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 1tny_1_H 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 0.000 176.914 176.870 0.073 0.000 1.165 18 L CA 0.000 54.866 54.840 0.044 0.000 0.813 18 L CB 0.000 42.084 42.059 0.042 0.000 0.961 19 D N 0.863 121.311 120.400 0.079 0.000 2.621 19 D HA 0.480 5.120 4.640 -0.000 0.000 0.255 19 D C -0.581 175.843 176.300 0.206 0.000 1.122 19 D CA -0.541 53.537 54.000 0.130 0.000 1.096 19 D CB 1.225 42.083 40.800 0.097 0.000 1.282 19 D HN 0.139 nan 8.370 nan 0.000 0.619 20 F N 0.520 120.514 119.950 0.074 0.000 2.375 20 F HA 0.284 4.811 4.527 -0.000 0.000 0.362 20 F C -0.350 175.489 175.800 0.065 0.000 1.129 20 F CA -1.198 56.875 58.000 0.122 0.000 1.154 20 F CB 0.275 39.362 39.000 0.145 0.000 1.205 20 F HN 0.096 nan 8.300 nan 0.000 0.513 21 L N 7.635 128.596 121.223 -0.437 0.000 2.533 21 L HA 0.178 4.518 4.340 -0.000 0.000 0.239 21 L C 1.971 178.328 176.870 -0.856 0.000 1.376 21 L CA 0.427 54.925 54.840 -0.571 0.000 1.240 21 L CB -1.235 40.496 42.059 -0.545 0.000 1.487 21 L HN 0.662 nan 8.230 nan 0.000 0.419 22 R N 0.370 120.354 120.500 -0.861 0.000 2.159 22 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 22 R C 1.298 177.419 176.300 -0.298 0.000 1.144 22 R CA 2.305 58.050 56.100 -0.591 0.000 0.961 22 R CB 0.116 30.324 30.300 -0.154 0.000 0.877 22 R HN 0.505 nan 8.270 nan 0.000 0.444 23 D N -0.446 119.805 120.400 -0.248 0.000 2.117 23 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 23 D C 2.012 178.188 176.300 -0.207 0.000 0.987 23 D CA 1.112 55.014 54.000 -0.163 0.000 0.829 23 D CB -0.264 40.458 40.800 -0.129 0.000 0.961 23 D HN 0.191 nan 8.370 nan 0.000 0.460 24 R N 0.259 120.547 120.500 -0.353 0.000 2.127 24 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 24 R C 2.151 178.239 176.300 -0.354 0.000 1.134 24 R CA 1.261 57.134 56.100 -0.379 0.000 0.975 24 R CB -0.215 29.769 30.300 -0.527 0.000 0.865 24 R HN 0.318 nan 8.270 nan 0.000 0.447 25 H N -1.129 117.788 119.070 -0.254 0.000 2.436 25 H HA 0.018 4.573 4.556 -0.000 0.000 0.294 25 H C 2.024 177.254 175.328 -0.164 0.000 1.048 25 H CA 1.446 57.321 56.048 -0.288 0.000 1.353 25 H CB -0.167 29.429 29.762 -0.278 0.000 1.414 25 H HN 0.064 nan 8.280 nan 0.000 0.536 26 V N 0.715 120.669 119.914 0.067 0.000 2.343 26 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 26 V C 2.763 178.918 176.094 0.102 0.000 1.051 26 V CA 1.754 64.144 62.300 0.150 0.000 1.036 26 V CB -0.545 31.333 31.823 0.092 0.000 0.654 26 V HN 0.217 nan 8.190 nan 0.000 0.451 27 R N -0.970 119.542 120.500 0.020 0.000 2.081 27 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 27 R C 2.050 178.349 176.300 -0.002 0.000 1.131 27 R CA 1.784 57.881 56.100 -0.005 0.000 0.960 27 R CB -1.270 29.004 30.300 -0.043 0.000 0.856 27 R HN 0.729 nan 8.270 nan 0.000 0.436 28 F N 0.387 120.250 119.950 -0.146 0.000 2.065 28 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 28 F C 1.925 177.674 175.800 -0.085 0.000 1.112 28 F CA 1.799 59.694 58.000 -0.175 0.000 1.212 28 F CB -0.449 38.372 39.000 -0.299 0.000 0.975 28 F HN 0.154 nan 8.300 nan 0.000 0.476 29 F N 0.273 120.336 119.950 0.189 0.000 2.186 29 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 29 F C 2.551 178.306 175.800 -0.074 0.000 1.090 29 F CA 1.051 59.094 58.000 0.070 0.000 1.307 29 F CB -0.575 38.505 39.000 0.134 0.000 1.019 29 F HN 0.039 nan 8.300 nan 0.000 0.489 30 Q N 0.196 120.064 119.800 0.114 0.000 2.084 30 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 30 Q C 2.223 178.176 176.000 -0.080 0.000 0.978 30 Q CA 1.423 57.231 55.803 0.007 0.000 0.844 30 Q CB -0.280 28.455 28.738 -0.005 0.000 0.898 30 Q HN 0.421 nan 8.270 nan 0.000 0.426 31 R N -0.093 120.322 120.500 -0.142 0.000 2.091 31 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 31 R C 2.527 178.683 176.300 -0.240 0.000 1.136 31 R CA 1.598 57.573 56.100 -0.208 0.000 0.959 31 R CB -0.475 29.659 30.300 -0.277 0.000 0.856 31 R HN 0.298 nan 8.270 nan 0.000 0.437 32 C N 0.428 119.565 119.300 -0.271 0.000 2.413 32 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 32 C C 2.292 177.183 174.990 -0.164 0.000 1.248 32 C CA 0.378 59.264 59.018 -0.220 0.000 1.742 32 C CB -0.794 26.885 27.740 -0.101 0.000 2.017 32 C HN 0.408 nan 8.230 nan 0.000 0.481 33 L N 0.772 121.914 121.223 -0.134 0.000 2.362 33 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 33 L C 2.338 179.084 176.870 -0.205 0.000 1.134 33 L CA 1.611 56.348 54.840 -0.172 0.000 0.807 33 L CB -1.467 40.509 42.059 -0.139 0.000 0.927 33 L HN 0.590 nan 8.230 nan 0.000 0.447 34 Q N -1.515 118.177 119.800 -0.180 0.000 2.103 34 Q HA 0.142 4.482 4.340 -0.000 0.000 0.193 34 Q C -0.006 175.888 176.000 -0.178 0.000 0.986 34 Q CA 0.580 56.280 55.803 -0.172 0.000 0.834 34 Q CB 0.476 29.128 28.738 -0.143 0.000 0.915 34 Q HN 0.181 nan 8.270 nan 0.000 0.483 35 V N 0.786 120.592 119.914 -0.181 0.000 3.049 35 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 35 V C -1.210 174.746 176.094 -0.231 0.000 1.148 35 V CA -0.726 61.469 62.300 -0.175 0.000 0.990 35 V CB 2.499 34.238 31.823 -0.140 0.000 1.039 35 V HN 0.199 nan 8.190 nan 0.000 0.430 36 L N 4.255 125.337 121.223 -0.236 0.000 2.381 36 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 36 L C -2.321 174.390 176.870 -0.264 0.000 0.997 36 L CA -1.642 52.966 54.840 -0.387 0.000 0.818 36 L CB 2.561 44.364 42.059 -0.426 0.000 1.310 36 L HN 0.480 nan 8.230 nan 0.000 0.416 37 P HA 0.008 nan 4.420 nan 0.000 0.271 37 P C 0.200 177.532 177.300 0.053 0.000 1.218 37 P CA -0.208 62.848 63.100 -0.074 0.000 0.780 37 P CB 1.020 32.706 31.700 -0.023 0.000 0.901 38 E N 1.945 122.181 120.200 0.061 0.000 2.448 38 E HA -0.250 4.100 4.350 -0.000 0.000 0.203 38 E C 1.783 178.471 176.600 0.146 0.000 1.046 38 E CA 1.013 57.467 56.400 0.089 0.000 0.871 38 E CB -0.014 29.722 29.700 0.060 0.000 0.790 38 E HN 0.466 nan 8.360 nan 0.000 0.545 39 R N -0.192 120.433 120.500 0.209 0.000 2.339 39 R HA -0.097 4.243 4.340 -0.000 0.000 0.199 39 R C 0.769 177.235 176.300 0.278 0.000 1.018 39 R CA 0.985 57.223 56.100 0.230 0.000 1.036 39 R CB -0.792 29.655 30.300 0.245 0.000 0.899 39 R HN 0.253 nan 8.270 nan 0.000 0.473 40 Y N -0.147 120.180 120.300 0.046 0.000 2.584 40 Y HA 0.103 4.653 4.550 -0.000 0.000 0.254 40 Y C 2.419 178.346 175.900 0.046 0.000 1.177 40 Y CA -0.281 57.852 58.100 0.055 0.000 1.216 40 Y CB 0.343 38.835 38.460 0.053 0.000 1.172 40 Y HN 0.374 nan 8.280 nan 0.000 0.529 41 S N -0.715 115.087 115.700 0.169 0.000 2.420 41 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 41 S C 2.013 176.653 174.600 0.067 0.000 1.023 41 S CA 1.537 59.799 58.200 0.104 0.000 0.991 41 S CB -0.788 62.460 63.200 0.079 0.000 0.792 41 S HN 0.458 nan 8.310 nan 0.000 0.488 42 S N 0.928 116.660 115.700 0.054 0.000 2.603 42 S HA 0.234 4.704 4.470 -0.000 0.000 0.229 42 S C 1.250 175.864 174.600 0.024 0.000 0.972 42 S CA 0.209 58.425 58.200 0.026 0.000 0.935 42 S CB -0.593 62.618 63.200 0.019 0.000 0.769 42 S HN 0.573 nan 8.310 nan 0.000 0.536 43 L N 0.454 121.710 121.223 0.056 0.000 2.728 43 L HA 0.354 4.694 4.340 -0.000 0.000 0.238 43 L C 2.220 179.117 176.870 0.045 0.000 1.143 43 L CA 0.038 54.917 54.840 0.065 0.000 0.937 43 L CB 0.020 42.161 42.059 0.137 0.000 1.225 43 L HN 0.192 nan 8.230 nan 0.000 0.507 44 E N 1.356 121.570 120.200 0.023 0.000 2.048 44 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 44 E C 1.990 178.552 176.600 -0.064 0.000 1.021 44 E CA 2.432 58.837 56.400 0.010 0.000 0.825 44 E CB -0.202 29.494 29.700 -0.006 0.000 0.756 44 E HN 0.391 nan 8.360 nan 0.000 0.454 45 T N -2.635 111.784 114.554 -0.225 0.000 3.227 45 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 45 T C 1.072 175.652 174.700 -0.201 0.000 1.162 45 T CA 0.742 62.623 62.100 -0.364 0.000 1.051 45 T CB -0.084 68.438 68.868 -0.577 0.000 0.953 45 T HN 0.006 nan 8.240 nan 0.000 0.535 46 S N 0.045 115.682 115.700 -0.105 0.000 2.846 46 S HA 0.318 4.788 4.470 -0.000 0.000 0.249 46 S C 1.475 176.067 174.600 -0.014 0.000 1.028 46 S CA -0.726 57.419 58.200 -0.091 0.000 1.043 46 S CB 0.258 63.420 63.200 -0.064 0.000 0.990 46 S HN 0.392 nan 8.310 nan 0.000 0.564 47 R N 0.951 121.485 120.500 0.057 0.000 2.139 47 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 47 R C 1.973 178.378 176.300 0.174 0.000 1.145 47 R CA 1.132 57.319 56.100 0.144 0.000 0.976 47 R CB -0.411 30.034 30.300 0.241 0.000 0.866 47 R HN 0.266 nan 8.270 nan 0.000 0.449 48 L N 0.915 122.214 121.223 0.127 0.000 2.131 48 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 48 L C 2.325 179.152 176.870 -0.070 0.000 1.092 48 L CA 2.281 57.169 54.840 0.080 0.000 0.759 48 L CB -0.820 41.193 42.059 -0.078 0.000 0.903 48 L HN 0.301 nan 8.230 nan 0.000 0.435 49 T N -3.626 110.823 114.554 -0.174 0.000 2.951 49 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 49 T C 1.914 176.267 174.700 -0.577 0.000 1.073 49 T CA 0.921 62.777 62.100 -0.407 0.000 1.134 49 T CB -0.383 68.250 68.868 -0.392 0.000 0.884 49 T HN 0.186 nan 8.240 nan 0.000 0.479 50 I N 2.246 122.681 120.570 -0.225 0.000 2.353 50 I HA 0.090 4.260 4.170 -0.000 0.000 0.248 50 I C 3.095 179.176 176.117 -0.060 0.000 1.119 50 I CA 0.927 62.200 61.300 -0.045 0.000 1.417 50 I CB -1.773 36.300 38.000 0.121 0.000 1.078 50 I HN 0.382 nan 8.210 nan 0.000 0.421 51 A N 0.972 123.765 122.820 -0.045 0.000 1.877 51 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 51 A C 2.307 179.804 177.584 -0.145 0.000 1.186 51 A CA 1.478 53.487 52.037 -0.047 0.000 0.620 51 A CB -1.135 17.940 19.000 0.124 0.000 0.822 51 A HN 0.384 nan 8.150 nan 0.000 0.443 52 F N 0.039 119.781 119.950 -0.348 0.000 2.095 52 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 52 F C 1.984 177.448 175.800 -0.560 0.000 1.104 52 F CA 1.763 59.477 58.000 -0.478 0.000 1.232 52 F CB -0.561 38.066 39.000 -0.622 0.000 0.987 52 F HN 0.260 nan 8.300 nan 0.000 0.475 53 F N 0.243 119.768 119.950 -0.709 0.000 2.126 53 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 53 F C 2.610 177.837 175.800 -0.955 0.000 1.096 53 F CA 0.595 57.982 58.000 -1.023 0.000 1.255 53 F CB -0.846 37.923 39.000 -0.385 0.000 0.997 53 F HN 0.164 nan 8.300 nan 0.000 0.479 54 A N 0.449 123.022 122.820 -0.411 0.000 1.872 54 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 54 A C 2.144 179.386 177.584 -0.570 0.000 1.187 54 A CA 1.042 52.792 52.037 -0.478 0.000 0.614 54 A CB -0.950 17.984 19.000 -0.110 0.000 0.826 54 A HN 0.323 nan 8.150 nan 0.000 0.442 55 L N -0.864 120.099 121.223 -0.434 0.000 1.994 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 55 L C 2.900 179.517 176.870 -0.422 0.000 1.071 55 L CA 1.628 56.263 54.840 -0.342 0.000 0.745 55 L CB -0.551 41.362 42.059 -0.242 0.000 0.892 55 L HN 0.466 nan 8.230 nan 0.000 0.431 56 S N -0.127 115.176 115.700 -0.663 0.000 2.399 56 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 56 S C 1.940 176.325 174.600 -0.359 0.000 1.022 56 S CA 1.259 59.100 58.200 -0.598 0.000 0.983 56 S CB -0.358 62.131 63.200 -1.185 0.000 0.803 56 S HN 0.538 nan 8.310 nan 0.000 0.480 57 G N 1.275 109.724 108.800 -0.585 0.000 2.402 57 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 57 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 57 G C 1.394 176.129 174.900 -0.275 0.000 1.162 57 G CA 0.682 45.452 45.100 -0.551 0.000 0.777 57 G HN 0.506 nan 8.290 nan 0.000 0.539 58 L N 0.330 121.370 121.223 -0.304 0.000 2.056 58 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 58 L C 2.574 179.437 176.870 -0.011 0.000 1.078 58 L CA 1.265 56.097 54.840 -0.012 0.000 0.749 58 L CB -0.308 41.739 42.059 -0.020 0.000 0.901 58 L HN 0.178 nan 8.230 nan 0.000 0.433 59 D N 0.098 120.451 120.400 -0.079 0.000 2.104 59 D HA -0.259 4.381 4.640 -0.000 0.000 0.194 59 D C 2.132 178.426 176.300 -0.010 0.000 0.994 59 D CA 1.430 55.403 54.000 -0.046 0.000 0.830 59 D CB 0.051 40.804 40.800 -0.078 0.000 0.959 59 D HN 0.018 nan 8.370 nan 0.000 0.452 60 M N -0.370 119.220 119.600 -0.017 0.000 2.279 60 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 60 M C 1.545 177.877 176.300 0.054 0.000 1.062 60 M CA 1.108 56.408 55.300 0.001 0.000 1.099 60 M CB -0.073 32.502 32.600 -0.042 0.000 1.394 60 M HN 0.093 nan 8.290 nan 0.000 0.426 61 L N -1.293 119.992 121.223 0.103 0.000 2.607 61 L HA 0.111 4.450 4.340 -0.000 0.000 0.228 61 L C 0.123 177.058 176.870 0.108 0.000 1.123 61 L CA -0.206 54.729 54.840 0.157 0.000 0.890 61 L CB -0.363 41.843 42.059 0.244 0.000 1.103 61 L HN 0.235 nan 8.230 nan 0.000 0.468 62 D N 0.673 121.114 120.400 0.068 0.000 2.812 62 D HA -0.204 4.436 4.640 -0.000 0.000 0.237 62 D C 0.130 176.460 176.300 0.051 0.000 1.162 62 D CA 0.663 54.692 54.000 0.049 0.000 0.740 62 D CB -0.700 40.129 40.800 0.047 0.000 1.000 62 D HN 0.209 nan 8.370 nan 0.000 0.416 63 S N 0.329 116.059 115.700 0.050 0.000 3.073 63 S HA 0.180 4.650 4.470 -0.000 0.000 0.252 63 S C 1.526 176.145 174.600 0.031 0.000 0.953 63 S CA -0.587 57.642 58.200 0.049 0.000 1.105 63 S CB 0.202 63.448 63.200 0.077 0.000 1.070 63 S HN 0.404 nan 8.310 nan 0.000 0.574 64 L N 2.236 123.468 121.223 0.014 0.000 2.353 64 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 64 L C 2.423 179.295 176.870 0.002 0.000 1.133 64 L CA 1.315 56.154 54.840 -0.002 0.000 0.798 64 L CB -0.288 41.764 42.059 -0.011 0.000 0.922 64 L HN 0.527 nan 8.230 nan 0.000 0.445 65 D N 0.181 120.586 120.400 0.009 0.000 2.218 65 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 65 D C 1.748 178.051 176.300 0.005 0.000 0.976 65 D CA 1.486 55.491 54.000 0.008 0.000 0.853 65 D CB -0.413 40.394 40.800 0.010 0.000 0.939 65 D HN 0.380 nan 8.370 nan 0.000 0.481 66 V N -0.342 119.577 119.914 0.007 0.000 3.541 66 V HA 0.083 4.203 4.120 -0.000 0.000 0.272 66 V C 0.758 176.848 176.094 -0.006 0.000 1.215 66 V CA 0.324 62.626 62.300 0.003 0.000 1.176 66 V CB -1.332 30.498 31.823 0.012 0.000 0.854 66 V HN 0.243 nan 8.190 nan 0.000 0.496 67 V N -2.577 117.332 119.914 -0.008 0.000 3.078 67 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 67 V C -0.322 175.766 176.094 -0.009 0.000 1.138 67 V CA -0.981 61.309 62.300 -0.017 0.000 1.007 67 V CB 1.911 33.719 31.823 -0.026 0.000 1.045 67 V HN 0.233 nan 8.190 nan 0.000 0.432 68 N N 2.273 120.967 118.700 -0.010 0.000 2.555 68 N HA 0.238 4.978 4.740 -0.000 0.000 0.244 68 N C 0.902 176.423 175.510 0.019 0.000 1.114 68 N CA -0.017 53.035 53.050 0.004 0.000 0.963 68 N CB 0.817 39.306 38.487 0.003 0.000 1.276 68 N HN 0.814 nan 8.380 nan 0.000 0.510 69 K N 1.464 121.877 120.400 0.022 0.000 2.113 69 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 69 K C 1.568 178.207 176.600 0.064 0.000 1.047 69 K CA 2.200 58.509 56.287 0.036 0.000 0.928 69 K CB -0.106 32.412 32.500 0.030 0.000 0.716 69 K HN 0.643 nan 8.250 nan 0.000 0.446 70 D N 1.728 122.167 120.400 0.065 0.000 2.117 70 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 70 D C 1.675 178.044 176.300 0.116 0.000 0.982 70 D CA 1.445 55.498 54.000 0.088 0.000 0.828 70 D CB -0.357 40.484 40.800 0.070 0.000 0.967 70 D HN 0.168 nan 8.370 nan 0.000 0.464 71 D N 0.051 120.508 120.400 0.094 0.000 2.097 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 71 D C 2.307 178.713 176.300 0.176 0.000 0.989 71 D CA 0.592 54.660 54.000 0.114 0.000 0.827 71 D CB -0.245 40.587 40.800 0.053 0.000 0.966 71 D HN 0.519 nan 8.370 nan 0.000 0.456 72 I N 0.971 121.622 120.570 0.136 0.000 2.286 72 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 72 I C 2.444 178.727 176.117 0.277 0.000 1.115 72 I CA 0.642 62.058 61.300 0.193 0.000 1.392 72 I CB -0.148 37.907 38.000 0.091 0.000 1.065 72 I HN -0.039 nan 8.210 nan 0.000 0.418 73 I N 0.463 121.154 120.570 0.202 0.000 2.286 73 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 73 I C 2.501 178.799 176.117 0.301 0.000 1.115 73 I CA 1.145 62.566 61.300 0.203 0.000 1.392 73 I CB -0.356 37.765 38.000 0.202 0.000 1.065 73 I HN 0.238 nan 8.210 nan 0.000 0.418 74 E N -0.091 120.301 120.200 0.319 0.000 2.106 74 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 74 E C 1.720 178.539 176.600 0.365 0.000 0.984 74 E CA 1.113 57.718 56.400 0.342 0.000 0.806 74 E CB -0.421 29.487 29.700 0.347 0.000 0.750 74 E HN 0.601 nan 8.360 nan 0.000 0.458 75 W N 1.840 123.289 121.300 0.248 0.000 2.355 75 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 75 W C 2.003 178.602 176.519 0.133 0.000 1.206 75 W CA 1.405 58.904 57.345 0.256 0.000 1.284 75 W CB -0.475 29.096 29.460 0.183 0.000 1.145 75 W HN -0.069 nan 8.180 nan 0.000 0.502 76 I N -0.538 120.066 120.570 0.058 0.000 2.163 76 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 76 I C 2.136 178.169 176.117 -0.140 0.000 1.085 76 I CA 1.571 62.744 61.300 -0.212 0.000 1.347 76 I CB -0.919 37.003 38.000 -0.131 0.000 1.044 76 I HN -0.062 nan 8.210 nan 0.000 0.408 77 Y N 1.049 121.347 120.300 -0.003 0.000 2.403 77 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 77 Y C 2.884 178.631 175.900 -0.255 0.000 1.143 77 Y CA 1.337 59.406 58.100 -0.052 0.000 1.257 77 Y CB -0.599 37.838 38.460 -0.039 0.000 0.984 77 Y HN 0.279 nan 8.280 nan 0.000 0.550 78 S N -1.110 114.452 115.700 -0.230 0.000 2.561 78 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 78 S C 1.456 175.828 174.600 -0.380 0.000 0.977 78 S CA 0.553 58.471 58.200 -0.470 0.000 0.926 78 S CB -0.581 62.130 63.200 -0.815 0.000 0.769 78 S HN 0.488 nan 8.310 nan 0.000 0.533 79 L N 0.457 121.470 121.223 -0.350 0.000 2.607 79 L HA 0.295 4.635 4.340 -0.000 0.000 0.228 79 L C 1.244 177.883 176.870 -0.384 0.000 1.123 79 L CA -0.049 54.608 54.840 -0.306 0.000 0.890 79 L CB -0.127 41.760 42.059 -0.287 0.000 1.103 79 L HN 0.394 nan 8.230 nan 0.000 0.468 80 Q N 1.441 120.874 119.800 -0.612 0.000 2.296 80 Q HA 0.189 4.529 4.340 -0.000 0.000 0.262 80 Q C -0.695 174.976 176.000 -0.549 0.000 0.981 80 Q CA -0.260 54.916 55.803 -1.046 0.000 0.905 80 Q CB 1.446 29.542 28.738 -1.070 0.000 1.186 80 Q HN -0.015 nan 8.270 nan 0.000 0.399 81 V N 7.040 126.674 119.914 -0.466 0.000 2.356 81 V HA 0.152 4.272 4.120 -0.000 0.000 0.258 81 V C 0.228 176.178 176.094 -0.239 0.000 1.065 81 V CA -0.113 62.023 62.300 -0.274 0.000 0.935 81 V CB -0.026 31.683 31.823 -0.190 0.000 1.061 81 V HN 0.725 nan 8.190 nan 0.000 0.484 82 L N 7.813 128.912 121.223 -0.207 0.000 2.421 82 L HA 0.467 4.807 4.340 -0.000 0.000 0.263 82 L C -1.829 174.970 176.870 -0.118 0.000 1.122 82 L CA -1.804 52.939 54.840 -0.161 0.000 0.804 82 L CB 1.196 43.165 42.059 -0.150 0.000 1.150 82 L HN 0.373 nan 8.230 nan 0.000 0.457 83 P HA 0.077 nan 4.420 nan 0.000 0.271 83 P C -0.488 176.770 177.300 -0.071 0.000 1.216 83 P CA -0.356 62.698 63.100 -0.077 0.000 0.776 83 P CB 0.729 32.388 31.700 -0.068 0.000 0.881 84 T N -1.579 112.938 114.554 -0.062 0.000 2.732 84 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 84 T C 1.750 176.420 174.700 -0.050 0.000 0.993 84 T CA 0.307 62.374 62.100 -0.055 0.000 0.966 84 T CB -0.373 68.466 68.868 -0.048 0.000 1.047 84 T HN 0.438 nan 8.240 nan 0.000 0.527 85 E N 1.130 121.303 120.200 -0.045 0.000 2.048 85 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 85 E C 1.618 178.195 176.600 -0.039 0.000 1.021 85 E CA 2.028 58.403 56.400 -0.041 0.000 0.825 85 E CB -1.566 28.113 29.700 -0.036 0.000 0.756 85 E HN 0.971 nan 8.360 nan 0.000 0.454 86 D N -0.339 120.039 120.400 -0.037 0.000 2.371 86 D HA -0.099 4.541 4.640 -0.000 0.000 0.221 86 D C 0.487 176.765 176.300 -0.037 0.000 0.986 86 D CA 0.573 54.552 54.000 -0.035 0.000 0.899 86 D CB -0.499 40.281 40.800 -0.033 0.000 0.902 86 D HN 0.566 nan 8.370 nan 0.000 0.530 87 R N -0.229 120.246 120.500 -0.041 0.000 3.516 87 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 87 R C 0.631 176.907 176.300 -0.040 0.000 1.098 87 R CA 0.870 56.944 56.100 -0.043 0.000 0.732 87 R CB -3.033 27.242 30.300 -0.041 0.000 1.152 87 R HN 0.453 nan 8.270 nan 0.000 0.455 88 S N -0.059 115.617 115.700 -0.040 0.000 2.575 88 S HA -0.014 4.456 4.470 -0.000 0.000 0.215 88 S C 1.006 175.581 174.600 -0.042 0.000 0.966 88 S CA 0.201 58.378 58.200 -0.039 0.000 0.911 88 S CB 0.112 63.289 63.200 -0.039 0.000 0.780 88 S HN 0.556 nan 8.310 nan 0.000 0.514 89 N N 1.119 119.792 118.700 -0.045 0.000 2.338 89 N HA 0.210 4.950 4.740 -0.000 0.000 0.251 89 N C 0.900 176.381 175.510 -0.048 0.000 1.199 89 N CA -0.377 52.644 53.050 -0.048 0.000 0.879 89 N CB -0.448 38.008 38.487 -0.052 0.000 1.159 89 N HN 0.318 nan 8.380 nan 0.000 0.514 90 L N 0.426 121.623 121.223 -0.044 0.000 2.043 90 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 90 L C 0.952 177.800 176.870 -0.037 0.000 1.075 90 L CA 1.708 56.523 54.840 -0.042 0.000 0.752 90 L CB -0.328 41.709 42.059 -0.037 0.000 0.891 90 L HN 0.075 nan 8.230 nan 0.000 0.432 91 D N -0.476 119.904 120.400 -0.032 0.000 2.384 91 D HA -0.127 4.513 4.640 -0.000 0.000 0.222 91 D C 1.681 177.964 176.300 -0.028 0.000 0.976 91 D CA 0.839 54.823 54.000 -0.026 0.000 0.915 91 D CB 0.031 40.816 40.800 -0.025 0.000 0.896 91 D HN 0.240 nan 8.370 nan 0.000 0.523 92 R N -0.780 119.698 120.500 -0.036 0.000 2.508 92 R HA 0.241 4.581 4.340 -0.000 0.000 0.300 92 R C -0.120 176.151 176.300 -0.049 0.000 0.970 92 R CA -0.226 55.851 56.100 -0.038 0.000 1.102 92 R CB 0.453 30.729 30.300 -0.040 0.000 1.246 92 R HN 0.127 nan 8.270 nan 0.000 0.539 93 C N 0.611 119.879 119.300 -0.053 0.000 2.595 93 C HA 0.724 5.183 4.460 -0.000 0.000 0.384 93 C C 1.415 176.376 174.990 -0.050 0.000 1.289 93 C CA 0.255 59.229 59.018 -0.072 0.000 2.372 93 C CB 0.905 28.599 27.740 -0.077 0.000 2.593 93 C HN 0.773 nan 8.230 nan 0.000 0.639 94 G N 0.540 109.293 108.800 -0.079 0.000 2.366 94 G HA2 0.256 4.216 3.960 -0.000 0.000 0.190 94 G HA3 0.256 4.216 3.960 -0.000 0.000 0.190 94 G C -1.591 173.272 174.900 -0.062 0.000 1.299 94 G CA -0.529 44.595 45.100 0.040 0.000 1.056 94 G HN 0.433 nan 8.290 nan 0.000 0.468 95 F N 1.228 121.135 119.950 -0.073 0.000 2.577 95 F HA 0.776 5.303 4.527 -0.000 0.000 0.318 95 F C 0.846 176.605 175.800 -0.069 0.000 1.065 95 F CA -0.730 57.210 58.000 -0.100 0.000 0.929 95 F CB 2.106 41.022 39.000 -0.141 0.000 1.237 95 F HN 0.417 nan 8.300 nan 0.000 0.468 96 R N 0.051 120.587 120.500 0.060 0.000 2.573 96 R HA 0.483 4.823 4.340 -0.000 0.000 0.272 96 R C 0.994 177.325 176.300 0.051 0.000 1.009 96 R CA -0.343 55.791 56.100 0.056 0.000 1.059 96 R CB 0.684 30.972 30.300 -0.019 0.000 1.112 96 R HN 0.906 nan 8.270 nan 0.000 0.517 97 G N -0.079 108.771 108.800 0.083 0.000 2.511 97 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 97 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 97 G C 0.316 175.252 174.900 0.060 0.000 1.133 97 G CA 0.898 46.004 45.100 0.010 0.000 0.792 97 G HN 0.635 nan 8.290 nan 0.000 0.539 98 S N -1.921 113.870 115.700 0.152 0.000 2.714 98 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 98 S C 0.411 175.109 174.600 0.163 0.000 1.200 98 S CA 0.504 58.816 58.200 0.186 0.000 0.900 98 S CB 0.689 64.061 63.200 0.286 0.000 1.235 98 S HN 0.487 nan 8.310 nan 0.000 0.512 99 S N 0.249 116.054 115.700 0.174 0.000 2.614 99 S HA 0.129 4.599 4.470 -0.000 0.000 0.230 99 S C 1.339 175.964 174.600 0.042 0.000 0.952 99 S CA 0.197 58.438 58.200 0.068 0.000 0.949 99 S CB -1.304 61.977 63.200 0.136 0.000 0.786 99 S HN 1.018 nan 8.310 nan 0.000 0.478 100 Y N 0.876 121.199 120.300 0.038 0.000 2.365 100 Y HA 0.028 4.578 4.550 -0.000 0.000 0.287 100 Y C 1.432 177.345 175.900 0.020 0.000 1.162 100 Y CA 0.437 58.559 58.100 0.035 0.000 1.260 100 Y CB -0.724 37.754 38.460 0.031 0.000 0.976 100 Y HN 0.312 nan 8.280 nan 0.000 0.548 101 L N 0.381 121.207 121.223 -0.661 0.000 2.478 101 L HA 0.155 4.494 4.340 -0.000 0.000 0.223 101 L C 1.812 178.589 176.870 -0.156 0.000 1.140 101 L CA 0.972 55.529 54.840 -0.473 0.000 0.842 101 L CB -0.633 41.022 42.059 -0.672 0.000 0.953 101 L HN 0.672 nan 8.230 nan 0.000 0.452 102 G N 0.808 109.551 108.800 -0.095 0.000 2.132 102 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.234 102 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.234 102 G C 0.217 175.124 174.900 0.013 0.000 0.989 102 G CA -0.299 44.801 45.100 -0.000 0.000 0.676 102 G HN 0.266 nan 8.290 nan 0.000 0.522 103 I N 2.690 123.239 120.570 -0.036 0.000 2.496 103 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 103 I C -0.830 175.297 176.117 0.016 0.000 1.080 103 I CA -1.669 59.623 61.300 -0.015 0.000 1.404 103 I CB 0.675 38.624 38.000 -0.084 0.000 1.403 103 I HN 0.023 nan 8.210 nan 0.000 0.539 104 P HA -0.105 nan 4.420 nan 0.000 0.262 104 P C -0.405 176.949 177.300 0.089 0.000 1.182 104 P CA -0.075 63.069 63.100 0.073 0.000 0.761 104 P CB 0.277 32.009 31.700 0.053 0.000 0.795 105 F N 3.884 123.836 119.950 0.003 0.000 2.549 105 F HA -0.039 4.488 4.527 -0.000 0.000 0.400 105 F C 0.534 176.332 175.800 -0.002 0.000 1.011 105 F CA 0.865 58.870 58.000 0.008 0.000 1.148 105 F CB -0.158 38.864 39.000 0.036 0.000 0.993 105 F HN 0.350 nan 8.300 nan 0.000 0.540 106 N N 7.759 126.149 118.700 -0.516 0.000 2.653 106 N HA 0.287 5.027 4.740 -0.000 0.000 0.261 106 N C -2.880 172.347 175.510 -0.472 0.000 1.216 106 N CA -1.892 50.941 53.050 -0.362 0.000 0.784 106 N CB 1.263 39.639 38.487 -0.185 0.000 1.327 106 N HN 0.157 nan 8.380 nan 0.000 0.539 107 P HA 0.057 nan 4.420 nan 0.000 0.235 107 P C -0.659 176.529 177.300 -0.188 0.000 1.670 107 P CA 0.218 63.137 63.100 -0.302 0.000 1.017 107 P CB -0.595 31.018 31.700 -0.145 0.000 1.945 108 S N -0.983 114.602 115.700 -0.192 0.000 3.549 108 S HA -0.233 4.237 4.470 -0.000 0.000 0.366 108 S C 1.365 175.850 174.600 -0.192 0.000 1.012 108 S CA 1.621 59.710 58.200 -0.185 0.000 1.141 108 S CB -1.566 61.524 63.200 -0.183 0.000 0.910 108 S HN 0.749 nan 8.310 nan 0.000 0.471 109 K N 0.008 120.315 120.400 -0.155 0.000 2.167 109 K HA 0.466 4.786 4.320 -0.000 0.000 0.214 109 K C 0.769 177.311 176.600 -0.098 0.000 1.024 109 K CA 1.157 57.373 56.287 -0.118 0.000 0.951 109 K CB -1.281 31.168 32.500 -0.085 0.000 0.907 109 K HN 0.919 nan 8.250 nan 0.000 0.459 110 N N 2.299 120.948 118.700 -0.085 0.000 2.347 110 N HA 0.435 5.175 4.740 -0.000 0.000 0.253 110 N C -1.910 173.550 175.510 -0.082 0.000 1.274 110 N CA -0.806 52.201 53.050 -0.071 0.000 0.941 110 N CB -0.275 38.179 38.487 -0.055 0.000 1.200 110 N HN 0.522 nan 8.380 nan 0.000 0.514 111 P HA 0.273 nan 4.420 nan 0.000 0.277 111 P C 0.314 177.567 177.300 -0.077 0.000 1.276 111 P CA -0.060 62.996 63.100 -0.074 0.000 0.788 111 P CB -0.124 31.540 31.700 -0.060 0.000 1.114 112 G N -0.861 107.890 108.800 -0.080 0.000 2.365 112 G HA2 0.445 4.404 3.960 -0.000 0.000 0.249 112 G HA3 0.445 4.404 3.960 -0.000 0.000 0.249 112 G C 0.254 175.119 174.900 -0.059 0.000 1.288 112 G CA 0.120 45.172 45.100 -0.080 0.000 0.887 112 G HN 0.726 nan 8.290 nan 0.000 0.524 113 T N 0.857 115.379 114.554 -0.052 0.000 2.747 113 T HA 0.685 5.035 4.350 -0.000 0.000 0.301 113 T C 0.781 175.477 174.700 -0.008 0.000 0.952 113 T CA 0.151 62.234 62.100 -0.028 0.000 0.983 113 T CB 0.327 69.183 68.868 -0.019 0.000 0.930 113 T HN 1.268 nan 8.240 nan 0.000 0.494 114 A N 3.477 126.289 122.820 -0.013 0.000 2.587 114 A HA 0.451 4.771 4.320 -0.000 0.000 0.233 114 A C 0.263 177.874 177.584 0.045 0.000 1.049 114 A CA 0.331 52.365 52.037 -0.004 0.000 0.754 114 A CB -0.133 18.849 19.000 -0.030 0.000 0.977 114 A HN 1.020 nan 8.150 nan 0.000 0.509 115 H N 2.798 121.826 119.070 -0.070 0.000 3.099 115 H HA 0.305 4.861 4.556 -0.000 0.000 0.342 115 H C -2.461 172.807 175.328 -0.101 0.000 1.054 115 H CA -1.308 54.704 56.048 -0.061 0.000 1.328 115 H CB 1.821 31.555 29.762 -0.047 0.000 1.876 115 H HN 0.360 nan 8.280 nan 0.000 0.495 116 P HA -0.113 nan 4.420 nan 0.000 0.217 116 P C 0.073 177.117 177.300 -0.425 0.000 1.148 116 P CA 1.497 64.428 63.100 -0.282 0.000 0.828 116 P CB 0.106 31.560 31.700 -0.410 0.000 0.783 117 Y N -2.487 118.040 120.300 0.378 0.000 2.682 117 Y HA 0.269 4.819 4.550 -0.000 0.000 0.251 117 Y C 0.173 176.048 175.900 -0.042 0.000 1.172 117 Y CA -1.020 57.167 58.100 0.145 0.000 1.186 117 Y CB -0.070 38.479 38.460 0.147 0.000 1.216 117 Y HN -0.159 nan 8.280 nan 0.000 0.540 118 D N 0.953 121.332 120.400 -0.035 0.000 2.339 118 D HA 0.455 5.095 4.640 -0.000 0.000 0.241 118 D C -0.458 175.795 176.300 -0.078 0.000 1.183 118 D CA 0.391 54.278 54.000 -0.190 0.000 0.859 118 D CB 0.695 41.318 40.800 -0.295 0.000 1.067 118 D HN -0.002 nan 8.370 nan 0.000 0.484 119 S N 1.344 117.017 115.700 -0.046 0.000 2.607 119 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 119 S C 0.076 174.674 174.600 -0.003 0.000 1.148 119 S CA -0.887 57.299 58.200 -0.023 0.000 0.833 119 S CB 1.693 64.897 63.200 0.007 0.000 1.130 119 S HN 0.492 nan 8.310 nan 0.000 0.470 120 G N 0.196 108.992 108.800 -0.006 0.000 2.562 120 G HA2 0.474 4.434 3.960 -0.000 0.000 0.275 120 G HA3 0.474 4.434 3.960 -0.000 0.000 0.275 120 G C -0.972 173.970 174.900 0.070 0.000 1.196 120 G CA -0.069 45.051 45.100 0.033 0.000 0.908 120 G HN 0.633 nan 8.290 nan 0.000 0.524 121 H N 0.941 120.007 119.070 -0.007 0.000 2.658 121 H HA 0.225 4.780 4.556 -0.000 0.000 0.337 121 H C 1.074 176.358 175.328 -0.073 0.000 1.009 121 H CA -0.709 55.306 56.048 -0.055 0.000 1.231 121 H CB 1.780 31.524 29.762 -0.031 0.000 1.508 121 H HN 0.390 nan 8.280 nan 0.000 0.517 122 I N 4.002 124.410 120.570 -0.270 0.000 2.185 122 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 122 I C 1.921 178.073 176.117 0.059 0.000 1.088 122 I CA 1.977 63.183 61.300 -0.157 0.000 1.347 122 I CB -0.059 37.744 38.000 -0.328 0.000 1.041 122 I HN 0.709 nan 8.210 nan 0.000 0.415 123 A N -0.254 122.733 122.820 0.278 0.000 2.066 123 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 123 A C 2.082 179.753 177.584 0.144 0.000 1.157 123 A CA 1.095 53.337 52.037 0.341 0.000 0.670 123 A CB -0.259 19.006 19.000 0.442 0.000 0.804 123 A HN 0.429 nan 8.150 nan 0.000 0.453 124 M N -0.948 118.735 119.600 0.139 0.000 2.357 124 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 124 M C 1.996 178.238 176.300 -0.097 0.000 1.095 124 M CA 1.506 56.790 55.300 -0.026 0.000 1.156 124 M CB -1.912 30.706 32.600 0.030 0.000 1.365 124 M HN 0.310 nan 8.290 nan 0.000 0.447 125 T N 0.512 115.072 114.554 0.010 0.000 2.788 125 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 125 T C 1.686 176.266 174.700 -0.200 0.000 1.044 125 T CA 1.397 63.469 62.100 -0.047 0.000 1.139 125 T CB -0.438 68.478 68.868 0.079 0.000 0.867 125 T HN 0.344 nan 8.240 nan 0.000 0.454 126 Y N 3.094 123.262 120.300 -0.220 0.000 2.070 126 Y HA -0.204 4.346 4.550 -0.000 0.000 0.279 126 Y C 2.717 178.401 175.900 -0.360 0.000 1.134 126 Y CA 1.946 59.884 58.100 -0.269 0.000 1.113 126 Y CB -1.319 37.007 38.460 -0.223 0.000 0.981 126 Y HN 0.290 nan 8.280 nan 0.000 0.487 127 T N -1.819 112.136 114.554 -0.999 0.000 2.881 127 T HA -0.064 4.285 4.350 -0.000 0.000 0.270 127 T C 2.203 176.516 174.700 -0.645 0.000 1.068 127 T CA 1.179 62.610 62.100 -1.116 0.000 1.131 127 T CB -1.406 66.940 68.868 -0.871 0.000 0.871 127 T HN 0.458 nan 8.240 nan 0.000 0.479 128 G N 1.941 110.375 108.800 -0.609 0.000 2.453 128 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 128 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 128 G C 1.497 175.964 174.900 -0.722 0.000 1.201 128 G CA 0.752 45.404 45.100 -0.746 0.000 0.784 128 G HN 0.507 nan 8.290 nan 0.000 0.545 129 L N 0.536 121.334 121.223 -0.709 0.000 2.042 129 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 129 L C 3.117 179.831 176.870 -0.260 0.000 1.076 129 L CA 1.353 55.940 54.840 -0.422 0.000 0.749 129 L CB -0.504 41.402 42.059 -0.254 0.000 0.893 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 S N -0.931 114.597 115.700 -0.286 0.000 2.359 130 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 130 S C 2.191 176.744 174.600 -0.078 0.000 1.035 130 S CA 1.668 59.768 58.200 -0.166 0.000 1.018 130 S CB -0.322 62.661 63.200 -0.361 0.000 0.876 130 S HN 0.505 nan 8.310 nan 0.000 0.448 131 C N 1.078 120.305 119.300 -0.122 0.000 2.432 131 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 131 C C 2.535 177.468 174.990 -0.094 0.000 1.249 131 C CA 0.688 59.661 59.018 -0.074 0.000 1.725 131 C CB -1.588 26.101 27.740 -0.085 0.000 2.028 131 C HN 0.587 nan 8.230 nan 0.000 0.477 132 L N 0.344 121.471 121.223 -0.160 0.000 2.013 132 L HA -0.207 4.132 4.340 -0.000 0.000 0.212 132 L C 2.394 179.235 176.870 -0.049 0.000 1.073 132 L CA 1.703 56.466 54.840 -0.128 0.000 0.753 132 L CB -0.567 41.366 42.059 -0.210 0.000 0.890 132 L HN 0.378 nan 8.230 nan 0.000 0.432 133 I N -0.279 120.262 120.570 -0.047 0.000 2.226 133 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 133 I C 2.419 178.523 176.117 -0.021 0.000 1.100 133 I CA 1.453 62.739 61.300 -0.023 0.000 1.374 133 I CB -0.232 37.753 38.000 -0.025 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.537 121.091 120.570 -0.025 0.000 2.286 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 134 I C 2.116 178.217 176.117 -0.027 0.000 1.115 134 I CA 1.436 62.717 61.300 -0.030 0.000 1.392 134 I CB -0.241 37.725 38.000 -0.057 0.000 1.065 134 I HN 0.229 nan 8.210 nan 0.000 0.418 135 L N 0.361 121.572 121.223 -0.021 0.000 2.599 135 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 135 L C 1.632 178.511 176.870 0.015 0.000 1.141 135 L CA 0.661 55.499 54.840 -0.003 0.000 0.877 135 L CB -0.370 41.695 42.059 0.009 0.000 1.009 135 L HN 0.530 nan 8.230 nan 0.000 0.447 136 G N -0.552 108.255 108.800 0.012 0.000 2.175 136 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 136 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 136 G C 0.249 175.176 174.900 0.044 0.000 0.982 136 G CA 0.150 45.263 45.100 0.021 0.000 0.641 136 G HN 0.406 nan 8.290 nan 0.000 0.527 137 D N 0.968 121.406 120.400 0.065 0.000 2.378 137 D HA 0.255 4.895 4.640 -0.000 0.000 0.238 137 D C 1.154 177.525 176.300 0.120 0.000 1.180 137 D CA 0.799 54.870 54.000 0.118 0.000 0.895 137 D CB 0.545 41.445 40.800 0.168 0.000 1.192 137 D HN 0.424 nan 8.370 nan 0.000 0.438 138 D N 0.675 121.174 120.400 0.164 0.000 2.363 138 D HA 0.076 4.716 4.640 -0.000 0.000 0.214 138 D C 0.910 177.398 176.300 0.314 0.000 1.093 138 D CA -0.347 53.769 54.000 0.194 0.000 0.837 138 D CB 0.049 40.955 40.800 0.177 0.000 0.948 138 D HN 0.225 nan 8.370 nan 0.000 0.507 139 L N 0.354 121.764 121.223 0.311 0.000 4.429 139 L HA -0.311 4.029 4.340 -0.000 0.000 0.422 139 L C 1.784 178.821 176.870 0.279 0.000 1.149 139 L CA 1.090 56.141 54.840 0.352 0.000 0.972 139 L CB -2.934 39.362 42.059 0.395 0.000 2.059 139 L HN 0.384 nan 8.230 nan 0.000 0.870 140 S N -1.284 114.545 115.700 0.215 0.000 2.419 140 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 140 S C 1.669 176.279 174.600 0.015 0.000 1.016 140 S CA 1.228 59.481 58.200 0.089 0.000 0.974 140 S CB -0.218 63.022 63.200 0.066 0.000 0.786 140 S HN 0.653 nan 8.310 nan 0.000 0.492 141 R N 0.706 121.204 120.500 -0.004 0.000 2.320 141 R HA 0.319 4.659 4.340 -0.000 0.000 0.211 141 R C -0.580 175.756 176.300 0.061 0.000 0.931 141 R CA -0.068 55.921 56.100 -0.185 0.000 1.071 141 R CB 0.161 29.975 30.300 -0.809 0.000 1.025 141 R HN 0.254 nan 8.270 nan 0.000 0.495 142 V N 1.827 121.878 119.914 0.229 0.000 2.432 142 V HA 0.014 4.134 4.120 -0.000 0.000 0.275 142 V C 0.258 176.390 176.094 0.063 0.000 1.043 142 V CA -0.617 61.830 62.300 0.245 0.000 0.925 142 V CB 1.438 33.428 31.823 0.279 0.000 0.985 142 V HN 0.110 nan 8.190 nan 0.000 0.466 143 D N 4.848 125.258 120.400 0.018 0.000 2.551 143 D HA 0.088 4.727 4.640 -0.000 0.000 0.223 143 D C 1.288 177.566 176.300 -0.037 0.000 1.144 143 D CA -0.058 53.918 54.000 -0.039 0.000 1.025 143 D CB 0.400 41.161 40.800 -0.064 0.000 1.085 143 D HN 0.536 nan 8.370 nan 0.000 0.506 144 K N 1.205 121.569 120.400 -0.060 0.000 2.077 144 K HA -0.212 4.108 4.320 -0.000 0.000 0.213 144 K C 1.583 178.139 176.600 -0.074 0.000 1.051 144 K CA 1.086 57.325 56.287 -0.080 0.000 0.929 144 K CB 0.191 32.586 32.500 -0.174 0.000 0.715 144 K HN 0.316 nan 8.250 nan 0.000 0.451 145 E N 0.430 120.580 120.200 -0.083 0.000 2.110 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 145 E C 2.117 178.687 176.600 -0.050 0.000 0.988 145 E CA 1.261 57.621 56.400 -0.067 0.000 0.804 145 E CB -0.209 29.450 29.700 -0.068 0.000 0.745 145 E HN 0.375 nan 8.360 nan 0.000 0.458 146 A N 0.809 123.599 122.820 -0.051 0.000 1.877 146 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 146 A C 2.667 180.230 177.584 -0.034 0.000 1.186 146 A CA 1.443 53.451 52.037 -0.047 0.000 0.620 146 A CB -0.962 18.002 19.000 -0.060 0.000 0.822 146 A HN 0.344 nan 8.150 nan 0.000 0.443 147 C N -0.654 118.633 119.300 -0.021 0.000 2.413 147 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 147 C C 2.656 177.639 174.990 -0.012 0.000 1.236 147 C CA 1.131 60.151 59.018 0.003 0.000 1.735 147 C CB -1.566 26.200 27.740 0.044 0.000 2.031 147 C HN 0.628 nan 8.230 nan 0.000 0.474 148 L N 0.935 122.142 121.223 -0.027 0.000 2.083 148 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 148 L C 2.854 179.720 176.870 -0.007 0.000 1.083 148 L CA 1.538 56.362 54.840 -0.028 0.000 0.752 148 L CB -0.761 41.273 42.059 -0.042 0.000 0.899 148 L HN 0.362 nan 8.230 nan 0.000 0.433 149 A N 0.335 123.147 122.820 -0.014 0.000 1.898 149 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 149 A C 2.417 179.999 177.584 -0.002 0.000 1.181 149 A CA 1.673 53.704 52.037 -0.010 0.000 0.620 149 A CB -1.176 17.811 19.000 -0.021 0.000 0.819 149 A HN 0.429 nan 8.150 nan 0.000 0.442 150 G N -0.458 108.337 108.800 -0.007 0.000 2.408 150 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 150 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 150 G C 1.583 176.494 174.900 0.019 0.000 1.150 150 G CA 0.889 45.987 45.100 -0.004 0.000 0.776 150 G HN 0.405 nan 8.290 nan 0.000 0.542 151 L N -0.166 121.074 121.223 0.028 0.000 1.970 151 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 151 L C 3.227 180.202 176.870 0.175 0.000 1.071 151 L CA 1.320 56.205 54.840 0.074 0.000 0.751 151 L CB -0.290 41.782 42.059 0.022 0.000 0.889 151 L HN 0.193 nan 8.230 nan 0.000 0.432 152 R N -0.528 120.043 120.500 0.118 0.000 2.119 152 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 152 R C 2.181 178.507 176.300 0.043 0.000 1.146 152 R CA 1.551 57.710 56.100 0.097 0.000 0.962 152 R CB -0.537 29.791 30.300 0.048 0.000 0.863 152 R HN 0.471 nan 8.270 nan 0.000 0.442 153 A N 0.801 123.638 122.820 0.029 0.000 2.019 153 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 153 A C 2.051 179.630 177.584 -0.009 0.000 1.164 153 A CA 1.096 53.132 52.037 -0.002 0.000 0.644 153 A CB -0.345 18.652 19.000 -0.006 0.000 0.805 153 A HN 0.211 nan 8.150 nan 0.000 0.449 154 L N -0.992 120.256 121.223 0.042 0.000 2.341 154 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 154 L C 1.486 178.308 176.870 -0.079 0.000 1.115 154 L CA 0.095 54.967 54.840 0.053 0.000 0.820 154 L CB -0.288 41.873 42.059 0.171 0.000 0.944 154 L HN 0.513 nan 8.230 nan 0.000 0.452 155 Q N 1.271 120.885 119.800 -0.310 0.000 2.332 155 Q HA 0.297 4.637 4.340 -0.000 0.000 0.263 155 Q C -0.574 175.176 176.000 -0.416 0.000 0.979 155 Q CA -0.045 55.262 55.803 -0.827 0.000 0.885 155 Q CB 0.891 29.022 28.738 -1.012 0.000 1.218 155 Q HN 0.227 nan 8.270 nan 0.000 0.405 156 L N 2.227 123.214 121.223 -0.394 0.000 2.416 156 L HA 0.233 4.573 4.340 -0.000 0.000 0.263 156 L C 1.368 178.134 176.870 -0.172 0.000 1.065 156 L CA -1.026 53.687 54.840 -0.212 0.000 0.798 156 L CB 0.534 42.499 42.059 -0.156 0.000 1.267 156 L HN 0.709 nan 8.230 nan 0.000 0.467 157 E N 1.167 121.310 120.200 -0.097 0.000 2.118 157 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 157 E C 1.218 177.793 176.600 -0.041 0.000 0.992 157 E CA 1.552 57.915 56.400 -0.061 0.000 0.804 157 E CB -0.213 29.468 29.700 -0.032 0.000 0.741 157 E HN 0.721 nan 8.360 nan 0.000 0.458 158 D N -1.189 119.198 120.400 -0.023 0.000 2.363 158 D HA 0.002 4.642 4.640 -0.000 0.000 0.226 158 D C 1.324 177.667 176.300 0.072 0.000 1.020 158 D CA 0.986 55.020 54.000 0.058 0.000 0.892 158 D CB 0.017 40.903 40.800 0.143 0.000 0.900 158 D HN 0.212 nan 8.370 nan 0.000 0.531 159 G N -0.192 108.561 108.800 -0.080 0.000 2.258 159 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 159 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 159 G C 0.571 175.293 174.900 -0.296 0.000 1.006 159 G CA 0.432 45.466 45.100 -0.110 0.000 0.620 159 G HN 0.829 nan 8.290 nan 0.000 0.511 160 S N -0.128 115.253 115.700 -0.533 0.000 2.641 160 S HA 0.804 5.274 4.470 -0.000 0.000 0.261 160 S C -0.118 174.235 174.600 -0.411 0.000 1.257 160 S CA -0.222 57.588 58.200 -0.650 0.000 0.983 160 S CB 1.200 63.689 63.200 -1.185 0.000 0.990 160 S HN 0.568 nan 8.310 nan 0.000 0.572 161 F N -1.436 118.431 119.950 -0.138 0.000 2.611 161 F HA 0.602 5.129 4.527 -0.000 0.000 0.324 161 F C 0.294 176.158 175.800 0.106 0.000 1.061 161 F CA -1.018 56.977 58.000 -0.008 0.000 0.954 161 F CB 1.504 40.522 39.000 0.031 0.000 1.301 161 F HN 0.662 nan 8.300 nan 0.000 0.482 162 C N 0.449 119.868 119.300 0.198 0.000 2.407 162 C HA 0.697 5.157 4.460 -0.000 0.000 0.366 162 C C 1.432 176.237 174.990 -0.308 0.000 1.213 162 C CA -0.089 58.966 59.018 0.063 0.000 2.011 162 C CB 1.376 29.114 27.740 -0.004 0.000 2.306 162 C HN 0.970 nan 8.230 nan 0.000 0.527 163 A N 0.568 122.956 122.820 -0.721 0.000 1.984 163 A HA 0.363 4.683 4.320 -0.000 0.000 0.214 163 A C 0.612 177.766 177.584 -0.716 0.000 1.173 163 A CA 1.215 52.523 52.037 -1.215 0.000 0.673 163 A CB -0.169 17.792 19.000 -1.732 0.000 0.830 163 A HN 1.288 nan 8.150 nan 0.000 0.453 164 V N -5.048 114.640 119.914 -0.377 0.000 2.925 164 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 164 V C -2.418 173.625 176.094 -0.084 0.000 1.104 164 V CA -1.686 60.506 62.300 -0.181 0.000 0.954 164 V CB 1.817 33.594 31.823 -0.077 0.000 1.022 164 V HN 0.053 nan 8.190 nan 0.000 0.427 165 P HA -0.109 nan 4.420 nan 0.000 0.219 165 P C 0.942 178.241 177.300 -0.001 0.000 1.146 165 P CA 1.395 64.482 63.100 -0.022 0.000 0.808 165 P CB 0.403 32.092 31.700 -0.018 0.000 0.779 166 E N -0.241 119.972 120.200 0.021 0.000 2.338 166 E HA 0.219 4.569 4.350 -0.000 0.000 0.197 166 E C 1.133 177.757 176.600 0.041 0.000 1.007 166 E CA 0.858 57.288 56.400 0.050 0.000 0.849 166 E CB -0.613 29.148 29.700 0.101 0.000 0.774 166 E HN 0.351 nan 8.360 nan 0.000 0.506 167 G N -0.532 108.280 108.800 0.020 0.000 2.592 167 G HA2 0.258 4.218 3.960 -0.000 0.000 0.685 167 G HA3 0.258 4.218 3.960 -0.000 0.000 0.685 167 G C -0.342 174.577 174.900 0.030 0.000 1.278 167 G CA -0.474 44.639 45.100 0.022 0.000 0.822 167 G HN 0.602 nan 8.290 nan 0.000 0.652 168 S N -0.376 115.349 115.700 0.042 0.000 2.669 168 S HA 0.752 5.222 4.470 -0.000 0.000 0.266 168 S C -0.448 174.222 174.600 0.116 0.000 1.149 168 S CA 0.096 58.344 58.200 0.079 0.000 0.842 168 S CB 1.474 64.712 63.200 0.062 0.000 1.160 168 S HN 2.015 nan 8.310 nan 0.000 0.487 169 E N 1.345 121.647 120.200 0.170 0.000 2.392 169 E HA 0.322 4.671 4.350 -0.000 0.000 0.256 169 E C -0.827 175.913 176.600 0.233 0.000 1.145 169 E CA -0.447 56.048 56.400 0.158 0.000 0.929 169 E CB 0.140 29.920 29.700 0.132 0.000 0.998 169 E HN 0.758 nan 8.360 nan 0.000 0.442 170 N N 0.575 119.361 118.700 0.144 0.000 2.249 170 N HA 0.402 5.142 4.740 -0.000 0.000 0.296 170 N C -1.355 174.170 175.510 0.024 0.000 1.051 170 N CA -0.521 52.615 53.050 0.145 0.000 0.815 170 N CB 2.151 40.678 38.487 0.067 0.000 1.487 170 N HN 0.631 nan 8.380 nan 0.000 0.475 171 D N -0.251 120.114 120.400 -0.058 0.000 2.809 171 D HA 0.106 4.746 4.640 -0.000 0.000 0.336 171 D C 0.580 176.843 176.300 -0.061 0.000 1.367 171 D CA -0.656 53.314 54.000 -0.050 0.000 0.815 171 D CB 0.427 41.171 40.800 -0.093 0.000 1.381 171 D HN 0.217 nan 8.370 nan 0.000 0.471 172 M N 0.078 119.726 119.600 0.080 0.000 2.195 172 M HA 0.030 4.510 4.480 -0.000 0.000 0.260 172 M C 1.825 178.130 176.300 0.009 0.000 1.066 172 M CA 1.802 57.169 55.300 0.112 0.000 1.089 172 M CB -0.399 32.262 32.600 0.101 0.000 1.377 172 M HN 0.463 nan 8.290 nan 0.000 0.411 173 R N -1.308 119.092 120.500 -0.167 0.000 2.096 173 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 173 R C 2.088 178.412 176.300 0.039 0.000 1.139 173 R CA 2.085 58.088 56.100 -0.161 0.000 0.952 173 R CB -0.725 29.309 30.300 -0.443 0.000 0.854 173 R HN 0.433 nan 8.270 nan 0.000 0.436 174 F N -0.348 119.648 119.950 0.077 0.000 2.456 174 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 174 F C 2.271 178.015 175.800 -0.093 0.000 1.104 174 F CA -0.114 57.894 58.000 0.012 0.000 1.435 174 F CB -0.002 39.025 39.000 0.045 0.000 1.078 174 F HN -0.166 nan 8.300 nan 0.000 0.546 175 V N -0.333 119.677 119.914 0.161 0.000 2.358 175 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 175 V C 2.039 178.136 176.094 0.006 0.000 1.047 175 V CA 1.791 64.154 62.300 0.106 0.000 1.035 175 V CB -0.756 31.196 31.823 0.215 0.000 0.658 175 V HN 0.383 nan 8.190 nan 0.000 0.452 176 Y N 0.309 120.581 120.300 -0.047 0.000 2.181 176 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 176 Y C 2.548 178.316 175.900 -0.219 0.000 1.146 176 Y CA 1.651 59.694 58.100 -0.095 0.000 1.164 176 Y CB -0.747 37.693 38.460 -0.034 0.000 0.982 176 Y HN 0.241 nan 8.280 nan 0.000 0.515 177 C N 0.378 119.514 119.300 -0.274 0.000 2.432 177 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 177 C C 3.082 177.789 174.990 -0.471 0.000 1.249 177 C CA 1.266 60.016 59.018 -0.446 0.000 1.725 177 C CB -1.774 25.932 27.740 -0.056 0.000 2.028 177 C HN 0.739 nan 8.230 nan 0.000 0.477 178 A N 0.413 122.926 122.820 -0.512 0.000 1.883 178 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 178 A C 2.263 179.582 177.584 -0.443 0.000 1.186 178 A CA 2.415 54.065 52.037 -0.646 0.000 0.624 178 A CB -0.876 17.270 19.000 -1.424 0.000 0.822 178 A HN 0.565 nan 8.150 nan 0.000 0.444 179 S N -0.911 114.592 115.700 -0.329 0.000 2.359 179 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 179 S C 1.956 176.366 174.600 -0.317 0.000 1.035 179 S CA 1.478 59.594 58.200 -0.139 0.000 1.018 179 S CB -0.752 62.479 63.200 0.051 0.000 0.876 179 S HN 0.716 nan 8.310 nan 0.000 0.448 180 C N 1.285 120.277 119.300 -0.513 0.000 2.425 180 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 180 C C 2.442 177.294 174.990 -0.230 0.000 1.280 180 C CA 0.289 59.041 59.018 -0.444 0.000 1.744 180 C CB -1.390 25.848 27.740 -0.836 0.000 1.989 180 C HN 0.548 nan 8.230 nan 0.000 0.491 181 I N -0.065 120.340 120.570 -0.276 0.000 2.142 181 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 181 I C 2.608 178.556 176.117 -0.282 0.000 1.078 181 I CA 1.463 62.646 61.300 -0.196 0.000 1.343 181 I CB -0.598 37.290 38.000 -0.187 0.000 1.046 181 I HN 0.351 nan 8.210 nan 0.000 0.405 182 C N -0.125 118.874 119.300 -0.502 0.000 2.413 182 C HA -0.241 4.219 4.460 -0.000 0.000 0.276 182 C C 2.818 177.266 174.990 -0.903 0.000 1.248 182 C CA 0.844 59.359 59.018 -0.838 0.000 1.742 182 C CB -1.047 25.847 27.740 -1.409 0.000 2.017 182 C HN 0.512 nan 8.230 nan 0.000 0.481 183 Y N 0.932 120.743 120.300 -0.816 0.000 2.145 183 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 183 Y C 2.489 178.363 175.900 -0.043 0.000 1.145 183 Y CA 1.795 59.715 58.100 -0.301 0.000 1.148 183 Y CB -0.367 38.068 38.460 -0.041 0.000 0.981 183 Y HN 0.239 nan 8.280 nan 0.000 0.507 184 M N -0.597 119.081 119.600 0.130 0.000 2.175 184 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 184 M C 1.713 178.163 176.300 0.250 0.000 1.063 184 M CA 1.424 56.845 55.300 0.203 0.000 1.119 184 M CB -0.259 32.423 32.600 0.138 0.000 1.377 184 M HN 0.258 nan 8.290 nan 0.000 0.415 185 L N -0.032 121.232 121.223 0.068 0.000 2.599 185 L HA 0.018 4.358 4.340 -0.000 0.000 0.230 185 L C 0.444 177.315 176.870 0.001 0.000 1.141 185 L CA -0.155 54.748 54.840 0.105 0.000 0.877 185 L CB -0.861 41.171 42.059 -0.046 0.000 1.009 185 L HN 0.438 nan 8.230 nan 0.000 0.447 186 N N 2.007 120.572 118.700 -0.225 0.000 2.707 186 N HA -0.269 4.471 4.740 -0.000 0.000 0.253 186 N C -0.440 174.946 175.510 -0.207 0.000 0.998 186 N CA 0.445 53.249 53.050 -0.409 0.000 0.751 186 N CB -0.877 37.084 38.487 -0.878 0.000 0.920 186 N HN 0.457 nan 8.380 nan 0.000 0.539 187 N N -0.059 118.476 118.700 -0.274 0.000 2.572 187 N HA 0.176 4.916 4.740 -0.000 0.000 0.287 187 N C -0.832 174.534 175.510 -0.239 0.000 1.136 187 N CA -0.566 52.397 53.050 -0.145 0.000 0.900 187 N CB 0.076 38.495 38.487 -0.114 0.000 1.484 187 N HN 0.279 nan 8.380 nan 0.000 0.526 188 W N 2.033 123.332 121.300 -0.002 0.000 3.400 188 W HA 0.157 4.817 4.660 -0.000 0.000 0.347 188 W C 1.844 178.377 176.519 0.024 0.000 1.218 188 W CA -0.132 57.225 57.345 0.019 0.000 1.837 188 W CB 0.100 29.577 29.460 0.029 0.000 1.067 188 W HN 0.651 nan 8.180 nan 0.000 0.701 189 S N -1.347 114.431 115.700 0.131 0.000 2.555 189 S HA -0.002 4.467 4.470 -0.000 0.000 0.230 189 S C 1.952 176.600 174.600 0.079 0.000 0.978 189 S CA 0.856 59.113 58.200 0.096 0.000 0.934 189 S CB -0.418 62.809 63.200 0.045 0.000 0.766 189 S HN 0.263 nan 8.310 nan 0.000 0.533 190 G N 1.407 110.240 108.800 0.054 0.000 2.679 190 G HA2 0.306 4.266 3.960 -0.000 0.000 0.212 190 G HA3 0.306 4.266 3.960 -0.000 0.000 0.212 190 G C 0.363 175.357 174.900 0.157 0.000 1.137 190 G CA 0.577 45.708 45.100 0.051 0.000 0.787 190 G HN 0.754 nan 8.290 nan 0.000 0.534 191 M N -2.329 117.401 119.600 0.217 0.000 2.644 191 M HA 0.483 4.963 4.480 -0.000 0.000 0.273 191 M C -2.197 174.237 176.300 0.223 0.000 1.253 191 M CA -1.041 54.445 55.300 0.310 0.000 0.852 191 M CB 2.084 34.983 32.600 0.500 0.000 1.708 191 M HN -0.173 nan 8.290 nan 0.000 0.471 192 D N 2.146 122.642 120.400 0.159 0.000 2.494 192 D HA 0.261 4.901 4.640 -0.000 0.000 0.217 192 D C 0.653 177.022 176.300 0.115 0.000 1.153 192 D CA -0.166 53.891 54.000 0.094 0.000 0.954 192 D CB 0.855 41.672 40.800 0.027 0.000 1.034 192 D HN 0.840 nan 8.370 nan 0.000 0.518 193 M N 3.182 122.860 119.600 0.131 0.000 2.144 193 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 193 M C 1.858 178.183 176.300 0.041 0.000 1.067 193 M CA 1.523 56.881 55.300 0.097 0.000 1.095 193 M CB 0.149 32.759 32.600 0.017 0.000 1.365 193 M HN 0.276 nan 8.290 nan 0.000 0.406 194 K N 0.157 120.569 120.400 0.021 0.000 2.026 194 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 194 K C 1.819 178.428 176.600 0.014 0.000 1.048 194 K CA 1.655 57.942 56.287 0.001 0.000 0.929 194 K CB -0.007 32.490 32.500 -0.005 0.000 0.713 194 K HN 0.338 nan 8.250 nan 0.000 0.439 195 K N -0.165 120.251 120.400 0.027 0.000 2.097 195 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 195 K C 2.106 178.751 176.600 0.076 0.000 1.050 195 K CA 0.987 57.293 56.287 0.031 0.000 0.938 195 K CB -0.054 32.445 32.500 -0.001 0.000 0.718 195 K HN 0.206 nan 8.250 nan 0.000 0.442 196 A N 1.524 124.406 122.820 0.103 0.000 1.877 196 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 196 A C 2.081 179.762 177.584 0.162 0.000 1.186 196 A CA 1.272 53.417 52.037 0.180 0.000 0.620 196 A CB -0.576 18.578 19.000 0.257 0.000 0.822 196 A HN 0.168 nan 8.150 nan 0.000 0.443 197 I N -0.477 120.138 120.570 0.075 0.000 2.286 197 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 197 I C 2.849 178.958 176.117 -0.013 0.000 1.115 197 I CA 1.523 62.822 61.300 -0.001 0.000 1.392 197 I CB -0.259 37.703 38.000 -0.063 0.000 1.065 197 I HN 0.451 nan 8.210 nan 0.000 0.418 198 S N 0.222 115.932 115.700 0.017 0.000 2.368 198 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 198 S C 2.191 176.811 174.600 0.033 0.000 1.030 198 S CA 1.375 59.580 58.200 0.007 0.000 0.999 198 S CB -0.463 62.750 63.200 0.022 0.000 0.844 198 S HN 0.496 nan 8.310 nan 0.000 0.459 199 Y N 1.793 122.090 120.300 -0.005 0.000 2.145 199 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 199 Y C 1.962 177.872 175.900 0.017 0.000 1.145 199 Y CA 1.867 59.973 58.100 0.011 0.000 1.148 199 Y CB -0.399 38.081 38.460 0.032 0.000 0.981 199 Y HN 0.302 nan 8.280 nan 0.000 0.507 200 I N -0.256 120.379 120.570 0.109 0.000 2.208 200 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 200 I C 2.596 178.713 176.117 -0.000 0.000 1.097 200 I CA 1.458 62.792 61.300 0.057 0.000 1.363 200 I CB -0.456 37.599 38.000 0.091 0.000 1.051 200 I HN 0.185 nan 8.210 nan 0.000 0.413 201 R N 0.626 121.092 120.500 -0.057 0.000 2.070 201 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 201 R C 2.406 178.693 176.300 -0.020 0.000 1.137 201 R CA 1.338 57.420 56.100 -0.030 0.000 0.945 201 R CB -0.310 29.920 30.300 -0.116 0.000 0.845 201 R HN 0.325 nan 8.270 nan 0.000 0.430 202 R N 0.447 120.884 120.500 -0.105 0.000 2.249 202 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 202 R C 2.148 178.334 176.300 -0.190 0.000 1.121 202 R CA 1.472 57.489 56.100 -0.138 0.000 0.997 202 R CB -0.118 30.079 30.300 -0.172 0.000 0.867 202 R HN 0.275 nan 8.270 nan 0.000 0.465 203 S N -0.226 115.331 115.700 -0.238 0.000 2.562 203 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 203 S C 0.930 175.431 174.600 -0.165 0.000 0.975 203 S CA -0.211 57.844 58.200 -0.241 0.000 0.918 203 S CB -0.015 63.018 63.200 -0.278 0.000 0.772 203 S HN 0.193 nan 8.310 nan 0.000 0.531 204 M N 3.079 122.615 119.600 -0.108 0.000 2.246 204 M HA 0.234 4.714 4.480 -0.000 0.000 0.350 204 M C 0.342 176.547 176.300 -0.158 0.000 1.406 204 M CA -0.009 55.205 55.300 -0.143 0.000 1.089 204 M CB 0.788 33.350 32.600 -0.062 0.000 1.782 204 M HN 0.322 nan 8.290 nan 0.000 0.457 205 S N 3.478 119.024 115.700 -0.257 0.000 2.681 205 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 205 S C 0.726 175.184 174.600 -0.236 0.000 1.209 205 S CA -0.448 57.596 58.200 -0.259 0.000 0.988 205 S CB 0.509 63.446 63.200 -0.438 0.000 1.006 205 S HN 0.747 nan 8.310 nan 0.000 0.558 206 Y N 0.640 120.900 120.300 -0.068 0.000 2.421 206 Y HA 0.064 4.614 4.550 -0.000 0.000 0.292 206 Y C 1.479 177.364 175.900 -0.024 0.000 1.136 206 Y CA 1.253 59.331 58.100 -0.038 0.000 1.255 206 Y CB -0.752 37.697 38.460 -0.019 0.000 0.991 206 Y HN 0.636 nan 8.280 nan 0.000 0.552 207 D N -0.971 118.969 120.400 -0.766 0.000 2.328 207 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 207 D C 0.179 176.358 176.300 -0.202 0.000 1.066 207 D CA 0.430 54.212 54.000 -0.362 0.000 0.861 207 D CB -0.684 39.899 40.800 -0.363 0.000 0.912 207 D HN 0.461 nan 8.370 nan 0.000 0.521 208 N N -1.023 117.495 118.700 -0.303 0.000 2.965 208 N HA -0.101 4.639 4.740 -0.000 0.000 0.232 208 N C 0.670 175.864 175.510 -0.527 0.000 0.913 208 N CA 1.171 54.045 53.050 -0.294 0.000 0.981 208 N CB -1.566 36.851 38.487 -0.117 0.000 1.077 208 N HN 0.492 nan 8.380 nan 0.000 0.589 209 G N -0.000 108.189 108.800 -1.018 0.000 2.547 209 G HA2 0.603 4.562 3.960 -0.000 0.000 0.291 209 G HA3 0.603 4.562 3.960 -0.000 0.000 0.291 209 G C -0.268 174.119 174.900 -0.855 0.000 1.211 209 G CA -0.383 43.785 45.100 -1.553 0.000 0.950 209 G HN 0.034 nan 8.290 nan 0.000 0.504 210 L N 0.445 121.250 121.223 -0.696 0.000 2.307 210 L HA 0.677 5.017 4.340 -0.000 0.000 0.284 210 L C 0.788 177.477 176.870 -0.302 0.000 1.023 210 L CA -0.518 54.099 54.840 -0.372 0.000 0.810 210 L CB 1.165 43.092 42.059 -0.220 0.000 1.231 210 L HN 0.705 nan 8.230 nan 0.000 0.423 211 A N 2.259 124.948 122.820 -0.219 0.000 2.263 211 A HA 0.493 4.813 4.320 -0.000 0.000 0.318 211 A C 0.790 178.315 177.584 -0.098 0.000 1.111 211 A CA -0.343 51.607 52.037 -0.144 0.000 0.901 211 A CB 0.591 19.514 19.000 -0.129 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.617 119.138 119.800 -0.076 0.000 2.224 212 Q HA 0.080 4.420 4.340 -0.000 0.000 0.203 212 Q C 0.744 176.775 176.000 0.051 0.000 0.970 212 Q CA 1.383 57.164 55.803 -0.038 0.000 0.865 212 Q CB -0.047 28.645 28.738 -0.077 0.000 0.922 212 Q HN 0.902 nan 8.270 nan 0.000 0.445 213 G N -1.431 107.351 108.800 -0.030 0.000 2.576 213 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 213 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 213 G C -1.535 173.272 174.900 -0.156 0.000 1.442 213 G CA -0.386 44.659 45.100 -0.091 0.000 0.792 213 G HN 0.136 nan 8.290 nan 0.000 0.491 214 A N -0.749 121.941 122.820 -0.217 0.000 2.567 214 A HA 0.511 4.831 4.320 -0.000 0.000 0.240 214 A C 1.788 179.334 177.584 -0.063 0.000 1.053 214 A CA 1.845 53.798 52.037 -0.141 0.000 0.755 214 A CB -0.363 18.561 19.000 -0.126 0.000 0.978 214 A HN 2.854 nan 8.150 nan 0.000 0.507 215 G N 0.908 109.683 108.800 -0.042 0.000 2.304 215 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 215 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 215 G C 0.228 175.133 174.900 0.009 0.000 1.014 215 G CA 0.391 45.490 45.100 -0.001 0.000 0.619 215 G HN 0.788 nan 8.290 nan 0.000 0.525 216 L N 1.371 122.584 121.223 -0.017 0.000 2.476 216 L HA 0.451 4.791 4.340 -0.000 0.000 0.255 216 L C 1.083 177.942 176.870 -0.017 0.000 1.218 216 L CA -0.418 54.416 54.840 -0.010 0.000 0.819 216 L CB 0.531 42.575 42.059 -0.024 0.000 1.119 216 L HN 0.503 nan 8.230 nan 0.000 0.485 217 E N 0.392 120.594 120.200 0.003 0.000 2.366 217 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 217 E C -0.249 176.328 176.600 -0.038 0.000 1.015 217 E CA -0.422 55.980 56.400 0.003 0.000 0.906 217 E CB 0.669 30.398 29.700 0.049 0.000 0.979 217 E HN 0.632 nan 8.360 nan 0.000 0.443 218 S N 4.509 120.124 115.700 -0.141 0.000 2.563 218 S HA -0.002 4.468 4.470 -0.000 0.000 0.284 218 S C -0.183 174.389 174.600 -0.047 0.000 1.331 218 S CA -0.358 57.670 58.200 -0.287 0.000 1.047 218 S CB 0.787 63.562 63.200 -0.708 0.000 0.859 218 S HN 0.680 nan 8.310 nan 0.000 0.514 219 H N 0.636 119.593 119.070 -0.189 0.000 2.974 219 H HA 0.357 4.913 4.556 -0.000 0.000 0.366 219 H C 1.109 176.516 175.328 0.131 0.000 1.155 219 H CA 0.009 56.083 56.048 0.043 0.000 1.186 219 H CB 1.540 31.286 29.762 -0.027 0.000 1.799 219 H HN 0.723 nan 8.280 nan 0.000 0.541 220 G N 1.873 110.699 108.800 0.043 0.000 2.442 220 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 220 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 220 G C 1.447 176.525 174.900 0.297 0.000 1.141 220 G CA 0.871 46.129 45.100 0.263 0.000 0.763 220 G HN 0.656 nan 8.290 nan 0.000 0.554 221 G N 0.915 109.961 108.800 0.409 0.000 2.404 221 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 221 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 221 G C 2.225 177.078 174.900 -0.077 0.000 1.174 221 G CA 1.817 46.840 45.100 -0.128 0.000 0.780 221 G HN 0.652 nan 8.290 nan 0.000 0.537 222 S N -0.030 115.689 115.700 0.032 0.000 2.406 222 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 222 S C 2.214 176.801 174.600 -0.022 0.000 1.020 222 S CA 1.791 59.968 58.200 -0.039 0.000 0.965 222 S CB -0.591 62.570 63.200 -0.064 0.000 0.798 222 S HN 0.250 nan 8.310 nan 0.000 0.488 223 T N 2.033 116.588 114.554 0.002 0.000 2.746 223 T HA 0.014 4.364 4.350 -0.000 0.000 0.267 223 T C 1.260 175.972 174.700 0.020 0.000 1.039 223 T CA 1.397 63.477 62.100 -0.033 0.000 1.142 223 T CB -0.536 68.317 68.868 -0.026 0.000 0.866 223 T HN 0.501 nan 8.240 nan 0.000 0.444 224 F N 1.505 121.443 119.950 -0.020 0.000 2.075 224 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 224 F C 2.440 178.184 175.800 -0.095 0.000 1.113 224 F CA 0.746 58.725 58.000 -0.035 0.000 1.218 224 F CB -0.907 38.117 39.000 0.040 0.000 0.984 224 F HN 0.148 nan 8.300 nan 0.000 0.472 225 C N 1.048 120.206 119.300 -0.238 0.000 2.413 225 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 225 C C 3.101 178.003 174.990 -0.147 0.000 1.248 225 C CA 1.338 60.171 59.018 -0.309 0.000 1.742 225 C CB -1.979 25.723 27.740 -0.064 0.000 2.017 225 C HN 0.757 nan 8.230 nan 0.000 0.481 226 G N 0.500 109.260 108.800 -0.067 0.000 2.414 226 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 226 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 226 G C 1.377 176.284 174.900 0.012 0.000 1.188 226 G CA 0.739 45.852 45.100 0.023 0.000 0.783 226 G HN 0.354 nan 8.290 nan 0.000 0.537 227 I N 2.060 122.603 120.570 -0.045 0.000 2.179 227 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 227 I C 3.269 179.336 176.117 -0.085 0.000 1.088 227 I CA 1.229 62.516 61.300 -0.022 0.000 1.357 227 I CB -1.370 36.605 38.000 -0.041 0.000 1.051 227 I HN 0.261 nan 8.210 nan 0.000 0.409 228 A N 0.165 122.811 122.820 -0.289 0.000 1.933 228 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 228 A C 2.601 180.186 177.584 0.001 0.000 1.175 228 A CA 2.046 53.931 52.037 -0.254 0.000 0.628 228 A CB -0.747 17.795 19.000 -0.764 0.000 0.814 228 A HN 0.413 nan 8.150 nan 0.000 0.444 229 S N -0.151 115.586 115.700 0.062 0.000 2.356 229 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 229 S C 1.838 176.494 174.600 0.094 0.000 1.032 229 S CA 1.472 59.754 58.200 0.136 0.000 1.005 229 S CB -0.455 62.838 63.200 0.156 0.000 0.867 229 S HN 0.521 nan 8.310 nan 0.000 0.449 230 L N 0.633 121.890 121.223 0.056 0.000 2.046 230 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 230 L C 2.577 179.459 176.870 0.021 0.000 1.077 230 L CA 0.907 55.761 54.840 0.022 0.000 0.747 230 L CB -0.742 41.340 42.059 0.038 0.000 0.896 230 L HN 0.426 nan 8.230 nan 0.000 0.432 231 C N -0.574 118.751 119.300 0.041 0.000 2.429 231 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 231 C C 2.648 177.684 174.990 0.077 0.000 1.262 231 C CA 0.142 59.192 59.018 0.054 0.000 1.733 231 C CB -0.739 27.034 27.740 0.055 0.000 2.010 231 C HN 0.395 nan 8.230 nan 0.000 0.483 232 L N 0.291 121.564 121.223 0.084 0.000 2.131 232 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 232 L C 2.318 179.367 176.870 0.298 0.000 1.092 232 L CA 1.808 56.735 54.840 0.146 0.000 0.759 232 L CB -0.672 41.473 42.059 0.144 0.000 0.903 232 L HN 0.372 nan 8.230 nan 0.000 0.435 233 M N -1.544 118.061 119.600 0.008 0.000 2.595 233 M HA 0.210 4.690 4.480 -0.000 0.000 0.248 233 M C 1.183 177.348 176.300 -0.224 0.000 1.119 233 M CA 0.672 55.715 55.300 -0.428 0.000 1.079 233 M CB -0.174 32.129 32.600 -0.495 0.000 1.472 233 M HN 0.310 nan 8.290 nan 0.000 0.501 234 G N 2.243 111.018 108.800 -0.042 0.000 2.314 234 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 234 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 234 G C 0.286 175.156 174.900 -0.050 0.000 1.059 234 G CA 0.233 45.328 45.100 -0.009 0.000 0.982 234 G HN 0.554 nan 8.290 nan 0.000 0.505 235 K N -0.682 119.683 120.400 -0.058 0.000 2.589 235 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 235 K C 1.957 178.532 176.600 -0.043 0.000 1.114 235 K CA -0.512 55.733 56.287 -0.068 0.000 1.070 235 K CB 0.360 32.789 32.500 -0.117 0.000 0.860 235 K HN 0.351 nan 8.250 nan 0.000 0.536 236 L N 1.618 122.845 121.223 0.007 0.000 1.971 236 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 236 L C 1.884 178.799 176.870 0.075 0.000 1.072 236 L CA 1.887 56.767 54.840 0.066 0.000 0.758 236 L CB 0.009 42.121 42.059 0.090 0.000 0.889 236 L HN 0.301 nan 8.230 nan 0.000 0.433 237 E N -0.361 119.871 120.200 0.054 0.000 2.118 237 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 237 E C 1.886 178.501 176.600 0.024 0.000 0.992 237 E CA 1.478 57.910 56.400 0.052 0.000 0.804 237 E CB -0.217 29.506 29.700 0.038 0.000 0.741 237 E HN 0.619 nan 8.360 nan 0.000 0.458 238 E N 0.804 120.996 120.200 -0.013 0.000 2.152 238 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 238 E C 2.014 178.563 176.600 -0.084 0.000 0.983 238 E CA 0.642 57.018 56.400 -0.041 0.000 0.818 238 E CB 0.365 30.032 29.700 -0.055 0.000 0.758 238 E HN 0.023 nan 8.360 nan 0.000 0.467 239 V N 0.284 120.111 119.914 -0.145 0.000 2.446 239 V HA 0.016 4.135 4.120 -0.000 0.000 0.244 239 V C 0.706 176.557 176.094 -0.403 0.000 1.039 239 V CA 0.943 63.044 62.300 -0.332 0.000 1.045 239 V CB -0.146 31.366 31.823 -0.519 0.000 0.681 239 V HN 0.098 nan 8.190 nan 0.000 0.459 240 F N 0.531 120.473 119.950 -0.013 0.000 2.469 240 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 240 F C 0.872 176.669 175.800 -0.005 0.000 1.103 240 F CA -0.730 57.263 58.000 -0.012 0.000 0.979 240 F CB 1.559 40.552 39.000 -0.013 0.000 1.137 240 F HN -0.016 nan 8.300 nan 0.000 0.463 241 S N 1.087 116.911 115.700 0.208 0.000 2.608 241 S HA 0.055 4.525 4.470 -0.000 0.000 0.261 241 S C 1.121 175.781 174.600 0.100 0.000 1.314 241 S CA -0.412 57.855 58.200 0.113 0.000 0.992 241 S CB 1.170 64.420 63.200 0.082 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.541 120.781 120.200 0.066 0.000 2.077 242 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 242 E C 2.070 178.693 176.600 0.039 0.000 0.989 242 E CA 1.330 57.761 56.400 0.052 0.000 0.800 242 E CB -0.190 29.534 29.700 0.040 0.000 0.746 242 E HN 0.568 nan 8.360 nan 0.000 0.452 243 K N 0.500 120.922 120.400 0.037 0.000 2.057 243 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 243 K C 1.868 178.476 176.600 0.014 0.000 1.049 243 K CA 1.849 58.151 56.287 0.025 0.000 0.931 243 K CB -0.334 32.181 32.500 0.026 0.000 0.714 243 K HN 0.388 nan 8.250 nan 0.000 0.440 244 E N 0.015 120.230 120.200 0.026 0.000 2.047 244 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 244 E C 2.202 178.740 176.600 -0.103 0.000 0.987 244 E CA 1.658 58.046 56.400 -0.020 0.000 0.799 244 E CB -0.189 29.560 29.700 0.082 0.000 0.752 244 E HN 0.323 nan 8.360 nan 0.000 0.449 245 L N 1.286 122.483 121.223 -0.043 0.000 2.083 245 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 245 L C 2.047 178.898 176.870 -0.031 0.000 1.083 245 L CA 0.662 55.468 54.840 -0.057 0.000 0.752 245 L CB -0.429 41.646 42.059 0.027 0.000 0.899 245 L HN 0.176 nan 8.230 nan 0.000 0.433 246 N N 0.262 118.959 118.700 -0.006 0.000 2.188 246 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 246 N C 1.927 177.441 175.510 0.006 0.000 1.018 246 N CA 1.165 54.221 53.050 0.010 0.000 0.858 246 N CB -0.183 38.312 38.487 0.013 0.000 0.989 246 N HN 0.354 nan 8.380 nan 0.000 0.426 247 R N 0.542 121.033 120.500 -0.015 0.000 2.075 247 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 247 R C 2.299 178.601 176.300 0.004 0.000 1.126 247 R CA 0.751 56.847 56.100 -0.007 0.000 0.963 247 R CB -0.250 30.030 30.300 -0.032 0.000 0.858 247 R HN 0.225 nan 8.270 nan 0.000 0.435 248 I N 1.081 121.608 120.570 -0.071 0.000 2.226 248 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 248 I C 2.125 178.287 176.117 0.075 0.000 1.100 248 I CA 1.437 62.695 61.300 -0.070 0.000 1.374 248 I CB -0.245 37.610 38.000 -0.242 0.000 1.057 248 I HN 0.131 nan 8.210 nan 0.000 0.413 249 K N 0.407 120.838 120.400 0.053 0.000 2.032 249 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 249 K C 2.254 178.923 176.600 0.116 0.000 1.048 249 K CA 1.491 57.835 56.287 0.096 0.000 0.927 249 K CB -0.254 32.294 32.500 0.080 0.000 0.712 249 K HN 0.072 nan 8.250 nan 0.000 0.441 250 R N 0.633 121.190 120.500 0.094 0.000 2.083 250 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 250 R C 1.872 178.233 176.300 0.102 0.000 1.137 250 R CA 1.782 57.929 56.100 0.079 0.000 0.951 250 R CB -0.847 29.490 30.300 0.061 0.000 0.851 250 R HN 0.399 nan 8.270 nan 0.000 0.434 251 W N -0.133 121.151 121.300 -0.026 0.000 2.358 251 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 251 W C 2.059 178.583 176.519 0.008 0.000 1.208 251 W CA 1.759 59.086 57.345 -0.030 0.000 1.274 251 W CB -0.573 28.843 29.460 -0.072 0.000 1.138 251 W HN 0.168 nan 8.180 nan 0.000 0.515 252 C N -0.201 119.285 119.300 0.310 0.000 2.436 252 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 252 C C 2.682 177.713 174.990 0.067 0.000 1.241 252 C CA 1.223 60.364 59.018 0.205 0.000 1.721 252 C CB -1.528 26.375 27.740 0.272 0.000 2.043 252 C HN 0.447 nan 8.230 nan 0.000 0.472 253 I N 0.526 121.151 120.570 0.091 0.000 2.700 253 I HA -0.159 4.010 4.170 -0.000 0.000 0.261 253 I C 1.989 178.088 176.117 -0.030 0.000 1.219 253 I CA 1.152 62.505 61.300 0.088 0.000 1.463 253 I CB -0.073 37.984 38.000 0.095 0.000 1.092 253 I HN 0.285 nan 8.210 nan 0.000 0.452 254 M N -0.277 119.250 119.600 -0.122 0.000 2.619 254 M HA -0.011 4.469 4.480 -0.000 0.000 0.251 254 M C 1.676 177.817 176.300 -0.264 0.000 1.106 254 M CA 0.812 55.995 55.300 -0.194 0.000 1.086 254 M CB -0.825 31.642 32.600 -0.221 0.000 1.465 254 M HN 0.155 nan 8.290 nan 0.000 0.506 255 R N 0.300 120.650 120.500 -0.250 0.000 2.236 255 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 255 R C 0.874 176.892 176.300 -0.470 0.000 1.036 255 R CA 0.195 56.154 56.100 -0.236 0.000 1.001 255 R CB -0.571 29.712 30.300 -0.030 0.000 0.896 255 R HN 0.534 nan 8.270 nan 0.000 0.464 256 Q N 1.165 120.670 119.800 -0.491 0.000 2.293 256 Q HA -0.003 4.337 4.340 -0.000 0.000 0.263 256 Q C 0.234 175.874 176.000 -0.600 0.000 1.002 256 Q CA 0.024 55.306 55.803 -0.869 0.000 0.910 256 Q CB 0.882 29.085 28.738 -0.892 0.000 1.185 256 Q HN -0.006 nan 8.270 nan 0.000 0.401 257 Q N 2.770 122.210 119.800 -0.600 0.000 2.462 257 Q HA 0.085 4.425 4.340 -0.000 0.000 0.224 257 Q C 0.268 176.083 176.000 -0.309 0.000 0.911 257 Q CA 1.486 57.038 55.803 -0.419 0.000 0.925 257 Q CB 0.548 29.033 28.738 -0.422 0.000 1.063 257 Q HN 0.865 nan 8.270 nan 0.000 0.572 258 N N -1.169 117.329 118.700 -0.336 0.000 2.539 258 N HA 0.058 4.798 4.740 -0.000 0.000 0.326 258 N C 0.792 176.170 175.510 -0.219 0.000 0.622 258 N CA 0.444 53.379 53.050 -0.192 0.000 1.237 258 N CB -0.264 38.171 38.487 -0.086 0.000 1.806 258 N HN 0.097 nan 8.380 nan 0.000 1.552 259 G N -0.958 107.647 108.800 -0.325 0.000 2.641 259 G HA2 0.556 4.516 3.960 -0.000 0.000 0.239 259 G HA3 0.556 4.516 3.960 -0.000 0.000 0.239 259 G C -1.405 173.273 174.900 -0.369 0.000 1.402 259 G CA -0.285 44.663 45.100 -0.253 0.000 1.046 259 G HN 0.130 nan 8.290 nan 0.000 0.565 260 Y N -0.660 119.559 120.300 -0.134 0.000 2.485 260 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 260 Y C 0.584 176.487 175.900 0.004 0.000 0.998 260 Y CA -0.846 57.209 58.100 -0.074 0.000 1.059 260 Y CB 1.788 40.289 38.460 0.069 0.000 1.234 260 Y HN 0.718 nan 8.280 nan 0.000 0.461 261 H N -1.474 117.569 119.070 -0.044 0.000 2.651 261 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 261 H C 0.450 175.423 175.328 -0.590 0.000 1.178 261 H CA -0.915 54.996 56.048 -0.228 0.000 1.224 261 H CB 2.025 31.664 29.762 -0.206 0.000 1.702 261 H HN 0.822 nan 8.280 nan 0.000 0.550 262 G N 0.381 108.560 108.800 -1.036 0.000 2.683 262 G HA2 0.103 4.063 3.960 -0.000 0.000 0.213 262 G HA3 0.103 4.063 3.960 -0.000 0.000 0.213 262 G C 0.401 174.822 174.900 -0.797 0.000 1.142 262 G CA -0.196 44.070 45.100 -1.390 0.000 0.793 262 G HN 0.558 nan 8.290 nan 0.000 0.534 263 R N -0.788 119.249 120.500 -0.771 0.000 2.680 263 R HA 0.321 4.661 4.340 -0.000 0.000 0.269 263 R C -3.119 172.633 176.300 -0.913 0.000 1.026 263 R CA -1.854 53.916 56.100 -0.551 0.000 0.889 263 R CB 1.908 32.052 30.300 -0.260 0.000 1.241 263 R HN -0.149 nan 8.270 nan 0.000 0.463 264 P HA -0.057 nan 4.420 nan 0.000 0.265 264 P C -0.556 176.587 177.300 -0.261 0.000 1.187 264 P CA 0.409 63.292 63.100 -0.361 0.000 0.766 264 P CB 0.337 31.959 31.700 -0.130 0.000 0.820 265 N N -0.656 117.984 118.700 -0.100 0.000 2.741 265 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 265 N C -0.359 175.120 175.510 -0.053 0.000 1.112 265 N CA 1.305 54.333 53.050 -0.036 0.000 0.750 265 N CB -0.770 37.700 38.487 -0.029 0.000 1.119 265 N HN 0.489 nan 8.380 nan 0.000 0.561 266 K N 0.509 120.842 120.400 -0.112 0.000 2.259 266 K HA 0.473 4.793 4.320 -0.000 0.000 0.249 266 K C -2.223 174.426 176.600 0.082 0.000 0.942 266 K CA -1.490 54.761 56.287 -0.059 0.000 0.816 266 K CB 1.946 34.344 32.500 -0.170 0.000 1.155 266 K HN -0.091 nan 8.250 nan 0.000 0.428 267 P HA -0.003 nan 4.420 nan 0.000 0.271 267 P C 0.205 177.617 177.300 0.187 0.000 1.218 267 P CA -0.408 62.740 63.100 0.080 0.000 0.780 267 P CB 0.477 32.167 31.700 -0.017 0.000 0.901 268 V N -0.783 119.176 119.914 0.075 0.000 2.999 268 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 268 V C 0.092 176.388 176.094 0.337 0.000 1.084 268 V CA 0.068 62.393 62.300 0.041 0.000 1.155 268 V CB 0.423 32.004 31.823 -0.403 0.000 0.975 268 V HN 0.615 nan 8.190 nan 0.000 0.490 269 D N 1.650 122.291 120.400 0.403 0.000 2.970 269 D HA 0.306 4.946 4.640 -0.000 0.000 0.230 269 D C 0.815 177.416 176.300 0.502 0.000 1.276 269 D CA -0.047 54.270 54.000 0.528 0.000 0.910 269 D CB 2.297 43.465 40.800 0.613 0.000 1.590 269 D HN 0.658 nan 8.370 nan 0.000 0.551 270 T N 1.916 116.795 114.554 0.542 0.000 2.649 270 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 270 T C 2.029 176.849 174.700 0.199 0.000 1.036 270 T CA 2.368 64.728 62.100 0.433 0.000 1.157 270 T CB -0.624 68.433 68.868 0.315 0.000 0.861 270 T HN 0.787 nan 8.240 nan 0.000 0.445 271 C N 0.336 119.715 119.300 0.131 0.000 2.409 271 C HA -0.066 4.393 4.460 -0.000 0.000 0.284 271 C C 2.200 176.909 174.990 -0.469 0.000 1.354 271 C CA -0.137 58.707 59.018 -0.290 0.000 1.787 271 C CB -2.126 25.319 27.740 -0.492 0.000 1.900 271 C HN 0.509 nan 8.230 nan 0.000 0.520 272 Y N 1.802 122.179 120.300 0.128 0.000 2.571 272 Y HA 0.026 4.576 4.550 -0.000 0.000 0.294 272 Y C 2.817 178.669 175.900 -0.080 0.000 1.141 272 Y CA 1.304 59.489 58.100 0.142 0.000 1.308 272 Y CB -0.570 38.026 38.460 0.226 0.000 1.002 272 Y HN 0.337 nan 8.280 nan 0.000 0.551 273 S N -0.445 115.258 115.700 0.005 0.000 2.442 273 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 273 S C 1.643 176.036 174.600 -0.345 0.000 1.007 273 S CA 1.092 59.199 58.200 -0.155 0.000 0.965 273 S CB -0.346 62.866 63.200 0.020 0.000 0.773 273 S HN 0.547 nan 8.310 nan 0.000 0.504 274 F N 0.124 119.786 119.950 -0.480 0.000 2.298 274 F HA 0.202 4.729 4.527 -0.000 0.000 0.282 274 F C 1.602 177.060 175.800 -0.569 0.000 1.045 274 F CA 0.088 57.733 58.000 -0.590 0.000 1.280 274 F CB -0.717 37.876 39.000 -0.679 0.000 1.114 274 F HN 0.161 nan 8.300 nan 0.000 0.546 275 W N 0.523 121.413 121.300 -0.682 0.000 2.301 275 W HA -0.263 4.397 4.660 -0.000 0.000 0.325 275 W C 2.347 178.638 176.519 -0.380 0.000 1.250 275 W CA 1.649 58.592 57.345 -0.671 0.000 1.261 275 W CB -0.964 28.289 29.460 -0.344 0.000 1.157 275 W HN -0.150 nan 8.180 nan 0.000 0.473 276 V N 0.212 120.137 119.914 0.019 0.000 2.407 276 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 276 V C 2.371 178.304 176.094 -0.267 0.000 1.041 276 V CA 1.913 64.201 62.300 -0.020 0.000 1.040 276 V CB -1.566 30.287 31.823 0.049 0.000 0.671 276 V HN 0.389 nan 8.190 nan 0.000 0.455 277 G N 0.096 108.545 108.800 -0.585 0.000 2.440 277 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 277 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 277 G C 1.749 176.218 174.900 -0.718 0.000 1.154 277 G CA 1.176 45.845 45.100 -0.719 0.000 0.767 277 G HN 0.596 nan 8.290 nan 0.000 0.552 278 A N 0.101 122.479 122.820 -0.737 0.000 1.930 278 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 278 A C 2.532 180.003 177.584 -0.188 0.000 1.175 278 A CA 2.374 54.065 52.037 -0.577 0.000 0.627 278 A CB -0.797 17.578 19.000 -1.042 0.000 0.815 278 A HN 0.307 nan 8.150 nan 0.000 0.443 279 T N 0.521 115.038 114.554 -0.063 0.000 2.737 279 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 279 T C 1.809 176.529 174.700 0.033 0.000 1.038 279 T CA 1.435 63.565 62.100 0.050 0.000 1.144 279 T CB -0.386 68.556 68.868 0.123 0.000 0.866 279 T HN 0.362 nan 8.240 nan 0.000 0.434 280 L N 0.672 121.916 121.223 0.034 0.000 2.079 280 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 280 L C 2.621 179.567 176.870 0.126 0.000 1.081 280 L CA 1.223 56.144 54.840 0.135 0.000 0.752 280 L CB -0.409 41.818 42.059 0.280 0.000 0.896 280 L HN 0.179 nan 8.230 nan 0.000 0.433 281 K N 0.784 121.187 120.400 0.005 0.000 2.057 281 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 281 K C 1.949 178.562 176.600 0.022 0.000 1.050 281 K CA 1.494 57.784 56.287 0.006 0.000 0.935 281 K CB -0.332 32.067 32.500 -0.168 0.000 0.715 281 K HN 0.170 nan 8.250 nan 0.000 0.439 282 L N 0.338 121.566 121.223 0.009 0.000 2.131 282 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 282 L C 1.758 178.655 176.870 0.046 0.000 1.092 282 L CA 0.838 55.694 54.840 0.026 0.000 0.759 282 L CB -0.242 41.831 42.059 0.023 0.000 0.903 282 L HN 0.185 nan 8.230 nan 0.000 0.435 283 L N -0.490 120.769 121.223 0.061 0.000 2.612 283 L HA 0.023 4.363 4.340 -0.000 0.000 0.230 283 L C 0.606 177.531 176.870 0.091 0.000 1.140 283 L CA 0.061 54.946 54.840 0.076 0.000 0.896 283 L CB -0.268 41.841 42.059 0.083 0.000 1.065 283 L HN 0.196 nan 8.230 nan 0.000 0.447 284 K N 0.642 121.092 120.400 0.083 0.000 3.016 284 K HA -0.205 4.115 4.320 -0.000 0.000 0.262 284 K C 0.653 177.302 176.600 0.082 0.000 1.043 284 K CA 1.028 57.359 56.287 0.074 0.000 0.761 284 K CB -1.463 31.076 32.500 0.066 0.000 1.230 284 K HN 0.624 nan 8.250 nan 0.000 0.485 285 I N -4.629 116.017 120.570 0.128 0.000 4.160 285 I HA 0.168 4.338 4.170 -0.000 0.000 0.325 285 I C 1.201 177.407 176.117 0.148 0.000 1.455 285 I CA -0.660 60.737 61.300 0.161 0.000 1.142 285 I CB 0.096 38.286 38.000 0.318 0.000 1.262 285 I HN -0.012 nan 8.210 nan 0.000 0.483 286 F N 3.432 123.393 119.950 0.018 0.000 2.269 286 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 286 F C 2.552 178.436 175.800 0.139 0.000 1.082 286 F CA 2.332 60.380 58.000 0.080 0.000 1.360 286 F CB -0.086 38.936 39.000 0.036 0.000 1.041 286 F HN 0.383 nan 8.300 nan 0.000 0.512 287 Q N -1.243 118.494 119.800 -0.105 0.000 2.297 287 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 287 Q C 1.144 176.879 176.000 -0.441 0.000 0.981 287 Q CA 1.919 57.528 55.803 -0.324 0.000 0.876 287 Q CB -1.091 27.355 28.738 -0.486 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.164 122.421 120.300 -0.070 0.000 2.461 288 Y HA 0.121 4.671 4.550 -0.000 0.000 0.277 288 Y C 1.145 176.992 175.900 -0.088 0.000 1.182 288 Y CA -0.105 57.945 58.100 -0.084 0.000 1.276 288 Y CB 0.466 38.907 38.460 -0.033 0.000 1.087 288 Y HN 0.176 nan 8.280 nan 0.000 0.519 289 T N -1.822 112.727 114.554 -0.009 0.000 2.824 289 T HA 0.067 4.417 4.350 -0.000 0.000 0.277 289 T C 0.067 174.777 174.700 0.016 0.000 0.975 289 T CA -0.990 61.113 62.100 0.006 0.000 0.966 289 T CB 1.190 70.044 68.868 -0.023 0.000 1.054 289 T HN 0.112 nan 8.240 nan 0.000 0.533 290 N N 0.555 119.281 118.700 0.044 0.000 2.437 290 N HA 0.142 4.882 4.740 -0.000 0.000 0.243 290 N C 0.324 175.960 175.510 0.210 0.000 1.041 290 N CA -0.537 52.549 53.050 0.060 0.000 0.940 290 N CB -0.124 38.364 38.487 0.001 0.000 1.133 290 N HN 0.719 nan 8.380 nan 0.000 0.506 291 F N 1.504 121.394 119.950 -0.099 0.000 2.113 291 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 291 F C 2.192 177.995 175.800 0.004 0.000 1.103 291 F CA 0.553 58.520 58.000 -0.055 0.000 1.248 291 F CB 0.225 39.188 39.000 -0.062 0.000 0.999 291 F HN 0.478 nan 8.300 nan 0.000 0.475 292 E N 1.316 121.640 120.200 0.206 0.000 2.038 292 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 292 E C 1.875 178.535 176.600 0.101 0.000 1.000 292 E CA 1.692 58.167 56.400 0.124 0.000 0.803 292 E CB -0.212 29.536 29.700 0.080 0.000 0.750 292 E HN 0.191 nan 8.360 nan 0.000 0.448 293 K N -0.115 120.333 120.400 0.080 0.000 2.097 293 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 293 K C 2.083 178.748 176.600 0.108 0.000 1.049 293 K CA 1.238 57.565 56.287 0.067 0.000 0.933 293 K CB -0.234 32.274 32.500 0.012 0.000 0.717 293 K HN 0.104 nan 8.250 nan 0.000 0.442 294 N N 1.517 120.287 118.700 0.117 0.000 2.080 294 N HA -0.179 4.561 4.740 -0.000 0.000 0.189 294 N C 1.726 177.346 175.510 0.183 0.000 1.036 294 N CA 1.405 54.565 53.050 0.184 0.000 0.846 294 N CB -0.067 38.570 38.487 0.250 0.000 1.015 294 N HN 0.056 nan 8.380 nan 0.000 0.423 295 R N 0.371 120.940 120.500 0.115 0.000 2.091 295 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 295 R C 2.106 178.466 176.300 0.099 0.000 1.136 295 R CA 1.847 57.992 56.100 0.075 0.000 0.959 295 R CB -0.555 29.778 30.300 0.056 0.000 0.856 295 R HN 0.462 nan 8.270 nan 0.000 0.437 296 N N -1.033 117.733 118.700 0.111 0.000 2.069 296 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 296 N C 1.873 177.446 175.510 0.105 0.000 1.031 296 N CA 1.389 54.500 53.050 0.102 0.000 0.852 296 N CB -0.225 38.319 38.487 0.095 0.000 1.018 296 N HN 0.307 nan 8.380 nan 0.000 0.423 297 Y N 1.536 121.882 120.300 0.077 0.000 2.114 297 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 297 Y C 2.020 177.997 175.900 0.128 0.000 1.143 297 Y CA 1.535 59.692 58.100 0.094 0.000 1.135 297 Y CB -0.364 38.148 38.460 0.087 0.000 0.980 297 Y HN 0.109 nan 8.280 nan 0.000 0.499 298 I N -0.060 120.550 120.570 0.067 0.000 2.118 298 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 298 I C 2.372 178.543 176.117 0.091 0.000 1.070 298 I CA 1.721 63.025 61.300 0.007 0.000 1.327 298 I CB -0.652 37.328 38.000 -0.032 0.000 1.034 298 I HN 0.273 nan 8.210 nan 0.000 0.405 299 L N 0.608 121.915 121.223 0.141 0.000 2.131 299 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 299 L C 2.726 179.650 176.870 0.090 0.000 1.092 299 L CA 1.561 56.541 54.840 0.233 0.000 0.759 299 L CB -0.693 41.474 42.059 0.181 0.000 0.903 299 L HN 0.405 nan 8.230 nan 0.000 0.435 300 S N -1.399 114.278 115.700 -0.038 0.000 2.507 300 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 300 S C 1.680 176.219 174.600 -0.102 0.000 0.988 300 S CA 1.193 59.342 58.200 -0.086 0.000 0.944 300 S CB -0.641 62.479 63.200 -0.132 0.000 0.762 300 S HN 0.578 nan 8.310 nan 0.000 0.526 301 T N -1.908 112.596 114.554 -0.085 0.000 3.092 301 T HA 0.254 4.604 4.350 -0.000 0.000 0.258 301 T C 0.309 175.019 174.700 0.016 0.000 1.031 301 T CA -0.534 61.557 62.100 -0.016 0.000 0.925 301 T CB -0.217 68.647 68.868 -0.006 0.000 1.036 301 T HN 0.482 nan 8.240 nan 0.000 0.544 302 Q N 1.744 121.507 119.800 -0.062 0.000 2.304 302 Q HA 0.098 4.438 4.340 -0.000 0.000 0.260 302 Q C -0.838 174.986 176.000 -0.292 0.000 0.965 302 Q CA -0.316 55.217 55.803 -0.450 0.000 0.898 302 Q CB 0.561 29.082 28.738 -0.361 0.000 1.196 302 Q HN 0.288 nan 8.270 nan 0.000 0.402 303 D N 4.201 124.396 120.400 -0.342 0.000 2.411 303 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 303 D C 0.416 176.581 176.300 -0.226 0.000 1.156 303 D CA -0.021 53.857 54.000 -0.204 0.000 0.874 303 D CB 0.589 41.295 40.800 -0.157 0.000 1.034 303 D HN 0.616 nan 8.370 nan 0.000 0.502 304 R N 2.539 122.933 120.500 -0.176 0.000 2.237 304 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 304 R C 1.592 177.798 176.300 -0.157 0.000 1.080 304 R CA 0.257 56.249 56.100 -0.180 0.000 0.995 304 R CB 0.353 30.578 30.300 -0.125 0.000 0.875 304 R HN 0.477 nan 8.270 nan 0.000 0.462 305 L N 0.393 121.545 121.223 -0.118 0.000 2.116 305 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 305 L C 2.113 178.930 176.870 -0.088 0.000 1.084 305 L CA 1.540 56.326 54.840 -0.090 0.000 0.766 305 L CB -0.552 41.471 42.059 -0.059 0.000 0.930 305 L HN 0.068 nan 8.230 nan 0.000 0.453 306 V N -1.786 118.089 119.914 -0.063 0.000 3.354 306 V HA 0.461 4.581 4.120 -0.000 0.000 0.258 306 V C 0.924 177.042 176.094 0.040 0.000 1.159 306 V CA 0.553 62.852 62.300 -0.002 0.000 1.125 306 V CB -0.422 31.434 31.823 0.055 0.000 0.774 306 V HN 0.642 nan 8.190 nan 0.000 0.464 307 G N -0.905 107.821 108.800 -0.122 0.000 2.710 307 G HA2 0.411 4.371 3.960 -0.000 0.000 0.668 307 G HA3 0.411 4.371 3.960 -0.000 0.000 0.668 307 G C 0.461 175.061 174.900 -0.501 0.000 1.320 307 G CA -0.321 44.626 45.100 -0.255 0.000 0.860 307 G HN 2.431 nan 8.290 nan 0.000 0.538 308 G N -1.977 106.456 108.800 -0.611 0.000 2.828 308 G HA2 0.365 4.325 3.960 -0.000 0.000 0.463 308 G HA3 0.365 4.325 3.960 -0.000 0.000 0.463 308 G C -0.404 174.021 174.900 -0.793 0.000 1.394 308 G CA 0.339 44.727 45.100 -1.187 0.000 0.862 308 G HN 1.829 nan 8.290 nan 0.000 0.540 309 F N -0.100 119.599 119.950 -0.418 0.000 2.593 309 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 309 F C 0.819 176.559 175.800 -0.100 0.000 1.060 309 F CA 0.030 57.919 58.000 -0.186 0.000 0.940 309 F CB 2.067 40.983 39.000 -0.140 0.000 1.268 309 F HN 1.015 nan 8.300 nan 0.000 0.475 310 A N 0.979 123.861 122.820 0.103 0.000 2.344 310 A HA 0.549 4.869 4.320 -0.000 0.000 0.307 310 A C 0.777 178.242 177.584 -0.198 0.000 1.151 310 A CA -0.571 51.429 52.037 -0.062 0.000 0.842 310 A CB 1.343 20.322 19.000 -0.034 0.000 1.350 310 A HN 0.889 nan 8.150 nan 0.000 0.459 311 K N -0.985 119.032 120.400 -0.637 0.000 2.103 311 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 311 K C -0.413 176.108 176.600 -0.133 0.000 1.052 311 K CA 0.675 56.585 56.287 -0.628 0.000 0.945 311 K CB 0.016 31.860 32.500 -1.094 0.000 0.722 311 K HN 0.573 nan 8.250 nan 0.000 0.443 312 W N 1.147 122.472 121.300 0.043 0.000 2.902 312 W HA 0.422 5.082 4.660 -0.000 0.000 0.346 312 W C -2.750 173.779 176.519 0.016 0.000 1.139 312 W CA -3.264 54.149 57.345 0.114 0.000 1.139 312 W CB 0.110 29.634 29.460 0.105 0.000 1.439 312 W HN -0.234 nan 8.180 nan 0.000 0.558 313 P HA 0.211 nan 4.420 nan 0.000 0.272 313 P C 0.187 177.553 177.300 0.111 0.000 1.223 313 P CA 1.464 64.618 63.100 0.090 0.000 0.784 313 P CB 0.145 31.870 31.700 0.041 0.000 0.923 314 D N -0.980 119.460 120.400 0.066 0.000 2.723 314 D HA -0.137 4.503 4.640 -0.000 0.000 0.236 314 D C 0.164 176.510 176.300 0.077 0.000 1.138 314 D CA 1.168 55.206 54.000 0.064 0.000 0.676 314 D CB -1.917 38.913 40.800 0.050 0.000 1.069 314 D HN 0.480 nan 8.370 nan 0.000 0.430 315 S N -2.121 113.633 115.700 0.089 0.000 2.599 315 S HA 0.615 5.085 4.470 -0.000 0.000 0.287 315 S C -0.457 174.208 174.600 0.107 0.000 1.105 315 S CA -0.412 57.822 58.200 0.056 0.000 0.899 315 S CB 1.276 64.540 63.200 0.107 0.000 1.100 315 S HN 0.540 nan 8.310 nan 0.000 0.482 316 H N 2.661 121.753 119.070 0.036 0.000 2.764 316 H HA 0.288 4.844 4.556 -0.000 0.000 0.341 316 H C -1.878 173.470 175.328 0.032 0.000 1.072 316 H CA -1.502 54.572 56.048 0.042 0.000 1.444 316 H CB 0.637 30.439 29.762 0.068 0.000 1.458 316 H HN 0.463 nan 8.280 nan 0.000 0.572 317 P HA 0.072 nan 4.420 nan 0.000 0.276 317 P C -1.005 176.450 177.300 0.260 0.000 1.252 317 P CA -0.378 62.784 63.100 0.103 0.000 0.802 317 P CB 1.458 33.115 31.700 -0.072 0.000 1.035 318 D N -1.933 118.643 120.400 0.294 0.000 2.615 318 D HA 0.453 5.093 4.640 -0.000 0.000 0.267 318 D C 0.837 177.438 176.300 0.501 0.000 1.236 318 D CA -0.943 53.340 54.000 0.470 0.000 0.839 318 D CB 0.348 41.352 40.800 0.340 0.000 1.380 318 D HN 0.174 nan 8.370 nan 0.000 0.433 319 A N 0.338 123.519 122.820 0.601 0.000 1.892 319 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 319 A C 2.024 179.717 177.584 0.182 0.000 1.188 319 A CA 1.779 54.169 52.037 0.588 0.000 0.631 319 A CB -1.062 18.294 19.000 0.593 0.000 0.822 319 A HN 0.652 nan 8.150 nan 0.000 0.447 320 L N -1.422 119.771 121.223 -0.050 0.000 1.989 320 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 320 L C 2.508 179.130 176.870 -0.414 0.000 1.071 320 L CA 2.414 56.848 54.840 -0.677 0.000 0.749 320 L CB -0.409 41.479 42.059 -0.286 0.000 0.890 320 L HN 0.570 nan 8.230 nan 0.000 0.431 321 H N -0.709 118.343 119.070 -0.030 0.000 2.462 321 H HA 0.017 4.573 4.556 -0.000 0.000 0.292 321 H C 2.157 177.470 175.328 -0.025 0.000 1.049 321 H CA 1.042 57.089 56.048 -0.002 0.000 1.334 321 H CB -0.149 29.631 29.762 0.031 0.000 1.404 321 H HN 0.527 nan 8.280 nan 0.000 0.544 322 A N 0.405 123.293 122.820 0.113 0.000 1.877 322 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 322 A C 2.092 179.749 177.584 0.123 0.000 1.186 322 A CA 1.637 53.739 52.037 0.109 0.000 0.620 322 A CB -0.963 17.974 19.000 -0.105 0.000 0.822 322 A HN 0.529 nan 8.150 nan 0.000 0.443 323 Y N -0.602 119.657 120.300 -0.068 0.000 2.133 323 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 323 Y C 1.970 177.512 175.900 -0.597 0.000 1.134 323 Y CA 1.774 59.658 58.100 -0.359 0.000 1.133 323 Y CB -0.595 37.403 38.460 -0.770 0.000 0.987 323 Y HN 0.281 nan 8.280 nan 0.000 0.502 324 F N -0.269 119.306 119.950 -0.626 0.000 2.293 324 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 324 F C 2.542 177.966 175.800 -0.628 0.000 1.086 324 F CA 0.822 58.347 58.000 -0.792 0.000 1.375 324 F CB -0.652 37.897 39.000 -0.751 0.000 1.045 324 F HN 0.162 nan 8.300 nan 0.000 0.516 325 G N 0.316 108.862 108.800 -0.423 0.000 2.402 325 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 325 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 325 G C 1.688 176.119 174.900 -0.782 0.000 1.162 325 G CA 0.662 45.359 45.100 -0.672 0.000 0.777 325 G HN 0.321 nan 8.290 nan 0.000 0.539 326 I N 0.294 120.450 120.570 -0.690 0.000 2.202 326 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 326 I C 2.727 178.551 176.117 -0.489 0.000 1.091 326 I CA 0.599 61.595 61.300 -0.506 0.000 1.368 326 I CB -0.186 37.688 38.000 -0.210 0.000 1.058 326 I HN 0.181 nan 8.210 nan 0.000 0.410 327 C N 0.801 119.730 119.300 -0.618 0.000 2.422 327 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 327 C C 2.919 177.738 174.990 -0.285 0.000 1.305 327 C CA 0.969 59.675 59.018 -0.520 0.000 1.757 327 C CB -1.741 25.485 27.740 -0.856 0.000 1.962 327 C HN 0.677 nan 8.230 nan 0.000 0.499 328 G N 0.347 108.970 108.800 -0.296 0.000 2.421 328 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 328 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 328 G C 1.393 176.135 174.900 -0.263 0.000 1.171 328 G CA 0.634 45.590 45.100 -0.242 0.000 0.775 328 G HN 0.345 nan 8.290 nan 0.000 0.543 329 L N 1.219 122.246 121.223 -0.327 0.000 2.083 329 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 329 L C 3.076 179.781 176.870 -0.274 0.000 1.083 329 L CA 1.875 56.520 54.840 -0.324 0.000 0.752 329 L CB -1.078 40.691 42.059 -0.483 0.000 0.899 329 L HN 0.336 nan 8.230 nan 0.000 0.433 330 S N -0.784 114.755 115.700 -0.270 0.000 2.383 330 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 330 S C 1.987 176.496 174.600 -0.152 0.000 1.030 330 S CA 0.879 58.964 58.200 -0.192 0.000 1.002 330 S CB -0.110 62.983 63.200 -0.180 0.000 0.829 330 S HN 0.264 nan 8.310 nan 0.000 0.467 331 L N 1.006 122.104 121.223 -0.208 0.000 2.187 331 L HA 0.069 4.409 4.340 -0.000 0.000 0.213 331 L C 2.163 178.991 176.870 -0.070 0.000 1.100 331 L CA 1.636 56.324 54.840 -0.253 0.000 0.765 331 L CB -1.180 40.461 42.059 -0.697 0.000 0.904 331 L HN 0.509 nan 8.230 nan 0.000 0.437 332 M N -1.304 118.209 119.600 -0.145 0.000 2.428 332 M HA 0.061 4.541 4.480 -0.000 0.000 0.239 332 M C -0.294 176.004 176.300 -0.004 0.000 1.121 332 M CA 0.053 55.207 55.300 -0.244 0.000 1.019 332 M CB 0.199 32.481 32.600 -0.530 0.000 1.485 332 M HN 0.107 nan 8.290 nan 0.000 0.484 333 E N 1.631 121.816 120.200 -0.026 0.000 2.313 333 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 333 E C -0.263 176.326 176.600 -0.019 0.000 1.406 333 E CA 0.130 56.529 56.400 -0.002 0.000 0.668 333 E CB -1.012 28.725 29.700 0.061 0.000 1.135 333 E HN 0.322 nan 8.360 nan 0.000 0.375 334 E N 1.302 121.446 120.200 -0.093 0.000 2.331 334 E HA 0.225 4.575 4.350 -0.000 0.000 0.272 334 E C -0.300 176.264 176.600 -0.061 0.000 1.036 334 E CA -0.185 56.146 56.400 -0.116 0.000 0.864 334 E CB 0.813 30.331 29.700 -0.304 0.000 1.035 334 E HN 0.273 nan 8.360 nan 0.000 0.408 335 S N 2.792 118.494 115.700 0.005 0.000 2.537 335 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 335 S C 1.129 175.787 174.600 0.098 0.000 1.299 335 S CA -0.041 58.190 58.200 0.051 0.000 1.067 335 S CB 0.777 64.020 63.200 0.071 0.000 0.864 335 S HN 1.148 nan 8.310 nan 0.000 0.494 336 G N 2.111 110.969 108.800 0.096 0.000 2.175 336 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 336 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 336 G C -0.101 174.887 174.900 0.147 0.000 0.982 336 G CA 0.014 45.202 45.100 0.147 0.000 0.641 336 G HN 0.810 nan 8.290 nan 0.000 0.527 337 I N 1.114 121.720 120.570 0.061 0.000 2.436 337 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 337 I C 0.942 177.056 176.117 -0.005 0.000 1.010 337 I CA -1.149 60.160 61.300 0.015 0.000 1.098 337 I CB 1.614 39.542 38.000 -0.119 0.000 1.266 337 I HN 0.084 nan 8.210 nan 0.000 0.434 338 C N 4.325 123.629 119.300 0.007 0.000 2.700 338 C HA 0.066 4.526 4.460 -0.000 0.000 0.397 338 C C 0.975 175.957 174.990 -0.014 0.000 1.301 338 C CA -0.443 58.578 59.018 0.005 0.000 2.219 338 C CB 0.031 27.780 27.740 0.014 0.000 2.699 338 C HN 0.692 nan 8.230 nan 0.000 0.669 339 K N 1.359 121.761 120.400 0.002 0.000 2.383 339 K HA 0.312 4.632 4.320 -0.000 0.000 0.286 339 K C -0.406 176.206 176.600 0.020 0.000 1.051 339 K CA -0.103 56.185 56.287 0.003 0.000 0.974 339 K CB 0.431 32.940 32.500 0.015 0.000 0.968 339 K HN 0.571 nan 8.250 nan 0.000 0.475 340 V N 5.550 125.472 119.914 0.014 0.000 2.567 340 V HA 0.082 4.202 4.120 -0.000 0.000 0.289 340 V C -0.380 175.803 176.094 0.148 0.000 1.049 340 V CA -0.615 61.725 62.300 0.067 0.000 0.969 340 V CB 1.149 32.988 31.823 0.026 0.000 0.995 340 V HN 0.831 nan 8.190 nan 0.000 0.471 341 H N 9.343 128.478 119.070 0.108 0.000 2.934 341 H HA 0.323 4.879 4.556 -0.000 0.000 0.273 341 H C -1.738 173.716 175.328 0.210 0.000 1.121 341 H CA -1.955 54.171 56.048 0.130 0.000 1.451 341 H CB 1.552 31.391 29.762 0.128 0.000 1.469 341 H HN 0.543 nan 8.280 nan 0.000 0.476 342 P HA -0.136 nan 4.420 nan 0.000 0.220 342 P C 0.697 178.312 177.300 0.525 0.000 1.144 342 P CA 1.447 64.758 63.100 0.352 0.000 0.800 342 P CB 0.348 32.103 31.700 0.092 0.000 0.772 343 A N -1.739 121.442 122.820 0.602 0.000 2.229 343 A HA 0.191 4.511 4.320 -0.000 0.000 0.211 343 A C 1.856 179.669 177.584 0.382 0.000 1.193 343 A CA 0.078 52.377 52.037 0.438 0.000 0.879 343 A CB -0.615 18.545 19.000 0.266 0.000 0.911 343 A HN 0.142 nan 8.150 nan 0.000 0.492 344 L N -0.988 120.351 121.223 0.193 0.000 2.556 344 L HA 0.304 4.644 4.340 -0.000 0.000 0.226 344 L C 0.473 177.548 176.870 0.342 0.000 1.089 344 L CA 1.030 55.867 54.840 -0.005 0.000 0.864 344 L CB -0.328 41.424 42.059 -0.511 0.000 1.067 344 L HN 0.484 nan 8.230 nan 0.000 0.477 345 N N -0.138 118.854 118.700 0.488 0.000 2.780 345 N HA -0.164 4.576 4.740 -0.000 0.000 0.247 345 N C -0.885 174.887 175.510 0.437 0.000 1.076 345 N CA 0.947 54.312 53.050 0.525 0.000 0.688 345 N CB -1.233 37.681 38.487 0.711 0.000 0.957 345 N HN 0.274 nan 8.380 nan 0.000 0.551 346 V N -2.755 117.335 119.914 0.292 0.000 3.147 346 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 346 V C 0.601 176.789 176.094 0.156 0.000 1.209 346 V CA -0.436 61.988 62.300 0.206 0.000 1.023 346 V CB 1.468 33.387 31.823 0.160 0.000 1.059 346 V HN 0.531 nan 8.190 nan 0.000 0.435 347 S N 0.630 116.384 115.700 0.090 0.000 2.573 347 S HA 0.139 4.609 4.470 -0.000 0.000 0.277 347 S C 1.396 176.060 174.600 0.107 0.000 1.346 347 S CA 0.473 58.717 58.200 0.072 0.000 1.034 347 S CB 0.850 64.069 63.200 0.031 0.000 0.879 347 S HN 1.863 nan 8.310 nan 0.000 0.528 348 T N -0.186 114.432 114.554 0.106 0.000 2.788 348 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 348 T C 1.808 176.558 174.700 0.083 0.000 1.044 348 T CA 1.070 63.242 62.100 0.121 0.000 1.139 348 T CB -0.506 68.410 68.868 0.081 0.000 0.867 348 T HN 0.725 nan 8.240 nan 0.000 0.454 349 R N 1.173 121.704 120.500 0.053 0.000 2.103 349 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 349 R C 2.235 178.550 176.300 0.025 0.000 1.142 349 R CA 2.098 58.217 56.100 0.033 0.000 0.960 349 R CB -0.964 29.349 30.300 0.023 0.000 0.858 349 R HN 0.458 nan 8.270 nan 0.000 0.439 350 T N 0.281 114.854 114.554 0.032 0.000 2.812 350 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 350 T C 1.876 176.585 174.700 0.014 0.000 1.042 350 T CA 1.588 63.698 62.100 0.016 0.000 1.140 350 T CB -0.205 68.677 68.868 0.023 0.000 0.870 350 T HN 0.537 nan 8.240 nan 0.000 0.445 351 S N 1.841 117.579 115.700 0.062 0.000 2.399 351 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 351 S C 1.846 176.468 174.600 0.037 0.000 1.022 351 S CA 0.695 58.944 58.200 0.082 0.000 0.983 351 S CB -0.335 63.016 63.200 0.253 0.000 0.803 351 S HN 0.386 nan 8.310 nan 0.000 0.480 352 E N 1.825 122.045 120.200 0.034 0.000 2.023 352 E HA -0.149 4.200 4.350 -0.000 0.000 0.196 352 E C 2.272 178.840 176.600 -0.053 0.000 1.003 352 E CA 1.037 57.439 56.400 0.004 0.000 0.809 352 E CB -0.453 29.254 29.700 0.011 0.000 0.755 352 E HN 0.595 nan 8.360 nan 0.000 0.449 353 R N 0.595 121.059 120.500 -0.059 0.000 2.091 353 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 353 R C 2.497 178.684 176.300 -0.188 0.000 1.136 353 R CA 1.045 57.087 56.100 -0.095 0.000 0.959 353 R CB -0.345 29.915 30.300 -0.066 0.000 0.856 353 R HN 0.093 nan 8.270 nan 0.000 0.437 354 L N 1.094 122.186 121.223 -0.219 0.000 2.083 354 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 354 L C 2.823 179.302 176.870 -0.652 0.000 1.083 354 L CA 2.461 57.038 54.840 -0.438 0.000 0.752 354 L CB -0.776 41.076 42.059 -0.345 0.000 0.899 354 L HN 0.163 nan 8.230 nan 0.000 0.433 355 R N -0.377 119.912 120.500 -0.352 0.000 2.070 355 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 355 R C 1.958 178.135 176.300 -0.204 0.000 1.137 355 R CA 1.898 57.854 56.100 -0.240 0.000 0.945 355 R CB -1.854 28.401 30.300 -0.076 0.000 0.845 355 R HN 0.567 nan 8.270 nan 0.000 0.430 356 D N 0.781 121.078 120.400 -0.171 0.000 2.104 356 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 356 D C 2.070 178.241 176.300 -0.215 0.000 0.994 356 D CA 1.365 55.283 54.000 -0.137 0.000 0.830 356 D CB -0.448 40.293 40.800 -0.099 0.000 0.959 356 D HN 0.339 nan 8.370 nan 0.000 0.452 357 L N 0.381 121.407 121.223 -0.328 0.000 2.043 357 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 357 L C 2.445 178.817 176.870 -0.829 0.000 1.075 357 L CA 1.623 56.146 54.840 -0.528 0.000 0.752 357 L CB -0.241 41.486 42.059 -0.554 0.000 0.891 357 L HN 0.218 nan 8.230 nan 0.000 0.432 358 H N -1.636 116.993 119.070 -0.735 0.000 2.321 358 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 358 H C 2.467 177.650 175.328 -0.242 0.000 1.087 358 H CA 1.131 56.825 56.048 -0.591 0.000 1.319 358 H CB -0.008 29.563 29.762 -0.317 0.000 1.379 358 H HN 0.505 nan 8.280 nan 0.000 0.501 359 Q N 1.085 120.863 119.800 -0.037 0.000 2.096 359 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 359 Q C 2.438 178.454 176.000 0.027 0.000 0.982 359 Q CA 1.993 57.802 55.803 0.010 0.000 0.850 359 Q CB -1.159 27.576 28.738 -0.005 0.000 0.901 359 Q HN 0.665 nan 8.270 nan 0.000 0.422 360 S N -1.471 114.214 115.700 -0.026 0.000 2.469 360 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 360 S C 1.654 176.369 174.600 0.193 0.000 0.998 360 S CA 0.998 59.224 58.200 0.043 0.000 0.957 360 S CB -0.474 62.728 63.200 0.003 0.000 0.764 360 S HN 0.760 nan 8.310 nan 0.000 0.514 361 W N 2.414 123.739 121.300 0.042 0.000 2.519 361 W HA 0.317 4.976 4.660 -0.000 0.000 0.266 361 W C 1.506 178.032 176.519 0.013 0.000 1.253 361 W CA 0.054 57.414 57.345 0.025 0.000 1.274 361 W CB -0.872 28.600 29.460 0.020 0.000 1.114 361 W HN 0.466 nan 8.180 nan 0.000 0.596 362 K N 1.650 122.187 120.400 0.228 0.000 2.150 362 K HA 0.466 4.786 4.320 -0.000 0.000 0.261 362 K C 0.199 176.858 176.600 0.098 0.000 1.127 362 K CA 0.420 56.787 56.287 0.133 0.000 0.989 362 K CB -0.857 31.703 32.500 0.100 0.000 1.475 362 K HN 0.169 nan 8.250 nan 0.000 0.391 363 T N 0.000 114.606 114.554 0.087 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.138 62.100 0.063 0.000 1.349 363 T CB 0.000 68.910 68.868 0.071 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658