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 1hw3_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMALPPX HALXQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.315 177.300 0.025 0.000 1.155 26 P CA 0.000 63.109 63.100 0.016 0.000 0.800 26 P CB 0.000 31.707 31.700 0.012 0.000 0.726 27 P HA 0.127 nan 4.420 nan 0.000 0.269 27 P C -0.046 177.302 177.300 0.080 0.000 1.209 27 P CA 0.096 63.228 63.100 0.053 0.000 0.776 27 P CB 0.547 32.271 31.700 0.040 0.000 0.876 28 H N 0.840 119.910 119.070 -0.001 0.000 3.001 28 H HA 0.001 4.557 4.556 -0.001 0.000 0.334 28 H C 1.632 176.980 175.328 0.033 0.000 1.034 28 H CA 1.168 57.203 56.048 -0.022 0.000 1.420 28 H CB 1.010 30.714 29.762 -0.096 0.000 1.405 28 H HN 0.678 nan 8.280 nan 0.000 0.593 29 G N 3.663 112.573 108.800 0.182 0.000 2.440 29 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 29 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 29 G C 1.363 176.620 174.900 0.595 0.000 1.154 29 G CA 0.746 46.074 45.100 0.380 0.000 0.767 29 G HN 0.801 nan 8.290 nan 0.000 0.552 30 E N -0.005 120.680 120.200 0.808 0.000 2.273 30 E HA -0.081 4.269 4.350 -0.001 0.000 0.198 30 E C 2.338 179.149 176.600 0.352 0.000 1.002 30 E CA 0.320 57.059 56.400 0.567 0.000 0.828 30 E CB -0.220 29.564 29.700 0.138 0.000 0.747 30 E HN 0.489 nan 8.360 nan 0.000 0.491 31 L N 0.374 121.737 121.223 0.233 0.000 2.265 31 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 31 L C 2.424 179.370 176.870 0.127 0.000 1.117 31 L CA 1.108 56.025 54.840 0.129 0.000 0.782 31 L CB -0.315 41.793 42.059 0.081 0.000 0.914 31 L HN 0.265 nan 8.230 nan 0.000 0.441 32 Q N -1.121 118.774 119.800 0.159 0.000 2.046 32 Q HA -0.242 4.098 4.340 -0.001 0.000 0.200 32 Q C 2.065 178.169 176.000 0.175 0.000 0.975 32 Q CA 1.823 57.685 55.803 0.097 0.000 0.836 32 Q CB -0.338 28.392 28.738 -0.012 0.000 0.896 32 Q HN 0.492 nan 8.270 nan 0.000 0.428 33 Y N 1.621 122.056 120.300 0.225 0.000 2.097 33 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 33 Y C 1.912 177.887 175.900 0.125 0.000 1.152 33 Y CA 1.498 59.726 58.100 0.214 0.000 1.136 33 Y CB -0.159 38.471 38.460 0.283 0.000 0.975 33 Y HN -0.013 nan 8.280 nan 0.000 0.498 34 L N -0.210 121.059 121.223 0.076 0.000 2.079 34 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 34 L C 2.735 179.556 176.870 -0.082 0.000 1.081 34 L CA 1.321 56.130 54.840 -0.051 0.000 0.752 34 L CB -1.274 40.815 42.059 0.050 0.000 0.896 34 L HN 0.454 nan 8.230 nan 0.000 0.433 35 G N -0.837 107.948 108.800 -0.026 0.000 2.408 35 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 35 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 35 G C 1.521 176.402 174.900 -0.032 0.000 1.150 35 G CA 0.333 45.419 45.100 -0.024 0.000 0.776 35 G HN 0.409 nan 8.290 nan 0.000 0.542 36 Q N -0.350 119.411 119.800 -0.065 0.000 2.119 36 Q HA 0.001 4.341 4.340 -0.001 0.000 0.201 36 Q C 2.584 178.531 176.000 -0.088 0.000 0.972 36 Q CA 0.653 56.424 55.803 -0.054 0.000 0.847 36 Q CB -0.120 28.577 28.738 -0.069 0.000 0.903 36 Q HN 0.349 nan 8.270 nan 0.000 0.433 37 I N 1.073 121.505 120.570 -0.230 0.000 2.179 37 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 37 I C 2.509 178.568 176.117 -0.096 0.000 1.088 37 I CA 1.625 62.796 61.300 -0.216 0.000 1.357 37 I CB -1.169 36.639 38.000 -0.319 0.000 1.051 37 I HN 0.369 nan 8.210 nan 0.000 0.409 38 Q N 0.146 119.906 119.800 -0.067 0.000 2.061 38 Q HA -0.304 4.036 4.340 -0.001 0.000 0.204 38 Q C 2.395 178.399 176.000 0.006 0.000 0.984 38 Q CA 2.148 57.937 55.803 -0.024 0.000 0.846 38 Q CB -0.262 28.470 28.738 -0.010 0.000 0.902 38 Q HN 0.557 nan 8.270 nan 0.000 0.421 39 H N 0.026 119.059 119.070 -0.062 0.000 2.353 39 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 39 H C 1.719 177.021 175.328 -0.043 0.000 1.090 39 H CA 2.138 58.157 56.048 -0.049 0.000 1.327 39 H CB -0.150 29.580 29.762 -0.052 0.000 1.383 39 H HN 0.337 nan 8.280 nan 0.000 0.508 40 I N -0.268 120.220 120.570 -0.137 0.000 2.252 40 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 40 I C 2.229 178.260 176.117 -0.144 0.000 1.102 40 I CA 0.901 62.097 61.300 -0.172 0.000 1.385 40 I CB -0.238 37.715 38.000 -0.080 0.000 1.064 40 I HN 0.246 nan 8.210 nan 0.000 0.414 41 L N 0.237 121.403 121.223 -0.094 0.000 2.042 41 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 41 L C 1.633 178.456 176.870 -0.079 0.000 1.076 41 L CA 1.200 56.001 54.840 -0.066 0.000 0.749 41 L CB -0.517 41.517 42.059 -0.041 0.000 0.893 41 L HN 0.207 nan 8.230 nan 0.000 0.432 45 V N 2.090 121.972 119.914 -0.054 0.000 2.547 45 V HA 0.558 4.677 4.120 -0.001 0.000 0.299 45 V C 0.276 176.344 176.094 -0.043 0.000 1.040 45 V CA -1.180 61.095 62.300 -0.042 0.000 0.913 45 V CB 1.711 33.517 31.823 -0.029 0.000 0.992 45 V HN 0.688 nan 8.190 nan 0.000 0.449 46 R N 3.546 124.022 120.500 -0.041 0.000 2.449 46 R HA 0.351 4.690 4.340 -0.001 0.000 0.296 46 R C -0.240 176.030 176.300 -0.049 0.000 1.047 46 R CA 0.186 56.259 56.100 -0.044 0.000 1.018 46 R CB 0.039 30.318 30.300 -0.035 0.000 0.962 46 R HN 0.692 nan 8.270 nan 0.000 0.428 47 K N 2.136 122.496 120.400 -0.066 0.000 2.550 47 K HA 0.181 4.501 4.320 -0.001 0.000 0.252 47 K C -1.466 175.077 176.600 -0.095 0.000 0.943 47 K CA -0.653 55.590 56.287 -0.074 0.000 0.806 47 K CB 1.577 34.030 32.500 -0.078 0.000 1.289 47 K HN 0.307 nan 8.250 nan 0.000 0.435 48 D N 2.327 122.684 120.400 -0.071 0.000 2.264 48 D HA 0.100 4.740 4.640 -0.001 0.000 0.249 48 D C -0.096 176.160 176.300 -0.073 0.000 1.070 48 D CA 0.107 54.071 54.000 -0.059 0.000 0.912 48 D CB 1.342 42.125 40.800 -0.028 0.000 1.193 48 D HN 0.583 nan 8.370 nan 0.000 0.427 49 D N -0.573 119.797 120.400 -0.050 0.000 2.469 49 D HA 0.074 4.714 4.640 -0.001 0.000 0.278 49 D C 1.039 177.340 176.300 0.002 0.000 1.231 49 D CA -0.542 53.434 54.000 -0.040 0.000 1.075 49 D CB 0.524 41.340 40.800 0.028 0.000 1.121 49 D HN 0.241 nan 8.370 nan 0.000 0.571 50 R N -1.376 119.136 120.500 0.021 0.000 2.159 50 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 50 R C 1.268 177.582 176.300 0.024 0.000 1.131 50 R CA 1.821 57.936 56.100 0.025 0.000 0.982 50 R CB -0.435 29.888 30.300 0.038 0.000 0.868 50 R HN 0.681 nan 8.270 nan 0.000 0.453 51 T N -4.001 110.571 114.554 0.029 0.000 3.145 51 T HA 0.272 4.621 4.350 -0.001 0.000 0.255 51 T C 1.044 175.756 174.700 0.020 0.000 1.039 51 T CA 0.224 62.337 62.100 0.021 0.000 0.928 51 T CB 0.882 69.760 68.868 0.017 0.000 1.029 51 T HN 0.367 nan 8.240 nan 0.000 0.554 52 G N 1.176 109.987 108.800 0.019 0.000 2.162 52 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 52 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 52 G C 0.157 175.071 174.900 0.023 0.000 0.976 52 G CA 0.224 45.332 45.100 0.013 0.000 0.655 52 G HN 0.706 nan 8.290 nan 0.000 0.533 53 T N 1.111 115.695 114.554 0.050 0.000 2.884 53 T HA 0.543 4.893 4.350 -0.001 0.000 0.298 53 T C 1.041 175.791 174.700 0.083 0.000 0.998 53 T CA 0.374 62.526 62.100 0.086 0.000 1.124 53 T CB 1.655 70.608 68.868 0.141 0.000 0.931 53 T HN 0.973 nan 8.240 nan 0.000 0.531 54 G N 1.682 110.517 108.800 0.058 0.000 2.507 54 G HA2 0.573 4.533 3.960 -0.001 0.000 0.271 54 G HA3 0.573 4.533 3.960 -0.001 0.000 0.271 54 G C -0.079 174.784 174.900 -0.062 0.000 1.189 54 G CA -0.473 44.624 45.100 -0.004 0.000 0.859 54 G HN 0.900 nan 8.290 nan 0.000 0.542 55 T N -1.893 112.574 114.554 -0.144 0.000 2.792 55 T HA 0.597 4.947 4.350 -0.001 0.000 0.303 55 T C -0.813 173.815 174.700 -0.119 0.000 1.310 55 T CA -0.917 61.050 62.100 -0.222 0.000 1.007 55 T CB 1.330 69.937 68.868 -0.435 0.000 1.335 55 T HN 0.356 nan 8.240 nan 0.000 0.504 56 L N 1.987 123.157 121.223 -0.088 0.000 2.287 56 L HA 0.702 5.042 4.340 -0.001 0.000 0.287 56 L C 0.034 176.882 176.870 -0.035 0.000 1.022 56 L CA -0.715 54.091 54.840 -0.057 0.000 0.814 56 L CB 1.663 43.693 42.059 -0.049 0.000 1.217 56 L HN 0.890 nan 8.230 nan 0.000 0.420 57 S N 2.920 118.604 115.700 -0.027 0.000 2.542 57 S HA 0.793 5.263 4.470 -0.001 0.000 0.293 57 S C -1.080 173.534 174.600 0.022 0.000 1.089 57 S CA -0.490 57.719 58.200 0.016 0.000 0.961 57 S CB 1.998 65.210 63.200 0.019 0.000 1.062 57 S HN 0.254 nan 8.310 nan 0.000 0.483 58 V N 4.577 124.527 119.914 0.060 0.000 2.623 58 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 58 V C -0.983 175.207 176.094 0.161 0.000 1.054 58 V CA -0.742 61.611 62.300 0.089 0.000 0.882 58 V CB 1.633 33.500 31.823 0.073 0.000 1.002 58 V HN 0.903 nan 8.190 nan 0.000 0.424 59 F N 4.159 124.114 119.950 0.009 0.000 2.405 59 F HA 0.695 5.221 4.527 -0.001 0.000 0.355 59 F C 0.660 176.457 175.800 -0.004 0.000 1.121 59 F CA 0.716 58.718 58.000 0.002 0.000 1.112 59 F CB 1.125 40.130 39.000 0.008 0.000 1.126 59 F HN 0.809 nan 8.300 nan 0.000 0.481 60 G N 6.795 115.257 108.800 -0.563 0.000 3.269 60 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.668 60 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.668 60 G C -1.326 173.417 174.900 -0.262 0.000 1.100 60 G CA -0.290 44.505 45.100 -0.509 0.000 0.940 60 G HN 0.863 nan 8.290 nan 0.000 0.438 61 M N 1.293 120.733 119.600 -0.266 0.000 2.569 61 M HA 0.798 5.277 4.480 -0.001 0.000 0.279 61 M C -0.798 175.375 176.300 -0.213 0.000 1.253 61 M CA -0.786 54.396 55.300 -0.198 0.000 0.867 61 M CB 2.353 34.854 32.600 -0.166 0.000 1.727 61 M HN 0.758 nan 8.290 nan 0.000 0.467 62 Q N 1.774 121.473 119.800 -0.168 0.000 2.386 62 Q HA 0.812 5.151 4.340 -0.001 0.000 0.274 62 Q C -2.406 173.517 176.000 -0.127 0.000 1.011 62 Q CA -0.671 55.036 55.803 -0.160 0.000 0.867 62 Q CB 2.592 31.236 28.738 -0.156 0.000 1.409 62 Q HN 0.866 nan 8.270 nan 0.000 0.395 63 A N 2.806 125.558 122.820 -0.114 0.000 2.539 63 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 63 A C -1.758 175.687 177.584 -0.232 0.000 1.073 63 A CA -0.691 51.255 52.037 -0.152 0.000 0.700 63 A CB 2.119 21.100 19.000 -0.032 0.000 1.296 63 A HN 0.675 nan 8.150 nan 0.000 0.405 64 R N 1.200 121.478 120.500 -0.370 0.000 2.476 64 R HA 0.597 4.936 4.340 -0.001 0.000 0.305 64 R C -2.139 173.912 176.300 -0.415 0.000 0.965 64 R CA -0.325 55.596 56.100 -0.297 0.000 0.867 64 R CB 0.994 31.177 30.300 -0.195 0.000 1.176 64 R HN 0.703 nan 8.270 nan 0.000 0.447 65 Y N 1.683 122.008 120.300 0.042 0.000 2.328 65 Y HA 0.248 4.797 4.550 -0.000 0.000 0.336 65 Y C 0.550 176.482 175.900 0.054 0.000 0.960 65 Y CA -0.383 57.768 58.100 0.084 0.000 1.134 65 Y CB 2.239 40.761 38.460 0.102 0.000 1.166 65 Y HN 0.517 nan 8.280 nan 0.000 0.464 66 S N 3.296 119.089 115.700 0.155 0.000 2.572 66 S HA 0.269 4.739 4.470 -0.001 0.000 0.279 66 S C 0.431 175.096 174.600 0.109 0.000 1.341 66 S CA -0.204 58.062 58.200 0.109 0.000 1.043 66 S CB 0.291 63.544 63.200 0.088 0.000 0.887 66 S HN 0.759 nan 8.310 nan 0.000 0.516 67 L N 3.985 125.272 121.223 0.107 0.000 3.069 67 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 67 L C 0.444 177.389 176.870 0.126 0.000 1.201 67 L CA -0.152 54.778 54.840 0.149 0.000 1.015 67 L CB 0.079 42.221 42.059 0.137 0.000 1.371 67 L HN 0.474 nan 8.230 nan 0.000 0.574 68 R N 1.731 122.286 120.500 0.093 0.000 2.220 68 R HA 0.132 4.471 4.340 -0.001 0.000 0.340 68 R C -0.369 175.995 176.300 0.106 0.000 1.076 68 R CA -0.246 55.899 56.100 0.076 0.000 0.920 68 R CB 0.196 30.529 30.300 0.054 0.000 1.062 68 R HN 0.136 nan 8.270 nan 0.000 0.469 69 D N 1.406 121.886 120.400 0.132 0.000 3.041 69 D HA -0.189 4.451 4.640 -0.001 0.000 0.220 69 D C -0.300 176.093 176.300 0.155 0.000 1.157 69 D CA 1.793 55.874 54.000 0.136 0.000 0.876 69 D CB -0.587 40.269 40.800 0.093 0.000 1.107 69 D HN 0.835 nan 8.370 nan 0.000 0.422 70 E N -0.933 119.387 120.200 0.201 0.000 2.388 70 E HA 0.516 4.865 4.350 -0.001 0.000 0.281 70 E C -1.576 175.125 176.600 0.168 0.000 1.046 70 E CA -0.981 55.524 56.400 0.176 0.000 0.825 70 E CB 1.210 31.012 29.700 0.170 0.000 1.243 70 E HN -0.047 nan 8.360 nan 0.000 0.438 71 F N 2.968 122.833 119.950 -0.141 0.000 2.493 71 F HA 0.458 4.985 4.527 -0.000 0.000 0.329 71 F C -2.216 173.192 175.800 -0.654 0.000 1.126 71 F CA -2.569 55.223 58.000 -0.347 0.000 0.937 71 F CB 2.240 40.930 39.000 -0.516 0.000 1.146 71 F HN 0.247 nan 8.300 nan 0.000 0.442 72 P HA 0.016 nan 4.420 nan 0.000 0.232 72 P C -0.644 176.006 177.300 -1.084 0.000 1.738 72 P CA 0.113 62.130 63.100 -1.806 0.000 0.948 72 P CB 0.032 31.024 31.700 -1.179 0.000 1.943 73 L N 2.477 123.380 121.223 -0.534 0.000 2.268 73 L HA 0.204 4.544 4.340 -0.001 0.000 0.289 73 L C 0.281 177.311 176.870 0.267 0.000 1.064 73 L CA -0.703 54.064 54.840 -0.122 0.000 0.824 73 L CB -0.001 41.887 42.059 -0.284 0.000 1.202 73 L HN 0.050 nan 8.230 nan 0.000 0.433 74 L N 4.137 125.517 121.223 0.261 0.000 2.573 74 L HA -0.008 4.332 4.340 -0.001 0.000 0.290 74 L C 1.372 178.499 176.870 0.428 0.000 1.247 74 L CA 0.810 55.880 54.840 0.384 0.000 0.876 74 L CB 0.133 42.255 42.059 0.104 0.000 1.123 74 L HN 0.817 nan 8.230 nan 0.000 0.505 75 T N -4.543 110.208 114.554 0.328 0.000 2.985 75 T HA -0.039 4.311 4.350 -0.001 0.000 0.254 75 T C 1.339 176.175 174.700 0.227 0.000 1.021 75 T CA 0.342 62.592 62.100 0.250 0.000 0.957 75 T CB -0.069 68.897 68.868 0.165 0.000 1.047 75 T HN 0.726 nan 8.240 nan 0.000 0.511 76 T N 0.585 115.238 114.554 0.165 0.000 3.227 76 T HA 0.205 4.554 4.350 -0.001 0.000 0.257 76 T C 0.321 175.072 174.700 0.085 0.000 1.162 76 T CA -0.134 62.010 62.100 0.074 0.000 1.051 76 T CB -0.757 68.111 68.868 -0.000 0.000 0.953 76 T HN 0.843 nan 8.240 nan 0.000 0.535 77 K N -0.264 120.224 120.400 0.148 0.000 2.610 77 K HA 0.296 4.616 4.320 -0.001 0.000 0.267 77 K C -1.266 175.431 176.600 0.161 0.000 0.943 77 K CA -1.087 55.279 56.287 0.131 0.000 0.862 77 K CB 1.176 33.739 32.500 0.106 0.000 1.376 77 K HN 0.018 nan 8.250 nan 0.000 0.412 78 R N 2.875 123.457 120.500 0.136 0.000 2.351 78 R HA 0.196 4.536 4.340 -0.001 0.000 0.318 78 R C -0.843 175.626 176.300 0.283 0.000 1.055 78 R CA -0.384 55.832 56.100 0.193 0.000 0.968 78 R CB 0.630 31.002 30.300 0.120 0.000 0.974 78 R HN 0.451 nan 8.270 nan 0.000 0.439 79 V N 6.083 126.243 119.914 0.411 0.000 2.607 79 V HA 0.081 4.200 4.120 -0.001 0.000 0.289 79 V C 0.327 176.677 176.094 0.427 0.000 1.053 79 V CA -0.475 62.035 62.300 0.351 0.000 0.996 79 V CB 1.023 33.002 31.823 0.261 0.000 0.995 79 V HN 0.646 nan 8.190 nan 0.000 0.476 80 F N 5.366 125.453 119.950 0.229 0.000 2.651 80 F HA 0.077 4.603 4.527 -0.001 0.000 0.367 80 F C 1.058 176.946 175.800 0.146 0.000 1.225 80 F CA -0.964 57.156 58.000 0.200 0.000 1.310 80 F CB -0.566 38.555 39.000 0.202 0.000 1.724 80 F HN 0.788 nan 8.300 nan 0.000 0.662 81 W N 2.862 124.129 121.300 -0.054 0.000 2.321 81 W HA -0.344 4.315 4.660 -0.001 0.000 0.306 81 W C 1.602 177.847 176.519 -0.458 0.000 1.217 81 W CA 1.710 58.878 57.345 -0.295 0.000 1.257 81 W CB 0.036 29.338 29.460 -0.264 0.000 1.145 81 W HN 0.344 nan 8.180 nan 0.000 0.509 82 K N 0.333 120.393 120.400 -0.567 0.000 2.032 82 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 82 K C 2.361 178.336 176.600 -1.042 0.000 1.048 82 K CA 2.301 58.144 56.287 -0.741 0.000 0.927 82 K CB -1.152 31.115 32.500 -0.388 0.000 0.712 82 K HN 0.185 nan 8.250 nan 0.000 0.441 83 G N -0.507 107.272 108.800 -1.701 0.000 2.408 83 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 83 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 83 G C 1.478 176.054 174.900 -0.540 0.000 1.150 83 G CA 0.909 45.384 45.100 -1.041 0.000 0.776 83 G HN 0.180 nan 8.290 nan 0.000 0.542 84 V N 0.913 120.355 119.914 -0.787 0.000 2.237 84 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 84 V C 2.643 178.196 176.094 -0.903 0.000 1.046 84 V CA 1.723 63.407 62.300 -1.026 0.000 1.007 84 V CB -0.661 30.482 31.823 -1.134 0.000 0.638 84 V HN 0.369 nan 8.190 nan 0.000 0.445 85 L N 0.333 120.826 121.223 -1.217 0.000 2.012 85 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 85 L C 2.333 178.804 176.870 -0.665 0.000 1.073 85 L CA 2.282 56.465 54.840 -1.097 0.000 0.748 85 L CB -0.844 40.407 42.059 -1.346 0.000 0.891 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 E N -0.313 119.539 120.200 -0.579 0.000 2.106 86 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 86 E C 2.186 178.593 176.600 -0.323 0.000 0.984 86 E CA 1.336 57.508 56.400 -0.381 0.000 0.806 86 E CB -0.166 29.321 29.700 -0.354 0.000 0.750 86 E HN 0.678 nan 8.360 nan 0.000 0.458 87 E N -0.440 119.530 120.200 -0.384 0.000 2.072 87 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 87 E C 1.986 178.313 176.600 -0.455 0.000 0.985 87 E CA 0.802 56.954 56.400 -0.413 0.000 0.801 87 E CB -0.087 29.405 29.700 -0.346 0.000 0.750 87 E HN 0.240 nan 8.360 nan 0.000 0.452 88 L N 1.066 122.090 121.223 -0.332 0.000 2.046 88 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 88 L C 2.234 179.072 176.870 -0.053 0.000 1.077 88 L CA 1.468 56.225 54.840 -0.138 0.000 0.747 88 L CB -0.427 41.512 42.059 -0.199 0.000 0.896 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 L N -2.153 119.003 121.223 -0.112 0.000 2.131 89 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 89 L C 2.335 179.245 176.870 0.067 0.000 1.092 89 L CA 1.452 56.289 54.840 -0.006 0.000 0.759 89 L CB -0.684 41.354 42.059 -0.035 0.000 0.903 89 L HN 0.515 nan 8.230 nan 0.000 0.435 90 W N 0.255 121.431 121.300 -0.207 0.000 2.388 90 W HA -0.182 4.477 4.660 -0.001 0.000 0.294 90 W C 2.172 178.626 176.519 -0.108 0.000 1.212 90 W CA 1.090 58.318 57.345 -0.196 0.000 1.271 90 W CB -0.227 29.029 29.460 -0.339 0.000 1.126 90 W HN -0.020 nan 8.180 nan 0.000 0.535 91 F N 0.491 120.349 119.950 -0.153 0.000 2.113 91 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 91 F C 2.311 177.957 175.800 -0.256 0.000 1.103 91 F CA 1.329 59.051 58.000 -0.463 0.000 1.248 91 F CB -1.432 37.123 39.000 -0.742 0.000 0.999 91 F HN -0.201 nan 8.300 nan 0.000 0.475 92 I N -0.127 120.552 120.570 0.182 0.000 2.335 92 I HA -0.323 3.847 4.170 -0.001 0.000 0.251 92 I C 2.161 178.355 176.117 0.129 0.000 1.129 92 I CA 1.347 62.796 61.300 0.247 0.000 1.402 92 I CB -0.464 37.691 38.000 0.259 0.000 1.069 92 I HN 0.125 nan 8.210 nan 0.000 0.424 93 K N 0.520 120.953 120.400 0.055 0.000 2.283 93 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 93 K C 1.474 178.086 176.600 0.020 0.000 1.048 93 K CA 0.907 57.217 56.287 0.039 0.000 0.948 93 K CB -0.101 32.414 32.500 0.024 0.000 0.742 93 K HN 0.512 nan 8.250 nan 0.000 0.458 94 G N 1.350 110.122 108.800 -0.047 0.000 2.157 94 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 94 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 94 G C 0.162 175.039 174.900 -0.037 0.000 0.979 94 G CA 0.412 45.505 45.100 -0.012 0.000 0.650 94 G HN 0.338 nan 8.290 nan 0.000 0.529 95 S N 0.211 115.775 115.700 -0.227 0.000 2.560 95 S HA 0.496 4.965 4.470 -0.001 0.000 0.284 95 S C 1.434 175.837 174.600 -0.328 0.000 1.327 95 S CA 1.424 59.487 58.200 -0.228 0.000 1.055 95 S CB 0.681 63.727 63.200 -0.257 0.000 0.868 95 S HN 1.309 nan 8.310 nan 0.000 0.506 96 T N 1.136 115.695 114.554 0.008 0.000 3.288 96 T HA 0.300 4.649 4.350 -0.001 0.000 0.293 96 T C -0.134 174.716 174.700 0.250 0.000 1.008 96 T CA -0.593 61.555 62.100 0.079 0.000 0.929 96 T CB -0.851 68.079 68.868 0.104 0.000 1.152 96 T HN 0.629 nan 8.240 nan 0.000 0.517 97 N N 0.571 119.477 118.700 0.343 0.000 2.511 97 N HA 0.539 5.278 4.740 -0.001 0.000 0.249 97 N C 1.388 177.140 175.510 0.404 0.000 0.971 97 N CA -0.256 52.988 53.050 0.323 0.000 0.938 97 N CB 1.147 39.782 38.487 0.246 0.000 1.131 97 N HN 0.197 nan 8.380 nan 0.000 0.505 98 A N 4.124 127.094 122.820 0.251 0.000 2.024 98 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 98 A C 1.939 179.486 177.584 -0.061 0.000 1.164 98 A CA 1.228 53.287 52.037 0.037 0.000 0.643 98 A CB -0.181 18.816 19.000 -0.005 0.000 0.806 98 A HN 0.765 nan 8.150 nan 0.000 0.451 99 K N -0.249 120.166 120.400 0.026 0.000 2.147 99 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 99 K C 1.736 178.330 176.600 -0.010 0.000 1.049 99 K CA 1.435 57.721 56.287 -0.001 0.000 0.936 99 K CB -0.171 32.349 32.500 0.032 0.000 0.722 99 K HN 0.639 nan 8.250 nan 0.000 0.446 100 E N 0.653 120.892 120.200 0.066 0.000 2.204 100 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 100 E C 1.891 178.450 176.600 -0.069 0.000 0.989 100 E CA 0.687 57.141 56.400 0.090 0.000 0.824 100 E CB 0.017 29.888 29.700 0.285 0.000 0.756 100 E HN 0.120 nan 8.360 nan 0.000 0.477 101 L N 0.905 121.913 121.223 -0.358 0.000 2.102 101 L HA -0.071 4.269 4.340 -0.001 0.000 0.202 101 L C 2.376 179.028 176.870 -0.363 0.000 1.076 101 L CA 1.858 56.320 54.840 -0.631 0.000 0.761 101 L CB -0.553 40.683 42.059 -1.372 0.000 0.921 101 L HN 0.016 nan 8.230 nan 0.000 0.444 102 S N -1.002 114.525 115.700 -0.288 0.000 2.399 102 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 102 S C 2.072 176.604 174.600 -0.114 0.000 1.022 102 S CA 1.155 59.248 58.200 -0.178 0.000 0.983 102 S CB -1.245 61.872 63.200 -0.139 0.000 0.803 102 S HN 0.643 nan 8.310 nan 0.000 0.480 103 S N 1.998 117.641 115.700 -0.095 0.000 2.440 103 S HA -0.009 4.461 4.470 -0.001 0.000 0.238 103 S C 1.538 176.106 174.600 -0.055 0.000 1.010 103 S CA 0.627 58.795 58.200 -0.053 0.000 0.972 103 S CB -0.429 62.755 63.200 -0.028 0.000 0.774 103 S HN 0.398 nan 8.310 nan 0.000 0.501 104 K N 1.171 121.520 120.400 -0.086 0.000 2.444 104 K HA 0.225 4.544 4.320 -0.001 0.000 0.193 104 K C 1.208 177.767 176.600 -0.068 0.000 1.024 104 K CA 0.560 56.798 56.287 -0.082 0.000 1.077 104 K CB -0.655 31.772 32.500 -0.122 0.000 0.833 104 K HN 0.611 nan 8.250 nan 0.000 0.517 105 G N 1.724 110.489 108.800 -0.058 0.000 2.289 105 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.280 105 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.280 105 G C 0.096 175.010 174.900 0.023 0.000 1.089 105 G CA 0.456 45.544 45.100 -0.020 0.000 0.939 105 G HN 0.266 nan 8.290 nan 0.000 0.499 130 D N 1.294 121.760 120.400 0.110 0.000 2.358 130 D HA 0.173 4.813 4.640 -0.001 0.000 0.258 130 D C 1.282 177.657 176.300 0.126 0.000 1.223 130 D CA -0.080 54.008 54.000 0.147 0.000 0.886 130 D CB 0.939 41.829 40.800 0.151 0.000 1.120 130 D HN 0.196 nan 8.370 nan 0.000 0.482 131 L N 3.369 124.671 121.223 0.131 0.000 2.592 131 L HA 0.230 4.570 4.340 -0.001 0.000 0.227 131 L C 1.540 178.396 176.870 -0.024 0.000 1.127 131 L CA 0.191 55.082 54.840 0.086 0.000 0.884 131 L CB -0.379 41.782 42.059 0.170 0.000 1.065 131 L HN 0.667 nan 8.230 nan 0.000 0.457 132 G N 1.290 110.021 108.800 -0.115 0.000 2.615 132 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 132 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 132 G C -2.540 171.745 174.900 -1.025 0.000 1.339 132 G CA -0.506 44.298 45.100 -0.494 0.000 0.884 132 G HN 0.041 nan 8.290 nan 0.000 0.559 133 P HA 0.359 nan 4.420 nan 0.000 0.241 133 P C 0.734 177.915 177.300 -0.198 0.000 1.760 133 P CA 0.501 63.122 63.100 -0.799 0.000 1.081 133 P CB -0.264 31.099 31.700 -0.562 0.000 1.975 134 V N -0.429 119.410 119.914 -0.125 0.000 3.403 134 V HA 0.178 4.298 4.120 -0.001 0.000 0.305 134 V C 1.652 177.823 176.094 0.129 0.000 1.060 134 V CA -0.528 61.815 62.300 0.072 0.000 1.053 134 V CB -0.507 31.377 31.823 0.101 0.000 1.198 134 V HN 0.220 nan 8.190 nan 0.000 0.447 135 Y N 1.428 121.601 120.300 -0.211 0.000 2.096 135 Y HA -0.300 4.250 4.550 -0.001 0.000 0.276 135 Y C 2.654 178.162 175.900 -0.653 0.000 1.209 135 Y CA 1.801 59.545 58.100 -0.593 0.000 1.137 135 Y CB -0.829 36.770 38.460 -1.436 0.000 0.956 135 Y HN 0.899 nan 8.280 nan 0.000 0.506 136 G N -0.400 108.210 108.800 -0.317 0.000 2.491 136 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.218 136 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.218 136 G C 1.447 176.318 174.900 -0.049 0.000 1.180 136 G CA 1.195 46.150 45.100 -0.242 0.000 0.774 136 G HN 0.477 nan 8.290 nan 0.000 0.562 137 F N 1.285 121.166 119.950 -0.115 0.000 2.134 137 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 137 F C 3.004 178.849 175.800 0.074 0.000 1.097 137 F CA 1.995 59.989 58.000 -0.010 0.000 1.264 137 F CB -0.087 38.847 39.000 -0.109 0.000 1.001 137 F HN 0.203 nan 8.300 nan 0.000 0.479 138 Q N -1.185 118.732 119.800 0.196 0.000 2.167 138 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 138 Q C 1.964 178.099 176.000 0.226 0.000 0.970 138 Q CA 1.588 57.532 55.803 0.234 0.000 0.855 138 Q CB -0.441 28.466 28.738 0.281 0.000 0.911 138 Q HN 0.486 nan 8.270 nan 0.000 0.438 139 W N 0.858 122.096 121.300 -0.103 0.000 2.388 139 W HA -0.072 4.587 4.660 -0.001 0.000 0.294 139 W C 1.890 178.317 176.519 -0.154 0.000 1.212 139 W CA 0.743 58.014 57.345 -0.124 0.000 1.271 139 W CB 0.058 29.458 29.460 -0.099 0.000 1.126 139 W HN 0.092 nan 8.180 nan 0.000 0.535 140 R N -1.671 118.808 120.500 -0.036 0.000 2.307 140 R HA 0.111 4.450 4.340 -0.001 0.000 0.200 140 R C 0.149 176.032 176.300 -0.695 0.000 0.893 140 R CA 0.661 56.546 56.100 -0.358 0.000 1.042 140 R CB -0.510 29.501 30.300 -0.481 0.000 1.059 140 R HN 0.250 nan 8.270 nan 0.000 0.530 141 H N -0.221 118.692 119.070 -0.262 0.000 2.790 141 H HA 0.162 4.717 4.556 -0.001 0.000 0.232 141 H C -0.669 174.459 175.328 -0.333 0.000 1.313 141 H CA -1.210 54.588 56.048 -0.416 0.000 1.011 141 H CB -0.274 28.950 29.762 -0.896 0.000 2.105 141 H HN -0.077 nan 8.280 nan 0.000 0.580 142 F N 2.261 122.111 119.950 -0.167 0.000 2.612 142 F HA 0.275 4.801 4.527 -0.001 0.000 0.389 142 F C 1.428 177.200 175.800 -0.047 0.000 1.055 142 F CA 1.670 59.627 58.000 -0.073 0.000 1.232 142 F CB 0.238 39.235 39.000 -0.005 0.000 1.044 142 F HN 0.591 nan 8.300 nan 0.000 0.560 143 G N 3.508 112.050 108.800 -0.430 0.000 2.241 143 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.244 143 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.244 143 G C 0.322 175.147 174.900 -0.124 0.000 0.998 143 G CA 0.068 44.885 45.100 -0.471 0.000 0.621 143 G HN 1.412 nan 8.290 nan 0.000 0.519 144 A N 0.441 123.268 122.820 0.012 0.000 2.407 144 A HA 0.581 4.901 4.320 -0.001 0.000 0.248 144 A C 0.504 178.291 177.584 0.339 0.000 1.082 144 A CA 0.713 52.849 52.037 0.164 0.000 0.785 144 A CB 0.375 19.482 19.000 0.179 0.000 1.020 144 A HN 0.710 nan 8.150 nan 0.000 0.489 145 E N 1.072 121.432 120.200 0.268 0.000 2.316 145 E HA 0.170 4.519 4.350 -0.001 0.000 0.275 145 E C -1.201 175.587 176.600 0.314 0.000 1.029 145 E CA -0.230 56.307 56.400 0.228 0.000 0.871 145 E CB 0.344 30.119 29.700 0.126 0.000 1.022 145 E HN 0.572 nan 8.360 nan 0.000 0.418 146 Y N 4.592 124.890 120.300 -0.004 0.000 2.319 146 Y HA 0.167 4.717 4.550 -0.001 0.000 0.328 146 Y C 0.521 176.411 175.900 -0.016 0.000 1.133 146 Y CA 0.181 58.140 58.100 -0.236 0.000 1.265 146 Y CB 0.797 38.910 38.460 -0.577 0.000 1.218 146 Y HN 0.615 nan 8.280 nan 0.000 0.508 147 R N 1.789 121.884 120.500 -0.675 0.000 1.889 147 R HA 0.261 4.600 4.340 -0.001 0.000 0.134 147 R C -0.905 174.937 176.300 -0.764 0.000 2.065 147 R CA 0.159 55.974 56.100 -0.476 0.000 1.705 147 R CB 0.094 30.255 30.300 -0.231 0.000 1.387 147 R HN 0.758 nan 8.270 nan 0.000 0.484 148 D N -0.621 119.465 120.400 -0.523 0.000 2.581 148 D HA 0.116 4.756 4.640 -0.001 0.000 0.232 148 D C 0.594 176.857 176.300 -0.062 0.000 1.143 148 D CA -0.707 53.110 54.000 -0.304 0.000 0.881 148 D CB 0.929 41.658 40.800 -0.118 0.000 1.500 148 D HN 0.272 nan 8.370 nan 0.000 0.458 149 M N -0.952 118.723 119.600 0.125 0.000 2.706 149 M HA 0.006 4.485 4.480 -0.001 0.000 0.253 149 M C 0.204 176.614 176.300 0.183 0.000 1.063 149 M CA 1.213 56.653 55.300 0.233 0.000 1.067 149 M CB -0.265 32.468 32.600 0.221 0.000 1.423 149 M HN 0.258 nan 8.290 nan 0.000 0.530 150 E N 0.704 120.965 120.200 0.102 0.000 2.372 150 E HA 0.218 4.567 4.350 -0.001 0.000 0.201 150 E C 0.350 176.953 176.600 0.006 0.000 0.938 150 E CA 0.168 56.604 56.400 0.061 0.000 0.944 150 E CB 0.271 29.985 29.700 0.023 0.000 0.937 150 E HN 0.455 nan 8.360 nan 0.000 0.495 151 S N 2.157 117.813 115.700 -0.073 0.000 2.550 151 S HA -0.059 4.410 4.470 -0.001 0.000 0.285 151 S C 0.264 174.621 174.600 -0.405 0.000 1.326 151 S CA 0.232 58.234 58.200 -0.330 0.000 1.037 151 S CB 0.505 63.325 63.200 -0.632 0.000 0.838 151 S HN 0.112 nan 8.310 nan 0.000 0.519 152 D N 0.770 120.912 120.400 -0.430 0.000 2.317 152 D HA 0.176 4.816 4.640 -0.001 0.000 0.234 152 D C -0.783 175.262 176.300 -0.425 0.000 1.112 152 D CA -0.344 53.496 54.000 -0.268 0.000 0.840 152 D CB 0.382 41.100 40.800 -0.137 0.000 1.078 152 D HN 0.556 nan 8.370 nan 0.000 0.486 153 Y N 1.273 121.486 120.300 -0.144 0.000 2.607 153 Y HA 0.161 4.711 4.550 -0.001 0.000 0.266 153 Y C 1.158 176.927 175.900 -0.219 0.000 1.178 153 Y CA -0.576 57.347 58.100 -0.295 0.000 1.226 153 Y CB 0.235 38.270 38.460 -0.708 0.000 1.144 153 Y HN 0.168 nan 8.280 nan 0.000 0.528 154 S N 0.686 116.416 115.700 0.050 0.000 2.558 154 S HA 0.198 4.667 4.470 -0.001 0.000 0.293 154 S C 1.499 176.163 174.600 0.106 0.000 1.292 154 S CA 0.996 59.268 58.200 0.121 0.000 1.063 154 S CB 0.206 63.450 63.200 0.073 0.000 0.831 154 S HN 0.895 nan 8.310 nan 0.000 0.499 155 G N 2.511 111.395 108.800 0.140 0.000 2.205 155 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.269 155 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.269 155 G C -0.082 174.882 174.900 0.106 0.000 0.977 155 G CA 0.420 45.582 45.100 0.102 0.000 0.652 155 G HN 0.705 nan 8.290 nan 0.000 0.539 156 Q N -0.020 119.867 119.800 0.143 0.000 2.257 156 Q HA 0.524 4.864 4.340 -0.001 0.000 0.255 156 Q C 0.779 176.875 176.000 0.159 0.000 0.920 156 Q CA 0.069 55.949 55.803 0.127 0.000 0.927 156 Q CB 1.622 30.439 28.738 0.131 0.000 1.229 156 Q HN 1.489 nan 8.270 nan 0.000 0.433 157 G N 0.398 109.247 108.800 0.081 0.000 2.828 157 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.463 157 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.463 157 G C -0.748 174.179 174.900 0.046 0.000 1.394 157 G CA -0.854 44.265 45.100 0.033 0.000 0.862 157 G HN 0.487 nan 8.290 nan 0.000 0.540 158 V N 0.954 120.895 119.914 0.045 0.000 2.465 158 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 158 V C 0.341 176.491 176.094 0.093 0.000 1.045 158 V CA 0.013 62.371 62.300 0.096 0.000 0.938 158 V CB 1.730 33.661 31.823 0.181 0.000 0.986 158 V HN 0.769 nan 8.190 nan 0.000 0.467 159 D N 3.992 124.411 120.400 0.031 0.000 2.517 159 D HA 0.141 4.780 4.640 -0.001 0.000 0.220 159 D C 1.279 177.575 176.300 -0.007 0.000 1.158 159 D CA 0.079 54.063 54.000 -0.026 0.000 0.992 159 D CB 0.792 41.565 40.800 -0.045 0.000 1.058 159 D HN 0.609 nan 8.370 nan 0.000 0.516 160 Q N 1.210 121.012 119.800 0.004 0.000 2.112 160 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 160 Q C 1.752 177.687 176.000 -0.108 0.000 0.987 160 Q CA 1.059 56.831 55.803 -0.051 0.000 0.858 160 Q CB 0.072 28.726 28.738 -0.140 0.000 0.905 160 Q HN 0.414 nan 8.270 nan 0.000 0.420 161 L N 1.010 122.156 121.223 -0.129 0.000 1.994 161 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 161 L C 2.367 179.175 176.870 -0.104 0.000 1.071 161 L CA 2.094 56.842 54.840 -0.154 0.000 0.745 161 L CB -0.717 41.294 42.059 -0.080 0.000 0.892 161 L HN 0.133 nan 8.230 nan 0.000 0.431 162 Q N -0.325 119.441 119.800 -0.057 0.000 2.167 162 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 162 Q C 2.444 178.416 176.000 -0.047 0.000 0.970 162 Q CA 1.726 57.504 55.803 -0.042 0.000 0.855 162 Q CB -0.283 28.443 28.738 -0.021 0.000 0.911 162 Q HN 0.510 nan 8.270 nan 0.000 0.438 163 R N -1.100 119.374 120.500 -0.042 0.000 2.081 163 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 163 R C 1.951 178.221 176.300 -0.049 0.000 1.131 163 R CA 1.341 57.423 56.100 -0.029 0.000 0.960 163 R CB -0.221 30.075 30.300 -0.006 0.000 0.856 163 R HN 0.206 nan 8.270 nan 0.000 0.436 164 V N 1.089 120.953 119.914 -0.084 0.000 2.295 164 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 164 V C 2.267 178.271 176.094 -0.150 0.000 1.049 164 V CA 1.998 64.225 62.300 -0.121 0.000 1.024 164 V CB -0.308 31.383 31.823 -0.220 0.000 0.648 164 V HN 0.343 nan 8.190 nan 0.000 0.447 165 I N -0.047 120.432 120.570 -0.151 0.000 2.226 165 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 165 I C 2.227 178.301 176.117 -0.072 0.000 1.100 165 I CA 1.572 62.801 61.300 -0.119 0.000 1.374 165 I CB -0.491 37.460 38.000 -0.082 0.000 1.057 165 I HN 0.314 nan 8.210 nan 0.000 0.413 166 D N 0.380 120.748 120.400 -0.054 0.000 2.117 166 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 166 D C 2.258 178.539 176.300 -0.033 0.000 0.982 166 D CA 1.517 55.496 54.000 -0.035 0.000 0.828 166 D CB -0.358 40.428 40.800 -0.023 0.000 0.967 166 D HN 0.254 nan 8.370 nan 0.000 0.464 167 T N 0.960 115.494 114.554 -0.034 0.000 2.777 167 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 167 T C 2.218 176.899 174.700 -0.031 0.000 1.040 167 T CA 0.485 62.571 62.100 -0.025 0.000 1.141 167 T CB -0.161 68.699 68.868 -0.014 0.000 0.868 167 T HN 0.158 nan 8.240 nan 0.000 0.444 168 I N 1.684 122.226 120.570 -0.046 0.000 2.208 168 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 168 I C 2.524 178.615 176.117 -0.043 0.000 1.097 168 I CA 1.341 62.612 61.300 -0.048 0.000 1.363 168 I CB -0.331 37.626 38.000 -0.072 0.000 1.051 168 I HN 0.363 nan 8.210 nan 0.000 0.413 169 K N 0.279 120.655 120.400 -0.041 0.000 2.426 169 K HA 0.030 4.349 4.320 -0.001 0.000 0.193 169 K C 1.484 178.067 176.600 -0.029 0.000 1.028 169 K CA 1.356 57.623 56.287 -0.034 0.000 1.047 169 K CB -0.223 32.257 32.500 -0.032 0.000 0.821 169 K HN 0.387 nan 8.250 nan 0.000 0.513 170 T N -2.522 112.016 114.554 -0.027 0.000 2.990 170 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 170 T C 0.470 175.157 174.700 -0.022 0.000 1.041 170 T CA -0.251 61.836 62.100 -0.022 0.000 1.010 170 T CB -0.096 68.762 68.868 -0.017 0.000 1.003 170 T HN 0.330 nan 8.240 nan 0.000 0.499 171 N N 1.158 119.843 118.700 -0.026 0.000 3.029 171 N HA 0.149 4.888 4.740 -0.001 0.000 0.198 171 N C -2.551 172.936 175.510 -0.038 0.000 1.444 171 N CA -0.966 52.066 53.050 -0.029 0.000 0.784 171 N CB 1.556 40.031 38.487 -0.021 0.000 1.539 171 N HN -0.063 nan 8.380 nan 0.000 0.582 172 P HA -0.100 nan 4.420 nan 0.000 0.220 172 P C 0.175 177.414 177.300 -0.102 0.000 1.144 172 P CA 1.110 64.169 63.100 -0.068 0.000 0.800 172 P CB 0.376 32.034 31.700 -0.071 0.000 0.772 173 D N -0.773 119.574 120.400 -0.089 0.000 2.347 173 D HA -0.030 4.610 4.640 -0.001 0.000 0.213 173 D C 0.658 176.914 176.300 -0.072 0.000 0.985 173 D CA 0.417 54.354 54.000 -0.105 0.000 0.879 173 D CB -0.732 40.024 40.800 -0.074 0.000 0.919 173 D HN 0.142 nan 8.370 nan 0.000 0.526 174 D N 0.712 121.086 120.400 -0.043 0.000 2.571 174 D HA -0.058 4.581 4.640 -0.001 0.000 0.231 174 D C 0.837 177.140 176.300 0.006 0.000 1.133 174 D CA 0.294 54.286 54.000 -0.014 0.000 0.862 174 D CB 0.650 41.448 40.800 -0.004 0.000 1.179 174 D HN 0.049 nan 8.370 nan 0.000 0.474 175 R N 2.465 122.976 120.500 0.019 0.000 2.359 175 R HA 0.133 4.473 4.340 -0.001 0.000 0.231 175 R C 0.752 177.074 176.300 0.036 0.000 0.913 175 R CA 0.134 56.259 56.100 0.041 0.000 1.075 175 R CB 0.550 30.871 30.300 0.034 0.000 1.087 175 R HN 0.218 nan 8.270 nan 0.000 0.515 176 R N 0.538 121.057 120.500 0.031 0.000 2.652 176 R HA 0.269 4.609 4.340 -0.001 0.000 0.372 176 R C -0.217 176.107 176.300 0.040 0.000 1.104 176 R CA -0.129 55.987 56.100 0.028 0.000 1.072 176 R CB 0.544 30.858 30.300 0.022 0.000 1.367 176 R HN 0.066 nan 8.270 nan 0.000 0.577 177 I N 2.321 122.932 120.570 0.068 0.000 2.268 177 I HA 0.146 4.316 4.170 -0.001 0.000 0.298 177 I C -0.174 176.030 176.117 0.144 0.000 1.185 177 I CA 0.428 61.794 61.300 0.110 0.000 1.548 177 I CB -0.274 37.819 38.000 0.155 0.000 1.492 177 I HN 0.046 nan 8.210 nan 0.000 0.711 178 I N 4.582 125.192 120.570 0.068 0.000 2.569 178 I HA 0.491 4.661 4.170 -0.001 0.000 0.296 178 I C -0.130 175.970 176.117 -0.028 0.000 1.028 178 I CA -0.477 60.829 61.300 0.010 0.000 1.082 178 I CB 2.323 40.301 38.000 -0.036 0.000 1.264 178 I HN 0.442 nan 8.210 nan 0.000 0.429 182 W N 1.363 122.672 121.300 0.016 0.000 2.719 182 W HA 0.404 5.064 4.660 -0.000 0.000 0.352 182 W C -0.054 176.624 176.519 0.265 0.000 1.085 182 W CA -0.737 56.714 57.345 0.177 0.000 1.187 182 W CB 1.847 31.402 29.460 0.158 0.000 1.417 182 W HN 0.810 nan 8.180 nan 0.000 0.557 183 N N 2.412 121.385 118.700 0.454 0.000 2.408 183 N HA 0.136 4.875 4.740 -0.001 0.000 0.257 183 N C -1.719 173.949 175.510 0.263 0.000 1.064 183 N CA -1.501 51.720 53.050 0.285 0.000 0.952 183 N CB 1.628 40.217 38.487 0.171 0.000 1.093 183 N HN -0.077 nan 8.380 nan 0.000 0.490 184 P HA -0.214 nan 4.420 nan 0.000 0.218 184 P C 1.239 178.599 177.300 0.100 0.000 1.152 184 P CA 1.336 64.510 63.100 0.123 0.000 0.857 184 P CB 0.195 31.929 31.700 0.056 0.000 0.787 185 R N -0.073 120.487 120.500 0.099 0.000 2.139 185 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 185 R C 1.328 177.689 176.300 0.101 0.000 1.145 185 R CA 1.873 58.023 56.100 0.083 0.000 0.976 185 R CB -0.577 29.768 30.300 0.074 0.000 0.866 185 R HN 0.150 nan 8.270 nan 0.000 0.449 186 D N 0.292 120.781 120.400 0.147 0.000 2.317 186 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 186 D C 1.920 178.307 176.300 0.144 0.000 0.966 186 D CA 0.529 54.628 54.000 0.165 0.000 0.876 186 D CB 0.056 41.002 40.800 0.244 0.000 0.927 186 D HN 0.308 nan 8.370 nan 0.000 0.519 187 L N 1.484 122.778 121.223 0.118 0.000 1.989 187 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 187 L C -0.210 176.686 176.870 0.044 0.000 1.071 187 L CA 1.388 56.262 54.840 0.057 0.000 0.749 187 L CB -1.956 40.116 42.059 0.023 0.000 0.890 187 L HN 0.101 nan 8.230 nan 0.000 0.431 188 P HA -0.082 nan 4.420 nan 0.000 0.236 188 P C 1.886 179.213 177.300 0.044 0.000 1.177 188 P CA 0.929 64.052 63.100 0.038 0.000 0.773 188 P CB 0.213 31.935 31.700 0.036 0.000 0.878 189 L N -0.951 120.307 121.223 0.058 0.000 2.046 189 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 189 L C 1.705 178.609 176.870 0.057 0.000 1.077 189 L CA 1.304 56.180 54.840 0.060 0.000 0.747 189 L CB -0.340 41.765 42.059 0.076 0.000 0.896 189 L HN 0.126 nan 8.230 nan 0.000 0.432 190 M N -3.372 116.265 119.600 0.062 0.000 2.833 190 M HA 0.566 5.046 4.480 -0.001 0.000 0.270 190 M C -1.373 174.960 176.300 0.055 0.000 1.209 190 M CA -0.936 54.398 55.300 0.057 0.000 0.826 190 M CB 1.751 34.391 32.600 0.067 0.000 1.657 190 M HN -0.265 nan 8.290 nan 0.000 0.492 191 A N 1.707 124.555 122.820 0.047 0.000 2.409 191 A HA 0.618 4.937 4.320 -0.001 0.000 0.262 191 A C 0.459 178.079 177.584 0.060 0.000 1.113 191 A CA -0.470 51.592 52.037 0.041 0.000 0.790 191 A CB -0.334 18.685 19.000 0.032 0.000 1.046 191 A HN 1.173 nan 8.150 nan 0.000 0.496 192 L N 1.646 122.902 121.223 0.056 0.000 3.823 192 L HA -0.125 4.215 4.340 -0.001 0.000 0.525 192 L C -1.896 175.072 176.870 0.164 0.000 1.247 192 L CA -0.327 54.570 54.840 0.095 0.000 0.776 192 L CB -1.752 40.361 42.059 0.090 0.000 1.443 192 L HN 0.650 nan 8.230 nan 0.000 0.831 193 P HA 0.305 nan 4.420 nan 0.000 0.274 193 P C -2.078 175.499 177.300 0.461 0.000 1.231 193 P CA -1.019 62.248 63.100 0.278 0.000 0.790 193 P CB 0.431 32.295 31.700 0.272 0.000 0.951 197 A N 0.654 123.365 122.820 -0.183 0.000 2.587 197 A HA 0.686 5.006 4.320 -0.001 0.000 0.293 197 A C -1.599 175.866 177.584 -0.199 0.000 1.087 197 A CA -0.123 51.823 52.037 -0.152 0.000 0.692 197 A CB 1.474 20.484 19.000 0.017 0.000 1.291 197 A HN 0.660 nan 8.150 nan 0.000 0.407 201 F N 2.455 122.425 119.950 0.032 0.000 2.403 201 F HA 0.677 5.203 4.527 -0.000 0.000 0.326 201 F C -0.398 175.490 175.800 0.148 0.000 1.081 201 F CA -0.394 57.652 58.000 0.076 0.000 1.041 201 F CB 1.286 40.311 39.000 0.042 0.000 1.234 201 F HN 0.512 nan 8.300 nan 0.000 0.503 202 Y N 0.692 121.096 120.300 0.173 0.000 2.482 202 Y HA 0.670 5.220 4.550 -0.001 0.000 0.334 202 Y C -2.043 173.905 175.900 0.081 0.000 1.091 202 Y CA -0.968 57.182 58.100 0.085 0.000 1.027 202 Y CB 1.547 40.026 38.460 0.030 0.000 1.306 202 Y HN 0.354 nan 8.280 nan 0.000 0.446 203 V N 6.539 126.273 119.914 -0.299 0.000 2.656 203 V HA 0.825 4.944 4.120 -0.001 0.000 0.307 203 V C -1.228 174.623 176.094 -0.406 0.000 1.051 203 V CA -0.837 61.333 62.300 -0.218 0.000 0.893 203 V CB 1.570 33.323 31.823 -0.117 0.000 0.999 203 V HN 0.655 nan 8.190 nan 0.000 0.426 204 V N 4.214 124.018 119.914 -0.184 0.000 2.966 204 V HA 0.436 4.555 4.120 -0.001 0.000 0.288 204 V C -0.052 176.028 176.094 -0.024 0.000 1.380 204 V CA -0.465 61.757 62.300 -0.131 0.000 0.966 204 V CB 2.003 33.762 31.823 -0.106 0.000 1.115 204 V HN 1.037 nan 8.190 nan 0.000 0.436 205 N N 3.759 122.444 118.700 -0.025 0.000 2.735 205 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 205 N C 0.481 175.988 175.510 -0.005 0.000 1.083 205 N CA 0.608 53.655 53.050 -0.006 0.000 0.703 205 N CB -0.702 37.793 38.487 0.013 0.000 1.005 205 N HN 0.989 nan 8.380 nan 0.000 0.550 206 S N -1.850 113.840 115.700 -0.017 0.000 3.380 206 S HA -0.224 4.245 4.470 -0.001 0.000 0.300 206 S C -0.228 174.370 174.600 -0.005 0.000 1.255 206 S CA 1.386 59.577 58.200 -0.016 0.000 0.963 206 S CB -0.651 62.540 63.200 -0.015 0.000 1.106 206 S HN 0.597 nan 8.310 nan 0.000 0.629 207 E N 0.025 120.232 120.200 0.011 0.000 2.187 207 E HA 0.537 4.886 4.350 -0.001 0.000 0.268 207 E C -0.629 176.010 176.600 0.066 0.000 0.896 207 E CA -0.851 55.569 56.400 0.033 0.000 0.766 207 E CB 1.671 31.402 29.700 0.051 0.000 1.142 207 E HN 0.172 nan 8.360 nan 0.000 0.408 208 L N 2.226 123.491 121.223 0.070 0.000 2.264 208 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 208 L C -0.787 176.195 176.870 0.187 0.000 1.044 208 L CA 0.141 55.059 54.840 0.130 0.000 0.807 208 L CB 1.302 43.422 42.059 0.101 0.000 1.192 208 L HN 0.332 nan 8.230 nan 0.000 0.425 209 S N 3.488 119.345 115.700 0.262 0.000 2.648 209 S HA 0.723 5.192 4.470 -0.001 0.000 0.305 209 S C -1.269 173.466 174.600 0.226 0.000 1.094 209 S CA -0.600 57.731 58.200 0.219 0.000 0.983 209 S CB 1.646 64.935 63.200 0.149 0.000 1.101 209 S HN 0.845 nan 8.310 nan 0.000 0.514 210 C N 2.048 121.419 119.300 0.119 0.000 2.686 210 C HA 0.686 5.146 4.460 -0.001 0.000 0.318 210 C C -1.216 173.680 174.990 -0.157 0.000 1.160 210 C CA -0.366 58.595 59.018 -0.095 0.000 1.396 210 C CB 0.904 28.636 27.740 -0.014 0.000 1.924 210 C HN 0.974 nan 8.230 nan 0.000 0.471 211 Q N 4.081 123.705 119.800 -0.294 0.000 2.333 211 Q HA 0.655 4.995 4.340 -0.001 0.000 0.268 211 Q C -1.578 174.254 176.000 -0.279 0.000 1.007 211 Q CA -0.621 54.996 55.803 -0.309 0.000 0.810 211 Q CB 1.628 30.221 28.738 -0.240 0.000 1.264 211 Q HN 0.820 nan 8.270 nan 0.000 0.452 212 L N 5.159 126.217 121.223 -0.276 0.000 2.272 212 L HA 0.421 4.761 4.340 -0.001 0.000 0.289 212 L C -1.871 174.950 176.870 -0.082 0.000 1.032 212 L CA -0.380 54.332 54.840 -0.214 0.000 0.810 212 L CB 0.860 42.775 42.059 -0.241 0.000 1.205 212 L HN 0.676 nan 8.230 nan 0.000 0.422 213 Y N 4.514 124.704 120.300 -0.184 0.000 2.331 213 Y HA 0.542 5.091 4.550 -0.001 0.000 0.338 213 Y C -0.702 175.106 175.900 -0.153 0.000 0.976 213 Y CA -0.349 57.663 58.100 -0.146 0.000 1.137 213 Y CB 1.020 39.379 38.460 -0.168 0.000 1.172 213 Y HN 0.670 nan 8.280 nan 0.000 0.478 214 Q N 5.720 125.296 119.800 -0.373 0.000 2.333 214 Q HA 0.322 4.661 4.340 -0.001 0.000 0.267 214 Q C 0.826 176.599 176.000 -0.378 0.000 1.012 214 Q CA -0.857 54.772 55.803 -0.289 0.000 0.824 214 Q CB 2.350 31.029 28.738 -0.100 0.000 1.290 214 Q HN 0.863 nan 8.270 nan 0.000 0.449 215 R N 1.215 121.563 120.500 -0.252 0.000 2.133 215 R HA -0.153 4.187 4.340 -0.001 0.000 0.247 215 R C 0.142 176.464 176.300 0.036 0.000 1.151 215 R CA 1.843 57.932 56.100 -0.019 0.000 0.971 215 R CB 0.249 30.534 30.300 -0.024 0.000 0.866 215 R HN 0.664 nan 8.270 nan 0.000 0.447 216 S N -2.620 113.105 115.700 0.041 0.000 2.570 216 S HA 0.653 5.122 4.470 -0.001 0.000 0.270 216 S C -0.693 174.012 174.600 0.176 0.000 1.149 216 S CA -0.545 57.767 58.200 0.186 0.000 0.837 216 S CB 2.085 65.489 63.200 0.340 0.000 1.124 216 S HN 0.223 nan 8.310 nan 0.000 0.465 217 G N 0.366 109.218 108.800 0.086 0.000 2.739 217 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 217 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 217 G C -1.657 173.031 174.900 -0.354 0.000 1.478 217 G CA -0.556 44.534 45.100 -0.016 0.000 1.062 217 G HN 0.700 nan 8.290 nan 0.000 0.532 218 D N 3.744 124.071 120.400 -0.123 0.000 2.435 218 D HA 0.071 4.711 4.640 -0.001 0.000 0.230 218 D C 1.719 178.045 176.300 0.043 0.000 1.215 218 D CA -0.545 53.400 54.000 -0.092 0.000 0.947 218 D CB 0.645 41.633 40.800 0.313 0.000 1.048 218 D HN 0.125 nan 8.370 nan 0.000 0.512 219 M N 2.453 122.027 119.600 -0.043 0.000 2.106 219 M HA -0.072 4.407 4.480 -0.001 0.000 0.259 219 M C 1.973 178.449 176.300 0.293 0.000 1.068 219 M CA 1.265 56.646 55.300 0.136 0.000 1.100 219 M CB -1.212 31.406 32.600 0.030 0.000 1.351 219 M HN 0.472 nan 8.290 nan 0.000 0.404 220 G N -0.584 108.391 108.800 0.291 0.000 2.394 220 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.214 220 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.214 220 G C 1.695 176.691 174.900 0.161 0.000 1.176 220 G CA 0.299 45.560 45.100 0.267 0.000 0.786 220 G HN 0.379 nan 8.290 nan 0.000 0.533 221 L N -0.259 121.068 121.223 0.174 0.000 2.269 221 L HA 0.250 4.590 4.340 -0.001 0.000 0.200 221 L C 3.034 179.985 176.870 0.136 0.000 1.069 221 L CA 0.806 55.706 54.840 0.100 0.000 0.804 221 L CB -0.189 41.917 42.059 0.079 0.000 0.987 221 L HN 0.307 nan 8.230 nan 0.000 0.468 222 G N -0.616 108.293 108.800 0.181 0.000 2.396 222 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.214 222 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.214 222 G C 1.541 176.619 174.900 0.298 0.000 1.166 222 G CA 0.624 45.852 45.100 0.213 0.000 0.793 222 G HN 0.100 nan 8.290 nan 0.000 0.533 223 V N 2.140 122.229 119.914 0.290 0.000 2.255 223 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 223 V C 0.396 176.624 176.094 0.222 0.000 1.051 223 V CA 2.406 64.913 62.300 0.345 0.000 1.018 223 V CB -1.181 30.862 31.823 0.367 0.000 0.641 223 V HN 0.275 nan 8.190 nan 0.000 0.445 224 P HA -0.187 nan 4.420 nan 0.000 0.215 224 P C 1.736 179.074 177.300 0.063 0.000 1.153 224 P CA 1.530 64.586 63.100 -0.074 0.000 0.853 224 P CB -0.136 31.490 31.700 -0.123 0.000 0.788 225 F N 0.534 120.500 119.950 0.026 0.000 2.102 225 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 225 F C 1.791 177.605 175.800 0.024 0.000 1.105 225 F CA 1.769 59.792 58.000 0.038 0.000 1.239 225 F CB -0.827 38.212 39.000 0.065 0.000 0.991 225 F HN -0.124 nan 8.300 nan 0.000 0.474 226 N N 0.180 119.058 118.700 0.296 0.000 2.270 226 N HA -0.112 4.628 4.740 -0.001 0.000 0.181 226 N C 1.940 177.450 175.510 -0.001 0.000 1.016 226 N CA 1.118 54.310 53.050 0.237 0.000 0.870 226 N CB -0.081 38.651 38.487 0.407 0.000 0.979 226 N HN 0.293 nan 8.380 nan 0.000 0.431 227 I N 1.099 121.623 120.570 -0.076 0.000 2.179 227 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 227 I C 2.456 178.266 176.117 -0.513 0.000 1.088 227 I CA 0.913 62.045 61.300 -0.279 0.000 1.357 227 I CB -0.302 37.550 38.000 -0.246 0.000 1.051 227 I HN 0.173 nan 8.210 nan 0.000 0.409 228 A N -0.402 122.213 122.820 -0.342 0.000 1.898 228 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 228 A C 2.475 179.950 177.584 -0.182 0.000 1.181 228 A CA 2.064 53.965 52.037 -0.226 0.000 0.620 228 A CB -0.779 18.202 19.000 -0.033 0.000 0.819 228 A HN 0.398 nan 8.150 nan 0.000 0.442 229 S N -1.460 114.030 115.700 -0.350 0.000 2.353 229 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 229 S C 1.903 176.259 174.600 -0.408 0.000 1.035 229 S CA 1.800 59.748 58.200 -0.419 0.000 1.025 229 S CB -0.531 62.408 63.200 -0.436 0.000 0.902 229 S HN 0.606 nan 8.310 nan 0.000 0.440 230 Y N 1.361 121.471 120.300 -0.316 0.000 2.457 230 Y HA 0.265 4.814 4.550 -0.001 0.000 0.292 230 Y C 2.558 178.184 175.900 -0.458 0.000 1.125 230 Y CA 0.512 58.409 58.100 -0.338 0.000 1.254 230 Y CB -0.581 37.647 38.460 -0.388 0.000 1.012 230 Y HN 0.378 nan 8.280 nan 0.000 0.555 231 A N -0.278 122.196 122.820 -0.577 0.000 1.930 231 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 231 A C 2.103 179.773 177.584 0.143 0.000 1.175 231 A CA 1.387 53.191 52.037 -0.388 0.000 0.627 231 A CB -0.835 17.669 19.000 -0.826 0.000 0.815 231 A HN 0.410 nan 8.150 nan 0.000 0.443 232 L N -0.683 120.660 121.223 0.200 0.000 2.056 232 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 232 L C 2.166 179.103 176.870 0.112 0.000 1.078 232 L CA 1.916 56.896 54.840 0.234 0.000 0.749 232 L CB -0.686 41.361 42.059 -0.020 0.000 0.901 232 L HN 0.320 nan 8.230 nan 0.000 0.433 233 L N -0.733 120.524 121.223 0.057 0.000 2.046 233 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 233 L C 2.269 179.262 176.870 0.205 0.000 1.077 233 L CA 2.465 57.371 54.840 0.110 0.000 0.747 233 L CB -1.142 41.011 42.059 0.158 0.000 0.896 233 L HN 0.351 nan 8.230 nan 0.000 0.432 234 T N -1.551 113.175 114.554 0.287 0.000 2.746 234 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 234 T C 1.705 176.551 174.700 0.244 0.000 1.039 234 T CA 1.858 64.153 62.100 0.325 0.000 1.142 234 T CB -0.518 68.552 68.868 0.336 0.000 0.866 234 T HN 0.367 nan 8.240 nan 0.000 0.444 235 Y N 1.089 121.489 120.300 0.165 0.000 2.181 235 Y HA -0.092 4.458 4.550 -0.001 0.000 0.288 235 Y C 2.545 178.543 175.900 0.162 0.000 1.146 235 Y CA 1.254 59.459 58.100 0.176 0.000 1.164 235 Y CB -0.343 38.241 38.460 0.208 0.000 0.982 235 Y HN 0.155 nan 8.280 nan 0.000 0.515 236 M N -0.760 118.979 119.600 0.232 0.000 2.067 236 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 236 M C 2.102 178.574 176.300 0.287 0.000 1.069 236 M CA 1.807 57.169 55.300 0.104 0.000 1.117 236 M CB -0.567 31.964 32.600 -0.115 0.000 1.334 236 M HN 0.220 nan 8.290 nan 0.000 0.407 237 I N 0.294 120.964 120.570 0.165 0.000 2.208 237 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 237 I C 2.715 178.883 176.117 0.085 0.000 1.097 237 I CA 1.258 62.602 61.300 0.072 0.000 1.363 237 I CB -0.611 37.303 38.000 -0.143 0.000 1.051 237 I HN 0.288 nan 8.210 nan 0.000 0.413 238 A N -0.081 122.799 122.820 0.099 0.000 1.933 238 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 238 A C 2.343 179.990 177.584 0.105 0.000 1.175 238 A CA 1.672 53.747 52.037 0.064 0.000 0.628 238 A CB -0.972 18.034 19.000 0.009 0.000 0.814 238 A HN 0.507 nan 8.150 nan 0.000 0.444 239 H N 0.949 120.093 119.070 0.123 0.000 2.293 239 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 239 H C 1.999 177.408 175.328 0.134 0.000 1.082 239 H CA 2.062 58.209 56.048 0.165 0.000 1.308 239 H CB -0.262 29.689 29.762 0.315 0.000 1.375 239 H HN 0.594 nan 8.280 nan 0.000 0.495 240 I N 0.325 121.085 120.570 0.317 0.000 2.756 240 I HA -0.080 4.090 4.170 -0.001 0.000 0.262 240 I C 1.593 177.728 176.117 0.030 0.000 1.225 240 I CA 1.631 63.026 61.300 0.158 0.000 1.472 240 I CB -0.333 37.766 38.000 0.166 0.000 1.094 240 I HN 0.167 nan 8.210 nan 0.000 0.454 241 T N -2.429 112.135 114.554 0.017 0.000 3.105 241 T HA 0.451 4.801 4.350 -0.001 0.000 0.253 241 T C 1.447 176.124 174.700 -0.039 0.000 1.047 241 T CA 0.173 62.262 62.100 -0.020 0.000 0.944 241 T CB 0.130 68.983 68.868 -0.026 0.000 1.016 241 T HN 0.654 nan 8.240 nan 0.000 0.544 242 G N 1.493 110.254 108.800 -0.065 0.000 2.225 242 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.267 242 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.267 242 G C -0.120 174.748 174.900 -0.055 0.000 1.024 242 G CA 0.551 45.603 45.100 -0.080 0.000 0.784 242 G HN 0.656 nan 8.290 nan 0.000 0.507 243 L N -1.381 119.819 121.223 -0.039 0.000 2.313 243 L HA 0.640 4.980 4.340 -0.001 0.000 0.268 243 L C 0.584 177.435 176.870 -0.031 0.000 1.010 243 L CA -1.219 53.604 54.840 -0.028 0.000 0.814 243 L CB 1.436 43.486 42.059 -0.016 0.000 1.304 243 L HN -0.032 nan 8.230 nan 0.000 0.441 244 K N 1.170 121.551 120.400 -0.031 0.000 2.130 244 K HA 0.401 4.720 4.320 -0.001 0.000 0.268 244 K C -2.485 174.071 176.600 -0.073 0.000 0.983 244 K CA -1.692 54.563 56.287 -0.053 0.000 0.893 244 K CB 1.045 33.527 32.500 -0.030 0.000 1.066 244 K HN 0.192 nan 8.250 nan 0.000 0.450 245 P HA -0.024 nan 4.420 nan 0.000 0.268 245 P C -0.121 177.141 177.300 -0.064 0.000 1.204 245 P CA 0.112 63.095 63.100 -0.195 0.000 0.768 245 P CB 1.141 32.480 31.700 -0.603 0.000 0.842 246 G N 2.268 111.080 108.800 0.021 0.000 2.534 246 G HA2 0.135 4.095 3.960 -0.001 0.000 0.224 246 G HA3 0.135 4.095 3.960 -0.001 0.000 0.224 246 G C -0.447 174.495 174.900 0.070 0.000 1.822 246 G CA 0.219 45.352 45.100 0.054 0.000 0.805 246 G HN 0.395 nan 8.290 nan 0.000 0.649 247 D N -1.046 119.406 120.400 0.088 0.000 2.490 247 D HA 0.497 5.137 4.640 -0.001 0.000 0.232 247 D C -1.773 174.619 176.300 0.154 0.000 1.053 247 D CA -0.401 53.653 54.000 0.090 0.000 0.914 247 D CB 2.759 43.566 40.800 0.012 0.000 1.431 247 D HN 0.068 nan 8.370 nan 0.000 0.483 248 F N 1.781 121.755 119.950 0.040 0.000 2.460 248 F HA 0.514 5.041 4.527 -0.001 0.000 0.341 248 F C -1.415 174.422 175.800 0.063 0.000 1.130 248 F CA -0.836 57.187 58.000 0.038 0.000 0.962 248 F CB 0.568 39.589 39.000 0.035 0.000 1.171 248 F HN 0.089 nan 8.300 nan 0.000 0.436 249 I N 6.084 126.181 120.570 -0.788 0.000 2.354 249 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 249 I C -0.571 175.010 176.117 -0.894 0.000 0.989 249 I CA -0.347 60.570 61.300 -0.638 0.000 1.188 249 I CB 1.430 39.217 38.000 -0.355 0.000 1.342 249 I HN 0.606 nan 8.210 nan 0.000 0.457 250 H N 4.694 123.351 119.070 -0.690 0.000 2.551 250 H HA 0.549 5.104 4.556 -0.001 0.000 0.321 250 H C -1.007 174.170 175.328 -0.252 0.000 1.028 250 H CA -0.476 55.312 56.048 -0.433 0.000 1.215 250 H CB 0.934 30.650 29.762 -0.076 0.000 1.414 250 H HN 0.573 nan 8.280 nan 0.000 0.480 251 T N 5.744 120.226 114.554 -0.119 0.000 2.829 251 T HA 0.344 4.693 4.350 -0.001 0.000 0.280 251 T C -1.000 173.404 174.700 -0.494 0.000 0.999 251 T CA -0.641 61.289 62.100 -0.284 0.000 0.983 251 T CB 1.271 70.022 68.868 -0.196 0.000 0.968 251 T HN 0.236 nan 8.240 nan 0.000 0.446 252 L N 1.675 122.582 121.223 -0.527 0.000 2.354 252 L HA 0.759 5.099 4.340 -0.001 0.000 0.264 252 L C 0.955 177.493 176.870 -0.554 0.000 1.008 252 L CA -0.100 54.414 54.840 -0.543 0.000 0.819 252 L CB 1.793 43.628 42.059 -0.372 0.000 1.339 252 L HN 0.797 nan 8.230 nan 0.000 0.420 253 G N -0.076 108.465 108.800 -0.433 0.000 2.722 253 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.201 253 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.201 253 G C -0.300 174.644 174.900 0.074 0.000 1.926 253 G CA 0.013 44.989 45.100 -0.207 0.000 0.872 253 G HN 0.551 nan 8.290 nan 0.000 0.581 254 D N 1.907 122.494 120.400 0.312 0.000 2.383 254 D HA 0.429 5.069 4.640 -0.001 0.000 0.245 254 D C 0.125 176.555 176.300 0.216 0.000 1.263 254 D CA -0.219 53.973 54.000 0.320 0.000 0.936 254 D CB 0.334 41.296 40.800 0.269 0.000 1.053 254 D HN 0.300 nan 8.370 nan 0.000 0.507 255 A N 5.596 128.473 122.820 0.095 0.000 2.302 255 A HA 0.447 4.766 4.320 -0.001 0.000 0.295 255 A C -0.104 177.486 177.584 0.010 0.000 1.235 255 A CA -0.506 51.514 52.037 -0.028 0.000 0.876 255 A CB 0.274 19.235 19.000 -0.065 0.000 1.133 255 A HN 0.735 nan 8.150 nan 0.000 0.533 256 H N 0.714 119.768 119.070 -0.027 0.000 2.928 256 H HA 0.699 5.254 4.556 -0.001 0.000 0.371 256 H C -1.774 173.499 175.328 -0.093 0.000 1.186 256 H CA -1.207 54.783 56.048 -0.096 0.000 1.134 256 H CB 1.337 30.984 29.762 -0.192 0.000 1.824 256 H HN 0.412 nan 8.280 nan 0.000 0.554 257 I N 2.384 122.945 120.570 -0.015 0.000 2.406 257 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 257 I C -0.734 175.345 176.117 -0.064 0.000 0.999 257 I CA -0.850 60.462 61.300 0.019 0.000 1.124 257 I CB 1.376 39.398 38.000 0.035 0.000 1.289 257 I HN 0.450 nan 8.210 nan 0.000 0.441 258 Y N 5.256 125.551 120.300 -0.008 0.000 2.425 258 Y HA 0.026 4.575 4.550 -0.000 0.000 0.331 258 Y C 1.114 176.908 175.900 -0.175 0.000 1.157 258 Y CA -0.287 57.697 58.100 -0.192 0.000 1.372 258 Y CB 0.771 38.917 38.460 -0.524 0.000 1.253 258 Y HN 0.488 nan 8.280 nan 0.000 0.536 259 L N 2.493 123.732 121.223 0.028 0.000 2.064 259 L HA -0.359 3.980 4.340 -0.001 0.000 0.216 259 L C 2.073 178.968 176.870 0.043 0.000 1.077 259 L CA 1.831 56.687 54.840 0.026 0.000 0.766 259 L CB -0.803 41.270 42.059 0.024 0.000 0.890 259 L HN 0.761 nan 8.230 nan 0.000 0.435 260 N N -1.717 116.999 118.700 0.027 0.000 2.571 260 N HA -0.156 4.583 4.740 -0.001 0.000 0.189 260 N C 1.302 176.954 175.510 0.237 0.000 1.154 260 N CA 0.863 53.966 53.050 0.088 0.000 0.907 260 N CB -0.498 38.032 38.487 0.071 0.000 0.977 260 N HN 0.615 nan 8.380 nan 0.000 0.449 261 H N -0.248 118.887 119.070 0.108 0.000 2.648 261 H HA 0.312 4.868 4.556 -0.001 0.000 0.265 261 H C 1.795 177.166 175.328 0.071 0.000 0.961 261 H CA -0.424 55.683 56.048 0.098 0.000 1.185 261 H CB 0.675 30.522 29.762 0.143 0.000 1.449 261 H HN 0.057 nan 8.280 nan 0.000 0.523 262 I N 1.149 121.822 120.570 0.171 0.000 2.118 262 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 262 I C 2.507 178.667 176.117 0.072 0.000 1.070 262 I CA 1.417 62.774 61.300 0.095 0.000 1.327 262 I CB -0.054 37.979 38.000 0.056 0.000 1.034 262 I HN 0.220 nan 8.210 nan 0.000 0.405 263 E N 0.773 121.015 120.200 0.070 0.000 2.051 263 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 263 E C -0.439 176.189 176.600 0.046 0.000 0.991 263 E CA 1.660 58.089 56.400 0.048 0.000 0.799 263 E CB -1.195 28.531 29.700 0.043 0.000 0.748 263 E HN 0.315 nan 8.360 nan 0.000 0.449 264 P HA -0.086 nan 4.420 nan 0.000 0.218 264 P C 1.178 178.505 177.300 0.044 0.000 1.149 264 P CA 0.998 64.124 63.100 0.044 0.000 0.817 264 P CB 0.043 31.767 31.700 0.040 0.000 0.785 265 L N -0.657 120.604 121.223 0.063 0.000 2.072 265 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 265 L C 2.276 179.162 176.870 0.027 0.000 1.079 265 L CA 1.459 56.333 54.840 0.057 0.000 0.752 265 L CB -0.680 41.420 42.059 0.069 0.000 0.906 265 L HN -0.077 nan 8.230 nan 0.000 0.436 266 K N 0.208 120.622 120.400 0.023 0.000 2.152 266 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 266 K C 2.005 178.605 176.600 -0.000 0.000 1.048 266 K CA 1.333 57.625 56.287 0.007 0.000 0.933 266 K CB -0.154 32.351 32.500 0.009 0.000 0.721 266 K HN 0.317 nan 8.250 nan 0.000 0.447 267 I N 0.547 121.120 120.570 0.004 0.000 2.333 267 I HA -0.233 3.936 4.170 -0.001 0.000 0.246 267 I C 2.705 178.808 176.117 -0.024 0.000 1.106 267 I CA 0.901 62.196 61.300 -0.007 0.000 1.411 267 I CB -0.174 37.826 38.000 -0.000 0.000 1.082 267 I HN 0.242 nan 8.210 nan 0.000 0.420 268 Q N 1.244 121.039 119.800 -0.008 0.000 2.135 268 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 268 Q C 2.303 178.280 176.000 -0.040 0.000 0.981 268 Q CA 1.425 57.217 55.803 -0.018 0.000 0.856 268 Q CB -0.025 28.742 28.738 0.048 0.000 0.902 268 Q HN 0.512 nan 8.270 nan 0.000 0.425 269 L N 0.365 121.576 121.223 -0.021 0.000 2.353 269 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 269 L C 1.943 178.785 176.870 -0.045 0.000 1.133 269 L CA 0.941 55.764 54.840 -0.028 0.000 0.798 269 L CB -0.136 41.910 42.059 -0.022 0.000 0.922 269 L HN 0.323 nan 8.230 nan 0.000 0.445 270 Q N -0.512 119.254 119.800 -0.056 0.000 2.425 270 Q HA 0.061 4.400 4.340 -0.001 0.000 0.204 270 Q C 0.234 176.178 176.000 -0.094 0.000 0.933 270 Q CA 0.140 55.908 55.803 -0.057 0.000 0.939 270 Q CB 0.286 28.999 28.738 -0.042 0.000 1.044 270 Q HN 0.450 nan 8.270 nan 0.000 0.513 271 R N 1.281 121.680 120.500 -0.169 0.000 2.410 271 R HA 0.224 4.564 4.340 -0.001 0.000 0.288 271 R C -0.310 175.860 176.300 -0.217 0.000 1.051 271 R CA -0.258 55.644 56.100 -0.331 0.000 1.021 271 R CB 0.933 30.796 30.300 -0.730 0.000 1.032 271 R HN 0.063 nan 8.270 nan 0.000 0.481 272 E N 3.904 124.043 120.200 -0.100 0.000 2.200 272 E HA 0.228 4.578 4.350 -0.001 0.000 0.283 272 E C -2.237 174.396 176.600 0.054 0.000 1.015 272 E CA -2.267 54.128 56.400 -0.008 0.000 0.819 272 E CB 1.046 30.765 29.700 0.032 0.000 1.081 272 E HN 0.215 nan 8.360 nan 0.000 0.397 273 P HA 0.063 nan 4.420 nan 0.000 0.269 273 P C -1.111 176.082 177.300 -0.180 0.000 1.209 273 P CA -0.029 62.913 63.100 -0.262 0.000 0.776 273 P CB 0.602 31.835 31.700 -0.778 0.000 0.876 274 R N 3.113 123.549 120.500 -0.105 0.000 2.668 274 R HA 0.510 4.850 4.340 -0.001 0.000 0.279 274 R C -2.296 174.059 176.300 0.093 0.000 0.976 274 R CA -2.188 53.906 56.100 -0.010 0.000 0.978 274 R CB -0.421 29.861 30.300 -0.030 0.000 1.133 274 R HN 0.305 nan 8.270 nan 0.000 0.484 275 P HA -0.113 nan 4.420 nan 0.000 0.261 275 P C -0.606 176.811 177.300 0.196 0.000 1.173 275 P CA 0.470 63.653 63.100 0.137 0.000 0.760 275 P CB 0.249 32.005 31.700 0.094 0.000 0.783 276 F N 5.125 125.182 119.950 0.178 0.000 2.589 276 F HA 0.080 4.607 4.527 -0.001 0.000 0.352 276 F C -0.937 174.929 175.800 0.110 0.000 1.168 276 F CA -1.252 56.840 58.000 0.154 0.000 1.353 276 F CB -0.844 38.188 39.000 0.053 0.000 1.116 276 F HN 0.336 nan 8.300 nan 0.000 0.608 277 P HA 0.236 nan 4.420 nan 0.000 0.302 277 P C -1.369 175.978 177.300 0.078 0.000 1.307 277 P CA -0.552 62.639 63.100 0.153 0.000 0.754 277 P CB 1.168 32.913 31.700 0.074 0.000 1.298 278 K N -0.582 119.810 120.400 -0.013 0.000 2.259 278 K HA 0.550 4.870 4.320 -0.001 0.000 0.249 278 K C -0.858 175.623 176.600 -0.198 0.000 0.942 278 K CA -0.918 55.352 56.287 -0.029 0.000 0.816 278 K CB 1.445 33.956 32.500 0.018 0.000 1.155 278 K HN 0.247 nan 8.250 nan 0.000 0.428 279 L N 2.450 123.513 121.223 -0.266 0.000 2.313 279 L HA 0.435 4.774 4.340 -0.001 0.000 0.283 279 L C -0.947 175.816 176.870 -0.177 0.000 1.013 279 L CA -0.070 54.484 54.840 -0.476 0.000 0.816 279 L CB 1.068 42.519 42.059 -1.013 0.000 1.236 279 L HN 0.500 nan 8.230 nan 0.000 0.419 280 R N 5.270 125.701 120.500 -0.114 0.000 2.637 280 R HA 0.618 4.958 4.340 -0.001 0.000 0.291 280 R C -1.061 175.217 176.300 -0.037 0.000 0.963 280 R CA -0.754 55.337 56.100 -0.016 0.000 0.901 280 R CB 1.921 32.211 30.300 -0.016 0.000 1.160 280 R HN 0.645 nan 8.270 nan 0.000 0.457 281 I N 5.416 125.971 120.570 -0.025 0.000 2.412 281 I HA 0.084 4.254 4.170 -0.001 0.000 0.279 281 I C 0.460 176.524 176.117 -0.087 0.000 1.063 281 I CA -0.492 60.700 61.300 -0.180 0.000 1.193 281 I CB 1.103 38.971 38.000 -0.219 0.000 1.370 281 I HN 0.449 nan 8.210 nan 0.000 0.479 282 L N 3.565 124.728 121.223 -0.101 0.000 2.713 282 L HA 0.334 4.674 4.340 -0.001 0.000 0.245 282 L C 0.618 177.463 176.870 -0.041 0.000 1.169 282 L CA 0.671 55.483 54.840 -0.045 0.000 0.962 282 L CB -1.039 40.997 42.059 -0.039 0.000 1.161 282 L HN 0.458 nan 8.230 nan 0.000 0.427 283 R N 0.566 121.033 120.500 -0.054 0.000 2.604 283 R HA 0.299 4.638 4.340 -0.001 0.000 0.270 283 R C -1.098 175.218 176.300 0.026 0.000 1.052 283 R CA -0.687 55.393 56.100 -0.033 0.000 0.902 283 R CB 1.743 31.998 30.300 -0.076 0.000 1.233 283 R HN -0.085 nan 8.270 nan 0.000 0.455 284 K N 3.729 124.170 120.400 0.069 0.000 2.310 284 K HA 0.225 4.544 4.320 -0.001 0.000 0.290 284 K C -0.995 175.654 176.600 0.082 0.000 1.077 284 K CA -0.111 56.271 56.287 0.159 0.000 0.922 284 K CB 0.523 33.063 32.500 0.067 0.000 1.057 284 K HN 0.336 nan 8.250 nan 0.000 0.479 285 V N 4.514 124.525 119.914 0.162 0.000 2.547 285 V HA 0.264 4.384 4.120 -0.001 0.000 0.299 285 V C 1.098 177.135 176.094 -0.094 0.000 1.040 285 V CA -0.509 61.681 62.300 -0.183 0.000 0.913 285 V CB 1.716 33.044 31.823 -0.825 0.000 0.992 285 V HN 0.767 nan 8.190 nan 0.000 0.449 286 E N 1.725 121.839 120.200 -0.144 0.000 2.290 286 E HA 0.187 4.536 4.350 -0.001 0.000 0.197 286 E C 0.025 176.570 176.600 -0.092 0.000 0.948 286 E CA 0.258 56.607 56.400 -0.085 0.000 0.895 286 E CB 0.603 30.267 29.700 -0.061 0.000 0.865 286 E HN 0.520 nan 8.360 nan 0.000 0.486 287 K N 0.842 121.157 120.400 -0.141 0.000 2.259 287 K HA 0.218 4.537 4.320 -0.001 0.000 0.252 287 K C 0.511 177.040 176.600 -0.119 0.000 0.936 287 K CA -0.383 55.850 56.287 -0.089 0.000 0.810 287 K CB 2.419 34.887 32.500 -0.054 0.000 1.143 287 K HN -0.104 nan 8.250 nan 0.000 0.427 288 I N 1.997 122.577 120.570 0.017 0.000 2.335 288 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 288 I C 1.163 177.391 176.117 0.184 0.000 1.129 288 I CA 1.886 63.291 61.300 0.174 0.000 1.402 288 I CB -0.032 38.078 38.000 0.184 0.000 1.069 288 I HN 0.618 nan 8.210 nan 0.000 0.424 289 D N 0.191 120.642 120.400 0.085 0.000 2.312 289 D HA -0.127 4.512 4.640 -0.001 0.000 0.211 289 D C 1.073 177.411 176.300 0.063 0.000 0.964 289 D CA 0.877 54.931 54.000 0.090 0.000 0.877 289 D CB -0.124 40.712 40.800 0.060 0.000 0.924 289 D HN 0.454 nan 8.370 nan 0.000 0.515 290 D N 0.037 120.419 120.400 -0.030 0.000 2.347 290 D HA -0.016 4.623 4.640 -0.001 0.000 0.213 290 D C 0.439 176.712 176.300 -0.044 0.000 0.985 290 D CA 0.035 53.993 54.000 -0.071 0.000 0.879 290 D CB -0.135 40.572 40.800 -0.155 0.000 0.919 290 D HN 0.080 nan 8.370 nan 0.000 0.526 291 F N 1.703 121.697 119.950 0.074 0.000 2.572 291 F HA 0.117 4.643 4.527 -0.001 0.000 0.370 291 F C 1.188 177.068 175.800 0.133 0.000 1.103 291 F CA 0.304 58.373 58.000 0.114 0.000 1.286 291 F CB 0.455 39.606 39.000 0.252 0.000 1.105 291 F HN -0.430 nan 8.300 nan 0.000 0.583 292 K N 1.573 122.197 120.400 0.372 0.000 2.385 292 K HA 0.613 4.933 4.320 -0.001 0.000 0.248 292 K C 0.518 177.294 176.600 0.293 0.000 0.955 292 K CA -0.661 55.768 56.287 0.236 0.000 0.816 292 K CB 1.963 34.538 32.500 0.124 0.000 1.250 292 K HN 0.519 nan 8.250 nan 0.000 0.434 293 A N 1.713 124.639 122.820 0.176 0.000 1.958 293 A HA -0.237 4.082 4.320 -0.001 0.000 0.221 293 A C 1.451 179.157 177.584 0.203 0.000 1.178 293 A CA 1.949 54.073 52.037 0.145 0.000 0.642 293 A CB -0.526 18.476 19.000 0.003 0.000 0.816 293 A HN 0.833 nan 8.150 nan 0.000 0.453 294 E N 0.592 120.867 120.200 0.125 0.000 2.268 294 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 294 E C 1.108 177.736 176.600 0.046 0.000 0.995 294 E CA 1.048 57.496 56.400 0.080 0.000 0.836 294 E CB -0.273 29.453 29.700 0.044 0.000 0.763 294 E HN 0.577 nan 8.360 nan 0.000 0.491 295 D N -0.350 120.059 120.400 0.015 0.000 2.310 295 D HA -0.061 4.579 4.640 -0.001 0.000 0.212 295 D C -0.241 175.781 176.300 -0.463 0.000 0.965 295 D CA 0.711 54.567 54.000 -0.240 0.000 0.879 295 D CB 0.009 40.601 40.800 -0.346 0.000 0.921 295 D HN 0.149 nan 8.370 nan 0.000 0.510 296 F N 0.137 120.080 119.950 -0.011 0.000 2.480 296 F HA 0.424 4.950 4.527 -0.001 0.000 0.329 296 F C 0.427 176.217 175.800 -0.017 0.000 1.091 296 F CA -0.992 56.987 58.000 -0.034 0.000 0.972 296 F CB 1.591 40.572 39.000 -0.032 0.000 1.150 296 F HN -0.403 nan 8.300 nan 0.000 0.467 297 Q N 3.239 123.090 119.800 0.085 0.000 2.269 297 Q HA 0.398 4.737 4.340 -0.001 0.000 0.263 297 Q C -1.721 174.181 176.000 -0.164 0.000 0.983 297 Q CA -0.558 55.239 55.803 -0.011 0.000 0.777 297 Q CB 1.484 30.211 28.738 -0.018 0.000 1.273 297 Q HN 0.547 nan 8.270 nan 0.000 0.440 298 I N 3.490 123.880 120.570 -0.299 0.000 2.441 298 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 298 I C 0.045 176.016 176.117 -0.244 0.000 1.049 298 I CA 0.324 61.323 61.300 -0.502 0.000 1.381 298 I CB 1.142 38.606 38.000 -0.894 0.000 1.409 298 I HN 0.741 nan 8.210 nan 0.000 0.523 299 E N 3.303 123.394 120.200 -0.182 0.000 2.266 299 E HA 0.513 4.863 4.350 -0.001 0.000 0.268 299 E C 0.354 176.945 176.600 -0.016 0.000 0.879 299 E CA -0.668 55.691 56.400 -0.070 0.000 0.762 299 E CB 1.960 31.632 29.700 -0.046 0.000 1.199 299 E HN 0.797 nan 8.360 nan 0.000 0.422 300 G N 1.897 110.711 108.800 0.024 0.000 2.160 300 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.251 300 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.251 300 G C -0.523 174.453 174.900 0.126 0.000 1.008 300 G CA 0.180 45.315 45.100 0.058 0.000 0.724 300 G HN 0.490 nan 8.290 nan 0.000 0.514 301 Y N 1.463 121.736 120.300 -0.046 0.000 2.539 301 Y HA 0.460 5.010 4.550 -0.001 0.000 0.352 301 Y C 0.480 176.372 175.900 -0.014 0.000 1.004 301 Y CA -1.333 56.749 58.100 -0.030 0.000 1.278 301 Y CB 0.204 38.612 38.460 -0.086 0.000 1.136 301 Y HN 0.244 nan 8.280 nan 0.000 0.528 302 N N 8.845 127.446 118.700 -0.166 0.000 2.918 302 N HA 0.276 5.015 4.740 -0.001 0.000 0.270 302 N C -2.985 172.310 175.510 -0.358 0.000 1.536 302 N CA -1.798 51.104 53.050 -0.246 0.000 0.877 302 N CB 0.767 39.183 38.487 -0.118 0.000 1.190 302 N HN 0.327 nan 8.380 nan 0.000 0.492 303 P HA 0.151 nan 4.420 nan 0.000 0.278 303 P C -0.564 176.584 177.300 -0.253 0.000 1.258 303 P CA -0.113 62.734 63.100 -0.421 0.000 0.811 303 P CB 1.386 32.710 31.700 -0.626 0.000 1.063 304 H N 0.144 119.149 119.070 -0.107 0.000 2.597 304 H HA 0.217 4.773 4.556 -0.001 0.000 0.370 304 H C -1.743 173.555 175.328 -0.049 0.000 1.281 304 H CA -0.954 55.058 56.048 -0.061 0.000 1.422 304 H CB -0.402 29.342 29.762 -0.030 0.000 1.524 304 H HN 0.285 nan 8.280 nan 0.000 0.607 305 P HA -0.054 nan 4.420 nan 0.000 0.268 305 P C -0.228 177.105 177.300 0.055 0.000 1.208 305 P CA 0.292 63.422 63.100 0.050 0.000 0.777 305 P CB 0.277 32.004 31.700 0.043 0.000 0.875 306 T N 2.492 117.068 114.554 0.037 0.000 2.937 306 T HA 0.165 4.514 4.350 -0.001 0.000 0.316 306 T C 0.482 175.197 174.700 0.026 0.000 1.079 306 T CA 0.592 62.715 62.100 0.037 0.000 1.131 306 T CB -0.303 68.574 68.868 0.015 0.000 1.000 306 T HN 0.189 nan 8.240 nan 0.000 0.549 307 I N 3.223 123.808 120.570 0.026 0.000 2.447 307 I HA 0.296 4.465 4.170 -0.001 0.000 0.287 307 I C -0.029 176.080 176.117 -0.013 0.000 1.023 307 I CA -1.098 60.209 61.300 0.011 0.000 1.083 307 I CB 1.602 39.615 38.000 0.023 0.000 1.245 307 I HN 0.252 nan 8.210 nan 0.000 0.434 308 K N 7.414 127.798 120.400 -0.025 0.000 2.234 308 K HA 0.536 4.856 4.320 -0.001 0.000 0.282 308 K C -0.615 175.943 176.600 -0.069 0.000 1.039 308 K CA -0.333 55.926 56.287 -0.047 0.000 0.928 308 K CB 1.401 33.878 32.500 -0.038 0.000 1.039 308 K HN 0.502 nan 8.250 nan 0.000 0.470 309 M N 2.844 122.368 119.600 -0.127 0.000 2.181 309 M HA 0.269 4.748 4.480 -0.001 0.000 0.323 309 M C 0.378 176.615 176.300 -0.104 0.000 1.004 309 M CA -0.523 54.616 55.300 -0.270 0.000 0.941 309 M CB 1.464 33.690 32.600 -0.623 0.000 1.579 309 M HN 0.447 nan 8.290 nan 0.000 0.427 310 E N 0.000 120.251 120.200 0.085 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.477 56.400 0.128 0.000 0.976 310 E CB 0.000 29.772 29.700 0.121 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440