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 3dki_1_A DATA FIRST_RESID 3 DATA SEQUENCE RYDSLLQALG NTPLVGLQRL SPRWDDGRDG PHVRLWAKLE DRNPTGSIXD DATA SEQUENCE RPAVRMIEQA EADGLLRPGA TILEPTSGNT GISLAMAARL KGYRLICVMP DATA SEQUENCE ENTSVERRQL LELYGAQIIF SAAEGGSNTA VATAKELAAT NPSWVMLYQY DATA SEQUENCE GNPANTDSHY CGTGPELLAD LPEITHFVAG LGTTGTLMGT GRFLREHVAN DATA SEQUENCE VKIVAAEPRY GEGVYALRNM DEGFVPELYD PEILTARYSV GAVDAVRRTR DATA SEQUENCE ELVHTEGIFA GISTGAVLHA ALGVGAGALA AGERADIALV VADAGWKYLS DATA SEQUENCE TGAYAGSLDD A 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 175.953 176.300 -0.579 0.000 0.893 3 R CA 0.000 55.891 56.100 -0.348 0.000 0.921 3 R CB 0.000 30.041 30.300 -0.432 0.000 0.687 4 Y N 0.479 120.777 120.300 -0.004 0.000 2.391 4 Y HA 0.396 4.946 4.550 -0.001 0.000 0.341 4 Y C 0.420 176.317 175.900 -0.005 0.000 0.965 4 Y CA -1.064 57.033 58.100 -0.005 0.000 1.067 4 Y CB 2.087 40.545 38.460 -0.004 0.000 1.199 4 Y HN -0.146 nan 8.280 nan 0.000 0.450 5 D N 0.448 120.928 120.400 0.134 0.000 2.348 5 D HA 0.031 4.666 4.640 -0.009 0.000 0.211 5 D C 0.060 176.402 176.300 0.069 0.000 0.998 5 D CA 0.832 54.875 54.000 0.073 0.000 0.873 5 D CB 0.563 41.388 40.800 0.041 0.000 0.925 5 D HN 0.274 nan 8.370 nan 0.000 0.524 6 S N -0.745 115.010 115.700 0.092 0.000 2.533 6 S HA 0.202 4.667 4.470 -0.009 0.000 0.271 6 S C 0.346 174.962 174.600 0.027 0.000 1.143 6 S CA -0.760 57.469 58.200 0.049 0.000 0.891 6 S CB 1.054 64.274 63.200 0.033 0.000 1.105 6 S HN -0.074 nan 8.310 nan 0.000 0.468 7 L N 5.016 126.235 121.223 -0.005 0.000 2.081 7 L HA -0.007 4.327 4.340 -0.009 0.000 0.212 7 L C 2.026 178.850 176.870 -0.078 0.000 1.080 7 L CA 1.885 56.694 54.840 -0.051 0.000 0.754 7 L CB -0.690 41.352 42.059 -0.027 0.000 0.893 7 L HN 0.871 nan 8.230 nan 0.000 0.433 8 L N -1.113 120.086 121.223 -0.040 0.000 2.197 8 L HA -0.299 4.036 4.340 -0.009 0.000 0.215 8 L C 2.417 179.256 176.870 -0.050 0.000 1.095 8 L CA 1.598 56.415 54.840 -0.040 0.000 0.764 8 L CB -0.598 41.453 42.059 -0.013 0.000 0.897 8 L HN 0.505 nan 8.230 nan 0.000 0.436 9 Q N -0.693 119.084 119.800 -0.038 0.000 2.389 9 Q HA 0.064 4.398 4.340 -0.009 0.000 0.204 9 Q C 1.318 177.184 176.000 -0.224 0.000 0.944 9 Q CA 0.603 56.410 55.803 0.008 0.000 0.908 9 Q CB 0.128 29.002 28.738 0.226 0.000 1.002 9 Q HN 0.432 nan 8.270 nan 0.000 0.493 10 A N 1.350 123.887 122.820 -0.471 0.000 3.105 10 A HA 0.245 4.559 4.320 -0.009 0.000 0.272 10 A C -0.272 177.119 177.584 -0.321 0.000 1.466 10 A CA -0.079 51.521 52.037 -0.729 0.000 1.101 10 A CB -0.172 18.419 19.000 -0.682 0.000 1.065 10 A HN 0.241 nan 8.150 nan 0.000 0.643 11 L N 0.011 121.115 121.223 -0.199 0.000 2.381 11 L HA 0.717 5.051 4.340 -0.009 0.000 0.268 11 L C 0.390 177.214 176.870 -0.077 0.000 0.997 11 L CA 0.909 55.681 54.840 -0.113 0.000 0.818 11 L CB 1.275 43.279 42.059 -0.090 0.000 1.310 11 L HN 0.938 nan 8.230 nan 0.000 0.416 12 G N 4.266 113.032 108.800 -0.057 0.000 2.698 12 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.233 12 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.233 12 G C 0.062 174.946 174.900 -0.026 0.000 1.352 12 G CA -0.042 45.033 45.100 -0.041 0.000 0.879 12 G HN 1.097 nan 8.290 nan 0.000 0.567 13 N N -0.254 118.433 118.700 -0.022 0.000 2.727 13 N HA -0.198 4.536 4.740 -0.009 0.000 0.249 13 N C 0.833 176.349 175.510 0.009 0.000 1.048 13 N CA 2.094 55.140 53.050 -0.006 0.000 0.714 13 N CB -1.647 36.849 38.487 0.014 0.000 0.959 13 N HN 1.718 nan 8.380 nan 0.000 0.544 14 T N -2.048 112.513 114.554 0.012 0.000 2.899 14 T HA 0.487 4.831 4.350 -0.009 0.000 0.295 14 T C -2.263 172.463 174.700 0.044 0.000 1.033 14 T CA -1.355 60.763 62.100 0.030 0.000 1.084 14 T CB 1.577 70.468 68.868 0.040 0.000 0.979 14 T HN -0.100 nan 8.240 nan 0.000 0.532 15 P HA 0.320 nan 4.420 nan 0.000 0.271 15 P C -0.972 176.386 177.300 0.098 0.000 1.218 15 P CA -0.645 62.499 63.100 0.073 0.000 0.780 15 P CB 0.313 32.059 31.700 0.076 0.000 0.901 16 L N 4.744 126.037 121.223 0.118 0.000 2.305 16 L HA 0.499 4.833 4.340 -0.009 0.000 0.284 16 L C -0.790 176.253 176.870 0.289 0.000 1.013 16 L CA -0.581 54.371 54.840 0.187 0.000 0.819 16 L CB 1.248 43.385 42.059 0.131 0.000 1.227 16 L HN 0.202 nan 8.230 nan 0.000 0.417 17 V N 2.420 122.521 119.914 0.312 0.000 2.531 17 V HA 0.903 5.018 4.120 -0.009 0.000 0.301 17 V C 0.341 176.548 176.094 0.189 0.000 1.034 17 V CA -0.295 62.152 62.300 0.245 0.000 0.865 17 V CB 1.113 33.000 31.823 0.105 0.000 0.995 17 V HN 0.850 nan 8.190 nan 0.000 0.424 18 G N 4.294 113.094 108.800 -0.000 0.000 2.406 18 G HA2 0.507 4.462 3.960 -0.009 0.000 0.251 18 G HA3 0.507 4.462 3.960 -0.009 0.000 0.251 18 G C -0.286 174.244 174.900 -0.616 0.000 1.271 18 G CA -0.709 44.030 45.100 -0.602 0.000 0.859 18 G HN 0.926 nan 8.290 nan 0.000 0.540 19 L N 2.866 123.760 121.223 -0.548 0.000 2.407 19 L HA 0.183 4.517 4.340 -0.009 0.000 0.261 19 L C 1.511 178.062 176.870 -0.532 0.000 1.108 19 L CA -0.264 54.337 54.840 -0.399 0.000 0.995 19 L CB 0.758 42.712 42.059 -0.175 0.000 1.349 19 L HN 0.705 nan 8.230 nan 0.000 0.423 20 Q N 0.420 119.707 119.800 -0.855 0.000 2.224 20 Q HA -0.104 4.230 4.340 -0.009 0.000 0.203 20 Q C 1.758 177.544 176.000 -0.357 0.000 0.970 20 Q CA 1.240 56.472 55.803 -0.952 0.000 0.865 20 Q CB 0.207 28.251 28.738 -1.156 0.000 0.922 20 Q HN 0.584 nan 8.270 nan 0.000 0.445 21 R N 0.061 120.405 120.500 -0.261 0.000 2.075 21 R HA 0.088 4.423 4.340 -0.009 0.000 0.220 21 R C 2.151 178.407 176.300 -0.074 0.000 1.118 21 R CA 0.542 56.563 56.100 -0.132 0.000 0.986 21 R CB -0.039 30.191 30.300 -0.116 0.000 0.884 21 R HN 0.206 nan 8.270 nan 0.000 0.439 22 L N 1.202 122.376 121.223 -0.081 0.000 2.395 22 L HA 0.036 4.371 4.340 -0.009 0.000 0.218 22 L C 0.458 177.317 176.870 -0.018 0.000 1.130 22 L CA 0.198 55.014 54.840 -0.040 0.000 0.826 22 L CB -0.003 42.032 42.059 -0.039 0.000 0.941 22 L HN 0.026 nan 8.230 nan 0.000 0.451 23 S N 0.370 116.069 115.700 -0.002 0.000 2.549 23 S HA 0.048 4.512 4.470 -0.009 0.000 0.286 23 S C -1.306 173.328 174.600 0.057 0.000 1.314 23 S CA -1.024 57.211 58.200 0.059 0.000 1.062 23 S CB 1.131 64.449 63.200 0.197 0.000 0.865 23 S HN 0.008 nan 8.310 nan 0.000 0.498 24 P HA -0.119 nan 4.420 nan 0.000 0.216 24 P C 0.342 177.675 177.300 0.054 0.000 1.154 24 P CA 1.183 64.302 63.100 0.032 0.000 0.865 24 P CB 0.244 31.953 31.700 0.014 0.000 0.789 25 R N -1.801 118.748 120.500 0.081 0.000 2.695 25 R HA 0.040 4.375 4.340 -0.009 0.000 0.288 25 R C 0.227 176.604 176.300 0.128 0.000 1.344 25 R CA -0.481 55.679 56.100 0.099 0.000 1.005 25 R CB -0.175 30.167 30.300 0.070 0.000 1.233 25 R HN 0.094 nan 8.270 nan 0.000 0.442 26 W N 4.318 125.596 121.300 -0.037 0.000 2.381 26 W HA -0.019 4.635 4.660 -0.010 0.000 0.301 26 W C -0.612 175.887 176.519 -0.034 0.000 1.205 26 W CA 1.298 58.589 57.345 -0.089 0.000 1.285 26 W CB 0.462 29.846 29.460 -0.127 0.000 1.133 26 W HN 0.447 nan 8.180 nan 0.000 0.521 27 D N 1.410 121.854 120.400 0.073 0.000 2.198 27 D HA 0.099 4.733 4.640 -0.009 0.000 0.245 27 D C -1.039 175.291 176.300 0.050 0.000 1.079 27 D CA -0.129 53.889 54.000 0.030 0.000 0.854 27 D CB 1.294 42.158 40.800 0.106 0.000 1.148 27 D HN -0.100 nan 8.370 nan 0.000 0.456 28 D N 0.353 120.788 120.400 0.059 0.000 2.443 28 D HA 0.383 5.018 4.640 -0.009 0.000 0.239 28 D C 0.624 176.944 176.300 0.034 0.000 1.136 28 D CA 0.376 54.406 54.000 0.049 0.000 0.879 28 D CB 0.956 41.780 40.800 0.040 0.000 1.195 28 D HN 0.330 nan 8.370 nan 0.000 0.443 29 G N 0.473 109.286 108.800 0.022 0.000 2.644 29 G HA2 0.232 4.187 3.960 -0.009 0.000 0.307 29 G HA3 0.232 4.187 3.960 -0.009 0.000 0.307 29 G C 0.573 175.479 174.900 0.010 0.000 1.250 29 G CA -0.623 44.489 45.100 0.019 0.000 0.996 29 G HN 0.219 nan 8.290 nan 0.000 0.489 30 R N 0.161 120.667 120.500 0.010 0.000 2.189 30 R HA -0.042 4.292 4.340 -0.009 0.000 0.223 30 R C 1.619 177.920 176.300 0.003 0.000 1.092 30 R CA 1.465 57.569 56.100 0.006 0.000 0.989 30 R CB -0.125 30.180 30.300 0.007 0.000 0.876 30 R HN 0.777 nan 8.270 nan 0.000 0.457 31 D N -1.216 119.187 120.400 0.004 0.000 2.367 31 D HA 0.074 4.709 4.640 -0.009 0.000 0.207 31 D C 0.637 176.936 176.300 -0.001 0.000 1.034 31 D CA 0.382 54.384 54.000 0.002 0.000 0.861 31 D CB 0.517 41.320 40.800 0.006 0.000 0.943 31 D HN 0.116 nan 8.370 nan 0.000 0.515 32 G N 0.807 109.605 108.800 -0.003 0.000 2.616 32 G HA2 0.432 4.387 3.960 -0.009 0.000 0.294 32 G HA3 0.432 4.387 3.960 -0.009 0.000 0.294 32 G C -3.290 171.596 174.900 -0.023 0.000 1.489 32 G CA -1.070 44.023 45.100 -0.012 0.000 0.836 32 G HN -0.180 nan 8.290 nan 0.000 0.527 33 P HA 0.262 nan 4.420 nan 0.000 0.276 33 P C -0.388 176.854 177.300 -0.097 0.000 1.261 33 P CA -0.276 62.756 63.100 -0.113 0.000 0.800 33 P CB 0.548 32.146 31.700 -0.169 0.000 1.066 34 H N -1.641 117.396 119.070 -0.055 0.000 2.679 34 H HA 0.442 4.992 4.556 -0.009 0.000 0.369 34 H C -0.679 174.614 175.328 -0.057 0.000 1.178 34 H CA -0.796 55.201 56.048 -0.086 0.000 1.419 34 H CB -0.049 29.596 29.762 -0.196 0.000 1.458 34 H HN 0.029 nan 8.280 nan 0.000 0.605 35 V N 3.756 123.775 119.914 0.174 0.000 2.398 35 V HA 0.361 4.475 4.120 -0.009 0.000 0.282 35 V C -0.098 176.051 176.094 0.092 0.000 1.014 35 V CA -0.671 61.707 62.300 0.130 0.000 0.838 35 V CB 0.442 32.297 31.823 0.054 0.000 1.018 35 V HN 0.772 nan 8.190 nan 0.000 0.432 36 R N 3.639 124.190 120.500 0.085 0.000 2.589 36 R HA 0.747 5.082 4.340 -0.009 0.000 0.293 36 R C -1.472 174.848 176.300 0.034 0.000 0.963 36 R CA -0.932 55.133 56.100 -0.059 0.000 0.905 36 R CB 2.195 32.219 30.300 -0.460 0.000 1.144 36 R HN 0.385 nan 8.270 nan 0.000 0.459 37 L N 2.435 123.654 121.223 -0.006 0.000 2.322 37 L HA 0.450 4.784 4.340 -0.009 0.000 0.281 37 L C -1.227 175.594 176.870 -0.082 0.000 1.014 37 L CA -0.308 54.547 54.840 0.026 0.000 0.815 37 L CB 1.125 43.190 42.059 0.010 0.000 1.247 37 L HN 0.551 nan 8.230 nan 0.000 0.421 38 W N 2.812 124.203 121.300 0.151 0.000 2.619 38 W HA 0.746 5.400 4.660 -0.009 0.000 0.327 38 W C -0.413 176.167 176.519 0.103 0.000 1.027 38 W CA -0.710 56.725 57.345 0.150 0.000 1.233 38 W CB 1.859 31.410 29.460 0.153 0.000 1.370 38 W HN 0.597 nan 8.180 nan 0.000 0.453 39 A N 3.422 126.408 122.820 0.277 0.000 2.260 39 A HA 0.592 4.906 4.320 -0.009 0.000 0.314 39 A C -0.552 177.144 177.584 0.188 0.000 1.257 39 A CA -0.806 51.338 52.037 0.178 0.000 0.871 39 A CB 0.678 19.737 19.000 0.099 0.000 1.166 39 A HN 0.425 nan 8.150 nan 0.000 0.522 40 K N 3.177 123.681 120.400 0.174 0.000 2.273 40 K HA 0.392 4.706 4.320 -0.009 0.000 0.287 40 K C -0.844 175.826 176.600 0.117 0.000 1.089 40 K CA 0.038 56.417 56.287 0.154 0.000 0.909 40 K CB -0.113 32.496 32.500 0.181 0.000 1.123 40 K HN 0.609 nan 8.250 nan 0.000 0.473 41 L N 5.396 126.679 121.223 0.101 0.000 2.389 41 L HA 0.201 4.535 4.340 -0.009 0.000 0.265 41 L C 0.706 177.620 176.870 0.074 0.000 1.167 41 L CA -0.311 54.579 54.840 0.083 0.000 1.045 41 L CB 0.481 42.587 42.059 0.079 0.000 1.351 41 L HN 0.613 nan 8.230 nan 0.000 0.419 42 E N 1.207 121.453 120.200 0.077 0.000 2.511 42 E HA -0.126 4.218 4.350 -0.009 0.000 0.196 42 E C 1.190 177.825 176.600 0.059 0.000 1.066 42 E CA 0.376 56.819 56.400 0.070 0.000 0.871 42 E CB 0.178 29.931 29.700 0.088 0.000 0.863 42 E HN 0.684 nan 8.360 nan 0.000 0.520 43 D N 0.085 120.524 120.400 0.065 0.000 2.363 43 D HA -0.121 4.514 4.640 -0.009 0.000 0.220 43 D C 0.986 177.324 176.300 0.063 0.000 0.994 43 D CA 0.097 54.139 54.000 0.070 0.000 0.890 43 D CB -0.019 40.833 40.800 0.086 0.000 0.906 43 D HN -0.038 nan 8.370 nan 0.000 0.530 44 R N 0.768 121.298 120.500 0.051 0.000 2.363 44 R HA 0.177 4.511 4.340 -0.009 0.000 0.236 44 R C 0.152 176.456 176.300 0.007 0.000 0.966 44 R CA -0.206 55.916 56.100 0.036 0.000 1.100 44 R CB -0.539 29.783 30.300 0.037 0.000 1.125 44 R HN 0.222 nan 8.270 nan 0.000 0.514 45 N N 0.600 119.303 118.700 0.005 0.000 2.458 45 N HA 0.156 4.891 4.740 -0.009 0.000 0.271 45 N C -1.680 173.813 175.510 -0.028 0.000 1.210 45 N CA -1.880 51.157 53.050 -0.023 0.000 0.978 45 N CB 0.887 39.363 38.487 -0.018 0.000 1.206 45 N HN -0.247 nan 8.380 nan 0.000 0.536 46 P HA -0.175 nan 4.420 nan 0.000 0.217 46 P C 0.920 178.217 177.300 -0.006 0.000 1.162 46 P CA 2.373 65.450 63.100 -0.038 0.000 0.901 46 P CB 0.024 31.691 31.700 -0.055 0.000 0.793 47 T N -6.166 108.366 114.554 -0.037 0.000 3.145 47 T HA 0.447 4.792 4.350 -0.009 0.000 0.255 47 T C 1.179 175.878 174.700 -0.002 0.000 1.039 47 T CA 0.208 62.285 62.100 -0.038 0.000 0.928 47 T CB -0.490 68.231 68.868 -0.246 0.000 1.029 47 T HN 0.295 nan 8.240 nan 0.000 0.554 48 G N 0.949 109.757 108.800 0.014 0.000 2.132 48 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.228 48 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.228 48 G C 0.079 175.007 174.900 0.046 0.000 1.000 48 G CA 0.257 45.385 45.100 0.047 0.000 0.693 48 G HN 1.604 nan 8.290 nan 0.000 0.515 49 S N -1.538 114.175 115.700 0.022 0.000 2.625 49 S HA 0.768 5.232 4.470 -0.009 0.000 0.271 49 S C 0.157 174.776 174.600 0.031 0.000 1.161 49 S CA -0.251 57.970 58.200 0.036 0.000 0.820 49 S CB 2.151 65.370 63.200 0.032 0.000 1.137 49 S HN 1.280 nan 8.310 nan 0.000 0.470 53 R N 1.169 121.619 120.500 -0.083 0.000 2.064 53 R HA -0.000 4.334 4.340 -0.009 0.000 0.228 53 R C -0.875 175.330 176.300 -0.158 0.000 1.144 53 R CA 1.839 57.853 56.100 -0.143 0.000 0.932 53 R CB -1.038 29.124 30.300 -0.229 0.000 0.833 53 R HN 0.224 nan 8.270 nan 0.000 0.429 54 P HA -0.097 nan 4.420 nan 0.000 0.218 54 P C 0.960 178.208 177.300 -0.087 0.000 1.149 54 P CA 1.640 64.671 63.100 -0.114 0.000 0.817 54 P CB -0.009 31.660 31.700 -0.053 0.000 0.785 55 A N 0.238 123.009 122.820 -0.083 0.000 1.865 55 A HA -0.160 4.155 4.320 -0.009 0.000 0.217 55 A C 2.476 180.019 177.584 -0.069 0.000 1.191 55 A CA 2.308 54.297 52.037 -0.080 0.000 0.623 55 A CB -1.700 17.249 19.000 -0.085 0.000 0.826 55 A HN 0.078 nan 8.150 nan 0.000 0.444 56 V N -0.317 119.557 119.914 -0.066 0.000 2.358 56 V HA -0.198 3.917 4.120 -0.009 0.000 0.246 56 V C 2.634 178.701 176.094 -0.045 0.000 1.047 56 V CA 2.187 64.458 62.300 -0.047 0.000 1.035 56 V CB -0.798 30.997 31.823 -0.047 0.000 0.658 56 V HN 0.645 nan 8.190 nan 0.000 0.452 57 R N -0.388 120.076 120.500 -0.060 0.000 2.092 57 R HA -0.085 4.250 4.340 -0.009 0.000 0.231 57 R C 2.332 178.606 176.300 -0.043 0.000 1.119 57 R CA 1.480 57.550 56.100 -0.051 0.000 0.970 57 R CB -0.203 30.058 30.300 -0.065 0.000 0.864 57 R HN 0.404 nan 8.270 nan 0.000 0.440 58 M N 0.027 119.595 119.600 -0.053 0.000 2.117 58 M HA -0.178 4.296 4.480 -0.009 0.000 0.262 58 M C 2.143 178.407 176.300 -0.059 0.000 1.065 58 M CA 1.637 56.906 55.300 -0.051 0.000 1.114 58 M CB -0.192 32.371 32.600 -0.062 0.000 1.361 58 M HN 0.208 nan 8.290 nan 0.000 0.408 59 I N -0.113 120.417 120.570 -0.066 0.000 2.252 59 I HA -0.254 3.910 4.170 -0.009 0.000 0.245 59 I C 2.152 178.241 176.117 -0.047 0.000 1.102 59 I CA 1.385 62.633 61.300 -0.087 0.000 1.385 59 I CB -0.394 37.572 38.000 -0.057 0.000 1.064 59 I HN 0.331 nan 8.210 nan 0.000 0.414 60 E N 0.179 120.371 120.200 -0.014 0.000 2.106 60 E HA -0.271 4.074 4.350 -0.009 0.000 0.192 60 E C 2.078 178.678 176.600 -0.001 0.000 0.984 60 E CA 0.853 57.257 56.400 0.006 0.000 0.806 60 E CB -0.046 29.659 29.700 0.007 0.000 0.750 60 E HN 0.327 nan 8.360 nan 0.000 0.458 61 Q N 0.944 120.736 119.800 -0.013 0.000 2.119 61 Q HA -0.080 4.255 4.340 -0.009 0.000 0.201 61 Q C 1.902 177.895 176.000 -0.011 0.000 0.972 61 Q CA 1.631 57.429 55.803 -0.008 0.000 0.847 61 Q CB -0.235 28.497 28.738 -0.009 0.000 0.903 61 Q HN 0.233 nan 8.270 nan 0.000 0.433 62 A N 0.265 123.067 122.820 -0.029 0.000 1.933 62 A HA -0.200 4.114 4.320 -0.009 0.000 0.218 62 A C 1.904 179.472 177.584 -0.028 0.000 1.175 62 A CA 1.605 53.618 52.037 -0.041 0.000 0.628 62 A CB -0.495 18.452 19.000 -0.088 0.000 0.814 62 A HN 0.541 nan 8.150 nan 0.000 0.444 63 E N -0.204 119.987 120.200 -0.015 0.000 2.047 63 E HA -0.079 4.265 4.350 -0.009 0.000 0.191 63 E C 2.385 179.000 176.600 0.025 0.000 0.987 63 E CA 0.860 57.276 56.400 0.026 0.000 0.799 63 E CB -0.333 29.407 29.700 0.066 0.000 0.752 63 E HN 0.589 nan 8.360 nan 0.000 0.449 64 A N 1.978 124.809 122.820 0.018 0.000 1.917 64 A HA -0.241 4.074 4.320 -0.009 0.000 0.219 64 A C 1.566 179.159 177.584 0.015 0.000 1.182 64 A CA 2.003 54.050 52.037 0.017 0.000 0.633 64 A CB -0.486 18.522 19.000 0.014 0.000 0.819 64 A HN 0.110 nan 8.150 nan 0.000 0.448 65 D N -1.222 119.185 120.400 0.011 0.000 2.363 65 D HA 0.240 4.875 4.640 -0.009 0.000 0.226 65 D C 1.361 177.669 176.300 0.014 0.000 1.020 65 D CA 1.115 55.121 54.000 0.011 0.000 0.892 65 D CB -0.313 40.491 40.800 0.008 0.000 0.900 65 D HN 0.681 nan 8.370 nan 0.000 0.531 66 G N 0.560 109.370 108.800 0.017 0.000 2.147 66 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.244 66 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.244 66 G C 0.861 175.774 174.900 0.021 0.000 1.005 66 G CA 0.158 45.272 45.100 0.023 0.000 0.713 66 G HN 0.273 nan 8.290 nan 0.000 0.515 67 L N -0.926 120.303 121.223 0.010 0.000 2.307 67 L HA 0.495 4.829 4.340 -0.009 0.000 0.211 67 L C 1.514 178.381 176.870 -0.005 0.000 1.099 67 L CA 1.009 55.850 54.840 0.003 0.000 0.816 67 L CB -0.130 41.923 42.059 -0.010 0.000 0.952 67 L HN 0.390 nan 8.230 nan 0.000 0.455 68 L N -0.683 120.530 121.223 -0.017 0.000 2.346 68 L HA 0.498 4.833 4.340 -0.009 0.000 0.276 68 L C -0.091 176.854 176.870 0.125 0.000 1.006 68 L CA -0.386 54.436 54.840 -0.029 0.000 0.817 68 L CB 2.183 44.076 42.059 -0.277 0.000 1.272 68 L HN -0.003 nan 8.230 nan 0.000 0.421 69 R N 1.771 122.413 120.500 0.237 0.000 2.810 69 R HA 0.380 4.714 4.340 -0.009 0.000 0.266 69 R C -2.001 174.462 176.300 0.272 0.000 1.061 69 R CA -1.516 54.725 56.100 0.234 0.000 0.943 69 R CB 1.429 31.803 30.300 0.124 0.000 1.237 69 R HN 0.207 nan 8.270 nan 0.000 0.459 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 0.645 177.921 177.300 -0.040 0.000 1.164 70 P CA 1.708 64.790 63.100 -0.030 0.000 0.942 70 P CB 0.004 31.694 31.700 -0.017 0.000 0.791 71 G N -1.877 106.954 108.800 0.051 0.000 3.814 71 G HA2 0.454 4.408 3.960 -0.009 0.000 0.293 71 G HA3 0.454 4.408 3.960 -0.009 0.000 0.293 71 G C 0.218 175.210 174.900 0.153 0.000 1.243 71 G CA 0.181 45.323 45.100 0.070 0.000 1.053 71 G HN 0.455 nan 8.290 nan 0.000 0.562 72 A N 0.041 123.016 122.820 0.258 0.000 2.346 72 A HA 0.666 4.981 4.320 -0.009 0.000 0.252 72 A C 0.433 178.091 177.584 0.124 0.000 1.089 72 A CA 0.193 52.363 52.037 0.222 0.000 0.797 72 A CB 0.514 19.628 19.000 0.191 0.000 1.047 72 A HN 0.202 nan 8.150 nan 0.000 0.494 73 T N 1.154 115.662 114.554 -0.078 0.000 2.807 73 T HA 0.532 4.877 4.350 -0.009 0.000 0.279 73 T C -0.320 174.190 174.700 -0.317 0.000 0.993 73 T CA 0.058 61.951 62.100 -0.344 0.000 0.970 73 T CB 0.617 68.888 68.868 -0.996 0.000 0.950 73 T HN 0.411 nan 8.240 nan 0.000 0.441 74 I N 3.743 124.159 120.570 -0.257 0.000 2.353 74 I HA 0.356 4.520 4.170 -0.009 0.000 0.293 74 I C -0.497 175.490 176.117 -0.217 0.000 0.992 74 I CA -0.807 60.366 61.300 -0.211 0.000 1.268 74 I CB 1.007 38.898 38.000 -0.180 0.000 1.387 74 I HN 0.218 nan 8.210 nan 0.000 0.478 75 L N 5.578 126.707 121.223 -0.156 0.000 2.313 75 L HA 0.538 4.872 4.340 -0.009 0.000 0.283 75 L C -0.454 176.387 176.870 -0.049 0.000 1.013 75 L CA -0.481 54.291 54.840 -0.115 0.000 0.816 75 L CB 1.416 43.441 42.059 -0.057 0.000 1.236 75 L HN 0.567 nan 8.230 nan 0.000 0.419 76 E N 5.634 125.808 120.200 -0.044 0.000 2.275 76 E HA 0.449 4.793 4.350 -0.009 0.000 0.270 76 E C -2.571 174.039 176.600 0.015 0.000 0.882 76 E CA -1.912 54.484 56.400 -0.005 0.000 0.758 76 E CB 2.483 32.161 29.700 -0.037 0.000 1.195 76 E HN 0.157 nan 8.360 nan 0.000 0.419 77 P HA 0.167 nan 4.420 nan 0.000 0.256 77 P C -0.896 176.468 177.300 0.107 0.000 1.689 77 P CA -0.138 63.017 63.100 0.092 0.000 1.124 77 P CB 0.406 32.194 31.700 0.146 0.000 1.766 78 T N 0.447 115.033 114.554 0.053 0.000 2.932 78 T HA 0.397 4.741 4.350 -0.009 0.000 0.318 78 T C 0.460 175.176 174.700 0.027 0.000 1.265 78 T CA -0.283 61.848 62.100 0.052 0.000 1.036 78 T CB 1.019 69.891 68.868 0.007 0.000 1.209 78 T HN 0.091 nan 8.240 nan 0.000 0.484 79 S N 1.542 117.268 115.700 0.043 0.000 2.666 79 S HA 0.456 4.921 4.470 -0.009 0.000 0.239 79 S C 0.975 175.588 174.600 0.021 0.000 1.031 79 S CA 0.257 58.475 58.200 0.030 0.000 1.015 79 S CB 0.437 63.669 63.200 0.054 0.000 0.981 79 S HN 0.925 nan 8.310 nan 0.000 0.547 80 G N 2.015 110.830 108.800 0.025 0.000 2.849 80 G HA2 0.326 4.280 3.960 -0.009 0.000 0.174 80 G HA3 0.326 4.280 3.960 -0.009 0.000 0.174 80 G C 0.537 175.427 174.900 -0.017 0.000 1.370 80 G CA -0.413 44.696 45.100 0.015 0.000 1.040 80 G HN 0.219 nan 8.290 nan 0.000 0.582 81 N N -0.134 118.561 118.700 -0.008 0.000 2.166 81 N HA -0.093 4.641 4.740 -0.009 0.000 0.186 81 N C 2.333 177.805 175.510 -0.063 0.000 1.019 81 N CA 1.589 54.619 53.050 -0.032 0.000 0.856 81 N CB -0.487 38.003 38.487 0.005 0.000 0.993 81 N HN 0.367 nan 8.380 nan 0.000 0.426 82 T N -0.162 114.359 114.554 -0.055 0.000 2.788 82 T HA -0.077 4.268 4.350 -0.009 0.000 0.268 82 T C 1.881 176.525 174.700 -0.094 0.000 1.044 82 T CA 1.385 63.436 62.100 -0.081 0.000 1.139 82 T CB -0.616 68.191 68.868 -0.101 0.000 0.867 82 T HN 0.384 nan 8.240 nan 0.000 0.454 83 G N 1.306 110.058 108.800 -0.079 0.000 2.418 83 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.217 83 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.217 83 G C 1.530 176.357 174.900 -0.121 0.000 1.158 83 G CA 0.435 45.485 45.100 -0.083 0.000 0.771 83 G HN 0.482 nan 8.290 nan 0.000 0.545 84 I N 0.992 121.471 120.570 -0.152 0.000 2.179 84 I HA -0.189 3.976 4.170 -0.009 0.000 0.242 84 I C 3.013 178.897 176.117 -0.389 0.000 1.088 84 I CA 1.296 62.419 61.300 -0.295 0.000 1.357 84 I CB -0.274 37.557 38.000 -0.281 0.000 1.051 84 I HN 0.114 nan 8.210 nan 0.000 0.409 85 S N 0.827 116.376 115.700 -0.252 0.000 2.368 85 S HA -0.078 4.386 4.470 -0.009 0.000 0.224 85 S C 1.998 176.498 174.600 -0.166 0.000 1.029 85 S CA 1.143 59.216 58.200 -0.211 0.000 0.988 85 S CB -0.307 62.811 63.200 -0.136 0.000 0.838 85 S HN 0.323 nan 8.310 nan 0.000 0.462 86 L N 1.004 122.146 121.223 -0.135 0.000 2.201 86 L HA -0.068 4.266 4.340 -0.009 0.000 0.212 86 L C 2.666 179.485 176.870 -0.086 0.000 1.105 86 L CA 0.910 55.690 54.840 -0.099 0.000 0.775 86 L CB -0.559 41.445 42.059 -0.092 0.000 0.913 86 L HN 0.317 nan 8.230 nan 0.000 0.440 87 A N -0.257 122.495 122.820 -0.113 0.000 1.873 87 A HA -0.236 4.078 4.320 -0.009 0.000 0.215 87 A C 2.327 179.888 177.584 -0.039 0.000 1.186 87 A CA 1.653 53.651 52.037 -0.066 0.000 0.616 87 A CB -0.477 18.493 19.000 -0.050 0.000 0.823 87 A HN 0.341 nan 8.150 nan 0.000 0.442 88 M N 0.234 119.760 119.600 -0.123 0.000 2.067 88 M HA -0.126 4.348 4.480 -0.009 0.000 0.260 88 M C 2.296 178.586 176.300 -0.017 0.000 1.069 88 M CA 2.234 57.504 55.300 -0.049 0.000 1.117 88 M CB -0.997 31.510 32.600 -0.155 0.000 1.334 88 M HN 0.386 nan 8.290 nan 0.000 0.407 89 A N 0.385 123.181 122.820 -0.039 0.000 1.865 89 A HA -0.051 4.264 4.320 -0.009 0.000 0.217 89 A C 2.425 180.037 177.584 0.046 0.000 1.191 89 A CA 2.624 54.658 52.037 -0.005 0.000 0.623 89 A CB -1.395 17.592 19.000 -0.021 0.000 0.826 89 A HN 0.688 nan 8.150 nan 0.000 0.444 90 A N -0.302 122.551 122.820 0.055 0.000 1.892 90 A HA -0.248 4.067 4.320 -0.009 0.000 0.218 90 A C 2.264 179.911 177.584 0.106 0.000 1.188 90 A CA 2.197 54.319 52.037 0.141 0.000 0.631 90 A CB -0.541 18.504 19.000 0.075 0.000 0.822 90 A HN 0.583 nan 8.150 nan 0.000 0.447 91 R N -0.476 120.051 120.500 0.045 0.000 2.066 91 R HA -0.021 4.313 4.340 -0.009 0.000 0.232 91 R C 2.042 178.339 176.300 -0.005 0.000 1.131 91 R CA 1.525 57.636 56.100 0.018 0.000 0.955 91 R CB -0.429 29.889 30.300 0.030 0.000 0.851 91 R HN 0.515 nan 8.270 nan 0.000 0.432 92 L N 0.461 121.687 121.223 0.006 0.000 2.131 92 L HA -0.156 4.179 4.340 -0.009 0.000 0.210 92 L C 2.080 178.929 176.870 -0.035 0.000 1.092 92 L CA 1.448 56.283 54.840 -0.009 0.000 0.759 92 L CB -0.223 41.838 42.059 0.003 0.000 0.903 92 L HN 0.176 nan 8.230 nan 0.000 0.435 93 K N -0.280 120.102 120.400 -0.029 0.000 2.444 93 K HA 0.114 4.429 4.320 -0.009 0.000 0.193 93 K C 1.042 177.418 176.600 -0.374 0.000 1.024 93 K CA 0.561 56.789 56.287 -0.097 0.000 1.077 93 K CB 0.350 32.903 32.500 0.088 0.000 0.833 93 K HN 0.396 nan 8.250 nan 0.000 0.517 94 G N 0.903 109.527 108.800 -0.293 0.000 2.132 94 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.228 94 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.228 94 G C -0.505 174.133 174.900 -0.436 0.000 1.000 94 G CA -0.239 44.652 45.100 -0.349 0.000 0.693 94 G HN 0.180 nan 8.290 nan 0.000 0.515 95 Y N -0.466 119.816 120.300 -0.029 0.000 2.496 95 Y HA 0.725 5.269 4.550 -0.009 0.000 0.331 95 Y C 0.856 176.718 175.900 -0.062 0.000 1.140 95 Y CA -1.229 56.844 58.100 -0.046 0.000 1.166 95 Y CB 0.917 39.346 38.460 -0.053 0.000 1.249 95 Y HN 0.237 nan 8.280 nan 0.000 0.479 96 R N 1.858 122.405 120.500 0.078 0.000 2.457 96 R HA 0.606 4.940 4.340 -0.009 0.000 0.284 96 R C -1.771 174.484 176.300 -0.075 0.000 1.024 96 R CA -0.714 55.371 56.100 -0.025 0.000 1.025 96 R CB 0.696 30.948 30.300 -0.079 0.000 1.063 96 R HN 0.720 nan 8.270 nan 0.000 0.493 97 L N 5.610 126.780 121.223 -0.087 0.000 2.349 97 L HA 0.497 4.832 4.340 -0.009 0.000 0.278 97 L C -1.394 175.391 176.870 -0.142 0.000 0.996 97 L CA -0.328 54.444 54.840 -0.114 0.000 0.825 97 L CB 1.653 43.670 42.059 -0.070 0.000 1.243 97 L HN 0.624 nan 8.230 nan 0.000 0.412 98 I N 4.756 125.213 120.570 -0.189 0.000 2.389 98 I HA 0.344 4.509 4.170 -0.009 0.000 0.288 98 I C -0.691 175.343 176.117 -0.139 0.000 0.999 98 I CA -0.450 60.743 61.300 -0.179 0.000 1.129 98 I CB 1.478 39.334 38.000 -0.241 0.000 1.288 98 I HN 0.535 nan 8.210 nan 0.000 0.444 99 C N 6.319 125.545 119.300 -0.124 0.000 2.347 99 C HA 0.469 4.923 4.460 -0.009 0.000 0.353 99 C C 0.488 175.404 174.990 -0.123 0.000 1.273 99 C CA -0.610 58.346 59.018 -0.104 0.000 1.861 99 C CB 0.616 28.299 27.740 -0.094 0.000 2.420 99 C HN 0.439 nan 8.230 nan 0.000 0.542 100 V N 6.672 126.542 119.914 -0.075 0.000 2.370 100 V HA 0.610 4.725 4.120 -0.009 0.000 0.279 100 V C 0.116 176.193 176.094 -0.029 0.000 1.029 100 V CA -0.042 62.221 62.300 -0.062 0.000 0.870 100 V CB 0.939 32.756 31.823 -0.011 0.000 0.984 100 V HN 0.972 nan 8.190 nan 0.000 0.451 101 M N 4.671 124.250 119.600 -0.035 0.000 2.569 101 M HA 0.735 5.210 4.480 -0.009 0.000 0.279 101 M C -3.216 173.172 176.300 0.147 0.000 1.253 101 M CA -2.180 53.150 55.300 0.049 0.000 0.867 101 M CB 2.515 35.143 32.600 0.047 0.000 1.727 101 M HN 0.190 nan 8.290 nan 0.000 0.467 102 P HA 0.150 nan 4.420 nan 0.000 0.268 102 P C -0.219 177.237 177.300 0.260 0.000 1.205 102 P CA 0.199 63.400 63.100 0.169 0.000 0.771 102 P CB 0.516 32.278 31.700 0.104 0.000 0.858 103 E N 1.631 121.947 120.200 0.194 0.000 2.147 103 E HA -0.292 4.053 4.350 -0.009 0.000 0.199 103 E C 1.330 177.886 176.600 -0.074 0.000 1.005 103 E CA 1.255 57.641 56.400 -0.023 0.000 0.810 103 E CB -0.396 29.259 29.700 -0.077 0.000 0.736 103 E HN 0.437 nan 8.360 nan 0.000 0.460 104 N N 0.348 119.055 118.700 0.011 0.000 2.586 104 N HA -0.075 4.660 4.740 -0.009 0.000 0.191 104 N C -0.344 175.192 175.510 0.045 0.000 1.085 104 N CA 0.645 53.705 53.050 0.017 0.000 0.921 104 N CB -0.100 38.408 38.487 0.036 0.000 0.954 104 N HN 0.008 nan 8.380 nan 0.000 0.448 105 T N -0.040 114.570 114.554 0.093 0.000 2.919 105 T HA 0.075 4.420 4.350 -0.009 0.000 0.302 105 T C 0.379 175.136 174.700 0.096 0.000 1.031 105 T CA -0.182 61.994 62.100 0.126 0.000 1.127 105 T CB 0.864 69.857 68.868 0.207 0.000 0.952 105 T HN -0.045 nan 8.240 nan 0.000 0.540 106 S N 1.648 117.397 115.700 0.081 0.000 2.560 106 S HA 0.034 4.498 4.470 -0.009 0.000 0.284 106 S C 1.689 176.326 174.600 0.062 0.000 1.327 106 S CA -0.656 57.579 58.200 0.058 0.000 1.055 106 S CB 0.528 63.757 63.200 0.047 0.000 0.868 106 S HN 0.532 nan 8.310 nan 0.000 0.506 107 V N 4.057 123.998 119.914 0.046 0.000 2.515 107 V HA -0.137 3.978 4.120 -0.009 0.000 0.250 107 V C 2.062 178.178 176.094 0.037 0.000 1.058 107 V CA 1.791 64.120 62.300 0.048 0.000 1.064 107 V CB -0.742 31.100 31.823 0.031 0.000 0.675 107 V HN 0.763 nan 8.190 nan 0.000 0.461 108 E N -0.021 120.191 120.200 0.021 0.000 2.070 108 E HA -0.268 4.077 4.350 -0.009 0.000 0.197 108 E C 2.336 178.931 176.600 -0.008 0.000 1.004 108 E CA 1.581 57.981 56.400 -0.000 0.000 0.805 108 E CB -0.289 29.401 29.700 -0.018 0.000 0.744 108 E HN 0.387 nan 8.360 nan 0.000 0.451 109 R N 0.501 121.001 120.500 -0.001 0.000 2.073 109 R HA -0.009 4.325 4.340 -0.009 0.000 0.234 109 R C 2.136 178.452 176.300 0.027 0.000 1.134 109 R CA 1.517 57.618 56.100 0.001 0.000 0.952 109 R CB 0.006 30.320 30.300 0.023 0.000 0.850 109 R HN 0.049 nan 8.270 nan 0.000 0.433 110 R N -0.297 120.239 120.500 0.060 0.000 2.096 110 R HA -0.130 4.204 4.340 -0.009 0.000 0.235 110 R C 2.425 178.756 176.300 0.051 0.000 1.127 110 R CA 1.724 57.869 56.100 0.075 0.000 0.968 110 R CB -0.275 30.112 30.300 0.145 0.000 0.861 110 R HN 0.394 nan 8.270 nan 0.000 0.440 111 Q N 0.595 120.419 119.800 0.042 0.000 2.084 111 Q HA -0.115 4.220 4.340 -0.009 0.000 0.202 111 Q C 2.252 178.267 176.000 0.026 0.000 0.978 111 Q CA 1.207 57.026 55.803 0.027 0.000 0.844 111 Q CB -0.079 28.668 28.738 0.015 0.000 0.898 111 Q HN 0.357 nan 8.270 nan 0.000 0.426 112 L N 0.151 121.393 121.223 0.032 0.000 2.012 112 L HA -0.236 4.098 4.340 -0.009 0.000 0.210 112 L C 2.318 179.269 176.870 0.135 0.000 1.073 112 L CA 1.122 56.006 54.840 0.073 0.000 0.748 112 L CB -0.540 41.553 42.059 0.056 0.000 0.891 112 L HN 0.282 nan 8.230 nan 0.000 0.431 113 L N -0.557 120.714 121.223 0.080 0.000 2.046 113 L HA -0.200 4.134 4.340 -0.009 0.000 0.208 113 L C 2.545 179.459 176.870 0.074 0.000 1.077 113 L CA 1.219 56.101 54.840 0.071 0.000 0.747 113 L CB -0.518 41.547 42.059 0.010 0.000 0.896 113 L HN 0.270 nan 8.230 nan 0.000 0.432 114 E N 0.328 120.554 120.200 0.043 0.000 2.038 114 E HA -0.230 4.114 4.350 -0.009 0.000 0.195 114 E C 2.306 178.916 176.600 0.018 0.000 1.000 114 E CA 1.358 57.772 56.400 0.024 0.000 0.803 114 E CB -0.219 29.491 29.700 0.018 0.000 0.750 114 E HN 0.446 nan 8.360 nan 0.000 0.448 115 L N -0.349 120.873 121.223 -0.002 0.000 2.043 115 L HA -0.214 4.120 4.340 -0.009 0.000 0.212 115 L C 2.179 178.982 176.870 -0.111 0.000 1.075 115 L CA 1.314 56.103 54.840 -0.085 0.000 0.752 115 L CB -0.688 41.270 42.059 -0.168 0.000 0.891 115 L HN 0.183 nan 8.230 nan 0.000 0.432 116 Y N 0.311 120.589 120.300 -0.036 0.000 2.583 116 Y HA 0.090 4.634 4.550 -0.010 0.000 0.293 116 Y C 1.830 177.709 175.900 -0.035 0.000 1.157 116 Y CA 0.824 58.902 58.100 -0.036 0.000 1.315 116 Y CB 0.155 38.592 38.460 -0.038 0.000 1.021 116 Y HN 0.349 nan 8.280 nan 0.000 0.536 117 G N -0.834 108.023 108.800 0.095 0.000 2.168 117 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.197 117 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.197 117 G C 0.248 175.159 174.900 0.018 0.000 0.997 117 G CA -0.283 44.840 45.100 0.039 0.000 0.658 117 G HN 0.545 nan 8.290 nan 0.000 0.513 118 A N -0.170 122.662 122.820 0.020 0.000 2.425 118 A HA 0.664 4.978 4.320 -0.009 0.000 0.249 118 A C 0.532 178.091 177.584 -0.041 0.000 1.084 118 A CA 0.878 52.901 52.037 -0.023 0.000 0.781 118 A CB 0.679 19.660 19.000 -0.032 0.000 1.019 118 A HN 1.082 nan 8.150 nan 0.000 0.490 119 Q N 1.018 120.777 119.800 -0.068 0.000 2.259 119 Q HA 0.635 4.970 4.340 -0.009 0.000 0.246 119 Q C -1.149 174.776 176.000 -0.126 0.000 0.920 119 Q CA 0.170 55.925 55.803 -0.081 0.000 0.895 119 Q CB 0.673 29.363 28.738 -0.082 0.000 1.220 119 Q HN 0.577 nan 8.270 nan 0.000 0.439 120 I N 4.137 124.607 120.570 -0.167 0.000 2.509 120 I HA 0.445 4.610 4.170 -0.009 0.000 0.293 120 I C -0.617 175.266 176.117 -0.390 0.000 1.020 120 I CA -0.813 60.298 61.300 -0.315 0.000 1.088 120 I CB 1.674 39.427 38.000 -0.410 0.000 1.267 120 I HN 0.601 nan 8.210 nan 0.000 0.430 121 I N 5.610 125.939 120.570 -0.402 0.000 2.436 121 I HA 0.372 4.536 4.170 -0.009 0.000 0.289 121 I C -1.032 174.865 176.117 -0.367 0.000 1.010 121 I CA -0.493 60.633 61.300 -0.290 0.000 1.098 121 I CB 1.707 39.649 38.000 -0.096 0.000 1.266 121 I HN 0.321 nan 8.210 nan 0.000 0.434 122 F N 4.112 124.078 119.950 0.026 0.000 2.410 122 F HA 0.386 4.907 4.527 -0.009 0.000 0.349 122 F C 0.902 176.717 175.800 0.025 0.000 1.117 122 F CA -0.457 57.558 58.000 0.024 0.000 1.104 122 F CB 1.586 40.599 39.000 0.022 0.000 1.122 122 F HN 0.432 nan 8.300 nan 0.000 0.483 123 S N 1.892 117.709 115.700 0.196 0.000 2.745 123 S HA 0.838 5.303 4.470 -0.009 0.000 0.292 123 S C -0.169 174.498 174.600 0.112 0.000 1.133 123 S CA -1.061 57.212 58.200 0.122 0.000 0.998 123 S CB 1.386 64.633 63.200 0.078 0.000 1.087 123 S HN 0.814 nan 8.310 nan 0.000 0.551 124 A N 0.312 123.174 122.820 0.071 0.000 2.511 124 A HA 0.570 4.884 4.320 -0.009 0.000 0.242 124 A C 1.494 179.106 177.584 0.047 0.000 1.069 124 A CA -0.054 52.013 52.037 0.051 0.000 0.763 124 A CB -0.708 18.312 19.000 0.034 0.000 1.001 124 A HN 1.461 nan 8.150 nan 0.000 0.498 125 A N 1.312 124.154 122.820 0.037 0.000 1.908 125 A HA -0.188 4.127 4.320 -0.009 0.000 0.218 125 A C 1.943 179.543 177.584 0.026 0.000 1.181 125 A CA 1.926 53.982 52.037 0.031 0.000 0.627 125 A CB -0.597 18.412 19.000 0.016 0.000 0.818 125 A HN 0.977 nan 8.150 nan 0.000 0.445 126 E N -0.648 119.564 120.200 0.020 0.000 2.085 126 E HA -0.168 4.176 4.350 -0.009 0.000 0.194 126 E C 1.898 178.507 176.600 0.014 0.000 0.994 126 E CA 1.184 57.594 56.400 0.015 0.000 0.801 126 E CB -0.367 29.340 29.700 0.013 0.000 0.743 126 E HN 0.539 nan 8.360 nan 0.000 0.453 127 G N -0.049 108.760 108.800 0.015 0.000 2.813 127 G HA2 0.174 4.129 3.960 -0.009 0.000 0.209 127 G HA3 0.174 4.129 3.960 -0.009 0.000 0.209 127 G C 0.872 175.776 174.900 0.006 0.000 1.150 127 G CA 0.514 45.619 45.100 0.008 0.000 0.785 127 G HN 0.592 nan 8.290 nan 0.000 0.535 128 G N 0.481 109.291 108.800 0.017 0.000 2.594 128 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.297 128 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.297 128 G C 1.614 176.521 174.900 0.012 0.000 1.273 128 G CA 1.470 46.580 45.100 0.017 0.000 0.974 128 G HN 1.079 nan 8.290 nan 0.000 0.552 129 S N 0.336 116.034 115.700 -0.003 0.000 2.406 129 S HA -0.100 4.365 4.470 -0.009 0.000 0.228 129 S C 1.955 176.526 174.600 -0.047 0.000 1.020 129 S CA 1.554 59.747 58.200 -0.012 0.000 0.965 129 S CB -0.298 62.886 63.200 -0.026 0.000 0.798 129 S HN 0.652 nan 8.310 nan 0.000 0.488 130 N N 2.075 120.728 118.700 -0.079 0.000 2.094 130 N HA -0.083 4.651 4.740 -0.009 0.000 0.191 130 N C 1.722 177.192 175.510 -0.067 0.000 1.023 130 N CA 2.006 54.987 53.050 -0.113 0.000 0.857 130 N CB -1.131 37.290 38.487 -0.111 0.000 1.013 130 N HN 0.498 nan 8.380 nan 0.000 0.426 131 T N 0.576 115.112 114.554 -0.030 0.000 2.857 131 T HA 0.059 4.404 4.350 -0.009 0.000 0.266 131 T C 1.962 176.665 174.700 0.006 0.000 1.048 131 T CA 1.049 63.143 62.100 -0.009 0.000 1.139 131 T CB -0.293 68.579 68.868 0.006 0.000 0.874 131 T HN 0.327 nan 8.240 nan 0.000 0.455 132 A N 1.200 124.029 122.820 0.016 0.000 1.908 132 A HA -0.069 4.245 4.320 -0.009 0.000 0.218 132 A C 2.563 180.168 177.584 0.036 0.000 1.181 132 A CA 1.439 53.496 52.037 0.034 0.000 0.627 132 A CB -1.057 17.971 19.000 0.046 0.000 0.818 132 A HN 0.352 nan 8.150 nan 0.000 0.445 133 V N -0.220 119.711 119.914 0.028 0.000 2.307 133 V HA -0.227 3.888 4.120 -0.009 0.000 0.245 133 V C 3.064 179.160 176.094 0.003 0.000 1.045 133 V CA 1.922 64.249 62.300 0.045 0.000 1.024 133 V CB -1.279 30.566 31.823 0.037 0.000 0.651 133 V HN 0.621 nan 8.190 nan 0.000 0.449 134 A N -0.113 122.692 122.820 -0.025 0.000 1.902 134 A HA -0.235 4.079 4.320 -0.009 0.000 0.217 134 A C 2.400 179.983 177.584 -0.002 0.000 1.181 134 A CA 2.577 54.597 52.037 -0.029 0.000 0.623 134 A CB -1.017 17.963 19.000 -0.033 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.443 135 T N 0.387 114.950 114.554 0.014 0.000 2.708 135 T HA -0.029 4.316 4.350 -0.009 0.000 0.266 135 T C 2.245 176.972 174.700 0.045 0.000 1.037 135 T CA 1.626 63.744 62.100 0.031 0.000 1.146 135 T CB -0.533 68.357 68.868 0.037 0.000 0.865 135 T HN 0.617 nan 8.240 nan 0.000 0.435 136 A N 1.686 124.532 122.820 0.044 0.000 1.883 136 A HA -0.191 4.123 4.320 -0.009 0.000 0.217 136 A C 2.241 179.863 177.584 0.062 0.000 1.186 136 A CA 2.178 54.248 52.037 0.056 0.000 0.624 136 A CB -0.608 18.428 19.000 0.060 0.000 0.822 136 A HN 0.491 nan 8.150 nan 0.000 0.444 137 K N -0.426 119.995 120.400 0.034 0.000 2.026 137 K HA -0.173 4.142 4.320 -0.009 0.000 0.208 137 K C 1.976 178.594 176.600 0.030 0.000 1.048 137 K CA 1.660 57.957 56.287 0.016 0.000 0.929 137 K CB -0.185 32.294 32.500 -0.034 0.000 0.713 137 K HN 0.618 nan 8.250 nan 0.000 0.439 138 E N 0.497 120.713 120.200 0.027 0.000 2.110 138 E HA -0.183 4.161 4.350 -0.009 0.000 0.193 138 E C 2.055 178.687 176.600 0.053 0.000 0.988 138 E CA 1.113 57.529 56.400 0.027 0.000 0.804 138 E CB -0.017 29.694 29.700 0.019 0.000 0.745 138 E HN 0.280 nan 8.360 nan 0.000 0.458 139 L N 0.384 121.666 121.223 0.098 0.000 2.017 139 L HA -0.184 4.150 4.340 -0.009 0.000 0.208 139 L C 2.558 179.583 176.870 0.260 0.000 1.073 139 L CA 1.081 56.033 54.840 0.186 0.000 0.745 139 L CB -0.417 41.798 42.059 0.259 0.000 0.894 139 L HN 0.155 nan 8.230 nan 0.000 0.432 140 A N -0.122 122.840 122.820 0.235 0.000 1.972 140 A HA -0.161 4.153 4.320 -0.009 0.000 0.219 140 A C 2.425 180.096 177.584 0.146 0.000 1.169 140 A CA 1.575 53.766 52.037 0.256 0.000 0.635 140 A CB -0.670 18.423 19.000 0.155 0.000 0.810 140 A HN 0.418 nan 8.150 nan 0.000 0.446 141 A N -0.216 122.646 122.820 0.070 0.000 2.172 141 A HA -0.023 4.292 4.320 -0.009 0.000 0.216 141 A C 2.218 179.783 177.584 -0.032 0.000 1.154 141 A CA 2.040 54.087 52.037 0.017 0.000 0.701 141 A CB -1.140 17.862 19.000 0.004 0.000 0.789 141 A HN 0.770 nan 8.150 nan 0.000 0.465 142 T N -1.532 112.976 114.554 -0.077 0.000 3.055 142 T HA 0.045 4.390 4.350 -0.009 0.000 0.265 142 T C 0.499 175.033 174.700 -0.276 0.000 1.111 142 T CA 0.572 62.558 62.100 -0.190 0.000 1.118 142 T CB -0.418 68.284 68.868 -0.277 0.000 0.909 142 T HN 0.661 nan 8.240 nan 0.000 0.501 143 N N -0.286 118.265 118.700 -0.250 0.000 2.859 143 N HA 0.254 4.988 4.740 -0.009 0.000 0.250 143 N C -3.053 172.449 175.510 -0.014 0.000 1.341 143 N CA -1.767 51.181 53.050 -0.169 0.000 0.881 143 N CB 1.108 39.431 38.487 -0.274 0.000 1.516 143 N HN -0.150 nan 8.380 nan 0.000 0.503 144 P HA -0.090 nan 4.420 nan 0.000 0.226 144 P C 0.902 178.257 177.300 0.093 0.000 1.153 144 P CA 1.102 64.229 63.100 0.044 0.000 0.777 144 P CB 0.283 31.998 31.700 0.024 0.000 0.794 145 S N -2.522 113.260 115.700 0.137 0.000 2.548 145 S HA 0.030 4.495 4.470 -0.009 0.000 0.215 145 S C 0.096 174.915 174.600 0.365 0.000 0.976 145 S CA -0.597 57.731 58.200 0.213 0.000 0.908 145 S CB -0.508 62.816 63.200 0.207 0.000 0.781 145 S HN -0.032 nan 8.310 nan 0.000 0.519 146 W N 1.676 122.977 121.300 0.003 0.000 2.349 146 W HA 0.636 5.291 4.660 -0.009 0.000 0.309 146 W C -0.872 175.637 176.519 -0.015 0.000 1.083 146 W CA -1.153 56.190 57.345 -0.003 0.000 1.224 146 W CB 1.155 30.615 29.460 -0.001 0.000 1.256 146 W HN -0.181 nan 8.180 nan 0.000 0.461 147 V N 5.451 125.419 119.914 0.091 0.000 2.656 147 V HA 0.443 4.558 4.120 -0.009 0.000 0.307 147 V C -0.231 175.864 176.094 0.001 0.000 1.051 147 V CA -1.261 61.059 62.300 0.034 0.000 0.893 147 V CB 1.975 33.781 31.823 -0.027 0.000 0.999 147 V HN 0.501 nan 8.190 nan 0.000 0.426 148 M N 4.182 123.799 119.600 0.028 0.000 2.205 148 M HA 0.474 4.948 4.480 -0.009 0.000 0.344 148 M C -0.150 176.182 176.300 0.053 0.000 1.085 148 M CA -0.388 54.935 55.300 0.038 0.000 1.001 148 M CB 1.405 34.044 32.600 0.065 0.000 1.626 148 M HN 0.644 nan 8.290 nan 0.000 0.442 149 L N 4.420 125.668 121.223 0.043 0.000 2.249 149 L HA 0.063 4.398 4.340 -0.009 0.000 0.207 149 L C -0.042 176.904 176.870 0.128 0.000 1.090 149 L CA 0.148 55.010 54.840 0.037 0.000 0.802 149 L CB -0.128 41.913 42.059 -0.031 0.000 0.947 149 L HN 0.851 nan 8.230 nan 0.000 0.453 150 Y N 2.204 122.498 120.300 -0.011 0.000 2.944 150 Y HA -0.332 4.212 4.550 -0.009 0.000 0.136 150 Y C 1.407 177.298 175.900 -0.015 0.000 1.830 150 Y CA 0.283 58.401 58.100 0.030 0.000 0.957 150 Y CB -1.065 37.438 38.460 0.072 0.000 1.558 150 Y HN 0.489 nan 8.280 nan 0.000 0.345 151 Q N 0.919 120.464 119.800 -0.425 0.000 2.291 151 Q HA -0.183 4.151 4.340 -0.009 0.000 0.206 151 Q C 0.958 176.572 176.000 -0.642 0.000 0.976 151 Q CA 1.992 57.492 55.803 -0.504 0.000 0.875 151 Q CB -0.356 28.057 28.738 -0.542 0.000 0.927 151 Q HN 0.778 nan 8.270 nan 0.000 0.450 152 Y N 0.335 120.255 120.300 -0.633 0.000 2.516 152 Y HA 0.206 4.750 4.550 -0.009 0.000 0.291 152 Y C 2.102 177.858 175.900 -0.241 0.000 1.131 152 Y CA 0.761 58.601 58.100 -0.433 0.000 1.281 152 Y CB 0.262 38.480 38.460 -0.403 0.000 1.013 152 Y HN 0.312 nan 8.280 nan 0.000 0.554 153 G N -1.437 107.275 108.800 -0.148 0.000 3.342 153 G HA2 -0.034 3.920 3.960 -0.009 0.000 0.252 153 G HA3 -0.034 3.920 3.960 -0.009 0.000 0.252 153 G C -0.104 174.890 174.900 0.158 0.000 1.011 153 G CA -0.307 44.925 45.100 0.220 0.000 0.869 153 G HN 0.030 nan 8.290 nan 0.000 0.514 154 N N 1.609 120.345 118.700 0.060 0.000 2.406 154 N HA 0.232 4.966 4.740 -0.009 0.000 0.251 154 N C -1.597 173.932 175.510 0.031 0.000 1.069 154 N CA -1.823 51.260 53.050 0.054 0.000 0.947 154 N CB 2.311 40.809 38.487 0.018 0.000 1.111 154 N HN -0.131 nan 8.380 nan 0.000 0.497 155 P HA -0.071 nan 4.420 nan 0.000 0.221 155 P C 0.770 178.080 177.300 0.016 0.000 1.145 155 P CA 0.774 63.889 63.100 0.026 0.000 0.795 155 P CB 0.193 31.904 31.700 0.018 0.000 0.775 156 A N -0.039 122.787 122.820 0.008 0.000 2.019 156 A HA -0.232 4.083 4.320 -0.009 0.000 0.219 156 A C 2.311 179.889 177.584 -0.011 0.000 1.164 156 A CA 1.728 53.763 52.037 -0.004 0.000 0.644 156 A CB -1.436 17.556 19.000 -0.014 0.000 0.805 156 A HN 0.172 nan 8.150 nan 0.000 0.449 157 N N 0.173 118.872 118.700 -0.001 0.000 2.039 157 N HA -0.132 4.602 4.740 -0.009 0.000 0.193 157 N C 1.687 177.257 175.510 0.099 0.000 1.044 157 N CA 2.453 55.513 53.050 0.016 0.000 0.847 157 N CB -0.899 37.588 38.487 -0.001 0.000 1.030 157 N HN 0.334 nan 8.380 nan 0.000 0.422 158 T N 0.583 115.204 114.554 0.112 0.000 2.665 158 T HA -0.170 4.174 4.350 -0.009 0.000 0.268 158 T C 1.305 176.095 174.700 0.150 0.000 1.035 158 T CA 1.776 63.969 62.100 0.155 0.000 1.151 158 T CB -0.675 68.245 68.868 0.087 0.000 0.862 158 T HN 0.316 nan 8.240 nan 0.000 0.438 159 D N 0.709 121.156 120.400 0.078 0.000 2.178 159 D HA -0.089 4.546 4.640 -0.009 0.000 0.201 159 D C 2.348 178.685 176.300 0.062 0.000 0.980 159 D CA 1.321 55.376 54.000 0.092 0.000 0.842 159 D CB -0.304 40.522 40.800 0.044 0.000 0.948 159 D HN 0.469 nan 8.370 nan 0.000 0.472 160 S N -1.099 114.572 115.700 -0.048 0.000 2.419 160 S HA -0.199 4.265 4.470 -0.009 0.000 0.233 160 S C 1.807 176.224 174.600 -0.306 0.000 1.016 160 S CA 0.959 59.038 58.200 -0.201 0.000 0.974 160 S CB -0.470 62.553 63.200 -0.294 0.000 0.786 160 S HN 0.403 nan 8.310 nan 0.000 0.492 161 H N -1.198 117.883 119.070 0.018 0.000 2.465 161 H HA 0.121 4.672 4.556 -0.009 0.000 0.289 161 H C 1.806 177.107 175.328 -0.044 0.000 1.022 161 H CA 1.183 57.222 56.048 -0.014 0.000 1.340 161 H CB -0.505 29.273 29.762 0.027 0.000 1.437 161 H HN 0.607 nan 8.280 nan 0.000 0.539 162 Y N 0.950 121.261 120.300 0.018 0.000 2.242 162 Y HA -0.157 4.388 4.550 -0.008 0.000 0.291 162 Y C 2.113 177.912 175.900 -0.168 0.000 1.137 162 Y CA 1.117 59.218 58.100 0.001 0.000 1.181 162 Y CB -0.225 38.282 38.460 0.079 0.000 0.989 162 Y HN 0.068 nan 8.280 nan 0.000 0.527 163 C N -0.459 118.765 119.300 -0.127 0.000 2.780 163 C HA 0.416 4.870 4.460 -0.009 0.000 0.267 163 C C 2.218 177.042 174.990 -0.276 0.000 1.266 163 C CA 0.556 59.442 59.018 -0.220 0.000 1.709 163 C CB -0.639 27.071 27.740 -0.049 0.000 1.975 163 C HN 0.748 nan 8.230 nan 0.000 0.582 164 G N 0.416 109.060 108.800 -0.260 0.000 2.472 164 G HA2 0.095 4.049 3.960 -0.009 0.000 0.199 164 G HA3 0.095 4.049 3.960 -0.009 0.000 0.199 164 G C 1.404 176.161 174.900 -0.237 0.000 1.547 164 G CA 0.969 45.936 45.100 -0.223 0.000 0.701 164 G HN 0.238 nan 8.290 nan 0.000 0.623 165 T N 1.518 115.986 114.554 -0.143 0.000 2.665 165 T HA -0.100 4.244 4.350 -0.009 0.000 0.268 165 T C 2.368 176.931 174.700 -0.229 0.000 1.035 165 T CA 1.951 64.005 62.100 -0.078 0.000 1.151 165 T CB -0.768 68.189 68.868 0.148 0.000 0.862 165 T HN 0.379 nan 8.240 nan 0.000 0.438 166 G N 2.418 110.998 108.800 -0.366 0.000 2.453 166 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.215 166 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.215 166 G C -0.662 173.817 174.900 -0.702 0.000 1.201 166 G CA 0.687 45.489 45.100 -0.496 0.000 0.784 166 G HN 0.406 nan 8.290 nan 0.000 0.545 167 P HA -0.042 nan 4.420 nan 0.000 0.216 167 P C 1.560 178.660 177.300 -0.335 0.000 1.150 167 P CA 1.318 63.923 63.100 -0.826 0.000 0.837 167 P CB -0.021 31.208 31.700 -0.785 0.000 0.786 168 E N -0.671 119.362 120.200 -0.280 0.000 2.077 168 E HA -0.129 4.215 4.350 -0.009 0.000 0.193 168 E C 2.048 178.580 176.600 -0.112 0.000 0.989 168 E CA 0.824 57.132 56.400 -0.153 0.000 0.800 168 E CB -0.590 29.042 29.700 -0.113 0.000 0.746 168 E HN 0.239 nan 8.360 nan 0.000 0.452 169 L N 0.421 121.572 121.223 -0.120 0.000 2.056 169 L HA -0.172 4.162 4.340 -0.009 0.000 0.207 169 L C 2.530 179.360 176.870 -0.067 0.000 1.078 169 L CA 0.495 55.289 54.840 -0.077 0.000 0.749 169 L CB -0.225 41.785 42.059 -0.082 0.000 0.901 169 L HN 0.202 nan 8.230 nan 0.000 0.433 170 L N -0.052 121.152 121.223 -0.031 0.000 2.083 170 L HA -0.136 4.198 4.340 -0.009 0.000 0.209 170 L C 2.568 179.414 176.870 -0.040 0.000 1.083 170 L CA 1.905 56.748 54.840 0.005 0.000 0.752 170 L CB -0.552 41.583 42.059 0.126 0.000 0.899 170 L HN 0.140 nan 8.230 nan 0.000 0.433 171 A N -0.875 121.911 122.820 -0.057 0.000 1.873 171 A HA -0.188 4.126 4.320 -0.009 0.000 0.215 171 A C 1.977 179.514 177.584 -0.078 0.000 1.186 171 A CA 1.893 53.893 52.037 -0.062 0.000 0.616 171 A CB -0.704 18.256 19.000 -0.066 0.000 0.823 171 A HN 0.516 nan 8.150 nan 0.000 0.442 172 D N -1.708 118.635 120.400 -0.096 0.000 2.289 172 D HA 0.095 4.729 4.640 -0.009 0.000 0.207 172 D C 0.078 176.237 176.300 -0.234 0.000 0.966 172 D CA 0.727 54.648 54.000 -0.132 0.000 0.868 172 D CB 0.338 41.072 40.800 -0.111 0.000 0.943 172 D HN 0.277 nan 8.370 nan 0.000 0.514 173 L N 1.176 122.266 121.223 -0.222 0.000 2.551 173 L HA 0.270 4.604 4.340 -0.009 0.000 0.248 173 L C -2.156 174.616 176.870 -0.163 0.000 1.509 173 L CA -1.345 53.313 54.840 -0.303 0.000 0.842 173 L CB 1.564 43.386 42.059 -0.394 0.000 1.087 173 L HN -0.283 nan 8.230 nan 0.000 0.512 174 P HA -0.176 nan 4.420 nan 0.000 0.222 174 P C 0.639 177.909 177.300 -0.049 0.000 1.147 174 P CA 1.089 64.151 63.100 -0.064 0.000 0.790 174 P CB 0.154 31.824 31.700 -0.050 0.000 0.780 175 E N -0.078 120.085 120.200 -0.061 0.000 2.445 175 E HA 0.003 4.347 4.350 -0.009 0.000 0.189 175 E C 0.729 177.334 176.600 0.008 0.000 1.069 175 E CA -0.633 55.756 56.400 -0.017 0.000 0.871 175 E CB -0.763 28.942 29.700 0.009 0.000 0.991 175 E HN 0.287 nan 8.360 nan 0.000 0.481 176 I N 3.000 123.562 120.570 -0.013 0.000 2.741 176 I HA -0.141 4.023 4.170 -0.009 0.000 0.288 176 I C 1.160 177.310 176.117 0.055 0.000 1.192 176 I CA 0.833 62.156 61.300 0.037 0.000 1.426 176 I CB 0.842 38.862 38.000 0.033 0.000 1.367 176 I HN 0.119 nan 8.210 nan 0.000 0.563 177 T N 2.517 117.135 114.554 0.107 0.000 3.018 177 T HA 0.218 4.563 4.350 -0.009 0.000 0.246 177 T C 0.238 174.849 174.700 -0.150 0.000 1.026 177 T CA 0.080 62.189 62.100 0.014 0.000 1.081 177 T CB -0.046 68.891 68.868 0.115 0.000 0.970 177 T HN 0.682 nan 8.240 nan 0.000 0.475 178 H N -0.282 118.859 119.070 0.117 0.000 2.806 178 H HA 0.633 5.183 4.556 -0.009 0.000 0.367 178 H C -1.997 173.453 175.328 0.202 0.000 1.136 178 H CA -1.126 54.998 56.048 0.127 0.000 1.178 178 H CB 1.657 31.464 29.762 0.075 0.000 1.718 178 H HN 0.211 nan 8.280 nan 0.000 0.540 179 F N 3.109 123.152 119.950 0.154 0.000 2.467 179 F HA 0.635 5.157 4.527 -0.009 0.000 0.336 179 F C -1.437 174.417 175.800 0.090 0.000 1.123 179 F CA -0.859 57.208 58.000 0.111 0.000 0.964 179 F CB 1.039 40.090 39.000 0.085 0.000 1.136 179 F HN 0.303 nan 8.300 nan 0.000 0.447 180 V N 5.325 124.850 119.914 -0.647 0.000 2.531 180 V HA 0.942 5.057 4.120 -0.009 0.000 0.301 180 V C -0.495 175.146 176.094 -0.755 0.000 1.034 180 V CA -0.495 61.479 62.300 -0.543 0.000 0.865 180 V CB 0.897 32.553 31.823 -0.277 0.000 0.995 180 V HN 1.091 nan 8.190 nan 0.000 0.424 181 A N 2.990 125.485 122.820 -0.543 0.000 2.606 181 A HA 0.917 5.231 4.320 -0.009 0.000 0.293 181 A C -0.048 177.441 177.584 -0.158 0.000 1.082 181 A CA -0.128 51.693 52.037 -0.359 0.000 0.685 181 A CB 1.558 20.340 19.000 -0.363 0.000 1.284 181 A HN 1.218 nan 8.150 nan 0.000 0.408 182 G N -0.583 108.165 108.800 -0.087 0.000 2.539 182 G HA2 0.514 4.469 3.960 -0.009 0.000 0.258 182 G HA3 0.514 4.469 3.960 -0.009 0.000 0.258 182 G C -0.517 174.375 174.900 -0.012 0.000 1.202 182 G CA -0.371 44.706 45.100 -0.039 0.000 0.851 182 G HN 1.055 nan 8.290 nan 0.000 0.556 183 L N 2.218 123.441 121.223 -0.000 0.000 2.276 183 L HA 0.627 4.961 4.340 -0.009 0.000 0.286 183 L C 0.816 177.694 176.870 0.014 0.000 1.024 183 L CA -0.220 54.626 54.840 0.011 0.000 0.826 183 L CB 1.084 43.139 42.059 -0.006 0.000 1.211 183 L HN 0.698 nan 8.230 nan 0.000 0.422 184 G N 0.889 109.714 108.800 0.042 0.000 2.446 184 G HA2 0.002 3.957 3.960 -0.009 0.000 0.202 184 G HA3 0.002 3.957 3.960 -0.009 0.000 0.202 184 G C 0.993 175.973 174.900 0.133 0.000 1.842 184 G CA 0.790 45.937 45.100 0.079 0.000 0.703 184 G HN 0.518 nan 8.290 nan 0.000 0.731 185 T N -0.965 113.664 114.554 0.125 0.000 2.995 185 T HA 0.031 4.376 4.350 -0.009 0.000 0.269 185 T C 1.758 176.534 174.700 0.126 0.000 1.091 185 T CA 2.759 64.941 62.100 0.136 0.000 1.128 185 T CB -0.601 68.231 68.868 -0.059 0.000 0.891 185 T HN 1.753 nan 8.240 nan 0.000 0.492 186 T N -3.297 111.318 114.554 0.102 0.000 5.979 186 T HA -0.215 4.130 4.350 -0.009 0.000 0.273 186 T C 1.755 176.520 174.700 0.109 0.000 2.195 186 T CA 1.269 63.449 62.100 0.133 0.000 3.693 186 T CB -2.368 66.649 68.868 0.248 0.000 0.944 186 T HN 0.820 nan 8.240 nan 0.000 1.117 187 G N 1.117 109.963 108.800 0.078 0.000 2.446 187 G HA2 -0.101 3.854 3.960 -0.009 0.000 0.217 187 G HA3 -0.101 3.854 3.960 -0.009 0.000 0.217 187 G C 1.471 176.363 174.900 -0.012 0.000 1.168 187 G CA 1.837 46.999 45.100 0.104 0.000 0.771 187 G HN 0.730 nan 8.290 nan 0.000 0.551 188 T N 1.302 115.690 114.554 -0.276 0.000 2.674 188 T HA -0.053 4.291 4.350 -0.009 0.000 0.265 188 T C 2.441 177.114 174.700 -0.044 0.000 1.039 188 T CA 1.108 62.868 62.100 -0.567 0.000 1.150 188 T CB -0.263 68.398 68.868 -0.344 0.000 0.864 188 T HN 0.142 nan 8.240 nan 0.000 0.427 189 L N 0.081 121.366 121.223 0.104 0.000 2.056 189 L HA -0.065 4.269 4.340 -0.009 0.000 0.207 189 L C 2.766 179.743 176.870 0.179 0.000 1.078 189 L CA 0.868 55.848 54.840 0.232 0.000 0.749 189 L CB -0.445 41.729 42.059 0.191 0.000 0.901 189 L HN 0.235 nan 8.230 nan 0.000 0.433 190 M N -0.689 118.991 119.600 0.134 0.000 2.132 190 M HA -0.066 4.409 4.480 -0.009 0.000 0.263 190 M C 2.294 178.674 176.300 0.133 0.000 1.065 190 M CA 1.854 57.221 55.300 0.112 0.000 1.122 190 M CB -1.688 30.968 32.600 0.093 0.000 1.365 190 M HN 0.279 nan 8.290 nan 0.000 0.411 191 G N -0.582 108.317 108.800 0.165 0.000 2.417 191 G HA2 -0.115 3.839 3.960 -0.009 0.000 0.212 191 G HA3 -0.115 3.839 3.960 -0.009 0.000 0.212 191 G C 1.481 176.537 174.900 0.260 0.000 1.187 191 G CA 1.097 46.350 45.100 0.255 0.000 0.804 191 G HN 0.407 nan 8.290 nan 0.000 0.534 192 T N 1.230 115.853 114.554 0.115 0.000 2.720 192 T HA -0.070 4.275 4.350 -0.009 0.000 0.268 192 T C 2.459 177.141 174.700 -0.030 0.000 1.037 192 T CA 1.514 63.561 62.100 -0.089 0.000 1.144 192 T CB -0.597 67.961 68.868 -0.517 0.000 0.864 192 T HN 0.335 nan 8.240 nan 0.000 0.444 193 G N 1.151 109.988 108.800 0.063 0.000 2.418 193 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.217 193 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.217 193 G C 1.574 176.557 174.900 0.137 0.000 1.158 193 G CA 0.791 45.964 45.100 0.121 0.000 0.771 193 G HN 0.442 nan 8.290 nan 0.000 0.545 194 R N -0.685 119.925 120.500 0.184 0.000 2.073 194 R HA -0.073 4.262 4.340 -0.009 0.000 0.234 194 R C 2.252 178.744 176.300 0.320 0.000 1.134 194 R CA 1.529 57.757 56.100 0.213 0.000 0.952 194 R CB -0.522 29.895 30.300 0.195 0.000 0.850 194 R HN 0.331 nan 8.270 nan 0.000 0.433 195 F N 1.159 121.282 119.950 0.288 0.000 2.069 195 F HA -0.202 4.319 4.527 -0.009 0.000 0.298 195 F C 1.812 177.695 175.800 0.139 0.000 1.113 195 F CA 1.702 59.777 58.000 0.124 0.000 1.214 195 F CB -0.326 38.528 39.000 -0.244 0.000 0.978 195 F HN 0.001 nan 8.300 nan 0.000 0.474 196 L N -0.066 121.227 121.223 0.117 0.000 2.083 196 L HA -0.209 4.125 4.340 -0.009 0.000 0.209 196 L C 2.620 179.469 176.870 -0.035 0.000 1.083 196 L CA 1.439 56.284 54.840 0.009 0.000 0.752 196 L CB -0.624 41.453 42.059 0.030 0.000 0.899 196 L HN 0.086 nan 8.230 nan 0.000 0.433 197 R N -0.115 120.384 120.500 -0.001 0.000 2.148 197 R HA -0.144 4.191 4.340 -0.009 0.000 0.227 197 R C 2.009 178.258 176.300 -0.084 0.000 1.103 197 R CA 1.028 57.113 56.100 -0.025 0.000 0.983 197 R CB -0.117 30.184 30.300 0.003 0.000 0.874 197 R HN 0.463 nan 8.270 nan 0.000 0.451 198 E N -1.096 119.027 120.200 -0.127 0.000 2.285 198 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 198 E C 0.774 177.057 176.600 -0.528 0.000 0.997 198 E CA 0.880 57.105 56.400 -0.291 0.000 0.845 198 E CB 0.217 29.751 29.700 -0.277 0.000 0.782 198 E HN 0.514 nan 8.360 nan 0.000 0.491 199 H N -1.728 117.141 119.070 -0.335 0.000 3.241 199 H HA 0.214 4.765 4.556 -0.009 0.000 0.260 199 H C -0.731 174.478 175.328 -0.199 0.000 1.084 199 H CA -0.054 55.798 56.048 -0.327 0.000 1.203 199 H CB 1.335 30.752 29.762 -0.575 0.000 1.524 199 H HN -0.171 nan 8.280 nan 0.000 0.521 200 V N 1.501 121.378 119.914 -0.062 0.000 2.447 200 V HA 0.546 4.661 4.120 -0.009 0.000 0.292 200 V C -0.055 176.010 176.094 -0.049 0.000 1.021 200 V CA -1.198 61.078 62.300 -0.041 0.000 0.850 200 V CB 1.229 33.038 31.823 -0.025 0.000 1.005 200 V HN 0.372 nan 8.190 nan 0.000 0.426 201 A N 3.793 126.585 122.820 -0.048 0.000 2.546 201 A HA 0.322 4.636 4.320 -0.009 0.000 0.243 201 A C 1.216 178.774 177.584 -0.043 0.000 1.063 201 A CA 0.914 52.924 52.037 -0.046 0.000 0.757 201 A CB -0.397 18.579 19.000 -0.041 0.000 0.991 201 A HN 1.204 nan 8.150 nan 0.000 0.503 202 N N 0.280 118.954 118.700 -0.043 0.000 2.828 202 N HA -0.167 4.567 4.740 -0.009 0.000 0.248 202 N C 0.063 175.529 175.510 -0.073 0.000 1.044 202 N CA 0.765 53.786 53.050 -0.049 0.000 0.851 202 N CB -0.898 37.563 38.487 -0.044 0.000 1.136 202 N HN 0.706 nan 8.380 nan 0.000 0.572 203 V N 1.631 121.507 119.914 -0.062 0.000 2.673 203 V HA 0.050 4.164 4.120 -0.009 0.000 0.303 203 V C 0.275 176.323 176.094 -0.076 0.000 1.046 203 V CA 0.488 62.744 62.300 -0.073 0.000 1.126 203 V CB 0.951 32.763 31.823 -0.018 0.000 0.934 203 V HN 0.015 nan 8.190 nan 0.000 0.487 204 K N 7.073 127.383 120.400 -0.150 0.000 2.159 204 K HA 0.535 4.849 4.320 -0.009 0.000 0.266 204 K C -0.932 175.719 176.600 0.084 0.000 0.975 204 K CA -0.616 55.634 56.287 -0.062 0.000 0.865 204 K CB 1.956 34.373 32.500 -0.138 0.000 1.087 204 K HN 0.441 nan 8.250 nan 0.000 0.446 205 I N 3.065 123.711 120.570 0.127 0.000 2.355 205 I HA 0.243 4.408 4.170 -0.009 0.000 0.288 205 I C -0.277 175.929 176.117 0.148 0.000 0.999 205 I CA -0.970 60.448 61.300 0.196 0.000 1.163 205 I CB 1.290 39.414 38.000 0.206 0.000 1.316 205 I HN 0.143 nan 8.210 nan 0.000 0.454 206 V N 5.661 125.636 119.914 0.102 0.000 2.409 206 V HA 0.656 4.771 4.120 -0.009 0.000 0.291 206 V C 0.505 176.597 176.094 -0.004 0.000 1.020 206 V CA -0.731 61.600 62.300 0.051 0.000 0.848 206 V CB 1.644 33.461 31.823 -0.010 0.000 0.990 206 V HN 0.842 nan 8.190 nan 0.000 0.430 207 A N 4.046 126.901 122.820 0.057 0.000 2.310 207 A HA 0.881 5.196 4.320 -0.009 0.000 0.299 207 A C 0.251 177.861 177.584 0.044 0.000 1.147 207 A CA -0.162 51.900 52.037 0.043 0.000 0.818 207 A CB 0.955 20.009 19.000 0.089 0.000 1.096 207 A HN 1.306 nan 8.150 nan 0.000 0.495 208 A N 2.449 125.273 122.820 0.007 0.000 2.303 208 A HA 0.685 5.000 4.320 -0.009 0.000 0.320 208 A C -0.279 177.319 177.584 0.023 0.000 1.192 208 A CA -0.478 51.578 52.037 0.031 0.000 0.821 208 A CB 0.434 19.425 19.000 -0.014 0.000 1.188 208 A HN 0.953 nan 8.150 nan 0.000 0.492 209 E N 2.266 122.489 120.200 0.038 0.000 2.393 209 E HA 0.713 5.058 4.350 -0.009 0.000 0.273 209 E C -3.125 173.474 176.600 -0.003 0.000 0.918 209 E CA -2.341 54.062 56.400 0.004 0.000 0.773 209 E CB 1.981 31.678 29.700 -0.005 0.000 1.275 209 E HN 0.305 nan 8.360 nan 0.000 0.451 210 P HA 0.164 nan 4.420 nan 0.000 0.276 210 P C -0.759 176.526 177.300 -0.025 0.000 1.244 210 P CA -0.554 62.520 63.100 -0.043 0.000 0.801 210 P CB 0.553 32.211 31.700 -0.071 0.000 1.006 211 R N 0.550 121.040 120.500 -0.017 0.000 2.643 211 R HA 0.094 4.428 4.340 -0.009 0.000 0.270 211 R C 0.123 176.453 176.300 0.050 0.000 1.061 211 R CA -0.198 55.915 56.100 0.021 0.000 1.107 211 R CB -0.116 30.190 30.300 0.010 0.000 0.999 211 R HN 0.516 nan 8.270 nan 0.000 0.460 212 Y N 1.015 121.293 120.300 -0.036 0.000 2.729 212 Y HA -0.039 4.505 4.550 -0.009 0.000 0.331 212 Y C 1.405 177.284 175.900 -0.034 0.000 1.208 212 Y CA 1.696 59.777 58.100 -0.033 0.000 1.521 212 Y CB 0.386 38.829 38.460 -0.028 0.000 1.233 212 Y HN 0.934 nan 8.280 nan 0.000 0.539 213 G N 3.897 112.762 108.800 0.108 0.000 2.217 213 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.246 213 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.246 213 G C -0.019 174.889 174.900 0.014 0.000 0.990 213 G CA 0.115 45.277 45.100 0.104 0.000 0.627 213 G HN 0.603 nan 8.290 nan 0.000 0.522 214 E N 1.321 121.513 120.200 -0.013 0.000 2.267 214 E HA 0.483 4.827 4.350 -0.009 0.000 0.241 214 E C 0.841 177.385 176.600 -0.092 0.000 0.950 214 E CA -0.129 56.240 56.400 -0.052 0.000 0.776 214 E CB 0.756 30.428 29.700 -0.047 0.000 1.207 214 E HN 0.436 nan 8.360 nan 0.000 0.436 215 G N 1.341 110.071 108.800 -0.116 0.000 2.432 215 G HA2 0.216 4.170 3.960 -0.009 0.000 0.239 215 G HA3 0.216 4.170 3.960 -0.009 0.000 0.239 215 G C -0.082 174.682 174.900 -0.227 0.000 1.291 215 G CA -0.158 44.849 45.100 -0.155 0.000 0.863 215 G HN 0.273 nan 8.290 nan 0.000 0.560 216 V N 3.273 123.067 119.914 -0.200 0.000 2.483 216 V HA 0.205 4.320 4.120 -0.009 0.000 0.297 216 V C -0.716 175.293 176.094 -0.143 0.000 1.027 216 V CA -1.012 61.152 62.300 -0.227 0.000 0.855 216 V CB 1.158 32.901 31.823 -0.133 0.000 0.995 216 V HN 0.638 nan 8.190 nan 0.000 0.424 217 Y N 3.350 123.657 120.300 0.012 0.000 2.895 217 Y HA 0.242 4.786 4.550 -0.009 0.000 0.334 217 Y C 1.395 177.335 175.900 0.068 0.000 1.261 217 Y CA 1.107 59.255 58.100 0.080 0.000 1.560 217 Y CB -0.036 38.553 38.460 0.215 0.000 1.253 217 Y HN 1.002 nan 8.280 nan 0.000 0.582 218 A N 0.679 123.644 122.820 0.242 0.000 3.601 218 A HA -0.230 4.085 4.320 -0.009 0.000 0.266 218 A C -0.306 177.338 177.584 0.099 0.000 1.077 218 A CA 0.790 52.925 52.037 0.163 0.000 1.228 218 A CB -1.918 17.183 19.000 0.168 0.000 1.099 218 A HN 0.438 nan 8.150 nan 0.000 0.916 219 L N -0.719 120.542 121.223 0.063 0.000 2.334 219 L HA 0.808 5.142 4.340 -0.009 0.000 0.270 219 L C 0.590 177.461 176.870 0.003 0.000 1.018 219 L CA -0.120 54.733 54.840 0.022 0.000 0.811 219 L CB 1.504 43.559 42.059 -0.008 0.000 1.271 219 L HN 0.493 nan 8.230 nan 0.000 0.443 220 R N 1.656 122.145 120.500 -0.018 0.000 2.574 220 R HA 0.363 4.697 4.340 -0.009 0.000 0.288 220 R C -1.118 175.131 176.300 -0.086 0.000 1.004 220 R CA -0.617 55.454 56.100 -0.049 0.000 0.895 220 R CB 1.349 31.633 30.300 -0.028 0.000 1.191 220 R HN 0.722 nan 8.270 nan 0.000 0.444 221 N N 5.280 123.906 118.700 -0.123 0.000 2.422 221 N HA 0.093 4.827 4.740 -0.009 0.000 0.264 221 N C 0.520 175.928 175.510 -0.171 0.000 1.063 221 N CA -0.048 52.915 53.050 -0.144 0.000 0.959 221 N CB 1.167 39.544 38.487 -0.184 0.000 1.087 221 N HN 0.758 nan 8.380 nan 0.000 0.483 222 M N 1.752 121.256 119.600 -0.160 0.000 2.419 222 M HA -0.065 4.410 4.480 -0.009 0.000 0.264 222 M C 0.687 176.912 176.300 -0.125 0.000 1.082 222 M CA 0.678 55.867 55.300 -0.185 0.000 1.119 222 M CB 0.112 32.541 32.600 -0.284 0.000 1.398 222 M HN 0.502 nan 8.290 nan 0.000 0.453 223 D N 0.537 120.895 120.400 -0.070 0.000 2.084 223 D HA -0.191 4.444 4.640 -0.009 0.000 0.196 223 D C 1.713 177.999 176.300 -0.024 0.000 0.985 223 D CA 1.352 55.373 54.000 0.034 0.000 0.826 223 D CB -0.233 40.685 40.800 0.196 0.000 0.978 223 D HN 0.473 nan 8.370 nan 0.000 0.456 224 E N 0.530 120.516 120.200 -0.357 0.000 2.150 224 E HA -0.021 4.324 4.350 -0.009 0.000 0.193 224 E C 0.989 177.430 176.600 -0.265 0.000 0.985 224 E CA 0.519 56.514 56.400 -0.675 0.000 0.814 224 E CB 0.182 29.188 29.700 -1.157 0.000 0.752 224 E HN 0.129 nan 8.360 nan 0.000 0.466 225 G N -0.487 108.205 108.800 -0.180 0.000 2.667 225 G HA2 0.336 4.291 3.960 -0.009 0.000 0.310 225 G HA3 0.336 4.291 3.960 -0.009 0.000 0.310 225 G C -1.249 173.649 174.900 -0.003 0.000 1.259 225 G CA -0.843 44.209 45.100 -0.080 0.000 1.019 225 G HN 0.161 nan 8.290 nan 0.000 0.496 226 F N 0.783 120.667 119.950 -0.111 0.000 2.538 226 F HA 0.382 4.904 4.527 -0.009 0.000 0.371 226 F C 0.464 176.208 175.800 -0.093 0.000 1.087 226 F CA -0.319 57.628 58.000 -0.089 0.000 1.250 226 F CB 0.916 39.855 39.000 -0.102 0.000 1.110 226 F HN 0.122 nan 8.300 nan 0.000 0.570 227 V N 8.936 128.467 119.914 -0.638 0.000 2.427 227 V HA 0.174 4.289 4.120 -0.009 0.000 0.268 227 V C -1.876 173.900 176.094 -0.530 0.000 1.046 227 V CA -1.578 60.438 62.300 -0.473 0.000 0.970 227 V CB 0.430 32.055 31.823 -0.330 0.000 1.001 227 V HN 0.667 nan 8.190 nan 0.000 0.476 228 P HA 0.060 nan 4.420 nan 0.000 0.264 228 P C 0.542 177.892 177.300 0.084 0.000 1.183 228 P CA 0.049 63.191 63.100 0.070 0.000 0.763 228 P CB 0.626 32.444 31.700 0.197 0.000 0.807 229 E N 1.681 121.984 120.200 0.173 0.000 2.267 229 E HA -0.167 4.177 4.350 -0.009 0.000 0.197 229 E C 1.469 178.154 176.600 0.142 0.000 0.998 229 E CA 1.056 57.555 56.400 0.165 0.000 0.830 229 E CB -0.577 29.279 29.700 0.261 0.000 0.751 229 E HN 0.467 nan 8.360 nan 0.000 0.491 230 L N -0.261 121.053 121.223 0.152 0.000 2.362 230 L HA -0.099 4.236 4.340 -0.009 0.000 0.219 230 L C 0.754 177.700 176.870 0.128 0.000 1.134 230 L CA 0.073 54.986 54.840 0.121 0.000 0.807 230 L CB -0.269 41.858 42.059 0.113 0.000 0.927 230 L HN 0.204 nan 8.230 nan 0.000 0.447 231 Y N 1.814 122.130 120.300 0.026 0.000 2.544 231 Y HA 0.055 4.600 4.550 -0.009 0.000 0.330 231 Y C -0.051 175.856 175.900 0.012 0.000 1.136 231 Y CA -0.740 57.369 58.100 0.015 0.000 1.417 231 Y CB 0.257 38.713 38.460 -0.007 0.000 1.229 231 Y HN -0.071 nan 8.280 nan 0.000 0.532 232 D N 9.034 129.075 120.400 -0.598 0.000 2.462 232 D HA 0.285 4.919 4.640 -0.009 0.000 0.245 232 D C -2.055 173.739 176.300 -0.844 0.000 1.122 232 D CA -2.510 51.169 54.000 -0.536 0.000 0.864 232 D CB 1.860 42.516 40.800 -0.241 0.000 1.098 232 D HN 0.322 nan 8.370 nan 0.000 0.541 233 P HA -0.107 nan 4.420 nan 0.000 0.220 233 P C 0.971 178.161 177.300 -0.185 0.000 1.148 233 P CA 0.736 63.548 63.100 -0.480 0.000 0.803 233 P CB 0.574 32.215 31.700 -0.098 0.000 0.782 234 E N -0.531 119.576 120.200 -0.155 0.000 2.209 234 E HA -0.141 4.203 4.350 -0.009 0.000 0.196 234 E C 1.912 178.480 176.600 -0.052 0.000 0.993 234 E CA 0.666 57.020 56.400 -0.076 0.000 0.819 234 E CB -0.268 29.393 29.700 -0.066 0.000 0.745 234 E HN 0.197 nan 8.360 nan 0.000 0.477 235 I N 0.631 121.155 120.570 -0.076 0.000 2.315 235 I HA -0.130 4.034 4.170 -0.009 0.000 0.248 235 I C 0.956 177.094 176.117 0.035 0.000 1.117 235 I CA 0.610 61.901 61.300 -0.016 0.000 1.404 235 I CB -0.712 37.280 38.000 -0.014 0.000 1.071 235 I HN 0.062 nan 8.210 nan 0.000 0.419 236 L N 1.001 122.253 121.223 0.048 0.000 2.397 236 L HA 0.093 4.428 4.340 -0.009 0.000 0.271 236 L C 1.637 178.557 176.870 0.085 0.000 1.148 236 L CA 0.618 55.518 54.840 0.100 0.000 0.825 236 L CB 0.705 42.853 42.059 0.148 0.000 1.117 236 L HN 0.203 nan 8.230 nan 0.000 0.456 237 T N -1.200 113.412 114.554 0.096 0.000 3.037 237 T HA 0.587 4.932 4.350 -0.009 0.000 0.251 237 T C 0.449 175.217 174.700 0.113 0.000 1.079 237 T CA 0.394 62.547 62.100 0.088 0.000 1.067 237 T CB 0.313 69.226 68.868 0.076 0.000 0.948 237 T HN 0.629 nan 8.240 nan 0.000 0.496 238 A N 0.689 123.592 122.820 0.139 0.000 2.594 238 A HA 0.772 5.086 4.320 -0.009 0.000 0.296 238 A C -1.239 176.462 177.584 0.196 0.000 1.061 238 A CA -1.088 51.055 52.037 0.177 0.000 0.689 238 A CB 1.467 20.607 19.000 0.232 0.000 1.280 238 A HN 0.273 nan 8.150 nan 0.000 0.406 239 R N 0.904 121.529 120.500 0.209 0.000 2.561 239 R HA 0.663 4.997 4.340 -0.009 0.000 0.297 239 R C -2.193 174.264 176.300 0.262 0.000 0.969 239 R CA -0.409 55.814 56.100 0.205 0.000 0.879 239 R CB 1.253 31.629 30.300 0.127 0.000 1.178 239 R HN 0.692 nan 8.270 nan 0.000 0.445 240 Y N 1.213 121.531 120.300 0.029 0.000 2.350 240 Y HA 0.362 4.907 4.550 -0.009 0.000 0.338 240 Y C -0.197 175.721 175.900 0.030 0.000 0.961 240 Y CA -0.349 57.772 58.100 0.034 0.000 1.100 240 Y CB 2.552 41.035 38.460 0.039 0.000 1.179 240 Y HN 0.524 nan 8.280 nan 0.000 0.454 241 S N 2.646 118.407 115.700 0.101 0.000 2.562 241 S HA 0.652 5.116 4.470 -0.009 0.000 0.275 241 S C -0.746 173.902 174.600 0.080 0.000 1.281 241 S CA -0.607 57.633 58.200 0.066 0.000 1.045 241 S CB 0.732 63.946 63.200 0.023 0.000 0.962 241 S HN 0.346 nan 8.310 nan 0.000 0.503 242 V N 2.417 122.351 119.914 0.034 0.000 2.577 242 V HA 0.576 4.690 4.120 -0.009 0.000 0.303 242 V C 0.708 176.746 176.094 -0.094 0.000 1.042 242 V CA -0.912 61.368 62.300 -0.035 0.000 0.872 242 V CB 1.645 33.455 31.823 -0.021 0.000 0.998 242 V HN 0.946 nan 8.190 nan 0.000 0.423 243 G N 2.249 110.965 108.800 -0.140 0.000 2.569 243 G HA2 0.456 4.411 3.960 -0.009 0.000 0.249 243 G HA3 0.456 4.411 3.960 -0.009 0.000 0.249 243 G C 1.090 175.902 174.900 -0.147 0.000 1.216 243 G CA 0.215 45.242 45.100 -0.123 0.000 0.845 243 G HN 1.095 nan 8.290 nan 0.000 0.568 244 A N 0.711 123.457 122.820 -0.124 0.000 1.917 244 A HA -0.075 4.239 4.320 -0.009 0.000 0.219 244 A C 2.541 180.045 177.584 -0.134 0.000 1.182 244 A CA 2.087 54.044 52.037 -0.133 0.000 0.633 244 A CB -0.610 18.317 19.000 -0.121 0.000 0.819 244 A HN 0.595 nan 8.150 nan 0.000 0.448 245 V N 0.552 120.394 119.914 -0.121 0.000 2.358 245 V HA -0.230 3.884 4.120 -0.009 0.000 0.246 245 V C 2.149 178.161 176.094 -0.135 0.000 1.047 245 V CA 2.204 64.437 62.300 -0.111 0.000 1.035 245 V CB -0.777 30.994 31.823 -0.087 0.000 0.658 245 V HN 0.522 nan 8.190 nan 0.000 0.452 246 D N 0.461 120.743 120.400 -0.196 0.000 2.144 246 D HA -0.122 4.513 4.640 -0.009 0.000 0.199 246 D C 2.244 178.421 176.300 -0.205 0.000 0.984 246 D CA 1.623 55.455 54.000 -0.280 0.000 0.834 246 D CB -0.173 40.197 40.800 -0.716 0.000 0.955 246 D HN 0.451 nan 8.370 nan 0.000 0.465 247 A N 0.819 123.526 122.820 -0.190 0.000 1.902 247 A HA -0.130 4.185 4.320 -0.009 0.000 0.217 247 A C 2.578 180.083 177.584 -0.132 0.000 1.181 247 A CA 1.167 53.122 52.037 -0.136 0.000 0.623 247 A CB -0.734 18.183 19.000 -0.139 0.000 0.818 247 A HN 0.133 nan 8.150 nan 0.000 0.443 248 V N 1.383 121.207 119.914 -0.150 0.000 2.307 248 V HA -0.288 3.827 4.120 -0.009 0.000 0.245 248 V C 2.761 178.775 176.094 -0.134 0.000 1.045 248 V CA 2.294 64.490 62.300 -0.173 0.000 1.024 248 V CB -0.956 30.768 31.823 -0.164 0.000 0.651 248 V HN 0.829 nan 8.190 nan 0.000 0.449 249 R N 0.266 120.708 120.500 -0.097 0.000 2.096 249 R HA -0.164 4.170 4.340 -0.009 0.000 0.235 249 R C 2.245 178.525 176.300 -0.034 0.000 1.127 249 R CA 1.353 57.416 56.100 -0.062 0.000 0.968 249 R CB -0.481 29.792 30.300 -0.045 0.000 0.861 249 R HN 0.287 nan 8.270 nan 0.000 0.440 250 R N 0.736 121.224 120.500 -0.019 0.000 2.090 250 R HA 0.023 4.358 4.340 -0.009 0.000 0.228 250 R C 2.218 178.520 176.300 0.004 0.000 1.110 250 R CA 1.663 57.770 56.100 0.012 0.000 0.973 250 R CB -1.250 29.076 30.300 0.042 0.000 0.869 250 R HN 0.322 nan 8.270 nan 0.000 0.440 251 T N 1.419 115.957 114.554 -0.026 0.000 2.720 251 T HA -0.119 4.225 4.350 -0.009 0.000 0.268 251 T C 1.924 176.669 174.700 0.075 0.000 1.037 251 T CA 1.427 63.529 62.100 0.003 0.000 1.144 251 T CB -0.071 68.743 68.868 -0.091 0.000 0.864 251 T HN 0.298 nan 8.240 nan 0.000 0.444 252 R N 0.682 121.197 120.500 0.025 0.000 2.066 252 R HA -0.044 4.290 4.340 -0.009 0.000 0.232 252 R C 2.602 178.950 176.300 0.079 0.000 1.131 252 R CA 1.389 57.532 56.100 0.071 0.000 0.955 252 R CB -0.290 30.009 30.300 -0.002 0.000 0.851 252 R HN 0.524 nan 8.270 nan 0.000 0.432 253 E N 0.901 121.125 120.200 0.041 0.000 2.097 253 E HA -0.234 4.111 4.350 -0.009 0.000 0.196 253 E C 1.916 178.567 176.600 0.085 0.000 1.000 253 E CA 1.065 57.498 56.400 0.054 0.000 0.804 253 E CB 0.006 29.721 29.700 0.026 0.000 0.740 253 E HN 0.098 nan 8.360 nan 0.000 0.454 254 L N 0.297 121.562 121.223 0.070 0.000 2.046 254 L HA -0.116 4.218 4.340 -0.009 0.000 0.208 254 L C 2.355 179.271 176.870 0.076 0.000 1.077 254 L CA 1.445 56.321 54.840 0.060 0.000 0.747 254 L CB -0.605 41.487 42.059 0.054 0.000 0.896 254 L HN 0.146 nan 8.230 nan 0.000 0.432 255 V N -1.280 118.705 119.914 0.119 0.000 2.453 255 V HA -0.267 3.847 4.120 -0.009 0.000 0.247 255 V C 2.526 178.666 176.094 0.077 0.000 1.048 255 V CA 1.880 64.243 62.300 0.105 0.000 1.049 255 V CB -0.420 31.491 31.823 0.147 0.000 0.672 255 V HN 0.776 nan 8.190 nan 0.000 0.457 256 H N 0.022 119.095 119.070 0.005 0.000 2.353 256 H HA -0.106 4.445 4.556 -0.009 0.000 0.300 256 H C 2.176 177.490 175.328 -0.022 0.000 1.090 256 H CA 2.594 58.634 56.048 -0.013 0.000 1.327 256 H CB -0.044 29.715 29.762 -0.006 0.000 1.383 256 H HN 0.477 nan 8.280 nan 0.000 0.508 257 T N -0.522 114.061 114.554 0.049 0.000 3.039 257 T HA 0.055 4.399 4.350 -0.009 0.000 0.250 257 T C 1.170 175.833 174.700 -0.062 0.000 1.052 257 T CA 0.750 62.838 62.100 -0.020 0.000 1.125 257 T CB 0.348 69.234 68.868 0.029 0.000 0.908 257 T HN 0.307 nan 8.240 nan 0.000 0.473 258 E N 0.026 120.201 120.200 -0.041 0.000 2.539 258 E HA 0.273 4.618 4.350 -0.009 0.000 0.215 258 E C 1.361 177.935 176.600 -0.043 0.000 0.965 258 E CA 0.384 56.748 56.400 -0.061 0.000 1.019 258 E CB 0.915 30.580 29.700 -0.058 0.000 1.059 258 E HN 0.476 nan 8.360 nan 0.000 0.496 259 G N 2.204 110.989 108.800 -0.024 0.000 2.143 259 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.248 259 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.248 259 G C 0.270 175.183 174.900 0.023 0.000 0.991 259 G CA 0.310 45.400 45.100 -0.017 0.000 0.689 259 G HN 0.241 nan 8.290 nan 0.000 0.522 260 I N 0.620 121.217 120.570 0.045 0.000 2.312 260 I HA 0.418 4.582 4.170 -0.009 0.000 0.290 260 I C -0.091 176.109 176.117 0.137 0.000 1.008 260 I CA -1.030 60.316 61.300 0.076 0.000 1.226 260 I CB 0.973 39.004 38.000 0.051 0.000 1.371 260 I HN 0.052 nan 8.210 nan 0.000 0.468 261 F N 8.021 127.931 119.950 -0.066 0.000 2.334 261 F HA 0.685 5.206 4.527 -0.010 0.000 0.365 261 F C 0.158 175.895 175.800 -0.104 0.000 1.124 261 F CA -1.043 56.873 58.000 -0.141 0.000 1.166 261 F CB 0.108 38.916 39.000 -0.320 0.000 1.355 261 F HN 0.433 nan 8.300 nan 0.000 0.532 262 A N 3.678 126.433 122.820 -0.109 0.000 2.322 262 A HA 0.830 5.145 4.320 -0.009 0.000 0.327 262 A C 0.267 177.764 177.584 -0.146 0.000 1.134 262 A CA -0.283 51.674 52.037 -0.133 0.000 0.831 262 A CB 0.541 19.528 19.000 -0.021 0.000 1.288 262 A HN 0.861 nan 8.150 nan 0.000 0.472 263 G N -0.869 107.859 108.800 -0.121 0.000 2.588 263 G HA2 0.419 4.374 3.960 -0.009 0.000 0.281 263 G HA3 0.419 4.374 3.960 -0.009 0.000 0.281 263 G C 0.882 175.543 174.900 -0.399 0.000 1.236 263 G CA 0.100 45.012 45.100 -0.312 0.000 0.969 263 G HN 1.347 nan 8.290 nan 0.000 0.504 264 I N -1.476 118.652 120.570 -0.737 0.000 2.546 264 I HA -0.049 4.115 4.170 -0.009 0.000 0.255 264 I C 2.486 178.474 176.117 -0.216 0.000 1.163 264 I CA 1.808 62.878 61.300 -0.383 0.000 1.457 264 I CB -0.065 37.748 38.000 -0.311 0.000 1.092 264 I HN 0.385 nan 8.210 nan 0.000 0.434 265 S N 0.375 115.968 115.700 -0.177 0.000 2.399 265 S HA -0.166 4.298 4.470 -0.009 0.000 0.231 265 S C 1.843 176.402 174.600 -0.068 0.000 1.022 265 S CA 1.702 59.855 58.200 -0.079 0.000 0.983 265 S CB -1.393 61.793 63.200 -0.023 0.000 0.803 265 S HN 0.583 nan 8.310 nan 0.000 0.480 266 T N 1.663 116.171 114.554 -0.075 0.000 2.867 266 T HA 0.092 4.437 4.350 -0.009 0.000 0.268 266 T C 2.002 176.678 174.700 -0.042 0.000 1.057 266 T CA 1.191 63.262 62.100 -0.047 0.000 1.136 266 T CB -1.014 67.833 68.868 -0.034 0.000 0.874 266 T HN 0.642 nan 8.240 nan 0.000 0.466 267 G N 1.268 110.033 108.800 -0.059 0.000 2.440 267 G HA2 -0.098 3.857 3.960 -0.009 0.000 0.218 267 G HA3 -0.098 3.857 3.960 -0.009 0.000 0.218 267 G C 1.806 176.695 174.900 -0.018 0.000 1.154 267 G CA 0.916 45.990 45.100 -0.044 0.000 0.767 267 G HN 0.574 nan 8.290 nan 0.000 0.552 268 A N 0.026 122.824 122.820 -0.038 0.000 1.898 268 A HA 0.118 4.432 4.320 -0.009 0.000 0.216 268 A C 2.612 180.204 177.584 0.014 0.000 1.181 268 A CA 1.733 53.765 52.037 -0.009 0.000 0.620 268 A CB -0.623 18.357 19.000 -0.034 0.000 0.819 268 A HN 0.249 nan 8.150 nan 0.000 0.442 269 V N -0.281 119.617 119.914 -0.027 0.000 2.287 269 V HA -0.250 3.864 4.120 -0.009 0.000 0.248 269 V C 2.506 178.566 176.094 -0.058 0.000 1.053 269 V CA 2.062 64.325 62.300 -0.061 0.000 1.027 269 V CB -0.768 31.008 31.823 -0.078 0.000 0.646 269 V HN 0.580 nan 8.190 nan 0.000 0.447 270 L N -0.343 120.865 121.223 -0.026 0.000 2.083 270 L HA -0.192 4.142 4.340 -0.009 0.000 0.209 270 L C 2.419 179.282 176.870 -0.012 0.000 1.083 270 L CA 2.342 57.169 54.840 -0.021 0.000 0.752 270 L CB -0.851 41.207 42.059 -0.002 0.000 0.899 270 L HN 0.513 nan 8.230 nan 0.000 0.433 271 H N -0.698 118.338 119.070 -0.055 0.000 2.321 271 H HA -0.105 4.445 4.556 -0.009 0.000 0.300 271 H C 2.094 177.389 175.328 -0.055 0.000 1.087 271 H CA 1.861 57.890 56.048 -0.031 0.000 1.319 271 H CB -0.081 29.679 29.762 -0.003 0.000 1.379 271 H HN 0.423 nan 8.280 nan 0.000 0.501 272 A N 0.687 123.469 122.820 -0.063 0.000 1.902 272 A HA -0.080 4.235 4.320 -0.009 0.000 0.217 272 A C 2.606 179.898 177.584 -0.487 0.000 1.181 272 A CA 1.749 53.557 52.037 -0.382 0.000 0.623 272 A CB -1.345 17.455 19.000 -0.333 0.000 0.818 272 A HN 0.610 nan 8.150 nan 0.000 0.443 273 A N -0.343 122.307 122.820 -0.283 0.000 1.902 273 A HA -0.045 4.270 4.320 -0.009 0.000 0.217 273 A C 2.170 179.630 177.584 -0.206 0.000 1.181 273 A CA 1.543 53.442 52.037 -0.229 0.000 0.623 273 A CB -0.607 18.314 19.000 -0.132 0.000 0.818 273 A HN 0.467 nan 8.150 nan 0.000 0.443 274 L N -0.735 120.381 121.223 -0.178 0.000 2.093 274 L HA -0.081 4.253 4.340 -0.009 0.000 0.208 274 L C 2.810 179.581 176.870 -0.165 0.000 1.085 274 L CA 0.920 55.672 54.840 -0.147 0.000 0.755 274 L CB -0.674 41.309 42.059 -0.127 0.000 0.904 274 L HN 0.489 nan 8.230 nan 0.000 0.435 275 G N -0.409 108.258 108.800 -0.221 0.000 2.421 275 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.216 275 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.216 275 G C 1.587 176.437 174.900 -0.083 0.000 1.171 275 G CA 0.929 45.969 45.100 -0.100 0.000 0.775 275 G HN 0.180 nan 8.290 nan 0.000 0.543 276 V N 1.605 121.374 119.914 -0.242 0.000 2.343 276 V HA -0.089 4.025 4.120 -0.009 0.000 0.247 276 V C 3.141 179.115 176.094 -0.201 0.000 1.051 276 V CA 2.037 64.197 62.300 -0.232 0.000 1.036 276 V CB -1.067 30.521 31.823 -0.390 0.000 0.654 276 V HN 0.447 nan 8.190 nan 0.000 0.451 277 G N -0.423 108.269 108.800 -0.180 0.000 2.418 277 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.217 277 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.217 277 G C 1.766 176.629 174.900 -0.061 0.000 1.158 277 G CA 1.036 46.069 45.100 -0.112 0.000 0.771 277 G HN 0.614 nan 8.290 nan 0.000 0.545 278 A N 0.808 123.596 122.820 -0.053 0.000 1.933 278 A HA 0.165 4.479 4.320 -0.009 0.000 0.218 278 A C 2.679 180.256 177.584 -0.011 0.000 1.175 278 A CA 2.071 54.093 52.037 -0.026 0.000 0.628 278 A CB -0.963 18.021 19.000 -0.026 0.000 0.814 278 A HN 0.510 nan 8.150 nan 0.000 0.444 279 G N -0.527 108.268 108.800 -0.007 0.000 2.404 279 G HA2 0.033 3.987 3.960 -0.009 0.000 0.215 279 G HA3 0.033 3.987 3.960 -0.009 0.000 0.215 279 G C 1.765 176.670 174.900 0.009 0.000 1.174 279 G CA 1.366 46.472 45.100 0.011 0.000 0.780 279 G HN 0.777 nan 8.290 nan 0.000 0.537 280 A N 0.375 123.191 122.820 -0.007 0.000 1.908 280 A HA 0.008 4.322 4.320 -0.009 0.000 0.218 280 A C 2.368 179.956 177.584 0.006 0.000 1.181 280 A CA 1.737 53.778 52.037 0.007 0.000 0.627 280 A CB -0.480 18.519 19.000 -0.003 0.000 0.818 280 A HN 0.392 nan 8.150 nan 0.000 0.445 281 L N -0.362 120.861 121.223 -0.000 0.000 2.017 281 L HA -0.051 4.283 4.340 -0.009 0.000 0.208 281 L C 2.775 179.648 176.870 0.005 0.000 1.073 281 L CA 2.168 57.010 54.840 0.004 0.000 0.745 281 L CB -0.802 41.260 42.059 0.004 0.000 0.894 281 L HN 0.352 nan 8.230 nan 0.000 0.432 282 A N -0.752 122.071 122.820 0.005 0.000 1.933 282 A HA -0.095 4.220 4.320 -0.009 0.000 0.218 282 A C 2.298 179.887 177.584 0.008 0.000 1.175 282 A CA 1.647 53.689 52.037 0.007 0.000 0.628 282 A CB -1.021 17.984 19.000 0.008 0.000 0.814 282 A HN 0.522 nan 8.150 nan 0.000 0.444 283 A N -1.756 121.071 122.820 0.011 0.000 2.206 283 A HA 0.395 4.710 4.320 -0.009 0.000 0.211 283 A C 1.818 179.406 177.584 0.008 0.000 1.158 283 A CA 1.216 53.261 52.037 0.013 0.000 0.761 283 A CB -0.987 18.026 19.000 0.021 0.000 0.801 283 A HN 1.917 nan 8.150 nan 0.000 0.473 284 G N -0.322 108.481 108.800 0.004 0.000 2.176 284 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.252 284 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.252 284 G C -0.239 174.656 174.900 -0.009 0.000 1.024 284 G CA 0.371 45.469 45.100 -0.003 0.000 0.755 284 G HN 0.567 nan 8.290 nan 0.000 0.507 285 E N -0.236 119.963 120.200 -0.001 0.000 2.242 285 E HA 0.383 4.727 4.350 -0.009 0.000 0.275 285 E C 0.439 177.029 176.600 -0.017 0.000 1.002 285 E CA -0.893 55.508 56.400 0.000 0.000 0.841 285 E CB 1.318 31.037 29.700 0.031 0.000 1.109 285 E HN 0.226 nan 8.360 nan 0.000 0.394 286 R N 1.057 121.530 120.500 -0.045 0.000 2.390 286 R HA 0.471 4.806 4.340 -0.009 0.000 0.291 286 R C -1.154 175.148 176.300 0.004 0.000 1.070 286 R CA -0.031 56.007 56.100 -0.104 0.000 1.014 286 R CB 0.767 30.951 30.300 -0.192 0.000 1.007 286 R HN 0.598 nan 8.270 nan 0.000 0.466 287 A N 3.883 126.738 122.820 0.058 0.000 2.488 287 A HA 0.379 4.693 4.320 -0.009 0.000 0.298 287 A C -1.552 176.195 177.584 0.271 0.000 1.044 287 A CA -0.772 51.372 52.037 0.179 0.000 0.693 287 A CB 1.602 20.678 19.000 0.127 0.000 1.272 287 A HN 0.714 nan 8.150 nan 0.000 0.402 288 D N 2.541 123.130 120.400 0.314 0.000 2.440 288 D HA 0.397 5.032 4.640 -0.009 0.000 0.252 288 D C -1.062 175.467 176.300 0.381 0.000 1.180 288 D CA 0.176 54.411 54.000 0.392 0.000 0.894 288 D CB 1.356 42.360 40.800 0.340 0.000 1.111 288 D HN 0.455 nan 8.370 nan 0.000 0.544 289 I N 1.982 122.781 120.570 0.382 0.000 2.328 289 I HA 0.347 4.511 4.170 -0.009 0.000 0.287 289 I C 0.424 176.744 176.117 0.337 0.000 1.012 289 I CA -0.599 60.871 61.300 0.284 0.000 1.195 289 I CB 1.610 39.666 38.000 0.093 0.000 1.350 289 I HN 0.225 nan 8.210 nan 0.000 0.464 290 A N 7.812 130.826 122.820 0.323 0.000 2.301 290 A HA 0.802 5.116 4.320 -0.009 0.000 0.298 290 A C -0.584 177.118 177.584 0.196 0.000 1.185 290 A CA -0.375 51.859 52.037 0.329 0.000 0.830 290 A CB 0.526 19.736 19.000 0.350 0.000 1.112 290 A HN 0.686 nan 8.150 nan 0.000 0.508 291 L N 1.109 122.416 121.223 0.140 0.000 2.388 291 L HA 0.831 5.165 4.340 -0.009 0.000 0.264 291 L C -0.739 176.153 176.870 0.038 0.000 0.998 291 L CA -0.859 53.974 54.840 -0.012 0.000 0.817 291 L CB 1.609 43.655 42.059 -0.022 0.000 1.338 291 L HN 0.264 nan 8.230 nan 0.000 0.414 292 V N 2.874 122.766 119.914 -0.037 0.000 2.461 292 V HA 0.348 4.463 4.120 -0.009 0.000 0.275 292 V C 0.109 176.219 176.094 0.027 0.000 1.047 292 V CA -0.466 61.860 62.300 0.044 0.000 0.955 292 V CB 1.452 33.302 31.823 0.046 0.000 0.988 292 V HN 0.611 nan 8.190 nan 0.000 0.471 293 V N 5.499 125.447 119.914 0.056 0.000 2.304 293 V HA 0.306 4.421 4.120 -0.009 0.000 0.262 293 V C 1.084 177.209 176.094 0.053 0.000 1.061 293 V CA 0.342 62.668 62.300 0.043 0.000 0.872 293 V CB 0.595 32.448 31.823 0.049 0.000 1.077 293 V HN 1.031 nan 8.190 nan 0.000 0.480 294 A N 3.919 126.767 122.820 0.045 0.000 2.021 294 A HA 0.166 4.481 4.320 -0.009 0.000 0.216 294 A C 0.797 178.425 177.584 0.074 0.000 1.163 294 A CA 1.216 53.291 52.037 0.063 0.000 0.676 294 A CB -0.064 18.971 19.000 0.059 0.000 0.818 294 A HN 0.845 nan 8.150 nan 0.000 0.453 295 D N -3.063 117.382 120.400 0.075 0.000 2.692 295 D HA 0.543 5.178 4.640 -0.009 0.000 0.290 295 D C -0.537 175.802 176.300 0.065 0.000 1.281 295 D CA 0.081 54.139 54.000 0.097 0.000 0.804 295 D CB 0.815 41.704 40.800 0.148 0.000 1.331 295 D HN 0.204 nan 8.370 nan 0.000 0.432 296 A N -0.841 122.013 122.820 0.057 0.000 2.252 296 A HA 0.661 4.976 4.320 -0.009 0.000 0.305 296 A C 1.358 178.764 177.584 -0.297 0.000 1.097 296 A CA -0.084 51.880 52.037 -0.121 0.000 0.849 296 A CB 0.439 19.452 19.000 0.023 0.000 1.142 296 A HN 0.756 nan 8.150 nan 0.000 0.499 297 G N -1.348 106.758 108.800 -1.157 0.000 2.534 297 G HA2 -0.100 3.855 3.960 -0.009 0.000 0.217 297 G HA3 -0.100 3.855 3.960 -0.009 0.000 0.217 297 G C 1.001 175.378 174.900 -0.872 0.000 1.128 297 G CA 0.654 44.868 45.100 -1.476 0.000 0.784 297 G HN 0.796 nan 8.290 nan 0.000 0.542 298 W N 1.647 122.664 121.300 -0.470 0.000 2.302 298 W HA -0.156 4.498 4.660 -0.010 0.000 0.320 298 W C 2.765 179.219 176.519 -0.110 0.000 1.241 298 W CA 1.598 58.892 57.345 -0.084 0.000 1.264 298 W CB -0.058 29.387 29.460 -0.025 0.000 1.154 298 W HN 0.289 nan 8.180 nan 0.000 0.483 299 K N -0.665 119.715 120.400 -0.034 0.000 2.439 299 K HA -0.115 4.200 4.320 -0.009 0.000 0.197 299 K C 0.977 177.334 176.600 -0.404 0.000 1.041 299 K CA 1.220 57.342 56.287 -0.275 0.000 0.970 299 K CB -0.689 31.537 32.500 -0.456 0.000 0.773 299 K HN 0.238 nan 8.250 nan 0.000 0.479 300 Y N 1.013 121.336 120.300 0.038 0.000 2.462 300 Y HA 0.143 4.687 4.550 -0.010 0.000 0.261 300 Y C 1.463 177.519 175.900 0.260 0.000 1.146 300 Y CA -0.471 57.703 58.100 0.124 0.000 1.283 300 Y CB 0.066 38.672 38.460 0.244 0.000 1.090 300 Y HN -0.038 nan 8.280 nan 0.000 0.526 301 L N -0.927 120.463 121.223 0.279 0.000 2.201 301 L HA -0.061 4.274 4.340 -0.009 0.000 0.212 301 L C 2.082 179.090 176.870 0.229 0.000 1.105 301 L CA 1.532 56.540 54.840 0.280 0.000 0.775 301 L CB -1.739 40.410 42.059 0.150 0.000 0.913 301 L HN 0.151 nan 8.230 nan 0.000 0.440 302 S N -2.275 113.522 115.700 0.160 0.000 2.595 302 S HA -0.106 4.358 4.470 -0.009 0.000 0.235 302 S C 1.614 176.293 174.600 0.131 0.000 0.974 302 S CA 1.030 59.301 58.200 0.119 0.000 0.942 302 S CB -0.874 62.369 63.200 0.072 0.000 0.766 302 S HN 0.517 nan 8.310 nan 0.000 0.536 303 T N 0.118 114.782 114.554 0.184 0.000 3.129 303 T HA 0.459 4.803 4.350 -0.009 0.000 0.267 303 T C 1.301 176.100 174.700 0.164 0.000 1.018 303 T CA 0.562 62.773 62.100 0.186 0.000 0.903 303 T CB -0.810 68.216 68.868 0.262 0.000 1.067 303 T HN 0.834 nan 8.240 nan 0.000 0.549 304 G N 1.114 110.011 108.800 0.161 0.000 2.205 304 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.269 304 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.269 304 G C 1.104 176.062 174.900 0.097 0.000 0.977 304 G CA 0.430 45.604 45.100 0.125 0.000 0.652 304 G HN 0.837 nan 8.290 nan 0.000 0.539 305 A N -1.311 121.564 122.820 0.091 0.000 2.209 305 A HA 0.430 4.745 4.320 -0.009 0.000 0.212 305 A C 1.660 179.043 177.584 -0.336 0.000 1.158 305 A CA 1.781 53.738 52.037 -0.134 0.000 0.742 305 A CB -0.232 18.634 19.000 -0.223 0.000 0.790 305 A HN 0.712 nan 8.150 nan 0.000 0.472 306 Y N -1.581 118.767 120.300 0.080 0.000 2.444 306 Y HA 0.540 5.084 4.550 -0.009 0.000 0.252 306 Y C 1.197 177.113 175.900 0.028 0.000 1.091 306 Y CA 0.124 58.264 58.100 0.065 0.000 1.276 306 Y CB 0.290 38.813 38.460 0.104 0.000 1.170 306 Y HN 0.280 nan 8.280 nan 0.000 0.517 307 A N -0.165 122.744 122.820 0.147 0.000 2.350 307 A HA 0.790 5.105 4.320 -0.009 0.000 0.318 307 A C 0.623 178.233 177.584 0.044 0.000 1.132 307 A CA -0.109 51.976 52.037 0.081 0.000 0.811 307 A CB 0.517 19.564 19.000 0.079 0.000 1.313 307 A HN 0.529 nan 8.150 nan 0.000 0.454 308 G N -0.194 108.622 108.800 0.026 0.000 2.681 308 G HA2 0.220 4.174 3.960 -0.009 0.000 0.220 308 G HA3 0.220 4.174 3.960 -0.009 0.000 0.220 308 G C 0.295 175.194 174.900 -0.001 0.000 1.353 308 G CA 0.302 45.410 45.100 0.013 0.000 0.872 308 G HN 2.355 nan 8.290 nan 0.000 0.557 309 S N -0.876 114.821 115.700 -0.005 0.000 2.632 309 S HA 0.619 5.084 4.470 -0.009 0.000 0.271 309 S C 1.739 176.325 174.600 -0.023 0.000 1.260 309 S CA 0.018 58.209 58.200 -0.015 0.000 1.010 309 S CB 1.509 64.702 63.200 -0.012 0.000 0.965 309 S HN 1.057 nan 8.310 nan 0.000 0.534 310 L N 0.797 122.001 121.223 -0.033 0.000 2.131 310 L HA -0.093 4.242 4.340 -0.009 0.000 0.210 310 L C 2.047 178.894 176.870 -0.038 0.000 1.092 310 L CA 1.310 56.124 54.840 -0.044 0.000 0.759 310 L CB -0.669 41.361 42.059 -0.049 0.000 0.903 310 L HN 0.657 nan 8.230 nan 0.000 0.435 311 D N 0.089 120.472 120.400 -0.029 0.000 2.104 311 D HA -0.193 4.442 4.640 -0.009 0.000 0.194 311 D C 1.847 178.135 176.300 -0.019 0.000 0.994 311 D CA 1.248 55.233 54.000 -0.024 0.000 0.830 311 D CB -0.189 40.600 40.800 -0.018 0.000 0.959 311 D HN 0.243 nan 8.370 nan 0.000 0.452 312 D N 0.359 120.752 120.400 -0.012 0.000 2.178 312 D HA -0.028 4.606 4.640 -0.009 0.000 0.201 312 D C 0.975 177.274 176.300 -0.001 0.000 0.980 312 D CA 0.638 54.636 54.000 -0.003 0.000 0.842 312 D CB -0.217 40.586 40.800 0.004 0.000 0.948 312 D HN 0.141 nan 8.370 nan 0.000 0.472 313 A N 0.000 122.812 122.820 -0.014 0.000 2.254 313 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 313 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 313 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486