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 3lu2_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXRVIDTHCD ALYKLQAGKG KYTFQDAEEL DVNFERLIEA KXLLQGFAIF DATA SEQUENCE LDEDIPVEHK WKKAVEQVNI FKQHVLHKGG IIHHVKKWCD LENLPEDKIG DATA SEQUENCE AXLTLEGIEP IGRDLDKLTQ LLDGGVLSVG LTWNNANLAA DGIXEERGAG DATA SEQUENCE LTRFGKDIIH LLNERKVFTD VSHLSVKAFW ETLEQAEFVI ASHSSAKAIC DATA SEQUENCE AHPRNLDDEQ IKAXIEHDAX IHVIFHPLFT TNDGVADIED VIRHIDHICE DATA SEQUENCE LGGXKNIGFG SDFDGIPDHV KGLEHAGKYQ NFLETLGKHY TKEEVEGFAS DATA SEQUENCE RNFLNHLPK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.607 177.584 0.038 0.000 1.274 0 A CA 0.000 52.057 52.037 0.033 0.000 0.836 0 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 V N 3.024 122.940 119.914 0.003 0.000 2.540 3 V HA 0.565 4.683 4.120 -0.002 0.000 0.302 3 V C 0.100 176.174 176.094 -0.033 0.000 1.035 3 V CA -0.727 61.551 62.300 -0.037 0.000 0.873 3 V CB 2.153 33.805 31.823 -0.285 0.000 0.992 3 V HN 0.529 nan 8.190 nan 0.000 0.428 4 I N 4.156 124.728 120.570 0.003 0.000 2.339 4 I HA 0.416 4.584 4.170 -0.002 0.000 0.290 4 I C -0.495 175.618 176.117 -0.006 0.000 0.994 4 I CA -0.056 61.209 61.300 -0.059 0.000 1.191 4 I CB 1.345 39.248 38.000 -0.162 0.000 1.343 4 I HN 0.616 nan 8.210 nan 0.000 0.458 5 D N 4.571 124.952 120.400 -0.031 0.000 2.502 5 D HA 0.188 4.826 4.640 -0.002 0.000 0.249 5 D C 0.689 176.929 176.300 -0.100 0.000 1.092 5 D CA -0.309 53.713 54.000 0.037 0.000 0.839 5 D CB 2.153 43.037 40.800 0.139 0.000 1.264 5 D HN 0.624 nan 8.370 nan 0.000 0.511 6 T N 0.441 114.906 114.554 -0.147 0.000 3.100 6 T HA 0.063 4.412 4.350 -0.002 0.000 0.253 6 T C 0.538 175.176 174.700 -0.103 0.000 1.118 6 T CA 0.408 62.367 62.100 -0.236 0.000 1.058 6 T CB 0.015 68.580 68.868 -0.505 0.000 0.953 6 T HN 0.475 nan 8.240 nan 0.000 0.515 7 H N 0.248 119.182 119.070 -0.227 0.000 3.224 7 H HA 0.510 5.065 4.556 -0.002 0.000 0.331 7 H C -1.004 174.160 175.328 -0.272 0.000 1.002 7 H CA -1.304 54.577 56.048 -0.278 0.000 1.473 7 H CB 1.020 30.533 29.762 -0.415 0.000 1.830 7 H HN 0.502 nan 8.280 nan 0.000 0.485 8 C N 2.405 121.426 119.300 -0.465 0.000 2.994 8 C HA 0.559 5.018 4.460 -0.002 0.000 0.304 8 C C 0.022 174.827 174.990 -0.307 0.000 1.273 8 C CA -0.748 58.103 59.018 -0.277 0.000 1.537 8 C CB 1.941 29.561 27.740 -0.200 0.000 2.001 8 C HN 0.846 nan 8.230 nan 0.000 0.471 9 D N 0.570 120.911 120.400 -0.098 0.000 2.615 9 D HA 0.373 5.012 4.640 -0.002 0.000 0.236 9 D C 1.614 178.002 176.300 0.147 0.000 1.233 9 D CA 0.608 54.605 54.000 -0.004 0.000 0.829 9 D CB 0.737 41.528 40.800 -0.015 0.000 1.024 9 D HN 0.779 nan 8.370 nan 0.000 0.490 10 A N -0.141 122.773 122.820 0.157 0.000 1.940 10 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 10 A C 2.101 179.826 177.584 0.235 0.000 1.176 10 A CA 0.955 53.144 52.037 0.254 0.000 0.631 10 A CB -0.425 18.823 19.000 0.412 0.000 0.814 10 A HN 0.358 nan 8.150 nan 0.000 0.446 11 L N -2.220 119.149 121.223 0.243 0.000 2.017 11 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 11 L C 2.612 179.557 176.870 0.124 0.000 1.073 11 L CA 2.046 56.970 54.840 0.141 0.000 0.745 11 L CB -0.788 41.342 42.059 0.119 0.000 0.894 11 L HN 0.621 nan 8.230 nan 0.000 0.432 12 Y N 1.044 121.387 120.300 0.072 0.000 2.128 12 Y HA -0.337 4.212 4.550 -0.002 0.000 0.284 12 Y C 2.648 178.596 175.900 0.080 0.000 1.154 12 Y CA 1.911 60.059 58.100 0.080 0.000 1.149 12 Y CB -0.079 38.473 38.460 0.154 0.000 0.976 12 Y HN -0.026 nan 8.280 nan 0.000 0.505 13 K N 0.013 120.553 120.400 0.233 0.000 2.057 13 K HA -0.134 4.184 4.320 -0.002 0.000 0.206 13 K C 2.068 178.739 176.600 0.119 0.000 1.050 13 K CA 1.603 57.983 56.287 0.154 0.000 0.935 13 K CB -0.291 32.319 32.500 0.184 0.000 0.715 13 K HN 0.350 nan 8.250 nan 0.000 0.439 14 L N 0.755 122.041 121.223 0.104 0.000 1.989 14 L HA -0.273 4.066 4.340 -0.002 0.000 0.211 14 L C 2.805 179.655 176.870 -0.032 0.000 1.071 14 L CA 1.517 56.404 54.840 0.078 0.000 0.749 14 L CB -0.451 41.600 42.059 -0.013 0.000 0.890 14 L HN 0.350 nan 8.230 nan 0.000 0.431 15 Q N -0.077 119.662 119.800 -0.102 0.000 2.061 15 Q HA -0.266 4.072 4.340 -0.002 0.000 0.204 15 Q C 2.223 178.117 176.000 -0.176 0.000 0.984 15 Q CA 2.085 57.794 55.803 -0.158 0.000 0.846 15 Q CB -0.139 28.492 28.738 -0.178 0.000 0.902 15 Q HN 0.527 nan 8.270 nan 0.000 0.421 16 A N 0.200 122.877 122.820 -0.238 0.000 1.972 16 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 16 A C 2.212 179.732 177.584 -0.107 0.000 1.169 16 A CA 1.406 53.313 52.037 -0.216 0.000 0.635 16 A CB -1.064 17.746 19.000 -0.316 0.000 0.810 16 A HN 0.613 nan 8.150 nan 0.000 0.446 17 G N -0.918 107.860 108.800 -0.037 0.000 2.470 17 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.220 17 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.220 17 G C 0.662 175.422 174.900 -0.234 0.000 1.121 17 G CA 0.648 45.652 45.100 -0.159 0.000 0.766 17 G HN 0.426 nan 8.290 nan 0.000 0.553 18 K N -0.601 119.710 120.400 -0.148 0.000 3.419 18 K HA -0.227 4.092 4.320 -0.002 0.000 0.272 18 K C 1.410 177.933 176.600 -0.129 0.000 0.973 18 K CA 0.828 57.037 56.287 -0.131 0.000 0.749 18 K CB -1.922 30.505 32.500 -0.121 0.000 1.403 18 K HN 1.206 nan 8.250 nan 0.000 0.456 19 G N 0.435 109.173 108.800 -0.103 0.000 2.245 19 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.264 19 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.264 19 G C 0.743 175.597 174.900 -0.077 0.000 0.985 19 G CA 1.091 46.163 45.100 -0.047 0.000 0.625 19 G HN 0.589 nan 8.290 nan 0.000 0.536 20 K N -0.694 119.570 120.400 -0.227 0.000 2.555 20 K HA 0.230 4.548 4.320 -0.002 0.000 0.193 20 K C -0.131 176.304 176.600 -0.275 0.000 1.032 20 K CA 0.445 56.550 56.287 -0.303 0.000 1.004 20 K CB 0.075 32.306 32.500 -0.448 0.000 0.804 20 K HN 0.357 nan 8.250 nan 0.000 0.496 21 Y N 0.525 120.844 120.300 0.031 0.000 2.361 21 Y HA 0.277 4.825 4.550 -0.002 0.000 0.337 21 Y C -0.314 175.645 175.900 0.099 0.000 0.965 21 Y CA -1.603 56.528 58.100 0.053 0.000 1.091 21 Y CB 2.063 40.554 38.460 0.052 0.000 1.182 21 Y HN -0.140 nan 8.280 nan 0.000 0.450 22 T N 3.505 118.222 114.554 0.271 0.000 2.795 22 T HA 0.198 4.547 4.350 -0.002 0.000 0.282 22 T C 0.754 175.606 174.700 0.253 0.000 0.980 22 T CA -0.358 61.890 62.100 0.246 0.000 1.012 22 T CB 0.221 69.173 68.868 0.140 0.000 0.936 22 T HN 0.525 nan 8.240 nan 0.000 0.457 23 F N 4.119 124.172 119.950 0.171 0.000 2.250 23 F HA -0.055 4.470 4.527 -0.003 0.000 0.301 23 F C 2.217 178.094 175.800 0.129 0.000 1.077 23 F CA 1.939 60.020 58.000 0.136 0.000 1.348 23 F CB -0.227 38.849 39.000 0.126 0.000 1.040 23 F HN 0.759 nan 8.300 nan 0.000 0.509 24 Q N 0.727 120.493 119.800 -0.056 0.000 2.050 24 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 24 Q C 1.216 177.165 176.000 -0.086 0.000 0.980 24 Q CA 2.192 57.934 55.803 -0.101 0.000 0.840 24 Q CB -0.294 28.430 28.738 -0.024 0.000 0.898 24 Q HN 0.575 nan 8.270 nan 0.000 0.424 25 D N -1.718 118.647 120.400 -0.057 0.000 2.615 25 D HA 0.141 4.780 4.640 -0.002 0.000 0.274 25 D C -0.697 175.567 176.300 -0.060 0.000 1.512 25 D CA 0.244 54.204 54.000 -0.067 0.000 0.803 25 D CB -0.401 40.378 40.800 -0.035 0.000 1.182 25 D HN 0.291 nan 8.370 nan 0.000 0.473 26 A N 1.865 124.667 122.820 -0.030 0.000 2.546 26 A HA 0.164 4.483 4.320 -0.002 0.000 0.243 26 A C 1.459 178.980 177.584 -0.105 0.000 1.063 26 A CA 0.120 52.144 52.037 -0.022 0.000 0.757 26 A CB 0.287 19.296 19.000 0.014 0.000 0.991 26 A HN 0.318 nan 8.150 nan 0.000 0.503 27 E N 2.068 122.209 120.200 -0.098 0.000 2.481 27 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 27 E C 0.380 176.881 176.600 -0.165 0.000 1.047 27 E CA 1.051 57.363 56.400 -0.147 0.000 0.867 27 E CB -0.055 29.579 29.700 -0.109 0.000 0.858 27 E HN 0.807 nan 8.360 nan 0.000 0.513 28 E N 0.661 120.746 120.200 -0.191 0.000 2.478 28 E HA 0.197 4.546 4.350 -0.002 0.000 0.194 28 E C 0.100 176.542 176.600 -0.263 0.000 1.045 28 E CA 0.116 56.370 56.400 -0.243 0.000 0.868 28 E CB 0.244 29.717 29.700 -0.379 0.000 0.885 28 E HN 0.194 nan 8.360 nan 0.000 0.505 29 L N 1.732 122.815 121.223 -0.233 0.000 2.262 29 L HA 0.159 4.498 4.340 -0.002 0.000 0.288 29 L C 0.309 177.110 176.870 -0.116 0.000 1.035 29 L CA -0.598 54.165 54.840 -0.128 0.000 0.820 29 L CB 1.264 43.294 42.059 -0.048 0.000 1.204 29 L HN -0.058 nan 8.230 nan 0.000 0.424 30 D N 1.873 122.225 120.400 -0.081 0.000 2.190 30 D HA -0.111 4.527 4.640 -0.002 0.000 0.200 30 D C 0.653 176.842 176.300 -0.185 0.000 0.992 30 D CA 1.334 55.223 54.000 -0.184 0.000 0.854 30 D CB 0.166 40.879 40.800 -0.146 0.000 0.936 30 D HN 0.167 nan 8.370 nan 0.000 0.462 31 V N 2.194 122.107 119.914 -0.002 0.000 2.266 31 V HA 0.215 4.334 4.120 -0.002 0.000 0.271 31 V C -0.219 176.009 176.094 0.224 0.000 1.032 31 V CA -0.810 61.559 62.300 0.115 0.000 0.806 31 V CB 0.816 32.748 31.823 0.182 0.000 1.052 31 V HN 0.163 nan 8.190 nan 0.000 0.449 32 N N 2.271 120.965 118.700 -0.010 0.000 2.531 32 N HA 0.418 5.157 4.740 -0.002 0.000 0.290 32 N C 0.554 175.792 175.510 -0.453 0.000 1.257 32 N CA -0.966 51.897 53.050 -0.312 0.000 0.863 32 N CB 0.844 39.174 38.487 -0.261 0.000 1.320 32 N HN 0.130 nan 8.380 nan 0.000 0.538 33 F N 0.322 119.668 119.950 -1.006 0.000 2.069 33 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 33 F C 1.777 177.436 175.800 -0.236 0.000 1.113 33 F CA 1.776 59.432 58.000 -0.574 0.000 1.214 33 F CB -0.281 38.419 39.000 -0.500 0.000 0.978 33 F HN 0.668 nan 8.300 nan 0.000 0.474 34 E N -0.232 119.788 120.200 -0.299 0.000 2.085 34 E HA -0.247 4.101 4.350 -0.002 0.000 0.194 34 E C 2.282 178.735 176.600 -0.245 0.000 0.994 34 E CA 1.481 57.705 56.400 -0.294 0.000 0.801 34 E CB -0.219 29.385 29.700 -0.161 0.000 0.743 34 E HN 0.447 nan 8.360 nan 0.000 0.453 35 R N 0.268 120.654 120.500 -0.190 0.000 2.189 35 R HA -0.014 4.324 4.340 -0.002 0.000 0.218 35 R C 2.375 178.654 176.300 -0.035 0.000 1.074 35 R CA 0.463 56.505 56.100 -0.097 0.000 0.991 35 R CB -0.074 30.161 30.300 -0.108 0.000 0.883 35 R HN 0.171 nan 8.270 nan 0.000 0.457 36 L N 0.382 121.562 121.223 -0.072 0.000 2.005 36 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 36 L C 2.232 179.058 176.870 -0.074 0.000 1.072 36 L CA 1.024 55.859 54.840 -0.008 0.000 0.744 36 L CB -0.452 41.642 42.059 0.058 0.000 0.895 36 L HN 0.149 nan 8.230 nan 0.000 0.433 37 I N 0.254 120.686 120.570 -0.229 0.000 2.151 37 I HA -0.336 3.833 4.170 -0.002 0.000 0.243 37 I C 2.543 178.606 176.117 -0.091 0.000 1.080 37 I CA 1.803 62.980 61.300 -0.205 0.000 1.339 37 I CB -1.043 36.761 38.000 -0.327 0.000 1.039 37 I HN 0.497 nan 8.210 nan 0.000 0.409 38 E N 1.171 121.327 120.200 -0.073 0.000 2.150 38 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 38 E C 2.201 178.830 176.600 0.048 0.000 0.985 38 E CA 1.100 57.493 56.400 -0.010 0.000 0.814 38 E CB 0.095 29.792 29.700 -0.004 0.000 0.752 38 E HN 0.434 nan 8.360 nan 0.000 0.466 39 A N 1.001 123.866 122.820 0.075 0.000 2.066 39 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 39 A C 0.479 178.103 177.584 0.068 0.000 1.157 39 A CA 0.922 53.043 52.037 0.140 0.000 0.670 39 A CB -0.248 18.876 19.000 0.206 0.000 0.804 39 A HN 0.269 nan 8.150 nan 0.000 0.453 43 L N 1.054 122.318 121.223 0.068 0.000 2.493 43 L HA 0.754 5.093 4.340 -0.002 0.000 0.265 43 L C -1.317 175.584 176.870 0.051 0.000 0.954 43 L CA -0.037 54.856 54.840 0.088 0.000 0.844 43 L CB 1.700 43.802 42.059 0.071 0.000 1.302 43 L HN 0.256 nan 8.230 nan 0.000 0.405 44 Q N 2.661 122.534 119.800 0.120 0.000 2.330 44 Q HA 0.741 5.080 4.340 -0.002 0.000 0.269 44 Q C -0.555 175.457 176.000 0.021 0.000 1.022 44 Q CA -0.214 55.606 55.803 0.028 0.000 0.796 44 Q CB 2.100 30.854 28.738 0.027 0.000 1.271 44 Q HN 0.916 nan 8.270 nan 0.000 0.450 45 G N 3.145 111.876 108.800 -0.114 0.000 2.355 45 G HA2 0.469 4.427 3.960 -0.002 0.000 0.276 45 G HA3 0.469 4.427 3.960 -0.002 0.000 0.276 45 G C -1.141 173.591 174.900 -0.280 0.000 1.198 45 G CA -0.268 44.782 45.100 -0.084 0.000 0.876 45 G HN 0.512 nan 8.290 nan 0.000 0.478 46 F N 1.935 121.805 119.950 -0.133 0.000 2.361 46 F HA 0.525 5.051 4.527 -0.002 0.000 0.364 46 F C 0.812 176.464 175.800 -0.246 0.000 1.117 46 F CA -0.715 57.180 58.000 -0.175 0.000 1.071 46 F CB 1.785 40.709 39.000 -0.128 0.000 1.188 46 F HN 0.616 nan 8.300 nan 0.000 0.464 47 A N 4.822 127.520 122.820 -0.203 0.000 2.388 47 A HA 0.583 4.902 4.320 -0.002 0.000 0.257 47 A C -0.135 177.441 177.584 -0.013 0.000 1.095 47 A CA -0.411 51.525 52.037 -0.169 0.000 0.791 47 A CB 0.092 18.849 19.000 -0.406 0.000 1.029 47 A HN 0.739 nan 8.150 nan 0.000 0.489 48 I N 2.213 122.800 120.570 0.028 0.000 2.312 48 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 48 I C -0.647 175.561 176.117 0.153 0.000 1.031 48 I CA 0.292 61.624 61.300 0.055 0.000 1.293 48 I CB 0.332 38.335 38.000 0.006 0.000 1.403 48 I HN 0.603 nan 8.210 nan 0.000 0.484 49 F N 7.901 127.843 119.950 -0.013 0.000 2.607 49 F HA 0.577 5.102 4.527 -0.002 0.000 0.322 49 F C -1.721 174.088 175.800 0.016 0.000 1.176 49 F CA -0.606 57.359 58.000 -0.058 0.000 0.977 49 F CB 1.136 40.043 39.000 -0.155 0.000 1.242 49 F HN 0.132 nan 8.300 nan 0.000 0.465 50 L N 4.810 125.529 121.223 -0.839 0.000 2.325 50 L HA 0.425 4.763 4.340 -0.002 0.000 0.278 50 L C -0.146 176.128 176.870 -0.992 0.000 1.023 50 L CA -1.164 53.309 54.840 -0.612 0.000 0.811 50 L CB 1.017 42.885 42.059 -0.318 0.000 1.249 50 L HN 0.510 nan 8.230 nan 0.000 0.431 51 D N 1.818 121.972 120.400 -0.409 0.000 2.548 51 D HA -0.100 4.538 4.640 -0.002 0.000 0.231 51 D C 1.142 177.272 176.300 -0.285 0.000 1.142 51 D CA 0.384 54.225 54.000 -0.266 0.000 0.866 51 D CB 0.939 41.743 40.800 0.008 0.000 1.190 51 D HN 0.689 nan 8.370 nan 0.000 0.469 52 E N 1.107 121.190 120.200 -0.195 0.000 2.409 52 E HA -0.199 4.149 4.350 -0.002 0.000 0.198 52 E C 0.535 177.141 176.600 0.010 0.000 1.024 52 E CA 0.749 57.123 56.400 -0.044 0.000 0.861 52 E CB 0.007 29.800 29.700 0.155 0.000 0.788 52 E HN 0.378 nan 8.360 nan 0.000 0.521 53 D N 0.673 121.078 120.400 0.008 0.000 2.339 53 D HA -0.016 4.622 4.640 -0.002 0.000 0.217 53 D C 0.447 176.760 176.300 0.022 0.000 1.050 53 D CA -0.282 53.736 54.000 0.031 0.000 0.856 53 D CB -0.023 40.805 40.800 0.048 0.000 0.922 53 D HN 0.059 nan 8.370 nan 0.000 0.518 54 I N 2.316 122.882 120.570 -0.006 0.000 2.581 54 I HA 0.140 4.309 4.170 -0.002 0.000 0.285 54 I C -1.990 174.146 176.117 0.033 0.000 1.129 54 I CA -2.412 58.898 61.300 0.016 0.000 1.397 54 I CB -0.229 37.759 38.000 -0.020 0.000 1.399 54 I HN -0.158 nan 8.210 nan 0.000 0.537 55 P HA -0.025 nan 4.420 nan 0.000 0.264 55 P C 1.358 178.644 177.300 -0.024 0.000 1.183 55 P CA 0.046 63.150 63.100 0.007 0.000 0.763 55 P CB 0.724 32.407 31.700 -0.027 0.000 0.807 56 V N 3.016 122.914 119.914 -0.026 0.000 2.511 56 V HA -0.253 3.866 4.120 -0.002 0.000 0.257 56 V C 2.023 178.098 176.094 -0.031 0.000 1.088 56 V CA 2.385 64.678 62.300 -0.013 0.000 1.098 56 V CB -0.836 30.982 31.823 -0.010 0.000 0.674 56 V HN 0.723 nan 8.190 nan 0.000 0.470 57 E N -1.762 118.360 120.200 -0.129 0.000 2.479 57 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 57 E C 1.224 177.727 176.600 -0.162 0.000 1.049 57 E CA 0.630 56.931 56.400 -0.165 0.000 0.870 57 E CB -0.189 29.369 29.700 -0.237 0.000 0.944 57 E HN 0.722 nan 8.360 nan 0.000 0.492 58 H N 0.781 119.877 119.070 0.043 0.000 2.827 58 H HA 0.310 4.865 4.556 -0.002 0.000 0.269 58 H C 1.322 176.670 175.328 0.034 0.000 1.031 58 H CA -0.121 55.947 56.048 0.033 0.000 1.202 58 H CB 0.622 30.386 29.762 0.003 0.000 1.511 58 H HN 0.118 nan 8.280 nan 0.000 0.517 59 K N 0.628 121.114 120.400 0.142 0.000 2.044 59 K HA -0.188 4.130 4.320 -0.002 0.000 0.210 59 K C 1.974 178.656 176.600 0.137 0.000 1.049 59 K CA 1.461 57.810 56.287 0.103 0.000 0.927 59 K CB -0.065 32.489 32.500 0.090 0.000 0.713 59 K HN 0.341 nan 8.250 nan 0.000 0.443 60 W N 3.277 124.591 121.300 0.022 0.000 2.363 60 W HA -0.224 4.434 4.660 -0.002 0.000 0.296 60 W C 1.788 178.319 176.519 0.020 0.000 1.212 60 W CA 1.683 59.041 57.345 0.021 0.000 1.260 60 W CB 0.067 29.541 29.460 0.023 0.000 1.131 60 W HN 0.073 nan 8.180 nan 0.000 0.530 61 K N 0.705 121.075 120.400 -0.051 0.000 2.057 61 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 61 K C 1.778 178.254 176.600 -0.206 0.000 1.050 61 K CA 1.270 57.455 56.287 -0.170 0.000 0.935 61 K CB -0.486 32.010 32.500 -0.008 0.000 0.715 61 K HN -0.151 nan 8.250 nan 0.000 0.439 62 K N 0.869 121.195 120.400 -0.125 0.000 2.148 62 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 62 K C 2.253 178.751 176.600 -0.170 0.000 1.050 62 K CA 1.269 57.478 56.287 -0.130 0.000 0.942 62 K CB -0.430 32.018 32.500 -0.087 0.000 0.724 62 K HN 0.344 nan 8.250 nan 0.000 0.446 63 A N 1.284 123.980 122.820 -0.208 0.000 1.855 63 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 63 A C 2.501 179.896 177.584 -0.314 0.000 1.191 63 A CA 1.626 53.527 52.037 -0.227 0.000 0.613 63 A CB -0.786 18.091 19.000 -0.205 0.000 0.829 63 A HN 0.038 nan 8.150 nan 0.000 0.442 64 V N 0.377 119.980 119.914 -0.518 0.000 2.392 64 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 64 V C 2.520 178.457 176.094 -0.260 0.000 1.059 64 V CA 2.403 64.419 62.300 -0.474 0.000 1.051 64 V CB -0.828 30.623 31.823 -0.621 0.000 0.658 64 V HN 0.800 nan 8.190 nan 0.000 0.455 65 E N -0.029 120.036 120.200 -0.226 0.000 2.058 65 E HA -0.292 4.057 4.350 -0.002 0.000 0.194 65 E C 2.295 178.819 176.600 -0.126 0.000 0.997 65 E CA 1.670 57.979 56.400 -0.153 0.000 0.801 65 E CB -0.160 29.454 29.700 -0.143 0.000 0.746 65 E HN 0.671 nan 8.360 nan 0.000 0.450 66 Q N -0.071 119.653 119.800 -0.128 0.000 2.135 66 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 66 Q C 2.355 178.313 176.000 -0.070 0.000 0.981 66 Q CA 1.668 57.416 55.803 -0.091 0.000 0.856 66 Q CB 0.051 28.748 28.738 -0.069 0.000 0.902 66 Q HN 0.258 nan 8.270 nan 0.000 0.425 67 V N 1.735 121.593 119.914 -0.095 0.000 2.295 67 V HA -0.266 3.852 4.120 -0.002 0.000 0.246 67 V C 1.684 177.786 176.094 0.013 0.000 1.049 67 V CA 1.854 64.120 62.300 -0.057 0.000 1.024 67 V CB -0.561 31.206 31.823 -0.093 0.000 0.648 67 V HN 0.399 nan 8.190 nan 0.000 0.447 68 N N 0.001 118.682 118.700 -0.031 0.000 2.309 68 N HA -0.023 4.716 4.740 -0.002 0.000 0.182 68 N C 1.734 177.241 175.510 -0.005 0.000 1.018 68 N CA 1.183 54.226 53.050 -0.012 0.000 0.876 68 N CB -0.295 38.173 38.487 -0.033 0.000 0.972 68 N HN 0.444 nan 8.380 nan 0.000 0.434 69 I N -0.004 120.543 120.570 -0.038 0.000 2.226 69 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 69 I C 2.017 178.092 176.117 -0.070 0.000 1.100 69 I CA 0.871 62.121 61.300 -0.082 0.000 1.374 69 I CB -0.205 37.695 38.000 -0.167 0.000 1.057 69 I HN -0.015 nan 8.210 nan 0.000 0.413 70 F N 2.076 121.884 119.950 -0.236 0.000 2.102 70 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 70 F C 2.434 178.053 175.800 -0.301 0.000 1.105 70 F CA 1.721 59.503 58.000 -0.363 0.000 1.239 70 F CB -0.170 38.606 39.000 -0.373 0.000 0.991 70 F HN -0.141 nan 8.300 nan 0.000 0.474 71 K N -0.528 119.822 120.400 -0.082 0.000 2.217 71 K HA -0.140 4.178 4.320 -0.002 0.000 0.202 71 K C 2.022 178.552 176.600 -0.117 0.000 1.051 71 K CA 0.909 57.130 56.287 -0.109 0.000 0.952 71 K CB -0.229 32.297 32.500 0.042 0.000 0.736 71 K HN 0.393 nan 8.250 nan 0.000 0.453 72 Q N -0.267 119.494 119.800 -0.066 0.000 2.324 72 Q HA -0.029 4.309 4.340 -0.002 0.000 0.207 72 Q C 1.271 177.220 176.000 -0.085 0.000 0.928 72 Q CA 1.141 56.927 55.803 -0.028 0.000 0.890 72 Q CB 0.404 29.172 28.738 0.050 0.000 1.001 72 Q HN 0.384 nan 8.270 nan 0.000 0.517 73 H N -0.988 117.959 119.070 -0.204 0.000 2.439 73 H HA 0.110 4.664 4.556 -0.002 0.000 0.299 73 H C 1.969 177.123 175.328 -0.290 0.000 1.033 73 H CA 1.284 57.224 56.048 -0.180 0.000 1.348 73 H CB 0.491 30.173 29.762 -0.133 0.000 1.449 73 H HN -0.043 nan 8.280 nan 0.000 0.544 74 V N 0.294 119.901 119.914 -0.511 0.000 2.426 74 V HA -0.019 4.100 4.120 -0.002 0.000 0.242 74 V C 0.583 176.274 176.094 -0.672 0.000 1.036 74 V CA 0.293 62.054 62.300 -0.898 0.000 1.044 74 V CB -0.244 30.655 31.823 -1.540 0.000 0.688 74 V HN 0.093 nan 8.190 nan 0.000 0.462 75 L N 0.617 121.342 121.223 -0.830 0.000 2.483 75 L HA 0.176 4.514 4.340 -0.002 0.000 0.276 75 L C 1.067 177.643 176.870 -0.491 0.000 1.213 75 L CA 0.890 55.258 54.840 -0.786 0.000 0.843 75 L CB -0.997 40.517 42.059 -0.909 0.000 1.107 75 L HN 0.576 nan 8.230 nan 0.000 0.487 76 H N -1.024 117.924 119.070 -0.203 0.000 3.366 76 H HA -0.205 4.350 4.556 -0.002 0.000 0.233 76 H C 0.417 175.625 175.328 -0.200 0.000 1.102 76 H CA 0.961 56.918 56.048 -0.151 0.000 1.184 76 H CB -1.151 28.526 29.762 -0.142 0.000 1.216 76 H HN 0.330 nan 8.280 nan 0.000 0.317 77 K N 1.586 121.851 120.400 -0.226 0.000 2.453 77 K HA 0.242 4.561 4.320 -0.002 0.000 0.280 77 K C 1.320 177.464 176.600 -0.759 0.000 1.045 77 K CA 0.914 56.888 56.287 -0.522 0.000 1.059 77 K CB -0.085 32.049 32.500 -0.611 0.000 0.901 77 K HN 0.551 nan 8.250 nan 0.000 0.475 78 G N 3.165 111.631 108.800 -0.557 0.000 2.187 78 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.261 78 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.261 78 G C 0.881 175.789 174.900 0.014 0.000 1.000 78 G CA 0.725 45.703 45.100 -0.204 0.000 0.718 78 G HN 1.571 nan 8.290 nan 0.000 0.519 79 G N -1.380 107.413 108.800 -0.010 0.000 2.168 79 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 79 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 79 G C 0.976 175.952 174.900 0.127 0.000 0.997 79 G CA 1.094 46.234 45.100 0.066 0.000 0.708 79 G HN 1.210 nan 8.290 nan 0.000 0.520 80 I N -0.557 120.113 120.570 0.167 0.000 3.812 80 I HA 0.242 4.410 4.170 -0.002 0.000 0.292 80 I C 0.881 177.142 176.117 0.240 0.000 1.206 80 I CA -0.369 61.076 61.300 0.242 0.000 1.370 80 I CB 0.028 38.251 38.000 0.371 0.000 1.328 80 I HN -0.039 nan 8.210 nan 0.000 0.453 81 I N 2.689 123.392 120.570 0.221 0.000 2.581 81 I HA -0.026 4.143 4.170 -0.002 0.000 0.285 81 I C 0.012 176.153 176.117 0.040 0.000 1.129 81 I CA 0.756 62.148 61.300 0.153 0.000 1.397 81 I CB -0.862 37.180 38.000 0.071 0.000 1.399 81 I HN 0.220 nan 8.210 nan 0.000 0.537 82 H N 5.510 124.589 119.070 0.015 0.000 2.466 82 H HA 0.291 4.846 4.556 -0.002 0.000 0.338 82 H C -0.296 175.064 175.328 0.052 0.000 1.091 82 H CA -0.621 55.434 56.048 0.012 0.000 1.207 82 H CB 0.968 30.775 29.762 0.075 0.000 1.466 82 H HN 0.614 nan 8.280 nan 0.000 0.493 83 H N 4.747 123.654 119.070 -0.272 0.000 3.017 83 H HA 0.193 4.748 4.556 -0.002 0.000 0.276 83 H C -0.554 174.862 175.328 0.147 0.000 1.062 83 H CA -0.650 55.372 56.048 -0.043 0.000 1.486 83 H CB 0.422 30.118 29.762 -0.110 0.000 1.507 83 H HN 0.311 nan 8.280 nan 0.000 0.508 84 V N 7.655 127.870 119.914 0.502 0.000 2.356 84 V HA -0.005 4.114 4.120 -0.002 0.000 0.258 84 V C 0.738 176.928 176.094 0.161 0.000 1.065 84 V CA 0.291 62.770 62.300 0.298 0.000 0.935 84 V CB 0.733 32.700 31.823 0.241 0.000 1.061 84 V HN 0.890 nan 8.190 nan 0.000 0.484 85 K N 3.648 123.996 120.400 -0.087 0.000 2.354 85 K HA 0.196 4.515 4.320 -0.002 0.000 0.194 85 K C 0.428 176.860 176.600 -0.280 0.000 1.045 85 K CA 0.270 56.390 56.287 -0.277 0.000 1.026 85 K CB 0.473 32.711 32.500 -0.437 0.000 0.866 85 K HN 0.689 nan 8.250 nan 0.000 0.530 86 K N -1.347 118.905 120.400 -0.247 0.000 2.512 86 K HA 0.194 4.512 4.320 -0.002 0.000 0.263 86 K C -0.386 176.072 176.600 -0.236 0.000 0.966 86 K CA -0.875 55.224 56.287 -0.313 0.000 0.851 86 K CB 0.575 32.983 32.500 -0.153 0.000 1.395 86 K HN -0.131 nan 8.250 nan 0.000 0.440 87 W N 0.530 121.841 121.300 0.018 0.000 2.392 87 W HA -0.183 4.476 4.660 -0.002 0.000 0.279 87 W C 2.141 178.681 176.519 0.035 0.000 1.225 87 W CA 0.589 57.953 57.345 0.031 0.000 1.233 87 W CB -0.391 29.045 29.460 -0.040 0.000 1.122 87 W HN 0.799 nan 8.180 nan 0.000 0.561 88 C N -0.831 118.580 119.300 0.184 0.000 2.435 88 C HA -0.144 4.314 4.460 -0.002 0.000 0.279 88 C C 2.033 177.085 174.990 0.103 0.000 1.321 88 C CA 0.911 60.002 59.018 0.121 0.000 1.752 88 C CB -1.112 26.672 27.740 0.074 0.000 1.959 88 C HN 0.223 nan 8.230 nan 0.000 0.500 89 D N 1.052 121.508 120.400 0.093 0.000 2.221 89 D HA -0.088 4.551 4.640 -0.002 0.000 0.204 89 D C 1.975 178.333 176.300 0.098 0.000 0.982 89 D CA 1.090 55.146 54.000 0.093 0.000 0.857 89 D CB -0.353 40.522 40.800 0.125 0.000 0.934 89 D HN 0.527 nan 8.370 nan 0.000 0.475 90 L N 1.201 122.527 121.223 0.172 0.000 2.095 90 L HA -0.029 4.310 4.340 -0.002 0.000 0.204 90 L C 1.681 178.646 176.870 0.158 0.000 1.080 90 L CA 1.606 56.573 54.840 0.211 0.000 0.759 90 L CB -0.434 41.853 42.059 0.380 0.000 0.914 90 L HN -0.100 nan 8.230 nan 0.000 0.439 91 E N -0.534 119.757 120.200 0.152 0.000 2.478 91 E HA -0.066 4.283 4.350 -0.002 0.000 0.198 91 E C 0.203 176.843 176.600 0.066 0.000 1.046 91 E CA 0.459 56.924 56.400 0.107 0.000 0.870 91 E CB -0.043 29.715 29.700 0.097 0.000 0.818 91 E HN 0.509 nan 8.360 nan 0.000 0.527 92 N N 0.660 119.390 118.700 0.050 0.000 2.365 92 N HA 0.112 4.850 4.740 -0.002 0.000 0.257 92 N C -0.739 174.758 175.510 -0.023 0.000 1.287 92 N CA -0.154 52.908 53.050 0.019 0.000 0.882 92 N CB 0.745 39.245 38.487 0.021 0.000 1.250 92 N HN 0.053 nan 8.380 nan 0.000 0.507 93 L N 1.928 123.138 121.223 -0.021 0.000 2.349 93 L HA 0.429 4.768 4.340 -0.002 0.000 0.275 93 L C -1.903 174.949 176.870 -0.030 0.000 1.115 93 L CA -1.099 53.697 54.840 -0.073 0.000 0.820 93 L CB 0.512 42.552 42.059 -0.031 0.000 1.135 93 L HN -0.013 nan 8.230 nan 0.000 0.445 94 P HA 0.138 nan 4.420 nan 0.000 0.275 94 P C -0.220 177.092 177.300 0.020 0.000 1.270 94 P CA -0.238 62.861 63.100 -0.000 0.000 0.791 94 P CB 0.476 32.180 31.700 0.006 0.000 1.089 95 E N -0.317 119.900 120.200 0.028 0.000 2.400 95 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 95 E C 0.759 177.383 176.600 0.040 0.000 1.012 95 E CA 0.542 56.962 56.400 0.034 0.000 0.875 95 E CB 0.010 29.729 29.700 0.031 0.000 0.859 95 E HN 0.530 nan 8.360 nan 0.000 0.498 96 D N 0.193 120.620 120.400 0.045 0.000 2.346 96 D HA -0.016 4.623 4.640 -0.002 0.000 0.206 96 D C 0.519 176.865 176.300 0.076 0.000 1.001 96 D CA 0.265 54.298 54.000 0.055 0.000 0.871 96 D CB 0.225 41.058 40.800 0.055 0.000 0.943 96 D HN -0.155 nan 8.370 nan 0.000 0.518 97 K N 0.836 121.282 120.400 0.077 0.000 2.098 97 K HA 0.487 4.806 4.320 -0.002 0.000 0.261 97 K C 0.152 176.821 176.600 0.115 0.000 0.987 97 K CA -0.633 55.718 56.287 0.108 0.000 0.916 97 K CB 2.204 34.757 32.500 0.088 0.000 1.039 97 K HN 0.089 nan 8.250 nan 0.000 0.455 98 I N 0.930 121.598 120.570 0.163 0.000 2.406 98 I HA 0.247 4.416 4.170 -0.002 0.000 0.290 98 I C 0.749 176.991 176.117 0.207 0.000 0.999 98 I CA -0.885 60.517 61.300 0.171 0.000 1.124 98 I CB 1.942 40.057 38.000 0.191 0.000 1.289 98 I HN 0.518 nan 8.210 nan 0.000 0.441 99 G N 4.129 113.046 108.800 0.195 0.000 2.415 99 G HA2 0.655 4.613 3.960 -0.002 0.000 0.269 99 G HA3 0.655 4.613 3.960 -0.002 0.000 0.269 99 G C -0.446 174.616 174.900 0.270 0.000 1.209 99 G CA -0.106 45.134 45.100 0.233 0.000 0.835 99 G HN 0.783 nan 8.290 nan 0.000 0.534 103 T N -0.172 114.355 114.554 -0.044 0.000 2.906 103 T HA 0.798 5.146 4.350 -0.002 0.000 0.295 103 T C -1.453 173.284 174.700 0.061 0.000 1.075 103 T CA -0.766 61.364 62.100 0.049 0.000 1.005 103 T CB 2.218 71.143 68.868 0.094 0.000 1.136 103 T HN 0.378 nan 8.240 nan 0.000 0.498 104 L N 1.819 123.112 121.223 0.118 0.000 2.319 104 L HA 0.646 4.984 4.340 -0.002 0.000 0.281 104 L C -0.225 176.758 176.870 0.190 0.000 1.005 104 L CA -0.512 54.407 54.840 0.132 0.000 0.828 104 L CB 1.308 43.441 42.059 0.125 0.000 1.227 104 L HN 0.953 nan 8.230 nan 0.000 0.415 105 E N 4.729 125.063 120.200 0.222 0.000 2.136 105 E HA 0.604 4.952 4.350 -0.002 0.000 0.246 105 E C -0.055 176.720 176.600 0.292 0.000 1.017 105 E CA 0.192 56.773 56.400 0.301 0.000 0.883 105 E CB -0.071 29.840 29.700 0.351 0.000 1.199 105 E HN 0.949 nan 8.360 nan 0.000 0.447 106 G N 3.101 112.050 108.800 0.249 0.000 2.879 106 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.686 106 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.686 106 G C 0.129 175.133 174.900 0.173 0.000 1.115 106 G CA -0.289 44.945 45.100 0.223 0.000 0.770 106 G HN 0.734 nan 8.290 nan 0.000 0.601 107 I N -1.377 119.286 120.570 0.155 0.000 3.810 107 I HA 0.403 4.571 4.170 -0.002 0.000 0.322 107 I C 1.552 177.770 176.117 0.168 0.000 1.288 107 I CA 0.235 61.624 61.300 0.149 0.000 1.143 107 I CB 0.127 38.193 38.000 0.109 0.000 1.012 107 I HN 0.520 nan 8.210 nan 0.000 0.423 108 E N 2.060 122.350 120.200 0.150 0.000 2.147 108 E HA -0.172 4.177 4.350 -0.002 0.000 0.199 108 E C -0.488 176.196 176.600 0.139 0.000 1.005 108 E CA 1.939 58.417 56.400 0.130 0.000 0.810 108 E CB -1.594 28.160 29.700 0.090 0.000 0.736 108 E HN 0.490 nan 8.360 nan 0.000 0.460 109 P HA -0.088 nan 4.420 nan 0.000 0.228 109 P C 1.056 178.555 177.300 0.331 0.000 1.151 109 P CA 0.946 64.191 63.100 0.242 0.000 0.770 109 P CB -0.130 31.715 31.700 0.243 0.000 0.786 110 I N -6.294 114.413 120.570 0.228 0.000 3.883 110 I HA 0.367 4.536 4.170 -0.002 0.000 0.326 110 I C 1.231 177.377 176.117 0.050 0.000 1.283 110 I CA 0.142 61.510 61.300 0.113 0.000 1.161 110 I CB -0.632 37.446 38.000 0.131 0.000 1.012 110 I HN -0.024 nan 8.210 nan 0.000 0.421 111 G N 2.868 111.719 108.800 0.085 0.000 2.622 111 G HA2 -0.436 3.522 3.960 -0.002 0.000 0.307 111 G HA3 -0.436 3.522 3.960 -0.002 0.000 0.307 111 G C 0.616 175.507 174.900 -0.015 0.000 1.226 111 G CA 0.836 45.949 45.100 0.021 0.000 0.997 111 G HN 0.579 nan 8.290 nan 0.000 0.551 112 R N 0.878 121.269 120.500 -0.182 0.000 2.552 112 R HA 0.377 4.716 4.340 -0.002 0.000 0.314 112 R C -0.257 175.865 176.300 -0.297 0.000 1.041 112 R CA 0.562 56.345 56.100 -0.527 0.000 1.076 112 R CB -0.045 29.916 30.300 -0.565 0.000 1.290 112 R HN 0.415 nan 8.270 nan 0.000 0.563 113 D N 0.087 120.452 120.400 -0.058 0.000 2.427 113 D HA 0.089 4.728 4.640 -0.002 0.000 0.226 113 D C 0.723 177.066 176.300 0.070 0.000 1.076 113 D CA -0.286 53.694 54.000 -0.032 0.000 0.849 113 D CB 1.059 41.770 40.800 -0.149 0.000 1.052 113 D HN 0.164 nan 8.370 nan 0.000 0.515 114 L N 2.572 123.878 121.223 0.137 0.000 2.465 114 L HA -0.043 4.296 4.340 -0.002 0.000 0.224 114 L C 1.128 178.018 176.870 0.034 0.000 1.145 114 L CA 0.599 55.513 54.840 0.124 0.000 0.834 114 L CB 0.129 42.277 42.059 0.149 0.000 0.944 114 L HN 0.370 nan 8.230 nan 0.000 0.451 115 D N -0.175 120.216 120.400 -0.016 0.000 2.249 115 D HA -0.093 4.545 4.640 -0.002 0.000 0.205 115 D C 2.050 178.295 176.300 -0.091 0.000 0.962 115 D CA 0.742 54.718 54.000 -0.041 0.000 0.860 115 D CB 0.206 40.974 40.800 -0.052 0.000 0.955 115 D HN 0.247 nan 8.370 nan 0.000 0.505 116 K N 0.267 120.543 120.400 -0.206 0.000 2.057 116 K HA -0.083 4.235 4.320 -0.002 0.000 0.206 116 K C 1.993 178.561 176.600 -0.054 0.000 1.050 116 K CA 0.341 56.384 56.287 -0.407 0.000 0.935 116 K CB -0.093 31.884 32.500 -0.872 0.000 0.715 116 K HN 0.011 nan 8.250 nan 0.000 0.439 117 L N 1.494 122.724 121.223 0.012 0.000 1.989 117 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 117 L C 2.056 178.974 176.870 0.080 0.000 1.071 117 L CA 1.995 56.885 54.840 0.083 0.000 0.749 117 L CB -0.948 41.147 42.059 0.060 0.000 0.890 117 L HN 0.110 nan 8.230 nan 0.000 0.431 118 T N -0.689 113.894 114.554 0.048 0.000 2.699 118 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 118 T C 1.834 176.573 174.700 0.064 0.000 1.036 118 T CA 1.812 63.938 62.100 0.044 0.000 1.147 118 T CB -0.205 68.679 68.868 0.028 0.000 0.862 118 T HN 0.473 nan 8.240 nan 0.000 0.446 119 Q N 0.149 120.003 119.800 0.091 0.000 2.077 119 Q HA -0.092 4.247 4.340 -0.002 0.000 0.206 119 Q C 2.405 178.500 176.000 0.159 0.000 0.989 119 Q CA 1.377 57.267 55.803 0.144 0.000 0.853 119 Q CB -0.382 28.500 28.738 0.240 0.000 0.907 119 Q HN 0.492 nan 8.270 nan 0.000 0.418 120 L N 0.165 121.508 121.223 0.199 0.000 2.093 120 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 120 L C 2.267 179.183 176.870 0.076 0.000 1.085 120 L CA 0.753 55.682 54.840 0.149 0.000 0.755 120 L CB -0.353 41.813 42.059 0.180 0.000 0.904 120 L HN 0.280 nan 8.230 nan 0.000 0.435 121 L N -0.624 120.639 121.223 0.066 0.000 2.056 121 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 121 L C 2.076 178.948 176.870 0.003 0.000 1.078 121 L CA 0.936 55.793 54.840 0.028 0.000 0.749 121 L CB -0.619 41.456 42.059 0.028 0.000 0.901 121 L HN 0.242 nan 8.230 nan 0.000 0.433 122 D N 0.324 120.735 120.400 0.019 0.000 2.263 122 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 122 D C 2.068 178.364 176.300 -0.007 0.000 0.971 122 D CA 1.310 55.312 54.000 0.003 0.000 0.867 122 D CB -0.188 40.625 40.800 0.021 0.000 0.929 122 D HN 0.353 nan 8.370 nan 0.000 0.492 123 G N -0.758 108.050 108.800 0.014 0.000 2.650 123 G HA2 0.220 4.178 3.960 -0.002 0.000 0.214 123 G HA3 0.220 4.178 3.960 -0.002 0.000 0.214 123 G C 1.184 176.080 174.900 -0.007 0.000 1.136 123 G CA 0.585 45.694 45.100 0.016 0.000 0.789 123 G HN 0.456 nan 8.290 nan 0.000 0.536 124 G N -1.378 107.397 108.800 -0.042 0.000 2.183 124 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.168 124 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.168 124 G C 0.157 175.027 174.900 -0.050 0.000 1.008 124 G CA -0.098 44.954 45.100 -0.080 0.000 0.677 124 G HN 0.558 nan 8.290 nan 0.000 0.498 125 V N 1.811 121.708 119.914 -0.028 0.000 2.493 125 V HA 0.232 4.350 4.120 -0.002 0.000 0.292 125 V C 1.623 177.710 176.094 -0.012 0.000 1.016 125 V CA 0.895 63.188 62.300 -0.012 0.000 1.097 125 V CB 1.101 32.940 31.823 0.026 0.000 0.947 125 V HN 0.340 nan 8.190 nan 0.000 0.479 126 L N 3.930 125.156 121.223 0.005 0.000 2.766 126 L HA 0.331 4.669 4.340 -0.002 0.000 0.242 126 L C 0.682 177.769 176.870 0.362 0.000 1.136 126 L CA 0.441 55.300 54.840 0.032 0.000 0.933 126 L CB 0.690 42.541 42.059 -0.348 0.000 1.241 126 L HN 0.659 nan 8.230 nan 0.000 0.522 127 S N -0.026 115.853 115.700 0.299 0.000 2.566 127 S HA 0.639 5.107 4.470 -0.002 0.000 0.273 127 S C -1.151 173.593 174.600 0.241 0.000 1.157 127 S CA -0.399 58.020 58.200 0.365 0.000 0.938 127 S CB 1.918 65.345 63.200 0.378 0.000 1.087 127 S HN -0.176 nan 8.310 nan 0.000 0.474 128 V N 3.522 123.575 119.914 0.232 0.000 2.577 128 V HA 0.732 4.850 4.120 -0.002 0.000 0.303 128 V C 0.669 176.866 176.094 0.172 0.000 1.042 128 V CA -0.480 61.926 62.300 0.178 0.000 0.872 128 V CB 1.725 33.631 31.823 0.138 0.000 0.998 128 V HN 0.994 nan 8.190 nan 0.000 0.423 129 G N 3.135 112.044 108.800 0.181 0.000 2.322 129 G HA2 0.515 4.473 3.960 -0.002 0.000 0.309 129 G HA3 0.515 4.473 3.960 -0.002 0.000 0.309 129 G C 0.664 175.655 174.900 0.151 0.000 1.121 129 G CA -0.480 44.724 45.100 0.174 0.000 0.886 129 G HN 0.717 nan 8.290 nan 0.000 0.447 130 L N 1.306 122.596 121.223 0.111 0.000 2.079 130 L HA 0.015 4.354 4.340 -0.002 0.000 0.210 130 L C 1.909 178.855 176.870 0.126 0.000 1.081 130 L CA 1.613 56.505 54.840 0.086 0.000 0.752 130 L CB -0.357 41.731 42.059 0.049 0.000 0.896 130 L HN 0.671 nan 8.230 nan 0.000 0.433 131 T N -5.170 109.476 114.554 0.153 0.000 2.906 131 T HA 0.266 4.614 4.350 -0.002 0.000 0.295 131 T C -0.678 174.167 174.700 0.242 0.000 1.061 131 T CA -0.858 61.351 62.100 0.182 0.000 1.000 131 T CB 2.403 71.352 68.868 0.134 0.000 1.103 131 T HN 0.153 nan 8.240 nan 0.000 0.486 132 W N 1.674 122.991 121.300 0.029 0.000 1.756 132 W HA 0.440 5.099 4.660 -0.002 0.000 0.638 132 W C 1.284 177.792 176.519 -0.019 0.000 1.472 132 W CA -0.250 57.014 57.345 -0.134 0.000 1.437 132 W CB -0.022 29.439 29.460 0.002 0.000 3.368 132 W HN 0.651 nan 8.180 nan 0.000 0.771 133 N N 0.176 118.441 118.700 -0.724 0.000 2.457 133 N HA -0.041 4.697 4.740 -0.002 0.000 0.180 133 N C -0.747 174.633 175.510 -0.217 0.000 1.050 133 N CA 0.586 53.260 53.050 -0.626 0.000 0.906 133 N CB -0.355 37.465 38.487 -1.112 0.000 0.968 133 N HN 0.305 nan 8.380 nan 0.000 0.445 134 N N -0.487 118.199 118.700 -0.024 0.000 2.483 134 N HA 0.529 5.267 4.740 -0.002 0.000 0.285 134 N C -0.638 174.915 175.510 0.072 0.000 1.210 134 N CA -0.735 52.343 53.050 0.046 0.000 0.931 134 N CB 1.197 39.762 38.487 0.130 0.000 1.220 134 N HN -0.071 nan 8.380 nan 0.000 0.542 135 A N 0.825 123.683 122.820 0.063 0.000 2.520 135 A HA 0.229 4.548 4.320 -0.002 0.000 0.245 135 A C -0.094 177.547 177.584 0.095 0.000 1.072 135 A CA 0.055 52.135 52.037 0.071 0.000 0.761 135 A CB -0.635 18.398 19.000 0.056 0.000 1.004 135 A HN 0.867 nan 8.150 nan 0.000 0.499 136 N N 0.488 119.251 118.700 0.106 0.000 3.229 136 N HA 0.352 5.090 4.740 -0.002 0.000 0.315 136 N C 0.118 175.709 175.510 0.136 0.000 1.520 136 N CA -0.814 52.310 53.050 0.123 0.000 0.769 136 N CB 0.203 38.778 38.487 0.147 0.000 1.766 136 N HN 0.233 nan 8.380 nan 0.000 0.618 137 L N -1.005 120.323 121.223 0.174 0.000 2.362 137 L HA 0.052 4.391 4.340 -0.002 0.000 0.219 137 L C 1.808 178.876 176.870 0.330 0.000 1.134 137 L CA 1.531 56.503 54.840 0.220 0.000 0.807 137 L CB -0.602 41.581 42.059 0.206 0.000 0.927 137 L HN 0.781 nan 8.230 nan 0.000 0.447 138 A N -0.768 122.206 122.820 0.257 0.000 1.973 138 A HA 0.577 4.896 4.320 -0.002 0.000 0.210 138 A C 0.941 178.584 177.584 0.099 0.000 1.200 138 A CA 0.805 52.933 52.037 0.151 0.000 0.707 138 A CB 0.205 19.211 19.000 0.009 0.000 0.862 138 A HN 0.316 nan 8.150 nan 0.000 0.461 139 A N -0.931 121.948 122.820 0.099 0.000 2.515 139 A HA 0.539 4.858 4.320 -0.002 0.000 0.292 139 A C -2.211 175.419 177.584 0.077 0.000 1.065 139 A CA -0.660 51.425 52.037 0.079 0.000 0.641 139 A CB 0.091 19.130 19.000 0.065 0.000 1.306 139 A HN -0.003 nan 8.150 nan 0.000 0.441 140 D N 0.744 121.182 120.400 0.063 0.000 2.256 140 D HA 0.504 5.142 4.640 -0.002 0.000 0.250 140 D C 0.773 177.099 176.300 0.043 0.000 1.093 140 D CA 0.966 54.997 54.000 0.051 0.000 0.882 140 D CB 1.514 42.336 40.800 0.038 0.000 1.185 140 D HN 0.839 nan 8.370 nan 0.000 0.437 141 G N 1.046 109.867 108.800 0.034 0.000 2.621 141 G HA2 0.310 4.269 3.960 -0.002 0.000 0.271 141 G HA3 0.310 4.269 3.960 -0.002 0.000 0.271 141 G C 0.360 175.239 174.900 -0.035 0.000 1.236 141 G CA -0.364 44.740 45.100 0.007 0.000 0.958 141 G HN 0.425 nan 8.290 nan 0.000 0.512 145 E N 2.955 123.145 120.200 -0.017 0.000 2.265 145 E HA -0.136 4.213 4.350 -0.002 0.000 0.196 145 E C 1.452 178.047 176.600 -0.008 0.000 0.996 145 E CA 0.741 57.131 56.400 -0.018 0.000 0.832 145 E CB 0.033 29.724 29.700 -0.016 0.000 0.756 145 E HN 0.555 nan 8.360 nan 0.000 0.491 146 R N 0.464 120.965 120.500 0.000 0.000 2.081 146 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 146 R C 1.027 177.333 176.300 0.010 0.000 1.131 146 R CA 1.258 57.362 56.100 0.007 0.000 0.960 146 R CB -0.328 29.980 30.300 0.014 0.000 0.856 146 R HN 0.206 nan 8.270 nan 0.000 0.436 147 G N 0.167 108.973 108.800 0.010 0.000 2.371 147 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.299 147 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.299 147 G C -0.079 174.841 174.900 0.032 0.000 1.014 147 G CA 0.406 45.515 45.100 0.016 0.000 1.097 147 G HN 0.673 nan 8.290 nan 0.000 0.512 148 A N -0.666 122.176 122.820 0.036 0.000 2.257 148 A HA 0.941 5.260 4.320 -0.002 0.000 0.289 148 A C 1.326 178.944 177.584 0.057 0.000 1.095 148 A CA 0.668 52.732 52.037 0.044 0.000 0.836 148 A CB 0.753 19.777 19.000 0.040 0.000 1.111 148 A HN 1.582 nan 8.150 nan 0.000 0.497 149 G N -1.009 107.829 108.800 0.062 0.000 2.783 149 G HA2 0.483 4.442 3.960 -0.002 0.000 0.182 149 G HA3 0.483 4.442 3.960 -0.002 0.000 0.182 149 G C -0.060 174.877 174.900 0.062 0.000 1.516 149 G CA -0.823 44.319 45.100 0.070 0.000 1.079 149 G HN 0.690 nan 8.290 nan 0.000 0.573 150 L N 0.976 122.233 121.223 0.057 0.000 2.395 150 L HA 0.352 4.691 4.340 -0.002 0.000 0.269 150 L C 1.231 178.138 176.870 0.060 0.000 1.133 150 L CA -0.717 54.154 54.840 0.053 0.000 0.812 150 L CB 1.322 43.403 42.059 0.038 0.000 1.125 150 L HN 0.659 nan 8.230 nan 0.000 0.452 151 T N -1.404 113.197 114.554 0.078 0.000 2.788 151 T HA 0.171 4.520 4.350 -0.002 0.000 0.280 151 T C 0.986 175.744 174.700 0.097 0.000 0.984 151 T CA -0.647 61.511 62.100 0.096 0.000 0.972 151 T CB 1.297 70.251 68.868 0.144 0.000 1.039 151 T HN 0.575 nan 8.240 nan 0.000 0.530 152 R N -0.139 120.423 120.500 0.104 0.000 2.096 152 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 152 R C 1.899 178.292 176.300 0.155 0.000 1.127 152 R CA 1.419 57.579 56.100 0.100 0.000 0.968 152 R CB -1.708 28.642 30.300 0.083 0.000 0.861 152 R HN 0.714 nan 8.270 nan 0.000 0.440 153 F N 0.544 120.509 119.950 0.025 0.000 2.126 153 F HA 0.001 4.526 4.527 -0.002 0.000 0.299 153 F C 2.024 177.849 175.800 0.041 0.000 1.096 153 F CA 1.928 59.946 58.000 0.030 0.000 1.255 153 F CB -1.025 37.990 39.000 0.026 0.000 0.997 153 F HN 0.158 nan 8.300 nan 0.000 0.479 154 G N 0.179 108.959 108.800 -0.033 0.000 2.446 154 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.217 154 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.217 154 G C 1.847 176.696 174.900 -0.085 0.000 1.168 154 G CA 0.886 45.916 45.100 -0.117 0.000 0.771 154 G HN 0.347 nan 8.290 nan 0.000 0.551 155 K N 0.184 120.574 120.400 -0.016 0.000 2.097 155 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 155 K C 2.116 178.727 176.600 0.019 0.000 1.050 155 K CA 1.203 57.492 56.287 0.004 0.000 0.938 155 K CB -0.114 32.396 32.500 0.016 0.000 0.718 155 K HN 0.164 nan 8.250 nan 0.000 0.442 156 D N 1.085 121.493 120.400 0.014 0.000 2.144 156 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 156 D C 1.882 178.189 176.300 0.010 0.000 0.984 156 D CA 0.934 54.966 54.000 0.053 0.000 0.834 156 D CB -0.142 40.716 40.800 0.096 0.000 0.955 156 D HN 0.183 nan 8.370 nan 0.000 0.465 157 I N 0.620 121.108 120.570 -0.136 0.000 2.179 157 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 157 I C 2.373 178.464 176.117 -0.043 0.000 1.088 157 I CA 0.788 61.995 61.300 -0.155 0.000 1.357 157 I CB -0.145 37.675 38.000 -0.300 0.000 1.051 157 I HN -0.042 nan 8.210 nan 0.000 0.409 158 I N 0.080 120.639 120.570 -0.018 0.000 2.286 158 I HA -0.330 3.839 4.170 -0.002 0.000 0.248 158 I C 2.677 178.826 176.117 0.054 0.000 1.115 158 I CA 1.410 62.722 61.300 0.020 0.000 1.392 158 I CB -0.607 37.401 38.000 0.013 0.000 1.065 158 I HN 0.306 nan 8.210 nan 0.000 0.418 159 H N 1.162 120.221 119.070 -0.017 0.000 2.387 159 H HA -0.223 4.332 4.556 -0.002 0.000 0.299 159 H C 1.890 177.225 175.328 0.013 0.000 1.099 159 H CA 1.796 57.841 56.048 -0.005 0.000 1.315 159 H CB -0.113 29.647 29.762 -0.003 0.000 1.380 159 H HN 0.212 nan 8.280 nan 0.000 0.513 160 L N -0.067 121.097 121.223 -0.099 0.000 2.109 160 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 160 L C 2.071 178.908 176.870 -0.055 0.000 1.086 160 L CA 1.335 56.103 54.840 -0.121 0.000 0.760 160 L CB -0.594 41.444 42.059 -0.035 0.000 0.910 160 L HN 0.386 nan 8.230 nan 0.000 0.437 161 L N -0.435 120.789 121.223 0.002 0.000 2.046 161 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 161 L C 2.334 179.274 176.870 0.116 0.000 1.077 161 L CA 1.131 56.013 54.840 0.069 0.000 0.747 161 L CB -0.954 41.164 42.059 0.099 0.000 0.896 161 L HN 0.349 nan 8.230 nan 0.000 0.432 162 N N 0.212 118.951 118.700 0.064 0.000 2.043 162 N HA -0.237 4.502 4.740 -0.002 0.000 0.193 162 N C 1.775 177.347 175.510 0.104 0.000 1.037 162 N CA 1.339 54.436 53.050 0.078 0.000 0.851 162 N CB -0.273 38.189 38.487 -0.042 0.000 1.027 162 N HN 0.358 nan 8.380 nan 0.000 0.422 163 E N 0.320 120.489 120.200 -0.052 0.000 2.160 163 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 163 E C 0.776 177.384 176.600 0.013 0.000 0.991 163 E CA 0.769 57.132 56.400 -0.063 0.000 0.810 163 E CB 0.241 29.822 29.700 -0.198 0.000 0.742 163 E HN 0.171 nan 8.360 nan 0.000 0.466 164 R N 0.354 120.873 120.500 0.032 0.000 2.359 164 R HA 0.064 4.402 4.340 -0.002 0.000 0.231 164 R C -0.073 176.256 176.300 0.048 0.000 0.913 164 R CA -0.037 56.082 56.100 0.031 0.000 1.075 164 R CB 0.477 30.787 30.300 0.017 0.000 1.087 164 R HN -0.012 nan 8.270 nan 0.000 0.515 165 K N 0.139 120.597 120.400 0.097 0.000 3.150 165 K HA -0.115 4.204 4.320 -0.002 0.000 0.267 165 K C -0.548 176.032 176.600 -0.032 0.000 1.028 165 K CA 0.429 56.661 56.287 -0.092 0.000 0.753 165 K CB -2.451 29.980 32.500 -0.116 0.000 1.288 165 K HN 0.017 nan 8.250 nan 0.000 0.473 166 V N 1.134 121.107 119.914 0.099 0.000 2.513 166 V HA 0.437 4.556 4.120 -0.002 0.000 0.299 166 V C 0.794 177.024 176.094 0.227 0.000 1.035 166 V CA -0.910 61.498 62.300 0.180 0.000 0.889 166 V CB 1.153 33.071 31.823 0.157 0.000 0.988 166 V HN 0.149 nan 8.190 nan 0.000 0.440 167 F N 2.025 122.162 119.950 0.311 0.000 2.563 167 F HA 0.218 4.743 4.527 -0.002 0.000 0.363 167 F C 1.166 177.086 175.800 0.200 0.000 1.123 167 F CA 0.563 58.718 58.000 0.259 0.000 1.307 167 F CB 0.570 39.713 39.000 0.238 0.000 1.115 167 F HN 0.395 nan 8.300 nan 0.000 0.592 168 T N 2.712 117.496 114.554 0.383 0.000 2.758 168 T HA 0.168 4.516 4.350 -0.002 0.000 0.285 168 T C -0.849 173.958 174.700 0.178 0.000 0.981 168 T CA -0.625 61.605 62.100 0.217 0.000 0.965 168 T CB 0.770 69.709 68.868 0.117 0.000 0.927 168 T HN 0.347 nan 8.240 nan 0.000 0.448 169 D N 2.741 123.230 120.400 0.149 0.000 2.329 169 D HA 0.237 4.876 4.640 -0.002 0.000 0.232 169 D C 1.051 177.388 176.300 0.063 0.000 1.088 169 D CA -0.883 53.180 54.000 0.105 0.000 0.835 169 D CB 1.244 42.129 40.800 0.141 0.000 1.078 169 D HN 0.320 nan 8.370 nan 0.000 0.495 170 V N 1.496 121.419 119.914 0.016 0.000 3.647 170 V HA 0.099 4.218 4.120 -0.002 0.000 0.279 170 V C 1.807 177.886 176.094 -0.025 0.000 1.314 170 V CA 0.196 62.506 62.300 0.016 0.000 1.125 170 V CB -0.108 31.730 31.823 0.025 0.000 0.907 170 V HN 0.366 nan 8.190 nan 0.000 0.434 171 S N 0.873 116.503 115.700 -0.117 0.000 2.380 171 S HA -0.223 4.245 4.470 -0.002 0.000 0.229 171 S C 1.686 176.003 174.600 -0.470 0.000 1.043 171 S CA 2.250 60.228 58.200 -0.370 0.000 1.038 171 S CB -0.551 62.254 63.200 -0.658 0.000 0.872 171 S HN 0.861 nan 8.310 nan 0.000 0.456 172 H N -0.664 118.295 119.070 -0.185 0.000 2.549 172 H HA 0.260 4.815 4.556 -0.002 0.000 0.279 172 H C -0.475 174.782 175.328 -0.118 0.000 1.018 172 H CA -0.229 55.711 56.048 -0.180 0.000 1.175 172 H CB 0.047 29.738 29.762 -0.118 0.000 1.485 172 H HN 0.206 nan 8.280 nan 0.000 0.543 173 L N 2.346 123.577 121.223 0.014 0.000 2.416 173 L HA -0.017 4.322 4.340 -0.002 0.000 0.272 173 L C 1.188 178.060 176.870 0.003 0.000 1.161 173 L CA 0.180 55.042 54.840 0.036 0.000 0.845 173 L CB 0.849 42.946 42.059 0.063 0.000 1.119 173 L HN 0.177 nan 8.230 nan 0.000 0.464 174 S N 2.103 117.814 115.700 0.019 0.000 2.572 174 S HA 0.077 4.545 4.470 -0.002 0.000 0.267 174 S C 1.395 176.020 174.600 0.041 0.000 1.361 174 S CA -0.465 57.740 58.200 0.008 0.000 1.009 174 S CB 0.511 63.727 63.200 0.027 0.000 0.888 174 S HN 0.345 nan 8.310 nan 0.000 0.553 175 V N 1.722 121.654 119.914 0.030 0.000 2.287 175 V HA -0.169 3.949 4.120 -0.002 0.000 0.248 175 V C 2.746 179.013 176.094 0.288 0.000 1.053 175 V CA 2.481 64.836 62.300 0.092 0.000 1.027 175 V CB -1.130 30.750 31.823 0.094 0.000 0.646 175 V HN 0.989 nan 8.190 nan 0.000 0.447 176 K N 0.830 121.363 120.400 0.222 0.000 2.026 176 K HA -0.099 4.219 4.320 -0.002 0.000 0.208 176 K C 2.113 178.849 176.600 0.227 0.000 1.048 176 K CA 1.719 58.152 56.287 0.243 0.000 0.929 176 K CB -0.781 31.800 32.500 0.135 0.000 0.713 176 K HN 0.387 nan 8.250 nan 0.000 0.439 177 A N 0.116 123.027 122.820 0.151 0.000 1.940 177 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 177 A C 2.165 179.807 177.584 0.097 0.000 1.176 177 A CA 1.694 53.796 52.037 0.107 0.000 0.631 177 A CB -0.952 18.094 19.000 0.077 0.000 0.814 177 A HN 0.518 nan 8.150 nan 0.000 0.446 178 F N -0.781 119.128 119.950 -0.068 0.000 2.069 178 F HA -0.207 4.318 4.527 -0.002 0.000 0.298 178 F C 1.975 177.634 175.800 -0.234 0.000 1.113 178 F CA 1.898 59.766 58.000 -0.220 0.000 1.214 178 F CB -0.596 38.174 39.000 -0.383 0.000 0.978 178 F HN 0.375 nan 8.300 nan 0.000 0.474 179 W N 1.073 122.486 121.300 0.188 0.000 2.358 179 W HA -0.096 4.562 4.660 -0.002 0.000 0.303 179 W C 2.464 178.934 176.519 -0.081 0.000 1.208 179 W CA 1.471 58.839 57.345 0.038 0.000 1.274 179 W CB -0.503 29.045 29.460 0.146 0.000 1.138 179 W HN 0.072 nan 8.180 nan 0.000 0.515 180 E N -0.618 119.683 120.200 0.168 0.000 2.106 180 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 180 E C 1.988 178.582 176.600 -0.011 0.000 0.984 180 E CA 1.723 58.170 56.400 0.078 0.000 0.806 180 E CB -0.448 29.296 29.700 0.073 0.000 0.750 180 E HN 0.161 nan 8.360 nan 0.000 0.458 181 T N 1.496 116.002 114.554 -0.081 0.000 2.708 181 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 181 T C 1.793 176.372 174.700 -0.201 0.000 1.037 181 T CA 0.787 62.805 62.100 -0.136 0.000 1.146 181 T CB -0.201 68.565 68.868 -0.170 0.000 0.865 181 T HN -0.007 nan 8.240 nan 0.000 0.435 182 L N 0.999 122.006 121.223 -0.360 0.000 2.127 182 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 182 L C 2.452 179.259 176.870 -0.105 0.000 1.089 182 L CA 1.502 56.118 54.840 -0.373 0.000 0.757 182 L CB -0.555 41.097 42.059 -0.679 0.000 0.899 182 L HN 0.190 nan 8.230 nan 0.000 0.434 183 E N -1.354 118.825 120.200 -0.035 0.000 2.216 183 E HA -0.137 4.211 4.350 -0.002 0.000 0.192 183 E C 1.977 178.581 176.600 0.007 0.000 0.988 183 E CA 0.951 57.372 56.400 0.035 0.000 0.834 183 E CB 0.185 29.918 29.700 0.055 0.000 0.772 183 E HN 0.469 nan 8.360 nan 0.000 0.479 184 Q N -0.576 119.211 119.800 -0.021 0.000 2.462 184 Q HA 0.329 4.668 4.340 -0.002 0.000 0.224 184 Q C 0.431 176.406 176.000 -0.042 0.000 0.911 184 Q CA 0.613 56.404 55.803 -0.019 0.000 0.925 184 Q CB 0.242 28.974 28.738 -0.009 0.000 1.063 184 Q HN 0.191 nan 8.270 nan 0.000 0.572 185 A N 1.389 124.171 122.820 -0.063 0.000 2.371 185 A HA 0.097 4.416 4.320 -0.002 0.000 0.257 185 A C 0.776 178.261 177.584 -0.166 0.000 1.089 185 A CA -0.057 51.929 52.037 -0.085 0.000 0.794 185 A CB 0.684 19.652 19.000 -0.053 0.000 1.029 185 A HN 0.209 nan 8.150 nan 0.000 0.488 186 E N 0.153 120.148 120.200 -0.341 0.000 2.251 186 E HA 0.129 4.477 4.350 -0.002 0.000 0.194 186 E C -0.975 175.150 176.600 -0.792 0.000 0.964 186 E CA 0.404 56.400 56.400 -0.673 0.000 0.868 186 E CB 0.193 29.234 29.700 -1.098 0.000 0.828 186 E HN 0.657 nan 8.360 nan 0.000 0.481 187 F N 0.919 120.857 119.950 -0.021 0.000 2.434 187 F HA 0.334 4.860 4.527 -0.002 0.000 0.367 187 F C -0.457 175.441 175.800 0.164 0.000 1.093 187 F CA -0.899 57.084 58.000 -0.028 0.000 1.085 187 F CB 1.194 40.010 39.000 -0.307 0.000 1.322 187 F HN -0.335 nan 8.300 nan 0.000 0.452 188 V N 4.897 124.987 119.914 0.293 0.000 2.472 188 V HA 0.528 4.646 4.120 -0.002 0.000 0.290 188 V C -0.101 176.132 176.094 0.231 0.000 1.037 188 V CA -0.814 61.606 62.300 0.200 0.000 0.908 188 V CB 2.147 33.964 31.823 -0.009 0.000 0.985 188 V HN 0.739 nan 8.190 nan 0.000 0.454 189 I N 2.671 123.316 120.570 0.124 0.000 2.865 189 I HA 0.805 4.973 4.170 -0.002 0.000 0.302 189 I C -0.487 175.617 176.117 -0.021 0.000 1.140 189 I CA -0.860 60.417 61.300 -0.038 0.000 1.021 189 I CB 2.145 39.920 38.000 -0.374 0.000 1.233 189 I HN 0.672 nan 8.210 nan 0.000 0.427 190 A N 3.926 126.738 122.820 -0.012 0.000 2.316 190 A HA 0.412 4.730 4.320 -0.002 0.000 0.324 190 A C 0.698 178.266 177.584 -0.027 0.000 1.375 190 A CA -0.004 52.008 52.037 -0.040 0.000 0.882 190 A CB 0.430 19.398 19.000 -0.055 0.000 1.152 190 A HN 0.842 nan 8.150 nan 0.000 0.512 191 S N 1.375 117.052 115.700 -0.039 0.000 2.447 191 S HA -0.069 4.400 4.470 -0.002 0.000 0.233 191 S C 0.690 175.358 174.600 0.113 0.000 1.006 191 S CA 1.275 59.481 58.200 0.009 0.000 0.957 191 S CB -0.356 62.920 63.200 0.126 0.000 0.773 191 S HN 1.034 nan 8.310 nan 0.000 0.507 192 H N -1.096 117.847 119.070 -0.212 0.000 3.006 192 H HA 0.674 5.229 4.556 -0.002 0.000 0.304 192 H C -1.579 173.589 175.328 -0.267 0.000 1.403 192 H CA -0.753 55.151 56.048 -0.241 0.000 1.615 192 H CB -0.304 29.258 29.762 -0.334 0.000 1.935 192 H HN 0.072 nan 8.280 nan 0.000 0.626 193 S N 1.221 116.774 115.700 -0.245 0.000 2.546 193 S HA 0.690 5.159 4.470 -0.002 0.000 0.274 193 S C -0.324 174.150 174.600 -0.210 0.000 1.121 193 S CA -0.532 57.483 58.200 -0.308 0.000 0.887 193 S CB 2.650 65.660 63.200 -0.317 0.000 1.094 193 S HN 0.574 nan 8.310 nan 0.000 0.474 194 S N 0.740 116.296 115.700 -0.240 0.000 2.795 194 S HA 0.862 5.331 4.470 -0.002 0.000 0.308 194 S C -0.556 174.011 174.600 -0.054 0.000 1.098 194 S CA -0.653 57.418 58.200 -0.214 0.000 0.934 194 S CB 1.159 64.001 63.200 -0.597 0.000 1.300 194 S HN 0.930 nan 8.310 nan 0.000 0.566 195 A N 0.998 123.961 122.820 0.237 0.000 2.260 195 A HA 0.447 4.766 4.320 -0.002 0.000 0.314 195 A C 0.852 178.480 177.584 0.072 0.000 1.257 195 A CA -0.451 51.688 52.037 0.169 0.000 0.871 195 A CB 0.358 19.472 19.000 0.191 0.000 1.166 195 A HN 0.828 nan 8.150 nan 0.000 0.522 196 K N 2.496 122.878 120.400 -0.030 0.000 2.152 196 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 196 K C 1.816 178.359 176.600 -0.096 0.000 1.048 196 K CA 1.659 57.913 56.287 -0.054 0.000 0.933 196 K CB -0.121 32.331 32.500 -0.080 0.000 0.721 196 K HN 0.798 nan 8.250 nan 0.000 0.447 197 A N 0.490 123.192 122.820 -0.196 0.000 2.019 197 A HA -0.113 4.205 4.320 -0.002 0.000 0.219 197 A C 1.796 179.192 177.584 -0.313 0.000 1.164 197 A CA 1.249 53.109 52.037 -0.295 0.000 0.644 197 A CB -0.250 18.433 19.000 -0.528 0.000 0.805 197 A HN 0.267 nan 8.150 nan 0.000 0.449 198 I N -2.025 118.336 120.570 -0.348 0.000 2.628 198 I HA 0.097 4.265 4.170 -0.002 0.000 0.255 198 I C 0.934 176.969 176.117 -0.137 0.000 1.119 198 I CA 0.166 61.253 61.300 -0.354 0.000 1.448 198 I CB -0.039 37.483 38.000 -0.797 0.000 1.133 198 I HN 0.363 nan 8.210 nan 0.000 0.438 199 C N 0.643 119.963 119.300 0.033 0.000 2.446 199 C HA 0.752 5.211 4.460 -0.002 0.000 0.329 199 C C 1.221 176.264 174.990 0.088 0.000 1.166 199 C CA -0.736 58.350 59.018 0.113 0.000 1.341 199 C CB 0.474 28.357 27.740 0.237 0.000 1.970 199 C HN 0.420 nan 8.230 nan 0.000 0.452 200 A N 3.478 126.331 122.820 0.054 0.000 2.291 200 A HA 0.165 4.484 4.320 -0.002 0.000 0.220 200 A C 0.590 178.183 177.584 0.014 0.000 1.262 200 A CA 0.172 52.216 52.037 0.012 0.000 0.867 200 A CB -0.862 18.131 19.000 -0.013 0.000 0.888 200 A HN 1.032 nan 8.150 nan 0.000 0.487 201 H N 0.558 119.618 119.070 -0.018 0.000 3.001 201 H HA 0.135 4.689 4.556 -0.002 0.000 0.334 201 H C -1.636 173.596 175.328 -0.159 0.000 1.034 201 H CA -0.618 55.401 56.048 -0.047 0.000 1.420 201 H CB 0.929 30.714 29.762 0.039 0.000 1.405 201 H HN 0.054 nan 8.280 nan 0.000 0.593 202 P HA -0.150 nan 4.420 nan 0.000 0.221 202 P C 1.266 178.412 177.300 -0.257 0.000 1.145 202 P CA 1.091 64.007 63.100 -0.306 0.000 0.795 202 P CB 0.185 31.676 31.700 -0.348 0.000 0.775 203 R N -0.600 119.786 120.500 -0.191 0.000 2.189 203 R HA 0.004 4.343 4.340 -0.002 0.000 0.223 203 R C 0.625 176.642 176.300 -0.471 0.000 1.092 203 R CA 0.758 56.619 56.100 -0.398 0.000 0.989 203 R CB -0.654 29.196 30.300 -0.750 0.000 0.876 203 R HN 0.139 nan 8.270 nan 0.000 0.457 204 N N -0.083 118.415 118.700 -0.337 0.000 2.463 204 N HA 0.163 4.902 4.740 -0.002 0.000 0.270 204 N C -0.825 174.535 175.510 -0.250 0.000 1.205 204 N CA -0.318 52.565 53.050 -0.277 0.000 0.974 204 N CB 0.712 39.111 38.487 -0.148 0.000 1.197 204 N HN 0.049 nan 8.380 nan 0.000 0.504 205 L N 1.350 122.440 121.223 -0.221 0.000 2.276 205 L HA 0.195 4.534 4.340 -0.002 0.000 0.286 205 L C 0.447 177.219 176.870 -0.162 0.000 1.061 205 L CA -0.876 53.809 54.840 -0.257 0.000 0.807 205 L CB 0.596 42.515 42.059 -0.233 0.000 1.177 205 L HN 0.618 nan 8.230 nan 0.000 0.429 206 D N 0.440 120.734 120.400 -0.177 0.000 2.398 206 D HA 0.013 4.651 4.640 -0.002 0.000 0.247 206 D C 0.414 176.710 176.300 -0.008 0.000 1.227 206 D CA -0.471 53.487 54.000 -0.071 0.000 0.980 206 D CB 0.797 41.568 40.800 -0.047 0.000 1.106 206 D HN 0.354 nan 8.370 nan 0.000 0.493 207 D N -0.707 119.730 120.400 0.062 0.000 2.144 207 D HA -0.134 4.504 4.640 -0.002 0.000 0.199 207 D C 1.646 178.008 176.300 0.102 0.000 0.984 207 D CA 0.972 55.036 54.000 0.107 0.000 0.834 207 D CB -0.009 40.868 40.800 0.129 0.000 0.955 207 D HN 0.418 nan 8.370 nan 0.000 0.465 208 E N 0.536 120.818 120.200 0.136 0.000 2.106 208 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 208 E C 2.124 178.913 176.600 0.314 0.000 0.984 208 E CA 0.614 57.160 56.400 0.243 0.000 0.806 208 E CB -0.164 29.705 29.700 0.282 0.000 0.750 208 E HN 0.501 nan 8.360 nan 0.000 0.458 209 Q N 0.118 119.995 119.800 0.127 0.000 2.084 209 Q HA -0.079 4.259 4.340 -0.002 0.000 0.202 209 Q C 2.392 178.364 176.000 -0.047 0.000 0.978 209 Q CA 0.973 56.642 55.803 -0.223 0.000 0.844 209 Q CB -0.102 28.142 28.738 -0.822 0.000 0.898 209 Q HN 0.302 nan 8.270 nan 0.000 0.426 210 I N 0.805 121.365 120.570 -0.017 0.000 2.179 210 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 210 I C 2.175 178.332 176.117 0.067 0.000 1.088 210 I CA 1.247 62.560 61.300 0.022 0.000 1.357 210 I CB -0.251 37.768 38.000 0.031 0.000 1.051 210 I HN 0.133 nan 8.210 nan 0.000 0.409 211 K N 1.097 121.554 120.400 0.096 0.000 2.063 211 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 211 K C 1.241 177.946 176.600 0.175 0.000 1.048 211 K CA 1.052 57.412 56.287 0.121 0.000 0.928 211 K CB -0.262 32.315 32.500 0.128 0.000 0.713 211 K HN 0.307 nan 8.250 nan 0.000 0.442 215 E N 1.655 121.954 120.200 0.164 0.000 2.130 215 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 215 E C 1.525 178.171 176.600 0.076 0.000 0.998 215 E CA 2.134 58.612 56.400 0.131 0.000 0.806 215 E CB -0.107 29.696 29.700 0.171 0.000 0.738 215 E HN 0.601 nan 8.360 nan 0.000 0.459 216 H N 0.255 119.350 119.070 0.041 0.000 2.539 216 H HA 0.171 4.726 4.556 -0.002 0.000 0.267 216 H C -0.151 175.205 175.328 0.046 0.000 0.982 216 H CA 0.791 56.853 56.048 0.024 0.000 1.146 216 H CB 0.269 30.025 29.762 -0.011 0.000 1.382 216 H HN 0.113 nan 8.280 nan 0.000 0.577 217 D N -0.592 119.910 120.400 0.170 0.000 2.746 217 D HA -0.147 4.492 4.640 -0.002 0.000 0.236 217 D C 0.145 176.593 176.300 0.247 0.000 1.129 217 D CA 0.895 55.023 54.000 0.212 0.000 0.691 217 D CB -1.190 39.710 40.800 0.166 0.000 1.077 217 D HN 0.528 nan 8.370 nan 0.000 0.432 221 H N 4.511 123.529 119.070 -0.087 0.000 2.581 221 H HA 0.466 5.021 4.556 -0.002 0.000 0.308 221 H C -0.129 175.154 175.328 -0.074 0.000 1.040 221 H CA -0.424 55.584 56.048 -0.066 0.000 1.231 221 H CB 1.460 31.190 29.762 -0.053 0.000 1.396 221 H HN 0.369 nan 8.280 nan 0.000 0.467 222 V N 2.435 122.361 119.914 0.021 0.000 2.811 222 V HA 0.253 4.371 4.120 -0.002 0.000 0.302 222 V C 0.580 176.606 176.094 -0.113 0.000 1.063 222 V CA -0.567 61.726 62.300 -0.011 0.000 1.088 222 V CB 0.836 32.700 31.823 0.068 0.000 0.982 222 V HN 0.717 nan 8.190 nan 0.000 0.485 223 I N 3.548 124.034 120.570 -0.139 0.000 2.566 223 I HA 0.438 4.606 4.170 -0.002 0.000 0.303 223 I C -0.150 175.914 176.117 -0.088 0.000 0.983 223 I CA -0.813 60.361 61.300 -0.210 0.000 1.235 223 I CB 1.521 39.491 38.000 -0.049 0.000 1.386 223 I HN 0.671 nan 8.210 nan 0.000 0.494 224 F N 5.087 124.868 119.950 -0.281 0.000 2.819 224 F HA 0.272 4.797 4.527 -0.002 0.000 0.294 224 F C 0.322 175.953 175.800 -0.282 0.000 1.166 224 F CA -0.372 57.400 58.000 -0.381 0.000 1.374 224 F CB -1.068 37.534 39.000 -0.664 0.000 0.956 224 F HN 0.345 nan 8.300 nan 0.000 0.509 225 H N 2.516 121.503 119.070 -0.139 0.000 2.519 225 H HA 0.268 4.822 4.556 -0.002 0.000 0.316 225 H C -2.025 173.135 175.328 -0.281 0.000 1.065 225 H CA -2.177 53.712 56.048 -0.265 0.000 1.264 225 H CB 2.251 31.782 29.762 -0.385 0.000 1.413 225 H HN -0.071 nan 8.280 nan 0.000 0.465 226 P HA -0.120 nan 4.420 nan 0.000 0.225 226 P C 1.615 178.852 177.300 -0.105 0.000 1.156 226 P CA 0.239 63.234 63.100 -0.175 0.000 0.787 226 P CB 0.354 31.933 31.700 -0.202 0.000 0.802 227 L N -1.457 119.690 121.223 -0.127 0.000 2.191 227 L HA 0.009 4.348 4.340 -0.002 0.000 0.212 227 L C 1.548 178.383 176.870 -0.060 0.000 1.103 227 L CA 1.753 56.510 54.840 -0.139 0.000 0.769 227 L CB -1.062 40.843 42.059 -0.256 0.000 0.908 227 L HN -0.097 nan 8.230 nan 0.000 0.438 228 F N -2.406 117.520 119.950 -0.039 0.000 2.678 228 F HA 0.129 4.655 4.527 -0.002 0.000 0.305 228 F C 1.661 177.402 175.800 -0.098 0.000 1.090 228 F CA -0.021 57.887 58.000 -0.152 0.000 1.272 228 F CB 0.022 38.856 39.000 -0.277 0.000 1.060 228 F HN -0.058 nan 8.300 nan 0.000 0.576 229 T N -1.314 113.307 114.554 0.110 0.000 3.046 229 T HA 0.030 4.378 4.350 -0.002 0.000 0.242 229 T C 0.875 175.735 174.700 0.267 0.000 1.018 229 T CA 1.013 63.197 62.100 0.140 0.000 1.131 229 T CB 0.152 69.050 68.868 0.049 0.000 0.904 229 T HN 0.175 nan 8.240 nan 0.000 0.459 230 T N -0.455 114.181 114.554 0.136 0.000 2.900 230 T HA 0.439 4.788 4.350 -0.002 0.000 0.295 230 T C 0.357 175.106 174.700 0.082 0.000 1.044 230 T CA -0.830 61.328 62.100 0.096 0.000 0.995 230 T CB 1.695 70.593 68.868 0.050 0.000 1.072 230 T HN -0.029 nan 8.240 nan 0.000 0.473 231 N N 0.773 119.512 118.700 0.066 0.000 2.223 231 N HA -0.111 4.628 4.740 -0.002 0.000 0.185 231 N C 1.055 176.596 175.510 0.052 0.000 1.016 231 N CA 1.487 54.576 53.050 0.064 0.000 0.863 231 N CB -0.114 38.397 38.487 0.041 0.000 0.983 231 N HN 0.878 nan 8.380 nan 0.000 0.429 232 D N -0.859 119.562 120.400 0.034 0.000 2.349 232 D HA 0.105 4.743 4.640 -0.002 0.000 0.224 232 D C 1.215 177.525 176.300 0.016 0.000 1.029 232 D CA 0.426 54.440 54.000 0.023 0.000 0.879 232 D CB -0.165 40.643 40.800 0.014 0.000 0.906 232 D HN 0.181 nan 8.370 nan 0.000 0.528 233 G N -0.748 108.063 108.800 0.018 0.000 2.168 233 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.263 233 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.263 233 G C 0.049 174.928 174.900 -0.035 0.000 0.977 233 G CA 0.397 45.492 45.100 -0.009 0.000 0.659 233 G HN 0.433 nan 8.290 nan 0.000 0.533 234 V N 0.463 120.365 119.914 -0.020 0.000 2.407 234 V HA 0.843 4.961 4.120 -0.002 0.000 0.291 234 V C 0.322 176.404 176.094 -0.020 0.000 1.018 234 V CA -0.064 62.219 62.300 -0.028 0.000 0.842 234 V CB 1.375 33.188 31.823 -0.018 0.000 0.996 234 V HN 1.294 nan 8.190 nan 0.000 0.426 235 A N 4.120 126.920 122.820 -0.033 0.000 2.498 235 A HA 0.942 5.261 4.320 -0.002 0.000 0.298 235 A C -1.130 176.432 177.584 -0.037 0.000 1.075 235 A CA -0.655 51.368 52.037 -0.024 0.000 0.714 235 A CB 1.872 20.859 19.000 -0.020 0.000 1.299 235 A HN 0.837 nan 8.150 nan 0.000 0.407 236 D N 0.055 120.439 120.400 -0.026 0.000 2.525 236 D HA 0.501 5.139 4.640 -0.002 0.000 0.249 236 D C 0.891 177.167 176.300 -0.039 0.000 1.072 236 D CA -0.723 53.255 54.000 -0.037 0.000 1.067 236 D CB 0.255 41.044 40.800 -0.018 0.000 1.282 236 D HN 0.249 nan 8.370 nan 0.000 0.587 237 I N -0.093 120.453 120.570 -0.040 0.000 2.194 237 I HA -0.253 3.915 4.170 -0.002 0.000 0.246 237 I C 1.945 178.097 176.117 0.058 0.000 1.093 237 I CA 1.303 62.602 61.300 -0.001 0.000 1.355 237 I CB -0.291 37.750 38.000 0.068 0.000 1.046 237 I HN 0.382 nan 8.210 nan 0.000 0.413 238 E N 0.806 121.031 120.200 0.041 0.000 2.118 238 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 238 E C 1.714 178.328 176.600 0.023 0.000 0.992 238 E CA 1.282 57.697 56.400 0.025 0.000 0.804 238 E CB -0.444 29.277 29.700 0.036 0.000 0.741 238 E HN 0.541 nan 8.360 nan 0.000 0.458 239 D N 0.463 120.883 120.400 0.034 0.000 2.117 239 D HA -0.107 4.531 4.640 -0.002 0.000 0.197 239 D C 2.161 178.545 176.300 0.139 0.000 0.987 239 D CA 0.715 54.751 54.000 0.059 0.000 0.829 239 D CB -0.138 40.693 40.800 0.052 0.000 0.961 239 D HN 0.033 nan 8.370 nan 0.000 0.460 240 V N 1.540 121.526 119.914 0.120 0.000 2.295 240 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 240 V C 2.573 178.798 176.094 0.217 0.000 1.049 240 V CA 1.069 63.475 62.300 0.176 0.000 1.024 240 V CB -0.374 31.477 31.823 0.048 0.000 0.648 240 V HN 0.188 nan 8.190 nan 0.000 0.447 241 I N -0.380 120.280 120.570 0.149 0.000 2.335 241 I HA -0.279 3.889 4.170 -0.002 0.000 0.251 241 I C 2.703 178.856 176.117 0.059 0.000 1.129 241 I CA 1.537 62.887 61.300 0.084 0.000 1.402 241 I CB -0.485 37.469 38.000 -0.076 0.000 1.069 241 I HN 0.251 nan 8.210 nan 0.000 0.424 242 R N -0.313 120.207 120.500 0.032 0.000 2.152 242 R HA -0.151 4.187 4.340 -0.002 0.000 0.232 242 R C 2.209 178.490 176.300 -0.033 0.000 1.117 242 R CA 0.979 57.067 56.100 -0.019 0.000 0.981 242 R CB -0.401 29.853 30.300 -0.076 0.000 0.870 242 R HN 0.549 nan 8.270 nan 0.000 0.451 243 H N 0.264 119.360 119.070 0.043 0.000 2.363 243 H HA -0.019 4.535 4.556 -0.002 0.000 0.301 243 H C 2.239 177.594 175.328 0.045 0.000 1.074 243 H CA 1.257 57.334 56.048 0.049 0.000 1.354 243 H CB 0.039 29.821 29.762 0.033 0.000 1.397 243 H HN 0.158 nan 8.280 nan 0.000 0.516 244 I N 1.087 121.728 120.570 0.118 0.000 2.179 244 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 244 I C 2.078 178.215 176.117 0.032 0.000 1.088 244 I CA 1.187 62.448 61.300 -0.064 0.000 1.357 244 I CB -0.186 37.656 38.000 -0.263 0.000 1.051 244 I HN 0.095 nan 8.210 nan 0.000 0.409 245 D N -0.166 120.318 120.400 0.139 0.000 2.116 245 D HA -0.274 4.365 4.640 -0.002 0.000 0.193 245 D C 2.021 178.401 176.300 0.133 0.000 0.998 245 D CA 1.738 55.850 54.000 0.187 0.000 0.836 245 D CB -0.519 40.360 40.800 0.131 0.000 0.951 245 D HN 0.439 nan 8.370 nan 0.000 0.449 246 H N 0.179 119.264 119.070 0.024 0.000 2.321 246 H HA -0.005 4.549 4.556 -0.002 0.000 0.300 246 H C 2.163 177.505 175.328 0.024 0.000 1.087 246 H CA 1.324 57.377 56.048 0.008 0.000 1.319 246 H CB -0.305 29.438 29.762 -0.031 0.000 1.379 246 H HN 0.084 nan 8.280 nan 0.000 0.501 247 I N -0.753 119.848 120.570 0.052 0.000 2.286 247 I HA -0.321 3.847 4.170 -0.002 0.000 0.248 247 I C 2.432 178.540 176.117 -0.015 0.000 1.115 247 I CA 0.870 62.166 61.300 -0.007 0.000 1.392 247 I CB -0.341 37.663 38.000 0.006 0.000 1.065 247 I HN 0.402 nan 8.210 nan 0.000 0.418 248 C N 0.757 120.077 119.300 0.032 0.000 2.429 248 C HA -0.154 4.305 4.460 -0.002 0.000 0.277 248 C C 2.631 177.648 174.990 0.044 0.000 1.262 248 C CA 0.893 59.965 59.018 0.089 0.000 1.733 248 C CB -1.095 26.774 27.740 0.215 0.000 2.010 248 C HN 0.497 nan 8.230 nan 0.000 0.483 249 E N 0.395 120.591 120.200 -0.006 0.000 2.268 249 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 249 E C 1.695 178.244 176.600 -0.085 0.000 0.995 249 E CA 0.738 57.112 56.400 -0.043 0.000 0.836 249 E CB -0.102 29.555 29.700 -0.072 0.000 0.763 249 E HN 0.651 nan 8.360 nan 0.000 0.491 250 L N -0.758 120.389 121.223 -0.127 0.000 2.591 250 L HA 0.152 4.491 4.340 -0.002 0.000 0.228 250 L C 1.183 178.039 176.870 -0.024 0.000 1.133 250 L CA 0.382 55.164 54.840 -0.098 0.000 0.880 250 L CB 0.243 42.223 42.059 -0.132 0.000 1.033 250 L HN 0.314 nan 8.230 nan 0.000 0.450 251 G N -0.307 108.492 108.800 -0.002 0.000 2.138 251 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.193 251 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.193 251 G C 0.361 175.285 174.900 0.040 0.000 0.998 251 G CA -0.283 44.833 45.100 0.026 0.000 0.668 251 G HN 0.473 nan 8.290 nan 0.000 0.516 255 N N 0.667 119.370 118.700 0.004 0.000 2.197 255 N HA 0.294 5.032 4.740 -0.002 0.000 0.228 255 N C -0.731 174.679 175.510 -0.167 0.000 1.212 255 N CA -0.039 52.934 53.050 -0.128 0.000 0.883 255 N CB 1.053 39.497 38.487 -0.071 0.000 1.107 255 N HN 0.033 nan 8.380 nan 0.000 0.519 256 I N 0.291 120.797 120.570 -0.106 0.000 2.377 256 I HA 0.597 4.765 4.170 -0.002 0.000 0.293 256 I C 0.681 176.604 176.117 -0.323 0.000 0.987 256 I CA -0.658 60.517 61.300 -0.209 0.000 1.185 256 I CB 1.760 39.624 38.000 -0.227 0.000 1.341 256 I HN 0.004 nan 8.210 nan 0.000 0.455 257 G N 4.477 112.899 108.800 -0.630 0.000 3.086 257 G HA2 0.703 4.661 3.960 -0.002 0.000 0.282 257 G HA3 0.703 4.661 3.960 -0.002 0.000 0.282 257 G C -1.564 173.002 174.900 -0.556 0.000 1.343 257 G CA -0.409 44.212 45.100 -0.799 0.000 0.895 257 G HN 0.214 nan 8.290 nan 0.000 0.557 258 F N -0.252 119.740 119.950 0.071 0.000 2.480 258 F HA 0.699 5.225 4.527 -0.002 0.000 0.329 258 F C 0.711 176.569 175.800 0.098 0.000 1.091 258 F CA -1.471 56.587 58.000 0.098 0.000 0.972 258 F CB 2.488 41.648 39.000 0.267 0.000 1.150 258 F HN 0.589 nan 8.300 nan 0.000 0.467 259 G N 0.267 109.078 108.800 0.018 0.000 3.881 259 G HA2 0.326 4.285 3.960 -0.002 0.000 0.319 259 G HA3 0.326 4.285 3.960 -0.002 0.000 0.319 259 G C 0.559 175.220 174.900 -0.398 0.000 1.472 259 G CA -0.097 44.946 45.100 -0.095 0.000 0.851 259 G HN 0.703 nan 8.290 nan 0.000 0.495 260 S N 1.085 116.373 115.700 -0.687 0.000 2.374 260 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 260 S C 1.271 175.490 174.600 -0.636 0.000 1.037 260 S CA 1.426 58.910 58.200 -1.192 0.000 1.024 260 S CB -0.138 62.307 63.200 -1.257 0.000 0.861 260 S HN 0.744 nan 8.310 nan 0.000 0.456 261 D N -0.709 119.499 120.400 -0.320 0.000 2.907 261 D HA -0.144 4.495 4.640 -0.002 0.000 0.226 261 D C -0.963 175.309 176.300 -0.048 0.000 1.141 261 D CA 0.290 54.216 54.000 -0.123 0.000 0.779 261 D CB -2.144 38.606 40.800 -0.083 0.000 1.095 261 D HN 0.350 nan 8.370 nan 0.000 0.430 262 F N 0.883 120.815 119.950 -0.030 0.000 2.563 262 F HA 0.182 4.708 4.527 -0.002 0.000 0.363 262 F C 1.945 177.749 175.800 0.007 0.000 1.123 262 F CA 0.416 58.429 58.000 0.021 0.000 1.307 262 F CB 0.377 39.416 39.000 0.066 0.000 1.115 262 F HN 0.038 nan 8.300 nan 0.000 0.592 263 D N 0.924 121.493 120.400 0.281 0.000 2.792 263 D HA -0.168 4.470 4.640 -0.002 0.000 0.192 263 D C 1.196 177.554 176.300 0.098 0.000 1.007 263 D CA 1.393 55.489 54.000 0.159 0.000 1.020 263 D CB -1.274 39.612 40.800 0.144 0.000 1.089 263 D HN 0.790 nan 8.370 nan 0.000 0.438 264 G N 0.055 108.887 108.800 0.054 0.000 3.651 264 G HA2 0.474 4.433 3.960 -0.002 0.000 0.279 264 G HA3 0.474 4.433 3.960 -0.002 0.000 0.279 264 G C 0.395 175.307 174.900 0.020 0.000 1.024 264 G CA -0.184 44.904 45.100 -0.020 0.000 0.813 264 G HN 0.259 nan 8.290 nan 0.000 0.518 265 I N 1.952 122.517 120.570 -0.008 0.000 2.355 265 I HA 0.257 4.426 4.170 -0.002 0.000 0.288 265 I C -1.094 174.911 176.117 -0.187 0.000 0.999 265 I CA -2.188 59.034 61.300 -0.130 0.000 1.163 265 I CB 2.739 40.497 38.000 -0.403 0.000 1.316 265 I HN -0.059 nan 8.210 nan 0.000 0.454 266 P HA -0.018 nan 4.420 nan 0.000 0.216 266 P C -0.166 177.054 177.300 -0.133 0.000 1.153 266 P CA 1.285 64.341 63.100 -0.073 0.000 0.844 266 P CB 0.400 32.086 31.700 -0.022 0.000 0.787 267 D N -1.342 118.884 120.400 -0.290 0.000 2.575 267 D HA 0.325 4.964 4.640 -0.002 0.000 0.236 267 D C -0.614 175.460 176.300 -0.376 0.000 1.075 267 D CA -0.384 53.474 54.000 -0.236 0.000 0.860 267 D CB 1.579 42.265 40.800 -0.190 0.000 1.475 267 D HN 0.026 nan 8.370 nan 0.000 0.474 268 H N -0.875 118.103 119.070 -0.153 0.000 2.567 268 H HA 0.445 5.000 4.556 -0.002 0.000 0.345 268 H C -0.186 175.060 175.328 -0.137 0.000 1.169 268 H CA -0.671 55.302 56.048 -0.126 0.000 1.227 268 H CB 1.483 31.214 29.762 -0.051 0.000 1.607 268 H HN -0.048 nan 8.280 nan 0.000 0.534 269 V N 2.813 122.726 119.914 -0.001 0.000 2.508 269 V HA -0.014 4.104 4.120 -0.002 0.000 0.281 269 V C 0.482 176.535 176.094 -0.069 0.000 1.041 269 V CA -0.407 61.847 62.300 -0.077 0.000 1.016 269 V CB 0.618 32.343 31.823 -0.163 0.000 0.984 269 V HN 0.628 nan 8.190 nan 0.000 0.478 270 K N 3.963 124.323 120.400 -0.067 0.000 2.453 270 K HA 0.214 4.533 4.320 -0.002 0.000 0.280 270 K C 1.119 177.660 176.600 -0.098 0.000 1.045 270 K CA 1.021 57.267 56.287 -0.068 0.000 1.059 270 K CB -0.172 32.299 32.500 -0.049 0.000 0.901 270 K HN 1.098 nan 8.250 nan 0.000 0.475 271 G N 3.458 112.187 108.800 -0.119 0.000 2.194 271 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.236 271 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.236 271 G C 0.211 174.981 174.900 -0.216 0.000 0.987 271 G CA 0.110 45.127 45.100 -0.140 0.000 0.635 271 G HN 0.592 nan 8.290 nan 0.000 0.520 272 L N 0.560 121.642 121.223 -0.235 0.000 3.083 272 L HA 0.368 4.706 4.340 -0.002 0.000 0.286 272 L C 1.315 178.159 176.870 -0.042 0.000 1.307 272 L CA -0.292 54.387 54.840 -0.268 0.000 0.897 272 L CB 0.769 42.507 42.059 -0.535 0.000 1.306 272 L HN 0.123 nan 8.230 nan 0.000 0.569 273 E N -0.206 119.835 120.200 -0.265 0.000 2.274 273 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 273 E C -0.215 176.049 176.600 -0.560 0.000 0.996 273 E CA 0.767 56.879 56.400 -0.481 0.000 0.840 273 E CB 0.118 29.558 29.700 -0.433 0.000 0.772 273 E HN 0.674 nan 8.360 nan 0.000 0.491 274 H N -5.585 113.172 119.070 -0.522 0.000 2.950 274 H HA 0.580 5.135 4.556 -0.002 0.000 0.307 274 H C 0.257 175.071 175.328 -0.857 0.000 1.403 274 H CA -0.396 55.049 56.048 -1.004 0.000 1.145 274 H CB 0.495 29.910 29.762 -0.578 0.000 1.844 274 H HN -0.155 nan 8.280 nan 0.000 0.515 275 A N 0.407 122.854 122.820 -0.622 0.000 2.076 275 A HA -0.000 4.318 4.320 -0.002 0.000 0.220 275 A C 2.191 179.901 177.584 0.210 0.000 1.160 275 A CA 1.770 53.834 52.037 0.045 0.000 0.653 275 A CB -1.489 17.631 19.000 0.200 0.000 0.801 275 A HN 0.944 nan 8.150 nan 0.000 0.455 276 G N -0.733 108.232 108.800 0.274 0.000 2.534 276 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.217 276 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.217 276 G C 1.269 176.190 174.900 0.035 0.000 1.128 276 G CA 0.506 45.736 45.100 0.216 0.000 0.784 276 G HN 0.416 nan 8.290 nan 0.000 0.542 277 K N 0.007 120.286 120.400 -0.202 0.000 2.444 277 K HA 0.140 4.459 4.320 -0.002 0.000 0.193 277 K C 1.299 177.880 176.600 -0.032 0.000 1.024 277 K CA -0.394 55.772 56.287 -0.202 0.000 1.077 277 K CB -0.150 32.115 32.500 -0.393 0.000 0.833 277 K HN 0.349 nan 8.250 nan 0.000 0.517 278 Y N 2.392 122.718 120.300 0.042 0.000 2.128 278 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 278 Y C 2.327 178.309 175.900 0.137 0.000 1.154 278 Y CA 1.617 59.794 58.100 0.128 0.000 1.149 278 Y CB 0.130 38.694 38.460 0.172 0.000 0.976 278 Y HN 0.118 nan 8.280 nan 0.000 0.505 279 Q N -0.247 119.716 119.800 0.271 0.000 2.167 279 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 279 Q C 1.823 177.898 176.000 0.126 0.000 0.970 279 Q CA 0.951 56.861 55.803 0.179 0.000 0.855 279 Q CB -0.459 28.350 28.738 0.118 0.000 0.911 279 Q HN 0.520 nan 8.270 nan 0.000 0.438 280 N N 0.579 119.339 118.700 0.101 0.000 2.120 280 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 280 N C 1.501 177.065 175.510 0.091 0.000 1.024 280 N CA 0.786 53.875 53.050 0.064 0.000 0.852 280 N CB -0.486 38.013 38.487 0.020 0.000 1.003 280 N HN 0.189 nan 8.380 nan 0.000 0.424 281 F N 1.925 121.837 119.950 -0.064 0.000 2.102 281 F HA -0.049 4.476 4.527 -0.002 0.000 0.298 281 F C 2.046 177.848 175.800 0.005 0.000 1.105 281 F CA 1.067 58.997 58.000 -0.116 0.000 1.239 281 F CB -0.563 38.254 39.000 -0.305 0.000 0.991 281 F HN -0.053 nan 8.300 nan 0.000 0.474 282 L N 0.426 121.608 121.223 -0.069 0.000 2.083 282 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 282 L C 2.584 179.431 176.870 -0.037 0.000 1.083 282 L CA 1.942 56.731 54.840 -0.084 0.000 0.752 282 L CB -1.096 41.027 42.059 0.107 0.000 0.899 282 L HN 0.360 nan 8.230 nan 0.000 0.433 283 E N -0.061 120.142 120.200 0.006 0.000 2.072 283 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 283 E C 1.886 178.496 176.600 0.018 0.000 0.985 283 E CA 1.883 58.296 56.400 0.021 0.000 0.801 283 E CB -0.356 29.361 29.700 0.029 0.000 0.750 283 E HN 0.299 nan 8.360 nan 0.000 0.452 284 T N 1.425 115.983 114.554 0.007 0.000 2.708 284 T HA -0.144 4.204 4.350 -0.002 0.000 0.266 284 T C 1.750 176.510 174.700 0.100 0.000 1.037 284 T CA 1.229 63.356 62.100 0.046 0.000 1.146 284 T CB -0.340 68.561 68.868 0.055 0.000 0.865 284 T HN 0.076 nan 8.240 nan 0.000 0.435 285 L N 1.668 122.866 121.223 -0.040 0.000 2.042 285 L HA 0.040 4.378 4.340 -0.002 0.000 0.210 285 L C 2.542 179.563 176.870 0.253 0.000 1.076 285 L CA 1.784 56.665 54.840 0.068 0.000 0.749 285 L CB -1.269 40.677 42.059 -0.188 0.000 0.893 285 L HN 0.357 nan 8.230 nan 0.000 0.432 286 G N -1.388 107.492 108.800 0.133 0.000 2.586 286 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.215 286 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.215 286 G C 1.514 176.459 174.900 0.075 0.000 1.128 286 G CA 0.444 45.617 45.100 0.122 0.000 0.774 286 G HN 0.439 nan 8.290 nan 0.000 0.543 287 K N -0.502 119.927 120.400 0.048 0.000 2.393 287 K HA 0.124 4.443 4.320 -0.002 0.000 0.193 287 K C 1.180 177.609 176.600 -0.285 0.000 1.026 287 K CA 0.222 56.439 56.287 -0.118 0.000 1.064 287 K CB 0.163 32.558 32.500 -0.175 0.000 0.833 287 K HN 0.395 nan 8.250 nan 0.000 0.521 288 H N -1.497 117.558 119.070 -0.024 0.000 3.058 288 H HA 0.153 4.708 4.556 -0.002 0.000 0.258 288 H C -0.309 174.720 175.328 -0.498 0.000 1.015 288 H CA 0.293 56.206 56.048 -0.225 0.000 1.210 288 H CB 0.748 30.393 29.762 -0.194 0.000 1.481 288 H HN -0.020 nan 8.280 nan 0.000 0.492 289 Y N 0.942 121.347 120.300 0.174 0.000 2.524 289 Y HA 0.187 4.736 4.550 -0.002 0.000 0.347 289 Y C 0.607 176.539 175.900 0.053 0.000 1.005 289 Y CA -1.164 57.014 58.100 0.130 0.000 1.025 289 Y CB 1.327 39.916 38.460 0.214 0.000 1.275 289 Y HN -0.082 nan 8.280 nan 0.000 0.460 290 T N -1.679 112.969 114.554 0.157 0.000 2.802 290 T HA 0.119 4.468 4.350 -0.002 0.000 0.305 290 T C 1.027 175.762 174.700 0.059 0.000 1.053 290 T CA -0.514 61.630 62.100 0.074 0.000 1.058 290 T CB 0.833 69.723 68.868 0.037 0.000 0.988 290 T HN 0.600 nan 8.240 nan 0.000 0.539 291 K N 0.287 120.706 120.400 0.032 0.000 2.097 291 K HA -0.057 4.261 4.320 -0.002 0.000 0.206 291 K C 2.274 178.863 176.600 -0.017 0.000 1.049 291 K CA 1.470 57.768 56.287 0.018 0.000 0.933 291 K CB -0.435 32.076 32.500 0.018 0.000 0.717 291 K HN 0.838 nan 8.250 nan 0.000 0.442 292 E N 1.141 121.325 120.200 -0.026 0.000 2.085 292 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 292 E C 1.371 177.892 176.600 -0.132 0.000 0.994 292 E CA 1.787 58.154 56.400 -0.055 0.000 0.801 292 E CB 0.018 29.696 29.700 -0.036 0.000 0.743 292 E HN 0.408 nan 8.360 nan 0.000 0.453 293 E N -0.540 119.566 120.200 -0.156 0.000 2.072 293 E HA -0.102 4.246 4.350 -0.002 0.000 0.190 293 E C 2.216 178.384 176.600 -0.720 0.000 0.982 293 E CA 1.173 57.335 56.400 -0.397 0.000 0.803 293 E CB 0.013 29.589 29.700 -0.205 0.000 0.755 293 E HN 0.125 nan 8.360 nan 0.000 0.453 294 V N 1.779 121.500 119.914 -0.321 0.000 2.343 294 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 294 V C 2.380 178.408 176.094 -0.109 0.000 1.051 294 V CA 2.070 64.286 62.300 -0.140 0.000 1.036 294 V CB -0.468 31.402 31.823 0.078 0.000 0.654 294 V HN 0.306 nan 8.190 nan 0.000 0.451 295 E N 0.283 120.420 120.200 -0.105 0.000 2.153 295 E HA -0.173 4.175 4.350 -0.002 0.000 0.194 295 E C 2.243 178.780 176.600 -0.106 0.000 0.988 295 E CA 1.244 57.611 56.400 -0.055 0.000 0.811 295 E CB -0.369 29.309 29.700 -0.036 0.000 0.746 295 E HN 0.596 nan 8.360 nan 0.000 0.466 296 G N 0.480 109.133 108.800 -0.245 0.000 2.433 296 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 296 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 296 G C 1.143 175.929 174.900 -0.190 0.000 1.186 296 G CA 0.824 45.773 45.100 -0.250 0.000 0.779 296 G HN 0.236 nan 8.290 nan 0.000 0.543 297 F N 1.850 121.663 119.950 -0.228 0.000 2.134 297 F HA 0.097 4.622 4.527 -0.002 0.000 0.299 297 F C 2.998 178.393 175.800 -0.675 0.000 1.097 297 F CA 0.291 57.992 58.000 -0.499 0.000 1.264 297 F CB -1.054 37.661 39.000 -0.474 0.000 1.001 297 F HN 0.269 nan 8.300 nan 0.000 0.479 298 A N -0.736 122.028 122.820 -0.094 0.000 1.929 298 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 298 A C 2.059 179.665 177.584 0.036 0.000 1.176 298 A CA 2.465 54.555 52.037 0.089 0.000 0.628 298 A CB -0.581 18.565 19.000 0.243 0.000 0.816 298 A HN 0.426 nan 8.150 nan 0.000 0.444 299 S N -3.259 112.458 115.700 0.027 0.000 2.462 299 S HA 0.106 4.574 4.470 -0.002 0.000 0.269 299 S C 1.543 176.216 174.600 0.122 0.000 1.005 299 S CA 0.467 58.717 58.200 0.082 0.000 1.260 299 S CB -0.534 62.716 63.200 0.083 0.000 0.990 299 S HN 0.418 nan 8.310 nan 0.000 0.477 300 R N 1.792 122.329 120.500 0.063 0.000 2.092 300 R HA 0.048 4.386 4.340 -0.002 0.000 0.231 300 R C 1.496 177.854 176.300 0.096 0.000 1.119 300 R CA 1.732 57.870 56.100 0.064 0.000 0.970 300 R CB -0.356 29.951 30.300 0.013 0.000 0.864 300 R HN 0.412 nan 8.270 nan 0.000 0.440 301 N N 0.399 119.150 118.700 0.084 0.000 2.069 301 N HA -0.208 4.531 4.740 -0.002 0.000 0.191 301 N C 1.484 177.140 175.510 0.243 0.000 1.031 301 N CA 1.342 54.475 53.050 0.139 0.000 0.852 301 N CB -0.543 37.962 38.487 0.031 0.000 1.018 301 N HN 0.180 nan 8.380 nan 0.000 0.423 302 F N 1.733 121.723 119.950 0.066 0.000 2.075 302 F HA -0.056 4.470 4.527 -0.002 0.000 0.297 302 F C 2.103 177.982 175.800 0.132 0.000 1.113 302 F CA 1.092 59.162 58.000 0.117 0.000 1.218 302 F CB -0.317 38.770 39.000 0.145 0.000 0.984 302 F HN -0.060 nan 8.300 nan 0.000 0.472 303 L N 0.263 121.669 121.223 0.305 0.000 2.187 303 L HA -0.270 4.068 4.340 -0.002 0.000 0.213 303 L C 1.643 178.526 176.870 0.020 0.000 1.100 303 L CA 1.074 56.011 54.840 0.160 0.000 0.765 303 L CB -0.809 41.352 42.059 0.171 0.000 0.904 303 L HN 0.197 nan 8.230 nan 0.000 0.437 304 N N -0.997 117.728 118.700 0.042 0.000 2.515 304 N HA -0.079 4.660 4.740 -0.002 0.000 0.185 304 N C 0.723 176.086 175.510 -0.246 0.000 1.109 304 N CA 0.766 53.773 53.050 -0.072 0.000 0.903 304 N CB -0.019 38.436 38.487 -0.053 0.000 0.969 304 N HN 0.432 nan 8.380 nan 0.000 0.450 305 H N -0.965 117.989 119.070 -0.193 0.000 2.567 305 H HA 0.328 4.882 4.556 -0.002 0.000 0.267 305 H C -0.148 174.946 175.328 -0.390 0.000 1.148 305 H CA -0.376 55.546 56.048 -0.210 0.000 1.031 305 H CB 0.340 30.023 29.762 -0.132 0.000 1.691 305 H HN -0.041 nan 8.280 nan 0.000 0.588 306 L N 2.247 123.207 121.223 -0.439 0.000 2.490 306 L HA 0.145 4.484 4.340 -0.002 0.000 0.274 306 L C -1.890 174.481 176.870 -0.831 0.000 1.201 306 L CA -1.815 52.539 54.840 -0.809 0.000 0.869 306 L CB 0.213 41.921 42.059 -0.585 0.000 1.123 306 L HN 0.007 nan 8.230 nan 0.000 0.484 307 P HA 0.126 nan 4.420 nan 0.000 0.265 307 P C -0.689 176.157 177.300 -0.757 0.000 1.193 307 P CA 0.247 62.508 63.100 -1.398 0.000 0.765 307 P CB 0.721 31.320 31.700 -1.836 0.000 0.823 308 K N 0.000 120.127 120.400 -0.454 0.000 2.780 308 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 308 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 308 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543