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_B 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 0.000 177.610 177.584 0.043 0.000 1.274 0 A CA 0.000 52.059 52.037 0.036 0.000 0.836 0 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 V N 2.860 122.777 119.914 0.006 0.000 2.540 3 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 3 V C 0.064 176.130 176.094 -0.048 0.000 1.035 3 V CA -0.733 61.546 62.300 -0.035 0.000 0.873 3 V CB 2.152 33.809 31.823 -0.277 0.000 0.992 3 V HN 0.509 nan 8.190 nan 0.000 0.428 4 I N 3.483 124.041 120.570 -0.020 0.000 2.339 4 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 4 I C -0.690 175.401 176.117 -0.043 0.000 0.994 4 I CA -0.114 61.142 61.300 -0.074 0.000 1.191 4 I CB 1.584 39.493 38.000 -0.150 0.000 1.343 4 I HN 0.670 nan 8.210 nan 0.000 0.458 5 D N 3.348 123.711 120.400 -0.061 0.000 2.502 5 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 5 D C 0.837 177.064 176.300 -0.122 0.000 1.092 5 D CA -0.447 53.557 54.000 0.006 0.000 0.839 5 D CB 1.514 42.380 40.800 0.110 0.000 1.264 5 D HN 0.607 nan 8.370 nan 0.000 0.511 6 T N 0.277 114.721 114.554 -0.183 0.000 3.129 6 T HA 0.099 4.449 4.350 -0.000 0.000 0.251 6 T C 0.304 174.937 174.700 -0.113 0.000 1.117 6 T CA 0.231 62.171 62.100 -0.266 0.000 1.034 6 T CB -0.223 68.320 68.868 -0.541 0.000 0.968 6 T HN 0.468 nan 8.240 nan 0.000 0.526 7 H N 0.092 119.017 119.070 -0.242 0.000 3.235 7 H HA 0.486 5.042 4.556 -0.000 0.000 0.324 7 H C -0.960 174.208 175.328 -0.266 0.000 1.059 7 H CA -1.279 54.594 56.048 -0.292 0.000 1.497 7 H CB 0.857 30.346 29.762 -0.456 0.000 1.986 7 H HN 0.500 nan 8.280 nan 0.000 0.444 8 C N 2.370 121.411 119.300 -0.432 0.000 3.154 8 C HA 0.575 5.035 4.460 -0.000 0.000 0.312 8 C C -0.105 174.730 174.990 -0.258 0.000 1.349 8 C CA -0.707 58.168 59.018 -0.237 0.000 1.518 8 C CB 2.079 29.732 27.740 -0.145 0.000 1.934 8 C HN 0.819 nan 8.230 nan 0.000 0.462 9 D N 0.187 120.552 120.400 -0.059 0.000 2.501 9 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 9 D C 1.699 178.102 176.300 0.172 0.000 1.198 9 D CA 0.645 54.658 54.000 0.022 0.000 0.830 9 D CB 0.860 41.663 40.800 0.005 0.000 1.014 9 D HN 0.780 nan 8.370 nan 0.000 0.496 10 A N 0.122 123.058 122.820 0.193 0.000 1.948 10 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 10 A C 2.140 179.892 177.584 0.279 0.000 1.177 10 A CA 1.009 53.221 52.037 0.292 0.000 0.636 10 A CB -0.423 18.843 19.000 0.442 0.000 0.815 10 A HN 0.336 nan 8.150 nan 0.000 0.449 11 L N -2.447 118.943 121.223 0.278 0.000 2.056 11 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 11 L C 2.588 179.552 176.870 0.156 0.000 1.078 11 L CA 1.784 56.729 54.840 0.176 0.000 0.749 11 L CB -0.747 41.401 42.059 0.149 0.000 0.901 11 L HN 0.605 nan 8.230 nan 0.000 0.433 12 Y N 1.068 121.422 120.300 0.090 0.000 2.145 12 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 12 Y C 2.690 178.647 175.900 0.094 0.000 1.145 12 Y CA 1.577 59.729 58.100 0.087 0.000 1.148 12 Y CB 0.040 38.589 38.460 0.148 0.000 0.981 12 Y HN -0.053 nan 8.280 nan 0.000 0.507 13 K N 0.379 120.979 120.400 0.333 0.000 2.026 13 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 13 K C 2.147 178.875 176.600 0.213 0.000 1.048 13 K CA 1.676 58.128 56.287 0.274 0.000 0.929 13 K CB -0.711 31.952 32.500 0.272 0.000 0.713 13 K HN 0.422 nan 8.250 nan 0.000 0.439 14 L N 1.050 122.372 121.223 0.164 0.000 2.012 14 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 14 L C 2.929 179.750 176.870 -0.082 0.000 1.073 14 L CA 1.502 56.383 54.840 0.068 0.000 0.748 14 L CB -0.440 41.598 42.059 -0.036 0.000 0.891 14 L HN 0.344 nan 8.230 nan 0.000 0.431 15 Q N -0.149 119.582 119.800 -0.115 0.000 2.084 15 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 15 Q C 2.250 178.124 176.000 -0.211 0.000 0.978 15 Q CA 1.739 57.435 55.803 -0.177 0.000 0.844 15 Q CB -0.090 28.537 28.738 -0.185 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.426 16 A N 0.296 122.967 122.820 -0.248 0.000 1.972 16 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 16 A C 2.173 179.646 177.584 -0.185 0.000 1.169 16 A CA 1.396 53.295 52.037 -0.230 0.000 0.635 16 A CB -1.028 17.817 19.000 -0.258 0.000 0.810 16 A HN 0.592 nan 8.150 nan 0.000 0.446 17 G N -1.315 107.351 108.800 -0.223 0.000 2.559 17 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 17 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 17 G C 0.730 175.354 174.900 -0.460 0.000 1.126 17 G CA 0.678 45.403 45.100 -0.626 0.000 0.778 17 G HN 0.447 nan 8.290 nan 0.000 0.543 18 K N -1.482 118.751 120.400 -0.279 0.000 3.077 18 K HA -0.176 4.144 4.320 -0.000 0.000 0.264 18 K C 1.397 177.887 176.600 -0.183 0.000 1.008 18 K CA 0.991 57.157 56.287 -0.202 0.000 0.740 18 K CB -1.592 30.808 32.500 -0.167 0.000 1.273 18 K HN 1.079 nan 8.250 nan 0.000 0.477 19 G N -1.339 107.347 108.800 -0.190 0.000 2.217 19 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.246 19 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.246 19 G C 0.918 175.751 174.900 -0.111 0.000 0.990 19 G CA 0.522 45.558 45.100 -0.106 0.000 0.627 19 G HN 0.295 nan 8.290 nan 0.000 0.522 20 K N -0.083 120.168 120.400 -0.249 0.000 2.217 20 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 20 K C 0.703 177.263 176.600 -0.067 0.000 1.051 20 K CA 0.711 56.864 56.287 -0.224 0.000 0.952 20 K CB -0.151 32.128 32.500 -0.369 0.000 0.736 20 K HN 0.618 nan 8.250 nan 0.000 0.453 21 Y N 0.793 121.101 120.300 0.013 0.000 2.341 21 Y HA 0.213 4.763 4.550 0.000 0.000 0.340 21 Y C 0.184 176.127 175.900 0.071 0.000 0.997 21 Y CA -1.080 57.040 58.100 0.035 0.000 1.149 21 Y CB 1.154 39.635 38.460 0.036 0.000 1.171 21 Y HN -0.256 nan 8.280 nan 0.000 0.494 22 T N 4.654 119.351 114.554 0.239 0.000 2.817 22 T HA 0.023 4.373 4.350 -0.000 0.000 0.293 22 T C 0.799 175.635 174.700 0.227 0.000 0.964 22 T CA -0.395 61.829 62.100 0.206 0.000 1.085 22 T CB 0.464 69.408 68.868 0.127 0.000 0.921 22 T HN 0.671 nan 8.240 nan 0.000 0.502 23 F N 2.506 122.530 119.950 0.124 0.000 2.269 23 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 23 F C 2.534 178.403 175.800 0.116 0.000 1.082 23 F CA 1.230 59.297 58.000 0.111 0.000 1.360 23 F CB 0.089 39.148 39.000 0.098 0.000 1.041 23 F HN 0.668 nan 8.300 nan 0.000 0.512 24 Q N 0.456 120.240 119.800 -0.028 0.000 2.061 24 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 24 Q C 0.343 176.297 176.000 -0.076 0.000 0.984 24 Q CA 2.115 57.879 55.803 -0.065 0.000 0.846 24 Q CB -0.061 28.682 28.738 0.008 0.000 0.902 24 Q HN 0.605 nan 8.270 nan 0.000 0.421 25 D N -1.972 118.392 120.400 -0.060 0.000 2.704 25 D HA 0.213 4.853 4.640 -0.000 0.000 0.291 25 D C -0.793 175.460 176.300 -0.079 0.000 1.610 25 D CA 0.083 54.035 54.000 -0.080 0.000 0.807 25 D CB -0.411 40.360 40.800 -0.048 0.000 1.233 25 D HN 0.307 nan 8.370 nan 0.000 0.445 26 A N 0.803 123.592 122.820 -0.052 0.000 2.548 26 A HA 0.195 4.515 4.320 -0.000 0.000 0.247 26 A C 1.153 178.655 177.584 -0.137 0.000 1.067 26 A CA 0.012 52.016 52.037 -0.056 0.000 0.757 26 A CB 0.294 19.283 19.000 -0.020 0.000 0.996 26 A HN 0.106 nan 8.150 nan 0.000 0.504 27 E N 1.569 121.691 120.200 -0.130 0.000 2.204 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 27 E C 1.313 177.802 176.600 -0.186 0.000 0.990 27 E CA 1.758 58.063 56.400 -0.158 0.000 0.821 27 E CB -0.001 29.635 29.700 -0.107 0.000 0.750 27 E HN 0.842 nan 8.360 nan 0.000 0.477 28 E N -0.225 119.823 120.200 -0.254 0.000 2.347 28 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 28 E C -0.158 176.273 176.600 -0.283 0.000 1.008 28 E CA 0.338 56.535 56.400 -0.338 0.000 0.852 28 E CB 0.147 29.396 29.700 -0.752 0.000 0.783 28 E HN 0.172 nan 8.360 nan 0.000 0.505 29 L N 1.522 122.605 121.223 -0.233 0.000 2.255 29 L HA 0.121 4.461 4.340 -0.000 0.000 0.289 29 L C 0.446 177.250 176.870 -0.111 0.000 1.046 29 L CA -0.438 54.335 54.840 -0.111 0.000 0.816 29 L CB 1.268 43.309 42.059 -0.030 0.000 1.197 29 L HN -0.094 nan 8.230 nan 0.000 0.427 30 D N 1.813 122.176 120.400 -0.062 0.000 2.182 30 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 30 D C 0.512 176.684 176.300 -0.213 0.000 0.986 30 D CA 1.244 55.149 54.000 -0.159 0.000 0.847 30 D CB 0.243 41.009 40.800 -0.057 0.000 0.942 30 D HN 0.143 nan 8.370 nan 0.000 0.467 31 V N 2.443 122.333 119.914 -0.041 0.000 2.275 31 V HA 0.231 4.351 4.120 -0.000 0.000 0.272 31 V C -0.179 175.976 176.094 0.101 0.000 1.028 31 V CA -0.756 61.566 62.300 0.037 0.000 0.810 31 V CB 0.848 32.743 31.823 0.120 0.000 1.043 31 V HN 0.167 nan 8.190 nan 0.000 0.453 32 N N 2.715 121.360 118.700 -0.092 0.000 2.545 32 N HA 0.405 5.145 4.740 -0.000 0.000 0.289 32 N C 0.476 175.721 175.510 -0.442 0.000 1.279 32 N CA -1.005 51.836 53.050 -0.348 0.000 0.824 32 N CB 0.877 39.193 38.487 -0.283 0.000 1.395 32 N HN 0.156 nan 8.380 nan 0.000 0.526 33 F N 0.432 119.808 119.950 -0.957 0.000 2.069 33 F HA -0.070 4.457 4.527 0.000 0.000 0.298 33 F C 1.725 177.381 175.800 -0.239 0.000 1.113 33 F CA 1.818 59.484 58.000 -0.556 0.000 1.214 33 F CB -0.220 38.489 39.000 -0.485 0.000 0.978 33 F HN 0.666 nan 8.300 nan 0.000 0.474 34 E N -0.241 119.787 120.200 -0.286 0.000 2.110 34 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 34 E C 2.302 178.747 176.600 -0.258 0.000 0.988 34 E CA 1.248 57.468 56.400 -0.301 0.000 0.804 34 E CB -0.207 29.398 29.700 -0.158 0.000 0.745 34 E HN 0.477 nan 8.360 nan 0.000 0.458 35 R N 0.280 120.650 120.500 -0.217 0.000 2.115 35 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 35 R C 2.409 178.662 176.300 -0.079 0.000 1.100 35 R CA 0.530 56.549 56.100 -0.135 0.000 0.980 35 R CB -0.095 30.108 30.300 -0.161 0.000 0.875 35 R HN 0.161 nan 8.270 nan 0.000 0.445 36 L N 0.432 121.590 121.223 -0.108 0.000 2.093 36 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 36 L C 2.167 178.972 176.870 -0.108 0.000 1.085 36 L CA 0.803 55.616 54.840 -0.045 0.000 0.755 36 L CB -0.336 41.742 42.059 0.031 0.000 0.904 36 L HN 0.154 nan 8.230 nan 0.000 0.435 37 I N 0.200 120.613 120.570 -0.262 0.000 2.142 37 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 37 I C 2.462 178.512 176.117 -0.111 0.000 1.078 37 I CA 1.654 62.810 61.300 -0.240 0.000 1.343 37 I CB -1.115 36.660 38.000 -0.375 0.000 1.046 37 I HN 0.362 nan 8.210 nan 0.000 0.405 38 E N 0.992 121.138 120.200 -0.090 0.000 2.110 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 38 E C 2.223 178.842 176.600 0.032 0.000 0.988 38 E CA 1.314 57.701 56.400 -0.022 0.000 0.804 38 E CB -0.166 29.534 29.700 -0.001 0.000 0.745 38 E HN 0.496 nan 8.360 nan 0.000 0.458 39 A N 1.056 123.908 122.820 0.053 0.000 2.067 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 39 A C 0.487 178.107 177.584 0.061 0.000 1.158 39 A CA 0.657 52.765 52.037 0.120 0.000 0.661 39 A CB -0.272 18.823 19.000 0.157 0.000 0.801 39 A HN 0.134 nan 8.150 nan 0.000 0.452 43 L N 1.211 122.481 121.223 0.078 0.000 2.543 43 L HA 0.731 5.071 4.340 -0.000 0.000 0.265 43 L C -1.304 175.603 176.870 0.061 0.000 0.945 43 L CA -0.037 54.869 54.840 0.109 0.000 0.869 43 L CB 1.596 43.721 42.059 0.110 0.000 1.294 43 L HN 0.246 nan 8.230 nan 0.000 0.405 44 Q N 2.764 122.639 119.800 0.126 0.000 2.333 44 Q HA 0.765 5.105 4.340 -0.000 0.000 0.267 44 Q C -0.506 175.505 176.000 0.019 0.000 1.012 44 Q CA -0.195 55.614 55.803 0.010 0.000 0.824 44 Q CB 2.142 30.862 28.738 -0.031 0.000 1.290 44 Q HN 0.887 nan 8.270 nan 0.000 0.449 45 G N 3.057 111.790 108.800 -0.112 0.000 2.339 45 G HA2 0.499 4.459 3.960 -0.000 0.000 0.287 45 G HA3 0.499 4.459 3.960 -0.000 0.000 0.287 45 G C -1.192 173.562 174.900 -0.243 0.000 1.163 45 G CA -0.314 44.750 45.100 -0.059 0.000 0.872 45 G HN 0.510 nan 8.290 nan 0.000 0.464 46 F N 1.961 121.881 119.950 -0.050 0.000 2.361 46 F HA 0.521 5.048 4.527 -0.000 0.000 0.364 46 F C 0.811 176.501 175.800 -0.184 0.000 1.117 46 F CA -0.751 57.199 58.000 -0.083 0.000 1.071 46 F CB 1.794 40.823 39.000 0.049 0.000 1.188 46 F HN 0.610 nan 8.300 nan 0.000 0.464 47 A N 4.908 127.631 122.820 -0.161 0.000 2.401 47 A HA 0.556 4.876 4.320 -0.000 0.000 0.259 47 A C -0.083 177.502 177.584 0.002 0.000 1.103 47 A CA -0.393 51.548 52.037 -0.161 0.000 0.789 47 A CB 0.011 18.755 19.000 -0.427 0.000 1.035 47 A HN 0.740 nan 8.150 nan 0.000 0.491 48 I N 2.414 123.005 120.570 0.034 0.000 2.337 48 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 48 I C -0.593 175.621 176.117 0.161 0.000 1.046 48 I CA 0.295 61.633 61.300 0.064 0.000 1.324 48 I CB 0.288 38.296 38.000 0.014 0.000 1.409 48 I HN 0.607 nan 8.210 nan 0.000 0.494 49 F N 7.735 127.679 119.950 -0.009 0.000 2.605 49 F HA 0.582 5.109 4.527 0.000 0.000 0.320 49 F C -1.724 174.096 175.800 0.032 0.000 1.159 49 F CA -0.610 57.358 58.000 -0.053 0.000 0.999 49 F CB 1.226 40.130 39.000 -0.159 0.000 1.258 49 F HN 0.131 nan 8.300 nan 0.000 0.464 50 L N 4.680 125.387 121.223 -0.860 0.000 2.334 50 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 50 L C -0.018 176.320 176.870 -0.886 0.000 1.014 50 L CA -1.117 53.383 54.840 -0.567 0.000 0.815 50 L CB 1.389 43.267 42.059 -0.302 0.000 1.268 50 L HN 0.559 nan 8.230 nan 0.000 0.428 51 D N 1.934 122.152 120.400 -0.302 0.000 2.548 51 D HA -0.103 4.537 4.640 -0.000 0.000 0.231 51 D C 1.047 177.217 176.300 -0.217 0.000 1.142 51 D CA 0.386 54.282 54.000 -0.173 0.000 0.866 51 D CB 1.139 41.965 40.800 0.043 0.000 1.190 51 D HN 0.739 nan 8.370 nan 0.000 0.469 52 E N 2.116 122.242 120.200 -0.124 0.000 2.265 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 52 E C 0.402 177.025 176.600 0.039 0.000 0.996 52 E CA 0.904 57.312 56.400 0.012 0.000 0.832 52 E CB 0.112 29.943 29.700 0.219 0.000 0.756 52 E HN 0.318 nan 8.360 nan 0.000 0.491 53 D N 0.787 121.211 120.400 0.039 0.000 2.347 53 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 53 D C 0.437 176.758 176.300 0.034 0.000 0.976 53 D CA 0.209 54.238 54.000 0.048 0.000 0.884 53 D CB 0.075 40.909 40.800 0.057 0.000 0.915 53 D HN 0.202 nan 8.370 nan 0.000 0.526 54 I N 2.953 123.529 120.570 0.009 0.000 2.662 54 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 54 I C -1.988 174.160 176.117 0.052 0.000 1.161 54 I CA -1.801 59.513 61.300 0.024 0.000 1.415 54 I CB -0.395 37.599 38.000 -0.010 0.000 1.385 54 I HN -0.273 nan 8.210 nan 0.000 0.552 55 P HA 0.033 nan 4.420 nan 0.000 0.269 55 P C 1.267 178.582 177.300 0.024 0.000 1.209 55 P CA -0.183 62.952 63.100 0.058 0.000 0.776 55 P CB 0.827 32.575 31.700 0.079 0.000 0.876 56 V N 2.515 122.429 119.914 -0.000 0.000 2.380 56 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 56 V C 2.127 178.203 176.094 -0.030 0.000 1.063 56 V CA 2.276 64.576 62.300 0.001 0.000 1.055 56 V CB -1.080 30.742 31.823 -0.000 0.000 0.657 56 V HN 0.735 nan 8.190 nan 0.000 0.455 57 E N -0.965 119.158 120.200 -0.129 0.000 2.482 57 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 57 E C 1.275 177.723 176.600 -0.254 0.000 1.047 57 E CA 1.083 57.356 56.400 -0.211 0.000 0.869 57 E CB -0.249 29.267 29.700 -0.307 0.000 0.836 57 E HN 0.721 nan 8.360 nan 0.000 0.520 58 H N 0.476 119.573 119.070 0.046 0.000 2.827 58 H HA 0.292 4.848 4.556 -0.000 0.000 0.269 58 H C 1.292 176.648 175.328 0.047 0.000 1.031 58 H CA -0.124 55.948 56.048 0.040 0.000 1.202 58 H CB 0.610 30.377 29.762 0.009 0.000 1.511 58 H HN 0.136 nan 8.280 nan 0.000 0.517 59 K N 0.587 121.078 120.400 0.152 0.000 2.063 59 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 59 K C 1.953 178.652 176.600 0.165 0.000 1.048 59 K CA 1.224 57.583 56.287 0.121 0.000 0.928 59 K CB 0.050 32.611 32.500 0.102 0.000 0.713 59 K HN 0.342 nan 8.250 nan 0.000 0.442 60 W N 2.529 123.844 121.300 0.024 0.000 2.355 60 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 60 W C 1.871 178.403 176.519 0.021 0.000 1.206 60 W CA 1.293 58.651 57.345 0.022 0.000 1.284 60 W CB -0.009 29.465 29.460 0.022 0.000 1.145 60 W HN 0.010 nan 8.180 nan 0.000 0.502 61 K N 0.727 121.118 120.400 -0.014 0.000 2.057 61 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 61 K C 2.025 178.521 176.600 -0.174 0.000 1.049 61 K CA 1.386 57.593 56.287 -0.133 0.000 0.931 61 K CB -0.212 32.304 32.500 0.027 0.000 0.714 61 K HN -0.117 nan 8.250 nan 0.000 0.440 62 K N 0.070 120.411 120.400 -0.098 0.000 2.217 62 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 62 K C 1.927 178.436 176.600 -0.152 0.000 1.051 62 K CA 1.038 57.257 56.287 -0.113 0.000 0.952 62 K CB -0.030 32.425 32.500 -0.076 0.000 0.736 62 K HN 0.245 nan 8.250 nan 0.000 0.453 63 A N 0.755 123.462 122.820 -0.189 0.000 1.898 63 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 63 A C 2.402 179.794 177.584 -0.319 0.000 1.183 63 A CA 0.959 52.870 52.037 -0.210 0.000 0.622 63 A CB -0.489 18.416 19.000 -0.159 0.000 0.824 63 A HN 0.025 nan 8.150 nan 0.000 0.444 64 V N 0.278 119.877 119.914 -0.525 0.000 2.392 64 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 64 V C 2.470 178.403 176.094 -0.268 0.000 1.059 64 V CA 2.350 64.354 62.300 -0.494 0.000 1.051 64 V CB -0.733 30.704 31.823 -0.643 0.000 0.658 64 V HN 0.750 nan 8.190 nan 0.000 0.455 65 E N -0.259 119.807 120.200 -0.223 0.000 2.058 65 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 65 E C 2.328 178.857 176.600 -0.118 0.000 0.997 65 E CA 1.737 58.049 56.400 -0.147 0.000 0.801 65 E CB -0.073 29.545 29.700 -0.137 0.000 0.746 65 E HN 0.682 nan 8.360 nan 0.000 0.450 66 Q N -0.307 119.420 119.800 -0.121 0.000 2.079 66 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 66 Q C 2.370 178.331 176.000 -0.065 0.000 0.974 66 Q CA 1.409 57.165 55.803 -0.079 0.000 0.840 66 Q CB 0.122 28.827 28.738 -0.055 0.000 0.898 66 Q HN 0.228 nan 8.270 nan 0.000 0.430 67 V N 2.011 121.861 119.914 -0.107 0.000 2.287 67 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 67 V C 1.783 177.867 176.094 -0.017 0.000 1.053 67 V CA 1.869 64.115 62.300 -0.089 0.000 1.027 67 V CB -0.620 31.127 31.823 -0.128 0.000 0.646 67 V HN 0.388 nan 8.190 nan 0.000 0.447 68 N N -0.052 118.618 118.700 -0.050 0.000 2.188 68 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 68 N C 1.775 177.285 175.510 0.001 0.000 1.018 68 N CA 1.326 54.359 53.050 -0.028 0.000 0.858 68 N CB -0.302 38.156 38.487 -0.048 0.000 0.989 68 N HN 0.442 nan 8.380 nan 0.000 0.426 69 I N 0.133 120.702 120.570 -0.001 0.000 2.208 69 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 69 I C 2.084 178.188 176.117 -0.023 0.000 1.097 69 I CA 0.949 62.260 61.300 0.018 0.000 1.363 69 I CB -0.243 37.701 38.000 -0.094 0.000 1.051 69 I HN 0.008 nan 8.210 nan 0.000 0.413 70 F N 2.126 121.937 119.950 -0.231 0.000 2.069 70 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 70 F C 2.423 178.000 175.800 -0.371 0.000 1.113 70 F CA 1.808 59.576 58.000 -0.386 0.000 1.214 70 F CB -0.223 38.547 39.000 -0.382 0.000 0.978 70 F HN -0.138 nan 8.300 nan 0.000 0.474 71 K N -0.498 119.828 120.400 -0.123 0.000 2.283 71 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 71 K C 1.804 178.280 176.600 -0.207 0.000 1.048 71 K CA 1.426 57.591 56.287 -0.204 0.000 0.948 71 K CB -0.164 32.312 32.500 -0.040 0.000 0.742 71 K HN 0.491 nan 8.250 nan 0.000 0.458 72 Q N -1.466 118.236 119.800 -0.164 0.000 2.391 72 Q HA 0.051 4.391 4.340 -0.000 0.000 0.243 72 Q C 1.080 176.907 176.000 -0.288 0.000 0.874 72 Q CA 0.403 56.102 55.803 -0.172 0.000 0.950 72 Q CB 0.534 29.203 28.738 -0.116 0.000 1.103 72 Q HN 0.372 nan 8.270 nan 0.000 0.544 73 H N -1.338 117.575 119.070 -0.261 0.000 2.604 73 H HA 0.126 4.681 4.556 -0.000 0.000 0.273 73 H C 1.597 176.641 175.328 -0.473 0.000 0.971 73 H CA 0.572 56.462 56.048 -0.263 0.000 1.249 73 H CB 0.946 30.582 29.762 -0.210 0.000 1.449 73 H HN -0.068 nan 8.280 nan 0.000 0.512 74 V N 0.318 119.853 119.914 -0.633 0.000 2.521 74 V HA 0.061 4.181 4.120 -0.000 0.000 0.239 74 V C 0.833 176.497 176.094 -0.715 0.000 1.053 74 V CA 0.285 61.965 62.300 -1.033 0.000 1.073 74 V CB 0.006 30.953 31.823 -1.459 0.000 0.746 74 V HN 0.122 nan 8.190 nan 0.000 0.476 75 L N 1.722 122.455 121.223 -0.817 0.000 2.485 75 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 75 L C 1.200 177.785 176.870 -0.475 0.000 1.207 75 L CA 0.487 54.862 54.840 -0.776 0.000 0.855 75 L CB -0.232 41.274 42.059 -0.921 0.000 1.114 75 L HN 0.560 nan 8.230 nan 0.000 0.485 76 H N -0.697 118.261 119.070 -0.185 0.000 3.642 76 H HA -0.144 4.412 4.556 -0.000 0.000 0.185 76 H C 0.544 175.788 175.328 -0.139 0.000 0.992 76 H CA 0.778 56.753 56.048 -0.122 0.000 1.216 76 H CB -1.061 28.625 29.762 -0.127 0.000 1.055 76 H HN 0.491 nan 8.280 nan 0.000 0.351 77 K N 1.968 122.292 120.400 -0.126 0.000 2.472 77 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 77 K C 1.451 177.814 176.600 -0.395 0.000 1.028 77 K CA 1.302 57.404 56.287 -0.307 0.000 1.045 77 K CB -0.161 32.112 32.500 -0.378 0.000 0.902 77 K HN 0.505 nan 8.250 nan 0.000 0.478 78 G N 3.053 111.647 108.800 -0.343 0.000 2.166 78 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 78 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 78 G C 0.948 175.871 174.900 0.038 0.000 0.986 78 G CA 0.623 45.642 45.100 -0.135 0.000 0.683 78 G HN 1.745 nan 8.290 nan 0.000 0.527 79 G N -1.224 107.594 108.800 0.030 0.000 2.166 79 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 79 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 79 G C 1.013 175.994 174.900 0.136 0.000 0.986 79 G CA 1.083 46.234 45.100 0.086 0.000 0.683 79 G HN 1.179 nan 8.290 nan 0.000 0.527 80 I N -0.218 120.450 120.570 0.163 0.000 3.883 80 I HA 0.258 4.428 4.170 -0.000 0.000 0.305 80 I C 0.756 177.009 176.117 0.227 0.000 1.247 80 I CA -0.187 61.248 61.300 0.225 0.000 1.350 80 I CB 0.179 38.389 38.000 0.349 0.000 1.194 80 I HN -0.007 nan 8.210 nan 0.000 0.441 81 I N 1.809 122.493 120.570 0.191 0.000 2.396 81 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 81 I C -0.164 175.966 176.117 0.022 0.000 1.056 81 I CA 0.365 61.742 61.300 0.128 0.000 1.365 81 I CB -0.106 37.925 38.000 0.052 0.000 1.407 81 I HN 0.169 nan 8.210 nan 0.000 0.509 82 H N 5.400 124.463 119.070 -0.011 0.000 2.489 82 H HA 0.299 4.855 4.556 0.000 0.000 0.343 82 H C -0.442 174.917 175.328 0.051 0.000 1.086 82 H CA -0.607 55.440 56.048 -0.001 0.000 1.198 82 H CB 1.122 30.926 29.762 0.070 0.000 1.490 82 H HN 0.622 nan 8.280 nan 0.000 0.504 83 H N 4.949 123.824 119.070 -0.325 0.000 2.878 83 H HA 0.207 4.763 4.556 -0.000 0.000 0.290 83 H C -0.605 174.739 175.328 0.028 0.000 1.065 83 H CA -0.640 55.342 56.048 -0.109 0.000 1.477 83 H CB 0.521 30.204 29.762 -0.131 0.000 1.484 83 H HN 0.317 nan 8.280 nan 0.000 0.504 84 V N 7.769 127.903 119.914 0.366 0.000 2.356 84 V HA 0.007 4.127 4.120 -0.000 0.000 0.258 84 V C 0.807 176.839 176.094 -0.103 0.000 1.065 84 V CA 0.224 62.618 62.300 0.157 0.000 0.935 84 V CB 0.802 32.752 31.823 0.212 0.000 1.061 84 V HN 0.879 nan 8.190 nan 0.000 0.484 85 K N 3.415 123.602 120.400 -0.356 0.000 2.335 85 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 85 K C 0.524 176.894 176.600 -0.383 0.000 1.058 85 K CA 0.393 56.381 56.287 -0.498 0.000 0.988 85 K CB 0.484 32.641 32.500 -0.571 0.000 0.880 85 K HN 0.672 nan 8.250 nan 0.000 0.513 86 K N -1.512 118.695 120.400 -0.322 0.000 2.482 86 K HA 0.174 4.494 4.320 -0.000 0.000 0.257 86 K C -0.310 176.128 176.600 -0.270 0.000 0.969 86 K CA -0.840 55.231 56.287 -0.360 0.000 0.842 86 K CB 0.544 32.933 32.500 -0.186 0.000 1.359 86 K HN -0.120 nan 8.250 nan 0.000 0.441 87 W N 0.480 121.771 121.300 -0.015 0.000 2.392 87 W HA -0.165 4.495 4.660 0.000 0.000 0.279 87 W C 2.142 178.673 176.519 0.020 0.000 1.225 87 W CA 0.580 57.927 57.345 0.004 0.000 1.233 87 W CB -0.308 29.110 29.460 -0.070 0.000 1.122 87 W HN 0.793 nan 8.180 nan 0.000 0.561 88 C N -0.990 118.419 119.300 0.181 0.000 2.432 88 C HA -0.119 4.341 4.460 -0.000 0.000 0.280 88 C C 1.971 177.030 174.990 0.115 0.000 1.353 88 C CA 0.747 59.840 59.018 0.125 0.000 1.766 88 C CB -1.098 26.687 27.740 0.076 0.000 1.924 88 C HN 0.201 nan 8.230 nan 0.000 0.509 89 D N 1.160 121.624 120.400 0.107 0.000 2.218 89 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 89 D C 1.951 178.340 176.300 0.149 0.000 0.976 89 D CA 1.113 55.198 54.000 0.142 0.000 0.853 89 D CB -0.327 40.566 40.800 0.154 0.000 0.939 89 D HN 0.565 nan 8.370 nan 0.000 0.481 90 L N 1.001 122.342 121.223 0.196 0.000 2.127 90 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 90 L C 1.708 178.681 176.870 0.172 0.000 1.080 90 L CA 1.538 56.517 54.840 0.233 0.000 0.768 90 L CB -0.392 41.907 42.059 0.401 0.000 0.924 90 L HN -0.124 nan 8.230 nan 0.000 0.444 91 E N -0.387 119.910 120.200 0.161 0.000 2.268 91 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 91 E C 0.439 177.080 176.600 0.070 0.000 0.995 91 E CA 0.817 57.282 56.400 0.109 0.000 0.836 91 E CB -0.104 29.651 29.700 0.093 0.000 0.763 91 E HN 0.521 nan 8.360 nan 0.000 0.491 92 N N 0.688 119.424 118.700 0.060 0.000 2.275 92 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 92 N C -0.424 175.072 175.510 -0.022 0.000 1.154 92 N CA -0.192 52.874 53.050 0.028 0.000 0.866 92 N CB 0.476 38.986 38.487 0.037 0.000 1.093 92 N HN 0.047 nan 8.380 nan 0.000 0.515 93 L N 2.832 124.031 121.223 -0.040 0.000 2.584 93 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 93 L C -1.948 174.860 176.870 -0.104 0.000 1.195 93 L CA -0.946 53.807 54.840 -0.144 0.000 0.920 93 L CB -0.101 41.919 42.059 -0.064 0.000 1.173 93 L HN 0.007 nan 8.230 nan 0.000 0.489 94 P HA 0.021 nan 4.420 nan 0.000 0.268 94 P C 0.302 177.588 177.300 -0.024 0.000 1.208 94 P CA -0.082 62.986 63.100 -0.054 0.000 0.777 94 P CB 0.446 32.123 31.700 -0.037 0.000 0.875 95 E N 1.250 121.451 120.200 0.002 0.000 2.118 95 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 95 E C 0.737 177.351 176.600 0.023 0.000 0.992 95 E CA 1.449 57.858 56.400 0.014 0.000 0.804 95 E CB -0.320 29.391 29.700 0.018 0.000 0.741 95 E HN 0.606 nan 8.360 nan 0.000 0.458 96 D N 0.333 120.751 120.400 0.030 0.000 2.336 96 D HA 0.063 4.703 4.640 -0.000 0.000 0.228 96 D C 0.068 176.405 176.300 0.062 0.000 1.120 96 D CA 0.060 54.086 54.000 0.044 0.000 0.839 96 D CB 0.141 40.971 40.800 0.050 0.000 0.932 96 D HN -0.161 nan 8.370 nan 0.000 0.509 97 K N 0.202 120.632 120.400 0.049 0.000 2.118 97 K HA 0.573 4.893 4.320 -0.000 0.000 0.254 97 K C -0.237 176.416 176.600 0.088 0.000 0.961 97 K CA -0.714 55.618 56.287 0.074 0.000 0.876 97 K CB 1.924 34.433 32.500 0.014 0.000 1.077 97 K HN 0.006 nan 8.250 nan 0.000 0.440 98 I N 1.372 122.026 120.570 0.140 0.000 2.378 98 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 98 I C 0.537 176.773 176.117 0.199 0.000 0.992 98 I CA -0.969 60.424 61.300 0.155 0.000 1.154 98 I CB 2.009 40.115 38.000 0.177 0.000 1.315 98 I HN 0.557 nan 8.210 nan 0.000 0.448 99 G N 4.257 113.175 108.800 0.197 0.000 2.415 99 G HA2 0.640 4.600 3.960 -0.000 0.000 0.269 99 G HA3 0.640 4.600 3.960 -0.000 0.000 0.269 99 G C -0.413 174.667 174.900 0.301 0.000 1.209 99 G CA -0.108 45.145 45.100 0.254 0.000 0.835 99 G HN 0.762 nan 8.290 nan 0.000 0.534 103 T N -0.373 114.156 114.554 -0.042 0.000 2.896 103 T HA 0.796 5.146 4.350 -0.000 0.000 0.297 103 T C -1.570 173.159 174.700 0.048 0.000 1.108 103 T CA -0.760 61.363 62.100 0.039 0.000 1.004 103 T CB 2.156 71.072 68.868 0.080 0.000 1.159 103 T HN 0.404 nan 8.240 nan 0.000 0.499 104 L N 1.669 122.955 121.223 0.105 0.000 2.319 104 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 104 L C -0.267 176.712 176.870 0.182 0.000 1.005 104 L CA -0.467 54.448 54.840 0.125 0.000 0.828 104 L CB 1.381 43.512 42.059 0.120 0.000 1.227 104 L HN 0.922 nan 8.230 nan 0.000 0.415 105 E N 4.378 124.708 120.200 0.216 0.000 2.026 105 E HA 0.603 4.953 4.350 -0.000 0.000 0.253 105 E C -0.121 176.662 176.600 0.305 0.000 1.056 105 E CA 0.294 56.865 56.400 0.286 0.000 0.927 105 E CB -0.136 29.742 29.700 0.298 0.000 1.172 105 E HN 0.893 nan 8.360 nan 0.000 0.445 106 G N 2.882 111.834 108.800 0.254 0.000 2.907 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G C 0.125 175.137 174.900 0.187 0.000 1.115 106 G CA -0.344 44.901 45.100 0.240 0.000 0.760 106 G HN 0.640 nan 8.290 nan 0.000 0.620 107 I N -1.142 119.528 120.570 0.166 0.000 3.749 107 I HA 0.403 4.573 4.170 -0.000 0.000 0.314 107 I C 1.554 177.779 176.117 0.180 0.000 1.267 107 I CA 0.254 61.648 61.300 0.157 0.000 1.169 107 I CB 0.055 38.122 38.000 0.112 0.000 1.009 107 I HN 0.518 nan 8.210 nan 0.000 0.444 108 E N 2.174 122.472 120.200 0.164 0.000 2.108 108 E HA -0.189 4.161 4.350 -0.000 0.000 0.203 108 E C -0.366 176.323 176.600 0.149 0.000 1.022 108 E CA 2.268 58.754 56.400 0.142 0.000 0.823 108 E CB -1.763 27.999 29.700 0.103 0.000 0.744 108 E HN 0.480 nan 8.360 nan 0.000 0.456 109 P HA -0.119 nan 4.420 nan 0.000 0.221 109 P C 1.197 178.691 177.300 0.324 0.000 1.145 109 P CA 1.035 64.285 63.100 0.249 0.000 0.795 109 P CB -0.195 31.660 31.700 0.258 0.000 0.775 110 I N -5.929 114.779 120.570 0.229 0.000 3.684 110 I HA 0.291 4.461 4.170 -0.000 0.000 0.304 110 I C 1.307 177.444 176.117 0.034 0.000 1.278 110 I CA 0.301 61.659 61.300 0.096 0.000 1.272 110 I CB -0.902 37.176 38.000 0.130 0.000 1.029 110 I HN -0.006 nan 8.210 nan 0.000 0.458 111 G N 2.750 111.595 108.800 0.074 0.000 2.629 111 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.313 111 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.313 111 G C 0.734 175.607 174.900 -0.045 0.000 1.217 111 G CA 0.730 45.832 45.100 0.003 0.000 0.994 111 G HN 0.562 nan 8.290 nan 0.000 0.549 112 R N 0.863 121.235 120.500 -0.213 0.000 2.613 112 R HA 0.274 4.614 4.340 -0.000 0.000 0.361 112 R C -0.586 175.496 176.300 -0.363 0.000 1.072 112 R CA 0.098 55.836 56.100 -0.603 0.000 1.089 112 R CB 0.060 30.009 30.300 -0.584 0.000 1.343 112 R HN 0.370 nan 8.270 nan 0.000 0.571 113 D N 0.999 121.348 120.400 -0.085 0.000 2.443 113 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 113 D C 0.861 177.207 176.300 0.077 0.000 1.097 113 D CA -0.319 53.651 54.000 -0.051 0.000 0.865 113 D CB 1.393 42.091 40.800 -0.170 0.000 1.034 113 D HN 0.092 nan 8.370 nan 0.000 0.511 114 L N 3.720 125.046 121.223 0.171 0.000 2.127 114 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 114 L C 1.621 178.520 176.870 0.048 0.000 1.089 114 L CA 1.682 56.617 54.840 0.158 0.000 0.757 114 L CB -0.299 41.859 42.059 0.165 0.000 0.899 114 L HN 0.469 nan 8.230 nan 0.000 0.434 115 D N -1.033 119.366 120.400 -0.002 0.000 2.144 115 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 115 D C 2.100 178.354 176.300 -0.076 0.000 0.984 115 D CA 1.230 55.211 54.000 -0.032 0.000 0.834 115 D CB 0.089 40.860 40.800 -0.049 0.000 0.955 115 D HN 0.255 nan 8.370 nan 0.000 0.465 116 K N -0.467 119.815 120.400 -0.197 0.000 2.097 116 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 116 K C 1.995 178.561 176.600 -0.056 0.000 1.049 116 K CA 0.659 56.712 56.287 -0.390 0.000 0.933 116 K CB -0.165 31.807 32.500 -0.880 0.000 0.717 116 K HN 0.205 nan 8.250 nan 0.000 0.442 117 L N 1.212 122.442 121.223 0.011 0.000 2.056 117 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 117 L C 2.003 178.923 176.870 0.083 0.000 1.078 117 L CA 1.919 56.808 54.840 0.082 0.000 0.749 117 L CB -0.811 41.283 42.059 0.059 0.000 0.901 117 L HN 0.036 nan 8.230 nan 0.000 0.433 118 T N -0.598 113.990 114.554 0.057 0.000 2.803 118 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 118 T C 1.835 176.580 174.700 0.074 0.000 1.052 118 T CA 1.752 63.886 62.100 0.056 0.000 1.136 118 T CB -0.147 68.746 68.868 0.041 0.000 0.864 118 T HN 0.487 nan 8.240 nan 0.000 0.467 119 Q N 0.040 119.903 119.800 0.105 0.000 2.079 119 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 119 Q C 2.365 178.461 176.000 0.160 0.000 0.974 119 Q CA 1.035 56.931 55.803 0.154 0.000 0.840 119 Q CB -0.245 28.649 28.738 0.261 0.000 0.898 119 Q HN 0.477 nan 8.270 nan 0.000 0.430 120 L N 0.197 121.535 121.223 0.191 0.000 2.056 120 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 120 L C 2.247 179.158 176.870 0.069 0.000 1.078 120 L CA 0.832 55.755 54.840 0.139 0.000 0.749 120 L CB -0.355 41.805 42.059 0.169 0.000 0.901 120 L HN 0.275 nan 8.230 nan 0.000 0.433 121 L N -0.513 120.748 121.223 0.063 0.000 2.046 121 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 121 L C 2.102 178.973 176.870 0.003 0.000 1.077 121 L CA 1.077 55.932 54.840 0.026 0.000 0.747 121 L CB -0.633 41.444 42.059 0.031 0.000 0.896 121 L HN 0.279 nan 8.230 nan 0.000 0.432 122 D N 0.156 120.570 120.400 0.023 0.000 2.219 122 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 122 D C 2.058 178.362 176.300 0.006 0.000 0.970 122 D CA 1.302 55.308 54.000 0.011 0.000 0.851 122 D CB -0.162 40.656 40.800 0.030 0.000 0.943 122 D HN 0.316 nan 8.370 nan 0.000 0.488 123 G N -0.967 107.850 108.800 0.028 0.000 2.920 123 G HA2 0.267 4.227 3.960 -0.000 0.000 0.208 123 G HA3 0.267 4.227 3.960 -0.000 0.000 0.208 123 G C 1.132 176.057 174.900 0.042 0.000 1.159 123 G CA 0.527 45.654 45.100 0.045 0.000 0.784 123 G HN 0.446 nan 8.290 nan 0.000 0.535 124 G N -1.366 107.418 108.800 -0.028 0.000 2.205 124 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.180 124 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.180 124 G C 0.177 175.028 174.900 -0.083 0.000 1.004 124 G CA -0.107 44.941 45.100 -0.087 0.000 0.670 124 G HN 0.524 nan 8.290 nan 0.000 0.496 125 V N 1.614 121.497 119.914 -0.051 0.000 2.540 125 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 125 V C 1.575 177.648 176.094 -0.036 0.000 1.024 125 V CA 0.963 63.243 62.300 -0.033 0.000 1.105 125 V CB 1.252 33.083 31.823 0.012 0.000 0.938 125 V HN 0.331 nan 8.190 nan 0.000 0.482 126 L N 3.954 125.168 121.223 -0.015 0.000 2.858 126 L HA 0.339 4.679 4.340 -0.000 0.000 0.251 126 L C 0.577 177.636 176.870 0.315 0.000 1.149 126 L CA 0.421 55.253 54.840 -0.013 0.000 0.955 126 L CB 0.828 42.658 42.059 -0.381 0.000 1.289 126 L HN 0.666 nan 8.230 nan 0.000 0.542 127 S N -0.045 115.820 115.700 0.275 0.000 2.566 127 S HA 0.632 5.102 4.470 -0.000 0.000 0.273 127 S C -1.183 173.556 174.600 0.232 0.000 1.157 127 S CA -0.380 58.031 58.200 0.353 0.000 0.938 127 S CB 1.976 65.399 63.200 0.372 0.000 1.087 127 S HN -0.182 nan 8.310 nan 0.000 0.474 128 V N 3.733 123.783 119.914 0.227 0.000 2.482 128 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 128 V C 0.721 176.917 176.094 0.170 0.000 1.026 128 V CA -0.485 61.919 62.300 0.174 0.000 0.856 128 V CB 1.522 33.425 31.823 0.134 0.000 1.001 128 V HN 0.990 nan 8.190 nan 0.000 0.424 129 G N 3.390 112.298 108.800 0.180 0.000 2.325 129 G HA2 0.488 4.448 3.960 -0.000 0.000 0.298 129 G HA3 0.488 4.448 3.960 -0.000 0.000 0.298 129 G C 0.730 175.723 174.900 0.155 0.000 1.134 129 G CA -0.442 44.764 45.100 0.175 0.000 0.876 129 G HN 0.713 nan 8.290 nan 0.000 0.452 130 L N 1.388 122.683 121.223 0.120 0.000 2.083 130 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 130 L C 1.913 178.865 176.870 0.137 0.000 1.083 130 L CA 1.583 56.481 54.840 0.097 0.000 0.752 130 L CB -0.340 41.756 42.059 0.061 0.000 0.899 130 L HN 0.680 nan 8.230 nan 0.000 0.433 131 T N -5.187 109.465 114.554 0.164 0.000 2.906 131 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 131 T C -0.645 174.213 174.700 0.263 0.000 1.061 131 T CA -0.857 61.362 62.100 0.199 0.000 1.000 131 T CB 2.416 71.374 68.868 0.151 0.000 1.103 131 T HN 0.159 nan 8.240 nan 0.000 0.486 132 W N 1.689 123.023 121.300 0.056 0.000 1.725 132 W HA 0.433 5.093 4.660 -0.000 0.000 0.643 132 W C 1.332 177.857 176.519 0.011 0.000 1.379 132 W CA -0.113 57.173 57.345 -0.098 0.000 1.215 132 W CB -0.106 29.381 29.460 0.046 0.000 3.476 132 W HN 0.650 nan 8.180 nan 0.000 0.768 133 N N 0.174 118.445 118.700 -0.715 0.000 2.396 133 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 133 N C -0.604 174.789 175.510 -0.195 0.000 1.028 133 N CA 0.647 53.343 53.050 -0.589 0.000 0.893 133 N CB -0.452 37.402 38.487 -1.056 0.000 0.967 133 N HN 0.315 nan 8.380 nan 0.000 0.440 134 N N -0.216 118.476 118.700 -0.013 0.000 2.476 134 N HA 0.491 5.231 4.740 -0.000 0.000 0.276 134 N C -0.449 175.111 175.510 0.083 0.000 1.204 134 N CA -0.669 52.416 53.050 0.059 0.000 0.974 134 N CB 1.095 39.668 38.487 0.143 0.000 1.204 134 N HN -0.033 nan 8.380 nan 0.000 0.543 135 A N 0.884 123.748 122.820 0.072 0.000 2.531 135 A HA 0.216 4.536 4.320 -0.000 0.000 0.236 135 A C 0.018 177.664 177.584 0.103 0.000 1.062 135 A CA 0.119 52.203 52.037 0.079 0.000 0.760 135 A CB -0.516 18.522 19.000 0.063 0.000 0.995 135 A HN 0.898 nan 8.150 nan 0.000 0.501 136 N N -0.063 118.704 118.700 0.112 0.000 3.204 136 N HA 0.301 5.041 4.740 -0.000 0.000 0.285 136 N C -0.099 175.496 175.510 0.141 0.000 1.536 136 N CA -0.768 52.360 53.050 0.129 0.000 0.832 136 N CB 0.120 38.700 38.487 0.155 0.000 1.645 136 N HN 0.222 nan 8.380 nan 0.000 0.586 137 L N -0.826 120.502 121.223 0.175 0.000 2.456 137 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 137 L C 1.841 178.910 176.870 0.332 0.000 1.148 137 L CA 1.494 56.460 54.840 0.210 0.000 0.825 137 L CB -0.577 41.581 42.059 0.165 0.000 0.937 137 L HN 0.777 nan 8.230 nan 0.000 0.450 138 A N -0.769 122.215 122.820 0.273 0.000 1.973 138 A HA 0.606 4.926 4.320 -0.000 0.000 0.210 138 A C 0.946 178.600 177.584 0.117 0.000 1.200 138 A CA 0.793 52.937 52.037 0.179 0.000 0.707 138 A CB 0.216 19.251 19.000 0.058 0.000 0.862 138 A HN 0.309 nan 8.150 nan 0.000 0.461 139 A N -0.965 121.922 122.820 0.113 0.000 2.515 139 A HA 0.535 4.855 4.320 -0.000 0.000 0.292 139 A C -2.225 175.411 177.584 0.087 0.000 1.065 139 A CA -0.651 51.440 52.037 0.090 0.000 0.641 139 A CB 0.006 19.052 19.000 0.076 0.000 1.306 139 A HN -0.001 nan 8.150 nan 0.000 0.441 140 D N 0.608 121.051 120.400 0.073 0.000 2.210 140 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 140 D C 0.697 177.030 176.300 0.055 0.000 1.078 140 D CA 0.917 54.953 54.000 0.061 0.000 0.875 140 D CB 1.544 42.373 40.800 0.048 0.000 1.175 140 D HN 0.851 nan 8.370 nan 0.000 0.440 141 G N 0.949 109.777 108.800 0.046 0.000 2.616 141 G HA2 0.340 4.300 3.960 -0.000 0.000 0.268 141 G HA3 0.340 4.300 3.960 -0.000 0.000 0.268 141 G C 0.365 175.255 174.900 -0.016 0.000 1.213 141 G CA -0.393 44.720 45.100 0.023 0.000 0.926 141 G HN 0.434 nan 8.290 nan 0.000 0.523 145 E N 2.897 123.094 120.200 -0.004 0.000 2.114 145 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 145 E C 1.572 178.174 176.600 0.004 0.000 1.008 145 E CA 1.486 57.883 56.400 -0.003 0.000 0.810 145 E CB 0.020 29.719 29.700 -0.001 0.000 0.739 145 E HN 0.500 nan 8.360 nan 0.000 0.456 146 R N 0.519 121.026 120.500 0.012 0.000 2.103 146 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 146 R C 1.217 177.530 176.300 0.022 0.000 1.142 146 R CA 1.392 57.503 56.100 0.018 0.000 0.960 146 R CB -0.497 29.817 30.300 0.023 0.000 0.858 146 R HN 0.315 nan 8.270 nan 0.000 0.439 147 G N -0.374 108.440 108.800 0.022 0.000 2.305 147 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 147 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 147 G C -0.016 174.911 174.900 0.044 0.000 1.036 147 G CA 0.387 45.504 45.100 0.029 0.000 0.887 147 G HN 0.688 nan 8.290 nan 0.000 0.505 148 A N -0.853 121.995 122.820 0.046 0.000 2.272 148 A HA 0.898 5.218 4.320 -0.000 0.000 0.275 148 A C 1.334 178.957 177.584 0.065 0.000 1.096 148 A CA 0.799 52.868 52.037 0.054 0.000 0.822 148 A CB 0.659 19.688 19.000 0.049 0.000 1.088 148 A HN 1.560 nan 8.150 nan 0.000 0.495 149 G N -0.916 107.926 108.800 0.070 0.000 2.975 149 G HA2 0.485 4.445 3.960 -0.000 0.000 0.159 149 G HA3 0.485 4.445 3.960 -0.000 0.000 0.159 149 G C -0.087 174.854 174.900 0.069 0.000 1.525 149 G CA -0.875 44.271 45.100 0.077 0.000 1.075 149 G HN 0.706 nan 8.290 nan 0.000 0.574 150 L N 1.298 122.559 121.223 0.064 0.000 2.349 150 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 150 L C 1.217 178.127 176.870 0.068 0.000 1.115 150 L CA -0.674 54.203 54.840 0.061 0.000 0.820 150 L CB 1.103 43.191 42.059 0.047 0.000 1.135 150 L HN 0.643 nan 8.230 nan 0.000 0.445 151 T N -1.064 113.541 114.554 0.084 0.000 2.824 151 T HA 0.198 4.548 4.350 -0.000 0.000 0.277 151 T C 1.027 175.789 174.700 0.102 0.000 0.975 151 T CA -0.666 61.493 62.100 0.099 0.000 0.966 151 T CB 1.315 70.265 68.868 0.137 0.000 1.054 151 T HN 0.560 nan 8.240 nan 0.000 0.533 152 R N -0.301 120.264 120.500 0.108 0.000 2.103 152 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 152 R C 1.964 178.361 176.300 0.161 0.000 1.142 152 R CA 1.648 57.812 56.100 0.107 0.000 0.960 152 R CB -1.456 28.899 30.300 0.093 0.000 0.858 152 R HN 0.707 nan 8.270 nan 0.000 0.439 153 F N 0.275 120.238 119.950 0.021 0.000 2.134 153 F HA 0.054 4.581 4.527 0.000 0.000 0.299 153 F C 2.027 177.849 175.800 0.037 0.000 1.097 153 F CA 1.799 59.813 58.000 0.023 0.000 1.264 153 F CB -0.993 38.020 39.000 0.022 0.000 1.001 153 F HN 0.145 nan 8.300 nan 0.000 0.479 154 G N 0.078 108.881 108.800 0.004 0.000 2.418 154 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 154 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 154 G C 1.798 176.662 174.900 -0.060 0.000 1.158 154 G CA 0.880 45.931 45.100 -0.082 0.000 0.771 154 G HN 0.360 nan 8.290 nan 0.000 0.545 155 K N 0.273 120.673 120.400 0.001 0.000 2.097 155 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 155 K C 2.122 178.735 176.600 0.022 0.000 1.050 155 K CA 1.225 57.523 56.287 0.019 0.000 0.938 155 K CB -0.077 32.444 32.500 0.036 0.000 0.718 155 K HN 0.116 nan 8.250 nan 0.000 0.442 156 D N 1.045 121.447 120.400 0.004 0.000 2.144 156 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 156 D C 1.856 178.150 176.300 -0.010 0.000 0.984 156 D CA 0.982 54.986 54.000 0.006 0.000 0.834 156 D CB -0.133 40.689 40.800 0.037 0.000 0.955 156 D HN 0.177 nan 8.370 nan 0.000 0.465 157 I N 0.642 121.133 120.570 -0.132 0.000 2.142 157 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 157 I C 2.424 178.530 176.117 -0.017 0.000 1.078 157 I CA 0.782 61.996 61.300 -0.142 0.000 1.343 157 I CB -0.176 37.653 38.000 -0.285 0.000 1.046 157 I HN -0.057 nan 8.210 nan 0.000 0.405 158 I N 0.143 120.712 120.570 -0.002 0.000 2.194 158 I HA -0.387 3.783 4.170 -0.000 0.000 0.246 158 I C 2.653 178.810 176.117 0.066 0.000 1.093 158 I CA 1.814 63.135 61.300 0.035 0.000 1.355 158 I CB -0.634 37.379 38.000 0.023 0.000 1.046 158 I HN 0.334 nan 8.210 nan 0.000 0.413 159 H N 0.833 119.902 119.070 -0.002 0.000 2.319 159 H HA -0.256 4.300 4.556 -0.000 0.000 0.297 159 H C 2.035 177.378 175.328 0.025 0.000 1.097 159 H CA 2.064 58.117 56.048 0.009 0.000 1.285 159 H CB -0.062 29.704 29.762 0.007 0.000 1.368 159 H HN 0.196 nan 8.280 nan 0.000 0.495 160 L N 0.335 121.667 121.223 0.181 0.000 2.046 160 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 160 L C 2.058 178.964 176.870 0.059 0.000 1.077 160 L CA 1.489 56.401 54.840 0.120 0.000 0.747 160 L CB -0.662 41.459 42.059 0.103 0.000 0.896 160 L HN 0.439 nan 8.230 nan 0.000 0.432 161 L N -0.634 120.628 121.223 0.066 0.000 2.056 161 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 161 L C 2.354 179.307 176.870 0.139 0.000 1.078 161 L CA 1.087 55.986 54.840 0.099 0.000 0.749 161 L CB -0.920 41.210 42.059 0.118 0.000 0.901 161 L HN 0.343 nan 8.230 nan 0.000 0.433 162 N N 0.305 119.055 118.700 0.083 0.000 2.043 162 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 162 N C 1.767 177.347 175.510 0.117 0.000 1.037 162 N CA 1.584 54.685 53.050 0.085 0.000 0.851 162 N CB -0.291 38.128 38.487 -0.113 0.000 1.027 162 N HN 0.410 nan 8.380 nan 0.000 0.422 163 E N 0.597 120.778 120.200 -0.033 0.000 2.110 163 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 163 E C 0.949 177.575 176.600 0.044 0.000 0.988 163 E CA 0.794 57.179 56.400 -0.025 0.000 0.804 163 E CB 0.191 29.843 29.700 -0.080 0.000 0.745 163 E HN 0.166 nan 8.360 nan 0.000 0.458 164 R N 0.499 121.032 120.500 0.055 0.000 2.310 164 R HA 0.048 4.388 4.340 -0.000 0.000 0.202 164 R C 0.050 176.366 176.300 0.028 0.000 0.933 164 R CA 0.105 56.228 56.100 0.039 0.000 1.054 164 R CB 0.232 30.551 30.300 0.032 0.000 0.985 164 R HN 0.067 nan 8.270 nan 0.000 0.489 165 K N -0.020 120.413 120.400 0.055 0.000 3.125 165 K HA -0.113 4.207 4.320 -0.000 0.000 0.268 165 K C -0.544 175.982 176.600 -0.125 0.000 1.078 165 K CA 0.391 56.576 56.287 -0.171 0.000 0.775 165 K CB -2.508 29.894 32.500 -0.162 0.000 1.253 165 K HN 0.016 nan 8.250 nan 0.000 0.486 166 V N 1.003 120.935 119.914 0.030 0.000 2.667 166 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 166 V C 0.723 176.921 176.094 0.173 0.000 1.048 166 V CA -0.868 61.506 62.300 0.123 0.000 0.928 166 V CB 1.170 33.072 31.823 0.132 0.000 1.004 166 V HN 0.149 nan 8.190 nan 0.000 0.444 167 F N 1.824 121.952 119.950 0.296 0.000 2.529 167 F HA 0.260 4.787 4.527 -0.000 0.000 0.365 167 F C 1.109 177.030 175.800 0.201 0.000 1.102 167 F CA 0.349 58.505 58.000 0.260 0.000 1.271 167 F CB 0.678 39.826 39.000 0.247 0.000 1.120 167 F HN 0.373 nan 8.300 nan 0.000 0.579 168 T N 2.874 117.660 114.554 0.387 0.000 2.749 168 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 168 T C -0.787 174.018 174.700 0.176 0.000 0.970 168 T CA -0.569 61.663 62.100 0.219 0.000 0.980 168 T CB 0.674 69.615 68.868 0.121 0.000 0.924 168 T HN 0.365 nan 8.240 nan 0.000 0.456 169 D N 2.610 123.098 120.400 0.148 0.000 2.280 169 D HA 0.261 4.901 4.640 -0.000 0.000 0.236 169 D C 0.922 177.263 176.300 0.069 0.000 1.082 169 D CA -0.902 53.162 54.000 0.106 0.000 0.834 169 D CB 1.260 42.145 40.800 0.141 0.000 1.100 169 D HN 0.309 nan 8.370 nan 0.000 0.486 170 V N 1.432 121.361 119.914 0.026 0.000 3.542 170 V HA 0.146 4.266 4.120 -0.000 0.000 0.296 170 V C 1.676 177.766 176.094 -0.007 0.000 1.364 170 V CA 0.105 62.426 62.300 0.034 0.000 1.118 170 V CB -0.079 31.783 31.823 0.064 0.000 0.972 170 V HN 0.375 nan 8.190 nan 0.000 0.430 171 S N 0.866 116.511 115.700 -0.091 0.000 2.374 171 S HA -0.195 4.274 4.470 -0.000 0.000 0.227 171 S C 1.606 175.931 174.600 -0.459 0.000 1.037 171 S CA 2.152 60.151 58.200 -0.336 0.000 1.024 171 S CB -0.511 62.360 63.200 -0.549 0.000 0.861 171 S HN 0.866 nan 8.310 nan 0.000 0.456 172 H N -0.332 118.636 119.070 -0.169 0.000 2.542 172 H HA 0.312 4.868 4.556 0.000 0.000 0.283 172 H C -0.030 175.242 175.328 -0.093 0.000 1.059 172 H CA -0.173 55.778 56.048 -0.162 0.000 1.162 172 H CB 0.153 29.850 29.762 -0.107 0.000 1.539 172 H HN 0.255 nan 8.280 nan 0.000 0.543 173 L N 2.446 123.686 121.223 0.027 0.000 2.426 173 L HA 0.044 4.384 4.340 -0.000 0.000 0.271 173 L C 1.218 178.097 176.870 0.016 0.000 1.169 173 L CA -0.061 54.808 54.840 0.049 0.000 0.836 173 L CB 0.840 42.943 42.059 0.073 0.000 1.112 173 L HN 0.238 nan 8.230 nan 0.000 0.465 174 S N 1.685 117.404 115.700 0.032 0.000 2.572 174 S HA 0.041 4.511 4.470 -0.000 0.000 0.267 174 S C 1.232 175.863 174.600 0.052 0.000 1.361 174 S CA -0.791 57.424 58.200 0.024 0.000 1.009 174 S CB 1.040 64.266 63.200 0.043 0.000 0.888 174 S HN 0.352 nan 8.310 nan 0.000 0.553 175 V N 2.223 122.165 119.914 0.047 0.000 2.287 175 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 175 V C 2.773 179.028 176.094 0.269 0.000 1.053 175 V CA 2.326 64.687 62.300 0.101 0.000 1.027 175 V CB -1.024 30.870 31.823 0.119 0.000 0.646 175 V HN 0.926 nan 8.190 nan 0.000 0.447 176 K N -0.203 120.331 120.400 0.223 0.000 2.026 176 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 176 K C 2.281 179.008 176.600 0.211 0.000 1.048 176 K CA 1.545 57.977 56.287 0.241 0.000 0.929 176 K CB -0.425 32.162 32.500 0.145 0.000 0.713 176 K HN 0.468 nan 8.250 nan 0.000 0.439 177 A N 0.626 123.531 122.820 0.142 0.000 1.933 177 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 177 A C 1.960 179.588 177.584 0.073 0.000 1.175 177 A CA 1.258 53.354 52.037 0.098 0.000 0.628 177 A CB -0.732 18.314 19.000 0.076 0.000 0.814 177 A HN 0.444 nan 8.150 nan 0.000 0.444 178 F N -0.605 119.293 119.950 -0.088 0.000 2.046 178 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 178 F C 2.029 177.684 175.800 -0.242 0.000 1.123 178 F CA 2.167 60.020 58.000 -0.245 0.000 1.199 178 F CB -0.575 38.165 39.000 -0.433 0.000 0.972 178 F HN 0.384 nan 8.300 nan 0.000 0.474 179 W N 0.961 122.332 121.300 0.117 0.000 2.363 179 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 179 W C 2.413 178.880 176.519 -0.087 0.000 1.212 179 W CA 1.395 58.732 57.345 -0.012 0.000 1.260 179 W CB -0.550 28.983 29.460 0.122 0.000 1.131 179 W HN 0.105 nan 8.180 nan 0.000 0.530 180 E N -0.628 119.664 120.200 0.154 0.000 2.150 180 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 180 E C 1.961 178.556 176.600 -0.009 0.000 0.985 180 E CA 1.617 58.063 56.400 0.077 0.000 0.814 180 E CB -0.394 29.353 29.700 0.078 0.000 0.752 180 E HN 0.187 nan 8.360 nan 0.000 0.466 181 T N 1.368 115.866 114.554 -0.093 0.000 2.777 181 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 181 T C 1.763 176.327 174.700 -0.226 0.000 1.040 181 T CA 0.617 62.626 62.100 -0.151 0.000 1.141 181 T CB -0.134 68.621 68.868 -0.188 0.000 0.868 181 T HN -0.011 nan 8.240 nan 0.000 0.444 182 L N 1.251 122.249 121.223 -0.374 0.000 2.127 182 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 182 L C 2.512 179.353 176.870 -0.048 0.000 1.089 182 L CA 1.524 56.132 54.840 -0.387 0.000 0.757 182 L CB -0.582 41.223 42.059 -0.423 0.000 0.899 182 L HN 0.123 nan 8.230 nan 0.000 0.434 183 E N -1.013 119.187 120.200 -0.000 0.000 2.072 183 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 183 E C 2.125 178.748 176.600 0.039 0.000 0.982 183 E CA 0.799 57.232 56.400 0.054 0.000 0.803 183 E CB -0.044 29.690 29.700 0.056 0.000 0.755 183 E HN 0.501 nan 8.360 nan 0.000 0.453 184 Q N -0.456 119.350 119.800 0.010 0.000 2.349 184 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 184 Q C 0.089 176.083 176.000 -0.010 0.000 0.920 184 Q CA 0.136 55.943 55.803 0.008 0.000 0.901 184 Q CB 0.641 29.387 28.738 0.014 0.000 1.021 184 Q HN 0.041 nan 8.270 nan 0.000 0.519 185 A N 1.009 123.814 122.820 -0.025 0.000 2.328 185 A HA 0.115 4.435 4.320 -0.000 0.000 0.284 185 A C 0.714 178.277 177.584 -0.035 0.000 1.160 185 A CA -0.217 51.797 52.037 -0.038 0.000 0.818 185 A CB 0.692 19.665 19.000 -0.044 0.000 1.087 185 A HN 0.269 nan 8.150 nan 0.000 0.504 186 E N 1.398 121.471 120.200 -0.212 0.000 2.112 186 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 186 E C -0.818 175.443 176.600 -0.564 0.000 0.979 186 E CA 0.777 56.861 56.400 -0.527 0.000 0.814 186 E CB 0.067 29.148 29.700 -1.032 0.000 0.762 186 E HN 0.684 nan 8.360 nan 0.000 0.460 187 F N 0.866 120.864 119.950 0.079 0.000 2.366 187 F HA 0.333 4.860 4.527 -0.000 0.000 0.366 187 F C -0.508 175.438 175.800 0.243 0.000 1.096 187 F CA -0.853 57.195 58.000 0.080 0.000 1.060 187 F CB 1.353 40.234 39.000 -0.198 0.000 1.282 187 F HN -0.316 nan 8.300 nan 0.000 0.450 188 V N 4.980 125.111 119.914 0.361 0.000 2.547 188 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 188 V C -0.165 176.054 176.094 0.208 0.000 1.040 188 V CA -0.861 61.543 62.300 0.173 0.000 0.913 188 V CB 2.229 33.931 31.823 -0.201 0.000 0.992 188 V HN 0.732 nan 8.190 nan 0.000 0.449 189 I N 2.466 123.090 120.570 0.090 0.000 2.894 189 I HA 0.796 4.966 4.170 -0.000 0.000 0.302 189 I C -0.562 175.539 176.117 -0.026 0.000 1.188 189 I CA -0.842 60.425 61.300 -0.055 0.000 1.014 189 I CB 2.167 39.944 38.000 -0.373 0.000 1.242 189 I HN 0.675 nan 8.210 nan 0.000 0.430 190 A N 3.794 126.605 122.820 -0.015 0.000 2.394 190 A HA 0.417 4.737 4.320 -0.000 0.000 0.333 190 A C 0.667 178.236 177.584 -0.025 0.000 1.397 190 A CA -0.012 52.000 52.037 -0.041 0.000 0.884 190 A CB 0.409 19.373 19.000 -0.060 0.000 1.147 190 A HN 0.827 nan 8.150 nan 0.000 0.505 191 S N 1.315 116.997 115.700 -0.030 0.000 2.453 191 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 191 S C 0.675 175.323 174.600 0.079 0.000 1.005 191 S CA 1.228 59.417 58.200 -0.018 0.000 0.949 191 S CB -0.351 62.895 63.200 0.076 0.000 0.774 191 S HN 1.051 nan 8.310 nan 0.000 0.510 192 H N -1.128 117.785 119.070 -0.263 0.000 3.006 192 H HA 0.682 5.237 4.556 -0.000 0.000 0.304 192 H C -1.596 173.509 175.328 -0.373 0.000 1.403 192 H CA -0.815 55.045 56.048 -0.313 0.000 1.615 192 H CB -0.250 29.262 29.762 -0.417 0.000 1.935 192 H HN 0.068 nan 8.280 nan 0.000 0.626 193 S N 1.378 116.885 115.700 -0.321 0.000 2.533 193 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 193 S C -0.469 173.982 174.600 -0.248 0.000 1.143 193 S CA -0.559 57.408 58.200 -0.388 0.000 0.891 193 S CB 2.539 65.525 63.200 -0.357 0.000 1.105 193 S HN 0.577 nan 8.310 nan 0.000 0.468 194 S N 0.897 116.445 115.700 -0.253 0.000 2.801 194 S HA 0.863 5.333 4.470 -0.000 0.000 0.312 194 S C -0.458 174.150 174.600 0.013 0.000 1.112 194 S CA -0.659 57.438 58.200 -0.172 0.000 0.943 194 S CB 1.245 64.135 63.200 -0.518 0.000 1.269 194 S HN 0.949 nan 8.310 nan 0.000 0.558 195 A N 1.089 124.106 122.820 0.329 0.000 2.260 195 A HA 0.404 4.724 4.320 -0.000 0.000 0.308 195 A C 0.918 178.555 177.584 0.089 0.000 1.254 195 A CA -0.385 51.767 52.037 0.192 0.000 0.874 195 A CB 0.217 19.317 19.000 0.168 0.000 1.153 195 A HN 0.820 nan 8.150 nan 0.000 0.527 196 K N 2.511 122.916 120.400 0.008 0.000 2.147 196 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 196 K C 1.798 178.361 176.600 -0.061 0.000 1.049 196 K CA 1.433 57.713 56.287 -0.012 0.000 0.936 196 K CB -0.093 32.383 32.500 -0.040 0.000 0.722 196 K HN 0.796 nan 8.250 nan 0.000 0.446 197 A N 1.069 123.809 122.820 -0.132 0.000 2.070 197 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 197 A C 1.842 179.255 177.584 -0.286 0.000 1.159 197 A CA 1.027 52.938 52.037 -0.209 0.000 0.656 197 A CB -0.251 18.587 19.000 -0.269 0.000 0.800 197 A HN 0.239 nan 8.150 nan 0.000 0.453 198 I N -1.892 118.472 120.570 -0.344 0.000 2.556 198 I HA 0.054 4.224 4.170 -0.000 0.000 0.251 198 I C 0.962 177.004 176.117 -0.124 0.000 1.105 198 I CA 0.673 61.763 61.300 -0.349 0.000 1.436 198 I CB -0.978 36.561 38.000 -0.768 0.000 1.139 198 I HN 0.369 nan 8.210 nan 0.000 0.438 199 C N 1.922 121.241 119.300 0.031 0.000 2.381 199 C HA 0.723 5.183 4.460 -0.000 0.000 0.328 199 C C 1.199 176.240 174.990 0.086 0.000 1.190 199 C CA -0.705 58.371 59.018 0.097 0.000 1.369 199 C CB 0.389 28.250 27.740 0.202 0.000 2.029 199 C HN 0.455 nan 8.230 nan 0.000 0.448 200 A N 3.810 126.657 122.820 0.045 0.000 2.346 200 A HA 0.165 4.485 4.320 -0.000 0.000 0.242 200 A C 0.512 178.117 177.584 0.034 0.000 1.323 200 A CA 0.161 52.210 52.037 0.020 0.000 0.940 200 A CB -0.923 18.070 19.000 -0.012 0.000 0.943 200 A HN 1.024 nan 8.150 nan 0.000 0.501 201 H N 0.300 119.376 119.070 0.012 0.000 2.815 201 H HA 0.210 4.766 4.556 -0.000 0.000 0.350 201 H C -1.680 173.643 175.328 -0.008 0.000 1.080 201 H CA -0.888 55.177 56.048 0.028 0.000 1.433 201 H CB 0.959 30.808 29.762 0.146 0.000 1.432 201 H HN 0.051 nan 8.280 nan 0.000 0.592 202 P HA -0.120 nan 4.420 nan 0.000 0.222 202 P C 1.119 178.316 177.300 -0.171 0.000 1.147 202 P CA 1.192 64.109 63.100 -0.306 0.000 0.790 202 P CB 0.243 31.723 31.700 -0.367 0.000 0.780 203 R N -1.330 119.197 120.500 0.044 0.000 2.235 203 R HA 0.051 4.391 4.340 -0.000 0.000 0.213 203 R C 0.440 176.592 176.300 -0.248 0.000 1.059 203 R CA 0.460 56.488 56.100 -0.120 0.000 0.997 203 R CB -0.337 29.799 30.300 -0.273 0.000 0.884 203 R HN 0.291 nan 8.270 nan 0.000 0.462 204 N N 0.522 119.155 118.700 -0.111 0.000 2.408 204 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 204 N C -0.412 174.984 175.510 -0.189 0.000 1.242 204 N CA -0.141 52.820 53.050 -0.147 0.000 0.959 204 N CB 0.757 39.235 38.487 -0.015 0.000 1.201 204 N HN -0.060 nan 8.380 nan 0.000 0.511 205 L N 1.243 122.356 121.223 -0.182 0.000 2.275 205 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 205 L C 0.353 177.148 176.870 -0.125 0.000 1.046 205 L CA -1.019 53.681 54.840 -0.233 0.000 0.805 205 L CB 0.867 42.793 42.059 -0.223 0.000 1.193 205 L HN 0.600 nan 8.230 nan 0.000 0.426 206 D N 0.412 120.733 120.400 -0.132 0.000 2.411 206 D HA 0.027 4.667 4.640 -0.000 0.000 0.251 206 D C 0.405 176.722 176.300 0.027 0.000 1.201 206 D CA -0.479 53.503 54.000 -0.030 0.000 0.996 206 D CB 0.766 41.560 40.800 -0.010 0.000 1.101 206 D HN 0.352 nan 8.370 nan 0.000 0.504 207 D N -0.793 119.658 120.400 0.085 0.000 2.144 207 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 207 D C 1.534 177.899 176.300 0.108 0.000 0.984 207 D CA 1.152 55.220 54.000 0.113 0.000 0.834 207 D CB -0.124 40.751 40.800 0.124 0.000 0.955 207 D HN 0.718 nan 8.370 nan 0.000 0.465 208 E N 0.360 120.644 120.200 0.140 0.000 2.072 208 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 208 E C 1.913 178.709 176.600 0.327 0.000 0.985 208 E CA 0.821 57.362 56.400 0.235 0.000 0.801 208 E CB 0.112 29.975 29.700 0.272 0.000 0.750 208 E HN 0.313 nan 8.360 nan 0.000 0.452 209 Q N 0.209 120.118 119.800 0.181 0.000 2.084 209 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 209 Q C 2.354 178.382 176.000 0.046 0.000 0.978 209 Q CA 1.587 57.346 55.803 -0.075 0.000 0.844 209 Q CB -0.113 28.239 28.738 -0.644 0.000 0.898 209 Q HN 0.403 nan 8.270 nan 0.000 0.426 210 I N 0.855 121.442 120.570 0.029 0.000 2.179 210 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 210 I C 2.203 178.370 176.117 0.083 0.000 1.088 210 I CA 1.284 62.613 61.300 0.048 0.000 1.357 210 I CB -0.258 37.768 38.000 0.044 0.000 1.051 210 I HN 0.143 nan 8.210 nan 0.000 0.409 211 K N 1.079 121.541 120.400 0.104 0.000 2.097 211 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 211 K C 1.229 177.919 176.600 0.150 0.000 1.049 211 K CA 0.976 57.329 56.287 0.110 0.000 0.933 211 K CB -0.304 32.261 32.500 0.108 0.000 0.717 211 K HN 0.300 nan 8.250 nan 0.000 0.442 215 E N 1.586 121.856 120.200 0.118 0.000 2.110 215 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 215 E C 1.953 178.617 176.600 0.106 0.000 0.988 215 E CA 1.811 58.274 56.400 0.104 0.000 0.804 215 E CB -0.171 29.596 29.700 0.112 0.000 0.745 215 E HN 0.497 nan 8.360 nan 0.000 0.458 216 H N 0.268 119.367 119.070 0.048 0.000 2.556 216 H HA -0.006 4.550 4.556 -0.000 0.000 0.268 216 H C -0.085 175.275 175.328 0.053 0.000 0.996 216 H CA 1.257 57.322 56.048 0.029 0.000 1.157 216 H CB 0.114 29.878 29.762 0.003 0.000 1.355 216 H HN 0.156 nan 8.280 nan 0.000 0.597 217 D N -0.135 120.376 120.400 0.185 0.000 2.699 217 D HA -0.149 4.491 4.640 -0.000 0.000 0.239 217 D C 0.015 176.488 176.300 0.289 0.000 1.136 217 D CA 0.784 54.920 54.000 0.226 0.000 0.668 217 D CB -1.192 39.713 40.800 0.175 0.000 1.060 217 D HN 0.556 nan 8.370 nan 0.000 0.429 221 H N 4.497 123.518 119.070 -0.083 0.000 2.581 221 H HA 0.497 5.053 4.556 0.000 0.000 0.308 221 H C -0.200 175.088 175.328 -0.067 0.000 1.040 221 H CA -0.530 55.481 56.048 -0.061 0.000 1.231 221 H CB 1.462 31.181 29.762 -0.071 0.000 1.396 221 H HN 0.366 nan 8.280 nan 0.000 0.467 222 V N 2.370 122.311 119.914 0.046 0.000 2.686 222 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 222 V C 0.672 176.704 176.094 -0.103 0.000 1.055 222 V CA -0.604 61.697 62.300 0.001 0.000 1.050 222 V CB 0.829 32.709 31.823 0.095 0.000 0.984 222 V HN 0.721 nan 8.190 nan 0.000 0.482 223 I N 3.610 124.090 120.570 -0.150 0.000 2.577 223 I HA 0.409 4.579 4.170 -0.000 0.000 0.300 223 I C -0.183 175.914 176.117 -0.034 0.000 0.990 223 I CA -0.751 60.425 61.300 -0.207 0.000 1.283 223 I CB 1.467 39.385 38.000 -0.136 0.000 1.411 223 I HN 0.662 nan 8.210 nan 0.000 0.515 224 F N 4.934 124.723 119.950 -0.269 0.000 2.925 224 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 224 F C 0.175 175.866 175.800 -0.182 0.000 1.189 224 F CA -0.437 57.352 58.000 -0.350 0.000 1.346 224 F CB -1.079 37.520 39.000 -0.667 0.000 0.954 224 F HN 0.325 nan 8.300 nan 0.000 0.506 225 H N 2.122 121.212 119.070 0.033 0.000 2.541 225 H HA 0.302 4.858 4.556 -0.000 0.000 0.316 225 H C -1.935 173.358 175.328 -0.058 0.000 1.043 225 H CA -2.550 53.510 56.048 0.019 0.000 1.232 225 H CB 2.090 31.960 29.762 0.180 0.000 1.406 225 H HN -0.083 nan 8.280 nan 0.000 0.469 226 P HA -0.185 nan 4.420 nan 0.000 0.217 226 P C 1.669 178.953 177.300 -0.028 0.000 1.148 226 P CA 0.602 63.718 63.100 0.026 0.000 0.828 226 P CB 0.342 32.025 31.700 -0.030 0.000 0.783 227 L N -1.862 119.320 121.223 -0.070 0.000 2.191 227 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 227 L C 1.533 177.964 176.870 -0.733 0.000 1.103 227 L CA 1.787 56.309 54.840 -0.530 0.000 0.769 227 L CB -0.989 40.490 42.059 -0.965 0.000 0.908 227 L HN -0.117 nan 8.230 nan 0.000 0.438 228 F N -2.447 117.364 119.950 -0.231 0.000 2.678 228 F HA 0.172 4.699 4.527 -0.000 0.000 0.305 228 F C 1.784 177.479 175.800 -0.175 0.000 1.090 228 F CA 0.195 58.040 58.000 -0.258 0.000 1.272 228 F CB -0.145 38.635 39.000 -0.367 0.000 1.060 228 F HN -0.116 nan 8.300 nan 0.000 0.576 229 T N -1.533 113.025 114.554 0.006 0.000 3.046 229 T HA 0.058 4.408 4.350 -0.000 0.000 0.242 229 T C 0.848 175.674 174.700 0.211 0.000 1.018 229 T CA 1.067 63.192 62.100 0.042 0.000 1.131 229 T CB 0.113 68.990 68.868 0.015 0.000 0.904 229 T HN 0.183 nan 8.240 nan 0.000 0.459 230 T N -0.273 114.331 114.554 0.083 0.000 2.900 230 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 230 T C 0.479 175.191 174.700 0.020 0.000 1.044 230 T CA -0.887 61.248 62.100 0.058 0.000 0.995 230 T CB 1.643 70.527 68.868 0.027 0.000 1.072 230 T HN -0.239 nan 8.240 nan 0.000 0.473 231 N N 1.555 120.263 118.700 0.015 0.000 2.205 231 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 231 N C 1.284 176.788 175.510 -0.010 0.000 1.015 231 N CA 1.750 54.801 53.050 0.003 0.000 0.862 231 N CB -0.180 38.305 38.487 -0.003 0.000 0.986 231 N HN 0.898 nan 8.380 nan 0.000 0.429 232 D N -1.136 119.257 120.400 -0.012 0.000 2.340 232 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 232 D C 1.202 177.487 176.300 -0.026 0.000 1.039 232 D CA 0.759 54.748 54.000 -0.017 0.000 0.866 232 D CB -0.262 40.531 40.800 -0.013 0.000 0.913 232 D HN 0.208 nan 8.370 nan 0.000 0.523 233 G N -0.558 108.222 108.800 -0.034 0.000 2.179 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 233 G C 0.013 174.891 174.900 -0.037 0.000 0.977 233 G CA 0.355 45.424 45.100 -0.051 0.000 0.641 233 G HN 0.421 nan 8.290 nan 0.000 0.533 234 V N 0.487 120.387 119.914 -0.024 0.000 2.409 234 V HA 0.875 4.995 4.120 -0.000 0.000 0.291 234 V C 0.345 176.431 176.094 -0.013 0.000 1.020 234 V CA -0.083 62.205 62.300 -0.020 0.000 0.848 234 V CB 1.405 33.218 31.823 -0.016 0.000 0.990 234 V HN 1.390 nan 8.190 nan 0.000 0.430 235 A N 3.945 126.755 122.820 -0.016 0.000 2.515 235 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 235 A C -1.217 176.351 177.584 -0.026 0.000 1.059 235 A CA -0.606 51.423 52.037 -0.013 0.000 0.698 235 A CB 1.977 20.972 19.000 -0.008 0.000 1.289 235 A HN 0.850 nan 8.150 nan 0.000 0.404 236 D N 0.038 120.424 120.400 -0.023 0.000 2.654 236 D HA 0.479 5.119 4.640 -0.000 0.000 0.255 236 D C 0.778 177.052 176.300 -0.044 0.000 1.101 236 D CA -0.674 53.304 54.000 -0.037 0.000 1.116 236 D CB 0.219 41.007 40.800 -0.020 0.000 1.348 236 D HN 0.237 nan 8.370 nan 0.000 0.609 237 I N -0.078 120.466 120.570 -0.043 0.000 2.208 237 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 237 I C 2.035 178.181 176.117 0.049 0.000 1.097 237 I CA 1.176 62.470 61.300 -0.010 0.000 1.363 237 I CB -0.171 37.857 38.000 0.047 0.000 1.051 237 I HN 0.374 nan 8.210 nan 0.000 0.413 238 E N 0.720 120.940 120.200 0.034 0.000 2.110 238 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 238 E C 1.683 178.294 176.600 0.019 0.000 0.988 238 E CA 1.179 57.593 56.400 0.022 0.000 0.804 238 E CB -0.303 29.417 29.700 0.034 0.000 0.745 238 E HN 0.526 nan 8.360 nan 0.000 0.458 239 D N 0.436 120.855 120.400 0.030 0.000 2.117 239 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 239 D C 2.147 178.529 176.300 0.137 0.000 0.987 239 D CA 0.689 54.724 54.000 0.058 0.000 0.829 239 D CB -0.172 40.656 40.800 0.047 0.000 0.961 239 D HN 0.038 nan 8.370 nan 0.000 0.460 240 V N 1.490 121.466 119.914 0.105 0.000 2.343 240 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 240 V C 2.552 178.775 176.094 0.215 0.000 1.051 240 V CA 1.101 63.490 62.300 0.150 0.000 1.036 240 V CB -0.386 31.445 31.823 0.013 0.000 0.654 240 V HN 0.188 nan 8.190 nan 0.000 0.451 241 I N -0.559 120.099 120.570 0.146 0.000 2.361 241 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 241 I C 2.709 178.857 176.117 0.051 0.000 1.133 241 I CA 0.989 62.335 61.300 0.077 0.000 1.413 241 I CB -0.441 37.511 38.000 -0.079 0.000 1.073 241 I HN 0.221 nan 8.210 nan 0.000 0.424 242 R N 0.293 120.811 120.500 0.030 0.000 2.117 242 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 242 R C 2.093 178.371 176.300 -0.036 0.000 1.143 242 R CA 1.406 57.489 56.100 -0.028 0.000 0.968 242 R CB -1.230 29.013 30.300 -0.095 0.000 0.863 242 R HN 0.558 nan 8.270 nan 0.000 0.444 243 H N -0.068 119.024 119.070 0.037 0.000 2.395 243 H HA 0.048 4.604 4.556 0.000 0.000 0.299 243 H C 2.286 177.643 175.328 0.048 0.000 1.070 243 H CA 1.217 57.294 56.048 0.049 0.000 1.356 243 H CB 0.013 29.795 29.762 0.033 0.000 1.401 243 H HN 0.136 nan 8.280 nan 0.000 0.524 244 I N 1.014 121.655 120.570 0.118 0.000 2.179 244 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 244 I C 2.084 178.207 176.117 0.010 0.000 1.088 244 I CA 1.131 62.393 61.300 -0.063 0.000 1.357 244 I CB -0.160 37.697 38.000 -0.240 0.000 1.051 244 I HN 0.097 nan 8.210 nan 0.000 0.409 245 D N -0.169 120.302 120.400 0.117 0.000 2.104 245 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 245 D C 2.005 178.379 176.300 0.124 0.000 0.994 245 D CA 1.707 55.810 54.000 0.173 0.000 0.830 245 D CB -0.541 40.328 40.800 0.116 0.000 0.959 245 D HN 0.427 nan 8.370 nan 0.000 0.452 246 H N 0.393 119.469 119.070 0.009 0.000 2.319 246 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 246 H C 2.166 177.503 175.328 0.015 0.000 1.092 246 H CA 1.382 57.426 56.048 -0.007 0.000 1.302 246 H CB -0.360 29.367 29.762 -0.057 0.000 1.373 246 H HN 0.086 nan 8.280 nan 0.000 0.497 247 I N -0.799 119.791 120.570 0.033 0.000 2.315 247 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 247 I C 2.437 178.538 176.117 -0.025 0.000 1.117 247 I CA 0.794 62.081 61.300 -0.021 0.000 1.404 247 I CB -0.288 37.719 38.000 0.012 0.000 1.071 247 I HN 0.411 nan 8.210 nan 0.000 0.419 248 C N 0.627 119.941 119.300 0.024 0.000 2.429 248 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 248 C C 2.685 177.698 174.990 0.039 0.000 1.262 248 C CA 0.947 60.014 59.018 0.081 0.000 1.733 248 C CB -0.983 26.874 27.740 0.195 0.000 2.010 248 C HN 0.483 nan 8.230 nan 0.000 0.483 249 E N 0.400 120.595 120.200 -0.009 0.000 2.153 249 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 249 E C 1.767 178.319 176.600 -0.080 0.000 0.988 249 E CA 0.870 57.244 56.400 -0.042 0.000 0.811 249 E CB -0.114 29.542 29.700 -0.074 0.000 0.746 249 E HN 0.619 nan 8.360 nan 0.000 0.466 250 L N -0.923 120.218 121.223 -0.136 0.000 2.610 250 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 250 L C 1.178 178.031 176.870 -0.028 0.000 1.149 250 L CA 0.453 55.231 54.840 -0.102 0.000 0.872 250 L CB 0.052 42.028 42.059 -0.139 0.000 0.992 250 L HN 0.336 nan 8.230 nan 0.000 0.447 251 G N -0.372 108.424 108.800 -0.006 0.000 2.138 251 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 251 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 251 G C 0.284 175.206 174.900 0.037 0.000 0.998 251 G CA -0.299 44.815 45.100 0.023 0.000 0.668 251 G HN 0.498 nan 8.290 nan 0.000 0.516 255 N N 0.859 119.563 118.700 0.005 0.000 2.235 255 N HA 0.239 4.979 4.740 -0.000 0.000 0.231 255 N C -0.496 174.917 175.510 -0.161 0.000 1.177 255 N CA 0.193 53.163 53.050 -0.132 0.000 0.874 255 N CB 1.332 39.774 38.487 -0.074 0.000 1.097 255 N HN 0.082 nan 8.380 nan 0.000 0.518 256 I N 0.547 121.062 120.570 -0.092 0.000 2.377 256 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 256 I C 0.671 176.618 176.117 -0.284 0.000 0.987 256 I CA -0.575 60.622 61.300 -0.171 0.000 1.185 256 I CB 1.931 39.835 38.000 -0.161 0.000 1.341 256 I HN -0.092 nan 8.210 nan 0.000 0.455 257 G N 4.610 113.062 108.800 -0.580 0.000 2.975 257 G HA2 0.691 4.651 3.960 -0.000 0.000 0.291 257 G HA3 0.691 4.651 3.960 -0.000 0.000 0.291 257 G C -1.586 173.045 174.900 -0.448 0.000 1.334 257 G CA -0.405 44.244 45.100 -0.751 0.000 0.843 257 G HN 0.216 nan 8.290 nan 0.000 0.548 258 F N -0.089 119.906 119.950 0.076 0.000 2.469 258 F HA 0.707 5.234 4.527 -0.000 0.000 0.332 258 F C 0.698 176.540 175.800 0.069 0.000 1.103 258 F CA -1.654 56.401 58.000 0.091 0.000 0.979 258 F CB 2.380 41.525 39.000 0.241 0.000 1.137 258 F HN 0.592 nan 8.300 nan 0.000 0.463 259 G N 0.322 109.131 108.800 0.014 0.000 3.881 259 G HA2 0.339 4.299 3.960 -0.000 0.000 0.319 259 G HA3 0.339 4.299 3.960 -0.000 0.000 0.319 259 G C 0.572 175.231 174.900 -0.402 0.000 1.472 259 G CA -0.109 44.926 45.100 -0.109 0.000 0.851 259 G HN 0.702 nan 8.290 nan 0.000 0.495 260 S N 1.201 116.501 115.700 -0.666 0.000 2.374 260 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 260 S C 1.318 175.553 174.600 -0.609 0.000 1.037 260 S CA 1.448 58.946 58.200 -1.170 0.000 1.024 260 S CB -0.141 62.358 63.200 -1.169 0.000 0.861 260 S HN 0.722 nan 8.310 nan 0.000 0.456 261 D N -0.858 119.371 120.400 -0.284 0.000 2.981 261 D HA -0.149 4.491 4.640 -0.000 0.000 0.223 261 D C -0.844 175.448 176.300 -0.013 0.000 1.151 261 D CA 0.323 54.282 54.000 -0.068 0.000 0.827 261 D CB -2.194 38.626 40.800 0.033 0.000 1.101 261 D HN 0.370 nan 8.370 nan 0.000 0.426 262 F N 0.910 120.866 119.950 0.010 0.000 2.595 262 F HA 0.136 4.663 4.527 -0.000 0.000 0.359 262 F C 1.990 177.819 175.800 0.049 0.000 1.147 262 F CA 0.750 58.787 58.000 0.062 0.000 1.341 262 F CB 0.299 39.338 39.000 0.064 0.000 1.104 262 F HN 0.033 nan 8.300 nan 0.000 0.603 263 D N 0.716 121.324 120.400 0.347 0.000 2.946 263 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 263 D C 1.111 177.484 176.300 0.121 0.000 1.068 263 D CA 1.393 55.513 54.000 0.201 0.000 1.011 263 D CB -1.259 39.645 40.800 0.173 0.000 1.105 263 D HN 0.793 nan 8.370 nan 0.000 0.425 264 G N 0.193 109.045 108.800 0.088 0.000 3.805 264 G HA2 0.491 4.451 3.960 -0.000 0.000 0.290 264 G HA3 0.491 4.451 3.960 -0.000 0.000 0.290 264 G C 0.329 175.248 174.900 0.032 0.000 1.077 264 G CA -0.181 44.935 45.100 0.027 0.000 0.852 264 G HN 0.256 nan 8.290 nan 0.000 0.531 265 I N 0.863 121.392 120.570 -0.069 0.000 2.411 265 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 265 I C -1.688 174.188 176.117 -0.401 0.000 1.012 265 I CA -2.086 58.999 61.300 -0.359 0.000 1.119 265 I CB 2.792 40.509 38.000 -0.471 0.000 1.261 265 I HN -0.099 nan 8.210 nan 0.000 0.448 266 P HA -0.058 nan 4.420 nan 0.000 0.214 266 P C -0.476 176.657 177.300 -0.280 0.000 1.162 266 P CA 1.357 64.343 63.100 -0.190 0.000 0.879 266 P CB 0.241 31.893 31.700 -0.080 0.000 0.786 267 D N -1.606 118.591 120.400 -0.337 0.000 2.498 267 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 267 D C -0.427 175.665 176.300 -0.347 0.000 1.070 267 D CA -0.398 53.440 54.000 -0.269 0.000 0.842 267 D CB 1.309 42.033 40.800 -0.128 0.000 1.361 267 D HN 0.144 nan 8.370 nan 0.000 0.484 268 H N -0.634 118.384 119.070 -0.086 0.000 2.488 268 H HA 0.286 4.842 4.556 -0.000 0.000 0.347 268 H C 0.136 175.412 175.328 -0.087 0.000 1.174 268 H CA -0.695 55.305 56.048 -0.080 0.000 1.307 268 H CB 1.245 30.995 29.762 -0.021 0.000 1.517 268 H HN 0.011 nan 8.280 nan 0.000 0.554 269 V N 2.639 122.575 119.914 0.037 0.000 2.557 269 V HA -0.103 4.017 4.120 -0.000 0.000 0.301 269 V C 0.647 176.712 176.094 -0.049 0.000 1.026 269 V CA 0.100 62.373 62.300 -0.045 0.000 1.137 269 V CB 0.031 31.767 31.823 -0.144 0.000 0.917 269 V HN 0.642 nan 8.190 nan 0.000 0.484 270 K N 4.061 124.433 120.400 -0.047 0.000 2.447 270 K HA 0.291 4.611 4.320 -0.000 0.000 0.281 270 K C 1.177 177.724 176.600 -0.088 0.000 1.031 270 K CA 0.903 57.159 56.287 -0.051 0.000 1.019 270 K CB -0.027 32.452 32.500 -0.035 0.000 0.918 270 K HN 1.063 nan 8.250 nan 0.000 0.476 271 G N 3.398 112.133 108.800 -0.107 0.000 2.213 271 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 271 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 271 G C 0.204 174.979 174.900 -0.209 0.000 0.991 271 G CA 0.105 45.125 45.100 -0.133 0.000 0.629 271 G HN 0.583 nan 8.290 nan 0.000 0.517 272 L N 1.619 122.700 121.223 -0.236 0.000 2.960 272 L HA 0.293 4.633 4.340 -0.000 0.000 0.274 272 L C 1.473 178.243 176.870 -0.166 0.000 1.327 272 L CA -0.220 54.452 54.840 -0.281 0.000 0.860 272 L CB 0.532 42.296 42.059 -0.493 0.000 1.239 272 L HN 0.291 nan 8.230 nan 0.000 0.551 273 E N 0.040 120.022 120.200 -0.364 0.000 2.481 273 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 273 E C -0.072 176.091 176.600 -0.728 0.000 1.047 273 E CA 0.378 56.415 56.400 -0.605 0.000 0.867 273 E CB -0.062 29.391 29.700 -0.412 0.000 0.858 273 E HN 0.708 nan 8.360 nan 0.000 0.513 274 H N -4.364 114.344 119.070 -0.603 0.000 2.917 274 H HA 0.622 5.178 4.556 -0.000 0.000 0.299 274 H C 0.325 175.015 175.328 -1.063 0.000 1.418 274 H CA -0.308 55.128 56.048 -1.020 0.000 1.138 274 H CB 0.578 29.989 29.762 -0.584 0.000 1.830 274 H HN -0.152 nan 8.280 nan 0.000 0.514 275 A N 0.333 122.644 122.820 -0.848 0.000 2.070 275 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 275 A C 2.202 179.841 177.584 0.092 0.000 1.159 275 A CA 1.634 53.532 52.037 -0.232 0.000 0.656 275 A CB -1.488 17.504 19.000 -0.013 0.000 0.800 275 A HN 0.955 nan 8.150 nan 0.000 0.453 276 G N -0.875 108.054 108.800 0.215 0.000 2.625 276 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 276 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 276 G C 1.230 176.151 174.900 0.034 0.000 1.132 276 G CA 0.519 45.733 45.100 0.190 0.000 0.782 276 G HN 0.388 nan 8.290 nan 0.000 0.538 277 K N -0.232 120.065 120.400 -0.171 0.000 2.404 277 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 277 K C 1.178 177.773 176.600 -0.010 0.000 1.023 277 K CA -0.487 55.695 56.287 -0.175 0.000 1.094 277 K CB -0.027 32.256 32.500 -0.362 0.000 0.841 277 K HN 0.352 nan 8.250 nan 0.000 0.523 278 Y N 2.327 122.657 120.300 0.050 0.000 2.181 278 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 278 Y C 2.322 178.319 175.900 0.162 0.000 1.146 278 Y CA 1.575 59.766 58.100 0.151 0.000 1.164 278 Y CB 0.239 38.818 38.460 0.198 0.000 0.982 278 Y HN 0.097 nan 8.280 nan 0.000 0.515 279 Q N -0.074 119.896 119.800 0.284 0.000 2.119 279 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 279 Q C 1.815 177.898 176.000 0.138 0.000 0.972 279 Q CA 1.196 57.114 55.803 0.192 0.000 0.847 279 Q CB -0.557 28.254 28.738 0.122 0.000 0.903 279 Q HN 0.518 nan 8.270 nan 0.000 0.433 280 N N 0.557 119.318 118.700 0.101 0.000 2.104 280 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 280 N C 1.446 177.012 175.510 0.093 0.000 1.024 280 N CA 0.796 53.883 53.050 0.061 0.000 0.853 280 N CB -0.581 37.912 38.487 0.010 0.000 1.008 280 N HN 0.179 nan 8.380 nan 0.000 0.424 281 F N 1.746 121.655 119.950 -0.067 0.000 2.095 281 F HA -0.047 4.480 4.527 0.000 0.000 0.298 281 F C 1.993 177.802 175.800 0.014 0.000 1.104 281 F CA 1.109 59.037 58.000 -0.120 0.000 1.232 281 F CB -0.515 38.306 39.000 -0.299 0.000 0.987 281 F HN -0.046 nan 8.300 nan 0.000 0.475 282 L N -0.199 121.035 121.223 0.018 0.000 2.131 282 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 282 L C 2.319 179.186 176.870 -0.005 0.000 1.092 282 L CA 1.642 56.476 54.840 -0.010 0.000 0.759 282 L CB -0.876 41.275 42.059 0.152 0.000 0.903 282 L HN 0.208 nan 8.230 nan 0.000 0.435 283 E N -0.300 119.914 120.200 0.022 0.000 2.077 283 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 283 E C 2.120 178.730 176.600 0.016 0.000 0.989 283 E CA 1.806 58.222 56.400 0.026 0.000 0.800 283 E CB -0.072 29.646 29.700 0.031 0.000 0.746 283 E HN 0.428 nan 8.360 nan 0.000 0.452 284 T N 1.424 115.977 114.554 -0.001 0.000 2.777 284 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 284 T C 1.931 176.687 174.700 0.092 0.000 1.040 284 T CA 0.655 62.774 62.100 0.032 0.000 1.141 284 T CB -0.212 68.676 68.868 0.035 0.000 0.868 284 T HN 0.080 nan 8.240 nan 0.000 0.444 285 L N 0.839 122.042 121.223 -0.033 0.000 2.129 285 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 285 L C 2.804 179.829 176.870 0.258 0.000 1.087 285 L CA 1.295 56.209 54.840 0.124 0.000 0.757 285 L CB -0.762 41.296 42.059 -0.002 0.000 0.896 285 L HN 0.384 nan 8.230 nan 0.000 0.434 286 G N -0.663 108.217 108.800 0.133 0.000 2.625 286 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 286 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 286 G C 1.561 176.487 174.900 0.042 0.000 1.132 286 G CA 0.171 45.334 45.100 0.105 0.000 0.782 286 G HN 0.371 nan 8.290 nan 0.000 0.538 287 K N -0.448 119.949 120.400 -0.005 0.000 2.296 287 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 287 K C 1.580 177.983 176.600 -0.328 0.000 1.048 287 K CA 0.648 56.815 56.287 -0.200 0.000 0.966 287 K CB 0.013 32.294 32.500 -0.365 0.000 0.754 287 K HN 0.386 nan 8.250 nan 0.000 0.466 288 H N -1.669 117.364 119.070 -0.061 0.000 2.729 288 H HA 0.155 4.711 4.556 -0.000 0.000 0.263 288 H C -0.227 174.790 175.328 -0.518 0.000 0.961 288 H CA 0.355 56.237 56.048 -0.277 0.000 1.217 288 H CB 0.683 30.262 29.762 -0.306 0.000 1.447 288 H HN 0.000 nan 8.280 nan 0.000 0.496 289 Y N 0.733 121.131 120.300 0.163 0.000 2.524 289 Y HA 0.178 4.728 4.550 -0.000 0.000 0.347 289 Y C 0.579 176.509 175.900 0.050 0.000 1.005 289 Y CA -1.236 56.938 58.100 0.124 0.000 1.025 289 Y CB 1.238 39.815 38.460 0.196 0.000 1.275 289 Y HN -0.089 nan 8.280 nan 0.000 0.460 290 T N -1.874 112.782 114.554 0.170 0.000 2.795 290 T HA 0.081 4.431 4.350 -0.000 0.000 0.314 290 T C 1.226 175.964 174.700 0.064 0.000 1.069 290 T CA -0.347 61.801 62.100 0.080 0.000 1.071 290 T CB 0.891 69.786 68.868 0.046 0.000 0.988 290 T HN 0.839 nan 8.240 nan 0.000 0.543 291 K N 0.209 120.631 120.400 0.036 0.000 2.063 291 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 291 K C 2.301 178.894 176.600 -0.011 0.000 1.048 291 K CA 1.544 57.845 56.287 0.023 0.000 0.928 291 K CB -0.195 32.316 32.500 0.019 0.000 0.713 291 K HN 0.795 nan 8.250 nan 0.000 0.442 292 E N 1.237 121.423 120.200 -0.022 0.000 2.118 292 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 292 E C 1.413 177.936 176.600 -0.128 0.000 0.992 292 E CA 1.594 57.961 56.400 -0.054 0.000 0.804 292 E CB 0.062 29.740 29.700 -0.036 0.000 0.741 292 E HN 0.449 nan 8.360 nan 0.000 0.458 293 E N -0.130 119.983 120.200 -0.145 0.000 2.072 293 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 293 E C 2.271 178.494 176.600 -0.630 0.000 0.982 293 E CA 1.093 57.280 56.400 -0.355 0.000 0.803 293 E CB 0.146 29.743 29.700 -0.171 0.000 0.755 293 E HN 0.094 nan 8.360 nan 0.000 0.453 294 V N 1.610 121.367 119.914 -0.261 0.000 2.343 294 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 294 V C 2.020 178.058 176.094 -0.093 0.000 1.051 294 V CA 1.783 64.019 62.300 -0.108 0.000 1.036 294 V CB -0.421 31.455 31.823 0.089 0.000 0.654 294 V HN 0.244 nan 8.190 nan 0.000 0.451 295 E N 0.182 120.326 120.200 -0.093 0.000 2.153 295 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 295 E C 2.307 178.838 176.600 -0.115 0.000 0.988 295 E CA 1.130 57.496 56.400 -0.056 0.000 0.811 295 E CB -0.438 29.240 29.700 -0.036 0.000 0.746 295 E HN 0.674 nan 8.360 nan 0.000 0.466 296 G N 1.064 109.714 108.800 -0.249 0.000 2.459 296 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 296 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 296 G C 1.177 175.951 174.900 -0.209 0.000 1.183 296 G CA 0.780 45.720 45.100 -0.266 0.000 0.776 296 G HN 0.139 nan 8.290 nan 0.000 0.552 297 F N 1.840 121.662 119.950 -0.213 0.000 2.134 297 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 297 F C 3.035 178.398 175.800 -0.728 0.000 1.097 297 F CA 0.320 58.051 58.000 -0.448 0.000 1.264 297 F CB -1.116 37.683 39.000 -0.334 0.000 1.001 297 F HN 0.269 nan 8.300 nan 0.000 0.479 298 A N -0.733 121.989 122.820 -0.163 0.000 1.930 298 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 298 A C 2.065 179.624 177.584 -0.042 0.000 1.175 298 A CA 2.673 54.698 52.037 -0.019 0.000 0.627 298 A CB -0.591 18.537 19.000 0.214 0.000 0.815 298 A HN 0.450 nan 8.150 nan 0.000 0.443 299 S N -3.271 112.418 115.700 -0.018 0.000 2.501 299 S HA 0.080 4.550 4.470 -0.000 0.000 0.250 299 S C 1.557 176.219 174.600 0.103 0.000 0.959 299 S CA 0.507 58.741 58.200 0.057 0.000 1.250 299 S CB -0.571 62.671 63.200 0.071 0.000 0.933 299 S HN 0.411 nan 8.310 nan 0.000 0.420 300 R N 1.788 122.316 120.500 0.046 0.000 2.096 300 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 300 R C 1.594 177.943 176.300 0.081 0.000 1.127 300 R CA 1.935 58.064 56.100 0.049 0.000 0.968 300 R CB -0.424 29.876 30.300 0.001 0.000 0.861 300 R HN 0.442 nan 8.270 nan 0.000 0.440 301 N N 0.378 119.120 118.700 0.070 0.000 2.043 301 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 301 N C 1.486 177.143 175.510 0.244 0.000 1.037 301 N CA 1.432 54.559 53.050 0.128 0.000 0.851 301 N CB -0.621 37.887 38.487 0.036 0.000 1.027 301 N HN 0.182 nan 8.380 nan 0.000 0.422 302 F N 1.581 121.565 119.950 0.057 0.000 2.126 302 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 302 F C 2.021 177.898 175.800 0.127 0.000 1.096 302 F CA 1.070 59.138 58.000 0.114 0.000 1.255 302 F CB -0.218 38.867 39.000 0.141 0.000 0.997 302 F HN -0.028 nan 8.300 nan 0.000 0.479 303 L N 0.050 121.411 121.223 0.230 0.000 2.275 303 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 303 L C 1.568 178.428 176.870 -0.018 0.000 1.119 303 L CA 0.745 55.644 54.840 0.099 0.000 0.790 303 L CB -0.698 41.442 42.059 0.136 0.000 0.919 303 L HN 0.135 nan 8.230 nan 0.000 0.443 304 N N -0.944 117.765 118.700 0.013 0.000 2.467 304 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 304 N C 0.617 175.961 175.510 -0.275 0.000 1.106 304 N CA 0.714 53.706 53.050 -0.097 0.000 0.892 304 N CB 0.018 38.460 38.487 -0.075 0.000 0.969 304 N HN 0.409 nan 8.380 nan 0.000 0.454 305 H N -0.765 118.187 119.070 -0.195 0.000 2.567 305 H HA 0.328 4.884 4.556 -0.000 0.000 0.267 305 H C -0.127 174.963 175.328 -0.396 0.000 1.148 305 H CA -0.347 55.579 56.048 -0.204 0.000 1.031 305 H CB 0.302 30.001 29.762 -0.105 0.000 1.691 305 H HN -0.048 nan 8.280 nan 0.000 0.588 306 L N 2.055 122.993 121.223 -0.475 0.000 2.453 306 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 306 L C -1.954 174.404 176.870 -0.852 0.000 1.182 306 L CA -1.935 52.381 54.840 -0.873 0.000 0.858 306 L CB 0.327 41.975 42.059 -0.685 0.000 1.120 306 L HN -0.000 nan 8.230 nan 0.000 0.474 307 P HA 0.137 nan 4.420 nan 0.000 0.265 307 P C -0.775 176.085 177.300 -0.732 0.000 1.193 307 P CA 0.197 62.493 63.100 -1.339 0.000 0.765 307 P CB 0.810 31.393 31.700 -1.863 0.000 0.823 308 K N 0.000 120.156 120.400 -0.406 0.000 2.780 308 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 308 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 308 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543