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 3lc3_1_C DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVTGVKIT DATA SEQUENCE VVAGEHNIEE TEHTEQKRNV IRIIPHHNYA INKYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT IYNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.042 176.094 -0.087 0.000 1.182 16 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 16 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 17 V N 3.033 122.919 119.914 -0.046 0.000 2.465 17 V HA 0.691 4.811 4.120 0.000 0.000 0.279 17 V C 1.296 177.362 176.094 -0.046 0.000 1.045 17 V CA 0.807 63.078 62.300 -0.048 0.000 0.938 17 V CB 1.035 32.872 31.823 0.023 0.000 0.986 17 V HN 1.684 nan 8.190 nan 0.000 0.467 18 G N 3.564 112.327 108.800 -0.061 0.000 2.221 18 G HA2 -0.141 3.819 3.960 0.000 0.000 0.265 18 G HA3 -0.141 3.819 3.960 0.000 0.000 0.265 18 G C 0.462 175.298 174.900 -0.107 0.000 1.041 18 G CA 0.266 45.325 45.100 -0.068 0.000 0.807 18 G HN 1.300 nan 8.290 nan 0.000 0.502 19 G N -1.210 107.515 108.800 -0.126 0.000 2.736 19 G HA2 0.727 4.687 3.960 0.000 0.000 0.229 19 G HA3 0.727 4.687 3.960 0.000 0.000 0.229 19 G C -0.291 174.481 174.900 -0.213 0.000 1.380 19 G CA -0.297 44.690 45.100 -0.189 0.000 1.040 19 G HN 0.456 nan 8.290 nan 0.000 0.568 20 E N -0.452 119.555 120.200 -0.322 0.000 2.343 20 E HA 0.260 4.610 4.350 0.000 0.000 0.270 20 E C -1.549 175.005 176.600 -0.076 0.000 0.895 20 E CA -0.837 55.428 56.400 -0.225 0.000 0.767 20 E CB 2.014 31.523 29.700 -0.319 0.000 1.248 20 E HN 0.262 nan 8.360 nan 0.000 0.440 21 D N 1.584 122.010 120.400 0.044 0.000 2.487 21 D HA 0.151 4.791 4.640 0.000 0.000 0.243 21 D C -0.208 176.297 176.300 0.341 0.000 1.154 21 D CA 0.279 54.359 54.000 0.133 0.000 0.876 21 D CB 0.689 41.559 40.800 0.118 0.000 1.161 21 D HN 0.461 nan 8.370 nan 0.000 0.478 22 A N 3.594 126.644 122.820 0.383 0.000 2.406 22 A HA 0.149 4.469 4.320 0.000 0.000 0.243 22 A C 0.653 178.433 177.584 0.326 0.000 1.082 22 A CA -0.241 52.040 52.037 0.407 0.000 0.786 22 A CB 0.425 19.664 19.000 0.398 0.000 1.029 22 A HN 0.447 nan 8.150 nan 0.000 0.495 23 K N 1.139 121.614 120.400 0.125 0.000 2.154 23 K HA 0.331 4.651 4.320 0.000 0.000 0.264 23 K C -2.566 173.941 176.600 -0.154 0.000 1.008 23 K CA -1.520 54.765 56.287 -0.003 0.000 0.937 23 K CB 0.260 32.709 32.500 -0.084 0.000 1.002 23 K HN 0.386 nan 8.250 nan 0.000 0.469 24 P HA -0.098 nan 4.420 nan 0.000 0.264 24 P C 0.446 177.673 177.300 -0.121 0.000 1.183 24 P CA 0.975 63.874 63.100 -0.335 0.000 0.763 24 P CB 0.336 31.892 31.700 -0.240 0.000 0.807 25 G N 2.313 111.084 108.800 -0.048 0.000 2.168 25 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 25 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 25 G C 1.014 175.678 174.900 -0.393 0.000 0.977 25 G CA 0.511 45.468 45.100 -0.238 0.000 0.659 25 G HN 0.592 nan 8.290 nan 0.000 0.533 26 Q N -1.096 118.450 119.800 -0.425 0.000 2.187 26 Q HA 0.243 4.583 4.340 0.000 0.000 0.199 26 Q C 0.324 175.565 176.000 -1.266 0.000 0.957 26 Q CA 0.724 56.066 55.803 -0.768 0.000 0.857 26 Q CB 0.070 28.337 28.738 -0.784 0.000 0.929 26 Q HN 0.589 nan 8.270 nan 0.000 0.453 27 F N 0.488 120.058 119.950 -0.634 0.000 2.531 27 F HA 0.332 4.859 4.527 -0.000 0.000 0.333 27 F C -1.903 173.232 175.800 -1.108 0.000 1.292 27 F CA -1.898 55.430 58.000 -1.120 0.000 1.184 27 F CB 1.563 40.168 39.000 -0.659 0.000 1.426 27 F HN 0.046 nan 8.300 nan 0.000 0.559 28 P HA -0.108 nan 4.420 nan 0.000 0.234 28 P C 0.812 177.998 177.300 -0.189 0.000 1.167 28 P CA 0.914 63.767 63.100 -0.412 0.000 0.763 28 P CB -0.182 31.344 31.700 -0.289 0.000 0.835 29 W N -0.489 120.874 121.300 0.104 0.000 3.003 29 W HA 0.335 4.995 4.660 0.000 0.000 0.257 29 W C 0.702 177.303 176.519 0.136 0.000 1.308 29 W CA -0.488 56.920 57.345 0.104 0.000 1.529 29 W CB -1.378 28.134 29.460 0.086 0.000 1.115 29 W HN -0.133 nan 8.180 nan 0.000 0.659 30 Q N 2.890 122.713 119.800 0.037 0.000 2.313 30 Q HA 0.339 4.679 4.340 0.000 0.000 0.266 30 Q C -0.201 175.937 176.000 0.231 0.000 0.989 30 Q CA -0.270 55.632 55.803 0.165 0.000 0.890 30 Q CB 1.177 29.939 28.738 0.040 0.000 1.200 30 Q HN 0.225 nan 8.270 nan 0.000 0.396 31 V N 1.654 121.718 119.914 0.250 0.000 3.046 31 V HA 0.839 4.959 4.120 0.000 0.000 0.316 31 V C -0.941 175.285 176.094 0.220 0.000 1.104 31 V CA -1.058 61.363 62.300 0.203 0.000 1.006 31 V CB 1.844 33.736 31.823 0.114 0.000 1.058 31 V HN 0.603 nan 8.190 nan 0.000 0.440 32 V N 3.325 123.251 119.914 0.021 0.000 2.581 32 V HA 0.603 4.723 4.120 0.000 0.000 0.303 32 V C -0.487 175.490 176.094 -0.196 0.000 1.041 32 V CA -0.714 61.502 62.300 -0.141 0.000 0.907 32 V CB 1.678 33.170 31.823 -0.551 0.000 0.994 32 V HN 0.867 nan 8.190 nan 0.000 0.442 33 L N 6.170 127.208 121.223 -0.308 0.000 2.295 33 L HA 0.639 4.979 4.340 0.000 0.000 0.285 33 L C -0.432 176.194 176.870 -0.407 0.000 1.035 33 L CA -0.578 54.018 54.840 -0.406 0.000 0.806 33 L CB 1.553 43.193 42.059 -0.698 0.000 1.214 33 L HN 0.612 nan 8.230 nan 0.000 0.426 34 N N 1.533 120.181 118.700 -0.087 0.000 2.240 34 N HA 0.754 5.494 4.740 0.000 0.000 0.302 34 N C -0.043 175.631 175.510 0.272 0.000 1.106 34 N CA -0.235 52.875 53.050 0.099 0.000 0.778 34 N CB 2.746 41.231 38.487 -0.002 0.000 1.431 34 N HN 0.818 nan 8.380 nan 0.000 0.479 35 G N 0.544 109.515 108.800 0.285 0.000 3.206 35 G HA2 0.168 4.128 3.960 0.000 0.000 0.146 35 G HA3 0.168 4.128 3.960 0.000 0.000 0.146 35 G C -0.627 174.298 174.900 0.041 0.000 1.214 35 G CA -0.315 44.868 45.100 0.139 0.000 1.297 35 G HN 0.345 nan 8.290 nan 0.000 0.659 39 D N 1.831 122.296 120.400 0.109 0.000 2.253 39 D HA 0.695 5.335 4.640 0.000 0.000 0.249 39 D C 0.600 176.939 176.300 0.065 0.000 1.049 39 D CA 1.042 55.087 54.000 0.075 0.000 0.929 39 D CB 1.590 42.388 40.800 -0.005 0.000 1.176 39 D HN 1.365 nan 8.370 nan 0.000 0.437 40 A N 1.819 124.615 122.820 -0.041 0.000 2.560 40 A HA -0.244 4.076 4.320 0.000 0.000 0.299 40 A C 0.816 178.395 177.584 -0.007 0.000 1.484 40 A CA 1.288 53.259 52.037 -0.110 0.000 0.749 40 A CB -2.415 16.510 19.000 -0.124 0.000 1.072 40 A HN 0.589 nan 8.150 nan 0.000 0.426 41 F N -2.736 117.222 119.950 0.014 0.000 2.743 41 F HA 0.537 5.064 4.527 0.000 0.000 0.297 41 F C 0.736 176.572 175.800 0.061 0.000 1.131 41 F CA -0.077 57.946 58.000 0.039 0.000 1.426 41 F CB -0.043 38.975 39.000 0.030 0.000 1.116 41 F HN 0.391 nan 8.300 nan 0.000 0.583 42 c N -0.011 118.319 118.600 -0.450 0.000 3.292 42 c HA 0.707 5.278 4.570 0.000 0.000 0.338 42 c C 0.566 174.526 174.090 -0.216 0.000 1.323 42 c CA -0.666 55.505 56.329 -0.262 0.000 1.232 42 c CB 1.130 43.459 42.510 -0.301 0.000 1.517 42 c HN 0.631 nan 8.230 nan 0.000 0.470 43 G N -0.224 108.550 108.800 -0.044 0.000 2.705 43 G HA2 0.863 4.823 3.960 0.000 0.000 0.299 43 G HA3 0.863 4.823 3.960 0.000 0.000 0.299 43 G C -0.338 174.585 174.900 0.038 0.000 1.315 43 G CA 0.131 45.265 45.100 0.057 0.000 1.045 43 G HN 1.471 nan 8.290 nan 0.000 0.517 44 G N -1.836 107.027 108.800 0.106 0.000 2.550 44 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 44 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 44 G C -1.383 173.629 174.900 0.186 0.000 1.402 44 G CA -0.262 44.910 45.100 0.119 0.000 0.784 44 G HN 0.907 nan 8.290 nan 0.000 0.482 45 S N -0.674 115.145 115.700 0.199 0.000 2.536 45 S HA 0.549 5.019 4.470 0.000 0.000 0.287 45 S C -0.297 174.438 174.600 0.226 0.000 1.101 45 S CA -0.488 57.868 58.200 0.261 0.000 0.950 45 S CB 1.598 64.948 63.200 0.250 0.000 1.056 45 S HN 0.563 nan 8.310 nan 0.000 0.481 46 I N 2.915 123.639 120.570 0.257 0.000 2.436 46 I HA 0.072 4.242 4.170 0.000 0.000 0.289 46 I C 1.029 177.257 176.117 0.185 0.000 1.083 46 I CA -0.113 61.312 61.300 0.208 0.000 1.372 46 I CB 0.728 38.853 38.000 0.207 0.000 1.408 46 I HN 0.471 nan 8.210 nan 0.000 0.516 47 V N 5.998 126.018 119.914 0.177 0.000 2.446 47 V HA -0.078 4.042 4.120 0.000 0.000 0.244 47 V C 0.480 176.654 176.094 0.134 0.000 1.039 47 V CA 1.451 63.836 62.300 0.142 0.000 1.045 47 V CB -0.799 31.108 31.823 0.141 0.000 0.681 47 V HN 1.026 nan 8.190 nan 0.000 0.459 48 N N -1.417 117.388 118.700 0.176 0.000 3.378 48 N HA 0.052 4.792 4.740 0.000 0.000 0.294 48 N C 0.617 176.213 175.510 0.143 0.000 1.544 48 N CA -0.086 53.053 53.050 0.149 0.000 0.872 48 N CB 0.190 38.768 38.487 0.152 0.000 1.670 48 N HN 0.111 nan 8.380 nan 0.000 0.551 49 E N -0.698 119.567 120.200 0.109 0.000 2.267 49 E HA -0.150 4.200 4.350 0.000 0.000 0.197 49 E C 0.338 176.956 176.600 0.029 0.000 0.998 49 E CA 0.991 57.432 56.400 0.068 0.000 0.830 49 E CB -0.099 29.632 29.700 0.052 0.000 0.751 49 E HN 0.409 nan 8.360 nan 0.000 0.491 50 K N -0.644 119.780 120.400 0.039 0.000 2.373 50 K HA 0.135 4.455 4.320 0.000 0.000 0.200 50 K C -0.704 175.653 176.600 -0.405 0.000 1.054 50 K CA 0.091 56.273 56.287 -0.175 0.000 1.065 50 K CB 0.553 32.923 32.500 -0.215 0.000 0.886 50 K HN 0.095 nan 8.250 nan 0.000 0.546 51 W N 1.116 122.423 121.300 0.011 0.000 2.839 51 W HA 0.424 5.085 4.660 0.000 0.000 0.334 51 W C -0.429 176.106 176.519 0.026 0.000 1.064 51 W CA -0.673 56.676 57.345 0.006 0.000 1.236 51 W CB 1.094 30.545 29.460 -0.015 0.000 1.405 51 W HN -0.283 nan 8.180 nan 0.000 0.478 52 I N 3.746 124.475 120.570 0.264 0.000 2.441 52 I HA 0.389 4.559 4.170 0.000 0.000 0.295 52 I C -0.436 175.811 176.117 0.217 0.000 0.994 52 I CA -1.192 60.226 61.300 0.196 0.000 1.144 52 I CB 1.307 39.379 38.000 0.119 0.000 1.314 52 I HN 0.116 nan 8.210 nan 0.000 0.445 53 V N 6.021 126.046 119.914 0.185 0.000 2.435 53 V HA 0.707 4.827 4.120 0.000 0.000 0.290 53 V C -0.035 176.145 176.094 0.144 0.000 1.030 53 V CA 0.254 62.657 62.300 0.172 0.000 0.881 53 V CB 1.834 33.760 31.823 0.171 0.000 0.983 53 V HN 1.024 nan 8.190 nan 0.000 0.445 54 T N 4.454 119.081 114.554 0.121 0.000 2.618 54 T HA 0.756 5.106 4.350 0.000 0.000 0.293 54 T C -0.717 173.997 174.700 0.023 0.000 1.093 54 T CA 0.088 62.229 62.100 0.067 0.000 1.061 54 T CB 1.599 70.490 68.868 0.038 0.000 1.498 54 T HN 1.180 nan 8.240 nan 0.000 0.494 55 A N 0.565 123.352 122.820 -0.054 0.000 2.309 55 A HA 0.724 5.044 4.320 0.000 0.000 0.298 55 A C 1.470 178.915 177.584 -0.232 0.000 1.165 55 A CA 0.228 52.184 52.037 -0.136 0.000 0.821 55 A CB 0.333 19.215 19.000 -0.197 0.000 1.102 55 A HN 1.188 nan 8.150 nan 0.000 0.500 56 A N 1.445 124.058 122.820 -0.346 0.000 1.940 56 A HA -0.195 4.125 4.320 0.000 0.000 0.219 56 A C 1.830 179.126 177.584 -0.479 0.000 1.176 56 A CA 1.910 53.608 52.037 -0.566 0.000 0.631 56 A CB -1.091 17.174 19.000 -1.225 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.446 57 H N -1.746 117.118 119.070 -0.344 0.000 2.518 57 H HA -0.092 4.464 4.556 0.000 0.000 0.289 57 H C 1.823 177.198 175.328 0.079 0.000 1.051 57 H CA 1.385 57.419 56.048 -0.023 0.000 1.280 57 H CB -0.711 29.142 29.762 0.153 0.000 1.380 57 H HN 0.432 nan 8.280 nan 0.000 0.566 58 c N 1.511 119.944 118.600 -0.278 0.000 2.446 58 c HA 0.072 4.642 4.570 0.000 0.000 0.279 58 c C 1.323 175.517 174.090 0.173 0.000 1.366 58 c CA 0.510 56.855 56.329 0.028 0.000 1.763 58 c CB -0.516 42.003 42.510 0.015 0.000 1.929 58 c HN 0.556 nan 8.230 nan 0.000 0.509 59 V N -0.326 119.624 119.914 0.061 0.000 2.419 59 V HA 0.492 4.612 4.120 0.000 0.000 0.287 59 V C 0.234 176.353 176.094 0.042 0.000 1.017 59 V CA -0.468 61.879 62.300 0.078 0.000 0.844 59 V CB -0.037 31.840 31.823 0.090 0.000 1.011 59 V HN 0.411 nan 8.190 nan 0.000 0.429 60 T N 1.639 116.197 114.554 0.007 0.000 2.743 60 T HA 0.121 4.471 4.350 0.000 0.000 0.331 60 T C 1.116 175.817 174.700 0.002 0.000 1.027 60 T CA 0.840 62.937 62.100 -0.005 0.000 1.144 60 T CB 0.185 69.033 68.868 -0.033 0.000 1.089 60 T HN 1.775 nan 8.240 nan 0.000 0.493 61 G N 0.457 109.261 108.800 0.008 0.000 3.839 61 G HA2 0.456 4.416 3.960 0.000 0.000 0.286 61 G HA3 0.456 4.416 3.960 0.000 0.000 0.286 61 G C 0.027 174.934 174.900 0.013 0.000 1.005 61 G CA -0.427 44.687 45.100 0.022 0.000 0.824 61 G HN 0.834 nan 8.290 nan 0.000 0.489 62 V N 0.929 120.840 119.914 -0.005 0.000 2.521 62 V HA 0.162 4.282 4.120 0.000 0.000 0.286 62 V C 1.282 177.376 176.094 0.001 0.000 1.034 62 V CA 0.031 62.327 62.300 -0.006 0.000 1.045 62 V CB 0.979 32.792 31.823 -0.016 0.000 0.974 62 V HN 0.609 nan 8.190 nan 0.000 0.480 63 K N 2.767 123.171 120.400 0.006 0.000 3.003 63 K HA -0.235 4.085 4.320 0.000 0.000 0.257 63 K C 0.062 176.682 176.600 0.033 0.000 0.958 63 K CA 0.537 56.831 56.287 0.011 0.000 0.707 63 K CB -0.907 31.596 32.500 0.005 0.000 1.279 63 K HN 0.696 nan 8.250 nan 0.000 0.479 64 I N 0.451 121.049 120.570 0.047 0.000 2.471 64 I HA 0.052 4.222 4.170 0.000 0.000 0.286 64 I C 0.161 176.311 176.117 0.054 0.000 1.079 64 I CA 0.349 61.704 61.300 0.092 0.000 1.398 64 I CB 0.858 38.927 38.000 0.115 0.000 1.403 64 I HN 0.163 nan 8.210 nan 0.000 0.530 65 T N 5.655 120.241 114.554 0.053 0.000 2.907 65 T HA 0.592 4.942 4.350 0.000 0.000 0.292 65 T C -1.038 173.652 174.700 -0.016 0.000 1.043 65 T CA -0.499 61.606 62.100 0.008 0.000 1.003 65 T CB 1.424 70.289 68.868 -0.005 0.000 1.084 65 T HN 0.336 nan 8.240 nan 0.000 0.483 66 V N 3.984 123.879 119.914 -0.031 0.000 2.555 66 V HA 0.621 4.741 4.120 0.000 0.000 0.302 66 V C -0.509 175.555 176.094 -0.051 0.000 1.038 66 V CA -0.631 61.643 62.300 -0.043 0.000 0.887 66 V CB 1.909 33.718 31.823 -0.024 0.000 0.991 66 V HN 0.760 nan 8.190 nan 0.000 0.434 67 V N 4.184 124.055 119.914 -0.072 0.000 2.378 67 V HA 0.767 4.887 4.120 0.000 0.000 0.288 67 V C 0.393 176.470 176.094 -0.029 0.000 1.016 67 V CA -0.464 61.794 62.300 -0.072 0.000 0.840 67 V CB 1.387 33.130 31.823 -0.133 0.000 0.994 67 V HN 0.995 nan 8.190 nan 0.000 0.431 68 A N 3.246 126.071 122.820 0.008 0.000 2.256 68 A HA 0.773 5.094 4.320 0.000 0.000 0.318 68 A C 1.298 178.916 177.584 0.057 0.000 1.103 68 A CA 0.108 52.179 52.037 0.056 0.000 0.860 68 A CB 0.510 19.548 19.000 0.063 0.000 1.182 68 A HN 2.134 nan 8.150 nan 0.000 0.501 69 G N -0.487 108.373 108.800 0.100 0.000 2.258 69 G HA2 -0.189 3.771 3.960 0.000 0.000 0.274 69 G HA3 -0.189 3.771 3.960 0.000 0.000 0.274 69 G C 0.038 174.995 174.900 0.096 0.000 1.021 69 G CA 0.934 46.098 45.100 0.106 0.000 0.798 69 G HN 1.070 nan 8.290 nan 0.000 0.507 70 E N -0.722 119.568 120.200 0.150 0.000 2.277 70 E HA 0.653 5.003 4.350 0.000 0.000 0.274 70 E C 0.936 177.803 176.600 0.445 0.000 1.022 70 E CA -0.655 55.836 56.400 0.152 0.000 0.853 70 E CB 0.622 30.267 29.700 -0.093 0.000 1.086 70 E HN 0.366 nan 8.360 nan 0.000 0.397 71 H N 2.993 122.226 119.070 0.273 0.000 1.837 71 H HA 0.203 4.759 4.556 0.000 0.000 0.168 71 H C -0.480 175.076 175.328 0.380 0.000 0.966 71 H CA -0.233 56.018 56.048 0.339 0.000 1.037 71 H CB 0.704 30.563 29.762 0.163 0.000 1.008 71 H HN 0.458 nan 8.280 nan 0.000 0.340 72 N N 1.356 120.108 118.700 0.086 0.000 2.446 72 N HA 0.110 4.850 4.740 0.000 0.000 0.265 72 N C 0.378 175.878 175.510 -0.017 0.000 0.975 72 N CA -0.149 52.906 53.050 0.008 0.000 0.928 72 N CB 1.504 39.996 38.487 0.008 0.000 1.160 72 N HN 0.313 nan 8.380 nan 0.000 0.495 73 I N 2.971 123.503 120.570 -0.063 0.000 2.830 73 I HA -0.096 4.074 4.170 0.000 0.000 0.263 73 I C 1.870 177.917 176.117 -0.117 0.000 1.230 73 I CA 0.994 62.182 61.300 -0.188 0.000 1.480 73 I CB 0.149 37.961 38.000 -0.313 0.000 1.095 73 I HN 0.737 nan 8.210 nan 0.000 0.455 74 E N -0.522 119.640 120.200 -0.064 0.000 2.498 74 E HA 0.140 4.490 4.350 0.000 0.000 0.203 74 E C 0.220 176.794 176.600 -0.043 0.000 1.013 74 E CA -0.062 56.309 56.400 -0.049 0.000 0.927 74 E CB 0.289 29.973 29.700 -0.027 0.000 1.012 74 E HN 0.406 nan 8.360 nan 0.000 0.482 75 E N 0.395 120.567 120.200 -0.045 0.000 2.339 75 E HA 0.343 4.693 4.350 0.000 0.000 0.262 75 E C -1.075 175.473 176.600 -0.087 0.000 0.934 75 E CA -1.025 55.346 56.400 -0.049 0.000 0.802 75 E CB 2.135 31.825 29.700 -0.018 0.000 1.275 75 E HN -0.101 nan 8.360 nan 0.000 0.427 76 T N 1.657 116.132 114.554 -0.131 0.000 2.749 76 T HA 0.180 4.530 4.350 0.000 0.000 0.287 76 T C 0.142 174.668 174.700 -0.290 0.000 0.970 76 T CA -0.377 61.571 62.100 -0.252 0.000 0.980 76 T CB 0.985 69.636 68.868 -0.360 0.000 0.924 76 T HN 0.383 nan 8.240 nan 0.000 0.456 77 E N 0.770 120.816 120.200 -0.257 0.000 2.431 77 E HA 0.144 4.494 4.350 0.000 0.000 0.200 77 E C 0.204 176.702 176.600 -0.170 0.000 0.995 77 E CA -0.006 56.290 56.400 -0.173 0.000 0.915 77 E CB 0.033 29.666 29.700 -0.112 0.000 0.930 77 E HN 0.868 nan 8.360 nan 0.000 0.496 78 H N -1.717 117.293 119.070 -0.101 0.000 3.047 78 H HA -0.186 4.370 4.556 0.000 0.000 0.263 78 H C 0.864 176.097 175.328 -0.158 0.000 1.168 78 H CA 1.212 57.196 56.048 -0.107 0.000 1.152 78 H CB -1.941 27.770 29.762 -0.085 0.000 1.278 78 H HN 0.315 nan 8.280 nan 0.000 0.339 79 T N -3.153 111.307 114.554 -0.157 0.000 3.023 79 T HA 0.178 4.528 4.350 0.000 0.000 0.253 79 T C 0.604 175.246 174.700 -0.096 0.000 1.038 79 T CA 0.003 61.964 62.100 -0.231 0.000 0.962 79 T CB 0.550 69.086 68.868 -0.553 0.000 1.018 79 T HN 0.230 nan 8.240 nan 0.000 0.521 80 E N 2.174 122.329 120.200 -0.075 0.000 2.344 80 E HA 0.335 4.685 4.350 0.000 0.000 0.270 80 E C -0.368 176.216 176.600 -0.027 0.000 1.021 80 E CA 0.145 56.516 56.400 -0.048 0.000 0.887 80 E CB 0.540 30.196 29.700 -0.072 0.000 0.997 80 E HN 0.478 nan 8.360 nan 0.000 0.429 81 Q N 2.587 122.379 119.800 -0.013 0.000 2.327 81 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 81 Q C -0.886 175.103 176.000 -0.018 0.000 1.022 81 Q CA -0.612 55.187 55.803 -0.007 0.000 0.773 81 Q CB 1.781 30.525 28.738 0.009 0.000 1.251 81 Q HN 0.244 nan 8.270 nan 0.000 0.457 82 K N 2.449 122.834 120.400 -0.025 0.000 2.156 82 K HA 0.512 4.832 4.320 0.000 0.000 0.271 82 K C -0.437 176.146 176.600 -0.028 0.000 0.995 82 K CA -0.709 55.558 56.287 -0.033 0.000 0.890 82 K CB 1.142 33.619 32.500 -0.038 0.000 1.073 82 K HN 0.222 nan 8.250 nan 0.000 0.454 83 R N 1.613 122.094 120.500 -0.031 0.000 2.771 83 R HA 0.368 4.708 4.340 0.000 0.000 0.274 83 R C -0.638 175.640 176.300 -0.037 0.000 0.987 83 R CA -0.991 55.087 56.100 -0.036 0.000 0.908 83 R CB 1.303 31.577 30.300 -0.043 0.000 1.213 83 R HN 0.667 nan 8.270 nan 0.000 0.468 84 N N 0.227 118.903 118.700 -0.040 0.000 2.515 84 N HA 0.257 4.997 4.740 0.000 0.000 0.279 84 N C -0.524 174.953 175.510 -0.054 0.000 1.164 84 N CA -0.358 52.669 53.050 -0.037 0.000 0.982 84 N CB 1.614 40.081 38.487 -0.033 0.000 1.170 84 N HN 0.121 nan 8.380 nan 0.000 0.474 85 V N 2.632 122.520 119.914 -0.042 0.000 2.370 85 V HA 0.201 4.321 4.120 0.000 0.000 0.279 85 V C 1.492 177.552 176.094 -0.057 0.000 1.029 85 V CA -0.450 61.816 62.300 -0.058 0.000 0.870 85 V CB 0.801 32.611 31.823 -0.022 0.000 0.984 85 V HN 0.633 nan 8.190 nan 0.000 0.451 86 I N 1.749 122.264 120.570 -0.093 0.000 3.941 86 I HA 0.477 4.647 4.170 0.000 0.000 0.321 86 I C 0.846 176.929 176.117 -0.055 0.000 1.284 86 I CA 0.302 61.559 61.300 -0.072 0.000 1.226 86 I CB 0.251 38.199 38.000 -0.087 0.000 1.045 86 I HN 0.491 nan 8.210 nan 0.000 0.420 87 R N 1.344 121.801 120.500 -0.071 0.000 2.535 87 R HA 0.671 5.011 4.340 0.000 0.000 0.274 87 R C -1.804 174.517 176.300 0.034 0.000 1.090 87 R CA -0.493 55.601 56.100 -0.009 0.000 0.930 87 R CB 2.192 32.492 30.300 -0.001 0.000 1.223 87 R HN 0.191 nan 8.270 nan 0.000 0.441 88 I N 5.796 126.416 120.570 0.084 0.000 2.418 88 I HA 0.413 4.583 4.170 0.000 0.000 0.287 88 I C -0.425 175.788 176.117 0.161 0.000 1.008 88 I CA -0.669 60.702 61.300 0.119 0.000 1.104 88 I CB 1.965 40.018 38.000 0.088 0.000 1.264 88 I HN 0.477 nan 8.210 nan 0.000 0.438 89 I N 8.206 128.908 120.570 0.219 0.000 2.464 89 I HA 0.311 4.481 4.170 0.000 0.000 0.277 89 I C -2.354 173.956 176.117 0.321 0.000 1.040 89 I CA -1.898 59.552 61.300 0.251 0.000 1.153 89 I CB 1.167 39.310 38.000 0.238 0.000 1.274 89 I HN 0.218 nan 8.210 nan 0.000 0.469 90 P HA -0.001 nan 4.420 nan 0.000 0.275 90 P C -0.208 177.217 177.300 0.208 0.000 1.228 90 P CA 0.044 63.245 63.100 0.168 0.000 0.786 90 P CB 0.517 32.270 31.700 0.088 0.000 0.927 91 H N 2.787 121.778 119.070 -0.131 0.000 3.064 91 H HA -0.104 4.452 4.556 -0.000 0.000 0.329 91 H C 1.313 176.460 175.328 -0.301 0.000 1.020 91 H CA 0.837 56.534 56.048 -0.585 0.000 1.402 91 H CB 0.578 29.757 29.762 -0.972 0.000 1.379 91 H HN 0.584 nan 8.280 nan 0.000 0.594 92 H N 2.852 121.573 119.070 -0.583 0.000 2.489 92 H HA -0.081 4.475 4.556 0.000 0.000 0.295 92 H C 0.819 176.080 175.328 -0.112 0.000 1.082 92 H CA 1.360 57.260 56.048 -0.247 0.000 1.295 92 H CB 0.188 29.799 29.762 -0.252 0.000 1.380 92 H HN 0.439 nan 8.280 nan 0.000 0.548 93 N N -0.253 118.297 118.700 -0.249 0.000 2.280 93 N HA -0.055 4.685 4.740 0.000 0.000 0.192 93 N C -0.535 174.989 175.510 0.024 0.000 1.109 93 N CA -0.075 52.901 53.050 -0.124 0.000 0.855 93 N CB -0.041 38.176 38.487 -0.449 0.000 0.974 93 N HN 0.404 nan 8.380 nan 0.000 0.482 94 Y N 3.105 123.388 120.300 -0.028 0.000 2.529 94 Y HA 0.230 4.780 4.550 -0.000 0.000 0.342 94 Y C 0.562 176.433 175.900 -0.049 0.000 1.249 94 Y CA -0.975 57.107 58.100 -0.028 0.000 1.810 94 Y CB -1.012 37.417 38.460 -0.052 0.000 1.653 94 Y HN 0.162 nan 8.280 nan 0.000 0.451 95 A N 5.125 127.872 122.820 -0.121 0.000 2.504 95 A HA -0.291 4.029 4.320 0.000 0.000 0.314 95 A C 0.233 177.732 177.584 -0.142 0.000 1.897 95 A CA 0.635 52.614 52.037 -0.095 0.000 2.012 95 A CB -0.673 18.287 19.000 -0.066 0.000 1.160 95 A HN 0.922 nan 8.150 nan 0.000 0.492 96 I N 2.025 122.537 120.570 -0.098 0.000 2.588 96 I HA 0.107 4.277 4.170 0.000 0.000 0.283 96 I C 0.734 176.786 176.117 -0.108 0.000 1.119 96 I CA 0.425 61.658 61.300 -0.112 0.000 1.419 96 I CB 0.084 38.046 38.000 -0.064 0.000 1.394 96 I HN 0.852 nan 8.210 nan 0.000 0.562 97 N N 4.226 122.835 118.700 -0.152 0.000 2.708 97 N HA -0.237 4.503 4.740 0.000 0.000 0.249 97 N C 0.358 175.842 175.510 -0.044 0.000 1.097 97 N CA 0.917 53.912 53.050 -0.092 0.000 0.710 97 N CB -0.962 37.506 38.487 -0.032 0.000 1.032 97 N HN 0.539 nan 8.380 nan 0.000 0.551 98 K N -1.159 119.176 120.400 -0.109 0.000 2.276 98 K HA 0.196 4.516 4.320 0.000 0.000 0.198 98 K C 0.288 176.893 176.600 0.009 0.000 1.052 98 K CA 0.284 56.551 56.287 -0.033 0.000 0.984 98 K CB 0.015 32.470 32.500 -0.076 0.000 0.836 98 K HN 0.318 nan 8.250 nan 0.000 0.490 99 Y N -0.139 119.984 120.300 -0.296 0.000 4.753 99 Y HA -0.337 4.213 4.550 -0.000 0.000 0.232 99 Y C 0.052 175.933 175.900 -0.031 0.000 1.029 99 Y CA 0.526 58.544 58.100 -0.137 0.000 1.996 99 Y CB -2.542 35.688 38.460 -0.383 0.000 1.602 99 Y HN 0.199 nan 8.280 nan 0.000 0.621 100 N N 0.999 119.629 118.700 -0.116 0.000 2.492 100 N HA 0.031 4.771 4.740 0.000 0.000 0.260 100 N C 0.129 175.506 175.510 -0.223 0.000 1.215 100 N CA 0.476 53.311 53.050 -0.359 0.000 0.923 100 N CB 0.172 38.139 38.487 -0.867 0.000 1.092 100 N HN 0.367 nan 8.380 nan 0.000 0.448 101 H N 0.216 119.249 119.070 -0.061 0.000 2.826 101 H HA -0.167 4.389 4.556 -0.000 0.000 0.306 101 H C -0.874 174.330 175.328 -0.207 0.000 1.235 101 H CA 0.408 56.301 56.048 -0.258 0.000 1.150 101 H CB -1.624 27.959 29.762 -0.298 0.000 1.409 101 H HN 0.636 nan 8.280 nan 0.000 0.420 102 D N 1.061 121.441 120.400 -0.032 0.000 2.551 102 D HA 0.466 5.106 4.640 0.000 0.000 0.223 102 D C 0.253 176.442 176.300 -0.185 0.000 1.144 102 D CA 0.030 54.005 54.000 -0.041 0.000 1.025 102 D CB -0.343 40.594 40.800 0.228 0.000 1.085 102 D HN 0.517 nan 8.370 nan 0.000 0.506 103 I N 0.922 121.310 120.570 -0.304 0.000 2.787 103 I HA 0.639 4.809 4.170 0.000 0.000 0.294 103 I C -1.897 174.190 176.117 -0.050 0.000 1.365 103 I CA -0.520 60.666 61.300 -0.190 0.000 1.029 103 I CB 1.656 39.462 38.000 -0.322 0.000 1.313 103 I HN 0.258 nan 8.210 nan 0.000 0.431 104 A N 6.918 129.825 122.820 0.145 0.000 2.606 104 A HA 0.831 5.151 4.320 0.000 0.000 0.293 104 A C -2.199 175.554 177.584 0.281 0.000 1.082 104 A CA -0.553 51.638 52.037 0.256 0.000 0.685 104 A CB 1.783 20.827 19.000 0.072 0.000 1.284 104 A HN 0.601 nan 8.150 nan 0.000 0.408 105 L N 0.992 122.385 121.223 0.283 0.000 2.365 105 L HA 0.637 4.977 4.340 0.000 0.000 0.273 105 L C -1.073 175.996 176.870 0.331 0.000 1.000 105 L CA -0.549 54.450 54.840 0.266 0.000 0.819 105 L CB 1.801 43.912 42.059 0.085 0.000 1.284 105 L HN 0.605 nan 8.230 nan 0.000 0.418 106 L N 2.467 123.876 121.223 0.310 0.000 2.333 106 L HA 0.499 4.839 4.340 0.000 0.000 0.280 106 L C -0.309 176.480 176.870 -0.135 0.000 1.004 106 L CA -0.440 54.470 54.840 0.116 0.000 0.820 106 L CB 2.068 44.163 42.059 0.060 0.000 1.247 106 L HN 0.601 nan 8.230 nan 0.000 0.416 107 E N 3.704 123.617 120.200 -0.478 0.000 2.174 107 E HA 0.476 4.826 4.350 0.000 0.000 0.282 107 E C -1.073 175.226 176.600 -0.502 0.000 0.992 107 E CA -0.632 55.148 56.400 -1.033 0.000 0.803 107 E CB 1.217 30.225 29.700 -1.155 0.000 1.090 107 E HN 0.479 nan 8.360 nan 0.000 0.396 108 L N 3.770 124.721 121.223 -0.454 0.000 2.399 108 L HA 0.146 4.486 4.340 0.000 0.000 0.266 108 L C 1.457 178.203 176.870 -0.207 0.000 1.114 108 L CA -0.724 53.971 54.840 -0.243 0.000 0.804 108 L CB 0.772 42.727 42.059 -0.175 0.000 1.146 108 L HN 0.726 nan 8.230 nan 0.000 0.451 109 D N 0.377 120.698 120.400 -0.131 0.000 2.117 109 D HA -0.135 4.505 4.640 0.000 0.000 0.198 109 D C 0.473 176.722 176.300 -0.085 0.000 0.982 109 D CA 1.069 55.010 54.000 -0.099 0.000 0.828 109 D CB 0.203 40.963 40.800 -0.067 0.000 0.967 109 D HN 0.486 nan 8.370 nan 0.000 0.464 110 E N 0.293 120.447 120.200 -0.076 0.000 2.293 110 E HA 0.391 4.741 4.350 0.000 0.000 0.270 110 E C -2.682 173.885 176.600 -0.055 0.000 0.879 110 E CA -2.769 53.597 56.400 -0.056 0.000 0.756 110 E CB 2.338 32.016 29.700 -0.037 0.000 1.208 110 E HN -0.157 nan 8.360 nan 0.000 0.428 111 P HA -0.011 nan 4.420 nan 0.000 0.266 111 P C -0.287 177.005 177.300 -0.012 0.000 1.195 111 P CA 0.213 63.297 63.100 -0.028 0.000 0.768 111 P CB 0.501 32.195 31.700 -0.010 0.000 0.838 112 L N 2.236 123.459 121.223 -0.001 0.000 2.467 112 L HA 0.134 4.474 4.340 0.000 0.000 0.270 112 L C 0.597 177.481 176.870 0.023 0.000 1.205 112 L CA -0.556 54.293 54.840 0.015 0.000 0.828 112 L CB 0.294 42.372 42.059 0.032 0.000 1.101 112 L HN 0.138 nan 8.230 nan 0.000 0.479 113 V N 4.247 124.178 119.914 0.028 0.000 2.348 113 V HA 0.219 4.339 4.120 0.000 0.000 0.270 113 V C 0.397 176.517 176.094 0.044 0.000 1.037 113 V CA -0.463 61.855 62.300 0.031 0.000 0.872 113 V CB 0.909 32.749 31.823 0.027 0.000 1.002 113 V HN 0.445 nan 8.190 nan 0.000 0.464 114 L N 6.313 127.562 121.223 0.044 0.000 2.416 114 L HA 0.383 4.723 4.340 0.000 0.000 0.272 114 L C 0.339 177.237 176.870 0.046 0.000 1.161 114 L CA 0.216 55.086 54.840 0.050 0.000 0.845 114 L CB 0.383 42.470 42.059 0.047 0.000 1.119 114 L HN 0.948 nan 8.230 nan 0.000 0.464 115 N N -0.551 118.181 118.700 0.053 0.000 3.378 115 N HA 0.142 4.882 4.740 0.000 0.000 0.294 115 N C -0.085 175.430 175.510 0.008 0.000 1.544 115 N CA -0.716 52.362 53.050 0.046 0.000 0.872 115 N CB 0.629 39.169 38.487 0.089 0.000 1.670 115 N HN 0.165 nan 8.380 nan 0.000 0.551 116 S N -1.398 114.266 115.700 -0.060 0.000 2.442 116 S HA -0.039 4.431 4.470 0.000 0.000 0.236 116 S C 0.477 174.849 174.600 -0.380 0.000 1.007 116 S CA 1.071 59.119 58.200 -0.254 0.000 0.965 116 S CB -0.637 62.326 63.200 -0.394 0.000 0.773 116 S HN 0.523 nan 8.310 nan 0.000 0.504 117 Y N -0.288 119.985 120.300 -0.045 0.000 2.458 117 Y HA 0.354 4.904 4.550 0.000 0.000 0.254 117 Y C 0.256 176.137 175.900 -0.032 0.000 1.120 117 Y CA -0.164 57.904 58.100 -0.053 0.000 1.282 117 Y CB 0.736 39.177 38.460 -0.032 0.000 1.109 117 Y HN -0.058 nan 8.280 nan 0.000 0.526 118 V N 0.858 120.844 119.914 0.119 0.000 2.380 118 V HA 0.366 4.486 4.120 0.000 0.000 0.272 118 V C -0.546 175.600 176.094 0.087 0.000 1.011 118 V CA -0.426 61.934 62.300 0.101 0.000 0.826 118 V CB 1.168 33.052 31.823 0.102 0.000 1.040 118 V HN 0.039 nan 8.190 nan 0.000 0.441 119 T N 6.120 120.739 114.554 0.108 0.000 2.952 119 T HA 0.503 4.853 4.350 0.000 0.000 0.305 119 T C -2.878 171.964 174.700 0.236 0.000 1.064 119 T CA -1.347 60.835 62.100 0.137 0.000 1.008 119 T CB 2.798 71.738 68.868 0.121 0.000 1.078 119 T HN 0.237 nan 8.240 nan 0.000 0.459 120 P HA 0.292 nan 4.420 nan 0.000 0.270 120 P C -0.491 176.904 177.300 0.158 0.000 1.223 120 P CA -0.649 62.557 63.100 0.177 0.000 0.785 120 P CB 0.473 32.229 31.700 0.094 0.000 0.923 121 I N 1.794 122.390 120.570 0.044 0.000 2.440 121 I HA 0.145 4.315 4.170 0.000 0.000 0.294 121 I C -0.426 175.550 176.117 -0.235 0.000 0.995 121 I CA -0.482 60.634 61.300 -0.307 0.000 1.306 121 I CB 0.401 38.126 38.000 -0.457 0.000 1.407 121 I HN 0.362 nan 8.210 nan 0.000 0.501 122 C N 7.266 126.325 119.300 -0.401 0.000 2.644 122 C HA 0.371 4.831 4.460 0.000 0.000 0.417 122 C C 0.334 175.295 174.990 -0.048 0.000 1.304 122 C CA -0.472 58.350 59.018 -0.325 0.000 2.035 122 C CB -0.966 26.237 27.740 -0.894 0.000 2.673 122 C HN 0.468 nan 8.230 nan 0.000 0.602 123 I N 2.924 123.561 120.570 0.112 0.000 2.439 123 I HA 0.440 4.610 4.170 0.000 0.000 0.285 123 I C 0.591 176.867 176.117 0.264 0.000 1.021 123 I CA -0.027 61.400 61.300 0.212 0.000 1.091 123 I CB 1.033 39.108 38.000 0.125 0.000 1.242 123 I HN 0.781 nan 8.210 nan 0.000 0.439 124 A N 4.861 127.870 122.820 0.314 0.000 2.267 124 A HA 0.409 4.729 4.320 0.000 0.000 0.271 124 A C -0.175 177.443 177.584 0.057 0.000 1.131 124 A CA -0.429 51.686 52.037 0.130 0.000 0.818 124 A CB 0.301 19.244 19.000 -0.095 0.000 1.118 124 A HN 0.776 nan 8.150 nan 0.000 0.501 125 D N -0.584 119.822 120.400 0.010 0.000 2.398 125 D HA 0.030 4.670 4.640 0.000 0.000 0.247 125 D C 1.048 177.339 176.300 -0.015 0.000 1.227 125 D CA -0.041 53.966 54.000 0.013 0.000 0.980 125 D CB 0.393 41.203 40.800 0.016 0.000 1.106 125 D HN 0.611 nan 8.370 nan 0.000 0.493 126 K N -0.007 120.384 120.400 -0.015 0.000 2.034 126 K HA -0.337 3.983 4.320 0.000 0.000 0.214 126 K C 1.773 178.312 176.600 -0.102 0.000 1.051 126 K CA 2.032 58.292 56.287 -0.044 0.000 0.931 126 K CB -0.211 32.267 32.500 -0.037 0.000 0.715 126 K HN 0.632 nan 8.250 nan 0.000 0.446 127 E N -0.226 119.908 120.200 -0.110 0.000 2.031 127 E HA -0.202 4.148 4.350 0.000 0.000 0.193 127 E C 0.008 176.384 176.600 -0.373 0.000 0.994 127 E CA 0.898 57.175 56.400 -0.205 0.000 0.800 127 E CB -0.208 29.387 29.700 -0.176 0.000 0.752 127 E HN 0.400 nan 8.360 nan 0.000 0.447 128 Y N 0.716 120.770 120.300 -0.411 0.000 2.576 128 Y HA 0.066 4.616 4.550 -0.000 0.000 0.348 128 Y C 0.901 176.221 175.900 -0.967 0.000 1.212 128 Y CA 0.991 58.621 58.100 -0.783 0.000 1.683 128 Y CB -0.243 37.676 38.460 -0.901 0.000 1.484 128 Y HN 0.218 nan 8.280 nan 0.000 0.477 129 I N -0.893 119.386 120.570 -0.485 0.000 4.351 129 I HA -0.519 3.651 4.170 0.000 0.000 0.070 129 I C 1.190 176.870 176.117 -0.727 0.000 0.576 129 I CA 0.818 61.801 61.300 -0.530 0.000 1.120 129 I CB -1.046 36.536 38.000 -0.697 0.000 0.998 129 I HN 0.300 nan 8.210 nan 0.000 0.169 130 F N 0.720 120.159 119.950 -0.852 0.000 2.186 130 F HA -0.087 4.440 4.527 0.000 0.000 0.299 130 F C 2.348 177.804 175.800 -0.574 0.000 1.090 130 F CA 1.724 59.094 58.000 -1.050 0.000 1.307 130 F CB -0.735 37.933 39.000 -0.554 0.000 1.019 130 F HN 0.165 nan 8.300 nan 0.000 0.489 131 L N 0.204 121.307 121.223 -0.200 0.000 2.042 131 L HA -0.260 4.080 4.340 0.000 0.000 0.210 131 L C 2.111 178.863 176.870 -0.197 0.000 1.076 131 L CA 1.785 56.486 54.840 -0.231 0.000 0.749 131 L CB -0.446 41.390 42.059 -0.371 0.000 0.893 131 L HN 0.120 nan 8.230 nan 0.000 0.432 132 K N -0.935 119.355 120.400 -0.182 0.000 2.439 132 K HA -0.112 4.208 4.320 0.000 0.000 0.197 132 K C 1.661 178.355 176.600 0.158 0.000 1.041 132 K CA 0.528 56.782 56.287 -0.056 0.000 0.970 132 K CB -0.010 32.454 32.500 -0.059 0.000 0.773 132 K HN 0.162 nan 8.250 nan 0.000 0.479 133 F N 0.247 120.192 119.950 -0.008 0.000 2.333 133 F HA -0.021 4.505 4.527 -0.000 0.000 0.300 133 F C 1.886 177.673 175.800 -0.022 0.000 1.083 133 F CA 1.247 59.251 58.000 0.006 0.000 1.395 133 F CB -0.890 38.136 39.000 0.044 0.000 1.056 133 F HN 0.271 nan 8.300 nan 0.000 0.529 134 G N -0.467 108.410 108.800 0.128 0.000 2.157 134 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 134 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 134 G C 0.327 175.226 174.900 -0.001 0.000 0.979 134 G CA 0.366 45.477 45.100 0.019 0.000 0.650 134 G HN 0.562 nan 8.290 nan 0.000 0.529 135 S N -0.600 115.128 115.700 0.047 0.000 2.668 135 S HA 0.752 5.222 4.470 0.000 0.000 0.277 135 S C 0.016 174.626 174.600 0.015 0.000 1.170 135 S CA 0.781 58.981 58.200 0.000 0.000 0.994 135 S CB 1.183 64.391 63.200 0.014 0.000 1.051 135 S HN 1.723 nan 8.310 nan 0.000 0.484 136 G N 2.633 111.368 108.800 -0.109 0.000 2.642 136 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 136 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 136 G C -2.217 172.457 174.900 -0.377 0.000 1.341 136 G CA -0.504 44.439 45.100 -0.262 0.000 0.916 136 G HN 0.558 nan 8.290 nan 0.000 0.474 137 Y N -0.495 119.670 120.300 -0.226 0.000 2.377 137 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 137 Y C 0.299 176.144 175.900 -0.091 0.000 1.011 137 Y CA -0.567 57.518 58.100 -0.025 0.000 1.093 137 Y CB 2.464 41.050 38.460 0.211 0.000 1.201 137 Y HN 0.313 nan 8.280 nan 0.000 0.455 138 V N 2.704 122.668 119.914 0.083 0.000 2.815 138 V HA 0.777 4.897 4.120 0.000 0.000 0.314 138 V C -0.717 175.360 176.094 -0.029 0.000 1.064 138 V CA -0.741 61.606 62.300 0.079 0.000 0.952 138 V CB 2.096 34.024 31.823 0.175 0.000 1.020 138 V HN 0.852 nan 8.190 nan 0.000 0.439 139 S N 1.160 116.795 115.700 -0.108 0.000 2.570 139 S HA 1.006 5.476 4.470 0.000 0.000 0.270 139 S C -0.464 174.002 174.600 -0.224 0.000 1.149 139 S CA -0.164 57.857 58.200 -0.298 0.000 0.837 139 S CB 2.131 64.903 63.200 -0.714 0.000 1.124 139 S HN 1.796 nan 8.310 nan 0.000 0.465 140 G N -0.292 108.298 108.800 -0.351 0.000 2.313 140 G HA2 0.377 4.337 3.960 0.000 0.000 0.296 140 G HA3 0.377 4.337 3.960 0.000 0.000 0.296 140 G C -1.498 173.186 174.900 -0.360 0.000 1.356 140 G CA -0.782 44.152 45.100 -0.277 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.552 141 W N 1.317 122.592 121.300 -0.042 0.000 3.067 141 W HA 0.401 5.061 4.660 0.000 0.000 0.417 141 W C 1.044 177.536 176.519 -0.044 0.000 1.029 141 W CA -0.059 57.256 57.345 -0.050 0.000 1.992 141 W CB 0.874 30.302 29.460 -0.053 0.000 1.122 141 W HN 0.820 nan 8.180 nan 0.000 0.681 142 G N 1.185 110.055 108.800 0.116 0.000 2.516 142 G HA2 0.231 4.191 3.960 0.000 0.000 0.276 142 G HA3 0.231 4.191 3.960 0.000 0.000 0.276 142 G C 0.215 175.128 174.900 0.021 0.000 1.390 142 G CA -0.714 44.434 45.100 0.079 0.000 1.050 142 G HN -0.031 nan 8.290 nan 0.000 0.519 143 R N -0.847 119.660 120.500 0.013 0.000 2.570 143 R HA 0.124 4.464 4.340 0.000 0.000 0.277 143 R C 1.276 177.501 176.300 -0.126 0.000 1.039 143 R CA 0.158 56.239 56.100 -0.032 0.000 1.065 143 R CB 0.993 31.301 30.300 0.013 0.000 0.964 143 R HN 0.365 nan 8.270 nan 0.000 0.428 144 V N -0.440 119.287 119.914 -0.312 0.000 3.650 144 V HA 0.246 4.366 4.120 0.000 0.000 0.271 144 V C 0.060 175.652 176.094 -0.838 0.000 1.281 144 V CA 0.485 62.446 62.300 -0.564 0.000 1.120 144 V CB -0.600 30.806 31.823 -0.695 0.000 0.856 144 V HN 0.509 nan 8.190 nan 0.000 0.443 148 K N 2.359 122.493 120.400 -0.443 0.000 3.071 148 K HA -0.155 4.165 4.320 0.000 0.000 0.265 148 K C -0.369 176.191 176.600 -0.066 0.000 1.060 148 K CA 1.104 57.201 56.287 -0.315 0.000 0.767 148 K CB -1.271 30.944 32.500 -0.475 0.000 1.241 148 K HN 0.759 nan 8.250 nan 0.000 0.486 149 G N 0.340 109.174 108.800 0.056 0.000 3.175 149 G HA2 0.544 4.504 3.960 0.000 0.000 0.255 149 G HA3 0.544 4.504 3.960 0.000 0.000 0.255 149 G C -0.603 174.381 174.900 0.140 0.000 1.352 149 G CA -0.700 44.517 45.100 0.196 0.000 1.037 149 G HN 0.357 nan 8.290 nan 0.000 0.556 150 R N -0.869 119.747 120.500 0.193 0.000 2.694 150 R HA 0.437 4.777 4.340 0.000 0.000 0.268 150 R C 0.050 176.354 176.300 0.007 0.000 1.061 150 R CA -0.044 56.113 56.100 0.094 0.000 1.133 150 R CB 0.610 30.988 30.300 0.131 0.000 1.020 150 R HN 0.327 nan 8.270 nan 0.000 0.475 151 S N 0.378 116.091 115.700 0.022 0.000 2.610 151 S HA 0.467 4.937 4.470 0.000 0.000 0.273 151 S C -0.144 174.469 174.600 0.022 0.000 1.274 151 S CA -0.283 57.932 58.200 0.025 0.000 1.023 151 S CB 0.918 64.152 63.200 0.058 0.000 0.962 151 S HN 0.760 nan 8.310 nan 0.000 0.523 152 A N 3.701 126.550 122.820 0.049 0.000 2.371 152 A HA 0.479 4.799 4.320 0.000 0.000 0.257 152 A C 1.009 178.697 177.584 0.173 0.000 1.089 152 A CA -0.452 51.622 52.037 0.062 0.000 0.794 152 A CB 0.065 19.075 19.000 0.017 0.000 1.029 152 A HN 0.964 nan 8.150 nan 0.000 0.488 153 L N 1.851 123.147 121.223 0.122 0.000 2.269 153 L HA 0.080 4.420 4.340 0.000 0.000 0.200 153 L C 0.223 177.216 176.870 0.204 0.000 1.069 153 L CA 0.585 55.502 54.840 0.128 0.000 0.804 153 L CB -0.238 41.849 42.059 0.047 0.000 0.987 153 L HN 0.460 nan 8.230 nan 0.000 0.468 154 V N 1.533 121.496 119.914 0.083 0.000 2.509 154 V HA 0.108 4.229 4.120 0.000 0.000 0.284 154 V C 0.224 176.234 176.094 -0.141 0.000 1.047 154 V CA -0.826 61.446 62.300 -0.047 0.000 0.952 154 V CB 1.774 33.510 31.823 -0.146 0.000 0.988 154 V HN 0.065 nan 8.190 nan 0.000 0.469 155 L N 5.701 126.722 121.223 -0.336 0.000 2.640 155 L HA 0.052 4.392 4.340 0.000 0.000 0.280 155 L C 0.273 176.912 176.870 -0.384 0.000 1.229 155 L CA 1.030 55.370 54.840 -0.835 0.000 0.919 155 L CB 0.043 41.678 42.059 -0.707 0.000 1.168 155 L HN 0.650 nan 8.230 nan 0.000 0.496 156 Q N 4.956 124.518 119.800 -0.397 0.000 2.226 156 Q HA 0.431 4.771 4.340 0.000 0.000 0.256 156 Q C -1.139 174.788 176.000 -0.122 0.000 0.962 156 Q CA -0.368 55.329 55.803 -0.177 0.000 0.887 156 Q CB 2.139 30.768 28.738 -0.181 0.000 1.282 156 Q HN 0.715 nan 8.270 nan 0.000 0.449 157 Y N -0.717 119.493 120.300 -0.150 0.000 2.588 157 Y HA 0.833 5.383 4.550 0.000 0.000 0.343 157 Y C -1.776 174.136 175.900 0.020 0.000 1.065 157 Y CA -1.416 56.602 58.100 -0.137 0.000 1.038 157 Y CB 1.542 39.917 38.460 -0.141 0.000 1.297 157 Y HN 0.477 nan 8.280 nan 0.000 0.467 158 L N 2.501 123.774 121.223 0.083 0.000 2.549 158 L HA 0.512 4.852 4.340 0.000 0.000 0.259 158 L C -1.292 175.561 176.870 -0.029 0.000 0.934 158 L CA -0.751 54.081 54.840 -0.013 0.000 0.865 158 L CB 2.319 44.374 42.059 -0.006 0.000 1.352 158 L HN 0.925 nan 8.230 nan 0.000 0.410 159 R N 3.744 124.123 120.500 -0.201 0.000 2.267 159 R HA 0.698 5.038 4.340 0.000 0.000 0.319 159 R C -1.248 174.961 176.300 -0.153 0.000 1.067 159 R CA -0.378 55.395 56.100 -0.545 0.000 0.936 159 R CB 0.837 30.771 30.300 -0.610 0.000 1.006 159 R HN 0.586 nan 8.270 nan 0.000 0.452 160 V N 2.924 122.710 119.914 -0.213 0.000 2.487 160 V HA 0.581 4.701 4.120 0.000 0.000 0.298 160 V C -2.586 173.338 176.094 -0.285 0.000 1.028 160 V CA -2.951 59.224 62.300 -0.209 0.000 0.860 160 V CB 1.435 33.232 31.823 -0.043 0.000 0.991 160 V HN 0.712 nan 8.190 nan 0.000 0.427 161 P HA 0.258 nan 4.420 nan 0.000 0.271 161 P C -0.347 176.815 177.300 -0.229 0.000 1.216 161 P CA -0.292 62.596 63.100 -0.355 0.000 0.776 161 P CB 0.675 32.068 31.700 -0.511 0.000 0.881 162 L N 4.460 125.596 121.223 -0.145 0.000 2.456 162 L HA 0.140 4.480 4.340 0.000 0.000 0.272 162 L C -0.634 176.146 176.870 -0.150 0.000 1.189 162 L CA 0.323 55.091 54.840 -0.120 0.000 0.846 162 L CB 0.405 42.385 42.059 -0.133 0.000 1.111 162 L HN 0.082 nan 8.230 nan 0.000 0.475 163 V N 4.482 124.307 119.914 -0.147 0.000 2.459 163 V HA 0.253 4.373 4.120 0.000 0.000 0.295 163 V C -0.273 175.739 176.094 -0.137 0.000 1.029 163 V CA -0.875 61.294 62.300 -0.219 0.000 0.874 163 V CB 1.657 33.176 31.823 -0.506 0.000 0.985 163 V HN 0.879 nan 8.190 nan 0.000 0.438 164 D N 2.825 123.167 120.400 -0.097 0.000 2.423 164 D HA 0.075 4.715 4.640 0.000 0.000 0.238 164 D C 1.332 177.597 176.300 -0.058 0.000 1.142 164 D CA 0.032 53.996 54.000 -0.060 0.000 0.884 164 D CB 0.798 41.577 40.800 -0.036 0.000 1.199 164 D HN 0.499 nan 8.370 nan 0.000 0.438 165 R N 2.678 123.159 120.500 -0.032 0.000 2.091 165 R HA -0.215 4.125 4.340 0.000 0.000 0.238 165 R C 1.868 178.159 176.300 -0.016 0.000 1.136 165 R CA 1.643 57.734 56.100 -0.015 0.000 0.959 165 R CB -0.326 29.974 30.300 0.001 0.000 0.856 165 R HN 0.618 nan 8.270 nan 0.000 0.437 166 A N -0.228 122.581 122.820 -0.018 0.000 1.877 166 A HA -0.150 4.170 4.320 0.000 0.000 0.216 166 A C 2.188 179.765 177.584 -0.012 0.000 1.186 166 A CA 2.067 54.096 52.037 -0.013 0.000 0.620 166 A CB -1.021 17.971 19.000 -0.014 0.000 0.822 166 A HN 0.433 nan 8.150 nan 0.000 0.443 167 T N -1.077 113.460 114.554 -0.028 0.000 2.699 167 T HA -0.226 4.124 4.350 0.000 0.000 0.268 167 T C 1.939 176.642 174.700 0.004 0.000 1.036 167 T CA 1.574 63.660 62.100 -0.024 0.000 1.147 167 T CB -0.743 68.085 68.868 -0.068 0.000 0.862 167 T HN 0.624 nan 8.240 nan 0.000 0.446 168 c N 0.878 119.452 118.600 -0.044 0.000 2.476 168 c HA 0.038 4.608 4.570 0.000 0.000 0.278 168 c C 2.490 176.616 174.090 0.060 0.000 1.274 168 c CA 0.236 56.564 56.329 -0.003 0.000 1.713 168 c CB -1.405 41.077 42.510 -0.046 0.000 2.039 168 c HN 0.372 nan 8.230 nan 0.000 0.484 169 L N 1.272 122.516 121.223 0.035 0.000 2.021 169 L HA -0.145 4.195 4.340 0.000 0.000 0.215 169 L C 2.673 179.571 176.870 0.047 0.000 1.074 169 L CA 1.867 56.731 54.840 0.040 0.000 0.760 169 L CB -1.157 40.911 42.059 0.016 0.000 0.889 169 L HN 0.369 nan 8.230 nan 0.000 0.433 170 R N -0.832 119.693 120.500 0.042 0.000 2.237 170 R HA -0.062 4.278 4.340 0.000 0.000 0.219 170 R C 2.241 178.578 176.300 0.062 0.000 1.080 170 R CA 1.077 57.200 56.100 0.039 0.000 0.995 170 R CB -0.266 30.050 30.300 0.028 0.000 0.875 170 R HN 0.557 nan 8.270 nan 0.000 0.462 171 S N -1.010 114.757 115.700 0.111 0.000 2.489 171 S HA -0.027 4.443 4.470 0.000 0.000 0.228 171 S C 0.873 175.530 174.600 0.095 0.000 0.995 171 S CA 0.420 58.703 58.200 0.138 0.000 0.934 171 S CB 0.369 63.744 63.200 0.292 0.000 0.771 171 S HN 0.121 nan 8.310 nan 0.000 0.522 172 T N 0.667 115.278 114.554 0.095 0.000 2.894 172 T HA 0.400 4.750 4.350 0.000 0.000 0.309 172 T C 0.337 175.049 174.700 0.020 0.000 1.208 172 T CA -0.686 61.473 62.100 0.098 0.000 1.016 172 T CB 1.766 70.785 68.868 0.251 0.000 1.192 172 T HN 0.281 nan 8.240 nan 0.000 0.491 173 K N 1.962 122.280 120.400 -0.137 0.000 2.288 173 K HA 0.091 4.412 4.320 0.000 0.000 0.201 173 K C -0.033 176.437 176.600 -0.216 0.000 1.048 173 K CA 0.646 56.788 56.287 -0.242 0.000 0.956 173 K CB -0.195 32.068 32.500 -0.395 0.000 0.746 173 K HN 0.361 nan 8.250 nan 0.000 0.461 174 F N 2.764 122.765 119.950 0.085 0.000 2.410 174 F HA 0.120 4.647 4.527 -0.000 0.000 0.334 174 F C 0.706 176.561 175.800 0.090 0.000 1.134 174 F CA -0.558 57.489 58.000 0.078 0.000 1.227 174 F CB 0.538 39.604 39.000 0.110 0.000 1.194 174 F HN -0.185 nan 8.300 nan 0.000 0.571 175 T N 4.404 119.094 114.554 0.226 0.000 2.853 175 T HA 0.258 4.608 4.350 0.000 0.000 0.298 175 T C 0.044 174.825 174.700 0.136 0.000 0.978 175 T CA -0.096 62.009 62.100 0.007 0.000 1.152 175 T CB -0.094 68.648 68.868 -0.211 0.000 0.914 175 T HN 0.147 nan 8.240 nan 0.000 0.539 176 I N 4.026 124.636 120.570 0.067 0.000 2.355 176 I HA 0.318 4.488 4.170 0.000 0.000 0.288 176 I C -0.090 176.024 176.117 -0.004 0.000 0.999 176 I CA -0.920 60.482 61.300 0.171 0.000 1.163 176 I CB 0.457 38.541 38.000 0.140 0.000 1.316 176 I HN 0.606 nan 8.210 nan 0.000 0.454 177 Y N 4.852 125.230 120.300 0.130 0.000 2.344 177 Y HA 0.128 4.678 4.550 -0.000 0.000 0.330 177 Y C 2.026 177.964 175.900 0.063 0.000 1.330 177 Y CA -0.296 57.845 58.100 0.068 0.000 1.479 177 Y CB 0.545 39.014 38.460 0.016 0.000 1.428 177 Y HN 0.551 nan 8.280 nan 0.000 0.544 178 N N 0.014 118.851 118.700 0.228 0.000 2.512 178 N HA -0.126 4.614 4.740 0.000 0.000 0.183 178 N C -0.222 175.366 175.510 0.130 0.000 1.073 178 N CA 0.946 54.078 53.050 0.137 0.000 0.911 178 N CB -0.448 38.097 38.487 0.097 0.000 0.964 178 N HN 0.670 nan 8.380 nan 0.000 0.447 179 N N -0.433 118.355 118.700 0.147 0.000 2.314 179 N HA 0.203 4.943 4.740 0.000 0.000 0.200 179 N C -0.268 175.366 175.510 0.207 0.000 1.135 179 N CA 0.113 53.251 53.050 0.145 0.000 0.835 179 N CB 0.280 38.808 38.487 0.069 0.000 0.989 179 N HN 0.216 nan 8.380 nan 0.000 0.478 180 M N 0.381 120.105 119.600 0.207 0.000 2.644 180 M HA 0.464 4.944 4.480 0.000 0.000 0.304 180 M C -1.266 175.156 176.300 0.203 0.000 1.215 180 M CA -1.122 54.280 55.300 0.170 0.000 0.871 180 M CB 2.077 34.793 32.600 0.195 0.000 1.740 180 M HN -0.081 nan 8.290 nan 0.000 0.464 181 F N -0.960 119.027 119.950 0.062 0.000 2.650 181 F HA 0.906 5.433 4.527 0.000 0.000 0.320 181 F C -1.451 174.369 175.800 0.033 0.000 1.091 181 F CA -1.252 56.754 58.000 0.010 0.000 0.962 181 F CB 0.925 39.893 39.000 -0.052 0.000 1.363 181 F HN 0.533 nan 8.300 nan 0.000 0.482 182 c N 1.687 120.410 118.600 0.205 0.000 2.493 182 c HA 0.985 5.556 4.570 0.000 0.000 0.326 182 c C -0.162 174.043 174.090 0.190 0.000 1.200 182 c CA -0.465 55.931 56.329 0.112 0.000 1.739 182 c CB 0.656 43.147 42.510 -0.031 0.000 2.300 182 c HN 1.127 nan 8.230 nan 0.000 0.500 183 A N 1.537 124.490 122.820 0.222 0.000 2.465 183 A HA 0.770 5.090 4.320 0.000 0.000 0.292 183 A C -1.285 176.418 177.584 0.198 0.000 1.041 183 A CA -0.307 51.807 52.037 0.129 0.000 0.718 183 A CB 0.455 19.496 19.000 0.069 0.000 1.266 183 A HN 0.645 nan 8.150 nan 0.000 0.403 184 F N 2.363 122.395 119.950 0.137 0.000 2.408 184 F HA 0.388 4.915 4.527 0.000 0.000 0.344 184 F C 1.593 177.462 175.800 0.114 0.000 1.112 184 F CA -0.242 57.776 58.000 0.029 0.000 1.096 184 F CB 1.110 40.112 39.000 0.002 0.000 1.129 184 F HN 0.718 nan 8.300 nan 0.000 0.486 185 H N 1.725 121.017 119.070 0.371 0.000 2.422 185 H HA -0.130 4.426 4.556 0.000 0.000 0.298 185 H C 1.416 176.818 175.328 0.123 0.000 1.098 185 H CA 1.799 58.004 56.048 0.262 0.000 1.315 185 H CB -0.212 29.680 29.762 0.216 0.000 1.382 185 H HN 0.603 nan 8.280 nan 0.000 0.523 186 E N 0.063 120.409 120.200 0.243 0.000 2.418 186 E HA 0.179 4.529 4.350 0.000 0.000 0.197 186 E C 0.965 177.600 176.600 0.059 0.000 1.026 186 E CA 0.552 57.024 56.400 0.120 0.000 0.862 186 E CB -0.002 29.748 29.700 0.084 0.000 0.799 186 E HN 0.471 nan 8.360 nan 0.000 0.518 187 G N 1.688 110.535 108.800 0.078 0.000 3.285 187 G HA2 -0.294 3.666 3.960 0.000 0.000 0.685 187 G HA3 -0.294 3.666 3.960 0.000 0.000 0.685 187 G C -0.741 174.160 174.900 0.002 0.000 0.938 187 G CA -0.351 44.763 45.100 0.023 0.000 0.778 187 G HN 0.272 nan 8.290 nan 0.000 0.515 188 R N 0.491 120.966 120.500 -0.043 0.000 1.225 188 R HA -0.004 4.336 4.340 0.000 0.000 0.408 188 R C -0.373 176.008 176.300 0.134 0.000 1.351 188 R CA 1.594 57.681 56.100 -0.022 0.000 1.350 188 R CB -0.176 29.999 30.300 -0.209 0.000 3.742 188 R HN 1.168 nan 8.270 nan 0.000 0.480 189 D N -0.286 120.177 120.400 0.106 0.000 2.742 189 D HA 0.188 4.828 4.640 0.000 0.000 0.262 189 D C -0.894 175.462 176.300 0.093 0.000 1.240 189 D CA 0.225 54.303 54.000 0.130 0.000 0.752 189 D CB 1.231 42.085 40.800 0.090 0.000 1.290 189 D HN 0.380 nan 8.370 nan 0.000 0.420 190 S N -0.110 115.657 115.700 0.113 0.000 2.600 190 S HA 0.644 5.114 4.470 0.000 0.000 0.265 190 S C 0.235 174.856 174.600 0.034 0.000 1.325 190 S CA -0.385 57.858 58.200 0.072 0.000 1.002 190 S CB 1.217 64.468 63.200 0.084 0.000 0.921 190 S HN 0.657 nan 8.310 nan 0.000 0.554 191 c N 0.086 118.704 118.600 0.031 0.000 3.335 191 c HA 0.511 5.081 4.570 0.000 0.000 0.356 191 c C -0.567 173.559 174.090 0.059 0.000 1.570 191 c CA -0.578 55.778 56.329 0.045 0.000 1.271 191 c CB 1.366 43.905 42.510 0.050 0.000 1.873 191 c HN 1.080 nan 8.230 nan 0.000 0.439 192 Q N 0.393 120.238 119.800 0.076 0.000 2.315 192 Q HA 0.397 4.737 4.340 0.000 0.000 0.289 192 Q C 1.102 177.163 176.000 0.102 0.000 1.044 192 Q CA 1.787 57.650 55.803 0.099 0.000 0.920 192 Q CB 0.389 29.183 28.738 0.093 0.000 1.214 192 Q HN 1.504 nan 8.270 nan 0.000 0.392 193 G N 3.640 112.520 108.800 0.133 0.000 2.258 193 G HA2 -0.238 3.722 3.960 0.000 0.000 0.233 193 G HA3 -0.238 3.722 3.960 0.000 0.000 0.233 193 G C 0.438 175.406 174.900 0.113 0.000 1.006 193 G CA 0.266 45.443 45.100 0.128 0.000 0.620 193 G HN 0.753 nan 8.290 nan 0.000 0.511 194 D N 1.192 121.650 120.400 0.097 0.000 2.347 194 D HA 0.186 4.826 4.640 0.000 0.000 0.213 194 D C 1.429 177.782 176.300 0.088 0.000 0.985 194 D CA 0.789 54.839 54.000 0.083 0.000 0.879 194 D CB 0.053 40.888 40.800 0.059 0.000 0.919 194 D HN 0.386 nan 8.370 nan 0.000 0.526 195 S N -0.714 115.051 115.700 0.109 0.000 2.558 195 S HA 0.301 4.771 4.470 0.000 0.000 0.288 195 S C 1.574 176.199 174.600 0.042 0.000 1.318 195 S CA 0.767 59.037 58.200 0.116 0.000 1.056 195 S CB 1.066 64.410 63.200 0.240 0.000 0.853 195 S HN 0.464 nan 8.310 nan 0.000 0.505 196 G N 1.928 110.748 108.800 0.034 0.000 2.268 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.240 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.240 196 G C 0.459 175.410 174.900 0.085 0.000 1.010 196 G CA 0.014 45.127 45.100 0.021 0.000 0.618 196 G HN 1.125 nan 8.290 nan 0.000 0.516 197 G N 0.896 109.762 108.800 0.110 0.000 2.651 197 G HA2 0.583 4.543 3.960 0.000 0.000 0.260 197 G HA3 0.583 4.543 3.960 0.000 0.000 0.260 197 G C -2.150 172.870 174.900 0.200 0.000 1.216 197 G CA -0.265 44.923 45.100 0.147 0.000 0.913 197 G HN 0.345 nan 8.290 nan 0.000 0.535 198 P HA 0.133 nan 4.420 nan 0.000 0.285 198 P C -0.830 176.647 177.300 0.295 0.000 1.259 198 P CA -0.194 63.067 63.100 0.269 0.000 0.794 198 P CB 1.053 32.944 31.700 0.318 0.000 0.940 199 H N 3.465 122.672 119.070 0.229 0.000 2.556 199 H HA 0.432 4.988 4.556 -0.000 0.000 0.310 199 H C -0.912 174.523 175.328 0.178 0.000 1.057 199 H CA -0.526 55.635 56.048 0.188 0.000 1.264 199 H CB 0.899 30.756 29.762 0.158 0.000 1.404 199 H HN 0.230 nan 8.280 nan 0.000 0.462 200 V N 2.743 122.651 119.914 -0.010 0.000 2.962 200 V HA 0.594 4.714 4.120 0.000 0.000 0.313 200 V C -0.423 175.708 176.094 0.061 0.000 1.099 200 V CA -0.753 61.592 62.300 0.075 0.000 0.971 200 V CB 2.021 33.862 31.823 0.031 0.000 1.028 200 V HN 0.722 nan 8.190 nan 0.000 0.430 201 T N 2.766 117.385 114.554 0.109 0.000 2.812 201 T HA 0.446 4.796 4.350 0.000 0.000 0.282 201 T C -0.599 174.149 174.700 0.081 0.000 0.990 201 T CA -0.154 62.018 62.100 0.120 0.000 0.960 201 T CB 1.255 70.193 68.868 0.117 0.000 0.948 201 T HN 0.997 nan 8.240 nan 0.000 0.438 202 E N 2.698 122.952 120.200 0.091 0.000 2.200 202 E HA 0.480 4.830 4.350 0.000 0.000 0.283 202 E C -1.200 175.411 176.600 0.018 0.000 1.015 202 E CA -0.545 55.873 56.400 0.029 0.000 0.819 202 E CB 0.677 30.382 29.700 0.008 0.000 1.081 202 E HN 0.291 nan 8.360 nan 0.000 0.397 203 V N 5.949 125.855 119.914 -0.013 0.000 2.380 203 V HA 0.122 4.242 4.120 0.000 0.000 0.286 203 V C -0.748 175.350 176.094 0.007 0.000 1.015 203 V CA -0.685 61.584 62.300 -0.052 0.000 0.834 203 V CB 1.310 32.922 31.823 -0.351 0.000 1.009 203 V HN 0.878 nan 8.190 nan 0.000 0.428 204 E N 3.488 123.692 120.200 0.006 0.000 2.297 204 E HA -0.269 4.081 4.350 0.000 0.000 0.228 204 E C 1.265 177.862 176.600 -0.005 0.000 1.213 204 E CA 1.055 57.459 56.400 0.006 0.000 0.712 204 E CB -1.594 28.120 29.700 0.022 0.000 1.202 204 E HN 1.613 nan 8.360 nan 0.000 0.376 205 G N -0.905 107.883 108.800 -0.020 0.000 2.189 205 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 205 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 205 G C 0.350 175.216 174.900 -0.056 0.000 0.975 205 G CA 0.810 45.886 45.100 -0.040 0.000 0.644 205 G HN 0.433 nan 8.290 nan 0.000 0.537 206 T N 1.456 115.975 114.554 -0.059 0.000 2.770 206 T HA 0.595 4.945 4.350 0.000 0.000 0.283 206 T C 0.139 174.695 174.700 -0.241 0.000 0.988 206 T CA 0.028 62.033 62.100 -0.158 0.000 0.957 206 T CB 1.659 70.443 68.868 -0.141 0.000 0.930 206 T HN 0.229 nan 8.240 nan 0.000 0.443 207 S N 2.978 118.451 115.700 -0.379 0.000 2.513 207 S HA 0.602 5.072 4.470 0.000 0.000 0.276 207 S C -0.640 173.557 174.600 -0.672 0.000 1.254 207 S CA -0.528 57.413 58.200 -0.432 0.000 1.053 207 S CB 0.126 62.978 63.200 -0.581 0.000 0.958 207 S HN 0.480 nan 8.310 nan 0.000 0.491 208 F N 1.510 121.322 119.950 -0.231 0.000 2.546 208 F HA 0.477 5.005 4.527 0.000 0.000 0.320 208 F C -0.138 175.624 175.800 -0.063 0.000 1.076 208 F CA -1.107 56.831 58.000 -0.104 0.000 0.928 208 F CB 1.109 40.172 39.000 0.105 0.000 1.189 208 F HN 0.307 nan 8.300 nan 0.000 0.465 209 L N 2.358 123.668 121.223 0.144 0.000 2.315 209 L HA 0.321 4.661 4.340 0.000 0.000 0.283 209 L C 0.818 177.829 176.870 0.236 0.000 1.089 209 L CA 0.526 55.450 54.840 0.140 0.000 0.833 209 L CB 0.427 42.550 42.059 0.105 0.000 1.170 209 L HN 0.835 nan 8.230 nan 0.000 0.442 210 T N 0.624 115.351 114.554 0.289 0.000 2.959 210 T HA 0.572 4.922 4.350 0.000 0.000 0.254 210 T C 0.584 175.480 174.700 0.327 0.000 1.003 210 T CA 0.199 62.462 62.100 0.271 0.000 0.950 210 T CB 0.369 69.393 68.868 0.259 0.000 1.090 210 T HN 0.709 nan 8.240 nan 0.000 0.503 211 G N 0.817 109.877 108.800 0.432 0.000 2.660 211 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 211 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 211 G C -1.954 173.165 174.900 0.365 0.000 1.432 211 G CA -0.883 44.481 45.100 0.439 0.000 0.807 211 G HN 0.164 nan 8.290 nan 0.000 0.485 212 I N 1.105 121.846 120.570 0.284 0.000 2.378 212 I HA 0.357 4.527 4.170 0.000 0.000 0.291 212 I C 0.368 176.624 176.117 0.231 0.000 0.992 212 I CA -0.822 60.619 61.300 0.235 0.000 1.154 212 I CB 1.441 39.527 38.000 0.142 0.000 1.315 212 I HN 0.380 nan 8.210 nan 0.000 0.448 213 I N 4.548 125.265 120.570 0.246 0.000 2.742 213 I HA -0.100 4.070 4.170 0.000 0.000 0.287 213 I C 1.316 177.428 176.117 -0.009 0.000 1.186 213 I CA 0.812 62.141 61.300 0.047 0.000 1.417 213 I CB 0.507 38.571 38.000 0.108 0.000 1.377 213 I HN 0.734 nan 8.210 nan 0.000 0.556 214 S N 7.480 123.089 115.700 -0.151 0.000 3.200 214 S HA 0.316 4.786 4.470 0.000 0.000 0.209 214 S C -0.335 174.398 174.600 0.223 0.000 0.869 214 S CA -0.315 57.976 58.200 0.151 0.000 0.820 214 S CB 0.499 63.828 63.200 0.215 0.000 0.834 214 S HN 0.744 nan 8.310 nan 0.000 0.622 215 W N -0.001 121.166 121.300 -0.222 0.000 2.940 215 W HA 0.659 5.319 4.660 -0.000 0.000 0.394 215 W C -0.329 176.034 176.519 -0.260 0.000 1.155 215 W CA -0.435 56.737 57.345 -0.290 0.000 1.165 215 W CB 0.301 29.462 29.460 -0.499 0.000 1.492 215 W HN 0.668 nan 8.180 nan 0.000 0.593 216 G N 0.064 108.871 108.800 0.011 0.000 2.320 216 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 216 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 216 G C -1.886 173.072 174.900 0.096 0.000 1.306 216 G CA -0.914 44.112 45.100 -0.123 0.000 0.836 216 G HN 0.527 nan 8.290 nan 0.000 0.517 220 c N 4.126 122.692 118.600 -0.056 0.000 3.963 220 c HA 0.390 4.960 4.570 0.000 0.000 0.580 220 c C 0.648 174.736 174.090 -0.003 0.000 1.103 220 c CA 0.190 56.536 56.329 0.028 0.000 1.124 220 c CB -2.362 40.224 42.510 0.128 0.000 1.374 220 c HN 0.643 nan 8.230 nan 0.000 0.645 221 M N 0.539 120.084 119.600 -0.091 0.000 2.413 221 M HA 0.070 4.550 4.480 0.000 0.000 0.234 221 M C -0.968 175.260 176.300 -0.120 0.000 0.855 221 M CA -0.315 54.921 55.300 -0.108 0.000 0.832 221 M CB 0.351 32.864 32.600 -0.145 0.000 1.960 221 M HN 0.325 nan 8.290 nan 0.000 0.577 222 K N 2.873 123.221 120.400 -0.086 0.000 2.511 222 K HA 0.388 4.708 4.320 0.000 0.000 0.280 222 K C 1.035 177.558 176.600 -0.128 0.000 1.008 222 K CA 2.287 58.524 56.287 -0.083 0.000 1.050 222 K CB 0.234 32.714 32.500 -0.033 0.000 0.889 222 K HN 1.072 nan 8.250 nan 0.000 0.484 223 G N 2.697 111.379 108.800 -0.197 0.000 2.179 223 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 223 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 223 G C -0.332 174.349 174.900 -0.366 0.000 0.977 223 G CA 0.249 45.222 45.100 -0.213 0.000 0.641 223 G HN 0.529 nan 8.290 nan 0.000 0.533 224 K N -0.405 119.708 120.400 -0.479 0.000 2.208 224 K HA 0.763 5.084 4.320 0.000 0.000 0.247 224 K C -0.893 175.314 176.600 -0.655 0.000 0.953 224 K CA -0.622 55.427 56.287 -0.397 0.000 0.837 224 K CB 1.713 34.105 32.500 -0.180 0.000 1.131 224 K HN 0.196 nan 8.250 nan 0.000 0.431 225 Y N -1.363 118.925 120.300 -0.020 0.000 2.605 225 Y HA 0.433 4.984 4.550 0.000 0.000 0.343 225 Y C 0.851 176.679 175.900 -0.120 0.000 1.036 225 Y CA -1.031 57.054 58.100 -0.025 0.000 1.065 225 Y CB 1.711 40.169 38.460 -0.004 0.000 1.288 225 Y HN 0.702 nan 8.280 nan 0.000 0.481 226 G N 1.125 109.986 108.800 0.102 0.000 2.467 226 G HA2 0.504 4.464 3.960 0.000 0.000 0.257 226 G HA3 0.504 4.464 3.960 0.000 0.000 0.257 226 G C -1.057 173.618 174.900 -0.376 0.000 1.227 226 G CA -0.239 44.755 45.100 -0.178 0.000 0.835 226 G HN 0.392 nan 8.290 nan 0.000 0.556 227 I N 0.559 120.627 120.570 -0.837 0.000 2.441 227 I HA 0.430 4.600 4.170 0.000 0.000 0.295 227 I C -0.938 174.572 176.117 -1.011 0.000 0.994 227 I CA -0.619 60.130 61.300 -0.918 0.000 1.144 227 I CB 1.820 38.886 38.000 -1.557 0.000 1.314 227 I HN 0.374 nan 8.210 nan 0.000 0.445 228 Y N 2.180 122.072 120.300 -0.681 0.000 2.477 228 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 228 Y C 0.267 175.859 175.900 -0.513 0.000 0.981 228 Y CA -1.025 56.639 58.100 -0.727 0.000 1.033 228 Y CB 2.001 39.586 38.460 -1.459 0.000 1.245 228 Y HN 0.402 nan 8.280 nan 0.000 0.455 229 T N 2.940 117.458 114.554 -0.060 0.000 2.851 229 T HA 0.098 4.448 4.350 0.000 0.000 0.298 229 T C -0.044 174.780 174.700 0.206 0.000 0.977 229 T CA -0.581 61.566 62.100 0.077 0.000 1.126 229 T CB 0.214 69.117 68.868 0.059 0.000 0.916 229 T HN 0.362 nan 8.240 nan 0.000 0.529 230 K N 3.778 124.375 120.400 0.328 0.000 2.262 230 K HA 0.198 4.518 4.320 0.000 0.000 0.288 230 K C 0.929 177.762 176.600 0.389 0.000 1.090 230 K CA -0.308 56.238 56.287 0.430 0.000 0.918 230 K CB 0.117 32.823 32.500 0.344 0.000 1.139 230 K HN 0.369 nan 8.250 nan 0.000 0.462 231 V N 2.739 122.866 119.914 0.355 0.000 2.515 231 V HA -0.258 3.862 4.120 0.000 0.000 0.250 231 V C 2.183 178.430 176.094 0.256 0.000 1.058 231 V CA 2.070 64.579 62.300 0.347 0.000 1.064 231 V CB -0.350 31.644 31.823 0.284 0.000 0.675 231 V HN 0.914 nan 8.190 nan 0.000 0.461 232 S N 1.087 116.870 115.700 0.138 0.000 2.392 232 S HA -0.286 4.184 4.470 0.000 0.000 0.232 232 S C 1.937 176.524 174.600 -0.022 0.000 1.041 232 S CA 1.360 59.581 58.200 0.036 0.000 1.026 232 S CB -0.563 62.617 63.200 -0.033 0.000 0.845 232 S HN 0.597 nan 8.310 nan 0.000 0.465 233 R N -0.126 120.304 120.500 -0.117 0.000 2.285 233 R HA 0.041 4.381 4.340 0.000 0.000 0.213 233 R C 0.709 176.645 176.300 -0.606 0.000 1.068 233 R CA 0.981 56.832 56.100 -0.415 0.000 1.004 233 R CB -0.392 29.513 30.300 -0.657 0.000 0.873 233 R HN 0.630 nan 8.270 nan 0.000 0.467 234 Y N -1.711 118.655 120.300 0.109 0.000 2.527 234 Y HA 0.135 4.685 4.550 0.000 0.000 0.247 234 Y C 1.962 178.038 175.900 0.294 0.000 1.138 234 Y CA -0.485 57.734 58.100 0.199 0.000 1.228 234 Y CB 0.185 38.748 38.460 0.171 0.000 1.252 234 Y HN -0.290 nan 8.280 nan 0.000 0.531 235 V N 0.903 120.981 119.914 0.273 0.000 2.332 235 V HA -0.360 3.760 4.120 0.000 0.000 0.248 235 V C 1.689 177.889 176.094 0.177 0.000 1.055 235 V CA 2.491 64.913 62.300 0.203 0.000 1.038 235 V CB -0.439 31.458 31.823 0.123 0.000 0.651 235 V HN 0.559 nan 8.190 nan 0.000 0.450 236 N N -1.655 117.148 118.700 0.172 0.000 2.142 236 N HA -0.244 4.496 4.740 0.000 0.000 0.186 236 N C 1.708 177.330 175.510 0.187 0.000 1.023 236 N CA 1.525 54.660 53.050 0.142 0.000 0.852 236 N CB -0.251 38.309 38.487 0.121 0.000 0.998 236 N HN 0.674 nan 8.380 nan 0.000 0.424 237 W N 2.371 123.733 121.300 0.103 0.000 2.358 237 W HA -0.034 4.626 4.660 -0.000 0.000 0.303 237 W C 1.739 178.289 176.519 0.051 0.000 1.208 237 W CA 1.017 58.434 57.345 0.121 0.000 1.274 237 W CB -0.274 29.348 29.460 0.271 0.000 1.138 237 W HN -0.054 nan 8.180 nan 0.000 0.515 238 I N 0.621 121.231 120.570 0.067 0.000 2.163 238 I HA -0.304 3.866 4.170 0.000 0.000 0.240 238 I C 2.337 178.289 176.117 -0.274 0.000 1.081 238 I CA 1.543 62.714 61.300 -0.215 0.000 1.353 238 I CB -0.692 37.327 38.000 0.032 0.000 1.054 238 I HN -0.176 nan 8.210 nan 0.000 0.407 239 K N 0.840 121.172 120.400 -0.114 0.000 2.044 239 K HA -0.255 4.065 4.320 0.000 0.000 0.210 239 K C 2.014 178.506 176.600 -0.180 0.000 1.049 239 K CA 1.587 57.804 56.287 -0.117 0.000 0.927 239 K CB -0.293 32.187 32.500 -0.034 0.000 0.713 239 K HN 0.316 nan 8.250 nan 0.000 0.443 240 E N 0.255 120.353 120.200 -0.171 0.000 2.077 240 E HA -0.222 4.128 4.350 0.000 0.000 0.193 240 E C 1.197 177.611 176.600 -0.310 0.000 0.989 240 E CA 1.160 57.451 56.400 -0.182 0.000 0.800 240 E CB 0.194 29.831 29.700 -0.105 0.000 0.746 240 E HN 0.054 nan 8.360 nan 0.000 0.452 241 K N -0.162 119.927 120.400 -0.518 0.000 2.305 241 K HA -0.009 4.312 4.320 0.000 0.000 0.199 241 K C 1.858 177.879 176.600 -0.964 0.000 1.047 241 K CA 1.308 57.184 56.287 -0.686 0.000 0.976 241 K CB 0.193 32.136 32.500 -0.928 0.000 0.765 241 K HN 0.254 nan 8.250 nan 0.000 0.474 242 T N -1.511 112.477 114.554 -0.942 0.000 3.186 242 T HA 0.227 4.577 4.350 0.000 0.000 0.257 242 T C 0.338 174.723 174.700 -0.526 0.000 1.029 242 T CA -0.468 60.871 62.100 -1.269 0.000 0.916 242 T CB 0.030 68.355 68.868 -0.905 0.000 1.041 242 T HN -0.106 nan 8.240 nan 0.000 0.562 243 K N 1.655 121.875 120.400 -0.300 0.000 2.448 243 K HA 0.295 4.615 4.320 0.000 0.000 0.278 243 K C -0.166 176.450 176.600 0.026 0.000 1.009 243 K CA -0.043 56.185 56.287 -0.099 0.000 0.995 243 K CB 0.532 32.986 32.500 -0.076 0.000 0.917 243 K HN 0.353 nan 8.250 nan 0.000 0.481 244 L N 2.571 123.830 121.223 0.060 0.000 2.334 244 L HA 0.334 4.674 4.340 0.000 0.000 0.277 244 L C 0.440 177.347 176.870 0.061 0.000 1.075 244 L CA -0.507 54.393 54.840 0.100 0.000 0.804 244 L CB 1.360 43.476 42.059 0.095 0.000 1.174 244 L HN 0.777 nan 8.230 nan 0.000 0.438 245 T N 0.000 114.592 114.554 0.064 0.000 3.816 245 T HA 0.000 4.350 4.350 0.000 0.000 0.228 245 T CA 0.000 62.125 62.100 0.042 0.000 1.349 245 T CB 0.000 68.890 68.868 0.036 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658