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 2ct8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLMKKFYVT TPIYYVNDVP HLGHAYTTIA ADTIARYYRL RDYDVFFLTG DATA SEQUENCE TDEHGLKIQK KAEELGISPK ELVDRNAERF KKLWEFLKIE YTKFIRTTDP DATA SEQUENCE YHVKFVQKVF EECYKRGDIY LGEYEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKEP SYFFRLSKYQ DKLLELYEKN PEFIQPDYRR NEIISFVKQG DATA SEQUENCE LKDLSVTRPR SRVKWGIPVP FDPEHTIYVW FDALFNYISA LEDKVEIYWP DATA SEQUENCE ADLHLVGKDI LRFHTVYWPA FLMSLGYELP KKVFAHGWWT VEGKKMSKTL DATA SEQUENCE GNVVDPYEVV QEYGLDEVRY FLLREVPFGQ DGDFSKKAIL NRINGELANE DATA SEQUENCE IGNLYSRVVN MAHKFLGGEV SGARDEEYAK IAQESIKNYE NYMEKVNFYK DATA SEQUENCE AIEEILKFTS YLNKYVDEKQ PWALNKERKK EELQKVLYAL VDGLFVLTHL DATA SEQUENCE LYPITPNKMK EALQMLGEKE FLKELKPYSK NTYKLGERKI LFPKREG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N -3.096 111.440 114.554 -0.030 0.000 2.661 2 T HA 0.233 4.588 4.350 0.009 0.000 0.274 2 T C -0.106 174.572 174.700 -0.036 0.000 2.041 2 T CA -0.878 61.193 62.100 -0.049 0.000 0.941 2 T CB 1.190 69.997 68.868 -0.100 0.000 2.190 2 T HN 0.085 nan 8.240 nan 0.000 0.426 3 L N 0.445 121.643 121.223 -0.041 0.000 1.948 3 L HA 0.312 4.657 4.340 0.009 0.000 0.212 3 L C 0.949 177.801 176.870 -0.029 0.000 1.074 3 L CA 1.817 56.639 54.840 -0.029 0.000 0.753 3 L CB -0.890 41.153 42.059 -0.026 0.000 0.888 3 L HN 0.698 nan 8.230 nan 0.000 0.432 4 M N 1.514 121.094 119.600 -0.033 0.000 2.235 4 M HA 0.179 4.665 4.480 0.009 0.000 0.351 4 M C 0.094 176.376 176.300 -0.030 0.000 1.178 4 M CA -0.429 54.852 55.300 -0.032 0.000 1.143 4 M CB 0.807 33.398 32.600 -0.015 0.000 1.530 4 M HN 0.161 nan 8.290 nan 0.000 0.461 5 K N 2.558 122.915 120.400 -0.071 0.000 2.453 5 K HA 0.111 4.437 4.320 0.009 0.000 0.280 5 K C -0.717 175.905 176.600 0.037 0.000 1.045 5 K CA 0.058 56.297 56.287 -0.079 0.000 1.059 5 K CB -0.079 32.247 32.500 -0.291 0.000 0.901 5 K HN 0.627 nan 8.250 nan 0.000 0.475 6 K N 2.235 122.750 120.400 0.191 0.000 2.306 6 K HA 0.609 4.935 4.320 0.009 0.000 0.236 6 K C -1.464 175.416 176.600 0.467 0.000 1.013 6 K CA -0.951 55.542 56.287 0.345 0.000 0.857 6 K CB 1.273 33.920 32.500 0.245 0.000 1.214 6 K HN 0.528 nan 8.250 nan 0.000 0.449 7 F N 1.479 121.582 119.950 0.255 0.000 2.607 7 F HA 0.346 4.876 4.527 0.006 0.000 0.322 7 F C -2.147 173.747 175.800 0.157 0.000 1.176 7 F CA -0.645 57.364 58.000 0.015 0.000 0.977 7 F CB 1.515 40.287 39.000 -0.380 0.000 1.242 7 F HN 0.621 nan 8.300 nan 0.000 0.465 8 Y N 7.786 127.708 120.300 -0.629 0.000 2.338 8 Y HA 0.705 5.261 4.550 0.009 0.000 0.328 8 Y C -1.800 173.680 175.900 -0.701 0.000 0.965 8 Y CA -1.046 56.801 58.100 -0.422 0.000 1.208 8 Y CB 1.472 39.821 38.460 -0.185 0.000 1.132 8 Y HN 0.570 nan 8.280 nan 0.000 0.469 9 V N 6.297 125.938 119.914 -0.455 0.000 2.715 9 V HA 0.785 4.911 4.120 0.009 0.000 0.310 9 V C -0.715 175.202 176.094 -0.295 0.000 1.054 9 V CA 0.131 62.101 62.300 -0.549 0.000 0.928 9 V CB 2.205 33.804 31.823 -0.373 0.000 1.007 9 V HN 0.916 nan 8.190 nan 0.000 0.437 10 T N 1.710 116.068 114.554 -0.327 0.000 2.883 10 T HA 0.774 5.130 4.350 0.009 0.000 0.296 10 T C -0.306 174.360 174.700 -0.055 0.000 1.117 10 T CA -0.016 62.034 62.100 -0.084 0.000 1.006 10 T CB 1.798 70.579 68.868 -0.145 0.000 1.191 10 T HN 1.163 nan 8.240 nan 0.000 0.508 11 T N -0.793 113.781 114.554 0.033 0.000 2.940 11 T HA 0.797 5.152 4.350 0.009 0.000 0.288 11 T C -2.959 171.673 174.700 -0.113 0.000 1.045 11 T CA -2.192 59.892 62.100 -0.027 0.000 1.018 11 T CB 1.067 69.931 68.868 -0.006 0.000 1.151 11 T HN 0.486 nan 8.240 nan 0.000 0.529 12 P HA 0.337 nan 4.420 nan 0.000 0.274 12 P C -0.400 176.432 177.300 -0.780 0.000 1.246 12 P CA -0.772 62.140 63.100 -0.313 0.000 0.795 12 P CB 0.226 31.809 31.700 -0.196 0.000 1.006 13 I N -1.011 119.133 120.570 -0.709 0.000 2.312 13 I HA 0.355 4.531 4.170 0.009 0.000 0.291 13 I C -0.528 175.073 176.117 -0.860 0.000 1.031 13 I CA -0.860 59.938 61.300 -0.836 0.000 1.293 13 I CB -0.023 37.554 38.000 -0.705 0.000 1.403 13 I HN 0.265 nan 8.210 nan 0.000 0.484 14 Y N 4.715 124.680 120.300 -0.559 0.000 2.411 14 Y HA 0.241 4.796 4.550 0.009 0.000 0.333 14 Y C 0.251 175.821 175.900 -0.549 0.000 1.186 14 Y CA -0.268 57.483 58.100 -0.581 0.000 1.381 14 Y CB 0.282 38.260 38.460 -0.803 0.000 1.273 14 Y HN 0.451 nan 8.280 nan 0.000 0.546 15 Y N 0.865 121.121 120.300 -0.073 0.000 2.480 15 Y HA 0.154 4.709 4.550 0.009 0.000 0.338 15 Y C 1.037 176.951 175.900 0.024 0.000 1.220 15 Y CA -0.501 57.570 58.100 -0.048 0.000 1.430 15 Y CB 0.674 39.161 38.460 0.044 0.000 1.311 15 Y HN 0.480 nan 8.280 nan 0.000 0.575 16 V N -0.970 119.084 119.914 0.234 0.000 3.121 16 V HA 0.051 4.177 4.120 0.009 0.000 0.344 16 V C 0.639 176.837 176.094 0.173 0.000 1.390 16 V CA 0.278 62.724 62.300 0.242 0.000 1.177 16 V CB -0.722 31.211 31.823 0.183 0.000 1.163 16 V HN 0.898 nan 8.190 nan 0.000 0.484 17 N N -0.210 118.586 118.700 0.159 0.000 2.571 17 N HA -0.008 4.737 4.740 0.009 0.000 0.189 17 N C 0.339 175.900 175.510 0.085 0.000 1.154 17 N CA 0.450 53.551 53.050 0.086 0.000 0.907 17 N CB 0.238 38.752 38.487 0.045 0.000 0.977 17 N HN 0.605 nan 8.380 nan 0.000 0.449 18 D N -0.629 119.844 120.400 0.122 0.000 2.692 18 D HA 0.171 4.817 4.640 0.009 0.000 0.303 18 D C -1.377 174.939 176.300 0.028 0.000 1.278 18 D CA -0.678 53.372 54.000 0.084 0.000 0.852 18 D CB 2.497 43.373 40.800 0.125 0.000 1.375 18 D HN -0.179 nan 8.370 nan 0.000 0.453 19 V N 1.925 121.812 119.914 -0.046 0.000 2.732 19 V HA 0.394 4.519 4.120 0.009 0.000 0.297 19 V C -1.965 173.946 176.094 -0.304 0.000 1.060 19 V CA -1.382 60.790 62.300 -0.213 0.000 1.038 19 V CB 1.542 33.277 31.823 -0.147 0.000 1.003 19 V HN 0.402 nan 8.190 nan 0.000 0.481 20 P HA 0.192 nan 4.420 nan 0.000 0.268 20 P C -0.978 176.234 177.300 -0.148 0.000 1.205 20 P CA 0.316 63.019 63.100 -0.661 0.000 0.771 20 P CB 0.299 31.195 31.700 -1.339 0.000 0.858 21 H N 1.144 120.351 119.070 0.229 0.000 2.995 21 H HA 0.295 4.856 4.556 0.009 0.000 0.305 21 H C 0.684 175.936 175.328 -0.126 0.000 1.510 21 H CA -0.929 55.088 56.048 -0.052 0.000 1.376 21 H CB 0.477 30.171 29.762 -0.112 0.000 1.918 21 H HN 0.170 nan 8.280 nan 0.000 0.709 22 L N 1.078 122.345 121.223 0.073 0.000 2.187 22 L HA -0.026 4.319 4.340 0.009 0.000 0.213 22 L C 2.260 179.111 176.870 -0.032 0.000 1.100 22 L CA 2.129 56.916 54.840 -0.088 0.000 0.765 22 L CB -1.041 40.821 42.059 -0.329 0.000 0.904 22 L HN 0.918 nan 8.230 nan 0.000 0.437 23 G N -1.344 107.532 108.800 0.127 0.000 2.453 23 G HA2 -0.309 3.656 3.960 0.009 0.000 0.215 23 G HA3 -0.309 3.656 3.960 0.009 0.000 0.215 23 G C 1.317 176.234 174.900 0.029 0.000 1.201 23 G CA 1.088 46.183 45.100 -0.008 0.000 0.784 23 G HN 0.628 nan 8.290 nan 0.000 0.545 24 H N 0.831 119.889 119.070 -0.020 0.000 2.353 24 H HA 0.033 4.594 4.556 0.009 0.000 0.298 24 H C 2.874 178.215 175.328 0.021 0.000 1.103 24 H CA 1.126 56.972 56.048 -0.336 0.000 1.293 24 H CB -0.088 29.334 29.762 -0.566 0.000 1.372 24 H HN 0.433 nan 8.280 nan 0.000 0.501 25 A N 0.725 123.720 122.820 0.291 0.000 1.969 25 A HA -0.217 4.108 4.320 0.009 0.000 0.218 25 A C 2.100 179.801 177.584 0.194 0.000 1.169 25 A CA 1.424 53.673 52.037 0.353 0.000 0.635 25 A CB -0.823 18.325 19.000 0.246 0.000 0.810 25 A HN 0.533 nan 8.150 nan 0.000 0.445 26 Y N 1.551 121.849 120.300 -0.003 0.000 2.089 26 Y HA -0.201 4.355 4.550 0.009 0.000 0.282 26 Y C 2.600 178.509 175.900 0.016 0.000 1.139 26 Y CA 2.270 60.339 58.100 -0.053 0.000 1.123 26 Y CB -1.043 37.362 38.460 -0.092 0.000 0.980 26 Y HN 0.310 nan 8.280 nan 0.000 0.493 27 T N -0.400 114.135 114.554 -0.032 0.000 2.684 27 T HA -0.193 4.163 4.350 0.009 0.000 0.267 27 T C 1.792 176.490 174.700 -0.003 0.000 1.036 27 T CA 2.279 64.372 62.100 -0.012 0.000 1.148 27 T CB -0.784 68.323 68.868 0.400 0.000 0.863 27 T HN 0.428 nan 8.240 nan 0.000 0.436 28 T N 2.616 117.192 114.554 0.037 0.000 2.720 28 T HA -0.047 4.309 4.350 0.009 0.000 0.268 28 T C 1.959 176.604 174.700 -0.092 0.000 1.037 28 T CA 0.752 62.796 62.100 -0.093 0.000 1.144 28 T CB -0.334 68.179 68.868 -0.592 0.000 0.864 28 T HN 0.188 nan 8.240 nan 0.000 0.444 29 I N 1.912 122.422 120.570 -0.100 0.000 2.091 29 I HA -0.209 3.967 4.170 0.009 0.000 0.239 29 I C 3.001 178.982 176.117 -0.227 0.000 1.061 29 I CA 1.588 62.820 61.300 -0.113 0.000 1.317 29 I CB -1.724 36.225 38.000 -0.084 0.000 1.031 29 I HN 0.209 nan 8.210 nan 0.000 0.401 30 A N 0.952 123.576 122.820 -0.327 0.000 1.892 30 A HA -0.237 4.089 4.320 0.009 0.000 0.218 30 A C 2.588 180.020 177.584 -0.254 0.000 1.188 30 A CA 2.757 54.532 52.037 -0.437 0.000 0.631 30 A CB -1.012 17.755 19.000 -0.388 0.000 0.822 30 A HN 0.479 nan 8.150 nan 0.000 0.447 31 A N -0.172 122.503 122.820 -0.242 0.000 1.865 31 A HA -0.239 4.086 4.320 0.009 0.000 0.217 31 A C 1.840 179.052 177.584 -0.620 0.000 1.191 31 A CA 2.332 54.105 52.037 -0.440 0.000 0.623 31 A CB -0.968 17.715 19.000 -0.528 0.000 0.826 31 A HN 0.616 nan 8.150 nan 0.000 0.444 32 D N -1.261 118.924 120.400 -0.358 0.000 2.106 32 D HA -0.199 4.446 4.640 0.009 0.000 0.191 32 D C 2.051 178.290 176.300 -0.102 0.000 0.997 32 D CA 2.539 56.526 54.000 -0.021 0.000 0.834 32 D CB -0.249 40.652 40.800 0.169 0.000 0.956 32 D HN 0.403 nan 8.370 nan 0.000 0.448 33 T N -1.328 113.126 114.554 -0.167 0.000 2.821 33 T HA -0.155 4.201 4.350 0.009 0.000 0.267 33 T C 1.926 176.585 174.700 -0.068 0.000 1.046 33 T CA 1.198 63.196 62.100 -0.171 0.000 1.139 33 T CB -0.475 68.211 68.868 -0.303 0.000 0.871 33 T HN 0.190 nan 8.240 nan 0.000 0.454 34 I N 1.396 121.945 120.570 -0.034 0.000 2.493 34 I HA 0.209 4.384 4.170 0.009 0.000 0.254 34 I C 2.434 178.611 176.117 0.099 0.000 1.160 34 I CA 0.822 62.139 61.300 0.028 0.000 1.445 34 I CB -0.867 37.149 38.000 0.026 0.000 1.086 34 I HN 0.330 nan 8.210 nan 0.000 0.433 35 A N 0.493 123.327 122.820 0.023 0.000 1.873 35 A HA -0.182 4.144 4.320 0.009 0.000 0.215 35 A C 2.450 180.127 177.584 0.155 0.000 1.186 35 A CA 1.557 53.672 52.037 0.130 0.000 0.616 35 A CB -0.580 18.430 19.000 0.016 0.000 0.823 35 A HN 0.402 nan 8.150 nan 0.000 0.442 36 R N -1.956 118.589 120.500 0.075 0.000 2.091 36 R HA -0.185 4.160 4.340 0.009 0.000 0.238 36 R C 2.154 178.486 176.300 0.055 0.000 1.136 36 R CA 1.747 57.884 56.100 0.062 0.000 0.959 36 R CB -0.688 29.524 30.300 -0.146 0.000 0.856 36 R HN 0.700 nan 8.270 nan 0.000 0.437 37 Y N 0.485 120.707 120.300 -0.129 0.000 2.069 37 Y HA -0.367 4.189 4.550 0.009 0.000 0.278 37 Y C 1.800 177.491 175.900 -0.347 0.000 1.175 37 Y CA 1.768 59.718 58.100 -0.250 0.000 1.134 37 Y CB -0.479 37.721 38.460 -0.433 0.000 0.965 37 Y HN 0.049 nan 8.280 nan 0.000 0.498 38 Y N -0.158 120.014 120.300 -0.214 0.000 2.184 38 Y HA -0.128 4.426 4.550 0.006 0.000 0.290 38 Y C 2.650 178.509 175.900 -0.067 0.000 1.129 38 Y CA 1.631 59.499 58.100 -0.387 0.000 1.144 38 Y CB -0.354 37.721 38.460 -0.642 0.000 0.995 38 Y HN -0.034 nan 8.280 nan 0.000 0.513 39 R N 0.095 120.706 120.500 0.186 0.000 2.103 39 R HA -0.224 4.121 4.340 0.009 0.000 0.242 39 R C 2.265 178.642 176.300 0.127 0.000 1.142 39 R CA 1.796 58.018 56.100 0.202 0.000 0.960 39 R CB -0.856 29.557 30.300 0.189 0.000 0.858 39 R HN 0.372 nan 8.270 nan 0.000 0.439 40 L N 1.075 122.325 121.223 0.046 0.000 2.079 40 L HA -0.169 4.176 4.340 0.009 0.000 0.210 40 L C 1.702 178.560 176.870 -0.020 0.000 1.081 40 L CA 1.494 56.320 54.840 -0.024 0.000 0.752 40 L CB -0.022 41.987 42.059 -0.082 0.000 0.896 40 L HN 0.052 nan 8.230 nan 0.000 0.433 41 R N 0.105 120.582 120.500 -0.038 0.000 2.328 41 R HA -0.049 4.297 4.340 0.009 0.000 0.200 41 R C 0.213 176.627 176.300 0.189 0.000 0.983 41 R CA 0.651 56.783 56.100 0.052 0.000 1.062 41 R CB -1.101 29.226 30.300 0.045 0.000 0.956 41 R HN 0.400 nan 8.270 nan 0.000 0.479 42 D N -1.127 119.377 120.400 0.174 0.000 2.947 42 D HA -0.205 4.440 4.640 0.009 0.000 0.224 42 D C -1.218 175.160 176.300 0.131 0.000 1.132 42 D CA 0.542 54.617 54.000 0.124 0.000 0.801 42 D CB -1.518 39.306 40.800 0.041 0.000 1.097 42 D HN 0.166 nan 8.370 nan 0.000 0.431 43 Y N 0.588 120.963 120.300 0.124 0.000 2.301 43 Y HA 0.350 4.904 4.550 0.007 0.000 0.325 43 Y C 1.012 177.029 175.900 0.195 0.000 1.203 43 Y CA -0.686 57.518 58.100 0.173 0.000 1.255 43 Y CB 0.842 39.446 38.460 0.240 0.000 1.232 43 Y HN -0.104 nan 8.280 nan 0.000 0.501 44 D N 2.253 122.857 120.400 0.341 0.000 2.402 44 D HA 0.204 4.849 4.640 0.009 0.000 0.235 44 D C -1.123 175.461 176.300 0.473 0.000 1.226 44 D CA 0.144 54.352 54.000 0.346 0.000 0.918 44 D CB -0.003 40.968 40.800 0.285 0.000 1.043 44 D HN 0.173 nan 8.370 nan 0.000 0.506 45 V N 4.753 124.903 119.914 0.394 0.000 2.481 45 V HA 0.405 4.531 4.120 0.009 0.000 0.286 45 V C -0.204 176.011 176.094 0.202 0.000 1.042 45 V CA -0.837 61.682 62.300 0.365 0.000 0.928 45 V CB 1.220 33.260 31.823 0.363 0.000 0.986 45 V HN 0.399 nan 8.190 nan 0.000 0.462 46 F N 5.982 125.908 119.950 -0.040 0.000 2.499 46 F HA 0.632 5.164 4.527 0.008 0.000 0.333 46 F C -1.080 174.809 175.800 0.148 0.000 1.138 46 F CA -0.775 57.077 58.000 -0.248 0.000 0.945 46 F CB 1.357 39.728 39.000 -1.048 0.000 1.181 46 F HN 0.461 nan 8.300 nan 0.000 0.435 47 F N 8.501 128.380 119.950 -0.118 0.000 2.449 47 F HA 0.654 5.187 4.527 0.011 0.000 0.342 47 F C -2.011 173.810 175.800 0.036 0.000 1.127 47 F CA -1.759 56.279 58.000 0.063 0.000 0.975 47 F CB 1.294 40.319 39.000 0.043 0.000 1.146 47 F HN 0.411 nan 8.300 nan 0.000 0.444 48 L N 5.166 126.816 121.223 0.712 0.000 2.334 48 L HA 0.806 5.151 4.340 0.009 0.000 0.273 48 L C -0.675 176.266 176.870 0.118 0.000 1.013 48 L CA 0.093 55.141 54.840 0.348 0.000 0.816 48 L CB 2.179 44.582 42.059 0.575 0.000 1.278 48 L HN 0.772 nan 8.230 nan 0.000 0.431 49 T N 2.230 116.631 114.554 -0.255 0.000 2.840 49 T HA 0.850 5.206 4.350 0.009 0.000 0.317 49 T C -0.725 173.515 174.700 -0.766 0.000 1.401 49 T CA 0.112 61.940 62.100 -0.454 0.000 1.028 49 T CB 1.377 69.875 68.868 -0.617 0.000 1.317 49 T HN 1.058 nan 8.240 nan 0.000 0.495 50 G N 1.003 109.283 108.800 -0.867 0.000 2.500 50 G HA2 0.628 4.594 3.960 0.009 0.000 0.299 50 G HA3 0.628 4.594 3.960 0.009 0.000 0.299 50 G C -1.092 173.272 174.900 -0.893 0.000 1.242 50 G CA 0.099 44.481 45.100 -1.197 0.000 0.859 50 G HN 1.250 nan 8.290 nan 0.000 0.481 51 T N -1.405 112.753 114.554 -0.659 0.000 2.916 51 T HA 0.580 4.935 4.350 0.009 0.000 0.298 51 T C -1.895 172.546 174.700 -0.431 0.000 1.031 51 T CA -0.632 61.168 62.100 -0.500 0.000 0.993 51 T CB 2.496 71.205 68.868 -0.266 0.000 1.045 51 T HN 0.373 nan 8.240 nan 0.000 0.454 52 D N 1.368 121.496 120.400 -0.453 0.000 2.339 52 D HA 0.252 4.898 4.640 0.009 0.000 0.241 52 D C 0.473 176.647 176.300 -0.209 0.000 1.183 52 D CA -0.258 53.487 54.000 -0.425 0.000 0.859 52 D CB 1.128 41.544 40.800 -0.639 0.000 1.067 52 D HN 0.713 nan 8.370 nan 0.000 0.484 53 E N 2.155 122.202 120.200 -0.254 0.000 2.526 53 E HA 0.051 4.407 4.350 0.009 0.000 0.208 53 E C 0.248 176.827 176.600 -0.035 0.000 0.997 53 E CA -0.322 55.997 56.400 -0.134 0.000 0.961 53 E CB 0.713 30.326 29.700 -0.144 0.000 1.030 53 E HN 0.503 nan 8.360 nan 0.000 0.483 54 H N -0.002 119.103 119.070 0.058 0.000 2.760 54 H HA 0.613 5.174 4.556 0.009 0.000 0.301 54 H C 0.873 176.304 175.328 0.171 0.000 1.498 54 H CA 0.320 56.328 56.048 -0.067 0.000 1.525 54 H CB 0.847 30.409 29.762 -0.333 0.000 1.771 54 H HN 0.154 nan 8.280 nan 0.000 0.827 55 G N -0.518 108.475 108.800 0.322 0.000 2.619 55 G HA2 -0.183 3.783 3.960 0.009 0.000 0.686 55 G HA3 -0.183 3.783 3.960 0.009 0.000 0.686 55 G C 0.208 175.274 174.900 0.276 0.000 1.256 55 G CA -0.117 45.135 45.100 0.254 0.000 0.826 55 G HN 0.474 nan 8.290 nan 0.000 0.619 56 L N 0.607 121.935 121.223 0.174 0.000 1.994 56 L HA 0.111 4.456 4.340 0.009 0.000 0.208 56 L C 2.842 179.759 176.870 0.077 0.000 1.071 56 L CA 3.026 57.941 54.840 0.125 0.000 0.745 56 L CB -0.795 41.321 42.059 0.096 0.000 0.892 56 L HN 0.757 nan 8.230 nan 0.000 0.431 57 K N -0.736 119.687 120.400 0.039 0.000 2.074 57 K HA -0.189 4.136 4.320 0.009 0.000 0.209 57 K C 1.974 178.574 176.600 -0.000 0.000 1.048 57 K CA 1.584 57.868 56.287 -0.004 0.000 0.926 57 K CB -0.263 32.193 32.500 -0.072 0.000 0.713 57 K HN 0.279 nan 8.250 nan 0.000 0.444 58 I N 1.199 121.789 120.570 0.034 0.000 2.315 58 I HA -0.239 3.937 4.170 0.009 0.000 0.248 58 I C 2.605 178.670 176.117 -0.087 0.000 1.117 58 I CA 1.380 62.686 61.300 0.011 0.000 1.404 58 I CB -0.918 37.155 38.000 0.121 0.000 1.071 58 I HN 0.367 nan 8.210 nan 0.000 0.419 59 Q N 1.707 121.489 119.800 -0.030 0.000 2.002 59 Q HA -0.236 4.110 4.340 0.009 0.000 0.204 59 Q C 2.235 178.189 176.000 -0.076 0.000 0.988 59 Q CA 2.011 57.762 55.803 -0.087 0.000 0.843 59 Q CB 0.071 28.848 28.738 0.066 0.000 0.908 59 Q HN 0.420 nan 8.270 nan 0.000 0.420 60 K N 0.274 120.659 120.400 -0.025 0.000 2.063 60 K HA -0.210 4.116 4.320 0.009 0.000 0.208 60 K C 2.163 178.740 176.600 -0.039 0.000 1.048 60 K CA 1.435 57.708 56.287 -0.024 0.000 0.928 60 K CB -0.197 32.301 32.500 -0.003 0.000 0.713 60 K HN -0.007 nan 8.250 nan 0.000 0.442 61 K N 1.634 122.010 120.400 -0.040 0.000 2.044 61 K HA -0.164 4.162 4.320 0.009 0.000 0.210 61 K C 1.917 178.478 176.600 -0.065 0.000 1.049 61 K CA 1.889 58.151 56.287 -0.041 0.000 0.927 61 K CB -0.575 31.904 32.500 -0.034 0.000 0.713 61 K HN 0.157 nan 8.250 nan 0.000 0.443 62 A N 0.658 123.414 122.820 -0.107 0.000 1.930 62 A HA -0.139 4.187 4.320 0.009 0.000 0.217 62 A C 1.979 179.502 177.584 -0.101 0.000 1.175 62 A CA 1.686 53.644 52.037 -0.131 0.000 0.627 62 A CB -0.480 18.384 19.000 -0.227 0.000 0.815 62 A HN 0.534 nan 8.150 nan 0.000 0.443 63 E N -0.601 119.546 120.200 -0.088 0.000 2.031 63 E HA -0.238 4.117 4.350 0.009 0.000 0.193 63 E C 2.054 178.627 176.600 -0.046 0.000 0.994 63 E CA 1.302 57.664 56.400 -0.062 0.000 0.800 63 E CB -0.178 29.495 29.700 -0.046 0.000 0.752 63 E HN 0.614 nan 8.360 nan 0.000 0.447 64 E N 1.035 121.212 120.200 -0.039 0.000 2.070 64 E HA -0.189 4.167 4.350 0.009 0.000 0.197 64 E C 1.800 178.382 176.600 -0.031 0.000 1.004 64 E CA 0.963 57.347 56.400 -0.028 0.000 0.805 64 E CB -0.143 29.544 29.700 -0.021 0.000 0.744 64 E HN 0.070 nan 8.360 nan 0.000 0.451 65 L N -0.500 120.700 121.223 -0.039 0.000 2.465 65 L HA 0.150 4.495 4.340 0.009 0.000 0.224 65 L C 1.527 178.371 176.870 -0.042 0.000 1.145 65 L CA 1.269 56.085 54.840 -0.040 0.000 0.834 65 L CB -0.589 41.442 42.059 -0.046 0.000 0.944 65 L HN 0.386 nan 8.230 nan 0.000 0.451 66 G N 0.302 109.075 108.800 -0.046 0.000 2.225 66 G HA2 -0.262 3.703 3.960 0.009 0.000 0.264 66 G HA3 -0.262 3.703 3.960 0.009 0.000 0.264 66 G C 0.280 175.149 174.900 -0.051 0.000 1.060 66 G CA 0.638 45.712 45.100 -0.044 0.000 0.833 66 G HN 0.483 nan 8.290 nan 0.000 0.498 67 I N -3.289 117.240 120.570 -0.068 0.000 3.264 67 I HA 0.886 5.062 4.170 0.009 0.000 0.315 67 I C 0.313 176.363 176.117 -0.111 0.000 1.154 67 I CA -0.823 60.431 61.300 -0.077 0.000 0.962 67 I CB 1.973 39.929 38.000 -0.074 0.000 1.265 67 I HN 0.336 nan 8.210 nan 0.000 0.463 68 S N 1.075 116.703 115.700 -0.121 0.000 2.562 68 S HA 0.451 4.927 4.470 0.009 0.000 0.275 68 S C -2.032 172.395 174.600 -0.289 0.000 1.281 68 S CA -1.022 57.072 58.200 -0.176 0.000 1.045 68 S CB 1.081 64.206 63.200 -0.124 0.000 0.962 68 S HN 0.585 nan 8.310 nan 0.000 0.503 69 P HA -0.179 nan 4.420 nan 0.000 0.217 69 P C 1.613 178.559 177.300 -0.591 0.000 1.151 69 P CA 1.136 63.717 63.100 -0.865 0.000 0.849 69 P CB 0.104 30.625 31.700 -1.965 0.000 0.787 70 K N 0.202 120.362 120.400 -0.399 0.000 2.009 70 K HA -0.197 4.128 4.320 0.009 0.000 0.210 70 K C 1.976 178.548 176.600 -0.047 0.000 1.049 70 K CA 1.799 58.051 56.287 -0.058 0.000 0.929 70 K CB -0.714 31.810 32.500 0.041 0.000 0.714 70 K HN 0.241 nan 8.250 nan 0.000 0.440 71 E N 0.489 120.642 120.200 -0.079 0.000 2.038 71 E HA -0.215 4.141 4.350 0.009 0.000 0.195 71 E C 2.003 178.570 176.600 -0.055 0.000 1.000 71 E CA 1.195 57.563 56.400 -0.054 0.000 0.803 71 E CB -0.228 29.436 29.700 -0.060 0.000 0.750 71 E HN 0.093 nan 8.360 nan 0.000 0.448 72 L N 0.787 121.955 121.223 -0.092 0.000 1.956 72 L HA -0.214 4.132 4.340 0.009 0.000 0.216 72 L C 2.324 179.176 176.870 -0.029 0.000 1.073 72 L CA 1.642 56.438 54.840 -0.073 0.000 0.762 72 L CB -0.794 41.196 42.059 -0.115 0.000 0.889 72 L HN -0.003 nan 8.230 nan 0.000 0.433 73 V N 0.208 120.107 119.914 -0.025 0.000 2.282 73 V HA -0.354 3.771 4.120 0.009 0.000 0.249 73 V C 2.373 178.504 176.094 0.061 0.000 1.057 73 V CA 2.277 64.607 62.300 0.051 0.000 1.032 73 V CB -0.717 31.181 31.823 0.125 0.000 0.645 73 V HN 0.585 nan 8.190 nan 0.000 0.447 74 D N -0.840 119.586 120.400 0.043 0.000 2.104 74 D HA -0.203 4.442 4.640 0.009 0.000 0.194 74 D C 2.256 178.568 176.300 0.020 0.000 0.994 74 D CA 1.630 55.652 54.000 0.037 0.000 0.830 74 D CB -0.229 40.585 40.800 0.024 0.000 0.959 74 D HN 0.377 nan 8.370 nan 0.000 0.452 75 R N 0.736 121.238 120.500 0.004 0.000 2.070 75 R HA -0.080 4.265 4.340 0.009 0.000 0.232 75 R C 1.979 178.276 176.300 -0.005 0.000 1.138 75 R CA 1.665 57.757 56.100 -0.012 0.000 0.936 75 R CB -0.135 30.149 30.300 -0.027 0.000 0.839 75 R HN 0.173 nan 8.270 nan 0.000 0.429 76 N N -0.389 118.324 118.700 0.022 0.000 2.166 76 N HA -0.154 4.591 4.740 0.009 0.000 0.186 76 N C 1.748 177.350 175.510 0.155 0.000 1.019 76 N CA 0.818 53.898 53.050 0.050 0.000 0.856 76 N CB -0.123 38.418 38.487 0.090 0.000 0.993 76 N HN 0.322 nan 8.380 nan 0.000 0.426 77 A N 1.305 124.226 122.820 0.169 0.000 1.917 77 A HA -0.238 4.088 4.320 0.009 0.000 0.219 77 A C 2.072 179.720 177.584 0.106 0.000 1.182 77 A CA 1.683 53.852 52.037 0.220 0.000 0.633 77 A CB -0.500 18.590 19.000 0.150 0.000 0.819 77 A HN 0.281 nan 8.150 nan 0.000 0.448 78 E N -0.058 120.145 120.200 0.006 0.000 2.204 78 E HA -0.119 4.237 4.350 0.009 0.000 0.194 78 E C 2.135 178.684 176.600 -0.086 0.000 0.989 78 E CA 0.982 57.339 56.400 -0.073 0.000 0.824 78 E CB -0.144 29.519 29.700 -0.061 0.000 0.756 78 E HN 0.533 nan 8.360 nan 0.000 0.477 79 R N -0.670 119.780 120.500 -0.082 0.000 2.115 79 R HA -0.085 4.261 4.340 0.009 0.000 0.230 79 R C 2.037 178.160 176.300 -0.295 0.000 1.111 79 R CA 1.063 57.056 56.100 -0.179 0.000 0.976 79 R CB -0.465 29.696 30.300 -0.232 0.000 0.870 79 R HN 0.287 nan 8.270 nan 0.000 0.445 80 F N 1.356 121.160 119.950 -0.243 0.000 2.163 80 F HA -0.032 4.501 4.527 0.009 0.000 0.297 80 F C 2.561 178.024 175.800 -0.561 0.000 1.094 80 F CA 1.156 58.886 58.000 -0.449 0.000 1.290 80 F CB -0.181 38.756 39.000 -0.105 0.000 1.017 80 F HN -0.137 nan 8.300 nan 0.000 0.483 81 K N 0.068 120.383 120.400 -0.143 0.000 2.097 81 K HA -0.183 4.143 4.320 0.009 0.000 0.206 81 K C 2.201 178.768 176.600 -0.055 0.000 1.049 81 K CA 0.964 57.122 56.287 -0.215 0.000 0.933 81 K CB 0.023 32.236 32.500 -0.479 0.000 0.717 81 K HN -0.010 nan 8.250 nan 0.000 0.442 82 K N 0.932 121.277 120.400 -0.093 0.000 2.062 82 K HA -0.115 4.211 4.320 0.009 0.000 0.205 82 K C 2.084 178.714 176.600 0.050 0.000 1.051 82 K CA 0.663 56.951 56.287 0.001 0.000 0.941 82 K CB -0.472 32.023 32.500 -0.008 0.000 0.719 82 K HN 0.091 nan 8.250 nan 0.000 0.440 83 L N 0.364 121.497 121.223 -0.150 0.000 1.989 83 L HA -0.156 4.190 4.340 0.009 0.000 0.211 83 L C 1.976 178.901 176.870 0.092 0.000 1.071 83 L CA 1.838 56.537 54.840 -0.235 0.000 0.749 83 L CB -0.890 40.767 42.059 -0.670 0.000 0.890 83 L HN 0.282 nan 8.230 nan 0.000 0.431 84 W N -0.151 121.275 121.300 0.210 0.000 2.387 84 W HA -0.182 4.484 4.660 0.011 0.000 0.272 84 W C 2.487 179.122 176.519 0.193 0.000 1.224 84 W CA 0.588 58.083 57.345 0.250 0.000 1.210 84 W CB -0.108 29.609 29.460 0.428 0.000 1.125 84 W HN 0.370 nan 8.180 nan 0.000 0.572 85 E N 0.383 120.804 120.200 0.369 0.000 2.122 85 E HA -0.187 4.168 4.350 0.009 0.000 0.190 85 E C 1.919 178.654 176.600 0.224 0.000 0.977 85 E CA 0.799 57.337 56.400 0.230 0.000 0.820 85 E CB -0.332 29.472 29.700 0.172 0.000 0.770 85 E HN 0.262 nan 8.360 nan 0.000 0.462 86 F N 1.484 121.497 119.950 0.105 0.000 2.113 86 F HA -0.046 4.486 4.527 0.009 0.000 0.297 86 F C 1.713 177.547 175.800 0.057 0.000 1.103 86 F CA 1.184 59.229 58.000 0.075 0.000 1.248 86 F CB -0.079 38.928 39.000 0.012 0.000 0.999 86 F HN -0.042 nan 8.300 nan 0.000 0.475 87 L N 0.609 121.862 121.223 0.050 0.000 2.650 87 L HA 0.010 4.356 4.340 0.009 0.000 0.235 87 L C 0.671 177.542 176.870 0.002 0.000 1.149 87 L CA 0.383 55.204 54.840 -0.031 0.000 0.887 87 L CB -1.015 41.156 42.059 0.187 0.000 1.021 87 L HN 0.131 nan 8.230 nan 0.000 0.441 88 K N 0.583 120.995 120.400 0.021 0.000 3.035 88 K HA -0.179 4.147 4.320 0.009 0.000 0.262 88 K C -0.166 176.465 176.600 0.052 0.000 1.024 88 K CA 0.294 56.594 56.287 0.021 0.000 0.748 88 K CB -1.243 31.239 32.500 -0.029 0.000 1.247 88 K HN 0.201 nan 8.250 nan 0.000 0.482 89 I N 1.505 122.149 120.570 0.124 0.000 2.533 89 I HA 0.011 4.187 4.170 0.009 0.000 0.284 89 I C 1.048 177.176 176.117 0.018 0.000 1.109 89 I CA 0.505 61.878 61.300 0.121 0.000 1.412 89 I CB 0.761 38.869 38.000 0.180 0.000 1.396 89 I HN 0.139 nan 8.210 nan 0.000 0.543 90 E N 6.593 126.808 120.200 0.025 0.000 2.127 90 E HA 0.126 4.481 4.350 0.009 0.000 0.262 90 E C -0.793 175.734 176.600 -0.123 0.000 1.144 90 E CA -0.364 55.996 56.400 -0.067 0.000 1.144 90 E CB 0.175 29.897 29.700 0.037 0.000 1.297 90 E HN 0.462 nan 8.360 nan 0.000 0.469 91 Y N -1.662 118.409 120.300 -0.383 0.000 2.326 91 Y HA 0.343 4.898 4.550 0.009 0.000 0.324 91 Y C 1.233 176.887 175.900 -0.411 0.000 1.291 91 Y CA -0.788 56.835 58.100 -0.795 0.000 1.348 91 Y CB 0.426 38.149 38.460 -1.228 0.000 1.294 91 Y HN -0.157 nan 8.280 nan 0.000 0.525 92 T N -0.017 114.406 114.554 -0.217 0.000 2.937 92 T HA 0.067 4.423 4.350 0.009 0.000 0.260 92 T C 0.193 174.755 174.700 -0.230 0.000 1.051 92 T CA 1.180 63.061 62.100 -0.365 0.000 1.141 92 T CB -0.117 68.206 68.868 -0.910 0.000 0.879 92 T HN 0.679 nan 8.240 nan 0.000 0.459 93 K N -0.546 119.832 120.400 -0.037 0.000 2.578 93 K HA 0.499 4.825 4.320 0.009 0.000 0.287 93 K C -2.331 174.356 176.600 0.144 0.000 1.010 93 K CA -0.867 55.492 56.287 0.119 0.000 0.889 93 K CB 1.622 34.154 32.500 0.053 0.000 1.514 93 K HN 0.024 nan 8.250 nan 0.000 0.424 94 F N 3.278 123.240 119.950 0.020 0.000 2.539 94 F HA 0.515 5.048 4.527 0.010 0.000 0.328 94 F C -1.153 174.613 175.800 -0.056 0.000 1.148 94 F CA -0.737 57.199 58.000 -0.107 0.000 0.940 94 F CB 1.096 40.082 39.000 -0.024 0.000 1.194 94 F HN 0.433 nan 8.300 nan 0.000 0.438 95 I N 6.420 126.843 120.570 -0.244 0.000 2.460 95 I HA 0.559 4.734 4.170 0.009 0.000 0.298 95 I C -1.058 174.942 176.117 -0.195 0.000 0.989 95 I CA -0.730 60.483 61.300 -0.144 0.000 1.173 95 I CB 1.029 38.908 38.000 -0.202 0.000 1.338 95 I HN 0.633 nan 8.210 nan 0.000 0.456 96 R N 3.803 124.252 120.500 -0.085 0.000 2.513 96 R HA 0.266 4.611 4.340 0.009 0.000 0.301 96 R C 0.534 176.725 176.300 -0.181 0.000 0.968 96 R CA -0.463 55.578 56.100 -0.098 0.000 0.872 96 R CB 1.646 31.974 30.300 0.048 0.000 1.177 96 R HN 0.714 nan 8.270 nan 0.000 0.444 97 T N -2.597 111.778 114.554 -0.299 0.000 3.228 97 T HA -0.116 4.239 4.350 0.009 0.000 0.261 97 T C 1.336 176.043 174.700 0.012 0.000 1.171 97 T CA 1.184 63.147 62.100 -0.228 0.000 1.056 97 T CB -0.359 68.355 68.868 -0.257 0.000 0.938 97 T HN 0.701 nan 8.240 nan 0.000 0.539 98 T N -2.229 112.296 114.554 -0.049 0.000 3.040 98 T HA 0.147 4.502 4.350 0.009 0.000 0.250 98 T C 0.147 174.910 174.700 0.105 0.000 1.058 98 T CA -0.560 61.567 62.100 0.045 0.000 0.988 98 T CB -0.050 68.844 68.868 0.044 0.000 0.993 98 T HN 0.187 nan 8.240 nan 0.000 0.519 99 D N 3.549 124.017 120.400 0.112 0.000 2.450 99 D HA 0.147 4.793 4.640 0.009 0.000 0.247 99 D C -1.559 174.847 176.300 0.176 0.000 1.162 99 D CA -1.858 52.227 54.000 0.141 0.000 0.879 99 D CB 1.591 42.479 40.800 0.147 0.000 1.163 99 D HN 0.091 nan 8.370 nan 0.000 0.472 100 P HA -0.199 nan 4.420 nan 0.000 0.216 100 P C 1.321 178.696 177.300 0.124 0.000 1.150 100 P CA 0.990 64.155 63.100 0.108 0.000 0.843 100 P CB 0.048 31.804 31.700 0.093 0.000 0.787 101 Y N -1.035 119.321 120.300 0.094 0.000 2.207 101 Y HA -0.278 4.277 4.550 0.009 0.000 0.287 101 Y C 2.662 178.649 175.900 0.146 0.000 1.156 101 Y CA 1.933 60.096 58.100 0.106 0.000 1.182 101 Y CB -0.672 37.844 38.460 0.093 0.000 0.979 101 Y HN 0.052 nan 8.280 nan 0.000 0.521 102 H N -0.670 118.518 119.070 0.198 0.000 2.333 102 H HA -0.124 4.437 4.556 0.009 0.000 0.302 102 H C 2.399 177.786 175.328 0.098 0.000 1.075 102 H CA 2.360 58.497 56.048 0.149 0.000 1.348 102 H CB -0.701 29.119 29.762 0.095 0.000 1.393 102 H HN 0.230 nan 8.280 nan 0.000 0.509 103 V N -0.148 119.743 119.914 -0.040 0.000 2.407 103 V HA -0.167 3.958 4.120 0.009 0.000 0.248 103 V C 2.278 178.261 176.094 -0.185 0.000 1.055 103 V CA 2.302 64.507 62.300 -0.157 0.000 1.049 103 V CB -0.584 31.185 31.823 -0.090 0.000 0.662 103 V HN 0.221 nan 8.190 nan 0.000 0.455 104 K N 0.034 120.353 120.400 -0.136 0.000 2.026 104 K HA -0.112 4.214 4.320 0.009 0.000 0.208 104 K C 1.842 178.330 176.600 -0.187 0.000 1.048 104 K CA 2.204 58.393 56.287 -0.164 0.000 0.929 104 K CB -0.896 31.496 32.500 -0.179 0.000 0.713 104 K HN 0.599 nan 8.250 nan 0.000 0.439 105 F N 0.172 119.930 119.950 -0.319 0.000 2.069 105 F HA -0.215 4.317 4.527 0.008 0.000 0.298 105 F C 1.853 177.483 175.800 -0.283 0.000 1.113 105 F CA 1.468 59.303 58.000 -0.275 0.000 1.214 105 F CB -0.431 38.450 39.000 -0.198 0.000 0.978 105 F HN -0.172 nan 8.300 nan 0.000 0.474 106 V N 0.485 120.268 119.914 -0.218 0.000 2.287 106 V HA -0.372 3.753 4.120 0.009 0.000 0.248 106 V C 2.331 178.280 176.094 -0.242 0.000 1.053 106 V CA 2.382 64.503 62.300 -0.298 0.000 1.027 106 V CB -0.920 30.734 31.823 -0.282 0.000 0.646 106 V HN 0.427 nan 8.190 nan 0.000 0.447 107 Q N -0.310 119.341 119.800 -0.248 0.000 2.061 107 Q HA -0.247 4.098 4.340 0.009 0.000 0.204 107 Q C 2.379 178.294 176.000 -0.143 0.000 0.984 107 Q CA 1.716 57.387 55.803 -0.221 0.000 0.846 107 Q CB -0.241 28.356 28.738 -0.236 0.000 0.902 107 Q HN 0.633 nan 8.270 nan 0.000 0.421 108 K N 0.105 120.369 120.400 -0.227 0.000 2.002 108 K HA -0.127 4.199 4.320 0.009 0.000 0.209 108 K C 2.108 178.573 176.600 -0.225 0.000 1.048 108 K CA 1.330 57.488 56.287 -0.215 0.000 0.930 108 K CB -0.443 31.879 32.500 -0.296 0.000 0.714 108 K HN 0.025 nan 8.250 nan 0.000 0.438 109 V N 1.175 120.830 119.914 -0.431 0.000 2.594 109 V HA -0.210 3.916 4.120 0.009 0.000 0.253 109 V C 1.819 177.823 176.094 -0.150 0.000 1.069 109 V CA 1.355 63.408 62.300 -0.412 0.000 1.082 109 V CB -0.403 30.923 31.823 -0.828 0.000 0.680 109 V HN 0.240 nan 8.190 nan 0.000 0.469 110 F N 1.073 120.907 119.950 -0.193 0.000 2.113 110 F HA -0.138 4.395 4.527 0.009 0.000 0.297 110 F C 2.337 178.116 175.800 -0.035 0.000 1.103 110 F CA 2.319 60.235 58.000 -0.140 0.000 1.248 110 F CB -0.114 38.707 39.000 -0.298 0.000 0.999 110 F HN 0.226 nan 8.300 nan 0.000 0.475 111 E N 0.048 120.387 120.200 0.232 0.000 2.051 111 E HA -0.286 4.070 4.350 0.009 0.000 0.192 111 E C 2.101 178.776 176.600 0.126 0.000 0.991 111 E CA 1.365 57.940 56.400 0.291 0.000 0.799 111 E CB -0.199 29.660 29.700 0.265 0.000 0.748 111 E HN 0.368 nan 8.360 nan 0.000 0.449 112 E N -0.024 120.196 120.200 0.033 0.000 2.160 112 E HA -0.187 4.169 4.350 0.009 0.000 0.195 112 E C 1.787 178.393 176.600 0.010 0.000 0.991 112 E CA 1.309 57.711 56.400 0.003 0.000 0.810 112 E CB -0.464 29.212 29.700 -0.040 0.000 0.742 112 E HN 0.324 nan 8.360 nan 0.000 0.466 113 C N -0.287 119.014 119.300 0.000 0.000 2.440 113 C HA -0.059 4.406 4.460 0.009 0.000 0.278 113 C C 2.333 177.356 174.990 0.055 0.000 1.295 113 C CA 0.734 59.782 59.018 0.050 0.000 1.738 113 C CB -1.184 26.596 27.740 0.066 0.000 1.987 113 C HN 0.551 nan 8.230 nan 0.000 0.492 114 Y N 2.122 122.351 120.300 -0.118 0.000 2.163 114 Y HA -0.141 4.414 4.550 0.009 0.000 0.288 114 Y C 2.376 178.249 175.900 -0.044 0.000 1.136 114 Y CA 1.632 59.695 58.100 -0.062 0.000 1.147 114 Y CB -0.458 37.988 38.460 -0.022 0.000 0.987 114 Y HN 0.254 nan 8.280 nan 0.000 0.509 115 K N -0.061 120.314 120.400 -0.042 0.000 2.032 115 K HA -0.183 4.142 4.320 0.009 0.000 0.209 115 K C 1.981 178.509 176.600 -0.120 0.000 1.048 115 K CA 1.802 58.015 56.287 -0.123 0.000 0.927 115 K CB -0.303 32.174 32.500 -0.038 0.000 0.712 115 K HN 0.318 nan 8.250 nan 0.000 0.441 116 R N -0.176 120.290 120.500 -0.056 0.000 2.357 116 R HA -0.037 4.308 4.340 0.009 0.000 0.202 116 R C 1.142 177.409 176.300 -0.055 0.000 1.047 116 R CA 0.623 56.701 56.100 -0.036 0.000 1.034 116 R CB -0.041 30.267 30.300 0.012 0.000 0.875 116 R HN 0.504 nan 8.270 nan 0.000 0.473 117 G N 0.972 109.708 108.800 -0.107 0.000 2.179 117 G HA2 -0.245 3.720 3.960 0.009 0.000 0.260 117 G HA3 -0.245 3.720 3.960 0.009 0.000 0.260 117 G C 0.349 175.231 174.900 -0.029 0.000 0.977 117 G CA 0.358 45.389 45.100 -0.115 0.000 0.641 117 G HN 0.340 nan 8.290 nan 0.000 0.533 118 D N 0.066 120.474 120.400 0.012 0.000 2.340 118 D HA 0.221 4.867 4.640 0.009 0.000 0.220 118 D C 1.078 177.381 176.300 0.006 0.000 1.039 118 D CA 0.585 54.567 54.000 -0.030 0.000 0.866 118 D CB 0.519 41.311 40.800 -0.013 0.000 0.913 118 D HN 0.512 nan 8.370 nan 0.000 0.523 119 I N 0.625 121.282 120.570 0.144 0.000 2.582 119 I HA 0.261 4.437 4.170 0.009 0.000 0.292 119 I C -0.956 175.430 176.117 0.448 0.000 1.066 119 I CA -1.138 60.298 61.300 0.226 0.000 1.053 119 I CB 1.979 40.042 38.000 0.105 0.000 1.241 119 I HN -0.174 nan 8.210 nan 0.000 0.421 120 Y N 4.005 124.525 120.300 0.367 0.000 2.644 120 Y HA 0.677 5.232 4.550 0.008 0.000 0.338 120 Y C -1.674 174.349 175.900 0.205 0.000 1.119 120 Y CA -1.330 56.972 58.100 0.337 0.000 1.060 120 Y CB 1.347 39.873 38.460 0.109 0.000 1.294 120 Y HN 0.378 nan 8.280 nan 0.000 0.472 121 L N 2.343 123.687 121.223 0.202 0.000 2.264 121 L HA 0.789 5.134 4.340 0.009 0.000 0.289 121 L C -0.008 176.917 176.870 0.091 0.000 1.044 121 L CA 0.017 54.707 54.840 -0.250 0.000 0.807 121 L CB 0.658 42.469 42.059 -0.414 0.000 1.192 121 L HN 1.089 nan 8.230 nan 0.000 0.425 122 G N 3.622 112.494 108.800 0.120 0.000 3.195 122 G HA2 0.526 4.492 3.960 0.009 0.000 0.217 122 G HA3 0.526 4.492 3.960 0.009 0.000 0.217 122 G C -1.554 173.465 174.900 0.199 0.000 1.166 122 G CA -0.304 44.892 45.100 0.161 0.000 0.812 122 G HN 0.467 nan 8.290 nan 0.000 0.617 123 E N -1.372 118.954 120.200 0.210 0.000 2.292 123 E HA 0.487 4.843 4.350 0.009 0.000 0.272 123 E C -1.684 175.157 176.600 0.401 0.000 0.881 123 E CA -0.633 55.927 56.400 0.266 0.000 0.754 123 E CB 2.557 32.346 29.700 0.147 0.000 1.201 123 E HN 0.437 nan 8.360 nan 0.000 0.425 124 Y N 1.766 122.253 120.300 0.311 0.000 2.299 124 Y HA 0.213 4.769 4.550 0.009 0.000 0.335 124 Y C 0.587 176.593 175.900 0.177 0.000 1.287 124 Y CA -0.065 58.223 58.100 0.313 0.000 1.424 124 Y CB 0.693 39.240 38.460 0.146 0.000 1.326 124 Y HN 0.435 nan 8.280 nan 0.000 0.567 159 E N -0.703 119.580 120.200 0.139 0.000 2.428 159 E HA 0.160 4.516 4.350 0.009 0.000 0.311 159 E C -3.007 173.692 176.600 0.166 0.000 1.077 159 E CA -1.163 55.302 56.400 0.107 0.000 0.657 159 E CB 0.162 29.879 29.700 0.028 0.000 1.268 159 E HN -0.172 nan 8.360 nan 0.000 0.407 160 P HA -0.133 nan 4.420 nan 0.000 0.258 160 P C -0.696 176.709 177.300 0.175 0.000 1.136 160 P CA 1.196 64.404 63.100 0.181 0.000 0.761 160 P CB 0.433 32.240 31.700 0.179 0.000 0.724 161 S N 2.390 118.140 115.700 0.083 0.000 2.607 161 S HA 0.558 5.033 4.470 0.009 0.000 0.273 161 S C -1.280 173.252 174.600 -0.112 0.000 1.148 161 S CA -0.944 57.212 58.200 -0.072 0.000 0.833 161 S CB 0.861 64.008 63.200 -0.088 0.000 1.130 161 S HN 0.195 nan 8.310 nan 0.000 0.470 162 Y N 0.481 120.619 120.300 -0.270 0.000 2.301 162 Y HA 0.641 5.196 4.550 0.009 0.000 0.325 162 Y C -0.306 175.408 175.900 -0.309 0.000 1.203 162 Y CA -0.263 57.746 58.100 -0.151 0.000 1.255 162 Y CB 0.847 39.253 38.460 -0.091 0.000 1.232 162 Y HN 0.592 nan 8.280 nan 0.000 0.501 163 F N 1.799 121.561 119.950 -0.314 0.000 2.579 163 F HA 0.409 4.941 4.527 0.008 0.000 0.324 163 F C -0.864 174.804 175.800 -0.220 0.000 1.058 163 F CA -1.419 56.381 58.000 -0.334 0.000 0.944 163 F CB 1.304 39.960 39.000 -0.574 0.000 1.245 163 F HN 0.250 nan 8.300 nan 0.000 0.477 164 F N 2.045 122.057 119.950 0.102 0.000 2.427 164 F HA 0.473 5.005 4.527 0.008 0.000 0.346 164 F C 0.686 176.654 175.800 0.281 0.000 1.120 164 F CA -1.002 57.112 58.000 0.190 0.000 1.033 164 F CB 1.057 40.248 39.000 0.319 0.000 1.126 164 F HN 0.399 nan 8.300 nan 0.000 0.462 165 R N 6.353 126.655 120.500 -0.330 0.000 5.010 165 R HA -0.031 4.314 4.340 0.009 0.000 0.175 165 R C 1.388 177.672 176.300 -0.026 0.000 2.216 165 R CA -0.062 55.984 56.100 -0.091 0.000 1.778 165 R CB -0.640 29.618 30.300 -0.070 0.000 1.310 165 R HN 0.731 nan 8.270 nan 0.000 0.814 166 L N 0.391 121.728 121.223 0.191 0.000 2.042 166 L HA -0.249 4.097 4.340 0.009 0.000 0.210 166 L C 2.254 179.303 176.870 0.298 0.000 1.076 166 L CA 1.972 57.057 54.840 0.409 0.000 0.749 166 L CB -0.640 41.656 42.059 0.397 0.000 0.893 166 L HN 0.299 nan 8.230 nan 0.000 0.432 167 S N -0.614 115.187 115.700 0.169 0.000 2.392 167 S HA -0.269 4.206 4.470 0.009 0.000 0.232 167 S C 1.901 176.520 174.600 0.032 0.000 1.041 167 S CA 1.740 59.990 58.200 0.082 0.000 1.026 167 S CB -0.348 62.875 63.200 0.038 0.000 0.845 167 S HN 0.626 nan 8.310 nan 0.000 0.465 168 K N -0.753 119.641 120.400 -0.010 0.000 2.555 168 K HA -0.002 4.323 4.320 0.009 0.000 0.193 168 K C 0.346 176.758 176.600 -0.313 0.000 1.032 168 K CA 0.650 56.826 56.287 -0.185 0.000 1.004 168 K CB -0.080 32.242 32.500 -0.296 0.000 0.804 168 K HN 0.552 nan 8.250 nan 0.000 0.496 169 Y N 0.510 120.814 120.300 0.006 0.000 2.607 169 Y HA 0.095 4.649 4.550 0.008 0.000 0.266 169 Y C 2.104 178.003 175.900 -0.001 0.000 1.178 169 Y CA -0.299 57.813 58.100 0.020 0.000 1.226 169 Y CB 0.257 38.773 38.460 0.093 0.000 1.144 169 Y HN 0.078 nan 8.280 nan 0.000 0.528 170 Q N 0.577 120.426 119.800 0.081 0.000 2.079 170 Q HA -0.181 4.165 4.340 0.009 0.000 0.200 170 Q C 1.071 177.066 176.000 -0.008 0.000 0.974 170 Q CA 1.945 57.770 55.803 0.038 0.000 0.840 170 Q CB 0.205 28.945 28.738 0.004 0.000 0.898 170 Q HN 0.412 nan 8.270 nan 0.000 0.430 171 D N 0.466 120.846 120.400 -0.034 0.000 2.077 171 D HA -0.124 4.522 4.640 0.009 0.000 0.196 171 D C 1.774 178.030 176.300 -0.073 0.000 0.986 171 D CA 1.153 55.121 54.000 -0.054 0.000 0.829 171 D CB -0.076 40.686 40.800 -0.062 0.000 0.983 171 D HN 0.203 nan 8.370 nan 0.000 0.453 172 K N 0.450 120.815 120.400 -0.057 0.000 2.127 172 K HA -0.152 4.173 4.320 0.009 0.000 0.208 172 K C 2.323 178.834 176.600 -0.148 0.000 1.047 172 K CA 0.752 57.004 56.287 -0.058 0.000 0.927 172 K CB -0.183 32.339 32.500 0.037 0.000 0.716 172 K HN 0.132 nan 8.250 nan 0.000 0.450 173 L N 0.591 121.718 121.223 -0.160 0.000 2.005 173 L HA -0.195 4.151 4.340 0.009 0.000 0.207 173 L C 2.325 178.751 176.870 -0.740 0.000 1.072 173 L CA 1.103 55.692 54.840 -0.418 0.000 0.744 173 L CB -0.368 41.563 42.059 -0.213 0.000 0.895 173 L HN 0.202 nan 8.230 nan 0.000 0.433 174 L N -0.268 120.747 121.223 -0.347 0.000 2.079 174 L HA -0.271 4.074 4.340 0.009 0.000 0.210 174 L C 2.583 179.345 176.870 -0.181 0.000 1.081 174 L CA 1.481 56.216 54.840 -0.176 0.000 0.752 174 L CB -0.505 41.546 42.059 -0.013 0.000 0.896 174 L HN 0.394 nan 8.230 nan 0.000 0.433 175 E N 0.698 120.786 120.200 -0.186 0.000 2.031 175 E HA -0.294 4.061 4.350 0.009 0.000 0.193 175 E C 2.223 178.723 176.600 -0.167 0.000 0.994 175 E CA 1.476 57.798 56.400 -0.130 0.000 0.800 175 E CB -0.181 29.453 29.700 -0.109 0.000 0.752 175 E HN 0.291 nan 8.360 nan 0.000 0.447 176 L N 0.606 121.649 121.223 -0.300 0.000 2.051 176 L HA -0.254 4.092 4.340 0.009 0.000 0.214 176 L C 2.031 178.787 176.870 -0.190 0.000 1.076 176 L CA 1.932 56.573 54.840 -0.332 0.000 0.758 176 L CB -0.898 40.837 42.059 -0.540 0.000 0.890 176 L HN 0.351 nan 8.230 nan 0.000 0.433 177 Y N -0.481 119.776 120.300 -0.072 0.000 2.181 177 Y HA -0.229 4.324 4.550 0.004 0.000 0.288 177 Y C 2.753 178.654 175.900 0.002 0.000 1.146 177 Y CA 1.166 59.263 58.100 -0.006 0.000 1.164 177 Y CB -0.293 38.181 38.460 0.024 0.000 0.982 177 Y HN 0.370 nan 8.280 nan 0.000 0.515 178 E N 1.119 121.395 120.200 0.127 0.000 2.046 178 E HA -0.221 4.135 4.350 0.009 0.000 0.190 178 E C 2.270 178.895 176.600 0.041 0.000 0.982 178 E CA 1.058 57.502 56.400 0.073 0.000 0.800 178 E CB -0.035 29.690 29.700 0.041 0.000 0.756 178 E HN 0.341 nan 8.360 nan 0.000 0.449 179 K N 0.073 120.479 120.400 0.011 0.000 2.057 179 K HA -0.088 4.237 4.320 0.009 0.000 0.206 179 K C 0.066 176.678 176.600 0.019 0.000 1.050 179 K CA 1.083 57.371 56.287 0.001 0.000 0.935 179 K CB 0.089 32.572 32.500 -0.027 0.000 0.715 179 K HN 0.012 nan 8.250 nan 0.000 0.439 180 N N 1.879 120.598 118.700 0.032 0.000 2.898 180 N HA 0.164 4.909 4.740 0.009 0.000 0.245 180 N C -2.423 173.167 175.510 0.134 0.000 1.185 180 N CA -1.443 51.649 53.050 0.071 0.000 0.879 180 N CB 1.721 40.242 38.487 0.058 0.000 1.157 180 N HN 0.136 nan 8.380 nan 0.000 0.503 181 P HA -0.030 nan 4.420 nan 0.000 0.230 181 P C 0.570 177.920 177.300 0.083 0.000 1.158 181 P CA 0.992 64.148 63.100 0.095 0.000 0.769 181 P CB 0.500 32.233 31.700 0.056 0.000 0.807 182 E N -2.340 117.919 120.200 0.098 0.000 2.463 182 E HA 0.055 4.411 4.350 0.009 0.000 0.193 182 E C 0.965 177.624 176.600 0.097 0.000 1.041 182 E CA -0.285 56.155 56.400 0.066 0.000 0.879 182 E CB -0.364 29.368 29.700 0.053 0.000 0.997 182 E HN 0.178 nan 8.360 nan 0.000 0.478 183 F N 1.158 121.114 119.950 0.009 0.000 2.113 183 F HA -0.011 4.519 4.527 0.004 0.000 0.297 183 F C 0.604 176.396 175.800 -0.014 0.000 1.103 183 F CA 0.846 58.865 58.000 0.030 0.000 1.248 183 F CB 0.374 39.441 39.000 0.111 0.000 0.999 183 F HN -0.176 nan 8.300 nan 0.000 0.475 184 I N 0.850 121.407 120.570 -0.022 0.000 2.336 184 I HA 0.202 4.378 4.170 0.009 0.000 0.292 184 I C 0.892 176.836 176.117 -0.289 0.000 0.991 184 I CA -0.208 60.957 61.300 -0.226 0.000 1.227 184 I CB 1.516 39.397 38.000 -0.198 0.000 1.366 184 I HN 0.041 nan 8.210 nan 0.000 0.466 185 Q N 5.007 124.516 119.800 -0.486 0.000 2.304 185 Q HA 0.262 4.607 4.340 0.009 0.000 0.204 185 Q C -1.767 173.780 176.000 -0.754 0.000 0.936 185 Q CA 0.303 55.741 55.803 -0.609 0.000 0.878 185 Q CB -0.525 27.805 28.738 -0.679 0.000 0.983 185 Q HN 0.376 nan 8.270 nan 0.000 0.516 186 P HA 0.038 nan 4.420 nan 0.000 0.271 186 P C -0.171 176.736 177.300 -0.656 0.000 1.233 186 P CA 0.177 62.732 63.100 -0.910 0.000 0.764 186 P CB 0.681 31.605 31.700 -1.293 0.000 0.825 187 D N 2.115 122.318 120.400 -0.328 0.000 2.170 187 D HA -0.235 4.410 4.640 0.009 0.000 0.193 187 D C 1.581 177.823 176.300 -0.096 0.000 1.004 187 D CA 1.848 55.764 54.000 -0.139 0.000 0.860 187 D CB -0.561 40.238 40.800 -0.000 0.000 0.931 187 D HN 0.596 nan 8.370 nan 0.000 0.448 188 Y N -0.911 119.327 120.300 -0.105 0.000 2.293 188 Y HA 0.052 4.606 4.550 0.007 0.000 0.291 188 Y C 2.108 177.937 175.900 -0.119 0.000 1.137 188 Y CA 0.448 58.491 58.100 -0.096 0.000 1.202 188 Y CB -0.321 38.089 38.460 -0.082 0.000 0.990 188 Y HN -0.199 nan 8.280 nan 0.000 0.537 189 R N 1.415 121.690 120.500 -0.376 0.000 2.115 189 R HA -0.043 4.302 4.340 0.009 0.000 0.226 189 R C 2.270 178.420 176.300 -0.250 0.000 1.100 189 R CA 1.541 57.457 56.100 -0.306 0.000 0.980 189 R CB -0.607 29.427 30.300 -0.443 0.000 0.875 189 R HN 0.631 nan 8.270 nan 0.000 0.445 190 R N 0.637 120.979 120.500 -0.262 0.000 2.189 190 R HA 0.035 4.380 4.340 0.009 0.000 0.218 190 R C 1.340 177.519 176.300 -0.201 0.000 1.074 190 R CA 1.225 57.177 56.100 -0.247 0.000 0.991 190 R CB -0.217 29.957 30.300 -0.209 0.000 0.883 190 R HN 0.077 nan 8.270 nan 0.000 0.457 191 N N 1.608 120.235 118.700 -0.121 0.000 2.109 191 N HA -0.142 4.604 4.740 0.009 0.000 0.188 191 N C 1.389 176.866 175.510 -0.054 0.000 1.034 191 N CA 1.765 54.776 53.050 -0.065 0.000 0.846 191 N CB -0.243 38.234 38.487 -0.016 0.000 1.010 191 N HN 0.447 nan 8.380 nan 0.000 0.425 192 E N 0.772 120.939 120.200 -0.055 0.000 2.130 192 E HA -0.135 4.220 4.350 0.009 0.000 0.196 192 E C 1.805 178.398 176.600 -0.013 0.000 0.998 192 E CA 0.796 57.175 56.400 -0.034 0.000 0.806 192 E CB -0.013 29.645 29.700 -0.069 0.000 0.738 192 E HN 0.306 nan 8.360 nan 0.000 0.459 193 I N 1.071 121.588 120.570 -0.090 0.000 2.333 193 I HA -0.161 4.014 4.170 0.009 0.000 0.246 193 I C 2.599 178.708 176.117 -0.015 0.000 1.106 193 I CA 0.912 62.176 61.300 -0.059 0.000 1.411 193 I CB -1.118 36.742 38.000 -0.232 0.000 1.082 193 I HN 0.217 nan 8.210 nan 0.000 0.420 194 I N -1.175 119.306 120.570 -0.148 0.000 2.179 194 I HA -0.239 3.937 4.170 0.009 0.000 0.242 194 I C 2.782 178.944 176.117 0.076 0.000 1.088 194 I CA 1.771 63.062 61.300 -0.014 0.000 1.357 194 I CB -0.802 37.198 38.000 0.001 0.000 1.051 194 I HN 0.018 nan 8.210 nan 0.000 0.409 195 S N 0.978 116.711 115.700 0.055 0.000 2.353 195 S HA -0.242 4.233 4.470 0.009 0.000 0.222 195 S C 1.944 176.606 174.600 0.104 0.000 1.035 195 S CA 1.870 60.110 58.200 0.067 0.000 1.025 195 S CB -0.735 62.499 63.200 0.057 0.000 0.902 195 S HN 0.600 nan 8.310 nan 0.000 0.440 196 F N 2.245 122.185 119.950 -0.016 0.000 2.043 196 F HA -0.168 4.364 4.527 0.007 0.000 0.297 196 F C 2.186 178.006 175.800 0.033 0.000 1.118 196 F CA 1.962 59.959 58.000 -0.004 0.000 1.202 196 F CB -1.034 37.946 39.000 -0.032 0.000 0.965 196 F HN 0.072 nan 8.300 nan 0.000 0.482 197 V N 0.435 120.324 119.914 -0.042 0.000 2.295 197 V HA -0.302 3.823 4.120 0.009 0.000 0.246 197 V C 1.945 177.988 176.094 -0.085 0.000 1.049 197 V CA 2.135 64.375 62.300 -0.100 0.000 1.024 197 V CB -0.718 31.225 31.823 0.200 0.000 0.648 197 V HN 0.225 nan 8.190 nan 0.000 0.447 198 K N 0.453 120.849 120.400 -0.006 0.000 2.942 198 K HA -0.125 4.200 4.320 0.009 0.000 0.249 198 K C 0.966 177.540 176.600 -0.043 0.000 0.911 198 K CA 0.609 56.891 56.287 -0.007 0.000 1.100 198 K CB -0.261 32.253 32.500 0.024 0.000 0.952 198 K HN 0.795 nan 8.250 nan 0.000 0.467 199 Q N -3.796 115.945 119.800 -0.098 0.000 1.752 199 Q HA 0.161 4.506 4.340 0.009 0.000 0.169 199 Q C 0.426 176.350 176.000 -0.127 0.000 0.747 199 Q CA -0.074 55.673 55.803 -0.094 0.000 0.814 199 Q CB 0.831 29.527 28.738 -0.069 0.000 1.218 199 Q HN 0.104 nan 8.270 nan 0.000 0.384 200 G N 0.538 109.231 108.800 -0.178 0.000 3.218 200 G HA2 0.440 4.405 3.960 0.009 0.000 0.143 200 G HA3 0.440 4.405 3.960 0.009 0.000 0.143 200 G C -1.243 173.576 174.900 -0.135 0.000 1.220 200 G CA -0.146 44.857 45.100 -0.161 0.000 1.382 200 G HN 0.380 nan 8.290 nan 0.000 0.682 201 L N 0.640 121.770 121.223 -0.155 0.000 2.443 201 L HA -0.082 4.263 4.340 0.009 0.000 0.645 201 L C -0.220 176.658 176.870 0.015 0.000 1.007 201 L CA 0.199 55.013 54.840 -0.043 0.000 1.350 201 L CB -0.964 41.090 42.059 -0.008 0.000 2.011 201 L HN 0.904 nan 8.230 nan 0.000 0.954 202 K N 2.157 122.584 120.400 0.045 0.000 2.095 202 K HA 0.542 4.868 4.320 0.009 0.000 0.252 202 K C -0.052 176.617 176.600 0.114 0.000 0.977 202 K CA -0.492 55.828 56.287 0.056 0.000 0.900 202 K CB 1.041 33.569 32.500 0.046 0.000 1.060 202 K HN 0.250 nan 8.250 nan 0.000 0.449 203 D N 1.204 121.685 120.400 0.134 0.000 2.423 203 D HA 0.093 4.738 4.640 0.009 0.000 0.238 203 D C -0.749 175.739 176.300 0.313 0.000 1.142 203 D CA 0.038 54.176 54.000 0.230 0.000 0.884 203 D CB 0.425 41.370 40.800 0.242 0.000 1.199 203 D HN 0.369 nan 8.370 nan 0.000 0.438 204 L N 1.411 122.827 121.223 0.322 0.000 2.309 204 L HA 0.326 4.671 4.340 0.009 0.000 0.282 204 L C -0.212 176.717 176.870 0.098 0.000 1.036 204 L CA -0.325 54.628 54.840 0.188 0.000 0.806 204 L CB 1.649 43.745 42.059 0.062 0.000 1.220 204 L HN 0.214 nan 8.230 nan 0.000 0.429 205 S N 3.588 119.171 115.700 -0.195 0.000 2.448 205 S HA 0.357 4.832 4.470 0.009 0.000 0.279 205 S C 0.470 174.903 174.600 -0.278 0.000 1.195 205 S CA -0.246 57.593 58.200 -0.601 0.000 1.051 205 S CB 0.216 63.024 63.200 -0.653 0.000 0.948 205 S HN 0.766 nan 8.310 nan 0.000 0.493 206 V N 2.582 122.418 119.914 -0.131 0.000 3.085 206 V HA 0.489 4.614 4.120 0.009 0.000 0.345 206 V C 0.336 176.471 176.094 0.068 0.000 1.397 206 V CA -0.259 62.101 62.300 0.100 0.000 1.165 206 V CB -0.234 31.637 31.823 0.080 0.000 1.153 206 V HN 0.666 nan 8.190 nan 0.000 0.495 207 T N 0.818 115.345 114.554 -0.044 0.000 2.883 207 T HA 0.715 5.071 4.350 0.009 0.000 0.296 207 T C -1.268 173.427 174.700 -0.008 0.000 1.117 207 T CA -0.578 61.505 62.100 -0.029 0.000 1.006 207 T CB 2.555 71.409 68.868 -0.022 0.000 1.191 207 T HN 0.315 nan 8.240 nan 0.000 0.508 208 R N 1.460 121.999 120.500 0.064 0.000 2.566 208 R HA 0.377 4.723 4.340 0.009 0.000 0.271 208 R C -3.133 173.256 176.300 0.149 0.000 1.071 208 R CA -2.103 54.048 56.100 0.084 0.000 0.915 208 R CB 2.051 32.385 30.300 0.057 0.000 1.228 208 R HN 0.367 nan 8.270 nan 0.000 0.449 209 P HA 0.088 nan 4.420 nan 0.000 0.263 209 P C 0.519 177.767 177.300 -0.085 0.000 1.195 209 P CA 0.117 63.194 63.100 -0.038 0.000 0.762 209 P CB 0.459 32.142 31.700 -0.027 0.000 0.799 210 R N 2.849 123.251 120.500 -0.164 0.000 2.211 210 R HA -0.180 4.165 4.340 0.009 0.000 0.240 210 R C 1.488 177.747 176.300 -0.067 0.000 1.144 210 R CA 1.922 57.957 56.100 -0.109 0.000 0.992 210 R CB -0.341 29.878 30.300 -0.135 0.000 0.869 210 R HN 0.399 nan 8.270 nan 0.000 0.462 211 S N 0.905 116.558 115.700 -0.078 0.000 2.359 211 S HA -0.205 4.270 4.470 0.009 0.000 0.222 211 S C 1.787 176.375 174.600 -0.020 0.000 1.038 211 S CA 1.843 60.015 58.200 -0.046 0.000 1.051 211 S CB -0.271 62.901 63.200 -0.046 0.000 0.944 211 S HN 0.568 nan 8.310 nan 0.000 0.433 212 R N 0.571 121.061 120.500 -0.016 0.000 2.161 212 R HA 0.135 4.480 4.340 0.009 0.000 0.213 212 R C -0.092 176.222 176.300 0.024 0.000 1.055 212 R CA 0.690 56.791 56.100 0.001 0.000 0.996 212 R CB -0.209 30.087 30.300 -0.006 0.000 0.901 212 R HN 0.266 nan 8.270 nan 0.000 0.456 213 V N 2.740 122.669 119.914 0.025 0.000 2.380 213 V HA 0.142 4.267 4.120 0.009 0.000 0.268 213 V C 0.269 176.392 176.094 0.049 0.000 1.008 213 V CA -0.602 61.732 62.300 0.058 0.000 0.823 213 V CB 1.379 33.242 31.823 0.067 0.000 1.053 213 V HN 0.043 nan 8.190 nan 0.000 0.446 214 K N 3.012 123.461 120.400 0.083 0.000 2.296 214 K HA -0.009 4.317 4.320 0.009 0.000 0.200 214 K C 0.545 177.245 176.600 0.168 0.000 1.048 214 K CA 0.508 56.846 56.287 0.085 0.000 0.966 214 K CB 0.213 32.768 32.500 0.092 0.000 0.754 214 K HN 0.649 nan 8.250 nan 0.000 0.466 215 W N 1.616 122.909 121.300 -0.011 0.000 2.357 215 W HA 0.442 5.108 4.660 0.009 0.000 0.317 215 W C -0.457 176.062 176.519 -0.001 0.000 1.101 215 W CA 0.354 57.711 57.345 0.020 0.000 1.380 215 W CB 0.164 29.659 29.460 0.058 0.000 1.266 215 W HN 0.234 nan 8.180 nan 0.000 0.419 216 G N 4.629 113.049 108.800 -0.634 0.000 2.337 216 G HA2 0.079 4.044 3.960 0.009 0.000 0.298 216 G HA3 0.079 4.044 3.960 0.009 0.000 0.298 216 G C -1.429 172.969 174.900 -0.836 0.000 1.335 216 G CA -1.186 43.393 45.100 -0.868 0.000 0.875 216 G HN 0.236 nan 8.290 nan 0.000 0.579 217 I N 1.338 121.430 120.570 -0.796 0.000 2.471 217 I HA 0.276 4.452 4.170 0.009 0.000 0.286 217 I C -2.135 173.707 176.117 -0.459 0.000 1.079 217 I CA -1.638 59.322 61.300 -0.566 0.000 1.398 217 I CB 0.549 38.273 38.000 -0.460 0.000 1.403 217 I HN 0.102 nan 8.210 nan 0.000 0.530 218 P HA 0.182 nan 4.420 nan 0.000 0.278 218 P C -0.371 176.614 177.300 -0.525 0.000 1.238 218 P CA -0.465 62.402 63.100 -0.388 0.000 0.794 218 P CB 0.849 32.375 31.700 -0.291 0.000 0.955 219 V N 6.023 125.555 119.914 -0.637 0.000 2.479 219 V HA 0.022 4.148 4.120 0.009 0.000 0.281 219 V C -1.216 174.430 176.094 -0.746 0.000 1.031 219 V CA -0.708 61.014 62.300 -0.964 0.000 1.038 219 V CB 0.465 31.595 31.823 -1.155 0.000 0.981 219 V HN 0.606 nan 8.190 nan 0.000 0.478 220 P HA -0.165 nan 4.420 nan 0.000 0.218 220 P C 0.485 177.670 177.300 -0.192 0.000 1.147 220 P CA 1.611 64.517 63.100 -0.322 0.000 0.827 220 P CB -0.020 31.592 31.700 -0.147 0.000 0.778 221 F N -3.992 115.877 119.950 -0.135 0.000 2.815 221 F HA 0.556 5.088 4.527 0.009 0.000 0.335 221 F C -0.438 175.324 175.800 -0.062 0.000 1.179 221 F CA -1.006 56.947 58.000 -0.077 0.000 1.204 221 F CB -0.109 38.862 39.000 -0.048 0.000 1.050 221 F HN -0.302 nan 8.300 nan 0.000 0.510 222 D N 1.178 121.419 120.400 -0.265 0.000 2.914 222 D HA 0.149 4.795 4.640 0.009 0.000 0.236 222 D C -2.494 173.715 176.300 -0.152 0.000 1.405 222 D CA -0.877 53.065 54.000 -0.097 0.000 0.900 222 D CB 1.326 42.121 40.800 -0.009 0.000 1.518 222 D HN -0.101 nan 8.370 nan 0.000 0.548 223 P HA -0.107 nan 4.420 nan 0.000 0.220 223 P C 0.724 177.936 177.300 -0.147 0.000 1.144 223 P CA 0.945 63.960 63.100 -0.141 0.000 0.800 223 P CB 0.272 31.914 31.700 -0.097 0.000 0.772 224 E N -1.528 118.591 120.200 -0.135 0.000 2.520 224 E HA -0.078 4.278 4.350 0.009 0.000 0.201 224 E C 0.128 176.356 176.600 -0.621 0.000 1.122 224 E CA 0.471 56.701 56.400 -0.283 0.000 0.896 224 E CB -0.311 29.247 29.700 -0.236 0.000 0.891 224 E HN 0.503 nan 8.360 nan 0.000 0.533 225 H N -0.893 118.103 119.070 -0.123 0.000 3.046 225 H HA 0.175 4.736 4.556 0.009 0.000 0.363 225 H C -0.279 174.892 175.328 -0.262 0.000 1.203 225 H CA -0.526 55.432 56.048 -0.151 0.000 1.169 225 H CB 2.029 31.719 29.762 -0.120 0.000 1.851 225 H HN 0.005 nan 8.280 nan 0.000 0.546 226 T N -0.143 114.345 114.554 -0.110 0.000 2.887 226 T HA 0.587 4.943 4.350 0.009 0.000 0.288 226 T C 0.257 174.820 174.700 -0.229 0.000 1.021 226 T CA -0.825 61.143 62.100 -0.221 0.000 1.000 226 T CB 0.867 69.633 68.868 -0.171 0.000 1.034 226 T HN 0.373 nan 8.240 nan 0.000 0.467 227 I N 3.471 123.830 120.570 -0.352 0.000 2.556 227 I HA 0.129 4.304 4.170 0.009 0.000 0.284 227 I C 0.437 176.548 176.117 -0.009 0.000 1.114 227 I CA -0.782 60.346 61.300 -0.286 0.000 1.418 227 I CB 0.262 38.017 38.000 -0.408 0.000 1.394 227 I HN 0.660 nan 8.210 nan 0.000 0.552 228 Y N 6.983 127.270 120.300 -0.021 0.000 2.904 228 Y HA -0.058 4.497 4.550 0.009 0.000 0.336 228 Y C 1.243 177.251 175.900 0.181 0.000 1.263 228 Y CA -0.214 57.956 58.100 0.117 0.000 1.547 228 Y CB 0.686 39.264 38.460 0.195 0.000 1.272 228 Y HN 0.448 nan 8.280 nan 0.000 0.596 229 V N 3.889 123.776 119.914 -0.045 0.000 2.324 229 V HA -0.343 3.782 4.120 0.009 0.000 0.250 229 V C 1.819 177.705 176.094 -0.347 0.000 1.060 229 V CA 2.087 64.278 62.300 -0.181 0.000 1.042 229 V CB -1.446 30.288 31.823 -0.149 0.000 0.650 229 V HN 0.920 nan 8.190 nan 0.000 0.450 230 W N -0.543 120.321 121.300 -0.726 0.000 2.392 230 W HA 0.006 4.671 4.660 0.009 0.000 0.279 230 W C 2.332 178.848 176.519 -0.005 0.000 1.225 230 W CA 1.321 58.423 57.345 -0.406 0.000 1.233 230 W CB -0.421 28.831 29.460 -0.348 0.000 1.122 230 W HN 0.290 nan 8.180 nan 0.000 0.561 231 F N 1.487 121.544 119.950 0.179 0.000 2.098 231 F HA -0.212 4.321 4.527 0.010 0.000 0.294 231 F C 2.347 178.306 175.800 0.265 0.000 1.107 231 F CA 2.234 60.390 58.000 0.260 0.000 1.234 231 F CB -0.862 38.227 39.000 0.149 0.000 1.002 231 F HN -0.194 nan 8.300 nan 0.000 0.472 232 D N 0.577 121.183 120.400 0.344 0.000 2.103 232 D HA -0.262 4.383 4.640 0.009 0.000 0.190 232 D C 2.185 178.580 176.300 0.159 0.000 0.997 232 D CA 2.104 56.234 54.000 0.217 0.000 0.833 232 D CB -0.758 40.119 40.800 0.128 0.000 0.961 232 D HN 0.314 nan 8.370 nan 0.000 0.447 233 A N 0.420 123.185 122.820 -0.091 0.000 1.865 233 A HA -0.140 4.186 4.320 0.009 0.000 0.217 233 A C 2.719 180.025 177.584 -0.464 0.000 1.191 233 A CA 1.787 53.607 52.037 -0.362 0.000 0.623 233 A CB -1.127 17.434 19.000 -0.732 0.000 0.826 233 A HN 0.429 nan 8.150 nan 0.000 0.444 234 L N -2.053 118.918 121.223 -0.421 0.000 2.043 234 L HA -0.218 4.127 4.340 0.009 0.000 0.212 234 L C 2.227 178.494 176.870 -1.005 0.000 1.075 234 L CA 1.397 55.746 54.840 -0.818 0.000 0.752 234 L CB -0.601 41.069 42.059 -0.650 0.000 0.891 234 L HN 0.403 nan 8.230 nan 0.000 0.432 235 F N 0.693 120.438 119.950 -0.343 0.000 2.722 235 F HA -0.123 4.410 4.527 0.010 0.000 0.298 235 F C 2.031 177.819 175.800 -0.020 0.000 1.175 235 F CA 0.894 58.890 58.000 -0.006 0.000 1.462 235 F CB -0.858 38.258 39.000 0.193 0.000 1.111 235 F HN 0.374 nan 8.300 nan 0.000 0.592 236 N N -0.544 118.072 118.700 -0.140 0.000 2.289 236 N HA -0.274 4.471 4.740 0.009 0.000 0.184 236 N C 1.336 176.780 175.510 -0.111 0.000 1.016 236 N CA 1.435 54.342 53.050 -0.238 0.000 0.872 236 N CB -0.866 37.269 38.487 -0.586 0.000 0.973 236 N HN 0.206 nan 8.380 nan 0.000 0.433 237 Y N 0.106 120.413 120.300 0.013 0.000 2.497 237 Y HA 0.118 4.675 4.550 0.011 0.000 0.292 237 Y C 1.677 177.757 175.900 0.299 0.000 1.137 237 Y CA 0.245 58.500 58.100 0.258 0.000 1.285 237 Y CB -0.173 38.545 38.460 0.430 0.000 0.991 237 Y HN 0.227 nan 8.280 nan 0.000 0.556 238 I N -1.676 118.967 120.570 0.121 0.000 3.300 238 I HA -0.108 4.068 4.170 0.009 0.000 0.279 238 I C 2.312 178.210 176.117 -0.365 0.000 1.172 238 I CA 0.891 62.065 61.300 -0.209 0.000 1.431 238 I CB -0.282 37.487 38.000 -0.384 0.000 1.240 238 I HN 0.089 nan 8.210 nan 0.000 0.453 239 S N 2.034 117.456 115.700 -0.463 0.000 2.382 239 S HA -0.134 4.341 4.470 0.009 0.000 0.228 239 S C 2.218 176.766 174.600 -0.086 0.000 1.027 239 S CA 1.023 58.959 58.200 -0.439 0.000 0.991 239 S CB -0.518 62.630 63.200 -0.087 0.000 0.823 239 S HN 0.358 nan 8.310 nan 0.000 0.469 240 A N 2.017 124.813 122.820 -0.039 0.000 1.972 240 A HA 0.154 4.480 4.320 0.009 0.000 0.219 240 A C 2.288 179.828 177.584 -0.074 0.000 1.169 240 A CA 1.329 53.363 52.037 -0.005 0.000 0.635 240 A CB -0.871 18.178 19.000 0.082 0.000 0.810 240 A HN 0.574 nan 8.150 nan 0.000 0.446 241 L N -0.474 120.634 121.223 -0.192 0.000 2.265 241 L HA -0.121 4.224 4.340 0.009 0.000 0.215 241 L C 1.149 177.906 176.870 -0.189 0.000 1.117 241 L CA 0.757 55.395 54.840 -0.335 0.000 0.782 241 L CB -0.722 41.146 42.059 -0.318 0.000 0.914 241 L HN 0.627 nan 8.230 nan 0.000 0.441 242 E N 2.245 122.321 120.200 -0.206 0.000 1.757 242 E HA -0.360 3.995 4.350 0.009 0.000 0.182 242 E C 0.381 176.870 176.600 -0.186 0.000 1.337 242 E CA 0.656 56.852 56.400 -0.340 0.000 0.563 242 E CB -0.775 28.428 29.700 -0.828 0.000 1.024 242 E HN 0.648 nan 8.360 nan 0.000 0.278 243 D N 1.734 122.114 120.400 -0.032 0.000 2.839 243 D HA -0.212 4.433 4.640 0.009 0.000 0.194 243 D C 0.008 176.313 176.300 0.008 0.000 0.988 243 D CA 1.726 55.733 54.000 0.012 0.000 1.009 243 D CB -1.198 39.605 40.800 0.007 0.000 1.067 243 D HN 0.620 nan 8.370 nan 0.000 0.444 244 K N 0.404 120.801 120.400 -0.005 0.000 2.413 244 K HA 0.263 4.589 4.320 0.009 0.000 0.204 244 K C 1.971 178.567 176.600 -0.007 0.000 1.041 244 K CA 0.507 56.806 56.287 0.021 0.000 1.082 244 K CB 1.024 33.610 32.500 0.144 0.000 0.871 244 K HN 0.042 nan 8.250 nan 0.000 0.535 245 V N 1.521 121.432 119.914 -0.005 0.000 2.317 245 V HA -0.300 3.825 4.120 0.009 0.000 0.251 245 V C 1.926 178.068 176.094 0.080 0.000 1.065 245 V CA 1.786 64.111 62.300 0.042 0.000 1.049 245 V CB -0.341 31.493 31.823 0.017 0.000 0.651 245 V HN 0.311 nan 8.190 nan 0.000 0.450 246 E N -0.129 120.087 120.200 0.026 0.000 2.153 246 E HA -0.150 4.205 4.350 0.009 0.000 0.194 246 E C 2.086 178.660 176.600 -0.043 0.000 0.988 246 E CA 1.642 58.053 56.400 0.018 0.000 0.811 246 E CB -0.341 29.361 29.700 0.003 0.000 0.746 246 E HN 0.773 nan 8.360 nan 0.000 0.466 247 I N -1.531 118.946 120.570 -0.155 0.000 2.585 247 I HA -0.165 4.010 4.170 0.009 0.000 0.254 247 I C 1.401 177.280 176.117 -0.397 0.000 1.129 247 I CA 0.979 62.082 61.300 -0.329 0.000 1.455 247 I CB 0.106 37.784 38.000 -0.536 0.000 1.111 247 I HN -0.094 nan 8.210 nan 0.000 0.433 248 Y N -0.212 120.042 120.300 -0.077 0.000 2.524 248 Y HA 0.018 4.572 4.550 0.008 0.000 0.270 248 Y C 2.044 177.932 175.900 -0.020 0.000 1.094 248 Y CA 0.027 58.041 58.100 -0.144 0.000 1.276 248 Y CB -0.845 37.309 38.460 -0.511 0.000 1.130 248 Y HN 0.272 nan 8.280 nan 0.000 0.536 249 W N 3.886 125.209 121.300 0.037 0.000 2.154 249 W HA -0.250 4.418 4.660 0.013 0.000 0.325 249 W C -1.384 175.252 176.519 0.194 0.000 1.256 249 W CA 0.843 58.261 57.345 0.122 0.000 1.092 249 W CB -1.486 28.003 29.460 0.049 0.000 1.090 249 W HN -0.052 nan 8.180 nan 0.000 0.494 250 P HA -0.090 nan 4.420 nan 0.000 0.185 250 P C -0.678 176.124 177.300 -0.831 0.000 0.860 250 P CA 0.889 63.325 63.100 -1.106 0.000 1.176 250 P CB -0.761 30.669 31.700 -0.450 0.000 1.233 251 A N 3.516 125.609 122.820 -1.212 0.000 2.498 251 A HA 0.001 4.326 4.320 0.009 0.000 0.239 251 A C 1.346 178.499 177.584 -0.718 0.000 1.068 251 A CA 0.211 51.713 52.037 -0.892 0.000 0.766 251 A CB 0.160 18.432 19.000 -1.213 0.000 1.003 251 A HN 0.444 nan 8.150 nan 0.000 0.497 252 D N 0.465 120.454 120.400 -0.685 0.000 2.301 252 D HA 0.134 4.779 4.640 0.009 0.000 0.206 252 D C -0.059 175.939 176.300 -0.504 0.000 0.979 252 D CA 0.799 54.482 54.000 -0.528 0.000 0.874 252 D CB 0.367 40.833 40.800 -0.557 0.000 0.968 252 D HN 0.364 nan 8.370 nan 0.000 0.510 253 L N 1.205 122.016 121.223 -0.688 0.000 2.562 253 L HA 0.177 4.523 4.340 0.009 0.000 0.266 253 L C -1.615 174.912 176.870 -0.570 0.000 0.949 253 L CA -0.423 54.126 54.840 -0.485 0.000 0.879 253 L CB 2.599 44.479 42.059 -0.298 0.000 1.278 253 L HN -0.067 nan 8.230 nan 0.000 0.404 254 H N 5.907 124.766 119.070 -0.351 0.000 2.673 254 H HA 0.389 4.950 4.556 0.009 0.000 0.293 254 H C -0.568 174.595 175.328 -0.275 0.000 1.065 254 H CA -0.314 55.478 56.048 -0.426 0.000 1.236 254 H CB 1.563 31.050 29.762 -0.457 0.000 1.389 254 H HN 0.419 nan 8.280 nan 0.000 0.481 255 L N 4.523 125.700 121.223 -0.077 0.000 2.281 255 L HA 0.343 4.688 4.340 0.009 0.000 0.285 255 L C 0.415 177.279 176.870 -0.011 0.000 1.074 255 L CA -0.560 54.310 54.840 0.051 0.000 0.817 255 L CB 0.743 42.867 42.059 0.108 0.000 1.168 255 L HN 0.316 nan 8.230 nan 0.000 0.434 256 V N 0.365 120.253 119.914 -0.043 0.000 3.181 256 V HA 0.894 5.020 4.120 0.009 0.000 0.308 256 V C -0.048 175.832 176.094 -0.357 0.000 1.214 256 V CA -0.699 61.511 62.300 -0.151 0.000 1.053 256 V CB 1.512 33.146 31.823 -0.315 0.000 1.069 256 V HN 0.643 nan 8.190 nan 0.000 0.441 257 G N 0.345 108.976 108.800 -0.281 0.000 2.425 257 G HA2 0.452 4.418 3.960 0.009 0.000 0.302 257 G HA3 0.452 4.418 3.960 0.009 0.000 0.302 257 G C 0.477 175.339 174.900 -0.062 0.000 1.159 257 G CA -0.212 44.676 45.100 -0.353 0.000 0.865 257 G HN 1.316 nan 8.290 nan 0.000 0.515 258 K N 0.147 120.533 120.400 -0.023 0.000 2.173 258 K HA -0.243 4.082 4.320 0.009 0.000 0.207 258 K C 1.567 178.127 176.600 -0.067 0.000 1.046 258 K CA 2.172 58.424 56.287 -0.059 0.000 0.929 258 K CB -0.102 32.372 32.500 -0.044 0.000 0.720 258 K HN 0.509 nan 8.250 nan 0.000 0.453 259 D N 2.250 122.631 120.400 -0.031 0.000 2.178 259 D HA -0.196 4.449 4.640 0.009 0.000 0.201 259 D C 1.635 177.991 176.300 0.093 0.000 0.980 259 D CA 1.424 55.397 54.000 -0.044 0.000 0.842 259 D CB -0.219 40.548 40.800 -0.056 0.000 0.948 259 D HN 0.724 nan 8.370 nan 0.000 0.472 260 I N -2.440 118.224 120.570 0.156 0.000 3.856 260 I HA 0.262 4.437 4.170 0.009 0.000 0.330 260 I C 1.591 177.847 176.117 0.232 0.000 1.546 260 I CA -0.640 60.812 61.300 0.252 0.000 1.132 260 I CB 0.337 38.533 38.000 0.326 0.000 1.157 260 I HN -0.183 nan 8.210 nan 0.000 0.440 261 L N 1.977 123.228 121.223 0.047 0.000 1.990 261 L HA -0.167 4.179 4.340 0.009 0.000 0.213 261 L C 2.696 179.508 176.870 -0.096 0.000 1.072 261 L CA 2.040 56.856 54.840 -0.039 0.000 0.755 261 L CB -0.583 41.390 42.059 -0.142 0.000 0.889 261 L HN 0.406 nan 8.230 nan 0.000 0.432 262 R N -1.462 118.876 120.500 -0.271 0.000 2.139 262 R HA -0.228 4.118 4.340 0.009 0.000 0.243 262 R C 2.240 178.105 176.300 -0.726 0.000 1.145 262 R CA 2.046 57.828 56.100 -0.531 0.000 0.976 262 R CB -0.451 29.376 30.300 -0.788 0.000 0.866 262 R HN 0.432 nan 8.270 nan 0.000 0.449 263 F N -0.853 118.713 119.950 -0.640 0.000 2.234 263 F HA -0.101 4.431 4.527 0.008 0.000 0.299 263 F C 1.861 177.389 175.800 -0.455 0.000 1.087 263 F CA 1.454 59.002 58.000 -0.753 0.000 1.340 263 F CB -0.124 38.236 39.000 -1.068 0.000 1.031 263 F HN 0.183 nan 8.300 nan 0.000 0.500 264 H N -2.024 117.049 119.070 0.005 0.000 2.562 264 H HA 0.058 4.619 4.556 0.009 0.000 0.267 264 H C 1.932 177.389 175.328 0.215 0.000 0.959 264 H CA 1.488 57.601 56.048 0.109 0.000 1.204 264 H CB -0.055 29.698 29.762 -0.014 0.000 1.430 264 H HN 0.155 nan 8.280 nan 0.000 0.545 265 T N -3.093 111.583 114.554 0.202 0.000 3.023 265 T HA 0.195 4.550 4.350 0.009 0.000 0.253 265 T C 1.373 176.297 174.700 0.375 0.000 1.038 265 T CA 0.207 62.521 62.100 0.357 0.000 0.962 265 T CB 0.037 69.014 68.868 0.183 0.000 1.018 265 T HN 0.051 nan 8.240 nan 0.000 0.521 266 V N -0.588 119.397 119.914 0.119 0.000 3.097 266 V HA 0.210 4.335 4.120 0.009 0.000 0.223 266 V C 1.961 178.114 176.094 0.098 0.000 1.199 266 V CA 0.212 62.591 62.300 0.132 0.000 1.260 266 V CB -0.735 31.119 31.823 0.052 0.000 1.155 266 V HN 0.363 nan 8.190 nan 0.000 0.509 267 Y N -0.577 119.627 120.300 -0.159 0.000 2.114 267 Y HA -0.318 4.237 4.550 0.010 0.000 0.284 267 Y C 2.559 177.958 175.900 -0.835 0.000 1.143 267 Y CA 1.829 59.583 58.100 -0.577 0.000 1.135 267 Y CB -0.292 37.884 38.460 -0.473 0.000 0.980 267 Y HN 0.359 nan 8.280 nan 0.000 0.499 268 W N 2.608 123.691 121.300 -0.362 0.000 2.302 268 W HA -0.203 4.462 4.660 0.008 0.000 0.320 268 W C -1.118 175.358 176.519 -0.071 0.000 1.241 268 W CA 1.381 58.620 57.345 -0.176 0.000 1.264 268 W CB -1.265 28.202 29.460 0.012 0.000 1.154 268 W HN 0.077 nan 8.180 nan 0.000 0.483 269 P HA -0.156 nan 4.420 nan 0.000 0.217 269 P C 1.542 178.735 177.300 -0.178 0.000 1.150 269 P CA 2.956 65.989 63.100 -0.112 0.000 0.832 269 P CB -0.526 31.175 31.700 0.001 0.000 0.787 270 A N -0.643 122.054 122.820 -0.204 0.000 1.851 270 A HA -0.224 4.101 4.320 0.009 0.000 0.216 270 A C 2.141 179.586 177.584 -0.232 0.000 1.195 270 A CA 1.695 53.553 52.037 -0.298 0.000 0.622 270 A CB -1.894 16.996 19.000 -0.184 0.000 0.831 270 A HN 0.122 nan 8.150 nan 0.000 0.444 271 F N 0.034 119.810 119.950 -0.289 0.000 2.063 271 F HA -0.270 4.264 4.527 0.010 0.000 0.298 271 F C 2.287 177.982 175.800 -0.174 0.000 1.109 271 F CA 1.131 58.961 58.000 -0.282 0.000 1.212 271 F CB -0.483 38.400 39.000 -0.196 0.000 0.973 271 F HN 0.148 nan 8.300 nan 0.000 0.480 272 L N -0.540 120.617 121.223 -0.109 0.000 2.046 272 L HA -0.258 4.087 4.340 0.009 0.000 0.208 272 L C 2.494 179.338 176.870 -0.043 0.000 1.077 272 L CA 1.246 55.998 54.840 -0.146 0.000 0.747 272 L CB -0.678 41.212 42.059 -0.280 0.000 0.896 272 L HN 0.230 nan 8.230 nan 0.000 0.432 273 M N -0.634 118.943 119.600 -0.039 0.000 2.108 273 M HA -0.223 4.263 4.480 0.009 0.000 0.261 273 M C 2.666 179.046 176.300 0.134 0.000 1.066 273 M CA 2.025 57.357 55.300 0.055 0.000 1.107 273 M CB -0.465 32.188 32.600 0.089 0.000 1.356 273 M HN 0.300 nan 8.290 nan 0.000 0.406 274 S N 0.782 116.552 115.700 0.118 0.000 2.368 274 S HA -0.106 4.369 4.470 0.009 0.000 0.225 274 S C 1.685 176.353 174.600 0.113 0.000 1.030 274 S CA 1.176 59.528 58.200 0.253 0.000 0.999 274 S CB -0.244 63.202 63.200 0.409 0.000 0.844 274 S HN 0.456 nan 8.310 nan 0.000 0.459 275 L N 1.055 122.256 121.223 -0.036 0.000 2.610 275 L HA 0.249 4.594 4.340 0.009 0.000 0.232 275 L C 1.505 178.228 176.870 -0.244 0.000 1.149 275 L CA 0.423 55.092 54.840 -0.286 0.000 0.872 275 L CB -0.575 41.031 42.059 -0.756 0.000 0.992 275 L HN 0.574 nan 8.230 nan 0.000 0.447 276 G N -0.437 108.344 108.800 -0.031 0.000 2.295 276 G HA2 -0.312 3.653 3.960 0.009 0.000 0.287 276 G HA3 -0.312 3.653 3.960 0.009 0.000 0.287 276 G C -0.099 174.984 174.900 0.305 0.000 1.055 276 G CA -0.198 44.969 45.100 0.112 0.000 0.922 276 G HN 0.374 nan 8.290 nan 0.000 0.503 277 Y N -0.915 119.457 120.300 0.119 0.000 2.457 277 Y HA 0.481 5.036 4.550 0.008 0.000 0.333 277 Y C 0.882 176.913 175.900 0.219 0.000 1.119 277 Y CA -1.310 56.887 58.100 0.163 0.000 1.143 277 Y CB 1.255 39.784 38.460 0.115 0.000 1.230 277 Y HN 0.234 nan 8.280 nan 0.000 0.469 278 E N 1.864 122.358 120.200 0.490 0.000 2.413 278 E HA 0.109 4.465 4.350 0.009 0.000 0.263 278 E C -1.245 175.594 176.600 0.398 0.000 1.015 278 E CA 0.132 56.742 56.400 0.351 0.000 0.916 278 E CB 0.461 30.320 29.700 0.265 0.000 0.947 278 E HN 0.371 nan 8.360 nan 0.000 0.440 279 L N 5.834 127.156 121.223 0.165 0.000 2.379 279 L HA 0.433 4.778 4.340 0.009 0.000 0.269 279 L C -1.925 174.979 176.870 0.057 0.000 1.084 279 L CA -2.342 52.575 54.840 0.129 0.000 0.802 279 L CB 1.001 43.076 42.059 0.028 0.000 1.175 279 L HN 0.520 nan 8.230 nan 0.000 0.448 280 P HA 0.046 nan 4.420 nan 0.000 0.268 280 P C -0.173 177.193 177.300 0.111 0.000 1.205 280 P CA -0.214 62.891 63.100 0.007 0.000 0.771 280 P CB 0.509 32.348 31.700 0.232 0.000 0.858 281 K N 1.800 122.148 120.400 -0.087 0.000 2.366 281 K HA 0.011 4.336 4.320 0.009 0.000 0.198 281 K C 0.590 177.207 176.600 0.027 0.000 1.044 281 K CA 0.915 57.203 56.287 0.003 0.000 0.973 281 K CB 0.228 32.682 32.500 -0.078 0.000 0.767 281 K HN 0.450 nan 8.250 nan 0.000 0.475 282 K N 0.063 120.389 120.400 -0.123 0.000 2.636 282 K HA 0.138 4.463 4.320 0.009 0.000 0.268 282 K C -1.998 174.425 176.600 -0.294 0.000 0.958 282 K CA -0.312 55.855 56.287 -0.200 0.000 0.875 282 K CB 1.767 34.216 32.500 -0.085 0.000 1.382 282 K HN -0.241 nan 8.250 nan 0.000 0.405 283 V N 4.752 124.437 119.914 -0.382 0.000 2.376 283 V HA 0.416 4.542 4.120 0.009 0.000 0.287 283 V C -0.929 175.044 176.094 -0.202 0.000 1.015 283 V CA -0.645 61.492 62.300 -0.272 0.000 0.834 283 V CB 1.031 32.634 31.823 -0.366 0.000 1.001 283 V HN 0.652 nan 8.190 nan 0.000 0.428 284 F N 4.395 124.245 119.950 -0.167 0.000 2.371 284 F HA 0.702 5.233 4.527 0.007 0.000 0.363 284 F C 0.658 176.377 175.800 -0.136 0.000 1.122 284 F CA -0.448 57.485 58.000 -0.111 0.000 1.129 284 F CB 0.947 39.959 39.000 0.018 0.000 1.173 284 F HN 0.547 nan 8.300 nan 0.000 0.489 285 A N 6.829 129.517 122.820 -0.220 0.000 2.269 285 A HA 0.321 4.646 4.320 0.009 0.000 0.302 285 A C -0.365 177.153 177.584 -0.110 0.000 1.266 285 A CA -0.502 51.425 52.037 -0.184 0.000 0.894 285 A CB -0.161 18.688 19.000 -0.252 0.000 1.147 285 A HN 0.908 nan 8.150 nan 0.000 0.537 286 H N 1.381 120.418 119.070 -0.054 0.000 2.523 286 H HA 0.725 5.286 4.556 0.008 0.000 0.345 286 H C 0.502 175.829 175.328 -0.002 0.000 1.261 286 H CA -0.290 55.611 56.048 -0.245 0.000 1.343 286 H CB 1.093 30.384 29.762 -0.785 0.000 1.650 286 H HN 0.561 nan 8.280 nan 0.000 0.591 287 G N -0.989 107.977 108.800 0.277 0.000 2.525 287 G HA2 0.173 4.138 3.960 0.009 0.000 0.287 287 G HA3 0.173 4.138 3.960 0.009 0.000 0.287 287 G C -1.166 174.021 174.900 0.478 0.000 1.350 287 G CA -1.026 44.240 45.100 0.276 0.000 1.039 287 G HN 0.675 nan 8.290 nan 0.000 0.513 288 W N -0.662 120.631 121.300 -0.012 0.000 2.512 288 W HA 0.497 5.162 4.660 0.008 0.000 0.335 288 W C -1.353 175.072 176.519 -0.157 0.000 1.088 288 W CA -1.081 56.276 57.345 0.020 0.000 1.236 288 W CB 1.838 31.321 29.460 0.039 0.000 1.307 288 W HN 0.398 nan 8.180 nan 0.000 0.567 289 W N 2.604 123.802 121.300 -0.170 0.000 2.520 289 W HA 0.349 5.014 4.660 0.009 0.000 0.323 289 W C 0.285 176.771 176.519 -0.055 0.000 1.062 289 W CA -0.140 57.120 57.345 -0.143 0.000 1.215 289 W CB 1.746 31.039 29.460 -0.278 0.000 1.340 289 W HN 0.085 nan 8.180 nan 0.000 0.516 290 T N -1.162 113.556 114.554 0.274 0.000 2.932 290 T HA 0.651 5.006 4.350 0.009 0.000 0.289 290 T C 0.244 175.096 174.700 0.253 0.000 1.039 290 T CA -0.818 61.409 62.100 0.213 0.000 1.024 290 T CB 1.404 70.372 68.868 0.166 0.000 1.090 290 T HN 0.160 nan 8.240 nan 0.000 0.496 291 V N 0.478 120.501 119.914 0.182 0.000 2.620 291 V HA 0.179 4.305 4.120 0.009 0.000 0.194 291 V C 1.235 177.447 176.094 0.197 0.000 1.155 291 V CA 0.262 62.687 62.300 0.207 0.000 1.265 291 V CB -0.421 31.478 31.823 0.127 0.000 0.841 291 V HN 0.878 nan 8.190 nan 0.000 0.488 292 E N 1.067 121.349 120.200 0.137 0.000 2.232 292 E HA 0.313 4.668 4.350 0.009 0.000 0.296 292 E C 0.975 177.627 176.600 0.087 0.000 1.372 292 E CA 0.699 57.163 56.400 0.107 0.000 1.527 292 E CB -0.085 29.665 29.700 0.084 0.000 1.424 292 E HN 0.877 nan 8.360 nan 0.000 0.485 293 G N 1.892 110.751 108.800 0.098 0.000 2.162 293 G HA2 -0.315 3.650 3.960 0.009 0.000 0.260 293 G HA3 -0.315 3.650 3.960 0.009 0.000 0.260 293 G C 0.282 175.226 174.900 0.072 0.000 0.976 293 G CA 0.540 45.685 45.100 0.076 0.000 0.655 293 G HN 0.354 nan 8.290 nan 0.000 0.533 294 K N -0.511 119.939 120.400 0.083 0.000 2.346 294 K HA 0.662 4.988 4.320 0.009 0.000 0.238 294 K C -0.056 176.599 176.600 0.092 0.000 1.039 294 K CA -1.266 55.066 56.287 0.075 0.000 0.861 294 K CB 1.204 33.741 32.500 0.063 0.000 1.278 294 K HN -0.077 nan 8.250 nan 0.000 0.460 295 K N 1.096 121.549 120.400 0.089 0.000 2.180 295 K HA 0.133 4.458 4.320 0.009 0.000 0.251 295 K C -0.018 176.634 176.600 0.086 0.000 1.014 295 K CA -0.029 56.325 56.287 0.112 0.000 0.913 295 K CB 0.439 33.006 32.500 0.111 0.000 1.008 295 K HN 0.643 nan 8.250 nan 0.000 0.490 296 M N 1.692 121.341 119.600 0.080 0.000 2.754 296 M HA 0.116 4.601 4.480 0.009 0.000 0.327 296 M C -0.777 175.516 176.300 -0.012 0.000 1.288 296 M CA 0.048 55.347 55.300 -0.000 0.000 1.324 296 M CB 0.289 32.837 32.600 -0.087 0.000 1.169 296 M HN 0.344 nan 8.290 nan 0.000 0.494 297 S N 1.728 117.440 115.700 0.020 0.000 2.482 297 S HA 0.352 4.827 4.470 0.009 0.000 0.303 297 S C 0.885 175.501 174.600 0.028 0.000 1.091 297 S CA -0.718 57.503 58.200 0.035 0.000 1.057 297 S CB 1.703 64.939 63.200 0.059 0.000 1.031 297 S HN 0.750 nan 8.310 nan 0.000 0.485 298 K N 1.685 122.109 120.400 0.040 0.000 2.074 298 K HA -0.127 4.198 4.320 0.009 0.000 0.209 298 K C 2.018 178.639 176.600 0.034 0.000 1.048 298 K CA 2.132 58.443 56.287 0.041 0.000 0.926 298 K CB -0.684 31.853 32.500 0.061 0.000 0.713 298 K HN 0.727 nan 8.250 nan 0.000 0.444 299 T N 0.895 115.473 114.554 0.039 0.000 2.777 299 T HA -0.085 4.271 4.350 0.009 0.000 0.266 299 T C 1.672 176.390 174.700 0.030 0.000 1.040 299 T CA 0.718 62.839 62.100 0.034 0.000 1.141 299 T CB 0.056 68.947 68.868 0.038 0.000 0.868 299 T HN 0.050 nan 8.240 nan 0.000 0.444 300 L N 1.173 122.415 121.223 0.032 0.000 2.633 300 L HA 0.208 4.553 4.340 0.009 0.000 0.235 300 L C 2.139 179.024 176.870 0.025 0.000 1.163 300 L CA 1.434 56.293 54.840 0.030 0.000 0.859 300 L CB -1.924 40.156 42.059 0.035 0.000 0.973 300 L HN 0.632 nan 8.230 nan 0.000 0.451 301 G N 1.593 110.406 108.800 0.022 0.000 2.249 301 G HA2 -0.365 3.600 3.960 0.009 0.000 0.273 301 G HA3 -0.365 3.600 3.960 0.009 0.000 0.273 301 G C 0.543 175.453 174.900 0.016 0.000 1.036 301 G CA 0.811 45.922 45.100 0.017 0.000 0.824 301 G HN 0.654 nan 8.290 nan 0.000 0.504 302 N N -1.648 117.061 118.700 0.015 0.000 2.200 302 N HA 0.313 5.059 4.740 0.009 0.000 0.224 302 N C 0.233 175.738 175.510 -0.008 0.000 1.179 302 N CA 0.001 53.059 53.050 0.014 0.000 0.877 302 N CB 0.850 39.353 38.487 0.028 0.000 1.072 302 N HN 0.215 nan 8.380 nan 0.000 0.519 303 V N 1.625 121.527 119.914 -0.021 0.000 2.458 303 V HA 0.017 4.143 4.120 0.009 0.000 0.287 303 V C 0.444 176.503 176.094 -0.059 0.000 1.009 303 V CA -0.326 61.939 62.300 -0.058 0.000 1.091 303 V CB 0.544 32.348 31.823 -0.032 0.000 0.960 303 V HN 0.138 nan 8.190 nan 0.000 0.476 304 V N 5.840 125.687 119.914 -0.112 0.000 2.485 304 V HA 0.041 4.166 4.120 0.009 0.000 0.287 304 V C 0.595 176.623 176.094 -0.111 0.000 1.022 304 V CA 0.049 62.263 62.300 -0.143 0.000 1.067 304 V CB 0.970 32.598 31.823 -0.324 0.000 0.967 304 V HN 0.886 nan 8.190 nan 0.000 0.479 305 D N 7.081 127.445 120.400 -0.060 0.000 2.264 305 D HA 0.228 4.873 4.640 0.009 0.000 0.250 305 D C -1.791 174.485 176.300 -0.039 0.000 1.113 305 D CA -1.874 52.111 54.000 -0.025 0.000 0.871 305 D CB 2.390 43.197 40.800 0.013 0.000 1.167 305 D HN 0.206 nan 8.370 nan 0.000 0.447 306 P HA -0.072 nan 4.420 nan 0.000 0.219 306 P C 0.765 178.037 177.300 -0.047 0.000 1.150 306 P CA 1.006 64.049 63.100 -0.095 0.000 0.814 306 P CB 0.118 31.710 31.700 -0.180 0.000 0.787 307 Y N 0.715 120.953 120.300 -0.103 0.000 2.184 307 Y HA -0.158 4.397 4.550 0.010 0.000 0.290 307 Y C 2.500 178.376 175.900 -0.040 0.000 1.129 307 Y CA 1.298 59.244 58.100 -0.257 0.000 1.144 307 Y CB -0.866 37.300 38.460 -0.490 0.000 0.995 307 Y HN 0.097 nan 8.280 nan 0.000 0.513 308 E N -0.680 119.594 120.200 0.122 0.000 2.216 308 E HA -0.121 4.234 4.350 0.009 0.000 0.192 308 E C 2.164 178.835 176.600 0.118 0.000 0.988 308 E CA 1.170 57.626 56.400 0.092 0.000 0.834 308 E CB -0.621 29.107 29.700 0.046 0.000 0.772 308 E HN 0.301 nan 8.360 nan 0.000 0.479 309 V N 1.169 121.163 119.914 0.132 0.000 2.515 309 V HA -0.171 3.955 4.120 0.009 0.000 0.250 309 V C 2.158 178.429 176.094 0.295 0.000 1.058 309 V CA 1.157 63.591 62.300 0.224 0.000 1.064 309 V CB 0.178 32.057 31.823 0.094 0.000 0.675 309 V HN 0.236 nan 8.190 nan 0.000 0.461 310 V N -0.078 119.986 119.914 0.249 0.000 2.548 310 V HA -0.209 3.917 4.120 0.009 0.000 0.249 310 V C 2.457 178.679 176.094 0.214 0.000 1.055 310 V CA 1.933 64.387 62.300 0.258 0.000 1.065 310 V CB -0.562 31.455 31.823 0.324 0.000 0.681 310 V HN 0.595 nan 8.190 nan 0.000 0.462 311 Q N -0.283 119.639 119.800 0.203 0.000 2.172 311 Q HA -0.192 4.153 4.340 0.009 0.000 0.200 311 Q C 2.151 178.149 176.000 -0.002 0.000 0.964 311 Q CA 1.361 57.234 55.803 0.118 0.000 0.855 311 Q CB -0.053 28.746 28.738 0.102 0.000 0.918 311 Q HN 0.714 nan 8.270 nan 0.000 0.444 312 E N -0.525 119.630 120.200 -0.075 0.000 2.112 312 E HA -0.126 4.229 4.350 0.009 0.000 0.190 312 E C 0.939 177.167 176.600 -0.620 0.000 0.979 312 E CA 1.005 57.163 56.400 -0.404 0.000 0.814 312 E CB 0.206 29.544 29.700 -0.603 0.000 0.762 312 E HN 0.416 nan 8.360 nan 0.000 0.460 313 Y N -1.026 119.313 120.300 0.065 0.000 2.467 313 Y HA 0.356 4.911 4.550 0.010 0.000 0.259 313 Y C 0.764 176.705 175.900 0.068 0.000 1.084 313 Y CA 0.157 58.291 58.100 0.057 0.000 1.275 313 Y CB 1.579 40.071 38.460 0.054 0.000 1.208 313 Y HN -0.001 nan 8.280 nan 0.000 0.511 314 G N 0.485 109.398 108.800 0.189 0.000 2.674 314 G HA2 -0.165 3.801 3.960 0.009 0.000 0.686 314 G HA3 -0.165 3.801 3.960 0.009 0.000 0.686 314 G C 0.108 175.082 174.900 0.122 0.000 1.195 314 G CA -0.328 44.846 45.100 0.123 0.000 0.776 314 G HN 0.172 nan 8.290 nan 0.000 0.654 315 L N 0.556 121.801 121.223 0.037 0.000 1.944 315 L HA -0.123 4.223 4.340 0.009 0.000 0.218 315 L C 2.604 179.517 176.870 0.071 0.000 1.075 315 L CA 2.619 57.462 54.840 0.005 0.000 0.767 315 L CB -0.340 41.665 42.059 -0.091 0.000 0.890 315 L HN 0.798 nan 8.230 nan 0.000 0.434 316 D N -0.680 119.773 120.400 0.088 0.000 2.178 316 D HA -0.197 4.449 4.640 0.009 0.000 0.201 316 D C 1.966 178.413 176.300 0.244 0.000 0.980 316 D CA 1.108 55.202 54.000 0.156 0.000 0.842 316 D CB -0.001 40.905 40.800 0.176 0.000 0.948 316 D HN 0.415 nan 8.370 nan 0.000 0.472 317 E N 0.491 120.842 120.200 0.251 0.000 2.051 317 E HA -0.146 4.209 4.350 0.009 0.000 0.192 317 E C 2.308 179.063 176.600 0.259 0.000 0.991 317 E CA 0.850 57.398 56.400 0.247 0.000 0.799 317 E CB -0.167 29.677 29.700 0.239 0.000 0.748 317 E HN 0.235 nan 8.360 nan 0.000 0.449 318 V N -0.195 119.854 119.914 0.226 0.000 2.591 318 V HA -0.122 4.003 4.120 0.009 0.000 0.249 318 V C 1.925 178.148 176.094 0.215 0.000 1.053 318 V CA 1.255 63.698 62.300 0.238 0.000 1.068 318 V CB -0.190 31.757 31.823 0.206 0.000 0.689 318 V HN 0.103 nan 8.190 nan 0.000 0.462 319 R N -1.011 119.583 120.500 0.157 0.000 2.080 319 R HA -0.185 4.161 4.340 0.009 0.000 0.236 319 R C 2.284 178.642 176.300 0.096 0.000 1.137 319 R CA 2.396 58.549 56.100 0.088 0.000 0.943 319 R CB -0.857 29.475 30.300 0.053 0.000 0.846 319 R HN 0.713 nan 8.270 nan 0.000 0.431 320 Y N 0.644 120.972 120.300 0.046 0.000 2.081 320 Y HA -0.330 4.226 4.550 0.010 0.000 0.280 320 Y C 2.119 178.059 175.900 0.066 0.000 1.163 320 Y CA 1.875 59.994 58.100 0.031 0.000 1.135 320 Y CB -0.600 37.877 38.460 0.029 0.000 0.970 320 Y HN 0.026 nan 8.280 nan 0.000 0.498 321 F N 0.434 120.426 119.950 0.071 0.000 2.091 321 F HA -0.282 4.251 4.527 0.011 0.000 0.299 321 F C 1.984 177.781 175.800 -0.006 0.000 1.103 321 F CA 1.966 59.956 58.000 -0.016 0.000 1.228 321 F CB -0.753 38.223 39.000 -0.039 0.000 0.984 321 F HN 0.074 nan 8.300 nan 0.000 0.477 322 L N -0.251 120.940 121.223 -0.053 0.000 2.187 322 L HA -0.217 4.129 4.340 0.009 0.000 0.213 322 L C 2.019 178.978 176.870 0.148 0.000 1.100 322 L CA 0.991 55.791 54.840 -0.067 0.000 0.765 322 L CB -0.586 41.468 42.059 -0.008 0.000 0.904 322 L HN 0.258 nan 8.230 nan 0.000 0.437 323 L N -1.162 120.026 121.223 -0.059 0.000 2.616 323 L HA 0.088 4.434 4.340 0.009 0.000 0.229 323 L C 2.350 179.154 176.870 -0.110 0.000 1.110 323 L CA -0.049 54.720 54.840 -0.118 0.000 0.884 323 L CB -0.063 41.730 42.059 -0.443 0.000 1.115 323 L HN 0.186 nan 8.230 nan 0.000 0.481 324 R N 0.340 120.693 120.500 -0.245 0.000 2.369 324 R HA -0.006 4.339 4.340 0.009 0.000 0.210 324 R C 1.699 177.964 176.300 -0.057 0.000 0.881 324 R CA 0.538 56.485 56.100 -0.256 0.000 1.031 324 R CB 0.553 30.440 30.300 -0.689 0.000 1.184 324 R HN 0.106 nan 8.270 nan 0.000 0.581 325 E N 0.431 120.510 120.200 -0.202 0.000 2.110 325 E HA -0.018 4.337 4.350 0.009 0.000 0.193 325 E C -0.234 176.366 176.600 0.001 0.000 0.988 325 E CA 0.972 57.264 56.400 -0.181 0.000 0.804 325 E CB 0.296 29.614 29.700 -0.638 0.000 0.745 325 E HN 0.058 nan 8.360 nan 0.000 0.458 326 V N 0.846 120.741 119.914 -0.032 0.000 2.841 326 V HA 0.348 4.474 4.120 0.009 0.000 0.310 326 V C -2.539 173.398 176.094 -0.261 0.000 1.090 326 V CA -2.158 59.997 62.300 -0.243 0.000 0.930 326 V CB 1.922 33.528 31.823 -0.360 0.000 1.014 326 V HN -0.021 nan 8.190 nan 0.000 0.425 327 P HA 0.065 nan 4.420 nan 0.000 0.263 327 P C -0.468 176.867 177.300 0.059 0.000 1.195 327 P CA -0.018 62.851 63.100 -0.384 0.000 0.762 327 P CB 0.064 31.488 31.700 -0.461 0.000 0.799 328 F N 3.982 123.976 119.950 0.073 0.000 2.519 328 F HA 0.243 4.774 4.527 0.006 0.000 0.381 328 F C 1.531 177.509 175.800 0.296 0.000 1.076 328 F CA 2.104 60.199 58.000 0.159 0.000 1.095 328 F CB -0.710 38.292 39.000 0.004 0.000 1.046 328 F HN 0.608 nan 8.300 nan 0.000 0.559 329 G N 3.810 112.641 108.800 0.050 0.000 3.134 329 G HA2 -0.138 3.827 3.960 0.009 0.000 0.195 329 G HA3 -0.138 3.827 3.960 0.009 0.000 0.195 329 G C 0.156 175.136 174.900 0.133 0.000 1.054 329 G CA -0.457 44.718 45.100 0.125 0.000 0.828 329 G HN 0.524 nan 8.290 nan 0.000 0.462 330 Q N 0.782 120.628 119.800 0.078 0.000 2.237 330 Q HA 0.504 4.849 4.340 0.009 0.000 0.219 330 Q C -0.801 175.124 176.000 -0.124 0.000 0.999 330 Q CA -0.553 55.242 55.803 -0.012 0.000 0.959 330 Q CB 0.809 29.483 28.738 -0.106 0.000 1.173 330 Q HN 0.301 nan 8.270 nan 0.000 0.527 331 D N -0.382 119.923 120.400 -0.160 0.000 2.312 331 D HA 0.487 5.133 4.640 0.009 0.000 0.248 331 D C -0.433 175.580 176.300 -0.478 0.000 1.086 331 D CA -0.056 53.789 54.000 -0.259 0.000 0.948 331 D CB 1.340 42.077 40.800 -0.106 0.000 1.162 331 D HN 0.612 nan 8.370 nan 0.000 0.446 332 G N -0.432 107.875 108.800 -0.823 0.000 2.574 332 G HA2 0.455 4.420 3.960 0.009 0.000 0.299 332 G HA3 0.455 4.420 3.960 0.009 0.000 0.299 332 G C -1.558 173.084 174.900 -0.429 0.000 1.298 332 G CA -0.599 43.888 45.100 -1.022 0.000 0.952 332 G HN 0.359 nan 8.290 nan 0.000 0.477 333 D N -0.601 119.787 120.400 -0.021 0.000 2.375 333 D HA 0.553 5.198 4.640 0.009 0.000 0.247 333 D C -1.367 175.285 176.300 0.585 0.000 1.061 333 D CA -0.554 53.613 54.000 0.278 0.000 0.834 333 D CB 1.552 42.436 40.800 0.141 0.000 1.247 333 D HN 0.131 nan 8.370 nan 0.000 0.489 334 F N 3.540 123.767 119.950 0.461 0.000 2.404 334 F HA 0.532 5.064 4.527 0.008 0.000 0.354 334 F C -0.542 175.333 175.800 0.125 0.000 1.122 334 F CA -0.139 58.065 58.000 0.341 0.000 1.080 334 F CB 0.917 39.974 39.000 0.095 0.000 1.131 334 F HN 0.368 nan 8.300 nan 0.000 0.471 335 S N 4.477 119.967 115.700 -0.349 0.000 2.535 335 S HA 0.257 4.733 4.470 0.009 0.000 0.272 335 S C 0.359 174.721 174.600 -0.396 0.000 1.149 335 S CA -1.005 57.076 58.200 -0.199 0.000 0.888 335 S CB 1.849 65.025 63.200 -0.040 0.000 1.110 335 S HN 0.820 nan 8.310 nan 0.000 0.463 336 K N 1.926 122.215 120.400 -0.184 0.000 2.077 336 K HA -0.250 4.075 4.320 0.009 0.000 0.213 336 K C 1.967 178.461 176.600 -0.177 0.000 1.051 336 K CA 2.165 58.374 56.287 -0.131 0.000 0.929 336 K CB -0.321 32.213 32.500 0.057 0.000 0.715 336 K HN 0.701 nan 8.250 nan 0.000 0.451 337 K N -0.293 120.037 120.400 -0.115 0.000 2.097 337 K HA -0.147 4.179 4.320 0.009 0.000 0.206 337 K C 1.901 178.427 176.600 -0.124 0.000 1.049 337 K CA 1.296 57.533 56.287 -0.083 0.000 0.933 337 K CB -0.191 32.290 32.500 -0.033 0.000 0.717 337 K HN 0.275 nan 8.250 nan 0.000 0.442 338 A N 1.437 124.145 122.820 -0.186 0.000 1.841 338 A HA -0.094 4.231 4.320 0.009 0.000 0.214 338 A C 2.093 179.462 177.584 -0.359 0.000 1.195 338 A CA 1.651 53.614 52.037 -0.123 0.000 0.611 338 A CB -0.697 18.337 19.000 0.057 0.000 0.835 338 A HN 0.368 nan 8.150 nan 0.000 0.443 339 I N -0.178 119.748 120.570 -1.073 0.000 2.118 339 I HA -0.293 3.882 4.170 0.009 0.000 0.241 339 I C 2.336 178.176 176.117 -0.463 0.000 1.070 339 I CA 1.430 61.974 61.300 -1.261 0.000 1.327 339 I CB -0.714 36.367 38.000 -1.530 0.000 1.034 339 I HN 0.213 nan 8.210 nan 0.000 0.405 340 L N 0.826 121.867 121.223 -0.303 0.000 2.191 340 L HA -0.210 4.135 4.340 0.009 0.000 0.212 340 L C 2.546 179.388 176.870 -0.047 0.000 1.103 340 L CA 1.413 56.205 54.840 -0.079 0.000 0.769 340 L CB -0.830 41.225 42.059 -0.005 0.000 0.908 340 L HN 0.500 nan 8.230 nan 0.000 0.438 341 N N 0.045 118.712 118.700 -0.055 0.000 2.244 341 N HA -0.162 4.583 4.740 0.009 0.000 0.183 341 N C 1.920 177.451 175.510 0.034 0.000 1.016 341 N CA 0.765 53.816 53.050 0.001 0.000 0.866 341 N CB 0.247 38.746 38.487 0.019 0.000 0.980 341 N HN 0.235 nan 8.380 nan 0.000 0.430 342 R N 0.729 121.266 120.500 0.060 0.000 2.080 342 R HA 0.148 4.494 4.340 0.009 0.000 0.222 342 R C 2.309 178.635 176.300 0.044 0.000 1.107 342 R CA 0.182 56.366 56.100 0.140 0.000 0.980 342 R CB -0.804 29.702 30.300 0.343 0.000 0.879 342 R HN 0.337 nan 8.270 nan 0.000 0.439 343 I N 1.716 122.285 120.570 -0.001 0.000 2.090 343 I HA -0.295 3.880 4.170 0.009 0.000 0.236 343 I C 1.745 177.828 176.117 -0.057 0.000 1.064 343 I CA 1.369 62.637 61.300 -0.052 0.000 1.324 343 I CB -0.405 37.605 38.000 0.017 0.000 1.044 343 I HN 0.118 nan 8.210 nan 0.000 0.399 344 N N 1.167 119.858 118.700 -0.014 0.000 2.120 344 N HA -0.119 4.627 4.740 0.009 0.000 0.188 344 N C 1.868 177.368 175.510 -0.017 0.000 1.024 344 N CA 1.692 54.737 53.050 -0.007 0.000 0.852 344 N CB -0.855 37.635 38.487 0.006 0.000 1.003 344 N HN 0.436 nan 8.380 nan 0.000 0.424 345 G N 0.383 109.178 108.800 -0.009 0.000 2.402 345 G HA2 -0.180 3.785 3.960 0.009 0.000 0.216 345 G HA3 -0.180 3.785 3.960 0.009 0.000 0.216 345 G C 1.483 176.373 174.900 -0.017 0.000 1.162 345 G CA 0.743 45.842 45.100 -0.002 0.000 0.777 345 G HN 0.344 nan 8.290 nan 0.000 0.539 346 E N -0.854 119.319 120.200 -0.045 0.000 2.280 346 E HA 0.273 4.628 4.350 0.009 0.000 0.197 346 E C 2.535 178.997 176.600 -0.230 0.000 0.913 346 E CA -0.379 55.972 56.400 -0.082 0.000 0.995 346 E CB -0.018 29.682 29.700 0.000 0.000 0.991 346 E HN 0.174 nan 8.360 nan 0.000 0.484 347 L N 1.115 122.068 121.223 -0.449 0.000 2.012 347 L HA -0.206 4.139 4.340 0.009 0.000 0.210 347 L C 2.478 179.077 176.870 -0.451 0.000 1.073 347 L CA 1.464 55.810 54.840 -0.823 0.000 0.748 347 L CB -0.456 40.843 42.059 -1.268 0.000 0.891 347 L HN 0.183 nan 8.230 nan 0.000 0.431 348 A N 0.030 122.731 122.820 -0.199 0.000 1.835 348 A HA -0.119 4.207 4.320 0.009 0.000 0.213 348 A C 2.045 179.631 177.584 0.002 0.000 1.210 348 A CA 1.352 53.380 52.037 -0.015 0.000 0.605 348 A CB -0.514 18.493 19.000 0.013 0.000 0.860 348 A HN 0.369 nan 8.150 nan 0.000 0.447 349 N N 0.044 118.733 118.700 -0.018 0.000 2.244 349 N HA -0.085 4.660 4.740 0.009 0.000 0.183 349 N C 1.569 177.078 175.510 -0.002 0.000 1.016 349 N CA 1.538 54.587 53.050 -0.003 0.000 0.866 349 N CB -0.197 38.288 38.487 -0.004 0.000 0.980 349 N HN 0.697 nan 8.380 nan 0.000 0.430 350 E N -0.169 120.021 120.200 -0.018 0.000 2.132 350 E HA 0.179 4.534 4.350 0.009 0.000 0.193 350 E C 1.815 178.417 176.600 0.004 0.000 0.951 350 E CA 0.131 56.526 56.400 -0.010 0.000 0.843 350 E CB 0.354 30.047 29.700 -0.012 0.000 0.807 350 E HN 0.182 nan 8.360 nan 0.000 0.467 351 I N 1.153 121.723 120.570 0.001 0.000 2.260 351 I HA -0.060 4.116 4.170 0.009 0.000 0.237 351 I C 2.581 178.860 176.117 0.269 0.000 1.075 351 I CA 1.112 62.467 61.300 0.092 0.000 1.376 351 I CB -0.499 37.522 38.000 0.034 0.000 1.107 351 I HN 0.128 nan 8.210 nan 0.000 0.420 352 G N 0.599 109.566 108.800 0.279 0.000 2.440 352 G HA2 -0.334 3.631 3.960 0.009 0.000 0.218 352 G HA3 -0.334 3.631 3.960 0.009 0.000 0.218 352 G C 1.374 176.413 174.900 0.231 0.000 1.154 352 G CA 1.344 46.655 45.100 0.353 0.000 0.767 352 G HN 0.362 nan 8.290 nan 0.000 0.552 353 N N -0.191 118.591 118.700 0.137 0.000 2.244 353 N HA -0.061 4.684 4.740 0.009 0.000 0.183 353 N C 2.049 177.603 175.510 0.074 0.000 1.016 353 N CA 0.863 53.964 53.050 0.084 0.000 0.866 353 N CB -0.207 38.306 38.487 0.043 0.000 0.980 353 N HN 0.230 nan 8.380 nan 0.000 0.430 354 L N -0.286 120.976 121.223 0.066 0.000 2.017 354 L HA -0.123 4.223 4.340 0.009 0.000 0.208 354 L C 1.470 178.319 176.870 -0.034 0.000 1.073 354 L CA 1.694 56.521 54.840 -0.022 0.000 0.745 354 L CB -1.029 40.969 42.059 -0.101 0.000 0.894 354 L HN 0.225 nan 8.230 nan 0.000 0.432 355 Y N -0.585 119.710 120.300 -0.008 0.000 2.070 355 Y HA -0.291 4.264 4.550 0.009 0.000 0.280 355 Y C 3.107 178.993 175.900 -0.025 0.000 1.148 355 Y CA 2.260 60.349 58.100 -0.018 0.000 1.125 355 Y CB -1.151 37.312 38.460 0.004 0.000 0.975 355 Y HN 0.330 nan 8.280 nan 0.000 0.492 356 S N 0.381 116.188 115.700 0.178 0.000 2.381 356 S HA -0.313 4.163 4.470 0.009 0.000 0.230 356 S C 2.229 176.848 174.600 0.032 0.000 1.052 356 S CA 2.131 60.381 58.200 0.083 0.000 1.068 356 S CB -0.387 62.851 63.200 0.064 0.000 0.918 356 S HN 0.573 nan 8.310 nan 0.000 0.448 357 R N 0.054 120.564 120.500 0.018 0.000 2.092 357 R HA 0.025 4.370 4.340 0.009 0.000 0.231 357 R C 2.081 178.364 176.300 -0.028 0.000 1.119 357 R CA 1.561 57.656 56.100 -0.009 0.000 0.970 357 R CB -0.793 29.509 30.300 0.003 0.000 0.864 357 R HN 0.396 nan 8.270 nan 0.000 0.440 358 V N 1.518 121.408 119.914 -0.040 0.000 2.255 358 V HA -0.176 3.949 4.120 0.009 0.000 0.243 358 V C 2.579 178.621 176.094 -0.088 0.000 1.038 358 V CA 1.497 63.753 62.300 -0.073 0.000 1.008 358 V CB -0.193 31.554 31.823 -0.127 0.000 0.645 358 V HN 0.151 nan 8.190 nan 0.000 0.449 359 V N 1.157 121.033 119.914 -0.064 0.000 2.380 359 V HA -0.331 3.795 4.120 0.009 0.000 0.251 359 V C 2.347 178.386 176.094 -0.092 0.000 1.063 359 V CA 2.482 64.730 62.300 -0.087 0.000 1.055 359 V CB -0.988 30.833 31.823 -0.003 0.000 0.657 359 V HN 0.689 nan 8.190 nan 0.000 0.455 360 N N 0.087 118.761 118.700 -0.044 0.000 2.062 360 N HA -0.178 4.568 4.740 0.009 0.000 0.191 360 N C 1.986 177.393 175.510 -0.171 0.000 1.042 360 N CA 1.994 55.020 53.050 -0.041 0.000 0.845 360 N CB -0.139 38.316 38.487 -0.053 0.000 1.024 360 N HN 0.402 nan 8.380 nan 0.000 0.424 361 M N 0.844 120.277 119.600 -0.279 0.000 2.143 361 M HA -0.197 4.289 4.480 0.009 0.000 0.258 361 M C 2.366 178.427 176.300 -0.398 0.000 1.071 361 M CA 1.802 56.745 55.300 -0.595 0.000 1.088 361 M CB -0.348 32.036 32.600 -0.360 0.000 1.360 361 M HN 0.272 nan 8.290 nan 0.000 0.404 362 A N -0.498 122.208 122.820 -0.190 0.000 1.877 362 A HA -0.199 4.126 4.320 0.009 0.000 0.216 362 A C 1.870 179.403 177.584 -0.086 0.000 1.186 362 A CA 1.620 53.584 52.037 -0.121 0.000 0.620 362 A CB -0.971 17.920 19.000 -0.182 0.000 0.822 362 A HN 0.456 nan 8.150 nan 0.000 0.443 363 H N -0.648 118.391 119.070 -0.053 0.000 2.395 363 H HA -0.039 4.522 4.556 0.009 0.000 0.299 363 H C 2.005 177.327 175.328 -0.009 0.000 1.070 363 H CA 1.752 57.787 56.048 -0.023 0.000 1.356 363 H CB -0.036 29.708 29.762 -0.030 0.000 1.401 363 H HN 0.636 nan 8.280 nan 0.000 0.524 364 K N -0.163 120.270 120.400 0.055 0.000 2.305 364 K HA 0.000 4.326 4.320 0.009 0.000 0.199 364 K C 1.470 178.265 176.600 0.324 0.000 1.047 364 K CA 0.529 56.864 56.287 0.080 0.000 0.976 364 K CB 0.210 32.679 32.500 -0.052 0.000 0.765 364 K HN 0.178 nan 8.250 nan 0.000 0.474 365 F N -0.151 119.845 119.950 0.077 0.000 2.453 365 F HA 0.146 4.678 4.527 0.009 0.000 0.284 365 F C 1.272 177.101 175.800 0.049 0.000 1.065 365 F CA -0.239 57.798 58.000 0.062 0.000 1.411 365 F CB 0.581 39.619 39.000 0.064 0.000 1.131 365 F HN -0.147 nan 8.300 nan 0.000 0.582 366 L N 0.257 121.621 121.223 0.235 0.000 3.202 366 L HA 0.374 4.719 4.340 0.009 0.000 0.278 366 L C 0.583 177.517 176.870 0.107 0.000 1.268 366 L CA -0.291 54.632 54.840 0.140 0.000 1.034 366 L CB 0.225 42.351 42.059 0.111 0.000 1.407 366 L HN 0.148 nan 8.230 nan 0.000 0.581 367 G N 1.095 109.974 108.800 0.131 0.000 2.137 367 G HA2 -0.085 3.881 3.960 0.009 0.000 0.241 367 G HA3 -0.085 3.881 3.960 0.009 0.000 0.241 367 G C 1.110 176.089 174.900 0.132 0.000 0.689 367 G CA 0.635 45.818 45.100 0.138 0.000 1.099 367 G HN 0.736 nan 8.290 nan 0.000 0.332 368 G N 1.468 110.359 108.800 0.153 0.000 3.879 368 G HA2 -0.339 3.626 3.960 0.009 0.000 0.318 368 G HA3 -0.339 3.626 3.960 0.009 0.000 0.318 368 G C 0.577 175.482 174.900 0.008 0.000 1.344 368 G CA 0.742 45.880 45.100 0.064 0.000 1.024 368 G HN 1.318 nan 8.290 nan 0.000 0.681 369 E N 1.273 121.495 120.200 0.037 0.000 2.502 369 E HA 0.333 4.688 4.350 0.009 0.000 0.261 369 E C 0.434 177.056 176.600 0.036 0.000 0.974 369 E CA 0.839 57.257 56.400 0.031 0.000 0.936 369 E CB 1.264 30.974 29.700 0.017 0.000 0.926 369 E HN 1.293 nan 8.360 nan 0.000 0.459 370 V N -0.651 119.298 119.914 0.058 0.000 3.007 370 V HA 0.870 4.996 4.120 0.009 0.000 0.311 370 V C -0.532 175.569 176.094 0.010 0.000 1.120 370 V CA -0.417 61.930 62.300 0.079 0.000 0.980 370 V CB 2.049 33.965 31.823 0.156 0.000 1.033 370 V HN 0.894 nan 8.190 nan 0.000 0.429 371 S N 0.893 116.523 115.700 -0.117 0.000 2.718 371 S HA 0.887 5.362 4.470 0.009 0.000 0.271 371 S C -0.234 174.092 174.600 -0.458 0.000 0.999 371 S CA 0.182 58.016 58.200 -0.610 0.000 0.899 371 S CB 0.493 63.427 63.200 -0.443 0.000 1.148 371 S HN 2.918 nan 8.310 nan 0.000 0.463 372 G N 0.186 108.604 108.800 -0.637 0.000 2.368 372 G HA2 0.641 4.607 3.960 0.009 0.000 0.269 372 G HA3 0.641 4.607 3.960 0.009 0.000 0.269 372 G C -0.296 174.595 174.900 -0.015 0.000 1.291 372 G CA 0.110 45.106 45.100 -0.174 0.000 0.903 372 G HN 1.944 nan 8.290 nan 0.000 0.483 373 A N -0.222 122.645 122.820 0.078 0.000 2.425 373 A HA 0.650 4.976 4.320 0.009 0.000 0.242 373 A C 0.759 178.442 177.584 0.165 0.000 1.077 373 A CA 0.282 52.370 52.037 0.085 0.000 0.781 373 A CB 0.120 19.157 19.000 0.063 0.000 1.020 373 A HN 0.688 nan 8.150 nan 0.000 0.494 374 R N 1.014 121.520 120.500 0.011 0.000 2.404 374 R HA 0.292 4.638 4.340 0.009 0.000 0.291 374 R C -0.846 175.481 176.300 0.044 0.000 1.025 374 R CA -0.427 55.569 56.100 -0.173 0.000 0.991 374 R CB 0.960 30.918 30.300 -0.571 0.000 1.053 374 R HN 0.860 nan 8.270 nan 0.000 0.479 375 D N 3.147 123.678 120.400 0.219 0.000 2.460 375 D HA 0.039 4.684 4.640 0.009 0.000 0.232 375 D C 0.163 176.643 176.300 0.300 0.000 1.079 375 D CA -0.434 53.717 54.000 0.252 0.000 0.864 375 D CB 1.269 42.252 40.800 0.305 0.000 1.048 375 D HN 0.330 nan 8.370 nan 0.000 0.523 376 E N 2.486 122.795 120.200 0.182 0.000 2.208 376 E HA -0.244 4.111 4.350 0.009 0.000 0.202 376 E C 1.257 177.957 176.600 0.167 0.000 1.014 376 E CA 1.206 57.697 56.400 0.150 0.000 0.819 376 E CB 0.144 29.896 29.700 0.086 0.000 0.735 376 E HN 0.722 nan 8.360 nan 0.000 0.469 377 E N -0.316 120.010 120.200 0.211 0.000 2.085 377 E HA -0.215 4.141 4.350 0.009 0.000 0.194 377 E C 2.026 178.785 176.600 0.265 0.000 0.994 377 E CA 1.232 57.764 56.400 0.220 0.000 0.801 377 E CB -0.352 29.505 29.700 0.261 0.000 0.743 377 E HN 0.343 nan 8.360 nan 0.000 0.453 378 Y N 1.572 122.026 120.300 0.257 0.000 2.070 378 Y HA -0.196 4.360 4.550 0.010 0.000 0.279 378 Y C 2.329 178.308 175.900 0.132 0.000 1.134 378 Y CA 1.431 59.667 58.100 0.226 0.000 1.113 378 Y CB -0.857 37.706 38.460 0.171 0.000 0.981 378 Y HN -0.035 nan 8.280 nan 0.000 0.487 379 A N 0.827 123.517 122.820 -0.217 0.000 1.903 379 A HA -0.360 3.965 4.320 0.009 0.000 0.219 379 A C 2.348 179.793 177.584 -0.232 0.000 1.191 379 A CA 2.589 54.442 52.037 -0.306 0.000 0.638 379 A CB -1.080 17.992 19.000 0.120 0.000 0.823 379 A HN 0.607 nan 8.150 nan 0.000 0.451 380 K N -0.606 119.735 120.400 -0.099 0.000 2.209 380 K HA -0.061 4.264 4.320 0.009 0.000 0.204 380 K C 1.644 178.161 176.600 -0.138 0.000 1.048 380 K CA 1.598 57.835 56.287 -0.084 0.000 0.940 380 K CB -0.266 32.219 32.500 -0.025 0.000 0.729 380 K HN 0.582 nan 8.250 nan 0.000 0.451 381 I N -0.061 120.393 120.570 -0.193 0.000 2.494 381 I HA -0.067 4.108 4.170 0.009 0.000 0.250 381 I C 2.335 178.295 176.117 -0.261 0.000 1.112 381 I CA 0.630 61.786 61.300 -0.239 0.000 1.438 381 I CB -0.242 37.500 38.000 -0.430 0.000 1.111 381 I HN 0.181 nan 8.210 nan 0.000 0.431 382 A N 0.416 123.034 122.820 -0.338 0.000 1.908 382 A HA -0.308 4.018 4.320 0.009 0.000 0.218 382 A C 2.304 179.623 177.584 -0.443 0.000 1.181 382 A CA 2.047 53.813 52.037 -0.452 0.000 0.627 382 A CB -0.749 17.839 19.000 -0.687 0.000 0.818 382 A HN 0.505 nan 8.150 nan 0.000 0.445 383 Q N -0.715 118.895 119.800 -0.316 0.000 2.046 383 Q HA -0.253 4.092 4.340 0.009 0.000 0.200 383 Q C 2.083 177.974 176.000 -0.182 0.000 0.975 383 Q CA 1.969 57.644 55.803 -0.214 0.000 0.836 383 Q CB -0.181 28.468 28.738 -0.148 0.000 0.896 383 Q HN 0.717 nan 8.270 nan 0.000 0.428 384 E N -0.075 120.026 120.200 -0.165 0.000 2.160 384 E HA -0.156 4.199 4.350 0.009 0.000 0.195 384 E C 1.809 178.328 176.600 -0.134 0.000 0.991 384 E CA 1.848 58.174 56.400 -0.123 0.000 0.810 384 E CB -0.180 29.460 29.700 -0.099 0.000 0.742 384 E HN 0.254 nan 8.360 nan 0.000 0.466 385 S N 0.510 116.079 115.700 -0.217 0.000 2.355 385 S HA -0.112 4.364 4.470 0.009 0.000 0.222 385 S C 2.038 176.527 174.600 -0.185 0.000 1.031 385 S CA 1.162 59.217 58.200 -0.242 0.000 0.993 385 S CB -0.610 62.263 63.200 -0.545 0.000 0.859 385 S HN 0.621 nan 8.310 nan 0.000 0.453 386 I N 0.465 120.890 120.570 -0.240 0.000 2.335 386 I HA -0.167 4.008 4.170 0.009 0.000 0.251 386 I C 2.215 178.333 176.117 0.001 0.000 1.129 386 I CA 1.664 62.892 61.300 -0.120 0.000 1.402 386 I CB -0.302 37.610 38.000 -0.147 0.000 1.069 386 I HN 0.150 nan 8.210 nan 0.000 0.424 387 K N 1.511 121.880 120.400 -0.051 0.000 2.031 387 K HA -0.152 4.174 4.320 0.009 0.000 0.205 387 K C 1.870 178.428 176.600 -0.070 0.000 1.049 387 K CA 1.601 57.858 56.287 -0.051 0.000 0.939 387 K CB -0.117 32.339 32.500 -0.073 0.000 0.717 387 K HN 0.407 nan 8.250 nan 0.000 0.438 388 N N 0.403 119.063 118.700 -0.067 0.000 2.106 388 N HA -0.191 4.554 4.740 0.009 0.000 0.188 388 N C 1.806 177.299 175.510 -0.029 0.000 1.029 388 N CA 1.220 54.189 53.050 -0.135 0.000 0.848 388 N CB -0.659 37.812 38.487 -0.027 0.000 1.007 388 N HN 0.283 nan 8.380 nan 0.000 0.423 389 Y N 2.036 122.341 120.300 0.009 0.000 2.081 389 Y HA -0.233 4.323 4.550 0.011 0.000 0.280 389 Y C 2.290 178.201 175.900 0.019 0.000 1.163 389 Y CA 1.914 60.061 58.100 0.079 0.000 1.135 389 Y CB -0.423 38.048 38.460 0.018 0.000 0.970 389 Y HN 0.103 nan 8.280 nan 0.000 0.498 390 E N -0.255 119.946 120.200 0.001 0.000 2.110 390 E HA -0.212 4.143 4.350 0.009 0.000 0.193 390 E C 1.941 178.411 176.600 -0.217 0.000 0.988 390 E CA 1.099 57.434 56.400 -0.108 0.000 0.804 390 E CB -0.117 29.628 29.700 0.075 0.000 0.745 390 E HN 0.537 nan 8.360 nan 0.000 0.458 391 N N -0.238 118.330 118.700 -0.220 0.000 2.142 391 N HA -0.156 4.589 4.740 0.009 0.000 0.186 391 N C 1.599 176.938 175.510 -0.286 0.000 1.023 391 N CA 1.069 53.958 53.050 -0.269 0.000 0.852 391 N CB -0.322 37.952 38.487 -0.355 0.000 0.998 391 N HN 0.222 nan 8.380 nan 0.000 0.424 392 Y N 0.899 121.063 120.300 -0.226 0.000 2.114 392 Y HA -0.091 4.465 4.550 0.011 0.000 0.284 392 Y C 2.509 178.151 175.900 -0.431 0.000 1.143 392 Y CA 0.942 58.886 58.100 -0.259 0.000 1.135 392 Y CB -0.693 37.645 38.460 -0.203 0.000 0.980 392 Y HN -0.033 nan 8.280 nan 0.000 0.499 393 M N 0.273 119.591 119.600 -0.469 0.000 2.080 393 M HA -0.236 4.250 4.480 0.009 0.000 0.260 393 M C 2.041 177.846 176.300 -0.825 0.000 1.068 393 M CA 1.714 56.517 55.300 -0.829 0.000 1.109 393 M CB -0.408 31.408 32.600 -1.307 0.000 1.342 393 M HN 0.236 nan 8.290 nan 0.000 0.405 394 E N -0.494 119.309 120.200 -0.661 0.000 2.130 394 E HA -0.205 4.151 4.350 0.009 0.000 0.196 394 E C 0.841 177.284 176.600 -0.262 0.000 0.998 394 E CA 1.157 57.311 56.400 -0.411 0.000 0.806 394 E CB 0.098 29.669 29.700 -0.215 0.000 0.738 394 E HN 0.281 nan 8.360 nan 0.000 0.459 395 K N -0.005 120.252 120.400 -0.239 0.000 2.469 395 K HA 0.071 4.397 4.320 0.009 0.000 0.201 395 K C 0.257 176.717 176.600 -0.233 0.000 1.028 395 K CA 0.163 56.369 56.287 -0.134 0.000 1.170 395 K CB 0.802 33.278 32.500 -0.040 0.000 0.874 395 K HN 0.041 nan 8.250 nan 0.000 0.507 396 V N 0.189 119.803 119.914 -0.499 0.000 3.525 396 V HA -0.255 3.871 4.120 0.009 0.000 0.200 396 V C 0.323 175.825 176.094 -0.986 0.000 0.451 396 V CA 1.157 62.895 62.300 -0.938 0.000 1.037 396 V CB -2.272 29.000 31.823 -0.918 0.000 1.164 396 V HN 0.483 nan 8.190 nan 0.000 1.195 397 N N 0.353 118.735 118.700 -0.532 0.000 2.807 397 N HA 0.311 5.057 4.740 0.009 0.000 0.259 397 N C 0.747 176.081 175.510 -0.293 0.000 1.149 397 N CA -0.136 52.737 53.050 -0.295 0.000 1.042 397 N CB -0.190 38.272 38.487 -0.042 0.000 1.367 397 N HN 0.496 nan 8.380 nan 0.000 0.516 398 F N 0.886 120.684 119.950 -0.254 0.000 2.095 398 F HA -0.264 4.272 4.527 0.014 0.000 0.298 398 F C 1.820 177.542 175.800 -0.131 0.000 1.104 398 F CA 0.941 58.794 58.000 -0.245 0.000 1.232 398 F CB -0.350 38.464 39.000 -0.310 0.000 0.987 398 F HN 0.419 nan 8.300 nan 0.000 0.475 399 Y N 1.310 121.619 120.300 0.015 0.000 2.081 399 Y HA -0.307 4.247 4.550 0.007 0.000 0.280 399 Y C 2.334 178.135 175.900 -0.165 0.000 1.163 399 Y CA 1.801 59.864 58.100 -0.062 0.000 1.135 399 Y CB -0.370 38.070 38.460 -0.034 0.000 0.970 399 Y HN -0.209 nan 8.280 nan 0.000 0.498 400 K N 0.049 120.313 120.400 -0.226 0.000 2.155 400 K HA 0.018 4.343 4.320 0.009 0.000 0.203 400 K C 2.202 178.464 176.600 -0.564 0.000 1.052 400 K CA 1.045 56.934 56.287 -0.664 0.000 0.948 400 K CB -0.812 30.874 32.500 -1.357 0.000 0.728 400 K HN 0.402 nan 8.250 nan 0.000 0.448 401 A N 0.531 123.187 122.820 -0.274 0.000 1.873 401 A HA -0.099 4.227 4.320 0.009 0.000 0.215 401 A C 2.170 179.837 177.584 0.138 0.000 1.186 401 A CA 1.398 53.443 52.037 0.013 0.000 0.616 401 A CB -0.592 18.351 19.000 -0.096 0.000 0.823 401 A HN 0.232 nan 8.150 nan 0.000 0.442 402 I N -0.555 120.029 120.570 0.024 0.000 2.493 402 I HA -0.214 3.961 4.170 0.009 0.000 0.254 402 I C 2.479 178.578 176.117 -0.030 0.000 1.160 402 I CA 1.448 62.762 61.300 0.023 0.000 1.445 402 I CB -0.263 37.672 38.000 -0.108 0.000 1.086 402 I HN 0.530 nan 8.210 nan 0.000 0.433 403 E N 1.127 121.233 120.200 -0.156 0.000 2.051 403 E HA -0.249 4.107 4.350 0.009 0.000 0.192 403 E C 2.007 178.600 176.600 -0.012 0.000 0.991 403 E CA 1.162 57.467 56.400 -0.158 0.000 0.799 403 E CB 0.131 29.665 29.700 -0.277 0.000 0.748 403 E HN 0.356 nan 8.360 nan 0.000 0.449 404 E N 0.485 120.713 120.200 0.046 0.000 2.153 404 E HA -0.169 4.187 4.350 0.009 0.000 0.194 404 E C 2.196 178.878 176.600 0.136 0.000 0.988 404 E CA 0.704 57.181 56.400 0.128 0.000 0.811 404 E CB -0.136 29.696 29.700 0.220 0.000 0.746 404 E HN 0.469 nan 8.360 nan 0.000 0.466 405 I N 0.606 121.257 120.570 0.135 0.000 2.226 405 I HA -0.271 3.905 4.170 0.009 0.000 0.245 405 I C 2.169 178.386 176.117 0.166 0.000 1.100 405 I CA 0.650 62.032 61.300 0.136 0.000 1.374 405 I CB -0.190 37.892 38.000 0.136 0.000 1.057 405 I HN 0.122 nan 8.210 nan 0.000 0.413 406 L N 0.817 122.114 121.223 0.124 0.000 2.027 406 L HA -0.181 4.164 4.340 0.009 0.000 0.206 406 L C 2.457 179.401 176.870 0.123 0.000 1.074 406 L CA 1.805 56.708 54.840 0.105 0.000 0.745 406 L CB -1.347 40.751 42.059 0.065 0.000 0.898 406 L HN 0.241 nan 8.230 nan 0.000 0.433 407 K N -1.062 119.416 120.400 0.130 0.000 2.044 407 K HA -0.256 4.070 4.320 0.009 0.000 0.210 407 K C 2.106 178.853 176.600 0.245 0.000 1.049 407 K CA 1.613 57.994 56.287 0.156 0.000 0.927 407 K CB -0.437 32.145 32.500 0.137 0.000 0.713 407 K HN 0.076 nan 8.250 nan 0.000 0.443 408 F N 2.217 122.216 119.950 0.082 0.000 2.134 408 F HA -0.207 4.326 4.527 0.011 0.000 0.299 408 F C 2.284 178.175 175.800 0.152 0.000 1.097 408 F CA 1.546 59.612 58.000 0.111 0.000 1.264 408 F CB -0.680 38.346 39.000 0.045 0.000 1.001 408 F HN -0.052 nan 8.300 nan 0.000 0.479 409 T N -0.795 113.835 114.554 0.128 0.000 2.720 409 T HA -0.191 4.165 4.350 0.009 0.000 0.268 409 T C 2.276 176.958 174.700 -0.030 0.000 1.037 409 T CA 1.810 63.898 62.100 -0.020 0.000 1.144 409 T CB -0.532 68.358 68.868 0.037 0.000 0.864 409 T HN 0.216 nan 8.240 nan 0.000 0.444 410 S N -0.022 115.707 115.700 0.047 0.000 2.423 410 S HA -0.060 4.415 4.470 0.009 0.000 0.231 410 S C 1.654 176.282 174.600 0.046 0.000 1.014 410 S CA 0.661 58.888 58.200 0.044 0.000 0.965 410 S CB -0.370 62.873 63.200 0.073 0.000 0.785 410 S HN 0.624 nan 8.310 nan 0.000 0.495 411 Y N 2.347 122.626 120.300 -0.035 0.000 2.145 411 Y HA -0.078 4.478 4.550 0.011 0.000 0.286 411 Y C 1.757 177.616 175.900 -0.067 0.000 1.145 411 Y CA 1.385 59.472 58.100 -0.023 0.000 1.148 411 Y CB -0.460 37.997 38.460 -0.005 0.000 0.981 411 Y HN 0.153 nan 8.280 nan 0.000 0.507 412 L N 0.137 121.156 121.223 -0.340 0.000 2.056 412 L HA -0.216 4.129 4.340 0.009 0.000 0.207 412 L C 2.202 178.932 176.870 -0.234 0.000 1.078 412 L CA 1.267 55.852 54.840 -0.425 0.000 0.749 412 L CB -0.727 41.051 42.059 -0.467 0.000 0.901 412 L HN 0.281 nan 8.230 nan 0.000 0.433 413 N N 0.531 119.140 118.700 -0.152 0.000 2.223 413 N HA -0.206 4.539 4.740 0.009 0.000 0.185 413 N C 1.819 177.300 175.510 -0.048 0.000 1.016 413 N CA 1.236 54.242 53.050 -0.073 0.000 0.863 413 N CB -0.048 38.415 38.487 -0.041 0.000 0.983 413 N HN 0.350 nan 8.380 nan 0.000 0.429 414 K N -0.187 120.165 120.400 -0.079 0.000 2.167 414 K HA -0.101 4.224 4.320 0.009 0.000 0.203 414 K C 1.988 178.530 176.600 -0.096 0.000 1.052 414 K CA 0.519 56.766 56.287 -0.066 0.000 0.956 414 K CB -0.094 32.372 32.500 -0.056 0.000 0.735 414 K HN 0.104 nan 8.250 nan 0.000 0.451 415 Y N 0.617 120.718 120.300 -0.331 0.000 2.181 415 Y HA -0.243 4.312 4.550 0.009 0.000 0.288 415 Y C 1.802 177.574 175.900 -0.213 0.000 1.146 415 Y CA 1.436 59.328 58.100 -0.346 0.000 1.164 415 Y CB -0.008 38.141 38.460 -0.518 0.000 0.982 415 Y HN -0.175 nan 8.280 nan 0.000 0.515 416 V N 0.252 120.207 119.914 0.068 0.000 2.332 416 V HA -0.328 3.797 4.120 0.009 0.000 0.248 416 V C 1.942 178.052 176.094 0.025 0.000 1.055 416 V CA 2.301 64.642 62.300 0.068 0.000 1.038 416 V CB -0.761 31.128 31.823 0.109 0.000 0.651 416 V HN 0.420 nan 8.190 nan 0.000 0.450 417 D N -0.279 120.154 120.400 0.055 0.000 2.084 417 D HA -0.178 4.467 4.640 0.009 0.000 0.194 417 D C 2.197 178.475 176.300 -0.037 0.000 0.990 417 D CA 1.642 55.703 54.000 0.101 0.000 0.826 417 D CB -0.009 40.835 40.800 0.073 0.000 0.971 417 D HN 0.555 nan 8.370 nan 0.000 0.453 418 E N -0.362 119.761 120.200 -0.128 0.000 2.015 418 E HA -0.170 4.186 4.350 0.009 0.000 0.191 418 E C 2.044 178.476 176.600 -0.280 0.000 0.991 418 E CA 0.904 57.192 56.400 -0.187 0.000 0.802 418 E CB 0.035 29.599 29.700 -0.226 0.000 0.759 418 E HN 0.018 nan 8.360 nan 0.000 0.447 419 K N 1.123 121.287 120.400 -0.395 0.000 2.283 419 K HA -0.104 4.221 4.320 0.009 0.000 0.202 419 K C 0.023 176.341 176.600 -0.471 0.000 1.048 419 K CA 0.543 56.576 56.287 -0.422 0.000 0.948 419 K CB -0.416 31.779 32.500 -0.509 0.000 0.742 419 K HN 0.224 nan 8.250 nan 0.000 0.458 420 Q N -0.363 119.057 119.800 -0.634 0.000 2.402 420 Q HA -0.176 4.170 4.340 0.009 0.000 0.370 420 Q C -1.809 173.426 176.000 -1.275 0.000 1.334 420 Q CA 0.398 55.332 55.803 -1.448 0.000 1.151 420 Q CB -1.312 26.657 28.738 -1.281 0.000 1.324 420 Q HN 0.173 nan 8.270 nan 0.000 0.332 421 P HA -0.206 nan 4.420 nan 0.000 0.219 421 P C 1.082 178.282 177.300 -0.167 0.000 1.146 421 P CA 1.971 64.913 63.100 -0.264 0.000 0.808 421 P CB -0.495 31.232 31.700 0.046 0.000 0.779 422 W N 1.162 122.589 121.300 0.211 0.000 2.325 422 W HA -0.086 4.579 4.660 0.009 0.000 0.299 422 W C 2.189 178.644 176.519 -0.107 0.000 1.215 422 W CA 1.244 58.657 57.345 0.113 0.000 1.244 422 W CB -1.999 27.616 29.460 0.260 0.000 1.140 422 W HN -0.073 nan 8.180 nan 0.000 0.523 423 A N 1.441 124.053 122.820 -0.347 0.000 1.873 423 A HA -0.081 4.245 4.320 0.009 0.000 0.215 423 A C 2.149 179.618 177.584 -0.191 0.000 1.186 423 A CA 1.784 53.714 52.037 -0.178 0.000 0.616 423 A CB -1.059 17.785 19.000 -0.259 0.000 0.823 423 A HN 0.438 nan 8.150 nan 0.000 0.442 424 L N -0.020 121.052 121.223 -0.252 0.000 2.127 424 L HA -0.241 4.105 4.340 0.009 0.000 0.211 424 L C 2.549 179.306 176.870 -0.188 0.000 1.089 424 L CA 1.701 56.430 54.840 -0.185 0.000 0.757 424 L CB -0.678 41.283 42.059 -0.164 0.000 0.899 424 L HN 0.640 nan 8.230 nan 0.000 0.434 425 N N 0.344 118.871 118.700 -0.289 0.000 2.106 425 N HA -0.213 4.532 4.740 0.009 0.000 0.188 425 N C 1.926 177.281 175.510 -0.258 0.000 1.029 425 N CA 1.111 53.923 53.050 -0.398 0.000 0.848 425 N CB 0.166 38.059 38.487 -0.990 0.000 1.007 425 N HN 0.156 nan 8.380 nan 0.000 0.423 426 K N 1.019 121.302 120.400 -0.196 0.000 2.057 426 K HA -0.062 4.263 4.320 0.009 0.000 0.207 426 K C 1.434 177.988 176.600 -0.078 0.000 1.049 426 K CA 1.213 57.439 56.287 -0.101 0.000 0.931 426 K CB 0.080 32.559 32.500 -0.036 0.000 0.714 426 K HN 0.258 nan 8.250 nan 0.000 0.440 427 E N 0.219 120.370 120.200 -0.082 0.000 2.516 427 E HA -0.019 4.336 4.350 0.009 0.000 0.199 427 E C -0.515 176.046 176.600 -0.066 0.000 1.069 427 E CA 0.030 56.391 56.400 -0.065 0.000 0.876 427 E CB 0.046 29.705 29.700 -0.068 0.000 0.843 427 E HN 0.161 nan 8.360 nan 0.000 0.530 428 R N 0.397 120.848 120.500 -0.082 0.000 3.416 428 R HA -0.201 4.144 4.340 0.009 0.000 0.263 428 R C -0.640 175.626 176.300 -0.057 0.000 1.053 428 R CA 0.597 56.655 56.100 -0.070 0.000 0.705 428 R CB -1.715 28.555 30.300 -0.049 0.000 1.124 428 R HN 0.111 nan 8.270 nan 0.000 0.444 429 K N 1.058 121.419 120.400 -0.066 0.000 2.997 429 K HA 0.107 4.433 4.320 0.009 0.000 0.249 429 K C 0.753 177.329 176.600 -0.040 0.000 1.284 429 K CA -0.314 55.943 56.287 -0.049 0.000 1.245 429 K CB 0.401 32.868 32.500 -0.055 0.000 1.670 429 K HN 0.194 nan 8.250 nan 0.000 0.385 430 K N 0.954 121.334 120.400 -0.034 0.000 2.163 430 K HA -0.288 4.037 4.320 0.009 0.000 0.210 430 K C 1.183 177.780 176.600 -0.004 0.000 1.048 430 K CA 1.809 58.085 56.287 -0.018 0.000 0.928 430 K CB 0.001 32.493 32.500 -0.013 0.000 0.716 430 K HN 0.283 nan 8.250 nan 0.000 0.459 431 E N 0.855 121.051 120.200 -0.007 0.000 2.005 431 E HA -0.225 4.131 4.350 0.009 0.000 0.198 431 E C 2.033 178.643 176.600 0.016 0.000 1.010 431 E CA 1.590 57.991 56.400 0.002 0.000 0.825 431 E CB -0.159 29.540 29.700 -0.002 0.000 0.769 431 E HN 0.346 nan 8.360 nan 0.000 0.456 432 E N 0.075 120.279 120.200 0.008 0.000 2.077 432 E HA -0.209 4.146 4.350 0.009 0.000 0.193 432 E C 2.026 178.644 176.600 0.029 0.000 0.989 432 E CA 0.749 57.159 56.400 0.017 0.000 0.800 432 E CB -0.111 29.582 29.700 -0.012 0.000 0.746 432 E HN 0.126 nan 8.360 nan 0.000 0.452 433 L N 1.273 122.502 121.223 0.011 0.000 2.089 433 L HA -0.281 4.064 4.340 0.009 0.000 0.213 433 L C 2.076 178.995 176.870 0.082 0.000 1.079 433 L CA 1.917 56.776 54.840 0.032 0.000 0.758 433 L CB -0.400 41.666 42.059 0.011 0.000 0.891 433 L HN 0.194 nan 8.230 nan 0.000 0.433 434 Q N -0.705 119.139 119.800 0.074 0.000 2.046 434 Q HA -0.244 4.101 4.340 0.009 0.000 0.200 434 Q C 2.303 178.402 176.000 0.165 0.000 0.975 434 Q CA 1.850 57.710 55.803 0.096 0.000 0.836 434 Q CB -0.275 28.490 28.738 0.046 0.000 0.896 434 Q HN 0.514 nan 8.270 nan 0.000 0.428 435 K N 0.384 120.877 120.400 0.155 0.000 2.103 435 K HA -0.176 4.149 4.320 0.009 0.000 0.207 435 K C 1.870 178.610 176.600 0.233 0.000 1.048 435 K CA 1.270 57.691 56.287 0.222 0.000 0.930 435 K CB 0.046 32.640 32.500 0.156 0.000 0.716 435 K HN 0.034 nan 8.250 nan 0.000 0.444 436 V N 1.422 121.444 119.914 0.180 0.000 2.283 436 V HA -0.194 3.931 4.120 0.009 0.000 0.243 436 V C 2.209 178.378 176.094 0.125 0.000 1.039 436 V CA 1.411 63.834 62.300 0.204 0.000 1.016 436 V CB -0.256 31.653 31.823 0.143 0.000 0.650 436 V HN 0.336 nan 8.190 nan 0.000 0.449 437 L N -1.098 120.197 121.223 0.119 0.000 2.376 437 L HA -0.144 4.201 4.340 0.009 0.000 0.219 437 L C 2.429 179.347 176.870 0.079 0.000 1.133 437 L CA 1.343 56.225 54.840 0.070 0.000 0.816 437 L CB -0.649 41.468 42.059 0.097 0.000 0.933 437 L HN 0.438 nan 8.230 nan 0.000 0.449 438 Y N 1.093 121.401 120.300 0.013 0.000 2.243 438 Y HA -0.083 4.473 4.550 0.010 0.000 0.293 438 Y C 2.471 178.355 175.900 -0.026 0.000 1.124 438 Y CA 0.769 58.905 58.100 0.060 0.000 1.159 438 Y CB -0.303 38.251 38.460 0.157 0.000 1.008 438 Y HN 0.051 nan 8.280 nan 0.000 0.527 439 A N 0.155 122.843 122.820 -0.220 0.000 1.855 439 A HA -0.134 4.191 4.320 0.009 0.000 0.215 439 A C 2.166 179.193 177.584 -0.928 0.000 1.191 439 A CA 1.683 53.312 52.037 -0.680 0.000 0.613 439 A CB -1.192 17.477 19.000 -0.551 0.000 0.829 439 A HN 0.420 nan 8.150 nan 0.000 0.442 440 L N -0.015 120.834 121.223 -0.623 0.000 1.971 440 L HA -0.201 4.145 4.340 0.009 0.000 0.215 440 L C 2.880 179.476 176.870 -0.456 0.000 1.072 440 L CA 2.381 56.900 54.840 -0.537 0.000 0.758 440 L CB -0.906 40.976 42.059 -0.295 0.000 0.889 440 L HN 0.447 nan 8.230 nan 0.000 0.433 441 V N -1.951 117.742 119.914 -0.368 0.000 2.427 441 V HA -0.267 3.859 4.120 0.009 0.000 0.248 441 V C 2.159 177.919 176.094 -0.557 0.000 1.051 441 V CA 2.219 64.274 62.300 -0.409 0.000 1.048 441 V CB -0.895 30.704 31.823 -0.374 0.000 0.666 441 V HN 0.563 nan 8.190 nan 0.000 0.456 442 D N 1.043 121.072 120.400 -0.618 0.000 2.149 442 D HA -0.083 4.562 4.640 0.009 0.000 0.198 442 D C 2.171 178.375 176.300 -0.160 0.000 0.990 442 D CA 1.913 55.622 54.000 -0.484 0.000 0.839 442 D CB -0.711 39.796 40.800 -0.488 0.000 0.948 442 D HN 0.536 nan 8.370 nan 0.000 0.460 443 G N 0.547 109.173 108.800 -0.290 0.000 2.491 443 G HA2 -0.260 3.705 3.960 0.009 0.000 0.218 443 G HA3 -0.260 3.705 3.960 0.009 0.000 0.218 443 G C 1.709 176.597 174.900 -0.020 0.000 1.180 443 G CA 0.898 45.958 45.100 -0.068 0.000 0.774 443 G HN 0.362 nan 8.290 nan 0.000 0.562 444 L N -0.870 120.223 121.223 -0.216 0.000 2.079 444 L HA -0.074 4.271 4.340 0.009 0.000 0.210 444 L C 2.589 179.488 176.870 0.049 0.000 1.081 444 L CA 1.048 55.727 54.840 -0.269 0.000 0.752 444 L CB -0.457 41.363 42.059 -0.397 0.000 0.896 444 L HN 0.215 nan 8.230 nan 0.000 0.433 445 F N 0.038 119.939 119.950 -0.081 0.000 2.102 445 F HA -0.193 4.339 4.527 0.009 0.000 0.298 445 F C 2.336 178.289 175.800 0.256 0.000 1.105 445 F CA 1.421 59.465 58.000 0.073 0.000 1.239 445 F CB -0.372 38.661 39.000 0.055 0.000 0.991 445 F HN -0.283 nan 8.300 nan 0.000 0.474 446 V N 0.185 120.269 119.914 0.283 0.000 2.295 446 V HA -0.259 3.866 4.120 0.009 0.000 0.246 446 V C 2.406 178.578 176.094 0.129 0.000 1.049 446 V CA 1.850 64.257 62.300 0.178 0.000 1.024 446 V CB -0.621 31.303 31.823 0.169 0.000 0.648 446 V HN 0.415 nan 8.190 nan 0.000 0.447 447 L N -0.040 121.317 121.223 0.223 0.000 2.079 447 L HA -0.171 4.174 4.340 0.009 0.000 0.210 447 L C 2.400 179.360 176.870 0.150 0.000 1.081 447 L CA 2.610 57.568 54.840 0.195 0.000 0.752 447 L CB -1.075 41.092 42.059 0.181 0.000 0.896 447 L HN 0.378 nan 8.230 nan 0.000 0.433 448 T N -1.351 113.298 114.554 0.158 0.000 2.833 448 T HA -0.161 4.194 4.350 0.009 0.000 0.269 448 T C 1.727 176.452 174.700 0.043 0.000 1.054 448 T CA 1.491 63.683 62.100 0.153 0.000 1.135 448 T CB -0.427 68.507 68.868 0.111 0.000 0.869 448 T HN 0.508 nan 8.240 nan 0.000 0.466 449 H N 0.784 119.849 119.070 -0.009 0.000 2.363 449 H HA 0.128 4.689 4.556 0.009 0.000 0.301 449 H C 2.371 177.652 175.328 -0.078 0.000 1.074 449 H CA 0.944 56.963 56.048 -0.049 0.000 1.354 449 H CB -0.298 29.374 29.762 -0.149 0.000 1.397 449 H HN 0.309 nan 8.280 nan 0.000 0.516 450 L N 0.374 121.540 121.223 -0.094 0.000 2.042 450 L HA -0.194 4.151 4.340 0.009 0.000 0.210 450 L C 2.580 179.380 176.870 -0.116 0.000 1.076 450 L CA 1.017 55.583 54.840 -0.457 0.000 0.749 450 L CB -0.450 41.210 42.059 -0.664 0.000 0.893 450 L HN 0.161 nan 8.230 nan 0.000 0.432 451 L N -1.942 119.301 121.223 0.034 0.000 2.240 451 L HA -0.193 4.153 4.340 0.009 0.000 0.211 451 L C 2.559 179.491 176.870 0.103 0.000 1.106 451 L CA 0.490 55.405 54.840 0.124 0.000 0.793 451 L CB -0.519 41.649 42.059 0.181 0.000 0.927 451 L HN 0.182 nan 8.230 nan 0.000 0.446 452 Y N 1.974 122.261 120.300 -0.022 0.000 2.062 452 Y HA -0.292 4.263 4.550 0.008 0.000 0.273 452 Y C -0.566 175.291 175.900 -0.072 0.000 1.206 452 Y CA 2.233 60.258 58.100 -0.125 0.000 1.125 452 Y CB -1.762 36.425 38.460 -0.454 0.000 0.951 452 Y HN 0.133 nan 8.280 nan 0.000 0.501 453 P HA -0.212 nan 4.420 nan 0.000 0.215 453 P C 1.897 179.042 177.300 -0.259 0.000 1.157 453 P CA 2.459 65.354 63.100 -0.342 0.000 0.868 453 P CB -0.326 31.369 31.700 -0.007 0.000 0.788 454 I N -1.693 118.813 120.570 -0.105 0.000 2.286 454 I HA -0.031 4.145 4.170 0.009 0.000 0.245 454 I C 0.620 176.720 176.117 -0.028 0.000 1.104 454 I CA 1.809 63.060 61.300 -0.082 0.000 1.397 454 I CB -1.008 36.985 38.000 -0.012 0.000 1.072 454 I HN -0.129 nan 8.210 nan 0.000 0.417 455 T N -1.352 113.214 114.554 0.020 0.000 3.427 455 T HA 0.471 4.827 4.350 0.009 0.000 0.306 455 T C -1.625 173.074 174.700 -0.003 0.000 1.733 455 T CA -1.670 60.472 62.100 0.070 0.000 1.599 455 T CB 0.325 69.329 68.868 0.227 0.000 0.964 455 T HN 0.183 nan 8.240 nan 0.000 0.701 456 P HA -0.187 nan 4.420 nan 0.000 0.215 456 P C 1.240 178.591 177.300 0.086 0.000 1.157 456 P CA 1.316 64.315 63.100 -0.167 0.000 0.874 456 P CB 0.204 31.706 31.700 -0.330 0.000 0.790 457 N N 0.406 119.123 118.700 0.027 0.000 2.043 457 N HA -0.146 4.600 4.740 0.009 0.000 0.193 457 N C 1.709 177.217 175.510 -0.003 0.000 1.037 457 N CA 1.326 54.389 53.050 0.023 0.000 0.851 457 N CB -0.547 37.926 38.487 -0.022 0.000 1.027 457 N HN 0.249 nan 8.380 nan 0.000 0.422 458 K N 0.539 120.902 120.400 -0.062 0.000 2.097 458 K HA 0.047 4.373 4.320 0.009 0.000 0.205 458 K C 1.882 178.420 176.600 -0.102 0.000 1.050 458 K CA 0.639 56.816 56.287 -0.184 0.000 0.938 458 K CB -0.202 32.056 32.500 -0.403 0.000 0.718 458 K HN 0.205 nan 8.250 nan 0.000 0.442 459 M N 0.866 120.494 119.600 0.046 0.000 2.394 459 M HA -0.039 4.446 4.480 0.009 0.000 0.264 459 M C 1.829 178.268 176.300 0.232 0.000 1.073 459 M CA 1.118 56.506 55.300 0.147 0.000 1.111 459 M CB -0.551 32.215 32.600 0.276 0.000 1.401 459 M HN 0.048 nan 8.290 nan 0.000 0.448 460 K N 0.122 120.665 120.400 0.238 0.000 2.155 460 K HA -0.102 4.223 4.320 0.009 0.000 0.203 460 K C 1.800 178.419 176.600 0.032 0.000 1.052 460 K CA 0.871 57.285 56.287 0.211 0.000 0.948 460 K CB 0.242 32.867 32.500 0.208 0.000 0.728 460 K HN 0.367 nan 8.250 nan 0.000 0.448 461 E N -0.054 120.135 120.200 -0.018 0.000 2.046 461 E HA -0.151 4.205 4.350 0.009 0.000 0.190 461 E C 1.947 178.487 176.600 -0.102 0.000 0.982 461 E CA 0.909 57.263 56.400 -0.077 0.000 0.800 461 E CB -0.034 29.587 29.700 -0.131 0.000 0.756 461 E HN 0.311 nan 8.360 nan 0.000 0.449 462 A N 1.416 124.153 122.820 -0.139 0.000 1.865 462 A HA -0.218 4.108 4.320 0.009 0.000 0.217 462 A C 2.183 179.738 177.584 -0.049 0.000 1.191 462 A CA 1.275 53.213 52.037 -0.164 0.000 0.623 462 A CB -0.807 18.036 19.000 -0.261 0.000 0.826 462 A HN 0.241 nan 8.150 nan 0.000 0.444 463 L N -0.148 121.034 121.223 -0.069 0.000 2.064 463 L HA -0.297 4.048 4.340 0.009 0.000 0.216 463 L C 2.630 179.462 176.870 -0.063 0.000 1.077 463 L CA 2.780 57.539 54.840 -0.136 0.000 0.766 463 L CB -0.570 41.206 42.059 -0.471 0.000 0.890 463 L HN 0.675 nan 8.230 nan 0.000 0.435 464 Q N -1.492 118.269 119.800 -0.065 0.000 2.123 464 Q HA -0.220 4.125 4.340 0.009 0.000 0.199 464 Q C 2.332 178.331 176.000 -0.001 0.000 0.966 464 Q CA 1.536 57.319 55.803 -0.034 0.000 0.845 464 Q CB -0.157 28.557 28.738 -0.039 0.000 0.907 464 Q HN 0.615 nan 8.270 nan 0.000 0.439 465 M N 0.151 119.748 119.600 -0.005 0.000 2.159 465 M HA -0.150 4.335 4.480 0.009 0.000 0.263 465 M C 1.527 177.858 176.300 0.052 0.000 1.063 465 M CA 1.299 56.611 55.300 0.020 0.000 1.110 465 M CB 0.091 32.689 32.600 -0.002 0.000 1.374 465 M HN 0.318 nan 8.290 nan 0.000 0.411 466 L N -0.369 120.897 121.223 0.073 0.000 2.465 466 L HA 0.030 4.375 4.340 0.009 0.000 0.224 466 L C 1.377 178.309 176.870 0.103 0.000 1.145 466 L CA 0.633 55.534 54.840 0.102 0.000 0.834 466 L CB -0.691 41.478 42.059 0.184 0.000 0.944 466 L HN 0.707 nan 8.230 nan 0.000 0.451 467 G N -0.133 108.707 108.800 0.067 0.000 2.136 467 G HA2 -0.206 3.760 3.960 0.009 0.000 0.242 467 G HA3 -0.206 3.760 3.960 0.009 0.000 0.242 467 G C 0.057 174.980 174.900 0.037 0.000 0.989 467 G CA -0.134 44.996 45.100 0.051 0.000 0.682 467 G HN 0.317 nan 8.290 nan 0.000 0.522 468 E N -0.412 119.816 120.200 0.047 0.000 2.212 468 E HA 0.485 4.840 4.350 0.009 0.000 0.270 468 E C 0.731 177.310 176.600 -0.035 0.000 0.956 468 E CA -0.828 55.591 56.400 0.031 0.000 0.825 468 E CB 1.278 31.068 29.700 0.150 0.000 1.167 468 E HN 0.122 nan 8.360 nan 0.000 0.400 469 K N 0.600 120.975 120.400 -0.043 0.000 2.348 469 K HA 0.037 4.362 4.320 0.009 0.000 0.194 469 K C -0.159 176.369 176.600 -0.119 0.000 1.052 469 K CA 0.510 56.754 56.287 -0.072 0.000 1.004 469 K CB 0.623 33.102 32.500 -0.034 0.000 0.873 469 K HN 0.419 nan 8.250 nan 0.000 0.523 470 E N -0.301 119.837 120.200 -0.103 0.000 2.340 470 E HA 0.363 4.719 4.350 0.009 0.000 0.273 470 E C -0.878 175.673 176.600 -0.082 0.000 0.891 470 E CA -0.807 55.537 56.400 -0.093 0.000 0.757 470 E CB 0.249 29.963 29.700 0.024 0.000 1.231 470 E HN -0.197 nan 8.360 nan 0.000 0.439 471 F N 1.134 121.100 119.950 0.027 0.000 2.384 471 F HA 0.351 4.883 4.527 0.010 0.000 0.338 471 F C 0.675 176.595 175.800 0.199 0.000 1.103 471 F CA -0.888 57.181 58.000 0.116 0.000 1.157 471 F CB 0.599 39.534 39.000 -0.109 0.000 1.167 471 F HN 0.213 nan 8.300 nan 0.000 0.529 472 L N 2.434 123.932 121.223 0.459 0.000 2.474 472 L HA 0.141 4.487 4.340 0.009 0.000 0.259 472 L C 1.046 177.959 176.870 0.071 0.000 1.232 472 L CA -0.429 54.501 54.840 0.148 0.000 0.821 472 L CB 0.251 42.300 42.059 -0.017 0.000 1.108 472 L HN 0.578 nan 8.230 nan 0.000 0.495 473 K N -0.489 119.929 120.400 0.031 0.000 2.323 473 K HA 0.123 4.449 4.320 0.009 0.000 0.197 473 K C 0.174 176.754 176.600 -0.034 0.000 1.043 473 K CA 0.507 56.801 56.287 0.012 0.000 0.997 473 K CB 0.270 32.784 32.500 0.024 0.000 0.807 473 K HN 0.514 nan 8.250 nan 0.000 0.497 474 E N -0.063 120.105 120.200 -0.053 0.000 2.299 474 E HA 0.342 4.698 4.350 0.009 0.000 0.265 474 E C -1.312 175.206 176.600 -0.137 0.000 0.911 474 E CA -0.823 55.534 56.400 -0.072 0.000 0.789 474 E CB 1.048 30.728 29.700 -0.034 0.000 1.246 474 E HN -0.183 nan 8.360 nan 0.000 0.427 475 L N 3.386 124.527 121.223 -0.137 0.000 2.283 475 L HA 0.395 4.740 4.340 0.009 0.000 0.281 475 L C -0.448 176.358 176.870 -0.106 0.000 1.033 475 L CA -0.013 54.716 54.840 -0.184 0.000 0.848 475 L CB 0.849 42.798 42.059 -0.183 0.000 1.226 475 L HN 0.344 nan 8.230 nan 0.000 0.429 476 K N 3.734 124.098 120.400 -0.060 0.000 2.207 476 K HA 0.467 4.792 4.320 0.009 0.000 0.255 476 K C -1.689 174.919 176.600 0.013 0.000 0.941 476 K CA -1.637 54.643 56.287 -0.011 0.000 0.825 476 K CB 1.868 34.390 32.500 0.036 0.000 1.119 476 K HN 0.085 nan 8.250 nan 0.000 0.430 477 P HA -0.174 nan 4.420 nan 0.000 0.214 477 P C -0.213 177.046 177.300 -0.069 0.000 1.163 477 P CA 1.452 64.492 63.100 -0.100 0.000 0.889 477 P CB 0.142 31.767 31.700 -0.125 0.000 0.790 478 Y N -0.941 119.417 120.300 0.097 0.000 2.631 478 Y HA 0.231 4.786 4.550 0.009 0.000 0.361 478 Y C 0.520 176.503 175.900 0.138 0.000 0.941 478 Y CA -0.755 57.427 58.100 0.137 0.000 1.327 478 Y CB -0.318 38.214 38.460 0.121 0.000 1.299 478 Y HN -0.133 nan 8.280 nan 0.000 0.578 479 S N 1.290 117.135 115.700 0.242 0.000 2.548 479 S HA 0.358 4.834 4.470 0.009 0.000 0.277 479 S C -0.467 174.181 174.600 0.080 0.000 1.315 479 S CA -0.806 57.498 58.200 0.174 0.000 1.050 479 S CB 0.739 64.071 63.200 0.221 0.000 0.918 479 S HN 0.377 nan 8.310 nan 0.000 0.497 480 K N 1.960 122.350 120.400 -0.016 0.000 6.692 480 K HA -0.137 4.189 4.320 0.009 0.000 0.775 480 K C -0.791 175.737 176.600 -0.120 0.000 2.128 480 K CA 0.693 56.850 56.287 -0.217 0.000 1.684 480 K CB -1.758 30.387 32.500 -0.591 0.000 1.997 480 K HN 1.011 nan 8.250 nan 0.000 0.306 481 N N 0.155 118.845 118.700 -0.017 0.000 2.322 481 N HA 0.013 4.758 4.740 0.009 0.000 0.194 481 N C -0.022 175.457 175.510 -0.051 0.000 1.126 481 N CA -0.039 53.109 53.050 0.163 0.000 0.845 481 N CB 1.027 39.567 38.487 0.088 0.000 0.976 481 N HN 0.521 nan 8.380 nan 0.000 0.475 482 T N -0.272 114.165 114.554 -0.195 0.000 3.395 482 T HA 0.323 4.678 4.350 0.009 0.000 0.330 482 T C -2.036 172.487 174.700 -0.296 0.000 1.076 482 T CA -0.593 61.395 62.100 -0.187 0.000 1.070 482 T CB 0.173 68.944 68.868 -0.162 0.000 1.119 482 T HN 0.052 nan 8.240 nan 0.000 0.462 483 Y N 2.827 123.129 120.300 0.003 0.000 2.387 483 Y HA 0.622 5.177 4.550 0.009 0.000 0.336 483 Y C 0.744 176.622 175.900 -0.037 0.000 1.067 483 Y CA -0.947 57.131 58.100 -0.036 0.000 1.114 483 Y CB 1.614 40.052 38.460 -0.037 0.000 1.208 483 Y HN 0.251 nan 8.280 nan 0.000 0.458 484 K N 4.688 125.147 120.400 0.098 0.000 2.527 484 K HA 0.375 4.701 4.320 0.009 0.000 0.240 484 K C -1.156 175.479 176.600 0.058 0.000 0.989 484 K CA -0.328 55.992 56.287 0.055 0.000 0.985 484 K CB 0.738 33.254 32.500 0.026 0.000 1.221 484 K HN 0.674 nan 8.250 nan 0.000 0.458 485 L N 1.444 122.677 121.223 0.016 0.000 2.461 485 L HA 0.198 4.543 4.340 0.009 0.000 0.272 485 L C 1.370 178.294 176.870 0.090 0.000 1.197 485 L CA -0.212 54.623 54.840 -0.009 0.000 0.836 485 L CB 0.317 42.255 42.059 -0.202 0.000 1.105 485 L HN 0.578 nan 8.230 nan 0.000 0.477 486 G N 1.331 110.193 108.800 0.103 0.000 2.630 486 G HA2 0.327 4.292 3.960 0.009 0.000 0.223 486 G HA3 0.327 4.292 3.960 0.009 0.000 0.223 486 G C -0.490 174.536 174.900 0.210 0.000 1.434 486 G CA -0.572 44.603 45.100 0.125 0.000 1.057 486 G HN 0.736 nan 8.290 nan 0.000 0.570 487 E N -0.479 119.788 120.200 0.111 0.000 2.349 487 E HA 0.377 4.733 4.350 0.009 0.000 0.262 487 E C -0.145 176.509 176.600 0.089 0.000 1.088 487 E CA -0.634 55.820 56.400 0.090 0.000 0.899 487 E CB 1.497 31.199 29.700 0.004 0.000 1.044 487 E HN 0.346 nan 8.360 nan 0.000 0.420 488 R N 0.994 121.547 120.500 0.088 0.000 2.531 488 R HA 0.210 4.555 4.340 0.009 0.000 0.273 488 R C -0.439 175.868 176.300 0.012 0.000 1.070 488 R CA -0.236 55.903 56.100 0.064 0.000 1.112 488 R CB 0.622 30.972 30.300 0.082 0.000 1.049 488 R HN 0.778 nan 8.270 nan 0.000 0.508 489 K N 1.817 122.212 120.400 -0.008 0.000 2.579 489 K HA 0.278 4.604 4.320 0.009 0.000 0.284 489 K C -1.362 175.208 176.600 -0.049 0.000 0.990 489 K CA -0.979 55.286 56.287 -0.037 0.000 0.880 489 K CB 0.911 33.376 32.500 -0.060 0.000 1.488 489 K HN 0.208 nan 8.250 nan 0.000 0.425 490 I N 2.901 123.439 120.570 -0.054 0.000 2.269 490 I HA 0.107 4.282 4.170 0.009 0.000 0.293 490 I C 1.207 177.252 176.117 -0.119 0.000 1.106 490 I CA -0.384 60.887 61.300 -0.048 0.000 1.248 490 I CB 0.343 38.332 38.000 -0.019 0.000 1.444 490 I HN 0.653 nan 8.210 nan 0.000 0.497 491 L N 5.158 126.268 121.223 -0.188 0.000 2.046 491 L HA -0.090 4.255 4.340 0.009 0.000 0.208 491 L C 0.343 176.828 176.870 -0.641 0.000 1.077 491 L CA 1.563 56.130 54.840 -0.454 0.000 0.747 491 L CB -0.257 41.449 42.059 -0.587 0.000 0.896 491 L HN 0.383 nan 8.230 nan 0.000 0.432 492 F N -0.392 119.519 119.950 -0.064 0.000 2.453 492 F HA 0.355 4.887 4.527 0.009 0.000 0.358 492 F C -2.103 173.677 175.800 -0.033 0.000 1.129 492 F CA -2.382 55.588 58.000 -0.051 0.000 1.200 492 F CB 0.203 39.164 39.000 -0.065 0.000 1.431 492 F HN -0.233 nan 8.300 nan 0.000 0.503 493 P HA -0.069 nan 4.420 nan 0.000 0.265 493 P C -0.309 177.033 177.300 0.069 0.000 1.187 493 P CA -0.177 62.950 63.100 0.045 0.000 0.766 493 P CB 0.726 32.431 31.700 0.010 0.000 0.820 494 K N 3.607 124.036 120.400 0.047 0.000 2.265 494 K HA 0.114 4.440 4.320 0.009 0.000 0.242 494 K C 0.215 176.829 176.600 0.025 0.000 1.137 494 K CA -0.441 55.871 56.287 0.042 0.000 1.082 494 K CB -0.282 32.237 32.500 0.031 0.000 1.731 494 K HN 0.305 nan 8.250 nan 0.000 0.392 495 R N 0.871 121.385 120.500 0.023 0.000 2.615 495 R HA 0.233 4.578 4.340 0.009 0.000 0.270 495 R C -0.434 175.865 176.300 -0.001 0.000 1.081 495 R CA -0.602 55.498 56.100 -0.001 0.000 1.154 495 R CB 0.696 30.985 30.300 -0.018 0.000 1.063 495 R HN 0.201 nan 8.270 nan 0.000 0.519 496 E N 1.783 121.974 120.200 -0.015 0.000 2.490 496 E HA 0.124 4.479 4.350 0.009 0.000 0.232 496 E C 0.314 176.897 176.600 -0.028 0.000 1.091 496 E CA -0.208 56.188 56.400 -0.007 0.000 1.050 496 E CB 1.066 30.763 29.700 -0.004 0.000 1.342 496 E HN 0.829 nan 8.360 nan 0.000 0.454 497 G N 0.000 108.770 108.800 -0.049 0.000 5.446 497 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 497 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 497 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 497 G HN 0.000 nan 8.290 nan 0.000 0.925