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 1zal_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA 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 KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 0.000 177.119 177.300 -0.302 0.000 1.155 1 P CA 0.000 63.017 63.100 -0.138 0.000 0.800 1 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 2 H N 0.720 119.764 119.070 -0.043 0.000 2.524 2 H HA 0.521 5.077 4.556 -0.000 0.000 0.353 2 H C -0.474 174.714 175.328 -0.233 0.000 1.136 2 H CA -0.348 55.618 56.048 -0.137 0.000 1.193 2 H CB 2.639 32.311 29.762 -0.149 0.000 1.558 2 H HN -0.040 nan 8.280 nan 0.000 0.515 3 S N 2.004 117.597 115.700 -0.178 0.000 2.525 3 S HA 0.185 4.655 4.470 -0.001 0.000 0.278 3 S C -0.466 173.871 174.600 -0.438 0.000 1.234 3 S CA -0.478 57.582 58.200 -0.234 0.000 1.058 3 S CB 0.204 63.321 63.200 -0.138 0.000 0.983 3 S HN 0.587 nan 8.310 nan 0.000 0.495 4 H N 3.720 122.726 119.070 -0.107 0.000 2.488 4 H HA 0.282 4.838 4.556 -0.000 0.000 0.237 4 H C -2.431 172.829 175.328 -0.114 0.000 1.395 4 H CA -1.453 54.540 56.048 -0.092 0.000 1.491 4 H CB 0.113 29.821 29.762 -0.089 0.000 1.567 4 H HN 0.529 nan 8.280 nan 0.000 0.508 5 P HA -0.120 nan 4.420 nan 0.000 0.255 5 P C 0.839 178.124 177.300 -0.024 0.000 1.132 5 P CA 0.371 63.447 63.100 -0.039 0.000 0.766 5 P CB 0.638 32.316 31.700 -0.037 0.000 0.715 6 A N 4.142 126.946 122.820 -0.027 0.000 1.970 6 A HA 0.089 4.408 4.320 -0.001 0.000 0.216 6 A C 0.717 178.289 177.584 -0.019 0.000 1.170 6 A CA 0.986 53.023 52.037 -0.001 0.000 0.645 6 A CB -0.112 18.916 19.000 0.046 0.000 0.816 6 A HN 0.507 nan 8.150 nan 0.000 0.447 7 L N -0.226 120.964 121.223 -0.054 0.000 2.388 7 L HA 0.410 4.750 4.340 -0.001 0.000 0.264 7 L C 0.191 176.998 176.870 -0.105 0.000 0.998 7 L CA -0.846 53.940 54.840 -0.090 0.000 0.817 7 L CB 2.296 44.260 42.059 -0.158 0.000 1.338 7 L HN 0.216 nan 8.230 nan 0.000 0.414 8 T N -2.262 112.239 114.554 -0.088 0.000 2.847 8 T HA 0.316 4.666 4.350 -0.001 0.000 0.279 8 T C -2.072 172.563 174.700 -0.108 0.000 0.984 8 T CA -1.687 60.366 62.100 -0.078 0.000 0.988 8 T CB 1.447 70.284 68.868 -0.051 0.000 1.040 8 T HN 0.306 nan 8.240 nan 0.000 0.528 9 P HA -0.067 nan 4.420 nan 0.000 0.216 9 P C 1.213 178.467 177.300 -0.075 0.000 1.150 9 P CA 0.991 64.038 63.100 -0.089 0.000 0.837 9 P CB 0.061 31.728 31.700 -0.054 0.000 0.786 10 E N -0.531 119.636 120.200 -0.054 0.000 2.072 10 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 10 E C 2.131 178.709 176.600 -0.037 0.000 0.985 10 E CA 1.213 57.592 56.400 -0.034 0.000 0.801 10 E CB -0.875 28.811 29.700 -0.023 0.000 0.750 10 E HN 0.379 nan 8.360 nan 0.000 0.452 11 Q N 0.362 120.129 119.800 -0.055 0.000 2.124 11 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 11 Q C 2.013 177.970 176.000 -0.072 0.000 0.977 11 Q CA 1.213 56.986 55.803 -0.050 0.000 0.850 11 Q CB -0.091 28.612 28.738 -0.058 0.000 0.901 11 Q HN 0.183 nan 8.270 nan 0.000 0.429 12 K N 0.605 120.896 120.400 -0.181 0.000 2.025 12 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 12 K C 2.066 178.677 176.600 0.018 0.000 1.049 12 K CA 1.179 57.276 56.287 -0.317 0.000 0.933 12 K CB -0.062 32.050 32.500 -0.646 0.000 0.714 12 K HN -0.101 nan 8.250 nan 0.000 0.438 13 K N 1.948 122.350 120.400 0.004 0.000 2.044 13 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 13 K C 1.923 178.567 176.600 0.074 0.000 1.049 13 K CA 1.980 58.297 56.287 0.051 0.000 0.927 13 K CB -0.257 32.252 32.500 0.015 0.000 0.713 13 K HN 0.214 nan 8.250 nan 0.000 0.443 14 E N -0.065 120.167 120.200 0.053 0.000 2.058 14 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 14 E C 2.044 178.701 176.600 0.096 0.000 0.997 14 E CA 1.557 57.994 56.400 0.061 0.000 0.801 14 E CB -0.187 29.539 29.700 0.043 0.000 0.746 14 E HN 0.358 nan 8.360 nan 0.000 0.450 15 L N 0.433 121.733 121.223 0.128 0.000 2.017 15 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 15 L C 2.870 179.847 176.870 0.178 0.000 1.073 15 L CA 1.313 56.250 54.840 0.162 0.000 0.745 15 L CB -0.605 41.592 42.059 0.230 0.000 0.894 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 S N -0.258 115.600 115.700 0.262 0.000 2.359 16 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 16 S C 1.661 176.425 174.600 0.273 0.000 1.035 16 S CA 1.764 60.120 58.200 0.260 0.000 1.018 16 S CB -0.245 63.135 63.200 0.299 0.000 0.876 16 S HN 0.390 nan 8.310 nan 0.000 0.448 17 D N 1.253 121.750 120.400 0.162 0.000 2.104 17 D HA -0.077 4.562 4.640 -0.001 0.000 0.194 17 D C 2.029 178.391 176.300 0.103 0.000 0.994 17 D CA 1.055 55.120 54.000 0.107 0.000 0.830 17 D CB -0.369 40.464 40.800 0.056 0.000 0.959 17 D HN 0.353 nan 8.370 nan 0.000 0.452 18 I N 1.266 121.886 120.570 0.083 0.000 2.127 18 I HA -0.233 3.937 4.170 -0.001 0.000 0.241 18 I C 2.524 178.639 176.117 -0.003 0.000 1.075 18 I CA 0.909 62.238 61.300 0.049 0.000 1.334 18 I CB -1.416 36.624 38.000 0.067 0.000 1.040 18 I HN -0.099 nan 8.210 nan 0.000 0.405 19 A N 0.281 123.096 122.820 -0.008 0.000 1.892 19 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 19 A C 2.185 179.671 177.584 -0.163 0.000 1.188 19 A CA 2.176 54.140 52.037 -0.121 0.000 0.631 19 A CB -1.234 17.681 19.000 -0.141 0.000 0.822 19 A HN 0.511 nan 8.150 nan 0.000 0.447 20 H N -0.861 118.167 119.070 -0.070 0.000 2.389 20 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 20 H C 2.335 177.616 175.328 -0.077 0.000 1.081 20 H CA 1.712 57.720 56.048 -0.066 0.000 1.345 20 H CB -0.057 29.682 29.762 -0.038 0.000 1.393 20 H HN 0.471 nan 8.280 nan 0.000 0.520 21 R N 0.011 120.537 120.500 0.043 0.000 2.096 21 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 21 R C 2.106 178.358 176.300 -0.081 0.000 1.127 21 R CA 1.385 57.479 56.100 -0.010 0.000 0.968 21 R CB -0.204 30.093 30.300 -0.005 0.000 0.861 21 R HN 0.334 nan 8.270 nan 0.000 0.440 22 I N 0.574 121.052 120.570 -0.152 0.000 2.226 22 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 22 I C 1.657 177.623 176.117 -0.252 0.000 1.100 22 I CA 1.134 62.279 61.300 -0.260 0.000 1.374 22 I CB -0.036 37.693 38.000 -0.451 0.000 1.057 22 I HN 0.063 nan 8.210 nan 0.000 0.413 23 V N -1.326 118.457 119.914 -0.218 0.000 3.039 23 V HA 0.554 4.673 4.120 -0.001 0.000 0.369 23 V C 0.759 176.783 176.094 -0.116 0.000 1.344 23 V CA -0.817 61.363 62.300 -0.201 0.000 1.270 23 V CB -0.992 30.703 31.823 -0.215 0.000 1.284 23 V HN 0.156 nan 8.190 nan 0.000 0.518 24 A N 1.546 124.317 122.820 -0.082 0.000 2.507 24 A HA 0.508 4.828 4.320 -0.001 0.000 0.235 24 A C -1.943 175.623 177.584 -0.032 0.000 1.070 24 A CA -0.853 51.166 52.037 -0.030 0.000 0.768 24 A CB -0.635 18.354 19.000 -0.020 0.000 1.011 24 A HN 0.520 nan 8.150 nan 0.000 0.502 25 P HA 0.092 nan 4.420 nan 0.000 0.259 25 P C 1.047 178.350 177.300 0.005 0.000 1.155 25 P CA 2.302 65.405 63.100 0.004 0.000 0.759 25 P CB 0.199 31.906 31.700 0.012 0.000 0.753 26 G N 2.006 110.817 108.800 0.019 0.000 2.184 26 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 26 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 26 G C 0.044 174.967 174.900 0.039 0.000 0.975 26 G CA -0.016 45.108 45.100 0.040 0.000 0.642 26 G HN 0.543 nan 8.290 nan 0.000 0.536 27 K N 0.055 120.436 120.400 -0.032 0.000 2.156 27 K HA 0.682 5.001 4.320 -0.001 0.000 0.250 27 K C 0.476 176.860 176.600 -0.359 0.000 0.955 27 K CA -0.185 56.034 56.287 -0.113 0.000 0.855 27 K CB 2.078 34.508 32.500 -0.117 0.000 1.101 27 K HN 0.361 nan 8.250 nan 0.000 0.434 28 G N 0.926 109.322 108.800 -0.673 0.000 2.921 28 G HA2 0.561 4.520 3.960 -0.001 0.000 0.291 28 G HA3 0.561 4.520 3.960 -0.001 0.000 0.291 28 G C -1.385 172.961 174.900 -0.924 0.000 1.370 28 G CA -0.560 43.623 45.100 -1.528 0.000 0.847 28 G HN 0.312 nan 8.290 nan 0.000 0.532 29 I N 0.668 120.731 120.570 -0.844 0.000 2.474 29 I HA 0.381 4.551 4.170 -0.001 0.000 0.294 29 I C -0.805 175.330 176.117 0.030 0.000 1.005 29 I CA -0.832 60.314 61.300 -0.256 0.000 1.113 29 I CB 1.483 39.385 38.000 -0.163 0.000 1.289 29 I HN 0.365 nan 8.210 nan 0.000 0.436 30 L N 6.495 127.787 121.223 0.117 0.000 2.255 30 L HA 0.608 4.947 4.340 -0.001 0.000 0.289 30 L C 0.249 177.187 176.870 0.113 0.000 1.046 30 L CA -0.176 54.769 54.840 0.175 0.000 0.816 30 L CB 0.796 42.941 42.059 0.143 0.000 1.197 30 L HN 0.669 nan 8.230 nan 0.000 0.427 31 A N 4.958 127.860 122.820 0.137 0.000 2.506 31 A HA 0.668 4.988 4.320 -0.001 0.000 0.320 31 A C 0.668 178.281 177.584 0.048 0.000 1.424 31 A CA 0.160 52.258 52.037 0.102 0.000 1.044 31 A CB -0.125 18.957 19.000 0.137 0.000 1.140 31 A HN 1.072 nan 8.150 nan 0.000 0.538 32 A N 2.718 125.534 122.820 -0.006 0.000 2.637 32 A HA 0.321 4.640 4.320 -0.001 0.000 0.293 32 A C 0.605 178.177 177.584 -0.019 0.000 1.216 32 A CA 0.221 52.225 52.037 -0.055 0.000 0.956 32 A CB -0.067 18.830 19.000 -0.172 0.000 1.174 32 A HN 0.725 nan 8.150 nan 0.000 0.525 33 D N -0.139 120.273 120.400 0.020 0.000 2.434 33 D HA 0.060 4.700 4.640 -0.001 0.000 0.232 33 D C -0.487 175.846 176.300 0.054 0.000 1.166 33 D CA -0.130 53.914 54.000 0.074 0.000 0.830 33 D CB -0.115 40.724 40.800 0.065 0.000 0.960 33 D HN 0.307 nan 8.370 nan 0.000 0.497 34 E N 1.081 121.270 120.200 -0.018 0.000 2.465 34 E HA 0.095 4.444 4.350 -0.001 0.000 0.260 34 E C 0.651 177.030 176.600 -0.368 0.000 0.980 34 E CA -0.055 56.278 56.400 -0.112 0.000 0.927 34 E CB 0.674 30.337 29.700 -0.062 0.000 0.934 34 E HN 0.304 nan 8.360 nan 0.000 0.459 35 S N 1.761 117.157 115.700 -0.508 0.000 2.617 35 S HA 0.059 4.528 4.470 -0.001 0.000 0.259 35 S C 1.095 175.282 174.600 -0.687 0.000 1.301 35 S CA -0.291 57.275 58.200 -1.056 0.000 0.984 35 S CB 0.924 63.804 63.200 -0.534 0.000 0.954 35 S HN 0.515 nan 8.310 nan 0.000 0.572 36 T N 1.309 115.481 114.554 -0.637 0.000 2.684 36 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 36 T C 2.021 176.629 174.700 -0.154 0.000 1.036 36 T CA 1.741 63.690 62.100 -0.252 0.000 1.148 36 T CB -1.234 67.579 68.868 -0.092 0.000 0.863 36 T HN 0.869 nan 8.240 nan 0.000 0.436 37 G N 0.163 108.878 108.800 -0.141 0.000 2.443 37 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 37 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 37 G C 1.810 176.656 174.900 -0.089 0.000 1.131 37 G CA 1.060 46.107 45.100 -0.088 0.000 0.775 37 G HN 0.525 nan 8.290 nan 0.000 0.547 38 S N -0.134 115.491 115.700 -0.125 0.000 2.395 38 S HA -0.013 4.456 4.470 -0.001 0.000 0.225 38 S C 2.197 176.751 174.600 -0.076 0.000 1.027 38 S CA 0.713 58.855 58.200 -0.096 0.000 0.965 38 S CB -0.146 62.987 63.200 -0.112 0.000 0.812 38 S HN 0.188 nan 8.310 nan 0.000 0.482 39 I N 1.988 122.502 120.570 -0.093 0.000 2.676 39 I HA 0.181 4.351 4.170 -0.001 0.000 0.259 39 I C 2.170 178.266 176.117 -0.035 0.000 1.194 39 I CA 0.813 62.084 61.300 -0.047 0.000 1.473 39 I CB -0.662 37.319 38.000 -0.032 0.000 1.096 39 I HN 0.298 nan 8.210 nan 0.000 0.443 40 A N 0.594 123.388 122.820 -0.043 0.000 1.883 40 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 40 A C 2.317 179.882 177.584 -0.032 0.000 1.186 40 A CA 2.005 54.024 52.037 -0.030 0.000 0.624 40 A CB -0.617 18.364 19.000 -0.031 0.000 0.822 40 A HN 0.467 nan 8.150 nan 0.000 0.444 41 K N -0.879 119.500 120.400 -0.035 0.000 2.147 41 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 41 K C 2.209 178.788 176.600 -0.036 0.000 1.049 41 K CA 1.169 57.436 56.287 -0.033 0.000 0.936 41 K CB -0.172 32.310 32.500 -0.030 0.000 0.722 41 K HN 0.282 nan 8.250 nan 0.000 0.446 42 R N 0.707 121.185 120.500 -0.037 0.000 2.066 42 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 42 R C 2.272 178.533 176.300 -0.065 0.000 1.131 42 R CA 0.912 56.984 56.100 -0.046 0.000 0.955 42 R CB -0.763 29.509 30.300 -0.046 0.000 0.851 42 R HN 0.178 nan 8.270 nan 0.000 0.432 43 L N 1.230 122.417 121.223 -0.059 0.000 2.093 43 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 43 L C 2.457 179.280 176.870 -0.079 0.000 1.085 43 L CA 1.517 56.316 54.840 -0.067 0.000 0.755 43 L CB -1.048 40.997 42.059 -0.023 0.000 0.904 43 L HN 0.311 nan 8.230 nan 0.000 0.435 44 Q N -0.979 118.787 119.800 -0.058 0.000 2.291 44 Q HA -0.172 4.167 4.340 -0.001 0.000 0.205 44 Q C 2.305 178.270 176.000 -0.059 0.000 0.970 44 Q CA 1.381 57.151 55.803 -0.055 0.000 0.876 44 Q CB 0.159 28.872 28.738 -0.041 0.000 0.935 44 Q HN 0.332 nan 8.270 nan 0.000 0.455 45 S N 0.303 115.968 115.700 -0.058 0.000 2.423 45 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 45 S C 1.548 176.108 174.600 -0.066 0.000 1.014 45 S CA 1.025 59.193 58.200 -0.053 0.000 0.965 45 S CB -0.171 63.003 63.200 -0.044 0.000 0.785 45 S HN 0.580 nan 8.310 nan 0.000 0.495 46 I N -2.662 117.852 120.570 -0.094 0.000 3.936 46 I HA 0.510 4.680 4.170 -0.001 0.000 0.330 46 I C 0.715 176.742 176.117 -0.149 0.000 1.509 46 I CA -0.152 61.074 61.300 -0.124 0.000 1.126 46 I CB -0.120 37.780 38.000 -0.166 0.000 1.115 46 I HN 0.187 nan 8.210 nan 0.000 0.424 47 G N 2.176 110.906 108.800 -0.116 0.000 2.374 47 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.289 47 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.289 47 G C -0.208 174.606 174.900 -0.142 0.000 1.004 47 G CA 0.538 45.572 45.100 -0.110 0.000 1.292 47 G HN 0.519 nan 8.290 nan 0.000 0.502 48 T N 0.649 115.123 114.554 -0.133 0.000 2.991 48 T HA 0.485 4.834 4.350 -0.001 0.000 0.303 48 T C 0.080 174.737 174.700 -0.071 0.000 1.015 48 T CA -0.365 61.650 62.100 -0.141 0.000 1.007 48 T CB 1.500 70.228 68.868 -0.233 0.000 1.034 48 T HN 0.705 nan 8.240 nan 0.000 0.446 49 E N 1.983 122.155 120.200 -0.048 0.000 2.415 49 E HA 0.073 4.422 4.350 -0.001 0.000 0.263 49 E C -0.058 176.550 176.600 0.013 0.000 0.995 49 E CA -0.502 55.889 56.400 -0.016 0.000 0.915 49 E CB 0.359 30.053 29.700 -0.011 0.000 0.951 49 E HN 0.419 nan 8.360 nan 0.000 0.449 50 N N 3.308 122.018 118.700 0.017 0.000 2.819 50 N HA -0.007 4.732 4.740 -0.001 0.000 0.284 50 N C -1.155 174.387 175.510 0.054 0.000 1.196 50 N CA -0.026 53.047 53.050 0.039 0.000 1.114 50 N CB 0.087 38.585 38.487 0.019 0.000 1.437 50 N HN 0.596 nan 8.380 nan 0.000 0.518 51 T N -1.461 113.139 114.554 0.077 0.000 2.952 51 T HA 0.242 4.591 4.350 -0.001 0.000 0.286 51 T C 0.984 175.754 174.700 0.117 0.000 1.024 51 T CA -0.825 61.325 62.100 0.083 0.000 1.029 51 T CB 1.629 70.542 68.868 0.075 0.000 1.094 51 T HN 0.407 nan 8.240 nan 0.000 0.515 52 E N 0.014 120.283 120.200 0.115 0.000 2.110 52 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 52 E C 1.750 178.450 176.600 0.167 0.000 0.988 52 E CA 1.225 57.710 56.400 0.142 0.000 0.804 52 E CB -0.015 29.762 29.700 0.129 0.000 0.745 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 E N 1.111 121.401 120.200 0.152 0.000 2.051 53 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 53 E C 1.740 178.491 176.600 0.253 0.000 0.991 53 E CA 1.705 58.210 56.400 0.175 0.000 0.799 53 E CB -0.262 29.514 29.700 0.127 0.000 0.748 53 E HN 0.264 nan 8.360 nan 0.000 0.449 54 N N 0.375 119.228 118.700 0.255 0.000 2.166 54 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 54 N C 1.856 177.621 175.510 0.425 0.000 1.019 54 N CA 1.103 54.391 53.050 0.396 0.000 0.856 54 N CB -0.247 38.444 38.487 0.340 0.000 0.993 54 N HN 0.207 nan 8.380 nan 0.000 0.426 55 R N 0.682 121.362 120.500 0.299 0.000 2.073 55 R HA 0.011 4.351 4.340 -0.001 0.000 0.234 55 R C 2.259 178.695 176.300 0.226 0.000 1.134 55 R CA 0.647 56.904 56.100 0.261 0.000 0.952 55 R CB -0.176 30.244 30.300 0.199 0.000 0.850 55 R HN 0.132 nan 8.270 nan 0.000 0.433 56 R N 0.601 121.252 120.500 0.252 0.000 2.083 56 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 56 R C 2.079 178.531 176.300 0.253 0.000 1.137 56 R CA 1.572 57.847 56.100 0.292 0.000 0.951 56 R CB -0.614 29.857 30.300 0.284 0.000 0.851 56 R HN 0.176 nan 8.270 nan 0.000 0.434 57 F N 0.469 120.492 119.950 0.122 0.000 2.102 57 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 57 F C 2.206 177.896 175.800 -0.183 0.000 1.105 57 F CA 1.638 59.662 58.000 0.040 0.000 1.239 57 F CB -0.728 38.347 39.000 0.125 0.000 0.991 57 F HN 0.093 nan 8.300 nan 0.000 0.474 58 Y N 1.132 121.203 120.300 -0.382 0.000 2.145 58 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 58 Y C 2.473 178.023 175.900 -0.583 0.000 1.145 58 Y CA 1.855 59.479 58.100 -0.793 0.000 1.148 58 Y CB -0.719 37.379 38.460 -0.603 0.000 0.981 58 Y HN -0.103 nan 8.280 nan 0.000 0.507 59 R N 0.531 120.695 120.500 -0.561 0.000 2.096 59 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 59 R C 2.454 178.272 176.300 -0.804 0.000 1.127 59 R CA 1.697 57.364 56.100 -0.721 0.000 0.968 59 R CB -0.868 29.106 30.300 -0.543 0.000 0.861 59 R HN 0.606 nan 8.270 nan 0.000 0.440 60 Q N 0.301 119.738 119.800 -0.604 0.000 2.061 60 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 60 Q C 2.023 177.724 176.000 -0.498 0.000 0.984 60 Q CA 1.664 57.215 55.803 -0.420 0.000 0.846 60 Q CB -0.226 28.451 28.738 -0.102 0.000 0.902 60 Q HN 0.430 nan 8.270 nan 0.000 0.421 61 L N 0.297 121.103 121.223 -0.695 0.000 2.043 61 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 61 L C 2.137 178.715 176.870 -0.486 0.000 1.075 61 L CA 1.382 55.846 54.840 -0.627 0.000 0.752 61 L CB -0.164 41.425 42.059 -0.784 0.000 0.891 61 L HN 0.343 nan 8.230 nan 0.000 0.432 62 L N -0.792 120.035 121.223 -0.660 0.000 2.044 62 L HA -0.189 4.151 4.340 -0.001 0.000 0.205 62 L C 2.480 179.089 176.870 -0.434 0.000 1.075 62 L CA 0.931 55.352 54.840 -0.698 0.000 0.747 62 L CB -0.474 41.000 42.059 -0.975 0.000 0.903 62 L HN 0.284 nan 8.230 nan 0.000 0.435 63 L N -0.322 120.635 121.223 -0.443 0.000 2.201 63 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 63 L C 2.035 178.823 176.870 -0.137 0.000 1.105 63 L CA 1.497 56.164 54.840 -0.289 0.000 0.775 63 L CB -0.874 40.930 42.059 -0.425 0.000 0.913 63 L HN 0.443 nan 8.230 nan 0.000 0.440 64 T N -2.862 111.607 114.554 -0.143 0.000 3.223 64 T HA 0.492 4.841 4.350 -0.001 0.000 0.259 64 T C 0.619 175.301 174.700 -0.030 0.000 1.015 64 T CA -0.168 61.895 62.100 -0.062 0.000 0.908 64 T CB -0.008 68.825 68.868 -0.059 0.000 1.054 64 T HN 0.162 nan 8.240 nan 0.000 0.567 65 A N 2.367 125.194 122.820 0.011 0.000 2.425 65 A HA 0.447 4.767 4.320 -0.001 0.000 0.242 65 A C 0.518 178.122 177.584 0.033 0.000 1.077 65 A CA -0.460 51.615 52.037 0.062 0.000 0.781 65 A CB -0.239 18.886 19.000 0.209 0.000 1.020 65 A HN 0.783 nan 8.150 nan 0.000 0.494 66 D N 0.469 120.880 120.400 0.018 0.000 2.364 66 D HA 0.046 4.685 4.640 -0.001 0.000 0.236 66 D C -0.018 176.282 176.300 0.001 0.000 1.221 66 D CA 0.052 54.056 54.000 0.008 0.000 0.891 66 D CB 0.357 41.160 40.800 0.005 0.000 1.190 66 D HN 0.421 nan 8.370 nan 0.000 0.449 67 D N -0.568 119.832 120.400 0.001 0.000 2.393 67 D HA -0.154 4.485 4.640 -0.001 0.000 0.220 67 D C 1.653 177.947 176.300 -0.010 0.000 0.974 67 D CA 0.615 54.615 54.000 -0.001 0.000 0.931 67 D CB -0.180 40.621 40.800 0.002 0.000 0.889 67 D HN 0.362 nan 8.370 nan 0.000 0.512 68 R N 0.574 121.063 120.500 -0.020 0.000 2.189 68 R HA -0.088 4.251 4.340 -0.001 0.000 0.223 68 R C 1.882 178.153 176.300 -0.047 0.000 1.092 68 R CA 0.776 56.858 56.100 -0.030 0.000 0.989 68 R CB -0.297 29.981 30.300 -0.037 0.000 0.876 68 R HN 0.267 nan 8.270 nan 0.000 0.457 69 V N -1.999 117.879 119.914 -0.059 0.000 2.951 69 V HA 0.017 4.137 4.120 -0.001 0.000 0.255 69 V C 1.285 177.366 176.094 -0.022 0.000 1.088 69 V CA 1.214 63.467 62.300 -0.078 0.000 1.109 69 V CB -0.529 31.220 31.823 -0.124 0.000 0.724 69 V HN 0.100 nan 8.190 nan 0.000 0.471 70 N N 2.213 120.908 118.700 -0.008 0.000 2.049 70 N HA -0.134 4.606 4.740 -0.001 0.000 0.198 70 N C -0.607 174.905 175.510 0.003 0.000 1.030 70 N CA 2.741 55.793 53.050 0.003 0.000 0.870 70 N CB -1.937 36.552 38.487 0.003 0.000 1.045 70 N HN 0.478 nan 8.380 nan 0.000 0.434 71 P HA 0.129 nan 4.420 nan 0.000 0.233 71 P C 0.476 177.784 177.300 0.013 0.000 1.167 71 P CA 0.653 63.755 63.100 0.004 0.000 0.770 71 P CB 0.103 31.805 31.700 0.004 0.000 0.837 72 C N -1.567 117.746 119.300 0.022 0.000 2.551 72 C HA 0.242 4.701 4.460 -0.001 0.000 0.277 72 C C 1.180 176.223 174.990 0.089 0.000 1.349 72 C CA -0.103 58.959 59.018 0.073 0.000 1.750 72 C CB -0.658 27.116 27.740 0.055 0.000 2.058 72 C HN 0.095 nan 8.230 nan 0.000 0.518 73 I N 1.480 122.073 120.570 0.039 0.000 2.330 73 I HA 0.318 4.487 4.170 -0.001 0.000 0.286 73 I C 1.319 177.416 176.117 -0.034 0.000 1.025 73 I CA 0.061 61.371 61.300 0.017 0.000 1.197 73 I CB 1.122 39.164 38.000 0.071 0.000 1.358 73 I HN 0.244 nan 8.210 nan 0.000 0.467 74 G N 4.329 113.063 108.800 -0.110 0.000 2.539 74 G HA2 0.358 4.317 3.960 -0.001 0.000 0.215 74 G HA3 0.358 4.317 3.960 -0.001 0.000 0.215 74 G C 0.573 175.415 174.900 -0.097 0.000 1.141 74 G CA 0.374 45.404 45.100 -0.116 0.000 0.806 74 G HN 0.701 nan 8.290 nan 0.000 0.533 75 G N -1.520 107.229 108.800 -0.085 0.000 2.698 75 G HA2 0.490 4.449 3.960 -0.001 0.000 0.293 75 G HA3 0.490 4.449 3.960 -0.001 0.000 0.293 75 G C -2.117 172.873 174.900 0.150 0.000 1.437 75 G CA -0.393 44.736 45.100 0.050 0.000 0.852 75 G HN 0.367 nan 8.290 nan 0.000 0.499 76 V N 1.366 121.435 119.914 0.258 0.000 2.569 76 V HA 0.417 4.537 4.120 -0.001 0.000 0.301 76 V C -0.222 175.909 176.094 0.062 0.000 1.044 76 V CA -0.560 61.815 62.300 0.124 0.000 0.874 76 V CB 1.504 33.334 31.823 0.011 0.000 1.002 76 V HN 0.675 nan 8.190 nan 0.000 0.424 77 I N 5.828 126.427 120.570 0.049 0.000 2.342 77 I HA 0.458 4.627 4.170 -0.001 0.000 0.291 77 I C -0.407 175.648 176.117 -0.104 0.000 1.010 77 I CA -0.172 61.078 61.300 -0.084 0.000 1.308 77 I CB 0.932 38.946 38.000 0.023 0.000 1.400 77 I HN 0.348 nan 8.210 nan 0.000 0.488 78 L N 5.490 126.610 121.223 -0.172 0.000 2.319 78 L HA 0.526 4.866 4.340 -0.001 0.000 0.267 78 L C -0.488 176.347 176.870 -0.057 0.000 1.011 78 L CA -0.801 53.968 54.840 -0.117 0.000 0.818 78 L CB 2.057 44.013 42.059 -0.172 0.000 1.316 78 L HN 0.401 nan 8.230 nan 0.000 0.432 79 F N -0.086 119.802 119.950 -0.102 0.000 2.371 79 F HA 0.229 4.755 4.527 -0.001 0.000 0.329 79 F C 1.483 177.284 175.800 0.001 0.000 1.107 79 F CA -0.013 57.965 58.000 -0.038 0.000 1.137 79 F CB 0.825 39.830 39.000 0.008 0.000 1.214 79 F HN 0.552 nan 8.300 nan 0.000 0.536 80 H N 1.895 120.394 119.070 -0.953 0.000 2.292 80 H HA -0.261 4.295 4.556 -0.001 0.000 0.292 80 H C 2.163 177.392 175.328 -0.165 0.000 1.100 80 H CA 2.690 58.429 56.048 -0.513 0.000 1.238 80 H CB -0.119 29.331 29.762 -0.519 0.000 1.355 80 H HN 0.845 nan 8.280 nan 0.000 0.484 81 E N -0.998 119.198 120.200 -0.007 0.000 2.065 81 E HA -0.228 4.121 4.350 -0.001 0.000 0.201 81 E C 2.003 178.726 176.600 0.205 0.000 1.016 81 E CA 2.221 58.779 56.400 0.263 0.000 0.818 81 E CB -0.134 29.830 29.700 0.440 0.000 0.749 81 E HN 0.632 nan 8.360 nan 0.000 0.453 82 T N 1.435 116.104 114.554 0.191 0.000 2.833 82 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 82 T C 1.774 176.536 174.700 0.103 0.000 1.054 82 T CA 1.029 63.240 62.100 0.186 0.000 1.135 82 T CB -0.269 68.656 68.868 0.094 0.000 0.869 82 T HN 0.145 nan 8.240 nan 0.000 0.466 83 L N 0.258 121.392 121.223 -0.148 0.000 2.187 83 L HA -0.046 4.294 4.340 -0.001 0.000 0.213 83 L C 1.052 177.595 176.870 -0.546 0.000 1.100 83 L CA 1.620 56.217 54.840 -0.404 0.000 0.765 83 L CB -0.512 41.127 42.059 -0.701 0.000 0.904 83 L HN 0.285 nan 8.230 nan 0.000 0.437 84 Y N -1.091 119.179 120.300 -0.050 0.000 2.555 84 Y HA 0.349 4.898 4.550 -0.001 0.000 0.259 84 Y C 0.802 176.674 175.900 -0.046 0.000 1.179 84 Y CA -0.645 57.423 58.100 -0.053 0.000 1.230 84 Y CB -0.155 38.259 38.460 -0.076 0.000 1.146 84 Y HN 0.254 nan 8.280 nan 0.000 0.526 85 Q N 0.377 120.204 119.800 0.044 0.000 2.195 85 Q HA 0.517 4.856 4.340 -0.001 0.000 0.250 85 Q C -0.534 175.130 176.000 -0.560 0.000 0.988 85 Q CA -0.872 54.860 55.803 -0.117 0.000 0.911 85 Q CB 1.870 30.645 28.738 0.061 0.000 1.258 85 Q HN 0.118 nan 8.270 nan 0.000 0.475 86 K N -0.209 119.782 120.400 -0.682 0.000 2.395 86 K HA 0.680 4.999 4.320 -0.001 0.000 0.247 86 K C -0.983 175.105 176.600 -0.854 0.000 0.973 86 K CA -0.727 55.098 56.287 -0.770 0.000 0.828 86 K CB 1.929 34.235 32.500 -0.323 0.000 1.272 86 K HN 0.641 nan 8.250 nan 0.000 0.439 87 A N 0.605 123.071 122.820 -0.589 0.000 2.267 87 A HA 0.106 4.426 4.320 -0.001 0.000 0.271 87 A C 0.452 177.988 177.584 -0.079 0.000 1.131 87 A CA -0.083 51.850 52.037 -0.174 0.000 0.818 87 A CB 0.023 19.042 19.000 0.031 0.000 1.118 87 A HN 0.830 nan 8.150 nan 0.000 0.501 88 D N 0.186 120.596 120.400 0.017 0.000 2.144 88 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 88 D C 0.885 177.191 176.300 0.010 0.000 0.984 88 D CA 1.828 55.848 54.000 0.033 0.000 0.834 88 D CB -0.310 40.536 40.800 0.076 0.000 0.955 88 D HN 0.719 nan 8.370 nan 0.000 0.465 89 D N -0.632 119.772 120.400 0.005 0.000 2.352 89 D HA 0.066 4.705 4.640 -0.001 0.000 0.232 89 D C 1.541 177.830 176.300 -0.018 0.000 1.055 89 D CA 0.816 54.817 54.000 0.001 0.000 0.891 89 D CB -0.283 40.522 40.800 0.008 0.000 0.897 89 D HN 0.255 nan 8.370 nan 0.000 0.529 90 G N 0.212 108.988 108.800 -0.041 0.000 2.205 90 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.261 90 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.261 90 G C 0.338 175.193 174.900 -0.075 0.000 0.980 90 G CA -0.036 45.030 45.100 -0.056 0.000 0.632 90 G HN 0.474 nan 8.290 nan 0.000 0.533 91 R N 1.295 121.754 120.500 -0.069 0.000 2.401 91 R HA 0.353 4.693 4.340 -0.001 0.000 0.299 91 R C -2.423 173.805 176.300 -0.120 0.000 1.064 91 R CA -1.440 54.623 56.100 -0.062 0.000 1.000 91 R CB 0.419 30.707 30.300 -0.020 0.000 0.973 91 R HN 0.147 nan 8.270 nan 0.000 0.438 92 P HA -0.065 nan 4.420 nan 0.000 0.268 92 P C 0.202 177.471 177.300 -0.052 0.000 1.204 92 P CA 0.100 63.124 63.100 -0.126 0.000 0.768 92 P CB 0.331 31.995 31.700 -0.059 0.000 0.842 93 F N 4.309 124.221 119.950 -0.065 0.000 2.147 93 F HA -0.138 4.388 4.527 -0.001 0.000 0.301 93 F C -0.496 175.250 175.800 -0.090 0.000 1.084 93 F CA 1.704 59.654 58.000 -0.084 0.000 1.268 93 F CB -2.641 36.298 39.000 -0.103 0.000 1.009 93 F HN 0.442 nan 8.300 nan 0.000 0.486 94 P HA -0.195 nan 4.420 nan 0.000 0.217 94 P C 1.661 178.971 177.300 0.018 0.000 1.150 94 P CA 1.489 64.591 63.100 0.003 0.000 0.832 94 P CB -0.033 31.633 31.700 -0.056 0.000 0.787 95 Q N -0.045 119.768 119.800 0.023 0.000 2.119 95 Q HA -0.106 4.233 4.340 -0.001 0.000 0.201 95 Q C 1.866 177.887 176.000 0.034 0.000 0.972 95 Q CA 1.624 57.439 55.803 0.020 0.000 0.847 95 Q CB -1.339 27.404 28.738 0.009 0.000 0.903 95 Q HN -0.007 nan 8.270 nan 0.000 0.433 96 V N 0.668 120.620 119.914 0.063 0.000 2.287 96 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 96 V C 2.250 178.367 176.094 0.038 0.000 1.053 96 V CA 1.634 63.975 62.300 0.068 0.000 1.027 96 V CB -0.686 31.220 31.823 0.137 0.000 0.646 96 V HN 0.377 nan 8.190 nan 0.000 0.447 97 I N 0.232 120.820 120.570 0.030 0.000 2.127 97 I HA -0.244 3.925 4.170 -0.001 0.000 0.241 97 I C 2.437 178.566 176.117 0.020 0.000 1.075 97 I CA 1.838 63.145 61.300 0.012 0.000 1.334 97 I CB -1.342 36.658 38.000 -0.000 0.000 1.040 97 I HN 0.374 nan 8.210 nan 0.000 0.405 98 K N 1.028 121.441 120.400 0.021 0.000 2.097 98 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 98 K C 2.097 178.708 176.600 0.019 0.000 1.049 98 K CA 1.745 58.045 56.287 0.021 0.000 0.933 98 K CB -0.272 32.240 32.500 0.020 0.000 0.717 98 K HN 0.422 nan 8.250 nan 0.000 0.442 99 S N 1.059 116.771 115.700 0.019 0.000 2.507 99 S HA -0.082 4.387 4.470 -0.001 0.000 0.235 99 S C 1.375 175.984 174.600 0.015 0.000 0.988 99 S CA 0.901 59.111 58.200 0.017 0.000 0.944 99 S CB -0.049 63.161 63.200 0.018 0.000 0.762 99 S HN 0.218 nan 8.310 nan 0.000 0.526 100 K N 0.408 120.818 120.400 0.017 0.000 2.399 100 K HA 0.360 4.679 4.320 -0.001 0.000 0.204 100 K C 1.030 177.639 176.600 0.014 0.000 1.023 100 K CA 0.287 56.583 56.287 0.015 0.000 1.127 100 K CB 0.355 32.866 32.500 0.018 0.000 0.856 100 K HN 0.457 nan 8.250 nan 0.000 0.514 101 G N 1.002 109.811 108.800 0.014 0.000 2.157 101 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 101 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 101 G C 0.288 175.195 174.900 0.012 0.000 0.979 101 G CA -0.156 44.950 45.100 0.011 0.000 0.650 101 G HN 0.467 nan 8.290 nan 0.000 0.529 102 G N -0.917 107.895 108.800 0.020 0.000 2.412 102 G HA2 0.673 4.633 3.960 -0.001 0.000 0.318 102 G HA3 0.673 4.633 3.960 -0.001 0.000 0.318 102 G C -0.063 174.869 174.900 0.053 0.000 1.146 102 G CA -0.056 45.061 45.100 0.029 0.000 0.882 102 G HN 0.862 nan 8.290 nan 0.000 0.501 103 V N 1.226 121.190 119.914 0.084 0.000 2.509 103 V HA 0.251 4.371 4.120 -0.001 0.000 0.284 103 V C 0.341 176.600 176.094 0.275 0.000 1.047 103 V CA -0.595 61.799 62.300 0.158 0.000 0.952 103 V CB 1.537 33.449 31.823 0.147 0.000 0.988 103 V HN 0.473 nan 8.190 nan 0.000 0.469 104 V N 3.896 123.904 119.914 0.158 0.000 2.465 104 V HA 0.679 4.798 4.120 -0.001 0.000 0.279 104 V C 0.779 176.672 176.094 -0.335 0.000 1.045 104 V CA 0.058 62.347 62.300 -0.018 0.000 0.938 104 V CB 1.166 32.942 31.823 -0.079 0.000 0.986 104 V HN 1.018 nan 8.190 nan 0.000 0.467 105 G N 3.544 111.861 108.800 -0.805 0.000 2.473 105 G HA2 0.739 4.699 3.960 -0.001 0.000 0.321 105 G HA3 0.739 4.699 3.960 -0.001 0.000 0.321 105 G C -1.574 172.851 174.900 -0.792 0.000 1.200 105 G CA -0.570 43.537 45.100 -1.654 0.000 0.963 105 G HN 0.604 nan 8.290 nan 0.000 0.483 106 I N -0.070 120.103 120.570 -0.661 0.000 2.534 106 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 106 I C -0.206 175.716 176.117 -0.323 0.000 1.077 106 I CA -1.180 59.811 61.300 -0.515 0.000 1.051 106 I CB 1.979 39.510 38.000 -0.783 0.000 1.234 106 I HN 0.371 nan 8.210 nan 0.000 0.425 107 K N 6.229 126.502 120.400 -0.212 0.000 2.322 107 K HA 0.324 4.643 4.320 -0.001 0.000 0.283 107 K C 0.310 176.872 176.600 -0.063 0.000 1.042 107 K CA 0.167 56.409 56.287 -0.074 0.000 0.958 107 K CB 1.022 33.531 32.500 0.015 0.000 0.984 107 K HN 0.639 nan 8.250 nan 0.000 0.473 108 V N -0.137 119.796 119.914 0.031 0.000 3.502 108 V HA 0.091 4.210 4.120 -0.001 0.000 0.288 108 V C 0.166 176.286 176.094 0.044 0.000 1.461 108 V CA -0.017 62.362 62.300 0.133 0.000 1.029 108 V CB -0.390 31.634 31.823 0.335 0.000 0.843 108 V HN 0.807 nan 8.190 nan 0.000 0.438 109 D N 0.796 121.050 120.400 -0.242 0.000 2.358 109 D HA 0.229 4.869 4.640 -0.001 0.000 0.244 109 D C 0.230 176.295 176.300 -0.392 0.000 1.163 109 D CA -0.312 53.234 54.000 -0.757 0.000 0.945 109 D CB 0.774 40.709 40.800 -1.442 0.000 1.152 109 D HN 0.223 nan 8.370 nan 0.000 0.451 110 K N 0.511 120.671 120.400 -0.400 0.000 2.832 110 K HA 0.423 4.743 4.320 -0.001 0.000 0.211 110 K C 0.151 176.643 176.600 -0.181 0.000 1.112 110 K CA -0.290 55.887 56.287 -0.182 0.000 1.108 110 K CB 0.511 32.954 32.500 -0.095 0.000 0.899 110 K HN 0.738 nan 8.250 nan 0.000 0.464 111 G N 0.726 109.373 108.800 -0.254 0.000 2.795 111 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.664 111 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.664 111 G C -0.197 174.593 174.900 -0.183 0.000 1.381 111 G CA -0.524 44.462 45.100 -0.191 0.000 0.853 111 G HN 0.220 nan 8.290 nan 0.000 0.545 112 V N -1.698 118.142 119.914 -0.124 0.000 2.953 112 V HA 0.852 4.972 4.120 -0.001 0.000 0.304 112 V C 1.035 177.101 176.094 -0.048 0.000 1.073 112 V CA 0.139 62.390 62.300 -0.081 0.000 1.064 112 V CB 1.149 32.939 31.823 -0.056 0.000 1.047 112 V HN 2.227 nan 8.190 nan 0.000 0.478 113 V N -0.450 119.450 119.914 -0.023 0.000 2.925 113 V HA 0.744 4.863 4.120 -0.001 0.000 0.311 113 V C -2.724 173.371 176.094 0.002 0.000 1.104 113 V CA -2.212 60.083 62.300 -0.008 0.000 0.954 113 V CB 1.820 33.644 31.823 0.001 0.000 1.022 113 V HN 0.890 nan 8.190 nan 0.000 0.427 114 P HA 0.348 nan 4.420 nan 0.000 0.275 114 P C -0.839 176.470 177.300 0.014 0.000 1.227 114 P CA -0.190 62.916 63.100 0.009 0.000 0.781 114 P CB 1.292 32.997 31.700 0.007 0.000 0.906 115 L N 2.470 123.703 121.223 0.017 0.000 2.255 115 L HA 0.379 4.718 4.340 -0.001 0.000 0.289 115 L C 0.980 177.861 176.870 0.017 0.000 1.046 115 L CA -0.849 54.002 54.840 0.019 0.000 0.816 115 L CB 0.883 42.955 42.059 0.022 0.000 1.197 115 L HN 0.431 nan 8.230 nan 0.000 0.427 116 A N 2.721 125.550 122.820 0.016 0.000 2.540 116 A HA 0.419 4.738 4.320 -0.001 0.000 0.239 116 A C 1.271 178.864 177.584 0.014 0.000 1.061 116 A CA 0.719 52.764 52.037 0.014 0.000 0.758 116 A CB 0.007 19.014 19.000 0.013 0.000 0.991 116 A HN 1.134 nan 8.150 nan 0.000 0.502 117 G N 1.325 110.133 108.800 0.013 0.000 2.143 117 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.249 117 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.249 117 G C 0.407 175.316 174.900 0.014 0.000 0.981 117 G CA 1.169 46.276 45.100 0.011 0.000 0.665 117 G HN 2.295 nan 8.290 nan 0.000 0.528 118 T N -2.763 111.803 114.554 0.020 0.000 2.926 118 T HA 0.612 4.961 4.350 -0.001 0.000 0.289 118 T C -0.083 174.639 174.700 0.036 0.000 1.054 118 T CA -0.318 61.799 62.100 0.028 0.000 1.015 118 T CB 1.946 70.831 68.868 0.028 0.000 1.167 118 T HN 0.212 nan 8.240 nan 0.000 0.526 119 N N 0.427 119.158 118.700 0.051 0.000 2.968 119 N HA 0.356 5.095 4.740 -0.001 0.000 0.271 119 N C 1.325 176.858 175.510 0.038 0.000 1.174 119 N CA 0.823 53.907 53.050 0.056 0.000 1.096 119 N CB -1.018 37.525 38.487 0.093 0.000 1.403 119 N HN 1.200 nan 8.380 nan 0.000 0.522 120 G N 1.111 109.928 108.800 0.028 0.000 2.179 120 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 120 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 120 G C -0.060 174.851 174.900 0.017 0.000 1.010 120 G CA 0.274 45.386 45.100 0.020 0.000 0.736 120 G HN 0.590 nan 8.290 nan 0.000 0.513 121 E N 0.064 120.276 120.200 0.020 0.000 2.314 121 E HA 0.615 4.965 4.350 -0.001 0.000 0.262 121 E C 0.756 177.365 176.600 0.015 0.000 1.093 121 E CA 0.226 56.637 56.400 0.018 0.000 0.908 121 E CB 0.983 30.696 29.700 0.022 0.000 1.091 121 E HN 0.460 nan 8.360 nan 0.000 0.425 122 T N -1.981 112.582 114.554 0.014 0.000 2.838 122 T HA 0.558 4.908 4.350 -0.001 0.000 0.292 122 T C -0.232 174.482 174.700 0.023 0.000 1.113 122 T CA -0.776 61.332 62.100 0.014 0.000 1.008 122 T CB 1.994 70.864 68.868 0.003 0.000 1.259 122 T HN 0.384 nan 8.240 nan 0.000 0.520 123 T N -0.680 113.892 114.554 0.030 0.000 2.693 123 T HA 0.732 5.082 4.350 -0.001 0.000 0.278 123 T C -1.158 173.572 174.700 0.050 0.000 0.994 123 T CA -0.434 61.700 62.100 0.057 0.000 1.033 123 T CB 1.649 70.558 68.868 0.068 0.000 1.342 123 T HN 0.882 nan 8.240 nan 0.000 0.538 124 T N 1.811 116.431 114.554 0.110 0.000 2.876 124 T HA 0.561 4.911 4.350 -0.001 0.000 0.289 124 T C -0.843 173.925 174.700 0.114 0.000 1.014 124 T CA -0.741 61.370 62.100 0.018 0.000 0.986 124 T CB 1.633 70.435 68.868 -0.110 0.000 1.021 124 T HN 0.721 nan 8.240 nan 0.000 0.458 125 Q N 0.639 120.405 119.800 -0.056 0.000 2.240 125 Q HA 0.784 5.123 4.340 -0.001 0.000 0.260 125 Q C 0.508 176.449 176.000 -0.098 0.000 1.018 125 Q CA -1.003 54.827 55.803 0.045 0.000 0.898 125 Q CB 1.454 30.203 28.738 0.018 0.000 1.301 125 Q HN 0.876 nan 8.270 nan 0.000 0.469 126 G N -0.313 108.579 108.800 0.153 0.000 2.507 126 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.205 126 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.205 126 G C 0.367 175.529 174.900 0.435 0.000 0.996 126 G CA -0.023 45.175 45.100 0.162 0.000 0.776 126 G HN 0.486 nan 8.290 nan 0.000 0.532 127 L N 0.707 122.180 121.223 0.416 0.000 2.240 127 L HA 0.190 4.530 4.340 -0.001 0.000 0.211 127 L C 0.461 177.430 176.870 0.165 0.000 1.106 127 L CA 0.260 55.261 54.840 0.269 0.000 0.793 127 L CB -0.269 41.888 42.059 0.164 0.000 0.927 127 L HN 0.052 nan 8.230 nan 0.000 0.446 128 D N 1.361 121.842 120.400 0.134 0.000 2.434 128 D HA 0.192 4.832 4.640 -0.001 0.000 0.252 128 D C 1.246 177.591 176.300 0.075 0.000 1.185 128 D CA 1.124 55.175 54.000 0.085 0.000 0.886 128 D CB 0.787 41.626 40.800 0.064 0.000 1.148 128 D HN 0.287 nan 8.370 nan 0.000 0.483 129 G N 2.077 110.910 108.800 0.056 0.000 2.187 129 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.261 129 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.261 129 G C 0.981 175.914 174.900 0.055 0.000 1.000 129 G CA 0.540 45.664 45.100 0.039 0.000 0.718 129 G HN 0.510 nan 8.290 nan 0.000 0.519 130 L N 0.921 122.201 121.223 0.094 0.000 2.083 130 L HA 0.132 4.471 4.340 -0.001 0.000 0.209 130 L C 2.722 179.650 176.870 0.097 0.000 1.083 130 L CA 2.991 57.911 54.840 0.134 0.000 0.752 130 L CB -0.727 41.448 42.059 0.192 0.000 0.899 130 L HN 0.376 nan 8.230 nan 0.000 0.433 131 S N -0.732 115.006 115.700 0.062 0.000 2.356 131 S HA -0.220 4.250 4.470 -0.001 0.000 0.223 131 S C 1.875 176.490 174.600 0.024 0.000 1.032 131 S CA 1.586 59.811 58.200 0.042 0.000 1.005 131 S CB -0.221 62.996 63.200 0.028 0.000 0.867 131 S HN 0.583 nan 8.310 nan 0.000 0.449 132 E N 0.944 121.148 120.200 0.007 0.000 2.077 132 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 132 E C 2.406 178.968 176.600 -0.064 0.000 0.989 132 E CA 1.025 57.412 56.400 -0.022 0.000 0.800 132 E CB -0.160 29.524 29.700 -0.026 0.000 0.746 132 E HN 0.433 nan 8.360 nan 0.000 0.452 133 R N -0.332 120.125 120.500 -0.073 0.000 2.081 133 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 133 R C 2.390 178.567 176.300 -0.205 0.000 1.131 133 R CA 1.351 57.316 56.100 -0.226 0.000 0.960 133 R CB -0.692 29.541 30.300 -0.111 0.000 0.856 133 R HN 0.281 nan 8.270 nan 0.000 0.436 134 C N 0.163 119.499 119.300 0.059 0.000 2.429 134 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 134 C C 2.954 178.003 174.990 0.098 0.000 1.262 134 C CA 0.778 59.899 59.018 0.173 0.000 1.733 134 C CB -0.944 26.883 27.740 0.144 0.000 2.010 134 C HN 0.584 nan 8.230 nan 0.000 0.483 135 A N -0.155 122.686 122.820 0.034 0.000 1.902 135 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 135 A C 2.053 179.647 177.584 0.016 0.000 1.181 135 A CA 2.217 54.269 52.037 0.025 0.000 0.623 135 A CB -0.655 18.349 19.000 0.007 0.000 0.818 135 A HN 0.608 nan 8.150 nan 0.000 0.443 136 Q N -1.291 118.484 119.800 -0.041 0.000 2.046 136 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 136 Q C 1.747 177.772 176.000 0.041 0.000 0.975 136 Q CA 1.927 57.701 55.803 -0.049 0.000 0.836 136 Q CB -0.545 28.099 28.738 -0.157 0.000 0.896 136 Q HN 0.680 nan 8.270 nan 0.000 0.428 137 Y N 0.379 120.723 120.300 0.073 0.000 2.181 137 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 137 Y C 2.210 178.111 175.900 0.001 0.000 1.146 137 Y CA 1.515 59.634 58.100 0.031 0.000 1.164 137 Y CB -0.612 37.855 38.460 0.011 0.000 0.982 137 Y HN 0.129 nan 8.280 nan 0.000 0.515 138 K N 0.951 121.455 120.400 0.173 0.000 2.009 138 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 138 K C 1.853 178.497 176.600 0.073 0.000 1.049 138 K CA 1.766 58.112 56.287 0.099 0.000 0.929 138 K CB -0.214 32.333 32.500 0.079 0.000 0.714 138 K HN 0.154 nan 8.250 nan 0.000 0.440 139 K N 0.151 120.593 120.400 0.070 0.000 2.152 139 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 139 K C 0.672 177.309 176.600 0.063 0.000 1.048 139 K CA 1.464 57.785 56.287 0.056 0.000 0.933 139 K CB -0.052 32.476 32.500 0.047 0.000 0.721 139 K HN 0.250 nan 8.250 nan 0.000 0.447 140 D N -0.884 119.569 120.400 0.088 0.000 2.336 140 D HA 0.083 4.723 4.640 -0.001 0.000 0.228 140 D C 0.929 177.228 176.300 -0.002 0.000 1.120 140 D CA 0.539 54.584 54.000 0.074 0.000 0.839 140 D CB 0.895 41.794 40.800 0.165 0.000 0.932 140 D HN 0.420 nan 8.370 nan 0.000 0.509 141 G N 0.156 108.961 108.800 0.008 0.000 2.253 141 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.209 141 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.209 141 G C 0.542 175.423 174.900 -0.032 0.000 0.997 141 G CA -0.067 45.022 45.100 -0.018 0.000 0.640 141 G HN 0.562 nan 8.290 nan 0.000 0.496 142 A N 0.295 123.089 122.820 -0.042 0.000 2.354 142 A HA 0.640 4.960 4.320 -0.001 0.000 0.269 142 A C 0.678 178.259 177.584 -0.005 0.000 1.109 142 A CA 0.572 52.557 52.037 -0.086 0.000 0.800 142 A CB 0.509 19.405 19.000 -0.173 0.000 1.045 142 A HN 0.121 nan 8.150 nan 0.000 0.489 143 D N 0.141 120.561 120.400 0.034 0.000 2.479 143 D HA 0.216 4.855 4.640 -0.001 0.000 0.216 143 D C -0.421 176.016 176.300 0.229 0.000 1.110 143 D CA 0.832 54.911 54.000 0.131 0.000 0.841 143 D CB 0.416 41.312 40.800 0.159 0.000 1.040 143 D HN 0.539 nan 8.370 nan 0.000 0.505 144 F N -0.008 119.943 119.950 0.001 0.000 2.662 144 F HA 0.789 5.316 4.527 -0.001 0.000 0.312 144 F C -1.448 174.366 175.800 0.023 0.000 1.113 144 F CA -1.559 56.447 58.000 0.009 0.000 0.951 144 F CB 1.170 40.167 39.000 -0.004 0.000 1.344 144 F HN -0.189 nan 8.300 nan 0.000 0.462 145 A N 1.812 124.734 122.820 0.170 0.000 2.485 145 A HA 0.840 5.160 4.320 -0.001 0.000 0.292 145 A C -1.612 176.161 177.584 0.314 0.000 1.147 145 A CA -1.004 51.102 52.037 0.116 0.000 0.750 145 A CB 2.116 21.263 19.000 0.245 0.000 1.331 145 A HN 0.899 nan 8.150 nan 0.000 0.419 146 K N 0.499 121.041 120.400 0.235 0.000 2.464 146 K HA 0.433 4.753 4.320 -0.001 0.000 0.253 146 K C -2.220 174.425 176.600 0.076 0.000 0.933 146 K CA -0.439 55.976 56.287 0.213 0.000 0.801 146 K CB 1.903 34.478 32.500 0.126 0.000 1.271 146 K HN 0.758 nan 8.250 nan 0.000 0.430 147 W N 5.771 126.865 121.300 -0.343 0.000 2.968 147 W HA 0.363 5.023 4.660 -0.000 0.000 0.337 147 W C -1.703 174.625 176.519 -0.318 0.000 1.060 147 W CA -0.616 56.380 57.345 -0.581 0.000 1.240 147 W CB 1.296 29.816 29.460 -1.566 0.000 1.370 147 W HN 0.662 nan 8.180 nan 0.000 0.459 148 R N 5.359 125.719 120.500 -0.234 0.000 2.295 148 R HA 0.621 4.960 4.340 -0.001 0.000 0.324 148 R C -1.213 175.035 176.300 -0.087 0.000 0.968 148 R CA -0.017 56.030 56.100 -0.088 0.000 0.837 148 R CB 0.885 31.128 30.300 -0.095 0.000 1.133 148 R HN 0.446 nan 8.270 nan 0.000 0.450 149 C N 3.812 123.150 119.300 0.063 0.000 2.391 149 C HA 0.638 5.098 4.460 -0.001 0.000 0.339 149 C C -0.537 174.468 174.990 0.024 0.000 1.205 149 C CA -0.526 58.535 59.018 0.072 0.000 1.937 149 C CB 1.570 29.390 27.740 0.133 0.000 2.341 149 C HN 0.580 nan 8.230 nan 0.000 0.516 150 V N 4.259 124.180 119.914 0.012 0.000 2.531 150 V HA 0.555 4.675 4.120 -0.001 0.000 0.301 150 V C -0.416 175.681 176.094 0.006 0.000 1.034 150 V CA -0.307 61.995 62.300 0.004 0.000 0.865 150 V CB 1.401 33.220 31.823 -0.008 0.000 0.995 150 V HN 0.688 nan 8.190 nan 0.000 0.424 151 L N 3.507 124.731 121.223 0.002 0.000 2.323 151 L HA 0.757 5.096 4.340 -0.001 0.000 0.265 151 L C -0.568 176.294 176.870 -0.012 0.000 1.012 151 L CA -0.910 53.928 54.840 -0.003 0.000 0.820 151 L CB 2.433 44.488 42.059 -0.006 0.000 1.334 151 L HN 0.560 nan 8.230 nan 0.000 0.427 152 K N 1.637 122.027 120.400 -0.017 0.000 2.378 152 K HA 0.562 4.882 4.320 -0.001 0.000 0.252 152 K C -1.276 175.291 176.600 -0.055 0.000 0.931 152 K CA -0.289 55.981 56.287 -0.028 0.000 0.794 152 K CB 1.536 34.030 32.500 -0.009 0.000 1.181 152 K HN 0.460 nan 8.250 nan 0.000 0.425 153 I N 4.072 124.575 120.570 -0.112 0.000 2.337 153 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 153 I C 0.526 176.581 176.117 -0.104 0.000 1.046 153 I CA -0.062 61.129 61.300 -0.183 0.000 1.324 153 I CB 1.124 38.817 38.000 -0.512 0.000 1.409 153 I HN 0.819 nan 8.210 nan 0.000 0.494 154 G N 4.220 112.980 108.800 -0.067 0.000 2.827 154 G HA2 0.246 4.205 3.960 -0.001 0.000 0.296 154 G HA3 0.246 4.205 3.960 -0.001 0.000 0.296 154 G C 0.249 175.095 174.900 -0.089 0.000 1.362 154 G CA -0.207 44.859 45.100 -0.056 0.000 0.809 154 G HN 0.382 nan 8.290 nan 0.000 0.522 155 E N -0.036 120.059 120.200 -0.176 0.000 2.058 155 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 155 E C 1.186 177.606 176.600 -0.300 0.000 0.997 155 E CA 1.346 57.556 56.400 -0.316 0.000 0.801 155 E CB -0.053 29.311 29.700 -0.559 0.000 0.746 155 E HN 0.506 nan 8.360 nan 0.000 0.450 156 H N -0.947 118.128 119.070 0.009 0.000 2.581 156 H HA 0.236 4.791 4.556 -0.001 0.000 0.275 156 H C 0.175 175.509 175.328 0.010 0.000 1.126 156 H CA 0.259 56.314 56.048 0.011 0.000 1.097 156 H CB 0.304 30.072 29.762 0.010 0.000 1.626 156 H HN 0.053 nan 8.280 nan 0.000 0.565 157 T N -1.053 113.540 114.554 0.066 0.000 2.906 157 T HA 0.429 4.779 4.350 -0.001 0.000 0.295 157 T C -3.172 171.534 174.700 0.010 0.000 1.061 157 T CA -2.313 59.811 62.100 0.041 0.000 1.000 157 T CB 3.361 72.243 68.868 0.024 0.000 1.103 157 T HN -0.167 nan 8.240 nan 0.000 0.486 158 P HA 0.233 nan 4.420 nan 0.000 0.276 158 P C 0.189 177.511 177.300 0.037 0.000 1.230 158 P CA -0.223 62.889 63.100 0.019 0.000 0.776 158 P CB 0.869 32.572 31.700 0.004 0.000 0.888 159 S N 2.164 117.889 115.700 0.041 0.000 2.624 159 S HA 0.338 4.807 4.470 -0.001 0.000 0.263 159 S C 1.650 176.268 174.600 0.030 0.000 1.287 159 S CA -0.025 58.201 58.200 0.043 0.000 0.990 159 S CB 0.440 63.664 63.200 0.041 0.000 0.950 159 S HN 0.505 nan 8.310 nan 0.000 0.561 160 A N 0.700 123.537 122.820 0.028 0.000 1.940 160 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 160 A C 2.039 179.633 177.584 0.017 0.000 1.176 160 A CA 1.685 53.735 52.037 0.021 0.000 0.631 160 A CB -1.066 17.946 19.000 0.020 0.000 0.814 160 A HN 0.944 nan 8.150 nan 0.000 0.446 161 L N -0.221 121.013 121.223 0.018 0.000 1.994 161 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 161 L C 2.667 179.548 176.870 0.018 0.000 1.071 161 L CA 2.353 57.203 54.840 0.017 0.000 0.745 161 L CB -1.003 41.066 42.059 0.017 0.000 0.892 161 L HN 0.330 nan 8.230 nan 0.000 0.431 162 A N -0.052 122.780 122.820 0.019 0.000 1.883 162 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 162 A C 2.185 179.777 177.584 0.013 0.000 1.186 162 A CA 2.094 54.143 52.037 0.019 0.000 0.624 162 A CB -0.842 18.169 19.000 0.019 0.000 0.822 162 A HN 0.480 nan 8.150 nan 0.000 0.444 163 I N -0.728 119.848 120.570 0.009 0.000 2.179 163 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 163 I C 2.622 178.737 176.117 -0.004 0.000 1.088 163 I CA 1.603 62.903 61.300 -0.001 0.000 1.357 163 I CB -1.100 36.898 38.000 -0.003 0.000 1.051 163 I HN 0.400 nan 8.210 nan 0.000 0.409 164 M N 0.844 120.445 119.600 0.003 0.000 2.086 164 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 164 M C 2.171 178.474 176.300 0.004 0.000 1.067 164 M CA 1.991 57.293 55.300 0.003 0.000 1.116 164 M CB -0.687 31.919 32.600 0.010 0.000 1.348 164 M HN 0.193 nan 8.290 nan 0.000 0.407 165 E N 0.814 121.021 120.200 0.012 0.000 2.051 165 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 165 E C 1.643 178.252 176.600 0.015 0.000 0.991 165 E CA 1.904 58.314 56.400 0.018 0.000 0.799 165 E CB -0.571 29.145 29.700 0.028 0.000 0.748 165 E HN 0.563 nan 8.360 nan 0.000 0.449 166 N N 0.093 118.804 118.700 0.018 0.000 2.166 166 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 166 N C 1.652 177.150 175.510 -0.020 0.000 1.019 166 N CA 1.320 54.386 53.050 0.027 0.000 0.856 166 N CB -0.206 38.301 38.487 0.033 0.000 0.993 166 N HN 0.317 nan 8.380 nan 0.000 0.426 167 A N 1.335 124.129 122.820 -0.043 0.000 1.898 167 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 167 A C 2.120 179.628 177.584 -0.126 0.000 1.181 167 A CA 1.553 53.538 52.037 -0.087 0.000 0.620 167 A CB -0.723 18.235 19.000 -0.070 0.000 0.819 167 A HN 0.305 nan 8.150 nan 0.000 0.442 168 N N -0.475 118.171 118.700 -0.090 0.000 2.142 168 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 168 N C 1.527 176.897 175.510 -0.233 0.000 1.023 168 N CA 1.514 54.489 53.050 -0.125 0.000 0.852 168 N CB -0.255 38.227 38.487 -0.008 0.000 0.998 168 N HN 0.143 nan 8.380 nan 0.000 0.424 169 V N 0.269 120.092 119.914 -0.150 0.000 2.515 169 V HA -0.055 4.065 4.120 -0.001 0.000 0.250 169 V C 1.968 177.804 176.094 -0.429 0.000 1.058 169 V CA 1.139 63.318 62.300 -0.202 0.000 1.064 169 V CB -0.335 31.489 31.823 0.001 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.116 120.902 121.223 -0.341 0.000 2.093 170 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 170 L C 2.700 179.386 176.870 -0.307 0.000 1.085 170 L CA 1.556 56.178 54.840 -0.363 0.000 0.755 170 L CB -0.668 41.278 42.059 -0.187 0.000 0.904 170 L HN 0.420 nan 8.230 nan 0.000 0.435 171 A N -0.480 122.108 122.820 -0.386 0.000 1.930 171 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 171 A C 2.345 179.617 177.584 -0.519 0.000 1.175 171 A CA 1.035 52.786 52.037 -0.477 0.000 0.627 171 A CB -0.325 18.262 19.000 -0.688 0.000 0.815 171 A HN 0.214 nan 8.150 nan 0.000 0.443 172 R N -1.282 118.886 120.500 -0.553 0.000 2.081 172 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 172 R C 2.090 178.229 176.300 -0.267 0.000 1.131 172 R CA 1.811 57.712 56.100 -0.331 0.000 0.960 172 R CB -1.146 29.014 30.300 -0.235 0.000 0.856 172 R HN 0.794 nan 8.270 nan 0.000 0.436 173 Y N 1.041 121.019 120.300 -0.538 0.000 2.181 173 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 173 Y C 2.165 177.901 175.900 -0.273 0.000 1.146 173 Y CA 1.378 59.159 58.100 -0.532 0.000 1.164 173 Y CB -0.520 37.287 38.460 -1.087 0.000 0.982 173 Y HN 0.034 nan 8.280 nan 0.000 0.515 174 A N -0.356 122.071 122.820 -0.655 0.000 1.902 174 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 174 A C 2.533 179.920 177.584 -0.329 0.000 1.181 174 A CA 1.956 53.633 52.037 -0.600 0.000 0.623 174 A CB -1.493 17.312 19.000 -0.325 0.000 0.818 174 A HN 0.559 nan 8.150 nan 0.000 0.443 175 S N -0.430 115.143 115.700 -0.212 0.000 2.356 175 S HA -0.139 4.331 4.470 -0.001 0.000 0.223 175 S C 1.940 176.492 174.600 -0.079 0.000 1.032 175 S CA 1.519 59.668 58.200 -0.084 0.000 1.005 175 S CB -0.444 62.748 63.200 -0.013 0.000 0.867 175 S HN 0.380 nan 8.310 nan 0.000 0.449 176 I N 1.718 122.227 120.570 -0.101 0.000 2.163 176 I HA -0.191 3.979 4.170 -0.001 0.000 0.243 176 I C 2.696 178.779 176.117 -0.057 0.000 1.085 176 I CA 0.940 62.209 61.300 -0.052 0.000 1.347 176 I CB -2.108 35.879 38.000 -0.021 0.000 1.044 176 I HN 0.420 nan 8.210 nan 0.000 0.408 177 C N 0.515 119.730 119.300 -0.141 0.000 2.413 177 C HA -0.201 4.259 4.460 -0.001 0.000 0.278 177 C C 2.881 177.841 174.990 -0.051 0.000 1.224 177 C CA 0.806 59.758 59.018 -0.109 0.000 1.732 177 C CB -1.200 26.383 27.740 -0.261 0.000 2.050 177 C HN 0.545 nan 8.230 nan 0.000 0.463 178 Q N -0.223 119.539 119.800 -0.063 0.000 2.234 178 Q HA -0.251 4.089 4.340 -0.001 0.000 0.206 178 Q C 2.092 178.097 176.000 0.008 0.000 0.980 178 Q CA 1.260 57.062 55.803 -0.002 0.000 0.869 178 Q CB -0.316 28.437 28.738 0.025 0.000 0.912 178 Q HN 0.595 nan 8.270 nan 0.000 0.436 179 Q N 0.890 120.690 119.800 -0.001 0.000 2.291 179 Q HA -0.069 4.271 4.340 -0.001 0.000 0.205 179 Q C 0.149 176.156 176.000 0.011 0.000 0.970 179 Q CA 1.166 56.973 55.803 0.006 0.000 0.876 179 Q CB 0.211 28.953 28.738 0.006 0.000 0.935 179 Q HN 0.345 nan 8.270 nan 0.000 0.455 180 N N -1.503 117.207 118.700 0.017 0.000 2.275 180 N HA 0.303 5.042 4.740 -0.001 0.000 0.236 180 N C -0.018 175.515 175.510 0.038 0.000 1.154 180 N CA 0.462 53.529 53.050 0.029 0.000 0.866 180 N CB 1.204 39.715 38.487 0.040 0.000 1.093 180 N HN 0.213 nan 8.380 nan 0.000 0.515 181 G N 0.760 109.581 108.800 0.035 0.000 2.153 181 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.252 181 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.252 181 G C -0.099 174.838 174.900 0.062 0.000 0.994 181 G CA 0.006 45.133 45.100 0.046 0.000 0.698 181 G HN 0.335 nan 8.290 nan 0.000 0.521 182 I N 0.576 121.181 120.570 0.059 0.000 2.354 182 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 182 I C 0.587 176.745 176.117 0.067 0.000 0.989 182 I CA -1.157 60.188 61.300 0.076 0.000 1.188 182 I CB 1.977 40.023 38.000 0.076 0.000 1.342 182 I HN -0.144 nan 8.210 nan 0.000 0.457 183 V N 8.912 128.896 119.914 0.116 0.000 2.470 183 V HA 0.176 4.295 4.120 -0.001 0.000 0.276 183 V C -1.938 174.219 176.094 0.105 0.000 1.040 183 V CA -1.227 61.129 62.300 0.094 0.000 1.008 183 V CB 0.683 32.560 31.823 0.091 0.000 0.990 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.334 nan 4.420 nan 0.000 0.293 184 P C -0.858 176.514 177.300 0.120 0.000 1.300 184 P CA -0.420 62.666 63.100 -0.024 0.000 0.792 184 P CB 1.364 32.798 31.700 -0.444 0.000 0.925 185 I N 4.528 125.274 120.570 0.293 0.000 2.312 185 I HA 0.133 4.303 4.170 -0.001 0.000 0.291 185 I C 0.483 176.761 176.117 0.268 0.000 1.031 185 I CA -0.693 60.731 61.300 0.206 0.000 1.293 185 I CB 1.247 39.378 38.000 0.217 0.000 1.403 185 I HN 0.078 nan 8.210 nan 0.000 0.484 186 V N 7.077 127.076 119.914 0.142 0.000 2.368 186 V HA 0.178 4.297 4.120 -0.001 0.000 0.266 186 V C 0.581 176.704 176.094 0.048 0.000 1.045 186 V CA -0.499 61.870 62.300 0.115 0.000 0.899 186 V CB 0.897 32.709 31.823 -0.018 0.000 1.006 186 V HN 0.711 nan 8.190 nan 0.000 0.470 187 E N 8.460 128.707 120.200 0.078 0.000 2.121 187 E HA 0.350 4.699 4.350 -0.001 0.000 0.255 187 E C -2.560 174.068 176.600 0.046 0.000 0.906 187 E CA -1.953 54.478 56.400 0.051 0.000 0.745 187 E CB 1.666 31.404 29.700 0.063 0.000 1.155 187 E HN 0.446 nan 8.360 nan 0.000 0.424 188 P HA 0.187 nan 4.420 nan 0.000 0.227 188 P C -0.820 176.490 177.300 0.015 0.000 1.815 188 P CA -0.322 62.783 63.100 0.009 0.000 1.134 188 P CB 0.308 31.991 31.700 -0.029 0.000 1.795 189 E N 3.367 123.582 120.200 0.025 0.000 2.290 189 E HA 0.218 4.567 4.350 -0.001 0.000 0.277 189 E C -0.559 176.050 176.600 0.015 0.000 1.035 189 E CA -0.521 55.895 56.400 0.028 0.000 0.873 189 E CB 0.494 30.213 29.700 0.032 0.000 1.029 189 E HN 0.380 nan 8.360 nan 0.000 0.419 190 I N 6.549 127.127 120.570 0.014 0.000 2.307 190 I HA 0.148 4.318 4.170 -0.001 0.000 0.289 190 I C 0.165 176.279 176.117 -0.005 0.000 1.021 190 I CA -0.593 60.704 61.300 -0.005 0.000 1.224 190 I CB 0.751 38.743 38.000 -0.013 0.000 1.376 190 I HN 0.468 nan 8.210 nan 0.000 0.470 191 L N 8.501 129.718 121.223 -0.010 0.000 2.506 191 L HA 0.068 4.408 4.340 -0.001 0.000 0.281 191 L C -1.059 175.797 176.870 -0.022 0.000 1.228 191 L CA -0.826 54.008 54.840 -0.011 0.000 0.850 191 L CB 0.203 42.261 42.059 -0.001 0.000 1.110 191 L HN 0.463 nan 8.230 nan 0.000 0.496 192 P HA 0.034 nan 4.420 nan 0.000 0.255 192 P C -0.408 176.779 177.300 -0.188 0.000 1.248 192 P CA -0.108 62.867 63.100 -0.209 0.000 0.807 192 P CB 0.167 31.530 31.700 -0.561 0.000 1.150 193 D N 1.289 121.666 120.400 -0.039 0.000 2.488 193 D HA 0.362 5.001 4.640 -0.001 0.000 0.238 193 D C 1.402 177.794 176.300 0.153 0.000 1.138 193 D CA 1.524 55.559 54.000 0.057 0.000 0.873 193 D CB 0.117 40.957 40.800 0.065 0.000 1.183 193 D HN 0.247 nan 8.370 nan 0.000 0.458 194 G N 1.860 110.724 108.800 0.107 0.000 2.423 194 G HA2 0.011 3.971 3.960 -0.001 0.000 0.684 194 G HA3 0.011 3.971 3.960 -0.001 0.000 0.684 194 G C -0.458 174.437 174.900 -0.009 0.000 1.309 194 G CA -0.193 44.985 45.100 0.130 0.000 0.950 194 G HN 0.503 nan 8.290 nan 0.000 0.587 195 D N -0.876 119.534 120.400 0.015 0.000 2.424 195 D HA 0.103 4.742 4.640 -0.001 0.000 0.220 195 D C 1.001 177.257 176.300 -0.073 0.000 1.150 195 D CA 0.221 54.188 54.000 -0.054 0.000 0.831 195 D CB -0.618 40.181 40.800 -0.002 0.000 0.981 195 D HN 0.858 nan 8.370 nan 0.000 0.500 196 H N 0.201 119.276 119.070 0.008 0.000 2.757 196 H HA 0.275 4.831 4.556 -0.001 0.000 0.370 196 H C 0.007 175.347 175.328 0.020 0.000 1.172 196 H CA -0.143 55.910 56.048 0.007 0.000 1.426 196 H CB 0.626 30.386 29.762 -0.004 0.000 1.438 196 H HN 0.080 nan 8.280 nan 0.000 0.612 197 D N 1.229 121.683 120.400 0.091 0.000 2.506 197 D HA -0.003 4.636 4.640 -0.001 0.000 0.272 197 D C 1.367 177.674 176.300 0.011 0.000 1.214 197 D CA -0.891 53.151 54.000 0.071 0.000 1.067 197 D CB 0.829 41.726 40.800 0.162 0.000 1.117 197 D HN 0.437 nan 8.370 nan 0.000 0.578 198 L N -0.063 121.039 121.223 -0.202 0.000 2.042 198 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 198 L C 2.130 178.955 176.870 -0.075 0.000 1.076 198 L CA 1.916 56.561 54.840 -0.325 0.000 0.749 198 L CB -0.643 40.908 42.059 -0.846 0.000 0.893 198 L HN 0.408 nan 8.230 nan 0.000 0.432 199 K N -0.968 119.420 120.400 -0.019 0.000 2.063 199 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 199 K C 2.280 178.928 176.600 0.080 0.000 1.048 199 K CA 1.724 58.028 56.287 0.028 0.000 0.928 199 K CB -0.258 32.250 32.500 0.013 0.000 0.713 199 K HN 0.165 nan 8.250 nan 0.000 0.442 200 R N 1.162 121.711 120.500 0.081 0.000 2.073 200 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 200 R C 2.397 178.765 176.300 0.113 0.000 1.134 200 R CA 1.778 57.935 56.100 0.096 0.000 0.952 200 R CB -1.049 29.313 30.300 0.104 0.000 0.850 200 R HN 0.354 nan 8.270 nan 0.000 0.433 201 C N 0.358 119.732 119.300 0.122 0.000 2.429 201 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 201 C C 2.694 177.730 174.990 0.077 0.000 1.262 201 C CA 1.438 60.502 59.018 0.077 0.000 1.733 201 C CB -0.972 26.837 27.740 0.115 0.000 2.010 201 C HN 0.692 nan 8.230 nan 0.000 0.483 202 Q N -1.438 118.420 119.800 0.096 0.000 2.050 202 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 202 Q C 2.103 178.177 176.000 0.123 0.000 0.980 202 Q CA 2.273 58.141 55.803 0.109 0.000 0.840 202 Q CB -0.524 28.296 28.738 0.137 0.000 0.898 202 Q HN 0.871 nan 8.270 nan 0.000 0.424 203 Y N 0.259 120.577 120.300 0.030 0.000 2.128 203 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 203 Y C 2.019 177.928 175.900 0.015 0.000 1.154 203 Y CA 1.793 59.908 58.100 0.026 0.000 1.149 203 Y CB -0.316 38.155 38.460 0.019 0.000 0.976 203 Y HN -0.048 nan 8.280 nan 0.000 0.505 204 V N -0.525 119.455 119.914 0.111 0.000 2.343 204 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 204 V C 2.249 178.312 176.094 -0.052 0.000 1.051 204 V CA 2.393 64.696 62.300 0.004 0.000 1.036 204 V CB -1.132 30.703 31.823 0.021 0.000 0.654 204 V HN 0.487 nan 8.190 nan 0.000 0.451 205 T N -0.397 114.148 114.554 -0.016 0.000 2.746 205 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 205 T C 1.806 176.490 174.700 -0.026 0.000 1.039 205 T CA 1.652 63.748 62.100 -0.006 0.000 1.142 205 T CB -0.221 68.665 68.868 0.030 0.000 0.866 205 T HN 0.603 nan 8.240 nan 0.000 0.444 206 E N 0.597 120.765 120.200 -0.054 0.000 2.077 206 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 206 E C 2.403 178.937 176.600 -0.110 0.000 0.989 206 E CA 0.757 57.116 56.400 -0.068 0.000 0.800 206 E CB 0.034 29.683 29.700 -0.085 0.000 0.746 206 E HN 0.217 nan 8.360 nan 0.000 0.452 207 K N 0.534 120.811 120.400 -0.206 0.000 2.057 207 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 207 K C 2.243 178.791 176.600 -0.088 0.000 1.050 207 K CA 0.629 56.805 56.287 -0.185 0.000 0.935 207 K CB -0.678 31.660 32.500 -0.270 0.000 0.715 207 K HN 0.049 nan 8.250 nan 0.000 0.439 208 V N 2.021 121.893 119.914 -0.069 0.000 2.295 208 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 208 V C 2.453 178.528 176.094 -0.033 0.000 1.049 208 V CA 1.468 63.743 62.300 -0.042 0.000 1.024 208 V CB -0.437 31.367 31.823 -0.033 0.000 0.648 208 V HN 0.186 nan 8.190 nan 0.000 0.447 209 L N -0.111 121.108 121.223 -0.007 0.000 2.093 209 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 209 L C 2.702 179.637 176.870 0.110 0.000 1.085 209 L CA 1.423 56.291 54.840 0.048 0.000 0.755 209 L CB -0.792 41.326 42.059 0.098 0.000 0.904 209 L HN 0.373 nan 8.230 nan 0.000 0.435 210 A N 0.140 122.999 122.820 0.065 0.000 1.902 210 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 210 A C 2.542 180.155 177.584 0.049 0.000 1.181 210 A CA 1.660 53.742 52.037 0.075 0.000 0.623 210 A CB -0.588 18.425 19.000 0.021 0.000 0.818 210 A HN 0.392 nan 8.150 nan 0.000 0.443 211 A N -0.586 122.234 122.820 0.001 0.000 1.898 211 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 211 A C 2.228 179.781 177.584 -0.052 0.000 1.181 211 A CA 1.691 53.717 52.037 -0.018 0.000 0.620 211 A CB -0.919 18.065 19.000 -0.027 0.000 0.819 211 A HN 0.358 nan 8.150 nan 0.000 0.442 212 V N -1.407 118.443 119.914 -0.107 0.000 2.287 212 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 212 V C 2.384 178.267 176.094 -0.351 0.000 1.053 212 V CA 2.108 64.257 62.300 -0.253 0.000 1.027 212 V CB -1.004 30.600 31.823 -0.364 0.000 0.646 212 V HN 0.667 nan 8.190 nan 0.000 0.447 213 Y N 0.200 120.481 120.300 -0.031 0.000 2.373 213 Y HA -0.137 4.412 4.550 -0.001 0.000 0.293 213 Y C 2.388 178.283 175.900 -0.008 0.000 1.129 213 Y CA 1.586 59.672 58.100 -0.023 0.000 1.226 213 Y CB -0.350 38.096 38.460 -0.022 0.000 1.000 213 Y HN 0.174 nan 8.280 nan 0.000 0.549 214 K N 0.770 121.218 120.400 0.080 0.000 2.057 214 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 214 K C 2.143 178.763 176.600 0.033 0.000 1.050 214 K CA 1.355 57.676 56.287 0.056 0.000 0.935 214 K CB -0.584 31.939 32.500 0.038 0.000 0.715 214 K HN 0.143 nan 8.250 nan 0.000 0.439 215 A N 0.848 123.671 122.820 0.004 0.000 1.902 215 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 215 A C 2.216 179.828 177.584 0.047 0.000 1.181 215 A CA 1.521 53.578 52.037 0.033 0.000 0.623 215 A CB -0.703 18.275 19.000 -0.037 0.000 0.818 215 A HN 0.316 nan 8.150 nan 0.000 0.443 216 L N -0.503 120.697 121.223 -0.039 0.000 2.079 216 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 216 L C 2.940 179.838 176.870 0.046 0.000 1.081 216 L CA 1.618 56.443 54.840 -0.025 0.000 0.752 216 L CB -0.526 41.495 42.059 -0.062 0.000 0.896 216 L HN 0.556 nan 8.230 nan 0.000 0.433 217 S N -0.193 115.543 115.700 0.060 0.000 2.355 217 S HA -0.191 4.278 4.470 -0.001 0.000 0.222 217 S C 1.610 176.197 174.600 -0.023 0.000 1.031 217 S CA 1.502 59.738 58.200 0.059 0.000 0.993 217 S CB -0.167 63.076 63.200 0.071 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.532 120.902 120.400 -0.050 0.000 2.182 218 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 218 D C 1.322 177.331 176.300 -0.485 0.000 0.986 218 D CA 1.080 54.965 54.000 -0.191 0.000 0.847 218 D CB -0.434 40.296 40.800 -0.116 0.000 0.942 218 D HN 0.613 nan 8.370 nan 0.000 0.467 219 H N -0.724 118.151 119.070 -0.325 0.000 2.524 219 H HA 0.081 4.636 4.556 -0.001 0.000 0.280 219 H C -0.165 175.002 175.328 -0.267 0.000 1.018 219 H CA 0.103 55.951 56.048 -0.333 0.000 1.165 219 H CB -0.031 29.635 29.762 -0.159 0.000 1.411 219 H HN 0.396 nan 8.280 nan 0.000 0.569 220 H N -0.503 118.626 119.070 0.099 0.000 2.770 220 H HA -0.126 4.429 4.556 -0.001 0.000 0.309 220 H C -0.131 175.254 175.328 0.096 0.000 1.206 220 H CA -0.113 55.985 56.048 0.083 0.000 1.147 220 H CB -1.530 28.270 29.762 0.064 0.000 1.422 220 H HN 0.230 nan 8.280 nan 0.000 0.420 221 I N 1.065 121.729 120.570 0.156 0.000 2.496 221 I HA -0.036 4.133 4.170 -0.001 0.000 0.285 221 I C 0.937 177.162 176.117 0.180 0.000 1.080 221 I CA -0.295 61.082 61.300 0.128 0.000 1.404 221 I CB -0.192 37.836 38.000 0.047 0.000 1.403 221 I HN 0.223 nan 8.210 nan 0.000 0.539 222 Y N 6.888 127.215 120.300 0.045 0.000 2.613 222 Y HA 0.195 4.744 4.550 -0.001 0.000 0.354 222 Y C 0.884 176.809 175.900 0.042 0.000 1.063 222 Y CA -0.193 57.934 58.100 0.045 0.000 1.384 222 Y CB 0.407 38.887 38.460 0.033 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.277 124.411 121.223 -0.148 0.000 2.127 223 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 223 L C 1.603 178.271 176.870 -0.337 0.000 1.089 223 L CA 1.482 56.226 54.840 -0.160 0.000 0.757 223 L CB -0.186 41.847 42.059 -0.043 0.000 0.899 223 L HN 0.520 nan 8.230 nan 0.000 0.434 224 E N 0.214 120.005 120.200 -0.682 0.000 2.265 224 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 224 E C 1.741 178.055 176.600 -0.477 0.000 0.996 224 E CA 0.968 57.023 56.400 -0.576 0.000 0.832 224 E CB -0.188 29.155 29.700 -0.595 0.000 0.756 224 E HN 0.425 nan 8.360 nan 0.000 0.491 225 G N 0.529 108.986 108.800 -0.571 0.000 3.609 225 G HA2 0.121 4.080 3.960 -0.001 0.000 0.280 225 G HA3 0.121 4.080 3.960 -0.001 0.000 0.280 225 G C 0.013 174.871 174.900 -0.070 0.000 1.155 225 G CA 0.264 45.300 45.100 -0.106 0.000 0.876 225 G HN 0.223 nan 8.290 nan 0.000 0.535 226 T N -2.315 112.164 114.554 -0.126 0.000 2.865 226 T HA 0.774 5.124 4.350 -0.001 0.000 0.294 226 T C -0.892 173.743 174.700 -0.108 0.000 1.119 226 T CA -0.839 61.212 62.100 -0.083 0.000 1.007 226 T CB 2.305 71.139 68.868 -0.056 0.000 1.225 226 T HN -0.052 nan 8.240 nan 0.000 0.515 227 L N 0.793 121.963 121.223 -0.088 0.000 2.393 227 L HA 0.699 5.039 4.340 -0.001 0.000 0.260 227 L C -1.408 175.405 176.870 -0.095 0.000 1.002 227 L CA -1.316 53.446 54.840 -0.129 0.000 0.818 227 L CB 2.286 44.244 42.059 -0.168 0.000 1.369 227 L HN 0.636 nan 8.230 nan 0.000 0.412 228 L N 2.450 123.584 121.223 -0.148 0.000 2.307 228 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 228 L C -0.500 176.259 176.870 -0.186 0.000 1.023 228 L CA -0.069 54.689 54.840 -0.136 0.000 0.810 228 L CB 1.315 43.285 42.059 -0.148 0.000 1.231 228 L HN 0.526 nan 8.230 nan 0.000 0.423 229 K N 7.143 127.478 120.400 -0.109 0.000 2.540 229 K HA 0.539 4.859 4.320 -0.001 0.000 0.218 229 K C -2.787 173.791 176.600 -0.038 0.000 1.017 229 K CA -1.539 54.697 56.287 -0.084 0.000 1.029 229 K CB 1.047 33.545 32.500 -0.003 0.000 1.348 229 K HN 0.411 nan 8.250 nan 0.000 0.508 230 P HA 0.209 nan 4.420 nan 0.000 0.288 230 P C -1.258 176.155 177.300 0.189 0.000 1.297 230 P CA -0.771 62.352 63.100 0.039 0.000 0.864 230 P CB 1.031 32.731 31.700 -0.000 0.000 1.237 231 N N 0.573 119.373 118.700 0.168 0.000 2.513 231 N HA 0.179 4.918 4.740 -0.001 0.000 0.274 231 N C 0.213 175.866 175.510 0.238 0.000 1.189 231 N CA -0.288 52.870 53.050 0.180 0.000 0.975 231 N CB 0.473 39.014 38.487 0.091 0.000 1.157 231 N HN 0.389 nan 8.380 nan 0.000 0.465 232 M N 0.444 120.133 119.600 0.149 0.000 2.163 232 M HA 0.135 4.615 4.480 -0.001 0.000 0.305 232 M C -0.054 176.259 176.300 0.022 0.000 1.166 232 M CA -0.645 54.646 55.300 -0.014 0.000 1.132 232 M CB 0.890 33.367 32.600 -0.206 0.000 1.413 232 M HN 0.217 nan 8.290 nan 0.000 0.478 233 V N 1.603 121.519 119.914 0.003 0.000 2.368 233 V HA 0.337 4.456 4.120 -0.001 0.000 0.266 233 V C 0.273 176.350 176.094 -0.029 0.000 1.045 233 V CA -0.170 62.139 62.300 0.015 0.000 0.899 233 V CB 0.291 32.139 31.823 0.041 0.000 1.006 233 V HN 1.000 nan 8.190 nan 0.000 0.470 234 T N 4.239 118.772 114.554 -0.035 0.000 2.865 234 T HA 0.672 5.021 4.350 -0.001 0.000 0.294 234 T C -3.069 171.565 174.700 -0.110 0.000 1.119 234 T CA -2.087 59.959 62.100 -0.089 0.000 1.007 234 T CB 2.662 71.498 68.868 -0.053 0.000 1.225 234 T HN 0.361 nan 8.240 nan 0.000 0.515 235 P HA 0.353 nan 4.420 nan 0.000 0.274 235 P C 0.526 177.659 177.300 -0.279 0.000 1.246 235 P CA -0.075 62.895 63.100 -0.215 0.000 0.795 235 P CB 0.227 31.849 31.700 -0.129 0.000 1.006 236 G N 0.056 108.443 108.800 -0.688 0.000 2.636 236 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.246 236 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.246 236 G C 0.933 175.691 174.900 -0.237 0.000 1.216 236 G CA -0.098 44.555 45.100 -0.744 0.000 0.854 236 G HN 0.552 nan 8.290 nan 0.000 0.572 237 H N 1.227 120.226 119.070 -0.117 0.000 2.422 237 H HA -0.100 4.456 4.556 -0.001 0.000 0.298 237 H C 2.536 177.831 175.328 -0.056 0.000 1.098 237 H CA 1.515 57.528 56.048 -0.058 0.000 1.315 237 H CB -0.147 29.601 29.762 -0.023 0.000 1.382 237 H HN 0.480 nan 8.280 nan 0.000 0.523 238 A N -0.061 122.793 122.820 0.057 0.000 2.337 238 A HA 0.107 4.427 4.320 -0.001 0.000 0.227 238 A C 0.875 178.453 177.584 -0.011 0.000 1.259 238 A CA -0.240 51.809 52.037 0.021 0.000 0.870 238 A CB -0.541 18.473 19.000 0.022 0.000 0.927 238 A HN 0.372 nan 8.150 nan 0.000 0.497 239 C N 1.628 120.906 119.300 -0.037 0.000 2.629 239 C HA 0.344 4.804 4.460 -0.001 0.000 0.410 239 C C 2.221 177.218 174.990 0.011 0.000 1.339 239 C CA 0.645 59.650 59.018 -0.022 0.000 1.810 239 C CB -0.452 27.270 27.740 -0.028 0.000 2.549 239 C HN 0.664 nan 8.230 nan 0.000 0.589 240 T N 2.010 116.567 114.554 0.005 0.000 3.067 240 T HA -0.019 4.331 4.350 -0.001 0.000 0.261 240 T C 0.709 175.396 174.700 -0.021 0.000 1.110 240 T CA 0.618 62.715 62.100 -0.006 0.000 1.113 240 T CB -0.109 68.752 68.868 -0.012 0.000 0.917 240 T HN 0.856 nan 8.240 nan 0.000 0.499 241 Q N 1.122 120.912 119.800 -0.017 0.000 2.340 241 Q HA 0.265 4.605 4.340 -0.001 0.000 0.249 241 Q C -0.730 175.188 176.000 -0.137 0.000 0.957 241 Q CA -0.478 55.260 55.803 -0.108 0.000 0.882 241 Q CB 0.558 29.214 28.738 -0.137 0.000 1.235 241 Q HN 0.090 nan 8.270 nan 0.000 0.439 242 K N 2.681 122.913 120.400 -0.280 0.000 2.156 242 K HA 0.394 4.714 4.320 -0.001 0.000 0.254 242 K C -1.358 174.985 176.600 -0.429 0.000 0.950 242 K CA -0.429 55.737 56.287 -0.202 0.000 0.849 242 K CB 1.257 33.685 32.500 -0.119 0.000 1.100 242 K HN 0.494 nan 8.250 nan 0.000 0.434 243 Y N -0.912 119.357 120.300 -0.051 0.000 2.545 243 Y HA 0.234 4.783 4.550 -0.001 0.000 0.348 243 Y C 0.771 176.613 175.900 -0.097 0.000 1.002 243 Y CA -0.872 57.202 58.100 -0.044 0.000 1.039 243 Y CB 1.854 40.303 38.460 -0.019 0.000 1.271 243 Y HN 0.605 nan 8.280 nan 0.000 0.467 244 S N -1.004 114.751 115.700 0.092 0.000 2.669 244 S HA 0.197 4.667 4.470 -0.001 0.000 0.270 244 S C 0.300 174.882 174.600 -0.031 0.000 1.225 244 S CA -0.350 57.841 58.200 -0.015 0.000 0.991 244 S CB 0.606 63.839 63.200 0.055 0.000 0.987 244 S HN 0.807 nan 8.310 nan 0.000 0.552 245 H N 0.281 119.400 119.070 0.082 0.000 2.457 245 H HA 0.037 4.592 4.556 -0.001 0.000 0.294 245 H C 1.657 177.018 175.328 0.055 0.000 1.064 245 H CA 1.690 57.774 56.048 0.060 0.000 1.330 245 H CB -0.040 29.750 29.762 0.048 0.000 1.395 245 H HN 0.650 nan 8.280 nan 0.000 0.541 246 E N 0.677 120.977 120.200 0.166 0.000 2.150 246 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 246 E C 1.795 178.454 176.600 0.098 0.000 0.985 246 E CA 1.034 57.502 56.400 0.113 0.000 0.814 246 E CB 0.045 29.806 29.700 0.102 0.000 0.752 246 E HN 0.607 nan 8.360 nan 0.000 0.466 247 E N 0.001 120.292 120.200 0.150 0.000 2.112 247 E HA -0.037 4.312 4.350 -0.001 0.000 0.190 247 E C 2.059 178.761 176.600 0.170 0.000 0.979 247 E CA 0.493 57.036 56.400 0.238 0.000 0.814 247 E CB -0.045 29.868 29.700 0.355 0.000 0.762 247 E HN 0.257 nan 8.360 nan 0.000 0.460 248 I N 1.482 122.111 120.570 0.098 0.000 2.226 248 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 248 I C 2.580 178.704 176.117 0.011 0.000 1.100 248 I CA 0.970 62.288 61.300 0.031 0.000 1.374 248 I CB -0.288 37.725 38.000 0.021 0.000 1.057 248 I HN 0.079 nan 8.210 nan 0.000 0.413 249 A N 0.272 123.102 122.820 0.016 0.000 1.902 249 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 249 A C 2.259 179.813 177.584 -0.050 0.000 1.181 249 A CA 1.821 53.850 52.037 -0.013 0.000 0.623 249 A CB -0.546 18.464 19.000 0.016 0.000 0.818 249 A HN 0.381 nan 8.150 nan 0.000 0.443 250 M N 0.266 119.793 119.600 -0.121 0.000 2.086 250 M HA 0.003 4.483 4.480 -0.001 0.000 0.261 250 M C 2.141 178.234 176.300 -0.346 0.000 1.067 250 M CA 1.800 56.892 55.300 -0.347 0.000 1.116 250 M CB -0.637 31.534 32.600 -0.715 0.000 1.348 250 M HN 0.352 nan 8.290 nan 0.000 0.407 251 A N -1.303 121.438 122.820 -0.132 0.000 1.930 251 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 251 A C 2.187 179.813 177.584 0.070 0.000 1.175 251 A CA 2.210 54.323 52.037 0.126 0.000 0.627 251 A CB -1.339 17.812 19.000 0.251 0.000 0.815 251 A HN 0.569 nan 8.150 nan 0.000 0.443 252 T N -0.332 114.241 114.554 0.032 0.000 2.701 252 T HA -0.111 4.238 4.350 -0.001 0.000 0.263 252 T C 1.904 176.667 174.700 0.105 0.000 1.040 252 T CA 1.677 63.812 62.100 0.058 0.000 1.147 252 T CB -0.476 68.382 68.868 -0.017 0.000 0.865 252 T HN 0.142 nan 8.240 nan 0.000 0.426 253 V N 1.617 121.584 119.914 0.088 0.000 2.407 253 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 253 V C 2.776 178.946 176.094 0.126 0.000 1.055 253 V CA 1.948 64.335 62.300 0.146 0.000 1.049 253 V CB -1.172 30.716 31.823 0.109 0.000 0.662 253 V HN 0.542 nan 8.190 nan 0.000 0.455 254 T N 0.384 114.967 114.554 0.049 0.000 2.746 254 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 254 T C 2.090 176.848 174.700 0.097 0.000 1.039 254 T CA 1.640 63.773 62.100 0.056 0.000 1.142 254 T CB -0.407 68.479 68.868 0.031 0.000 0.866 254 T HN 0.578 nan 8.240 nan 0.000 0.444 255 A N 1.227 124.107 122.820 0.099 0.000 1.902 255 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 255 A C 2.304 179.935 177.584 0.080 0.000 1.181 255 A CA 1.244 53.334 52.037 0.088 0.000 0.623 255 A CB -0.852 18.197 19.000 0.082 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.443 256 L N -1.303 119.973 121.223 0.088 0.000 2.046 256 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 256 L C 2.811 179.802 176.870 0.201 0.000 1.077 256 L CA 1.401 56.254 54.840 0.021 0.000 0.747 256 L CB -0.469 41.515 42.059 -0.125 0.000 0.896 256 L HN 0.333 nan 8.230 nan 0.000 0.432 257 R N -0.045 120.645 120.500 0.317 0.000 2.152 257 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 257 R C 2.151 178.549 176.300 0.163 0.000 1.117 257 R CA 1.060 57.341 56.100 0.301 0.000 0.981 257 R CB -0.125 30.274 30.300 0.165 0.000 0.870 257 R HN 0.347 nan 8.270 nan 0.000 0.451 258 R N -0.742 119.826 120.500 0.114 0.000 2.297 258 R HA 0.024 4.364 4.340 -0.001 0.000 0.197 258 R C 1.298 177.629 176.300 0.052 0.000 0.943 258 R CA 1.328 57.471 56.100 0.071 0.000 1.038 258 R CB 0.504 30.842 30.300 0.062 0.000 0.957 258 R HN 0.304 nan 8.270 nan 0.000 0.484 259 T N -4.672 109.912 114.554 0.051 0.000 3.010 259 T HA 0.162 4.512 4.350 -0.001 0.000 0.253 259 T C 0.454 175.097 174.700 -0.096 0.000 0.939 259 T CA -0.294 61.819 62.100 0.021 0.000 0.910 259 T CB 0.320 69.221 68.868 0.055 0.000 1.226 259 T HN -0.170 nan 8.240 nan 0.000 0.508 260 V N 4.362 124.194 119.914 -0.136 0.000 2.368 260 V HA 0.403 4.523 4.120 -0.001 0.000 0.266 260 V C -2.539 173.483 176.094 -0.120 0.000 1.045 260 V CA -2.062 59.984 62.300 -0.423 0.000 0.899 260 V CB 0.541 32.030 31.823 -0.557 0.000 1.006 260 V HN 0.225 nan 8.190 nan 0.000 0.470 261 P HA 0.114 nan 4.420 nan 0.000 0.266 261 P C -2.002 175.377 177.300 0.133 0.000 1.195 261 P CA -0.938 62.109 63.100 -0.088 0.000 0.768 261 P CB 0.168 31.768 31.700 -0.167 0.000 0.838 262 P HA -0.221 nan 4.420 nan 0.000 0.218 262 P C 1.155 178.490 177.300 0.059 0.000 1.146 262 P CA 1.724 64.814 63.100 -0.016 0.000 0.813 262 P CB -0.279 31.344 31.700 -0.128 0.000 0.778 263 A N -0.743 122.093 122.820 0.027 0.000 2.019 263 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 263 A C 1.077 178.655 177.584 -0.011 0.000 1.164 263 A CA 0.733 52.768 52.037 -0.004 0.000 0.644 263 A CB -1.364 17.617 19.000 -0.031 0.000 0.805 263 A HN 0.046 nan 8.150 nan 0.000 0.449 264 V N 1.335 121.269 119.914 0.034 0.000 2.493 264 V HA -0.029 4.091 4.120 -0.001 0.000 0.292 264 V C 1.668 177.766 176.094 0.007 0.000 1.016 264 V CA 0.962 63.249 62.300 -0.021 0.000 1.097 264 V CB 0.471 32.227 31.823 -0.112 0.000 0.947 264 V HN 0.559 nan 8.190 nan 0.000 0.479 265 T N 3.680 118.156 114.554 -0.129 0.000 2.788 265 T HA 0.095 4.444 4.350 -0.001 0.000 0.268 265 T C 0.751 175.347 174.700 -0.174 0.000 1.044 265 T CA 1.421 63.378 62.100 -0.238 0.000 1.139 265 T CB -0.014 68.575 68.868 -0.464 0.000 0.867 265 T HN 0.983 nan 8.240 nan 0.000 0.454 266 G N -0.520 108.178 108.800 -0.170 0.000 2.632 266 G HA2 0.501 4.460 3.960 -0.001 0.000 0.292 266 G HA3 0.501 4.460 3.960 -0.001 0.000 0.292 266 G C -2.027 172.709 174.900 -0.274 0.000 1.465 266 G CA -0.660 44.337 45.100 -0.172 0.000 0.824 266 G HN 0.057 nan 8.290 nan 0.000 0.509 267 V N 1.338 121.053 119.914 -0.331 0.000 2.378 267 V HA 0.622 4.742 4.120 -0.001 0.000 0.288 267 V C 0.174 175.951 176.094 -0.528 0.000 1.016 267 V CA -0.400 61.585 62.300 -0.526 0.000 0.840 267 V CB 1.440 32.812 31.823 -0.751 0.000 0.994 267 V HN 1.063 nan 8.190 nan 0.000 0.431 268 T N 2.008 116.294 114.554 -0.447 0.000 2.947 268 T HA 0.582 4.931 4.350 -0.001 0.000 0.337 268 T C -0.468 174.106 174.700 -0.209 0.000 1.139 268 T CA -0.411 61.504 62.100 -0.309 0.000 0.992 268 T CB -0.196 68.527 68.868 -0.242 0.000 1.043 268 T HN 0.127 nan 8.240 nan 0.000 0.498 269 F N 3.468 123.433 119.950 0.025 0.000 2.572 269 F HA 0.342 4.868 4.527 -0.001 0.000 0.370 269 F C 0.886 176.847 175.800 0.268 0.000 1.103 269 F CA -1.206 56.874 58.000 0.133 0.000 1.286 269 F CB 0.198 39.313 39.000 0.192 0.000 1.105 269 F HN 0.554 nan 8.300 nan 0.000 0.583 270 L N 0.595 122.065 121.223 0.412 0.000 2.439 270 L HA 0.483 4.822 4.340 -0.001 0.000 0.261 270 L C 0.867 177.924 176.870 0.312 0.000 1.153 270 L CA -0.105 54.936 54.840 0.336 0.000 0.808 270 L CB 0.674 42.848 42.059 0.192 0.000 1.126 270 L HN 0.605 nan 8.230 nan 0.000 0.460 271 S N -0.713 115.068 115.700 0.134 0.000 2.503 271 S HA 0.202 4.671 4.470 -0.001 0.000 0.217 271 S C 1.335 175.908 174.600 -0.044 0.000 0.999 271 S CA 0.085 58.195 58.200 -0.151 0.000 0.914 271 S CB -0.790 62.078 63.200 -0.553 0.000 0.782 271 S HN 1.460 nan 8.310 nan 0.000 0.520 272 G N 1.600 110.415 108.800 0.026 0.000 2.293 272 G HA2 0.120 4.080 3.960 -0.001 0.000 0.271 272 G HA3 0.120 4.080 3.960 -0.001 0.000 0.271 272 G C 1.095 176.037 174.900 0.070 0.000 0.857 272 G CA 0.295 45.423 45.100 0.046 0.000 1.221 272 G HN 1.735 nan 8.290 nan 0.000 0.445 273 G N -0.865 107.965 108.800 0.050 0.000 2.217 273 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.246 273 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.246 273 G C 0.518 175.440 174.900 0.037 0.000 0.990 273 G CA 0.764 45.909 45.100 0.075 0.000 0.627 273 G HN 1.043 nan 8.290 nan 0.000 0.522 274 Q N 1.313 121.118 119.800 0.009 0.000 2.373 274 Q HA 0.502 4.841 4.340 -0.001 0.000 0.255 274 Q C 1.093 177.054 176.000 -0.065 0.000 0.980 274 Q CA 0.331 56.123 55.803 -0.019 0.000 0.882 274 Q CB 0.941 29.648 28.738 -0.053 0.000 1.249 274 Q HN 0.678 nan 8.270 nan 0.000 0.438 275 S N 0.829 116.502 115.700 -0.044 0.000 2.608 275 S HA 0.025 4.495 4.470 -0.001 0.000 0.261 275 S C 0.715 175.270 174.600 -0.075 0.000 1.314 275 S CA -0.527 57.645 58.200 -0.045 0.000 0.992 275 S CB 0.756 63.945 63.200 -0.018 0.000 0.935 275 S HN 0.668 nan 8.310 nan 0.000 0.564 276 E N 0.470 120.635 120.200 -0.058 0.000 2.058 276 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 276 E C 1.900 178.460 176.600 -0.067 0.000 0.997 276 E CA 1.549 57.906 56.400 -0.071 0.000 0.801 276 E CB -0.200 29.484 29.700 -0.027 0.000 0.746 276 E HN 0.788 nan 8.360 nan 0.000 0.450 277 E N 1.112 121.301 120.200 -0.019 0.000 2.047 277 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 277 E C 1.909 178.514 176.600 0.007 0.000 0.987 277 E CA 1.456 57.868 56.400 0.020 0.000 0.799 277 E CB -0.043 29.687 29.700 0.050 0.000 0.752 277 E HN 0.281 nan 8.360 nan 0.000 0.449 278 E N -0.362 119.843 120.200 0.009 0.000 2.058 278 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 278 E C 1.941 178.535 176.600 -0.009 0.000 0.997 278 E CA 1.295 57.716 56.400 0.036 0.000 0.801 278 E CB -0.277 29.459 29.700 0.061 0.000 0.746 278 E HN 0.291 nan 8.360 nan 0.000 0.450 279 A N 0.413 123.184 122.820 -0.083 0.000 1.908 279 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 279 A C 2.375 179.951 177.584 -0.013 0.000 1.181 279 A CA 1.932 53.882 52.037 -0.145 0.000 0.627 279 A CB -0.536 18.169 19.000 -0.492 0.000 0.818 279 A HN 0.313 nan 8.150 nan 0.000 0.445 280 S N -0.324 115.337 115.700 -0.064 0.000 2.371 280 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 280 S C 1.797 176.360 174.600 -0.061 0.000 1.029 280 S CA 1.247 59.355 58.200 -0.153 0.000 0.978 280 S CB -0.423 62.492 63.200 -0.474 0.000 0.833 280 S HN 0.545 nan 8.310 nan 0.000 0.466 281 I N 2.195 122.759 120.570 -0.009 0.000 2.226 281 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 281 I C 2.095 178.160 176.117 -0.086 0.000 1.100 281 I CA 0.876 62.143 61.300 -0.056 0.000 1.374 281 I CB -0.419 37.390 38.000 -0.318 0.000 1.057 281 I HN 0.235 nan 8.210 nan 0.000 0.413 282 N N 0.777 119.457 118.700 -0.032 0.000 2.188 282 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 282 N C 1.832 177.334 175.510 -0.013 0.000 1.018 282 N CA 1.074 54.139 53.050 0.025 0.000 0.858 282 N CB -0.349 38.163 38.487 0.042 0.000 0.989 282 N HN 0.204 nan 8.380 nan 0.000 0.426 283 L N 1.624 122.851 121.223 0.008 0.000 2.083 283 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 283 L C 1.802 178.705 176.870 0.055 0.000 1.083 283 L CA 1.557 56.417 54.840 0.032 0.000 0.752 283 L CB -0.944 41.186 42.059 0.118 0.000 0.899 283 L HN 0.093 nan 8.230 nan 0.000 0.433 284 N N -0.326 118.408 118.700 0.056 0.000 2.106 284 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 284 N C 1.846 177.395 175.510 0.066 0.000 1.029 284 N CA 1.624 54.723 53.050 0.082 0.000 0.848 284 N CB -0.258 38.308 38.487 0.132 0.000 1.007 284 N HN 0.433 nan 8.380 nan 0.000 0.423 285 A N 0.345 123.195 122.820 0.049 0.000 1.933 285 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 285 A C 2.296 179.910 177.584 0.049 0.000 1.175 285 A CA 1.066 53.136 52.037 0.055 0.000 0.628 285 A CB -0.773 18.274 19.000 0.079 0.000 0.814 285 A HN 0.423 nan 8.150 nan 0.000 0.444 286 I N -0.063 120.528 120.570 0.034 0.000 2.179 286 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 286 I C 2.090 178.262 176.117 0.092 0.000 1.088 286 I CA 1.194 62.520 61.300 0.042 0.000 1.357 286 I CB -0.333 37.660 38.000 -0.011 0.000 1.051 286 I HN 0.359 nan 8.210 nan 0.000 0.409 287 N N 0.690 119.450 118.700 0.100 0.000 2.459 287 N HA -0.112 4.628 4.740 -0.001 0.000 0.181 287 N C 1.394 176.952 175.510 0.080 0.000 1.046 287 N CA 0.908 54.021 53.050 0.106 0.000 0.904 287 N CB 0.087 38.639 38.487 0.107 0.000 0.964 287 N HN 0.430 nan 8.380 nan 0.000 0.444 288 K N 0.081 120.523 120.400 0.069 0.000 2.393 288 K HA 0.096 4.416 4.320 -0.001 0.000 0.193 288 K C 0.452 177.089 176.600 0.062 0.000 1.026 288 K CA -0.245 56.078 56.287 0.060 0.000 1.064 288 K CB 0.379 32.910 32.500 0.053 0.000 0.833 288 K HN 0.028 nan 8.250 nan 0.000 0.521 289 C N 2.723 122.059 119.300 0.060 0.000 2.590 289 C HA 0.042 4.502 4.460 -0.001 0.000 0.411 289 C C -1.049 173.975 174.990 0.057 0.000 1.420 289 C CA -1.548 57.500 59.018 0.050 0.000 1.643 289 C CB 0.413 28.173 27.740 0.033 0.000 2.528 289 C HN 0.307 nan 8.230 nan 0.000 0.606 290 P HA -0.132 nan 4.420 nan 0.000 0.216 290 P C 0.318 177.622 177.300 0.008 0.000 1.154 290 P CA 1.191 64.360 63.100 0.115 0.000 0.865 290 P CB -0.121 31.734 31.700 0.258 0.000 0.789 291 L N -0.820 120.376 121.223 -0.044 0.000 2.516 291 L HA -0.052 4.287 4.340 -0.001 0.000 0.288 291 L C 1.087 177.921 176.870 -0.059 0.000 1.246 291 L CA -0.313 54.480 54.840 -0.078 0.000 0.844 291 L CB -0.402 41.613 42.059 -0.073 0.000 1.106 291 L HN -0.008 nan 8.230 nan 0.000 0.509 292 L N 2.281 123.448 121.223 -0.094 0.000 2.360 292 L HA 0.149 4.489 4.340 -0.001 0.000 0.276 292 L C -0.486 176.266 176.870 -0.197 0.000 1.121 292 L CA -0.199 54.565 54.840 -0.127 0.000 0.845 292 L CB 0.314 42.287 42.059 -0.144 0.000 1.143 292 L HN 0.516 nan 8.230 nan 0.000 0.452 293 K N 6.288 126.555 120.400 -0.221 0.000 2.449 293 K HA 0.373 4.693 4.320 -0.001 0.000 0.257 293 K C -1.988 174.266 176.600 -0.576 0.000 0.989 293 K CA -1.286 54.769 56.287 -0.387 0.000 0.916 293 K CB 1.371 33.875 32.500 0.006 0.000 1.136 293 K HN 0.315 nan 8.250 nan 0.000 0.439 294 P HA -0.021 nan 4.420 nan 0.000 0.242 294 P C -0.953 175.920 177.300 -0.711 0.000 1.197 294 P CA 0.300 62.852 63.100 -0.914 0.000 0.765 294 P CB 0.202 31.293 31.700 -1.015 0.000 0.936 295 W N -1.554 119.711 121.300 -0.058 0.000 3.083 295 W HA 0.699 5.359 4.660 -0.001 0.000 0.333 295 W C -0.637 175.841 176.519 -0.069 0.000 1.217 295 W CA -1.910 55.387 57.345 -0.081 0.000 1.170 295 W CB 0.753 30.144 29.460 -0.115 0.000 1.437 295 W HN -0.324 nan 8.180 nan 0.000 0.557 296 A N 2.163 125.098 122.820 0.191 0.000 2.511 296 A HA 0.474 4.794 4.320 -0.001 0.000 0.242 296 A C -0.577 177.062 177.584 0.091 0.000 1.069 296 A CA 0.085 52.176 52.037 0.090 0.000 0.763 296 A CB 0.193 19.187 19.000 -0.010 0.000 1.001 296 A HN 0.618 nan 8.150 nan 0.000 0.498 297 L N 3.359 124.655 121.223 0.121 0.000 2.337 297 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 297 L C 0.456 177.423 176.870 0.163 0.000 1.018 297 L CA -0.152 54.786 54.840 0.162 0.000 0.876 297 L CB 1.206 43.456 42.059 0.317 0.000 1.236 297 L HN 0.921 nan 8.230 nan 0.000 0.436 298 T N 1.663 116.253 114.554 0.059 0.000 2.573 298 T HA 0.668 5.017 4.350 -0.001 0.000 0.259 298 T C -1.113 173.627 174.700 0.068 0.000 0.886 298 T CA -0.340 61.795 62.100 0.058 0.000 1.110 298 T CB 1.171 69.943 68.868 -0.161 0.000 1.421 298 T HN 0.209 nan 8.240 nan 0.000 0.523 299 F N 0.044 119.847 119.950 -0.245 0.000 2.556 299 F HA 0.848 5.374 4.527 -0.001 0.000 0.327 299 F C 0.052 175.639 175.800 -0.356 0.000 1.059 299 F CA -1.206 56.473 58.000 -0.534 0.000 0.953 299 F CB 1.683 39.888 39.000 -1.326 0.000 1.227 299 F HN 0.358 nan 8.300 nan 0.000 0.478 300 S N 1.834 117.475 115.700 -0.097 0.000 2.440 300 S HA 0.389 4.858 4.470 -0.001 0.000 0.142 300 S C -1.846 172.966 174.600 0.352 0.000 1.578 300 S CA -0.411 57.821 58.200 0.054 0.000 1.260 300 S CB -0.651 62.571 63.200 0.038 0.000 1.407 300 S HN 0.506 nan 8.310 nan 0.000 0.392 301 Y N 1.005 121.484 120.300 0.298 0.000 2.323 301 Y HA 0.633 5.182 4.550 -0.001 0.000 0.331 301 Y C 1.270 177.262 175.900 0.153 0.000 1.092 301 Y CA -0.607 57.622 58.100 0.215 0.000 1.150 301 Y CB 1.205 39.785 38.460 0.199 0.000 1.200 301 Y HN 0.478 nan 8.280 nan 0.000 0.472 302 G N 2.451 111.405 108.800 0.256 0.000 2.571 302 G HA2 0.017 3.976 3.960 -0.001 0.000 0.225 302 G HA3 0.017 3.976 3.960 -0.001 0.000 0.225 302 G C 1.332 176.302 174.900 0.117 0.000 1.731 302 G CA -0.203 44.987 45.100 0.150 0.000 0.858 302 G HN 0.539 nan 8.290 nan 0.000 0.611 303 R N 0.699 121.239 120.500 0.067 0.000 2.105 303 R HA 0.034 4.373 4.340 -0.001 0.000 0.239 303 R C 2.699 179.010 176.300 0.018 0.000 1.135 303 R CA 1.201 57.324 56.100 0.040 0.000 0.967 303 R CB -0.337 29.969 30.300 0.011 0.000 0.861 303 R HN 0.336 nan 8.270 nan 0.000 0.442 304 A N 0.207 122.998 122.820 -0.048 0.000 2.216 304 A HA -0.044 4.275 4.320 -0.001 0.000 0.214 304 A C 1.788 179.395 177.584 0.039 0.000 1.160 304 A CA 0.974 52.941 52.037 -0.117 0.000 0.725 304 A CB -0.112 18.575 19.000 -0.521 0.000 0.784 304 A HN 0.238 nan 8.150 nan 0.000 0.472 305 L N -2.481 118.829 121.223 0.145 0.000 2.749 305 L HA 0.101 4.441 4.340 -0.001 0.000 0.242 305 L C 2.130 179.137 176.870 0.228 0.000 1.103 305 L CA 0.330 55.304 54.840 0.223 0.000 0.906 305 L CB 0.198 42.459 42.059 0.336 0.000 1.228 305 L HN 0.384 nan 8.230 nan 0.000 0.517 306 Q N -0.747 119.144 119.800 0.150 0.000 2.378 306 Q HA 0.196 4.535 4.340 -0.001 0.000 0.229 306 Q C 2.192 178.280 176.000 0.147 0.000 0.882 306 Q CA 0.567 56.460 55.803 0.149 0.000 0.936 306 Q CB 0.515 29.349 28.738 0.160 0.000 1.092 306 Q HN 0.393 nan 8.270 nan 0.000 0.535 307 A N 1.442 124.322 122.820 0.100 0.000 1.873 307 A HA -0.326 3.993 4.320 -0.001 0.000 0.219 307 A C 2.227 179.863 177.584 0.087 0.000 1.269 307 A CA 2.490 54.571 52.037 0.073 0.000 0.671 307 A CB -1.073 17.951 19.000 0.040 0.000 0.842 307 A HN 0.300 nan 8.150 nan 0.000 0.460 308 S N -0.464 115.288 115.700 0.088 0.000 2.382 308 S HA -0.007 4.463 4.470 -0.001 0.000 0.228 308 S C 2.293 176.971 174.600 0.131 0.000 1.027 308 S CA 1.319 59.575 58.200 0.092 0.000 0.991 308 S CB -0.597 62.651 63.200 0.079 0.000 0.823 308 S HN 0.890 nan 8.310 nan 0.000 0.469 309 A N 1.429 124.348 122.820 0.166 0.000 1.883 309 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 309 A C 2.132 179.883 177.584 0.279 0.000 1.186 309 A CA 1.492 53.655 52.037 0.211 0.000 0.624 309 A CB -0.806 18.319 19.000 0.208 0.000 0.822 309 A HN 0.420 nan 8.150 nan 0.000 0.444 310 L N -0.105 121.277 121.223 0.266 0.000 2.042 310 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 310 L C 2.353 179.342 176.870 0.199 0.000 1.076 310 L CA 2.632 57.616 54.840 0.240 0.000 0.749 310 L CB -0.415 41.688 42.059 0.074 0.000 0.893 310 L HN 0.485 nan 8.230 nan 0.000 0.432 311 K N -0.870 119.608 120.400 0.130 0.000 2.025 311 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 311 K C 2.017 178.677 176.600 0.099 0.000 1.049 311 K CA 1.202 57.535 56.287 0.077 0.000 0.933 311 K CB -0.244 32.289 32.500 0.055 0.000 0.714 311 K HN 0.407 nan 8.250 nan 0.000 0.438 312 A N 0.690 123.596 122.820 0.144 0.000 1.940 312 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 312 A C 1.878 179.593 177.584 0.218 0.000 1.176 312 A CA 1.492 53.620 52.037 0.152 0.000 0.631 312 A CB -0.985 18.109 19.000 0.157 0.000 0.814 312 A HN 0.733 nan 8.150 nan 0.000 0.446 313 W N 0.178 121.526 121.300 0.079 0.000 2.378 313 W HA 0.108 4.767 4.660 -0.001 0.000 0.313 313 W C 1.663 178.224 176.519 0.070 0.000 1.197 313 W CA 1.953 59.362 57.345 0.107 0.000 1.304 313 W CB -0.740 28.811 29.460 0.153 0.000 1.148 313 W HN 0.721 nan 8.180 nan 0.000 0.494 314 G N -0.153 108.546 108.800 -0.169 0.000 2.200 314 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.267 314 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.267 314 G C 1.248 175.675 174.900 -0.788 0.000 0.993 314 G CA 1.215 46.086 45.100 -0.381 0.000 0.701 314 G HN 1.598 nan 8.290 nan 0.000 0.524 315 G N -1.550 106.146 108.800 -1.841 0.000 2.147 315 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 315 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 315 G C 0.065 174.453 174.900 -0.854 0.000 1.005 315 G CA 1.014 44.988 45.100 -1.876 0.000 0.713 315 G HN 1.125 nan 8.290 nan 0.000 0.515 316 K N -0.058 119.968 120.400 -0.624 0.000 2.450 316 K HA 0.391 4.710 4.320 -0.001 0.000 0.257 316 K C 1.161 177.890 176.600 0.215 0.000 0.953 316 K CA -0.822 55.392 56.287 -0.122 0.000 0.844 316 K CB 1.550 33.991 32.500 -0.097 0.000 1.103 316 K HN 0.087 nan 8.250 nan 0.000 0.429 317 K N 1.579 122.074 120.400 0.159 0.000 2.228 317 K HA -0.251 4.069 4.320 -0.001 0.000 0.205 317 K C 0.873 177.645 176.600 0.287 0.000 1.045 317 K CA 1.714 58.149 56.287 0.246 0.000 0.931 317 K CB 0.082 32.545 32.500 -0.062 0.000 0.727 317 K HN 0.518 nan 8.250 nan 0.000 0.458 318 E N 0.805 121.107 120.200 0.169 0.000 2.118 318 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 318 E C 0.820 177.523 176.600 0.171 0.000 0.992 318 E CA 1.212 57.694 56.400 0.136 0.000 0.804 318 E CB -0.208 29.538 29.700 0.077 0.000 0.741 318 E HN 0.426 nan 8.360 nan 0.000 0.458 319 N N 0.565 119.401 118.700 0.227 0.000 2.362 319 N HA 0.036 4.775 4.740 -0.001 0.000 0.204 319 N C 1.083 176.770 175.510 0.295 0.000 1.166 319 N CA -0.395 52.798 53.050 0.237 0.000 0.831 319 N CB 0.179 38.804 38.487 0.231 0.000 1.008 319 N HN 0.031 nan 8.380 nan 0.000 0.472 320 L N 1.756 123.160 121.223 0.303 0.000 1.971 320 L HA -0.247 4.093 4.340 -0.001 0.000 0.215 320 L C 2.200 179.148 176.870 0.130 0.000 1.072 320 L CA 1.946 56.924 54.840 0.230 0.000 0.758 320 L CB -0.379 41.814 42.059 0.224 0.000 0.889 320 L HN 0.033 nan 8.230 nan 0.000 0.433 321 K N -1.177 119.292 120.400 0.114 0.000 2.148 321 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 321 K C 1.956 178.609 176.600 0.088 0.000 1.050 321 K CA 1.055 57.392 56.287 0.082 0.000 0.942 321 K CB -0.194 32.348 32.500 0.070 0.000 0.724 321 K HN 0.495 nan 8.250 nan 0.000 0.446 322 A N 1.032 123.917 122.820 0.108 0.000 1.902 322 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 322 A C 2.315 179.971 177.584 0.120 0.000 1.181 322 A CA 1.805 53.904 52.037 0.104 0.000 0.623 322 A CB -0.823 18.242 19.000 0.109 0.000 0.818 322 A HN 0.445 nan 8.150 nan 0.000 0.443 323 A N -0.549 122.365 122.820 0.157 0.000 1.858 323 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 323 A C 2.127 179.792 177.584 0.135 0.000 1.190 323 A CA 1.671 53.813 52.037 0.175 0.000 0.617 323 A CB -0.708 18.433 19.000 0.234 0.000 0.827 323 A HN 0.643 nan 8.150 nan 0.000 0.443 324 Q N -0.863 118.994 119.800 0.096 0.000 2.135 324 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 324 Q C 1.985 178.053 176.000 0.114 0.000 0.981 324 Q CA 1.296 57.163 55.803 0.106 0.000 0.856 324 Q CB -0.205 28.567 28.738 0.056 0.000 0.902 324 Q HN 0.578 nan 8.270 nan 0.000 0.425 325 E N 0.677 120.926 120.200 0.081 0.000 2.118 325 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 325 E C 1.877 178.509 176.600 0.054 0.000 0.992 325 E CA 0.921 57.353 56.400 0.053 0.000 0.804 325 E CB 0.153 29.883 29.700 0.050 0.000 0.741 325 E HN 0.319 nan 8.360 nan 0.000 0.458 326 E N -0.136 120.118 120.200 0.090 0.000 2.072 326 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 326 E C 1.993 178.659 176.600 0.110 0.000 0.985 326 E CA 0.683 57.138 56.400 0.093 0.000 0.801 326 E CB -0.641 29.128 29.700 0.115 0.000 0.750 326 E HN 0.355 nan 8.360 nan 0.000 0.452 327 Y N 1.787 122.096 120.300 0.015 0.000 2.145 327 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 327 Y C 2.232 178.125 175.900 -0.011 0.000 1.145 327 Y CA 1.022 59.121 58.100 -0.002 0.000 1.148 327 Y CB -0.575 37.868 38.460 -0.027 0.000 0.981 327 Y HN -0.199 nan 8.280 nan 0.000 0.507 328 V N 1.168 120.927 119.914 -0.258 0.000 2.332 328 V HA -0.347 3.773 4.120 -0.001 0.000 0.248 328 V C 2.385 178.343 176.094 -0.225 0.000 1.055 328 V CA 2.439 64.537 62.300 -0.336 0.000 1.038 328 V CB -0.649 31.088 31.823 -0.142 0.000 0.651 328 V HN 0.360 nan 8.190 nan 0.000 0.450 329 K N -0.491 119.842 120.400 -0.111 0.000 2.097 329 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 329 K C 2.370 178.912 176.600 -0.098 0.000 1.049 329 K CA 1.061 57.308 56.287 -0.068 0.000 0.933 329 K CB -0.183 32.310 32.500 -0.012 0.000 0.717 329 K HN 0.279 nan 8.250 nan 0.000 0.442 330 R N 0.255 120.685 120.500 -0.116 0.000 2.119 330 R HA 0.042 4.382 4.340 -0.001 0.000 0.222 330 R C 2.134 178.287 176.300 -0.245 0.000 1.088 330 R CA 1.072 57.087 56.100 -0.142 0.000 0.984 330 R CB -0.841 29.432 30.300 -0.045 0.000 0.884 330 R HN 0.200 nan 8.270 nan 0.000 0.447 331 A N 1.136 123.775 122.820 -0.301 0.000 1.902 331 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 331 A C 2.316 179.772 177.584 -0.213 0.000 1.181 331 A CA 1.053 52.913 52.037 -0.295 0.000 0.623 331 A CB -0.526 18.210 19.000 -0.440 0.000 0.818 331 A HN 0.184 nan 8.150 nan 0.000 0.443 332 L N -0.861 120.256 121.223 -0.178 0.000 2.056 332 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 332 L C 3.106 179.908 176.870 -0.113 0.000 1.078 332 L CA 0.936 55.715 54.840 -0.102 0.000 0.749 332 L CB -0.557 41.465 42.059 -0.061 0.000 0.901 332 L HN 0.436 nan 8.230 nan 0.000 0.433 333 A N 0.347 123.057 122.820 -0.183 0.000 1.883 333 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 333 A C 2.041 179.290 177.584 -0.559 0.000 1.186 333 A CA 1.940 53.760 52.037 -0.361 0.000 0.624 333 A CB -0.559 18.161 19.000 -0.466 0.000 0.822 333 A HN 0.447 nan 8.150 nan 0.000 0.444 334 N N -0.348 118.023 118.700 -0.548 0.000 2.396 334 N HA -0.077 4.662 4.740 -0.001 0.000 0.180 334 N C 1.896 177.212 175.510 -0.323 0.000 1.028 334 N CA 1.187 53.833 53.050 -0.673 0.000 0.893 334 N CB -0.173 37.472 38.487 -1.404 0.000 0.967 334 N HN 0.492 nan 8.380 nan 0.000 0.440 335 S N 0.846 116.468 115.700 -0.130 0.000 2.383 335 S HA 0.073 4.542 4.470 -0.001 0.000 0.227 335 S C 1.967 176.602 174.600 0.058 0.000 1.026 335 S CA 0.507 58.763 58.200 0.093 0.000 0.981 335 S CB -0.023 63.215 63.200 0.063 0.000 0.818 335 S HN 0.198 nan 8.310 nan 0.000 0.472 336 L N 0.895 122.128 121.223 0.017 0.000 2.109 336 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 336 L C 2.961 179.881 176.870 0.084 0.000 1.086 336 L CA 1.018 55.902 54.840 0.073 0.000 0.760 336 L CB -0.719 41.428 42.059 0.146 0.000 0.910 336 L HN 0.391 nan 8.230 nan 0.000 0.437 337 A N 0.312 123.139 122.820 0.011 0.000 1.883 337 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 337 A C 2.399 180.030 177.584 0.077 0.000 1.186 337 A CA 1.828 53.881 52.037 0.027 0.000 0.624 337 A CB -1.249 17.674 19.000 -0.128 0.000 0.822 337 A HN 0.706 nan 8.150 nan 0.000 0.444 338 C N -1.460 117.904 119.300 0.105 0.000 2.485 338 C HA 0.129 4.588 4.460 -0.001 0.000 0.283 338 C C 1.925 176.979 174.990 0.107 0.000 1.478 338 C CA 0.779 59.886 59.018 0.147 0.000 1.741 338 C CB -1.661 26.204 27.740 0.208 0.000 1.675 338 C HN 0.627 nan 8.230 nan 0.000 0.573 339 Q N 0.191 120.045 119.800 0.091 0.000 2.246 339 Q HA 0.271 4.610 4.340 -0.001 0.000 0.222 339 Q C 1.554 177.597 176.000 0.071 0.000 0.851 339 Q CA 0.504 56.351 55.803 0.073 0.000 0.945 339 Q CB 0.662 29.438 28.738 0.063 0.000 1.122 339 Q HN 0.790 nan 8.270 nan 0.000 0.508 340 G N 2.735 111.585 108.800 0.083 0.000 2.160 340 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.244 340 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.244 340 G C 0.190 175.134 174.900 0.072 0.000 1.022 340 G CA 0.736 45.883 45.100 0.078 0.000 0.741 340 G HN 0.400 nan 8.290 nan 0.000 0.508 341 K N -1.109 119.344 120.400 0.088 0.000 2.972 341 K HA 0.472 4.791 4.320 -0.001 0.000 0.209 341 K C -0.260 176.404 176.600 0.106 0.000 1.128 341 K CA -0.935 55.395 56.287 0.072 0.000 1.024 341 K CB 0.804 33.334 32.500 0.052 0.000 0.754 341 K HN 0.271 nan 8.250 nan 0.000 0.454 342 Y N 2.260 122.552 120.300 -0.012 0.000 2.361 342 Y HA 0.407 4.956 4.550 -0.001 0.000 0.332 342 Y C -0.641 175.240 175.900 -0.031 0.000 1.101 342 Y CA -0.255 57.830 58.100 -0.024 0.000 1.137 342 Y CB 1.742 40.182 38.460 -0.033 0.000 1.207 342 Y HN 0.276 nan 8.280 nan 0.000 0.463 343 T N 6.508 120.540 114.554 -0.870 0.000 2.949 343 T HA 0.500 4.849 4.350 -0.001 0.000 0.300 343 T C -3.038 171.097 174.700 -0.941 0.000 0.988 343 T CA -1.988 59.702 62.100 -0.683 0.000 0.993 343 T CB 1.601 70.281 68.868 -0.312 0.000 0.984 343 T HN 0.494 nan 8.240 nan 0.000 0.442 344 P HA 0.109 nan 4.420 nan 0.000 0.270 344 P C 0.985 178.156 177.300 -0.215 0.000 1.227 344 P CA 0.557 63.420 63.100 -0.395 0.000 0.788 344 P CB 0.568 32.192 31.700 -0.127 0.000 0.926 345 S N 0.627 116.270 115.700 -0.095 0.000 4.106 345 S HA -0.249 4.220 4.470 -0.001 0.000 0.541 345 S C 0.818 175.372 174.600 -0.077 0.000 1.846 345 S CA 1.048 59.214 58.200 -0.056 0.000 4.137 345 S CB -2.550 60.627 63.200 -0.037 0.000 0.892 345 S HN 0.934 nan 8.310 nan 0.000 0.535 346 G N 0.926 109.689 108.800 -0.063 0.000 2.412 346 G HA2 0.564 4.523 3.960 -0.001 0.000 0.318 346 G HA3 0.564 4.523 3.960 -0.001 0.000 0.318 346 G C -0.748 174.107 174.900 -0.074 0.000 1.146 346 G CA 0.247 45.311 45.100 -0.059 0.000 0.882 346 G HN 0.981 nan 8.290 nan 0.000 0.501 347 Q N -0.605 119.153 119.800 -0.070 0.000 2.503 347 Q HA 0.552 4.891 4.340 -0.001 0.000 0.268 347 Q C -1.017 174.952 176.000 -0.053 0.000 0.982 347 Q CA -0.439 55.322 55.803 -0.070 0.000 0.907 347 Q CB 1.509 30.184 28.738 -0.104 0.000 1.467 347 Q HN 1.044 nan 8.270 nan 0.000 0.394 348 A N 1.726 124.521 122.820 -0.042 0.000 2.309 348 A HA 0.848 5.168 4.320 -0.001 0.000 0.298 348 A C 0.275 177.840 177.584 -0.031 0.000 1.165 348 A CA 0.286 52.304 52.037 -0.032 0.000 0.821 348 A CB 0.257 19.242 19.000 -0.025 0.000 1.102 348 A HN 1.864 nan 8.150 nan 0.000 0.500 349 G N 0.529 109.313 108.800 -0.026 0.000 3.436 349 G HA2 0.310 4.270 3.960 -0.001 0.000 0.685 349 G HA3 0.310 4.270 3.960 -0.001 0.000 0.685 349 G C 0.570 175.455 174.900 -0.026 0.000 1.039 349 G CA 0.020 45.106 45.100 -0.023 0.000 0.879 349 G HN 1.927 nan 8.290 nan 0.000 0.478 350 A N 2.423 125.232 122.820 -0.018 0.000 1.845 350 A HA 0.366 4.686 4.320 -0.001 0.000 0.215 350 A C 2.836 180.415 177.584 -0.009 0.000 1.195 350 A CA 2.840 54.868 52.037 -0.015 0.000 0.616 350 A CB -0.710 18.285 19.000 -0.007 0.000 0.832 350 A HN 2.408 nan 8.150 nan 0.000 0.443 351 A N -1.546 121.272 122.820 -0.002 0.000 2.066 351 A HA 0.423 4.742 4.320 -0.001 0.000 0.218 351 A C 1.507 179.094 177.584 0.006 0.000 1.157 351 A CA 1.356 53.396 52.037 0.006 0.000 0.670 351 A CB -0.948 18.057 19.000 0.008 0.000 0.804 351 A HN 2.201 nan 8.150 nan 0.000 0.453 352 A N -0.513 122.304 122.820 -0.004 0.000 2.578 352 A HA -0.070 4.249 4.320 -0.001 0.000 0.298 352 A C 0.337 177.924 177.584 0.004 0.000 1.472 352 A CA 0.689 52.723 52.037 -0.006 0.000 0.734 352 A CB -2.337 16.658 19.000 -0.009 0.000 1.091 352 A HN 0.756 nan 8.150 nan 0.000 0.426 353 S N 0.008 115.709 115.700 0.002 0.000 2.429 353 S HA 0.669 5.139 4.470 -0.001 0.000 0.302 353 S C -0.027 174.573 174.600 -0.001 0.000 1.115 353 S CA 0.024 58.228 58.200 0.006 0.000 1.095 353 S CB 1.511 64.714 63.200 0.006 0.000 0.987 353 S HN 0.802 nan 8.310 nan 0.000 0.474 354 E N 1.531 121.732 120.200 0.001 0.000 2.439 354 E HA 0.598 4.947 4.350 -0.001 0.000 0.279 354 E C -1.597 174.998 176.600 -0.008 0.000 1.077 354 E CA -0.610 55.783 56.400 -0.010 0.000 0.849 354 E CB 1.478 31.171 29.700 -0.012 0.000 1.408 354 E HN 0.646 nan 8.360 nan 0.000 0.457 355 S N 0.794 116.474 115.700 -0.033 0.000 2.596 355 S HA 0.874 5.343 4.470 -0.001 0.000 0.270 355 S C -1.128 173.401 174.600 -0.119 0.000 1.155 355 S CA -0.787 57.388 58.200 -0.042 0.000 0.827 355 S CB 1.298 64.478 63.200 -0.034 0.000 1.130 355 S HN 0.903 nan 8.310 nan 0.000 0.467 356 L N -2.402 118.726 121.223 -0.157 0.000 3.150 356 L HA 0.551 4.891 4.340 -0.001 0.000 0.231 356 L C -2.020 174.819 176.870 -0.051 0.000 0.994 356 L CA -1.261 53.419 54.840 -0.267 0.000 1.050 356 L CB 0.375 42.365 42.059 -0.115 0.000 1.506 356 L HN 0.802 nan 8.230 nan 0.000 0.420 357 F N 1.359 121.307 119.950 -0.004 0.000 2.495 357 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 357 F C 0.423 176.221 175.800 -0.003 0.000 1.103 357 F CA -0.901 57.090 58.000 -0.016 0.000 0.949 357 F CB 2.141 41.128 39.000 -0.021 0.000 1.142 357 F HN 0.317 nan 8.300 nan 0.000 0.457 358 I N 0.194 120.877 120.570 0.189 0.000 4.019 358 I HA 0.152 4.321 4.170 -0.001 0.000 0.257 358 I C 1.531 177.734 176.117 0.145 0.000 1.421 358 I CA -0.219 61.167 61.300 0.144 0.000 0.967 358 I CB 0.702 38.779 38.000 0.128 0.000 1.591 358 I HN 0.628 nan 8.210 nan 0.000 0.671 359 S N 0.763 116.563 115.700 0.166 0.000 2.369 359 S HA -0.318 4.152 4.470 -0.001 0.000 0.225 359 S C 1.369 175.998 174.600 0.049 0.000 1.043 359 S CA 2.646 60.937 58.200 0.150 0.000 1.074 359 S CB -0.473 62.843 63.200 0.194 0.000 0.962 359 S HN 0.807 nan 8.310 nan 0.000 0.433 360 N N -1.916 116.823 118.700 0.065 0.000 2.967 360 N HA -0.205 4.535 4.740 -0.001 0.000 0.212 360 N C 0.293 175.714 175.510 -0.147 0.000 0.884 360 N CA 1.648 54.625 53.050 -0.122 0.000 1.030 360 N CB -1.508 36.789 38.487 -0.318 0.000 1.018 360 N HN 0.556 nan 8.380 nan 0.000 0.596 361 H N -1.398 117.773 119.070 0.168 0.000 2.986 361 H HA 0.545 5.100 4.556 -0.001 0.000 0.267 361 H C 1.353 176.765 175.328 0.139 0.000 1.072 361 H CA 0.627 56.751 56.048 0.126 0.000 1.202 361 H CB 0.469 30.277 29.762 0.078 0.000 1.535 361 H HN 0.436 nan 8.280 nan 0.000 0.522 362 A N 0.207 123.194 122.820 0.278 0.000 2.251 362 A HA 0.155 4.474 4.320 -0.001 0.000 0.209 362 A C -0.136 177.404 177.584 -0.075 0.000 1.187 362 A CA 0.193 52.288 52.037 0.096 0.000 0.823 362 A CB -0.244 18.771 19.000 0.026 0.000 0.846 362 A HN 0.085 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.349 120.300 0.081 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.145 58.100 0.074 0.000 1.940 363 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758