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 3dfs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.089 177.300 -0.352 0.000 1.155 1 P CA 0.000 62.999 63.100 -0.168 0.000 0.800 1 P CB 0.000 31.572 31.700 -0.214 0.000 0.726 2 H N 0.516 119.567 119.070 -0.030 0.000 2.495 2 H HA 0.481 5.038 4.556 0.002 0.000 0.348 2 H C -0.462 174.736 175.328 -0.217 0.000 1.113 2 H CA -0.404 55.571 56.048 -0.121 0.000 1.195 2 H CB 2.638 32.331 29.762 -0.115 0.000 1.521 2 H HN -0.015 nan 8.280 nan 0.000 0.509 3 S N 2.240 117.833 115.700 -0.178 0.000 2.537 3 S HA 0.180 4.651 4.470 0.002 0.000 0.275 3 S C -0.395 173.936 174.600 -0.448 0.000 1.272 3 S CA -0.459 57.598 58.200 -0.238 0.000 1.050 3 S CB 0.146 63.260 63.200 -0.143 0.000 0.961 3 S HN 0.581 nan 8.310 nan 0.000 0.496 4 H N 3.890 122.896 119.070 -0.106 0.000 2.429 4 H HA 0.276 4.833 4.556 0.002 0.000 0.231 4 H C -2.406 172.854 175.328 -0.114 0.000 1.416 4 H CA -1.479 54.516 56.048 -0.090 0.000 1.443 4 H CB 0.038 29.750 29.762 -0.083 0.000 1.591 4 H HN 0.532 nan 8.280 nan 0.000 0.507 5 P HA -0.139 nan 4.420 nan 0.000 0.255 5 P C 0.849 178.131 177.300 -0.031 0.000 1.123 5 P CA 0.412 63.485 63.100 -0.046 0.000 0.766 5 P CB 0.597 32.272 31.700 -0.042 0.000 0.705 6 A N 4.033 126.831 122.820 -0.037 0.000 1.970 6 A HA 0.089 4.410 4.320 0.002 0.000 0.216 6 A C 0.732 178.301 177.584 -0.026 0.000 1.170 6 A CA 1.008 53.040 52.037 -0.009 0.000 0.645 6 A CB -0.101 18.920 19.000 0.036 0.000 0.816 6 A HN 0.505 nan 8.150 nan 0.000 0.447 7 L N -0.423 120.763 121.223 -0.062 0.000 2.388 7 L HA 0.423 4.764 4.340 0.002 0.000 0.264 7 L C 0.187 176.990 176.870 -0.110 0.000 0.998 7 L CA -0.821 53.961 54.840 -0.097 0.000 0.817 7 L CB 2.324 44.282 42.059 -0.169 0.000 1.338 7 L HN 0.212 nan 8.230 nan 0.000 0.414 8 T N -2.499 111.998 114.554 -0.094 0.000 2.847 8 T HA 0.348 4.699 4.350 0.002 0.000 0.279 8 T C -2.097 172.537 174.700 -0.109 0.000 0.984 8 T CA -1.776 60.276 62.100 -0.082 0.000 0.988 8 T CB 1.538 70.374 68.868 -0.053 0.000 1.040 8 T HN 0.304 nan 8.240 nan 0.000 0.528 9 P HA -0.058 nan 4.420 nan 0.000 0.218 9 P C 1.139 178.396 177.300 -0.072 0.000 1.148 9 P CA 0.971 64.021 63.100 -0.085 0.000 0.822 9 P CB 0.066 31.735 31.700 -0.052 0.000 0.784 10 E N -0.622 119.546 120.200 -0.054 0.000 2.072 10 E HA -0.156 4.195 4.350 0.002 0.000 0.191 10 E C 2.121 178.698 176.600 -0.038 0.000 0.985 10 E CA 1.136 57.515 56.400 -0.036 0.000 0.801 10 E CB -0.816 28.870 29.700 -0.025 0.000 0.750 10 E HN 0.373 nan 8.360 nan 0.000 0.452 11 Q N 0.318 120.084 119.800 -0.058 0.000 2.119 11 Q HA -0.080 4.261 4.340 0.002 0.000 0.201 11 Q C 1.960 177.914 176.000 -0.077 0.000 0.972 11 Q CA 1.095 56.865 55.803 -0.054 0.000 0.847 11 Q CB -0.029 28.672 28.738 -0.061 0.000 0.903 11 Q HN 0.164 nan 8.270 nan 0.000 0.433 12 K N 0.823 121.114 120.400 -0.182 0.000 2.025 12 K HA -0.165 4.157 4.320 0.002 0.000 0.207 12 K C 2.081 178.692 176.600 0.019 0.000 1.049 12 K CA 1.114 57.215 56.287 -0.311 0.000 0.933 12 K CB -0.081 32.043 32.500 -0.627 0.000 0.714 12 K HN 0.029 nan 8.250 nan 0.000 0.438 13 K N 1.667 122.070 120.400 0.005 0.000 2.063 13 K HA -0.256 4.065 4.320 0.002 0.000 0.208 13 K C 2.101 178.741 176.600 0.067 0.000 1.048 13 K CA 1.870 58.186 56.287 0.049 0.000 0.928 13 K CB -0.013 32.495 32.500 0.013 0.000 0.713 13 K HN 0.157 nan 8.250 nan 0.000 0.442 14 E N 0.605 120.835 120.200 0.049 0.000 2.051 14 E HA -0.209 4.142 4.350 0.002 0.000 0.192 14 E C 2.132 178.786 176.600 0.090 0.000 0.991 14 E CA 1.312 57.745 56.400 0.056 0.000 0.799 14 E CB -0.102 29.621 29.700 0.039 0.000 0.748 14 E HN 0.370 nan 8.360 nan 0.000 0.449 15 L N 0.385 121.682 121.223 0.123 0.000 2.017 15 L HA -0.156 4.185 4.340 0.002 0.000 0.208 15 L C 2.854 179.833 176.870 0.182 0.000 1.073 15 L CA 1.277 56.214 54.840 0.162 0.000 0.745 15 L CB -0.523 41.674 42.059 0.229 0.000 0.894 15 L HN 0.182 nan 8.230 nan 0.000 0.432 16 S N -0.342 115.511 115.700 0.255 0.000 2.368 16 S HA -0.204 4.268 4.470 0.002 0.000 0.225 16 S C 1.658 176.410 174.600 0.254 0.000 1.030 16 S CA 1.601 59.954 58.200 0.255 0.000 0.999 16 S CB -0.227 63.136 63.200 0.271 0.000 0.844 16 S HN 0.384 nan 8.310 nan 0.000 0.459 17 D N 1.212 121.695 120.400 0.138 0.000 2.117 17 D HA -0.046 4.595 4.640 0.002 0.000 0.197 17 D C 1.871 178.230 176.300 0.097 0.000 0.987 17 D CA 1.139 55.191 54.000 0.087 0.000 0.829 17 D CB -0.396 40.430 40.800 0.043 0.000 0.961 17 D HN 0.469 nan 8.370 nan 0.000 0.460 18 I N 1.050 121.671 120.570 0.085 0.000 2.179 18 I HA -0.256 3.915 4.170 0.002 0.000 0.242 18 I C 2.489 178.609 176.117 0.005 0.000 1.088 18 I CA 1.083 62.416 61.300 0.055 0.000 1.357 18 I CB -0.263 37.782 38.000 0.074 0.000 1.051 18 I HN -0.074 nan 8.210 nan 0.000 0.409 19 A N 0.203 123.025 122.820 0.004 0.000 1.908 19 A HA -0.282 4.039 4.320 0.002 0.000 0.218 19 A C 2.067 179.562 177.584 -0.147 0.000 1.181 19 A CA 1.998 53.971 52.037 -0.107 0.000 0.627 19 A CB -1.079 17.851 19.000 -0.117 0.000 0.818 19 A HN 0.452 nan 8.150 nan 0.000 0.445 20 H N -0.808 118.219 119.070 -0.072 0.000 2.389 20 H HA 0.013 4.570 4.556 0.002 0.000 0.299 20 H C 2.335 177.617 175.328 -0.077 0.000 1.081 20 H CA 1.600 57.608 56.048 -0.067 0.000 1.345 20 H CB -0.027 29.711 29.762 -0.039 0.000 1.393 20 H HN 0.411 nan 8.280 nan 0.000 0.520 21 R N 0.063 120.590 120.500 0.045 0.000 2.096 21 R HA -0.085 4.256 4.340 0.002 0.000 0.235 21 R C 2.135 178.390 176.300 -0.075 0.000 1.127 21 R CA 1.432 57.528 56.100 -0.006 0.000 0.968 21 R CB -0.259 30.043 30.300 0.003 0.000 0.861 21 R HN 0.351 nan 8.270 nan 0.000 0.440 22 I N 0.715 121.197 120.570 -0.146 0.000 2.286 22 I HA -0.179 3.993 4.170 0.002 0.000 0.248 22 I C 1.737 177.703 176.117 -0.252 0.000 1.115 22 I CA 1.104 62.254 61.300 -0.250 0.000 1.392 22 I CB -0.025 37.705 38.000 -0.449 0.000 1.065 22 I HN 0.035 nan 8.210 nan 0.000 0.418 23 V N -1.557 118.224 119.914 -0.221 0.000 3.043 23 V HA 0.556 4.677 4.120 0.002 0.000 0.357 23 V C 0.814 176.831 176.094 -0.129 0.000 1.372 23 V CA -0.793 61.380 62.300 -0.212 0.000 1.214 23 V CB -0.973 30.711 31.823 -0.232 0.000 1.224 23 V HN 0.148 nan 8.190 nan 0.000 0.507 24 A N 1.476 124.244 122.820 -0.087 0.000 2.507 24 A HA 0.494 4.815 4.320 0.002 0.000 0.235 24 A C -1.946 175.616 177.584 -0.036 0.000 1.070 24 A CA -0.776 51.240 52.037 -0.035 0.000 0.768 24 A CB -0.677 18.312 19.000 -0.018 0.000 1.011 24 A HN 0.504 nan 8.150 nan 0.000 0.502 25 P HA 0.112 nan 4.420 nan 0.000 0.259 25 P C 1.033 178.334 177.300 0.002 0.000 1.163 25 P CA 2.260 65.360 63.100 -0.001 0.000 0.760 25 P CB 0.211 31.915 31.700 0.008 0.000 0.762 26 G N 2.012 110.821 108.800 0.016 0.000 2.184 26 G HA2 -0.267 3.694 3.960 0.002 0.000 0.264 26 G HA3 -0.267 3.694 3.960 0.002 0.000 0.264 26 G C 0.030 174.957 174.900 0.044 0.000 0.975 26 G CA -0.005 45.119 45.100 0.039 0.000 0.642 26 G HN 0.544 nan 8.290 nan 0.000 0.536 27 K N 0.065 120.449 120.400 -0.026 0.000 2.156 27 K HA 0.677 4.999 4.320 0.002 0.000 0.250 27 K C 0.496 176.884 176.600 -0.353 0.000 0.955 27 K CA -0.188 56.039 56.287 -0.101 0.000 0.855 27 K CB 2.069 34.503 32.500 -0.109 0.000 1.101 27 K HN 0.353 nan 8.250 nan 0.000 0.434 28 G N 1.094 109.489 108.800 -0.674 0.000 2.975 28 G HA2 0.639 4.600 3.960 0.002 0.000 0.291 28 G HA3 0.639 4.600 3.960 0.002 0.000 0.291 28 G C -1.252 173.087 174.900 -0.936 0.000 1.334 28 G CA -0.783 43.349 45.100 -1.614 0.000 0.843 28 G HN 0.442 nan 8.290 nan 0.000 0.548 29 I N 0.308 120.366 120.570 -0.852 0.000 2.474 29 I HA 0.355 4.526 4.170 0.002 0.000 0.294 29 I C -0.958 175.187 176.117 0.046 0.000 1.005 29 I CA -0.791 60.361 61.300 -0.247 0.000 1.113 29 I CB 2.161 40.061 38.000 -0.168 0.000 1.289 29 I HN 0.294 nan 8.210 nan 0.000 0.436 30 L N 6.803 128.105 121.223 0.132 0.000 2.255 30 L HA 0.609 4.950 4.340 0.002 0.000 0.289 30 L C 0.069 177.009 176.870 0.117 0.000 1.046 30 L CA -0.087 54.865 54.840 0.186 0.000 0.816 30 L CB 0.886 43.040 42.059 0.157 0.000 1.197 30 L HN 0.661 nan 8.230 nan 0.000 0.427 31 A N 4.944 127.846 122.820 0.137 0.000 2.506 31 A HA 0.690 5.011 4.320 0.002 0.000 0.320 31 A C 0.595 178.206 177.584 0.046 0.000 1.424 31 A CA 0.139 52.235 52.037 0.099 0.000 1.044 31 A CB -0.038 19.039 19.000 0.129 0.000 1.140 31 A HN 1.095 nan 8.150 nan 0.000 0.538 32 A N 2.259 125.075 122.820 -0.006 0.000 2.701 32 A HA 0.415 4.736 4.320 0.002 0.000 0.297 32 A C 1.063 178.630 177.584 -0.028 0.000 1.197 32 A CA 0.422 52.427 52.037 -0.053 0.000 0.963 32 A CB -0.438 18.464 19.000 -0.163 0.000 1.175 32 A HN 1.284 nan 8.150 nan 0.000 0.531 33 S N -0.248 115.459 115.700 0.012 0.000 2.602 33 S HA 0.248 4.719 4.470 0.002 0.000 0.246 33 S C -0.286 174.321 174.600 0.012 0.000 1.009 33 S CA -0.449 57.792 58.200 0.069 0.000 1.052 33 S CB -0.435 62.815 63.200 0.083 0.000 0.778 33 S HN 0.440 nan 8.310 nan 0.000 0.455 34 E N 2.859 123.021 120.200 -0.064 0.000 2.384 34 E HA 0.295 4.646 4.350 0.002 0.000 0.266 34 E C 0.614 176.942 176.600 -0.453 0.000 1.012 34 E CA -0.030 56.270 56.400 -0.167 0.000 0.901 34 E CB 0.631 30.276 29.700 -0.091 0.000 0.967 34 E HN 0.559 nan 8.360 nan 0.000 0.435 35 S N 1.529 116.847 115.700 -0.637 0.000 2.634 35 S HA 0.102 4.573 4.470 0.002 0.000 0.261 35 S C 1.058 175.318 174.600 -0.565 0.000 1.271 35 S CA -0.388 57.125 58.200 -1.146 0.000 0.985 35 S CB 1.030 63.792 63.200 -0.731 0.000 0.968 35 S HN 0.489 nan 8.310 nan 0.000 0.568 36 T N 1.266 115.563 114.554 -0.428 0.000 2.684 36 T HA -0.030 4.321 4.350 0.002 0.000 0.267 36 T C 1.995 176.627 174.700 -0.114 0.000 1.036 36 T CA 1.814 63.823 62.100 -0.152 0.000 1.148 36 T CB -1.206 67.644 68.868 -0.031 0.000 0.863 36 T HN 0.863 nan 8.240 nan 0.000 0.436 37 G N 0.106 108.835 108.800 -0.118 0.000 2.422 37 G HA2 -0.148 3.813 3.960 0.002 0.000 0.218 37 G HA3 -0.148 3.813 3.960 0.002 0.000 0.218 37 G C 1.805 176.651 174.900 -0.089 0.000 1.140 37 G CA 1.061 46.112 45.100 -0.081 0.000 0.775 37 G HN 0.528 nan 8.290 nan 0.000 0.545 38 S N -0.394 115.230 115.700 -0.128 0.000 2.436 38 S HA 0.127 4.598 4.470 0.002 0.000 0.228 38 S C 2.082 176.631 174.600 -0.085 0.000 1.014 38 S CA 0.396 58.532 58.200 -0.107 0.000 0.950 38 S CB -0.093 63.027 63.200 -0.132 0.000 0.784 38 S HN 0.344 nan 8.310 nan 0.000 0.504 39 I N 0.827 121.341 120.570 -0.093 0.000 3.419 39 I HA 0.174 4.345 4.170 0.002 0.000 0.286 39 I C 2.121 178.215 176.117 -0.038 0.000 1.268 39 I CA 0.587 61.855 61.300 -0.052 0.000 1.414 39 I CB -0.313 37.667 38.000 -0.034 0.000 1.074 39 I HN 0.359 nan 8.210 nan 0.000 0.457 40 A N 1.344 124.138 122.820 -0.043 0.000 1.859 40 A HA -0.280 4.041 4.320 0.002 0.000 0.217 40 A C 2.289 179.853 177.584 -0.034 0.000 1.198 40 A CA 1.964 53.982 52.037 -0.032 0.000 0.629 40 A CB -0.549 18.431 19.000 -0.033 0.000 0.830 40 A HN 0.387 nan 8.150 nan 0.000 0.446 41 K N -1.080 119.297 120.400 -0.037 0.000 2.063 41 K HA -0.145 4.176 4.320 0.002 0.000 0.208 41 K C 2.324 178.899 176.600 -0.041 0.000 1.048 41 K CA 1.226 57.491 56.287 -0.037 0.000 0.928 41 K CB -0.197 32.282 32.500 -0.035 0.000 0.713 41 K HN 0.297 nan 8.250 nan 0.000 0.442 42 R N 0.925 121.400 120.500 -0.042 0.000 2.083 42 R HA -0.118 4.223 4.340 0.002 0.000 0.237 42 R C 2.364 178.624 176.300 -0.066 0.000 1.137 42 R CA 1.290 57.360 56.100 -0.050 0.000 0.951 42 R CB -0.916 29.354 30.300 -0.050 0.000 0.851 42 R HN 0.267 nan 8.270 nan 0.000 0.434 43 L N 1.303 122.493 121.223 -0.056 0.000 2.072 43 L HA -0.170 4.171 4.340 0.002 0.000 0.205 43 L C 2.745 179.568 176.870 -0.079 0.000 1.079 43 L CA 1.378 56.181 54.840 -0.062 0.000 0.752 43 L CB -0.618 41.430 42.059 -0.017 0.000 0.906 43 L HN 0.280 nan 8.230 nan 0.000 0.436 44 Q N 0.033 119.797 119.800 -0.059 0.000 2.291 44 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 44 Q C 2.029 177.992 176.000 -0.062 0.000 0.970 44 Q CA 1.529 57.297 55.803 -0.059 0.000 0.876 44 Q CB -0.395 28.318 28.738 -0.043 0.000 0.935 44 Q HN 0.492 nan 8.270 nan 0.000 0.455 45 S N 1.507 117.171 115.700 -0.060 0.000 2.474 45 S HA -0.060 4.412 4.470 0.002 0.000 0.235 45 S C 1.656 176.215 174.600 -0.069 0.000 0.997 45 S CA 0.724 58.891 58.200 -0.054 0.000 0.949 45 S CB -0.547 62.626 63.200 -0.044 0.000 0.766 45 S HN 0.656 nan 8.310 nan 0.000 0.517 46 I N -3.285 117.226 120.570 -0.098 0.000 3.833 46 I HA 0.610 4.781 4.170 0.002 0.000 0.328 46 I C 0.911 176.931 176.117 -0.161 0.000 1.554 46 I CA -0.306 60.914 61.300 -0.133 0.000 1.116 46 I CB -0.196 37.698 38.000 -0.176 0.000 1.182 46 I HN 0.192 nan 8.210 nan 0.000 0.459 47 G N 1.965 110.692 108.800 -0.122 0.000 2.305 47 G HA2 -0.242 3.719 3.960 0.002 0.000 0.287 47 G HA3 -0.242 3.719 3.960 0.002 0.000 0.287 47 G C 0.003 174.814 174.900 -0.148 0.000 1.036 47 G CA 0.743 45.774 45.100 -0.116 0.000 0.887 47 G HN 0.516 nan 8.290 nan 0.000 0.505 48 T N -0.056 114.400 114.554 -0.163 0.000 2.779 48 T HA 0.453 4.805 4.350 0.002 0.000 0.280 48 T C 0.211 174.857 174.700 -0.089 0.000 0.987 48 T CA -0.474 61.518 62.100 -0.181 0.000 0.966 48 T CB 1.974 70.662 68.868 -0.301 0.000 0.933 48 T HN 0.432 nan 8.240 nan 0.000 0.442 49 E N 2.729 122.891 120.200 -0.062 0.000 2.415 49 E HA -0.035 4.316 4.350 0.002 0.000 0.263 49 E C 0.280 176.888 176.600 0.013 0.000 0.995 49 E CA -0.016 56.371 56.400 -0.022 0.000 0.915 49 E CB 0.355 30.046 29.700 -0.015 0.000 0.951 49 E HN 0.585 nan 8.360 nan 0.000 0.449 50 N N 4.038 122.749 118.700 0.017 0.000 3.050 50 N HA 0.001 4.742 4.740 0.002 0.000 0.289 50 N C -0.736 174.809 175.510 0.057 0.000 1.209 50 N CA -0.318 52.757 53.050 0.041 0.000 1.154 50 N CB 0.123 38.623 38.487 0.021 0.000 1.444 50 N HN 0.406 nan 8.380 nan 0.000 0.529 51 T N -2.147 112.454 114.554 0.079 0.000 2.944 51 T HA 0.132 4.483 4.350 0.002 0.000 0.284 51 T C 1.060 175.831 174.700 0.117 0.000 1.010 51 T CA -0.772 61.379 62.100 0.085 0.000 1.025 51 T CB 1.894 70.808 68.868 0.075 0.000 1.079 51 T HN 0.314 nan 8.240 nan 0.000 0.516 52 E N -0.079 120.190 120.200 0.114 0.000 2.153 52 E HA -0.213 4.138 4.350 0.002 0.000 0.194 52 E C 1.759 178.457 176.600 0.164 0.000 0.988 52 E CA 1.251 57.734 56.400 0.138 0.000 0.811 52 E CB -0.013 29.761 29.700 0.124 0.000 0.746 52 E HN 0.752 nan 8.360 nan 0.000 0.466 53 E N 0.946 121.236 120.200 0.150 0.000 2.107 53 E HA -0.150 4.201 4.350 0.002 0.000 0.191 53 E C 1.665 178.415 176.600 0.249 0.000 0.982 53 E CA 1.423 57.928 56.400 0.176 0.000 0.809 53 E CB -0.199 29.577 29.700 0.127 0.000 0.756 53 E HN 0.241 nan 8.360 nan 0.000 0.459 54 N N 0.394 119.242 118.700 0.246 0.000 2.188 54 N HA -0.073 4.668 4.740 0.002 0.000 0.184 54 N C 1.755 177.508 175.510 0.406 0.000 1.018 54 N CA 0.931 54.207 53.050 0.376 0.000 0.858 54 N CB -0.194 38.485 38.487 0.320 0.000 0.989 54 N HN 0.208 nan 8.380 nan 0.000 0.426 55 R N 0.715 121.387 120.500 0.287 0.000 2.075 55 R HA 0.014 4.355 4.340 0.002 0.000 0.232 55 R C 2.250 178.680 176.300 0.217 0.000 1.126 55 R CA 0.675 56.923 56.100 0.248 0.000 0.963 55 R CB -0.162 30.252 30.300 0.190 0.000 0.858 55 R HN 0.218 nan 8.270 nan 0.000 0.435 56 R N 0.227 120.876 120.500 0.249 0.000 2.075 56 R HA -0.144 4.197 4.340 0.002 0.000 0.232 56 R C 2.058 178.507 176.300 0.248 0.000 1.126 56 R CA 1.361 57.635 56.100 0.290 0.000 0.963 56 R CB -0.263 30.213 30.300 0.294 0.000 0.858 56 R HN 0.136 nan 8.270 nan 0.000 0.435 57 F N 0.368 120.388 119.950 0.116 0.000 2.134 57 F HA -0.233 4.295 4.527 0.002 0.000 0.299 57 F C 2.044 177.735 175.800 -0.181 0.000 1.097 57 F CA 1.464 59.486 58.000 0.036 0.000 1.264 57 F CB -0.508 38.567 39.000 0.126 0.000 1.001 57 F HN 0.072 nan 8.300 nan 0.000 0.479 58 Y N 1.016 121.119 120.300 -0.328 0.000 2.163 58 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 58 Y C 2.443 178.012 175.900 -0.552 0.000 1.136 58 Y CA 1.677 59.345 58.100 -0.720 0.000 1.147 58 Y CB -0.656 37.468 38.460 -0.559 0.000 0.987 58 Y HN -0.131 nan 8.280 nan 0.000 0.509 59 R N 0.565 120.733 120.500 -0.553 0.000 2.081 59 R HA -0.176 4.165 4.340 0.002 0.000 0.235 59 R C 2.435 178.246 176.300 -0.815 0.000 1.131 59 R CA 1.736 57.399 56.100 -0.729 0.000 0.960 59 R CB -0.910 29.035 30.300 -0.592 0.000 0.856 59 R HN 0.617 nan 8.270 nan 0.000 0.436 60 Q N 0.266 119.695 119.800 -0.618 0.000 2.124 60 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 60 Q C 2.002 177.704 176.000 -0.497 0.000 0.977 60 Q CA 1.520 57.071 55.803 -0.421 0.000 0.850 60 Q CB -0.206 28.471 28.738 -0.102 0.000 0.901 60 Q HN 0.429 nan 8.270 nan 0.000 0.429 61 L N 0.272 121.085 121.223 -0.684 0.000 2.042 61 L HA -0.224 4.117 4.340 0.002 0.000 0.210 61 L C 2.146 178.709 176.870 -0.512 0.000 1.076 61 L CA 1.297 55.758 54.840 -0.631 0.000 0.749 61 L CB -0.138 41.460 42.059 -0.768 0.000 0.893 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 L N -1.231 119.577 121.223 -0.692 0.000 2.044 62 L HA -0.189 4.152 4.340 0.002 0.000 0.205 62 L C 2.388 178.960 176.870 -0.497 0.000 1.075 62 L CA 0.512 54.894 54.840 -0.762 0.000 0.747 62 L CB -0.484 40.976 42.059 -0.999 0.000 0.903 62 L HN 0.242 nan 8.230 nan 0.000 0.435 63 L N -0.215 120.731 121.223 -0.460 0.000 2.275 63 L HA -0.114 4.228 4.340 0.002 0.000 0.215 63 L C 2.245 179.031 176.870 -0.140 0.000 1.119 63 L CA 1.842 56.508 54.840 -0.290 0.000 0.790 63 L CB -1.027 40.798 42.059 -0.390 0.000 0.919 63 L HN 0.404 nan 8.230 nan 0.000 0.443 64 T N -3.769 110.697 114.554 -0.146 0.000 3.214 64 T HA 0.535 4.886 4.350 0.002 0.000 0.264 64 T C 0.739 175.418 174.700 -0.035 0.000 1.012 64 T CA 0.031 62.092 62.100 -0.066 0.000 0.901 64 T CB -0.182 68.648 68.868 -0.063 0.000 1.070 64 T HN 0.138 nan 8.240 nan 0.000 0.561 65 A N 2.416 125.236 122.820 0.001 0.000 2.429 65 A HA 0.433 4.754 4.320 0.002 0.000 0.242 65 A C 0.571 178.177 177.584 0.036 0.000 1.088 65 A CA -0.294 51.778 52.037 0.058 0.000 0.784 65 A CB -0.269 18.859 19.000 0.212 0.000 1.038 65 A HN 0.771 nan 8.150 nan 0.000 0.501 66 D N -0.171 120.243 120.400 0.023 0.000 2.354 66 D HA 0.052 4.693 4.640 0.002 0.000 0.238 66 D C 0.091 176.395 176.300 0.007 0.000 1.250 66 D CA -0.004 54.002 54.000 0.011 0.000 0.911 66 D CB 0.334 41.138 40.800 0.007 0.000 1.163 66 D HN 0.411 nan 8.370 nan 0.000 0.456 67 D N -0.404 119.999 120.400 0.004 0.000 2.389 67 D HA -0.135 4.506 4.640 0.002 0.000 0.221 67 D C 1.679 177.975 176.300 -0.007 0.000 0.974 67 D CA 0.582 54.584 54.000 0.002 0.000 0.923 67 D CB -0.107 40.695 40.800 0.004 0.000 0.892 67 D HN 0.430 nan 8.370 nan 0.000 0.518 68 R N 0.218 120.709 120.500 -0.016 0.000 2.152 68 R HA -0.087 4.254 4.340 0.002 0.000 0.232 68 R C 2.292 178.565 176.300 -0.045 0.000 1.117 68 R CA 0.867 56.949 56.100 -0.029 0.000 0.981 68 R CB -0.073 30.205 30.300 -0.037 0.000 0.870 68 R HN 0.245 nan 8.270 nan 0.000 0.451 69 V N -1.635 118.247 119.914 -0.052 0.000 3.129 69 V HA -0.035 4.086 4.120 0.002 0.000 0.259 69 V C 1.248 177.334 176.094 -0.013 0.000 1.116 69 V CA 1.130 63.388 62.300 -0.069 0.000 1.127 69 V CB -0.356 31.415 31.823 -0.087 0.000 0.742 69 V HN 0.080 nan 8.190 nan 0.000 0.474 70 N N 2.432 121.132 118.700 -0.000 0.000 2.037 70 N HA -0.100 4.641 4.740 0.002 0.000 0.196 70 N C -0.366 175.148 175.510 0.008 0.000 1.034 70 N CA 2.528 55.584 53.050 0.009 0.000 0.861 70 N CB -1.681 36.810 38.487 0.007 0.000 1.039 70 N HN 0.521 nan 8.380 nan 0.000 0.427 71 P HA 0.145 nan 4.420 nan 0.000 0.241 71 P C 0.359 177.669 177.300 0.016 0.000 1.191 71 P CA 0.705 63.809 63.100 0.006 0.000 0.771 71 P CB 0.043 31.745 31.700 0.004 0.000 0.929 72 C N -0.675 118.640 119.300 0.025 0.000 2.674 72 C HA 0.253 4.714 4.460 0.002 0.000 0.276 72 C C 1.124 176.180 174.990 0.110 0.000 1.300 72 C CA -0.134 58.929 59.018 0.075 0.000 1.732 72 C CB -0.350 27.414 27.740 0.040 0.000 2.076 72 C HN 0.087 nan 8.230 nan 0.000 0.548 73 I N 2.095 122.699 120.570 0.056 0.000 2.359 73 I HA 0.282 4.453 4.170 0.002 0.000 0.284 73 I C 1.291 177.398 176.117 -0.017 0.000 1.018 73 I CA 0.145 61.467 61.300 0.038 0.000 1.173 73 I CB 0.326 38.380 38.000 0.089 0.000 1.326 73 I HN 0.247 nan 8.210 nan 0.000 0.462 74 G N 4.569 113.314 108.800 -0.092 0.000 2.603 74 G HA2 0.333 4.295 3.960 0.002 0.000 0.214 74 G HA3 0.333 4.295 3.960 0.002 0.000 0.214 74 G C 0.614 175.468 174.900 -0.077 0.000 1.140 74 G CA 0.339 45.379 45.100 -0.100 0.000 0.800 74 G HN 0.713 nan 8.290 nan 0.000 0.533 75 G N -1.468 107.296 108.800 -0.059 0.000 2.698 75 G HA2 0.487 4.448 3.960 0.002 0.000 0.293 75 G HA3 0.487 4.448 3.960 0.002 0.000 0.293 75 G C -2.119 172.877 174.900 0.159 0.000 1.437 75 G CA -0.389 44.761 45.100 0.082 0.000 0.852 75 G HN 0.353 nan 8.290 nan 0.000 0.499 76 V N 1.515 121.574 119.914 0.243 0.000 2.569 76 V HA 0.428 4.549 4.120 0.002 0.000 0.301 76 V C -0.231 175.893 176.094 0.051 0.000 1.044 76 V CA -0.572 61.795 62.300 0.112 0.000 0.874 76 V CB 1.540 33.367 31.823 0.006 0.000 1.002 76 V HN 0.677 nan 8.190 nan 0.000 0.424 77 I N 5.824 126.420 120.570 0.042 0.000 2.342 77 I HA 0.467 4.638 4.170 0.002 0.000 0.291 77 I C -0.378 175.678 176.117 -0.100 0.000 1.010 77 I CA -0.208 61.042 61.300 -0.083 0.000 1.308 77 I CB 1.001 39.016 38.000 0.024 0.000 1.400 77 I HN 0.349 nan 8.210 nan 0.000 0.488 78 L N 5.268 126.393 121.223 -0.163 0.000 2.303 78 L HA 0.538 4.879 4.340 0.002 0.000 0.266 78 L C -0.517 176.332 176.870 -0.034 0.000 1.011 78 L CA -0.802 53.974 54.840 -0.105 0.000 0.818 78 L CB 1.968 43.934 42.059 -0.155 0.000 1.326 78 L HN 0.397 nan 8.230 nan 0.000 0.435 79 F N -0.395 119.495 119.950 -0.100 0.000 2.377 79 F HA 0.253 4.781 4.527 0.002 0.000 0.328 79 F C 1.419 177.226 175.800 0.011 0.000 1.094 79 F CA -0.109 57.871 58.000 -0.034 0.000 1.093 79 F CB 0.889 39.894 39.000 0.009 0.000 1.214 79 F HN 0.535 nan 8.300 nan 0.000 0.518 80 H N 1.882 120.441 119.070 -0.850 0.000 2.272 80 H HA -0.263 4.294 4.556 0.002 0.000 0.289 80 H C 2.161 177.420 175.328 -0.116 0.000 1.100 80 H CA 2.752 58.535 56.048 -0.441 0.000 1.209 80 H CB -0.132 29.337 29.762 -0.489 0.000 1.348 80 H HN 0.834 nan 8.280 nan 0.000 0.481 81 E N -1.055 119.138 120.200 -0.011 0.000 2.065 81 E HA -0.223 4.128 4.350 0.002 0.000 0.201 81 E C 1.967 178.685 176.600 0.197 0.000 1.016 81 E CA 2.163 58.706 56.400 0.239 0.000 0.818 81 E CB -0.133 29.811 29.700 0.407 0.000 0.749 81 E HN 0.637 nan 8.360 nan 0.000 0.453 82 T N 1.344 116.012 114.554 0.190 0.000 2.915 82 T HA -0.141 4.210 4.350 0.002 0.000 0.269 82 T C 1.739 176.503 174.700 0.107 0.000 1.071 82 T CA 0.894 63.109 62.100 0.192 0.000 1.132 82 T CB -0.207 68.720 68.868 0.099 0.000 0.878 82 T HN 0.126 nan 8.240 nan 0.000 0.479 83 L N 0.241 121.377 121.223 -0.145 0.000 2.265 83 L HA 0.002 4.343 4.340 0.002 0.000 0.215 83 L C 0.945 177.460 176.870 -0.590 0.000 1.117 83 L CA 1.553 56.146 54.840 -0.412 0.000 0.782 83 L CB -0.458 41.190 42.059 -0.685 0.000 0.914 83 L HN 0.278 nan 8.230 nan 0.000 0.441 84 Y N -1.178 119.090 120.300 -0.054 0.000 2.584 84 Y HA 0.350 4.901 4.550 0.002 0.000 0.254 84 Y C 0.737 176.604 175.900 -0.054 0.000 1.177 84 Y CA -0.660 57.401 58.100 -0.064 0.000 1.216 84 Y CB -0.135 38.268 38.460 -0.095 0.000 1.172 84 Y HN 0.225 nan 8.280 nan 0.000 0.529 85 Q N 0.479 120.297 119.800 0.030 0.000 2.204 85 Q HA 0.513 4.854 4.340 0.002 0.000 0.254 85 Q C -0.570 175.067 176.000 -0.606 0.000 0.981 85 Q CA -0.871 54.858 55.803 -0.123 0.000 0.897 85 Q CB 1.976 30.776 28.738 0.104 0.000 1.273 85 Q HN 0.134 nan 8.270 nan 0.000 0.464 86 K N -0.092 119.887 120.400 -0.701 0.000 2.395 86 K HA 0.672 4.993 4.320 0.002 0.000 0.247 86 K C -0.998 175.106 176.600 -0.826 0.000 0.973 86 K CA -0.702 55.117 56.287 -0.781 0.000 0.828 86 K CB 1.944 34.245 32.500 -0.331 0.000 1.272 86 K HN 0.641 nan 8.250 nan 0.000 0.439 87 A N 0.671 123.143 122.820 -0.581 0.000 2.280 87 A HA 0.108 4.430 4.320 0.002 0.000 0.268 87 A C 0.355 177.893 177.584 -0.077 0.000 1.111 87 A CA -0.149 51.788 52.037 -0.166 0.000 0.814 87 A CB 0.048 19.059 19.000 0.018 0.000 1.093 87 A HN 0.822 nan 8.150 nan 0.000 0.498 88 D N 0.139 120.547 120.400 0.013 0.000 2.221 88 D HA -0.146 4.495 4.640 0.002 0.000 0.204 88 D C 0.893 177.198 176.300 0.008 0.000 0.982 88 D CA 1.814 55.833 54.000 0.031 0.000 0.857 88 D CB -0.205 40.638 40.800 0.072 0.000 0.934 88 D HN 0.714 nan 8.370 nan 0.000 0.475 89 D N -1.120 119.278 120.400 -0.003 0.000 2.349 89 D HA 0.112 4.753 4.640 0.002 0.000 0.224 89 D C 1.548 177.834 176.300 -0.024 0.000 1.029 89 D CA 0.735 54.732 54.000 -0.006 0.000 0.879 89 D CB -0.141 40.659 40.800 0.000 0.000 0.906 89 D HN 0.205 nan 8.370 nan 0.000 0.528 90 G N 0.205 108.976 108.800 -0.049 0.000 2.199 90 G HA2 -0.325 3.637 3.960 0.002 0.000 0.254 90 G HA3 -0.325 3.637 3.960 0.002 0.000 0.254 90 G C 0.281 175.130 174.900 -0.084 0.000 0.982 90 G CA -0.155 44.907 45.100 -0.064 0.000 0.632 90 G HN 0.439 nan 8.290 nan 0.000 0.529 91 R N 1.248 121.698 120.500 -0.084 0.000 2.347 91 R HA 0.360 4.701 4.340 0.002 0.000 0.304 91 R C -2.413 173.797 176.300 -0.149 0.000 1.072 91 R CA -1.497 54.555 56.100 -0.079 0.000 0.980 91 R CB 0.501 30.780 30.300 -0.035 0.000 0.986 91 R HN 0.138 nan 8.270 nan 0.000 0.448 92 P HA -0.067 nan 4.420 nan 0.000 0.266 92 P C 0.206 177.450 177.300 -0.093 0.000 1.195 92 P CA 0.120 63.123 63.100 -0.162 0.000 0.768 92 P CB 0.353 32.003 31.700 -0.083 0.000 0.838 93 F N 3.701 123.606 119.950 -0.076 0.000 2.161 93 F HA -0.102 4.426 4.527 0.002 0.000 0.300 93 F C -0.519 175.223 175.800 -0.097 0.000 1.089 93 F CA 1.603 59.548 58.000 -0.092 0.000 1.282 93 F CB -2.615 36.319 39.000 -0.110 0.000 1.010 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.203 nan 4.420 nan 0.000 0.218 94 P C 1.696 179.003 177.300 0.011 0.000 1.148 94 P CA 1.575 64.672 63.100 -0.004 0.000 0.822 94 P CB -0.148 31.515 31.700 -0.061 0.000 0.784 95 Q N -0.270 119.538 119.800 0.014 0.000 2.123 95 Q HA -0.106 4.235 4.340 0.002 0.000 0.199 95 Q C 1.868 177.885 176.000 0.027 0.000 0.966 95 Q CA 1.322 57.133 55.803 0.012 0.000 0.845 95 Q CB -0.399 28.339 28.738 -0.000 0.000 0.907 95 Q HN 0.013 nan 8.270 nan 0.000 0.439 96 V N 1.140 121.087 119.914 0.054 0.000 2.287 96 V HA -0.301 3.820 4.120 0.002 0.000 0.248 96 V C 2.294 178.410 176.094 0.037 0.000 1.053 96 V CA 1.777 64.114 62.300 0.061 0.000 1.027 96 V CB -0.504 31.397 31.823 0.129 0.000 0.646 96 V HN 0.396 nan 8.190 nan 0.000 0.447 97 I N -0.467 120.122 120.570 0.032 0.000 2.179 97 I HA -0.270 3.902 4.170 0.002 0.000 0.242 97 I C 2.588 178.717 176.117 0.020 0.000 1.088 97 I CA 1.743 63.051 61.300 0.013 0.000 1.357 97 I CB -0.462 37.537 38.000 -0.002 0.000 1.051 97 I HN 0.260 nan 8.210 nan 0.000 0.409 98 K N 0.731 121.143 120.400 0.020 0.000 2.057 98 K HA -0.158 4.163 4.320 0.002 0.000 0.207 98 K C 2.220 178.831 176.600 0.019 0.000 1.049 98 K CA 1.884 58.183 56.287 0.021 0.000 0.931 98 K CB -0.284 32.227 32.500 0.018 0.000 0.714 98 K HN 0.403 nan 8.250 nan 0.000 0.440 99 S N 1.164 116.874 115.700 0.017 0.000 2.469 99 S HA -0.109 4.362 4.470 0.002 0.000 0.238 99 S C 1.446 176.056 174.600 0.015 0.000 0.998 99 S CA 1.033 59.242 58.200 0.015 0.000 0.957 99 S CB -0.104 63.105 63.200 0.015 0.000 0.764 99 S HN 0.224 nan 8.310 nan 0.000 0.514 100 K N 0.581 120.992 120.400 0.017 0.000 2.387 100 K HA 0.326 4.647 4.320 0.002 0.000 0.198 100 K C 1.066 177.677 176.600 0.017 0.000 1.022 100 K CA 0.320 56.618 56.287 0.017 0.000 1.128 100 K CB 0.156 32.668 32.500 0.021 0.000 0.853 100 K HN 0.508 nan 8.250 nan 0.000 0.523 101 G N 0.937 109.747 108.800 0.017 0.000 2.141 101 G HA2 -0.218 3.743 3.960 0.002 0.000 0.242 101 G HA3 -0.218 3.743 3.960 0.002 0.000 0.242 101 G C 0.246 175.156 174.900 0.018 0.000 0.982 101 G CA -0.197 44.912 45.100 0.015 0.000 0.662 101 G HN 0.468 nan 8.290 nan 0.000 0.527 102 G N -1.026 107.790 108.800 0.026 0.000 2.410 102 G HA2 0.699 4.660 3.960 0.002 0.000 0.330 102 G HA3 0.699 4.660 3.960 0.002 0.000 0.330 102 G C -0.146 174.790 174.900 0.060 0.000 1.142 102 G CA -0.135 44.987 45.100 0.037 0.000 0.902 102 G HN 0.856 nan 8.290 nan 0.000 0.491 103 V N 0.908 120.882 119.914 0.100 0.000 2.567 103 V HA 0.276 4.397 4.120 0.002 0.000 0.289 103 V C 0.287 176.538 176.094 0.262 0.000 1.049 103 V CA -0.604 61.801 62.300 0.175 0.000 0.969 103 V CB 1.589 33.531 31.823 0.198 0.000 0.995 103 V HN 0.471 nan 8.190 nan 0.000 0.471 104 V N 3.856 123.844 119.914 0.122 0.000 2.432 104 V HA 0.662 4.783 4.120 0.002 0.000 0.275 104 V C 0.778 176.612 176.094 -0.434 0.000 1.043 104 V CA 0.053 62.310 62.300 -0.071 0.000 0.925 104 V CB 1.127 32.890 31.823 -0.100 0.000 0.985 104 V HN 1.016 nan 8.190 nan 0.000 0.466 105 G N 3.685 111.963 108.800 -0.871 0.000 2.473 105 G HA2 0.740 4.701 3.960 0.002 0.000 0.321 105 G HA3 0.740 4.701 3.960 0.002 0.000 0.321 105 G C -1.540 172.896 174.900 -0.772 0.000 1.200 105 G CA -0.556 43.540 45.100 -1.672 0.000 0.963 105 G HN 0.601 nan 8.290 nan 0.000 0.483 106 I N -0.179 120.011 120.570 -0.632 0.000 2.569 106 I HA 0.438 4.610 4.170 0.002 0.000 0.290 106 I C -0.197 175.744 176.117 -0.294 0.000 1.088 106 I CA -1.220 59.791 61.300 -0.482 0.000 1.047 106 I CB 2.041 39.585 38.000 -0.759 0.000 1.237 106 I HN 0.408 nan 8.210 nan 0.000 0.421 107 K N 6.269 126.560 120.400 -0.181 0.000 2.322 107 K HA 0.338 4.659 4.320 0.002 0.000 0.283 107 K C 0.252 176.822 176.600 -0.049 0.000 1.042 107 K CA 0.159 56.415 56.287 -0.051 0.000 0.958 107 K CB 0.922 33.450 32.500 0.046 0.000 0.984 107 K HN 0.642 nan 8.250 nan 0.000 0.473 108 V N -0.010 119.925 119.914 0.034 0.000 3.502 108 V HA 0.086 4.207 4.120 0.002 0.000 0.288 108 V C 0.222 176.341 176.094 0.042 0.000 1.461 108 V CA 0.068 62.444 62.300 0.127 0.000 1.029 108 V CB -0.499 31.515 31.823 0.318 0.000 0.843 108 V HN 0.839 nan 8.190 nan 0.000 0.438 109 D N 0.943 121.205 120.400 -0.231 0.000 2.371 109 D HA 0.217 4.858 4.640 0.002 0.000 0.242 109 D C 0.242 176.306 176.300 -0.394 0.000 1.218 109 D CA -0.327 53.231 54.000 -0.736 0.000 0.945 109 D CB 0.603 40.518 40.800 -1.474 0.000 1.137 109 D HN 0.236 nan 8.370 nan 0.000 0.464 110 K N 0.373 120.523 120.400 -0.416 0.000 2.861 110 K HA 0.427 4.748 4.320 0.002 0.000 0.210 110 K C 0.088 176.574 176.600 -0.190 0.000 1.112 110 K CA -0.343 55.827 56.287 -0.195 0.000 1.076 110 K CB 0.624 33.060 32.500 -0.106 0.000 0.853 110 K HN 0.741 nan 8.250 nan 0.000 0.463 111 G N 0.787 109.431 108.800 -0.260 0.000 2.781 111 G HA2 -0.239 3.722 3.960 0.002 0.000 0.683 111 G HA3 -0.239 3.722 3.960 0.002 0.000 0.683 111 G C -0.239 174.548 174.900 -0.189 0.000 1.390 111 G CA -0.532 44.452 45.100 -0.194 0.000 0.850 111 G HN 0.212 nan 8.290 nan 0.000 0.557 112 V N -1.682 118.155 119.914 -0.128 0.000 2.904 112 V HA 0.882 5.004 4.120 0.002 0.000 0.305 112 V C 1.000 177.064 176.094 -0.051 0.000 1.067 112 V CA 0.116 62.364 62.300 -0.085 0.000 1.044 112 V CB 1.202 32.988 31.823 -0.061 0.000 1.050 112 V HN 2.247 nan 8.190 nan 0.000 0.475 113 V N -0.647 119.252 119.914 -0.025 0.000 3.007 113 V HA 0.741 4.862 4.120 0.002 0.000 0.311 113 V C -2.759 173.335 176.094 0.001 0.000 1.120 113 V CA -2.275 60.019 62.300 -0.010 0.000 0.980 113 V CB 1.834 33.656 31.823 -0.001 0.000 1.033 113 V HN 0.887 nan 8.190 nan 0.000 0.429 114 P HA 0.319 nan 4.420 nan 0.000 0.276 114 P C -0.752 176.556 177.300 0.015 0.000 1.230 114 P CA -0.087 63.018 63.100 0.008 0.000 0.776 114 P CB 1.127 32.831 31.700 0.006 0.000 0.888 115 L N 2.863 124.097 121.223 0.018 0.000 2.261 115 L HA 0.365 4.706 4.340 0.002 0.000 0.289 115 L C 1.056 177.938 176.870 0.020 0.000 1.059 115 L CA -0.789 54.064 54.840 0.021 0.000 0.816 115 L CB 0.842 42.916 42.059 0.025 0.000 1.191 115 L HN 0.425 nan 8.230 nan 0.000 0.431 116 A N 2.728 125.559 122.820 0.019 0.000 2.498 116 A HA 0.445 4.766 4.320 0.002 0.000 0.239 116 A C 1.244 178.839 177.584 0.019 0.000 1.068 116 A CA 0.651 52.699 52.037 0.017 0.000 0.766 116 A CB 0.102 19.111 19.000 0.016 0.000 1.003 116 A HN 1.119 nan 8.150 nan 0.000 0.497 117 G N 1.174 109.985 108.800 0.019 0.000 2.143 117 G HA2 -0.103 3.858 3.960 0.002 0.000 0.249 117 G HA3 -0.103 3.858 3.960 0.002 0.000 0.249 117 G C 0.421 175.336 174.900 0.025 0.000 0.981 117 G CA 1.173 46.285 45.100 0.020 0.000 0.665 117 G HN 2.255 nan 8.290 nan 0.000 0.528 118 T N -2.882 111.689 114.554 0.028 0.000 2.926 118 T HA 0.567 4.918 4.350 0.002 0.000 0.289 118 T C 0.061 174.785 174.700 0.039 0.000 1.054 118 T CA -0.147 61.974 62.100 0.036 0.000 1.015 118 T CB 1.891 70.779 68.868 0.033 0.000 1.167 118 T HN 0.243 nan 8.240 nan 0.000 0.526 119 N N 0.159 118.889 118.700 0.050 0.000 3.124 119 N HA 0.338 5.080 4.740 0.002 0.000 0.284 119 N C 1.169 176.696 175.510 0.029 0.000 1.209 119 N CA 0.264 53.342 53.050 0.046 0.000 1.149 119 N CB -0.820 37.704 38.487 0.061 0.000 1.434 119 N HN 1.151 nan 8.380 nan 0.000 0.529 120 G N 1.453 110.267 108.800 0.023 0.000 2.198 120 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 120 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 120 G C -0.163 174.746 174.900 0.016 0.000 1.025 120 G CA 0.161 45.271 45.100 0.016 0.000 0.769 120 G HN 0.609 nan 8.290 nan 0.000 0.507 121 E N -0.060 120.152 120.200 0.020 0.000 2.314 121 E HA 0.629 4.980 4.350 0.002 0.000 0.262 121 E C 0.730 177.340 176.600 0.017 0.000 1.093 121 E CA 0.189 56.600 56.400 0.019 0.000 0.908 121 E CB 1.001 30.716 29.700 0.025 0.000 1.091 121 E HN 0.457 nan 8.360 nan 0.000 0.425 122 T N -2.065 112.499 114.554 0.016 0.000 2.865 122 T HA 0.546 4.897 4.350 0.002 0.000 0.294 122 T C -0.252 174.463 174.700 0.025 0.000 1.119 122 T CA -0.792 61.316 62.100 0.015 0.000 1.007 122 T CB 1.977 70.847 68.868 0.003 0.000 1.225 122 T HN 0.390 nan 8.240 nan 0.000 0.515 123 T N -0.554 114.018 114.554 0.031 0.000 2.773 123 T HA 0.726 5.077 4.350 0.002 0.000 0.278 123 T C -1.044 173.687 174.700 0.052 0.000 1.011 123 T CA -0.429 61.705 62.100 0.058 0.000 1.014 123 T CB 1.693 70.602 68.868 0.069 0.000 1.293 123 T HN 0.863 nan 8.240 nan 0.000 0.554 124 T N 1.882 116.503 114.554 0.113 0.000 2.863 124 T HA 0.576 4.927 4.350 0.002 0.000 0.285 124 T C -0.770 174.005 174.700 0.124 0.000 1.009 124 T CA -0.726 61.392 62.100 0.030 0.000 0.989 124 T CB 1.615 70.436 68.868 -0.079 0.000 1.004 124 T HN 0.736 nan 8.240 nan 0.000 0.455 125 Q N 0.567 120.333 119.800 -0.056 0.000 2.252 125 Q HA 0.783 5.124 4.340 0.002 0.000 0.256 125 Q C 0.477 176.413 176.000 -0.107 0.000 1.020 125 Q CA -1.000 54.828 55.803 0.043 0.000 0.913 125 Q CB 1.513 30.261 28.738 0.017 0.000 1.286 125 Q HN 0.864 nan 8.270 nan 0.000 0.480 126 G N -0.378 108.506 108.800 0.141 0.000 2.370 126 G HA2 -0.157 3.804 3.960 0.002 0.000 0.174 126 G HA3 -0.157 3.804 3.960 0.002 0.000 0.174 126 G C 0.389 175.541 174.900 0.421 0.000 1.002 126 G CA 0.023 45.213 45.100 0.150 0.000 0.730 126 G HN 0.484 nan 8.290 nan 0.000 0.497 127 L N 0.749 122.229 121.223 0.427 0.000 2.313 127 L HA 0.181 4.523 4.340 0.002 0.000 0.214 127 L C 0.463 177.435 176.870 0.169 0.000 1.119 127 L CA 0.309 55.316 54.840 0.277 0.000 0.809 127 L CB -0.270 41.891 42.059 0.169 0.000 0.933 127 L HN 0.054 nan 8.230 nan 0.000 0.449 128 D N 1.303 121.786 120.400 0.138 0.000 2.434 128 D HA 0.214 4.855 4.640 0.002 0.000 0.252 128 D C 1.254 177.600 176.300 0.077 0.000 1.185 128 D CA 1.122 55.174 54.000 0.087 0.000 0.886 128 D CB 0.809 41.649 40.800 0.065 0.000 1.148 128 D HN 0.282 nan 8.370 nan 0.000 0.483 129 G N 2.100 110.935 108.800 0.059 0.000 2.166 129 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 129 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 129 G C 1.011 175.947 174.900 0.060 0.000 0.986 129 G CA 0.531 45.657 45.100 0.043 0.000 0.683 129 G HN 0.515 nan 8.290 nan 0.000 0.527 130 L N 1.096 122.379 121.223 0.100 0.000 2.083 130 L HA 0.117 4.458 4.340 0.002 0.000 0.209 130 L C 2.703 179.637 176.870 0.106 0.000 1.083 130 L CA 3.047 57.971 54.840 0.141 0.000 0.752 130 L CB -0.758 41.422 42.059 0.203 0.000 0.899 130 L HN 0.381 nan 8.230 nan 0.000 0.433 131 S N -0.766 114.976 115.700 0.070 0.000 2.356 131 S HA -0.211 4.260 4.470 0.002 0.000 0.223 131 S C 1.854 176.474 174.600 0.034 0.000 1.032 131 S CA 1.575 59.804 58.200 0.049 0.000 1.005 131 S CB -0.209 63.010 63.200 0.033 0.000 0.867 131 S HN 0.602 nan 8.310 nan 0.000 0.449 132 E N 0.943 121.153 120.200 0.016 0.000 2.077 132 E HA -0.027 4.325 4.350 0.002 0.000 0.193 132 E C 2.347 178.919 176.600 -0.046 0.000 0.989 132 E CA 0.989 57.382 56.400 -0.011 0.000 0.800 132 E CB -0.193 29.496 29.700 -0.019 0.000 0.746 132 E HN 0.464 nan 8.360 nan 0.000 0.452 133 R N -0.277 120.194 120.500 -0.048 0.000 2.081 133 R HA -0.097 4.244 4.340 0.002 0.000 0.235 133 R C 2.387 178.605 176.300 -0.135 0.000 1.131 133 R CA 1.427 57.425 56.100 -0.169 0.000 0.960 133 R CB -0.698 29.571 30.300 -0.052 0.000 0.856 133 R HN 0.252 nan 8.270 nan 0.000 0.436 134 C N 0.115 119.469 119.300 0.090 0.000 2.429 134 C HA -0.087 4.374 4.460 0.002 0.000 0.277 134 C C 2.954 178.010 174.990 0.111 0.000 1.262 134 C CA 0.802 59.933 59.018 0.188 0.000 1.733 134 C CB -0.963 26.868 27.740 0.152 0.000 2.010 134 C HN 0.613 nan 8.230 nan 0.000 0.483 135 A N -0.262 122.584 122.820 0.044 0.000 1.908 135 A HA -0.265 4.056 4.320 0.002 0.000 0.218 135 A C 2.055 179.651 177.584 0.020 0.000 1.181 135 A CA 2.253 54.307 52.037 0.029 0.000 0.627 135 A CB -0.654 18.352 19.000 0.010 0.000 0.818 135 A HN 0.598 nan 8.150 nan 0.000 0.445 136 Q N -1.363 118.416 119.800 -0.036 0.000 2.083 136 Q HA -0.131 4.210 4.340 0.002 0.000 0.198 136 Q C 1.712 177.732 176.000 0.033 0.000 0.969 136 Q CA 1.810 57.584 55.803 -0.048 0.000 0.838 136 Q CB -0.547 28.102 28.738 -0.148 0.000 0.900 136 Q HN 0.688 nan 8.270 nan 0.000 0.436 137 Y N 0.259 120.604 120.300 0.074 0.000 2.224 137 Y HA -0.134 4.417 4.550 0.002 0.000 0.289 137 Y C 2.169 178.071 175.900 0.003 0.000 1.146 137 Y CA 1.458 59.579 58.100 0.036 0.000 1.182 137 Y CB -0.469 38.003 38.460 0.020 0.000 0.983 137 Y HN 0.111 nan 8.280 nan 0.000 0.524 138 K N 0.943 121.446 120.400 0.172 0.000 2.026 138 K HA -0.146 4.175 4.320 0.002 0.000 0.208 138 K C 1.814 178.457 176.600 0.071 0.000 1.048 138 K CA 1.639 57.985 56.287 0.099 0.000 0.929 138 K CB -0.167 32.381 32.500 0.080 0.000 0.713 138 K HN 0.144 nan 8.250 nan 0.000 0.439 139 K N 0.205 120.645 120.400 0.068 0.000 2.147 139 K HA -0.102 4.219 4.320 0.002 0.000 0.205 139 K C 0.698 177.333 176.600 0.057 0.000 1.049 139 K CA 1.403 57.721 56.287 0.052 0.000 0.936 139 K CB -0.027 32.499 32.500 0.043 0.000 0.722 139 K HN 0.230 nan 8.250 nan 0.000 0.446 140 D N -0.746 119.703 120.400 0.081 0.000 2.319 140 D HA 0.065 4.706 4.640 0.002 0.000 0.230 140 D C 0.976 177.272 176.300 -0.006 0.000 1.094 140 D CA 0.583 54.621 54.000 0.062 0.000 0.856 140 D CB 0.870 41.748 40.800 0.130 0.000 0.915 140 D HN 0.428 nan 8.370 nan 0.000 0.517 141 G N 0.164 108.968 108.800 0.006 0.000 2.218 141 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 141 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 141 G C 0.536 175.417 174.900 -0.033 0.000 0.994 141 G CA -0.053 45.037 45.100 -0.018 0.000 0.637 141 G HN 0.565 nan 8.290 nan 0.000 0.505 142 A N 0.258 123.053 122.820 -0.042 0.000 2.363 142 A HA 0.637 4.958 4.320 0.002 0.000 0.270 142 A C 0.689 178.264 177.584 -0.015 0.000 1.121 142 A CA 0.607 52.587 52.037 -0.095 0.000 0.800 142 A CB 0.498 19.395 19.000 -0.172 0.000 1.052 142 A HN 0.116 nan 8.150 nan 0.000 0.493 143 D N 0.109 120.517 120.400 0.012 0.000 2.479 143 D HA 0.224 4.865 4.640 0.002 0.000 0.216 143 D C -0.374 176.061 176.300 0.224 0.000 1.110 143 D CA 0.822 54.896 54.000 0.123 0.000 0.841 143 D CB 0.401 41.297 40.800 0.159 0.000 1.040 143 D HN 0.541 nan 8.370 nan 0.000 0.505 144 F N -0.130 119.823 119.950 0.005 0.000 2.685 144 F HA 0.804 5.332 4.527 0.002 0.000 0.315 144 F C -1.397 174.418 175.800 0.025 0.000 1.126 144 F CA -1.517 56.491 58.000 0.014 0.000 0.950 144 F CB 1.136 40.136 39.000 0.001 0.000 1.360 144 F HN -0.184 nan 8.300 nan 0.000 0.469 145 A N 1.415 124.362 122.820 0.213 0.000 2.530 145 A HA 0.834 5.155 4.320 0.002 0.000 0.288 145 A C -1.703 176.074 177.584 0.322 0.000 1.172 145 A CA -0.999 51.119 52.037 0.134 0.000 0.733 145 A CB 2.115 21.258 19.000 0.238 0.000 1.320 145 A HN 0.955 nan 8.150 nan 0.000 0.419 146 K N 0.414 120.954 120.400 0.234 0.000 2.468 146 K HA 0.451 4.773 4.320 0.002 0.000 0.252 146 K C -2.201 174.447 176.600 0.081 0.000 0.932 146 K CA -0.416 55.993 56.287 0.204 0.000 0.794 146 K CB 1.868 34.441 32.500 0.122 0.000 1.241 146 K HN 0.760 nan 8.250 nan 0.000 0.428 147 W N 5.953 127.058 121.300 -0.324 0.000 2.968 147 W HA 0.366 5.027 4.660 0.002 0.000 0.337 147 W C -1.743 174.588 176.519 -0.314 0.000 1.060 147 W CA -0.630 56.379 57.345 -0.561 0.000 1.240 147 W CB 1.376 29.915 29.460 -1.535 0.000 1.370 147 W HN 0.697 nan 8.180 nan 0.000 0.459 148 R N 5.266 125.635 120.500 -0.218 0.000 2.295 148 R HA 0.613 4.954 4.340 0.002 0.000 0.324 148 R C -1.194 175.061 176.300 -0.076 0.000 0.968 148 R CA -0.001 56.050 56.100 -0.083 0.000 0.837 148 R CB 0.860 31.101 30.300 -0.097 0.000 1.133 148 R HN 0.436 nan 8.270 nan 0.000 0.450 149 C N 4.009 123.348 119.300 0.065 0.000 2.376 149 C HA 0.613 5.074 4.460 0.002 0.000 0.335 149 C C -0.527 174.480 174.990 0.029 0.000 1.229 149 C CA -0.551 58.511 59.018 0.074 0.000 1.867 149 C CB 1.536 29.356 27.740 0.133 0.000 2.319 149 C HN 0.570 nan 8.230 nan 0.000 0.515 150 V N 4.664 124.587 119.914 0.015 0.000 2.487 150 V HA 0.571 4.692 4.120 0.002 0.000 0.298 150 V C -0.380 175.723 176.094 0.014 0.000 1.028 150 V CA -0.309 61.996 62.300 0.008 0.000 0.860 150 V CB 1.382 33.201 31.823 -0.007 0.000 0.991 150 V HN 0.688 nan 8.190 nan 0.000 0.427 151 L N 3.842 125.074 121.223 0.014 0.000 2.341 151 L HA 0.724 5.065 4.340 0.002 0.000 0.267 151 L C -0.443 176.432 176.870 0.007 0.000 1.009 151 L CA -0.742 54.106 54.840 0.012 0.000 0.819 151 L CB 2.449 44.514 42.059 0.011 0.000 1.323 151 L HN 0.547 nan 8.230 nan 0.000 0.425 152 K N 1.766 122.168 120.400 0.003 0.000 2.422 152 K HA 0.592 4.913 4.320 0.002 0.000 0.251 152 K C -1.347 175.237 176.600 -0.027 0.000 0.933 152 K CA -0.609 55.676 56.287 -0.002 0.000 0.798 152 K CB 2.052 34.558 32.500 0.010 0.000 1.238 152 K HN 0.490 nan 8.250 nan 0.000 0.428 153 I N 3.257 123.783 120.570 -0.074 0.000 2.325 153 I HA 0.371 4.542 4.170 0.002 0.000 0.291 153 I C 0.588 176.666 176.117 -0.065 0.000 1.019 153 I CA -0.119 61.091 61.300 -0.150 0.000 1.302 153 I CB 1.337 39.036 38.000 -0.501 0.000 1.401 153 I HN 0.792 nan 8.210 nan 0.000 0.485 154 G N 4.033 112.811 108.800 -0.035 0.000 2.782 154 G HA2 0.270 4.231 3.960 0.002 0.000 0.304 154 G HA3 0.270 4.231 3.960 0.002 0.000 0.304 154 G C 0.106 174.983 174.900 -0.037 0.000 1.315 154 G CA -0.325 44.763 45.100 -0.021 0.000 0.791 154 G HN 0.539 nan 8.290 nan 0.000 0.519 155 E N -0.637 119.497 120.200 -0.110 0.000 2.058 155 E HA -0.121 4.230 4.350 0.002 0.000 0.194 155 E C 0.878 177.445 176.600 -0.055 0.000 0.997 155 E CA 1.460 57.749 56.400 -0.184 0.000 0.801 155 E CB -0.075 29.343 29.700 -0.470 0.000 0.746 155 E HN 0.621 nan 8.360 nan 0.000 0.450 156 H N -0.855 118.224 119.070 0.014 0.000 2.567 156 H HA 0.170 4.727 4.556 0.002 0.000 0.267 156 H C -0.338 174.999 175.328 0.016 0.000 1.148 156 H CA -0.238 55.819 56.048 0.015 0.000 1.031 156 H CB 0.741 30.511 29.762 0.015 0.000 1.691 156 H HN 0.008 nan 8.280 nan 0.000 0.588 157 T N -1.928 112.683 114.554 0.095 0.000 2.906 157 T HA 0.390 4.741 4.350 0.002 0.000 0.295 157 T C -3.137 171.582 174.700 0.032 0.000 1.061 157 T CA -2.640 59.495 62.100 0.058 0.000 1.000 157 T CB 2.769 71.658 68.868 0.035 0.000 1.103 157 T HN -0.211 nan 8.240 nan 0.000 0.486 158 P HA 0.264 nan 4.420 nan 0.000 0.276 158 P C 0.035 177.363 177.300 0.047 0.000 1.230 158 P CA -0.284 62.836 63.100 0.032 0.000 0.776 158 P CB 0.593 32.305 31.700 0.021 0.000 0.888 159 S N 2.172 117.900 115.700 0.046 0.000 2.645 159 S HA 0.441 4.912 4.470 0.002 0.000 0.266 159 S C 1.487 176.107 174.600 0.035 0.000 1.258 159 S CA -0.013 58.215 58.200 0.046 0.000 0.990 159 S CB 0.682 63.908 63.200 0.044 0.000 0.967 159 S HN 0.413 nan 8.310 nan 0.000 0.556 160 A N 0.684 123.522 122.820 0.031 0.000 1.908 160 A HA -0.054 4.267 4.320 0.002 0.000 0.218 160 A C 2.048 179.644 177.584 0.021 0.000 1.181 160 A CA 1.698 53.749 52.037 0.025 0.000 0.627 160 A CB -1.097 17.916 19.000 0.021 0.000 0.818 160 A HN 0.951 nan 8.150 nan 0.000 0.445 161 L N -0.239 120.997 121.223 0.022 0.000 2.017 161 L HA -0.040 4.301 4.340 0.002 0.000 0.208 161 L C 2.657 179.541 176.870 0.023 0.000 1.073 161 L CA 2.331 57.184 54.840 0.022 0.000 0.745 161 L CB -0.937 41.135 42.059 0.022 0.000 0.894 161 L HN 0.328 nan 8.230 nan 0.000 0.432 162 A N -0.235 122.600 122.820 0.025 0.000 1.908 162 A HA -0.193 4.129 4.320 0.002 0.000 0.218 162 A C 2.284 179.880 177.584 0.021 0.000 1.181 162 A CA 2.193 54.245 52.037 0.025 0.000 0.627 162 A CB -0.912 18.104 19.000 0.027 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.445 163 I N -1.038 119.543 120.570 0.018 0.000 2.163 163 I HA -0.259 3.912 4.170 0.002 0.000 0.240 163 I C 2.769 178.889 176.117 0.005 0.000 1.081 163 I CA 1.628 62.934 61.300 0.010 0.000 1.353 163 I CB -0.333 37.672 38.000 0.008 0.000 1.054 163 I HN 0.392 nan 8.210 nan 0.000 0.407 164 M N 0.940 120.546 119.600 0.010 0.000 2.086 164 M HA -0.236 4.245 4.480 0.002 0.000 0.261 164 M C 2.222 178.529 176.300 0.011 0.000 1.067 164 M CA 2.128 57.434 55.300 0.010 0.000 1.116 164 M CB -0.720 31.889 32.600 0.015 0.000 1.348 164 M HN 0.171 nan 8.290 nan 0.000 0.407 165 E N 0.800 121.011 120.200 0.018 0.000 2.051 165 E HA -0.166 4.186 4.350 0.002 0.000 0.192 165 E C 1.650 178.262 176.600 0.021 0.000 0.991 165 E CA 1.947 58.361 56.400 0.023 0.000 0.799 165 E CB -0.549 29.171 29.700 0.032 0.000 0.748 165 E HN 0.563 nan 8.360 nan 0.000 0.449 166 N N 0.130 118.844 118.700 0.024 0.000 2.188 166 N HA -0.123 4.618 4.740 0.002 0.000 0.184 166 N C 1.690 177.193 175.510 -0.012 0.000 1.018 166 N CA 1.388 54.457 53.050 0.033 0.000 0.858 166 N CB -0.278 38.232 38.487 0.038 0.000 0.989 166 N HN 0.325 nan 8.380 nan 0.000 0.426 167 A N 1.349 124.150 122.820 -0.032 0.000 1.902 167 A HA -0.178 4.144 4.320 0.002 0.000 0.217 167 A C 2.131 179.648 177.584 -0.112 0.000 1.181 167 A CA 1.669 53.662 52.037 -0.074 0.000 0.623 167 A CB -0.762 18.204 19.000 -0.057 0.000 0.818 167 A HN 0.318 nan 8.150 nan 0.000 0.443 168 N N -0.502 118.153 118.700 -0.076 0.000 2.142 168 N HA -0.120 4.621 4.740 0.002 0.000 0.186 168 N C 1.524 176.906 175.510 -0.215 0.000 1.023 168 N CA 1.516 54.501 53.050 -0.107 0.000 0.852 168 N CB -0.278 38.211 38.487 0.003 0.000 0.998 168 N HN 0.141 nan 8.380 nan 0.000 0.424 169 V N 0.301 120.135 119.914 -0.134 0.000 2.515 169 V HA -0.066 4.055 4.120 0.002 0.000 0.250 169 V C 1.959 177.815 176.094 -0.397 0.000 1.058 169 V CA 1.160 63.351 62.300 -0.181 0.000 1.064 169 V CB -0.329 31.502 31.823 0.014 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.156 120.874 121.223 -0.321 0.000 2.093 170 L HA -0.078 4.264 4.340 0.002 0.000 0.208 170 L C 2.691 179.384 176.870 -0.295 0.000 1.085 170 L CA 1.479 56.115 54.840 -0.339 0.000 0.755 170 L CB -0.686 41.268 42.059 -0.174 0.000 0.904 170 L HN 0.411 nan 8.230 nan 0.000 0.435 171 A N -0.372 122.216 122.820 -0.388 0.000 1.898 171 A HA -0.155 4.166 4.320 0.002 0.000 0.216 171 A C 2.372 179.633 177.584 -0.538 0.000 1.181 171 A CA 1.071 52.807 52.037 -0.502 0.000 0.620 171 A CB -0.329 18.201 19.000 -0.784 0.000 0.819 171 A HN 0.206 nan 8.150 nan 0.000 0.442 172 R N -1.246 118.919 120.500 -0.557 0.000 2.073 172 R HA -0.169 4.172 4.340 0.002 0.000 0.234 172 R C 2.114 178.250 176.300 -0.273 0.000 1.134 172 R CA 1.859 57.762 56.100 -0.329 0.000 0.952 172 R CB -1.243 28.923 30.300 -0.224 0.000 0.850 172 R HN 0.785 nan 8.270 nan 0.000 0.433 173 Y N 1.114 121.086 120.300 -0.548 0.000 2.128 173 Y HA -0.209 4.342 4.550 0.002 0.000 0.284 173 Y C 2.184 177.910 175.900 -0.289 0.000 1.154 173 Y CA 1.527 59.291 58.100 -0.560 0.000 1.149 173 Y CB -0.603 37.161 38.460 -1.159 0.000 0.976 173 Y HN 0.051 nan 8.280 nan 0.000 0.505 174 A N -0.347 122.045 122.820 -0.713 0.000 1.902 174 A HA -0.204 4.117 4.320 0.002 0.000 0.217 174 A C 2.542 179.920 177.584 -0.343 0.000 1.181 174 A CA 2.022 53.672 52.037 -0.645 0.000 0.623 174 A CB -1.508 17.278 19.000 -0.357 0.000 0.818 174 A HN 0.575 nan 8.150 nan 0.000 0.443 175 S N -0.390 115.177 115.700 -0.223 0.000 2.356 175 S HA -0.131 4.340 4.470 0.002 0.000 0.223 175 S C 1.913 176.465 174.600 -0.080 0.000 1.032 175 S CA 1.523 59.669 58.200 -0.089 0.000 1.005 175 S CB -0.511 62.679 63.200 -0.016 0.000 0.867 175 S HN 0.489 nan 8.310 nan 0.000 0.449 176 I N 0.817 121.324 120.570 -0.104 0.000 2.226 176 I HA -0.204 3.967 4.170 0.002 0.000 0.245 176 I C 2.570 178.653 176.117 -0.056 0.000 1.100 176 I CA 0.824 62.093 61.300 -0.052 0.000 1.374 176 I CB -0.565 37.422 38.000 -0.021 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.479 119.694 119.300 -0.141 0.000 2.413 177 C HA -0.189 4.273 4.460 0.002 0.000 0.276 177 C C 2.845 177.806 174.990 -0.049 0.000 1.236 177 C CA 0.960 59.914 59.018 -0.107 0.000 1.735 177 C CB -1.085 26.499 27.740 -0.259 0.000 2.031 177 C HN 0.518 nan 8.230 nan 0.000 0.474 178 Q N -0.260 119.503 119.800 -0.062 0.000 2.226 178 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 178 Q C 2.150 178.154 176.000 0.006 0.000 0.975 178 Q CA 0.938 56.739 55.803 -0.004 0.000 0.866 178 Q CB -0.243 28.507 28.738 0.020 0.000 0.915 178 Q HN 0.668 nan 8.270 nan 0.000 0.440 179 Q N 0.112 119.911 119.800 -0.002 0.000 2.436 179 Q HA -0.005 4.336 4.340 0.002 0.000 0.209 179 Q C 0.658 176.665 176.000 0.012 0.000 0.965 179 Q CA 0.732 56.538 55.803 0.005 0.000 0.910 179 Q CB 0.217 28.959 28.738 0.007 0.000 0.980 179 Q HN 0.405 nan 8.270 nan 0.000 0.491 180 N N -0.798 117.914 118.700 0.019 0.000 2.282 180 N HA 0.115 4.856 4.740 0.002 0.000 0.240 180 N C 0.302 175.836 175.510 0.040 0.000 1.182 180 N CA 0.563 53.632 53.050 0.031 0.000 0.874 180 N CB 1.468 39.981 38.487 0.044 0.000 1.126 180 N HN 0.226 nan 8.380 nan 0.000 0.516 181 G N 1.266 110.088 108.800 0.035 0.000 2.179 181 G HA2 -0.236 3.725 3.960 0.002 0.000 0.257 181 G HA3 -0.236 3.725 3.960 0.002 0.000 0.257 181 G C -0.087 174.851 174.900 0.063 0.000 1.010 181 G CA -0.038 45.090 45.100 0.046 0.000 0.736 181 G HN 0.256 nan 8.290 nan 0.000 0.513 182 I N 0.745 121.352 120.570 0.061 0.000 2.354 182 I HA 0.345 4.516 4.170 0.002 0.000 0.292 182 I C 0.727 176.888 176.117 0.074 0.000 0.989 182 I CA -1.066 60.283 61.300 0.081 0.000 1.188 182 I CB 1.663 39.712 38.000 0.082 0.000 1.342 182 I HN -0.145 nan 8.210 nan 0.000 0.457 183 V N 9.296 129.284 119.914 0.124 0.000 2.427 183 V HA 0.188 4.309 4.120 0.002 0.000 0.268 183 V C -1.906 174.256 176.094 0.112 0.000 1.046 183 V CA -1.155 61.205 62.300 0.099 0.000 0.970 183 V CB 1.008 32.887 31.823 0.093 0.000 1.001 183 V HN 0.565 nan 8.190 nan 0.000 0.476 184 P HA 0.367 nan 4.420 nan 0.000 0.292 184 P C -0.638 176.730 177.300 0.112 0.000 1.287 184 P CA -0.312 62.779 63.100 -0.016 0.000 0.800 184 P CB 1.277 32.714 31.700 -0.438 0.000 0.945 185 I N 3.865 124.603 120.570 0.280 0.000 2.304 185 I HA 0.147 4.318 4.170 0.002 0.000 0.291 185 I C 0.345 176.617 176.117 0.259 0.000 1.018 185 I CA -0.913 60.500 61.300 0.189 0.000 1.260 185 I CB 1.450 39.564 38.000 0.189 0.000 1.390 185 I HN 0.028 nan 8.210 nan 0.000 0.475 186 V N 6.838 126.837 119.914 0.143 0.000 2.389 186 V HA 0.112 4.233 4.120 0.002 0.000 0.264 186 V C 0.411 176.539 176.094 0.057 0.000 1.049 186 V CA -0.281 62.092 62.300 0.122 0.000 0.932 186 V CB 0.909 32.723 31.823 -0.016 0.000 1.011 186 V HN 0.716 nan 8.190 nan 0.000 0.475 187 E N 8.405 128.655 120.200 0.083 0.000 2.256 187 E HA 0.347 4.698 4.350 0.002 0.000 0.243 187 E C -2.576 174.055 176.600 0.053 0.000 0.925 187 E CA -1.920 54.514 56.400 0.057 0.000 0.748 187 E CB 1.632 31.372 29.700 0.067 0.000 1.206 187 E HN 0.461 nan 8.360 nan 0.000 0.428 188 P HA 0.178 nan 4.420 nan 0.000 0.227 188 P C -0.869 176.447 177.300 0.027 0.000 1.815 188 P CA -0.349 62.763 63.100 0.021 0.000 1.134 188 P CB 0.266 31.959 31.700 -0.012 0.000 1.795 189 E N 3.680 123.900 120.200 0.035 0.000 2.257 189 E HA 0.200 4.552 4.350 0.002 0.000 0.278 189 E C -0.657 175.962 176.600 0.032 0.000 1.049 189 E CA -0.499 55.924 56.400 0.039 0.000 0.876 189 E CB 0.305 30.028 29.700 0.037 0.000 1.035 189 E HN 0.360 nan 8.360 nan 0.000 0.419 190 I N 6.450 127.042 120.570 0.038 0.000 2.297 190 I HA 0.139 4.310 4.170 0.002 0.000 0.291 190 I C 0.159 176.301 176.117 0.041 0.000 1.033 190 I CA -0.592 60.725 61.300 0.029 0.000 1.253 190 I CB 0.726 38.740 38.000 0.023 0.000 1.396 190 I HN 0.498 nan 8.210 nan 0.000 0.476 191 L N 8.628 129.873 121.223 0.036 0.000 2.483 191 L HA 0.101 4.442 4.340 0.002 0.000 0.275 191 L C -1.049 175.879 176.870 0.098 0.000 1.220 191 L CA -0.905 53.964 54.840 0.049 0.000 0.833 191 L CB 0.183 42.264 42.059 0.036 0.000 1.102 191 L HN 0.475 nan 8.230 nan 0.000 0.490 192 P HA 0.030 nan 4.420 nan 0.000 0.251 192 P C -0.346 177.074 177.300 0.201 0.000 1.223 192 P CA -0.072 63.126 63.100 0.163 0.000 0.796 192 P CB 0.121 31.872 31.700 0.085 0.000 1.068 193 D N 1.071 121.564 120.400 0.156 0.000 2.533 193 D HA 0.357 4.999 4.640 0.002 0.000 0.236 193 D C 1.303 177.739 176.300 0.226 0.000 1.137 193 D CA 1.854 55.942 54.000 0.147 0.000 0.867 193 D CB -0.087 40.765 40.800 0.086 0.000 1.170 193 D HN 0.269 nan 8.370 nan 0.000 0.474 194 G N 1.994 110.881 108.800 0.145 0.000 2.381 194 G HA2 0.041 4.002 3.960 0.002 0.000 0.672 194 G HA3 0.041 4.002 3.960 0.002 0.000 0.672 194 G C -0.520 174.361 174.900 -0.031 0.000 1.324 194 G CA -0.255 44.927 45.100 0.137 0.000 0.975 194 G HN 0.514 nan 8.290 nan 0.000 0.593 195 D N -0.771 119.628 120.400 -0.001 0.000 2.424 195 D HA 0.084 4.725 4.640 0.002 0.000 0.220 195 D C 0.957 177.217 176.300 -0.066 0.000 1.150 195 D CA 0.184 54.145 54.000 -0.065 0.000 0.831 195 D CB -0.657 40.134 40.800 -0.015 0.000 0.981 195 D HN 0.846 nan 8.370 nan 0.000 0.500 196 H N 0.222 119.311 119.070 0.032 0.000 2.757 196 H HA 0.283 4.840 4.556 0.002 0.000 0.370 196 H C -0.082 175.272 175.328 0.043 0.000 1.172 196 H CA -0.168 55.899 56.048 0.032 0.000 1.426 196 H CB 0.604 30.383 29.762 0.029 0.000 1.438 196 H HN 0.047 nan 8.280 nan 0.000 0.612 197 D N 1.142 121.621 120.400 0.131 0.000 2.506 197 D HA 0.009 4.650 4.640 0.002 0.000 0.272 197 D C 1.395 177.714 176.300 0.032 0.000 1.214 197 D CA -0.868 53.191 54.000 0.099 0.000 1.067 197 D CB 0.765 41.675 40.800 0.182 0.000 1.117 197 D HN 0.424 nan 8.370 nan 0.000 0.578 198 L N -0.178 120.924 121.223 -0.202 0.000 2.017 198 L HA -0.098 4.243 4.340 0.002 0.000 0.208 198 L C 2.017 178.851 176.870 -0.060 0.000 1.073 198 L CA 1.919 56.565 54.840 -0.323 0.000 0.745 198 L CB -0.708 40.834 42.059 -0.862 0.000 0.894 198 L HN 0.416 nan 8.230 nan 0.000 0.432 199 K N -1.006 119.392 120.400 -0.004 0.000 2.103 199 K HA -0.232 4.089 4.320 0.002 0.000 0.207 199 K C 2.262 178.921 176.600 0.098 0.000 1.048 199 K CA 1.471 57.789 56.287 0.051 0.000 0.930 199 K CB -0.209 32.312 32.500 0.034 0.000 0.716 199 K HN 0.143 nan 8.250 nan 0.000 0.444 200 R N 1.248 121.806 120.500 0.096 0.000 2.073 200 R HA -0.120 4.221 4.340 0.002 0.000 0.234 200 R C 2.299 178.675 176.300 0.128 0.000 1.134 200 R CA 1.654 57.817 56.100 0.106 0.000 0.952 200 R CB -1.139 29.227 30.300 0.110 0.000 0.850 200 R HN 0.331 nan 8.270 nan 0.000 0.433 201 C N 0.375 119.759 119.300 0.139 0.000 2.425 201 C HA -0.062 4.399 4.460 0.002 0.000 0.277 201 C C 2.654 177.704 174.990 0.100 0.000 1.280 201 C CA 1.351 60.432 59.018 0.105 0.000 1.744 201 C CB -0.934 26.896 27.740 0.151 0.000 1.989 201 C HN 0.675 nan 8.230 nan 0.000 0.491 202 Q N -1.490 118.380 119.800 0.116 0.000 2.084 202 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 202 Q C 2.062 178.143 176.000 0.136 0.000 0.978 202 Q CA 2.065 57.941 55.803 0.122 0.000 0.844 202 Q CB -0.458 28.368 28.738 0.147 0.000 0.898 202 Q HN 0.870 nan 8.270 nan 0.000 0.426 203 Y N 0.293 120.618 120.300 0.042 0.000 2.114 203 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 203 Y C 2.071 177.987 175.900 0.027 0.000 1.143 203 Y CA 1.812 59.934 58.100 0.037 0.000 1.135 203 Y CB -0.400 38.078 38.460 0.029 0.000 0.980 203 Y HN -0.072 nan 8.280 nan 0.000 0.499 204 V N -0.448 119.562 119.914 0.159 0.000 2.332 204 V HA -0.357 3.764 4.120 0.002 0.000 0.248 204 V C 2.269 178.354 176.094 -0.015 0.000 1.055 204 V CA 2.456 64.786 62.300 0.051 0.000 1.038 204 V CB -1.199 30.653 31.823 0.049 0.000 0.651 204 V HN 0.501 nan 8.190 nan 0.000 0.450 205 T N -0.510 114.051 114.554 0.013 0.000 2.746 205 T HA -0.220 4.131 4.350 0.002 0.000 0.267 205 T C 1.822 176.517 174.700 -0.009 0.000 1.039 205 T CA 1.764 63.873 62.100 0.015 0.000 1.142 205 T CB -0.247 68.648 68.868 0.045 0.000 0.866 205 T HN 0.599 nan 8.240 nan 0.000 0.444 206 E N 0.506 120.684 120.200 -0.037 0.000 2.077 206 E HA -0.130 4.221 4.350 0.002 0.000 0.193 206 E C 2.419 178.963 176.600 -0.094 0.000 0.989 206 E CA 0.797 57.163 56.400 -0.058 0.000 0.800 206 E CB 0.041 29.691 29.700 -0.082 0.000 0.746 206 E HN 0.205 nan 8.360 nan 0.000 0.452 207 K N 0.429 120.724 120.400 -0.176 0.000 2.057 207 K HA -0.075 4.246 4.320 0.002 0.000 0.206 207 K C 2.206 178.768 176.600 -0.065 0.000 1.050 207 K CA 0.641 56.835 56.287 -0.156 0.000 0.935 207 K CB -0.618 31.749 32.500 -0.221 0.000 0.715 207 K HN 0.059 nan 8.250 nan 0.000 0.439 208 V N 1.876 121.764 119.914 -0.044 0.000 2.307 208 V HA -0.185 3.936 4.120 0.002 0.000 0.245 208 V C 2.427 178.517 176.094 -0.007 0.000 1.045 208 V CA 1.374 63.663 62.300 -0.019 0.000 1.024 208 V CB -0.403 31.413 31.823 -0.010 0.000 0.651 208 V HN 0.182 nan 8.190 nan 0.000 0.449 209 L N -0.059 121.175 121.223 0.018 0.000 2.141 209 L HA -0.126 4.215 4.340 0.002 0.000 0.209 209 L C 2.687 179.643 176.870 0.143 0.000 1.094 209 L CA 1.362 56.253 54.840 0.084 0.000 0.763 209 L CB -0.766 41.363 42.059 0.117 0.000 0.908 209 L HN 0.374 nan 8.230 nan 0.000 0.437 210 A N 0.129 122.995 122.820 0.077 0.000 1.930 210 A HA -0.132 4.189 4.320 0.002 0.000 0.217 210 A C 2.530 180.151 177.584 0.061 0.000 1.175 210 A CA 1.643 53.728 52.037 0.079 0.000 0.627 210 A CB -0.532 18.481 19.000 0.023 0.000 0.815 210 A HN 0.391 nan 8.150 nan 0.000 0.443 211 A N -0.646 122.184 122.820 0.018 0.000 1.898 211 A HA 0.063 4.384 4.320 0.002 0.000 0.216 211 A C 2.220 179.784 177.584 -0.033 0.000 1.181 211 A CA 1.579 53.614 52.037 -0.003 0.000 0.620 211 A CB -0.876 18.116 19.000 -0.013 0.000 0.819 211 A HN 0.335 nan 8.150 nan 0.000 0.442 212 V N -1.339 118.528 119.914 -0.078 0.000 2.255 212 V HA -0.294 3.827 4.120 0.002 0.000 0.247 212 V C 2.380 178.282 176.094 -0.321 0.000 1.051 212 V CA 2.125 64.293 62.300 -0.221 0.000 1.018 212 V CB -0.984 30.649 31.823 -0.317 0.000 0.641 212 V HN 0.674 nan 8.190 nan 0.000 0.445 213 Y N 0.110 120.396 120.300 -0.023 0.000 2.373 213 Y HA -0.131 4.420 4.550 0.002 0.000 0.293 213 Y C 2.377 178.276 175.900 -0.002 0.000 1.129 213 Y CA 1.565 59.655 58.100 -0.016 0.000 1.226 213 Y CB -0.314 38.138 38.460 -0.015 0.000 1.000 213 Y HN 0.170 nan 8.280 nan 0.000 0.549 214 K N 0.834 121.286 120.400 0.087 0.000 2.057 214 K HA -0.060 4.262 4.320 0.002 0.000 0.206 214 K C 2.140 178.762 176.600 0.036 0.000 1.050 214 K CA 1.379 57.702 56.287 0.060 0.000 0.935 214 K CB -0.618 31.908 32.500 0.042 0.000 0.715 214 K HN 0.140 nan 8.250 nan 0.000 0.439 215 A N 0.873 123.698 122.820 0.009 0.000 1.902 215 A HA -0.080 4.241 4.320 0.002 0.000 0.217 215 A C 2.239 179.856 177.584 0.055 0.000 1.181 215 A CA 1.559 53.620 52.037 0.040 0.000 0.623 215 A CB -0.714 18.268 19.000 -0.030 0.000 0.818 215 A HN 0.319 nan 8.150 nan 0.000 0.443 216 L N -0.549 120.650 121.223 -0.041 0.000 2.083 216 L HA -0.170 4.171 4.340 0.002 0.000 0.209 216 L C 2.932 179.828 176.870 0.044 0.000 1.083 216 L CA 1.568 56.389 54.840 -0.032 0.000 0.752 216 L CB -0.480 41.526 42.059 -0.087 0.000 0.899 216 L HN 0.549 nan 8.230 nan 0.000 0.433 217 S N -0.232 115.502 115.700 0.057 0.000 2.355 217 S HA -0.185 4.286 4.470 0.002 0.000 0.222 217 S C 1.610 176.193 174.600 -0.028 0.000 1.031 217 S CA 1.428 59.661 58.200 0.056 0.000 0.993 217 S CB -0.158 63.084 63.200 0.070 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.574 120.943 120.400 -0.053 0.000 2.182 218 D HA -0.076 4.565 4.640 0.002 0.000 0.201 218 D C 1.329 177.334 176.300 -0.491 0.000 0.986 218 D CA 1.088 54.970 54.000 -0.197 0.000 0.847 218 D CB -0.443 40.281 40.800 -0.127 0.000 0.942 218 D HN 0.614 nan 8.370 nan 0.000 0.467 219 H N -0.185 118.691 119.070 -0.323 0.000 2.524 219 H HA 0.041 4.598 4.556 0.002 0.000 0.280 219 H C 0.006 175.181 175.328 -0.256 0.000 1.018 219 H CA 0.193 56.045 56.048 -0.327 0.000 1.165 219 H CB 0.168 29.838 29.762 -0.154 0.000 1.411 219 H HN 0.281 nan 8.280 nan 0.000 0.569 220 H N -0.752 118.377 119.070 0.098 0.000 2.839 220 H HA -0.148 4.410 4.556 0.002 0.000 0.298 220 H C 0.181 175.566 175.328 0.096 0.000 1.224 220 H CA 0.309 56.406 56.048 0.082 0.000 1.144 220 H CB -2.154 27.645 29.762 0.063 0.000 1.372 220 H HN 0.266 nan 8.280 nan 0.000 0.408 221 I N 0.810 121.474 120.570 0.157 0.000 2.496 221 I HA -0.044 4.128 4.170 0.002 0.000 0.285 221 I C 1.151 177.378 176.117 0.184 0.000 1.080 221 I CA -0.433 60.943 61.300 0.127 0.000 1.404 221 I CB -0.125 37.900 38.000 0.042 0.000 1.403 221 I HN 0.143 nan 8.210 nan 0.000 0.539 222 Y N 6.781 127.108 120.300 0.045 0.000 2.600 222 Y HA 0.221 4.772 4.550 0.002 0.000 0.351 222 Y C 0.887 176.814 175.900 0.045 0.000 1.042 222 Y CA -0.227 57.901 58.100 0.047 0.000 1.333 222 Y CB 0.394 38.875 38.460 0.035 0.000 1.172 222 Y HN 0.509 nan 8.280 nan 0.000 0.517 223 L N 3.108 124.251 121.223 -0.133 0.000 2.079 223 L HA -0.228 4.113 4.340 0.002 0.000 0.210 223 L C 1.658 178.336 176.870 -0.321 0.000 1.081 223 L CA 1.580 56.334 54.840 -0.144 0.000 0.752 223 L CB -0.236 41.807 42.059 -0.028 0.000 0.896 223 L HN 0.516 nan 8.230 nan 0.000 0.433 224 E N 0.315 120.118 120.200 -0.662 0.000 2.265 224 E HA -0.126 4.225 4.350 0.002 0.000 0.196 224 E C 1.752 178.086 176.600 -0.444 0.000 0.996 224 E CA 1.055 57.115 56.400 -0.565 0.000 0.832 224 E CB -0.246 29.073 29.700 -0.635 0.000 0.756 224 E HN 0.447 nan 8.360 nan 0.000 0.491 225 G N 0.503 108.984 108.800 -0.533 0.000 3.591 225 G HA2 0.138 4.099 3.960 0.002 0.000 0.282 225 G HA3 0.138 4.099 3.960 0.002 0.000 0.282 225 G C -0.037 174.836 174.900 -0.044 0.000 1.238 225 G CA 0.313 45.378 45.100 -0.057 0.000 0.993 225 G HN 0.225 nan 8.290 nan 0.000 0.542 226 T N -2.468 112.023 114.554 -0.106 0.000 2.841 226 T HA 0.765 5.116 4.350 0.002 0.000 0.296 226 T C -0.895 173.743 174.700 -0.102 0.000 1.166 226 T CA -0.841 61.214 62.100 -0.074 0.000 1.007 226 T CB 2.236 71.073 68.868 -0.051 0.000 1.253 226 T HN -0.046 nan 8.240 nan 0.000 0.511 227 L N 0.614 121.784 121.223 -0.088 0.000 2.376 227 L HA 0.747 5.088 4.340 0.002 0.000 0.258 227 L C -1.481 175.333 176.870 -0.093 0.000 1.013 227 L CA -1.345 53.417 54.840 -0.130 0.000 0.822 227 L CB 2.280 44.233 42.059 -0.176 0.000 1.388 227 L HN 0.667 nan 8.230 nan 0.000 0.413 228 L N 2.212 123.349 121.223 -0.143 0.000 2.341 228 L HA 0.459 4.800 4.340 0.002 0.000 0.278 228 L C -0.570 176.195 176.870 -0.175 0.000 1.005 228 L CA -0.112 54.652 54.840 -0.126 0.000 0.818 228 L CB 1.359 43.341 42.059 -0.130 0.000 1.259 228 L HN 0.519 nan 8.230 nan 0.000 0.418 229 K N 7.409 127.752 120.400 -0.096 0.000 2.484 229 K HA 0.522 4.843 4.320 0.002 0.000 0.226 229 K C -2.764 173.822 176.600 -0.024 0.000 1.031 229 K CA -1.576 54.667 56.287 -0.072 0.000 1.026 229 K CB 0.947 33.447 32.500 0.001 0.000 1.412 229 K HN 0.436 nan 8.250 nan 0.000 0.492 230 P HA 0.188 nan 4.420 nan 0.000 0.288 230 P C -1.208 176.205 177.300 0.187 0.000 1.297 230 P CA -0.728 62.402 63.100 0.050 0.000 0.864 230 P CB 0.987 32.695 31.700 0.014 0.000 1.237 231 N N 0.443 119.245 118.700 0.171 0.000 2.513 231 N HA 0.188 4.929 4.740 0.002 0.000 0.274 231 N C 0.221 175.872 175.510 0.236 0.000 1.189 231 N CA -0.320 52.839 53.050 0.182 0.000 0.975 231 N CB 0.512 39.065 38.487 0.110 0.000 1.157 231 N HN 0.386 nan 8.380 nan 0.000 0.465 232 M N 0.438 120.127 119.600 0.148 0.000 2.163 232 M HA 0.140 4.622 4.480 0.002 0.000 0.305 232 M C -0.046 176.271 176.300 0.029 0.000 1.166 232 M CA -0.647 54.644 55.300 -0.016 0.000 1.132 232 M CB 0.874 33.341 32.600 -0.223 0.000 1.413 232 M HN 0.215 nan 8.290 nan 0.000 0.478 233 V N 1.512 121.430 119.914 0.007 0.000 2.368 233 V HA 0.362 4.484 4.120 0.002 0.000 0.266 233 V C 0.241 176.328 176.094 -0.010 0.000 1.045 233 V CA -0.179 62.138 62.300 0.027 0.000 0.899 233 V CB 0.368 32.219 31.823 0.045 0.000 1.006 233 V HN 0.999 nan 8.190 nan 0.000 0.470 234 T N 4.210 118.762 114.554 -0.003 0.000 2.864 234 T HA 0.658 5.009 4.350 0.002 0.000 0.299 234 T C -3.071 171.590 174.700 -0.065 0.000 1.166 234 T CA -2.041 60.029 62.100 -0.048 0.000 1.007 234 T CB 2.632 71.495 68.868 -0.008 0.000 1.219 234 T HN 0.369 nan 8.240 nan 0.000 0.506 235 P HA 0.328 nan 4.420 nan 0.000 0.274 235 P C 0.607 177.806 177.300 -0.170 0.000 1.246 235 P CA -0.046 62.954 63.100 -0.168 0.000 0.795 235 P CB 0.138 31.769 31.700 -0.114 0.000 1.006 236 G N -0.331 108.177 108.800 -0.487 0.000 2.614 236 G HA2 -0.107 3.854 3.960 0.002 0.000 0.239 236 G HA3 -0.107 3.854 3.960 0.002 0.000 0.239 236 G C 0.858 175.654 174.900 -0.173 0.000 1.240 236 G CA 0.100 44.816 45.100 -0.639 0.000 0.842 236 G HN 0.671 nan 8.290 nan 0.000 0.584 237 H N 0.720 119.708 119.070 -0.136 0.000 2.489 237 H HA 0.022 4.579 4.556 0.002 0.000 0.295 237 H C 2.116 177.410 175.328 -0.057 0.000 1.082 237 H CA 2.012 58.023 56.048 -0.062 0.000 1.295 237 H CB 0.261 30.008 29.762 -0.026 0.000 1.380 237 H HN 0.440 nan 8.280 nan 0.000 0.548 238 A N -0.819 121.927 122.820 -0.123 0.000 2.564 238 A HA 0.224 4.545 4.320 0.002 0.000 0.279 238 A C 0.288 177.807 177.584 -0.109 0.000 1.232 238 A CA -0.078 51.873 52.037 -0.142 0.000 0.950 238 A CB -0.943 18.018 19.000 -0.065 0.000 1.138 238 A HN 0.438 nan 8.150 nan 0.000 0.526 239 C N 1.657 120.889 119.300 -0.114 0.000 2.648 239 C HA 0.331 4.792 4.460 0.002 0.000 0.419 239 C C 2.384 177.352 174.990 -0.037 0.000 1.352 239 C CA 0.886 59.866 59.018 -0.063 0.000 1.816 239 C CB -0.345 27.374 27.740 -0.034 0.000 2.598 239 C HN 0.716 nan 8.230 nan 0.000 0.598 240 T N 2.055 116.592 114.554 -0.029 0.000 2.857 240 T HA -0.093 4.258 4.350 0.002 0.000 0.266 240 T C 0.833 175.503 174.700 -0.050 0.000 1.048 240 T CA 0.841 62.917 62.100 -0.040 0.000 1.139 240 T CB -0.224 68.622 68.868 -0.037 0.000 0.874 240 T HN 0.860 nan 8.240 nan 0.000 0.455 241 Q N 1.426 121.203 119.800 -0.039 0.000 2.332 241 Q HA 0.203 4.544 4.340 0.002 0.000 0.263 241 Q C -0.719 175.178 176.000 -0.172 0.000 0.979 241 Q CA -0.306 55.416 55.803 -0.135 0.000 0.885 241 Q CB 0.479 29.132 28.738 -0.141 0.000 1.218 241 Q HN 0.169 nan 8.270 nan 0.000 0.405 242 K N 2.842 123.058 120.400 -0.306 0.000 2.166 242 K HA 0.422 4.744 4.320 0.002 0.000 0.245 242 K C -1.208 175.109 176.600 -0.471 0.000 0.967 242 K CA -0.431 55.728 56.287 -0.213 0.000 0.863 242 K CB 1.118 33.541 32.500 -0.128 0.000 1.107 242 K HN 0.490 nan 8.250 nan 0.000 0.436 243 Y N -1.223 119.040 120.300 -0.061 0.000 2.609 243 Y HA 0.269 4.820 4.550 0.002 0.000 0.342 243 Y C 0.655 176.489 175.900 -0.109 0.000 1.058 243 Y CA -0.924 57.144 58.100 -0.053 0.000 1.055 243 Y CB 1.710 40.159 38.460 -0.019 0.000 1.292 243 Y HN 0.619 nan 8.280 nan 0.000 0.476 244 S N -0.646 115.100 115.700 0.077 0.000 2.693 244 S HA 0.262 4.733 4.470 0.002 0.000 0.276 244 S C 0.436 174.998 174.600 -0.063 0.000 1.192 244 S CA -0.549 57.612 58.200 -0.065 0.000 0.994 244 S CB 0.664 63.869 63.200 0.007 0.000 1.012 244 S HN 0.746 nan 8.310 nan 0.000 0.550 245 H N 0.664 119.776 119.070 0.071 0.000 2.423 245 H HA 0.010 4.567 4.556 0.002 0.000 0.297 245 H C 1.639 176.991 175.328 0.040 0.000 1.075 245 H CA 1.734 57.810 56.048 0.048 0.000 1.342 245 H CB -0.250 29.535 29.762 0.037 0.000 1.395 245 H HN 0.688 nan 8.280 nan 0.000 0.530 246 E N 0.994 121.283 120.200 0.149 0.000 2.106 246 E HA -0.110 4.242 4.350 0.002 0.000 0.192 246 E C 2.194 178.839 176.600 0.076 0.000 0.984 246 E CA 0.755 57.210 56.400 0.092 0.000 0.806 246 E CB -0.059 29.689 29.700 0.080 0.000 0.750 246 E HN 0.569 nan 8.360 nan 0.000 0.458 247 E N 0.083 120.363 120.200 0.134 0.000 2.072 247 E HA -0.114 4.237 4.350 0.002 0.000 0.191 247 E C 2.063 178.752 176.600 0.147 0.000 0.985 247 E CA 0.755 57.290 56.400 0.226 0.000 0.801 247 E CB -0.112 29.785 29.700 0.329 0.000 0.750 247 E HN 0.243 nan 8.360 nan 0.000 0.452 248 I N 1.035 121.658 120.570 0.088 0.000 2.226 248 I HA -0.282 3.889 4.170 0.002 0.000 0.245 248 I C 2.511 178.623 176.117 -0.007 0.000 1.100 248 I CA 0.942 62.258 61.300 0.027 0.000 1.374 248 I CB -0.272 37.747 38.000 0.032 0.000 1.057 248 I HN 0.103 nan 8.210 nan 0.000 0.413 249 A N 0.275 123.092 122.820 -0.005 0.000 1.877 249 A HA -0.273 4.048 4.320 0.002 0.000 0.216 249 A C 2.268 179.803 177.584 -0.083 0.000 1.186 249 A CA 1.980 53.995 52.037 -0.037 0.000 0.620 249 A CB -0.589 18.406 19.000 -0.007 0.000 0.822 249 A HN 0.387 nan 8.150 nan 0.000 0.443 250 M N 0.218 119.716 119.600 -0.171 0.000 2.117 250 M HA 0.009 4.490 4.480 0.002 0.000 0.262 250 M C 2.122 178.170 176.300 -0.419 0.000 1.065 250 M CA 1.707 56.764 55.300 -0.405 0.000 1.114 250 M CB -0.652 31.477 32.600 -0.785 0.000 1.361 250 M HN 0.364 nan 8.290 nan 0.000 0.408 251 A N -1.275 121.411 122.820 -0.223 0.000 1.898 251 A HA -0.128 4.193 4.320 0.002 0.000 0.216 251 A C 2.198 179.804 177.584 0.037 0.000 1.181 251 A CA 2.231 54.301 52.037 0.056 0.000 0.620 251 A CB -1.352 17.767 19.000 0.199 0.000 0.819 251 A HN 0.555 nan 8.150 nan 0.000 0.442 252 T N -0.334 114.225 114.554 0.009 0.000 2.708 252 T HA -0.110 4.241 4.350 0.002 0.000 0.266 252 T C 1.884 176.635 174.700 0.086 0.000 1.037 252 T CA 1.654 63.779 62.100 0.041 0.000 1.146 252 T CB -0.424 68.428 68.868 -0.027 0.000 0.865 252 T HN 0.142 nan 8.240 nan 0.000 0.435 253 V N 1.575 121.529 119.914 0.068 0.000 2.427 253 V HA -0.165 3.957 4.120 0.002 0.000 0.248 253 V C 2.760 178.929 176.094 0.124 0.000 1.051 253 V CA 1.866 64.246 62.300 0.133 0.000 1.048 253 V CB -1.112 30.771 31.823 0.100 0.000 0.666 253 V HN 0.535 nan 8.190 nan 0.000 0.456 254 T N 0.457 115.039 114.554 0.046 0.000 2.746 254 T HA -0.137 4.214 4.350 0.002 0.000 0.267 254 T C 2.103 176.860 174.700 0.096 0.000 1.039 254 T CA 1.597 63.732 62.100 0.059 0.000 1.142 254 T CB -0.401 68.488 68.868 0.035 0.000 0.866 254 T HN 0.567 nan 8.240 nan 0.000 0.444 255 A N 1.288 124.162 122.820 0.091 0.000 1.902 255 A HA -0.007 4.314 4.320 0.002 0.000 0.217 255 A C 2.307 179.932 177.584 0.068 0.000 1.181 255 A CA 1.257 53.342 52.037 0.079 0.000 0.623 255 A CB -0.858 18.186 19.000 0.074 0.000 0.818 255 A HN 0.475 nan 8.150 nan 0.000 0.443 256 L N -1.330 119.933 121.223 0.068 0.000 2.056 256 L HA -0.161 4.180 4.340 0.002 0.000 0.207 256 L C 2.805 179.789 176.870 0.191 0.000 1.078 256 L CA 1.443 56.272 54.840 -0.018 0.000 0.749 256 L CB -0.492 41.434 42.059 -0.222 0.000 0.901 256 L HN 0.326 nan 8.230 nan 0.000 0.433 257 R N -0.035 120.668 120.500 0.338 0.000 2.152 257 R HA -0.117 4.224 4.340 0.002 0.000 0.232 257 R C 2.128 178.532 176.300 0.174 0.000 1.117 257 R CA 1.043 57.339 56.100 0.327 0.000 0.981 257 R CB -0.146 30.267 30.300 0.189 0.000 0.870 257 R HN 0.346 nan 8.270 nan 0.000 0.451 258 R N -0.691 119.881 120.500 0.120 0.000 2.310 258 R HA 0.026 4.367 4.340 0.002 0.000 0.202 258 R C 1.184 177.515 176.300 0.051 0.000 0.933 258 R CA 1.311 57.456 56.100 0.075 0.000 1.054 258 R CB 0.542 30.880 30.300 0.065 0.000 0.985 258 R HN 0.308 nan 8.270 nan 0.000 0.489 259 T N -4.941 109.640 114.554 0.045 0.000 3.051 259 T HA 0.153 4.504 4.350 0.002 0.000 0.254 259 T C 0.385 175.013 174.700 -0.120 0.000 0.916 259 T CA -0.300 61.804 62.100 0.006 0.000 0.894 259 T CB 0.348 69.238 68.868 0.037 0.000 1.251 259 T HN -0.169 nan 8.240 nan 0.000 0.517 260 V N 4.241 124.065 119.914 -0.150 0.000 2.368 260 V HA 0.418 4.539 4.120 0.002 0.000 0.266 260 V C -2.570 173.475 176.094 -0.082 0.000 1.045 260 V CA -2.082 59.970 62.300 -0.413 0.000 0.899 260 V CB 0.570 32.063 31.823 -0.550 0.000 1.006 260 V HN 0.208 nan 8.190 nan 0.000 0.470 261 P HA 0.119 nan 4.420 nan 0.000 0.266 261 P C -2.006 175.365 177.300 0.118 0.000 1.195 261 P CA -0.957 62.102 63.100 -0.068 0.000 0.768 261 P CB 0.170 31.789 31.700 -0.136 0.000 0.838 262 P HA -0.214 nan 4.420 nan 0.000 0.220 262 P C 1.117 178.433 177.300 0.026 0.000 1.144 262 P CA 1.622 64.689 63.100 -0.054 0.000 0.800 262 P CB -0.266 31.347 31.700 -0.146 0.000 0.772 263 A N -0.799 122.031 122.820 0.017 0.000 2.070 263 A HA -0.070 4.252 4.320 0.002 0.000 0.220 263 A C 1.066 178.643 177.584 -0.011 0.000 1.159 263 A CA 0.691 52.722 52.037 -0.009 0.000 0.656 263 A CB -1.267 17.715 19.000 -0.030 0.000 0.800 263 A HN 0.043 nan 8.150 nan 0.000 0.453 264 V N 1.404 121.344 119.914 0.043 0.000 2.493 264 V HA -0.016 4.105 4.120 0.002 0.000 0.292 264 V C 1.647 177.753 176.094 0.019 0.000 1.016 264 V CA 0.892 63.194 62.300 0.003 0.000 1.097 264 V CB 0.424 32.212 31.823 -0.059 0.000 0.947 264 V HN 0.551 nan 8.190 nan 0.000 0.479 265 T N 3.730 118.213 114.554 -0.118 0.000 2.788 265 T HA 0.073 4.424 4.350 0.002 0.000 0.268 265 T C 0.775 175.363 174.700 -0.186 0.000 1.044 265 T CA 1.468 63.424 62.100 -0.240 0.000 1.139 265 T CB -0.021 68.570 68.868 -0.461 0.000 0.867 265 T HN 0.967 nan 8.240 nan 0.000 0.454 266 G N -0.575 108.123 108.800 -0.169 0.000 2.673 266 G HA2 0.513 4.474 3.960 0.002 0.000 0.292 266 G HA3 0.513 4.474 3.960 0.002 0.000 0.292 266 G C -2.049 172.693 174.900 -0.263 0.000 1.450 266 G CA -0.629 44.366 45.100 -0.175 0.000 0.837 266 G HN 0.067 nan 8.290 nan 0.000 0.505 267 V N 1.230 120.948 119.914 -0.327 0.000 2.378 267 V HA 0.626 4.747 4.120 0.002 0.000 0.288 267 V C 0.107 175.881 176.094 -0.533 0.000 1.016 267 V CA -0.466 61.525 62.300 -0.516 0.000 0.840 267 V CB 1.551 32.925 31.823 -0.748 0.000 0.994 267 V HN 1.070 nan 8.190 nan 0.000 0.431 268 T N 1.935 116.222 114.554 -0.446 0.000 2.947 268 T HA 0.589 4.940 4.350 0.002 0.000 0.337 268 T C -0.472 174.104 174.700 -0.206 0.000 1.139 268 T CA -0.403 61.506 62.100 -0.319 0.000 0.992 268 T CB -0.180 68.537 68.868 -0.252 0.000 1.043 268 T HN 0.125 nan 8.240 nan 0.000 0.498 269 F N 3.384 123.345 119.950 0.017 0.000 2.572 269 F HA 0.358 4.886 4.527 0.002 0.000 0.370 269 F C 0.827 176.795 175.800 0.279 0.000 1.103 269 F CA -1.229 56.850 58.000 0.132 0.000 1.286 269 F CB 0.239 39.353 39.000 0.190 0.000 1.105 269 F HN 0.563 nan 8.300 nan 0.000 0.583 270 L N 0.442 121.923 121.223 0.429 0.000 2.399 270 L HA 0.507 4.849 4.340 0.002 0.000 0.266 270 L C 0.898 177.930 176.870 0.271 0.000 1.114 270 L CA -0.229 54.814 54.840 0.338 0.000 0.804 270 L CB 0.884 43.055 42.059 0.187 0.000 1.146 270 L HN 0.600 nan 8.230 nan 0.000 0.451 271 S N -0.134 115.599 115.700 0.055 0.000 2.470 271 S HA 0.142 4.613 4.470 0.002 0.000 0.225 271 S C 1.449 175.984 174.600 -0.107 0.000 1.006 271 S CA 0.139 58.187 58.200 -0.254 0.000 0.934 271 S CB -0.924 61.922 63.200 -0.590 0.000 0.778 271 S HN 1.600 nan 8.310 nan 0.000 0.517 272 G N 1.392 110.172 108.800 -0.032 0.000 2.422 272 G HA2 0.068 4.029 3.960 0.002 0.000 0.301 272 G HA3 0.068 4.029 3.960 0.002 0.000 0.301 272 G C 1.044 175.907 174.900 -0.061 0.000 0.981 272 G CA 0.505 45.590 45.100 -0.025 0.000 0.994 272 G HN 1.799 nan 8.290 nan 0.000 0.514 273 G N -2.081 106.669 108.800 -0.082 0.000 2.213 273 G HA2 -0.238 3.724 3.960 0.002 0.000 0.236 273 G HA3 -0.238 3.724 3.960 0.002 0.000 0.236 273 G C 0.451 175.300 174.900 -0.084 0.000 0.991 273 G CA 0.709 45.749 45.100 -0.100 0.000 0.629 273 G HN 1.087 nan 8.290 nan 0.000 0.517 274 Q N 1.279 121.028 119.800 -0.086 0.000 2.421 274 Q HA 0.488 4.829 4.340 0.002 0.000 0.255 274 Q C 1.112 177.062 176.000 -0.083 0.000 1.013 274 Q CA 0.397 56.160 55.803 -0.067 0.000 0.895 274 Q CB 0.879 29.562 28.738 -0.092 0.000 1.271 274 Q HN 0.706 nan 8.270 nan 0.000 0.460 275 S N 0.652 116.327 115.700 -0.042 0.000 2.600 275 S HA 0.018 4.489 4.470 0.002 0.000 0.265 275 S C 0.729 175.285 174.600 -0.074 0.000 1.325 275 S CA -0.507 57.670 58.200 -0.038 0.000 1.002 275 S CB 0.818 64.017 63.200 -0.001 0.000 0.921 275 S HN 0.666 nan 8.310 nan 0.000 0.554 276 E N 0.590 120.755 120.200 -0.058 0.000 2.070 276 E HA -0.191 4.160 4.350 0.002 0.000 0.197 276 E C 1.916 178.475 176.600 -0.068 0.000 1.004 276 E CA 1.380 57.737 56.400 -0.072 0.000 0.805 276 E CB -0.125 29.557 29.700 -0.029 0.000 0.744 276 E HN 0.641 nan 8.360 nan 0.000 0.451 277 E N 0.724 120.911 120.200 -0.022 0.000 2.072 277 E HA -0.195 4.156 4.350 0.002 0.000 0.191 277 E C 1.987 178.582 176.600 -0.008 0.000 0.985 277 E CA 0.787 57.194 56.400 0.012 0.000 0.801 277 E CB -0.105 29.622 29.700 0.046 0.000 0.750 277 E HN 0.333 nan 8.360 nan 0.000 0.452 278 E N 0.422 120.616 120.200 -0.011 0.000 2.058 278 E HA -0.192 4.160 4.350 0.002 0.000 0.194 278 E C 1.950 178.521 176.600 -0.048 0.000 0.997 278 E CA 1.218 57.616 56.400 -0.002 0.000 0.801 278 E CB -0.049 29.672 29.700 0.036 0.000 0.746 278 E HN 0.162 nan 8.360 nan 0.000 0.450 279 A N 0.358 123.116 122.820 -0.104 0.000 1.933 279 A HA -0.144 4.177 4.320 0.002 0.000 0.218 279 A C 2.354 179.926 177.584 -0.020 0.000 1.175 279 A CA 1.790 53.733 52.037 -0.157 0.000 0.628 279 A CB -0.446 18.258 19.000 -0.494 0.000 0.814 279 A HN 0.292 nan 8.150 nan 0.000 0.444 280 S N -0.241 115.423 115.700 -0.060 0.000 2.371 280 S HA -0.032 4.439 4.470 0.002 0.000 0.224 280 S C 1.795 176.365 174.600 -0.049 0.000 1.029 280 S CA 1.280 59.400 58.200 -0.134 0.000 0.978 280 S CB -0.424 62.530 63.200 -0.410 0.000 0.833 280 S HN 0.549 nan 8.310 nan 0.000 0.466 281 I N 2.171 122.733 120.570 -0.014 0.000 2.252 281 I HA -0.178 3.994 4.170 0.002 0.000 0.245 281 I C 2.101 178.144 176.117 -0.124 0.000 1.102 281 I CA 0.847 62.107 61.300 -0.066 0.000 1.385 281 I CB -0.427 37.377 38.000 -0.326 0.000 1.064 281 I HN 0.229 nan 8.210 nan 0.000 0.414 282 N N 0.825 119.464 118.700 -0.102 0.000 2.142 282 N HA -0.153 4.588 4.740 0.002 0.000 0.186 282 N C 1.839 177.322 175.510 -0.044 0.000 1.023 282 N CA 1.113 54.139 53.050 -0.040 0.000 0.852 282 N CB -0.399 38.078 38.487 -0.017 0.000 0.998 282 N HN 0.200 nan 8.380 nan 0.000 0.424 283 L N 1.676 122.893 121.223 -0.011 0.000 2.083 283 L HA -0.096 4.245 4.340 0.002 0.000 0.209 283 L C 1.802 178.701 176.870 0.047 0.000 1.083 283 L CA 1.607 56.462 54.840 0.025 0.000 0.752 283 L CB -0.995 41.136 42.059 0.120 0.000 0.899 283 L HN 0.106 nan 8.230 nan 0.000 0.433 284 N N -0.351 118.380 118.700 0.051 0.000 2.084 284 N HA -0.154 4.588 4.740 0.002 0.000 0.190 284 N C 1.828 177.372 175.510 0.057 0.000 1.030 284 N CA 1.593 54.692 53.050 0.081 0.000 0.849 284 N CB -0.243 38.331 38.487 0.145 0.000 1.012 284 N HN 0.451 nan 8.380 nan 0.000 0.423 285 A N 0.372 123.212 122.820 0.034 0.000 1.933 285 A HA -0.058 4.263 4.320 0.002 0.000 0.218 285 A C 2.280 179.882 177.584 0.030 0.000 1.175 285 A CA 1.041 53.100 52.037 0.036 0.000 0.628 285 A CB -0.756 18.277 19.000 0.054 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.444 286 I N 0.026 120.605 120.570 0.016 0.000 2.226 286 I HA -0.252 3.919 4.170 0.002 0.000 0.245 286 I C 2.042 178.207 176.117 0.080 0.000 1.100 286 I CA 1.143 62.459 61.300 0.027 0.000 1.374 286 I CB -0.334 37.653 38.000 -0.022 0.000 1.057 286 I HN 0.365 nan 8.210 nan 0.000 0.413 287 N N 0.724 119.476 118.700 0.087 0.000 2.409 287 N HA -0.091 4.650 4.740 0.002 0.000 0.179 287 N C 1.383 176.931 175.510 0.063 0.000 1.032 287 N CA 0.859 53.965 53.050 0.093 0.000 0.898 287 N CB 0.110 38.655 38.487 0.097 0.000 0.971 287 N HN 0.428 nan 8.380 nan 0.000 0.441 288 K N 0.165 120.594 120.400 0.049 0.000 2.393 288 K HA 0.102 4.424 4.320 0.002 0.000 0.193 288 K C 0.453 177.067 176.600 0.022 0.000 1.026 288 K CA -0.244 56.063 56.287 0.034 0.000 1.064 288 K CB 0.373 32.892 32.500 0.032 0.000 0.833 288 K HN 0.025 nan 8.250 nan 0.000 0.521 289 C N 4.224 123.537 119.300 0.023 0.000 2.590 289 C HA 0.053 4.514 4.460 0.002 0.000 0.411 289 C C -1.332 173.656 174.990 -0.003 0.000 1.420 289 C CA -1.559 57.461 59.018 0.002 0.000 1.643 289 C CB 0.064 27.805 27.740 0.001 0.000 2.528 289 C HN 0.329 nan 8.230 nan 0.000 0.606 290 P HA 0.108 nan 4.420 nan 0.000 0.269 290 P C -0.535 176.748 177.300 -0.029 0.000 1.601 290 P CA 0.792 63.880 63.100 -0.020 0.000 0.831 290 P CB -0.369 31.319 31.700 -0.020 0.000 1.688 291 L N -0.387 120.820 121.223 -0.026 0.000 2.323 291 L HA 0.457 4.798 4.340 0.002 0.000 0.265 291 L C 0.443 177.290 176.870 -0.039 0.000 1.012 291 L CA -1.499 53.321 54.840 -0.033 0.000 0.820 291 L CB 2.458 44.500 42.059 -0.028 0.000 1.334 291 L HN -0.094 nan 8.230 nan 0.000 0.427 292 L N 2.025 123.208 121.223 -0.066 0.000 2.410 292 L HA 0.193 4.534 4.340 0.002 0.000 0.273 292 L C -0.757 176.002 176.870 -0.186 0.000 1.144 292 L CA -0.076 54.697 54.840 -0.112 0.000 0.863 292 L CB 0.314 42.298 42.059 -0.125 0.000 1.140 292 L HN 0.523 nan 8.230 nan 0.000 0.463 293 K N 6.640 126.909 120.400 -0.218 0.000 2.521 293 K HA 0.334 4.655 4.320 0.002 0.000 0.248 293 K C -1.835 174.435 176.600 -0.550 0.000 0.978 293 K CA -1.205 54.856 56.287 -0.377 0.000 0.947 293 K CB 1.199 33.712 32.500 0.021 0.000 1.165 293 K HN 0.372 nan 8.250 nan 0.000 0.445 294 P HA -0.057 nan 4.420 nan 0.000 0.247 294 P C -0.868 176.049 177.300 -0.638 0.000 1.225 294 P CA 0.314 62.924 63.100 -0.817 0.000 0.768 294 P CB 0.176 31.362 31.700 -0.856 0.000 1.020 295 W N -0.690 120.569 121.300 -0.068 0.000 2.962 295 W HA 0.667 5.328 4.660 0.002 0.000 0.341 295 W C -0.590 175.877 176.519 -0.087 0.000 1.155 295 W CA -1.711 55.576 57.345 -0.096 0.000 1.165 295 W CB 0.971 30.355 29.460 -0.127 0.000 1.435 295 W HN -0.225 nan 8.180 nan 0.000 0.546 296 A N 2.321 125.236 122.820 0.158 0.000 2.511 296 A HA 0.474 4.795 4.320 0.002 0.000 0.242 296 A C -0.571 177.050 177.584 0.062 0.000 1.069 296 A CA 0.053 52.129 52.037 0.064 0.000 0.763 296 A CB 0.186 19.165 19.000 -0.035 0.000 1.001 296 A HN 0.637 nan 8.150 nan 0.000 0.498 297 L N 3.375 124.654 121.223 0.092 0.000 2.337 297 L HA 0.414 4.755 4.340 0.002 0.000 0.269 297 L C 0.501 177.447 176.870 0.127 0.000 1.018 297 L CA -0.146 54.763 54.840 0.115 0.000 0.876 297 L CB 1.183 43.416 42.059 0.289 0.000 1.236 297 L HN 0.909 nan 8.230 nan 0.000 0.436 298 T N 1.555 116.112 114.554 0.006 0.000 2.598 298 T HA 0.674 5.026 4.350 0.002 0.000 0.254 298 T C -1.094 173.619 174.700 0.020 0.000 0.889 298 T CA -0.350 61.758 62.100 0.014 0.000 1.091 298 T CB 1.097 69.846 68.868 -0.199 0.000 1.437 298 T HN 0.202 nan 8.240 nan 0.000 0.542 299 F N 0.066 119.864 119.950 -0.255 0.000 2.538 299 F HA 0.839 5.367 4.527 0.002 0.000 0.325 299 F C -0.031 175.566 175.800 -0.338 0.000 1.066 299 F CA -1.189 56.501 58.000 -0.516 0.000 0.946 299 F CB 1.718 39.946 39.000 -1.288 0.000 1.199 299 F HN 0.349 nan 8.300 nan 0.000 0.473 300 S N 2.127 117.783 115.700 -0.074 0.000 2.293 300 S HA 0.417 4.888 4.470 0.002 0.000 0.154 300 S C -1.876 172.944 174.600 0.367 0.000 1.602 300 S CA -0.385 57.854 58.200 0.065 0.000 1.260 300 S CB -0.583 62.644 63.200 0.044 0.000 1.270 300 S HN 0.507 nan 8.310 nan 0.000 0.416 301 Y N 1.109 121.581 120.300 0.288 0.000 2.342 301 Y HA 0.635 5.186 4.550 0.002 0.000 0.334 301 Y C 1.200 177.187 175.900 0.145 0.000 1.067 301 Y CA -0.798 57.423 58.100 0.203 0.000 1.128 301 Y CB 1.435 40.005 38.460 0.183 0.000 1.200 301 Y HN 0.500 nan 8.280 nan 0.000 0.464 302 G N 2.537 111.481 108.800 0.241 0.000 2.687 302 G HA2 0.018 3.979 3.960 0.002 0.000 0.222 302 G HA3 0.018 3.979 3.960 0.002 0.000 0.222 302 G C 1.398 176.360 174.900 0.104 0.000 1.445 302 G CA -0.161 45.023 45.100 0.140 0.000 0.836 302 G HN 0.531 nan 8.290 nan 0.000 0.598 303 R N 0.712 121.243 120.500 0.051 0.000 2.091 303 R HA 0.006 4.347 4.340 0.002 0.000 0.238 303 R C 2.703 179.006 176.300 0.006 0.000 1.136 303 R CA 1.301 57.413 56.100 0.021 0.000 0.959 303 R CB -0.366 29.924 30.300 -0.017 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.437 304 A N 0.235 123.020 122.820 -0.058 0.000 2.248 304 A HA -0.019 4.302 4.320 0.002 0.000 0.210 304 A C 1.742 179.345 177.584 0.031 0.000 1.174 304 A CA 0.889 52.857 52.037 -0.114 0.000 0.750 304 A CB -0.111 18.608 19.000 -0.468 0.000 0.780 304 A HN 0.226 nan 8.150 nan 0.000 0.478 305 L N -2.373 118.928 121.223 0.130 0.000 2.749 305 L HA 0.103 4.444 4.340 0.002 0.000 0.242 305 L C 1.991 178.990 176.870 0.216 0.000 1.103 305 L CA 0.335 55.297 54.840 0.203 0.000 0.906 305 L CB 0.222 42.465 42.059 0.305 0.000 1.228 305 L HN 0.399 nan 8.230 nan 0.000 0.517 306 Q N -0.815 119.074 119.800 0.148 0.000 2.316 306 Q HA 0.224 4.565 4.340 0.002 0.000 0.235 306 Q C 2.150 178.237 176.000 0.146 0.000 0.863 306 Q CA 0.529 56.427 55.803 0.158 0.000 0.939 306 Q CB 0.622 29.463 28.738 0.171 0.000 1.108 306 Q HN 0.371 nan 8.270 nan 0.000 0.522 307 A N 1.360 124.237 122.820 0.095 0.000 1.870 307 A HA -0.287 4.034 4.320 0.002 0.000 0.219 307 A C 2.224 179.858 177.584 0.083 0.000 1.224 307 A CA 2.381 54.459 52.037 0.068 0.000 0.650 307 A CB -0.865 18.156 19.000 0.036 0.000 0.836 307 A HN 0.268 nan 8.150 nan 0.000 0.454 308 S N -0.561 115.192 115.700 0.087 0.000 2.383 308 S HA 0.059 4.530 4.470 0.002 0.000 0.227 308 S C 2.277 176.955 174.600 0.131 0.000 1.026 308 S CA 1.089 59.345 58.200 0.092 0.000 0.981 308 S CB -0.486 62.761 63.200 0.078 0.000 0.818 308 S HN 0.836 nan 8.310 nan 0.000 0.472 309 A N 1.558 124.478 122.820 0.167 0.000 1.877 309 A HA -0.032 4.289 4.320 0.002 0.000 0.216 309 A C 2.120 179.871 177.584 0.278 0.000 1.186 309 A CA 1.160 53.325 52.037 0.214 0.000 0.620 309 A CB -0.808 18.322 19.000 0.217 0.000 0.822 309 A HN 0.438 nan 8.150 nan 0.000 0.443 310 L N -0.666 120.709 121.223 0.254 0.000 2.012 310 L HA -0.249 4.093 4.340 0.002 0.000 0.210 310 L C 2.681 179.668 176.870 0.195 0.000 1.073 310 L CA 1.978 56.947 54.840 0.215 0.000 0.748 310 L CB -0.331 41.761 42.059 0.055 0.000 0.891 310 L HN 0.402 nan 8.230 nan 0.000 0.431 311 K N -0.600 119.874 120.400 0.122 0.000 2.057 311 K HA -0.137 4.184 4.320 0.002 0.000 0.206 311 K C 2.089 178.748 176.600 0.098 0.000 1.050 311 K CA 1.289 57.620 56.287 0.075 0.000 0.935 311 K CB -0.225 32.306 32.500 0.052 0.000 0.715 311 K HN 0.314 nan 8.250 nan 0.000 0.439 312 A N 0.709 123.617 122.820 0.147 0.000 1.969 312 A HA -0.171 4.150 4.320 0.002 0.000 0.218 312 A C 1.843 179.563 177.584 0.227 0.000 1.169 312 A CA 1.036 53.166 52.037 0.155 0.000 0.635 312 A CB -0.622 18.471 19.000 0.154 0.000 0.810 312 A HN 0.564 nan 8.150 nan 0.000 0.445 313 W N 0.164 121.510 121.300 0.076 0.000 2.413 313 W HA 0.163 4.824 4.660 0.002 0.000 0.315 313 W C 1.657 178.214 176.519 0.064 0.000 1.186 313 W CA 1.888 59.294 57.345 0.102 0.000 1.326 313 W CB -0.724 28.822 29.460 0.143 0.000 1.153 313 W HN 0.700 nan 8.180 nan 0.000 0.489 314 G N -0.223 108.485 108.800 -0.153 0.000 2.180 314 G HA2 -0.125 3.836 3.960 0.002 0.000 0.263 314 G HA3 -0.125 3.836 3.960 0.002 0.000 0.263 314 G C 1.316 175.770 174.900 -0.744 0.000 0.989 314 G CA 1.291 46.174 45.100 -0.361 0.000 0.692 314 G HN 1.622 nan 8.290 nan 0.000 0.526 315 G N -1.560 106.210 108.800 -1.717 0.000 2.157 315 G HA2 -0.243 3.719 3.960 0.002 0.000 0.248 315 G HA3 -0.243 3.719 3.960 0.002 0.000 0.248 315 G C 0.187 174.597 174.900 -0.816 0.000 0.979 315 G CA 1.049 45.130 45.100 -1.698 0.000 0.650 315 G HN 1.070 nan 8.290 nan 0.000 0.529 316 K N 0.007 120.071 120.400 -0.561 0.000 2.213 316 K HA 0.508 4.829 4.320 0.002 0.000 0.270 316 K C 0.905 177.620 176.600 0.191 0.000 1.002 316 K CA -0.804 55.411 56.287 -0.119 0.000 0.868 316 K CB 1.506 33.962 32.500 -0.075 0.000 1.093 316 K HN -0.008 nan 8.250 nan 0.000 0.454 317 K N 1.592 122.068 120.400 0.126 0.000 2.147 317 K HA -0.165 4.156 4.320 0.002 0.000 0.205 317 K C 1.417 178.181 176.600 0.272 0.000 1.049 317 K CA 1.269 57.686 56.287 0.216 0.000 0.936 317 K CB 0.151 32.634 32.500 -0.027 0.000 0.722 317 K HN 0.563 nan 8.250 nan 0.000 0.446 318 E N 0.200 120.498 120.200 0.164 0.000 2.516 318 E HA -0.119 4.232 4.350 0.002 0.000 0.199 318 E C 0.183 176.882 176.600 0.165 0.000 1.069 318 E CA 0.703 57.186 56.400 0.140 0.000 0.876 318 E CB -0.139 29.610 29.700 0.082 0.000 0.843 318 E HN 0.247 nan 8.360 nan 0.000 0.530 319 N N 0.653 119.496 118.700 0.237 0.000 2.214 319 N HA 0.056 4.797 4.740 0.002 0.000 0.214 319 N C 1.369 177.056 175.510 0.294 0.000 1.132 319 N CA -0.137 53.058 53.050 0.243 0.000 0.856 319 N CB 0.326 38.959 38.487 0.244 0.000 1.020 319 N HN 0.109 nan 8.380 nan 0.000 0.509 320 L N 1.742 123.147 121.223 0.303 0.000 1.978 320 L HA -0.189 4.152 4.340 0.002 0.000 0.218 320 L C 2.213 179.152 176.870 0.115 0.000 1.075 320 L CA 1.990 56.956 54.840 0.210 0.000 0.767 320 L CB -0.396 41.781 42.059 0.196 0.000 0.890 320 L HN 0.037 nan 8.230 nan 0.000 0.434 321 K N -0.896 119.569 120.400 0.108 0.000 2.057 321 K HA -0.173 4.149 4.320 0.002 0.000 0.207 321 K C 1.982 178.633 176.600 0.085 0.000 1.049 321 K CA 1.402 57.735 56.287 0.078 0.000 0.931 321 K CB -0.315 32.227 32.500 0.070 0.000 0.714 321 K HN 0.488 nan 8.250 nan 0.000 0.440 322 A N 1.069 123.951 122.820 0.105 0.000 1.902 322 A HA -0.121 4.200 4.320 0.002 0.000 0.217 322 A C 2.332 179.988 177.584 0.120 0.000 1.181 322 A CA 1.949 54.048 52.037 0.103 0.000 0.623 322 A CB -0.825 18.240 19.000 0.109 0.000 0.818 322 A HN 0.507 nan 8.150 nan 0.000 0.443 323 A N -0.665 122.248 122.820 0.154 0.000 1.877 323 A HA -0.210 4.111 4.320 0.002 0.000 0.216 323 A C 2.120 179.781 177.584 0.130 0.000 1.186 323 A CA 1.633 53.773 52.037 0.172 0.000 0.620 323 A CB -0.634 18.504 19.000 0.230 0.000 0.822 323 A HN 0.650 nan 8.150 nan 0.000 0.443 324 Q N -1.073 118.780 119.800 0.088 0.000 2.124 324 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 324 Q C 2.036 178.107 176.000 0.118 0.000 0.977 324 Q CA 1.494 57.358 55.803 0.101 0.000 0.850 324 Q CB -0.163 28.605 28.738 0.049 0.000 0.901 324 Q HN 0.681 nan 8.270 nan 0.000 0.429 325 E N 0.958 121.208 120.200 0.082 0.000 2.085 325 E HA -0.196 4.155 4.350 0.002 0.000 0.194 325 E C 1.749 178.381 176.600 0.053 0.000 0.994 325 E CA 1.144 57.577 56.400 0.054 0.000 0.801 325 E CB 0.103 29.834 29.700 0.051 0.000 0.743 325 E HN 0.234 nan 8.360 nan 0.000 0.453 326 E N -0.643 119.610 120.200 0.088 0.000 2.106 326 E HA -0.182 4.170 4.350 0.002 0.000 0.192 326 E C 1.976 178.636 176.600 0.101 0.000 0.984 326 E CA 0.918 57.371 56.400 0.087 0.000 0.806 326 E CB -0.602 29.165 29.700 0.110 0.000 0.750 326 E HN 0.423 nan 8.360 nan 0.000 0.458 327 Y N 1.826 122.131 120.300 0.010 0.000 2.145 327 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 327 Y C 2.222 178.110 175.900 -0.019 0.000 1.145 327 Y CA 1.005 59.100 58.100 -0.009 0.000 1.148 327 Y CB -0.550 37.889 38.460 -0.035 0.000 0.981 327 Y HN -0.202 nan 8.280 nan 0.000 0.507 328 V N 1.176 120.930 119.914 -0.267 0.000 2.332 328 V HA -0.354 3.767 4.120 0.002 0.000 0.248 328 V C 2.359 178.311 176.094 -0.236 0.000 1.055 328 V CA 2.441 64.537 62.300 -0.339 0.000 1.038 328 V CB -0.695 31.043 31.823 -0.143 0.000 0.651 328 V HN 0.355 nan 8.190 nan 0.000 0.450 329 K N -0.352 119.976 120.400 -0.121 0.000 2.063 329 K HA -0.185 4.136 4.320 0.002 0.000 0.208 329 K C 2.357 178.887 176.600 -0.116 0.000 1.048 329 K CA 1.295 57.535 56.287 -0.078 0.000 0.928 329 K CB -0.226 32.262 32.500 -0.020 0.000 0.713 329 K HN 0.281 nan 8.250 nan 0.000 0.442 330 R N 0.175 120.594 120.500 -0.136 0.000 2.153 330 R HA 0.056 4.397 4.340 0.002 0.000 0.218 330 R C 2.121 178.257 176.300 -0.274 0.000 1.072 330 R CA 1.083 57.084 56.100 -0.163 0.000 0.990 330 R CB -0.818 29.443 30.300 -0.065 0.000 0.889 330 R HN 0.220 nan 8.270 nan 0.000 0.452 331 A N 1.083 123.699 122.820 -0.339 0.000 1.898 331 A HA -0.043 4.278 4.320 0.002 0.000 0.216 331 A C 2.292 179.721 177.584 -0.258 0.000 1.181 331 A CA 0.931 52.761 52.037 -0.345 0.000 0.620 331 A CB -0.473 18.237 19.000 -0.483 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 L N -0.842 120.255 121.223 -0.210 0.000 2.056 332 L HA -0.158 4.183 4.340 0.002 0.000 0.207 332 L C 3.089 179.872 176.870 -0.145 0.000 1.078 332 L CA 0.977 55.740 54.840 -0.129 0.000 0.749 332 L CB -0.537 41.475 42.059 -0.079 0.000 0.901 332 L HN 0.436 nan 8.230 nan 0.000 0.433 333 A N 0.204 122.888 122.820 -0.228 0.000 1.902 333 A HA -0.187 4.134 4.320 0.002 0.000 0.217 333 A C 2.036 179.236 177.584 -0.639 0.000 1.181 333 A CA 1.733 53.497 52.037 -0.455 0.000 0.623 333 A CB -0.481 18.187 19.000 -0.553 0.000 0.818 333 A HN 0.438 nan 8.150 nan 0.000 0.443 334 N N -0.362 117.995 118.700 -0.571 0.000 2.354 334 N HA -0.077 4.664 4.740 0.002 0.000 0.179 334 N C 1.913 177.203 175.510 -0.366 0.000 1.021 334 N CA 1.202 53.847 53.050 -0.676 0.000 0.887 334 N CB -0.156 37.543 38.487 -1.312 0.000 0.974 334 N HN 0.481 nan 8.380 nan 0.000 0.437 335 S N 0.930 116.519 115.700 -0.185 0.000 2.383 335 S HA 0.069 4.540 4.470 0.002 0.000 0.227 335 S C 1.981 176.603 174.600 0.036 0.000 1.026 335 S CA 0.499 58.733 58.200 0.057 0.000 0.981 335 S CB -0.048 63.175 63.200 0.038 0.000 0.818 335 S HN 0.196 nan 8.310 nan 0.000 0.472 336 L N 0.870 122.089 121.223 -0.005 0.000 2.109 336 L HA 0.028 4.369 4.340 0.002 0.000 0.207 336 L C 2.940 179.857 176.870 0.079 0.000 1.086 336 L CA 1.053 55.931 54.840 0.064 0.000 0.760 336 L CB -0.649 41.502 42.059 0.153 0.000 0.910 336 L HN 0.406 nan 8.230 nan 0.000 0.437 337 A N 0.060 122.879 122.820 -0.002 0.000 1.902 337 A HA -0.252 4.070 4.320 0.002 0.000 0.217 337 A C 2.327 179.955 177.584 0.072 0.000 1.181 337 A CA 1.620 53.670 52.037 0.023 0.000 0.623 337 A CB -1.134 17.787 19.000 -0.132 0.000 0.818 337 A HN 0.703 nan 8.150 nan 0.000 0.443 338 C N -1.518 117.841 119.300 0.098 0.000 2.511 338 C HA 0.211 4.672 4.460 0.002 0.000 0.277 338 C C 1.651 176.701 174.990 0.100 0.000 1.451 338 C CA 0.521 59.622 59.018 0.139 0.000 1.735 338 C CB -1.650 26.207 27.740 0.195 0.000 1.704 338 C HN 0.620 nan 8.230 nan 0.000 0.571 339 Q N 0.153 120.003 119.800 0.084 0.000 2.164 339 Q HA 0.272 4.613 4.340 0.002 0.000 0.226 339 Q C 1.432 177.471 176.000 0.065 0.000 0.813 339 Q CA 0.453 56.296 55.803 0.067 0.000 0.978 339 Q CB 0.827 29.599 28.738 0.056 0.000 1.149 339 Q HN 0.731 nan 8.270 nan 0.000 0.489 340 G N 2.366 111.213 108.800 0.078 0.000 2.198 340 G HA2 -0.302 3.659 3.960 0.002 0.000 0.257 340 G HA3 -0.302 3.659 3.960 0.002 0.000 0.257 340 G C 0.337 175.278 174.900 0.069 0.000 1.042 340 G CA 0.585 45.729 45.100 0.073 0.000 0.791 340 G HN 0.283 nan 8.290 nan 0.000 0.502 341 K N -1.002 119.450 120.400 0.087 0.000 2.478 341 K HA 0.250 4.571 4.320 0.002 0.000 0.205 341 K C 0.054 176.718 176.600 0.107 0.000 1.033 341 K CA -0.599 55.731 56.287 0.073 0.000 1.091 341 K CB 0.917 33.452 32.500 0.059 0.000 0.844 341 K HN 0.366 nan 8.250 nan 0.000 0.507 342 Y N 2.380 122.673 120.300 -0.012 0.000 2.308 342 Y HA 0.199 4.750 4.550 0.002 0.000 0.329 342 Y C -0.203 175.681 175.900 -0.027 0.000 1.111 342 Y CA -0.526 57.560 58.100 -0.024 0.000 1.179 342 Y CB 1.114 39.554 38.460 -0.034 0.000 1.201 342 Y HN 0.008 nan 8.280 nan 0.000 0.483 343 T N 4.565 118.647 114.554 -0.787 0.000 2.890 343 T HA 0.349 4.700 4.350 0.002 0.000 0.295 343 T C -2.257 171.915 174.700 -0.881 0.000 0.993 343 T CA -2.003 59.719 62.100 -0.629 0.000 0.979 343 T CB 1.718 70.411 68.868 -0.291 0.000 0.967 343 T HN 0.410 nan 8.240 nan 0.000 0.441 344 P HA -0.080 nan 4.420 nan 0.000 0.218 344 P C 0.992 178.160 177.300 -0.219 0.000 1.146 344 P CA 0.779 63.647 63.100 -0.387 0.000 0.813 344 P CB 0.126 31.727 31.700 -0.165 0.000 0.778 360 N N 0.916 119.604 118.700 -0.021 0.000 2.520 360 N HA -0.049 4.692 4.740 0.002 0.000 0.185 360 N C 1.156 176.723 175.510 0.094 0.000 1.068 360 N CA 1.328 54.386 53.050 0.013 0.000 0.911 360 N CB -0.632 37.749 38.487 -0.177 0.000 0.961 360 N HN 0.464 nan 8.380 nan 0.000 0.446 361 H N -0.350 118.828 119.070 0.180 0.000 2.559 361 H HA 0.242 4.800 4.556 0.002 0.000 0.273 361 H C 1.356 176.759 175.328 0.125 0.000 1.000 361 H CA 0.877 57.005 56.048 0.133 0.000 1.195 361 H CB 0.009 29.822 29.762 0.084 0.000 1.368 361 H HN 0.518 nan 8.280 nan 0.000 0.592 362 A N -0.118 122.839 122.820 0.228 0.000 2.251 362 A HA 0.123 4.444 4.320 0.002 0.000 0.209 362 A C 0.122 177.620 177.584 -0.144 0.000 1.187 362 A CA 0.016 52.071 52.037 0.030 0.000 0.823 362 A CB -0.134 18.836 19.000 -0.050 0.000 0.846 362 A HN 0.162 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.346 120.300 0.077 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 363 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758