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 2wpi_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNYN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH 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 0.000 176.020 176.094 -0.123 0.000 1.182 16 V CA 0.000 62.253 62.300 -0.079 0.000 1.235 16 V CB 0.000 31.760 31.823 -0.104 0.000 1.184 17 V N 3.496 123.351 119.914 -0.099 0.000 2.407 17 V HA 0.720 4.852 4.120 0.020 0.000 0.278 17 V C 1.268 177.276 176.094 -0.144 0.000 1.037 17 V CA 0.910 63.123 62.300 -0.144 0.000 0.900 17 V CB 1.044 32.828 31.823 -0.065 0.000 0.983 17 V HN 1.606 nan 8.190 nan 0.000 0.459 18 G N 3.619 112.303 108.800 -0.193 0.000 2.143 18 G HA2 -0.156 3.815 3.960 0.020 0.000 0.248 18 G HA3 -0.156 3.815 3.960 0.020 0.000 0.248 18 G C 0.493 175.281 174.900 -0.187 0.000 0.991 18 G CA 0.221 45.217 45.100 -0.173 0.000 0.689 18 G HN 1.270 nan 8.290 nan 0.000 0.522 19 G N -0.593 108.088 108.800 -0.199 0.000 2.641 19 G HA2 0.776 4.748 3.960 0.020 0.000 0.239 19 G HA3 0.776 4.748 3.960 0.020 0.000 0.239 19 G C -0.035 174.711 174.900 -0.257 0.000 1.402 19 G CA 0.164 45.117 45.100 -0.245 0.000 1.046 19 G HN 0.968 nan 8.290 nan 0.000 0.565 20 E N -0.674 119.320 120.200 -0.344 0.000 2.446 20 E HA 0.309 4.671 4.350 0.020 0.000 0.276 20 E C -1.649 174.893 176.600 -0.098 0.000 0.969 20 E CA -0.913 55.356 56.400 -0.217 0.000 0.800 20 E CB 1.393 30.968 29.700 -0.209 0.000 1.341 20 E HN 0.241 nan 8.360 nan 0.000 0.460 21 D N 0.588 121.006 120.400 0.031 0.000 2.423 21 D HA 0.307 4.959 4.640 0.020 0.000 0.238 21 D C -0.142 176.369 176.300 0.353 0.000 1.142 21 D CA 0.187 54.264 54.000 0.128 0.000 0.884 21 D CB 1.032 41.899 40.800 0.113 0.000 1.199 21 D HN 0.572 nan 8.370 nan 0.000 0.438 22 A N 2.327 125.371 122.820 0.373 0.000 2.257 22 A HA 0.408 4.740 4.320 0.020 0.000 0.289 22 A C 0.312 178.078 177.584 0.304 0.000 1.095 22 A CA -0.490 51.790 52.037 0.404 0.000 0.836 22 A CB 0.641 19.869 19.000 0.380 0.000 1.111 22 A HN 0.446 nan 8.150 nan 0.000 0.497 23 K N 0.454 120.912 120.400 0.098 0.000 2.118 23 K HA 0.453 4.785 4.320 0.020 0.000 0.254 23 K C -2.715 173.773 176.600 -0.185 0.000 0.961 23 K CA -1.738 54.540 56.287 -0.016 0.000 0.876 23 K CB 0.795 33.245 32.500 -0.082 0.000 1.077 23 K HN 0.350 nan 8.250 nan 0.000 0.440 24 P HA -0.065 nan 4.420 nan 0.000 0.264 24 P C 0.449 177.690 177.300 -0.098 0.000 1.183 24 P CA 0.920 63.766 63.100 -0.423 0.000 0.763 24 P CB 0.414 31.922 31.700 -0.321 0.000 0.807 25 G N 2.350 111.155 108.800 0.008 0.000 2.168 25 G HA2 -0.359 3.613 3.960 0.020 0.000 0.263 25 G HA3 -0.359 3.613 3.960 0.020 0.000 0.263 25 G C 1.050 175.724 174.900 -0.376 0.000 0.977 25 G CA 0.510 45.514 45.100 -0.161 0.000 0.659 25 G HN 0.582 nan 8.290 nan 0.000 0.533 26 Q N -1.108 118.442 119.800 -0.417 0.000 2.172 26 Q HA 0.224 4.576 4.340 0.020 0.000 0.200 26 Q C 0.243 175.464 176.000 -1.299 0.000 0.964 26 Q CA 0.797 56.121 55.803 -0.798 0.000 0.855 26 Q CB 0.044 28.280 28.738 -0.838 0.000 0.918 26 Q HN 0.596 nan 8.270 nan 0.000 0.444 27 F N 0.269 119.838 119.950 -0.636 0.000 2.622 27 F HA 0.320 4.859 4.527 0.020 0.000 0.338 27 F C -1.905 173.239 175.800 -1.094 0.000 1.334 27 F CA -1.878 55.456 58.000 -1.111 0.000 1.179 27 F CB 1.583 40.219 39.000 -0.607 0.000 1.471 27 F HN 0.023 nan 8.300 nan 0.000 0.576 28 P HA -0.114 nan 4.420 nan 0.000 0.239 28 P C 0.657 177.822 177.300 -0.226 0.000 1.184 28 P CA 0.971 63.807 63.100 -0.439 0.000 0.760 28 P CB -0.192 31.315 31.700 -0.322 0.000 0.884 29 W N -0.722 120.638 121.300 0.101 0.000 3.077 29 W HA 0.373 5.043 4.660 0.018 0.000 0.266 29 W C 0.719 177.315 176.519 0.128 0.000 1.300 29 W CA -0.501 56.902 57.345 0.097 0.000 1.586 29 W CB -1.353 28.153 29.460 0.077 0.000 1.103 29 W HN -0.144 nan 8.180 nan 0.000 0.652 30 Q N 2.930 122.794 119.800 0.107 0.000 2.313 30 Q HA 0.352 4.704 4.340 0.020 0.000 0.266 30 Q C -0.205 175.943 176.000 0.246 0.000 0.989 30 Q CA -0.183 55.744 55.803 0.206 0.000 0.890 30 Q CB 1.144 29.939 28.738 0.094 0.000 1.200 30 Q HN 0.225 nan 8.270 nan 0.000 0.396 31 V N 1.589 121.658 119.914 0.259 0.000 3.141 31 V HA 0.870 5.002 4.120 0.020 0.000 0.312 31 V C -1.167 175.059 176.094 0.219 0.000 1.157 31 V CA -0.992 61.431 62.300 0.206 0.000 1.041 31 V CB 1.867 33.759 31.823 0.114 0.000 1.071 31 V HN 0.605 nan 8.190 nan 0.000 0.441 32 V N 2.661 122.591 119.914 0.027 0.000 2.715 32 V HA 0.666 4.798 4.120 0.020 0.000 0.310 32 V C -0.698 175.295 176.094 -0.169 0.000 1.054 32 V CA -0.720 61.523 62.300 -0.096 0.000 0.928 32 V CB 1.773 33.313 31.823 -0.471 0.000 1.007 32 V HN 0.901 nan 8.190 nan 0.000 0.437 33 L N 5.832 126.887 121.223 -0.279 0.000 2.317 33 L HA 0.673 5.025 4.340 0.020 0.000 0.281 33 L C -0.467 176.226 176.870 -0.296 0.000 1.024 33 L CA -0.683 53.956 54.840 -0.334 0.000 0.810 33 L CB 1.761 43.479 42.059 -0.570 0.000 1.240 33 L HN 0.594 nan 8.230 nan 0.000 0.427 34 N N 1.262 119.968 118.700 0.010 0.000 2.272 34 N HA 0.771 5.523 4.740 0.020 0.000 0.305 34 N C -0.092 175.631 175.510 0.355 0.000 1.103 34 N CA -0.260 52.904 53.050 0.190 0.000 0.791 34 N CB 2.711 41.226 38.487 0.047 0.000 1.356 34 N HN 0.842 nan 8.380 nan 0.000 0.486 35 G N 0.461 109.452 108.800 0.318 0.000 2.899 35 G HA2 0.194 4.165 3.960 0.020 0.000 0.137 35 G HA3 0.194 4.165 3.960 0.020 0.000 0.137 35 G C -0.669 174.217 174.900 -0.024 0.000 1.198 35 G CA -0.366 44.794 45.100 0.099 0.000 1.126 35 G HN 0.354 nan 8.290 nan 0.000 0.589 39 D N 2.706 123.175 120.400 0.116 0.000 2.302 39 D HA 0.610 5.262 4.640 0.020 0.000 0.248 39 D C 0.764 177.135 176.300 0.118 0.000 1.094 39 D CA 0.950 55.014 54.000 0.106 0.000 0.897 39 D CB 1.464 42.282 40.800 0.029 0.000 1.200 39 D HN 1.511 nan 8.370 nan 0.000 0.429 40 A N 3.186 126.030 122.820 0.040 0.000 2.511 40 A HA -0.237 4.095 4.320 0.020 0.000 0.297 40 A C 0.838 178.440 177.584 0.030 0.000 1.476 40 A CA 1.402 53.406 52.037 -0.055 0.000 0.757 40 A CB -2.328 16.611 19.000 -0.102 0.000 1.072 40 A HN 0.666 nan 8.150 nan 0.000 0.413 41 F N -2.532 117.426 119.950 0.014 0.000 2.743 41 F HA 0.504 5.046 4.527 0.026 0.000 0.297 41 F C 0.779 176.610 175.800 0.050 0.000 1.131 41 F CA -0.108 57.913 58.000 0.035 0.000 1.426 41 F CB -0.221 38.794 39.000 0.026 0.000 1.116 41 F HN 0.379 nan 8.300 nan 0.000 0.583 42 c N -0.333 117.929 118.600 -0.564 0.000 3.295 42 c HA 0.764 5.346 4.570 0.020 0.000 0.341 42 c C 0.574 174.517 174.090 -0.245 0.000 1.418 42 c CA -0.515 55.606 56.329 -0.347 0.000 1.240 42 c CB 1.211 43.451 42.510 -0.450 0.000 1.562 42 c HN 0.617 nan 8.230 nan 0.000 0.457 43 G N -0.543 108.204 108.800 -0.088 0.000 3.016 43 G HA2 0.872 4.844 3.960 0.020 0.000 0.270 43 G HA3 0.872 4.844 3.960 0.020 0.000 0.270 43 G C -0.506 174.403 174.900 0.015 0.000 1.352 43 G CA 0.071 45.185 45.100 0.024 0.000 1.060 43 G HN 1.483 nan 8.290 nan 0.000 0.538 44 G N -1.811 107.044 108.800 0.092 0.000 2.559 44 G HA2 0.543 4.515 3.960 0.020 0.000 0.291 44 G HA3 0.543 4.515 3.960 0.020 0.000 0.291 44 G C -1.443 173.562 174.900 0.175 0.000 1.424 44 G CA -0.229 44.935 45.100 0.107 0.000 0.786 44 G HN 0.910 nan 8.290 nan 0.000 0.485 45 S N -0.308 115.504 115.700 0.187 0.000 2.536 45 S HA 0.548 5.030 4.470 0.020 0.000 0.287 45 S C -0.324 174.405 174.600 0.214 0.000 1.101 45 S CA -0.620 57.727 58.200 0.244 0.000 0.950 45 S CB 1.443 64.778 63.200 0.224 0.000 1.056 45 S HN 0.538 nan 8.310 nan 0.000 0.481 46 I N 3.562 124.280 120.570 0.245 0.000 2.436 46 I HA 0.091 4.272 4.170 0.020 0.000 0.289 46 I C 1.219 177.441 176.117 0.175 0.000 1.083 46 I CA 0.314 61.734 61.300 0.201 0.000 1.372 46 I CB 0.309 38.430 38.000 0.202 0.000 1.408 46 I HN 0.456 nan 8.210 nan 0.000 0.516 47 V N 6.871 126.886 119.914 0.168 0.000 2.426 47 V HA -0.060 4.072 4.120 0.020 0.000 0.242 47 V C 0.706 176.876 176.094 0.128 0.000 1.036 47 V CA 1.385 63.766 62.300 0.135 0.000 1.044 47 V CB -0.405 31.499 31.823 0.135 0.000 0.688 47 V HN 0.968 nan 8.190 nan 0.000 0.462 48 N N -1.659 117.142 118.700 0.168 0.000 3.364 48 N HA 0.145 4.897 4.740 0.020 0.000 0.294 48 N C 0.142 175.737 175.510 0.142 0.000 1.562 48 N CA -0.478 52.659 53.050 0.145 0.000 0.862 48 N CB 0.538 39.111 38.487 0.143 0.000 1.691 48 N HN -0.125 nan 8.380 nan 0.000 0.572 49 E N -0.374 119.892 120.200 0.110 0.000 2.209 49 E HA -0.061 4.300 4.350 0.020 0.000 0.196 49 E C 0.545 177.172 176.600 0.044 0.000 0.993 49 E CA 1.335 57.779 56.400 0.074 0.000 0.819 49 E CB -0.001 29.732 29.700 0.056 0.000 0.745 49 E HN 0.414 nan 8.360 nan 0.000 0.477 50 K N -1.349 119.087 120.400 0.061 0.000 2.373 50 K HA 0.118 4.450 4.320 0.020 0.000 0.200 50 K C -0.563 175.849 176.600 -0.314 0.000 1.054 50 K CA 0.087 56.305 56.287 -0.116 0.000 1.065 50 K CB 0.678 33.095 32.500 -0.138 0.000 0.886 50 K HN 0.072 nan 8.250 nan 0.000 0.546 51 W N 0.872 122.180 121.300 0.014 0.000 2.819 51 W HA 0.508 5.177 4.660 0.016 0.000 0.337 51 W C -0.348 176.188 176.519 0.028 0.000 1.077 51 W CA -0.502 56.849 57.345 0.010 0.000 1.226 51 W CB 1.026 30.479 29.460 -0.012 0.000 1.419 51 W HN -0.257 nan 8.180 nan 0.000 0.502 52 I N 2.695 123.426 120.570 0.268 0.000 2.646 52 I HA 0.498 4.680 4.170 0.020 0.000 0.299 52 I C -0.850 175.396 176.117 0.215 0.000 1.036 52 I CA -1.356 60.061 61.300 0.196 0.000 1.074 52 I CB 1.946 40.018 38.000 0.121 0.000 1.258 52 I HN 0.068 nan 8.210 nan 0.000 0.430 53 V N 5.081 125.104 119.914 0.181 0.000 2.459 53 V HA 0.694 4.826 4.120 0.020 0.000 0.295 53 V C -0.336 175.843 176.094 0.140 0.000 1.029 53 V CA 0.290 62.694 62.300 0.175 0.000 0.874 53 V CB 1.800 33.727 31.823 0.174 0.000 0.985 53 V HN 0.926 nan 8.190 nan 0.000 0.438 54 T N 4.520 119.144 114.554 0.118 0.000 2.618 54 T HA 0.783 5.145 4.350 0.020 0.000 0.286 54 T C -0.592 174.113 174.700 0.009 0.000 1.027 54 T CA 0.083 62.215 62.100 0.054 0.000 1.063 54 T CB 1.592 70.471 68.868 0.018 0.000 1.440 54 T HN 1.276 nan 8.240 nan 0.000 0.505 55 A N 0.405 123.177 122.820 -0.079 0.000 2.309 55 A HA 0.733 5.065 4.320 0.020 0.000 0.298 55 A C 1.387 178.827 177.584 -0.239 0.000 1.165 55 A CA 0.176 52.116 52.037 -0.162 0.000 0.821 55 A CB 0.433 19.278 19.000 -0.259 0.000 1.102 55 A HN 1.167 nan 8.150 nan 0.000 0.500 56 A N 1.207 123.827 122.820 -0.333 0.000 2.019 56 A HA -0.141 4.191 4.320 0.020 0.000 0.219 56 A C 1.720 179.008 177.584 -0.492 0.000 1.164 56 A CA 1.691 53.406 52.037 -0.536 0.000 0.644 56 A CB -0.939 17.411 19.000 -1.083 0.000 0.805 56 A HN 1.077 nan 8.150 nan 0.000 0.449 57 H N -2.212 116.663 119.070 -0.324 0.000 2.559 57 H HA -0.009 4.557 4.556 0.017 0.000 0.273 57 H C 1.501 176.874 175.328 0.075 0.000 1.000 57 H CA 1.180 57.227 56.048 -0.001 0.000 1.195 57 H CB -0.504 29.344 29.762 0.143 0.000 1.368 57 H HN 0.426 nan 8.280 nan 0.000 0.592 58 c N 1.228 119.707 118.600 -0.201 0.000 2.533 58 c HA 0.084 4.666 4.570 0.020 0.000 0.272 58 c C 1.953 176.172 174.090 0.216 0.000 1.371 58 c CA 0.446 56.808 56.329 0.054 0.000 1.758 58 c CB -0.217 42.288 42.510 -0.009 0.000 1.972 58 c HN 0.633 nan 8.230 nan 0.000 0.522 59 V N -1.825 118.148 119.914 0.099 0.000 2.804 59 V HA 0.317 4.448 4.120 0.020 0.000 0.360 59 V C 0.787 176.933 176.094 0.086 0.000 1.282 59 V CA 0.082 62.450 62.300 0.113 0.000 1.274 59 V CB -0.947 30.943 31.823 0.111 0.000 1.415 59 V HN 0.385 nan 8.190 nan 0.000 0.610 60 E N 1.050 121.306 120.200 0.093 0.000 2.338 60 E HA 0.147 4.509 4.350 0.020 0.000 0.197 60 E C 0.727 177.369 176.600 0.070 0.000 1.007 60 E CA 1.096 57.562 56.400 0.110 0.000 0.849 60 E CB 0.529 30.311 29.700 0.136 0.000 0.774 60 E HN 0.859 nan 8.360 nan 0.000 0.506 61 V N 0.896 120.806 119.914 -0.007 0.000 3.386 61 V HA -0.201 3.931 4.120 0.020 0.000 0.486 61 V C -0.692 175.400 176.094 -0.003 0.000 0.682 61 V CA 0.334 62.621 62.300 -0.021 0.000 2.032 61 V CB 0.144 31.928 31.823 -0.065 0.000 2.477 61 V HN 0.330 nan 8.190 nan 0.000 0.503 62 K N 5.709 126.108 120.400 -0.002 0.000 2.270 62 K HA 0.698 5.030 4.320 0.020 0.000 0.276 62 K C -0.435 176.185 176.600 0.034 0.000 1.023 62 K CA -0.369 55.926 56.287 0.013 0.000 0.955 62 K CB 0.763 33.267 32.500 0.006 0.000 0.975 62 K HN 0.660 nan 8.250 nan 0.000 0.471 63 I N 2.518 123.121 120.570 0.055 0.000 2.647 63 I HA 0.232 4.414 4.170 0.020 0.000 0.295 63 I C -0.114 176.042 176.117 0.065 0.000 1.078 63 I CA -0.706 60.657 61.300 0.104 0.000 1.048 63 I CB 2.517 40.601 38.000 0.142 0.000 1.239 63 I HN 0.711 nan 8.210 nan 0.000 0.421 64 T N 3.868 118.464 114.554 0.069 0.000 2.718 64 T HA 0.755 5.117 4.350 0.020 0.000 0.267 64 T C -1.118 173.583 174.700 0.002 0.000 0.957 64 T CA -0.519 61.594 62.100 0.022 0.000 1.025 64 T CB 2.222 71.096 68.868 0.010 0.000 1.355 64 T HN 0.308 nan 8.240 nan 0.000 0.572 65 V N 0.685 120.564 119.914 -0.058 0.000 2.854 65 V HA 0.554 4.686 4.120 0.020 0.000 0.274 65 V C -0.285 175.792 176.094 -0.029 0.000 1.423 65 V CA -1.121 61.140 62.300 -0.065 0.000 0.925 65 V CB 0.925 32.671 31.823 -0.129 0.000 1.116 65 V HN 1.127 nan 8.190 nan 0.000 0.459 70 E N 0.426 120.701 120.200 0.124 0.000 2.301 70 E HA 0.588 4.950 4.350 0.020 0.000 0.275 70 E C 0.676 177.516 176.600 0.401 0.000 1.030 70 E CA -0.572 55.885 56.400 0.096 0.000 0.852 70 E CB 0.759 30.352 29.700 -0.179 0.000 1.060 70 E HN 0.286 nan 8.360 nan 0.000 0.401 71 H N 3.136 122.340 119.070 0.223 0.000 1.955 71 H HA 0.200 4.768 4.556 0.020 0.000 0.196 71 H C -0.454 175.102 175.328 0.380 0.000 0.891 71 H CA -0.225 56.027 56.048 0.340 0.000 1.001 71 H CB 0.758 30.607 29.762 0.146 0.000 1.195 71 H HN 0.453 nan 8.280 nan 0.000 0.384 72 N N 1.954 120.692 118.700 0.063 0.000 2.479 72 N HA 0.094 4.846 4.740 0.020 0.000 0.261 72 N C 1.083 176.555 175.510 -0.063 0.000 0.979 72 N CA -0.234 52.801 53.050 -0.025 0.000 0.930 72 N CB 1.004 39.474 38.487 -0.027 0.000 1.172 72 N HN 0.302 nan 8.380 nan 0.000 0.499 73 I N 2.721 123.218 120.570 -0.121 0.000 2.315 73 I HA -0.255 3.927 4.170 0.020 0.000 0.251 73 I C 1.853 177.890 176.117 -0.133 0.000 1.125 73 I CA 1.451 62.615 61.300 -0.225 0.000 1.392 73 I CB -0.610 37.225 38.000 -0.275 0.000 1.065 73 I HN 0.732 nan 8.210 nan 0.000 0.424 74 E N 0.174 120.328 120.200 -0.078 0.000 2.472 74 E HA 0.082 4.443 4.350 0.020 0.000 0.196 74 E C 0.494 177.060 176.600 -0.057 0.000 1.033 74 E CA -0.027 56.337 56.400 -0.059 0.000 0.886 74 E CB 0.270 29.950 29.700 -0.034 0.000 0.944 74 E HN 0.488 nan 8.360 nan 0.000 0.492 75 E N 0.506 120.670 120.200 -0.061 0.000 2.334 75 E HA 0.355 4.717 4.350 0.020 0.000 0.256 75 E C -0.919 175.618 176.600 -0.105 0.000 0.958 75 E CA -0.998 55.362 56.400 -0.067 0.000 0.821 75 E CB 1.896 31.570 29.700 -0.044 0.000 1.269 75 E HN -0.113 nan 8.360 nan 0.000 0.413 76 T N 1.386 115.849 114.554 -0.151 0.000 2.779 76 T HA 0.215 4.577 4.350 0.020 0.000 0.280 76 T C -0.024 174.471 174.700 -0.341 0.000 0.987 76 T CA -0.477 61.465 62.100 -0.264 0.000 0.966 76 T CB 1.138 69.794 68.868 -0.354 0.000 0.933 76 T HN 0.369 nan 8.240 nan 0.000 0.442 77 E N 0.511 120.530 120.200 -0.301 0.000 2.473 77 E HA 0.118 4.480 4.350 0.020 0.000 0.204 77 E C 0.185 176.641 176.600 -0.240 0.000 0.994 77 E CA -0.151 56.104 56.400 -0.241 0.000 0.945 77 E CB 0.188 29.792 29.700 -0.160 0.000 0.990 77 E HN 0.685 nan 8.360 nan 0.000 0.493 78 H N -1.033 117.975 119.070 -0.104 0.000 3.022 78 H HA -0.135 4.433 4.556 0.020 0.000 0.258 78 H C 0.705 175.948 175.328 -0.142 0.000 1.212 78 H CA 1.521 57.509 56.048 -0.100 0.000 1.126 78 H CB -2.239 27.475 29.762 -0.080 0.000 1.267 78 H HN 0.394 nan 8.280 nan 0.000 0.345 79 T N -3.333 111.145 114.554 -0.128 0.000 3.003 79 T HA 0.249 4.611 4.350 0.020 0.000 0.261 79 T C 0.563 175.213 174.700 -0.084 0.000 1.003 79 T CA -0.142 61.841 62.100 -0.194 0.000 0.917 79 T CB 1.046 69.580 68.868 -0.558 0.000 1.084 79 T HN 0.124 nan 8.240 nan 0.000 0.522 80 E N 2.095 122.255 120.200 -0.067 0.000 2.360 80 E HA 0.385 4.747 4.350 0.020 0.000 0.269 80 E C -0.345 176.244 176.600 -0.018 0.000 1.022 80 E CA 0.161 56.535 56.400 -0.043 0.000 0.887 80 E CB 0.523 30.184 29.700 -0.066 0.000 0.990 80 E HN 0.435 nan 8.360 nan 0.000 0.426 81 Q N 2.334 122.127 119.800 -0.010 0.000 2.320 81 Q HA 0.282 4.634 4.340 0.020 0.000 0.268 81 Q C -1.007 174.985 176.000 -0.014 0.000 1.023 81 Q CA -0.609 55.192 55.803 -0.003 0.000 0.744 81 Q CB 1.730 30.475 28.738 0.012 0.000 1.246 81 Q HN 0.307 nan 8.270 nan 0.000 0.462 82 K N 2.769 123.157 120.400 -0.020 0.000 2.159 82 K HA 0.573 4.905 4.320 0.020 0.000 0.266 82 K C -0.344 176.242 176.600 -0.022 0.000 0.975 82 K CA -0.871 55.400 56.287 -0.026 0.000 0.865 82 K CB 1.420 33.901 32.500 -0.031 0.000 1.087 82 K HN 0.215 nan 8.250 nan 0.000 0.446 83 R N 1.600 122.085 120.500 -0.024 0.000 2.808 83 R HA 0.373 4.724 4.340 0.020 0.000 0.272 83 R C -0.655 175.627 176.300 -0.030 0.000 0.995 83 R CA -0.989 55.094 56.100 -0.029 0.000 0.917 83 R CB 1.418 31.697 30.300 -0.034 0.000 1.217 83 R HN 0.659 nan 8.270 nan 0.000 0.471 84 N N 0.258 118.936 118.700 -0.035 0.000 2.487 84 N HA 0.255 5.007 4.740 0.020 0.000 0.292 84 N C -0.597 174.884 175.510 -0.048 0.000 1.108 84 N CA -0.433 52.598 53.050 -0.031 0.000 0.956 84 N CB 2.012 40.482 38.487 -0.029 0.000 1.176 84 N HN 0.127 nan 8.380 nan 0.000 0.484 85 V N 3.354 123.246 119.914 -0.036 0.000 2.368 85 V HA 0.153 4.284 4.120 0.020 0.000 0.266 85 V C 1.645 177.706 176.094 -0.054 0.000 1.045 85 V CA -0.352 61.916 62.300 -0.052 0.000 0.899 85 V CB 0.350 32.165 31.823 -0.013 0.000 1.006 85 V HN 0.615 nan 8.190 nan 0.000 0.470 86 I N 2.017 122.531 120.570 -0.093 0.000 3.645 86 I HA 0.408 4.590 4.170 0.020 0.000 0.300 86 I C 0.931 177.013 176.117 -0.057 0.000 1.260 86 I CA 0.387 61.644 61.300 -0.071 0.000 1.365 86 I CB 0.163 38.111 38.000 -0.086 0.000 1.077 86 I HN 0.507 nan 8.210 nan 0.000 0.439 87 R N 1.512 121.964 120.500 -0.080 0.000 2.584 87 R HA 0.691 5.043 4.340 0.020 0.000 0.276 87 R C -1.862 174.455 176.300 0.027 0.000 1.046 87 R CA -0.584 55.504 56.100 -0.020 0.000 0.906 87 R CB 2.331 32.618 30.300 -0.022 0.000 1.215 87 R HN 0.181 nan 8.270 nan 0.000 0.449 88 I N 5.673 126.297 120.570 0.090 0.000 2.436 88 I HA 0.410 4.592 4.170 0.020 0.000 0.289 88 I C -0.483 175.744 176.117 0.184 0.000 1.010 88 I CA -0.781 60.599 61.300 0.134 0.000 1.098 88 I CB 2.143 40.207 38.000 0.108 0.000 1.266 88 I HN 0.496 nan 8.210 nan 0.000 0.434 89 I N 8.045 128.763 120.570 0.246 0.000 2.495 89 I HA 0.307 4.489 4.170 0.020 0.000 0.277 89 I C -2.397 173.932 176.117 0.353 0.000 1.045 89 I CA -1.739 59.730 61.300 0.281 0.000 1.135 89 I CB 1.432 39.600 38.000 0.279 0.000 1.241 89 I HN 0.234 nan 8.210 nan 0.000 0.469 90 P HA 0.091 nan 4.420 nan 0.000 0.277 90 P C -0.457 176.984 177.300 0.234 0.000 1.240 90 P CA -0.211 63.019 63.100 0.218 0.000 0.798 90 P CB 0.688 32.477 31.700 0.149 0.000 0.979 91 H N 1.502 120.524 119.070 -0.080 0.000 3.064 91 H HA -0.100 4.468 4.556 0.019 0.000 0.329 91 H C 1.552 176.728 175.328 -0.254 0.000 1.020 91 H CA 0.820 56.572 56.048 -0.494 0.000 1.402 91 H CB 0.292 29.540 29.762 -0.857 0.000 1.379 91 H HN 0.523 nan 8.280 nan 0.000 0.594 92 H N 1.792 120.515 119.070 -0.578 0.000 2.492 92 H HA -0.109 4.457 4.556 0.017 0.000 0.296 92 H C 0.859 176.108 175.328 -0.132 0.000 1.095 92 H CA 1.507 57.401 56.048 -0.257 0.000 1.281 92 H CB 0.068 29.678 29.762 -0.253 0.000 1.374 92 H HN 0.503 nan 8.280 nan 0.000 0.545 93 N N -0.357 118.175 118.700 -0.280 0.000 2.236 93 N HA -0.025 4.727 4.740 0.020 0.000 0.196 93 N C -0.494 175.006 175.510 -0.017 0.000 1.114 93 N CA -0.133 52.816 53.050 -0.167 0.000 0.859 93 N CB 0.035 38.191 38.487 -0.553 0.000 0.982 93 N HN 0.375 nan 8.380 nan 0.000 0.493 94 Y N 2.371 122.667 120.300 -0.007 0.000 2.511 94 Y HA 0.038 4.594 4.550 0.010 0.000 0.332 94 Y C 0.829 176.753 175.900 0.040 0.000 1.177 94 Y CA 0.023 58.159 58.100 0.060 0.000 1.422 94 Y CB 0.234 38.724 38.460 0.049 0.000 1.271 94 Y HN 0.048 nan 8.280 nan 0.000 0.550 95 N N 2.015 120.215 118.700 -0.834 0.000 2.800 95 N HA -0.244 4.508 4.740 0.020 0.000 0.250 95 N C 0.740 176.097 175.510 -0.254 0.000 1.078 95 N CA 1.004 53.685 53.050 -0.615 0.000 0.804 95 N CB -1.303 36.856 38.487 -0.546 0.000 1.135 95 N HN 0.786 nan 8.380 nan 0.000 0.565 96 A N -1.112 121.619 122.820 -0.148 0.000 2.015 96 A HA 0.341 4.673 4.320 0.020 0.000 0.219 96 A C 1.789 179.324 177.584 -0.083 0.000 1.163 96 A CA 2.268 54.262 52.037 -0.072 0.000 0.646 96 A CB -0.063 18.924 19.000 -0.021 0.000 0.806 96 A HN 0.610 nan 8.150 nan 0.000 0.448 97 A N -2.810 119.938 122.820 -0.120 0.000 2.385 97 A HA 0.510 4.842 4.320 0.020 0.000 0.209 97 A C 1.339 178.802 177.584 -0.201 0.000 2.123 97 A CA 2.004 53.965 52.037 -0.128 0.000 1.674 97 A CB -0.253 18.685 19.000 -0.104 0.000 1.212 97 A HN 1.439 nan 8.150 nan 0.000 0.422 98 T N -5.723 108.297 114.554 -0.890 0.000 5.341 98 T HA -0.213 4.149 4.350 0.020 0.000 0.267 98 T C 0.465 174.687 174.700 -0.797 0.000 2.218 98 T CA 1.105 62.742 62.100 -0.772 0.000 3.803 98 T CB -2.191 66.463 68.868 -0.357 0.000 0.257 98 T HN 1.734 nan 8.240 nan 0.000 0.704 99 Y N -0.053 120.057 120.300 -0.317 0.000 4.604 99 Y HA -0.165 4.395 4.550 0.017 0.000 0.230 99 Y C 0.599 176.493 175.900 -0.010 0.000 1.066 99 Y CA 0.204 58.189 58.100 -0.191 0.000 1.990 99 Y CB -2.731 35.364 38.460 -0.607 0.000 1.619 99 Y HN 0.762 nan 8.280 nan 0.000 0.649 100 N N 1.159 119.867 118.700 0.014 0.000 2.525 100 N HA 0.132 4.884 4.740 0.020 0.000 0.271 100 N C 0.400 175.936 175.510 0.043 0.000 1.194 100 N CA 0.531 53.550 53.050 -0.052 0.000 0.964 100 N CB 0.165 38.550 38.487 -0.170 0.000 1.126 100 N HN 0.328 nan 8.380 nan 0.000 0.452 101 H N -0.672 118.445 119.070 0.077 0.000 2.839 101 H HA -0.193 4.375 4.556 0.019 0.000 0.298 101 H C -0.806 174.436 175.328 -0.144 0.000 1.224 101 H CA 0.584 56.542 56.048 -0.150 0.000 1.144 101 H CB -1.491 28.193 29.762 -0.130 0.000 1.372 101 H HN 0.559 nan 8.280 nan 0.000 0.408 102 D N 1.058 121.465 120.400 0.013 0.000 2.508 102 D HA 0.461 5.113 4.640 0.020 0.000 0.224 102 D C 0.295 176.490 176.300 -0.176 0.000 1.171 102 D CA 0.062 54.044 54.000 -0.029 0.000 1.006 102 D CB -0.372 40.532 40.800 0.174 0.000 1.073 102 D HN 0.508 nan 8.370 nan 0.000 0.513 103 I N 0.872 121.276 120.570 -0.277 0.000 2.842 103 I HA 0.660 4.842 4.170 0.020 0.000 0.297 103 I C -1.901 174.187 176.117 -0.048 0.000 1.380 103 I CA -0.529 60.664 61.300 -0.179 0.000 1.018 103 I CB 1.704 39.516 38.000 -0.314 0.000 1.311 103 I HN 0.263 nan 8.210 nan 0.000 0.439 104 A N 6.421 129.326 122.820 0.142 0.000 2.610 104 A HA 0.832 5.164 4.320 0.020 0.000 0.291 104 A C -2.227 175.544 177.584 0.310 0.000 1.086 104 A CA -0.568 51.637 52.037 0.280 0.000 0.677 104 A CB 1.668 20.734 19.000 0.109 0.000 1.278 104 A HN 0.600 nan 8.150 nan 0.000 0.414 105 L N 0.565 121.981 121.223 0.322 0.000 2.346 105 L HA 0.687 5.039 4.340 0.020 0.000 0.274 105 L C -1.059 176.014 176.870 0.339 0.000 1.007 105 L CA -0.572 54.446 54.840 0.298 0.000 0.818 105 L CB 1.834 43.991 42.059 0.163 0.000 1.284 105 L HN 0.604 nan 8.230 nan 0.000 0.424 106 L N 2.060 123.466 121.223 0.306 0.000 2.356 106 L HA 0.514 4.866 4.340 0.020 0.000 0.277 106 L C -0.396 176.393 176.870 -0.135 0.000 0.996 106 L CA -0.447 54.459 54.840 0.110 0.000 0.822 106 L CB 2.132 44.230 42.059 0.065 0.000 1.256 106 L HN 0.601 nan 8.230 nan 0.000 0.413 107 E N 3.502 123.403 120.200 -0.498 0.000 2.216 107 E HA 0.495 4.857 4.350 0.020 0.000 0.279 107 E C -1.092 175.195 176.600 -0.520 0.000 0.997 107 E CA -0.660 55.095 56.400 -1.075 0.000 0.817 107 E CB 1.338 30.209 29.700 -1.382 0.000 1.096 107 E HN 0.485 nan 8.360 nan 0.000 0.393 108 L N 3.621 124.568 121.223 -0.461 0.000 2.399 108 L HA 0.130 4.482 4.340 0.020 0.000 0.266 108 L C 1.417 178.167 176.870 -0.200 0.000 1.114 108 L CA -0.678 54.017 54.840 -0.241 0.000 0.804 108 L CB 0.781 42.741 42.059 -0.166 0.000 1.146 108 L HN 0.740 nan 8.230 nan 0.000 0.451 109 D N 0.018 120.342 120.400 -0.126 0.000 2.149 109 D HA -0.080 4.572 4.640 0.020 0.000 0.201 109 D C 0.221 176.475 176.300 -0.078 0.000 0.972 109 D CA 1.123 55.067 54.000 -0.094 0.000 0.835 109 D CB 0.286 41.048 40.800 -0.063 0.000 0.966 109 D HN 0.353 nan 8.370 nan 0.000 0.476 110 E N 0.560 120.720 120.200 -0.068 0.000 2.317 110 E HA 0.384 4.746 4.350 0.020 0.000 0.270 110 E C -2.511 174.061 176.600 -0.048 0.000 0.885 110 E CA -2.278 54.093 56.400 -0.048 0.000 0.760 110 E CB 2.492 32.173 29.700 -0.031 0.000 1.227 110 E HN 0.089 nan 8.360 nan 0.000 0.434 111 P HA 0.178 nan 4.420 nan 0.000 0.275 111 P C 0.027 177.324 177.300 -0.005 0.000 1.227 111 P CA -0.226 62.862 63.100 -0.020 0.000 0.781 111 P CB 0.867 32.565 31.700 -0.004 0.000 0.906 112 L N 2.005 123.231 121.223 0.006 0.000 2.464 112 L HA 0.189 4.541 4.340 0.020 0.000 0.264 112 L C 0.543 177.429 176.870 0.025 0.000 1.199 112 L CA -0.621 54.231 54.840 0.019 0.000 0.818 112 L CB 0.367 42.446 42.059 0.034 0.000 1.102 112 L HN 0.137 nan 8.230 nan 0.000 0.473 113 V N 3.658 123.589 119.914 0.029 0.000 2.311 113 V HA 0.245 4.377 4.120 0.020 0.000 0.275 113 V C 0.350 176.467 176.094 0.039 0.000 1.022 113 V CA -0.524 61.793 62.300 0.030 0.000 0.830 113 V CB 1.052 32.891 31.823 0.026 0.000 1.012 113 V HN 0.446 nan 8.190 nan 0.000 0.452 114 L N 6.069 127.315 121.223 0.039 0.000 2.485 114 L HA 0.320 4.671 4.340 0.020 0.000 0.275 114 L C 0.437 177.327 176.870 0.034 0.000 1.207 114 L CA 0.352 55.216 54.840 0.041 0.000 0.855 114 L CB 0.257 42.339 42.059 0.038 0.000 1.114 114 L HN 0.968 nan 8.230 nan 0.000 0.485 115 N N -0.732 117.988 118.700 0.032 0.000 3.517 115 N HA 0.122 4.874 4.740 0.020 0.000 0.329 115 N C -0.098 175.392 175.510 -0.033 0.000 1.569 115 N CA -0.569 52.492 53.050 0.018 0.000 0.852 115 N CB 0.496 39.020 38.487 0.061 0.000 1.955 115 N HN 0.163 nan 8.380 nan 0.000 0.555 116 S N -1.610 114.025 115.700 -0.109 0.000 2.447 116 S HA 0.033 4.515 4.470 0.020 0.000 0.233 116 S C 0.387 174.722 174.600 -0.442 0.000 1.006 116 S CA 0.881 58.888 58.200 -0.322 0.000 0.957 116 S CB -0.572 62.326 63.200 -0.504 0.000 0.773 116 S HN 0.505 nan 8.310 nan 0.000 0.507 117 Y N -0.148 120.115 120.300 -0.061 0.000 2.458 117 Y HA 0.385 4.947 4.550 0.019 0.000 0.256 117 Y C 0.144 176.015 175.900 -0.050 0.000 1.159 117 Y CA -0.224 57.833 58.100 -0.072 0.000 1.261 117 Y CB 0.710 39.142 38.460 -0.047 0.000 1.119 117 Y HN -0.072 nan 8.280 nan 0.000 0.524 118 V N 0.872 120.841 119.914 0.092 0.000 2.380 118 V HA 0.333 4.465 4.120 0.020 0.000 0.272 118 V C -0.469 175.664 176.094 0.066 0.000 1.011 118 V CA -0.440 61.908 62.300 0.082 0.000 0.826 118 V CB 1.092 32.968 31.823 0.089 0.000 1.040 118 V HN 0.054 nan 8.190 nan 0.000 0.441 119 T N 5.887 120.489 114.554 0.080 0.000 2.886 119 T HA 0.516 4.878 4.350 0.020 0.000 0.292 119 T C -2.797 172.045 174.700 0.237 0.000 1.012 119 T CA -1.470 60.704 62.100 0.123 0.000 0.982 119 T CB 2.673 71.599 68.868 0.097 0.000 1.018 119 T HN 0.219 nan 8.240 nan 0.000 0.451 120 P HA 0.271 nan 4.420 nan 0.000 0.270 120 P C -0.582 176.816 177.300 0.164 0.000 1.223 120 P CA -0.595 62.607 63.100 0.172 0.000 0.785 120 P CB 0.473 32.229 31.700 0.093 0.000 0.923 121 I N 2.012 122.617 120.570 0.058 0.000 2.488 121 I HA 0.197 4.379 4.170 0.020 0.000 0.299 121 I C -0.618 175.360 176.117 -0.231 0.000 0.984 121 I CA -0.642 60.499 61.300 -0.265 0.000 1.250 121 I CB 0.547 38.310 38.000 -0.395 0.000 1.389 121 I HN 0.350 nan 8.210 nan 0.000 0.488 122 C N 7.162 126.214 119.300 -0.414 0.000 2.601 122 C HA 0.460 4.932 4.460 0.020 0.000 0.409 122 C C 0.269 175.210 174.990 -0.081 0.000 1.293 122 C CA -0.567 58.239 59.018 -0.354 0.000 2.101 122 C CB -0.759 26.440 27.740 -0.900 0.000 2.639 122 C HN 0.481 nan 8.230 nan 0.000 0.592 123 I N 2.915 123.556 120.570 0.118 0.000 2.439 123 I HA 0.417 4.599 4.170 0.020 0.000 0.283 123 I C 0.597 176.887 176.117 0.289 0.000 1.023 123 I CA 0.022 61.462 61.300 0.233 0.000 1.100 123 I CB 0.883 38.964 38.000 0.136 0.000 1.238 123 I HN 0.787 nan 8.210 nan 0.000 0.445 124 A N 4.082 127.123 122.820 0.367 0.000 2.267 124 A HA 0.276 4.608 4.320 0.020 0.000 0.271 124 A C 0.879 178.517 177.584 0.089 0.000 1.131 124 A CA 0.056 52.201 52.037 0.180 0.000 0.818 124 A CB 0.286 19.275 19.000 -0.017 0.000 1.118 124 A HN 0.815 nan 8.150 nan 0.000 0.501 125 D N -2.423 118.001 120.400 0.041 0.000 2.106 125 D HA -0.167 4.485 4.640 0.020 0.000 0.203 125 D C 0.809 177.105 176.300 -0.007 0.000 0.977 125 D CA 1.700 55.719 54.000 0.031 0.000 0.844 125 D CB -0.596 40.224 40.800 0.033 0.000 1.002 125 D HN 0.620 nan 8.370 nan 0.000 0.461 126 Y N -0.265 119.793 120.300 -0.404 0.000 3.651 126 Y HA -0.375 4.186 4.550 0.019 0.000 0.418 126 Y C 2.135 177.483 175.900 -0.921 0.000 1.085 126 Y CA 1.950 59.587 58.100 -0.772 0.000 2.515 126 Y CB -1.913 36.019 38.460 -0.880 0.000 0.884 126 Y HN 0.130 nan 8.280 nan 0.000 0.517 127 T N -0.392 113.950 114.554 -0.354 0.000 2.746 127 T HA -0.223 4.139 4.350 0.020 0.000 0.267 127 T C 1.428 175.975 174.700 -0.254 0.000 1.039 127 T CA 1.612 63.589 62.100 -0.204 0.000 1.142 127 T CB -0.389 68.459 68.868 -0.034 0.000 0.866 127 T HN 0.521 nan 8.240 nan 0.000 0.444 128 N N 0.836 119.364 118.700 -0.286 0.000 2.188 128 N HA 0.036 4.788 4.740 0.020 0.000 0.184 128 N C 1.712 177.009 175.510 -0.354 0.000 1.018 128 N CA 0.927 53.811 53.050 -0.277 0.000 0.858 128 N CB -0.350 37.997 38.487 -0.232 0.000 0.989 128 N HN 0.366 nan 8.380 nan 0.000 0.426 129 I N -0.404 119.872 120.570 -0.490 0.000 2.179 129 I HA -0.259 3.922 4.170 0.020 0.000 0.242 129 I C 1.369 177.095 176.117 -0.653 0.000 1.088 129 I CA 0.879 61.866 61.300 -0.523 0.000 1.357 129 I CB -0.335 37.250 38.000 -0.691 0.000 1.051 129 I HN 0.092 nan 8.210 nan 0.000 0.409 130 F N 0.186 119.687 119.950 -0.748 0.000 2.171 130 F HA -0.188 4.351 4.527 0.019 0.000 0.300 130 F C 2.344 177.725 175.800 -0.699 0.000 1.090 130 F CA 0.929 58.278 58.000 -1.085 0.000 1.293 130 F CB -1.114 37.540 39.000 -0.576 0.000 1.013 130 F HN 0.026 nan 8.300 nan 0.000 0.486 131 L N 0.314 121.380 121.223 -0.262 0.000 2.046 131 L HA -0.235 4.117 4.340 0.020 0.000 0.208 131 L C 2.091 178.815 176.870 -0.243 0.000 1.077 131 L CA 1.685 56.360 54.840 -0.274 0.000 0.747 131 L CB -0.452 41.361 42.059 -0.410 0.000 0.896 131 L HN 0.128 nan 8.230 nan 0.000 0.432 132 K N -0.775 119.485 120.400 -0.233 0.000 2.515 132 K HA -0.139 4.193 4.320 0.020 0.000 0.196 132 K C 1.706 178.368 176.600 0.103 0.000 1.038 132 K CA 0.529 56.756 56.287 -0.101 0.000 0.967 132 K CB -0.032 32.411 32.500 -0.096 0.000 0.780 132 K HN 0.192 nan 8.250 nan 0.000 0.483 133 F N 0.434 120.376 119.950 -0.014 0.000 2.269 133 F HA -0.033 4.506 4.527 0.020 0.000 0.301 133 F C 1.917 177.698 175.800 -0.031 0.000 1.082 133 F CA 1.273 59.275 58.000 0.002 0.000 1.360 133 F CB -0.767 38.255 39.000 0.038 0.000 1.041 133 F HN 0.280 nan 8.300 nan 0.000 0.512 134 G N -0.424 108.452 108.800 0.127 0.000 2.141 134 G HA2 -0.187 3.784 3.960 0.020 0.000 0.231 134 G HA3 -0.187 3.784 3.960 0.020 0.000 0.231 134 G C 0.281 175.176 174.900 -0.008 0.000 0.984 134 G CA 0.314 45.422 45.100 0.014 0.000 0.660 134 G HN 0.487 nan 8.290 nan 0.000 0.525 135 S N -0.589 115.133 115.700 0.036 0.000 2.706 135 S HA 0.708 5.189 4.470 0.020 0.000 0.270 135 S C 0.181 174.763 174.600 -0.031 0.000 1.163 135 S CA 0.643 58.827 58.200 -0.028 0.000 1.042 135 S CB 0.866 64.055 63.200 -0.018 0.000 1.079 135 S HN 1.609 nan 8.310 nan 0.000 0.474 136 G N 2.390 111.093 108.800 -0.162 0.000 2.714 136 G HA2 0.707 4.679 3.960 0.020 0.000 0.292 136 G HA3 0.707 4.679 3.960 0.020 0.000 0.292 136 G C -2.105 172.517 174.900 -0.464 0.000 1.308 136 G CA -0.511 44.396 45.100 -0.322 0.000 0.964 136 G HN 0.553 nan 8.290 nan 0.000 0.484 137 Y N -0.435 119.721 120.300 -0.240 0.000 2.364 137 Y HA 0.517 5.078 4.550 0.019 0.000 0.340 137 Y C 0.444 176.274 175.900 -0.116 0.000 0.975 137 Y CA -0.647 57.425 58.100 -0.047 0.000 1.089 137 Y CB 2.425 40.996 38.460 0.185 0.000 1.192 137 Y HN 0.472 nan 8.280 nan 0.000 0.454 138 V N 0.330 120.282 119.914 0.062 0.000 2.815 138 V HA 0.996 5.128 4.120 0.020 0.000 0.314 138 V C -0.589 175.491 176.094 -0.025 0.000 1.064 138 V CA -0.739 61.599 62.300 0.062 0.000 0.952 138 V CB 1.637 33.558 31.823 0.162 0.000 1.020 138 V HN 0.776 nan 8.190 nan 0.000 0.439 139 S N 0.974 116.617 115.700 -0.095 0.000 2.565 139 S HA 1.035 5.517 4.470 0.020 0.000 0.269 139 S C -0.245 174.221 174.600 -0.223 0.000 1.153 139 S CA -0.152 57.891 58.200 -0.262 0.000 0.835 139 S CB 1.373 64.211 63.200 -0.605 0.000 1.122 139 S HN 2.561 nan 8.310 nan 0.000 0.462 140 G N -0.360 108.224 108.800 -0.360 0.000 2.320 140 G HA2 0.362 4.334 3.960 0.020 0.000 0.297 140 G HA3 0.362 4.334 3.960 0.020 0.000 0.297 140 G C -1.387 173.285 174.900 -0.380 0.000 1.344 140 G CA -0.770 44.145 45.100 -0.308 0.000 0.851 140 G HN 0.659 nan 8.290 nan 0.000 0.567 141 W N 1.305 122.584 121.300 -0.036 0.000 3.223 141 W HA 0.381 5.053 4.660 0.019 0.000 0.389 141 W C 1.157 177.659 176.519 -0.028 0.000 1.118 141 W CA -0.031 57.291 57.345 -0.039 0.000 1.902 141 W CB 0.719 30.153 29.460 -0.043 0.000 1.094 141 W HN 0.828 nan 8.180 nan 0.000 0.666 142 G N 1.231 110.103 108.800 0.121 0.000 2.570 142 G HA2 0.156 4.128 3.960 0.020 0.000 0.276 142 G HA3 0.156 4.128 3.960 0.020 0.000 0.276 142 G C 0.152 175.081 174.900 0.050 0.000 1.346 142 G CA -0.663 44.489 45.100 0.087 0.000 1.034 142 G HN 0.002 nan 8.290 nan 0.000 0.512 143 R N -0.962 119.566 120.500 0.047 0.000 2.570 143 R HA 0.137 4.489 4.340 0.020 0.000 0.277 143 R C 1.365 177.645 176.300 -0.034 0.000 1.039 143 R CA 0.167 56.286 56.100 0.031 0.000 1.065 143 R CB 1.007 31.344 30.300 0.061 0.000 0.964 143 R HN 0.367 nan 8.270 nan 0.000 0.428 144 V N 0.078 119.923 119.914 -0.115 0.000 3.608 144 V HA 0.272 4.404 4.120 0.020 0.000 0.269 144 V C 0.073 175.824 176.094 -0.571 0.000 1.245 144 V CA 0.644 62.731 62.300 -0.354 0.000 1.138 144 V CB -0.438 31.092 31.823 -0.488 0.000 0.841 144 V HN 0.433 nan 8.190 nan 0.000 0.451 148 K N 1.923 122.079 120.400 -0.407 0.000 3.274 148 K HA -0.165 4.167 4.320 0.020 0.000 0.305 148 K C 0.048 176.591 176.600 -0.096 0.000 1.225 148 K CA 1.281 57.367 56.287 -0.335 0.000 0.904 148 K CB -1.097 31.095 32.500 -0.515 0.000 1.227 148 K HN 0.701 nan 8.250 nan 0.000 0.453 149 G N 0.427 109.244 108.800 0.028 0.000 2.671 149 G HA2 0.486 4.458 3.960 0.020 0.000 0.275 149 G HA3 0.486 4.458 3.960 0.020 0.000 0.275 149 G C -0.435 174.535 174.900 0.117 0.000 1.368 149 G CA -0.389 44.782 45.100 0.118 0.000 1.044 149 G HN 0.371 nan 8.290 nan 0.000 0.543 150 R N -1.113 119.483 120.500 0.159 0.000 2.707 150 R HA 0.493 4.845 4.340 0.020 0.000 0.270 150 R C -0.307 176.050 176.300 0.094 0.000 1.083 150 R CA -0.244 55.925 56.100 0.114 0.000 1.182 150 R CB 0.395 30.765 30.300 0.117 0.000 1.084 150 R HN 0.273 nan 8.270 nan 0.000 0.528 151 S N -0.392 115.354 115.700 0.076 0.000 2.693 151 S HA 0.537 5.019 4.470 0.020 0.000 0.276 151 S C -0.333 174.310 174.600 0.072 0.000 1.192 151 S CA -0.490 57.754 58.200 0.074 0.000 0.994 151 S CB 1.588 64.841 63.200 0.089 0.000 1.012 151 S HN 0.749 nan 8.310 nan 0.000 0.550 152 A N 0.845 123.719 122.820 0.090 0.000 2.316 152 A HA 0.599 4.931 4.320 0.020 0.000 0.284 152 A C 0.682 178.383 177.584 0.195 0.000 1.115 152 A CA -0.492 51.603 52.037 0.096 0.000 0.812 152 A CB 0.067 19.088 19.000 0.034 0.000 1.064 152 A HN 0.855 nan 8.150 nan 0.000 0.489 153 L N 1.607 122.914 121.223 0.139 0.000 2.316 153 L HA 0.118 4.470 4.340 0.020 0.000 0.207 153 L C 0.085 177.078 176.870 0.206 0.000 1.070 153 L CA 0.473 55.392 54.840 0.131 0.000 0.820 153 L CB -0.181 41.907 42.059 0.048 0.000 0.992 153 L HN 0.428 nan 8.230 nan 0.000 0.466 154 V N 1.546 121.521 119.914 0.103 0.000 2.427 154 V HA 0.174 4.306 4.120 0.020 0.000 0.286 154 V C 0.058 176.085 176.094 -0.111 0.000 1.034 154 V CA -0.858 61.423 62.300 -0.032 0.000 0.893 154 V CB 2.015 33.767 31.823 -0.118 0.000 0.982 154 V HN 0.035 nan 8.190 nan 0.000 0.452 155 L N 5.834 126.892 121.223 -0.275 0.000 2.559 155 L HA 0.121 4.473 4.340 0.020 0.000 0.282 155 L C 0.184 176.823 176.870 -0.385 0.000 1.232 155 L CA 1.016 55.368 54.840 -0.813 0.000 0.885 155 L CB 0.184 41.788 42.059 -0.758 0.000 1.131 155 L HN 0.635 nan 8.230 nan 0.000 0.498 156 Q N 4.707 124.257 119.800 -0.417 0.000 2.248 156 Q HA 0.458 4.810 4.340 0.020 0.000 0.263 156 Q C -1.326 174.591 176.000 -0.139 0.000 1.007 156 Q CA -0.389 55.297 55.803 -0.195 0.000 0.877 156 Q CB 2.228 30.846 28.738 -0.198 0.000 1.315 156 Q HN 0.726 nan 8.270 nan 0.000 0.454 157 Y N -0.722 119.465 120.300 -0.189 0.000 2.544 157 Y HA 0.777 5.338 4.550 0.019 0.000 0.342 157 Y C -1.953 173.946 175.900 -0.001 0.000 1.062 157 Y CA -1.373 56.616 58.100 -0.185 0.000 1.023 157 Y CB 1.399 39.683 38.460 -0.293 0.000 1.308 157 Y HN 0.487 nan 8.280 nan 0.000 0.457 158 L N 3.497 124.751 121.223 0.051 0.000 2.482 158 L HA 0.578 4.930 4.340 0.020 0.000 0.263 158 L C -1.228 175.650 176.870 0.012 0.000 0.957 158 L CA -0.879 53.946 54.840 -0.024 0.000 0.836 158 L CB 2.302 44.340 42.059 -0.036 0.000 1.324 158 L HN 0.940 nan 8.230 nan 0.000 0.406 159 R N 3.930 124.364 120.500 -0.110 0.000 2.265 159 R HA 0.726 5.078 4.340 0.020 0.000 0.314 159 R C -1.370 174.867 176.300 -0.105 0.000 1.053 159 R CA -0.350 55.474 56.100 -0.459 0.000 0.931 159 R CB 0.985 30.996 30.300 -0.481 0.000 1.024 159 R HN 0.645 nan 8.270 nan 0.000 0.457 160 V N 2.673 122.471 119.914 -0.192 0.000 2.531 160 V HA 0.615 4.747 4.120 0.020 0.000 0.301 160 V C -2.562 173.372 176.094 -0.267 0.000 1.034 160 V CA -2.533 59.673 62.300 -0.157 0.000 0.865 160 V CB 1.612 33.433 31.823 -0.004 0.000 0.995 160 V HN 0.780 nan 8.190 nan 0.000 0.424 161 P HA 0.274 nan 4.420 nan 0.000 0.279 161 P C -0.404 176.743 177.300 -0.256 0.000 1.239 161 P CA -0.331 62.552 63.100 -0.361 0.000 0.789 161 P CB 1.731 33.126 31.700 -0.507 0.000 0.933 162 L N 4.602 125.728 121.223 -0.161 0.000 2.456 162 L HA 0.120 4.472 4.340 0.020 0.000 0.272 162 L C -0.472 176.292 176.870 -0.176 0.000 1.189 162 L CA 0.178 54.938 54.840 -0.134 0.000 0.846 162 L CB 0.481 42.453 42.059 -0.145 0.000 1.111 162 L HN 0.132 nan 8.230 nan 0.000 0.475 163 V N 4.266 124.067 119.914 -0.189 0.000 2.435 163 V HA 0.256 4.388 4.120 0.020 0.000 0.290 163 V C -0.165 175.841 176.094 -0.146 0.000 1.030 163 V CA -0.949 61.196 62.300 -0.258 0.000 0.881 163 V CB 1.456 32.925 31.823 -0.591 0.000 0.983 163 V HN 0.735 nan 8.190 nan 0.000 0.445 164 D N 2.838 123.181 120.400 -0.095 0.000 2.493 164 D HA -0.013 4.639 4.640 0.020 0.000 0.240 164 D C 1.300 177.572 176.300 -0.045 0.000 1.142 164 D CA 0.368 54.334 54.000 -0.055 0.000 0.872 164 D CB 0.730 41.512 40.800 -0.030 0.000 1.173 164 D HN 0.547 nan 8.370 nan 0.000 0.467 165 R N 3.272 123.756 120.500 -0.027 0.000 2.119 165 R HA -0.260 4.091 4.340 0.020 0.000 0.246 165 R C 1.856 178.161 176.300 0.009 0.000 1.146 165 R CA 1.926 58.025 56.100 -0.002 0.000 0.962 165 R CB -0.146 30.158 30.300 0.006 0.000 0.863 165 R HN 0.537 nan 8.270 nan 0.000 0.442 166 A N -0.493 122.330 122.820 0.005 0.000 1.908 166 A HA -0.202 4.129 4.320 0.020 0.000 0.218 166 A C 2.255 179.855 177.584 0.028 0.000 1.181 166 A CA 2.195 54.241 52.037 0.015 0.000 0.627 166 A CB -1.094 17.911 19.000 0.008 0.000 0.818 166 A HN 0.563 nan 8.150 nan 0.000 0.445 167 T N -2.322 112.246 114.554 0.022 0.000 2.985 167 T HA -0.150 4.212 4.350 0.020 0.000 0.266 167 T C 1.909 176.664 174.700 0.091 0.000 1.076 167 T CA 1.711 63.844 62.100 0.055 0.000 1.135 167 T CB -0.921 67.978 68.868 0.052 0.000 0.890 167 T HN 0.552 nan 8.240 nan 0.000 0.480 168 c N 0.848 119.467 118.600 0.032 0.000 2.413 168 c HA 0.027 4.609 4.570 0.020 0.000 0.277 168 c C 2.643 176.801 174.090 0.113 0.000 1.228 168 c CA 0.911 57.272 56.329 0.053 0.000 1.731 168 c CB -1.575 40.937 42.510 0.003 0.000 2.042 168 c HN 0.678 nan 8.230 nan 0.000 0.468 169 L N 0.211 121.486 121.223 0.086 0.000 2.042 169 L HA -0.146 4.206 4.340 0.020 0.000 0.210 169 L C 2.905 179.833 176.870 0.096 0.000 1.076 169 L CA 1.799 56.695 54.840 0.094 0.000 0.749 169 L CB -0.806 41.295 42.059 0.070 0.000 0.893 169 L HN 0.378 nan 8.230 nan 0.000 0.432 170 R N -0.143 120.409 120.500 0.088 0.000 2.316 170 R HA -0.066 4.286 4.340 0.020 0.000 0.202 170 R C 2.258 178.614 176.300 0.092 0.000 1.029 170 R CA 1.074 57.221 56.100 0.077 0.000 1.018 170 R CB -0.144 30.194 30.300 0.062 0.000 0.888 170 R HN 0.435 nan 8.270 nan 0.000 0.471 171 S N -1.108 114.675 115.700 0.139 0.000 2.558 171 S HA 0.002 4.484 4.470 0.020 0.000 0.217 171 S C 0.721 175.381 174.600 0.099 0.000 0.975 171 S CA 0.107 58.389 58.200 0.136 0.000 0.912 171 S CB 0.465 63.814 63.200 0.248 0.000 0.776 171 S HN 0.123 nan 8.310 nan 0.000 0.526 172 T N -0.336 114.284 114.554 0.111 0.000 2.843 172 T HA 0.447 4.809 4.350 0.020 0.000 0.302 172 T C -0.155 174.576 174.700 0.052 0.000 1.232 172 T CA -0.756 61.412 62.100 0.112 0.000 1.009 172 T CB 1.671 70.690 68.868 0.251 0.000 1.254 172 T HN 0.063 nan 8.240 nan 0.000 0.504 173 K N 0.916 121.270 120.400 -0.077 0.000 2.166 173 K HA 0.186 4.518 4.320 0.020 0.000 0.201 173 K C 0.221 176.741 176.600 -0.134 0.000 1.052 173 K CA 0.537 56.717 56.287 -0.178 0.000 0.969 173 K CB -0.041 32.241 32.500 -0.362 0.000 0.761 173 K HN 0.404 nan 8.250 nan 0.000 0.459 174 F N 1.941 121.978 119.950 0.145 0.000 2.535 174 F HA -0.009 4.531 4.527 0.022 0.000 0.332 174 F C 1.135 177.045 175.800 0.185 0.000 1.208 174 F CA 0.007 58.101 58.000 0.156 0.000 1.330 174 F CB 0.037 39.178 39.000 0.235 0.000 1.167 174 F HN -0.217 nan 8.300 nan 0.000 0.597 175 T N 3.854 118.622 114.554 0.356 0.000 2.817 175 T HA 0.390 4.752 4.350 0.020 0.000 0.293 175 T C -0.102 174.794 174.700 0.326 0.000 0.964 175 T CA -0.323 61.925 62.100 0.248 0.000 1.085 175 T CB 0.348 69.296 68.868 0.134 0.000 0.921 175 T HN 0.131 nan 8.240 nan 0.000 0.502 176 I N 4.736 125.467 120.570 0.267 0.000 2.330 176 I HA 0.213 4.395 4.170 0.020 0.000 0.286 176 I C 1.359 177.573 176.117 0.162 0.000 1.025 176 I CA -0.692 60.764 61.300 0.259 0.000 1.197 176 I CB 0.241 38.352 38.000 0.185 0.000 1.358 176 I HN 0.717 nan 8.210 nan 0.000 0.467 177 T N 1.821 116.464 114.554 0.149 0.000 2.754 177 T HA 0.101 4.463 4.350 0.020 0.000 0.286 177 T C 1.055 175.793 174.700 0.063 0.000 0.997 177 T CA -0.364 61.781 62.100 0.076 0.000 0.982 177 T CB 0.985 69.867 68.868 0.023 0.000 1.027 177 T HN 0.460 nan 8.240 nan 0.000 0.529 178 N N 0.360 119.078 118.700 0.031 0.000 2.573 178 N HA -0.042 4.710 4.740 0.020 0.000 0.187 178 N C 0.804 176.326 175.510 0.021 0.000 1.107 178 N CA 0.365 53.428 53.050 0.022 0.000 0.918 178 N CB -0.440 38.048 38.487 0.002 0.000 0.966 178 N HN 0.508 nan 8.380 nan 0.000 0.448 179 N N -0.299 118.413 118.700 0.020 0.000 2.276 179 N HA 0.149 4.901 4.740 0.020 0.000 0.212 179 N C -0.560 175.033 175.510 0.138 0.000 1.127 179 N CA 0.261 53.344 53.050 0.055 0.000 0.834 179 N CB 0.418 38.899 38.487 -0.011 0.000 1.014 179 N HN 0.344 nan 8.380 nan 0.000 0.491 180 M N -0.024 119.655 119.600 0.132 0.000 2.618 180 M HA 0.495 4.986 4.480 0.020 0.000 0.281 180 M C -1.377 175.027 176.300 0.174 0.000 1.267 180 M CA -1.045 54.326 55.300 0.118 0.000 0.845 180 M CB 2.622 35.292 32.600 0.116 0.000 1.732 180 M HN -0.057 nan 8.290 nan 0.000 0.461 181 F N -1.377 118.583 119.950 0.016 0.000 2.645 181 F HA 0.819 5.358 4.527 0.021 0.000 0.310 181 F C -1.645 174.148 175.800 -0.011 0.000 1.102 181 F CA -1.240 56.741 58.000 -0.031 0.000 0.952 181 F CB 0.810 39.757 39.000 -0.089 0.000 1.326 181 F HN 0.528 nan 8.300 nan 0.000 0.456 182 c N 2.308 120.998 118.600 0.149 0.000 2.366 182 c HA 0.955 5.536 4.570 0.020 0.000 0.345 182 c C 0.029 174.185 174.090 0.110 0.000 1.209 182 c CA 0.022 56.373 56.329 0.036 0.000 2.050 182 c CB 0.507 42.962 42.510 -0.092 0.000 2.359 182 c HN 1.079 nan 8.230 nan 0.000 0.527 183 A N 2.514 125.406 122.820 0.119 0.000 2.456 183 A HA 0.749 5.080 4.320 0.020 0.000 0.288 183 A C -1.151 176.513 177.584 0.134 0.000 1.042 183 A CA -0.343 51.730 52.037 0.059 0.000 0.738 183 A CB 0.385 19.393 19.000 0.014 0.000 1.266 183 A HN 0.612 nan 8.150 nan 0.000 0.407 184 F N 2.124 122.131 119.950 0.095 0.000 2.399 184 F HA 0.405 4.944 4.527 0.019 0.000 0.334 184 F C 1.722 177.539 175.800 0.029 0.000 1.097 184 F CA -0.372 57.603 58.000 -0.041 0.000 1.076 184 F CB 0.966 39.948 39.000 -0.031 0.000 1.162 184 F HN 0.696 nan 8.300 nan 0.000 0.495 185 H N 0.877 120.184 119.070 0.394 0.000 2.387 185 H HA -0.087 4.481 4.556 0.020 0.000 0.299 185 H C 1.368 176.765 175.328 0.114 0.000 1.090 185 H CA 1.456 57.653 56.048 0.249 0.000 1.332 185 H CB 0.101 29.987 29.762 0.207 0.000 1.386 185 H HN 0.580 nan 8.280 nan 0.000 0.516 186 E N 0.584 120.927 120.200 0.239 0.000 2.358 186 E HA 0.085 4.447 4.350 0.020 0.000 0.195 186 E C 0.912 177.546 176.600 0.056 0.000 1.010 186 E CA 0.618 57.093 56.400 0.124 0.000 0.856 186 E CB 0.012 29.775 29.700 0.106 0.000 0.795 186 E HN 0.549 nan 8.360 nan 0.000 0.504 187 G N 1.797 110.637 108.800 0.067 0.000 3.295 187 G HA2 -0.257 3.715 3.960 0.020 0.000 0.686 187 G HA3 -0.257 3.715 3.960 0.020 0.000 0.686 187 G C -0.734 174.143 174.900 -0.038 0.000 0.958 187 G CA -0.083 45.024 45.100 0.012 0.000 0.787 187 G HN 0.227 nan 8.290 nan 0.000 0.523 188 R N 0.500 120.926 120.500 -0.124 0.000 1.282 188 R HA 0.031 4.383 4.340 0.020 0.000 0.415 188 R C -0.566 175.758 176.300 0.040 0.000 1.333 188 R CA 1.287 57.312 56.100 -0.126 0.000 1.160 188 R CB -0.466 29.602 30.300 -0.386 0.000 3.395 188 R HN 1.282 nan 8.270 nan 0.000 0.494 189 D N 0.154 120.578 120.400 0.039 0.000 2.710 189 D HA 0.301 4.953 4.640 0.020 0.000 0.276 189 D C -0.849 175.488 176.300 0.061 0.000 1.267 189 D CA 0.227 54.282 54.000 0.092 0.000 0.772 189 D CB 1.296 42.133 40.800 0.061 0.000 1.299 189 D HN 0.359 nan 8.370 nan 0.000 0.421 190 S N -0.273 115.477 115.700 0.083 0.000 2.681 190 S HA 0.770 5.252 4.470 0.020 0.000 0.270 190 S C 0.105 174.710 174.600 0.009 0.000 1.209 190 S CA -0.486 57.743 58.200 0.048 0.000 0.988 190 S CB 1.435 64.680 63.200 0.076 0.000 1.006 190 S HN 0.756 nan 8.310 nan 0.000 0.558 191 c N -0.611 117.994 118.600 0.009 0.000 3.293 191 c HA 0.481 5.062 4.570 0.020 0.000 0.362 191 c C -0.851 173.265 174.090 0.042 0.000 1.539 191 c CA -0.535 55.810 56.329 0.027 0.000 1.201 191 c CB 0.969 43.507 42.510 0.046 0.000 1.770 191 c HN 1.070 nan 8.230 nan 0.000 0.440 192 Q N 0.426 120.265 119.800 0.065 0.000 2.304 192 Q HA 0.376 4.728 4.340 0.020 0.000 0.301 192 Q C 1.143 177.198 176.000 0.091 0.000 1.063 192 Q CA 1.961 57.814 55.803 0.082 0.000 0.947 192 Q CB 0.298 29.086 28.738 0.083 0.000 1.201 192 Q HN 1.634 nan 8.270 nan 0.000 0.389 193 G N 3.612 112.482 108.800 0.116 0.000 2.258 193 G HA2 -0.220 3.752 3.960 0.020 0.000 0.233 193 G HA3 -0.220 3.752 3.960 0.020 0.000 0.233 193 G C 0.392 175.345 174.900 0.087 0.000 1.006 193 G CA 0.242 45.410 45.100 0.114 0.000 0.620 193 G HN 0.750 nan 8.290 nan 0.000 0.511 194 D N 1.143 121.585 120.400 0.070 0.000 2.348 194 D HA 0.200 4.852 4.640 0.020 0.000 0.211 194 D C 1.401 177.727 176.300 0.045 0.000 0.998 194 D CA 0.708 54.739 54.000 0.052 0.000 0.873 194 D CB 0.122 40.941 40.800 0.032 0.000 0.925 194 D HN 0.374 nan 8.370 nan 0.000 0.524 195 S N -0.492 115.240 115.700 0.053 0.000 2.554 195 S HA 0.232 4.714 4.470 0.020 0.000 0.290 195 S C 1.629 176.206 174.600 -0.039 0.000 1.309 195 S CA 0.929 59.144 58.200 0.026 0.000 1.047 195 S CB 0.830 64.062 63.200 0.053 0.000 0.828 195 S HN 0.489 nan 8.310 nan 0.000 0.509 196 G N 1.778 110.556 108.800 -0.037 0.000 2.304 196 G HA2 -0.217 3.755 3.960 0.020 0.000 0.252 196 G HA3 -0.217 3.755 3.960 0.020 0.000 0.252 196 G C 0.467 175.399 174.900 0.053 0.000 1.014 196 G CA 0.127 45.214 45.100 -0.022 0.000 0.619 196 G HN 1.171 nan 8.290 nan 0.000 0.525 197 G N 1.245 110.088 108.800 0.072 0.000 2.606 197 G HA2 0.553 4.524 3.960 0.020 0.000 0.252 197 G HA3 0.553 4.524 3.960 0.020 0.000 0.252 197 G C -1.734 173.265 174.900 0.165 0.000 1.206 197 G CA -0.037 45.132 45.100 0.116 0.000 0.861 197 G HN 0.430 nan 8.290 nan 0.000 0.561 198 P HA 0.175 nan 4.420 nan 0.000 0.281 198 P C -1.277 176.178 177.300 0.258 0.000 1.249 198 P CA -0.281 62.957 63.100 0.230 0.000 0.810 198 P CB 1.375 33.212 31.700 0.227 0.000 1.008 199 H N 2.025 121.208 119.070 0.188 0.000 2.595 199 H HA 0.510 5.078 4.556 0.019 0.000 0.313 199 H C -0.555 174.859 175.328 0.144 0.000 1.023 199 H CA -0.722 55.415 56.048 0.148 0.000 1.218 199 H CB 0.648 30.479 29.762 0.114 0.000 1.403 199 H HN 0.236 nan 8.280 nan 0.000 0.477 200 V N 2.549 122.460 119.914 -0.005 0.000 2.815 200 V HA 0.678 4.810 4.120 0.020 0.000 0.314 200 V C -0.374 175.755 176.094 0.057 0.000 1.064 200 V CA -0.704 61.632 62.300 0.060 0.000 0.952 200 V CB 2.015 33.843 31.823 0.009 0.000 1.020 200 V HN 0.783 nan 8.190 nan 0.000 0.439 201 T N 2.741 117.359 114.554 0.107 0.000 2.809 201 T HA 0.424 4.786 4.350 0.020 0.000 0.284 201 T C -0.548 174.214 174.700 0.103 0.000 0.992 201 T CA -0.150 62.026 62.100 0.126 0.000 0.957 201 T CB 1.162 70.100 68.868 0.115 0.000 0.942 201 T HN 1.026 nan 8.240 nan 0.000 0.439 202 E N 2.989 123.271 120.200 0.137 0.000 2.152 202 E HA 0.397 4.759 4.350 0.020 0.000 0.285 202 E C -0.978 175.663 176.600 0.067 0.000 1.043 202 E CA -0.570 55.877 56.400 0.079 0.000 0.839 202 E CB 0.506 30.258 29.700 0.087 0.000 1.069 202 E HN 0.312 nan 8.360 nan 0.000 0.399 203 V N 5.715 125.639 119.914 0.015 0.000 2.266 203 V HA 0.151 4.283 4.120 0.020 0.000 0.271 203 V C -0.326 175.776 176.094 0.013 0.000 1.032 203 V CA -0.531 61.757 62.300 -0.021 0.000 0.806 203 V CB 0.274 31.904 31.823 -0.321 0.000 1.052 203 V HN 0.995 nan 8.190 nan 0.000 0.449 204 E N 3.385 123.591 120.200 0.009 0.000 2.246 204 E HA -0.252 4.110 4.350 0.020 0.000 0.211 204 E C 1.305 177.903 176.600 -0.003 0.000 1.278 204 E CA 0.595 56.996 56.400 0.002 0.000 0.694 204 E CB -1.189 28.516 29.700 0.009 0.000 1.166 204 E HN 1.353 nan 8.360 nan 0.000 0.370 205 G N -0.491 108.302 108.800 -0.012 0.000 2.234 205 G HA2 -0.345 3.627 3.960 0.020 0.000 0.260 205 G HA3 -0.345 3.627 3.960 0.020 0.000 0.260 205 G C 0.350 175.225 174.900 -0.041 0.000 0.987 205 G CA 0.562 45.644 45.100 -0.029 0.000 0.625 205 G HN 0.398 nan 8.290 nan 0.000 0.532 206 T N 1.582 116.110 114.554 -0.044 0.000 2.779 206 T HA 0.624 4.986 4.350 0.020 0.000 0.280 206 T C -0.025 174.546 174.700 -0.216 0.000 0.987 206 T CA 0.080 62.100 62.100 -0.134 0.000 0.966 206 T CB 1.777 70.573 68.868 -0.121 0.000 0.933 206 T HN 0.258 nan 8.240 nan 0.000 0.442 207 S N 2.671 118.147 115.700 -0.373 0.000 2.499 207 S HA 0.645 5.126 4.470 0.020 0.000 0.279 207 S C -0.762 173.425 174.600 -0.688 0.000 1.219 207 S CA -0.608 57.337 58.200 -0.425 0.000 1.062 207 S CB 0.193 63.068 63.200 -0.541 0.000 0.978 207 S HN 0.483 nan 8.310 nan 0.000 0.489 208 F N 1.605 121.409 119.950 -0.244 0.000 2.508 208 F HA 0.460 4.998 4.527 0.019 0.000 0.325 208 F C -0.075 175.674 175.800 -0.086 0.000 1.090 208 F CA -1.136 56.788 58.000 -0.127 0.000 0.945 208 F CB 1.098 40.130 39.000 0.053 0.000 1.156 208 F HN 0.341 nan 8.300 nan 0.000 0.463 209 L N 2.761 124.035 121.223 0.085 0.000 2.433 209 L HA 0.265 4.617 4.340 0.020 0.000 0.275 209 L C 0.894 177.894 176.870 0.216 0.000 1.128 209 L CA 0.633 55.535 54.840 0.104 0.000 0.875 209 L CB 0.264 42.372 42.059 0.082 0.000 1.171 209 L HN 0.846 nan 8.230 nan 0.000 0.463 210 T N 0.756 115.469 114.554 0.265 0.000 2.971 210 T HA 0.546 4.908 4.350 0.020 0.000 0.252 210 T C 0.616 175.497 174.700 0.301 0.000 1.022 210 T CA 0.190 62.441 62.100 0.251 0.000 0.980 210 T CB 0.302 69.301 68.868 0.219 0.000 1.044 210 T HN 0.716 nan 8.240 nan 0.000 0.501 211 G N 0.706 109.744 108.800 0.397 0.000 2.684 211 G HA2 0.602 4.574 3.960 0.020 0.000 0.290 211 G HA3 0.602 4.574 3.960 0.020 0.000 0.290 211 G C -1.974 173.130 174.900 0.340 0.000 1.425 211 G CA -0.810 44.535 45.100 0.409 0.000 0.822 211 G HN 0.157 nan 8.290 nan 0.000 0.482 212 I N 1.073 121.804 120.570 0.268 0.000 2.436 212 I HA 0.349 4.531 4.170 0.020 0.000 0.289 212 I C 0.264 176.494 176.117 0.188 0.000 1.010 212 I CA -0.869 60.555 61.300 0.207 0.000 1.098 212 I CB 1.520 39.590 38.000 0.116 0.000 1.266 212 I HN 0.391 nan 8.210 nan 0.000 0.434 213 I N 4.543 125.228 120.570 0.191 0.000 2.662 213 I HA -0.072 4.110 4.170 0.020 0.000 0.285 213 I C 1.273 177.351 176.117 -0.065 0.000 1.161 213 I CA 0.774 62.071 61.300 -0.005 0.000 1.415 213 I CB 0.574 38.610 38.000 0.060 0.000 1.385 213 I HN 0.711 nan 8.210 nan 0.000 0.552 214 S N 7.414 122.991 115.700 -0.204 0.000 3.249 214 S HA 0.281 4.763 4.470 0.020 0.000 0.237 214 S C -0.355 174.302 174.600 0.095 0.000 1.007 214 S CA -0.315 57.913 58.200 0.046 0.000 0.811 214 S CB 0.540 63.808 63.200 0.114 0.000 0.832 214 S HN 0.748 nan 8.310 nan 0.000 0.573 215 W N -0.020 121.080 121.300 -0.334 0.000 2.923 215 W HA 0.661 5.334 4.660 0.022 0.000 0.373 215 W C -0.380 175.945 176.519 -0.322 0.000 1.205 215 W CA -0.451 56.652 57.345 -0.403 0.000 1.180 215 W CB 0.290 29.351 29.460 -0.664 0.000 1.477 215 W HN 0.530 nan 8.180 nan 0.000 0.581 216 G N 0.030 108.829 108.800 -0.001 0.000 2.430 216 G HA2 0.464 4.436 3.960 0.020 0.000 0.300 216 G HA3 0.464 4.436 3.960 0.020 0.000 0.300 216 G C -2.014 172.955 174.900 0.116 0.000 1.330 216 G CA -0.827 44.212 45.100 -0.102 0.000 0.813 216 G HN 0.513 nan 8.290 nan 0.000 0.487 220 c N 1.434 119.903 118.600 -0.219 0.000 3.465 220 c HA 0.689 5.271 4.570 0.020 0.000 0.193 220 c C -1.000 173.059 174.090 -0.052 0.000 1.515 220 c CA -0.268 56.035 56.329 -0.043 0.000 1.340 220 c CB -0.834 41.732 42.510 0.092 0.000 1.928 220 c HN 0.493 nan 8.230 nan 0.000 0.510 221 M N 1.484 121.034 119.600 -0.084 0.000 2.483 221 M HA 0.158 4.650 4.480 0.020 0.000 0.266 221 M C -0.796 175.443 176.300 -0.101 0.000 0.936 221 M CA -0.485 54.760 55.300 -0.091 0.000 0.843 221 M CB 0.781 33.311 32.600 -0.116 0.000 1.911 221 M HN 0.341 nan 8.290 nan 0.000 0.563 222 K N 1.479 121.836 120.400 -0.071 0.000 2.484 222 K HA 0.399 4.730 4.320 0.020 0.000 0.280 222 K C 1.065 177.596 176.600 -0.116 0.000 1.013 222 K CA 1.978 58.222 56.287 -0.070 0.000 1.029 222 K CB 0.104 32.589 32.500 -0.026 0.000 0.902 222 K HN 1.092 nan 8.250 nan 0.000 0.481 223 G N 2.824 111.512 108.800 -0.187 0.000 2.241 223 G HA2 -0.190 3.782 3.960 0.020 0.000 0.244 223 G HA3 -0.190 3.782 3.960 0.020 0.000 0.244 223 G C -0.315 174.353 174.900 -0.387 0.000 0.998 223 G CA 0.066 45.037 45.100 -0.216 0.000 0.621 223 G HN 0.535 nan 8.290 nan 0.000 0.519 224 K N -0.157 119.989 120.400 -0.424 0.000 2.208 224 K HA 0.800 5.132 4.320 0.020 0.000 0.247 224 K C -0.869 175.394 176.600 -0.563 0.000 0.953 224 K CA -0.662 55.396 56.287 -0.382 0.000 0.837 224 K CB 1.467 33.868 32.500 -0.164 0.000 1.131 224 K HN 0.236 nan 8.250 nan 0.000 0.431 225 Y N -1.463 118.822 120.300 -0.026 0.000 2.576 225 Y HA 0.441 5.003 4.550 0.019 0.000 0.346 225 Y C 0.879 176.707 175.900 -0.119 0.000 1.018 225 Y CA -1.157 56.923 58.100 -0.033 0.000 1.050 225 Y CB 1.583 40.032 38.460 -0.018 0.000 1.280 225 Y HN 0.686 nan 8.280 nan 0.000 0.474 226 G N 1.946 110.810 108.800 0.107 0.000 2.442 226 G HA2 0.451 4.422 3.960 0.020 0.000 0.249 226 G HA3 0.451 4.422 3.960 0.020 0.000 0.249 226 G C -0.775 173.910 174.900 -0.357 0.000 1.263 226 G CA -0.296 44.712 45.100 -0.154 0.000 0.846 226 G HN 0.352 nan 8.290 nan 0.000 0.555 227 I N 1.415 121.491 120.570 -0.823 0.000 2.404 227 I HA 0.379 4.561 4.170 0.020 0.000 0.293 227 I C -0.884 174.621 176.117 -1.020 0.000 0.992 227 I CA -1.126 59.621 61.300 -0.922 0.000 1.149 227 I CB 1.231 38.226 38.000 -1.675 0.000 1.315 227 I HN 0.358 nan 8.210 nan 0.000 0.446 228 Y N 2.485 122.356 120.300 -0.716 0.000 2.485 228 Y HA 0.400 4.962 4.550 0.021 0.000 0.345 228 Y C 0.775 176.385 175.900 -0.484 0.000 0.998 228 Y CA -0.945 56.742 58.100 -0.688 0.000 1.059 228 Y CB 1.553 39.277 38.460 -1.226 0.000 1.234 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.595 117.118 114.554 -0.051 0.000 2.851 229 T HA 0.082 4.444 4.350 0.020 0.000 0.298 229 T C 0.032 174.855 174.700 0.206 0.000 0.977 229 T CA -0.580 61.569 62.100 0.081 0.000 1.126 229 T CB 0.142 69.044 68.868 0.057 0.000 0.916 229 T HN 0.379 nan 8.240 nan 0.000 0.529 230 K N 4.107 124.694 120.400 0.311 0.000 2.167 230 K HA 0.166 4.498 4.320 0.020 0.000 0.275 230 K C 1.095 177.905 176.600 0.349 0.000 1.103 230 K CA -0.307 56.213 56.287 0.387 0.000 0.963 230 K CB -0.080 32.587 32.500 0.278 0.000 1.243 230 K HN 0.379 nan 8.250 nan 0.000 0.407 231 V N 2.689 122.805 119.914 0.336 0.000 2.453 231 V HA -0.320 3.812 4.120 0.020 0.000 0.252 231 V C 2.249 178.485 176.094 0.236 0.000 1.068 231 V CA 2.296 64.792 62.300 0.326 0.000 1.070 231 V CB -0.530 31.454 31.823 0.269 0.000 0.664 231 V HN 0.929 nan 8.190 nan 0.000 0.461 232 S N 0.553 116.325 115.700 0.120 0.000 2.402 232 S HA -0.260 4.222 4.470 0.020 0.000 0.233 232 S C 1.919 176.507 174.600 -0.020 0.000 1.030 232 S CA 1.209 59.428 58.200 0.031 0.000 1.003 232 S CB -0.499 62.675 63.200 -0.043 0.000 0.813 232 S HN 0.561 nan 8.310 nan 0.000 0.477 233 R N -0.147 120.293 120.500 -0.101 0.000 2.280 233 R HA 0.102 4.454 4.340 0.020 0.000 0.207 233 R C 0.505 176.462 176.300 -0.572 0.000 1.043 233 R CA 0.781 56.659 56.100 -0.370 0.000 1.006 233 R CB -0.425 29.535 30.300 -0.567 0.000 0.885 233 R HN 0.665 nan 8.270 nan 0.000 0.467 234 Y N -1.130 119.232 120.300 0.104 0.000 2.527 234 Y HA 0.028 4.592 4.550 0.022 0.000 0.247 234 Y C 1.970 178.052 175.900 0.304 0.000 1.138 234 Y CA -0.390 57.828 58.100 0.197 0.000 1.228 234 Y CB 0.063 38.617 38.460 0.157 0.000 1.252 234 Y HN -0.216 nan 8.280 nan 0.000 0.531 235 V N -1.671 118.418 119.914 0.291 0.000 2.490 235 V HA -0.245 3.887 4.120 0.020 0.000 0.250 235 V C 1.688 177.897 176.094 0.192 0.000 1.061 235 V CA 2.278 64.715 62.300 0.228 0.000 1.064 235 V CB -0.442 31.470 31.823 0.148 0.000 0.670 235 V HN 0.247 nan 8.190 nan 0.000 0.461 236 N N -0.041 118.771 118.700 0.188 0.000 2.084 236 N HA -0.157 4.595 4.740 0.020 0.000 0.190 236 N C 1.246 176.878 175.510 0.204 0.000 1.030 236 N CA 1.994 55.136 53.050 0.155 0.000 0.849 236 N CB -0.631 37.939 38.487 0.139 0.000 1.012 236 N HN 0.828 nan 8.380 nan 0.000 0.423 237 W N 1.564 122.937 121.300 0.123 0.000 2.355 237 W HA 0.005 4.673 4.660 0.014 0.000 0.309 237 W C 1.754 178.315 176.519 0.070 0.000 1.206 237 W CA 1.121 58.552 57.345 0.144 0.000 1.284 237 W CB -0.441 29.200 29.460 0.301 0.000 1.145 237 W HN -0.027 nan 8.180 nan 0.000 0.502 238 I N 1.001 121.618 120.570 0.079 0.000 2.127 238 I HA -0.371 3.811 4.170 0.020 0.000 0.241 238 I C 2.431 178.376 176.117 -0.286 0.000 1.075 238 I CA 1.933 63.098 61.300 -0.226 0.000 1.334 238 I CB -0.693 37.337 38.000 0.051 0.000 1.040 238 I HN -0.047 nan 8.210 nan 0.000 0.405 239 K N 0.351 120.679 120.400 -0.120 0.000 2.097 239 K HA -0.246 4.086 4.320 0.020 0.000 0.206 239 K C 2.040 178.528 176.600 -0.187 0.000 1.049 239 K CA 1.472 57.683 56.287 -0.126 0.000 0.933 239 K CB -0.223 32.255 32.500 -0.036 0.000 0.717 239 K HN 0.373 nan 8.250 nan 0.000 0.442 240 E N 0.998 121.090 120.200 -0.180 0.000 2.150 240 E HA -0.165 4.197 4.350 0.020 0.000 0.193 240 E C 1.323 177.739 176.600 -0.306 0.000 0.985 240 E CA 1.000 57.291 56.400 -0.182 0.000 0.814 240 E CB 0.340 29.982 29.700 -0.098 0.000 0.752 240 E HN 0.049 nan 8.360 nan 0.000 0.466 241 K N -0.234 119.853 120.400 -0.522 0.000 2.361 241 K HA 0.025 4.357 4.320 0.020 0.000 0.194 241 K C 1.537 177.536 176.600 -1.002 0.000 1.032 241 K CA 0.994 56.871 56.287 -0.683 0.000 1.048 241 K CB 0.744 32.713 32.500 -0.886 0.000 0.842 241 K HN 0.176 nan 8.250 nan 0.000 0.526 242 T N -1.494 112.488 114.554 -0.953 0.000 3.214 242 T HA 0.254 4.616 4.350 0.020 0.000 0.264 242 T C 0.259 174.656 174.700 -0.506 0.000 1.012 242 T CA -0.511 60.829 62.100 -1.265 0.000 0.901 242 T CB -0.015 68.280 68.868 -0.955 0.000 1.070 242 T HN -0.126 nan 8.240 nan 0.000 0.561 243 K N 1.482 121.707 120.400 -0.291 0.000 2.401 243 K HA 0.374 4.706 4.320 0.020 0.000 0.278 243 K C -0.298 176.322 176.600 0.033 0.000 1.018 243 K CA -0.133 56.098 56.287 -0.093 0.000 0.981 243 K CB 0.699 33.155 32.500 -0.073 0.000 0.933 243 K HN 0.333 nan 8.250 nan 0.000 0.477 244 L N 1.716 122.977 121.223 0.064 0.000 2.322 244 L HA 0.348 4.700 4.340 0.020 0.000 0.279 244 L C 0.530 177.440 176.870 0.066 0.000 1.036 244 L CA -0.413 54.490 54.840 0.106 0.000 0.807 244 L CB 1.800 43.922 42.059 0.105 0.000 1.226 244 L HN 0.685 nan 8.230 nan 0.000 0.433 245 T N 0.000 114.595 114.554 0.068 0.000 3.816 245 T HA 0.000 4.362 4.350 0.020 0.000 0.228 245 T CA 0.000 62.127 62.100 0.046 0.000 1.349 245 T CB 0.000 68.894 68.868 0.044 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658