19.000 -0.014 0.000 0.824 140 A HN 0.549 nan 8.150 nan 0.000 0.444 141 M N 0.034 119.653 119.600 0.032 0.000 2.073 141 M HA -0.132 4.348 4.480 0.000 0.000 0.258 141 M C 1.960 178.286 176.300 0.044 0.000 1.070 141 M CA 1.876 57.199 55.300 0.039 0.000 1.103 141 M CB -0.786 31.842 32.600 0.047 0.000 1.321 141 M HN 0.127 nan 8.290 nan 0.000 0.405 142 V N 1.183 121.133 119.914 0.060 0.000 2.250 142 V HA -0.410 3.710 4.120 0.000 0.000 0.253 142 V C 2.310 178.430 176.094 0.043 0.000 1.065 142 V CA 2.428 64.763 62.300 0.058 0.000 1.039 142 V CB -1.041 30.832 31.823 0.083 0.000 0.647 142 V HN 0.580 nan 8.190 nan 0.000 0.446 143 N N -0.336 118.389 118.700 0.041 0.000 2.084 143 N HA -0.142 4.599 4.740 0.000 0.000 0.190 143 N C 1.767 177.290 175.510 0.022 0.000 1.030 143 N CA 1.968 55.035 53.050 0.028 0.000 0.849 143 N CB -0.202 38.299 38.487 0.024 0.000 1.012 143 N HN 0.458 nan 8.380 nan 0.000 0.423 144 I N 1.357 121.940 120.570 0.021 0.000 2.252 144 I HA -0.202 3.968 4.170 0.000 0.000 0.245 144 I C 2.323 178.456 176.117 0.027 0.000 1.102 144 I CA 0.736 62.047 61.300 0.017 0.000 1.385 144 I CB -0.252 37.757 38.000 0.016 0.000 1.064 144 I HN 0.068 nan 8.210 nan 0.000 0.414 145 L N 0.607 121.849 121.223 0.032 0.000 2.046 145 L HA -0.216 4.124 4.340 0.000 0.000 0.208 145 L C 2.905 179.797 176.870 0.037 0.000 1.077 145 L CA 1.425 56.286 54.840 0.035 0.000 0.747 145 L CB -0.799 41.279 42.059 0.033 0.000 0.896 145 L HN 0.291 nan 8.230 nan 0.000 0.432 146 A N -0.163 122.677 122.820 0.032 0.000 1.908 146 A HA -0.283 4.037 4.320 0.000 0.000 0.218 146 A C 2.215 179.824 177.584 0.040 0.000 1.181 146 A CA 2.131 54.187 52.037 0.031 0.000 0.627 146 A CB -0.482 18.533 19.000 0.026 0.000 0.818 146 A HN 0.455 nan 8.150 nan 0.000 0.445 147 E N -0.952 119.271 120.200 0.038 0.000 2.028 147 E HA -0.103 4.247 4.350 0.000 0.000 0.190 147 E C 2.142 178.791 176.600 0.082 0.000 0.984 147 E CA 1.007 57.432 56.400 0.041 0.000 0.800 147 E CB -0.191 29.515 29.700 0.009 0.000 0.758 147 E HN 0.609 nan 8.360 nan 0.000 0.448 148 M N 0.574 120.223 119.600 0.081 0.000 2.088 148 M HA -0.278 4.203 4.480 0.000 0.000 0.256 148 M C 2.270 178.666 176.300 0.160 0.000 1.071 148 M CA 1.704 57.087 55.300 0.139 0.000 1.097 148 M CB -0.276 32.382 32.600 0.096 0.000 1.315 148 M HN -0.006 nan 8.290 nan 0.000 0.406 149 K N -0.098 120.359 120.400 0.095 0.000 2.103 149 K HA -0.141 4.179 4.320 0.000 0.000 0.207 149 K C 2.038 178.681 176.600 0.071 0.000 1.048 149 K CA 1.559 57.886 56.287 0.066 0.000 0.930 149 K CB -0.316 32.209 32.500 0.041 0.000 0.716 149 K HN 0.370 nan 8.250 nan 0.000 0.444 150 A N 0.767 123.641 122.820 0.091 0.000 1.933 150 A HA -0.164 4.156 4.320 0.000 0.000 0.218 150 A C 1.974 179.640 177.584 0.138 0.000 1.175 150 A CA 1.125 53.218 52.037 0.093 0.000 0.628 150 A CB -0.595 18.458 19.000 0.088 0.000 0.814 150 A HN 0.378 nan 8.150 nan 0.000 0.444 151 F N 0.434 120.386 119.950 0.003 0.000 2.187 151 F HA -0.127 4.400 4.527 0.000 0.000 0.295 151 F C 2.390 178.192 175.800 0.003 0.000 1.091 151 F CA 1.637 59.639 58.000 0.003 0.000 1.308 151 F CB -0.111 38.891 39.000 0.004 0.000 1.030 151 F HN 0.251 nan 8.300 nan 0.000 0.487 152 Q N 0.169 119.889 119.800 -0.132 0.000 2.437 152 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 152 Q C 1.452 177.358 176.000 -0.157 0.000 0.972 152 Q CA 1.409 57.081 55.803 -0.219 0.000 0.903 152 Q CB -0.117 28.575 28.738 -0.077 0.000 0.967 152 Q HN 0.609 nan 8.270 nan 0.000 0.486 153 E N 0.035 120.180 120.200 -0.092 0.000 2.307 153 E HA 0.067 4.417 4.350 0.000 0.000 0.195 153 E C 1.828 178.391 176.600 -0.063 0.000 0.975 153 E CA 0.445 56.809 56.400 -0.060 0.000 0.878 153 E CB 0.134 29.822 29.700 -0.019 0.000 0.845 153 E HN 0.300 nan 8.360 nan 0.000 0.488 154 A N 1.519 124.300 122.820 -0.065 0.000 1.858 154 A HA -0.261 4.059 4.320 0.000 0.000 0.216 154 A C 2.120 179.644 177.584 -0.101 0.000 1.190 154 A CA 1.590 53.602 52.037 -0.043 0.000 0.617 154 A CB -0.394 18.634 19.000 0.047 0.000 0.827 154 A HN 0.104 nan 8.150 nan 0.000 0.443 155 Q N -0.414 119.247 119.800 -0.232 0.000 1.984 155 Q HA -0.123 4.217 4.340 0.000 0.000 0.196 155 Q C 1.875 177.784 176.000 -0.152 0.000 0.975 155 Q CA 1.698 57.365 55.803 -0.227 0.000 0.827 155 Q CB -0.174 28.326 28.738 -0.397 0.000 0.894 155 Q HN 0.729 nan 8.270 nan 0.000 0.438 156 K N -0.174 120.130 120.400 -0.160 0.000 2.642 156 K HA -0.140 4.180 4.320 0.000 0.000 0.194 156 K C 0.704 177.263 176.600 -0.069 0.000 1.039 156 K CA 1.665 57.891 56.287 -0.101 0.000 0.947 156 K CB -0.100 32.345 32.500 -0.093 0.000 0.784 156 K HN 0.135 nan 8.250 nan 0.000 0.491 157 N N -0.472 118.188 118.700 -0.068 0.000 2.415 157 N HA 0.043 4.783 4.740 0.000 0.000 0.174 157 N C -0.271 175.217 175.510 -0.038 0.000 1.048 157 N CA -0.042 52.981 53.050 -0.044 0.000 0.895 157 N CB 0.332 38.798 38.487 -0.036 0.000 1.036 157 N HN 0.228 nan 8.380 nan 0.000 0.449 158 N N 0.000 118.673 118.700 -0.045 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 158 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667