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 3l01_1_A DATA FIRST_RESID -1 DATA SEQUENCE RHMKVLLLGF EFLPVKVGGL AEALTAISEA LASLGHEVLV FTPSHGRFQG DATA SEQUENCE EEIGKIRVFG EEVQVKVSYE ERGNLRIYRI GGGLLDSEDV YGPGWDGLIR DATA SEQUENCE KAVTFGRASV LLLNDLLREE PLPDVVHFHD WHTVFAGALI KKYFKIPAVF DATA SEQUENCE TIHRLNKSKL PAFYFHEAGL SELAPYPDID PEHTGGYIAD IVTTVSRGYL DATA SEQUENCE IDEWGFFRNF EGKITYVFNG IDcSFWNESY LTGSRDERKK SLLSKFGMDE DATA SEQUENCE GVTFMFIGRF DRGQKGVDVL LKAIEILSSK KEFQEMRFII IGKGDPELEG DATA SEQUENCE WARSLEEKHG NVKVITEMLS REFVRELYGS VDFVIIPSYF EPFGLVALEA DATA SEQUENCE McLGAIPIAS AVGGLRDIIT NETGILVKAG DPGELANAIL KALELSRSDL DATA SEQUENCE SKFRENCKKR AMSFSWEKSA ERYVKAYA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.472 176.300 0.286 0.000 0.893 -1 R CA 0.000 56.208 56.100 0.179 0.000 0.921 -1 R CB 0.000 30.382 30.300 0.137 0.000 0.687 0 H N 2.906 122.073 119.070 0.163 0.000 3.004 0 H HA 0.400 4.975 4.556 0.031 0.000 0.316 0 H C -0.158 175.345 175.328 0.292 0.000 1.014 0 H CA 0.801 56.983 56.048 0.224 0.000 1.454 0 H CB 0.337 30.154 29.762 0.092 0.000 1.472 0 H HN 0.145 nan 8.280 nan 0.000 0.571 1 M N 3.958 123.576 119.600 0.029 0.000 2.716 1 M HA 0.274 4.774 4.480 0.033 0.000 0.307 1 M C -0.685 175.462 176.300 -0.254 0.000 1.223 1 M CA -1.120 54.127 55.300 -0.088 0.000 0.871 1 M CB 2.304 34.848 32.600 -0.093 0.000 1.739 1 M HN 0.549 nan 8.290 nan 0.000 0.475 2 K N 1.562 121.908 120.400 -0.089 0.000 2.394 2 K HA 0.590 4.929 4.320 0.033 0.000 0.260 2 K C -1.890 174.649 176.600 -0.102 0.000 0.967 2 K CA -0.432 55.825 56.287 -0.050 0.000 0.855 2 K CB 1.214 33.733 32.500 0.033 0.000 1.101 2 K HN 0.549 nan 8.250 nan 0.000 0.433 3 V N 5.360 125.209 119.914 -0.109 0.000 2.435 3 V HA 0.350 4.489 4.120 0.033 0.000 0.290 3 V C -0.726 175.278 176.094 -0.150 0.000 1.030 3 V CA -1.036 61.156 62.300 -0.180 0.000 0.881 3 V CB 1.305 33.039 31.823 -0.149 0.000 0.983 3 V HN 0.674 nan 8.190 nan 0.000 0.445 4 L N 6.348 127.449 121.223 -0.204 0.000 2.262 4 L HA 0.595 4.955 4.340 0.033 0.000 0.288 4 L C -0.730 176.046 176.870 -0.157 0.000 1.035 4 L CA 0.079 54.761 54.840 -0.262 0.000 0.820 4 L CB 0.981 42.805 42.059 -0.391 0.000 1.204 4 L HN 0.674 nan 8.230 nan 0.000 0.424 5 L N 6.132 127.292 121.223 -0.104 0.000 2.305 5 L HA 0.566 4.925 4.340 0.033 0.000 0.284 5 L C -1.316 175.607 176.870 0.088 0.000 1.013 5 L CA -0.468 54.396 54.840 0.040 0.000 0.819 5 L CB 1.090 43.183 42.059 0.058 0.000 1.227 5 L HN 0.600 nan 8.230 nan 0.000 0.417 6 L N 5.509 126.880 121.223 0.248 0.000 2.287 6 L HA 0.766 5.126 4.340 0.033 0.000 0.287 6 L C 0.215 177.353 176.870 0.446 0.000 1.022 6 L CA -0.487 54.584 54.840 0.387 0.000 0.814 6 L CB 1.455 43.788 42.059 0.457 0.000 1.217 6 L HN 0.714 nan 8.230 nan 0.000 0.420 7 G N 0.803 109.803 108.800 0.333 0.000 2.659 7 G HA2 0.458 4.438 3.960 0.033 0.000 0.296 7 G HA3 0.458 4.438 3.960 0.033 0.000 0.296 7 G C -0.779 174.201 174.900 0.134 0.000 1.369 7 G CA -0.290 44.955 45.100 0.241 0.000 0.937 7 G HN 0.419 nan 8.290 nan 0.000 0.485 8 F N 0.120 120.035 119.950 -0.059 0.000 2.746 8 F HA 0.294 4.839 4.527 0.030 0.000 0.297 8 F C 1.204 176.959 175.800 -0.074 0.000 1.113 8 F CA 0.263 58.147 58.000 -0.193 0.000 1.367 8 F CB 0.573 39.442 39.000 -0.219 0.000 1.111 8 F HN 0.622 nan 8.300 nan 0.000 0.590 9 E N -1.279 118.966 120.200 0.076 0.000 2.393 9 E HA 0.487 4.856 4.350 0.033 0.000 0.273 9 E C -1.646 175.044 176.600 0.149 0.000 0.918 9 E CA -0.914 55.510 56.400 0.041 0.000 0.773 9 E CB 2.478 32.150 29.700 -0.046 0.000 1.275 9 E HN -0.052 nan 8.360 nan 0.000 0.451 10 F N 1.214 121.130 119.950 -0.055 0.000 2.660 10 F HA 0.219 4.766 4.527 0.034 0.000 0.320 10 F C -1.723 174.060 175.800 -0.027 0.000 1.099 10 F CA -0.991 56.974 58.000 -0.057 0.000 1.061 10 F CB 1.209 40.174 39.000 -0.059 0.000 1.300 10 F HN 0.495 nan 8.300 nan 0.000 0.479 11 L N 7.323 128.352 121.223 -0.324 0.000 2.543 11 L HA 0.157 4.516 4.340 0.033 0.000 0.285 11 L C -1.402 175.511 176.870 0.072 0.000 1.236 11 L CA -0.893 53.862 54.840 -0.141 0.000 0.871 11 L CB 0.002 41.916 42.059 -0.243 0.000 1.121 11 L HN 0.424 nan 8.230 nan 0.000 0.501 12 P HA 0.023 nan 4.420 nan 0.000 0.253 12 P C -0.180 177.149 177.300 0.049 0.000 1.260 12 P CA 0.228 63.362 63.100 0.057 0.000 0.800 12 P CB 0.333 32.074 31.700 0.068 0.000 1.162 13 V N 2.268 122.236 119.914 0.091 0.000 2.318 13 V HA 0.228 4.368 4.120 0.033 0.000 0.271 13 V C 0.520 176.601 176.094 -0.021 0.000 1.030 13 V CA -0.264 62.064 62.300 0.046 0.000 0.844 13 V CB 0.537 32.429 31.823 0.116 0.000 1.015 13 V HN 0.191 nan 8.190 nan 0.000 0.460 14 K N 3.756 124.126 120.400 -0.049 0.000 2.435 14 K HA 0.813 5.152 4.320 0.033 0.000 0.251 14 K C -0.774 175.803 176.600 -0.039 0.000 0.954 14 K CA -0.848 55.411 56.287 -0.047 0.000 0.820 14 K CB 2.462 34.943 32.500 -0.031 0.000 1.292 14 K HN 0.073 nan 8.250 nan 0.000 0.436 15 V N 0.647 120.570 119.914 0.015 0.000 2.868 15 V HA 0.235 4.375 4.120 0.033 0.000 0.227 15 V C 1.126 177.271 176.094 0.085 0.000 1.136 15 V CA 1.197 63.542 62.300 0.075 0.000 1.206 15 V CB 0.111 32.061 31.823 0.211 0.000 0.997 15 V HN 0.957 nan 8.190 nan 0.000 0.505 16 G N -0.751 108.113 108.800 0.107 0.000 3.019 16 G HA2 0.432 4.411 3.960 0.033 0.000 0.152 16 G HA3 0.432 4.411 3.960 0.033 0.000 0.152 16 G C 1.010 175.950 174.900 0.066 0.000 1.320 16 G CA 0.383 45.534 45.100 0.084 0.000 1.013 16 G HN 0.481 nan 8.290 nan 0.000 0.593 17 G N -0.626 108.218 108.800 0.074 0.000 2.744 17 G HA2 0.090 4.069 3.960 0.033 0.000 0.211 17 G HA3 0.090 4.069 3.960 0.033 0.000 0.211 17 G C 1.571 176.497 174.900 0.044 0.000 1.143 17 G CA 0.636 45.778 45.100 0.070 0.000 0.788 17 G HN 0.326 nan 8.290 nan 0.000 0.534 18 L N 1.447 122.688 121.223 0.030 0.000 2.017 18 L HA 0.074 4.433 4.340 0.033 0.000 0.208 18 L C 3.036 179.852 176.870 -0.091 0.000 1.073 18 L CA 2.121 56.934 54.840 -0.045 0.000 0.745 18 L CB -0.626 41.407 42.059 -0.042 0.000 0.894 18 L HN 0.211 nan 8.230 nan 0.000 0.432 19 A N -0.573 122.207 122.820 -0.066 0.000 1.903 19 A HA -0.327 4.013 4.320 0.033 0.000 0.219 19 A C 2.272 179.709 177.584 -0.246 0.000 1.191 19 A CA 2.143 54.101 52.037 -0.132 0.000 0.638 19 A CB -0.834 18.109 19.000 -0.096 0.000 0.823 19 A HN 0.600 nan 8.150 nan 0.000 0.451 20 E N -0.057 120.044 120.200 -0.164 0.000 2.152 20 E HA 0.055 4.425 4.350 0.033 0.000 0.192 20 E C 1.875 178.342 176.600 -0.221 0.000 0.983 20 E CA 1.442 57.734 56.400 -0.181 0.000 0.818 20 E CB -0.416 29.249 29.700 -0.059 0.000 0.758 20 E HN 0.466 nan 8.360 nan 0.000 0.467 21 A N 0.430 123.175 122.820 -0.124 0.000 1.929 21 A HA -0.009 4.331 4.320 0.033 0.000 0.216 21 A C 2.229 179.617 177.584 -0.327 0.000 1.176 21 A CA 1.073 53.055 52.037 -0.092 0.000 0.628 21 A CB -0.525 18.582 19.000 0.178 0.000 0.816 21 A HN 0.331 nan 8.150 nan 0.000 0.444 22 L N -0.871 120.173 121.223 -0.298 0.000 2.109 22 L HA -0.113 4.247 4.340 0.033 0.000 0.207 22 L C 2.710 179.373 176.870 -0.346 0.000 1.086 22 L CA 1.621 56.285 54.840 -0.294 0.000 0.760 22 L CB -0.912 41.037 42.059 -0.183 0.000 0.910 22 L HN 0.310 nan 8.230 nan 0.000 0.437 23 T N 0.131 114.277 114.554 -0.680 0.000 2.788 23 T HA -0.175 4.195 4.350 0.033 0.000 0.268 23 T C 2.006 176.413 174.700 -0.487 0.000 1.044 23 T CA 1.365 62.961 62.100 -0.840 0.000 1.139 23 T CB -0.161 68.180 68.868 -0.879 0.000 0.867 23 T HN 0.443 nan 8.240 nan 0.000 0.454 24 A N 1.595 124.031 122.820 -0.640 0.000 1.858 24 A HA -0.028 4.312 4.320 0.033 0.000 0.216 24 A C 2.255 179.383 177.584 -0.758 0.000 1.190 24 A CA 0.999 52.489 52.037 -0.911 0.000 0.617 24 A CB -0.724 17.189 19.000 -1.812 0.000 0.827 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 I N 0.519 120.667 120.570 -0.703 0.000 2.151 25 I HA -0.214 3.976 4.170 0.033 0.000 0.243 25 I C 2.627 178.745 176.117 0.002 0.000 1.080 25 I CA 1.948 63.145 61.300 -0.171 0.000 1.339 25 I CB -1.251 36.741 38.000 -0.013 0.000 1.039 25 I HN 0.264 nan 8.210 nan 0.000 0.409 26 S N 0.285 115.982 115.700 -0.005 0.000 2.368 26 S HA -0.151 4.339 4.470 0.033 0.000 0.225 26 S C 1.778 176.431 174.600 0.089 0.000 1.030 26 S CA 0.991 59.254 58.200 0.105 0.000 0.999 26 S CB -0.120 63.224 63.200 0.240 0.000 0.844 26 S HN 0.446 nan 8.310 nan 0.000 0.459 27 E N 1.456 121.667 120.200 0.018 0.000 2.077 27 E HA -0.064 4.305 4.350 0.033 0.000 0.193 27 E C 2.366 179.001 176.600 0.058 0.000 0.989 27 E CA 1.063 57.476 56.400 0.022 0.000 0.800 27 E CB -0.401 29.273 29.700 -0.043 0.000 0.746 27 E HN 0.491 nan 8.360 nan 0.000 0.452 28 A N 1.455 124.312 122.820 0.061 0.000 1.873 28 A HA -0.153 4.186 4.320 0.033 0.000 0.215 28 A C 2.213 179.908 177.584 0.184 0.000 1.186 28 A CA 0.951 53.075 52.037 0.145 0.000 0.616 28 A CB -0.542 18.591 19.000 0.221 0.000 0.823 28 A HN 0.127 nan 8.150 nan 0.000 0.442 29 L N -0.180 121.168 121.223 0.208 0.000 1.990 29 L HA -0.222 4.138 4.340 0.033 0.000 0.213 29 L C 3.029 180.048 176.870 0.248 0.000 1.072 29 L CA 2.141 57.145 54.840 0.272 0.000 0.755 29 L CB -1.537 40.678 42.059 0.260 0.000 0.889 29 L HN 0.444 nan 8.230 nan 0.000 0.432 30 A N -0.735 122.188 122.820 0.171 0.000 1.883 30 A HA -0.247 4.092 4.320 0.033 0.000 0.217 30 A C 2.452 180.096 177.584 0.099 0.000 1.186 30 A CA 2.466 54.581 52.037 0.131 0.000 0.624 30 A CB -0.931 18.131 19.000 0.103 0.000 0.822 30 A HN 0.593 nan 8.150 nan 0.000 0.444 31 S N -0.430 115.329 115.700 0.097 0.000 2.481 31 S HA 0.062 4.551 4.470 0.033 0.000 0.231 31 S C 1.519 176.155 174.600 0.061 0.000 0.996 31 S CA 1.030 59.275 58.200 0.075 0.000 0.942 31 S CB -0.549 62.699 63.200 0.080 0.000 0.768 31 S HN 0.422 nan 8.310 nan 0.000 0.520 32 L N 1.066 122.334 121.223 0.076 0.000 2.610 32 L HA 0.256 4.615 4.340 0.033 0.000 0.232 32 L C 1.910 178.690 176.870 -0.149 0.000 1.149 32 L CA 0.497 55.349 54.840 0.018 0.000 0.872 32 L CB -0.598 41.532 42.059 0.117 0.000 0.992 32 L HN 0.641 nan 8.230 nan 0.000 0.447 33 G N -1.249 107.490 108.800 -0.102 0.000 2.176 33 G HA2 -0.242 3.738 3.960 0.033 0.000 0.232 33 G HA3 -0.242 3.738 3.960 0.033 0.000 0.232 33 G C 0.047 174.869 174.900 -0.130 0.000 0.986 33 G CA -0.327 44.711 45.100 -0.102 0.000 0.643 33 G HN 0.481 nan 8.290 nan 0.000 0.522 34 H N 0.430 119.524 119.070 0.040 0.000 2.505 34 H HA 0.561 5.138 4.556 0.035 0.000 0.351 34 H C 0.324 175.628 175.328 -0.040 0.000 1.151 34 H CA 0.005 55.971 56.048 -0.137 0.000 1.339 34 H CB 1.119 30.829 29.762 -0.087 0.000 1.483 34 H HN 0.302 nan 8.280 nan 0.000 0.558 35 E N 1.943 122.154 120.200 0.018 0.000 2.194 35 E HA 0.286 4.655 4.350 0.033 0.000 0.284 35 E C -1.280 175.368 176.600 0.080 0.000 1.035 35 E CA -0.525 55.946 56.400 0.118 0.000 0.836 35 E CB 0.567 30.381 29.700 0.190 0.000 1.070 35 E HN 0.264 nan 8.360 nan 0.000 0.401 36 V N 6.677 126.649 119.914 0.097 0.000 2.407 36 V HA 0.292 4.431 4.120 0.033 0.000 0.291 36 V C -0.318 175.825 176.094 0.081 0.000 1.018 36 V CA -0.794 61.552 62.300 0.077 0.000 0.842 36 V CB 1.299 33.184 31.823 0.103 0.000 0.996 36 V HN 0.630 nan 8.190 nan 0.000 0.426 37 L N 5.411 126.663 121.223 0.047 0.000 2.296 37 L HA 0.663 5.023 4.340 0.033 0.000 0.286 37 L C -0.549 176.339 176.870 0.030 0.000 1.023 37 L CA -0.738 54.165 54.840 0.104 0.000 0.812 37 L CB 1.787 43.877 42.059 0.052 0.000 1.223 37 L HN 0.312 nan 8.230 nan 0.000 0.421 38 V N 3.648 123.628 119.914 0.109 0.000 2.384 38 V HA 0.429 4.568 4.120 0.033 0.000 0.287 38 V C -0.347 175.935 176.094 0.313 0.000 1.020 38 V CA -0.399 61.901 62.300 0.000 0.000 0.850 38 V CB 1.697 33.296 31.823 -0.373 0.000 0.987 38 V HN 0.345 nan 8.190 nan 0.000 0.436 39 F N 2.818 122.774 119.950 0.011 0.000 2.415 39 F HA 0.761 5.313 4.527 0.041 0.000 0.348 39 F C 0.492 176.392 175.800 0.167 0.000 1.119 39 F CA -0.760 57.293 58.000 0.088 0.000 1.069 39 F CB 1.768 40.807 39.000 0.065 0.000 1.124 39 F HN 0.455 nan 8.300 nan 0.000 0.472 40 T N 4.355 119.052 114.554 0.239 0.000 2.885 40 T HA 0.518 4.888 4.350 0.033 0.000 0.322 40 T C -3.028 171.575 174.700 -0.163 0.000 1.387 40 T CA -1.768 60.316 62.100 -0.026 0.000 1.041 40 T CB 2.212 71.007 68.868 -0.123 0.000 1.287 40 T HN 0.087 nan 8.240 nan 0.000 0.491 41 P HA 0.252 nan 4.420 nan 0.000 0.274 41 P C 0.305 177.289 177.300 -0.527 0.000 1.231 41 P CA -0.149 62.557 63.100 -0.657 0.000 0.790 41 P CB 0.695 31.560 31.700 -1.391 0.000 0.951 42 S N 1.869 117.371 115.700 -0.329 0.000 2.428 42 S HA -0.150 4.339 4.470 0.033 0.000 0.230 42 S C 0.707 175.313 174.600 0.009 0.000 1.014 42 S CA 0.647 58.814 58.200 -0.054 0.000 0.957 42 S CB -1.052 62.169 63.200 0.035 0.000 0.784 42 S HN 0.491 nan 8.310 nan 0.000 0.499 43 H N -0.220 118.805 119.070 -0.075 0.000 2.781 43 H HA -0.202 4.373 4.556 0.033 0.000 0.301 43 H C 1.310 176.616 175.328 -0.037 0.000 1.124 43 H CA 1.156 57.148 56.048 -0.093 0.000 1.154 43 H CB -1.935 27.742 29.762 -0.141 0.000 1.355 43 H HN 0.762 nan 8.280 nan 0.000 0.385 44 G N -0.754 108.083 108.800 0.062 0.000 2.217 44 G HA2 -0.395 3.585 3.960 0.033 0.000 0.246 44 G HA3 -0.395 3.585 3.960 0.033 0.000 0.246 44 G C 1.323 176.224 174.900 0.002 0.000 0.990 44 G CA 0.611 45.732 45.100 0.034 0.000 0.627 44 G HN 0.447 nan 8.290 nan 0.000 0.522 45 R N -0.515 119.991 120.500 0.011 0.000 2.200 45 R HA 0.439 4.798 4.340 0.033 0.000 0.208 45 R C 0.453 176.478 176.300 -0.458 0.000 1.033 45 R CA 0.596 56.566 56.100 -0.217 0.000 1.000 45 R CB -0.147 29.982 30.300 -0.286 0.000 0.906 45 R HN 0.416 nan 8.270 nan 0.000 0.462 46 F N -1.008 118.931 119.950 -0.019 0.000 2.556 46 F HA 0.459 5.007 4.527 0.035 0.000 0.327 46 F C -0.128 175.659 175.800 -0.021 0.000 1.059 46 F CA -1.063 56.924 58.000 -0.020 0.000 0.953 46 F CB 1.562 40.548 39.000 -0.024 0.000 1.227 46 F HN -0.352 nan 8.300 nan 0.000 0.478 47 Q N 1.046 120.939 119.800 0.156 0.000 2.523 47 Q HA 0.473 4.832 4.340 0.033 0.000 0.251 47 Q C -0.005 176.044 176.000 0.082 0.000 1.033 47 Q CA -0.321 55.530 55.803 0.081 0.000 0.746 47 Q CB 1.614 30.374 28.738 0.037 0.000 1.189 47 Q HN 0.799 nan 8.270 nan 0.000 0.508 48 G N 0.835 109.676 108.800 0.068 0.000 2.531 48 G HA2 0.473 4.453 3.960 0.033 0.000 0.313 48 G HA3 0.473 4.453 3.960 0.033 0.000 0.313 48 G C -0.549 174.369 174.900 0.028 0.000 1.238 48 G CA -0.461 44.669 45.100 0.050 0.000 0.994 48 G HN 0.322 nan 8.290 nan 0.000 0.493 49 E N 0.489 120.702 120.200 0.022 0.000 2.313 49 E HA 0.222 4.591 4.350 0.033 0.000 0.276 49 E C 0.263 176.861 176.600 -0.004 0.000 1.031 49 E CA -0.094 56.312 56.400 0.010 0.000 0.857 49 E CB 0.775 30.482 29.700 0.012 0.000 1.040 49 E HN 0.414 nan 8.360 nan 0.000 0.408 50 E N 2.491 122.687 120.200 -0.007 0.000 2.414 50 E HA 0.041 4.411 4.350 0.033 0.000 0.263 50 E C 0.727 177.312 176.600 -0.025 0.000 1.000 50 E CA 0.229 56.619 56.400 -0.016 0.000 0.914 50 E CB 0.493 30.186 29.700 -0.012 0.000 0.948 50 E HN 0.527 nan 8.360 nan 0.000 0.444 51 I N -1.153 119.394 120.570 -0.038 0.000 4.240 51 I HA 0.447 4.636 4.170 0.033 0.000 0.331 51 I C 0.599 176.688 176.117 -0.047 0.000 1.381 51 I CA -0.274 60.997 61.300 -0.049 0.000 1.136 51 I CB 0.874 38.829 38.000 -0.074 0.000 1.137 51 I HN 0.554 nan 8.210 nan 0.000 0.411 52 G N 1.413 110.189 108.800 -0.039 0.000 2.369 52 G HA2 0.103 4.083 3.960 0.033 0.000 0.307 52 G HA3 0.103 4.083 3.960 0.033 0.000 0.307 52 G C -1.727 173.153 174.900 -0.033 0.000 1.327 52 G CA -1.008 44.070 45.100 -0.036 0.000 0.963 52 G HN 0.111 nan 8.290 nan 0.000 0.590 53 K N -0.255 120.127 120.400 -0.029 0.000 2.118 53 K HA 0.750 5.089 4.320 0.033 0.000 0.254 53 K C 0.276 176.860 176.600 -0.027 0.000 0.961 53 K CA -0.621 55.652 56.287 -0.023 0.000 0.876 53 K CB 1.966 34.455 32.500 -0.018 0.000 1.077 53 K HN 0.667 nan 8.250 nan 0.000 0.440 54 I N -1.709 118.848 120.570 -0.021 0.000 3.170 54 I HA 0.585 4.774 4.170 0.033 0.000 0.312 54 I C -0.829 175.277 176.117 -0.018 0.000 1.085 54 I CA -1.450 59.835 61.300 -0.025 0.000 0.999 54 I CB 1.891 39.876 38.000 -0.026 0.000 1.233 54 I HN 0.315 nan 8.210 nan 0.000 0.467 55 R N 1.783 122.266 120.500 -0.029 0.000 2.409 55 R HA 0.709 5.069 4.340 0.033 0.000 0.313 55 R C -1.603 174.663 176.300 -0.057 0.000 0.953 55 R CA -0.556 55.526 56.100 -0.029 0.000 0.849 55 R CB 2.090 32.368 30.300 -0.037 0.000 1.171 55 R HN 0.589 nan 8.270 nan 0.000 0.458 56 V N 2.314 122.216 119.914 -0.020 0.000 2.525 56 V HA 0.436 4.575 4.120 0.033 0.000 0.299 56 V C -0.233 175.919 176.094 0.097 0.000 1.034 56 V CA -1.057 61.204 62.300 -0.065 0.000 0.863 56 V CB 1.035 32.899 31.823 0.070 0.000 0.999 56 V HN 0.843 nan 8.190 nan 0.000 0.423 57 F N 2.897 122.824 119.950 -0.039 0.000 3.067 57 F HA -0.118 4.430 4.527 0.034 0.000 0.279 57 F C 1.640 177.457 175.800 0.027 0.000 0.945 57 F CA 1.273 59.272 58.000 -0.002 0.000 0.948 57 F CB -1.480 37.556 39.000 0.060 0.000 0.898 57 F HN 1.305 nan 8.300 nan 0.000 0.746 58 G N -0.738 108.123 108.800 0.101 0.000 2.143 58 G HA2 -0.242 3.738 3.960 0.033 0.000 0.249 58 G HA3 -0.242 3.738 3.960 0.033 0.000 0.249 58 G C -0.051 174.892 174.900 0.073 0.000 0.981 58 G CA 0.296 45.443 45.100 0.079 0.000 0.665 58 G HN 0.578 nan 8.290 nan 0.000 0.528 59 E N -0.342 119.907 120.200 0.081 0.000 2.393 59 E HA 0.483 4.853 4.350 0.033 0.000 0.273 59 E C -0.771 175.857 176.600 0.046 0.000 0.918 59 E CA -0.952 55.487 56.400 0.065 0.000 0.773 59 E CB 1.675 31.425 29.700 0.083 0.000 1.275 59 E HN 0.379 nan 8.360 nan 0.000 0.451 60 E N 0.850 121.070 120.200 0.033 0.000 2.249 60 E HA 0.415 4.785 4.350 0.033 0.000 0.280 60 E C -0.972 175.643 176.600 0.024 0.000 1.016 60 E CA -0.554 55.858 56.400 0.020 0.000 0.830 60 E CB 1.981 31.687 29.700 0.010 0.000 1.081 60 E HN 0.041 nan 8.360 nan 0.000 0.395 61 V N 2.940 122.865 119.914 0.018 0.000 2.531 61 V HA 0.116 4.255 4.120 0.033 0.000 0.301 61 V C -0.516 175.580 176.094 0.004 0.000 1.034 61 V CA -0.851 61.461 62.300 0.019 0.000 0.865 61 V CB 1.837 33.679 31.823 0.031 0.000 0.995 61 V HN 0.591 nan 8.190 nan 0.000 0.424 62 Q N 3.638 123.439 119.800 0.002 0.000 2.294 62 Q HA 0.479 4.839 4.340 0.033 0.000 0.257 62 Q C -0.862 175.131 176.000 -0.012 0.000 0.955 62 Q CA 0.028 55.827 55.803 -0.007 0.000 0.936 62 Q CB 1.476 30.212 28.738 -0.005 0.000 1.188 62 Q HN 0.578 nan 8.270 nan 0.000 0.420 63 V N 4.763 124.662 119.914 -0.024 0.000 2.607 63 V HA 0.413 4.553 4.120 0.033 0.000 0.289 63 V C 0.012 176.083 176.094 -0.039 0.000 1.053 63 V CA -0.405 61.873 62.300 -0.037 0.000 0.996 63 V CB 1.446 33.234 31.823 -0.058 0.000 0.995 63 V HN 0.744 nan 8.190 nan 0.000 0.476 64 K N 2.413 122.790 120.400 -0.038 0.000 2.385 64 K HA 0.863 5.202 4.320 0.033 0.000 0.248 64 K C -1.699 174.876 176.600 -0.042 0.000 0.955 64 K CA -0.690 55.580 56.287 -0.028 0.000 0.816 64 K CB 2.514 35.009 32.500 -0.008 0.000 1.250 64 K HN 0.425 nan 8.250 nan 0.000 0.434 65 V N 1.240 121.137 119.914 -0.027 0.000 2.733 65 V HA 0.316 4.455 4.120 0.033 0.000 0.306 65 V C -1.063 175.041 176.094 0.017 0.000 1.084 65 V CA -0.899 61.387 62.300 -0.024 0.000 0.905 65 V CB 2.106 33.906 31.823 -0.038 0.000 1.010 65 V HN 0.757 nan 8.190 nan 0.000 0.424 66 S N 3.506 119.206 115.700 -0.001 0.000 2.472 66 S HA 0.700 5.190 4.470 0.033 0.000 0.303 66 S C -1.339 173.244 174.600 -0.028 0.000 1.099 66 S CA -0.441 57.759 58.200 -0.000 0.000 1.077 66 S CB 1.323 64.503 63.200 -0.033 0.000 1.031 66 S HN 0.654 nan 8.310 nan 0.000 0.487 67 Y N 2.488 122.673 120.300 -0.192 0.000 2.328 67 Y HA 0.489 5.059 4.550 0.034 0.000 0.336 67 Y C -0.354 175.377 175.900 -0.282 0.000 0.960 67 Y CA -1.201 56.688 58.100 -0.352 0.000 1.134 67 Y CB 0.911 39.206 38.460 -0.276 0.000 1.166 67 Y HN 0.696 nan 8.280 nan 0.000 0.464 68 E N 5.139 124.987 120.200 -0.586 0.000 2.210 68 E HA 0.298 4.668 4.350 0.033 0.000 0.266 68 E C -1.588 174.570 176.600 -0.737 0.000 0.883 68 E CA -0.618 55.449 56.400 -0.555 0.000 0.761 68 E CB 1.476 31.002 29.700 -0.289 0.000 1.156 68 E HN 0.806 nan 8.360 nan 0.000 0.412 69 E N 4.159 123.969 120.200 -0.650 0.000 2.246 69 E HA 0.347 4.717 4.350 0.033 0.000 0.266 69 E C -1.184 175.284 176.600 -0.220 0.000 0.880 69 E CA -0.655 55.454 56.400 -0.485 0.000 0.762 69 E CB 1.315 30.666 29.700 -0.582 0.000 1.180 69 E HN 0.376 nan 8.360 nan 0.000 0.416 70 R N 3.072 123.501 120.500 -0.118 0.000 2.576 70 R HA 0.336 4.696 4.340 0.033 0.000 0.283 70 R C 0.266 176.559 176.300 -0.012 0.000 1.493 70 R CA 0.306 56.373 56.100 -0.055 0.000 1.170 70 R CB 1.325 31.604 30.300 -0.035 0.000 1.189 70 R HN 0.901 nan 8.270 nan 0.000 0.542 71 G N 2.546 111.345 108.800 -0.003 0.000 2.583 71 G HA2 -0.413 3.566 3.960 0.033 0.000 0.292 71 G HA3 -0.413 3.566 3.960 0.033 0.000 0.292 71 G C 0.531 175.461 174.900 0.049 0.000 1.203 71 G CA 0.313 45.429 45.100 0.026 0.000 0.987 71 G HN 0.574 nan 8.290 nan 0.000 0.554 72 N N 0.376 119.118 118.700 0.070 0.000 2.571 72 N HA 0.075 4.835 4.740 0.033 0.000 0.189 72 N C 0.656 176.224 175.510 0.095 0.000 1.154 72 N CA 0.707 53.817 53.050 0.100 0.000 0.907 72 N CB -0.084 38.474 38.487 0.118 0.000 0.977 72 N HN 0.465 nan 8.380 nan 0.000 0.449 73 L N 1.149 122.413 121.223 0.067 0.000 2.265 73 L HA 0.329 4.688 4.340 0.033 0.000 0.289 73 L C -0.457 176.430 176.870 0.028 0.000 1.033 73 L CA -0.322 54.555 54.840 0.062 0.000 0.814 73 L CB 0.636 42.731 42.059 0.060 0.000 1.203 73 L HN -0.165 nan 8.230 nan 0.000 0.423 74 R N 5.711 126.248 120.500 0.062 0.000 2.409 74 R HA 0.619 4.979 4.340 0.033 0.000 0.313 74 R C -1.246 175.065 176.300 0.019 0.000 0.953 74 R CA -0.462 55.676 56.100 0.063 0.000 0.849 74 R CB 1.597 32.069 30.300 0.286 0.000 1.171 74 R HN 0.588 nan 8.270 nan 0.000 0.458 75 I N 3.625 124.089 120.570 -0.176 0.000 2.362 75 I HA 0.304 4.494 4.170 0.033 0.000 0.289 75 I C -0.948 175.005 176.117 -0.274 0.000 0.994 75 I CA -0.660 60.511 61.300 -0.214 0.000 1.158 75 I CB 1.006 38.837 38.000 -0.281 0.000 1.315 75 I HN 0.445 nan 8.210 nan 0.000 0.451 76 Y N 5.314 125.595 120.300 -0.030 0.000 2.328 76 Y HA 0.575 5.147 4.550 0.036 0.000 0.337 76 Y C 0.028 175.800 175.900 -0.214 0.000 0.966 76 Y CA -0.718 57.322 58.100 -0.099 0.000 1.136 76 Y CB 1.379 39.719 38.460 -0.201 0.000 1.170 76 Y HN 0.375 nan 8.280 nan 0.000 0.470 77 R N 4.147 124.553 120.500 -0.157 0.000 2.343 77 R HA 0.589 4.948 4.340 0.033 0.000 0.320 77 R C -1.181 175.034 176.300 -0.141 0.000 0.956 77 R CA -0.460 55.502 56.100 -0.229 0.000 0.836 77 R CB 1.247 31.247 30.300 -0.500 0.000 1.151 77 R HN 0.631 nan 8.270 nan 0.000 0.450 78 I N 2.305 122.806 120.570 -0.115 0.000 2.321 78 I HA 0.423 4.613 4.170 0.033 0.000 0.291 78 I C 0.763 176.831 176.117 -0.082 0.000 0.998 78 I CA -0.470 60.774 61.300 -0.093 0.000 1.227 78 I CB 1.790 39.745 38.000 -0.075 0.000 1.368 78 I HN 0.655 nan 8.210 nan 0.000 0.466 79 G N 3.331 112.098 108.800 -0.056 0.000 2.932 79 G HA2 0.829 4.809 3.960 0.033 0.000 0.283 79 G HA3 0.829 4.809 3.960 0.033 0.000 0.283 79 G C -0.423 174.461 174.900 -0.027 0.000 1.336 79 G CA -0.907 44.168 45.100 -0.041 0.000 1.056 79 G HN 0.992 nan 8.290 nan 0.000 0.522 80 G N -2.010 106.782 108.800 -0.013 0.000 3.014 80 G HA2 0.538 4.518 3.960 0.033 0.000 0.683 80 G HA3 0.538 4.518 3.960 0.033 0.000 0.683 80 G C 0.726 175.633 174.900 0.011 0.000 1.271 80 G CA 0.349 45.448 45.100 -0.002 0.000 0.843 80 G HN 2.489 nan 8.290 nan 0.000 0.612 81 G N 0.571 109.382 108.800 0.019 0.000 2.672 81 G HA2 -0.240 3.740 3.960 0.033 0.000 0.324 81 G HA3 -0.240 3.740 3.960 0.033 0.000 0.324 81 G C 1.530 176.449 174.900 0.031 0.000 1.286 81 G CA 1.140 46.259 45.100 0.032 0.000 1.004 81 G HN 1.672 nan 8.290 nan 0.000 0.548 82 L N 0.721 121.971 121.223 0.046 0.000 2.353 82 L HA 0.082 4.441 4.340 0.033 0.000 0.220 82 L C 2.750 179.636 176.870 0.027 0.000 1.133 82 L CA 0.642 55.511 54.840 0.048 0.000 0.798 82 L CB -0.356 41.746 42.059 0.072 0.000 0.922 82 L HN 0.431 nan 8.230 nan 0.000 0.445 83 L N -0.556 120.667 121.223 -0.000 0.000 2.549 83 L HA -0.156 4.204 4.340 0.033 0.000 0.229 83 L C 1.297 178.115 176.870 -0.088 0.000 1.158 83 L CA 0.492 55.279 54.840 -0.089 0.000 0.842 83 L CB -0.427 41.581 42.059 -0.086 0.000 0.952 83 L HN 0.265 nan 8.230 nan 0.000 0.452 84 D N -1.006 119.381 120.400 -0.022 0.000 2.349 84 D HA -0.010 4.650 4.640 0.033 0.000 0.215 84 D C 1.072 177.384 176.300 0.020 0.000 1.016 84 D CA 0.288 54.287 54.000 -0.002 0.000 0.870 84 D CB 0.308 41.112 40.800 0.007 0.000 0.917 84 D HN 0.036 nan 8.370 nan 0.000 0.524 85 S N 0.483 116.204 115.700 0.034 0.000 2.531 85 S HA 0.022 4.511 4.470 0.033 0.000 0.279 85 S C 1.078 175.720 174.600 0.071 0.000 1.305 85 S CA -0.288 57.943 58.200 0.052 0.000 1.058 85 S CB 1.095 64.334 63.200 0.064 0.000 0.899 85 S HN -0.004 nan 8.310 nan 0.000 0.493 86 E N 2.148 122.373 120.200 0.041 0.000 2.511 86 E HA -0.027 4.342 4.350 0.033 0.000 0.196 86 E C -0.305 176.280 176.600 -0.025 0.000 1.066 86 E CA 0.188 56.599 56.400 0.019 0.000 0.871 86 E CB 0.204 29.906 29.700 0.004 0.000 0.863 86 E HN 0.565 nan 8.360 nan 0.000 0.520 87 D N 0.651 121.050 120.400 -0.001 0.000 2.517 87 D HA 0.011 4.671 4.640 0.033 0.000 0.220 87 D C 1.122 177.379 176.300 -0.073 0.000 1.158 87 D CA -0.102 53.892 54.000 -0.010 0.000 0.992 87 D CB 0.748 41.577 40.800 0.047 0.000 1.058 87 D HN -0.142 nan 8.370 nan 0.000 0.516 88 V N 3.159 122.895 119.914 -0.297 0.000 2.250 88 V HA -0.289 3.851 4.120 0.033 0.000 0.253 88 V C 1.021 176.834 176.094 -0.469 0.000 1.065 88 V CA 1.707 63.576 62.300 -0.718 0.000 1.039 88 V CB -0.648 30.580 31.823 -0.992 0.000 0.647 88 V HN 0.569 nan 8.190 nan 0.000 0.446 89 Y N 0.113 120.435 120.300 0.036 0.000 2.883 89 Y HA 0.575 5.144 4.550 0.031 0.000 0.385 89 Y C 0.724 176.721 175.900 0.162 0.000 1.067 89 Y CA 0.142 58.310 58.100 0.114 0.000 1.682 89 Y CB 0.380 38.906 38.460 0.109 0.000 1.606 89 Y HN 0.288 nan 8.280 nan 0.000 0.508 90 G N 0.225 109.156 108.800 0.219 0.000 2.677 90 G HA2 0.319 4.299 3.960 0.033 0.000 0.283 90 G HA3 0.319 4.299 3.960 0.033 0.000 0.283 90 G C -3.229 171.759 174.900 0.146 0.000 1.221 90 G CA -1.133 44.081 45.100 0.191 0.000 0.851 90 G HN -0.190 nan 8.290 nan 0.000 0.504 91 P HA 0.461 nan 4.420 nan 0.000 0.287 91 P C 0.520 177.896 177.300 0.128 0.000 1.294 91 P CA 1.109 64.276 63.100 0.111 0.000 0.776 91 P CB 0.890 32.639 31.700 0.081 0.000 0.889 92 G N 3.921 112.819 108.800 0.164 0.000 2.846 92 G HA2 -0.269 3.710 3.960 0.033 0.000 0.660 92 G HA3 -0.269 3.710 3.960 0.033 0.000 0.660 92 G C 0.503 175.569 174.900 0.277 0.000 1.464 92 G CA -0.149 45.075 45.100 0.206 0.000 0.891 92 G HN 0.557 nan 8.290 nan 0.000 0.552 93 W N 0.288 121.658 121.300 0.118 0.000 2.354 93 W HA -0.135 4.545 4.660 0.034 0.000 0.315 93 W C 2.016 178.603 176.519 0.113 0.000 1.206 93 W CA 2.504 59.927 57.345 0.129 0.000 1.290 93 W CB -0.140 29.380 29.460 0.100 0.000 1.152 93 W HN 0.780 nan 8.180 nan 0.000 0.489 94 D N -0.293 120.180 120.400 0.121 0.000 2.144 94 D HA -0.116 4.543 4.640 0.033 0.000 0.199 94 D C 2.398 178.670 176.300 -0.046 0.000 0.984 94 D CA 2.363 56.364 54.000 0.001 0.000 0.834 94 D CB -0.811 40.062 40.800 0.123 0.000 0.955 94 D HN 0.141 nan 8.370 nan 0.000 0.465 95 G N 0.400 109.211 108.800 0.019 0.000 2.421 95 G HA2 -0.228 3.752 3.960 0.033 0.000 0.216 95 G HA3 -0.228 3.752 3.960 0.033 0.000 0.216 95 G C 1.529 176.445 174.900 0.026 0.000 1.171 95 G CA 0.921 46.036 45.100 0.024 0.000 0.775 95 G HN 0.364 nan 8.290 nan 0.000 0.543 96 L N 1.052 122.294 121.223 0.032 0.000 1.990 96 L HA -0.083 4.277 4.340 0.033 0.000 0.213 96 L C 2.676 179.528 176.870 -0.030 0.000 1.072 96 L CA 1.639 56.513 54.840 0.056 0.000 0.755 96 L CB -0.599 41.510 42.059 0.083 0.000 0.889 96 L HN 0.323 nan 8.230 nan 0.000 0.432 97 I N -1.031 119.392 120.570 -0.245 0.000 2.353 97 I HA -0.242 3.947 4.170 0.033 0.000 0.248 97 I C 2.581 178.618 176.117 -0.133 0.000 1.119 97 I CA 0.994 62.111 61.300 -0.305 0.000 1.417 97 I CB -0.374 37.119 38.000 -0.845 0.000 1.078 97 I HN 0.223 nan 8.210 nan 0.000 0.421 98 R N 0.961 121.437 120.500 -0.040 0.000 2.105 98 R HA -0.205 4.155 4.340 0.033 0.000 0.239 98 R C 2.305 178.709 176.300 0.174 0.000 1.135 98 R CA 1.377 57.550 56.100 0.121 0.000 0.967 98 R CB -0.346 29.875 30.300 -0.131 0.000 0.861 98 R HN 0.298 nan 8.270 nan 0.000 0.442 99 K N 0.688 121.172 120.400 0.139 0.000 2.057 99 K HA -0.115 4.224 4.320 0.033 0.000 0.207 99 K C 2.030 178.821 176.600 0.318 0.000 1.049 99 K CA 1.424 57.839 56.287 0.213 0.000 0.931 99 K CB -0.064 32.583 32.500 0.246 0.000 0.714 99 K HN 0.183 nan 8.250 nan 0.000 0.440 100 A N 0.347 123.342 122.820 0.292 0.000 1.968 100 A HA -0.055 4.284 4.320 0.033 0.000 0.217 100 A C 2.147 179.913 177.584 0.302 0.000 1.169 100 A CA 1.252 53.529 52.037 0.400 0.000 0.638 100 A CB -0.346 18.834 19.000 0.299 0.000 0.812 100 A HN 0.163 nan 8.150 nan 0.000 0.446 101 V N -0.270 119.599 119.914 -0.076 0.000 2.358 101 V HA -0.198 3.942 4.120 0.033 0.000 0.246 101 V C 2.712 178.800 176.094 -0.010 0.000 1.047 101 V CA 2.380 64.498 62.300 -0.303 0.000 1.035 101 V CB -1.269 30.313 31.823 -0.403 0.000 0.658 101 V HN 0.583 nan 8.190 nan 0.000 0.452 102 T N 0.439 115.065 114.554 0.121 0.000 2.684 102 T HA -0.235 4.135 4.350 0.033 0.000 0.267 102 T C 1.712 176.503 174.700 0.150 0.000 1.036 102 T CA 2.097 64.273 62.100 0.127 0.000 1.148 102 T CB -0.453 68.508 68.868 0.155 0.000 0.863 102 T HN 0.453 nan 8.240 nan 0.000 0.436 103 F N 2.126 122.131 119.950 0.092 0.000 2.161 103 F HA 0.003 4.552 4.527 0.036 0.000 0.300 103 F C 2.282 178.153 175.800 0.118 0.000 1.089 103 F CA 1.115 59.176 58.000 0.101 0.000 1.282 103 F CB -0.886 38.239 39.000 0.210 0.000 1.010 103 F HN 0.153 nan 8.300 nan 0.000 0.485 104 G N 0.740 109.580 108.800 0.066 0.000 2.433 104 G HA2 -0.238 3.742 3.960 0.033 0.000 0.216 104 G HA3 -0.238 3.742 3.960 0.033 0.000 0.216 104 G C 1.775 176.645 174.900 -0.050 0.000 1.186 104 G CA 0.675 45.767 45.100 -0.014 0.000 0.779 104 G HN 0.209 nan 8.290 nan 0.000 0.543 105 R N 0.991 121.476 120.500 -0.025 0.000 2.081 105 R HA 0.056 4.415 4.340 0.033 0.000 0.235 105 R C 2.871 179.145 176.300 -0.044 0.000 1.131 105 R CA 1.281 57.372 56.100 -0.016 0.000 0.960 105 R CB -1.389 28.892 30.300 -0.030 0.000 0.856 105 R HN 0.353 nan 8.270 nan 0.000 0.436 106 A N 0.902 123.675 122.820 -0.078 0.000 1.933 106 A HA -0.123 4.216 4.320 0.033 0.000 0.218 106 A C 2.409 179.880 177.584 -0.187 0.000 1.175 106 A CA 1.803 53.771 52.037 -0.114 0.000 0.628 106 A CB -0.460 18.485 19.000 -0.091 0.000 0.814 106 A HN 0.281 nan 8.150 nan 0.000 0.444 107 S N -0.448 115.101 115.700 -0.252 0.000 2.356 107 S HA -0.126 4.363 4.470 0.033 0.000 0.223 107 S C 1.913 176.511 174.600 -0.003 0.000 1.032 107 S CA 1.388 59.472 58.200 -0.192 0.000 1.005 107 S CB -0.482 62.568 63.200 -0.251 0.000 0.867 107 S HN 0.355 nan 8.310 nan 0.000 0.449 108 V N 1.969 121.918 119.914 0.058 0.000 2.287 108 V HA -0.178 3.962 4.120 0.033 0.000 0.248 108 V C 2.268 178.443 176.094 0.135 0.000 1.053 108 V CA 1.671 64.104 62.300 0.223 0.000 1.027 108 V CB -0.698 31.284 31.823 0.265 0.000 0.646 108 V HN 0.354 nan 8.190 nan 0.000 0.447 109 L N -0.389 120.845 121.223 0.018 0.000 2.012 109 L HA -0.179 4.180 4.340 0.033 0.000 0.210 109 L C 2.236 179.059 176.870 -0.078 0.000 1.073 109 L CA 2.089 56.910 54.840 -0.031 0.000 0.748 109 L CB -0.630 41.390 42.059 -0.065 0.000 0.891 109 L HN 0.319 nan 8.230 nan 0.000 0.431 110 L N -1.170 119.954 121.223 -0.164 0.000 2.017 110 L HA -0.160 4.199 4.340 0.033 0.000 0.208 110 L C 2.283 179.032 176.870 -0.203 0.000 1.073 110 L CA 1.817 56.484 54.840 -0.290 0.000 0.745 110 L CB -0.900 40.790 42.059 -0.613 0.000 0.894 110 L HN 0.358 nan 8.230 nan 0.000 0.432 111 L N -0.033 121.139 121.223 -0.084 0.000 2.083 111 L HA -0.175 4.184 4.340 0.033 0.000 0.209 111 L C 2.297 179.068 176.870 -0.165 0.000 1.083 111 L CA 1.569 56.319 54.840 -0.150 0.000 0.752 111 L CB -1.050 40.790 42.059 -0.366 0.000 0.899 111 L HN 0.369 nan 8.230 nan 0.000 0.433 112 N N -0.004 118.692 118.700 -0.005 0.000 2.043 112 N HA -0.239 4.520 4.740 0.033 0.000 0.193 112 N C 1.608 177.108 175.510 -0.017 0.000 1.037 112 N CA 1.685 54.777 53.050 0.071 0.000 0.851 112 N CB -0.442 38.107 38.487 0.105 0.000 1.027 112 N HN 0.467 nan 8.380 nan 0.000 0.422 113 D N 0.854 121.219 120.400 -0.059 0.000 2.116 113 D HA -0.111 4.548 4.640 0.033 0.000 0.193 113 D C 2.172 178.416 176.300 -0.094 0.000 0.998 113 D CA 0.957 54.909 54.000 -0.081 0.000 0.836 113 D CB -0.244 40.489 40.800 -0.112 0.000 0.951 113 D HN 0.195 nan 8.370 nan 0.000 0.449 114 L N -0.200 120.943 121.223 -0.133 0.000 2.046 114 L HA -0.108 4.251 4.340 0.033 0.000 0.208 114 L C 2.574 179.393 176.870 -0.085 0.000 1.077 114 L CA 0.562 55.323 54.840 -0.132 0.000 0.747 114 L CB -0.417 41.534 42.059 -0.181 0.000 0.896 114 L HN 0.155 nan 8.230 nan 0.000 0.432 115 L N -0.366 120.810 121.223 -0.080 0.000 2.450 115 L HA -0.129 4.231 4.340 0.033 0.000 0.224 115 L C 2.452 179.308 176.870 -0.023 0.000 1.149 115 L CA 0.579 55.389 54.840 -0.049 0.000 0.816 115 L CB -0.485 41.556 42.059 -0.031 0.000 0.932 115 L HN 0.245 nan 8.230 nan 0.000 0.449 116 R N 0.258 120.742 120.500 -0.027 0.000 2.341 116 R HA -0.083 4.277 4.340 0.033 0.000 0.213 116 R C 0.622 176.912 176.300 -0.017 0.000 1.082 116 R CA 0.723 56.812 56.100 -0.018 0.000 1.017 116 R CB 0.012 30.298 30.300 -0.023 0.000 0.860 116 R HN 0.466 nan 8.270 nan 0.000 0.473 117 E N 0.094 120.282 120.200 -0.021 0.000 2.744 117 E HA 0.041 4.411 4.350 0.033 0.000 0.210 117 E C -0.513 176.082 176.600 -0.007 0.000 0.950 117 E CA 0.073 56.465 56.400 -0.012 0.000 1.282 117 E CB 0.905 30.596 29.700 -0.015 0.000 1.123 117 E HN 0.422 nan 8.360 nan 0.000 0.544 118 E N 0.667 120.861 120.200 -0.011 0.000 2.401 118 E HA 0.406 4.776 4.350 0.033 0.000 0.280 118 E C -3.030 173.566 176.600 -0.008 0.000 1.039 118 E CA -1.913 54.485 56.400 -0.003 0.000 0.814 118 E CB 1.794 31.495 29.700 0.002 0.000 1.275 118 E HN -0.285 nan 8.360 nan 0.000 0.448 119 P HA 0.055 nan 4.420 nan 0.000 0.271 119 P C -0.092 177.196 177.300 -0.020 0.000 1.233 119 P CA -0.654 62.447 63.100 0.001 0.000 0.789 119 P CB 0.426 32.135 31.700 0.015 0.000 0.951 120 L N 2.682 123.891 121.223 -0.022 0.000 2.499 120 L HA 0.142 4.502 4.340 0.033 0.000 0.281 120 L C -1.930 174.907 176.870 -0.054 0.000 1.234 120 L CA -1.031 53.778 54.840 -0.052 0.000 0.839 120 L CB -1.411 40.640 42.059 -0.013 0.000 1.104 120 L HN 0.348 nan 8.230 nan 0.000 0.500 121 P HA 0.138 nan 4.420 nan 0.000 0.274 121 P C -0.275 176.979 177.300 -0.076 0.000 1.237 121 P CA -0.249 62.793 63.100 -0.096 0.000 0.793 121 P CB 0.511 32.112 31.700 -0.164 0.000 0.977 122 D N -0.494 119.862 120.400 -0.074 0.000 2.277 122 D HA 0.043 4.703 4.640 0.033 0.000 0.208 122 D C 0.379 176.622 176.300 -0.096 0.000 0.962 122 D CA 1.042 55.007 54.000 -0.059 0.000 0.865 122 D CB 0.373 41.150 40.800 -0.038 0.000 0.939 122 D HN 0.072 nan 8.370 nan 0.000 0.510 123 V N -0.030 119.784 119.914 -0.165 0.000 3.077 123 V HA 0.352 4.492 4.120 0.033 0.000 0.299 123 V C -1.735 174.234 176.094 -0.207 0.000 1.276 123 V CA -0.932 61.244 62.300 -0.207 0.000 0.993 123 V CB 2.635 34.226 31.823 -0.387 0.000 1.076 123 V HN -0.211 nan 8.190 nan 0.000 0.434 124 V N 5.717 125.562 119.914 -0.115 0.000 2.459 124 V HA 0.648 4.788 4.120 0.033 0.000 0.295 124 V C -0.733 175.435 176.094 0.124 0.000 1.029 124 V CA -0.154 62.120 62.300 -0.042 0.000 0.874 124 V CB 1.533 33.332 31.823 -0.040 0.000 0.985 124 V HN 1.063 nan 8.190 nan 0.000 0.438 125 H N 7.232 126.317 119.070 0.026 0.000 2.762 125 H HA 0.571 5.146 4.556 0.033 0.000 0.310 125 H C -1.117 174.329 175.328 0.198 0.000 1.004 125 H CA -0.853 55.226 56.048 0.051 0.000 1.267 125 H CB 1.132 30.863 29.762 -0.052 0.000 1.437 125 H HN 0.703 nan 8.280 nan 0.000 0.498 126 F N 2.524 122.601 119.950 0.212 0.000 2.538 126 F HA 0.529 5.072 4.527 0.028 0.000 0.325 126 F C -1.005 174.900 175.800 0.175 0.000 1.066 126 F CA -1.043 57.089 58.000 0.221 0.000 0.946 126 F CB 1.486 40.635 39.000 0.248 0.000 1.199 126 F HN 0.395 nan 8.300 nan 0.000 0.473 127 H N 1.739 121.047 119.070 0.397 0.000 2.658 127 H HA 0.327 4.904 4.556 0.034 0.000 0.337 127 H C -1.022 174.558 175.328 0.420 0.000 1.009 127 H CA -0.344 55.898 56.048 0.324 0.000 1.231 127 H CB 1.503 31.405 29.762 0.233 0.000 1.508 127 H HN 0.759 nan 8.280 nan 0.000 0.517 128 D N 0.692 121.395 120.400 0.504 0.000 10.807 128 D HA -0.212 4.448 4.640 0.033 0.000 0.359 128 D C 1.197 177.822 176.300 0.541 0.000 3.110 128 D CA 0.963 55.244 54.000 0.469 0.000 2.589 128 D CB -0.237 40.790 40.800 0.379 0.000 1.188 128 D HN 0.764 nan 8.370 nan 0.000 0.949 129 W N 0.612 122.068 121.300 0.261 0.000 2.467 129 W HA -0.043 4.635 4.660 0.031 0.000 0.275 129 W C 1.474 177.963 176.519 -0.050 0.000 1.239 129 W CA 1.027 58.441 57.345 0.115 0.000 1.266 129 W CB -1.039 28.401 29.460 -0.035 0.000 1.112 129 W HN 0.498 nan 8.180 nan 0.000 0.576 130 H N 1.850 120.456 119.070 -0.772 0.000 2.489 130 H HA -0.114 4.461 4.556 0.032 0.000 0.295 130 H C 2.163 177.347 175.328 -0.239 0.000 1.082 130 H CA 2.737 58.202 56.048 -0.972 0.000 1.295 130 H CB -0.498 28.328 29.762 -1.559 0.000 1.380 130 H HN 0.151 nan 8.280 nan 0.000 0.548 131 T N -2.691 112.000 114.554 0.227 0.000 3.092 131 T HA 0.144 4.514 4.350 0.033 0.000 0.258 131 T C 1.727 176.630 174.700 0.339 0.000 1.031 131 T CA 0.031 62.420 62.100 0.482 0.000 0.925 131 T CB -0.323 68.927 68.868 0.637 0.000 1.036 131 T HN 0.085 nan 8.240 nan 0.000 0.544 132 V N 0.678 120.694 119.914 0.169 0.000 2.490 132 V HA -0.052 4.088 4.120 0.033 0.000 0.250 132 V C 2.083 178.051 176.094 -0.210 0.000 1.061 132 V CA 1.638 63.892 62.300 -0.076 0.000 1.064 132 V CB -0.999 30.748 31.823 -0.127 0.000 0.670 132 V HN 0.510 nan 8.190 nan 0.000 0.461 133 F N 0.786 120.772 119.950 0.061 0.000 2.134 133 F HA -0.113 4.433 4.527 0.031 0.000 0.299 133 F C 2.481 178.247 175.800 -0.056 0.000 1.097 133 F CA 1.347 59.347 58.000 0.000 0.000 1.264 133 F CB -0.743 38.256 39.000 -0.001 0.000 1.001 133 F HN 0.107 nan 8.300 nan 0.000 0.479 134 A N 0.435 123.340 122.820 0.142 0.000 1.873 134 A HA -0.020 4.320 4.320 0.033 0.000 0.215 134 A C 2.522 179.994 177.584 -0.186 0.000 1.186 134 A CA 1.689 53.712 52.037 -0.024 0.000 0.616 134 A CB -1.582 17.395 19.000 -0.038 0.000 0.823 134 A HN 0.388 nan 8.150 nan 0.000 0.442 135 G N -0.412 108.127 108.800 -0.435 0.000 2.421 135 G HA2 -0.016 3.964 3.960 0.033 0.000 0.216 135 G HA3 -0.016 3.964 3.960 0.033 0.000 0.216 135 G C 1.761 176.292 174.900 -0.616 0.000 1.171 135 G CA 1.548 46.071 45.100 -0.963 0.000 0.775 135 G HN 0.819 nan 8.290 nan 0.000 0.543 136 A N 0.296 122.842 122.820 -0.456 0.000 1.933 136 A HA 0.137 4.477 4.320 0.033 0.000 0.218 136 A C 2.433 179.890 177.584 -0.212 0.000 1.175 136 A CA 1.206 53.096 52.037 -0.244 0.000 0.628 136 A CB -0.334 18.601 19.000 -0.108 0.000 0.814 136 A HN 0.363 nan 8.150 nan 0.000 0.444 137 L N -0.851 120.259 121.223 -0.189 0.000 2.109 137 L HA -0.102 4.257 4.340 0.033 0.000 0.207 137 L C 2.415 179.170 176.870 -0.192 0.000 1.086 137 L CA 0.919 55.596 54.840 -0.272 0.000 0.760 137 L CB -0.355 41.636 42.059 -0.114 0.000 0.910 137 L HN 0.368 nan 8.230 nan 0.000 0.437 138 I N -0.228 120.325 120.570 -0.028 0.000 2.202 138 I HA -0.284 3.905 4.170 0.033 0.000 0.242 138 I C 2.637 178.846 176.117 0.152 0.000 1.091 138 I CA 1.016 62.435 61.300 0.200 0.000 1.368 138 I CB -0.142 37.885 38.000 0.043 0.000 1.058 138 I HN 0.163 nan 8.210 nan 0.000 0.410 139 K N 1.797 122.182 120.400 -0.025 0.000 2.015 139 K HA -0.292 4.048 4.320 0.033 0.000 0.216 139 K C 2.128 178.697 176.600 -0.052 0.000 1.052 139 K CA 2.038 58.307 56.287 -0.030 0.000 0.937 139 K CB -0.304 32.150 32.500 -0.077 0.000 0.719 139 K HN 0.085 nan 8.250 nan 0.000 0.446 140 K N -0.934 119.370 120.400 -0.161 0.000 2.032 140 K HA -0.198 4.142 4.320 0.033 0.000 0.209 140 K C 2.056 178.546 176.600 -0.184 0.000 1.048 140 K CA 1.935 58.084 56.287 -0.230 0.000 0.927 140 K CB -0.264 31.976 32.500 -0.432 0.000 0.712 140 K HN 0.412 nan 8.250 nan 0.000 0.441 141 Y N -1.647 118.531 120.300 -0.204 0.000 2.397 141 Y HA -0.021 4.542 4.550 0.021 0.000 0.292 141 Y C 1.380 176.931 175.900 -0.581 0.000 1.115 141 Y CA 0.141 57.951 58.100 -0.484 0.000 1.208 141 Y CB 0.339 38.306 38.460 -0.822 0.000 1.046 141 Y HN -0.006 nan 8.280 nan 0.000 0.552 142 F N -1.213 118.799 119.950 0.104 0.000 2.706 142 F HA 0.241 4.761 4.527 -0.011 0.000 0.308 142 F C 0.391 176.197 175.800 0.010 0.000 1.095 142 F CA -0.288 57.738 58.000 0.043 0.000 1.244 142 F CB 0.507 39.517 39.000 0.017 0.000 1.063 142 F HN -0.386 nan 8.300 nan 0.000 0.582 143 K N 2.037 122.518 120.400 0.135 0.000 3.244 143 K HA -0.170 4.170 4.320 0.033 0.000 0.270 143 K C -0.464 176.175 176.600 0.065 0.000 1.016 143 K CA 0.488 56.815 56.287 0.066 0.000 0.754 143 K CB -1.890 30.636 32.500 0.044 0.000 1.326 143 K HN 0.650 nan 8.250 nan 0.000 0.465 144 I N -2.979 117.630 120.570 0.065 0.000 2.693 144 I HA 0.610 4.800 4.170 0.033 0.000 0.303 144 I C -2.196 173.927 176.117 0.010 0.000 1.025 144 I CA -2.730 58.586 61.300 0.027 0.000 1.086 144 I CB 2.301 40.304 38.000 0.005 0.000 1.268 144 I HN -0.199 nan 8.210 nan 0.000 0.440 145 P HA 0.150 nan 4.420 nan 0.000 0.265 145 P C -0.997 176.312 177.300 0.016 0.000 1.193 145 P CA 0.107 63.211 63.100 0.007 0.000 0.765 145 P CB 0.693 32.393 31.700 0.001 0.000 0.823 146 A N 2.996 125.851 122.820 0.059 0.000 2.350 146 A HA 0.664 5.003 4.320 0.033 0.000 0.324 146 A C -1.005 176.672 177.584 0.155 0.000 1.118 146 A CA -0.574 51.554 52.037 0.152 0.000 0.783 146 A CB 1.210 20.346 19.000 0.227 0.000 1.236 146 A HN 0.326 nan 8.150 nan 0.000 0.457 147 V N 2.269 122.275 119.914 0.154 0.000 2.531 147 V HA 0.501 4.640 4.120 0.033 0.000 0.301 147 V C -1.330 174.736 176.094 -0.047 0.000 1.034 147 V CA -0.380 61.931 62.300 0.018 0.000 0.865 147 V CB 1.513 33.253 31.823 -0.139 0.000 0.995 147 V HN 0.791 nan 8.190 nan 0.000 0.424 148 F N 3.624 123.354 119.950 -0.367 0.000 2.449 148 F HA 0.717 5.263 4.527 0.032 0.000 0.342 148 F C 0.135 175.741 175.800 -0.322 0.000 1.127 148 F CA -0.590 56.978 58.000 -0.720 0.000 0.975 148 F CB 1.690 40.294 39.000 -0.660 0.000 1.146 148 F HN 0.460 nan 8.300 nan 0.000 0.444 149 T N 7.452 121.681 114.554 -0.542 0.000 2.779 149 T HA 0.526 4.896 4.350 0.033 0.000 0.280 149 T C -0.189 174.204 174.700 -0.512 0.000 0.987 149 T CA -0.492 61.359 62.100 -0.415 0.000 0.966 149 T CB 1.057 69.834 68.868 -0.152 0.000 0.933 149 T HN 0.295 nan 8.240 nan 0.000 0.442 150 I N 3.944 124.288 120.570 -0.378 0.000 2.321 150 I HA 0.246 4.435 4.170 0.033 0.000 0.291 150 I C 1.074 177.221 176.117 0.048 0.000 0.998 150 I CA -0.459 60.781 61.300 -0.099 0.000 1.227 150 I CB 1.262 39.342 38.000 0.132 0.000 1.368 150 I HN 0.806 nan 8.210 nan 0.000 0.466 151 H N 5.398 124.576 119.070 0.180 0.000 2.553 151 H HA 0.255 4.829 4.556 0.031 0.000 0.276 151 H C 0.515 175.933 175.328 0.151 0.000 0.979 151 H CA 0.265 56.422 56.048 0.181 0.000 1.268 151 H CB 1.246 31.119 29.762 0.184 0.000 1.450 151 H HN 0.442 nan 8.280 nan 0.000 0.527 152 R N 1.002 121.696 120.500 0.324 0.000 2.572 152 R HA 0.105 4.465 4.340 0.033 0.000 0.273 152 R C -1.804 174.656 176.300 0.267 0.000 1.168 152 R CA -0.726 55.533 56.100 0.265 0.000 1.021 152 R CB 1.501 31.936 30.300 0.224 0.000 1.249 152 R HN -0.060 nan 8.270 nan 0.000 0.423 153 L N 3.854 125.225 121.223 0.246 0.000 2.433 153 L HA 0.119 4.479 4.340 0.033 0.000 0.275 153 L C 1.185 178.040 176.870 -0.026 0.000 1.128 153 L CA 0.529 55.376 54.840 0.011 0.000 0.875 153 L CB 0.645 42.593 42.059 -0.185 0.000 1.171 153 L HN 0.664 nan 8.230 nan 0.000 0.463 154 N N 2.922 121.604 118.700 -0.029 0.000 2.416 154 N HA -0.051 4.708 4.740 0.033 0.000 0.177 154 N C -0.151 175.250 175.510 -0.182 0.000 1.036 154 N CA 0.361 53.370 53.050 -0.067 0.000 0.901 154 N CB 0.103 38.537 38.487 -0.089 0.000 0.976 154 N HN 0.500 nan 8.380 nan 0.000 0.444 155 K N -0.296 119.957 120.400 -0.246 0.000 3.653 155 K HA -0.172 4.167 4.320 0.033 0.000 0.275 155 K C -1.073 175.409 176.600 -0.197 0.000 0.962 155 K CA 0.454 56.598 56.287 -0.238 0.000 0.773 155 K CB -1.891 30.482 32.500 -0.213 0.000 1.463 155 K HN 0.189 nan 8.250 nan 0.000 0.450 156 S N 0.028 115.599 115.700 -0.215 0.000 2.550 156 S HA 0.566 5.055 4.470 0.033 0.000 0.270 156 S C -1.354 173.175 174.600 -0.119 0.000 1.145 156 S CA -1.082 57.008 58.200 -0.183 0.000 0.852 156 S CB 1.450 64.500 63.200 -0.250 0.000 1.119 156 S HN 0.276 nan 8.310 nan 0.000 0.465 157 K N 1.945 122.329 120.400 -0.026 0.000 2.221 157 K HA 0.666 5.005 4.320 0.033 0.000 0.243 157 K C -1.097 175.608 176.600 0.175 0.000 0.968 157 K CA -0.786 55.540 56.287 0.066 0.000 0.846 157 K CB 1.460 34.004 32.500 0.073 0.000 1.141 157 K HN 0.514 nan 8.250 nan 0.000 0.434 158 L N 2.510 123.888 121.223 0.258 0.000 2.346 158 L HA 0.453 4.812 4.340 0.033 0.000 0.274 158 L C -2.363 174.781 176.870 0.456 0.000 1.007 158 L CA -2.615 52.453 54.840 0.378 0.000 0.818 158 L CB 1.663 43.953 42.059 0.384 0.000 1.284 158 L HN 0.314 nan 8.230 nan 0.000 0.424 159 P HA -0.027 nan 4.420 nan 0.000 0.266 159 P C 0.238 177.847 177.300 0.515 0.000 1.195 159 P CA 0.049 63.417 63.100 0.448 0.000 0.768 159 P CB 0.789 32.745 31.700 0.427 0.000 0.838 160 A N 3.403 126.445 122.820 0.369 0.000 2.032 160 A HA -0.245 4.095 4.320 0.033 0.000 0.221 160 A C 1.853 179.572 177.584 0.224 0.000 1.165 160 A CA 1.389 53.584 52.037 0.263 0.000 0.645 160 A CB -1.761 17.304 19.000 0.108 0.000 0.807 160 A HN 0.632 nan 8.150 nan 0.000 0.453 161 F N -0.282 119.752 119.950 0.140 0.000 2.111 161 F HA -0.315 4.233 4.527 0.035 0.000 0.300 161 F C 1.939 177.696 175.800 -0.071 0.000 1.088 161 F CA 2.121 60.134 58.000 0.021 0.000 1.243 161 F CB -0.463 38.413 39.000 -0.206 0.000 0.996 161 F HN 0.378 nan 8.300 nan 0.000 0.483 162 Y N -1.690 118.685 120.300 0.125 0.000 2.314 162 Y HA -0.120 4.449 4.550 0.031 0.000 0.293 162 Y C 2.108 177.810 175.900 -0.330 0.000 1.129 162 Y CA 1.276 59.281 58.100 -0.159 0.000 1.201 162 Y CB -0.646 37.776 38.460 -0.063 0.000 0.999 162 Y HN 0.032 nan 8.280 nan 0.000 0.541 163 F N -1.355 118.672 119.950 0.129 0.000 2.293 163 F HA -0.157 4.387 4.527 0.029 0.000 0.297 163 F C 2.292 178.047 175.800 -0.076 0.000 1.089 163 F CA 1.011 59.068 58.000 0.095 0.000 1.377 163 F CB -0.332 38.679 39.000 0.018 0.000 1.051 163 F HN 0.156 nan 8.300 nan 0.000 0.511 164 H N 0.178 119.299 119.070 0.086 0.000 2.357 164 H HA -0.067 4.508 4.556 0.032 0.000 0.301 164 H C 2.032 177.233 175.328 -0.210 0.000 1.082 164 H CA 1.349 57.365 56.048 -0.054 0.000 1.342 164 H CB -0.319 29.394 29.762 -0.081 0.000 1.389 164 H HN 0.231 nan 8.280 nan 0.000 0.511 165 E N 0.538 120.551 120.200 -0.311 0.000 2.208 165 E HA -0.011 4.359 4.350 0.033 0.000 0.193 165 E C 2.159 178.479 176.600 -0.467 0.000 0.988 165 E CA 0.649 56.711 56.400 -0.563 0.000 0.828 165 E CB -0.041 28.996 29.700 -1.105 0.000 0.763 165 E HN 0.367 nan 8.360 nan 0.000 0.478 166 A N 0.310 122.921 122.820 -0.350 0.000 2.167 166 A HA 0.191 4.531 4.320 0.033 0.000 0.214 166 A C 1.611 179.147 177.584 -0.079 0.000 1.151 166 A CA 1.066 52.958 52.037 -0.242 0.000 0.735 166 A CB -0.229 18.650 19.000 -0.202 0.000 0.802 166 A HN 0.264 nan 8.150 nan 0.000 0.467 167 G N -1.361 107.414 108.800 -0.042 0.000 2.204 167 G HA2 -0.171 3.808 3.960 0.033 0.000 0.244 167 G HA3 -0.171 3.808 3.960 0.033 0.000 0.244 167 G C 0.141 175.074 174.900 0.054 0.000 1.062 167 G CA 0.276 45.392 45.100 0.026 0.000 0.798 167 G HN 0.596 nan 8.290 nan 0.000 0.496 168 L N 0.246 121.533 121.223 0.106 0.000 3.288 168 L HA 0.247 4.607 4.340 0.033 0.000 0.293 168 L C 2.078 179.019 176.870 0.118 0.000 1.294 168 L CA 0.204 55.121 54.840 0.127 0.000 1.006 168 L CB 0.483 42.702 42.059 0.266 0.000 1.407 168 L HN 0.173 nan 8.230 nan 0.000 0.592 169 S N 0.976 116.761 115.700 0.142 0.000 2.380 169 S HA -0.210 4.280 4.470 0.033 0.000 0.229 169 S C 1.984 176.619 174.600 0.058 0.000 1.043 169 S CA 2.159 60.479 58.200 0.199 0.000 1.038 169 S CB -0.053 63.308 63.200 0.270 0.000 0.872 169 S HN 0.691 nan 8.310 nan 0.000 0.456 170 E N 1.470 121.685 120.200 0.026 0.000 2.267 170 E HA -0.163 4.206 4.350 0.033 0.000 0.197 170 E C 1.405 177.954 176.600 -0.085 0.000 0.998 170 E CA 0.987 57.374 56.400 -0.021 0.000 0.830 170 E CB -0.507 29.191 29.700 -0.003 0.000 0.751 170 E HN 0.517 nan 8.360 nan 0.000 0.491 171 L N 0.436 121.596 121.223 -0.105 0.000 2.611 171 L HA 0.266 4.625 4.340 0.033 0.000 0.229 171 L C 1.083 177.691 176.870 -0.437 0.000 1.137 171 L CA 0.300 55.001 54.840 -0.231 0.000 0.901 171 L CB 0.163 42.122 42.059 -0.168 0.000 1.098 171 L HN 0.054 nan 8.230 nan 0.000 0.456 172 A N 0.511 123.126 122.820 -0.341 0.000 3.248 172 A HA 0.426 4.765 4.320 0.033 0.000 0.315 172 A C -1.842 175.567 177.584 -0.293 0.000 0.974 172 A CA -0.671 51.138 52.037 -0.380 0.000 0.939 172 A CB -0.138 18.615 19.000 -0.412 0.000 1.061 172 A HN -0.039 nan 8.150 nan 0.000 0.481 173 P HA 0.137 nan 4.420 nan 0.000 0.255 173 P C -0.700 176.160 177.300 -0.733 0.000 1.301 173 P CA 0.598 63.353 63.100 -0.575 0.000 0.817 173 P CB -0.326 30.908 31.700 -0.778 0.000 1.259 174 Y N -1.447 118.810 120.300 -0.071 0.000 2.609 174 Y HA 0.382 4.951 4.550 0.033 0.000 0.342 174 Y C -1.584 174.322 175.900 0.009 0.000 1.058 174 Y CA -2.721 55.358 58.100 -0.035 0.000 1.055 174 Y CB 0.539 38.961 38.460 -0.064 0.000 1.292 174 Y HN -0.367 nan 8.280 nan 0.000 0.476 175 P HA -0.082 nan 4.420 nan 0.000 0.221 175 P C -0.754 176.656 177.300 0.182 0.000 1.145 175 P CA 1.691 64.895 63.100 0.174 0.000 0.795 175 P CB 0.424 32.205 31.700 0.135 0.000 0.775 176 D N -0.910 119.595 120.400 0.174 0.000 2.857 176 D HA 0.337 4.997 4.640 0.033 0.000 0.227 176 D C -0.737 175.646 176.300 0.138 0.000 1.192 176 D CA -0.251 53.851 54.000 0.170 0.000 0.857 176 D CB 2.326 43.201 40.800 0.125 0.000 1.645 176 D HN -0.227 nan 8.370 nan 0.000 0.482 177 I N 1.483 122.147 120.570 0.157 0.000 2.571 177 I HA 0.100 4.289 4.170 0.033 0.000 0.289 177 I C -0.521 175.676 176.117 0.133 0.000 1.115 177 I CA -0.573 60.770 61.300 0.072 0.000 1.045 177 I CB 2.081 40.003 38.000 -0.130 0.000 1.238 177 I HN 0.291 nan 8.210 nan 0.000 0.424 178 D N 8.983 129.437 120.400 0.090 0.000 2.325 178 D HA 0.218 4.878 4.640 0.033 0.000 0.251 178 D C -1.606 174.814 176.300 0.200 0.000 1.196 178 D CA -1.798 52.283 54.000 0.135 0.000 0.866 178 D CB 1.841 42.755 40.800 0.189 0.000 1.101 178 D HN 0.210 nan 8.370 nan 0.000 0.476 179 P HA -0.091 nan 4.420 nan 0.000 0.221 179 P C 0.859 178.336 177.300 0.294 0.000 1.150 179 P CA 0.861 64.127 63.100 0.277 0.000 0.800 179 P CB 0.537 32.358 31.700 0.202 0.000 0.787 180 E N -0.964 119.425 120.200 0.314 0.000 2.106 180 E HA -0.207 4.163 4.350 0.033 0.000 0.192 180 E C 2.156 179.179 176.600 0.705 0.000 0.984 180 E CA 0.869 57.571 56.400 0.503 0.000 0.806 180 E CB -0.601 29.227 29.700 0.213 0.000 0.750 180 E HN 0.458 nan 8.360 nan 0.000 0.458 181 H N -0.373 119.031 119.070 0.556 0.000 2.389 181 H HA -0.059 4.515 4.556 0.031 0.000 0.299 181 H C 1.891 177.457 175.328 0.395 0.000 1.081 181 H CA 1.543 57.935 56.048 0.573 0.000 1.345 181 H CB 0.338 30.319 29.762 0.366 0.000 1.393 181 H HN 0.028 nan 8.280 nan 0.000 0.520 182 T N -0.925 113.867 114.554 0.397 0.000 2.746 182 T HA -0.132 4.238 4.350 0.033 0.000 0.267 182 T C 2.106 176.940 174.700 0.222 0.000 1.039 182 T CA 1.082 63.322 62.100 0.234 0.000 1.142 182 T CB -0.678 68.234 68.868 0.074 0.000 0.866 182 T HN 0.608 nan 8.240 nan 0.000 0.444 183 G N 0.839 109.677 108.800 0.063 0.000 2.418 183 G HA2 -0.031 3.948 3.960 0.033 0.000 0.217 183 G HA3 -0.031 3.948 3.960 0.033 0.000 0.217 183 G C 1.715 176.521 174.900 -0.157 0.000 1.158 183 G CA 0.901 45.771 45.100 -0.384 0.000 0.771 183 G HN 0.562 nan 8.290 nan 0.000 0.545 184 G N -0.376 108.464 108.800 0.066 0.000 2.422 184 G HA2 -0.201 3.779 3.960 0.033 0.000 0.218 184 G HA3 -0.201 3.779 3.960 0.033 0.000 0.218 184 G C 1.611 176.410 174.900 -0.168 0.000 1.140 184 G CA 1.034 45.857 45.100 -0.461 0.000 0.775 184 G HN 0.430 nan 8.290 nan 0.000 0.545 185 Y N 2.133 122.533 120.300 0.165 0.000 2.163 185 Y HA -0.100 4.475 4.550 0.041 0.000 0.288 185 Y C 2.398 178.379 175.900 0.135 0.000 1.136 185 Y CA 1.740 60.013 58.100 0.287 0.000 1.147 185 Y CB -0.176 38.461 38.460 0.294 0.000 0.987 185 Y HN 0.251 nan 8.280 nan 0.000 0.509 186 I N -0.278 120.293 120.570 0.002 0.000 3.251 186 I HA 0.321 4.511 4.170 0.033 0.000 0.277 186 I C 1.127 177.221 176.117 -0.039 0.000 1.268 186 I CA 0.213 61.443 61.300 -0.116 0.000 1.449 186 I CB -1.084 36.916 38.000 0.001 0.000 1.083 186 I HN 0.124 nan 8.210 nan 0.000 0.464 187 A N 1.353 124.195 122.820 0.036 0.000 2.407 187 A HA 0.168 4.508 4.320 0.033 0.000 0.248 187 A C 0.919 178.516 177.584 0.021 0.000 1.082 187 A CA -0.033 52.059 52.037 0.092 0.000 0.785 187 A CB 0.057 19.135 19.000 0.130 0.000 1.020 187 A HN 0.427 nan 8.150 nan 0.000 0.489 188 D N 0.284 120.705 120.400 0.036 0.000 2.162 188 D HA 0.023 4.683 4.640 0.033 0.000 0.203 188 D C 0.300 176.613 176.300 0.021 0.000 0.967 188 D CA 1.289 55.299 54.000 0.017 0.000 0.840 188 D CB 0.181 40.994 40.800 0.021 0.000 0.972 188 D HN 0.354 nan 8.370 nan 0.000 0.482 189 I N 1.249 121.833 120.570 0.024 0.000 2.647 189 I HA 0.239 4.428 4.170 0.033 0.000 0.295 189 I C -0.372 175.741 176.117 -0.006 0.000 1.078 189 I CA -0.698 60.607 61.300 0.009 0.000 1.048 189 I CB 2.584 40.585 38.000 0.002 0.000 1.239 189 I HN -0.349 nan 8.210 nan 0.000 0.421 190 V N 3.648 123.547 119.914 -0.025 0.000 2.628 190 V HA 0.743 4.883 4.120 0.033 0.000 0.306 190 V C 0.082 176.137 176.094 -0.065 0.000 1.045 190 V CA -0.476 61.789 62.300 -0.060 0.000 0.905 190 V CB 2.180 33.929 31.823 -0.124 0.000 0.997 190 V HN 0.943 nan 8.190 nan 0.000 0.436 191 T N -0.194 114.300 114.554 -0.100 0.000 2.896 191 T HA 0.762 5.132 4.350 0.033 0.000 0.297 191 T C -0.656 173.963 174.700 -0.135 0.000 1.108 191 T CA -0.563 61.479 62.100 -0.096 0.000 1.004 191 T CB 2.205 71.074 68.868 0.001 0.000 1.159 191 T HN 0.766 nan 8.240 nan 0.000 0.499 192 T N -0.380 114.086 114.554 -0.146 0.000 2.838 192 T HA 0.513 4.883 4.350 0.033 0.000 0.292 192 T C 0.842 175.542 174.700 -0.000 0.000 1.113 192 T CA -0.048 62.011 62.100 -0.068 0.000 1.008 192 T CB 1.450 70.269 68.868 -0.082 0.000 1.259 192 T HN 1.246 nan 8.240 nan 0.000 0.520 193 V N 0.905 120.856 119.914 0.062 0.000 3.646 193 V HA 0.490 4.629 4.120 0.033 0.000 0.277 193 V C 0.381 176.615 176.094 0.233 0.000 1.274 193 V CA 0.523 62.858 62.300 0.059 0.000 1.164 193 V CB -1.275 30.552 31.823 0.007 0.000 0.926 193 V HN 0.835 nan 8.190 nan 0.000 0.442 194 S N -0.657 115.165 115.700 0.205 0.000 2.565 194 S HA 0.434 4.924 4.470 0.033 0.000 0.274 194 S C 0.238 174.780 174.600 -0.096 0.000 1.144 194 S CA -0.318 58.015 58.200 0.222 0.000 0.849 194 S CB 1.797 65.292 63.200 0.492 0.000 1.103 194 S HN 0.247 nan 8.310 nan 0.000 0.455 195 R N 0.722 120.924 120.500 -0.496 0.000 2.193 195 R HA 0.122 4.482 4.340 0.033 0.000 0.213 195 R C 1.643 177.781 176.300 -0.270 0.000 1.055 195 R CA 1.483 57.064 56.100 -0.866 0.000 0.995 195 R CB -0.836 28.582 30.300 -1.471 0.000 0.893 195 R HN 0.838 nan 8.270 nan 0.000 0.459 196 G N -0.815 107.962 108.800 -0.038 0.000 2.662 196 G HA2 -0.220 3.760 3.960 0.033 0.000 0.212 196 G HA3 -0.220 3.760 3.960 0.033 0.000 0.212 196 G C 0.990 175.988 174.900 0.163 0.000 1.141 196 G CA -0.130 45.000 45.100 0.050 0.000 0.797 196 G HN 0.328 nan 8.290 nan 0.000 0.531 197 Y N 0.807 121.161 120.300 0.090 0.000 2.286 197 Y HA 0.107 4.676 4.550 0.031 0.000 0.293 197 Y C 2.378 178.410 175.900 0.222 0.000 1.124 197 Y CA 0.734 58.942 58.100 0.178 0.000 1.178 197 Y CB -0.183 38.404 38.460 0.212 0.000 1.010 197 Y HN 0.105 nan 8.280 nan 0.000 0.536 198 L N 0.253 121.528 121.223 0.086 0.000 2.081 198 L HA -0.225 4.134 4.340 0.033 0.000 0.212 198 L C 2.032 179.042 176.870 0.234 0.000 1.080 198 L CA 1.925 56.760 54.840 -0.010 0.000 0.754 198 L CB -0.699 41.299 42.059 -0.100 0.000 0.893 198 L HN 0.323 nan 8.230 nan 0.000 0.433 199 I N -0.954 119.677 120.570 0.102 0.000 2.333 199 I HA -0.184 4.006 4.170 0.033 0.000 0.246 199 I C 1.830 178.040 176.117 0.155 0.000 1.106 199 I CA 0.903 62.251 61.300 0.079 0.000 1.411 199 I CB -0.385 37.581 38.000 -0.057 0.000 1.082 199 I HN 0.184 nan 8.210 nan 0.000 0.420 200 D N 0.894 121.367 120.400 0.121 0.000 2.221 200 D HA -0.152 4.507 4.640 0.033 0.000 0.204 200 D C 1.231 177.588 176.300 0.095 0.000 0.982 200 D CA 1.145 55.211 54.000 0.111 0.000 0.857 200 D CB -0.028 40.854 40.800 0.137 0.000 0.934 200 D HN 0.289 nan 8.370 nan 0.000 0.475 201 E N -0.970 119.305 120.200 0.125 0.000 2.869 201 E HA 0.008 4.377 4.350 0.033 0.000 0.207 201 E C 0.994 177.794 176.600 0.334 0.000 0.986 201 E CA -0.371 56.097 56.400 0.113 0.000 1.131 201 E CB -0.334 29.305 29.700 -0.101 0.000 1.098 201 E HN 0.458 nan 8.360 nan 0.000 0.459 202 W N 1.105 122.493 121.300 0.146 0.000 2.392 202 W HA -0.122 4.557 4.660 0.032 0.000 0.279 202 W C 1.464 178.024 176.519 0.068 0.000 1.225 202 W CA 1.547 58.983 57.345 0.151 0.000 1.233 202 W CB 0.152 29.664 29.460 0.087 0.000 1.122 202 W HN 0.240 nan 8.180 nan 0.000 0.561 203 G N 0.511 109.351 108.800 0.067 0.000 2.469 203 G HA2 -0.383 3.597 3.960 0.033 0.000 0.220 203 G HA3 -0.383 3.597 3.960 0.033 0.000 0.220 203 G C 1.221 176.029 174.900 -0.153 0.000 1.136 203 G CA 1.147 46.211 45.100 -0.060 0.000 0.759 203 G HN 0.366 nan 8.290 nan 0.000 0.562 204 F N 0.151 119.920 119.950 -0.301 0.000 2.147 204 F HA 0.303 4.849 4.527 0.032 0.000 0.291 204 F C 2.241 177.748 175.800 -0.488 0.000 1.093 204 F CA 0.574 58.316 58.000 -0.430 0.000 1.263 204 F CB -0.182 38.490 39.000 -0.547 0.000 1.036 204 F HN 0.097 nan 8.300 nan 0.000 0.481 205 F N 1.668 121.449 119.950 -0.282 0.000 2.365 205 F HA -0.072 4.473 4.527 0.030 0.000 0.300 205 F C 2.443 177.732 175.800 -0.852 0.000 1.090 205 F CA 0.849 58.648 58.000 -0.335 0.000 1.408 205 F CB -0.385 38.660 39.000 0.076 0.000 1.060 205 F HN 0.001 nan 8.300 nan 0.000 0.534 206 R N 0.515 120.263 120.500 -1.253 0.000 2.241 206 R HA -0.139 4.221 4.340 0.033 0.000 0.224 206 R C 1.146 176.941 176.300 -0.841 0.000 1.101 206 R CA 1.705 56.889 56.100 -1.527 0.000 0.995 206 R CB -1.149 28.234 30.300 -1.528 0.000 0.870 206 R HN 0.288 nan 8.270 nan 0.000 0.463 207 N N 0.278 118.391 118.700 -0.978 0.000 2.364 207 N HA -0.105 4.655 4.740 0.033 0.000 0.183 207 N C 0.138 175.063 175.510 -0.974 0.000 1.022 207 N CA 1.159 53.575 53.050 -1.056 0.000 0.883 207 N CB -0.044 37.505 38.487 -1.564 0.000 0.965 207 N HN 0.283 nan 8.380 nan 0.000 0.438 208 F N 0.629 120.412 119.950 -0.278 0.000 2.708 208 F HA 0.280 4.829 4.527 0.035 0.000 0.300 208 F C 0.239 176.005 175.800 -0.056 0.000 1.118 208 F CA -0.680 57.248 58.000 -0.119 0.000 1.307 208 F CB -0.032 38.928 39.000 -0.067 0.000 0.986 208 F HN -0.178 nan 8.300 nan 0.000 0.522 209 E N 0.744 120.939 120.200 -0.008 0.000 2.568 209 E HA 0.162 4.531 4.350 0.033 0.000 0.262 209 E C 1.271 177.937 176.600 0.110 0.000 0.961 209 E CA 1.288 57.749 56.400 0.102 0.000 0.945 209 E CB 0.322 30.069 29.700 0.078 0.000 0.924 209 E HN 0.574 nan 8.360 nan 0.000 0.467 210 G N 3.273 112.149 108.800 0.126 0.000 2.284 210 G HA2 -0.331 3.649 3.960 0.033 0.000 0.230 210 G HA3 -0.331 3.649 3.960 0.033 0.000 0.230 210 G C 0.539 175.487 174.900 0.080 0.000 1.021 210 G CA 0.516 45.669 45.100 0.088 0.000 0.619 210 G HN 0.561 nan 8.290 nan 0.000 0.510 211 K N -0.671 119.791 120.400 0.103 0.000 2.619 211 K HA 0.692 5.032 4.320 0.033 0.000 0.201 211 K C -0.073 176.575 176.600 0.080 0.000 1.090 211 K CA -0.501 55.833 56.287 0.078 0.000 1.063 211 K CB 0.712 33.257 32.500 0.073 0.000 0.810 211 K HN 0.459 nan 8.250 nan 0.000 0.506 212 I N 0.701 121.337 120.570 0.110 0.000 2.474 212 I HA 0.451 4.640 4.170 0.033 0.000 0.294 212 I C -1.066 175.084 176.117 0.055 0.000 1.005 212 I CA 0.027 61.390 61.300 0.105 0.000 1.113 212 I CB 2.405 40.532 38.000 0.211 0.000 1.289 212 I HN 0.232 nan 8.210 nan 0.000 0.436 213 T N 4.906 119.447 114.554 -0.022 0.000 2.754 213 T HA 0.563 4.933 4.350 0.033 0.000 0.296 213 T C -1.704 172.928 174.700 -0.113 0.000 1.205 213 T CA -0.403 61.641 62.100 -0.094 0.000 1.009 213 T CB 0.895 69.641 68.868 -0.203 0.000 1.368 213 T HN 0.443 nan 8.240 nan 0.000 0.509 214 Y N -0.281 119.886 120.300 -0.222 0.000 2.468 214 Y HA 0.865 5.435 4.550 0.034 0.000 0.342 214 Y C -1.256 174.416 175.900 -0.379 0.000 1.021 214 Y CA -1.200 56.721 58.100 -0.299 0.000 1.079 214 Y CB 1.329 39.582 38.460 -0.346 0.000 1.226 214 Y HN 0.310 nan 8.280 nan 0.000 0.460 215 V N 4.659 124.401 119.914 -0.287 0.000 2.488 215 V HA 0.270 4.409 4.120 0.033 0.000 0.293 215 V C -0.609 175.349 176.094 -0.227 0.000 1.027 215 V CA -1.029 61.018 62.300 -0.421 0.000 0.862 215 V CB 0.840 32.230 31.823 -0.721 0.000 1.008 215 V HN 0.797 nan 8.190 nan 0.000 0.428 216 F N 2.659 122.611 119.950 0.004 0.000 2.545 216 F HA 0.181 4.729 4.527 0.034 0.000 0.348 216 F C 1.374 176.990 175.800 -0.307 0.000 1.163 216 F CA 0.487 58.507 58.000 0.034 0.000 1.331 216 F CB 0.543 39.738 39.000 0.325 0.000 1.138 216 F HN 0.513 nan 8.300 nan 0.000 0.602 217 N N -0.420 117.853 118.700 -0.712 0.000 2.374 217 N HA 0.519 5.279 4.740 0.033 0.000 0.284 217 N C -0.012 174.907 175.510 -0.986 0.000 1.280 217 N CA -0.404 52.024 53.050 -1.037 0.000 0.963 217 N CB 0.500 38.191 38.487 -1.328 0.000 1.141 217 N HN 0.653 nan 8.380 nan 0.000 0.565 218 G N -0.644 107.050 108.800 -1.844 0.000 3.013 218 G HA2 0.680 4.660 3.960 0.033 0.000 0.278 218 G HA3 0.680 4.660 3.960 0.033 0.000 0.278 218 G C -1.505 172.898 174.900 -0.828 0.000 1.353 218 G CA -0.475 43.773 45.100 -1.419 0.000 1.043 218 G HN 0.516 nan 8.290 nan 0.000 0.523 219 I N -0.927 119.438 120.570 -0.340 0.000 2.769 219 I HA 0.447 4.637 4.170 0.033 0.000 0.298 219 I C -1.500 174.796 176.117 0.299 0.000 1.128 219 I CA -0.934 60.419 61.300 0.089 0.000 1.031 219 I CB 2.597 40.635 38.000 0.064 0.000 1.235 219 I HN 0.383 nan 8.210 nan 0.000 0.423 220 D N 5.919 126.626 120.400 0.512 0.000 2.435 220 D HA 0.184 4.844 4.640 0.033 0.000 0.230 220 D C 0.460 177.072 176.300 0.520 0.000 1.215 220 D CA -0.113 54.193 54.000 0.510 0.000 0.947 220 D CB 0.377 41.458 40.800 0.468 0.000 1.048 220 D HN 0.599 nan 8.370 nan 0.000 0.512 221 c N 1.863 120.689 118.600 0.378 0.000 2.539 221 c HA -0.031 4.559 4.570 0.033 0.000 0.271 221 c C 2.497 176.767 174.090 0.300 0.000 1.412 221 c CA 0.636 57.171 56.329 0.345 0.000 1.729 221 c CB -1.462 41.188 42.510 0.234 0.000 1.739 221 c HN 0.711 nan 8.230 nan 0.000 0.570 222 S N -0.030 115.843 115.700 0.289 0.000 2.461 222 S HA -0.091 4.399 4.470 0.033 0.000 0.228 222 S C 1.488 176.273 174.600 0.309 0.000 1.005 222 S CA 0.717 59.068 58.200 0.253 0.000 0.942 222 S CB -0.557 62.770 63.200 0.211 0.000 0.776 222 S HN 0.618 nan 8.310 nan 0.000 0.514 223 F N 1.041 121.057 119.950 0.109 0.000 2.220 223 F HA 0.363 4.910 4.527 0.033 0.000 0.290 223 F C 0.171 175.815 175.800 -0.260 0.000 1.080 223 F CA -0.281 57.613 58.000 -0.177 0.000 1.318 223 F CB 0.036 38.803 39.000 -0.387 0.000 1.063 223 F HN 0.135 nan 8.300 nan 0.000 0.498 224 W N 3.751 125.240 121.300 0.315 0.000 2.072 224 W HA 0.249 4.928 4.660 0.032 0.000 0.413 224 W C -0.547 176.055 176.519 0.138 0.000 0.865 224 W CA -0.449 57.019 57.345 0.205 0.000 1.579 224 W CB -0.548 29.068 29.460 0.260 0.000 1.720 224 W HN 0.109 nan 8.180 nan 0.000 0.301 225 N N -1.581 117.278 118.700 0.266 0.000 3.039 225 N HA 0.241 5.001 4.740 0.033 0.000 0.257 225 N C 0.014 175.637 175.510 0.189 0.000 1.497 225 N CA -0.917 52.263 53.050 0.217 0.000 0.861 225 N CB 1.151 39.737 38.487 0.165 0.000 1.479 225 N HN 0.110 nan 8.380 nan 0.000 0.547 226 E N -0.820 119.443 120.200 0.104 0.000 2.478 226 E HA -0.034 4.336 4.350 0.033 0.000 0.194 226 E C 0.754 177.359 176.600 0.008 0.000 1.045 226 E CA 0.561 56.999 56.400 0.064 0.000 0.868 226 E CB 0.045 29.764 29.700 0.031 0.000 0.885 226 E HN 0.645 nan 8.360 nan 0.000 0.505 227 S N -0.235 115.423 115.700 -0.070 0.000 2.465 227 S HA -0.184 4.306 4.470 0.033 0.000 0.241 227 S C 1.359 175.780 174.600 -0.300 0.000 1.000 227 S CA 0.771 58.843 58.200 -0.213 0.000 0.964 227 S CB -0.401 62.607 63.200 -0.320 0.000 0.763 227 S HN 0.348 nan 8.310 nan 0.000 0.512 228 Y N 1.334 121.574 120.300 -0.100 0.000 2.511 228 Y HA 0.465 5.034 4.550 0.032 0.000 0.279 228 Y C 0.836 176.681 175.900 -0.091 0.000 1.157 228 Y CA -0.283 57.745 58.100 -0.121 0.000 1.300 228 Y CB -0.053 38.282 38.460 -0.208 0.000 1.052 228 Y HN 0.217 nan 8.280 nan 0.000 0.529 229 L N -0.294 120.957 121.223 0.046 0.000 2.330 229 L HA 0.558 4.917 4.340 0.033 0.000 0.271 229 L C 0.159 177.025 176.870 -0.007 0.000 1.013 229 L CA -0.931 53.920 54.840 0.019 0.000 0.816 229 L CB 1.917 43.984 42.059 0.014 0.000 1.287 229 L HN -0.101 nan 8.230 nan 0.000 0.435 230 T N -1.745 112.802 114.554 -0.011 0.000 2.940 230 T HA 0.831 5.200 4.350 0.033 0.000 0.288 230 T C 0.233 174.921 174.700 -0.021 0.000 1.045 230 T CA -0.174 61.915 62.100 -0.018 0.000 1.018 230 T CB 1.767 70.625 68.868 -0.017 0.000 1.151 230 T HN 1.113 nan 8.240 nan 0.000 0.529 231 G N 1.197 109.983 108.800 -0.023 0.000 2.752 231 G HA2 0.035 4.014 3.960 0.033 0.000 0.234 231 G HA3 0.035 4.014 3.960 0.033 0.000 0.234 231 G C -0.001 174.882 174.900 -0.027 0.000 1.367 231 G CA -0.217 44.869 45.100 -0.025 0.000 0.879 231 G HN 1.896 nan 8.290 nan 0.000 0.563 232 S N -1.190 114.493 115.700 -0.029 0.000 2.707 232 S HA 0.603 5.093 4.470 0.033 0.000 0.276 232 S C 1.441 176.018 174.600 -0.038 0.000 1.179 232 S CA 0.466 58.646 58.200 -0.032 0.000 0.992 232 S CB 1.930 65.111 63.200 -0.031 0.000 1.030 232 S HN 1.036 nan 8.310 nan 0.000 0.554 233 R N 0.093 120.567 120.500 -0.043 0.000 2.092 233 R HA -0.107 4.253 4.340 0.033 0.000 0.231 233 R C 0.986 177.249 176.300 -0.061 0.000 1.119 233 R CA 1.812 57.880 56.100 -0.055 0.000 0.970 233 R CB -0.593 29.668 30.300 -0.065 0.000 0.864 233 R HN 0.731 nan 8.270 nan 0.000 0.440 234 D N 0.528 120.894 120.400 -0.056 0.000 2.104 234 D HA -0.172 4.487 4.640 0.033 0.000 0.194 234 D C 1.724 177.994 176.300 -0.050 0.000 0.994 234 D CA 1.466 55.432 54.000 -0.056 0.000 0.830 234 D CB -0.197 40.575 40.800 -0.047 0.000 0.959 234 D HN 0.413 nan 8.370 nan 0.000 0.452 235 E N 0.486 120.660 120.200 -0.043 0.000 2.058 235 E HA -0.146 4.223 4.350 0.033 0.000 0.194 235 E C 2.285 178.856 176.600 -0.047 0.000 0.997 235 E CA 0.741 57.116 56.400 -0.040 0.000 0.801 235 E CB -0.035 29.645 29.700 -0.034 0.000 0.746 235 E HN 0.217 nan 8.360 nan 0.000 0.450 236 R N 0.941 121.412 120.500 -0.050 0.000 2.083 236 R HA -0.133 4.227 4.340 0.033 0.000 0.237 236 R C 2.468 178.726 176.300 -0.070 0.000 1.137 236 R CA 1.219 57.285 56.100 -0.057 0.000 0.951 236 R CB -0.235 30.033 30.300 -0.054 0.000 0.851 236 R HN 0.042 nan 8.270 nan 0.000 0.434 237 K N 1.267 121.625 120.400 -0.070 0.000 2.026 237 K HA -0.190 4.149 4.320 0.033 0.000 0.208 237 K C 2.062 178.623 176.600 -0.065 0.000 1.048 237 K CA 1.396 57.640 56.287 -0.073 0.000 0.929 237 K CB -0.041 32.411 32.500 -0.080 0.000 0.713 237 K HN -0.002 nan 8.250 nan 0.000 0.439 238 K N 0.224 120.590 120.400 -0.057 0.000 2.113 238 K HA -0.160 4.179 4.320 0.033 0.000 0.208 238 K C 2.217 178.784 176.600 -0.054 0.000 1.047 238 K CA 1.784 58.042 56.287 -0.047 0.000 0.928 238 K CB -0.157 32.319 32.500 -0.040 0.000 0.716 238 K HN 0.057 nan 8.250 nan 0.000 0.446 239 S N 0.209 115.869 115.700 -0.066 0.000 2.362 239 S HA -0.085 4.404 4.470 0.033 0.000 0.221 239 S C 1.867 176.389 174.600 -0.129 0.000 1.032 239 S CA 0.744 58.897 58.200 -0.078 0.000 0.973 239 S CB -0.258 62.902 63.200 -0.067 0.000 0.849 239 S HN 0.324 nan 8.310 nan 0.000 0.465 240 L N 2.117 123.246 121.223 -0.158 0.000 1.970 240 L HA -0.021 4.338 4.340 0.033 0.000 0.212 240 L C 2.243 178.905 176.870 -0.345 0.000 1.071 240 L CA 1.837 56.500 54.840 -0.295 0.000 0.751 240 L CB -0.789 41.141 42.059 -0.215 0.000 0.889 240 L HN 0.398 nan 8.230 nan 0.000 0.432 241 L N -0.882 120.273 121.223 -0.114 0.000 2.013 241 L HA -0.302 4.058 4.340 0.033 0.000 0.212 241 L C 2.791 179.673 176.870 0.020 0.000 1.073 241 L CA 1.877 56.732 54.840 0.026 0.000 0.753 241 L CB -1.006 41.069 42.059 0.026 0.000 0.890 241 L HN 0.560 nan 8.230 nan 0.000 0.432 242 S N 0.451 116.131 115.700 -0.035 0.000 2.359 242 S HA -0.297 4.192 4.470 0.033 0.000 0.224 242 S C 2.026 176.608 174.600 -0.029 0.000 1.035 242 S CA 1.823 60.013 58.200 -0.016 0.000 1.018 242 S CB -0.320 62.862 63.200 -0.030 0.000 0.876 242 S HN 0.420 nan 8.310 nan 0.000 0.448 243 K N -0.474 119.846 120.400 -0.133 0.000 2.589 243 K HA -0.036 4.303 4.320 0.033 0.000 0.195 243 K C 0.714 177.277 176.600 -0.061 0.000 1.040 243 K CA 1.243 57.431 56.287 -0.165 0.000 0.950 243 K CB -0.381 31.932 32.500 -0.312 0.000 0.781 243 K HN 0.642 nan 8.250 nan 0.000 0.486 244 F N -1.042 118.935 119.950 0.045 0.000 2.688 244 F HA 0.243 4.790 4.527 0.032 0.000 0.310 244 F C 1.207 177.034 175.800 0.045 0.000 1.098 244 F CA -0.243 57.788 58.000 0.052 0.000 1.228 244 F CB 1.566 40.603 39.000 0.062 0.000 1.042 244 F HN 0.267 nan 8.300 nan 0.000 0.557 245 G N 1.258 110.175 108.800 0.195 0.000 2.175 245 G HA2 -0.288 3.691 3.960 0.033 0.000 0.244 245 G HA3 -0.288 3.691 3.960 0.033 0.000 0.244 245 G C 0.017 174.979 174.900 0.104 0.000 0.982 245 G CA -0.082 45.094 45.100 0.127 0.000 0.641 245 G HN 0.245 nan 8.290 nan 0.000 0.527 246 M N 1.524 121.195 119.600 0.118 0.000 2.508 246 M HA 0.546 5.046 4.480 0.033 0.000 0.327 246 M C 0.003 176.333 176.300 0.050 0.000 1.160 246 M CA -0.949 54.401 55.300 0.083 0.000 0.980 246 M CB 1.516 34.174 32.600 0.096 0.000 1.693 246 M HN 0.266 nan 8.290 nan 0.000 0.452 247 D N 0.480 120.898 120.400 0.029 0.000 2.433 247 D HA 0.233 4.892 4.640 0.033 0.000 0.255 247 D C -0.447 175.853 176.300 0.001 0.000 1.226 247 D CA -0.453 53.554 54.000 0.011 0.000 1.015 247 D CB 0.430 41.234 40.800 0.008 0.000 1.091 247 D HN 0.542 nan 8.370 nan 0.000 0.527 248 E N -1.640 118.554 120.200 -0.011 0.000 2.425 248 E HA 0.471 4.841 4.350 0.033 0.000 0.258 248 E C 0.133 176.715 176.600 -0.030 0.000 1.151 248 E CA 0.449 56.835 56.400 -0.024 0.000 0.958 248 E CB 0.496 30.179 29.700 -0.028 0.000 0.968 248 E HN 0.659 nan 8.360 nan 0.000 0.451 249 G N -0.477 108.295 108.800 -0.046 0.000 2.340 249 G HA2 0.208 4.188 3.960 0.033 0.000 0.298 249 G HA3 0.208 4.188 3.960 0.033 0.000 0.298 249 G C -1.300 173.552 174.900 -0.081 0.000 1.498 249 G CA -0.584 44.483 45.100 -0.055 0.000 0.847 249 G HN 0.541 nan 8.290 nan 0.000 0.594 250 V N 0.264 120.131 119.914 -0.078 0.000 2.572 250 V HA 0.692 4.831 4.120 0.033 0.000 0.291 250 V C 0.068 176.013 176.094 -0.248 0.000 1.039 250 V CA 0.675 62.890 62.300 -0.141 0.000 1.055 250 V CB 0.741 32.523 31.823 -0.067 0.000 0.969 250 V HN 0.902 nan 8.190 nan 0.000 0.482 251 T N 8.317 122.652 114.554 -0.365 0.000 2.779 251 T HA 0.654 5.024 4.350 0.033 0.000 0.280 251 T C -0.848 173.600 174.700 -0.420 0.000 0.987 251 T CA 0.115 62.042 62.100 -0.288 0.000 0.966 251 T CB 0.814 69.597 68.868 -0.142 0.000 0.933 251 T HN 0.545 nan 8.240 nan 0.000 0.442 252 F N 2.472 122.366 119.950 -0.093 0.000 2.495 252 F HA 0.659 5.205 4.527 0.032 0.000 0.327 252 F C 0.212 176.086 175.800 0.123 0.000 1.103 252 F CA -1.100 56.927 58.000 0.046 0.000 0.949 252 F CB 1.790 40.779 39.000 -0.019 0.000 1.142 252 F HN 0.217 nan 8.300 nan 0.000 0.457 253 M N 4.524 124.326 119.600 0.336 0.000 2.395 253 M HA 0.493 4.992 4.480 0.033 0.000 0.307 253 M C -2.050 174.452 176.300 0.338 0.000 1.091 253 M CA -0.743 54.733 55.300 0.294 0.000 0.919 253 M CB 2.228 34.945 32.600 0.195 0.000 1.662 253 M HN 0.679 nan 8.290 nan 0.000 0.440 254 F N 6.022 126.077 119.950 0.174 0.000 2.507 254 F HA 0.715 5.262 4.527 0.033 0.000 0.325 254 F C -1.791 174.094 175.800 0.142 0.000 1.116 254 F CA -0.827 57.255 58.000 0.136 0.000 0.930 254 F CB 1.249 40.301 39.000 0.086 0.000 1.146 254 F HN 0.521 nan 8.300 nan 0.000 0.447 255 I N 5.943 126.101 120.570 -0.686 0.000 2.476 255 I HA 0.841 5.031 4.170 0.033 0.000 0.281 255 I C -0.819 174.853 176.117 -0.743 0.000 1.040 255 I CA 0.067 61.090 61.300 -0.463 0.000 1.094 255 I CB 1.183 39.088 38.000 -0.158 0.000 1.219 255 I HN 0.765 nan 8.210 nan 0.000 0.450 256 G N 5.684 114.180 108.800 -0.508 0.000 2.519 256 G HA2 0.338 4.317 3.960 0.033 0.000 0.292 256 G HA3 0.338 4.317 3.960 0.033 0.000 0.292 256 G C -1.550 173.526 174.900 0.293 0.000 1.507 256 G CA -1.184 43.791 45.100 -0.208 0.000 0.806 256 G HN 0.776 nan 8.290 nan 0.000 0.523 257 R N -0.583 120.061 120.500 0.240 0.000 2.784 257 R HA 0.380 4.740 4.340 0.033 0.000 0.266 257 R C -0.915 175.737 176.300 0.586 0.000 1.044 257 R CA -0.027 56.246 56.100 0.289 0.000 1.151 257 R CB 0.177 30.583 30.300 0.176 0.000 1.037 257 R HN 0.163 nan 8.270 nan 0.000 0.478 258 F N 3.709 123.745 119.950 0.143 0.000 2.334 258 F HA 0.286 4.832 4.527 0.032 0.000 0.367 258 F C -0.526 175.329 175.800 0.092 0.000 1.115 258 F CA -0.953 57.116 58.000 0.116 0.000 1.116 258 F CB 0.704 39.754 39.000 0.084 0.000 1.230 258 F HN 0.678 nan 8.300 nan 0.000 0.484 259 D N 1.042 121.572 120.400 0.218 0.000 2.665 259 D HA 0.399 5.059 4.640 0.033 0.000 0.287 259 D C -1.005 175.352 176.300 0.095 0.000 1.266 259 D CA -0.969 53.120 54.000 0.148 0.000 0.830 259 D CB 1.009 41.896 40.800 0.145 0.000 1.356 259 D HN -0.085 nan 8.370 nan 0.000 0.437 260 R N -0.483 120.055 120.500 0.064 0.000 2.297 260 R HA 0.635 4.994 4.340 0.033 0.000 0.308 260 R C 1.001 177.261 176.300 -0.066 0.000 1.029 260 R CA 0.044 56.151 56.100 0.011 0.000 0.929 260 R CB 0.136 30.438 30.300 0.003 0.000 1.046 260 R HN 0.926 nan 8.270 nan 0.000 0.461 261 G N 1.858 110.507 108.800 -0.252 0.000 2.225 261 G HA2 -0.329 3.651 3.960 0.033 0.000 0.267 261 G HA3 -0.329 3.651 3.960 0.033 0.000 0.267 261 G C 0.409 175.134 174.900 -0.292 0.000 1.024 261 G CA 1.031 45.694 45.100 -0.727 0.000 0.784 261 G HN 0.588 nan 8.290 nan 0.000 0.507 262 Q N -1.860 117.973 119.800 0.055 0.000 1.898 262 Q HA 0.311 4.670 4.340 0.033 0.000 0.153 262 Q C 2.147 178.186 176.000 0.065 0.000 0.491 262 Q CA -0.141 55.689 55.803 0.045 0.000 0.755 262 Q CB 0.063 28.834 28.738 0.055 0.000 0.957 262 Q HN 0.084 nan 8.270 nan 0.000 0.334 263 K N 0.123 120.587 120.400 0.107 0.000 2.296 263 K HA 0.138 4.477 4.320 0.033 0.000 0.200 263 K C 0.532 177.255 176.600 0.205 0.000 1.048 263 K CA 1.051 57.423 56.287 0.141 0.000 0.966 263 K CB 0.310 32.948 32.500 0.230 0.000 0.754 263 K HN 0.602 nan 8.250 nan 0.000 0.466 264 G N 1.538 110.455 108.800 0.196 0.000 2.182 264 G HA2 -0.237 3.742 3.960 0.033 0.000 0.248 264 G HA3 -0.237 3.742 3.960 0.033 0.000 0.248 264 G C 0.774 175.562 174.900 -0.186 0.000 1.042 264 G CA 0.430 45.581 45.100 0.085 0.000 0.775 264 G HN 0.180 nan 8.290 nan 0.000 0.501 265 V N 0.976 120.673 119.914 -0.362 0.000 2.392 265 V HA -0.188 3.952 4.120 0.033 0.000 0.249 265 V C 2.857 178.542 176.094 -0.682 0.000 1.059 265 V CA 3.150 64.917 62.300 -0.888 0.000 1.051 265 V CB -0.209 30.918 31.823 -1.161 0.000 0.658 265 V HN 0.745 nan 8.190 nan 0.000 0.455 266 D N -0.357 119.802 120.400 -0.402 0.000 2.158 266 D HA -0.180 4.480 4.640 0.033 0.000 0.197 266 D C 2.041 178.191 176.300 -0.250 0.000 0.995 266 D CA 1.848 55.675 54.000 -0.288 0.000 0.846 266 D CB -0.863 39.968 40.800 0.052 0.000 0.941 266 D HN 0.427 nan 8.370 nan 0.000 0.456 267 V N 0.850 120.657 119.914 -0.179 0.000 2.358 267 V HA -0.207 3.933 4.120 0.033 0.000 0.246 267 V C 2.663 178.603 176.094 -0.257 0.000 1.047 267 V CA 1.435 63.640 62.300 -0.158 0.000 1.035 267 V CB -0.673 31.049 31.823 -0.169 0.000 0.658 267 V HN 0.153 nan 8.190 nan 0.000 0.452 268 L N -0.433 120.565 121.223 -0.375 0.000 2.093 268 L HA -0.073 4.287 4.340 0.033 0.000 0.208 268 L C 2.164 178.727 176.870 -0.512 0.000 1.085 268 L CA 1.750 56.339 54.840 -0.419 0.000 0.755 268 L CB -0.428 41.331 42.059 -0.500 0.000 0.904 268 L HN 0.185 nan 8.230 nan 0.000 0.435 269 L N -0.485 120.314 121.223 -0.708 0.000 2.083 269 L HA -0.197 4.162 4.340 0.033 0.000 0.209 269 L C 2.575 179.116 176.870 -0.549 0.000 1.083 269 L CA 1.401 55.701 54.840 -0.901 0.000 0.752 269 L CB -0.549 40.441 42.059 -1.781 0.000 0.899 269 L HN 0.280 nan 8.230 nan 0.000 0.433 270 K N 0.668 120.874 120.400 -0.323 0.000 2.062 270 K HA -0.058 4.282 4.320 0.033 0.000 0.205 270 K C 2.064 178.604 176.600 -0.100 0.000 1.051 270 K CA 1.348 57.635 56.287 0.001 0.000 0.941 270 K CB -0.273 32.289 32.500 0.103 0.000 0.719 270 K HN 0.167 nan 8.250 nan 0.000 0.440 271 A N 0.560 123.274 122.820 -0.177 0.000 1.978 271 A HA -0.130 4.210 4.320 0.033 0.000 0.220 271 A C 2.206 179.662 177.584 -0.213 0.000 1.170 271 A CA 1.667 53.598 52.037 -0.177 0.000 0.636 271 A CB -0.650 18.232 19.000 -0.196 0.000 0.810 271 A HN 0.371 nan 8.150 nan 0.000 0.448 272 I N -0.995 119.395 120.570 -0.300 0.000 2.233 272 I HA -0.207 3.983 4.170 0.033 0.000 0.243 272 I C 2.502 178.469 176.117 -0.250 0.000 1.093 272 I CA 1.373 62.462 61.300 -0.351 0.000 1.380 272 I CB -0.287 37.409 38.000 -0.506 0.000 1.067 272 I HN 0.391 nan 8.210 nan 0.000 0.413 273 E N 0.871 120.977 120.200 -0.156 0.000 2.058 273 E HA -0.247 4.123 4.350 0.033 0.000 0.194 273 E C 2.250 178.752 176.600 -0.164 0.000 0.997 273 E CA 1.476 57.815 56.400 -0.102 0.000 0.801 273 E CB -0.104 29.615 29.700 0.031 0.000 0.746 273 E HN 0.439 nan 8.360 nan 0.000 0.450 274 I N 0.758 121.252 120.570 -0.127 0.000 2.248 274 I HA -0.301 3.889 4.170 0.033 0.000 0.248 274 I C 2.116 178.142 176.117 -0.152 0.000 1.107 274 I CA 1.057 62.288 61.300 -0.114 0.000 1.373 274 I CB -0.138 37.811 38.000 -0.086 0.000 1.055 274 I HN 0.172 nan 8.210 nan 0.000 0.418 275 L N -0.024 121.084 121.223 -0.191 0.000 2.341 275 L HA -0.046 4.314 4.340 0.033 0.000 0.214 275 L C 2.322 178.902 176.870 -0.484 0.000 1.115 275 L CA 0.696 55.436 54.840 -0.165 0.000 0.820 275 L CB -0.369 41.714 42.059 0.040 0.000 0.944 275 L HN 0.286 nan 8.230 nan 0.000 0.452 276 S N -1.099 114.070 115.700 -0.884 0.000 2.805 276 S HA -0.055 4.435 4.470 0.033 0.000 0.230 276 S C 1.340 175.533 174.600 -0.679 0.000 0.968 276 S CA 0.682 57.973 58.200 -1.515 0.000 0.976 276 S CB -0.375 62.162 63.200 -1.105 0.000 0.787 276 S HN 0.495 nan 8.310 nan 0.000 0.533 277 S N -1.305 114.173 115.700 -0.370 0.000 2.679 277 S HA 0.323 4.812 4.470 0.033 0.000 0.258 277 S C 0.271 174.820 174.600 -0.084 0.000 1.068 277 S CA -0.729 57.367 58.200 -0.174 0.000 1.115 277 S CB 0.172 63.299 63.200 -0.123 0.000 1.078 277 S HN 0.256 nan 8.310 nan 0.000 0.603 278 K N 2.585 122.948 120.400 -0.062 0.000 2.138 278 K HA 0.295 4.634 4.320 0.033 0.000 0.251 278 K C 0.861 177.498 176.600 0.061 0.000 1.015 278 K CA -0.462 55.830 56.287 0.009 0.000 0.917 278 K CB 0.524 33.041 32.500 0.028 0.000 1.021 278 K HN 0.105 nan 8.250 nan 0.000 0.485 279 K N 1.453 121.885 120.400 0.053 0.000 2.211 279 K HA -0.140 4.199 4.320 0.033 0.000 0.203 279 K C 1.097 177.748 176.600 0.085 0.000 1.050 279 K CA 1.277 57.601 56.287 0.063 0.000 0.945 279 K CB -0.064 32.459 32.500 0.039 0.000 0.732 279 K HN 0.597 nan 8.250 nan 0.000 0.451 280 E N 0.608 120.862 120.200 0.089 0.000 2.435 280 E HA -0.078 4.292 4.350 0.033 0.000 0.195 280 E C 1.603 178.271 176.600 0.112 0.000 1.029 280 E CA -0.025 56.423 56.400 0.080 0.000 0.865 280 E CB -0.663 29.073 29.700 0.059 0.000 0.833 280 E HN 0.263 nan 8.360 nan 0.000 0.510 281 F N 2.419 122.372 119.950 0.004 0.000 2.481 281 F HA -0.142 4.404 4.527 0.032 0.000 0.297 281 F C 1.803 177.618 175.800 0.024 0.000 1.095 281 F CA 1.206 59.216 58.000 0.017 0.000 1.465 281 F CB 0.224 39.209 39.000 -0.025 0.000 1.098 281 F HN -0.094 nan 8.300 nan 0.000 0.585 282 Q N 0.219 120.012 119.800 -0.011 0.000 2.396 282 Q HA -0.006 4.354 4.340 0.033 0.000 0.209 282 Q C 0.646 176.591 176.000 -0.093 0.000 0.906 282 Q CA 0.671 56.430 55.803 -0.074 0.000 0.927 282 Q CB 0.068 28.819 28.738 0.022 0.000 1.069 282 Q HN 0.645 nan 8.270 nan 0.000 0.523 283 E N 0.230 120.394 120.200 -0.060 0.000 2.405 283 E HA 0.307 4.677 4.350 0.033 0.000 0.214 283 E C -0.248 176.317 176.600 -0.057 0.000 1.101 283 E CA -0.032 56.341 56.400 -0.045 0.000 1.254 283 E CB 0.109 29.805 29.700 -0.007 0.000 1.240 283 E HN 0.060 nan 8.360 nan 0.000 0.439 284 M N 1.507 121.016 119.600 -0.152 0.000 2.386 284 M HA 0.431 4.931 4.480 0.033 0.000 0.293 284 M C -1.010 175.089 176.300 -0.336 0.000 1.120 284 M CA -0.636 54.547 55.300 -0.195 0.000 0.909 284 M CB 2.483 34.937 32.600 -0.242 0.000 1.661 284 M HN -0.019 nan 8.290 nan 0.000 0.452 285 R N 2.400 122.702 120.500 -0.329 0.000 2.621 285 R HA 0.675 5.035 4.340 0.033 0.000 0.292 285 R C -1.774 174.312 176.300 -0.356 0.000 0.969 285 R CA -0.516 55.435 56.100 -0.248 0.000 0.887 285 R CB 1.806 32.063 30.300 -0.073 0.000 1.180 285 R HN 0.537 nan 8.270 nan 0.000 0.450 286 F N 2.224 122.236 119.950 0.104 0.000 2.507 286 F HA 0.534 5.081 4.527 0.032 0.000 0.325 286 F C 0.369 176.225 175.800 0.094 0.000 1.116 286 F CA -0.796 57.281 58.000 0.129 0.000 0.930 286 F CB 1.755 40.799 39.000 0.073 0.000 1.146 286 F HN 0.211 nan 8.300 nan 0.000 0.447 287 I N 5.150 125.887 120.570 0.278 0.000 2.382 287 I HA 0.354 4.543 4.170 0.033 0.000 0.286 287 I C -1.088 175.169 176.117 0.233 0.000 1.002 287 I CA -0.648 60.756 61.300 0.174 0.000 1.135 287 I CB 1.238 39.328 38.000 0.150 0.000 1.288 287 I HN 0.313 nan 8.210 nan 0.000 0.448 288 I N 7.967 128.660 120.570 0.205 0.000 2.355 288 I HA 0.425 4.614 4.170 0.033 0.000 0.288 288 I C -0.139 176.192 176.117 0.357 0.000 0.999 288 I CA -0.664 60.829 61.300 0.321 0.000 1.163 288 I CB 1.116 39.241 38.000 0.208 0.000 1.316 288 I HN 0.339 nan 8.210 nan 0.000 0.454 289 I N 5.657 126.487 120.570 0.435 0.000 2.418 289 I HA 0.855 5.044 4.170 0.033 0.000 0.287 289 I C 0.483 176.755 176.117 0.259 0.000 1.008 289 I CA -0.188 61.263 61.300 0.252 0.000 1.104 289 I CB 1.684 39.763 38.000 0.131 0.000 1.264 289 I HN 0.730 nan 8.210 nan 0.000 0.438 290 G N 5.430 114.216 108.800 -0.023 0.000 2.345 290 G HA2 0.383 4.363 3.960 0.033 0.000 0.285 290 G HA3 0.383 4.363 3.960 0.033 0.000 0.285 290 G C -2.054 172.355 174.900 -0.818 0.000 1.297 290 G CA -0.867 44.078 45.100 -0.259 0.000 0.875 290 G HN 0.645 nan 8.290 nan 0.000 0.506 291 K N -1.520 118.457 120.400 -0.705 0.000 2.607 291 K HA 0.824 5.164 4.320 0.033 0.000 0.287 291 K C 0.179 176.654 176.600 -0.208 0.000 0.996 291 K CA -0.421 55.501 56.287 -0.608 0.000 0.876 291 K CB 1.553 33.878 32.500 -0.291 0.000 1.496 291 K HN 2.282 nan 8.250 nan 0.000 0.415 292 G N 0.598 109.367 108.800 -0.052 0.000 2.033 292 G HA2 -0.062 3.918 3.960 0.033 0.000 0.088 292 G HA3 -0.062 3.918 3.960 0.033 0.000 0.088 292 G C -1.471 173.504 174.900 0.124 0.000 0.790 292 G CA -0.013 45.139 45.100 0.086 0.000 1.131 292 G HN 0.701 nan 8.290 nan 0.000 0.361 293 D N 2.778 123.297 120.400 0.199 0.000 2.371 293 D HA 0.328 4.988 4.640 0.033 0.000 0.256 293 D C -0.945 175.460 176.300 0.175 0.000 1.193 293 D CA -1.375 52.725 54.000 0.167 0.000 0.881 293 D CB 1.972 42.871 40.800 0.165 0.000 1.143 293 D HN -0.052 nan 8.370 nan 0.000 0.473 294 P HA -0.170 nan 4.420 nan 0.000 0.215 294 P C 1.183 178.561 177.300 0.129 0.000 1.157 294 P CA 1.114 64.279 63.100 0.108 0.000 0.874 294 P CB 0.301 32.045 31.700 0.073 0.000 0.790 295 E N -0.376 119.895 120.200 0.118 0.000 2.070 295 E HA -0.188 4.182 4.350 0.033 0.000 0.197 295 E C 1.995 178.716 176.600 0.202 0.000 1.004 295 E CA 1.188 57.661 56.400 0.121 0.000 0.805 295 E CB -0.677 29.078 29.700 0.091 0.000 0.744 295 E HN 0.121 nan 8.360 nan 0.000 0.451 296 L N 0.621 121.980 121.223 0.227 0.000 2.156 296 L HA -0.142 4.217 4.340 0.033 0.000 0.208 296 L C 2.409 179.443 176.870 0.273 0.000 1.095 296 L CA 0.902 55.885 54.840 0.239 0.000 0.770 296 L CB -0.312 41.835 42.059 0.147 0.000 0.914 296 L HN 0.183 nan 8.230 nan 0.000 0.439 297 E N 0.105 120.514 120.200 0.349 0.000 2.031 297 E HA -0.171 4.198 4.350 0.033 0.000 0.193 297 E C 2.226 178.963 176.600 0.229 0.000 0.994 297 E CA 1.331 57.936 56.400 0.341 0.000 0.800 297 E CB -0.383 29.438 29.700 0.202 0.000 0.752 297 E HN 0.544 nan 8.360 nan 0.000 0.447 298 G N 1.188 110.101 108.800 0.188 0.000 2.440 298 G HA2 -0.274 3.706 3.960 0.033 0.000 0.218 298 G HA3 -0.274 3.706 3.960 0.033 0.000 0.218 298 G C 1.220 176.246 174.900 0.210 0.000 1.154 298 G CA 0.696 45.888 45.100 0.153 0.000 0.767 298 G HN 0.301 nan 8.290 nan 0.000 0.552 299 W N 2.122 123.425 121.300 0.005 0.000 2.342 299 W HA 0.002 4.681 4.660 0.033 0.000 0.297 299 W C 2.531 179.027 176.519 -0.039 0.000 1.213 299 W CA 1.613 58.938 57.345 -0.033 0.000 1.251 299 W CB -0.672 28.753 29.460 -0.058 0.000 1.136 299 W HN 0.286 nan 8.180 nan 0.000 0.526 300 A N 0.489 123.365 122.820 0.094 0.000 1.874 300 A HA -0.094 4.246 4.320 0.033 0.000 0.214 300 A C 2.083 179.695 177.584 0.047 0.000 1.189 300 A CA 1.218 53.233 52.037 -0.036 0.000 0.615 300 A CB -0.649 18.363 19.000 0.021 0.000 0.830 300 A HN 0.103 nan 8.150 nan 0.000 0.443 301 R N 0.351 120.907 120.500 0.094 0.000 2.127 301 R HA -0.109 4.251 4.340 0.033 0.000 0.238 301 R C 2.548 178.878 176.300 0.050 0.000 1.134 301 R CA 1.538 57.679 56.100 0.069 0.000 0.975 301 R CB -1.149 29.195 30.300 0.072 0.000 0.865 301 R HN 0.653 nan 8.270 nan 0.000 0.447 302 S N 0.455 116.198 115.700 0.072 0.000 2.357 302 S HA -0.029 4.461 4.470 0.033 0.000 0.221 302 S C 2.142 176.736 174.600 -0.010 0.000 1.031 302 S CA 0.527 58.754 58.200 0.046 0.000 0.982 302 S CB -0.143 63.109 63.200 0.088 0.000 0.853 302 S HN 0.236 nan 8.310 nan 0.000 0.458 303 L N 1.391 122.618 121.223 0.007 0.000 2.043 303 L HA -0.137 4.223 4.340 0.033 0.000 0.212 303 L C 2.896 179.720 176.870 -0.078 0.000 1.075 303 L CA 2.091 56.881 54.840 -0.083 0.000 0.752 303 L CB -0.629 41.412 42.059 -0.030 0.000 0.891 303 L HN 0.527 nan 8.230 nan 0.000 0.432 304 E N 0.185 120.383 120.200 -0.003 0.000 2.097 304 E HA -0.324 4.046 4.350 0.033 0.000 0.196 304 E C 2.066 178.675 176.600 0.015 0.000 1.000 304 E CA 1.847 58.265 56.400 0.030 0.000 0.804 304 E CB 0.052 29.769 29.700 0.029 0.000 0.740 304 E HN 0.512 nan 8.360 nan 0.000 0.454 305 E N 0.367 120.558 120.200 -0.015 0.000 2.046 305 E HA -0.180 4.190 4.350 0.033 0.000 0.190 305 E C 2.096 178.666 176.600 -0.051 0.000 0.982 305 E CA 0.918 57.309 56.400 -0.015 0.000 0.800 305 E CB 0.046 29.739 29.700 -0.012 0.000 0.756 305 E HN 0.001 nan 8.360 nan 0.000 0.449 306 K N -0.392 119.907 120.400 -0.168 0.000 2.152 306 K HA -0.111 4.229 4.320 0.033 0.000 0.206 306 K C -0.078 176.389 176.600 -0.221 0.000 1.048 306 K CA 1.141 57.239 56.287 -0.315 0.000 0.933 306 K CB -0.113 31.989 32.500 -0.665 0.000 0.721 306 K HN 0.403 nan 8.250 nan 0.000 0.447 307 H N -2.501 116.635 119.070 0.110 0.000 2.806 307 H HA 0.268 4.843 4.556 0.033 0.000 0.367 307 H C 0.057 175.455 175.328 0.117 0.000 1.136 307 H CA -0.756 55.383 56.048 0.151 0.000 1.178 307 H CB 1.977 31.891 29.762 0.254 0.000 1.718 307 H HN 0.049 nan 8.280 nan 0.000 0.540 308 G N 0.835 109.779 108.800 0.240 0.000 4.084 308 G HA2 0.024 4.003 3.960 0.033 0.000 0.293 308 G HA3 0.024 4.003 3.960 0.033 0.000 0.293 308 G C 0.176 175.149 174.900 0.122 0.000 1.303 308 G CA -0.075 45.112 45.100 0.146 0.000 1.289 308 G HN 0.855 nan 8.290 nan 0.000 0.609 309 N N -1.017 117.773 118.700 0.151 0.000 1.952 309 N HA 0.077 4.837 4.740 0.033 0.000 0.228 309 N C -0.782 174.831 175.510 0.172 0.000 1.398 309 N CA 0.026 53.130 53.050 0.090 0.000 0.817 309 N CB 1.273 39.748 38.487 -0.021 0.000 1.101 309 N HN -0.011 nan 8.380 nan 0.000 0.498 310 V N 1.831 121.865 119.914 0.200 0.000 2.531 310 V HA 0.396 4.535 4.120 0.033 0.000 0.301 310 V C -0.578 175.573 176.094 0.095 0.000 1.034 310 V CA -0.624 61.797 62.300 0.203 0.000 0.865 310 V CB 1.527 33.476 31.823 0.210 0.000 0.995 310 V HN 0.125 nan 8.190 nan 0.000 0.424 311 K N 3.992 124.417 120.400 0.041 0.000 2.259 311 K HA 0.840 5.180 4.320 0.033 0.000 0.249 311 K C -1.640 174.918 176.600 -0.070 0.000 0.942 311 K CA -0.469 55.758 56.287 -0.101 0.000 0.816 311 K CB 2.194 34.473 32.500 -0.369 0.000 1.155 311 K HN 0.386 nan 8.250 nan 0.000 0.428 312 V N 5.145 125.014 119.914 -0.075 0.000 2.623 312 V HA 0.495 4.634 4.120 0.033 0.000 0.304 312 V C -0.888 175.195 176.094 -0.019 0.000 1.054 312 V CA -0.676 61.630 62.300 0.010 0.000 0.882 312 V CB 1.576 33.437 31.823 0.063 0.000 1.002 312 V HN 0.722 nan 8.190 nan 0.000 0.424 313 I N 3.931 124.510 120.570 0.014 0.000 2.411 313 I HA 0.326 4.516 4.170 0.033 0.000 0.284 313 I C 1.011 177.115 176.117 -0.021 0.000 1.012 313 I CA -0.126 61.174 61.300 -0.000 0.000 1.119 313 I CB 2.234 40.254 38.000 0.032 0.000 1.261 313 I HN 0.766 nan 8.210 nan 0.000 0.448 314 T N 1.593 116.114 114.554 -0.055 0.000 3.040 314 T HA 0.173 4.542 4.350 0.033 0.000 0.250 314 T C 0.608 175.261 174.700 -0.079 0.000 1.058 314 T CA -0.221 61.805 62.100 -0.123 0.000 0.988 314 T CB -0.046 68.746 68.868 -0.127 0.000 0.993 314 T HN 0.637 nan 8.240 nan 0.000 0.519 315 E N 1.079 121.258 120.200 -0.035 0.000 2.376 315 E HA 0.405 4.775 4.350 0.033 0.000 0.254 315 E C -0.522 176.072 176.600 -0.010 0.000 1.213 315 E CA -0.788 55.599 56.400 -0.022 0.000 0.945 315 E CB 0.464 30.156 29.700 -0.013 0.000 1.057 315 E HN 0.253 nan 8.360 nan 0.000 0.479 316 M N 1.448 121.045 119.600 -0.006 0.000 2.146 316 M HA 0.154 4.653 4.480 0.033 0.000 0.357 316 M C -1.102 175.217 176.300 0.031 0.000 1.261 316 M CA -0.633 54.673 55.300 0.010 0.000 1.106 316 M CB 0.625 33.228 32.600 0.004 0.000 1.612 316 M HN 0.328 nan 8.290 nan 0.000 0.470 317 L N 3.160 124.425 121.223 0.069 0.000 2.295 317 L HA 0.432 4.792 4.340 0.033 0.000 0.285 317 L C 0.329 177.275 176.870 0.126 0.000 1.035 317 L CA -0.124 54.797 54.840 0.134 0.000 0.806 317 L CB 1.611 43.809 42.059 0.232 0.000 1.214 317 L HN 0.760 nan 8.230 nan 0.000 0.426 318 S N 3.842 119.621 115.700 0.133 0.000 2.593 318 S HA 0.249 4.739 4.470 0.033 0.000 0.269 318 S C 1.221 175.914 174.600 0.155 0.000 1.334 318 S CA -0.407 57.860 58.200 0.112 0.000 1.015 318 S CB 0.681 63.931 63.200 0.084 0.000 0.912 318 S HN 0.701 nan 8.310 nan 0.000 0.541 319 R N 0.781 121.356 120.500 0.124 0.000 2.189 319 R HA -0.004 4.356 4.340 0.033 0.000 0.218 319 R C 1.087 177.490 176.300 0.171 0.000 1.074 319 R CA 1.132 57.334 56.100 0.169 0.000 0.991 319 R CB -0.567 29.777 30.300 0.073 0.000 0.883 319 R HN 0.628 nan 8.270 nan 0.000 0.457 320 E N 1.035 121.320 120.200 0.142 0.000 2.077 320 E HA -0.154 4.216 4.350 0.033 0.000 0.193 320 E C 1.435 178.077 176.600 0.070 0.000 0.989 320 E CA 1.363 57.786 56.400 0.040 0.000 0.800 320 E CB -0.334 29.384 29.700 0.029 0.000 0.746 320 E HN 0.327 nan 8.360 nan 0.000 0.452 321 F N 0.096 120.039 119.950 -0.011 0.000 2.206 321 F HA -0.088 4.458 4.527 0.032 0.000 0.298 321 F C 1.916 177.703 175.800 -0.021 0.000 1.090 321 F CA 0.624 58.616 58.000 -0.015 0.000 1.323 321 F CB -0.211 38.789 39.000 -0.001 0.000 1.028 321 F HN -0.157 nan 8.300 nan 0.000 0.492 322 V N 1.326 121.214 119.914 -0.043 0.000 2.407 322 V HA -0.286 3.854 4.120 0.033 0.000 0.248 322 V C 2.698 178.647 176.094 -0.241 0.000 1.055 322 V CA 2.155 64.315 62.300 -0.233 0.000 1.049 322 V CB -0.805 30.991 31.823 -0.046 0.000 0.662 322 V HN 0.312 nan 8.190 nan 0.000 0.455 323 R N 0.097 120.641 120.500 0.073 0.000 2.091 323 R HA -0.213 4.147 4.340 0.033 0.000 0.238 323 R C 2.254 178.562 176.300 0.013 0.000 1.136 323 R CA 2.045 58.268 56.100 0.204 0.000 0.959 323 R CB -0.238 29.997 30.300 -0.109 0.000 0.856 323 R HN 0.623 nan 8.270 nan 0.000 0.437 324 E N 0.452 120.569 120.200 -0.138 0.000 2.038 324 E HA -0.214 4.156 4.350 0.033 0.000 0.195 324 E C 2.183 178.640 176.600 -0.238 0.000 1.000 324 E CA 1.712 58.003 56.400 -0.182 0.000 0.803 324 E CB -0.159 29.397 29.700 -0.240 0.000 0.750 324 E HN 0.331 nan 8.360 nan 0.000 0.448 325 L N -0.104 120.860 121.223 -0.432 0.000 1.971 325 L HA -0.263 4.096 4.340 0.033 0.000 0.215 325 L C 2.472 179.266 176.870 -0.126 0.000 1.072 325 L CA 1.675 56.310 54.840 -0.341 0.000 0.758 325 L CB -0.806 40.981 42.059 -0.453 0.000 0.889 325 L HN 0.285 nan 8.230 nan 0.000 0.433 326 Y N -0.183 120.090 120.300 -0.045 0.000 2.256 326 Y HA -0.195 4.375 4.550 0.033 0.000 0.288 326 Y C 2.449 178.328 175.900 -0.035 0.000 1.155 326 Y CA 0.374 58.462 58.100 -0.020 0.000 1.203 326 Y CB -0.478 38.007 38.460 0.042 0.000 0.980 326 Y HN 0.250 nan 8.280 nan 0.000 0.530 327 G N -1.534 107.335 108.800 0.115 0.000 2.920 327 G HA2 -0.050 3.929 3.960 0.033 0.000 0.208 327 G HA3 -0.050 3.929 3.960 0.033 0.000 0.208 327 G C 1.247 176.138 174.900 -0.014 0.000 1.159 327 G CA 0.829 45.959 45.100 0.050 0.000 0.784 327 G HN 0.455 nan 8.290 nan 0.000 0.535 328 S N -1.284 114.395 115.700 -0.036 0.000 2.692 328 S HA 0.174 4.664 4.470 0.033 0.000 0.269 328 S C 0.975 175.523 174.600 -0.088 0.000 1.080 328 S CA 0.541 58.700 58.200 -0.068 0.000 1.058 328 S CB -0.245 62.907 63.200 -0.080 0.000 0.982 328 S HN 0.544 nan 8.310 nan 0.000 0.534 329 V N 1.103 120.972 119.914 -0.074 0.000 3.503 329 V HA 0.419 4.558 4.120 0.033 0.000 0.300 329 V C 0.758 176.723 176.094 -0.215 0.000 1.099 329 V CA 0.232 62.468 62.300 -0.107 0.000 1.117 329 V CB 0.271 32.070 31.823 -0.040 0.000 1.122 329 V HN 0.226 nan 8.190 nan 0.000 0.476 330 D N -0.391 119.801 120.400 -0.347 0.000 2.369 330 D HA 0.216 4.876 4.640 0.033 0.000 0.231 330 D C 0.006 175.726 176.300 -0.967 0.000 0.967 330 D CA 1.363 54.955 54.000 -0.681 0.000 0.905 330 D CB 0.350 40.687 40.800 -0.772 0.000 1.044 330 D HN 0.543 nan 8.370 nan 0.000 0.487 331 F N 0.157 119.914 119.950 -0.323 0.000 2.576 331 F HA 0.397 4.944 4.527 0.032 0.000 0.313 331 F C -0.170 175.613 175.800 -0.027 0.000 1.078 331 F CA -1.066 56.821 58.000 -0.188 0.000 0.921 331 F CB 2.205 41.081 39.000 -0.207 0.000 1.232 331 F HN -0.425 nan 8.300 nan 0.000 0.459 332 V N 3.814 123.854 119.914 0.210 0.000 2.513 332 V HA 0.477 4.616 4.120 0.033 0.000 0.299 332 V C -0.214 176.002 176.094 0.204 0.000 1.035 332 V CA -0.755 61.660 62.300 0.192 0.000 0.889 332 V CB 2.057 33.932 31.823 0.086 0.000 0.988 332 V HN 0.530 nan 8.190 nan 0.000 0.440 333 I N 5.518 126.230 120.570 0.236 0.000 2.378 333 I HA 0.492 4.681 4.170 0.033 0.000 0.291 333 I C -0.645 175.585 176.117 0.188 0.000 0.992 333 I CA -0.332 61.095 61.300 0.212 0.000 1.154 333 I CB 1.685 39.839 38.000 0.256 0.000 1.315 333 I HN 0.463 nan 8.210 nan 0.000 0.448 334 I N 8.325 128.952 120.570 0.095 0.000 2.750 334 I HA 0.232 4.422 4.170 0.033 0.000 0.279 334 I C -2.247 173.881 176.117 0.019 0.000 1.206 334 I CA -1.252 60.077 61.300 0.048 0.000 1.101 334 I CB 1.165 39.140 38.000 -0.041 0.000 1.431 334 I HN 0.315 nan 8.210 nan 0.000 0.551 335 P HA 0.215 nan 4.420 nan 0.000 0.208 335 P C -0.119 177.105 177.300 -0.126 0.000 1.837 335 P CA -0.075 62.986 63.100 -0.066 0.000 0.953 335 P CB 0.216 31.863 31.700 -0.088 0.000 1.870 336 S N 0.228 115.863 115.700 -0.107 0.000 2.603 336 S HA 0.194 4.683 4.470 0.033 0.000 0.268 336 S C 0.717 175.197 174.600 -0.200 0.000 1.317 336 S CA -0.112 58.008 58.200 -0.133 0.000 1.012 336 S CB 0.378 63.486 63.200 -0.152 0.000 0.926 336 S HN 0.262 nan 8.310 nan 0.000 0.539 337 Y N 0.446 120.664 120.300 -0.137 0.000 2.517 337 Y HA 0.259 4.828 4.550 0.032 0.000 0.281 337 Y C 0.310 176.313 175.900 0.171 0.000 1.125 337 Y CA 0.100 58.214 58.100 0.022 0.000 1.283 337 Y CB 0.178 38.703 38.460 0.109 0.000 1.042 337 Y HN 0.655 nan 8.280 nan 0.000 0.547 338 F N -1.993 118.089 119.950 0.220 0.000 2.744 338 F HA 0.622 5.168 4.527 0.033 0.000 0.311 338 F C -1.613 174.272 175.800 0.142 0.000 1.144 338 F CA -1.835 56.285 58.000 0.201 0.000 0.938 338 F CB 1.511 40.661 39.000 0.249 0.000 1.292 338 F HN -0.318 nan 8.300 nan 0.000 0.444 339 E N 2.538 122.939 120.200 0.336 0.000 2.404 339 E HA 0.465 4.835 4.350 0.033 0.000 0.298 339 E C -2.684 173.943 176.600 0.045 0.000 0.908 339 E CA -1.678 54.788 56.400 0.110 0.000 0.808 339 E CB 2.100 31.799 29.700 -0.002 0.000 1.380 339 E HN 0.260 nan 8.360 nan 0.000 0.392 340 P HA 0.008 nan 4.420 nan 0.000 0.217 340 P C 0.316 177.629 177.300 0.021 0.000 1.150 340 P CA 0.983 63.760 63.100 -0.539 0.000 0.832 340 P CB 0.233 31.628 31.700 -0.507 0.000 0.787 341 F N -2.209 117.703 119.950 -0.064 0.000 2.282 341 F HA 0.484 5.032 4.527 0.035 0.000 0.255 341 F C 0.497 176.255 175.800 -0.070 0.000 0.959 341 F CA 0.684 58.681 58.000 -0.006 0.000 1.170 341 F CB 0.568 39.584 39.000 0.028 0.000 1.376 341 F HN 0.001 nan 8.300 nan 0.000 0.709 342 G N 1.679 110.278 108.800 -0.335 0.000 2.245 342 G HA2 -0.161 3.818 3.960 0.033 0.000 0.116 342 G HA3 -0.161 3.818 3.960 0.033 0.000 0.116 342 G C 0.269 174.851 174.900 -0.531 0.000 1.054 342 G CA 0.131 44.948 45.100 -0.471 0.000 0.728 342 G HN 0.469 nan 8.290 nan 0.000 0.483 343 L N 0.521 121.580 121.223 -0.272 0.000 2.012 343 L HA 0.021 4.381 4.340 0.033 0.000 0.210 343 L C 2.766 179.444 176.870 -0.321 0.000 1.073 343 L CA 2.815 57.536 54.840 -0.198 0.000 0.748 343 L CB -0.601 41.482 42.059 0.039 0.000 0.891 343 L HN 0.305 nan 8.230 nan 0.000 0.431 344 V N 0.109 119.860 119.914 -0.272 0.000 2.380 344 V HA -0.354 3.786 4.120 0.033 0.000 0.251 344 V C 2.795 178.632 176.094 -0.427 0.000 1.063 344 V CA 1.716 63.822 62.300 -0.322 0.000 1.055 344 V CB -1.381 30.322 31.823 -0.201 0.000 0.657 344 V HN 0.645 nan 8.190 nan 0.000 0.455 345 A N -0.575 122.015 122.820 -0.384 0.000 1.933 345 A HA -0.151 4.188 4.320 0.033 0.000 0.218 345 A C 2.213 179.536 177.584 -0.436 0.000 1.175 345 A CA 1.768 53.579 52.037 -0.378 0.000 0.628 345 A CB -0.451 18.342 19.000 -0.345 0.000 0.814 345 A HN 0.510 nan 8.150 nan 0.000 0.444 346 L N -0.776 120.155 121.223 -0.486 0.000 2.056 346 L HA -0.184 4.175 4.340 0.033 0.000 0.207 346 L C 2.628 179.234 176.870 -0.440 0.000 1.078 346 L CA 1.566 56.139 54.840 -0.445 0.000 0.749 346 L CB -0.565 41.227 42.059 -0.446 0.000 0.901 346 L HN 0.468 nan 8.230 nan 0.000 0.433 347 E N 0.179 120.003 120.200 -0.627 0.000 2.058 347 E HA -0.259 4.110 4.350 0.033 0.000 0.194 347 E C 2.286 178.438 176.600 -0.745 0.000 0.997 347 E CA 1.256 57.120 56.400 -0.893 0.000 0.801 347 E CB -0.250 28.600 29.700 -1.418 0.000 0.746 347 E HN 0.513 nan 8.360 nan 0.000 0.450 348 A N 1.220 123.441 122.820 -0.997 0.000 1.883 348 A HA -0.219 4.121 4.320 0.033 0.000 0.217 348 A C 2.192 179.551 177.584 -0.375 0.000 1.186 348 A CA 1.713 53.219 52.037 -0.885 0.000 0.624 348 A CB -0.536 18.008 19.000 -0.760 0.000 0.822 348 A HN 0.147 nan 8.150 nan 0.000 0.444 349 M N -1.365 118.052 119.600 -0.304 0.000 2.229 349 M HA -0.152 4.348 4.480 0.033 0.000 0.264 349 M C 2.168 178.411 176.300 -0.095 0.000 1.063 349 M CA 0.956 56.154 55.300 -0.168 0.000 1.114 349 M CB -0.507 31.995 32.600 -0.163 0.000 1.387 349 M HN 0.520 nan 8.290 nan 0.000 0.420 350 c N 0.021 118.570 118.600 -0.085 0.000 2.437 350 c HA -0.038 4.552 4.570 0.033 0.000 0.283 350 c C 2.120 176.252 174.090 0.069 0.000 1.424 350 c CA 0.722 57.069 56.329 0.030 0.000 1.782 350 c CB -0.899 41.685 42.510 0.123 0.000 1.833 350 c HN 0.465 nan 8.230 nan 0.000 0.532 351 L N -0.180 121.068 121.223 0.041 0.000 2.769 351 L HA 0.301 4.661 4.340 0.033 0.000 0.240 351 L C 1.702 178.585 176.870 0.021 0.000 1.163 351 L CA 0.962 55.850 54.840 0.081 0.000 0.962 351 L CB -0.038 42.129 42.059 0.180 0.000 1.258 351 L HN 0.386 nan 8.230 nan 0.000 0.513 352 G N -0.258 108.530 108.800 -0.019 0.000 2.179 352 G HA2 -0.287 3.693 3.960 0.033 0.000 0.260 352 G HA3 -0.287 3.693 3.960 0.033 0.000 0.260 352 G C 0.452 175.297 174.900 -0.092 0.000 0.977 352 G CA 0.074 45.148 45.100 -0.044 0.000 0.641 352 G HN 0.520 nan 8.290 nan 0.000 0.533 353 A N 0.027 122.788 122.820 -0.099 0.000 2.401 353 A HA 0.702 5.042 4.320 0.033 0.000 0.259 353 A C 0.477 177.976 177.584 -0.140 0.000 1.103 353 A CA -0.126 51.825 52.037 -0.144 0.000 0.789 353 A CB 0.312 19.262 19.000 -0.084 0.000 1.035 353 A HN 0.763 nan 8.150 nan 0.000 0.491 354 I N 4.567 125.022 120.570 -0.191 0.000 2.342 354 I HA 0.292 4.482 4.170 0.033 0.000 0.291 354 I C -1.995 174.187 176.117 0.108 0.000 1.010 354 I CA -1.950 59.318 61.300 -0.054 0.000 1.308 354 I CB 1.697 39.613 38.000 -0.140 0.000 1.400 354 I HN 0.465 nan 8.210 nan 0.000 0.488 355 P HA 0.371 nan 4.420 nan 0.000 0.284 355 P C -0.777 176.580 177.300 0.094 0.000 1.253 355 P CA -0.258 62.878 63.100 0.060 0.000 0.800 355 P CB 1.396 33.075 31.700 -0.035 0.000 0.961 356 I N 1.920 122.544 120.570 0.089 0.000 2.411 356 I HA 0.581 4.770 4.170 0.033 0.000 0.284 356 I C 0.125 176.252 176.117 0.017 0.000 1.012 356 I CA -0.565 60.758 61.300 0.039 0.000 1.119 356 I CB 1.541 39.555 38.000 0.025 0.000 1.261 356 I HN 0.338 nan 8.210 nan 0.000 0.448 357 A N 4.004 126.817 122.820 -0.012 0.000 2.479 357 A HA 0.814 5.154 4.320 0.033 0.000 0.296 357 A C -0.385 177.171 177.584 -0.046 0.000 1.121 357 A CA -0.576 51.441 52.037 -0.033 0.000 0.743 357 A CB 1.526 20.493 19.000 -0.055 0.000 1.323 357 A HN 0.523 nan 8.150 nan 0.000 0.415 358 S N 0.457 116.119 115.700 -0.062 0.000 2.564 358 S HA 0.413 4.902 4.470 0.033 0.000 0.278 358 S C 0.702 175.279 174.600 -0.039 0.000 1.333 358 S CA 0.202 58.361 58.200 -0.068 0.000 1.048 358 S CB 1.133 64.269 63.200 -0.106 0.000 0.900 358 S HN 1.390 nan 8.310 nan 0.000 0.505 359 A N 2.625 125.431 122.820 -0.023 0.000 3.077 359 A HA 0.430 4.769 4.320 0.033 0.000 0.255 359 A C 0.310 177.909 177.584 0.024 0.000 1.728 359 A CA -0.592 51.443 52.037 -0.003 0.000 1.383 359 A CB -1.138 17.863 19.000 0.000 0.000 1.097 359 A HN 0.759 nan 8.150 nan 0.000 0.634 360 V N -1.889 118.045 119.914 0.033 0.000 2.680 360 V HA 0.915 5.055 4.120 0.033 0.000 0.309 360 V C 0.823 176.987 176.094 0.116 0.000 1.052 360 V CA -0.148 62.210 62.300 0.096 0.000 0.908 360 V CB 0.560 32.459 31.823 0.127 0.000 1.001 360 V HN 1.771 nan 8.190 nan 0.000 0.431 361 G N 3.785 112.697 108.800 0.187 0.000 2.634 361 G HA2 -0.213 3.767 3.960 0.033 0.000 0.309 361 G HA3 -0.213 3.767 3.960 0.033 0.000 0.309 361 G C 1.028 176.016 174.900 0.148 0.000 1.265 361 G CA 0.770 46.021 45.100 0.250 0.000 0.998 361 G HN 2.103 nan 8.290 nan 0.000 0.551 362 G N -0.296 108.580 108.800 0.127 0.000 2.509 362 G HA2 0.162 4.141 3.960 0.033 0.000 0.218 362 G HA3 0.162 4.141 3.960 0.033 0.000 0.218 362 G C 1.895 176.723 174.900 -0.120 0.000 1.124 362 G CA 1.279 46.407 45.100 0.047 0.000 0.776 362 G HN 0.686 nan 8.290 nan 0.000 0.547 363 L N -0.330 120.828 121.223 -0.109 0.000 2.083 363 L HA -0.054 4.306 4.340 0.033 0.000 0.209 363 L C 3.080 179.891 176.870 -0.098 0.000 1.083 363 L CA 0.905 55.657 54.840 -0.148 0.000 0.752 363 L CB -0.291 41.705 42.059 -0.106 0.000 0.899 363 L HN 0.159 nan 8.230 nan 0.000 0.433 364 R N -0.209 120.270 120.500 -0.036 0.000 2.148 364 R HA -0.125 4.235 4.340 0.033 0.000 0.227 364 R C 1.635 177.928 176.300 -0.013 0.000 1.103 364 R CA 1.067 57.157 56.100 -0.015 0.000 0.983 364 R CB -0.243 30.064 30.300 0.012 0.000 0.874 364 R HN 0.444 nan 8.270 nan 0.000 0.451 365 D N 0.576 120.971 120.400 -0.008 0.000 2.120 365 D HA -0.044 4.616 4.640 0.033 0.000 0.202 365 D C 1.992 178.263 176.300 -0.049 0.000 0.972 365 D CA 0.959 54.980 54.000 0.035 0.000 0.837 365 D CB 0.021 40.926 40.800 0.175 0.000 0.989 365 D HN 0.160 nan 8.370 nan 0.000 0.469 366 I N 0.932 121.371 120.570 -0.217 0.000 2.233 366 I HA -0.122 4.067 4.170 0.033 0.000 0.243 366 I C 1.051 177.058 176.117 -0.184 0.000 1.093 366 I CA 0.692 61.774 61.300 -0.363 0.000 1.380 366 I CB 0.101 37.713 38.000 -0.647 0.000 1.067 366 I HN -0.176 nan 8.210 nan 0.000 0.413 367 I N 2.262 122.745 120.570 -0.146 0.000 2.241 367 I HA 0.034 4.224 4.170 0.033 0.000 0.294 367 I C 0.771 176.869 176.117 -0.031 0.000 1.145 367 I CA -0.364 60.888 61.300 -0.081 0.000 1.261 367 I CB 0.024 37.980 38.000 -0.073 0.000 1.475 367 I HN 0.240 nan 8.210 nan 0.000 0.533 368 T N 0.659 115.202 114.554 -0.019 0.000 2.788 368 T HA 0.079 4.449 4.350 0.033 0.000 0.280 368 T C 1.109 175.806 174.700 -0.004 0.000 0.984 368 T CA -0.548 61.546 62.100 -0.010 0.000 0.972 368 T CB 0.937 69.797 68.868 -0.014 0.000 1.039 368 T HN 0.577 nan 8.240 nan 0.000 0.530 369 N N -0.144 118.548 118.700 -0.013 0.000 2.459 369 N HA -0.077 4.683 4.740 0.033 0.000 0.181 369 N C 1.012 176.488 175.510 -0.057 0.000 1.046 369 N CA 0.732 53.779 53.050 -0.005 0.000 0.904 369 N CB -0.291 38.193 38.487 -0.005 0.000 0.964 369 N HN 0.685 nan 8.380 nan 0.000 0.444 370 E N -1.124 118.999 120.200 -0.128 0.000 2.444 370 E HA 0.112 4.481 4.350 0.033 0.000 0.191 370 E C 0.026 176.408 176.600 -0.363 0.000 1.041 370 E CA 0.390 56.598 56.400 -0.320 0.000 0.883 370 E CB 0.420 29.968 29.700 -0.253 0.000 1.024 370 E HN 0.566 nan 8.360 nan 0.000 0.470 371 T N -2.733 111.777 114.554 -0.074 0.000 3.516 371 T HA 0.609 4.979 4.350 0.033 0.000 0.300 371 T C 0.367 175.219 174.700 0.253 0.000 0.995 371 T CA -0.263 61.889 62.100 0.087 0.000 0.982 371 T CB 0.427 69.305 68.868 0.016 0.000 1.199 371 T HN 0.141 nan 8.240 nan 0.000 0.481 372 G N 0.874 109.960 108.800 0.477 0.000 2.326 372 G HA2 0.335 4.314 3.960 0.033 0.000 0.413 372 G HA3 0.335 4.314 3.960 0.033 0.000 0.413 372 G C -1.734 173.293 174.900 0.212 0.000 1.444 372 G CA -1.111 44.152 45.100 0.272 0.000 1.002 372 G HN 0.442 nan 8.290 nan 0.000 0.649 373 I N 0.540 121.175 120.570 0.108 0.000 2.441 373 I HA 0.572 4.762 4.170 0.033 0.000 0.295 373 I C 0.217 176.348 176.117 0.024 0.000 0.994 373 I CA -0.830 60.508 61.300 0.063 0.000 1.144 373 I CB 1.734 39.739 38.000 0.008 0.000 1.314 373 I HN 0.366 nan 8.210 nan 0.000 0.445 374 L N 6.265 127.498 121.223 0.016 0.000 2.330 374 L HA 0.767 5.127 4.340 0.033 0.000 0.271 374 L C -0.729 176.133 176.870 -0.013 0.000 1.013 374 L CA -0.934 53.903 54.840 -0.005 0.000 0.816 374 L CB 2.282 44.338 42.059 -0.004 0.000 1.287 374 L HN 0.302 nan 8.230 nan 0.000 0.435 375 V N 1.351 121.250 119.914 -0.025 0.000 3.120 375 V HA 0.280 4.420 4.120 0.033 0.000 0.303 375 V C -0.741 175.330 176.094 -0.039 0.000 1.238 375 V CA -0.932 61.347 62.300 -0.034 0.000 1.008 375 V CB 2.855 34.650 31.823 -0.048 0.000 1.064 375 V HN 0.653 nan 8.190 nan 0.000 0.434 376 K N 2.623 123.002 120.400 -0.035 0.000 2.489 376 K HA 0.430 4.770 4.320 0.033 0.000 0.278 376 K C 0.254 176.814 176.600 -0.067 0.000 1.000 376 K CA 0.525 56.791 56.287 -0.034 0.000 1.012 376 K CB 0.805 33.291 32.500 -0.023 0.000 0.903 376 K HN 0.862 nan 8.250 nan 0.000 0.485 377 A N 1.769 124.546 122.820 -0.071 0.000 2.366 377 A HA 0.423 4.763 4.320 0.033 0.000 0.249 377 A C 1.196 178.672 177.584 -0.181 0.000 1.084 377 A CA 0.378 52.316 52.037 -0.165 0.000 0.794 377 A CB -0.098 18.825 19.000 -0.128 0.000 1.034 377 A HN 0.946 nan 8.150 nan 0.000 0.491 378 G N 0.196 108.766 108.800 -0.383 0.000 2.166 378 G HA2 -0.211 3.769 3.960 0.033 0.000 0.260 378 G HA3 -0.211 3.769 3.960 0.033 0.000 0.260 378 G C -0.022 174.845 174.900 -0.055 0.000 0.986 378 G CA 0.697 45.682 45.100 -0.192 0.000 0.683 378 G HN 1.041 nan 8.290 nan 0.000 0.527 379 D N -0.186 120.162 120.400 -0.087 0.000 2.438 379 D HA 0.455 5.115 4.640 0.033 0.000 0.257 379 D C -0.948 175.315 176.300 -0.062 0.000 1.148 379 D CA -1.967 52.004 54.000 -0.048 0.000 0.902 379 D CB 1.310 42.087 40.800 -0.039 0.000 1.062 379 D HN 0.080 nan 8.370 nan 0.000 0.518 380 P HA -0.052 nan 4.420 nan 0.000 0.216 380 P C 1.362 178.620 177.300 -0.068 0.000 1.150 380 P CA 0.954 64.013 63.100 -0.069 0.000 0.837 380 P CB 0.343 32.017 31.700 -0.044 0.000 0.786 381 G N -0.291 108.479 108.800 -0.050 0.000 2.421 381 G HA2 -0.194 3.786 3.960 0.033 0.000 0.217 381 G HA3 -0.194 3.786 3.960 0.033 0.000 0.217 381 G C 1.539 176.408 174.900 -0.051 0.000 1.143 381 G CA 0.367 45.439 45.100 -0.048 0.000 0.784 381 G HN 0.217 nan 8.290 nan 0.000 0.541 382 E N -0.192 119.978 120.200 -0.051 0.000 2.107 382 E HA -0.048 4.322 4.350 0.033 0.000 0.191 382 E C 2.440 179.000 176.600 -0.065 0.000 0.982 382 E CA 0.501 56.871 56.400 -0.050 0.000 0.809 382 E CB -0.137 29.536 29.700 -0.045 0.000 0.756 382 E HN 0.386 nan 8.360 nan 0.000 0.459 383 L N 1.053 122.228 121.223 -0.080 0.000 2.027 383 L HA -0.032 4.328 4.340 0.033 0.000 0.206 383 L C 2.239 179.043 176.870 -0.110 0.000 1.074 383 L CA 2.021 56.803 54.840 -0.097 0.000 0.745 383 L CB -0.767 41.224 42.059 -0.114 0.000 0.898 383 L HN -0.012 nan 8.230 nan 0.000 0.433 384 A N -0.440 122.316 122.820 -0.106 0.000 1.933 384 A HA -0.266 4.074 4.320 0.033 0.000 0.218 384 A C 2.283 179.812 177.584 -0.091 0.000 1.175 384 A CA 1.884 53.858 52.037 -0.106 0.000 0.628 384 A CB -1.017 17.929 19.000 -0.091 0.000 0.814 384 A HN 0.692 nan 8.150 nan 0.000 0.444 385 N N 0.344 118.999 118.700 -0.075 0.000 2.142 385 N HA -0.129 4.631 4.740 0.033 0.000 0.186 385 N C 1.939 177.405 175.510 -0.074 0.000 1.023 385 N CA 1.461 54.474 53.050 -0.062 0.000 0.852 385 N CB -0.222 38.237 38.487 -0.047 0.000 0.998 385 N HN 0.367 nan 8.380 nan 0.000 0.424 386 A N 1.539 124.308 122.820 -0.086 0.000 1.902 386 A HA -0.056 4.284 4.320 0.033 0.000 0.217 386 A C 2.308 179.803 177.584 -0.147 0.000 1.181 386 A CA 0.784 52.762 52.037 -0.097 0.000 0.623 386 A CB -0.634 18.313 19.000 -0.088 0.000 0.818 386 A HN 0.359 nan 8.150 nan 0.000 0.443 387 I N -0.535 119.922 120.570 -0.187 0.000 2.335 387 I HA -0.224 3.965 4.170 0.033 0.000 0.251 387 I C 2.334 178.333 176.117 -0.197 0.000 1.129 387 I CA 0.700 61.818 61.300 -0.304 0.000 1.402 387 I CB -0.223 37.535 38.000 -0.404 0.000 1.069 387 I HN 0.257 nan 8.210 nan 0.000 0.424 388 L N 0.903 122.055 121.223 -0.120 0.000 2.072 388 L HA -0.147 4.212 4.340 0.033 0.000 0.205 388 L C 2.404 179.246 176.870 -0.047 0.000 1.079 388 L CA 1.876 56.681 54.840 -0.058 0.000 0.752 388 L CB -0.905 41.130 42.059 -0.040 0.000 0.906 388 L HN 0.191 nan 8.230 nan 0.000 0.436 389 K N -0.620 119.742 120.400 -0.063 0.000 2.057 389 K HA -0.136 4.204 4.320 0.033 0.000 0.207 389 K C 2.070 178.628 176.600 -0.070 0.000 1.049 389 K CA 1.437 57.695 56.287 -0.049 0.000 0.931 389 K CB -0.199 32.273 32.500 -0.046 0.000 0.714 389 K HN 0.326 nan 8.250 nan 0.000 0.440 390 A N 1.574 124.301 122.820 -0.154 0.000 1.902 390 A HA -0.145 4.194 4.320 0.033 0.000 0.217 390 A C 2.123 179.656 177.584 -0.085 0.000 1.181 390 A CA 1.168 53.033 52.037 -0.285 0.000 0.623 390 A CB -0.625 17.903 19.000 -0.787 0.000 0.818 390 A HN 0.337 nan 8.150 nan 0.000 0.443 391 L N -0.880 120.347 121.223 0.007 0.000 2.191 391 L HA -0.125 4.235 4.340 0.033 0.000 0.212 391 L C 1.887 178.791 176.870 0.057 0.000 1.103 391 L CA 1.525 56.422 54.840 0.096 0.000 0.769 391 L CB -0.218 41.906 42.059 0.109 0.000 0.908 391 L HN 0.313 nan 8.230 nan 0.000 0.438 392 E N -0.309 119.908 120.200 0.028 0.000 2.435 392 E HA -0.095 4.274 4.350 0.033 0.000 0.195 392 E C 1.922 178.544 176.600 0.036 0.000 1.029 392 E CA 0.351 56.768 56.400 0.028 0.000 0.865 392 E CB 0.219 29.930 29.700 0.018 0.000 0.833 392 E HN 0.384 nan 8.360 nan 0.000 0.510 393 L N 0.915 122.161 121.223 0.039 0.000 2.313 393 L HA 0.032 4.392 4.340 0.033 0.000 0.214 393 L C 0.600 177.507 176.870 0.061 0.000 1.119 393 L CA 0.727 55.597 54.840 0.051 0.000 0.809 393 L CB -0.191 41.883 42.059 0.025 0.000 0.933 393 L HN -0.229 nan 8.230 nan 0.000 0.449 394 S N 2.295 118.035 115.700 0.066 0.000 2.870 394 S HA 0.063 4.553 4.470 0.033 0.000 0.334 394 S C 0.193 174.810 174.600 0.029 0.000 1.115 394 S CA 0.233 58.460 58.200 0.044 0.000 1.570 394 S CB -0.773 62.451 63.200 0.039 0.000 1.405 394 S HN 0.171 nan 8.310 nan 0.000 0.605 395 R N 0.929 121.447 120.500 0.030 0.000 2.698 395 R HA 0.288 4.648 4.340 0.033 0.000 0.275 395 R C 0.167 176.480 176.300 0.023 0.000 1.001 395 R CA -0.716 55.400 56.100 0.027 0.000 0.896 395 R CB 1.412 31.736 30.300 0.040 0.000 1.218 395 R HN 0.311 nan 8.270 nan 0.000 0.462 396 S N 1.106 116.813 115.700 0.013 0.000 2.988 396 S HA -0.058 4.432 4.470 0.033 0.000 0.237 396 S C -0.229 174.384 174.600 0.021 0.000 0.989 396 S CA 0.724 58.928 58.200 0.005 0.000 1.054 396 S CB -0.294 62.905 63.200 -0.002 0.000 0.818 396 S HN 0.359 nan 8.310 nan 0.000 0.526 397 D N 0.281 120.709 120.400 0.047 0.000 2.593 397 D HA 0.239 4.899 4.640 0.033 0.000 0.241 397 D C 1.026 177.417 176.300 0.151 0.000 1.257 397 D CA -0.176 53.871 54.000 0.078 0.000 0.828 397 D CB 0.158 41.004 40.800 0.075 0.000 1.049 397 D HN 0.276 nan 8.370 nan 0.000 0.490 398 L N 0.216 121.495 121.223 0.093 0.000 2.313 398 L HA -0.059 4.301 4.340 0.033 0.000 0.214 398 L C 2.234 179.153 176.870 0.081 0.000 1.119 398 L CA 0.720 55.601 54.840 0.068 0.000 0.809 398 L CB -0.041 41.972 42.059 -0.077 0.000 0.933 398 L HN 0.153 nan 8.230 nan 0.000 0.449 399 S N 0.245 115.975 115.700 0.050 0.000 2.402 399 S HA -0.234 4.256 4.470 0.033 0.000 0.229 399 S C 2.008 176.638 174.600 0.049 0.000 1.021 399 S CA 1.401 59.617 58.200 0.028 0.000 0.974 399 S CB 0.082 63.286 63.200 0.006 0.000 0.800 399 S HN 0.298 nan 8.310 nan 0.000 0.484 400 K N 0.101 120.541 120.400 0.067 0.000 2.026 400 K HA -0.007 4.332 4.320 0.033 0.000 0.208 400 K C 1.683 178.299 176.600 0.027 0.000 1.048 400 K CA 1.705 58.007 56.287 0.026 0.000 0.929 400 K CB -0.638 31.859 32.500 -0.004 0.000 0.713 400 K HN 0.395 nan 8.250 nan 0.000 0.439 401 F N 1.304 121.241 119.950 -0.022 0.000 2.065 401 F HA -0.210 4.336 4.527 0.032 0.000 0.298 401 F C 2.347 178.123 175.800 -0.041 0.000 1.112 401 F CA 1.818 59.804 58.000 -0.022 0.000 1.212 401 F CB -0.150 38.842 39.000 -0.013 0.000 0.975 401 F HN 0.019 nan 8.300 nan 0.000 0.476 402 R N -0.489 120.110 120.500 0.164 0.000 2.081 402 R HA -0.191 4.169 4.340 0.033 0.000 0.235 402 R C 2.079 178.396 176.300 0.028 0.000 1.131 402 R CA 1.537 57.667 56.100 0.050 0.000 0.960 402 R CB -0.496 29.798 30.300 -0.011 0.000 0.856 402 R HN 0.174 nan 8.270 nan 0.000 0.436 403 E N 1.013 121.226 120.200 0.022 0.000 2.072 403 E HA -0.127 4.243 4.350 0.033 0.000 0.191 403 E C 1.529 178.126 176.600 -0.005 0.000 0.985 403 E CA 1.271 57.672 56.400 0.002 0.000 0.801 403 E CB -0.206 29.491 29.700 -0.005 0.000 0.750 403 E HN 0.180 nan 8.360 nan 0.000 0.452 404 N N -0.284 118.407 118.700 -0.015 0.000 2.223 404 N HA -0.135 4.624 4.740 0.033 0.000 0.185 404 N C 1.864 177.367 175.510 -0.013 0.000 1.016 404 N CA 1.131 54.160 53.050 -0.035 0.000 0.863 404 N CB -0.755 37.676 38.487 -0.094 0.000 0.983 404 N HN 0.236 nan 8.380 nan 0.000 0.429 405 C N 1.105 120.413 119.300 0.013 0.000 2.429 405 C HA -0.055 4.424 4.460 0.033 0.000 0.277 405 C C 2.537 177.522 174.990 -0.009 0.000 1.262 405 C CA 0.600 59.622 59.018 0.006 0.000 1.733 405 C CB -0.598 27.149 27.740 0.012 0.000 2.010 405 C HN 0.487 nan 8.230 nan 0.000 0.483 406 K N 0.461 120.861 120.400 -0.001 0.000 2.062 406 K HA -0.126 4.213 4.320 0.033 0.000 0.205 406 K C 2.226 178.836 176.600 0.017 0.000 1.051 406 K CA 1.068 57.360 56.287 0.008 0.000 0.941 406 K CB -0.200 32.308 32.500 0.014 0.000 0.719 406 K HN 0.397 nan 8.250 nan 0.000 0.440 407 K N 0.763 121.169 120.400 0.009 0.000 2.063 407 K HA -0.214 4.125 4.320 0.033 0.000 0.208 407 K C 2.272 178.883 176.600 0.018 0.000 1.048 407 K CA 1.446 57.738 56.287 0.009 0.000 0.928 407 K CB 0.041 32.538 32.500 -0.005 0.000 0.713 407 K HN -0.081 nan 8.250 nan 0.000 0.442 408 R N 0.551 121.063 120.500 0.020 0.000 2.057 408 R HA -0.015 4.345 4.340 0.033 0.000 0.229 408 R C 1.952 178.324 176.300 0.120 0.000 1.136 408 R CA 1.788 57.918 56.100 0.050 0.000 0.952 408 R CB -0.766 29.551 30.300 0.028 0.000 0.848 408 R HN 0.167 nan 8.270 nan 0.000 0.430 409 A N 0.528 123.383 122.820 0.058 0.000 1.978 409 A HA -0.157 4.182 4.320 0.033 0.000 0.220 409 A C 2.150 179.817 177.584 0.138 0.000 1.170 409 A CA 1.897 53.961 52.037 0.045 0.000 0.636 409 A CB -0.555 18.412 19.000 -0.055 0.000 0.810 409 A HN 0.467 nan 8.150 nan 0.000 0.448 410 M N 0.440 120.099 119.600 0.099 0.000 2.595 410 M HA -0.044 4.456 4.480 0.033 0.000 0.248 410 M C 1.822 178.164 176.300 0.071 0.000 1.119 410 M CA 1.004 56.361 55.300 0.094 0.000 1.079 410 M CB -0.112 32.530 32.600 0.071 0.000 1.472 410 M HN 0.583 nan 8.290 nan 0.000 0.501 411 S N -0.304 115.424 115.700 0.047 0.000 2.561 411 S HA 0.025 4.515 4.470 0.033 0.000 0.225 411 S C 0.590 175.078 174.600 -0.186 0.000 0.977 411 S CA 0.071 58.223 58.200 -0.080 0.000 0.926 411 S CB -0.553 62.549 63.200 -0.163 0.000 0.769 411 S HN 0.365 nan 8.310 nan 0.000 0.533 412 F N 4.147 124.049 119.950 -0.080 0.000 2.660 412 F HA 0.358 4.904 4.527 0.032 0.000 0.342 412 F C 1.081 176.802 175.800 -0.132 0.000 1.195 412 F CA -0.731 57.206 58.000 -0.106 0.000 1.300 412 F CB -0.333 38.602 39.000 -0.109 0.000 1.616 412 F HN 0.197 nan 8.300 nan 0.000 0.592 413 S N -1.244 114.454 115.700 -0.004 0.000 2.601 413 S HA 0.084 4.574 4.470 0.033 0.000 0.271 413 S C 0.918 175.515 174.600 -0.005 0.000 1.305 413 S CA -0.778 57.437 58.200 0.024 0.000 1.022 413 S CB 0.727 63.973 63.200 0.078 0.000 0.940 413 S HN 0.605 nan 8.310 nan 0.000 0.525 414 W N 0.921 122.305 121.300 0.139 0.000 2.392 414 W HA 0.007 4.685 4.660 0.031 0.000 0.279 414 W C 2.439 179.028 176.519 0.116 0.000 1.225 414 W CA 0.799 58.222 57.345 0.130 0.000 1.233 414 W CB -0.061 29.476 29.460 0.129 0.000 1.122 414 W HN 0.913 nan 8.180 nan 0.000 0.561 415 E N 0.952 121.338 120.200 0.310 0.000 2.072 415 E HA -0.219 4.151 4.350 0.033 0.000 0.191 415 E C 1.898 178.590 176.600 0.154 0.000 0.985 415 E CA 1.220 57.749 56.400 0.216 0.000 0.801 415 E CB -0.010 29.784 29.700 0.157 0.000 0.750 415 E HN 0.257 nan 8.360 nan 0.000 0.452 416 K N 0.118 120.578 120.400 0.100 0.000 2.097 416 K HA -0.064 4.276 4.320 0.033 0.000 0.205 416 K C 2.383 178.997 176.600 0.023 0.000 1.050 416 K CA 1.182 57.490 56.287 0.035 0.000 0.938 416 K CB -0.070 32.419 32.500 -0.018 0.000 0.718 416 K HN -0.010 nan 8.250 nan 0.000 0.442 417 S N 1.326 117.067 115.700 0.067 0.000 2.353 417 S HA -0.207 4.282 4.470 0.033 0.000 0.222 417 S C 2.226 176.866 174.600 0.065 0.000 1.035 417 S CA 1.481 59.700 58.200 0.032 0.000 1.025 417 S CB -0.346 62.999 63.200 0.242 0.000 0.902 417 S HN 0.465 nan 8.310 nan 0.000 0.440 418 A N 1.294 124.265 122.820 0.251 0.000 1.908 418 A HA -0.177 4.162 4.320 0.033 0.000 0.218 418 A C 1.981 179.641 177.584 0.126 0.000 1.181 418 A CA 1.736 53.939 52.037 0.276 0.000 0.627 418 A CB -0.653 18.518 19.000 0.285 0.000 0.818 418 A HN 0.554 nan 8.150 nan 0.000 0.445 419 E N -1.256 118.992 120.200 0.079 0.000 2.265 419 E HA -0.146 4.224 4.350 0.033 0.000 0.196 419 E C 2.285 178.847 176.600 -0.063 0.000 0.996 419 E CA 0.523 56.942 56.400 0.032 0.000 0.832 419 E CB 0.004 29.724 29.700 0.034 0.000 0.756 419 E HN 0.266 nan 8.360 nan 0.000 0.491 420 R N -0.313 120.111 120.500 -0.127 0.000 2.080 420 R HA -0.020 4.339 4.340 0.033 0.000 0.222 420 R C 1.798 177.908 176.300 -0.318 0.000 1.107 420 R CA 1.153 57.107 56.100 -0.244 0.000 0.980 420 R CB -0.554 29.547 30.300 -0.331 0.000 0.879 420 R HN 0.357 nan 8.270 nan 0.000 0.439 421 Y N 0.111 120.239 120.300 -0.286 0.000 2.224 421 Y HA -0.216 4.354 4.550 0.033 0.000 0.289 421 Y C 2.406 177.647 175.900 -1.099 0.000 1.146 421 Y CA 0.891 58.628 58.100 -0.604 0.000 1.182 421 Y CB -0.009 38.196 38.460 -0.424 0.000 0.983 421 Y HN -0.191 nan 8.280 nan 0.000 0.524 422 V N 0.481 120.077 119.914 -0.530 0.000 2.343 422 V HA -0.315 3.824 4.120 0.033 0.000 0.247 422 V C 2.069 178.030 176.094 -0.222 0.000 1.051 422 V CA 1.809 63.869 62.300 -0.400 0.000 1.036 422 V CB -0.466 31.262 31.823 -0.158 0.000 0.654 422 V HN 0.404 nan 8.190 nan 0.000 0.451 423 K N 0.554 120.847 120.400 -0.179 0.000 2.057 423 K HA -0.137 4.202 4.320 0.033 0.000 0.207 423 K C 2.299 178.832 176.600 -0.112 0.000 1.049 423 K CA 1.592 57.812 56.287 -0.113 0.000 0.931 423 K CB -0.485 31.947 32.500 -0.114 0.000 0.714 423 K HN 0.476 nan 8.250 nan 0.000 0.440 424 A N 1.009 123.719 122.820 -0.183 0.000 1.969 424 A HA -0.149 4.190 4.320 0.033 0.000 0.218 424 A C 1.721 179.307 177.584 0.004 0.000 1.169 424 A CA 1.116 53.084 52.037 -0.115 0.000 0.635 424 A CB -0.639 18.280 19.000 -0.134 0.000 0.810 424 A HN 0.241 nan 8.150 nan 0.000 0.445 425 Y N -0.269 119.996 120.300 -0.059 0.000 2.497 425 Y HA 0.282 4.857 4.550 0.042 0.000 0.292 425 Y C 1.553 177.424 175.900 -0.049 0.000 1.137 425 Y CA -0.211 57.845 58.100 -0.073 0.000 1.285 425 Y CB -1.037 37.369 38.460 -0.090 0.000 0.991 425 Y HN 0.350 nan 8.280 nan 0.000 0.556 426 A N 0.000 122.881 122.820 0.101 0.000 2.254 426 A HA 0.000 4.340 4.320 0.033 0.000 0.244 426 A CA 0.000 52.075 52.037 0.063 0.000 0.836 426 A CB 0.000 19.027 19.000 0.045 0.000 0.831 426 A HN 0.000 nan 8.150 nan 0.000 0.486