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 2xl2_1_B DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.286 176.094 0.321 0.000 1.182 31 V CA 0.000 62.442 62.300 0.237 0.000 1.235 31 V CB 0.000 31.903 31.823 0.134 0.000 1.184 32 K N 1.812 122.309 120.400 0.161 0.000 2.469 32 K HA 0.658 4.978 4.320 -0.000 0.000 0.254 32 K C -2.939 173.541 176.600 -0.199 0.000 0.939 32 K CA -1.706 54.534 56.287 -0.079 0.000 0.812 32 K CB 2.447 34.892 32.500 -0.092 0.000 1.301 32 K HN 0.135 nan 8.250 nan 0.000 0.433 33 P HA 0.220 nan 4.420 nan 0.000 0.281 33 P C -1.007 176.115 177.300 -0.297 0.000 1.264 33 P CA -0.673 62.171 63.100 -0.427 0.000 0.824 33 P CB 0.475 31.781 31.700 -0.657 0.000 1.092 34 N N -0.023 118.507 118.700 -0.283 0.000 2.679 34 N HA 0.094 4.834 4.740 -0.000 0.000 0.302 34 N C -1.157 174.257 175.510 -0.161 0.000 1.941 34 N CA -0.534 52.408 53.050 -0.180 0.000 0.875 34 N CB -0.817 37.593 38.487 -0.129 0.000 1.278 34 N HN 0.196 nan 8.380 nan 0.000 0.490 35 Y N 1.347 121.580 120.300 -0.112 0.000 2.717 35 Y HA 0.312 4.862 4.550 -0.000 0.000 0.330 35 Y C 1.014 176.947 175.900 0.054 0.000 1.217 35 Y CA 0.307 58.393 58.100 -0.024 0.000 1.506 35 Y CB 0.585 38.987 38.460 -0.096 0.000 1.268 35 Y HN 0.474 nan 8.280 nan 0.000 0.561 36 A N 4.384 127.381 122.820 0.294 0.000 2.435 36 A HA 0.531 4.851 4.320 -0.000 0.000 0.304 36 A C -1.064 176.725 177.584 0.341 0.000 1.064 36 A CA -0.989 51.222 52.037 0.291 0.000 0.727 36 A CB 1.119 20.178 19.000 0.099 0.000 1.284 36 A HN 0.788 nan 8.150 nan 0.000 0.415 37 L N 1.645 123.009 121.223 0.235 0.000 2.540 37 L HA 0.095 4.434 4.340 -0.000 0.000 0.276 37 L C 0.569 177.262 176.870 -0.297 0.000 1.212 37 L CA 0.201 54.841 54.840 -0.333 0.000 0.893 37 L CB 0.599 42.350 42.059 -0.514 0.000 1.138 37 L HN 0.811 nan 8.230 nan 0.000 0.491 38 K N 4.237 124.403 120.400 -0.391 0.000 2.403 38 K HA 0.282 4.602 4.320 -0.000 0.000 0.199 38 K C -0.609 175.414 176.600 -0.962 0.000 1.199 38 K CA 0.621 56.559 56.287 -0.581 0.000 0.924 38 K CB 0.569 32.824 32.500 -0.409 0.000 1.137 38 K HN 0.322 nan 8.250 nan 0.000 0.510 39 F N 0.297 120.105 119.950 -0.238 0.000 2.591 39 F HA 0.349 4.876 4.527 -0.000 0.000 0.309 39 F C -0.375 175.248 175.800 -0.295 0.000 1.098 39 F CA -0.774 57.103 58.000 -0.204 0.000 0.937 39 F CB 2.233 41.160 39.000 -0.122 0.000 1.250 39 F HN -0.391 nan 8.300 nan 0.000 0.447 40 T N 4.199 118.726 114.554 -0.044 0.000 2.786 40 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 40 T C -0.681 173.946 174.700 -0.122 0.000 0.992 40 T CA -0.588 61.426 62.100 -0.144 0.000 0.954 40 T CB 0.702 69.473 68.868 -0.161 0.000 0.934 40 T HN 0.327 nan 8.240 nan 0.000 0.440 41 L N 2.785 123.855 121.223 -0.256 0.000 2.280 41 L HA 0.796 5.135 4.340 -0.000 0.000 0.287 41 L C 0.230 176.930 176.870 -0.283 0.000 1.023 41 L CA -1.051 53.530 54.840 -0.431 0.000 0.819 41 L CB 0.975 42.344 42.059 -1.150 0.000 1.212 41 L HN 0.636 nan 8.230 nan 0.000 0.420 42 A N 1.890 124.688 122.820 -0.036 0.000 2.337 42 A HA 0.899 5.219 4.320 -0.000 0.000 0.329 42 A C 0.580 178.278 177.584 0.190 0.000 1.146 42 A CA 0.351 52.427 52.037 0.064 0.000 0.800 42 A CB 1.681 20.699 19.000 0.030 0.000 1.220 42 A HN 0.905 nan 8.150 nan 0.000 0.472 43 G N 0.218 109.101 108.800 0.138 0.000 4.081 43 G HA2 0.061 4.020 3.960 -0.000 0.000 0.192 43 G HA3 0.061 4.020 3.960 -0.000 0.000 0.192 43 G C 0.064 174.925 174.900 -0.065 0.000 0.917 43 G CA -0.368 44.723 45.100 -0.015 0.000 0.915 43 G HN 0.730 nan 8.290 nan 0.000 0.330 44 H N 1.917 121.055 119.070 0.114 0.000 2.848 44 H HA 0.298 4.854 4.556 -0.001 0.000 0.341 44 H C 1.306 176.651 175.328 0.030 0.000 1.060 44 H CA 1.387 57.475 56.048 0.067 0.000 1.444 44 H CB 1.549 31.367 29.762 0.092 0.000 1.446 44 H HN 0.331 nan 8.280 nan 0.000 0.583 45 T N 0.266 114.908 114.554 0.145 0.000 3.069 45 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 45 T C 0.505 175.242 174.700 0.061 0.000 1.053 45 T CA -0.168 61.975 62.100 0.072 0.000 0.964 45 T CB 0.765 69.655 68.868 0.037 0.000 1.005 45 T HN 0.400 nan 8.240 nan 0.000 0.532 46 K N 0.254 120.698 120.400 0.072 0.000 2.499 46 K HA 0.712 5.032 4.320 -0.000 0.000 0.277 46 K C -0.830 175.771 176.600 0.001 0.000 1.025 46 K CA -1.181 55.123 56.287 0.028 0.000 0.900 46 K CB 1.523 34.033 32.500 0.016 0.000 1.494 46 K HN 0.068 nan 8.250 nan 0.000 0.442 47 A N 1.150 123.951 122.820 -0.031 0.000 2.608 47 A HA 0.060 4.380 4.320 -0.000 0.000 0.239 47 A C 0.268 177.787 177.584 -0.108 0.000 1.018 47 A CA 0.123 52.120 52.037 -0.068 0.000 0.766 47 A CB -0.397 18.553 19.000 -0.084 0.000 0.928 47 A HN 0.355 nan 8.150 nan 0.000 0.512 48 V N 3.005 122.844 119.914 -0.125 0.000 2.881 48 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 48 V C 1.467 177.484 176.094 -0.127 0.000 1.070 48 V CA 0.777 62.963 62.300 -0.191 0.000 1.074 48 V CB 1.510 33.247 31.823 -0.144 0.000 1.012 48 V HN 1.325 nan 8.190 nan 0.000 0.482 49 S N 0.171 115.807 115.700 -0.106 0.000 2.619 49 S HA 0.261 4.730 4.470 -0.000 0.000 0.238 49 S C 0.452 175.104 174.600 0.087 0.000 1.068 49 S CA 0.408 58.606 58.200 -0.003 0.000 0.926 49 S CB 0.553 63.759 63.200 0.009 0.000 0.864 49 S HN 1.234 nan 8.310 nan 0.000 0.493 50 S N 0.474 116.156 115.700 -0.029 0.000 2.552 50 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 50 S C -1.253 173.244 174.600 -0.172 0.000 1.150 50 S CA -0.223 57.874 58.200 -0.172 0.000 0.849 50 S CB 1.279 64.294 63.200 -0.308 0.000 1.113 50 S HN 1.263 nan 8.310 nan 0.000 0.458 51 V N -0.197 119.577 119.914 -0.234 0.000 2.876 51 V HA 0.920 5.039 4.120 -0.000 0.000 0.312 51 V C -1.272 174.732 176.094 -0.150 0.000 1.085 51 V CA -0.804 61.408 62.300 -0.147 0.000 0.945 51 V CB 1.873 33.606 31.823 -0.150 0.000 1.017 51 V HN 0.979 nan 8.190 nan 0.000 0.428 52 K N 2.767 123.145 120.400 -0.037 0.000 2.535 52 K HA 0.549 4.868 4.320 -0.000 0.000 0.251 52 K C -1.701 175.006 176.600 0.179 0.000 0.942 52 K CA -0.248 56.113 56.287 0.124 0.000 0.798 52 K CB 2.481 35.157 32.500 0.294 0.000 1.267 52 K HN 0.687 nan 8.250 nan 0.000 0.434 53 F N 1.710 121.764 119.950 0.174 0.000 2.410 53 F HA 0.104 4.631 4.527 -0.000 0.000 0.348 53 F C 1.471 177.077 175.800 -0.322 0.000 1.106 53 F CA -0.005 57.994 58.000 -0.002 0.000 1.163 53 F CB 0.956 39.916 39.000 -0.067 0.000 1.129 53 F HN 0.406 nan 8.300 nan 0.000 0.516 54 S N 3.969 119.272 115.700 -0.662 0.000 2.560 54 S HA 0.115 4.585 4.470 -0.000 0.000 0.284 54 S C -1.933 172.318 174.600 -0.583 0.000 1.327 54 S CA -1.021 56.272 58.200 -1.511 0.000 1.055 54 S CB 1.000 63.071 63.200 -1.882 0.000 0.868 54 S HN 0.396 nan 8.310 nan 0.000 0.506 55 P HA -0.147 nan 4.420 nan 0.000 0.216 55 P C 1.052 178.237 177.300 -0.191 0.000 1.150 55 P CA 1.452 64.443 63.100 -0.182 0.000 0.837 55 P CB -0.265 31.387 31.700 -0.078 0.000 0.786 56 N N -0.868 117.714 118.700 -0.196 0.000 2.571 56 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 56 N C 1.307 176.719 175.510 -0.163 0.000 1.154 56 N CA 1.169 54.138 53.050 -0.135 0.000 0.907 56 N CB -1.396 37.046 38.487 -0.075 0.000 0.977 56 N HN 0.198 nan 8.380 nan 0.000 0.449 57 G N -0.343 108.294 108.800 -0.273 0.000 2.189 57 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 57 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 57 G C 0.908 175.713 174.900 -0.158 0.000 0.975 57 G CA 0.569 45.466 45.100 -0.338 0.000 0.644 57 G HN 0.415 nan 8.290 nan 0.000 0.537 58 E N -0.936 119.082 120.200 -0.303 0.000 2.112 58 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 58 E C 0.834 176.955 176.600 -0.799 0.000 0.979 58 E CA 0.908 56.928 56.400 -0.633 0.000 0.814 58 E CB 0.100 29.200 29.700 -1.000 0.000 0.762 58 E HN 0.747 nan 8.360 nan 0.000 0.460 59 W N 0.087 121.346 121.300 -0.069 0.000 2.799 59 W HA 0.501 5.162 4.660 0.001 0.000 0.349 59 W C -0.646 175.938 176.519 0.108 0.000 1.100 59 W CA -1.012 56.356 57.345 0.038 0.000 1.174 59 W CB 0.830 30.351 29.460 0.101 0.000 1.427 59 W HN -0.205 nan 8.180 nan 0.000 0.547 60 L N 2.594 124.097 121.223 0.466 0.000 2.333 60 L HA 0.850 5.190 4.340 -0.000 0.000 0.280 60 L C -0.351 176.836 176.870 0.528 0.000 1.004 60 L CA -0.629 54.381 54.840 0.284 0.000 0.820 60 L CB 0.971 43.017 42.059 -0.022 0.000 1.247 60 L HN 0.531 nan 8.230 nan 0.000 0.416 61 A N 3.294 126.433 122.820 0.532 0.000 2.312 61 A HA 0.868 5.188 4.320 -0.000 0.000 0.328 61 A C -0.551 177.167 177.584 0.224 0.000 1.158 61 A CA -0.036 52.190 52.037 0.314 0.000 0.821 61 A CB 1.055 20.040 19.000 -0.026 0.000 1.170 61 A HN 0.856 nan 8.150 nan 0.000 0.490 62 S N 0.606 116.457 115.700 0.250 0.000 2.549 62 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 62 S C -0.445 174.243 174.600 0.147 0.000 1.109 62 S CA 0.009 58.346 58.200 0.230 0.000 0.905 62 S CB 1.517 65.007 63.200 0.484 0.000 1.081 62 S HN 1.799 nan 8.310 nan 0.000 0.477 63 S N 0.930 116.630 115.700 -0.000 0.000 2.566 63 S HA 0.880 5.350 4.470 -0.000 0.000 0.298 63 S C -0.455 174.015 174.600 -0.217 0.000 1.083 63 S CA -0.597 57.573 58.200 -0.051 0.000 0.978 63 S CB 1.588 64.776 63.200 -0.019 0.000 1.073 63 S HN 1.376 nan 8.310 nan 0.000 0.491 64 S N 0.202 115.777 115.700 -0.207 0.000 2.618 64 S HA 0.672 5.141 4.470 -0.000 0.000 0.277 64 S C 0.806 175.352 174.600 -0.091 0.000 1.138 64 S CA -0.227 57.812 58.200 -0.267 0.000 0.844 64 S CB 1.109 64.000 63.200 -0.516 0.000 1.127 64 S HN 1.542 nan 8.310 nan 0.000 0.474 65 A N 1.442 124.217 122.820 -0.074 0.000 2.178 65 A HA -0.019 4.300 4.320 -0.000 0.000 0.218 65 A C 1.240 178.824 177.584 -0.001 0.000 1.157 65 A CA 1.801 53.817 52.037 -0.034 0.000 0.689 65 A CB -0.870 18.108 19.000 -0.038 0.000 0.787 65 A HN 0.900 nan 8.150 nan 0.000 0.465 66 D N -1.225 119.188 120.400 0.022 0.000 2.324 66 D HA -0.008 4.631 4.640 -0.000 0.000 0.235 66 D C 0.598 176.939 176.300 0.070 0.000 1.095 66 D CA 0.370 54.406 54.000 0.060 0.000 0.871 66 D CB -0.400 40.464 40.800 0.108 0.000 0.906 66 D HN 0.489 nan 8.370 nan 0.000 0.522 67 K N -1.498 118.938 120.400 0.059 0.000 3.553 67 K HA -0.166 4.154 4.320 -0.000 0.000 0.303 67 K C -0.190 176.471 176.600 0.102 0.000 1.327 67 K CA 0.671 57.008 56.287 0.083 0.000 0.983 67 K CB -1.784 30.770 32.500 0.089 0.000 1.275 67 K HN 0.313 nan 8.250 nan 0.000 0.453 68 L N 1.428 122.711 121.223 0.100 0.000 2.331 68 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 68 L C 0.511 177.436 176.870 0.092 0.000 1.022 68 L CA -1.072 53.815 54.840 0.078 0.000 0.812 68 L CB 1.294 43.401 42.059 0.079 0.000 1.257 68 L HN -0.016 nan 8.230 nan 0.000 0.435 69 I N 1.916 122.451 120.570 -0.058 0.000 2.437 69 I HA 0.351 4.521 4.170 -0.000 0.000 0.298 69 I C -0.209 175.852 176.117 -0.094 0.000 0.984 69 I CA -0.491 60.758 61.300 -0.086 0.000 1.214 69 I CB 1.502 39.306 38.000 -0.326 0.000 1.365 69 I HN 0.516 nan 8.210 nan 0.000 0.469 70 K N 5.851 126.248 120.400 -0.005 0.000 2.371 70 K HA 0.620 4.939 4.320 -0.000 0.000 0.251 70 K C -1.337 175.122 176.600 -0.234 0.000 0.934 70 K CA -0.793 55.381 56.287 -0.188 0.000 0.798 70 K CB 2.527 34.830 32.500 -0.329 0.000 1.204 70 K HN 0.319 nan 8.250 nan 0.000 0.427 71 I N 2.133 122.442 120.570 -0.434 0.000 2.404 71 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 71 I C -0.973 174.943 176.117 -0.334 0.000 0.992 71 I CA -0.776 60.371 61.300 -0.256 0.000 1.149 71 I CB 0.774 38.572 38.000 -0.337 0.000 1.315 71 I HN 0.588 nan 8.210 nan 0.000 0.446 72 W N 2.909 124.310 121.300 0.168 0.000 3.033 72 W HA 0.657 5.318 4.660 0.001 0.000 0.336 72 W C 0.430 177.142 176.519 0.322 0.000 1.173 72 W CA -1.104 56.358 57.345 0.195 0.000 1.185 72 W CB 1.073 30.623 29.460 0.150 0.000 1.425 72 W HN 0.652 nan 8.180 nan 0.000 0.536 73 G N 0.622 109.705 108.800 0.471 0.000 2.343 73 G HA2 0.390 4.349 3.960 -0.000 0.000 0.254 73 G HA3 0.390 4.349 3.960 -0.000 0.000 0.254 73 G C 0.756 175.706 174.900 0.084 0.000 1.277 73 G CA 0.136 45.374 45.100 0.231 0.000 0.909 73 G HN 0.828 nan 8.290 nan 0.000 0.502 74 A N 2.587 125.363 122.820 -0.073 0.000 2.067 74 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 74 A C 1.569 178.988 177.584 -0.275 0.000 1.158 74 A CA 1.109 53.085 52.037 -0.102 0.000 0.661 74 A CB -0.180 18.712 19.000 -0.181 0.000 0.801 74 A HN 0.748 nan 8.150 nan 0.000 0.452 75 Y N -0.528 119.751 120.300 -0.036 0.000 2.535 75 Y HA 0.115 4.665 4.550 -0.000 0.000 0.266 75 Y C 1.249 177.024 175.900 -0.210 0.000 1.088 75 Y CA 0.400 58.448 58.100 -0.086 0.000 1.285 75 Y CB 0.292 38.688 38.460 -0.107 0.000 1.166 75 Y HN 0.503 nan 8.280 nan 0.000 0.525 76 D N -2.286 117.981 120.400 -0.222 0.000 2.469 76 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 76 D C 1.723 177.503 176.300 -0.867 0.000 1.135 76 D CA 0.425 54.026 54.000 -0.665 0.000 0.834 76 D CB -0.063 40.579 40.800 -0.263 0.000 1.009 76 D HN 0.163 nan 8.370 nan 0.000 0.507 77 G N 1.340 109.868 108.800 -0.453 0.000 2.244 77 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.274 77 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.274 77 G C 0.228 175.173 174.900 0.075 0.000 1.002 77 G CA 0.675 45.657 45.100 -0.196 0.000 0.740 77 G HN 0.651 nan 8.290 nan 0.000 0.516 78 K N 0.013 120.464 120.400 0.085 0.000 2.349 78 K HA 0.436 4.756 4.320 -0.000 0.000 0.288 78 K C 0.458 177.269 176.600 0.352 0.000 1.058 78 K CA -1.018 55.390 56.287 0.202 0.000 0.953 78 K CB 0.052 32.614 32.500 0.102 0.000 0.997 78 K HN 0.115 nan 8.250 nan 0.000 0.477 79 F N 3.993 124.087 119.950 0.239 0.000 2.608 79 F HA -0.007 4.519 4.527 -0.002 0.000 0.380 79 F C 0.924 176.679 175.800 -0.074 0.000 1.083 79 F CA 0.334 58.326 58.000 -0.015 0.000 1.266 79 F CB 1.022 39.915 39.000 -0.177 0.000 1.076 79 F HN 0.814 nan 8.300 nan 0.000 0.574 80 E N 4.232 123.824 120.200 -1.014 0.000 2.176 80 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 80 E C -0.686 175.177 176.600 -1.229 0.000 0.947 80 E CA 0.938 56.852 56.400 -0.809 0.000 0.960 80 E CB 0.216 29.636 29.700 -0.467 0.000 1.002 80 E HN 0.660 nan 8.360 nan 0.000 0.479 81 K N -1.908 117.713 120.400 -1.298 0.000 2.548 81 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 81 K C -1.303 175.012 176.600 -0.476 0.000 1.006 81 K CA -0.887 54.888 56.287 -0.854 0.000 0.892 81 K CB 1.556 33.764 32.500 -0.486 0.000 1.499 81 K HN -0.113 nan 8.250 nan 0.000 0.433 82 T N 1.369 115.830 114.554 -0.155 0.000 2.823 82 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 82 T C -0.552 174.025 174.700 -0.205 0.000 0.998 82 T CA -0.681 61.355 62.100 -0.106 0.000 0.994 82 T CB 0.464 69.322 68.868 -0.016 0.000 0.960 82 T HN 0.389 nan 8.240 nan 0.000 0.448 83 I N 3.297 123.693 120.570 -0.290 0.000 2.436 83 I HA 0.498 4.667 4.170 -0.000 0.000 0.289 83 I C 0.183 176.036 176.117 -0.440 0.000 1.010 83 I CA -0.568 60.472 61.300 -0.434 0.000 1.098 83 I CB 1.770 39.347 38.000 -0.705 0.000 1.266 83 I HN 0.704 nan 8.210 nan 0.000 0.434 84 S N 2.942 118.454 115.700 -0.313 0.000 2.661 84 S HA 0.939 5.408 4.470 -0.000 0.000 0.285 84 S C 0.099 174.748 174.600 0.082 0.000 1.138 84 S CA 0.026 58.155 58.200 -0.118 0.000 0.855 84 S CB 2.481 65.657 63.200 -0.041 0.000 1.136 84 S HN 0.982 nan 8.310 nan 0.000 0.484 85 G N -0.225 108.671 108.800 0.160 0.000 3.505 85 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.210 85 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.210 85 G C -0.168 174.810 174.900 0.131 0.000 1.047 85 G CA -0.552 44.671 45.100 0.204 0.000 0.884 85 G HN 0.804 nan 8.290 nan 0.000 0.434 86 H N 1.394 120.606 119.070 0.237 0.000 2.948 86 H HA 0.259 4.815 4.556 -0.000 0.000 0.351 86 H C 1.133 176.516 175.328 0.092 0.000 1.079 86 H CA 0.890 57.029 56.048 0.151 0.000 1.407 86 H CB 1.231 31.087 29.762 0.157 0.000 1.373 86 H HN 0.327 nan 8.280 nan 0.000 0.605 87 K N 1.841 122.379 120.400 0.230 0.000 2.284 87 K HA 0.210 4.530 4.320 -0.000 0.000 0.198 87 K C 0.420 177.087 176.600 0.112 0.000 1.048 87 K CA 0.460 56.826 56.287 0.132 0.000 0.987 87 K CB 0.707 33.267 32.500 0.100 0.000 0.800 87 K HN 0.310 nan 8.250 nan 0.000 0.486 88 L N -0.870 120.424 121.223 0.119 0.000 2.230 88 L HA 0.416 4.756 4.340 -0.000 0.000 0.255 88 L C 0.587 177.479 176.870 0.038 0.000 1.039 88 L CA -1.333 53.549 54.840 0.070 0.000 0.846 88 L CB 1.054 43.154 42.059 0.068 0.000 1.419 88 L HN -0.006 nan 8.230 nan 0.000 0.435 89 G N 0.253 109.059 108.800 0.010 0.000 2.630 89 G HA2 0.353 4.313 3.960 -0.000 0.000 0.236 89 G HA3 0.353 4.313 3.960 -0.000 0.000 0.236 89 G C -0.576 174.292 174.900 -0.053 0.000 1.248 89 G CA -0.236 44.856 45.100 -0.013 0.000 0.844 89 G HN 0.364 nan 8.290 nan 0.000 0.588 90 I N 0.180 120.720 120.570 -0.050 0.000 2.433 90 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 90 I C 0.693 176.808 176.117 -0.003 0.000 1.001 90 I CA -0.576 60.683 61.300 -0.068 0.000 1.119 90 I CB 2.261 40.231 38.000 -0.051 0.000 1.289 90 I HN 0.460 nan 8.210 nan 0.000 0.438 91 S N 2.303 118.035 115.700 0.053 0.000 2.492 91 S HA 0.112 4.582 4.470 -0.000 0.000 0.218 91 S C 0.069 174.777 174.600 0.179 0.000 1.016 91 S CA 0.176 58.449 58.200 0.122 0.000 0.916 91 S CB -0.005 63.324 63.200 0.215 0.000 0.791 91 S HN 0.728 nan 8.310 nan 0.000 0.513 92 D N -0.473 120.016 120.400 0.148 0.000 2.654 92 D HA 0.574 5.214 4.640 -0.000 0.000 0.231 92 D C -1.534 174.825 176.300 0.098 0.000 1.239 92 D CA -0.350 53.751 54.000 0.168 0.000 0.790 92 D CB 2.280 43.238 40.800 0.264 0.000 1.480 92 D HN -0.058 nan 8.370 nan 0.000 0.442 93 V N 0.478 120.427 119.914 0.058 0.000 3.160 93 V HA 1.015 5.134 4.120 -0.000 0.000 0.310 93 V C -1.614 174.520 176.094 0.067 0.000 1.181 93 V CA -0.106 62.221 62.300 0.045 0.000 1.047 93 V CB 1.864 33.666 31.823 -0.035 0.000 1.068 93 V HN 0.927 nan 8.190 nan 0.000 0.441 94 A N 2.556 125.423 122.820 0.080 0.000 2.582 94 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 94 A C -1.955 175.796 177.584 0.279 0.000 1.059 94 A CA -0.568 51.601 52.037 0.220 0.000 0.705 94 A CB 0.763 19.961 19.000 0.329 0.000 1.279 94 A HN 0.844 nan 8.150 nan 0.000 0.404 95 W N 1.776 123.244 121.300 0.281 0.000 2.303 95 W HA 0.531 5.191 4.660 0.000 0.000 0.334 95 W C 1.104 177.582 176.519 -0.069 0.000 1.197 95 W CA 0.526 57.956 57.345 0.141 0.000 1.262 95 W CB 1.463 30.981 29.460 0.097 0.000 1.153 95 W HN 0.864 nan 8.180 nan 0.000 0.596 96 S N 0.105 115.631 115.700 -0.290 0.000 2.614 96 S HA 0.144 4.613 4.470 -0.000 0.000 0.265 96 S C 0.928 175.434 174.600 -0.157 0.000 1.303 96 S CA -0.466 57.272 58.200 -0.771 0.000 1.000 96 S CB 1.287 63.895 63.200 -0.986 0.000 0.935 96 S HN 0.450 nan 8.310 nan 0.000 0.551 97 S N 1.205 116.825 115.700 -0.134 0.000 2.400 97 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 97 S C 1.265 175.852 174.600 -0.021 0.000 1.025 97 S CA 1.544 59.728 58.200 -0.027 0.000 0.993 97 S CB -0.628 62.560 63.200 -0.019 0.000 0.808 97 S HN 0.962 nan 8.310 nan 0.000 0.478 98 D N 0.101 120.481 120.400 -0.033 0.000 2.325 98 D HA 0.197 4.837 4.640 -0.000 0.000 0.225 98 D C 0.439 176.765 176.300 0.045 0.000 1.096 98 D CA 0.280 54.280 54.000 0.000 0.000 0.844 98 D CB -0.417 40.382 40.800 -0.002 0.000 0.925 98 D HN 0.068 nan 8.370 nan 0.000 0.513 99 S N -0.737 115.012 115.700 0.082 0.000 3.146 99 S HA -0.230 4.240 4.470 -0.000 0.000 0.285 99 S C 0.993 175.814 174.600 0.368 0.000 1.293 99 S CA 1.083 59.391 58.200 0.180 0.000 1.137 99 S CB -1.346 61.847 63.200 -0.011 0.000 1.357 99 S HN 0.505 nan 8.310 nan 0.000 0.678 100 N N 0.078 118.907 118.700 0.215 0.000 2.388 100 N HA 0.293 5.032 4.740 -0.000 0.000 0.176 100 N C 0.463 176.046 175.510 0.122 0.000 1.062 100 N CA 0.548 53.694 53.050 0.160 0.000 0.895 100 N CB 0.191 38.727 38.487 0.082 0.000 1.018 100 N HN 0.475 nan 8.380 nan 0.000 0.456 101 L N 0.371 121.644 121.223 0.083 0.000 2.303 101 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 101 L C -1.007 175.894 176.870 0.052 0.000 1.011 101 L CA -0.934 53.943 54.840 0.061 0.000 0.818 101 L CB 1.827 43.910 42.059 0.040 0.000 1.326 101 L HN -0.177 nan 8.230 nan 0.000 0.435 102 L N 1.029 122.353 121.223 0.169 0.000 2.464 102 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 102 L C -0.850 176.272 176.870 0.421 0.000 0.965 102 L CA -0.276 54.657 54.840 0.155 0.000 0.833 102 L CB 2.130 44.106 42.059 -0.139 0.000 1.296 102 L HN 0.254 nan 8.230 nan 0.000 0.405 103 V N 3.675 123.831 119.914 0.404 0.000 2.483 103 V HA 0.905 5.024 4.120 -0.000 0.000 0.295 103 V C -0.345 175.878 176.094 0.214 0.000 1.035 103 V CA 0.013 62.433 62.300 0.200 0.000 0.896 103 V CB 1.991 33.742 31.823 -0.120 0.000 0.986 103 V HN 0.963 nan 8.190 nan 0.000 0.447 104 S N 5.327 121.194 115.700 0.278 0.000 2.568 104 S HA 0.944 5.414 4.470 -0.000 0.000 0.293 104 S C -0.577 174.140 174.600 0.196 0.000 1.089 104 S CA -0.306 58.068 58.200 0.290 0.000 0.945 104 S CB 1.973 65.476 63.200 0.504 0.000 1.077 104 S HN 1.707 nan 8.310 nan 0.000 0.485 105 A N 1.293 124.162 122.820 0.081 0.000 2.343 105 A HA 0.871 5.191 4.320 -0.000 0.000 0.308 105 A C -0.099 177.429 177.584 -0.093 0.000 1.092 105 A CA -0.497 51.545 52.037 0.008 0.000 0.751 105 A CB 1.303 20.338 19.000 0.059 0.000 1.203 105 A HN 1.689 nan 8.150 nan 0.000 0.452 106 S N 0.819 116.408 115.700 -0.186 0.000 2.661 106 S HA 0.525 4.994 4.470 -0.000 0.000 0.285 106 S C -0.401 174.175 174.600 -0.040 0.000 1.138 106 S CA -0.412 57.649 58.200 -0.231 0.000 0.855 106 S CB 1.429 64.210 63.200 -0.700 0.000 1.136 106 S HN 0.406 nan 8.310 nan 0.000 0.484 107 D N 0.997 121.413 120.400 0.027 0.000 2.378 107 D HA 0.023 4.663 4.640 -0.000 0.000 0.222 107 D C 0.850 177.265 176.300 0.191 0.000 0.980 107 D CA 1.082 55.209 54.000 0.212 0.000 0.907 107 D CB -0.252 40.608 40.800 0.101 0.000 0.899 107 D HN 0.760 nan 8.370 nan 0.000 0.527 108 D N 0.147 120.599 120.400 0.087 0.000 2.324 108 D HA -0.060 4.580 4.640 -0.000 0.000 0.235 108 D C 0.310 176.649 176.300 0.066 0.000 1.095 108 D CA -0.005 54.049 54.000 0.091 0.000 0.871 108 D CB -0.214 40.664 40.800 0.131 0.000 0.906 108 D HN 0.015 nan 8.370 nan 0.000 0.522 109 K N -1.592 118.835 120.400 0.046 0.000 3.446 109 K HA -0.165 4.155 4.320 -0.000 0.000 0.312 109 K C 0.034 176.679 176.600 0.075 0.000 1.329 109 K CA 1.308 57.614 56.287 0.032 0.000 0.935 109 K CB -2.416 30.091 32.500 0.011 0.000 1.281 109 K HN 0.594 nan 8.250 nan 0.000 0.457 110 T N -1.795 112.801 114.554 0.070 0.000 2.907 110 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 110 T C -0.360 174.366 174.700 0.044 0.000 1.066 110 T CA -1.148 60.981 62.100 0.048 0.000 1.012 110 T CB 2.023 70.919 68.868 0.046 0.000 1.184 110 T HN 0.053 nan 8.240 nan 0.000 0.522 111 L N 0.684 121.846 121.223 -0.102 0.000 2.342 111 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 111 L C 0.093 176.851 176.870 -0.187 0.000 1.008 111 L CA -0.750 54.028 54.840 -0.104 0.000 0.818 111 L CB 1.985 43.864 42.059 -0.301 0.000 1.296 111 L HN 0.669 nan 8.230 nan 0.000 0.427 112 K N 2.481 122.793 120.400 -0.148 0.000 2.318 112 K HA 0.693 5.013 4.320 -0.000 0.000 0.249 112 K C -1.273 174.979 176.600 -0.580 0.000 0.942 112 K CA -0.632 55.335 56.287 -0.534 0.000 0.808 112 K CB 2.509 34.423 32.500 -0.977 0.000 1.189 112 K HN 0.398 nan 8.250 nan 0.000 0.428 113 I N 1.607 121.798 120.570 -0.630 0.000 2.377 113 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 113 I C -1.103 174.735 176.117 -0.466 0.000 0.987 113 I CA -0.770 60.312 61.300 -0.363 0.000 1.185 113 I CB 0.959 38.867 38.000 -0.154 0.000 1.341 113 I HN 0.432 nan 8.210 nan 0.000 0.455 114 W N 3.633 124.924 121.300 -0.015 0.000 2.785 114 W HA 0.337 4.996 4.660 -0.002 0.000 0.333 114 W C -0.516 175.979 176.519 -0.041 0.000 1.062 114 W CA -0.632 56.682 57.345 -0.052 0.000 1.233 114 W CB 1.077 30.482 29.460 -0.092 0.000 1.413 114 W HN 0.356 nan 8.180 nan 0.000 0.489 115 D N 1.527 122.038 120.400 0.184 0.000 2.336 115 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 115 D C 0.741 177.080 176.300 0.064 0.000 1.213 115 D CA 0.012 54.071 54.000 0.098 0.000 0.870 115 D CB 1.506 42.341 40.800 0.058 0.000 1.076 115 D HN 0.186 nan 8.370 nan 0.000 0.483 116 V N 3.311 123.237 119.914 0.020 0.000 2.295 116 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 116 V C 2.408 178.436 176.094 -0.110 0.000 1.049 116 V CA 2.103 64.358 62.300 -0.074 0.000 1.024 116 V CB -0.789 30.982 31.823 -0.087 0.000 0.648 116 V HN 0.772 nan 8.190 nan 0.000 0.447 117 S N 0.839 116.496 115.700 -0.072 0.000 2.402 117 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 117 S C 2.039 176.594 174.600 -0.075 0.000 1.021 117 S CA 1.495 59.640 58.200 -0.092 0.000 0.974 117 S CB -0.449 62.723 63.200 -0.046 0.000 0.800 117 S HN 0.722 nan 8.310 nan 0.000 0.484 118 S N 0.483 116.160 115.700 -0.040 0.000 2.456 118 S HA 0.423 4.893 4.470 -0.000 0.000 0.224 118 S C 1.766 176.350 174.600 -0.026 0.000 1.035 118 S CA 0.664 58.849 58.200 -0.026 0.000 0.940 118 S CB -0.766 62.433 63.200 -0.001 0.000 0.799 118 S HN 1.573 nan 8.310 nan 0.000 0.508 119 G N 2.117 110.906 108.800 -0.018 0.000 2.143 119 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.248 119 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.248 119 G C -0.154 174.815 174.900 0.116 0.000 0.991 119 G CA 0.376 45.471 45.100 -0.008 0.000 0.689 119 G HN 0.937 nan 8.290 nan 0.000 0.522 120 K N -0.946 119.531 120.400 0.128 0.000 2.118 120 K HA 0.633 4.952 4.320 -0.000 0.000 0.267 120 K C 0.365 177.064 176.600 0.164 0.000 0.991 120 K CA -0.601 55.766 56.287 0.134 0.000 0.916 120 K CB 1.744 34.272 32.500 0.047 0.000 1.041 120 K HN 0.358 nan 8.250 nan 0.000 0.455 121 C N 5.862 125.185 119.300 0.039 0.000 2.520 121 C HA 0.188 4.647 4.460 -0.000 0.000 0.369 121 C C 1.623 176.465 174.990 -0.246 0.000 1.244 121 C CA -0.674 58.143 59.018 -0.335 0.000 1.677 121 C CB -1.861 25.540 27.740 -0.565 0.000 2.324 121 C HN 0.958 nan 8.230 nan 0.000 0.557 122 L N 4.013 125.106 121.223 -0.217 0.000 2.056 122 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 122 L C 1.137 177.902 176.870 -0.174 0.000 1.078 122 L CA 1.323 56.079 54.840 -0.140 0.000 0.749 122 L CB -0.481 41.531 42.059 -0.078 0.000 0.901 122 L HN 0.619 nan 8.230 nan 0.000 0.433 123 K N -0.446 119.795 120.400 -0.264 0.000 2.551 123 K HA 0.410 4.729 4.320 -0.000 0.000 0.269 123 K C -1.114 175.281 176.600 -0.342 0.000 0.949 123 K CA -0.353 55.789 56.287 -0.242 0.000 0.849 123 K CB 2.310 34.702 32.500 -0.180 0.000 1.411 123 K HN -0.294 nan 8.250 nan 0.000 0.432 124 T N 2.226 116.612 114.554 -0.281 0.000 2.786 124 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 124 T C -0.019 174.517 174.700 -0.273 0.000 0.992 124 T CA -0.656 61.266 62.100 -0.297 0.000 0.954 124 T CB 0.575 69.303 68.868 -0.233 0.000 0.934 124 T HN 0.230 nan 8.240 nan 0.000 0.440 125 L N 4.219 125.204 121.223 -0.397 0.000 2.261 125 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 125 L C 0.325 176.941 176.870 -0.423 0.000 1.059 125 L CA -0.546 53.925 54.840 -0.615 0.000 0.816 125 L CB 0.513 41.758 42.059 -1.356 0.000 1.191 125 L HN 0.410 nan 8.230 nan 0.000 0.431 126 K N 2.139 122.480 120.400 -0.097 0.000 2.221 126 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 126 K C 0.486 177.267 176.600 0.301 0.000 0.944 126 K CA -0.282 56.054 56.287 0.081 0.000 0.823 126 K CB 2.350 34.874 32.500 0.040 0.000 1.113 126 K HN 0.759 nan 8.250 nan 0.000 0.431 127 G N 1.189 110.143 108.800 0.256 0.000 3.914 127 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.187 127 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.187 127 G C -0.275 174.646 174.900 0.035 0.000 0.927 127 G CA -0.478 44.707 45.100 0.142 0.000 0.893 127 G HN 0.545 nan 8.290 nan 0.000 0.354 128 H N 1.632 120.810 119.070 0.179 0.000 2.852 128 H HA 0.327 4.883 4.556 -0.001 0.000 0.362 128 H C 1.093 176.431 175.328 0.017 0.000 1.122 128 H CA 1.362 57.456 56.048 0.077 0.000 1.419 128 H CB 1.463 31.273 29.762 0.079 0.000 1.401 128 H HN 0.357 nan 8.280 nan 0.000 0.609 129 S N 1.435 117.208 115.700 0.122 0.000 2.602 129 S HA 0.146 4.616 4.470 -0.000 0.000 0.240 129 S C 0.508 175.084 174.600 -0.041 0.000 0.992 129 S CA -0.561 57.656 58.200 0.028 0.000 0.971 129 S CB 0.240 63.450 63.200 0.017 0.000 0.855 129 S HN 0.607 nan 8.310 nan 0.000 0.481 130 N N -0.090 118.564 118.700 -0.076 0.000 3.395 130 N HA 0.254 4.994 4.740 -0.000 0.000 0.293 130 N C -1.867 173.442 175.510 -0.335 0.000 1.489 130 N CA -0.765 52.097 53.050 -0.312 0.000 0.871 130 N CB 0.038 38.372 38.487 -0.256 0.000 1.649 130 N HN 0.059 nan 8.380 nan 0.000 0.501 131 Y N 0.166 120.281 120.300 -0.308 0.000 2.904 131 Y HA 0.088 4.637 4.550 -0.001 0.000 0.336 131 Y C 0.762 176.307 175.900 -0.593 0.000 1.263 131 Y CA -0.175 57.667 58.100 -0.429 0.000 1.547 131 Y CB -0.084 38.063 38.460 -0.520 0.000 1.272 131 Y HN 0.018 nan 8.280 nan 0.000 0.596 132 V N 4.984 124.754 119.914 -0.240 0.000 2.385 132 V HA 0.095 4.214 4.120 -0.000 0.000 0.269 132 V C 0.384 176.440 176.094 -0.063 0.000 1.043 132 V CA -0.327 61.802 62.300 -0.285 0.000 0.906 132 V CB 0.094 31.825 31.823 -0.153 0.000 0.995 132 V HN 0.855 nan 8.190 nan 0.000 0.467 133 F N 2.392 122.349 119.950 0.011 0.000 2.714 133 F HA 0.223 4.750 4.527 -0.001 0.000 0.294 133 F C 0.986 176.822 175.800 0.061 0.000 1.120 133 F CA -0.089 57.938 58.000 0.045 0.000 1.398 133 F CB 0.741 39.766 39.000 0.043 0.000 1.120 133 F HN 0.723 nan 8.300 nan 0.000 0.589 134 C N -1.148 118.288 119.300 0.226 0.000 3.302 134 C HA 0.724 5.184 4.460 -0.000 0.000 0.347 134 C C -0.545 174.547 174.990 0.169 0.000 1.218 134 C CA -1.764 57.385 59.018 0.218 0.000 1.234 134 C CB 0.840 28.698 27.740 0.196 0.000 1.551 134 C HN 0.397 nan 8.230 nan 0.000 0.501 135 C N 1.167 120.584 119.300 0.194 0.000 3.295 135 C HA 0.966 5.426 4.460 -0.000 0.000 0.341 135 C C -1.478 173.642 174.990 0.217 0.000 1.418 135 C CA -0.323 58.795 59.018 0.167 0.000 1.240 135 C CB 1.456 29.259 27.740 0.106 0.000 1.562 135 C HN 1.267 nan 8.230 nan 0.000 0.457 136 N N -0.690 118.136 118.700 0.209 0.000 3.340 136 N HA 0.441 5.180 4.740 -0.000 0.000 0.234 136 N C -1.867 173.833 175.510 0.317 0.000 1.196 136 N CA -0.333 52.920 53.050 0.337 0.000 0.958 136 N CB 1.160 39.920 38.487 0.455 0.000 1.608 136 N HN 0.752 nan 8.380 nan 0.000 0.515 137 F N 1.413 121.557 119.950 0.323 0.000 2.382 137 F HA 0.279 4.805 4.527 -0.001 0.000 0.331 137 F C 1.542 177.407 175.800 0.108 0.000 1.121 137 F CA -0.437 57.691 58.000 0.214 0.000 1.183 137 F CB 0.670 39.757 39.000 0.145 0.000 1.207 137 F HN 0.416 nan 8.300 nan 0.000 0.555 138 N N 2.387 120.951 118.700 -0.227 0.000 2.381 138 N HA 0.166 4.905 4.740 -0.000 0.000 0.254 138 N C -2.405 172.998 175.510 -0.179 0.000 1.264 138 N CA -1.853 50.730 53.050 -0.779 0.000 0.942 138 N CB -0.124 37.518 38.487 -1.409 0.000 1.190 138 N HN 0.147 nan 8.380 nan 0.000 0.495 139 P HA -0.147 nan 4.420 nan 0.000 0.218 139 P C 1.369 178.643 177.300 -0.043 0.000 1.149 139 P CA 1.558 64.632 63.100 -0.043 0.000 0.817 139 P CB 0.167 31.840 31.700 -0.044 0.000 0.785 140 Q N -0.608 119.144 119.800 -0.081 0.000 2.224 140 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 140 Q C 0.427 176.422 176.000 -0.007 0.000 0.970 140 Q CA 1.312 57.088 55.803 -0.046 0.000 0.865 140 Q CB -0.244 28.458 28.738 -0.059 0.000 0.922 140 Q HN -0.067 nan 8.270 nan 0.000 0.445 141 S N 0.559 116.274 115.700 0.025 0.000 3.382 141 S HA -0.175 4.295 4.470 -0.000 0.000 0.293 141 S C 0.457 175.191 174.600 0.224 0.000 1.262 141 S CA 0.848 59.165 58.200 0.195 0.000 0.969 141 S CB -1.811 61.395 63.200 0.010 0.000 1.136 141 S HN 0.823 nan 8.310 nan 0.000 0.635 142 N N 0.826 119.587 118.700 0.101 0.000 2.412 142 N HA 0.138 4.878 4.740 -0.000 0.000 0.184 142 N C 0.246 175.814 175.510 0.097 0.000 1.101 142 N CA 0.267 53.374 53.050 0.095 0.000 0.881 142 N CB 0.043 38.556 38.487 0.044 0.000 0.969 142 N HN 0.563 nan 8.380 nan 0.000 0.459 143 L N 0.458 121.724 121.223 0.071 0.000 2.341 143 L HA 0.582 4.922 4.340 -0.000 0.000 0.267 143 L C -0.656 176.266 176.870 0.086 0.000 1.009 143 L CA -0.910 53.973 54.840 0.072 0.000 0.819 143 L CB 2.376 44.443 42.059 0.014 0.000 1.323 143 L HN -0.128 nan 8.230 nan 0.000 0.425 144 I N 1.718 122.388 120.570 0.166 0.000 2.582 144 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 144 I C -0.946 175.408 176.117 0.395 0.000 1.066 144 I CA -0.708 60.680 61.300 0.147 0.000 1.053 144 I CB 2.655 40.571 38.000 -0.140 0.000 1.241 144 I HN 0.183 nan 8.210 nan 0.000 0.421 145 V N 5.963 126.107 119.914 0.384 0.000 2.513 145 V HA 0.768 4.888 4.120 -0.000 0.000 0.299 145 V C -0.383 175.845 176.094 0.223 0.000 1.035 145 V CA -0.004 62.434 62.300 0.230 0.000 0.889 145 V CB 2.007 33.765 31.823 -0.109 0.000 0.988 145 V HN 0.851 nan 8.190 nan 0.000 0.440 146 S N 4.252 120.114 115.700 0.270 0.000 2.569 146 S HA 0.924 5.393 4.470 -0.000 0.000 0.280 146 S C -0.353 174.352 174.600 0.176 0.000 1.111 146 S CA -0.241 58.122 58.200 0.272 0.000 0.887 146 S CB 1.835 65.335 63.200 0.501 0.000 1.095 146 S HN 1.355 nan 8.310 nan 0.000 0.476 147 G N -0.024 108.817 108.800 0.067 0.000 2.482 147 G HA2 0.676 4.635 3.960 -0.000 0.000 0.317 147 G HA3 0.676 4.635 3.960 -0.000 0.000 0.317 147 G C -1.008 173.799 174.900 -0.156 0.000 1.241 147 G CA -0.691 44.408 45.100 -0.001 0.000 0.967 147 G HN 0.949 nan 8.290 nan 0.000 0.482 148 S N 0.362 115.935 115.700 -0.212 0.000 2.667 148 S HA 0.494 4.964 4.470 -0.000 0.000 0.292 148 S C 0.382 174.855 174.600 -0.211 0.000 1.126 148 S CA -0.640 57.324 58.200 -0.392 0.000 0.881 148 S CB 1.341 64.166 63.200 -0.624 0.000 1.132 148 S HN 0.565 nan 8.310 nan 0.000 0.492 149 F N 1.961 121.573 119.950 -0.563 0.000 2.365 149 F HA 0.007 4.534 4.527 0.000 0.000 0.300 149 F C 1.694 177.441 175.800 -0.089 0.000 1.090 149 F CA 1.964 59.802 58.000 -0.271 0.000 1.408 149 F CB 0.032 38.816 39.000 -0.360 0.000 1.060 149 F HN 0.763 nan 8.300 nan 0.000 0.534 150 D N -0.202 120.235 120.400 0.060 0.000 2.338 150 D HA -0.137 4.503 4.640 -0.000 0.000 0.239 150 D C 0.481 176.796 176.300 0.026 0.000 1.095 150 D CA 0.761 54.801 54.000 0.067 0.000 0.888 150 D CB -0.869 39.990 40.800 0.098 0.000 0.899 150 D HN 0.609 nan 8.370 nan 0.000 0.525 151 E N -1.598 118.597 120.200 -0.009 0.000 3.801 151 E HA -0.211 4.139 4.350 -0.000 0.000 0.319 151 E C -0.338 176.294 176.600 0.053 0.000 0.784 151 E CA 0.941 57.351 56.400 0.017 0.000 1.183 151 E CB -2.272 27.435 29.700 0.012 0.000 1.601 151 E HN 0.554 nan 8.360 nan 0.000 0.441 152 S N -0.287 115.448 115.700 0.059 0.000 2.638 152 S HA 0.695 5.164 4.470 -0.000 0.000 0.298 152 S C -0.025 174.607 174.600 0.055 0.000 1.111 152 S CA -0.750 57.469 58.200 0.032 0.000 1.027 152 S CB 2.756 65.968 63.200 0.020 0.000 1.064 152 S HN 0.081 nan 8.310 nan 0.000 0.525 153 V N 1.946 121.802 119.914 -0.096 0.000 2.448 153 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 153 V C 0.008 175.973 176.094 -0.216 0.000 1.025 153 V CA -0.663 61.556 62.300 -0.135 0.000 0.859 153 V CB 1.438 33.052 31.823 -0.349 0.000 0.988 153 V HN 0.911 nan 8.190 nan 0.000 0.431 154 R N 3.785 124.203 120.500 -0.136 0.000 2.711 154 R HA 0.737 5.077 4.340 -0.000 0.000 0.284 154 R C -1.164 174.910 176.300 -0.376 0.000 0.968 154 R CA -0.682 55.175 56.100 -0.406 0.000 0.924 154 R CB 2.143 32.018 30.300 -0.709 0.000 1.162 154 R HN 0.621 nan 8.270 nan 0.000 0.465 155 I N 2.142 122.425 120.570 -0.479 0.000 2.389 155 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 155 I C -1.038 174.900 176.117 -0.299 0.000 0.999 155 I CA -0.648 60.519 61.300 -0.222 0.000 1.129 155 I CB 1.243 39.188 38.000 -0.091 0.000 1.288 155 I HN 0.401 nan 8.210 nan 0.000 0.444 156 W N 3.704 125.007 121.300 0.004 0.000 2.689 156 W HA 0.377 5.037 4.660 0.000 0.000 0.340 156 W C -0.229 176.286 176.519 -0.007 0.000 1.060 156 W CA -0.624 56.710 57.345 -0.019 0.000 1.218 156 W CB 0.830 30.266 29.460 -0.040 0.000 1.410 156 W HN 0.367 nan 8.180 nan 0.000 0.528 157 D N 0.914 121.448 120.400 0.224 0.000 2.295 157 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 157 D C 0.771 177.146 176.300 0.126 0.000 1.154 157 D CA -0.100 53.982 54.000 0.137 0.000 0.857 157 D CB 1.601 42.455 40.800 0.090 0.000 1.117 157 D HN 0.176 nan 8.370 nan 0.000 0.468 158 V N 4.290 124.270 119.914 0.110 0.000 2.252 158 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 158 V C 2.146 178.283 176.094 0.072 0.000 1.056 158 V CA 1.719 64.079 62.300 0.101 0.000 1.022 158 V CB -0.507 31.425 31.823 0.181 0.000 0.641 158 V HN 0.566 nan 8.190 nan 0.000 0.445 159 K N 0.627 121.067 120.400 0.066 0.000 2.026 159 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 159 K C 2.255 178.872 176.600 0.029 0.000 1.048 159 K CA 1.997 58.311 56.287 0.044 0.000 0.929 159 K CB -0.852 31.671 32.500 0.039 0.000 0.713 159 K HN 0.739 nan 8.250 nan 0.000 0.439 160 T N -4.318 110.259 114.554 0.037 0.000 3.044 160 T HA 0.190 4.539 4.350 -0.000 0.000 0.255 160 T C 1.563 176.282 174.700 0.031 0.000 1.073 160 T CA 0.643 62.761 62.100 0.030 0.000 1.125 160 T CB 0.219 69.108 68.868 0.035 0.000 0.908 160 T HN 0.297 nan 8.240 nan 0.000 0.480 161 G N 1.501 110.330 108.800 0.049 0.000 2.176 161 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.253 161 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.253 161 G C 0.027 175.034 174.900 0.178 0.000 0.979 161 G CA 0.041 45.170 45.100 0.048 0.000 0.641 161 G HN 0.606 nan 8.290 nan 0.000 0.530 162 K N 0.128 120.632 120.400 0.173 0.000 2.174 162 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 162 K C 0.484 177.210 176.600 0.210 0.000 1.015 162 K CA -0.482 55.910 56.287 0.176 0.000 0.933 162 K CB 1.552 34.095 32.500 0.071 0.000 1.025 162 K HN 0.322 nan 8.250 nan 0.000 0.463 163 C N 5.314 124.651 119.300 0.061 0.000 2.555 163 C HA 0.193 4.653 4.460 -0.000 0.000 0.385 163 C C 1.974 176.793 174.990 -0.285 0.000 1.296 163 C CA -0.528 58.246 59.018 -0.407 0.000 1.757 163 C CB -1.657 25.549 27.740 -0.889 0.000 2.445 163 C HN 0.792 nan 8.230 nan 0.000 0.571 164 L N 4.036 125.108 121.223 -0.252 0.000 2.102 164 L HA 0.166 4.505 4.340 -0.000 0.000 0.202 164 L C 1.181 177.939 176.870 -0.186 0.000 1.076 164 L CA 1.155 55.903 54.840 -0.154 0.000 0.761 164 L CB -0.377 41.635 42.059 -0.078 0.000 0.921 164 L HN 0.635 nan 8.230 nan 0.000 0.444 165 K N -0.517 119.727 120.400 -0.260 0.000 2.502 165 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 165 K C -1.170 175.227 176.600 -0.337 0.000 0.938 165 K CA -0.452 55.691 56.287 -0.240 0.000 0.819 165 K CB 2.488 34.883 32.500 -0.174 0.000 1.333 165 K HN -0.258 nan 8.250 nan 0.000 0.434 166 T N 2.670 117.049 114.554 -0.291 0.000 2.833 166 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 166 T C -0.268 174.271 174.700 -0.268 0.000 1.015 166 T CA -0.684 61.229 62.100 -0.311 0.000 0.963 166 T CB 0.324 69.025 68.868 -0.277 0.000 0.955 166 T HN 0.259 nan 8.240 nan 0.000 0.449 167 L N 4.893 125.907 121.223 -0.348 0.000 2.289 167 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 167 L C -2.052 174.613 176.870 -0.341 0.000 1.049 167 L CA -2.431 52.149 54.840 -0.434 0.000 0.804 167 L CB 0.900 42.424 42.059 -0.891 0.000 1.195 167 L HN 0.320 nan 8.230 nan 0.000 0.428 168 P HA 0.161 nan 4.420 nan 0.000 0.225 168 P C 0.431 177.710 177.300 -0.036 0.000 1.813 168 P CA -0.170 62.881 63.100 -0.082 0.000 1.013 168 P CB 0.766 32.456 31.700 -0.018 0.000 1.961 169 A N 0.760 123.497 122.820 -0.140 0.000 1.970 169 A HA -0.017 4.302 4.320 -0.000 0.000 0.216 169 A C 0.830 178.166 177.584 -0.413 0.000 1.170 169 A CA 1.237 53.191 52.037 -0.137 0.000 0.645 169 A CB -0.408 18.441 19.000 -0.252 0.000 0.816 169 A HN 0.384 nan 8.150 nan 0.000 0.447 170 H N -2.519 116.603 119.070 0.087 0.000 2.990 170 H HA 0.308 4.864 4.556 -0.001 0.000 0.336 170 H C -0.381 174.960 175.328 0.022 0.000 1.306 170 H CA 0.110 56.192 56.048 0.057 0.000 1.118 170 H CB 1.133 30.912 29.762 0.029 0.000 1.856 170 H HN 0.208 nan 8.280 nan 0.000 0.538 171 S N -0.056 115.736 115.700 0.153 0.000 2.574 171 S HA 0.278 4.747 4.470 -0.000 0.000 0.242 171 S C -0.094 174.535 174.600 0.049 0.000 0.982 171 S CA -0.361 57.883 58.200 0.074 0.000 0.977 171 S CB 0.293 63.526 63.200 0.055 0.000 0.814 171 S HN 0.445 nan 8.310 nan 0.000 0.464 172 D N 0.752 121.184 120.400 0.052 0.000 2.692 172 D HA 0.405 5.045 4.640 -0.000 0.000 0.303 172 D C -3.279 172.983 176.300 -0.063 0.000 1.278 172 D CA -1.531 52.465 54.000 -0.007 0.000 0.852 172 D CB 1.420 42.250 40.800 0.051 0.000 1.375 172 D HN -0.090 nan 8.370 nan 0.000 0.453 173 P HA 0.083 nan 4.420 nan 0.000 0.269 173 P C -0.379 176.804 177.300 -0.196 0.000 1.209 173 P CA -0.249 62.772 63.100 -0.132 0.000 0.776 173 P CB 0.557 32.255 31.700 -0.003 0.000 0.876 174 V N 2.568 122.424 119.914 -0.096 0.000 2.406 174 V HA 0.068 4.188 4.120 -0.000 0.000 0.272 174 V C 1.432 177.449 176.094 -0.129 0.000 1.043 174 V CA 0.409 62.608 62.300 -0.168 0.000 0.915 174 V CB 0.481 32.276 31.823 -0.047 0.000 0.988 174 V HN 0.673 nan 8.190 nan 0.000 0.466 175 S N 3.267 118.784 115.700 -0.305 0.000 2.421 175 S HA 0.449 4.918 4.470 -0.000 0.000 0.224 175 S C 0.718 175.231 174.600 -0.145 0.000 1.035 175 S CA 0.425 58.445 58.200 -0.299 0.000 0.953 175 S CB 0.315 63.246 63.200 -0.449 0.000 0.810 175 S HN 1.102 nan 8.310 nan 0.000 0.497 176 A N 0.842 123.578 122.820 -0.140 0.000 2.594 176 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 176 A C -1.042 176.514 177.584 -0.048 0.000 1.105 176 A CA -0.478 51.514 52.037 -0.074 0.000 0.694 176 A CB 1.661 20.538 19.000 -0.206 0.000 1.291 176 A HN 1.106 nan 8.150 nan 0.000 0.410 177 V N -1.169 118.762 119.914 0.028 0.000 2.969 177 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 177 V C -0.973 175.210 176.094 0.149 0.000 1.192 177 V CA -0.414 61.907 62.300 0.034 0.000 0.962 177 V CB 1.451 33.278 31.823 0.007 0.000 1.045 177 V HN 1.359 nan 8.190 nan 0.000 0.428 178 H N 2.684 121.733 119.070 -0.035 0.000 3.085 178 H HA 0.579 5.134 4.556 -0.001 0.000 0.356 178 H C -2.139 173.270 175.328 0.135 0.000 1.178 178 H CA -0.531 55.579 56.048 0.104 0.000 1.214 178 H CB 2.110 31.956 29.762 0.140 0.000 1.881 178 H HN 0.680 nan 8.280 nan 0.000 0.538 179 F N 3.217 123.077 119.950 -0.150 0.000 2.379 179 F HA 0.126 4.653 4.527 -0.001 0.000 0.332 179 F C 1.121 176.702 175.800 -0.364 0.000 1.096 179 F CA -0.429 57.496 58.000 -0.124 0.000 1.105 179 F CB 0.927 39.884 39.000 -0.071 0.000 1.189 179 F HN 0.579 nan 8.300 nan 0.000 0.515 180 N N 2.176 120.697 118.700 -0.300 0.000 2.327 180 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 180 N C 0.984 176.306 175.510 -0.313 0.000 1.281 180 N CA -0.436 52.136 53.050 -0.798 0.000 0.942 180 N CB 0.209 37.892 38.487 -1.341 0.000 1.199 180 N HN 0.666 nan 8.380 nan 0.000 0.532 181 R N -0.980 119.356 120.500 -0.273 0.000 2.276 181 R HA -0.190 4.149 4.340 -0.000 0.000 0.243 181 R C -0.287 175.960 176.300 -0.087 0.000 1.161 181 R CA 2.099 58.129 56.100 -0.116 0.000 1.007 181 R CB -0.233 30.014 30.300 -0.089 0.000 0.867 181 R HN 0.824 nan 8.270 nan 0.000 0.472 182 D N -3.557 116.779 120.400 -0.106 0.000 2.527 182 D HA 0.131 4.770 4.640 -0.000 0.000 0.224 182 D C 0.839 177.104 176.300 -0.059 0.000 1.217 182 D CA 0.492 54.450 54.000 -0.070 0.000 0.819 182 D CB 0.516 41.281 40.800 -0.059 0.000 1.061 182 D HN 0.141 nan 8.370 nan 0.000 0.515 183 G N 0.625 109.401 108.800 -0.039 0.000 2.184 183 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 183 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 183 G C 1.353 176.338 174.900 0.142 0.000 0.975 183 G CA 1.028 46.136 45.100 0.013 0.000 0.642 183 G HN 0.776 nan 8.290 nan 0.000 0.536 184 S N -0.779 114.956 115.700 0.058 0.000 2.406 184 S HA 0.381 4.850 4.470 -0.000 0.000 0.228 184 S C 1.054 175.710 174.600 0.093 0.000 1.020 184 S CA 0.917 59.155 58.200 0.063 0.000 0.965 184 S CB 0.147 63.357 63.200 0.016 0.000 0.798 184 S HN 0.607 nan 8.310 nan 0.000 0.488 185 L N 1.156 122.412 121.223 0.055 0.000 2.346 185 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 185 L C -0.792 176.152 176.870 0.124 0.000 1.007 185 L CA -0.840 54.038 54.840 0.062 0.000 0.818 185 L CB 1.933 43.958 42.059 -0.058 0.000 1.284 185 L HN 0.184 nan 8.230 nan 0.000 0.424 186 I N 2.506 123.155 120.570 0.133 0.000 2.441 186 I HA 0.408 4.577 4.170 -0.000 0.000 0.295 186 I C -0.415 175.833 176.117 0.218 0.000 0.994 186 I CA -0.729 60.600 61.300 0.048 0.000 1.144 186 I CB 2.362 40.254 38.000 -0.180 0.000 1.314 186 I HN 0.229 nan 8.210 nan 0.000 0.445 187 V N 5.786 125.788 119.914 0.146 0.000 2.630 187 V HA 0.772 4.891 4.120 -0.000 0.000 0.305 187 V C -0.257 175.844 176.094 0.012 0.000 1.046 187 V CA 0.025 62.292 62.300 -0.054 0.000 0.934 187 V CB 2.026 33.498 31.823 -0.585 0.000 1.003 187 V HN 0.897 nan 8.190 nan 0.000 0.451 188 S N 3.781 119.528 115.700 0.079 0.000 2.541 188 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 188 S C -0.751 173.861 174.600 0.020 0.000 1.133 188 S CA -0.146 58.118 58.200 0.106 0.000 0.876 188 S CB 1.839 65.230 63.200 0.319 0.000 1.105 188 S HN 1.530 nan 8.310 nan 0.000 0.470 189 S N 0.786 116.388 115.700 -0.162 0.000 2.599 189 S HA 0.913 5.382 4.470 -0.000 0.000 0.294 189 S C -0.522 173.776 174.600 -0.503 0.000 1.094 189 S CA -0.602 57.425 58.200 -0.289 0.000 0.931 189 S CB 1.581 64.622 63.200 -0.265 0.000 1.093 189 S HN 1.643 nan 8.310 nan 0.000 0.488 190 S N -0.165 115.232 115.700 -0.506 0.000 2.570 190 S HA 0.502 4.971 4.470 -0.000 0.000 0.270 190 S C -0.599 173.852 174.600 -0.248 0.000 1.149 190 S CA -0.605 57.272 58.200 -0.538 0.000 0.837 190 S CB 0.479 63.178 63.200 -0.834 0.000 1.124 190 S HN 0.629 nan 8.310 nan 0.000 0.465 191 Y N 1.863 122.078 120.300 -0.141 0.000 2.483 191 Y HA -0.041 4.508 4.550 -0.001 0.000 0.291 191 Y C 2.108 177.968 175.900 -0.067 0.000 1.143 191 Y CA 1.466 59.511 58.100 -0.092 0.000 1.289 191 Y CB -0.649 37.761 38.460 -0.083 0.000 0.983 191 Y HN 0.817 nan 8.280 nan 0.000 0.556 192 D N -1.478 118.965 120.400 0.072 0.000 2.350 192 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 192 D C 1.936 178.269 176.300 0.056 0.000 0.968 192 D CA 1.157 55.198 54.000 0.069 0.000 0.894 192 D CB -0.421 40.435 40.800 0.094 0.000 0.909 192 D HN 0.335 nan 8.370 nan 0.000 0.520 193 G N -0.701 108.121 108.800 0.038 0.000 2.179 193 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.220 193 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.220 193 G C -0.042 174.862 174.900 0.007 0.000 0.990 193 G CA 0.113 45.231 45.100 0.030 0.000 0.646 193 G HN 0.387 nan 8.290 nan 0.000 0.517 194 L N 0.244 121.471 121.223 0.007 0.000 2.334 194 L HA 0.710 5.050 4.340 -0.000 0.000 0.272 194 L C 0.252 177.102 176.870 -0.034 0.000 1.020 194 L CA -1.167 53.678 54.840 0.008 0.000 0.812 194 L CB 2.017 44.146 42.059 0.117 0.000 1.264 194 L HN 0.165 nan 8.230 nan 0.000 0.439 195 C N 1.542 120.768 119.300 -0.123 0.000 2.382 195 C HA 0.646 5.106 4.460 -0.000 0.000 0.327 195 C C 0.171 175.091 174.990 -0.118 0.000 1.250 195 C CA -0.746 58.183 59.018 -0.147 0.000 1.707 195 C CB 1.323 28.855 27.740 -0.347 0.000 2.272 195 C HN 0.762 nan 8.230 nan 0.000 0.506 196 R N 2.188 122.667 120.500 -0.034 0.000 2.686 196 R HA 0.698 5.038 4.340 -0.000 0.000 0.286 196 R C -1.051 175.078 176.300 -0.284 0.000 0.969 196 R CA -0.556 55.407 56.100 -0.229 0.000 0.898 196 R CB 1.420 31.502 30.300 -0.362 0.000 1.183 196 R HN 0.587 nan 8.270 nan 0.000 0.456 197 I N 2.033 122.365 120.570 -0.398 0.000 2.377 197 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 197 I C -0.741 175.126 176.117 -0.417 0.000 0.987 197 I CA -0.614 60.529 61.300 -0.262 0.000 1.185 197 I CB 1.146 39.058 38.000 -0.147 0.000 1.341 197 I HN 0.493 nan 8.210 nan 0.000 0.455 198 W N 3.358 124.637 121.300 -0.035 0.000 2.736 198 W HA 0.338 4.998 4.660 0.000 0.000 0.335 198 W C -0.138 176.377 176.519 -0.008 0.000 1.059 198 W CA -0.609 56.718 57.345 -0.030 0.000 1.226 198 W CB 0.951 30.375 29.460 -0.059 0.000 1.416 198 W HN 0.429 nan 8.180 nan 0.000 0.505 199 D N 0.953 121.486 120.400 0.222 0.000 2.336 199 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 199 D C 1.120 177.515 176.300 0.158 0.000 1.213 199 D CA 0.444 54.536 54.000 0.153 0.000 0.870 199 D CB 1.187 42.051 40.800 0.108 0.000 1.076 199 D HN 0.317 nan 8.370 nan 0.000 0.483 200 T N 2.739 117.384 114.554 0.152 0.000 2.720 200 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 200 T C 1.899 176.664 174.700 0.109 0.000 1.037 200 T CA 1.399 63.593 62.100 0.158 0.000 1.144 200 T CB -0.227 68.787 68.868 0.243 0.000 0.864 200 T HN 0.571 nan 8.240 nan 0.000 0.444 201 A N 1.780 124.653 122.820 0.088 0.000 1.865 201 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 201 A C 2.549 180.162 177.584 0.048 0.000 1.191 201 A CA 2.429 54.501 52.037 0.059 0.000 0.623 201 A CB -0.763 18.266 19.000 0.048 0.000 0.826 201 A HN 0.624 nan 8.150 nan 0.000 0.444 202 S N -2.774 112.961 115.700 0.058 0.000 2.503 202 S HA 0.404 4.874 4.470 -0.000 0.000 0.215 202 S C 1.383 176.018 174.600 0.059 0.000 1.003 202 S CA 1.119 59.348 58.200 0.049 0.000 0.910 202 S CB -0.013 63.217 63.200 0.050 0.000 0.790 202 S HN 2.035 nan 8.310 nan 0.000 0.514 203 G N 1.263 110.115 108.800 0.088 0.000 2.176 203 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.252 203 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.252 203 G C -0.251 174.794 174.900 0.242 0.000 1.024 203 G CA 0.373 45.538 45.100 0.108 0.000 0.755 203 G HN 0.749 nan 8.290 nan 0.000 0.507 204 Q N -0.614 119.320 119.800 0.223 0.000 2.243 204 Q HA 0.475 4.815 4.340 -0.000 0.000 0.252 204 Q C 0.541 176.627 176.000 0.144 0.000 0.909 204 Q CA -0.712 55.203 55.803 0.187 0.000 0.922 204 Q CB 1.104 29.890 28.738 0.079 0.000 1.215 204 Q HN 0.473 nan 8.270 nan 0.000 0.427 205 C N 6.358 125.616 119.300 -0.071 0.000 2.619 205 C HA 0.183 4.643 4.460 -0.000 0.000 0.389 205 C C 1.514 176.308 174.990 -0.328 0.000 1.314 205 C CA -0.370 58.289 59.018 -0.599 0.000 1.678 205 C CB -1.509 25.753 27.740 -0.797 0.000 2.398 205 C HN 0.961 nan 8.230 nan 0.000 0.582 206 L N 4.010 125.070 121.223 -0.271 0.000 2.249 206 L HA 0.205 4.544 4.340 -0.000 0.000 0.207 206 L C 1.131 177.936 176.870 -0.108 0.000 1.090 206 L CA 1.010 55.783 54.840 -0.112 0.000 0.802 206 L CB -0.432 41.633 42.059 0.009 0.000 0.947 206 L HN 0.622 nan 8.230 nan 0.000 0.453 207 K N -0.504 119.788 120.400 -0.181 0.000 2.546 207 K HA 0.395 4.714 4.320 -0.000 0.000 0.264 207 K C -1.258 175.215 176.600 -0.211 0.000 0.937 207 K CA -0.386 55.828 56.287 -0.122 0.000 0.833 207 K CB 2.682 35.204 32.500 0.036 0.000 1.378 207 K HN -0.307 nan 8.250 nan 0.000 0.432 208 T N 2.584 117.041 114.554 -0.162 0.000 2.815 208 T HA 0.357 4.706 4.350 -0.000 0.000 0.289 208 T C -0.281 174.336 174.700 -0.138 0.000 1.000 208 T CA -0.662 61.338 62.100 -0.167 0.000 0.958 208 T CB 0.483 69.264 68.868 -0.145 0.000 0.944 208 T HN 0.255 nan 8.240 nan 0.000 0.442 209 L N 4.846 125.937 121.223 -0.220 0.000 2.315 209 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 209 L C -0.288 176.457 176.870 -0.207 0.000 1.089 209 L CA -0.514 54.120 54.840 -0.343 0.000 0.833 209 L CB 0.268 41.828 42.059 -0.831 0.000 1.170 209 L HN 0.417 nan 8.230 nan 0.000 0.442 210 I N 2.776 123.342 120.570 -0.006 0.000 2.389 210 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 210 I C 0.121 176.410 176.117 0.286 0.000 0.999 210 I CA -0.259 61.099 61.300 0.097 0.000 1.129 210 I CB 1.621 39.662 38.000 0.069 0.000 1.288 210 I HN 0.523 nan 8.210 nan 0.000 0.444 211 D N 3.240 123.813 120.400 0.288 0.000 2.511 211 D HA 0.210 4.849 4.640 -0.000 0.000 0.283 211 D C 0.663 177.048 176.300 0.142 0.000 1.198 211 D CA 0.003 54.180 54.000 0.296 0.000 1.097 211 D CB 1.083 42.071 40.800 0.313 0.000 1.160 211 D HN 0.378 nan 8.370 nan 0.000 0.589 212 D N -1.421 119.036 120.400 0.094 0.000 2.271 212 D HA 0.052 4.692 4.640 -0.000 0.000 0.206 212 D C 0.160 176.488 176.300 0.048 0.000 0.967 212 D CA 0.858 54.890 54.000 0.054 0.000 0.867 212 D CB 0.065 40.882 40.800 0.029 0.000 0.960 212 D HN 0.399 nan 8.370 nan 0.000 0.509 213 D N -0.886 119.548 120.400 0.056 0.000 2.525 213 D HA -0.013 4.626 4.640 -0.000 0.000 0.231 213 D C -0.413 175.915 176.300 0.047 0.000 1.216 213 D CA -0.226 53.800 54.000 0.042 0.000 0.813 213 D CB -0.519 40.299 40.800 0.031 0.000 1.108 213 D HN -0.002 nan 8.370 nan 0.000 0.524 214 N N 0.662 119.402 118.700 0.066 0.000 2.678 214 N HA -0.161 4.579 4.740 -0.000 0.000 0.268 214 N C -2.393 173.145 175.510 0.048 0.000 1.010 214 N CA 0.206 53.292 53.050 0.061 0.000 0.784 214 N CB -1.514 37.001 38.487 0.048 0.000 0.905 214 N HN 0.170 nan 8.380 nan 0.000 0.552 215 P HA 0.257 nan 4.420 nan 0.000 0.269 215 P C -2.280 175.049 177.300 0.049 0.000 1.215 215 P CA -0.901 62.223 63.100 0.039 0.000 0.780 215 P CB 0.012 31.737 31.700 0.040 0.000 0.898 216 P HA -0.060 nan 4.420 nan 0.000 0.261 216 P C -0.623 176.746 177.300 0.114 0.000 1.173 216 P CA 0.572 63.738 63.100 0.110 0.000 0.760 216 P CB 0.139 31.902 31.700 0.105 0.000 0.783 217 V N 3.615 123.572 119.914 0.072 0.000 2.364 217 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 217 V C 1.283 177.368 176.094 -0.016 0.000 1.036 217 V CA 0.399 62.708 62.300 0.016 0.000 0.880 217 V CB 0.827 32.614 31.823 -0.060 0.000 0.991 217 V HN 0.651 nan 8.190 nan 0.000 0.460 218 S N 3.810 119.539 115.700 0.047 0.000 2.524 218 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 218 S C -0.182 174.437 174.600 0.031 0.000 0.986 218 S CA -0.173 58.049 58.200 0.036 0.000 0.911 218 S CB 0.097 63.375 63.200 0.130 0.000 0.805 218 S HN 0.668 nan 8.310 nan 0.000 0.501 219 F N 0.001 119.872 119.950 -0.132 0.000 2.688 219 F HA 0.656 5.183 4.527 -0.001 0.000 0.308 219 F C -1.976 173.769 175.800 -0.091 0.000 1.117 219 F CA -0.866 57.045 58.000 -0.147 0.000 0.976 219 F CB 1.516 40.422 39.000 -0.157 0.000 1.291 219 F HN -0.062 nan 8.300 nan 0.000 0.439 220 V N 5.576 124.706 119.914 -1.306 0.000 2.969 220 V HA 0.779 4.898 4.120 -0.000 0.000 0.304 220 V C -1.964 173.470 176.094 -1.100 0.000 1.192 220 V CA -0.390 61.284 62.300 -1.043 0.000 0.962 220 V CB 2.304 33.830 31.823 -0.495 0.000 1.045 220 V HN 1.053 nan 8.190 nan 0.000 0.428 221 K N 4.121 124.155 120.400 -0.610 0.000 2.568 221 K HA 0.573 4.893 4.320 -0.000 0.000 0.273 221 K C -1.653 175.004 176.600 0.095 0.000 0.951 221 K CA -0.783 55.367 56.287 -0.228 0.000 0.854 221 K CB 1.632 34.020 32.500 -0.186 0.000 1.424 221 K HN 0.344 nan 8.250 nan 0.000 0.427 222 F N 1.856 122.073 119.950 0.446 0.000 2.450 222 F HA 0.139 4.665 4.527 -0.001 0.000 0.339 222 F C 1.257 177.205 175.800 0.247 0.000 1.146 222 F CA 0.339 58.536 58.000 0.329 0.000 1.267 222 F CB 1.122 40.269 39.000 0.245 0.000 1.178 222 F HN 0.681 nan 8.300 nan 0.000 0.585 223 S N 2.193 118.025 115.700 0.221 0.000 2.600 223 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 223 S C -1.961 172.584 174.600 -0.092 0.000 1.325 223 S CA -1.018 56.897 58.200 -0.475 0.000 1.002 223 S CB 0.880 63.791 63.200 -0.482 0.000 0.921 223 S HN 0.381 nan 8.310 nan 0.000 0.554 224 P HA -0.101 nan 4.420 nan 0.000 0.218 224 P C 0.872 178.174 177.300 0.004 0.000 1.148 224 P CA 1.288 64.387 63.100 -0.002 0.000 0.822 224 P CB -0.254 31.442 31.700 -0.007 0.000 0.784 225 N N -1.336 117.362 118.700 -0.004 0.000 2.463 225 N HA 0.056 4.795 4.740 -0.000 0.000 0.181 225 N C 1.275 176.772 175.510 -0.022 0.000 1.078 225 N CA 1.002 54.054 53.050 0.004 0.000 0.902 225 N CB -1.193 37.316 38.487 0.036 0.000 0.970 225 N HN 0.159 nan 8.380 nan 0.000 0.451 226 G N 0.053 108.852 108.800 -0.002 0.000 2.148 226 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.254 226 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.254 226 G C 0.791 175.709 174.900 0.030 0.000 0.981 226 G CA 0.642 45.690 45.100 -0.088 0.000 0.670 226 G HN 0.491 nan 8.290 nan 0.000 0.528 227 K N -1.440 118.978 120.400 0.031 0.000 2.284 227 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 227 K C 0.473 176.935 176.600 -0.230 0.000 1.048 227 K CA 0.654 56.847 56.287 -0.156 0.000 0.987 227 K CB 0.299 32.537 32.500 -0.436 0.000 0.800 227 K HN 0.504 nan 8.250 nan 0.000 0.486 228 Y N 0.222 120.700 120.300 0.297 0.000 2.598 228 Y HA 0.479 5.029 4.550 -0.001 0.000 0.340 228 Y C -0.109 176.012 175.900 0.367 0.000 1.038 228 Y CA -1.618 56.684 58.100 0.336 0.000 1.100 228 Y CB 1.428 40.063 38.460 0.293 0.000 1.281 228 Y HN -0.138 nan 8.280 nan 0.000 0.488 229 I N 0.848 121.729 120.570 0.517 0.000 2.619 229 I HA 0.623 4.792 4.170 -0.000 0.000 0.292 229 I C -2.105 174.248 176.117 0.393 0.000 1.100 229 I CA -1.083 60.396 61.300 0.297 0.000 1.043 229 I CB 2.047 40.005 38.000 -0.070 0.000 1.239 229 I HN 0.521 nan 8.210 nan 0.000 0.420 230 L N 6.735 128.174 121.223 0.360 0.000 2.282 230 L HA 0.901 5.241 4.340 -0.000 0.000 0.288 230 L C -0.323 176.640 176.870 0.155 0.000 1.033 230 L CA 0.082 55.088 54.840 0.277 0.000 0.807 230 L CB 1.259 43.406 42.059 0.146 0.000 1.209 230 L HN 0.888 nan 8.230 nan 0.000 0.423 231 A N 4.120 127.060 122.820 0.200 0.000 2.454 231 A HA 0.961 5.281 4.320 -0.000 0.000 0.302 231 A C -1.190 176.518 177.584 0.207 0.000 1.079 231 A CA -0.203 51.910 52.037 0.126 0.000 0.731 231 A CB 1.558 20.581 19.000 0.038 0.000 1.299 231 A HN 1.016 nan 8.150 nan 0.000 0.413 232 A N 0.888 123.839 122.820 0.218 0.000 2.342 232 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 232 A C 0.008 177.674 177.584 0.137 0.000 1.125 232 A CA -0.062 52.090 52.037 0.190 0.000 0.785 232 A CB 0.854 19.983 19.000 0.216 0.000 1.221 232 A HN 1.563 nan 8.150 nan 0.000 0.463 233 T N -0.164 114.460 114.554 0.117 0.000 2.863 233 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 233 T C -0.108 174.623 174.700 0.053 0.000 1.009 233 T CA -0.589 61.563 62.100 0.086 0.000 0.989 233 T CB 1.059 69.979 68.868 0.088 0.000 1.004 233 T HN 0.247 nan 8.240 nan 0.000 0.455 234 L N 2.804 124.049 121.223 0.037 0.000 2.949 234 L HA 0.186 4.526 4.340 -0.000 0.000 0.263 234 L C 0.708 177.560 176.870 -0.031 0.000 1.190 234 L CA 0.619 55.455 54.840 -0.006 0.000 1.022 234 L CB -1.354 40.688 42.059 -0.028 0.000 1.313 234 L HN 0.825 nan 8.230 nan 0.000 0.413 235 D N -2.889 117.498 120.400 -0.021 0.000 2.804 235 D HA 0.070 4.709 4.640 -0.000 0.000 0.308 235 D C 0.051 176.315 176.300 -0.060 0.000 1.371 235 D CA -0.408 53.571 54.000 -0.036 0.000 0.823 235 D CB -0.365 40.426 40.800 -0.014 0.000 1.126 235 D HN 0.072 nan 8.370 nan 0.000 0.467 236 N N -0.381 118.250 118.700 -0.115 0.000 2.776 236 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 236 N C -0.888 174.534 175.510 -0.148 0.000 1.111 236 N CA 1.125 54.019 53.050 -0.260 0.000 0.711 236 N CB -1.777 36.575 38.487 -0.226 0.000 1.065 236 N HN 0.394 nan 8.380 nan 0.000 0.556 237 T N 0.830 115.391 114.554 0.011 0.000 2.881 237 T HA 0.660 5.009 4.350 -0.000 0.000 0.290 237 T C 0.289 175.071 174.700 0.137 0.000 1.000 237 T CA -0.537 61.624 62.100 0.101 0.000 0.978 237 T CB 2.313 71.210 68.868 0.048 0.000 0.997 237 T HN 0.058 nan 8.240 nan 0.000 0.443 238 L N 2.809 124.086 121.223 0.089 0.000 2.334 238 L HA 0.659 4.998 4.340 -0.000 0.000 0.276 238 L C -0.083 176.843 176.870 0.093 0.000 1.014 238 L CA -0.851 54.011 54.840 0.037 0.000 0.815 238 L CB 1.627 43.566 42.059 -0.200 0.000 1.268 238 L HN 0.417 nan 8.230 nan 0.000 0.428 239 K N 2.643 123.140 120.400 0.161 0.000 2.422 239 K HA 0.565 4.884 4.320 -0.000 0.000 0.251 239 K C -1.570 175.177 176.600 0.246 0.000 0.933 239 K CA -0.845 55.523 56.287 0.135 0.000 0.798 239 K CB 2.855 35.423 32.500 0.114 0.000 1.238 239 K HN 0.206 nan 8.250 nan 0.000 0.428 240 L N 2.651 123.971 121.223 0.162 0.000 2.272 240 L HA 0.496 4.835 4.340 -0.000 0.000 0.289 240 L C -1.781 175.210 176.870 0.201 0.000 1.032 240 L CA -0.057 54.943 54.840 0.267 0.000 0.810 240 L CB 0.360 42.568 42.059 0.249 0.000 1.205 240 L HN 0.526 nan 8.230 nan 0.000 0.422 241 W N 3.614 125.052 121.300 0.230 0.000 2.573 241 W HA 0.338 4.998 4.660 -0.000 0.000 0.326 241 W C -0.182 176.540 176.519 0.338 0.000 1.049 241 W CA -0.479 56.998 57.345 0.219 0.000 1.220 241 W CB 1.212 30.770 29.460 0.162 0.000 1.373 241 W HN 0.459 nan 8.180 nan 0.000 0.507 242 D N 2.761 123.458 120.400 0.496 0.000 2.352 242 D HA -0.083 4.556 4.640 -0.000 0.000 0.245 242 D C 0.811 177.290 176.300 0.299 0.000 1.224 242 D CA -0.078 54.145 54.000 0.372 0.000 0.879 242 D CB 0.479 41.424 40.800 0.242 0.000 1.057 242 D HN 0.488 nan 8.370 nan 0.000 0.491 243 Y N 4.027 124.438 120.300 0.186 0.000 2.181 243 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 243 Y C 2.024 177.978 175.900 0.091 0.000 1.146 243 Y CA 2.054 60.241 58.100 0.144 0.000 1.164 243 Y CB -0.549 37.996 38.460 0.141 0.000 0.982 243 Y HN 0.366 nan 8.280 nan 0.000 0.515 244 S N 0.790 116.055 115.700 -0.723 0.000 2.349 244 S HA -0.229 4.240 4.470 -0.000 0.000 0.216 244 S C 1.825 176.270 174.600 -0.259 0.000 1.033 244 S CA 1.451 59.256 58.200 -0.658 0.000 1.021 244 S CB -0.801 62.136 63.200 -0.440 0.000 0.968 244 S HN 0.563 nan 8.310 nan 0.000 0.426 245 K N 1.492 121.821 120.400 -0.119 0.000 2.442 245 K HA 0.088 4.408 4.320 -0.000 0.000 0.199 245 K C 1.203 177.826 176.600 0.038 0.000 1.044 245 K CA 0.429 56.700 56.287 -0.028 0.000 0.941 245 K CB -1.003 31.503 32.500 0.010 0.000 0.759 245 K HN 0.680 nan 8.250 nan 0.000 0.472 246 G N 2.425 111.275 108.800 0.083 0.000 2.366 246 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.299 246 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.299 246 G C -0.455 174.645 174.900 0.333 0.000 1.020 246 G CA 0.387 45.634 45.100 0.244 0.000 1.026 246 G HN 0.302 nan 8.290 nan 0.000 0.512 247 K N -0.307 120.246 120.400 0.255 0.000 2.358 247 K HA 0.453 4.773 4.320 -0.000 0.000 0.260 247 K C 0.563 177.089 176.600 -0.123 0.000 0.956 247 K CA -0.817 55.505 56.287 0.059 0.000 0.834 247 K CB 1.263 33.782 32.500 0.033 0.000 1.102 247 K HN 0.305 nan 8.250 nan 0.000 0.431 248 C N 4.925 123.859 119.300 -0.611 0.000 2.676 248 C HA 0.272 4.732 4.460 -0.000 0.000 0.416 248 C C 1.129 175.887 174.990 -0.387 0.000 1.299 248 C CA -0.174 58.310 59.018 -0.890 0.000 2.048 248 C CB -0.752 26.253 27.740 -1.225 0.000 2.713 248 C HN 0.940 nan 8.230 nan 0.000 0.624 249 L N 3.339 124.389 121.223 -0.288 0.000 3.383 249 L HA 0.345 4.685 4.340 -0.000 0.000 0.169 249 L C 0.566 177.321 176.870 -0.192 0.000 1.161 249 L CA -0.302 54.441 54.840 -0.161 0.000 0.847 249 L CB -0.747 41.276 42.059 -0.060 0.000 1.514 249 L HN 0.406 nan 8.230 nan 0.000 0.582 250 K N 1.353 121.635 120.400 -0.197 0.000 2.118 250 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 250 K C -0.750 175.581 176.600 -0.448 0.000 1.000 250 K CA -0.041 56.040 56.287 -0.343 0.000 0.929 250 K CB 1.648 33.941 32.500 -0.344 0.000 1.021 250 K HN 0.042 nan 8.250 nan 0.000 0.463 251 T N 1.738 115.907 114.554 -0.643 0.000 2.916 251 T HA 0.490 4.840 4.350 -0.000 0.000 0.298 251 T C -1.320 172.930 174.700 -0.750 0.000 1.031 251 T CA -0.622 61.172 62.100 -0.510 0.000 0.993 251 T CB 0.537 69.241 68.868 -0.273 0.000 1.045 251 T HN 0.293 nan 8.240 nan 0.000 0.454 252 Y N 1.703 121.804 120.300 -0.331 0.000 2.338 252 Y HA 0.613 5.163 4.550 -0.000 0.000 0.333 252 Y C 0.857 176.557 175.900 -0.332 0.000 0.968 252 Y CA -0.917 56.827 58.100 -0.593 0.000 1.123 252 Y CB 1.890 39.505 38.460 -1.408 0.000 1.165 252 Y HN 0.767 nan 8.280 nan 0.000 0.452 253 T N -1.715 112.933 114.554 0.155 0.000 2.716 253 T HA 0.797 5.146 4.350 -0.000 0.000 0.286 253 T C 0.635 175.661 174.700 0.542 0.000 1.052 253 T CA -0.352 61.944 62.100 0.328 0.000 1.024 253 T CB 1.705 70.663 68.868 0.149 0.000 1.349 253 T HN 1.078 nan 8.240 nan 0.000 0.525 254 G N 0.486 109.497 108.800 0.353 0.000 2.391 254 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.204 254 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.204 254 G C 0.332 175.287 174.900 0.092 0.000 1.012 254 G CA 0.375 45.640 45.100 0.276 0.000 0.651 254 G HN 1.373 nan 8.290 nan 0.000 0.494 255 H N 0.823 119.710 119.070 -0.305 0.000 2.294 255 H HA 0.774 5.329 4.556 -0.001 0.000 0.318 255 H C -0.116 175.033 175.328 -0.298 0.000 1.644 255 H CA 0.259 55.756 56.048 -0.918 0.000 1.466 255 H CB 0.580 29.711 29.762 -1.052 0.000 1.735 255 H HN 0.347 nan 8.280 nan 0.000 0.676 256 K N 0.408 120.553 120.400 -0.426 0.000 2.578 256 K HA 0.242 4.562 4.320 -0.000 0.000 0.250 256 K C -1.504 174.969 176.600 -0.212 0.000 0.955 256 K CA -0.570 55.543 56.287 -0.289 0.000 0.825 256 K CB 0.744 33.196 32.500 -0.081 0.000 1.151 256 K HN 0.624 nan 8.250 nan 0.000 0.432 257 N N 3.315 121.864 118.700 -0.251 0.000 2.594 257 N HA 0.192 4.932 4.740 -0.000 0.000 0.280 257 N C -1.124 174.335 175.510 -0.085 0.000 1.156 257 N CA -0.262 52.728 53.050 -0.099 0.000 0.831 257 N CB 1.353 39.815 38.487 -0.042 0.000 1.379 257 N HN 0.771 nan 8.380 nan 0.000 0.536 258 E N 1.555 121.712 120.200 -0.071 0.000 2.712 258 E HA 0.139 4.488 4.350 -0.000 0.000 0.221 258 E C 0.376 176.886 176.600 -0.149 0.000 0.943 258 E CA 0.111 56.453 56.400 -0.096 0.000 1.259 258 E CB 1.305 30.950 29.700 -0.091 0.000 1.167 258 E HN 0.491 nan 8.360 nan 0.000 0.569 259 K N -0.405 119.880 120.400 -0.191 0.000 2.770 259 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 259 K C -0.573 175.762 176.600 -0.442 0.000 1.515 259 K CA 0.051 56.098 56.287 -0.400 0.000 1.199 259 K CB 0.733 32.860 32.500 -0.622 0.000 1.681 259 K HN -0.124 nan 8.250 nan 0.000 0.586 260 Y N 0.610 120.883 120.300 -0.044 0.000 2.419 260 Y HA 0.326 4.875 4.550 -0.000 0.000 0.328 260 Y C -0.163 175.715 175.900 -0.036 0.000 1.162 260 Y CA -1.119 56.955 58.100 -0.043 0.000 1.174 260 Y CB 1.336 39.767 38.460 -0.048 0.000 1.228 260 Y HN -0.027 nan 8.280 nan 0.000 0.473 261 C N 4.588 123.951 119.300 0.105 0.000 2.383 261 C HA 0.396 4.855 4.460 -0.000 0.000 0.350 261 C C 0.340 175.238 174.990 -0.152 0.000 1.173 261 C CA -0.918 58.077 59.018 -0.038 0.000 1.645 261 C CB -2.406 25.252 27.740 -0.137 0.000 2.221 261 C HN 0.472 nan 8.230 nan 0.000 0.528 262 I N 3.797 124.296 120.570 -0.117 0.000 2.321 262 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 262 I C -0.037 175.864 176.117 -0.360 0.000 0.998 262 I CA -0.238 60.977 61.300 -0.142 0.000 1.227 262 I CB 0.702 38.692 38.000 -0.017 0.000 1.368 262 I HN 0.448 nan 8.210 nan 0.000 0.466 263 F N 4.966 124.728 119.950 -0.313 0.000 2.529 263 F HA 0.369 4.896 4.527 -0.001 0.000 0.365 263 F C 0.866 176.216 175.800 -0.750 0.000 1.102 263 F CA 0.167 57.761 58.000 -0.677 0.000 1.271 263 F CB 0.560 39.393 39.000 -0.279 0.000 1.120 263 F HN 0.467 nan 8.300 nan 0.000 0.579 264 A N 3.748 125.895 122.820 -1.121 0.000 2.435 264 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 264 A C -0.826 176.640 177.584 -0.197 0.000 1.147 264 A CA -0.848 50.894 52.037 -0.491 0.000 0.775 264 A CB 1.486 20.246 19.000 -0.400 0.000 1.340 264 A HN 0.747 nan 8.150 nan 0.000 0.427 265 N N -0.671 117.978 118.700 -0.084 0.000 2.329 265 N HA 0.448 5.188 4.740 -0.000 0.000 0.282 265 N C -1.921 173.559 175.510 -0.051 0.000 1.198 265 N CA -0.256 52.825 53.050 0.052 0.000 0.790 265 N CB 1.549 40.105 38.487 0.116 0.000 1.579 265 N HN 0.454 nan 8.380 nan 0.000 0.475 266 F N 0.864 120.896 119.950 0.136 0.000 2.411 266 F HA 0.232 4.759 4.527 -0.001 0.000 0.355 266 F C 1.174 177.056 175.800 0.137 0.000 1.117 266 F CA -0.246 57.827 58.000 0.121 0.000 1.139 266 F CB 1.217 40.296 39.000 0.133 0.000 1.120 266 F HN 0.186 nan 8.300 nan 0.000 0.493 267 S N 3.253 119.129 115.700 0.294 0.000 2.433 267 S HA 0.551 5.021 4.470 -0.000 0.000 0.310 267 S C 0.054 174.785 174.600 0.219 0.000 1.097 267 S CA -0.529 57.848 58.200 0.294 0.000 1.103 267 S CB 0.884 64.326 63.200 0.405 0.000 0.992 267 S HN 0.645 nan 8.310 nan 0.000 0.469 268 V N 2.543 122.565 119.914 0.180 0.000 3.355 268 V HA 0.298 4.417 4.120 -0.000 0.000 0.330 268 V C 0.976 177.121 176.094 0.084 0.000 1.479 268 V CA 0.378 62.732 62.300 0.091 0.000 1.150 268 V CB -0.412 31.467 31.823 0.093 0.000 1.044 268 V HN 0.811 nan 8.190 nan 0.000 0.501 269 T N -2.811 111.825 114.554 0.136 0.000 3.035 269 T HA 0.402 4.752 4.350 -0.000 0.000 0.259 269 T C 1.334 176.102 174.700 0.115 0.000 1.078 269 T CA 1.210 63.384 62.100 0.123 0.000 1.132 269 T CB 0.523 69.482 68.868 0.152 0.000 0.900 269 T HN 0.758 nan 8.240 nan 0.000 0.480 270 G N 1.056 109.950 108.800 0.157 0.000 2.887 270 G HA2 0.588 4.548 3.960 -0.000 0.000 0.210 270 G HA3 0.588 4.548 3.960 -0.000 0.000 0.210 270 G C 0.728 175.664 174.900 0.061 0.000 1.964 270 G CA -0.037 45.155 45.100 0.153 0.000 0.738 270 G HN 0.569 nan 8.290 nan 0.000 0.790 271 G N -0.429 108.425 108.800 0.089 0.000 2.447 271 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 271 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 271 G C -0.578 173.807 174.900 -0.858 0.000 1.455 271 G CA -0.146 44.658 45.100 -0.493 0.000 1.061 271 G HN 0.292 nan 8.290 nan 0.000 0.545 272 K N 0.024 119.632 120.400 -1.320 0.000 2.535 272 K HA 0.359 4.679 4.320 -0.000 0.000 0.253 272 K C -1.474 174.662 176.600 -0.772 0.000 0.953 272 K CA -0.283 55.545 56.287 -0.765 0.000 0.863 272 K CB 1.566 33.872 32.500 -0.323 0.000 1.111 272 K HN 0.596 nan 8.250 nan 0.000 0.431 273 W N 2.764 124.142 121.300 0.131 0.000 3.017 273 W HA 0.594 5.254 4.660 -0.001 0.000 0.341 273 W C -0.311 176.222 176.519 0.023 0.000 1.180 273 W CA -1.019 56.389 57.345 0.104 0.000 1.097 273 W CB 0.878 30.406 29.460 0.113 0.000 1.468 273 W HN 0.051 nan 8.180 nan 0.000 0.584 274 I N 2.520 123.238 120.570 0.246 0.000 2.410 274 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 274 I C -0.734 175.504 176.117 0.202 0.000 1.009 274 I CA -0.979 60.309 61.300 -0.020 0.000 1.111 274 I CB 1.078 38.760 38.000 -0.530 0.000 1.262 274 I HN 0.153 nan 8.210 nan 0.000 0.443 275 V N 5.079 125.043 119.914 0.084 0.000 2.427 275 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 275 V C 0.228 176.353 176.094 0.052 0.000 1.034 275 V CA -0.316 62.021 62.300 0.061 0.000 0.893 275 V CB 1.774 33.591 31.823 -0.010 0.000 0.982 275 V HN 0.850 nan 8.190 nan 0.000 0.452 276 S N 2.807 118.576 115.700 0.114 0.000 2.549 276 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 276 S C 0.198 174.837 174.600 0.064 0.000 1.109 276 S CA 0.026 58.257 58.200 0.053 0.000 0.905 276 S CB 1.752 64.978 63.200 0.042 0.000 1.081 276 S HN 1.105 nan 8.310 nan 0.000 0.477 277 G N 1.205 110.028 108.800 0.037 0.000 2.631 277 G HA2 0.494 4.453 3.960 -0.000 0.000 0.271 277 G HA3 0.494 4.453 3.960 -0.000 0.000 0.271 277 G C -0.368 174.616 174.900 0.141 0.000 1.302 277 G CA 0.022 45.159 45.100 0.061 0.000 1.002 277 G HN 1.101 nan 8.290 nan 0.000 0.519 278 S N -1.983 113.801 115.700 0.140 0.000 2.560 278 S HA 0.192 4.662 4.470 -0.000 0.000 0.283 278 S C 0.140 174.816 174.600 0.127 0.000 1.141 278 S CA -0.488 57.819 58.200 0.178 0.000 0.902 278 S CB 1.347 64.726 63.200 0.299 0.000 1.104 278 S HN 0.600 nan 8.310 nan 0.000 0.454 279 E N 1.502 121.766 120.200 0.107 0.000 2.533 279 E HA -0.060 4.289 4.350 -0.000 0.000 0.201 279 E C 0.173 176.830 176.600 0.096 0.000 1.097 279 E CA 0.778 57.240 56.400 0.105 0.000 0.887 279 E CB -0.094 29.685 29.700 0.132 0.000 0.855 279 E HN 0.617 nan 8.360 nan 0.000 0.540 280 D N -0.788 119.687 120.400 0.125 0.000 2.463 280 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 280 D C -0.066 176.303 176.300 0.115 0.000 1.174 280 D CA -0.418 53.657 54.000 0.123 0.000 0.829 280 D CB 0.009 40.902 40.800 0.155 0.000 0.993 280 D HN -0.129 nan 8.370 nan 0.000 0.497 281 N N -0.765 117.997 118.700 0.103 0.000 2.936 281 N HA -0.169 4.571 4.740 -0.000 0.000 0.236 281 N C -0.517 175.065 175.510 0.119 0.000 0.930 281 N CA 0.672 53.783 53.050 0.101 0.000 0.966 281 N CB -1.407 37.137 38.487 0.095 0.000 1.090 281 N HN 0.409 nan 8.380 nan 0.000 0.592 282 L N 0.617 121.904 121.223 0.107 0.000 2.344 282 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 282 L C 0.505 177.393 176.870 0.030 0.000 1.035 282 L CA -1.055 53.786 54.840 0.001 0.000 0.807 282 L CB 1.570 43.517 42.059 -0.187 0.000 1.237 282 L HN -0.230 nan 8.230 nan 0.000 0.442 283 V N 1.554 121.385 119.914 -0.139 0.000 2.407 283 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 283 V C -0.712 175.200 176.094 -0.304 0.000 1.037 283 V CA -0.510 61.690 62.300 -0.167 0.000 0.900 283 V CB 0.765 32.370 31.823 -0.363 0.000 0.983 283 V HN 0.353 nan 8.190 nan 0.000 0.459 284 Y N 4.633 124.732 120.300 -0.335 0.000 2.342 284 Y HA 0.650 5.200 4.550 -0.001 0.000 0.334 284 Y C 0.286 175.790 175.900 -0.660 0.000 1.067 284 Y CA -0.743 57.002 58.100 -0.591 0.000 1.128 284 Y CB 1.512 39.474 38.460 -0.830 0.000 1.200 284 Y HN 0.445 nan 8.280 nan 0.000 0.464 285 I N 2.976 123.195 120.570 -0.584 0.000 2.465 285 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 285 I C -0.949 174.947 176.117 -0.367 0.000 1.014 285 I CA -0.803 60.273 61.300 -0.373 0.000 1.093 285 I CB 1.644 39.437 38.000 -0.345 0.000 1.267 285 I HN 0.422 nan 8.210 nan 0.000 0.431 286 W N 3.699 125.030 121.300 0.051 0.000 2.689 286 W HA 0.302 4.962 4.660 -0.001 0.000 0.340 286 W C 0.011 176.733 176.519 0.337 0.000 1.060 286 W CA -0.583 56.857 57.345 0.158 0.000 1.218 286 W CB 1.719 31.256 29.460 0.128 0.000 1.410 286 W HN 0.436 nan 8.180 nan 0.000 0.528 287 N N 2.600 121.667 118.700 0.611 0.000 2.452 287 N HA -0.034 4.705 4.740 -0.000 0.000 0.266 287 N C 0.753 176.543 175.510 0.468 0.000 1.175 287 N CA 0.093 53.491 53.050 0.579 0.000 0.945 287 N CB 1.212 39.953 38.487 0.425 0.000 1.063 287 N HN 0.447 nan 8.380 nan 0.000 0.472 288 L N 4.434 125.842 121.223 0.308 0.000 2.013 288 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 288 L C 2.052 179.088 176.870 0.277 0.000 1.073 288 L CA 1.808 56.808 54.840 0.268 0.000 0.753 288 L CB -0.192 41.933 42.059 0.109 0.000 0.890 288 L HN 0.619 nan 8.230 nan 0.000 0.432 289 Q N -0.990 118.906 119.800 0.159 0.000 2.061 289 Q HA -0.071 4.269 4.340 -0.000 0.000 0.195 289 Q C 2.285 178.331 176.000 0.077 0.000 0.967 289 Q CA 2.056 57.911 55.803 0.087 0.000 0.829 289 Q CB -0.964 27.803 28.738 0.047 0.000 0.900 289 Q HN 0.712 nan 8.270 nan 0.000 0.450 290 T N -1.320 113.305 114.554 0.119 0.000 2.995 290 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 290 T C 0.592 175.349 174.700 0.095 0.000 1.091 290 T CA 0.869 63.028 62.100 0.099 0.000 1.128 290 T CB -0.027 68.916 68.868 0.126 0.000 0.891 290 T HN 0.384 nan 8.240 nan 0.000 0.492 291 K N 0.620 121.126 120.400 0.177 0.000 3.341 291 K HA -0.147 4.173 4.320 -0.000 0.000 0.305 291 K C -0.357 176.470 176.600 0.378 0.000 1.270 291 K CA 0.857 57.249 56.287 0.176 0.000 0.897 291 K CB -1.841 30.516 32.500 -0.238 0.000 1.264 291 K HN 0.626 nan 8.250 nan 0.000 0.468 292 E N 0.710 121.124 120.200 0.358 0.000 2.277 292 E HA 0.294 4.644 4.350 -0.000 0.000 0.274 292 E C 0.181 176.966 176.600 0.307 0.000 1.022 292 E CA -0.702 55.881 56.400 0.306 0.000 0.853 292 E CB 0.948 30.756 29.700 0.180 0.000 1.086 292 E HN 0.127 nan 8.360 nan 0.000 0.397 293 I N 3.343 123.995 120.570 0.136 0.000 2.581 293 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 293 I C 1.373 177.425 176.117 -0.108 0.000 1.129 293 I CA 0.111 61.315 61.300 -0.161 0.000 1.397 293 I CB 0.296 38.177 38.000 -0.198 0.000 1.399 293 I HN 0.432 nan 8.210 nan 0.000 0.537 294 V N 2.260 122.085 119.914 -0.148 0.000 3.660 294 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 294 V C 0.373 176.312 176.094 -0.257 0.000 1.317 294 V CA 0.331 62.538 62.300 -0.156 0.000 1.097 294 V CB -0.166 31.565 31.823 -0.154 0.000 0.863 294 V HN 0.900 nan 8.190 nan 0.000 0.438 295 Q N 0.107 119.712 119.800 -0.325 0.000 2.594 295 Q HA 0.499 4.839 4.340 -0.000 0.000 0.278 295 Q C -1.972 173.763 176.000 -0.443 0.000 0.961 295 Q CA -0.666 54.933 55.803 -0.340 0.000 0.844 295 Q CB 2.164 30.709 28.738 -0.323 0.000 1.475 295 Q HN 0.465 nan 8.270 nan 0.000 0.389 296 K N 3.012 123.150 120.400 -0.436 0.000 2.601 296 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 296 K C -1.212 175.113 176.600 -0.459 0.000 0.966 296 K CA -0.508 55.440 56.287 -0.565 0.000 0.827 296 K CB 1.477 33.565 32.500 -0.686 0.000 1.178 296 K HN 0.482 nan 8.250 nan 0.000 0.437 297 L N 3.259 124.158 121.223 -0.541 0.000 2.261 297 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 297 L C 0.327 176.989 176.870 -0.345 0.000 1.059 297 L CA -0.497 53.974 54.840 -0.616 0.000 0.816 297 L CB 0.783 42.040 42.059 -1.336 0.000 1.191 297 L HN 0.541 nan 8.230 nan 0.000 0.431 298 Q N 1.831 121.560 119.800 -0.118 0.000 2.260 298 Q HA 0.521 4.861 4.340 -0.000 0.000 0.242 298 Q C 0.627 176.760 176.000 0.222 0.000 0.932 298 Q CA 0.602 56.423 55.803 0.029 0.000 0.891 298 Q CB 1.531 30.268 28.738 -0.002 0.000 1.222 298 Q HN 0.831 nan 8.270 nan 0.000 0.453 299 G N 1.870 110.765 108.800 0.158 0.000 3.819 299 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.210 299 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.210 299 G C -0.168 174.717 174.900 -0.024 0.000 1.018 299 G CA -0.494 44.649 45.100 0.072 0.000 0.882 299 G HN 0.653 nan 8.290 nan 0.000 0.377 300 H N 0.936 120.085 119.070 0.131 0.000 2.597 300 H HA 0.479 5.035 4.556 -0.001 0.000 0.370 300 H C 1.233 176.587 175.328 0.043 0.000 1.281 300 H CA 1.360 57.454 56.048 0.076 0.000 1.422 300 H CB 1.534 31.349 29.762 0.088 0.000 1.524 300 H HN 0.326 nan 8.280 nan 0.000 0.607 301 T N -2.660 112.002 114.554 0.180 0.000 3.058 301 T HA 0.157 4.507 4.350 -0.000 0.000 0.278 301 T C 0.088 174.828 174.700 0.066 0.000 0.974 301 T CA -0.361 61.794 62.100 0.092 0.000 0.893 301 T CB 0.608 69.511 68.868 0.060 0.000 1.138 301 T HN 0.389 nan 8.240 nan 0.000 0.529 302 D N 0.241 120.680 120.400 0.064 0.000 2.626 302 D HA 0.414 5.053 4.640 -0.000 0.000 0.278 302 D C -0.506 175.775 176.300 -0.032 0.000 1.211 302 D CA -0.642 53.361 54.000 0.005 0.000 0.903 302 D CB 2.439 43.222 40.800 -0.028 0.000 1.408 302 D HN -0.039 nan 8.370 nan 0.000 0.454 303 V N 0.952 120.821 119.914 -0.074 0.000 2.726 303 V HA -0.037 4.083 4.120 -0.000 0.000 0.304 303 V C 0.355 176.359 176.094 -0.150 0.000 1.115 303 V CA 0.210 62.448 62.300 -0.102 0.000 1.264 303 V CB 0.423 32.110 31.823 -0.226 0.000 0.867 303 V HN 0.274 nan 8.190 nan 0.000 0.498 304 V N 7.130 126.982 119.914 -0.104 0.000 2.339 304 V HA 0.154 4.274 4.120 -0.000 0.000 0.261 304 V C 0.855 176.897 176.094 -0.087 0.000 1.058 304 V CA 0.000 62.208 62.300 -0.154 0.000 0.897 304 V CB 0.830 32.592 31.823 -0.102 0.000 1.052 304 V HN 0.816 nan 8.190 nan 0.000 0.480 305 I N 4.121 124.627 120.570 -0.107 0.000 2.876 305 I HA 0.154 4.324 4.170 -0.000 0.000 0.264 305 I C 0.935 177.109 176.117 0.094 0.000 1.204 305 I CA 0.887 62.160 61.300 -0.045 0.000 1.485 305 I CB 0.388 38.341 38.000 -0.079 0.000 1.103 305 I HN 0.634 nan 8.210 nan 0.000 0.446 306 S N -0.977 114.775 115.700 0.087 0.000 2.542 306 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 306 S C -0.534 174.092 174.600 0.044 0.000 1.148 306 S CA -0.036 58.273 58.200 0.182 0.000 0.886 306 S CB 0.756 64.054 63.200 0.162 0.000 1.109 306 S HN 0.312 nan 8.310 nan 0.000 0.458 307 T N 0.870 115.447 114.554 0.039 0.000 2.896 307 T HA 0.951 5.301 4.350 -0.000 0.000 0.297 307 T C -0.411 174.317 174.700 0.046 0.000 1.108 307 T CA -0.470 61.651 62.100 0.035 0.000 1.004 307 T CB 1.402 70.285 68.868 0.024 0.000 1.159 307 T HN 1.519 nan 8.240 nan 0.000 0.499 308 A N 0.169 123.064 122.820 0.125 0.000 2.594 308 A HA 0.765 5.084 4.320 -0.000 0.000 0.291 308 A C -0.998 176.839 177.584 0.421 0.000 1.105 308 A CA -0.902 51.277 52.037 0.237 0.000 0.694 308 A CB 1.219 20.338 19.000 0.197 0.000 1.291 308 A HN 1.110 nan 8.150 nan 0.000 0.410 309 C N 1.204 120.742 119.300 0.396 0.000 2.408 309 C HA 0.555 5.015 4.460 -0.000 0.000 0.321 309 C C 0.247 175.262 174.990 0.043 0.000 1.245 309 C CA -0.544 58.623 59.018 0.248 0.000 1.523 309 C CB 0.589 28.448 27.740 0.197 0.000 2.178 309 C HN 0.924 nan 8.230 nan 0.000 0.488 310 H N 3.643 122.413 119.070 -0.500 0.000 2.897 310 H HA 0.051 4.607 4.556 -0.001 0.000 0.347 310 H C -1.566 173.607 175.328 -0.259 0.000 1.068 310 H CA -0.223 55.331 56.048 -0.824 0.000 1.426 310 H CB 1.332 30.597 29.762 -0.829 0.000 1.410 310 H HN 0.430 nan 8.280 nan 0.000 0.597 311 P HA -0.103 nan 4.420 nan 0.000 0.220 311 P C 0.960 178.217 177.300 -0.072 0.000 1.148 311 P CA 1.919 64.880 63.100 -0.231 0.000 0.803 311 P CB 0.368 31.897 31.700 -0.286 0.000 0.782 312 T N -6.624 107.950 114.554 0.033 0.000 3.057 312 T HA 0.166 4.516 4.350 -0.000 0.000 0.254 312 T C 0.633 175.467 174.700 0.223 0.000 0.965 312 T CA -0.165 62.024 62.100 0.150 0.000 0.978 312 T CB 0.024 68.975 68.868 0.138 0.000 1.169 312 T HN -0.140 nan 8.240 nan 0.000 0.489 313 E N 2.589 123.026 120.200 0.396 0.000 2.283 313 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 313 E C -0.551 176.133 176.600 0.140 0.000 1.031 313 E CA -0.608 55.880 56.400 0.146 0.000 0.868 313 E CB 0.647 30.296 29.700 -0.085 0.000 1.094 313 E HN 0.166 nan 8.360 nan 0.000 0.401 314 N N 1.888 120.664 118.700 0.128 0.000 3.167 314 N HA 0.106 4.845 4.740 -0.000 0.000 0.318 314 N C -0.435 175.277 175.510 0.338 0.000 1.268 314 N CA 0.359 53.539 53.050 0.216 0.000 1.197 314 N CB -0.508 38.018 38.487 0.065 0.000 1.464 314 N HN 0.282 nan 8.380 nan 0.000 0.555 315 I N 0.685 121.408 120.570 0.255 0.000 2.433 315 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 315 I C 0.098 176.364 176.117 0.249 0.000 1.001 315 I CA -0.737 60.719 61.300 0.260 0.000 1.119 315 I CB 1.820 39.821 38.000 0.002 0.000 1.289 315 I HN -0.129 nan 8.210 nan 0.000 0.438 316 I N 4.910 125.664 120.570 0.306 0.000 2.404 316 I HA 0.543 4.712 4.170 -0.000 0.000 0.293 316 I C 0.065 176.469 176.117 0.479 0.000 0.992 316 I CA -0.502 60.949 61.300 0.251 0.000 1.149 316 I CB 1.939 39.834 38.000 -0.175 0.000 1.315 316 I HN 0.625 nan 8.210 nan 0.000 0.446 317 A N 4.963 128.081 122.820 0.497 0.000 2.292 317 A HA 0.775 5.095 4.320 -0.000 0.000 0.319 317 A C -0.216 177.494 177.584 0.211 0.000 1.206 317 A CA -0.385 51.823 52.037 0.284 0.000 0.835 317 A CB 0.929 19.892 19.000 -0.062 0.000 1.164 317 A HN 0.710 nan 8.150 nan 0.000 0.505 318 S N 0.825 116.684 115.700 0.265 0.000 2.568 318 S HA 0.918 5.388 4.470 -0.000 0.000 0.293 318 S C -0.496 174.186 174.600 0.137 0.000 1.089 318 S CA -0.093 58.253 58.200 0.244 0.000 0.945 318 S CB 1.892 65.384 63.200 0.487 0.000 1.077 318 S HN 2.144 nan 8.310 nan 0.000 0.485 319 A N 0.665 123.458 122.820 -0.046 0.000 2.539 319 A HA 0.980 5.299 4.320 -0.000 0.000 0.296 319 A C -0.495 176.927 177.584 -0.269 0.000 1.073 319 A CA -0.538 51.430 52.037 -0.115 0.000 0.700 319 A CB 1.279 20.236 19.000 -0.071 0.000 1.296 319 A HN 1.867 nan 8.150 nan 0.000 0.405 320 A N 0.840 123.518 122.820 -0.238 0.000 2.435 320 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 320 A C -0.333 177.164 177.584 -0.145 0.000 1.147 320 A CA -0.612 51.275 52.037 -0.250 0.000 0.775 320 A CB 0.664 19.514 19.000 -0.250 0.000 1.340 320 A HN 0.875 nan 8.150 nan 0.000 0.427 321 L N -0.509 120.618 121.223 -0.161 0.000 2.682 321 L HA 0.240 4.580 4.340 -0.000 0.000 0.209 321 L C 1.925 178.741 176.870 -0.090 0.000 1.195 321 L CA -0.076 54.668 54.840 -0.161 0.000 0.869 321 L CB 0.112 42.012 42.059 -0.265 0.000 1.599 321 L HN 1.071 nan 8.230 nan 0.000 0.518 322 E N 0.417 120.569 120.200 -0.080 0.000 2.097 322 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 322 E C 1.463 178.054 176.600 -0.014 0.000 1.000 322 E CA 1.673 58.051 56.400 -0.037 0.000 0.804 322 E CB 0.028 29.711 29.700 -0.028 0.000 0.740 322 E HN 0.454 nan 8.360 nan 0.000 0.454 323 N N 0.313 119.005 118.700 -0.014 0.000 2.521 323 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 323 N C 0.638 176.158 175.510 0.016 0.000 1.146 323 N CA 1.020 54.072 53.050 0.003 0.000 0.893 323 N CB 0.199 38.690 38.487 0.006 0.000 0.975 323 N HN 0.338 nan 8.380 nan 0.000 0.451 324 D N 0.188 120.599 120.400 0.019 0.000 3.099 324 D HA 0.063 4.703 4.640 -0.000 0.000 0.291 324 D C 0.235 176.565 176.300 0.050 0.000 1.209 324 D CA 0.605 54.635 54.000 0.049 0.000 1.032 324 D CB 0.444 41.298 40.800 0.090 0.000 1.324 324 D HN -0.126 nan 8.370 nan 0.000 0.440 325 K N 0.024 120.447 120.400 0.038 0.000 3.529 325 K HA -0.147 4.173 4.320 -0.000 0.000 0.313 325 K C 0.035 176.683 176.600 0.081 0.000 1.316 325 K CA 1.195 57.514 56.287 0.054 0.000 0.988 325 K CB -2.284 30.255 32.500 0.065 0.000 1.252 325 K HN 0.492 nan 8.250 nan 0.000 0.438 326 T N -1.080 113.525 114.554 0.084 0.000 2.934 326 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 326 T C 0.144 174.904 174.700 0.099 0.000 1.005 326 T CA -0.940 61.199 62.100 0.065 0.000 1.041 326 T CB 1.690 70.575 68.868 0.028 0.000 1.042 326 T HN 0.180 nan 8.240 nan 0.000 0.505 327 I N 1.764 122.311 120.570 -0.038 0.000 2.406 327 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 327 I C 0.102 176.144 176.117 -0.125 0.000 0.999 327 I CA -0.829 60.426 61.300 -0.075 0.000 1.124 327 I CB 1.766 39.583 38.000 -0.304 0.000 1.289 327 I HN 0.588 nan 8.210 nan 0.000 0.441 328 K N 6.727 127.111 120.400 -0.026 0.000 2.259 328 K HA 0.735 5.054 4.320 -0.000 0.000 0.249 328 K C -1.302 175.166 176.600 -0.219 0.000 0.942 328 K CA -0.718 55.412 56.287 -0.261 0.000 0.816 328 K CB 2.451 34.630 32.500 -0.536 0.000 1.155 328 K HN 0.420 nan 8.250 nan 0.000 0.428 329 L N 2.597 123.635 121.223 -0.308 0.000 2.349 329 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 329 L C -1.391 175.395 176.870 -0.140 0.000 0.996 329 L CA -0.800 54.022 54.840 -0.029 0.000 0.825 329 L CB 0.825 42.985 42.059 0.168 0.000 1.243 329 L HN 0.540 nan 8.230 nan 0.000 0.412 330 W N 2.832 124.222 121.300 0.150 0.000 2.706 330 W HA 0.726 5.386 4.660 -0.000 0.000 0.346 330 W C -0.558 176.151 176.519 0.316 0.000 1.071 330 W CA -0.799 56.648 57.345 0.169 0.000 1.206 330 W CB 1.220 30.755 29.460 0.126 0.000 1.413 330 W HN 0.179 nan 8.180 nan 0.000 0.542 331 K N 1.148 121.856 120.400 0.514 0.000 2.477 331 K HA 0.752 5.072 4.320 -0.000 0.000 0.255 331 K C -0.922 175.676 176.600 -0.003 0.000 0.952 331 K CA -1.046 55.428 56.287 0.311 0.000 0.826 331 K CB 2.547 35.145 32.500 0.164 0.000 1.331 331 K HN 0.359 nan 8.250 nan 0.000 0.437 332 S N -0.028 115.455 115.700 -0.362 0.000 2.618 332 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 332 S C -0.591 173.833 174.600 -0.293 0.000 1.138 332 S CA -0.653 57.216 58.200 -0.551 0.000 0.844 332 S CB 1.291 63.683 63.200 -1.347 0.000 1.127 332 S HN 0.612 nan 8.310 nan 0.000 0.474 333 D N 0.742 121.020 120.400 -0.204 0.000 2.216 333 D HA 0.146 4.786 4.640 -0.000 0.000 0.208 333 D C 0.852 177.119 176.300 -0.055 0.000 0.960 333 D CA 0.704 54.646 54.000 -0.098 0.000 0.861 333 D CB -0.315 40.446 40.800 -0.066 0.000 0.985 333 D HN 0.518 nan 8.370 nan 0.000 0.493 334 C N 0.000 119.261 119.300 -0.065 0.000 2.653 334 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 334 C CA 0.000 59.062 59.018 0.074 0.000 1.963 334 C CB 0.000 27.802 27.740 0.104 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568