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 3obk_1_E DATA FIRST_RESID 5 DATA SEQUENCE GPLDNNNYGE VWLPIQARPR RNRKNRAVRQ LVQENLVKPS SLIYPLFVHD DATA SEQUENCE EETSVPIPSM PGQSRLSMED LLKEVGEARS YGIKAFMLFP KVDDELKSVM DATA SEQUENCE AEESYNPDGL LPRAIMALKE AFPDVLLLAD VALDPYSSMG HDGVVDEQSG DATA SEQUENCE KIVNDLTVHQ LCKQAITLAR AGADMVCPSD MMDGRVSAIR ESLDMEGCTD DATA SEQUENCE TSILAYSCKY ASSFYGPFRD ALDSHMVGGT DKKTYQMDPS NSREAEREAE DATA SEQUENCE ADASEGADML MVKPGLPYLD VLAKIREKSK LPMVAYHVSG EYAMLKAAAE DATA SEQUENCE KGYISEKDTV LEVLKSFRRA GADAVATYYA KEAAKWMVED MKGTQKFTEP DATA SEQUENCE CY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.870 174.900 -0.050 0.000 0.946 5 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 6 P HA 0.184 nan 4.420 nan 0.000 0.222 6 P C 0.646 177.874 177.300 -0.120 0.000 1.153 6 P CA 0.292 63.338 63.100 -0.090 0.000 0.798 6 P CB 0.295 31.946 31.700 -0.081 0.000 0.796 7 L N 0.885 122.057 121.223 -0.086 0.000 2.367 7 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 7 L C 0.784 177.612 176.870 -0.070 0.000 1.129 7 L CA 0.089 54.879 54.840 -0.084 0.000 0.839 7 L CB 0.289 42.329 42.059 -0.032 0.000 1.133 7 L HN 0.032 nan 8.230 nan 0.000 0.453 8 D N 1.878 122.226 120.400 -0.088 0.000 2.592 8 D HA 0.368 5.008 4.640 -0.000 0.000 0.259 8 D C -0.821 175.573 176.300 0.156 0.000 1.144 8 D CA -0.550 53.456 54.000 0.010 0.000 1.080 8 D CB 1.586 42.355 40.800 -0.052 0.000 1.225 8 D HN 0.463 nan 8.370 nan 0.000 0.619 9 N N 0.038 118.875 118.700 0.228 0.000 2.335 9 N HA 0.252 4.992 4.740 -0.000 0.000 0.304 9 N C -0.301 175.408 175.510 0.330 0.000 1.135 9 N CA -0.777 52.423 53.050 0.251 0.000 0.817 9 N CB 1.356 39.923 38.487 0.134 0.000 1.294 9 N HN 0.355 nan 8.380 nan 0.000 0.497 10 N N 0.334 119.148 118.700 0.189 0.000 2.431 10 N HA 0.170 4.910 4.740 -0.000 0.000 0.289 10 N C 0.240 175.680 175.510 -0.117 0.000 1.277 10 N CA -0.283 52.710 53.050 -0.095 0.000 0.972 10 N CB 0.107 38.395 38.487 -0.332 0.000 1.143 10 N HN 0.325 nan 8.380 nan 0.000 0.578 11 N N -1.264 117.273 118.700 -0.273 0.000 2.430 11 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 11 N C 0.069 175.285 175.510 -0.489 0.000 1.032 11 N CA 1.077 53.883 53.050 -0.408 0.000 0.893 11 N CB -0.348 37.778 38.487 -0.603 0.000 0.957 11 N HN 0.537 nan 8.380 nan 0.000 0.442 12 Y N -1.375 118.890 120.300 -0.058 0.000 2.531 12 Y HA 0.360 4.910 4.550 -0.000 0.000 0.249 12 Y C 1.654 177.546 175.900 -0.014 0.000 1.168 12 Y CA 0.001 58.079 58.100 -0.036 0.000 1.226 12 Y CB 0.381 38.814 38.460 -0.045 0.000 1.177 12 Y HN 0.037 nan 8.280 nan 0.000 0.527 13 G N 0.144 108.999 108.800 0.091 0.000 2.176 13 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.253 13 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.253 13 G C 0.058 175.012 174.900 0.091 0.000 0.979 13 G CA -0.125 45.023 45.100 0.079 0.000 0.641 13 G HN 0.388 nan 8.290 nan 0.000 0.530 14 E N 0.164 120.428 120.200 0.108 0.000 2.343 14 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 14 E C 0.790 177.473 176.600 0.138 0.000 1.047 14 E CA -0.619 55.842 56.400 0.102 0.000 0.874 14 E CB 1.751 31.505 29.700 0.090 0.000 1.033 14 E HN 0.144 nan 8.360 nan 0.000 0.409 15 V N 2.663 122.651 119.914 0.124 0.000 2.788 15 V HA -0.053 4.067 4.120 -0.000 0.000 0.307 15 V C -0.526 175.717 176.094 0.248 0.000 1.069 15 V CA 0.464 62.852 62.300 0.147 0.000 1.173 15 V CB -0.101 31.777 31.823 0.092 0.000 0.925 15 V HN 0.654 nan 8.190 nan 0.000 0.492 16 W N 6.337 127.645 121.300 0.014 0.000 3.216 16 W HA 0.538 5.197 4.660 -0.000 0.000 0.335 16 W C -1.658 174.866 176.519 0.008 0.000 1.077 16 W CA -1.402 55.952 57.345 0.014 0.000 1.252 16 W CB 1.306 30.776 29.460 0.018 0.000 1.312 16 W HN 0.458 nan 8.180 nan 0.000 0.446 17 L N 9.813 130.934 121.223 -0.171 0.000 2.283 17 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 17 L C -1.707 174.783 176.870 -0.632 0.000 1.073 17 L CA -1.660 52.977 54.840 -0.339 0.000 0.822 17 L CB 1.052 43.037 42.059 -0.124 0.000 1.186 17 L HN 0.250 nan 8.230 nan 0.000 0.436 18 P HA 0.115 nan 4.420 nan 0.000 0.254 18 P C 0.055 177.181 177.300 -0.290 0.000 1.631 18 P CA 0.162 62.723 63.100 -0.899 0.000 0.861 18 P CB -0.343 30.779 31.700 -0.964 0.000 1.663 19 I N -0.117 120.358 120.570 -0.158 0.000 2.588 19 I HA -0.023 4.147 4.170 -0.000 0.000 0.283 19 I C 1.362 177.493 176.117 0.023 0.000 1.119 19 I CA -0.066 61.200 61.300 -0.055 0.000 1.419 19 I CB 1.098 39.074 38.000 -0.040 0.000 1.394 19 I HN 0.021 nan 8.210 nan 0.000 0.562 20 Q N 5.574 125.388 119.800 0.024 0.000 2.008 20 Q HA 0.067 4.407 4.340 -0.000 0.000 0.196 20 Q C 0.609 176.637 176.000 0.046 0.000 0.973 20 Q CA 0.996 56.830 55.803 0.052 0.000 0.826 20 Q CB -0.100 28.661 28.738 0.037 0.000 0.894 20 Q HN 0.808 nan 8.270 nan 0.000 0.439 21 A N 1.619 124.455 122.820 0.027 0.000 2.354 21 A HA 0.293 4.613 4.320 -0.000 0.000 0.281 21 A C -0.424 177.173 177.584 0.023 0.000 1.174 21 A CA 0.013 52.063 52.037 0.022 0.000 0.828 21 A CB 0.126 19.134 19.000 0.012 0.000 1.099 21 A HN 0.188 nan 8.150 nan 0.000 0.516 22 R N 3.523 124.039 120.500 0.027 0.000 2.415 22 R HA 0.259 4.599 4.340 -0.000 0.000 0.292 22 R C -2.198 174.113 176.300 0.018 0.000 1.295 22 R CA -1.488 54.628 56.100 0.026 0.000 1.137 22 R CB 1.290 31.614 30.300 0.040 0.000 1.135 22 R HN 0.467 nan 8.270 nan 0.000 0.560 23 P HA -0.175 nan 4.420 nan 0.000 0.217 23 P C 0.798 178.101 177.300 0.006 0.000 1.148 23 P CA 1.137 64.241 63.100 0.006 0.000 0.828 23 P CB 0.255 31.955 31.700 0.002 0.000 0.783 24 R N -0.683 119.821 120.500 0.008 0.000 2.159 24 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 24 R C 2.326 178.631 176.300 0.008 0.000 1.131 24 R CA 0.945 57.049 56.100 0.007 0.000 0.982 24 R CB -0.349 29.957 30.300 0.010 0.000 0.868 24 R HN 0.265 nan 8.270 nan 0.000 0.453 25 R N 0.371 120.878 120.500 0.012 0.000 2.105 25 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 25 R C 1.248 177.552 176.300 0.007 0.000 1.135 25 R CA 1.175 57.282 56.100 0.011 0.000 0.967 25 R CB -0.196 30.113 30.300 0.015 0.000 0.861 25 R HN 0.208 nan 8.270 nan 0.000 0.442 26 N N 0.494 119.197 118.700 0.005 0.000 2.515 26 N HA -0.030 4.710 4.740 -0.000 0.000 0.191 26 N C 0.644 176.154 175.510 0.000 0.000 1.182 26 N CA 0.621 53.673 53.050 0.002 0.000 0.879 26 N CB 0.265 38.753 38.487 0.001 0.000 0.984 26 N HN 0.241 nan 8.380 nan 0.000 0.453 27 R N -0.408 120.092 120.500 0.000 0.000 2.437 27 R HA 0.220 4.559 4.340 -0.000 0.000 0.257 27 R C 1.359 177.659 176.300 -0.001 0.000 0.927 27 R CA -0.198 55.901 56.100 -0.002 0.000 1.078 27 R CB 0.461 30.759 30.300 -0.004 0.000 1.161 27 R HN 0.021 nan 8.270 nan 0.000 0.529 28 K N 1.521 121.921 120.400 0.001 0.000 2.107 28 K HA -0.212 4.107 4.320 -0.000 0.000 0.211 28 K C 0.206 176.806 176.600 -0.001 0.000 1.049 28 K CA 2.158 58.446 56.287 0.001 0.000 0.927 28 K CB -0.073 32.428 32.500 0.002 0.000 0.714 28 K HN 0.307 nan 8.250 nan 0.000 0.452 29 N N -3.616 115.084 118.700 -0.001 0.000 3.046 29 N HA 0.081 4.821 4.740 -0.000 0.000 0.243 29 N C -0.105 175.405 175.510 0.000 0.000 1.452 29 N CA -0.863 52.186 53.050 -0.001 0.000 0.882 29 N CB 0.715 39.202 38.487 -0.001 0.000 1.425 29 N HN -0.201 nan 8.380 nan 0.000 0.517 30 R N -0.110 120.391 120.500 0.002 0.000 2.083 30 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 30 R C 1.668 177.970 176.300 0.004 0.000 1.137 30 R CA 2.245 58.348 56.100 0.005 0.000 0.951 30 R CB -0.804 29.501 30.300 0.009 0.000 0.851 30 R HN 0.687 nan 8.270 nan 0.000 0.434 31 A N 0.129 122.950 122.820 0.003 0.000 1.908 31 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 31 A C 2.282 179.867 177.584 0.001 0.000 1.181 31 A CA 1.887 53.925 52.037 0.002 0.000 0.627 31 A CB -0.619 18.382 19.000 0.001 0.000 0.818 31 A HN 0.252 nan 8.150 nan 0.000 0.445 32 V N -0.101 119.814 119.914 0.001 0.000 2.358 32 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 32 V C 2.580 178.674 176.094 -0.000 0.000 1.047 32 V CA 2.034 64.335 62.300 0.000 0.000 1.035 32 V CB -0.841 30.982 31.823 0.001 0.000 0.658 32 V HN 0.512 nan 8.190 nan 0.000 0.452 33 R N -0.199 120.301 120.500 -0.000 0.000 2.105 33 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 33 R C 2.389 178.689 176.300 -0.000 0.000 1.135 33 R CA 1.656 57.756 56.100 -0.001 0.000 0.967 33 R CB -0.329 29.971 30.300 -0.001 0.000 0.861 33 R HN 0.617 nan 8.270 nan 0.000 0.442 34 Q N 0.407 120.208 119.800 0.001 0.000 2.119 34 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 34 Q C 2.273 178.271 176.000 -0.003 0.000 0.972 34 Q CA 0.947 56.751 55.803 0.001 0.000 0.847 34 Q CB -0.019 28.720 28.738 0.002 0.000 0.903 34 Q HN 0.361 nan 8.270 nan 0.000 0.433 35 L N 0.318 121.539 121.223 -0.003 0.000 2.079 35 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 35 L C 2.176 179.042 176.870 -0.006 0.000 1.081 35 L CA 1.130 55.967 54.840 -0.004 0.000 0.752 35 L CB -0.237 41.821 42.059 -0.003 0.000 0.896 35 L HN 0.248 nan 8.230 nan 0.000 0.433 36 V N -4.024 115.887 119.914 -0.005 0.000 3.578 36 V HA 0.094 4.214 4.120 -0.000 0.000 0.290 36 V C 1.012 177.101 176.094 -0.007 0.000 1.376 36 V CA -0.330 61.966 62.300 -0.006 0.000 1.083 36 V CB -0.246 31.575 31.823 -0.004 0.000 0.911 36 V HN 0.291 nan 8.190 nan 0.000 0.433 37 Q N 1.424 121.220 119.800 -0.007 0.000 2.262 37 Q HA -0.016 4.324 4.340 -0.000 0.000 0.298 37 Q C 0.868 176.862 176.000 -0.010 0.000 1.083 37 Q CA 0.689 56.488 55.803 -0.007 0.000 0.962 37 Q CB 0.633 29.369 28.738 -0.004 0.000 1.104 37 Q HN 0.713 nan 8.270 nan 0.000 0.376 38 E N 2.710 122.905 120.200 -0.009 0.000 2.340 38 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 38 E C -0.298 176.296 176.600 -0.010 0.000 0.996 38 E CA 0.272 56.666 56.400 -0.010 0.000 0.869 38 E CB 0.477 30.171 29.700 -0.009 0.000 0.835 38 E HN 0.509 nan 8.360 nan 0.000 0.493 39 N N 0.383 119.079 118.700 -0.007 0.000 2.277 39 N HA 0.402 5.141 4.740 -0.000 0.000 0.286 39 N C -1.297 174.213 175.510 0.001 0.000 1.140 39 N CA -0.384 52.663 53.050 -0.004 0.000 0.799 39 N CB 2.425 40.912 38.487 0.001 0.000 1.596 39 N HN -0.103 nan 8.380 nan 0.000 0.473 40 L N 1.039 122.262 121.223 0.001 0.000 2.388 40 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 40 L C -0.605 176.273 176.870 0.013 0.000 0.998 40 L CA -1.031 53.813 54.840 0.006 0.000 0.817 40 L CB 2.493 44.547 42.059 -0.008 0.000 1.338 40 L HN 0.099 nan 8.230 nan 0.000 0.414 41 V N 2.243 122.174 119.914 0.028 0.000 2.513 41 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 41 V C -0.355 175.757 176.094 0.030 0.000 1.035 41 V CA -0.614 61.705 62.300 0.032 0.000 0.889 41 V CB 1.886 33.741 31.823 0.054 0.000 0.988 41 V HN 0.816 nan 8.190 nan 0.000 0.440 42 K N 3.669 124.078 120.400 0.015 0.000 2.482 42 K HA 0.638 4.957 4.320 -0.000 0.000 0.257 42 K C -2.741 173.859 176.600 0.000 0.000 0.969 42 K CA -1.790 54.504 56.287 0.010 0.000 0.842 42 K CB 2.232 34.733 32.500 0.001 0.000 1.359 42 K HN 0.126 nan 8.250 nan 0.000 0.441 43 P HA -0.163 nan 4.420 nan 0.000 0.218 43 P C 0.922 178.193 177.300 -0.047 0.000 1.149 43 P CA 1.316 64.406 63.100 -0.016 0.000 0.817 43 P CB 0.144 31.846 31.700 0.003 0.000 0.785 44 S N -2.522 113.155 115.700 -0.037 0.000 2.650 44 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 44 S C 1.459 176.020 174.600 -0.065 0.000 0.960 44 S CA 0.309 58.477 58.200 -0.053 0.000 0.925 44 S CB -0.868 62.315 63.200 -0.028 0.000 0.775 44 S HN -0.087 nan 8.310 nan 0.000 0.525 45 S N 0.873 116.536 115.700 -0.062 0.000 2.540 45 S HA 0.428 4.898 4.470 -0.000 0.000 0.218 45 S C 0.151 174.689 174.600 -0.104 0.000 0.977 45 S CA -0.395 57.762 58.200 -0.071 0.000 0.918 45 S CB -0.099 63.074 63.200 -0.046 0.000 0.806 45 S HN 0.490 nan 8.310 nan 0.000 0.496 46 L N 1.832 122.981 121.223 -0.123 0.000 2.317 46 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 46 L C -0.648 176.095 176.870 -0.211 0.000 1.024 46 L CA -0.593 54.155 54.840 -0.154 0.000 0.810 46 L CB 1.601 43.586 42.059 -0.124 0.000 1.240 46 L HN 0.050 nan 8.230 nan 0.000 0.427 47 I N 2.563 122.989 120.570 -0.240 0.000 2.377 47 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 47 I C -1.041 174.934 176.117 -0.236 0.000 0.987 47 I CA -0.674 60.458 61.300 -0.280 0.000 1.185 47 I CB 1.569 39.395 38.000 -0.290 0.000 1.341 47 I HN 0.430 nan 8.210 nan 0.000 0.455 48 Y N 9.367 129.416 120.300 -0.418 0.000 2.417 48 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 48 Y C -2.637 173.150 175.900 -0.188 0.000 0.961 48 Y CA -3.574 54.352 58.100 -0.291 0.000 1.215 48 Y CB 0.962 39.274 38.460 -0.247 0.000 1.120 48 Y HN 0.312 nan 8.280 nan 0.000 0.499 49 P HA 0.441 nan 4.420 nan 0.000 0.290 49 P C -1.126 175.954 177.300 -0.367 0.000 1.276 49 P CA -0.128 62.808 63.100 -0.274 0.000 0.808 49 P CB 1.634 33.227 31.700 -0.178 0.000 0.966 50 L N 2.664 123.648 121.223 -0.399 0.000 2.333 50 L HA 0.593 4.933 4.340 -0.000 0.000 0.263 50 L C -0.581 176.002 176.870 -0.478 0.000 1.014 50 L CA -0.846 53.732 54.840 -0.436 0.000 0.820 50 L CB 1.449 43.305 42.059 -0.338 0.000 1.352 50 L HN 0.203 nan 8.230 nan 0.000 0.421 51 F N 1.081 121.047 119.950 0.027 0.000 2.467 51 F HA 0.616 5.143 4.527 -0.000 0.000 0.336 51 F C -0.023 175.752 175.800 -0.043 0.000 1.123 51 F CA -0.820 57.182 58.000 0.004 0.000 0.964 51 F CB 1.893 40.837 39.000 -0.094 0.000 1.136 51 F HN 0.003 nan 8.300 nan 0.000 0.447 52 V N 4.554 124.559 119.914 0.152 0.000 2.628 52 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 52 V C -0.935 175.261 176.094 0.170 0.000 1.045 52 V CA -0.334 62.038 62.300 0.120 0.000 0.905 52 V CB 1.723 33.596 31.823 0.083 0.000 0.997 52 V HN 0.979 nan 8.190 nan 0.000 0.436 53 H N 1.919 121.007 119.070 0.029 0.000 2.894 53 H HA 0.553 5.109 4.556 -0.000 0.000 0.368 53 H C -1.066 174.265 175.328 0.004 0.000 1.181 53 H CA -1.044 55.008 56.048 0.006 0.000 1.146 53 H CB 2.079 31.833 29.762 -0.013 0.000 1.839 53 H HN 0.483 nan 8.280 nan 0.000 0.557 54 D N 1.505 121.882 120.400 -0.039 0.000 2.896 54 D HA 0.121 4.761 4.640 -0.000 0.000 0.240 54 D C -0.629 175.535 176.300 -0.227 0.000 1.193 54 D CA 0.087 54.031 54.000 -0.093 0.000 0.983 54 D CB -0.078 40.698 40.800 -0.040 0.000 1.074 54 D HN 0.463 nan 8.370 nan 0.000 0.496 55 E N 0.063 120.030 120.200 -0.388 0.000 2.433 55 E HA 0.113 4.463 4.350 -0.000 0.000 0.273 55 E C 0.318 176.793 176.600 -0.208 0.000 0.950 55 E CA -0.583 55.577 56.400 -0.400 0.000 0.796 55 E CB 1.324 30.564 29.700 -0.767 0.000 1.330 55 E HN 0.025 nan 8.360 nan 0.000 0.455 56 E N -0.100 120.025 120.200 -0.124 0.000 2.216 56 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 56 E C -0.163 176.435 176.600 -0.003 0.000 0.988 56 E CA 0.994 57.366 56.400 -0.047 0.000 0.834 56 E CB 0.442 30.121 29.700 -0.035 0.000 0.772 56 E HN 0.246 nan 8.360 nan 0.000 0.479 57 T N -0.460 114.104 114.554 0.017 0.000 2.893 57 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 57 T C -0.725 174.092 174.700 0.195 0.000 1.028 57 T CA -0.716 61.430 62.100 0.076 0.000 0.995 57 T CB 1.839 70.736 68.868 0.048 0.000 1.051 57 T HN -0.140 nan 8.240 nan 0.000 0.470 58 S N 1.287 117.075 115.700 0.146 0.000 2.580 58 S HA 0.551 5.020 4.470 -0.000 0.000 0.274 58 S C -0.417 174.222 174.600 0.064 0.000 1.329 58 S CA -0.587 57.683 58.200 0.117 0.000 1.036 58 S CB 0.657 63.890 63.200 0.055 0.000 0.919 58 S HN 0.464 nan 8.310 nan 0.000 0.515 59 V N 4.860 124.758 119.914 -0.027 0.000 2.577 59 V HA 0.361 4.481 4.120 -0.000 0.000 0.303 59 V C -2.425 173.620 176.094 -0.083 0.000 1.042 59 V CA -2.055 60.223 62.300 -0.037 0.000 0.872 59 V CB 1.848 33.658 31.823 -0.022 0.000 0.998 59 V HN 0.634 nan 8.190 nan 0.000 0.423 60 P HA 0.212 nan 4.420 nan 0.000 0.267 60 P C -0.507 176.736 177.300 -0.096 0.000 1.200 60 P CA 0.100 63.167 63.100 -0.054 0.000 0.772 60 P CB 0.468 32.153 31.700 -0.024 0.000 0.855 61 I N 5.243 125.742 120.570 -0.118 0.000 2.281 61 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 61 I C -1.442 174.622 176.117 -0.089 0.000 1.085 61 I CA -1.756 59.448 61.300 -0.159 0.000 1.257 61 I CB 1.102 38.940 38.000 -0.271 0.000 1.430 61 I HN 0.292 nan 8.210 nan 0.000 0.489 62 P HA -0.160 nan 4.420 nan 0.000 0.218 62 P C 1.339 178.626 177.300 -0.022 0.000 1.148 62 P CA 1.061 64.141 63.100 -0.034 0.000 0.822 62 P CB 0.153 31.834 31.700 -0.032 0.000 0.784 63 S N -2.558 113.122 115.700 -0.033 0.000 2.593 63 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 63 S C 0.912 175.522 174.600 0.017 0.000 0.966 63 S CA 0.110 58.306 58.200 -0.007 0.000 0.914 63 S CB -0.762 62.434 63.200 -0.006 0.000 0.776 63 S HN 0.033 nan 8.310 nan 0.000 0.523 64 M N 2.221 121.825 119.600 0.007 0.000 2.488 64 M HA 0.390 4.870 4.480 -0.000 0.000 0.204 64 M C -3.040 173.373 176.300 0.188 0.000 0.969 64 M CA -1.895 53.472 55.300 0.111 0.000 0.720 64 M CB 1.491 34.037 32.600 -0.090 0.000 1.427 64 M HN -0.129 nan 8.290 nan 0.000 0.427 65 P HA 0.082 nan 4.420 nan 0.000 0.264 65 P C 0.997 178.388 177.300 0.152 0.000 1.193 65 P CA 1.280 64.433 63.100 0.088 0.000 0.763 65 P CB 0.659 32.370 31.700 0.018 0.000 0.810 66 G N 1.410 110.276 108.800 0.110 0.000 2.217 66 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 66 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 66 G C 0.066 175.042 174.900 0.127 0.000 0.990 66 G CA -0.287 44.889 45.100 0.126 0.000 0.627 66 G HN 0.525 nan 8.290 nan 0.000 0.522 67 Q N 0.493 120.357 119.800 0.106 0.000 2.226 67 Q HA 0.788 5.128 4.340 -0.000 0.000 0.256 67 Q C -0.216 175.797 176.000 0.021 0.000 0.962 67 Q CA -0.119 55.724 55.803 0.067 0.000 0.887 67 Q CB 1.852 30.587 28.738 -0.005 0.000 1.282 67 Q HN 0.321 nan 8.270 nan 0.000 0.449 68 S N 0.349 116.071 115.700 0.038 0.000 2.627 68 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 68 S C -0.666 173.902 174.600 -0.052 0.000 1.127 68 S CA -0.918 57.261 58.200 -0.035 0.000 0.863 68 S CB 1.600 64.789 63.200 -0.019 0.000 1.121 68 S HN 0.353 nan 8.310 nan 0.000 0.479 69 R N 1.462 121.834 120.500 -0.213 0.000 2.291 69 R HA 0.288 4.627 4.340 -0.000 0.000 0.333 69 R C -0.768 175.307 176.300 -0.375 0.000 1.082 69 R CA -0.027 55.857 56.100 -0.359 0.000 0.948 69 R CB -0.287 29.584 30.300 -0.715 0.000 1.009 69 R HN 0.420 nan 8.270 nan 0.000 0.460 70 L N 2.252 123.408 121.223 -0.111 0.000 2.350 70 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 70 L C 1.019 177.992 176.870 0.172 0.000 1.099 70 L CA -0.415 54.437 54.840 0.019 0.000 0.808 70 L CB 1.327 43.411 42.059 0.040 0.000 1.149 70 L HN 0.644 nan 8.230 nan 0.000 0.442 71 S N 1.848 117.673 115.700 0.207 0.000 2.596 71 S HA 0.057 4.527 4.470 -0.000 0.000 0.260 71 S C 0.883 175.544 174.600 0.102 0.000 1.336 71 S CA -0.577 57.732 58.200 0.181 0.000 0.993 71 S CB 0.787 64.052 63.200 0.109 0.000 0.923 71 S HN 0.688 nan 8.310 nan 0.000 0.567 72 M N 0.731 120.370 119.600 0.066 0.000 2.108 72 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 72 M C 2.053 178.372 176.300 0.031 0.000 1.066 72 M CA 1.952 57.275 55.300 0.040 0.000 1.107 72 M CB -0.977 31.635 32.600 0.020 0.000 1.356 72 M HN 0.960 nan 8.290 nan 0.000 0.406 73 E N -0.558 119.660 120.200 0.030 0.000 2.047 73 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 73 E C 1.272 177.894 176.600 0.037 0.000 0.987 73 E CA 1.538 57.953 56.400 0.025 0.000 0.799 73 E CB -0.033 29.680 29.700 0.020 0.000 0.752 73 E HN 0.504 nan 8.360 nan 0.000 0.449 74 D N 0.330 120.758 120.400 0.047 0.000 2.269 74 D HA -0.116 4.523 4.640 -0.000 0.000 0.208 74 D C 1.869 178.196 176.300 0.045 0.000 0.963 74 D CA 0.255 54.285 54.000 0.050 0.000 0.864 74 D CB -0.080 40.754 40.800 0.057 0.000 0.936 74 D HN 0.165 nan 8.370 nan 0.000 0.505 75 L N 0.604 121.850 121.223 0.037 0.000 2.017 75 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 75 L C 2.048 178.925 176.870 0.012 0.000 1.073 75 L CA 1.494 56.340 54.840 0.010 0.000 0.745 75 L CB -0.557 41.505 42.059 0.005 0.000 0.894 75 L HN -0.001 nan 8.230 nan 0.000 0.432 76 L N -0.213 121.040 121.223 0.050 0.000 2.046 76 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 76 L C 2.968 179.936 176.870 0.164 0.000 1.077 76 L CA 1.885 56.805 54.840 0.133 0.000 0.747 76 L CB -1.203 40.902 42.059 0.076 0.000 0.896 76 L HN 0.383 nan 8.230 nan 0.000 0.432 77 K N 0.261 120.717 120.400 0.093 0.000 2.148 77 K HA -0.204 4.115 4.320 -0.000 0.000 0.204 77 K C 1.912 178.549 176.600 0.062 0.000 1.050 77 K CA 1.670 58.009 56.287 0.087 0.000 0.942 77 K CB -0.584 31.954 32.500 0.063 0.000 0.724 77 K HN 0.314 nan 8.250 nan 0.000 0.446 78 E N 0.254 120.483 120.200 0.049 0.000 2.046 78 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 78 E C 1.947 178.558 176.600 0.019 0.000 0.982 78 E CA 1.257 57.700 56.400 0.073 0.000 0.800 78 E CB -0.201 29.549 29.700 0.083 0.000 0.756 78 E HN 0.206 nan 8.360 nan 0.000 0.449 79 V N 0.357 120.168 119.914 -0.171 0.000 2.287 79 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 79 V C 2.308 178.056 176.094 -0.578 0.000 1.053 79 V CA 2.003 63.962 62.300 -0.569 0.000 1.027 79 V CB -1.145 30.169 31.823 -0.850 0.000 0.646 79 V HN 0.509 nan 8.190 nan 0.000 0.447 80 G N -1.061 107.460 108.800 -0.465 0.000 2.422 80 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 80 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 80 G C 1.556 176.343 174.900 -0.190 0.000 1.146 80 G CA 0.906 45.788 45.100 -0.363 0.000 0.769 80 G HN 0.561 nan 8.290 nan 0.000 0.547 81 E N 0.381 120.522 120.200 -0.098 0.000 2.072 81 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 81 E C 2.789 179.295 176.600 -0.157 0.000 0.985 81 E CA 0.836 57.164 56.400 -0.120 0.000 0.801 81 E CB -0.160 29.544 29.700 0.008 0.000 0.750 81 E HN 0.349 nan 8.360 nan 0.000 0.452 82 A N 1.153 123.998 122.820 0.043 0.000 1.930 82 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 82 A C 2.118 179.755 177.584 0.088 0.000 1.175 82 A CA 1.201 53.342 52.037 0.173 0.000 0.627 82 A CB -0.376 18.910 19.000 0.476 0.000 0.815 82 A HN 0.146 nan 8.150 nan 0.000 0.443 83 R N 0.445 120.964 120.500 0.031 0.000 2.120 83 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 83 R C 2.492 178.730 176.300 -0.104 0.000 1.123 83 R CA 1.605 57.687 56.100 -0.030 0.000 0.975 83 R CB -0.384 29.824 30.300 -0.154 0.000 0.866 83 R HN 0.720 nan 8.270 nan 0.000 0.446 84 S N -0.304 115.250 115.700 -0.244 0.000 2.442 84 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 84 S C 1.298 175.701 174.600 -0.328 0.000 1.007 84 S CA 0.813 58.822 58.200 -0.319 0.000 0.965 84 S CB -0.221 62.727 63.200 -0.419 0.000 0.773 84 S HN 0.314 nan 8.310 nan 0.000 0.504 85 Y N 1.631 121.925 120.300 -0.010 0.000 2.482 85 Y HA 0.447 4.996 4.550 -0.000 0.000 0.270 85 Y C 2.048 177.933 175.900 -0.026 0.000 1.152 85 Y CA -0.755 57.332 58.100 -0.022 0.000 1.292 85 Y CB -0.430 38.001 38.460 -0.048 0.000 1.070 85 Y HN 0.428 nan 8.280 nan 0.000 0.528 86 G N -0.249 108.599 108.800 0.080 0.000 2.163 86 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.213 86 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.213 86 G C -0.062 174.837 174.900 -0.002 0.000 0.991 86 G CA -0.317 44.806 45.100 0.038 0.000 0.653 86 G HN 0.060 nan 8.290 nan 0.000 0.518 87 I N 0.786 121.346 120.570 -0.017 0.000 2.618 87 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 87 I C 1.272 177.312 176.117 -0.129 0.000 1.146 87 I CA 0.743 61.958 61.300 -0.141 0.000 1.425 87 I CB 0.999 38.865 38.000 -0.223 0.000 1.383 87 I HN 0.180 nan 8.210 nan 0.000 0.562 88 K N 3.939 124.217 120.400 -0.202 0.000 2.464 88 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 88 K C 0.166 176.705 176.600 -0.102 0.000 1.186 88 K CA 0.057 56.308 56.287 -0.061 0.000 0.990 88 K CB 1.119 33.605 32.500 -0.024 0.000 1.003 88 K HN 0.653 nan 8.250 nan 0.000 0.562 89 A N 1.405 123.984 122.820 -0.402 0.000 2.318 89 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 89 A C -1.192 176.058 177.584 -0.556 0.000 1.159 89 A CA -0.448 51.416 52.037 -0.287 0.000 0.799 89 A CB 0.304 19.179 19.000 -0.208 0.000 1.194 89 A HN 0.072 nan 8.150 nan 0.000 0.479 90 F N 1.112 121.014 119.950 -0.081 0.000 2.565 90 F HA 0.617 5.144 4.527 -0.000 0.000 0.313 90 F C 0.094 175.795 175.800 -0.166 0.000 1.091 90 F CA -0.452 57.480 58.000 -0.113 0.000 0.915 90 F CB 2.508 41.442 39.000 -0.110 0.000 1.208 90 F HN 0.498 nan 8.300 nan 0.000 0.453 91 M N 4.251 123.806 119.600 -0.074 0.000 2.364 91 M HA 0.596 5.076 4.480 -0.000 0.000 0.334 91 M C -1.636 174.459 176.300 -0.342 0.000 1.107 91 M CA -0.520 54.634 55.300 -0.242 0.000 0.988 91 M CB 1.378 33.804 32.600 -0.289 0.000 1.673 91 M HN 0.485 nan 8.290 nan 0.000 0.441 92 L N 4.998 125.963 121.223 -0.431 0.000 2.349 92 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 92 L C -1.546 175.066 176.870 -0.430 0.000 0.996 92 L CA -0.513 54.127 54.840 -0.332 0.000 0.825 92 L CB 1.366 43.332 42.059 -0.154 0.000 1.243 92 L HN 0.610 nan 8.230 nan 0.000 0.412 93 F N 3.887 123.802 119.950 -0.058 0.000 2.520 93 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 93 F C -2.237 173.588 175.800 0.042 0.000 1.103 93 F CA -2.292 55.727 58.000 0.031 0.000 0.926 93 F CB 2.072 41.121 39.000 0.081 0.000 1.154 93 F HN 0.219 nan 8.300 nan 0.000 0.453 94 P HA 0.175 nan 4.420 nan 0.000 0.303 94 P C -1.256 176.039 177.300 -0.009 0.000 1.350 94 P CA -0.796 62.349 63.100 0.075 0.000 0.880 94 P CB 1.949 33.659 31.700 0.016 0.000 1.018 95 K N 4.286 124.691 120.400 0.009 0.000 2.250 95 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 95 K C -0.749 175.822 176.600 -0.048 0.000 1.098 95 K CA -0.419 55.832 56.287 -0.060 0.000 0.916 95 K CB 0.168 32.637 32.500 -0.052 0.000 1.209 95 K HN 0.239 nan 8.250 nan 0.000 0.461 96 V N 2.436 122.275 119.914 -0.126 0.000 2.686 96 V HA 0.081 4.201 4.120 -0.000 0.000 0.295 96 V C 0.823 176.890 176.094 -0.043 0.000 1.055 96 V CA -0.017 62.225 62.300 -0.096 0.000 1.050 96 V CB 0.890 32.602 31.823 -0.184 0.000 0.984 96 V HN 0.834 nan 8.190 nan 0.000 0.482 97 D N 1.647 122.039 120.400 -0.014 0.000 2.493 97 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 97 D C 0.966 177.262 176.300 -0.008 0.000 1.142 97 D CA 0.440 54.434 54.000 -0.011 0.000 0.872 97 D CB 0.138 40.933 40.800 -0.008 0.000 1.173 97 D HN 0.959 nan 8.370 nan 0.000 0.467 98 D N 0.118 120.511 120.400 -0.010 0.000 2.182 98 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 98 D C 2.044 178.346 176.300 0.004 0.000 0.986 98 D CA 1.749 55.746 54.000 -0.005 0.000 0.847 98 D CB 0.310 41.107 40.800 -0.005 0.000 0.942 98 D HN 0.607 nan 8.370 nan 0.000 0.467 99 E N 0.336 120.538 120.200 0.003 0.000 2.338 99 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 99 E C 2.094 178.700 176.600 0.010 0.000 1.007 99 E CA 0.555 56.958 56.400 0.005 0.000 0.849 99 E CB -0.398 29.303 29.700 0.001 0.000 0.774 99 E HN 0.454 nan 8.360 nan 0.000 0.506 100 L N 0.345 121.578 121.223 0.017 0.000 2.375 100 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 100 L C 1.164 178.060 176.870 0.043 0.000 1.108 100 L CA 0.145 55.002 54.840 0.028 0.000 0.830 100 L CB -0.098 41.987 42.059 0.044 0.000 0.959 100 L HN -0.108 nan 8.230 nan 0.000 0.457 101 K N 1.049 121.476 120.400 0.045 0.000 2.414 101 K HA 0.169 4.489 4.320 -0.000 0.000 0.272 101 K C 0.272 176.898 176.600 0.044 0.000 0.993 101 K CA 0.141 56.463 56.287 0.058 0.000 0.964 101 K CB 0.852 33.376 32.500 0.040 0.000 0.925 101 K HN 0.150 nan 8.250 nan 0.000 0.487 102 S N -0.511 115.220 115.700 0.051 0.000 2.656 102 S HA 0.207 4.677 4.470 -0.000 0.000 0.273 102 S C 0.674 175.304 174.600 0.050 0.000 1.168 102 S CA -1.003 57.221 58.200 0.039 0.000 0.817 102 S CB 0.973 64.185 63.200 0.021 0.000 1.146 102 S HN 0.146 nan 8.310 nan 0.000 0.475 103 V N 0.584 120.524 119.914 0.044 0.000 2.427 103 V HA -0.052 4.067 4.120 -0.000 0.000 0.248 103 V C 2.278 178.403 176.094 0.051 0.000 1.051 103 V CA 2.083 64.413 62.300 0.050 0.000 1.048 103 V CB -0.842 31.005 31.823 0.040 0.000 0.666 103 V HN 0.823 nan 8.190 nan 0.000 0.456 104 M N -0.481 119.146 119.600 0.046 0.000 2.476 104 M HA 0.458 4.938 4.480 -0.000 0.000 0.262 104 M C 1.199 177.531 176.300 0.054 0.000 1.111 104 M CA 0.772 56.106 55.300 0.057 0.000 1.127 104 M CB -0.338 32.301 32.600 0.064 0.000 1.376 104 M HN 0.382 nan 8.290 nan 0.000 0.465 105 A N 0.580 123.416 122.820 0.027 0.000 2.914 105 A HA -0.193 4.127 4.320 -0.000 0.000 0.280 105 A C 1.298 178.774 177.584 -0.181 0.000 1.447 105 A CA 0.940 52.978 52.037 0.002 0.000 0.759 105 A CB -2.443 16.599 19.000 0.069 0.000 1.034 105 A HN 0.688 nan 8.150 nan 0.000 0.529 106 E N 0.174 120.222 120.200 -0.252 0.000 2.204 106 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 106 E C 1.325 177.395 176.600 -0.883 0.000 0.989 106 E CA 1.347 57.335 56.400 -0.687 0.000 0.824 106 E CB -0.247 29.229 29.700 -0.373 0.000 0.756 106 E HN 0.807 nan 8.360 nan 0.000 0.477 107 E N 2.052 121.980 120.200 -0.454 0.000 2.273 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 107 E C 1.942 178.107 176.600 -0.726 0.000 1.002 107 E CA 1.477 57.649 56.400 -0.379 0.000 0.828 107 E CB -0.361 29.325 29.700 -0.023 0.000 0.747 107 E HN 0.365 nan 8.360 nan 0.000 0.491 108 S N -0.687 114.377 115.700 -1.059 0.000 2.442 108 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 108 S C 1.336 175.633 174.600 -0.506 0.000 1.007 108 S CA 0.979 58.420 58.200 -1.265 0.000 0.965 108 S CB -0.649 62.076 63.200 -0.791 0.000 0.773 108 S HN 0.540 nan 8.310 nan 0.000 0.504 109 Y N 0.190 120.306 120.300 -0.307 0.000 2.720 109 Y HA 0.561 5.111 4.550 -0.000 0.000 0.268 109 Y C -0.031 175.795 175.900 -0.123 0.000 1.142 109 Y CA -1.767 56.225 58.100 -0.179 0.000 1.193 109 Y CB -0.860 37.512 38.460 -0.146 0.000 1.176 109 Y HN 0.069 nan 8.280 nan 0.000 0.542 110 N N 3.556 122.156 118.700 -0.167 0.000 2.411 110 N HA 0.179 4.919 4.740 -0.000 0.000 0.259 110 N C -2.006 173.491 175.510 -0.022 0.000 1.103 110 N CA -2.443 50.557 53.050 -0.083 0.000 0.954 110 N CB 1.498 39.914 38.487 -0.119 0.000 1.085 110 N HN 0.074 nan 8.380 nan 0.000 0.485 111 P HA 0.047 nan 4.420 nan 0.000 0.230 111 P C -0.302 177.003 177.300 0.009 0.000 1.158 111 P CA 0.969 64.077 63.100 0.012 0.000 0.769 111 P CB 0.395 32.105 31.700 0.016 0.000 0.807 112 D N -1.036 119.367 120.400 0.005 0.000 2.342 112 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 112 D C 1.272 177.580 176.300 0.013 0.000 1.101 112 D CA -0.061 53.943 54.000 0.007 0.000 0.837 112 D CB -0.144 40.658 40.800 0.003 0.000 0.938 112 D HN 0.053 nan 8.370 nan 0.000 0.508 113 G N 0.344 109.155 108.800 0.019 0.000 2.634 113 G HA2 0.092 4.052 3.960 -0.000 0.000 0.255 113 G HA3 0.092 4.052 3.960 -0.000 0.000 0.255 113 G C 0.947 175.885 174.900 0.064 0.000 1.205 113 G CA -0.564 44.565 45.100 0.049 0.000 0.884 113 G HN 0.142 nan 8.290 nan 0.000 0.549 114 L N 0.439 121.714 121.223 0.087 0.000 2.013 114 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 114 L C 2.532 179.447 176.870 0.074 0.000 1.073 114 L CA 1.781 56.664 54.840 0.071 0.000 0.753 114 L CB -0.742 41.360 42.059 0.071 0.000 0.890 114 L HN 0.484 nan 8.230 nan 0.000 0.432 115 L N -0.394 120.895 121.223 0.109 0.000 2.005 115 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 115 L C -0.420 176.483 176.870 0.056 0.000 1.072 115 L CA 1.791 56.686 54.840 0.092 0.000 0.744 115 L CB -1.586 40.557 42.059 0.141 0.000 0.895 115 L HN 0.166 nan 8.230 nan 0.000 0.433 116 P HA -0.179 nan 4.420 nan 0.000 0.216 116 P C 1.461 178.773 177.300 0.021 0.000 1.153 116 P CA 1.560 64.678 63.100 0.030 0.000 0.858 116 P CB -0.085 31.630 31.700 0.025 0.000 0.789 117 R N -0.510 120.004 120.500 0.022 0.000 2.083 117 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 117 R C 2.292 178.597 176.300 0.009 0.000 1.137 117 R CA 1.763 57.870 56.100 0.013 0.000 0.951 117 R CB -1.183 29.125 30.300 0.013 0.000 0.851 117 R HN 0.154 nan 8.270 nan 0.000 0.434 118 A N 1.064 123.894 122.820 0.016 0.000 1.902 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 118 A C 2.158 179.743 177.584 0.002 0.000 1.181 118 A CA 1.259 53.302 52.037 0.010 0.000 0.623 118 A CB -0.454 18.555 19.000 0.015 0.000 0.818 118 A HN 0.198 nan 8.150 nan 0.000 0.443 119 I N -0.865 119.708 120.570 0.005 0.000 2.202 119 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 119 I C 2.745 178.863 176.117 0.002 0.000 1.091 119 I CA 1.484 62.785 61.300 0.002 0.000 1.368 119 I CB -0.290 37.714 38.000 0.006 0.000 1.058 119 I HN 0.337 nan 8.210 nan 0.000 0.410 120 M N 0.120 119.721 119.600 0.001 0.000 2.108 120 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 120 M C 2.496 178.787 176.300 -0.014 0.000 1.066 120 M CA 2.090 57.387 55.300 -0.005 0.000 1.107 120 M CB -0.476 32.121 32.600 -0.005 0.000 1.356 120 M HN 0.341 nan 8.290 nan 0.000 0.406 121 A N 0.185 122.996 122.820 -0.016 0.000 1.897 121 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 121 A C 2.060 179.622 177.584 -0.037 0.000 1.181 121 A CA 1.117 53.135 52.037 -0.030 0.000 0.620 121 A CB -0.818 18.168 19.000 -0.024 0.000 0.821 121 A HN 0.430 nan 8.150 nan 0.000 0.443 122 L N -1.058 120.162 121.223 -0.005 0.000 2.131 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 122 L C 2.566 179.466 176.870 0.051 0.000 1.092 122 L CA 1.632 56.498 54.840 0.044 0.000 0.759 122 L CB -0.239 41.839 42.059 0.032 0.000 0.903 122 L HN 0.267 nan 8.230 nan 0.000 0.435 123 K N 0.192 120.602 120.400 0.016 0.000 2.062 123 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 123 K C 1.973 178.562 176.600 -0.019 0.000 1.051 123 K CA 1.058 57.356 56.287 0.018 0.000 0.941 123 K CB -0.017 32.490 32.500 0.012 0.000 0.719 123 K HN 0.171 nan 8.250 nan 0.000 0.440 124 E N -0.727 119.442 120.200 -0.051 0.000 2.085 124 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 124 E C 1.516 178.025 176.600 -0.152 0.000 0.994 124 E CA 1.341 57.693 56.400 -0.081 0.000 0.801 124 E CB -0.059 29.594 29.700 -0.078 0.000 0.743 124 E HN 0.376 nan 8.360 nan 0.000 0.453 125 A N -0.371 122.300 122.820 -0.250 0.000 1.984 125 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 125 A C 0.337 177.461 177.584 -0.768 0.000 1.173 125 A CA 0.351 52.055 52.037 -0.555 0.000 0.673 125 A CB 0.267 18.820 19.000 -0.746 0.000 0.830 125 A HN 0.210 nan 8.150 nan 0.000 0.453 126 F N -1.055 118.864 119.950 -0.051 0.000 2.809 126 F HA 0.377 4.904 4.527 -0.000 0.000 0.369 126 F C -2.306 173.478 175.800 -0.027 0.000 1.225 126 F CA -2.152 55.821 58.000 -0.044 0.000 1.201 126 F CB 1.454 40.410 39.000 -0.072 0.000 1.527 126 F HN -0.013 nan 8.300 nan 0.000 0.565 127 P HA -0.129 nan 4.420 nan 0.000 0.221 127 P C 1.216 178.560 177.300 0.073 0.000 1.150 127 P CA 1.246 64.383 63.100 0.061 0.000 0.800 127 P CB 0.223 31.939 31.700 0.026 0.000 0.787 128 D N -1.063 119.392 120.400 0.092 0.000 2.349 128 D HA -0.014 4.626 4.640 -0.000 0.000 0.224 128 D C 0.551 176.904 176.300 0.089 0.000 1.029 128 D CA 0.161 54.207 54.000 0.077 0.000 0.879 128 D CB -0.166 40.677 40.800 0.072 0.000 0.906 128 D HN 0.025 nan 8.370 nan 0.000 0.528 129 V N 0.891 120.875 119.914 0.117 0.000 2.863 129 V HA 0.262 4.382 4.120 -0.000 0.000 0.307 129 V C -0.480 175.687 176.094 0.122 0.000 1.061 129 V CA -0.890 61.488 62.300 0.130 0.000 1.024 129 V CB 1.937 33.831 31.823 0.117 0.000 1.049 129 V HN 0.097 nan 8.190 nan 0.000 0.471 130 L N 5.346 126.665 121.223 0.159 0.000 2.287 130 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 130 L C -0.796 176.148 176.870 0.124 0.000 1.022 130 L CA 0.208 55.111 54.840 0.104 0.000 0.814 130 L CB 0.965 43.057 42.059 0.054 0.000 1.217 130 L HN 0.472 nan 8.230 nan 0.000 0.420 131 L N 6.159 127.424 121.223 0.070 0.000 2.325 131 L HA 0.491 4.830 4.340 -0.000 0.000 0.281 131 L C -1.180 175.695 176.870 0.007 0.000 1.004 131 L CA -0.807 54.063 54.840 0.050 0.000 0.823 131 L CB 1.763 43.841 42.059 0.031 0.000 1.236 131 L HN 0.400 nan 8.230 nan 0.000 0.415 132 L N 3.468 124.678 121.223 -0.022 0.000 2.305 132 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 132 L C 0.119 176.932 176.870 -0.095 0.000 1.013 132 L CA -0.117 54.694 54.840 -0.048 0.000 0.819 132 L CB 1.691 43.712 42.059 -0.063 0.000 1.227 132 L HN 0.641 nan 8.230 nan 0.000 0.417 133 A N 2.391 125.173 122.820 -0.063 0.000 2.330 133 A HA 0.498 4.818 4.320 -0.000 0.000 0.327 133 A C -0.581 176.977 177.584 -0.043 0.000 1.155 133 A CA -0.638 51.349 52.037 -0.083 0.000 0.803 133 A CB 0.785 19.769 19.000 -0.026 0.000 1.208 133 A HN 0.674 nan 8.150 nan 0.000 0.477 134 D N 1.705 122.064 120.400 -0.068 0.000 2.350 134 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 134 D C -0.971 175.376 176.300 0.079 0.000 1.119 134 D CA 0.291 54.314 54.000 0.038 0.000 0.886 134 D CB 1.161 42.063 40.800 0.171 0.000 1.195 134 D HN 0.148 nan 8.370 nan 0.000 0.437 135 V N 2.547 122.495 119.914 0.057 0.000 2.378 135 V HA 0.718 4.838 4.120 -0.000 0.000 0.288 135 V C -0.043 176.074 176.094 0.038 0.000 1.016 135 V CA -0.214 62.121 62.300 0.059 0.000 0.840 135 V CB 0.650 32.497 31.823 0.040 0.000 0.994 135 V HN 0.814 nan 8.190 nan 0.000 0.431 136 A N 4.340 127.208 122.820 0.080 0.000 2.602 136 A HA 0.502 4.822 4.320 -0.000 0.000 0.301 136 A C -0.449 177.227 177.584 0.154 0.000 0.972 136 A CA -0.569 51.508 52.037 0.068 0.000 0.704 136 A CB 0.512 19.522 19.000 0.017 0.000 1.264 136 A HN 0.595 nan 8.150 nan 0.000 0.410 137 L N 0.971 122.273 121.223 0.132 0.000 2.513 137 L HA 0.086 4.426 4.340 -0.000 0.000 0.222 137 L C 2.032 179.024 176.870 0.204 0.000 1.096 137 L CA 0.791 55.748 54.840 0.196 0.000 0.857 137 L CB -0.357 41.774 42.059 0.120 0.000 1.026 137 L HN 0.961 nan 8.230 nan 0.000 0.469 138 D N 1.008 121.488 120.400 0.133 0.000 2.158 138 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 138 D C -0.754 175.571 176.300 0.043 0.000 0.995 138 D CA 1.181 55.233 54.000 0.087 0.000 0.846 138 D CB -1.820 39.012 40.800 0.053 0.000 0.941 138 D HN 0.240 nan 8.370 nan 0.000 0.456 139 P HA -0.088 nan 4.420 nan 0.000 0.225 139 P C 0.641 177.741 177.300 -0.334 0.000 1.148 139 P CA 1.023 64.004 63.100 -0.198 0.000 0.779 139 P CB -0.266 31.246 31.700 -0.313 0.000 0.780 140 Y N -2.316 118.001 120.300 0.028 0.000 2.481 140 Y HA 0.270 4.820 4.550 -0.000 0.000 0.247 140 Y C 1.193 177.098 175.900 0.007 0.000 1.151 140 Y CA -0.217 57.887 58.100 0.007 0.000 1.238 140 Y CB 0.097 38.552 38.460 -0.008 0.000 1.179 140 Y HN -0.190 nan 8.280 nan 0.000 0.524 141 S N 0.295 116.079 115.700 0.140 0.000 2.537 141 S HA 0.153 4.622 4.470 -0.000 0.000 0.275 141 S C 1.273 175.918 174.600 0.075 0.000 1.272 141 S CA -0.044 58.221 58.200 0.108 0.000 1.050 141 S CB 0.803 64.073 63.200 0.118 0.000 0.961 141 S HN 0.357 nan 8.310 nan 0.000 0.496 142 S N 4.967 120.709 115.700 0.071 0.000 2.522 142 S HA 0.033 4.503 4.470 -0.000 0.000 0.227 142 S C 1.396 176.037 174.600 0.069 0.000 0.986 142 S CA 0.178 58.412 58.200 0.056 0.000 0.929 142 S CB -0.173 63.056 63.200 0.048 0.000 0.769 142 S HN 0.739 nan 8.310 nan 0.000 0.529 143 M N 0.635 120.296 119.600 0.101 0.000 2.441 143 M HA 0.294 4.774 4.480 -0.000 0.000 0.244 143 M C 1.634 178.008 176.300 0.124 0.000 1.122 143 M CA 0.797 56.188 55.300 0.151 0.000 1.041 143 M CB -0.944 31.794 32.600 0.231 0.000 1.438 143 M HN 0.581 nan 8.290 nan 0.000 0.484 144 G N 1.216 110.048 108.800 0.054 0.000 2.143 144 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 144 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 144 G C -0.048 174.760 174.900 -0.152 0.000 0.991 144 G CA 0.063 45.133 45.100 -0.050 0.000 0.689 144 G HN 0.538 nan 8.290 nan 0.000 0.522 145 H N -0.437 118.690 119.070 0.096 0.000 2.529 145 H HA 0.336 4.892 4.556 -0.000 0.000 0.348 145 H C 0.520 175.892 175.328 0.073 0.000 1.152 145 H CA -0.345 55.782 56.048 0.132 0.000 1.202 145 H CB 1.770 31.606 29.762 0.124 0.000 1.562 145 H HN 0.079 nan 8.280 nan 0.000 0.515 146 D N 1.335 121.848 120.400 0.187 0.000 2.312 146 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 146 D C 1.190 177.471 176.300 -0.031 0.000 0.964 146 D CA 0.695 54.727 54.000 0.055 0.000 0.877 146 D CB 0.464 41.295 40.800 0.052 0.000 0.924 146 D HN 0.604 nan 8.370 nan 0.000 0.515 147 G N -0.919 107.823 108.800 -0.097 0.000 2.818 147 G HA2 0.483 4.443 3.960 -0.000 0.000 0.286 147 G HA3 0.483 4.443 3.960 -0.000 0.000 0.286 147 G C -0.878 174.001 174.900 -0.036 0.000 1.364 147 G CA -0.635 44.409 45.100 -0.094 0.000 0.938 147 G HN -0.069 nan 8.290 nan 0.000 0.490 148 V N 0.094 119.992 119.914 -0.026 0.000 2.655 148 V HA 0.235 4.354 4.120 -0.000 0.000 0.300 148 V C 0.279 176.352 176.094 -0.036 0.000 1.044 148 V CA -0.196 62.102 62.300 -0.004 0.000 1.095 148 V CB 1.147 32.976 31.823 0.011 0.000 0.952 148 V HN 0.404 nan 8.190 nan 0.000 0.485 149 V N 4.072 123.972 119.914 -0.023 0.000 2.427 149 V HA 0.237 4.356 4.120 -0.000 0.000 0.286 149 V C 0.015 176.095 176.094 -0.024 0.000 1.034 149 V CA -0.623 61.646 62.300 -0.051 0.000 0.893 149 V CB 1.753 33.542 31.823 -0.057 0.000 0.982 149 V HN 0.995 nan 8.190 nan 0.000 0.452 150 D N 3.994 124.377 120.400 -0.029 0.000 2.348 150 D HA 0.392 5.032 4.640 -0.000 0.000 0.253 150 D C 1.248 177.543 176.300 -0.008 0.000 1.161 150 D CA 0.728 54.719 54.000 -0.015 0.000 0.876 150 D CB 1.631 42.421 40.800 -0.017 0.000 1.160 150 D HN 0.724 nan 8.370 nan 0.000 0.459 151 E N 2.632 122.832 120.200 -0.001 0.000 2.048 151 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 151 E C 2.060 178.662 176.600 0.002 0.000 1.021 151 E CA 2.731 59.134 56.400 0.004 0.000 0.825 151 E CB -1.573 28.131 29.700 0.006 0.000 0.756 151 E HN 0.722 nan 8.360 nan 0.000 0.454 152 Q N 0.006 119.806 119.800 0.000 0.000 2.049 152 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 152 Q C 2.581 178.581 176.000 -0.000 0.000 0.971 152 Q CA 2.766 58.569 55.803 0.001 0.000 0.833 152 Q CB -0.648 28.090 28.738 0.000 0.000 0.896 152 Q HN 1.029 nan 8.270 nan 0.000 0.434 153 S N -2.782 112.916 115.700 -0.004 0.000 2.456 153 S HA 0.399 4.868 4.470 -0.000 0.000 0.224 153 S C 2.024 176.620 174.600 -0.007 0.000 1.035 153 S CA 1.275 59.473 58.200 -0.004 0.000 0.940 153 S CB 0.292 63.488 63.200 -0.006 0.000 0.799 153 S HN 1.847 nan 8.310 nan 0.000 0.508 154 G N 1.331 110.122 108.800 -0.014 0.000 2.179 154 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 154 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 154 G C -0.026 174.843 174.900 -0.051 0.000 0.977 154 G CA 0.331 45.415 45.100 -0.027 0.000 0.641 154 G HN 0.616 nan 8.290 nan 0.000 0.533 155 K N -0.171 120.207 120.400 -0.038 0.000 2.295 155 K HA 0.470 4.790 4.320 -0.000 0.000 0.270 155 K C 0.235 176.791 176.600 -0.072 0.000 1.011 155 K CA -0.581 55.682 56.287 -0.039 0.000 0.953 155 K CB 0.797 33.286 32.500 -0.018 0.000 0.956 155 K HN 0.099 nan 8.250 nan 0.000 0.477 156 I N 2.978 123.499 120.570 -0.083 0.000 2.329 156 I HA -0.020 4.149 4.170 -0.000 0.000 0.295 156 I C -0.284 175.773 176.117 -0.099 0.000 1.109 156 I CA 0.045 61.263 61.300 -0.136 0.000 1.297 156 I CB 0.553 38.404 38.000 -0.248 0.000 1.433 156 I HN 0.220 nan 8.210 nan 0.000 0.509 157 V N 7.498 127.367 119.914 -0.075 0.000 2.446 157 V HA -0.008 4.112 4.120 -0.000 0.000 0.276 157 V C 1.507 177.569 176.094 -0.053 0.000 1.030 157 V CA 0.106 62.377 62.300 -0.049 0.000 1.033 157 V CB 0.321 32.124 31.823 -0.033 0.000 0.993 157 V HN 0.790 nan 8.190 nan 0.000 0.477 158 N N 4.535 123.209 118.700 -0.043 0.000 2.013 158 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 158 N C 1.345 176.840 175.510 -0.025 0.000 1.051 158 N CA 2.228 55.254 53.050 -0.041 0.000 0.851 158 N CB 0.044 38.518 38.487 -0.021 0.000 1.044 158 N HN 0.740 nan 8.380 nan 0.000 0.422 159 D N -0.347 120.044 120.400 -0.015 0.000 2.144 159 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 159 D C 1.892 178.198 176.300 0.010 0.000 0.978 159 D CA 0.383 54.381 54.000 -0.004 0.000 0.833 159 D CB -0.465 40.329 40.800 -0.010 0.000 0.961 159 D HN 0.219 nan 8.370 nan 0.000 0.470 160 L N 0.917 122.140 121.223 -0.000 0.000 2.046 160 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 160 L C 2.072 178.975 176.870 0.055 0.000 1.077 160 L CA 1.724 56.575 54.840 0.018 0.000 0.747 160 L CB -1.024 41.034 42.059 -0.002 0.000 0.896 160 L HN -0.045 nan 8.230 nan 0.000 0.432 161 T N -1.301 113.262 114.554 0.016 0.000 2.803 161 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 161 T C 1.943 176.654 174.700 0.018 0.000 1.052 161 T CA 1.543 63.647 62.100 0.006 0.000 1.136 161 T CB -0.283 68.555 68.868 -0.049 0.000 0.864 161 T HN 0.217 nan 8.240 nan 0.000 0.467 162 V N 0.728 120.657 119.914 0.026 0.000 2.407 162 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 162 V C 2.296 178.413 176.094 0.037 0.000 1.041 162 V CA 1.379 63.692 62.300 0.022 0.000 1.040 162 V CB -0.684 31.149 31.823 0.017 0.000 0.671 162 V HN 0.631 nan 8.190 nan 0.000 0.455 163 H N 0.313 119.361 119.070 -0.037 0.000 2.357 163 H HA -0.232 4.324 4.556 -0.000 0.000 0.296 163 H C 2.346 177.630 175.328 -0.073 0.000 1.108 163 H CA 2.201 58.217 56.048 -0.054 0.000 1.273 163 H CB 0.270 30.002 29.762 -0.051 0.000 1.367 163 H HN 0.413 nan 8.280 nan 0.000 0.498 164 Q N 0.449 120.219 119.800 -0.050 0.000 2.049 164 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 164 Q C 2.937 178.898 176.000 -0.064 0.000 0.971 164 Q CA 0.674 56.432 55.803 -0.075 0.000 0.833 164 Q CB -0.349 28.439 28.738 0.082 0.000 0.896 164 Q HN 0.524 nan 8.270 nan 0.000 0.434 165 L N 0.129 121.336 121.223 -0.027 0.000 2.079 165 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 165 L C 2.705 179.548 176.870 -0.046 0.000 1.081 165 L CA 0.962 55.793 54.840 -0.016 0.000 0.752 165 L CB -0.739 41.317 42.059 -0.006 0.000 0.896 165 L HN 0.249 nan 8.230 nan 0.000 0.433 166 C N 0.137 119.386 119.300 -0.086 0.000 2.413 166 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 166 C C 2.821 177.724 174.990 -0.145 0.000 1.248 166 C CA 0.904 59.858 59.018 -0.107 0.000 1.742 166 C CB -0.757 26.909 27.740 -0.124 0.000 2.017 166 C HN 0.458 nan 8.230 nan 0.000 0.481 167 K N 0.299 120.553 120.400 -0.243 0.000 2.057 167 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 167 K C 2.228 178.767 176.600 -0.103 0.000 1.050 167 K CA 1.352 57.460 56.287 -0.299 0.000 0.935 167 K CB -0.320 31.752 32.500 -0.713 0.000 0.715 167 K HN 0.591 nan 8.250 nan 0.000 0.439 168 Q N 0.805 120.595 119.800 -0.017 0.000 2.050 168 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 168 Q C 2.095 178.096 176.000 0.003 0.000 0.980 168 Q CA 1.594 57.414 55.803 0.028 0.000 0.840 168 Q CB -0.137 28.612 28.738 0.018 0.000 0.898 168 Q HN 0.322 nan 8.270 nan 0.000 0.424 169 A N 0.703 123.516 122.820 -0.012 0.000 1.902 169 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 169 A C 1.996 179.573 177.584 -0.012 0.000 1.181 169 A CA 1.450 53.484 52.037 -0.006 0.000 0.623 169 A CB -0.669 18.326 19.000 -0.008 0.000 0.818 169 A HN 0.493 nan 8.150 nan 0.000 0.443 170 I N -0.422 120.130 120.570 -0.029 0.000 2.226 170 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 170 I C 2.591 178.700 176.117 -0.015 0.000 1.100 170 I CA 1.739 63.022 61.300 -0.029 0.000 1.374 170 I CB -0.564 37.405 38.000 -0.051 0.000 1.057 170 I HN 0.259 nan 8.210 nan 0.000 0.413 171 T N 1.278 115.827 114.554 -0.007 0.000 2.720 171 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 171 T C 1.912 176.618 174.700 0.009 0.000 1.037 171 T CA 1.370 63.475 62.100 0.008 0.000 1.144 171 T CB -0.338 68.548 68.868 0.029 0.000 0.864 171 T HN 0.251 nan 8.240 nan 0.000 0.444 172 L N 0.543 121.772 121.223 0.011 0.000 2.072 172 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 172 L C 3.113 179.988 176.870 0.009 0.000 1.079 172 L CA 0.995 55.844 54.840 0.014 0.000 0.752 172 L CB -0.753 41.317 42.059 0.020 0.000 0.906 172 L HN 0.242 nan 8.230 nan 0.000 0.436 173 A N 0.541 123.363 122.820 0.004 0.000 1.883 173 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 173 A C 2.377 179.962 177.584 0.002 0.000 1.186 173 A CA 1.850 53.889 52.037 0.002 0.000 0.624 173 A CB -0.528 18.471 19.000 -0.002 0.000 0.822 173 A HN 0.309 nan 8.150 nan 0.000 0.444 174 R N -0.647 119.853 120.500 -0.000 0.000 2.092 174 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 174 R C 2.374 178.675 176.300 0.002 0.000 1.119 174 R CA 1.130 57.230 56.100 -0.000 0.000 0.970 174 R CB -0.453 29.846 30.300 -0.002 0.000 0.864 174 R HN 0.514 nan 8.270 nan 0.000 0.440 175 A N -0.238 122.585 122.820 0.005 0.000 2.070 175 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 175 A C 1.525 179.112 177.584 0.005 0.000 1.159 175 A CA 1.532 53.573 52.037 0.006 0.000 0.656 175 A CB -0.246 18.761 19.000 0.010 0.000 0.800 175 A HN 0.505 nan 8.150 nan 0.000 0.453 176 G N -3.030 105.774 108.800 0.006 0.000 2.173 176 G HA2 0.266 4.226 3.960 -0.000 0.000 0.142 176 G HA3 0.266 4.226 3.960 -0.000 0.000 0.142 176 G C 0.219 175.125 174.900 0.010 0.000 1.019 176 G CA -0.005 45.099 45.100 0.007 0.000 0.699 176 G HN 1.426 nan 8.290 nan 0.000 0.495 177 A N 0.614 123.439 122.820 0.008 0.000 2.522 177 A HA 0.479 4.799 4.320 -0.000 0.000 0.256 177 A C 1.271 178.860 177.584 0.009 0.000 1.086 177 A CA 0.873 52.914 52.037 0.008 0.000 0.763 177 A CB 0.199 19.202 19.000 0.006 0.000 1.024 177 A HN 0.274 nan 8.150 nan 0.000 0.502 178 D N 1.365 121.772 120.400 0.012 0.000 2.178 178 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 178 D C 0.398 176.703 176.300 0.008 0.000 0.974 178 D CA 1.551 55.557 54.000 0.011 0.000 0.841 178 D CB 0.145 40.954 40.800 0.016 0.000 0.953 178 D HN 0.656 nan 8.370 nan 0.000 0.478 179 M N 0.788 120.391 119.600 0.006 0.000 2.277 179 M HA 0.175 4.655 4.480 -0.000 0.000 0.282 179 M C -1.520 174.788 176.300 0.013 0.000 1.074 179 M CA -0.583 54.722 55.300 0.008 0.000 0.954 179 M CB 2.554 35.154 32.600 0.000 0.000 1.672 179 M HN -0.254 nan 8.290 nan 0.000 0.471 180 V N 1.082 121.010 119.914 0.024 0.000 2.612 180 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 180 V C -0.728 175.407 176.094 0.068 0.000 1.046 180 V CA -0.516 61.805 62.300 0.035 0.000 0.946 180 V CB 1.419 33.260 31.823 0.029 0.000 1.003 180 V HN 0.993 nan 8.190 nan 0.000 0.459 181 C N 4.596 123.956 119.300 0.100 0.000 3.003 181 C HA 0.470 4.930 4.460 -0.000 0.000 0.241 181 C C -2.633 172.466 174.990 0.182 0.000 1.224 181 C CA -1.096 58.053 59.018 0.218 0.000 1.560 181 C CB -0.211 27.716 27.740 0.312 0.000 1.768 181 C HN 0.768 nan 8.230 nan 0.000 0.440 182 P HA 0.067 nan 4.420 nan 0.000 0.264 182 P C 0.714 177.997 177.300 -0.028 0.000 1.236 182 P CA 0.835 63.966 63.100 0.052 0.000 0.811 182 P CB 0.417 32.156 31.700 0.065 0.000 0.840 183 S N 1.025 116.532 115.700 -0.320 0.000 2.574 183 S HA 0.031 4.501 4.470 -0.000 0.000 0.242 183 S C 0.931 175.362 174.600 -0.282 0.000 0.982 183 S CA -0.348 57.415 58.200 -0.728 0.000 0.977 183 S CB -0.426 62.046 63.200 -1.214 0.000 0.814 183 S HN 0.386 nan 8.310 nan 0.000 0.464 184 D N 0.783 121.118 120.400 -0.107 0.000 2.305 184 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 184 D C 0.899 177.225 176.300 0.043 0.000 0.974 184 D CA 0.123 54.104 54.000 -0.032 0.000 0.871 184 D CB -0.364 40.409 40.800 -0.044 0.000 0.947 184 D HN 0.255 nan 8.370 nan 0.000 0.516 185 M N -0.092 119.542 119.600 0.057 0.000 2.682 185 M HA -0.161 4.319 4.480 -0.000 0.000 0.196 185 M C -0.374 175.967 176.300 0.069 0.000 0.542 185 M CA 0.684 56.041 55.300 0.095 0.000 0.593 185 M CB -1.604 31.092 32.600 0.161 0.000 2.183 185 M HN 0.217 nan 8.290 nan 0.000 0.663 186 M N -0.094 119.511 119.600 0.008 0.000 2.241 186 M HA 0.213 4.692 4.480 -0.000 0.000 0.335 186 M C 0.566 176.872 176.300 0.011 0.000 1.122 186 M CA 0.056 55.348 55.300 -0.015 0.000 1.164 186 M CB 0.348 32.922 32.600 -0.044 0.000 1.459 186 M HN 0.008 nan 8.290 nan 0.000 0.461 187 D N 1.287 121.693 120.400 0.010 0.000 2.383 187 D HA 0.370 5.010 4.640 -0.000 0.000 0.252 187 D C 1.196 177.502 176.300 0.011 0.000 1.166 187 D CA 0.917 54.926 54.000 0.015 0.000 0.879 187 D CB 0.659 41.468 40.800 0.015 0.000 1.164 187 D HN 0.879 nan 8.370 nan 0.000 0.462 188 G N 2.988 111.797 108.800 0.015 0.000 2.157 188 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.248 188 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.248 188 G C 1.303 176.212 174.900 0.014 0.000 0.979 188 G CA 0.454 45.562 45.100 0.014 0.000 0.650 188 G HN 0.547 nan 8.290 nan 0.000 0.529 189 R N 0.683 121.193 120.500 0.016 0.000 2.153 189 R HA 0.188 4.528 4.340 -0.000 0.000 0.218 189 R C 2.025 178.336 176.300 0.018 0.000 1.072 189 R CA 1.711 57.819 56.100 0.014 0.000 0.990 189 R CB -0.900 29.407 30.300 0.012 0.000 0.889 189 R HN 0.533 nan 8.270 nan 0.000 0.452 190 V N 1.586 121.514 119.914 0.025 0.000 2.261 190 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 190 V C 2.710 178.815 176.094 0.018 0.000 1.047 190 V CA 2.219 64.534 62.300 0.027 0.000 1.015 190 V CB -0.758 31.083 31.823 0.031 0.000 0.642 190 V HN 0.516 nan 8.190 nan 0.000 0.446 191 S N -0.209 115.500 115.700 0.015 0.000 2.368 191 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 191 S C 2.114 176.718 174.600 0.008 0.000 1.030 191 S CA 1.736 59.942 58.200 0.011 0.000 0.999 191 S CB -0.353 62.853 63.200 0.011 0.000 0.844 191 S HN 0.603 nan 8.310 nan 0.000 0.459 192 A N 1.350 124.174 122.820 0.008 0.000 1.877 192 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 192 A C 2.156 179.739 177.584 -0.002 0.000 1.186 192 A CA 1.582 53.621 52.037 0.004 0.000 0.620 192 A CB -0.860 18.145 19.000 0.007 0.000 0.822 192 A HN 0.619 nan 8.150 nan 0.000 0.443 193 I N -1.012 119.558 120.570 -0.001 0.000 2.286 193 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 193 I C 2.658 178.773 176.117 -0.004 0.000 1.115 193 I CA 1.674 62.971 61.300 -0.006 0.000 1.392 193 I CB -0.209 37.792 38.000 0.003 0.000 1.065 193 I HN 0.299 nan 8.210 nan 0.000 0.418 194 R N 1.176 121.678 120.500 0.003 0.000 2.073 194 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 194 R C 2.130 178.429 176.300 -0.001 0.000 1.134 194 R CA 1.765 57.867 56.100 0.003 0.000 0.952 194 R CB -0.406 29.898 30.300 0.007 0.000 0.850 194 R HN 0.353 nan 8.270 nan 0.000 0.433 195 E N -0.647 119.552 120.200 -0.002 0.000 2.047 195 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 195 E C 1.819 178.413 176.600 -0.009 0.000 0.987 195 E CA 1.440 57.838 56.400 -0.004 0.000 0.799 195 E CB 0.046 29.745 29.700 -0.001 0.000 0.752 195 E HN 0.351 nan 8.360 nan 0.000 0.449 196 S N 1.032 116.723 115.700 -0.014 0.000 2.359 196 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 196 S C 2.031 176.617 174.600 -0.023 0.000 1.035 196 S CA 0.826 59.011 58.200 -0.024 0.000 1.018 196 S CB -0.277 62.899 63.200 -0.039 0.000 0.876 196 S HN 0.245 nan 8.310 nan 0.000 0.448 197 L N 1.313 122.525 121.223 -0.018 0.000 2.042 197 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 197 L C 2.107 178.970 176.870 -0.011 0.000 1.076 197 L CA 1.317 56.148 54.840 -0.014 0.000 0.749 197 L CB -0.634 41.420 42.059 -0.008 0.000 0.893 197 L HN 0.240 nan 8.230 nan 0.000 0.432 198 D N -0.604 119.791 120.400 -0.008 0.000 2.149 198 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 198 D C 2.307 178.602 176.300 -0.008 0.000 0.972 198 D CA 1.138 55.135 54.000 -0.006 0.000 0.835 198 D CB -0.081 40.717 40.800 -0.004 0.000 0.966 198 D HN 0.280 nan 8.370 nan 0.000 0.476 199 M N 0.320 119.914 119.600 -0.010 0.000 2.279 199 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 199 M C 1.271 177.563 176.300 -0.013 0.000 1.062 199 M CA 0.989 56.283 55.300 -0.011 0.000 1.099 199 M CB 0.116 32.709 32.600 -0.012 0.000 1.394 199 M HN -0.148 nan 8.290 nan 0.000 0.426 200 E N -0.326 119.865 120.200 -0.015 0.000 2.489 200 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 200 E C 1.287 177.880 176.600 -0.012 0.000 1.057 200 E CA 0.567 56.957 56.400 -0.016 0.000 0.866 200 E CB 0.171 29.858 29.700 -0.022 0.000 0.916 200 E HN 0.632 nan 8.360 nan 0.000 0.500 201 G N 0.656 109.451 108.800 -0.009 0.000 2.176 201 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.253 201 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.253 201 G C 0.676 175.573 174.900 -0.005 0.000 0.979 201 G CA 0.217 45.313 45.100 -0.006 0.000 0.641 201 G HN 0.327 nan 8.290 nan 0.000 0.530 202 C N 2.720 122.017 119.300 -0.006 0.000 2.447 202 C HA 0.490 4.949 4.460 -0.000 0.000 0.402 202 C C 2.248 177.237 174.990 -0.002 0.000 1.356 202 C CA 0.383 59.399 59.018 -0.004 0.000 1.712 202 C CB -1.658 26.079 27.740 -0.005 0.000 2.540 202 C HN 0.693 nan 8.230 nan 0.000 0.593 203 T N -3.222 111.331 114.554 -0.001 0.000 3.035 203 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 203 T C 1.136 175.837 174.700 0.002 0.000 1.109 203 T CA 1.528 63.628 62.100 0.000 0.000 1.119 203 T CB -0.129 68.739 68.868 -0.000 0.000 0.900 203 T HN 0.466 nan 8.240 nan 0.000 0.503 204 D N 1.565 121.966 120.400 0.002 0.000 2.183 204 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 204 D C 0.299 176.601 176.300 0.004 0.000 0.969 204 D CA 0.701 54.703 54.000 0.003 0.000 0.842 204 D CB -0.239 40.563 40.800 0.003 0.000 0.957 204 D HN 0.340 nan 8.370 nan 0.000 0.484 205 T N 0.486 115.042 114.554 0.003 0.000 2.834 205 T HA 0.248 4.598 4.350 -0.000 0.000 0.298 205 T C 0.104 174.807 174.700 0.006 0.000 0.966 205 T CA -0.250 61.853 62.100 0.005 0.000 1.141 205 T CB 1.332 70.202 68.868 0.004 0.000 0.905 205 T HN -0.110 nan 8.240 nan 0.000 0.535 206 S N 2.472 118.177 115.700 0.007 0.000 2.646 206 S HA 0.554 5.023 4.470 -0.000 0.000 0.276 206 S C 0.094 174.702 174.600 0.014 0.000 1.222 206 S CA -0.779 57.425 58.200 0.008 0.000 1.014 206 S CB 0.645 63.847 63.200 0.004 0.000 0.991 206 S HN 0.528 nan 8.310 nan 0.000 0.533 207 I N 2.518 123.098 120.570 0.017 0.000 2.410 207 I HA 0.253 4.422 4.170 -0.000 0.000 0.286 207 I C -1.126 175.009 176.117 0.029 0.000 1.009 207 I CA -0.714 60.604 61.300 0.029 0.000 1.111 207 I CB 1.568 39.587 38.000 0.031 0.000 1.262 207 I HN 0.318 nan 8.210 nan 0.000 0.443 208 L N 7.889 129.138 121.223 0.043 0.000 2.288 208 L HA 0.563 4.903 4.340 -0.000 0.000 0.283 208 L C 0.345 177.259 176.870 0.073 0.000 1.072 208 L CA -0.394 54.461 54.840 0.024 0.000 0.862 208 L CB 0.421 42.481 42.059 0.002 0.000 1.245 208 L HN 0.628 nan 8.230 nan 0.000 0.432 209 A N 4.593 127.445 122.820 0.055 0.000 2.454 209 A HA 0.255 4.575 4.320 -0.000 0.000 0.260 209 A C -0.790 176.856 177.584 0.104 0.000 1.106 209 A CA -0.107 51.993 52.037 0.105 0.000 0.780 209 A CB -0.382 18.658 19.000 0.066 0.000 1.044 209 A HN 0.587 nan 8.150 nan 0.000 0.498 210 Y N 3.190 123.509 120.300 0.031 0.000 2.616 210 Y HA 0.138 4.687 4.550 -0.000 0.000 0.350 210 Y C 1.606 177.516 175.900 0.017 0.000 1.119 210 Y CA 0.343 58.462 58.100 0.031 0.000 1.467 210 Y CB 0.525 38.999 38.460 0.024 0.000 1.287 210 Y HN 0.756 nan 8.280 nan 0.000 0.504 211 S N 0.746 116.505 115.700 0.099 0.000 2.356 211 S HA -0.045 4.425 4.470 -0.000 0.000 0.219 211 S C 0.454 175.072 174.600 0.030 0.000 1.036 211 S CA 0.605 58.841 58.200 0.060 0.000 0.965 211 S CB 0.094 63.318 63.200 0.039 0.000 0.864 211 S HN 0.589 nan 8.310 nan 0.000 0.471 212 C N 2.999 122.317 119.300 0.030 0.000 2.566 212 C HA 0.538 4.998 4.460 -0.000 0.000 0.300 212 C C -0.030 174.938 174.990 -0.036 0.000 1.147 212 C CA -1.266 57.735 59.018 -0.028 0.000 1.644 212 C CB -1.085 26.720 27.740 0.109 0.000 1.691 212 C HN 0.339 nan 8.230 nan 0.000 0.440 213 K N 2.008 122.341 120.400 -0.113 0.000 2.307 213 K HA 0.531 4.850 4.320 -0.000 0.000 0.263 213 K C -1.219 175.282 176.600 -0.165 0.000 0.973 213 K CA -0.283 56.001 56.287 -0.005 0.000 0.846 213 K CB 0.785 33.352 32.500 0.111 0.000 1.100 213 K HN 0.488 nan 8.250 nan 0.000 0.438 214 Y N 1.256 121.512 120.300 -0.074 0.000 2.354 214 Y HA 0.335 4.884 4.550 -0.000 0.000 0.322 214 Y C 0.666 176.577 175.900 0.019 0.000 1.253 214 Y CA -0.612 57.434 58.100 -0.089 0.000 1.272 214 Y CB 1.687 39.949 38.460 -0.331 0.000 1.255 214 Y HN 0.688 nan 8.280 nan 0.000 0.500 215 A N 2.257 125.167 122.820 0.149 0.000 3.048 215 A HA 0.271 4.591 4.320 -0.000 0.000 0.264 215 A C 0.463 178.091 177.584 0.074 0.000 1.796 215 A CA 0.033 52.125 52.037 0.092 0.000 1.445 215 A CB -0.994 18.022 19.000 0.027 0.000 1.074 215 A HN 0.529 nan 8.150 nan 0.000 0.621 216 S N 0.218 115.902 115.700 -0.026 0.000 2.669 216 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 216 S C 1.376 175.822 174.600 -0.256 0.000 1.225 216 S CA 0.125 58.214 58.200 -0.185 0.000 0.991 216 S CB 0.763 63.701 63.200 -0.438 0.000 0.987 216 S HN 1.064 nan 8.310 nan 0.000 0.552 217 S N 1.303 116.855 115.700 -0.246 0.000 2.568 217 S HA 0.289 4.759 4.470 -0.000 0.000 0.232 217 S C 0.313 174.710 174.600 -0.339 0.000 0.975 217 S CA -0.290 57.755 58.200 -0.258 0.000 0.949 217 S CB -0.418 62.623 63.200 -0.265 0.000 0.829 217 S HN 0.583 nan 8.310 nan 0.000 0.479 218 F N 1.002 120.809 119.950 -0.237 0.000 2.732 218 F HA 0.400 4.927 4.527 -0.000 0.000 0.303 218 F C 0.431 176.198 175.800 -0.054 0.000 1.110 218 F CA -0.560 57.365 58.000 -0.125 0.000 1.355 218 F CB -0.133 38.815 39.000 -0.087 0.000 1.081 218 F HN 0.263 nan 8.300 nan 0.000 0.565 219 Y N -1.020 119.380 120.300 0.167 0.000 2.468 219 Y HA 0.312 4.861 4.550 -0.000 0.000 0.268 219 Y C 2.145 178.105 175.900 0.100 0.000 1.177 219 Y CA -0.569 57.586 58.100 0.090 0.000 1.265 219 Y CB -1.033 37.419 38.460 -0.013 0.000 1.103 219 Y HN 0.053 nan 8.280 nan 0.000 0.522 220 G N 2.020 110.952 108.800 0.220 0.000 2.586 220 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 220 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 220 G C -0.501 174.499 174.900 0.166 0.000 1.216 220 G CA 0.983 46.205 45.100 0.203 0.000 0.786 220 G HN 0.273 nan 8.290 nan 0.000 0.583 221 P HA -0.047 nan 4.420 nan 0.000 0.218 221 P C 1.537 178.802 177.300 -0.058 0.000 1.149 221 P CA 0.515 63.638 63.100 0.038 0.000 0.817 221 P CB -0.112 31.615 31.700 0.046 0.000 0.785 222 F N 1.028 120.900 119.950 -0.130 0.000 2.171 222 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 222 F C 1.998 177.616 175.800 -0.303 0.000 1.090 222 F CA 1.439 59.312 58.000 -0.211 0.000 1.293 222 F CB -0.282 38.653 39.000 -0.109 0.000 1.013 222 F HN -0.267 nan 8.300 nan 0.000 0.486 223 R N 0.183 120.615 120.500 -0.114 0.000 2.148 223 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 223 R C 1.756 177.756 176.300 -0.500 0.000 1.088 223 R CA 1.224 57.060 56.100 -0.441 0.000 0.985 223 R CB -0.417 29.408 30.300 -0.792 0.000 0.880 223 R HN 0.323 nan 8.270 nan 0.000 0.451 224 D N 0.947 121.192 120.400 -0.258 0.000 2.084 224 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 224 D C 1.944 178.049 176.300 -0.325 0.000 0.985 224 D CA 1.499 55.415 54.000 -0.140 0.000 0.826 224 D CB -0.459 40.307 40.800 -0.057 0.000 0.978 224 D HN 0.155 nan 8.370 nan 0.000 0.456 225 A N 0.923 123.425 122.820 -0.530 0.000 1.909 225 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 225 A C 2.004 179.189 177.584 -0.664 0.000 1.223 225 A CA 1.622 53.164 52.037 -0.824 0.000 0.658 225 A CB -0.781 17.251 19.000 -1.614 0.000 0.831 225 A HN 0.215 nan 8.150 nan 0.000 0.462 226 L N -0.806 120.022 121.223 -0.658 0.000 2.591 226 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 226 L C 0.473 177.178 176.870 -0.275 0.000 1.133 226 L CA 0.877 55.449 54.840 -0.447 0.000 0.880 226 L CB -0.729 41.032 42.059 -0.496 0.000 1.033 226 L HN 0.565 nan 8.230 nan 0.000 0.450 227 D N 0.035 120.291 120.400 -0.240 0.000 2.697 227 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 227 D C 0.606 176.839 176.300 -0.111 0.000 1.167 227 D CA 0.899 54.826 54.000 -0.121 0.000 0.656 227 D CB -0.743 40.010 40.800 -0.078 0.000 1.025 227 D HN 0.418 nan 8.370 nan 0.000 0.419 228 S N -0.439 115.147 115.700 -0.190 0.000 2.711 228 S HA 0.133 4.603 4.470 -0.000 0.000 0.247 228 S C 0.379 174.887 174.600 -0.153 0.000 1.079 228 S CA -0.794 57.318 58.200 -0.147 0.000 1.050 228 S CB 0.165 63.280 63.200 -0.142 0.000 0.885 228 S HN 0.314 nan 8.310 nan 0.000 0.498 229 H N 1.489 120.532 119.070 -0.044 0.000 2.771 229 H HA 0.241 4.797 4.556 -0.000 0.000 0.364 229 H C 0.298 175.593 175.328 -0.055 0.000 1.133 229 H CA 0.163 56.188 56.048 -0.039 0.000 1.423 229 H CB 0.463 30.207 29.762 -0.030 0.000 1.425 229 H HN 0.339 nan 8.280 nan 0.000 0.606 230 M N 2.003 121.633 119.600 0.051 0.000 2.239 230 M HA 0.002 4.482 4.480 -0.000 0.000 0.348 230 M C 0.414 176.737 176.300 0.038 0.000 1.239 230 M CA -0.010 55.261 55.300 -0.049 0.000 1.114 230 M CB 0.312 32.848 32.600 -0.107 0.000 1.641 230 M HN 0.326 nan 8.290 nan 0.000 0.453 231 V N 1.123 121.074 119.914 0.062 0.000 2.924 231 V HA 0.622 4.741 4.120 -0.000 0.000 0.305 231 V C 1.124 177.265 176.094 0.079 0.000 1.073 231 V CA -0.391 61.953 62.300 0.074 0.000 1.098 231 V CB 0.127 32.001 31.823 0.084 0.000 1.000 231 V HN 1.177 nan 8.190 nan 0.000 0.484 232 G N 1.595 110.428 108.800 0.055 0.000 2.341 232 G HA2 0.098 4.057 3.960 -0.000 0.000 0.292 232 G HA3 0.098 4.057 3.960 -0.000 0.000 0.292 232 G C 1.282 176.213 174.900 0.052 0.000 1.021 232 G CA 0.797 45.927 45.100 0.049 0.000 0.905 232 G HN 2.847 nan 8.290 nan 0.000 0.508 233 G N -1.883 106.944 108.800 0.046 0.000 2.168 233 G HA2 0.018 3.978 3.960 -0.000 0.000 0.263 233 G HA3 0.018 3.978 3.960 -0.000 0.000 0.263 233 G C 0.846 175.784 174.900 0.064 0.000 0.977 233 G CA 1.475 46.600 45.100 0.042 0.000 0.659 233 G HN 2.513 nan 8.290 nan 0.000 0.533 234 T N -0.852 113.764 114.554 0.103 0.000 2.904 234 T HA 0.570 4.920 4.350 -0.000 0.000 0.290 234 T C 0.107 174.895 174.700 0.147 0.000 1.018 234 T CA 0.323 62.517 62.100 0.157 0.000 1.075 234 T CB 2.001 71.037 68.868 0.282 0.000 0.986 234 T HN 0.647 nan 8.240 nan 0.000 0.523 235 D N 0.065 120.555 120.400 0.150 0.000 2.621 235 D HA 0.384 5.024 4.640 -0.000 0.000 0.255 235 D C -0.174 176.200 176.300 0.123 0.000 1.122 235 D CA -1.170 52.886 54.000 0.093 0.000 1.096 235 D CB 1.120 41.944 40.800 0.039 0.000 1.282 235 D HN 0.564 nan 8.370 nan 0.000 0.619 236 K N -0.716 119.639 120.400 -0.074 0.000 2.699 236 K HA 0.213 4.533 4.320 -0.000 0.000 0.210 236 K C 0.444 176.767 176.600 -0.462 0.000 1.076 236 K CA -0.251 55.763 56.287 -0.455 0.000 1.109 236 K CB 0.501 32.597 32.500 -0.674 0.000 0.862 236 K HN 0.246 nan 8.250 nan 0.000 0.470 237 K N 0.509 120.812 120.400 -0.162 0.000 2.486 237 K HA -0.045 4.274 4.320 -0.000 0.000 0.194 237 K C 1.591 178.167 176.600 -0.040 0.000 1.033 237 K CA 1.105 57.341 56.287 -0.085 0.000 1.004 237 K CB 0.196 32.686 32.500 -0.017 0.000 0.798 237 K HN 0.193 nan 8.250 nan 0.000 0.495 238 T N -1.934 112.618 114.554 -0.005 0.000 3.129 238 T HA -0.016 4.334 4.350 -0.000 0.000 0.251 238 T C 1.198 176.026 174.700 0.213 0.000 1.117 238 T CA 0.188 62.349 62.100 0.101 0.000 1.034 238 T CB -0.181 68.774 68.868 0.146 0.000 0.968 238 T HN 0.384 nan 8.240 nan 0.000 0.526 239 Y N -0.953 119.367 120.300 0.033 0.000 2.728 239 Y HA 0.496 5.046 4.550 -0.000 0.000 0.267 239 Y C 0.661 176.563 175.900 0.004 0.000 1.169 239 Y CA -1.140 56.972 58.100 0.019 0.000 1.168 239 Y CB 0.077 38.551 38.460 0.025 0.000 1.370 239 Y HN 0.079 nan 8.280 nan 0.000 0.482 240 Q N 1.956 121.662 119.800 -0.157 0.000 2.354 240 Q HA 0.401 4.741 4.340 -0.000 0.000 0.244 240 Q C -0.633 175.312 176.000 -0.090 0.000 0.969 240 Q CA -0.361 55.382 55.803 -0.101 0.000 0.885 240 Q CB 1.499 30.166 28.738 -0.117 0.000 1.241 240 Q HN 0.294 nan 8.270 nan 0.000 0.461 241 M N 1.243 120.746 119.600 -0.162 0.000 2.241 241 M HA 0.050 4.530 4.480 -0.000 0.000 0.335 241 M C 0.012 176.329 176.300 0.029 0.000 1.122 241 M CA -0.316 54.874 55.300 -0.184 0.000 1.164 241 M CB 0.455 32.717 32.600 -0.563 0.000 1.459 241 M HN 0.488 nan 8.290 nan 0.000 0.461 242 D N 2.811 123.274 120.400 0.104 0.000 2.358 242 D HA 0.124 4.763 4.640 -0.000 0.000 0.258 242 D C -1.868 174.668 176.300 0.394 0.000 1.223 242 D CA -1.843 52.273 54.000 0.194 0.000 0.886 242 D CB 1.056 41.931 40.800 0.126 0.000 1.120 242 D HN 0.192 nan 8.370 nan 0.000 0.482 243 P HA -0.063 nan 4.420 nan 0.000 0.226 243 P C 0.820 178.237 177.300 0.195 0.000 1.146 243 P CA 0.661 63.986 63.100 0.374 0.000 0.773 243 P CB 0.247 32.111 31.700 0.274 0.000 0.772 244 S N -1.646 114.157 115.700 0.171 0.000 2.515 244 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 244 S C 0.789 175.466 174.600 0.127 0.000 0.987 244 S CA 0.546 58.811 58.200 0.108 0.000 0.936 244 S CB -0.600 62.650 63.200 0.084 0.000 0.766 244 S HN 0.230 nan 8.310 nan 0.000 0.528 245 N N 0.802 119.630 118.700 0.214 0.000 2.372 245 N HA 0.352 5.092 4.740 -0.000 0.000 0.291 245 N C 0.511 176.176 175.510 0.257 0.000 1.024 245 N CA -0.203 52.969 53.050 0.203 0.000 0.873 245 N CB 1.953 40.553 38.487 0.188 0.000 1.206 245 N HN 0.161 nan 8.380 nan 0.000 0.486 246 S N 1.890 117.692 115.700 0.170 0.000 2.691 246 S HA 0.048 4.517 4.470 -0.000 0.000 0.241 246 S C 1.649 176.330 174.600 0.135 0.000 1.077 246 S CA -0.217 58.085 58.200 0.171 0.000 0.900 246 S CB 0.130 63.396 63.200 0.110 0.000 0.805 246 S HN 0.546 nan 8.310 nan 0.000 0.529 247 R N 1.746 122.304 120.500 0.097 0.000 2.119 247 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 247 R C 2.274 178.618 176.300 0.073 0.000 1.146 247 R CA 1.991 58.135 56.100 0.074 0.000 0.962 247 R CB -0.503 29.832 30.300 0.058 0.000 0.863 247 R HN 0.690 nan 8.270 nan 0.000 0.442 248 E N -0.375 119.873 120.200 0.079 0.000 2.160 248 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 248 E C 1.721 178.353 176.600 0.053 0.000 0.991 248 E CA 1.145 57.581 56.400 0.060 0.000 0.810 248 E CB -0.112 29.622 29.700 0.057 0.000 0.742 248 E HN 0.542 nan 8.360 nan 0.000 0.466 249 A N 1.080 123.952 122.820 0.087 0.000 1.933 249 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 249 A C 1.860 179.485 177.584 0.067 0.000 1.175 249 A CA 1.635 53.723 52.037 0.085 0.000 0.628 249 A CB -0.427 18.678 19.000 0.174 0.000 0.814 249 A HN 0.343 nan 8.150 nan 0.000 0.444 250 E N -0.760 119.480 120.200 0.066 0.000 2.072 250 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 250 E C 2.290 178.914 176.600 0.039 0.000 0.985 250 E CA 0.886 57.317 56.400 0.051 0.000 0.801 250 E CB -0.189 29.540 29.700 0.048 0.000 0.750 250 E HN 0.564 nan 8.360 nan 0.000 0.452 251 R N 0.949 121.471 120.500 0.037 0.000 2.094 251 R HA -0.192 4.147 4.340 -0.000 0.000 0.239 251 R C 2.212 178.527 176.300 0.026 0.000 1.137 251 R CA 1.573 57.690 56.100 0.029 0.000 0.943 251 R CB 0.025 30.341 30.300 0.028 0.000 0.850 251 R HN 0.142 nan 8.270 nan 0.000 0.433 252 E N -0.184 120.030 120.200 0.023 0.000 2.047 252 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 252 E C 1.926 178.541 176.600 0.026 0.000 0.987 252 E CA 1.216 57.628 56.400 0.020 0.000 0.799 252 E CB -0.223 29.481 29.700 0.007 0.000 0.752 252 E HN 0.421 nan 8.360 nan 0.000 0.449 253 A N 1.514 124.353 122.820 0.032 0.000 1.877 253 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 253 A C 2.391 179.991 177.584 0.028 0.000 1.186 253 A CA 2.636 54.693 52.037 0.033 0.000 0.620 253 A CB -0.925 18.099 19.000 0.040 0.000 0.822 253 A HN 0.373 nan 8.150 nan 0.000 0.443 254 E N -0.357 119.860 120.200 0.027 0.000 2.077 254 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 254 E C 2.263 178.875 176.600 0.021 0.000 0.989 254 E CA 2.058 58.472 56.400 0.023 0.000 0.800 254 E CB -1.123 28.591 29.700 0.023 0.000 0.746 254 E HN 1.012 nan 8.360 nan 0.000 0.452 255 A N 1.193 124.027 122.820 0.022 0.000 1.930 255 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 255 A C 2.079 179.676 177.584 0.021 0.000 1.175 255 A CA 1.768 53.817 52.037 0.020 0.000 0.627 255 A CB -0.201 18.811 19.000 0.020 0.000 0.815 255 A HN 0.428 nan 8.150 nan 0.000 0.443 256 D N 0.078 120.493 120.400 0.024 0.000 2.149 256 D HA 0.017 4.656 4.640 -0.000 0.000 0.201 256 D C 2.234 178.547 176.300 0.021 0.000 0.972 256 D CA 1.371 55.386 54.000 0.025 0.000 0.835 256 D CB -0.417 40.402 40.800 0.031 0.000 0.966 256 D HN 0.397 nan 8.370 nan 0.000 0.476 257 A N 0.904 123.736 122.820 0.019 0.000 1.902 257 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 257 A C 2.274 179.866 177.584 0.014 0.000 1.181 257 A CA 2.342 54.388 52.037 0.016 0.000 0.623 257 A CB -0.645 18.365 19.000 0.016 0.000 0.818 257 A HN 0.317 nan 8.150 nan 0.000 0.443 258 S N -0.696 115.013 115.700 0.015 0.000 2.522 258 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 258 S C 1.344 175.952 174.600 0.013 0.000 0.986 258 S CA 1.062 59.270 58.200 0.013 0.000 0.929 258 S CB -0.265 62.943 63.200 0.013 0.000 0.769 258 S HN 0.641 nan 8.310 nan 0.000 0.529 259 E N 0.468 120.677 120.200 0.014 0.000 2.478 259 E HA 0.247 4.597 4.350 -0.000 0.000 0.194 259 E C 1.117 177.725 176.600 0.013 0.000 1.045 259 E CA 0.312 56.721 56.400 0.014 0.000 0.868 259 E CB 0.096 29.805 29.700 0.017 0.000 0.885 259 E HN 0.746 nan 8.360 nan 0.000 0.505 260 G N 0.809 109.617 108.800 0.013 0.000 2.175 260 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.182 260 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.182 260 G C 0.314 175.221 174.900 0.012 0.000 1.003 260 G CA -0.188 44.919 45.100 0.011 0.000 0.666 260 G HN 0.394 nan 8.290 nan 0.000 0.506 261 A N 0.142 122.971 122.820 0.015 0.000 2.466 261 A HA 0.536 4.856 4.320 -0.000 0.000 0.238 261 A C 1.158 178.748 177.584 0.010 0.000 1.074 261 A CA 0.955 53.002 52.037 0.016 0.000 0.774 261 A CB 0.331 19.343 19.000 0.021 0.000 1.015 261 A HN 0.192 nan 8.150 nan 0.000 0.498 262 D N 0.223 120.628 120.400 0.008 0.000 2.277 262 D HA 0.146 4.786 4.640 -0.000 0.000 0.209 262 D C 0.226 176.523 176.300 -0.004 0.000 0.970 262 D CA 1.226 55.227 54.000 0.002 0.000 0.874 262 D CB 0.161 40.961 40.800 0.001 0.000 0.982 262 D HN 0.596 nan 8.370 nan 0.000 0.504 263 M N 0.465 120.060 119.600 -0.008 0.000 2.520 263 M HA 0.370 4.850 4.480 -0.000 0.000 0.283 263 M C -1.418 174.868 176.300 -0.024 0.000 1.237 263 M CA -0.593 54.695 55.300 -0.020 0.000 0.885 263 M CB 3.313 35.891 32.600 -0.037 0.000 1.727 263 M HN -0.304 nan 8.290 nan 0.000 0.468 264 L N 2.061 123.267 121.223 -0.029 0.000 2.329 264 L HA 0.706 5.046 4.340 -0.000 0.000 0.279 264 L C -0.773 176.055 176.870 -0.070 0.000 1.014 264 L CA -0.701 54.120 54.840 -0.030 0.000 0.814 264 L CB 1.926 43.984 42.059 -0.001 0.000 1.257 264 L HN 0.676 nan 8.230 nan 0.000 0.424 265 M N 3.300 122.827 119.600 -0.122 0.000 2.436 265 M HA 0.571 5.051 4.480 -0.000 0.000 0.331 265 M C -1.357 174.898 176.300 -0.074 0.000 1.135 265 M CA -0.290 54.891 55.300 -0.198 0.000 0.987 265 M CB 1.821 34.077 32.600 -0.573 0.000 1.687 265 M HN 0.235 nan 8.290 nan 0.000 0.445 266 V N 4.968 124.883 119.914 0.001 0.000 2.417 266 V HA 0.660 4.780 4.120 -0.000 0.000 0.291 266 V C -0.665 175.515 176.094 0.142 0.000 1.024 266 V CA -0.714 61.649 62.300 0.105 0.000 0.861 266 V CB 1.573 33.492 31.823 0.159 0.000 0.985 266 V HN 0.861 nan 8.190 nan 0.000 0.436 267 K N 6.000 126.497 120.400 0.162 0.000 2.550 267 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 267 K C -3.007 173.644 176.600 0.085 0.000 0.943 267 K CA -1.539 54.859 56.287 0.186 0.000 0.806 267 K CB 3.249 35.884 32.500 0.226 0.000 1.289 267 K HN 0.319 nan 8.250 nan 0.000 0.435 268 P HA 0.119 nan 4.420 nan 0.000 0.296 268 P C -0.080 177.414 177.300 0.323 0.000 1.295 268 P CA -0.126 63.088 63.100 0.190 0.000 0.754 268 P CB 0.553 32.353 31.700 0.167 0.000 1.311 269 G N -0.987 108.069 108.800 0.426 0.000 2.543 269 G HA2 0.033 3.993 3.960 -0.000 0.000 0.221 269 G HA3 0.033 3.993 3.960 -0.000 0.000 0.221 269 G C 1.315 176.442 174.900 0.378 0.000 1.902 269 G CA -0.112 45.367 45.100 0.633 0.000 0.838 269 G HN 0.327 nan 8.290 nan 0.000 0.650 270 L N 1.383 122.687 121.223 0.134 0.000 2.081 270 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 270 L C -0.440 176.349 176.870 -0.136 0.000 1.080 270 L CA 1.118 55.839 54.840 -0.199 0.000 0.754 270 L CB -1.014 40.917 42.059 -0.213 0.000 0.893 270 L HN 0.255 nan 8.230 nan 0.000 0.433 271 P HA -0.060 nan 4.420 nan 0.000 0.253 271 P C -0.122 176.792 177.300 -0.644 0.000 1.260 271 P CA 1.006 63.910 63.100 -0.326 0.000 0.800 271 P CB -0.000 31.493 31.700 -0.345 0.000 1.162 272 Y N -2.315 117.935 120.300 -0.083 0.000 2.779 272 Y HA 0.257 4.807 4.550 -0.000 0.000 0.251 272 Y C 1.672 177.562 175.900 -0.016 0.000 1.145 272 Y CA -0.270 57.779 58.100 -0.085 0.000 1.201 272 Y CB -0.256 38.153 38.460 -0.084 0.000 1.281 272 Y HN -0.222 nan 8.280 nan 0.000 0.563 273 L N 0.798 122.043 121.223 0.038 0.000 2.129 273 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 273 L C 2.129 179.014 176.870 0.025 0.000 1.087 273 L CA 1.891 56.744 54.840 0.021 0.000 0.757 273 L CB -0.304 41.706 42.059 -0.083 0.000 0.896 273 L HN 0.439 nan 8.230 nan 0.000 0.434 274 D N -0.184 120.215 120.400 -0.003 0.000 2.144 274 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 274 D C 2.027 178.360 176.300 0.055 0.000 0.984 274 D CA 1.269 55.274 54.000 0.009 0.000 0.834 274 D CB -0.568 40.220 40.800 -0.019 0.000 0.955 274 D HN 0.243 nan 8.370 nan 0.000 0.465 275 V N 0.823 120.796 119.914 0.099 0.000 2.379 275 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 275 V C 2.646 178.823 176.094 0.139 0.000 1.044 275 V CA 1.015 63.407 62.300 0.153 0.000 1.036 275 V CB -0.667 31.311 31.823 0.258 0.000 0.664 275 V HN 0.124 nan 8.190 nan 0.000 0.453 276 L N 1.378 122.688 121.223 0.145 0.000 2.013 276 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 276 L C 2.438 179.360 176.870 0.087 0.000 1.073 276 L CA 2.645 57.560 54.840 0.125 0.000 0.753 276 L CB -1.030 41.120 42.059 0.152 0.000 0.890 276 L HN 0.238 nan 8.230 nan 0.000 0.432 277 A N -1.023 121.838 122.820 0.069 0.000 1.898 277 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 277 A C 2.348 179.959 177.584 0.045 0.000 1.181 277 A CA 1.868 53.933 52.037 0.047 0.000 0.620 277 A CB -0.598 18.420 19.000 0.030 0.000 0.819 277 A HN 0.433 nan 8.150 nan 0.000 0.442 278 K N 0.002 120.434 120.400 0.054 0.000 2.026 278 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 278 K C 1.593 178.225 176.600 0.052 0.000 1.048 278 K CA 1.458 57.776 56.287 0.052 0.000 0.929 278 K CB -0.385 32.152 32.500 0.062 0.000 0.713 278 K HN 0.357 nan 8.250 nan 0.000 0.439 279 I N 1.004 121.612 120.570 0.064 0.000 2.252 279 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 279 I C 2.238 178.380 176.117 0.043 0.000 1.102 279 I CA 1.052 62.386 61.300 0.056 0.000 1.385 279 I CB -1.247 36.792 38.000 0.066 0.000 1.064 279 I HN 0.202 nan 8.210 nan 0.000 0.414 280 R N 1.882 122.408 120.500 0.043 0.000 2.103 280 R HA -0.227 4.112 4.340 -0.000 0.000 0.242 280 R C 2.130 178.446 176.300 0.026 0.000 1.142 280 R CA 2.120 58.240 56.100 0.033 0.000 0.960 280 R CB -0.924 29.397 30.300 0.035 0.000 0.858 280 R HN 0.514 nan 8.270 nan 0.000 0.439 281 E N 0.025 120.242 120.200 0.027 0.000 2.085 281 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 281 E C 1.264 177.877 176.600 0.021 0.000 0.994 281 E CA 1.457 57.870 56.400 0.022 0.000 0.801 281 E CB 0.075 29.789 29.700 0.022 0.000 0.743 281 E HN 0.373 nan 8.360 nan 0.000 0.453 282 K N 0.129 120.544 120.400 0.025 0.000 2.242 282 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 282 K C 1.160 177.773 176.600 0.021 0.000 1.050 282 K CA 0.038 56.339 56.287 0.024 0.000 0.981 282 K CB 0.340 32.857 32.500 0.028 0.000 0.795 282 K HN -0.083 nan 8.250 nan 0.000 0.477 283 S N 0.962 116.676 115.700 0.023 0.000 2.592 283 S HA 0.113 4.583 4.470 -0.000 0.000 0.271 283 S C 0.693 175.302 174.600 0.015 0.000 1.326 283 S CA -0.293 57.919 58.200 0.019 0.000 1.024 283 S CB 0.661 63.873 63.200 0.021 0.000 0.921 283 S HN -0.001 nan 8.310 nan 0.000 0.527 284 K N 2.691 123.098 120.400 0.012 0.000 2.399 284 K HA 0.337 4.657 4.320 -0.000 0.000 0.204 284 K C -0.209 176.396 176.600 0.007 0.000 1.023 284 K CA 0.091 56.384 56.287 0.010 0.000 1.127 284 K CB -0.179 32.327 32.500 0.009 0.000 0.856 284 K HN 0.508 nan 8.250 nan 0.000 0.514 285 L N 1.458 122.685 121.223 0.007 0.000 2.358 285 L HA 0.394 4.734 4.340 -0.000 0.000 0.268 285 L C -2.174 174.696 176.870 0.000 0.000 1.032 285 L CA -2.270 52.572 54.840 0.003 0.000 0.805 285 L CB 0.720 42.781 42.059 0.004 0.000 1.253 285 L HN -0.220 nan 8.230 nan 0.000 0.452 286 P HA 0.163 nan 4.420 nan 0.000 0.271 286 P C -0.865 176.425 177.300 -0.016 0.000 1.218 286 P CA -0.011 63.082 63.100 -0.012 0.000 0.780 286 P CB 0.514 32.203 31.700 -0.019 0.000 0.901 287 M N 1.776 121.367 119.600 -0.015 0.000 2.436 287 M HA 0.441 4.921 4.480 -0.000 0.000 0.331 287 M C -0.663 175.613 176.300 -0.039 0.000 1.135 287 M CA -0.798 54.492 55.300 -0.016 0.000 0.987 287 M CB 1.709 34.314 32.600 0.010 0.000 1.687 287 M HN 0.002 nan 8.290 nan 0.000 0.445 288 V N 1.323 121.200 119.914 -0.062 0.000 2.735 288 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 288 V C -0.342 175.698 176.094 -0.089 0.000 1.061 288 V CA -1.023 61.214 62.300 -0.104 0.000 0.913 288 V CB 1.856 33.589 31.823 -0.150 0.000 1.005 288 V HN 0.987 nan 8.190 nan 0.000 0.428 289 A N 2.808 125.549 122.820 -0.131 0.000 2.355 289 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 289 A C -1.744 175.736 177.584 -0.173 0.000 1.117 289 A CA -0.532 51.448 52.037 -0.094 0.000 0.785 289 A CB 1.305 20.246 19.000 -0.097 0.000 1.254 289 A HN 0.807 nan 8.150 nan 0.000 0.453 290 Y N 1.441 121.681 120.300 -0.100 0.000 2.345 290 Y HA 0.273 4.823 4.550 -0.000 0.000 0.331 290 Y C 0.159 176.127 175.900 0.114 0.000 0.959 290 Y CA -0.547 57.530 58.100 -0.039 0.000 1.204 290 Y CB 0.809 39.298 38.460 0.049 0.000 1.135 290 Y HN 0.791 nan 8.280 nan 0.000 0.477 291 H N 6.632 125.808 119.070 0.177 0.000 3.157 291 H HA 0.390 4.946 4.556 -0.000 0.000 0.260 291 H C -0.121 175.547 175.328 0.566 0.000 1.232 291 H CA -0.472 55.792 56.048 0.360 0.000 1.488 291 H CB 0.157 30.066 29.762 0.245 0.000 1.548 291 H HN 0.590 nan 8.280 nan 0.000 0.487 292 V N 2.450 122.671 119.914 0.512 0.000 3.264 292 V HA 0.032 4.152 4.120 -0.000 0.000 0.304 292 V C 1.571 177.951 176.094 0.478 0.000 1.086 292 V CA 0.185 62.791 62.300 0.511 0.000 1.090 292 V CB 1.289 33.323 31.823 0.351 0.000 1.112 292 V HN 0.850 nan 8.190 nan 0.000 0.472 293 S N 1.769 117.776 115.700 0.513 0.000 2.381 293 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 293 S C 1.890 176.654 174.600 0.274 0.000 1.052 293 S CA 1.799 60.158 58.200 0.266 0.000 1.068 293 S CB -1.600 61.722 63.200 0.205 0.000 0.918 293 S HN 1.641 nan 8.310 nan 0.000 0.448 294 G N 1.174 110.163 108.800 0.314 0.000 2.422 294 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 294 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 294 G C 1.387 176.485 174.900 0.329 0.000 1.140 294 G CA 0.693 46.000 45.100 0.346 0.000 0.775 294 G HN 0.694 nan 8.290 nan 0.000 0.545 295 E N -0.877 119.461 120.200 0.230 0.000 2.158 295 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 295 E C 1.978 178.658 176.600 0.133 0.000 0.982 295 E CA 0.506 56.975 56.400 0.115 0.000 0.823 295 E CB -0.159 29.562 29.700 0.035 0.000 0.766 295 E HN 0.592 nan 8.360 nan 0.000 0.468 296 Y N 1.408 121.705 120.300 -0.004 0.000 2.220 296 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 296 Y C 2.269 178.244 175.900 0.125 0.000 1.129 296 Y CA 1.330 59.474 58.100 0.074 0.000 1.161 296 Y CB -0.279 38.214 38.460 0.056 0.000 0.997 296 Y HN -0.028 nan 8.280 nan 0.000 0.522 297 A N 0.628 123.544 122.820 0.161 0.000 1.940 297 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 297 A C 2.299 179.908 177.584 0.042 0.000 1.176 297 A CA 2.077 54.146 52.037 0.053 0.000 0.631 297 A CB -0.856 18.215 19.000 0.119 0.000 0.814 297 A HN 0.621 nan 8.150 nan 0.000 0.446 298 M N -1.114 118.555 119.600 0.116 0.000 2.149 298 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 298 M C 2.161 178.522 176.300 0.101 0.000 1.064 298 M CA 1.359 56.735 55.300 0.126 0.000 1.102 298 M CB -0.343 32.362 32.600 0.176 0.000 1.369 298 M HN 0.447 nan 8.290 nan 0.000 0.408 299 L N -0.393 120.893 121.223 0.105 0.000 2.023 299 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 299 L C 2.631 179.538 176.870 0.062 0.000 1.073 299 L CA 1.103 56.015 54.840 0.120 0.000 0.745 299 L CB -0.367 41.837 42.059 0.243 0.000 0.900 299 L HN 0.131 nan 8.230 nan 0.000 0.435 300 K N -0.088 120.293 120.400 -0.033 0.000 2.074 300 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 300 K C 2.037 178.613 176.600 -0.041 0.000 1.048 300 K CA 1.641 57.881 56.287 -0.077 0.000 0.926 300 K CB -0.456 31.877 32.500 -0.279 0.000 0.713 300 K HN 0.349 nan 8.250 nan 0.000 0.444 301 A N 1.014 123.817 122.820 -0.029 0.000 1.898 301 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 301 A C 2.370 179.926 177.584 -0.046 0.000 1.181 301 A CA 1.960 53.983 52.037 -0.023 0.000 0.620 301 A CB -0.481 18.528 19.000 0.015 0.000 0.819 301 A HN 0.319 nan 8.150 nan 0.000 0.442 302 A N -0.161 122.666 122.820 0.012 0.000 1.897 302 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 302 A C 2.496 180.035 177.584 -0.074 0.000 1.181 302 A CA 1.833 53.886 52.037 0.027 0.000 0.620 302 A CB -0.989 18.105 19.000 0.157 0.000 0.821 302 A HN 0.997 nan 8.150 nan 0.000 0.443 303 A N 0.078 122.884 122.820 -0.023 0.000 1.883 303 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 303 A C 1.905 179.445 177.584 -0.073 0.000 1.186 303 A CA 1.757 53.779 52.037 -0.025 0.000 0.624 303 A CB -0.599 18.421 19.000 0.033 0.000 0.822 303 A HN 0.637 nan 8.150 nan 0.000 0.444 304 E N -0.447 119.702 120.200 -0.085 0.000 2.110 304 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 304 E C 1.715 178.220 176.600 -0.157 0.000 0.988 304 E CA 1.318 57.665 56.400 -0.088 0.000 0.804 304 E CB -0.117 29.542 29.700 -0.068 0.000 0.745 304 E HN 0.562 nan 8.360 nan 0.000 0.458 305 K N -0.781 119.438 120.400 -0.302 0.000 2.487 305 K HA 0.050 4.369 4.320 -0.000 0.000 0.192 305 K C 0.966 177.282 176.600 -0.473 0.000 1.027 305 K CA 0.460 56.452 56.287 -0.492 0.000 1.054 305 K CB 0.628 32.564 32.500 -0.939 0.000 0.824 305 K HN 0.250 nan 8.250 nan 0.000 0.510 306 G N 0.426 109.059 108.800 -0.279 0.000 2.179 306 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 306 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 306 G C 0.518 175.429 174.900 0.018 0.000 0.977 306 G CA 0.349 45.386 45.100 -0.106 0.000 0.641 306 G HN 0.216 nan 8.290 nan 0.000 0.533 307 Y N 0.337 120.635 120.300 -0.002 0.000 2.200 307 Y HA 0.238 4.787 4.550 -0.000 0.000 0.290 307 Y C 2.086 177.978 175.900 -0.014 0.000 1.137 307 Y CA 0.736 58.833 58.100 -0.006 0.000 1.163 307 Y CB -0.377 38.082 38.460 -0.001 0.000 0.988 307 Y HN 0.677 nan 8.280 nan 0.000 0.518 308 I N -3.604 117.044 120.570 0.131 0.000 2.846 308 I HA 0.546 4.716 4.170 -0.000 0.000 0.307 308 I C 0.032 176.149 176.117 -0.000 0.000 1.053 308 I CA -1.398 59.931 61.300 0.049 0.000 1.050 308 I CB 2.068 40.092 38.000 0.040 0.000 1.239 308 I HN -0.270 nan 8.210 nan 0.000 0.439 309 S N 2.066 117.743 115.700 -0.038 0.000 2.474 309 S HA 0.138 4.607 4.470 -0.000 0.000 0.276 309 S C 0.849 175.386 174.600 -0.106 0.000 1.227 309 S CA -0.223 57.931 58.200 -0.077 0.000 1.050 309 S CB 0.608 63.741 63.200 -0.110 0.000 0.939 309 S HN 0.890 nan 8.310 nan 0.000 0.490 310 E N 4.135 124.286 120.200 -0.083 0.000 2.051 310 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 310 E C 1.846 178.311 176.600 -0.225 0.000 0.991 310 E CA 1.273 57.633 56.400 -0.065 0.000 0.799 310 E CB -0.076 29.673 29.700 0.081 0.000 0.748 310 E HN 0.824 nan 8.360 nan 0.000 0.449 311 K N 0.235 120.374 120.400 -0.436 0.000 2.025 311 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 311 K C 1.696 177.904 176.600 -0.653 0.000 1.049 311 K CA 1.776 57.480 56.287 -0.972 0.000 0.933 311 K CB -0.004 31.772 32.500 -1.207 0.000 0.714 311 K HN 0.061 nan 8.250 nan 0.000 0.438 312 D N 0.295 120.424 120.400 -0.451 0.000 2.097 312 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 312 D C 2.029 178.175 176.300 -0.256 0.000 0.989 312 D CA 2.091 55.883 54.000 -0.347 0.000 0.827 312 D CB -0.547 40.101 40.800 -0.254 0.000 0.966 312 D HN 0.507 nan 8.370 nan 0.000 0.456 313 T N -0.962 113.470 114.554 -0.203 0.000 2.737 313 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 313 T C 2.261 176.875 174.700 -0.143 0.000 1.038 313 T CA 1.112 63.128 62.100 -0.140 0.000 1.144 313 T CB -0.833 67.984 68.868 -0.085 0.000 0.866 313 T HN -0.032 nan 8.240 nan 0.000 0.434 314 V N 1.567 121.365 119.914 -0.192 0.000 2.332 314 V HA -0.104 4.015 4.120 -0.000 0.000 0.248 314 V C 2.732 178.768 176.094 -0.098 0.000 1.055 314 V CA 1.351 63.541 62.300 -0.183 0.000 1.038 314 V CB -0.831 30.811 31.823 -0.302 0.000 0.651 314 V HN 0.337 nan 8.190 nan 0.000 0.450 315 L N -0.266 120.872 121.223 -0.141 0.000 2.093 315 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 315 L C 2.411 179.228 176.870 -0.089 0.000 1.085 315 L CA 1.763 56.542 54.840 -0.101 0.000 0.755 315 L CB -1.175 40.750 42.059 -0.223 0.000 0.904 315 L HN 0.466 nan 8.230 nan 0.000 0.435 316 E N -0.506 119.621 120.200 -0.122 0.000 2.077 316 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 316 E C 2.219 178.765 176.600 -0.090 0.000 0.989 316 E CA 1.203 57.543 56.400 -0.101 0.000 0.800 316 E CB 0.167 29.801 29.700 -0.110 0.000 0.746 316 E HN 0.239 nan 8.360 nan 0.000 0.452 317 V N 1.298 121.155 119.914 -0.094 0.000 2.332 317 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 317 V C 2.406 178.480 176.094 -0.034 0.000 1.055 317 V CA 1.566 63.792 62.300 -0.122 0.000 1.038 317 V CB -0.419 31.330 31.823 -0.123 0.000 0.651 317 V HN 0.350 nan 8.190 nan 0.000 0.450 318 L N -0.278 120.971 121.223 0.044 0.000 2.141 318 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 318 L C 2.546 179.480 176.870 0.107 0.000 1.094 318 L CA 1.427 56.351 54.840 0.140 0.000 0.763 318 L CB -0.549 41.561 42.059 0.085 0.000 0.908 318 L HN 0.279 nan 8.230 nan 0.000 0.437 319 K N 0.140 120.561 120.400 0.034 0.000 2.097 319 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 319 K C 2.171 178.772 176.600 0.002 0.000 1.050 319 K CA 1.440 57.738 56.287 0.017 0.000 0.938 319 K CB -0.192 32.303 32.500 -0.008 0.000 0.718 319 K HN 0.013 nan 8.250 nan 0.000 0.442 320 S N 0.023 115.694 115.700 -0.048 0.000 2.356 320 S HA -0.058 4.411 4.470 -0.000 0.000 0.223 320 S C 1.595 176.142 174.600 -0.088 0.000 1.032 320 S CA 1.242 59.377 58.200 -0.109 0.000 1.005 320 S CB -0.444 62.630 63.200 -0.211 0.000 0.867 320 S HN 0.280 nan 8.310 nan 0.000 0.449 321 F N 1.492 121.414 119.950 -0.047 0.000 2.126 321 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 321 F C 2.531 178.316 175.800 -0.025 0.000 1.096 321 F CA 1.266 59.246 58.000 -0.034 0.000 1.255 321 F CB -0.338 38.634 39.000 -0.047 0.000 0.997 321 F HN 0.039 nan 8.300 nan 0.000 0.479 322 R N 0.117 120.721 120.500 0.174 0.000 2.073 322 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 322 R C 2.425 178.756 176.300 0.052 0.000 1.120 322 R CA 1.027 57.181 56.100 0.091 0.000 0.967 322 R CB -0.299 30.038 30.300 0.061 0.000 0.862 322 R HN 0.085 nan 8.270 nan 0.000 0.436 323 R N -0.247 120.271 120.500 0.031 0.000 2.081 323 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 323 R C 1.769 178.077 176.300 0.012 0.000 1.131 323 R CA 1.513 57.618 56.100 0.009 0.000 0.960 323 R CB -0.300 29.993 30.300 -0.012 0.000 0.856 323 R HN 0.290 nan 8.270 nan 0.000 0.436 324 A N -0.475 122.355 122.820 0.017 0.000 2.121 324 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 324 A C 1.372 178.984 177.584 0.046 0.000 1.154 324 A CA 1.382 53.432 52.037 0.021 0.000 0.679 324 A CB -0.194 18.813 19.000 0.011 0.000 0.795 324 A HN 0.627 nan 8.150 nan 0.000 0.458 325 G N -3.069 105.765 108.800 0.055 0.000 2.173 325 G HA2 0.268 4.228 3.960 -0.000 0.000 0.142 325 G HA3 0.268 4.228 3.960 -0.000 0.000 0.142 325 G C 0.135 175.068 174.900 0.053 0.000 1.019 325 G CA -0.025 45.103 45.100 0.047 0.000 0.699 325 G HN 1.386 nan 8.290 nan 0.000 0.495 326 A N 0.395 123.260 122.820 0.076 0.000 2.320 326 A HA 0.621 4.941 4.320 -0.000 0.000 0.287 326 A C 1.055 178.647 177.584 0.013 0.000 1.181 326 A CA 0.392 52.460 52.037 0.051 0.000 0.831 326 A CB 0.440 19.485 19.000 0.075 0.000 1.102 326 A HN 0.139 nan 8.150 nan 0.000 0.513 327 D N 1.493 121.887 120.400 -0.011 0.000 2.137 327 D HA 0.128 4.768 4.640 -0.000 0.000 0.202 327 D C 0.892 177.164 176.300 -0.047 0.000 0.970 327 D CA 1.842 55.828 54.000 -0.023 0.000 0.837 327 D CB 0.250 41.035 40.800 -0.025 0.000 0.981 327 D HN 0.661 nan 8.370 nan 0.000 0.475 328 A N 0.241 123.016 122.820 -0.075 0.000 2.413 328 A HA 0.588 4.908 4.320 -0.000 0.000 0.307 328 A C -0.934 176.542 177.584 -0.181 0.000 1.087 328 A CA -0.529 51.438 52.037 -0.117 0.000 0.750 328 A CB 2.205 21.130 19.000 -0.125 0.000 1.296 328 A HN -0.090 nan 8.150 nan 0.000 0.423 329 V N 1.068 120.841 119.914 -0.235 0.000 2.483 329 V HA 0.626 4.745 4.120 -0.000 0.000 0.297 329 V C 0.432 176.304 176.094 -0.370 0.000 1.027 329 V CA -0.470 61.605 62.300 -0.376 0.000 0.855 329 V CB 1.270 32.824 31.823 -0.448 0.000 0.995 329 V HN 1.271 nan 8.190 nan 0.000 0.424 330 A N 3.372 125.909 122.820 -0.472 0.000 2.354 330 A HA 0.714 5.034 4.320 -0.000 0.000 0.281 330 A C 0.228 177.483 177.584 -0.549 0.000 1.174 330 A CA 0.032 51.697 52.037 -0.620 0.000 0.828 330 A CB 0.557 18.902 19.000 -1.092 0.000 1.099 330 A HN 0.914 nan 8.150 nan 0.000 0.516 331 T N 1.461 115.798 114.554 -0.361 0.000 2.982 331 T HA 0.467 4.817 4.350 -0.000 0.000 0.321 331 T C -0.132 174.522 174.700 -0.077 0.000 1.229 331 T CA -0.351 61.700 62.100 -0.083 0.000 1.044 331 T CB 0.531 69.522 68.868 0.203 0.000 1.184 331 T HN 0.408 nan 8.240 nan 0.000 0.477 332 Y N 1.938 122.314 120.300 0.127 0.000 2.561 332 Y HA 0.172 4.722 4.550 -0.000 0.000 0.291 332 Y C 1.314 177.207 175.900 -0.013 0.000 1.141 332 Y CA 0.372 58.447 58.100 -0.042 0.000 1.303 332 Y CB -0.158 37.943 38.460 -0.598 0.000 1.015 332 Y HN 0.691 nan 8.280 nan 0.000 0.547 333 Y N -0.560 119.942 120.300 0.337 0.000 2.578 333 Y HA 0.087 4.637 4.550 -0.000 0.000 0.297 333 Y C 2.202 178.084 175.900 -0.029 0.000 1.176 333 Y CA -0.074 58.164 58.100 0.229 0.000 1.315 333 Y CB -0.594 38.080 38.460 0.356 0.000 1.031 333 Y HN 0.144 nan 8.280 nan 0.000 0.524 334 A N 0.527 123.348 122.820 0.001 0.000 1.873 334 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 334 A C 2.337 179.710 177.584 -0.352 0.000 1.193 334 A CA 2.218 54.151 52.037 -0.174 0.000 0.629 334 A CB -0.528 18.353 19.000 -0.198 0.000 0.826 334 A HN 0.432 nan 8.150 nan 0.000 0.447 335 K N -0.814 119.152 120.400 -0.724 0.000 2.057 335 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 335 K C 2.054 178.420 176.600 -0.389 0.000 1.050 335 K CA 1.707 57.648 56.287 -0.576 0.000 0.935 335 K CB -0.142 31.905 32.500 -0.755 0.000 0.715 335 K HN 0.408 nan 8.250 nan 0.000 0.439 336 E N 0.254 120.220 120.200 -0.390 0.000 2.106 336 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 336 E C 1.623 177.734 176.600 -0.816 0.000 0.984 336 E CA 1.327 57.351 56.400 -0.628 0.000 0.806 336 E CB -0.111 29.287 29.700 -0.505 0.000 0.750 336 E HN 0.425 nan 8.360 nan 0.000 0.458 337 A N 0.627 123.261 122.820 -0.310 0.000 1.898 337 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 337 A C 2.404 180.001 177.584 0.022 0.000 1.181 337 A CA 1.877 53.949 52.037 0.057 0.000 0.620 337 A CB -0.959 18.138 19.000 0.162 0.000 0.819 337 A HN 0.356 nan 8.150 nan 0.000 0.442 338 A N -0.168 122.593 122.820 -0.099 0.000 1.902 338 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 338 A C 2.144 179.617 177.584 -0.186 0.000 1.181 338 A CA 2.033 54.029 52.037 -0.068 0.000 0.623 338 A CB -0.481 18.503 19.000 -0.028 0.000 0.818 338 A HN 0.562 nan 8.150 nan 0.000 0.443 339 K N -1.370 118.726 120.400 -0.507 0.000 2.057 339 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 339 K C 1.855 178.279 176.600 -0.293 0.000 1.049 339 K CA 1.613 57.389 56.287 -0.853 0.000 0.931 339 K CB -0.269 31.588 32.500 -1.071 0.000 0.714 339 K HN 0.647 nan 8.250 nan 0.000 0.440 340 W N 0.925 122.150 121.300 -0.125 0.000 2.363 340 W HA -0.121 4.539 4.660 -0.000 0.000 0.296 340 W C 2.075 178.645 176.519 0.084 0.000 1.212 340 W CA 0.765 58.125 57.345 0.025 0.000 1.260 340 W CB -0.679 28.836 29.460 0.092 0.000 1.131 340 W HN 0.186 nan 8.180 nan 0.000 0.530 341 M N -0.580 119.182 119.600 0.270 0.000 2.099 341 M HA -0.180 4.299 4.480 -0.000 0.000 0.262 341 M C 1.934 178.230 176.300 -0.007 0.000 1.067 341 M CA 1.344 56.706 55.300 0.104 0.000 1.124 341 M CB -0.975 31.680 32.600 0.091 0.000 1.353 341 M HN -0.303 nan 8.290 nan 0.000 0.410 342 V N 0.333 120.254 119.914 0.012 0.000 2.515 342 V HA -0.208 3.911 4.120 -0.000 0.000 0.250 342 V C 1.932 178.040 176.094 0.024 0.000 1.058 342 V CA 1.694 64.010 62.300 0.026 0.000 1.064 342 V CB -0.681 31.204 31.823 0.104 0.000 0.675 342 V HN 0.472 nan 8.190 nan 0.000 0.461 343 E N -0.150 120.070 120.200 0.033 0.000 2.152 343 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 343 E C 1.867 178.489 176.600 0.036 0.000 0.983 343 E CA 1.386 57.820 56.400 0.057 0.000 0.818 343 E CB -0.070 29.689 29.700 0.099 0.000 0.758 343 E HN 0.680 nan 8.360 nan 0.000 0.467 344 D N 0.011 120.406 120.400 -0.009 0.000 2.162 344 D HA -0.125 4.514 4.640 -0.000 0.000 0.203 344 D C 1.849 178.066 176.300 -0.138 0.000 0.967 344 D CA 0.628 54.563 54.000 -0.109 0.000 0.840 344 D CB 0.172 40.724 40.800 -0.413 0.000 0.972 344 D HN -0.030 nan 8.370 nan 0.000 0.482 345 M N 0.134 119.656 119.600 -0.130 0.000 2.319 345 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 345 M C 1.463 177.736 176.300 -0.044 0.000 1.068 345 M CA 1.420 56.661 55.300 -0.099 0.000 1.118 345 M CB 0.107 32.660 32.600 -0.077 0.000 1.395 345 M HN -0.151 nan 8.290 nan 0.000 0.435 346 K N -1.095 119.294 120.400 -0.018 0.000 2.323 346 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 346 K C 1.458 178.061 176.600 0.005 0.000 1.043 346 K CA 0.578 56.867 56.287 0.004 0.000 0.997 346 K CB 0.007 32.523 32.500 0.026 0.000 0.807 346 K HN 0.452 nan 8.250 nan 0.000 0.497 347 G N 0.626 109.428 108.800 0.002 0.000 3.372 347 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.178 347 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.178 347 G C 0.971 175.869 174.900 -0.002 0.000 1.817 347 G CA 0.375 45.480 45.100 0.010 0.000 0.996 347 G HN 0.219 nan 8.290 nan 0.000 0.559 348 T N -1.185 113.369 114.554 0.000 0.000 3.107 348 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 348 T C 0.582 175.271 174.700 -0.019 0.000 1.096 348 T CA 0.712 62.811 62.100 -0.002 0.000 1.012 348 T CB -0.264 68.612 68.868 0.013 0.000 0.977 348 T HN 0.631 nan 8.240 nan 0.000 0.527 349 Q N 0.204 119.972 119.800 -0.054 0.000 2.426 349 Q HA -0.270 4.070 4.340 -0.000 0.000 0.359 349 Q C 1.255 177.215 176.000 -0.066 0.000 1.381 349 Q CA 0.661 56.399 55.803 -0.109 0.000 1.060 349 Q CB -2.352 26.327 28.738 -0.098 0.000 1.253 349 Q HN 0.742 nan 8.270 nan 0.000 0.363 350 K N 1.258 121.656 120.400 -0.004 0.000 2.147 350 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 350 K C 1.231 177.937 176.600 0.178 0.000 1.049 350 K CA 1.845 58.198 56.287 0.109 0.000 0.936 350 K CB -0.479 32.137 32.500 0.194 0.000 0.722 350 K HN 0.751 nan 8.250 nan 0.000 0.446 351 F N -1.578 118.360 119.950 -0.021 0.000 2.974 351 F HA 0.295 4.822 4.527 -0.000 0.000 0.357 351 F C 0.274 176.066 175.800 -0.012 0.000 1.114 351 F CA -0.074 57.912 58.000 -0.023 0.000 1.099 351 F CB 0.167 39.144 39.000 -0.039 0.000 1.205 351 F HN -0.013 nan 8.300 nan 0.000 0.535 352 T N -0.663 113.602 114.554 -0.482 0.000 2.932 352 T HA 0.749 5.099 4.350 -0.000 0.000 0.289 352 T C -0.774 173.824 174.700 -0.171 0.000 1.039 352 T CA -0.295 61.590 62.100 -0.358 0.000 1.024 352 T CB 2.819 71.379 68.868 -0.514 0.000 1.090 352 T HN 0.555 nan 8.240 nan 0.000 0.496 353 E N 0.154 120.292 120.200 -0.105 0.000 2.445 353 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 353 E C -3.017 173.562 176.600 -0.035 0.000 1.018 353 E CA -2.056 54.309 56.400 -0.059 0.000 0.816 353 E CB 0.340 30.020 29.700 -0.035 0.000 1.356 353 E HN 0.471 nan 8.360 nan 0.000 0.462 354 P HA 0.272 nan 4.420 nan 0.000 0.272 354 P C -0.501 176.812 177.300 0.023 0.000 1.230 354 P CA -0.407 62.701 63.100 0.014 0.000 0.788 354 P CB 0.475 32.194 31.700 0.032 0.000 0.949 355 C N 0.763 120.087 119.300 0.041 0.000 3.173 355 C HA 0.905 5.365 4.460 -0.000 0.000 0.310 355 C C -1.165 173.891 174.990 0.110 0.000 1.306 355 C CA -0.855 58.176 59.018 0.022 0.000 1.426 355 C CB 0.687 28.411 27.740 -0.027 0.000 1.800 355 C HN 0.787 nan 8.230 nan 0.000 0.470 356 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 356 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 356 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 356 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758