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 1tnb_1_L DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.922 176.870 0.087 0.000 1.165 18 L CA 0.000 54.876 54.840 0.059 0.000 0.813 18 L CB 0.000 42.085 42.059 0.044 0.000 0.961 19 D N -0.274 120.178 120.400 0.086 0.000 2.326 19 D HA 0.370 5.012 4.640 0.002 0.000 0.248 19 D C -0.865 175.552 176.300 0.195 0.000 1.001 19 D CA -0.329 53.745 54.000 0.124 0.000 0.961 19 D CB 1.710 42.554 40.800 0.074 0.000 1.183 19 D HN 0.187 nan 8.370 nan 0.000 0.502 20 F N 0.919 120.911 119.950 0.070 0.000 2.390 20 F HA 0.263 4.791 4.527 0.002 0.000 0.361 20 F C -0.407 175.436 175.800 0.072 0.000 1.124 20 F CA -1.279 56.795 58.000 0.124 0.000 1.149 20 F CB 0.493 39.577 39.000 0.140 0.000 1.160 20 F HN 0.116 nan 8.300 nan 0.000 0.501 21 L N 7.848 128.807 121.223 -0.439 0.000 2.533 21 L HA 0.185 4.526 4.340 0.002 0.000 0.239 21 L C 1.958 178.317 176.870 -0.851 0.000 1.376 21 L CA 0.461 54.950 54.840 -0.584 0.000 1.240 21 L CB -1.252 40.451 42.059 -0.592 0.000 1.487 21 L HN 0.699 nan 8.230 nan 0.000 0.419 22 R N 0.255 120.267 120.500 -0.812 0.000 2.133 22 R HA -0.226 4.115 4.340 0.002 0.000 0.245 22 R C 1.277 177.416 176.300 -0.270 0.000 1.137 22 R CA 2.177 57.953 56.100 -0.541 0.000 0.947 22 R CB 0.163 30.394 30.300 -0.115 0.000 0.865 22 R HN 0.450 nan 8.270 nan 0.000 0.437 23 D N -0.313 119.955 120.400 -0.220 0.000 2.123 23 D HA -0.191 4.451 4.640 0.002 0.000 0.196 23 D C 1.963 178.149 176.300 -0.191 0.000 0.992 23 D CA 1.168 55.081 54.000 -0.146 0.000 0.833 23 D CB -0.289 40.441 40.800 -0.117 0.000 0.954 23 D HN 0.312 nan 8.370 nan 0.000 0.455 24 R N -0.168 120.133 120.500 -0.332 0.000 2.120 24 R HA -0.129 4.213 4.340 0.002 0.000 0.234 24 R C 2.024 178.116 176.300 -0.348 0.000 1.123 24 R CA 1.024 56.910 56.100 -0.356 0.000 0.975 24 R CB -0.002 30.013 30.300 -0.475 0.000 0.866 24 R HN 0.308 nan 8.270 nan 0.000 0.446 25 H N -0.686 118.220 119.070 -0.273 0.000 2.462 25 H HA -0.029 4.528 4.556 0.002 0.000 0.292 25 H C 2.108 177.340 175.328 -0.159 0.000 1.049 25 H CA 1.233 57.091 56.048 -0.316 0.000 1.334 25 H CB 0.062 29.623 29.762 -0.335 0.000 1.404 25 H HN 0.061 nan 8.280 nan 0.000 0.544 26 V N 1.254 121.201 119.914 0.055 0.000 2.307 26 V HA -0.189 3.932 4.120 0.002 0.000 0.245 26 V C 2.634 178.787 176.094 0.098 0.000 1.045 26 V CA 1.338 63.723 62.300 0.142 0.000 1.024 26 V CB -0.208 31.667 31.823 0.086 0.000 0.651 26 V HN 0.277 nan 8.190 nan 0.000 0.449 27 R N -0.665 119.845 120.500 0.017 0.000 2.091 27 R HA -0.156 4.185 4.340 0.002 0.000 0.238 27 R C 2.185 178.484 176.300 -0.002 0.000 1.136 27 R CA 1.792 57.888 56.100 -0.007 0.000 0.959 27 R CB -1.012 29.261 30.300 -0.045 0.000 0.856 27 R HN 0.570 nan 8.270 nan 0.000 0.437 28 F N 0.638 120.497 119.950 -0.152 0.000 2.046 28 F HA -0.207 4.322 4.527 0.002 0.000 0.297 28 F C 2.103 177.844 175.800 -0.099 0.000 1.123 28 F CA 1.580 59.468 58.000 -0.186 0.000 1.199 28 F CB -0.574 38.243 39.000 -0.306 0.000 0.972 28 F HN -0.106 nan 8.300 nan 0.000 0.474 29 F N 0.379 120.440 119.950 0.185 0.000 2.161 29 F HA -0.276 4.252 4.527 0.003 0.000 0.300 29 F C 2.730 178.477 175.800 -0.088 0.000 1.089 29 F CA 1.310 59.340 58.000 0.050 0.000 1.282 29 F CB -0.706 38.358 39.000 0.106 0.000 1.010 29 F HN 0.125 nan 8.300 nan 0.000 0.485 30 Q N 0.906 120.775 119.800 0.115 0.000 2.135 30 Q HA -0.255 4.087 4.340 0.002 0.000 0.204 30 Q C 2.321 178.273 176.000 -0.079 0.000 0.981 30 Q CA 1.540 57.346 55.803 0.006 0.000 0.856 30 Q CB -0.161 28.576 28.738 -0.002 0.000 0.902 30 Q HN 0.325 nan 8.270 nan 0.000 0.425 31 R N -0.623 119.793 120.500 -0.141 0.000 2.075 31 R HA -0.120 4.222 4.340 0.002 0.000 0.232 31 R C 2.280 178.429 176.300 -0.251 0.000 1.126 31 R CA 1.602 57.573 56.100 -0.214 0.000 0.963 31 R CB -0.324 29.800 30.300 -0.294 0.000 0.858 31 R HN 0.404 nan 8.270 nan 0.000 0.435 32 C N 0.486 119.617 119.300 -0.283 0.000 2.425 32 C HA -0.052 4.409 4.460 0.002 0.000 0.277 32 C C 2.310 177.194 174.990 -0.176 0.000 1.280 32 C CA 0.208 59.081 59.018 -0.242 0.000 1.744 32 C CB -0.802 26.855 27.740 -0.138 0.000 1.989 32 C HN 0.461 nan 8.230 nan 0.000 0.491 33 L N 0.853 121.986 121.223 -0.150 0.000 2.362 33 L HA -0.062 4.279 4.340 0.002 0.000 0.219 33 L C 2.269 179.016 176.870 -0.205 0.000 1.134 33 L CA 1.543 56.273 54.840 -0.184 0.000 0.807 33 L CB -1.502 40.460 42.059 -0.161 0.000 0.927 33 L HN 0.587 nan 8.230 nan 0.000 0.447 34 Q N -1.112 118.584 119.800 -0.173 0.000 1.714 34 Q HA 0.126 4.468 4.340 0.002 0.000 0.383 34 Q C -0.052 175.858 176.000 -0.150 0.000 0.936 34 Q CA 0.425 56.134 55.803 -0.157 0.000 0.888 34 Q CB 0.078 28.738 28.738 -0.130 0.000 0.973 34 Q HN 0.114 nan 8.270 nan 0.000 0.420 35 V N 1.034 120.870 119.914 -0.131 0.000 2.823 35 V HA 0.417 4.539 4.120 0.002 0.000 0.312 35 V C -0.899 175.128 176.094 -0.111 0.000 1.072 35 V CA -0.632 61.606 62.300 -0.104 0.000 0.937 35 V CB 2.018 33.798 31.823 -0.073 0.000 1.013 35 V HN 0.267 nan 8.190 nan 0.000 0.430 36 L N 4.207 125.384 121.223 -0.076 0.000 2.362 36 L HA 0.620 4.962 4.340 0.002 0.000 0.271 36 L C -2.428 174.482 176.870 0.067 0.000 1.002 36 L CA -1.788 53.010 54.840 -0.069 0.000 0.818 36 L CB 1.862 43.858 42.059 -0.104 0.000 1.298 36 L HN 0.435 nan 8.230 nan 0.000 0.420 37 P HA 0.026 nan 4.420 nan 0.000 0.270 37 P C 0.393 177.812 177.300 0.198 0.000 1.223 37 P CA -0.375 62.831 63.100 0.178 0.000 0.785 37 P CB 0.660 32.493 31.700 0.222 0.000 0.923 38 E N 1.273 121.534 120.200 0.101 0.000 2.396 38 E HA -0.230 4.122 4.350 0.002 0.000 0.200 38 E C 1.465 178.082 176.600 0.029 0.000 1.023 38 E CA 0.536 56.977 56.400 0.068 0.000 0.857 38 E CB 0.050 29.773 29.700 0.039 0.000 0.775 38 E HN 0.337 nan 8.360 nan 0.000 0.525 39 R N -0.836 119.648 120.500 -0.027 0.000 2.316 39 R HA -0.110 4.232 4.340 0.002 0.000 0.202 39 R C 0.575 176.643 176.300 -0.386 0.000 1.029 39 R CA 0.943 56.915 56.100 -0.213 0.000 1.018 39 R CB -0.276 29.843 30.300 -0.301 0.000 0.888 39 R HN 0.210 nan 8.270 nan 0.000 0.471 40 Y N 1.468 121.789 120.300 0.035 0.000 2.571 40 Y HA 0.173 4.724 4.550 0.002 0.000 0.275 40 Y C 1.919 177.842 175.900 0.037 0.000 1.179 40 Y CA -0.029 58.097 58.100 0.043 0.000 1.242 40 Y CB 0.587 39.072 38.460 0.041 0.000 1.126 40 Y HN 0.203 nan 8.280 nan 0.000 0.524 41 S N -0.803 114.949 115.700 0.087 0.000 2.420 41 S HA -0.239 4.233 4.470 0.002 0.000 0.237 41 S C 1.968 176.597 174.600 0.049 0.000 1.023 41 S CA 1.406 59.646 58.200 0.067 0.000 0.991 41 S CB -0.747 62.476 63.200 0.038 0.000 0.792 41 S HN 0.491 nan 8.310 nan 0.000 0.488 42 S N 0.998 116.724 115.700 0.044 0.000 2.603 42 S HA 0.243 4.714 4.470 0.002 0.000 0.229 42 S C 1.362 175.991 174.600 0.047 0.000 0.972 42 S CA 0.181 58.401 58.200 0.034 0.000 0.935 42 S CB -0.612 62.609 63.200 0.035 0.000 0.769 42 S HN 0.570 nan 8.310 nan 0.000 0.536 43 L N 0.251 121.521 121.223 0.080 0.000 2.590 43 L HA 0.250 4.592 4.340 0.002 0.000 0.227 43 L C 2.490 179.383 176.870 0.038 0.000 1.099 43 L CA 0.284 55.175 54.840 0.085 0.000 0.872 43 L CB -0.271 41.878 42.059 0.151 0.000 1.088 43 L HN 0.243 nan 8.230 nan 0.000 0.479 44 E N 1.425 121.639 120.200 0.024 0.000 2.095 44 E HA -0.307 4.045 4.350 0.002 0.000 0.212 44 E C 1.922 178.480 176.600 -0.070 0.000 1.044 44 E CA 2.642 59.045 56.400 0.005 0.000 0.857 44 E CB -0.366 29.328 29.700 -0.009 0.000 0.764 44 E HN 0.416 nan 8.360 nan 0.000 0.462 45 T N -2.743 111.672 114.554 -0.232 0.000 3.227 45 T HA 0.104 4.456 4.350 0.002 0.000 0.257 45 T C 0.935 175.513 174.700 -0.204 0.000 1.162 45 T CA 0.755 62.627 62.100 -0.379 0.000 1.051 45 T CB -0.107 68.406 68.868 -0.591 0.000 0.953 45 T HN 0.026 nan 8.240 nan 0.000 0.535 46 S N 0.037 115.677 115.700 -0.100 0.000 2.952 46 S HA 0.334 4.805 4.470 0.002 0.000 0.251 46 S C 1.360 175.954 174.600 -0.010 0.000 1.021 46 S CA -0.754 57.398 58.200 -0.080 0.000 1.067 46 S CB 0.316 63.489 63.200 -0.046 0.000 1.002 46 S HN 0.393 nan 8.310 nan 0.000 0.574 47 R N 0.840 121.370 120.500 0.049 0.000 2.105 47 R HA -0.023 4.318 4.340 0.002 0.000 0.239 47 R C 1.972 178.368 176.300 0.159 0.000 1.135 47 R CA 1.000 57.176 56.100 0.126 0.000 0.967 47 R CB -0.359 30.076 30.300 0.225 0.000 0.861 47 R HN 0.260 nan 8.270 nan 0.000 0.442 48 L N 1.030 122.329 121.223 0.128 0.000 2.131 48 L HA -0.148 4.194 4.340 0.002 0.000 0.210 48 L C 2.291 179.120 176.870 -0.069 0.000 1.092 48 L CA 2.228 57.119 54.840 0.085 0.000 0.759 48 L CB -0.812 41.205 42.059 -0.071 0.000 0.903 48 L HN 0.298 nan 8.230 nan 0.000 0.435 49 T N -3.712 110.745 114.554 -0.162 0.000 2.951 49 T HA -0.073 4.279 4.350 0.002 0.000 0.268 49 T C 1.924 176.326 174.700 -0.497 0.000 1.073 49 T CA 0.889 62.768 62.100 -0.369 0.000 1.134 49 T CB -0.372 68.284 68.868 -0.352 0.000 0.884 49 T HN 0.183 nan 8.240 nan 0.000 0.479 50 I N 2.282 122.736 120.570 -0.194 0.000 2.353 50 I HA 0.074 4.245 4.170 0.002 0.000 0.248 50 I C 3.120 179.186 176.117 -0.085 0.000 1.119 50 I CA 1.011 62.279 61.300 -0.053 0.000 1.417 50 I CB -1.763 36.268 38.000 0.051 0.000 1.078 50 I HN 0.378 nan 8.210 nan 0.000 0.421 51 A N 0.903 123.683 122.820 -0.066 0.000 1.908 51 A HA -0.270 4.052 4.320 0.002 0.000 0.218 51 A C 2.301 179.786 177.584 -0.166 0.000 1.181 51 A CA 1.512 53.504 52.037 -0.075 0.000 0.627 51 A CB -1.100 17.950 19.000 0.084 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.445 52 F N -0.085 119.647 119.950 -0.363 0.000 2.095 52 F HA -0.175 4.354 4.527 0.002 0.000 0.298 52 F C 1.989 177.436 175.800 -0.589 0.000 1.104 52 F CA 1.692 59.390 58.000 -0.504 0.000 1.232 52 F CB -0.575 38.032 39.000 -0.655 0.000 0.987 52 F HN 0.256 nan 8.300 nan 0.000 0.475 53 F N 0.268 119.802 119.950 -0.693 0.000 2.126 53 F HA -0.242 4.287 4.527 0.002 0.000 0.299 53 F C 2.608 177.877 175.800 -0.886 0.000 1.096 53 F CA 0.706 58.134 58.000 -0.953 0.000 1.255 53 F CB -0.855 37.926 39.000 -0.366 0.000 0.997 53 F HN 0.148 nan 8.300 nan 0.000 0.479 54 A N 0.305 122.898 122.820 -0.378 0.000 1.872 54 A HA -0.070 4.251 4.320 0.002 0.000 0.214 54 A C 2.132 179.349 177.584 -0.611 0.000 1.187 54 A CA 1.054 52.811 52.037 -0.466 0.000 0.614 54 A CB -0.909 18.024 19.000 -0.111 0.000 0.826 54 A HN 0.346 nan 8.150 nan 0.000 0.442 55 L N -0.944 119.996 121.223 -0.472 0.000 2.072 55 L HA -0.106 4.235 4.340 0.002 0.000 0.205 55 L C 2.856 179.449 176.870 -0.462 0.000 1.079 55 L CA 1.483 56.096 54.840 -0.378 0.000 0.752 55 L CB -0.466 41.438 42.059 -0.258 0.000 0.906 55 L HN 0.460 nan 8.230 nan 0.000 0.436 56 S N -0.041 115.225 115.700 -0.722 0.000 2.402 56 S HA -0.091 4.380 4.470 0.002 0.000 0.229 56 S C 1.963 176.312 174.600 -0.418 0.000 1.021 56 S CA 1.171 58.977 58.200 -0.656 0.000 0.974 56 S CB -0.288 62.123 63.200 -1.315 0.000 0.800 56 S HN 0.514 nan 8.310 nan 0.000 0.484 57 G N 1.458 109.857 108.800 -0.667 0.000 2.404 57 G HA2 -0.076 3.886 3.960 0.002 0.000 0.215 57 G HA3 -0.076 3.886 3.960 0.002 0.000 0.215 57 G C 1.397 176.046 174.900 -0.419 0.000 1.174 57 G CA 0.711 45.385 45.100 -0.710 0.000 0.780 57 G HN 0.497 nan 8.290 nan 0.000 0.537 58 L N 0.344 121.310 121.223 -0.428 0.000 2.046 58 L HA -0.070 4.271 4.340 0.002 0.000 0.208 58 L C 2.616 179.460 176.870 -0.044 0.000 1.077 58 L CA 1.382 56.176 54.840 -0.077 0.000 0.747 58 L CB -0.371 41.647 42.059 -0.070 0.000 0.896 58 L HN 0.189 nan 8.230 nan 0.000 0.432 59 D N 0.098 120.433 120.400 -0.109 0.000 2.116 59 D HA -0.279 4.363 4.640 0.002 0.000 0.193 59 D C 2.126 178.412 176.300 -0.022 0.000 0.998 59 D CA 1.583 55.545 54.000 -0.063 0.000 0.836 59 D CB 0.014 40.759 40.800 -0.092 0.000 0.951 59 D HN 0.033 nan 8.370 nan 0.000 0.449 60 M N -0.410 119.173 119.600 -0.030 0.000 2.213 60 M HA 0.025 4.506 4.480 0.002 0.000 0.263 60 M C 1.549 177.879 176.300 0.050 0.000 1.062 60 M CA 1.129 56.427 55.300 -0.004 0.000 1.105 60 M CB -0.067 32.510 32.600 -0.038 0.000 1.385 60 M HN 0.096 nan 8.290 nan 0.000 0.417 61 L N -1.112 120.172 121.223 0.101 0.000 2.628 61 L HA 0.104 4.446 4.340 0.002 0.000 0.229 61 L C 0.124 177.060 176.870 0.111 0.000 1.137 61 L CA -0.216 54.722 54.840 0.164 0.000 0.909 61 L CB -0.446 41.769 42.059 0.260 0.000 1.137 61 L HN 0.242 nan 8.230 nan 0.000 0.470 62 D N 0.807 121.247 120.400 0.066 0.000 2.812 62 D HA -0.203 4.438 4.640 0.002 0.000 0.237 62 D C 0.061 176.390 176.300 0.049 0.000 1.162 62 D CA 0.671 54.699 54.000 0.046 0.000 0.740 62 D CB -0.709 40.119 40.800 0.047 0.000 1.000 62 D HN 0.232 nan 8.370 nan 0.000 0.416 63 S N 0.360 116.087 115.700 0.045 0.000 3.041 63 S HA 0.171 4.643 4.470 0.002 0.000 0.250 63 S C 1.460 176.074 174.600 0.023 0.000 0.898 63 S CA -0.589 57.637 58.200 0.043 0.000 1.100 63 S CB 0.163 63.406 63.200 0.071 0.000 1.149 63 S HN 0.392 nan 8.310 nan 0.000 0.540 64 L N 2.080 123.306 121.223 0.005 0.000 2.549 64 L HA -0.108 4.234 4.340 0.002 0.000 0.229 64 L C 2.166 179.034 176.870 -0.004 0.000 1.158 64 L CA 1.063 55.896 54.840 -0.011 0.000 0.842 64 L CB -0.288 41.759 42.059 -0.021 0.000 0.952 64 L HN 0.504 nan 8.230 nan 0.000 0.452 65 D N 0.102 120.505 120.400 0.005 0.000 2.219 65 D HA -0.148 4.494 4.640 0.002 0.000 0.205 65 D C 1.831 178.132 176.300 0.002 0.000 0.970 65 D CA 1.407 55.410 54.000 0.005 0.000 0.851 65 D CB -0.365 40.440 40.800 0.008 0.000 0.943 65 D HN 0.395 nan 8.370 nan 0.000 0.488 66 V N -0.355 119.561 119.914 0.004 0.000 3.444 66 V HA 0.049 4.170 4.120 0.002 0.000 0.271 66 V C 0.905 176.992 176.094 -0.011 0.000 1.188 66 V CA 0.313 62.612 62.300 -0.001 0.000 1.168 66 V CB -1.271 30.556 31.823 0.007 0.000 0.810 66 V HN 0.209 nan 8.190 nan 0.000 0.500 67 V N -2.512 117.393 119.914 -0.014 0.000 3.074 67 V HA 0.611 4.733 4.120 0.002 0.000 0.314 67 V C -0.207 175.878 176.094 -0.016 0.000 1.117 67 V CA -0.983 61.302 62.300 -0.025 0.000 1.014 67 V CB 1.864 33.665 31.823 -0.038 0.000 1.057 67 V HN 0.239 nan 8.190 nan 0.000 0.438 68 N N 1.802 120.492 118.700 -0.017 0.000 2.555 68 N HA 0.246 4.988 4.740 0.002 0.000 0.244 68 N C 0.815 176.333 175.510 0.013 0.000 1.114 68 N CA -0.010 53.039 53.050 -0.001 0.000 0.963 68 N CB 0.796 39.282 38.487 -0.002 0.000 1.276 68 N HN 0.809 nan 8.380 nan 0.000 0.510 69 K N 1.527 121.937 120.400 0.017 0.000 2.044 69 K HA -0.174 4.148 4.320 0.002 0.000 0.210 69 K C 0.803 177.439 176.600 0.060 0.000 1.049 69 K CA 1.564 57.869 56.287 0.031 0.000 0.927 69 K CB 0.176 32.693 32.500 0.027 0.000 0.713 69 K HN 0.520 nan 8.250 nan 0.000 0.443 70 D N 1.077 121.514 120.400 0.062 0.000 2.123 70 D HA -0.166 4.475 4.640 0.002 0.000 0.196 70 D C 1.560 177.928 176.300 0.114 0.000 0.992 70 D CA 1.295 55.347 54.000 0.087 0.000 0.833 70 D CB -0.288 40.553 40.800 0.069 0.000 0.954 70 D HN 0.201 nan 8.370 nan 0.000 0.455 71 D N 0.772 121.228 120.400 0.093 0.000 2.097 71 D HA -0.084 4.558 4.640 0.002 0.000 0.195 71 D C 2.337 178.742 176.300 0.174 0.000 0.989 71 D CA 0.431 54.500 54.000 0.114 0.000 0.827 71 D CB -0.383 40.450 40.800 0.054 0.000 0.966 71 D HN 0.277 nan 8.370 nan 0.000 0.456 72 I N 0.663 121.311 120.570 0.130 0.000 2.286 72 I HA -0.214 3.957 4.170 0.002 0.000 0.248 72 I C 2.342 178.617 176.117 0.264 0.000 1.115 72 I CA 0.675 62.084 61.300 0.182 0.000 1.392 72 I CB -0.170 37.878 38.000 0.079 0.000 1.065 72 I HN -0.011 nan 8.210 nan 0.000 0.418 73 I N 0.467 121.152 120.570 0.190 0.000 2.286 73 I HA -0.244 3.927 4.170 0.002 0.000 0.248 73 I C 2.517 178.802 176.117 0.279 0.000 1.115 73 I CA 1.181 62.594 61.300 0.188 0.000 1.392 73 I CB -0.390 37.725 38.000 0.193 0.000 1.065 73 I HN 0.244 nan 8.210 nan 0.000 0.418 74 E N -0.081 120.303 120.200 0.307 0.000 2.106 74 E HA -0.253 4.098 4.350 0.002 0.000 0.192 74 E C 1.727 178.534 176.600 0.345 0.000 0.984 74 E CA 1.143 57.744 56.400 0.334 0.000 0.806 74 E CB -0.415 29.492 29.700 0.346 0.000 0.750 74 E HN 0.612 nan 8.360 nan 0.000 0.458 75 W N 1.789 123.225 121.300 0.226 0.000 2.355 75 W HA -0.117 4.545 4.660 0.002 0.000 0.309 75 W C 1.975 178.553 176.519 0.099 0.000 1.206 75 W CA 1.359 58.840 57.345 0.227 0.000 1.284 75 W CB -0.409 29.154 29.460 0.172 0.000 1.145 75 W HN -0.070 nan 8.180 nan 0.000 0.502 76 I N -0.567 120.024 120.570 0.036 0.000 2.179 76 I HA -0.370 3.802 4.170 0.002 0.000 0.242 76 I C 2.107 178.116 176.117 -0.181 0.000 1.088 76 I CA 1.484 62.639 61.300 -0.241 0.000 1.357 76 I CB -0.948 36.956 38.000 -0.160 0.000 1.051 76 I HN -0.070 nan 8.210 nan 0.000 0.409 77 Y N 1.183 121.472 120.300 -0.018 0.000 2.403 77 Y HA -0.207 4.345 4.550 0.002 0.000 0.291 77 Y C 2.912 178.660 175.900 -0.253 0.000 1.143 77 Y CA 1.348 59.415 58.100 -0.055 0.000 1.257 77 Y CB -0.612 37.822 38.460 -0.043 0.000 0.984 77 Y HN 0.275 nan 8.280 nan 0.000 0.550 78 S N -1.092 114.458 115.700 -0.251 0.000 2.561 78 S HA -0.038 4.433 4.470 0.002 0.000 0.225 78 S C 1.424 175.785 174.600 -0.398 0.000 0.977 78 S CA 0.562 58.463 58.200 -0.499 0.000 0.926 78 S CB -0.594 62.052 63.200 -0.924 0.000 0.769 78 S HN 0.484 nan 8.310 nan 0.000 0.533 79 L N 0.493 121.504 121.223 -0.353 0.000 2.607 79 L HA 0.309 4.651 4.340 0.002 0.000 0.228 79 L C 1.157 177.824 176.870 -0.340 0.000 1.123 79 L CA -0.082 54.577 54.840 -0.302 0.000 0.890 79 L CB -0.075 41.801 42.059 -0.304 0.000 1.103 79 L HN 0.391 nan 8.230 nan 0.000 0.468 80 Q N 1.364 120.842 119.800 -0.538 0.000 2.288 80 Q HA 0.201 4.542 4.340 0.002 0.000 0.258 80 Q C -0.682 175.002 176.000 -0.528 0.000 0.957 80 Q CA -0.273 54.952 55.803 -0.964 0.000 0.919 80 Q CB 1.514 29.651 28.738 -1.001 0.000 1.185 80 Q HN -0.022 nan 8.270 nan 0.000 0.408 81 V N 7.031 126.670 119.914 -0.458 0.000 2.356 81 V HA 0.143 4.264 4.120 0.002 0.000 0.258 81 V C 0.194 176.141 176.094 -0.245 0.000 1.065 81 V CA -0.080 62.056 62.300 -0.274 0.000 0.935 81 V CB -0.022 31.685 31.823 -0.193 0.000 1.061 81 V HN 0.726 nan 8.190 nan 0.000 0.484 82 L N 7.988 129.084 121.223 -0.212 0.000 2.399 82 L HA 0.458 4.799 4.340 0.002 0.000 0.266 82 L C -1.840 174.956 176.870 -0.123 0.000 1.114 82 L CA -1.821 52.918 54.840 -0.168 0.000 0.804 82 L CB 1.185 43.151 42.059 -0.155 0.000 1.146 82 L HN 0.369 nan 8.230 nan 0.000 0.451 83 P HA 0.060 nan 4.420 nan 0.000 0.271 83 P C -0.420 176.835 177.300 -0.075 0.000 1.216 83 P CA -0.340 62.711 63.100 -0.082 0.000 0.776 83 P CB 0.620 32.276 31.700 -0.074 0.000 0.881 84 T N -1.464 113.051 114.554 -0.065 0.000 2.732 84 T HA 0.261 4.613 4.350 0.002 0.000 0.287 84 T C 1.737 176.405 174.700 -0.052 0.000 0.993 84 T CA 0.321 62.386 62.100 -0.057 0.000 0.966 84 T CB -0.336 68.502 68.868 -0.051 0.000 1.047 84 T HN 0.428 nan 8.240 nan 0.000 0.527 85 E N 1.026 121.197 120.200 -0.047 0.000 2.048 85 E HA -0.264 4.087 4.350 0.002 0.000 0.202 85 E C 1.554 178.130 176.600 -0.040 0.000 1.021 85 E CA 2.168 58.542 56.400 -0.042 0.000 0.825 85 E CB -1.761 27.916 29.700 -0.038 0.000 0.756 85 E HN 1.013 nan 8.360 nan 0.000 0.454 86 D N -0.917 119.459 120.400 -0.039 0.000 2.371 86 D HA -0.065 4.577 4.640 0.002 0.000 0.221 86 D C 0.661 176.938 176.300 -0.038 0.000 0.986 86 D CA 0.486 54.464 54.000 -0.036 0.000 0.899 86 D CB -0.246 40.533 40.800 -0.035 0.000 0.902 86 D HN 0.498 nan 8.370 nan 0.000 0.530 87 R N -0.589 119.886 120.500 -0.043 0.000 3.641 87 R HA -0.184 4.157 4.340 0.002 0.000 0.286 87 R C 0.735 177.010 176.300 -0.042 0.000 1.153 87 R CA 0.880 56.953 56.100 -0.045 0.000 0.775 87 R CB -2.950 27.325 30.300 -0.043 0.000 1.215 87 R HN 0.516 nan 8.270 nan 0.000 0.474 88 S N 0.225 115.899 115.700 -0.043 0.000 2.603 88 S HA -0.046 4.426 4.470 0.002 0.000 0.220 88 S C 1.099 175.672 174.600 -0.044 0.000 0.967 88 S CA 0.469 58.645 58.200 -0.041 0.000 0.920 88 S CB 0.046 63.221 63.200 -0.041 0.000 0.773 88 S HN 0.551 nan 8.310 nan 0.000 0.529 89 N N 1.145 119.816 118.700 -0.048 0.000 2.338 89 N HA 0.203 4.944 4.740 0.002 0.000 0.251 89 N C 0.911 176.390 175.510 -0.052 0.000 1.199 89 N CA -0.363 52.656 53.050 -0.051 0.000 0.879 89 N CB -0.451 38.002 38.487 -0.055 0.000 1.159 89 N HN 0.332 nan 8.380 nan 0.000 0.514 90 L N 0.250 121.444 121.223 -0.047 0.000 2.042 90 L HA -0.149 4.192 4.340 0.002 0.000 0.210 90 L C 0.905 177.750 176.870 -0.041 0.000 1.076 90 L CA 1.474 56.286 54.840 -0.046 0.000 0.749 90 L CB -0.271 41.763 42.059 -0.041 0.000 0.893 90 L HN 0.077 nan 8.230 nan 0.000 0.432 91 D N -0.140 120.239 120.400 -0.036 0.000 2.403 91 D HA -0.102 4.539 4.640 0.002 0.000 0.227 91 D C 1.595 177.876 176.300 -0.032 0.000 0.995 91 D CA 0.818 54.800 54.000 -0.029 0.000 0.928 91 D CB 0.034 40.818 40.800 -0.027 0.000 0.887 91 D HN 0.342 nan 8.370 nan 0.000 0.529 92 R N -0.881 119.595 120.500 -0.040 0.000 2.535 92 R HA 0.220 4.561 4.340 0.002 0.000 0.323 92 R C 0.034 176.302 176.300 -0.054 0.000 0.979 92 R CA -0.230 55.844 56.100 -0.042 0.000 1.120 92 R CB 0.466 30.740 30.300 -0.044 0.000 1.306 92 R HN 0.053 nan 8.270 nan 0.000 0.540 93 C N 0.821 120.085 119.300 -0.060 0.000 2.595 93 C HA 0.752 5.213 4.460 0.002 0.000 0.384 93 C C 1.384 176.336 174.990 -0.063 0.000 1.289 93 C CA 0.297 59.265 59.018 -0.083 0.000 2.372 93 C CB 0.913 28.600 27.740 -0.088 0.000 2.593 93 C HN 0.779 nan 8.230 nan 0.000 0.639 94 G N 0.688 109.428 108.800 -0.100 0.000 2.347 94 G HA2 0.275 4.236 3.960 0.002 0.000 0.224 94 G HA3 0.275 4.236 3.960 0.002 0.000 0.224 94 G C -1.615 173.224 174.900 -0.102 0.000 1.318 94 G CA -0.567 44.540 45.100 0.012 0.000 1.016 94 G HN 0.424 nan 8.290 nan 0.000 0.469 95 F N 1.209 121.113 119.950 -0.077 0.000 2.561 95 F HA 0.771 5.299 4.527 0.002 0.000 0.321 95 F C 0.940 176.697 175.800 -0.073 0.000 1.065 95 F CA -0.734 57.204 58.000 -0.104 0.000 0.934 95 F CB 2.010 40.923 39.000 -0.146 0.000 1.215 95 F HN 0.403 nan 8.300 nan 0.000 0.471 96 R N 0.074 120.614 120.500 0.066 0.000 2.532 96 R HA 0.471 4.813 4.340 0.002 0.000 0.272 96 R C 0.998 177.325 176.300 0.045 0.000 1.032 96 R CA -0.333 55.799 56.100 0.052 0.000 1.089 96 R CB 0.641 30.925 30.300 -0.026 0.000 1.098 96 R HN 0.908 nan 8.270 nan 0.000 0.526 97 G N -0.001 108.847 108.800 0.080 0.000 2.464 97 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 97 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 97 G C 0.327 175.261 174.900 0.057 0.000 1.138 97 G CA 0.927 46.031 45.100 0.006 0.000 0.793 97 G HN 0.642 nan 8.290 nan 0.000 0.539 98 S N -1.987 113.805 115.700 0.153 0.000 2.694 98 S HA 0.336 4.807 4.470 0.002 0.000 0.273 98 S C 0.428 175.126 174.600 0.163 0.000 1.180 98 S CA 0.501 58.809 58.200 0.180 0.000 0.864 98 S CB 0.698 64.065 63.200 0.279 0.000 1.198 98 S HN 0.498 nan 8.310 nan 0.000 0.499 99 S N 0.268 116.065 115.700 0.162 0.000 2.660 99 S HA 0.113 4.584 4.470 0.002 0.000 0.227 99 S C 1.336 175.958 174.600 0.037 0.000 0.948 99 S CA 0.218 58.453 58.200 0.058 0.000 0.948 99 S CB -1.350 61.924 63.200 0.124 0.000 0.779 99 S HN 1.023 nan 8.310 nan 0.000 0.487 100 Y N 0.722 121.041 120.300 0.032 0.000 2.446 100 Y HA 0.061 4.612 4.550 0.002 0.000 0.287 100 Y C 1.448 177.357 175.900 0.014 0.000 1.159 100 Y CA 0.328 58.447 58.100 0.030 0.000 1.297 100 Y CB -0.694 37.782 38.460 0.026 0.000 0.974 100 Y HN 0.305 nan 8.280 nan 0.000 0.557 101 L N 0.308 121.133 121.223 -0.663 0.000 2.418 101 L HA 0.159 4.501 4.340 0.002 0.000 0.218 101 L C 1.822 178.594 176.870 -0.162 0.000 1.125 101 L CA 1.044 55.600 54.840 -0.473 0.000 0.835 101 L CB -0.581 41.078 42.059 -0.667 0.000 0.953 101 L HN 0.675 nan 8.230 nan 0.000 0.454 102 G N 0.614 109.354 108.800 -0.099 0.000 2.141 102 G HA2 -0.246 3.715 3.960 0.002 0.000 0.231 102 G HA3 -0.246 3.715 3.960 0.002 0.000 0.231 102 G C 0.239 175.145 174.900 0.010 0.000 0.984 102 G CA -0.362 44.736 45.100 -0.003 0.000 0.660 102 G HN 0.246 nan 8.290 nan 0.000 0.525 103 I N 2.971 123.518 120.570 -0.038 0.000 2.556 103 I HA 0.199 4.371 4.170 0.002 0.000 0.284 103 I C -0.812 175.313 176.117 0.014 0.000 1.114 103 I CA -1.596 59.695 61.300 -0.014 0.000 1.418 103 I CB 0.660 38.613 38.000 -0.078 0.000 1.394 103 I HN 0.025 nan 8.210 nan 0.000 0.552 104 P HA -0.098 nan 4.420 nan 0.000 0.262 104 P C -0.411 176.945 177.300 0.095 0.000 1.182 104 P CA -0.073 63.072 63.100 0.075 0.000 0.761 104 P CB 0.292 32.026 31.700 0.056 0.000 0.795 105 F N 3.887 123.838 119.950 0.002 0.000 2.580 105 F HA -0.024 4.504 4.527 0.003 0.000 0.398 105 F C 0.540 176.339 175.800 -0.002 0.000 1.023 105 F CA 0.903 58.907 58.000 0.006 0.000 1.188 105 F CB -0.024 38.996 39.000 0.035 0.000 1.005 105 F HN 0.355 nan 8.300 nan 0.000 0.546 106 N N 7.902 126.309 118.700 -0.487 0.000 2.664 106 N HA 0.252 4.994 4.740 0.002 0.000 0.268 106 N C -2.923 172.317 175.510 -0.450 0.000 1.222 106 N CA -1.997 50.855 53.050 -0.329 0.000 0.805 106 N CB 1.278 39.667 38.487 -0.163 0.000 1.399 106 N HN 0.177 nan 8.380 nan 0.000 0.547 107 P HA 0.063 nan 4.420 nan 0.000 0.238 107 P C -0.634 176.567 177.300 -0.165 0.000 1.649 107 P CA 0.210 63.146 63.100 -0.274 0.000 0.960 107 P CB -0.678 30.957 31.700 -0.109 0.000 1.911 108 S N -1.007 114.587 115.700 -0.177 0.000 3.549 108 S HA -0.229 4.242 4.470 0.002 0.000 0.366 108 S C 1.440 175.932 174.600 -0.180 0.000 1.012 108 S CA 1.628 59.725 58.200 -0.173 0.000 1.141 108 S CB -1.665 61.438 63.200 -0.162 0.000 0.910 108 S HN 0.721 nan 8.310 nan 0.000 0.471 109 K N 0.202 120.516 120.400 -0.143 0.000 2.190 109 K HA 0.206 4.527 4.320 0.002 0.000 0.202 109 K C 0.564 177.109 176.600 -0.090 0.000 1.045 109 K CA 1.060 57.282 56.287 -0.109 0.000 0.976 109 K CB -0.080 32.377 32.500 -0.072 0.000 0.849 109 K HN 0.569 nan 8.250 nan 0.000 0.468 110 N N 0.604 119.253 118.700 -0.084 0.000 2.502 110 N HA 0.387 5.128 4.740 0.002 0.000 0.280 110 N C -2.641 172.821 175.510 -0.081 0.000 1.223 110 N CA -1.808 51.201 53.050 -0.070 0.000 0.966 110 N CB 0.905 39.360 38.487 -0.053 0.000 1.203 110 N HN 0.153 nan 8.380 nan 0.000 0.565 111 P HA 0.114 nan 4.420 nan 0.000 0.272 111 P C 0.094 177.348 177.300 -0.076 0.000 1.240 111 P CA -0.253 62.803 63.100 -0.073 0.000 0.791 111 P CB 0.208 31.872 31.700 -0.060 0.000 0.978 112 G N 0.498 109.249 108.800 -0.082 0.000 2.380 112 G HA2 0.341 4.302 3.960 0.002 0.000 0.242 112 G HA3 0.341 4.302 3.960 0.002 0.000 0.242 112 G C 0.109 174.972 174.900 -0.061 0.000 1.298 112 G CA -0.204 44.846 45.100 -0.082 0.000 0.878 112 G HN 0.610 nan 8.290 nan 0.000 0.542 113 T N 0.044 114.566 114.554 -0.053 0.000 2.738 113 T HA 0.626 4.977 4.350 0.002 0.000 0.298 113 T C 0.629 175.322 174.700 -0.012 0.000 0.962 113 T CA -0.103 61.979 62.100 -0.030 0.000 0.972 113 T CB 1.360 70.216 68.868 -0.020 0.000 0.928 113 T HN 1.050 nan 8.240 nan 0.000 0.474 114 A N 3.158 125.967 122.820 -0.017 0.000 2.586 114 A HA 0.311 4.633 4.320 0.002 0.000 0.231 114 A C 0.346 177.952 177.584 0.037 0.000 1.055 114 A CA 0.172 52.203 52.037 -0.010 0.000 0.756 114 A CB -0.193 18.786 19.000 -0.036 0.000 0.988 114 A HN 1.088 nan 8.150 nan 0.000 0.509 115 H N 2.373 121.398 119.070 -0.075 0.000 3.154 115 H HA 0.269 4.826 4.556 0.002 0.000 0.330 115 H C -2.523 172.736 175.328 -0.114 0.000 1.033 115 H CA -1.157 54.850 56.048 -0.068 0.000 1.393 115 H CB 1.618 31.349 29.762 -0.052 0.000 1.951 115 H HN 0.357 nan 8.280 nan 0.000 0.466 116 P HA -0.120 nan 4.420 nan 0.000 0.217 116 P C 0.085 177.098 177.300 -0.478 0.000 1.148 116 P CA 1.519 64.430 63.100 -0.316 0.000 0.834 116 P CB 0.096 31.532 31.700 -0.440 0.000 0.783 117 Y N -2.578 117.948 120.300 0.376 0.000 2.682 117 Y HA 0.262 4.814 4.550 0.002 0.000 0.251 117 Y C 0.161 176.030 175.900 -0.052 0.000 1.172 117 Y CA -1.059 57.122 58.100 0.135 0.000 1.186 117 Y CB -0.093 38.448 38.460 0.134 0.000 1.216 117 Y HN -0.153 nan 8.280 nan 0.000 0.540 118 D N 0.895 121.270 120.400 -0.043 0.000 2.347 118 D HA 0.484 5.125 4.640 0.002 0.000 0.235 118 D C -0.419 175.833 176.300 -0.081 0.000 1.149 118 D CA 0.375 54.262 54.000 -0.188 0.000 0.850 118 D CB 0.712 41.343 40.800 -0.282 0.000 1.061 118 D HN -0.003 nan 8.370 nan 0.000 0.487 119 S N 1.407 117.075 115.700 -0.053 0.000 2.638 119 S HA 0.797 5.269 4.470 0.002 0.000 0.274 119 S C 0.050 174.644 174.600 -0.009 0.000 1.157 119 S CA -0.848 57.335 58.200 -0.029 0.000 0.826 119 S CB 1.612 64.812 63.200 0.001 0.000 1.139 119 S HN 0.515 nan 8.310 nan 0.000 0.474 120 G N 0.086 108.880 108.800 -0.010 0.000 2.580 120 G HA2 0.487 4.449 3.960 0.002 0.000 0.278 120 G HA3 0.487 4.449 3.960 0.002 0.000 0.278 120 G C -1.011 173.931 174.900 0.070 0.000 1.212 120 G CA -0.078 45.040 45.100 0.029 0.000 0.939 120 G HN 0.632 nan 8.290 nan 0.000 0.513 121 H N 0.632 119.698 119.070 -0.007 0.000 2.744 121 H HA 0.224 4.781 4.556 0.002 0.000 0.339 121 H C 1.059 176.346 175.328 -0.067 0.000 1.004 121 H CA -0.694 55.324 56.048 -0.051 0.000 1.257 121 H CB 1.799 31.546 29.762 -0.025 0.000 1.552 121 H HN 0.390 nan 8.280 nan 0.000 0.522 122 I N 3.984 124.373 120.570 -0.302 0.000 2.181 122 I HA -0.355 3.816 4.170 0.002 0.000 0.247 122 I C 1.910 178.053 176.117 0.043 0.000 1.081 122 I CA 1.997 63.193 61.300 -0.174 0.000 1.340 122 I CB -0.055 37.747 38.000 -0.331 0.000 1.036 122 I HN 0.705 nan 8.210 nan 0.000 0.417 123 A N -0.214 122.756 122.820 0.249 0.000 2.014 123 A HA -0.128 4.193 4.320 0.002 0.000 0.218 123 A C 2.101 179.780 177.584 0.159 0.000 1.163 123 A CA 1.082 53.327 52.037 0.346 0.000 0.652 123 A CB -0.269 19.014 19.000 0.471 0.000 0.808 123 A HN 0.422 nan 8.150 nan 0.000 0.449 124 M N -0.695 119.004 119.600 0.166 0.000 2.334 124 M HA -0.010 4.472 4.480 0.002 0.000 0.266 124 M C 2.006 178.252 176.300 -0.090 0.000 1.082 124 M CA 1.546 56.837 55.300 -0.014 0.000 1.141 124 M CB -1.960 30.662 32.600 0.036 0.000 1.380 124 M HN 0.324 nan 8.290 nan 0.000 0.440 125 T N 0.455 115.019 114.554 0.016 0.000 2.777 125 T HA -0.161 4.191 4.350 0.002 0.000 0.266 125 T C 1.693 176.275 174.700 -0.197 0.000 1.040 125 T CA 1.417 63.497 62.100 -0.033 0.000 1.141 125 T CB -0.450 68.475 68.868 0.095 0.000 0.868 125 T HN 0.355 nan 8.240 nan 0.000 0.444 126 Y N 3.109 123.279 120.300 -0.216 0.000 2.070 126 Y HA -0.206 4.346 4.550 0.002 0.000 0.279 126 Y C 2.688 178.375 175.900 -0.354 0.000 1.134 126 Y CA 1.937 59.878 58.100 -0.266 0.000 1.113 126 Y CB -1.331 36.994 38.460 -0.225 0.000 0.981 126 Y HN 0.295 nan 8.280 nan 0.000 0.487 127 T N -1.831 112.145 114.554 -0.963 0.000 2.881 127 T HA -0.063 4.288 4.350 0.002 0.000 0.270 127 T C 2.214 176.530 174.700 -0.640 0.000 1.068 127 T CA 1.166 62.619 62.100 -1.079 0.000 1.131 127 T CB -1.398 66.970 68.868 -0.833 0.000 0.871 127 T HN 0.456 nan 8.240 nan 0.000 0.479 128 G N 1.934 110.368 108.800 -0.609 0.000 2.453 128 G HA2 -0.054 3.907 3.960 0.002 0.000 0.215 128 G HA3 -0.054 3.907 3.960 0.002 0.000 0.215 128 G C 1.495 175.964 174.900 -0.718 0.000 1.201 128 G CA 0.751 45.398 45.100 -0.755 0.000 0.784 128 G HN 0.505 nan 8.290 nan 0.000 0.545 129 L N 0.531 121.340 121.223 -0.689 0.000 2.012 129 L HA -0.125 4.216 4.340 0.002 0.000 0.210 129 L C 3.115 179.838 176.870 -0.246 0.000 1.073 129 L CA 1.383 55.983 54.840 -0.400 0.000 0.748 129 L CB -0.560 41.360 42.059 -0.232 0.000 0.891 129 L HN 0.341 nan 8.230 nan 0.000 0.431 130 S N -0.878 114.657 115.700 -0.274 0.000 2.365 130 S HA -0.249 4.223 4.470 0.002 0.000 0.225 130 S C 2.201 176.749 174.600 -0.086 0.000 1.039 130 S CA 1.746 59.845 58.200 -0.168 0.000 1.033 130 S CB -0.360 62.614 63.200 -0.378 0.000 0.887 130 S HN 0.505 nan 8.310 nan 0.000 0.447 131 C N 1.052 120.273 119.300 -0.132 0.000 2.432 131 C HA 0.001 4.462 4.460 0.002 0.000 0.277 131 C C 2.549 177.483 174.990 -0.093 0.000 1.249 131 C CA 0.799 59.770 59.018 -0.077 0.000 1.725 131 C CB -1.609 26.076 27.740 -0.092 0.000 2.028 131 C HN 0.597 nan 8.230 nan 0.000 0.477 132 L N 0.315 121.445 121.223 -0.155 0.000 2.042 132 L HA -0.203 4.138 4.340 0.002 0.000 0.210 132 L C 2.376 179.224 176.870 -0.036 0.000 1.076 132 L CA 1.672 56.441 54.840 -0.118 0.000 0.749 132 L CB -0.566 41.376 42.059 -0.196 0.000 0.893 132 L HN 0.382 nan 8.230 nan 0.000 0.432 133 I N -0.279 120.272 120.570 -0.033 0.000 2.179 133 I HA -0.316 3.855 4.170 0.002 0.000 0.242 133 I C 2.427 178.538 176.117 -0.010 0.000 1.088 133 I CA 1.471 62.767 61.300 -0.006 0.000 1.357 133 I CB -0.250 37.745 38.000 -0.007 0.000 1.051 133 I HN 0.179 nan 8.210 nan 0.000 0.409 134 I N 0.550 121.110 120.570 -0.018 0.000 2.264 134 I HA -0.286 3.885 4.170 0.002 0.000 0.248 134 I C 2.125 178.228 176.117 -0.024 0.000 1.111 134 I CA 1.470 62.755 61.300 -0.025 0.000 1.382 134 I CB -0.228 37.742 38.000 -0.050 0.000 1.060 134 I HN 0.233 nan 8.210 nan 0.000 0.418 135 L N 0.264 121.476 121.223 -0.018 0.000 2.599 135 L HA 0.113 4.454 4.340 0.002 0.000 0.230 135 L C 1.635 178.516 176.870 0.017 0.000 1.141 135 L CA 0.655 55.493 54.840 -0.002 0.000 0.877 135 L CB -0.323 41.739 42.059 0.007 0.000 1.009 135 L HN 0.528 nan 8.230 nan 0.000 0.447 136 G N -0.548 108.262 108.800 0.018 0.000 2.195 136 G HA2 -0.276 3.685 3.960 0.002 0.000 0.246 136 G HA3 -0.276 3.685 3.960 0.002 0.000 0.246 136 G C 0.257 175.191 174.900 0.056 0.000 0.984 136 G CA 0.157 45.275 45.100 0.029 0.000 0.633 136 G HN 0.415 nan 8.290 nan 0.000 0.525 137 D N 0.984 121.430 120.400 0.076 0.000 2.378 137 D HA 0.240 4.881 4.640 0.002 0.000 0.238 137 D C 1.015 177.400 176.300 0.142 0.000 1.180 137 D CA 0.746 54.824 54.000 0.130 0.000 0.895 137 D CB 0.593 41.497 40.800 0.174 0.000 1.192 137 D HN 0.300 nan 8.370 nan 0.000 0.438 138 D N 1.465 121.974 120.400 0.182 0.000 2.368 138 D HA 0.020 4.661 4.640 0.002 0.000 0.218 138 D C 1.069 177.572 176.300 0.337 0.000 1.112 138 D CA -0.321 53.817 54.000 0.230 0.000 0.834 138 D CB -0.068 40.858 40.800 0.209 0.000 0.953 138 D HN 0.271 nan 8.370 nan 0.000 0.505 139 L N 0.298 121.706 121.223 0.309 0.000 4.429 139 L HA -0.294 4.048 4.340 0.002 0.000 0.422 139 L C 1.783 178.774 176.870 0.202 0.000 1.149 139 L CA 1.020 56.049 54.840 0.315 0.000 0.972 139 L CB -2.965 39.304 42.059 0.349 0.000 2.059 139 L HN 0.320 nan 8.230 nan 0.000 0.870 140 S N -1.279 114.513 115.700 0.153 0.000 2.399 140 S HA -0.120 4.351 4.470 0.002 0.000 0.231 140 S C 1.694 176.271 174.600 -0.037 0.000 1.022 140 S CA 1.244 59.459 58.200 0.025 0.000 0.983 140 S CB -0.209 63.005 63.200 0.023 0.000 0.803 140 S HN 0.642 nan 8.310 nan 0.000 0.480 141 R N 0.737 121.200 120.500 -0.063 0.000 2.310 141 R HA 0.310 4.651 4.340 0.002 0.000 0.202 141 R C -0.538 175.774 176.300 0.020 0.000 0.933 141 R CA -0.062 55.902 56.100 -0.228 0.000 1.054 141 R CB 0.128 29.912 30.300 -0.860 0.000 0.985 141 R HN 0.263 nan 8.270 nan 0.000 0.489 142 V N 1.729 121.751 119.914 0.181 0.000 2.461 142 V HA 0.010 4.132 4.120 0.002 0.000 0.275 142 V C 0.286 176.395 176.094 0.025 0.000 1.047 142 V CA -0.572 61.851 62.300 0.204 0.000 0.955 142 V CB 1.401 33.366 31.823 0.236 0.000 0.988 142 V HN 0.092 nan 8.190 nan 0.000 0.471 143 D N 4.678 125.069 120.400 -0.014 0.000 2.551 143 D HA 0.088 4.729 4.640 0.002 0.000 0.223 143 D C 1.334 177.599 176.300 -0.059 0.000 1.144 143 D CA 0.033 53.995 54.000 -0.063 0.000 1.025 143 D CB 0.329 41.080 40.800 -0.082 0.000 1.085 143 D HN 0.506 nan 8.370 nan 0.000 0.506 144 K N 0.997 121.347 120.400 -0.083 0.000 2.077 144 K HA -0.215 4.106 4.320 0.002 0.000 0.213 144 K C 1.498 178.048 176.600 -0.083 0.000 1.051 144 K CA 1.203 57.432 56.287 -0.097 0.000 0.929 144 K CB 0.253 32.640 32.500 -0.188 0.000 0.715 144 K HN 0.346 nan 8.250 nan 0.000 0.451 145 E N 0.117 120.265 120.200 -0.087 0.000 2.106 145 E HA -0.147 4.205 4.350 0.002 0.000 0.192 145 E C 2.036 178.603 176.600 -0.055 0.000 0.984 145 E CA 1.138 57.497 56.400 -0.069 0.000 0.806 145 E CB -0.230 29.429 29.700 -0.068 0.000 0.750 145 E HN 0.346 nan 8.360 nan 0.000 0.458 146 A N 0.886 123.671 122.820 -0.059 0.000 1.902 146 A HA -0.197 4.125 4.320 0.002 0.000 0.217 146 A C 2.658 180.216 177.584 -0.044 0.000 1.181 146 A CA 1.496 53.499 52.037 -0.056 0.000 0.623 146 A CB -0.970 17.987 19.000 -0.072 0.000 0.818 146 A HN 0.341 nan 8.150 nan 0.000 0.443 147 C N -0.720 118.560 119.300 -0.034 0.000 2.436 147 C HA -0.089 4.373 4.460 0.002 0.000 0.277 147 C C 2.650 177.628 174.990 -0.019 0.000 1.241 147 C CA 1.093 60.106 59.018 -0.009 0.000 1.721 147 C CB -1.558 26.200 27.740 0.031 0.000 2.043 147 C HN 0.636 nan 8.230 nan 0.000 0.472 148 L N 1.035 122.238 121.223 -0.033 0.000 2.079 148 L HA -0.188 4.153 4.340 0.002 0.000 0.210 148 L C 2.858 179.721 176.870 -0.012 0.000 1.081 148 L CA 1.609 56.430 54.840 -0.032 0.000 0.752 148 L CB -0.802 41.231 42.059 -0.044 0.000 0.896 148 L HN 0.377 nan 8.230 nan 0.000 0.433 149 A N 0.363 123.172 122.820 -0.019 0.000 1.902 149 A HA -0.115 4.206 4.320 0.002 0.000 0.217 149 A C 2.427 180.007 177.584 -0.006 0.000 1.181 149 A CA 1.723 53.752 52.037 -0.014 0.000 0.623 149 A CB -1.224 17.761 19.000 -0.025 0.000 0.818 149 A HN 0.432 nan 8.150 nan 0.000 0.443 150 G N -0.448 108.345 108.800 -0.013 0.000 2.418 150 G HA2 -0.170 3.791 3.960 0.002 0.000 0.217 150 G HA3 -0.170 3.791 3.960 0.002 0.000 0.217 150 G C 1.587 176.495 174.900 0.013 0.000 1.158 150 G CA 0.910 46.004 45.100 -0.010 0.000 0.771 150 G HN 0.406 nan 8.290 nan 0.000 0.545 151 L N -0.116 121.119 121.223 0.020 0.000 1.989 151 L HA -0.092 4.249 4.340 0.002 0.000 0.211 151 L C 3.247 180.214 176.870 0.163 0.000 1.071 151 L CA 1.369 56.246 54.840 0.062 0.000 0.749 151 L CB -0.285 41.781 42.059 0.011 0.000 0.890 151 L HN 0.212 nan 8.230 nan 0.000 0.431 152 R N -0.475 120.091 120.500 0.110 0.000 2.103 152 R HA -0.222 4.120 4.340 0.002 0.000 0.242 152 R C 2.189 178.517 176.300 0.046 0.000 1.142 152 R CA 1.523 57.681 56.100 0.096 0.000 0.960 152 R CB -0.570 29.758 30.300 0.046 0.000 0.858 152 R HN 0.458 nan 8.270 nan 0.000 0.439 153 A N 0.859 123.696 122.820 0.028 0.000 2.076 153 A HA -0.113 4.208 4.320 0.002 0.000 0.220 153 A C 2.026 179.607 177.584 -0.005 0.000 1.160 153 A CA 1.147 53.184 52.037 -0.000 0.000 0.653 153 A CB -0.365 18.631 19.000 -0.006 0.000 0.801 153 A HN 0.215 nan 8.150 nan 0.000 0.455 154 L N -1.198 120.053 121.223 0.046 0.000 2.446 154 L HA 0.040 4.382 4.340 0.002 0.000 0.219 154 L C 1.439 178.274 176.870 -0.058 0.000 1.116 154 L CA 0.012 54.888 54.840 0.060 0.000 0.844 154 L CB -0.233 41.927 42.059 0.168 0.000 0.970 154 L HN 0.503 nan 8.230 nan 0.000 0.457 155 Q N 1.369 120.999 119.800 -0.284 0.000 2.332 155 Q HA 0.296 4.637 4.340 0.002 0.000 0.263 155 Q C -0.577 175.173 176.000 -0.417 0.000 0.979 155 Q CA -0.058 55.250 55.803 -0.825 0.000 0.885 155 Q CB 0.922 29.054 28.738 -1.010 0.000 1.218 155 Q HN 0.236 nan 8.270 nan 0.000 0.405 156 L N 2.275 123.261 121.223 -0.395 0.000 2.416 156 L HA 0.323 4.665 4.340 0.002 0.000 0.263 156 L C 1.787 178.553 176.870 -0.173 0.000 1.065 156 L CA 0.004 54.718 54.840 -0.210 0.000 0.798 156 L CB 0.418 42.386 42.059 -0.151 0.000 1.267 156 L HN 0.880 nan 8.230 nan 0.000 0.467 157 E N 0.641 120.783 120.200 -0.096 0.000 2.118 157 E HA -0.249 4.102 4.350 0.002 0.000 0.195 157 E C 1.275 177.850 176.600 -0.042 0.000 0.992 157 E CA 1.618 57.981 56.400 -0.061 0.000 0.804 157 E CB -0.840 28.841 29.700 -0.032 0.000 0.741 157 E HN 0.869 nan 8.360 nan 0.000 0.458 158 D N -2.062 118.323 120.400 -0.024 0.000 2.363 158 D HA 0.232 4.874 4.640 0.002 0.000 0.226 158 D C 1.510 177.847 176.300 0.062 0.000 1.020 158 D CA 1.172 55.205 54.000 0.055 0.000 0.892 158 D CB 0.019 40.907 40.800 0.145 0.000 0.900 158 D HN 0.844 nan 8.370 nan 0.000 0.531 159 G N -0.127 108.617 108.800 -0.092 0.000 2.258 159 G HA2 -0.296 3.666 3.960 0.002 0.000 0.233 159 G HA3 -0.296 3.666 3.960 0.002 0.000 0.233 159 G C 0.590 175.291 174.900 -0.333 0.000 1.006 159 G CA 0.423 45.445 45.100 -0.131 0.000 0.620 159 G HN 0.809 nan 8.290 nan 0.000 0.511 160 S N -0.102 115.265 115.700 -0.554 0.000 2.640 160 S HA 0.808 5.279 4.470 0.002 0.000 0.262 160 S C -0.104 174.233 174.600 -0.438 0.000 1.232 160 S CA -0.145 57.667 58.200 -0.646 0.000 0.988 160 S CB 1.112 63.638 63.200 -1.124 0.000 1.034 160 S HN 0.609 nan 8.310 nan 0.000 0.569 161 F N -1.587 118.284 119.950 -0.132 0.000 2.620 161 F HA 0.605 5.133 4.527 0.002 0.000 0.320 161 F C 0.270 176.126 175.800 0.094 0.000 1.069 161 F CA -1.051 56.942 58.000 -0.012 0.000 0.953 161 F CB 1.447 40.459 39.000 0.020 0.000 1.322 161 F HN 0.665 nan 8.300 nan 0.000 0.479 162 C N 0.373 119.781 119.300 0.180 0.000 2.407 162 C HA 0.712 5.173 4.460 0.002 0.000 0.366 162 C C 1.448 176.220 174.990 -0.363 0.000 1.213 162 C CA -0.026 59.011 59.018 0.030 0.000 2.011 162 C CB 1.407 29.136 27.740 -0.018 0.000 2.306 162 C HN 0.970 nan 8.230 nan 0.000 0.527 163 A N 0.441 122.805 122.820 -0.760 0.000 1.984 163 A HA 0.362 4.683 4.320 0.002 0.000 0.214 163 A C 0.586 177.752 177.584 -0.697 0.000 1.173 163 A CA 1.191 52.499 52.037 -1.214 0.000 0.673 163 A CB -0.189 17.814 19.000 -1.662 0.000 0.830 163 A HN 1.241 nan 8.150 nan 0.000 0.453 164 V N -4.820 114.876 119.914 -0.364 0.000 2.876 164 V HA 0.496 4.617 4.120 0.002 0.000 0.312 164 V C -2.309 173.736 176.094 -0.081 0.000 1.085 164 V CA -1.654 60.544 62.300 -0.171 0.000 0.945 164 V CB 1.817 33.602 31.823 -0.065 0.000 1.017 164 V HN 0.070 nan 8.190 nan 0.000 0.428 165 P HA -0.114 nan 4.420 nan 0.000 0.219 165 P C 0.956 178.255 177.300 -0.001 0.000 1.146 165 P CA 1.375 64.461 63.100 -0.023 0.000 0.808 165 P CB 0.439 32.127 31.700 -0.020 0.000 0.779 166 E N -0.128 120.085 120.200 0.021 0.000 2.338 166 E HA 0.194 4.545 4.350 0.002 0.000 0.197 166 E C 1.169 177.794 176.600 0.042 0.000 1.007 166 E CA 0.978 57.409 56.400 0.052 0.000 0.849 166 E CB -0.664 29.098 29.700 0.102 0.000 0.774 166 E HN 0.389 nan 8.360 nan 0.000 0.506 167 G N -0.694 108.118 108.800 0.020 0.000 2.525 167 G HA2 0.259 4.221 3.960 0.002 0.000 0.685 167 G HA3 0.259 4.221 3.960 0.002 0.000 0.685 167 G C -0.390 174.528 174.900 0.030 0.000 1.285 167 G CA -0.502 44.611 45.100 0.022 0.000 0.849 167 G HN 0.657 nan 8.290 nan 0.000 0.653 168 S N -0.635 115.091 115.700 0.042 0.000 2.660 168 S HA 0.702 5.174 4.470 0.002 0.000 0.264 168 S C -0.440 174.232 174.600 0.119 0.000 1.131 168 S CA 0.157 58.404 58.200 0.079 0.000 0.846 168 S CB 1.312 64.547 63.200 0.058 0.000 1.151 168 S HN 2.110 nan 8.310 nan 0.000 0.486 169 E N 1.338 121.643 120.200 0.176 0.000 2.391 169 E HA 0.322 4.673 4.350 0.002 0.000 0.255 169 E C -0.778 175.976 176.600 0.257 0.000 1.187 169 E CA -0.408 56.096 56.400 0.172 0.000 0.941 169 E CB 0.100 29.889 29.700 0.150 0.000 1.010 169 E HN 0.779 nan 8.360 nan 0.000 0.458 170 N N 0.412 119.216 118.700 0.174 0.000 2.249 170 N HA 0.390 5.132 4.740 0.002 0.000 0.296 170 N C -1.441 174.108 175.510 0.065 0.000 1.051 170 N CA -0.522 52.639 53.050 0.185 0.000 0.815 170 N CB 2.151 40.697 38.487 0.099 0.000 1.487 170 N HN 0.623 nan 8.380 nan 0.000 0.475 171 D N -0.242 120.149 120.400 -0.015 0.000 2.792 171 D HA 0.120 4.761 4.640 0.002 0.000 0.335 171 D C 0.550 176.830 176.300 -0.034 0.000 1.353 171 D CA -0.660 53.331 54.000 -0.016 0.000 0.839 171 D CB 0.438 41.188 40.800 -0.083 0.000 1.396 171 D HN 0.214 nan 8.370 nan 0.000 0.479 172 M N 0.070 119.727 119.600 0.094 0.000 2.260 172 M HA 0.039 4.521 4.480 0.002 0.000 0.261 172 M C 1.787 178.098 176.300 0.018 0.000 1.066 172 M CA 1.721 57.095 55.300 0.123 0.000 1.082 172 M CB -0.385 32.285 32.600 0.117 0.000 1.388 172 M HN 0.458 nan 8.290 nan 0.000 0.419 173 R N -1.256 119.148 120.500 -0.160 0.000 2.094 173 R HA -0.169 4.172 4.340 0.002 0.000 0.239 173 R C 2.078 178.395 176.300 0.028 0.000 1.137 173 R CA 2.113 58.117 56.100 -0.161 0.000 0.943 173 R CB -0.737 29.290 30.300 -0.456 0.000 0.850 173 R HN 0.429 nan 8.270 nan 0.000 0.433 174 F N -0.179 119.821 119.950 0.083 0.000 2.407 174 F HA -0.108 4.421 4.527 0.002 0.000 0.299 174 F C 2.275 178.022 175.800 -0.090 0.000 1.097 174 F CA -0.071 57.938 58.000 0.014 0.000 1.422 174 F CB -0.044 38.982 39.000 0.043 0.000 1.067 174 F HN -0.155 nan 8.300 nan 0.000 0.539 175 V N -0.431 119.580 119.914 0.162 0.000 2.427 175 V HA -0.321 3.801 4.120 0.002 0.000 0.248 175 V C 2.026 178.129 176.094 0.016 0.000 1.051 175 V CA 1.758 64.123 62.300 0.108 0.000 1.048 175 V CB -0.752 31.197 31.823 0.211 0.000 0.666 175 V HN 0.383 nan 8.190 nan 0.000 0.456 176 Y N 0.242 120.518 120.300 -0.039 0.000 2.200 176 Y HA -0.243 4.309 4.550 0.003 0.000 0.290 176 Y C 2.537 178.310 175.900 -0.213 0.000 1.137 176 Y CA 1.548 59.598 58.100 -0.082 0.000 1.163 176 Y CB -0.733 37.722 38.460 -0.009 0.000 0.988 176 Y HN 0.234 nan 8.280 nan 0.000 0.518 177 C N 0.407 119.542 119.300 -0.274 0.000 2.413 177 C HA -0.158 4.303 4.460 0.002 0.000 0.276 177 C C 3.080 177.783 174.990 -0.478 0.000 1.236 177 C CA 1.299 60.051 59.018 -0.443 0.000 1.735 177 C CB -1.762 25.952 27.740 -0.043 0.000 2.031 177 C HN 0.736 nan 8.230 nan 0.000 0.474 178 A N 0.392 122.906 122.820 -0.510 0.000 1.883 178 A HA -0.178 4.144 4.320 0.002 0.000 0.217 178 A C 2.262 179.580 177.584 -0.443 0.000 1.186 178 A CA 2.404 54.058 52.037 -0.638 0.000 0.624 178 A CB -0.891 17.270 19.000 -1.399 0.000 0.822 178 A HN 0.564 nan 8.150 nan 0.000 0.444 179 S N -0.826 114.677 115.700 -0.327 0.000 2.359 179 S HA -0.227 4.245 4.470 0.002 0.000 0.224 179 S C 1.974 176.378 174.600 -0.327 0.000 1.035 179 S CA 1.515 59.631 58.200 -0.139 0.000 1.018 179 S CB -0.796 62.435 63.200 0.052 0.000 0.876 179 S HN 0.717 nan 8.310 nan 0.000 0.448 180 C N 1.356 120.341 119.300 -0.525 0.000 2.413 180 C HA -0.029 4.432 4.460 0.002 0.000 0.276 180 C C 2.460 177.297 174.990 -0.256 0.000 1.248 180 C CA 0.357 59.092 59.018 -0.472 0.000 1.742 180 C CB -1.424 25.769 27.740 -0.913 0.000 2.017 180 C HN 0.550 nan 8.230 nan 0.000 0.481 181 I N -0.052 120.343 120.570 -0.291 0.000 2.179 181 I HA -0.251 3.920 4.170 0.002 0.000 0.242 181 I C 2.631 178.580 176.117 -0.279 0.000 1.088 181 I CA 1.487 62.667 61.300 -0.199 0.000 1.357 181 I CB -0.601 37.286 38.000 -0.187 0.000 1.051 181 I HN 0.376 nan 8.210 nan 0.000 0.409 182 C N -0.158 118.844 119.300 -0.497 0.000 2.413 182 C HA -0.242 4.220 4.460 0.002 0.000 0.276 182 C C 2.825 177.289 174.990 -0.876 0.000 1.248 182 C CA 0.872 59.394 59.018 -0.828 0.000 1.742 182 C CB -1.004 25.875 27.740 -1.436 0.000 2.017 182 C HN 0.512 nan 8.230 nan 0.000 0.481 183 Y N 0.990 120.795 120.300 -0.824 0.000 2.145 183 Y HA -0.213 4.339 4.550 0.003 0.000 0.286 183 Y C 2.502 178.368 175.900 -0.057 0.000 1.145 183 Y CA 1.846 59.758 58.100 -0.312 0.000 1.148 183 Y CB -0.352 38.082 38.460 -0.044 0.000 0.981 183 Y HN 0.246 nan 8.280 nan 0.000 0.507 184 M N -0.562 119.140 119.600 0.170 0.000 2.132 184 M HA -0.206 4.275 4.480 0.002 0.000 0.263 184 M C 1.824 178.297 176.300 0.288 0.000 1.065 184 M CA 1.490 56.942 55.300 0.252 0.000 1.122 184 M CB -0.361 32.337 32.600 0.163 0.000 1.365 184 M HN 0.273 nan 8.290 nan 0.000 0.411 185 L N 0.057 121.325 121.223 0.076 0.000 2.599 185 L HA -0.009 4.332 4.340 0.002 0.000 0.230 185 L C 0.438 177.301 176.870 -0.012 0.000 1.141 185 L CA -0.107 54.789 54.840 0.094 0.000 0.877 185 L CB -0.860 41.167 42.059 -0.054 0.000 1.009 185 L HN 0.450 nan 8.230 nan 0.000 0.447 186 N N 1.996 120.545 118.700 -0.252 0.000 2.714 186 N HA -0.261 4.481 4.740 0.002 0.000 0.252 186 N C -0.503 174.869 175.510 -0.231 0.000 1.014 186 N CA 0.453 53.233 53.050 -0.449 0.000 0.735 186 N CB -0.967 36.963 38.487 -0.929 0.000 0.924 186 N HN 0.467 nan 8.380 nan 0.000 0.540 187 N N 0.008 118.535 118.700 -0.288 0.000 2.616 187 N HA 0.163 4.905 4.740 0.002 0.000 0.281 187 N C -0.752 174.608 175.510 -0.250 0.000 1.145 187 N CA -0.521 52.436 53.050 -0.154 0.000 0.919 187 N CB 0.020 38.441 38.487 -0.111 0.000 1.509 187 N HN 0.271 nan 8.380 nan 0.000 0.537 188 W N 2.042 123.337 121.300 -0.009 0.000 3.438 188 W HA 0.150 4.811 4.660 0.002 0.000 0.322 188 W C 1.852 178.383 176.519 0.020 0.000 1.261 188 W CA -0.113 57.240 57.345 0.013 0.000 1.788 188 W CB 0.101 29.574 29.460 0.021 0.000 1.065 188 W HN 0.649 nan 8.180 nan 0.000 0.715 189 S N -1.384 114.390 115.700 0.123 0.000 2.561 189 S HA 0.010 4.481 4.470 0.002 0.000 0.225 189 S C 1.947 176.592 174.600 0.074 0.000 0.977 189 S CA 0.815 59.071 58.200 0.092 0.000 0.926 189 S CB -0.380 62.847 63.200 0.045 0.000 0.769 189 S HN 0.258 nan 8.310 nan 0.000 0.533 190 G N 1.413 110.241 108.800 0.048 0.000 2.598 190 G HA2 0.297 4.258 3.960 0.002 0.000 0.215 190 G HA3 0.297 4.258 3.960 0.002 0.000 0.215 190 G C 0.382 175.371 174.900 0.148 0.000 1.131 190 G CA 0.597 45.723 45.100 0.043 0.000 0.785 190 G HN 0.750 nan 8.290 nan 0.000 0.539 191 M N -2.375 117.351 119.600 0.210 0.000 2.644 191 M HA 0.493 4.975 4.480 0.002 0.000 0.273 191 M C -2.111 174.320 176.300 0.219 0.000 1.253 191 M CA -1.026 54.456 55.300 0.304 0.000 0.852 191 M CB 2.144 35.038 32.600 0.490 0.000 1.708 191 M HN -0.184 nan 8.290 nan 0.000 0.471 192 D N 2.148 122.642 120.400 0.156 0.000 2.500 192 D HA 0.238 4.879 4.640 0.002 0.000 0.219 192 D C 0.696 177.062 176.300 0.110 0.000 1.137 192 D CA -0.183 53.871 54.000 0.090 0.000 0.946 192 D CB 0.813 41.626 40.800 0.022 0.000 1.022 192 D HN 0.857 nan 8.370 nan 0.000 0.518 193 M N 3.089 122.768 119.600 0.133 0.000 2.143 193 M HA -0.234 4.248 4.480 0.002 0.000 0.258 193 M C 1.830 178.154 176.300 0.041 0.000 1.071 193 M CA 1.549 56.909 55.300 0.099 0.000 1.088 193 M CB 0.148 32.761 32.600 0.023 0.000 1.360 193 M HN 0.227 nan 8.290 nan 0.000 0.404 194 K N 0.167 120.580 120.400 0.021 0.000 2.026 194 K HA -0.201 4.120 4.320 0.002 0.000 0.208 194 K C 1.843 178.451 176.600 0.014 0.000 1.048 194 K CA 1.670 57.957 56.287 0.001 0.000 0.929 194 K CB -0.027 32.470 32.500 -0.004 0.000 0.713 194 K HN 0.366 nan 8.250 nan 0.000 0.439 195 K N -0.112 120.302 120.400 0.024 0.000 2.097 195 K HA -0.075 4.247 4.320 0.002 0.000 0.205 195 K C 2.108 178.749 176.600 0.068 0.000 1.050 195 K CA 1.006 57.309 56.287 0.027 0.000 0.938 195 K CB -0.063 32.432 32.500 -0.009 0.000 0.718 195 K HN 0.199 nan 8.250 nan 0.000 0.442 196 A N 1.570 124.447 122.820 0.094 0.000 1.877 196 A HA -0.156 4.165 4.320 0.002 0.000 0.216 196 A C 2.085 179.764 177.584 0.157 0.000 1.186 196 A CA 1.292 53.431 52.037 0.171 0.000 0.620 196 A CB -0.594 18.557 19.000 0.251 0.000 0.822 196 A HN 0.171 nan 8.150 nan 0.000 0.443 197 I N -0.445 120.169 120.570 0.074 0.000 2.264 197 I HA -0.236 3.936 4.170 0.002 0.000 0.248 197 I C 2.851 178.965 176.117 -0.005 0.000 1.111 197 I CA 1.520 62.822 61.300 0.003 0.000 1.382 197 I CB -0.255 37.710 38.000 -0.060 0.000 1.060 197 I HN 0.455 nan 8.210 nan 0.000 0.418 198 S N 0.243 115.957 115.700 0.024 0.000 2.356 198 S HA -0.279 4.192 4.470 0.002 0.000 0.223 198 S C 2.189 176.819 174.600 0.051 0.000 1.032 198 S CA 1.400 59.611 58.200 0.017 0.000 1.005 198 S CB -0.469 62.748 63.200 0.030 0.000 0.867 198 S HN 0.500 nan 8.310 nan 0.000 0.449 199 Y N 1.825 122.123 120.300 -0.003 0.000 2.181 199 Y HA -0.065 4.486 4.550 0.002 0.000 0.288 199 Y C 1.960 177.872 175.900 0.020 0.000 1.146 199 Y CA 1.897 60.005 58.100 0.013 0.000 1.164 199 Y CB -0.369 38.112 38.460 0.034 0.000 0.982 199 Y HN 0.306 nan 8.280 nan 0.000 0.515 200 I N -0.264 120.391 120.570 0.142 0.000 2.226 200 I HA -0.340 3.831 4.170 0.002 0.000 0.245 200 I C 2.585 178.710 176.117 0.014 0.000 1.100 200 I CA 1.474 62.820 61.300 0.077 0.000 1.374 200 I CB -0.478 37.581 38.000 0.099 0.000 1.057 200 I HN 0.187 nan 8.210 nan 0.000 0.413 201 R N 0.769 121.245 120.500 -0.041 0.000 2.070 201 R HA -0.120 4.222 4.340 0.002 0.000 0.233 201 R C 2.389 178.686 176.300 -0.005 0.000 1.137 201 R CA 1.365 57.458 56.100 -0.011 0.000 0.945 201 R CB -0.303 29.937 30.300 -0.100 0.000 0.845 201 R HN 0.343 nan 8.270 nan 0.000 0.430 202 R N 0.465 120.913 120.500 -0.087 0.000 2.303 202 R HA -0.077 4.265 4.340 0.002 0.000 0.225 202 R C 2.121 178.314 176.300 -0.178 0.000 1.114 202 R CA 1.422 57.448 56.100 -0.123 0.000 1.007 202 R CB -0.158 30.054 30.300 -0.147 0.000 0.861 202 R HN 0.275 nan 8.270 nan 0.000 0.471 203 S N -0.150 115.417 115.700 -0.221 0.000 2.558 203 S HA 0.003 4.474 4.470 0.002 0.000 0.217 203 S C 0.942 175.448 174.600 -0.156 0.000 0.975 203 S CA -0.256 57.805 58.200 -0.232 0.000 0.912 203 S CB 0.007 63.043 63.200 -0.272 0.000 0.776 203 S HN 0.195 nan 8.310 nan 0.000 0.526 204 M N 3.004 122.545 119.600 -0.099 0.000 2.238 204 M HA 0.220 4.702 4.480 0.002 0.000 0.350 204 M C 0.347 176.557 176.300 -0.150 0.000 1.321 204 M CA 0.009 55.228 55.300 -0.136 0.000 1.097 204 M CB 0.795 33.359 32.600 -0.060 0.000 1.713 204 M HN 0.335 nan 8.290 nan 0.000 0.455 205 S N 3.262 118.815 115.700 -0.246 0.000 2.681 205 S HA 0.221 4.692 4.470 0.002 0.000 0.270 205 S C 0.692 175.167 174.600 -0.208 0.000 1.209 205 S CA -0.494 57.562 58.200 -0.241 0.000 0.988 205 S CB 0.528 63.480 63.200 -0.414 0.000 1.006 205 S HN 0.731 nan 8.310 nan 0.000 0.558 206 Y N 0.643 120.906 120.300 -0.063 0.000 2.421 206 Y HA 0.070 4.622 4.550 0.002 0.000 0.292 206 Y C 1.530 177.420 175.900 -0.018 0.000 1.136 206 Y CA 1.290 59.370 58.100 -0.033 0.000 1.255 206 Y CB -0.739 37.712 38.460 -0.015 0.000 0.991 206 Y HN 0.633 nan 8.280 nan 0.000 0.552 207 D N -0.968 119.009 120.400 -0.705 0.000 2.340 207 D HA -0.067 4.575 4.640 0.002 0.000 0.220 207 D C 0.180 176.383 176.300 -0.162 0.000 1.039 207 D CA 0.534 54.338 54.000 -0.326 0.000 0.866 207 D CB -0.631 39.966 40.800 -0.339 0.000 0.913 207 D HN 0.471 nan 8.370 nan 0.000 0.523 208 N N -1.085 117.446 118.700 -0.282 0.000 2.984 208 N HA -0.095 4.646 4.740 0.002 0.000 0.227 208 N C 0.678 175.879 175.510 -0.516 0.000 0.903 208 N CA 1.123 54.006 53.050 -0.278 0.000 0.995 208 N CB -1.619 36.809 38.487 -0.099 0.000 1.065 208 N HN 0.482 nan 8.380 nan 0.000 0.585 209 G N -0.001 108.183 108.800 -1.027 0.000 2.557 209 G HA2 0.606 4.568 3.960 0.002 0.000 0.292 209 G HA3 0.606 4.568 3.960 0.002 0.000 0.292 209 G C -0.281 174.105 174.900 -0.855 0.000 1.237 209 G CA -0.359 43.794 45.100 -1.578 0.000 0.978 209 G HN 0.032 nan 8.290 nan 0.000 0.498 210 L N 0.286 121.091 121.223 -0.698 0.000 2.317 210 L HA 0.693 5.034 4.340 0.002 0.000 0.281 210 L C 0.749 177.443 176.870 -0.294 0.000 1.024 210 L CA -0.550 54.069 54.840 -0.367 0.000 0.810 210 L CB 1.253 43.184 42.059 -0.213 0.000 1.240 210 L HN 0.712 nan 8.230 nan 0.000 0.427 211 A N 2.088 124.782 122.820 -0.210 0.000 2.263 211 A HA 0.503 4.825 4.320 0.002 0.000 0.318 211 A C 0.755 178.283 177.584 -0.093 0.000 1.111 211 A CA -0.352 51.602 52.037 -0.138 0.000 0.901 211 A CB 0.632 19.557 19.000 -0.125 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.601 119.155 119.800 -0.074 0.000 2.291 212 Q HA 0.070 4.412 4.340 0.002 0.000 0.206 212 Q C 0.744 176.769 176.000 0.042 0.000 0.976 212 Q CA 1.401 57.182 55.803 -0.036 0.000 0.875 212 Q CB -0.059 28.634 28.738 -0.075 0.000 0.927 212 Q HN 0.909 nan 8.270 nan 0.000 0.450 213 G N -1.467 107.307 108.800 -0.043 0.000 2.576 213 G HA2 0.513 4.474 3.960 0.002 0.000 0.290 213 G HA3 0.513 4.474 3.960 0.002 0.000 0.290 213 G C -1.549 173.250 174.900 -0.168 0.000 1.442 213 G CA -0.391 44.638 45.100 -0.118 0.000 0.792 213 G HN 0.139 nan 8.290 nan 0.000 0.491 214 A N -0.780 121.905 122.820 -0.225 0.000 2.565 214 A HA 0.517 4.839 4.320 0.002 0.000 0.237 214 A C 1.793 179.338 177.584 -0.065 0.000 1.053 214 A CA 1.816 53.767 52.037 -0.143 0.000 0.755 214 A CB -0.330 18.594 19.000 -0.126 0.000 0.980 214 A HN 2.855 nan 8.150 nan 0.000 0.506 215 G N 0.790 109.565 108.800 -0.042 0.000 2.304 215 G HA2 -0.204 3.758 3.960 0.002 0.000 0.252 215 G HA3 -0.204 3.758 3.960 0.002 0.000 0.252 215 G C 0.232 175.137 174.900 0.009 0.000 1.014 215 G CA 0.423 45.523 45.100 -0.001 0.000 0.619 215 G HN 0.760 nan 8.290 nan 0.000 0.525 216 L N 1.234 122.447 121.223 -0.017 0.000 2.476 216 L HA 0.450 4.791 4.340 0.002 0.000 0.255 216 L C 1.083 177.943 176.870 -0.017 0.000 1.218 216 L CA -0.454 54.380 54.840 -0.010 0.000 0.819 216 L CB 0.517 42.561 42.059 -0.024 0.000 1.119 216 L HN 0.489 nan 8.230 nan 0.000 0.485 217 E N 0.465 120.667 120.200 0.003 0.000 2.366 217 E HA 0.087 4.439 4.350 0.002 0.000 0.266 217 E C -0.186 176.395 176.600 -0.031 0.000 1.015 217 E CA -0.392 56.011 56.400 0.005 0.000 0.906 217 E CB 0.666 30.395 29.700 0.048 0.000 0.979 217 E HN 0.629 nan 8.360 nan 0.000 0.443 218 S N 4.567 120.190 115.700 -0.128 0.000 2.563 218 S HA -0.013 4.458 4.470 0.002 0.000 0.284 218 S C -0.210 174.371 174.600 -0.033 0.000 1.331 218 S CA -0.334 57.707 58.200 -0.264 0.000 1.047 218 S CB 0.800 63.603 63.200 -0.661 0.000 0.859 218 S HN 0.691 nan 8.310 nan 0.000 0.514 219 H N 0.723 119.683 119.070 -0.183 0.000 2.996 219 H HA 0.350 4.907 4.556 0.002 0.000 0.368 219 H C 1.105 176.515 175.328 0.136 0.000 1.185 219 H CA 0.019 56.097 56.048 0.050 0.000 1.160 219 H CB 1.468 31.223 29.762 -0.011 0.000 1.820 219 H HN 0.726 nan 8.280 nan 0.000 0.547 220 G N 1.852 110.672 108.800 0.033 0.000 2.442 220 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 220 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 220 G C 1.435 176.512 174.900 0.295 0.000 1.141 220 G CA 0.902 46.162 45.100 0.266 0.000 0.763 220 G HN 0.657 nan 8.290 nan 0.000 0.554 221 G N 0.924 109.956 108.800 0.386 0.000 2.414 221 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 221 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 221 G C 2.237 177.115 174.900 -0.038 0.000 1.188 221 G CA 1.851 46.892 45.100 -0.099 0.000 0.783 221 G HN 0.662 nan 8.290 nan 0.000 0.537 222 S N 0.092 115.832 115.700 0.067 0.000 2.402 222 S HA -0.094 4.378 4.470 0.002 0.000 0.229 222 S C 2.225 176.823 174.600 -0.004 0.000 1.021 222 S CA 1.894 60.086 58.200 -0.013 0.000 0.974 222 S CB -0.686 62.488 63.200 -0.043 0.000 0.800 222 S HN 0.266 nan 8.310 nan 0.000 0.484 223 T N 2.019 116.581 114.554 0.014 0.000 2.746 223 T HA 0.007 4.358 4.350 0.002 0.000 0.267 223 T C 1.276 175.991 174.700 0.025 0.000 1.039 223 T CA 1.413 63.498 62.100 -0.026 0.000 1.142 223 T CB -0.565 68.285 68.868 -0.029 0.000 0.866 223 T HN 0.500 nan 8.240 nan 0.000 0.444 224 F N 1.595 121.534 119.950 -0.018 0.000 2.075 224 F HA -0.175 4.354 4.527 0.002 0.000 0.297 224 F C 2.453 178.194 175.800 -0.099 0.000 1.113 224 F CA 0.812 58.788 58.000 -0.040 0.000 1.218 224 F CB -0.934 38.084 39.000 0.031 0.000 0.984 224 F HN 0.149 nan 8.300 nan 0.000 0.472 225 C N 1.122 120.307 119.300 -0.192 0.000 2.401 225 C HA -0.144 4.317 4.460 0.002 0.000 0.276 225 C C 3.093 177.997 174.990 -0.144 0.000 1.233 225 C CA 1.323 60.175 59.018 -0.276 0.000 1.753 225 C CB -2.007 25.717 27.740 -0.027 0.000 2.029 225 C HN 0.769 nan 8.230 nan 0.000 0.478 226 G N 0.533 109.296 108.800 -0.063 0.000 2.434 226 G HA2 -0.111 3.850 3.960 0.002 0.000 0.214 226 G HA3 -0.111 3.850 3.960 0.002 0.000 0.214 226 G C 1.376 176.281 174.900 0.008 0.000 1.202 226 G CA 0.782 45.897 45.100 0.024 0.000 0.788 226 G HN 0.350 nan 8.290 nan 0.000 0.539 227 I N 2.119 122.661 120.570 -0.047 0.000 2.127 227 I HA -0.167 4.004 4.170 0.002 0.000 0.241 227 I C 3.321 179.380 176.117 -0.097 0.000 1.075 227 I CA 1.331 62.615 61.300 -0.027 0.000 1.334 227 I CB -1.447 36.525 38.000 -0.047 0.000 1.040 227 I HN 0.264 nan 8.210 nan 0.000 0.405 228 A N 0.240 122.869 122.820 -0.318 0.000 1.940 228 A HA -0.201 4.120 4.320 0.002 0.000 0.219 228 A C 2.606 180.189 177.584 -0.003 0.000 1.176 228 A CA 2.231 54.096 52.037 -0.286 0.000 0.631 228 A CB -0.786 17.705 19.000 -0.848 0.000 0.814 228 A HN 0.438 nan 8.150 nan 0.000 0.446 229 S N -0.249 115.487 115.700 0.060 0.000 2.356 229 S HA -0.088 4.384 4.470 0.002 0.000 0.223 229 S C 1.839 176.498 174.600 0.098 0.000 1.032 229 S CA 1.434 59.722 58.200 0.148 0.000 1.005 229 S CB -0.451 62.849 63.200 0.166 0.000 0.867 229 S HN 0.527 nan 8.310 nan 0.000 0.449 230 L N 0.663 121.918 121.223 0.054 0.000 2.046 230 L HA -0.181 4.161 4.340 0.002 0.000 0.208 230 L C 2.600 179.480 176.870 0.018 0.000 1.077 230 L CA 0.939 55.789 54.840 0.016 0.000 0.747 230 L CB -0.771 41.304 42.059 0.026 0.000 0.896 230 L HN 0.425 nan 8.230 nan 0.000 0.432 231 C N -0.559 118.765 119.300 0.040 0.000 2.429 231 C HA -0.151 4.311 4.460 0.002 0.000 0.277 231 C C 2.657 177.700 174.990 0.089 0.000 1.262 231 C CA 0.198 59.248 59.018 0.055 0.000 1.733 231 C CB -0.740 27.029 27.740 0.049 0.000 2.010 231 C HN 0.399 nan 8.230 nan 0.000 0.483 232 L N 0.243 121.530 121.223 0.108 0.000 2.131 232 L HA -0.058 4.284 4.340 0.002 0.000 0.210 232 L C 2.303 179.370 176.870 0.329 0.000 1.092 232 L CA 1.797 56.752 54.840 0.192 0.000 0.759 232 L CB -0.668 41.504 42.059 0.187 0.000 0.903 232 L HN 0.377 nan 8.230 nan 0.000 0.435 233 M N -1.716 117.892 119.600 0.014 0.000 2.541 233 M HA 0.213 4.694 4.480 0.002 0.000 0.252 233 M C 1.222 177.385 176.300 -0.228 0.000 1.125 233 M CA 0.717 55.754 55.300 -0.440 0.000 1.091 233 M CB -0.115 32.178 32.600 -0.513 0.000 1.420 233 M HN 0.306 nan 8.290 nan 0.000 0.486 234 G N 2.306 111.079 108.800 -0.046 0.000 2.272 234 G HA2 -0.257 3.705 3.960 0.002 0.000 0.280 234 G HA3 -0.257 3.705 3.960 0.002 0.000 0.280 234 G C 0.225 175.093 174.900 -0.053 0.000 1.067 234 G CA 0.283 45.375 45.100 -0.013 0.000 0.902 234 G HN 0.573 nan 8.290 nan 0.000 0.500 235 K N -0.666 119.696 120.400 -0.064 0.000 2.564 235 K HA 0.347 4.669 4.320 0.002 0.000 0.201 235 K C 1.953 178.523 176.600 -0.050 0.000 1.086 235 K CA -0.508 55.734 56.287 -0.074 0.000 1.062 235 K CB 0.492 32.919 32.500 -0.122 0.000 0.849 235 K HN 0.321 nan 8.250 nan 0.000 0.529 236 L N 1.579 122.801 121.223 -0.001 0.000 1.956 236 L HA -0.254 4.087 4.340 0.002 0.000 0.216 236 L C 1.923 178.832 176.870 0.066 0.000 1.073 236 L CA 2.039 56.912 54.840 0.055 0.000 0.762 236 L CB -0.016 42.093 42.059 0.083 0.000 0.889 236 L HN 0.304 nan 8.230 nan 0.000 0.433 237 E N -0.460 119.770 120.200 0.051 0.000 2.204 237 E HA -0.284 4.067 4.350 0.002 0.000 0.195 237 E C 1.999 178.613 176.600 0.023 0.000 0.990 237 E CA 1.357 57.788 56.400 0.053 0.000 0.821 237 E CB 0.063 29.787 29.700 0.039 0.000 0.750 237 E HN 0.458 nan 8.360 nan 0.000 0.477 238 E N -0.586 119.606 120.200 -0.014 0.000 2.216 238 E HA -0.104 4.248 4.350 0.002 0.000 0.192 238 E C 1.604 178.154 176.600 -0.084 0.000 0.988 238 E CA 0.754 57.129 56.400 -0.041 0.000 0.834 238 E CB 0.371 30.038 29.700 -0.054 0.000 0.772 238 E HN 0.129 nan 8.360 nan 0.000 0.479 239 V N 0.292 120.118 119.914 -0.147 0.000 2.599 239 V HA 0.046 4.167 4.120 0.002 0.000 0.245 239 V C 0.601 176.455 176.094 -0.401 0.000 1.046 239 V CA 0.869 62.971 62.300 -0.329 0.000 1.065 239 V CB -0.085 31.429 31.823 -0.514 0.000 0.703 239 V HN 0.095 nan 8.190 nan 0.000 0.464 240 F N 0.486 120.429 119.950 -0.012 0.000 2.495 240 F HA 0.487 5.015 4.527 0.003 0.000 0.327 240 F C 0.876 176.674 175.800 -0.004 0.000 1.103 240 F CA -0.765 57.228 58.000 -0.010 0.000 0.949 240 F CB 1.640 40.633 39.000 -0.011 0.000 1.142 240 F HN -0.024 nan 8.300 nan 0.000 0.457 241 S N 1.038 116.866 115.700 0.213 0.000 2.596 241 S HA 0.041 4.512 4.470 0.002 0.000 0.260 241 S C 1.134 175.794 174.600 0.100 0.000 1.336 241 S CA -0.339 57.930 58.200 0.115 0.000 0.993 241 S CB 1.126 64.377 63.200 0.084 0.000 0.923 241 S HN 0.883 nan 8.310 nan 0.000 0.567 242 E N 0.774 121.013 120.200 0.066 0.000 2.077 242 E HA -0.234 4.117 4.350 0.002 0.000 0.193 242 E C 1.936 178.559 176.600 0.039 0.000 0.989 242 E CA 1.412 57.843 56.400 0.051 0.000 0.800 242 E CB -0.217 29.507 29.700 0.040 0.000 0.746 242 E HN 0.763 nan 8.360 nan 0.000 0.452 243 K N 0.739 121.161 120.400 0.036 0.000 2.026 243 K HA -0.196 4.125 4.320 0.002 0.000 0.208 243 K C 1.965 178.573 176.600 0.013 0.000 1.048 243 K CA 1.901 58.203 56.287 0.024 0.000 0.929 243 K CB 0.011 32.526 32.500 0.026 0.000 0.713 243 K HN 0.148 nan 8.250 nan 0.000 0.439 244 E N 0.367 120.581 120.200 0.024 0.000 2.051 244 E HA -0.183 4.168 4.350 0.002 0.000 0.192 244 E C 2.060 178.597 176.600 -0.105 0.000 0.991 244 E CA 1.492 57.877 56.400 -0.025 0.000 0.799 244 E CB -0.131 29.611 29.700 0.070 0.000 0.748 244 E HN 0.284 nan 8.360 nan 0.000 0.449 245 L N 1.318 122.515 121.223 -0.043 0.000 2.131 245 L HA -0.205 4.136 4.340 0.002 0.000 0.210 245 L C 2.086 178.938 176.870 -0.030 0.000 1.092 245 L CA 0.644 55.451 54.840 -0.055 0.000 0.759 245 L CB -0.423 41.653 42.059 0.029 0.000 0.903 245 L HN 0.165 nan 8.230 nan 0.000 0.435 246 N N 0.268 118.964 118.700 -0.005 0.000 2.142 246 N HA -0.143 4.599 4.740 0.002 0.000 0.186 246 N C 1.928 177.442 175.510 0.007 0.000 1.023 246 N CA 1.185 54.240 53.050 0.009 0.000 0.852 246 N CB -0.183 38.312 38.487 0.012 0.000 0.998 246 N HN 0.344 nan 8.380 nan 0.000 0.424 247 R N 0.572 121.064 120.500 -0.013 0.000 2.081 247 R HA 0.063 4.404 4.340 0.002 0.000 0.235 247 R C 2.312 178.617 176.300 0.008 0.000 1.131 247 R CA 0.812 56.910 56.100 -0.004 0.000 0.960 247 R CB -0.296 29.987 30.300 -0.028 0.000 0.856 247 R HN 0.233 nan 8.270 nan 0.000 0.436 248 I N 1.105 121.635 120.570 -0.067 0.000 2.179 248 I HA -0.295 3.876 4.170 0.002 0.000 0.242 248 I C 2.115 178.280 176.117 0.080 0.000 1.088 248 I CA 1.474 62.736 61.300 -0.063 0.000 1.357 248 I CB -0.256 37.605 38.000 -0.232 0.000 1.051 248 I HN 0.134 nan 8.210 nan 0.000 0.409 249 K N 0.395 120.828 120.400 0.055 0.000 2.032 249 K HA -0.255 4.066 4.320 0.002 0.000 0.209 249 K C 2.250 178.920 176.600 0.117 0.000 1.048 249 K CA 1.558 57.903 56.287 0.097 0.000 0.927 249 K CB -0.267 32.281 32.500 0.080 0.000 0.712 249 K HN 0.061 nan 8.250 nan 0.000 0.441 250 R N 0.617 121.174 120.500 0.094 0.000 2.083 250 R HA -0.199 4.142 4.340 0.002 0.000 0.237 250 R C 1.867 178.228 176.300 0.102 0.000 1.137 250 R CA 1.839 57.986 56.100 0.078 0.000 0.951 250 R CB -0.872 29.465 30.300 0.061 0.000 0.851 250 R HN 0.420 nan 8.270 nan 0.000 0.434 251 W N -0.203 121.083 121.300 -0.022 0.000 2.338 251 W HA -0.234 4.427 4.660 0.002 0.000 0.304 251 W C 2.001 178.529 176.519 0.014 0.000 1.212 251 W CA 1.713 59.044 57.345 -0.023 0.000 1.264 251 W CB -0.477 28.945 29.460 -0.064 0.000 1.142 251 W HN 0.175 nan 8.180 nan 0.000 0.512 252 C N -0.432 119.044 119.300 0.292 0.000 2.462 252 C HA -0.176 4.285 4.460 0.002 0.000 0.278 252 C C 2.593 177.622 174.990 0.066 0.000 1.253 252 C CA 0.993 60.128 59.018 0.195 0.000 1.713 252 C CB -1.565 26.338 27.740 0.270 0.000 2.049 252 C HN 0.425 nan 8.230 nan 0.000 0.477 253 I N 0.713 121.339 120.570 0.094 0.000 2.530 253 I HA -0.164 4.007 4.170 0.002 0.000 0.257 253 I C 2.075 178.180 176.117 -0.021 0.000 1.179 253 I CA 1.569 62.923 61.300 0.091 0.000 1.440 253 I CB -0.189 37.864 38.000 0.089 0.000 1.087 253 I HN 0.236 nan 8.210 nan 0.000 0.440 254 M N -0.457 119.074 119.600 -0.115 0.000 2.619 254 M HA 0.016 4.497 4.480 0.002 0.000 0.251 254 M C 1.659 177.801 176.300 -0.263 0.000 1.106 254 M CA 0.746 55.931 55.300 -0.192 0.000 1.086 254 M CB -0.841 31.625 32.600 -0.224 0.000 1.465 254 M HN 0.166 nan 8.290 nan 0.000 0.506 255 R N 0.262 120.616 120.500 -0.243 0.000 2.236 255 R HA 0.045 4.386 4.340 0.002 0.000 0.208 255 R C 0.872 176.897 176.300 -0.458 0.000 1.036 255 R CA 0.185 56.143 56.100 -0.237 0.000 1.001 255 R CB -0.520 29.779 30.300 -0.003 0.000 0.896 255 R HN 0.532 nan 8.270 nan 0.000 0.464 256 Q N 1.180 120.703 119.800 -0.462 0.000 2.295 256 Q HA -0.005 4.336 4.340 0.002 0.000 0.259 256 Q C 0.196 175.843 176.000 -0.588 0.000 0.976 256 Q CA 0.014 55.315 55.803 -0.838 0.000 0.923 256 Q CB 0.887 29.117 28.738 -0.847 0.000 1.185 256 Q HN -0.023 nan 8.270 nan 0.000 0.410 257 Q N 2.641 122.085 119.800 -0.594 0.000 2.442 257 Q HA 0.094 4.435 4.340 0.002 0.000 0.228 257 Q C 0.267 176.079 176.000 -0.313 0.000 0.902 257 Q CA 1.444 56.997 55.803 -0.416 0.000 0.933 257 Q CB 0.587 29.074 28.738 -0.418 0.000 1.071 257 Q HN 0.881 nan 8.270 nan 0.000 0.562 258 N N -1.433 117.057 118.700 -0.350 0.000 2.473 258 N HA 0.038 4.779 4.740 0.002 0.000 0.319 258 N C 0.774 176.141 175.510 -0.237 0.000 0.632 258 N CA 0.470 53.395 53.050 -0.209 0.000 0.968 258 N CB -0.241 38.183 38.487 -0.106 0.000 2.133 258 N HN 0.095 nan 8.380 nan 0.000 1.457 259 G N -1.037 107.558 108.800 -0.341 0.000 2.736 259 G HA2 0.589 4.550 3.960 0.002 0.000 0.229 259 G HA3 0.589 4.550 3.960 0.002 0.000 0.229 259 G C -1.482 173.196 174.900 -0.369 0.000 1.380 259 G CA -0.340 44.609 45.100 -0.251 0.000 1.040 259 G HN 0.118 nan 8.290 nan 0.000 0.568 260 Y N -0.595 119.633 120.300 -0.120 0.000 2.462 260 Y HA 0.439 4.991 4.550 0.003 0.000 0.346 260 Y C 0.533 176.440 175.900 0.012 0.000 0.976 260 Y CA -0.869 57.190 58.100 -0.068 0.000 1.044 260 Y CB 1.807 40.309 38.460 0.071 0.000 1.230 260 Y HN 0.726 nan 8.280 nan 0.000 0.455 261 H N -1.353 117.697 119.070 -0.032 0.000 2.595 261 H HA 0.617 5.175 4.556 0.002 0.000 0.346 261 H C 0.461 175.461 175.328 -0.547 0.000 1.181 261 H CA -0.881 55.035 56.048 -0.220 0.000 1.242 261 H CB 2.018 31.661 29.762 -0.198 0.000 1.652 261 H HN 0.828 nan 8.280 nan 0.000 0.548 262 G N 0.307 108.533 108.800 -0.956 0.000 2.683 262 G HA2 0.109 4.070 3.960 0.002 0.000 0.213 262 G HA3 0.109 4.070 3.960 0.002 0.000 0.213 262 G C 0.401 174.871 174.900 -0.717 0.000 1.142 262 G CA -0.212 44.124 45.100 -1.273 0.000 0.793 262 G HN 0.555 nan 8.290 nan 0.000 0.534 263 R N -0.756 119.325 120.500 -0.698 0.000 2.680 263 R HA 0.325 4.667 4.340 0.002 0.000 0.269 263 R C -3.113 172.674 176.300 -0.855 0.000 1.026 263 R CA -1.839 53.966 56.100 -0.492 0.000 0.889 263 R CB 1.915 32.083 30.300 -0.221 0.000 1.241 263 R HN -0.142 nan 8.270 nan 0.000 0.463 264 P HA -0.049 nan 4.420 nan 0.000 0.265 264 P C -0.550 176.588 177.300 -0.269 0.000 1.187 264 P CA 0.338 63.224 63.100 -0.356 0.000 0.766 264 P CB 0.345 31.970 31.700 -0.125 0.000 0.820 265 N N -0.804 117.826 118.700 -0.117 0.000 2.741 265 N HA -0.174 4.567 4.740 0.002 0.000 0.251 265 N C -0.369 175.100 175.510 -0.069 0.000 1.112 265 N CA 1.317 54.337 53.050 -0.049 0.000 0.750 265 N CB -0.778 37.688 38.487 -0.034 0.000 1.119 265 N HN 0.486 nan 8.380 nan 0.000 0.561 266 K N 0.530 120.842 120.400 -0.148 0.000 2.259 266 K HA 0.467 4.788 4.320 0.002 0.000 0.249 266 K C -2.198 174.434 176.600 0.053 0.000 0.942 266 K CA -1.491 54.746 56.287 -0.082 0.000 0.816 266 K CB 1.973 34.364 32.500 -0.182 0.000 1.155 266 K HN -0.086 nan 8.250 nan 0.000 0.428 267 P HA -0.006 nan 4.420 nan 0.000 0.269 267 P C 0.200 177.602 177.300 0.170 0.000 1.215 267 P CA -0.401 62.740 63.100 0.068 0.000 0.780 267 P CB 0.464 32.148 31.700 -0.026 0.000 0.898 268 V N -1.087 118.865 119.914 0.063 0.000 3.096 268 V HA 0.372 4.494 4.120 0.002 0.000 0.306 268 V C 0.082 176.379 176.094 0.338 0.000 1.088 268 V CA 0.015 62.339 62.300 0.040 0.000 1.129 268 V CB 0.466 32.053 31.823 -0.393 0.000 1.014 268 V HN 0.611 nan 8.190 nan 0.000 0.486 269 D N 1.405 122.051 120.400 0.410 0.000 2.970 269 D HA 0.306 4.948 4.640 0.002 0.000 0.230 269 D C 0.795 177.425 176.300 0.552 0.000 1.276 269 D CA -0.059 54.278 54.000 0.563 0.000 0.910 269 D CB 2.268 43.456 40.800 0.647 0.000 1.590 269 D HN 0.652 nan 8.370 nan 0.000 0.551 270 T N 1.872 116.774 114.554 0.581 0.000 2.649 270 T HA -0.226 4.126 4.350 0.002 0.000 0.268 270 T C 2.031 176.878 174.700 0.244 0.000 1.036 270 T CA 2.312 64.691 62.100 0.465 0.000 1.157 270 T CB -0.590 68.478 68.868 0.332 0.000 0.861 270 T HN 0.785 nan 8.240 nan 0.000 0.445 271 C N 0.309 119.733 119.300 0.205 0.000 2.409 271 C HA -0.060 4.402 4.460 0.002 0.000 0.284 271 C C 2.196 176.930 174.990 -0.426 0.000 1.354 271 C CA -0.163 58.725 59.018 -0.216 0.000 1.787 271 C CB -2.131 25.382 27.740 -0.380 0.000 1.900 271 C HN 0.511 nan 8.230 nan 0.000 0.520 272 Y N 1.837 122.228 120.300 0.151 0.000 2.571 272 Y HA 0.013 4.564 4.550 0.002 0.000 0.294 272 Y C 2.807 178.659 175.900 -0.080 0.000 1.141 272 Y CA 1.333 59.525 58.100 0.153 0.000 1.308 272 Y CB -0.535 38.066 38.460 0.235 0.000 1.002 272 Y HN 0.337 nan 8.280 nan 0.000 0.551 273 S N -0.488 115.215 115.700 0.005 0.000 2.447 273 S HA -0.144 4.328 4.470 0.002 0.000 0.233 273 S C 1.597 175.991 174.600 -0.344 0.000 1.006 273 S CA 1.033 59.145 58.200 -0.147 0.000 0.957 273 S CB -0.329 62.891 63.200 0.033 0.000 0.773 273 S HN 0.556 nan 8.310 nan 0.000 0.507 274 F N 0.028 119.678 119.950 -0.499 0.000 2.315 274 F HA 0.219 4.747 4.527 0.002 0.000 0.284 274 F C 1.557 176.994 175.800 -0.605 0.000 1.049 274 F CA -0.024 57.603 58.000 -0.621 0.000 1.323 274 F CB -0.703 37.854 39.000 -0.740 0.000 1.113 274 F HN 0.153 nan 8.300 nan 0.000 0.544 275 W N 0.566 121.434 121.300 -0.719 0.000 2.301 275 W HA -0.257 4.404 4.660 0.002 0.000 0.325 275 W C 2.339 178.616 176.519 -0.403 0.000 1.250 275 W CA 1.682 58.601 57.345 -0.710 0.000 1.261 275 W CB -0.951 28.256 29.460 -0.422 0.000 1.157 275 W HN -0.147 nan 8.180 nan 0.000 0.473 276 V N 0.211 120.115 119.914 -0.016 0.000 2.407 276 V HA -0.085 4.036 4.120 0.002 0.000 0.245 276 V C 2.388 178.308 176.094 -0.289 0.000 1.041 276 V CA 1.893 64.164 62.300 -0.048 0.000 1.040 276 V CB -1.562 30.270 31.823 0.016 0.000 0.671 276 V HN 0.384 nan 8.190 nan 0.000 0.455 277 G N 0.215 108.655 108.800 -0.601 0.000 2.476 277 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 277 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 277 G C 1.754 176.226 174.900 -0.714 0.000 1.164 277 G CA 1.226 45.888 45.100 -0.731 0.000 0.768 277 G HN 0.602 nan 8.290 nan 0.000 0.560 278 A N -0.028 122.353 122.820 -0.730 0.000 1.972 278 A HA 0.016 4.337 4.320 0.002 0.000 0.219 278 A C 2.525 179.994 177.584 -0.192 0.000 1.169 278 A CA 2.405 54.107 52.037 -0.558 0.000 0.635 278 A CB -0.749 17.660 19.000 -0.985 0.000 0.810 278 A HN 0.322 nan 8.150 nan 0.000 0.446 279 T N 0.327 114.834 114.554 -0.079 0.000 2.812 279 T HA -0.033 4.319 4.350 0.002 0.000 0.264 279 T C 1.804 176.519 174.700 0.026 0.000 1.042 279 T CA 1.308 63.428 62.100 0.033 0.000 1.140 279 T CB -0.338 68.595 68.868 0.109 0.000 0.870 279 T HN 0.361 nan 8.240 nan 0.000 0.445 280 L N 0.699 121.939 121.223 0.029 0.000 2.083 280 L HA -0.117 4.225 4.340 0.002 0.000 0.209 280 L C 2.620 179.567 176.870 0.129 0.000 1.083 280 L CA 1.190 56.111 54.840 0.135 0.000 0.752 280 L CB -0.383 41.844 42.059 0.281 0.000 0.899 280 L HN 0.175 nan 8.230 nan 0.000 0.433 281 K N 0.803 121.211 120.400 0.013 0.000 2.057 281 K HA -0.146 4.175 4.320 0.002 0.000 0.207 281 K C 1.946 178.558 176.600 0.019 0.000 1.049 281 K CA 1.511 57.806 56.287 0.013 0.000 0.931 281 K CB -0.349 32.057 32.500 -0.157 0.000 0.714 281 K HN 0.166 nan 8.250 nan 0.000 0.440 282 L N 0.359 121.583 121.223 0.001 0.000 2.191 282 L HA -0.093 4.249 4.340 0.002 0.000 0.212 282 L C 1.737 178.630 176.870 0.040 0.000 1.103 282 L CA 0.824 55.673 54.840 0.015 0.000 0.769 282 L CB -0.259 41.805 42.059 0.008 0.000 0.908 282 L HN 0.178 nan 8.230 nan 0.000 0.438 283 L N -0.591 120.667 121.223 0.058 0.000 2.627 283 L HA 0.024 4.365 4.340 0.002 0.000 0.232 283 L C 0.525 177.450 176.870 0.091 0.000 1.150 283 L CA -0.130 54.754 54.840 0.074 0.000 0.917 283 L CB -0.155 41.953 42.059 0.082 0.000 1.104 283 L HN 0.125 nan 8.230 nan 0.000 0.445 284 K N 0.378 120.827 120.400 0.082 0.000 3.069 284 K HA -0.200 4.121 4.320 0.002 0.000 0.267 284 K C 0.543 177.196 176.600 0.088 0.000 1.082 284 K CA 1.159 57.492 56.287 0.076 0.000 0.782 284 K CB -1.511 31.030 32.500 0.069 0.000 1.230 284 K HN 0.681 nan 8.250 nan 0.000 0.488 285 I N -4.962 115.688 120.570 0.133 0.000 4.160 285 I HA 0.249 4.420 4.170 0.002 0.000 0.325 285 I C 1.226 177.434 176.117 0.152 0.000 1.455 285 I CA -0.673 60.730 61.300 0.171 0.000 1.142 285 I CB 0.162 38.360 38.000 0.330 0.000 1.262 285 I HN -0.020 nan 8.210 nan 0.000 0.483 286 F N 3.472 123.436 119.950 0.024 0.000 2.269 286 F HA -0.182 4.346 4.527 0.002 0.000 0.301 286 F C 2.545 178.429 175.800 0.141 0.000 1.082 286 F CA 2.351 60.400 58.000 0.081 0.000 1.360 286 F CB -0.101 38.920 39.000 0.036 0.000 1.041 286 F HN 0.393 nan 8.300 nan 0.000 0.512 287 Q N -1.249 118.475 119.800 -0.127 0.000 2.297 287 Q HA -0.252 4.090 4.340 0.002 0.000 0.208 287 Q C 1.153 176.886 176.000 -0.445 0.000 0.981 287 Q CA 1.945 57.539 55.803 -0.348 0.000 0.876 287 Q CB -1.088 27.337 28.738 -0.521 0.000 0.921 287 Q HN 0.617 nan 8.270 nan 0.000 0.446 288 Y N 2.150 122.408 120.300 -0.070 0.000 2.466 288 Y HA 0.125 4.677 4.550 0.002 0.000 0.272 288 Y C 1.177 177.030 175.900 -0.078 0.000 1.169 288 Y CA -0.093 57.960 58.100 -0.078 0.000 1.285 288 Y CB 0.474 38.916 38.460 -0.031 0.000 1.078 288 Y HN 0.169 nan 8.280 nan 0.000 0.523 289 T N -1.740 112.815 114.554 0.002 0.000 2.788 289 T HA 0.062 4.413 4.350 0.002 0.000 0.280 289 T C 0.070 174.794 174.700 0.039 0.000 0.984 289 T CA -0.962 61.147 62.100 0.015 0.000 0.972 289 T CB 1.163 70.006 68.868 -0.041 0.000 1.039 289 T HN 0.108 nan 8.240 nan 0.000 0.530 290 N N 0.546 119.278 118.700 0.054 0.000 2.420 290 N HA 0.152 4.893 4.740 0.002 0.000 0.249 290 N C 0.289 175.925 175.510 0.211 0.000 1.033 290 N CA -0.513 52.580 53.050 0.072 0.000 0.944 290 N CB -0.017 38.473 38.487 0.004 0.000 1.113 290 N HN 0.715 nan 8.380 nan 0.000 0.502 291 F N 1.481 121.373 119.950 -0.097 0.000 2.113 291 F HA -0.108 4.420 4.527 0.002 0.000 0.297 291 F C 2.355 178.158 175.800 0.005 0.000 1.103 291 F CA 0.470 58.439 58.000 -0.053 0.000 1.248 291 F CB 0.208 39.172 39.000 -0.061 0.000 0.999 291 F HN 0.559 nan 8.300 nan 0.000 0.475 292 E N 1.288 121.610 120.200 0.203 0.000 2.049 292 E HA -0.261 4.091 4.350 0.002 0.000 0.198 292 E C 2.009 178.667 176.600 0.097 0.000 1.007 292 E CA 1.548 58.021 56.400 0.122 0.000 0.809 292 E CB -0.090 29.658 29.700 0.080 0.000 0.749 292 E HN 0.385 nan 8.360 nan 0.000 0.450 293 K N 0.293 120.738 120.400 0.075 0.000 2.097 293 K HA -0.169 4.153 4.320 0.002 0.000 0.206 293 K C 2.109 178.767 176.600 0.098 0.000 1.049 293 K CA 1.305 57.629 56.287 0.061 0.000 0.933 293 K CB -0.232 32.273 32.500 0.008 0.000 0.717 293 K HN 0.069 nan 8.250 nan 0.000 0.442 294 N N 1.665 120.426 118.700 0.102 0.000 2.080 294 N HA -0.187 4.555 4.740 0.002 0.000 0.189 294 N C 1.738 177.352 175.510 0.174 0.000 1.036 294 N CA 1.432 54.583 53.050 0.168 0.000 0.846 294 N CB -0.088 38.536 38.487 0.228 0.000 1.015 294 N HN 0.056 nan 8.380 nan 0.000 0.423 295 R N 0.008 120.573 120.500 0.109 0.000 2.091 295 R HA -0.094 4.248 4.340 0.002 0.000 0.238 295 R C 1.476 177.835 176.300 0.098 0.000 1.136 295 R CA 1.672 57.816 56.100 0.075 0.000 0.959 295 R CB -0.256 30.078 30.300 0.057 0.000 0.856 295 R HN 0.284 nan 8.270 nan 0.000 0.437 296 N N -0.185 118.581 118.700 0.109 0.000 2.104 296 N HA -0.217 4.525 4.740 0.002 0.000 0.190 296 N C 1.416 176.987 175.510 0.103 0.000 1.024 296 N CA 1.399 54.509 53.050 0.100 0.000 0.853 296 N CB -0.598 37.946 38.487 0.093 0.000 1.008 296 N HN 0.323 nan 8.380 nan 0.000 0.424 297 Y N 1.509 121.852 120.300 0.073 0.000 2.114 297 Y HA -0.056 4.495 4.550 0.002 0.000 0.284 297 Y C 2.149 178.124 175.900 0.126 0.000 1.143 297 Y CA 1.314 59.468 58.100 0.090 0.000 1.135 297 Y CB -0.467 38.042 38.460 0.081 0.000 0.980 297 Y HN -0.020 nan 8.280 nan 0.000 0.499 298 I N -0.031 120.571 120.570 0.053 0.000 2.151 298 I HA -0.388 3.783 4.170 0.002 0.000 0.243 298 I C 2.359 178.522 176.117 0.075 0.000 1.080 298 I CA 1.727 63.026 61.300 -0.003 0.000 1.339 298 I CB -0.591 37.394 38.000 -0.026 0.000 1.039 298 I HN 0.292 nan 8.210 nan 0.000 0.409 299 L N 0.453 121.751 121.223 0.123 0.000 2.141 299 L HA -0.165 4.177 4.340 0.002 0.000 0.209 299 L C 2.730 179.648 176.870 0.080 0.000 1.094 299 L CA 1.478 56.448 54.840 0.216 0.000 0.763 299 L CB -0.624 41.537 42.059 0.171 0.000 0.908 299 L HN 0.390 nan 8.230 nan 0.000 0.437 300 S N -1.355 114.316 115.700 -0.048 0.000 2.500 300 S HA -0.138 4.333 4.470 0.002 0.000 0.239 300 S C 1.684 176.222 174.600 -0.104 0.000 0.989 300 S CA 1.243 59.388 58.200 -0.092 0.000 0.951 300 S CB -0.678 62.439 63.200 -0.139 0.000 0.759 300 S HN 0.570 nan 8.310 nan 0.000 0.523 301 T N -1.786 112.713 114.554 -0.091 0.000 3.134 301 T HA 0.257 4.608 4.350 0.002 0.000 0.260 301 T C 0.275 174.996 174.700 0.034 0.000 1.027 301 T CA -0.547 61.546 62.100 -0.012 0.000 0.913 301 T CB -0.214 68.656 68.868 0.003 0.000 1.046 301 T HN 0.494 nan 8.240 nan 0.000 0.553 302 Q N 1.644 121.415 119.800 -0.049 0.000 2.304 302 Q HA 0.121 4.463 4.340 0.002 0.000 0.260 302 Q C -0.880 174.939 176.000 -0.302 0.000 0.965 302 Q CA -0.415 55.123 55.803 -0.442 0.000 0.898 302 Q CB 0.602 29.112 28.738 -0.380 0.000 1.196 302 Q HN 0.238 nan 8.270 nan 0.000 0.402 303 D N 3.941 124.126 120.400 -0.359 0.000 2.411 303 D HA 0.079 4.721 4.640 0.002 0.000 0.225 303 D C 0.332 176.481 176.300 -0.251 0.000 1.156 303 D CA -0.019 53.847 54.000 -0.222 0.000 0.874 303 D CB 0.574 41.267 40.800 -0.179 0.000 1.034 303 D HN 0.608 nan 8.370 nan 0.000 0.502 304 R N 2.540 122.923 120.500 -0.195 0.000 2.285 304 R HA -0.049 4.292 4.340 0.002 0.000 0.213 304 R C 1.519 177.717 176.300 -0.170 0.000 1.068 304 R CA 0.179 56.161 56.100 -0.198 0.000 1.004 304 R CB 0.451 30.669 30.300 -0.136 0.000 0.873 304 R HN 0.430 nan 8.270 nan 0.000 0.467 305 L N 0.231 121.374 121.223 -0.133 0.000 2.265 305 L HA 0.019 4.360 4.340 0.002 0.000 0.195 305 L C 2.034 178.845 176.870 -0.098 0.000 1.083 305 L CA 1.357 56.137 54.840 -0.101 0.000 0.798 305 L CB -0.420 41.601 42.059 -0.064 0.000 0.989 305 L HN 0.088 nan 8.230 nan 0.000 0.472 306 V N -1.123 118.747 119.914 -0.074 0.000 3.506 306 V HA 0.453 4.575 4.120 0.002 0.000 0.263 306 V C 0.857 176.971 176.094 0.033 0.000 1.203 306 V CA 0.660 62.956 62.300 -0.007 0.000 1.133 306 V CB -0.298 31.556 31.823 0.053 0.000 0.802 306 V HN 0.635 nan 8.190 nan 0.000 0.459 307 G N -0.828 107.873 108.800 -0.164 0.000 2.710 307 G HA2 0.404 4.366 3.960 0.002 0.000 0.668 307 G HA3 0.404 4.366 3.960 0.002 0.000 0.668 307 G C 0.547 175.042 174.900 -0.674 0.000 1.320 307 G CA -0.301 44.593 45.100 -0.344 0.000 0.860 307 G HN 2.430 nan 8.290 nan 0.000 0.538 308 G N -1.880 106.462 108.800 -0.763 0.000 2.782 308 G HA2 0.371 4.333 3.960 0.002 0.000 0.228 308 G HA3 0.371 4.333 3.960 0.002 0.000 0.228 308 G C -0.408 173.973 174.900 -0.865 0.000 1.372 308 G CA 0.346 44.652 45.100 -1.323 0.000 0.862 308 G HN 1.853 nan 8.290 nan 0.000 0.547 309 F N -0.118 119.564 119.950 -0.447 0.000 2.603 309 F HA 0.829 5.357 4.527 0.002 0.000 0.317 309 F C 0.793 176.536 175.800 -0.095 0.000 1.066 309 F CA -0.003 57.879 58.000 -0.197 0.000 0.941 309 F CB 2.069 40.983 39.000 -0.143 0.000 1.291 309 F HN 1.019 nan 8.300 nan 0.000 0.472 310 A N 1.084 123.972 122.820 0.113 0.000 2.309 310 A HA 0.547 4.869 4.320 0.002 0.000 0.317 310 A C 0.826 178.312 177.584 -0.163 0.000 1.134 310 A CA -0.586 51.430 52.037 -0.034 0.000 0.866 310 A CB 1.299 20.291 19.000 -0.013 0.000 1.329 310 A HN 0.900 nan 8.150 nan 0.000 0.477 311 K N -0.936 119.107 120.400 -0.595 0.000 2.155 311 K HA -0.018 4.303 4.320 0.002 0.000 0.203 311 K C -0.477 176.093 176.600 -0.050 0.000 1.052 311 K CA 0.696 56.641 56.287 -0.570 0.000 0.948 311 K CB 0.026 31.923 32.500 -1.005 0.000 0.728 311 K HN 0.566 nan 8.250 nan 0.000 0.448 312 W N 1.574 122.904 121.300 0.050 0.000 2.882 312 W HA 0.408 5.070 4.660 0.002 0.000 0.345 312 W C -2.631 173.904 176.519 0.027 0.000 1.125 312 W CA -3.186 54.232 57.345 0.122 0.000 1.167 312 W CB 0.338 29.864 29.460 0.110 0.000 1.431 312 W HN -0.199 nan 8.180 nan 0.000 0.543 313 P HA -0.024 nan 4.420 nan 0.000 0.272 313 P C -0.291 177.079 177.300 0.117 0.000 1.223 313 P CA 0.453 63.610 63.100 0.096 0.000 0.784 313 P CB 0.699 32.423 31.700 0.041 0.000 0.923 314 D N -1.622 118.820 120.400 0.071 0.000 2.812 314 D HA -0.136 4.505 4.640 0.002 0.000 0.237 314 D C -0.227 176.124 176.300 0.084 0.000 1.162 314 D CA 1.249 55.289 54.000 0.068 0.000 0.740 314 D CB -1.648 39.184 40.800 0.053 0.000 1.000 314 D HN 0.409 nan 8.370 nan 0.000 0.416 315 S N -0.822 114.931 115.700 0.088 0.000 2.550 315 S HA 0.361 4.833 4.470 0.002 0.000 0.270 315 S C -0.815 173.851 174.600 0.110 0.000 1.145 315 S CA -0.742 57.491 58.200 0.054 0.000 0.852 315 S CB 1.119 64.388 63.200 0.115 0.000 1.119 315 S HN 0.261 nan 8.310 nan 0.000 0.465 316 H N 3.006 122.108 119.070 0.053 0.000 2.764 316 H HA 0.286 4.844 4.556 0.002 0.000 0.341 316 H C -1.880 173.483 175.328 0.058 0.000 1.072 316 H CA -1.330 54.756 56.048 0.063 0.000 1.444 316 H CB 0.574 30.392 29.762 0.095 0.000 1.458 316 H HN 0.438 nan 8.280 nan 0.000 0.572 317 P HA 0.078 nan 4.420 nan 0.000 0.276 317 P C -1.004 176.457 177.300 0.270 0.000 1.252 317 P CA -0.391 62.780 63.100 0.118 0.000 0.802 317 P CB 1.474 33.129 31.700 -0.074 0.000 1.035 318 D N -1.832 118.748 120.400 0.300 0.000 2.615 318 D HA 0.433 5.075 4.640 0.002 0.000 0.267 318 D C 0.798 177.350 176.300 0.420 0.000 1.236 318 D CA -0.919 53.326 54.000 0.409 0.000 0.839 318 D CB 0.234 41.246 40.800 0.354 0.000 1.380 318 D HN 0.187 nan 8.370 nan 0.000 0.433 319 A N 0.204 123.269 122.820 0.409 0.000 1.908 319 A HA -0.136 4.185 4.320 0.002 0.000 0.218 319 A C 2.021 179.613 177.584 0.013 0.000 1.181 319 A CA 1.735 54.018 52.037 0.409 0.000 0.627 319 A CB -1.026 18.218 19.000 0.407 0.000 0.818 319 A HN 0.637 nan 8.150 nan 0.000 0.445 320 L N -1.377 119.696 121.223 -0.251 0.000 1.989 320 L HA -0.236 4.105 4.340 0.002 0.000 0.211 320 L C 2.504 179.057 176.870 -0.529 0.000 1.071 320 L CA 2.379 56.673 54.840 -0.910 0.000 0.749 320 L CB -0.406 41.389 42.059 -0.440 0.000 0.890 320 L HN 0.565 nan 8.230 nan 0.000 0.431 321 H N -0.721 118.308 119.070 -0.068 0.000 2.462 321 H HA 0.022 4.579 4.556 0.003 0.000 0.292 321 H C 2.143 177.449 175.328 -0.037 0.000 1.049 321 H CA 1.022 57.063 56.048 -0.011 0.000 1.334 321 H CB -0.145 29.642 29.762 0.043 0.000 1.404 321 H HN 0.524 nan 8.280 nan 0.000 0.544 322 A N 0.400 123.272 122.820 0.086 0.000 1.873 322 A HA -0.230 4.091 4.320 0.002 0.000 0.215 322 A C 2.086 179.735 177.584 0.108 0.000 1.186 322 A CA 1.595 53.686 52.037 0.091 0.000 0.616 322 A CB -0.950 17.991 19.000 -0.098 0.000 0.823 322 A HN 0.524 nan 8.150 nan 0.000 0.442 323 Y N -0.544 119.704 120.300 -0.086 0.000 2.114 323 Y HA -0.178 4.374 4.550 0.002 0.000 0.284 323 Y C 1.968 177.528 175.900 -0.566 0.000 1.143 323 Y CA 1.770 59.666 58.100 -0.341 0.000 1.135 323 Y CB -0.609 37.423 38.460 -0.713 0.000 0.980 323 Y HN 0.283 nan 8.280 nan 0.000 0.499 324 F N -0.278 119.309 119.950 -0.606 0.000 2.293 324 F HA -0.036 4.492 4.527 0.002 0.000 0.300 324 F C 2.539 177.970 175.800 -0.616 0.000 1.086 324 F CA 0.746 58.278 58.000 -0.779 0.000 1.375 324 F CB -0.638 37.921 39.000 -0.735 0.000 1.045 324 F HN 0.165 nan 8.300 nan 0.000 0.516 325 G N 0.404 108.956 108.800 -0.413 0.000 2.402 325 G HA2 -0.193 3.769 3.960 0.002 0.000 0.216 325 G HA3 -0.193 3.769 3.960 0.002 0.000 0.216 325 G C 1.683 176.128 174.900 -0.759 0.000 1.162 325 G CA 0.667 45.369 45.100 -0.663 0.000 0.777 325 G HN 0.317 nan 8.290 nan 0.000 0.539 326 I N 0.274 120.442 120.570 -0.670 0.000 2.252 326 I HA -0.182 3.989 4.170 0.002 0.000 0.245 326 I C 2.720 178.558 176.117 -0.465 0.000 1.102 326 I CA 0.598 61.613 61.300 -0.476 0.000 1.385 326 I CB -0.191 37.700 38.000 -0.182 0.000 1.064 326 I HN 0.184 nan 8.210 nan 0.000 0.414 327 C N 0.780 119.727 119.300 -0.589 0.000 2.422 327 C HA -0.084 4.377 4.460 0.002 0.000 0.279 327 C C 2.913 177.733 174.990 -0.283 0.000 1.305 327 C CA 0.997 59.712 59.018 -0.506 0.000 1.757 327 C CB -1.678 25.556 27.740 -0.842 0.000 1.962 327 C HN 0.673 nan 8.230 nan 0.000 0.499 328 G N 0.173 108.800 108.800 -0.288 0.000 2.418 328 G HA2 -0.145 3.817 3.960 0.002 0.000 0.217 328 G HA3 -0.145 3.817 3.960 0.002 0.000 0.217 328 G C 1.410 176.161 174.900 -0.249 0.000 1.158 328 G CA 0.569 45.529 45.100 -0.233 0.000 0.771 328 G HN 0.351 nan 8.290 nan 0.000 0.545 329 L N 1.176 122.216 121.223 -0.304 0.000 2.046 329 L HA -0.001 4.340 4.340 0.002 0.000 0.208 329 L C 3.077 179.793 176.870 -0.256 0.000 1.077 329 L CA 1.865 56.527 54.840 -0.297 0.000 0.747 329 L CB -1.000 40.800 42.059 -0.433 0.000 0.896 329 L HN 0.322 nan 8.230 nan 0.000 0.432 330 S N -0.814 114.731 115.700 -0.259 0.000 2.370 330 S HA -0.191 4.280 4.470 0.002 0.000 0.226 330 S C 2.039 176.555 174.600 -0.140 0.000 1.033 330 S CA 1.025 59.113 58.200 -0.186 0.000 1.011 330 S CB -0.251 62.843 63.200 -0.177 0.000 0.852 330 S HN 0.254 nan 8.310 nan 0.000 0.457 331 L N 1.150 122.259 121.223 -0.190 0.000 2.189 331 L HA 0.065 4.406 4.340 0.002 0.000 0.214 331 L C 2.113 178.952 176.870 -0.051 0.000 1.097 331 L CA 1.744 56.443 54.840 -0.235 0.000 0.764 331 L CB -0.796 40.901 42.059 -0.603 0.000 0.900 331 L HN 0.491 nan 8.230 nan 0.000 0.436 332 M N -1.571 117.968 119.600 -0.103 0.000 2.431 332 M HA 0.091 4.573 4.480 0.002 0.000 0.237 332 M C -0.184 176.153 176.300 0.060 0.000 1.130 332 M CA 0.053 55.265 55.300 -0.147 0.000 1.002 332 M CB 0.203 32.497 32.600 -0.509 0.000 1.524 332 M HN 0.078 nan 8.290 nan 0.000 0.482 333 E N 1.548 121.757 120.200 0.015 0.000 2.257 333 E HA -0.177 4.174 4.350 0.002 0.000 0.217 333 E C -0.167 176.430 176.600 -0.005 0.000 1.248 333 E CA 0.179 56.592 56.400 0.022 0.000 0.691 333 E CB -1.028 28.720 29.700 0.080 0.000 1.185 333 E HN 0.408 nan 8.360 nan 0.000 0.377 334 E N 1.065 121.218 120.200 -0.079 0.000 2.360 334 E HA 0.179 4.531 4.350 0.002 0.000 0.269 334 E C -0.360 176.192 176.600 -0.079 0.000 1.022 334 E CA -0.044 56.286 56.400 -0.116 0.000 0.887 334 E CB 0.741 30.269 29.700 -0.286 0.000 0.990 334 E HN 0.236 nan 8.360 nan 0.000 0.426 335 S N 2.737 118.422 115.700 -0.026 0.000 2.548 335 S HA 0.517 4.989 4.470 0.002 0.000 0.277 335 S C 1.104 175.729 174.600 0.042 0.000 1.315 335 S CA -0.207 58.002 58.200 0.015 0.000 1.050 335 S CB 1.206 64.431 63.200 0.041 0.000 0.918 335 S HN 1.088 nan 8.310 nan 0.000 0.497 336 G N 1.705 110.540 108.800 0.058 0.000 2.194 336 G HA2 -0.198 3.763 3.960 0.002 0.000 0.236 336 G HA3 -0.198 3.763 3.960 0.002 0.000 0.236 336 G C -0.118 174.847 174.900 0.109 0.000 0.987 336 G CA -0.109 45.059 45.100 0.114 0.000 0.635 336 G HN 0.754 nan 8.290 nan 0.000 0.520 337 I N 1.409 121.989 120.570 0.017 0.000 2.406 337 I HA 0.378 4.549 4.170 0.002 0.000 0.290 337 I C 0.977 177.082 176.117 -0.021 0.000 0.999 337 I CA -1.191 60.098 61.300 -0.018 0.000 1.124 337 I CB 1.645 39.548 38.000 -0.163 0.000 1.289 337 I HN 0.114 nan 8.210 nan 0.000 0.441 338 C N 4.173 123.470 119.300 -0.004 0.000 2.700 338 C HA 0.093 4.555 4.460 0.002 0.000 0.397 338 C C 0.912 175.892 174.990 -0.016 0.000 1.301 338 C CA -0.524 58.494 59.018 -0.001 0.000 2.219 338 C CB -0.072 27.674 27.740 0.011 0.000 2.699 338 C HN 0.698 nan 8.230 nan 0.000 0.669 339 K N 1.037 121.437 120.400 0.001 0.000 2.368 339 K HA 0.385 4.706 4.320 0.002 0.000 0.282 339 K C -0.415 176.197 176.600 0.020 0.000 1.035 339 K CA -0.156 56.133 56.287 0.003 0.000 0.973 339 K CB 0.561 33.070 32.500 0.016 0.000 0.957 339 K HN 0.564 nan 8.250 nan 0.000 0.474 340 V N 4.593 124.515 119.914 0.015 0.000 2.716 340 V HA 0.129 4.250 4.120 0.002 0.000 0.304 340 V C -0.545 175.628 176.094 0.133 0.000 1.053 340 V CA -0.618 61.723 62.300 0.067 0.000 0.984 340 V CB 1.394 33.236 31.823 0.031 0.000 1.021 340 V HN 0.841 nan 8.190 nan 0.000 0.467 341 H N 8.084 127.218 119.070 0.107 0.000 2.820 341 H HA 0.383 4.940 4.556 0.002 0.000 0.278 341 H C -1.832 173.618 175.328 0.204 0.000 1.142 341 H CA -2.064 54.059 56.048 0.126 0.000 1.346 341 H CB 1.669 31.503 29.762 0.120 0.000 1.438 341 H HN 0.517 nan 8.280 nan 0.000 0.473 342 P HA -0.173 nan 4.420 nan 0.000 0.216 342 P C 0.982 178.582 177.300 0.499 0.000 1.150 342 P CA 1.665 64.954 63.100 0.316 0.000 0.843 342 P CB 0.318 32.057 31.700 0.064 0.000 0.787 343 A N -1.125 121.993 122.820 0.497 0.000 1.984 343 A HA 0.042 4.363 4.320 0.002 0.000 0.214 343 A C 2.093 179.953 177.584 0.459 0.000 1.173 343 A CA 0.592 52.876 52.037 0.411 0.000 0.673 343 A CB -1.115 18.039 19.000 0.257 0.000 0.830 343 A HN 0.153 nan 8.150 nan 0.000 0.453 344 L N -0.820 120.609 121.223 0.344 0.000 2.477 344 L HA 0.206 4.547 4.340 0.002 0.000 0.220 344 L C 0.581 177.664 176.870 0.356 0.000 1.106 344 L CA 1.027 55.904 54.840 0.062 0.000 0.851 344 L CB -0.600 41.144 42.059 -0.525 0.000 0.994 344 L HN 0.552 nan 8.230 nan 0.000 0.462 345 N N -0.345 118.671 118.700 0.526 0.000 2.756 345 N HA -0.169 4.573 4.740 0.002 0.000 0.248 345 N C -0.888 174.892 175.510 0.451 0.000 1.062 345 N CA 0.948 54.325 53.050 0.546 0.000 0.696 345 N CB -1.187 37.736 38.487 0.726 0.000 0.946 345 N HN 0.242 nan 8.380 nan 0.000 0.548 346 V N -3.087 117.011 119.914 0.307 0.000 3.188 346 V HA 0.821 4.942 4.120 0.002 0.000 0.305 346 V C 0.584 176.776 176.094 0.163 0.000 1.232 346 V CA -0.521 61.909 62.300 0.217 0.000 1.043 346 V CB 1.495 33.410 31.823 0.154 0.000 1.068 346 V HN 0.471 nan 8.190 nan 0.000 0.439 347 S N 0.324 116.082 115.700 0.097 0.000 2.573 347 S HA 0.141 4.613 4.470 0.002 0.000 0.277 347 S C 1.344 176.007 174.600 0.105 0.000 1.346 347 S CA 0.411 58.657 58.200 0.076 0.000 1.034 347 S CB 0.837 64.057 63.200 0.033 0.000 0.879 347 S HN 1.722 nan 8.310 nan 0.000 0.528 348 T N -0.149 114.471 114.554 0.111 0.000 2.881 348 T HA -0.173 4.178 4.350 0.002 0.000 0.270 348 T C 1.731 176.481 174.700 0.082 0.000 1.068 348 T CA 1.074 63.251 62.100 0.128 0.000 1.131 348 T CB -0.437 68.490 68.868 0.098 0.000 0.871 348 T HN 0.736 nan 8.240 nan 0.000 0.479 349 R N 1.266 121.798 120.500 0.054 0.000 2.080 349 R HA -0.140 4.202 4.340 0.002 0.000 0.236 349 R C 2.337 178.652 176.300 0.024 0.000 1.137 349 R CA 2.115 58.235 56.100 0.033 0.000 0.943 349 R CB -1.028 29.285 30.300 0.022 0.000 0.846 349 R HN 0.388 nan 8.270 nan 0.000 0.431 350 T N 0.328 114.897 114.554 0.025 0.000 2.746 350 T HA -0.165 4.186 4.350 0.002 0.000 0.267 350 T C 1.841 176.544 174.700 0.006 0.000 1.039 350 T CA 1.561 63.668 62.100 0.011 0.000 1.142 350 T CB -0.370 68.509 68.868 0.018 0.000 0.866 350 T HN 0.403 nan 8.240 nan 0.000 0.444 351 S N 1.061 116.787 115.700 0.042 0.000 2.372 351 S HA -0.236 4.236 4.470 0.002 0.000 0.227 351 S C 1.993 176.611 174.600 0.031 0.000 1.044 351 S CA 1.913 60.147 58.200 0.056 0.000 1.050 351 S CB -0.313 63.006 63.200 0.198 0.000 0.901 351 S HN 0.616 nan 8.310 nan 0.000 0.447 352 E N 0.049 120.268 120.200 0.033 0.000 2.072 352 E HA -0.097 4.255 4.350 0.002 0.000 0.190 352 E C 2.315 178.884 176.600 -0.053 0.000 0.982 352 E CA 0.985 57.386 56.400 0.002 0.000 0.803 352 E CB -0.180 29.531 29.700 0.018 0.000 0.755 352 E HN 0.384 nan 8.360 nan 0.000 0.453 353 R N 1.356 121.826 120.500 -0.050 0.000 2.105 353 R HA -0.169 4.173 4.340 0.002 0.000 0.239 353 R C 2.019 178.229 176.300 -0.151 0.000 1.135 353 R CA 1.167 57.223 56.100 -0.074 0.000 0.967 353 R CB -0.709 29.564 30.300 -0.045 0.000 0.861 353 R HN 0.232 nan 8.270 nan 0.000 0.442 354 L N 0.376 121.487 121.223 -0.187 0.000 2.156 354 L HA -0.006 4.335 4.340 0.002 0.000 0.208 354 L C 2.494 179.009 176.870 -0.592 0.000 1.095 354 L CA 1.848 56.463 54.840 -0.375 0.000 0.770 354 L CB -0.745 41.127 42.059 -0.312 0.000 0.914 354 L HN 0.137 nan 8.230 nan 0.000 0.439 355 R N -0.285 120.011 120.500 -0.340 0.000 2.091 355 R HA -0.155 4.186 4.340 0.002 0.000 0.238 355 R C 1.962 178.121 176.300 -0.234 0.000 1.136 355 R CA 1.898 57.848 56.100 -0.250 0.000 0.959 355 R CB -1.215 29.037 30.300 -0.080 0.000 0.856 355 R HN 0.656 nan 8.270 nan 0.000 0.437 356 D N 0.348 120.626 120.400 -0.204 0.000 2.084 356 D HA -0.073 4.569 4.640 0.002 0.000 0.194 356 D C 2.143 178.280 176.300 -0.272 0.000 0.990 356 D CA 1.618 55.516 54.000 -0.171 0.000 0.826 356 D CB -0.516 40.215 40.800 -0.115 0.000 0.971 356 D HN 0.299 nan 8.370 nan 0.000 0.453 357 L N 0.382 121.376 121.223 -0.381 0.000 2.021 357 L HA -0.269 4.073 4.340 0.002 0.000 0.215 357 L C 2.465 178.690 176.870 -1.075 0.000 1.074 357 L CA 1.563 56.033 54.840 -0.617 0.000 0.760 357 L CB -0.425 41.282 42.059 -0.586 0.000 0.889 357 L HN 0.258 nan 8.230 nan 0.000 0.433 358 H N -2.309 116.200 119.070 -0.936 0.000 2.293 358 H HA -0.228 4.330 4.556 0.002 0.000 0.300 358 H C 2.382 177.484 175.328 -0.377 0.000 1.082 358 H CA 1.216 56.802 56.048 -0.770 0.000 1.308 358 H CB -0.013 29.505 29.762 -0.406 0.000 1.375 358 H HN 0.213 nan 8.280 nan 0.000 0.495 359 Q N 0.931 120.661 119.800 -0.116 0.000 2.181 359 Q HA -0.184 4.157 4.340 0.002 0.000 0.205 359 Q C 2.638 178.618 176.000 -0.034 0.000 0.980 359 Q CA 1.614 57.389 55.803 -0.047 0.000 0.862 359 Q CB -0.441 28.272 28.738 -0.042 0.000 0.905 359 Q HN 0.677 nan 8.270 nan 0.000 0.429 360 S N -1.135 114.505 115.700 -0.100 0.000 2.371 360 S HA -0.119 4.353 4.470 0.002 0.000 0.224 360 S C 1.682 176.368 174.600 0.143 0.000 1.029 360 S CA 1.121 59.317 58.200 -0.006 0.000 0.978 360 S CB -0.648 62.534 63.200 -0.029 0.000 0.833 360 S HN 0.787 nan 8.310 nan 0.000 0.466 361 W N 2.345 123.670 121.300 0.042 0.000 2.392 361 W HA 0.225 4.885 4.660 0.001 0.000 0.279 361 W C 2.204 178.731 176.519 0.012 0.000 1.225 361 W CA 0.627 57.986 57.345 0.024 0.000 1.233 361 W CB -1.209 28.263 29.460 0.019 0.000 1.122 361 W HN 0.532 nan 8.180 nan 0.000 0.561 362 K N 1.354 121.881 120.400 0.211 0.000 3.233 362 K HA 0.324 4.645 4.320 0.002 0.000 0.283 362 K C 0.056 176.711 176.600 0.092 0.000 1.209 362 K CA 0.673 57.033 56.287 0.123 0.000 1.197 362 K CB -1.077 31.470 32.500 0.079 0.000 1.431 362 K HN 0.062 nan 8.250 nan 0.000 0.326 363 T N 0.000 114.617 114.554 0.105 0.000 3.816 363 T HA 0.000 4.351 4.350 0.002 0.000 0.228 363 T CA 0.000 62.145 62.100 0.076 0.000 1.349 363 T CB 0.000 68.914 68.868 0.076 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658