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 2zr2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDIKLIREN PELVKNDLIK RGELEKVKWV DEILKLDTEW RTKLKEINRL DATA SEQUENCE RHERNKIAVE IGKRRKKGEP VDELLAKSRE IVKRIGELEN EVEELKKKID DATA SEQUENCE YYLWRLPNIT HPSVPVGKDE NDNVPIRFWG KARVWKGHLE RFLEQSQGKM DATA SEQUENCE EYEILEWKPK LHVDLLEILG GADFARAAKV SGSRFYYLLN EIVILDLALI DATA SEQUENCE RFALDRLIEK GFTPVIPPYM VRRFVEEGST SFEDFEDVIY KVEDEDLYLI DATA SEQUENCE PTAEHPLAGM HANEILDGKD LPLLYVGVSP CFRKEAGTAG KDTKGIFRVH DATA SEQUENCE QFHKVEQFVY SRPEESWEWH EKIIRNAEEL FQELEIPYRV VNICTGDLGY DATA SEQUENCE VAAKKYDIEA WMPGQGKFRE VVSASNCTDW QARRLNIRFR DRTDEKPRYV DATA SEQUENCE HTLNSTAIAT SRAIVAILEN HQEEDGTVRI PKVLWKYTGF KEIVPVE 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 0.000 175.833 176.300 -0.779 0.000 1.140 1 M CA 0.000 54.490 55.300 -1.350 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 L N 3.142 124.101 121.223 -0.439 0.000 2.334 2 L HA 0.445 4.786 4.340 0.002 0.000 0.277 2 L C -0.252 176.499 176.870 -0.198 0.000 1.075 2 L CA 0.478 55.192 54.840 -0.210 0.000 0.804 2 L CB 1.179 43.200 42.059 -0.064 0.000 1.174 2 L HN 0.632 nan 8.230 nan 0.000 0.438 3 D N 1.944 122.264 120.400 -0.135 0.000 2.371 3 D HA -0.034 4.607 4.640 0.002 0.000 0.256 3 D C 1.172 177.445 176.300 -0.045 0.000 1.193 3 D CA 0.045 53.991 54.000 -0.090 0.000 0.881 3 D CB 0.626 41.403 40.800 -0.039 0.000 1.143 3 D HN 0.442 nan 8.370 nan 0.000 0.473 4 I N 4.426 124.969 120.570 -0.044 0.000 2.335 4 I HA -0.225 3.946 4.170 0.002 0.000 0.251 4 I C 1.813 177.935 176.117 0.009 0.000 1.129 4 I CA 1.651 62.936 61.300 -0.024 0.000 1.402 4 I CB -0.038 37.933 38.000 -0.048 0.000 1.069 4 I HN 0.431 nan 8.210 nan 0.000 0.424 5 K N -0.122 120.291 120.400 0.022 0.000 2.097 5 K HA -0.144 4.177 4.320 0.002 0.000 0.206 5 K C 2.166 178.786 176.600 0.033 0.000 1.049 5 K CA 1.471 57.781 56.287 0.039 0.000 0.933 5 K CB -0.325 32.205 32.500 0.050 0.000 0.717 5 K HN 0.388 nan 8.250 nan 0.000 0.442 6 L N 0.694 121.932 121.223 0.024 0.000 2.017 6 L HA -0.214 4.127 4.340 0.002 0.000 0.208 6 L C 1.958 178.841 176.870 0.022 0.000 1.073 6 L CA 1.310 56.164 54.840 0.024 0.000 0.745 6 L CB -0.145 41.925 42.059 0.017 0.000 0.894 6 L HN 0.145 nan 8.230 nan 0.000 0.432 7 I N -0.116 120.465 120.570 0.019 0.000 2.208 7 I HA -0.291 3.880 4.170 0.002 0.000 0.245 7 I C 2.650 178.784 176.117 0.028 0.000 1.097 7 I CA 1.400 62.714 61.300 0.023 0.000 1.363 7 I CB -0.495 37.521 38.000 0.026 0.000 1.051 7 I HN 0.161 nan 8.210 nan 0.000 0.413 8 R N 0.469 120.989 120.500 0.033 0.000 2.070 8 R HA -0.139 4.202 4.340 0.002 0.000 0.227 8 R C 2.211 178.531 176.300 0.034 0.000 1.147 8 R CA 1.716 57.840 56.100 0.039 0.000 0.924 8 R CB -0.580 29.750 30.300 0.050 0.000 0.827 8 R HN 0.414 nan 8.270 nan 0.000 0.431 9 E N 0.245 120.465 120.200 0.033 0.000 2.209 9 E HA -0.106 4.245 4.350 0.002 0.000 0.196 9 E C 0.370 176.984 176.600 0.023 0.000 0.993 9 E CA 0.771 57.189 56.400 0.029 0.000 0.819 9 E CB 0.030 29.749 29.700 0.031 0.000 0.745 9 E HN 0.286 nan 8.360 nan 0.000 0.477 10 N N -0.036 118.676 118.700 0.021 0.000 2.628 10 N HA 0.072 4.813 4.740 0.002 0.000 0.299 10 N C -2.156 173.361 175.510 0.011 0.000 1.834 10 N CA -0.612 52.447 53.050 0.015 0.000 0.871 10 N CB 1.199 39.694 38.487 0.014 0.000 1.377 10 N HN 0.043 nan 8.380 nan 0.000 0.493 11 P HA -0.187 nan 4.420 nan 0.000 0.216 11 P C 1.169 178.470 177.300 0.002 0.000 1.154 11 P CA 1.371 64.478 63.100 0.011 0.000 0.865 11 P CB 0.669 32.378 31.700 0.014 0.000 0.789 12 E N -0.121 120.078 120.200 -0.000 0.000 2.077 12 E HA -0.142 4.209 4.350 0.002 0.000 0.193 12 E C 2.144 178.735 176.600 -0.014 0.000 0.989 12 E CA 0.590 56.985 56.400 -0.008 0.000 0.800 12 E CB -1.327 28.369 29.700 -0.007 0.000 0.746 12 E HN 0.165 nan 8.360 nan 0.000 0.452 13 L N -0.247 120.969 121.223 -0.011 0.000 1.990 13 L HA -0.197 4.144 4.340 0.002 0.000 0.213 13 L C 2.458 179.315 176.870 -0.022 0.000 1.072 13 L CA 2.022 56.852 54.840 -0.017 0.000 0.755 13 L CB -0.470 41.584 42.059 -0.009 0.000 0.889 13 L HN 0.230 nan 8.230 nan 0.000 0.432 14 V N -1.354 118.551 119.914 -0.014 0.000 2.427 14 V HA -0.250 3.871 4.120 0.002 0.000 0.248 14 V C 2.453 178.527 176.094 -0.033 0.000 1.051 14 V CA 1.938 64.226 62.300 -0.019 0.000 1.048 14 V CB -0.515 31.306 31.823 -0.003 0.000 0.666 14 V HN 0.520 nan 8.190 nan 0.000 0.456 15 K N 0.554 120.937 120.400 -0.028 0.000 2.032 15 K HA -0.162 4.159 4.320 0.002 0.000 0.209 15 K C 2.141 178.712 176.600 -0.049 0.000 1.048 15 K CA 2.008 58.271 56.287 -0.039 0.000 0.927 15 K CB -0.395 32.089 32.500 -0.028 0.000 0.712 15 K HN 0.498 nan 8.250 nan 0.000 0.441 16 N N 1.198 119.872 118.700 -0.042 0.000 2.166 16 N HA -0.178 4.563 4.740 0.002 0.000 0.186 16 N C 1.442 176.917 175.510 -0.058 0.000 1.019 16 N CA 1.413 54.435 53.050 -0.047 0.000 0.856 16 N CB -0.356 38.106 38.487 -0.041 0.000 0.993 16 N HN 0.244 nan 8.380 nan 0.000 0.426 17 D N 0.453 120.817 120.400 -0.061 0.000 2.144 17 D HA -0.002 4.639 4.640 0.002 0.000 0.200 17 D C 2.114 178.358 176.300 -0.093 0.000 0.978 17 D CA 0.500 54.456 54.000 -0.074 0.000 0.833 17 D CB 0.029 40.788 40.800 -0.068 0.000 0.961 17 D HN 0.125 nan 8.370 nan 0.000 0.470 18 L N 0.011 121.176 121.223 -0.096 0.000 2.017 18 L HA -0.139 4.202 4.340 0.002 0.000 0.208 18 L C 2.469 179.273 176.870 -0.110 0.000 1.073 18 L CA 0.833 55.599 54.840 -0.124 0.000 0.745 18 L CB -0.360 41.621 42.059 -0.129 0.000 0.894 18 L HN 0.159 nan 8.230 nan 0.000 0.432 19 I N -0.226 120.292 120.570 -0.087 0.000 2.226 19 I HA -0.323 3.848 4.170 0.002 0.000 0.245 19 I C 2.665 178.740 176.117 -0.070 0.000 1.100 19 I CA 1.341 62.597 61.300 -0.073 0.000 1.374 19 I CB -0.342 37.624 38.000 -0.057 0.000 1.057 19 I HN 0.241 nan 8.210 nan 0.000 0.413 20 K N 1.235 121.592 120.400 -0.071 0.000 2.147 20 K HA -0.157 4.164 4.320 0.002 0.000 0.205 20 K C 2.160 178.713 176.600 -0.077 0.000 1.049 20 K CA 1.358 57.604 56.287 -0.068 0.000 0.936 20 K CB 0.011 32.470 32.500 -0.069 0.000 0.722 20 K HN 0.207 nan 8.250 nan 0.000 0.446 21 R N -0.856 119.586 120.500 -0.097 0.000 2.299 21 R HA 0.023 4.364 4.340 0.002 0.000 0.197 21 R C 0.743 176.985 176.300 -0.096 0.000 0.971 21 R CA 0.608 56.641 56.100 -0.113 0.000 1.030 21 R CB 0.229 30.430 30.300 -0.165 0.000 0.932 21 R HN 0.495 nan 8.270 nan 0.000 0.477 22 G N 1.529 110.279 108.800 -0.083 0.000 2.198 22 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 22 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 22 G C 0.027 174.881 174.900 -0.077 0.000 1.025 22 G CA 0.385 45.444 45.100 -0.068 0.000 0.769 22 G HN 0.342 nan 8.290 nan 0.000 0.507 23 E N 0.317 120.452 120.200 -0.108 0.000 2.368 23 E HA 0.416 4.767 4.350 0.002 0.000 0.283 23 E C 2.109 178.623 176.600 -0.143 0.000 1.476 23 E CA -0.588 55.733 56.400 -0.131 0.000 1.786 23 E CB -0.343 29.244 29.700 -0.188 0.000 1.518 23 E HN 0.220 nan 8.360 nan 0.000 0.456 24 L N 0.731 121.895 121.223 -0.100 0.000 2.197 24 L HA -0.246 4.095 4.340 0.002 0.000 0.215 24 L C 1.435 178.242 176.870 -0.104 0.000 1.095 24 L CA 1.799 56.586 54.840 -0.087 0.000 0.764 24 L CB -0.615 41.412 42.059 -0.054 0.000 0.897 24 L HN 0.492 nan 8.230 nan 0.000 0.436 25 E N -0.459 119.666 120.200 -0.126 0.000 2.033 25 E HA -0.175 4.176 4.350 0.002 0.000 0.189 25 E C 2.046 178.469 176.600 -0.294 0.000 0.979 25 E CA 0.751 57.070 56.400 -0.134 0.000 0.802 25 E CB -0.077 29.571 29.700 -0.086 0.000 0.763 25 E HN 0.405 nan 8.360 nan 0.000 0.449 26 K N 0.803 120.884 120.400 -0.532 0.000 2.280 26 K HA -0.100 4.221 4.320 0.002 0.000 0.202 26 K C 2.008 178.275 176.600 -0.555 0.000 1.047 26 K CA 0.732 56.393 56.287 -1.043 0.000 0.942 26 K CB -0.049 31.768 32.500 -1.139 0.000 0.739 26 K HN -0.015 nan 8.250 nan 0.000 0.457 27 V N 1.674 121.419 119.914 -0.283 0.000 2.453 27 V HA -0.322 3.799 4.120 0.002 0.000 0.252 27 V C 1.827 177.881 176.094 -0.066 0.000 1.068 27 V CA 1.828 64.044 62.300 -0.138 0.000 1.070 27 V CB -0.567 31.199 31.823 -0.096 0.000 0.664 27 V HN 0.324 nan 8.190 nan 0.000 0.461 28 K N -0.997 119.372 120.400 -0.052 0.000 2.147 28 K HA -0.170 4.151 4.320 0.002 0.000 0.205 28 K C 1.905 178.573 176.600 0.113 0.000 1.049 28 K CA 1.653 57.965 56.287 0.042 0.000 0.936 28 K CB -0.301 32.250 32.500 0.085 0.000 0.722 28 K HN 0.474 nan 8.250 nan 0.000 0.446 29 W N 0.892 122.081 121.300 -0.184 0.000 2.342 29 W HA -0.153 4.508 4.660 0.001 0.000 0.297 29 W C 1.959 178.326 176.519 -0.253 0.000 1.213 29 W CA 0.283 57.403 57.345 -0.376 0.000 1.251 29 W CB -1.247 27.984 29.460 -0.383 0.000 1.136 29 W HN -0.176 nan 8.180 nan 0.000 0.526 30 V N 0.884 120.855 119.914 0.095 0.000 2.252 30 V HA -0.341 3.780 4.120 0.002 0.000 0.249 30 V C 2.078 178.187 176.094 0.024 0.000 1.056 30 V CA 2.423 64.752 62.300 0.048 0.000 1.022 30 V CB -0.973 30.866 31.823 0.026 0.000 0.641 30 V HN 0.140 nan 8.190 nan 0.000 0.445 31 D N -0.683 119.729 120.400 0.019 0.000 2.117 31 D HA -0.178 4.463 4.640 0.002 0.000 0.198 31 D C 2.166 178.471 176.300 0.009 0.000 0.982 31 D CA 1.359 55.369 54.000 0.017 0.000 0.828 31 D CB -0.017 40.795 40.800 0.019 0.000 0.967 31 D HN 0.444 nan 8.370 nan 0.000 0.464 32 E N 1.435 121.625 120.200 -0.017 0.000 2.023 32 E HA -0.141 4.210 4.350 0.002 0.000 0.196 32 E C 2.241 178.827 176.600 -0.023 0.000 1.003 32 E CA 0.775 57.149 56.400 -0.043 0.000 0.809 32 E CB -0.454 29.150 29.700 -0.161 0.000 0.755 32 E HN 0.276 nan 8.360 nan 0.000 0.449 33 I N 0.199 120.734 120.570 -0.058 0.000 2.194 33 I HA -0.317 3.854 4.170 0.002 0.000 0.246 33 I C 2.427 178.566 176.117 0.038 0.000 1.093 33 I CA 0.961 62.272 61.300 0.018 0.000 1.355 33 I CB -0.336 37.682 38.000 0.029 0.000 1.046 33 I HN 0.142 nan 8.210 nan 0.000 0.413 34 L N 0.603 121.845 121.223 0.033 0.000 1.989 34 L HA -0.264 4.076 4.340 0.002 0.000 0.211 34 L C 2.709 179.615 176.870 0.060 0.000 1.071 34 L CA 1.650 56.518 54.840 0.046 0.000 0.749 34 L CB -0.576 41.506 42.059 0.038 0.000 0.890 34 L HN 0.229 nan 8.230 nan 0.000 0.431 35 K N 0.396 120.827 120.400 0.051 0.000 2.063 35 K HA -0.203 4.118 4.320 0.002 0.000 0.208 35 K C 2.095 178.743 176.600 0.080 0.000 1.048 35 K CA 1.480 57.802 56.287 0.059 0.000 0.928 35 K CB -0.089 32.439 32.500 0.047 0.000 0.713 35 K HN 0.249 nan 8.250 nan 0.000 0.442 36 L N 0.462 121.736 121.223 0.085 0.000 2.072 36 L HA -0.128 4.213 4.340 0.002 0.000 0.205 36 L C 2.264 179.229 176.870 0.158 0.000 1.079 36 L CA 1.444 56.350 54.840 0.109 0.000 0.752 36 L CB -0.458 41.659 42.059 0.096 0.000 0.906 36 L HN 0.269 nan 8.230 nan 0.000 0.436 37 D N -0.366 120.114 120.400 0.133 0.000 2.182 37 D HA -0.183 4.458 4.640 0.002 0.000 0.201 37 D C 1.921 178.397 176.300 0.292 0.000 0.986 37 D CA 1.746 55.865 54.000 0.199 0.000 0.847 37 D CB 0.237 41.104 40.800 0.112 0.000 0.942 37 D HN 0.284 nan 8.370 nan 0.000 0.467 38 T N -1.238 113.426 114.554 0.183 0.000 2.857 38 T HA -0.104 4.247 4.350 0.002 0.000 0.266 38 T C 1.787 176.567 174.700 0.133 0.000 1.048 38 T CA 1.002 63.187 62.100 0.142 0.000 1.139 38 T CB -0.383 68.540 68.868 0.092 0.000 0.874 38 T HN 0.277 nan 8.240 nan 0.000 0.455 39 E N 0.034 120.320 120.200 0.142 0.000 2.047 39 E HA -0.170 4.181 4.350 0.002 0.000 0.191 39 E C 1.973 178.661 176.600 0.146 0.000 0.987 39 E CA 1.065 57.536 56.400 0.118 0.000 0.799 39 E CB -0.273 29.496 29.700 0.114 0.000 0.752 39 E HN 0.639 nan 8.360 nan 0.000 0.449 40 W N 1.681 122.996 121.300 0.024 0.000 2.318 40 W HA -0.183 4.478 4.660 0.002 0.000 0.313 40 W C 2.207 178.738 176.519 0.021 0.000 1.221 40 W CA 2.020 59.380 57.345 0.024 0.000 1.266 40 W CB -0.131 29.348 29.460 0.031 0.000 1.150 40 W HN -0.045 nan 8.180 nan 0.000 0.496 41 R N -0.748 119.801 120.500 0.081 0.000 2.092 41 R HA -0.100 4.241 4.340 0.002 0.000 0.231 41 R C 2.170 178.369 176.300 -0.168 0.000 1.119 41 R CA 1.941 57.948 56.100 -0.155 0.000 0.970 41 R CB -0.797 29.553 30.300 0.083 0.000 0.864 41 R HN 0.173 nan 8.270 nan 0.000 0.440 42 T N 1.157 115.671 114.554 -0.067 0.000 2.701 42 T HA -0.091 4.260 4.350 0.002 0.000 0.263 42 T C 1.595 176.238 174.700 -0.095 0.000 1.040 42 T CA 1.113 63.178 62.100 -0.060 0.000 1.147 42 T CB -0.024 68.836 68.868 -0.013 0.000 0.865 42 T HN 0.254 nan 8.240 nan 0.000 0.426 43 K N 0.739 121.080 120.400 -0.098 0.000 2.152 43 K HA -0.055 4.266 4.320 0.002 0.000 0.206 43 K C 2.066 178.570 176.600 -0.161 0.000 1.048 43 K CA 0.776 57.002 56.287 -0.102 0.000 0.933 43 K CB -0.338 32.118 32.500 -0.072 0.000 0.721 43 K HN 0.160 nan 8.250 nan 0.000 0.447 44 L N 1.723 122.780 121.223 -0.278 0.000 2.056 44 L HA -0.145 4.195 4.340 0.002 0.000 0.207 44 L C 2.400 179.154 176.870 -0.194 0.000 1.078 44 L CA 1.724 56.375 54.840 -0.316 0.000 0.749 44 L CB -0.751 40.982 42.059 -0.543 0.000 0.901 44 L HN 0.072 nan 8.230 nan 0.000 0.433 45 K N -0.616 119.687 120.400 -0.162 0.000 2.026 45 K HA -0.171 4.150 4.320 0.002 0.000 0.208 45 K C 2.095 178.650 176.600 -0.074 0.000 1.048 45 K CA 1.167 57.392 56.287 -0.104 0.000 0.929 45 K CB -0.107 32.344 32.500 -0.081 0.000 0.713 45 K HN 0.075 nan 8.250 nan 0.000 0.439 46 E N 0.780 120.939 120.200 -0.069 0.000 2.065 46 E HA -0.226 4.125 4.350 0.002 0.000 0.201 46 E C 2.010 178.586 176.600 -0.040 0.000 1.016 46 E CA 1.744 58.117 56.400 -0.045 0.000 0.818 46 E CB -0.261 29.413 29.700 -0.042 0.000 0.749 46 E HN 0.430 nan 8.360 nan 0.000 0.453 47 I N 1.211 121.747 120.570 -0.057 0.000 2.208 47 I HA -0.309 3.862 4.170 0.002 0.000 0.245 47 I C 2.214 178.312 176.117 -0.033 0.000 1.097 47 I CA 1.030 62.302 61.300 -0.046 0.000 1.363 47 I CB -0.401 37.560 38.000 -0.064 0.000 1.051 47 I HN 0.145 nan 8.210 nan 0.000 0.413 48 N N 0.357 119.030 118.700 -0.045 0.000 2.142 48 N HA -0.184 4.557 4.740 0.002 0.000 0.186 48 N C 2.044 177.555 175.510 0.002 0.000 1.023 48 N CA 0.829 53.861 53.050 -0.031 0.000 0.852 48 N CB -0.134 38.319 38.487 -0.057 0.000 0.998 48 N HN 0.325 nan 8.380 nan 0.000 0.424 49 R N 1.473 121.970 120.500 -0.005 0.000 2.094 49 R HA -0.107 4.234 4.340 0.002 0.000 0.239 49 R C 2.333 178.659 176.300 0.043 0.000 1.137 49 R CA 1.136 57.249 56.100 0.022 0.000 0.943 49 R CB -0.412 29.890 30.300 0.003 0.000 0.850 49 R HN 0.186 nan 8.270 nan 0.000 0.433 50 L N 0.049 121.282 121.223 0.017 0.000 2.042 50 L HA -0.203 4.138 4.340 0.002 0.000 0.210 50 L C 2.812 179.695 176.870 0.023 0.000 1.076 50 L CA 1.551 56.399 54.840 0.014 0.000 0.749 50 L CB -0.377 41.681 42.059 -0.000 0.000 0.893 50 L HN 0.223 nan 8.230 nan 0.000 0.432 51 R N -1.261 119.257 120.500 0.031 0.000 2.083 51 R HA -0.216 4.124 4.340 0.002 0.000 0.237 51 R C 2.377 178.719 176.300 0.069 0.000 1.137 51 R CA 1.628 57.751 56.100 0.038 0.000 0.951 51 R CB -0.490 29.832 30.300 0.036 0.000 0.851 51 R HN 0.314 nan 8.270 nan 0.000 0.434 52 H N 0.540 119.600 119.070 -0.018 0.000 2.387 52 H HA -0.092 4.465 4.556 0.002 0.000 0.299 52 H C 1.899 177.219 175.328 -0.013 0.000 1.090 52 H CA 1.762 57.801 56.048 -0.015 0.000 1.332 52 H CB 0.081 29.834 29.762 -0.016 0.000 1.386 52 H HN 0.277 nan 8.280 nan 0.000 0.516 53 E N 0.184 120.395 120.200 0.018 0.000 2.150 53 E HA -0.192 4.159 4.350 0.002 0.000 0.193 53 E C 2.378 178.946 176.600 -0.055 0.000 0.985 53 E CA 0.603 56.983 56.400 -0.033 0.000 0.814 53 E CB -0.018 29.683 29.700 0.000 0.000 0.752 53 E HN 0.390 nan 8.360 nan 0.000 0.466 54 R N 0.225 120.704 120.500 -0.037 0.000 2.092 54 R HA -0.111 4.230 4.340 0.002 0.000 0.231 54 R C 1.681 177.948 176.300 -0.055 0.000 1.119 54 R CA 1.508 57.587 56.100 -0.035 0.000 0.970 54 R CB -0.063 30.227 30.300 -0.018 0.000 0.864 54 R HN 0.217 nan 8.270 nan 0.000 0.440 55 N N 1.020 119.669 118.700 -0.086 0.000 2.135 55 N HA -0.170 4.571 4.740 0.002 0.000 0.186 55 N C 1.542 176.979 175.510 -0.122 0.000 1.027 55 N CA 1.028 54.018 53.050 -0.101 0.000 0.849 55 N CB -0.316 38.097 38.487 -0.124 0.000 1.002 55 N HN 0.233 nan 8.380 nan 0.000 0.425 56 K N 1.005 121.297 120.400 -0.181 0.000 2.211 56 K HA -0.005 4.316 4.320 0.002 0.000 0.204 56 K C 1.606 178.156 176.600 -0.085 0.000 1.047 56 K CA 0.816 57.014 56.287 -0.149 0.000 0.935 56 K CB -0.009 32.387 32.500 -0.173 0.000 0.728 56 K HN 0.163 nan 8.250 nan 0.000 0.452 57 I N -0.211 120.317 120.570 -0.070 0.000 3.427 57 I HA -0.042 4.129 4.170 0.002 0.000 0.288 57 I C 2.074 178.168 176.117 -0.039 0.000 1.249 57 I CA 0.279 61.552 61.300 -0.046 0.000 1.421 57 I CB 0.108 38.086 38.000 -0.036 0.000 1.086 57 I HN 0.140 nan 8.210 nan 0.000 0.448 58 A N 0.425 123.218 122.820 -0.044 0.000 1.898 58 A HA -0.090 4.230 4.320 0.002 0.000 0.214 58 A C 2.372 179.937 177.584 -0.031 0.000 1.183 58 A CA 1.104 53.121 52.037 -0.034 0.000 0.622 58 A CB -0.686 18.294 19.000 -0.033 0.000 0.824 58 A HN 0.220 nan 8.150 nan 0.000 0.444 59 V N -0.288 119.602 119.914 -0.039 0.000 2.667 59 V HA -0.099 4.021 4.120 0.002 0.000 0.252 59 V C 2.189 178.266 176.094 -0.028 0.000 1.065 59 V CA 2.171 64.451 62.300 -0.033 0.000 1.083 59 V CB -0.380 31.419 31.823 -0.039 0.000 0.692 59 V HN 0.502 nan 8.190 nan 0.000 0.468 60 E N 0.046 120.227 120.200 -0.031 0.000 2.122 60 E HA 0.011 4.362 4.350 0.002 0.000 0.190 60 E C 2.087 178.675 176.600 -0.020 0.000 0.977 60 E CA 1.212 57.597 56.400 -0.025 0.000 0.820 60 E CB -0.102 29.581 29.700 -0.027 0.000 0.770 60 E HN 0.627 nan 8.360 nan 0.000 0.462 61 I N 0.304 120.862 120.570 -0.020 0.000 2.493 61 I HA -0.137 4.034 4.170 0.002 0.000 0.254 61 I C 2.172 178.281 176.117 -0.014 0.000 1.160 61 I CA 1.085 62.375 61.300 -0.016 0.000 1.445 61 I CB -0.234 37.757 38.000 -0.016 0.000 1.086 61 I HN 0.062 nan 8.210 nan 0.000 0.433 62 G N 0.210 109.001 108.800 -0.015 0.000 2.551 62 G HA2 -0.103 3.858 3.960 0.002 0.000 0.216 62 G HA3 -0.103 3.858 3.960 0.002 0.000 0.216 62 G C 1.743 176.636 174.900 -0.012 0.000 1.137 62 G CA 0.041 45.134 45.100 -0.013 0.000 0.798 62 G HN 0.124 nan 8.290 nan 0.000 0.536 63 K N 0.550 120.942 120.400 -0.013 0.000 2.116 63 K HA 0.086 4.407 4.320 0.002 0.000 0.203 63 K C 2.384 178.978 176.600 -0.010 0.000 1.052 63 K CA 0.259 56.539 56.287 -0.012 0.000 0.952 63 K CB -0.125 32.367 32.500 -0.013 0.000 0.729 63 K HN 0.200 nan 8.250 nan 0.000 0.446 64 R N 0.713 121.207 120.500 -0.010 0.000 2.316 64 R HA 0.003 4.343 4.340 0.002 0.000 0.202 64 R C 2.139 178.434 176.300 -0.008 0.000 1.029 64 R CA 0.165 56.260 56.100 -0.009 0.000 1.018 64 R CB 0.006 30.300 30.300 -0.009 0.000 0.888 64 R HN 0.052 nan 8.270 nan 0.000 0.471 65 R N 2.035 122.530 120.500 -0.008 0.000 2.081 65 R HA -0.115 4.226 4.340 0.002 0.000 0.235 65 R C 0.754 177.050 176.300 -0.006 0.000 1.131 65 R CA 1.592 57.688 56.100 -0.007 0.000 0.960 65 R CB 0.050 30.345 30.300 -0.008 0.000 0.856 65 R HN 0.082 nan 8.270 nan 0.000 0.436 66 K N 0.432 120.828 120.400 -0.007 0.000 2.504 66 K HA 0.058 4.379 4.320 0.002 0.000 0.199 66 K C 0.662 177.258 176.600 -0.005 0.000 1.028 66 K CA 0.131 56.415 56.287 -0.006 0.000 1.164 66 K CB 0.503 33.000 32.500 -0.006 0.000 0.877 66 K HN 0.071 nan 8.250 nan 0.000 0.508 67 K N -1.533 118.864 120.400 -0.006 0.000 1.961 67 K HA 0.239 4.560 4.320 0.002 0.000 0.247 67 K C 1.076 177.673 176.600 -0.005 0.000 0.976 67 K CA -0.373 55.911 56.287 -0.005 0.000 0.828 67 K CB 0.707 33.203 32.500 -0.006 0.000 1.585 67 K HN -0.058 nan 8.250 nan 0.000 0.537 68 G N 0.265 109.062 108.800 -0.005 0.000 2.479 68 G HA2 -0.220 3.741 3.960 0.002 0.000 0.220 68 G HA3 -0.220 3.741 3.960 0.002 0.000 0.220 68 G C 0.107 175.004 174.900 -0.005 0.000 1.115 68 G CA 1.277 46.374 45.100 -0.005 0.000 0.757 68 G HN 0.809 nan 8.290 nan 0.000 0.560 69 E N -0.475 119.722 120.200 -0.006 0.000 2.269 69 E HA -0.170 4.181 4.350 0.002 0.000 0.223 69 E C -1.809 174.787 176.600 -0.006 0.000 1.244 69 E CA 0.084 56.480 56.400 -0.006 0.000 0.713 69 E CB -0.589 29.107 29.700 -0.006 0.000 1.178 69 E HN 0.371 nan 8.360 nan 0.000 0.370 70 P HA 0.001 nan 4.420 nan 0.000 0.254 70 P C 0.979 178.275 177.300 -0.006 0.000 1.631 70 P CA 0.474 63.571 63.100 -0.006 0.000 0.861 70 P CB -0.001 31.696 31.700 -0.005 0.000 1.663 71 V N -4.012 115.897 119.914 -0.007 0.000 3.330 71 V HA -0.191 3.930 4.120 0.002 0.000 0.273 71 V C 1.072 177.161 176.094 -0.008 0.000 1.179 71 V CA 1.512 63.807 62.300 -0.008 0.000 1.174 71 V CB -1.130 30.688 31.823 -0.009 0.000 0.794 71 V HN 0.049 nan 8.190 nan 0.000 0.527 72 D N 0.873 121.269 120.400 -0.007 0.000 2.403 72 D HA -0.074 4.567 4.640 0.002 0.000 0.227 72 D C 1.980 178.276 176.300 -0.006 0.000 0.995 72 D CA 1.229 55.225 54.000 -0.006 0.000 0.928 72 D CB 0.085 40.882 40.800 -0.005 0.000 0.887 72 D HN 0.722 nan 8.370 nan 0.000 0.529 73 E N -0.593 119.603 120.200 -0.007 0.000 2.206 73 E HA 0.119 4.470 4.350 0.002 0.000 0.195 73 E C 2.132 178.728 176.600 -0.008 0.000 0.935 73 E CA -0.109 56.287 56.400 -0.006 0.000 0.875 73 E CB 0.203 29.899 29.700 -0.006 0.000 0.841 73 E HN 0.184 nan 8.360 nan 0.000 0.477 74 L N 1.299 122.516 121.223 -0.009 0.000 2.083 74 L HA -0.170 4.171 4.340 0.002 0.000 0.209 74 L C 2.493 179.356 176.870 -0.011 0.000 1.083 74 L CA 0.532 55.366 54.840 -0.011 0.000 0.752 74 L CB -0.341 41.710 42.059 -0.013 0.000 0.899 74 L HN 0.219 nan 8.230 nan 0.000 0.433 75 L N 0.286 121.503 121.223 -0.010 0.000 2.012 75 L HA -0.240 4.101 4.340 0.002 0.000 0.210 75 L C 2.843 179.708 176.870 -0.008 0.000 1.073 75 L CA 2.326 57.161 54.840 -0.009 0.000 0.748 75 L CB -1.263 40.792 42.059 -0.008 0.000 0.891 75 L HN 0.274 nan 8.230 nan 0.000 0.431 76 A N -1.014 121.802 122.820 -0.007 0.000 1.978 76 A HA -0.212 4.109 4.320 0.002 0.000 0.220 76 A C 2.309 179.889 177.584 -0.007 0.000 1.170 76 A CA 1.427 53.460 52.037 -0.006 0.000 0.636 76 A CB -0.306 18.691 19.000 -0.006 0.000 0.810 76 A HN 0.271 nan 8.150 nan 0.000 0.448 77 K N 0.342 120.738 120.400 -0.008 0.000 2.007 77 K HA -0.090 4.231 4.320 0.002 0.000 0.206 77 K C 2.466 179.061 176.600 -0.009 0.000 1.047 77 K CA 1.565 57.847 56.287 -0.008 0.000 0.937 77 K CB -0.706 31.788 32.500 -0.010 0.000 0.718 77 K HN 0.653 nan 8.250 nan 0.000 0.438 78 S N 1.243 116.937 115.700 -0.011 0.000 2.420 78 S HA -0.165 4.306 4.470 0.002 0.000 0.237 78 S C 1.987 176.581 174.600 -0.009 0.000 1.023 78 S CA 0.979 59.172 58.200 -0.012 0.000 0.991 78 S CB -0.148 63.044 63.200 -0.013 0.000 0.792 78 S HN 0.160 nan 8.310 nan 0.000 0.488 79 R N 1.325 121.820 120.500 -0.008 0.000 2.100 79 R HA 0.055 4.396 4.340 0.002 0.000 0.220 79 R C 1.686 177.982 176.300 -0.006 0.000 1.091 79 R CA 1.164 57.260 56.100 -0.007 0.000 0.986 79 R CB -0.464 29.832 30.300 -0.006 0.000 0.888 79 R HN 0.433 nan 8.270 nan 0.000 0.444 80 E N 0.850 121.046 120.200 -0.006 0.000 2.106 80 E HA -0.110 4.241 4.350 0.002 0.000 0.192 80 E C 2.154 178.751 176.600 -0.005 0.000 0.984 80 E CA 0.812 57.209 56.400 -0.005 0.000 0.806 80 E CB -0.205 29.492 29.700 -0.005 0.000 0.750 80 E HN 0.397 nan 8.360 nan 0.000 0.458 81 I N 1.163 121.729 120.570 -0.006 0.000 2.142 81 I HA -0.236 3.935 4.170 0.002 0.000 0.240 81 I C 2.595 178.709 176.117 -0.006 0.000 1.078 81 I CA 1.363 62.659 61.300 -0.006 0.000 1.343 81 I CB -0.497 37.498 38.000 -0.008 0.000 1.046 81 I HN 0.018 nan 8.210 nan 0.000 0.405 82 V N -0.859 119.051 119.914 -0.006 0.000 2.626 82 V HA -0.235 3.886 4.120 0.002 0.000 0.252 82 V C 2.382 178.473 176.094 -0.005 0.000 1.067 82 V CA 1.818 64.114 62.300 -0.005 0.000 1.081 82 V CB -0.854 30.966 31.823 -0.006 0.000 0.686 82 V HN 0.421 nan 8.190 nan 0.000 0.468 83 K N 0.652 121.050 120.400 -0.005 0.000 2.057 83 K HA -0.192 4.129 4.320 0.002 0.000 0.206 83 K C 2.466 179.064 176.600 -0.004 0.000 1.050 83 K CA 1.606 57.891 56.287 -0.004 0.000 0.935 83 K CB -0.165 32.333 32.500 -0.004 0.000 0.715 83 K HN 0.462 nan 8.250 nan 0.000 0.439 84 R N 0.967 121.464 120.500 -0.004 0.000 2.075 84 R HA 0.006 4.347 4.340 0.002 0.000 0.232 84 R C 2.143 178.439 176.300 -0.007 0.000 1.126 84 R CA 1.384 57.481 56.100 -0.005 0.000 0.963 84 R CB -0.298 29.998 30.300 -0.006 0.000 0.858 84 R HN 0.243 nan 8.270 nan 0.000 0.435 85 I N -0.096 120.470 120.570 -0.007 0.000 2.208 85 I HA -0.196 3.975 4.170 0.002 0.000 0.245 85 I C 2.294 178.406 176.117 -0.008 0.000 1.097 85 I CA 1.544 62.838 61.300 -0.009 0.000 1.363 85 I CB -0.661 37.334 38.000 -0.008 0.000 1.051 85 I HN 0.454 nan 8.210 nan 0.000 0.413 86 G N 0.452 109.250 108.800 -0.005 0.000 2.404 86 G HA2 -0.202 3.759 3.960 0.002 0.000 0.215 86 G HA3 -0.202 3.759 3.960 0.002 0.000 0.215 86 G C 1.504 176.403 174.900 -0.001 0.000 1.174 86 G CA 0.491 45.589 45.100 -0.002 0.000 0.780 86 G HN 0.412 nan 8.290 nan 0.000 0.537 87 E N 0.144 120.344 120.200 -0.001 0.000 2.051 87 E HA -0.063 4.288 4.350 0.002 0.000 0.192 87 E C 2.581 179.182 176.600 0.003 0.000 0.991 87 E CA 0.567 56.968 56.400 0.001 0.000 0.799 87 E CB -0.220 29.480 29.700 0.001 0.000 0.748 87 E HN 0.357 nan 8.360 nan 0.000 0.449 88 L N 1.097 122.319 121.223 -0.003 0.000 1.970 88 L HA -0.238 4.103 4.340 0.002 0.000 0.212 88 L C 2.463 179.332 176.870 -0.002 0.000 1.071 88 L CA 1.438 56.274 54.840 -0.007 0.000 0.751 88 L CB -0.422 41.625 42.059 -0.020 0.000 0.889 88 L HN 0.144 nan 8.230 nan 0.000 0.432 89 E N -0.041 120.157 120.200 -0.004 0.000 2.147 89 E HA -0.267 4.084 4.350 0.002 0.000 0.199 89 E C 1.874 178.488 176.600 0.023 0.000 1.005 89 E CA 1.597 57.999 56.400 0.004 0.000 0.810 89 E CB -0.219 29.483 29.700 0.003 0.000 0.736 89 E HN 0.579 nan 8.360 nan 0.000 0.460 90 N N 0.165 118.877 118.700 0.020 0.000 2.250 90 N HA -0.118 4.623 4.740 0.002 0.000 0.181 90 N C 1.562 177.095 175.510 0.039 0.000 1.017 90 N CA 0.574 53.639 53.050 0.026 0.000 0.866 90 N CB 0.061 38.556 38.487 0.014 0.000 0.985 90 N HN 0.231 nan 8.380 nan 0.000 0.429 91 E N 0.813 121.036 120.200 0.038 0.000 2.110 91 E HA -0.123 4.228 4.350 0.002 0.000 0.193 91 E C 2.055 178.715 176.600 0.100 0.000 0.988 91 E CA 0.807 57.239 56.400 0.053 0.000 0.804 91 E CB 0.007 29.731 29.700 0.040 0.000 0.745 91 E HN 0.136 nan 8.360 nan 0.000 0.458 92 V N 1.856 121.834 119.914 0.106 0.000 2.261 92 V HA -0.266 3.855 4.120 0.002 0.000 0.246 92 V C 2.144 178.399 176.094 0.269 0.000 1.047 92 V CA 2.012 64.436 62.300 0.207 0.000 1.015 92 V CB -0.511 31.362 31.823 0.084 0.000 0.642 92 V HN 0.232 nan 8.190 nan 0.000 0.446 93 E N -0.491 119.803 120.200 0.156 0.000 2.085 93 E HA -0.241 4.110 4.350 0.002 0.000 0.194 93 E C 2.347 178.994 176.600 0.079 0.000 0.994 93 E CA 1.225 57.695 56.400 0.117 0.000 0.801 93 E CB -0.157 29.583 29.700 0.066 0.000 0.743 93 E HN 0.494 nan 8.360 nan 0.000 0.453 94 E N 0.588 120.827 120.200 0.064 0.000 2.051 94 E HA -0.170 4.181 4.350 0.002 0.000 0.192 94 E C 2.127 178.747 176.600 0.034 0.000 0.991 94 E CA 0.631 57.049 56.400 0.030 0.000 0.799 94 E CB -0.190 29.523 29.700 0.021 0.000 0.748 94 E HN 0.125 nan 8.360 nan 0.000 0.449 95 L N 1.433 122.711 121.223 0.093 0.000 2.013 95 L HA -0.209 4.132 4.340 0.002 0.000 0.212 95 L C 2.179 179.039 176.870 -0.017 0.000 1.073 95 L CA 1.763 56.661 54.840 0.096 0.000 0.753 95 L CB -0.806 41.406 42.059 0.255 0.000 0.890 95 L HN 0.078 nan 8.230 nan 0.000 0.432 96 K N -0.756 119.622 120.400 -0.036 0.000 2.103 96 K HA -0.195 4.125 4.320 0.002 0.000 0.207 96 K C 2.052 178.591 176.600 -0.102 0.000 1.048 96 K CA 1.337 57.511 56.287 -0.187 0.000 0.930 96 K CB -0.112 32.346 32.500 -0.070 0.000 0.716 96 K HN 0.307 nan 8.250 nan 0.000 0.444 97 K N 0.914 121.284 120.400 -0.051 0.000 2.057 97 K HA -0.118 4.203 4.320 0.002 0.000 0.206 97 K C 1.990 178.549 176.600 -0.069 0.000 1.050 97 K CA 1.282 57.536 56.287 -0.054 0.000 0.935 97 K CB 0.012 32.481 32.500 -0.053 0.000 0.715 97 K HN 0.094 nan 8.250 nan 0.000 0.439 98 K N 0.721 121.065 120.400 -0.093 0.000 2.057 98 K HA -0.060 4.261 4.320 0.002 0.000 0.206 98 K C 2.133 178.662 176.600 -0.119 0.000 1.050 98 K CA 1.115 57.302 56.287 -0.168 0.000 0.935 98 K CB -0.120 32.310 32.500 -0.116 0.000 0.715 98 K HN 0.078 nan 8.250 nan 0.000 0.439 99 I N 1.595 122.148 120.570 -0.027 0.000 2.179 99 I HA -0.281 3.890 4.170 0.002 0.000 0.242 99 I C 1.718 177.870 176.117 0.059 0.000 1.088 99 I CA 1.259 62.582 61.300 0.038 0.000 1.357 99 I CB -0.259 37.676 38.000 -0.108 0.000 1.051 99 I HN 0.125 nan 8.210 nan 0.000 0.409 100 D N -0.099 120.316 120.400 0.026 0.000 2.178 100 D HA -0.221 4.419 4.640 0.002 0.000 0.202 100 D C 1.901 178.310 176.300 0.181 0.000 0.974 100 D CA 1.109 55.199 54.000 0.151 0.000 0.841 100 D CB -0.331 40.545 40.800 0.126 0.000 0.953 100 D HN 0.395 nan 8.370 nan 0.000 0.478 101 Y N 0.235 120.470 120.300 -0.109 0.000 2.193 101 Y HA -0.327 4.224 4.550 0.001 0.000 0.285 101 Y C 1.860 177.637 175.900 -0.205 0.000 1.166 101 Y CA 1.706 59.682 58.100 -0.206 0.000 1.181 101 Y CB -0.354 37.832 38.460 -0.457 0.000 0.976 101 Y HN 0.047 nan 8.280 nan 0.000 0.520 102 Y N -0.893 119.386 120.300 -0.035 0.000 2.231 102 Y HA -0.140 4.411 4.550 0.002 0.000 0.294 102 Y C 2.402 178.321 175.900 0.031 0.000 1.120 102 Y CA 0.748 58.712 58.100 -0.226 0.000 1.141 102 Y CB -0.344 37.952 38.460 -0.273 0.000 1.022 102 Y HN -0.003 nan 8.280 nan 0.000 0.523 103 L N -1.403 119.944 121.223 0.207 0.000 2.089 103 L HA -0.286 4.055 4.340 0.002 0.000 0.213 103 L C 1.626 178.463 176.870 -0.055 0.000 1.079 103 L CA 1.567 56.449 54.840 0.070 0.000 0.758 103 L CB -0.552 41.503 42.059 -0.007 0.000 0.891 103 L HN 0.439 nan 8.230 nan 0.000 0.433 104 W N -0.346 120.867 121.300 -0.145 0.000 3.047 104 W HA 0.012 4.672 4.660 0.002 0.000 0.250 104 W C 2.024 178.322 176.519 -0.369 0.000 1.314 104 W CA 0.185 57.353 57.345 -0.295 0.000 1.540 104 W CB 0.063 29.398 29.460 -0.207 0.000 1.127 104 W HN -0.022 nan 8.180 nan 0.000 0.679 105 R N -0.616 119.942 120.500 0.096 0.000 2.543 105 R HA 0.149 4.490 4.340 0.002 0.000 0.323 105 R C -0.325 176.308 176.300 0.555 0.000 1.002 105 R CA -0.393 55.851 56.100 0.240 0.000 1.106 105 R CB 0.204 30.675 30.300 0.287 0.000 1.280 105 R HN -0.178 nan 8.270 nan 0.000 0.549 106 L N 3.017 124.501 121.223 0.435 0.000 2.292 106 L HA 0.372 4.713 4.340 0.002 0.000 0.284 106 L C -2.045 175.021 176.870 0.328 0.000 1.065 106 L CA -2.687 52.358 54.840 0.342 0.000 0.806 106 L CB 0.945 43.159 42.059 0.259 0.000 1.175 106 L HN -0.076 nan 8.230 nan 0.000 0.431 107 P HA 0.030 nan 4.420 nan 0.000 0.272 107 P C -0.480 176.820 177.300 -0.000 0.000 1.230 107 P CA -0.486 62.470 63.100 -0.240 0.000 0.788 107 P CB 0.655 31.879 31.700 -0.793 0.000 0.949 108 N N 1.028 119.612 118.700 -0.194 0.000 2.453 108 N HA 0.051 4.792 4.740 0.002 0.000 0.253 108 N C -0.150 175.305 175.510 -0.091 0.000 1.252 108 N CA -0.141 52.860 53.050 -0.082 0.000 0.917 108 N CB -0.128 38.136 38.487 -0.372 0.000 1.117 108 N HN 0.177 nan 8.380 nan 0.000 0.442 109 I N 2.276 122.836 120.570 -0.016 0.000 2.517 109 I HA 0.005 4.176 4.170 0.002 0.000 0.285 109 I C 1.216 177.323 176.117 -0.017 0.000 1.106 109 I CA -0.109 61.177 61.300 -0.024 0.000 1.402 109 I CB -0.775 37.230 38.000 0.007 0.000 1.399 109 I HN 0.563 nan 8.210 nan 0.000 0.535 110 T N 4.046 118.575 114.554 -0.042 0.000 2.900 110 T HA 0.049 4.400 4.350 0.002 0.000 0.307 110 T C 0.236 174.954 174.700 0.030 0.000 1.065 110 T CA -0.333 61.758 62.100 -0.014 0.000 1.105 110 T CB 0.909 69.745 68.868 -0.053 0.000 0.979 110 T HN 0.565 nan 8.240 nan 0.000 0.544 111 H N 3.777 122.835 119.070 -0.020 0.000 2.610 111 H HA 0.185 4.742 4.556 0.001 0.000 0.336 111 H C -1.530 173.722 175.328 -0.128 0.000 1.087 111 H CA -2.088 53.900 56.048 -0.101 0.000 1.405 111 H CB 1.521 31.112 29.762 -0.286 0.000 1.460 111 H HN 0.445 nan 8.280 nan 0.000 0.538 112 P HA -0.208 nan 4.420 nan 0.000 0.219 112 P C 1.188 178.375 177.300 -0.188 0.000 1.144 112 P CA 1.629 64.509 63.100 -0.368 0.000 0.806 112 P CB 0.076 31.522 31.700 -0.424 0.000 0.771 113 S N -1.042 114.634 115.700 -0.041 0.000 2.603 113 S HA 0.045 4.516 4.470 0.002 0.000 0.220 113 S C 0.960 175.584 174.600 0.040 0.000 0.967 113 S CA -0.175 58.068 58.200 0.072 0.000 0.920 113 S CB -1.334 61.969 63.200 0.172 0.000 0.773 113 S HN 0.098 nan 8.310 nan 0.000 0.529 114 V N 1.039 120.966 119.914 0.022 0.000 2.470 114 V HA 0.510 4.631 4.120 0.002 0.000 0.276 114 V C -2.351 173.727 176.094 -0.026 0.000 1.040 114 V CA -2.394 59.900 62.300 -0.009 0.000 1.008 114 V CB 0.203 32.014 31.823 -0.020 0.000 0.990 114 V HN 0.139 nan 8.190 nan 0.000 0.477 115 P HA 0.241 nan 4.420 nan 0.000 0.275 115 P C -0.134 177.146 177.300 -0.034 0.000 1.228 115 P CA -0.160 62.923 63.100 -0.027 0.000 0.786 115 P CB 1.426 33.114 31.700 -0.019 0.000 0.927 116 V N 2.068 121.961 119.914 -0.035 0.000 2.775 116 V HA 0.600 4.721 4.120 0.002 0.000 0.299 116 V C 1.133 177.208 176.094 -0.032 0.000 1.062 116 V CA 0.813 63.090 62.300 -0.038 0.000 1.063 116 V CB 0.451 32.252 31.823 -0.037 0.000 0.994 116 V HN 1.025 nan 8.190 nan 0.000 0.483 117 G N 2.951 111.731 108.800 -0.033 0.000 2.442 117 G HA2 0.409 4.370 3.960 0.002 0.000 0.296 117 G HA3 0.409 4.370 3.960 0.002 0.000 0.296 117 G C -0.402 174.483 174.900 -0.026 0.000 1.564 117 G CA -0.393 44.691 45.100 -0.027 0.000 0.828 117 G HN 0.532 nan 8.290 nan 0.000 0.571 118 K N -0.218 120.170 120.400 -0.020 0.000 2.044 118 K HA 0.129 4.450 4.320 0.002 0.000 0.204 118 K C 0.960 177.552 176.600 -0.013 0.000 1.049 118 K CA 2.267 58.544 56.287 -0.016 0.000 0.945 118 K CB 0.133 32.626 32.500 -0.011 0.000 0.724 118 K HN 0.765 nan 8.250 nan 0.000 0.440 119 D N -2.250 118.144 120.400 -0.011 0.000 3.009 119 D HA -0.037 4.604 4.640 0.002 0.000 0.318 119 D C 0.216 176.511 176.300 -0.009 0.000 1.273 119 D CA -0.331 53.664 54.000 -0.008 0.000 1.001 119 D CB -0.085 40.714 40.800 -0.002 0.000 1.411 119 D HN 0.128 nan 8.370 nan 0.000 0.577 120 E N -0.056 120.141 120.200 -0.004 0.000 2.401 120 E HA -0.157 4.193 4.350 0.002 0.000 0.199 120 E C 0.742 177.341 176.600 -0.003 0.000 1.023 120 E CA 0.759 57.157 56.400 -0.004 0.000 0.859 120 E CB -0.469 29.233 29.700 0.003 0.000 0.780 120 E HN 0.191 nan 8.360 nan 0.000 0.523 121 N N 1.602 120.301 118.700 -0.002 0.000 2.188 121 N HA -0.105 4.636 4.740 0.002 0.000 0.184 121 N C 0.504 176.010 175.510 -0.006 0.000 1.018 121 N CA 1.445 54.495 53.050 -0.001 0.000 0.858 121 N CB -0.015 38.472 38.487 0.000 0.000 0.989 121 N HN 0.216 nan 8.380 nan 0.000 0.426 122 D N -0.480 119.914 120.400 -0.010 0.000 2.328 122 D HA 0.055 4.696 4.640 0.002 0.000 0.226 122 D C -0.403 175.887 176.300 -0.018 0.000 1.066 122 D CA 0.044 54.035 54.000 -0.014 0.000 0.861 122 D CB -0.184 40.607 40.800 -0.016 0.000 0.912 122 D HN 0.122 nan 8.370 nan 0.000 0.521 123 N N 0.436 119.125 118.700 -0.018 0.000 2.492 123 N HA 0.077 4.818 4.740 0.002 0.000 0.262 123 N C -0.607 174.885 175.510 -0.030 0.000 1.202 123 N CA 0.024 53.060 53.050 -0.023 0.000 0.926 123 N CB 1.183 39.657 38.487 -0.022 0.000 1.078 123 N HN -0.140 nan 8.380 nan 0.000 0.454 124 V N 4.759 124.655 119.914 -0.029 0.000 2.383 124 V HA 0.296 4.417 4.120 0.002 0.000 0.275 124 V C -2.044 174.006 176.094 -0.074 0.000 1.036 124 V CA -1.753 60.524 62.300 -0.037 0.000 0.889 124 V CB 1.439 33.250 31.823 -0.019 0.000 0.985 124 V HN 0.531 nan 8.190 nan 0.000 0.459 125 P HA 0.254 nan 4.420 nan 0.000 0.271 125 P C 0.611 177.783 177.300 -0.213 0.000 1.226 125 P CA 0.079 63.020 63.100 -0.264 0.000 0.765 125 P CB 0.444 32.000 31.700 -0.240 0.000 0.835 126 I N 0.861 121.270 120.570 -0.268 0.000 4.240 126 I HA 0.488 4.659 4.170 0.002 0.000 0.331 126 I C 0.274 176.273 176.117 -0.196 0.000 1.381 126 I CA -0.195 61.008 61.300 -0.161 0.000 1.136 126 I CB 0.423 38.362 38.000 -0.101 0.000 1.137 126 I HN 0.184 nan 8.210 nan 0.000 0.411 127 R N 0.891 121.149 120.500 -0.402 0.000 2.833 127 R HA 0.492 4.833 4.340 0.002 0.000 0.259 127 R C -2.321 173.651 176.300 -0.547 0.000 1.047 127 R CA -0.476 55.459 56.100 -0.275 0.000 0.916 127 R CB 1.259 31.479 30.300 -0.134 0.000 1.259 127 R HN 0.031 nan 8.270 nan 0.000 0.482 128 F N 1.632 121.557 119.950 -0.041 0.000 2.640 128 F HA 0.790 5.318 4.527 0.001 0.000 0.324 128 F C -0.878 174.879 175.800 -0.072 0.000 1.077 128 F CA -0.492 57.459 58.000 -0.083 0.000 0.965 128 F CB 1.972 40.913 39.000 -0.098 0.000 1.351 128 F HN 0.570 nan 8.300 nan 0.000 0.487 129 W N 0.267 121.443 121.300 -0.207 0.000 3.571 129 W HA 0.519 5.180 4.660 0.001 0.000 0.294 129 W C -0.405 175.989 176.519 -0.207 0.000 1.257 129 W CA -0.222 56.929 57.345 -0.324 0.000 1.206 129 W CB 1.651 30.686 29.460 -0.709 0.000 1.325 129 W HN 1.045 nan 8.180 nan 0.000 0.546 130 G N 3.156 111.173 108.800 -1.304 0.000 2.746 130 G HA2 -0.098 3.863 3.960 0.002 0.000 0.685 130 G HA3 -0.098 3.863 3.960 0.002 0.000 0.685 130 G C -1.379 173.270 174.900 -0.419 0.000 1.350 130 G CA -0.559 43.904 45.100 -1.061 0.000 0.837 130 G HN 0.727 nan 8.290 nan 0.000 0.564 131 K N 0.465 120.691 120.400 -0.289 0.000 2.316 131 K HA 0.687 5.008 4.320 0.002 0.000 0.267 131 K C 0.559 177.104 176.600 -0.093 0.000 1.025 131 K CA 0.027 56.221 56.287 -0.154 0.000 0.896 131 K CB 0.758 33.171 32.500 -0.146 0.000 1.124 131 K HN 1.301 nan 8.250 nan 0.000 0.451 132 A N 4.509 127.250 122.820 -0.132 0.000 2.388 132 A HA 0.342 4.663 4.320 0.002 0.000 0.257 132 A C -0.450 176.949 177.584 -0.309 0.000 1.095 132 A CA -0.458 51.405 52.037 -0.290 0.000 0.791 132 A CB 0.378 18.898 19.000 -0.799 0.000 1.029 132 A HN 0.841 nan 8.150 nan 0.000 0.489 133 R N 1.238 121.666 120.500 -0.120 0.000 2.229 133 R HA 0.499 4.840 4.340 0.002 0.000 0.328 133 R C -1.242 175.043 176.300 -0.025 0.000 1.009 133 R CA -0.331 55.728 56.100 -0.069 0.000 0.864 133 R CB 1.399 31.705 30.300 0.010 0.000 1.085 133 R HN 0.453 nan 8.270 nan 0.000 0.453 134 V N 3.180 123.000 119.914 -0.157 0.000 2.540 134 V HA 0.256 4.377 4.120 0.002 0.000 0.302 134 V C -0.519 175.624 176.094 0.082 0.000 1.035 134 V CA -1.114 61.147 62.300 -0.066 0.000 0.873 134 V CB 1.538 33.028 31.823 -0.556 0.000 0.992 134 V HN 0.705 nan 8.190 nan 0.000 0.428 135 W N 4.951 126.255 121.300 0.006 0.000 2.190 135 W HA 0.300 4.961 4.660 0.002 0.000 0.330 135 W C 1.664 178.126 176.519 -0.095 0.000 1.299 135 W CA -0.987 56.284 57.345 -0.124 0.000 1.215 135 W CB 1.010 30.345 29.460 -0.208 0.000 1.147 135 W HN 0.823 nan 8.180 nan 0.000 0.563 136 K N 2.866 122.968 120.400 -0.497 0.000 2.074 136 K HA -0.152 4.169 4.320 0.002 0.000 0.209 136 K C 1.795 177.949 176.600 -0.743 0.000 1.048 136 K CA 1.772 57.736 56.287 -0.539 0.000 0.926 136 K CB -0.981 31.229 32.500 -0.483 0.000 0.713 136 K HN 0.628 nan 8.250 nan 0.000 0.444 137 G N 0.515 108.330 108.800 -1.642 0.000 2.586 137 G HA2 -0.183 3.778 3.960 0.002 0.000 0.215 137 G HA3 -0.183 3.778 3.960 0.002 0.000 0.215 137 G C 0.722 175.373 174.900 -0.415 0.000 1.128 137 G CA 0.522 44.829 45.100 -1.321 0.000 0.774 137 G HN 0.404 nan 8.290 nan 0.000 0.543 138 H N -0.765 118.278 119.070 -0.046 0.000 2.755 138 H HA 0.222 4.779 4.556 0.001 0.000 0.273 138 H C 2.135 177.539 175.328 0.128 0.000 1.055 138 H CA -0.731 55.418 56.048 0.168 0.000 1.191 138 H CB 0.159 30.142 29.762 0.369 0.000 1.536 138 H HN 0.134 nan 8.280 nan 0.000 0.529 139 L N 1.208 122.496 121.223 0.109 0.000 2.051 139 L HA -0.232 4.109 4.340 0.002 0.000 0.214 139 L C 2.052 178.977 176.870 0.091 0.000 1.076 139 L CA 2.039 56.919 54.840 0.067 0.000 0.758 139 L CB -0.337 41.717 42.059 -0.008 0.000 0.890 139 L HN 0.324 nan 8.230 nan 0.000 0.433 140 E N -0.303 119.938 120.200 0.068 0.000 2.031 140 E HA -0.299 4.052 4.350 0.002 0.000 0.193 140 E C 2.343 178.980 176.600 0.062 0.000 0.994 140 E CA 1.374 57.802 56.400 0.047 0.000 0.800 140 E CB -0.119 29.600 29.700 0.032 0.000 0.752 140 E HN 0.383 nan 8.360 nan 0.000 0.447 141 R N -0.443 120.126 120.500 0.115 0.000 2.091 141 R HA -0.187 4.154 4.340 0.002 0.000 0.238 141 R C 2.295 178.674 176.300 0.132 0.000 1.136 141 R CA 1.686 57.862 56.100 0.125 0.000 0.959 141 R CB -0.457 29.936 30.300 0.155 0.000 0.856 141 R HN 0.254 nan 8.270 nan 0.000 0.437 142 F N 0.902 120.891 119.950 0.065 0.000 2.069 142 F HA -0.189 4.339 4.527 0.001 0.000 0.298 142 F C 1.721 177.427 175.800 -0.157 0.000 1.113 142 F CA 1.627 59.568 58.000 -0.097 0.000 1.214 142 F CB -0.276 38.467 39.000 -0.428 0.000 0.978 142 F HN -0.010 nan 8.300 nan 0.000 0.474 143 L N 0.099 121.154 121.223 -0.281 0.000 2.083 143 L HA -0.180 4.161 4.340 0.002 0.000 0.209 143 L C 2.621 179.330 176.870 -0.269 0.000 1.083 143 L CA 1.360 55.999 54.840 -0.335 0.000 0.752 143 L CB -0.830 41.157 42.059 -0.119 0.000 0.899 143 L HN 0.240 nan 8.230 nan 0.000 0.433 144 E N 0.539 120.653 120.200 -0.143 0.000 2.012 144 E HA -0.278 4.073 4.350 0.002 0.000 0.197 144 E C 2.091 178.641 176.600 -0.084 0.000 1.007 144 E CA 1.815 58.169 56.400 -0.078 0.000 0.816 144 E CB -0.062 29.630 29.700 -0.014 0.000 0.762 144 E HN 0.560 nan 8.360 nan 0.000 0.451 145 Q N -0.213 119.560 119.800 -0.045 0.000 2.297 145 Q HA -0.051 4.290 4.340 0.002 0.000 0.204 145 Q C 2.061 178.007 176.000 -0.090 0.000 0.962 145 Q CA 1.283 57.099 55.803 0.021 0.000 0.879 145 Q CB 0.092 29.006 28.738 0.293 0.000 0.947 145 Q HN 0.237 nan 8.270 nan 0.000 0.462 146 S N -0.704 114.797 115.700 -0.331 0.000 2.528 146 S HA -0.024 4.447 4.470 0.002 0.000 0.219 146 S C 0.780 174.973 174.600 -0.678 0.000 0.985 146 S CA 0.040 57.886 58.200 -0.589 0.000 0.914 146 S CB 0.268 62.799 63.200 -1.115 0.000 0.776 146 S HN 0.328 nan 8.310 nan 0.000 0.526 147 Q N -0.296 119.280 119.800 -0.374 0.000 2.406 147 Q HA -0.190 4.151 4.340 0.002 0.000 0.236 147 Q C 0.798 176.616 176.000 -0.304 0.000 0.799 147 Q CA 0.558 56.199 55.803 -0.269 0.000 1.286 147 Q CB -2.142 26.481 28.738 -0.192 0.000 1.615 147 Q HN 1.206 nan 8.270 nan 0.000 0.621 148 G N 0.206 108.786 108.800 -0.366 0.000 2.249 148 G HA2 -0.346 3.615 3.960 0.002 0.000 0.273 148 G HA3 -0.346 3.615 3.960 0.002 0.000 0.273 148 G C 0.335 175.078 174.900 -0.261 0.000 1.036 148 G CA 0.872 45.825 45.100 -0.244 0.000 0.824 148 G HN 0.401 nan 8.290 nan 0.000 0.504 149 K N -1.174 118.938 120.400 -0.479 0.000 2.414 149 K HA 0.399 4.720 4.320 0.002 0.000 0.204 149 K C 0.615 176.955 176.600 -0.433 0.000 1.026 149 K CA -0.108 55.910 56.287 -0.447 0.000 1.108 149 K CB 0.663 32.823 32.500 -0.567 0.000 0.855 149 K HN 0.478 nan 8.250 nan 0.000 0.517 150 M N 1.516 120.902 119.600 -0.357 0.000 2.259 150 M HA 0.216 4.697 4.480 0.002 0.000 0.304 150 M C -1.012 175.329 176.300 0.068 0.000 1.019 150 M CA -0.640 54.566 55.300 -0.157 0.000 0.922 150 M CB 1.906 34.417 32.600 -0.148 0.000 1.600 150 M HN -0.158 nan 8.290 nan 0.000 0.433 151 E N 3.086 123.296 120.200 0.017 0.000 2.436 151 E HA 0.214 4.565 4.350 0.002 0.000 0.262 151 E C -1.436 175.235 176.600 0.119 0.000 1.063 151 E CA 1.086 57.507 56.400 0.034 0.000 0.944 151 E CB 0.451 30.102 29.700 -0.082 0.000 0.950 151 E HN 0.500 nan 8.360 nan 0.000 0.444 152 Y N -1.308 118.879 120.300 -0.188 0.000 2.930 152 Y HA 0.540 5.091 4.550 0.002 0.000 0.336 152 Y C -1.609 174.134 175.900 -0.261 0.000 1.416 152 Y CA -1.237 56.677 58.100 -0.310 0.000 1.091 152 Y CB 1.036 39.138 38.460 -0.596 0.000 1.631 152 Y HN 0.472 nan 8.280 nan 0.000 0.436 153 E N 1.276 121.309 120.200 -0.277 0.000 2.363 153 E HA 0.497 4.848 4.350 0.002 0.000 0.281 153 E C -1.866 174.646 176.600 -0.147 0.000 0.953 153 E CA -1.003 55.220 56.400 -0.294 0.000 0.778 153 E CB 2.396 31.990 29.700 -0.177 0.000 1.220 153 E HN 0.603 nan 8.360 nan 0.000 0.431 154 I N 2.697 123.186 120.570 -0.134 0.000 2.472 154 I HA 0.306 4.477 4.170 0.002 0.000 0.290 154 I C 0.044 176.123 176.117 -0.063 0.000 1.016 154 I CA -0.714 60.545 61.300 -0.069 0.000 1.348 154 I CB 0.574 38.538 38.000 -0.060 0.000 1.417 154 I HN 0.618 nan 8.210 nan 0.000 0.521 155 L N 4.978 126.163 121.223 -0.064 0.000 2.307 155 L HA 0.330 4.671 4.340 0.002 0.000 0.284 155 L C 1.252 178.129 176.870 0.011 0.000 1.023 155 L CA -0.557 54.212 54.840 -0.118 0.000 0.810 155 L CB 1.755 43.552 42.059 -0.435 0.000 1.231 155 L HN 0.501 nan 8.230 nan 0.000 0.423 156 E N 2.305 122.567 120.200 0.104 0.000 2.285 156 E HA -0.032 4.319 4.350 0.002 0.000 0.194 156 E C -0.042 176.766 176.600 0.346 0.000 0.997 156 E CA 0.479 56.994 56.400 0.192 0.000 0.845 156 E CB 0.232 30.041 29.700 0.183 0.000 0.782 156 E HN 0.488 nan 8.360 nan 0.000 0.491 157 W N 1.054 122.472 121.300 0.195 0.000 2.436 157 W HA 0.527 5.188 4.660 0.001 0.000 0.347 157 W C 0.053 176.587 176.519 0.026 0.000 1.136 157 W CA -1.232 56.190 57.345 0.127 0.000 1.286 157 W CB 0.359 29.845 29.460 0.044 0.000 1.253 157 W HN -0.346 nan 8.180 nan 0.000 0.617 158 K N 4.581 124.928 120.400 -0.089 0.000 2.284 158 K HA 0.183 4.504 4.320 0.002 0.000 0.287 158 K C -1.958 174.398 176.600 -0.407 0.000 1.081 158 K CA -1.634 54.146 56.287 -0.844 0.000 0.910 158 K CB 0.514 32.387 32.500 -1.045 0.000 1.088 158 K HN 0.105 nan 8.250 nan 0.000 0.478 159 P HA -0.003 nan 4.420 nan 0.000 0.268 159 P C -1.047 176.168 177.300 -0.142 0.000 1.205 159 P CA 0.090 62.997 63.100 -0.322 0.000 0.771 159 P CB 0.826 32.280 31.700 -0.411 0.000 0.858 160 K N 2.065 122.477 120.400 0.019 0.000 2.107 160 K HA 0.384 4.705 4.320 0.002 0.000 0.251 160 K C 0.359 176.931 176.600 -0.046 0.000 1.012 160 K CA -0.837 55.435 56.287 -0.025 0.000 0.920 160 K CB 0.430 32.944 32.500 0.024 0.000 1.033 160 K HN 0.409 nan 8.250 nan 0.000 0.478 161 L N 2.879 124.059 121.223 -0.073 0.000 2.371 161 L HA 0.066 4.407 4.340 0.002 0.000 0.272 161 L C 2.149 178.980 176.870 -0.065 0.000 1.124 161 L CA -0.461 54.332 54.840 -0.078 0.000 0.816 161 L CB 0.586 42.573 42.059 -0.121 0.000 1.129 161 L HN 0.860 nan 8.230 nan 0.000 0.448 162 H N 2.773 121.805 119.070 -0.062 0.000 2.426 162 H HA -0.121 4.436 4.556 0.002 0.000 0.298 162 H C 1.461 176.796 175.328 0.012 0.000 1.107 162 H CA 1.997 58.038 56.048 -0.013 0.000 1.298 162 H CB -0.304 29.454 29.762 -0.006 0.000 1.377 162 H HN 0.458 nan 8.280 nan 0.000 0.519 163 V N 2.130 121.522 119.914 -0.870 0.000 2.407 163 V HA -0.229 3.892 4.120 0.002 0.000 0.248 163 V C 2.165 178.132 176.094 -0.212 0.000 1.055 163 V CA 2.019 63.959 62.300 -0.601 0.000 1.049 163 V CB -0.358 31.130 31.823 -0.558 0.000 0.662 163 V HN 0.401 nan 8.190 nan 0.000 0.455 164 D N 0.324 120.628 120.400 -0.161 0.000 2.103 164 D HA -0.060 4.581 4.640 0.002 0.000 0.199 164 D C 2.255 178.543 176.300 -0.020 0.000 0.978 164 D CA 0.983 54.942 54.000 -0.069 0.000 0.829 164 D CB -0.171 40.591 40.800 -0.062 0.000 0.981 164 D HN 0.344 nan 8.370 nan 0.000 0.464 165 L N 0.725 121.943 121.223 -0.008 0.000 2.012 165 L HA -0.178 4.163 4.340 0.002 0.000 0.210 165 L C 2.690 179.588 176.870 0.047 0.000 1.073 165 L CA 0.760 55.621 54.840 0.035 0.000 0.748 165 L CB -0.442 41.659 42.059 0.070 0.000 0.891 165 L HN 0.010 nan 8.230 nan 0.000 0.431 166 L N -0.725 120.534 121.223 0.060 0.000 2.081 166 L HA -0.251 4.090 4.340 0.002 0.000 0.212 166 L C 2.759 179.676 176.870 0.079 0.000 1.080 166 L CA 1.217 56.114 54.840 0.095 0.000 0.754 166 L CB -0.447 41.715 42.059 0.172 0.000 0.893 166 L HN 0.342 nan 8.230 nan 0.000 0.433 167 E N 0.136 120.379 120.200 0.071 0.000 2.046 167 E HA -0.203 4.148 4.350 0.002 0.000 0.190 167 E C 2.119 178.737 176.600 0.029 0.000 0.982 167 E CA 1.217 57.653 56.400 0.059 0.000 0.800 167 E CB -0.044 29.687 29.700 0.051 0.000 0.756 167 E HN 0.480 nan 8.360 nan 0.000 0.449 168 I N 0.290 120.871 120.570 0.019 0.000 2.676 168 I HA -0.178 3.993 4.170 0.002 0.000 0.259 168 I C 1.467 177.587 176.117 0.004 0.000 1.194 168 I CA 0.925 62.230 61.300 0.007 0.000 1.473 168 I CB -0.123 37.879 38.000 0.003 0.000 1.096 168 I HN 0.041 nan 8.210 nan 0.000 0.443 169 L N 2.093 123.323 121.223 0.012 0.000 2.509 169 L HA 0.342 4.682 4.340 0.002 0.000 0.222 169 L C 1.658 178.521 176.870 -0.011 0.000 1.123 169 L CA 1.142 55.982 54.840 0.001 0.000 0.856 169 L CB -1.021 41.048 42.059 0.016 0.000 0.985 169 L HN 0.538 nan 8.230 nan 0.000 0.456 170 G N -0.573 108.227 108.800 0.000 0.000 2.221 170 G HA2 -0.253 3.708 3.960 0.002 0.000 0.265 170 G HA3 -0.253 3.708 3.960 0.002 0.000 0.265 170 G C 0.931 175.827 174.900 -0.007 0.000 1.041 170 G CA 0.289 45.385 45.100 -0.007 0.000 0.807 170 G HN 0.573 nan 8.290 nan 0.000 0.502 171 G N -1.299 107.505 108.800 0.007 0.000 3.502 171 G HA2 0.772 4.733 3.960 0.002 0.000 0.267 171 G HA3 0.772 4.733 3.960 0.002 0.000 0.267 171 G C 0.309 175.211 174.900 0.003 0.000 1.090 171 G CA 1.303 46.409 45.100 0.010 0.000 0.795 171 G HN 1.826 nan 8.290 nan 0.000 0.535 172 A N -0.107 122.701 122.820 -0.019 0.000 2.599 172 A HA 0.583 4.903 4.320 0.002 0.000 0.294 172 A C -2.371 175.136 177.584 -0.129 0.000 1.055 172 A CA -0.571 51.396 52.037 -0.117 0.000 0.683 172 A CB 1.627 20.474 19.000 -0.254 0.000 1.278 172 A HN 0.003 nan 8.150 nan 0.000 0.412 173 D N 0.899 121.187 120.400 -0.188 0.000 2.542 173 D HA 0.560 5.201 4.640 0.002 0.000 0.252 173 D C -0.599 175.645 176.300 -0.094 0.000 1.222 173 D CA -0.237 53.708 54.000 -0.092 0.000 0.895 173 D CB 0.882 41.608 40.800 -0.125 0.000 1.207 173 D HN 0.261 nan 8.370 nan 0.000 0.558 174 F N 1.995 122.040 119.950 0.158 0.000 2.437 174 F HA 0.170 4.697 4.527 0.001 0.000 0.288 174 F C 2.501 178.402 175.800 0.167 0.000 1.085 174 F CA 0.499 58.615 58.000 0.195 0.000 1.430 174 F CB -0.066 39.020 39.000 0.143 0.000 1.120 174 F HN 0.502 nan 8.300 nan 0.000 0.556 175 A N 0.889 123.880 122.820 0.284 0.000 1.883 175 A HA -0.217 4.104 4.320 0.002 0.000 0.217 175 A C 2.259 179.932 177.584 0.149 0.000 1.186 175 A CA 1.825 53.970 52.037 0.181 0.000 0.624 175 A CB -0.707 18.362 19.000 0.114 0.000 0.822 175 A HN 0.299 nan 8.150 nan 0.000 0.444 176 R N -0.743 119.814 120.500 0.095 0.000 2.092 176 R HA -0.024 4.317 4.340 0.002 0.000 0.231 176 R C 2.447 178.896 176.300 0.248 0.000 1.119 176 R CA 1.044 57.178 56.100 0.057 0.000 0.970 176 R CB -0.453 29.740 30.300 -0.179 0.000 0.864 176 R HN 0.525 nan 8.270 nan 0.000 0.440 177 A N 1.376 124.445 122.820 0.415 0.000 1.933 177 A HA -0.096 4.224 4.320 0.002 0.000 0.218 177 A C 2.352 180.102 177.584 0.276 0.000 1.175 177 A CA 1.634 53.933 52.037 0.437 0.000 0.628 177 A CB -0.473 18.753 19.000 0.376 0.000 0.814 177 A HN 0.381 nan 8.150 nan 0.000 0.444 178 A N -0.275 122.707 122.820 0.270 0.000 1.969 178 A HA -0.118 4.203 4.320 0.002 0.000 0.218 178 A C 2.133 179.809 177.584 0.153 0.000 1.169 178 A CA 1.794 53.966 52.037 0.226 0.000 0.635 178 A CB -0.381 18.745 19.000 0.210 0.000 0.810 178 A HN 0.531 nan 8.150 nan 0.000 0.445 179 K N -0.207 120.272 120.400 0.132 0.000 2.001 179 K HA -0.078 4.243 4.320 0.002 0.000 0.208 179 K C 1.837 178.477 176.600 0.067 0.000 1.048 179 K CA 1.720 58.059 56.287 0.087 0.000 0.932 179 K CB -0.322 32.221 32.500 0.072 0.000 0.715 179 K HN 0.209 nan 8.250 nan 0.000 0.437 180 V N 0.451 120.416 119.914 0.084 0.000 2.453 180 V HA -0.141 3.980 4.120 0.002 0.000 0.247 180 V C 1.616 177.671 176.094 -0.064 0.000 1.048 180 V CA 2.061 64.383 62.300 0.037 0.000 1.049 180 V CB 0.269 32.163 31.823 0.119 0.000 0.672 180 V HN 0.392 nan 8.190 nan 0.000 0.457 181 S N -2.503 113.144 115.700 -0.088 0.000 2.691 181 S HA 0.559 5.030 4.470 0.002 0.000 0.258 181 S C 0.510 175.086 174.600 -0.041 0.000 1.078 181 S CA 0.469 58.504 58.200 -0.274 0.000 1.000 181 S CB 1.724 64.418 63.200 -0.844 0.000 0.942 181 S HN 0.857 nan 8.310 nan 0.000 0.521 182 G N 1.821 110.716 108.800 0.158 0.000 2.343 182 G HA2 0.102 4.063 3.960 0.002 0.000 0.562 182 G HA3 0.102 4.063 3.960 0.002 0.000 0.562 182 G C -0.457 174.685 174.900 0.404 0.000 1.269 182 G CA -0.478 44.782 45.100 0.267 0.000 1.011 182 G HN 0.758 nan 8.290 nan 0.000 0.498 183 S N -0.658 115.251 115.700 0.349 0.000 2.624 183 S HA 0.626 5.097 4.470 0.002 0.000 0.263 183 S C 1.010 175.808 174.600 0.331 0.000 1.287 183 S CA 0.842 59.227 58.200 0.310 0.000 0.990 183 S CB 1.033 64.356 63.200 0.204 0.000 0.950 183 S HN 1.636 nan 8.310 nan 0.000 0.561 184 R N -0.833 119.787 120.500 0.200 0.000 3.641 184 R HA -0.156 4.185 4.340 0.002 0.000 0.286 184 R C -1.197 175.061 176.300 -0.070 0.000 1.153 184 R CA 0.833 56.945 56.100 0.020 0.000 0.775 184 R CB -2.408 27.707 30.300 -0.308 0.000 1.215 184 R HN 0.635 nan 8.270 nan 0.000 0.474 185 F N -0.579 119.555 119.950 0.307 0.000 2.618 185 F HA 0.697 5.225 4.527 0.002 0.000 0.332 185 F C 0.339 176.240 175.800 0.168 0.000 1.061 185 F CA -0.781 57.285 58.000 0.111 0.000 0.974 185 F CB 1.488 40.500 39.000 0.021 0.000 1.310 185 F HN 0.044 nan 8.300 nan 0.000 0.491 186 Y N -1.505 118.937 120.300 0.237 0.000 2.741 186 Y HA 0.609 5.160 4.550 0.002 0.000 0.339 186 Y C -2.410 173.435 175.900 -0.092 0.000 1.226 186 Y CA -2.017 56.095 58.100 0.019 0.000 1.072 186 Y CB 0.806 39.181 38.460 -0.141 0.000 1.331 186 Y HN 0.428 nan 8.280 nan 0.000 0.453 187 Y N 1.691 122.004 120.300 0.022 0.000 2.350 187 Y HA 0.610 5.161 4.550 0.001 0.000 0.338 187 Y C -0.953 174.981 175.900 0.057 0.000 0.961 187 Y CA -0.905 57.210 58.100 0.025 0.000 1.100 187 Y CB 1.797 40.239 38.460 -0.031 0.000 1.179 187 Y HN 0.514 nan 8.280 nan 0.000 0.454 188 L N 4.822 126.203 121.223 0.264 0.000 2.307 188 L HA 0.566 4.907 4.340 0.002 0.000 0.282 188 L C -0.594 176.346 176.870 0.118 0.000 1.051 188 L CA -0.469 54.455 54.840 0.140 0.000 0.804 188 L CB 0.960 43.101 42.059 0.137 0.000 1.197 188 L HN 0.523 nan 8.230 nan 0.000 0.431 189 L N 3.180 124.443 121.223 0.067 0.000 2.327 189 L HA 0.601 4.942 4.340 0.002 0.000 0.258 189 L C 0.398 177.287 176.870 0.032 0.000 1.024 189 L CA -1.011 53.861 54.840 0.053 0.000 0.825 189 L CB 1.662 43.737 42.059 0.027 0.000 1.386 189 L HN 0.664 nan 8.230 nan 0.000 0.417 190 N N 1.471 120.186 118.700 0.024 0.000 1.161 190 N HA -0.272 4.469 4.740 0.002 0.000 0.111 190 N C 0.911 176.418 175.510 -0.005 0.000 0.779 190 N CA 1.705 54.752 53.050 -0.004 0.000 0.845 190 N CB -0.570 37.891 38.487 -0.043 0.000 1.034 190 N HN 0.900 nan 8.380 nan 0.000 0.629 191 E N 1.003 121.138 120.200 -0.108 0.000 2.396 191 E HA -0.126 4.225 4.350 0.002 0.000 0.200 191 E C 1.694 178.335 176.600 0.068 0.000 1.023 191 E CA 1.084 57.384 56.400 -0.167 0.000 0.857 191 E CB -0.196 29.037 29.700 -0.778 0.000 0.775 191 E HN 0.512 nan 8.360 nan 0.000 0.525 192 I N 1.156 121.759 120.570 0.055 0.000 2.617 192 I HA -0.124 4.047 4.170 0.002 0.000 0.256 192 I C 2.377 178.569 176.117 0.126 0.000 1.167 192 I CA 0.385 61.745 61.300 0.100 0.000 1.469 192 I CB -0.733 37.305 38.000 0.064 0.000 1.098 192 I HN -0.029 nan 8.210 nan 0.000 0.436 193 V N 0.923 120.910 119.914 0.121 0.000 2.358 193 V HA -0.205 3.916 4.120 0.002 0.000 0.246 193 V C 2.470 178.663 176.094 0.165 0.000 1.047 193 V CA 1.218 63.599 62.300 0.135 0.000 1.035 193 V CB -0.231 31.664 31.823 0.121 0.000 0.658 193 V HN 0.195 nan 8.190 nan 0.000 0.452 194 I N -0.271 120.425 120.570 0.209 0.000 2.252 194 I HA -0.154 4.017 4.170 0.002 0.000 0.245 194 I C 2.364 178.614 176.117 0.221 0.000 1.102 194 I CA 1.438 62.883 61.300 0.243 0.000 1.385 194 I CB -1.156 37.077 38.000 0.388 0.000 1.064 194 I HN 0.329 nan 8.210 nan 0.000 0.414 195 L N 1.205 122.597 121.223 0.282 0.000 2.046 195 L HA -0.211 4.129 4.340 0.002 0.000 0.208 195 L C 2.233 179.180 176.870 0.128 0.000 1.077 195 L CA 1.966 56.929 54.840 0.206 0.000 0.747 195 L CB -0.916 41.294 42.059 0.252 0.000 0.896 195 L HN 0.226 nan 8.230 nan 0.000 0.432 196 D N -0.442 120.041 120.400 0.137 0.000 2.092 196 D HA -0.218 4.423 4.640 0.002 0.000 0.193 196 D C 2.146 178.523 176.300 0.128 0.000 0.994 196 D CA 1.941 56.019 54.000 0.129 0.000 0.828 196 D CB -0.016 40.870 40.800 0.143 0.000 0.963 196 D HN 0.469 nan 8.370 nan 0.000 0.450 197 L N 0.539 121.839 121.223 0.128 0.000 2.093 197 L HA -0.107 4.234 4.340 0.002 0.000 0.208 197 L C 2.840 179.734 176.870 0.041 0.000 1.085 197 L CA 1.047 55.943 54.840 0.092 0.000 0.755 197 L CB -0.541 41.577 42.059 0.098 0.000 0.904 197 L HN -0.001 nan 8.230 nan 0.000 0.435 198 A N 0.245 123.087 122.820 0.036 0.000 1.978 198 A HA -0.153 4.168 4.320 0.002 0.000 0.220 198 A C 2.274 179.758 177.584 -0.166 0.000 1.170 198 A CA 1.415 53.423 52.037 -0.050 0.000 0.636 198 A CB -0.595 18.408 19.000 0.004 0.000 0.810 198 A HN 0.372 nan 8.150 nan 0.000 0.448 199 L N -0.908 120.285 121.223 -0.051 0.000 2.109 199 L HA -0.104 4.237 4.340 0.002 0.000 0.207 199 L C 2.412 179.265 176.870 -0.027 0.000 1.086 199 L CA 0.908 55.739 54.840 -0.015 0.000 0.760 199 L CB -0.385 41.689 42.059 0.025 0.000 0.910 199 L HN 0.361 nan 8.230 nan 0.000 0.437 200 I N -0.514 120.042 120.570 -0.023 0.000 2.179 200 I HA -0.288 3.883 4.170 0.002 0.000 0.242 200 I C 2.794 178.861 176.117 -0.082 0.000 1.088 200 I CA 0.973 62.252 61.300 -0.034 0.000 1.357 200 I CB -0.182 37.811 38.000 -0.013 0.000 1.051 200 I HN 0.191 nan 8.210 nan 0.000 0.409 201 R N 0.959 121.395 120.500 -0.107 0.000 2.096 201 R HA -0.211 4.130 4.340 0.002 0.000 0.235 201 R C 2.152 178.306 176.300 -0.242 0.000 1.127 201 R CA 1.592 57.619 56.100 -0.121 0.000 0.968 201 R CB -1.007 29.267 30.300 -0.043 0.000 0.861 201 R HN 0.318 nan 8.270 nan 0.000 0.440 202 F N 0.650 120.190 119.950 -0.684 0.000 2.102 202 F HA -0.057 4.471 4.527 0.001 0.000 0.298 202 F C 1.919 177.564 175.800 -0.259 0.000 1.105 202 F CA 1.606 59.219 58.000 -0.645 0.000 1.239 202 F CB -0.989 37.612 39.000 -0.665 0.000 0.991 202 F HN 0.094 nan 8.300 nan 0.000 0.474 203 A N 0.827 123.374 122.820 -0.456 0.000 1.883 203 A HA -0.143 4.178 4.320 0.002 0.000 0.217 203 A C 2.181 179.578 177.584 -0.312 0.000 1.186 203 A CA 1.708 53.461 52.037 -0.474 0.000 0.624 203 A CB -1.216 17.625 19.000 -0.265 0.000 0.822 203 A HN 0.420 nan 8.150 nan 0.000 0.444 204 L N 0.432 121.547 121.223 -0.180 0.000 1.990 204 L HA -0.207 4.134 4.340 0.002 0.000 0.213 204 L C 2.041 178.867 176.870 -0.073 0.000 1.072 204 L CA 2.253 57.039 54.840 -0.091 0.000 0.755 204 L CB -1.540 40.501 42.059 -0.029 0.000 0.889 204 L HN 0.400 nan 8.230 nan 0.000 0.432 205 D N -0.991 119.376 120.400 -0.055 0.000 2.104 205 D HA -0.190 4.451 4.640 0.002 0.000 0.194 205 D C 2.340 178.609 176.300 -0.051 0.000 0.994 205 D CA 0.949 54.955 54.000 0.009 0.000 0.830 205 D CB -0.053 40.828 40.800 0.134 0.000 0.959 205 D HN 0.053 nan 8.370 nan 0.000 0.452 206 R N 0.260 120.650 120.500 -0.183 0.000 2.083 206 R HA -0.019 4.322 4.340 0.002 0.000 0.237 206 R C 2.213 178.424 176.300 -0.148 0.000 1.137 206 R CA 0.457 56.440 56.100 -0.196 0.000 0.951 206 R CB -0.771 29.298 30.300 -0.384 0.000 0.851 206 R HN 0.174 nan 8.270 nan 0.000 0.434 207 L N 0.128 121.231 121.223 -0.199 0.000 2.141 207 L HA -0.081 4.260 4.340 0.002 0.000 0.209 207 L C 2.146 179.033 176.870 0.027 0.000 1.094 207 L CA 1.520 56.231 54.840 -0.216 0.000 0.763 207 L CB -0.766 41.075 42.059 -0.364 0.000 0.908 207 L HN 0.236 nan 8.230 nan 0.000 0.437 208 I N -0.142 120.454 120.570 0.043 0.000 2.226 208 I HA -0.292 3.879 4.170 0.002 0.000 0.245 208 I C 2.331 178.513 176.117 0.107 0.000 1.100 208 I CA 1.046 62.410 61.300 0.105 0.000 1.374 208 I CB -0.159 37.885 38.000 0.074 0.000 1.057 208 I HN 0.308 nan 8.210 nan 0.000 0.413 209 E N 0.988 121.229 120.200 0.069 0.000 2.160 209 E HA -0.229 4.122 4.350 0.002 0.000 0.195 209 E C 1.542 178.203 176.600 0.102 0.000 0.991 209 E CA 0.989 57.431 56.400 0.069 0.000 0.810 209 E CB -0.119 29.608 29.700 0.044 0.000 0.742 209 E HN 0.474 nan 8.360 nan 0.000 0.466 210 K N -0.188 120.301 120.400 0.148 0.000 2.476 210 K HA 0.082 4.403 4.320 0.002 0.000 0.196 210 K C 0.731 177.525 176.600 0.323 0.000 1.025 210 K CA 0.487 56.918 56.287 0.239 0.000 1.138 210 K CB 0.639 33.306 32.500 0.278 0.000 0.860 210 K HN 0.246 nan 8.250 nan 0.000 0.515 211 G N 1.601 110.544 108.800 0.238 0.000 2.137 211 G HA2 -0.252 3.709 3.960 0.002 0.000 0.237 211 G HA3 -0.252 3.709 3.960 0.002 0.000 0.237 211 G C -0.236 174.713 174.900 0.080 0.000 1.002 211 G CA -0.385 44.796 45.100 0.134 0.000 0.702 211 G HN 0.171 nan 8.290 nan 0.000 0.515 212 F N 1.199 121.153 119.950 0.007 0.000 2.384 212 F HA 0.579 5.107 4.527 0.002 0.000 0.338 212 F C 1.257 177.063 175.800 0.009 0.000 1.103 212 F CA -0.112 57.882 58.000 -0.010 0.000 1.157 212 F CB 1.528 40.542 39.000 0.022 0.000 1.167 212 F HN 0.130 nan 8.300 nan 0.000 0.529 213 T N 4.095 118.711 114.554 0.105 0.000 2.780 213 T HA 0.391 4.742 4.350 0.002 0.000 0.294 213 T C -2.595 172.252 174.700 0.245 0.000 0.949 213 T CA -2.106 60.077 62.100 0.138 0.000 1.074 213 T CB 0.906 69.828 68.868 0.089 0.000 0.910 213 T HN 0.303 nan 8.240 nan 0.000 0.501 214 P HA 0.342 nan 4.420 nan 0.000 0.276 214 P C -0.669 176.723 177.300 0.153 0.000 1.230 214 P CA -0.382 62.816 63.100 0.163 0.000 0.776 214 P CB 1.313 33.078 31.700 0.108 0.000 0.888 215 V N 3.951 123.945 119.914 0.133 0.000 3.012 215 V HA 0.545 4.666 4.120 0.002 0.000 0.307 215 V C -1.351 174.777 176.094 0.056 0.000 1.166 215 V CA -1.072 61.277 62.300 0.082 0.000 0.974 215 V CB 2.115 33.967 31.823 0.049 0.000 1.040 215 V HN 0.342 nan 8.190 nan 0.000 0.428 216 I N 7.768 128.360 120.570 0.038 0.000 2.382 216 I HA 0.515 4.686 4.170 0.002 0.000 0.285 216 I C -2.059 174.064 176.117 0.011 0.000 1.007 216 I CA -1.445 59.888 61.300 0.056 0.000 1.142 216 I CB 2.128 40.156 38.000 0.045 0.000 1.289 216 I HN 0.673 nan 8.210 nan 0.000 0.453 217 P HA 0.570 nan 4.420 nan 0.000 0.304 217 P C -2.829 174.434 177.300 -0.062 0.000 1.310 217 P CA -2.060 61.032 63.100 -0.014 0.000 0.796 217 P CB 0.276 31.977 31.700 0.002 0.000 1.297 218 P HA 0.207 nan 4.420 nan 0.000 0.275 218 P C 0.047 177.404 177.300 0.095 0.000 1.227 218 P CA 0.149 63.180 63.100 -0.115 0.000 0.781 218 P CB 0.122 31.783 31.700 -0.066 0.000 0.906 219 Y N 0.608 120.913 120.300 0.009 0.000 2.511 219 Y HA 0.196 4.747 4.550 0.001 0.000 0.279 219 Y C 0.901 176.812 175.900 0.017 0.000 1.157 219 Y CA -0.159 57.968 58.100 0.045 0.000 1.300 219 Y CB 0.257 38.769 38.460 0.086 0.000 1.052 219 Y HN 0.188 nan 8.280 nan 0.000 0.529 220 M N 1.016 120.690 119.600 0.124 0.000 2.326 220 M HA 0.480 4.961 4.480 0.002 0.000 0.306 220 M C -1.001 175.341 176.300 0.071 0.000 1.054 220 M CA -0.906 54.439 55.300 0.074 0.000 0.922 220 M CB 2.570 35.179 32.600 0.015 0.000 1.632 220 M HN -0.181 nan 8.290 nan 0.000 0.436 221 V N -0.250 119.733 119.914 0.114 0.000 3.102 221 V HA 0.686 4.807 4.120 0.002 0.000 0.312 221 V C -0.450 175.736 176.094 0.153 0.000 1.135 221 V CA -1.260 61.081 62.300 0.068 0.000 1.022 221 V CB 1.965 33.784 31.823 -0.007 0.000 1.056 221 V HN 0.860 nan 8.190 nan 0.000 0.436 222 R N 0.469 120.998 120.500 0.048 0.000 2.641 222 R HA 0.337 4.678 4.340 0.002 0.000 0.269 222 R C 1.419 177.733 176.300 0.023 0.000 1.074 222 R CA -0.231 55.954 56.100 0.142 0.000 1.133 222 R CB 0.627 31.046 30.300 0.198 0.000 1.029 222 R HN 0.821 nan 8.270 nan 0.000 0.488 223 R N 1.658 122.218 120.500 0.100 0.000 2.119 223 R HA -0.230 4.111 4.340 0.002 0.000 0.246 223 R C 2.115 178.349 176.300 -0.111 0.000 1.146 223 R CA 2.328 58.243 56.100 -0.307 0.000 0.962 223 R CB -0.331 29.838 30.300 -0.217 0.000 0.863 223 R HN 0.688 nan 8.270 nan 0.000 0.442 224 F N 0.046 119.973 119.950 -0.038 0.000 2.161 224 F HA -0.178 4.350 4.527 0.002 0.000 0.300 224 F C 1.980 177.818 175.800 0.064 0.000 1.089 224 F CA 1.189 59.195 58.000 0.009 0.000 1.282 224 F CB -1.051 37.957 39.000 0.015 0.000 1.010 224 F HN -0.079 nan 8.300 nan 0.000 0.485 225 V N 0.331 119.679 119.914 -0.942 0.000 2.515 225 V HA -0.153 3.968 4.120 0.002 0.000 0.250 225 V C 2.258 178.206 176.094 -0.244 0.000 1.058 225 V CA 2.135 64.071 62.300 -0.606 0.000 1.064 225 V CB -0.505 30.934 31.823 -0.640 0.000 0.675 225 V HN 0.382 nan 8.190 nan 0.000 0.461 226 E N 0.878 120.969 120.200 -0.180 0.000 2.047 226 E HA -0.172 4.179 4.350 0.002 0.000 0.191 226 E C 2.238 178.839 176.600 0.002 0.000 0.987 226 E CA 1.877 58.188 56.400 -0.149 0.000 0.799 226 E CB -0.420 29.194 29.700 -0.144 0.000 0.752 226 E HN 0.826 nan 8.360 nan 0.000 0.449 227 E N -0.172 120.193 120.200 0.275 0.000 2.333 227 E HA -0.100 4.251 4.350 0.002 0.000 0.198 227 E C 1.807 178.701 176.600 0.490 0.000 1.007 227 E CA 0.824 57.547 56.400 0.537 0.000 0.845 227 E CB -0.101 29.871 29.700 0.453 0.000 0.766 227 E HN 0.242 nan 8.360 nan 0.000 0.507 228 G N -0.042 108.930 108.800 0.287 0.000 2.838 228 G HA2 -0.077 3.884 3.960 0.002 0.000 0.210 228 G HA3 -0.077 3.884 3.960 0.002 0.000 0.210 228 G C 1.457 176.433 174.900 0.127 0.000 1.153 228 G CA 0.053 45.295 45.100 0.238 0.000 0.778 228 G HN 0.101 nan 8.290 nan 0.000 0.539 229 S N -0.367 115.332 115.700 -0.001 0.000 2.497 229 S HA 0.181 4.652 4.470 0.002 0.000 0.221 229 S C 0.945 175.556 174.600 0.018 0.000 1.037 229 S CA 0.639 58.781 58.200 -0.097 0.000 0.920 229 S CB 0.549 63.380 63.200 -0.614 0.000 0.800 229 S HN 0.483 nan 8.310 nan 0.000 0.505 230 T N 0.563 115.157 114.554 0.066 0.000 2.696 230 T HA 0.543 4.893 4.350 0.002 0.000 0.291 230 T C -0.423 174.453 174.700 0.292 0.000 1.095 230 T CA -0.863 61.316 62.100 0.132 0.000 1.026 230 T CB 1.248 70.111 68.868 -0.009 0.000 1.390 230 T HN 0.136 nan 8.240 nan 0.000 0.513 231 S N -0.397 115.406 115.700 0.172 0.000 2.601 231 S HA 0.403 4.874 4.470 0.002 0.000 0.271 231 S C 0.775 175.450 174.600 0.125 0.000 1.305 231 S CA -0.931 57.314 58.200 0.076 0.000 1.022 231 S CB -0.221 62.849 63.200 -0.215 0.000 0.940 231 S HN 0.593 nan 8.310 nan 0.000 0.525 232 F N 0.252 120.289 119.950 0.145 0.000 2.250 232 F HA -0.116 4.412 4.527 0.002 0.000 0.301 232 F C 2.625 178.528 175.800 0.172 0.000 1.077 232 F CA 0.987 59.138 58.000 0.252 0.000 1.348 232 F CB -0.288 38.825 39.000 0.189 0.000 1.040 232 F HN 0.700 nan 8.300 nan 0.000 0.509 233 E N 1.403 121.707 120.200 0.173 0.000 2.097 233 E HA -0.259 4.092 4.350 0.002 0.000 0.196 233 E C 1.383 178.020 176.600 0.060 0.000 1.000 233 E CA 1.976 58.419 56.400 0.070 0.000 0.804 233 E CB -0.329 29.319 29.700 -0.087 0.000 0.740 233 E HN 0.225 nan 8.360 nan 0.000 0.454 234 D N -0.685 119.706 120.400 -0.015 0.000 2.228 234 D HA -0.180 4.461 4.640 0.002 0.000 0.203 234 D C 1.451 177.676 176.300 -0.126 0.000 0.988 234 D CA 0.915 54.854 54.000 -0.102 0.000 0.864 234 D CB -0.365 40.327 40.800 -0.180 0.000 0.928 234 D HN 0.313 nan 8.370 nan 0.000 0.469 235 F N 0.334 120.329 119.950 0.074 0.000 2.269 235 F HA -0.126 4.401 4.527 0.001 0.000 0.301 235 F C 2.357 178.186 175.800 0.049 0.000 1.082 235 F CA 0.903 58.942 58.000 0.066 0.000 1.360 235 F CB 0.033 39.062 39.000 0.047 0.000 1.041 235 F HN -0.055 nan 8.300 nan 0.000 0.512 236 E N 0.301 120.615 120.200 0.191 0.000 2.075 236 E HA -0.118 4.233 4.350 0.002 0.000 0.190 236 E C 1.569 178.199 176.600 0.051 0.000 0.969 236 E CA 1.617 58.086 56.400 0.116 0.000 0.815 236 E CB -0.303 29.460 29.700 0.106 0.000 0.776 236 E HN 0.199 nan 8.360 nan 0.000 0.457 237 D N -0.158 120.259 120.400 0.028 0.000 2.213 237 D HA -0.055 4.586 4.640 0.002 0.000 0.205 237 D C 1.807 178.084 176.300 -0.038 0.000 0.961 237 D CA 1.475 55.474 54.000 -0.002 0.000 0.853 237 D CB 0.743 41.544 40.800 0.002 0.000 0.967 237 D HN 0.276 nan 8.370 nan 0.000 0.496 238 V N -0.577 119.305 119.914 -0.053 0.000 2.996 238 V HA 0.231 4.351 4.120 0.002 0.000 0.235 238 V C 0.611 176.632 176.094 -0.121 0.000 1.205 238 V CA -0.125 62.129 62.300 -0.076 0.000 1.225 238 V CB 0.304 32.109 31.823 -0.031 0.000 0.995 238 V HN -0.140 nan 8.190 nan 0.000 0.484 239 I N 1.850 122.379 120.570 -0.068 0.000 2.471 239 I HA 0.240 4.411 4.170 0.002 0.000 0.286 239 I C -0.641 175.529 176.117 0.088 0.000 1.079 239 I CA -0.242 61.077 61.300 0.032 0.000 1.398 239 I CB 0.281 38.308 38.000 0.045 0.000 1.403 239 I HN 0.244 nan 8.210 nan 0.000 0.530 240 Y N 6.161 126.561 120.300 0.167 0.000 2.335 240 Y HA 0.254 4.805 4.550 0.002 0.000 0.331 240 Y C 0.493 176.446 175.900 0.088 0.000 1.094 240 Y CA -0.163 58.000 58.100 0.105 0.000 1.253 240 Y CB 0.717 39.198 38.460 0.034 0.000 1.203 240 Y HN 0.457 nan 8.280 nan 0.000 0.508 241 K N 3.031 123.531 120.400 0.167 0.000 2.182 241 K HA 0.578 4.899 4.320 0.002 0.000 0.262 241 K C -1.186 175.314 176.600 -0.167 0.000 0.957 241 K CA -0.831 55.360 56.287 -0.159 0.000 0.842 241 K CB 1.557 33.921 32.500 -0.226 0.000 1.099 241 K HN 0.552 nan 8.250 nan 0.000 0.438 242 V N 3.416 123.168 119.914 -0.269 0.000 2.649 242 V HA 0.142 4.263 4.120 0.002 0.000 0.292 242 V C -0.135 175.859 176.094 -0.166 0.000 1.055 242 V CA -0.226 61.967 62.300 -0.178 0.000 1.023 242 V CB 1.160 32.884 31.823 -0.164 0.000 0.992 242 V HN 0.970 nan 8.190 nan 0.000 0.480 243 E N 4.159 124.293 120.200 -0.110 0.000 2.442 243 E HA 0.007 4.358 4.350 0.002 0.000 0.262 243 E C 0.337 176.886 176.600 -0.086 0.000 1.004 243 E CA 0.651 56.999 56.400 -0.086 0.000 0.928 243 E CB 0.203 29.865 29.700 -0.063 0.000 0.937 243 E HN 0.884 nan 8.360 nan 0.000 0.446 244 D N 2.211 122.566 120.400 -0.075 0.000 2.882 244 D HA -0.196 4.445 4.640 0.002 0.000 0.229 244 D C -0.718 175.542 176.300 -0.067 0.000 1.167 244 D CA 1.217 55.179 54.000 -0.062 0.000 0.759 244 D CB -0.499 40.271 40.800 -0.049 0.000 1.088 244 D HN 0.426 nan 8.370 nan 0.000 0.425 245 E N -0.004 120.140 120.200 -0.093 0.000 2.366 245 E HA 0.203 4.554 4.350 0.002 0.000 0.278 245 E C -0.639 175.896 176.600 -0.108 0.000 0.923 245 E CA -0.615 55.735 56.400 -0.084 0.000 0.761 245 E CB 1.524 31.172 29.700 -0.088 0.000 1.231 245 E HN -0.124 nan 8.360 nan 0.000 0.443 246 D N 2.755 123.135 120.400 -0.033 0.000 2.688 246 D HA 0.234 4.875 4.640 0.002 0.000 0.228 246 D C -0.882 175.461 176.300 0.072 0.000 1.116 246 D CA 0.167 54.196 54.000 0.048 0.000 1.023 246 D CB -0.556 40.311 40.800 0.112 0.000 1.100 246 D HN 0.233 nan 8.370 nan 0.000 0.487 247 L N 1.968 123.114 121.223 -0.128 0.000 2.422 247 L HA 0.450 4.790 4.340 0.002 0.000 0.264 247 L C -1.271 175.412 176.870 -0.311 0.000 0.984 247 L CA -1.111 53.698 54.840 -0.052 0.000 0.819 247 L CB 1.886 43.912 42.059 -0.056 0.000 1.330 247 L HN 0.031 nan 8.230 nan 0.000 0.410 248 Y N 2.241 122.571 120.300 0.050 0.000 2.406 248 Y HA 0.433 4.985 4.550 0.002 0.000 0.340 248 Y C -0.149 175.785 175.900 0.056 0.000 0.975 248 Y CA -0.704 57.447 58.100 0.086 0.000 1.056 248 Y CB 1.861 40.415 38.460 0.156 0.000 1.210 248 Y HN 0.314 nan 8.280 nan 0.000 0.448 249 L N 5.259 126.568 121.223 0.145 0.000 2.462 249 L HA 0.212 4.553 4.340 0.002 0.000 0.272 249 L C 0.362 177.342 176.870 0.183 0.000 1.166 249 L CA -0.242 54.613 54.840 0.026 0.000 0.880 249 L CB 0.192 42.130 42.059 -0.201 0.000 1.142 249 L HN 0.611 nan 8.230 nan 0.000 0.473 250 I N 3.007 123.694 120.570 0.196 0.000 2.529 250 I HA 0.213 4.384 4.170 0.002 0.000 0.284 250 I C -1.685 174.515 176.117 0.139 0.000 1.082 250 I CA -1.412 59.983 61.300 0.159 0.000 1.406 250 I CB 0.772 38.839 38.000 0.110 0.000 1.405 250 I HN 0.433 nan 8.210 nan 0.000 0.548 251 P HA 0.067 nan 4.420 nan 0.000 0.255 251 P C 0.201 177.369 177.300 -0.221 0.000 1.248 251 P CA 0.426 63.480 63.100 -0.078 0.000 0.807 251 P CB 0.335 31.989 31.700 -0.077 0.000 1.150 252 T N -2.510 111.874 114.554 -0.284 0.000 3.094 252 T HA 0.406 4.757 4.350 0.002 0.000 0.373 252 T C 0.518 175.114 174.700 -0.174 0.000 1.806 252 T CA 0.123 62.078 62.100 -0.241 0.000 1.107 252 T CB 0.323 69.058 68.868 -0.222 0.000 1.632 252 T HN -0.177 nan 8.240 nan 0.000 0.488 253 A N 2.082 124.847 122.820 -0.091 0.000 2.076 253 A HA -0.011 4.310 4.320 0.002 0.000 0.220 253 A C 1.931 179.497 177.584 -0.030 0.000 1.160 253 A CA 2.213 54.229 52.037 -0.035 0.000 0.653 253 A CB -0.811 18.186 19.000 -0.004 0.000 0.801 253 A HN 0.937 nan 8.150 nan 0.000 0.455 254 E N -0.318 119.889 120.200 0.012 0.000 2.097 254 E HA -0.289 4.062 4.350 0.002 0.000 0.196 254 E C 1.667 178.307 176.600 0.066 0.000 1.000 254 E CA 1.701 58.171 56.400 0.117 0.000 0.804 254 E CB -0.340 29.503 29.700 0.239 0.000 0.740 254 E HN 0.886 nan 8.360 nan 0.000 0.454 255 H N 0.142 119.176 119.070 -0.061 0.000 2.270 255 H HA -0.056 4.501 4.556 0.002 0.000 0.299 255 H C -0.595 174.636 175.328 -0.162 0.000 1.077 255 H CA 1.297 57.293 56.048 -0.087 0.000 1.294 255 H CB -0.938 28.796 29.762 -0.048 0.000 1.371 255 H HN 0.341 nan 8.280 nan 0.000 0.491 256 P HA -0.127 nan 4.420 nan 0.000 0.222 256 P C 1.440 178.612 177.300 -0.213 0.000 1.147 256 P CA 0.871 63.913 63.100 -0.097 0.000 0.790 256 P CB 0.116 31.786 31.700 -0.050 0.000 0.780 257 L N 0.191 121.226 121.223 -0.314 0.000 2.093 257 L HA -0.033 4.308 4.340 0.002 0.000 0.208 257 L C 2.681 179.101 176.870 -0.750 0.000 1.085 257 L CA 1.703 56.208 54.840 -0.559 0.000 0.755 257 L CB -1.981 39.694 42.059 -0.641 0.000 0.904 257 L HN -0.045 nan 8.230 nan 0.000 0.435 258 A N -0.977 121.378 122.820 -0.776 0.000 1.929 258 A HA 0.016 4.337 4.320 0.002 0.000 0.216 258 A C 2.342 179.906 177.584 -0.034 0.000 1.176 258 A CA 1.274 53.061 52.037 -0.417 0.000 0.628 258 A CB -1.031 17.893 19.000 -0.126 0.000 0.816 258 A HN 0.421 nan 8.150 nan 0.000 0.444 259 G N -0.845 107.898 108.800 -0.095 0.000 2.448 259 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 259 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 259 G C 1.539 176.427 174.900 -0.020 0.000 1.135 259 G CA 0.966 46.045 45.100 -0.036 0.000 0.784 259 G HN 0.460 nan 8.290 nan 0.000 0.543 260 M N 0.054 119.568 119.600 -0.142 0.000 2.146 260 M HA -0.168 4.313 4.480 0.002 0.000 0.256 260 M C 1.451 177.510 176.300 -0.403 0.000 1.075 260 M CA 1.430 56.545 55.300 -0.308 0.000 1.082 260 M CB -0.110 32.187 32.600 -0.505 0.000 1.355 260 M HN 0.242 nan 8.290 nan 0.000 0.402 261 H N -0.655 118.459 119.070 0.073 0.000 2.528 261 H HA 0.392 4.949 4.556 0.002 0.000 0.282 261 H C 0.149 175.564 175.328 0.146 0.000 1.097 261 H CA 0.234 56.310 56.048 0.046 0.000 1.121 261 H CB -0.469 29.202 29.762 -0.153 0.000 1.590 261 H HN 0.364 nan 8.280 nan 0.000 0.553 262 A N 1.335 124.304 122.820 0.248 0.000 2.555 262 A HA -0.029 4.292 4.320 0.002 0.000 0.233 262 A C 0.853 178.562 177.584 0.209 0.000 1.060 262 A CA 0.008 52.212 52.037 0.279 0.000 0.759 262 A CB -0.005 19.224 19.000 0.381 0.000 0.995 262 A HN 0.635 nan 8.150 nan 0.000 0.506 263 N N 0.439 119.251 118.700 0.187 0.000 2.738 263 N HA -0.137 4.604 4.740 0.002 0.000 0.249 263 N C -0.360 175.215 175.510 0.109 0.000 1.047 263 N CA 1.743 54.867 53.050 0.123 0.000 0.707 263 N CB -0.822 37.706 38.487 0.068 0.000 0.937 263 N HN 0.875 nan 8.380 nan 0.000 0.545 264 E N -0.230 120.048 120.200 0.130 0.000 2.410 264 E HA 0.599 4.950 4.350 0.002 0.000 0.269 264 E C -0.078 176.567 176.600 0.076 0.000 0.937 264 E CA -0.787 55.672 56.400 0.099 0.000 0.793 264 E CB 1.789 31.565 29.700 0.127 0.000 1.314 264 E HN 0.075 nan 8.360 nan 0.000 0.447 265 I N 2.813 123.409 120.570 0.043 0.000 2.502 265 I HA 0.213 4.384 4.170 0.002 0.000 0.276 265 I C -0.318 175.817 176.117 0.029 0.000 1.057 265 I CA -0.337 60.979 61.300 0.026 0.000 1.163 265 I CB 0.481 38.475 38.000 -0.010 0.000 1.288 265 I HN 0.252 nan 8.210 nan 0.000 0.479 266 L N 3.636 124.886 121.223 0.044 0.000 2.473 266 L HA 0.118 4.459 4.340 0.002 0.000 0.265 266 L C 0.430 177.331 176.870 0.052 0.000 1.243 266 L CA 0.035 54.873 54.840 -0.002 0.000 0.822 266 L CB 0.229 42.249 42.059 -0.064 0.000 1.101 266 L HN 0.505 nan 8.230 nan 0.000 0.507 267 D N 0.153 120.562 120.400 0.015 0.000 2.359 267 D HA 0.194 4.835 4.640 0.002 0.000 0.230 267 D C 1.113 177.454 176.300 0.068 0.000 1.118 267 D CA -0.082 53.942 54.000 0.039 0.000 0.844 267 D CB 1.726 42.531 40.800 0.007 0.000 1.059 267 D HN 0.570 nan 8.370 nan 0.000 0.493 268 G N 4.128 113.034 108.800 0.176 0.000 2.596 268 G HA2 -0.384 3.577 3.960 0.002 0.000 0.223 268 G HA3 -0.384 3.577 3.960 0.002 0.000 0.223 268 G C 1.495 176.430 174.900 0.058 0.000 1.120 268 G CA 0.987 46.214 45.100 0.213 0.000 0.752 268 G HN 0.474 nan 8.290 nan 0.000 0.596 269 K N 0.621 121.045 120.400 0.040 0.000 2.152 269 K HA -0.041 4.280 4.320 0.002 0.000 0.206 269 K C 2.055 178.642 176.600 -0.022 0.000 1.048 269 K CA 1.369 57.661 56.287 0.009 0.000 0.933 269 K CB -0.138 32.366 32.500 0.007 0.000 0.721 269 K HN 0.299 nan 8.250 nan 0.000 0.447 270 D N -0.248 120.127 120.400 -0.042 0.000 2.289 270 D HA -0.045 4.596 4.640 0.002 0.000 0.207 270 D C 0.030 176.258 176.300 -0.120 0.000 0.966 270 D CA 0.209 54.160 54.000 -0.082 0.000 0.868 270 D CB 0.008 40.748 40.800 -0.101 0.000 0.943 270 D HN 0.005 nan 8.370 nan 0.000 0.514 271 L N 2.935 124.083 121.223 -0.124 0.000 2.514 271 L HA 0.095 4.436 4.340 0.002 0.000 0.280 271 L C -1.706 175.087 176.870 -0.129 0.000 1.223 271 L CA -0.731 54.006 54.840 -0.172 0.000 0.864 271 L CB -0.401 41.514 42.059 -0.241 0.000 1.118 271 L HN -0.057 nan 8.230 nan 0.000 0.494 272 P HA 0.231 nan 4.420 nan 0.000 0.284 272 P C -1.073 176.019 177.300 -0.347 0.000 1.253 272 P CA -0.579 62.342 63.100 -0.298 0.000 0.800 272 P CB 1.027 32.445 31.700 -0.470 0.000 0.961 273 L N 3.462 124.503 121.223 -0.303 0.000 2.276 273 L HA 0.385 4.725 4.340 0.002 0.000 0.286 273 L C 0.315 176.913 176.870 -0.453 0.000 1.061 273 L CA -0.624 54.002 54.840 -0.358 0.000 0.807 273 L CB 0.480 42.412 42.059 -0.212 0.000 1.177 273 L HN 0.236 nan 8.230 nan 0.000 0.429 274 L N 4.712 125.522 121.223 -0.687 0.000 2.294 274 L HA 0.457 4.798 4.340 0.002 0.000 0.283 274 L C -1.111 175.478 176.870 -0.469 0.000 1.015 274 L CA -0.560 53.810 54.840 -0.783 0.000 0.831 274 L CB 0.945 42.175 42.059 -1.381 0.000 1.217 274 L HN 0.416 nan 8.230 nan 0.000 0.420 275 Y N 2.060 122.481 120.300 0.201 0.000 2.446 275 Y HA 0.510 5.061 4.550 0.002 0.000 0.345 275 Y C -0.135 176.025 175.900 0.433 0.000 0.984 275 Y CA -0.881 57.405 58.100 0.309 0.000 1.058 275 Y CB 2.459 41.091 38.460 0.288 0.000 1.220 275 Y HN 0.176 nan 8.280 nan 0.000 0.455 276 V N 3.618 123.820 119.914 0.480 0.000 2.325 276 V HA 0.771 4.892 4.120 0.002 0.000 0.280 276 V C -0.130 176.075 176.094 0.185 0.000 1.016 276 V CA -0.236 62.225 62.300 0.268 0.000 0.818 276 V CB 0.397 32.296 31.823 0.127 0.000 1.019 276 V HN 0.875 nan 8.190 nan 0.000 0.434 277 G N 5.002 113.893 108.800 0.152 0.000 2.451 277 G HA2 0.620 4.581 3.960 0.002 0.000 0.303 277 G HA3 0.620 4.581 3.960 0.002 0.000 0.303 277 G C -0.970 173.959 174.900 0.048 0.000 1.166 277 G CA -0.469 44.685 45.100 0.090 0.000 0.884 277 G HN 0.837 nan 8.290 nan 0.000 0.514 278 V N 0.379 120.315 119.914 0.037 0.000 2.735 278 V HA 0.870 4.991 4.120 0.002 0.000 0.310 278 V C 0.070 176.157 176.094 -0.013 0.000 1.061 278 V CA -0.267 62.033 62.300 -0.001 0.000 0.913 278 V CB 1.274 33.094 31.823 -0.004 0.000 1.005 278 V HN 1.432 nan 8.190 nan 0.000 0.428 279 S N 3.881 119.511 115.700 -0.118 0.000 2.686 279 S HA 0.548 5.019 4.470 0.002 0.000 0.273 279 S C -3.457 170.885 174.600 -0.430 0.000 1.060 279 S CA -0.884 57.148 58.200 -0.280 0.000 0.845 279 S CB 1.988 65.079 63.200 -0.181 0.000 1.086 279 S HN 0.555 nan 8.310 nan 0.000 0.461 280 P HA 0.620 nan 4.420 nan 0.000 0.278 280 P C -0.735 176.129 177.300 -0.728 0.000 1.258 280 P CA -0.469 62.295 63.100 -0.560 0.000 0.811 280 P CB 0.585 31.959 31.700 -0.543 0.000 1.063 281 C N 0.708 119.376 119.300 -1.054 0.000 2.626 281 C HA 0.659 5.120 4.460 0.002 0.000 0.310 281 C C -0.654 173.717 174.990 -1.032 0.000 1.191 281 C CA -0.293 58.142 59.018 -0.972 0.000 1.517 281 C CB 0.445 27.354 27.740 -1.385 0.000 2.102 281 C HN 0.425 nan 8.230 nan 0.000 0.479 282 F N 2.589 122.455 119.950 -0.141 0.000 2.518 282 F HA 0.693 5.221 4.527 0.001 0.000 0.323 282 F C 0.401 176.343 175.800 0.237 0.000 1.129 282 F CA -0.693 57.381 58.000 0.124 0.000 0.920 282 F CB 1.156 40.273 39.000 0.193 0.000 1.160 282 F HN 0.282 nan 8.300 nan 0.000 0.440 283 R N 2.413 123.197 120.500 0.474 0.000 2.628 283 R HA 0.377 4.718 4.340 0.002 0.000 0.288 283 R C 0.169 176.619 176.300 0.251 0.000 0.980 283 R CA -0.847 55.413 56.100 0.267 0.000 0.891 283 R CB 2.328 32.757 30.300 0.215 0.000 1.188 283 R HN 0.675 nan 8.270 nan 0.000 0.450 284 K N 1.091 121.399 120.400 -0.154 0.000 2.103 284 K HA -0.057 4.264 4.320 0.002 0.000 0.204 284 K C -0.300 176.378 176.600 0.131 0.000 1.052 284 K CA 0.651 56.810 56.287 -0.213 0.000 0.945 284 K CB 0.257 32.537 32.500 -0.366 0.000 0.722 284 K HN 0.499 nan 8.250 nan 0.000 0.443 285 E N -1.106 119.124 120.200 0.051 0.000 2.320 285 E HA -0.248 4.103 4.350 0.002 0.000 0.234 285 E C 0.569 177.198 176.600 0.048 0.000 1.183 285 E CA 0.607 57.026 56.400 0.031 0.000 0.713 285 E CB -1.781 27.904 29.700 -0.024 0.000 1.226 285 E HN 0.464 nan 8.360 nan 0.000 0.382 286 A N 0.214 123.053 122.820 0.032 0.000 1.883 286 A HA -0.109 4.212 4.320 0.002 0.000 0.217 286 A C 2.322 179.929 177.584 0.037 0.000 1.186 286 A CA 2.072 54.131 52.037 0.038 0.000 0.624 286 A CB -0.698 18.315 19.000 0.021 0.000 0.822 286 A HN 0.513 nan 8.150 nan 0.000 0.444 287 G N -1.463 107.352 108.800 0.025 0.000 2.601 287 G HA2 0.157 4.118 3.960 0.002 0.000 0.214 287 G HA3 0.157 4.118 3.960 0.002 0.000 0.214 287 G C 0.626 175.540 174.900 0.025 0.000 1.132 287 G CA 1.471 46.586 45.100 0.023 0.000 0.761 287 G HN 0.544 nan 8.290 nan 0.000 0.550 288 T N -2.316 112.256 114.554 0.029 0.000 2.742 288 T HA 0.676 5.026 4.350 0.002 0.000 0.282 288 T C 0.305 175.033 174.700 0.047 0.000 1.025 288 T CA 0.086 62.202 62.100 0.028 0.000 1.020 288 T CB 2.068 70.942 68.868 0.011 0.000 1.317 288 T HN 0.542 nan 8.240 nan 0.000 0.538 289 A N -0.711 122.136 122.820 0.045 0.000 2.385 289 A HA 0.596 4.917 4.320 0.002 0.000 0.214 289 A C 0.362 177.976 177.584 0.050 0.000 2.805 289 A CA 0.385 52.462 52.037 0.067 0.000 1.499 289 A CB -0.156 18.886 19.000 0.070 0.000 0.442 289 A HN 1.764 nan 8.150 nan 0.000 0.525 290 G N -0.381 108.436 108.800 0.029 0.000 2.050 290 G HA2 0.439 4.399 3.960 0.002 0.000 0.274 290 G HA3 0.439 4.399 3.960 0.002 0.000 0.274 290 G C -0.635 174.272 174.900 0.011 0.000 1.733 290 G CA 0.500 45.611 45.100 0.018 0.000 0.905 290 G HN 0.366 nan 8.290 nan 0.000 0.728 291 K N 0.165 120.567 120.400 0.003 0.000 2.644 291 K HA 0.371 4.692 4.320 0.002 0.000 0.231 291 K C 0.256 176.852 176.600 -0.008 0.000 1.493 291 K CA 0.437 56.726 56.287 0.003 0.000 0.836 291 K CB 0.668 33.173 32.500 0.009 0.000 1.853 291 K HN 0.374 nan 8.250 nan 0.000 0.390 292 D N -0.743 119.648 120.400 -0.014 0.000 2.757 292 D HA 0.052 4.693 4.640 0.002 0.000 0.142 292 D C -0.501 175.768 176.300 -0.051 0.000 1.491 292 D CA 0.232 54.210 54.000 -0.035 0.000 1.531 292 D CB 0.468 41.240 40.800 -0.047 0.000 1.709 292 D HN 0.094 nan 8.370 nan 0.000 0.246 293 T N 3.327 117.851 114.554 -0.050 0.000 2.784 293 T HA 0.106 4.457 4.350 0.002 0.000 0.291 293 T C 0.816 175.506 174.700 -0.018 0.000 0.942 293 T CA 0.294 62.367 62.100 -0.046 0.000 1.161 293 T CB 0.948 69.782 68.868 -0.057 0.000 0.885 293 T HN -0.077 nan 8.240 nan 0.000 0.534 294 K N 2.835 123.177 120.400 -0.097 0.000 2.570 294 K HA 0.233 4.554 4.320 0.002 0.000 0.210 294 K C 1.313 177.697 176.600 -0.359 0.000 1.048 294 K CA -0.209 55.972 56.287 -0.176 0.000 1.167 294 K CB 0.767 33.145 32.500 -0.204 0.000 0.892 294 K HN 0.738 nan 8.250 nan 0.000 0.480 295 G N 1.104 109.801 108.800 -0.171 0.000 3.223 295 G HA2 0.190 4.150 3.960 0.002 0.000 0.198 295 G HA3 0.190 4.150 3.960 0.002 0.000 0.198 295 G C 0.701 175.764 174.900 0.271 0.000 1.980 295 G CA -0.316 44.706 45.100 -0.129 0.000 0.828 295 G HN 0.282 nan 8.290 nan 0.000 0.680 296 I N -2.585 118.241 120.570 0.427 0.000 3.491 296 I HA 0.518 4.689 4.170 0.002 0.000 0.332 296 I C 0.868 176.957 176.117 -0.046 0.000 1.565 296 I CA -0.276 61.069 61.300 0.075 0.000 1.050 296 I CB 0.550 38.435 38.000 -0.192 0.000 1.348 296 I HN 0.198 nan 8.210 nan 0.000 0.506 297 F N 2.374 122.246 119.950 -0.129 0.000 2.387 297 F HA 0.340 4.868 4.527 0.001 0.000 0.294 297 F C 1.163 176.830 175.800 -0.222 0.000 1.093 297 F CA 0.335 58.197 58.000 -0.230 0.000 1.420 297 F CB 0.448 39.326 39.000 -0.204 0.000 1.086 297 F HN 0.079 nan 8.300 nan 0.000 0.531 298 R N 1.523 121.933 120.500 -0.150 0.000 2.680 298 R HA 0.457 4.798 4.340 0.002 0.000 0.278 298 R C -1.721 174.477 176.300 -0.170 0.000 1.582 298 R CA -0.319 55.642 56.100 -0.232 0.000 1.177 298 R CB 0.995 31.242 30.300 -0.088 0.000 1.232 298 R HN 0.061 nan 8.270 nan 0.000 0.528 299 V N -0.710 119.096 119.914 -0.181 0.000 3.164 299 V HA 0.478 4.599 4.120 0.002 0.000 0.313 299 V C 0.673 176.665 176.094 -0.169 0.000 1.188 299 V CA -0.763 61.448 62.300 -0.149 0.000 1.058 299 V CB 1.871 33.768 31.823 0.123 0.000 1.110 299 V HN 0.602 nan 8.190 nan 0.000 0.453 300 H N 0.371 119.351 119.070 -0.149 0.000 2.535 300 H HA 0.197 4.754 4.556 0.002 0.000 0.273 300 H C 0.597 175.933 175.328 0.013 0.000 0.983 300 H CA 1.243 57.205 56.048 -0.142 0.000 1.238 300 H CB 0.465 29.836 29.762 -0.652 0.000 1.412 300 H HN 0.817 nan 8.280 nan 0.000 0.562 301 Q N -0.149 119.717 119.800 0.110 0.000 2.309 301 Q HA 0.458 4.799 4.340 0.002 0.000 0.273 301 Q C -1.621 174.471 176.000 0.155 0.000 1.040 301 Q CA -0.985 54.781 55.803 -0.063 0.000 0.834 301 Q CB 2.454 31.092 28.738 -0.167 0.000 1.345 301 Q HN 0.033 nan 8.270 nan 0.000 0.414 302 F N -2.323 117.503 119.950 -0.205 0.000 2.741 302 F HA 0.544 5.072 4.527 0.001 0.000 0.311 302 F C -1.517 174.206 175.800 -0.128 0.000 1.149 302 F CA -1.113 56.788 58.000 -0.164 0.000 0.930 302 F CB 1.052 39.977 39.000 -0.125 0.000 1.312 302 F HN 0.643 nan 8.300 nan 0.000 0.450 303 H N 0.721 119.800 119.070 0.015 0.000 2.472 303 H HA 0.672 5.229 4.556 0.001 0.000 0.335 303 H C -0.966 174.375 175.328 0.021 0.000 1.136 303 H CA -1.049 54.938 56.048 -0.101 0.000 1.264 303 H CB 2.008 31.751 29.762 -0.032 0.000 1.486 303 H HN 0.655 nan 8.280 nan 0.000 0.517 304 K N 1.966 122.402 120.400 0.060 0.000 2.561 304 K HA 0.270 4.591 4.320 0.002 0.000 0.254 304 K C -1.911 174.701 176.600 0.019 0.000 0.942 304 K CA -0.555 55.783 56.287 0.086 0.000 0.818 304 K CB 1.971 34.558 32.500 0.146 0.000 1.306 304 K HN 0.331 nan 8.250 nan 0.000 0.435 305 V N 3.164 123.093 119.914 0.026 0.000 2.383 305 V HA 0.301 4.422 4.120 0.002 0.000 0.275 305 V C -0.248 175.853 176.094 0.012 0.000 1.036 305 V CA -0.354 61.946 62.300 -0.001 0.000 0.889 305 V CB 1.105 32.906 31.823 -0.036 0.000 0.985 305 V HN 0.791 nan 8.190 nan 0.000 0.459 306 E N 3.880 124.099 120.200 0.031 0.000 2.212 306 E HA 0.502 4.853 4.350 0.002 0.000 0.268 306 E C -0.877 175.779 176.600 0.093 0.000 0.902 306 E CA -0.553 55.885 56.400 0.063 0.000 0.779 306 E CB 1.700 31.453 29.700 0.088 0.000 1.172 306 E HN 0.681 nan 8.360 nan 0.000 0.409 307 Q N 2.577 122.431 119.800 0.089 0.000 2.271 307 Q HA 0.485 4.826 4.340 0.002 0.000 0.258 307 Q C -1.212 174.949 176.000 0.267 0.000 0.936 307 Q CA -0.616 55.265 55.803 0.130 0.000 0.909 307 Q CB 1.617 30.351 28.738 -0.007 0.000 1.253 307 Q HN 0.481 nan 8.270 nan 0.000 0.440 308 F N 1.765 121.854 119.950 0.232 0.000 2.556 308 F HA 0.579 5.107 4.527 0.002 0.000 0.314 308 F C -1.380 174.483 175.800 0.105 0.000 1.106 308 F CA -0.859 57.223 58.000 0.138 0.000 0.911 308 F CB 1.540 40.625 39.000 0.142 0.000 1.190 308 F HN 0.268 nan 8.300 nan 0.000 0.448 309 V N 5.810 125.419 119.914 -0.507 0.000 2.577 309 V HA 0.325 4.446 4.120 0.002 0.000 0.303 309 V C -1.336 174.470 176.094 -0.481 0.000 1.042 309 V CA -0.856 61.184 62.300 -0.432 0.000 0.872 309 V CB 1.677 33.166 31.823 -0.557 0.000 0.998 309 V HN 0.595 nan 8.190 nan 0.000 0.423 310 Y N 2.918 123.088 120.300 -0.215 0.000 2.335 310 Y HA 0.647 5.198 4.550 0.001 0.000 0.339 310 Y C 0.615 176.331 175.900 -0.308 0.000 0.987 310 Y CA 0.263 58.286 58.100 -0.129 0.000 1.140 310 Y CB 1.954 40.410 38.460 -0.007 0.000 1.173 310 Y HN 0.644 nan 8.280 nan 0.000 0.486 311 S N 3.631 119.231 115.700 -0.167 0.000 2.618 311 S HA 0.616 5.087 4.470 0.002 0.000 0.277 311 S C -1.031 173.375 174.600 -0.324 0.000 1.138 311 S CA -1.101 56.946 58.200 -0.255 0.000 0.844 311 S CB 1.064 64.118 63.200 -0.243 0.000 1.127 311 S HN 0.706 nan 8.310 nan 0.000 0.474 312 R N 2.063 122.346 120.500 -0.362 0.000 2.543 312 R HA 0.230 4.571 4.340 0.002 0.000 0.277 312 R C -1.930 174.146 176.300 -0.373 0.000 1.074 312 R CA -1.498 54.309 56.100 -0.488 0.000 1.076 312 R CB -0.053 30.067 30.300 -0.299 0.000 0.993 312 R HN 0.459 nan 8.270 nan 0.000 0.459 313 P HA -0.244 nan 4.420 nan 0.000 0.216 313 P C 0.723 177.849 177.300 -0.291 0.000 1.150 313 P CA 1.320 63.937 63.100 -0.805 0.000 0.843 313 P CB 0.148 31.530 31.700 -0.529 0.000 0.787 314 E N -0.643 119.502 120.200 -0.092 0.000 2.516 314 E HA -0.126 4.225 4.350 0.002 0.000 0.199 314 E C 0.846 177.483 176.600 0.061 0.000 1.069 314 E CA 0.957 57.377 56.400 0.033 0.000 0.876 314 E CB -0.528 29.204 29.700 0.053 0.000 0.843 314 E HN 0.332 nan 8.360 nan 0.000 0.530 315 E N 0.461 120.682 120.200 0.034 0.000 2.541 315 E HA 0.035 4.386 4.350 0.002 0.000 0.219 315 E C 1.804 178.523 176.600 0.198 0.000 0.922 315 E CA 0.733 57.207 56.400 0.124 0.000 1.095 315 E CB 0.470 30.284 29.700 0.190 0.000 1.112 315 E HN 0.315 nan 8.360 nan 0.000 0.516 316 S N 0.111 115.849 115.700 0.063 0.000 2.359 316 S HA -0.200 4.271 4.470 0.002 0.000 0.224 316 S C 1.870 176.432 174.600 -0.063 0.000 1.035 316 S CA 0.898 59.088 58.200 -0.017 0.000 1.018 316 S CB -0.822 62.319 63.200 -0.099 0.000 0.876 316 S HN 0.342 nan 8.310 nan 0.000 0.448 317 W N 1.990 123.384 121.300 0.157 0.000 2.363 317 W HA 0.093 4.754 4.660 0.002 0.000 0.296 317 W C 2.728 179.304 176.519 0.096 0.000 1.212 317 W CA 0.740 58.154 57.345 0.115 0.000 1.260 317 W CB -0.255 29.234 29.460 0.047 0.000 1.131 317 W HN 0.447 nan 8.180 nan 0.000 0.530 318 E N -0.723 119.605 120.200 0.214 0.000 2.153 318 E HA -0.224 4.127 4.350 0.002 0.000 0.194 318 E C 1.707 178.251 176.600 -0.093 0.000 0.988 318 E CA 1.376 57.783 56.400 0.012 0.000 0.811 318 E CB -0.411 29.220 29.700 -0.115 0.000 0.746 318 E HN 0.378 nan 8.360 nan 0.000 0.466 319 W N -0.355 120.991 121.300 0.076 0.000 2.476 319 W HA -0.037 4.624 4.660 0.002 0.000 0.281 319 W C 2.311 178.900 176.519 0.118 0.000 1.230 319 W CA 1.080 58.459 57.345 0.057 0.000 1.287 319 W CB -0.183 29.269 29.460 -0.013 0.000 1.108 319 W HN 0.283 nan 8.180 nan 0.000 0.567 320 H N -0.054 119.143 119.070 0.212 0.000 2.387 320 H HA -0.179 4.377 4.556 0.001 0.000 0.299 320 H C 1.766 177.236 175.328 0.237 0.000 1.090 320 H CA 1.624 57.781 56.048 0.181 0.000 1.332 320 H CB 0.333 30.187 29.762 0.154 0.000 1.386 320 H HN 0.035 nan 8.280 nan 0.000 0.516 321 E N 0.550 120.857 120.200 0.179 0.000 2.107 321 E HA -0.086 4.265 4.350 0.002 0.000 0.191 321 E C 2.154 178.748 176.600 -0.011 0.000 0.982 321 E CA 0.972 57.384 56.400 0.020 0.000 0.809 321 E CB 0.183 29.886 29.700 0.006 0.000 0.756 321 E HN 0.479 nan 8.360 nan 0.000 0.459 322 K N 0.205 120.614 120.400 0.015 0.000 2.103 322 K HA -0.057 4.264 4.320 0.002 0.000 0.204 322 K C 2.282 178.951 176.600 0.115 0.000 1.052 322 K CA 1.500 57.792 56.287 0.008 0.000 0.945 322 K CB -0.296 32.133 32.500 -0.119 0.000 0.722 322 K HN 0.336 nan 8.250 nan 0.000 0.443 323 I N -1.275 119.422 120.570 0.211 0.000 2.406 323 I HA -0.113 4.058 4.170 0.002 0.000 0.249 323 I C 2.279 178.434 176.117 0.063 0.000 1.122 323 I CA 0.787 62.191 61.300 0.174 0.000 1.431 323 I CB -0.291 37.849 38.000 0.233 0.000 1.087 323 I HN -0.106 nan 8.210 nan 0.000 0.424 324 I N 1.941 122.538 120.570 0.045 0.000 2.286 324 I HA -0.217 3.954 4.170 0.002 0.000 0.248 324 I C 2.690 178.760 176.117 -0.079 0.000 1.115 324 I CA 1.512 62.797 61.300 -0.025 0.000 1.392 324 I CB -0.598 37.354 38.000 -0.080 0.000 1.065 324 I HN 0.131 nan 8.210 nan 0.000 0.418 325 R N 0.171 120.626 120.500 -0.075 0.000 2.115 325 R HA -0.108 4.233 4.340 0.002 0.000 0.230 325 R C 2.051 178.311 176.300 -0.066 0.000 1.111 325 R CA 1.272 57.325 56.100 -0.079 0.000 0.976 325 R CB -0.402 29.855 30.300 -0.072 0.000 0.870 325 R HN 0.431 nan 8.270 nan 0.000 0.445 326 N N 0.797 119.469 118.700 -0.047 0.000 2.104 326 N HA -0.159 4.582 4.740 0.002 0.000 0.190 326 N C 1.649 177.101 175.510 -0.096 0.000 1.024 326 N CA 1.650 54.654 53.050 -0.077 0.000 0.853 326 N CB -0.328 38.097 38.487 -0.102 0.000 1.008 326 N HN 0.221 nan 8.380 nan 0.000 0.424 327 A N 1.404 124.182 122.820 -0.069 0.000 1.902 327 A HA -0.133 4.188 4.320 0.002 0.000 0.217 327 A C 2.108 179.687 177.584 -0.007 0.000 1.181 327 A CA 1.288 53.313 52.037 -0.019 0.000 0.623 327 A CB -0.472 18.522 19.000 -0.010 0.000 0.818 327 A HN 0.327 nan 8.150 nan 0.000 0.443 328 E N -0.624 119.507 120.200 -0.115 0.000 2.058 328 E HA -0.242 4.109 4.350 0.002 0.000 0.194 328 E C 2.050 178.567 176.600 -0.137 0.000 0.997 328 E CA 1.306 57.583 56.400 -0.204 0.000 0.801 328 E CB -0.173 29.446 29.700 -0.135 0.000 0.746 328 E HN 0.794 nan 8.360 nan 0.000 0.450 329 E N 0.768 120.901 120.200 -0.112 0.000 2.097 329 E HA -0.215 4.136 4.350 0.002 0.000 0.196 329 E C 2.169 178.717 176.600 -0.087 0.000 1.000 329 E CA 0.871 57.206 56.400 -0.109 0.000 0.804 329 E CB -0.006 29.643 29.700 -0.085 0.000 0.740 329 E HN 0.203 nan 8.360 nan 0.000 0.454 330 L N -0.437 120.728 121.223 -0.097 0.000 2.046 330 L HA -0.171 4.170 4.340 0.002 0.000 0.208 330 L C 2.321 179.111 176.870 -0.134 0.000 1.077 330 L CA 1.052 55.822 54.840 -0.118 0.000 0.747 330 L CB -0.395 41.499 42.059 -0.274 0.000 0.896 330 L HN 0.183 nan 8.230 nan 0.000 0.432 331 F N -0.038 119.866 119.950 -0.077 0.000 2.325 331 F HA -0.162 4.366 4.527 0.001 0.000 0.299 331 F C 2.707 178.491 175.800 -0.028 0.000 1.090 331 F CA 1.038 59.015 58.000 -0.038 0.000 1.392 331 F CB -0.274 38.626 39.000 -0.166 0.000 1.053 331 F HN 0.075 nan 8.300 nan 0.000 0.521 332 Q N 0.072 119.802 119.800 -0.116 0.000 2.079 332 Q HA -0.193 4.148 4.340 0.002 0.000 0.200 332 Q C 2.037 177.991 176.000 -0.076 0.000 0.974 332 Q CA 1.607 57.114 55.803 -0.494 0.000 0.840 332 Q CB -0.223 28.032 28.738 -0.805 0.000 0.898 332 Q HN 0.491 nan 8.270 nan 0.000 0.430 333 E N 0.216 120.409 120.200 -0.013 0.000 2.150 333 E HA -0.164 4.187 4.350 0.002 0.000 0.193 333 E C 1.566 178.166 176.600 0.001 0.000 0.985 333 E CA 0.532 56.954 56.400 0.036 0.000 0.814 333 E CB 0.061 29.832 29.700 0.118 0.000 0.752 333 E HN 0.160 nan 8.360 nan 0.000 0.466 334 L N 0.864 122.094 121.223 0.011 0.000 2.552 334 L HA -0.018 4.323 4.340 0.002 0.000 0.227 334 L C 0.086 177.089 176.870 0.222 0.000 1.146 334 L CA 1.023 55.864 54.840 0.001 0.000 0.858 334 L CB -0.402 41.597 42.059 -0.099 0.000 0.969 334 L HN 0.054 nan 8.230 nan 0.000 0.451 335 E N -0.134 120.246 120.200 0.301 0.000 2.340 335 E HA -0.214 4.137 4.350 0.002 0.000 0.240 335 E C -0.460 176.459 176.600 0.531 0.000 1.154 335 E CA 0.043 56.735 56.400 0.488 0.000 0.717 335 E CB -0.961 28.997 29.700 0.430 0.000 1.250 335 E HN 0.131 nan 8.360 nan 0.000 0.386 336 I N 0.517 121.441 120.570 0.589 0.000 2.362 336 I HA 0.315 4.486 4.170 0.002 0.000 0.289 336 I C -2.046 174.518 176.117 0.744 0.000 0.994 336 I CA -2.558 59.073 61.300 0.551 0.000 1.158 336 I CB 0.732 39.091 38.000 0.597 0.000 1.315 336 I HN -0.160 nan 8.210 nan 0.000 0.451 337 P HA 0.282 nan 4.420 nan 0.000 0.272 337 P C -1.210 176.502 177.300 0.687 0.000 1.223 337 P CA 0.384 63.806 63.100 0.535 0.000 0.784 337 P CB 0.506 32.411 31.700 0.340 0.000 0.923 338 Y N -1.171 119.504 120.300 0.625 0.000 2.818 338 Y HA 0.679 5.230 4.550 0.002 0.000 0.341 338 Y C -1.446 174.705 175.900 0.417 0.000 1.283 338 Y CA -1.439 56.998 58.100 0.563 0.000 1.075 338 Y CB 1.012 39.658 38.460 0.310 0.000 1.370 338 Y HN 0.466 nan 8.280 nan 0.000 0.448 339 R N 1.020 121.761 120.500 0.402 0.000 2.740 339 R HA 0.824 5.165 4.340 0.002 0.000 0.273 339 R C -2.172 174.131 176.300 0.004 0.000 0.998 339 R CA -1.070 54.957 56.100 -0.121 0.000 0.900 339 R CB 2.423 32.288 30.300 -0.725 0.000 1.223 339 R HN 1.047 nan 8.270 nan 0.000 0.466 340 V N 2.346 122.167 119.914 -0.155 0.000 2.448 340 V HA 0.654 4.775 4.120 0.002 0.000 0.295 340 V C -0.518 175.462 176.094 -0.190 0.000 1.025 340 V CA -0.496 61.738 62.300 -0.110 0.000 0.859 340 V CB 1.574 33.348 31.823 -0.082 0.000 0.988 340 V HN 0.712 nan 8.190 nan 0.000 0.431 341 V N 3.924 123.775 119.914 -0.105 0.000 2.483 341 V HA 0.643 4.764 4.120 0.002 0.000 0.295 341 V C -0.139 175.993 176.094 0.063 0.000 1.035 341 V CA -0.732 61.525 62.300 -0.071 0.000 0.896 341 V CB 1.559 33.331 31.823 -0.083 0.000 0.986 341 V HN 0.976 nan 8.190 nan 0.000 0.447 342 N N 4.968 123.718 118.700 0.084 0.000 2.408 342 N HA 0.287 5.028 4.740 0.002 0.000 0.257 342 N C -0.356 175.166 175.510 0.021 0.000 1.064 342 N CA -0.569 52.561 53.050 0.133 0.000 0.952 342 N CB 0.490 39.063 38.487 0.144 0.000 1.093 342 N HN 0.690 nan 8.380 nan 0.000 0.490 343 I N 3.237 123.800 120.570 -0.012 0.000 2.588 343 I HA 0.028 4.199 4.170 0.002 0.000 0.283 343 I C 1.187 177.279 176.117 -0.041 0.000 1.119 343 I CA -0.727 60.555 61.300 -0.031 0.000 1.419 343 I CB -0.816 37.159 38.000 -0.042 0.000 1.394 343 I HN 0.621 nan 8.210 nan 0.000 0.562 344 C N 3.883 123.162 119.300 -0.036 0.000 2.422 344 C HA 0.424 4.885 4.460 0.002 0.000 0.364 344 C C 2.157 177.117 174.990 -0.050 0.000 1.251 344 C CA 0.087 59.081 59.018 -0.039 0.000 2.441 344 C CB 0.752 28.473 27.740 -0.032 0.000 2.393 344 C HN 0.973 nan 8.230 nan 0.000 0.606 345 T N -0.227 114.294 114.554 -0.056 0.000 2.680 345 T HA -0.155 4.196 4.350 0.002 0.000 0.268 345 T C 1.707 176.367 174.700 -0.068 0.000 1.033 345 T CA 2.213 64.270 62.100 -0.072 0.000 1.152 345 T CB -1.292 67.533 68.868 -0.072 0.000 0.859 345 T HN 1.253 nan 8.240 nan 0.000 0.452 346 G N 0.418 109.188 108.800 -0.048 0.000 2.572 346 G HA2 0.008 3.969 3.960 0.002 0.000 0.216 346 G HA3 0.008 3.969 3.960 0.002 0.000 0.216 346 G C 1.072 175.956 174.900 -0.026 0.000 1.133 346 G CA 0.742 45.821 45.100 -0.035 0.000 0.791 346 G HN 0.620 nan 8.290 nan 0.000 0.538 347 D N -1.108 119.274 120.400 -0.031 0.000 2.479 347 D HA 0.150 4.791 4.640 0.002 0.000 0.218 347 D C 1.858 178.135 176.300 -0.038 0.000 1.177 347 D CA -0.406 53.579 54.000 -0.025 0.000 0.830 347 D CB 0.262 41.050 40.800 -0.020 0.000 1.014 347 D HN 0.059 nan 8.370 nan 0.000 0.503 348 L N 0.518 121.708 121.223 -0.055 0.000 2.044 348 L HA 0.324 4.665 4.340 0.002 0.000 0.205 348 L C 1.107 177.923 176.870 -0.090 0.000 1.075 348 L CA 1.819 56.610 54.840 -0.081 0.000 0.747 348 L CB -0.516 41.479 42.059 -0.106 0.000 0.903 348 L HN 0.195 nan 8.230 nan 0.000 0.435 349 G N -3.458 105.302 108.800 -0.068 0.000 2.663 349 G HA2 -0.264 3.696 3.960 0.002 0.000 0.686 349 G HA3 -0.264 3.696 3.960 0.002 0.000 0.686 349 G C -0.128 174.709 174.900 -0.106 0.000 1.288 349 G CA -0.058 45.025 45.100 -0.027 0.000 0.836 349 G HN 0.079 nan 8.290 nan 0.000 0.584 350 Y N -0.007 120.122 120.300 -0.286 0.000 2.337 350 Y HA 0.119 4.670 4.550 0.002 0.000 0.293 350 Y C 3.017 178.348 175.900 -0.948 0.000 1.123 350 Y CA 2.163 60.008 58.100 -0.425 0.000 1.201 350 Y CB -0.102 38.198 38.460 -0.267 0.000 1.011 350 Y HN 0.941 nan 8.280 nan 0.000 0.545 351 V N -1.437 117.946 119.914 -0.885 0.000 3.174 351 V HA 0.412 4.533 4.120 0.002 0.000 0.254 351 V C 0.989 176.634 176.094 -0.749 0.000 1.120 351 V CA 0.409 61.914 62.300 -1.324 0.000 1.114 351 V CB -0.866 30.423 31.823 -0.891 0.000 0.756 351 V HN 0.121 nan 8.190 nan 0.000 0.467 352 A N -0.198 122.337 122.820 -0.475 0.000 2.322 352 A HA 0.813 5.134 4.320 0.002 0.000 0.269 352 A C 1.252 178.663 177.584 -0.287 0.000 1.094 352 A CA 0.219 52.048 52.037 -0.346 0.000 0.807 352 A CB 1.178 20.023 19.000 -0.258 0.000 1.047 352 A HN 0.960 nan 8.150 nan 0.000 0.487 353 A N 0.839 123.533 122.820 -0.212 0.000 2.085 353 A HA 0.423 4.744 4.320 0.002 0.000 0.208 353 A C 0.836 178.457 177.584 0.062 0.000 1.191 353 A CA 1.226 53.237 52.037 -0.044 0.000 0.799 353 A CB 0.056 19.090 19.000 0.057 0.000 0.877 353 A HN 0.777 nan 8.150 nan 0.000 0.473 354 K N -0.889 119.505 120.400 -0.010 0.000 2.568 354 K HA 0.511 4.832 4.320 0.002 0.000 0.273 354 K C -1.840 174.685 176.600 -0.125 0.000 0.951 354 K CA -0.641 55.645 56.287 -0.003 0.000 0.854 354 K CB 1.556 34.164 32.500 0.179 0.000 1.424 354 K HN 0.088 nan 8.250 nan 0.000 0.427 355 K N 2.673 122.985 120.400 -0.147 0.000 2.543 355 K HA 0.340 4.660 4.320 0.002 0.000 0.255 355 K C -2.000 174.483 176.600 -0.195 0.000 0.934 355 K CA -0.627 55.592 56.287 -0.114 0.000 0.810 355 K CB 1.150 33.601 32.500 -0.082 0.000 1.315 355 K HN 0.508 nan 8.250 nan 0.000 0.433 356 Y N 1.309 121.674 120.300 0.109 0.000 2.429 356 Y HA 0.397 4.948 4.550 0.001 0.000 0.342 356 Y C -0.399 175.480 175.900 -0.035 0.000 1.004 356 Y CA -0.861 57.229 58.100 -0.018 0.000 1.075 356 Y CB 2.105 40.500 38.460 -0.108 0.000 1.214 356 Y HN 0.543 nan 8.280 nan 0.000 0.455 357 D N 2.123 122.586 120.400 0.105 0.000 2.457 357 D HA 0.503 5.144 4.640 0.002 0.000 0.240 357 D C -0.967 175.304 176.300 -0.049 0.000 1.041 357 D CA -0.387 53.617 54.000 0.007 0.000 0.861 357 D CB 2.197 42.990 40.800 -0.011 0.000 1.394 357 D HN 0.359 nan 8.370 nan 0.000 0.473 358 I N 1.581 122.074 120.570 -0.128 0.000 2.330 358 I HA 0.198 4.369 4.170 0.002 0.000 0.289 358 I C -0.090 175.935 176.117 -0.153 0.000 1.001 358 I CA -0.453 60.723 61.300 -0.208 0.000 1.193 358 I CB 1.073 38.790 38.000 -0.472 0.000 1.345 358 I HN 0.072 nan 8.210 nan 0.000 0.461 359 E N 5.724 125.924 120.200 -0.001 0.000 2.113 359 E HA 0.530 4.881 4.350 0.002 0.000 0.273 359 E C -0.457 176.348 176.600 0.342 0.000 0.924 359 E CA -0.658 55.816 56.400 0.124 0.000 0.764 359 E CB 1.792 31.585 29.700 0.155 0.000 1.104 359 E HN 0.674 nan 8.360 nan 0.000 0.406 360 A N 4.179 127.126 122.820 0.211 0.000 2.401 360 A HA 0.083 4.404 4.320 0.002 0.000 0.259 360 A C -0.461 177.276 177.584 0.255 0.000 1.103 360 A CA -0.540 51.664 52.037 0.278 0.000 0.789 360 A CB 0.358 19.416 19.000 0.097 0.000 1.035 360 A HN 0.807 nan 8.150 nan 0.000 0.491 361 W N 4.717 126.076 121.300 0.099 0.000 2.253 361 W HA 0.350 5.012 4.660 0.002 0.000 0.322 361 W C -1.301 175.111 176.519 -0.180 0.000 1.342 361 W CA -0.375 56.748 57.345 -0.369 0.000 1.218 361 W CB 0.675 29.937 29.460 -0.330 0.000 1.205 361 W HN 0.421 nan 8.180 nan 0.000 0.551 362 M N 9.471 128.250 119.600 -1.368 0.000 2.027 362 M HA 0.180 4.661 4.480 0.002 0.000 0.329 362 M C -1.721 173.867 176.300 -1.187 0.000 0.971 362 M CA -2.386 52.337 55.300 -0.962 0.000 0.933 362 M CB 0.755 32.965 32.600 -0.648 0.000 1.392 362 M HN 0.174 nan 8.290 nan 0.000 0.394 363 P HA -0.181 nan 4.420 nan 0.000 0.217 363 P C 1.465 178.642 177.300 -0.204 0.000 1.158 363 P CA 1.938 64.880 63.100 -0.263 0.000 0.887 363 P CB 0.278 31.948 31.700 -0.049 0.000 0.792 364 G N -0.685 107.980 108.800 -0.225 0.000 2.404 364 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 364 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 364 G C 1.524 176.315 174.900 -0.182 0.000 1.174 364 G CA 0.512 45.514 45.100 -0.163 0.000 0.780 364 G HN 0.315 nan 8.290 nan 0.000 0.537 365 Q N -0.466 119.133 119.800 -0.335 0.000 2.230 365 Q HA 0.150 4.491 4.340 0.002 0.000 0.202 365 Q C 1.892 177.534 176.000 -0.596 0.000 0.963 365 Q CA 0.529 56.098 55.803 -0.389 0.000 0.866 365 Q CB 0.052 28.526 28.738 -0.441 0.000 0.931 365 Q HN 0.549 nan 8.270 nan 0.000 0.452 366 G N 1.654 109.970 108.800 -0.806 0.000 2.143 366 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 366 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 366 G C -0.150 174.348 174.900 -0.670 0.000 0.991 366 G CA 0.785 45.295 45.100 -0.983 0.000 0.689 366 G HN 0.360 nan 8.290 nan 0.000 0.522 367 K N -1.376 118.486 120.400 -0.897 0.000 2.499 367 K HA 0.719 5.040 4.320 0.002 0.000 0.277 367 K C -1.011 175.252 176.600 -0.563 0.000 1.025 367 K CA -1.364 54.638 56.287 -0.475 0.000 0.900 367 K CB 1.067 33.453 32.500 -0.191 0.000 1.494 367 K HN -0.019 nan 8.250 nan 0.000 0.442 368 F N 1.420 121.351 119.950 -0.033 0.000 2.410 368 F HA 0.379 4.907 4.527 0.002 0.000 0.348 368 F C 0.414 176.186 175.800 -0.047 0.000 1.106 368 F CA -0.333 57.690 58.000 0.039 0.000 1.163 368 F CB 0.959 40.057 39.000 0.162 0.000 1.129 368 F HN 0.126 nan 8.300 nan 0.000 0.516 369 R N 1.684 122.246 120.500 0.104 0.000 2.750 369 R HA 0.226 4.567 4.340 0.002 0.000 0.281 369 R C -0.712 175.675 176.300 0.145 0.000 0.972 369 R CA -1.167 54.988 56.100 0.092 0.000 0.912 369 R CB 1.491 31.763 30.300 -0.047 0.000 1.187 369 R HN 0.682 nan 8.270 nan 0.000 0.464 370 E N 1.297 121.584 120.200 0.144 0.000 2.417 370 E HA 0.031 4.381 4.350 0.002 0.000 0.261 370 E C -0.353 176.230 176.600 -0.029 0.000 1.000 370 E CA 0.122 56.540 56.400 0.029 0.000 0.919 370 E CB 0.757 30.453 29.700 -0.008 0.000 0.955 370 E HN 0.275 nan 8.360 nan 0.000 0.455 371 V N 4.943 124.776 119.914 -0.135 0.000 3.539 371 V HA 0.155 4.276 4.120 0.002 0.000 0.262 371 V C -0.197 175.764 176.094 -0.222 0.000 1.381 371 V CA 0.578 62.754 62.300 -0.207 0.000 1.060 371 V CB 1.556 33.177 31.823 -0.336 0.000 0.842 371 V HN 0.565 nan 8.190 nan 0.000 0.445 372 V N -0.971 118.806 119.914 -0.229 0.000 3.120 372 V HA 0.851 4.972 4.120 0.002 0.000 0.303 372 V C -1.398 174.638 176.094 -0.095 0.000 1.238 372 V CA 0.232 62.449 62.300 -0.138 0.000 1.008 372 V CB 2.271 34.012 31.823 -0.135 0.000 1.064 372 V HN 0.101 nan 8.190 nan 0.000 0.434 373 S N 3.481 119.157 115.700 -0.039 0.000 2.540 373 S HA 0.936 5.407 4.470 0.002 0.000 0.275 373 S C -0.713 173.908 174.600 0.034 0.000 1.123 373 S CA 0.134 58.331 58.200 -0.005 0.000 0.907 373 S CB 1.603 64.793 63.200 -0.016 0.000 1.081 373 S HN 2.297 nan 8.310 nan 0.000 0.476 374 A N 2.848 125.721 122.820 0.088 0.000 2.374 374 A HA 0.850 5.171 4.320 0.002 0.000 0.305 374 A C -0.605 177.099 177.584 0.200 0.000 1.053 374 A CA -0.567 51.559 52.037 0.149 0.000 0.726 374 A CB 1.697 20.822 19.000 0.208 0.000 1.229 374 A HN 0.762 nan 8.150 nan 0.000 0.431 375 S N 1.161 116.875 115.700 0.022 0.000 2.599 375 S HA 0.626 5.097 4.470 0.002 0.000 0.287 375 S C -0.750 173.534 174.600 -0.528 0.000 1.105 375 S CA -0.799 57.255 58.200 -0.244 0.000 0.899 375 S CB 1.636 64.710 63.200 -0.210 0.000 1.100 375 S HN 0.752 nan 8.310 nan 0.000 0.482 376 N N 0.212 118.413 118.700 -0.832 0.000 2.407 376 N HA 0.304 5.045 4.740 0.002 0.000 0.277 376 N C -0.422 174.745 175.510 -0.571 0.000 0.995 376 N CA -0.617 51.954 53.050 -0.798 0.000 0.903 376 N CB 0.945 38.704 38.487 -1.213 0.000 1.218 376 N HN 0.606 nan 8.380 nan 0.000 0.487 377 C N 1.775 120.802 119.300 -0.456 0.000 2.906 377 C HA 0.162 4.623 4.460 0.002 0.000 0.274 377 C C 1.537 176.320 174.990 -0.346 0.000 1.257 377 C CA 0.468 59.283 59.018 -0.338 0.000 1.695 377 C CB -1.863 25.747 27.740 -0.217 0.000 1.958 377 C HN 0.939 nan 8.230 nan 0.000 0.619 378 T N 1.559 115.771 114.554 -0.570 0.000 13.920 378 T HA -0.383 3.968 4.350 0.002 0.000 0.417 378 T C 0.457 174.791 174.700 -0.610 0.000 1.442 378 T CA 2.144 63.624 62.100 -1.032 0.000 2.330 378 T CB -1.206 67.192 68.868 -0.784 0.000 2.759 378 T HN 0.517 nan 8.240 nan 0.000 0.364 379 D N -0.106 120.084 120.400 -0.351 0.000 2.402 379 D HA 0.179 4.820 4.640 0.002 0.000 0.216 379 D C 1.287 177.543 176.300 -0.074 0.000 1.128 379 D CA 0.228 54.190 54.000 -0.065 0.000 0.833 379 D CB -0.793 40.035 40.800 0.047 0.000 0.971 379 D HN 0.696 nan 8.370 nan 0.000 0.503 380 W N 1.603 122.759 121.300 -0.240 0.000 2.353 380 W HA -0.148 4.513 4.660 0.001 0.000 0.319 380 W C 2.180 178.565 176.519 -0.224 0.000 1.207 380 W CA 2.010 59.213 57.345 -0.237 0.000 1.291 380 W CB 0.061 29.401 29.460 -0.200 0.000 1.159 380 W HN -0.025 nan 8.180 nan 0.000 0.478 381 Q N -0.468 119.474 119.800 0.238 0.000 2.079 381 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 381 Q C 2.381 178.399 176.000 0.030 0.000 0.974 381 Q CA 1.520 57.409 55.803 0.144 0.000 0.840 381 Q CB -0.783 28.076 28.738 0.201 0.000 0.898 381 Q HN 0.345 nan 8.270 nan 0.000 0.430 382 A N 1.547 124.397 122.820 0.050 0.000 1.917 382 A HA -0.252 4.069 4.320 0.002 0.000 0.219 382 A C 2.043 179.569 177.584 -0.097 0.000 1.182 382 A CA 1.671 53.779 52.037 0.118 0.000 0.633 382 A CB -0.466 18.677 19.000 0.238 0.000 0.819 382 A HN 0.206 nan 8.150 nan 0.000 0.448 383 R N -1.006 119.199 120.500 -0.492 0.000 2.115 383 R HA -0.053 4.288 4.340 0.002 0.000 0.230 383 R C 2.469 178.500 176.300 -0.447 0.000 1.111 383 R CA 1.484 57.102 56.100 -0.803 0.000 0.976 383 R CB -0.165 29.637 30.300 -0.830 0.000 0.870 383 R HN 0.555 nan 8.270 nan 0.000 0.445 384 R N -0.017 120.222 120.500 -0.435 0.000 2.062 384 R HA 0.012 4.352 4.340 0.002 0.000 0.226 384 R C 1.910 178.262 176.300 0.086 0.000 1.125 384 R CA 0.969 56.846 56.100 -0.372 0.000 0.966 384 R CB -0.141 29.855 30.300 -0.506 0.000 0.861 384 R HN 0.155 nan 8.270 nan 0.000 0.433 385 L N 0.964 122.266 121.223 0.132 0.000 2.599 385 L HA 0.081 4.421 4.340 0.002 0.000 0.230 385 L C 0.102 177.127 176.870 0.258 0.000 1.141 385 L CA -0.144 54.850 54.840 0.256 0.000 0.877 385 L CB -0.440 41.778 42.059 0.265 0.000 1.009 385 L HN 0.314 nan 8.230 nan 0.000 0.447 386 N N 1.362 120.215 118.700 0.255 0.000 2.708 386 N HA -0.217 4.524 4.740 0.002 0.000 0.255 386 N C -0.683 175.020 175.510 0.321 0.000 1.046 386 N CA 0.414 53.665 53.050 0.334 0.000 0.715 386 N CB -1.275 37.347 38.487 0.225 0.000 0.895 386 N HN 0.342 nan 8.380 nan 0.000 0.545 387 I N 1.591 122.403 120.570 0.403 0.000 2.328 387 I HA 0.357 4.528 4.170 0.002 0.000 0.287 387 I C 0.814 177.137 176.117 0.342 0.000 1.012 387 I CA -0.508 61.008 61.300 0.359 0.000 1.195 387 I CB 0.947 39.211 38.000 0.440 0.000 1.350 387 I HN 0.102 nan 8.210 nan 0.000 0.464 388 R N 5.495 126.099 120.500 0.174 0.000 2.950 388 R HA 0.805 5.146 4.340 0.002 0.000 0.253 388 R C -1.216 175.208 176.300 0.207 0.000 1.168 388 R CA -0.837 55.317 56.100 0.091 0.000 1.014 388 R CB 2.199 32.367 30.300 -0.220 0.000 1.228 388 R HN 0.474 nan 8.270 nan 0.000 0.487 389 F N -1.179 118.737 119.950 -0.058 0.000 2.662 389 F HA 0.708 5.236 4.527 0.001 0.000 0.312 389 F C -1.453 174.316 175.800 -0.053 0.000 1.113 389 F CA -1.406 56.566 58.000 -0.047 0.000 0.951 389 F CB 1.442 40.423 39.000 -0.032 0.000 1.344 389 F HN 0.574 nan 8.300 nan 0.000 0.462 390 R N 0.189 120.590 120.500 -0.164 0.000 2.643 390 R HA 0.473 4.814 4.340 0.002 0.000 0.269 390 R C -1.393 174.887 176.300 -0.034 0.000 1.037 390 R CA -0.744 55.204 56.100 -0.253 0.000 0.894 390 R CB 2.038 32.232 30.300 -0.178 0.000 1.238 390 R HN 0.627 nan 8.270 nan 0.000 0.459 391 D N 0.925 121.307 120.400 -0.031 0.000 2.277 391 D HA 0.073 4.714 4.640 0.002 0.000 0.209 391 D C -0.128 176.174 176.300 0.003 0.000 0.970 391 D CA 0.805 54.826 54.000 0.036 0.000 0.874 391 D CB 0.538 41.371 40.800 0.055 0.000 0.982 391 D HN 0.332 nan 8.370 nan 0.000 0.504 392 R N 0.504 120.989 120.500 -0.025 0.000 2.670 392 R HA 0.214 4.555 4.340 0.002 0.000 0.289 392 R C 1.067 177.345 176.300 -0.037 0.000 0.965 392 R CA -0.126 55.959 56.100 -0.024 0.000 0.899 392 R CB 1.569 31.856 30.300 -0.022 0.000 1.173 392 R HN -0.063 nan 8.270 nan 0.000 0.456 393 T N -2.056 112.482 114.554 -0.027 0.000 2.977 393 T HA -0.127 4.223 4.350 0.002 0.000 0.271 393 T C 0.648 175.327 174.700 -0.036 0.000 1.105 393 T CA 1.530 63.612 62.100 -0.030 0.000 1.116 393 T CB -0.117 68.739 68.868 -0.020 0.000 0.878 393 T HN 0.484 nan 8.240 nan 0.000 0.509 394 D N 2.052 122.432 120.400 -0.034 0.000 2.084 394 D HA -0.005 4.636 4.640 0.002 0.000 0.199 394 D C 1.116 177.389 176.300 -0.046 0.000 0.981 394 D CA 1.020 54.999 54.000 -0.034 0.000 0.841 394 D CB -0.436 40.347 40.800 -0.027 0.000 0.997 394 D HN 0.814 nan 8.370 nan 0.000 0.454 395 E N 1.393 121.559 120.200 -0.057 0.000 2.459 395 E HA -0.084 4.267 4.350 0.002 0.000 0.264 395 E C 0.080 176.619 176.600 -0.102 0.000 1.055 395 E CA -0.170 56.184 56.400 -0.077 0.000 0.957 395 E CB 0.575 30.220 29.700 -0.091 0.000 0.952 395 E HN -0.001 nan 8.360 nan 0.000 0.448 396 K N 2.809 123.147 120.400 -0.104 0.000 2.401 396 K HA 0.131 4.452 4.320 0.002 0.000 0.278 396 K C -2.204 174.282 176.600 -0.191 0.000 1.018 396 K CA -1.492 54.724 56.287 -0.118 0.000 0.981 396 K CB 0.335 32.781 32.500 -0.091 0.000 0.933 396 K HN 0.332 nan 8.250 nan 0.000 0.477 397 P HA 0.122 nan 4.420 nan 0.000 0.275 397 P C -1.295 175.782 177.300 -0.371 0.000 1.228 397 P CA -0.245 62.666 63.100 -0.316 0.000 0.786 397 P CB 0.743 32.298 31.700 -0.243 0.000 0.927 398 R N 1.154 121.351 120.500 -0.506 0.000 2.892 398 R HA 0.507 4.848 4.340 0.002 0.000 0.265 398 R C -0.794 175.394 176.300 -0.187 0.000 1.025 398 R CA -0.930 54.960 56.100 -0.350 0.000 0.982 398 R CB 0.441 30.614 30.300 -0.213 0.000 1.185 398 R HN 0.221 nan 8.270 nan 0.000 0.484 399 Y N 0.742 121.140 120.300 0.164 0.000 2.497 399 Y HA 0.106 4.657 4.550 0.002 0.000 0.334 399 Y C 1.247 177.386 175.900 0.398 0.000 1.199 399 Y CA -0.175 58.080 58.100 0.258 0.000 1.425 399 Y CB 0.777 39.345 38.460 0.180 0.000 1.291 399 Y HN 0.455 nan 8.280 nan 0.000 0.562 400 V N 0.462 120.689 119.914 0.523 0.000 3.403 400 V HA 0.425 4.546 4.120 0.002 0.000 0.305 400 V C -0.299 175.998 176.094 0.338 0.000 1.060 400 V CA -0.882 61.583 62.300 0.275 0.000 1.053 400 V CB 0.997 32.934 31.823 0.190 0.000 1.198 400 V HN 0.792 nan 8.190 nan 0.000 0.447 401 H N -0.237 118.820 119.070 -0.021 0.000 2.573 401 H HA 0.670 5.227 4.556 0.002 0.000 0.351 401 H C -0.383 174.834 175.328 -0.185 0.000 1.163 401 H CA -0.280 55.709 56.048 -0.098 0.000 1.205 401 H CB 2.078 31.731 29.762 -0.181 0.000 1.605 401 H HN 0.994 nan 8.280 nan 0.000 0.525 402 T N 0.885 115.347 114.554 -0.152 0.000 2.887 402 T HA 0.656 5.007 4.350 0.002 0.000 0.288 402 T C -0.842 173.565 174.700 -0.489 0.000 1.021 402 T CA -0.910 60.953 62.100 -0.397 0.000 1.000 402 T CB 1.497 70.165 68.868 -0.334 0.000 1.034 402 T HN 0.219 nan 8.240 nan 0.000 0.467 403 L N 2.166 122.974 121.223 -0.690 0.000 2.434 403 L HA 0.725 5.066 4.340 0.002 0.000 0.260 403 L C -0.608 175.881 176.870 -0.634 0.000 0.983 403 L CA -0.845 53.684 54.840 -0.519 0.000 0.820 403 L CB 2.355 44.226 42.059 -0.314 0.000 1.361 403 L HN 1.058 nan 8.230 nan 0.000 0.410 404 N N -0.158 118.345 118.700 -0.327 0.000 2.416 404 N HA 0.865 5.606 4.740 0.002 0.000 0.276 404 N C -1.322 174.180 175.510 -0.013 0.000 1.261 404 N CA -0.665 52.297 53.050 -0.146 0.000 0.790 404 N CB 2.409 40.902 38.487 0.010 0.000 1.554 404 N HN 0.568 nan 8.380 nan 0.000 0.481 405 S N -0.172 115.555 115.700 0.046 0.000 2.556 405 S HA 0.404 4.875 4.470 0.002 0.000 0.280 405 S C -1.242 173.385 174.600 0.044 0.000 1.141 405 S CA -0.732 57.500 58.200 0.053 0.000 0.883 405 S CB 0.695 63.938 63.200 0.072 0.000 1.103 405 S HN 0.659 nan 8.310 nan 0.000 0.453 406 T N 3.450 118.026 114.554 0.036 0.000 2.900 406 T HA 0.533 4.884 4.350 0.002 0.000 0.307 406 T C 1.377 176.091 174.700 0.023 0.000 1.065 406 T CA 0.246 62.369 62.100 0.039 0.000 1.105 406 T CB 1.117 70.008 68.868 0.038 0.000 0.979 406 T HN 0.913 nan 8.240 nan 0.000 0.544 407 A N 2.254 125.082 122.820 0.013 0.000 2.050 407 A HA 0.618 4.939 4.320 0.002 0.000 0.214 407 A C 0.408 178.014 177.584 0.037 0.000 1.577 407 A CA 0.123 52.136 52.037 -0.040 0.000 0.752 407 A CB 0.357 19.291 19.000 -0.111 0.000 1.220 407 A HN 0.719 nan 8.150 nan 0.000 0.543 408 I N -0.668 119.926 120.570 0.039 0.000 2.649 408 I HA 0.479 4.650 4.170 0.002 0.000 0.289 408 I C -0.850 175.333 176.117 0.109 0.000 1.222 408 I CA -0.614 60.745 61.300 0.099 0.000 1.046 408 I CB 2.213 40.206 38.000 -0.013 0.000 1.272 408 I HN 0.270 nan 8.210 nan 0.000 0.425 409 A N 3.470 126.377 122.820 0.146 0.000 2.253 409 A HA 0.480 4.801 4.320 0.002 0.000 0.316 409 A C 1.123 178.778 177.584 0.117 0.000 1.327 409 A CA -0.044 52.082 52.037 0.148 0.000 0.917 409 A CB 0.564 19.605 19.000 0.068 0.000 1.162 409 A HN 0.908 nan 8.150 nan 0.000 0.535 410 T N 0.958 115.592 114.554 0.134 0.000 2.699 410 T HA -0.268 4.083 4.350 0.002 0.000 0.268 410 T C 2.017 176.739 174.700 0.036 0.000 1.036 410 T CA 2.467 64.624 62.100 0.094 0.000 1.147 410 T CB -0.956 67.982 68.868 0.117 0.000 0.862 410 T HN 1.094 nan 8.240 nan 0.000 0.446 411 S N 2.769 118.464 115.700 -0.008 0.000 2.392 411 S HA -0.256 4.215 4.470 0.002 0.000 0.225 411 S C 2.223 176.749 174.600 -0.123 0.000 1.041 411 S CA 1.384 59.513 58.200 -0.119 0.000 1.100 411 S CB -0.745 62.313 63.200 -0.237 0.000 1.029 411 S HN 0.627 nan 8.310 nan 0.000 0.424 412 R N 1.655 122.060 120.500 -0.157 0.000 2.148 412 R HA 0.162 4.503 4.340 0.002 0.000 0.227 412 R C 2.659 178.997 176.300 0.063 0.000 1.103 412 R CA 0.929 56.983 56.100 -0.078 0.000 0.983 412 R CB -0.646 29.551 30.300 -0.172 0.000 0.874 412 R HN 0.607 nan 8.270 nan 0.000 0.451 413 A N 1.030 123.923 122.820 0.121 0.000 1.968 413 A HA -0.069 4.252 4.320 0.002 0.000 0.217 413 A C 2.047 179.715 177.584 0.139 0.000 1.169 413 A CA 0.900 53.072 52.037 0.224 0.000 0.638 413 A CB -0.232 18.872 19.000 0.173 0.000 0.812 413 A HN 0.150 nan 8.150 nan 0.000 0.446 414 I N 0.219 120.834 120.570 0.075 0.000 2.353 414 I HA -0.186 3.985 4.170 0.002 0.000 0.248 414 I C 2.527 178.682 176.117 0.063 0.000 1.119 414 I CA 1.317 62.661 61.300 0.074 0.000 1.417 414 I CB -0.148 37.881 38.000 0.048 0.000 1.078 414 I HN 0.340 nan 8.210 nan 0.000 0.421 415 V N -0.595 119.304 119.914 -0.025 0.000 2.358 415 V HA -0.162 3.959 4.120 0.002 0.000 0.246 415 V C 2.591 178.688 176.094 0.005 0.000 1.047 415 V CA 1.603 63.837 62.300 -0.110 0.000 1.035 415 V CB -1.334 30.233 31.823 -0.428 0.000 0.658 415 V HN 0.292 nan 8.190 nan 0.000 0.452 416 A N 0.751 123.605 122.820 0.057 0.000 1.908 416 A HA -0.096 4.225 4.320 0.002 0.000 0.218 416 A C 2.236 179.897 177.584 0.129 0.000 1.181 416 A CA 2.329 54.425 52.037 0.098 0.000 0.627 416 A CB -0.732 18.396 19.000 0.212 0.000 0.818 416 A HN 0.605 nan 8.150 nan 0.000 0.445 417 I N -0.391 120.290 120.570 0.185 0.000 2.252 417 I HA -0.230 3.941 4.170 0.002 0.000 0.245 417 I C 2.395 178.661 176.117 0.249 0.000 1.102 417 I CA 0.931 62.400 61.300 0.282 0.000 1.385 417 I CB -0.273 37.882 38.000 0.258 0.000 1.064 417 I HN 0.307 nan 8.210 nan 0.000 0.414 418 L N 0.222 121.553 121.223 0.181 0.000 1.989 418 L HA -0.236 4.104 4.340 0.002 0.000 0.211 418 L C 2.514 179.469 176.870 0.143 0.000 1.071 418 L CA 1.708 56.651 54.840 0.172 0.000 0.749 418 L CB -0.695 41.466 42.059 0.170 0.000 0.890 418 L HN 0.289 nan 8.230 nan 0.000 0.431 419 E N -0.204 120.048 120.200 0.087 0.000 2.107 419 E HA -0.139 4.211 4.350 0.002 0.000 0.191 419 E C 1.718 178.322 176.600 0.007 0.000 0.982 419 E CA 0.725 57.142 56.400 0.028 0.000 0.809 419 E CB -0.036 29.631 29.700 -0.054 0.000 0.756 419 E HN 0.482 nan 8.360 nan 0.000 0.459 420 N N 0.006 118.686 118.700 -0.033 0.000 2.463 420 N HA -0.045 4.696 4.740 0.002 0.000 0.181 420 N C 0.725 176.103 175.510 -0.220 0.000 1.078 420 N CA 0.687 53.660 53.050 -0.128 0.000 0.902 420 N CB 0.338 38.694 38.487 -0.218 0.000 0.970 420 N HN 0.249 nan 8.380 nan 0.000 0.451 421 H N 0.239 119.403 119.070 0.157 0.000 2.785 421 H HA 0.122 4.679 4.556 0.001 0.000 0.268 421 H C 0.449 175.882 175.328 0.175 0.000 1.153 421 H CA -0.195 55.952 56.048 0.165 0.000 1.111 421 H CB 0.667 30.523 29.762 0.156 0.000 1.633 421 H HN 0.418 nan 8.280 nan 0.000 0.576 422 Q N 0.740 120.704 119.800 0.272 0.000 2.382 422 Q HA 0.352 4.693 4.340 0.002 0.000 0.229 422 Q C -0.536 175.664 176.000 0.334 0.000 1.006 422 Q CA -0.177 55.786 55.803 0.267 0.000 0.916 422 Q CB 1.726 30.621 28.738 0.262 0.000 1.235 422 Q HN 0.218 nan 8.270 nan 0.000 0.512 423 E N -0.020 120.312 120.200 0.219 0.000 2.355 423 E HA 0.059 4.410 4.350 0.002 0.000 0.261 423 E C 0.105 176.518 176.600 -0.312 0.000 0.943 423 E CA -0.647 55.811 56.400 0.096 0.000 0.806 423 E CB 1.458 31.174 29.700 0.027 0.000 1.286 423 E HN 0.830 nan 8.360 nan 0.000 0.424 424 E N 1.026 120.712 120.200 -0.855 0.000 2.070 424 E HA -0.268 4.083 4.350 0.002 0.000 0.197 424 E C 1.213 177.453 176.600 -0.600 0.000 1.004 424 E CA 2.152 57.717 56.400 -1.392 0.000 0.805 424 E CB 0.059 29.009 29.700 -1.249 0.000 0.744 424 E HN 0.542 nan 8.360 nan 0.000 0.451 425 D N -1.376 118.822 120.400 -0.337 0.000 2.348 425 D HA -0.037 4.604 4.640 0.002 0.000 0.216 425 D C 1.369 177.602 176.300 -0.112 0.000 0.970 425 D CA 1.095 54.984 54.000 -0.185 0.000 0.889 425 D CB 0.082 40.806 40.800 -0.125 0.000 0.912 425 D HN 0.419 nan 8.370 nan 0.000 0.524 426 G N -0.382 108.364 108.800 -0.090 0.000 2.195 426 G HA2 -0.240 3.721 3.960 0.002 0.000 0.224 426 G HA3 -0.240 3.721 3.960 0.002 0.000 0.224 426 G C 0.461 175.374 174.900 0.022 0.000 0.990 426 G CA 0.388 45.482 45.100 -0.010 0.000 0.639 426 G HN 0.815 nan 8.290 nan 0.000 0.514 427 T N -0.701 113.861 114.554 0.012 0.000 2.868 427 T HA 0.615 4.966 4.350 0.002 0.000 0.292 427 T C 0.147 174.897 174.700 0.084 0.000 1.028 427 T CA 0.189 62.310 62.100 0.035 0.000 1.059 427 T CB 1.928 70.808 68.868 0.020 0.000 0.991 427 T HN 0.872 nan 8.240 nan 0.000 0.531 428 V N 3.874 123.850 119.914 0.103 0.000 2.555 428 V HA 0.520 4.641 4.120 0.002 0.000 0.302 428 V C 0.358 176.549 176.094 0.161 0.000 1.038 428 V CA -1.054 61.340 62.300 0.157 0.000 0.887 428 V CB 1.744 33.669 31.823 0.170 0.000 0.991 428 V HN 0.875 nan 8.190 nan 0.000 0.434 429 R N 3.364 123.970 120.500 0.177 0.000 2.265 429 R HA 0.523 4.864 4.340 0.002 0.000 0.319 429 R C -1.068 175.284 176.300 0.087 0.000 1.006 429 R CA -0.732 55.459 56.100 0.151 0.000 0.880 429 R CB 1.588 31.974 30.300 0.143 0.000 1.077 429 R HN 0.486 nan 8.270 nan 0.000 0.454 430 I N 5.536 126.218 120.570 0.188 0.000 2.441 430 I HA 0.153 4.324 4.170 0.002 0.000 0.287 430 I C -1.947 174.195 176.117 0.041 0.000 1.049 430 I CA -2.258 59.128 61.300 0.143 0.000 1.381 430 I CB 0.851 39.016 38.000 0.275 0.000 1.409 430 I HN 0.316 nan 8.210 nan 0.000 0.523 431 P HA 0.024 nan 4.420 nan 0.000 0.265 431 P C 0.288 177.216 177.300 -0.620 0.000 1.187 431 P CA -0.031 62.850 63.100 -0.365 0.000 0.766 431 P CB 0.483 32.011 31.700 -0.287 0.000 0.820 432 K N 1.681 121.502 120.400 -0.965 0.000 2.113 432 K HA -0.145 4.176 4.320 0.002 0.000 0.208 432 K C 1.714 177.721 176.600 -0.988 0.000 1.047 432 K CA 1.160 56.393 56.287 -1.757 0.000 0.928 432 K CB -0.718 30.987 32.500 -1.326 0.000 0.716 432 K HN 0.207 nan 8.250 nan 0.000 0.446 433 V N 1.593 121.157 119.914 -0.583 0.000 2.828 433 V HA -0.181 3.940 4.120 0.002 0.000 0.260 433 V C 1.516 177.399 176.094 -0.351 0.000 1.101 433 V CA 1.499 63.556 62.300 -0.405 0.000 1.123 433 V CB -0.217 31.359 31.823 -0.412 0.000 0.704 433 V HN 0.292 nan 8.190 nan 0.000 0.493 434 L N -2.043 118.969 121.223 -0.351 0.000 2.554 434 L HA 0.072 4.413 4.340 0.002 0.000 0.225 434 L C 2.146 179.084 176.870 0.114 0.000 1.104 434 L CA 0.033 54.822 54.840 -0.086 0.000 0.866 434 L CB -0.320 41.637 42.059 -0.169 0.000 1.047 434 L HN 0.394 nan 8.230 nan 0.000 0.468 435 W N 1.834 123.054 121.300 -0.134 0.000 2.321 435 W HA -0.227 4.434 4.660 0.001 0.000 0.306 435 W C 2.452 178.862 176.519 -0.181 0.000 1.217 435 W CA 1.235 58.482 57.345 -0.163 0.000 1.257 435 W CB -0.797 28.590 29.460 -0.122 0.000 1.145 435 W HN 0.277 nan 8.180 nan 0.000 0.509 436 K N -0.909 119.496 120.400 0.009 0.000 2.442 436 K HA -0.185 4.136 4.320 0.002 0.000 0.198 436 K C 1.307 177.710 176.600 -0.327 0.000 1.044 436 K CA 1.625 57.785 56.287 -0.213 0.000 0.948 436 K CB -0.838 31.432 32.500 -0.383 0.000 0.762 436 K HN 0.210 nan 8.250 nan 0.000 0.472 437 Y N 0.975 121.253 120.300 -0.036 0.000 2.535 437 Y HA 0.039 4.590 4.550 0.002 0.000 0.264 437 Y C 2.565 178.389 175.900 -0.125 0.000 1.087 437 Y CA 0.720 58.788 58.100 -0.053 0.000 1.285 437 Y CB 0.582 39.020 38.460 -0.036 0.000 1.200 437 Y HN 0.259 nan 8.280 nan 0.000 0.514 438 T N -4.019 110.470 114.554 -0.107 0.000 3.037 438 T HA 0.451 4.802 4.350 0.002 0.000 0.252 438 T C 1.948 176.321 174.700 -0.544 0.000 1.073 438 T CA 0.733 62.521 62.100 -0.521 0.000 1.091 438 T CB 0.073 68.242 68.868 -1.164 0.000 0.935 438 T HN 0.456 nan 8.240 nan 0.000 0.488 439 G N 2.483 111.113 108.800 -0.284 0.000 5.155 439 G HA2 -0.265 3.695 3.960 0.002 0.000 0.239 439 G HA3 -0.265 3.695 3.960 0.002 0.000 0.239 439 G C 0.089 174.871 174.900 -0.198 0.000 1.409 439 G CA 0.098 45.105 45.100 -0.156 0.000 0.927 439 G HN 1.039 nan 8.290 nan 0.000 0.710 440 F N 1.942 121.855 119.950 -0.061 0.000 2.563 440 F HA 0.678 5.206 4.527 0.002 0.000 0.363 440 F C 1.272 176.961 175.800 -0.185 0.000 1.123 440 F CA 0.192 58.124 58.000 -0.113 0.000 1.307 440 F CB 0.536 39.507 39.000 -0.047 0.000 1.115 440 F HN 0.174 nan 8.300 nan 0.000 0.592 441 K N 0.883 121.203 120.400 -0.134 0.000 2.393 441 K HA 0.054 4.375 4.320 0.002 0.000 0.193 441 K C 0.059 176.725 176.600 0.111 0.000 1.026 441 K CA 0.527 56.608 56.287 -0.344 0.000 1.064 441 K CB 0.072 32.102 32.500 -0.784 0.000 0.833 441 K HN 0.843 nan 8.250 nan 0.000 0.521 442 E N 0.346 120.681 120.200 0.225 0.000 2.403 442 E HA 0.137 4.488 4.350 0.002 0.000 0.280 442 E C -1.595 175.079 176.600 0.124 0.000 1.101 442 E CA -0.617 55.907 56.400 0.207 0.000 0.856 442 E CB 0.717 30.489 29.700 0.120 0.000 1.303 442 E HN -0.062 nan 8.360 nan 0.000 0.441 443 I N 2.152 122.760 120.570 0.064 0.000 2.382 443 I HA 0.342 4.513 4.170 0.002 0.000 0.286 443 I C 0.456 176.559 176.117 -0.023 0.000 1.002 443 I CA -1.214 60.052 61.300 -0.057 0.000 1.135 443 I CB 1.634 39.589 38.000 -0.074 0.000 1.288 443 I HN 0.472 nan 8.210 nan 0.000 0.448 444 V N 4.582 124.468 119.914 -0.047 0.000 2.834 444 V HA 0.672 4.793 4.120 0.002 0.000 0.313 444 V C -2.506 173.567 176.094 -0.035 0.000 1.060 444 V CA -2.078 60.204 62.300 -0.029 0.000 0.989 444 V CB 1.102 32.906 31.823 -0.031 0.000 1.041 444 V HN 0.451 nan 8.190 nan 0.000 0.459 445 P HA 0.326 nan 4.420 nan 0.000 0.271 445 P C -0.523 176.760 177.300 -0.029 0.000 1.238 445 P CA 0.055 63.141 63.100 -0.024 0.000 0.794 445 P CB 0.442 32.128 31.700 -0.022 0.000 0.959 446 V N -2.880 117.019 119.914 -0.024 0.000 3.158 446 V HA 0.535 4.656 4.120 0.002 0.000 0.315 446 V C 0.171 176.253 176.094 -0.020 0.000 1.148 446 V CA -1.011 61.275 62.300 -0.024 0.000 1.042 446 V CB 1.171 32.980 31.823 -0.024 0.000 1.101 446 V HN 0.267 nan 8.190 nan 0.000 0.448 447 E N 0.000 120.189 120.200 -0.019 0.000 2.725 447 E HA 0.000 4.351 4.350 0.002 0.000 0.291 447 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 447 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440