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 1q8a_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNRREVSKLL SERVLLLDGA YGTEFXKYGY DDLPEELNIK APDVVLKVHR DATA SEQUENCE SYIESGSDVI LTNTFGATRX KLRKHGLEDK LDPIVRNAVR IARRAAGEKL DATA SEQUENCE VFGDIGPTGE LPYPLGSTLF EEFYENFRET VEIXVEEGVD GIIFETFSDI DATA SEQUENCE LELKAAVLAA REVSRDVFLI AHXTFDEKGR SLTGTDPANF AITFDELDID DATA SEQUENCE ALGINCSLGP EEILPIFQEL SQYTDKFLVV EPNAGKPIVE NGKTVYPLKP DATA SEQUENCE HDFAVHIDSY YELGVNIFGG CCGTTPEHVK LFRKVLGNRK PLQRKKKRIF DATA SEQUENCE AVSSPSKLVT FDHFVVIGER INPAGRKKLW AEXQKGNEEI VIKEAKTQVE DATA SEQUENCE KGAEVLDVNF GIESQIDVRY VEKIVQTLPY VSNVPLSLDI QNVDLTERAL DATA SEQUENCE RAYPGRSLFN SAKVDEEELE XKINLLKKYG GTLIVLLXGK DVPKSFEERK DATA SEQUENCE EYFEKALKIL ERHDFSDRVI FDPGVLPLGA EGKPVEVLKT IEFISSKGFN DATA SEQUENCE TTVGLSNLSF GLPDRSYYNT AFLVLGISKG LSSAIXNPLD ETLXKTLNAT DATA SEQUENCE LVILEKKE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.333 176.300 0.055 0.000 0.893 2 R CA 0.000 56.120 56.100 0.033 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 N N 0.603 119.339 118.700 0.059 0.000 2.478 3 N HA 0.232 4.970 4.740 -0.003 0.000 0.275 3 N C 0.815 176.401 175.510 0.126 0.000 1.221 3 N CA -1.010 52.090 53.050 0.084 0.000 0.979 3 N CB 0.603 39.132 38.487 0.070 0.000 1.202 3 N HN 0.653 nan 8.380 nan 0.000 0.564 4 R N -0.546 120.061 120.500 0.179 0.000 2.152 4 R HA -0.086 4.252 4.340 -0.003 0.000 0.232 4 R C 1.754 178.216 176.300 0.269 0.000 1.117 4 R CA 0.984 57.275 56.100 0.317 0.000 0.981 4 R CB -0.305 30.142 30.300 0.245 0.000 0.870 4 R HN 0.641 nan 8.270 nan 0.000 0.451 5 R N 1.246 121.843 120.500 0.162 0.000 2.073 5 R HA -0.092 4.245 4.340 -0.003 0.000 0.229 5 R C 1.797 178.162 176.300 0.108 0.000 1.120 5 R CA 1.726 57.909 56.100 0.139 0.000 0.967 5 R CB -0.006 30.351 30.300 0.096 0.000 0.862 5 R HN 0.418 nan 8.270 nan 0.000 0.436 6 E N -0.214 120.030 120.200 0.073 0.000 2.077 6 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 6 E C 1.989 178.580 176.600 -0.015 0.000 0.989 6 E CA 1.523 57.942 56.400 0.030 0.000 0.800 6 E CB 0.056 29.768 29.700 0.020 0.000 0.746 6 E HN 0.162 nan 8.360 nan 0.000 0.452 7 V N 1.074 120.960 119.914 -0.047 0.000 2.343 7 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 7 V C 2.274 178.196 176.094 -0.286 0.000 1.051 7 V CA 1.788 63.943 62.300 -0.242 0.000 1.036 7 V CB -0.410 31.101 31.823 -0.520 0.000 0.654 7 V HN 0.190 nan 8.190 nan 0.000 0.451 8 S N -0.555 115.124 115.700 -0.035 0.000 2.368 8 S HA -0.254 4.214 4.470 -0.003 0.000 0.225 8 S C 2.025 176.669 174.600 0.074 0.000 1.030 8 S CA 1.849 60.113 58.200 0.107 0.000 0.999 8 S CB -0.299 63.180 63.200 0.464 0.000 0.844 8 S HN 0.609 nan 8.310 nan 0.000 0.459 9 K N 0.746 121.186 120.400 0.067 0.000 2.026 9 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 9 K C 2.182 178.786 176.600 0.007 0.000 1.048 9 K CA 1.124 57.449 56.287 0.062 0.000 0.929 9 K CB -0.292 32.237 32.500 0.049 0.000 0.713 9 K HN 0.237 nan 8.250 nan 0.000 0.439 10 L N 1.703 122.893 121.223 -0.055 0.000 2.046 10 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 10 L C 1.957 178.765 176.870 -0.103 0.000 1.077 10 L CA 1.527 56.320 54.840 -0.078 0.000 0.747 10 L CB -0.356 41.637 42.059 -0.109 0.000 0.896 10 L HN 0.224 nan 8.230 nan 0.000 0.432 11 L N -0.702 120.389 121.223 -0.220 0.000 2.141 11 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 11 L C 2.641 179.493 176.870 -0.030 0.000 1.094 11 L CA 1.258 55.938 54.840 -0.267 0.000 0.763 11 L CB -0.724 40.847 42.059 -0.813 0.000 0.908 11 L HN 0.520 nan 8.230 nan 0.000 0.437 12 S N -0.612 115.135 115.700 0.079 0.000 2.423 12 S HA -0.170 4.298 4.470 -0.003 0.000 0.231 12 S C 1.608 176.283 174.600 0.124 0.000 1.014 12 S CA 1.070 59.394 58.200 0.207 0.000 0.965 12 S CB -0.216 63.120 63.200 0.226 0.000 0.785 12 S HN 0.535 nan 8.310 nan 0.000 0.495 13 E N 1.128 121.370 120.200 0.070 0.000 2.190 13 E HA 0.119 4.467 4.350 -0.003 0.000 0.191 13 E C 0.727 177.358 176.600 0.052 0.000 0.978 13 E CA 0.381 56.813 56.400 0.055 0.000 0.839 13 E CB 0.153 29.872 29.700 0.031 0.000 0.787 13 E HN 0.768 nan 8.360 nan 0.000 0.473 14 R N -0.852 119.672 120.500 0.040 0.000 2.663 14 R HA 0.423 4.761 4.340 -0.003 0.000 0.267 14 R C -1.345 174.982 176.300 0.045 0.000 1.038 14 R CA -0.794 55.331 56.100 0.043 0.000 0.886 14 R CB 1.016 31.323 30.300 0.012 0.000 1.249 14 R HN -0.212 nan 8.270 nan 0.000 0.463 15 V N 3.584 123.543 119.914 0.075 0.000 2.555 15 V HA 0.225 4.343 4.120 -0.003 0.000 0.286 15 V C 0.317 176.435 176.094 0.040 0.000 1.044 15 V CA -0.144 62.212 62.300 0.093 0.000 1.026 15 V CB 0.667 32.576 31.823 0.143 0.000 0.981 15 V HN 0.492 nan 8.190 nan 0.000 0.480 16 L N 4.854 126.099 121.223 0.036 0.000 2.352 16 L HA 0.578 4.916 4.340 -0.003 0.000 0.269 16 L C -0.432 176.462 176.870 0.039 0.000 1.034 16 L CA -0.864 53.980 54.840 0.006 0.000 0.806 16 L CB 1.605 43.637 42.059 -0.045 0.000 1.244 16 L HN 0.434 nan 8.230 nan 0.000 0.447 17 L N 1.857 123.093 121.223 0.022 0.000 2.282 17 L HA 0.450 4.788 4.340 -0.003 0.000 0.288 17 L C -0.320 176.555 176.870 0.009 0.000 1.033 17 L CA 0.243 55.119 54.840 0.060 0.000 0.807 17 L CB 1.083 43.187 42.059 0.075 0.000 1.209 17 L HN 0.449 nan 8.230 nan 0.000 0.423 18 L N 2.565 123.791 121.223 0.006 0.000 2.855 18 L HA 0.425 4.763 4.340 -0.003 0.000 0.204 18 L C -0.107 176.711 176.870 -0.087 0.000 1.206 18 L CA -0.597 54.208 54.840 -0.057 0.000 0.942 18 L CB 0.783 42.812 42.059 -0.050 0.000 1.832 18 L HN 0.813 nan 8.230 nan 0.000 0.522 19 D N -1.183 119.113 120.400 -0.173 0.000 2.588 19 D HA 0.427 5.065 4.640 -0.003 0.000 0.268 19 D C 0.031 175.933 176.300 -0.663 0.000 1.176 19 D CA -0.424 53.299 54.000 -0.461 0.000 1.080 19 D CB 0.517 41.060 40.800 -0.429 0.000 1.186 19 D HN 0.511 nan 8.370 nan 0.000 0.619 20 G N -1.453 106.446 108.800 -1.501 0.000 2.773 20 G HA2 0.563 4.520 3.960 -0.003 0.000 0.186 20 G HA3 0.563 4.520 3.960 -0.003 0.000 0.186 20 G C -0.517 174.002 174.900 -0.635 0.000 1.411 20 G CA -0.353 44.219 45.100 -0.879 0.000 1.054 20 G HN 0.682 nan 8.290 nan 0.000 0.579 21 A N -1.992 120.613 122.820 -0.358 0.000 2.286 21 A HA 0.665 4.983 4.320 -0.003 0.000 0.286 21 A C -0.055 177.283 177.584 -0.410 0.000 1.097 21 A CA -0.300 51.578 52.037 -0.265 0.000 0.821 21 A CB 0.708 19.575 19.000 -0.221 0.000 1.076 21 A HN 0.627 nan 8.150 nan 0.000 0.490 22 Y N 0.382 120.548 120.300 -0.223 0.000 2.678 22 Y HA 0.208 4.756 4.550 -0.004 0.000 0.274 22 Y C 2.518 178.072 175.900 -0.578 0.000 1.114 22 Y CA 0.961 58.768 58.100 -0.488 0.000 1.274 22 Y CB -0.474 37.765 38.460 -0.369 0.000 1.438 22 Y HN 0.728 nan 8.280 nan 0.000 0.493 23 G N -0.067 108.703 108.800 -0.051 0.000 2.446 23 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 23 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 23 G C 1.614 176.539 174.900 0.043 0.000 1.168 23 G CA 1.951 47.101 45.100 0.084 0.000 0.771 23 G HN 0.429 nan 8.290 nan 0.000 0.551 24 T N -1.822 112.711 114.554 -0.034 0.000 3.160 24 T HA 0.167 4.515 4.350 -0.003 0.000 0.257 24 T C 1.746 176.447 174.700 0.001 0.000 1.147 24 T CA 1.113 63.221 62.100 0.012 0.000 1.064 24 T CB 0.218 69.086 68.868 -0.000 0.000 0.949 24 T HN 0.213 nan 8.240 nan 0.000 0.526 25 E N 0.446 120.584 120.200 -0.103 0.000 2.201 25 E HA 0.265 4.613 4.350 -0.003 0.000 0.193 25 E C 0.521 177.210 176.600 0.150 0.000 0.957 25 E CA -0.094 56.275 56.400 -0.051 0.000 0.858 25 E CB -0.111 29.463 29.700 -0.210 0.000 0.816 25 E HN 0.579 nan 8.360 nan 0.000 0.475 29 Y N 0.871 121.262 120.300 0.152 0.000 2.457 29 Y HA 0.220 4.768 4.550 -0.003 0.000 0.263 29 Y C 1.435 177.462 175.900 0.212 0.000 1.164 29 Y CA 0.781 59.002 58.100 0.200 0.000 1.274 29 Y CB 1.401 40.028 38.460 0.278 0.000 1.097 29 Y HN 0.307 nan 8.280 nan 0.000 0.523 30 G N -0.846 108.086 108.800 0.221 0.000 2.144 30 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.218 30 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.218 30 G C -0.536 174.202 174.900 -0.271 0.000 0.988 30 G CA -0.504 44.577 45.100 -0.032 0.000 0.659 30 G HN 0.301 nan 8.290 nan 0.000 0.522 31 Y N 1.495 121.871 120.300 0.127 0.000 2.388 31 Y HA 0.473 5.021 4.550 -0.003 0.000 0.328 31 Y C 0.500 176.452 175.900 0.085 0.000 0.963 31 Y CA -0.732 57.411 58.100 0.071 0.000 1.240 31 Y CB 1.515 39.982 38.460 0.013 0.000 1.118 31 Y HN 0.192 nan 8.280 nan 0.000 0.484 32 D N -0.598 119.873 120.400 0.117 0.000 2.424 32 D HA 0.083 4.721 4.640 -0.003 0.000 0.220 32 D C -0.481 175.870 176.300 0.086 0.000 1.150 32 D CA -0.240 53.828 54.000 0.113 0.000 0.831 32 D CB -0.213 40.631 40.800 0.072 0.000 0.981 32 D HN 0.392 nan 8.370 nan 0.000 0.500 33 D N 0.530 120.980 120.400 0.083 0.000 2.362 33 D HA 0.130 4.768 4.640 -0.003 0.000 0.238 33 D C 0.429 176.733 176.300 0.006 0.000 1.212 33 D CA -0.194 53.828 54.000 0.037 0.000 0.902 33 D CB 0.945 41.766 40.800 0.035 0.000 1.180 33 D HN 0.041 nan 8.370 nan 0.000 0.445 34 L N 2.175 123.376 121.223 -0.037 0.000 2.540 34 L HA 0.010 4.348 4.340 -0.003 0.000 0.276 34 L C -1.337 175.495 176.870 -0.064 0.000 1.212 34 L CA -0.872 53.921 54.840 -0.078 0.000 0.893 34 L CB 0.368 42.316 42.059 -0.186 0.000 1.138 34 L HN 0.363 nan 8.230 nan 0.000 0.491 35 P HA -0.212 nan 4.420 nan 0.000 0.216 35 P C 1.005 178.248 177.300 -0.094 0.000 1.157 35 P CA 1.206 64.297 63.100 -0.016 0.000 0.880 35 P CB 0.267 32.127 31.700 0.268 0.000 0.791 36 E N -0.704 119.484 120.200 -0.021 0.000 2.160 36 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 36 E C 1.916 178.477 176.600 -0.066 0.000 0.991 36 E CA 1.116 57.502 56.400 -0.024 0.000 0.810 36 E CB -0.725 28.977 29.700 0.004 0.000 0.742 36 E HN 0.333 nan 8.360 nan 0.000 0.466 37 E N 0.474 120.624 120.200 -0.084 0.000 2.204 37 E HA -0.096 4.252 4.350 -0.003 0.000 0.194 37 E C 1.532 178.061 176.600 -0.119 0.000 0.989 37 E CA 0.635 56.989 56.400 -0.078 0.000 0.824 37 E CB -0.174 29.492 29.700 -0.058 0.000 0.756 37 E HN 0.287 nan 8.360 nan 0.000 0.477 38 L N 0.591 121.689 121.223 -0.208 0.000 2.265 38 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 38 L C 1.714 178.449 176.870 -0.225 0.000 1.117 38 L CA 0.643 55.304 54.840 -0.297 0.000 0.782 38 L CB -0.552 41.156 42.059 -0.586 0.000 0.914 38 L HN 0.175 nan 8.230 nan 0.000 0.441 39 N N 0.318 118.925 118.700 -0.154 0.000 2.364 39 N HA -0.110 4.628 4.740 -0.003 0.000 0.183 39 N C 1.763 177.229 175.510 -0.074 0.000 1.022 39 N CA 1.333 54.328 53.050 -0.093 0.000 0.883 39 N CB 0.153 38.611 38.487 -0.048 0.000 0.965 39 N HN 0.452 nan 8.380 nan 0.000 0.438 40 I N 0.581 121.107 120.570 -0.073 0.000 2.947 40 I HA -0.086 4.082 4.170 -0.003 0.000 0.263 40 I C 2.123 178.206 176.117 -0.058 0.000 1.130 40 I CA 0.386 61.655 61.300 -0.052 0.000 1.448 40 I CB 0.104 38.083 38.000 -0.035 0.000 1.222 40 I HN 0.067 nan 8.210 nan 0.000 0.453 41 K N 1.824 122.182 120.400 -0.069 0.000 2.305 41 K HA 0.200 4.518 4.320 -0.003 0.000 0.199 41 K C 0.727 177.277 176.600 -0.084 0.000 1.047 41 K CA 1.047 57.303 56.287 -0.052 0.000 0.976 41 K CB 0.292 32.779 32.500 -0.021 0.000 0.765 41 K HN 0.146 nan 8.250 nan 0.000 0.474 42 A N 1.770 124.485 122.820 -0.176 0.000 3.474 42 A HA 0.274 4.592 4.320 -0.003 0.000 0.251 42 A C -2.280 175.137 177.584 -0.279 0.000 1.062 42 A CA -0.966 50.909 52.037 -0.270 0.000 0.945 42 A CB 0.759 19.422 19.000 -0.561 0.000 1.296 42 A HN 0.073 nan 8.150 nan 0.000 0.592 43 P HA -0.197 nan 4.420 nan 0.000 0.219 43 P C 0.852 178.081 177.300 -0.118 0.000 1.146 43 P CA 1.611 64.635 63.100 -0.126 0.000 0.808 43 P CB 0.089 31.748 31.700 -0.069 0.000 0.779 44 D N 0.342 120.666 120.400 -0.126 0.000 2.144 44 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 44 D C 1.839 178.047 176.300 -0.153 0.000 0.984 44 D CA 1.000 54.938 54.000 -0.103 0.000 0.834 44 D CB -1.183 39.572 40.800 -0.075 0.000 0.955 44 D HN 0.088 nan 8.370 nan 0.000 0.465 45 V N 1.025 120.774 119.914 -0.276 0.000 2.427 45 V HA -0.190 3.927 4.120 -0.003 0.000 0.248 45 V C 2.945 178.904 176.094 -0.225 0.000 1.051 45 V CA 1.072 63.161 62.300 -0.351 0.000 1.048 45 V CB -0.321 31.136 31.823 -0.609 0.000 0.666 45 V HN 0.106 nan 8.190 nan 0.000 0.456 46 V N -0.145 119.669 119.914 -0.167 0.000 2.358 46 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 46 V C 2.373 178.452 176.094 -0.025 0.000 1.047 46 V CA 1.933 64.221 62.300 -0.022 0.000 1.035 46 V CB -0.606 31.191 31.823 -0.044 0.000 0.658 46 V HN 0.509 nan 8.190 nan 0.000 0.452 47 L N 0.239 121.471 121.223 0.014 0.000 2.046 47 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 47 L C 2.383 179.272 176.870 0.031 0.000 1.077 47 L CA 1.971 56.862 54.840 0.086 0.000 0.747 47 L CB -0.708 41.376 42.059 0.041 0.000 0.896 47 L HN 0.202 nan 8.230 nan 0.000 0.432 48 K N -1.214 119.147 120.400 -0.065 0.000 2.057 48 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 48 K C 1.928 178.439 176.600 -0.149 0.000 1.049 48 K CA 1.571 57.802 56.287 -0.093 0.000 0.931 48 K CB -0.273 32.145 32.500 -0.136 0.000 0.714 48 K HN 0.265 nan 8.250 nan 0.000 0.440 49 V N 1.042 120.805 119.914 -0.252 0.000 2.358 49 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 49 V C 2.156 178.141 176.094 -0.182 0.000 1.047 49 V CA 1.629 63.731 62.300 -0.331 0.000 1.035 49 V CB -0.601 30.980 31.823 -0.403 0.000 0.658 49 V HN 0.344 nan 8.190 nan 0.000 0.452 50 H N 0.606 119.753 119.070 0.128 0.000 2.319 50 H HA -0.095 4.459 4.556 -0.003 0.000 0.299 50 H C 2.563 177.933 175.328 0.070 0.000 1.092 50 H CA 1.736 57.913 56.048 0.214 0.000 1.302 50 H CB -0.227 29.637 29.762 0.170 0.000 1.373 50 H HN 0.365 nan 8.280 nan 0.000 0.497 51 R N 0.546 121.126 120.500 0.133 0.000 2.127 51 R HA -0.114 4.223 4.340 -0.003 0.000 0.238 51 R C 2.608 178.896 176.300 -0.019 0.000 1.134 51 R CA 1.385 57.516 56.100 0.052 0.000 0.975 51 R CB -0.197 30.121 30.300 0.029 0.000 0.865 51 R HN 0.367 nan 8.270 nan 0.000 0.447 52 S N -0.244 115.379 115.700 -0.127 0.000 2.399 52 S HA -0.169 4.299 4.470 -0.003 0.000 0.231 52 S C 1.823 176.267 174.600 -0.260 0.000 1.022 52 S CA 0.922 58.979 58.200 -0.238 0.000 0.983 52 S CB -0.397 62.578 63.200 -0.375 0.000 0.803 52 S HN 0.430 nan 8.310 nan 0.000 0.480 53 Y N 0.575 120.864 120.300 -0.018 0.000 2.314 53 Y HA 0.202 4.750 4.550 -0.003 0.000 0.294 53 Y C 2.493 178.392 175.900 -0.002 0.000 1.119 53 Y CA 0.099 58.184 58.100 -0.025 0.000 1.179 53 Y CB -0.063 38.386 38.460 -0.019 0.000 1.025 53 Y HN 0.228 nan 8.280 nan 0.000 0.541 54 I N 0.736 121.396 120.570 0.150 0.000 2.226 54 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 54 I C 1.741 177.885 176.117 0.046 0.000 1.100 54 I CA 1.721 63.070 61.300 0.082 0.000 1.374 54 I CB -0.993 37.043 38.000 0.060 0.000 1.057 54 I HN 0.357 nan 8.210 nan 0.000 0.413 55 E N 0.110 120.326 120.200 0.027 0.000 2.418 55 E HA -0.071 4.277 4.350 -0.003 0.000 0.197 55 E C 1.802 178.406 176.600 0.007 0.000 1.026 55 E CA 0.539 56.943 56.400 0.007 0.000 0.862 55 E CB 0.054 29.749 29.700 -0.008 0.000 0.799 55 E HN 0.309 nan 8.360 nan 0.000 0.518 56 S N -0.800 114.915 115.700 0.026 0.000 2.575 56 S HA 0.156 4.624 4.470 -0.003 0.000 0.215 56 S C 1.278 175.899 174.600 0.035 0.000 0.966 56 S CA 0.468 58.684 58.200 0.026 0.000 0.911 56 S CB 0.951 64.181 63.200 0.050 0.000 0.780 56 S HN 0.494 nan 8.310 nan 0.000 0.514 57 G N 1.207 110.031 108.800 0.039 0.000 2.184 57 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.206 57 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.206 57 G C 0.124 175.045 174.900 0.034 0.000 0.995 57 G CA -0.138 44.980 45.100 0.030 0.000 0.651 57 G HN 0.424 nan 8.290 nan 0.000 0.511 58 S N 1.043 116.775 115.700 0.053 0.000 2.552 58 S HA 0.272 4.740 4.470 -0.003 0.000 0.289 58 S C 0.903 175.495 174.600 -0.014 0.000 1.304 58 S CA 0.301 58.518 58.200 0.029 0.000 1.063 58 S CB 0.973 64.199 63.200 0.044 0.000 0.848 58 S HN 0.312 nan 8.310 nan 0.000 0.499 59 D N 0.885 121.256 120.400 -0.048 0.000 2.327 59 D HA 0.105 4.743 4.640 -0.003 0.000 0.205 59 D C 0.040 176.241 176.300 -0.166 0.000 0.989 59 D CA 0.761 54.708 54.000 -0.089 0.000 0.873 59 D CB 0.403 41.151 40.800 -0.087 0.000 0.955 59 D HN 0.247 nan 8.370 nan 0.000 0.515 60 V N 1.860 121.655 119.914 -0.198 0.000 2.888 60 V HA 0.422 4.540 4.120 -0.003 0.000 0.309 60 V C -0.170 175.790 176.094 -0.224 0.000 1.114 60 V CA -1.042 61.045 62.300 -0.355 0.000 0.940 60 V CB 2.645 34.117 31.823 -0.585 0.000 1.021 60 V HN -0.038 nan 8.190 nan 0.000 0.426 61 I N 1.392 121.837 120.570 -0.210 0.000 2.785 61 I HA 0.723 4.890 4.170 -0.003 0.000 0.302 61 I C -1.062 175.017 176.117 -0.064 0.000 1.069 61 I CA -1.005 60.270 61.300 -0.041 0.000 1.045 61 I CB 2.197 40.234 38.000 0.062 0.000 1.236 61 I HN 0.374 nan 8.210 nan 0.000 0.429 62 L N 2.955 124.205 121.223 0.045 0.000 2.325 62 L HA 0.468 4.806 4.340 -0.003 0.000 0.279 62 L C 0.635 177.470 176.870 -0.059 0.000 1.054 62 L CA -0.713 54.132 54.840 0.007 0.000 0.804 62 L CB 1.888 43.965 42.059 0.029 0.000 1.200 62 L HN 0.788 nan 8.230 nan 0.000 0.436 63 T N -1.500 113.031 114.554 -0.039 0.000 2.898 63 T HA 0.031 4.379 4.350 -0.003 0.000 0.301 63 T C 0.383 175.055 174.700 -0.048 0.000 1.049 63 T CA -0.668 61.418 62.100 -0.024 0.000 1.095 63 T CB 0.609 69.471 68.868 -0.011 0.000 0.976 63 T HN 0.510 nan 8.240 nan 0.000 0.539 64 N N 1.337 120.034 118.700 -0.005 0.000 3.254 64 N HA 0.134 4.872 4.740 -0.003 0.000 0.308 64 N C 0.646 176.187 175.510 0.051 0.000 1.281 64 N CA -0.217 52.821 53.050 -0.020 0.000 1.212 64 N CB -0.562 37.947 38.487 0.036 0.000 1.478 64 N HN 0.832 nan 8.380 nan 0.000 0.548 65 T N -2.766 111.829 114.554 0.069 0.000 3.275 65 T HA 0.091 4.439 4.350 -0.003 0.000 0.298 65 T C 1.177 175.952 174.700 0.125 0.000 0.988 65 T CA -0.543 61.606 62.100 0.082 0.000 0.936 65 T CB -1.013 67.882 68.868 0.045 0.000 1.159 65 T HN 0.205 nan 8.240 nan 0.000 0.519 66 F N 3.198 123.168 119.950 0.034 0.000 2.087 66 F HA 0.054 4.579 4.527 -0.004 0.000 0.299 66 F C 2.000 177.845 175.800 0.076 0.000 1.100 66 F CA 2.034 60.068 58.000 0.058 0.000 1.226 66 F CB -0.284 38.749 39.000 0.056 0.000 0.983 66 F HN 0.376 nan 8.300 nan 0.000 0.479 67 G N -0.867 107.979 108.800 0.076 0.000 3.434 67 G HA2 0.352 4.310 3.960 -0.003 0.000 0.258 67 G HA3 0.352 4.310 3.960 -0.003 0.000 0.258 67 G C 0.331 175.236 174.900 0.008 0.000 1.128 67 G CA 0.227 45.316 45.100 -0.019 0.000 0.792 67 G HN 0.516 nan 8.290 nan 0.000 0.539 68 A N 1.529 124.360 122.820 0.018 0.000 3.118 68 A HA 0.565 4.883 4.320 -0.003 0.000 0.256 68 A C 0.821 178.419 177.584 0.024 0.000 1.667 68 A CA 0.086 52.138 52.037 0.026 0.000 1.338 68 A CB -0.797 18.223 19.000 0.033 0.000 1.127 68 A HN 0.383 nan 8.150 nan 0.000 0.634 69 T N -2.360 112.196 114.554 0.003 0.000 2.916 69 T HA 0.631 4.979 4.350 -0.003 0.000 0.292 69 T C 0.234 174.905 174.700 -0.048 0.000 1.055 69 T CA -0.919 61.163 62.100 -0.030 0.000 1.009 69 T CB 1.253 70.063 68.868 -0.098 0.000 1.118 69 T HN 0.527 nan 8.240 nan 0.000 0.497 73 L N 1.563 122.828 121.223 0.069 0.000 2.131 73 L HA -0.028 4.310 4.340 -0.003 0.000 0.210 73 L C 2.428 179.342 176.870 0.072 0.000 1.092 73 L CA 1.628 56.530 54.840 0.103 0.000 0.759 73 L CB -0.303 41.785 42.059 0.049 0.000 0.903 73 L HN 0.234 nan 8.230 nan 0.000 0.435 74 R N 0.925 121.431 120.500 0.010 0.000 2.105 74 R HA -0.184 4.154 4.340 -0.003 0.000 0.239 74 R C 1.998 178.264 176.300 -0.057 0.000 1.135 74 R CA 1.383 57.471 56.100 -0.022 0.000 0.967 74 R CB 0.003 30.278 30.300 -0.041 0.000 0.861 74 R HN 0.309 nan 8.270 nan 0.000 0.442 75 K N -0.877 119.453 120.400 -0.115 0.000 2.515 75 K HA -0.079 4.239 4.320 -0.003 0.000 0.196 75 K C 0.578 176.896 176.600 -0.471 0.000 1.038 75 K CA 0.677 56.797 56.287 -0.279 0.000 0.967 75 K CB 0.132 32.423 32.500 -0.349 0.000 0.780 75 K HN 0.396 nan 8.250 nan 0.000 0.483 76 H N -1.057 118.015 119.070 0.003 0.000 2.785 76 H HA 0.150 4.704 4.556 -0.003 0.000 0.268 76 H C 0.775 176.106 175.328 0.005 0.000 1.153 76 H CA 0.425 56.479 56.048 0.009 0.000 1.111 76 H CB 1.173 30.945 29.762 0.016 0.000 1.633 76 H HN 0.324 nan 8.280 nan 0.000 0.576 77 G N 1.781 110.617 108.800 0.059 0.000 2.198 77 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 77 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 77 G C 0.580 175.507 174.900 0.045 0.000 1.025 77 G CA 0.495 45.618 45.100 0.039 0.000 0.769 77 G HN 0.439 nan 8.290 nan 0.000 0.507 78 L N -0.733 120.525 121.223 0.058 0.000 3.069 78 L HA 0.324 4.662 4.340 -0.003 0.000 0.271 78 L C 1.920 178.806 176.870 0.027 0.000 1.201 78 L CA 0.375 55.241 54.840 0.043 0.000 1.015 78 L CB 0.451 42.542 42.059 0.054 0.000 1.371 78 L HN 0.370 nan 8.230 nan 0.000 0.574 79 E N 1.530 121.740 120.200 0.018 0.000 2.160 79 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 79 E C 1.230 177.830 176.600 0.001 0.000 0.991 79 E CA 1.800 58.202 56.400 0.004 0.000 0.810 79 E CB 0.251 29.946 29.700 -0.009 0.000 0.742 79 E HN 0.590 nan 8.360 nan 0.000 0.466 80 D N -0.359 120.042 120.400 0.002 0.000 2.363 80 D HA -0.105 4.533 4.640 -0.003 0.000 0.226 80 D C 0.879 177.180 176.300 0.002 0.000 1.020 80 D CA 0.396 54.396 54.000 0.000 0.000 0.892 80 D CB 0.121 40.921 40.800 -0.000 0.000 0.900 80 D HN 0.015 nan 8.370 nan 0.000 0.531 81 K N 0.042 120.444 120.400 0.004 0.000 2.373 81 K HA 0.156 4.474 4.320 -0.003 0.000 0.202 81 K C 1.617 178.219 176.600 0.003 0.000 1.025 81 K CA -0.347 55.942 56.287 0.003 0.000 1.115 81 K CB 0.372 32.874 32.500 0.003 0.000 0.858 81 K HN 0.137 nan 8.250 nan 0.000 0.525 82 L N 1.973 123.198 121.223 0.003 0.000 1.997 82 L HA -0.279 4.059 4.340 -0.003 0.000 0.216 82 L C 1.768 178.641 176.870 0.004 0.000 1.074 82 L CA 2.227 57.069 54.840 0.004 0.000 0.763 82 L CB -0.455 41.604 42.059 0.001 0.000 0.890 82 L HN 0.186 nan 8.230 nan 0.000 0.434 83 D N -0.829 119.573 120.400 0.003 0.000 2.078 83 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 83 D C -0.660 175.642 176.300 0.002 0.000 0.990 83 D CA 1.949 55.951 54.000 0.003 0.000 0.827 83 D CB -0.683 40.119 40.800 0.003 0.000 0.975 83 D HN 0.349 nan 8.370 nan 0.000 0.451 84 P HA -0.118 nan 4.420 nan 0.000 0.217 84 P C 1.672 178.969 177.300 -0.005 0.000 1.150 84 P CA 1.025 64.123 63.100 -0.003 0.000 0.832 84 P CB -0.056 31.641 31.700 -0.005 0.000 0.787 85 I N -0.589 119.979 120.570 -0.004 0.000 2.163 85 I HA -0.211 3.957 4.170 -0.003 0.000 0.243 85 I C 2.473 178.591 176.117 0.002 0.000 1.085 85 I CA 1.477 62.774 61.300 -0.005 0.000 1.347 85 I CB -0.592 37.407 38.000 -0.002 0.000 1.044 85 I HN -0.177 nan 8.210 nan 0.000 0.408 86 V N 0.438 120.356 119.914 0.006 0.000 2.323 86 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 86 V C 2.498 178.596 176.094 0.006 0.000 1.041 86 V CA 1.585 63.891 62.300 0.010 0.000 1.025 86 V CB -0.732 31.099 31.823 0.014 0.000 0.656 86 V HN 0.333 nan 8.190 nan 0.000 0.451 87 R N 0.347 120.850 120.500 0.004 0.000 2.073 87 R HA -0.159 4.178 4.340 -0.003 0.000 0.234 87 R C 2.281 178.580 176.300 -0.001 0.000 1.134 87 R CA 1.792 57.893 56.100 0.001 0.000 0.952 87 R CB -0.462 29.838 30.300 0.001 0.000 0.850 87 R HN 0.493 nan 8.270 nan 0.000 0.433 88 N N 0.698 119.397 118.700 -0.002 0.000 2.120 88 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 88 N C 1.624 177.137 175.510 0.005 0.000 1.024 88 N CA 1.544 54.592 53.050 -0.003 0.000 0.852 88 N CB -0.406 38.075 38.487 -0.010 0.000 1.003 88 N HN 0.228 nan 8.380 nan 0.000 0.424 89 A N 0.438 123.265 122.820 0.010 0.000 1.902 89 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 89 A C 2.441 180.032 177.584 0.013 0.000 1.181 89 A CA 1.443 53.498 52.037 0.031 0.000 0.623 89 A CB -0.766 18.254 19.000 0.032 0.000 0.818 89 A HN 0.117 nan 8.150 nan 0.000 0.443 90 V N -0.076 119.835 119.914 -0.004 0.000 2.358 90 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 90 V C 2.605 178.680 176.094 -0.033 0.000 1.047 90 V CA 2.155 64.441 62.300 -0.023 0.000 1.035 90 V CB -0.843 30.972 31.823 -0.012 0.000 0.658 90 V HN 0.529 nan 8.190 nan 0.000 0.452 91 R N -0.174 120.316 120.500 -0.017 0.000 2.081 91 R HA -0.092 4.246 4.340 -0.003 0.000 0.235 91 R C 2.247 178.536 176.300 -0.019 0.000 1.131 91 R CA 1.667 57.757 56.100 -0.017 0.000 0.960 91 R CB -0.456 29.839 30.300 -0.009 0.000 0.856 91 R HN 0.430 nan 8.270 nan 0.000 0.436 92 I N 0.619 121.187 120.570 -0.003 0.000 2.179 92 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 92 I C 2.634 178.737 176.117 -0.024 0.000 1.088 92 I CA 1.288 62.603 61.300 0.026 0.000 1.357 92 I CB -0.407 37.644 38.000 0.086 0.000 1.051 92 I HN 0.195 nan 8.210 nan 0.000 0.409 93 A N 0.621 123.353 122.820 -0.147 0.000 1.902 93 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 93 A C 2.413 179.857 177.584 -0.233 0.000 1.181 93 A CA 1.334 53.103 52.037 -0.447 0.000 0.623 93 A CB -0.495 18.205 19.000 -0.501 0.000 0.818 93 A HN 0.259 nan 8.150 nan 0.000 0.443 94 R N -0.784 119.640 120.500 -0.127 0.000 2.096 94 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 94 R C 2.435 178.699 176.300 -0.060 0.000 1.127 94 R CA 1.493 57.544 56.100 -0.082 0.000 0.968 94 R CB -0.434 29.835 30.300 -0.051 0.000 0.861 94 R HN 0.658 nan 8.270 nan 0.000 0.440 95 R N 0.509 120.982 120.500 -0.045 0.000 2.081 95 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 95 R C 2.088 178.377 176.300 -0.018 0.000 1.131 95 R CA 1.544 57.630 56.100 -0.022 0.000 0.960 95 R CB -0.189 30.107 30.300 -0.007 0.000 0.856 95 R HN 0.174 nan 8.270 nan 0.000 0.436 96 A N 0.527 123.334 122.820 -0.021 0.000 1.930 96 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 96 A C 2.280 179.855 177.584 -0.017 0.000 1.175 96 A CA 1.468 53.508 52.037 0.004 0.000 0.627 96 A CB -0.568 18.467 19.000 0.058 0.000 0.815 96 A HN 0.534 nan 8.150 nan 0.000 0.443 97 A N -1.483 121.303 122.820 -0.056 0.000 1.968 97 A HA 0.372 4.690 4.320 -0.003 0.000 0.217 97 A C 2.163 179.722 177.584 -0.042 0.000 1.169 97 A CA 1.653 53.656 52.037 -0.057 0.000 0.638 97 A CB -1.145 17.799 19.000 -0.094 0.000 0.812 97 A HN 1.914 nan 8.150 nan 0.000 0.446 98 G N 0.389 109.167 108.800 -0.036 0.000 2.574 98 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.301 98 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.301 98 G C 0.767 175.646 174.900 -0.034 0.000 1.166 98 G CA 0.812 45.895 45.100 -0.028 0.000 0.971 98 G HN 0.997 nan 8.290 nan 0.000 0.542 99 E N 1.623 121.803 120.200 -0.034 0.000 2.474 99 E HA 0.189 4.537 4.350 -0.003 0.000 0.195 99 E C 0.731 177.300 176.600 -0.052 0.000 1.039 99 E CA 0.283 56.661 56.400 -0.037 0.000 0.881 99 E CB 0.122 29.805 29.700 -0.029 0.000 0.970 99 E HN 0.426 nan 8.360 nan 0.000 0.486 100 K N 0.995 121.359 120.400 -0.061 0.000 2.149 100 K HA 0.325 4.643 4.320 -0.003 0.000 0.245 100 K C 0.609 177.138 176.600 -0.119 0.000 1.024 100 K CA -0.496 55.739 56.287 -0.086 0.000 0.899 100 K CB 0.613 33.066 32.500 -0.079 0.000 1.038 100 K HN 0.111 nan 8.250 nan 0.000 0.496 101 L N 0.957 122.070 121.223 -0.183 0.000 2.371 101 L HA 0.259 4.597 4.340 -0.003 0.000 0.272 101 L C -0.103 176.593 176.870 -0.290 0.000 1.124 101 L CA -0.841 53.853 54.840 -0.244 0.000 0.816 101 L CB 0.978 42.801 42.059 -0.393 0.000 1.129 101 L HN 0.066 nan 8.230 nan 0.000 0.448 102 V N 3.597 123.402 119.914 -0.182 0.000 2.409 102 V HA 0.402 4.520 4.120 -0.003 0.000 0.291 102 V C -0.324 175.808 176.094 0.063 0.000 1.020 102 V CA -0.317 61.905 62.300 -0.129 0.000 0.848 102 V CB 1.435 33.205 31.823 -0.088 0.000 0.990 102 V HN 0.441 nan 8.190 nan 0.000 0.430 103 F N 2.341 122.251 119.950 -0.067 0.000 2.436 103 F HA 0.606 5.131 4.527 -0.003 0.000 0.340 103 F C 1.153 176.907 175.800 -0.078 0.000 1.113 103 F CA -0.999 56.964 58.000 -0.062 0.000 1.022 103 F CB 1.897 40.867 39.000 -0.051 0.000 1.128 103 F HN 0.604 nan 8.300 nan 0.000 0.466 104 G N 1.819 110.675 108.800 0.094 0.000 2.378 104 G HA2 0.159 4.117 3.960 -0.003 0.000 0.255 104 G HA3 0.159 4.117 3.960 -0.003 0.000 0.255 104 G C -1.330 173.536 174.900 -0.057 0.000 1.270 104 G CA -0.207 44.889 45.100 -0.007 0.000 0.876 104 G HN 0.606 nan 8.290 nan 0.000 0.521 105 D N 1.445 121.831 120.400 -0.023 0.000 2.303 105 D HA 0.459 5.097 4.640 -0.003 0.000 0.236 105 D C -0.218 176.087 176.300 0.010 0.000 1.068 105 D CA -0.417 53.584 54.000 0.003 0.000 0.830 105 D CB 0.800 41.649 40.800 0.080 0.000 1.109 105 D HN 0.202 nan 8.370 nan 0.000 0.496 106 I N 3.132 123.678 120.570 -0.040 0.000 2.466 106 I HA 0.526 4.694 4.170 -0.003 0.000 0.289 106 I C 0.816 177.027 176.117 0.157 0.000 1.026 106 I CA -0.870 60.466 61.300 0.061 0.000 1.078 106 I CB 2.186 40.264 38.000 0.130 0.000 1.249 106 I HN 0.392 nan 8.210 nan 0.000 0.429 107 G N 6.056 114.687 108.800 -0.282 0.000 2.552 107 G HA2 0.686 4.644 3.960 -0.003 0.000 0.318 107 G HA3 0.686 4.644 3.960 -0.003 0.000 0.318 107 G C -2.815 171.757 174.900 -0.546 0.000 1.240 107 G CA -1.367 43.274 45.100 -0.765 0.000 1.002 107 G HN 0.301 nan 8.290 nan 0.000 0.493 108 P HA 0.123 nan 4.420 nan 0.000 0.274 108 P C 0.816 177.950 177.300 -0.277 0.000 1.256 108 P CA 0.096 62.718 63.100 -0.796 0.000 0.795 108 P CB 1.115 32.174 31.700 -1.069 0.000 1.038 109 T N -4.435 110.073 114.554 -0.077 0.000 3.067 109 T HA 0.187 4.535 4.350 -0.003 0.000 0.261 109 T C 1.420 176.118 174.700 -0.003 0.000 1.110 109 T CA 0.833 62.927 62.100 -0.009 0.000 1.113 109 T CB -1.073 67.850 68.868 0.092 0.000 0.917 109 T HN 0.708 nan 8.240 nan 0.000 0.499 110 G N 0.963 109.751 108.800 -0.021 0.000 2.179 110 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.260 110 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.260 110 G C -0.209 174.712 174.900 0.035 0.000 0.977 110 G CA 0.019 45.121 45.100 0.004 0.000 0.641 110 G HN 0.580 nan 8.290 nan 0.000 0.533 111 E N 0.211 120.468 120.200 0.096 0.000 2.151 111 E HA 0.590 4.938 4.350 -0.003 0.000 0.275 111 E C 0.565 177.308 176.600 0.238 0.000 0.936 111 E CA -0.575 55.909 56.400 0.141 0.000 0.777 111 E CB 1.542 31.327 29.700 0.141 0.000 1.108 111 E HN 0.373 nan 8.360 nan 0.000 0.401 112 L N 4.646 125.955 121.223 0.142 0.000 2.418 112 L HA 0.300 4.638 4.340 -0.003 0.000 0.265 112 L C -1.891 175.105 176.870 0.210 0.000 1.143 112 L CA -1.731 53.183 54.840 0.123 0.000 0.809 112 L CB 0.444 42.503 42.059 0.000 0.000 1.124 112 L HN 0.214 nan 8.230 nan 0.000 0.456 113 P HA -0.049 nan 4.420 nan 0.000 0.275 113 P C -0.946 176.351 177.300 -0.004 0.000 1.228 113 P CA -0.248 63.009 63.100 0.262 0.000 0.786 113 P CB 0.418 32.245 31.700 0.212 0.000 0.927 114 Y N 5.720 125.991 120.300 -0.048 0.000 2.702 114 Y HA -0.011 4.537 4.550 -0.003 0.000 0.336 114 Y C -1.092 174.724 175.900 -0.140 0.000 1.235 114 Y CA -0.671 57.383 58.100 -0.077 0.000 1.492 114 Y CB 0.284 38.725 38.460 -0.031 0.000 1.308 114 Y HN 0.339 nan 8.280 nan 0.000 0.589 115 P HA 0.002 nan 4.420 nan 0.000 0.255 115 P C 0.806 177.820 177.300 -0.477 0.000 1.248 115 P CA 0.708 63.238 63.100 -0.950 0.000 0.807 115 P CB 0.267 31.502 31.700 -0.775 0.000 1.150 116 L N -1.158 119.852 121.223 -0.354 0.000 2.095 116 L HA 0.108 4.446 4.340 -0.003 0.000 0.204 116 L C 1.771 178.555 176.870 -0.143 0.000 1.080 116 L CA 1.368 56.076 54.840 -0.220 0.000 0.759 116 L CB -0.882 41.044 42.059 -0.222 0.000 0.914 116 L HN 0.082 nan 8.230 nan 0.000 0.439 117 G N -1.339 107.394 108.800 -0.110 0.000 3.119 117 G HA2 0.304 4.262 3.960 -0.003 0.000 0.206 117 G HA3 0.304 4.262 3.960 -0.003 0.000 0.206 117 G C 0.387 175.298 174.900 0.018 0.000 1.313 117 G CA 0.441 45.522 45.100 -0.031 0.000 1.010 117 G HN 0.117 nan 8.290 nan 0.000 0.578 118 S N -1.473 114.259 115.700 0.053 0.000 2.559 118 S HA 0.228 4.696 4.470 -0.003 0.000 0.226 118 S C 0.400 175.027 174.600 0.045 0.000 1.000 118 S CA -0.072 58.208 58.200 0.133 0.000 0.948 118 S CB 0.259 63.490 63.200 0.052 0.000 0.870 118 S HN 0.370 nan 8.310 nan 0.000 0.497 119 T N 3.379 117.899 114.554 -0.057 0.000 2.771 119 T HA 0.511 4.859 4.350 -0.003 0.000 0.291 119 T C -0.165 174.418 174.700 -0.194 0.000 0.954 119 T CA -0.419 61.500 62.100 -0.302 0.000 1.045 119 T CB 0.956 69.333 68.868 -0.818 0.000 0.917 119 T HN 0.260 nan 8.240 nan 0.000 0.484 120 L N 2.779 123.889 121.223 -0.189 0.000 2.399 120 L HA 0.370 4.708 4.340 -0.003 0.000 0.266 120 L C 1.578 178.486 176.870 0.063 0.000 1.114 120 L CA -0.764 54.061 54.840 -0.025 0.000 0.804 120 L CB 0.496 42.516 42.059 -0.065 0.000 1.146 120 L HN 0.630 nan 8.230 nan 0.000 0.451 121 F N 1.828 121.862 119.950 0.140 0.000 2.085 121 F HA -0.348 4.177 4.527 -0.003 0.000 0.299 121 F C 2.331 178.252 175.800 0.201 0.000 1.096 121 F CA 2.378 60.533 58.000 0.260 0.000 1.227 121 F CB -0.026 39.069 39.000 0.159 0.000 0.983 121 F HN 0.748 nan 8.300 nan 0.000 0.482 122 E N -0.260 120.033 120.200 0.156 0.000 2.118 122 E HA -0.311 4.037 4.350 -0.003 0.000 0.195 122 E C 2.105 178.693 176.600 -0.021 0.000 0.992 122 E CA 1.620 58.041 56.400 0.034 0.000 0.804 122 E CB -0.871 28.850 29.700 0.035 0.000 0.741 122 E HN 0.750 nan 8.360 nan 0.000 0.458 123 E N 0.198 120.343 120.200 -0.093 0.000 2.112 123 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 123 E C 1.793 178.304 176.600 -0.148 0.000 0.979 123 E CA 0.685 56.994 56.400 -0.151 0.000 0.814 123 E CB -0.179 29.369 29.700 -0.254 0.000 0.762 123 E HN 0.388 nan 8.360 nan 0.000 0.460 124 F N -0.263 119.620 119.950 -0.113 0.000 2.134 124 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 124 F C 2.324 178.070 175.800 -0.090 0.000 1.097 124 F CA 1.172 59.091 58.000 -0.134 0.000 1.264 124 F CB -0.336 38.673 39.000 0.016 0.000 1.001 124 F HN 0.174 nan 8.300 nan 0.000 0.479 125 Y N 1.316 121.559 120.300 -0.095 0.000 2.128 125 Y HA -0.305 4.243 4.550 -0.003 0.000 0.284 125 Y C 2.422 178.320 175.900 -0.003 0.000 1.154 125 Y CA 2.089 60.126 58.100 -0.104 0.000 1.149 125 Y CB -0.580 37.692 38.460 -0.313 0.000 0.976 125 Y HN 0.059 nan 8.280 nan 0.000 0.505 126 E N 0.483 120.820 120.200 0.229 0.000 2.110 126 E HA -0.232 4.115 4.350 -0.003 0.000 0.193 126 E C 1.974 178.558 176.600 -0.027 0.000 0.988 126 E CA 1.636 58.107 56.400 0.118 0.000 0.804 126 E CB -0.629 29.127 29.700 0.092 0.000 0.745 126 E HN 0.566 nan 8.360 nan 0.000 0.458 127 N N -0.729 117.902 118.700 -0.115 0.000 2.069 127 N HA -0.177 4.561 4.740 -0.003 0.000 0.191 127 N C 1.522 176.880 175.510 -0.253 0.000 1.031 127 N CA 1.919 54.822 53.050 -0.245 0.000 0.852 127 N CB -0.421 37.805 38.487 -0.435 0.000 1.018 127 N HN 0.245 nan 8.380 nan 0.000 0.423 128 F N 0.194 120.146 119.950 0.004 0.000 2.259 128 F HA 0.116 4.641 4.527 -0.003 0.000 0.298 128 F C 2.634 178.417 175.800 -0.027 0.000 1.088 128 F CA 0.491 58.502 58.000 0.019 0.000 1.358 128 F CB -0.239 38.755 39.000 -0.011 0.000 1.040 128 F HN 0.035 nan 8.300 nan 0.000 0.505 129 R N 1.109 121.621 120.500 0.020 0.000 2.091 129 R HA -0.204 4.134 4.340 -0.003 0.000 0.238 129 R C 1.852 178.163 176.300 0.018 0.000 1.136 129 R CA 2.051 58.123 56.100 -0.047 0.000 0.959 129 R CB -0.287 29.930 30.300 -0.138 0.000 0.856 129 R HN 0.341 nan 8.270 nan 0.000 0.437 130 E N -0.936 119.273 120.200 0.016 0.000 2.106 130 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 130 E C 1.851 178.471 176.600 0.032 0.000 0.984 130 E CA 1.688 58.099 56.400 0.018 0.000 0.806 130 E CB 0.025 29.726 29.700 0.000 0.000 0.750 130 E HN 0.360 nan 8.360 nan 0.000 0.458 131 T N 0.650 115.238 114.554 0.056 0.000 2.857 131 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 131 T C 2.085 176.825 174.700 0.066 0.000 1.048 131 T CA 0.703 62.843 62.100 0.067 0.000 1.139 131 T CB -0.049 68.884 68.868 0.108 0.000 0.874 131 T HN -0.030 nan 8.240 nan 0.000 0.455 132 V N 1.661 121.630 119.914 0.090 0.000 2.407 132 V HA -0.167 3.951 4.120 -0.003 0.000 0.248 132 V C 2.465 178.580 176.094 0.036 0.000 1.055 132 V CA 1.591 63.929 62.300 0.063 0.000 1.049 132 V CB -0.578 31.299 31.823 0.092 0.000 0.662 132 V HN 0.552 nan 8.190 nan 0.000 0.455 133 E N -0.024 120.197 120.200 0.035 0.000 2.097 133 E HA -0.168 4.180 4.350 -0.003 0.000 0.196 133 E C 1.004 177.617 176.600 0.022 0.000 1.000 133 E CA 0.982 57.398 56.400 0.026 0.000 0.804 133 E CB -0.135 29.580 29.700 0.025 0.000 0.740 133 E HN 0.535 nan 8.360 nan 0.000 0.454 137 E N 1.000 121.208 120.200 0.015 0.000 2.110 137 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 137 E C 1.583 178.189 176.600 0.010 0.000 0.988 137 E CA 1.440 57.848 56.400 0.013 0.000 0.804 137 E CB 0.070 29.778 29.700 0.012 0.000 0.745 137 E HN 0.538 nan 8.360 nan 0.000 0.458 138 E N -0.538 119.667 120.200 0.008 0.000 2.502 138 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 138 E C 0.846 177.448 176.600 0.004 0.000 1.062 138 E CA 0.594 56.996 56.400 0.004 0.000 0.867 138 E CB 0.812 30.513 29.700 0.002 0.000 0.888 138 E HN 0.358 nan 8.360 nan 0.000 0.510 139 G N 1.714 110.519 108.800 0.009 0.000 2.207 139 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.216 139 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.216 139 G C 0.477 175.388 174.900 0.018 0.000 1.053 139 G CA 0.244 45.352 45.100 0.012 0.000 0.764 139 G HN 0.225 nan 8.290 nan 0.000 0.495 140 V N -2.660 117.269 119.914 0.025 0.000 3.051 140 V HA 0.535 4.653 4.120 -0.003 0.000 0.306 140 V C 0.976 177.116 176.094 0.078 0.000 1.083 140 V CA 0.444 62.773 62.300 0.048 0.000 1.104 140 V CB 1.236 33.087 31.823 0.048 0.000 1.027 140 V HN 0.121 nan 8.190 nan 0.000 0.483 141 D N 1.878 122.363 120.400 0.142 0.000 2.339 141 D HA 0.386 5.024 4.640 -0.003 0.000 0.217 141 D C 0.659 177.106 176.300 0.246 0.000 1.050 141 D CA 1.314 55.423 54.000 0.181 0.000 0.856 141 D CB 0.869 41.771 40.800 0.169 0.000 0.922 141 D HN 1.075 nan 8.370 nan 0.000 0.518 142 G N 0.113 109.012 108.800 0.164 0.000 2.338 142 G HA2 0.410 4.368 3.960 -0.003 0.000 0.295 142 G HA3 0.410 4.368 3.960 -0.003 0.000 0.295 142 G C -1.831 172.944 174.900 -0.209 0.000 1.461 142 G CA -0.839 44.170 45.100 -0.152 0.000 0.817 142 G HN 0.025 nan 8.290 nan 0.000 0.556 143 I N 0.718 121.089 120.570 -0.331 0.000 2.533 143 I HA 0.543 4.711 4.170 -0.003 0.000 0.290 143 I C -0.714 175.110 176.117 -0.489 0.000 1.056 143 I CA -0.833 60.243 61.300 -0.373 0.000 1.057 143 I CB 2.250 40.019 38.000 -0.385 0.000 1.240 143 I HN 0.528 nan 8.210 nan 0.000 0.423 144 I N 5.780 126.077 120.570 -0.455 0.000 2.406 144 I HA 0.432 4.600 4.170 -0.003 0.000 0.290 144 I C -1.349 174.494 176.117 -0.457 0.000 0.999 144 I CA -0.476 60.592 61.300 -0.386 0.000 1.124 144 I CB 1.253 39.133 38.000 -0.199 0.000 1.289 144 I HN 0.377 nan 8.210 nan 0.000 0.441 145 F N 6.691 126.533 119.950 -0.180 0.000 2.335 145 F HA 0.382 4.907 4.527 -0.003 0.000 0.365 145 F C 0.482 176.297 175.800 0.025 0.000 1.122 145 F CA -0.397 57.524 58.000 -0.131 0.000 1.151 145 F CB 0.743 39.408 39.000 -0.559 0.000 1.282 145 F HN 0.414 nan 8.300 nan 0.000 0.513 146 E N 1.043 121.462 120.200 0.366 0.000 2.242 146 E HA 0.303 4.651 4.350 -0.003 0.000 0.275 146 E C 0.130 177.050 176.600 0.533 0.000 1.002 146 E CA -0.352 56.275 56.400 0.379 0.000 0.841 146 E CB 1.453 31.377 29.700 0.374 0.000 1.109 146 E HN 0.668 nan 8.360 nan 0.000 0.394 147 T N 0.644 115.437 114.554 0.398 0.000 4.252 147 T HA -0.227 4.121 4.350 -0.003 0.000 0.331 147 T C -0.178 174.586 174.700 0.107 0.000 0.771 147 T CA 0.512 62.763 62.100 0.252 0.000 1.939 147 T CB -1.795 67.287 68.868 0.358 0.000 1.907 147 T HN 0.294 nan 8.240 nan 0.000 0.892 148 F N 1.104 121.014 119.950 -0.066 0.000 2.429 148 F HA 0.490 5.015 4.527 -0.004 0.000 0.348 148 F C 1.567 177.214 175.800 -0.255 0.000 1.109 148 F CA -0.347 57.554 58.000 -0.165 0.000 1.232 148 F CB 1.413 40.267 39.000 -0.245 0.000 1.157 148 F HN 0.016 nan 8.300 nan 0.000 0.564 149 S N 0.155 115.788 115.700 -0.113 0.000 2.526 149 S HA 0.043 4.511 4.470 -0.003 0.000 0.220 149 S C -0.527 174.017 174.600 -0.093 0.000 1.017 149 S CA -0.136 57.979 58.200 -0.142 0.000 0.930 149 S CB -0.064 63.073 63.200 -0.106 0.000 0.856 149 S HN 0.704 nan 8.310 nan 0.000 0.497 150 D N 0.379 120.761 120.400 -0.029 0.000 2.896 150 D HA 0.329 4.967 4.640 -0.003 0.000 0.241 150 D C 1.108 177.452 176.300 0.073 0.000 1.188 150 D CA -0.564 53.457 54.000 0.036 0.000 0.879 150 D CB 1.019 41.850 40.800 0.053 0.000 1.553 150 D HN 0.106 nan 8.370 nan 0.000 0.515 151 I N 1.452 122.089 120.570 0.112 0.000 2.394 151 I HA -0.028 4.140 4.170 -0.003 0.000 0.251 151 I C 1.557 177.830 176.117 0.260 0.000 1.136 151 I CA 0.501 61.934 61.300 0.221 0.000 1.425 151 I CB -0.246 37.941 38.000 0.311 0.000 1.079 151 I HN 0.358 nan 8.210 nan 0.000 0.425 152 L N 1.466 122.820 121.223 0.219 0.000 2.072 152 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 152 L C 2.564 179.530 176.870 0.160 0.000 1.079 152 L CA 1.859 56.849 54.840 0.251 0.000 0.752 152 L CB -0.856 41.410 42.059 0.347 0.000 0.906 152 L HN 0.385 nan 8.230 nan 0.000 0.436 153 E N -0.875 119.287 120.200 -0.064 0.000 2.072 153 E HA -0.253 4.095 4.350 -0.003 0.000 0.191 153 E C 2.178 178.692 176.600 -0.144 0.000 0.985 153 E CA 1.339 57.520 56.400 -0.366 0.000 0.801 153 E CB -0.163 29.227 29.700 -0.517 0.000 0.750 153 E HN 0.420 nan 8.360 nan 0.000 0.452 154 L N 1.543 122.715 121.223 -0.085 0.000 2.093 154 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 154 L C 2.292 179.033 176.870 -0.215 0.000 1.085 154 L CA 1.847 56.371 54.840 -0.527 0.000 0.755 154 L CB -0.396 41.341 42.059 -0.535 0.000 0.904 154 L HN -0.021 nan 8.230 nan 0.000 0.435 155 K N -0.554 119.966 120.400 0.200 0.000 2.057 155 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 155 K C 1.981 178.703 176.600 0.203 0.000 1.049 155 K CA 1.293 57.716 56.287 0.228 0.000 0.931 155 K CB -0.224 32.398 32.500 0.202 0.000 0.714 155 K HN 0.430 nan 8.250 nan 0.000 0.440 156 A N 0.987 123.921 122.820 0.191 0.000 1.933 156 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 156 A C 2.311 179.803 177.584 -0.152 0.000 1.175 156 A CA 1.778 53.814 52.037 -0.002 0.000 0.628 156 A CB -0.759 18.073 19.000 -0.280 0.000 0.814 156 A HN 0.490 nan 8.150 nan 0.000 0.444 157 A N -0.005 122.462 122.820 -0.588 0.000 1.877 157 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 157 A C 2.354 179.351 177.584 -0.979 0.000 1.186 157 A CA 2.314 53.589 52.037 -1.269 0.000 0.620 157 A CB -1.282 16.142 19.000 -2.626 0.000 0.822 157 A HN 1.154 nan 8.150 nan 0.000 0.443 158 V N -1.895 117.559 119.914 -0.766 0.000 2.427 158 V HA -0.144 3.973 4.120 -0.003 0.000 0.248 158 V C 2.257 178.316 176.094 -0.057 0.000 1.051 158 V CA 1.824 63.946 62.300 -0.297 0.000 1.048 158 V CB -0.949 30.822 31.823 -0.086 0.000 0.666 158 V HN 0.438 nan 8.190 nan 0.000 0.456 159 L N 0.635 121.877 121.223 0.032 0.000 2.056 159 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 159 L C 3.064 179.998 176.870 0.106 0.000 1.078 159 L CA 1.574 56.537 54.840 0.206 0.000 0.749 159 L CB -0.880 41.468 42.059 0.482 0.000 0.901 159 L HN 0.432 nan 8.230 nan 0.000 0.433 160 A N 0.135 122.823 122.820 -0.220 0.000 1.902 160 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 160 A C 2.534 180.015 177.584 -0.173 0.000 1.181 160 A CA 1.752 53.426 52.037 -0.606 0.000 0.623 160 A CB -0.661 17.914 19.000 -0.708 0.000 0.818 160 A HN 0.402 nan 8.150 nan 0.000 0.443 161 A N -0.447 122.359 122.820 -0.024 0.000 1.877 161 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 161 A C 2.195 179.811 177.584 0.054 0.000 1.186 161 A CA 2.107 54.197 52.037 0.089 0.000 0.620 161 A CB -0.428 18.726 19.000 0.256 0.000 0.822 161 A HN 0.404 nan 8.150 nan 0.000 0.443 162 R N -0.052 120.479 120.500 0.053 0.000 2.115 162 R HA -0.072 4.266 4.340 -0.003 0.000 0.230 162 R C 2.003 178.339 176.300 0.060 0.000 1.111 162 R CA 1.603 57.733 56.100 0.049 0.000 0.976 162 R CB -0.447 29.881 30.300 0.046 0.000 0.870 162 R HN 0.523 nan 8.270 nan 0.000 0.445 163 E N -0.058 120.192 120.200 0.084 0.000 2.106 163 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 163 E C 1.741 178.386 176.600 0.075 0.000 0.984 163 E CA 1.128 57.596 56.400 0.114 0.000 0.806 163 E CB -0.054 29.772 29.700 0.210 0.000 0.750 163 E HN 0.185 nan 8.360 nan 0.000 0.458 164 V N -0.121 119.821 119.914 0.047 0.000 2.307 164 V HA -0.081 4.037 4.120 -0.003 0.000 0.245 164 V C 1.378 177.496 176.094 0.039 0.000 1.045 164 V CA 1.494 63.818 62.300 0.040 0.000 1.024 164 V CB -0.090 31.750 31.823 0.030 0.000 0.651 164 V HN 0.147 nan 8.190 nan 0.000 0.449 165 S N -1.533 114.189 115.700 0.037 0.000 2.677 165 S HA 0.476 4.944 4.470 -0.003 0.000 0.283 165 S C 0.244 174.862 174.600 0.031 0.000 1.159 165 S CA -0.783 57.437 58.200 0.033 0.000 1.001 165 S CB 1.434 64.651 63.200 0.030 0.000 1.032 165 S HN 0.229 nan 8.310 nan 0.000 0.487 166 R N 2.153 122.671 120.500 0.029 0.000 2.275 166 R HA 0.225 4.563 4.340 -0.003 0.000 0.199 166 R C 0.523 176.839 176.300 0.026 0.000 0.989 166 R CA 0.771 56.885 56.100 0.024 0.000 1.016 166 R CB -0.028 30.285 30.300 0.021 0.000 0.918 166 R HN 0.549 nan 8.270 nan 0.000 0.473 167 D N -0.782 119.638 120.400 0.033 0.000 2.367 167 D HA 0.024 4.662 4.640 -0.003 0.000 0.207 167 D C 0.094 176.429 176.300 0.058 0.000 1.034 167 D CA 0.121 54.147 54.000 0.045 0.000 0.861 167 D CB 0.369 41.196 40.800 0.044 0.000 0.943 167 D HN -0.044 nan 8.370 nan 0.000 0.515 168 V N 1.239 121.180 119.914 0.045 0.000 2.649 168 V HA 0.172 4.290 4.120 -0.003 0.000 0.292 168 V C -0.495 175.633 176.094 0.056 0.000 1.055 168 V CA -0.734 61.599 62.300 0.054 0.000 1.023 168 V CB 1.002 32.838 31.823 0.023 0.000 0.992 168 V HN -0.091 nan 8.190 nan 0.000 0.480 169 F N 7.068 126.974 119.950 -0.074 0.000 2.504 169 F HA 0.443 4.968 4.527 -0.003 0.000 0.369 169 F C -0.176 175.512 175.800 -0.186 0.000 1.082 169 F CA 0.038 57.974 58.000 -0.106 0.000 1.216 169 F CB 0.345 39.255 39.000 -0.151 0.000 1.108 169 F HN 0.357 nan 8.300 nan 0.000 0.554 170 L N 7.892 128.841 121.223 -0.458 0.000 2.362 170 L HA 0.535 4.873 4.340 -0.003 0.000 0.275 170 L C -0.776 175.908 176.870 -0.309 0.000 0.998 170 L CA -0.791 53.883 54.840 -0.278 0.000 0.820 170 L CB 1.985 43.978 42.059 -0.110 0.000 1.270 170 L HN 0.503 nan 8.230 nan 0.000 0.415 171 I N 2.511 122.978 120.570 -0.172 0.000 2.436 171 I HA 0.592 4.760 4.170 -0.003 0.000 0.289 171 I C -0.171 175.968 176.117 0.037 0.000 1.010 171 I CA -0.428 60.842 61.300 -0.050 0.000 1.098 171 I CB 2.141 40.122 38.000 -0.032 0.000 1.266 171 I HN 0.615 nan 8.210 nan 0.000 0.434 172 A N 6.008 128.912 122.820 0.139 0.000 2.318 172 A HA 0.710 5.028 4.320 -0.003 0.000 0.324 172 A C -0.943 176.864 177.584 0.372 0.000 1.170 172 A CA -0.288 51.832 52.037 0.139 0.000 0.810 172 A CB 0.531 19.557 19.000 0.043 0.000 1.198 172 A HN 0.860 nan 8.150 nan 0.000 0.484 176 F N 3.302 123.248 119.950 -0.008 0.000 2.546 176 F HA 0.532 5.057 4.527 -0.003 0.000 0.320 176 F C 0.656 176.466 175.800 0.017 0.000 1.076 176 F CA -0.742 57.259 58.000 0.002 0.000 0.928 176 F CB 1.564 40.574 39.000 0.016 0.000 1.189 176 F HN 0.667 nan 8.300 nan 0.000 0.465 177 D N -0.039 120.479 120.400 0.196 0.000 2.447 177 D HA 0.081 4.719 4.640 -0.003 0.000 0.265 177 D C 0.983 177.357 176.300 0.125 0.000 1.250 177 D CA -0.399 53.675 54.000 0.124 0.000 1.046 177 D CB 0.207 41.058 40.800 0.084 0.000 1.095 177 D HN 0.767 nan 8.370 nan 0.000 0.555 178 E N -0.354 119.895 120.200 0.083 0.000 2.209 178 E HA -0.284 4.064 4.350 -0.003 0.000 0.196 178 E C 1.141 177.777 176.600 0.061 0.000 0.993 178 E CA 1.180 57.619 56.400 0.065 0.000 0.819 178 E CB -0.474 29.254 29.700 0.046 0.000 0.745 178 E HN 0.611 nan 8.360 nan 0.000 0.477 179 K N 0.073 120.514 120.400 0.069 0.000 2.487 179 K HA 0.203 4.521 4.320 -0.003 0.000 0.192 179 K C 1.007 177.649 176.600 0.069 0.000 1.027 179 K CA 0.394 56.716 56.287 0.060 0.000 1.054 179 K CB 0.254 32.787 32.500 0.055 0.000 0.824 179 K HN 0.219 nan 8.250 nan 0.000 0.510 180 G N 1.849 110.708 108.800 0.099 0.000 2.182 180 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.248 180 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.248 180 G C -0.560 174.477 174.900 0.228 0.000 1.042 180 G CA -0.335 44.815 45.100 0.084 0.000 0.775 180 G HN 0.248 nan 8.290 nan 0.000 0.501 181 R N -0.006 120.678 120.500 0.306 0.000 2.750 181 R HA 0.689 5.027 4.340 -0.003 0.000 0.281 181 R C 0.585 177.012 176.300 0.213 0.000 0.972 181 R CA -0.023 56.259 56.100 0.303 0.000 0.912 181 R CB 1.619 32.008 30.300 0.149 0.000 1.187 181 R HN 0.595 nan 8.270 nan 0.000 0.464 182 S N 0.677 116.413 115.700 0.060 0.000 2.655 182 S HA 0.090 4.558 4.470 -0.003 0.000 0.265 182 S C 1.314 175.890 174.600 -0.041 0.000 1.240 182 S CA -0.664 57.437 58.200 -0.165 0.000 0.986 182 S CB 0.639 63.664 63.200 -0.291 0.000 0.985 182 S HN 0.585 nan 8.310 nan 0.000 0.562 183 L N 1.127 122.317 121.223 -0.054 0.000 2.081 183 L HA -0.057 4.281 4.340 -0.003 0.000 0.212 183 L C 2.290 179.178 176.870 0.029 0.000 1.080 183 L CA 2.621 57.457 54.840 -0.006 0.000 0.754 183 L CB -1.198 40.852 42.059 -0.016 0.000 0.893 183 L HN 1.040 nan 8.230 nan 0.000 0.433 184 T N -3.884 110.697 114.554 0.046 0.000 3.206 184 T HA 0.493 4.841 4.350 -0.003 0.000 0.253 184 T C 1.166 175.915 174.700 0.083 0.000 1.042 184 T CA 0.113 62.278 62.100 0.107 0.000 0.931 184 T CB -0.007 68.998 68.868 0.227 0.000 1.029 184 T HN 0.617 nan 8.240 nan 0.000 0.564 185 G N 0.871 109.706 108.800 0.058 0.000 2.163 185 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.213 185 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.213 185 G C 0.066 175.014 174.900 0.080 0.000 0.991 185 G CA -0.181 44.956 45.100 0.063 0.000 0.653 185 G HN 0.656 nan 8.290 nan 0.000 0.518 186 T N 2.188 116.795 114.554 0.088 0.000 2.832 186 T HA 0.497 4.845 4.350 -0.003 0.000 0.296 186 T C 0.284 175.166 174.700 0.303 0.000 0.968 186 T CA 0.488 62.678 62.100 0.150 0.000 1.107 186 T CB 1.503 70.443 68.868 0.120 0.000 0.916 186 T HN 0.572 nan 8.240 nan 0.000 0.517 187 D N 2.906 123.465 120.400 0.265 0.000 2.387 187 D HA 0.333 4.971 4.640 -0.003 0.000 0.255 187 D C -2.038 174.407 176.300 0.241 0.000 1.081 187 D CA -2.532 51.611 54.000 0.239 0.000 0.994 187 D CB 0.320 41.167 40.800 0.079 0.000 1.127 187 D HN 0.073 nan 8.370 nan 0.000 0.513 188 P HA -0.110 nan 4.420 nan 0.000 0.216 188 P C 1.191 178.526 177.300 0.059 0.000 1.150 188 P CA 2.377 65.424 63.100 -0.089 0.000 0.837 188 P CB -0.059 31.427 31.700 -0.357 0.000 0.786 189 A N -0.256 122.534 122.820 -0.050 0.000 1.902 189 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 189 A C 2.364 179.858 177.584 -0.151 0.000 1.181 189 A CA 2.025 53.913 52.037 -0.247 0.000 0.623 189 A CB -1.683 17.016 19.000 -0.500 0.000 0.818 189 A HN 0.145 nan 8.150 nan 0.000 0.443 190 N N -0.567 118.127 118.700 -0.009 0.000 2.084 190 N HA -0.179 4.559 4.740 -0.003 0.000 0.190 190 N C 1.514 177.159 175.510 0.224 0.000 1.030 190 N CA 1.816 54.910 53.050 0.074 0.000 0.849 190 N CB -0.571 37.983 38.487 0.111 0.000 1.012 190 N HN 0.372 nan 8.380 nan 0.000 0.423 191 F N 1.500 121.543 119.950 0.155 0.000 2.069 191 F HA -0.080 4.444 4.527 -0.004 0.000 0.298 191 F C 2.192 178.132 175.800 0.234 0.000 1.113 191 F CA 1.777 59.917 58.000 0.233 0.000 1.214 191 F CB -1.112 38.053 39.000 0.276 0.000 0.978 191 F HN 0.118 nan 8.300 nan 0.000 0.474 192 A N 0.736 123.497 122.820 -0.099 0.000 1.898 192 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 192 A C 2.431 179.972 177.584 -0.071 0.000 1.181 192 A CA 1.862 53.760 52.037 -0.231 0.000 0.620 192 A CB -1.242 17.696 19.000 -0.104 0.000 0.819 192 A HN 0.496 nan 8.150 nan 0.000 0.442 193 I N -0.396 120.155 120.570 -0.031 0.000 2.286 193 I HA -0.209 3.958 4.170 -0.003 0.000 0.248 193 I C 2.487 178.586 176.117 -0.030 0.000 1.115 193 I CA 1.685 62.960 61.300 -0.042 0.000 1.392 193 I CB -0.427 37.516 38.000 -0.096 0.000 1.065 193 I HN 0.269 nan 8.210 nan 0.000 0.418 194 T N 0.372 114.952 114.554 0.043 0.000 2.770 194 T HA -0.080 4.268 4.350 -0.003 0.000 0.263 194 T C 1.503 176.123 174.700 -0.133 0.000 1.039 194 T CA 1.414 63.512 62.100 -0.003 0.000 1.142 194 T CB -0.237 68.696 68.868 0.109 0.000 0.868 194 T HN 0.137 nan 8.240 nan 0.000 0.435 195 F N 1.101 121.017 119.950 -0.057 0.000 2.569 195 F HA 0.181 4.705 4.527 -0.004 0.000 0.295 195 F C 2.036 177.762 175.800 -0.123 0.000 1.115 195 F CA -0.088 57.864 58.000 -0.081 0.000 1.450 195 F CB -0.356 38.585 39.000 -0.099 0.000 1.107 195 F HN 0.121 nan 8.300 nan 0.000 0.563 196 D N 0.926 121.317 120.400 -0.015 0.000 2.182 196 D HA -0.226 4.411 4.640 -0.003 0.000 0.201 196 D C 1.876 178.141 176.300 -0.058 0.000 0.986 196 D CA 1.509 55.476 54.000 -0.056 0.000 0.847 196 D CB -0.132 40.628 40.800 -0.067 0.000 0.942 196 D HN 0.532 nan 8.370 nan 0.000 0.467 197 E N -0.362 119.795 120.200 -0.071 0.000 2.479 197 E HA 0.041 4.389 4.350 -0.003 0.000 0.193 197 E C 0.406 176.963 176.600 -0.072 0.000 1.049 197 E CA -0.185 56.171 56.400 -0.073 0.000 0.870 197 E CB 0.019 29.668 29.700 -0.084 0.000 0.944 197 E HN 0.321 nan 8.360 nan 0.000 0.492 198 L N 1.367 122.542 121.223 -0.080 0.000 2.439 198 L HA 0.167 4.505 4.340 -0.003 0.000 0.259 198 L C 0.538 177.382 176.870 -0.044 0.000 1.129 198 L CA -0.643 54.153 54.840 -0.074 0.000 0.803 198 L CB 0.631 42.632 42.059 -0.097 0.000 1.161 198 L HN -0.049 nan 8.230 nan 0.000 0.462 199 D N 1.733 122.108 120.400 -0.042 0.000 2.982 199 D HA 0.169 4.807 4.640 -0.003 0.000 0.238 199 D C -0.008 176.268 176.300 -0.041 0.000 1.168 199 D CA -0.040 53.936 54.000 -0.041 0.000 0.947 199 D CB -0.517 40.259 40.800 -0.041 0.000 1.147 199 D HN 0.314 nan 8.370 nan 0.000 0.450 200 I N -3.533 117.014 120.570 -0.039 0.000 3.062 200 I HA 0.437 4.605 4.170 -0.003 0.000 0.316 200 I C 0.507 176.536 176.117 -0.145 0.000 1.041 200 I CA -0.764 60.493 61.300 -0.070 0.000 1.069 200 I CB 1.506 39.507 38.000 0.001 0.000 1.300 200 I HN -0.271 nan 8.210 nan 0.000 0.518 201 D N 1.340 121.559 120.400 -0.301 0.000 2.380 201 D HA 0.314 4.952 4.640 -0.003 0.000 0.212 201 D C 0.400 176.604 176.300 -0.160 0.000 1.021 201 D CA 0.526 54.294 54.000 -0.387 0.000 0.884 201 D CB 1.256 41.383 40.800 -1.122 0.000 1.001 201 D HN 0.671 nan 8.370 nan 0.000 0.506 202 A N 0.559 123.309 122.820 -0.118 0.000 2.606 202 A HA 0.669 4.987 4.320 -0.003 0.000 0.293 202 A C -1.542 176.115 177.584 0.121 0.000 1.082 202 A CA -0.561 51.552 52.037 0.127 0.000 0.685 202 A CB 1.468 20.664 19.000 0.326 0.000 1.284 202 A HN 0.026 nan 8.150 nan 0.000 0.408 203 L N 0.335 121.648 121.223 0.150 0.000 2.333 203 L HA 0.906 5.244 4.340 -0.003 0.000 0.263 203 L C 0.537 177.566 176.870 0.265 0.000 1.014 203 L CA -0.533 54.396 54.840 0.150 0.000 0.820 203 L CB 2.514 44.490 42.059 -0.138 0.000 1.352 203 L HN 1.139 nan 8.230 nan 0.000 0.421 204 G N 1.048 110.056 108.800 0.347 0.000 2.489 204 G HA2 0.637 4.594 3.960 -0.003 0.000 0.305 204 G HA3 0.637 4.594 3.960 -0.003 0.000 0.305 204 G C -1.947 172.838 174.900 -0.193 0.000 1.311 204 G CA -0.486 44.629 45.100 0.024 0.000 0.813 204 G HN 0.383 nan 8.290 nan 0.000 0.480 205 I N 1.588 121.936 120.570 -0.370 0.000 2.619 205 I HA 0.459 4.627 4.170 -0.003 0.000 0.292 205 I C -1.129 174.886 176.117 -0.169 0.000 1.100 205 I CA -0.986 60.258 61.300 -0.093 0.000 1.043 205 I CB 2.587 40.736 38.000 0.249 0.000 1.239 205 I HN 0.728 nan 8.210 nan 0.000 0.420 206 N N 4.523 123.235 118.700 0.020 0.000 2.494 206 N HA 0.457 5.195 4.740 -0.003 0.000 0.270 206 N C -0.582 174.965 175.510 0.062 0.000 1.285 206 N CA -0.356 52.734 53.050 0.067 0.000 0.812 206 N CB 2.183 40.796 38.487 0.210 0.000 1.557 206 N HN 0.871 nan 8.380 nan 0.000 0.487 207 C N -0.027 119.279 119.300 0.011 0.000 0.168 207 C HA -0.232 4.226 4.460 -0.003 0.000 0.017 207 C C 1.923 176.933 174.990 0.033 0.000 0.171 207 C CA 1.374 60.392 59.018 -0.002 0.000 0.499 207 C CB -1.760 25.979 27.740 -0.002 0.000 3.212 207 C HN 1.365 nan 8.230 nan 0.000 1.118 208 S N -1.558 114.170 115.700 0.047 0.000 1.891 208 S HA -0.284 4.184 4.470 -0.003 0.000 0.224 208 S C -0.129 174.515 174.600 0.074 0.000 0.993 208 S CA 2.058 60.300 58.200 0.069 0.000 1.595 208 S CB -1.072 62.168 63.200 0.068 0.000 2.103 208 S HN 1.100 nan 8.310 nan 0.000 0.555 209 L N -0.457 120.798 121.223 0.053 0.000 2.341 209 L HA 0.758 5.096 4.340 -0.003 0.000 0.254 209 L C 0.745 177.598 176.870 -0.027 0.000 1.040 209 L CA -0.564 54.295 54.840 0.031 0.000 0.837 209 L CB 1.521 43.607 42.059 0.045 0.000 1.425 209 L HN 0.288 nan 8.230 nan 0.000 0.414 210 G N -0.336 108.423 108.800 -0.068 0.000 2.557 210 G HA2 0.396 4.353 3.960 -0.003 0.000 0.292 210 G HA3 0.396 4.353 3.960 -0.003 0.000 0.292 210 G C -1.871 172.890 174.900 -0.232 0.000 1.237 210 G CA -0.875 44.107 45.100 -0.197 0.000 0.978 210 G HN 0.455 nan 8.290 nan 0.000 0.498 211 P HA -0.105 nan 4.420 nan 0.000 0.218 211 P C 1.159 178.267 177.300 -0.319 0.000 1.149 211 P CA 1.095 64.009 63.100 -0.309 0.000 0.817 211 P CB 0.422 31.862 31.700 -0.433 0.000 0.785 212 E N 1.047 120.988 120.200 -0.432 0.000 2.072 212 E HA -0.177 4.170 4.350 -0.003 0.000 0.191 212 E C 1.888 178.449 176.600 -0.065 0.000 0.985 212 E CA 1.487 57.758 56.400 -0.215 0.000 0.801 212 E CB -0.646 29.014 29.700 -0.066 0.000 0.750 212 E HN 0.188 nan 8.360 nan 0.000 0.452 213 E N -0.174 119.997 120.200 -0.049 0.000 2.152 213 E HA -0.021 4.327 4.350 -0.003 0.000 0.192 213 E C 2.083 178.705 176.600 0.037 0.000 0.983 213 E CA 0.934 57.335 56.400 0.002 0.000 0.818 213 E CB -0.122 29.582 29.700 0.007 0.000 0.758 213 E HN 0.329 nan 8.360 nan 0.000 0.467 214 I N 0.724 121.333 120.570 0.066 0.000 2.546 214 I HA -0.188 3.980 4.170 -0.003 0.000 0.255 214 I C 2.133 178.374 176.117 0.206 0.000 1.163 214 I CA 0.279 61.672 61.300 0.154 0.000 1.457 214 I CB -0.107 38.006 38.000 0.190 0.000 1.092 214 I HN 0.209 nan 8.210 nan 0.000 0.434 215 L N 2.393 123.684 121.223 0.113 0.000 1.997 215 L HA -0.186 4.152 4.340 -0.003 0.000 0.216 215 L C -0.123 176.780 176.870 0.054 0.000 1.074 215 L CA 2.775 57.593 54.840 -0.037 0.000 0.763 215 L CB -2.141 39.809 42.059 -0.181 0.000 0.890 215 L HN 0.175 nan 8.230 nan 0.000 0.434 216 P HA -0.148 nan 4.420 nan 0.000 0.219 216 P C 2.027 179.343 177.300 0.028 0.000 1.150 216 P CA 1.415 64.532 63.100 0.028 0.000 0.814 216 P CB 0.015 31.722 31.700 0.013 0.000 0.787 217 I N -1.600 118.987 120.570 0.029 0.000 2.252 217 I HA -0.196 3.972 4.170 -0.003 0.000 0.245 217 I C 2.494 178.603 176.117 -0.014 0.000 1.102 217 I CA 1.216 62.477 61.300 -0.066 0.000 1.385 217 I CB -0.679 37.253 38.000 -0.113 0.000 1.064 217 I HN -0.186 nan 8.210 nan 0.000 0.414 218 F N 1.467 121.423 119.950 0.011 0.000 2.186 218 F HA -0.247 4.278 4.527 -0.003 0.000 0.299 218 F C 2.665 178.494 175.800 0.049 0.000 1.090 218 F CA 1.724 59.776 58.000 0.087 0.000 1.307 218 F CB -0.227 38.937 39.000 0.274 0.000 1.019 218 F HN 0.037 nan 8.300 nan 0.000 0.489 219 Q N 0.350 120.236 119.800 0.145 0.000 2.084 219 Q HA -0.284 4.054 4.340 -0.003 0.000 0.202 219 Q C 2.283 178.256 176.000 -0.046 0.000 0.978 219 Q CA 2.048 57.877 55.803 0.043 0.000 0.844 219 Q CB -0.409 28.357 28.738 0.046 0.000 0.898 219 Q HN 0.652 nan 8.270 nan 0.000 0.426 220 E N -0.133 120.052 120.200 -0.025 0.000 2.077 220 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 220 E C 2.067 178.688 176.600 0.036 0.000 0.989 220 E CA 1.074 57.490 56.400 0.027 0.000 0.800 220 E CB -0.116 29.593 29.700 0.016 0.000 0.746 220 E HN 0.394 nan 8.360 nan 0.000 0.452 221 L N 1.000 122.164 121.223 -0.098 0.000 2.046 221 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 221 L C 2.376 179.125 176.870 -0.202 0.000 1.077 221 L CA 2.485 57.245 54.840 -0.134 0.000 0.747 221 L CB -0.806 41.119 42.059 -0.223 0.000 0.896 221 L HN 0.214 nan 8.230 nan 0.000 0.432 222 S N -1.226 114.271 115.700 -0.338 0.000 2.399 222 S HA -0.254 4.214 4.470 -0.003 0.000 0.231 222 S C 1.833 176.315 174.600 -0.196 0.000 1.022 222 S CA 1.239 59.261 58.200 -0.296 0.000 0.983 222 S CB -0.792 62.235 63.200 -0.289 0.000 0.803 222 S HN 0.721 nan 8.310 nan 0.000 0.480 223 Q N -0.446 119.230 119.800 -0.206 0.000 2.291 223 Q HA 0.013 4.350 4.340 -0.003 0.000 0.205 223 Q C 0.737 176.414 176.000 -0.539 0.000 0.970 223 Q CA 1.148 56.731 55.803 -0.366 0.000 0.876 223 Q CB -0.241 28.220 28.738 -0.462 0.000 0.935 223 Q HN 0.783 nan 8.270 nan 0.000 0.455 224 Y N -0.846 119.388 120.300 -0.110 0.000 2.507 224 Y HA 0.228 4.776 4.550 -0.004 0.000 0.254 224 Y C 0.450 176.279 175.900 -0.118 0.000 1.171 224 Y CA 0.016 58.056 58.100 -0.100 0.000 1.238 224 Y CB 1.252 39.661 38.460 -0.085 0.000 1.148 224 Y HN -0.172 nan 8.280 nan 0.000 0.525 225 T N -0.315 114.204 114.554 -0.057 0.000 2.903 225 T HA 0.228 4.576 4.350 -0.003 0.000 0.299 225 T C -0.258 174.377 174.700 -0.108 0.000 1.093 225 T CA -0.657 61.392 62.100 -0.085 0.000 1.002 225 T CB 1.220 70.017 68.868 -0.118 0.000 1.127 225 T HN 0.247 nan 8.240 nan 0.000 0.488 226 D N 1.512 121.845 120.400 -0.112 0.000 2.395 226 D HA 0.184 4.822 4.640 -0.003 0.000 0.213 226 D C 0.311 176.497 176.300 -0.189 0.000 1.110 226 D CA -0.331 53.589 54.000 -0.134 0.000 0.835 226 D CB 0.363 41.090 40.800 -0.122 0.000 0.965 226 D HN 0.175 nan 8.370 nan 0.000 0.505 227 K N 0.398 120.700 120.400 -0.164 0.000 2.117 227 K HA 0.301 4.619 4.320 -0.003 0.000 0.240 227 K C 0.389 176.903 176.600 -0.142 0.000 1.031 227 K CA -0.626 55.543 56.287 -0.197 0.000 0.909 227 K CB 0.458 32.899 32.500 -0.098 0.000 1.097 227 K HN -0.012 nan 8.250 nan 0.000 0.492 228 F N 0.619 120.623 119.950 0.090 0.000 2.545 228 F HA 0.090 4.615 4.527 -0.003 0.000 0.348 228 F C 0.856 176.755 175.800 0.165 0.000 1.163 228 F CA -0.156 57.943 58.000 0.166 0.000 1.331 228 F CB 0.284 39.459 39.000 0.291 0.000 1.138 228 F HN 0.018 nan 8.300 nan 0.000 0.602 229 L N 2.770 124.248 121.223 0.426 0.000 2.346 229 L HA 0.708 5.046 4.340 -0.003 0.000 0.276 229 L C -0.972 176.168 176.870 0.449 0.000 1.006 229 L CA -0.930 54.136 54.840 0.377 0.000 0.817 229 L CB 1.917 44.196 42.059 0.367 0.000 1.272 229 L HN 0.275 nan 8.230 nan 0.000 0.421 230 V N 2.970 123.147 119.914 0.438 0.000 2.876 230 V HA 0.627 4.745 4.120 -0.003 0.000 0.312 230 V C -0.808 175.432 176.094 0.244 0.000 1.085 230 V CA -0.730 61.791 62.300 0.369 0.000 0.945 230 V CB 2.871 34.998 31.823 0.507 0.000 1.017 230 V HN 0.463 nan 8.190 nan 0.000 0.428 231 V N 3.101 123.024 119.914 0.016 0.000 2.808 231 V HA 0.642 4.760 4.120 -0.003 0.000 0.308 231 V C -1.194 174.655 176.094 -0.408 0.000 1.099 231 V CA -0.147 62.013 62.300 -0.234 0.000 0.920 231 V CB 2.367 33.845 31.823 -0.575 0.000 1.014 231 V HN 1.046 nan 8.190 nan 0.000 0.425 232 E N 6.701 126.724 120.200 -0.295 0.000 2.923 232 E HA 0.340 4.688 4.350 -0.003 0.000 0.266 232 E C -2.827 173.663 176.600 -0.182 0.000 1.157 232 E CA -1.553 54.678 56.400 -0.282 0.000 0.795 232 E CB 1.887 31.532 29.700 -0.092 0.000 1.454 232 E HN 0.487 nan 8.360 nan 0.000 0.386 233 P HA 0.026 nan 4.420 nan 0.000 0.272 233 P C -0.301 176.950 177.300 -0.082 0.000 1.230 233 P CA -0.447 62.571 63.100 -0.136 0.000 0.788 233 P CB 0.684 32.246 31.700 -0.230 0.000 0.949 234 N N 0.301 118.921 118.700 -0.133 0.000 2.354 234 N HA 0.192 4.930 4.740 -0.003 0.000 0.246 234 N C 0.173 175.542 175.510 -0.234 0.000 1.285 234 N CA -0.191 52.757 53.050 -0.171 0.000 0.925 234 N CB -0.056 38.377 38.487 -0.091 0.000 1.174 234 N HN 0.329 nan 8.380 nan 0.000 0.478 235 A N 0.496 123.232 122.820 -0.141 0.000 3.063 235 A HA 0.516 4.833 4.320 -0.003 0.000 0.263 235 A C 0.905 178.487 177.584 -0.003 0.000 1.736 235 A CA 0.358 52.332 52.037 -0.105 0.000 1.408 235 A CB -1.430 17.592 19.000 0.037 0.000 1.108 235 A HN 0.856 nan 8.150 nan 0.000 0.621 236 G N 0.526 109.239 108.800 -0.145 0.000 2.730 236 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.686 236 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.686 236 G C -0.373 174.572 174.900 0.075 0.000 1.343 236 G CA -0.648 44.433 45.100 -0.033 0.000 0.826 236 G HN 0.705 nan 8.290 nan 0.000 0.582 237 K N 1.341 121.762 120.400 0.036 0.000 2.401 237 K HA 0.318 4.636 4.320 -0.003 0.000 0.278 237 K C -2.046 174.555 176.600 0.002 0.000 1.018 237 K CA -0.968 55.347 56.287 0.047 0.000 0.981 237 K CB 0.530 33.039 32.500 0.015 0.000 0.933 237 K HN 0.262 nan 8.250 nan 0.000 0.477 238 P HA -0.011 nan 4.420 nan 0.000 0.264 238 P C -0.699 176.473 177.300 -0.212 0.000 1.193 238 P CA 0.248 63.142 63.100 -0.344 0.000 0.763 238 P CB 0.230 31.778 31.700 -0.253 0.000 0.810 239 I N -0.406 120.017 120.570 -0.244 0.000 2.647 239 I HA 0.577 4.744 4.170 -0.003 0.000 0.295 239 I C -0.932 175.104 176.117 -0.135 0.000 1.078 239 I CA -1.491 59.729 61.300 -0.134 0.000 1.048 239 I CB 2.344 40.294 38.000 -0.082 0.000 1.239 239 I HN -0.105 nan 8.210 nan 0.000 0.421 240 V N 4.783 124.646 119.914 -0.085 0.000 2.509 240 V HA 0.398 4.516 4.120 -0.003 0.000 0.284 240 V C 0.392 176.459 176.094 -0.045 0.000 1.047 240 V CA -0.259 62.001 62.300 -0.067 0.000 0.952 240 V CB 0.983 32.779 31.823 -0.044 0.000 0.988 240 V HN 0.811 nan 8.190 nan 0.000 0.469 241 E N 2.880 123.056 120.200 -0.038 0.000 3.617 241 E HA 0.187 4.535 4.350 -0.003 0.000 0.351 241 E C 0.367 176.959 176.600 -0.014 0.000 0.551 241 E CA -0.470 55.916 56.400 -0.023 0.000 2.098 241 E CB -0.047 29.642 29.700 -0.018 0.000 2.118 241 E HN 0.558 nan 8.360 nan 0.000 0.450 242 N N 0.189 118.884 118.700 -0.009 0.000 3.115 242 N HA 0.099 4.837 4.740 -0.003 0.000 0.305 242 N C 0.317 175.824 175.510 -0.004 0.000 1.305 242 N CA 0.882 53.929 53.050 -0.005 0.000 1.154 242 N CB -0.489 37.997 38.487 -0.002 0.000 1.454 242 N HN 0.558 nan 8.380 nan 0.000 0.551 243 G N -0.644 108.152 108.800 -0.006 0.000 3.033 243 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.196 243 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.196 243 G C -0.180 174.717 174.900 -0.005 0.000 1.078 243 G CA -0.389 44.709 45.100 -0.003 0.000 0.805 243 G HN 0.323 nan 8.290 nan 0.000 0.472 244 K N 0.170 120.564 120.400 -0.010 0.000 2.507 244 K HA 0.588 4.906 4.320 -0.003 0.000 0.284 244 K C -0.508 176.067 176.600 -0.042 0.000 1.038 244 K CA -0.258 56.020 56.287 -0.016 0.000 0.903 244 K CB 0.492 32.993 32.500 0.002 0.000 1.531 244 K HN 0.158 nan 8.250 nan 0.000 0.430 245 T N 0.951 115.468 114.554 -0.061 0.000 2.800 245 T HA 0.097 4.445 4.350 -0.003 0.000 0.283 245 T C 0.106 174.694 174.700 -0.186 0.000 0.999 245 T CA 0.172 62.182 62.100 -0.150 0.000 1.176 245 T CB -0.130 68.651 68.868 -0.144 0.000 0.973 245 T HN 0.312 nan 8.240 nan 0.000 0.519 246 V N 4.872 124.617 119.914 -0.283 0.000 2.789 246 V HA 0.597 4.715 4.120 -0.003 0.000 0.311 246 V C -1.831 174.039 176.094 -0.374 0.000 1.073 246 V CA -1.051 61.129 62.300 -0.201 0.000 0.921 246 V CB 1.895 33.676 31.823 -0.070 0.000 1.009 246 V HN 0.806 nan 8.190 nan 0.000 0.426 247 Y N 7.462 127.778 120.300 0.028 0.000 2.478 247 Y HA 0.511 5.058 4.550 -0.004 0.000 0.329 247 Y C -1.415 174.520 175.900 0.058 0.000 0.967 247 Y CA -1.937 56.179 58.100 0.026 0.000 1.255 247 Y CB 1.670 40.139 38.460 0.014 0.000 1.103 247 Y HN 0.575 nan 8.280 nan 0.000 0.497 248 P HA -0.070 nan 4.420 nan 0.000 0.231 248 P C 0.237 177.639 177.300 0.170 0.000 1.168 248 P CA 0.608 63.783 63.100 0.125 0.000 0.779 248 P CB 0.901 32.642 31.700 0.068 0.000 0.844 249 L N 1.237 122.577 121.223 0.196 0.000 2.562 249 L HA 0.033 4.371 4.340 -0.003 0.000 0.271 249 L C 0.903 178.022 176.870 0.416 0.000 1.167 249 L CA 0.422 55.409 54.840 0.246 0.000 0.917 249 L CB 0.176 42.327 42.059 0.155 0.000 1.187 249 L HN 0.013 nan 8.230 nan 0.000 0.482 250 K N 5.496 126.080 120.400 0.306 0.000 2.120 250 K HA 0.174 4.492 4.320 -0.003 0.000 0.245 250 K C -1.564 175.172 176.600 0.227 0.000 1.024 250 K CA -1.463 54.952 56.287 0.213 0.000 0.906 250 K CB 0.432 33.007 32.500 0.125 0.000 1.051 250 K HN 0.307 nan 8.250 nan 0.000 0.491 251 P HA -0.260 nan 4.420 nan 0.000 0.214 251 P C 1.102 178.520 177.300 0.196 0.000 1.163 251 P CA 1.420 64.480 63.100 -0.067 0.000 0.889 251 P CB 0.009 31.550 31.700 -0.265 0.000 0.790 252 H N 0.009 119.135 119.070 0.093 0.000 2.319 252 H HA -0.141 4.413 4.556 -0.003 0.000 0.299 252 H C 1.269 176.714 175.328 0.195 0.000 1.092 252 H CA 1.868 57.988 56.048 0.120 0.000 1.302 252 H CB -0.524 29.275 29.762 0.061 0.000 1.373 252 H HN 0.034 nan 8.280 nan 0.000 0.497 253 D N -0.199 120.356 120.400 0.258 0.000 2.263 253 D HA -0.124 4.514 4.640 -0.003 0.000 0.208 253 D C 1.944 178.472 176.300 0.379 0.000 0.971 253 D CA 0.462 54.604 54.000 0.238 0.000 0.867 253 D CB -0.388 40.576 40.800 0.274 0.000 0.929 253 D HN 0.308 nan 8.370 nan 0.000 0.492 254 F N 1.583 121.725 119.950 0.319 0.000 2.179 254 F HA 0.175 4.700 4.527 -0.003 0.000 0.292 254 F C 2.255 178.327 175.800 0.454 0.000 1.089 254 F CA 0.593 58.880 58.000 0.480 0.000 1.295 254 F CB -0.648 38.725 39.000 0.622 0.000 1.041 254 F HN -0.101 nan 8.300 nan 0.000 0.487 255 A N 0.269 123.458 122.820 0.614 0.000 2.024 255 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 255 A C 2.191 179.804 177.584 0.048 0.000 1.164 255 A CA 2.013 54.236 52.037 0.310 0.000 0.643 255 A CB -1.644 17.519 19.000 0.272 0.000 0.806 255 A HN 0.406 nan 8.150 nan 0.000 0.451 256 V N -3.090 116.781 119.914 -0.071 0.000 2.867 256 V HA -0.238 3.880 4.120 -0.003 0.000 0.260 256 V C 1.822 177.794 176.094 -0.203 0.000 1.099 256 V CA 2.335 64.503 62.300 -0.220 0.000 1.122 256 V CB -1.605 30.004 31.823 -0.357 0.000 0.708 256 V HN 0.675 nan 8.190 nan 0.000 0.490 257 H N -0.382 118.733 119.070 0.074 0.000 2.548 257 H HA 0.313 4.867 4.556 -0.003 0.000 0.268 257 H C 2.067 177.444 175.328 0.081 0.000 0.975 257 H CA 1.021 57.143 56.048 0.122 0.000 1.195 257 H CB -0.064 29.883 29.762 0.308 0.000 1.397 257 H HN 0.390 nan 8.280 nan 0.000 0.572 258 I N 0.618 121.147 120.570 -0.068 0.000 2.151 258 I HA -0.325 3.842 4.170 -0.003 0.000 0.243 258 I C 1.789 177.846 176.117 -0.100 0.000 1.080 258 I CA 1.318 62.396 61.300 -0.370 0.000 1.339 258 I CB -0.093 37.531 38.000 -0.627 0.000 1.039 258 I HN 0.309 nan 8.210 nan 0.000 0.409 259 D N 0.604 120.971 120.400 -0.056 0.000 2.116 259 D HA -0.182 4.456 4.640 -0.003 0.000 0.193 259 D C 2.398 178.748 176.300 0.083 0.000 0.998 259 D CA 2.053 56.069 54.000 0.028 0.000 0.836 259 D CB -0.337 40.461 40.800 -0.004 0.000 0.951 259 D HN 0.406 nan 8.370 nan 0.000 0.449 260 S N -0.388 115.322 115.700 0.017 0.000 2.383 260 S HA -0.212 4.256 4.470 -0.003 0.000 0.229 260 S C 2.150 176.681 174.600 -0.114 0.000 1.030 260 S CA 0.815 58.980 58.200 -0.058 0.000 1.002 260 S CB -0.805 62.328 63.200 -0.113 0.000 0.829 260 S HN 0.272 nan 8.310 nan 0.000 0.467 261 Y N 0.287 120.597 120.300 0.016 0.000 2.314 261 Y HA 0.079 4.627 4.550 -0.003 0.000 0.293 261 Y C 2.375 178.306 175.900 0.052 0.000 1.129 261 Y CA 0.754 58.822 58.100 -0.053 0.000 1.201 261 Y CB -0.764 37.630 38.460 -0.110 0.000 0.999 261 Y HN 0.418 nan 8.280 nan 0.000 0.541 262 Y N 1.069 121.423 120.300 0.089 0.000 2.224 262 Y HA -0.226 4.322 4.550 -0.003 0.000 0.289 262 Y C 1.980 177.930 175.900 0.084 0.000 1.146 262 Y CA 1.753 59.895 58.100 0.071 0.000 1.182 262 Y CB -0.114 38.349 38.460 0.005 0.000 0.983 262 Y HN 0.129 nan 8.280 nan 0.000 0.524 263 E N 0.223 120.405 120.200 -0.031 0.000 2.268 263 E HA -0.143 4.205 4.350 -0.003 0.000 0.195 263 E C 1.531 178.094 176.600 -0.062 0.000 0.995 263 E CA 0.937 57.269 56.400 -0.114 0.000 0.836 263 E CB -0.090 29.600 29.700 -0.017 0.000 0.763 263 E HN 0.531 nan 8.360 nan 0.000 0.491 264 L N -0.318 120.937 121.223 0.053 0.000 2.611 264 L HA 0.187 4.525 4.340 -0.003 0.000 0.229 264 L C 1.099 178.100 176.870 0.218 0.000 1.137 264 L CA 0.176 55.112 54.840 0.161 0.000 0.901 264 L CB 0.282 42.541 42.059 0.334 0.000 1.098 264 L HN 0.238 nan 8.230 nan 0.000 0.456 265 G N 0.113 108.979 108.800 0.110 0.000 2.132 265 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.234 265 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.234 265 G C 0.245 175.314 174.900 0.282 0.000 0.989 265 G CA 0.140 45.311 45.100 0.119 0.000 0.676 265 G HN 0.124 nan 8.290 nan 0.000 0.522 266 V N 0.048 120.194 119.914 0.386 0.000 2.788 266 V HA 0.306 4.424 4.120 -0.003 0.000 0.307 266 V C 1.298 177.599 176.094 0.345 0.000 1.069 266 V CA 1.689 64.251 62.300 0.436 0.000 1.173 266 V CB 0.816 32.824 31.823 0.309 0.000 0.925 266 V HN 0.464 nan 8.190 nan 0.000 0.492 267 N N 4.363 123.271 118.700 0.348 0.000 2.463 267 N HA 0.410 5.148 4.740 -0.003 0.000 0.183 267 N C -0.544 175.091 175.510 0.208 0.000 1.064 267 N CA 0.119 53.341 53.050 0.286 0.000 0.879 267 N CB 0.507 39.201 38.487 0.345 0.000 1.148 267 N HN 0.583 nan 8.380 nan 0.000 0.451 268 I N 0.312 121.019 120.570 0.229 0.000 2.534 268 I HA 0.299 4.467 4.170 -0.003 0.000 0.288 268 I C -1.698 174.525 176.117 0.177 0.000 1.077 268 I CA -0.809 60.598 61.300 0.177 0.000 1.051 268 I CB 2.257 40.367 38.000 0.184 0.000 1.234 268 I HN -0.112 nan 8.210 nan 0.000 0.425 269 F N 4.786 124.712 119.950 -0.040 0.000 2.520 269 F HA 0.869 5.394 4.527 -0.004 0.000 0.322 269 F C 0.121 175.824 175.800 -0.162 0.000 1.103 269 F CA -0.027 57.879 58.000 -0.156 0.000 0.926 269 F CB 1.882 40.742 39.000 -0.233 0.000 1.154 269 F HN 0.496 nan 8.300 nan 0.000 0.453 270 G N 2.103 110.453 108.800 -0.749 0.000 2.731 270 G HA2 0.586 4.544 3.960 -0.003 0.000 0.309 270 G HA3 0.586 4.544 3.960 -0.003 0.000 0.309 270 G C -1.459 173.106 174.900 -0.558 0.000 1.273 270 G CA -0.391 44.452 45.100 -0.428 0.000 0.798 270 G HN 1.006 nan 8.290 nan 0.000 0.509 271 G N -1.910 106.749 108.800 -0.235 0.000 2.619 271 G HA2 0.563 4.520 3.960 -0.003 0.000 0.296 271 G HA3 0.563 4.520 3.960 -0.003 0.000 0.296 271 G C -0.888 173.933 174.900 -0.131 0.000 1.334 271 G CA -0.008 45.026 45.100 -0.109 0.000 0.934 271 G HN 0.914 nan 8.290 nan 0.000 0.476 272 C N -0.606 118.631 119.300 -0.104 0.000 2.942 272 C HA 0.623 5.081 4.460 -0.003 0.000 0.353 272 C C 1.212 176.041 174.990 -0.270 0.000 2.933 272 C CA -0.439 58.481 59.018 -0.163 0.000 1.840 272 C CB 0.588 28.248 27.740 -0.133 0.000 2.833 272 C HN 0.889 nan 8.230 nan 0.000 0.440 273 C N 2.120 121.200 119.300 -0.367 0.000 2.378 273 C HA 0.396 4.854 4.460 -0.003 0.000 0.395 273 C C 1.607 176.019 174.990 -0.963 0.000 1.476 273 C CA 1.692 60.346 59.018 -0.607 0.000 1.541 273 C CB -1.296 26.052 27.740 -0.653 0.000 2.524 273 C HN 1.364 nan 8.230 nan 0.000 0.595 274 G N 3.165 111.549 108.800 -0.694 0.000 2.241 274 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 274 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 274 G C 0.101 174.870 174.900 -0.218 0.000 0.998 274 G CA 0.273 45.138 45.100 -0.393 0.000 0.621 274 G HN 0.779 nan 8.290 nan 0.000 0.519 275 T N 2.340 116.726 114.554 -0.280 0.000 2.851 275 T HA 0.534 4.882 4.350 -0.003 0.000 0.298 275 T C 0.732 175.359 174.700 -0.123 0.000 0.977 275 T CA 0.894 62.779 62.100 -0.359 0.000 1.126 275 T CB 1.435 70.164 68.868 -0.232 0.000 0.916 275 T HN 1.025 nan 8.240 nan 0.000 0.529 276 T N 0.696 115.314 114.554 0.105 0.000 2.910 276 T HA 0.488 4.836 4.350 -0.003 0.000 0.287 276 T C -2.254 172.583 174.700 0.229 0.000 1.050 276 T CA -2.232 59.994 62.100 0.209 0.000 1.011 276 T CB 1.454 70.441 68.868 0.198 0.000 1.195 276 T HN 0.072 nan 8.240 nan 0.000 0.540 277 P HA 0.002 nan 4.420 nan 0.000 0.220 277 P C 0.980 178.259 177.300 -0.035 0.000 1.148 277 P CA 0.965 64.078 63.100 0.021 0.000 0.803 277 P CB 0.023 31.607 31.700 -0.192 0.000 0.782 278 E N -1.858 118.302 120.200 -0.066 0.000 2.106 278 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 278 E C 1.793 178.230 176.600 -0.270 0.000 0.984 278 E CA 1.107 57.415 56.400 -0.153 0.000 0.806 278 E CB -0.746 28.855 29.700 -0.165 0.000 0.750 278 E HN 0.464 nan 8.360 nan 0.000 0.458 279 H N -0.611 118.270 119.070 -0.315 0.000 2.326 279 H HA -0.046 4.508 4.556 -0.003 0.000 0.301 279 H C 1.996 176.653 175.328 -1.119 0.000 1.081 279 H CA 1.412 57.045 56.048 -0.691 0.000 1.334 279 H CB -0.153 29.167 29.762 -0.737 0.000 1.385 279 H HN -0.033 nan 8.280 nan 0.000 0.504 280 V N 0.980 120.569 119.914 -0.541 0.000 2.407 280 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 280 V C 2.070 178.056 176.094 -0.181 0.000 1.055 280 V CA 1.692 63.773 62.300 -0.366 0.000 1.049 280 V CB -0.350 31.467 31.823 -0.011 0.000 0.662 280 V HN 0.394 nan 8.190 nan 0.000 0.455 281 K N -0.374 119.939 120.400 -0.145 0.000 2.063 281 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 281 K C 2.103 178.662 176.600 -0.067 0.000 1.048 281 K CA 1.561 57.803 56.287 -0.076 0.000 0.928 281 K CB -0.363 32.093 32.500 -0.074 0.000 0.713 281 K HN 0.290 nan 8.250 nan 0.000 0.442 282 L N 0.424 121.570 121.223 -0.128 0.000 2.156 282 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 282 L C 1.807 178.725 176.870 0.080 0.000 1.095 282 L CA 1.491 56.305 54.840 -0.044 0.000 0.770 282 L CB -0.372 41.651 42.059 -0.060 0.000 0.914 282 L HN 0.001 nan 8.230 nan 0.000 0.439 283 F N 0.045 119.969 119.950 -0.044 0.000 2.171 283 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 283 F C 2.747 178.506 175.800 -0.067 0.000 1.090 283 F CA 1.345 59.303 58.000 -0.069 0.000 1.293 283 F CB -1.130 37.857 39.000 -0.021 0.000 1.013 283 F HN 0.166 nan 8.300 nan 0.000 0.486 284 R N 1.106 121.697 120.500 0.152 0.000 2.073 284 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 284 R C 2.011 178.327 176.300 0.026 0.000 1.134 284 R CA 1.674 57.815 56.100 0.068 0.000 0.952 284 R CB -0.443 29.882 30.300 0.042 0.000 0.850 284 R HN 0.177 nan 8.270 nan 0.000 0.433 285 K N -0.631 119.782 120.400 0.022 0.000 2.057 285 K HA -0.065 4.253 4.320 -0.003 0.000 0.207 285 K C 1.977 178.570 176.600 -0.011 0.000 1.049 285 K CA 1.583 57.871 56.287 0.002 0.000 0.931 285 K CB -0.094 32.409 32.500 0.005 0.000 0.714 285 K HN 0.033 nan 8.250 nan 0.000 0.440 286 V N 1.466 121.378 119.914 -0.003 0.000 2.379 286 V HA -0.190 3.928 4.120 -0.003 0.000 0.245 286 V C 2.142 178.177 176.094 -0.100 0.000 1.044 286 V CA 1.121 63.395 62.300 -0.043 0.000 1.036 286 V CB -0.318 31.486 31.823 -0.030 0.000 0.664 286 V HN 0.217 nan 8.190 nan 0.000 0.453 287 L N 0.707 121.867 121.223 -0.106 0.000 1.994 287 L HA 0.185 4.523 4.340 -0.003 0.000 0.208 287 L C 1.536 178.325 176.870 -0.136 0.000 1.071 287 L CA 2.205 56.951 54.840 -0.157 0.000 0.745 287 L CB -1.154 40.833 42.059 -0.121 0.000 0.892 287 L HN 0.490 nan 8.230 nan 0.000 0.431 288 G N -0.457 108.294 108.800 -0.081 0.000 2.566 288 G HA2 -0.428 3.530 3.960 -0.003 0.000 0.280 288 G HA3 -0.428 3.530 3.960 -0.003 0.000 0.280 288 G C -0.177 174.680 174.900 -0.071 0.000 1.225 288 G CA 0.343 45.400 45.100 -0.070 0.000 0.966 288 G HN 0.761 nan 8.290 nan 0.000 0.560 289 N N 0.917 119.575 118.700 -0.070 0.000 2.511 289 N HA 0.579 5.317 4.740 -0.003 0.000 0.249 289 N C -0.210 175.258 175.510 -0.071 0.000 0.971 289 N CA -0.373 52.644 53.050 -0.055 0.000 0.938 289 N CB 0.464 38.931 38.487 -0.033 0.000 1.131 289 N HN 0.683 nan 8.380 nan 0.000 0.505 290 R N 1.775 122.228 120.500 -0.078 0.000 2.750 290 R HA 0.379 4.717 4.340 -0.003 0.000 0.281 290 R C -0.704 175.626 176.300 0.051 0.000 0.972 290 R CA -1.006 55.044 56.100 -0.084 0.000 0.912 290 R CB 2.196 32.296 30.300 -0.334 0.000 1.187 290 R HN 0.376 nan 8.270 nan 0.000 0.464 291 K N 3.471 123.946 120.400 0.126 0.000 2.172 291 K HA 0.319 4.637 4.320 -0.003 0.000 0.276 291 K C -2.118 174.656 176.600 0.290 0.000 1.013 291 K CA -1.852 54.534 56.287 0.164 0.000 0.913 291 K CB 1.005 33.579 32.500 0.124 0.000 1.055 291 K HN 0.276 nan 8.250 nan 0.000 0.461 292 P HA -0.040 nan 4.420 nan 0.000 0.269 292 P C -0.669 176.688 177.300 0.095 0.000 1.215 292 P CA -0.408 62.832 63.100 0.232 0.000 0.780 292 P CB 0.556 32.392 31.700 0.227 0.000 0.898 293 L N 2.431 123.608 121.223 -0.077 0.000 2.436 293 L HA 0.164 4.502 4.340 -0.003 0.000 0.265 293 L C 1.130 177.979 176.870 -0.035 0.000 1.168 293 L CA 0.282 55.050 54.840 -0.120 0.000 0.815 293 L CB -0.193 41.697 42.059 -0.282 0.000 1.109 293 L HN 0.340 nan 8.230 nan 0.000 0.462 294 Q N 2.757 122.538 119.800 -0.030 0.000 2.259 294 Q HA 0.477 4.815 4.340 -0.003 0.000 0.246 294 Q C -0.645 175.331 176.000 -0.040 0.000 0.920 294 Q CA -0.200 55.590 55.803 -0.021 0.000 0.895 294 Q CB 1.546 30.274 28.738 -0.015 0.000 1.220 294 Q HN 0.493 nan 8.270 nan 0.000 0.439 295 R N 0.982 121.455 120.500 -0.045 0.000 2.837 295 R HA 0.467 4.805 4.340 -0.003 0.000 0.271 295 R C -0.471 175.787 176.300 -0.069 0.000 0.993 295 R CA -0.968 55.096 56.100 -0.060 0.000 0.931 295 R CB 1.687 31.949 30.300 -0.064 0.000 1.206 295 R HN 0.130 nan 8.270 nan 0.000 0.474 296 K N 3.148 123.500 120.400 -0.079 0.000 2.521 296 K HA 0.166 4.484 4.320 -0.003 0.000 0.248 296 K C -0.941 175.592 176.600 -0.113 0.000 0.978 296 K CA -0.519 55.718 56.287 -0.083 0.000 0.947 296 K CB 0.968 33.426 32.500 -0.070 0.000 1.165 296 K HN 0.650 nan 8.250 nan 0.000 0.445 297 K N 2.799 123.128 120.400 -0.118 0.000 2.295 297 K HA 0.166 4.484 4.320 -0.003 0.000 0.270 297 K C -0.418 176.085 176.600 -0.162 0.000 1.011 297 K CA -0.161 56.031 56.287 -0.158 0.000 0.953 297 K CB 0.946 33.373 32.500 -0.121 0.000 0.956 297 K HN 0.236 nan 8.250 nan 0.000 0.477 298 K N 2.695 122.937 120.400 -0.262 0.000 2.368 298 K HA 0.126 4.444 4.320 -0.003 0.000 0.282 298 K C -0.064 176.499 176.600 -0.060 0.000 1.035 298 K CA -0.583 55.584 56.287 -0.200 0.000 0.973 298 K CB 0.579 32.868 32.500 -0.351 0.000 0.957 298 K HN 0.410 nan 8.250 nan 0.000 0.474 299 R N 2.428 122.920 120.500 -0.012 0.000 2.457 299 R HA 0.510 4.848 4.340 -0.003 0.000 0.284 299 R C -0.036 176.309 176.300 0.075 0.000 1.024 299 R CA -0.581 55.532 56.100 0.022 0.000 1.025 299 R CB 0.769 31.067 30.300 -0.003 0.000 1.063 299 R HN 0.758 nan 8.270 nan 0.000 0.493 300 I N 1.139 121.758 120.570 0.082 0.000 2.785 300 I HA 0.282 4.450 4.170 -0.003 0.000 0.293 300 I C -1.732 174.430 176.117 0.075 0.000 1.446 300 I CA -0.869 60.497 61.300 0.111 0.000 1.028 300 I CB 1.959 40.053 38.000 0.158 0.000 1.349 300 I HN 0.495 nan 8.210 nan 0.000 0.438 301 F N 7.578 127.528 119.950 -0.000 0.000 2.334 301 F HA 0.827 5.352 4.527 -0.003 0.000 0.367 301 F C -0.274 175.539 175.800 0.020 0.000 1.115 301 F CA -0.105 57.860 58.000 -0.059 0.000 1.116 301 F CB 0.835 39.760 39.000 -0.125 0.000 1.230 301 F HN 0.540 nan 8.300 nan 0.000 0.484 302 A N 4.916 127.541 122.820 -0.326 0.000 2.587 302 A HA 0.812 5.130 4.320 -0.003 0.000 0.293 302 A C -1.528 175.942 177.584 -0.189 0.000 1.087 302 A CA -0.424 51.580 52.037 -0.055 0.000 0.692 302 A CB 1.455 20.452 19.000 -0.005 0.000 1.291 302 A HN 0.997 nan 8.150 nan 0.000 0.407 303 V N -0.909 119.008 119.914 0.006 0.000 3.001 303 V HA 1.004 5.122 4.120 -0.003 0.000 0.314 303 V C -0.141 175.986 176.094 0.055 0.000 1.099 303 V CA -0.104 62.188 62.300 -0.013 0.000 0.989 303 V CB 1.378 33.222 31.823 0.034 0.000 1.040 303 V HN 1.877 nan 8.190 nan 0.000 0.434 304 S N 0.869 116.621 115.700 0.086 0.000 2.607 304 S HA 0.920 5.388 4.470 -0.003 0.000 0.273 304 S C -0.434 174.254 174.600 0.147 0.000 1.148 304 S CA -0.031 58.227 58.200 0.098 0.000 0.833 304 S CB 1.647 64.889 63.200 0.070 0.000 1.130 304 S HN 2.180 nan 8.310 nan 0.000 0.470 305 S N -0.515 115.213 115.700 0.046 0.000 2.745 305 S HA 0.730 5.198 4.470 -0.003 0.000 0.306 305 S C -2.558 171.975 174.600 -0.111 0.000 1.137 305 S CA -1.642 56.511 58.200 -0.078 0.000 0.900 305 S CB 0.861 64.013 63.200 -0.079 0.000 1.176 305 S HN 0.409 nan 8.310 nan 0.000 0.520 306 P HA -0.051 nan 4.420 nan 0.000 0.216 306 P C 1.225 178.499 177.300 -0.045 0.000 1.150 306 P CA 1.695 64.707 63.100 -0.147 0.000 0.837 306 P CB -0.017 31.503 31.700 -0.299 0.000 0.786 307 S N -3.858 111.808 115.700 -0.057 0.000 2.539 307 S HA 0.201 4.669 4.470 -0.003 0.000 0.221 307 S C 0.608 175.215 174.600 0.010 0.000 0.987 307 S CA -0.139 58.060 58.200 -0.001 0.000 0.929 307 S CB -0.075 63.128 63.200 0.004 0.000 0.832 307 S HN -0.122 nan 8.310 nan 0.000 0.492 308 K N 1.245 121.647 120.400 0.004 0.000 2.471 308 K HA 0.474 4.792 4.320 -0.003 0.000 0.252 308 K C -1.951 174.666 176.600 0.027 0.000 0.938 308 K CA -0.510 55.787 56.287 0.017 0.000 0.796 308 K CB 2.336 34.845 32.500 0.015 0.000 1.161 308 K HN 0.225 nan 8.250 nan 0.000 0.425 309 L N 3.140 124.378 121.223 0.025 0.000 2.280 309 L HA 0.371 4.709 4.340 -0.003 0.000 0.287 309 L C -1.142 175.754 176.870 0.044 0.000 1.023 309 L CA -0.631 54.224 54.840 0.025 0.000 0.819 309 L CB 1.607 43.660 42.059 -0.009 0.000 1.212 309 L HN 0.313 nan 8.230 nan 0.000 0.420 310 V N 4.600 124.558 119.914 0.073 0.000 2.328 310 V HA 0.441 4.559 4.120 -0.003 0.000 0.278 310 V C 0.165 176.357 176.094 0.164 0.000 1.021 310 V CA -0.393 61.967 62.300 0.100 0.000 0.838 310 V CB 1.354 33.217 31.823 0.066 0.000 0.999 310 V HN 0.844 nan 8.190 nan 0.000 0.447 311 T N 5.451 120.115 114.554 0.184 0.000 2.837 311 T HA 0.442 4.790 4.350 -0.003 0.000 0.285 311 T C 0.112 174.942 174.700 0.217 0.000 0.984 311 T CA -0.069 62.180 62.100 0.248 0.000 1.049 311 T CB 0.601 69.579 68.868 0.185 0.000 0.947 311 T HN 0.383 nan 8.240 nan 0.000 0.472 312 F N 3.248 123.256 119.950 0.096 0.000 2.666 312 F HA 0.142 4.667 4.527 -0.003 0.000 0.362 312 F C 1.002 176.789 175.800 -0.022 0.000 1.190 312 F CA -0.647 57.336 58.000 -0.029 0.000 1.328 312 F CB -0.117 38.911 39.000 0.047 0.000 1.682 312 F HN 0.564 nan 8.300 nan 0.000 0.623 313 D N -1.424 119.042 120.400 0.109 0.000 2.501 313 D HA 0.041 4.679 4.640 -0.003 0.000 0.224 313 D C 0.198 176.599 176.300 0.170 0.000 1.202 313 D CA -0.003 54.085 54.000 0.147 0.000 0.829 313 D CB -0.220 40.684 40.800 0.174 0.000 1.023 313 D HN 0.402 nan 8.370 nan 0.000 0.499 314 H N -2.595 116.480 119.070 0.009 0.000 2.981 314 H HA 0.323 4.877 4.556 -0.004 0.000 0.327 314 H C -1.515 173.808 175.328 -0.007 0.000 1.342 314 H CA -1.173 54.887 56.048 0.020 0.000 1.123 314 H CB 0.122 29.888 29.762 0.007 0.000 1.851 314 H HN -0.118 nan 8.280 nan 0.000 0.531 315 F N 1.975 121.866 119.950 -0.098 0.000 2.543 315 F HA 0.303 4.829 4.527 -0.002 0.000 0.375 315 F C -0.441 175.200 175.800 -0.265 0.000 1.075 315 F CA -0.034 57.871 58.000 -0.158 0.000 1.225 315 F CB 0.432 39.406 39.000 -0.043 0.000 1.099 315 F HN 0.301 nan 8.300 nan 0.000 0.561 316 V N 7.694 126.972 119.914 -1.061 0.000 2.347 316 V HA 0.216 4.334 4.120 -0.003 0.000 0.280 316 V C -0.372 175.348 176.094 -0.622 0.000 1.021 316 V CA -0.873 60.948 62.300 -0.798 0.000 0.847 316 V CB 1.169 32.327 31.823 -1.109 0.000 0.990 316 V HN 0.523 nan 8.190 nan 0.000 0.444 317 V N 7.227 127.028 119.914 -0.188 0.000 2.427 317 V HA 0.339 4.457 4.120 -0.003 0.000 0.268 317 V C 0.127 176.191 176.094 -0.049 0.000 1.046 317 V CA 0.003 62.298 62.300 -0.009 0.000 0.970 317 V CB 0.971 32.865 31.823 0.118 0.000 1.001 317 V HN 0.647 nan 8.190 nan 0.000 0.476 318 I N 4.708 125.254 120.570 -0.041 0.000 2.328 318 I HA 0.395 4.563 4.170 -0.003 0.000 0.287 318 I C 1.090 177.205 176.117 -0.003 0.000 1.012 318 I CA -0.273 61.013 61.300 -0.023 0.000 1.195 318 I CB 1.386 39.373 38.000 -0.021 0.000 1.350 318 I HN 0.682 nan 8.210 nan 0.000 0.464 319 G N 4.567 113.368 108.800 0.002 0.000 2.313 319 G HA2 0.066 4.024 3.960 -0.003 0.000 0.250 319 G HA3 0.066 4.024 3.960 -0.003 0.000 0.250 319 G C 0.817 175.711 174.900 -0.009 0.000 1.281 319 G CA -0.297 44.806 45.100 0.006 0.000 0.917 319 G HN 0.916 nan 8.290 nan 0.000 0.501 320 E N 2.014 122.210 120.200 -0.006 0.000 2.447 320 E HA -0.005 4.343 4.350 -0.003 0.000 0.195 320 E C 1.884 178.477 176.600 -0.010 0.000 1.028 320 E CA -0.270 56.119 56.400 -0.019 0.000 0.876 320 E CB 0.101 29.788 29.700 -0.021 0.000 0.885 320 E HN 0.563 nan 8.360 nan 0.000 0.500 321 R N 0.980 121.482 120.500 0.004 0.000 2.127 321 R HA -0.004 4.334 4.340 -0.003 0.000 0.238 321 R C 0.848 177.145 176.300 -0.004 0.000 1.134 321 R CA 0.941 57.049 56.100 0.013 0.000 0.975 321 R CB -0.438 29.876 30.300 0.023 0.000 0.865 321 R HN 0.266 nan 8.270 nan 0.000 0.447 322 I N 2.509 123.060 120.570 -0.031 0.000 2.366 322 I HA 0.006 4.174 4.170 -0.003 0.000 0.302 322 I C -0.103 175.951 176.117 -0.105 0.000 1.194 322 I CA 0.035 61.298 61.300 -0.061 0.000 1.667 322 I CB -0.455 37.493 38.000 -0.088 0.000 1.501 322 I HN 0.074 nan 8.210 nan 0.000 0.776 323 N N 6.933 125.597 118.700 -0.060 0.000 2.542 323 N HA 0.221 4.959 4.740 -0.003 0.000 0.288 323 N C -2.193 173.297 175.510 -0.033 0.000 1.115 323 N CA -1.427 51.579 53.050 -0.073 0.000 0.924 323 N CB 2.573 41.027 38.487 -0.055 0.000 1.526 323 N HN -0.034 nan 8.380 nan 0.000 0.515 324 P HA 0.028 nan 4.420 nan 0.000 0.229 324 P C 0.217 177.456 177.300 -0.102 0.000 1.160 324 P CA 0.248 63.347 63.100 -0.001 0.000 0.777 324 P CB 0.133 31.887 31.700 0.089 0.000 0.814 325 A N 0.780 123.514 122.820 -0.143 0.000 2.573 325 A HA 0.327 4.645 4.320 -0.003 0.000 0.250 325 A C 1.626 179.163 177.584 -0.078 0.000 1.049 325 A CA 0.781 52.734 52.037 -0.139 0.000 0.767 325 A CB -1.437 17.514 19.000 -0.083 0.000 0.965 325 A HN 0.389 nan 8.150 nan 0.000 0.514 326 G N 2.550 111.295 108.800 -0.092 0.000 2.186 326 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.266 326 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.266 326 G C 0.413 175.290 174.900 -0.039 0.000 0.982 326 G CA 0.871 45.929 45.100 -0.070 0.000 0.670 326 G HN 0.971 nan 8.290 nan 0.000 0.533 327 R N -0.166 120.328 120.500 -0.009 0.000 2.587 327 R HA 0.280 4.618 4.340 -0.003 0.000 0.283 327 R C 1.033 177.392 176.300 0.099 0.000 1.472 327 R CA -0.862 55.259 56.100 0.035 0.000 1.578 327 R CB 0.627 30.952 30.300 0.042 0.000 1.130 327 R HN -0.040 nan 8.270 nan 0.000 0.602 328 K N 1.351 121.807 120.400 0.094 0.000 2.113 328 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 328 K C 1.778 178.472 176.600 0.156 0.000 1.047 328 K CA 1.542 57.921 56.287 0.152 0.000 0.928 328 K CB 0.114 32.673 32.500 0.100 0.000 0.716 328 K HN 0.173 nan 8.250 nan 0.000 0.446 329 K N 1.626 122.088 120.400 0.103 0.000 1.973 329 K HA -0.112 4.206 4.320 -0.003 0.000 0.212 329 K C 2.096 178.761 176.600 0.108 0.000 1.047 329 K CA 1.179 57.515 56.287 0.081 0.000 0.937 329 K CB -0.953 31.582 32.500 0.057 0.000 0.721 329 K HN 0.004 nan 8.250 nan 0.000 0.440 330 L N 0.723 122.022 121.223 0.126 0.000 2.051 330 L HA -0.168 4.170 4.340 -0.003 0.000 0.214 330 L C 2.313 179.333 176.870 0.250 0.000 1.076 330 L CA 2.207 57.140 54.840 0.155 0.000 0.758 330 L CB -0.635 41.507 42.059 0.138 0.000 0.890 330 L HN 0.557 nan 8.230 nan 0.000 0.433 331 W N -0.291 121.025 121.300 0.025 0.000 2.358 331 W HA -0.282 4.376 4.660 -0.003 0.000 0.303 331 W C 2.202 178.730 176.519 0.015 0.000 1.208 331 W CA 1.171 58.533 57.345 0.029 0.000 1.274 331 W CB -0.064 29.409 29.460 0.021 0.000 1.138 331 W HN 0.366 nan 8.180 nan 0.000 0.515 332 A N 0.759 123.576 122.820 -0.005 0.000 1.858 332 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 332 A C 1.184 178.658 177.584 -0.183 0.000 1.190 332 A CA 1.202 53.126 52.037 -0.190 0.000 0.617 332 A CB -0.927 18.031 19.000 -0.070 0.000 0.827 332 A HN 0.194 nan 8.150 nan 0.000 0.443 336 K N 0.417 120.616 120.400 -0.336 0.000 2.379 336 K HA 0.339 4.657 4.320 -0.003 0.000 0.194 336 K C 0.954 177.388 176.600 -0.277 0.000 1.031 336 K CA 1.027 57.164 56.287 -0.250 0.000 1.037 336 K CB 0.742 33.139 32.500 -0.171 0.000 0.824 336 K HN 0.160 nan 8.250 nan 0.000 0.516 337 G N 1.741 110.248 108.800 -0.489 0.000 2.164 337 G HA2 -0.233 3.724 3.960 -0.003 0.000 0.212 337 G HA3 -0.233 3.724 3.960 -0.003 0.000 0.212 337 G C -0.954 173.867 174.900 -0.132 0.000 1.031 337 G CA -0.193 44.582 45.100 -0.543 0.000 0.730 337 G HN 0.430 nan 8.290 nan 0.000 0.501 338 N N 0.652 119.303 118.700 -0.081 0.000 2.411 338 N HA 0.283 5.020 4.740 -0.003 0.000 0.259 338 N C 1.254 176.937 175.510 0.289 0.000 1.103 338 N CA 0.279 53.389 53.050 0.100 0.000 0.954 338 N CB 0.630 39.149 38.487 0.053 0.000 1.085 338 N HN 0.607 nan 8.380 nan 0.000 0.485 339 E N 2.220 122.585 120.200 0.274 0.000 2.127 339 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 339 E C 0.703 177.409 176.600 0.177 0.000 0.964 339 E CA 0.329 56.888 56.400 0.266 0.000 0.832 339 E CB 0.131 29.975 29.700 0.240 0.000 0.790 339 E HN 0.550 nan 8.360 nan 0.000 0.465 340 E N 1.744 122.027 120.200 0.138 0.000 2.160 340 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 340 E C 1.805 178.460 176.600 0.091 0.000 0.991 340 E CA 0.747 57.207 56.400 0.099 0.000 0.810 340 E CB -0.193 29.554 29.700 0.077 0.000 0.742 340 E HN 0.317 nan 8.360 nan 0.000 0.466 341 I N -0.893 119.737 120.570 0.101 0.000 2.252 341 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 341 I C 1.779 177.953 176.117 0.094 0.000 1.102 341 I CA 0.855 62.208 61.300 0.089 0.000 1.385 341 I CB 0.034 38.088 38.000 0.090 0.000 1.064 341 I HN -0.011 nan 8.210 nan 0.000 0.414 342 V N 1.483 121.472 119.914 0.125 0.000 2.427 342 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 342 V C 2.380 178.523 176.094 0.082 0.000 1.051 342 V CA 1.906 64.271 62.300 0.109 0.000 1.048 342 V CB -0.454 31.455 31.823 0.144 0.000 0.666 342 V HN 0.408 nan 8.190 nan 0.000 0.456 343 I N 0.004 120.627 120.570 0.088 0.000 2.286 343 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 343 I C 2.589 178.740 176.117 0.056 0.000 1.115 343 I CA 1.793 63.136 61.300 0.072 0.000 1.392 343 I CB -0.387 37.657 38.000 0.073 0.000 1.065 343 I HN 0.316 nan 8.210 nan 0.000 0.418 344 K N 1.124 121.558 120.400 0.055 0.000 2.026 344 K HA -0.274 4.044 4.320 -0.003 0.000 0.208 344 K C 2.053 178.677 176.600 0.040 0.000 1.048 344 K CA 1.846 58.160 56.287 0.045 0.000 0.929 344 K CB -0.035 32.492 32.500 0.045 0.000 0.713 344 K HN 0.047 nan 8.250 nan 0.000 0.439 345 E N 0.383 120.609 120.200 0.043 0.000 2.118 345 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 345 E C 1.634 178.253 176.600 0.031 0.000 0.992 345 E CA 1.510 57.931 56.400 0.036 0.000 0.804 345 E CB -0.210 29.511 29.700 0.036 0.000 0.741 345 E HN 0.444 nan 8.360 nan 0.000 0.458 346 A N 0.751 123.592 122.820 0.034 0.000 1.855 346 A HA -0.206 4.112 4.320 -0.003 0.000 0.215 346 A C 2.036 179.639 177.584 0.031 0.000 1.191 346 A CA 1.853 53.909 52.037 0.032 0.000 0.613 346 A CB -0.442 18.582 19.000 0.039 0.000 0.829 346 A HN 0.177 nan 8.150 nan 0.000 0.442 347 K N -0.774 119.647 120.400 0.034 0.000 2.063 347 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 347 K C 2.089 178.706 176.600 0.027 0.000 1.048 347 K CA 1.802 58.108 56.287 0.030 0.000 0.928 347 K CB -0.463 32.056 32.500 0.031 0.000 0.713 347 K HN 0.494 nan 8.250 nan 0.000 0.442 348 T N 1.520 116.091 114.554 0.027 0.000 2.777 348 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 348 T C 1.864 176.578 174.700 0.024 0.000 1.040 348 T CA 1.188 63.303 62.100 0.024 0.000 1.141 348 T CB -0.123 68.760 68.868 0.025 0.000 0.868 348 T HN 0.291 nan 8.240 nan 0.000 0.444 349 Q N 0.295 120.110 119.800 0.025 0.000 2.084 349 Q HA -0.078 4.259 4.340 -0.003 0.000 0.202 349 Q C 2.583 178.598 176.000 0.024 0.000 0.978 349 Q CA 1.209 57.026 55.803 0.024 0.000 0.844 349 Q CB -0.402 28.349 28.738 0.022 0.000 0.898 349 Q HN 0.356 nan 8.270 nan 0.000 0.426 350 V N 1.437 121.365 119.914 0.024 0.000 2.407 350 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 350 V C 2.286 178.393 176.094 0.022 0.000 1.055 350 V CA 1.994 64.308 62.300 0.024 0.000 1.049 350 V CB -0.719 31.118 31.823 0.024 0.000 0.662 350 V HN 0.458 nan 8.190 nan 0.000 0.455 351 E N 0.714 120.927 120.200 0.022 0.000 2.118 351 E HA -0.304 4.044 4.350 -0.003 0.000 0.195 351 E C 1.878 178.489 176.600 0.019 0.000 0.992 351 E CA 1.598 58.010 56.400 0.020 0.000 0.804 351 E CB -0.017 29.694 29.700 0.019 0.000 0.741 351 E HN 0.463 nan 8.360 nan 0.000 0.458 352 K N -1.167 119.246 120.400 0.021 0.000 2.444 352 K HA 0.097 4.415 4.320 -0.003 0.000 0.193 352 K C 0.804 177.420 176.600 0.026 0.000 1.024 352 K CA 0.673 56.973 56.287 0.022 0.000 1.077 352 K CB 0.702 33.215 32.500 0.022 0.000 0.833 352 K HN 0.350 nan 8.250 nan 0.000 0.517 353 G N -0.974 107.842 108.800 0.028 0.000 2.227 353 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.168 353 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.168 353 G C 0.051 174.976 174.900 0.042 0.000 1.006 353 G CA -0.296 44.825 45.100 0.036 0.000 0.684 353 G HN 0.374 nan 8.290 nan 0.000 0.489 354 A N 0.333 123.174 122.820 0.034 0.000 2.488 354 A HA 0.638 4.956 4.320 -0.003 0.000 0.249 354 A C 0.965 178.563 177.584 0.022 0.000 1.083 354 A CA 1.022 53.076 52.037 0.029 0.000 0.768 354 A CB 0.304 19.318 19.000 0.023 0.000 1.017 354 A HN 0.389 nan 8.150 nan 0.000 0.496 355 E N 0.959 121.165 120.200 0.011 0.000 2.389 355 E HA 0.191 4.539 4.350 -0.003 0.000 0.199 355 E C -0.554 176.049 176.600 0.005 0.000 0.978 355 E CA 0.410 56.815 56.400 0.008 0.000 0.912 355 E CB 0.580 30.282 29.700 0.003 0.000 0.907 355 E HN 0.508 nan 8.360 nan 0.000 0.494 356 V N 1.383 121.297 119.914 -0.001 0.000 2.971 356 V HA 0.363 4.481 4.120 -0.003 0.000 0.309 356 V C -0.889 175.213 176.094 0.012 0.000 1.130 356 V CA -0.779 61.532 62.300 0.019 0.000 0.964 356 V CB 2.284 34.125 31.823 0.029 0.000 1.029 356 V HN 0.031 nan 8.190 nan 0.000 0.427 357 L N 2.298 123.531 121.223 0.018 0.000 2.333 357 L HA 0.562 4.900 4.340 -0.003 0.000 0.280 357 L C -0.598 176.258 176.870 -0.023 0.000 1.004 357 L CA -0.489 54.352 54.840 0.002 0.000 0.820 357 L CB 1.832 43.898 42.059 0.012 0.000 1.247 357 L HN 0.613 nan 8.230 nan 0.000 0.416 358 D N 2.105 122.478 120.400 -0.045 0.000 2.350 358 D HA 0.405 5.043 4.640 -0.003 0.000 0.249 358 D C -0.990 175.244 176.300 -0.109 0.000 1.119 358 D CA 0.115 54.065 54.000 -0.083 0.000 0.886 358 D CB 1.391 42.140 40.800 -0.085 0.000 1.195 358 D HN 0.117 nan 8.370 nan 0.000 0.437 359 V N 5.093 124.915 119.914 -0.154 0.000 2.482 359 V HA 0.377 4.495 4.120 -0.003 0.000 0.295 359 V C -0.291 175.583 176.094 -0.367 0.000 1.026 359 V CA -0.982 61.165 62.300 -0.254 0.000 0.856 359 V CB 1.486 33.196 31.823 -0.188 0.000 1.001 359 V HN 0.649 nan 8.190 nan 0.000 0.424 360 N N 3.438 121.860 118.700 -0.464 0.000 2.240 360 N HA 0.504 5.242 4.740 -0.003 0.000 0.302 360 N C -1.199 174.017 175.510 -0.489 0.000 1.106 360 N CA -0.462 52.375 53.050 -0.356 0.000 0.778 360 N CB 2.274 40.654 38.487 -0.179 0.000 1.431 360 N HN 0.444 nan 8.380 nan 0.000 0.479 361 F N 1.650 121.647 119.950 0.079 0.000 2.855 361 F HA 0.326 4.851 4.527 -0.003 0.000 0.317 361 F C 1.599 177.500 175.800 0.170 0.000 1.169 361 F CA 0.109 58.220 58.000 0.185 0.000 1.299 361 F CB 0.346 39.476 39.000 0.217 0.000 0.962 361 F HN 0.794 nan 8.300 nan 0.000 0.506 362 G N 1.339 110.164 108.800 0.042 0.000 2.672 362 G HA2 -0.368 3.589 3.960 -0.003 0.000 0.324 362 G HA3 -0.368 3.589 3.960 -0.003 0.000 0.324 362 G C 0.022 174.857 174.900 -0.108 0.000 1.286 362 G CA 0.050 44.988 45.100 -0.270 0.000 1.004 362 G HN 0.113 nan 8.290 nan 0.000 0.548 363 I N 2.356 122.832 120.570 -0.157 0.000 2.357 363 I HA 0.229 4.397 4.170 -0.003 0.000 0.300 363 I C 1.496 177.794 176.117 0.302 0.000 1.159 363 I CA 0.500 61.876 61.300 0.127 0.000 1.339 363 I CB 0.477 38.609 38.000 0.221 0.000 1.458 363 I HN 0.591 nan 8.210 nan 0.000 0.577 364 E N 2.481 122.806 120.200 0.208 0.000 2.187 364 E HA -0.279 4.069 4.350 -0.003 0.000 0.199 364 E C 2.061 178.749 176.600 0.147 0.000 1.004 364 E CA 1.669 58.186 56.400 0.195 0.000 0.813 364 E CB -0.023 29.762 29.700 0.141 0.000 0.736 364 E HN 0.810 nan 8.360 nan 0.000 0.468 365 S N 0.317 116.092 115.700 0.126 0.000 2.474 365 S HA -0.172 4.296 4.470 -0.003 0.000 0.235 365 S C 1.911 176.564 174.600 0.088 0.000 0.997 365 S CA 0.898 59.150 58.200 0.086 0.000 0.949 365 S CB 0.093 63.336 63.200 0.071 0.000 0.766 365 S HN 0.071 nan 8.310 nan 0.000 0.517 366 Q N 0.247 120.138 119.800 0.152 0.000 2.425 366 Q HA 0.406 4.744 4.340 -0.003 0.000 0.204 366 Q C -0.620 175.393 176.000 0.022 0.000 0.933 366 Q CA 0.289 56.157 55.803 0.107 0.000 0.939 366 Q CB -0.052 28.836 28.738 0.249 0.000 1.044 366 Q HN 0.618 nan 8.270 nan 0.000 0.513 367 I N 0.227 120.846 120.570 0.082 0.000 2.603 367 I HA 0.185 4.353 4.170 -0.003 0.000 0.300 367 I C -0.509 175.612 176.117 0.007 0.000 1.017 367 I CA -1.234 60.091 61.300 0.042 0.000 1.098 367 I CB 1.630 39.735 38.000 0.175 0.000 1.279 367 I HN -0.156 nan 8.210 nan 0.000 0.437 368 D N 4.224 124.615 120.400 -0.015 0.000 2.346 368 D HA 0.021 4.659 4.640 -0.003 0.000 0.260 368 D C 1.122 177.422 176.300 0.001 0.000 1.252 368 D CA 0.260 54.255 54.000 -0.010 0.000 0.895 368 D CB 1.139 41.928 40.800 -0.019 0.000 1.097 368 D HN 0.375 nan 8.370 nan 0.000 0.489 369 V N 5.984 125.877 119.914 -0.035 0.000 2.363 369 V HA -0.321 3.797 4.120 -0.003 0.000 0.254 369 V C 2.171 178.221 176.094 -0.074 0.000 1.074 369 V CA 2.089 64.346 62.300 -0.072 0.000 1.069 369 V CB -0.231 31.556 31.823 -0.060 0.000 0.659 369 V HN 0.623 nan 8.190 nan 0.000 0.455 370 R N -1.552 118.927 120.500 -0.035 0.000 2.120 370 R HA -0.193 4.145 4.340 -0.003 0.000 0.234 370 R C 2.230 178.523 176.300 -0.011 0.000 1.123 370 R CA 2.062 58.142 56.100 -0.032 0.000 0.975 370 R CB -0.556 29.732 30.300 -0.022 0.000 0.866 370 R HN 0.787 nan 8.270 nan 0.000 0.446 371 Y N 0.801 121.030 120.300 -0.118 0.000 2.263 371 Y HA -0.177 4.371 4.550 -0.003 0.000 0.292 371 Y C 2.104 177.905 175.900 -0.165 0.000 1.130 371 Y CA 1.012 59.050 58.100 -0.103 0.000 1.179 371 Y CB 0.076 38.489 38.460 -0.079 0.000 0.998 371 Y HN -0.236 nan 8.280 nan 0.000 0.532 372 V N 0.857 120.548 119.914 -0.372 0.000 2.343 372 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 372 V C 2.032 177.932 176.094 -0.323 0.000 1.051 372 V CA 2.348 64.230 62.300 -0.696 0.000 1.036 372 V CB -0.541 30.872 31.823 -0.682 0.000 0.654 372 V HN 0.448 nan 8.190 nan 0.000 0.451 373 E N -0.250 119.830 120.200 -0.200 0.000 2.110 373 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 373 E C 2.252 178.810 176.600 -0.070 0.000 0.988 373 E CA 1.298 57.631 56.400 -0.111 0.000 0.804 373 E CB -0.106 29.544 29.700 -0.084 0.000 0.745 373 E HN 0.501 nan 8.360 nan 0.000 0.458 374 K N 0.442 120.779 120.400 -0.105 0.000 2.116 374 K HA -0.065 4.253 4.320 -0.003 0.000 0.203 374 K C 2.009 178.604 176.600 -0.009 0.000 1.052 374 K CA 0.469 56.716 56.287 -0.068 0.000 0.952 374 K CB 0.231 32.659 32.500 -0.120 0.000 0.729 374 K HN 0.009 nan 8.250 nan 0.000 0.446 375 I N 1.058 121.559 120.570 -0.114 0.000 2.252 375 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 375 I C 2.220 178.398 176.117 0.102 0.000 1.102 375 I CA 0.975 62.262 61.300 -0.021 0.000 1.385 375 I CB -0.692 37.278 38.000 -0.050 0.000 1.064 375 I HN -0.014 nan 8.210 nan 0.000 0.414 376 V N 0.757 120.738 119.914 0.111 0.000 2.407 376 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 376 V C 2.569 178.746 176.094 0.137 0.000 1.055 376 V CA 1.953 64.355 62.300 0.170 0.000 1.049 376 V CB -0.688 31.230 31.823 0.159 0.000 0.662 376 V HN 0.512 nan 8.190 nan 0.000 0.455 377 Q N -0.640 119.232 119.800 0.119 0.000 2.172 377 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 377 Q C 2.110 178.270 176.000 0.266 0.000 0.964 377 Q CA 1.892 57.795 55.803 0.167 0.000 0.855 377 Q CB -0.010 28.850 28.738 0.204 0.000 0.918 377 Q HN 0.646 nan 8.270 nan 0.000 0.444 378 T N 1.284 115.986 114.554 0.247 0.000 2.809 378 T HA 0.006 4.354 4.350 -0.003 0.000 0.260 378 T C 1.809 176.633 174.700 0.207 0.000 1.039 378 T CA 0.809 63.068 62.100 0.266 0.000 1.141 378 T CB -0.111 68.909 68.868 0.253 0.000 0.869 378 T HN 0.224 nan 8.240 nan 0.000 0.437 379 L N 0.895 122.203 121.223 0.143 0.000 2.079 379 L HA -0.070 4.268 4.340 -0.003 0.000 0.210 379 L C -0.614 176.291 176.870 0.059 0.000 1.081 379 L CA 1.436 56.336 54.840 0.100 0.000 0.752 379 L CB -1.767 40.347 42.059 0.093 0.000 0.896 379 L HN 0.203 nan 8.230 nan 0.000 0.433 380 P HA -0.157 nan 4.420 nan 0.000 0.220 380 P C 1.011 178.182 177.300 -0.215 0.000 1.148 380 P CA 1.386 64.402 63.100 -0.141 0.000 0.803 380 P CB 0.026 31.528 31.700 -0.330 0.000 0.782 381 Y N -0.918 119.380 120.300 -0.004 0.000 2.231 381 Y HA -0.102 4.446 4.550 -0.003 0.000 0.294 381 Y C 2.338 178.237 175.900 -0.001 0.000 1.120 381 Y CA 0.836 58.934 58.100 -0.003 0.000 1.141 381 Y CB -1.055 37.400 38.460 -0.008 0.000 1.022 381 Y HN -0.215 nan 8.280 nan 0.000 0.523 382 V N -2.396 117.612 119.914 0.157 0.000 2.591 382 V HA -0.114 4.004 4.120 -0.003 0.000 0.249 382 V C 1.859 177.988 176.094 0.059 0.000 1.053 382 V CA 1.838 64.191 62.300 0.089 0.000 1.068 382 V CB -0.811 31.052 31.823 0.066 0.000 0.689 382 V HN 0.403 nan 8.190 nan 0.000 0.462 383 S N -0.802 114.929 115.700 0.051 0.000 2.524 383 S HA 0.079 4.547 4.470 -0.003 0.000 0.216 383 S C 1.244 175.859 174.600 0.025 0.000 0.987 383 S CA 0.526 58.749 58.200 0.037 0.000 0.909 383 S CB -0.371 62.852 63.200 0.038 0.000 0.781 383 S HN 0.635 nan 8.310 nan 0.000 0.521 384 N N -0.010 118.698 118.700 0.013 0.000 2.951 384 N HA -0.143 4.595 4.740 -0.003 0.000 0.213 384 N C 0.094 175.596 175.510 -0.013 0.000 0.877 384 N CA 1.362 54.408 53.050 -0.006 0.000 1.042 384 N CB -1.815 36.679 38.487 0.010 0.000 1.005 384 N HN 0.796 nan 8.380 nan 0.000 0.604 385 V N -2.329 117.588 119.914 0.005 0.000 2.975 385 V HA 0.850 4.968 4.120 -0.003 0.000 0.318 385 V C -2.343 173.781 176.094 0.051 0.000 1.077 385 V CA -1.831 60.483 62.300 0.023 0.000 1.000 385 V CB 1.916 33.757 31.823 0.030 0.000 1.066 385 V HN -0.197 nan 8.190 nan 0.000 0.452 386 P HA 0.426 nan 4.420 nan 0.000 0.272 386 P C -0.888 176.499 177.300 0.146 0.000 1.240 386 P CA -0.245 62.958 63.100 0.172 0.000 0.791 386 P CB 0.422 32.210 31.700 0.146 0.000 0.978 387 L N 0.248 121.577 121.223 0.177 0.000 2.330 387 L HA 0.531 4.869 4.340 -0.003 0.000 0.271 387 L C 0.442 177.260 176.870 -0.086 0.000 1.013 387 L CA -0.720 54.153 54.840 0.056 0.000 0.816 387 L CB 1.845 43.986 42.059 0.136 0.000 1.287 387 L HN 0.276 nan 8.230 nan 0.000 0.435 388 S N 2.646 118.297 115.700 -0.081 0.000 2.448 388 S HA 0.499 4.967 4.470 -0.003 0.000 0.320 388 S C -0.533 173.956 174.600 -0.186 0.000 1.071 388 S CA -0.686 57.436 58.200 -0.130 0.000 1.113 388 S CB 0.086 63.232 63.200 -0.090 0.000 0.972 388 S HN 0.448 nan 8.310 nan 0.000 0.465 389 L N 4.656 125.723 121.223 -0.260 0.000 2.342 389 L HA 0.325 4.663 4.340 -0.003 0.000 0.285 389 L C 0.212 176.760 176.870 -0.536 0.000 1.095 389 L CA -0.425 54.261 54.840 -0.257 0.000 0.843 389 L CB 0.363 42.369 42.059 -0.088 0.000 1.201 389 L HN 0.602 nan 8.230 nan 0.000 0.445 390 D N 5.834 126.042 120.400 -0.321 0.000 2.500 390 D HA 0.418 5.056 4.640 -0.003 0.000 0.219 390 D C -0.521 175.686 176.300 -0.156 0.000 1.137 390 D CA -0.082 53.728 54.000 -0.317 0.000 0.946 390 D CB 0.263 40.937 40.800 -0.210 0.000 1.022 390 D HN 0.280 nan 8.370 nan 0.000 0.518 391 I N 2.225 122.698 120.570 -0.162 0.000 2.582 391 I HA 0.190 4.358 4.170 -0.003 0.000 0.292 391 I C 1.148 177.387 176.117 0.203 0.000 1.066 391 I CA -0.652 60.729 61.300 0.136 0.000 1.053 391 I CB 2.608 40.793 38.000 0.307 0.000 1.241 391 I HN 0.145 nan 8.210 nan 0.000 0.421 392 Q N 3.221 123.111 119.800 0.151 0.000 2.178 392 Q HA 0.084 4.422 4.340 -0.003 0.000 0.195 392 Q C 0.912 176.981 176.000 0.115 0.000 0.960 392 Q CA 0.374 56.251 55.803 0.123 0.000 0.843 392 Q CB 0.346 29.126 28.738 0.070 0.000 0.927 392 Q HN 0.622 nan 8.270 nan 0.000 0.487 393 N N 0.988 119.746 118.700 0.098 0.000 2.468 393 N HA -0.081 4.657 4.740 -0.003 0.000 0.265 393 N C 0.915 176.451 175.510 0.044 0.000 1.199 393 N CA -0.014 53.072 53.050 0.060 0.000 0.928 393 N CB 1.569 40.086 38.487 0.049 0.000 1.059 393 N HN 0.105 nan 8.380 nan 0.000 0.467 394 V N 3.906 123.824 119.914 0.007 0.000 2.332 394 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 394 V C 1.923 177.995 176.094 -0.037 0.000 1.055 394 V CA 2.574 64.852 62.300 -0.037 0.000 1.038 394 V CB -0.554 31.238 31.823 -0.051 0.000 0.651 394 V HN 0.844 nan 8.190 nan 0.000 0.450 395 D N -0.823 119.565 120.400 -0.020 0.000 2.097 395 D HA -0.202 4.436 4.640 -0.003 0.000 0.195 395 D C 1.925 178.206 176.300 -0.031 0.000 0.989 395 D CA 1.702 55.687 54.000 -0.024 0.000 0.827 395 D CB -0.244 40.546 40.800 -0.016 0.000 0.966 395 D HN 0.383 nan 8.370 nan 0.000 0.456 396 L N 0.107 121.323 121.223 -0.012 0.000 2.141 396 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 396 L C 2.221 179.090 176.870 -0.002 0.000 1.094 396 L CA 1.595 56.425 54.840 -0.015 0.000 0.763 396 L CB -0.836 41.230 42.059 0.012 0.000 0.908 396 L HN 0.062 nan 8.230 nan 0.000 0.437 397 T N -0.849 113.716 114.554 0.020 0.000 2.737 397 T HA -0.227 4.121 4.350 -0.003 0.000 0.265 397 T C 1.703 176.352 174.700 -0.084 0.000 1.038 397 T CA 1.557 63.669 62.100 0.021 0.000 1.144 397 T CB -0.125 68.672 68.868 -0.118 0.000 0.866 397 T HN 0.498 nan 8.240 nan 0.000 0.434 398 E N 0.982 121.122 120.200 -0.101 0.000 2.097 398 E HA -0.219 4.129 4.350 -0.003 0.000 0.196 398 E C 2.325 178.765 176.600 -0.267 0.000 1.000 398 E CA 1.169 57.498 56.400 -0.119 0.000 0.804 398 E CB -0.024 29.665 29.700 -0.018 0.000 0.740 398 E HN 0.386 nan 8.360 nan 0.000 0.454 399 R N -0.109 120.280 120.500 -0.187 0.000 2.096 399 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 399 R C 2.416 178.576 176.300 -0.233 0.000 1.127 399 R CA 1.151 57.121 56.100 -0.215 0.000 0.968 399 R CB -0.255 29.962 30.300 -0.138 0.000 0.861 399 R HN 0.220 nan 8.270 nan 0.000 0.440 400 A N 0.994 123.729 122.820 -0.143 0.000 1.897 400 A HA -0.076 4.242 4.320 -0.003 0.000 0.215 400 A C 2.137 179.660 177.584 -0.102 0.000 1.181 400 A CA 0.938 52.933 52.037 -0.070 0.000 0.620 400 A CB -0.433 18.603 19.000 0.059 0.000 0.821 400 A HN 0.154 nan 8.150 nan 0.000 0.443 401 L N -0.074 121.057 121.223 -0.153 0.000 2.046 401 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 401 L C 2.870 179.507 176.870 -0.389 0.000 1.077 401 L CA 1.795 56.537 54.840 -0.164 0.000 0.747 401 L CB -0.547 41.454 42.059 -0.097 0.000 0.896 401 L HN 0.543 nan 8.230 nan 0.000 0.432 402 R N 0.694 120.699 120.500 -0.825 0.000 2.120 402 R HA -0.089 4.249 4.340 -0.003 0.000 0.234 402 R C 1.813 177.469 176.300 -1.074 0.000 1.123 402 R CA 1.384 56.867 56.100 -1.027 0.000 0.975 402 R CB -0.596 29.062 30.300 -1.070 0.000 0.866 402 R HN 0.252 nan 8.270 nan 0.000 0.446 403 A N 0.294 122.587 122.820 -0.879 0.000 2.345 403 A HA 0.094 4.412 4.320 -0.003 0.000 0.225 403 A C -0.257 177.140 177.584 -0.311 0.000 1.243 403 A CA -0.575 50.928 52.037 -0.892 0.000 0.875 403 A CB -0.194 18.511 19.000 -0.490 0.000 0.929 403 A HN 0.428 nan 8.150 nan 0.000 0.502 404 Y N 2.181 122.313 120.300 -0.280 0.000 2.359 404 Y HA 0.365 4.913 4.550 -0.004 0.000 0.334 404 Y C -2.196 173.670 175.900 -0.058 0.000 1.058 404 Y CA -2.331 55.704 58.100 -0.108 0.000 1.244 404 Y CB 1.066 39.480 38.460 -0.077 0.000 1.187 404 Y HN 0.094 nan 8.280 nan 0.000 0.510 405 P HA 0.283 nan 4.420 nan 0.000 0.231 405 P C -0.005 176.976 177.300 -0.531 0.000 1.811 405 P CA 0.770 63.586 63.100 -0.474 0.000 1.051 405 P CB -0.031 31.468 31.700 -0.335 0.000 1.951 406 G N 1.567 110.255 108.800 -0.187 0.000 2.302 406 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.264 406 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.264 406 G C -1.628 173.446 174.900 0.291 0.000 1.335 406 G CA -0.942 44.202 45.100 0.074 0.000 0.982 406 G HN 0.437 nan 8.290 nan 0.000 0.473 407 R N 0.779 121.430 120.500 0.252 0.000 2.239 407 R HA 0.596 4.934 4.340 -0.003 0.000 0.332 407 R C 0.747 177.047 176.300 0.001 0.000 0.988 407 R CA 0.263 56.415 56.100 0.087 0.000 0.859 407 R CB 0.778 31.061 30.300 -0.028 0.000 1.148 407 R HN 0.931 nan 8.270 nan 0.000 0.482 408 S N 3.640 119.196 115.700 -0.240 0.000 2.681 408 S HA 0.374 4.842 4.470 -0.003 0.000 0.270 408 S C -0.351 174.111 174.600 -0.230 0.000 1.209 408 S CA -0.883 57.018 58.200 -0.498 0.000 0.988 408 S CB 1.268 63.870 63.200 -0.996 0.000 1.006 408 S HN 0.450 nan 8.310 nan 0.000 0.558 409 L N 1.170 122.280 121.223 -0.188 0.000 2.313 409 L HA 0.642 4.980 4.340 -0.003 0.000 0.283 409 L C -1.288 175.538 176.870 -0.073 0.000 1.013 409 L CA -0.886 53.907 54.840 -0.079 0.000 0.816 409 L CB 0.959 43.001 42.059 -0.029 0.000 1.236 409 L HN 0.752 nan 8.230 nan 0.000 0.419 410 F N 5.106 125.005 119.950 -0.085 0.000 2.404 410 F HA 0.414 4.939 4.527 -0.003 0.000 0.354 410 F C 0.338 176.110 175.800 -0.046 0.000 1.122 410 F CA -0.424 57.534 58.000 -0.070 0.000 1.080 410 F CB 0.690 39.659 39.000 -0.053 0.000 1.131 410 F HN 0.611 nan 8.300 nan 0.000 0.471 411 N N 4.792 122.961 118.700 -0.885 0.000 2.482 411 N HA 0.152 4.890 4.740 -0.003 0.000 0.242 411 N C -0.660 174.605 175.510 -0.407 0.000 1.100 411 N CA 0.790 53.550 53.050 -0.482 0.000 0.946 411 N CB 0.060 38.329 38.487 -0.363 0.000 1.227 411 N HN 0.818 nan 8.380 nan 0.000 0.508 412 S N 1.783 117.414 115.700 -0.116 0.000 3.525 412 S HA -0.118 4.350 4.470 -0.003 0.000 0.855 412 S C -0.589 174.091 174.600 0.133 0.000 1.234 412 S CA 0.120 58.342 58.200 0.037 0.000 0.819 412 S CB -1.151 62.039 63.200 -0.017 0.000 0.530 412 S HN 0.997 nan 8.310 nan 0.000 0.289 413 A N 3.508 126.381 122.820 0.088 0.000 2.371 413 A HA 0.767 5.085 4.320 -0.003 0.000 0.311 413 A C 0.045 177.641 177.584 0.020 0.000 1.068 413 A CA -0.901 51.169 52.037 0.054 0.000 0.744 413 A CB 1.291 20.306 19.000 0.026 0.000 1.239 413 A HN 0.913 nan 8.150 nan 0.000 0.435 414 K N 0.399 120.798 120.400 -0.002 0.000 2.117 414 K HA 0.460 4.778 4.320 -0.003 0.000 0.240 414 K C -0.403 176.188 176.600 -0.016 0.000 1.031 414 K CA -0.570 55.696 56.287 -0.034 0.000 0.909 414 K CB 1.097 33.559 32.500 -0.063 0.000 1.097 414 K HN 0.375 nan 8.250 nan 0.000 0.492 415 V N 2.530 122.423 119.914 -0.036 0.000 2.229 415 V HA 0.019 4.137 4.120 -0.003 0.000 0.245 415 V C -0.310 175.822 176.094 0.063 0.000 1.243 415 V CA 0.301 62.631 62.300 0.049 0.000 1.176 415 V CB -0.702 31.204 31.823 0.138 0.000 1.323 415 V HN 0.620 nan 8.190 nan 0.000 0.499 416 D N 3.247 123.668 120.400 0.036 0.000 2.602 416 D HA 0.155 4.793 4.640 -0.003 0.000 0.245 416 D C 0.930 177.239 176.300 0.015 0.000 1.325 416 D CA -0.432 53.587 54.000 0.032 0.000 0.952 416 D CB 1.812 42.619 40.800 0.011 0.000 1.317 416 D HN 0.252 nan 8.370 nan 0.000 0.577 417 E N 2.349 122.565 120.200 0.026 0.000 2.132 417 E HA -0.296 4.052 4.350 -0.003 0.000 0.218 417 E C 1.212 177.803 176.600 -0.016 0.000 1.058 417 E CA 1.700 58.112 56.400 0.020 0.000 0.882 417 E CB 0.148 29.866 29.700 0.031 0.000 0.774 417 E HN 0.722 nan 8.360 nan 0.000 0.467 418 E N 0.290 120.479 120.200 -0.017 0.000 2.051 418 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 418 E C 2.175 178.737 176.600 -0.063 0.000 0.991 418 E CA 1.383 57.760 56.400 -0.038 0.000 0.799 418 E CB -0.061 29.625 29.700 -0.022 0.000 0.748 418 E HN 0.276 nan 8.360 nan 0.000 0.449 419 E N 0.286 120.458 120.200 -0.048 0.000 2.051 419 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 419 E C 2.276 178.819 176.600 -0.095 0.000 0.991 419 E CA 0.977 57.343 56.400 -0.056 0.000 0.799 419 E CB -0.081 29.602 29.700 -0.029 0.000 0.748 419 E HN 0.295 nan 8.360 nan 0.000 0.449 420 L N 0.954 122.120 121.223 -0.095 0.000 2.017 420 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 420 L C 1.432 178.138 176.870 -0.274 0.000 1.073 420 L CA 0.973 55.723 54.840 -0.150 0.000 0.745 420 L CB -0.388 41.611 42.059 -0.099 0.000 0.894 420 L HN 0.198 nan 8.230 nan 0.000 0.432 424 I N 2.168 122.443 120.570 -0.492 0.000 2.252 424 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 424 I C 1.565 177.377 176.117 -0.508 0.000 1.102 424 I CA 1.215 62.065 61.300 -0.751 0.000 1.385 424 I CB -0.203 37.259 38.000 -0.898 0.000 1.064 424 I HN 0.229 nan 8.210 nan 0.000 0.414 425 N N 0.883 119.360 118.700 -0.372 0.000 2.166 425 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 425 N C 1.950 177.318 175.510 -0.237 0.000 1.019 425 N CA 1.284 54.177 53.050 -0.261 0.000 0.856 425 N CB -0.363 37.998 38.487 -0.210 0.000 0.993 425 N HN 0.332 nan 8.380 nan 0.000 0.426 426 L N 0.552 121.642 121.223 -0.221 0.000 2.093 426 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 426 L C 2.210 179.012 176.870 -0.115 0.000 1.085 426 L CA 0.708 55.465 54.840 -0.138 0.000 0.755 426 L CB -0.353 41.638 42.059 -0.112 0.000 0.904 426 L HN 0.122 nan 8.230 nan 0.000 0.435 427 L N -0.480 120.654 121.223 -0.148 0.000 2.093 427 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 427 L C 2.576 179.461 176.870 0.024 0.000 1.085 427 L CA 1.268 56.096 54.840 -0.021 0.000 0.755 427 L CB -0.431 41.674 42.059 0.077 0.000 0.904 427 L HN 0.205 nan 8.230 nan 0.000 0.435 428 K N 0.105 120.488 120.400 -0.029 0.000 2.147 428 K HA -0.215 4.103 4.320 -0.003 0.000 0.205 428 K C 2.134 178.664 176.600 -0.116 0.000 1.049 428 K CA 1.190 57.476 56.287 -0.003 0.000 0.936 428 K CB 0.001 32.482 32.500 -0.033 0.000 0.722 428 K HN 0.203 nan 8.250 nan 0.000 0.446 429 K N -0.206 120.035 120.400 -0.264 0.000 2.166 429 K HA -0.062 4.256 4.320 -0.003 0.000 0.201 429 K C 0.931 177.242 176.600 -0.481 0.000 1.052 429 K CA 0.930 56.941 56.287 -0.461 0.000 0.969 429 K CB 0.255 32.291 32.500 -0.773 0.000 0.761 429 K HN 0.059 nan 8.250 nan 0.000 0.459 430 Y N -0.061 120.206 120.300 -0.056 0.000 2.467 430 Y HA 0.338 4.886 4.550 -0.004 0.000 0.250 430 Y C 0.643 176.494 175.900 -0.082 0.000 1.155 430 Y CA 0.060 58.119 58.100 -0.068 0.000 1.249 430 Y CB 1.024 39.435 38.460 -0.081 0.000 1.146 430 Y HN 0.239 nan 8.280 nan 0.000 0.524 431 G N -0.318 108.498 108.800 0.027 0.000 2.730 431 G HA2 0.399 4.357 3.960 -0.003 0.000 0.686 431 G HA3 0.399 4.357 3.960 -0.003 0.000 0.686 431 G C -0.156 174.750 174.900 0.009 0.000 1.343 431 G CA -0.303 44.789 45.100 -0.013 0.000 0.826 431 G HN 1.067 nan 8.290 nan 0.000 0.582 432 G N -1.555 107.227 108.800 -0.031 0.000 2.357 432 G HA2 0.630 4.588 3.960 -0.003 0.000 0.643 432 G HA3 0.630 4.588 3.960 -0.003 0.000 0.643 432 G C -0.140 174.731 174.900 -0.048 0.000 1.358 432 G CA 0.563 45.637 45.100 -0.044 0.000 0.986 432 G HN 2.842 nan 8.290 nan 0.000 0.620 433 T N -2.263 112.242 114.554 -0.081 0.000 2.940 433 T HA 0.842 5.190 4.350 -0.003 0.000 0.288 433 T C -0.737 174.029 174.700 0.111 0.000 1.045 433 T CA -0.777 61.277 62.100 -0.077 0.000 1.018 433 T CB 2.203 70.880 68.868 -0.318 0.000 1.151 433 T HN 1.755 nan 8.240 nan 0.000 0.529 434 L N 0.547 121.870 121.223 0.168 0.000 2.431 434 L HA 0.660 4.998 4.340 -0.003 0.000 0.266 434 L C -1.289 175.616 176.870 0.059 0.000 0.978 434 L CA -1.056 53.893 54.840 0.182 0.000 0.822 434 L CB 1.648 43.866 42.059 0.265 0.000 1.310 434 L HN 0.784 nan 8.230 nan 0.000 0.409 435 I N 5.056 125.645 120.570 0.031 0.000 2.342 435 I HA 0.363 4.531 4.170 -0.003 0.000 0.291 435 I C -0.627 175.469 176.117 -0.035 0.000 1.010 435 I CA -0.727 60.547 61.300 -0.043 0.000 1.308 435 I CB 1.545 39.521 38.000 -0.041 0.000 1.400 435 I HN 0.252 nan 8.210 nan 0.000 0.488 436 V N 7.457 127.312 119.914 -0.100 0.000 2.357 436 V HA 0.235 4.353 4.120 -0.003 0.000 0.284 436 V C -0.144 176.009 176.094 0.098 0.000 1.018 436 V CA -0.656 61.635 62.300 -0.016 0.000 0.841 436 V CB 1.598 33.371 31.823 -0.084 0.000 0.991 436 V HN 0.400 nan 8.190 nan 0.000 0.437 437 L N 6.930 128.189 121.223 0.060 0.000 2.319 437 L HA 0.463 4.801 4.340 -0.003 0.000 0.280 437 L C -0.035 176.848 176.870 0.021 0.000 1.099 437 L CA 0.581 55.446 54.840 0.041 0.000 0.828 437 L CB 0.527 42.576 42.059 -0.016 0.000 1.150 437 L HN 0.481 nan 8.230 nan 0.000 0.442 441 K N -0.122 120.291 120.400 0.021 0.000 2.057 441 K HA -0.020 4.298 4.320 -0.003 0.000 0.207 441 K C 0.029 176.630 176.600 0.001 0.000 1.049 441 K CA 1.596 57.889 56.287 0.011 0.000 0.931 441 K CB -0.079 32.439 32.500 0.029 0.000 0.714 441 K HN 0.299 nan 8.250 nan 0.000 0.440 442 D N 0.301 120.718 120.400 0.028 0.000 2.272 442 D HA 0.107 4.745 4.640 -0.003 0.000 0.247 442 D C -0.899 175.405 176.300 0.007 0.000 0.990 442 D CA -0.377 53.638 54.000 0.024 0.000 0.931 442 D CB 2.041 42.871 40.800 0.051 0.000 1.195 442 D HN 0.031 nan 8.370 nan 0.000 0.477 443 V N 0.730 120.643 119.914 -0.001 0.000 2.614 443 V HA 0.429 4.547 4.120 -0.003 0.000 0.291 443 V C -2.205 173.915 176.094 0.043 0.000 1.049 443 V CA -1.096 61.197 62.300 -0.010 0.000 1.038 443 V CB 0.751 32.565 31.823 -0.015 0.000 0.980 443 V HN 0.409 nan 8.190 nan 0.000 0.481 444 P HA 0.377 nan 4.420 nan 0.000 0.274 444 P C -0.678 176.661 177.300 0.065 0.000 1.246 444 P CA -0.402 62.773 63.100 0.126 0.000 0.795 444 P CB 0.941 32.753 31.700 0.186 0.000 1.006 445 K N 0.071 120.504 120.400 0.054 0.000 2.826 445 K HA 0.295 4.613 4.320 -0.003 0.000 0.206 445 K C -0.066 176.559 176.600 0.041 0.000 1.116 445 K CA -0.086 56.224 56.287 0.038 0.000 1.045 445 K CB 0.198 32.713 32.500 0.026 0.000 0.758 445 K HN 0.716 nan 8.250 nan 0.000 0.465 446 S N -1.764 113.967 115.700 0.051 0.000 2.611 446 S HA 0.265 4.733 4.470 -0.003 0.000 0.270 446 S C 0.313 174.962 174.600 0.082 0.000 1.131 446 S CA -0.825 57.414 58.200 0.065 0.000 0.826 446 S CB 0.321 63.539 63.200 0.031 0.000 1.095 446 S HN -0.037 nan 8.310 nan 0.000 0.461 447 F N 1.972 121.904 119.950 -0.029 0.000 2.134 447 F HA 0.072 4.598 4.527 -0.002 0.000 0.299 447 F C 2.248 177.987 175.800 -0.101 0.000 1.097 447 F CA 2.430 60.392 58.000 -0.063 0.000 1.264 447 F CB -0.559 38.394 39.000 -0.078 0.000 1.001 447 F HN 0.897 nan 8.300 nan 0.000 0.479 448 E N 0.781 120.723 120.200 -0.430 0.000 2.085 448 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 448 E C 1.998 178.373 176.600 -0.376 0.000 0.994 448 E CA 2.164 58.254 56.400 -0.516 0.000 0.801 448 E CB -0.497 29.052 29.700 -0.251 0.000 0.743 448 E HN 0.648 nan 8.360 nan 0.000 0.453 449 E N -0.245 119.832 120.200 -0.205 0.000 2.110 449 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 449 E C 2.347 178.909 176.600 -0.065 0.000 0.988 449 E CA 0.942 57.261 56.400 -0.136 0.000 0.804 449 E CB -0.125 29.564 29.700 -0.018 0.000 0.745 449 E HN 0.202 nan 8.360 nan 0.000 0.458 450 R N 0.889 121.364 120.500 -0.043 0.000 2.115 450 R HA -0.104 4.234 4.340 -0.003 0.000 0.230 450 R C 2.351 178.621 176.300 -0.051 0.000 1.111 450 R CA 1.222 57.356 56.100 0.057 0.000 0.976 450 R CB -0.116 30.223 30.300 0.065 0.000 0.870 450 R HN 0.006 nan 8.270 nan 0.000 0.445 451 K N 1.424 121.612 120.400 -0.354 0.000 2.148 451 K HA -0.158 4.160 4.320 -0.003 0.000 0.204 451 K C 1.494 178.015 176.600 -0.132 0.000 1.050 451 K CA 1.520 57.574 56.287 -0.389 0.000 0.942 451 K CB 0.151 32.086 32.500 -0.942 0.000 0.724 451 K HN 0.158 nan 8.250 nan 0.000 0.446 452 E N -0.545 119.534 120.200 -0.203 0.000 2.106 452 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 452 E C 1.775 178.293 176.600 -0.136 0.000 0.984 452 E CA 1.302 57.586 56.400 -0.193 0.000 0.806 452 E CB -0.125 29.399 29.700 -0.292 0.000 0.750 452 E HN 0.423 nan 8.360 nan 0.000 0.458 453 Y N -0.542 119.740 120.300 -0.030 0.000 2.293 453 Y HA -0.213 4.335 4.550 -0.004 0.000 0.291 453 Y C 2.108 178.026 175.900 0.029 0.000 1.137 453 Y CA 0.785 58.887 58.100 0.004 0.000 1.202 453 Y CB -0.055 38.416 38.460 0.019 0.000 0.990 453 Y HN 0.098 nan 8.280 nan 0.000 0.537 454 F N 1.328 121.278 119.950 -0.001 0.000 2.102 454 F HA -0.205 4.321 4.527 -0.003 0.000 0.298 454 F C 1.995 177.723 175.800 -0.121 0.000 1.105 454 F CA 1.828 59.719 58.000 -0.182 0.000 1.239 454 F CB -0.446 38.414 39.000 -0.233 0.000 0.991 454 F HN 0.007 nan 8.300 nan 0.000 0.474 455 E N 0.141 120.268 120.200 -0.122 0.000 2.110 455 E HA -0.246 4.102 4.350 -0.003 0.000 0.193 455 E C 2.185 178.689 176.600 -0.160 0.000 0.988 455 E CA 1.276 57.549 56.400 -0.211 0.000 0.804 455 E CB -0.247 29.423 29.700 -0.051 0.000 0.745 455 E HN 0.412 nan 8.360 nan 0.000 0.458 456 K N 0.757 121.112 120.400 -0.076 0.000 2.097 456 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 456 K C 2.125 178.721 176.600 -0.006 0.000 1.050 456 K CA 1.031 57.302 56.287 -0.027 0.000 0.938 456 K CB -0.052 32.456 32.500 0.014 0.000 0.718 456 K HN 0.070 nan 8.250 nan 0.000 0.442 457 A N 1.462 124.285 122.820 0.005 0.000 1.902 457 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 457 A C 2.096 179.675 177.584 -0.009 0.000 1.181 457 A CA 1.219 53.289 52.037 0.056 0.000 0.623 457 A CB -0.627 18.492 19.000 0.198 0.000 0.818 457 A HN 0.313 nan 8.150 nan 0.000 0.443 458 L N -0.592 120.520 121.223 -0.186 0.000 2.083 458 L HA -0.223 4.115 4.340 -0.003 0.000 0.209 458 L C 2.660 179.496 176.870 -0.057 0.000 1.083 458 L CA 1.993 56.730 54.840 -0.172 0.000 0.752 458 L CB -0.476 41.358 42.059 -0.375 0.000 0.899 458 L HN 0.542 nan 8.230 nan 0.000 0.433 459 K N 1.029 121.393 120.400 -0.059 0.000 2.026 459 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 459 K C 2.064 178.665 176.600 0.002 0.000 1.048 459 K CA 1.470 57.741 56.287 -0.027 0.000 0.929 459 K CB -0.090 32.392 32.500 -0.030 0.000 0.713 459 K HN 0.208 nan 8.250 nan 0.000 0.439 460 I N 1.194 121.783 120.570 0.032 0.000 2.252 460 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 460 I C 2.188 178.396 176.117 0.152 0.000 1.102 460 I CA 0.985 62.339 61.300 0.089 0.000 1.385 460 I CB -0.174 37.890 38.000 0.107 0.000 1.064 460 I HN 0.172 nan 8.210 nan 0.000 0.414 461 L N 0.127 121.428 121.223 0.129 0.000 2.083 461 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 461 L C 2.627 179.589 176.870 0.154 0.000 1.083 461 L CA 1.085 56.034 54.840 0.180 0.000 0.752 461 L CB -0.574 41.587 42.059 0.170 0.000 0.899 461 L HN 0.239 nan 8.230 nan 0.000 0.433 462 E N 0.089 120.338 120.200 0.082 0.000 2.072 462 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 462 E C 2.220 178.820 176.600 0.001 0.000 0.985 462 E CA 0.900 57.330 56.400 0.049 0.000 0.801 462 E CB -0.153 29.560 29.700 0.022 0.000 0.750 462 E HN 0.377 nan 8.360 nan 0.000 0.452 463 R N 0.151 120.612 120.500 -0.066 0.000 2.120 463 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 463 R C 0.811 176.901 176.300 -0.350 0.000 1.123 463 R CA 1.278 57.240 56.100 -0.230 0.000 0.975 463 R CB -0.045 30.050 30.300 -0.342 0.000 0.866 463 R HN 0.238 nan 8.270 nan 0.000 0.446 464 H N -0.651 118.437 119.070 0.029 0.000 2.487 464 H HA 0.120 4.674 4.556 -0.004 0.000 0.290 464 H C -0.844 174.541 175.328 0.095 0.000 1.081 464 H CA -0.037 56.027 56.048 0.027 0.000 1.116 464 H CB 0.383 30.125 29.762 -0.033 0.000 1.560 464 H HN 0.160 nan 8.280 nan 0.000 0.548 465 D N 0.431 120.923 120.400 0.154 0.000 3.091 465 D HA -0.281 4.357 4.640 -0.003 0.000 0.215 465 D C -0.465 175.998 176.300 0.272 0.000 1.214 465 D CA 0.656 54.748 54.000 0.153 0.000 0.870 465 D CB -1.185 39.674 40.800 0.097 0.000 0.874 465 D HN 0.497 nan 8.370 nan 0.000 0.393 466 F N 0.573 120.559 119.950 0.060 0.000 3.051 466 F HA 0.188 4.713 4.527 -0.003 0.000 0.341 466 F C 1.654 177.494 175.800 0.066 0.000 1.227 466 F CA 0.332 58.360 58.000 0.048 0.000 1.030 466 F CB 0.067 39.090 39.000 0.037 0.000 1.381 466 F HN 0.122 nan 8.300 nan 0.000 0.507 467 S N 0.210 116.008 115.700 0.164 0.000 2.419 467 S HA -0.188 4.280 4.470 -0.003 0.000 0.235 467 S C 1.454 176.167 174.600 0.188 0.000 1.019 467 S CA 1.659 59.976 58.200 0.196 0.000 0.982 467 S CB -0.321 63.014 63.200 0.226 0.000 0.789 467 S HN 0.629 nan 8.310 nan 0.000 0.490 468 D N 0.526 120.947 120.400 0.035 0.000 2.339 468 D HA -0.002 4.636 4.640 -0.003 0.000 0.217 468 D C 0.875 177.159 176.300 -0.026 0.000 1.050 468 D CA 0.060 54.076 54.000 0.027 0.000 0.856 468 D CB -0.182 40.603 40.800 -0.025 0.000 0.922 468 D HN 0.282 nan 8.370 nan 0.000 0.518 469 R N 0.434 120.803 120.500 -0.218 0.000 2.652 469 R HA 0.275 4.613 4.340 -0.003 0.000 0.372 469 R C -0.202 176.075 176.300 -0.038 0.000 1.104 469 R CA -0.265 55.629 56.100 -0.343 0.000 1.072 469 R CB 1.461 31.091 30.300 -1.116 0.000 1.367 469 R HN 0.144 nan 8.270 nan 0.000 0.577 470 V N -2.418 117.554 119.914 0.097 0.000 2.962 470 V HA 0.663 4.781 4.120 -0.003 0.000 0.313 470 V C -0.623 175.289 176.094 -0.303 0.000 1.099 470 V CA -1.176 61.082 62.300 -0.070 0.000 0.971 470 V CB 2.457 34.087 31.823 -0.321 0.000 1.028 470 V HN 0.135 nan 8.190 nan 0.000 0.430 471 I N 2.611 122.932 120.570 -0.416 0.000 2.608 471 I HA 0.676 4.844 4.170 -0.003 0.000 0.295 471 I C -1.517 174.355 176.117 -0.407 0.000 1.049 471 I CA -0.797 60.223 61.300 -0.467 0.000 1.063 471 I CB 1.893 39.610 38.000 -0.472 0.000 1.248 471 I HN 0.697 nan 8.210 nan 0.000 0.424 472 F N 5.166 125.087 119.950 -0.048 0.000 2.408 472 F HA 0.360 4.885 4.527 -0.004 0.000 0.344 472 F C 0.146 175.951 175.800 0.009 0.000 1.112 472 F CA -0.360 57.641 58.000 0.001 0.000 1.096 472 F CB 0.997 40.016 39.000 0.032 0.000 1.129 472 F HN 0.346 nan 8.300 nan 0.000 0.486 473 D N 5.658 126.186 120.400 0.214 0.000 2.441 473 D HA 0.240 4.878 4.640 -0.003 0.000 0.231 473 D C -1.785 174.597 176.300 0.137 0.000 1.073 473 D CA -2.433 51.644 54.000 0.129 0.000 0.850 473 D CB 1.890 42.725 40.800 0.059 0.000 1.062 473 D HN 0.161 nan 8.370 nan 0.000 0.524 474 P HA 0.024 nan 4.420 nan 0.000 0.225 474 P C 0.494 177.840 177.300 0.076 0.000 1.148 474 P CA 0.662 63.831 63.100 0.116 0.000 0.779 474 P CB 0.179 31.959 31.700 0.134 0.000 0.780 475 G N -0.319 108.510 108.800 0.048 0.000 2.884 475 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.261 475 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.261 475 G C -0.428 174.462 174.900 -0.016 0.000 1.025 475 G CA -0.623 44.478 45.100 0.002 0.000 1.228 475 G HN 0.200 nan 8.290 nan 0.000 0.558 476 V N 3.277 123.157 119.914 -0.057 0.000 2.555 476 V HA 0.516 4.634 4.120 -0.003 0.000 0.286 476 V C 1.131 177.139 176.094 -0.145 0.000 1.044 476 V CA -0.005 62.208 62.300 -0.145 0.000 1.026 476 V CB 1.219 32.883 31.823 -0.264 0.000 0.981 476 V HN 0.574 nan 8.190 nan 0.000 0.480 477 L N 6.573 127.713 121.223 -0.138 0.000 2.330 477 L HA 0.533 4.871 4.340 -0.003 0.000 0.271 477 L C -2.450 174.339 176.870 -0.135 0.000 1.013 477 L CA -2.189 52.586 54.840 -0.109 0.000 0.816 477 L CB 1.994 44.013 42.059 -0.066 0.000 1.287 477 L HN 0.386 nan 8.230 nan 0.000 0.435 478 P HA 0.056 nan 4.420 nan 0.000 0.265 478 P C 0.702 177.934 177.300 -0.113 0.000 1.193 478 P CA 0.052 63.087 63.100 -0.108 0.000 0.765 478 P CB 0.663 32.325 31.700 -0.065 0.000 0.823 479 L N 2.706 123.837 121.223 -0.152 0.000 2.042 479 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 479 L C 2.408 179.210 176.870 -0.115 0.000 1.076 479 L CA 2.043 56.791 54.840 -0.154 0.000 0.749 479 L CB -1.005 40.895 42.059 -0.265 0.000 0.893 479 L HN 0.588 nan 8.230 nan 0.000 0.432 480 G N -0.956 107.777 108.800 -0.111 0.000 2.625 480 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.214 480 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.214 480 G C 0.874 175.745 174.900 -0.049 0.000 1.132 480 G CA 0.588 45.644 45.100 -0.073 0.000 0.782 480 G HN 0.433 nan 8.290 nan 0.000 0.538 481 A N 0.012 122.803 122.820 -0.049 0.000 2.911 481 A HA 0.550 4.868 4.320 -0.003 0.000 0.304 481 A C 0.600 178.166 177.584 -0.031 0.000 1.144 481 A CA -0.061 51.955 52.037 -0.035 0.000 0.988 481 A CB -0.260 18.720 19.000 -0.033 0.000 1.141 481 A HN 0.340 nan 8.150 nan 0.000 0.552 482 E N -0.571 119.611 120.200 -0.031 0.000 2.199 482 E HA -0.233 4.115 4.350 -0.003 0.000 0.208 482 E C 1.102 177.689 176.600 -0.021 0.000 1.310 482 E CA 0.343 56.730 56.400 -0.021 0.000 0.709 482 E CB -1.046 28.648 29.700 -0.011 0.000 1.127 482 E HN 0.772 nan 8.360 nan 0.000 0.354 483 G N 1.255 110.032 108.800 -0.037 0.000 2.679 483 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.212 483 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.212 483 G C 0.777 175.667 174.900 -0.018 0.000 1.137 483 G CA 0.447 45.522 45.100 -0.041 0.000 0.787 483 G HN 0.419 nan 8.290 nan 0.000 0.534 484 K N 0.730 121.129 120.400 -0.002 0.000 3.777 484 K HA -0.183 4.135 4.320 -0.003 0.000 0.276 484 K C -0.925 175.707 176.600 0.053 0.000 0.877 484 K CA 0.623 56.925 56.287 0.026 0.000 0.724 484 K CB -0.326 32.193 32.500 0.031 0.000 1.589 484 K HN 0.284 nan 8.250 nan 0.000 0.444 485 P HA -0.188 nan 4.420 nan 0.000 0.221 485 P C 1.148 178.579 177.300 0.218 0.000 1.145 485 P CA 0.964 64.163 63.100 0.164 0.000 0.795 485 P CB 0.186 32.004 31.700 0.196 0.000 0.775 486 V N 0.893 120.883 119.914 0.128 0.000 2.490 486 V HA -0.179 3.939 4.120 -0.003 0.000 0.250 486 V C 2.617 178.748 176.094 0.061 0.000 1.061 486 V CA 1.756 64.104 62.300 0.079 0.000 1.064 486 V CB -0.977 30.871 31.823 0.042 0.000 0.670 486 V HN 0.099 nan 8.190 nan 0.000 0.461 487 E N -0.119 120.133 120.200 0.085 0.000 2.150 487 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 487 E C 2.242 178.922 176.600 0.134 0.000 0.985 487 E CA 1.049 57.513 56.400 0.107 0.000 0.814 487 E CB -0.311 29.461 29.700 0.120 0.000 0.752 487 E HN 0.507 nan 8.360 nan 0.000 0.466 488 V N 1.257 121.265 119.914 0.156 0.000 2.488 488 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 488 V C 2.474 178.666 176.094 0.163 0.000 1.046 488 V CA 0.970 63.388 62.300 0.196 0.000 1.053 488 V CB -0.458 31.527 31.823 0.270 0.000 0.679 488 V HN 0.169 nan 8.190 nan 0.000 0.458 489 L N -0.330 120.963 121.223 0.117 0.000 2.083 489 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 489 L C 2.586 179.414 176.870 -0.070 0.000 1.083 489 L CA 1.649 56.474 54.840 -0.025 0.000 0.752 489 L CB -0.610 41.396 42.059 -0.089 0.000 0.899 489 L HN 0.294 nan 8.230 nan 0.000 0.433 490 K N -0.550 119.779 120.400 -0.119 0.000 2.057 490 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 490 K C 2.080 178.488 176.600 -0.320 0.000 1.049 490 K CA 1.846 57.925 56.287 -0.347 0.000 0.931 490 K CB -0.347 31.795 32.500 -0.596 0.000 0.714 490 K HN 0.282 nan 8.250 nan 0.000 0.440 491 T N 1.800 116.346 114.554 -0.013 0.000 2.708 491 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 491 T C 1.952 176.734 174.700 0.137 0.000 1.037 491 T CA 1.099 63.340 62.100 0.235 0.000 1.146 491 T CB -0.212 68.810 68.868 0.256 0.000 0.865 491 T HN 0.124 nan 8.240 nan 0.000 0.435 492 I N 1.020 121.633 120.570 0.073 0.000 2.163 492 I HA -0.216 3.952 4.170 -0.003 0.000 0.243 492 I C 2.780 178.906 176.117 0.016 0.000 1.085 492 I CA 1.593 62.921 61.300 0.048 0.000 1.347 492 I CB -0.384 37.635 38.000 0.031 0.000 1.044 492 I HN 0.349 nan 8.210 nan 0.000 0.408 493 E N 0.888 121.080 120.200 -0.013 0.000 2.085 493 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 493 E C 2.206 178.807 176.600 0.002 0.000 0.994 493 E CA 1.521 57.904 56.400 -0.028 0.000 0.801 493 E CB -0.192 29.467 29.700 -0.068 0.000 0.743 493 E HN 0.417 nan 8.360 nan 0.000 0.453 494 F N 1.206 121.088 119.950 -0.114 0.000 2.102 494 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 494 F C 1.936 177.655 175.800 -0.135 0.000 1.105 494 F CA 1.258 59.213 58.000 -0.075 0.000 1.239 494 F CB -0.090 38.947 39.000 0.063 0.000 0.991 494 F HN 0.055 nan 8.300 nan 0.000 0.474 495 I N -0.168 120.289 120.570 -0.188 0.000 2.286 495 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 495 I C 2.442 178.481 176.117 -0.131 0.000 1.115 495 I CA 1.302 62.390 61.300 -0.354 0.000 1.392 495 I CB -1.779 36.094 38.000 -0.211 0.000 1.065 495 I HN 0.141 nan 8.210 nan 0.000 0.418 496 S N 1.281 116.939 115.700 -0.071 0.000 2.368 496 S HA -0.151 4.317 4.470 -0.003 0.000 0.225 496 S C 2.121 176.676 174.600 -0.075 0.000 1.030 496 S CA 1.675 59.856 58.200 -0.031 0.000 0.999 496 S CB -0.380 62.810 63.200 -0.017 0.000 0.844 496 S HN 0.659 nan 8.310 nan 0.000 0.459 497 S N 1.222 116.840 115.700 -0.136 0.000 2.474 497 S HA 0.026 4.494 4.470 -0.003 0.000 0.235 497 S C 1.405 175.907 174.600 -0.163 0.000 0.997 497 S CA 0.659 58.773 58.200 -0.143 0.000 0.949 497 S CB -0.187 62.922 63.200 -0.153 0.000 0.766 497 S HN 0.215 nan 8.310 nan 0.000 0.517 498 K N 0.767 121.053 120.400 -0.190 0.000 2.404 498 K HA 0.272 4.590 4.320 -0.003 0.000 0.194 498 K C 1.423 177.962 176.600 -0.102 0.000 1.023 498 K CA 0.612 56.849 56.287 -0.082 0.000 1.094 498 K CB -0.267 32.278 32.500 0.075 0.000 0.841 498 K HN 0.603 nan 8.250 nan 0.000 0.523 499 G N 1.187 109.916 108.800 -0.119 0.000 2.157 499 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.248 499 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.248 499 G C -0.081 174.656 174.900 -0.272 0.000 0.979 499 G CA -0.303 44.671 45.100 -0.210 0.000 0.650 499 G HN 0.222 nan 8.290 nan 0.000 0.529 500 F N 1.327 121.298 119.950 0.034 0.000 2.397 500 F HA 0.496 5.020 4.527 -0.004 0.000 0.331 500 F C 0.961 176.756 175.800 -0.008 0.000 1.090 500 F CA -1.060 56.982 58.000 0.070 0.000 1.065 500 F CB 0.837 40.036 39.000 0.331 0.000 1.184 500 F HN -0.106 nan 8.300 nan 0.000 0.499 501 N N 0.806 119.537 118.700 0.052 0.000 2.444 501 N HA 0.260 4.998 4.740 -0.003 0.000 0.255 501 N C -0.355 175.164 175.510 0.015 0.000 1.255 501 N CA 0.298 53.298 53.050 -0.084 0.000 0.933 501 N CB 1.191 39.414 38.487 -0.441 0.000 1.143 501 N HN 0.675 nan 8.380 nan 0.000 0.453 502 T N -2.797 111.775 114.554 0.029 0.000 2.906 502 T HA 0.622 4.970 4.350 -0.003 0.000 0.295 502 T C -0.159 174.573 174.700 0.053 0.000 1.075 502 T CA -0.800 61.346 62.100 0.078 0.000 1.005 502 T CB 2.235 71.167 68.868 0.106 0.000 1.136 502 T HN 0.378 nan 8.240 nan 0.000 0.498 503 T N 0.007 114.602 114.554 0.069 0.000 2.792 503 T HA 0.735 5.083 4.350 -0.003 0.000 0.303 503 T C -1.614 173.137 174.700 0.085 0.000 1.310 503 T CA -0.270 61.866 62.100 0.060 0.000 1.007 503 T CB 1.507 70.394 68.868 0.032 0.000 1.335 503 T HN 1.527 nan 8.240 nan 0.000 0.504 504 V N -0.592 119.373 119.914 0.085 0.000 3.147 504 V HA 0.941 5.059 4.120 -0.003 0.000 0.306 504 V C 0.138 176.244 176.094 0.020 0.000 1.209 504 V CA -0.687 61.659 62.300 0.076 0.000 1.023 504 V CB 1.701 33.620 31.823 0.160 0.000 1.059 504 V HN 1.157 nan 8.190 nan 0.000 0.435 505 G N 1.237 110.014 108.800 -0.037 0.000 2.977 505 G HA2 0.428 4.386 3.960 -0.003 0.000 0.306 505 G HA3 0.428 4.386 3.960 -0.003 0.000 0.306 505 G C 0.367 175.181 174.900 -0.145 0.000 0.885 505 G CA -0.082 44.961 45.100 -0.095 0.000 1.649 505 G HN 1.042 nan 8.290 nan 0.000 0.514 506 L N 2.562 123.727 121.223 -0.098 0.000 2.013 506 L HA -0.146 4.192 4.340 -0.003 0.000 0.212 506 L C 2.694 179.415 176.870 -0.248 0.000 1.073 506 L CA 2.352 57.127 54.840 -0.107 0.000 0.753 506 L CB -0.304 41.764 42.059 0.015 0.000 0.890 506 L HN 0.368 nan 8.230 nan 0.000 0.432 507 S N -0.403 115.077 115.700 -0.367 0.000 2.469 507 S HA -0.167 4.301 4.470 -0.003 0.000 0.238 507 S C 1.701 175.768 174.600 -0.889 0.000 0.998 507 S CA 1.101 58.868 58.200 -0.723 0.000 0.957 507 S CB -0.730 61.815 63.200 -1.092 0.000 0.764 507 S HN 0.576 nan 8.310 nan 0.000 0.514 508 N N 1.433 119.796 118.700 -0.561 0.000 2.381 508 N HA -0.031 4.707 4.740 -0.003 0.000 0.182 508 N C 1.475 176.826 175.510 -0.264 0.000 1.025 508 N CA 0.356 53.183 53.050 -0.372 0.000 0.888 508 N CB -0.336 38.005 38.487 -0.243 0.000 0.965 508 N HN 0.311 nan 8.380 nan 0.000 0.438 509 L N -0.024 121.017 121.223 -0.303 0.000 2.083 509 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 509 L C 1.621 178.384 176.870 -0.178 0.000 1.083 509 L CA 1.898 56.570 54.840 -0.279 0.000 0.752 509 L CB -0.540 41.285 42.059 -0.390 0.000 0.899 509 L HN 0.296 nan 8.230 nan 0.000 0.433 510 S N -2.773 112.869 115.700 -0.097 0.000 2.603 510 S HA 0.193 4.661 4.470 -0.003 0.000 0.232 510 S C 0.556 175.286 174.600 0.218 0.000 1.016 510 S CA -0.483 57.730 58.200 0.022 0.000 0.976 510 S CB -0.543 62.738 63.200 0.134 0.000 0.921 510 S HN 0.121 nan 8.310 nan 0.000 0.516 511 F N 3.482 123.394 119.950 -0.063 0.000 2.626 511 F HA 0.550 5.075 4.527 -0.004 0.000 0.374 511 F C 1.447 177.218 175.800 -0.050 0.000 1.184 511 F CA -0.718 57.254 58.000 -0.047 0.000 1.339 511 F CB -0.268 38.703 39.000 -0.049 0.000 1.730 511 F HN 0.477 nan 8.300 nan 0.000 0.650 512 G N 1.101 109.958 108.800 0.095 0.000 4.731 512 G HA2 0.256 4.214 3.960 -0.003 0.000 0.219 512 G HA3 0.256 4.214 3.960 -0.003 0.000 0.219 512 G C -0.588 174.315 174.900 0.005 0.000 0.668 512 G CA -0.292 44.821 45.100 0.022 0.000 0.964 512 G HN 0.300 nan 8.290 nan 0.000 0.679 513 L N -2.410 118.828 121.223 0.026 0.000 2.479 513 L HA 0.865 5.203 4.340 -0.003 0.000 0.255 513 L C -2.677 174.255 176.870 0.103 0.000 1.026 513 L CA -2.418 52.445 54.840 0.039 0.000 0.842 513 L CB 1.358 43.401 42.059 -0.026 0.000 1.444 513 L HN -0.140 nan 8.230 nan 0.000 0.409 514 P HA 0.183 nan 4.420 nan 0.000 0.276 514 P C -0.733 176.720 177.300 0.255 0.000 1.261 514 P CA 0.147 63.337 63.100 0.150 0.000 0.800 514 P CB 0.623 32.394 31.700 0.118 0.000 1.066 515 D N -0.560 119.976 120.400 0.228 0.000 2.955 515 D HA -0.200 4.438 4.640 -0.003 0.000 0.226 515 D C 1.517 178.004 176.300 0.311 0.000 1.178 515 D CA 0.966 55.155 54.000 0.315 0.000 0.808 515 D CB -0.772 40.217 40.800 0.315 0.000 1.099 515 D HN 0.617 nan 8.370 nan 0.000 0.421 516 R N 0.278 120.952 120.500 0.290 0.000 2.154 516 R HA -0.191 4.147 4.340 -0.003 0.000 0.248 516 R C 2.045 178.448 176.300 0.172 0.000 1.155 516 R CA 1.889 58.182 56.100 0.322 0.000 0.979 516 R CB -0.757 29.708 30.300 0.274 0.000 0.869 516 R HN 0.155 nan 8.270 nan 0.000 0.452 517 S N 0.488 116.171 115.700 -0.029 0.000 2.387 517 S HA -0.185 4.283 4.470 -0.003 0.000 0.230 517 S C 1.729 176.131 174.600 -0.330 0.000 1.035 517 S CA 1.215 59.273 58.200 -0.237 0.000 1.014 517 S CB -0.307 62.617 63.200 -0.461 0.000 0.836 517 S HN 0.589 nan 8.310 nan 0.000 0.466 518 Y N -0.502 119.788 120.300 -0.016 0.000 2.263 518 Y HA -0.005 4.543 4.550 -0.004 0.000 0.292 518 Y C 2.149 177.983 175.900 -0.110 0.000 1.130 518 Y CA 1.396 59.429 58.100 -0.112 0.000 1.179 518 Y CB -0.573 37.747 38.460 -0.234 0.000 0.998 518 Y HN 0.325 nan 8.280 nan 0.000 0.532 519 Y N 0.122 120.520 120.300 0.163 0.000 2.200 519 Y HA -0.227 4.322 4.550 -0.002 0.000 0.290 519 Y C 2.131 178.098 175.900 0.112 0.000 1.137 519 Y CA 1.033 59.209 58.100 0.126 0.000 1.163 519 Y CB -0.378 38.138 38.460 0.092 0.000 0.988 519 Y HN 0.123 nan 8.280 nan 0.000 0.518 520 N N -0.609 118.219 118.700 0.214 0.000 2.120 520 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 520 N C 1.787 177.381 175.510 0.139 0.000 1.024 520 N CA 1.917 55.053 53.050 0.143 0.000 0.852 520 N CB -0.874 37.653 38.487 0.068 0.000 1.003 520 N HN 0.274 nan 8.380 nan 0.000 0.424 521 T N 1.090 115.689 114.554 0.075 0.000 2.674 521 T HA -0.057 4.291 4.350 -0.003 0.000 0.265 521 T C 2.007 176.748 174.700 0.069 0.000 1.039 521 T CA 1.512 63.639 62.100 0.044 0.000 1.150 521 T CB -0.503 68.370 68.868 0.009 0.000 0.864 521 T HN 0.335 nan 8.240 nan 0.000 0.427 522 A N 1.106 123.987 122.820 0.101 0.000 1.892 522 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 522 A C 2.059 179.709 177.584 0.109 0.000 1.188 522 A CA 1.723 53.816 52.037 0.094 0.000 0.631 522 A CB -1.121 17.948 19.000 0.115 0.000 0.822 522 A HN 0.482 nan 8.150 nan 0.000 0.447 523 F N 0.042 120.023 119.950 0.051 0.000 2.134 523 F HA -0.110 4.415 4.527 -0.003 0.000 0.299 523 F C 2.001 177.810 175.800 0.015 0.000 1.097 523 F CA 1.518 59.542 58.000 0.039 0.000 1.264 523 F CB -0.141 38.890 39.000 0.050 0.000 1.001 523 F HN 0.190 nan 8.300 nan 0.000 0.479 524 L N -0.498 120.797 121.223 0.120 0.000 2.012 524 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 524 L C 2.337 179.123 176.870 -0.140 0.000 1.073 524 L CA 1.635 56.479 54.840 0.005 0.000 0.748 524 L CB -0.596 41.467 42.059 0.006 0.000 0.891 524 L HN 0.034 nan 8.230 nan 0.000 0.431 525 V N -0.143 119.702 119.914 -0.115 0.000 2.255 525 V HA -0.333 3.785 4.120 -0.003 0.000 0.247 525 V C 2.515 178.514 176.094 -0.158 0.000 1.051 525 V CA 1.433 63.654 62.300 -0.132 0.000 1.018 525 V CB -0.565 31.209 31.823 -0.083 0.000 0.641 525 V HN 0.321 nan 8.190 nan 0.000 0.445 526 L N 1.023 122.134 121.223 -0.188 0.000 2.012 526 L HA -0.094 4.244 4.340 -0.003 0.000 0.210 526 L C 2.609 179.304 176.870 -0.292 0.000 1.073 526 L CA 2.425 57.129 54.840 -0.227 0.000 0.748 526 L CB -1.970 39.935 42.059 -0.256 0.000 0.891 526 L HN 0.394 nan 8.230 nan 0.000 0.431 527 G N -0.805 107.729 108.800 -0.442 0.000 2.418 527 G HA2 -0.246 3.711 3.960 -0.003 0.000 0.217 527 G HA3 -0.246 3.711 3.960 -0.003 0.000 0.217 527 G C 1.772 176.586 174.900 -0.144 0.000 1.158 527 G CA 0.843 45.731 45.100 -0.353 0.000 0.771 527 G HN 0.388 nan 8.290 nan 0.000 0.545 528 I N 1.711 122.203 120.570 -0.130 0.000 2.286 528 I HA -0.193 3.974 4.170 -0.003 0.000 0.248 528 I C 3.090 179.167 176.117 -0.067 0.000 1.115 528 I CA 1.447 62.699 61.300 -0.079 0.000 1.392 528 I CB -0.083 37.802 38.000 -0.192 0.000 1.065 528 I HN 0.347 nan 8.210 nan 0.000 0.418 529 S N 0.402 116.045 115.700 -0.096 0.000 2.447 529 S HA -0.098 4.370 4.470 -0.003 0.000 0.233 529 S C 1.716 176.278 174.600 -0.064 0.000 1.006 529 S CA 0.721 58.876 58.200 -0.075 0.000 0.957 529 S CB -0.110 63.041 63.200 -0.082 0.000 0.773 529 S HN 0.271 nan 8.310 nan 0.000 0.507 530 K N 0.660 121.015 120.400 -0.074 0.000 2.374 530 K HA 0.331 4.649 4.320 -0.003 0.000 0.196 530 K C 1.322 177.903 176.600 -0.031 0.000 1.023 530 K CA 0.608 56.858 56.287 -0.061 0.000 1.103 530 K CB 0.116 32.565 32.500 -0.085 0.000 0.848 530 K HN 0.590 nan 8.250 nan 0.000 0.528 531 G N 1.204 109.999 108.800 -0.010 0.000 2.192 531 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.193 531 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.193 531 G C -0.178 174.759 174.900 0.061 0.000 0.999 531 G CA -0.263 44.849 45.100 0.020 0.000 0.659 531 G HN 0.225 nan 8.290 nan 0.000 0.503 532 L N 2.374 123.643 121.223 0.077 0.000 2.628 532 L HA 0.474 4.812 4.340 -0.003 0.000 0.274 532 L C 1.466 178.472 176.870 0.227 0.000 1.209 532 L CA 1.565 56.493 54.840 0.148 0.000 0.930 532 L CB 0.673 42.837 42.059 0.176 0.000 1.183 532 L HN 0.134 nan 8.230 nan 0.000 0.492 533 S N 1.669 117.437 115.700 0.114 0.000 2.478 533 S HA 0.133 4.601 4.470 -0.003 0.000 0.222 533 S C 0.429 174.808 174.600 -0.369 0.000 1.008 533 S CA 0.446 58.651 58.200 0.010 0.000 0.928 533 S CB -0.264 62.970 63.200 0.056 0.000 0.781 533 S HN 0.901 nan 8.310 nan 0.000 0.518 534 S N -0.426 115.008 115.700 -0.442 0.000 2.643 534 S HA 0.786 5.254 4.470 -0.003 0.000 0.266 534 S C -1.643 172.762 174.600 -0.324 0.000 1.130 534 S CA -0.483 57.175 58.200 -0.904 0.000 0.817 534 S CB 1.193 64.188 63.200 -0.342 0.000 1.107 534 S HN 0.703 nan 8.310 nan 0.000 0.471 535 A N 0.338 123.032 122.820 -0.210 0.000 2.594 535 A HA 0.738 5.056 4.320 -0.003 0.000 0.296 535 A C -1.013 176.589 177.584 0.030 0.000 1.061 535 A CA -0.823 51.252 52.037 0.062 0.000 0.689 535 A CB 0.644 19.816 19.000 0.286 0.000 1.280 535 A HN 0.890 nan 8.150 nan 0.000 0.406 539 P HA 0.091 nan 4.420 nan 0.000 0.241 539 P C 0.764 178.080 177.300 0.026 0.000 1.191 539 P CA 0.372 63.493 63.100 0.034 0.000 0.771 539 P CB 0.487 32.208 31.700 0.036 0.000 0.929 540 L N -0.632 120.606 121.223 0.025 0.000 2.592 540 L HA 0.174 4.512 4.340 -0.003 0.000 0.227 540 L C 0.918 177.795 176.870 0.013 0.000 1.127 540 L CA 0.155 55.007 54.840 0.020 0.000 0.884 540 L CB -0.466 41.607 42.059 0.022 0.000 1.065 540 L HN -0.078 nan 8.230 nan 0.000 0.457 541 D N 1.653 122.059 120.400 0.010 0.000 2.422 541 D HA -0.039 4.599 4.640 -0.003 0.000 0.227 541 D C 1.145 177.437 176.300 -0.013 0.000 1.190 541 D CA 0.149 54.144 54.000 -0.008 0.000 0.905 541 D CB 1.024 41.817 40.800 -0.011 0.000 1.034 541 D HN 0.218 nan 8.370 nan 0.000 0.507 542 E N 2.000 122.192 120.200 -0.013 0.000 2.085 542 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 542 E C 1.005 177.596 176.600 -0.016 0.000 0.994 542 E CA 1.235 57.630 56.400 -0.009 0.000 0.801 542 E CB 0.408 30.106 29.700 -0.002 0.000 0.743 542 E HN 0.414 nan 8.360 nan 0.000 0.453 543 T N 1.642 116.176 114.554 -0.033 0.000 2.674 543 T HA -0.148 4.200 4.350 -0.003 0.000 0.265 543 T C 1.048 175.726 174.700 -0.037 0.000 1.039 543 T CA 0.834 62.913 62.100 -0.035 0.000 1.150 543 T CB -0.354 68.467 68.868 -0.078 0.000 0.864 543 T HN 0.110 nan 8.240 nan 0.000 0.427 547 T N 2.566 117.104 114.554 -0.027 0.000 2.904 547 T HA -0.071 4.277 4.350 -0.003 0.000 0.267 547 T C 1.593 176.254 174.700 -0.064 0.000 1.059 547 T CA 1.109 63.189 62.100 -0.035 0.000 1.137 547 T CB -0.048 68.806 68.868 -0.024 0.000 0.879 547 T HN 0.049 nan 8.240 nan 0.000 0.467 548 L N 2.232 123.407 121.223 -0.080 0.000 2.005 548 L HA 0.023 4.361 4.340 -0.003 0.000 0.207 548 L C 2.014 178.814 176.870 -0.117 0.000 1.072 548 L CA 1.812 56.568 54.840 -0.141 0.000 0.744 548 L CB -1.133 40.840 42.059 -0.144 0.000 0.895 548 L HN 0.099 nan 8.230 nan 0.000 0.433 549 N N -0.190 118.472 118.700 -0.064 0.000 2.069 549 N HA -0.188 4.550 4.740 -0.003 0.000 0.191 549 N C 1.837 177.321 175.510 -0.044 0.000 1.031 549 N CA 1.811 54.836 53.050 -0.042 0.000 0.852 549 N CB -0.337 38.138 38.487 -0.019 0.000 1.018 549 N HN 0.529 nan 8.380 nan 0.000 0.423 550 A N -0.757 122.038 122.820 -0.042 0.000 1.908 550 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 550 A C 2.291 179.847 177.584 -0.047 0.000 1.181 550 A CA 2.221 54.236 52.037 -0.036 0.000 0.627 550 A CB -1.284 17.698 19.000 -0.030 0.000 0.818 550 A HN 0.440 nan 8.150 nan 0.000 0.445 551 T N 0.578 115.090 114.554 -0.070 0.000 2.746 551 T HA -0.104 4.244 4.350 -0.003 0.000 0.267 551 T C 1.793 176.447 174.700 -0.076 0.000 1.039 551 T CA 1.527 63.577 62.100 -0.083 0.000 1.142 551 T CB -0.412 68.380 68.868 -0.127 0.000 0.866 551 T HN 0.396 nan 8.240 nan 0.000 0.444 552 L N 0.618 121.792 121.223 -0.080 0.000 2.083 552 L HA -0.077 4.261 4.340 -0.003 0.000 0.209 552 L C 2.659 179.514 176.870 -0.025 0.000 1.083 552 L CA 0.812 55.622 54.840 -0.050 0.000 0.752 552 L CB -0.754 41.284 42.059 -0.035 0.000 0.899 552 L HN 0.148 nan 8.230 nan 0.000 0.433 553 V N 0.246 120.144 119.914 -0.026 0.000 2.270 553 V HA -0.281 3.837 4.120 -0.003 0.000 0.245 553 V C 2.350 178.433 176.094 -0.018 0.000 1.043 553 V CA 1.849 64.139 62.300 -0.017 0.000 1.014 553 V CB -0.272 31.541 31.823 -0.017 0.000 0.645 553 V HN 0.282 nan 8.190 nan 0.000 0.447 554 I N -0.234 120.321 120.570 -0.025 0.000 2.208 554 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 554 I C 1.931 178.035 176.117 -0.022 0.000 1.097 554 I CA 1.701 62.986 61.300 -0.024 0.000 1.363 554 I CB -0.236 37.746 38.000 -0.029 0.000 1.051 554 I HN 0.250 nan 8.210 nan 0.000 0.413 555 L N 0.338 121.545 121.223 -0.026 0.000 2.645 555 L HA 0.041 4.379 4.340 -0.003 0.000 0.235 555 L C 0.310 177.173 176.870 -0.011 0.000 1.150 555 L CA 0.266 55.094 54.840 -0.021 0.000 0.911 555 L CB -0.577 41.465 42.059 -0.028 0.000 1.077 555 L HN 0.278 nan 8.230 nan 0.000 0.438 556 E N -0.278 119.917 120.200 -0.009 0.000 2.513 556 E HA -0.262 4.086 4.350 -0.003 0.000 0.257 556 E C 0.681 177.285 176.600 0.006 0.000 1.098 556 E CA 0.378 56.777 56.400 -0.002 0.000 0.752 556 E CB -1.014 28.685 29.700 -0.002 0.000 1.324 556 E HN 0.500 nan 8.360 nan 0.000 0.403 557 K N 0.302 120.708 120.400 0.010 0.000 2.353 557 K HA 0.088 4.406 4.320 -0.003 0.000 0.195 557 K C 0.535 177.152 176.600 0.028 0.000 1.031 557 K CA 0.661 56.965 56.287 0.028 0.000 1.079 557 K CB 0.427 32.952 32.500 0.041 0.000 0.857 557 K HN 0.328 nan 8.250 nan 0.000 0.535 558 K N -1.107 119.300 120.400 0.013 0.000 2.842 558 K HA 0.270 4.588 4.320 -0.003 0.000 0.293 558 K C -1.484 175.115 176.600 -0.001 0.000 1.068 558 K CA -0.920 55.371 56.287 0.006 0.000 0.827 558 K CB 1.333 33.839 32.500 0.010 0.000 1.524 558 K HN -0.278 nan 8.250 nan 0.000 0.368 559 E N 0.000 120.198 120.200 -0.004 0.000 2.725 559 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 559 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 559 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 559 E HN 0.000 nan 8.360 nan 0.000 0.440