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 1n4q_1_F DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.918 176.870 0.081 0.000 1.165 18 L CA 0.000 54.873 54.840 0.055 0.000 0.813 18 L CB 0.000 42.080 42.059 0.034 0.000 0.961 19 D N 0.238 120.688 120.400 0.083 0.000 2.392 19 D HA 0.451 5.091 4.640 -0.000 0.000 0.246 19 D C -1.171 175.246 176.300 0.195 0.000 1.013 19 D CA -0.368 53.704 54.000 0.121 0.000 0.993 19 D CB 2.009 42.851 40.800 0.071 0.000 1.219 19 D HN 0.081 nan 8.370 nan 0.000 0.538 20 F N 0.711 120.699 119.950 0.065 0.000 2.361 20 F HA 0.301 4.828 4.527 -0.000 0.000 0.364 20 F C -0.598 175.240 175.800 0.064 0.000 1.120 20 F CA -1.331 56.741 58.000 0.119 0.000 1.102 20 F CB 0.660 39.745 39.000 0.142 0.000 1.183 20 F HN 0.099 nan 8.300 nan 0.000 0.476 21 L N 7.799 128.744 121.223 -0.464 0.000 2.511 21 L HA 0.176 4.516 4.340 -0.000 0.000 0.239 21 L C 1.965 178.302 176.870 -0.888 0.000 1.400 21 L CA 0.494 54.970 54.840 -0.605 0.000 1.226 21 L CB -1.315 40.376 42.059 -0.613 0.000 1.475 21 L HN 0.721 nan 8.230 nan 0.000 0.428 22 R N 0.492 120.524 120.500 -0.780 0.000 2.136 22 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 22 R C 1.250 177.396 176.300 -0.257 0.000 1.131 22 R CA 2.264 58.062 56.100 -0.503 0.000 0.937 22 R CB 0.132 30.395 30.300 -0.062 0.000 0.863 22 R HN 0.485 nan 8.270 nan 0.000 0.435 23 D N -0.339 119.936 120.400 -0.207 0.000 2.144 23 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 23 D C 2.089 178.279 176.300 -0.185 0.000 0.984 23 D CA 1.101 55.020 54.000 -0.136 0.000 0.834 23 D CB -0.215 40.520 40.800 -0.107 0.000 0.955 23 D HN 0.198 nan 8.370 nan 0.000 0.465 24 R N 0.000 120.301 120.500 -0.333 0.000 2.081 24 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 24 R C 2.240 178.337 176.300 -0.338 0.000 1.131 24 R CA 1.098 56.981 56.100 -0.362 0.000 0.960 24 R CB -0.205 29.789 30.300 -0.509 0.000 0.856 24 R HN 0.331 nan 8.270 nan 0.000 0.436 25 H N -0.958 117.961 119.070 -0.251 0.000 2.428 25 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 25 H C 2.062 177.336 175.328 -0.089 0.000 1.062 25 H CA 1.396 57.286 56.048 -0.263 0.000 1.350 25 H CB -0.290 29.330 29.762 -0.236 0.000 1.403 25 H HN 0.043 nan 8.280 nan 0.000 0.533 26 V N 1.389 121.367 119.914 0.107 0.000 2.343 26 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 26 V C 2.538 178.707 176.094 0.126 0.000 1.051 26 V CA 1.687 64.095 62.300 0.180 0.000 1.036 26 V CB -0.314 31.570 31.823 0.101 0.000 0.654 26 V HN 0.356 nan 8.190 nan 0.000 0.451 27 R N -1.023 119.497 120.500 0.033 0.000 2.092 27 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 27 R C 2.265 178.564 176.300 -0.001 0.000 1.119 27 R CA 1.777 57.877 56.100 0.001 0.000 0.970 27 R CB -0.561 29.714 30.300 -0.042 0.000 0.864 27 R HN 0.541 nan 8.270 nan 0.000 0.440 28 F N 0.911 120.763 119.950 -0.164 0.000 2.095 28 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 28 F C 1.766 177.470 175.800 -0.160 0.000 1.104 28 F CA 1.575 59.443 58.000 -0.220 0.000 1.232 28 F CB -0.267 38.525 39.000 -0.346 0.000 0.987 28 F HN -0.116 nan 8.300 nan 0.000 0.475 29 F N 0.408 120.474 119.950 0.194 0.000 2.186 29 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 29 F C 2.529 178.286 175.800 -0.072 0.000 1.090 29 F CA 1.063 59.105 58.000 0.071 0.000 1.307 29 F CB -0.549 38.521 39.000 0.117 0.000 1.019 29 F HN 0.014 nan 8.300 nan 0.000 0.489 30 Q N 0.124 119.991 119.800 0.111 0.000 2.084 30 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 30 Q C 2.213 178.166 176.000 -0.080 0.000 0.978 30 Q CA 1.419 57.225 55.803 0.006 0.000 0.844 30 Q CB -0.294 28.441 28.738 -0.006 0.000 0.898 30 Q HN 0.388 nan 8.270 nan 0.000 0.426 31 R N -0.060 120.352 120.500 -0.145 0.000 2.081 31 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 31 R C 2.487 178.636 176.300 -0.252 0.000 1.131 31 R CA 1.525 57.494 56.100 -0.217 0.000 0.960 31 R CB -0.408 29.716 30.300 -0.293 0.000 0.856 31 R HN 0.291 nan 8.270 nan 0.000 0.436 32 C N 0.250 119.380 119.300 -0.283 0.000 2.413 32 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 32 C C 2.241 177.133 174.990 -0.163 0.000 1.248 32 C CA 0.380 59.258 59.018 -0.234 0.000 1.742 32 C CB -0.781 26.891 27.740 -0.113 0.000 2.017 32 C HN 0.405 nan 8.230 nan 0.000 0.481 33 L N 0.559 121.702 121.223 -0.132 0.000 2.362 33 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 33 L C 2.315 179.067 176.870 -0.197 0.000 1.134 33 L CA 1.560 56.300 54.840 -0.165 0.000 0.807 33 L CB -1.478 40.499 42.059 -0.136 0.000 0.927 33 L HN 0.556 nan 8.230 nan 0.000 0.447 34 Q N -1.316 118.381 119.800 -0.171 0.000 1.909 34 Q HA 0.102 4.442 4.340 -0.000 0.000 0.209 34 Q C -0.112 175.792 176.000 -0.161 0.000 0.974 34 Q CA 0.697 56.403 55.803 -0.161 0.000 0.851 34 Q CB 0.382 29.039 28.738 -0.136 0.000 0.904 34 Q HN 0.149 nan 8.270 nan 0.000 0.445 35 V N 0.726 120.546 119.914 -0.156 0.000 2.888 35 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 35 V C -1.175 174.821 176.094 -0.164 0.000 1.114 35 V CA -0.647 61.572 62.300 -0.135 0.000 0.940 35 V CB 2.117 33.879 31.823 -0.102 0.000 1.021 35 V HN 0.220 nan 8.190 nan 0.000 0.426 36 L N 4.437 125.576 121.223 -0.140 0.000 2.334 36 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 36 L C -2.373 174.466 176.870 -0.051 0.000 1.013 36 L CA -1.761 52.961 54.840 -0.195 0.000 0.816 36 L CB 2.005 43.956 42.059 -0.179 0.000 1.278 36 L HN 0.438 nan 8.230 nan 0.000 0.431 37 P HA 0.177 nan 4.420 nan 0.000 0.272 37 P C 0.683 178.148 177.300 0.274 0.000 1.223 37 P CA -0.223 62.983 63.100 0.177 0.000 0.784 37 P CB 0.649 32.515 31.700 0.277 0.000 0.923 38 E N 1.265 121.553 120.200 0.146 0.000 2.339 38 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 38 E C 2.000 178.651 176.600 0.086 0.000 1.015 38 E CA 2.157 58.619 56.400 0.104 0.000 0.841 38 E CB -1.292 28.444 29.700 0.059 0.000 0.754 38 E HN 0.545 nan 8.360 nan 0.000 0.508 39 R N -0.543 120.003 120.500 0.077 0.000 2.339 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 39 R C 1.352 177.401 176.300 -0.419 0.000 1.018 39 R CA 1.105 57.104 56.100 -0.169 0.000 1.036 39 R CB -0.936 29.200 30.300 -0.273 0.000 0.899 39 R HN 0.711 nan 8.270 nan 0.000 0.473 40 Y N -0.138 120.181 120.300 0.032 0.000 2.636 40 Y HA 0.123 4.673 4.550 -0.000 0.000 0.260 40 Y C 2.304 178.226 175.900 0.037 0.000 1.177 40 Y CA -0.189 57.936 58.100 0.041 0.000 1.209 40 Y CB 0.236 38.720 38.460 0.040 0.000 1.166 40 Y HN 0.322 nan 8.280 nan 0.000 0.531 41 S N -0.688 115.070 115.700 0.096 0.000 2.419 41 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 41 S C 2.026 176.654 174.600 0.046 0.000 1.019 41 S CA 1.403 59.645 58.200 0.069 0.000 0.982 41 S CB -0.748 62.478 63.200 0.043 0.000 0.789 41 S HN 0.489 nan 8.310 nan 0.000 0.490 42 S N 1.155 116.876 115.700 0.035 0.000 2.595 42 S HA 0.185 4.655 4.470 -0.000 0.000 0.235 42 S C 1.311 175.936 174.600 0.042 0.000 0.974 42 S CA 0.386 58.602 58.200 0.027 0.000 0.942 42 S CB -0.658 62.556 63.200 0.023 0.000 0.766 42 S HN 0.589 nan 8.310 nan 0.000 0.536 43 L N 0.310 121.578 121.223 0.075 0.000 2.693 43 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 43 L C 2.282 179.181 176.870 0.048 0.000 1.127 43 L CA 0.100 54.991 54.840 0.086 0.000 0.914 43 L CB -0.091 42.063 42.059 0.158 0.000 1.193 43 L HN 0.197 nan 8.230 nan 0.000 0.502 44 E N 1.433 121.647 120.200 0.023 0.000 2.048 44 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 44 E C 2.013 178.575 176.600 -0.063 0.000 1.021 44 E CA 2.521 58.925 56.400 0.007 0.000 0.825 44 E CB -0.261 29.432 29.700 -0.012 0.000 0.756 44 E HN 0.415 nan 8.360 nan 0.000 0.454 45 T N -2.277 112.144 114.554 -0.222 0.000 3.155 45 T HA -0.017 4.332 4.350 -0.000 0.000 0.264 45 T C 0.990 175.589 174.700 -0.169 0.000 1.160 45 T CA 0.796 62.682 62.100 -0.356 0.000 1.075 45 T CB -0.417 68.131 68.868 -0.532 0.000 0.921 45 T HN 0.158 nan 8.240 nan 0.000 0.533 46 S N -0.823 114.829 115.700 -0.079 0.000 2.901 46 S HA 0.405 4.875 4.470 -0.000 0.000 0.248 46 S C 1.024 175.633 174.600 0.015 0.000 1.021 46 S CA -0.972 57.189 58.200 -0.065 0.000 1.090 46 S CB 0.177 63.335 63.200 -0.070 0.000 1.039 46 S HN 0.333 nan 8.310 nan 0.000 0.514 47 R N 0.130 120.677 120.500 0.078 0.000 2.120 47 R HA 0.069 4.409 4.340 -0.000 0.000 0.234 47 R C 1.909 178.323 176.300 0.190 0.000 1.123 47 R CA 1.158 57.350 56.100 0.153 0.000 0.975 47 R CB -0.404 30.043 30.300 0.245 0.000 0.866 47 R HN 0.408 nan 8.270 nan 0.000 0.446 48 L N 0.965 122.279 121.223 0.153 0.000 2.131 48 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 48 L C 2.285 179.130 176.870 -0.042 0.000 1.092 48 L CA 2.227 57.129 54.840 0.103 0.000 0.759 48 L CB -0.797 41.223 42.059 -0.064 0.000 0.903 48 L HN 0.283 nan 8.230 nan 0.000 0.435 49 T N -3.689 110.785 114.554 -0.134 0.000 2.951 49 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 49 T C 1.922 176.366 174.700 -0.428 0.000 1.073 49 T CA 0.885 62.780 62.100 -0.340 0.000 1.134 49 T CB -0.383 68.277 68.868 -0.346 0.000 0.884 49 T HN 0.182 nan 8.240 nan 0.000 0.479 50 I N 2.254 122.757 120.570 -0.112 0.000 2.353 50 I HA 0.078 4.248 4.170 -0.000 0.000 0.248 50 I C 3.099 179.220 176.117 0.006 0.000 1.119 50 I CA 0.985 62.321 61.300 0.060 0.000 1.417 50 I CB -1.745 36.330 38.000 0.125 0.000 1.078 50 I HN 0.383 nan 8.210 nan 0.000 0.421 51 A N 0.859 123.675 122.820 -0.007 0.000 1.902 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 51 A C 2.297 179.805 177.584 -0.126 0.000 1.181 51 A CA 1.409 53.428 52.037 -0.030 0.000 0.623 51 A CB -1.099 17.969 19.000 0.113 0.000 0.818 51 A HN 0.386 nan 8.150 nan 0.000 0.443 52 F N -0.013 119.745 119.950 -0.320 0.000 2.095 52 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 52 F C 1.963 177.430 175.800 -0.556 0.000 1.104 52 F CA 1.730 59.445 58.000 -0.475 0.000 1.232 52 F CB -0.576 38.038 39.000 -0.643 0.000 0.987 52 F HN 0.255 nan 8.300 nan 0.000 0.475 53 F N 0.175 119.725 119.950 -0.667 0.000 2.161 53 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 53 F C 2.578 177.862 175.800 -0.860 0.000 1.089 53 F CA 0.657 58.100 58.000 -0.927 0.000 1.282 53 F CB -0.763 38.052 39.000 -0.309 0.000 1.010 53 F HN 0.158 nan 8.300 nan 0.000 0.485 54 A N 0.295 122.911 122.820 -0.340 0.000 1.874 54 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 54 A C 2.116 179.353 177.584 -0.578 0.000 1.189 54 A CA 0.918 52.705 52.037 -0.417 0.000 0.615 54 A CB -0.913 18.061 19.000 -0.045 0.000 0.830 54 A HN 0.316 nan 8.150 nan 0.000 0.443 55 L N -0.833 120.128 121.223 -0.436 0.000 2.017 55 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 55 L C 2.876 179.476 176.870 -0.450 0.000 1.073 55 L CA 1.589 56.215 54.840 -0.356 0.000 0.745 55 L CB -0.509 41.400 42.059 -0.250 0.000 0.894 55 L HN 0.448 nan 8.230 nan 0.000 0.432 56 S N -0.152 115.127 115.700 -0.701 0.000 2.399 56 S HA -0.110 4.359 4.470 -0.000 0.000 0.231 56 S C 1.946 176.305 174.600 -0.402 0.000 1.022 56 S CA 1.230 59.044 58.200 -0.644 0.000 0.983 56 S CB -0.336 62.094 63.200 -1.284 0.000 0.803 56 S HN 0.540 nan 8.310 nan 0.000 0.480 57 G N 1.107 109.526 108.800 -0.636 0.000 2.408 57 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.217 57 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.217 57 G C 1.381 176.011 174.900 -0.450 0.000 1.150 57 G CA 0.552 45.260 45.100 -0.654 0.000 0.776 57 G HN 0.500 nan 8.290 nan 0.000 0.542 58 L N 0.259 121.220 121.223 -0.438 0.000 2.072 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 58 L C 2.567 179.392 176.870 -0.074 0.000 1.079 58 L CA 1.172 55.939 54.840 -0.123 0.000 0.752 58 L CB -0.287 41.716 42.059 -0.093 0.000 0.906 58 L HN 0.162 nan 8.230 nan 0.000 0.436 59 D N 0.254 120.578 120.400 -0.127 0.000 2.104 59 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 59 D C 2.134 178.409 176.300 -0.042 0.000 0.994 59 D CA 1.506 55.459 54.000 -0.077 0.000 0.830 59 D CB 0.042 40.783 40.800 -0.099 0.000 0.959 59 D HN 0.018 nan 8.370 nan 0.000 0.452 60 M N -0.370 119.197 119.600 -0.056 0.000 2.267 60 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 60 M C 1.603 177.913 176.300 0.016 0.000 1.063 60 M CA 1.055 56.334 55.300 -0.035 0.000 1.090 60 M CB -0.053 32.499 32.600 -0.080 0.000 1.392 60 M HN 0.094 nan 8.290 nan 0.000 0.422 61 L N -1.403 119.855 121.223 0.058 0.000 2.607 61 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 61 L C 0.216 177.139 176.870 0.089 0.000 1.123 61 L CA -0.066 54.851 54.840 0.128 0.000 0.890 61 L CB -0.281 41.908 42.059 0.218 0.000 1.103 61 L HN 0.265 nan 8.230 nan 0.000 0.468 62 D N 0.230 120.658 120.400 0.046 0.000 2.716 62 D HA -0.190 4.450 4.640 -0.000 0.000 0.239 62 D C 0.150 176.472 176.300 0.037 0.000 1.125 62 D CA 0.749 54.769 54.000 0.034 0.000 0.681 62 D CB -0.860 39.963 40.800 0.039 0.000 1.070 62 D HN 0.201 nan 8.370 nan 0.000 0.432 63 S N -0.378 115.343 115.700 0.034 0.000 3.021 63 S HA 0.211 4.681 4.470 -0.000 0.000 0.252 63 S C 1.508 176.117 174.600 0.015 0.000 0.996 63 S CA -0.595 57.626 58.200 0.035 0.000 1.084 63 S CB 0.239 63.477 63.200 0.064 0.000 1.021 63 S HN 0.382 nan 8.310 nan 0.000 0.566 64 L N 2.234 123.456 121.223 -0.002 0.000 2.353 64 L HA -0.131 4.208 4.340 -0.000 0.000 0.220 64 L C 2.313 179.179 176.870 -0.008 0.000 1.133 64 L CA 1.218 56.048 54.840 -0.017 0.000 0.798 64 L CB -0.288 41.755 42.059 -0.026 0.000 0.922 64 L HN 0.501 nan 8.230 nan 0.000 0.445 65 D N 0.123 120.523 120.400 0.001 0.000 2.218 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 65 D C 1.777 178.077 176.300 0.000 0.000 0.976 65 D CA 1.490 55.491 54.000 0.002 0.000 0.853 65 D CB -0.511 40.293 40.800 0.006 0.000 0.939 65 D HN 0.387 nan 8.370 nan 0.000 0.481 66 V N -0.513 119.402 119.914 0.002 0.000 3.541 66 V HA 0.075 4.195 4.120 -0.000 0.000 0.272 66 V C 0.848 176.936 176.094 -0.010 0.000 1.215 66 V CA 0.345 62.645 62.300 -0.001 0.000 1.176 66 V CB -1.295 30.532 31.823 0.007 0.000 0.854 66 V HN 0.225 nan 8.190 nan 0.000 0.496 67 V N -2.480 117.427 119.914 -0.013 0.000 3.102 67 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 67 V C -0.288 175.798 176.094 -0.013 0.000 1.135 67 V CA -0.981 61.307 62.300 -0.021 0.000 1.022 67 V CB 1.927 33.731 31.823 -0.031 0.000 1.056 67 V HN 0.251 nan 8.190 nan 0.000 0.436 68 N N 1.714 120.406 118.700 -0.013 0.000 2.602 68 N HA 0.262 5.002 4.740 -0.000 0.000 0.238 68 N C 0.805 176.325 175.510 0.016 0.000 1.084 68 N CA -0.139 52.912 53.050 0.002 0.000 0.952 68 N CB 0.949 39.437 38.487 0.002 0.000 1.244 68 N HN 0.799 nan 8.380 nan 0.000 0.512 69 K N 1.363 121.775 120.400 0.019 0.000 2.113 69 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 69 K C 0.753 177.389 176.600 0.060 0.000 1.047 69 K CA 1.421 57.726 56.287 0.031 0.000 0.928 69 K CB 0.265 32.780 32.500 0.025 0.000 0.716 69 K HN 0.551 nan 8.250 nan 0.000 0.446 70 D N 0.887 121.324 120.400 0.062 0.000 2.117 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 70 D C 1.429 177.799 176.300 0.116 0.000 0.982 70 D CA 1.084 55.137 54.000 0.087 0.000 0.828 70 D CB -0.100 40.742 40.800 0.070 0.000 0.967 70 D HN 0.193 nan 8.370 nan 0.000 0.464 71 D N 1.127 121.585 120.400 0.096 0.000 2.084 71 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 71 D C 2.332 178.742 176.300 0.183 0.000 0.990 71 D CA 0.482 54.554 54.000 0.120 0.000 0.826 71 D CB -0.376 40.459 40.800 0.058 0.000 0.971 71 D HN 0.269 nan 8.370 nan 0.000 0.453 72 I N 0.757 121.410 120.570 0.139 0.000 2.286 72 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 72 I C 2.376 178.653 176.117 0.266 0.000 1.115 72 I CA 0.725 62.143 61.300 0.197 0.000 1.392 72 I CB -0.197 37.859 38.000 0.094 0.000 1.065 72 I HN -0.018 nan 8.210 nan 0.000 0.418 73 I N 0.460 121.142 120.570 0.188 0.000 2.286 73 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 73 I C 2.510 178.786 176.117 0.264 0.000 1.115 73 I CA 1.150 62.555 61.300 0.176 0.000 1.392 73 I CB -0.386 37.724 38.000 0.183 0.000 1.065 73 I HN 0.239 nan 8.210 nan 0.000 0.418 74 E N -0.055 120.324 120.200 0.299 0.000 2.106 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 74 E C 1.717 178.514 176.600 0.327 0.000 0.984 74 E CA 1.112 57.704 56.400 0.320 0.000 0.806 74 E CB -0.462 29.439 29.700 0.334 0.000 0.750 74 E HN 0.608 nan 8.360 nan 0.000 0.458 75 W N 1.882 123.319 121.300 0.228 0.000 2.355 75 W HA -0.127 4.533 4.660 -0.000 0.000 0.309 75 W C 1.989 178.575 176.519 0.113 0.000 1.206 75 W CA 1.420 58.910 57.345 0.242 0.000 1.284 75 W CB -0.452 29.118 29.460 0.183 0.000 1.145 75 W HN -0.065 nan 8.180 nan 0.000 0.502 76 I N -0.592 119.972 120.570 -0.010 0.000 2.179 76 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 76 I C 2.093 178.103 176.117 -0.179 0.000 1.088 76 I CA 1.453 62.585 61.300 -0.279 0.000 1.357 76 I CB -0.901 36.982 38.000 -0.196 0.000 1.051 76 I HN -0.065 nan 8.210 nan 0.000 0.409 77 Y N 1.120 121.409 120.300 -0.018 0.000 2.421 77 Y HA -0.194 4.355 4.550 -0.000 0.000 0.292 77 Y C 2.907 178.663 175.900 -0.241 0.000 1.136 77 Y CA 1.277 59.348 58.100 -0.048 0.000 1.255 77 Y CB -0.597 37.840 38.460 -0.039 0.000 0.991 77 Y HN 0.269 nan 8.280 nan 0.000 0.552 78 S N -1.070 114.491 115.700 -0.232 0.000 2.515 78 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 78 S C 1.507 175.893 174.600 -0.356 0.000 0.987 78 S CA 0.594 58.522 58.200 -0.452 0.000 0.936 78 S CB -0.609 62.087 63.200 -0.840 0.000 0.766 78 S HN 0.482 nan 8.310 nan 0.000 0.528 79 L N 0.487 121.514 121.223 -0.327 0.000 2.567 79 L HA 0.276 4.616 4.340 -0.000 0.000 0.225 79 L C 1.299 177.965 176.870 -0.340 0.000 1.119 79 L CA -0.022 54.649 54.840 -0.283 0.000 0.871 79 L CB -0.174 41.718 42.059 -0.277 0.000 1.036 79 L HN 0.403 nan 8.230 nan 0.000 0.459 80 Q N 1.386 120.863 119.800 -0.538 0.000 2.296 80 Q HA 0.187 4.526 4.340 -0.000 0.000 0.262 80 Q C -0.736 174.955 176.000 -0.516 0.000 0.981 80 Q CA -0.238 54.988 55.803 -0.962 0.000 0.905 80 Q CB 1.419 29.556 28.738 -1.000 0.000 1.186 80 Q HN -0.020 nan 8.270 nan 0.000 0.399 81 V N 6.935 126.577 119.914 -0.452 0.000 2.339 81 V HA 0.184 4.304 4.120 -0.000 0.000 0.261 81 V C 0.174 176.125 176.094 -0.238 0.000 1.058 81 V CA -0.183 61.956 62.300 -0.268 0.000 0.897 81 V CB 0.191 31.900 31.823 -0.191 0.000 1.052 81 V HN 0.722 nan 8.190 nan 0.000 0.480 82 L N 7.885 128.989 121.223 -0.200 0.000 2.379 82 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 82 L C -1.852 174.949 176.870 -0.115 0.000 1.084 82 L CA -1.850 52.896 54.840 -0.157 0.000 0.802 82 L CB 1.455 43.426 42.059 -0.147 0.000 1.175 82 L HN 0.384 nan 8.230 nan 0.000 0.448 83 P HA 0.070 nan 4.420 nan 0.000 0.271 83 P C -0.536 176.722 177.300 -0.070 0.000 1.218 83 P CA -0.338 62.717 63.100 -0.076 0.000 0.780 83 P CB 0.651 32.310 31.700 -0.068 0.000 0.901 84 T N -2.111 112.407 114.554 -0.060 0.000 2.754 84 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 84 T C 1.735 176.406 174.700 -0.049 0.000 0.997 84 T CA 0.229 62.296 62.100 -0.053 0.000 0.982 84 T CB -0.268 68.572 68.868 -0.047 0.000 1.027 84 T HN 0.449 nan 8.240 nan 0.000 0.529 85 E N 1.152 121.326 120.200 -0.044 0.000 2.068 85 E HA -0.268 4.081 4.350 -0.000 0.000 0.207 85 E C 1.453 178.030 176.600 -0.038 0.000 1.032 85 E CA 2.061 58.437 56.400 -0.040 0.000 0.839 85 E CB -1.627 28.052 29.700 -0.036 0.000 0.758 85 E HN 0.998 nan 8.360 nan 0.000 0.457 86 D N -0.840 119.538 120.400 -0.037 0.000 2.338 86 D HA -0.012 4.628 4.640 -0.000 0.000 0.239 86 D C 0.419 176.697 176.300 -0.036 0.000 1.095 86 D CA 0.237 54.216 54.000 -0.034 0.000 0.888 86 D CB -0.389 40.392 40.800 -0.033 0.000 0.899 86 D HN 0.426 nan 8.370 nan 0.000 0.525 87 R N -0.199 120.277 120.500 -0.040 0.000 3.484 87 R HA -0.195 4.145 4.340 -0.000 0.000 0.260 87 R C 0.628 176.904 176.300 -0.040 0.000 1.053 87 R CA 0.911 56.986 56.100 -0.042 0.000 0.703 87 R CB -2.338 27.938 30.300 -0.040 0.000 1.089 87 R HN 0.524 nan 8.270 nan 0.000 0.459 88 S N -0.358 115.318 115.700 -0.040 0.000 2.548 88 S HA -0.034 4.436 4.470 -0.000 0.000 0.215 88 S C 1.019 175.593 174.600 -0.042 0.000 0.976 88 S CA 0.319 58.495 58.200 -0.039 0.000 0.908 88 S CB 0.142 63.319 63.200 -0.039 0.000 0.781 88 S HN 0.522 nan 8.310 nan 0.000 0.519 89 N N 1.322 119.994 118.700 -0.046 0.000 2.389 89 N HA 0.227 4.967 4.740 -0.000 0.000 0.260 89 N C 0.839 176.320 175.510 -0.049 0.000 1.191 89 N CA -0.365 52.656 53.050 -0.049 0.000 0.885 89 N CB -0.369 38.087 38.487 -0.053 0.000 1.162 89 N HN 0.321 nan 8.380 nan 0.000 0.512 90 L N 0.112 121.308 121.223 -0.044 0.000 2.046 90 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 90 L C 0.868 177.716 176.870 -0.037 0.000 1.077 90 L CA 1.399 56.214 54.840 -0.042 0.000 0.747 90 L CB -0.219 41.817 42.059 -0.037 0.000 0.896 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 D N -0.086 120.294 120.400 -0.033 0.000 2.392 91 D HA -0.092 4.548 4.640 -0.000 0.000 0.228 91 D C 1.467 177.749 176.300 -0.030 0.000 1.003 91 D CA 0.777 54.761 54.000 -0.027 0.000 0.917 91 D CB 0.047 40.831 40.800 -0.026 0.000 0.890 91 D HN 0.324 nan 8.370 nan 0.000 0.532 92 R N -0.876 119.601 120.500 -0.038 0.000 2.565 92 R HA 0.236 4.576 4.340 -0.000 0.000 0.347 92 R C -0.095 176.174 176.300 -0.052 0.000 1.010 92 R CA -0.232 55.843 56.100 -0.041 0.000 1.126 92 R CB 0.420 30.694 30.300 -0.043 0.000 1.331 92 R HN 0.055 nan 8.270 nan 0.000 0.552 93 C N 0.678 119.944 119.300 -0.055 0.000 2.520 93 C HA 0.805 5.265 4.460 -0.000 0.000 0.376 93 C C 1.372 176.327 174.990 -0.058 0.000 1.268 93 C CA 0.210 59.181 59.018 -0.078 0.000 2.414 93 C CB 1.000 28.691 27.740 -0.081 0.000 2.521 93 C HN 0.780 nan 8.230 nan 0.000 0.618 94 G N 0.633 109.375 108.800 -0.096 0.000 2.366 94 G HA2 0.271 4.231 3.960 -0.000 0.000 0.190 94 G HA3 0.271 4.231 3.960 -0.000 0.000 0.190 94 G C -1.645 173.186 174.900 -0.115 0.000 1.299 94 G CA -0.527 44.578 45.100 0.009 0.000 1.056 94 G HN 0.424 nan 8.290 nan 0.000 0.468 95 F N 1.287 121.196 119.950 -0.068 0.000 2.561 95 F HA 0.766 5.293 4.527 -0.000 0.000 0.321 95 F C 0.909 176.668 175.800 -0.068 0.000 1.065 95 F CA -0.713 57.229 58.000 -0.097 0.000 0.934 95 F CB 2.088 41.004 39.000 -0.140 0.000 1.215 95 F HN 0.387 nan 8.300 nan 0.000 0.471 96 R N 0.137 120.671 120.500 0.056 0.000 2.532 96 R HA 0.457 4.797 4.340 -0.000 0.000 0.272 96 R C 1.039 177.369 176.300 0.050 0.000 1.032 96 R CA -0.250 55.880 56.100 0.049 0.000 1.089 96 R CB 0.599 30.881 30.300 -0.030 0.000 1.098 96 R HN 0.917 nan 8.270 nan 0.000 0.526 97 G N -0.159 108.695 108.800 0.089 0.000 2.511 97 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 97 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 97 G C 0.275 175.220 174.900 0.074 0.000 1.133 97 G CA 0.868 45.983 45.100 0.026 0.000 0.792 97 G HN 0.632 nan 8.290 nan 0.000 0.539 98 S N -1.925 113.872 115.700 0.160 0.000 2.671 98 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 98 S C 0.411 175.118 174.600 0.178 0.000 1.166 98 S CA 0.501 58.821 58.200 0.200 0.000 0.868 98 S CB 0.666 64.044 63.200 0.297 0.000 1.190 98 S HN 0.504 nan 8.310 nan 0.000 0.494 99 S N 0.223 116.039 115.700 0.194 0.000 2.614 99 S HA 0.122 4.592 4.470 -0.000 0.000 0.230 99 S C 1.323 175.966 174.600 0.072 0.000 0.952 99 S CA 0.209 58.464 58.200 0.091 0.000 0.949 99 S CB -1.325 61.966 63.200 0.153 0.000 0.786 99 S HN 1.053 nan 8.310 nan 0.000 0.478 100 Y N 0.738 121.065 120.300 0.046 0.000 2.446 100 Y HA 0.065 4.615 4.550 -0.000 0.000 0.287 100 Y C 1.387 177.301 175.900 0.023 0.000 1.159 100 Y CA 0.358 58.482 58.100 0.040 0.000 1.297 100 Y CB -0.707 37.775 38.460 0.037 0.000 0.974 100 Y HN 0.316 nan 8.280 nan 0.000 0.557 101 L N 0.344 121.231 121.223 -0.560 0.000 2.418 101 L HA 0.193 4.533 4.340 -0.000 0.000 0.218 101 L C 1.820 178.607 176.870 -0.139 0.000 1.125 101 L CA 0.888 55.470 54.840 -0.430 0.000 0.835 101 L CB -0.526 41.149 42.059 -0.640 0.000 0.953 101 L HN 0.641 nan 8.230 nan 0.000 0.454 102 G N 0.844 109.599 108.800 -0.075 0.000 2.132 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 102 G C 0.203 175.116 174.900 0.021 0.000 0.989 102 G CA -0.315 44.792 45.100 0.011 0.000 0.676 102 G HN 0.258 nan 8.290 nan 0.000 0.522 103 I N 2.850 123.405 120.570 -0.025 0.000 2.496 103 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 103 I C -0.796 175.336 176.117 0.024 0.000 1.080 103 I CA -1.711 59.585 61.300 -0.006 0.000 1.404 103 I CB 0.705 38.660 38.000 -0.074 0.000 1.403 103 I HN 0.025 nan 8.210 nan 0.000 0.539 104 P HA -0.101 nan 4.420 nan 0.000 0.262 104 P C -0.437 176.925 177.300 0.103 0.000 1.182 104 P CA -0.088 63.061 63.100 0.082 0.000 0.761 104 P CB 0.319 32.056 31.700 0.062 0.000 0.795 105 F N 3.767 123.723 119.950 0.011 0.000 2.549 105 F HA -0.022 4.505 4.527 -0.000 0.000 0.400 105 F C 0.474 176.278 175.800 0.007 0.000 1.011 105 F CA 0.723 58.733 58.000 0.017 0.000 1.148 105 F CB -0.207 38.820 39.000 0.045 0.000 0.993 105 F HN 0.359 nan 8.300 nan 0.000 0.540 106 N N 7.642 126.070 118.700 -0.452 0.000 2.621 106 N HA 0.311 5.051 4.740 -0.000 0.000 0.271 106 N C -2.846 172.397 175.510 -0.445 0.000 1.181 106 N CA -1.784 51.069 53.050 -0.328 0.000 0.805 106 N CB 1.306 39.695 38.487 -0.163 0.000 1.351 106 N HN 0.141 nan 8.380 nan 0.000 0.539 107 P HA 0.049 nan 4.420 nan 0.000 0.238 107 P C -0.696 176.501 177.300 -0.171 0.000 1.679 107 P CA 0.242 63.166 63.100 -0.294 0.000 1.080 107 P CB -0.467 31.142 31.700 -0.151 0.000 1.961 108 S N -0.726 114.870 115.700 -0.173 0.000 3.477 108 S HA -0.222 4.248 4.470 -0.000 0.000 0.371 108 S C 1.253 175.743 174.600 -0.183 0.000 0.965 108 S CA 1.550 59.647 58.200 -0.173 0.000 1.239 108 S CB -1.413 61.682 63.200 -0.175 0.000 0.918 108 S HN 0.784 nan 8.310 nan 0.000 0.498 109 K N 0.382 120.694 120.400 -0.146 0.000 2.786 109 K HA 0.563 4.883 4.320 -0.000 0.000 0.224 109 K C 0.805 177.347 176.600 -0.097 0.000 1.089 109 K CA 0.936 57.155 56.287 -0.113 0.000 1.162 109 K CB -1.294 31.157 32.500 -0.082 0.000 1.585 109 K HN 0.898 nan 8.250 nan 0.000 0.466 110 N N 1.171 119.824 118.700 -0.079 0.000 2.235 110 N HA 0.460 5.200 4.740 -0.000 0.000 0.231 110 N C -0.462 175.002 175.510 -0.077 0.000 1.330 110 N CA -0.250 52.760 53.050 -0.067 0.000 0.898 110 N CB -1.260 37.197 38.487 -0.051 0.000 1.151 110 N HN 0.754 nan 8.380 nan 0.000 0.472 111 P HA 0.512 nan 4.420 nan 0.000 0.300 111 P C 0.606 177.861 177.300 -0.076 0.000 1.294 111 P CA 1.069 64.127 63.100 -0.071 0.000 0.757 111 P CB -0.266 31.399 31.700 -0.057 0.000 1.377 112 G N -1.555 107.202 108.800 -0.073 0.000 2.319 112 G HA2 0.562 4.522 3.960 -0.000 0.000 0.308 112 G HA3 0.562 4.522 3.960 -0.000 0.000 0.308 112 G C 0.236 175.104 174.900 -0.053 0.000 1.117 112 G CA 0.923 45.979 45.100 -0.074 0.000 0.903 112 G HN 0.790 nan 8.290 nan 0.000 0.436 113 T N 1.196 115.723 114.554 -0.044 0.000 2.775 113 T HA 0.609 4.958 4.350 -0.000 0.000 0.287 113 T C 0.935 175.634 174.700 -0.002 0.000 0.909 113 T CA 0.235 62.322 62.100 -0.022 0.000 1.081 113 T CB -0.050 68.811 68.868 -0.011 0.000 0.891 113 T HN 1.270 nan 8.240 nan 0.000 0.544 114 A N 3.729 126.543 122.820 -0.010 0.000 2.598 114 A HA 0.393 4.713 4.320 -0.000 0.000 0.239 114 A C 0.324 177.934 177.584 0.042 0.000 1.032 114 A CA 0.337 52.373 52.037 -0.002 0.000 0.760 114 A CB -0.189 18.794 19.000 -0.028 0.000 0.946 114 A HN 0.986 nan 8.150 nan 0.000 0.512 115 H N 3.324 122.356 119.070 -0.064 0.000 2.966 115 H HA 0.334 4.890 4.556 -0.000 0.000 0.347 115 H C -2.390 172.885 175.328 -0.088 0.000 1.048 115 H CA -1.517 54.500 56.048 -0.052 0.000 1.295 115 H CB 1.924 31.663 29.762 -0.038 0.000 1.744 115 H HN 0.352 nan 8.280 nan 0.000 0.513 116 P HA -0.133 nan 4.420 nan 0.000 0.217 116 P C -0.081 176.968 177.300 -0.418 0.000 1.148 116 P CA 1.546 64.488 63.100 -0.263 0.000 0.834 116 P CB 0.084 31.576 31.700 -0.347 0.000 0.783 117 Y N -2.667 117.862 120.300 0.382 0.000 2.719 117 Y HA 0.277 4.827 4.550 -0.000 0.000 0.251 117 Y C 0.076 175.954 175.900 -0.037 0.000 1.159 117 Y CA -0.998 57.191 58.100 0.148 0.000 1.166 117 Y CB 0.024 38.572 38.460 0.147 0.000 1.219 117 Y HN -0.172 nan 8.280 nan 0.000 0.551 118 D N 1.554 121.946 120.400 -0.012 0.000 2.317 118 D HA 0.450 5.090 4.640 -0.000 0.000 0.234 118 D C -0.202 176.051 176.300 -0.078 0.000 1.112 118 D CA 0.098 53.995 54.000 -0.173 0.000 0.840 118 D CB 0.761 41.395 40.800 -0.277 0.000 1.078 118 D HN 0.169 nan 8.370 nan 0.000 0.486 119 S N 1.660 117.327 115.700 -0.054 0.000 2.656 119 S HA 0.823 5.293 4.470 -0.000 0.000 0.273 119 S C 0.215 174.807 174.600 -0.014 0.000 1.168 119 S CA -0.834 57.345 58.200 -0.034 0.000 0.817 119 S CB 1.076 64.270 63.200 -0.008 0.000 1.146 119 S HN 0.401 nan 8.310 nan 0.000 0.475 120 G N -0.085 108.708 108.800 -0.012 0.000 2.580 120 G HA2 0.506 4.466 3.960 -0.000 0.000 0.278 120 G HA3 0.506 4.466 3.960 -0.000 0.000 0.278 120 G C -0.900 174.043 174.900 0.071 0.000 1.212 120 G CA -0.331 44.787 45.100 0.030 0.000 0.939 120 G HN 0.855 nan 8.290 nan 0.000 0.513 121 H N 0.622 119.691 119.070 -0.002 0.000 2.658 121 H HA 0.237 4.793 4.556 -0.000 0.000 0.337 121 H C 1.035 176.327 175.328 -0.059 0.000 1.009 121 H CA -0.711 55.312 56.048 -0.042 0.000 1.231 121 H CB 1.841 31.595 29.762 -0.013 0.000 1.508 121 H HN 0.382 nan 8.280 nan 0.000 0.517 122 I N 3.911 124.341 120.570 -0.233 0.000 2.185 122 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 122 I C 1.916 178.090 176.117 0.095 0.000 1.088 122 I CA 1.918 63.145 61.300 -0.121 0.000 1.347 122 I CB -0.082 37.739 38.000 -0.299 0.000 1.041 122 I HN 0.709 nan 8.210 nan 0.000 0.415 123 A N -0.182 122.829 122.820 0.319 0.000 2.066 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 123 A C 2.088 179.764 177.584 0.153 0.000 1.157 123 A CA 1.079 53.328 52.037 0.354 0.000 0.670 123 A CB -0.251 19.014 19.000 0.441 0.000 0.804 123 A HN 0.424 nan 8.150 nan 0.000 0.453 124 M N -1.004 118.682 119.600 0.142 0.000 2.357 124 M HA 0.004 4.484 4.480 -0.000 0.000 0.266 124 M C 2.020 178.275 176.300 -0.075 0.000 1.095 124 M CA 1.514 56.802 55.300 -0.020 0.000 1.156 124 M CB -1.919 30.699 32.600 0.030 0.000 1.365 124 M HN 0.310 nan 8.290 nan 0.000 0.447 125 T N 0.604 115.182 114.554 0.041 0.000 2.746 125 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 125 T C 1.699 176.306 174.700 -0.155 0.000 1.039 125 T CA 1.516 63.622 62.100 0.010 0.000 1.142 125 T CB -0.466 68.470 68.868 0.113 0.000 0.866 125 T HN 0.354 nan 8.240 nan 0.000 0.444 126 Y N 3.023 123.208 120.300 -0.192 0.000 2.070 126 Y HA -0.208 4.342 4.550 -0.000 0.000 0.279 126 Y C 2.717 178.414 175.900 -0.340 0.000 1.134 126 Y CA 1.958 59.910 58.100 -0.248 0.000 1.113 126 Y CB -1.301 37.035 38.460 -0.208 0.000 0.981 126 Y HN 0.298 nan 8.280 nan 0.000 0.487 127 T N -1.928 112.049 114.554 -0.963 0.000 2.833 127 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 127 T C 2.217 176.534 174.700 -0.639 0.000 1.054 127 T CA 1.149 62.593 62.100 -1.093 0.000 1.135 127 T CB -1.398 66.959 68.868 -0.851 0.000 0.869 127 T HN 0.449 nan 8.240 nan 0.000 0.466 128 G N 1.982 110.425 108.800 -0.595 0.000 2.453 128 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 128 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 128 G C 1.504 175.968 174.900 -0.727 0.000 1.201 128 G CA 0.785 45.441 45.100 -0.739 0.000 0.784 128 G HN 0.510 nan 8.290 nan 0.000 0.545 129 L N 0.596 121.399 121.223 -0.699 0.000 2.042 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 129 L C 3.109 179.816 176.870 -0.272 0.000 1.076 129 L CA 1.385 55.972 54.840 -0.421 0.000 0.749 129 L CB -0.497 41.416 42.059 -0.243 0.000 0.893 129 L HN 0.354 nan 8.230 nan 0.000 0.432 130 S N -0.956 114.565 115.700 -0.298 0.000 2.370 130 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 130 S C 2.174 176.709 174.600 -0.108 0.000 1.033 130 S CA 1.577 59.664 58.200 -0.187 0.000 1.011 130 S CB -0.309 62.678 63.200 -0.355 0.000 0.852 130 S HN 0.506 nan 8.310 nan 0.000 0.457 131 C N 1.029 120.236 119.300 -0.156 0.000 2.446 131 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 131 C C 2.527 177.448 174.990 -0.115 0.000 1.275 131 C CA 0.575 59.533 59.018 -0.100 0.000 1.727 131 C CB -1.560 26.115 27.740 -0.108 0.000 2.010 131 C HN 0.587 nan 8.230 nan 0.000 0.486 132 L N 0.403 121.519 121.223 -0.178 0.000 2.012 132 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 132 L C 2.391 179.223 176.870 -0.064 0.000 1.073 132 L CA 1.660 56.416 54.840 -0.141 0.000 0.748 132 L CB -0.553 41.378 42.059 -0.213 0.000 0.891 132 L HN 0.363 nan 8.230 nan 0.000 0.431 133 I N -0.259 120.270 120.570 -0.067 0.000 2.226 133 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 133 I C 2.412 178.505 176.117 -0.041 0.000 1.100 133 I CA 1.447 62.719 61.300 -0.048 0.000 1.374 133 I CB -0.235 37.730 38.000 -0.059 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.531 121.075 120.570 -0.044 0.000 2.286 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 134 I C 2.173 178.267 176.117 -0.039 0.000 1.115 134 I CA 1.445 62.718 61.300 -0.045 0.000 1.392 134 I CB -0.258 37.701 38.000 -0.068 0.000 1.065 134 I HN 0.221 nan 8.210 nan 0.000 0.418 135 L N 0.362 121.565 121.223 -0.034 0.000 2.610 135 L HA 0.080 4.420 4.340 -0.000 0.000 0.232 135 L C 1.663 178.535 176.870 0.004 0.000 1.149 135 L CA 0.738 55.570 54.840 -0.014 0.000 0.872 135 L CB -0.403 41.654 42.059 -0.003 0.000 0.992 135 L HN 0.547 nan 8.230 nan 0.000 0.447 136 G N -0.116 108.684 108.800 0.001 0.000 2.194 136 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.236 136 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.236 136 G C 0.136 175.058 174.900 0.036 0.000 0.987 136 G CA 0.208 45.316 45.100 0.012 0.000 0.635 136 G HN 0.437 nan 8.290 nan 0.000 0.520 137 D N 0.670 121.103 120.400 0.055 0.000 2.378 137 D HA 0.409 5.048 4.640 -0.000 0.000 0.238 137 D C 1.377 177.744 176.300 0.112 0.000 1.180 137 D CA 0.666 54.730 54.000 0.108 0.000 0.895 137 D CB 0.437 41.330 40.800 0.155 0.000 1.192 137 D HN 0.390 nan 8.370 nan 0.000 0.438 138 D N 1.237 121.731 120.400 0.157 0.000 2.363 138 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 138 D C 0.591 177.076 176.300 0.309 0.000 1.093 138 D CA -0.293 53.823 54.000 0.193 0.000 0.837 138 D CB 0.062 40.970 40.800 0.181 0.000 0.948 138 D HN 0.285 nan 8.370 nan 0.000 0.507 139 L N 0.325 121.727 121.223 0.298 0.000 4.429 139 L HA -0.305 4.034 4.340 -0.000 0.000 0.422 139 L C 1.766 178.782 176.870 0.243 0.000 1.149 139 L CA 1.066 56.108 54.840 0.338 0.000 0.972 139 L CB -2.876 39.426 42.059 0.405 0.000 2.059 139 L HN 0.378 nan 8.230 nan 0.000 0.870 140 S N -1.296 114.507 115.700 0.172 0.000 2.399 140 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 140 S C 1.699 176.284 174.600 -0.025 0.000 1.022 140 S CA 1.232 59.457 58.200 0.041 0.000 0.983 140 S CB -0.225 62.991 63.200 0.027 0.000 0.803 140 S HN 0.652 nan 8.310 nan 0.000 0.480 141 R N 0.725 121.189 120.500 -0.059 0.000 2.313 141 R HA 0.289 4.629 4.340 -0.000 0.000 0.199 141 R C -0.450 175.850 176.300 -0.000 0.000 0.958 141 R CA -0.033 55.923 56.100 -0.240 0.000 1.047 141 R CB 0.014 29.791 30.300 -0.871 0.000 0.955 141 R HN 0.258 nan 8.270 nan 0.000 0.481 142 V N 2.069 122.101 119.914 0.198 0.000 2.461 142 V HA -0.006 4.114 4.120 -0.000 0.000 0.275 142 V C 0.200 176.328 176.094 0.057 0.000 1.047 142 V CA -0.519 61.926 62.300 0.241 0.000 0.955 142 V CB 1.295 33.289 31.823 0.285 0.000 0.988 142 V HN 0.080 nan 8.190 nan 0.000 0.471 143 D N 4.930 125.338 120.400 0.013 0.000 2.508 143 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 143 D C 1.281 177.561 176.300 -0.033 0.000 1.171 143 D CA 0.025 54.000 54.000 -0.042 0.000 1.006 143 D CB 0.456 41.215 40.800 -0.068 0.000 1.073 143 D HN 0.500 nan 8.370 nan 0.000 0.513 144 K N 1.484 121.852 120.400 -0.053 0.000 2.059 144 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 144 K C 1.458 178.024 176.600 -0.056 0.000 1.050 144 K CA 1.027 57.278 56.287 -0.059 0.000 0.927 144 K CB 0.254 32.670 32.500 -0.141 0.000 0.714 144 K HN 0.367 nan 8.250 nan 0.000 0.447 145 E N 0.365 120.524 120.200 -0.069 0.000 2.110 145 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 145 E C 2.022 178.597 176.600 -0.042 0.000 0.988 145 E CA 1.078 57.445 56.400 -0.055 0.000 0.804 145 E CB -0.180 29.485 29.700 -0.059 0.000 0.745 145 E HN 0.331 nan 8.360 nan 0.000 0.458 146 A N 0.843 123.635 122.820 -0.046 0.000 1.873 146 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 146 A C 2.642 180.207 177.584 -0.031 0.000 1.186 146 A CA 1.399 53.409 52.037 -0.045 0.000 0.616 146 A CB -0.932 18.031 19.000 -0.061 0.000 0.823 146 A HN 0.343 nan 8.150 nan 0.000 0.442 147 C N -0.644 118.646 119.300 -0.017 0.000 2.429 147 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 147 C C 2.645 177.634 174.990 -0.001 0.000 1.262 147 C CA 1.050 60.073 59.018 0.009 0.000 1.733 147 C CB -1.545 26.229 27.740 0.056 0.000 2.010 147 C HN 0.618 nan 8.230 nan 0.000 0.483 148 L N 0.946 122.161 121.223 -0.013 0.000 2.093 148 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 148 L C 2.858 179.730 176.870 0.003 0.000 1.085 148 L CA 1.486 56.318 54.840 -0.013 0.000 0.755 148 L CB -0.734 41.311 42.059 -0.024 0.000 0.904 148 L HN 0.340 nan 8.230 nan 0.000 0.435 149 A N 0.339 123.155 122.820 -0.006 0.000 1.898 149 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 149 A C 2.415 180.001 177.584 0.002 0.000 1.181 149 A CA 1.602 53.636 52.037 -0.004 0.000 0.620 149 A CB -1.169 17.821 19.000 -0.017 0.000 0.819 149 A HN 0.421 nan 8.150 nan 0.000 0.442 150 G N -0.327 108.471 108.800 -0.003 0.000 2.418 150 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 150 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 150 G C 1.591 176.505 174.900 0.023 0.000 1.158 150 G CA 0.940 46.039 45.100 -0.001 0.000 0.771 150 G HN 0.405 nan 8.290 nan 0.000 0.545 151 L N -0.137 121.107 121.223 0.035 0.000 1.989 151 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 151 L C 3.241 180.220 176.870 0.182 0.000 1.071 151 L CA 1.329 56.221 54.840 0.086 0.000 0.749 151 L CB -0.279 41.803 42.059 0.038 0.000 0.890 151 L HN 0.207 nan 8.230 nan 0.000 0.431 152 R N -0.554 120.018 120.500 0.120 0.000 2.103 152 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 152 R C 2.184 178.506 176.300 0.038 0.000 1.142 152 R CA 1.496 57.653 56.100 0.095 0.000 0.960 152 R CB -0.496 29.833 30.300 0.048 0.000 0.858 152 R HN 0.456 nan 8.270 nan 0.000 0.439 153 A N 0.817 123.652 122.820 0.025 0.000 2.070 153 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 153 A C 2.036 179.611 177.584 -0.015 0.000 1.159 153 A CA 1.036 53.070 52.037 -0.006 0.000 0.656 153 A CB -0.325 18.670 19.000 -0.009 0.000 0.800 153 A HN 0.204 nan 8.150 nan 0.000 0.453 154 L N -0.908 120.335 121.223 0.034 0.000 2.418 154 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 154 L C 1.453 178.267 176.870 -0.094 0.000 1.125 154 L CA 0.100 54.967 54.840 0.044 0.000 0.835 154 L CB -0.272 41.887 42.059 0.167 0.000 0.953 154 L HN 0.516 nan 8.230 nan 0.000 0.454 155 Q N 1.411 121.010 119.800 -0.335 0.000 2.304 155 Q HA 0.309 4.649 4.340 -0.000 0.000 0.260 155 Q C -0.535 175.210 176.000 -0.425 0.000 0.965 155 Q CA -0.130 55.168 55.803 -0.841 0.000 0.898 155 Q CB 0.907 29.019 28.738 -1.044 0.000 1.196 155 Q HN 0.238 nan 8.270 nan 0.000 0.402 156 L N 2.553 123.541 121.223 -0.392 0.000 2.448 156 L HA 0.300 4.640 4.340 -0.000 0.000 0.258 156 L C 1.824 178.589 176.870 -0.174 0.000 1.104 156 L CA 0.084 54.797 54.840 -0.212 0.000 0.800 156 L CB 0.368 42.335 42.059 -0.154 0.000 1.241 156 L HN 0.902 nan 8.230 nan 0.000 0.472 157 E N 0.766 120.907 120.200 -0.098 0.000 2.118 157 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 157 E C 1.295 177.870 176.600 -0.042 0.000 0.992 157 E CA 1.647 58.009 56.400 -0.062 0.000 0.804 157 E CB -0.853 28.827 29.700 -0.033 0.000 0.741 157 E HN 0.881 nan 8.360 nan 0.000 0.458 158 D N -2.002 118.383 120.400 -0.024 0.000 2.363 158 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 158 D C 1.503 177.842 176.300 0.066 0.000 1.020 158 D CA 1.206 55.239 54.000 0.055 0.000 0.892 158 D CB -0.010 40.874 40.800 0.139 0.000 0.900 158 D HN 0.848 nan 8.370 nan 0.000 0.531 159 G N -0.227 108.524 108.800 -0.082 0.000 2.258 159 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.233 159 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.233 159 G C 0.563 175.287 174.900 -0.292 0.000 1.006 159 G CA 0.432 45.467 45.100 -0.110 0.000 0.620 159 G HN 0.840 nan 8.290 nan 0.000 0.511 160 S N -0.127 115.253 115.700 -0.533 0.000 2.641 160 S HA 0.802 5.272 4.470 -0.000 0.000 0.261 160 S C -0.164 174.206 174.600 -0.383 0.000 1.257 160 S CA -0.248 57.564 58.200 -0.645 0.000 0.983 160 S CB 1.211 63.682 63.200 -1.214 0.000 0.990 160 S HN 0.577 nan 8.310 nan 0.000 0.572 161 F N -1.313 118.553 119.950 -0.139 0.000 2.593 161 F HA 0.585 5.112 4.527 -0.000 0.000 0.320 161 F C 0.346 176.201 175.800 0.092 0.000 1.060 161 F CA -1.013 56.979 58.000 -0.014 0.000 0.940 161 F CB 1.494 40.510 39.000 0.026 0.000 1.268 161 F HN 0.670 nan 8.300 nan 0.000 0.475 162 C N 0.502 119.908 119.300 0.178 0.000 2.345 162 C HA 0.695 5.155 4.460 -0.000 0.000 0.370 162 C C 1.475 176.285 174.990 -0.301 0.000 1.209 162 C CA -0.030 59.015 59.018 0.045 0.000 2.133 162 C CB 1.345 29.077 27.740 -0.013 0.000 2.293 162 C HN 0.975 nan 8.230 nan 0.000 0.544 163 A N 0.325 122.748 122.820 -0.661 0.000 1.997 163 A HA 0.396 4.716 4.320 -0.000 0.000 0.212 163 A C 0.557 177.736 177.584 -0.676 0.000 1.178 163 A CA 1.105 52.464 52.037 -1.130 0.000 0.698 163 A CB -0.143 17.896 19.000 -1.602 0.000 0.842 163 A HN 1.261 nan 8.150 nan 0.000 0.458 164 V N -4.964 114.734 119.914 -0.361 0.000 2.925 164 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 164 V C -2.420 173.623 176.094 -0.085 0.000 1.104 164 V CA -1.640 60.553 62.300 -0.179 0.000 0.954 164 V CB 1.799 33.570 31.823 -0.086 0.000 1.022 164 V HN 0.052 nan 8.190 nan 0.000 0.427 165 P HA -0.113 nan 4.420 nan 0.000 0.219 165 P C 0.906 178.203 177.300 -0.005 0.000 1.146 165 P CA 1.390 64.475 63.100 -0.026 0.000 0.808 165 P CB 0.410 32.097 31.700 -0.022 0.000 0.779 166 E N -0.209 120.001 120.200 0.016 0.000 2.347 166 E HA 0.228 4.578 4.350 -0.000 0.000 0.196 166 E C 1.130 177.753 176.600 0.038 0.000 1.008 166 E CA 0.836 57.263 56.400 0.046 0.000 0.852 166 E CB -0.625 29.133 29.700 0.096 0.000 0.783 166 E HN 0.357 nan 8.360 nan 0.000 0.505 167 G N -0.428 108.382 108.800 0.017 0.000 2.742 167 G HA2 0.240 4.200 3.960 -0.000 0.000 0.686 167 G HA3 0.240 4.200 3.960 -0.000 0.000 0.686 167 G C -0.303 174.614 174.900 0.028 0.000 1.220 167 G CA -0.467 44.645 45.100 0.020 0.000 0.783 167 G HN 0.605 nan 8.290 nan 0.000 0.646 168 S N -0.307 115.416 115.700 0.039 0.000 2.669 168 S HA 0.757 5.227 4.470 -0.000 0.000 0.266 168 S C -0.401 174.267 174.600 0.114 0.000 1.149 168 S CA 0.079 58.324 58.200 0.076 0.000 0.842 168 S CB 1.471 64.704 63.200 0.055 0.000 1.160 168 S HN 2.012 nan 8.310 nan 0.000 0.487 169 E N 1.321 121.624 120.200 0.171 0.000 2.392 169 E HA 0.306 4.656 4.350 -0.000 0.000 0.256 169 E C -0.829 175.918 176.600 0.245 0.000 1.145 169 E CA -0.435 56.065 56.400 0.167 0.000 0.929 169 E CB 0.098 29.886 29.700 0.146 0.000 0.998 169 E HN 0.759 nan 8.360 nan 0.000 0.442 170 N N 0.575 119.374 118.700 0.165 0.000 2.295 170 N HA 0.381 5.121 4.740 -0.000 0.000 0.293 170 N C -1.420 174.128 175.510 0.064 0.000 1.040 170 N CA -0.539 52.616 53.050 0.175 0.000 0.840 170 N CB 2.108 40.644 38.487 0.081 0.000 1.468 170 N HN 0.620 nan 8.380 nan 0.000 0.478 171 D N -0.115 120.282 120.400 -0.005 0.000 2.792 171 D HA 0.125 4.764 4.640 -0.000 0.000 0.335 171 D C 0.637 176.926 176.300 -0.018 0.000 1.353 171 D CA -0.668 53.328 54.000 -0.006 0.000 0.839 171 D CB 0.472 41.233 40.800 -0.065 0.000 1.396 171 D HN 0.208 nan 8.370 nan 0.000 0.479 172 M N 0.074 119.741 119.600 0.112 0.000 2.195 172 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 172 M C 1.830 178.144 176.300 0.023 0.000 1.066 172 M CA 1.805 57.185 55.300 0.134 0.000 1.089 172 M CB -0.397 32.270 32.600 0.112 0.000 1.377 172 M HN 0.464 nan 8.290 nan 0.000 0.411 173 R N -1.294 119.113 120.500 -0.155 0.000 2.096 173 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 173 R C 2.064 178.384 176.300 0.033 0.000 1.139 173 R CA 2.105 58.107 56.100 -0.163 0.000 0.952 173 R CB -0.723 29.299 30.300 -0.463 0.000 0.854 173 R HN 0.438 nan 8.270 nan 0.000 0.436 174 F N -0.442 119.557 119.950 0.081 0.000 2.456 174 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 174 F C 2.243 177.981 175.800 -0.103 0.000 1.104 174 F CA -0.159 57.848 58.000 0.013 0.000 1.435 174 F CB 0.018 39.047 39.000 0.048 0.000 1.078 174 F HN -0.167 nan 8.300 nan 0.000 0.546 175 V N -0.323 119.684 119.914 0.155 0.000 2.358 175 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 175 V C 2.044 178.134 176.094 -0.007 0.000 1.047 175 V CA 1.793 64.147 62.300 0.089 0.000 1.035 175 V CB -0.733 31.220 31.823 0.216 0.000 0.658 175 V HN 0.392 nan 8.190 nan 0.000 0.452 176 Y N 0.246 120.516 120.300 -0.050 0.000 2.200 176 Y HA -0.253 4.297 4.550 -0.000 0.000 0.290 176 Y C 2.529 178.296 175.900 -0.221 0.000 1.137 176 Y CA 1.638 59.681 58.100 -0.096 0.000 1.163 176 Y CB -0.695 37.745 38.460 -0.034 0.000 0.988 176 Y HN 0.244 nan 8.280 nan 0.000 0.518 177 C N 0.377 119.502 119.300 -0.292 0.000 2.429 177 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 177 C C 3.077 177.784 174.990 -0.471 0.000 1.262 177 C CA 1.222 59.963 59.018 -0.461 0.000 1.733 177 C CB -1.760 25.942 27.740 -0.064 0.000 2.010 177 C HN 0.737 nan 8.230 nan 0.000 0.483 178 A N 0.491 123.007 122.820 -0.506 0.000 1.883 178 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 178 A C 2.264 179.590 177.584 -0.430 0.000 1.186 178 A CA 2.399 54.057 52.037 -0.632 0.000 0.624 178 A CB -0.861 17.292 19.000 -1.412 0.000 0.822 178 A HN 0.564 nan 8.150 nan 0.000 0.444 179 S N -0.911 114.597 115.700 -0.321 0.000 2.368 179 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 179 S C 1.956 176.372 174.600 -0.306 0.000 1.030 179 S CA 1.440 59.562 58.200 -0.131 0.000 0.999 179 S CB -0.733 62.505 63.200 0.063 0.000 0.844 179 S HN 0.716 nan 8.310 nan 0.000 0.459 180 C N 1.311 120.316 119.300 -0.492 0.000 2.429 180 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 180 C C 2.454 177.311 174.990 -0.222 0.000 1.262 180 C CA 0.258 59.023 59.018 -0.421 0.000 1.733 180 C CB -1.362 25.911 27.740 -0.778 0.000 2.010 180 C HN 0.547 nan 8.230 nan 0.000 0.483 181 I N 0.110 120.525 120.570 -0.259 0.000 2.142 181 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 181 I C 2.615 178.580 176.117 -0.255 0.000 1.078 181 I CA 1.552 62.747 61.300 -0.175 0.000 1.343 181 I CB -0.595 37.306 38.000 -0.165 0.000 1.046 181 I HN 0.367 nan 8.210 nan 0.000 0.405 182 C N -0.212 118.807 119.300 -0.469 0.000 2.413 182 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 182 C C 2.804 177.278 174.990 -0.861 0.000 1.248 182 C CA 0.852 59.394 59.018 -0.795 0.000 1.742 182 C CB -1.075 25.858 27.740 -1.346 0.000 2.017 182 C HN 0.509 nan 8.230 nan 0.000 0.481 183 Y N 0.938 120.757 120.300 -0.802 0.000 2.145 183 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 183 Y C 2.513 178.379 175.900 -0.056 0.000 1.145 183 Y CA 1.818 59.729 58.100 -0.316 0.000 1.148 183 Y CB -0.370 38.052 38.460 -0.065 0.000 0.981 183 Y HN 0.239 nan 8.280 nan 0.000 0.507 184 M N -0.607 119.071 119.600 0.130 0.000 2.175 184 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 184 M C 1.633 178.088 176.300 0.259 0.000 1.063 184 M CA 1.414 56.814 55.300 0.167 0.000 1.119 184 M CB -0.230 32.430 32.600 0.101 0.000 1.377 184 M HN 0.256 nan 8.290 nan 0.000 0.415 185 L N -0.091 121.209 121.223 0.127 0.000 2.612 185 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 185 L C 0.430 177.391 176.870 0.152 0.000 1.140 185 L CA -0.220 54.758 54.840 0.229 0.000 0.896 185 L CB -0.810 41.275 42.059 0.044 0.000 1.065 185 L HN 0.419 nan 8.230 nan 0.000 0.447 186 N N 2.111 120.745 118.700 -0.111 0.000 2.707 186 N HA -0.273 4.467 4.740 -0.000 0.000 0.253 186 N C -0.464 174.937 175.510 -0.182 0.000 0.998 186 N CA 0.440 53.264 53.050 -0.377 0.000 0.751 186 N CB -0.849 37.112 38.487 -0.876 0.000 0.920 186 N HN 0.441 nan 8.380 nan 0.000 0.539 187 N N -0.082 118.469 118.700 -0.248 0.000 2.616 187 N HA 0.153 4.893 4.740 -0.000 0.000 0.281 187 N C -0.759 174.612 175.510 -0.233 0.000 1.145 187 N CA -0.509 52.466 53.050 -0.126 0.000 0.919 187 N CB 0.093 38.536 38.487 -0.075 0.000 1.509 187 N HN 0.269 nan 8.380 nan 0.000 0.537 188 W N 1.895 123.198 121.300 0.005 0.000 3.400 188 W HA 0.143 4.803 4.660 -0.000 0.000 0.347 188 W C 1.866 178.403 176.519 0.030 0.000 1.218 188 W CA -0.138 57.221 57.345 0.024 0.000 1.837 188 W CB 0.096 29.573 29.460 0.028 0.000 1.067 188 W HN 0.627 nan 8.180 nan 0.000 0.701 189 S N -1.281 114.501 115.700 0.136 0.000 2.603 189 S HA 0.001 4.471 4.470 -0.000 0.000 0.229 189 S C 1.932 176.583 174.600 0.085 0.000 0.972 189 S CA 0.829 59.089 58.200 0.101 0.000 0.935 189 S CB -0.412 62.820 63.200 0.053 0.000 0.769 189 S HN 0.269 nan 8.310 nan 0.000 0.536 190 G N 1.360 110.201 108.800 0.067 0.000 2.598 190 G HA2 0.317 4.277 3.960 -0.000 0.000 0.215 190 G HA3 0.317 4.277 3.960 -0.000 0.000 0.215 190 G C 0.363 175.367 174.900 0.173 0.000 1.131 190 G CA 0.518 45.658 45.100 0.065 0.000 0.785 190 G HN 0.744 nan 8.290 nan 0.000 0.539 191 M N -2.196 117.541 119.600 0.229 0.000 2.644 191 M HA 0.477 4.957 4.480 -0.000 0.000 0.273 191 M C -2.195 174.237 176.300 0.221 0.000 1.253 191 M CA -1.026 54.465 55.300 0.318 0.000 0.852 191 M CB 2.203 35.115 32.600 0.520 0.000 1.708 191 M HN -0.179 nan 8.290 nan 0.000 0.471 192 D N 2.305 122.796 120.400 0.151 0.000 2.468 192 D HA 0.243 4.883 4.640 -0.000 0.000 0.218 192 D C 0.636 177.004 176.300 0.113 0.000 1.155 192 D CA -0.153 53.901 54.000 0.090 0.000 0.924 192 D CB 0.932 41.746 40.800 0.023 0.000 1.029 192 D HN 0.860 nan 8.370 nan 0.000 0.515 193 M N 3.479 123.157 119.600 0.130 0.000 2.106 193 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 193 M C 1.902 178.229 176.300 0.044 0.000 1.068 193 M CA 1.563 56.922 55.300 0.099 0.000 1.100 193 M CB 0.123 32.735 32.600 0.020 0.000 1.351 193 M HN 0.257 nan 8.290 nan 0.000 0.404 194 K N 0.134 120.547 120.400 0.021 0.000 2.063 194 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 194 K C 1.755 178.365 176.600 0.016 0.000 1.048 194 K CA 1.646 57.934 56.287 0.001 0.000 0.928 194 K CB -0.005 32.492 32.500 -0.005 0.000 0.713 194 K HN 0.405 nan 8.250 nan 0.000 0.442 195 K N -0.220 120.198 120.400 0.029 0.000 2.103 195 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 195 K C 2.165 178.812 176.600 0.079 0.000 1.052 195 K CA 0.947 57.254 56.287 0.034 0.000 0.945 195 K CB -0.051 32.448 32.500 -0.001 0.000 0.722 195 K HN 0.163 nan 8.250 nan 0.000 0.443 196 A N 1.762 124.647 122.820 0.108 0.000 1.902 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 196 A C 2.119 179.803 177.584 0.166 0.000 1.181 196 A CA 1.212 53.361 52.037 0.186 0.000 0.623 196 A CB -0.580 18.580 19.000 0.266 0.000 0.818 196 A HN 0.154 nan 8.150 nan 0.000 0.443 197 I N -0.578 120.039 120.570 0.078 0.000 2.226 197 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 197 I C 2.851 178.965 176.117 -0.005 0.000 1.100 197 I CA 1.539 62.841 61.300 0.003 0.000 1.374 197 I CB -0.240 37.725 38.000 -0.058 0.000 1.057 197 I HN 0.442 nan 8.210 nan 0.000 0.413 198 S N 0.113 115.828 115.700 0.024 0.000 2.368 198 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 198 S C 2.177 176.804 174.600 0.046 0.000 1.030 198 S CA 1.359 59.569 58.200 0.016 0.000 0.999 198 S CB -0.444 62.774 63.200 0.029 0.000 0.844 198 S HN 0.492 nan 8.310 nan 0.000 0.459 199 Y N 1.796 122.097 120.300 0.002 0.000 2.145 199 Y HA -0.054 4.496 4.550 -0.000 0.000 0.286 199 Y C 1.926 177.840 175.900 0.024 0.000 1.145 199 Y CA 1.836 59.947 58.100 0.018 0.000 1.148 199 Y CB -0.391 38.093 38.460 0.040 0.000 0.981 199 Y HN 0.303 nan 8.280 nan 0.000 0.507 200 I N -0.237 120.398 120.570 0.109 0.000 2.179 200 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 200 I C 2.566 178.685 176.117 0.004 0.000 1.088 200 I CA 1.489 62.821 61.300 0.053 0.000 1.357 200 I CB -0.458 37.597 38.000 0.092 0.000 1.051 200 I HN 0.156 nan 8.210 nan 0.000 0.409 201 R N 0.655 121.132 120.500 -0.039 0.000 2.073 201 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 201 R C 2.381 178.676 176.300 -0.007 0.000 1.134 201 R CA 1.296 57.393 56.100 -0.004 0.000 0.952 201 R CB -0.282 29.963 30.300 -0.091 0.000 0.850 201 R HN 0.354 nan 8.270 nan 0.000 0.433 202 R N 0.351 120.795 120.500 -0.092 0.000 2.241 202 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 202 R C 2.134 178.325 176.300 -0.182 0.000 1.101 202 R CA 1.376 57.400 56.100 -0.127 0.000 0.995 202 R CB -0.083 30.127 30.300 -0.151 0.000 0.870 202 R HN 0.246 nan 8.270 nan 0.000 0.463 203 S N -0.085 115.477 115.700 -0.230 0.000 2.562 203 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 203 S C 0.921 175.422 174.600 -0.164 0.000 0.975 203 S CA -0.253 57.805 58.200 -0.237 0.000 0.918 203 S CB -0.029 63.005 63.200 -0.277 0.000 0.772 203 S HN 0.188 nan 8.310 nan 0.000 0.531 204 M N 3.133 122.667 119.600 -0.109 0.000 2.246 204 M HA 0.228 4.708 4.480 -0.000 0.000 0.350 204 M C 0.345 176.551 176.300 -0.157 0.000 1.406 204 M CA 0.021 55.234 55.300 -0.145 0.000 1.089 204 M CB 0.736 33.293 32.600 -0.071 0.000 1.782 204 M HN 0.325 nan 8.290 nan 0.000 0.457 205 S N 3.568 119.117 115.700 -0.252 0.000 2.681 205 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 205 S C 0.724 175.188 174.600 -0.226 0.000 1.209 205 S CA -0.449 57.599 58.200 -0.254 0.000 0.988 205 S CB 0.508 63.453 63.200 -0.423 0.000 1.006 205 S HN 0.750 nan 8.310 nan 0.000 0.558 206 Y N 0.693 120.956 120.300 -0.062 0.000 2.421 206 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 206 Y C 1.471 177.360 175.900 -0.018 0.000 1.136 206 Y CA 1.259 59.339 58.100 -0.033 0.000 1.255 206 Y CB -0.777 37.674 38.460 -0.015 0.000 0.991 206 Y HN 0.640 nan 8.280 nan 0.000 0.552 207 D N -1.120 118.852 120.400 -0.714 0.000 2.340 207 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 207 D C 0.239 176.442 176.300 -0.162 0.000 1.039 207 D CA 0.479 54.291 54.000 -0.315 0.000 0.866 207 D CB -0.606 40.011 40.800 -0.304 0.000 0.913 207 D HN 0.439 nan 8.370 nan 0.000 0.523 208 N N -1.137 117.394 118.700 -0.283 0.000 2.984 208 N HA -0.099 4.641 4.740 -0.000 0.000 0.227 208 N C 0.707 175.896 175.510 -0.534 0.000 0.903 208 N CA 1.203 54.082 53.050 -0.285 0.000 0.995 208 N CB -1.563 36.861 38.487 -0.105 0.000 1.065 208 N HN 0.489 nan 8.380 nan 0.000 0.585 209 G N 0.016 108.182 108.800 -1.057 0.000 2.557 209 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 209 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 209 G C -0.270 174.096 174.900 -0.891 0.000 1.237 209 G CA -0.343 43.787 45.100 -1.616 0.000 0.978 209 G HN 0.031 nan 8.290 nan 0.000 0.498 210 L N 0.269 121.057 121.223 -0.726 0.000 2.317 210 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 210 L C 0.766 177.451 176.870 -0.310 0.000 1.024 210 L CA -0.596 54.011 54.840 -0.389 0.000 0.810 210 L CB 1.229 43.148 42.059 -0.233 0.000 1.240 210 L HN 0.709 nan 8.230 nan 0.000 0.427 211 A N 2.050 124.739 122.820 -0.219 0.000 2.263 211 A HA 0.514 4.834 4.320 -0.000 0.000 0.318 211 A C 0.739 178.266 177.584 -0.096 0.000 1.111 211 A CA -0.358 51.595 52.037 -0.141 0.000 0.901 211 A CB 0.652 19.577 19.000 -0.125 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.589 119.169 119.800 -0.070 0.000 2.291 212 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 212 Q C 0.742 176.769 176.000 0.045 0.000 0.970 212 Q CA 1.356 57.140 55.803 -0.031 0.000 0.876 212 Q CB -0.037 28.662 28.738 -0.064 0.000 0.935 212 Q HN 0.911 nan 8.270 nan 0.000 0.455 213 G N -1.355 107.422 108.800 -0.039 0.000 2.576 213 G HA2 0.505 4.465 3.960 -0.000 0.000 0.290 213 G HA3 0.505 4.465 3.960 -0.000 0.000 0.290 213 G C -1.558 173.250 174.900 -0.154 0.000 1.442 213 G CA -0.403 44.635 45.100 -0.102 0.000 0.792 213 G HN 0.130 nan 8.290 nan 0.000 0.491 214 A N -0.734 121.964 122.820 -0.204 0.000 2.567 214 A HA 0.516 4.836 4.320 -0.000 0.000 0.240 214 A C 1.772 179.322 177.584 -0.055 0.000 1.053 214 A CA 1.816 53.774 52.037 -0.131 0.000 0.755 214 A CB -0.385 18.547 19.000 -0.113 0.000 0.978 214 A HN 2.852 nan 8.150 nan 0.000 0.507 215 G N 0.922 109.700 108.800 -0.037 0.000 2.267 215 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 215 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 215 G C 0.160 175.068 174.900 0.013 0.000 0.998 215 G CA 0.406 45.508 45.100 0.004 0.000 0.620 215 G HN 0.763 nan 8.290 nan 0.000 0.529 216 L N 1.187 122.402 121.223 -0.013 0.000 2.466 216 L HA 0.482 4.822 4.340 -0.000 0.000 0.257 216 L C 1.057 177.918 176.870 -0.014 0.000 1.189 216 L CA -0.698 54.139 54.840 -0.005 0.000 0.813 216 L CB 0.708 42.756 42.059 -0.018 0.000 1.118 216 L HN 0.445 nan 8.230 nan 0.000 0.471 217 E N 0.453 120.658 120.200 0.009 0.000 2.417 217 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 217 E C -0.283 176.302 176.600 -0.025 0.000 1.000 217 E CA -0.355 56.051 56.400 0.010 0.000 0.919 217 E CB 0.627 30.360 29.700 0.055 0.000 0.955 217 E HN 0.635 nan 8.360 nan 0.000 0.455 218 S N 4.564 120.194 115.700 -0.117 0.000 2.568 218 S HA 0.028 4.498 4.470 -0.000 0.000 0.282 218 S C -0.181 174.413 174.600 -0.009 0.000 1.338 218 S CA -0.418 57.632 58.200 -0.249 0.000 1.045 218 S CB 0.889 63.698 63.200 -0.653 0.000 0.873 218 S HN 0.652 nan 8.310 nan 0.000 0.516 219 H N 0.617 119.593 119.070 -0.158 0.000 2.930 219 H HA 0.373 4.929 4.556 -0.000 0.000 0.371 219 H C 1.121 176.519 175.328 0.116 0.000 1.169 219 H CA -0.013 56.063 56.048 0.048 0.000 1.157 219 H CB 1.629 31.375 29.762 -0.027 0.000 1.789 219 H HN 0.724 nan 8.280 nan 0.000 0.547 220 G N 1.753 110.560 108.800 0.012 0.000 2.442 220 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 220 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 220 G C 1.445 176.516 174.900 0.284 0.000 1.141 220 G CA 0.827 46.056 45.100 0.215 0.000 0.763 220 G HN 0.654 nan 8.290 nan 0.000 0.554 221 G N 0.950 109.993 108.800 0.405 0.000 2.404 221 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 221 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 221 G C 2.219 177.091 174.900 -0.046 0.000 1.174 221 G CA 1.790 46.836 45.100 -0.090 0.000 0.780 221 G HN 0.635 nan 8.290 nan 0.000 0.537 222 S N -0.028 115.694 115.700 0.037 0.000 2.406 222 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 222 S C 2.213 176.804 174.600 -0.015 0.000 1.020 222 S CA 1.768 59.951 58.200 -0.028 0.000 0.965 222 S CB -0.580 62.587 63.200 -0.056 0.000 0.798 222 S HN 0.247 nan 8.310 nan 0.000 0.488 223 T N 2.000 116.554 114.554 -0.001 0.000 2.821 223 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 223 T C 1.258 175.975 174.700 0.028 0.000 1.046 223 T CA 1.354 63.428 62.100 -0.043 0.000 1.139 223 T CB -0.514 68.314 68.868 -0.067 0.000 0.871 223 T HN 0.504 nan 8.240 nan 0.000 0.454 224 F N 1.458 121.404 119.950 -0.007 0.000 2.102 224 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 224 F C 2.392 178.149 175.800 -0.071 0.000 1.105 224 F CA 0.682 58.673 58.000 -0.014 0.000 1.239 224 F CB -0.844 38.203 39.000 0.079 0.000 0.991 224 F HN 0.143 nan 8.300 nan 0.000 0.474 225 C N 1.018 120.197 119.300 -0.202 0.000 2.413 225 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 225 C C 3.086 177.999 174.990 -0.128 0.000 1.248 225 C CA 1.240 60.090 59.018 -0.279 0.000 1.742 225 C CB -1.971 25.745 27.740 -0.041 0.000 2.017 225 C HN 0.747 nan 8.230 nan 0.000 0.481 226 G N 0.645 109.409 108.800 -0.060 0.000 2.434 226 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.214 226 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.214 226 G C 1.382 176.289 174.900 0.012 0.000 1.202 226 G CA 0.701 45.815 45.100 0.024 0.000 0.788 226 G HN 0.350 nan 8.290 nan 0.000 0.539 227 I N 2.085 122.632 120.570 -0.038 0.000 2.208 227 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 227 I C 3.262 179.327 176.117 -0.086 0.000 1.097 227 I CA 1.307 62.596 61.300 -0.018 0.000 1.363 227 I CB -1.361 36.619 38.000 -0.033 0.000 1.051 227 I HN 0.261 nan 8.210 nan 0.000 0.413 228 A N 0.253 122.898 122.820 -0.292 0.000 1.933 228 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 228 A C 2.596 180.181 177.584 0.002 0.000 1.175 228 A CA 1.982 53.864 52.037 -0.259 0.000 0.628 228 A CB -0.692 17.836 19.000 -0.787 0.000 0.814 228 A HN 0.418 nan 8.150 nan 0.000 0.444 229 S N -0.032 115.704 115.700 0.060 0.000 2.356 229 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 229 S C 1.838 176.492 174.600 0.090 0.000 1.032 229 S CA 1.481 59.761 58.200 0.133 0.000 1.005 229 S CB -0.479 62.811 63.200 0.150 0.000 0.867 229 S HN 0.524 nan 8.310 nan 0.000 0.449 230 L N 0.685 121.937 121.223 0.049 0.000 2.042 230 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 230 L C 2.604 179.482 176.870 0.014 0.000 1.076 230 L CA 0.941 55.789 54.840 0.013 0.000 0.749 230 L CB -0.784 41.288 42.059 0.022 0.000 0.893 230 L HN 0.425 nan 8.230 nan 0.000 0.432 231 C N -0.609 118.713 119.300 0.037 0.000 2.429 231 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 231 C C 2.661 177.696 174.990 0.076 0.000 1.262 231 C CA 0.140 59.188 59.018 0.051 0.000 1.733 231 C CB -0.722 27.049 27.740 0.052 0.000 2.010 231 C HN 0.395 nan 8.230 nan 0.000 0.483 232 L N 0.143 121.418 121.223 0.086 0.000 2.131 232 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 232 L C 2.344 179.391 176.870 0.296 0.000 1.092 232 L CA 1.804 56.731 54.840 0.146 0.000 0.759 232 L CB -0.702 41.447 42.059 0.151 0.000 0.903 232 L HN 0.360 nan 8.230 nan 0.000 0.435 233 M N -1.587 118.024 119.600 0.018 0.000 2.558 233 M HA 0.138 4.618 4.480 -0.000 0.000 0.255 233 M C 1.162 177.325 176.300 -0.228 0.000 1.113 233 M CA 0.774 55.827 55.300 -0.411 0.000 1.097 233 M CB -0.147 32.190 32.600 -0.439 0.000 1.426 233 M HN 0.363 nan 8.290 nan 0.000 0.488 234 G N 2.008 110.779 108.800 -0.049 0.000 2.272 234 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 234 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 234 G C 0.253 175.119 174.900 -0.057 0.000 1.067 234 G CA 0.232 45.322 45.100 -0.017 0.000 0.902 234 G HN 0.533 nan 8.290 nan 0.000 0.500 235 K N -0.706 119.655 120.400 -0.064 0.000 2.589 235 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 235 K C 1.971 178.539 176.600 -0.053 0.000 1.114 235 K CA -0.527 55.714 56.287 -0.076 0.000 1.070 235 K CB 0.359 32.784 32.500 -0.124 0.000 0.860 235 K HN 0.329 nan 8.250 nan 0.000 0.536 236 L N 1.580 122.801 121.223 -0.004 0.000 1.971 236 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 236 L C 1.849 178.754 176.870 0.057 0.000 1.072 236 L CA 1.875 56.745 54.840 0.051 0.000 0.758 236 L CB 0.003 42.111 42.059 0.082 0.000 0.889 236 L HN 0.313 nan 8.230 nan 0.000 0.433 237 E N -0.312 119.914 120.200 0.044 0.000 2.118 237 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 237 E C 1.867 178.476 176.600 0.015 0.000 0.992 237 E CA 1.527 57.954 56.400 0.044 0.000 0.804 237 E CB -0.273 29.447 29.700 0.033 0.000 0.741 237 E HN 0.616 nan 8.360 nan 0.000 0.458 238 E N 0.790 120.977 120.200 -0.022 0.000 2.106 238 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 238 E C 2.015 178.560 176.600 -0.091 0.000 0.984 238 E CA 0.836 57.207 56.400 -0.049 0.000 0.806 238 E CB 0.317 29.980 29.700 -0.062 0.000 0.750 238 E HN 0.030 nan 8.360 nan 0.000 0.458 239 V N 0.241 120.059 119.914 -0.160 0.000 2.446 239 V HA 0.013 4.133 4.120 -0.000 0.000 0.244 239 V C 0.706 176.553 176.094 -0.411 0.000 1.039 239 V CA 0.945 63.039 62.300 -0.343 0.000 1.045 239 V CB -0.171 31.332 31.823 -0.533 0.000 0.681 239 V HN 0.108 nan 8.190 nan 0.000 0.459 240 F N 0.455 120.397 119.950 -0.014 0.000 2.469 240 F HA 0.487 5.014 4.527 -0.000 0.000 0.332 240 F C 0.854 176.650 175.800 -0.006 0.000 1.103 240 F CA -0.742 57.250 58.000 -0.013 0.000 0.979 240 F CB 1.587 40.579 39.000 -0.014 0.000 1.137 240 F HN -0.024 nan 8.300 nan 0.000 0.463 241 S N 1.011 116.838 115.700 0.211 0.000 2.608 241 S HA 0.068 4.538 4.470 -0.000 0.000 0.261 241 S C 1.117 175.777 174.600 0.100 0.000 1.314 241 S CA -0.441 57.827 58.200 0.114 0.000 0.992 241 S CB 1.233 64.483 63.200 0.082 0.000 0.935 241 S HN 0.880 nan 8.310 nan 0.000 0.564 242 E N 0.879 121.118 120.200 0.066 0.000 2.085 242 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 242 E C 1.923 178.546 176.600 0.039 0.000 0.994 242 E CA 1.383 57.814 56.400 0.052 0.000 0.801 242 E CB -0.189 29.535 29.700 0.039 0.000 0.743 242 E HN 0.769 nan 8.360 nan 0.000 0.453 243 K N 0.326 120.747 120.400 0.036 0.000 2.097 243 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 243 K C 2.002 178.608 176.600 0.010 0.000 1.050 243 K CA 1.621 57.922 56.287 0.023 0.000 0.938 243 K CB 0.071 32.585 32.500 0.024 0.000 0.718 243 K HN 0.167 nan 8.250 nan 0.000 0.442 244 E N 0.500 120.712 120.200 0.021 0.000 2.047 244 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 244 E C 2.070 178.602 176.600 -0.115 0.000 0.987 244 E CA 1.128 57.509 56.400 -0.032 0.000 0.799 244 E CB -0.051 29.687 29.700 0.063 0.000 0.752 244 E HN 0.273 nan 8.360 nan 0.000 0.449 245 L N 1.046 122.241 121.223 -0.047 0.000 2.083 245 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 245 L C 2.006 178.857 176.870 -0.032 0.000 1.083 245 L CA 1.160 55.967 54.840 -0.056 0.000 0.752 245 L CB -0.462 41.615 42.059 0.031 0.000 0.899 245 L HN 0.193 nan 8.230 nan 0.000 0.433 246 N N -0.407 118.289 118.700 -0.007 0.000 2.166 246 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 246 N C 1.914 177.426 175.510 0.004 0.000 1.019 246 N CA 0.841 53.895 53.050 0.008 0.000 0.856 246 N CB -0.002 38.492 38.487 0.011 0.000 0.993 246 N HN 0.297 nan 8.380 nan 0.000 0.426 247 R N 0.680 121.169 120.500 -0.019 0.000 2.075 247 R HA 0.017 4.356 4.340 -0.000 0.000 0.232 247 R C 2.147 178.447 176.300 -0.001 0.000 1.126 247 R CA 0.857 56.951 56.100 -0.010 0.000 0.963 247 R CB -0.257 30.022 30.300 -0.035 0.000 0.858 247 R HN 0.261 nan 8.270 nan 0.000 0.435 248 I N 1.140 121.663 120.570 -0.078 0.000 2.226 248 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 248 I C 2.114 178.273 176.117 0.070 0.000 1.100 248 I CA 1.460 62.714 61.300 -0.077 0.000 1.374 248 I CB -0.255 37.597 38.000 -0.246 0.000 1.057 248 I HN 0.128 nan 8.210 nan 0.000 0.413 249 K N 0.418 120.849 120.400 0.050 0.000 2.032 249 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 249 K C 2.258 178.928 176.600 0.116 0.000 1.048 249 K CA 1.508 57.852 56.287 0.095 0.000 0.927 249 K CB -0.245 32.303 32.500 0.079 0.000 0.712 249 K HN 0.061 nan 8.250 nan 0.000 0.441 250 R N 0.534 121.090 120.500 0.094 0.000 2.091 250 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 250 R C 1.852 178.217 176.300 0.109 0.000 1.136 250 R CA 1.730 57.878 56.100 0.080 0.000 0.959 250 R CB -0.796 29.540 30.300 0.060 0.000 0.856 250 R HN 0.410 nan 8.270 nan 0.000 0.437 251 W N -0.275 121.008 121.300 -0.027 0.000 2.358 251 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 251 W C 2.011 178.533 176.519 0.005 0.000 1.208 251 W CA 1.653 58.980 57.345 -0.030 0.000 1.274 251 W CB -0.493 28.924 29.460 -0.071 0.000 1.138 251 W HN 0.153 nan 8.180 nan 0.000 0.515 252 C N -0.228 119.283 119.300 0.352 0.000 2.453 252 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 252 C C 2.663 177.712 174.990 0.099 0.000 1.262 252 C CA 1.172 60.339 59.018 0.249 0.000 1.718 252 C CB -1.497 26.414 27.740 0.285 0.000 2.031 252 C HN 0.440 nan 8.230 nan 0.000 0.480 253 I N 0.508 121.142 120.570 0.106 0.000 2.756 253 I HA -0.140 4.030 4.170 -0.000 0.000 0.262 253 I C 1.997 178.103 176.117 -0.018 0.000 1.225 253 I CA 1.087 62.446 61.300 0.097 0.000 1.472 253 I CB -0.065 37.994 38.000 0.099 0.000 1.094 253 I HN 0.270 nan 8.210 nan 0.000 0.454 254 M N -0.233 119.302 119.600 -0.107 0.000 2.619 254 M HA -0.008 4.471 4.480 -0.000 0.000 0.251 254 M C 1.714 177.861 176.300 -0.254 0.000 1.106 254 M CA 0.841 56.031 55.300 -0.183 0.000 1.086 254 M CB -0.829 31.641 32.600 -0.216 0.000 1.465 254 M HN 0.162 nan 8.290 nan 0.000 0.506 255 R N 0.348 120.704 120.500 -0.240 0.000 2.235 255 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 255 R C 0.891 176.916 176.300 -0.458 0.000 1.059 255 R CA 0.194 56.147 56.100 -0.245 0.000 0.997 255 R CB -0.634 29.643 30.300 -0.038 0.000 0.884 255 R HN 0.538 nan 8.270 nan 0.000 0.462 256 Q N 1.195 120.720 119.800 -0.457 0.000 2.293 256 Q HA -0.008 4.332 4.340 -0.000 0.000 0.263 256 Q C 0.221 175.878 176.000 -0.571 0.000 1.002 256 Q CA 0.039 55.349 55.803 -0.821 0.000 0.910 256 Q CB 0.893 29.113 28.738 -0.863 0.000 1.185 256 Q HN -0.033 nan 8.270 nan 0.000 0.401 257 Q N 2.804 122.262 119.800 -0.570 0.000 2.511 257 Q HA 0.116 4.456 4.340 -0.000 0.000 0.236 257 Q C 0.211 176.036 176.000 -0.291 0.000 0.893 257 Q CA 1.448 57.016 55.803 -0.392 0.000 0.947 257 Q CB 0.568 29.070 28.738 -0.392 0.000 1.110 257 Q HN 0.878 nan 8.270 nan 0.000 0.591 258 N N -1.096 117.411 118.700 -0.321 0.000 2.587 258 N HA 0.071 4.811 4.740 -0.000 0.000 0.341 258 N C 0.802 176.186 175.510 -0.210 0.000 0.585 258 N CA 0.375 53.316 53.050 -0.182 0.000 1.401 258 N CB -0.228 38.212 38.487 -0.077 0.000 1.700 258 N HN 0.095 nan 8.380 nan 0.000 1.698 259 G N -0.967 107.647 108.800 -0.310 0.000 2.641 259 G HA2 0.564 4.524 3.960 -0.000 0.000 0.239 259 G HA3 0.564 4.524 3.960 -0.000 0.000 0.239 259 G C -1.421 173.273 174.900 -0.344 0.000 1.402 259 G CA -0.306 44.656 45.100 -0.231 0.000 1.046 259 G HN 0.137 nan 8.290 nan 0.000 0.565 260 Y N -0.661 119.570 120.300 -0.115 0.000 2.485 260 Y HA 0.453 5.003 4.550 -0.000 0.000 0.345 260 Y C 0.676 176.587 175.900 0.018 0.000 0.998 260 Y CA -0.847 57.210 58.100 -0.073 0.000 1.059 260 Y CB 1.770 40.271 38.460 0.068 0.000 1.234 260 Y HN 0.712 nan 8.280 nan 0.000 0.461 261 H N -1.552 117.519 119.070 0.001 0.000 2.676 261 H HA 0.628 5.184 4.556 -0.000 0.000 0.352 261 H C 0.379 175.373 175.328 -0.557 0.000 1.193 261 H CA -0.909 55.046 56.048 -0.156 0.000 1.243 261 H CB 1.994 31.661 29.762 -0.159 0.000 1.751 261 H HN 0.811 nan 8.280 nan 0.000 0.567 262 G N -0.003 108.253 108.800 -0.906 0.000 2.744 262 G HA2 0.131 4.091 3.960 -0.000 0.000 0.211 262 G HA3 0.131 4.091 3.960 -0.000 0.000 0.211 262 G C 0.370 174.792 174.900 -0.798 0.000 1.146 262 G CA -0.238 44.035 45.100 -1.378 0.000 0.787 262 G HN 0.539 nan 8.290 nan 0.000 0.534 263 R N -0.700 119.362 120.500 -0.730 0.000 2.680 263 R HA 0.333 4.673 4.340 -0.000 0.000 0.269 263 R C -3.142 172.630 176.300 -0.880 0.000 1.026 263 R CA -1.883 53.898 56.100 -0.531 0.000 0.889 263 R CB 1.750 31.896 30.300 -0.257 0.000 1.241 263 R HN -0.150 nan 8.270 nan 0.000 0.463 264 P HA -0.014 nan 4.420 nan 0.000 0.265 264 P C -0.629 176.489 177.300 -0.304 0.000 1.187 264 P CA 0.555 63.416 63.100 -0.398 0.000 0.766 264 P CB 0.260 31.864 31.700 -0.161 0.000 0.820 265 N N -1.376 117.230 118.700 -0.157 0.000 2.741 265 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 265 N C -0.292 175.172 175.510 -0.077 0.000 1.112 265 N CA 0.925 53.934 53.050 -0.069 0.000 0.750 265 N CB -0.604 37.857 38.487 -0.045 0.000 1.119 265 N HN 0.390 nan 8.380 nan 0.000 0.561 266 K N 0.392 120.699 120.400 -0.156 0.000 2.208 266 K HA 0.463 4.783 4.320 -0.000 0.000 0.247 266 K C -2.410 174.236 176.600 0.076 0.000 0.953 266 K CA -1.669 54.577 56.287 -0.067 0.000 0.837 266 K CB 1.407 33.820 32.500 -0.146 0.000 1.131 266 K HN -0.111 nan 8.250 nan 0.000 0.431 267 P HA 0.014 nan 4.420 nan 0.000 0.271 267 P C 0.163 177.591 177.300 0.212 0.000 1.218 267 P CA -0.446 62.711 63.100 0.096 0.000 0.780 267 P CB 0.512 32.205 31.700 -0.011 0.000 0.901 268 V N -0.795 119.179 119.914 0.100 0.000 3.139 268 V HA 0.344 4.464 4.120 -0.000 0.000 0.307 268 V C 0.063 176.375 176.094 0.362 0.000 1.095 268 V CA 0.068 62.415 62.300 0.078 0.000 1.160 268 V CB 0.404 32.007 31.823 -0.367 0.000 1.003 268 V HN 0.634 nan 8.190 nan 0.000 0.489 269 D N 1.555 122.218 120.400 0.437 0.000 2.970 269 D HA 0.306 4.945 4.640 -0.000 0.000 0.230 269 D C 0.773 177.360 176.300 0.478 0.000 1.276 269 D CA 0.001 54.320 54.000 0.532 0.000 0.910 269 D CB 2.225 43.361 40.800 0.560 0.000 1.590 269 D HN 0.636 nan 8.370 nan 0.000 0.551 270 T N 1.897 116.767 114.554 0.527 0.000 2.649 270 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 270 T C 2.017 176.839 174.700 0.204 0.000 1.036 270 T CA 2.382 64.740 62.100 0.430 0.000 1.157 270 T CB -0.645 68.422 68.868 0.333 0.000 0.861 270 T HN 0.782 nan 8.240 nan 0.000 0.445 271 C N 0.370 119.747 119.300 0.128 0.000 2.409 271 C HA -0.060 4.400 4.460 -0.000 0.000 0.284 271 C C 2.196 176.951 174.990 -0.393 0.000 1.354 271 C CA -0.168 58.704 59.018 -0.243 0.000 1.787 271 C CB -2.108 25.383 27.740 -0.415 0.000 1.900 271 C HN 0.500 nan 8.230 nan 0.000 0.520 272 Y N 1.862 122.267 120.300 0.175 0.000 2.571 272 Y HA 0.031 4.581 4.550 -0.000 0.000 0.294 272 Y C 2.808 178.668 175.900 -0.067 0.000 1.141 272 Y CA 1.240 59.442 58.100 0.170 0.000 1.308 272 Y CB -0.672 37.934 38.460 0.244 0.000 1.002 272 Y HN 0.343 nan 8.280 nan 0.000 0.551 273 S N -0.455 115.266 115.700 0.034 0.000 2.442 273 S HA -0.149 4.320 4.470 -0.000 0.000 0.236 273 S C 1.645 176.064 174.600 -0.301 0.000 1.007 273 S CA 1.072 59.202 58.200 -0.116 0.000 0.965 273 S CB -0.348 62.887 63.200 0.058 0.000 0.773 273 S HN 0.543 nan 8.310 nan 0.000 0.504 274 F N 0.105 119.784 119.950 -0.453 0.000 2.298 274 F HA 0.202 4.729 4.527 -0.000 0.000 0.282 274 F C 1.558 177.019 175.800 -0.565 0.000 1.045 274 F CA 0.069 57.721 58.000 -0.581 0.000 1.280 274 F CB -0.699 37.888 39.000 -0.689 0.000 1.114 274 F HN 0.156 nan 8.300 nan 0.000 0.546 275 W N 0.562 121.515 121.300 -0.578 0.000 2.302 275 W HA -0.249 4.411 4.660 -0.000 0.000 0.320 275 W C 2.337 178.654 176.519 -0.337 0.000 1.241 275 W CA 1.702 58.696 57.345 -0.586 0.000 1.264 275 W CB -1.028 28.320 29.460 -0.187 0.000 1.154 275 W HN -0.146 nan 8.180 nan 0.000 0.483 276 V N 0.306 120.239 119.914 0.031 0.000 2.346 276 V HA -0.092 4.027 4.120 -0.000 0.000 0.244 276 V C 2.403 178.343 176.094 -0.256 0.000 1.037 276 V CA 1.923 64.206 62.300 -0.029 0.000 1.029 276 V CB -1.621 30.205 31.823 0.004 0.000 0.663 276 V HN 0.381 nan 8.190 nan 0.000 0.454 277 G N 0.167 108.631 108.800 -0.559 0.000 2.476 277 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 277 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 277 G C 1.758 176.265 174.900 -0.655 0.000 1.164 277 G CA 1.247 45.956 45.100 -0.651 0.000 0.768 277 G HN 0.605 nan 8.290 nan 0.000 0.560 278 A N -0.008 122.382 122.820 -0.717 0.000 1.933 278 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 278 A C 2.530 180.000 177.584 -0.191 0.000 1.175 278 A CA 2.418 54.109 52.037 -0.577 0.000 0.628 278 A CB -0.817 17.558 19.000 -1.042 0.000 0.814 278 A HN 0.318 nan 8.150 nan 0.000 0.444 279 T N 0.492 115.009 114.554 -0.062 0.000 2.737 279 T HA -0.070 4.279 4.350 -0.000 0.000 0.265 279 T C 1.798 176.520 174.700 0.037 0.000 1.038 279 T CA 1.411 63.544 62.100 0.055 0.000 1.144 279 T CB -0.381 68.565 68.868 0.130 0.000 0.866 279 T HN 0.373 nan 8.240 nan 0.000 0.434 280 L N 0.500 121.748 121.223 0.043 0.000 2.079 280 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 280 L C 2.627 179.576 176.870 0.131 0.000 1.081 280 L CA 1.167 56.092 54.840 0.142 0.000 0.752 280 L CB -0.391 41.840 42.059 0.287 0.000 0.896 280 L HN 0.164 nan 8.230 nan 0.000 0.433 281 K N 0.692 121.099 120.400 0.011 0.000 2.025 281 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 281 K C 1.978 178.584 176.600 0.010 0.000 1.049 281 K CA 1.339 57.626 56.287 -0.001 0.000 0.933 281 K CB -0.256 32.139 32.500 -0.176 0.000 0.714 281 K HN 0.144 nan 8.250 nan 0.000 0.438 282 L N 0.323 121.544 121.223 -0.004 0.000 2.131 282 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 282 L C 1.744 178.637 176.870 0.039 0.000 1.092 282 L CA 0.854 55.701 54.840 0.012 0.000 0.759 282 L CB -0.248 41.818 42.059 0.011 0.000 0.903 282 L HN 0.181 nan 8.230 nan 0.000 0.435 283 L N -0.725 120.532 121.223 0.057 0.000 2.591 283 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 283 L C 0.594 177.517 176.870 0.089 0.000 1.133 283 L CA 0.008 54.892 54.840 0.074 0.000 0.880 283 L CB -0.150 41.959 42.059 0.082 0.000 1.033 283 L HN 0.160 nan 8.230 nan 0.000 0.450 284 K N 0.396 120.845 120.400 0.082 0.000 3.129 284 K HA -0.194 4.126 4.320 -0.000 0.000 0.273 284 K C 0.539 177.192 176.600 0.088 0.000 1.123 284 K CA 1.009 57.341 56.287 0.075 0.000 0.800 284 K CB -1.401 31.138 32.500 0.065 0.000 1.238 284 K HN 0.626 nan 8.250 nan 0.000 0.492 285 I N -4.688 115.964 120.570 0.136 0.000 4.160 285 I HA 0.215 4.385 4.170 -0.000 0.000 0.325 285 I C 1.220 177.433 176.117 0.159 0.000 1.455 285 I CA -0.696 60.711 61.300 0.178 0.000 1.142 285 I CB 0.122 38.320 38.000 0.329 0.000 1.262 285 I HN -0.003 nan 8.210 nan 0.000 0.483 286 F N 3.459 123.428 119.950 0.031 0.000 2.269 286 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 286 F C 2.538 178.428 175.800 0.149 0.000 1.082 286 F CA 2.326 60.382 58.000 0.094 0.000 1.360 286 F CB -0.074 38.955 39.000 0.048 0.000 1.041 286 F HN 0.373 nan 8.300 nan 0.000 0.512 287 Q N -1.362 118.378 119.800 -0.098 0.000 2.368 287 Q HA -0.241 4.099 4.340 -0.000 0.000 0.210 287 Q C 1.073 176.797 176.000 -0.461 0.000 0.982 287 Q CA 1.879 57.486 55.803 -0.326 0.000 0.884 287 Q CB -1.000 27.446 28.738 -0.487 0.000 0.933 287 Q HN 0.622 nan 8.270 nan 0.000 0.460 288 Y N 1.929 122.174 120.300 -0.091 0.000 2.457 288 Y HA 0.135 4.685 4.550 -0.000 0.000 0.263 288 Y C 1.111 176.945 175.900 -0.110 0.000 1.164 288 Y CA -0.170 57.868 58.100 -0.104 0.000 1.274 288 Y CB 0.573 39.006 38.460 -0.045 0.000 1.097 288 Y HN 0.160 nan 8.280 nan 0.000 0.523 289 T N -1.674 112.865 114.554 -0.026 0.000 2.788 289 T HA 0.055 4.405 4.350 -0.000 0.000 0.280 289 T C 0.083 174.779 174.700 -0.007 0.000 0.984 289 T CA -0.935 61.159 62.100 -0.011 0.000 0.972 289 T CB 1.107 69.953 68.868 -0.038 0.000 1.039 289 T HN 0.082 nan 8.240 nan 0.000 0.530 290 N N 0.594 119.310 118.700 0.027 0.000 2.415 290 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 290 N C 0.373 176.004 175.510 0.202 0.000 1.078 290 N CA -0.456 52.622 53.050 0.046 0.000 0.942 290 N CB -0.118 38.364 38.487 -0.007 0.000 1.140 290 N HN 0.709 nan 8.380 nan 0.000 0.501 291 F N 1.539 121.431 119.950 -0.096 0.000 2.113 291 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 291 F C 1.991 177.797 175.800 0.010 0.000 1.103 291 F CA 0.400 58.371 58.000 -0.048 0.000 1.248 291 F CB 0.344 39.312 39.000 -0.054 0.000 0.999 291 F HN 0.431 nan 8.300 nan 0.000 0.475 292 E N 0.901 121.228 120.200 0.210 0.000 2.058 292 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 292 E C 1.903 178.565 176.600 0.105 0.000 0.997 292 E CA 1.269 57.746 56.400 0.129 0.000 0.801 292 E CB -0.495 29.256 29.700 0.085 0.000 0.746 292 E HN 0.380 nan 8.360 nan 0.000 0.450 293 K N 0.604 121.054 120.400 0.084 0.000 2.147 293 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 293 K C 1.991 178.659 176.600 0.112 0.000 1.049 293 K CA 1.142 57.472 56.287 0.071 0.000 0.936 293 K CB -0.082 32.428 32.500 0.016 0.000 0.722 293 K HN -0.027 nan 8.250 nan 0.000 0.446 294 N N 1.196 119.970 118.700 0.122 0.000 2.135 294 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 294 N C 1.690 177.317 175.510 0.195 0.000 1.027 294 N CA 1.339 54.502 53.050 0.190 0.000 0.849 294 N CB 0.021 38.663 38.487 0.258 0.000 1.002 294 N HN 0.041 nan 8.380 nan 0.000 0.425 295 R N 0.021 120.599 120.500 0.129 0.000 2.073 295 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 295 R C 1.442 177.809 176.300 0.111 0.000 1.134 295 R CA 1.607 57.762 56.100 0.091 0.000 0.952 295 R CB -0.217 30.123 30.300 0.066 0.000 0.850 295 R HN 0.262 nan 8.270 nan 0.000 0.433 296 N N -0.202 118.569 118.700 0.117 0.000 2.120 296 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 296 N C 1.399 176.969 175.510 0.100 0.000 1.024 296 N CA 1.304 54.415 53.050 0.102 0.000 0.852 296 N CB -0.559 37.983 38.487 0.092 0.000 1.003 296 N HN 0.321 nan 8.380 nan 0.000 0.424 297 Y N 1.516 121.866 120.300 0.084 0.000 2.145 297 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 297 Y C 2.119 178.102 175.900 0.138 0.000 1.145 297 Y CA 1.321 59.481 58.100 0.100 0.000 1.148 297 Y CB -0.431 38.084 38.460 0.093 0.000 0.981 297 Y HN -0.032 nan 8.280 nan 0.000 0.507 298 I N -0.062 120.554 120.570 0.076 0.000 2.163 298 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 298 I C 2.332 178.521 176.117 0.121 0.000 1.085 298 I CA 1.642 62.970 61.300 0.047 0.000 1.347 298 I CB -0.586 37.432 38.000 0.029 0.000 1.044 298 I HN 0.262 nan 8.210 nan 0.000 0.408 299 L N 0.515 121.829 121.223 0.151 0.000 2.191 299 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 299 L C 2.687 179.597 176.870 0.065 0.000 1.103 299 L CA 1.443 56.412 54.840 0.216 0.000 0.769 299 L CB -0.662 41.502 42.059 0.176 0.000 0.908 299 L HN 0.395 nan 8.230 nan 0.000 0.438 300 S N -1.462 114.206 115.700 -0.054 0.000 2.507 300 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 300 S C 1.698 176.228 174.600 -0.117 0.000 0.988 300 S CA 1.111 59.250 58.200 -0.102 0.000 0.944 300 S CB -0.619 62.490 63.200 -0.152 0.000 0.762 300 S HN 0.564 nan 8.310 nan 0.000 0.526 301 T N -1.898 112.595 114.554 -0.101 0.000 3.105 301 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 301 T C 0.319 175.008 174.700 -0.019 0.000 1.047 301 T CA -0.519 61.563 62.100 -0.030 0.000 0.944 301 T CB -0.234 68.637 68.868 0.005 0.000 1.016 301 T HN 0.463 nan 8.240 nan 0.000 0.544 302 Q N 1.745 121.481 119.800 -0.107 0.000 2.313 302 Q HA 0.098 4.438 4.340 -0.000 0.000 0.266 302 Q C -0.745 175.078 176.000 -0.294 0.000 0.989 302 Q CA -0.272 55.260 55.803 -0.452 0.000 0.890 302 Q CB 0.552 29.055 28.738 -0.393 0.000 1.200 302 Q HN 0.308 nan 8.270 nan 0.000 0.396 303 D N 3.933 124.129 120.400 -0.339 0.000 2.411 303 D HA 0.081 4.721 4.640 -0.000 0.000 0.225 303 D C 0.317 176.477 176.300 -0.233 0.000 1.156 303 D CA -0.058 53.818 54.000 -0.208 0.000 0.874 303 D CB 0.584 41.286 40.800 -0.163 0.000 1.034 303 D HN 0.605 nan 8.370 nan 0.000 0.502 304 R N 2.494 122.883 120.500 -0.186 0.000 2.285 304 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 304 R C 1.589 177.790 176.300 -0.165 0.000 1.068 304 R CA 0.206 56.192 56.100 -0.191 0.000 1.004 304 R CB 0.394 30.613 30.300 -0.136 0.000 0.873 304 R HN 0.453 nan 8.270 nan 0.000 0.467 305 L N 0.329 121.476 121.223 -0.126 0.000 2.185 305 L HA 0.001 4.341 4.340 -0.000 0.000 0.198 305 L C 2.050 178.863 176.870 -0.095 0.000 1.079 305 L CA 1.444 56.226 54.840 -0.097 0.000 0.780 305 L CB -0.413 41.608 42.059 -0.063 0.000 0.955 305 L HN 0.087 nan 8.230 nan 0.000 0.462 306 V N -1.255 118.615 119.914 -0.074 0.000 3.590 306 V HA 0.452 4.572 4.120 -0.000 0.000 0.265 306 V C 0.871 176.977 176.094 0.020 0.000 1.239 306 V CA 0.632 62.922 62.300 -0.017 0.000 1.117 306 V CB -0.273 31.571 31.823 0.034 0.000 0.818 306 V HN 0.629 nan 8.190 nan 0.000 0.451 307 G N -0.658 108.055 108.800 -0.145 0.000 2.710 307 G HA2 0.394 4.353 3.960 -0.000 0.000 0.668 307 G HA3 0.394 4.353 3.960 -0.000 0.000 0.668 307 G C 0.579 175.173 174.900 -0.511 0.000 1.320 307 G CA -0.284 44.642 45.100 -0.289 0.000 0.860 307 G HN 2.450 nan 8.290 nan 0.000 0.538 308 G N -2.122 106.313 108.800 -0.608 0.000 2.828 308 G HA2 0.365 4.324 3.960 -0.000 0.000 0.463 308 G HA3 0.365 4.324 3.960 -0.000 0.000 0.463 308 G C -0.412 174.004 174.900 -0.807 0.000 1.394 308 G CA 0.321 44.690 45.100 -1.218 0.000 0.862 308 G HN 1.822 nan 8.290 nan 0.000 0.540 309 F N -0.031 119.633 119.950 -0.476 0.000 2.593 309 F HA 0.841 5.367 4.527 -0.000 0.000 0.320 309 F C 0.827 176.548 175.800 -0.131 0.000 1.060 309 F CA 0.044 57.910 58.000 -0.223 0.000 0.940 309 F CB 2.113 41.012 39.000 -0.167 0.000 1.268 309 F HN 1.015 nan 8.300 nan 0.000 0.475 310 A N 1.049 123.919 122.820 0.085 0.000 2.344 310 A HA 0.544 4.864 4.320 -0.000 0.000 0.307 310 A C 0.747 178.220 177.584 -0.185 0.000 1.151 310 A CA -0.635 51.364 52.037 -0.062 0.000 0.842 310 A CB 1.358 20.339 19.000 -0.032 0.000 1.350 310 A HN 0.880 nan 8.150 nan 0.000 0.459 311 K N -0.893 119.138 120.400 -0.615 0.000 2.155 311 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 311 K C -0.449 176.091 176.600 -0.101 0.000 1.052 311 K CA 0.685 56.601 56.287 -0.617 0.000 0.948 311 K CB 0.022 31.863 32.500 -1.099 0.000 0.728 311 K HN 0.575 nan 8.250 nan 0.000 0.448 312 W N 1.582 122.909 121.300 0.045 0.000 2.882 312 W HA 0.404 5.064 4.660 -0.000 0.000 0.345 312 W C -2.641 173.892 176.519 0.022 0.000 1.125 312 W CA -3.160 54.256 57.345 0.118 0.000 1.167 312 W CB 0.234 29.759 29.460 0.109 0.000 1.431 312 W HN -0.206 nan 8.180 nan 0.000 0.543 313 P HA -0.008 nan 4.420 nan 0.000 0.272 313 P C -0.146 177.219 177.300 0.108 0.000 1.223 313 P CA 0.514 63.667 63.100 0.088 0.000 0.784 313 P CB 0.734 32.452 31.700 0.029 0.000 0.923 314 D N -2.007 118.430 120.400 0.062 0.000 2.723 314 D HA -0.142 4.498 4.640 -0.000 0.000 0.236 314 D C -0.102 176.242 176.300 0.073 0.000 1.138 314 D CA 1.194 55.230 54.000 0.058 0.000 0.676 314 D CB -1.767 39.060 40.800 0.045 0.000 1.069 314 D HN 0.388 nan 8.370 nan 0.000 0.430 315 S N -1.509 114.243 115.700 0.087 0.000 2.599 315 S HA 0.416 4.885 4.470 -0.000 0.000 0.287 315 S C -0.582 174.080 174.600 0.103 0.000 1.105 315 S CA -0.661 57.576 58.200 0.062 0.000 0.899 315 S CB 1.315 64.591 63.200 0.127 0.000 1.100 315 S HN 0.228 nan 8.310 nan 0.000 0.482 316 H N 2.733 121.826 119.070 0.038 0.000 2.803 316 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 316 H C -1.887 173.461 175.328 0.033 0.000 1.057 316 H CA -1.438 54.637 56.048 0.045 0.000 1.458 316 H CB 0.641 30.449 29.762 0.076 0.000 1.470 316 H HN 0.446 nan 8.280 nan 0.000 0.560 317 P HA 0.061 nan 4.420 nan 0.000 0.276 317 P C -1.034 176.402 177.300 0.226 0.000 1.244 317 P CA -0.379 62.768 63.100 0.079 0.000 0.801 317 P CB 1.478 33.118 31.700 -0.100 0.000 1.006 318 D N -1.224 119.320 120.400 0.240 0.000 2.596 318 D HA 0.453 5.093 4.640 -0.000 0.000 0.262 318 D C 0.849 177.374 176.300 0.374 0.000 1.210 318 D CA -0.971 53.259 54.000 0.383 0.000 0.873 318 D CB 0.347 41.353 40.800 0.343 0.000 1.408 318 D HN 0.177 nan 8.370 nan 0.000 0.441 319 A N 0.229 123.297 122.820 0.413 0.000 1.908 319 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 319 A C 2.009 179.578 177.584 -0.025 0.000 1.181 319 A CA 1.622 53.898 52.037 0.399 0.000 0.627 319 A CB -1.021 18.227 19.000 0.415 0.000 0.818 319 A HN 0.639 nan 8.150 nan 0.000 0.445 320 L N -1.393 119.663 121.223 -0.278 0.000 1.994 320 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 320 L C 2.477 179.052 176.870 -0.491 0.000 1.071 320 L CA 2.304 56.624 54.840 -0.867 0.000 0.745 320 L CB -0.384 41.426 42.059 -0.416 0.000 0.892 320 L HN 0.557 nan 8.230 nan 0.000 0.431 321 H N -0.745 118.272 119.070 -0.089 0.000 2.462 321 H HA 0.041 4.597 4.556 -0.000 0.000 0.292 321 H C 2.143 177.428 175.328 -0.071 0.000 1.049 321 H CA 0.990 57.017 56.048 -0.035 0.000 1.334 321 H CB -0.110 29.658 29.762 0.010 0.000 1.404 321 H HN 0.516 nan 8.280 nan 0.000 0.544 322 A N 0.334 123.177 122.820 0.039 0.000 1.873 322 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 322 A C 2.072 179.693 177.584 0.062 0.000 1.186 322 A CA 1.538 53.598 52.037 0.038 0.000 0.616 322 A CB -0.902 17.948 19.000 -0.251 0.000 0.823 322 A HN 0.526 nan 8.150 nan 0.000 0.442 323 Y N -0.590 119.638 120.300 -0.119 0.000 2.163 323 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 323 Y C 1.917 177.445 175.900 -0.621 0.000 1.136 323 Y CA 1.705 59.579 58.100 -0.376 0.000 1.147 323 Y CB -0.528 37.510 38.460 -0.703 0.000 0.987 323 Y HN 0.280 nan 8.280 nan 0.000 0.509 324 F N -0.351 119.231 119.950 -0.613 0.000 2.325 324 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 324 F C 2.541 177.965 175.800 -0.627 0.000 1.090 324 F CA 0.775 58.306 58.000 -0.782 0.000 1.392 324 F CB -0.651 37.916 39.000 -0.722 0.000 1.053 324 F HN 0.144 nan 8.300 nan 0.000 0.521 325 G N 0.429 108.963 108.800 -0.444 0.000 2.402 325 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 325 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 325 G C 1.696 176.120 174.900 -0.794 0.000 1.162 325 G CA 0.680 45.364 45.100 -0.693 0.000 0.777 325 G HN 0.319 nan 8.290 nan 0.000 0.539 326 I N 0.361 120.499 120.570 -0.720 0.000 2.252 326 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 326 I C 2.713 178.539 176.117 -0.486 0.000 1.102 326 I CA 0.640 61.639 61.300 -0.502 0.000 1.385 326 I CB -0.167 37.699 38.000 -0.223 0.000 1.064 326 I HN 0.194 nan 8.210 nan 0.000 0.414 327 C N 0.674 119.602 119.300 -0.621 0.000 2.435 327 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 327 C C 2.910 177.732 174.990 -0.281 0.000 1.321 327 C CA 0.891 59.595 59.018 -0.524 0.000 1.752 327 C CB -1.724 25.489 27.740 -0.877 0.000 1.959 327 C HN 0.665 nan 8.230 nan 0.000 0.500 328 G N 0.353 108.984 108.800 -0.281 0.000 2.418 328 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 328 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 328 G C 1.410 176.165 174.900 -0.242 0.000 1.158 328 G CA 0.594 45.562 45.100 -0.220 0.000 0.771 328 G HN 0.346 nan 8.290 nan 0.000 0.545 329 L N 1.230 122.274 121.223 -0.298 0.000 2.046 329 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 329 L C 3.078 179.787 176.870 -0.268 0.000 1.077 329 L CA 1.862 56.526 54.840 -0.293 0.000 0.747 329 L CB -1.038 40.773 42.059 -0.413 0.000 0.896 329 L HN 0.338 nan 8.230 nan 0.000 0.432 330 S N -0.744 114.793 115.700 -0.270 0.000 2.370 330 S HA -0.185 4.284 4.470 -0.000 0.000 0.226 330 S C 2.040 176.537 174.600 -0.171 0.000 1.033 330 S CA 0.930 59.006 58.200 -0.206 0.000 1.011 330 S CB -0.202 62.881 63.200 -0.196 0.000 0.852 330 S HN 0.251 nan 8.310 nan 0.000 0.457 331 L N 1.023 122.111 121.223 -0.225 0.000 2.189 331 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 331 L C 2.104 178.897 176.870 -0.129 0.000 1.097 331 L CA 1.723 56.388 54.840 -0.291 0.000 0.764 331 L CB -0.849 40.805 42.059 -0.675 0.000 0.900 331 L HN 0.492 nan 8.230 nan 0.000 0.436 332 M N -1.491 118.007 119.600 -0.171 0.000 2.419 332 M HA 0.100 4.580 4.480 -0.000 0.000 0.252 332 M C -0.180 176.099 176.300 -0.034 0.000 1.143 332 M CA 0.034 55.200 55.300 -0.223 0.000 0.985 332 M CB 0.220 32.501 32.600 -0.531 0.000 1.489 332 M HN 0.078 nan 8.290 nan 0.000 0.484 333 E N 1.262 121.433 120.200 -0.047 0.000 2.257 333 E HA -0.187 4.162 4.350 -0.000 0.000 0.217 333 E C -0.119 176.454 176.600 -0.045 0.000 1.248 333 E CA 0.176 56.560 56.400 -0.026 0.000 0.691 333 E CB -1.185 28.535 29.700 0.033 0.000 1.185 333 E HN 0.421 nan 8.360 nan 0.000 0.377 334 E N 0.986 121.116 120.200 -0.116 0.000 2.452 334 E HA 0.042 4.392 4.350 -0.000 0.000 0.261 334 E C -0.275 176.263 176.600 -0.104 0.000 0.987 334 E CA 0.256 56.562 56.400 -0.157 0.000 0.926 334 E CB 0.816 30.308 29.700 -0.346 0.000 0.934 334 E HN 0.180 nan 8.360 nan 0.000 0.452 335 S N 3.473 119.145 115.700 -0.047 0.000 2.466 335 S HA 0.380 4.850 4.470 -0.000 0.000 0.286 335 S C 0.865 175.483 174.600 0.029 0.000 1.221 335 S CA 0.785 58.989 58.200 0.005 0.000 1.091 335 S CB -0.722 62.500 63.200 0.037 0.000 0.956 335 S HN 0.908 nan 8.310 nan 0.000 0.501 336 G N 4.210 113.031 108.800 0.034 0.000 2.192 336 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.193 336 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.193 336 G C -0.053 174.893 174.900 0.077 0.000 0.999 336 G CA -0.117 45.038 45.100 0.092 0.000 0.659 336 G HN 0.695 nan 8.290 nan 0.000 0.503 337 I N 1.325 121.883 120.570 -0.020 0.000 2.436 337 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 337 I C 1.002 177.093 176.117 -0.044 0.000 1.010 337 I CA -1.155 60.118 61.300 -0.044 0.000 1.098 337 I CB 1.675 39.568 38.000 -0.177 0.000 1.266 337 I HN 0.086 nan 8.210 nan 0.000 0.434 338 C N 4.098 123.384 119.300 -0.023 0.000 2.745 338 C HA 0.034 4.494 4.460 -0.000 0.000 0.387 338 C C 0.952 175.919 174.990 -0.038 0.000 1.312 338 C CA -0.268 58.739 59.018 -0.018 0.000 2.204 338 C CB -0.196 27.540 27.740 -0.007 0.000 2.686 338 C HN 0.682 nan 8.230 nan 0.000 0.705 339 K N 0.987 121.376 120.400 -0.018 0.000 2.297 339 K HA 0.420 4.740 4.320 -0.000 0.000 0.286 339 K C -0.393 176.207 176.600 0.000 0.000 1.053 339 K CA -0.228 56.046 56.287 -0.021 0.000 0.940 339 K CB 0.769 33.267 32.500 -0.004 0.000 1.019 339 K HN 0.554 nan 8.250 nan 0.000 0.475 340 V N 4.959 124.867 119.914 -0.010 0.000 2.732 340 V HA 0.067 4.186 4.120 -0.000 0.000 0.297 340 V C -0.326 175.841 176.094 0.121 0.000 1.060 340 V CA -0.458 61.873 62.300 0.051 0.000 1.038 340 V CB 1.122 32.958 31.823 0.022 0.000 1.003 340 V HN 0.818 nan 8.190 nan 0.000 0.481 341 H N 8.697 127.831 119.070 0.108 0.000 2.864 341 H HA 0.338 4.894 4.556 -0.000 0.000 0.281 341 H C -1.789 173.663 175.328 0.207 0.000 1.093 341 H CA -1.904 54.219 56.048 0.125 0.000 1.453 341 H CB 1.699 31.532 29.762 0.120 0.000 1.462 341 H HN 0.545 nan 8.280 nan 0.000 0.480 342 P HA -0.165 nan 4.420 nan 0.000 0.217 342 P C 0.863 178.433 177.300 0.450 0.000 1.148 342 P CA 1.686 64.922 63.100 0.227 0.000 0.828 342 P CB 0.341 32.034 31.700 -0.012 0.000 0.783 343 A N -1.139 121.981 122.820 0.501 0.000 1.973 343 A HA 0.083 4.403 4.320 -0.000 0.000 0.210 343 A C 2.066 179.958 177.584 0.512 0.000 1.200 343 A CA 0.369 52.677 52.037 0.451 0.000 0.707 343 A CB -1.128 18.044 19.000 0.287 0.000 0.862 343 A HN 0.132 nan 8.150 nan 0.000 0.461 344 L N -0.559 120.917 121.223 0.422 0.000 2.341 344 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 344 L C 0.558 177.671 176.870 0.405 0.000 1.115 344 L CA 1.329 56.240 54.840 0.118 0.000 0.820 344 L CB -0.658 41.149 42.059 -0.420 0.000 0.944 344 L HN 0.565 nan 8.230 nan 0.000 0.452 345 N N -0.483 118.551 118.700 0.556 0.000 2.771 345 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 345 N C -0.890 174.898 175.510 0.464 0.000 1.069 345 N CA 0.906 54.299 53.050 0.571 0.000 0.688 345 N CB -1.254 37.687 38.487 0.758 0.000 0.928 345 N HN 0.282 nan 8.380 nan 0.000 0.551 346 V N -3.118 116.987 119.914 0.318 0.000 3.232 346 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 346 V C 0.458 176.647 176.094 0.157 0.000 1.311 346 V CA -0.496 61.931 62.300 0.211 0.000 1.061 346 V CB 1.441 33.356 31.823 0.154 0.000 1.085 346 V HN 0.520 nan 8.190 nan 0.000 0.447 347 S N 0.059 115.810 115.700 0.085 0.000 2.572 347 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 347 S C 1.420 176.080 174.600 0.099 0.000 1.341 347 S CA 0.390 58.629 58.200 0.066 0.000 1.043 347 S CB 0.866 64.080 63.200 0.022 0.000 0.887 347 S HN 1.876 nan 8.310 nan 0.000 0.516 348 T N 0.129 114.749 114.554 0.110 0.000 2.759 348 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 348 T C 1.802 176.554 174.700 0.087 0.000 1.042 348 T CA 1.194 63.375 62.100 0.135 0.000 1.140 348 T CB -0.527 68.401 68.868 0.100 0.000 0.864 348 T HN 0.736 nan 8.240 nan 0.000 0.455 349 R N 1.241 121.772 120.500 0.053 0.000 2.096 349 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 349 R C 2.221 178.534 176.300 0.021 0.000 1.139 349 R CA 2.161 58.279 56.100 0.031 0.000 0.952 349 R CB -1.169 29.142 30.300 0.019 0.000 0.854 349 R HN 0.446 nan 8.270 nan 0.000 0.436 350 T N 0.565 115.133 114.554 0.022 0.000 2.867 350 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 350 T C 1.841 176.538 174.700 -0.005 0.000 1.057 350 T CA 1.546 63.647 62.100 0.003 0.000 1.136 350 T CB -0.174 68.697 68.868 0.006 0.000 0.874 350 T HN 0.569 nan 8.240 nan 0.000 0.466 351 S N 1.484 117.202 115.700 0.030 0.000 2.423 351 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 351 S C 1.809 176.417 174.600 0.013 0.000 1.014 351 S CA 0.808 59.020 58.200 0.019 0.000 0.965 351 S CB -0.287 62.953 63.200 0.066 0.000 0.785 351 S HN 0.551 nan 8.310 nan 0.000 0.495 352 E N 0.970 121.184 120.200 0.024 0.000 2.072 352 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 352 E C 2.376 178.949 176.600 -0.044 0.000 0.982 352 E CA 0.417 56.822 56.400 0.008 0.000 0.803 352 E CB -0.143 29.570 29.700 0.023 0.000 0.755 352 E HN 0.280 nan 8.360 nan 0.000 0.453 353 R N 1.139 121.609 120.500 -0.050 0.000 2.105 353 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 353 R C 2.273 178.480 176.300 -0.155 0.000 1.135 353 R CA 0.924 56.978 56.100 -0.077 0.000 0.967 353 R CB -0.429 29.837 30.300 -0.056 0.000 0.861 353 R HN 0.207 nan 8.270 nan 0.000 0.442 354 L N 1.247 122.357 121.223 -0.188 0.000 2.109 354 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 354 L C 2.637 179.202 176.870 -0.509 0.000 1.086 354 L CA 1.748 56.364 54.840 -0.374 0.000 0.760 354 L CB -0.592 41.279 42.059 -0.313 0.000 0.910 354 L HN 0.079 nan 8.230 nan 0.000 0.437 355 R N -0.490 119.855 120.500 -0.257 0.000 2.083 355 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 355 R C 1.844 178.056 176.300 -0.147 0.000 1.137 355 R CA 1.995 58.005 56.100 -0.151 0.000 0.951 355 R CB -0.406 29.879 30.300 -0.026 0.000 0.851 355 R HN 0.427 nan 8.270 nan 0.000 0.434 356 D N 0.987 121.304 120.400 -0.138 0.000 2.084 356 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 356 D C 1.985 178.175 176.300 -0.184 0.000 0.990 356 D CA 1.156 55.089 54.000 -0.112 0.000 0.826 356 D CB -0.460 40.292 40.800 -0.081 0.000 0.971 356 D HN 0.263 nan 8.370 nan 0.000 0.453 357 L N 0.282 121.334 121.223 -0.286 0.000 2.129 357 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 357 L C 2.234 178.642 176.870 -0.770 0.000 1.087 357 L CA 1.593 56.168 54.840 -0.441 0.000 0.757 357 L CB -0.141 41.642 42.059 -0.459 0.000 0.896 357 L HN 0.194 nan 8.230 nan 0.000 0.434 358 H N -1.724 116.936 119.070 -0.684 0.000 2.372 358 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 358 H C 2.494 177.652 175.328 -0.285 0.000 1.065 358 H CA 1.003 56.653 56.048 -0.664 0.000 1.364 358 H CB 0.131 29.648 29.762 -0.409 0.000 1.406 358 H HN 0.511 nan 8.280 nan 0.000 0.521 359 Q N 1.034 120.805 119.800 -0.048 0.000 2.061 359 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 359 Q C 2.468 178.488 176.000 0.034 0.000 0.984 359 Q CA 2.036 57.841 55.803 0.004 0.000 0.846 359 Q CB -1.223 27.513 28.738 -0.004 0.000 0.902 359 Q HN 0.646 nan 8.270 nan 0.000 0.421 360 S N -0.924 114.777 115.700 0.002 0.000 2.387 360 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 360 S C 1.809 176.548 174.600 0.230 0.000 1.035 360 S CA 1.502 59.752 58.200 0.082 0.000 1.014 360 S CB -0.694 62.544 63.200 0.063 0.000 0.836 360 S HN 0.780 nan 8.310 nan 0.000 0.466 361 W N 2.521 123.847 121.300 0.042 0.000 2.363 361 W HA 0.228 4.888 4.660 -0.000 0.000 0.296 361 W C 1.856 178.382 176.519 0.012 0.000 1.212 361 W CA 0.441 57.802 57.345 0.028 0.000 1.260 361 W CB -1.171 28.308 29.460 0.033 0.000 1.131 361 W HN 0.512 nan 8.180 nan 0.000 0.530 362 K N 1.879 122.421 120.400 0.237 0.000 2.095 362 K HA 0.400 4.720 4.320 -0.000 0.000 0.258 362 K C 0.241 176.898 176.600 0.096 0.000 1.120 362 K CA 0.858 57.224 56.287 0.131 0.000 1.026 362 K CB -1.263 31.290 32.500 0.089 0.000 1.256 362 K HN 0.246 nan 8.250 nan 0.000 0.360 363 T N 0.000 114.605 114.554 0.084 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.136 62.100 0.060 0.000 1.349 363 T CB 0.000 68.908 68.868 0.067 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658