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 1n4r_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 0.000 176.912 176.870 0.069 0.000 1.165 18 L CA 0.000 54.866 54.840 0.043 0.000 0.813 18 L CB 0.000 42.071 42.059 0.020 0.000 0.961 19 D N 0.089 120.533 120.400 0.073 0.000 2.450 19 D HA 0.336 4.976 4.640 -0.000 0.000 0.238 19 D C -1.045 175.363 176.300 0.181 0.000 1.020 19 D CA -0.462 53.606 54.000 0.114 0.000 1.010 19 D CB 1.912 42.755 40.800 0.072 0.000 1.342 19 D HN -0.097 nan 8.370 nan 0.000 0.530 20 F N 0.734 120.721 119.950 0.063 0.000 2.444 20 F HA 0.265 4.792 4.527 -0.000 0.000 0.360 20 F C -0.216 175.622 175.800 0.064 0.000 1.106 20 F CA -1.091 56.977 58.000 0.113 0.000 1.170 20 F CB 0.426 39.506 39.000 0.132 0.000 1.113 20 F HN 0.120 nan 8.300 nan 0.000 0.521 21 L N 7.927 128.869 121.223 -0.468 0.000 2.672 21 L HA 0.191 4.531 4.340 -0.000 0.000 0.238 21 L C 1.976 178.343 176.870 -0.839 0.000 1.392 21 L CA 0.439 54.920 54.840 -0.597 0.000 1.238 21 L CB -1.320 40.372 42.059 -0.612 0.000 1.548 21 L HN 0.703 nan 8.230 nan 0.000 0.423 22 R N 0.372 120.384 120.500 -0.813 0.000 2.162 22 R HA -0.249 4.091 4.340 -0.000 0.000 0.245 22 R C 1.263 177.407 176.300 -0.259 0.000 1.129 22 R CA 2.397 58.189 56.100 -0.513 0.000 0.940 22 R CB 0.081 30.332 30.300 -0.083 0.000 0.875 22 R HN 0.481 nan 8.270 nan 0.000 0.437 23 D N -0.401 119.872 120.400 -0.212 0.000 2.123 23 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 23 D C 2.103 178.292 176.300 -0.185 0.000 0.992 23 D CA 1.218 55.133 54.000 -0.142 0.000 0.833 23 D CB -0.226 40.504 40.800 -0.115 0.000 0.954 23 D HN 0.207 nan 8.370 nan 0.000 0.455 24 R N -0.034 120.269 120.500 -0.328 0.000 2.081 24 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 24 R C 2.278 178.384 176.300 -0.324 0.000 1.131 24 R CA 1.098 56.986 56.100 -0.354 0.000 0.960 24 R CB -0.226 29.773 30.300 -0.501 0.000 0.856 24 R HN 0.338 nan 8.270 nan 0.000 0.436 25 H N -0.874 118.036 119.070 -0.266 0.000 2.423 25 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 25 H C 2.033 177.279 175.328 -0.137 0.000 1.075 25 H CA 1.464 57.332 56.048 -0.301 0.000 1.342 25 H CB -0.222 29.363 29.762 -0.296 0.000 1.395 25 H HN 0.060 nan 8.280 nan 0.000 0.530 26 V N 1.098 121.060 119.914 0.080 0.000 2.307 26 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 26 V C 2.573 178.738 176.094 0.119 0.000 1.045 26 V CA 1.567 63.965 62.300 0.163 0.000 1.024 26 V CB -0.354 31.528 31.823 0.099 0.000 0.651 26 V HN 0.298 nan 8.190 nan 0.000 0.449 27 R N -0.925 119.593 120.500 0.031 0.000 2.081 27 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 27 R C 2.259 178.563 176.300 0.006 0.000 1.131 27 R CA 1.962 58.064 56.100 0.002 0.000 0.960 27 R CB -0.543 29.732 30.300 -0.041 0.000 0.856 27 R HN 0.544 nan 8.270 nan 0.000 0.436 28 F N 0.642 120.498 119.950 -0.156 0.000 2.095 28 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 28 F C 1.753 177.471 175.800 -0.137 0.000 1.104 28 F CA 1.617 59.494 58.000 -0.205 0.000 1.232 28 F CB -0.275 38.528 39.000 -0.328 0.000 0.987 28 F HN -0.084 nan 8.300 nan 0.000 0.475 29 F N 0.419 120.526 119.950 0.262 0.000 2.234 29 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 29 F C 2.496 178.274 175.800 -0.036 0.000 1.087 29 F CA 0.997 59.074 58.000 0.128 0.000 1.340 29 F CB -0.489 38.591 39.000 0.134 0.000 1.031 29 F HN 0.050 nan 8.300 nan 0.000 0.500 30 Q N 0.143 120.020 119.800 0.129 0.000 2.050 30 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 30 Q C 2.208 178.168 176.000 -0.067 0.000 0.980 30 Q CA 1.406 57.220 55.803 0.019 0.000 0.840 30 Q CB -0.340 28.398 28.738 -0.000 0.000 0.898 30 Q HN 0.371 nan 8.270 nan 0.000 0.424 31 R N 0.032 120.451 120.500 -0.135 0.000 2.105 31 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 31 R C 2.466 178.626 176.300 -0.233 0.000 1.135 31 R CA 1.507 57.482 56.100 -0.208 0.000 0.967 31 R CB -0.407 29.716 30.300 -0.295 0.000 0.861 31 R HN 0.300 nan 8.270 nan 0.000 0.442 32 C N 0.110 119.267 119.300 -0.239 0.000 2.413 32 C HA -0.068 4.392 4.460 -0.000 0.000 0.276 32 C C 2.146 177.050 174.990 -0.144 0.000 1.248 32 C CA 0.384 59.288 59.018 -0.190 0.000 1.742 32 C CB -0.744 26.968 27.740 -0.048 0.000 2.017 32 C HN 0.408 nan 8.230 nan 0.000 0.481 33 L N 0.837 121.991 121.223 -0.116 0.000 2.456 33 L HA -0.059 4.280 4.340 -0.000 0.000 0.224 33 L C 2.251 179.009 176.870 -0.187 0.000 1.148 33 L CA 1.516 56.261 54.840 -0.157 0.000 0.825 33 L CB -1.546 40.435 42.059 -0.130 0.000 0.937 33 L HN 0.598 nan 8.230 nan 0.000 0.450 34 Q N -1.174 118.529 119.800 -0.162 0.000 1.962 34 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 34 Q C -0.047 175.862 176.000 -0.151 0.000 0.979 34 Q CA 0.547 56.259 55.803 -0.153 0.000 0.847 34 Q CB 0.345 29.005 28.738 -0.129 0.000 0.906 34 Q HN 0.157 nan 8.270 nan 0.000 0.458 35 V N 0.904 120.732 119.914 -0.144 0.000 2.925 35 V HA 0.417 4.537 4.120 -0.000 0.000 0.311 35 V C -1.123 174.886 176.094 -0.141 0.000 1.104 35 V CA -0.678 61.550 62.300 -0.121 0.000 0.954 35 V CB 2.343 34.112 31.823 -0.090 0.000 1.022 35 V HN 0.234 nan 8.190 nan 0.000 0.427 36 L N 3.701 124.858 121.223 -0.109 0.000 2.354 36 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 36 L C -2.499 174.382 176.870 0.019 0.000 1.005 36 L CA -1.769 52.992 54.840 -0.132 0.000 0.819 36 L CB 2.229 44.202 42.059 -0.144 0.000 1.311 36 L HN 0.446 nan 8.230 nan 0.000 0.423 37 P HA 0.068 nan 4.420 nan 0.000 0.275 37 P C 0.337 177.789 177.300 0.252 0.000 1.228 37 P CA -0.434 62.791 63.100 0.210 0.000 0.786 37 P CB 0.708 32.584 31.700 0.294 0.000 0.927 38 E N 1.876 122.150 120.200 0.123 0.000 2.393 38 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 38 E C 1.757 178.383 176.600 0.044 0.000 1.025 38 E CA 0.925 57.374 56.400 0.082 0.000 0.856 38 E CB 0.006 29.733 29.700 0.044 0.000 0.771 38 E HN 0.389 nan 8.360 nan 0.000 0.526 39 R N -0.019 120.482 120.500 0.002 0.000 2.316 39 R HA -0.098 4.242 4.340 -0.000 0.000 0.202 39 R C 0.652 176.652 176.300 -0.500 0.000 1.029 39 R CA 1.243 57.190 56.100 -0.254 0.000 1.018 39 R CB -0.864 29.210 30.300 -0.376 0.000 0.888 39 R HN 0.318 nan 8.270 nan 0.000 0.471 40 Y N -0.224 120.094 120.300 0.030 0.000 2.696 40 Y HA 0.136 4.686 4.550 -0.000 0.000 0.260 40 Y C 2.208 178.129 175.900 0.036 0.000 1.165 40 Y CA -0.188 57.936 58.100 0.040 0.000 1.189 40 Y CB 0.277 38.762 38.460 0.040 0.000 1.180 40 Y HN 0.301 nan 8.280 nan 0.000 0.538 41 S N -0.798 114.959 115.700 0.094 0.000 2.440 41 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 41 S C 1.982 176.612 174.600 0.050 0.000 1.010 41 S CA 1.361 59.603 58.200 0.069 0.000 0.972 41 S CB -0.669 62.555 63.200 0.040 0.000 0.774 41 S HN 0.489 nan 8.310 nan 0.000 0.501 42 S N 1.180 116.908 115.700 0.047 0.000 2.603 42 S HA 0.198 4.667 4.470 -0.000 0.000 0.229 42 S C 1.330 175.960 174.600 0.049 0.000 0.972 42 S CA 0.303 58.526 58.200 0.037 0.000 0.935 42 S CB -0.655 62.568 63.200 0.039 0.000 0.769 42 S HN 0.591 nan 8.310 nan 0.000 0.536 43 L N 0.327 121.598 121.223 0.080 0.000 2.640 43 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 43 L C 2.331 179.224 176.870 0.038 0.000 1.123 43 L CA 0.128 55.018 54.840 0.083 0.000 0.900 43 L CB -0.172 41.976 42.059 0.149 0.000 1.146 43 L HN 0.207 nan 8.230 nan 0.000 0.484 44 E N 1.518 121.727 120.200 0.016 0.000 2.068 44 E HA -0.278 4.072 4.350 -0.000 0.000 0.207 44 E C 1.953 178.504 176.600 -0.083 0.000 1.032 44 E CA 2.514 58.911 56.400 -0.005 0.000 0.839 44 E CB -0.284 29.401 29.700 -0.024 0.000 0.758 44 E HN 0.404 nan 8.360 nan 0.000 0.457 45 T N -2.202 112.202 114.554 -0.250 0.000 3.227 45 T HA 0.018 4.368 4.350 -0.000 0.000 0.257 45 T C 0.766 175.345 174.700 -0.202 0.000 1.162 45 T CA 0.669 62.527 62.100 -0.403 0.000 1.051 45 T CB -0.446 68.051 68.868 -0.618 0.000 0.953 45 T HN 0.153 nan 8.240 nan 0.000 0.535 46 S N -0.939 114.702 115.700 -0.098 0.000 2.949 46 S HA 0.389 4.859 4.470 -0.000 0.000 0.246 46 S C 0.945 175.544 174.600 -0.001 0.000 0.899 46 S CA -0.968 57.185 58.200 -0.079 0.000 1.091 46 S CB 0.135 63.283 63.200 -0.086 0.000 1.199 46 S HN 0.323 nan 8.310 nan 0.000 0.507 47 R N 0.254 120.792 120.500 0.062 0.000 2.120 47 R HA 0.087 4.427 4.340 -0.000 0.000 0.234 47 R C 1.910 178.312 176.300 0.170 0.000 1.123 47 R CA 1.076 57.258 56.100 0.135 0.000 0.975 47 R CB -0.394 30.043 30.300 0.228 0.000 0.866 47 R HN 0.384 nan 8.270 nan 0.000 0.446 48 L N 1.061 122.369 121.223 0.141 0.000 2.127 48 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 48 L C 2.240 179.082 176.870 -0.047 0.000 1.089 48 L CA 2.229 57.125 54.840 0.094 0.000 0.757 48 L CB -0.828 41.190 42.059 -0.069 0.000 0.899 48 L HN 0.296 nan 8.230 nan 0.000 0.434 49 T N -3.917 110.554 114.554 -0.139 0.000 2.985 49 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 49 T C 1.911 176.311 174.700 -0.500 0.000 1.076 49 T CA 0.802 62.693 62.100 -0.349 0.000 1.135 49 T CB -0.344 68.314 68.868 -0.350 0.000 0.890 49 T HN 0.178 nan 8.240 nan 0.000 0.480 50 I N 2.169 122.633 120.570 -0.177 0.000 2.353 50 I HA 0.104 4.274 4.170 -0.000 0.000 0.248 50 I C 3.070 179.166 176.117 -0.036 0.000 1.119 50 I CA 0.888 62.181 61.300 -0.011 0.000 1.417 50 I CB -1.718 36.335 38.000 0.089 0.000 1.078 50 I HN 0.378 nan 8.210 nan 0.000 0.421 51 A N 1.018 123.820 122.820 -0.029 0.000 1.877 51 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 51 A C 2.295 179.805 177.584 -0.124 0.000 1.186 51 A CA 1.460 53.478 52.037 -0.031 0.000 0.620 51 A CB -1.136 17.945 19.000 0.136 0.000 0.822 51 A HN 0.368 nan 8.150 nan 0.000 0.443 52 F N 0.123 119.882 119.950 -0.319 0.000 2.065 52 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 52 F C 2.006 177.486 175.800 -0.533 0.000 1.112 52 F CA 1.777 59.503 58.000 -0.457 0.000 1.212 52 F CB -0.704 37.937 39.000 -0.599 0.000 0.975 52 F HN 0.264 nan 8.300 nan 0.000 0.476 53 F N 0.110 119.629 119.950 -0.718 0.000 2.161 53 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 53 F C 2.560 177.804 175.800 -0.927 0.000 1.089 53 F CA 0.632 58.033 58.000 -0.998 0.000 1.282 53 F CB -0.757 38.028 39.000 -0.359 0.000 1.010 53 F HN 0.169 nan 8.300 nan 0.000 0.485 54 A N 0.159 122.745 122.820 -0.390 0.000 1.903 54 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 54 A C 2.105 179.346 177.584 -0.572 0.000 1.185 54 A CA 0.741 52.499 52.037 -0.464 0.000 0.628 54 A CB -0.803 18.162 19.000 -0.060 0.000 0.830 54 A HN 0.312 nan 8.150 nan 0.000 0.446 55 L N -0.923 120.042 121.223 -0.429 0.000 2.005 55 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 55 L C 2.868 179.483 176.870 -0.425 0.000 1.072 55 L CA 1.563 56.202 54.840 -0.335 0.000 0.744 55 L CB -0.528 41.397 42.059 -0.224 0.000 0.895 55 L HN 0.437 nan 8.230 nan 0.000 0.433 56 S N -0.115 115.193 115.700 -0.652 0.000 2.399 56 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 56 S C 1.957 176.311 174.600 -0.410 0.000 1.022 56 S CA 1.278 59.114 58.200 -0.605 0.000 0.983 56 S CB -0.377 62.118 63.200 -1.174 0.000 0.803 56 S HN 0.546 nan 8.310 nan 0.000 0.480 57 G N 1.179 109.576 108.800 -0.672 0.000 2.408 57 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 57 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 57 G C 1.390 176.035 174.900 -0.424 0.000 1.150 57 G CA 0.647 45.346 45.100 -0.669 0.000 0.776 57 G HN 0.498 nan 8.290 nan 0.000 0.542 58 L N 0.242 121.215 121.223 -0.416 0.000 2.027 58 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 58 L C 2.610 179.446 176.870 -0.057 0.000 1.074 58 L CA 1.275 56.056 54.840 -0.099 0.000 0.745 58 L CB -0.373 41.639 42.059 -0.077 0.000 0.898 58 L HN 0.162 nan 8.230 nan 0.000 0.433 59 D N 0.308 120.642 120.400 -0.110 0.000 2.106 59 D HA -0.285 4.355 4.640 -0.000 0.000 0.191 59 D C 2.129 178.409 176.300 -0.032 0.000 0.997 59 D CA 1.633 55.595 54.000 -0.064 0.000 0.834 59 D CB -0.012 40.736 40.800 -0.086 0.000 0.956 59 D HN 0.028 nan 8.370 nan 0.000 0.448 60 M N -0.422 119.150 119.600 -0.046 0.000 2.267 60 M HA -0.018 4.461 4.480 -0.000 0.000 0.263 60 M C 1.545 177.859 176.300 0.024 0.000 1.063 60 M CA 1.094 56.379 55.300 -0.027 0.000 1.090 60 M CB -0.040 32.520 32.600 -0.067 0.000 1.392 60 M HN 0.110 nan 8.290 nan 0.000 0.422 61 L N -1.473 119.791 121.223 0.067 0.000 2.640 61 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 61 L C 0.196 177.122 176.870 0.093 0.000 1.123 61 L CA -0.122 54.797 54.840 0.132 0.000 0.900 61 L CB -0.241 41.951 42.059 0.223 0.000 1.146 61 L HN 0.243 nan 8.230 nan 0.000 0.484 62 D N 0.290 120.721 120.400 0.052 0.000 2.705 62 D HA -0.194 4.446 4.640 -0.000 0.000 0.240 62 D C 0.234 176.559 176.300 0.042 0.000 1.137 62 D CA 0.746 54.769 54.000 0.038 0.000 0.677 62 D CB -0.810 40.016 40.800 0.042 0.000 1.049 62 D HN 0.195 nan 8.370 nan 0.000 0.427 63 S N -0.330 115.394 115.700 0.040 0.000 2.952 63 S HA 0.198 4.668 4.470 -0.000 0.000 0.251 63 S C 1.496 176.109 174.600 0.021 0.000 1.021 63 S CA -0.589 57.635 58.200 0.040 0.000 1.067 63 S CB 0.248 63.489 63.200 0.068 0.000 1.002 63 S HN 0.405 nan 8.310 nan 0.000 0.574 64 L N 2.367 123.593 121.223 0.005 0.000 2.450 64 L HA -0.135 4.204 4.340 -0.000 0.000 0.224 64 L C 2.240 179.109 176.870 -0.002 0.000 1.149 64 L CA 1.212 56.047 54.840 -0.009 0.000 0.816 64 L CB -0.272 41.776 42.059 -0.018 0.000 0.932 64 L HN 0.530 nan 8.230 nan 0.000 0.449 65 D N -0.052 120.351 120.400 0.006 0.000 2.224 65 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 65 D C 1.751 178.053 176.300 0.004 0.000 0.965 65 D CA 1.338 55.342 54.000 0.006 0.000 0.852 65 D CB -0.374 40.432 40.800 0.009 0.000 0.947 65 D HN 0.368 nan 8.370 nan 0.000 0.494 66 V N -0.129 119.789 119.914 0.006 0.000 3.590 66 V HA 0.079 4.199 4.120 -0.000 0.000 0.272 66 V C 0.761 176.852 176.094 -0.005 0.000 1.233 66 V CA 0.271 62.573 62.300 0.003 0.000 1.182 66 V CB -1.405 30.425 31.823 0.011 0.000 0.901 66 V HN 0.236 nan 8.190 nan 0.000 0.485 67 V N -2.580 117.329 119.914 -0.008 0.000 3.102 67 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 67 V C -0.271 175.818 176.094 -0.008 0.000 1.135 67 V CA -0.974 61.317 62.300 -0.016 0.000 1.022 67 V CB 1.961 33.769 31.823 -0.025 0.000 1.056 67 V HN 0.239 nan 8.190 nan 0.000 0.436 68 N N 1.604 120.299 118.700 -0.008 0.000 2.767 68 N HA 0.256 4.996 4.740 -0.000 0.000 0.238 68 N C 0.856 176.379 175.510 0.022 0.000 1.083 68 N CA -0.157 52.897 53.050 0.007 0.000 0.964 68 N CB 0.788 39.278 38.487 0.006 0.000 1.252 68 N HN 0.795 nan 8.380 nan 0.000 0.512 69 K N 0.867 121.281 120.400 0.023 0.000 2.189 69 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 69 K C 0.742 177.380 176.600 0.064 0.000 1.046 69 K CA 1.508 57.817 56.287 0.037 0.000 0.928 69 K CB 0.262 32.780 32.500 0.030 0.000 0.720 69 K HN 0.535 nan 8.250 nan 0.000 0.458 70 D N 0.732 121.170 120.400 0.064 0.000 2.123 70 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 70 D C 1.432 177.801 176.300 0.115 0.000 0.976 70 D CA 1.029 55.081 54.000 0.086 0.000 0.831 70 D CB -0.074 40.766 40.800 0.067 0.000 0.974 70 D HN 0.213 nan 8.370 nan 0.000 0.469 71 D N 1.242 121.700 120.400 0.096 0.000 2.084 71 D HA -0.084 4.555 4.640 -0.000 0.000 0.194 71 D C 2.372 178.784 176.300 0.187 0.000 0.990 71 D CA 0.459 54.532 54.000 0.121 0.000 0.826 71 D CB -0.359 40.478 40.800 0.062 0.000 0.971 71 D HN 0.262 nan 8.370 nan 0.000 0.453 72 I N 0.995 121.652 120.570 0.145 0.000 2.264 72 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 72 I C 2.432 178.715 176.117 0.277 0.000 1.111 72 I CA 0.764 62.187 61.300 0.205 0.000 1.382 72 I CB -0.217 37.846 38.000 0.105 0.000 1.060 72 I HN -0.024 nan 8.210 nan 0.000 0.418 73 I N 0.378 121.070 120.570 0.203 0.000 2.286 73 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 73 I C 2.511 178.806 176.117 0.296 0.000 1.115 73 I CA 1.136 62.559 61.300 0.205 0.000 1.392 73 I CB -0.389 37.736 38.000 0.208 0.000 1.065 73 I HN 0.237 nan 8.210 nan 0.000 0.418 74 E N -0.035 120.353 120.200 0.313 0.000 2.106 74 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 74 E C 1.710 178.517 176.600 0.346 0.000 0.984 74 E CA 1.099 57.698 56.400 0.332 0.000 0.806 74 E CB -0.422 29.481 29.700 0.338 0.000 0.750 74 E HN 0.598 nan 8.360 nan 0.000 0.458 75 W N 1.874 123.317 121.300 0.238 0.000 2.355 75 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 75 W C 2.002 178.588 176.519 0.111 0.000 1.206 75 W CA 1.464 58.955 57.345 0.242 0.000 1.284 75 W CB -0.513 29.058 29.460 0.184 0.000 1.145 75 W HN -0.064 nan 8.180 nan 0.000 0.502 76 I N -0.569 119.999 120.570 -0.003 0.000 2.163 76 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 76 I C 2.117 178.122 176.117 -0.187 0.000 1.085 76 I CA 1.506 62.640 61.300 -0.276 0.000 1.347 76 I CB -0.904 36.987 38.000 -0.181 0.000 1.044 76 I HN -0.055 nan 8.210 nan 0.000 0.408 77 Y N 1.081 121.364 120.300 -0.028 0.000 2.421 77 Y HA -0.198 4.352 4.550 -0.000 0.000 0.292 77 Y C 2.907 178.654 175.900 -0.255 0.000 1.136 77 Y CA 1.328 59.390 58.100 -0.063 0.000 1.255 77 Y CB -0.547 37.886 38.460 -0.045 0.000 0.991 77 Y HN 0.270 nan 8.280 nan 0.000 0.552 78 S N -1.028 114.524 115.700 -0.248 0.000 2.515 78 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 78 S C 1.495 175.866 174.600 -0.381 0.000 0.987 78 S CA 0.601 58.513 58.200 -0.481 0.000 0.936 78 S CB -0.606 62.052 63.200 -0.903 0.000 0.766 78 S HN 0.485 nan 8.310 nan 0.000 0.528 79 L N 0.530 121.543 121.223 -0.350 0.000 2.592 79 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 79 L C 1.269 177.920 176.870 -0.366 0.000 1.127 79 L CA -0.025 54.634 54.840 -0.302 0.000 0.884 79 L CB -0.172 41.712 42.059 -0.292 0.000 1.065 79 L HN 0.410 nan 8.230 nan 0.000 0.457 80 Q N 1.279 120.735 119.800 -0.573 0.000 2.286 80 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 80 Q C -0.706 174.981 176.000 -0.522 0.000 0.941 80 Q CA -0.268 54.947 55.803 -0.980 0.000 0.912 80 Q CB 1.530 29.645 28.738 -1.038 0.000 1.192 80 Q HN -0.021 nan 8.270 nan 0.000 0.410 81 V N 6.927 126.569 119.914 -0.453 0.000 2.322 81 V HA 0.168 4.288 4.120 -0.000 0.000 0.258 81 V C 0.188 176.140 176.094 -0.237 0.000 1.074 81 V CA -0.164 61.975 62.300 -0.269 0.000 0.909 81 V CB -0.013 31.695 31.823 -0.193 0.000 1.090 81 V HN 0.727 nan 8.190 nan 0.000 0.486 82 L N 7.759 128.860 121.223 -0.203 0.000 2.421 82 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 82 L C -1.754 175.046 176.870 -0.117 0.000 1.122 82 L CA -1.742 53.003 54.840 -0.158 0.000 0.804 82 L CB 1.148 43.119 42.059 -0.145 0.000 1.150 82 L HN 0.377 nan 8.230 nan 0.000 0.457 83 P HA 0.090 nan 4.420 nan 0.000 0.274 83 P C -0.613 176.645 177.300 -0.070 0.000 1.231 83 P CA -0.371 62.682 63.100 -0.077 0.000 0.790 83 P CB 0.692 32.351 31.700 -0.068 0.000 0.951 84 T N -2.484 112.033 114.554 -0.060 0.000 2.788 84 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 84 T C 1.730 176.401 174.700 -0.048 0.000 0.984 84 T CA 0.167 62.235 62.100 -0.053 0.000 0.972 84 T CB -0.261 68.578 68.868 -0.047 0.000 1.039 84 T HN 0.452 nan 8.240 nan 0.000 0.530 85 E N 1.183 121.357 120.200 -0.044 0.000 2.068 85 E HA -0.266 4.083 4.350 -0.000 0.000 0.207 85 E C 1.481 178.058 176.600 -0.037 0.000 1.032 85 E CA 2.023 58.399 56.400 -0.040 0.000 0.839 85 E CB -1.590 28.089 29.700 -0.035 0.000 0.758 85 E HN 0.982 nan 8.360 nan 0.000 0.457 86 D N -0.678 119.701 120.400 -0.036 0.000 2.352 86 D HA -0.041 4.599 4.640 -0.000 0.000 0.232 86 D C 0.435 176.713 176.300 -0.036 0.000 1.055 86 D CA 0.326 54.306 54.000 -0.034 0.000 0.891 86 D CB -0.455 40.326 40.800 -0.032 0.000 0.897 86 D HN 0.454 nan 8.370 nan 0.000 0.529 87 R N -0.214 120.262 120.500 -0.040 0.000 3.484 87 R HA -0.189 4.150 4.340 -0.000 0.000 0.260 87 R C 0.610 176.886 176.300 -0.039 0.000 1.053 87 R CA 0.932 57.007 56.100 -0.041 0.000 0.703 87 R CB -2.445 27.831 30.300 -0.039 0.000 1.089 87 R HN 0.507 nan 8.270 nan 0.000 0.459 88 S N -0.236 115.440 115.700 -0.040 0.000 2.575 88 S HA -0.023 4.447 4.470 -0.000 0.000 0.215 88 S C 0.967 175.542 174.600 -0.042 0.000 0.966 88 S CA 0.277 58.454 58.200 -0.039 0.000 0.911 88 S CB 0.141 63.319 63.200 -0.038 0.000 0.780 88 S HN 0.520 nan 8.310 nan 0.000 0.514 89 N N 1.149 119.822 118.700 -0.046 0.000 2.416 89 N HA 0.223 4.963 4.740 -0.000 0.000 0.267 89 N C 0.761 176.241 175.510 -0.049 0.000 1.294 89 N CA -0.392 52.629 53.050 -0.049 0.000 0.891 89 N CB -0.414 38.041 38.487 -0.054 0.000 1.238 89 N HN 0.320 nan 8.380 nan 0.000 0.508 90 L N 0.080 121.276 121.223 -0.044 0.000 2.083 90 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 90 L C 0.915 177.762 176.870 -0.038 0.000 1.083 90 L CA 1.264 56.079 54.840 -0.043 0.000 0.752 90 L CB -0.177 41.860 42.059 -0.037 0.000 0.899 90 L HN 0.085 nan 8.230 nan 0.000 0.433 91 D N 0.028 120.408 120.400 -0.034 0.000 2.392 91 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 91 D C 1.506 177.787 176.300 -0.031 0.000 1.003 91 D CA 0.776 54.759 54.000 -0.028 0.000 0.917 91 D CB 0.078 40.862 40.800 -0.026 0.000 0.890 91 D HN 0.368 nan 8.370 nan 0.000 0.532 92 R N -0.730 119.746 120.500 -0.040 0.000 2.565 92 R HA 0.209 4.549 4.340 -0.000 0.000 0.347 92 R C 0.058 176.325 176.300 -0.054 0.000 1.010 92 R CA -0.229 55.845 56.100 -0.043 0.000 1.126 92 R CB 0.511 30.783 30.300 -0.046 0.000 1.331 92 R HN 0.031 nan 8.270 nan 0.000 0.552 93 C N 0.684 119.950 119.300 -0.057 0.000 2.520 93 C HA 0.787 5.247 4.460 -0.000 0.000 0.376 93 C C 1.378 176.334 174.990 -0.057 0.000 1.268 93 C CA 0.208 59.179 59.018 -0.078 0.000 2.414 93 C CB 0.974 28.666 27.740 -0.081 0.000 2.521 93 C HN 0.778 nan 8.230 nan 0.000 0.618 94 G N 0.660 109.406 108.800 -0.090 0.000 2.366 94 G HA2 0.279 4.239 3.960 -0.000 0.000 0.190 94 G HA3 0.279 4.239 3.960 -0.000 0.000 0.190 94 G C -1.611 173.240 174.900 -0.081 0.000 1.299 94 G CA -0.505 44.608 45.100 0.022 0.000 1.056 94 G HN 0.426 nan 8.290 nan 0.000 0.468 95 F N 1.147 121.050 119.950 -0.078 0.000 2.579 95 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 95 F C 0.881 176.637 175.800 -0.074 0.000 1.058 95 F CA -0.738 57.197 58.000 -0.107 0.000 0.944 95 F CB 2.067 40.976 39.000 -0.151 0.000 1.245 95 F HN 0.379 nan 8.300 nan 0.000 0.477 96 R N -0.015 120.522 120.500 0.062 0.000 2.573 96 R HA 0.464 4.804 4.340 -0.000 0.000 0.272 96 R C 0.969 177.296 176.300 0.044 0.000 1.009 96 R CA -0.327 55.803 56.100 0.049 0.000 1.059 96 R CB 0.757 31.042 30.300 -0.024 0.000 1.112 96 R HN 0.910 nan 8.270 nan 0.000 0.517 97 G N -0.011 108.838 108.800 0.081 0.000 2.464 97 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 97 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 97 G C 0.330 175.268 174.900 0.063 0.000 1.138 97 G CA 0.936 46.045 45.100 0.015 0.000 0.793 97 G HN 0.634 nan 8.290 nan 0.000 0.539 98 S N -1.972 113.822 115.700 0.157 0.000 2.694 98 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 98 S C 0.356 175.069 174.600 0.188 0.000 1.180 98 S CA 0.475 58.793 58.200 0.197 0.000 0.864 98 S CB 0.743 64.115 63.200 0.287 0.000 1.198 98 S HN 0.503 nan 8.310 nan 0.000 0.499 99 S N 0.248 116.067 115.700 0.198 0.000 2.622 99 S HA 0.131 4.601 4.470 -0.000 0.000 0.236 99 S C 1.288 175.939 174.600 0.085 0.000 0.956 99 S CA 0.148 58.406 58.200 0.097 0.000 0.971 99 S CB -1.342 61.950 63.200 0.152 0.000 0.782 99 S HN 0.993 nan 8.310 nan 0.000 0.468 100 Y N 0.705 121.032 120.300 0.045 0.000 2.446 100 Y HA 0.066 4.615 4.550 -0.000 0.000 0.287 100 Y C 1.422 177.338 175.900 0.027 0.000 1.159 100 Y CA 0.330 58.454 58.100 0.041 0.000 1.297 100 Y CB -0.706 37.775 38.460 0.036 0.000 0.974 100 Y HN 0.312 nan 8.280 nan 0.000 0.557 101 L N 0.563 121.437 121.223 -0.581 0.000 2.478 101 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 101 L C 1.667 178.459 176.870 -0.130 0.000 1.140 101 L CA 0.960 55.541 54.840 -0.432 0.000 0.842 101 L CB -0.715 40.966 42.059 -0.630 0.000 0.953 101 L HN 0.671 nan 8.230 nan 0.000 0.452 102 G N 1.148 109.908 108.800 -0.067 0.000 2.171 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.238 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.238 102 G C 0.093 175.009 174.900 0.026 0.000 1.039 102 G CA -0.261 44.849 45.100 0.016 0.000 0.759 102 G HN 0.276 nan 8.290 nan 0.000 0.501 103 I N 2.199 122.761 120.570 -0.014 0.000 2.395 103 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 103 I C -0.924 175.211 176.117 0.029 0.000 1.023 103 I CA -1.984 59.317 61.300 0.001 0.000 1.350 103 I CB 0.980 38.942 38.000 -0.064 0.000 1.409 103 I HN 0.031 nan 8.210 nan 0.000 0.507 104 P HA -0.111 nan 4.420 nan 0.000 0.261 104 P C -0.419 176.942 177.300 0.101 0.000 1.183 104 P CA -0.027 63.123 63.100 0.082 0.000 0.761 104 P CB 0.240 31.976 31.700 0.060 0.000 0.785 105 F N 3.974 123.931 119.950 0.012 0.000 2.514 105 F HA -0.047 4.479 4.527 -0.000 0.000 0.399 105 F C 0.453 176.258 175.800 0.008 0.000 1.011 105 F CA 0.614 58.625 58.000 0.018 0.000 1.109 105 F CB -0.267 38.761 39.000 0.046 0.000 0.980 105 F HN 0.347 nan 8.300 nan 0.000 0.538 106 N N 7.775 126.234 118.700 -0.402 0.000 2.607 106 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 106 N C -2.837 172.425 175.510 -0.414 0.000 1.142 106 N CA -1.912 50.965 53.050 -0.288 0.000 0.810 106 N CB 1.286 39.685 38.487 -0.146 0.000 1.306 106 N HN 0.131 nan 8.380 nan 0.000 0.536 107 P HA 0.054 nan 4.420 nan 0.000 0.244 107 P C -0.671 176.530 177.300 -0.164 0.000 1.723 107 P CA 0.199 63.130 63.100 -0.280 0.000 1.110 107 P CB -0.341 31.277 31.700 -0.136 0.000 1.972 108 S N -0.372 115.230 115.700 -0.163 0.000 3.491 108 S HA -0.236 4.234 4.470 -0.000 0.000 0.371 108 S C 1.268 175.766 174.600 -0.170 0.000 0.980 108 S CA 1.617 59.722 58.200 -0.159 0.000 1.204 108 S CB -1.408 61.704 63.200 -0.147 0.000 0.915 108 S HN 0.797 nan 8.310 nan 0.000 0.482 109 K N 0.393 120.712 120.400 -0.136 0.000 2.530 109 K HA 0.554 4.874 4.320 -0.000 0.000 0.218 109 K C 0.833 177.379 176.600 -0.090 0.000 1.064 109 K CA 0.926 57.150 56.287 -0.105 0.000 1.084 109 K CB -1.352 31.104 32.500 -0.073 0.000 1.392 109 K HN 0.892 nan 8.250 nan 0.000 0.465 110 N N 1.234 119.891 118.700 -0.072 0.000 2.207 110 N HA 0.424 5.164 4.740 -0.000 0.000 0.223 110 N C -0.361 175.105 175.510 -0.073 0.000 1.339 110 N CA -0.103 52.910 53.050 -0.062 0.000 0.889 110 N CB -1.362 37.096 38.487 -0.047 0.000 1.128 110 N HN 0.749 nan 8.380 nan 0.000 0.456 111 P HA 0.519 nan 4.420 nan 0.000 0.327 111 P C 0.610 177.865 177.300 -0.074 0.000 1.342 111 P CA 1.249 64.309 63.100 -0.068 0.000 0.761 111 P CB -0.300 31.367 31.700 -0.055 0.000 1.675 112 G N -1.861 106.897 108.800 -0.070 0.000 2.368 112 G HA2 0.569 4.529 3.960 -0.000 0.000 0.320 112 G HA3 0.569 4.529 3.960 -0.000 0.000 0.320 112 G C 0.106 174.974 174.900 -0.052 0.000 1.158 112 G CA 0.898 45.955 45.100 -0.072 0.000 0.912 112 G HN 0.747 nan 8.290 nan 0.000 0.456 113 T N 1.053 115.579 114.554 -0.046 0.000 2.863 113 T HA 0.637 4.986 4.350 -0.000 0.000 0.299 113 T C 0.897 175.596 174.700 -0.003 0.000 0.973 113 T CA 0.204 62.290 62.100 -0.023 0.000 0.994 113 T CB -0.061 68.799 68.868 -0.013 0.000 0.961 113 T HN 1.267 nan 8.240 nan 0.000 0.552 114 A N 3.556 126.369 122.820 -0.011 0.000 2.603 114 A HA 0.407 4.727 4.320 -0.000 0.000 0.235 114 A C 0.307 177.918 177.584 0.045 0.000 1.035 114 A CA 0.347 52.383 52.037 -0.002 0.000 0.755 114 A CB -0.170 18.814 19.000 -0.027 0.000 0.954 114 A HN 0.986 nan 8.150 nan 0.000 0.511 115 H N 3.168 122.197 119.070 -0.069 0.000 3.042 115 H HA 0.326 4.882 4.556 -0.000 0.000 0.345 115 H C -2.415 172.854 175.328 -0.098 0.000 1.052 115 H CA -1.480 54.533 56.048 -0.059 0.000 1.311 115 H CB 1.831 31.566 29.762 -0.045 0.000 1.810 115 H HN 0.347 nan 8.280 nan 0.000 0.505 116 P HA -0.151 nan 4.420 nan 0.000 0.218 116 P C 0.042 177.087 177.300 -0.425 0.000 1.152 116 P CA 1.624 64.574 63.100 -0.249 0.000 0.857 116 P CB 0.100 31.604 31.700 -0.327 0.000 0.787 117 Y N -2.798 117.722 120.300 0.366 0.000 2.682 117 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 117 Y C 0.221 176.084 175.900 -0.061 0.000 1.172 117 Y CA -0.960 57.215 58.100 0.126 0.000 1.186 117 Y CB -0.018 38.520 38.460 0.130 0.000 1.216 117 Y HN -0.150 nan 8.280 nan 0.000 0.540 118 D N 1.433 121.793 120.400 -0.066 0.000 2.249 118 D HA 0.483 5.123 4.640 -0.000 0.000 0.246 118 D C -0.235 176.008 176.300 -0.095 0.000 1.114 118 D CA 0.173 54.047 54.000 -0.210 0.000 0.854 118 D CB 0.777 41.378 40.800 -0.332 0.000 1.132 118 D HN 0.157 nan 8.370 nan 0.000 0.461 119 S N 1.435 117.092 115.700 -0.072 0.000 2.615 119 S HA 0.709 5.179 4.470 -0.000 0.000 0.268 119 S C 0.126 174.715 174.600 -0.018 0.000 1.146 119 S CA -0.856 57.317 58.200 -0.045 0.000 0.818 119 S CB 0.698 63.886 63.200 -0.020 0.000 1.111 119 S HN 0.480 nan 8.310 nan 0.000 0.465 120 G N 0.029 108.818 108.800 -0.017 0.000 2.616 120 G HA2 0.488 4.448 3.960 -0.000 0.000 0.268 120 G HA3 0.488 4.448 3.960 -0.000 0.000 0.268 120 G C -0.750 174.190 174.900 0.066 0.000 1.213 120 G CA -0.260 44.856 45.100 0.027 0.000 0.926 120 G HN 0.876 nan 8.290 nan 0.000 0.523 121 H N 0.750 119.816 119.070 -0.006 0.000 2.744 121 H HA 0.222 4.778 4.556 -0.000 0.000 0.339 121 H C 1.059 176.348 175.328 -0.066 0.000 1.004 121 H CA -0.706 55.314 56.048 -0.047 0.000 1.257 121 H CB 1.786 31.537 29.762 -0.017 0.000 1.552 121 H HN 0.385 nan 8.280 nan 0.000 0.522 122 I N 3.984 124.381 120.570 -0.287 0.000 2.236 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.249 122 I C 1.899 178.044 176.117 0.046 0.000 1.102 122 I CA 1.925 63.125 61.300 -0.167 0.000 1.365 122 I CB -0.052 37.748 38.000 -0.334 0.000 1.051 122 I HN 0.700 nan 8.210 nan 0.000 0.420 123 A N -0.206 122.767 122.820 0.256 0.000 2.066 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 123 A C 2.084 179.772 177.584 0.174 0.000 1.157 123 A CA 1.024 53.268 52.037 0.345 0.000 0.670 123 A CB -0.250 19.027 19.000 0.461 0.000 0.804 123 A HN 0.423 nan 8.150 nan 0.000 0.453 124 M N -0.980 118.720 119.600 0.166 0.000 2.357 124 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 124 M C 2.000 178.249 176.300 -0.086 0.000 1.095 124 M CA 1.478 56.775 55.300 -0.006 0.000 1.156 124 M CB -1.907 30.719 32.600 0.044 0.000 1.365 124 M HN 0.304 nan 8.290 nan 0.000 0.447 125 T N 0.531 115.096 114.554 0.017 0.000 2.746 125 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 125 T C 1.694 176.276 174.700 -0.196 0.000 1.039 125 T CA 1.448 63.526 62.100 -0.036 0.000 1.142 125 T CB -0.432 68.485 68.868 0.083 0.000 0.866 125 T HN 0.359 nan 8.240 nan 0.000 0.444 126 Y N 2.989 123.159 120.300 -0.218 0.000 2.070 126 Y HA -0.198 4.352 4.550 -0.000 0.000 0.279 126 Y C 2.696 178.376 175.900 -0.367 0.000 1.134 126 Y CA 1.944 59.883 58.100 -0.268 0.000 1.113 126 Y CB -1.266 37.062 38.460 -0.221 0.000 0.981 126 Y HN 0.284 nan 8.280 nan 0.000 0.487 127 T N -1.894 112.089 114.554 -0.951 0.000 2.881 127 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 127 T C 2.176 176.482 174.700 -0.657 0.000 1.068 127 T CA 1.062 62.508 62.100 -1.091 0.000 1.131 127 T CB -1.327 67.048 68.868 -0.821 0.000 0.871 127 T HN 0.454 nan 8.240 nan 0.000 0.479 128 G N 1.973 110.401 108.800 -0.621 0.000 2.434 128 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 128 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 128 G C 1.479 175.940 174.900 -0.732 0.000 1.202 128 G CA 0.681 45.324 45.100 -0.762 0.000 0.788 128 G HN 0.500 nan 8.290 nan 0.000 0.539 129 L N 0.647 121.439 121.223 -0.718 0.000 2.042 129 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 129 L C 3.109 179.808 176.870 -0.285 0.000 1.076 129 L CA 1.417 55.998 54.840 -0.431 0.000 0.749 129 L CB -0.534 41.369 42.059 -0.261 0.000 0.893 129 L HN 0.355 nan 8.230 nan 0.000 0.432 130 S N -0.941 114.561 115.700 -0.330 0.000 2.370 130 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 130 S C 2.171 176.694 174.600 -0.128 0.000 1.033 130 S CA 1.685 59.745 58.200 -0.232 0.000 1.011 130 S CB -0.329 62.583 63.200 -0.481 0.000 0.852 130 S HN 0.509 nan 8.310 nan 0.000 0.457 131 C N 0.962 120.160 119.300 -0.170 0.000 2.446 131 C HA 0.085 4.545 4.460 -0.000 0.000 0.277 131 C C 2.534 177.462 174.990 -0.102 0.000 1.275 131 C CA 0.581 59.544 59.018 -0.092 0.000 1.727 131 C CB -1.560 26.122 27.740 -0.097 0.000 2.010 131 C HN 0.594 nan 8.230 nan 0.000 0.486 132 L N 0.469 121.592 121.223 -0.167 0.000 2.012 132 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 132 L C 2.385 179.226 176.870 -0.048 0.000 1.073 132 L CA 1.724 56.491 54.840 -0.123 0.000 0.748 132 L CB -0.584 41.360 42.059 -0.192 0.000 0.891 132 L HN 0.362 nan 8.230 nan 0.000 0.431 133 I N -0.260 120.278 120.570 -0.054 0.000 2.226 133 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 133 I C 2.421 178.521 176.117 -0.028 0.000 1.100 133 I CA 1.469 62.750 61.300 -0.033 0.000 1.374 133 I CB -0.271 37.702 38.000 -0.045 0.000 1.057 133 I HN 0.209 nan 8.210 nan 0.000 0.413 134 I N 0.540 121.091 120.570 -0.032 0.000 2.286 134 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 134 I C 2.197 178.298 176.117 -0.027 0.000 1.115 134 I CA 1.444 62.725 61.300 -0.032 0.000 1.392 134 I CB -0.269 37.701 38.000 -0.049 0.000 1.065 134 I HN 0.224 nan 8.210 nan 0.000 0.418 135 L N 0.353 121.563 121.223 -0.020 0.000 2.552 135 L HA 0.076 4.415 4.340 -0.000 0.000 0.227 135 L C 1.677 178.556 176.870 0.015 0.000 1.146 135 L CA 0.760 55.599 54.840 -0.002 0.000 0.858 135 L CB -0.386 41.680 42.059 0.011 0.000 0.969 135 L HN 0.551 nan 8.230 nan 0.000 0.451 136 G N -0.230 108.577 108.800 0.012 0.000 2.194 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 136 G C 0.156 175.083 174.900 0.046 0.000 0.987 136 G CA 0.189 45.302 45.100 0.021 0.000 0.635 136 G HN 0.422 nan 8.290 nan 0.000 0.520 137 D N 0.771 121.211 120.400 0.067 0.000 2.390 137 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 137 D C 1.347 177.720 176.300 0.123 0.000 1.189 137 D CA 0.773 54.844 54.000 0.119 0.000 0.887 137 D CB 0.444 41.347 40.800 0.172 0.000 1.198 137 D HN 0.374 nan 8.370 nan 0.000 0.444 138 D N 0.941 121.440 120.400 0.164 0.000 2.402 138 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 138 D C 0.552 177.037 176.300 0.309 0.000 1.128 138 D CA -0.280 53.843 54.000 0.204 0.000 0.833 138 D CB -0.021 40.890 40.800 0.186 0.000 0.971 138 D HN 0.295 nan 8.370 nan 0.000 0.503 139 L N 0.358 121.755 121.223 0.290 0.000 4.429 139 L HA -0.303 4.037 4.340 -0.000 0.000 0.422 139 L C 1.750 178.744 176.870 0.207 0.000 1.149 139 L CA 1.073 56.099 54.840 0.310 0.000 0.972 139 L CB -2.935 39.336 42.059 0.355 0.000 2.059 139 L HN 0.363 nan 8.230 nan 0.000 0.870 140 S N -1.292 114.499 115.700 0.151 0.000 2.402 140 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 140 S C 1.671 176.254 174.600 -0.028 0.000 1.021 140 S CA 1.152 59.367 58.200 0.026 0.000 0.974 140 S CB -0.207 63.004 63.200 0.018 0.000 0.800 140 S HN 0.659 nan 8.310 nan 0.000 0.484 141 R N 0.813 121.288 120.500 -0.041 0.000 2.310 141 R HA 0.290 4.630 4.340 -0.000 0.000 0.202 141 R C -0.524 175.809 176.300 0.054 0.000 0.933 141 R CA -0.037 55.951 56.100 -0.187 0.000 1.054 141 R CB 0.028 29.869 30.300 -0.765 0.000 0.985 141 R HN 0.256 nan 8.270 nan 0.000 0.489 142 V N 2.170 122.204 119.914 0.199 0.000 2.432 142 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 142 V C 0.285 176.405 176.094 0.044 0.000 1.046 142 V CA -0.579 61.853 62.300 0.220 0.000 0.945 142 V CB 1.288 33.259 31.823 0.246 0.000 0.992 142 V HN 0.110 nan 8.190 nan 0.000 0.471 143 D N 5.096 125.499 120.400 0.005 0.000 2.545 143 D HA 0.061 4.701 4.640 -0.000 0.000 0.227 143 D C 1.332 177.606 176.300 -0.043 0.000 1.150 143 D CA 0.021 53.992 54.000 -0.048 0.000 1.046 143 D CB 0.388 41.147 40.800 -0.069 0.000 1.098 143 D HN 0.522 nan 8.370 nan 0.000 0.502 144 K N 1.301 121.661 120.400 -0.066 0.000 2.089 144 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 144 K C 1.477 178.037 176.600 -0.065 0.000 1.048 144 K CA 1.038 57.281 56.287 -0.075 0.000 0.926 144 K CB 0.244 32.648 32.500 -0.159 0.000 0.714 144 K HN 0.359 nan 8.250 nan 0.000 0.448 145 E N 0.343 120.499 120.200 -0.073 0.000 2.106 145 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 145 E C 2.038 178.611 176.600 -0.045 0.000 0.984 145 E CA 1.047 57.413 56.400 -0.058 0.000 0.806 145 E CB -0.159 29.505 29.700 -0.060 0.000 0.750 145 E HN 0.339 nan 8.360 nan 0.000 0.458 146 A N 0.845 123.637 122.820 -0.048 0.000 1.873 146 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 146 A C 2.634 180.198 177.584 -0.034 0.000 1.186 146 A CA 1.342 53.351 52.037 -0.046 0.000 0.616 146 A CB -0.905 18.058 19.000 -0.062 0.000 0.823 146 A HN 0.336 nan 8.150 nan 0.000 0.442 147 C N -0.625 118.662 119.300 -0.021 0.000 2.413 147 C HA -0.082 4.378 4.460 -0.000 0.000 0.276 147 C C 2.640 177.625 174.990 -0.008 0.000 1.236 147 C CA 1.067 60.086 59.018 0.002 0.000 1.735 147 C CB -1.571 26.195 27.740 0.043 0.000 2.031 147 C HN 0.623 nan 8.230 nan 0.000 0.474 148 L N 1.042 122.253 121.223 -0.019 0.000 2.083 148 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 148 L C 2.859 179.729 176.870 -0.000 0.000 1.083 148 L CA 1.517 56.347 54.840 -0.017 0.000 0.752 148 L CB -0.742 41.301 42.059 -0.027 0.000 0.899 148 L HN 0.354 nan 8.230 nan 0.000 0.433 149 A N 0.320 123.134 122.820 -0.009 0.000 1.898 149 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 149 A C 2.419 180.003 177.584 -0.001 0.000 1.181 149 A CA 1.665 53.697 52.037 -0.007 0.000 0.620 149 A CB -1.185 17.803 19.000 -0.019 0.000 0.819 149 A HN 0.426 nan 8.150 nan 0.000 0.442 150 G N -0.404 108.392 108.800 -0.006 0.000 2.418 150 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G C 1.588 176.499 174.900 0.018 0.000 1.158 150 G CA 0.901 45.998 45.100 -0.005 0.000 0.771 150 G HN 0.403 nan 8.290 nan 0.000 0.545 151 L N -0.113 121.128 121.223 0.029 0.000 1.989 151 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 151 L C 3.252 180.223 176.870 0.169 0.000 1.071 151 L CA 1.382 56.269 54.840 0.078 0.000 0.749 151 L CB -0.272 41.809 42.059 0.037 0.000 0.890 151 L HN 0.204 nan 8.230 nan 0.000 0.431 152 R N -0.578 119.989 120.500 0.112 0.000 2.117 152 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 152 R C 2.178 178.499 176.300 0.036 0.000 1.143 152 R CA 1.429 57.582 56.100 0.089 0.000 0.968 152 R CB -0.501 29.826 30.300 0.045 0.000 0.863 152 R HN 0.451 nan 8.270 nan 0.000 0.444 153 A N 0.803 123.638 122.820 0.025 0.000 2.070 153 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 153 A C 2.027 179.606 177.584 -0.009 0.000 1.159 153 A CA 1.036 53.072 52.037 -0.003 0.000 0.656 153 A CB -0.303 18.693 19.000 -0.007 0.000 0.800 153 A HN 0.200 nan 8.150 nan 0.000 0.453 154 L N -1.017 120.230 121.223 0.039 0.000 2.341 154 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 154 L C 1.459 178.288 176.870 -0.068 0.000 1.115 154 L CA 0.070 54.942 54.840 0.053 0.000 0.820 154 L CB -0.249 41.910 42.059 0.168 0.000 0.944 154 L HN 0.504 nan 8.230 nan 0.000 0.452 155 Q N 1.399 121.023 119.800 -0.294 0.000 2.332 155 Q HA 0.280 4.620 4.340 -0.000 0.000 0.263 155 Q C -0.525 175.234 176.000 -0.401 0.000 0.979 155 Q CA -0.057 55.272 55.803 -0.791 0.000 0.885 155 Q CB 0.867 29.021 28.738 -0.974 0.000 1.218 155 Q HN 0.237 nan 8.270 nan 0.000 0.405 156 L N 2.479 123.477 121.223 -0.375 0.000 2.448 156 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 156 L C 1.823 178.593 176.870 -0.166 0.000 1.104 156 L CA 0.058 54.778 54.840 -0.201 0.000 0.800 156 L CB 0.331 42.303 42.059 -0.145 0.000 1.241 156 L HN 0.892 nan 8.230 nan 0.000 0.472 157 E N 0.709 120.854 120.200 -0.092 0.000 2.085 157 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 157 E C 1.296 177.872 176.600 -0.039 0.000 0.994 157 E CA 1.638 58.003 56.400 -0.059 0.000 0.801 157 E CB -0.891 28.791 29.700 -0.030 0.000 0.743 157 E HN 0.882 nan 8.360 nan 0.000 0.453 158 D N -1.947 118.442 120.400 -0.018 0.000 2.378 158 D HA 0.230 4.870 4.640 -0.000 0.000 0.227 158 D C 1.487 177.829 176.300 0.070 0.000 1.012 158 D CA 1.187 55.223 54.000 0.060 0.000 0.905 158 D CB -0.049 40.839 40.800 0.147 0.000 0.895 158 D HN 0.862 nan 8.370 nan 0.000 0.532 159 G N -0.308 108.444 108.800 -0.079 0.000 2.234 159 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 159 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 159 G C 0.564 175.284 174.900 -0.300 0.000 0.997 159 G CA 0.439 45.470 45.100 -0.116 0.000 0.623 159 G HN 0.840 nan 8.290 nan 0.000 0.514 160 S N -0.176 115.219 115.700 -0.509 0.000 2.652 160 S HA 0.818 5.288 4.470 -0.000 0.000 0.267 160 S C -0.142 174.224 174.600 -0.391 0.000 1.201 160 S CA -0.284 57.544 58.200 -0.620 0.000 0.996 160 S CB 1.238 63.753 63.200 -1.141 0.000 1.054 160 S HN 0.571 nan 8.310 nan 0.000 0.561 161 F N -1.380 118.488 119.950 -0.137 0.000 2.593 161 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 161 F C 0.320 176.173 175.800 0.089 0.000 1.060 161 F CA -1.031 56.960 58.000 -0.015 0.000 0.940 161 F CB 1.442 40.454 39.000 0.019 0.000 1.268 161 F HN 0.666 nan 8.300 nan 0.000 0.475 162 C N 0.368 119.779 119.300 0.186 0.000 2.354 162 C HA 0.709 5.169 4.460 -0.000 0.000 0.381 162 C C 1.454 176.247 174.990 -0.328 0.000 1.240 162 C CA -0.038 59.005 59.018 0.042 0.000 2.089 162 C CB 1.367 29.101 27.740 -0.010 0.000 2.234 162 C HN 0.972 nan 8.230 nan 0.000 0.544 163 A N 0.281 122.697 122.820 -0.674 0.000 1.997 163 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 163 A C 0.585 177.762 177.584 -0.679 0.000 1.178 163 A CA 1.143 52.494 52.037 -1.142 0.000 0.698 163 A CB -0.177 17.889 19.000 -1.558 0.000 0.842 163 A HN 1.248 nan 8.150 nan 0.000 0.458 164 V N -4.908 114.793 119.914 -0.355 0.000 3.007 164 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 164 V C -2.382 173.663 176.094 -0.081 0.000 1.120 164 V CA -1.629 60.569 62.300 -0.171 0.000 0.980 164 V CB 1.795 33.577 31.823 -0.068 0.000 1.033 164 V HN 0.061 nan 8.190 nan 0.000 0.429 165 P HA -0.099 nan 4.420 nan 0.000 0.220 165 P C 0.920 178.219 177.300 -0.003 0.000 1.148 165 P CA 1.349 64.435 63.100 -0.024 0.000 0.803 165 P CB 0.406 32.093 31.700 -0.022 0.000 0.782 166 E N -0.126 120.086 120.200 0.019 0.000 2.409 166 E HA 0.213 4.563 4.350 -0.000 0.000 0.198 166 E C 1.138 177.764 176.600 0.043 0.000 1.024 166 E CA 0.873 57.302 56.400 0.049 0.000 0.861 166 E CB -0.674 29.085 29.700 0.099 0.000 0.788 166 E HN 0.370 nan 8.360 nan 0.000 0.521 167 G N -0.515 108.299 108.800 0.023 0.000 2.640 167 G HA2 0.248 4.208 3.960 -0.000 0.000 0.686 167 G HA3 0.248 4.208 3.960 -0.000 0.000 0.686 167 G C -0.341 174.581 174.900 0.036 0.000 1.229 167 G CA -0.492 44.624 45.100 0.027 0.000 0.796 167 G HN 0.646 nan 8.290 nan 0.000 0.654 168 S N -0.443 115.285 115.700 0.047 0.000 2.660 168 S HA 0.718 5.188 4.470 -0.000 0.000 0.264 168 S C -0.454 174.217 174.600 0.119 0.000 1.131 168 S CA 0.118 58.368 58.200 0.084 0.000 0.846 168 S CB 1.342 64.583 63.200 0.068 0.000 1.151 168 S HN 2.078 nan 8.310 nan 0.000 0.486 169 E N 1.346 121.650 120.200 0.173 0.000 2.392 169 E HA 0.304 4.654 4.350 -0.000 0.000 0.256 169 E C -0.816 175.931 176.600 0.244 0.000 1.145 169 E CA -0.428 56.072 56.400 0.168 0.000 0.929 169 E CB 0.109 29.897 29.700 0.147 0.000 0.998 169 E HN 0.760 nan 8.360 nan 0.000 0.442 170 N N 0.691 119.489 118.700 0.164 0.000 2.295 170 N HA 0.359 5.099 4.740 -0.000 0.000 0.293 170 N C -1.449 174.097 175.510 0.060 0.000 1.040 170 N CA -0.549 52.606 53.050 0.174 0.000 0.840 170 N CB 2.045 40.584 38.487 0.086 0.000 1.468 170 N HN 0.613 nan 8.380 nan 0.000 0.478 171 D N 0.087 120.478 120.400 -0.015 0.000 2.779 171 D HA 0.143 4.783 4.640 -0.000 0.000 0.331 171 D C 0.672 176.949 176.300 -0.039 0.000 1.331 171 D CA -0.674 53.311 54.000 -0.024 0.000 0.866 171 D CB 0.500 41.255 40.800 -0.076 0.000 1.409 171 D HN 0.197 nan 8.370 nan 0.000 0.486 172 M N 0.086 119.744 119.600 0.097 0.000 2.195 172 M HA 0.010 4.490 4.480 -0.000 0.000 0.260 172 M C 1.814 178.124 176.300 0.017 0.000 1.066 172 M CA 1.790 57.165 55.300 0.125 0.000 1.089 172 M CB -0.379 32.290 32.600 0.115 0.000 1.377 172 M HN 0.462 nan 8.290 nan 0.000 0.411 173 R N -1.302 119.104 120.500 -0.156 0.000 2.096 173 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 173 R C 2.064 178.386 176.300 0.037 0.000 1.139 173 R CA 2.076 58.082 56.100 -0.157 0.000 0.952 173 R CB -0.718 29.317 30.300 -0.442 0.000 0.854 173 R HN 0.436 nan 8.270 nan 0.000 0.436 174 F N -0.401 119.592 119.950 0.071 0.000 2.456 174 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 174 F C 2.242 177.969 175.800 -0.122 0.000 1.104 174 F CA -0.147 57.851 58.000 -0.003 0.000 1.435 174 F CB 0.019 39.038 39.000 0.033 0.000 1.078 174 F HN -0.165 nan 8.300 nan 0.000 0.546 175 V N -0.356 119.643 119.914 0.142 0.000 2.358 175 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 175 V C 2.041 178.129 176.094 -0.009 0.000 1.047 175 V CA 1.760 64.107 62.300 0.079 0.000 1.035 175 V CB -0.724 31.224 31.823 0.208 0.000 0.658 175 V HN 0.387 nan 8.190 nan 0.000 0.452 176 Y N 0.223 120.490 120.300 -0.056 0.000 2.224 176 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 176 Y C 2.518 178.284 175.900 -0.223 0.000 1.146 176 Y CA 1.644 59.685 58.100 -0.099 0.000 1.182 176 Y CB -0.690 37.745 38.460 -0.043 0.000 0.983 176 Y HN 0.244 nan 8.280 nan 0.000 0.524 177 C N 0.313 119.438 119.300 -0.292 0.000 2.432 177 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 177 C C 3.079 177.782 174.990 -0.478 0.000 1.249 177 C CA 1.222 59.958 59.018 -0.471 0.000 1.725 177 C CB -1.741 25.942 27.740 -0.095 0.000 2.028 177 C HN 0.738 nan 8.230 nan 0.000 0.477 178 A N 0.476 122.985 122.820 -0.519 0.000 1.883 178 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 178 A C 2.261 179.594 177.584 -0.419 0.000 1.186 178 A CA 2.411 54.069 52.037 -0.632 0.000 0.624 178 A CB -0.885 17.271 19.000 -1.407 0.000 0.822 178 A HN 0.563 nan 8.150 nan 0.000 0.444 179 S N -0.905 114.609 115.700 -0.309 0.000 2.370 179 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 179 S C 1.951 176.373 174.600 -0.296 0.000 1.033 179 S CA 1.487 59.616 58.200 -0.118 0.000 1.011 179 S CB -0.745 62.491 63.200 0.059 0.000 0.852 179 S HN 0.717 nan 8.310 nan 0.000 0.457 180 C N 1.226 120.240 119.300 -0.476 0.000 2.429 180 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 180 C C 2.446 177.311 174.990 -0.208 0.000 1.262 180 C CA 0.213 58.991 59.018 -0.400 0.000 1.733 180 C CB -1.359 25.939 27.740 -0.736 0.000 2.010 180 C HN 0.547 nan 8.230 nan 0.000 0.483 181 I N 0.032 120.450 120.570 -0.253 0.000 2.142 181 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 181 I C 2.608 178.572 176.117 -0.256 0.000 1.078 181 I CA 1.489 62.684 61.300 -0.176 0.000 1.343 181 I CB -0.579 37.319 38.000 -0.169 0.000 1.046 181 I HN 0.355 nan 8.210 nan 0.000 0.405 182 C N -0.159 118.863 119.300 -0.464 0.000 2.413 182 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 182 C C 2.809 177.282 174.990 -0.862 0.000 1.248 182 C CA 0.859 59.407 59.018 -0.783 0.000 1.742 182 C CB -1.062 25.894 27.740 -1.306 0.000 2.017 182 C HN 0.511 nan 8.230 nan 0.000 0.481 183 Y N 0.894 120.710 120.300 -0.807 0.000 2.145 183 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 183 Y C 2.501 178.360 175.900 -0.068 0.000 1.145 183 Y CA 1.822 59.723 58.100 -0.330 0.000 1.148 183 Y CB -0.373 38.043 38.460 -0.074 0.000 0.981 183 Y HN 0.241 nan 8.280 nan 0.000 0.507 184 M N -0.605 119.064 119.600 0.116 0.000 2.175 184 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 184 M C 1.694 178.145 176.300 0.252 0.000 1.063 184 M CA 1.435 56.834 55.300 0.165 0.000 1.119 184 M CB -0.259 32.407 32.600 0.109 0.000 1.377 184 M HN 0.244 nan 8.290 nan 0.000 0.415 185 L N 0.032 121.324 121.223 0.116 0.000 2.627 185 L HA 0.016 4.356 4.340 -0.000 0.000 0.233 185 L C 0.399 177.350 176.870 0.134 0.000 1.144 185 L CA -0.170 54.792 54.840 0.203 0.000 0.892 185 L CB -0.999 41.073 42.059 0.021 0.000 1.039 185 L HN 0.448 nan 8.230 nan 0.000 0.442 186 N N 2.122 120.759 118.700 -0.105 0.000 2.707 186 N HA -0.275 4.465 4.740 -0.000 0.000 0.253 186 N C -0.420 174.979 175.510 -0.185 0.000 0.998 186 N CA 0.422 53.253 53.050 -0.366 0.000 0.751 186 N CB -0.771 37.188 38.487 -0.881 0.000 0.920 186 N HN 0.463 nan 8.380 nan 0.000 0.539 187 N N 0.082 118.637 118.700 -0.243 0.000 2.616 187 N HA 0.142 4.882 4.740 -0.000 0.000 0.281 187 N C -0.906 174.476 175.510 -0.212 0.000 1.145 187 N CA -0.549 52.431 53.050 -0.116 0.000 0.919 187 N CB 0.091 38.535 38.487 -0.071 0.000 1.509 187 N HN 0.283 nan 8.380 nan 0.000 0.537 188 W N 2.059 123.363 121.300 0.007 0.000 3.400 188 W HA 0.162 4.822 4.660 -0.000 0.000 0.347 188 W C 1.842 178.379 176.519 0.031 0.000 1.218 188 W CA -0.163 57.198 57.345 0.026 0.000 1.837 188 W CB 0.081 29.560 29.460 0.031 0.000 1.067 188 W HN 0.639 nan 8.180 nan 0.000 0.701 189 S N -1.374 114.409 115.700 0.139 0.000 2.555 189 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 189 S C 1.957 176.610 174.600 0.088 0.000 0.978 189 S CA 0.831 59.093 58.200 0.103 0.000 0.934 189 S CB -0.391 62.842 63.200 0.055 0.000 0.766 189 S HN 0.273 nan 8.310 nan 0.000 0.533 190 G N 1.403 110.245 108.800 0.070 0.000 2.598 190 G HA2 0.289 4.249 3.960 -0.000 0.000 0.215 190 G HA3 0.289 4.249 3.960 -0.000 0.000 0.215 190 G C 0.397 175.400 174.900 0.172 0.000 1.131 190 G CA 0.601 45.742 45.100 0.068 0.000 0.785 190 G HN 0.746 nan 8.290 nan 0.000 0.539 191 M N -2.290 117.446 119.600 0.228 0.000 2.622 191 M HA 0.482 4.962 4.480 -0.000 0.000 0.276 191 M C -2.105 174.322 176.300 0.213 0.000 1.265 191 M CA -1.021 54.462 55.300 0.304 0.000 0.850 191 M CB 2.211 35.115 32.600 0.506 0.000 1.720 191 M HN -0.190 nan 8.290 nan 0.000 0.465 192 D N 2.283 122.769 120.400 0.142 0.000 2.494 192 D HA 0.225 4.865 4.640 -0.000 0.000 0.217 192 D C 0.654 177.015 176.300 0.102 0.000 1.153 192 D CA -0.149 53.901 54.000 0.083 0.000 0.954 192 D CB 0.901 41.712 40.800 0.018 0.000 1.034 192 D HN 0.874 nan 8.370 nan 0.000 0.518 193 M N 3.411 123.084 119.600 0.121 0.000 2.143 193 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 193 M C 1.882 178.204 176.300 0.037 0.000 1.071 193 M CA 1.559 56.913 55.300 0.090 0.000 1.088 193 M CB 0.131 32.739 32.600 0.013 0.000 1.360 193 M HN 0.223 nan 8.290 nan 0.000 0.404 194 K N 0.222 120.632 120.400 0.016 0.000 2.026 194 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 194 K C 1.750 178.358 176.600 0.012 0.000 1.048 194 K CA 1.729 58.015 56.287 -0.002 0.000 0.929 194 K CB -0.030 32.465 32.500 -0.007 0.000 0.713 194 K HN 0.416 nan 8.250 nan 0.000 0.439 195 K N -0.068 120.346 120.400 0.022 0.000 2.097 195 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 195 K C 2.183 178.824 176.600 0.069 0.000 1.050 195 K CA 1.021 57.324 56.287 0.027 0.000 0.938 195 K CB -0.090 32.406 32.500 -0.007 0.000 0.718 195 K HN 0.170 nan 8.250 nan 0.000 0.442 196 A N 1.815 124.692 122.820 0.095 0.000 1.877 196 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 196 A C 2.144 179.824 177.584 0.160 0.000 1.186 196 A CA 1.236 53.377 52.037 0.173 0.000 0.620 196 A CB -0.604 18.547 19.000 0.252 0.000 0.822 196 A HN 0.158 nan 8.150 nan 0.000 0.443 197 I N -0.542 120.074 120.570 0.075 0.000 2.208 197 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 197 I C 2.847 178.961 176.117 -0.005 0.000 1.097 197 I CA 1.521 62.824 61.300 0.004 0.000 1.363 197 I CB -0.267 37.698 38.000 -0.060 0.000 1.051 197 I HN 0.441 nan 8.210 nan 0.000 0.413 198 S N 0.183 115.896 115.700 0.021 0.000 2.370 198 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 198 S C 2.180 176.805 174.600 0.041 0.000 1.033 198 S CA 1.438 59.645 58.200 0.013 0.000 1.011 198 S CB -0.466 62.750 63.200 0.026 0.000 0.852 198 S HN 0.490 nan 8.310 nan 0.000 0.457 199 Y N 1.886 122.185 120.300 -0.002 0.000 2.128 199 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 199 Y C 1.957 177.869 175.900 0.021 0.000 1.154 199 Y CA 1.932 60.041 58.100 0.015 0.000 1.149 199 Y CB -0.407 38.075 38.460 0.037 0.000 0.976 199 Y HN 0.310 nan 8.280 nan 0.000 0.505 200 I N -0.292 120.346 120.570 0.114 0.000 2.226 200 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 200 I C 2.555 178.674 176.117 0.004 0.000 1.100 200 I CA 1.465 62.800 61.300 0.057 0.000 1.374 200 I CB -0.475 37.582 38.000 0.094 0.000 1.057 200 I HN 0.179 nan 8.210 nan 0.000 0.413 201 R N 0.798 121.273 120.500 -0.041 0.000 2.073 201 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 201 R C 2.349 178.639 176.300 -0.016 0.000 1.134 201 R CA 1.235 57.331 56.100 -0.007 0.000 0.952 201 R CB -0.267 29.979 30.300 -0.090 0.000 0.850 201 R HN 0.352 nan 8.270 nan 0.000 0.433 202 R N 0.451 120.891 120.500 -0.099 0.000 2.293 202 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 202 R C 2.009 178.195 176.300 -0.190 0.000 1.091 202 R CA 1.337 57.357 56.100 -0.134 0.000 1.004 202 R CB -0.091 30.113 30.300 -0.160 0.000 0.865 202 R HN 0.244 nan 8.270 nan 0.000 0.469 203 S N -0.269 115.295 115.700 -0.227 0.000 2.548 203 S HA 0.037 4.507 4.470 -0.000 0.000 0.215 203 S C 0.871 175.372 174.600 -0.165 0.000 0.976 203 S CA -0.379 57.680 58.200 -0.234 0.000 0.908 203 S CB 0.042 63.075 63.200 -0.278 0.000 0.781 203 S HN 0.187 nan 8.310 nan 0.000 0.519 204 M N 3.095 122.628 119.600 -0.112 0.000 2.238 204 M HA 0.249 4.729 4.480 -0.000 0.000 0.350 204 M C 0.328 176.531 176.300 -0.161 0.000 1.321 204 M CA 0.000 55.210 55.300 -0.150 0.000 1.097 204 M CB 0.838 33.389 32.600 -0.081 0.000 1.713 204 M HN 0.328 nan 8.290 nan 0.000 0.455 205 S N 3.382 118.929 115.700 -0.255 0.000 2.681 205 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 205 S C 0.707 175.172 174.600 -0.225 0.000 1.209 205 S CA -0.484 57.563 58.200 -0.254 0.000 0.988 205 S CB 0.531 63.479 63.200 -0.419 0.000 1.006 205 S HN 0.744 nan 8.310 nan 0.000 0.558 206 Y N 0.737 121.000 120.300 -0.062 0.000 2.421 206 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 206 Y C 1.452 177.341 175.900 -0.018 0.000 1.136 206 Y CA 1.298 59.378 58.100 -0.033 0.000 1.255 206 Y CB -0.769 37.682 38.460 -0.016 0.000 0.991 206 Y HN 0.642 nan 8.280 nan 0.000 0.552 207 D N -1.338 118.639 120.400 -0.705 0.000 2.339 207 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 207 D C 0.222 176.429 176.300 -0.156 0.000 1.050 207 D CA 0.441 54.248 54.000 -0.322 0.000 0.856 207 D CB -0.561 40.040 40.800 -0.331 0.000 0.922 207 D HN 0.391 nan 8.370 nan 0.000 0.518 208 N N -1.168 117.366 118.700 -0.276 0.000 2.984 208 N HA -0.094 4.646 4.740 -0.000 0.000 0.227 208 N C 0.663 175.855 175.510 -0.530 0.000 0.903 208 N CA 1.205 54.087 53.050 -0.280 0.000 0.995 208 N CB -1.547 36.880 38.487 -0.101 0.000 1.065 208 N HN 0.494 nan 8.380 nan 0.000 0.585 209 G N -0.184 107.987 108.800 -1.048 0.000 2.557 209 G HA2 0.610 4.570 3.960 -0.000 0.000 0.292 209 G HA3 0.610 4.570 3.960 -0.000 0.000 0.292 209 G C -0.302 174.069 174.900 -0.881 0.000 1.237 209 G CA -0.346 43.799 45.100 -1.592 0.000 0.978 209 G HN 0.033 nan 8.290 nan 0.000 0.498 210 L N 0.145 120.934 121.223 -0.724 0.000 2.325 210 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 210 L C 0.749 177.429 176.870 -0.317 0.000 1.023 210 L CA -0.648 53.957 54.840 -0.392 0.000 0.811 210 L CB 1.285 43.200 42.059 -0.240 0.000 1.249 210 L HN 0.715 nan 8.230 nan 0.000 0.431 211 A N 1.767 124.456 122.820 -0.219 0.000 2.284 211 A HA 0.529 4.849 4.320 -0.000 0.000 0.317 211 A C 0.707 178.236 177.584 -0.091 0.000 1.120 211 A CA -0.355 51.597 52.037 -0.141 0.000 0.900 211 A CB 0.702 19.627 19.000 -0.126 0.000 1.319 211 A HN 0.685 nan 8.150 nan 0.000 0.494 212 Q N -0.592 119.170 119.800 -0.063 0.000 2.291 212 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 212 Q C 0.743 176.775 176.000 0.053 0.000 0.976 212 Q CA 1.396 57.185 55.803 -0.023 0.000 0.875 212 Q CB -0.052 28.652 28.738 -0.056 0.000 0.927 212 Q HN 0.917 nan 8.270 nan 0.000 0.450 213 G N -1.455 107.328 108.800 -0.027 0.000 2.576 213 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 213 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 213 G C -1.559 173.254 174.900 -0.145 0.000 1.442 213 G CA -0.392 44.659 45.100 -0.081 0.000 0.792 213 G HN 0.136 nan 8.290 nan 0.000 0.491 214 A N -0.765 121.936 122.820 -0.199 0.000 2.567 214 A HA 0.525 4.845 4.320 -0.000 0.000 0.240 214 A C 1.757 179.307 177.584 -0.057 0.000 1.053 214 A CA 1.804 53.762 52.037 -0.132 0.000 0.755 214 A CB -0.318 18.610 19.000 -0.119 0.000 0.978 214 A HN 2.851 nan 8.150 nan 0.000 0.507 215 G N 0.883 109.660 108.800 -0.039 0.000 2.284 215 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.247 215 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.247 215 G C 0.181 175.087 174.900 0.010 0.000 1.012 215 G CA 0.363 45.463 45.100 0.000 0.000 0.618 215 G HN 0.782 nan 8.290 nan 0.000 0.521 216 L N 1.381 122.595 121.223 -0.015 0.000 2.475 216 L HA 0.471 4.811 4.340 -0.000 0.000 0.253 216 L C 1.062 177.921 176.870 -0.018 0.000 1.198 216 L CA -0.551 54.284 54.840 -0.009 0.000 0.814 216 L CB 0.580 42.626 42.059 -0.022 0.000 1.134 216 L HN 0.487 nan 8.230 nan 0.000 0.478 217 E N 0.455 120.656 120.200 0.002 0.000 2.366 217 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 217 E C -0.302 176.279 176.600 -0.032 0.000 1.015 217 E CA -0.403 56.000 56.400 0.004 0.000 0.906 217 E CB 0.651 30.380 29.700 0.048 0.000 0.979 217 E HN 0.634 nan 8.360 nan 0.000 0.443 218 S N 4.572 120.199 115.700 -0.121 0.000 2.568 218 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 218 S C -0.172 174.414 174.600 -0.023 0.000 1.338 218 S CA -0.425 57.624 58.200 -0.252 0.000 1.045 218 S CB 0.854 63.668 63.200 -0.645 0.000 0.873 218 S HN 0.677 nan 8.310 nan 0.000 0.516 219 H N 0.547 119.513 119.070 -0.173 0.000 2.961 219 H HA 0.370 4.926 4.556 -0.000 0.000 0.371 219 H C 1.145 176.531 175.328 0.097 0.000 1.190 219 H CA -0.046 56.023 56.048 0.035 0.000 1.138 219 H CB 1.602 31.347 29.762 -0.027 0.000 1.816 219 H HN 0.718 nan 8.280 nan 0.000 0.551 220 G N 1.476 110.144 108.800 -0.220 0.000 2.442 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 220 G C 1.442 176.416 174.900 0.123 0.000 1.141 220 G CA 0.851 45.977 45.100 0.042 0.000 0.763 220 G HN 0.652 nan 8.290 nan 0.000 0.554 221 G N 0.903 109.804 108.800 0.170 0.000 2.404 221 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 221 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 221 G C 2.228 177.077 174.900 -0.085 0.000 1.174 221 G CA 1.828 46.807 45.100 -0.203 0.000 0.780 221 G HN 0.664 nan 8.290 nan 0.000 0.537 222 S N -0.047 115.674 115.700 0.034 0.000 2.406 222 S HA -0.073 4.396 4.470 -0.000 0.000 0.228 222 S C 2.205 176.783 174.600 -0.037 0.000 1.020 222 S CA 1.823 60.004 58.200 -0.031 0.000 0.965 222 S CB -0.589 62.586 63.200 -0.042 0.000 0.798 222 S HN 0.242 nan 8.310 nan 0.000 0.488 223 T N 1.928 116.462 114.554 -0.033 0.000 2.777 223 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 223 T C 1.247 175.944 174.700 -0.005 0.000 1.040 223 T CA 1.329 63.386 62.100 -0.072 0.000 1.141 223 T CB -0.522 68.285 68.868 -0.102 0.000 0.868 223 T HN 0.502 nan 8.240 nan 0.000 0.444 224 F N 1.554 121.475 119.950 -0.049 0.000 2.075 224 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 224 F C 2.412 178.153 175.800 -0.098 0.000 1.113 224 F CA 0.713 58.683 58.000 -0.049 0.000 1.218 224 F CB -0.894 38.119 39.000 0.022 0.000 0.984 224 F HN 0.150 nan 8.300 nan 0.000 0.472 225 C N 1.034 120.175 119.300 -0.265 0.000 2.413 225 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 225 C C 3.102 177.998 174.990 -0.157 0.000 1.248 225 C CA 1.281 60.102 59.018 -0.328 0.000 1.742 225 C CB -1.984 25.709 27.740 -0.078 0.000 2.017 225 C HN 0.749 nan 8.230 nan 0.000 0.481 226 G N 0.681 109.434 108.800 -0.077 0.000 2.434 226 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 226 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 226 G C 1.374 176.274 174.900 0.000 0.000 1.202 226 G CA 0.797 45.904 45.100 0.012 0.000 0.788 226 G HN 0.363 nan 8.290 nan 0.000 0.539 227 I N 2.047 122.585 120.570 -0.053 0.000 2.226 227 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 227 I C 3.263 179.324 176.117 -0.092 0.000 1.100 227 I CA 1.275 62.557 61.300 -0.029 0.000 1.374 227 I CB -1.376 36.598 38.000 -0.044 0.000 1.057 227 I HN 0.264 nan 8.210 nan 0.000 0.413 228 A N 0.268 122.913 122.820 -0.292 0.000 1.933 228 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 228 A C 2.600 180.187 177.584 0.004 0.000 1.175 228 A CA 1.985 53.875 52.037 -0.245 0.000 0.628 228 A CB -0.706 17.869 19.000 -0.708 0.000 0.814 228 A HN 0.414 nan 8.150 nan 0.000 0.444 229 S N -0.022 115.713 115.700 0.059 0.000 2.356 229 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 229 S C 1.848 176.503 174.600 0.091 0.000 1.032 229 S CA 1.511 59.791 58.200 0.133 0.000 1.005 229 S CB -0.492 62.797 63.200 0.149 0.000 0.867 229 S HN 0.521 nan 8.310 nan 0.000 0.449 230 L N 0.690 121.943 121.223 0.050 0.000 2.042 230 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 230 L C 2.632 179.511 176.870 0.014 0.000 1.076 230 L CA 0.975 55.823 54.840 0.013 0.000 0.749 230 L CB -0.801 41.271 42.059 0.021 0.000 0.893 230 L HN 0.431 nan 8.230 nan 0.000 0.432 231 C N -0.536 118.785 119.300 0.035 0.000 2.429 231 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 231 C C 2.660 177.695 174.990 0.075 0.000 1.262 231 C CA 0.192 59.238 59.018 0.047 0.000 1.733 231 C CB -0.755 27.012 27.740 0.045 0.000 2.010 231 C HN 0.398 nan 8.230 nan 0.000 0.483 232 L N 0.200 121.477 121.223 0.090 0.000 2.131 232 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 232 L C 2.308 179.358 176.870 0.300 0.000 1.092 232 L CA 1.815 56.749 54.840 0.158 0.000 0.759 232 L CB -0.692 41.464 42.059 0.162 0.000 0.903 232 L HN 0.377 nan 8.230 nan 0.000 0.435 233 M N -1.631 117.978 119.600 0.015 0.000 2.558 233 M HA 0.194 4.674 4.480 -0.000 0.000 0.255 233 M C 1.176 177.341 176.300 -0.225 0.000 1.113 233 M CA 0.707 55.757 55.300 -0.417 0.000 1.097 233 M CB -0.105 32.215 32.600 -0.467 0.000 1.426 233 M HN 0.315 nan 8.290 nan 0.000 0.488 234 G N 2.147 110.918 108.800 -0.048 0.000 2.298 234 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.287 234 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.287 234 G C 0.246 175.113 174.900 -0.056 0.000 1.075 234 G CA 0.219 45.309 45.100 -0.016 0.000 0.960 234 G HN 0.537 nan 8.290 nan 0.000 0.502 235 K N -0.727 119.635 120.400 -0.064 0.000 2.644 235 K HA 0.316 4.636 4.320 -0.000 0.000 0.198 235 K C 1.995 178.563 176.600 -0.054 0.000 1.113 235 K CA -0.492 55.750 56.287 -0.075 0.000 1.073 235 K CB 0.298 32.724 32.500 -0.122 0.000 0.811 235 K HN 0.333 nan 8.250 nan 0.000 0.508 236 L N 1.513 122.733 121.223 -0.006 0.000 1.956 236 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 236 L C 1.862 178.763 176.870 0.052 0.000 1.073 236 L CA 1.841 56.709 54.840 0.046 0.000 0.762 236 L CB -0.000 42.105 42.059 0.078 0.000 0.889 236 L HN 0.322 nan 8.230 nan 0.000 0.433 237 E N -0.315 119.911 120.200 0.042 0.000 2.130 237 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 237 E C 1.887 178.495 176.600 0.014 0.000 0.998 237 E CA 1.653 58.078 56.400 0.043 0.000 0.806 237 E CB -0.263 29.455 29.700 0.031 0.000 0.738 237 E HN 0.615 nan 8.360 nan 0.000 0.459 238 E N 0.692 120.878 120.200 -0.023 0.000 2.107 238 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 238 E C 2.061 178.607 176.600 -0.091 0.000 0.982 238 E CA 0.773 57.144 56.400 -0.049 0.000 0.809 238 E CB 0.326 29.989 29.700 -0.061 0.000 0.756 238 E HN 0.025 nan 8.360 nan 0.000 0.459 239 V N 0.278 120.097 119.914 -0.159 0.000 2.535 239 V HA -0.001 4.118 4.120 -0.000 0.000 0.246 239 V C 0.700 176.545 176.094 -0.416 0.000 1.045 239 V CA 0.976 63.072 62.300 -0.341 0.000 1.058 239 V CB -0.163 31.346 31.823 -0.523 0.000 0.689 239 V HN 0.107 nan 8.190 nan 0.000 0.461 240 F N 0.422 120.363 119.950 -0.015 0.000 2.469 240 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 240 F C 0.867 176.663 175.800 -0.007 0.000 1.103 240 F CA -0.745 57.246 58.000 -0.014 0.000 0.979 240 F CB 1.596 40.587 39.000 -0.016 0.000 1.137 240 F HN -0.018 nan 8.300 nan 0.000 0.463 241 S N 1.111 116.937 115.700 0.210 0.000 2.608 241 S HA 0.053 4.523 4.470 -0.000 0.000 0.261 241 S C 1.113 175.773 174.600 0.099 0.000 1.314 241 S CA -0.420 57.848 58.200 0.113 0.000 0.992 241 S CB 1.169 64.419 63.200 0.082 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.742 120.980 120.200 0.064 0.000 2.110 242 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 242 E C 1.940 178.563 176.600 0.037 0.000 0.988 242 E CA 1.286 57.716 56.400 0.050 0.000 0.804 242 E CB -0.177 29.546 29.700 0.038 0.000 0.745 242 E HN 0.765 nan 8.360 nan 0.000 0.458 243 K N 0.423 120.844 120.400 0.034 0.000 2.057 243 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 243 K C 1.998 178.603 176.600 0.008 0.000 1.050 243 K CA 1.577 57.877 56.287 0.021 0.000 0.935 243 K CB 0.075 32.588 32.500 0.022 0.000 0.715 243 K HN 0.131 nan 8.250 nan 0.000 0.439 244 E N 0.474 120.686 120.200 0.020 0.000 2.051 244 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 244 E C 2.028 178.558 176.600 -0.116 0.000 0.991 244 E CA 1.234 57.616 56.400 -0.031 0.000 0.799 244 E CB -0.042 29.699 29.700 0.068 0.000 0.748 244 E HN 0.270 nan 8.360 nan 0.000 0.449 245 L N 0.950 122.143 121.223 -0.049 0.000 2.131 245 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 245 L C 1.975 178.825 176.870 -0.033 0.000 1.092 245 L CA 1.111 55.916 54.840 -0.058 0.000 0.759 245 L CB -0.437 41.639 42.059 0.028 0.000 0.903 245 L HN 0.199 nan 8.230 nan 0.000 0.435 246 N N -0.381 118.313 118.700 -0.009 0.000 2.142 246 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 246 N C 1.912 177.423 175.510 0.001 0.000 1.023 246 N CA 0.797 53.850 53.050 0.005 0.000 0.852 246 N CB -0.012 38.480 38.487 0.008 0.000 0.998 246 N HN 0.292 nan 8.380 nan 0.000 0.424 247 R N 0.776 121.263 120.500 -0.020 0.000 2.075 247 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 247 R C 2.176 178.475 176.300 -0.001 0.000 1.126 247 R CA 0.932 57.025 56.100 -0.012 0.000 0.963 247 R CB -0.309 29.968 30.300 -0.038 0.000 0.858 247 R HN 0.275 nan 8.270 nan 0.000 0.435 248 I N 1.099 121.624 120.570 -0.074 0.000 2.179 248 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 248 I C 2.138 178.297 176.117 0.070 0.000 1.088 248 I CA 1.457 62.715 61.300 -0.069 0.000 1.357 248 I CB -0.273 37.586 38.000 -0.234 0.000 1.051 248 I HN 0.131 nan 8.210 nan 0.000 0.409 249 K N 0.426 120.854 120.400 0.048 0.000 2.074 249 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 249 K C 2.254 178.919 176.600 0.109 0.000 1.048 249 K CA 1.580 57.921 56.287 0.090 0.000 0.926 249 K CB -0.256 32.289 32.500 0.075 0.000 0.713 249 K HN 0.071 nan 8.250 nan 0.000 0.444 250 R N 0.499 121.051 120.500 0.087 0.000 2.081 250 R HA -0.184 4.155 4.340 -0.000 0.000 0.235 250 R C 1.852 178.208 176.300 0.094 0.000 1.131 250 R CA 1.678 57.821 56.100 0.071 0.000 0.960 250 R CB -0.777 29.555 30.300 0.053 0.000 0.856 250 R HN 0.410 nan 8.270 nan 0.000 0.436 251 W N -0.270 121.010 121.300 -0.034 0.000 2.358 251 W HA -0.207 4.453 4.660 -0.000 0.000 0.303 251 W C 1.969 178.483 176.519 -0.007 0.000 1.208 251 W CA 1.633 58.954 57.345 -0.040 0.000 1.274 251 W CB -0.482 28.930 29.460 -0.080 0.000 1.138 251 W HN 0.151 nan 8.180 nan 0.000 0.515 252 C N -0.257 119.230 119.300 0.311 0.000 2.462 252 C HA -0.172 4.288 4.460 -0.000 0.000 0.278 252 C C 2.669 177.700 174.990 0.069 0.000 1.253 252 C CA 1.160 60.305 59.018 0.211 0.000 1.713 252 C CB -1.489 26.412 27.740 0.269 0.000 2.049 252 C HN 0.438 nan 8.230 nan 0.000 0.477 253 I N 0.570 121.192 120.570 0.087 0.000 2.756 253 I HA -0.152 4.018 4.170 -0.000 0.000 0.262 253 I C 1.986 178.080 176.117 -0.038 0.000 1.225 253 I CA 1.127 62.475 61.300 0.080 0.000 1.472 253 I CB -0.073 37.978 38.000 0.085 0.000 1.094 253 I HN 0.278 nan 8.210 nan 0.000 0.454 254 M N -0.185 119.339 119.600 -0.126 0.000 2.619 254 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 254 M C 1.672 177.812 176.300 -0.267 0.000 1.106 254 M CA 0.851 56.032 55.300 -0.199 0.000 1.086 254 M CB -0.818 31.645 32.600 -0.229 0.000 1.465 254 M HN 0.176 nan 8.290 nan 0.000 0.506 255 R N 0.218 120.566 120.500 -0.255 0.000 2.236 255 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 255 R C 0.882 176.898 176.300 -0.472 0.000 1.036 255 R CA 0.159 56.108 56.100 -0.251 0.000 1.001 255 R CB -0.511 29.760 30.300 -0.048 0.000 0.896 255 R HN 0.532 nan 8.270 nan 0.000 0.464 256 Q N 1.129 120.628 119.800 -0.503 0.000 2.296 256 Q HA -0.005 4.335 4.340 -0.000 0.000 0.262 256 Q C 0.216 175.864 176.000 -0.586 0.000 0.981 256 Q CA 0.067 55.353 55.803 -0.862 0.000 0.905 256 Q CB 0.909 29.118 28.738 -0.881 0.000 1.186 256 Q HN -0.034 nan 8.270 nan 0.000 0.399 257 Q N 2.659 122.115 119.800 -0.573 0.000 2.471 257 Q HA 0.124 4.464 4.340 -0.000 0.000 0.241 257 Q C 0.205 176.031 176.000 -0.290 0.000 0.886 257 Q CA 1.417 56.981 55.803 -0.398 0.000 0.953 257 Q CB 0.620 29.117 28.738 -0.401 0.000 1.108 257 Q HN 0.891 nan 8.270 nan 0.000 0.575 258 N N -1.213 117.298 118.700 -0.315 0.000 2.529 258 N HA 0.044 4.784 4.740 -0.000 0.000 0.328 258 N C 0.831 176.228 175.510 -0.189 0.000 0.606 258 N CA 0.377 53.323 53.050 -0.173 0.000 1.182 258 N CB -0.220 38.222 38.487 -0.075 0.000 1.946 258 N HN 0.090 nan 8.380 nan 0.000 1.584 259 G N -0.950 107.678 108.800 -0.287 0.000 2.695 259 G HA2 0.573 4.532 3.960 -0.000 0.000 0.213 259 G HA3 0.573 4.532 3.960 -0.000 0.000 0.213 259 G C -1.447 173.273 174.900 -0.300 0.000 1.406 259 G CA -0.285 44.703 45.100 -0.188 0.000 1.049 259 G HN 0.136 nan 8.290 nan 0.000 0.573 260 Y N -0.658 119.582 120.300 -0.101 0.000 2.499 260 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 260 Y C 0.539 176.466 175.900 0.045 0.000 0.987 260 Y CA -0.868 57.200 58.100 -0.054 0.000 1.044 260 Y CB 1.812 40.314 38.460 0.071 0.000 1.245 260 Y HN 0.726 nan 8.280 nan 0.000 0.461 261 H N -1.442 117.618 119.070 -0.018 0.000 2.595 261 H HA 0.638 5.194 4.556 -0.000 0.000 0.346 261 H C 0.377 175.335 175.328 -0.617 0.000 1.181 261 H CA -0.940 55.005 56.048 -0.172 0.000 1.242 261 H CB 2.064 31.733 29.762 -0.155 0.000 1.652 261 H HN 0.822 nan 8.280 nan 0.000 0.548 262 G N 0.294 108.458 108.800 -1.059 0.000 2.838 262 G HA2 0.139 4.099 3.960 -0.000 0.000 0.210 262 G HA3 0.139 4.099 3.960 -0.000 0.000 0.210 262 G C 0.339 174.759 174.900 -0.800 0.000 1.153 262 G CA -0.259 43.957 45.100 -1.474 0.000 0.778 262 G HN 0.551 nan 8.290 nan 0.000 0.539 263 R N -0.678 119.383 120.500 -0.731 0.000 2.643 263 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 263 R C -3.147 172.634 176.300 -0.865 0.000 1.037 263 R CA -1.819 53.976 56.100 -0.509 0.000 0.894 263 R CB 1.850 32.033 30.300 -0.195 0.000 1.238 263 R HN -0.143 nan 8.270 nan 0.000 0.459 264 P HA -0.017 nan 4.420 nan 0.000 0.265 264 P C -0.689 176.459 177.300 -0.254 0.000 1.187 264 P CA 0.504 63.388 63.100 -0.360 0.000 0.766 264 P CB 0.258 31.874 31.700 -0.140 0.000 0.820 265 N N -1.044 117.596 118.700 -0.100 0.000 2.747 265 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 265 N C -0.426 175.058 175.510 -0.042 0.000 1.107 265 N CA 0.818 53.848 53.050 -0.033 0.000 0.707 265 N CB -0.628 37.846 38.487 -0.023 0.000 1.054 265 N HN 0.374 nan 8.380 nan 0.000 0.555 266 K N 0.254 120.606 120.400 -0.080 0.000 2.375 266 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 266 K C -2.463 174.207 176.600 0.117 0.000 0.942 266 K CA -1.675 54.603 56.287 -0.014 0.000 0.806 266 K CB 1.782 34.228 32.500 -0.091 0.000 1.227 266 K HN -0.128 nan 8.250 nan 0.000 0.430 267 P HA 0.001 nan 4.420 nan 0.000 0.269 267 P C 0.259 177.698 177.300 0.231 0.000 1.209 267 P CA -0.411 62.752 63.100 0.104 0.000 0.776 267 P CB 0.459 32.152 31.700 -0.011 0.000 0.876 268 V N -0.894 119.091 119.914 0.118 0.000 3.096 268 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 268 V C 0.136 176.471 176.094 0.402 0.000 1.088 268 V CA 0.066 62.435 62.300 0.117 0.000 1.129 268 V CB 0.418 32.049 31.823 -0.320 0.000 1.014 268 V HN 0.627 nan 8.190 nan 0.000 0.486 269 D N 1.162 121.840 120.400 0.463 0.000 2.970 269 D HA 0.281 4.920 4.640 -0.000 0.000 0.230 269 D C 0.800 177.377 176.300 0.463 0.000 1.276 269 D CA -0.054 54.267 54.000 0.535 0.000 0.910 269 D CB 2.325 43.446 40.800 0.536 0.000 1.590 269 D HN 0.669 nan 8.370 nan 0.000 0.551 270 T N 1.869 116.744 114.554 0.535 0.000 2.653 270 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 270 T C 2.026 176.813 174.700 0.145 0.000 1.037 270 T CA 2.397 64.741 62.100 0.407 0.000 1.159 270 T CB -0.608 68.450 68.868 0.316 0.000 0.859 270 T HN 0.780 nan 8.240 nan 0.000 0.449 271 C N 0.412 119.716 119.300 0.007 0.000 2.409 271 C HA -0.052 4.408 4.460 -0.000 0.000 0.284 271 C C 2.210 176.966 174.990 -0.392 0.000 1.354 271 C CA -0.160 58.659 59.018 -0.332 0.000 1.787 271 C CB -2.086 25.318 27.740 -0.561 0.000 1.900 271 C HN 0.505 nan 8.230 nan 0.000 0.520 272 Y N 1.908 122.276 120.300 0.114 0.000 2.509 272 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 272 Y C 2.838 178.684 175.900 -0.092 0.000 1.133 272 Y CA 1.305 59.489 58.100 0.139 0.000 1.283 272 Y CB -0.713 37.879 38.460 0.219 0.000 1.001 272 Y HN 0.351 nan 8.280 nan 0.000 0.555 273 S N -0.420 115.289 115.700 0.015 0.000 2.442 273 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 273 S C 1.683 176.086 174.600 -0.327 0.000 1.007 273 S CA 1.204 59.305 58.200 -0.165 0.000 0.965 273 S CB -0.383 62.829 63.200 0.020 0.000 0.773 273 S HN 0.546 nan 8.310 nan 0.000 0.504 274 F N 0.097 119.778 119.950 -0.449 0.000 2.315 274 F HA 0.198 4.725 4.527 -0.000 0.000 0.284 274 F C 1.620 177.113 175.800 -0.512 0.000 1.049 274 F CA 0.086 57.755 58.000 -0.551 0.000 1.323 274 F CB -0.714 37.900 39.000 -0.643 0.000 1.113 274 F HN 0.163 nan 8.300 nan 0.000 0.544 275 W N 0.503 121.469 121.300 -0.557 0.000 2.301 275 W HA -0.266 4.394 4.660 -0.000 0.000 0.325 275 W C 2.335 178.638 176.519 -0.360 0.000 1.250 275 W CA 1.606 58.605 57.345 -0.576 0.000 1.261 275 W CB -0.958 28.385 29.460 -0.195 0.000 1.157 275 W HN -0.149 nan 8.180 nan 0.000 0.473 276 V N 0.204 120.126 119.914 0.013 0.000 2.407 276 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 276 V C 2.378 178.318 176.094 -0.257 0.000 1.041 276 V CA 1.895 64.169 62.300 -0.043 0.000 1.040 276 V CB -1.560 30.265 31.823 0.003 0.000 0.671 276 V HN 0.386 nan 8.190 nan 0.000 0.455 277 G N 0.164 108.631 108.800 -0.555 0.000 2.446 277 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 277 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 277 G C 1.759 176.249 174.900 -0.684 0.000 1.168 277 G CA 1.198 45.904 45.100 -0.657 0.000 0.771 277 G HN 0.597 nan 8.290 nan 0.000 0.551 278 A N 0.051 122.431 122.820 -0.734 0.000 1.933 278 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 278 A C 2.529 179.996 177.584 -0.196 0.000 1.175 278 A CA 2.419 54.099 52.037 -0.594 0.000 0.628 278 A CB -0.818 17.542 19.000 -1.067 0.000 0.814 278 A HN 0.313 nan 8.150 nan 0.000 0.444 279 T N 0.434 114.949 114.554 -0.064 0.000 2.777 279 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 279 T C 1.797 176.517 174.700 0.033 0.000 1.040 279 T CA 1.407 63.537 62.100 0.051 0.000 1.141 279 T CB -0.369 68.572 68.868 0.121 0.000 0.868 279 T HN 0.368 nan 8.240 nan 0.000 0.444 280 L N 0.675 121.921 121.223 0.039 0.000 2.083 280 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 280 L C 2.604 179.552 176.870 0.131 0.000 1.083 280 L CA 1.161 56.087 54.840 0.142 0.000 0.752 280 L CB -0.402 41.833 42.059 0.294 0.000 0.899 280 L HN 0.166 nan 8.230 nan 0.000 0.433 281 K N 0.837 121.242 120.400 0.009 0.000 2.026 281 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 281 K C 1.947 178.554 176.600 0.012 0.000 1.048 281 K CA 1.518 57.806 56.287 0.000 0.000 0.929 281 K CB -0.356 32.034 32.500 -0.183 0.000 0.713 281 K HN 0.163 nan 8.250 nan 0.000 0.439 282 L N 0.356 121.576 121.223 -0.004 0.000 2.191 282 L HA -0.090 4.249 4.340 -0.000 0.000 0.212 282 L C 1.791 178.684 176.870 0.038 0.000 1.103 282 L CA 0.823 55.670 54.840 0.011 0.000 0.769 282 L CB -0.258 41.806 42.059 0.008 0.000 0.908 282 L HN 0.172 nan 8.230 nan 0.000 0.438 283 L N -0.620 120.637 121.223 0.057 0.000 2.612 283 L HA 0.017 4.357 4.340 -0.000 0.000 0.230 283 L C 0.558 177.482 176.870 0.091 0.000 1.140 283 L CA -0.028 54.856 54.840 0.073 0.000 0.896 283 L CB -0.178 41.929 42.059 0.080 0.000 1.065 283 L HN 0.157 nan 8.230 nan 0.000 0.447 284 K N 0.276 120.727 120.400 0.084 0.000 3.069 284 K HA -0.199 4.121 4.320 -0.000 0.000 0.267 284 K C 0.562 177.221 176.600 0.099 0.000 1.082 284 K CA 1.119 57.454 56.287 0.081 0.000 0.782 284 K CB -1.532 31.010 32.500 0.070 0.000 1.230 284 K HN 0.644 nan 8.250 nan 0.000 0.488 285 I N -4.745 115.913 120.570 0.148 0.000 4.160 285 I HA 0.233 4.403 4.170 -0.000 0.000 0.325 285 I C 1.256 177.478 176.117 0.176 0.000 1.455 285 I CA -0.685 60.735 61.300 0.200 0.000 1.142 285 I CB 0.144 38.346 38.000 0.337 0.000 1.262 285 I HN -0.011 nan 8.210 nan 0.000 0.483 286 F N 3.434 123.405 119.950 0.036 0.000 2.216 286 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 286 F C 2.533 178.420 175.800 0.144 0.000 1.085 286 F CA 2.370 60.424 58.000 0.090 0.000 1.326 286 F CB -0.109 38.918 39.000 0.045 0.000 1.027 286 F HN 0.376 nan 8.300 nan 0.000 0.497 287 Q N -1.364 118.375 119.800 -0.101 0.000 2.297 287 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 287 Q C 1.159 176.895 176.000 -0.441 0.000 0.981 287 Q CA 1.971 57.580 55.803 -0.324 0.000 0.876 287 Q CB -1.068 27.376 28.738 -0.491 0.000 0.921 287 Q HN 0.618 nan 8.270 nan 0.000 0.446 288 Y N 2.034 122.283 120.300 -0.085 0.000 2.457 288 Y HA 0.129 4.679 4.550 -0.000 0.000 0.263 288 Y C 1.077 176.916 175.900 -0.101 0.000 1.164 288 Y CA -0.131 57.912 58.100 -0.096 0.000 1.274 288 Y CB 0.483 38.918 38.460 -0.042 0.000 1.097 288 Y HN 0.162 nan 8.280 nan 0.000 0.523 289 T N -1.873 112.671 114.554 -0.017 0.000 2.824 289 T HA 0.079 4.429 4.350 -0.000 0.000 0.277 289 T C 0.042 174.746 174.700 0.008 0.000 0.975 289 T CA -0.974 61.124 62.100 -0.003 0.000 0.966 289 T CB 1.191 70.039 68.868 -0.034 0.000 1.054 289 T HN 0.069 nan 8.240 nan 0.000 0.533 290 N N 0.527 119.250 118.700 0.038 0.000 2.406 290 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 290 N C 0.310 175.948 175.510 0.214 0.000 1.069 290 N CA -0.435 52.651 53.050 0.059 0.000 0.947 290 N CB -0.032 38.455 38.487 0.001 0.000 1.111 290 N HN 0.703 nan 8.380 nan 0.000 0.497 291 F N 1.564 121.459 119.950 -0.091 0.000 2.128 291 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 291 F C 2.017 177.824 175.800 0.010 0.000 1.100 291 F CA 0.340 58.312 58.000 -0.047 0.000 1.260 291 F CB 0.355 39.322 39.000 -0.055 0.000 1.009 291 F HN 0.436 nan 8.300 nan 0.000 0.476 292 E N 1.050 121.377 120.200 0.212 0.000 2.058 292 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 292 E C 1.905 178.569 176.600 0.106 0.000 0.997 292 E CA 1.279 57.757 56.400 0.130 0.000 0.801 292 E CB -0.526 29.226 29.700 0.086 0.000 0.746 292 E HN 0.449 nan 8.360 nan 0.000 0.450 293 K N 0.681 121.133 120.400 0.087 0.000 2.147 293 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 293 K C 2.010 178.681 176.600 0.117 0.000 1.049 293 K CA 1.128 57.461 56.287 0.076 0.000 0.936 293 K CB -0.152 32.362 32.500 0.023 0.000 0.722 293 K HN -0.008 nan 8.250 nan 0.000 0.446 294 N N 1.817 120.593 118.700 0.126 0.000 2.080 294 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 294 N C 1.777 177.403 175.510 0.192 0.000 1.036 294 N CA 1.330 54.496 53.050 0.192 0.000 0.846 294 N CB -0.052 38.588 38.487 0.255 0.000 1.015 294 N HN 0.067 nan 8.380 nan 0.000 0.423 295 R N 0.036 120.612 120.500 0.126 0.000 2.091 295 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 295 R C 1.464 177.831 176.300 0.112 0.000 1.136 295 R CA 1.622 57.775 56.100 0.089 0.000 0.959 295 R CB -0.224 30.115 30.300 0.066 0.000 0.856 295 R HN 0.272 nan 8.270 nan 0.000 0.437 296 N N -0.198 118.574 118.700 0.120 0.000 2.120 296 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 296 N C 1.420 176.996 175.510 0.110 0.000 1.024 296 N CA 1.348 54.463 53.050 0.108 0.000 0.852 296 N CB -0.590 37.956 38.487 0.098 0.000 1.003 296 N HN 0.316 nan 8.380 nan 0.000 0.424 297 Y N 1.682 122.036 120.300 0.089 0.000 2.114 297 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 297 Y C 2.172 178.159 175.900 0.145 0.000 1.143 297 Y CA 1.356 59.521 58.100 0.108 0.000 1.135 297 Y CB -0.477 38.044 38.460 0.103 0.000 0.980 297 Y HN -0.035 nan 8.280 nan 0.000 0.499 298 I N -0.039 120.591 120.570 0.101 0.000 2.151 298 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 298 I C 2.379 178.577 176.117 0.135 0.000 1.080 298 I CA 1.752 63.088 61.300 0.061 0.000 1.339 298 I CB -0.652 37.365 38.000 0.029 0.000 1.039 298 I HN 0.281 nan 8.210 nan 0.000 0.409 299 L N 0.554 121.874 121.223 0.162 0.000 2.131 299 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 299 L C 2.749 179.664 176.870 0.076 0.000 1.092 299 L CA 1.547 56.523 54.840 0.227 0.000 0.759 299 L CB -0.678 41.490 42.059 0.181 0.000 0.903 299 L HN 0.401 nan 8.230 nan 0.000 0.435 300 S N -1.386 114.289 115.700 -0.041 0.000 2.500 300 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 300 S C 1.722 176.256 174.600 -0.110 0.000 0.989 300 S CA 1.248 59.393 58.200 -0.092 0.000 0.951 300 S CB -0.694 62.425 63.200 -0.137 0.000 0.759 300 S HN 0.572 nan 8.310 nan 0.000 0.523 301 T N -1.690 112.803 114.554 -0.101 0.000 3.145 301 T HA 0.254 4.604 4.350 -0.000 0.000 0.255 301 T C 0.298 174.990 174.700 -0.013 0.000 1.039 301 T CA -0.547 61.535 62.100 -0.031 0.000 0.928 301 T CB -0.253 68.613 68.868 -0.004 0.000 1.029 301 T HN 0.480 nan 8.240 nan 0.000 0.554 302 Q N 1.696 121.434 119.800 -0.103 0.000 2.314 302 Q HA 0.105 4.445 4.340 -0.000 0.000 0.258 302 Q C -0.726 175.107 176.000 -0.278 0.000 0.954 302 Q CA -0.321 55.224 55.803 -0.430 0.000 0.890 302 Q CB 0.582 29.091 28.738 -0.382 0.000 1.210 302 Q HN 0.325 nan 8.270 nan 0.000 0.410 303 D N 3.879 124.091 120.400 -0.313 0.000 2.411 303 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 303 D C 0.306 176.474 176.300 -0.220 0.000 1.156 303 D CA -0.038 53.848 54.000 -0.189 0.000 0.874 303 D CB 0.598 41.316 40.800 -0.135 0.000 1.034 303 D HN 0.601 nan 8.370 nan 0.000 0.502 304 R N 2.575 122.970 120.500 -0.176 0.000 2.285 304 R HA -0.049 4.290 4.340 -0.000 0.000 0.213 304 R C 1.545 177.752 176.300 -0.156 0.000 1.068 304 R CA 0.175 56.165 56.100 -0.183 0.000 1.004 304 R CB 0.408 30.630 30.300 -0.130 0.000 0.873 304 R HN 0.455 nan 8.270 nan 0.000 0.467 305 L N 0.179 121.331 121.223 -0.118 0.000 2.185 305 L HA 0.009 4.349 4.340 -0.000 0.000 0.198 305 L C 2.023 178.840 176.870 -0.089 0.000 1.079 305 L CA 1.420 56.206 54.840 -0.090 0.000 0.780 305 L CB -0.412 41.613 42.059 -0.057 0.000 0.955 305 L HN 0.077 nan 8.230 nan 0.000 0.462 306 V N -1.002 118.873 119.914 -0.066 0.000 3.471 306 V HA 0.456 4.576 4.120 -0.000 0.000 0.258 306 V C 0.843 176.962 176.094 0.041 0.000 1.192 306 V CA 0.723 63.016 62.300 -0.012 0.000 1.116 306 V CB -0.104 31.738 31.823 0.030 0.000 0.792 306 V HN 0.639 nan 8.190 nan 0.000 0.459 307 G N -0.701 108.033 108.800 -0.112 0.000 2.710 307 G HA2 0.404 4.364 3.960 -0.000 0.000 0.668 307 G HA3 0.404 4.364 3.960 -0.000 0.000 0.668 307 G C 0.576 175.211 174.900 -0.441 0.000 1.320 307 G CA -0.277 44.667 45.100 -0.260 0.000 0.860 307 G HN 2.403 nan 8.290 nan 0.000 0.538 308 G N -2.097 106.352 108.800 -0.586 0.000 2.828 308 G HA2 0.358 4.318 3.960 -0.000 0.000 0.463 308 G HA3 0.358 4.318 3.960 -0.000 0.000 0.463 308 G C -0.400 174.058 174.900 -0.737 0.000 1.394 308 G CA 0.313 44.704 45.100 -1.182 0.000 0.862 308 G HN 1.801 nan 8.290 nan 0.000 0.540 309 F N 0.022 119.704 119.950 -0.446 0.000 2.579 309 F HA 0.851 5.378 4.527 -0.000 0.000 0.324 309 F C 0.860 176.580 175.800 -0.132 0.000 1.058 309 F CA 0.071 57.947 58.000 -0.208 0.000 0.944 309 F CB 2.086 40.989 39.000 -0.160 0.000 1.245 309 F HN 1.011 nan 8.300 nan 0.000 0.477 310 A N 0.987 123.851 122.820 0.072 0.000 2.344 310 A HA 0.542 4.862 4.320 -0.000 0.000 0.307 310 A C 0.757 178.222 177.584 -0.198 0.000 1.151 310 A CA -0.584 51.386 52.037 -0.111 0.000 0.842 310 A CB 1.389 20.347 19.000 -0.069 0.000 1.350 310 A HN 0.874 nan 8.150 nan 0.000 0.459 311 K N -0.959 119.086 120.400 -0.591 0.000 2.103 311 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 311 K C -0.382 176.181 176.600 -0.060 0.000 1.052 311 K CA 0.730 56.739 56.287 -0.463 0.000 0.945 311 K CB -0.008 31.965 32.500 -0.880 0.000 0.722 311 K HN 0.582 nan 8.250 nan 0.000 0.443 312 W N 1.519 122.875 121.300 0.093 0.000 2.902 312 W HA 0.407 5.067 4.660 -0.000 0.000 0.346 312 W C -2.618 173.922 176.519 0.036 0.000 1.139 312 W CA -3.114 54.322 57.345 0.151 0.000 1.139 312 W CB 0.035 29.581 29.460 0.143 0.000 1.439 312 W HN -0.194 nan 8.180 nan 0.000 0.558 313 P HA -0.017 nan 4.420 nan 0.000 0.271 313 P C -0.140 177.233 177.300 0.121 0.000 1.218 313 P CA 0.569 63.728 63.100 0.099 0.000 0.780 313 P CB 0.736 32.462 31.700 0.044 0.000 0.901 314 D N -1.795 118.647 120.400 0.071 0.000 2.800 314 D HA -0.135 4.505 4.640 -0.000 0.000 0.232 314 D C -0.102 176.248 176.300 0.084 0.000 1.137 314 D CA 1.179 55.219 54.000 0.068 0.000 0.718 314 D CB -1.722 39.113 40.800 0.058 0.000 1.084 314 D HN 0.357 nan 8.370 nan 0.000 0.432 315 S N -1.605 114.150 115.700 0.091 0.000 2.599 315 S HA 0.405 4.874 4.470 -0.000 0.000 0.294 315 S C -0.500 174.161 174.600 0.102 0.000 1.094 315 S CA -0.607 57.630 58.200 0.062 0.000 0.931 315 S CB 1.279 64.527 63.200 0.080 0.000 1.093 315 S HN 0.226 nan 8.310 nan 0.000 0.488 316 H N 2.679 121.755 119.070 0.011 0.000 2.803 316 H HA 0.250 4.805 4.556 -0.000 0.000 0.330 316 H C -1.892 173.441 175.328 0.008 0.000 1.057 316 H CA -1.442 54.622 56.048 0.026 0.000 1.458 316 H CB 0.645 30.442 29.762 0.058 0.000 1.470 316 H HN 0.426 nan 8.280 nan 0.000 0.560 317 P HA 0.064 nan 4.420 nan 0.000 0.277 317 P C -1.078 176.355 177.300 0.222 0.000 1.240 317 P CA -0.397 62.753 63.100 0.083 0.000 0.798 317 P CB 1.537 33.218 31.700 -0.032 0.000 0.979 318 D N -0.889 119.651 120.400 0.234 0.000 2.596 318 D HA 0.447 5.087 4.640 -0.000 0.000 0.262 318 D C 0.904 177.423 176.300 0.365 0.000 1.210 318 D CA -0.969 53.251 54.000 0.367 0.000 0.873 318 D CB 0.353 41.352 40.800 0.331 0.000 1.408 318 D HN 0.182 nan 8.370 nan 0.000 0.441 319 A N 0.305 123.375 122.820 0.417 0.000 1.892 319 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 319 A C 2.017 179.623 177.584 0.036 0.000 1.188 319 A CA 1.784 54.069 52.037 0.413 0.000 0.631 319 A CB -1.062 18.210 19.000 0.454 0.000 0.822 319 A HN 0.652 nan 8.150 nan 0.000 0.447 320 L N -1.420 119.711 121.223 -0.153 0.000 1.989 320 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 320 L C 2.521 179.181 176.870 -0.350 0.000 1.071 320 L CA 2.427 56.884 54.840 -0.638 0.000 0.749 320 L CB -0.401 41.526 42.059 -0.221 0.000 0.890 320 L HN 0.565 nan 8.230 nan 0.000 0.431 321 H N -0.692 118.338 119.070 -0.066 0.000 2.428 321 H HA 0.010 4.566 4.556 -0.000 0.000 0.296 321 H C 2.155 177.430 175.328 -0.087 0.000 1.062 321 H CA 1.100 57.123 56.048 -0.041 0.000 1.350 321 H CB -0.222 29.542 29.762 0.003 0.000 1.403 321 H HN 0.522 nan 8.280 nan 0.000 0.533 322 A N 0.355 123.200 122.820 0.041 0.000 1.877 322 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 322 A C 2.111 179.713 177.584 0.030 0.000 1.186 322 A CA 1.670 53.718 52.037 0.018 0.000 0.620 322 A CB -0.980 17.851 19.000 -0.283 0.000 0.822 322 A HN 0.524 nan 8.150 nan 0.000 0.443 323 Y N -0.577 119.636 120.300 -0.145 0.000 2.163 323 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 323 Y C 1.935 177.436 175.900 -0.666 0.000 1.136 323 Y CA 1.718 59.566 58.100 -0.419 0.000 1.147 323 Y CB -0.579 37.404 38.460 -0.796 0.000 0.987 323 Y HN 0.282 nan 8.280 nan 0.000 0.509 324 F N -0.388 119.164 119.950 -0.663 0.000 2.325 324 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 324 F C 2.536 177.932 175.800 -0.674 0.000 1.090 324 F CA 0.810 58.306 58.000 -0.838 0.000 1.392 324 F CB -0.652 37.866 39.000 -0.803 0.000 1.053 324 F HN 0.140 nan 8.300 nan 0.000 0.521 325 G N 0.329 108.833 108.800 -0.493 0.000 2.402 325 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 325 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 325 G C 1.697 176.109 174.900 -0.813 0.000 1.162 325 G CA 0.624 45.288 45.100 -0.727 0.000 0.777 325 G HN 0.325 nan 8.290 nan 0.000 0.539 326 I N 0.292 120.416 120.570 -0.743 0.000 2.252 326 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 326 I C 2.661 178.479 176.117 -0.499 0.000 1.102 326 I CA 0.549 61.537 61.300 -0.520 0.000 1.385 326 I CB -0.122 37.735 38.000 -0.238 0.000 1.064 326 I HN 0.185 nan 8.210 nan 0.000 0.414 327 C N 0.667 119.581 119.300 -0.643 0.000 2.435 327 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 327 C C 2.896 177.711 174.990 -0.292 0.000 1.321 327 C CA 0.919 59.600 59.018 -0.561 0.000 1.752 327 C CB -1.674 25.480 27.740 -0.977 0.000 1.959 327 C HN 0.664 nan 8.230 nan 0.000 0.500 328 G N 0.277 108.898 108.800 -0.297 0.000 2.402 328 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 328 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 328 G C 1.416 176.169 174.900 -0.245 0.000 1.162 328 G CA 0.547 45.513 45.100 -0.224 0.000 0.777 328 G HN 0.343 nan 8.290 nan 0.000 0.539 329 L N 1.253 122.293 121.223 -0.305 0.000 2.083 329 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 329 L C 3.068 179.779 176.870 -0.265 0.000 1.083 329 L CA 1.882 56.544 54.840 -0.296 0.000 0.752 329 L CB -0.998 40.811 42.059 -0.417 0.000 0.899 329 L HN 0.334 nan 8.230 nan 0.000 0.433 330 S N -0.850 114.690 115.700 -0.267 0.000 2.383 330 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 330 S C 2.020 176.525 174.600 -0.160 0.000 1.030 330 S CA 0.823 58.903 58.200 -0.200 0.000 1.002 330 S CB -0.183 62.903 63.200 -0.191 0.000 0.829 330 S HN 0.254 nan 8.310 nan 0.000 0.467 331 L N 1.121 122.220 121.223 -0.207 0.000 2.189 331 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 331 L C 2.084 178.892 176.870 -0.105 0.000 1.097 331 L CA 1.718 56.402 54.840 -0.260 0.000 0.764 331 L CB -0.923 40.759 42.059 -0.629 0.000 0.900 331 L HN 0.500 nan 8.230 nan 0.000 0.436 332 M N -1.472 118.038 119.600 -0.150 0.000 2.383 332 M HA 0.092 4.572 4.480 -0.000 0.000 0.247 332 M C -0.210 176.079 176.300 -0.019 0.000 1.117 332 M CA 0.036 55.216 55.300 -0.199 0.000 0.995 332 M CB 0.216 32.507 32.600 -0.515 0.000 1.480 332 M HN 0.080 nan 8.290 nan 0.000 0.485 333 E N 1.434 121.612 120.200 -0.037 0.000 2.260 333 E HA -0.181 4.169 4.350 -0.000 0.000 0.204 333 E C -0.167 176.412 176.600 -0.036 0.000 1.319 333 E CA 0.156 56.545 56.400 -0.018 0.000 0.679 333 E CB -1.145 28.578 29.700 0.039 0.000 1.158 333 E HN 0.407 nan 8.360 nan 0.000 0.376 334 E N 1.051 121.188 120.200 -0.106 0.000 2.415 334 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 334 E C -0.275 176.269 176.600 -0.093 0.000 0.995 334 E CA 0.147 56.460 56.400 -0.146 0.000 0.915 334 E CB 0.879 30.382 29.700 -0.328 0.000 0.951 334 E HN 0.188 nan 8.360 nan 0.000 0.449 335 S N 3.606 119.283 115.700 -0.038 0.000 2.507 335 S HA 0.366 4.836 4.470 -0.000 0.000 0.299 335 S C 0.868 175.490 174.600 0.037 0.000 1.214 335 S CA 0.815 59.022 58.200 0.012 0.000 1.137 335 S CB -0.808 62.416 63.200 0.041 0.000 1.009 335 S HN 0.916 nan 8.310 nan 0.000 0.512 336 G N 4.184 113.008 108.800 0.039 0.000 2.192 336 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.193 336 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.193 336 G C -0.065 174.879 174.900 0.075 0.000 0.999 336 G CA -0.115 45.042 45.100 0.094 0.000 0.659 336 G HN 0.709 nan 8.290 nan 0.000 0.503 337 I N 1.407 121.965 120.570 -0.019 0.000 2.436 337 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 337 I C 0.929 177.022 176.117 -0.040 0.000 1.010 337 I CA -1.165 60.108 61.300 -0.044 0.000 1.098 337 I CB 1.605 39.501 38.000 -0.174 0.000 1.266 337 I HN 0.067 nan 8.210 nan 0.000 0.434 338 C N 4.319 123.608 119.300 -0.017 0.000 2.702 338 C HA 0.012 4.472 4.460 -0.000 0.000 0.411 338 C C 1.022 175.994 174.990 -0.030 0.000 1.286 338 C CA -0.211 58.799 59.018 -0.012 0.000 1.979 338 C CB -0.329 27.410 27.740 -0.002 0.000 2.728 338 C HN 0.706 nan 8.230 nan 0.000 0.652 339 K N 1.143 121.537 120.400 -0.011 0.000 2.298 339 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 339 K C -0.337 176.267 176.600 0.006 0.000 1.032 339 K CA -0.232 56.048 56.287 -0.012 0.000 0.958 339 K CB 0.656 33.160 32.500 0.006 0.000 0.978 339 K HN 0.562 nan 8.250 nan 0.000 0.472 340 V N 4.503 124.416 119.914 -0.000 0.000 2.743 340 V HA 0.127 4.247 4.120 -0.000 0.000 0.301 340 V C -0.547 175.623 176.094 0.126 0.000 1.057 340 V CA -0.570 61.763 62.300 0.054 0.000 1.006 340 V CB 1.362 33.196 31.823 0.018 0.000 1.024 340 V HN 0.849 nan 8.190 nan 0.000 0.473 341 H N 8.184 127.319 119.070 0.109 0.000 2.761 341 H HA 0.368 4.924 4.556 -0.000 0.000 0.284 341 H C -1.811 173.648 175.328 0.218 0.000 1.105 341 H CA -1.940 54.187 56.048 0.132 0.000 1.352 341 H CB 1.708 31.546 29.762 0.128 0.000 1.423 341 H HN 0.540 nan 8.280 nan 0.000 0.464 342 P HA -0.182 nan 4.420 nan 0.000 0.217 342 P C 0.901 178.473 177.300 0.453 0.000 1.148 342 P CA 1.725 64.967 63.100 0.238 0.000 0.834 342 P CB 0.364 32.065 31.700 0.000 0.000 0.783 343 A N -1.074 122.020 122.820 0.456 0.000 1.942 343 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 343 A C 2.094 180.015 177.584 0.562 0.000 1.214 343 A CA 0.425 52.731 52.037 0.449 0.000 0.686 343 A CB -1.185 17.977 19.000 0.270 0.000 0.871 343 A HN 0.133 nan 8.150 nan 0.000 0.460 344 L N -0.442 121.092 121.223 0.520 0.000 2.341 344 L HA 0.137 4.477 4.340 -0.000 0.000 0.214 344 L C 0.543 177.678 176.870 0.442 0.000 1.115 344 L CA 1.271 56.225 54.840 0.191 0.000 0.820 344 L CB -0.766 41.059 42.059 -0.389 0.000 0.944 344 L HN 0.589 nan 8.230 nan 0.000 0.452 345 N N -0.426 118.625 118.700 0.584 0.000 2.726 345 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 345 N C -0.945 174.832 175.510 0.446 0.000 1.059 345 N CA 0.908 54.296 53.050 0.563 0.000 0.701 345 N CB -1.150 37.792 38.487 0.757 0.000 0.899 345 N HN 0.271 nan 8.380 nan 0.000 0.548 346 V N -2.662 117.435 119.914 0.306 0.000 3.242 346 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 346 V C 0.455 176.639 176.094 0.149 0.000 1.352 346 V CA -0.527 61.896 62.300 0.205 0.000 1.052 346 V CB 1.363 33.281 31.823 0.159 0.000 1.101 346 V HN 0.586 nan 8.190 nan 0.000 0.446 347 S N 0.341 116.090 115.700 0.081 0.000 2.563 347 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 347 S C 1.411 176.068 174.600 0.095 0.000 1.331 347 S CA 0.444 58.681 58.200 0.062 0.000 1.047 347 S CB 0.814 64.028 63.200 0.023 0.000 0.859 347 S HN 1.938 nan 8.310 nan 0.000 0.514 348 T N -0.051 114.566 114.554 0.105 0.000 2.833 348 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 348 T C 1.774 176.523 174.700 0.082 0.000 1.054 348 T CA 1.069 63.247 62.100 0.130 0.000 1.135 348 T CB -0.468 68.464 68.868 0.106 0.000 0.869 348 T HN 0.716 nan 8.240 nan 0.000 0.466 349 R N 1.228 121.759 120.500 0.051 0.000 2.103 349 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 349 R C 2.186 178.497 176.300 0.018 0.000 1.142 349 R CA 2.106 58.223 56.100 0.029 0.000 0.960 349 R CB -1.012 29.299 30.300 0.019 0.000 0.858 349 R HN 0.452 nan 8.270 nan 0.000 0.439 350 T N 0.349 114.915 114.554 0.020 0.000 2.857 350 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 350 T C 1.862 176.556 174.700 -0.010 0.000 1.048 350 T CA 1.463 63.563 62.100 0.001 0.000 1.139 350 T CB -0.163 68.710 68.868 0.008 0.000 0.874 350 T HN 0.534 nan 8.240 nan 0.000 0.455 351 S N 1.730 117.442 115.700 0.020 0.000 2.399 351 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 351 S C 1.848 176.449 174.600 0.002 0.000 1.022 351 S CA 0.992 59.196 58.200 0.006 0.000 0.983 351 S CB -0.348 62.886 63.200 0.057 0.000 0.803 351 S HN 0.553 nan 8.310 nan 0.000 0.480 352 E N 0.899 121.110 120.200 0.018 0.000 2.046 352 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 352 E C 2.398 178.965 176.600 -0.057 0.000 0.982 352 E CA 0.431 56.831 56.400 -0.002 0.000 0.800 352 E CB -0.154 29.558 29.700 0.019 0.000 0.756 352 E HN 0.280 nan 8.360 nan 0.000 0.449 353 R N 1.160 121.626 120.500 -0.057 0.000 2.139 353 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 353 R C 2.263 178.465 176.300 -0.162 0.000 1.145 353 R CA 0.950 57.000 56.100 -0.082 0.000 0.976 353 R CB -0.409 29.858 30.300 -0.055 0.000 0.866 353 R HN 0.213 nan 8.270 nan 0.000 0.449 354 L N 1.057 122.159 121.223 -0.201 0.000 2.109 354 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 354 L C 2.606 179.139 176.870 -0.563 0.000 1.086 354 L CA 1.611 56.215 54.840 -0.393 0.000 0.760 354 L CB -0.548 41.315 42.059 -0.327 0.000 0.910 354 L HN 0.055 nan 8.230 nan 0.000 0.437 355 R N -0.348 119.972 120.500 -0.299 0.000 2.083 355 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 355 R C 1.826 178.013 176.300 -0.189 0.000 1.137 355 R CA 2.142 58.126 56.100 -0.192 0.000 0.951 355 R CB -0.413 29.857 30.300 -0.050 0.000 0.851 355 R HN 0.440 nan 8.270 nan 0.000 0.434 356 D N 0.795 121.093 120.400 -0.170 0.000 2.097 356 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 356 D C 1.996 178.160 176.300 -0.226 0.000 0.989 356 D CA 0.962 54.878 54.000 -0.140 0.000 0.827 356 D CB -0.366 40.376 40.800 -0.097 0.000 0.966 356 D HN 0.258 nan 8.370 nan 0.000 0.456 357 L N 0.217 121.236 121.223 -0.339 0.000 2.263 357 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 357 L C 2.151 178.468 176.870 -0.921 0.000 1.111 357 L CA 1.395 55.926 54.840 -0.515 0.000 0.773 357 L CB -0.111 41.648 42.059 -0.501 0.000 0.906 357 L HN 0.198 nan 8.230 nan 0.000 0.439 358 H N -2.233 116.395 119.070 -0.738 0.000 2.355 358 H HA -0.099 4.457 4.556 -0.000 0.000 0.303 358 H C 2.457 177.597 175.328 -0.313 0.000 1.061 358 H CA 0.877 56.514 56.048 -0.686 0.000 1.368 358 H CB 0.154 29.666 29.762 -0.417 0.000 1.412 358 H HN 0.441 nan 8.280 nan 0.000 0.523 359 Q N 1.107 120.865 119.800 -0.070 0.000 2.096 359 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 359 Q C 2.447 178.453 176.000 0.009 0.000 0.982 359 Q CA 2.087 57.881 55.803 -0.015 0.000 0.850 359 Q CB -1.189 27.539 28.738 -0.018 0.000 0.901 359 Q HN 0.630 nan 8.270 nan 0.000 0.422 360 S N -1.026 114.658 115.700 -0.028 0.000 2.383 360 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 360 S C 1.811 176.532 174.600 0.202 0.000 1.030 360 S CA 1.382 59.616 58.200 0.056 0.000 1.002 360 S CB -0.655 62.569 63.200 0.040 0.000 0.829 360 S HN 0.787 nan 8.310 nan 0.000 0.467 361 W N 2.572 123.898 121.300 0.043 0.000 2.374 361 W HA 0.226 4.886 4.660 -0.000 0.000 0.288 361 W C 1.751 178.278 176.519 0.013 0.000 1.218 361 W CA 0.436 57.798 57.345 0.028 0.000 1.245 361 W CB -1.174 28.305 29.460 0.033 0.000 1.126 361 W HN 0.516 nan 8.180 nan 0.000 0.545 362 K N 1.799 122.333 120.400 0.223 0.000 2.110 362 K HA 0.423 4.743 4.320 -0.000 0.000 0.260 362 K C 0.250 176.906 176.600 0.093 0.000 1.126 362 K CA 0.703 57.066 56.287 0.127 0.000 1.005 362 K CB -1.106 31.445 32.500 0.084 0.000 1.336 362 K HN 0.222 nan 8.250 nan 0.000 0.369 363 T N 0.000 114.606 114.554 0.086 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 68.909 68.868 0.068 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658