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 1tno_1_F 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 0.000 176.919 176.870 0.082 0.000 1.165 18 L CA 0.000 54.874 54.840 0.056 0.000 0.813 18 L CB 0.000 42.083 42.059 0.039 0.000 0.961 19 D N -0.172 120.280 120.400 0.087 0.000 2.449 19 D HA 0.414 5.054 4.640 -0.000 0.000 0.250 19 D C -1.106 175.318 176.300 0.207 0.000 1.050 19 D CA -0.336 53.740 54.000 0.126 0.000 1.024 19 D CB 1.870 42.717 40.800 0.078 0.000 1.218 19 D HN 0.120 nan 8.370 nan 0.000 0.566 20 F N 0.551 120.541 119.950 0.066 0.000 2.361 20 F HA 0.320 4.847 4.527 -0.000 0.000 0.364 20 F C -0.713 175.127 175.800 0.068 0.000 1.117 20 F CA -1.340 56.731 58.000 0.118 0.000 1.071 20 F CB 0.683 39.767 39.000 0.141 0.000 1.188 20 F HN 0.097 nan 8.300 nan 0.000 0.464 21 L N 7.733 128.702 121.223 -0.424 0.000 2.416 21 L HA 0.193 4.533 4.340 -0.000 0.000 0.243 21 L C 1.963 178.340 176.870 -0.821 0.000 1.373 21 L CA 0.485 54.992 54.840 -0.555 0.000 1.227 21 L CB -1.140 40.595 42.059 -0.540 0.000 1.428 21 L HN 0.713 nan 8.230 nan 0.000 0.425 22 R N 0.525 120.564 120.500 -0.768 0.000 2.133 22 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 22 R C 1.233 177.375 176.300 -0.264 0.000 1.137 22 R CA 2.283 58.070 56.100 -0.521 0.000 0.947 22 R CB 0.120 30.349 30.300 -0.119 0.000 0.865 22 R HN 0.501 nan 8.270 nan 0.000 0.437 23 D N -0.396 119.878 120.400 -0.209 0.000 2.144 23 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 23 D C 2.028 178.220 176.300 -0.180 0.000 0.984 23 D CA 1.067 54.985 54.000 -0.137 0.000 0.834 23 D CB -0.246 40.489 40.800 -0.108 0.000 0.955 23 D HN 0.185 nan 8.370 nan 0.000 0.465 24 R N 0.253 120.560 120.500 -0.321 0.000 2.081 24 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 24 R C 2.173 178.272 176.300 -0.335 0.000 1.131 24 R CA 1.271 57.156 56.100 -0.358 0.000 0.960 24 R CB -0.317 29.670 30.300 -0.522 0.000 0.856 24 R HN 0.308 nan 8.270 nan 0.000 0.436 25 H N -0.884 118.036 119.070 -0.250 0.000 2.423 25 H HA -0.013 4.543 4.556 -0.000 0.000 0.297 25 H C 2.029 177.286 175.328 -0.117 0.000 1.075 25 H CA 1.494 57.379 56.048 -0.272 0.000 1.342 25 H CB -0.199 29.408 29.762 -0.258 0.000 1.395 25 H HN 0.067 nan 8.280 nan 0.000 0.530 26 V N 1.117 121.085 119.914 0.091 0.000 2.343 26 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 26 V C 2.570 178.732 176.094 0.114 0.000 1.051 26 V CA 1.585 63.985 62.300 0.167 0.000 1.036 26 V CB -0.349 31.534 31.823 0.099 0.000 0.654 26 V HN 0.301 nan 8.190 nan 0.000 0.451 27 R N -0.992 119.525 120.500 0.028 0.000 2.081 27 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 27 R C 2.252 178.551 176.300 -0.001 0.000 1.131 27 R CA 1.911 58.011 56.100 -0.001 0.000 0.960 27 R CB -0.514 29.762 30.300 -0.040 0.000 0.856 27 R HN 0.546 nan 8.270 nan 0.000 0.436 28 F N 0.603 120.456 119.950 -0.162 0.000 2.095 28 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 28 F C 1.704 177.410 175.800 -0.157 0.000 1.104 28 F CA 1.583 59.454 58.000 -0.215 0.000 1.232 28 F CB -0.258 38.539 39.000 -0.337 0.000 0.987 28 F HN -0.088 nan 8.300 nan 0.000 0.475 29 F N 0.384 120.453 119.950 0.198 0.000 2.186 29 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 29 F C 2.536 178.293 175.800 -0.073 0.000 1.090 29 F CA 1.072 59.116 58.000 0.073 0.000 1.307 29 F CB -0.556 38.514 39.000 0.117 0.000 1.019 29 F HN 0.012 nan 8.300 nan 0.000 0.489 30 Q N 0.215 120.079 119.800 0.108 0.000 2.061 30 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 30 Q C 2.282 178.234 176.000 -0.080 0.000 0.984 30 Q CA 1.392 57.198 55.803 0.005 0.000 0.846 30 Q CB -0.313 28.421 28.738 -0.007 0.000 0.902 30 Q HN 0.420 nan 8.270 nan 0.000 0.421 31 R N -0.025 120.389 120.500 -0.144 0.000 2.105 31 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 31 R C 2.464 178.619 176.300 -0.240 0.000 1.135 31 R CA 1.387 57.362 56.100 -0.208 0.000 0.967 31 R CB -0.580 29.552 30.300 -0.280 0.000 0.861 31 R HN 0.347 nan 8.270 nan 0.000 0.442 32 C N 0.706 119.845 119.300 -0.269 0.000 2.413 32 C HA -0.079 4.380 4.460 -0.000 0.000 0.276 32 C C 2.388 177.279 174.990 -0.165 0.000 1.248 32 C CA 0.409 59.291 59.018 -0.226 0.000 1.742 32 C CB -0.781 26.894 27.740 -0.108 0.000 2.017 32 C HN 0.388 nan 8.230 nan 0.000 0.481 33 L N 0.718 121.860 121.223 -0.134 0.000 2.465 33 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 33 L C 2.142 178.896 176.870 -0.193 0.000 1.145 33 L CA 1.497 56.237 54.840 -0.166 0.000 0.834 33 L CB -1.524 40.454 42.059 -0.135 0.000 0.944 33 L HN 0.601 nan 8.230 nan 0.000 0.451 34 Q N -1.205 118.494 119.800 -0.168 0.000 1.957 34 Q HA 0.196 4.536 4.340 -0.000 0.000 0.251 34 Q C -0.124 175.785 176.000 -0.152 0.000 0.973 34 Q CA 0.298 56.008 55.803 -0.155 0.000 0.862 34 Q CB 0.334 28.996 28.738 -0.128 0.000 0.962 34 Q HN 0.113 nan 8.270 nan 0.000 0.473 35 V N 1.202 121.034 119.914 -0.137 0.000 2.789 35 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 35 V C -0.945 175.073 176.094 -0.126 0.000 1.073 35 V CA -0.647 61.585 62.300 -0.112 0.000 0.921 35 V CB 2.065 33.840 31.823 -0.080 0.000 1.009 35 V HN 0.259 nan 8.190 nan 0.000 0.426 36 L N 4.009 125.175 121.223 -0.096 0.000 2.354 36 L HA 0.635 4.974 4.340 -0.000 0.000 0.269 36 L C -2.468 174.435 176.870 0.055 0.000 1.005 36 L CA -1.818 52.961 54.840 -0.101 0.000 0.819 36 L CB 2.085 44.052 42.059 -0.154 0.000 1.311 36 L HN 0.441 nan 8.230 nan 0.000 0.423 37 P HA 0.055 nan 4.420 nan 0.000 0.271 37 P C 0.351 177.789 177.300 0.230 0.000 1.218 37 P CA -0.381 62.847 63.100 0.213 0.000 0.780 37 P CB 0.683 32.543 31.700 0.266 0.000 0.901 38 E N 2.069 122.334 120.200 0.108 0.000 2.393 38 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 38 E C 1.531 178.146 176.600 0.025 0.000 1.025 38 E CA 0.589 57.031 56.400 0.069 0.000 0.856 38 E CB 0.048 29.770 29.700 0.037 0.000 0.771 38 E HN 0.341 nan 8.360 nan 0.000 0.526 39 R N -0.495 119.982 120.500 -0.037 0.000 2.339 39 R HA -0.113 4.227 4.340 -0.000 0.000 0.199 39 R C 0.368 176.402 176.300 -0.444 0.000 1.018 39 R CA 0.824 56.778 56.100 -0.244 0.000 1.036 39 R CB -0.038 30.058 30.300 -0.340 0.000 0.899 39 R HN 0.208 nan 8.270 nan 0.000 0.473 40 Y N 0.623 120.941 120.300 0.030 0.000 2.607 40 Y HA 0.181 4.731 4.550 -0.000 0.000 0.266 40 Y C 1.939 177.859 175.900 0.032 0.000 1.178 40 Y CA 0.034 58.157 58.100 0.038 0.000 1.226 40 Y CB 0.795 39.277 38.460 0.036 0.000 1.144 40 Y HN 0.206 nan 8.280 nan 0.000 0.528 41 S N -0.658 115.093 115.700 0.085 0.000 2.419 41 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 41 S C 1.987 176.613 174.600 0.043 0.000 1.019 41 S CA 1.446 59.683 58.200 0.062 0.000 0.982 41 S CB -0.770 62.449 63.200 0.032 0.000 0.789 41 S HN 0.480 nan 8.310 nan 0.000 0.490 42 S N 0.968 116.692 115.700 0.039 0.000 2.603 42 S HA 0.221 4.691 4.470 -0.000 0.000 0.229 42 S C 1.248 175.875 174.600 0.045 0.000 0.972 42 S CA 0.280 58.498 58.200 0.031 0.000 0.935 42 S CB -0.624 62.595 63.200 0.032 0.000 0.769 42 S HN 0.581 nan 8.310 nan 0.000 0.536 43 L N 0.225 121.493 121.223 0.074 0.000 2.693 43 L HA 0.338 4.678 4.340 -0.000 0.000 0.235 43 L C 2.264 179.155 176.870 0.035 0.000 1.127 43 L CA 0.085 54.972 54.840 0.079 0.000 0.914 43 L CB -0.038 42.109 42.059 0.147 0.000 1.193 43 L HN 0.198 nan 8.230 nan 0.000 0.502 44 E N 1.380 121.586 120.200 0.010 0.000 2.065 44 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 44 E C 2.016 178.566 176.600 -0.084 0.000 1.016 44 E CA 2.547 58.940 56.400 -0.012 0.000 0.818 44 E CB -0.232 29.445 29.700 -0.038 0.000 0.749 44 E HN 0.419 nan 8.360 nan 0.000 0.453 45 T N -2.329 112.085 114.554 -0.234 0.000 3.155 45 T HA -0.017 4.333 4.350 -0.000 0.000 0.264 45 T C 0.980 175.583 174.700 -0.163 0.000 1.160 45 T CA 0.790 62.686 62.100 -0.340 0.000 1.075 45 T CB -0.365 68.213 68.868 -0.484 0.000 0.921 45 T HN 0.145 nan 8.240 nan 0.000 0.533 46 S N -0.652 114.998 115.700 -0.084 0.000 2.901 46 S HA 0.429 4.899 4.470 -0.000 0.000 0.248 46 S C 1.005 175.604 174.600 -0.001 0.000 1.021 46 S CA -0.983 57.176 58.200 -0.069 0.000 1.090 46 S CB 0.242 63.400 63.200 -0.070 0.000 1.039 46 S HN 0.320 nan 8.310 nan 0.000 0.514 47 R N 0.216 120.752 120.500 0.061 0.000 2.115 47 R HA 0.083 4.423 4.340 -0.000 0.000 0.230 47 R C 1.913 178.310 176.300 0.162 0.000 1.111 47 R CA 0.975 57.151 56.100 0.127 0.000 0.976 47 R CB -0.387 30.043 30.300 0.216 0.000 0.870 47 R HN 0.390 nan 8.270 nan 0.000 0.445 48 L N 1.007 122.317 121.223 0.144 0.000 2.131 48 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 48 L C 2.257 179.101 176.870 -0.044 0.000 1.092 48 L CA 2.238 57.140 54.840 0.104 0.000 0.759 48 L CB -0.801 41.229 42.059 -0.048 0.000 0.903 48 L HN 0.275 nan 8.230 nan 0.000 0.435 49 T N -3.738 110.732 114.554 -0.141 0.000 3.023 49 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 49 T C 1.922 176.336 174.700 -0.477 0.000 1.093 49 T CA 0.783 62.681 62.100 -0.337 0.000 1.129 49 T CB -0.368 68.287 68.868 -0.356 0.000 0.899 49 T HN 0.187 nan 8.240 nan 0.000 0.491 50 I N 2.235 122.690 120.570 -0.192 0.000 2.353 50 I HA 0.068 4.238 4.170 -0.000 0.000 0.248 50 I C 3.099 179.176 176.117 -0.066 0.000 1.119 50 I CA 1.037 62.306 61.300 -0.052 0.000 1.417 50 I CB -1.730 36.299 38.000 0.049 0.000 1.078 50 I HN 0.384 nan 8.210 nan 0.000 0.421 51 A N 0.838 123.626 122.820 -0.052 0.000 1.902 51 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 51 A C 2.290 179.788 177.584 -0.143 0.000 1.181 51 A CA 1.412 53.416 52.037 -0.055 0.000 0.623 51 A CB -1.069 17.986 19.000 0.092 0.000 0.818 51 A HN 0.385 nan 8.150 nan 0.000 0.443 52 F N -0.031 119.721 119.950 -0.331 0.000 2.095 52 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 52 F C 1.973 177.452 175.800 -0.536 0.000 1.104 52 F CA 1.638 59.360 58.000 -0.462 0.000 1.232 52 F CB -0.588 38.050 39.000 -0.603 0.000 0.987 52 F HN 0.259 nan 8.300 nan 0.000 0.475 53 F N 0.167 119.701 119.950 -0.693 0.000 2.161 53 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 53 F C 2.568 177.842 175.800 -0.876 0.000 1.089 53 F CA 0.603 58.032 58.000 -0.951 0.000 1.282 53 F CB -0.753 38.037 39.000 -0.350 0.000 1.010 53 F HN 0.157 nan 8.300 nan 0.000 0.485 54 A N 0.278 122.877 122.820 -0.368 0.000 1.874 54 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 54 A C 2.110 179.348 177.584 -0.577 0.000 1.189 54 A CA 0.891 52.663 52.037 -0.442 0.000 0.615 54 A CB -0.875 18.084 19.000 -0.069 0.000 0.830 54 A HN 0.318 nan 8.150 nan 0.000 0.443 55 L N -0.898 120.061 121.223 -0.440 0.000 2.027 55 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 55 L C 2.889 179.495 176.870 -0.440 0.000 1.074 55 L CA 1.548 56.177 54.840 -0.352 0.000 0.745 55 L CB -0.492 41.419 42.059 -0.246 0.000 0.898 55 L HN 0.446 nan 8.230 nan 0.000 0.433 56 S N -0.116 115.174 115.700 -0.683 0.000 2.382 56 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 56 S C 1.984 176.350 174.600 -0.391 0.000 1.027 56 S CA 1.324 59.148 58.200 -0.627 0.000 0.991 56 S CB -0.410 62.034 63.200 -1.259 0.000 0.823 56 S HN 0.541 nan 8.310 nan 0.000 0.469 57 G N 1.162 109.593 108.800 -0.615 0.000 2.408 57 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 57 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 57 G C 1.389 176.040 174.900 -0.414 0.000 1.150 57 G CA 0.682 45.412 45.100 -0.617 0.000 0.776 57 G HN 0.510 nan 8.290 nan 0.000 0.542 58 L N 0.214 121.186 121.223 -0.419 0.000 2.156 58 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 58 L C 2.509 179.341 176.870 -0.062 0.000 1.095 58 L CA 1.120 55.896 54.840 -0.106 0.000 0.770 58 L CB -0.217 41.794 42.059 -0.080 0.000 0.914 58 L HN 0.174 nan 8.230 nan 0.000 0.439 59 D N 0.086 120.416 120.400 -0.116 0.000 2.117 59 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 59 D C 2.143 178.423 176.300 -0.034 0.000 0.982 59 D CA 1.304 55.264 54.000 -0.068 0.000 0.828 59 D CB 0.090 40.836 40.800 -0.090 0.000 0.967 59 D HN 0.013 nan 8.370 nan 0.000 0.464 60 M N -0.397 119.176 119.600 -0.046 0.000 2.279 60 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 60 M C 1.480 177.795 176.300 0.025 0.000 1.062 60 M CA 1.077 56.361 55.300 -0.026 0.000 1.099 60 M CB 0.009 32.568 32.600 -0.069 0.000 1.394 60 M HN 0.087 nan 8.290 nan 0.000 0.426 61 L N -1.394 119.870 121.223 0.068 0.000 2.607 61 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 61 L C 0.183 177.108 176.870 0.093 0.000 1.123 61 L CA -0.113 54.807 54.840 0.133 0.000 0.890 61 L CB -0.281 41.909 42.059 0.218 0.000 1.103 61 L HN 0.255 nan 8.230 nan 0.000 0.468 62 D N 0.204 120.635 120.400 0.051 0.000 2.699 62 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 62 D C 0.171 176.494 176.300 0.039 0.000 1.136 62 D CA 0.699 54.721 54.000 0.037 0.000 0.668 62 D CB -0.756 40.068 40.800 0.040 0.000 1.060 62 D HN 0.172 nan 8.370 nan 0.000 0.429 63 S N -0.299 115.424 115.700 0.038 0.000 2.902 63 S HA 0.222 4.692 4.470 -0.000 0.000 0.250 63 S C 1.500 176.112 174.600 0.020 0.000 1.046 63 S CA -0.600 57.623 58.200 0.038 0.000 1.069 63 S CB 0.269 63.508 63.200 0.065 0.000 0.967 63 S HN 0.383 nan 8.310 nan 0.000 0.530 64 L N 2.112 123.337 121.223 0.003 0.000 2.362 64 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 64 L C 2.337 179.206 176.870 -0.003 0.000 1.134 64 L CA 1.177 56.011 54.840 -0.010 0.000 0.807 64 L CB -0.263 41.785 42.059 -0.020 0.000 0.927 64 L HN 0.530 nan 8.230 nan 0.000 0.447 65 D N 0.116 120.519 120.400 0.005 0.000 2.310 65 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 65 D C 1.692 177.994 176.300 0.004 0.000 0.965 65 D CA 1.333 55.336 54.000 0.005 0.000 0.879 65 D CB -0.187 40.618 40.800 0.008 0.000 0.921 65 D HN 0.395 nan 8.370 nan 0.000 0.510 66 V N -0.586 119.331 119.914 0.005 0.000 3.630 66 V HA 0.116 4.236 4.120 -0.000 0.000 0.273 66 V C 0.775 176.865 176.094 -0.006 0.000 1.248 66 V CA 0.170 62.471 62.300 0.002 0.000 1.170 66 V CB -0.983 30.846 31.823 0.010 0.000 0.899 66 V HN 0.218 nan 8.190 nan 0.000 0.457 67 V N -2.496 117.413 119.914 -0.009 0.000 3.102 67 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 67 V C -0.341 175.748 176.094 -0.008 0.000 1.135 67 V CA -0.980 61.310 62.300 -0.016 0.000 1.022 67 V CB 1.915 33.722 31.823 -0.026 0.000 1.056 67 V HN 0.243 nan 8.190 nan 0.000 0.436 68 N N 1.709 120.404 118.700 -0.008 0.000 2.521 68 N HA 0.258 4.998 4.740 -0.000 0.000 0.236 68 N C 0.816 176.338 175.510 0.020 0.000 1.067 68 N CA -0.142 52.911 53.050 0.006 0.000 0.939 68 N CB 1.006 39.497 38.487 0.006 0.000 1.201 68 N HN 0.792 nan 8.380 nan 0.000 0.511 69 K N 1.538 121.952 120.400 0.023 0.000 2.089 69 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 69 K C 0.729 177.366 176.600 0.062 0.000 1.048 69 K CA 1.425 57.733 56.287 0.035 0.000 0.926 69 K CB 0.229 32.748 32.500 0.030 0.000 0.714 69 K HN 0.533 nan 8.250 nan 0.000 0.448 70 D N 0.917 121.355 120.400 0.063 0.000 2.117 70 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 70 D C 1.521 177.889 176.300 0.112 0.000 0.987 70 D CA 1.144 55.196 54.000 0.085 0.000 0.829 70 D CB -0.150 40.691 40.800 0.068 0.000 0.961 70 D HN 0.194 nan 8.370 nan 0.000 0.460 71 D N 0.796 121.253 120.400 0.094 0.000 2.097 71 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 71 D C 2.345 178.751 176.300 0.177 0.000 0.989 71 D CA 0.416 54.486 54.000 0.117 0.000 0.827 71 D CB -0.313 40.524 40.800 0.062 0.000 0.966 71 D HN 0.285 nan 8.370 nan 0.000 0.456 72 I N 0.802 121.455 120.570 0.139 0.000 2.286 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 72 I C 2.372 178.646 176.117 0.262 0.000 1.115 72 I CA 0.680 62.097 61.300 0.195 0.000 1.392 72 I CB -0.174 37.885 38.000 0.098 0.000 1.065 72 I HN -0.039 nan 8.210 nan 0.000 0.418 73 I N 0.503 121.187 120.570 0.189 0.000 2.286 73 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 73 I C 2.491 178.772 176.117 0.273 0.000 1.115 73 I CA 1.150 62.559 61.300 0.183 0.000 1.392 73 I CB -0.377 37.736 38.000 0.188 0.000 1.065 73 I HN 0.249 nan 8.210 nan 0.000 0.418 74 E N -0.091 120.288 120.200 0.298 0.000 2.107 74 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 74 E C 1.738 178.533 176.600 0.326 0.000 0.982 74 E CA 1.080 57.671 56.400 0.319 0.000 0.809 74 E CB -0.400 29.494 29.700 0.324 0.000 0.756 74 E HN 0.605 nan 8.360 nan 0.000 0.459 75 W N 1.904 123.333 121.300 0.215 0.000 2.355 75 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 75 W C 1.979 178.563 176.519 0.108 0.000 1.206 75 W CA 1.362 58.837 57.345 0.217 0.000 1.284 75 W CB -0.439 29.120 29.460 0.164 0.000 1.145 75 W HN -0.074 nan 8.180 nan 0.000 0.502 76 I N -0.585 119.977 120.570 -0.013 0.000 2.179 76 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 76 I C 2.068 178.076 176.117 -0.181 0.000 1.088 76 I CA 1.447 62.587 61.300 -0.266 0.000 1.357 76 I CB -0.872 37.025 38.000 -0.172 0.000 1.051 76 I HN -0.067 nan 8.210 nan 0.000 0.409 77 Y N 1.054 121.333 120.300 -0.036 0.000 2.421 77 Y HA -0.188 4.362 4.550 -0.000 0.000 0.292 77 Y C 2.876 178.623 175.900 -0.255 0.000 1.136 77 Y CA 1.279 59.338 58.100 -0.067 0.000 1.255 77 Y CB -0.550 37.877 38.460 -0.054 0.000 0.991 77 Y HN 0.263 nan 8.280 nan 0.000 0.552 78 S N -1.116 114.441 115.700 -0.238 0.000 2.561 78 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 78 S C 1.418 175.793 174.600 -0.374 0.000 0.977 78 S CA 0.517 58.442 58.200 -0.459 0.000 0.926 78 S CB -0.586 62.139 63.200 -0.791 0.000 0.769 78 S HN 0.480 nan 8.310 nan 0.000 0.533 79 L N 0.465 121.484 121.223 -0.340 0.000 2.607 79 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 79 L C 1.202 177.868 176.870 -0.339 0.000 1.123 79 L CA -0.065 54.602 54.840 -0.288 0.000 0.890 79 L CB -0.120 41.771 42.059 -0.279 0.000 1.103 79 L HN 0.394 nan 8.230 nan 0.000 0.468 80 Q N 1.375 120.847 119.800 -0.548 0.000 2.296 80 Q HA 0.203 4.543 4.340 -0.000 0.000 0.262 80 Q C -0.720 174.966 176.000 -0.524 0.000 0.981 80 Q CA -0.255 54.968 55.803 -0.967 0.000 0.905 80 Q CB 1.517 29.662 28.738 -0.989 0.000 1.186 80 Q HN -0.019 nan 8.270 nan 0.000 0.399 81 V N 6.923 126.564 119.914 -0.456 0.000 2.339 81 V HA 0.177 4.297 4.120 -0.000 0.000 0.261 81 V C 0.175 176.123 176.094 -0.244 0.000 1.058 81 V CA -0.154 61.983 62.300 -0.272 0.000 0.897 81 V CB 0.120 31.828 31.823 -0.193 0.000 1.052 81 V HN 0.725 nan 8.190 nan 0.000 0.480 82 L N 7.789 128.887 121.223 -0.209 0.000 2.399 82 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 82 L C -1.864 174.933 176.870 -0.122 0.000 1.089 82 L CA -1.846 52.895 54.840 -0.166 0.000 0.802 82 L CB 1.416 43.381 42.059 -0.156 0.000 1.180 82 L HN 0.379 nan 8.230 nan 0.000 0.454 83 P HA 0.071 nan 4.420 nan 0.000 0.271 83 P C -0.464 176.792 177.300 -0.074 0.000 1.216 83 P CA -0.345 62.706 63.100 -0.081 0.000 0.776 83 P CB 0.698 32.355 31.700 -0.072 0.000 0.881 84 T N -1.447 113.069 114.554 -0.064 0.000 2.698 84 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 84 T C 1.744 176.413 174.700 -0.051 0.000 1.007 84 T CA 0.344 62.410 62.100 -0.056 0.000 0.980 84 T CB -0.350 68.489 68.868 -0.049 0.000 1.036 84 T HN 0.430 nan 8.240 nan 0.000 0.526 85 E N 0.946 121.118 120.200 -0.046 0.000 2.049 85 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 85 E C 1.565 178.141 176.600 -0.039 0.000 1.007 85 E CA 2.022 58.397 56.400 -0.042 0.000 0.809 85 E CB -1.576 28.102 29.700 -0.037 0.000 0.749 85 E HN 0.997 nan 8.360 nan 0.000 0.450 86 D N -0.959 119.418 120.400 -0.038 0.000 2.363 86 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 86 D C 0.549 176.826 176.300 -0.037 0.000 1.020 86 D CA 0.360 54.339 54.000 -0.035 0.000 0.892 86 D CB -0.331 40.449 40.800 -0.034 0.000 0.900 86 D HN 0.480 nan 8.370 nan 0.000 0.531 87 R N -0.466 120.009 120.500 -0.042 0.000 3.516 87 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 87 R C 0.483 176.759 176.300 -0.041 0.000 1.098 87 R CA 0.872 56.945 56.100 -0.044 0.000 0.732 87 R CB -2.846 27.429 30.300 -0.042 0.000 1.152 87 R HN 0.484 nan 8.270 nan 0.000 0.455 88 S N -0.195 115.480 115.700 -0.041 0.000 2.605 88 S HA 0.002 4.472 4.470 -0.000 0.000 0.217 88 S C 0.945 175.519 174.600 -0.043 0.000 0.958 88 S CA 0.154 58.330 58.200 -0.040 0.000 0.919 88 S CB 0.131 63.308 63.200 -0.039 0.000 0.780 88 S HN 0.532 nan 8.310 nan 0.000 0.507 89 N N 1.015 119.687 118.700 -0.046 0.000 2.291 89 N HA 0.210 4.950 4.740 -0.000 0.000 0.244 89 N C 0.872 176.352 175.510 -0.050 0.000 1.216 89 N CA -0.396 52.625 53.050 -0.049 0.000 0.879 89 N CB -0.498 37.957 38.487 -0.054 0.000 1.167 89 N HN 0.317 nan 8.380 nan 0.000 0.515 90 L N 0.266 121.461 121.223 -0.046 0.000 2.042 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 90 L C 0.897 177.744 176.870 -0.039 0.000 1.076 90 L CA 1.452 56.266 54.840 -0.044 0.000 0.749 90 L CB -0.252 41.783 42.059 -0.039 0.000 0.893 90 L HN 0.060 nan 8.230 nan 0.000 0.432 91 D N -0.074 120.306 120.400 -0.034 0.000 2.392 91 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 91 D C 1.436 177.718 176.300 -0.030 0.000 1.003 91 D CA 0.761 54.744 54.000 -0.028 0.000 0.917 91 D CB 0.079 40.863 40.800 -0.026 0.000 0.890 91 D HN 0.335 nan 8.370 nan 0.000 0.532 92 R N -1.027 119.450 120.500 -0.039 0.000 2.572 92 R HA 0.232 4.572 4.340 -0.000 0.000 0.370 92 R C -0.062 176.207 176.300 -0.052 0.000 1.005 92 R CA -0.250 55.825 56.100 -0.041 0.000 1.146 92 R CB 0.414 30.688 30.300 -0.042 0.000 1.390 92 R HN 0.039 nan 8.270 nan 0.000 0.553 93 C N 0.709 119.975 119.300 -0.056 0.000 2.520 93 C HA 0.792 5.252 4.460 -0.000 0.000 0.376 93 C C 1.406 176.363 174.990 -0.055 0.000 1.268 93 C CA 0.305 59.276 59.018 -0.078 0.000 2.414 93 C CB 0.982 28.672 27.740 -0.083 0.000 2.521 93 C HN 0.788 nan 8.230 nan 0.000 0.618 94 G N 0.589 109.337 108.800 -0.087 0.000 2.366 94 G HA2 0.272 4.232 3.960 -0.000 0.000 0.190 94 G HA3 0.272 4.232 3.960 -0.000 0.000 0.190 94 G C -1.599 173.262 174.900 -0.065 0.000 1.299 94 G CA -0.488 44.631 45.100 0.031 0.000 1.056 94 G HN 0.432 nan 8.290 nan 0.000 0.468 95 F N 1.110 121.017 119.950 -0.073 0.000 2.593 95 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 95 F C 0.804 176.563 175.800 -0.068 0.000 1.060 95 F CA -0.750 57.190 58.000 -0.099 0.000 0.940 95 F CB 2.108 41.025 39.000 -0.138 0.000 1.268 95 F HN 0.409 nan 8.300 nan 0.000 0.475 96 R N -0.060 120.486 120.500 0.077 0.000 2.573 96 R HA 0.495 4.835 4.340 -0.000 0.000 0.272 96 R C 0.937 177.268 176.300 0.052 0.000 1.009 96 R CA -0.405 55.728 56.100 0.055 0.000 1.059 96 R CB 0.779 31.065 30.300 -0.023 0.000 1.112 96 R HN 0.902 nan 8.270 nan 0.000 0.517 97 G N -0.060 108.791 108.800 0.086 0.000 2.464 97 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 97 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 97 G C 0.358 175.308 174.900 0.084 0.000 1.138 97 G CA 0.913 46.031 45.100 0.031 0.000 0.793 97 G HN 0.630 nan 8.290 nan 0.000 0.539 98 S N -1.881 113.920 115.700 0.169 0.000 2.714 98 S HA 0.360 4.830 4.470 -0.000 0.000 0.280 98 S C 0.339 175.048 174.600 0.182 0.000 1.200 98 S CA 0.509 58.836 58.200 0.213 0.000 0.900 98 S CB 0.746 64.127 63.200 0.302 0.000 1.235 98 S HN 0.483 nan 8.310 nan 0.000 0.512 99 S N 0.249 116.069 115.700 0.200 0.000 2.583 99 S HA 0.149 4.619 4.470 -0.000 0.000 0.239 99 S C 1.242 175.886 174.600 0.074 0.000 0.966 99 S CA 0.132 58.386 58.200 0.089 0.000 0.973 99 S CB -1.277 62.011 63.200 0.147 0.000 0.794 99 S HN 0.985 nan 8.310 nan 0.000 0.463 100 Y N 0.641 120.968 120.300 0.045 0.000 2.465 100 Y HA 0.105 4.655 4.550 -0.000 0.000 0.289 100 Y C 1.405 177.320 175.900 0.025 0.000 1.150 100 Y CA 0.239 58.362 58.100 0.040 0.000 1.293 100 Y CB -0.701 37.780 38.460 0.035 0.000 0.977 100 Y HN 0.306 nan 8.280 nan 0.000 0.556 101 L N 0.392 121.275 121.223 -0.567 0.000 2.395 101 L HA 0.157 4.496 4.340 -0.000 0.000 0.218 101 L C 1.793 178.586 176.870 -0.128 0.000 1.130 101 L CA 1.007 55.597 54.840 -0.417 0.000 0.826 101 L CB -0.583 41.108 42.059 -0.612 0.000 0.941 101 L HN 0.664 nan 8.230 nan 0.000 0.451 102 G N 0.734 109.492 108.800 -0.070 0.000 2.132 102 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 102 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 102 G C 0.195 175.110 174.900 0.025 0.000 0.989 102 G CA -0.342 44.767 45.100 0.014 0.000 0.676 102 G HN 0.254 nan 8.290 nan 0.000 0.522 103 I N 2.785 123.343 120.570 -0.020 0.000 2.496 103 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 103 I C -0.840 175.291 176.117 0.025 0.000 1.080 103 I CA -1.709 59.589 61.300 -0.003 0.000 1.404 103 I CB 0.743 38.702 38.000 -0.070 0.000 1.403 103 I HN 0.025 nan 8.210 nan 0.000 0.539 104 P HA -0.096 nan 4.420 nan 0.000 0.262 104 P C -0.388 176.973 177.300 0.102 0.000 1.182 104 P CA -0.086 63.062 63.100 0.081 0.000 0.761 104 P CB 0.303 32.039 31.700 0.060 0.000 0.795 105 F N 3.724 123.678 119.950 0.007 0.000 2.579 105 F HA -0.053 4.473 4.527 -0.000 0.000 0.397 105 F C 0.576 176.375 175.800 -0.001 0.000 1.027 105 F CA 1.021 59.027 58.000 0.011 0.000 1.217 105 F CB -0.065 38.957 39.000 0.037 0.000 0.986 105 F HN 0.398 nan 8.300 nan 0.000 0.551 106 N N 7.306 125.692 118.700 -0.524 0.000 2.747 106 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 106 N C -2.866 172.359 175.510 -0.475 0.000 1.261 106 N CA -1.579 51.254 53.050 -0.361 0.000 0.809 106 N CB 1.245 39.623 38.487 -0.183 0.000 1.450 106 N HN 0.152 nan 8.380 nan 0.000 0.560 107 P HA 0.079 nan 4.420 nan 0.000 0.237 107 P C -0.718 176.468 177.300 -0.189 0.000 1.701 107 P CA 0.208 63.129 63.100 -0.298 0.000 0.955 107 P CB -0.560 31.052 31.700 -0.146 0.000 1.937 108 S N -1.099 114.484 115.700 -0.195 0.000 3.631 108 S HA -0.212 4.258 4.470 -0.000 0.000 0.366 108 S C 1.322 175.806 174.600 -0.193 0.000 0.993 108 S CA 1.574 59.660 58.200 -0.189 0.000 1.167 108 S CB -1.634 61.449 63.200 -0.194 0.000 0.909 108 S HN 0.735 nan 8.310 nan 0.000 0.478 109 K N -0.198 120.110 120.400 -0.153 0.000 2.218 109 K HA 0.486 4.806 4.320 -0.000 0.000 0.214 109 K C 0.696 177.238 176.600 -0.097 0.000 1.033 109 K CA 1.174 57.390 56.287 -0.118 0.000 0.949 109 K CB -1.138 31.312 32.500 -0.083 0.000 0.993 109 K HN 0.933 nan 8.250 nan 0.000 0.464 110 N N 2.324 120.973 118.700 -0.085 0.000 2.408 110 N HA 0.490 5.230 4.740 -0.000 0.000 0.260 110 N C -2.123 173.337 175.510 -0.082 0.000 1.242 110 N CA -0.999 52.009 53.050 -0.071 0.000 0.959 110 N CB -0.026 38.429 38.487 -0.054 0.000 1.201 110 N HN 0.480 nan 8.380 nan 0.000 0.511 111 P HA 0.260 nan 4.420 nan 0.000 0.274 111 P C 0.339 177.592 177.300 -0.078 0.000 1.256 111 P CA -0.025 63.030 63.100 -0.075 0.000 0.795 111 P CB -0.048 31.615 31.700 -0.062 0.000 1.038 112 G N 0.272 109.022 108.800 -0.082 0.000 2.340 112 G HA2 0.336 4.296 3.960 -0.000 0.000 0.245 112 G HA3 0.336 4.296 3.960 -0.000 0.000 0.245 112 G C 0.157 175.021 174.900 -0.060 0.000 1.294 112 G CA -0.191 44.859 45.100 -0.083 0.000 0.896 112 G HN 0.606 nan 8.290 nan 0.000 0.522 113 T N 0.123 114.646 114.554 -0.051 0.000 2.728 113 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 113 T C 0.633 175.329 174.700 -0.007 0.000 0.940 113 T CA -0.135 61.949 62.100 -0.027 0.000 1.013 113 T CB 1.364 70.222 68.868 -0.016 0.000 0.912 113 T HN 1.004 nan 8.240 nan 0.000 0.484 114 A N 3.330 126.143 122.820 -0.011 0.000 2.561 114 A HA 0.339 4.659 4.320 -0.000 0.000 0.234 114 A C 0.316 177.928 177.584 0.047 0.000 1.055 114 A CA 0.055 52.091 52.037 -0.003 0.000 0.756 114 A CB -0.178 18.804 19.000 -0.029 0.000 0.986 114 A HN 1.071 nan 8.150 nan 0.000 0.505 115 H N 2.620 121.649 119.070 -0.068 0.000 3.137 115 H HA 0.288 4.844 4.556 -0.000 0.000 0.336 115 H C -2.489 172.779 175.328 -0.100 0.000 1.055 115 H CA -1.231 54.781 56.048 -0.058 0.000 1.349 115 H CB 1.785 31.521 29.762 -0.043 0.000 1.939 115 H HN 0.370 nan 8.280 nan 0.000 0.487 116 P HA -0.102 nan 4.420 nan 0.000 0.218 116 P C 0.078 177.122 177.300 -0.426 0.000 1.146 116 P CA 1.447 64.380 63.100 -0.277 0.000 0.813 116 P CB 0.097 31.547 31.700 -0.416 0.000 0.778 117 Y N -2.416 118.101 120.300 0.363 0.000 2.641 117 Y HA 0.275 4.825 4.550 -0.000 0.000 0.248 117 Y C 0.181 176.052 175.900 -0.048 0.000 1.170 117 Y CA -1.025 57.155 58.100 0.134 0.000 1.201 117 Y CB -0.010 38.531 38.460 0.136 0.000 1.232 117 Y HN -0.154 nan 8.280 nan 0.000 0.537 118 D N 1.440 121.819 120.400 -0.036 0.000 2.280 118 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 118 D C -0.240 176.010 176.300 -0.084 0.000 1.129 118 D CA 0.149 54.038 54.000 -0.185 0.000 0.848 118 D CB 0.721 41.337 40.800 -0.305 0.000 1.107 118 D HN 0.163 nan 8.370 nan 0.000 0.471 119 S N 1.457 117.119 115.700 -0.062 0.000 2.615 119 S HA 0.771 5.241 4.470 -0.000 0.000 0.269 119 S C 0.173 174.763 174.600 -0.016 0.000 1.161 119 S CA -0.916 57.260 58.200 -0.040 0.000 0.817 119 S CB 0.879 64.071 63.200 -0.014 0.000 1.131 119 S HN 0.441 nan 8.310 nan 0.000 0.467 120 G N -0.127 108.665 108.800 -0.013 0.000 2.580 120 G HA2 0.499 4.459 3.960 -0.000 0.000 0.278 120 G HA3 0.499 4.459 3.960 -0.000 0.000 0.278 120 G C -0.841 174.100 174.900 0.069 0.000 1.212 120 G CA -0.296 44.823 45.100 0.032 0.000 0.939 120 G HN 0.846 nan 8.290 nan 0.000 0.513 121 H N 0.779 119.847 119.070 -0.003 0.000 2.658 121 H HA 0.226 4.782 4.556 -0.000 0.000 0.337 121 H C 1.063 176.355 175.328 -0.060 0.000 1.009 121 H CA -0.696 55.325 56.048 -0.044 0.000 1.231 121 H CB 1.789 31.542 29.762 -0.014 0.000 1.508 121 H HN 0.386 nan 8.280 nan 0.000 0.517 122 I N 4.008 124.404 120.570 -0.290 0.000 2.236 122 I HA -0.342 3.828 4.170 -0.000 0.000 0.249 122 I C 1.917 178.064 176.117 0.051 0.000 1.102 122 I CA 1.947 63.148 61.300 -0.164 0.000 1.365 122 I CB -0.042 37.763 38.000 -0.325 0.000 1.051 122 I HN 0.705 nan 8.210 nan 0.000 0.420 123 A N -0.262 122.712 122.820 0.257 0.000 2.066 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 123 A C 2.091 179.779 177.584 0.173 0.000 1.157 123 A CA 1.022 53.268 52.037 0.349 0.000 0.670 123 A CB -0.254 19.027 19.000 0.467 0.000 0.804 123 A HN 0.419 nan 8.150 nan 0.000 0.453 124 M N -0.867 118.836 119.600 0.172 0.000 2.334 124 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 124 M C 2.001 178.246 176.300 -0.092 0.000 1.082 124 M CA 1.498 56.795 55.300 -0.005 0.000 1.141 124 M CB -1.882 30.745 32.600 0.046 0.000 1.380 124 M HN 0.322 nan 8.290 nan 0.000 0.440 125 T N 0.504 115.065 114.554 0.011 0.000 2.746 125 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 125 T C 1.698 176.278 174.700 -0.199 0.000 1.039 125 T CA 1.465 63.534 62.100 -0.051 0.000 1.142 125 T CB -0.474 68.443 68.868 0.081 0.000 0.866 125 T HN 0.351 nan 8.240 nan 0.000 0.444 126 Y N 3.074 123.243 120.300 -0.217 0.000 2.089 126 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 126 Y C 2.705 178.392 175.900 -0.356 0.000 1.139 126 Y CA 1.954 59.896 58.100 -0.263 0.000 1.123 126 Y CB -1.298 37.030 38.460 -0.220 0.000 0.980 126 Y HN 0.300 nan 8.280 nan 0.000 0.493 127 T N -1.977 112.014 114.554 -0.939 0.000 2.881 127 T HA -0.041 4.309 4.350 -0.000 0.000 0.270 127 T C 2.203 176.521 174.700 -0.636 0.000 1.068 127 T CA 1.112 62.561 62.100 -1.084 0.000 1.131 127 T CB -1.356 67.002 68.868 -0.850 0.000 0.871 127 T HN 0.447 nan 8.240 nan 0.000 0.479 128 G N 1.938 110.377 108.800 -0.602 0.000 2.453 128 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 128 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 128 G C 1.497 175.980 174.900 -0.695 0.000 1.201 128 G CA 0.709 45.369 45.100 -0.732 0.000 0.784 128 G HN 0.505 nan 8.290 nan 0.000 0.545 129 L N 0.587 121.405 121.223 -0.675 0.000 2.042 129 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 129 L C 3.107 179.827 176.870 -0.251 0.000 1.076 129 L CA 1.328 55.930 54.840 -0.397 0.000 0.749 129 L CB -0.481 41.437 42.059 -0.235 0.000 0.893 129 L HN 0.331 nan 8.230 nan 0.000 0.432 130 S N -0.938 114.590 115.700 -0.286 0.000 2.370 130 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 130 S C 2.173 176.719 174.600 -0.089 0.000 1.033 130 S CA 1.623 59.715 58.200 -0.180 0.000 1.011 130 S CB -0.297 62.672 63.200 -0.385 0.000 0.852 130 S HN 0.508 nan 8.310 nan 0.000 0.457 131 C N 1.047 120.269 119.300 -0.129 0.000 2.429 131 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 131 C C 2.512 177.446 174.990 -0.094 0.000 1.262 131 C CA 0.559 59.531 59.018 -0.076 0.000 1.733 131 C CB -1.561 26.128 27.740 -0.086 0.000 2.010 131 C HN 0.580 nan 8.230 nan 0.000 0.483 132 L N 0.396 121.526 121.223 -0.154 0.000 2.042 132 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 132 L C 2.366 179.211 176.870 -0.042 0.000 1.076 132 L CA 1.640 56.408 54.840 -0.119 0.000 0.749 132 L CB -0.533 41.411 42.059 -0.192 0.000 0.893 132 L HN 0.367 nan 8.230 nan 0.000 0.432 133 I N -0.368 120.178 120.570 -0.041 0.000 2.315 133 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 133 I C 2.387 178.494 176.117 -0.018 0.000 1.117 133 I CA 1.326 62.617 61.300 -0.016 0.000 1.404 133 I CB -0.195 37.792 38.000 -0.021 0.000 1.071 133 I HN 0.185 nan 8.210 nan 0.000 0.419 134 I N 0.550 121.106 120.570 -0.025 0.000 2.286 134 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 134 I C 2.147 178.248 176.117 -0.026 0.000 1.115 134 I CA 1.442 62.724 61.300 -0.030 0.000 1.392 134 I CB -0.218 37.750 38.000 -0.054 0.000 1.065 134 I HN 0.217 nan 8.210 nan 0.000 0.418 135 L N 0.302 121.513 121.223 -0.020 0.000 2.610 135 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 135 L C 1.639 178.517 176.870 0.015 0.000 1.149 135 L CA 0.711 55.549 54.840 -0.003 0.000 0.872 135 L CB -0.350 41.713 42.059 0.006 0.000 0.992 135 L HN 0.534 nan 8.230 nan 0.000 0.447 136 G N -0.045 108.764 108.800 0.014 0.000 2.176 136 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.232 136 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.232 136 G C 0.130 175.061 174.900 0.051 0.000 0.986 136 G CA 0.225 45.341 45.100 0.026 0.000 0.643 136 G HN 0.439 nan 8.290 nan 0.000 0.522 137 D N 0.653 121.095 120.400 0.070 0.000 2.378 137 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 137 D C 1.321 177.700 176.300 0.131 0.000 1.180 137 D CA 0.584 54.656 54.000 0.120 0.000 0.895 137 D CB 0.517 41.414 40.800 0.161 0.000 1.192 137 D HN 0.228 nan 8.370 nan 0.000 0.438 138 D N 1.609 122.112 120.400 0.171 0.000 2.402 138 D HA 0.042 4.681 4.640 -0.000 0.000 0.216 138 D C 0.686 177.172 176.300 0.309 0.000 1.128 138 D CA -0.265 53.866 54.000 0.219 0.000 0.833 138 D CB -0.097 40.824 40.800 0.202 0.000 0.971 138 D HN 0.327 nan 8.370 nan 0.000 0.503 139 L N 0.377 121.768 121.223 0.281 0.000 4.429 139 L HA -0.287 4.053 4.340 -0.000 0.000 0.422 139 L C 1.752 178.727 176.870 0.174 0.000 1.149 139 L CA 1.029 56.040 54.840 0.284 0.000 0.972 139 L CB -2.958 39.293 42.059 0.321 0.000 2.059 139 L HN 0.311 nan 8.230 nan 0.000 0.870 140 S N -1.401 114.375 115.700 0.128 0.000 2.423 140 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 140 S C 1.671 176.244 174.600 -0.045 0.000 1.014 140 S CA 1.180 59.382 58.200 0.004 0.000 0.965 140 S CB -0.196 63.007 63.200 0.004 0.000 0.785 140 S HN 0.648 nan 8.310 nan 0.000 0.495 141 R N 0.697 121.166 120.500 -0.053 0.000 2.320 141 R HA 0.323 4.663 4.340 -0.000 0.000 0.211 141 R C -0.583 175.730 176.300 0.021 0.000 0.931 141 R CA -0.080 55.895 56.100 -0.208 0.000 1.071 141 R CB 0.210 30.039 30.300 -0.785 0.000 1.025 141 R HN 0.254 nan 8.270 nan 0.000 0.495 142 V N 1.734 121.751 119.914 0.171 0.000 2.432 142 V HA 0.019 4.139 4.120 -0.000 0.000 0.275 142 V C 0.189 176.296 176.094 0.023 0.000 1.043 142 V CA -0.606 61.809 62.300 0.193 0.000 0.925 142 V CB 1.437 33.396 31.823 0.226 0.000 0.985 142 V HN 0.081 nan 8.190 nan 0.000 0.466 143 D N 4.719 125.111 120.400 -0.012 0.000 2.508 143 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 143 D C 1.274 177.543 176.300 -0.052 0.000 1.171 143 D CA -0.031 53.934 54.000 -0.060 0.000 1.006 143 D CB 0.448 41.201 40.800 -0.078 0.000 1.073 143 D HN 0.512 nan 8.370 nan 0.000 0.513 144 K N 1.336 121.690 120.400 -0.076 0.000 2.052 144 K HA -0.207 4.113 4.320 -0.000 0.000 0.215 144 K C 1.502 178.061 176.600 -0.068 0.000 1.053 144 K CA 1.131 57.369 56.287 -0.082 0.000 0.934 144 K CB 0.205 32.609 32.500 -0.159 0.000 0.717 144 K HN 0.338 nan 8.250 nan 0.000 0.450 145 E N 0.322 120.476 120.200 -0.076 0.000 2.110 145 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 145 E C 2.040 178.611 176.600 -0.048 0.000 0.988 145 E CA 1.215 57.580 56.400 -0.060 0.000 0.804 145 E CB -0.210 29.453 29.700 -0.061 0.000 0.745 145 E HN 0.369 nan 8.360 nan 0.000 0.458 146 A N 0.715 123.504 122.820 -0.052 0.000 1.898 146 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 146 A C 2.635 180.196 177.584 -0.037 0.000 1.181 146 A CA 1.306 53.313 52.037 -0.050 0.000 0.620 146 A CB -0.868 18.092 19.000 -0.066 0.000 0.819 146 A HN 0.338 nan 8.150 nan 0.000 0.442 147 C N -0.621 118.664 119.300 -0.026 0.000 2.429 147 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 147 C C 2.624 177.608 174.990 -0.010 0.000 1.262 147 C CA 1.035 60.053 59.018 -0.001 0.000 1.733 147 C CB -1.508 26.255 27.740 0.039 0.000 2.010 147 C HN 0.619 nan 8.230 nan 0.000 0.483 148 L N 0.913 122.123 121.223 -0.022 0.000 2.141 148 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 148 L C 2.829 179.697 176.870 -0.004 0.000 1.094 148 L CA 1.399 56.227 54.840 -0.021 0.000 0.763 148 L CB -0.708 41.332 42.059 -0.032 0.000 0.908 148 L HN 0.345 nan 8.230 nan 0.000 0.437 149 A N 0.351 123.164 122.820 -0.012 0.000 1.898 149 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 149 A C 2.416 179.998 177.584 -0.002 0.000 1.181 149 A CA 1.551 53.583 52.037 -0.009 0.000 0.620 149 A CB -1.112 17.875 19.000 -0.021 0.000 0.819 149 A HN 0.410 nan 8.150 nan 0.000 0.442 150 G N -0.403 108.392 108.800 -0.008 0.000 2.402 150 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 150 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 150 G C 1.582 176.493 174.900 0.018 0.000 1.162 150 G CA 0.895 45.992 45.100 -0.005 0.000 0.777 150 G HN 0.400 nan 8.290 nan 0.000 0.539 151 L N -0.130 121.110 121.223 0.028 0.000 1.994 151 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 151 L C 3.222 180.192 176.870 0.167 0.000 1.071 151 L CA 1.263 56.147 54.840 0.074 0.000 0.745 151 L CB -0.267 41.809 42.059 0.029 0.000 0.892 151 L HN 0.197 nan 8.230 nan 0.000 0.431 152 R N -0.526 120.041 120.500 0.111 0.000 2.117 152 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 152 R C 2.145 178.467 176.300 0.036 0.000 1.143 152 R CA 1.412 57.566 56.100 0.090 0.000 0.968 152 R CB -0.452 29.875 30.300 0.045 0.000 0.863 152 R HN 0.447 nan 8.270 nan 0.000 0.444 153 A N 0.694 123.528 122.820 0.025 0.000 2.067 153 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 153 A C 1.980 179.557 177.584 -0.012 0.000 1.158 153 A CA 0.930 52.964 52.037 -0.005 0.000 0.661 153 A CB -0.247 18.748 19.000 -0.009 0.000 0.801 153 A HN 0.195 nan 8.150 nan 0.000 0.452 154 L N -0.947 120.297 121.223 0.035 0.000 2.418 154 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 154 L C 1.408 178.228 176.870 -0.082 0.000 1.125 154 L CA 0.037 54.904 54.840 0.045 0.000 0.835 154 L CB -0.223 41.932 42.059 0.159 0.000 0.953 154 L HN 0.501 nan 8.230 nan 0.000 0.454 155 Q N 1.411 121.024 119.800 -0.312 0.000 2.314 155 Q HA 0.314 4.654 4.340 -0.000 0.000 0.258 155 Q C -0.558 175.195 176.000 -0.411 0.000 0.954 155 Q CA -0.107 55.217 55.803 -0.798 0.000 0.890 155 Q CB 0.919 29.058 28.738 -0.997 0.000 1.210 155 Q HN 0.235 nan 8.270 nan 0.000 0.410 156 L N 2.420 123.410 121.223 -0.387 0.000 2.448 156 L HA 0.321 4.661 4.340 -0.000 0.000 0.258 156 L C 1.789 178.554 176.870 -0.175 0.000 1.104 156 L CA 0.040 54.753 54.840 -0.212 0.000 0.800 156 L CB 0.396 42.362 42.059 -0.156 0.000 1.241 156 L HN 0.894 nan 8.230 nan 0.000 0.472 157 E N 0.691 120.832 120.200 -0.099 0.000 2.118 157 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 157 E C 1.259 177.833 176.600 -0.044 0.000 0.992 157 E CA 1.622 57.984 56.400 -0.064 0.000 0.804 157 E CB -0.837 28.842 29.700 -0.034 0.000 0.741 157 E HN 0.872 nan 8.360 nan 0.000 0.458 158 D N -2.198 118.185 120.400 -0.029 0.000 2.363 158 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 158 D C 1.491 177.824 176.300 0.056 0.000 1.020 158 D CA 1.137 55.166 54.000 0.049 0.000 0.892 158 D CB 0.072 40.953 40.800 0.135 0.000 0.900 158 D HN 0.824 nan 8.370 nan 0.000 0.531 159 G N -0.152 108.592 108.800 -0.093 0.000 2.254 159 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 159 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 159 G C 0.575 175.287 174.900 -0.313 0.000 1.003 159 G CA 0.378 45.404 45.100 -0.122 0.000 0.622 159 G HN 0.818 nan 8.290 nan 0.000 0.507 160 S N -0.085 115.280 115.700 -0.558 0.000 2.640 160 S HA 0.800 5.270 4.470 -0.000 0.000 0.262 160 S C -0.127 174.238 174.600 -0.392 0.000 1.232 160 S CA -0.189 57.629 58.200 -0.637 0.000 0.988 160 S CB 1.164 63.674 63.200 -1.151 0.000 1.034 160 S HN 0.584 nan 8.310 nan 0.000 0.569 161 F N -1.439 118.430 119.950 -0.135 0.000 2.593 161 F HA 0.597 5.124 4.527 -0.000 0.000 0.320 161 F C 0.317 176.170 175.800 0.087 0.000 1.060 161 F CA -1.006 56.985 58.000 -0.014 0.000 0.940 161 F CB 1.513 40.529 39.000 0.026 0.000 1.268 161 F HN 0.667 nan 8.300 nan 0.000 0.475 162 C N 0.457 119.865 119.300 0.179 0.000 2.345 162 C HA 0.701 5.161 4.460 -0.000 0.000 0.370 162 C C 1.438 176.232 174.990 -0.327 0.000 1.209 162 C CA -0.054 58.983 59.018 0.032 0.000 2.133 162 C CB 1.378 29.108 27.740 -0.018 0.000 2.293 162 C HN 0.970 nan 8.230 nan 0.000 0.544 163 A N 0.473 122.871 122.820 -0.703 0.000 1.997 163 A HA 0.380 4.700 4.320 -0.000 0.000 0.212 163 A C 0.579 177.753 177.584 -0.682 0.000 1.178 163 A CA 1.151 52.494 52.037 -1.157 0.000 0.698 163 A CB -0.152 17.876 19.000 -1.619 0.000 0.842 163 A HN 1.273 nan 8.150 nan 0.000 0.458 164 V N -4.930 114.771 119.914 -0.356 0.000 2.925 164 V HA 0.508 4.628 4.120 -0.000 0.000 0.311 164 V C -2.399 173.647 176.094 -0.081 0.000 1.104 164 V CA -1.630 60.568 62.300 -0.170 0.000 0.954 164 V CB 1.827 33.611 31.823 -0.065 0.000 1.022 164 V HN 0.057 nan 8.190 nan 0.000 0.427 165 P HA -0.101 nan 4.420 nan 0.000 0.219 165 P C 0.892 178.190 177.300 -0.002 0.000 1.146 165 P CA 1.336 64.422 63.100 -0.023 0.000 0.808 165 P CB 0.426 32.114 31.700 -0.020 0.000 0.779 166 E N -0.221 119.991 120.200 0.020 0.000 2.418 166 E HA 0.242 4.592 4.350 -0.000 0.000 0.197 166 E C 1.108 177.732 176.600 0.039 0.000 1.026 166 E CA 0.812 57.240 56.400 0.048 0.000 0.862 166 E CB -0.569 29.189 29.700 0.096 0.000 0.799 166 E HN 0.349 nan 8.360 nan 0.000 0.518 167 G N -0.429 108.382 108.800 0.019 0.000 2.640 167 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 167 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 167 G C -0.285 174.633 174.900 0.030 0.000 1.229 167 G CA -0.475 44.637 45.100 0.021 0.000 0.796 167 G HN 0.598 nan 8.290 nan 0.000 0.654 168 S N -0.482 115.243 115.700 0.041 0.000 2.671 168 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 168 S C -0.424 174.245 174.600 0.116 0.000 1.166 168 S CA 0.119 58.366 58.200 0.078 0.000 0.868 168 S CB 1.435 64.671 63.200 0.062 0.000 1.190 168 S HN 2.034 nan 8.310 nan 0.000 0.494 169 E N 1.355 121.658 120.200 0.172 0.000 2.392 169 E HA 0.318 4.668 4.350 -0.000 0.000 0.256 169 E C -0.835 175.914 176.600 0.248 0.000 1.145 169 E CA -0.451 56.051 56.400 0.170 0.000 0.929 169 E CB 0.126 29.916 29.700 0.150 0.000 0.998 169 E HN 0.756 nan 8.360 nan 0.000 0.442 170 N N 0.599 119.401 118.700 0.171 0.000 2.295 170 N HA 0.377 5.117 4.740 -0.000 0.000 0.293 170 N C -1.394 174.163 175.510 0.078 0.000 1.040 170 N CA -0.522 52.638 53.050 0.183 0.000 0.840 170 N CB 2.117 40.658 38.487 0.091 0.000 1.468 170 N HN 0.622 nan 8.380 nan 0.000 0.478 171 D N -0.019 120.390 120.400 0.015 0.000 2.865 171 D HA 0.123 4.763 4.640 -0.000 0.000 0.343 171 D C 0.594 176.892 176.300 -0.003 0.000 1.372 171 D CA -0.652 53.353 54.000 0.008 0.000 0.862 171 D CB 0.436 41.204 40.800 -0.053 0.000 1.425 171 D HN 0.214 nan 8.370 nan 0.000 0.501 172 M N 0.010 119.675 119.600 0.109 0.000 2.202 172 M HA 0.062 4.542 4.480 -0.000 0.000 0.262 172 M C 1.829 178.138 176.300 0.016 0.000 1.063 172 M CA 1.735 57.113 55.300 0.130 0.000 1.097 172 M CB -0.372 32.294 32.600 0.110 0.000 1.382 172 M HN 0.449 nan 8.290 nan 0.000 0.413 173 R N -1.284 119.116 120.500 -0.166 0.000 2.096 173 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 173 R C 2.038 178.334 176.300 -0.008 0.000 1.139 173 R CA 2.061 58.051 56.100 -0.183 0.000 0.952 173 R CB -0.689 29.321 30.300 -0.482 0.000 0.854 173 R HN 0.429 nan 8.270 nan 0.000 0.436 174 F N -0.391 119.607 119.950 0.080 0.000 2.456 174 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 174 F C 2.224 177.963 175.800 -0.101 0.000 1.104 174 F CA -0.137 57.868 58.000 0.008 0.000 1.435 174 F CB 0.022 39.046 39.000 0.040 0.000 1.078 174 F HN -0.169 nan 8.300 nan 0.000 0.546 175 V N -0.383 119.621 119.914 0.150 0.000 2.427 175 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 175 V C 2.043 178.137 176.094 -0.000 0.000 1.051 175 V CA 1.744 64.096 62.300 0.087 0.000 1.048 175 V CB -0.758 31.194 31.823 0.216 0.000 0.666 175 V HN 0.386 nan 8.190 nan 0.000 0.456 176 Y N 0.333 120.604 120.300 -0.048 0.000 2.181 176 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 176 Y C 2.530 178.301 175.900 -0.215 0.000 1.146 176 Y CA 1.604 59.650 58.100 -0.090 0.000 1.164 176 Y CB -0.731 37.714 38.460 -0.025 0.000 0.982 176 Y HN 0.240 nan 8.280 nan 0.000 0.515 177 C N 0.363 119.483 119.300 -0.301 0.000 2.432 177 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 177 C C 3.082 177.786 174.990 -0.478 0.000 1.249 177 C CA 1.242 59.972 59.018 -0.480 0.000 1.725 177 C CB -1.761 25.926 27.740 -0.088 0.000 2.028 177 C HN 0.735 nan 8.230 nan 0.000 0.477 178 A N 0.418 122.936 122.820 -0.503 0.000 1.908 178 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 178 A C 2.263 179.598 177.584 -0.415 0.000 1.181 178 A CA 2.383 54.049 52.037 -0.619 0.000 0.627 178 A CB -0.837 17.338 19.000 -1.375 0.000 0.818 178 A HN 0.564 nan 8.150 nan 0.000 0.445 179 S N -0.932 114.584 115.700 -0.305 0.000 2.368 179 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 179 S C 1.943 176.379 174.600 -0.274 0.000 1.030 179 S CA 1.444 59.577 58.200 -0.113 0.000 0.999 179 S CB -0.705 62.538 63.200 0.072 0.000 0.844 179 S HN 0.719 nan 8.310 nan 0.000 0.459 180 C N 1.279 120.299 119.300 -0.466 0.000 2.425 180 C HA 0.036 4.496 4.460 -0.000 0.000 0.277 180 C C 2.435 177.302 174.990 -0.204 0.000 1.280 180 C CA 0.207 58.989 59.018 -0.393 0.000 1.744 180 C CB -1.362 25.924 27.740 -0.757 0.000 1.989 180 C HN 0.548 nan 8.230 nan 0.000 0.491 181 I N 0.054 120.472 120.570 -0.253 0.000 2.142 181 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 181 I C 2.601 178.563 176.117 -0.258 0.000 1.078 181 I CA 1.475 62.669 61.300 -0.177 0.000 1.343 181 I CB -0.589 37.308 38.000 -0.172 0.000 1.046 181 I HN 0.353 nan 8.210 nan 0.000 0.405 182 C N -0.159 118.862 119.300 -0.465 0.000 2.413 182 C HA -0.240 4.220 4.460 -0.000 0.000 0.276 182 C C 2.812 177.279 174.990 -0.872 0.000 1.248 182 C CA 0.815 59.358 59.018 -0.792 0.000 1.742 182 C CB -1.057 25.881 27.740 -1.337 0.000 2.017 182 C HN 0.509 nan 8.230 nan 0.000 0.481 183 Y N 0.912 120.740 120.300 -0.787 0.000 2.145 183 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 183 Y C 2.499 178.357 175.900 -0.071 0.000 1.145 183 Y CA 1.794 59.705 58.100 -0.315 0.000 1.148 183 Y CB -0.363 38.065 38.460 -0.053 0.000 0.981 183 Y HN 0.240 nan 8.280 nan 0.000 0.507 184 M N -0.610 119.056 119.600 0.110 0.000 2.175 184 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 184 M C 1.659 178.099 176.300 0.233 0.000 1.063 184 M CA 1.422 56.828 55.300 0.177 0.000 1.119 184 M CB -0.234 32.443 32.600 0.128 0.000 1.377 184 M HN 0.249 nan 8.290 nan 0.000 0.415 185 L N -0.061 121.207 121.223 0.075 0.000 2.599 185 L HA 0.030 4.370 4.340 -0.000 0.000 0.230 185 L C 0.424 177.316 176.870 0.038 0.000 1.141 185 L CA -0.203 54.723 54.840 0.143 0.000 0.877 185 L CB -0.892 41.163 42.059 -0.007 0.000 1.009 185 L HN 0.428 nan 8.230 nan 0.000 0.447 186 N N 2.145 120.707 118.700 -0.229 0.000 2.707 186 N HA -0.273 4.467 4.740 -0.000 0.000 0.253 186 N C -0.463 174.907 175.510 -0.234 0.000 0.998 186 N CA 0.433 53.204 53.050 -0.465 0.000 0.751 186 N CB -0.859 37.013 38.487 -1.025 0.000 0.920 186 N HN 0.453 nan 8.380 nan 0.000 0.539 187 N N 0.051 118.580 118.700 -0.286 0.000 2.616 187 N HA 0.145 4.885 4.740 -0.000 0.000 0.281 187 N C -0.817 174.542 175.510 -0.251 0.000 1.145 187 N CA -0.507 52.452 53.050 -0.151 0.000 0.919 187 N CB 0.063 38.495 38.487 -0.092 0.000 1.509 187 N HN 0.280 nan 8.380 nan 0.000 0.537 188 W N 2.025 123.322 121.300 -0.004 0.000 3.438 188 W HA 0.147 4.807 4.660 -0.000 0.000 0.322 188 W C 1.841 178.374 176.519 0.025 0.000 1.261 188 W CA -0.164 57.192 57.345 0.017 0.000 1.788 188 W CB 0.098 29.572 29.460 0.023 0.000 1.065 188 W HN 0.622 nan 8.180 nan 0.000 0.715 189 S N -1.460 114.316 115.700 0.127 0.000 2.561 189 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 189 S C 1.934 176.582 174.600 0.079 0.000 0.977 189 S CA 0.745 59.003 58.200 0.097 0.000 0.926 189 S CB -0.323 62.907 63.200 0.050 0.000 0.769 189 S HN 0.260 nan 8.310 nan 0.000 0.533 190 G N 1.433 110.268 108.800 0.058 0.000 2.598 190 G HA2 0.304 4.264 3.960 -0.000 0.000 0.215 190 G HA3 0.304 4.264 3.960 -0.000 0.000 0.215 190 G C 0.382 175.378 174.900 0.159 0.000 1.131 190 G CA 0.589 45.723 45.100 0.056 0.000 0.785 190 G HN 0.743 nan 8.290 nan 0.000 0.539 191 M N -2.285 117.445 119.600 0.217 0.000 2.721 191 M HA 0.506 4.986 4.480 -0.000 0.000 0.271 191 M C -2.168 174.262 176.300 0.216 0.000 1.259 191 M CA -1.037 54.444 55.300 0.301 0.000 0.835 191 M CB 2.154 35.050 32.600 0.492 0.000 1.689 191 M HN -0.183 nan 8.290 nan 0.000 0.470 192 D N 2.016 122.508 120.400 0.153 0.000 2.479 192 D HA 0.262 4.902 4.640 -0.000 0.000 0.218 192 D C 0.597 176.963 176.300 0.110 0.000 1.131 192 D CA -0.188 53.867 54.000 0.091 0.000 0.916 192 D CB 0.933 41.747 40.800 0.024 0.000 1.022 192 D HN 0.852 nan 8.370 nan 0.000 0.515 193 M N 3.258 122.934 119.600 0.126 0.000 2.144 193 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 193 M C 1.831 178.154 176.300 0.039 0.000 1.067 193 M CA 1.508 56.863 55.300 0.092 0.000 1.095 193 M CB 0.174 32.783 32.600 0.015 0.000 1.365 193 M HN 0.245 nan 8.290 nan 0.000 0.406 194 K N 0.153 120.565 120.400 0.020 0.000 2.026 194 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 194 K C 1.797 178.406 176.600 0.015 0.000 1.048 194 K CA 1.614 57.902 56.287 0.001 0.000 0.929 194 K CB 0.014 32.512 32.500 -0.004 0.000 0.713 194 K HN 0.355 nan 8.250 nan 0.000 0.439 195 K N -0.142 120.273 120.400 0.025 0.000 2.097 195 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 195 K C 2.119 178.762 176.600 0.072 0.000 1.050 195 K CA 1.036 57.341 56.287 0.030 0.000 0.938 195 K CB -0.061 32.436 32.500 -0.005 0.000 0.718 195 K HN 0.180 nan 8.250 nan 0.000 0.442 196 A N 1.606 124.486 122.820 0.099 0.000 1.898 196 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 196 A C 2.100 179.780 177.584 0.160 0.000 1.181 196 A CA 1.184 53.326 52.037 0.175 0.000 0.620 196 A CB -0.545 18.605 19.000 0.251 0.000 0.819 196 A HN 0.156 nan 8.150 nan 0.000 0.442 197 I N -0.513 120.102 120.570 0.075 0.000 2.286 197 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 197 I C 2.837 178.953 176.117 -0.003 0.000 1.115 197 I CA 1.495 62.797 61.300 0.003 0.000 1.392 197 I CB -0.230 37.734 38.000 -0.060 0.000 1.065 197 I HN 0.440 nan 8.210 nan 0.000 0.418 198 S N 0.185 115.901 115.700 0.027 0.000 2.368 198 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 198 S C 2.181 176.813 174.600 0.053 0.000 1.030 198 S CA 1.359 59.572 58.200 0.021 0.000 0.999 198 S CB -0.438 62.782 63.200 0.033 0.000 0.844 198 S HN 0.496 nan 8.310 nan 0.000 0.459 199 Y N 1.774 122.075 120.300 0.002 0.000 2.181 199 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 199 Y C 1.940 177.855 175.900 0.024 0.000 1.146 199 Y CA 1.830 59.941 58.100 0.018 0.000 1.164 199 Y CB -0.375 38.108 38.460 0.039 0.000 0.982 199 Y HN 0.302 nan 8.280 nan 0.000 0.515 200 I N -0.297 120.341 120.570 0.113 0.000 2.226 200 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 200 I C 2.576 178.699 176.117 0.010 0.000 1.100 200 I CA 1.410 62.743 61.300 0.055 0.000 1.374 200 I CB -0.447 37.609 38.000 0.092 0.000 1.057 200 I HN 0.163 nan 8.210 nan 0.000 0.413 201 R N 0.683 121.164 120.500 -0.032 0.000 2.073 201 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 201 R C 2.383 178.684 176.300 0.003 0.000 1.134 201 R CA 1.335 57.439 56.100 0.007 0.000 0.952 201 R CB -0.280 29.973 30.300 -0.080 0.000 0.850 201 R HN 0.338 nan 8.270 nan 0.000 0.433 202 R N 0.375 120.825 120.500 -0.083 0.000 2.293 202 R HA -0.062 4.278 4.340 -0.000 0.000 0.219 202 R C 2.117 178.313 176.300 -0.173 0.000 1.091 202 R CA 1.380 57.409 56.100 -0.117 0.000 1.004 202 R CB -0.078 30.137 30.300 -0.141 0.000 0.865 202 R HN 0.257 nan 8.270 nan 0.000 0.469 203 S N -0.143 115.424 115.700 -0.221 0.000 2.562 203 S HA -0.006 4.464 4.470 -0.000 0.000 0.221 203 S C 0.918 175.421 174.600 -0.162 0.000 0.975 203 S CA -0.234 57.827 58.200 -0.232 0.000 0.918 203 S CB -0.024 63.009 63.200 -0.278 0.000 0.772 203 S HN 0.194 nan 8.310 nan 0.000 0.531 204 M N 3.087 122.621 119.600 -0.109 0.000 2.246 204 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 204 M C 0.338 176.544 176.300 -0.157 0.000 1.406 204 M CA 0.005 55.217 55.300 -0.148 0.000 1.089 204 M CB 0.769 33.319 32.600 -0.083 0.000 1.782 204 M HN 0.315 nan 8.290 nan 0.000 0.457 205 S N 3.478 119.029 115.700 -0.249 0.000 2.681 205 S HA 0.202 4.671 4.470 -0.000 0.000 0.270 205 S C 0.731 175.201 174.600 -0.217 0.000 1.209 205 S CA -0.454 57.597 58.200 -0.248 0.000 0.988 205 S CB 0.510 63.462 63.200 -0.414 0.000 1.006 205 S HN 0.747 nan 8.310 nan 0.000 0.558 206 Y N 0.757 121.019 120.300 -0.063 0.000 2.421 206 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 206 Y C 1.470 177.358 175.900 -0.020 0.000 1.136 206 Y CA 1.318 59.397 58.100 -0.034 0.000 1.255 206 Y CB -0.763 37.687 38.460 -0.016 0.000 0.991 206 Y HN 0.639 nan 8.280 nan 0.000 0.552 207 D N -1.166 118.834 120.400 -0.667 0.000 2.328 207 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 207 D C 0.182 176.386 176.300 -0.160 0.000 1.072 207 D CA 0.439 54.260 54.000 -0.298 0.000 0.850 207 D CB -0.619 39.996 40.800 -0.307 0.000 0.922 207 D HN 0.428 nan 8.370 nan 0.000 0.516 208 N N -1.128 117.405 118.700 -0.277 0.000 2.984 208 N HA -0.097 4.643 4.740 -0.000 0.000 0.227 208 N C 0.696 175.885 175.510 -0.534 0.000 0.903 208 N CA 1.174 54.052 53.050 -0.287 0.000 0.995 208 N CB -1.576 36.844 38.487 -0.110 0.000 1.065 208 N HN 0.492 nan 8.380 nan 0.000 0.585 209 G N -0.112 108.069 108.800 -1.032 0.000 2.543 209 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 209 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 209 G C -0.330 174.067 174.900 -0.838 0.000 1.310 209 G CA -0.342 43.837 45.100 -1.533 0.000 1.025 209 G HN 0.033 nan 8.290 nan 0.000 0.502 210 L N 0.146 120.956 121.223 -0.689 0.000 2.329 210 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 210 L C 0.721 177.417 176.870 -0.290 0.000 1.014 210 L CA -0.646 53.973 54.840 -0.368 0.000 0.814 210 L CB 1.263 43.189 42.059 -0.222 0.000 1.257 210 L HN 0.716 nan 8.230 nan 0.000 0.424 211 A N 1.986 124.680 122.820 -0.210 0.000 2.263 211 A HA 0.526 4.845 4.320 -0.000 0.000 0.318 211 A C 0.724 178.250 177.584 -0.097 0.000 1.111 211 A CA -0.354 51.601 52.037 -0.137 0.000 0.901 211 A CB 0.654 19.580 19.000 -0.123 0.000 1.280 211 A HN 0.695 nan 8.150 nan 0.000 0.503 212 Q N -0.582 119.174 119.800 -0.074 0.000 2.291 212 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 212 Q C 0.744 176.765 176.000 0.034 0.000 0.976 212 Q CA 1.354 57.135 55.803 -0.036 0.000 0.875 212 Q CB -0.069 28.630 28.738 -0.066 0.000 0.927 212 Q HN 0.916 nan 8.270 nan 0.000 0.450 213 G N -1.395 107.375 108.800 -0.049 0.000 2.523 213 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 213 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 213 G C -1.568 173.239 174.900 -0.156 0.000 1.450 213 G CA -0.405 44.626 45.100 -0.116 0.000 0.790 213 G HN 0.130 nan 8.290 nan 0.000 0.496 214 A N -0.745 121.956 122.820 -0.199 0.000 2.567 214 A HA 0.524 4.844 4.320 -0.000 0.000 0.240 214 A C 1.763 179.314 177.584 -0.055 0.000 1.053 214 A CA 1.801 53.761 52.037 -0.128 0.000 0.755 214 A CB -0.355 18.579 19.000 -0.110 0.000 0.978 214 A HN 2.851 nan 8.150 nan 0.000 0.507 215 G N 0.960 109.738 108.800 -0.036 0.000 2.284 215 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.247 215 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.247 215 G C 0.207 175.113 174.900 0.011 0.000 1.012 215 G CA 0.378 45.480 45.100 0.003 0.000 0.618 215 G HN 0.761 nan 8.290 nan 0.000 0.521 216 L N 1.296 122.511 121.223 -0.015 0.000 2.476 216 L HA 0.467 4.807 4.340 -0.000 0.000 0.255 216 L C 1.072 177.933 176.870 -0.016 0.000 1.218 216 L CA -0.494 54.341 54.840 -0.008 0.000 0.819 216 L CB 0.559 42.606 42.059 -0.021 0.000 1.119 216 L HN 0.479 nan 8.230 nan 0.000 0.485 217 E N 0.330 120.532 120.200 0.004 0.000 2.366 217 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 217 E C -0.283 176.299 176.600 -0.029 0.000 1.015 217 E CA -0.419 55.983 56.400 0.004 0.000 0.906 217 E CB 0.689 30.418 29.700 0.048 0.000 0.979 217 E HN 0.634 nan 8.360 nan 0.000 0.443 218 S N 4.467 120.096 115.700 -0.118 0.000 2.568 218 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 218 S C -0.185 174.413 174.600 -0.004 0.000 1.338 218 S CA -0.391 57.666 58.200 -0.237 0.000 1.045 218 S CB 0.837 63.665 63.200 -0.621 0.000 0.873 218 S HN 0.671 nan 8.310 nan 0.000 0.516 219 H N 0.576 119.556 119.070 -0.151 0.000 2.996 219 H HA 0.361 4.917 4.556 -0.000 0.000 0.368 219 H C 1.112 176.524 175.328 0.140 0.000 1.185 219 H CA -0.000 56.082 56.048 0.058 0.000 1.160 219 H CB 1.572 31.326 29.762 -0.013 0.000 1.820 219 H HN 0.726 nan 8.280 nan 0.000 0.547 220 G N 1.796 110.619 108.800 0.038 0.000 2.442 220 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 220 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 220 G C 1.442 176.528 174.900 0.310 0.000 1.141 220 G CA 0.856 46.124 45.100 0.280 0.000 0.763 220 G HN 0.653 nan 8.290 nan 0.000 0.554 221 G N 0.907 109.946 108.800 0.398 0.000 2.404 221 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.215 221 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.215 221 G C 2.217 177.093 174.900 -0.040 0.000 1.174 221 G CA 1.784 46.822 45.100 -0.102 0.000 0.780 221 G HN 0.647 nan 8.290 nan 0.000 0.537 222 S N -0.025 115.707 115.700 0.054 0.000 2.428 222 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 222 S C 2.205 176.799 174.600 -0.010 0.000 1.014 222 S CA 1.767 59.954 58.200 -0.021 0.000 0.957 222 S CB -0.551 62.618 63.200 -0.051 0.000 0.784 222 S HN 0.247 nan 8.310 nan 0.000 0.499 223 T N 2.019 116.579 114.554 0.011 0.000 2.777 223 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 223 T C 1.259 175.975 174.700 0.027 0.000 1.040 223 T CA 1.375 63.457 62.100 -0.030 0.000 1.141 223 T CB -0.529 68.317 68.868 -0.037 0.000 0.868 223 T HN 0.503 nan 8.240 nan 0.000 0.444 224 F N 1.500 121.444 119.950 -0.010 0.000 2.102 224 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 224 F C 2.426 178.175 175.800 -0.084 0.000 1.105 224 F CA 0.724 58.709 58.000 -0.025 0.000 1.239 224 F CB -0.881 38.151 39.000 0.054 0.000 0.991 224 F HN 0.148 nan 8.300 nan 0.000 0.474 225 C N 1.035 120.205 119.300 -0.216 0.000 2.413 225 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 225 C C 3.102 178.003 174.990 -0.148 0.000 1.248 225 C CA 1.324 60.169 59.018 -0.288 0.000 1.742 225 C CB -1.975 25.739 27.740 -0.043 0.000 2.017 225 C HN 0.753 nan 8.230 nan 0.000 0.481 226 G N 0.549 109.309 108.800 -0.068 0.000 2.414 226 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 226 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 226 G C 1.376 176.277 174.900 0.002 0.000 1.188 226 G CA 0.747 45.856 45.100 0.015 0.000 0.783 226 G HN 0.367 nan 8.290 nan 0.000 0.537 227 I N 2.005 122.544 120.570 -0.051 0.000 2.226 227 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 227 I C 3.246 179.304 176.117 -0.098 0.000 1.100 227 I CA 1.225 62.507 61.300 -0.029 0.000 1.374 227 I CB -1.338 36.638 38.000 -0.040 0.000 1.057 227 I HN 0.260 nan 8.210 nan 0.000 0.413 228 A N 0.254 122.894 122.820 -0.301 0.000 1.933 228 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 228 A C 2.601 180.183 177.584 -0.002 0.000 1.175 228 A CA 1.954 53.835 52.037 -0.260 0.000 0.628 228 A CB -0.713 17.845 19.000 -0.737 0.000 0.814 228 A HN 0.402 nan 8.150 nan 0.000 0.444 229 S N -0.083 115.650 115.700 0.055 0.000 2.356 229 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 229 S C 1.834 176.488 174.600 0.089 0.000 1.032 229 S CA 1.521 59.802 58.200 0.135 0.000 1.005 229 S CB -0.464 62.827 63.200 0.150 0.000 0.867 229 S HN 0.522 nan 8.310 nan 0.000 0.449 230 L N 0.555 121.805 121.223 0.045 0.000 2.046 230 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 230 L C 2.559 179.436 176.870 0.011 0.000 1.077 230 L CA 0.859 55.705 54.840 0.010 0.000 0.747 230 L CB -0.719 41.349 42.059 0.015 0.000 0.896 230 L HN 0.420 nan 8.230 nan 0.000 0.432 231 C N -0.573 118.745 119.300 0.030 0.000 2.425 231 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 231 C C 2.640 177.671 174.990 0.069 0.000 1.280 231 C CA 0.150 59.194 59.018 0.042 0.000 1.744 231 C CB -0.687 27.075 27.740 0.036 0.000 1.989 231 C HN 0.394 nan 8.230 nan 0.000 0.491 232 L N 0.165 121.439 121.223 0.086 0.000 2.141 232 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 232 L C 2.285 179.329 176.870 0.290 0.000 1.094 232 L CA 1.776 56.709 54.840 0.155 0.000 0.763 232 L CB -0.665 41.493 42.059 0.166 0.000 0.908 232 L HN 0.360 nan 8.230 nan 0.000 0.437 233 M N -1.594 118.014 119.600 0.013 0.000 2.558 233 M HA 0.202 4.682 4.480 -0.000 0.000 0.255 233 M C 1.192 177.362 176.300 -0.217 0.000 1.113 233 M CA 0.695 55.754 55.300 -0.402 0.000 1.097 233 M CB -0.114 32.203 32.600 -0.472 0.000 1.426 233 M HN 0.313 nan 8.290 nan 0.000 0.488 234 G N 2.111 110.883 108.800 -0.047 0.000 2.272 234 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 234 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 234 G C 0.304 175.171 174.900 -0.055 0.000 1.067 234 G CA 0.274 45.364 45.100 -0.016 0.000 0.902 234 G HN 0.538 nan 8.290 nan 0.000 0.500 235 K N -0.774 119.586 120.400 -0.066 0.000 2.564 235 K HA 0.340 4.660 4.320 -0.000 0.000 0.201 235 K C 2.024 178.589 176.600 -0.057 0.000 1.086 235 K CA -0.494 55.747 56.287 -0.077 0.000 1.062 235 K CB 0.296 32.722 32.500 -0.124 0.000 0.849 235 K HN 0.335 nan 8.250 nan 0.000 0.529 236 L N 1.479 122.696 121.223 -0.010 0.000 1.971 236 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 236 L C 1.841 178.741 176.870 0.051 0.000 1.072 236 L CA 1.821 56.686 54.840 0.041 0.000 0.758 236 L CB 0.016 42.120 42.059 0.075 0.000 0.889 236 L HN 0.326 nan 8.230 nan 0.000 0.433 237 E N -0.383 119.841 120.200 0.040 0.000 2.160 237 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 237 E C 1.873 178.482 176.600 0.014 0.000 0.991 237 E CA 1.441 57.867 56.400 0.042 0.000 0.810 237 E CB -0.177 29.542 29.700 0.031 0.000 0.742 237 E HN 0.619 nan 8.360 nan 0.000 0.466 238 E N 0.772 120.958 120.200 -0.023 0.000 2.216 238 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 238 E C 1.937 178.481 176.600 -0.093 0.000 0.988 238 E CA 0.535 56.906 56.400 -0.049 0.000 0.834 238 E CB 0.394 30.057 29.700 -0.061 0.000 0.772 238 E HN 0.018 nan 8.360 nan 0.000 0.479 239 V N 0.272 120.089 119.914 -0.162 0.000 2.599 239 V HA 0.057 4.177 4.120 -0.000 0.000 0.245 239 V C 0.618 176.466 176.094 -0.410 0.000 1.046 239 V CA 0.843 62.935 62.300 -0.346 0.000 1.065 239 V CB -0.087 31.409 31.823 -0.545 0.000 0.703 239 V HN 0.098 nan 8.190 nan 0.000 0.464 240 F N 0.432 120.374 119.950 -0.014 0.000 2.469 240 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 240 F C 0.851 176.648 175.800 -0.005 0.000 1.103 240 F CA -0.769 57.224 58.000 -0.012 0.000 0.979 240 F CB 1.644 40.636 39.000 -0.014 0.000 1.137 240 F HN -0.030 nan 8.300 nan 0.000 0.463 241 S N 0.868 116.695 115.700 0.211 0.000 2.608 241 S HA 0.066 4.536 4.470 -0.000 0.000 0.261 241 S C 1.101 175.759 174.600 0.098 0.000 1.314 241 S CA -0.429 57.839 58.200 0.113 0.000 0.992 241 S CB 1.214 64.463 63.200 0.082 0.000 0.935 241 S HN 0.882 nan 8.310 nan 0.000 0.564 242 E N 0.787 121.025 120.200 0.065 0.000 2.110 242 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 242 E C 1.907 178.530 176.600 0.038 0.000 0.988 242 E CA 1.319 57.750 56.400 0.050 0.000 0.804 242 E CB -0.181 29.542 29.700 0.039 0.000 0.745 242 E HN 0.765 nan 8.360 nan 0.000 0.458 243 K N 0.390 120.811 120.400 0.035 0.000 2.097 243 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 243 K C 1.991 178.596 176.600 0.009 0.000 1.050 243 K CA 1.575 57.875 56.287 0.022 0.000 0.938 243 K CB 0.086 32.600 32.500 0.022 0.000 0.718 243 K HN 0.146 nan 8.250 nan 0.000 0.442 244 E N 0.465 120.675 120.200 0.018 0.000 2.047 244 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 244 E C 2.018 178.549 176.600 -0.115 0.000 0.987 244 E CA 1.166 57.543 56.400 -0.037 0.000 0.799 244 E CB -0.035 29.692 29.700 0.045 0.000 0.752 244 E HN 0.268 nan 8.360 nan 0.000 0.449 245 L N 0.950 122.144 121.223 -0.048 0.000 2.131 245 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 245 L C 1.942 178.795 176.870 -0.028 0.000 1.092 245 L CA 1.126 55.934 54.840 -0.053 0.000 0.759 245 L CB -0.431 41.646 42.059 0.031 0.000 0.903 245 L HN 0.189 nan 8.230 nan 0.000 0.435 246 N N -0.414 118.282 118.700 -0.006 0.000 2.188 246 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 246 N C 1.909 177.423 175.510 0.006 0.000 1.018 246 N CA 0.749 53.804 53.050 0.009 0.000 0.858 246 N CB 0.020 38.513 38.487 0.011 0.000 0.989 246 N HN 0.281 nan 8.380 nan 0.000 0.426 247 R N 0.668 121.158 120.500 -0.017 0.000 2.075 247 R HA 0.022 4.361 4.340 -0.000 0.000 0.232 247 R C 2.110 178.413 176.300 0.004 0.000 1.126 247 R CA 0.856 56.951 56.100 -0.008 0.000 0.963 247 R CB -0.263 30.017 30.300 -0.033 0.000 0.858 247 R HN 0.255 nan 8.270 nan 0.000 0.435 248 I N 1.186 121.713 120.570 -0.070 0.000 2.226 248 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 248 I C 2.094 178.258 176.117 0.078 0.000 1.100 248 I CA 1.484 62.744 61.300 -0.066 0.000 1.374 248 I CB -0.245 37.620 38.000 -0.224 0.000 1.057 248 I HN 0.133 nan 8.210 nan 0.000 0.413 249 K N 0.357 120.791 120.400 0.057 0.000 2.063 249 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 249 K C 2.248 178.919 176.600 0.118 0.000 1.048 249 K CA 1.439 57.785 56.287 0.098 0.000 0.928 249 K CB -0.241 32.307 32.500 0.080 0.000 0.713 249 K HN 0.070 nan 8.250 nan 0.000 0.442 250 R N 0.551 121.110 120.500 0.098 0.000 2.081 250 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 250 R C 1.837 178.204 176.300 0.111 0.000 1.131 250 R CA 1.634 57.783 56.100 0.082 0.000 0.960 250 R CB -0.777 29.560 30.300 0.063 0.000 0.856 250 R HN 0.402 nan 8.270 nan 0.000 0.436 251 W N -0.250 121.037 121.300 -0.021 0.000 2.358 251 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 251 W C 1.972 178.500 176.519 0.015 0.000 1.208 251 W CA 1.645 58.977 57.345 -0.023 0.000 1.274 251 W CB -0.461 28.962 29.460 -0.062 0.000 1.138 251 W HN 0.152 nan 8.180 nan 0.000 0.515 252 C N -0.268 119.232 119.300 0.333 0.000 2.462 252 C HA -0.176 4.284 4.460 -0.000 0.000 0.278 252 C C 2.656 177.702 174.990 0.094 0.000 1.253 252 C CA 1.133 60.292 59.018 0.236 0.000 1.713 252 C CB -1.504 26.407 27.740 0.285 0.000 2.049 252 C HN 0.435 nan 8.230 nan 0.000 0.477 253 I N 0.561 121.193 120.570 0.103 0.000 2.756 253 I HA -0.152 4.018 4.170 -0.000 0.000 0.262 253 I C 2.012 178.116 176.117 -0.022 0.000 1.225 253 I CA 1.153 62.508 61.300 0.092 0.000 1.472 253 I CB -0.068 37.988 38.000 0.093 0.000 1.094 253 I HN 0.274 nan 8.210 nan 0.000 0.454 254 M N -0.232 119.303 119.600 -0.108 0.000 2.619 254 M HA -0.009 4.471 4.480 -0.000 0.000 0.251 254 M C 1.634 177.785 176.300 -0.248 0.000 1.106 254 M CA 0.811 56.002 55.300 -0.182 0.000 1.086 254 M CB -0.800 31.674 32.600 -0.211 0.000 1.465 254 M HN 0.164 nan 8.290 nan 0.000 0.506 255 R N 0.253 120.616 120.500 -0.229 0.000 2.236 255 R HA 0.050 4.390 4.340 -0.000 0.000 0.208 255 R C 0.870 176.902 176.300 -0.447 0.000 1.036 255 R CA 0.171 56.137 56.100 -0.222 0.000 1.001 255 R CB -0.508 29.786 30.300 -0.010 0.000 0.896 255 R HN 0.533 nan 8.270 nan 0.000 0.464 256 Q N 1.090 120.603 119.800 -0.479 0.000 2.288 256 Q HA 0.004 4.344 4.340 -0.000 0.000 0.258 256 Q C 0.204 175.854 176.000 -0.584 0.000 0.957 256 Q CA 0.011 55.305 55.803 -0.849 0.000 0.919 256 Q CB 0.927 29.141 28.738 -0.873 0.000 1.185 256 Q HN -0.034 nan 8.270 nan 0.000 0.408 257 Q N 2.638 122.089 119.800 -0.581 0.000 2.511 257 Q HA 0.103 4.443 4.340 -0.000 0.000 0.236 257 Q C 0.245 176.065 176.000 -0.300 0.000 0.893 257 Q CA 1.422 56.983 55.803 -0.404 0.000 0.947 257 Q CB 0.596 29.089 28.738 -0.408 0.000 1.110 257 Q HN 0.877 nan 8.270 nan 0.000 0.591 258 N N -1.167 117.336 118.700 -0.328 0.000 2.529 258 N HA 0.056 4.796 4.740 -0.000 0.000 0.328 258 N C 0.788 176.169 175.510 -0.214 0.000 0.606 258 N CA 0.448 53.383 53.050 -0.191 0.000 1.182 258 N CB -0.219 38.213 38.487 -0.091 0.000 1.946 258 N HN 0.088 nan 8.380 nan 0.000 1.584 259 G N -1.027 107.583 108.800 -0.317 0.000 2.641 259 G HA2 0.567 4.527 3.960 -0.000 0.000 0.239 259 G HA3 0.567 4.527 3.960 -0.000 0.000 0.239 259 G C -1.436 173.253 174.900 -0.351 0.000 1.402 259 G CA -0.336 44.625 45.100 -0.230 0.000 1.046 259 G HN 0.128 nan 8.290 nan 0.000 0.565 260 Y N -0.596 119.634 120.300 -0.117 0.000 2.485 260 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 260 Y C 0.655 176.550 175.900 -0.008 0.000 0.998 260 Y CA -0.831 57.225 58.100 -0.073 0.000 1.059 260 Y CB 1.781 40.285 38.460 0.074 0.000 1.234 260 Y HN 0.710 nan 8.280 nan 0.000 0.461 261 H N -1.491 117.560 119.070 -0.032 0.000 2.676 261 H HA 0.625 5.181 4.556 -0.000 0.000 0.352 261 H C 0.382 175.394 175.328 -0.526 0.000 1.193 261 H CA -0.919 55.001 56.048 -0.214 0.000 1.243 261 H CB 2.017 31.660 29.762 -0.198 0.000 1.751 261 H HN 0.817 nan 8.280 nan 0.000 0.567 262 G N 0.163 108.439 108.800 -0.873 0.000 2.744 262 G HA2 0.131 4.091 3.960 -0.000 0.000 0.211 262 G HA3 0.131 4.091 3.960 -0.000 0.000 0.211 262 G C 0.378 174.859 174.900 -0.698 0.000 1.146 262 G CA -0.235 44.140 45.100 -1.209 0.000 0.787 262 G HN 0.543 nan 8.290 nan 0.000 0.534 263 R N -0.697 119.388 120.500 -0.692 0.000 2.680 263 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 263 R C -3.138 172.643 176.300 -0.864 0.000 1.026 263 R CA -1.849 53.946 56.100 -0.509 0.000 0.889 263 R CB 1.889 32.044 30.300 -0.242 0.000 1.241 263 R HN -0.148 nan 8.270 nan 0.000 0.463 264 P HA -0.052 nan 4.420 nan 0.000 0.264 264 P C -0.523 176.606 177.300 -0.285 0.000 1.183 264 P CA 0.421 63.291 63.100 -0.384 0.000 0.763 264 P CB 0.334 31.944 31.700 -0.151 0.000 0.807 265 N N -0.664 117.949 118.700 -0.147 0.000 2.782 265 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 265 N C -0.340 175.126 175.510 -0.073 0.000 1.101 265 N CA 1.273 54.286 53.050 -0.061 0.000 0.764 265 N CB -0.756 37.706 38.487 -0.042 0.000 1.122 265 N HN 0.488 nan 8.380 nan 0.000 0.561 266 K N 0.615 120.926 120.400 -0.148 0.000 2.208 266 K HA 0.482 4.802 4.320 -0.000 0.000 0.247 266 K C -2.191 174.448 176.600 0.065 0.000 0.953 266 K CA -1.443 54.800 56.287 -0.073 0.000 0.837 266 K CB 1.747 34.144 32.500 -0.171 0.000 1.131 266 K HN -0.080 nan 8.250 nan 0.000 0.431 267 P HA 0.012 nan 4.420 nan 0.000 0.271 267 P C 0.159 177.562 177.300 0.173 0.000 1.218 267 P CA -0.444 62.703 63.100 0.078 0.000 0.780 267 P CB 0.491 32.189 31.700 -0.005 0.000 0.901 268 V N -0.896 119.056 119.914 0.062 0.000 3.139 268 V HA 0.339 4.458 4.120 -0.000 0.000 0.307 268 V C 0.082 176.364 176.094 0.314 0.000 1.095 268 V CA 0.066 62.385 62.300 0.031 0.000 1.160 268 V CB 0.403 31.994 31.823 -0.388 0.000 1.003 268 V HN 0.613 nan 8.190 nan 0.000 0.489 269 D N 1.571 122.199 120.400 0.380 0.000 2.970 269 D HA 0.306 4.946 4.640 -0.000 0.000 0.230 269 D C 0.805 177.423 176.300 0.529 0.000 1.276 269 D CA -0.036 54.282 54.000 0.530 0.000 0.910 269 D CB 2.260 43.422 40.800 0.603 0.000 1.590 269 D HN 0.654 nan 8.370 nan 0.000 0.551 270 T N 1.898 116.788 114.554 0.561 0.000 2.649 270 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 270 T C 2.016 176.867 174.700 0.250 0.000 1.036 270 T CA 2.337 64.711 62.100 0.457 0.000 1.157 270 T CB -0.607 68.463 68.868 0.337 0.000 0.861 270 T HN 0.784 nan 8.240 nan 0.000 0.445 271 C N 0.238 119.665 119.300 0.212 0.000 2.409 271 C HA -0.041 4.419 4.460 -0.000 0.000 0.284 271 C C 2.186 176.945 174.990 -0.384 0.000 1.354 271 C CA -0.228 58.678 59.018 -0.188 0.000 1.787 271 C CB -2.131 25.402 27.740 -0.344 0.000 1.900 271 C HN 0.506 nan 8.230 nan 0.000 0.520 272 Y N 1.773 122.177 120.300 0.174 0.000 2.571 272 Y HA 0.018 4.568 4.550 -0.000 0.000 0.294 272 Y C 2.814 178.680 175.900 -0.057 0.000 1.141 272 Y CA 1.308 59.513 58.100 0.175 0.000 1.308 272 Y CB -0.524 38.083 38.460 0.245 0.000 1.002 272 Y HN 0.331 nan 8.280 nan 0.000 0.551 273 S N -0.445 115.270 115.700 0.026 0.000 2.442 273 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 273 S C 1.644 176.052 174.600 -0.319 0.000 1.007 273 S CA 1.097 59.220 58.200 -0.128 0.000 0.965 273 S CB -0.342 62.881 63.200 0.038 0.000 0.773 273 S HN 0.549 nan 8.310 nan 0.000 0.504 274 F N 0.144 119.812 119.950 -0.469 0.000 2.315 274 F HA 0.192 4.719 4.527 -0.000 0.000 0.284 274 F C 1.583 177.032 175.800 -0.585 0.000 1.049 274 F CA 0.147 57.791 58.000 -0.593 0.000 1.323 274 F CB -0.700 37.883 39.000 -0.695 0.000 1.113 274 F HN 0.165 nan 8.300 nan 0.000 0.544 275 W N 0.455 121.363 121.300 -0.652 0.000 2.302 275 W HA -0.252 4.408 4.660 -0.000 0.000 0.320 275 W C 2.344 178.640 176.519 -0.371 0.000 1.241 275 W CA 1.649 58.599 57.345 -0.659 0.000 1.264 275 W CB -0.987 28.246 29.460 -0.378 0.000 1.154 275 W HN -0.149 nan 8.180 nan 0.000 0.483 276 V N 0.209 120.127 119.914 0.007 0.000 2.379 276 V HA -0.080 4.040 4.120 -0.000 0.000 0.243 276 V C 2.393 178.336 176.094 -0.252 0.000 1.035 276 V CA 1.920 64.207 62.300 -0.021 0.000 1.035 276 V CB -1.553 30.294 31.823 0.041 0.000 0.673 276 V HN 0.377 nan 8.190 nan 0.000 0.457 277 G N 0.092 108.559 108.800 -0.555 0.000 2.469 277 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 277 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 277 G C 1.723 176.217 174.900 -0.678 0.000 1.150 277 G CA 1.208 45.919 45.100 -0.648 0.000 0.763 277 G HN 0.602 nan 8.290 nan 0.000 0.561 278 A N -0.055 122.340 122.820 -0.708 0.000 1.969 278 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 278 A C 2.516 179.984 177.584 -0.194 0.000 1.169 278 A CA 2.282 53.976 52.037 -0.573 0.000 0.635 278 A CB -0.697 17.695 19.000 -1.013 0.000 0.810 278 A HN 0.295 nan 8.150 nan 0.000 0.445 279 T N 0.493 115.009 114.554 -0.064 0.000 2.777 279 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 279 T C 1.788 176.509 174.700 0.034 0.000 1.040 279 T CA 1.406 63.535 62.100 0.048 0.000 1.141 279 T CB -0.357 68.586 68.868 0.126 0.000 0.868 279 T HN 0.368 nan 8.240 nan 0.000 0.444 280 L N 0.483 121.731 121.223 0.042 0.000 2.083 280 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 280 L C 2.610 179.557 176.870 0.128 0.000 1.083 280 L CA 1.132 56.057 54.840 0.142 0.000 0.752 280 L CB -0.365 41.871 42.059 0.296 0.000 0.899 280 L HN 0.147 nan 8.230 nan 0.000 0.433 281 K N 0.613 121.015 120.400 0.004 0.000 2.057 281 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 281 K C 1.973 178.573 176.600 0.000 0.000 1.050 281 K CA 1.329 57.608 56.287 -0.014 0.000 0.935 281 K CB -0.205 32.177 32.500 -0.196 0.000 0.715 281 K HN 0.157 nan 8.250 nan 0.000 0.439 282 L N 0.209 121.424 121.223 -0.013 0.000 2.141 282 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 282 L C 1.677 178.566 176.870 0.032 0.000 1.094 282 L CA 0.784 55.624 54.840 0.001 0.000 0.763 282 L CB -0.201 41.856 42.059 -0.004 0.000 0.908 282 L HN 0.171 nan 8.230 nan 0.000 0.437 283 L N -0.520 120.735 121.223 0.053 0.000 2.612 283 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 283 L C 0.553 177.476 176.870 0.088 0.000 1.140 283 L CA 0.062 54.945 54.840 0.072 0.000 0.896 283 L CB -0.227 41.881 42.059 0.082 0.000 1.065 283 L HN 0.198 nan 8.230 nan 0.000 0.447 284 K N 0.705 121.153 120.400 0.080 0.000 3.071 284 K HA -0.200 4.120 4.320 -0.000 0.000 0.265 284 K C 0.601 177.254 176.600 0.088 0.000 1.060 284 K CA 0.974 57.306 56.287 0.074 0.000 0.767 284 K CB -1.552 30.985 32.500 0.063 0.000 1.241 284 K HN 0.608 nan 8.250 nan 0.000 0.486 285 I N -4.727 115.924 120.570 0.134 0.000 4.160 285 I HA 0.164 4.333 4.170 -0.000 0.000 0.325 285 I C 1.235 177.443 176.117 0.152 0.000 1.455 285 I CA -0.669 60.735 61.300 0.174 0.000 1.142 285 I CB 0.076 38.269 38.000 0.323 0.000 1.262 285 I HN -0.007 nan 8.210 nan 0.000 0.483 286 F N 3.481 123.447 119.950 0.026 0.000 2.216 286 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 286 F C 2.560 178.444 175.800 0.139 0.000 1.085 286 F CA 2.391 60.442 58.000 0.086 0.000 1.326 286 F CB -0.082 38.943 39.000 0.043 0.000 1.027 286 F HN 0.378 nan 8.300 nan 0.000 0.497 287 Q N -1.309 118.430 119.800 -0.102 0.000 2.368 287 Q HA -0.250 4.090 4.340 -0.000 0.000 0.210 287 Q C 1.105 176.832 176.000 -0.454 0.000 0.982 287 Q CA 1.923 57.530 55.803 -0.326 0.000 0.884 287 Q CB -1.056 27.394 28.738 -0.481 0.000 0.933 287 Q HN 0.621 nan 8.270 nan 0.000 0.460 288 Y N 2.008 122.254 120.300 -0.090 0.000 2.457 288 Y HA 0.130 4.680 4.550 -0.000 0.000 0.263 288 Y C 1.189 177.026 175.900 -0.105 0.000 1.164 288 Y CA -0.120 57.921 58.100 -0.099 0.000 1.274 288 Y CB 0.528 38.962 38.460 -0.043 0.000 1.097 288 Y HN 0.180 nan 8.280 nan 0.000 0.523 289 T N -1.867 112.669 114.554 -0.031 0.000 2.824 289 T HA 0.078 4.428 4.350 -0.000 0.000 0.277 289 T C 0.069 174.766 174.700 -0.006 0.000 0.975 289 T CA -0.950 61.141 62.100 -0.015 0.000 0.966 289 T CB 1.161 69.997 68.868 -0.053 0.000 1.054 289 T HN 0.088 nan 8.240 nan 0.000 0.533 290 N N 0.520 119.239 118.700 0.031 0.000 2.437 290 N HA 0.166 4.906 4.740 -0.000 0.000 0.243 290 N C 0.402 176.033 175.510 0.202 0.000 1.041 290 N CA -0.511 52.570 53.050 0.051 0.000 0.940 290 N CB -0.097 38.387 38.487 -0.004 0.000 1.133 290 N HN 0.710 nan 8.380 nan 0.000 0.506 291 F N 1.471 121.364 119.950 -0.095 0.000 2.102 291 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 291 F C 2.001 177.805 175.800 0.007 0.000 1.105 291 F CA 0.440 58.411 58.000 -0.047 0.000 1.239 291 F CB 0.351 39.321 39.000 -0.051 0.000 0.991 291 F HN 0.428 nan 8.300 nan 0.000 0.474 292 E N 0.940 121.263 120.200 0.205 0.000 2.058 292 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 292 E C 1.905 178.565 176.600 0.099 0.000 0.997 292 E CA 1.276 57.751 56.400 0.124 0.000 0.801 292 E CB -0.492 29.257 29.700 0.081 0.000 0.746 292 E HN 0.430 nan 8.360 nan 0.000 0.450 293 K N 0.588 121.036 120.400 0.080 0.000 2.148 293 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 293 K C 2.007 178.670 176.600 0.105 0.000 1.050 293 K CA 1.066 57.394 56.287 0.067 0.000 0.942 293 K CB -0.097 32.411 32.500 0.014 0.000 0.724 293 K HN -0.022 nan 8.250 nan 0.000 0.446 294 N N 1.564 120.334 118.700 0.116 0.000 2.106 294 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 294 N C 1.722 177.338 175.510 0.177 0.000 1.029 294 N CA 1.341 54.498 53.050 0.179 0.000 0.848 294 N CB -0.008 38.624 38.487 0.242 0.000 1.007 294 N HN 0.035 nan 8.380 nan 0.000 0.423 295 R N 0.017 120.585 120.500 0.113 0.000 2.091 295 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 295 R C 1.444 177.802 176.300 0.095 0.000 1.136 295 R CA 1.618 57.762 56.100 0.074 0.000 0.959 295 R CB -0.217 30.116 30.300 0.055 0.000 0.856 295 R HN 0.273 nan 8.270 nan 0.000 0.437 296 N N -0.269 118.495 118.700 0.108 0.000 2.166 296 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 296 N C 1.381 176.951 175.510 0.099 0.000 1.019 296 N CA 1.272 54.380 53.050 0.097 0.000 0.856 296 N CB -0.520 38.021 38.487 0.090 0.000 0.993 296 N HN 0.324 nan 8.380 nan 0.000 0.426 297 Y N 1.516 121.861 120.300 0.074 0.000 2.133 297 Y HA -0.041 4.509 4.550 -0.000 0.000 0.287 297 Y C 2.131 178.106 175.900 0.125 0.000 1.134 297 Y CA 1.281 59.435 58.100 0.090 0.000 1.133 297 Y CB -0.452 38.058 38.460 0.083 0.000 0.987 297 Y HN -0.042 nan 8.280 nan 0.000 0.502 298 I N 0.008 120.602 120.570 0.041 0.000 2.151 298 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 298 I C 2.354 178.520 176.117 0.082 0.000 1.080 298 I CA 1.696 62.992 61.300 -0.007 0.000 1.339 298 I CB -0.609 37.372 38.000 -0.031 0.000 1.039 298 I HN 0.272 nan 8.210 nan 0.000 0.409 299 L N 0.528 121.827 121.223 0.128 0.000 2.191 299 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 299 L C 2.677 179.597 176.870 0.083 0.000 1.103 299 L CA 1.484 56.454 54.840 0.217 0.000 0.769 299 L CB -0.661 41.500 42.059 0.171 0.000 0.908 299 L HN 0.403 nan 8.230 nan 0.000 0.438 300 S N -1.490 114.184 115.700 -0.044 0.000 2.507 300 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 300 S C 1.650 176.190 174.600 -0.100 0.000 0.988 300 S CA 1.054 59.202 58.200 -0.087 0.000 0.944 300 S CB -0.597 62.525 63.200 -0.130 0.000 0.762 300 S HN 0.559 nan 8.310 nan 0.000 0.526 301 T N -1.803 112.703 114.554 -0.081 0.000 3.092 301 T HA 0.260 4.610 4.350 -0.000 0.000 0.258 301 T C 0.277 174.986 174.700 0.015 0.000 1.031 301 T CA -0.535 61.558 62.100 -0.011 0.000 0.925 301 T CB -0.205 68.669 68.868 0.009 0.000 1.036 301 T HN 0.472 nan 8.240 nan 0.000 0.544 302 Q N 1.761 121.521 119.800 -0.067 0.000 2.304 302 Q HA 0.110 4.450 4.340 -0.000 0.000 0.260 302 Q C -0.850 174.984 176.000 -0.277 0.000 0.965 302 Q CA -0.364 55.187 55.803 -0.420 0.000 0.898 302 Q CB 0.590 29.112 28.738 -0.359 0.000 1.196 302 Q HN 0.285 nan 8.270 nan 0.000 0.402 303 D N 4.030 124.236 120.400 -0.323 0.000 2.411 303 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 303 D C 0.347 176.511 176.300 -0.226 0.000 1.156 303 D CA -0.036 53.846 54.000 -0.196 0.000 0.874 303 D CB 0.615 41.326 40.800 -0.148 0.000 1.034 303 D HN 0.613 nan 8.370 nan 0.000 0.502 304 R N 2.655 123.050 120.500 -0.176 0.000 2.285 304 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 304 R C 1.590 177.795 176.300 -0.160 0.000 1.068 304 R CA 0.161 56.152 56.100 -0.183 0.000 1.004 304 R CB 0.409 30.633 30.300 -0.127 0.000 0.873 304 R HN 0.451 nan 8.270 nan 0.000 0.467 305 L N 0.430 121.580 121.223 -0.121 0.000 2.185 305 L HA 0.005 4.345 4.340 -0.000 0.000 0.198 305 L C 2.047 178.862 176.870 -0.092 0.000 1.079 305 L CA 1.429 56.214 54.840 -0.092 0.000 0.780 305 L CB -0.398 41.627 42.059 -0.058 0.000 0.955 305 L HN 0.092 nan 8.230 nan 0.000 0.462 306 V N -1.130 118.742 119.914 -0.070 0.000 3.471 306 V HA 0.453 4.573 4.120 -0.000 0.000 0.258 306 V C 0.866 176.969 176.094 0.015 0.000 1.192 306 V CA 0.700 62.993 62.300 -0.013 0.000 1.116 306 V CB -0.195 31.655 31.823 0.044 0.000 0.792 306 V HN 0.644 nan 8.190 nan 0.000 0.459 307 G N -0.831 107.879 108.800 -0.150 0.000 2.655 307 G HA2 0.410 4.370 3.960 -0.000 0.000 0.680 307 G HA3 0.410 4.370 3.960 -0.000 0.000 0.680 307 G C 0.533 175.111 174.900 -0.536 0.000 1.302 307 G CA -0.289 44.627 45.100 -0.308 0.000 0.872 307 G HN 2.422 nan 8.290 nan 0.000 0.540 308 G N -1.996 106.431 108.800 -0.621 0.000 2.828 308 G HA2 0.366 4.325 3.960 -0.000 0.000 0.463 308 G HA3 0.366 4.325 3.960 -0.000 0.000 0.463 308 G C -0.418 174.020 174.900 -0.770 0.000 1.394 308 G CA 0.304 44.705 45.100 -1.164 0.000 0.862 308 G HN 1.810 nan 8.290 nan 0.000 0.540 309 F N -0.013 119.694 119.950 -0.404 0.000 2.593 309 F HA 0.841 5.368 4.527 -0.000 0.000 0.320 309 F C 0.838 176.586 175.800 -0.087 0.000 1.060 309 F CA 0.048 57.942 58.000 -0.176 0.000 0.940 309 F CB 2.104 41.026 39.000 -0.131 0.000 1.268 309 F HN 1.005 nan 8.300 nan 0.000 0.475 310 A N 1.019 123.908 122.820 0.114 0.000 2.344 310 A HA 0.544 4.864 4.320 -0.000 0.000 0.307 310 A C 0.767 178.241 177.584 -0.184 0.000 1.151 310 A CA -0.582 51.432 52.037 -0.037 0.000 0.842 310 A CB 1.366 20.358 19.000 -0.012 0.000 1.350 310 A HN 0.893 nan 8.150 nan 0.000 0.459 311 K N -0.967 119.072 120.400 -0.602 0.000 2.103 311 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 311 K C -0.447 176.113 176.600 -0.067 0.000 1.052 311 K CA 0.671 56.595 56.287 -0.605 0.000 0.945 311 K CB 0.036 31.926 32.500 -1.017 0.000 0.722 311 K HN 0.564 nan 8.250 nan 0.000 0.443 312 W N 1.587 122.910 121.300 0.039 0.000 2.882 312 W HA 0.411 5.071 4.660 -0.000 0.000 0.345 312 W C -2.616 173.919 176.519 0.026 0.000 1.125 312 W CA -3.146 54.269 57.345 0.116 0.000 1.167 312 W CB 0.322 29.844 29.460 0.103 0.000 1.431 312 W HN -0.191 nan 8.180 nan 0.000 0.543 313 P HA -0.017 nan 4.420 nan 0.000 0.271 313 P C -0.280 177.089 177.300 0.114 0.000 1.218 313 P CA 0.470 63.628 63.100 0.097 0.000 0.780 313 P CB 0.691 32.418 31.700 0.046 0.000 0.901 314 D N -1.689 118.751 120.400 0.067 0.000 2.746 314 D HA -0.138 4.502 4.640 -0.000 0.000 0.241 314 D C -0.214 176.129 176.300 0.072 0.000 1.140 314 D CA 1.225 55.261 54.000 0.060 0.000 0.707 314 D CB -1.682 39.145 40.800 0.046 0.000 1.034 314 D HN 0.383 nan 8.370 nan 0.000 0.423 315 S N -1.151 114.595 115.700 0.077 0.000 2.556 315 S HA 0.395 4.865 4.470 -0.000 0.000 0.271 315 S C -0.738 173.916 174.600 0.090 0.000 1.135 315 S CA -0.710 57.516 58.200 0.044 0.000 0.858 315 S CB 1.189 64.455 63.200 0.110 0.000 1.114 315 S HN 0.255 nan 8.310 nan 0.000 0.468 316 H N 2.782 121.883 119.070 0.052 0.000 2.764 316 H HA 0.287 4.843 4.556 -0.000 0.000 0.341 316 H C -1.890 173.472 175.328 0.057 0.000 1.072 316 H CA -1.365 54.720 56.048 0.060 0.000 1.444 316 H CB 0.602 30.417 29.762 0.088 0.000 1.458 316 H HN 0.429 nan 8.280 nan 0.000 0.572 317 P HA 0.070 nan 4.420 nan 0.000 0.276 317 P C -1.043 176.406 177.300 0.249 0.000 1.244 317 P CA -0.384 62.784 63.100 0.114 0.000 0.801 317 P CB 1.446 33.113 31.700 -0.055 0.000 1.006 318 D N -1.532 119.029 120.400 0.268 0.000 2.596 318 D HA 0.454 5.094 4.640 -0.000 0.000 0.262 318 D C 0.787 177.315 176.300 0.380 0.000 1.210 318 D CA -0.974 53.257 54.000 0.385 0.000 0.873 318 D CB 0.342 41.356 40.800 0.357 0.000 1.408 318 D HN 0.168 nan 8.370 nan 0.000 0.441 319 A N 0.209 123.277 122.820 0.414 0.000 1.940 319 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 319 A C 1.976 179.573 177.584 0.021 0.000 1.176 319 A CA 1.522 53.809 52.037 0.417 0.000 0.631 319 A CB -0.971 18.296 19.000 0.445 0.000 0.814 319 A HN 0.633 nan 8.150 nan 0.000 0.446 320 L N -1.401 119.714 121.223 -0.179 0.000 1.994 320 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 320 L C 2.468 179.073 176.870 -0.441 0.000 1.071 320 L CA 2.237 56.635 54.840 -0.735 0.000 0.745 320 L CB -0.380 41.494 42.059 -0.307 0.000 0.892 320 L HN 0.551 nan 8.230 nan 0.000 0.431 321 H N -0.717 118.331 119.070 -0.037 0.000 2.462 321 H HA 0.029 4.584 4.556 -0.000 0.000 0.292 321 H C 2.163 177.473 175.328 -0.030 0.000 1.049 321 H CA 1.025 57.075 56.048 0.004 0.000 1.334 321 H CB -0.114 29.679 29.762 0.052 0.000 1.404 321 H HN 0.518 nan 8.280 nan 0.000 0.544 322 A N 0.373 123.239 122.820 0.076 0.000 1.873 322 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 322 A C 2.074 179.705 177.584 0.079 0.000 1.186 322 A CA 1.556 53.638 52.037 0.075 0.000 0.616 322 A CB -0.907 17.978 19.000 -0.191 0.000 0.823 322 A HN 0.525 nan 8.150 nan 0.000 0.442 323 Y N -0.580 119.639 120.300 -0.134 0.000 2.133 323 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 323 Y C 1.933 177.459 175.900 -0.623 0.000 1.134 323 Y CA 1.731 59.589 58.100 -0.403 0.000 1.133 323 Y CB -0.572 37.419 38.460 -0.782 0.000 0.987 323 Y HN 0.280 nan 8.280 nan 0.000 0.502 324 F N -0.305 119.274 119.950 -0.619 0.000 2.293 324 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 324 F C 2.524 177.958 175.800 -0.611 0.000 1.086 324 F CA 0.792 58.329 58.000 -0.771 0.000 1.375 324 F CB -0.624 37.949 39.000 -0.711 0.000 1.045 324 F HN 0.155 nan 8.300 nan 0.000 0.516 325 G N 0.334 108.882 108.800 -0.419 0.000 2.402 325 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 325 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 325 G C 1.687 176.128 174.900 -0.765 0.000 1.162 325 G CA 0.624 45.324 45.100 -0.666 0.000 0.777 325 G HN 0.324 nan 8.290 nan 0.000 0.539 326 I N 0.350 120.515 120.570 -0.676 0.000 2.252 326 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 326 I C 2.666 178.492 176.117 -0.486 0.000 1.102 326 I CA 0.563 61.564 61.300 -0.498 0.000 1.385 326 I CB -0.138 37.726 38.000 -0.226 0.000 1.064 326 I HN 0.185 nan 8.210 nan 0.000 0.414 327 C N 0.685 119.617 119.300 -0.613 0.000 2.435 327 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 327 C C 2.904 177.728 174.990 -0.277 0.000 1.321 327 C CA 0.884 59.593 59.018 -0.515 0.000 1.752 327 C CB -1.706 25.524 27.740 -0.850 0.000 1.959 327 C HN 0.663 nan 8.230 nan 0.000 0.500 328 G N 0.347 108.977 108.800 -0.283 0.000 2.402 328 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 328 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 328 G C 1.405 176.151 174.900 -0.257 0.000 1.162 328 G CA 0.563 45.525 45.100 -0.230 0.000 0.777 328 G HN 0.346 nan 8.290 nan 0.000 0.539 329 L N 1.252 122.285 121.223 -0.317 0.000 2.083 329 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 329 L C 3.065 179.770 176.870 -0.275 0.000 1.083 329 L CA 1.832 56.484 54.840 -0.313 0.000 0.752 329 L CB -0.961 40.830 42.059 -0.446 0.000 0.899 329 L HN 0.338 nan 8.230 nan 0.000 0.433 330 S N -0.819 114.718 115.700 -0.272 0.000 2.370 330 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 330 S C 2.044 176.541 174.600 -0.171 0.000 1.033 330 S CA 0.865 58.943 58.200 -0.203 0.000 1.011 330 S CB -0.185 62.899 63.200 -0.193 0.000 0.852 330 S HN 0.247 nan 8.310 nan 0.000 0.457 331 L N 1.199 122.285 121.223 -0.228 0.000 2.129 331 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 331 L C 2.103 178.886 176.870 -0.146 0.000 1.087 331 L CA 1.772 56.432 54.840 -0.300 0.000 0.757 331 L CB -0.918 40.744 42.059 -0.661 0.000 0.896 331 L HN 0.498 nan 8.230 nan 0.000 0.434 332 M N -1.345 118.147 119.600 -0.180 0.000 2.453 332 M HA 0.094 4.574 4.480 -0.000 0.000 0.239 332 M C -0.174 176.115 176.300 -0.019 0.000 1.151 332 M CA 0.017 55.183 55.300 -0.224 0.000 0.989 332 M CB 0.094 32.360 32.600 -0.556 0.000 1.548 332 M HN 0.088 nan 8.290 nan 0.000 0.479 333 E N 1.381 121.559 120.200 -0.036 0.000 2.246 333 E HA -0.194 4.156 4.350 -0.000 0.000 0.211 333 E C -0.089 176.491 176.600 -0.034 0.000 1.278 333 E CA 0.216 56.606 56.400 -0.017 0.000 0.694 333 E CB -1.143 28.582 29.700 0.041 0.000 1.166 333 E HN 0.451 nan 8.360 nan 0.000 0.370 334 E N 1.003 121.141 120.200 -0.103 0.000 2.452 334 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 334 E C -0.250 176.302 176.600 -0.080 0.000 0.987 334 E CA 0.238 56.556 56.400 -0.137 0.000 0.926 334 E CB 0.811 30.323 29.700 -0.313 0.000 0.934 334 E HN 0.188 nan 8.360 nan 0.000 0.452 335 S N 3.510 119.193 115.700 -0.029 0.000 2.506 335 S HA 0.376 4.846 4.470 -0.000 0.000 0.291 335 S C 0.886 175.518 174.600 0.053 0.000 1.230 335 S CA 0.740 58.953 58.200 0.022 0.000 1.107 335 S CB -0.656 62.573 63.200 0.048 0.000 0.942 335 S HN 0.978 nan 8.310 nan 0.000 0.502 336 G N 4.130 112.963 108.800 0.056 0.000 2.184 336 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 336 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 336 G C -0.058 174.902 174.900 0.099 0.000 0.995 336 G CA -0.031 45.133 45.100 0.106 0.000 0.651 336 G HN 0.717 nan 8.290 nan 0.000 0.511 337 I N 0.960 121.540 120.570 0.016 0.000 2.465 337 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 337 I C 0.987 177.089 176.117 -0.025 0.000 1.014 337 I CA -1.169 60.122 61.300 -0.014 0.000 1.093 337 I CB 1.791 39.714 38.000 -0.130 0.000 1.267 337 I HN 0.089 nan 8.210 nan 0.000 0.431 338 C N 3.882 123.174 119.300 -0.012 0.000 2.745 338 C HA 0.055 4.515 4.460 -0.000 0.000 0.387 338 C C 0.891 175.864 174.990 -0.029 0.000 1.312 338 C CA -0.313 58.700 59.018 -0.010 0.000 2.204 338 C CB -0.087 27.653 27.740 -0.001 0.000 2.686 338 C HN 0.678 nan 8.230 nan 0.000 0.705 339 K N 1.265 121.658 120.400 -0.011 0.000 2.276 339 K HA 0.396 4.716 4.320 -0.000 0.000 0.285 339 K C -0.337 176.266 176.600 0.005 0.000 1.062 339 K CA -0.242 56.036 56.287 -0.015 0.000 0.918 339 K CB 0.711 33.212 32.500 0.001 0.000 1.055 339 K HN 0.564 nan 8.250 nan 0.000 0.477 340 V N 4.869 124.777 119.914 -0.010 0.000 2.924 340 V HA 0.006 4.126 4.120 -0.000 0.000 0.305 340 V C -0.155 176.009 176.094 0.117 0.000 1.073 340 V CA -0.303 62.025 62.300 0.048 0.000 1.098 340 V CB 0.945 32.777 31.823 0.015 0.000 1.000 340 V HN 0.805 nan 8.190 nan 0.000 0.484 341 H N 8.364 127.498 119.070 0.106 0.000 2.782 341 H HA 0.331 4.887 4.556 -0.000 0.000 0.285 341 H C -1.746 173.708 175.328 0.210 0.000 1.093 341 H CA -1.891 54.232 56.048 0.125 0.000 1.410 341 H CB 1.724 31.558 29.762 0.121 0.000 1.439 341 H HN 0.537 nan 8.280 nan 0.000 0.469 342 P HA -0.153 nan 4.420 nan 0.000 0.218 342 P C 0.883 178.419 177.300 0.393 0.000 1.146 342 P CA 1.533 64.744 63.100 0.185 0.000 0.813 342 P CB 0.378 32.057 31.700 -0.036 0.000 0.778 343 A N -0.828 122.229 122.820 0.394 0.000 1.942 343 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 343 A C 2.060 179.973 177.584 0.547 0.000 1.214 343 A CA 0.436 52.718 52.037 0.409 0.000 0.686 343 A CB -1.210 17.939 19.000 0.249 0.000 0.871 343 A HN 0.121 nan 8.150 nan 0.000 0.460 344 L N -0.292 121.260 121.223 0.550 0.000 2.395 344 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 344 L C 0.608 177.743 176.870 0.441 0.000 1.130 344 L CA 1.199 56.175 54.840 0.227 0.000 0.826 344 L CB -0.967 40.894 42.059 -0.331 0.000 0.941 344 L HN 0.591 nan 8.230 nan 0.000 0.451 345 N N -0.478 118.578 118.700 0.593 0.000 2.756 345 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 345 N C -0.795 174.988 175.510 0.455 0.000 1.062 345 N CA 0.950 54.342 53.050 0.569 0.000 0.696 345 N CB -1.165 37.770 38.487 0.746 0.000 0.946 345 N HN 0.270 nan 8.380 nan 0.000 0.548 346 V N -3.306 116.801 119.914 0.321 0.000 3.216 346 V HA 0.807 4.927 4.120 -0.000 0.000 0.302 346 V C 0.493 176.681 176.094 0.157 0.000 1.286 346 V CA -0.483 61.946 62.300 0.215 0.000 1.048 346 V CB 1.417 33.339 31.823 0.164 0.000 1.081 346 V HN 0.521 nan 8.190 nan 0.000 0.442 347 S N 0.322 116.073 115.700 0.085 0.000 2.568 347 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 347 S C 1.412 176.072 174.600 0.100 0.000 1.338 347 S CA 0.514 58.753 58.200 0.065 0.000 1.045 347 S CB 0.880 64.095 63.200 0.024 0.000 0.873 347 S HN 2.057 nan 8.310 nan 0.000 0.516 348 T N 0.105 114.727 114.554 0.115 0.000 2.867 348 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 348 T C 1.855 176.606 174.700 0.086 0.000 1.057 348 T CA 0.908 63.096 62.100 0.147 0.000 1.136 348 T CB -0.430 68.518 68.868 0.132 0.000 0.874 348 T HN 0.688 nan 8.240 nan 0.000 0.466 349 R N 1.290 121.822 120.500 0.054 0.000 2.103 349 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 349 R C 2.058 178.370 176.300 0.020 0.000 1.142 349 R CA 2.261 58.380 56.100 0.031 0.000 0.960 349 R CB -1.353 28.960 30.300 0.022 0.000 0.858 349 R HN 0.476 nan 8.270 nan 0.000 0.439 350 T N 0.485 115.052 114.554 0.021 0.000 2.951 350 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 350 T C 1.781 176.475 174.700 -0.010 0.000 1.073 350 T CA 1.411 63.513 62.100 0.003 0.000 1.134 350 T CB -0.142 68.731 68.868 0.009 0.000 0.884 350 T HN 0.554 nan 8.240 nan 0.000 0.479 351 S N 1.479 117.185 115.700 0.011 0.000 2.428 351 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 351 S C 1.778 176.367 174.600 -0.018 0.000 1.014 351 S CA 0.725 58.916 58.200 -0.016 0.000 0.957 351 S CB -0.249 62.942 63.200 -0.016 0.000 0.784 351 S HN 0.541 nan 8.310 nan 0.000 0.499 352 E N 0.871 121.073 120.200 0.002 0.000 2.072 352 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 352 E C 2.344 178.906 176.600 -0.063 0.000 0.982 352 E CA 0.415 56.807 56.400 -0.014 0.000 0.803 352 E CB -0.126 29.579 29.700 0.009 0.000 0.755 352 E HN 0.203 nan 8.360 nan 0.000 0.453 353 R N 1.243 121.708 120.500 -0.059 0.000 2.103 353 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 353 R C 2.273 178.480 176.300 -0.155 0.000 1.142 353 R CA 1.191 57.243 56.100 -0.079 0.000 0.960 353 R CB -0.822 29.446 30.300 -0.053 0.000 0.858 353 R HN 0.232 nan 8.270 nan 0.000 0.439 354 L N 1.025 122.135 121.223 -0.189 0.000 2.093 354 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 354 L C 2.560 179.083 176.870 -0.578 0.000 1.085 354 L CA 1.783 56.405 54.840 -0.363 0.000 0.755 354 L CB -0.488 41.400 42.059 -0.285 0.000 0.904 354 L HN 0.089 nan 8.230 nan 0.000 0.435 355 R N -0.547 119.748 120.500 -0.341 0.000 2.105 355 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 355 R C 1.821 177.968 176.300 -0.255 0.000 1.135 355 R CA 1.819 57.758 56.100 -0.268 0.000 0.967 355 R CB -0.240 30.008 30.300 -0.087 0.000 0.861 355 R HN 0.471 nan 8.270 nan 0.000 0.442 356 D N 0.432 120.701 120.400 -0.218 0.000 2.117 356 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 356 D C 1.972 178.112 176.300 -0.267 0.000 0.982 356 D CA 0.831 54.725 54.000 -0.177 0.000 0.828 356 D CB -0.170 40.561 40.800 -0.115 0.000 0.967 356 D HN 0.255 nan 8.370 nan 0.000 0.464 357 L N 0.342 121.326 121.223 -0.399 0.000 2.043 357 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 357 L C 2.387 178.660 176.870 -0.995 0.000 1.075 357 L CA 1.422 55.900 54.840 -0.603 0.000 0.752 357 L CB -0.478 41.200 42.059 -0.634 0.000 0.891 357 L HN 0.244 nan 8.230 nan 0.000 0.432 358 H N -1.257 117.284 119.070 -0.882 0.000 2.321 358 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 358 H C 2.539 177.666 175.328 -0.335 0.000 1.087 358 H CA 1.150 56.768 56.048 -0.715 0.000 1.319 358 H CB 0.038 29.543 29.762 -0.429 0.000 1.379 358 H HN 0.460 nan 8.280 nan 0.000 0.501 359 Q N 1.106 120.842 119.800 -0.106 0.000 2.096 359 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 359 Q C 2.462 178.453 176.000 -0.015 0.000 0.982 359 Q CA 1.933 57.713 55.803 -0.039 0.000 0.850 359 Q CB -0.994 27.721 28.738 -0.039 0.000 0.901 359 Q HN 0.654 nan 8.270 nan 0.000 0.422 360 S N -1.048 114.619 115.700 -0.055 0.000 2.368 360 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 360 S C 1.829 176.541 174.600 0.186 0.000 1.029 360 S CA 1.245 59.470 58.200 0.041 0.000 0.988 360 S CB -0.648 62.574 63.200 0.036 0.000 0.838 360 S HN 0.792 nan 8.310 nan 0.000 0.462 361 W N 2.682 124.007 121.300 0.041 0.000 2.364 361 W HA 0.195 4.855 4.660 -0.000 0.000 0.281 361 W C 1.714 178.241 176.519 0.014 0.000 1.219 361 W CA 0.499 57.860 57.345 0.026 0.000 1.220 361 W CB -1.257 28.219 29.460 0.027 0.000 1.127 361 W HN 0.521 nan 8.180 nan 0.000 0.556 362 K N 1.845 122.376 120.400 0.219 0.000 2.110 362 K HA 0.410 4.730 4.320 -0.000 0.000 0.260 362 K C 0.277 176.932 176.600 0.091 0.000 1.126 362 K CA 0.625 56.987 56.287 0.126 0.000 1.005 362 K CB -1.124 31.424 32.500 0.080 0.000 1.336 362 K HN 0.219 nan 8.250 nan 0.000 0.369 363 T N 0.000 114.606 114.554 0.087 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.137 62.100 0.062 0.000 1.349 363 T CB 0.000 68.908 68.868 0.067 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658