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 3gj3_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGEF EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TT 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.589 176.600 -0.019 0.000 1.382 6 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 6 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 7 P HA 0.062 nan 4.420 nan 0.000 0.271 7 P C -0.849 176.419 177.300 -0.053 0.000 1.226 7 P CA -0.305 62.772 63.100 -0.038 0.000 0.765 7 P CB 0.580 32.257 31.700 -0.037 0.000 0.835 8 Q N 1.899 121.658 119.800 -0.068 0.000 2.314 8 Q HA 0.238 4.538 4.340 -0.067 0.000 0.258 8 Q C -0.886 175.024 176.000 -0.150 0.000 0.954 8 Q CA -0.565 55.184 55.803 -0.090 0.000 0.890 8 Q CB 0.735 29.423 28.738 -0.083 0.000 1.210 8 Q HN 0.267 nan 8.270 nan 0.000 0.410 9 V N 5.850 125.659 119.914 -0.175 0.000 2.389 9 V HA 0.176 4.255 4.120 -0.067 0.000 0.264 9 V C -0.165 175.656 176.094 -0.454 0.000 1.049 9 V CA 0.000 62.117 62.300 -0.305 0.000 0.932 9 V CB 0.598 32.302 31.823 -0.198 0.000 1.011 9 V HN 0.830 nan 8.190 nan 0.000 0.475 10 Q N 4.323 123.716 119.800 -0.679 0.000 2.418 10 Q HA 0.764 5.064 4.340 -0.067 0.000 0.282 10 Q C -2.021 173.457 176.000 -0.871 0.000 1.044 10 Q CA -0.854 54.572 55.803 -0.628 0.000 0.813 10 Q CB 2.525 31.103 28.738 -0.265 0.000 1.428 10 Q HN 0.391 nan 8.270 nan 0.000 0.402 11 F N 0.242 120.143 119.950 -0.082 0.000 2.569 11 F HA 0.436 4.922 4.527 -0.067 0.000 0.312 11 F C -0.344 175.530 175.800 0.123 0.000 1.109 11 F CA -0.887 57.118 58.000 0.008 0.000 0.919 11 F CB 2.370 41.371 39.000 0.001 0.000 1.211 11 F HN 0.556 nan 8.300 nan 0.000 0.446 12 K N 3.801 124.366 120.400 0.276 0.000 2.349 12 K HA 0.517 4.796 4.320 -0.067 0.000 0.288 12 K C -1.384 175.338 176.600 0.204 0.000 1.058 12 K CA -0.271 56.133 56.287 0.196 0.000 0.953 12 K CB 0.586 33.058 32.500 -0.048 0.000 0.997 12 K HN 0.814 nan 8.250 nan 0.000 0.477 13 L N 6.399 127.798 121.223 0.293 0.000 2.325 13 L HA 0.385 4.685 4.340 -0.067 0.000 0.281 13 L C -0.824 176.147 176.870 0.168 0.000 1.004 13 L CA -0.998 54.001 54.840 0.264 0.000 0.823 13 L CB 1.539 43.839 42.059 0.402 0.000 1.236 13 L HN 0.550 nan 8.230 nan 0.000 0.415 14 V N 3.213 123.166 119.914 0.066 0.000 2.481 14 V HA 0.506 4.586 4.120 -0.067 0.000 0.286 14 V C -0.558 175.650 176.094 0.191 0.000 1.042 14 V CA -0.707 61.646 62.300 0.087 0.000 0.928 14 V CB 1.500 33.320 31.823 -0.005 0.000 0.986 14 V HN 0.681 nan 8.190 nan 0.000 0.462 15 L N 7.388 128.765 121.223 0.257 0.000 2.295 15 L HA 0.798 5.098 4.340 -0.067 0.000 0.281 15 L C -0.172 176.723 176.870 0.042 0.000 1.018 15 L CA -0.117 54.804 54.840 0.135 0.000 0.841 15 L CB 1.128 43.289 42.059 0.170 0.000 1.218 15 L HN 0.906 nan 8.230 nan 0.000 0.424 16 V N 2.039 121.884 119.914 -0.115 0.000 3.155 16 V HA 1.146 5.225 4.120 -0.067 0.000 0.313 16 V C 0.002 175.660 176.094 -0.727 0.000 1.162 16 V CA -0.081 61.941 62.300 -0.463 0.000 1.048 16 V CB 1.303 32.903 31.823 -0.372 0.000 1.092 16 V HN 1.228 nan 8.190 nan 0.000 0.447 17 G N 0.284 108.172 108.800 -1.520 0.000 2.347 17 G HA2 0.267 4.186 3.960 -0.067 0.000 0.321 17 G HA3 0.267 4.186 3.960 -0.067 0.000 0.321 17 G C -1.616 172.852 174.900 -0.721 0.000 1.412 17 G CA -0.556 43.842 45.100 -1.170 0.000 0.990 17 G HN 0.978 nan 8.290 nan 0.000 0.637 18 D N -0.062 120.310 120.400 -0.046 0.000 2.419 18 D HA 0.447 5.046 4.640 -0.067 0.000 0.236 18 D C 1.368 177.679 176.300 0.018 0.000 1.165 18 D CA 1.301 55.416 54.000 0.191 0.000 0.882 18 D CB 0.615 41.543 40.800 0.214 0.000 1.201 18 D HN 0.811 nan 8.370 nan 0.000 0.443 19 G N -0.588 108.226 108.800 0.023 0.000 2.491 19 G HA2 0.378 4.298 3.960 -0.067 0.000 0.238 19 G HA3 0.378 4.298 3.960 -0.067 0.000 0.238 19 G C 1.070 175.964 174.900 -0.009 0.000 1.277 19 G CA -0.003 45.078 45.100 -0.031 0.000 0.851 19 G HN 0.795 nan 8.290 nan 0.000 0.573 20 G N 0.496 109.291 108.800 -0.007 0.000 2.179 20 G HA2 -0.290 3.630 3.960 -0.067 0.000 0.260 20 G HA3 -0.290 3.630 3.960 -0.067 0.000 0.260 20 G C 1.339 176.247 174.900 0.013 0.000 0.977 20 G CA 1.335 46.441 45.100 0.010 0.000 0.641 20 G HN 1.750 nan 8.290 nan 0.000 0.533 21 T N -2.107 112.446 114.554 -0.001 0.000 3.055 21 T HA 0.410 4.719 4.350 -0.067 0.000 0.265 21 T C 2.229 176.913 174.700 -0.027 0.000 1.111 21 T CA 1.668 63.761 62.100 -0.011 0.000 1.118 21 T CB 0.250 69.103 68.868 -0.026 0.000 0.909 21 T HN 2.219 nan 8.240 nan 0.000 0.501 22 G N 1.229 110.027 108.800 -0.004 0.000 2.141 22 G HA2 -0.193 3.727 3.960 -0.067 0.000 0.164 22 G HA3 -0.193 3.727 3.960 -0.067 0.000 0.164 22 G C 0.665 175.607 174.900 0.070 0.000 1.009 22 G CA 0.149 45.270 45.100 0.035 0.000 0.677 22 G HN 0.489 nan 8.290 nan 0.000 0.508 23 K N -0.262 120.157 120.400 0.032 0.000 2.026 23 K HA -0.062 4.218 4.320 -0.067 0.000 0.208 23 K C 2.544 179.229 176.600 0.141 0.000 1.048 23 K CA 1.888 58.217 56.287 0.069 0.000 0.929 23 K CB -0.288 32.210 32.500 -0.003 0.000 0.713 23 K HN 0.308 nan 8.250 nan 0.000 0.439 24 T N 0.804 115.414 114.554 0.093 0.000 2.777 24 T HA -0.111 4.199 4.350 -0.067 0.000 0.266 24 T C 1.957 176.715 174.700 0.096 0.000 1.040 24 T CA 1.732 63.882 62.100 0.083 0.000 1.141 24 T CB -0.365 68.552 68.868 0.082 0.000 0.868 24 T HN 0.273 nan 8.240 nan 0.000 0.444 25 T N 1.918 116.543 114.554 0.117 0.000 2.720 25 T HA -0.089 4.221 4.350 -0.067 0.000 0.268 25 T C 1.530 176.338 174.700 0.180 0.000 1.037 25 T CA 1.126 63.300 62.100 0.125 0.000 1.144 25 T CB -0.521 68.419 68.868 0.120 0.000 0.864 25 T HN 0.333 nan 8.240 nan 0.000 0.444 26 F N 1.478 121.482 119.950 0.089 0.000 2.051 26 F HA -0.098 4.389 4.527 -0.066 0.000 0.296 26 F C 2.457 178.418 175.800 0.268 0.000 1.122 26 F CA 0.919 59.028 58.000 0.181 0.000 1.201 26 F CB -0.907 38.166 39.000 0.123 0.000 0.978 26 F HN -0.054 nan 8.300 nan 0.000 0.472 27 V N 0.786 120.770 119.914 0.116 0.000 2.490 27 V HA -0.281 3.798 4.120 -0.067 0.000 0.250 27 V C 2.216 178.243 176.094 -0.112 0.000 1.061 27 V CA 2.148 64.411 62.300 -0.062 0.000 1.064 27 V CB -0.516 31.175 31.823 -0.219 0.000 0.670 27 V HN 0.383 nan 8.190 nan 0.000 0.461 28 K N -0.694 119.665 120.400 -0.069 0.000 2.442 28 K HA -0.061 4.218 4.320 -0.067 0.000 0.198 28 K C 2.085 178.669 176.600 -0.027 0.000 1.042 28 K CA 0.398 56.694 56.287 0.014 0.000 0.958 28 K CB -0.086 32.449 32.500 0.059 0.000 0.766 28 K HN 0.321 nan 8.250 nan 0.000 0.474 29 R N 0.413 120.840 120.500 -0.121 0.000 2.127 29 R HA -0.092 4.208 4.340 -0.067 0.000 0.238 29 R C 0.908 176.991 176.300 -0.361 0.000 1.134 29 R CA 0.942 56.858 56.100 -0.306 0.000 0.975 29 R CB -0.847 29.088 30.300 -0.608 0.000 0.865 29 R HN 0.297 nan 8.270 nan 0.000 0.447 30 H N 1.539 120.397 119.070 -0.354 0.000 2.934 30 H HA 0.075 4.591 4.556 -0.067 0.000 0.273 30 H C 1.213 176.456 175.328 -0.142 0.000 1.121 30 H CA 0.025 55.895 56.048 -0.295 0.000 1.451 30 H CB 0.466 30.116 29.762 -0.187 0.000 1.469 30 H HN 0.014 nan 8.280 nan 0.000 0.476 31 L N 3.178 124.280 121.223 -0.201 0.000 2.056 31 L HA -0.154 4.146 4.340 -0.067 0.000 0.207 31 L C 2.316 179.225 176.870 0.065 0.000 1.078 31 L CA 1.318 56.117 54.840 -0.069 0.000 0.749 31 L CB -0.345 41.628 42.059 -0.143 0.000 0.901 31 L HN 0.513 nan 8.230 nan 0.000 0.433 32 T N -0.412 114.180 114.554 0.064 0.000 2.777 32 T HA -0.097 4.213 4.350 -0.067 0.000 0.266 32 T C 1.856 176.708 174.700 0.253 0.000 1.040 32 T CA 1.235 63.446 62.100 0.184 0.000 1.141 32 T CB -0.486 68.463 68.868 0.135 0.000 0.868 32 T HN 0.547 nan 8.240 nan 0.000 0.444 33 G N 1.185 110.212 108.800 0.378 0.000 2.450 33 G HA2 -0.246 3.674 3.960 -0.067 0.000 0.220 33 G HA3 -0.246 3.674 3.960 -0.067 0.000 0.220 33 G C 1.488 176.503 174.900 0.193 0.000 1.130 33 G CA 1.266 46.466 45.100 0.167 0.000 0.760 33 G HN 0.512 nan 8.290 nan 0.000 0.557 34 E N -0.003 120.349 120.200 0.252 0.000 2.051 34 E HA -0.061 4.249 4.350 -0.067 0.000 0.189 34 E C 1.982 178.645 176.600 0.105 0.000 0.979 34 E CA 0.488 57.005 56.400 0.195 0.000 0.803 34 E CB -0.590 29.230 29.700 0.200 0.000 0.761 34 E HN 0.267 nan 8.360 nan 0.000 0.451 35 F N 1.588 121.536 119.950 -0.003 0.000 2.171 35 F HA -0.011 4.476 4.527 -0.067 0.000 0.300 35 F C 1.373 177.145 175.800 -0.047 0.000 1.090 35 F CA 1.590 59.574 58.000 -0.027 0.000 1.293 35 F CB 0.055 39.042 39.000 -0.022 0.000 1.013 35 F HN 0.083 nan 8.300 nan 0.000 0.486 36 E N 0.566 120.676 120.200 -0.150 0.000 2.465 36 E HA 0.021 4.331 4.350 -0.067 0.000 0.195 36 E C 0.178 176.641 176.600 -0.229 0.000 1.028 36 E CA -0.268 55.974 56.400 -0.263 0.000 0.899 36 E CB -0.002 29.626 29.700 -0.119 0.000 1.032 36 E HN 0.419 nan 8.360 nan 0.000 0.468 37 K N 1.450 121.693 120.400 -0.263 0.000 2.414 37 K HA 0.111 4.390 4.320 -0.067 0.000 0.272 37 K C -0.329 176.118 176.600 -0.256 0.000 0.993 37 K CA 0.209 56.281 56.287 -0.359 0.000 0.964 37 K CB 0.652 32.760 32.500 -0.654 0.000 0.925 37 K HN -0.237 nan 8.250 nan 0.000 0.487 38 K N 2.303 122.565 120.400 -0.231 0.000 2.323 38 K HA 0.142 4.422 4.320 -0.067 0.000 0.259 38 K C -1.485 175.037 176.600 -0.130 0.000 0.947 38 K CA -0.912 55.276 56.287 -0.166 0.000 0.819 38 K CB 1.136 33.530 32.500 -0.176 0.000 1.109 38 K HN 0.462 nan 8.250 nan 0.000 0.429 39 Y N 2.574 122.765 120.300 -0.182 0.000 2.316 39 Y HA 0.219 4.728 4.550 -0.068 0.000 0.331 39 Y C -0.579 175.234 175.900 -0.146 0.000 1.083 39 Y CA -0.599 57.410 58.100 -0.152 0.000 1.206 39 Y CB 0.888 39.286 38.460 -0.103 0.000 1.195 39 Y HN 0.236 nan 8.280 nan 0.000 0.497 40 V N 8.420 127.816 119.914 -0.863 0.000 2.277 40 V HA 0.324 4.404 4.120 -0.067 0.000 0.269 40 V C 0.878 176.436 176.094 -0.893 0.000 1.036 40 V CA 0.150 62.042 62.300 -0.681 0.000 0.821 40 V CB 0.053 31.564 31.823 -0.521 0.000 1.052 40 V HN 1.066 nan 8.190 nan 0.000 0.462 41 A N 4.165 126.568 122.820 -0.695 0.000 1.902 41 A HA -0.141 4.139 4.320 -0.067 0.000 0.217 41 A C 2.345 179.815 177.584 -0.190 0.000 1.181 41 A CA 2.379 54.155 52.037 -0.435 0.000 0.623 41 A CB -0.581 18.385 19.000 -0.056 0.000 0.818 41 A HN 0.836 nan 8.150 nan 0.000 0.443 42 T N -1.714 112.762 114.554 -0.130 0.000 2.833 42 T HA -0.038 4.272 4.350 -0.067 0.000 0.269 42 T C 1.559 176.254 174.700 -0.008 0.000 1.054 42 T CA 1.567 63.645 62.100 -0.037 0.000 1.135 42 T CB -0.336 68.525 68.868 -0.013 0.000 0.869 42 T HN 0.294 nan 8.240 nan 0.000 0.466 43 L N 0.297 121.498 121.223 -0.037 0.000 2.616 43 L HA 0.396 4.695 4.340 -0.067 0.000 0.229 43 L C 1.593 178.493 176.870 0.050 0.000 1.110 43 L CA 0.151 55.023 54.840 0.053 0.000 0.884 43 L CB -0.301 41.846 42.059 0.147 0.000 1.115 43 L HN 0.558 nan 8.230 nan 0.000 0.481 44 G N 1.691 110.459 108.800 -0.054 0.000 2.359 44 G HA2 -0.205 3.714 3.960 -0.067 0.000 0.298 44 G HA3 -0.205 3.714 3.960 -0.067 0.000 0.298 44 G C -0.419 174.543 174.900 0.104 0.000 1.030 44 G CA 0.149 45.289 45.100 0.067 0.000 1.149 44 G HN 0.111 nan 8.290 nan 0.000 0.512 45 V N -0.015 119.861 119.914 -0.063 0.000 2.876 45 V HA 0.561 4.640 4.120 -0.067 0.000 0.312 45 V C 0.017 176.075 176.094 -0.060 0.000 1.085 45 V CA -0.986 61.315 62.300 0.003 0.000 0.945 45 V CB 2.238 34.011 31.823 -0.084 0.000 1.017 45 V HN 0.455 nan 8.190 nan 0.000 0.428 46 E N 2.138 122.377 120.200 0.065 0.000 2.113 46 E HA 0.490 4.799 4.350 -0.067 0.000 0.273 46 E C -1.275 175.288 176.600 -0.061 0.000 0.924 46 E CA -0.516 55.897 56.400 0.021 0.000 0.764 46 E CB 2.259 32.035 29.700 0.127 0.000 1.104 46 E HN 0.425 nan 8.360 nan 0.000 0.406 47 V N 4.724 124.468 119.914 -0.284 0.000 2.385 47 V HA 0.097 4.177 4.120 -0.067 0.000 0.269 47 V C -0.061 175.957 176.094 -0.127 0.000 1.043 47 V CA -0.472 61.648 62.300 -0.300 0.000 0.906 47 V CB 0.349 31.832 31.823 -0.567 0.000 0.995 47 V HN 0.649 nan 8.190 nan 0.000 0.467 48 H N 6.638 125.687 119.070 -0.034 0.000 2.556 48 H HA 0.278 4.793 4.556 -0.067 0.000 0.310 48 H C -2.408 172.915 175.328 -0.009 0.000 1.057 48 H CA -2.002 54.040 56.048 -0.010 0.000 1.264 48 H CB 1.897 31.677 29.762 0.031 0.000 1.404 48 H HN 0.422 nan 8.280 nan 0.000 0.462 49 P HA 0.117 nan 4.420 nan 0.000 0.284 49 P C -0.335 176.892 177.300 -0.122 0.000 1.343 49 P CA -0.174 62.923 63.100 -0.004 0.000 0.826 49 P CB 0.380 32.060 31.700 -0.033 0.000 0.956 50 L N 4.430 125.549 121.223 -0.172 0.000 2.264 50 L HA 0.373 4.673 4.340 -0.067 0.000 0.287 50 L C 0.256 176.900 176.870 -0.377 0.000 1.039 50 L CA -1.044 53.402 54.840 -0.656 0.000 0.829 50 L CB 1.475 43.154 42.059 -0.634 0.000 1.211 50 L HN 0.040 nan 8.230 nan 0.000 0.427 51 V N 3.824 123.510 119.914 -0.380 0.000 2.546 51 V HA 0.368 4.448 4.120 -0.067 0.000 0.284 51 V C -0.213 175.609 176.094 -0.453 0.000 1.050 51 V CA -0.037 62.111 62.300 -0.253 0.000 0.981 51 V CB 1.379 33.065 31.823 -0.229 0.000 0.990 51 V HN 0.349 nan 8.190 nan 0.000 0.474 52 F N 2.704 122.476 119.950 -0.297 0.000 2.520 52 F HA 0.502 4.988 4.527 -0.068 0.000 0.322 52 F C 0.340 175.875 175.800 -0.440 0.000 1.103 52 F CA -0.712 57.012 58.000 -0.460 0.000 0.926 52 F CB 1.483 39.971 39.000 -0.853 0.000 1.154 52 F HN 0.426 nan 8.300 nan 0.000 0.453 53 H N 1.545 120.606 119.070 -0.014 0.000 2.640 53 H HA 0.286 4.802 4.556 -0.067 0.000 0.297 53 H C 0.190 175.620 175.328 0.171 0.000 1.073 53 H CA -0.127 55.959 56.048 0.064 0.000 1.305 53 H CB 1.328 31.112 29.762 0.037 0.000 1.404 53 H HN 0.689 nan 8.280 nan 0.000 0.459 54 T N -0.190 114.547 114.554 0.304 0.000 2.936 54 T HA 0.035 4.345 4.350 -0.067 0.000 0.282 54 T C 1.475 176.317 174.700 0.236 0.000 1.003 54 T CA -0.993 61.320 62.100 0.354 0.000 1.005 54 T CB 1.085 70.164 68.868 0.351 0.000 1.097 54 T HN 0.582 nan 8.240 nan 0.000 0.532 55 N N 0.670 119.487 118.700 0.196 0.000 2.519 55 N HA -0.117 4.583 4.740 -0.067 0.000 0.186 55 N C 1.002 176.577 175.510 0.108 0.000 1.062 55 N CA 0.578 53.706 53.050 0.131 0.000 0.910 55 N CB -0.317 38.231 38.487 0.102 0.000 0.958 55 N HN 0.659 nan 8.380 nan 0.000 0.445 56 R N 0.014 120.586 120.500 0.120 0.000 2.586 56 R HA 0.333 4.632 4.340 -0.067 0.000 0.336 56 R C 0.332 176.691 176.300 0.098 0.000 1.060 56 R CA 0.256 56.413 56.100 0.094 0.000 1.079 56 R CB 0.529 30.878 30.300 0.083 0.000 1.317 56 R HN 0.327 nan 8.270 nan 0.000 0.568 57 G N 1.595 110.469 108.800 0.123 0.000 2.566 57 G HA2 -0.173 3.746 3.960 -0.067 0.000 0.599 57 G HA3 -0.173 3.746 3.960 -0.067 0.000 0.599 57 G C -3.003 171.975 174.900 0.129 0.000 1.292 57 G CA -1.313 43.861 45.100 0.124 0.000 0.922 57 G HN -0.064 nan 8.290 nan 0.000 0.514 58 P HA 0.574 nan 4.420 nan 0.000 0.275 58 P C 0.058 177.341 177.300 -0.028 0.000 1.228 58 P CA -0.234 62.840 63.100 -0.044 0.000 0.786 58 P CB 0.746 32.382 31.700 -0.108 0.000 0.927 59 I N -1.745 118.808 120.570 -0.028 0.000 2.730 59 I HA 0.670 4.799 4.170 -0.067 0.000 0.298 59 I C -0.778 175.291 176.117 -0.080 0.000 1.089 59 I CA -1.311 59.963 61.300 -0.043 0.000 1.041 59 I CB 2.914 40.943 38.000 0.048 0.000 1.235 59 I HN 0.095 nan 8.210 nan 0.000 0.423 60 K N 4.650 124.946 120.400 -0.172 0.000 2.413 60 K HA 0.537 4.817 4.320 -0.067 0.000 0.257 60 K C -1.946 174.587 176.600 -0.112 0.000 0.946 60 K CA -0.472 55.754 56.287 -0.101 0.000 0.823 60 K CB 1.271 33.710 32.500 -0.102 0.000 1.109 60 K HN 0.564 nan 8.250 nan 0.000 0.427 61 F N 3.201 123.292 119.950 0.235 0.000 2.391 61 F HA 0.291 4.778 4.527 -0.067 0.000 0.359 61 F C 0.345 176.280 175.800 0.224 0.000 1.122 61 F CA -0.834 57.354 58.000 0.313 0.000 1.120 61 F CB 0.960 40.215 39.000 0.424 0.000 1.142 61 F HN 0.398 nan 8.300 nan 0.000 0.483 62 N N 3.726 122.654 118.700 0.381 0.000 2.448 62 N HA 0.134 4.833 4.740 -0.067 0.000 0.250 62 N C -0.657 175.144 175.510 0.486 0.000 1.136 62 N CA -0.044 53.209 53.050 0.337 0.000 0.953 62 N CB 1.085 39.747 38.487 0.291 0.000 1.251 62 N HN 0.201 nan 8.380 nan 0.000 0.502 63 V N 2.559 122.728 119.914 0.425 0.000 2.432 63 V HA 0.145 4.224 4.120 -0.067 0.000 0.271 63 V C -0.133 176.226 176.094 0.443 0.000 1.046 63 V CA -0.690 61.881 62.300 0.451 0.000 0.945 63 V CB 0.259 32.304 31.823 0.372 0.000 0.992 63 V HN 0.485 nan 8.190 nan 0.000 0.471 64 W N 3.480 124.856 121.300 0.126 0.000 2.357 64 W HA 0.431 5.051 4.660 -0.067 0.000 0.317 64 W C 0.127 176.782 176.519 0.226 0.000 1.101 64 W CA -0.753 56.647 57.345 0.091 0.000 1.380 64 W CB 0.548 29.875 29.460 -0.221 0.000 1.266 64 W HN 0.523 nan 8.180 nan 0.000 0.419 65 D N 2.206 122.824 120.400 0.363 0.000 2.193 65 D HA 0.261 4.861 4.640 -0.067 0.000 0.244 65 D C 0.533 177.006 176.300 0.289 0.000 1.064 65 D CA -0.202 53.975 54.000 0.294 0.000 0.845 65 D CB 1.216 42.139 40.800 0.206 0.000 1.148 65 D HN 0.242 nan 8.370 nan 0.000 0.464 66 T N 0.381 115.065 114.554 0.216 0.000 2.701 66 T HA 0.407 4.717 4.350 -0.067 0.000 0.303 66 T C 0.786 175.573 174.700 0.145 0.000 1.030 66 T CA -0.369 61.816 62.100 0.142 0.000 1.010 66 T CB 1.159 70.019 68.868 -0.014 0.000 1.007 66 T HN 0.329 nan 8.240 nan 0.000 0.532 67 A N -0.464 122.443 122.820 0.145 0.000 2.708 67 A HA 0.654 4.934 4.320 -0.067 0.000 0.293 67 A C 1.617 179.281 177.584 0.134 0.000 1.303 67 A CA 0.069 52.196 52.037 0.151 0.000 0.949 67 A CB -1.225 17.891 19.000 0.193 0.000 1.121 67 A HN 2.112 nan 8.150 nan 0.000 0.542 68 G N -0.768 108.090 108.800 0.096 0.000 2.175 68 G HA2 -0.331 3.589 3.960 -0.067 0.000 0.244 68 G HA3 -0.331 3.589 3.960 -0.067 0.000 0.244 68 G C 0.783 175.737 174.900 0.091 0.000 0.982 68 G CA 0.579 45.725 45.100 0.077 0.000 0.641 68 G HN 0.519 nan 8.290 nan 0.000 0.527 69 Q N 0.780 120.669 119.800 0.149 0.000 2.364 69 Q HA 0.024 4.324 4.340 -0.067 0.000 0.209 69 Q C 2.349 178.431 176.000 0.137 0.000 0.977 69 Q CA 1.570 57.523 55.803 0.248 0.000 0.885 69 Q CB -0.155 28.702 28.738 0.199 0.000 0.941 69 Q HN 0.828 nan 8.270 nan 0.000 0.464 70 E N 1.380 121.605 120.200 0.043 0.000 2.333 70 E HA -0.210 4.100 4.350 -0.067 0.000 0.198 70 E C 0.928 177.526 176.600 -0.003 0.000 1.007 70 E CA 0.926 57.401 56.400 0.124 0.000 0.845 70 E CB -0.123 29.666 29.700 0.149 0.000 0.766 70 E HN 0.383 nan 8.360 nan 0.000 0.507 71 K N -0.160 120.045 120.400 -0.325 0.000 2.362 71 K HA -0.028 4.252 4.320 -0.067 0.000 0.200 71 K C 0.792 176.986 176.600 -0.677 0.000 1.046 71 K CA 0.980 56.889 56.287 -0.630 0.000 0.952 71 K CB -0.083 31.784 32.500 -1.055 0.000 0.753 71 K HN 0.180 nan 8.250 nan 0.000 0.466 72 F N -0.403 119.589 119.950 0.070 0.000 2.706 72 F HA 0.315 4.799 4.527 -0.072 0.000 0.313 72 F C 0.896 176.716 175.800 0.033 0.000 1.096 72 F CA -0.398 57.629 58.000 0.045 0.000 1.219 72 F CB 1.305 40.331 39.000 0.042 0.000 1.051 72 F HN -0.033 nan 8.300 nan 0.000 0.568 73 G N -0.593 108.283 108.800 0.127 0.000 2.341 73 G HA2 0.370 4.290 3.960 -0.067 0.000 0.293 73 G HA3 0.370 4.290 3.960 -0.067 0.000 0.293 73 G C -0.423 174.508 174.900 0.050 0.000 1.298 73 G CA -0.498 44.642 45.100 0.066 0.000 0.868 73 G HN 0.277 nan 8.290 nan 0.000 0.540 74 G N -1.163 107.637 108.800 -0.000 0.000 2.664 74 G HA2 0.512 4.432 3.960 -0.067 0.000 0.242 74 G HA3 0.512 4.432 3.960 -0.067 0.000 0.242 74 G C 0.381 175.368 174.900 0.146 0.000 1.225 74 G CA -0.346 44.772 45.100 0.029 0.000 0.849 74 G HN 0.747 nan 8.290 nan 0.000 0.581 75 L N 0.173 121.537 121.223 0.236 0.000 2.399 75 L HA 0.385 4.685 4.340 -0.067 0.000 0.266 75 L C 1.046 178.046 176.870 0.217 0.000 1.114 75 L CA -0.737 54.176 54.840 0.122 0.000 0.804 75 L CB 0.901 42.824 42.059 -0.227 0.000 1.146 75 L HN 0.490 nan 8.230 nan 0.000 0.451 76 R N 0.572 121.173 120.500 0.169 0.000 2.738 76 R HA -0.000 4.299 4.340 -0.067 0.000 0.268 76 R C 0.540 177.004 176.300 0.272 0.000 1.062 76 R CA -0.530 55.687 56.100 0.196 0.000 1.158 76 R CB 0.376 30.770 30.300 0.156 0.000 1.046 76 R HN 0.519 nan 8.270 nan 0.000 0.493 77 D N 1.426 121.970 120.400 0.239 0.000 2.158 77 D HA -0.144 4.456 4.640 -0.067 0.000 0.197 77 D C 1.887 178.313 176.300 0.210 0.000 0.995 77 D CA 1.810 55.961 54.000 0.250 0.000 0.846 77 D CB -0.396 40.492 40.800 0.147 0.000 0.941 77 D HN 0.832 nan 8.370 nan 0.000 0.456 78 G N -0.419 108.481 108.800 0.167 0.000 2.450 78 G HA2 -0.325 3.595 3.960 -0.067 0.000 0.220 78 G HA3 -0.325 3.595 3.960 -0.067 0.000 0.220 78 G C 1.572 176.535 174.900 0.107 0.000 1.130 78 G CA 0.753 45.932 45.100 0.132 0.000 0.760 78 G HN 0.347 nan 8.290 nan 0.000 0.557 79 Y N 0.313 120.633 120.300 0.034 0.000 2.128 79 Y HA -0.189 4.323 4.550 -0.064 0.000 0.284 79 Y C 2.431 178.121 175.900 -0.349 0.000 1.154 79 Y CA 1.721 59.781 58.100 -0.067 0.000 1.149 79 Y CB -0.134 38.223 38.460 -0.173 0.000 0.976 79 Y HN 0.248 nan 8.280 nan 0.000 0.505 80 Y N -0.497 119.812 120.300 0.015 0.000 2.420 80 Y HA 0.037 4.546 4.550 -0.068 0.000 0.292 80 Y C 0.959 176.719 175.900 -0.232 0.000 1.119 80 Y CA -0.061 57.983 58.100 -0.093 0.000 1.229 80 Y CB -0.419 38.091 38.460 0.084 0.000 1.026 80 Y HN 0.001 nan 8.280 nan 0.000 0.554 81 I N 1.696 122.237 120.570 -0.048 0.000 2.775 81 I HA -0.148 3.982 4.170 -0.067 0.000 0.290 81 I C 0.580 176.597 176.117 -0.167 0.000 1.203 81 I CA 0.137 61.399 61.300 -0.063 0.000 1.433 81 I CB 0.316 38.304 38.000 -0.020 0.000 1.354 81 I HN 0.375 nan 8.210 nan 0.000 0.579 82 Q N 2.683 122.427 119.800 -0.093 0.000 2.362 82 Q HA -0.221 4.078 4.340 -0.067 0.000 0.220 82 Q C 0.153 176.082 176.000 -0.119 0.000 0.713 82 Q CA 1.165 56.917 55.803 -0.086 0.000 1.345 82 Q CB -2.497 26.195 28.738 -0.077 0.000 1.570 82 Q HN 0.854 nan 8.270 nan 0.000 0.701 83 A N 0.696 123.419 122.820 -0.162 0.000 2.511 83 A HA 0.194 4.474 4.320 -0.067 0.000 0.242 83 A C 1.133 178.714 177.584 -0.006 0.000 1.069 83 A CA 0.681 52.638 52.037 -0.133 0.000 0.763 83 A CB 0.235 19.167 19.000 -0.113 0.000 1.001 83 A HN 0.337 nan 8.150 nan 0.000 0.498 84 Q N -0.032 119.804 119.800 0.060 0.000 2.317 84 Q HA 0.233 4.532 4.340 -0.067 0.000 0.220 84 Q C 0.062 176.115 176.000 0.089 0.000 0.873 84 Q CA 0.704 56.573 55.803 0.110 0.000 0.936 84 Q CB 0.519 29.400 28.738 0.238 0.000 1.105 84 Q HN 1.010 nan 8.270 nan 0.000 0.520 85 C N -3.412 115.952 119.300 0.106 0.000 3.259 85 C HA 0.949 5.369 4.460 -0.067 0.000 0.344 85 C C -1.423 173.633 174.990 0.109 0.000 1.401 85 C CA -1.013 58.069 59.018 0.107 0.000 1.219 85 C CB 1.047 28.858 27.740 0.119 0.000 1.521 85 C HN 0.142 nan 8.230 nan 0.000 0.455 86 A N 0.324 123.201 122.820 0.095 0.000 2.612 86 A HA 0.882 5.162 4.320 -0.067 0.000 0.293 86 A C -1.639 175.958 177.584 0.020 0.000 1.075 86 A CA -0.498 51.589 52.037 0.084 0.000 0.680 86 A CB 1.029 20.106 19.000 0.128 0.000 1.279 86 A HN 1.127 nan 8.150 nan 0.000 0.411 87 I N 1.517 122.078 120.570 -0.016 0.000 2.436 87 I HA 0.421 4.550 4.170 -0.067 0.000 0.289 87 I C -0.905 175.172 176.117 -0.066 0.000 1.010 87 I CA -0.398 60.840 61.300 -0.103 0.000 1.098 87 I CB 1.812 39.678 38.000 -0.224 0.000 1.266 87 I HN 0.497 nan 8.210 nan 0.000 0.434 88 I N 6.501 127.045 120.570 -0.044 0.000 2.339 88 I HA 0.411 4.541 4.170 -0.067 0.000 0.290 88 I C -0.251 175.828 176.117 -0.062 0.000 0.994 88 I CA -0.339 60.942 61.300 -0.032 0.000 1.191 88 I CB 1.635 39.689 38.000 0.090 0.000 1.343 88 I HN 0.514 nan 8.210 nan 0.000 0.458 89 M N 7.707 127.225 119.600 -0.137 0.000 2.404 89 M HA 0.574 5.014 4.480 -0.067 0.000 0.338 89 M C -1.242 175.066 176.300 0.013 0.000 1.150 89 M CA -0.505 54.701 55.300 -0.156 0.000 1.016 89 M CB 1.573 34.020 32.600 -0.255 0.000 1.672 89 M HN 0.537 nan 8.290 nan 0.000 0.448 90 F N 0.573 120.499 119.950 -0.040 0.000 2.691 90 F HA 0.738 5.225 4.527 -0.066 0.000 0.334 90 F C -1.324 174.487 175.800 0.017 0.000 1.107 90 F CA -1.199 56.811 58.000 0.017 0.000 0.991 90 F CB 0.813 39.879 39.000 0.110 0.000 1.400 90 F HN 0.405 nan 8.300 nan 0.000 0.503 91 D N 0.980 121.494 120.400 0.191 0.000 2.381 91 D HA 0.263 4.863 4.640 -0.067 0.000 0.235 91 D C 0.789 177.199 176.300 0.183 0.000 1.068 91 D CA -0.544 53.492 54.000 0.059 0.000 0.832 91 D CB 1.988 42.838 40.800 0.083 0.000 1.101 91 D HN 0.664 nan 8.370 nan 0.000 0.515 92 V N 2.124 122.062 119.914 0.041 0.000 3.241 92 V HA -0.051 4.029 4.120 -0.067 0.000 0.269 92 V C 1.418 177.563 176.094 0.085 0.000 1.151 92 V CA 1.869 64.241 62.300 0.121 0.000 1.158 92 V CB -1.282 30.537 31.823 -0.005 0.000 0.764 92 V HN 0.671 nan 8.190 nan 0.000 0.508 93 T N -3.423 111.174 114.554 0.072 0.000 3.086 93 T HA 0.255 4.565 4.350 -0.067 0.000 0.250 93 T C 0.768 175.509 174.700 0.069 0.000 1.074 93 T CA 0.597 62.732 62.100 0.059 0.000 0.988 93 T CB 0.033 68.928 68.868 0.046 0.000 0.988 93 T HN 0.523 nan 8.240 nan 0.000 0.530 94 S N 0.266 116.028 115.700 0.103 0.000 2.652 94 S HA 0.417 4.847 4.470 -0.067 0.000 0.252 94 S C 0.891 175.566 174.600 0.126 0.000 1.219 94 S CA -0.888 57.371 58.200 0.099 0.000 1.151 94 S CB 0.684 63.940 63.200 0.093 0.000 1.080 94 S HN 0.362 nan 8.310 nan 0.000 0.481 95 R N 2.150 122.702 120.500 0.088 0.000 2.127 95 R HA -0.065 4.234 4.340 -0.067 0.000 0.238 95 R C 2.090 178.444 176.300 0.090 0.000 1.134 95 R CA 1.479 57.629 56.100 0.084 0.000 0.975 95 R CB -0.452 29.874 30.300 0.044 0.000 0.865 95 R HN 0.548 nan 8.270 nan 0.000 0.447 96 V N 1.523 121.477 119.914 0.066 0.000 2.490 96 V HA -0.246 3.834 4.120 -0.067 0.000 0.250 96 V C 2.339 178.465 176.094 0.053 0.000 1.061 96 V CA 2.542 64.867 62.300 0.042 0.000 1.064 96 V CB -0.442 31.400 31.823 0.031 0.000 0.670 96 V HN 0.610 nan 8.190 nan 0.000 0.461 97 T N -2.654 111.966 114.554 0.110 0.000 2.867 97 T HA -0.256 4.054 4.350 -0.067 0.000 0.268 97 T C 1.848 176.624 174.700 0.125 0.000 1.057 97 T CA 1.836 64.031 62.100 0.158 0.000 1.136 97 T CB -0.663 68.337 68.868 0.221 0.000 0.874 97 T HN 0.627 nan 8.240 nan 0.000 0.466 98 Y N 2.275 122.517 120.300 -0.096 0.000 2.220 98 Y HA 0.148 4.663 4.550 -0.058 0.000 0.291 98 Y C 2.301 178.018 175.900 -0.306 0.000 1.129 98 Y CA 1.083 58.912 58.100 -0.452 0.000 1.161 98 Y CB -0.195 37.871 38.460 -0.656 0.000 0.997 98 Y HN 0.113 nan 8.280 nan 0.000 0.522 99 K N 0.043 120.310 120.400 -0.220 0.000 2.209 99 K HA -0.169 4.111 4.320 -0.067 0.000 0.204 99 K C 1.414 177.842 176.600 -0.286 0.000 1.048 99 K CA 1.665 57.798 56.287 -0.256 0.000 0.940 99 K CB -0.325 32.117 32.500 -0.097 0.000 0.729 99 K HN 0.512 nan 8.250 nan 0.000 0.451 100 N N 0.239 118.821 118.700 -0.198 0.000 2.467 100 N HA -0.037 4.663 4.740 -0.067 0.000 0.184 100 N C 1.356 176.764 175.510 -0.169 0.000 1.106 100 N CA -0.222 52.730 53.050 -0.163 0.000 0.892 100 N CB 0.357 38.825 38.487 -0.032 0.000 0.969 100 N HN -0.100 nan 8.380 nan 0.000 0.454 101 V N 1.979 121.701 119.914 -0.320 0.000 2.287 101 V HA -0.162 3.917 4.120 -0.067 0.000 0.248 101 V C -0.760 174.979 176.094 -0.592 0.000 1.053 101 V CA 1.891 63.957 62.300 -0.391 0.000 1.027 101 V CB -1.005 30.395 31.823 -0.705 0.000 0.646 101 V HN 0.221 nan 8.190 nan 0.000 0.447 102 P HA -0.109 nan 4.420 nan 0.000 0.216 102 P C 1.296 178.488 177.300 -0.180 0.000 1.150 102 P CA 1.342 64.120 63.100 -0.537 0.000 0.837 102 P CB -0.146 31.380 31.700 -0.289 0.000 0.786 103 N N -1.501 117.057 118.700 -0.237 0.000 2.084 103 N HA -0.162 4.538 4.740 -0.067 0.000 0.190 103 N C 1.721 177.086 175.510 -0.241 0.000 1.030 103 N CA 1.214 54.104 53.050 -0.267 0.000 0.849 103 N CB -0.986 37.252 38.487 -0.414 0.000 1.012 103 N HN 0.321 nan 8.380 nan 0.000 0.423 104 W N 1.222 122.476 121.300 -0.076 0.000 2.338 104 W HA -0.116 4.542 4.660 -0.004 0.000 0.304 104 W C 2.592 179.120 176.519 0.014 0.000 1.212 104 W CA 0.988 58.325 57.345 -0.012 0.000 1.264 104 W CB -0.641 28.817 29.460 -0.003 0.000 1.142 104 W HN 0.316 nan 8.180 nan 0.000 0.512 105 H N 0.879 120.037 119.070 0.146 0.000 2.352 105 H HA -0.176 4.337 4.556 -0.071 0.000 0.299 105 H C 2.397 177.777 175.328 0.086 0.000 1.097 105 H CA 2.069 58.211 56.048 0.157 0.000 1.311 105 H CB -0.166 29.768 29.762 0.287 0.000 1.377 105 H HN 0.116 nan 8.280 nan 0.000 0.504 106 R N 0.350 120.887 120.500 0.062 0.000 2.073 106 R HA -0.130 4.169 4.340 -0.067 0.000 0.234 106 R C 1.673 177.889 176.300 -0.139 0.000 1.134 106 R CA 1.984 58.060 56.100 -0.040 0.000 0.952 106 R CB -0.091 30.197 30.300 -0.019 0.000 0.850 106 R HN 0.330 nan 8.270 nan 0.000 0.433 107 D N 0.781 121.095 120.400 -0.143 0.000 2.117 107 D HA -0.167 4.433 4.640 -0.067 0.000 0.197 107 D C 1.849 177.867 176.300 -0.470 0.000 0.987 107 D CA 0.757 54.615 54.000 -0.237 0.000 0.829 107 D CB -0.258 40.455 40.800 -0.144 0.000 0.961 107 D HN 0.163 nan 8.370 nan 0.000 0.460 108 L N 0.668 121.675 121.223 -0.360 0.000 1.976 108 L HA -0.130 4.170 4.340 -0.067 0.000 0.209 108 L C 2.259 178.943 176.870 -0.310 0.000 1.071 108 L CA 1.427 56.038 54.840 -0.380 0.000 0.746 108 L CB -0.702 41.320 42.059 -0.061 0.000 0.890 108 L HN -0.107 nan 8.230 nan 0.000 0.432 109 V N 0.044 119.778 119.914 -0.299 0.000 2.490 109 V HA -0.256 3.824 4.120 -0.067 0.000 0.250 109 V C 2.770 178.763 176.094 -0.168 0.000 1.061 109 V CA 1.785 63.941 62.300 -0.239 0.000 1.064 109 V CB -0.799 30.839 31.823 -0.308 0.000 0.670 109 V HN 0.515 nan 8.190 nan 0.000 0.461 110 R N -0.149 120.241 120.500 -0.183 0.000 2.091 110 R HA -0.159 4.141 4.340 -0.067 0.000 0.238 110 R C 2.041 178.271 176.300 -0.117 0.000 1.136 110 R CA 1.992 58.012 56.100 -0.134 0.000 0.959 110 R CB -0.141 30.077 30.300 -0.136 0.000 0.856 110 R HN 0.440 nan 8.270 nan 0.000 0.437 111 V N -1.166 118.650 119.914 -0.163 0.000 2.685 111 V HA -0.113 3.967 4.120 -0.067 0.000 0.244 111 V C 1.733 177.793 176.094 -0.056 0.000 1.054 111 V CA 1.066 63.311 62.300 -0.092 0.000 1.076 111 V CB 0.512 32.290 31.823 -0.075 0.000 0.725 111 V HN 0.476 nan 8.190 nan 0.000 0.467 112 C N -0.817 118.438 119.300 -0.075 0.000 3.183 112 C HA 0.316 4.736 4.460 -0.067 0.000 0.285 112 C C 1.072 176.043 174.990 -0.031 0.000 1.313 112 C CA -0.839 58.159 59.018 -0.034 0.000 1.711 112 C CB -1.007 26.727 27.740 -0.011 0.000 2.135 112 C HN 0.718 nan 8.230 nan 0.000 0.651 113 E N 0.825 120.995 120.200 -0.051 0.000 3.454 113 E HA -0.361 3.949 4.350 -0.067 0.000 0.262 113 E C -0.101 176.485 176.600 -0.025 0.000 1.466 113 E CA 0.998 57.376 56.400 -0.036 0.000 2.118 113 E CB -1.077 28.613 29.700 -0.016 0.000 2.041 113 E HN 0.419 nan 8.360 nan 0.000 0.490 114 N N 1.609 120.311 118.700 0.002 0.000 2.623 114 N HA 0.123 4.822 4.740 -0.067 0.000 0.263 114 N C -0.006 175.531 175.510 0.045 0.000 1.218 114 N CA 0.093 53.161 53.050 0.029 0.000 0.949 114 N CB -0.822 37.684 38.487 0.033 0.000 1.270 114 N HN 0.368 nan 8.380 nan 0.000 0.507 115 I N -2.423 118.172 120.570 0.041 0.000 2.836 115 I HA 0.371 4.500 4.170 -0.067 0.000 0.285 115 I C -1.999 174.179 176.117 0.101 0.000 1.174 115 I CA -1.930 59.404 61.300 0.057 0.000 1.405 115 I CB -0.009 38.022 38.000 0.053 0.000 1.385 115 I HN 0.003 nan 8.210 nan 0.000 0.594 116 P HA 0.329 nan 4.420 nan 0.000 0.267 116 P C -0.808 176.643 177.300 0.251 0.000 1.205 116 P CA 0.376 63.606 63.100 0.216 0.000 0.765 116 P CB 0.473 32.246 31.700 0.122 0.000 0.828 117 I N 2.575 123.319 120.570 0.289 0.000 2.533 117 I HA 0.324 4.454 4.170 -0.067 0.000 0.290 117 I C -0.530 175.599 176.117 0.020 0.000 1.056 117 I CA -1.106 60.294 61.300 0.168 0.000 1.057 117 I CB 2.435 40.555 38.000 0.200 0.000 1.240 117 I HN -0.042 nan 8.210 nan 0.000 0.423 118 V N 5.970 125.845 119.914 -0.065 0.000 2.513 118 V HA 0.403 4.483 4.120 -0.067 0.000 0.299 118 V C -0.409 175.593 176.094 -0.154 0.000 1.035 118 V CA -0.737 61.414 62.300 -0.248 0.000 0.889 118 V CB 2.069 33.738 31.823 -0.257 0.000 0.988 118 V HN 0.413 nan 8.190 nan 0.000 0.440 119 L N 5.125 126.264 121.223 -0.140 0.000 2.275 119 L HA 0.619 4.918 4.340 -0.067 0.000 0.288 119 L C -0.527 176.262 176.870 -0.136 0.000 1.046 119 L CA 0.353 55.215 54.840 0.037 0.000 0.805 119 L CB 0.906 43.141 42.059 0.292 0.000 1.193 119 L HN 0.781 nan 8.230 nan 0.000 0.426 120 C N 3.797 122.991 119.300 -0.176 0.000 2.369 120 C HA 0.746 5.166 4.460 -0.067 0.000 0.322 120 C C 0.614 175.266 174.990 -0.563 0.000 1.258 120 C CA -0.879 57.864 59.018 -0.457 0.000 1.487 120 C CB 0.841 28.248 27.740 -0.555 0.000 2.165 120 C HN 0.989 nan 8.230 nan 0.000 0.483 121 G N 2.988 111.398 108.800 -0.650 0.000 2.404 121 G HA2 0.403 4.323 3.960 -0.067 0.000 0.316 121 G HA3 0.403 4.323 3.960 -0.067 0.000 0.316 121 G C -0.476 174.082 174.900 -0.569 0.000 1.074 121 G CA 0.009 44.444 45.100 -1.108 0.000 0.989 121 G HN 0.721 nan 8.290 nan 0.000 0.430 122 N N 1.263 119.650 118.700 -0.521 0.000 2.458 122 N HA 0.315 5.014 4.740 -0.067 0.000 0.271 122 N C 0.614 176.047 175.510 -0.128 0.000 1.210 122 N CA -0.498 52.401 53.050 -0.253 0.000 0.978 122 N CB 0.556 38.911 38.487 -0.220 0.000 1.206 122 N HN 0.525 nan 8.380 nan 0.000 0.536 123 K N -0.784 119.600 120.400 -0.026 0.000 3.299 123 K HA -0.119 4.161 4.320 -0.067 0.000 0.284 123 K C 0.670 177.290 176.600 0.034 0.000 1.235 123 K CA 0.719 57.017 56.287 0.019 0.000 0.833 123 K CB -2.443 30.063 32.500 0.010 0.000 1.330 123 K HN 0.416 nan 8.250 nan 0.000 0.510 124 V N -1.409 118.538 119.914 0.054 0.000 3.305 124 V HA -0.161 3.918 4.120 -0.067 0.000 0.269 124 V C 1.992 178.181 176.094 0.157 0.000 1.157 124 V CA 1.749 64.100 62.300 0.086 0.000 1.157 124 V CB -0.321 31.555 31.823 0.088 0.000 0.772 124 V HN 0.400 nan 8.190 nan 0.000 0.498 125 D N 1.141 121.599 120.400 0.097 0.000 2.264 125 D HA -0.091 4.509 4.640 -0.067 0.000 0.208 125 D C 0.933 177.273 176.300 0.067 0.000 0.966 125 D CA 0.427 54.465 54.000 0.064 0.000 0.864 125 D CB -0.195 40.636 40.800 0.052 0.000 0.933 125 D HN 0.550 nan 8.370 nan 0.000 0.499 126 I N 1.674 122.289 120.570 0.075 0.000 2.436 126 I HA -0.012 4.118 4.170 -0.067 0.000 0.289 126 I C 1.695 177.862 176.117 0.083 0.000 1.083 126 I CA -0.378 60.960 61.300 0.063 0.000 1.372 126 I CB 0.970 39.001 38.000 0.052 0.000 1.408 126 I HN -0.207 nan 8.210 nan 0.000 0.516 127 K N 3.114 123.552 120.400 0.063 0.000 2.044 127 K HA -0.208 4.071 4.320 -0.067 0.000 0.210 127 K C 0.628 177.278 176.600 0.083 0.000 1.049 127 K CA 1.442 57.769 56.287 0.066 0.000 0.927 127 K CB -0.095 32.425 32.500 0.033 0.000 0.713 127 K HN 0.558 nan 8.250 nan 0.000 0.443 128 D N 1.322 121.759 120.400 0.061 0.000 2.551 128 D HA -0.010 4.590 4.640 -0.067 0.000 0.223 128 D C -0.591 175.743 176.300 0.057 0.000 1.144 128 D CA 0.064 54.097 54.000 0.055 0.000 1.025 128 D CB -0.179 40.644 40.800 0.039 0.000 1.085 128 D HN -0.010 nan 8.370 nan 0.000 0.506 129 R N 2.392 122.936 120.500 0.074 0.000 2.340 129 R HA 0.119 4.418 4.340 -0.067 0.000 0.300 129 R C 0.929 177.242 176.300 0.023 0.000 1.069 129 R CA -0.371 55.756 56.100 0.044 0.000 0.984 129 R CB 0.687 31.006 30.300 0.031 0.000 1.003 129 R HN 0.041 nan 8.270 nan 0.000 0.459 130 K N 2.778 123.187 120.400 0.016 0.000 2.214 130 K HA 0.101 4.380 4.320 -0.067 0.000 0.201 130 K C 0.138 176.726 176.600 -0.019 0.000 1.049 130 K CA 0.708 57.000 56.287 0.009 0.000 0.978 130 K CB 0.481 32.996 32.500 0.024 0.000 0.842 130 K HN 0.366 nan 8.250 nan 0.000 0.474 131 V N 3.870 123.773 119.914 -0.019 0.000 2.304 131 V HA 0.176 4.256 4.120 -0.067 0.000 0.262 131 V C 0.118 176.143 176.094 -0.115 0.000 1.061 131 V CA -0.474 61.774 62.300 -0.086 0.000 0.872 131 V CB 0.546 32.341 31.823 -0.046 0.000 1.077 131 V HN 0.085 nan 8.190 nan 0.000 0.480 132 K N 2.479 122.797 120.400 -0.136 0.000 2.109 132 K HA 0.653 4.932 4.320 -0.067 0.000 0.243 132 K C 1.520 178.023 176.600 -0.162 0.000 1.006 132 K CA -0.048 56.159 56.287 -0.134 0.000 0.917 132 K CB 1.205 33.665 32.500 -0.066 0.000 1.081 132 K HN 0.502 nan 8.250 nan 0.000 0.468 133 A N 1.913 124.657 122.820 -0.128 0.000 1.903 133 A HA -0.297 3.982 4.320 -0.067 0.000 0.219 133 A C 1.895 179.403 177.584 -0.126 0.000 1.191 133 A CA 2.379 54.342 52.037 -0.123 0.000 0.638 133 A CB -0.790 18.187 19.000 -0.039 0.000 0.823 133 A HN 0.881 nan 8.150 nan 0.000 0.451 134 K N -0.786 119.559 120.400 -0.092 0.000 2.103 134 K HA -0.099 4.181 4.320 -0.067 0.000 0.207 134 K C 1.727 178.257 176.600 -0.116 0.000 1.048 134 K CA 1.905 58.142 56.287 -0.083 0.000 0.930 134 K CB -0.436 32.031 32.500 -0.056 0.000 0.716 134 K HN 0.293 nan 8.250 nan 0.000 0.444 135 S N 0.786 116.384 115.700 -0.171 0.000 2.496 135 S HA 0.170 4.600 4.470 -0.067 0.000 0.224 135 S C 0.735 175.129 174.600 -0.344 0.000 0.996 135 S CA 0.052 58.116 58.200 -0.226 0.000 0.927 135 S CB -0.102 62.937 63.200 -0.269 0.000 0.774 135 S HN 0.213 nan 8.310 nan 0.000 0.524 136 I N 2.830 123.184 120.570 -0.360 0.000 2.278 136 I HA 0.124 4.254 4.170 -0.067 0.000 0.296 136 I C 0.705 176.802 176.117 -0.033 0.000 1.121 136 I CA -0.196 60.875 61.300 -0.382 0.000 1.267 136 I CB 0.757 38.412 38.000 -0.576 0.000 1.447 136 I HN 0.043 nan 8.210 nan 0.000 0.509 137 V N 2.121 122.097 119.914 0.104 0.000 3.392 137 V HA 0.094 4.174 4.120 -0.067 0.000 0.285 137 V C 1.406 177.477 176.094 -0.039 0.000 1.582 137 V CA -0.002 62.275 62.300 -0.039 0.000 1.034 137 V CB -0.418 31.365 31.823 -0.065 0.000 0.846 137 V HN 0.568 nan 8.190 nan 0.000 0.431 138 F N 3.840 123.831 119.950 0.067 0.000 2.161 138 F HA -0.143 4.344 4.527 -0.066 0.000 0.300 138 F C 2.405 178.155 175.800 -0.084 0.000 1.089 138 F CA 2.666 60.635 58.000 -0.052 0.000 1.282 138 F CB -0.344 38.584 39.000 -0.120 0.000 1.010 138 F HN 0.605 nan 8.300 nan 0.000 0.485 139 H N -1.446 117.580 119.070 -0.072 0.000 2.389 139 H HA 0.001 4.516 4.556 -0.069 0.000 0.299 139 H C 2.285 177.471 175.328 -0.236 0.000 1.081 139 H CA 1.334 57.282 56.048 -0.166 0.000 1.345 139 H CB -0.676 29.060 29.762 -0.043 0.000 1.393 139 H HN 0.183 nan 8.280 nan 0.000 0.520 140 R N 1.106 121.100 120.500 -0.844 0.000 2.083 140 R HA -0.073 4.226 4.340 -0.067 0.000 0.237 140 R C 2.033 178.109 176.300 -0.373 0.000 1.137 140 R CA 1.742 57.505 56.100 -0.562 0.000 0.951 140 R CB -0.188 29.793 30.300 -0.533 0.000 0.851 140 R HN 0.416 nan 8.270 nan 0.000 0.434 141 K N 0.282 120.437 120.400 -0.407 0.000 2.515 141 K HA -0.049 4.231 4.320 -0.067 0.000 0.196 141 K C 1.066 177.419 176.600 -0.411 0.000 1.038 141 K CA 0.758 56.825 56.287 -0.367 0.000 0.967 141 K CB 0.260 32.536 32.500 -0.372 0.000 0.780 141 K HN -0.009 nan 8.250 nan 0.000 0.483 142 K N -0.337 119.782 120.400 -0.468 0.000 2.520 142 K HA 0.128 4.407 4.320 -0.067 0.000 0.206 142 K C -0.444 176.026 176.600 -0.217 0.000 1.122 142 K CA -0.004 56.020 56.287 -0.438 0.000 1.045 142 K CB 0.706 32.703 32.500 -0.837 0.000 0.932 142 K HN 0.078 nan 8.250 nan 0.000 0.571 143 N N 0.839 119.444 118.700 -0.159 0.000 2.829 143 N HA -0.161 4.538 4.740 -0.067 0.000 0.250 143 N C -0.877 174.629 175.510 -0.007 0.000 1.090 143 N CA 0.306 53.327 53.050 -0.048 0.000 0.781 143 N CB -0.940 37.549 38.487 0.004 0.000 1.124 143 N HN 0.115 nan 8.380 nan 0.000 0.559 144 L N 0.136 121.314 121.223 -0.076 0.000 2.360 144 L HA 0.463 4.763 4.340 -0.067 0.000 0.271 144 L C 0.703 177.430 176.870 -0.239 0.000 1.057 144 L CA -0.706 54.066 54.840 -0.114 0.000 0.803 144 L CB 1.245 43.279 42.059 -0.042 0.000 1.207 144 L HN 0.067 nan 8.230 nan 0.000 0.445 145 Q N 1.105 120.488 119.800 -0.695 0.000 2.235 145 Q HA 0.266 4.565 4.340 -0.067 0.000 0.250 145 Q C -1.516 174.058 176.000 -0.710 0.000 0.909 145 Q CA -0.117 55.143 55.803 -0.906 0.000 0.910 145 Q CB 1.245 28.814 28.738 -1.948 0.000 1.223 145 Q HN 0.374 nan 8.270 nan 0.000 0.432 146 Y N 3.427 123.195 120.300 -0.886 0.000 2.429 146 Y HA 0.593 5.102 4.550 -0.069 0.000 0.342 146 Y C -1.842 173.472 175.900 -0.976 0.000 1.004 146 Y CA -0.816 56.774 58.100 -0.850 0.000 1.075 146 Y CB 1.145 38.898 38.460 -1.177 0.000 1.214 146 Y HN 0.691 nan 8.280 nan 0.000 0.455 147 Y N 2.754 122.147 120.300 -1.511 0.000 2.492 147 Y HA 0.282 4.792 4.550 -0.067 0.000 0.346 147 Y C -0.570 174.537 175.900 -1.321 0.000 0.997 147 Y CA -1.450 55.982 58.100 -1.113 0.000 1.025 147 Y CB 1.344 39.425 38.460 -0.630 0.000 1.263 147 Y HN 0.569 nan 8.280 nan 0.000 0.454 148 D N 3.529 123.679 120.400 -0.416 0.000 2.414 148 D HA 0.402 5.002 4.640 -0.067 0.000 0.242 148 D C -0.188 176.045 176.300 -0.111 0.000 1.129 148 D CA 0.535 54.473 54.000 -0.103 0.000 0.885 148 D CB 0.682 41.613 40.800 0.218 0.000 1.198 148 D HN 0.575 nan 8.370 nan 0.000 0.437 149 I N -2.348 118.177 120.570 -0.076 0.000 2.994 149 I HA 0.549 4.678 4.170 -0.067 0.000 0.306 149 I C -0.877 175.343 176.117 0.171 0.000 1.195 149 I CA -0.903 60.403 61.300 0.009 0.000 1.001 149 I CB 2.456 40.365 38.000 -0.151 0.000 1.244 149 I HN 0.149 nan 8.210 nan 0.000 0.437 150 S N 2.676 118.560 115.700 0.307 0.000 2.745 150 S HA 0.671 5.101 4.470 -0.067 0.000 0.283 150 S C 0.663 175.433 174.600 0.283 0.000 1.170 150 S CA 0.065 58.415 58.200 0.250 0.000 1.119 150 S CB 1.350 64.701 63.200 0.251 0.000 1.035 150 S HN 1.016 nan 8.310 nan 0.000 0.483 151 A N 5.535 128.524 122.820 0.282 0.000 1.892 151 A HA -0.077 4.203 4.320 -0.067 0.000 0.218 151 A C 2.136 179.851 177.584 0.218 0.000 1.188 151 A CA 1.312 53.570 52.037 0.368 0.000 0.631 151 A CB -0.418 18.796 19.000 0.357 0.000 0.822 151 A HN 0.729 nan 8.150 nan 0.000 0.447 152 K N 0.240 120.734 120.400 0.155 0.000 2.283 152 K HA -0.067 4.212 4.320 -0.067 0.000 0.202 152 K C 1.789 178.443 176.600 0.089 0.000 1.048 152 K CA 1.438 57.785 56.287 0.101 0.000 0.948 152 K CB -0.211 32.336 32.500 0.079 0.000 0.742 152 K HN 0.694 nan 8.250 nan 0.000 0.458 153 S N -0.421 115.355 115.700 0.127 0.000 2.559 153 S HA 0.098 4.528 4.470 -0.067 0.000 0.226 153 S C 0.317 175.004 174.600 0.145 0.000 1.000 153 S CA -0.359 57.912 58.200 0.117 0.000 0.948 153 S CB 0.149 63.421 63.200 0.120 0.000 0.870 153 S HN 0.146 nan 8.310 nan 0.000 0.497 154 N N 0.028 118.830 118.700 0.170 0.000 2.828 154 N HA -0.205 4.495 4.740 -0.067 0.000 0.248 154 N C -0.430 175.254 175.510 0.289 0.000 1.044 154 N CA 1.049 54.209 53.050 0.184 0.000 0.851 154 N CB -2.057 36.458 38.487 0.047 0.000 1.136 154 N HN 0.725 nan 8.380 nan 0.000 0.572 155 Y N 2.578 122.981 120.300 0.172 0.000 2.650 155 Y HA 0.119 4.628 4.550 -0.068 0.000 0.331 155 Y C 1.006 177.010 175.900 0.175 0.000 1.165 155 Y CA 0.192 58.383 58.100 0.151 0.000 1.473 155 Y CB 0.007 38.539 38.460 0.119 0.000 1.224 155 Y HN 0.149 nan 8.280 nan 0.000 0.533 156 N N 3.982 122.437 118.700 -0.409 0.000 2.741 156 N HA -0.333 4.367 4.740 -0.067 0.000 0.251 156 N C 0.661 176.132 175.510 -0.066 0.000 1.112 156 N CA 1.298 54.098 53.050 -0.417 0.000 0.750 156 N CB -1.935 36.109 38.487 -0.739 0.000 1.119 156 N HN 0.809 nan 8.380 nan 0.000 0.561 157 F N 2.040 122.025 119.950 0.058 0.000 2.091 157 F HA -0.243 4.244 4.527 -0.067 0.000 0.299 157 F C 2.364 178.377 175.800 0.355 0.000 1.103 157 F CA 2.327 60.483 58.000 0.261 0.000 1.228 157 F CB 0.108 39.211 39.000 0.171 0.000 0.984 157 F HN 0.249 nan 8.300 nan 0.000 0.477 158 E N 0.483 120.875 120.200 0.320 0.000 2.358 158 E HA -0.148 4.162 4.350 -0.067 0.000 0.195 158 E C 1.723 178.372 176.600 0.083 0.000 1.010 158 E CA 0.607 57.231 56.400 0.374 0.000 0.856 158 E CB -0.481 29.547 29.700 0.547 0.000 0.795 158 E HN 0.365 nan 8.360 nan 0.000 0.504 159 K N 0.884 121.146 120.400 -0.230 0.000 2.009 159 K HA -0.081 4.199 4.320 -0.067 0.000 0.210 159 K C -0.381 175.878 176.600 -0.569 0.000 1.049 159 K CA 1.564 57.463 56.287 -0.646 0.000 0.929 159 K CB -1.534 30.139 32.500 -1.378 0.000 0.714 159 K HN 0.253 nan 8.250 nan 0.000 0.440 160 P HA -0.105 nan 4.420 nan 0.000 0.216 160 P C 1.407 178.461 177.300 -0.409 0.000 1.153 160 P CA 1.245 64.111 63.100 -0.391 0.000 0.848 160 P CB -0.156 31.162 31.700 -0.636 0.000 0.787 161 F N -1.152 118.583 119.950 -0.357 0.000 2.186 161 F HA -0.083 4.404 4.527 -0.066 0.000 0.299 161 F C 2.232 177.911 175.800 -0.202 0.000 1.090 161 F CA 0.776 58.435 58.000 -0.569 0.000 1.307 161 F CB -1.482 36.938 39.000 -0.966 0.000 1.019 161 F HN -0.157 nan 8.300 nan 0.000 0.489 162 L N -0.891 120.287 121.223 -0.075 0.000 2.056 162 L HA -0.171 4.129 4.340 -0.067 0.000 0.207 162 L C 2.117 178.900 176.870 -0.145 0.000 1.078 162 L CA 1.647 56.214 54.840 -0.454 0.000 0.749 162 L CB -1.046 40.599 42.059 -0.689 0.000 0.901 162 L HN 0.318 nan 8.230 nan 0.000 0.433 163 W N -0.177 121.020 121.300 -0.173 0.000 2.381 163 W HA -0.177 4.443 4.660 -0.067 0.000 0.301 163 W C 2.218 178.701 176.519 -0.061 0.000 1.205 163 W CA 1.919 59.224 57.345 -0.067 0.000 1.285 163 W CB -0.146 29.344 29.460 0.050 0.000 1.133 163 W HN 0.118 nan 8.180 nan 0.000 0.521 164 L N 0.376 121.701 121.223 0.170 0.000 2.046 164 L HA -0.204 4.095 4.340 -0.067 0.000 0.208 164 L C 2.752 179.603 176.870 -0.031 0.000 1.077 164 L CA 1.453 56.318 54.840 0.041 0.000 0.747 164 L CB -1.431 40.659 42.059 0.051 0.000 0.896 164 L HN 0.084 nan 8.230 nan 0.000 0.432 165 A N 0.231 123.150 122.820 0.165 0.000 1.883 165 A HA -0.243 4.037 4.320 -0.067 0.000 0.217 165 A C 2.371 179.916 177.584 -0.065 0.000 1.186 165 A CA 1.764 53.893 52.037 0.152 0.000 0.624 165 A CB -0.543 18.666 19.000 0.349 0.000 0.822 165 A HN 0.325 nan 8.150 nan 0.000 0.444 166 R N -0.470 119.934 120.500 -0.160 0.000 2.091 166 R HA -0.127 4.172 4.340 -0.067 0.000 0.238 166 R C 2.154 178.277 176.300 -0.295 0.000 1.136 166 R CA 1.560 57.525 56.100 -0.225 0.000 0.959 166 R CB -0.231 29.899 30.300 -0.284 0.000 0.856 166 R HN 0.339 nan 8.270 nan 0.000 0.437 167 K N 0.685 120.808 120.400 -0.462 0.000 2.057 167 K HA -0.087 4.192 4.320 -0.067 0.000 0.206 167 K C 2.169 178.602 176.600 -0.277 0.000 1.050 167 K CA 1.160 57.173 56.287 -0.457 0.000 0.935 167 K CB -0.258 31.836 32.500 -0.678 0.000 0.715 167 K HN 0.226 nan 8.250 nan 0.000 0.439 168 L N 0.596 121.648 121.223 -0.285 0.000 2.072 168 L HA -0.095 4.205 4.340 -0.067 0.000 0.205 168 L C 2.166 178.965 176.870 -0.120 0.000 1.079 168 L CA 0.591 55.251 54.840 -0.300 0.000 0.752 168 L CB -0.246 41.342 42.059 -0.785 0.000 0.906 168 L HN 0.046 nan 8.230 nan 0.000 0.436 169 I N -0.183 120.343 120.570 -0.073 0.000 2.761 169 I HA 0.022 4.151 4.170 -0.067 0.000 0.261 169 I C 1.559 177.669 176.117 -0.011 0.000 1.198 169 I CA 1.065 62.380 61.300 0.026 0.000 1.482 169 I CB -1.464 36.570 38.000 0.057 0.000 1.100 169 I HN 0.430 nan 8.210 nan 0.000 0.445 170 G N 2.195 110.956 108.800 -0.064 0.000 2.212 170 G HA2 -0.226 3.693 3.960 -0.067 0.000 0.255 170 G HA3 -0.226 3.693 3.960 -0.067 0.000 0.255 170 G C -0.130 174.739 174.900 -0.051 0.000 1.062 170 G CA 0.400 45.462 45.100 -0.064 0.000 0.815 170 G HN 0.405 nan 8.290 nan 0.000 0.497 171 D N -0.506 119.857 120.400 -0.062 0.000 2.402 171 D HA 0.499 5.099 4.640 -0.067 0.000 0.252 171 D C -1.286 174.974 176.300 -0.067 0.000 1.294 171 D CA -2.039 51.935 54.000 -0.044 0.000 0.948 171 D CB 1.630 42.422 40.800 -0.014 0.000 1.202 171 D HN 0.036 nan 8.370 nan 0.000 0.561 172 P HA 0.046 nan 4.420 nan 0.000 0.226 172 P C 0.494 177.763 177.300 -0.053 0.000 1.153 172 P CA 0.527 63.582 63.100 -0.074 0.000 0.777 172 P CB 0.387 32.056 31.700 -0.052 0.000 0.794 173 N N -0.925 117.755 118.700 -0.034 0.000 2.230 173 N HA 0.063 4.763 4.740 -0.067 0.000 0.202 173 N C 0.320 175.822 175.510 -0.013 0.000 1.119 173 N CA -0.234 52.805 53.050 -0.018 0.000 0.851 173 N CB 0.019 38.504 38.487 -0.003 0.000 0.990 173 N HN 0.147 nan 8.380 nan 0.000 0.497 174 L N 2.112 123.321 121.223 -0.024 0.000 2.490 174 L HA 0.018 4.318 4.340 -0.067 0.000 0.274 174 L C 0.198 177.046 176.870 -0.038 0.000 1.201 174 L CA 0.735 55.573 54.840 -0.005 0.000 0.869 174 L CB 0.349 42.407 42.059 -0.003 0.000 1.123 174 L HN -0.002 nan 8.230 nan 0.000 0.484 175 E N 3.853 124.067 120.200 0.022 0.000 2.312 175 E HA 0.347 4.657 4.350 -0.067 0.000 0.267 175 E C -1.268 175.449 176.600 0.196 0.000 0.894 175 E CA -0.613 55.795 56.400 0.014 0.000 0.773 175 E CB 1.531 31.265 29.700 0.055 0.000 1.241 175 E HN 0.242 nan 8.360 nan 0.000 0.432 176 F N 1.407 121.427 119.950 0.116 0.000 2.420 176 F HA 0.044 4.530 4.527 -0.068 0.000 0.352 176 F C 1.686 177.572 175.800 0.144 0.000 1.108 176 F CA -1.036 57.064 58.000 0.166 0.000 1.162 176 F CB 0.641 39.768 39.000 0.211 0.000 1.118 176 F HN 0.241 nan 8.300 nan 0.000 0.510 177 V N 0.717 120.833 119.914 0.336 0.000 2.951 177 V HA 0.502 4.582 4.120 -0.067 0.000 0.255 177 V C 0.676 176.872 176.094 0.170 0.000 1.088 177 V CA 0.864 63.286 62.300 0.205 0.000 1.109 177 V CB -0.846 31.069 31.823 0.153 0.000 0.724 177 V HN 0.715 nan 8.190 nan 0.000 0.471 178 A N -0.105 122.835 122.820 0.200 0.000 2.604 178 A HA 0.761 5.041 4.320 -0.067 0.000 0.295 178 A C -0.929 176.753 177.584 0.162 0.000 1.067 178 A CA -0.606 51.516 52.037 0.141 0.000 0.683 178 A CB 1.420 20.461 19.000 0.068 0.000 1.281 178 A HN 0.293 nan 8.150 nan 0.000 0.407 179 M N 2.073 121.749 119.600 0.126 0.000 2.233 179 M HA 0.547 4.986 4.480 -0.067 0.000 0.350 179 M C -2.164 174.130 176.300 -0.011 0.000 1.176 179 M CA -1.348 54.021 55.300 0.114 0.000 1.150 179 M CB 0.042 32.705 32.600 0.104 0.000 1.530 179 M HN 0.490 nan 8.290 nan 0.000 0.459 180 P HA 0.263 nan 4.420 nan 0.000 0.272 180 P C -1.528 175.573 177.300 -0.330 0.000 1.240 180 P CA -0.429 62.479 63.100 -0.320 0.000 0.791 180 P CB 0.239 31.538 31.700 -0.668 0.000 0.978 181 A N 2.277 124.880 122.820 -0.362 0.000 2.491 181 A HA 0.352 4.632 4.320 -0.067 0.000 0.261 181 A C -0.104 177.246 177.584 -0.389 0.000 1.101 181 A CA 0.003 51.862 52.037 -0.297 0.000 0.772 181 A CB -0.910 17.949 19.000 -0.235 0.000 1.043 181 A HN 0.461 nan 8.150 nan 0.000 0.501 182 L N 2.069 123.101 121.223 -0.318 0.000 2.333 182 L HA 0.635 4.935 4.340 -0.067 0.000 0.269 182 L C 0.849 177.576 176.870 -0.237 0.000 1.010 182 L CA -0.949 53.674 54.840 -0.362 0.000 0.818 182 L CB 1.770 43.574 42.059 -0.424 0.000 1.306 182 L HN 0.777 nan 8.230 nan 0.000 0.430 183 A N 2.794 125.484 122.820 -0.217 0.000 2.567 183 A HA 0.289 4.568 4.320 -0.067 0.000 0.240 183 A C -2.269 175.248 177.584 -0.110 0.000 1.053 183 A CA -0.634 51.322 52.037 -0.135 0.000 0.755 183 A CB -0.848 18.089 19.000 -0.105 0.000 0.978 183 A HN 0.399 nan 8.150 nan 0.000 0.507 184 P HA 0.180 nan 4.420 nan 0.000 0.266 184 P C -2.392 174.887 177.300 -0.035 0.000 1.195 184 P CA -0.657 62.411 63.100 -0.053 0.000 0.768 184 P CB -0.293 31.383 31.700 -0.041 0.000 0.838 185 P HA -0.032 nan 4.420 nan 0.000 0.263 185 P C 0.446 177.750 177.300 0.006 0.000 1.175 185 P CA 0.654 63.758 63.100 0.006 0.000 0.761 185 P CB 0.418 32.131 31.700 0.021 0.000 0.794 186 E N 0.746 120.956 120.200 0.016 0.000 2.364 186 E HA 0.062 4.372 4.350 -0.067 0.000 0.196 186 E C 0.513 177.125 176.600 0.019 0.000 0.990 186 E CA 0.231 56.640 56.400 0.015 0.000 0.886 186 E CB 0.369 30.080 29.700 0.019 0.000 0.866 186 E HN 0.356 nan 8.360 nan 0.000 0.493 187 V N -1.885 118.046 119.914 0.028 0.000 2.914 187 V HA 0.490 4.570 4.120 -0.067 0.000 0.314 187 V C -0.139 175.970 176.094 0.025 0.000 1.084 187 V CA -1.144 61.171 62.300 0.025 0.000 0.963 187 V CB 2.017 33.859 31.823 0.031 0.000 1.025 187 V HN -0.258 nan 8.190 nan 0.000 0.432 188 V N 4.173 124.096 119.914 0.014 0.000 2.498 188 V HA 0.361 4.441 4.120 -0.067 0.000 0.279 188 V C 0.361 176.453 176.094 -0.003 0.000 1.048 188 V CA -0.143 62.162 62.300 0.008 0.000 0.967 188 V CB 1.240 33.062 31.823 -0.001 0.000 0.988 188 V HN 0.979 nan 8.190 nan 0.000 0.473 189 M N 4.886 124.482 119.600 -0.006 0.000 2.151 189 M HA 0.297 4.737 4.480 -0.067 0.000 0.349 189 M C -0.113 176.133 176.300 -0.090 0.000 1.284 189 M CA -0.517 54.745 55.300 -0.064 0.000 1.173 189 M CB 0.064 32.606 32.600 -0.096 0.000 1.469 189 M HN 0.679 nan 8.290 nan 0.000 0.439 190 D N 6.926 127.267 120.400 -0.098 0.000 2.502 190 D HA 0.017 4.617 4.640 -0.067 0.000 0.249 190 D C -1.834 174.391 176.300 -0.125 0.000 1.188 190 D CA -1.026 52.916 54.000 -0.097 0.000 0.890 190 D CB 1.066 41.803 40.800 -0.104 0.000 1.140 190 D HN 0.403 nan 8.370 nan 0.000 0.505 191 P HA -0.132 nan 4.420 nan 0.000 0.216 191 P C 0.975 178.228 177.300 -0.078 0.000 1.150 191 P CA 1.607 64.671 63.100 -0.060 0.000 0.837 191 P CB 0.080 31.768 31.700 -0.020 0.000 0.786 192 A N -0.564 122.204 122.820 -0.086 0.000 1.908 192 A HA -0.191 4.088 4.320 -0.067 0.000 0.218 192 A C 2.152 179.639 177.584 -0.161 0.000 1.181 192 A CA 1.550 53.528 52.037 -0.098 0.000 0.627 192 A CB -1.675 17.273 19.000 -0.088 0.000 0.818 192 A HN 0.162 nan 8.150 nan 0.000 0.445 193 L N -0.381 120.706 121.223 -0.227 0.000 2.083 193 L HA -0.039 4.261 4.340 -0.067 0.000 0.209 193 L C 2.694 179.282 176.870 -0.469 0.000 1.083 193 L CA 2.041 56.630 54.840 -0.417 0.000 0.752 193 L CB -0.702 41.111 42.059 -0.409 0.000 0.899 193 L HN 0.350 nan 8.230 nan 0.000 0.433 194 A N -0.540 122.103 122.820 -0.295 0.000 1.902 194 A HA -0.120 4.160 4.320 -0.067 0.000 0.217 194 A C 2.459 180.052 177.584 0.015 0.000 1.181 194 A CA 1.805 53.726 52.037 -0.193 0.000 0.623 194 A CB -1.177 17.677 19.000 -0.243 0.000 0.818 194 A HN 0.545 nan 8.150 nan 0.000 0.443 195 A N -0.954 121.859 122.820 -0.011 0.000 1.902 195 A HA -0.215 4.065 4.320 -0.067 0.000 0.217 195 A C 2.169 179.790 177.584 0.062 0.000 1.181 195 A CA 2.214 54.277 52.037 0.044 0.000 0.623 195 A CB -0.550 18.453 19.000 0.004 0.000 0.818 195 A HN 0.551 nan 8.150 nan 0.000 0.443 196 Q N -1.270 118.511 119.800 -0.031 0.000 2.050 196 Q HA -0.177 4.122 4.340 -0.067 0.000 0.202 196 Q C 1.817 177.922 176.000 0.176 0.000 0.980 196 Q CA 2.003 57.810 55.803 0.005 0.000 0.840 196 Q CB -0.560 28.100 28.738 -0.131 0.000 0.898 196 Q HN 0.663 nan 8.270 nan 0.000 0.424 197 Y N 1.005 121.359 120.300 0.090 0.000 2.165 197 Y HA -0.166 4.345 4.550 -0.065 0.000 0.286 197 Y C 2.114 178.104 175.900 0.149 0.000 1.155 197 Y CA 1.550 59.717 58.100 0.110 0.000 1.164 197 Y CB -0.577 37.941 38.460 0.097 0.000 0.978 197 Y HN 0.340 nan 8.280 nan 0.000 0.513 198 E N -1.371 119.031 120.200 0.338 0.000 2.077 198 E HA -0.258 4.052 4.350 -0.067 0.000 0.193 198 E C 1.992 178.720 176.600 0.214 0.000 0.989 198 E CA 1.390 57.948 56.400 0.265 0.000 0.800 198 E CB -0.319 29.529 29.700 0.247 0.000 0.746 198 E HN 0.563 nan 8.360 nan 0.000 0.452 199 H N 1.199 120.345 119.070 0.128 0.000 2.321 199 H HA -0.130 4.386 4.556 -0.067 0.000 0.300 199 H C 1.519 176.902 175.328 0.093 0.000 1.087 199 H CA 2.053 58.156 56.048 0.092 0.000 1.319 199 H CB 0.020 29.823 29.762 0.068 0.000 1.379 199 H HN 0.053 nan 8.280 nan 0.000 0.501 200 D N 0.262 120.759 120.400 0.163 0.000 2.149 200 D HA -0.161 4.438 4.640 -0.067 0.000 0.198 200 D C 2.406 178.717 176.300 0.018 0.000 0.990 200 D CA 1.112 55.165 54.000 0.087 0.000 0.839 200 D CB -0.303 40.607 40.800 0.184 0.000 0.948 200 D HN 0.420 nan 8.370 nan 0.000 0.460 201 L N 0.662 121.923 121.223 0.064 0.000 2.056 201 L HA -0.144 4.156 4.340 -0.067 0.000 0.207 201 L C 2.369 179.243 176.870 0.006 0.000 1.078 201 L CA 1.085 55.954 54.840 0.048 0.000 0.749 201 L CB -0.248 41.878 42.059 0.112 0.000 0.901 201 L HN 0.001 nan 8.230 nan 0.000 0.433 202 E N -0.474 119.714 120.200 -0.021 0.000 2.038 202 E HA -0.216 4.094 4.350 -0.067 0.000 0.195 202 E C 2.231 178.775 176.600 -0.093 0.000 1.000 202 E CA 1.532 57.901 56.400 -0.051 0.000 0.803 202 E CB -0.199 29.460 29.700 -0.068 0.000 0.750 202 E HN 0.233 nan 8.360 nan 0.000 0.448 203 V N 1.569 121.377 119.914 -0.177 0.000 2.282 203 V HA -0.322 3.757 4.120 -0.067 0.000 0.249 203 V C 2.366 178.414 176.094 -0.077 0.000 1.057 203 V CA 1.964 64.173 62.300 -0.151 0.000 1.032 203 V CB -0.847 30.861 31.823 -0.191 0.000 0.645 203 V HN 0.353 nan 8.190 nan 0.000 0.447 204 A N -0.619 122.166 122.820 -0.059 0.000 1.933 204 A HA -0.290 3.990 4.320 -0.067 0.000 0.218 204 A C 2.139 179.700 177.584 -0.039 0.000 1.175 204 A CA 2.028 54.039 52.037 -0.043 0.000 0.628 204 A CB -0.534 18.443 19.000 -0.038 0.000 0.814 204 A HN 0.533 nan 8.150 nan 0.000 0.444 205 Q N 0.195 119.979 119.800 -0.027 0.000 2.488 205 Q HA -0.057 4.242 4.340 -0.067 0.000 0.211 205 Q C 1.340 177.319 176.000 -0.034 0.000 0.967 205 Q CA 1.536 57.325 55.803 -0.023 0.000 0.926 205 Q CB -0.585 28.153 28.738 0.000 0.000 0.992 205 Q HN 0.678 nan 8.270 nan 0.000 0.506 206 T N -2.996 111.535 114.554 -0.037 0.000 3.264 206 T HA 0.315 4.625 4.350 -0.067 0.000 0.257 206 T C 0.142 174.821 174.700 -0.035 0.000 0.976 206 T CA -0.295 61.785 62.100 -0.034 0.000 0.908 206 T CB 0.228 69.076 68.868 -0.032 0.000 1.082 206 T HN -0.038 nan 8.240 nan 0.000 0.567 207 T N 0.000 114.528 114.554 -0.043 0.000 3.816 207 T HA 0.000 4.310 4.350 -0.067 0.000 0.228 207 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 207 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658