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 3ele_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXVVNESXYQ LGSVRSAIRE LFEYGKKRAA IVGKENVYDF SIGNPSIPAP DATA SEQUENCE QIVNDTIKEL VTDYDSVALH GYTSAQGDVE TRAAIAEFLN NTHGTHFNAD DATA SEQUENCE NLYXTXGAAA SLSICFRALT SDAYDEFITI APYFPEYKVF VNAAGARLVE DATA SEQUENCE VPADTEHFQI DFDALEERIN AHTRGVIINS PNNPSGTVYS EETIKKLSDL DATA SEQUENCE LEKKSKEIGR PIFIIADEPY REIVYDGIKV PFVTKYYDNT LVCYSYSKSL DATA SEQUENCE SLPGERIGYV LVPDEVYDKA ELYAAVCGAG RALGYVCAPS LFQKXIVKCQ DATA SEQUENCE GATGDINAYK ENRDLLYEGL TRIGYHCFKP DGAFYXFVKA LEDDSNAFCE DATA SEQUENCE KAKEEDVLIV AADGFGCPGW VRISYCVDRE XIKHSXPAFE KIYKKYNK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.878 174.900 -0.037 0.000 0.946 0 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 V N -0.140 119.767 119.914 -0.011 0.000 3.295 3 V HA 0.530 4.649 4.120 -0.001 0.000 0.308 3 V C 0.414 176.522 176.094 0.022 0.000 1.068 3 V CA -0.474 61.836 62.300 0.016 0.000 1.062 3 V CB 0.924 32.774 31.823 0.046 0.000 1.162 3 V HN 0.513 nan 8.190 nan 0.000 0.456 4 N N 1.082 119.806 118.700 0.040 0.000 2.452 4 N HA 0.024 4.764 4.740 -0.001 0.000 0.266 4 N C 0.891 176.447 175.510 0.077 0.000 1.209 4 N CA 0.328 53.404 53.050 0.044 0.000 0.929 4 N CB 0.972 39.483 38.487 0.039 0.000 1.063 4 N HN 0.844 nan 8.380 nan 0.000 0.472 5 E N 1.354 121.591 120.200 0.063 0.000 2.110 5 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 5 E C 0.845 177.526 176.600 0.135 0.000 0.988 5 E CA 0.711 57.173 56.400 0.103 0.000 0.804 5 E CB 0.017 29.749 29.700 0.054 0.000 0.745 5 E HN 0.742 nan 8.360 nan 0.000 0.458 9 Q N 1.020 120.766 119.800 -0.090 0.000 2.061 9 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 9 Q C 2.049 177.944 176.000 -0.175 0.000 0.984 9 Q CA 1.983 57.695 55.803 -0.151 0.000 0.846 9 Q CB -0.553 28.189 28.738 0.006 0.000 0.902 9 Q HN 0.573 nan 8.270 nan 0.000 0.421 10 L N 0.306 121.464 121.223 -0.108 0.000 2.042 10 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 10 L C 2.055 178.854 176.870 -0.117 0.000 1.076 10 L CA 2.196 56.979 54.840 -0.094 0.000 0.749 10 L CB -0.895 41.133 42.059 -0.051 0.000 0.893 10 L HN 0.264 nan 8.230 nan 0.000 0.432 11 G N -2.371 106.341 108.800 -0.147 0.000 2.572 11 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 11 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.216 11 G C 1.447 176.227 174.900 -0.200 0.000 1.133 11 G CA 0.752 45.766 45.100 -0.143 0.000 0.791 11 G HN 0.549 nan 8.290 nan 0.000 0.538 12 S N -0.919 114.587 115.700 -0.323 0.000 2.502 12 S HA 0.229 4.698 4.470 -0.001 0.000 0.215 12 S C 0.778 175.266 174.600 -0.187 0.000 1.009 12 S CA -0.176 57.837 58.200 -0.312 0.000 0.908 12 S CB 0.301 63.149 63.200 -0.586 0.000 0.801 12 S HN 0.082 nan 8.310 nan 0.000 0.505 13 V N 3.515 123.331 119.914 -0.163 0.000 2.485 13 V HA 0.537 4.656 4.120 -0.001 0.000 0.287 13 V C 0.675 176.719 176.094 -0.084 0.000 1.022 13 V CA 0.190 62.426 62.300 -0.107 0.000 1.067 13 V CB -0.218 31.545 31.823 -0.100 0.000 0.967 13 V HN 0.724 nan 8.190 nan 0.000 0.479 14 R N 4.380 124.843 120.500 -0.062 0.000 2.438 14 R HA 0.551 4.890 4.340 -0.001 0.000 0.287 14 R C 0.410 176.684 176.300 -0.043 0.000 1.077 14 R CA 0.458 56.533 56.100 -0.041 0.000 1.034 14 R CB 0.778 31.064 30.300 -0.023 0.000 0.993 14 R HN 0.960 nan 8.270 nan 0.000 0.459 15 S N 1.175 116.856 115.700 -0.031 0.000 2.474 15 S HA 0.427 4.897 4.470 -0.001 0.000 0.276 15 S C 1.510 176.108 174.600 -0.003 0.000 1.227 15 S CA -0.000 58.180 58.200 -0.033 0.000 1.050 15 S CB 0.778 63.965 63.200 -0.022 0.000 0.939 15 S HN 1.011 nan 8.310 nan 0.000 0.490 16 A N 5.749 128.559 122.820 -0.016 0.000 1.969 16 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 16 A C 1.806 179.421 177.584 0.051 0.000 1.169 16 A CA 1.146 53.187 52.037 0.006 0.000 0.635 16 A CB -0.547 18.446 19.000 -0.012 0.000 0.810 16 A HN 0.906 nan 8.150 nan 0.000 0.445 17 I N -0.663 119.944 120.570 0.062 0.000 2.286 17 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 17 I C 3.211 179.422 176.117 0.157 0.000 1.104 17 I CA 1.221 62.595 61.300 0.123 0.000 1.397 17 I CB -0.490 37.589 38.000 0.132 0.000 1.072 17 I HN 0.419 nan 8.210 nan 0.000 0.417 18 R N 0.844 121.417 120.500 0.122 0.000 2.096 18 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 18 R C 1.993 178.418 176.300 0.209 0.000 1.127 18 R CA 1.872 58.069 56.100 0.161 0.000 0.968 18 R CB -1.332 29.027 30.300 0.097 0.000 0.861 18 R HN 0.396 nan 8.270 nan 0.000 0.440 19 E N 0.140 120.420 120.200 0.135 0.000 2.077 19 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 19 E C 1.933 178.625 176.600 0.152 0.000 0.989 19 E CA 1.300 57.770 56.400 0.116 0.000 0.800 19 E CB -0.256 29.480 29.700 0.060 0.000 0.746 19 E HN 0.381 nan 8.360 nan 0.000 0.452 20 L N -0.062 121.255 121.223 0.155 0.000 2.046 20 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 20 L C 2.072 179.087 176.870 0.241 0.000 1.077 20 L CA 1.718 56.669 54.840 0.185 0.000 0.747 20 L CB -0.880 41.273 42.059 0.157 0.000 0.896 20 L HN 0.294 nan 8.230 nan 0.000 0.432 21 F N 0.370 120.385 119.950 0.109 0.000 2.134 21 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 21 F C 2.340 178.177 175.800 0.062 0.000 1.097 21 F CA 1.801 59.849 58.000 0.080 0.000 1.264 21 F CB -0.194 38.846 39.000 0.067 0.000 1.001 21 F HN 0.153 nan 8.300 nan 0.000 0.479 22 E N -0.552 119.651 120.200 0.005 0.000 2.106 22 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 22 E C 2.065 178.613 176.600 -0.087 0.000 0.984 22 E CA 1.368 57.712 56.400 -0.094 0.000 0.806 22 E CB -1.076 28.657 29.700 0.054 0.000 0.750 22 E HN 0.642 nan 8.360 nan 0.000 0.458 23 Y N 1.492 121.735 120.300 -0.094 0.000 2.165 23 Y HA -0.158 4.392 4.550 -0.001 0.000 0.286 23 Y C 2.314 178.137 175.900 -0.130 0.000 1.155 23 Y CA 1.939 59.988 58.100 -0.085 0.000 1.164 23 Y CB -0.595 37.842 38.460 -0.039 0.000 0.978 23 Y HN 0.022 nan 8.280 nan 0.000 0.513 24 G N 0.188 108.879 108.800 -0.181 0.000 2.422 24 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 24 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 24 G C 1.679 176.358 174.900 -0.367 0.000 1.146 24 G CA 0.968 45.894 45.100 -0.289 0.000 0.769 24 G HN 0.394 nan 8.290 nan 0.000 0.547 25 K N 0.392 120.550 120.400 -0.403 0.000 2.057 25 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 25 K C 2.555 178.990 176.600 -0.276 0.000 1.050 25 K CA 1.110 57.189 56.287 -0.347 0.000 0.935 25 K CB -0.124 32.151 32.500 -0.375 0.000 0.715 25 K HN 0.214 nan 8.250 nan 0.000 0.439 26 K N 0.391 120.622 120.400 -0.282 0.000 2.057 26 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 26 K C 2.182 178.603 176.600 -0.299 0.000 1.049 26 K CA 0.930 57.067 56.287 -0.250 0.000 0.931 26 K CB 0.010 32.381 32.500 -0.216 0.000 0.714 26 K HN -0.010 nan 8.250 nan 0.000 0.440 27 R N 0.572 120.807 120.500 -0.442 0.000 2.096 27 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 27 R C 2.265 178.394 176.300 -0.285 0.000 1.127 27 R CA 1.286 57.141 56.100 -0.409 0.000 0.968 27 R CB -0.790 29.182 30.300 -0.546 0.000 0.861 27 R HN 0.237 nan 8.270 nan 0.000 0.440 28 A N 1.251 123.906 122.820 -0.276 0.000 1.917 28 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 28 A C 2.290 179.768 177.584 -0.176 0.000 1.182 28 A CA 1.974 53.877 52.037 -0.223 0.000 0.633 28 A CB -0.561 18.309 19.000 -0.216 0.000 0.819 28 A HN 0.346 nan 8.150 nan 0.000 0.448 29 A N -1.101 121.620 122.820 -0.166 0.000 2.172 29 A HA 0.151 4.471 4.320 -0.001 0.000 0.216 29 A C 1.895 179.411 177.584 -0.113 0.000 1.154 29 A CA 1.337 53.298 52.037 -0.127 0.000 0.701 29 A CB -0.428 18.503 19.000 -0.116 0.000 0.789 29 A HN 0.549 nan 8.150 nan 0.000 0.465 30 I N -1.224 119.269 120.570 -0.130 0.000 3.132 30 I HA -0.028 4.142 4.170 -0.001 0.000 0.255 30 I C 2.014 178.070 176.117 -0.102 0.000 1.118 30 I CA 0.926 62.161 61.300 -0.108 0.000 1.463 30 I CB 0.057 37.989 38.000 -0.114 0.000 1.356 30 I HN 0.147 nan 8.210 nan 0.000 0.463 31 V N -0.996 118.842 119.914 -0.126 0.000 3.650 31 V HA 0.555 4.674 4.120 -0.001 0.000 0.271 31 V C 0.772 176.788 176.094 -0.130 0.000 1.281 31 V CA 0.185 62.414 62.300 -0.118 0.000 1.120 31 V CB -0.864 30.882 31.823 -0.129 0.000 0.856 31 V HN 0.532 nan 8.190 nan 0.000 0.443 32 G N 0.360 109.075 108.800 -0.141 0.000 2.788 32 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 32 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 32 G C -0.068 174.724 174.900 -0.181 0.000 1.147 32 G CA -0.132 44.884 45.100 -0.140 0.000 0.755 32 G HN 0.322 nan 8.290 nan 0.000 0.634 33 K N 0.861 121.162 120.400 -0.165 0.000 2.074 33 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 33 K C 2.339 178.808 176.600 -0.218 0.000 1.048 33 K CA 2.240 58.419 56.287 -0.180 0.000 0.926 33 K CB -0.495 31.924 32.500 -0.135 0.000 0.713 33 K HN 0.787 nan 8.250 nan 0.000 0.444 34 E N 0.306 120.385 120.200 -0.202 0.000 2.338 34 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 34 E C 0.633 177.071 176.600 -0.270 0.000 1.007 34 E CA 0.821 57.085 56.400 -0.227 0.000 0.849 34 E CB 0.029 29.591 29.700 -0.231 0.000 0.774 34 E HN 0.340 nan 8.360 nan 0.000 0.506 35 N N 0.086 118.582 118.700 -0.340 0.000 2.238 35 N HA 0.089 4.828 4.740 -0.001 0.000 0.222 35 N C -1.174 173.852 175.510 -0.806 0.000 1.133 35 N CA 0.100 52.874 53.050 -0.460 0.000 0.854 35 N CB 1.601 39.972 38.487 -0.194 0.000 1.041 35 N HN -0.100 nan 8.380 nan 0.000 0.510 36 V N 1.598 121.001 119.914 -0.852 0.000 2.444 36 V HA 0.322 4.442 4.120 -0.001 0.000 0.294 36 V C -1.150 174.480 176.094 -0.773 0.000 1.022 36 V CA -0.755 61.119 62.300 -0.710 0.000 0.850 36 V CB 1.131 32.719 31.823 -0.392 0.000 0.992 36 V HN 0.041 nan 8.190 nan 0.000 0.426 37 Y N 2.027 122.258 120.300 -0.116 0.000 2.717 37 Y HA 0.459 5.009 4.550 -0.001 0.000 0.329 37 Y C 0.178 175.857 175.900 -0.368 0.000 1.017 37 Y CA -1.433 56.526 58.100 -0.236 0.000 1.275 37 Y CB 0.605 39.060 38.460 -0.007 0.000 1.109 37 Y HN 0.602 nan 8.280 nan 0.000 0.511 38 D N 2.671 122.860 120.400 -0.351 0.000 2.411 38 D HA 0.221 4.860 4.640 -0.001 0.000 0.225 38 D C -0.779 175.355 176.300 -0.277 0.000 1.156 38 D CA -0.304 53.589 54.000 -0.179 0.000 0.874 38 D CB 0.142 40.912 40.800 -0.051 0.000 1.034 38 D HN 0.301 nan 8.370 nan 0.000 0.502 39 F N 1.954 122.042 119.950 0.230 0.000 2.908 39 F HA 0.157 4.683 4.527 -0.001 0.000 0.328 39 F C 1.858 177.803 175.800 0.241 0.000 1.211 39 F CA -0.479 57.667 58.000 0.244 0.000 1.291 39 F CB 0.035 39.201 39.000 0.278 0.000 0.962 39 F HN 0.258 nan 8.300 nan 0.000 0.505 40 S N 1.220 117.125 115.700 0.341 0.000 2.288 40 S HA 0.133 4.603 4.470 -0.001 0.000 0.191 40 S C 0.916 175.691 174.600 0.292 0.000 1.028 40 S CA -0.057 58.330 58.200 0.313 0.000 1.030 40 S CB -0.669 62.708 63.200 0.296 0.000 0.932 40 S HN 0.303 nan 8.310 nan 0.000 0.463 41 I N 0.705 121.411 120.570 0.226 0.000 2.634 41 I HA 0.625 4.795 4.170 -0.001 0.000 0.284 41 I C 0.578 176.812 176.117 0.196 0.000 1.124 41 I CA -0.391 61.006 61.300 0.162 0.000 1.417 41 I CB 0.610 38.594 38.000 -0.026 0.000 1.396 41 I HN 0.397 nan 8.210 nan 0.000 0.571 42 G N 5.167 114.154 108.800 0.312 0.000 3.939 42 G HA2 0.252 4.212 3.960 -0.001 0.000 0.268 42 G HA3 0.252 4.212 3.960 -0.001 0.000 0.268 42 G C -0.277 174.789 174.900 0.277 0.000 1.172 42 G CA -0.633 44.729 45.100 0.436 0.000 1.614 42 G HN 0.825 nan 8.290 nan 0.000 0.639 43 N N 1.649 120.377 118.700 0.047 0.000 2.455 43 N HA 0.320 5.059 4.740 -0.001 0.000 0.280 43 N C -2.624 172.808 175.510 -0.130 0.000 1.055 43 N CA -1.404 51.639 53.050 -0.012 0.000 0.961 43 N CB 1.591 40.035 38.487 -0.071 0.000 1.121 43 N HN 0.034 nan 8.380 nan 0.000 0.476 44 P HA -0.068 nan 4.420 nan 0.000 0.260 44 P C 0.145 177.407 177.300 -0.064 0.000 1.172 44 P CA 0.305 63.354 63.100 -0.086 0.000 0.760 44 P CB 0.518 32.265 31.700 0.079 0.000 0.773 45 S N 2.981 118.644 115.700 -0.061 0.000 2.502 45 S HA 0.102 4.572 4.470 -0.001 0.000 0.215 45 S C 0.901 175.446 174.600 -0.091 0.000 1.009 45 S CA -0.300 57.859 58.200 -0.069 0.000 0.908 45 S CB -0.514 62.640 63.200 -0.077 0.000 0.801 45 S HN 0.510 nan 8.310 nan 0.000 0.505 46 I N 0.827 121.324 120.570 -0.121 0.000 2.532 46 I HA 0.578 4.747 4.170 -0.001 0.000 0.292 46 I C -2.670 173.421 176.117 -0.042 0.000 1.014 46 I CA -2.546 58.663 61.300 -0.152 0.000 1.340 46 I CB 0.884 38.702 38.000 -0.304 0.000 1.422 46 I HN -0.144 nan 8.210 nan 0.000 0.528 47 P HA 0.226 nan 4.420 nan 0.000 0.276 47 P C -0.497 176.812 177.300 0.015 0.000 1.244 47 P CA -0.341 62.756 63.100 -0.005 0.000 0.801 47 P CB 0.959 32.655 31.700 -0.007 0.000 1.006 48 A N 3.517 126.352 122.820 0.025 0.000 2.445 48 A HA 0.389 4.709 4.320 -0.001 0.000 0.242 48 A C -1.755 175.849 177.584 0.034 0.000 1.075 48 A CA -0.956 51.104 52.037 0.038 0.000 0.777 48 A CB -1.402 17.620 19.000 0.037 0.000 1.013 48 A HN 0.477 nan 8.150 nan 0.000 0.493 49 P HA 0.042 nan 4.420 nan 0.000 0.269 49 P C 0.284 177.601 177.300 0.028 0.000 1.215 49 P CA -0.171 62.950 63.100 0.034 0.000 0.780 49 P CB 0.531 32.256 31.700 0.041 0.000 0.898 50 Q N 0.895 120.709 119.800 0.022 0.000 2.234 50 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 50 Q C 1.766 177.776 176.000 0.017 0.000 0.980 50 Q CA 1.079 56.893 55.803 0.019 0.000 0.869 50 Q CB -0.635 28.112 28.738 0.015 0.000 0.912 50 Q HN 0.457 nan 8.270 nan 0.000 0.436 51 I N 0.048 120.629 120.570 0.017 0.000 2.335 51 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 51 I C 1.980 178.102 176.117 0.009 0.000 1.129 51 I CA 0.847 62.154 61.300 0.011 0.000 1.402 51 I CB -0.185 37.821 38.000 0.011 0.000 1.069 51 I HN -0.095 nan 8.210 nan 0.000 0.424 52 V N 0.888 120.813 119.914 0.018 0.000 2.229 52 V HA -0.281 3.838 4.120 -0.001 0.000 0.243 52 V C 2.276 178.389 176.094 0.031 0.000 1.042 52 V CA 2.254 64.571 62.300 0.028 0.000 1.000 52 V CB -0.952 30.898 31.823 0.044 0.000 0.637 52 V HN 0.418 nan 8.190 nan 0.000 0.446 53 N N 0.210 118.929 118.700 0.032 0.000 2.142 53 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 53 N C 1.532 177.048 175.510 0.011 0.000 1.023 53 N CA 1.420 54.486 53.050 0.026 0.000 0.852 53 N CB -0.529 37.974 38.487 0.027 0.000 0.998 53 N HN 0.445 nan 8.380 nan 0.000 0.424 54 D N -0.266 120.139 120.400 0.008 0.000 2.123 54 D HA -0.080 4.560 4.640 -0.001 0.000 0.196 54 D C 1.646 177.943 176.300 -0.005 0.000 0.992 54 D CA 1.155 55.157 54.000 0.003 0.000 0.833 54 D CB -0.501 40.302 40.800 0.005 0.000 0.954 54 D HN 0.239 nan 8.370 nan 0.000 0.455 55 T N 0.826 115.375 114.554 -0.008 0.000 2.777 55 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 55 T C 2.216 176.892 174.700 -0.041 0.000 1.040 55 T CA 0.442 62.529 62.100 -0.021 0.000 1.141 55 T CB -0.127 68.725 68.868 -0.026 0.000 0.868 55 T HN 0.158 nan 8.240 nan 0.000 0.444 56 I N 0.714 121.258 120.570 -0.043 0.000 2.286 56 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 56 I C 2.501 178.586 176.117 -0.054 0.000 1.115 56 I CA 1.343 62.599 61.300 -0.074 0.000 1.392 56 I CB -0.254 37.711 38.000 -0.060 0.000 1.065 56 I HN 0.210 nan 8.210 nan 0.000 0.418 57 K N 0.676 121.061 120.400 -0.026 0.000 2.025 57 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 57 K C 1.997 178.589 176.600 -0.014 0.000 1.049 57 K CA 1.449 57.726 56.287 -0.016 0.000 0.933 57 K CB -0.145 32.352 32.500 -0.006 0.000 0.714 57 K HN 0.330 nan 8.250 nan 0.000 0.438 58 E N 0.792 120.984 120.200 -0.013 0.000 2.150 58 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 58 E C 1.984 178.586 176.600 0.003 0.000 0.985 58 E CA 0.759 57.157 56.400 -0.003 0.000 0.814 58 E CB 0.014 29.714 29.700 -0.000 0.000 0.752 58 E HN 0.207 nan 8.360 nan 0.000 0.466 59 L N 0.073 121.282 121.223 -0.024 0.000 2.023 59 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 59 L C 2.389 179.234 176.870 -0.041 0.000 1.073 59 L CA 0.612 55.428 54.840 -0.040 0.000 0.745 59 L CB -0.279 41.689 42.059 -0.152 0.000 0.900 59 L HN 0.035 nan 8.230 nan 0.000 0.435 60 V N -0.428 119.450 119.914 -0.060 0.000 2.392 60 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 60 V C 2.456 178.549 176.094 -0.001 0.000 1.059 60 V CA 2.324 64.603 62.300 -0.035 0.000 1.051 60 V CB -0.720 31.093 31.823 -0.016 0.000 0.658 60 V HN 0.514 nan 8.190 nan 0.000 0.455 61 T N -0.863 113.693 114.554 0.003 0.000 2.894 61 T HA -0.077 4.273 4.350 -0.001 0.000 0.258 61 T C 1.510 176.218 174.700 0.013 0.000 1.043 61 T CA 1.342 63.447 62.100 0.008 0.000 1.141 61 T CB -0.146 68.724 68.868 0.004 0.000 0.873 61 T HN 0.481 nan 8.240 nan 0.000 0.449 62 D N -0.495 119.919 120.400 0.023 0.000 2.369 62 D HA 0.103 4.742 4.640 -0.001 0.000 0.231 62 D C 0.378 176.693 176.300 0.025 0.000 0.967 62 D CA 0.248 54.258 54.000 0.016 0.000 0.905 62 D CB -0.297 40.511 40.800 0.013 0.000 1.044 62 D HN 0.280 nan 8.370 nan 0.000 0.487 63 Y N 2.284 122.542 120.300 -0.071 0.000 2.425 63 Y HA 0.087 4.636 4.550 -0.001 0.000 0.331 63 Y C 0.322 176.166 175.900 -0.095 0.000 1.157 63 Y CA -0.804 57.244 58.100 -0.086 0.000 1.372 63 Y CB 0.441 38.832 38.460 -0.114 0.000 1.253 63 Y HN -0.200 nan 8.280 nan 0.000 0.536 64 D N 2.663 123.092 120.400 0.047 0.000 2.533 64 D HA -0.090 4.550 4.640 -0.001 0.000 0.236 64 D C 1.146 177.507 176.300 0.101 0.000 1.137 64 D CA 0.892 54.922 54.000 0.049 0.000 0.867 64 D CB 1.144 41.934 40.800 -0.016 0.000 1.170 64 D HN 0.595 nan 8.370 nan 0.000 0.474 65 S N 2.221 117.947 115.700 0.043 0.000 2.370 65 S HA -0.151 4.318 4.470 -0.001 0.000 0.226 65 S C 1.877 176.510 174.600 0.054 0.000 1.033 65 S CA 1.208 59.429 58.200 0.035 0.000 1.011 65 S CB -0.104 63.156 63.200 0.099 0.000 0.852 65 S HN 0.450 nan 8.310 nan 0.000 0.457 66 V N 1.834 121.783 119.914 0.059 0.000 2.307 66 V HA -0.109 4.010 4.120 -0.001 0.000 0.245 66 V C 2.786 178.907 176.094 0.044 0.000 1.045 66 V CA 1.794 64.126 62.300 0.053 0.000 1.024 66 V CB -1.284 30.563 31.823 0.040 0.000 0.651 66 V HN 0.591 nan 8.190 nan 0.000 0.449 67 A N -0.245 122.619 122.820 0.073 0.000 1.929 67 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 67 A C 2.131 179.742 177.584 0.045 0.000 1.176 67 A CA 1.731 53.842 52.037 0.124 0.000 0.628 67 A CB -0.523 18.616 19.000 0.232 0.000 0.816 67 A HN 0.436 nan 8.150 nan 0.000 0.444 68 L N -0.588 120.599 121.223 -0.061 0.000 2.046 68 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 68 L C 1.824 178.414 176.870 -0.466 0.000 1.077 68 L CA 2.062 56.614 54.840 -0.480 0.000 0.747 68 L CB -0.665 41.041 42.059 -0.589 0.000 0.896 68 L HN 0.545 nan 8.230 nan 0.000 0.432 69 H N -1.015 117.984 119.070 -0.119 0.000 2.551 69 H HA 0.375 4.931 4.556 -0.001 0.000 0.271 69 H C 0.951 176.191 175.328 -0.146 0.000 0.984 69 H CA 0.331 56.298 56.048 -0.135 0.000 1.164 69 H CB -0.421 29.270 29.762 -0.117 0.000 1.437 69 H HN 0.377 nan 8.280 nan 0.000 0.550 70 G N 0.107 108.888 108.800 -0.032 0.000 2.606 70 G HA2 0.140 4.099 3.960 -0.001 0.000 0.252 70 G HA3 0.140 4.099 3.960 -0.001 0.000 0.252 70 G C -0.797 174.078 174.900 -0.042 0.000 1.206 70 G CA -0.453 44.611 45.100 -0.060 0.000 0.861 70 G HN 0.115 nan 8.290 nan 0.000 0.561 71 Y N 0.448 120.761 120.300 0.023 0.000 2.620 71 Y HA 0.202 4.752 4.550 -0.001 0.000 0.330 71 Y C 1.790 177.694 175.900 0.006 0.000 1.186 71 Y CA 0.243 58.352 58.100 0.016 0.000 1.467 71 Y CB 0.261 38.734 38.460 0.021 0.000 1.262 71 Y HN 0.627 nan 8.280 nan 0.000 0.550 72 T N -0.833 113.816 114.554 0.158 0.000 2.810 72 T HA 0.462 4.811 4.350 -0.001 0.000 0.277 72 T C 0.391 175.134 174.700 0.072 0.000 0.973 72 T CA -0.742 61.405 62.100 0.079 0.000 0.949 72 T CB 0.753 69.636 68.868 0.025 0.000 1.075 72 T HN 0.664 nan 8.240 nan 0.000 0.537 73 S N 0.077 115.797 115.700 0.033 0.000 2.589 73 S HA 0.401 4.871 4.470 -0.001 0.000 0.265 73 S C 1.840 176.428 174.600 -0.019 0.000 1.342 73 S CA -0.469 57.740 58.200 0.015 0.000 1.005 73 S CB 0.017 63.229 63.200 0.019 0.000 0.909 73 S HN 1.186 nan 8.310 nan 0.000 0.555 74 A N 1.463 124.273 122.820 -0.017 0.000 1.917 74 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 74 A C 2.379 179.800 177.584 -0.271 0.000 1.182 74 A CA 1.814 53.827 52.037 -0.041 0.000 0.633 74 A CB -0.943 18.096 19.000 0.064 0.000 0.819 74 A HN 0.953 nan 8.150 nan 0.000 0.448 75 Q N -0.785 118.863 119.800 -0.254 0.000 2.425 75 Q HA 0.353 4.692 4.340 -0.001 0.000 0.204 75 Q C 0.777 176.585 176.000 -0.319 0.000 0.933 75 Q CA 0.992 56.495 55.803 -0.501 0.000 0.939 75 Q CB -0.678 28.067 28.738 0.012 0.000 1.044 75 Q HN 1.366 nan 8.270 nan 0.000 0.513 76 G N 1.189 109.882 108.800 -0.178 0.000 2.612 76 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 76 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 76 G C -1.567 173.311 174.900 -0.036 0.000 1.274 76 G CA -0.507 44.535 45.100 -0.096 0.000 0.849 76 G HN 0.211 nan 8.290 nan 0.000 0.595 77 D N -0.317 120.071 120.400 -0.020 0.000 2.493 77 D HA 0.175 4.814 4.640 -0.001 0.000 0.240 77 D C 1.687 177.990 176.300 0.003 0.000 1.142 77 D CA 0.469 54.468 54.000 -0.002 0.000 0.872 77 D CB 1.701 42.497 40.800 -0.006 0.000 1.173 77 D HN 0.684 nan 8.370 nan 0.000 0.467 78 V N 3.305 123.227 119.914 0.013 0.000 2.380 78 V HA -0.320 3.799 4.120 -0.001 0.000 0.251 78 V C 1.629 177.731 176.094 0.012 0.000 1.063 78 V CA 2.068 64.377 62.300 0.015 0.000 1.055 78 V CB -0.083 31.751 31.823 0.018 0.000 0.657 78 V HN 0.456 nan 8.190 nan 0.000 0.455 79 E N -0.028 120.181 120.200 0.015 0.000 2.077 79 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 79 E C 2.264 178.869 176.600 0.008 0.000 0.989 79 E CA 2.009 58.418 56.400 0.015 0.000 0.800 79 E CB -0.704 29.010 29.700 0.024 0.000 0.746 79 E HN 0.662 nan 8.360 nan 0.000 0.452 80 T N 0.703 115.257 114.554 0.000 0.000 2.674 80 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 80 T C 1.800 176.498 174.700 -0.003 0.000 1.039 80 T CA 1.366 63.463 62.100 -0.005 0.000 1.150 80 T CB -0.204 68.659 68.868 -0.010 0.000 0.864 80 T HN 0.102 nan 8.240 nan 0.000 0.427 81 R N 1.043 121.539 120.500 -0.007 0.000 2.096 81 R HA 0.025 4.365 4.340 -0.001 0.000 0.235 81 R C 2.831 179.121 176.300 -0.017 0.000 1.127 81 R CA 1.259 57.346 56.100 -0.023 0.000 0.968 81 R CB -0.510 29.787 30.300 -0.006 0.000 0.861 81 R HN 0.375 nan 8.270 nan 0.000 0.440 82 A N 1.291 124.113 122.820 0.003 0.000 1.902 82 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 82 A C 2.368 179.969 177.584 0.029 0.000 1.181 82 A CA 1.650 53.697 52.037 0.016 0.000 0.623 82 A CB -0.549 18.462 19.000 0.017 0.000 0.818 82 A HN 0.395 nan 8.150 nan 0.000 0.443 83 A N -0.189 122.647 122.820 0.027 0.000 1.930 83 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 83 A C 2.106 179.737 177.584 0.078 0.000 1.175 83 A CA 1.403 53.467 52.037 0.045 0.000 0.627 83 A CB -0.530 18.484 19.000 0.024 0.000 0.815 83 A HN 0.495 nan 8.150 nan 0.000 0.443 84 I N -0.305 120.290 120.570 0.041 0.000 2.163 84 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 84 I C 3.006 179.161 176.117 0.064 0.000 1.081 84 I CA 1.011 62.333 61.300 0.037 0.000 1.353 84 I CB -0.416 37.499 38.000 -0.141 0.000 1.054 84 I HN 0.338 nan 8.210 nan 0.000 0.407 85 A N 0.844 123.676 122.820 0.021 0.000 1.908 85 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 85 A C 2.417 180.067 177.584 0.111 0.000 1.181 85 A CA 2.561 54.651 52.037 0.089 0.000 0.627 85 A CB -1.200 17.852 19.000 0.086 0.000 0.818 85 A HN 0.475 nan 8.150 nan 0.000 0.445 86 E N -1.150 119.102 120.200 0.088 0.000 2.051 86 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 86 E C 1.897 178.544 176.600 0.079 0.000 0.991 86 E CA 1.499 57.940 56.400 0.068 0.000 0.799 86 E CB -0.957 28.782 29.700 0.066 0.000 0.748 86 E HN 0.766 nan 8.360 nan 0.000 0.449 87 F N 0.874 120.818 119.950 -0.009 0.000 2.102 87 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 87 F C 2.267 178.047 175.800 -0.034 0.000 1.105 87 F CA 1.786 59.777 58.000 -0.016 0.000 1.239 87 F CB -0.214 38.793 39.000 0.013 0.000 0.991 87 F HN 0.154 nan 8.300 nan 0.000 0.474 88 L N 0.165 121.404 121.223 0.027 0.000 2.046 88 L HA -0.271 4.069 4.340 -0.001 0.000 0.208 88 L C 2.261 179.039 176.870 -0.153 0.000 1.077 88 L CA 1.377 56.196 54.840 -0.036 0.000 0.747 88 L CB -0.937 41.195 42.059 0.122 0.000 0.896 88 L HN 0.168 nan 8.230 nan 0.000 0.432 89 N N 0.115 118.745 118.700 -0.116 0.000 2.084 89 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 89 N C 1.623 176.977 175.510 -0.259 0.000 1.030 89 N CA 1.217 54.133 53.050 -0.223 0.000 0.849 89 N CB -0.566 37.822 38.487 -0.166 0.000 1.012 89 N HN 0.308 nan 8.380 nan 0.000 0.423 90 N N 0.177 118.732 118.700 -0.243 0.000 2.084 90 N HA -0.061 4.678 4.740 -0.001 0.000 0.190 90 N C 1.605 176.897 175.510 -0.362 0.000 1.030 90 N CA 1.322 54.219 53.050 -0.254 0.000 0.849 90 N CB -0.756 37.611 38.487 -0.200 0.000 1.012 90 N HN 0.271 nan 8.380 nan 0.000 0.423 91 T N 0.111 114.316 114.554 -0.582 0.000 2.857 91 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 91 T C 1.075 175.314 174.700 -0.769 0.000 1.048 91 T CA 0.978 62.611 62.100 -0.778 0.000 1.139 91 T CB -0.062 68.063 68.868 -1.237 0.000 0.874 91 T HN 0.401 nan 8.240 nan 0.000 0.455 92 H N -0.605 118.261 119.070 -0.341 0.000 2.827 92 H HA 0.373 4.928 4.556 -0.001 0.000 0.269 92 H C 1.811 176.981 175.328 -0.262 0.000 1.031 92 H CA 0.454 56.334 56.048 -0.281 0.000 1.202 92 H CB 0.554 30.044 29.762 -0.453 0.000 1.511 92 H HN 0.477 nan 8.280 nan 0.000 0.517 93 G N 2.391 111.051 108.800 -0.232 0.000 2.147 93 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 93 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 93 G C 0.758 175.355 174.900 -0.505 0.000 1.005 93 G CA 0.706 45.632 45.100 -0.290 0.000 0.713 93 G HN 0.559 nan 8.290 nan 0.000 0.515 94 T N -2.663 111.554 114.554 -0.562 0.000 2.770 94 T HA 0.585 4.935 4.350 -0.001 0.000 0.281 94 T C 0.472 174.537 174.700 -1.058 0.000 0.981 94 T CA 0.085 61.689 62.100 -0.826 0.000 0.955 94 T CB 1.030 69.308 68.868 -0.984 0.000 1.060 94 T HN 0.365 nan 8.240 nan 0.000 0.531 95 H N -0.354 118.340 119.070 -0.627 0.000 2.676 95 H HA 0.299 4.855 4.556 -0.001 0.000 0.238 95 H C -0.907 174.253 175.328 -0.281 0.000 1.276 95 H CA -0.535 55.301 56.048 -0.353 0.000 0.983 95 H CB -0.411 29.212 29.762 -0.232 0.000 2.000 95 H HN 0.367 nan 8.280 nan 0.000 0.584 96 F N 2.386 122.342 119.950 0.010 0.000 2.406 96 F HA 0.142 4.668 4.527 -0.001 0.000 0.327 96 F C 1.184 176.980 175.800 -0.007 0.000 1.153 96 F CA -0.676 57.328 58.000 0.006 0.000 1.218 96 F CB 0.559 39.552 39.000 -0.012 0.000 1.215 96 F HN 0.288 nan 8.300 nan 0.000 0.570 97 N N -0.014 118.810 118.700 0.206 0.000 2.653 97 N HA 0.588 5.328 4.740 -0.001 0.000 0.294 97 N C 0.222 175.764 175.510 0.053 0.000 1.305 97 N CA -0.424 52.681 53.050 0.091 0.000 0.827 97 N CB 0.522 39.036 38.487 0.044 0.000 1.415 97 N HN 0.501 nan 8.380 nan 0.000 0.546 98 A N -0.328 122.503 122.820 0.019 0.000 1.940 98 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 98 A C 1.140 178.711 177.584 -0.022 0.000 1.176 98 A CA 1.764 53.800 52.037 -0.001 0.000 0.631 98 A CB -0.952 18.050 19.000 0.003 0.000 0.814 98 A HN 0.742 nan 8.150 nan 0.000 0.446 99 D N -0.207 120.156 120.400 -0.062 0.000 2.351 99 D HA -0.097 4.543 4.640 -0.001 0.000 0.216 99 D C 1.158 177.274 176.300 -0.306 0.000 0.968 99 D CA 0.973 54.858 54.000 -0.191 0.000 0.899 99 D CB -0.535 40.141 40.800 -0.207 0.000 0.907 99 D HN 0.660 nan 8.370 nan 0.000 0.514 100 N N -0.570 118.065 118.700 -0.109 0.000 2.463 100 N HA -0.009 4.731 4.740 -0.001 0.000 0.181 100 N C -0.045 175.494 175.510 0.048 0.000 1.078 100 N CA 0.228 53.251 53.050 -0.046 0.000 0.902 100 N CB 0.464 38.954 38.487 0.005 0.000 0.970 100 N HN -0.001 nan 8.380 nan 0.000 0.451 101 L N 0.214 121.487 121.223 0.083 0.000 2.334 101 L HA 0.428 4.768 4.340 -0.001 0.000 0.273 101 L C -0.498 176.587 176.870 0.358 0.000 1.013 101 L CA -0.644 54.275 54.840 0.131 0.000 0.816 101 L CB 0.828 42.839 42.059 -0.081 0.000 1.278 101 L HN 0.061 nan 8.230 nan 0.000 0.431 107 A N -0.468 122.225 122.820 -0.212 0.000 1.969 107 A HA 0.360 4.680 4.320 -0.001 0.000 0.218 107 A C 2.721 180.190 177.584 -0.191 0.000 1.169 107 A CA 2.683 54.596 52.037 -0.207 0.000 0.635 107 A CB -0.819 18.050 19.000 -0.217 0.000 0.810 107 A HN 1.941 nan 8.150 nan 0.000 0.445 108 A N 0.027 122.751 122.820 -0.160 0.000 1.902 108 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 108 A C 2.491 179.792 177.584 -0.473 0.000 1.181 108 A CA 2.137 53.966 52.037 -0.347 0.000 0.623 108 A CB -0.962 18.027 19.000 -0.018 0.000 0.818 108 A HN 1.001 nan 8.150 nan 0.000 0.443 109 A N -0.726 121.933 122.820 -0.268 0.000 1.873 109 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 109 A C 2.459 179.914 177.584 -0.214 0.000 1.186 109 A CA 1.973 53.868 52.037 -0.237 0.000 0.616 109 A CB -0.897 17.825 19.000 -0.463 0.000 0.823 109 A HN 0.446 nan 8.150 nan 0.000 0.442 110 S N 0.078 115.641 115.700 -0.228 0.000 2.353 110 S HA -0.143 4.327 4.470 -0.001 0.000 0.222 110 S C 1.873 176.295 174.600 -0.298 0.000 1.035 110 S CA 1.627 59.706 58.200 -0.203 0.000 1.025 110 S CB -0.559 62.533 63.200 -0.180 0.000 0.902 110 S HN 0.490 nan 8.310 nan 0.000 0.440 111 L N 1.173 122.179 121.223 -0.362 0.000 2.042 111 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 111 L C 2.626 179.143 176.870 -0.588 0.000 1.076 111 L CA 1.114 55.642 54.840 -0.519 0.000 0.749 111 L CB -0.702 41.214 42.059 -0.239 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 S N 0.082 115.534 115.700 -0.413 0.000 2.370 112 S HA -0.164 4.305 4.470 -0.001 0.000 0.226 112 S C 1.961 176.488 174.600 -0.123 0.000 1.033 112 S CA 1.384 59.487 58.200 -0.161 0.000 1.011 112 S CB -0.330 62.798 63.200 -0.119 0.000 0.852 112 S HN 0.285 nan 8.310 nan 0.000 0.457 113 I N 0.967 121.450 120.570 -0.145 0.000 2.208 113 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 113 I C 2.357 178.327 176.117 -0.246 0.000 1.097 113 I CA 0.835 62.044 61.300 -0.152 0.000 1.363 113 I CB -0.449 37.458 38.000 -0.155 0.000 1.051 113 I HN 0.372 nan 8.210 nan 0.000 0.413 114 C N 0.324 119.394 119.300 -0.384 0.000 2.453 114 C HA -0.154 4.306 4.460 -0.001 0.000 0.277 114 C C 2.646 177.393 174.990 -0.404 0.000 1.262 114 C CA 0.506 59.253 59.018 -0.452 0.000 1.718 114 C CB -1.111 26.268 27.740 -0.602 0.000 2.031 114 C HN 0.404 nan 8.230 nan 0.000 0.480 115 F N 1.185 120.962 119.950 -0.289 0.000 2.186 115 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 115 F C 2.520 178.232 175.800 -0.148 0.000 1.090 115 F CA 1.238 58.990 58.000 -0.413 0.000 1.307 115 F CB -0.949 37.732 39.000 -0.531 0.000 1.019 115 F HN 0.036 nan 8.300 nan 0.000 0.489 116 R N 1.053 121.576 120.500 0.040 0.000 2.075 116 R HA -0.012 4.328 4.340 -0.001 0.000 0.232 116 R C 2.166 178.465 176.300 -0.002 0.000 1.126 116 R CA 1.449 57.562 56.100 0.023 0.000 0.963 116 R CB -1.013 29.278 30.300 -0.016 0.000 0.858 116 R HN 0.188 nan 8.270 nan 0.000 0.435 117 A N 0.057 122.843 122.820 -0.057 0.000 1.930 117 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 117 A C 2.154 179.730 177.584 -0.013 0.000 1.175 117 A CA 1.346 53.343 52.037 -0.068 0.000 0.627 117 A CB -0.424 18.490 19.000 -0.143 0.000 0.815 117 A HN 0.342 nan 8.150 nan 0.000 0.443 118 L N -0.670 120.574 121.223 0.035 0.000 2.307 118 L HA 0.016 4.355 4.340 -0.001 0.000 0.211 118 L C 0.463 177.451 176.870 0.197 0.000 1.099 118 L CA 0.322 55.235 54.840 0.122 0.000 0.816 118 L CB -0.436 41.767 42.059 0.241 0.000 0.952 118 L HN 0.136 nan 8.230 nan 0.000 0.455 119 T N 0.192 114.892 114.554 0.243 0.000 2.769 119 T HA 0.096 4.445 4.350 -0.001 0.000 0.293 119 T C 1.022 175.785 174.700 0.106 0.000 0.931 119 T CA 0.162 62.394 62.100 0.219 0.000 1.139 119 T CB 0.869 69.885 68.868 0.247 0.000 0.881 119 T HN 0.301 nan 8.240 nan 0.000 0.532 120 S N 1.383 117.128 115.700 0.075 0.000 2.666 120 S HA 0.311 4.780 4.470 -0.001 0.000 0.239 120 S C -0.196 174.417 174.600 0.021 0.000 1.031 120 S CA -0.605 57.620 58.200 0.041 0.000 1.015 120 S CB 0.235 63.456 63.200 0.036 0.000 0.981 120 S HN 0.697 nan 8.310 nan 0.000 0.547 121 D N -0.426 119.986 120.400 0.018 0.000 2.736 121 D HA 0.677 5.317 4.640 -0.001 0.000 0.223 121 D C 0.775 177.032 176.300 -0.072 0.000 1.231 121 D CA -0.043 53.943 54.000 -0.024 0.000 0.818 121 D CB 1.427 42.242 40.800 0.025 0.000 1.587 121 D HN -0.013 nan 8.370 nan 0.000 0.463 122 A N 1.789 124.479 122.820 -0.216 0.000 1.986 122 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 122 A C 1.060 178.470 177.584 -0.289 0.000 1.171 122 A CA 1.412 53.254 52.037 -0.325 0.000 0.640 122 A CB -0.656 18.006 19.000 -0.564 0.000 0.811 122 A HN 0.638 nan 8.150 nan 0.000 0.451 123 Y N 0.892 121.158 120.300 -0.057 0.000 2.462 123 Y HA 0.172 4.722 4.550 -0.001 0.000 0.293 123 Y C -0.131 175.664 175.900 -0.175 0.000 1.195 123 Y CA -1.430 56.554 58.100 -0.192 0.000 1.276 123 Y CB -0.725 37.514 38.460 -0.370 0.000 1.082 123 Y HN 0.166 nan 8.280 nan 0.000 0.514 124 D N 1.631 122.067 120.400 0.060 0.000 2.455 124 D HA 0.050 4.690 4.640 -0.001 0.000 0.241 124 D C -0.022 176.254 176.300 -0.041 0.000 1.138 124 D CA 0.474 54.485 54.000 0.019 0.000 0.877 124 D CB 0.675 41.476 40.800 0.002 0.000 1.187 124 D HN 0.349 nan 8.370 nan 0.000 0.451 125 E N 1.154 121.274 120.200 -0.133 0.000 2.199 125 E HA 0.408 4.758 4.350 -0.001 0.000 0.269 125 E C -0.749 175.646 176.600 -0.342 0.000 0.899 125 E CA -0.696 55.628 56.400 -0.127 0.000 0.772 125 E CB 1.405 31.073 29.700 -0.054 0.000 1.155 125 E HN 0.224 nan 8.360 nan 0.000 0.408 126 F N 2.219 122.148 119.950 -0.035 0.000 2.467 126 F HA 0.424 4.951 4.527 -0.001 0.000 0.336 126 F C 0.169 175.925 175.800 -0.074 0.000 1.123 126 F CA -0.718 57.261 58.000 -0.036 0.000 0.964 126 F CB 1.001 39.938 39.000 -0.104 0.000 1.136 126 F HN 0.232 nan 8.300 nan 0.000 0.447 127 I N 2.237 122.866 120.570 0.098 0.000 2.396 127 I HA 0.310 4.480 4.170 -0.001 0.000 0.292 127 I C 0.215 176.327 176.117 -0.010 0.000 0.999 127 I CA -0.216 61.092 61.300 0.012 0.000 1.310 127 I CB 1.702 39.701 38.000 -0.002 0.000 1.404 127 I HN 0.496 nan 8.210 nan 0.000 0.496 128 T N 6.537 121.031 114.554 -0.099 0.000 2.863 128 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 128 T C -0.546 174.112 174.700 -0.071 0.000 1.009 128 T CA -0.632 61.393 62.100 -0.124 0.000 0.989 128 T CB 0.857 69.502 68.868 -0.372 0.000 1.004 128 T HN 0.200 nan 8.240 nan 0.000 0.455 129 I N 4.251 124.854 120.570 0.056 0.000 2.304 129 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 129 I C 1.015 177.250 176.117 0.197 0.000 1.018 129 I CA -0.941 60.409 61.300 0.083 0.000 1.260 129 I CB 0.222 38.274 38.000 0.088 0.000 1.390 129 I HN 0.770 nan 8.210 nan 0.000 0.475 130 A N 10.188 133.130 122.820 0.204 0.000 2.445 130 A HA 0.508 4.828 4.320 -0.001 0.000 0.242 130 A C -2.163 175.503 177.584 0.136 0.000 1.075 130 A CA -0.862 51.351 52.037 0.295 0.000 0.777 130 A CB -0.399 18.758 19.000 0.261 0.000 1.013 130 A HN 0.514 nan 8.150 nan 0.000 0.493 131 P HA 0.369 nan 4.420 nan 0.000 0.280 131 P C -1.347 176.032 177.300 0.132 0.000 1.244 131 P CA 0.357 63.485 63.100 0.048 0.000 0.784 131 P CB 0.522 32.067 31.700 -0.257 0.000 0.913 132 Y N 0.780 121.175 120.300 0.158 0.000 2.609 132 Y HA 0.606 5.155 4.550 -0.001 0.000 0.342 132 Y C -0.913 175.109 175.900 0.204 0.000 1.058 132 Y CA -2.132 56.081 58.100 0.189 0.000 1.055 132 Y CB 0.594 39.208 38.460 0.257 0.000 1.292 132 Y HN 0.152 nan 8.280 nan 0.000 0.476 133 F N 5.232 125.120 119.950 -0.104 0.000 2.506 133 F HA 0.369 4.896 4.527 -0.001 0.000 0.369 133 F C -1.879 173.643 175.800 -0.462 0.000 1.114 133 F CA -3.067 54.705 58.000 -0.381 0.000 1.121 133 F CB 0.768 39.383 39.000 -0.641 0.000 1.104 133 F HN 0.383 nan 8.300 nan 0.000 0.564 134 P HA -0.202 nan 4.420 nan 0.000 0.221 134 P C 1.299 178.226 177.300 -0.621 0.000 1.145 134 P CA 1.143 63.864 63.100 -0.631 0.000 0.795 134 P CB 0.209 31.471 31.700 -0.731 0.000 0.775 135 E N -1.369 118.147 120.200 -1.142 0.000 2.333 135 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 135 E C 1.357 177.418 176.600 -0.899 0.000 1.007 135 E CA 0.911 56.641 56.400 -1.117 0.000 0.845 135 E CB -0.855 27.991 29.700 -1.423 0.000 0.766 135 E HN 0.248 nan 8.360 nan 0.000 0.507 136 Y N 0.586 120.635 120.300 -0.419 0.000 2.193 136 Y HA -0.203 4.347 4.550 -0.001 0.000 0.285 136 Y C 2.187 177.928 175.900 -0.266 0.000 1.166 136 Y CA 1.251 59.277 58.100 -0.124 0.000 1.181 136 Y CB -0.697 37.807 38.460 0.074 0.000 0.976 136 Y HN 0.069 nan 8.280 nan 0.000 0.520 137 K N 0.089 120.440 120.400 -0.082 0.000 2.057 137 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 137 K C 2.017 178.517 176.600 -0.168 0.000 1.049 137 K CA 1.526 57.742 56.287 -0.118 0.000 0.931 137 K CB -0.251 32.205 32.500 -0.074 0.000 0.714 137 K HN 0.137 nan 8.250 nan 0.000 0.440 138 V N 1.034 120.787 119.914 -0.268 0.000 2.295 138 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 138 V C 2.105 178.158 176.094 -0.067 0.000 1.049 138 V CA 1.701 63.868 62.300 -0.223 0.000 1.024 138 V CB -0.566 31.057 31.823 -0.334 0.000 0.648 138 V HN 0.218 nan 8.190 nan 0.000 0.447 139 F N -0.171 119.781 119.950 0.003 0.000 2.146 139 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 139 F C 2.360 178.088 175.800 -0.121 0.000 1.096 139 F CA 0.827 58.866 58.000 0.065 0.000 1.275 139 F CB -1.548 37.637 39.000 0.308 0.000 1.008 139 F HN -0.048 nan 8.300 nan 0.000 0.480 140 V N 0.610 120.357 119.914 -0.279 0.000 2.358 140 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 140 V C 1.861 177.865 176.094 -0.150 0.000 1.047 140 V CA 2.204 64.194 62.300 -0.517 0.000 1.035 140 V CB -0.928 30.538 31.823 -0.595 0.000 0.658 140 V HN 0.378 nan 8.190 nan 0.000 0.452 141 N N 0.549 119.199 118.700 -0.084 0.000 2.188 141 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 141 N C 1.903 177.416 175.510 0.005 0.000 1.018 141 N CA 1.089 54.122 53.050 -0.028 0.000 0.858 141 N CB -0.327 38.142 38.487 -0.031 0.000 0.989 141 N HN 0.468 nan 8.380 nan 0.000 0.426 142 A N 1.101 123.941 122.820 0.032 0.000 2.019 142 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 142 A C 2.202 179.821 177.584 0.059 0.000 1.164 142 A CA 1.550 53.623 52.037 0.060 0.000 0.644 142 A CB -0.558 18.510 19.000 0.114 0.000 0.805 142 A HN 0.358 nan 8.150 nan 0.000 0.449 143 A N -1.917 120.942 122.820 0.066 0.000 2.169 143 A HA 0.402 4.722 4.320 -0.001 0.000 0.212 143 A C 1.753 179.375 177.584 0.064 0.000 1.153 143 A CA 1.246 53.328 52.037 0.075 0.000 0.756 143 A CB -0.755 18.312 19.000 0.113 0.000 0.813 143 A HN 1.882 nan 8.150 nan 0.000 0.471 144 G N -2.481 106.344 108.800 0.043 0.000 2.130 144 G HA2 0.208 4.168 3.960 -0.001 0.000 0.216 144 G HA3 0.208 4.168 3.960 -0.001 0.000 0.216 144 G C 0.198 175.121 174.900 0.039 0.000 0.999 144 G CA 0.302 45.416 45.100 0.025 0.000 0.686 144 G HN 1.565 nan 8.290 nan 0.000 0.515 145 A N -0.611 122.254 122.820 0.074 0.000 2.387 145 A HA 0.983 5.302 4.320 -0.001 0.000 0.298 145 A C 0.078 177.704 177.584 0.070 0.000 1.165 145 A CA -0.783 51.327 52.037 0.122 0.000 0.814 145 A CB 1.284 20.491 19.000 0.345 0.000 1.357 145 A HN 0.295 nan 8.150 nan 0.000 0.443 146 R N -0.231 120.313 120.500 0.072 0.000 2.664 146 R HA 0.539 4.878 4.340 -0.001 0.000 0.286 146 R C -1.379 174.936 176.300 0.025 0.000 0.967 146 R CA -0.798 55.320 56.100 0.030 0.000 0.933 146 R CB 1.320 31.632 30.300 0.020 0.000 1.146 146 R HN 0.573 nan 8.270 nan 0.000 0.468 147 L N 1.977 123.188 121.223 -0.021 0.000 2.312 147 L HA 0.407 4.747 4.340 -0.001 0.000 0.281 147 L C -0.844 175.993 176.870 -0.055 0.000 1.070 147 L CA -0.399 54.408 54.840 -0.054 0.000 0.805 147 L CB 1.640 43.636 42.059 -0.104 0.000 1.174 147 L HN 0.276 nan 8.230 nan 0.000 0.434 148 V N 4.656 124.531 119.914 -0.064 0.000 2.487 148 V HA 0.433 4.552 4.120 -0.001 0.000 0.298 148 V C -0.465 175.575 176.094 -0.090 0.000 1.028 148 V CA -0.756 61.511 62.300 -0.056 0.000 0.860 148 V CB 1.737 33.540 31.823 -0.034 0.000 0.991 148 V HN 0.760 nan 8.190 nan 0.000 0.427 149 E N 3.152 123.312 120.200 -0.067 0.000 2.197 149 E HA 0.517 4.866 4.350 -0.001 0.000 0.281 149 E C -1.087 175.504 176.600 -0.014 0.000 0.995 149 E CA -0.610 55.756 56.400 -0.057 0.000 0.808 149 E CB 2.374 32.099 29.700 0.042 0.000 1.093 149 E HN 0.426 nan 8.360 nan 0.000 0.394 150 V N 4.987 124.892 119.914 -0.015 0.000 2.407 150 V HA 0.210 4.329 4.120 -0.001 0.000 0.278 150 V C -2.127 173.971 176.094 0.006 0.000 1.037 150 V CA -2.086 60.202 62.300 -0.019 0.000 0.900 150 V CB 0.957 32.748 31.823 -0.052 0.000 0.983 150 V HN 0.577 nan 8.190 nan 0.000 0.459 151 P HA 0.144 nan 4.420 nan 0.000 0.266 151 P C -0.156 177.123 177.300 -0.034 0.000 1.195 151 P CA 0.082 63.186 63.100 0.006 0.000 0.768 151 P CB 0.453 32.151 31.700 -0.004 0.000 0.838 152 A N 2.508 125.311 122.820 -0.029 0.000 2.531 152 A HA 0.061 4.380 4.320 -0.001 0.000 0.236 152 A C 0.451 177.888 177.584 -0.245 0.000 1.062 152 A CA 0.152 52.123 52.037 -0.111 0.000 0.760 152 A CB -0.340 18.607 19.000 -0.089 0.000 0.995 152 A HN 0.541 nan 8.150 nan 0.000 0.501 153 D N 1.877 122.063 120.400 -0.356 0.000 2.453 153 D HA 0.190 4.829 4.640 -0.001 0.000 0.223 153 D C 1.425 177.166 176.300 -0.931 0.000 1.183 153 D CA 0.441 54.175 54.000 -0.442 0.000 0.933 153 D CB 0.126 40.736 40.800 -0.316 0.000 1.038 153 D HN 0.478 nan 8.370 nan 0.000 0.513 154 T N 0.345 114.424 114.554 -0.792 0.000 3.113 154 T HA -0.045 4.305 4.350 -0.001 0.000 0.263 154 T C 1.238 175.495 174.700 -0.738 0.000 1.143 154 T CA 0.410 61.898 62.100 -1.020 0.000 1.090 154 T CB 0.169 68.847 68.868 -0.315 0.000 0.922 154 T HN 0.226 nan 8.240 nan 0.000 0.521 155 E N 1.176 121.041 120.200 -0.559 0.000 2.086 155 E HA 0.001 4.351 4.350 -0.001 0.000 0.190 155 E C 1.493 177.656 176.600 -0.729 0.000 0.975 155 E CA 1.017 57.130 56.400 -0.479 0.000 0.813 155 E CB -0.007 29.485 29.700 -0.348 0.000 0.768 155 E HN 0.690 nan 8.360 nan 0.000 0.457 156 H N -1.931 116.986 119.070 -0.255 0.000 3.398 156 H HA 0.157 4.713 4.556 -0.001 0.000 0.260 156 H C -0.294 174.959 175.328 -0.125 0.000 1.189 156 H CA -0.176 55.838 56.048 -0.057 0.000 1.145 156 H CB 0.592 30.385 29.762 0.051 0.000 1.599 156 H HN 0.001 nan 8.280 nan 0.000 0.615 157 F N 1.720 121.477 119.950 -0.322 0.000 3.067 157 F HA -0.286 4.240 4.527 -0.001 0.000 0.279 157 F C 1.070 176.853 175.800 -0.029 0.000 0.945 157 F CA 0.545 58.319 58.000 -0.376 0.000 0.948 157 F CB -1.310 37.163 39.000 -0.878 0.000 0.898 157 F HN 0.210 nan 8.300 nan 0.000 0.746 158 Q N -0.006 119.862 119.800 0.113 0.000 3.076 158 Q HA 0.638 4.977 4.340 -0.001 0.000 0.212 158 Q C 0.720 176.650 176.000 -0.117 0.000 1.168 158 Q CA -0.301 55.592 55.803 0.150 0.000 0.333 158 Q CB 0.699 29.487 28.738 0.083 0.000 5.777 158 Q HN 0.391 nan 8.270 nan 0.000 0.315 159 I N 1.356 121.663 120.570 -0.439 0.000 2.498 159 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 159 I C -0.630 175.061 176.117 -0.711 0.000 1.032 159 I CA -0.761 60.105 61.300 -0.723 0.000 1.073 159 I CB 2.023 39.269 38.000 -1.257 0.000 1.251 159 I HN 0.312 nan 8.210 nan 0.000 0.426 160 D N 5.863 125.994 120.400 -0.448 0.000 2.435 160 D HA 0.118 4.757 4.640 -0.001 0.000 0.230 160 D C 0.674 176.806 176.300 -0.281 0.000 1.215 160 D CA 0.071 53.912 54.000 -0.265 0.000 0.947 160 D CB 0.395 41.098 40.800 -0.161 0.000 1.048 160 D HN 0.276 nan 8.370 nan 0.000 0.512 161 F N 1.532 121.439 119.950 -0.072 0.000 2.186 161 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 161 F C 2.090 177.859 175.800 -0.053 0.000 1.090 161 F CA 0.709 58.667 58.000 -0.071 0.000 1.307 161 F CB -0.046 38.910 39.000 -0.074 0.000 1.019 161 F HN 0.297 nan 8.300 nan 0.000 0.489 162 D N 0.158 120.632 120.400 0.124 0.000 2.117 162 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 162 D C 2.370 178.684 176.300 0.025 0.000 0.987 162 D CA 1.520 55.557 54.000 0.061 0.000 0.829 162 D CB -0.623 40.200 40.800 0.038 0.000 0.961 162 D HN 0.246 nan 8.370 nan 0.000 0.460 163 A N 0.724 123.542 122.820 -0.004 0.000 1.898 163 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 163 A C 2.129 179.699 177.584 -0.024 0.000 1.181 163 A CA 0.933 52.958 52.037 -0.021 0.000 0.620 163 A CB -0.655 18.320 19.000 -0.041 0.000 0.819 163 A HN 0.235 nan 8.150 nan 0.000 0.442 164 L N 0.291 121.492 121.223 -0.038 0.000 1.994 164 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 164 L C 2.233 179.106 176.870 0.006 0.000 1.071 164 L CA 2.818 57.639 54.840 -0.032 0.000 0.745 164 L CB -0.946 41.078 42.059 -0.058 0.000 0.892 164 L HN 0.602 nan 8.230 nan 0.000 0.431 165 E N -0.585 119.637 120.200 0.037 0.000 2.085 165 E HA -0.326 4.023 4.350 -0.001 0.000 0.194 165 E C 2.147 178.754 176.600 0.013 0.000 0.994 165 E CA 1.555 57.974 56.400 0.032 0.000 0.801 165 E CB -0.224 29.502 29.700 0.043 0.000 0.743 165 E HN 0.700 nan 8.360 nan 0.000 0.453 166 E N 0.043 120.249 120.200 0.009 0.000 2.153 166 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 166 E C 1.750 178.349 176.600 -0.001 0.000 0.988 166 E CA 0.904 57.306 56.400 0.003 0.000 0.811 166 E CB 0.109 29.810 29.700 0.001 0.000 0.746 166 E HN 0.157 nan 8.360 nan 0.000 0.466 167 R N -0.194 120.304 120.500 -0.003 0.000 2.317 167 R HA 0.258 4.597 4.340 -0.001 0.000 0.208 167 R C 0.110 176.407 176.300 -0.005 0.000 0.914 167 R CA -0.184 55.912 56.100 -0.006 0.000 1.060 167 R CB 0.416 30.708 30.300 -0.013 0.000 1.015 167 R HN 0.153 nan 8.270 nan 0.000 0.498 168 I N 2.297 122.866 120.570 -0.003 0.000 2.395 168 I HA 0.078 4.247 4.170 -0.001 0.000 0.289 168 I C -0.130 175.985 176.117 -0.004 0.000 1.023 168 I CA -0.345 60.952 61.300 -0.005 0.000 1.350 168 I CB 0.948 38.946 38.000 -0.004 0.000 1.409 168 I HN 0.220 nan 8.210 nan 0.000 0.507 169 N N 4.023 122.720 118.700 -0.004 0.000 3.344 169 N HA 0.442 5.181 4.740 -0.001 0.000 0.296 169 N C 0.250 175.735 175.510 -0.042 0.000 1.571 169 N CA -0.388 52.656 53.050 -0.011 0.000 0.844 169 N CB 0.674 39.173 38.487 0.019 0.000 1.718 169 N HN 0.362 nan 8.380 nan 0.000 0.589 170 A N -1.161 121.597 122.820 -0.103 0.000 1.986 170 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 170 A C 1.189 178.637 177.584 -0.227 0.000 1.171 170 A CA 1.393 53.315 52.037 -0.192 0.000 0.640 170 A CB -1.200 17.631 19.000 -0.282 0.000 0.811 170 A HN 0.700 nan 8.150 nan 0.000 0.451 171 H N -0.369 118.681 119.070 -0.033 0.000 2.551 171 H HA 0.040 4.596 4.556 -0.001 0.000 0.266 171 H C 0.003 175.270 175.328 -0.102 0.000 0.977 171 H CA 0.888 56.911 56.048 -0.042 0.000 1.163 171 H CB -0.301 29.452 29.762 -0.015 0.000 1.381 171 H HN 0.301 nan 8.280 nan 0.000 0.581 172 T N 2.912 117.461 114.554 -0.009 0.000 2.751 172 T HA 0.065 4.415 4.350 -0.001 0.000 0.290 172 T C 1.440 176.058 174.700 -0.137 0.000 0.919 172 T CA -0.237 61.811 62.100 -0.086 0.000 1.136 172 T CB 1.058 69.898 68.868 -0.046 0.000 0.875 172 T HN 0.222 nan 8.240 nan 0.000 0.532 173 R N 2.051 122.354 120.500 -0.328 0.000 2.156 173 R HA 0.277 4.616 4.340 -0.001 0.000 0.207 173 R C 1.210 177.446 176.300 -0.108 0.000 1.040 173 R CA 0.236 56.139 56.100 -0.329 0.000 1.013 173 R CB 0.176 30.032 30.300 -0.740 0.000 0.931 173 R HN 0.735 nan 8.270 nan 0.000 0.465 174 G N -0.669 108.046 108.800 -0.142 0.000 2.601 174 G HA2 0.407 4.366 3.960 -0.001 0.000 0.291 174 G HA3 0.407 4.366 3.960 -0.001 0.000 0.291 174 G C -1.736 173.305 174.900 0.234 0.000 1.456 174 G CA -0.545 44.704 45.100 0.248 0.000 0.804 174 G HN -0.102 nan 8.290 nan 0.000 0.499 175 V N 1.215 121.250 119.914 0.203 0.000 2.409 175 V HA 0.431 4.551 4.120 -0.001 0.000 0.291 175 V C 0.023 176.199 176.094 0.137 0.000 1.020 175 V CA -0.545 61.827 62.300 0.121 0.000 0.848 175 V CB 1.259 33.100 31.823 0.029 0.000 0.990 175 V HN 0.601 nan 8.190 nan 0.000 0.430 176 I N 6.628 127.264 120.570 0.111 0.000 2.352 176 I HA 0.448 4.617 4.170 -0.001 0.000 0.290 176 I C 0.036 176.187 176.117 0.056 0.000 1.036 176 I CA -0.072 61.249 61.300 0.035 0.000 1.336 176 I CB 0.787 38.699 38.000 -0.147 0.000 1.407 176 I HN 0.603 nan 8.210 nan 0.000 0.497 177 I N 3.414 124.036 120.570 0.088 0.000 2.603 177 I HA 0.543 4.712 4.170 -0.001 0.000 0.300 177 I C -0.793 175.418 176.117 0.157 0.000 1.017 177 I CA -0.588 60.827 61.300 0.192 0.000 1.098 177 I CB 2.057 40.202 38.000 0.242 0.000 1.279 177 I HN 0.608 nan 8.210 nan 0.000 0.437 178 N N 3.831 122.622 118.700 0.153 0.000 2.609 178 N HA 0.299 5.038 4.740 -0.001 0.000 0.268 178 N C -1.781 173.654 175.510 -0.125 0.000 1.106 178 N CA -0.054 53.048 53.050 0.087 0.000 0.823 178 N CB 1.335 39.962 38.487 0.234 0.000 1.263 178 N HN 0.739 nan 8.380 nan 0.000 0.533 179 S N 3.674 119.299 115.700 -0.125 0.000 2.736 179 S HA 0.471 4.940 4.470 -0.001 0.000 0.285 179 S C -2.800 171.752 174.600 -0.081 0.000 1.163 179 S CA -0.988 57.075 58.200 -0.227 0.000 1.025 179 S CB 1.258 64.276 63.200 -0.303 0.000 1.030 179 S HN 0.360 nan 8.310 nan 0.000 0.486 180 P HA 0.089 nan 4.420 nan 0.000 0.266 180 P C -0.699 176.479 177.300 -0.202 0.000 1.195 180 P CA -0.092 62.915 63.100 -0.156 0.000 0.768 180 P CB 0.357 31.966 31.700 -0.152 0.000 0.838 181 N N 2.776 121.300 118.700 -0.292 0.000 2.479 181 N HA 0.105 4.845 4.740 -0.001 0.000 0.285 181 N C -0.774 174.497 175.510 -0.399 0.000 1.075 181 N CA -0.305 52.566 53.050 -0.298 0.000 0.967 181 N CB 0.404 38.700 38.487 -0.319 0.000 1.137 181 N HN 0.265 nan 8.380 nan 0.000 0.472 182 N N 3.603 122.089 118.700 -0.356 0.000 2.424 182 N HA 0.352 5.092 4.740 -0.001 0.000 0.271 182 N C -2.080 173.228 175.510 -0.337 0.000 0.985 182 N CA -2.080 50.680 53.050 -0.483 0.000 0.921 182 N CB 1.720 39.957 38.487 -0.417 0.000 1.149 182 N HN 0.382 nan 8.380 nan 0.000 0.492 183 P HA 0.079 nan 4.420 nan 0.000 0.264 183 P C 0.509 177.463 177.300 -0.577 0.000 1.259 183 P CA 0.266 62.910 63.100 -0.761 0.000 0.841 183 P CB 0.330 31.375 31.700 -1.092 0.000 1.232 184 S N -0.647 114.598 115.700 -0.759 0.000 2.461 184 S HA 0.165 4.635 4.470 -0.001 0.000 0.228 184 S C 1.855 176.324 174.600 -0.220 0.000 1.005 184 S CA 0.977 58.676 58.200 -0.835 0.000 0.942 184 S CB -1.620 60.859 63.200 -1.202 0.000 0.776 184 S HN 0.257 nan 8.310 nan 0.000 0.514 185 G N 0.786 109.476 108.800 -0.184 0.000 2.155 185 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 185 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 185 G C 0.200 175.085 174.900 -0.025 0.000 0.983 185 G CA 0.601 45.647 45.100 -0.090 0.000 0.676 185 G HN 0.839 nan 8.290 nan 0.000 0.528 186 T N -0.428 114.145 114.554 0.031 0.000 2.898 186 T HA 0.501 4.850 4.350 -0.001 0.000 0.301 186 T C 0.308 174.957 174.700 -0.086 0.000 1.049 186 T CA 0.317 62.500 62.100 0.137 0.000 1.095 186 T CB 1.133 70.098 68.868 0.162 0.000 0.976 186 T HN 0.648 nan 8.240 nan 0.000 0.539 187 V N 5.160 125.062 119.914 -0.019 0.000 2.444 187 V HA 0.340 4.460 4.120 -0.001 0.000 0.294 187 V C -0.996 175.121 176.094 0.038 0.000 1.022 187 V CA -0.992 61.268 62.300 -0.067 0.000 0.850 187 V CB 1.171 32.987 31.823 -0.013 0.000 0.992 187 V HN 0.800 nan 8.190 nan 0.000 0.426 188 Y N 2.973 123.292 120.300 0.031 0.000 2.465 188 Y HA 0.286 4.836 4.550 -0.001 0.000 0.331 188 Y C 1.327 177.230 175.900 0.004 0.000 1.102 188 Y CA -0.435 57.677 58.100 0.020 0.000 1.358 188 Y CB 0.578 39.037 38.460 -0.003 0.000 1.213 188 Y HN 0.793 nan 8.280 nan 0.000 0.525 189 S N 1.410 117.221 115.700 0.185 0.000 2.617 189 S HA 0.050 4.520 4.470 -0.001 0.000 0.259 189 S C 1.298 175.904 174.600 0.010 0.000 1.301 189 S CA -0.346 57.905 58.200 0.085 0.000 0.984 189 S CB 0.835 64.080 63.200 0.074 0.000 0.954 189 S HN 0.821 nan 8.310 nan 0.000 0.572 190 E N 0.274 120.456 120.200 -0.031 0.000 2.110 190 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 190 E C 1.923 178.456 176.600 -0.113 0.000 0.988 190 E CA 1.294 57.612 56.400 -0.137 0.000 0.804 190 E CB -0.183 29.497 29.700 -0.033 0.000 0.745 190 E HN 0.859 nan 8.360 nan 0.000 0.458 191 E N -0.434 119.747 120.200 -0.031 0.000 2.051 191 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 191 E C 1.860 178.444 176.600 -0.026 0.000 0.991 191 E CA 1.789 58.176 56.400 -0.021 0.000 0.799 191 E CB 0.046 29.746 29.700 -0.000 0.000 0.748 191 E HN 0.210 nan 8.360 nan 0.000 0.449 192 T N 1.658 116.227 114.554 0.025 0.000 2.708 192 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 192 T C 1.864 176.583 174.700 0.032 0.000 1.037 192 T CA 1.128 63.289 62.100 0.102 0.000 1.146 192 T CB -0.078 68.807 68.868 0.028 0.000 0.865 192 T HN 0.161 nan 8.240 nan 0.000 0.435 193 I N 1.319 121.841 120.570 -0.080 0.000 2.226 193 I HA -0.101 4.068 4.170 -0.001 0.000 0.245 193 I C 2.263 178.305 176.117 -0.125 0.000 1.100 193 I CA 1.472 62.681 61.300 -0.153 0.000 1.374 193 I CB -0.879 36.919 38.000 -0.337 0.000 1.057 193 I HN 0.294 nan 8.210 nan 0.000 0.413 194 K N 0.844 121.172 120.400 -0.120 0.000 2.025 194 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 194 K C 2.127 178.680 176.600 -0.078 0.000 1.049 194 K CA 1.219 57.501 56.287 -0.009 0.000 0.933 194 K CB -0.085 32.434 32.500 0.033 0.000 0.714 194 K HN 0.237 nan 8.250 nan 0.000 0.438 195 K N 0.583 120.865 120.400 -0.197 0.000 2.097 195 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 195 K C 2.091 178.426 176.600 -0.443 0.000 1.049 195 K CA 0.900 56.912 56.287 -0.457 0.000 0.933 195 K CB -0.158 31.795 32.500 -0.911 0.000 0.717 195 K HN 0.022 nan 8.250 nan 0.000 0.442 196 L N 1.188 122.314 121.223 -0.161 0.000 2.017 196 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 196 L C 1.997 178.791 176.870 -0.127 0.000 1.073 196 L CA 1.799 56.655 54.840 0.026 0.000 0.745 196 L CB -0.569 41.523 42.059 0.056 0.000 0.894 196 L HN -0.016 nan 8.230 nan 0.000 0.432 197 S N -0.124 115.512 115.700 -0.106 0.000 2.359 197 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 197 S C 1.602 176.239 174.600 0.063 0.000 1.035 197 S CA 1.427 59.607 58.200 -0.033 0.000 1.018 197 S CB -0.584 62.732 63.200 0.193 0.000 0.876 197 S HN 0.543 nan 8.310 nan 0.000 0.448 198 D N 1.199 121.604 120.400 0.008 0.000 2.097 198 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 198 D C 1.934 178.222 176.300 -0.020 0.000 0.989 198 D CA 0.631 54.630 54.000 -0.002 0.000 0.827 198 D CB -0.522 40.242 40.800 -0.059 0.000 0.966 198 D HN 0.209 nan 8.370 nan 0.000 0.456 199 L N 0.815 121.994 121.223 -0.074 0.000 1.994 199 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 199 L C 2.198 179.058 176.870 -0.017 0.000 1.071 199 L CA 1.492 56.301 54.840 -0.052 0.000 0.745 199 L CB -0.696 41.336 42.059 -0.044 0.000 0.892 199 L HN 0.016 nan 8.230 nan 0.000 0.431 200 L N -0.693 120.499 121.223 -0.051 0.000 2.141 200 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 200 L C 2.548 179.512 176.870 0.157 0.000 1.094 200 L CA 1.481 56.300 54.840 -0.036 0.000 0.763 200 L CB -0.658 41.198 42.059 -0.338 0.000 0.908 200 L HN 0.488 nan 8.230 nan 0.000 0.437 201 E N 1.038 121.384 120.200 0.244 0.000 2.031 201 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 201 E C 2.250 178.899 176.600 0.081 0.000 0.994 201 E CA 1.377 57.900 56.400 0.204 0.000 0.800 201 E CB 0.077 29.876 29.700 0.165 0.000 0.752 201 E HN 0.319 nan 8.360 nan 0.000 0.447 202 K N 0.438 120.867 120.400 0.049 0.000 2.009 202 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 202 K C 1.999 178.607 176.600 0.014 0.000 1.049 202 K CA 1.662 57.960 56.287 0.018 0.000 0.929 202 K CB 0.019 32.520 32.500 0.002 0.000 0.714 202 K HN -0.062 nan 8.250 nan 0.000 0.440 203 K N 0.600 121.010 120.400 0.017 0.000 2.211 203 K HA -0.006 4.314 4.320 -0.001 0.000 0.203 203 K C 2.222 178.827 176.600 0.009 0.000 1.050 203 K CA 0.999 57.291 56.287 0.008 0.000 0.945 203 K CB -0.173 32.329 32.500 0.005 0.000 0.732 203 K HN 0.135 nan 8.250 nan 0.000 0.451 204 S N 1.496 117.212 115.700 0.027 0.000 2.382 204 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 204 S C 1.834 176.431 174.600 -0.006 0.000 1.027 204 S CA 1.231 59.440 58.200 0.014 0.000 0.991 204 S CB -0.021 63.197 63.200 0.030 0.000 0.823 204 S HN 0.341 nan 8.310 nan 0.000 0.469 205 K N 1.085 121.484 120.400 -0.001 0.000 2.026 205 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 205 K C 2.299 178.892 176.600 -0.012 0.000 1.048 205 K CA 1.257 57.539 56.287 -0.008 0.000 0.929 205 K CB -0.188 32.309 32.500 -0.004 0.000 0.713 205 K HN 0.403 nan 8.250 nan 0.000 0.439 206 E N 1.348 121.542 120.200 -0.011 0.000 2.038 206 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 206 E C 1.968 178.554 176.600 -0.023 0.000 1.000 206 E CA 1.655 58.046 56.400 -0.015 0.000 0.803 206 E CB -0.108 29.584 29.700 -0.013 0.000 0.750 206 E HN 0.453 nan 8.360 nan 0.000 0.448 207 I N -3.167 117.387 120.570 -0.027 0.000 3.111 207 I HA 0.230 4.400 4.170 -0.001 0.000 0.272 207 I C 1.234 177.327 176.117 -0.040 0.000 1.268 207 I CA 0.775 62.051 61.300 -0.040 0.000 1.467 207 I CB -0.072 37.899 38.000 -0.048 0.000 1.087 207 I HN 0.220 nan 8.210 nan 0.000 0.467 208 G N 1.983 110.764 108.800 -0.031 0.000 2.198 208 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 208 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 208 G C 0.069 174.946 174.900 -0.039 0.000 1.042 208 G CA 0.420 45.502 45.100 -0.030 0.000 0.791 208 G HN 0.747 nan 8.290 nan 0.000 0.502 209 R N -0.589 119.884 120.500 -0.046 0.000 2.633 209 R HA 0.442 4.781 4.340 -0.001 0.000 0.255 209 R C -3.049 173.212 176.300 -0.065 0.000 1.106 209 R CA -1.615 54.446 56.100 -0.065 0.000 0.959 209 R CB 1.702 31.968 30.300 -0.057 0.000 1.259 209 R HN 0.017 nan 8.270 nan 0.000 0.453 210 P HA 0.145 nan 4.420 nan 0.000 0.268 210 P C -0.702 176.583 177.300 -0.024 0.000 1.204 210 P CA 0.105 63.132 63.100 -0.123 0.000 0.768 210 P CB 0.490 32.026 31.700 -0.273 0.000 0.842 211 I N 3.815 124.400 120.570 0.024 0.000 2.328 211 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 211 I C 0.274 176.491 176.117 0.166 0.000 1.012 211 I CA -0.651 60.714 61.300 0.108 0.000 1.195 211 I CB 0.225 38.269 38.000 0.074 0.000 1.350 211 I HN 0.188 nan 8.210 nan 0.000 0.464 212 F N 6.196 126.267 119.950 0.202 0.000 2.410 212 F HA 0.340 4.867 4.527 -0.001 0.000 0.334 212 F C 0.633 176.563 175.800 0.218 0.000 1.134 212 F CA -0.011 58.153 58.000 0.273 0.000 1.227 212 F CB 0.696 39.836 39.000 0.233 0.000 1.194 212 F HN 0.231 nan 8.300 nan 0.000 0.571 213 I N 3.969 124.779 120.570 0.399 0.000 2.321 213 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 213 I C -0.860 175.409 176.117 0.254 0.000 0.998 213 I CA -0.558 60.874 61.300 0.220 0.000 1.227 213 I CB 1.110 39.176 38.000 0.109 0.000 1.368 213 I HN 0.265 nan 8.210 nan 0.000 0.466 214 I N 6.658 127.329 120.570 0.169 0.000 2.307 214 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 214 I C 0.521 176.648 176.117 0.018 0.000 1.054 214 I CA 0.043 61.375 61.300 0.053 0.000 1.218 214 I CB 1.298 39.266 38.000 -0.055 0.000 1.398 214 I HN 0.537 nan 8.210 nan 0.000 0.475 215 A N 4.271 127.096 122.820 0.007 0.000 2.316 215 A HA 0.361 4.680 4.320 -0.001 0.000 0.311 215 A C -0.169 177.397 177.584 -0.031 0.000 1.339 215 A CA -0.417 51.615 52.037 -0.009 0.000 0.960 215 A CB -0.082 18.888 19.000 -0.050 0.000 1.152 215 A HN 0.605 nan 8.150 nan 0.000 0.547 216 D N 2.692 123.093 120.400 0.003 0.000 2.422 216 D HA 0.192 4.831 4.640 -0.001 0.000 0.227 216 D C 0.349 176.651 176.300 0.003 0.000 1.190 216 D CA 0.175 54.185 54.000 0.017 0.000 0.905 216 D CB 0.429 41.316 40.800 0.145 0.000 1.034 216 D HN 0.599 nan 8.370 nan 0.000 0.507 217 E N 3.953 124.128 120.200 -0.042 0.000 2.585 217 E HA 0.097 4.446 4.350 -0.001 0.000 0.206 217 E C -1.526 175.028 176.600 -0.077 0.000 1.007 217 E CA -0.933 55.467 56.400 0.000 0.000 1.028 217 E CB 0.633 30.375 29.700 0.070 0.000 1.087 217 E HN 0.479 nan 8.360 nan 0.000 0.455 218 P HA -0.158 nan 4.420 nan 0.000 0.222 218 P C 0.470 177.413 177.300 -0.594 0.000 1.147 218 P CA 1.093 63.785 63.100 -0.679 0.000 0.790 218 P CB -0.028 31.196 31.700 -0.793 0.000 0.780 219 Y N -0.523 119.649 120.300 -0.215 0.000 2.468 219 Y HA 0.247 4.797 4.550 -0.001 0.000 0.268 219 Y C 2.632 178.460 175.900 -0.121 0.000 1.177 219 Y CA -0.380 57.584 58.100 -0.228 0.000 1.265 219 Y CB -0.746 37.522 38.460 -0.320 0.000 1.103 219 Y HN -0.167 nan 8.280 nan 0.000 0.522 220 R N 1.275 121.837 120.500 0.103 0.000 2.165 220 R HA -0.288 4.052 4.340 -0.001 0.000 0.254 220 R C 1.046 177.416 176.300 0.116 0.000 1.153 220 R CA 2.528 58.711 56.100 0.138 0.000 0.971 220 R CB 0.017 30.457 30.300 0.234 0.000 0.878 220 R HN 0.254 nan 8.270 nan 0.000 0.449 221 E N -0.126 120.151 120.200 0.128 0.000 2.385 221 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 221 E C 0.199 176.813 176.600 0.023 0.000 1.013 221 E CA 0.398 56.863 56.400 0.108 0.000 0.866 221 E CB 0.323 30.119 29.700 0.162 0.000 0.832 221 E HN 0.409 nan 8.360 nan 0.000 0.500 222 I N 1.682 122.232 120.570 -0.033 0.000 2.268 222 I HA 0.097 4.267 4.170 -0.001 0.000 0.298 222 I C -0.478 175.388 176.117 -0.418 0.000 1.185 222 I CA -0.316 60.877 61.300 -0.177 0.000 1.548 222 I CB 0.050 37.954 38.000 -0.160 0.000 1.492 222 I HN -0.139 nan 8.210 nan 0.000 0.711 223 V N 6.368 126.005 119.914 -0.462 0.000 2.841 223 V HA 0.508 4.628 4.120 -0.001 0.000 0.310 223 V C -1.267 174.557 176.094 -0.449 0.000 1.090 223 V CA -0.391 61.634 62.300 -0.459 0.000 0.930 223 V CB 2.384 34.116 31.823 -0.152 0.000 1.014 223 V HN 0.359 nan 8.190 nan 0.000 0.425 224 Y N 2.757 123.079 120.300 0.036 0.000 2.587 224 Y HA 0.573 5.122 4.550 -0.001 0.000 0.337 224 Y C 0.795 176.702 175.900 0.012 0.000 1.065 224 Y CA -0.987 57.131 58.100 0.031 0.000 1.126 224 Y CB 1.027 39.497 38.460 0.016 0.000 1.279 224 Y HN 0.729 nan 8.280 nan 0.000 0.489 225 D N 0.333 120.847 120.400 0.190 0.000 2.911 225 D HA -0.174 4.466 4.640 -0.001 0.000 0.227 225 D C 1.173 177.515 176.300 0.070 0.000 1.164 225 D CA 1.701 55.758 54.000 0.095 0.000 0.782 225 D CB -1.385 39.450 40.800 0.060 0.000 1.094 225 D HN 1.142 nan 8.370 nan 0.000 0.425 226 G N -0.682 108.161 108.800 0.073 0.000 2.203 226 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 226 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 226 G C 0.417 175.348 174.900 0.050 0.000 1.012 226 G CA 0.251 45.384 45.100 0.056 0.000 0.749 226 G HN 0.522 nan 8.290 nan 0.000 0.512 227 I N 0.654 121.254 120.570 0.049 0.000 2.692 227 I HA 0.431 4.601 4.170 -0.001 0.000 0.284 227 I C 1.085 177.231 176.117 0.049 0.000 1.159 227 I CA 0.553 61.881 61.300 0.046 0.000 1.423 227 I CB 0.134 38.157 38.000 0.040 0.000 1.380 227 I HN 0.431 nan 8.210 nan 0.000 0.580 228 K N 5.915 126.351 120.400 0.060 0.000 2.172 228 K HA 0.559 4.879 4.320 -0.001 0.000 0.276 228 K C -0.617 176.033 176.600 0.084 0.000 1.013 228 K CA -0.527 55.808 56.287 0.081 0.000 0.913 228 K CB 0.977 33.530 32.500 0.089 0.000 1.055 228 K HN 0.437 nan 8.250 nan 0.000 0.461 229 V N 5.419 125.398 119.914 0.110 0.000 2.277 229 V HA 0.247 4.367 4.120 -0.001 0.000 0.269 229 V C -2.282 173.901 176.094 0.147 0.000 1.036 229 V CA -1.842 60.520 62.300 0.103 0.000 0.821 229 V CB 0.715 32.599 31.823 0.101 0.000 1.052 229 V HN 0.816 nan 8.190 nan 0.000 0.462 230 P HA 0.029 nan 4.420 nan 0.000 0.262 230 P C -0.538 176.877 177.300 0.191 0.000 1.182 230 P CA 0.035 63.223 63.100 0.147 0.000 0.761 230 P CB 0.208 31.822 31.700 -0.143 0.000 0.795 231 F N 4.086 124.153 119.950 0.195 0.000 2.438 231 F HA 0.035 4.561 4.527 -0.001 0.000 0.360 231 F C 1.346 177.306 175.800 0.266 0.000 1.118 231 F CA -0.034 58.008 58.000 0.069 0.000 1.164 231 F CB 0.443 39.327 39.000 -0.192 0.000 1.131 231 F HN 0.065 nan 8.300 nan 0.000 0.527 232 V N 3.425 123.308 119.914 -0.052 0.000 2.490 232 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 232 V C 2.350 178.625 176.094 0.301 0.000 1.061 232 V CA 2.333 64.728 62.300 0.158 0.000 1.064 232 V CB -1.408 30.428 31.823 0.022 0.000 0.670 232 V HN 0.918 nan 8.190 nan 0.000 0.461 233 T N -1.432 113.288 114.554 0.277 0.000 2.803 233 T HA -0.239 4.110 4.350 -0.001 0.000 0.269 233 T C 1.743 176.623 174.700 0.299 0.000 1.052 233 T CA 1.379 63.698 62.100 0.366 0.000 1.136 233 T CB -0.383 68.830 68.868 0.575 0.000 0.864 233 T HN 0.495 nan 8.240 nan 0.000 0.467 234 K N 0.019 120.588 120.400 0.281 0.000 2.211 234 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 234 K C 1.803 178.322 176.600 -0.136 0.000 1.050 234 K CA 1.258 57.553 56.287 0.013 0.000 0.945 234 K CB -0.215 32.207 32.500 -0.131 0.000 0.732 234 K HN 0.523 nan 8.250 nan 0.000 0.451 235 Y N -1.661 118.731 120.300 0.154 0.000 2.476 235 Y HA 0.042 4.592 4.550 -0.001 0.000 0.283 235 Y C 0.446 176.469 175.900 0.203 0.000 1.109 235 Y CA 0.026 58.212 58.100 0.144 0.000 1.246 235 Y CB 0.325 38.861 38.460 0.126 0.000 1.068 235 Y HN -0.060 nan 8.280 nan 0.000 0.552 236 Y N 0.497 120.907 120.300 0.182 0.000 2.421 236 Y HA 0.283 4.832 4.550 -0.001 0.000 0.339 236 Y C 0.303 176.251 175.900 0.081 0.000 0.996 236 Y CA -1.731 56.430 58.100 0.101 0.000 1.046 236 Y CB 1.274 39.788 38.460 0.089 0.000 1.226 236 Y HN -0.079 nan 8.280 nan 0.000 0.445 237 D N 1.724 121.906 120.400 -0.364 0.000 2.097 237 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 237 D C -0.072 176.091 176.300 -0.229 0.000 0.984 237 D CA 1.541 55.395 54.000 -0.243 0.000 0.826 237 D CB 0.191 40.838 40.800 -0.254 0.000 0.973 237 D HN 0.483 nan 8.370 nan 0.000 0.460 238 N N 1.176 119.533 118.700 -0.571 0.000 3.245 238 N HA 0.070 4.810 4.740 -0.001 0.000 0.296 238 N C -0.789 174.723 175.510 0.003 0.000 1.254 238 N CA 0.291 53.027 53.050 -0.524 0.000 1.190 238 N CB 0.527 38.333 38.487 -1.136 0.000 1.460 238 N HN -0.037 nan 8.380 nan 0.000 0.538 239 T N 1.118 115.846 114.554 0.290 0.000 2.812 239 T HA 0.460 4.810 4.350 -0.001 0.000 0.282 239 T C 0.276 175.204 174.700 0.380 0.000 0.990 239 T CA -0.465 61.872 62.100 0.394 0.000 0.960 239 T CB 1.657 70.710 68.868 0.310 0.000 0.948 239 T HN 0.090 nan 8.240 nan 0.000 0.438 240 L N 3.350 124.774 121.223 0.335 0.000 2.305 240 L HA 0.616 4.956 4.340 -0.001 0.000 0.284 240 L C -0.498 176.420 176.870 0.080 0.000 1.013 240 L CA -1.043 53.902 54.840 0.174 0.000 0.819 240 L CB 1.647 43.745 42.059 0.065 0.000 1.227 240 L HN 0.352 nan 8.230 nan 0.000 0.417 241 V N 1.983 121.932 119.914 0.058 0.000 2.472 241 V HA 0.345 4.464 4.120 -0.001 0.000 0.290 241 V C -0.222 175.870 176.094 -0.004 0.000 1.037 241 V CA -0.510 61.791 62.300 0.003 0.000 0.908 241 V CB 1.721 33.534 31.823 -0.017 0.000 0.985 241 V HN 0.805 nan 8.190 nan 0.000 0.454 242 C N 5.112 124.367 119.300 -0.076 0.000 2.345 242 C HA 0.702 5.161 4.460 -0.001 0.000 0.323 242 C C -0.519 174.357 174.990 -0.190 0.000 1.276 242 C CA -0.826 58.106 59.018 -0.142 0.000 1.543 242 C CB 0.175 27.818 27.740 -0.163 0.000 2.211 242 C HN 0.848 nan 8.230 nan 0.000 0.493 243 Y N 2.167 122.128 120.300 -0.566 0.000 2.553 243 Y HA 0.740 5.290 4.550 -0.001 0.000 0.347 243 Y C -0.039 175.472 175.900 -0.649 0.000 1.019 243 Y CA -0.142 57.533 58.100 -0.708 0.000 1.032 243 Y CB 1.903 39.683 38.460 -1.133 0.000 1.284 243 Y HN 0.758 nan 8.280 nan 0.000 0.466 244 S N 2.104 117.053 115.700 -1.251 0.000 2.651 244 S HA 0.432 4.902 4.470 -0.001 0.000 0.279 244 S C -1.463 172.442 174.600 -1.159 0.000 1.148 244 S CA -0.706 56.979 58.200 -0.857 0.000 0.837 244 S CB 1.106 64.020 63.200 -0.476 0.000 1.138 244 S HN 0.579 nan 8.310 nan 0.000 0.478 245 Y N 0.944 120.998 120.300 -0.409 0.000 2.645 245 Y HA 0.362 4.912 4.550 -0.001 0.000 0.307 245 Y C 2.015 177.783 175.900 -0.221 0.000 1.151 245 Y CA -0.381 57.575 58.100 -0.240 0.000 1.291 245 Y CB -0.142 38.279 38.460 -0.065 0.000 1.135 245 Y HN 0.650 nan 8.280 nan 0.000 0.523 246 S N 0.057 115.632 115.700 -0.209 0.000 2.371 246 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 246 S C 1.752 176.291 174.600 -0.100 0.000 1.029 246 S CA 1.398 59.503 58.200 -0.158 0.000 0.978 246 S CB 0.075 63.149 63.200 -0.210 0.000 0.833 246 S HN 0.367 nan 8.310 nan 0.000 0.466 247 K N 1.164 121.465 120.400 -0.166 0.000 2.244 247 K HA 0.174 4.493 4.320 -0.001 0.000 0.200 247 K C 2.415 179.048 176.600 0.055 0.000 1.052 247 K CA 0.797 57.067 56.287 -0.029 0.000 0.980 247 K CB -0.267 32.138 32.500 -0.159 0.000 0.838 247 K HN 0.351 nan 8.250 nan 0.000 0.481 248 S N 0.930 116.629 115.700 -0.002 0.000 2.356 248 S HA -0.089 4.380 4.470 -0.001 0.000 0.223 248 S C 1.662 176.350 174.600 0.147 0.000 1.032 248 S CA 1.030 59.295 58.200 0.108 0.000 1.005 248 S CB -0.380 62.915 63.200 0.157 0.000 0.867 248 S HN 0.179 nan 8.310 nan 0.000 0.449 249 L N 0.964 122.273 121.223 0.144 0.000 2.640 249 L HA 0.335 4.674 4.340 -0.001 0.000 0.230 249 L C 0.254 177.170 176.870 0.077 0.000 1.123 249 L CA -0.162 54.749 54.840 0.120 0.000 0.900 249 L CB -0.261 41.875 42.059 0.128 0.000 1.146 249 L HN 0.230 nan 8.230 nan 0.000 0.484 250 S N 1.254 116.998 115.700 0.073 0.000 3.706 250 S HA -0.145 4.325 4.470 -0.001 0.000 0.363 250 S C 0.347 174.951 174.600 0.006 0.000 0.999 250 S CA 0.416 58.647 58.200 0.052 0.000 1.143 250 S CB -1.401 61.837 63.200 0.063 0.000 0.902 250 S HN 0.365 nan 8.310 nan 0.000 0.476 251 L N 0.049 121.257 121.223 -0.025 0.000 2.999 251 L HA 0.207 4.547 4.340 -0.001 0.000 0.263 251 L C -1.194 175.601 176.870 -0.126 0.000 1.320 251 L CA -1.545 53.240 54.840 -0.092 0.000 0.913 251 L CB 0.314 42.291 42.059 -0.137 0.000 1.296 251 L HN 0.139 nan 8.230 nan 0.000 0.546 252 P HA -0.138 nan 4.420 nan 0.000 0.215 252 P C 1.505 178.746 177.300 -0.099 0.000 1.157 252 P CA 1.446 64.495 63.100 -0.086 0.000 0.863 252 P CB 0.313 31.986 31.700 -0.045 0.000 0.787 253 G N -0.088 108.657 108.800 -0.092 0.000 2.744 253 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.211 253 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.211 253 G C 1.361 176.177 174.900 -0.139 0.000 1.143 253 G CA 0.167 45.216 45.100 -0.085 0.000 0.788 253 G HN 0.211 nan 8.290 nan 0.000 0.534 254 E N 0.395 120.435 120.200 -0.267 0.000 2.385 254 E HA 0.015 4.364 4.350 -0.001 0.000 0.194 254 E C 0.405 176.743 176.600 -0.437 0.000 1.013 254 E CA -0.024 56.060 56.400 -0.527 0.000 0.866 254 E CB 0.159 29.184 29.700 -1.125 0.000 0.832 254 E HN 0.135 nan 8.360 nan 0.000 0.500 255 R N 0.127 120.467 120.500 -0.267 0.000 2.983 255 R HA -0.188 4.152 4.340 -0.001 0.000 0.272 255 R C -0.529 175.682 176.300 -0.149 0.000 0.926 255 R CA 0.199 56.199 56.100 -0.167 0.000 0.667 255 R CB -2.826 27.411 30.300 -0.105 0.000 1.540 255 R HN 0.174 nan 8.270 nan 0.000 0.467 256 I N -0.724 119.773 120.570 -0.122 0.000 2.534 256 I HA 0.801 4.970 4.170 -0.001 0.000 0.288 256 I C 0.404 176.596 176.117 0.125 0.000 1.077 256 I CA 0.170 61.467 61.300 -0.005 0.000 1.051 256 I CB 2.147 40.130 38.000 -0.028 0.000 1.234 256 I HN 0.538 nan 8.210 nan 0.000 0.425 257 G N 5.452 114.340 108.800 0.148 0.000 2.570 257 G HA2 0.602 4.562 3.960 -0.001 0.000 0.310 257 G HA3 0.602 4.562 3.960 -0.001 0.000 0.310 257 G C -1.960 173.076 174.900 0.228 0.000 1.266 257 G CA -0.022 45.148 45.100 0.117 0.000 0.825 257 G HN 0.946 nan 8.290 nan 0.000 0.483 258 Y N -2.750 117.613 120.300 0.105 0.000 2.713 258 Y HA 0.757 5.307 4.550 -0.001 0.000 0.335 258 Y C -1.453 174.493 175.900 0.077 0.000 1.222 258 Y CA -1.556 56.610 58.100 0.111 0.000 1.061 258 Y CB 1.094 39.642 38.460 0.146 0.000 1.314 258 Y HN 0.610 nan 8.280 nan 0.000 0.453 259 V N 2.695 122.841 119.914 0.387 0.000 2.495 259 V HA 0.538 4.658 4.120 -0.001 0.000 0.298 259 V C -1.163 175.122 176.094 0.318 0.000 1.031 259 V CA -0.657 61.787 62.300 0.241 0.000 0.871 259 V CB 1.610 33.476 31.823 0.072 0.000 0.988 259 V HN 0.745 nan 8.190 nan 0.000 0.432 260 L N 6.421 127.792 121.223 0.247 0.000 2.305 260 L HA 0.663 5.002 4.340 -0.001 0.000 0.284 260 L C -0.511 176.415 176.870 0.094 0.000 1.013 260 L CA 0.023 54.927 54.840 0.106 0.000 0.819 260 L CB 1.670 43.755 42.059 0.043 0.000 1.227 260 L HN 0.433 nan 8.230 nan 0.000 0.417 261 V N 7.771 127.757 119.914 0.121 0.000 2.266 261 V HA 0.407 4.527 4.120 -0.001 0.000 0.271 261 V C -2.085 174.106 176.094 0.162 0.000 1.032 261 V CA -1.444 60.964 62.300 0.181 0.000 0.806 261 V CB 0.813 32.804 31.823 0.281 0.000 1.052 261 V HN 0.694 nan 8.190 nan 0.000 0.449 262 P HA 0.137 nan 4.420 nan 0.000 0.271 262 P C 0.437 177.857 177.300 0.199 0.000 1.233 262 P CA -0.087 63.200 63.100 0.311 0.000 0.789 262 P CB 0.868 32.826 31.700 0.430 0.000 0.951 263 D N 0.605 121.111 120.400 0.176 0.000 2.219 263 D HA -0.112 4.528 4.640 -0.001 0.000 0.205 263 D C 1.154 177.485 176.300 0.052 0.000 0.970 263 D CA 1.269 55.315 54.000 0.078 0.000 0.851 263 D CB -0.185 40.646 40.800 0.052 0.000 0.943 263 D HN 0.437 nan 8.370 nan 0.000 0.488 264 E N 0.331 120.579 120.200 0.080 0.000 2.478 264 E HA -0.024 4.325 4.350 -0.001 0.000 0.198 264 E C 0.793 177.409 176.600 0.026 0.000 1.046 264 E CA -0.116 56.307 56.400 0.040 0.000 0.870 264 E CB -0.057 29.669 29.700 0.043 0.000 0.818 264 E HN 0.232 nan 8.360 nan 0.000 0.527 265 V N -0.156 119.800 119.914 0.070 0.000 2.963 265 V HA -0.090 4.030 4.120 -0.001 0.000 0.306 265 V C 1.452 177.555 176.094 0.015 0.000 1.077 265 V CA -0.454 61.907 62.300 0.102 0.000 1.124 265 V CB 0.221 32.211 31.823 0.279 0.000 0.987 265 V HN 0.359 nan 8.190 nan 0.000 0.487 266 Y N 0.257 120.573 120.300 0.027 0.000 2.133 266 Y HA -0.149 4.400 4.550 -0.001 0.000 0.279 266 Y C 0.986 176.921 175.900 0.058 0.000 1.209 266 Y CA 1.767 59.883 58.100 0.026 0.000 1.152 266 Y CB -0.451 38.031 38.460 0.036 0.000 0.961 266 Y HN 0.769 nan 8.280 nan 0.000 0.512 267 D N -0.202 119.563 120.400 -1.057 0.000 2.318 267 D HA 0.087 4.727 4.640 -0.001 0.000 0.233 267 D C 0.461 176.454 176.300 -0.511 0.000 1.348 267 D CA -0.411 53.192 54.000 -0.662 0.000 0.983 267 D CB 0.997 41.465 40.800 -0.552 0.000 1.416 267 D HN 0.150 nan 8.370 nan 0.000 0.558 268 K N 2.373 122.643 120.400 -0.217 0.000 2.026 268 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 268 K C 1.547 178.136 176.600 -0.019 0.000 1.048 268 K CA 1.317 57.561 56.287 -0.072 0.000 0.929 268 K CB -0.120 32.363 32.500 -0.028 0.000 0.713 268 K HN 0.416 nan 8.250 nan 0.000 0.439 269 A N 1.509 124.306 122.820 -0.038 0.000 1.892 269 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 269 A C 2.135 179.744 177.584 0.042 0.000 1.188 269 A CA 2.100 54.145 52.037 0.013 0.000 0.631 269 A CB -0.594 18.404 19.000 -0.004 0.000 0.822 269 A HN 0.636 nan 8.150 nan 0.000 0.447 270 E N -0.925 119.267 120.200 -0.014 0.000 2.072 270 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 270 E C 1.918 178.555 176.600 0.062 0.000 0.982 270 E CA 1.184 57.603 56.400 0.031 0.000 0.803 270 E CB -0.164 29.568 29.700 0.052 0.000 0.755 270 E HN 0.424 nan 8.360 nan 0.000 0.453 271 L N 0.230 121.472 121.223 0.031 0.000 2.072 271 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 271 L C 2.162 179.062 176.870 0.050 0.000 1.079 271 L CA 1.669 56.551 54.840 0.070 0.000 0.752 271 L CB -0.825 41.294 42.059 0.101 0.000 0.906 271 L HN 0.237 nan 8.230 nan 0.000 0.436 272 Y N -0.001 120.280 120.300 -0.032 0.000 2.224 272 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 272 Y C 2.376 178.256 175.900 -0.033 0.000 1.146 272 Y CA 1.710 59.794 58.100 -0.026 0.000 1.182 272 Y CB -0.366 38.099 38.460 0.007 0.000 0.983 272 Y HN 0.264 nan 8.280 nan 0.000 0.524 273 A N 0.209 123.088 122.820 0.098 0.000 1.877 273 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 273 A C 2.417 179.961 177.584 -0.068 0.000 1.186 273 A CA 1.869 53.919 52.037 0.022 0.000 0.620 273 A CB -1.477 17.560 19.000 0.061 0.000 0.822 273 A HN 0.553 nan 8.150 nan 0.000 0.443 274 A N -0.599 122.188 122.820 -0.055 0.000 1.902 274 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 274 A C 2.232 179.710 177.584 -0.176 0.000 1.181 274 A CA 1.790 53.780 52.037 -0.079 0.000 0.623 274 A CB -0.957 18.022 19.000 -0.034 0.000 0.818 274 A HN 0.391 nan 8.150 nan 0.000 0.443 275 V N -0.782 118.971 119.914 -0.267 0.000 2.332 275 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 275 V C 2.674 178.386 176.094 -0.635 0.000 1.055 275 V CA 2.133 64.162 62.300 -0.451 0.000 1.038 275 V CB -1.060 30.455 31.823 -0.514 0.000 0.651 275 V HN 0.726 nan 8.190 nan 0.000 0.450 276 C N 0.543 119.503 119.300 -0.567 0.000 2.429 276 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 276 C C 2.923 177.809 174.990 -0.175 0.000 1.262 276 C CA 0.827 59.622 59.018 -0.371 0.000 1.733 276 C CB -1.686 25.967 27.740 -0.146 0.000 2.010 276 C HN 0.689 nan 8.230 nan 0.000 0.483 277 G N 0.243 108.960 108.800 -0.140 0.000 2.418 277 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.217 277 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.217 277 G C 1.872 176.716 174.900 -0.094 0.000 1.158 277 G CA 1.012 46.063 45.100 -0.082 0.000 0.771 277 G HN 0.614 nan 8.290 nan 0.000 0.545 278 A N 0.930 123.670 122.820 -0.134 0.000 1.902 278 A HA 0.156 4.475 4.320 -0.001 0.000 0.217 278 A C 2.707 180.225 177.584 -0.110 0.000 1.181 278 A CA 2.069 54.033 52.037 -0.122 0.000 0.623 278 A CB -1.062 17.855 19.000 -0.138 0.000 0.818 278 A HN 0.514 nan 8.150 nan 0.000 0.443 279 G N -0.611 108.135 108.800 -0.090 0.000 2.418 279 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 279 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 279 G C 1.748 176.680 174.900 0.054 0.000 1.158 279 G CA 1.127 46.315 45.100 0.147 0.000 0.771 279 G HN 0.576 nan 8.290 nan 0.000 0.545 280 R N 0.446 120.955 120.500 0.016 0.000 2.066 280 R HA 0.085 4.424 4.340 -0.001 0.000 0.232 280 R C 2.902 179.150 176.300 -0.086 0.000 1.131 280 R CA 1.447 57.541 56.100 -0.010 0.000 0.955 280 R CB -0.437 29.865 30.300 0.002 0.000 0.851 280 R HN 0.254 nan 8.270 nan 0.000 0.432 281 A N 0.875 123.635 122.820 -0.100 0.000 1.940 281 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 281 A C 2.029 179.506 177.584 -0.179 0.000 1.176 281 A CA 1.243 53.213 52.037 -0.111 0.000 0.631 281 A CB -0.494 18.453 19.000 -0.088 0.000 0.814 281 A HN 0.380 nan 8.150 nan 0.000 0.446 282 L N -1.180 119.854 121.223 -0.315 0.000 2.610 282 L HA 0.160 4.500 4.340 -0.001 0.000 0.232 282 L C 1.599 178.093 176.870 -0.627 0.000 1.149 282 L CA 0.514 55.039 54.840 -0.525 0.000 0.872 282 L CB -0.248 41.316 42.059 -0.825 0.000 0.992 282 L HN 0.605 nan 8.230 nan 0.000 0.447 283 G N -1.417 107.151 108.800 -0.386 0.000 2.132 283 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.234 283 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.234 283 G C -0.191 174.670 174.900 -0.065 0.000 0.989 283 G CA -0.471 44.516 45.100 -0.189 0.000 0.676 283 G HN 0.193 nan 8.290 nan 0.000 0.522 284 Y N -0.695 119.632 120.300 0.044 0.000 2.308 284 Y HA 0.572 5.121 4.550 -0.001 0.000 0.329 284 Y C 1.337 177.274 175.900 0.061 0.000 1.111 284 Y CA -0.663 57.474 58.100 0.062 0.000 1.179 284 Y CB 1.511 40.024 38.460 0.088 0.000 1.201 284 Y HN -0.059 nan 8.280 nan 0.000 0.483 285 V N 0.957 121.002 119.914 0.219 0.000 2.806 285 V HA 0.087 4.207 4.120 -0.001 0.000 0.239 285 V C 0.354 176.512 176.094 0.107 0.000 1.113 285 V CA 0.821 63.195 62.300 0.123 0.000 1.137 285 V CB 0.302 32.189 31.823 0.107 0.000 0.865 285 V HN 0.988 nan 8.190 nan 0.000 0.482 286 C N -1.279 118.093 119.300 0.120 0.000 3.292 286 C HA 0.842 5.301 4.460 -0.001 0.000 0.338 286 C C -0.049 174.960 174.990 0.031 0.000 1.323 286 C CA -1.024 58.020 59.018 0.043 0.000 1.232 286 C CB 0.793 28.569 27.740 0.060 0.000 1.517 286 C HN 0.549 nan 8.230 nan 0.000 0.470 287 A N 1.035 123.840 122.820 -0.024 0.000 2.386 287 A HA 0.692 5.011 4.320 -0.001 0.000 0.248 287 A C -2.489 175.122 177.584 0.045 0.000 1.082 287 A CA -0.809 51.224 52.037 -0.007 0.000 0.789 287 A CB -0.766 18.223 19.000 -0.018 0.000 1.025 287 A HN 0.778 nan 8.150 nan 0.000 0.490 288 P HA -0.016 nan 4.420 nan 0.000 0.257 288 P C 0.962 178.311 177.300 0.082 0.000 1.189 288 P CA 0.663 63.851 63.100 0.146 0.000 0.780 288 P CB 0.627 32.536 31.700 0.348 0.000 0.772 289 S N 3.977 119.677 115.700 0.001 0.000 2.372 289 S HA -0.223 4.246 4.470 -0.001 0.000 0.227 289 S C 1.620 176.111 174.600 -0.182 0.000 1.044 289 S CA 1.527 59.679 58.200 -0.080 0.000 1.050 289 S CB -0.716 62.429 63.200 -0.091 0.000 0.901 289 S HN 0.375 nan 8.310 nan 0.000 0.447 290 L N 0.563 121.633 121.223 -0.256 0.000 2.012 290 L HA 0.002 4.342 4.340 -0.001 0.000 0.210 290 L C 1.922 178.538 176.870 -0.424 0.000 1.073 290 L CA 2.069 56.648 54.840 -0.436 0.000 0.748 290 L CB -1.038 40.650 42.059 -0.618 0.000 0.891 290 L HN 0.392 nan 8.230 nan 0.000 0.431 291 F N -0.464 119.425 119.950 -0.101 0.000 2.259 291 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 291 F C 2.553 178.270 175.800 -0.139 0.000 1.088 291 F CA 1.089 59.021 58.000 -0.113 0.000 1.358 291 F CB -0.833 38.114 39.000 -0.089 0.000 1.040 291 F HN 0.203 nan 8.300 nan 0.000 0.505 292 Q N 0.556 120.366 119.800 0.017 0.000 2.050 292 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 292 Q C 0.947 176.899 176.000 -0.080 0.000 0.980 292 Q CA 1.082 56.865 55.803 -0.032 0.000 0.840 292 Q CB -0.200 28.517 28.738 -0.035 0.000 0.898 292 Q HN 0.361 nan 8.270 nan 0.000 0.424 296 V N 1.130 120.996 119.914 -0.080 0.000 2.469 296 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 296 V C 2.084 178.157 176.094 -0.036 0.000 1.064 296 V CA 2.229 64.504 62.300 -0.042 0.000 1.066 296 V CB -0.660 31.151 31.823 -0.021 0.000 0.667 296 V HN 0.328 nan 8.190 nan 0.000 0.461 297 K N -1.387 118.987 120.400 -0.044 0.000 2.352 297 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 297 K C 1.446 178.021 176.600 -0.041 0.000 1.038 297 K CA 0.601 56.870 56.287 -0.031 0.000 1.023 297 K CB 0.108 32.596 32.500 -0.021 0.000 0.840 297 K HN 0.424 nan 8.250 nan 0.000 0.519 298 C N 2.154 121.412 119.300 -0.070 0.000 2.780 298 C HA 0.195 4.655 4.460 -0.001 0.000 0.287 298 C C 0.287 175.213 174.990 -0.107 0.000 1.288 298 C CA -0.663 58.313 59.018 -0.071 0.000 1.713 298 C CB -0.868 26.825 27.740 -0.079 0.000 1.955 298 C HN 0.330 nan 8.230 nan 0.000 0.613 299 Q N 0.789 120.492 119.800 -0.162 0.000 2.274 299 Q HA 0.316 4.656 4.340 -0.001 0.000 0.280 299 Q C 1.308 177.051 176.000 -0.430 0.000 1.047 299 Q CA 1.325 56.886 55.803 -0.403 0.000 0.907 299 Q CB 0.348 28.890 28.738 -0.326 0.000 1.171 299 Q HN 0.732 nan 8.270 nan 0.000 0.381 300 G N 1.786 110.172 108.800 -0.690 0.000 2.199 300 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 300 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 300 G C 0.345 175.266 174.900 0.033 0.000 0.982 300 G CA 0.067 45.103 45.100 -0.107 0.000 0.632 300 G HN 0.893 nan 8.290 nan 0.000 0.529 301 A N 0.448 123.265 122.820 -0.004 0.000 2.401 301 A HA 0.789 5.109 4.320 -0.001 0.000 0.259 301 A C 0.678 178.315 177.584 0.088 0.000 1.103 301 A CA 1.311 53.376 52.037 0.047 0.000 0.789 301 A CB 0.494 19.511 19.000 0.028 0.000 1.035 301 A HN 1.860 nan 8.150 nan 0.000 0.491 302 T N -0.425 114.187 114.554 0.097 0.000 2.864 302 T HA 0.710 5.059 4.350 -0.001 0.000 0.299 302 T C 0.337 175.098 174.700 0.103 0.000 1.166 302 T CA -0.111 62.061 62.100 0.119 0.000 1.007 302 T CB 1.179 70.130 68.868 0.138 0.000 1.219 302 T HN 1.280 nan 8.240 nan 0.000 0.506 303 G N -0.303 108.566 108.800 0.115 0.000 2.611 303 G HA2 0.367 4.327 3.960 -0.001 0.000 0.273 303 G HA3 0.367 4.327 3.960 -0.001 0.000 0.273 303 G C -0.366 174.585 174.900 0.084 0.000 1.305 303 G CA -0.534 44.619 45.100 0.089 0.000 1.010 303 G HN 0.865 nan 8.290 nan 0.000 0.509 304 D N 0.240 120.662 120.400 0.036 0.000 2.489 304 D HA 0.021 4.661 4.640 -0.001 0.000 0.237 304 D C 1.767 178.088 176.300 0.036 0.000 1.212 304 D CA -0.456 53.559 54.000 0.024 0.000 1.058 304 D CB -0.239 40.550 40.800 -0.018 0.000 1.098 304 D HN 0.073 nan 8.370 nan 0.000 0.509 305 I N 2.260 122.918 120.570 0.147 0.000 2.361 305 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 305 I C 2.137 178.446 176.117 0.320 0.000 1.133 305 I CA 0.789 62.270 61.300 0.302 0.000 1.413 305 I CB -1.114 37.050 38.000 0.273 0.000 1.073 305 I HN 0.586 nan 8.210 nan 0.000 0.424 306 N N 1.432 120.249 118.700 0.196 0.000 2.192 306 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 306 N C 1.875 177.448 175.510 0.105 0.000 1.013 306 N CA 1.434 54.581 53.050 0.161 0.000 0.863 306 N CB 0.256 38.800 38.487 0.096 0.000 0.990 306 N HN 0.351 nan 8.380 nan 0.000 0.430 307 A N 0.277 123.110 122.820 0.020 0.000 1.940 307 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 307 A C 1.680 179.261 177.584 -0.004 0.000 1.176 307 A CA 1.186 53.183 52.037 -0.067 0.000 0.631 307 A CB -0.890 17.983 19.000 -0.212 0.000 0.814 307 A HN 0.455 nan 8.150 nan 0.000 0.446 308 Y N -0.236 120.180 120.300 0.193 0.000 2.220 308 Y HA -0.103 4.446 4.550 -0.001 0.000 0.291 308 Y C 2.351 178.373 175.900 0.204 0.000 1.129 308 Y CA 1.436 59.717 58.100 0.301 0.000 1.161 308 Y CB -0.371 38.361 38.460 0.453 0.000 0.997 308 Y HN 0.294 nan 8.280 nan 0.000 0.522 309 K N 0.739 121.264 120.400 0.209 0.000 2.057 309 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 309 K C 1.756 178.244 176.600 -0.187 0.000 1.049 309 K CA 1.831 57.956 56.287 -0.269 0.000 0.931 309 K CB -0.094 32.346 32.500 -0.099 0.000 0.714 309 K HN 0.409 nan 8.250 nan 0.000 0.440 310 E N 0.263 120.434 120.200 -0.049 0.000 2.058 310 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 310 E C 1.899 178.457 176.600 -0.071 0.000 0.997 310 E CA 1.326 57.695 56.400 -0.052 0.000 0.801 310 E CB -0.104 29.589 29.700 -0.012 0.000 0.746 310 E HN 0.332 nan 8.360 nan 0.000 0.450 311 N N 0.771 119.465 118.700 -0.010 0.000 2.069 311 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 311 N C 1.665 177.007 175.510 -0.281 0.000 1.031 311 N CA 0.909 53.959 53.050 -0.001 0.000 0.852 311 N CB -0.371 38.263 38.487 0.244 0.000 1.018 311 N HN 0.115 nan 8.380 nan 0.000 0.423 312 R N 0.872 121.015 120.500 -0.594 0.000 2.094 312 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 312 R C 0.943 176.950 176.300 -0.488 0.000 1.137 312 R CA 1.954 57.444 56.100 -1.015 0.000 0.943 312 R CB -0.168 29.581 30.300 -0.917 0.000 0.850 312 R HN 0.167 nan 8.270 nan 0.000 0.433 313 D N 0.509 120.712 120.400 -0.327 0.000 2.097 313 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 313 D C 1.841 178.077 176.300 -0.108 0.000 0.989 313 D CA 0.868 54.761 54.000 -0.178 0.000 0.827 313 D CB -0.317 40.395 40.800 -0.147 0.000 0.966 313 D HN 0.156 nan 8.370 nan 0.000 0.456 314 L N 0.216 121.367 121.223 -0.120 0.000 2.017 314 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 314 L C 2.090 178.890 176.870 -0.117 0.000 1.073 314 L CA 1.191 55.977 54.840 -0.089 0.000 0.745 314 L CB -0.517 41.508 42.059 -0.057 0.000 0.894 314 L HN 0.029 nan 8.230 nan 0.000 0.432 315 L N -1.885 119.244 121.223 -0.157 0.000 2.056 315 L HA -0.211 4.128 4.340 -0.001 0.000 0.207 315 L C 2.326 179.050 176.870 -0.243 0.000 1.078 315 L CA 1.728 56.438 54.840 -0.216 0.000 0.749 315 L CB -0.888 41.035 42.059 -0.227 0.000 0.901 315 L HN 0.408 nan 8.230 nan 0.000 0.433 316 Y N 0.860 120.979 120.300 -0.302 0.000 2.114 316 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 316 Y C 2.614 178.391 175.900 -0.206 0.000 1.143 316 Y CA 3.006 60.953 58.100 -0.256 0.000 1.135 316 Y CB -0.776 37.535 38.460 -0.248 0.000 0.980 316 Y HN 0.337 nan 8.280 nan 0.000 0.499 317 E N 0.022 120.157 120.200 -0.107 0.000 2.058 317 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 317 E C 2.348 178.819 176.600 -0.215 0.000 0.997 317 E CA 1.615 57.926 56.400 -0.148 0.000 0.801 317 E CB -1.860 27.809 29.700 -0.052 0.000 0.746 317 E HN 0.681 nan 8.360 nan 0.000 0.450 318 G N 0.441 109.120 108.800 -0.201 0.000 2.433 318 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 318 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 318 G C 1.886 176.638 174.900 -0.246 0.000 1.186 318 G CA 1.115 46.097 45.100 -0.196 0.000 0.779 318 G HN 0.446 nan 8.290 nan 0.000 0.543 319 L N 0.378 121.383 121.223 -0.362 0.000 2.093 319 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 319 L C 3.170 179.914 176.870 -0.210 0.000 1.085 319 L CA 1.456 56.079 54.840 -0.362 0.000 0.755 319 L CB -0.769 40.921 42.059 -0.615 0.000 0.904 319 L HN 0.183 nan 8.230 nan 0.000 0.435 320 T N -0.494 113.840 114.554 -0.367 0.000 2.777 320 T HA -0.186 4.164 4.350 -0.001 0.000 0.266 320 T C 2.444 176.993 174.700 -0.253 0.000 1.040 320 T CA 1.772 63.651 62.100 -0.369 0.000 1.141 320 T CB -0.342 68.154 68.868 -0.621 0.000 0.868 320 T HN 0.474 nan 8.240 nan 0.000 0.444 321 R N 1.055 121.420 120.500 -0.225 0.000 2.105 321 R HA 0.056 4.396 4.340 -0.001 0.000 0.239 321 R C 2.307 178.488 176.300 -0.198 0.000 1.135 321 R CA 1.733 57.729 56.100 -0.173 0.000 0.967 321 R CB -1.587 28.631 30.300 -0.137 0.000 0.861 321 R HN 0.600 nan 8.270 nan 0.000 0.442 322 I N -1.186 119.255 120.570 -0.215 0.000 2.315 322 I HA 0.040 4.209 4.170 -0.001 0.000 0.248 322 I C 2.003 177.685 176.117 -0.726 0.000 1.117 322 I CA 1.734 62.837 61.300 -0.329 0.000 1.404 322 I CB 0.177 38.099 38.000 -0.130 0.000 1.071 322 I HN 0.605 nan 8.210 nan 0.000 0.419 323 G N -1.330 107.144 108.800 -0.542 0.000 2.370 323 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.174 323 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.174 323 G C -0.040 174.712 174.900 -0.247 0.000 1.002 323 G CA -0.728 44.054 45.100 -0.530 0.000 0.730 323 G HN 0.154 nan 8.290 nan 0.000 0.497 324 Y N 0.705 120.891 120.300 -0.191 0.000 2.397 324 Y HA 0.494 5.044 4.550 -0.001 0.000 0.335 324 Y C 1.000 176.834 175.900 -0.111 0.000 1.213 324 Y CA 0.156 58.203 58.100 -0.089 0.000 1.391 324 Y CB 0.555 38.933 38.460 -0.136 0.000 1.293 324 Y HN 0.291 nan 8.280 nan 0.000 0.557 325 H N 2.303 121.377 119.070 0.007 0.000 2.761 325 H HA 0.384 4.939 4.556 -0.001 0.000 0.284 325 H C -1.247 174.110 175.328 0.048 0.000 1.105 325 H CA -0.790 55.252 56.048 -0.010 0.000 1.352 325 H CB -0.086 29.632 29.762 -0.073 0.000 1.423 325 H HN 0.670 nan 8.280 nan 0.000 0.464 326 C N 6.026 125.250 119.300 -0.125 0.000 2.355 326 C HA 0.208 4.667 4.460 -0.001 0.000 0.332 326 C C -0.207 174.954 174.990 0.286 0.000 1.255 326 C CA -0.963 58.119 59.018 0.106 0.000 1.792 326 C CB -0.681 27.056 27.740 -0.005 0.000 2.300 326 C HN 0.847 nan 8.230 nan 0.000 0.515 327 F N 3.817 123.980 119.950 0.356 0.000 2.438 327 F HA 0.293 4.820 4.527 -0.001 0.000 0.360 327 F C 0.655 176.572 175.800 0.195 0.000 1.118 327 F CA -0.451 57.745 58.000 0.326 0.000 1.164 327 F CB 0.228 39.428 39.000 0.334 0.000 1.131 327 F HN 0.576 nan 8.300 nan 0.000 0.527 328 K N 8.901 129.048 120.400 -0.422 0.000 2.382 328 K HA 0.188 4.507 4.320 -0.001 0.000 0.286 328 K C -2.401 173.695 176.600 -0.839 0.000 1.062 328 K CA -1.591 54.300 56.287 -0.660 0.000 1.000 328 K CB 0.223 32.207 32.500 -0.859 0.000 0.954 328 K HN 0.383 nan 8.250 nan 0.000 0.470 329 P HA 0.131 nan 4.420 nan 0.000 0.282 329 P C -0.719 176.507 177.300 -0.124 0.000 1.249 329 P CA -0.295 62.607 63.100 -0.330 0.000 0.806 329 P CB 1.123 32.815 31.700 -0.014 0.000 0.984 330 D N 0.550 120.916 120.400 -0.056 0.000 2.346 330 D HA 0.173 4.812 4.640 -0.001 0.000 0.206 330 D C 1.096 177.443 176.300 0.080 0.000 1.001 330 D CA 0.843 54.880 54.000 0.061 0.000 0.871 330 D CB 0.555 41.362 40.800 0.012 0.000 0.943 330 D HN 0.583 nan 8.370 nan 0.000 0.518 331 G N -0.940 107.861 108.800 0.002 0.000 2.687 331 G HA2 0.572 4.532 3.960 -0.001 0.000 0.291 331 G HA3 0.572 4.532 3.960 -0.001 0.000 0.291 331 G C -0.714 174.063 174.900 -0.205 0.000 1.420 331 G CA 0.095 45.070 45.100 -0.209 0.000 0.796 331 G HN 0.267 nan 8.290 nan 0.000 0.485 332 A N -1.392 121.183 122.820 -0.408 0.000 6.365 332 A HA 0.243 4.562 4.320 -0.001 0.000 0.240 332 A C 0.094 177.285 177.584 -0.655 0.000 2.238 332 A CA 1.431 53.002 52.037 -0.777 0.000 0.699 332 A CB -1.455 16.939 19.000 -1.010 0.000 0.959 332 A HN 2.364 nan 8.150 nan 0.000 0.362 333 F N -3.163 116.239 119.950 -0.913 0.000 2.749 333 F HA 0.746 5.273 4.527 -0.001 0.000 0.380 333 F C -0.420 174.418 175.800 -1.602 0.000 1.365 333 F CA -0.918 56.252 58.000 -1.385 0.000 1.186 333 F CB -0.652 37.558 39.000 -1.315 0.000 1.080 333 F HN 0.559 nan 8.300 nan 0.000 0.513 337 V N 4.810 124.857 119.914 0.221 0.000 2.735 337 V HA 0.476 4.595 4.120 -0.001 0.000 0.310 337 V C -0.251 175.730 176.094 -0.189 0.000 1.061 337 V CA -1.239 61.129 62.300 0.114 0.000 0.913 337 V CB 2.196 34.006 31.823 -0.023 0.000 1.005 337 V HN 0.615 nan 8.190 nan 0.000 0.428 338 K N 2.316 122.370 120.400 -0.577 0.000 2.298 338 K HA 0.638 4.958 4.320 -0.001 0.000 0.280 338 K C 0.210 176.384 176.600 -0.710 0.000 1.032 338 K CA -0.214 55.407 56.287 -1.109 0.000 0.958 338 K CB 1.113 32.839 32.500 -1.291 0.000 0.978 338 K HN 0.928 nan 8.250 nan 0.000 0.472 339 A N 4.163 126.517 122.820 -0.776 0.000 2.445 339 A HA 0.128 4.448 4.320 -0.001 0.000 0.242 339 A C 1.000 177.936 177.584 -1.080 0.000 1.075 339 A CA -0.210 51.168 52.037 -1.099 0.000 0.777 339 A CB 0.108 18.719 19.000 -0.650 0.000 1.013 339 A HN 0.923 nan 8.150 nan 0.000 0.493 340 L N 0.317 120.613 121.223 -1.545 0.000 2.551 340 L HA 0.020 4.359 4.340 -0.001 0.000 0.228 340 L C 0.937 177.272 176.870 -0.891 0.000 1.153 340 L CA 0.849 55.008 54.840 -1.135 0.000 0.851 340 L CB -0.774 40.507 42.059 -1.297 0.000 0.959 340 L HN 0.930 nan 8.230 nan 0.000 0.451 341 E N -2.501 117.310 120.200 -0.648 0.000 2.433 341 E HA 0.199 4.548 4.350 -0.001 0.000 0.273 341 E C -0.551 175.926 176.600 -0.205 0.000 0.950 341 E CA -0.832 55.411 56.400 -0.262 0.000 0.796 341 E CB 0.867 30.567 29.700 -0.001 0.000 1.330 341 E HN -0.205 nan 8.360 nan 0.000 0.455 342 D N 0.151 120.489 120.400 -0.105 0.000 2.178 342 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 342 D C -0.129 176.159 176.300 -0.021 0.000 0.974 342 D CA 1.239 55.197 54.000 -0.070 0.000 0.841 342 D CB -0.099 40.682 40.800 -0.032 0.000 0.953 342 D HN 0.391 nan 8.370 nan 0.000 0.478 343 D N 0.119 120.530 120.400 0.017 0.000 2.374 343 D HA 0.074 4.714 4.640 -0.001 0.000 0.240 343 D C 0.828 177.188 176.300 0.100 0.000 1.229 343 D CA -0.051 53.985 54.000 0.060 0.000 0.895 343 D CB 0.683 41.527 40.800 0.073 0.000 1.046 343 D HN -0.157 nan 8.370 nan 0.000 0.498 344 S N 3.483 119.241 115.700 0.097 0.000 2.383 344 S HA -0.145 4.325 4.470 -0.001 0.000 0.227 344 S C 1.649 176.366 174.600 0.195 0.000 1.026 344 S CA 0.347 58.642 58.200 0.159 0.000 0.981 344 S CB -0.064 63.213 63.200 0.128 0.000 0.818 344 S HN 0.498 nan 8.310 nan 0.000 0.472 345 N N 2.540 121.317 118.700 0.129 0.000 2.058 345 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 345 N C 2.008 177.573 175.510 0.092 0.000 1.037 345 N CA 1.549 54.655 53.050 0.094 0.000 0.848 345 N CB -0.779 37.745 38.487 0.062 0.000 1.021 345 N HN 0.502 nan 8.380 nan 0.000 0.422 346 A N 0.750 123.638 122.820 0.113 0.000 1.933 346 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 346 A C 2.097 179.791 177.584 0.183 0.000 1.175 346 A CA 1.010 53.121 52.037 0.122 0.000 0.628 346 A CB -0.892 18.185 19.000 0.130 0.000 0.814 346 A HN 0.319 nan 8.150 nan 0.000 0.444 347 F N 0.423 120.432 119.950 0.099 0.000 2.146 347 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 347 F C 2.366 178.235 175.800 0.116 0.000 1.096 347 F CA 1.502 59.577 58.000 0.124 0.000 1.275 347 F CB -0.746 38.254 39.000 -0.001 0.000 1.008 347 F HN 0.280 nan 8.300 nan 0.000 0.480 348 C N 0.904 120.153 119.300 -0.086 0.000 2.422 348 C HA -0.139 4.320 4.460 -0.001 0.000 0.279 348 C C 2.754 177.661 174.990 -0.138 0.000 1.305 348 C CA 0.998 59.925 59.018 -0.152 0.000 1.757 348 C CB -1.028 26.721 27.740 0.015 0.000 1.962 348 C HN 0.494 nan 8.230 nan 0.000 0.499 349 E N 1.026 121.183 120.200 -0.073 0.000 2.047 349 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 349 E C 2.253 178.811 176.600 -0.069 0.000 0.987 349 E CA 0.980 57.342 56.400 -0.063 0.000 0.799 349 E CB -0.329 29.355 29.700 -0.027 0.000 0.752 349 E HN 0.556 nan 8.360 nan 0.000 0.449 350 K N 0.573 120.937 120.400 -0.060 0.000 2.103 350 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 350 K C 2.051 178.596 176.600 -0.092 0.000 1.048 350 K CA 1.055 57.318 56.287 -0.040 0.000 0.930 350 K CB -0.382 32.162 32.500 0.072 0.000 0.716 350 K HN 0.072 nan 8.250 nan 0.000 0.444 351 A N 1.361 124.038 122.820 -0.238 0.000 1.930 351 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 351 A C 2.148 179.678 177.584 -0.091 0.000 1.175 351 A CA 1.658 53.563 52.037 -0.220 0.000 0.627 351 A CB -0.331 18.442 19.000 -0.378 0.000 0.815 351 A HN 0.272 nan 8.150 nan 0.000 0.443 352 K N -0.028 120.330 120.400 -0.070 0.000 2.280 352 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 352 K C 1.693 178.316 176.600 0.038 0.000 1.047 352 K CA 1.347 57.635 56.287 0.001 0.000 0.942 352 K CB -0.120 32.347 32.500 -0.054 0.000 0.739 352 K HN 0.657 nan 8.250 nan 0.000 0.457 353 E N 0.216 120.420 120.200 0.007 0.000 2.153 353 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 353 E C 0.643 177.261 176.600 0.030 0.000 0.988 353 E CA 0.781 57.193 56.400 0.019 0.000 0.811 353 E CB 0.170 29.871 29.700 0.002 0.000 0.746 353 E HN 0.263 nan 8.360 nan 0.000 0.466 354 E N 0.710 120.927 120.200 0.028 0.000 2.437 354 E HA 0.021 4.370 4.350 -0.001 0.000 0.195 354 E C -0.589 176.061 176.600 0.082 0.000 1.029 354 E CA -0.020 56.411 56.400 0.052 0.000 0.948 354 E CB 0.145 29.872 29.700 0.046 0.000 1.082 354 E HN 0.134 nan 8.360 nan 0.000 0.456 355 D N 0.167 120.602 120.400 0.059 0.000 2.837 355 D HA -0.147 4.492 4.640 -0.001 0.000 0.230 355 D C -0.409 175.944 176.300 0.088 0.000 1.152 355 D CA 0.494 54.516 54.000 0.036 0.000 0.736 355 D CB -1.368 39.379 40.800 -0.088 0.000 1.084 355 D HN 0.054 nan 8.370 nan 0.000 0.429 356 V N 1.574 121.550 119.914 0.105 0.000 2.333 356 V HA 0.241 4.361 4.120 -0.001 0.000 0.274 356 V C 0.814 176.994 176.094 0.145 0.000 1.028 356 V CA -0.500 61.872 62.300 0.119 0.000 0.851 356 V CB 1.416 33.115 31.823 -0.206 0.000 1.000 356 V HN 0.068 nan 8.190 nan 0.000 0.456 357 L N 7.644 129.015 121.223 0.246 0.000 2.270 357 L HA 0.616 4.956 4.340 -0.001 0.000 0.286 357 L C -0.104 176.974 176.870 0.346 0.000 1.059 357 L CA -0.102 54.880 54.840 0.237 0.000 0.839 357 L CB 0.258 42.440 42.059 0.205 0.000 1.221 357 L HN 0.610 nan 8.230 nan 0.000 0.431 358 I N 0.241 120.963 120.570 0.254 0.000 2.957 358 I HA 0.740 4.910 4.170 -0.001 0.000 0.310 358 I C -0.627 175.610 176.117 0.200 0.000 1.063 358 I CA -1.123 60.334 61.300 0.261 0.000 1.033 358 I CB 2.399 40.530 38.000 0.218 0.000 1.230 358 I HN 0.036 nan 8.210 nan 0.000 0.447 359 V N 3.078 123.119 119.914 0.212 0.000 2.417 359 V HA 0.601 4.721 4.120 -0.001 0.000 0.291 359 V C 0.693 176.909 176.094 0.203 0.000 1.024 359 V CA -0.605 61.824 62.300 0.215 0.000 0.861 359 V CB 1.302 33.298 31.823 0.287 0.000 0.985 359 V HN 0.935 nan 8.190 nan 0.000 0.436 360 A N 3.677 126.611 122.820 0.190 0.000 2.477 360 A HA 0.564 4.883 4.320 -0.001 0.000 0.246 360 A C 1.284 179.020 177.584 0.253 0.000 1.078 360 A CA 0.393 52.539 52.037 0.183 0.000 0.770 360 A CB 0.512 19.599 19.000 0.145 0.000 1.011 360 A HN 1.401 nan 8.150 nan 0.000 0.494 361 A N 2.031 124.982 122.820 0.219 0.000 2.259 361 A HA 0.125 4.445 4.320 -0.001 0.000 0.208 361 A C 1.112 178.895 177.584 0.331 0.000 1.201 361 A CA 1.090 53.332 52.037 0.341 0.000 0.824 361 A CB -0.536 18.574 19.000 0.183 0.000 0.838 361 A HN 0.840 nan 8.150 nan 0.000 0.485 362 D N 0.401 120.927 120.400 0.210 0.000 2.123 362 D HA -0.094 4.546 4.640 -0.001 0.000 0.196 362 D C 2.038 178.370 176.300 0.053 0.000 0.992 362 D CA 1.679 55.755 54.000 0.126 0.000 0.833 362 D CB -0.288 40.564 40.800 0.087 0.000 0.954 362 D HN 0.415 nan 8.370 nan 0.000 0.455 363 G N -0.471 108.320 108.800 -0.015 0.000 2.448 363 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 363 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 363 G C 0.894 175.512 174.900 -0.470 0.000 1.127 363 G CA 0.149 45.101 45.100 -0.247 0.000 0.766 363 G HN 0.230 nan 8.290 nan 0.000 0.552 364 F N 0.522 120.330 119.950 -0.238 0.000 2.797 364 F HA 0.338 4.865 4.527 -0.001 0.000 0.302 364 F C 1.916 177.458 175.800 -0.429 0.000 1.130 364 F CA 0.322 58.058 58.000 -0.440 0.000 1.387 364 F CB 0.334 39.223 39.000 -0.185 0.000 1.107 364 F HN 0.214 nan 8.300 nan 0.000 0.577 365 G N -0.005 108.772 108.800 -0.039 0.000 2.142 365 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.225 365 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.225 365 G C -0.185 174.820 174.900 0.176 0.000 1.015 365 G CA -0.113 45.059 45.100 0.119 0.000 0.716 365 G HN 0.421 nan 8.290 nan 0.000 0.508 366 C N 1.201 120.630 119.300 0.215 0.000 3.418 366 C HA 0.578 5.037 4.460 -0.001 0.000 0.238 366 C C -2.020 173.141 174.990 0.286 0.000 1.205 366 C CA -1.826 57.346 59.018 0.256 0.000 1.376 366 C CB 0.036 27.979 27.740 0.338 0.000 1.826 366 C HN 0.308 nan 8.230 nan 0.000 0.513 367 P HA 0.258 nan 4.420 nan 0.000 0.267 367 P C 0.974 178.425 177.300 0.251 0.000 1.201 367 P CA 2.234 65.450 63.100 0.193 0.000 0.775 367 P CB 0.461 32.240 31.700 0.131 0.000 0.854 368 G N -1.156 107.728 108.800 0.139 0.000 2.184 368 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 368 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 368 G C -0.525 174.273 174.900 -0.170 0.000 0.975 368 G CA -0.320 44.780 45.100 -0.001 0.000 0.642 368 G HN 0.392 nan 8.290 nan 0.000 0.536 369 W N -0.772 120.451 121.300 -0.128 0.000 2.820 369 W HA 0.711 5.371 4.660 -0.001 0.000 0.350 369 W C 0.203 176.513 176.519 -0.348 0.000 1.116 369 W CA -0.437 56.715 57.345 -0.321 0.000 1.146 369 W CB 1.828 30.984 29.460 -0.508 0.000 1.433 369 W HN 0.613 nan 8.180 nan 0.000 0.561 370 V N -0.362 119.423 119.914 -0.214 0.000 3.040 370 V HA 0.687 4.807 4.120 -0.001 0.000 0.312 370 V C -0.908 175.045 176.094 -0.234 0.000 1.115 370 V CA -1.639 60.596 62.300 -0.108 0.000 0.998 370 V CB 1.901 33.804 31.823 0.133 0.000 1.042 370 V HN 0.629 nan 8.190 nan 0.000 0.433 371 R N 2.371 122.839 120.500 -0.055 0.000 2.338 371 R HA 0.729 5.068 4.340 -0.001 0.000 0.317 371 R C -1.333 175.061 176.300 0.157 0.000 0.968 371 R CA -0.735 55.391 56.100 0.043 0.000 0.849 371 R CB 1.403 31.648 30.300 -0.092 0.000 1.128 371 R HN 0.895 nan 8.270 nan 0.000 0.448 372 I N 3.356 124.047 120.570 0.202 0.000 2.437 372 I HA 0.170 4.340 4.170 -0.001 0.000 0.279 372 I C -0.284 176.055 176.117 0.370 0.000 1.028 372 I CA -0.547 60.889 61.300 0.227 0.000 1.142 372 I CB 1.955 39.942 38.000 -0.021 0.000 1.266 372 I HN 0.514 nan 8.210 nan 0.000 0.461 373 S N 5.033 121.004 115.700 0.452 0.000 2.510 373 S HA 0.108 4.577 4.470 -0.001 0.000 0.279 373 S C 0.199 175.027 174.600 0.379 0.000 1.284 373 S CA -0.285 58.134 58.200 0.366 0.000 1.059 373 S CB 0.134 63.556 63.200 0.370 0.000 0.901 373 S HN 0.597 nan 8.310 nan 0.000 0.491 374 Y N -0.805 119.631 120.300 0.227 0.000 2.720 374 Y HA 0.392 4.941 4.550 -0.001 0.000 0.277 374 Y C 0.577 176.575 175.900 0.164 0.000 1.144 374 Y CA -1.422 56.817 58.100 0.232 0.000 1.221 374 Y CB -1.167 37.404 38.460 0.185 0.000 1.163 374 Y HN 0.632 nan 8.280 nan 0.000 0.537 375 C N 1.160 120.415 119.300 -0.075 0.000 2.700 375 C HA 0.773 5.233 4.460 -0.001 0.000 0.529 375 C C 0.536 175.510 174.990 -0.027 0.000 1.093 375 C CA -0.932 57.998 59.018 -0.148 0.000 1.320 375 C CB -2.156 25.051 27.740 -0.889 0.000 1.478 375 C HN 0.447 nan 8.230 nan 0.000 0.598 376 V N -2.227 117.738 119.914 0.085 0.000 3.165 376 V HA 0.660 4.780 4.120 -0.001 0.000 0.309 376 V C -0.813 175.325 176.094 0.074 0.000 1.267 376 V CA -0.538 61.806 62.300 0.073 0.000 1.067 376 V CB 1.328 33.211 31.823 0.100 0.000 1.082 376 V HN 0.320 nan 8.190 nan 0.000 0.451 377 D N 0.118 120.552 120.400 0.057 0.000 2.390 377 D HA 0.230 4.869 4.640 -0.001 0.000 0.249 377 D C 1.132 177.491 176.300 0.099 0.000 1.144 377 D CA 0.306 54.341 54.000 0.059 0.000 0.880 377 D CB 1.386 42.215 40.800 0.049 0.000 1.182 377 D HN 0.699 nan 8.370 nan 0.000 0.451 378 R N 2.473 123.023 120.500 0.084 0.000 2.096 378 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 378 R C 0.365 176.729 176.300 0.105 0.000 1.127 378 R CA 0.859 57.014 56.100 0.091 0.000 0.968 378 R CB 0.110 30.441 30.300 0.053 0.000 0.861 378 R HN 0.549 nan 8.270 nan 0.000 0.440 382 K N 0.861 121.308 120.400 0.078 0.000 2.025 382 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 382 K C 1.585 178.127 176.600 -0.097 0.000 1.049 382 K CA 2.345 58.603 56.287 -0.049 0.000 0.933 382 K CB -1.368 31.047 32.500 -0.142 0.000 0.714 382 K HN 0.561 nan 8.250 nan 0.000 0.438 383 H N 0.954 120.058 119.070 0.057 0.000 2.491 383 H HA 0.036 4.591 4.556 -0.001 0.000 0.290 383 H C 1.744 176.904 175.328 -0.281 0.000 1.050 383 H CA 0.896 56.969 56.048 0.041 0.000 1.309 383 H CB 0.065 29.962 29.762 0.224 0.000 1.392 383 H HN 0.612 nan 8.280 nan 0.000 0.554 387 A N -0.245 122.555 122.820 -0.034 0.000 1.877 387 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 387 A C 1.915 179.493 177.584 -0.010 0.000 1.186 387 A CA 1.698 53.708 52.037 -0.044 0.000 0.620 387 A CB -1.177 17.737 19.000 -0.143 0.000 0.822 387 A HN 0.137 nan 8.150 nan 0.000 0.443 388 F N -0.062 119.918 119.950 0.051 0.000 2.216 388 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 388 F C 2.368 178.347 175.800 0.299 0.000 1.085 388 F CA 1.728 59.816 58.000 0.147 0.000 1.326 388 F CB -0.259 38.743 39.000 0.005 0.000 1.027 388 F HN 0.385 nan 8.300 nan 0.000 0.497 389 E N 0.324 120.739 120.200 0.357 0.000 2.072 389 E HA -0.214 4.136 4.350 -0.001 0.000 0.190 389 E C 2.269 179.029 176.600 0.266 0.000 0.982 389 E CA 0.869 57.435 56.400 0.277 0.000 0.803 389 E CB -0.036 29.753 29.700 0.148 0.000 0.755 389 E HN 0.291 nan 8.360 nan 0.000 0.453 390 K N 0.517 121.036 120.400 0.197 0.000 2.097 390 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 390 K C 2.046 178.756 176.600 0.184 0.000 1.049 390 K CA 1.257 57.636 56.287 0.153 0.000 0.933 390 K CB -0.077 32.484 32.500 0.102 0.000 0.717 390 K HN 0.140 nan 8.250 nan 0.000 0.442 391 I N 0.110 120.826 120.570 0.243 0.000 2.179 391 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 391 I C 2.220 178.594 176.117 0.428 0.000 1.088 391 I CA 1.334 62.822 61.300 0.313 0.000 1.357 391 I CB -0.338 37.881 38.000 0.365 0.000 1.051 391 I HN 0.241 nan 8.210 nan 0.000 0.409 392 Y N 1.859 122.342 120.300 0.305 0.000 2.181 392 Y HA -0.295 4.254 4.550 -0.001 0.000 0.288 392 Y C 2.402 178.373 175.900 0.118 0.000 1.146 392 Y CA 1.696 59.873 58.100 0.128 0.000 1.164 392 Y CB -0.058 38.373 38.460 -0.049 0.000 0.982 392 Y HN -0.072 nan 8.280 nan 0.000 0.515 393 K N 0.622 121.164 120.400 0.236 0.000 2.211 393 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 393 K C 1.829 178.433 176.600 0.007 0.000 1.047 393 K CA 1.470 57.822 56.287 0.109 0.000 0.935 393 K CB -0.122 32.446 32.500 0.113 0.000 0.728 393 K HN 0.316 nan 8.250 nan 0.000 0.452 394 K N -1.205 119.197 120.400 0.003 0.000 2.148 394 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 394 K C 1.432 177.848 176.600 -0.307 0.000 1.050 394 K CA 1.383 57.577 56.287 -0.155 0.000 0.942 394 K CB -0.053 32.316 32.500 -0.219 0.000 0.724 394 K HN 0.214 nan 8.250 nan 0.000 0.446 395 Y N -0.132 120.089 120.300 -0.132 0.000 2.524 395 Y HA 0.145 4.695 4.550 -0.001 0.000 0.270 395 Y C 0.286 176.025 175.900 -0.269 0.000 1.094 395 Y CA -0.032 57.953 58.100 -0.192 0.000 1.276 395 Y CB 0.610 38.933 38.460 -0.230 0.000 1.130 395 Y HN -0.080 nan 8.280 nan 0.000 0.536 396 N N 1.040 119.606 118.700 -0.224 0.000 2.762 396 N HA 0.185 4.924 4.740 -0.001 0.000 0.252 396 N C -0.863 174.587 175.510 -0.099 0.000 1.269 396 N CA -0.255 52.655 53.050 -0.233 0.000 0.799 396 N CB 0.921 39.117 38.487 -0.485 0.000 1.173 396 N HN 0.173 nan 8.380 nan 0.000 0.516 397 K N 0.000 120.367 120.400 -0.056 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 397 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 397 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543