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 3d2j_1_A DATA FIRST_RESID 23 DATA SEQUENCE AGNDLLScLT FNGVRNHTVF SADSDSDFNR FLHLSIQNPL FQNSLISKPS DATA SEQUENCE AIILPGSKEE LSNTIRcIRK GSWTIRLRSG GHSYEGLSYT SDTPFILIDL DATA SEQUENCE MNLNRVSIDL ESETAWVESG STLGELYYAI TESSSKLGFT AGWCPTVGTG DATA SEQUENCE GHISGGGFGM MSRKYGLAAD NVVDAILIDA NGAILDRQAM GEDVFWAIRG DATA SEQUENCE GGGGVWGAIY AWKIKLLPVP EKVTVFRVTK NVAIDEATSL LHKWQFVAEE DATA SEQUENCE LEEDFTLSVL GGADEKQVWL TMLGFHFGLK TVAKSTFDLL FPELGLVEED DATA SEQUENCE YLEMSWGESF AYLAGLETVS QLNNRFLKFD ERAFKTKVDL TKEPLPSKAF DATA SEQUENCE YGLLERLSKE PNGFIALNGF GGQMSKISSD FTPFPHRSGT RLMVEYIVAW DATA SEQUENCE NQSEQKKKTE FLDWLEKVYE FMKPFVSKNP RLGYVNHIDL DLGGIDWGNK DATA SEQUENCE TVVNNAIEIS RSWGESYFLS NYERLIRAKT LIDPNNVFNH PQSIPPMANF DATA SEQUENCE DY 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.749 177.584 0.275 0.000 1.274 23 A CA 0.000 52.114 52.037 0.128 0.000 0.836 23 A CB 0.000 19.030 19.000 0.050 0.000 0.831 24 G N 0.583 109.545 108.800 0.271 0.000 2.422 24 G HA2 -0.080 3.875 3.960 -0.009 0.000 0.218 24 G HA3 -0.080 3.875 3.960 -0.009 0.000 0.218 24 G C 0.997 175.944 174.900 0.078 0.000 1.140 24 G CA 1.632 46.867 45.100 0.226 0.000 0.775 24 G HN 0.502 nan 8.290 nan 0.000 0.545 25 N N 0.494 119.235 118.700 0.068 0.000 2.415 25 N HA 0.062 4.797 4.740 -0.009 0.000 0.176 25 N C 1.378 176.902 175.510 0.024 0.000 1.042 25 N CA 0.527 53.595 53.050 0.031 0.000 0.902 25 N CB 0.091 38.596 38.487 0.031 0.000 0.986 25 N HN 0.081 nan 8.380 nan 0.000 0.447 26 D N 0.170 120.599 120.400 0.048 0.000 2.144 26 D HA -0.075 4.559 4.640 -0.009 0.000 0.200 26 D C 1.838 178.157 176.300 0.032 0.000 0.978 26 D CA 0.376 54.398 54.000 0.037 0.000 0.833 26 D CB -0.186 40.644 40.800 0.049 0.000 0.961 26 D HN 0.103 nan 8.370 nan 0.000 0.470 27 L N 0.626 121.882 121.223 0.055 0.000 1.994 27 L HA -0.116 4.219 4.340 -0.009 0.000 0.208 27 L C 2.099 178.909 176.870 -0.100 0.000 1.071 27 L CA 1.548 56.384 54.840 -0.007 0.000 0.745 27 L CB -0.695 41.324 42.059 -0.068 0.000 0.892 27 L HN 0.026 nan 8.230 nan 0.000 0.431 28 L N -1.080 120.057 121.223 -0.143 0.000 2.042 28 L HA -0.218 4.117 4.340 -0.009 0.000 0.210 28 L C 2.729 179.539 176.870 -0.101 0.000 1.076 28 L CA 1.561 56.258 54.840 -0.238 0.000 0.749 28 L CB -0.958 40.990 42.059 -0.186 0.000 0.893 28 L HN 0.427 nan 8.230 nan 0.000 0.432 29 S N -0.843 114.841 115.700 -0.028 0.000 2.368 29 S HA -0.259 4.206 4.470 -0.009 0.000 0.225 29 S C 2.243 176.874 174.600 0.051 0.000 1.030 29 S CA 1.598 59.810 58.200 0.020 0.000 0.999 29 S CB -0.438 62.769 63.200 0.012 0.000 0.844 29 S HN 0.582 nan 8.310 nan 0.000 0.459 30 c N 1.101 119.714 118.600 0.022 0.000 2.446 30 c HA 0.097 4.662 4.570 -0.009 0.000 0.277 30 c C 2.505 176.658 174.090 0.104 0.000 1.275 30 c CA 0.826 57.190 56.329 0.057 0.000 1.727 30 c CB -1.704 40.820 42.510 0.023 0.000 2.010 30 c HN 0.688 nan 8.230 nan 0.000 0.486 31 L N 0.418 121.652 121.223 0.019 0.000 2.017 31 L HA -0.129 4.206 4.340 -0.009 0.000 0.208 31 L C 2.795 179.711 176.870 0.076 0.000 1.073 31 L CA 2.165 57.014 54.840 0.015 0.000 0.745 31 L CB -1.240 40.754 42.059 -0.108 0.000 0.894 31 L HN 0.334 nan 8.230 nan 0.000 0.432 32 T N -0.138 114.470 114.554 0.090 0.000 2.720 32 T HA -0.243 4.101 4.350 -0.009 0.000 0.268 32 T C 1.625 176.394 174.700 0.116 0.000 1.037 32 T CA 1.545 63.715 62.100 0.117 0.000 1.144 32 T CB -0.438 68.502 68.868 0.119 0.000 0.864 32 T HN 0.245 nan 8.240 nan 0.000 0.444 33 F N 2.397 122.352 119.950 0.010 0.000 2.250 33 F HA -0.061 4.461 4.527 -0.008 0.000 0.301 33 F C 1.783 177.585 175.800 0.004 0.000 1.077 33 F CA 0.988 58.992 58.000 0.006 0.000 1.348 33 F CB -0.210 38.791 39.000 0.002 0.000 1.040 33 F HN 0.098 nan 8.300 nan 0.000 0.509 34 N N -0.222 118.508 118.700 0.050 0.000 2.236 34 N HA 0.139 4.874 4.740 -0.009 0.000 0.196 34 N C 1.294 176.774 175.510 -0.051 0.000 1.114 34 N CA 0.893 53.925 53.050 -0.030 0.000 0.859 34 N CB 0.562 39.094 38.487 0.076 0.000 0.982 34 N HN 0.404 nan 8.380 nan 0.000 0.493 35 G N 0.607 109.386 108.800 -0.035 0.000 2.141 35 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.242 35 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.242 35 G C -0.095 174.811 174.900 0.010 0.000 0.982 35 G CA -0.080 45.004 45.100 -0.026 0.000 0.662 35 G HN 0.148 nan 8.290 nan 0.000 0.527 36 V N 0.382 120.323 119.914 0.045 0.000 2.368 36 V HA 0.507 4.622 4.120 -0.009 0.000 0.266 36 V C 1.265 177.457 176.094 0.164 0.000 1.045 36 V CA 0.057 62.404 62.300 0.078 0.000 0.899 36 V CB 1.168 33.037 31.823 0.076 0.000 1.006 36 V HN 0.400 nan 8.190 nan 0.000 0.470 37 R N 2.254 122.807 120.500 0.089 0.000 2.369 37 R HA 0.188 4.522 4.340 -0.009 0.000 0.210 37 R C 0.803 176.950 176.300 -0.254 0.000 0.881 37 R CA -0.216 55.878 56.100 -0.009 0.000 1.031 37 R CB 0.307 30.586 30.300 -0.034 0.000 1.184 37 R HN 0.545 nan 8.270 nan 0.000 0.581 38 N N 2.096 120.727 118.700 -0.114 0.000 2.663 38 N HA -0.001 4.734 4.740 -0.009 0.000 0.250 38 N C -1.535 173.914 175.510 -0.101 0.000 1.129 38 N CA 0.079 53.033 53.050 -0.161 0.000 0.995 38 N CB -0.008 38.413 38.487 -0.109 0.000 1.324 38 N HN 0.274 nan 8.380 nan 0.000 0.512 39 H N -1.564 117.493 119.070 -0.023 0.000 2.974 39 H HA 0.541 5.092 4.556 -0.009 0.000 0.366 39 H C -0.921 174.432 175.328 0.041 0.000 1.155 39 H CA -1.059 54.981 56.048 -0.013 0.000 1.186 39 H CB 0.787 30.535 29.762 -0.022 0.000 1.799 39 H HN 0.104 nan 8.280 nan 0.000 0.541 40 T N 0.594 115.280 114.554 0.220 0.000 2.879 40 T HA 0.545 4.889 4.350 -0.009 0.000 0.290 40 T C 0.021 174.879 174.700 0.263 0.000 0.993 40 T CA -0.543 61.706 62.100 0.249 0.000 0.975 40 T CB 0.810 69.880 68.868 0.337 0.000 0.981 40 T HN 0.937 nan 8.240 nan 0.000 0.439 41 V N 2.195 122.193 119.914 0.141 0.000 3.133 41 V HA 0.633 4.748 4.120 -0.009 0.000 0.305 41 V C 0.524 176.476 176.094 -0.237 0.000 1.084 41 V CA -1.240 61.069 62.300 0.015 0.000 1.089 41 V CB 0.068 31.886 31.823 -0.008 0.000 1.073 41 V HN 0.877 nan 8.190 nan 0.000 0.477 42 F N 2.608 122.158 119.950 -0.667 0.000 2.629 42 F HA 0.405 4.926 4.527 -0.009 0.000 0.377 42 F C 0.642 175.937 175.800 -0.840 0.000 1.101 42 F CA 1.320 58.449 58.000 -1.452 0.000 1.301 42 F CB 0.454 38.973 39.000 -0.801 0.000 1.062 42 F HN 0.892 nan 8.300 nan 0.000 0.583 43 S N 4.124 118.751 115.700 -1.789 0.000 2.541 43 S HA 0.675 5.140 4.470 -0.009 0.000 0.280 43 S C 0.276 174.231 174.600 -1.075 0.000 1.112 43 S CA -0.283 57.333 58.200 -0.974 0.000 0.925 43 S CB 1.516 64.474 63.200 -0.404 0.000 1.067 43 S HN 1.031 nan 8.310 nan 0.000 0.479 44 A N 2.544 125.017 122.820 -0.578 0.000 2.167 44 A HA 0.170 4.485 4.320 -0.009 0.000 0.214 44 A C 0.706 178.206 177.584 -0.140 0.000 1.151 44 A CA 0.449 52.328 52.037 -0.263 0.000 0.735 44 A CB -0.494 18.492 19.000 -0.024 0.000 0.802 44 A HN 0.803 nan 8.150 nan 0.000 0.467 45 D N 0.140 120.452 120.400 -0.148 0.000 2.389 45 D HA 0.071 4.705 4.640 -0.009 0.000 0.263 45 D C 1.348 177.614 176.300 -0.058 0.000 1.255 45 D CA 0.804 54.755 54.000 -0.081 0.000 0.914 45 D CB 0.759 41.512 40.800 -0.077 0.000 1.116 45 D HN 0.172 nan 8.370 nan 0.000 0.502 46 S N 3.251 118.928 115.700 -0.039 0.000 2.407 46 S HA -0.205 4.260 4.470 -0.009 0.000 0.235 46 S C 0.884 175.451 174.600 -0.056 0.000 1.036 46 S CA 1.425 59.604 58.200 -0.036 0.000 1.013 46 S CB 0.019 63.197 63.200 -0.036 0.000 0.820 46 S HN 0.587 nan 8.310 nan 0.000 0.476 47 D N 1.140 121.503 120.400 -0.061 0.000 2.402 47 D HA 0.163 4.798 4.640 -0.009 0.000 0.216 47 D C 0.457 176.705 176.300 -0.086 0.000 1.128 47 D CA 0.205 54.158 54.000 -0.079 0.000 0.833 47 D CB 0.546 41.303 40.800 -0.073 0.000 0.971 47 D HN 0.553 nan 8.370 nan 0.000 0.503 48 S N 0.414 116.075 115.700 -0.065 0.000 2.576 48 S HA 0.004 4.469 4.470 -0.009 0.000 0.272 48 S C 1.077 175.620 174.600 -0.095 0.000 1.352 48 S CA -0.273 57.893 58.200 -0.058 0.000 1.021 48 S CB 1.788 64.972 63.200 -0.027 0.000 0.887 48 S HN -0.054 nan 8.310 nan 0.000 0.542 49 D N 0.497 120.824 120.400 -0.122 0.000 2.178 49 D HA -0.109 4.526 4.640 -0.009 0.000 0.201 49 D C 1.412 177.571 176.300 -0.234 0.000 0.980 49 D CA 1.202 55.015 54.000 -0.312 0.000 0.842 49 D CB -0.257 40.411 40.800 -0.220 0.000 0.948 49 D HN 0.677 nan 8.370 nan 0.000 0.472 50 F N 2.505 122.401 119.950 -0.090 0.000 2.069 50 F HA -0.220 4.303 4.527 -0.008 0.000 0.298 50 F C 1.977 177.783 175.800 0.010 0.000 1.113 50 F CA 1.418 59.432 58.000 0.024 0.000 1.214 50 F CB -0.280 38.691 39.000 -0.047 0.000 0.978 50 F HN -0.172 nan 8.300 nan 0.000 0.474 51 N N 0.474 119.187 118.700 0.022 0.000 2.244 51 N HA -0.174 4.560 4.740 -0.009 0.000 0.183 51 N C 2.056 177.551 175.510 -0.025 0.000 1.016 51 N CA 1.113 54.161 53.050 -0.003 0.000 0.866 51 N CB -0.489 38.075 38.487 0.129 0.000 0.980 51 N HN 0.408 nan 8.380 nan 0.000 0.430 52 R N -0.132 120.269 120.500 -0.164 0.000 2.066 52 R HA -0.058 4.277 4.340 -0.009 0.000 0.232 52 R C 1.659 177.830 176.300 -0.215 0.000 1.131 52 R CA 1.175 57.127 56.100 -0.247 0.000 0.955 52 R CB -0.193 29.854 30.300 -0.422 0.000 0.851 52 R HN 0.025 nan 8.270 nan 0.000 0.432 53 F N 0.605 120.468 119.950 -0.145 0.000 2.186 53 F HA -0.113 4.409 4.527 -0.009 0.000 0.299 53 F C 2.021 177.695 175.800 -0.210 0.000 1.090 53 F CA 0.557 58.461 58.000 -0.160 0.000 1.307 53 F CB -0.762 38.154 39.000 -0.140 0.000 1.019 53 F HN 0.100 nan 8.300 nan 0.000 0.489 54 L N -0.260 120.869 121.223 -0.156 0.000 1.994 54 L HA -0.202 4.133 4.340 -0.009 0.000 0.208 54 L C 2.398 179.084 176.870 -0.307 0.000 1.071 54 L CA 2.123 56.777 54.840 -0.311 0.000 0.745 54 L CB -1.039 40.703 42.059 -0.528 0.000 0.892 54 L HN 0.196 nan 8.230 nan 0.000 0.431 55 H N -1.339 117.633 119.070 -0.162 0.000 2.551 55 H HA 0.018 4.569 4.556 -0.009 0.000 0.266 55 H C 2.032 177.283 175.328 -0.128 0.000 0.977 55 H CA 0.673 56.633 56.048 -0.148 0.000 1.163 55 H CB 0.387 30.083 29.762 -0.110 0.000 1.381 55 H HN 0.257 nan 8.280 nan 0.000 0.581 56 L N 0.677 121.892 121.223 -0.015 0.000 2.042 56 L HA -0.113 4.222 4.340 -0.009 0.000 0.210 56 L C 1.367 178.275 176.870 0.064 0.000 1.076 56 L CA 1.678 56.499 54.840 -0.031 0.000 0.749 56 L CB -0.117 41.911 42.059 -0.052 0.000 0.893 56 L HN -0.062 nan 8.230 nan 0.000 0.432 57 S N -0.971 114.741 115.700 0.020 0.000 2.651 57 S HA 0.376 4.841 4.470 -0.009 0.000 0.246 57 S C 0.427 174.932 174.600 -0.158 0.000 1.039 57 S CA -0.442 57.773 58.200 0.025 0.000 1.013 57 S CB -0.011 63.239 63.200 0.083 0.000 0.861 57 S HN 0.144 nan 8.310 nan 0.000 0.485 58 I N 2.820 123.235 120.570 -0.258 0.000 2.294 58 I HA 0.147 4.312 4.170 -0.009 0.000 0.295 58 I C 0.930 176.967 176.117 -0.133 0.000 1.098 58 I CA -0.175 60.881 61.300 -0.406 0.000 1.277 58 I CB 0.851 38.582 38.000 -0.449 0.000 1.434 58 I HN 0.118 nan 8.210 nan 0.000 0.498 59 Q N 3.220 122.964 119.800 -0.095 0.000 2.392 59 Q HA 0.103 4.438 4.340 -0.009 0.000 0.203 59 Q C 0.127 176.171 176.000 0.074 0.000 0.917 59 Q CA 0.342 56.072 55.803 -0.121 0.000 0.939 59 Q CB 0.056 28.440 28.738 -0.590 0.000 1.063 59 Q HN 0.495 nan 8.270 nan 0.000 0.516 60 N N 0.942 119.722 118.700 0.132 0.000 2.569 60 N HA 0.205 4.939 4.740 -0.009 0.000 0.254 60 N C -2.297 173.236 175.510 0.038 0.000 1.004 60 N CA -2.074 51.008 53.050 0.052 0.000 0.904 60 N CB 1.687 40.109 38.487 -0.108 0.000 1.165 60 N HN -0.248 nan 8.380 nan 0.000 0.513 61 P HA -0.121 nan 4.420 nan 0.000 0.224 61 P C 1.461 178.700 177.300 -0.102 0.000 1.142 61 P CA 0.367 63.445 63.100 -0.035 0.000 0.778 61 P CB 0.368 32.026 31.700 -0.069 0.000 0.764 62 L N -1.575 119.474 121.223 -0.291 0.000 2.187 62 L HA -0.062 4.273 4.340 -0.009 0.000 0.213 62 L C 0.987 177.545 176.870 -0.521 0.000 1.100 62 L CA 1.819 56.370 54.840 -0.483 0.000 0.765 62 L CB -1.064 40.494 42.059 -0.836 0.000 0.904 62 L HN -0.117 nan 8.230 nan 0.000 0.437 63 F N -1.362 118.620 119.950 0.053 0.000 2.850 63 F HA 0.334 4.856 4.527 -0.009 0.000 0.306 63 F C 1.767 177.672 175.800 0.176 0.000 1.162 63 F CA -0.101 57.974 58.000 0.125 0.000 1.327 63 F CB -0.180 38.914 39.000 0.157 0.000 0.953 63 F HN 0.114 nan 8.300 nan 0.000 0.507 64 Q N 0.382 120.320 119.800 0.231 0.000 2.350 64 Q HA 0.087 4.422 4.340 -0.009 0.000 0.225 64 Q C 0.749 176.912 176.000 0.272 0.000 0.878 64 Q CA -0.062 55.889 55.803 0.247 0.000 0.935 64 Q CB 0.421 29.287 28.738 0.213 0.000 1.099 64 Q HN 0.606 nan 8.270 nan 0.000 0.527 65 N N -0.923 117.893 118.700 0.193 0.000 2.255 65 N HA -0.064 4.671 4.740 -0.009 0.000 0.253 65 N C 0.876 176.502 175.510 0.192 0.000 1.313 65 N CA 0.544 53.695 53.050 0.168 0.000 0.912 65 N CB 0.250 38.810 38.487 0.122 0.000 1.145 65 N HN -0.021 nan 8.380 nan 0.000 0.511 66 S N -0.922 114.872 115.700 0.157 0.000 2.436 66 S HA -0.047 4.418 4.470 -0.009 0.000 0.228 66 S C 1.565 176.262 174.600 0.162 0.000 1.014 66 S CA 0.428 58.728 58.200 0.165 0.000 0.950 66 S CB -0.672 62.606 63.200 0.130 0.000 0.784 66 S HN 0.497 nan 8.310 nan 0.000 0.504 67 L N 0.464 121.771 121.223 0.140 0.000 2.313 67 L HA 0.293 4.628 4.340 -0.009 0.000 0.214 67 L C 0.534 177.492 176.870 0.147 0.000 1.119 67 L CA 0.246 55.162 54.840 0.127 0.000 0.809 67 L CB -0.801 41.320 42.059 0.103 0.000 0.933 67 L HN 0.206 nan 8.230 nan 0.000 0.449 68 I N 0.253 120.931 120.570 0.179 0.000 2.813 68 I HA -0.062 4.103 4.170 -0.009 0.000 0.287 68 I C 1.122 177.371 176.117 0.219 0.000 1.196 68 I CA 0.160 61.583 61.300 0.205 0.000 1.421 68 I CB 0.504 38.657 38.000 0.256 0.000 1.365 68 I HN 0.150 nan 8.210 nan 0.000 0.591 69 S N 6.278 122.107 115.700 0.216 0.000 2.558 69 S HA 0.239 4.704 4.470 -0.009 0.000 0.288 69 S C -0.259 174.583 174.600 0.404 0.000 1.318 69 S CA -0.526 57.843 58.200 0.281 0.000 1.056 69 S CB 0.443 63.811 63.200 0.280 0.000 0.853 69 S HN 0.413 nan 8.310 nan 0.000 0.505 70 K N 2.004 122.629 120.400 0.375 0.000 2.316 70 K HA 0.534 4.849 4.320 -0.009 0.000 0.251 70 K C -3.069 173.559 176.600 0.046 0.000 0.934 70 K CA -2.453 54.055 56.287 0.368 0.000 0.802 70 K CB 1.255 34.045 32.500 0.484 0.000 1.171 70 K HN 0.362 nan 8.250 nan 0.000 0.426 71 P HA 0.131 nan 4.420 nan 0.000 0.269 71 P C 0.281 177.495 177.300 -0.143 0.000 1.209 71 P CA 0.063 62.720 63.100 -0.739 0.000 0.776 71 P CB 0.596 32.110 31.700 -0.310 0.000 0.876 72 S N 0.572 116.096 115.700 -0.294 0.000 2.428 72 S HA 0.196 4.661 4.470 -0.009 0.000 0.230 72 S C 0.776 175.307 174.600 -0.115 0.000 1.014 72 S CA 0.998 59.099 58.200 -0.165 0.000 0.957 72 S CB -0.116 63.000 63.200 -0.140 0.000 0.784 72 S HN 0.726 nan 8.310 nan 0.000 0.499 73 A N 0.419 123.165 122.820 -0.123 0.000 2.594 73 A HA 0.739 5.054 4.320 -0.009 0.000 0.295 73 A C -1.505 176.113 177.584 0.058 0.000 1.071 73 A CA -0.696 51.341 52.037 -0.000 0.000 0.685 73 A CB 0.993 19.885 19.000 -0.181 0.000 1.285 73 A HN 0.212 nan 8.150 nan 0.000 0.405 74 I N 2.644 123.305 120.570 0.152 0.000 2.389 74 I HA 0.375 4.540 4.170 -0.009 0.000 0.288 74 I C -0.905 175.233 176.117 0.034 0.000 0.999 74 I CA -0.593 60.747 61.300 0.067 0.000 1.129 74 I CB 1.479 39.507 38.000 0.046 0.000 1.288 74 I HN 0.389 nan 8.210 nan 0.000 0.444 75 I N 7.051 127.622 120.570 0.002 0.000 2.412 75 I HA 0.338 4.503 4.170 -0.009 0.000 0.296 75 I C -0.407 175.691 176.117 -0.032 0.000 0.987 75 I CA -0.908 60.397 61.300 0.008 0.000 1.180 75 I CB 1.630 39.635 38.000 0.009 0.000 1.340 75 I HN 0.357 nan 8.210 nan 0.000 0.455 76 L N 7.839 129.026 121.223 -0.060 0.000 2.502 76 L HA 0.394 4.729 4.340 -0.009 0.000 0.247 76 L C -2.101 174.745 176.870 -0.039 0.000 1.180 76 L CA -1.683 53.104 54.840 -0.088 0.000 0.956 76 L CB 0.421 42.357 42.059 -0.204 0.000 1.282 76 L HN 0.319 nan 8.230 nan 0.000 0.470 77 P HA 0.127 nan 4.420 nan 0.000 0.268 77 P C 0.662 177.972 177.300 0.017 0.000 1.205 77 P CA 0.069 63.177 63.100 0.013 0.000 0.771 77 P CB 1.259 32.978 31.700 0.031 0.000 0.858 78 G N 0.512 109.320 108.800 0.013 0.000 3.377 78 G HA2 0.298 4.253 3.960 -0.009 0.000 0.257 78 G HA3 0.298 4.253 3.960 -0.009 0.000 0.257 78 G C 0.044 174.964 174.900 0.034 0.000 1.038 78 G CA 0.054 45.167 45.100 0.021 0.000 0.809 78 G HN 0.727 nan 8.290 nan 0.000 0.526 79 S N -1.021 114.692 115.700 0.021 0.000 2.615 79 S HA 0.357 4.822 4.470 -0.009 0.000 0.269 79 S C 0.879 175.400 174.600 -0.131 0.000 1.161 79 S CA -0.172 58.017 58.200 -0.020 0.000 0.817 79 S CB 1.446 64.612 63.200 -0.057 0.000 1.131 79 S HN 0.191 nan 8.310 nan 0.000 0.467 80 K N 0.451 120.603 120.400 -0.415 0.000 2.097 80 K HA -0.045 4.270 4.320 -0.009 0.000 0.206 80 K C 1.177 177.588 176.600 -0.315 0.000 1.049 80 K CA 1.802 57.675 56.287 -0.689 0.000 0.933 80 K CB -0.416 31.366 32.500 -1.197 0.000 0.717 80 K HN 0.548 nan 8.250 nan 0.000 0.442 81 E N 1.421 121.490 120.200 -0.218 0.000 2.072 81 E HA -0.113 4.231 4.350 -0.009 0.000 0.191 81 E C 1.902 178.455 176.600 -0.077 0.000 0.985 81 E CA 1.383 57.706 56.400 -0.128 0.000 0.801 81 E CB 0.002 29.639 29.700 -0.105 0.000 0.750 81 E HN 0.422 nan 8.360 nan 0.000 0.452 82 E N 0.108 120.270 120.200 -0.064 0.000 2.110 82 E HA -0.195 4.150 4.350 -0.009 0.000 0.193 82 E C 1.968 178.563 176.600 -0.009 0.000 0.988 82 E CA 0.736 57.121 56.400 -0.025 0.000 0.804 82 E CB -0.097 29.596 29.700 -0.013 0.000 0.745 82 E HN 0.112 nan 8.360 nan 0.000 0.458 83 L N 0.817 122.030 121.223 -0.018 0.000 2.027 83 L HA -0.155 4.179 4.340 -0.009 0.000 0.206 83 L C 2.404 179.286 176.870 0.020 0.000 1.074 83 L CA 1.928 56.778 54.840 0.015 0.000 0.745 83 L CB -0.847 41.230 42.059 0.031 0.000 0.898 83 L HN -0.032 nan 8.230 nan 0.000 0.433 84 S N -0.328 115.363 115.700 -0.016 0.000 2.359 84 S HA -0.206 4.258 4.470 -0.009 0.000 0.224 84 S C 1.882 176.495 174.600 0.021 0.000 1.035 84 S CA 1.687 59.888 58.200 0.001 0.000 1.018 84 S CB -0.427 62.752 63.200 -0.035 0.000 0.876 84 S HN 0.649 nan 8.310 nan 0.000 0.448 85 N N 0.637 119.343 118.700 0.010 0.000 2.244 85 N HA -0.033 4.701 4.740 -0.009 0.000 0.183 85 N C 1.775 177.304 175.510 0.032 0.000 1.016 85 N CA 1.561 54.627 53.050 0.026 0.000 0.866 85 N CB -1.112 37.388 38.487 0.020 0.000 0.980 85 N HN 0.453 nan 8.380 nan 0.000 0.430 86 T N 1.938 116.509 114.554 0.028 0.000 2.684 86 T HA -0.019 4.326 4.350 -0.009 0.000 0.267 86 T C 2.113 176.831 174.700 0.031 0.000 1.036 86 T CA 0.769 62.883 62.100 0.023 0.000 1.148 86 T CB -0.164 68.719 68.868 0.026 0.000 0.863 86 T HN 0.180 nan 8.240 nan 0.000 0.436 87 I N 0.594 121.197 120.570 0.055 0.000 2.226 87 I HA -0.185 3.980 4.170 -0.009 0.000 0.245 87 I C 2.774 178.918 176.117 0.046 0.000 1.100 87 I CA 1.344 62.683 61.300 0.066 0.000 1.374 87 I CB -0.337 37.743 38.000 0.133 0.000 1.057 87 I HN 0.147 nan 8.210 nan 0.000 0.413 88 R N -0.165 120.364 120.500 0.049 0.000 2.081 88 R HA -0.163 4.172 4.340 -0.009 0.000 0.235 88 R C 2.429 178.754 176.300 0.041 0.000 1.131 88 R CA 1.740 57.865 56.100 0.043 0.000 0.960 88 R CB -0.697 29.630 30.300 0.046 0.000 0.856 88 R HN 0.417 nan 8.270 nan 0.000 0.436 89 c N 0.516 119.140 118.600 0.041 0.000 2.453 89 c HA -0.019 4.546 4.570 -0.009 0.000 0.277 89 c C 2.559 176.684 174.090 0.060 0.000 1.262 89 c CA 0.365 56.718 56.329 0.040 0.000 1.718 89 c CB -0.675 41.849 42.510 0.024 0.000 2.031 89 c HN 0.439 nan 8.230 nan 0.000 0.480 90 I N 0.429 121.030 120.570 0.051 0.000 2.335 90 I HA -0.224 3.941 4.170 -0.009 0.000 0.251 90 I C 2.741 178.957 176.117 0.166 0.000 1.129 90 I CA 1.432 62.796 61.300 0.107 0.000 1.402 90 I CB -0.508 37.518 38.000 0.044 0.000 1.069 90 I HN 0.374 nan 8.210 nan 0.000 0.424 91 R N 0.721 121.265 120.500 0.074 0.000 2.148 91 R HA -0.093 4.242 4.340 -0.009 0.000 0.223 91 R C 2.187 178.512 176.300 0.041 0.000 1.088 91 R CA 0.787 56.910 56.100 0.039 0.000 0.985 91 R CB -0.123 30.178 30.300 0.002 0.000 0.880 91 R HN 0.369 nan 8.270 nan 0.000 0.451 92 K N 0.072 120.504 120.400 0.053 0.000 2.152 92 K HA -0.081 4.234 4.320 -0.009 0.000 0.206 92 K C 1.417 178.039 176.600 0.036 0.000 1.048 92 K CA 1.137 57.445 56.287 0.035 0.000 0.933 92 K CB -0.128 32.391 32.500 0.032 0.000 0.721 92 K HN 0.172 nan 8.250 nan 0.000 0.447 93 G N 0.287 109.147 108.800 0.100 0.000 2.509 93 G HA2 0.075 4.030 3.960 -0.009 0.000 0.269 93 G HA3 0.075 4.030 3.960 -0.009 0.000 0.269 93 G C 0.039 174.880 174.900 -0.099 0.000 1.416 93 G CA -0.151 44.962 45.100 0.022 0.000 1.052 93 G HN 0.214 nan 8.290 nan 0.000 0.542 94 S N -1.413 114.071 115.700 -0.360 0.000 2.668 94 S HA 0.261 4.725 4.470 -0.009 0.000 0.244 94 S C -0.801 173.624 174.600 -0.291 0.000 1.140 94 S CA -0.830 57.205 58.200 -0.275 0.000 1.134 94 S CB -0.287 62.754 63.200 -0.264 0.000 0.954 94 S HN 0.440 nan 8.310 nan 0.000 0.490 95 W N 1.586 122.878 121.300 -0.015 0.000 2.303 95 W HA 0.516 5.172 4.660 -0.008 0.000 0.334 95 W C 0.419 176.942 176.519 0.007 0.000 1.197 95 W CA -0.703 56.647 57.345 0.009 0.000 1.262 95 W CB 0.393 29.858 29.460 0.008 0.000 1.153 95 W HN -0.014 nan 8.180 nan 0.000 0.596 96 T N 3.559 118.299 114.554 0.310 0.000 2.780 96 T HA 0.341 4.686 4.350 -0.009 0.000 0.294 96 T C 0.119 174.948 174.700 0.215 0.000 0.949 96 T CA -0.456 61.759 62.100 0.191 0.000 1.074 96 T CB 0.141 69.114 68.868 0.176 0.000 0.910 96 T HN 0.097 nan 8.240 nan 0.000 0.501 97 I N 4.098 124.711 120.570 0.072 0.000 2.441 97 I HA 0.290 4.454 4.170 -0.009 0.000 0.287 97 I C 0.689 176.884 176.117 0.130 0.000 1.049 97 I CA -0.307 61.037 61.300 0.074 0.000 1.381 97 I CB 0.464 38.415 38.000 -0.082 0.000 1.409 97 I HN 0.224 nan 8.210 nan 0.000 0.523 98 R N 7.066 127.687 120.500 0.201 0.000 2.476 98 R HA 0.571 4.906 4.340 -0.009 0.000 0.305 98 R C -1.176 175.233 176.300 0.182 0.000 0.965 98 R CA -0.839 55.370 56.100 0.182 0.000 0.867 98 R CB 1.791 32.226 30.300 0.224 0.000 1.176 98 R HN 0.549 nan 8.270 nan 0.000 0.447 99 L N 2.925 124.245 121.223 0.162 0.000 2.295 99 L HA 0.586 4.921 4.340 -0.009 0.000 0.285 99 L C 0.440 177.385 176.870 0.125 0.000 1.035 99 L CA -0.636 54.294 54.840 0.150 0.000 0.806 99 L CB 1.453 43.607 42.059 0.159 0.000 1.214 99 L HN 0.285 nan 8.230 nan 0.000 0.426 100 R N 1.324 121.898 120.500 0.123 0.000 2.513 100 R HA 0.399 4.734 4.340 -0.009 0.000 0.301 100 R C -0.095 176.267 176.300 0.102 0.000 0.968 100 R CA -0.139 56.036 56.100 0.125 0.000 0.872 100 R CB 2.095 32.486 30.300 0.152 0.000 1.177 100 R HN 0.754 nan 8.270 nan 0.000 0.444 101 S N 1.761 117.522 115.700 0.102 0.000 2.826 101 S HA 0.180 4.645 4.470 -0.009 0.000 0.193 101 S C 1.335 175.984 174.600 0.082 0.000 0.838 101 S CA 0.689 58.940 58.200 0.085 0.000 0.844 101 S CB 0.080 63.337 63.200 0.094 0.000 0.816 101 S HN 0.734 nan 8.310 nan 0.000 0.626 102 G N -1.040 107.821 108.800 0.102 0.000 2.796 102 G HA2 0.401 4.356 3.960 -0.009 0.000 0.210 102 G HA3 0.401 4.356 3.960 -0.009 0.000 0.210 102 G C 1.058 176.075 174.900 0.195 0.000 1.146 102 G CA 0.476 45.658 45.100 0.137 0.000 0.779 102 G HN 1.466 nan 8.290 nan 0.000 0.535 103 G N -0.062 108.842 108.800 0.173 0.000 2.160 103 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.251 103 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.251 103 G C 0.751 175.757 174.900 0.177 0.000 1.008 103 G CA 0.541 45.750 45.100 0.182 0.000 0.724 103 G HN 0.579 nan 8.290 nan 0.000 0.514 104 H N -0.021 119.116 119.070 0.112 0.000 2.539 104 H HA 0.208 4.759 4.556 -0.008 0.000 0.267 104 H C 1.767 177.160 175.328 0.107 0.000 0.982 104 H CA 0.762 56.888 56.048 0.130 0.000 1.146 104 H CB 0.334 30.125 29.762 0.049 0.000 1.382 104 H HN 0.459 nan 8.280 nan 0.000 0.577 105 S N 1.027 116.792 115.700 0.107 0.000 2.673 105 S HA -0.153 4.312 4.470 -0.009 0.000 0.308 105 S C 1.109 175.757 174.600 0.080 0.000 1.246 105 S CA -0.355 57.818 58.200 -0.045 0.000 1.077 105 S CB 0.066 63.164 63.200 -0.169 0.000 0.814 105 S HN 0.226 nan 8.310 nan 0.000 0.503 106 Y N 2.923 123.226 120.300 0.005 0.000 2.333 106 Y HA -0.007 4.537 4.550 -0.009 0.000 0.290 106 Y C 2.161 178.052 175.900 -0.014 0.000 1.144 106 Y CA 0.865 58.996 58.100 0.052 0.000 1.228 106 Y CB -0.132 38.364 38.460 0.061 0.000 0.985 106 Y HN 0.686 nan 8.280 nan 0.000 0.542 107 E N -1.102 119.075 120.200 -0.039 0.000 2.501 107 E HA 0.202 4.547 4.350 -0.009 0.000 0.200 107 E C 1.342 177.306 176.600 -1.061 0.000 1.016 107 E CA 0.481 56.690 56.400 -0.318 0.000 0.921 107 E CB 0.135 29.720 29.700 -0.192 0.000 1.034 107 E HN 0.388 nan 8.360 nan 0.000 0.468 108 G N 2.112 110.353 108.800 -0.932 0.000 2.283 108 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.280 108 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.280 108 G C 0.848 175.032 174.900 -1.193 0.000 1.029 108 G CA 0.433 44.748 45.100 -1.309 0.000 0.840 108 G HN 0.368 nan 8.290 nan 0.000 0.505 109 L N 0.479 121.268 121.223 -0.723 0.000 2.610 109 L HA 0.029 4.363 4.340 -0.009 0.000 0.232 109 L C 2.585 179.197 176.870 -0.429 0.000 1.149 109 L CA 1.352 55.859 54.840 -0.554 0.000 0.872 109 L CB -0.198 41.559 42.059 -0.503 0.000 0.992 109 L HN 0.537 nan 8.230 nan 0.000 0.447 110 S N -1.056 114.411 115.700 -0.389 0.000 2.524 110 S HA -0.059 4.406 4.470 -0.009 0.000 0.216 110 S C 1.017 175.633 174.600 0.026 0.000 0.987 110 S CA -0.121 58.017 58.200 -0.102 0.000 0.909 110 S CB -0.066 63.174 63.200 0.066 0.000 0.781 110 S HN 0.607 nan 8.310 nan 0.000 0.521 111 Y N 0.606 120.854 120.300 -0.087 0.000 2.830 111 Y HA 0.505 5.050 4.550 -0.009 0.000 0.255 111 Y C 0.008 175.892 175.900 -0.028 0.000 1.130 111 Y CA -0.603 57.517 58.100 0.033 0.000 1.217 111 Y CB -0.382 38.099 38.460 0.036 0.000 1.296 111 Y HN 0.233 nan 8.280 nan 0.000 0.571 112 T N -1.682 112.574 114.554 -0.497 0.000 2.903 112 T HA 0.767 5.111 4.350 -0.009 0.000 0.299 112 T C -0.712 173.501 174.700 -0.812 0.000 1.093 112 T CA -0.672 61.107 62.100 -0.535 0.000 1.002 112 T CB 2.104 70.730 68.868 -0.403 0.000 1.127 112 T HN 0.372 nan 8.240 nan 0.000 0.488 113 S N -0.031 115.220 115.700 -0.749 0.000 2.556 113 S HA 0.341 4.806 4.470 -0.009 0.000 0.280 113 S C -0.806 173.699 174.600 -0.158 0.000 1.141 113 S CA -0.609 57.279 58.200 -0.520 0.000 0.883 113 S CB 1.595 64.331 63.200 -0.774 0.000 1.103 113 S HN 0.697 nan 8.310 nan 0.000 0.453 114 D N 2.064 122.430 120.400 -0.057 0.000 2.349 114 D HA 0.130 4.764 4.640 -0.009 0.000 0.224 114 D C 0.863 177.204 176.300 0.068 0.000 1.029 114 D CA 0.956 54.969 54.000 0.022 0.000 0.879 114 D CB 0.280 41.090 40.800 0.017 0.000 0.906 114 D HN 0.711 nan 8.370 nan 0.000 0.528 115 T N -2.176 112.433 114.554 0.091 0.000 2.912 115 T HA 0.539 4.883 4.350 -0.009 0.000 0.288 115 T C -2.918 171.949 174.700 0.278 0.000 1.030 115 T CA -2.381 59.801 62.100 0.136 0.000 1.020 115 T CB 2.231 71.162 68.868 0.105 0.000 1.056 115 T HN -0.336 nan 8.240 nan 0.000 0.480 116 P HA 0.251 nan 4.420 nan 0.000 0.262 116 P C -0.846 176.770 177.300 0.528 0.000 1.182 116 P CA 0.003 63.312 63.100 0.349 0.000 0.761 116 P CB -0.198 31.619 31.700 0.194 0.000 0.795 117 F N 1.831 121.951 119.950 0.283 0.000 2.613 117 F HA 0.697 5.219 4.527 -0.009 0.000 0.314 117 F C -1.108 174.775 175.800 0.138 0.000 1.075 117 F CA -1.540 56.601 58.000 0.235 0.000 0.945 117 F CB 1.170 40.252 39.000 0.137 0.000 1.310 117 F HN -0.045 nan 8.300 nan 0.000 0.467 118 I N 3.634 124.258 120.570 0.089 0.000 2.336 118 I HA 0.288 4.452 4.170 -0.009 0.000 0.292 118 I C -0.676 175.484 176.117 0.071 0.000 0.991 118 I CA -0.730 60.492 61.300 -0.129 0.000 1.227 118 I CB 1.421 39.274 38.000 -0.245 0.000 1.366 118 I HN 0.626 nan 8.210 nan 0.000 0.466 119 L N 8.458 129.701 121.223 0.033 0.000 2.283 119 L HA 0.411 4.746 4.340 -0.009 0.000 0.287 119 L C -0.206 176.712 176.870 0.080 0.000 1.073 119 L CA 0.258 55.186 54.840 0.147 0.000 0.822 119 L CB 0.002 42.150 42.059 0.148 0.000 1.186 119 L HN 0.341 nan 8.230 nan 0.000 0.436 120 I N 5.186 125.816 120.570 0.101 0.000 2.281 120 I HA 0.185 4.350 4.170 -0.009 0.000 0.293 120 I C -0.018 176.143 176.117 0.073 0.000 1.085 120 I CA -0.196 61.147 61.300 0.073 0.000 1.257 120 I CB 0.443 38.498 38.000 0.092 0.000 1.430 120 I HN 0.562 nan 8.210 nan 0.000 0.489 121 D N 7.088 127.509 120.400 0.036 0.000 2.249 121 D HA 0.235 4.870 4.640 -0.009 0.000 0.246 121 D C 0.353 176.666 176.300 0.022 0.000 1.114 121 D CA -0.305 53.714 54.000 0.030 0.000 0.854 121 D CB 1.776 42.572 40.800 -0.007 0.000 1.132 121 D HN 0.456 nan 8.370 nan 0.000 0.461 122 L N 4.708 125.957 121.223 0.043 0.000 2.741 122 L HA 0.095 4.430 4.340 -0.009 0.000 0.237 122 L C 2.247 179.134 176.870 0.030 0.000 1.178 122 L CA -0.158 54.707 54.840 0.041 0.000 0.973 122 L CB -0.247 41.845 42.059 0.055 0.000 1.255 122 L HN 0.468 nan 8.230 nan 0.000 0.498 123 M N -2.027 117.590 119.600 0.028 0.000 2.279 123 M HA -0.112 4.363 4.480 -0.009 0.000 0.264 123 M C 1.165 177.478 176.300 0.022 0.000 1.062 123 M CA 1.717 57.037 55.300 0.033 0.000 1.099 123 M CB -0.439 32.219 32.600 0.098 0.000 1.394 123 M HN 0.118 nan 8.290 nan 0.000 0.426 124 N N 1.437 120.145 118.700 0.013 0.000 2.494 124 N HA 0.168 4.903 4.740 -0.009 0.000 0.182 124 N C 0.340 175.864 175.510 0.024 0.000 1.076 124 N CA 0.687 53.745 53.050 0.014 0.000 0.908 124 N CB -0.053 38.432 38.487 -0.003 0.000 0.967 124 N HN 0.457 nan 8.380 nan 0.000 0.449 125 L N 2.254 123.494 121.223 0.029 0.000 2.598 125 L HA 0.209 4.544 4.340 -0.009 0.000 0.241 125 L C 0.303 177.170 176.870 -0.004 0.000 1.244 125 L CA -0.285 54.576 54.840 0.035 0.000 1.198 125 L CB -0.239 41.857 42.059 0.062 0.000 1.448 125 L HN 0.077 nan 8.230 nan 0.000 0.406 126 N N 0.466 119.163 118.700 -0.005 0.000 2.416 126 N HA 0.068 4.803 4.740 -0.009 0.000 0.267 126 N C 0.022 175.525 175.510 -0.012 0.000 1.294 126 N CA -0.525 52.513 53.050 -0.019 0.000 0.891 126 N CB 0.324 38.792 38.487 -0.032 0.000 1.238 126 N HN 0.260 nan 8.380 nan 0.000 0.508 127 R N 0.066 120.562 120.500 -0.007 0.000 2.340 127 R HA 0.481 4.815 4.340 -0.009 0.000 0.300 127 R C -0.634 175.673 176.300 0.011 0.000 1.069 127 R CA -0.494 55.610 56.100 0.008 0.000 0.984 127 R CB 1.652 31.962 30.300 0.017 0.000 1.003 127 R HN -0.072 nan 8.270 nan 0.000 0.459 128 V N 2.012 121.941 119.914 0.026 0.000 2.448 128 V HA 0.243 4.358 4.120 -0.009 0.000 0.295 128 V C -0.309 175.816 176.094 0.051 0.000 1.025 128 V CA -0.506 61.815 62.300 0.035 0.000 0.859 128 V CB 1.819 33.657 31.823 0.025 0.000 0.988 128 V HN 0.757 nan 8.190 nan 0.000 0.431 129 S N 6.189 121.935 115.700 0.076 0.000 2.594 129 S HA 0.568 5.033 4.470 -0.009 0.000 0.322 129 S C -0.592 174.051 174.600 0.071 0.000 1.085 129 S CA -0.644 57.607 58.200 0.085 0.000 1.116 129 S CB 0.117 63.391 63.200 0.123 0.000 0.979 129 S HN 0.472 nan 8.310 nan 0.000 0.465 130 I N 4.259 124.853 120.570 0.039 0.000 2.371 130 I HA 0.320 4.485 4.170 -0.009 0.000 0.290 130 I C 0.215 176.343 176.117 0.019 0.000 1.028 130 I CA -0.390 60.917 61.300 0.012 0.000 1.345 130 I CB 1.147 39.147 38.000 0.000 0.000 1.407 130 I HN 0.615 nan 8.210 nan 0.000 0.501 131 D N 7.060 127.466 120.400 0.010 0.000 2.473 131 D HA 0.254 4.889 4.640 -0.009 0.000 0.226 131 D C 0.902 177.196 176.300 -0.010 0.000 1.089 131 D CA -0.351 53.657 54.000 0.014 0.000 0.883 131 D CB 0.857 41.677 40.800 0.033 0.000 1.029 131 D HN 0.401 nan 8.370 nan 0.000 0.517 132 L N 2.320 123.538 121.223 -0.009 0.000 2.376 132 L HA -0.042 4.293 4.340 -0.009 0.000 0.219 132 L C 1.911 178.770 176.870 -0.018 0.000 1.133 132 L CA 0.603 55.432 54.840 -0.019 0.000 0.816 132 L CB 0.064 42.114 42.059 -0.016 0.000 0.933 132 L HN 0.320 nan 8.230 nan 0.000 0.449 133 E N -0.129 120.066 120.200 -0.009 0.000 2.158 133 E HA -0.089 4.256 4.350 -0.009 0.000 0.191 133 E C 2.204 178.797 176.600 -0.011 0.000 0.982 133 E CA 1.432 57.827 56.400 -0.007 0.000 0.823 133 E CB 0.047 29.748 29.700 0.001 0.000 0.766 133 E HN 0.497 nan 8.360 nan 0.000 0.468 134 S N -0.370 115.323 115.700 -0.012 0.000 2.523 134 S HA 0.090 4.555 4.470 -0.009 0.000 0.217 134 S C 0.333 174.911 174.600 -0.037 0.000 0.996 134 S CA -0.214 57.974 58.200 -0.018 0.000 0.921 134 S CB 0.149 63.343 63.200 -0.009 0.000 0.829 134 S HN 0.142 nan 8.310 nan 0.000 0.495 135 E N 1.813 121.986 120.200 -0.044 0.000 2.252 135 E HA -0.167 4.178 4.350 -0.009 0.000 0.218 135 E C -0.138 176.411 176.600 -0.085 0.000 1.253 135 E CA 0.787 57.148 56.400 -0.066 0.000 0.705 135 E CB -2.327 27.331 29.700 -0.072 0.000 1.172 135 E HN 0.861 nan 8.360 nan 0.000 0.369 136 T N -3.192 111.311 114.554 -0.086 0.000 2.864 136 T HA 0.862 5.207 4.350 -0.009 0.000 0.289 136 T C -0.507 174.112 174.700 -0.135 0.000 1.082 136 T CA -0.394 61.628 62.100 -0.131 0.000 1.009 136 T CB 2.617 71.399 68.868 -0.144 0.000 1.234 136 T HN 0.486 nan 8.240 nan 0.000 0.526 137 A N -0.168 122.527 122.820 -0.208 0.000 2.520 137 A HA 0.639 4.954 4.320 -0.009 0.000 0.298 137 A C -2.011 175.446 177.584 -0.211 0.000 1.051 137 A CA -1.057 50.890 52.037 -0.149 0.000 0.690 137 A CB 0.989 19.897 19.000 -0.154 0.000 1.281 137 A HN 0.821 nan 8.150 nan 0.000 0.402 138 W N 1.543 122.814 121.300 -0.049 0.000 2.361 138 W HA 0.555 5.208 4.660 -0.012 0.000 0.309 138 W C -0.568 175.913 176.519 -0.065 0.000 1.122 138 W CA -0.234 57.086 57.345 -0.042 0.000 1.208 138 W CB 2.072 31.514 29.460 -0.030 0.000 1.246 138 W HN 0.446 nan 8.180 nan 0.000 0.490 139 V N 4.061 124.094 119.914 0.198 0.000 2.380 139 V HA 0.151 4.266 4.120 -0.009 0.000 0.286 139 V C -0.045 176.070 176.094 0.035 0.000 1.015 139 V CA -1.302 61.049 62.300 0.084 0.000 0.834 139 V CB 0.951 32.799 31.823 0.042 0.000 1.009 139 V HN 0.474 nan 8.190 nan 0.000 0.428 140 E N 2.048 122.200 120.200 -0.080 0.000 2.452 140 E HA 0.014 4.359 4.350 -0.009 0.000 0.261 140 E C 1.126 177.665 176.600 -0.101 0.000 0.987 140 E CA 0.461 56.717 56.400 -0.241 0.000 0.926 140 E CB 0.796 30.362 29.700 -0.223 0.000 0.934 140 E HN 0.873 nan 8.360 nan 0.000 0.452 141 S N 1.953 117.573 115.700 -0.135 0.000 2.547 141 S HA -0.085 4.380 4.470 -0.009 0.000 0.235 141 S C 1.645 176.273 174.600 0.046 0.000 0.980 141 S CA 0.551 58.756 58.200 0.008 0.000 0.941 141 S CB 0.090 63.257 63.200 -0.056 0.000 0.763 141 S HN 0.635 nan 8.310 nan 0.000 0.532 142 G N 0.799 109.602 108.800 0.006 0.000 2.712 142 G HA2 0.186 4.141 3.960 -0.009 0.000 0.212 142 G HA3 0.186 4.141 3.960 -0.009 0.000 0.212 142 G C 0.324 175.216 174.900 -0.012 0.000 1.142 142 G CA -0.208 44.898 45.100 0.011 0.000 0.789 142 G HN 0.514 nan 8.290 nan 0.000 0.535 143 S N 0.988 116.679 115.700 -0.015 0.000 2.549 143 S HA 0.384 4.849 4.470 -0.009 0.000 0.283 143 S C 0.758 175.320 174.600 -0.063 0.000 1.320 143 S CA -0.195 57.979 58.200 -0.043 0.000 1.058 143 S CB 1.131 64.311 63.200 -0.033 0.000 0.882 143 S HN 0.503 nan 8.310 nan 0.000 0.498 144 T N 0.690 115.179 114.554 -0.109 0.000 2.874 144 T HA 0.412 4.756 4.350 -0.009 0.000 0.281 144 T C 1.475 176.043 174.700 -0.220 0.000 0.994 144 T CA -0.933 61.075 62.100 -0.152 0.000 1.015 144 T CB 0.277 69.047 68.868 -0.163 0.000 1.028 144 T HN 0.399 nan 8.240 nan 0.000 0.523 145 L N 1.013 122.045 121.223 -0.319 0.000 2.042 145 L HA 0.030 4.365 4.340 -0.009 0.000 0.210 145 L C 3.040 179.548 176.870 -0.602 0.000 1.076 145 L CA 1.687 56.189 54.840 -0.563 0.000 0.749 145 L CB -1.290 40.422 42.059 -0.578 0.000 0.893 145 L HN 0.999 nan 8.230 nan 0.000 0.432 146 G N -0.152 108.501 108.800 -0.246 0.000 2.446 146 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.217 146 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.217 146 G C 1.427 176.333 174.900 0.010 0.000 1.168 146 G CA 0.691 45.776 45.100 -0.026 0.000 0.771 146 G HN 0.431 nan 8.290 nan 0.000 0.551 147 E N -0.312 119.850 120.200 -0.064 0.000 2.110 147 E HA -0.091 4.253 4.350 -0.009 0.000 0.193 147 E C 2.375 179.004 176.600 0.047 0.000 0.988 147 E CA 0.742 57.135 56.400 -0.012 0.000 0.804 147 E CB -0.166 29.495 29.700 -0.065 0.000 0.745 147 E HN 0.351 nan 8.360 nan 0.000 0.458 148 L N 0.312 121.501 121.223 -0.056 0.000 2.027 148 L HA -0.184 4.150 4.340 -0.009 0.000 0.206 148 L C 1.970 178.920 176.870 0.133 0.000 1.074 148 L CA 1.749 56.566 54.840 -0.038 0.000 0.745 148 L CB -0.627 41.327 42.059 -0.176 0.000 0.898 148 L HN 0.065 nan 8.230 nan 0.000 0.433 149 Y N -1.218 119.196 120.300 0.189 0.000 2.128 149 Y HA -0.289 4.253 4.550 -0.013 0.000 0.284 149 Y C 2.637 178.659 175.900 0.203 0.000 1.154 149 Y CA 1.648 59.895 58.100 0.245 0.000 1.149 149 Y CB -1.541 36.984 38.460 0.109 0.000 0.976 149 Y HN 0.337 nan 8.280 nan 0.000 0.505 150 Y N 0.271 120.697 120.300 0.210 0.000 2.181 150 Y HA -0.218 4.345 4.550 0.021 0.000 0.288 150 Y C 2.485 178.455 175.900 0.116 0.000 1.146 150 Y CA 1.571 59.747 58.100 0.125 0.000 1.164 150 Y CB -0.556 37.947 38.460 0.072 0.000 0.982 150 Y HN 0.046 nan 8.280 nan 0.000 0.515 151 A N 0.337 123.301 122.820 0.240 0.000 1.902 151 A HA -0.178 4.137 4.320 -0.009 0.000 0.217 151 A C 2.256 179.874 177.584 0.057 0.000 1.181 151 A CA 2.010 54.123 52.037 0.127 0.000 0.623 151 A CB -1.085 17.988 19.000 0.122 0.000 0.818 151 A HN 0.592 nan 8.150 nan 0.000 0.443 152 I N -0.563 120.082 120.570 0.124 0.000 2.163 152 I HA -0.206 3.959 4.170 -0.009 0.000 0.240 152 I C 2.563 178.741 176.117 0.100 0.000 1.081 152 I CA 1.760 63.126 61.300 0.110 0.000 1.353 152 I CB -0.817 37.291 38.000 0.180 0.000 1.054 152 I HN 0.247 nan 8.210 nan 0.000 0.407 153 T N 0.116 114.771 114.554 0.169 0.000 2.759 153 T HA -0.175 4.170 4.350 -0.009 0.000 0.269 153 T C 1.800 176.467 174.700 -0.054 0.000 1.042 153 T CA 1.159 63.316 62.100 0.096 0.000 1.140 153 T CB -0.243 68.652 68.868 0.045 0.000 0.864 153 T HN 0.324 nan 8.240 nan 0.000 0.455 154 E N 1.183 121.281 120.200 -0.169 0.000 2.110 154 E HA -0.115 4.230 4.350 -0.009 0.000 0.193 154 E C 2.638 179.192 176.600 -0.077 0.000 0.988 154 E CA 1.561 57.847 56.400 -0.191 0.000 0.804 154 E CB -0.146 29.394 29.700 -0.266 0.000 0.745 154 E HN 0.653 nan 8.360 nan 0.000 0.458 155 S N -0.813 114.861 115.700 -0.043 0.000 2.458 155 S HA 0.035 4.500 4.470 -0.009 0.000 0.223 155 S C 0.987 175.575 174.600 -0.021 0.000 1.019 155 S CA 0.168 58.355 58.200 -0.023 0.000 0.937 155 S CB 0.525 63.717 63.200 -0.014 0.000 0.788 155 S HN 0.034 nan 8.310 nan 0.000 0.511 156 S N -0.068 115.621 115.700 -0.018 0.000 2.547 156 S HA 0.500 4.965 4.470 -0.009 0.000 0.270 156 S C 0.073 174.673 174.600 -0.001 0.000 1.150 156 S CA -0.020 58.169 58.200 -0.018 0.000 0.850 156 S CB 1.363 64.541 63.200 -0.037 0.000 1.118 156 S HN 0.450 nan 8.310 nan 0.000 0.461 157 S N 2.266 117.966 115.700 0.000 0.000 2.540 157 S HA 0.356 4.820 4.470 -0.009 0.000 0.218 157 S C 0.538 175.146 174.600 0.012 0.000 0.977 157 S CA -0.320 57.894 58.200 0.022 0.000 0.918 157 S CB -0.214 62.996 63.200 0.017 0.000 0.806 157 S HN 0.653 nan 8.310 nan 0.000 0.496 158 K N 0.863 121.248 120.400 -0.025 0.000 2.506 158 K HA 0.450 4.765 4.320 -0.009 0.000 0.204 158 K C -0.803 175.730 176.600 -0.112 0.000 1.045 158 K CA -0.034 56.226 56.287 -0.045 0.000 1.074 158 K CB 0.667 33.147 32.500 -0.034 0.000 0.842 158 K HN 0.311 nan 8.250 nan 0.000 0.514 159 L N -0.099 121.023 121.223 -0.169 0.000 2.381 159 L HA 0.635 4.970 4.340 -0.009 0.000 0.268 159 L C 0.089 176.579 176.870 -0.632 0.000 0.997 159 L CA -0.965 53.695 54.840 -0.299 0.000 0.818 159 L CB 2.162 44.096 42.059 -0.207 0.000 1.310 159 L HN 0.076 nan 8.230 nan 0.000 0.416 160 G N 0.770 109.019 108.800 -0.918 0.000 2.870 160 G HA2 0.724 4.679 3.960 -0.009 0.000 0.299 160 G HA3 0.724 4.679 3.960 -0.009 0.000 0.299 160 G C -2.313 172.113 174.900 -0.789 0.000 1.324 160 G CA -0.347 43.643 45.100 -1.850 0.000 0.808 160 G HN 0.293 nan 8.290 nan 0.000 0.535 161 F N -0.393 119.138 119.950 -0.699 0.000 2.628 161 F HA 0.626 5.147 4.527 -0.011 0.000 0.309 161 F C -0.323 175.543 175.800 0.110 0.000 1.108 161 F CA -0.690 57.201 58.000 -0.182 0.000 0.971 161 F CB 2.415 41.413 39.000 -0.004 0.000 1.279 161 F HN 0.531 nan 8.300 nan 0.000 0.441 162 T N 4.374 118.474 114.554 -0.757 0.000 2.723 162 T HA 0.802 5.147 4.350 -0.009 0.000 0.297 162 T C -0.486 174.001 174.700 -0.354 0.000 0.925 162 T CA 0.549 62.435 62.100 -0.357 0.000 1.030 162 T CB -0.354 68.346 68.868 -0.279 0.000 0.905 162 T HN 1.034 nan 8.240 nan 0.000 0.502 163 A N 3.799 126.718 122.820 0.166 0.000 2.524 163 A HA 0.890 5.205 4.320 -0.009 0.000 0.303 163 A C 0.374 178.157 177.584 0.331 0.000 1.195 163 A CA -0.457 51.766 52.037 0.310 0.000 0.651 163 A CB 0.288 19.549 19.000 0.435 0.000 1.323 163 A HN 1.024 nan 8.150 nan 0.000 0.479 164 G N -0.950 108.022 108.800 0.288 0.000 2.684 164 G HA2 0.347 4.301 3.960 -0.009 0.000 0.255 164 G HA3 0.347 4.301 3.960 -0.009 0.000 0.255 164 G C 0.788 175.708 174.900 0.033 0.000 1.219 164 G CA 0.383 45.537 45.100 0.091 0.000 0.901 164 G HN 1.297 nan 8.290 nan 0.000 0.548 165 W N -0.995 120.253 121.300 -0.086 0.000 2.863 165 W HA 0.189 4.842 4.660 -0.012 0.000 0.258 165 W C -0.439 175.998 176.519 -0.137 0.000 1.298 165 W CA -0.629 56.597 57.345 -0.199 0.000 1.451 165 W CB -1.094 28.217 29.460 -0.248 0.000 1.107 165 W HN 0.154 nan 8.180 nan 0.000 0.641 166 C N 4.339 123.118 119.300 -0.868 0.000 2.464 166 C HA 0.156 4.611 4.460 -0.009 0.000 0.370 166 C C -0.593 174.139 174.990 -0.431 0.000 1.267 166 C CA -0.864 57.637 59.018 -0.862 0.000 1.781 166 C CB 0.409 27.486 27.740 -1.106 0.000 2.431 166 C HN 0.035 nan 8.230 nan 0.000 0.556 167 P HA -0.062 nan 4.420 nan 0.000 0.221 167 P C 1.461 178.656 177.300 -0.175 0.000 1.150 167 P CA 1.368 64.398 63.100 -0.116 0.000 0.800 167 P CB -0.047 31.636 31.700 -0.028 0.000 0.787 168 T N -4.445 109.997 114.554 -0.188 0.000 3.107 168 T HA 0.122 4.466 4.350 -0.009 0.000 0.249 168 T C 0.709 175.290 174.700 -0.198 0.000 1.096 168 T CA -0.132 61.912 62.100 -0.094 0.000 1.012 168 T CB -0.880 68.065 68.868 0.128 0.000 0.977 168 T HN -0.224 nan 8.240 nan 0.000 0.527 169 V N 2.288 121.878 119.914 -0.540 0.000 2.655 169 V HA 0.473 4.587 4.120 -0.009 0.000 0.300 169 V C 1.302 177.238 176.094 -0.264 0.000 1.044 169 V CA -0.226 61.726 62.300 -0.580 0.000 1.095 169 V CB 0.516 31.921 31.823 -0.698 0.000 0.952 169 V HN 0.614 nan 8.190 nan 0.000 0.485 170 G N 2.560 111.301 108.800 -0.098 0.000 2.395 170 G HA2 0.371 4.326 3.960 -0.009 0.000 0.283 170 G HA3 0.371 4.326 3.960 -0.009 0.000 0.283 170 G C 1.052 175.962 174.900 0.018 0.000 1.178 170 G CA 0.308 45.392 45.100 -0.026 0.000 0.837 170 G HN 0.922 nan 8.290 nan 0.000 0.518 171 T N 0.003 114.579 114.554 0.037 0.000 2.881 171 T HA -0.063 4.282 4.350 -0.009 0.000 0.270 171 T C 2.387 177.260 174.700 0.288 0.000 1.068 171 T CA 1.452 63.618 62.100 0.110 0.000 1.131 171 T CB -0.277 68.657 68.868 0.110 0.000 0.871 171 T HN 0.569 nan 8.240 nan 0.000 0.479 172 G N 1.536 110.500 108.800 0.274 0.000 2.480 172 G HA2 0.032 3.987 3.960 -0.009 0.000 0.216 172 G HA3 0.032 3.987 3.960 -0.009 0.000 0.216 172 G C 1.674 176.747 174.900 0.288 0.000 1.200 172 G CA 0.702 45.991 45.100 0.315 0.000 0.782 172 G HN 0.643 nan 8.290 nan 0.000 0.554 173 G N -0.731 108.176 108.800 0.177 0.000 2.426 173 G HA2 -0.067 3.888 3.960 -0.009 0.000 0.214 173 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.214 173 G C 1.553 176.508 174.900 0.092 0.000 1.156 173 G CA 1.182 46.354 45.100 0.120 0.000 0.802 173 G HN 0.550 nan 8.290 nan 0.000 0.534 174 H N 0.836 119.895 119.070 -0.018 0.000 2.270 174 H HA 0.054 4.605 4.556 -0.008 0.000 0.299 174 H C 2.478 177.750 175.328 -0.094 0.000 1.077 174 H CA 1.735 57.739 56.048 -0.074 0.000 1.294 174 H CB -0.185 29.520 29.762 -0.096 0.000 1.371 174 H HN 0.283 nan 8.280 nan 0.000 0.491 175 I N -0.546 119.926 120.570 -0.164 0.000 2.315 175 I HA -0.217 3.948 4.170 -0.009 0.000 0.248 175 I C 2.319 178.215 176.117 -0.367 0.000 1.117 175 I CA 1.096 62.100 61.300 -0.493 0.000 1.404 175 I CB -0.328 36.982 38.000 -1.150 0.000 1.071 175 I HN 0.221 nan 8.210 nan 0.000 0.419 176 S N 0.759 116.467 115.700 0.013 0.000 2.419 176 S HA -0.129 4.336 4.470 -0.009 0.000 0.235 176 S C 1.851 176.506 174.600 0.091 0.000 1.019 176 S CA 1.488 59.812 58.200 0.206 0.000 0.982 176 S CB -0.365 63.032 63.200 0.329 0.000 0.789 176 S HN 0.670 nan 8.310 nan 0.000 0.490 177 G N -0.904 107.893 108.800 -0.005 0.000 3.126 177 G HA2 0.503 4.458 3.960 -0.009 0.000 0.224 177 G HA3 0.503 4.458 3.960 -0.009 0.000 0.224 177 G C 0.722 175.649 174.900 0.044 0.000 1.142 177 G CA 0.386 45.491 45.100 0.008 0.000 0.759 177 G HN 0.701 nan 8.290 nan 0.000 0.550 178 G N -0.514 108.239 108.800 -0.077 0.000 2.261 178 G HA2 0.385 4.340 3.960 -0.009 0.000 0.228 178 G HA3 0.385 4.340 3.960 -0.009 0.000 0.228 178 G C 0.655 175.393 174.900 -0.271 0.000 2.090 178 G CA 0.733 45.778 45.100 -0.091 0.000 1.588 178 G HN 2.003 nan 8.290 nan 0.000 0.520 179 G N -0.216 108.422 108.800 -0.271 0.000 2.721 179 G HA2 0.354 4.309 3.960 -0.009 0.000 0.462 179 G HA3 0.354 4.309 3.960 -0.009 0.000 0.462 179 G C -0.443 174.410 174.900 -0.078 0.000 1.062 179 G CA 0.358 45.137 45.100 -0.534 0.000 1.233 179 G HN 1.739 nan 8.290 nan 0.000 0.545 180 F N 2.398 122.317 119.950 -0.051 0.000 2.404 180 F HA 0.783 5.306 4.527 -0.006 0.000 0.339 180 F C 0.776 176.620 175.800 0.074 0.000 1.105 180 F CA 0.916 58.858 58.000 -0.097 0.000 1.087 180 F CB 1.570 40.439 39.000 -0.217 0.000 1.143 180 F HN 0.663 nan 8.300 nan 0.000 0.491 181 G N 4.584 112.994 108.800 -0.649 0.000 2.870 181 G HA2 0.219 4.174 3.960 -0.009 0.000 0.299 181 G HA3 0.219 4.174 3.960 -0.009 0.000 0.299 181 G C -0.105 174.493 174.900 -0.504 0.000 1.324 181 G CA -0.776 44.127 45.100 -0.328 0.000 0.808 181 G HN 0.469 nan 8.290 nan 0.000 0.535 182 M N -0.068 119.333 119.600 -0.332 0.000 2.460 182 M HA 0.156 4.630 4.480 -0.009 0.000 0.263 182 M C 1.880 177.983 176.300 -0.327 0.000 1.071 182 M CA 1.205 56.297 55.300 -0.347 0.000 1.096 182 M CB -0.643 31.647 32.600 -0.518 0.000 1.408 182 M HN 0.401 nan 8.290 nan 0.000 0.463 183 M N -1.663 117.808 119.600 -0.215 0.000 2.404 183 M HA 0.085 4.560 4.480 -0.009 0.000 0.271 183 M C 1.457 177.712 176.300 -0.076 0.000 1.128 183 M CA -0.044 55.252 55.300 -0.007 0.000 0.982 183 M CB 0.139 32.894 32.600 0.259 0.000 1.445 183 M HN 0.003 nan 8.290 nan 0.000 0.495 184 S N 0.864 116.363 115.700 -0.335 0.000 2.423 184 S HA -0.015 4.449 4.470 -0.009 0.000 0.231 184 S C 1.802 176.254 174.600 -0.247 0.000 1.014 184 S CA 1.003 58.948 58.200 -0.425 0.000 0.965 184 S CB -0.105 62.492 63.200 -1.006 0.000 0.785 184 S HN 0.509 nan 8.310 nan 0.000 0.495 185 R N 0.695 121.103 120.500 -0.153 0.000 2.237 185 R HA 0.026 4.361 4.340 -0.009 0.000 0.219 185 R C 2.077 178.320 176.300 -0.095 0.000 1.080 185 R CA 0.931 57.005 56.100 -0.043 0.000 0.995 185 R CB -0.047 30.297 30.300 0.073 0.000 0.875 185 R HN 0.147 nan 8.270 nan 0.000 0.462 186 K N -0.616 119.677 120.400 -0.179 0.000 2.262 186 K HA 0.024 4.339 4.320 -0.009 0.000 0.200 186 K C 0.513 176.761 176.600 -0.586 0.000 1.058 186 K CA 0.989 56.983 56.287 -0.488 0.000 0.974 186 K CB 0.369 32.380 32.500 -0.814 0.000 0.910 186 K HN 0.003 nan 8.250 nan 0.000 0.484 187 Y N -0.230 119.976 120.300 -0.156 0.000 2.527 187 Y HA 0.403 4.948 4.550 -0.008 0.000 0.247 187 Y C 0.794 176.582 175.900 -0.186 0.000 1.138 187 Y CA -0.248 57.746 58.100 -0.177 0.000 1.228 187 Y CB 0.945 39.291 38.460 -0.191 0.000 1.252 187 Y HN 0.272 nan 8.280 nan 0.000 0.531 188 G N 0.867 109.619 108.800 -0.080 0.000 2.562 188 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.250 188 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.250 188 G C -0.404 174.382 174.900 -0.190 0.000 1.269 188 G CA -0.359 44.668 45.100 -0.122 0.000 0.919 188 G HN 0.142 nan 8.290 nan 0.000 0.574 189 L N 0.564 121.682 121.223 -0.175 0.000 2.456 189 L HA 0.551 4.886 4.340 -0.009 0.000 0.257 189 L C 2.309 179.043 176.870 -0.227 0.000 1.162 189 L CA -0.162 54.545 54.840 -0.223 0.000 0.808 189 L CB 0.805 42.719 42.059 -0.243 0.000 1.136 189 L HN 1.060 nan 8.230 nan 0.000 0.466 190 A N 1.597 124.268 122.820 -0.248 0.000 1.908 190 A HA -0.191 4.124 4.320 -0.009 0.000 0.218 190 A C 2.287 179.799 177.584 -0.119 0.000 1.181 190 A CA 1.997 53.899 52.037 -0.226 0.000 0.627 190 A CB -0.830 18.155 19.000 -0.025 0.000 0.818 190 A HN 0.910 nan 8.150 nan 0.000 0.445 191 A N -0.289 122.405 122.820 -0.209 0.000 2.019 191 A HA -0.145 4.170 4.320 -0.009 0.000 0.219 191 A C 1.562 179.081 177.584 -0.108 0.000 1.164 191 A CA 1.699 53.590 52.037 -0.244 0.000 0.644 191 A CB -0.508 18.329 19.000 -0.271 0.000 0.805 191 A HN 0.459 nan 8.150 nan 0.000 0.449 192 D N 0.180 120.572 120.400 -0.012 0.000 2.350 192 D HA -0.054 4.581 4.640 -0.009 0.000 0.216 192 D C 0.551 176.964 176.300 0.189 0.000 0.968 192 D CA 0.670 54.786 54.000 0.193 0.000 0.894 192 D CB -0.162 40.735 40.800 0.161 0.000 0.909 192 D HN 0.502 nan 8.370 nan 0.000 0.520 193 N N 0.086 118.839 118.700 0.088 0.000 2.291 193 N HA 0.063 4.798 4.740 -0.009 0.000 0.244 193 N C -0.574 175.030 175.510 0.156 0.000 1.216 193 N CA -0.034 53.098 53.050 0.136 0.000 0.879 193 N CB 2.207 40.765 38.487 0.119 0.000 1.167 193 N HN -0.076 nan 8.380 nan 0.000 0.515 194 V N 2.035 122.005 119.914 0.093 0.000 2.461 194 V HA 0.092 4.207 4.120 -0.009 0.000 0.275 194 V C 1.504 177.731 176.094 0.222 0.000 1.047 194 V CA -0.207 62.151 62.300 0.097 0.000 0.955 194 V CB 1.572 33.415 31.823 0.033 0.000 0.988 194 V HN 0.096 nan 8.190 nan 0.000 0.471 195 V N 0.140 120.159 119.914 0.174 0.000 3.621 195 V HA 0.469 4.584 4.120 -0.009 0.000 0.263 195 V C 0.337 176.499 176.094 0.114 0.000 1.272 195 V CA 0.551 62.952 62.300 0.168 0.000 1.080 195 V CB 0.604 32.439 31.823 0.022 0.000 0.816 195 V HN 0.768 nan 8.190 nan 0.000 0.451 196 D N -0.724 119.742 120.400 0.110 0.000 2.639 196 D HA 0.796 5.431 4.640 -0.009 0.000 0.271 196 D C -1.280 175.151 176.300 0.219 0.000 1.254 196 D CA 0.500 54.528 54.000 0.046 0.000 0.810 196 D CB 2.364 43.120 40.800 -0.074 0.000 1.351 196 D HN 0.560 nan 8.370 nan 0.000 0.427 197 A N 0.831 123.847 122.820 0.327 0.000 2.599 197 A HA 0.553 4.868 4.320 -0.009 0.000 0.294 197 A C -1.863 175.896 177.584 0.292 0.000 1.055 197 A CA -0.595 51.623 52.037 0.301 0.000 0.683 197 A CB 1.092 20.209 19.000 0.196 0.000 1.278 197 A HN 0.320 nan 8.150 nan 0.000 0.412 198 I N 2.058 122.762 120.570 0.223 0.000 2.328 198 I HA 0.412 4.577 4.170 -0.009 0.000 0.287 198 I C -0.678 175.456 176.117 0.028 0.000 1.012 198 I CA -0.361 61.031 61.300 0.154 0.000 1.195 198 I CB 0.852 39.007 38.000 0.258 0.000 1.350 198 I HN 0.602 nan 8.210 nan 0.000 0.464 199 L N 8.161 129.389 121.223 0.009 0.000 2.296 199 L HA 0.563 4.898 4.340 -0.009 0.000 0.286 199 L C -0.600 176.262 176.870 -0.013 0.000 1.023 199 L CA -0.189 54.627 54.840 -0.040 0.000 0.812 199 L CB 1.150 43.185 42.059 -0.039 0.000 1.223 199 L HN 0.228 nan 8.230 nan 0.000 0.421 200 I N 4.913 125.468 120.570 -0.024 0.000 2.297 200 I HA 0.263 4.428 4.170 -0.009 0.000 0.291 200 I C 0.004 176.125 176.117 0.007 0.000 1.033 200 I CA -0.537 60.764 61.300 0.002 0.000 1.253 200 I CB 0.543 38.556 38.000 0.022 0.000 1.396 200 I HN 0.667 nan 8.210 nan 0.000 0.476 201 D N 5.744 126.175 120.400 0.051 0.000 2.478 201 D HA 0.248 4.883 4.640 -0.009 0.000 0.274 201 D C 1.073 177.532 176.300 0.266 0.000 1.234 201 D CA -0.484 53.581 54.000 0.109 0.000 1.069 201 D CB 0.826 41.684 40.800 0.096 0.000 1.113 201 D HN 0.407 nan 8.370 nan 0.000 0.571 202 A N -0.374 122.657 122.820 0.351 0.000 2.070 202 A HA -0.162 4.153 4.320 -0.009 0.000 0.220 202 A C 1.507 179.175 177.584 0.140 0.000 1.159 202 A CA 1.012 53.235 52.037 0.310 0.000 0.656 202 A CB -0.662 18.463 19.000 0.209 0.000 0.800 202 A HN 0.535 nan 8.150 nan 0.000 0.453 203 N N -1.092 117.677 118.700 0.114 0.000 2.280 203 N HA 0.169 4.904 4.740 -0.009 0.000 0.192 203 N C 1.119 176.668 175.510 0.065 0.000 1.109 203 N CA 0.980 54.072 53.050 0.071 0.000 0.855 203 N CB 0.520 39.039 38.487 0.054 0.000 0.974 203 N HN 0.601 nan 8.380 nan 0.000 0.482 204 G N 0.136 108.986 108.800 0.084 0.000 2.157 204 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.248 204 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.248 204 G C 0.303 175.223 174.900 0.032 0.000 0.979 204 G CA 0.172 45.308 45.100 0.060 0.000 0.650 204 G HN 0.599 nan 8.290 nan 0.000 0.529 205 A N -0.054 122.788 122.820 0.037 0.000 2.498 205 A HA 0.596 4.911 4.320 -0.009 0.000 0.239 205 A C 0.582 178.169 177.584 0.005 0.000 1.068 205 A CA 0.376 52.424 52.037 0.018 0.000 0.766 205 A CB 0.180 19.196 19.000 0.027 0.000 1.003 205 A HN 0.859 nan 8.150 nan 0.000 0.497 206 I N 3.367 123.927 120.570 -0.017 0.000 2.310 206 I HA 0.219 4.384 4.170 -0.009 0.000 0.287 206 I C -0.826 175.281 176.117 -0.016 0.000 1.073 206 I CA 0.115 61.394 61.300 -0.035 0.000 1.216 206 I CB 0.314 38.266 38.000 -0.081 0.000 1.415 206 I HN 0.435 nan 8.210 nan 0.000 0.480 207 L N 5.929 127.155 121.223 0.005 0.000 2.313 207 L HA 0.452 4.787 4.340 -0.009 0.000 0.283 207 L C -0.145 176.751 176.870 0.043 0.000 1.013 207 L CA -0.916 53.936 54.840 0.021 0.000 0.816 207 L CB 1.193 43.269 42.059 0.029 0.000 1.236 207 L HN 0.506 nan 8.230 nan 0.000 0.419 208 D N 1.614 122.040 120.400 0.044 0.000 2.511 208 D HA 0.151 4.786 4.640 -0.009 0.000 0.276 208 D C 1.078 177.399 176.300 0.036 0.000 1.220 208 D CA -0.703 53.343 54.000 0.078 0.000 1.077 208 D CB 0.663 41.515 40.800 0.087 0.000 1.126 208 D HN 0.390 nan 8.370 nan 0.000 0.583 209 R N -0.812 119.670 120.500 -0.031 0.000 2.096 209 R HA -0.266 4.068 4.340 -0.009 0.000 0.240 209 R C 2.136 178.348 176.300 -0.147 0.000 1.139 209 R CA 2.007 57.966 56.100 -0.236 0.000 0.952 209 R CB -0.292 29.614 30.300 -0.657 0.000 0.854 209 R HN 0.669 nan 8.270 nan 0.000 0.436 210 Q N -0.567 119.172 119.800 -0.101 0.000 2.124 210 Q HA -0.147 4.188 4.340 -0.009 0.000 0.202 210 Q C 1.825 177.809 176.000 -0.025 0.000 0.977 210 Q CA 1.670 57.436 55.803 -0.061 0.000 0.850 210 Q CB -0.066 28.647 28.738 -0.042 0.000 0.901 210 Q HN 0.512 nan 8.270 nan 0.000 0.429 211 A N 1.082 123.897 122.820 -0.009 0.000 1.898 211 A HA -0.131 4.183 4.320 -0.009 0.000 0.214 211 A C 2.068 179.663 177.584 0.018 0.000 1.183 211 A CA 1.347 53.388 52.037 0.005 0.000 0.622 211 A CB -0.591 18.415 19.000 0.009 0.000 0.824 211 A HN 0.661 nan 8.150 nan 0.000 0.444 212 M N -1.943 117.676 119.600 0.031 0.000 2.419 212 M HA 0.356 4.830 4.480 -0.009 0.000 0.264 212 M C 1.009 177.343 176.300 0.056 0.000 1.082 212 M CA 1.043 56.374 55.300 0.053 0.000 1.119 212 M CB -0.551 32.097 32.600 0.079 0.000 1.398 212 M HN 0.801 nan 8.290 nan 0.000 0.453 213 G N 0.911 109.736 108.800 0.042 0.000 2.699 213 G HA2 -0.158 3.796 3.960 -0.009 0.000 0.686 213 G HA3 -0.158 3.796 3.960 -0.009 0.000 0.686 213 G C -0.207 174.744 174.900 0.085 0.000 1.301 213 G CA -0.208 44.917 45.100 0.042 0.000 0.816 213 G HN 0.373 nan 8.290 nan 0.000 0.595 214 E N -0.138 120.105 120.200 0.072 0.000 2.216 214 E HA -0.044 4.301 4.350 -0.009 0.000 0.192 214 E C 1.946 178.636 176.600 0.149 0.000 0.988 214 E CA 1.225 57.700 56.400 0.126 0.000 0.834 214 E CB -0.052 29.687 29.700 0.065 0.000 0.772 214 E HN 0.548 nan 8.360 nan 0.000 0.479 215 D N 0.282 120.728 120.400 0.077 0.000 2.097 215 D HA -0.099 4.536 4.640 -0.009 0.000 0.197 215 D C 2.074 178.451 176.300 0.128 0.000 0.984 215 D CA 0.739 54.780 54.000 0.069 0.000 0.826 215 D CB 0.018 40.825 40.800 0.011 0.000 0.973 215 D HN 0.008 nan 8.370 nan 0.000 0.460 216 V N 0.743 120.704 119.914 0.078 0.000 2.453 216 V HA -0.178 3.936 4.120 -0.009 0.000 0.247 216 V C 2.132 178.211 176.094 -0.026 0.000 1.048 216 V CA 0.937 63.233 62.300 -0.007 0.000 1.049 216 V CB -0.513 31.333 31.823 0.038 0.000 0.672 216 V HN 0.075 nan 8.190 nan 0.000 0.457 217 F N -0.127 119.801 119.950 -0.037 0.000 2.234 217 F HA -0.174 4.347 4.527 -0.010 0.000 0.299 217 F C 2.053 177.833 175.800 -0.032 0.000 1.087 217 F CA 1.392 59.374 58.000 -0.030 0.000 1.340 217 F CB -0.344 38.660 39.000 0.008 0.000 1.031 217 F HN 0.319 nan 8.300 nan 0.000 0.500 218 W N 0.999 122.174 121.300 -0.208 0.000 2.379 218 W HA -0.102 4.553 4.660 -0.008 0.000 0.307 218 W C 2.332 178.607 176.519 -0.407 0.000 1.200 218 W CA 2.607 59.764 57.345 -0.314 0.000 1.297 218 W CB -0.801 28.546 29.460 -0.189 0.000 1.140 218 W HN 0.023 nan 8.180 nan 0.000 0.507 219 A N 1.298 123.875 122.820 -0.405 0.000 1.908 219 A HA -0.213 4.102 4.320 -0.009 0.000 0.218 219 A C 2.091 178.992 177.584 -1.138 0.000 1.181 219 A CA 2.281 53.731 52.037 -0.979 0.000 0.627 219 A CB -1.543 16.729 19.000 -1.213 0.000 0.818 219 A HN 0.647 nan 8.150 nan 0.000 0.445 220 I N -3.346 116.696 120.570 -0.880 0.000 2.614 220 I HA -0.054 4.111 4.170 -0.009 0.000 0.258 220 I C 1.175 177.150 176.117 -0.237 0.000 1.189 220 I CA 0.862 61.834 61.300 -0.547 0.000 1.462 220 I CB -0.260 37.580 38.000 -0.266 0.000 1.092 220 I HN 0.059 nan 8.210 nan 0.000 0.442 221 R N 2.193 122.435 120.500 -0.430 0.000 4.779 221 R HA 0.283 4.618 4.340 -0.009 0.000 0.217 221 R C 0.688 176.793 176.300 -0.325 0.000 1.934 221 R CA 0.533 56.401 56.100 -0.386 0.000 1.623 221 R CB -0.030 29.953 30.300 -0.529 0.000 1.364 221 R HN 0.712 nan 8.270 nan 0.000 0.799 222 G N -1.070 107.621 108.800 -0.181 0.000 2.273 222 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.162 222 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.162 222 G C 0.824 175.816 174.900 0.153 0.000 1.006 222 G CA -0.311 44.788 45.100 -0.002 0.000 0.704 222 G HN 0.510 nan 8.290 nan 0.000 0.487 223 G N 0.269 109.054 108.800 -0.024 0.000 2.776 223 G HA2 0.535 4.489 3.960 -0.009 0.000 0.209 223 G HA3 0.535 4.489 3.960 -0.009 0.000 0.209 223 G C 1.167 176.385 174.900 0.531 0.000 1.145 223 G CA 1.535 46.683 45.100 0.081 0.000 0.791 223 G HN 2.008 nan 8.290 nan 0.000 0.530 224 G N -1.770 107.322 108.800 0.486 0.000 2.911 224 G HA2 0.443 4.397 3.960 -0.009 0.000 0.686 224 G HA3 0.443 4.397 3.960 -0.009 0.000 0.686 224 G C 0.193 175.326 174.900 0.389 0.000 1.136 224 G CA -0.374 44.970 45.100 0.408 0.000 0.764 224 G HN 0.930 nan 8.290 nan 0.000 0.626 225 G N -0.622 108.319 108.800 0.236 0.000 2.539 225 G HA2 0.674 4.628 3.960 -0.009 0.000 0.258 225 G HA3 0.674 4.628 3.960 -0.009 0.000 0.258 225 G C 1.451 176.451 174.900 0.167 0.000 1.202 225 G CA 1.258 46.479 45.100 0.202 0.000 0.851 225 G HN 2.532 nan 8.290 nan 0.000 0.556 226 G N -1.243 107.635 108.800 0.131 0.000 2.176 226 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.252 226 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.252 226 G C 0.586 175.545 174.900 0.097 0.000 1.024 226 G CA 0.574 45.772 45.100 0.163 0.000 0.755 226 G HN 1.255 nan 8.290 nan 0.000 0.507 227 V N -2.926 116.877 119.914 -0.183 0.000 3.350 227 V HA 0.232 4.346 4.120 -0.009 0.000 0.246 227 V C 1.825 177.510 176.094 -0.682 0.000 1.363 227 V CA 1.542 63.489 62.300 -0.589 0.000 1.162 227 V CB -0.275 30.877 31.823 -1.118 0.000 0.947 227 V HN 0.502 nan 8.190 nan 0.000 0.454 228 W N 0.746 121.969 121.300 -0.129 0.000 3.058 228 W HA 0.666 5.321 4.660 -0.009 0.000 0.306 228 W C 1.112 177.382 176.519 -0.415 0.000 1.188 228 W CA 0.615 57.858 57.345 -0.170 0.000 1.651 228 W CB 0.675 30.066 29.460 -0.114 0.000 1.051 228 W HN 0.345 nan 8.180 nan 0.000 0.592 229 G N 0.480 108.775 108.800 -0.841 0.000 2.302 229 G HA2 0.337 4.291 3.960 -0.009 0.000 0.276 229 G HA3 0.337 4.291 3.960 -0.009 0.000 0.276 229 G C -1.681 172.664 174.900 -0.925 0.000 1.316 229 G CA -0.639 43.542 45.100 -1.531 0.000 0.988 229 G HN 0.335 nan 8.290 nan 0.000 0.479 230 A N 0.173 122.702 122.820 -0.486 0.000 2.256 230 A HA 0.664 4.979 4.320 -0.009 0.000 0.317 230 A C 0.329 177.845 177.584 -0.113 0.000 1.318 230 A CA -0.563 51.375 52.037 -0.165 0.000 0.894 230 A CB 0.222 19.232 19.000 0.017 0.000 1.165 230 A HN 0.890 nan 8.150 nan 0.000 0.525 231 I N 3.789 124.269 120.570 -0.151 0.000 2.662 231 I HA -0.115 4.050 4.170 -0.009 0.000 0.285 231 I C 1.099 177.119 176.117 -0.162 0.000 1.161 231 I CA 0.694 61.825 61.300 -0.281 0.000 1.415 231 I CB -0.206 37.448 38.000 -0.577 0.000 1.385 231 I HN 0.918 nan 8.210 nan 0.000 0.552 232 Y N 7.489 127.662 120.300 -0.211 0.000 2.269 232 Y HA 0.375 4.920 4.550 -0.008 0.000 0.294 232 Y C 0.732 176.557 175.900 -0.125 0.000 1.120 232 Y CA 0.681 58.703 58.100 -0.129 0.000 1.159 232 Y CB 0.467 38.870 38.460 -0.095 0.000 1.024 232 Y HN 0.585 nan 8.280 nan 0.000 0.532 233 A N -1.635 120.914 122.820 -0.451 0.000 2.604 233 A HA 0.498 4.813 4.320 -0.009 0.000 0.295 233 A C -2.134 175.353 177.584 -0.162 0.000 1.067 233 A CA -0.662 51.151 52.037 -0.374 0.000 0.683 233 A CB 0.001 18.768 19.000 -0.389 0.000 1.281 233 A HN 0.308 nan 8.150 nan 0.000 0.407 234 W N 1.049 122.392 121.300 0.072 0.000 2.520 234 W HA 0.641 5.295 4.660 -0.010 0.000 0.323 234 W C 0.388 176.737 176.519 -0.283 0.000 1.062 234 W CA -0.410 56.910 57.345 -0.041 0.000 1.215 234 W CB 1.750 31.155 29.460 -0.092 0.000 1.340 234 W HN 0.666 nan 8.180 nan 0.000 0.516 235 K N 5.265 125.434 120.400 -0.384 0.000 2.293 235 K HA 0.481 4.796 4.320 -0.009 0.000 0.267 235 K C -0.635 175.735 176.600 -0.383 0.000 1.010 235 K CA -0.430 55.323 56.287 -0.891 0.000 0.875 235 K CB 0.395 31.901 32.500 -1.657 0.000 1.106 235 K HN 0.623 nan 8.250 nan 0.000 0.450 236 I N 0.264 120.616 120.570 -0.363 0.000 2.693 236 I HA 0.536 4.700 4.170 -0.009 0.000 0.303 236 I C -0.853 175.134 176.117 -0.216 0.000 1.025 236 I CA -1.237 59.901 61.300 -0.270 0.000 1.086 236 I CB 1.754 39.406 38.000 -0.580 0.000 1.268 236 I HN 0.298 nan 8.210 nan 0.000 0.440 237 K N 5.109 125.470 120.400 -0.066 0.000 2.276 237 K HA 0.497 4.812 4.320 -0.009 0.000 0.285 237 K C -0.968 175.617 176.600 -0.025 0.000 1.062 237 K CA -0.287 55.968 56.287 -0.053 0.000 0.918 237 K CB 0.545 33.035 32.500 -0.017 0.000 1.055 237 K HN 0.695 nan 8.250 nan 0.000 0.477 238 L N 5.475 126.639 121.223 -0.099 0.000 2.417 238 L HA 0.312 4.647 4.340 -0.009 0.000 0.268 238 L C -0.101 176.661 176.870 -0.181 0.000 1.158 238 L CA -0.535 54.237 54.840 -0.113 0.000 0.819 238 L CB 0.348 42.319 42.059 -0.148 0.000 1.112 238 L HN 0.488 nan 8.230 nan 0.000 0.458 239 L N 3.214 124.261 121.223 -0.294 0.000 2.342 239 L HA 0.510 4.845 4.340 -0.009 0.000 0.271 239 L C -2.355 174.285 176.870 -0.383 0.000 1.008 239 L CA -2.184 52.365 54.840 -0.485 0.000 0.818 239 L CB 1.809 43.254 42.059 -1.023 0.000 1.296 239 L HN 0.314 nan 8.230 nan 0.000 0.427 240 P HA 0.119 nan 4.420 nan 0.000 0.268 240 P C -1.101 176.198 177.300 -0.002 0.000 1.204 240 P CA -0.153 62.889 63.100 -0.097 0.000 0.768 240 P CB 0.858 32.543 31.700 -0.025 0.000 0.842 241 V N 1.042 120.944 119.914 -0.021 0.000 2.925 241 V HA 0.698 4.813 4.120 -0.009 0.000 0.311 241 V C -2.804 173.330 176.094 0.068 0.000 1.104 241 V CA -3.121 59.236 62.300 0.094 0.000 0.954 241 V CB 1.720 33.524 31.823 -0.032 0.000 1.022 241 V HN 0.234 nan 8.190 nan 0.000 0.427 242 P HA 0.299 nan 4.420 nan 0.000 0.272 242 P C 0.583 177.904 177.300 0.034 0.000 1.223 242 P CA -0.098 63.026 63.100 0.040 0.000 0.784 242 P CB 0.636 32.342 31.700 0.010 0.000 0.923 243 E N 0.331 120.542 120.200 0.018 0.000 2.204 243 E HA -0.113 4.231 4.350 -0.009 0.000 0.195 243 E C 0.060 176.672 176.600 0.020 0.000 0.990 243 E CA 1.135 57.548 56.400 0.022 0.000 0.821 243 E CB 0.109 29.816 29.700 0.011 0.000 0.750 243 E HN 0.314 nan 8.360 nan 0.000 0.477 244 K N 0.748 121.148 120.400 0.001 0.000 2.471 244 K HA 0.299 4.614 4.320 -0.009 0.000 0.252 244 K C -0.350 176.212 176.600 -0.064 0.000 0.938 244 K CA -0.517 55.759 56.287 -0.019 0.000 0.796 244 K CB 2.211 34.700 32.500 -0.018 0.000 1.161 244 K HN -0.091 nan 8.250 nan 0.000 0.425 245 V N -1.134 118.718 119.914 -0.104 0.000 3.103 245 V HA 0.722 4.837 4.120 -0.009 0.000 0.318 245 V C -0.192 175.769 176.094 -0.222 0.000 1.114 245 V CA -0.630 61.512 62.300 -0.264 0.000 1.020 245 V CB 1.950 33.514 31.823 -0.431 0.000 1.085 245 V HN 0.633 nan 8.190 nan 0.000 0.446 246 T N 2.136 116.522 114.554 -0.279 0.000 2.807 246 T HA 0.742 5.087 4.350 -0.009 0.000 0.279 246 T C -0.343 174.287 174.700 -0.115 0.000 0.993 246 T CA -0.304 61.756 62.100 -0.067 0.000 0.970 246 T CB 1.247 70.217 68.868 0.170 0.000 0.950 246 T HN 1.366 nan 8.240 nan 0.000 0.441 247 V N 0.634 120.522 119.914 -0.044 0.000 3.102 247 V HA 1.010 5.125 4.120 -0.009 0.000 0.312 247 V C -1.311 174.793 176.094 0.016 0.000 1.135 247 V CA -1.499 60.763 62.300 -0.063 0.000 1.022 247 V CB 1.756 33.586 31.823 0.012 0.000 1.056 247 V HN 0.842 nan 8.190 nan 0.000 0.436 248 F N -0.554 119.392 119.950 -0.007 0.000 2.631 248 F HA 0.873 5.395 4.527 -0.008 0.000 0.308 248 F C -0.602 175.206 175.800 0.012 0.000 1.097 248 F CA -1.257 56.702 58.000 -0.068 0.000 0.952 248 F CB 2.156 40.944 39.000 -0.352 0.000 1.307 248 F HN 0.766 nan 8.300 nan 0.000 0.450 249 R N 2.860 123.528 120.500 0.279 0.000 2.576 249 R HA 0.675 5.010 4.340 -0.009 0.000 0.283 249 R C -2.478 173.873 176.300 0.086 0.000 1.493 249 R CA -0.422 55.741 56.100 0.106 0.000 1.170 249 R CB 1.565 31.827 30.300 -0.063 0.000 1.189 249 R HN 0.749 nan 8.270 nan 0.000 0.542 250 V N 3.210 123.177 119.914 0.088 0.000 2.409 250 V HA 0.361 4.476 4.120 -0.009 0.000 0.291 250 V C -0.013 176.075 176.094 -0.011 0.000 1.020 250 V CA -0.632 61.669 62.300 0.002 0.000 0.848 250 V CB 2.040 33.813 31.823 -0.085 0.000 0.990 250 V HN 0.619 nan 8.190 nan 0.000 0.430 251 T N 5.856 120.403 114.554 -0.012 0.000 2.733 251 T HA 0.330 4.675 4.350 -0.009 0.000 0.294 251 T C -0.058 174.648 174.700 0.011 0.000 0.956 251 T CA -0.620 61.493 62.100 0.022 0.000 0.987 251 T CB 0.342 69.218 68.868 0.014 0.000 0.920 251 T HN 0.398 nan 8.240 nan 0.000 0.470 252 K N 4.094 124.504 120.400 0.016 0.000 2.248 252 K HA 0.281 4.596 4.320 -0.009 0.000 0.281 252 K C -0.170 176.459 176.600 0.047 0.000 1.054 252 K CA -0.562 55.724 56.287 -0.001 0.000 0.903 252 K CB 0.728 33.202 32.500 -0.042 0.000 1.077 252 K HN 0.438 nan 8.250 nan 0.000 0.474 253 N N 2.880 121.603 118.700 0.039 0.000 2.527 253 N HA 0.195 4.930 4.740 -0.009 0.000 0.236 253 N C -0.042 175.489 175.510 0.035 0.000 0.999 253 N CA -0.206 52.880 53.050 0.061 0.000 0.935 253 N CB 1.260 39.775 38.487 0.048 0.000 1.132 253 N HN 0.365 nan 8.380 nan 0.000 0.511 254 V N -1.224 118.710 119.914 0.033 0.000 3.105 254 V HA 0.943 5.058 4.120 -0.009 0.000 0.311 254 V C 0.012 176.114 176.094 0.014 0.000 1.287 254 V CA -1.161 61.149 62.300 0.017 0.000 1.066 254 V CB 1.170 32.997 31.823 0.006 0.000 1.105 254 V HN 0.445 nan 8.190 nan 0.000 0.462 255 A N -0.135 122.692 122.820 0.012 0.000 2.252 255 A HA 0.707 5.022 4.320 -0.009 0.000 0.305 255 A C 0.966 178.546 177.584 -0.007 0.000 1.097 255 A CA -0.066 51.975 52.037 0.007 0.000 0.849 255 A CB 0.568 19.580 19.000 0.020 0.000 1.142 255 A HN 1.298 nan 8.150 nan 0.000 0.499 256 I N -0.842 119.709 120.570 -0.032 0.000 2.361 256 I HA -0.193 3.971 4.170 -0.009 0.000 0.251 256 I C 1.803 177.913 176.117 -0.011 0.000 1.133 256 I CA 2.360 63.604 61.300 -0.093 0.000 1.413 256 I CB -0.101 37.755 38.000 -0.240 0.000 1.073 256 I HN 0.944 nan 8.210 nan 0.000 0.424 257 D N 0.587 121.031 120.400 0.074 0.000 2.097 257 D HA -0.312 4.323 4.640 -0.009 0.000 0.195 257 D C 2.146 178.508 176.300 0.104 0.000 0.989 257 D CA 1.770 55.856 54.000 0.143 0.000 0.827 257 D CB -0.085 40.791 40.800 0.125 0.000 0.966 257 D HN 0.477 nan 8.370 nan 0.000 0.456 258 E N -0.650 119.590 120.200 0.067 0.000 2.072 258 E HA -0.104 4.241 4.350 -0.009 0.000 0.190 258 E C 2.034 178.664 176.600 0.050 0.000 0.982 258 E CA 0.772 57.208 56.400 0.060 0.000 0.803 258 E CB -0.190 29.535 29.700 0.042 0.000 0.755 258 E HN 0.325 nan 8.360 nan 0.000 0.453 259 A N 0.387 123.218 122.820 0.019 0.000 1.940 259 A HA -0.176 4.138 4.320 -0.009 0.000 0.219 259 A C 2.358 179.940 177.584 -0.003 0.000 1.176 259 A CA 2.036 54.063 52.037 -0.016 0.000 0.631 259 A CB -0.948 18.018 19.000 -0.058 0.000 0.814 259 A HN 0.323 nan 8.150 nan 0.000 0.446 260 T N -0.120 114.464 114.554 0.051 0.000 2.746 260 T HA -0.098 4.247 4.350 -0.009 0.000 0.267 260 T C 2.269 177.050 174.700 0.134 0.000 1.039 260 T CA 1.654 63.828 62.100 0.124 0.000 1.142 260 T CB -0.289 68.729 68.868 0.251 0.000 0.866 260 T HN 0.487 nan 8.240 nan 0.000 0.444 261 S N 1.267 117.049 115.700 0.136 0.000 2.368 261 S HA 0.033 4.497 4.470 -0.009 0.000 0.225 261 S C 2.035 176.755 174.600 0.199 0.000 1.030 261 S CA 0.848 59.148 58.200 0.166 0.000 0.999 261 S CB -0.459 62.825 63.200 0.141 0.000 0.844 261 S HN 0.340 nan 8.310 nan 0.000 0.459 262 L N 0.982 122.305 121.223 0.167 0.000 2.017 262 L HA -0.109 4.226 4.340 -0.009 0.000 0.208 262 L C 2.288 179.298 176.870 0.232 0.000 1.073 262 L CA 1.164 56.159 54.840 0.259 0.000 0.745 262 L CB -0.551 41.584 42.059 0.127 0.000 0.894 262 L HN 0.291 nan 8.230 nan 0.000 0.432 263 L N -1.251 119.939 121.223 -0.056 0.000 2.093 263 L HA -0.254 4.081 4.340 -0.009 0.000 0.208 263 L C 2.727 179.319 176.870 -0.463 0.000 1.085 263 L CA 1.129 55.711 54.840 -0.430 0.000 0.755 263 L CB -0.819 40.644 42.059 -0.993 0.000 0.904 263 L HN 0.417 nan 8.230 nan 0.000 0.435 264 H N 0.848 119.762 119.070 -0.260 0.000 2.387 264 H HA -0.207 4.344 4.556 -0.009 0.000 0.299 264 H C 2.260 177.696 175.328 0.180 0.000 1.090 264 H CA 1.904 58.009 56.048 0.096 0.000 1.332 264 H CB 0.368 30.279 29.762 0.248 0.000 1.386 264 H HN 0.252 nan 8.280 nan 0.000 0.516 265 K N -0.062 120.431 120.400 0.155 0.000 2.116 265 K HA -0.147 4.168 4.320 -0.009 0.000 0.203 265 K C 2.298 178.815 176.600 -0.139 0.000 1.052 265 K CA 1.067 57.376 56.287 0.036 0.000 0.952 265 K CB -0.431 32.020 32.500 -0.081 0.000 0.729 265 K HN 0.274 nan 8.250 nan 0.000 0.446 266 W N 2.871 124.058 121.300 -0.187 0.000 2.305 266 W HA -0.338 4.316 4.660 -0.010 0.000 0.308 266 W C 1.980 178.448 176.519 -0.085 0.000 1.226 266 W CA 2.611 59.925 57.345 -0.052 0.000 1.253 266 W CB -0.380 29.163 29.460 0.138 0.000 1.146 266 W HN 0.313 nan 8.180 nan 0.000 0.507 267 Q N -1.401 118.177 119.800 -0.370 0.000 2.181 267 Q HA -0.239 4.096 4.340 -0.009 0.000 0.205 267 Q C 1.896 177.422 176.000 -0.790 0.000 0.980 267 Q CA 1.991 57.296 55.803 -0.830 0.000 0.862 267 Q CB -1.252 27.236 28.738 -0.418 0.000 0.905 267 Q HN 0.396 nan 8.270 nan 0.000 0.429 268 F N 0.688 120.413 119.950 -0.375 0.000 2.219 268 F HA -0.010 4.512 4.527 -0.009 0.000 0.294 268 F C 2.349 177.968 175.800 -0.302 0.000 1.086 268 F CA 0.447 58.271 58.000 -0.294 0.000 1.330 268 F CB -0.495 38.358 39.000 -0.245 0.000 1.047 268 F HN -0.123 nan 8.300 nan 0.000 0.495 269 V N 0.300 120.099 119.914 -0.191 0.000 2.287 269 V HA -0.329 3.786 4.120 -0.009 0.000 0.248 269 V C 2.600 178.596 176.094 -0.162 0.000 1.053 269 V CA 1.918 64.112 62.300 -0.178 0.000 1.027 269 V CB -1.384 30.317 31.823 -0.203 0.000 0.646 269 V HN 0.354 nan 8.190 nan 0.000 0.447 270 A N -0.540 122.043 122.820 -0.395 0.000 1.858 270 A HA -0.268 4.047 4.320 -0.009 0.000 0.216 270 A C 2.331 179.827 177.584 -0.147 0.000 1.190 270 A CA 1.962 53.804 52.037 -0.326 0.000 0.617 270 A CB -0.556 17.927 19.000 -0.862 0.000 0.827 270 A HN 0.593 nan 8.150 nan 0.000 0.443 271 E N -0.319 119.756 120.200 -0.208 0.000 2.150 271 E HA -0.182 4.163 4.350 -0.009 0.000 0.193 271 E C 1.717 178.312 176.600 -0.008 0.000 0.985 271 E CA 1.212 57.574 56.400 -0.064 0.000 0.814 271 E CB -0.054 29.595 29.700 -0.086 0.000 0.752 271 E HN 0.760 nan 8.360 nan 0.000 0.466 272 E N 0.108 120.290 120.200 -0.030 0.000 2.318 272 E HA 0.061 4.406 4.350 -0.009 0.000 0.193 272 E C 0.351 176.944 176.600 -0.012 0.000 0.998 272 E CA -0.272 56.122 56.400 -0.012 0.000 0.859 272 E CB 0.234 29.923 29.700 -0.019 0.000 0.812 272 E HN 0.208 nan 8.360 nan 0.000 0.492 273 L N 2.466 123.685 121.223 -0.007 0.000 2.529 273 L HA -0.077 4.258 4.340 -0.009 0.000 0.287 273 L C 0.746 177.663 176.870 0.079 0.000 1.241 273 L CA 0.378 55.218 54.840 0.000 0.000 0.857 273 L CB 0.244 42.354 42.059 0.085 0.000 1.113 273 L HN 0.119 nan 8.230 nan 0.000 0.504 274 E N 1.604 121.866 120.200 0.103 0.000 2.422 274 E HA -0.100 4.244 4.350 -0.009 0.000 0.260 274 E C 0.872 177.626 176.600 0.257 0.000 1.108 274 E CA 0.135 56.645 56.400 0.182 0.000 0.943 274 E CB 0.468 30.307 29.700 0.233 0.000 0.961 274 E HN 0.652 nan 8.360 nan 0.000 0.443 275 E N 1.161 121.441 120.200 0.133 0.000 2.333 275 E HA -0.222 4.122 4.350 -0.009 0.000 0.198 275 E C 0.367 177.013 176.600 0.076 0.000 1.007 275 E CA 1.009 57.444 56.400 0.058 0.000 0.845 275 E CB 0.100 29.752 29.700 -0.079 0.000 0.766 275 E HN 0.342 nan 8.360 nan 0.000 0.507 276 D N -0.300 120.187 120.400 0.146 0.000 2.349 276 D HA 0.113 4.748 4.640 -0.009 0.000 0.224 276 D C -0.714 175.693 176.300 0.178 0.000 1.029 276 D CA 0.425 54.499 54.000 0.123 0.000 0.879 276 D CB 0.048 40.828 40.800 -0.034 0.000 0.906 276 D HN 0.133 nan 8.370 nan 0.000 0.528 277 F N -0.581 119.612 119.950 0.405 0.000 2.563 277 F HA 0.425 4.948 4.527 -0.006 0.000 0.316 277 F C 0.325 176.352 175.800 0.379 0.000 1.076 277 F CA -0.707 57.539 58.000 0.410 0.000 0.921 277 F CB 2.265 41.396 39.000 0.218 0.000 1.209 277 F HN -0.495 nan 8.300 nan 0.000 0.462 278 T N 3.452 118.370 114.554 0.607 0.000 2.991 278 T HA 0.525 4.870 4.350 -0.009 0.000 0.303 278 T C -1.813 173.158 174.700 0.451 0.000 1.015 278 T CA -0.432 61.936 62.100 0.447 0.000 1.007 278 T CB 1.607 70.655 68.868 0.301 0.000 1.034 278 T HN 0.405 nan 8.240 nan 0.000 0.446 279 L N 3.261 124.762 121.223 0.464 0.000 2.372 279 L HA 0.762 5.096 4.340 -0.009 0.000 0.273 279 L C -0.634 176.601 176.870 0.609 0.000 0.989 279 L CA 0.074 55.205 54.840 0.485 0.000 0.841 279 L CB 1.387 43.839 42.059 0.654 0.000 1.225 279 L HN 0.631 nan 8.230 nan 0.000 0.414 280 S N 2.862 118.782 115.700 0.367 0.000 2.648 280 S HA 0.900 5.365 4.470 -0.009 0.000 0.305 280 S C -1.006 173.595 174.600 0.001 0.000 1.094 280 S CA -0.663 57.713 58.200 0.294 0.000 0.983 280 S CB 2.250 65.557 63.200 0.179 0.000 1.101 280 S HN 0.372 nan 8.310 nan 0.000 0.514 281 V N 1.715 121.500 119.914 -0.215 0.000 2.789 281 V HA 0.561 4.676 4.120 -0.009 0.000 0.311 281 V C -0.935 175.031 176.094 -0.214 0.000 1.073 281 V CA -0.642 61.455 62.300 -0.339 0.000 0.921 281 V CB 1.781 33.174 31.823 -0.716 0.000 1.009 281 V HN 0.745 nan 8.190 nan 0.000 0.426 282 L N 2.794 123.935 121.223 -0.137 0.000 2.341 282 L HA 0.959 5.294 4.340 -0.009 0.000 0.278 282 L C 0.196 176.958 176.870 -0.179 0.000 1.005 282 L CA 0.026 54.843 54.840 -0.037 0.000 0.818 282 L CB 1.832 43.934 42.059 0.072 0.000 1.259 282 L HN 0.860 nan 8.230 nan 0.000 0.418 283 G N 1.888 110.476 108.800 -0.354 0.000 2.659 283 G HA2 0.759 4.714 3.960 -0.009 0.000 0.296 283 G HA3 0.759 4.714 3.960 -0.009 0.000 0.296 283 G C -1.192 173.064 174.900 -1.074 0.000 1.369 283 G CA -0.203 44.406 45.100 -0.819 0.000 0.937 283 G HN 0.908 nan 8.290 nan 0.000 0.485 284 G N -1.324 106.439 108.800 -1.728 0.000 2.548 284 G HA2 0.990 4.944 3.960 -0.009 0.000 0.301 284 G HA3 0.990 4.944 3.960 -0.009 0.000 0.301 284 G C -1.081 173.368 174.900 -0.751 0.000 1.349 284 G CA 0.338 44.864 45.100 -0.957 0.000 0.792 284 G HN 1.932 nan 8.290 nan 0.000 0.481 285 A N -0.833 121.931 122.820 -0.093 0.000 2.564 285 A HA 0.800 5.115 4.320 -0.009 0.000 0.291 285 A C -2.277 175.388 177.584 0.134 0.000 1.102 285 A CA -0.172 51.888 52.037 0.038 0.000 0.660 285 A CB 2.120 21.096 19.000 -0.040 0.000 1.283 285 A HN 1.086 nan 8.150 nan 0.000 0.430 286 D N 0.074 120.536 120.400 0.103 0.000 2.312 286 D HA 0.403 5.038 4.640 -0.009 0.000 0.229 286 D C 0.174 176.504 176.300 0.050 0.000 1.337 286 D CA 0.425 54.472 54.000 0.077 0.000 0.964 286 D CB 0.122 40.976 40.800 0.090 0.000 1.456 286 D HN 0.691 nan 8.370 nan 0.000 0.547 287 E N 1.060 121.280 120.200 0.034 0.000 3.229 287 E HA -0.355 3.990 4.350 -0.009 0.000 0.354 287 E C 0.523 177.133 176.600 0.017 0.000 1.487 287 E CA 1.303 57.717 56.400 0.024 0.000 1.617 287 E CB -0.456 29.258 29.700 0.024 0.000 1.768 287 E HN 0.307 nan 8.360 nan 0.000 0.497 288 K N 1.126 121.537 120.400 0.019 0.000 2.283 288 K HA -0.028 4.287 4.320 -0.009 0.000 0.202 288 K C 0.584 177.195 176.600 0.019 0.000 1.048 288 K CA 1.049 57.345 56.287 0.015 0.000 0.948 288 K CB -0.016 32.495 32.500 0.018 0.000 0.742 288 K HN 0.184 nan 8.250 nan 0.000 0.458 289 Q N 0.823 120.645 119.800 0.036 0.000 2.349 289 Q HA 0.253 4.588 4.340 -0.009 0.000 0.254 289 Q C -1.112 174.935 176.000 0.078 0.000 0.980 289 Q CA -0.442 55.396 55.803 0.059 0.000 0.924 289 Q CB 1.618 30.400 28.738 0.073 0.000 1.209 289 Q HN -0.109 nan 8.270 nan 0.000 0.445 290 V N 4.235 124.180 119.914 0.050 0.000 2.483 290 V HA 0.475 4.590 4.120 -0.009 0.000 0.295 290 V C -0.441 175.698 176.094 0.075 0.000 1.035 290 V CA -0.830 61.471 62.300 0.001 0.000 0.896 290 V CB 0.984 32.766 31.823 -0.068 0.000 0.986 290 V HN 0.710 nan 8.190 nan 0.000 0.447 291 W N 5.055 126.339 121.300 -0.028 0.000 2.656 291 W HA 0.812 5.466 4.660 -0.009 0.000 0.327 291 W C -2.074 174.414 176.519 -0.052 0.000 1.041 291 W CA -1.285 56.033 57.345 -0.044 0.000 1.229 291 W CB 1.190 30.620 29.460 -0.050 0.000 1.397 291 W HN 0.354 nan 8.180 nan 0.000 0.479 292 L N 4.230 125.500 121.223 0.078 0.000 2.372 292 L HA 0.310 4.644 4.340 -0.009 0.000 0.274 292 L C -0.049 176.862 176.870 0.068 0.000 0.988 292 L CA -0.525 54.281 54.840 -0.056 0.000 0.833 292 L CB 2.208 44.188 42.059 -0.132 0.000 1.236 292 L HN 0.339 nan 8.230 nan 0.000 0.410 293 T N 4.454 119.080 114.554 0.122 0.000 2.738 293 T HA 0.416 4.761 4.350 -0.009 0.000 0.298 293 T C 0.237 174.926 174.700 -0.019 0.000 0.962 293 T CA -0.500 61.651 62.100 0.084 0.000 0.972 293 T CB 0.484 69.431 68.868 0.132 0.000 0.928 293 T HN 0.257 nan 8.240 nan 0.000 0.474 294 M N 4.651 124.245 119.600 -0.010 0.000 2.120 294 M HA 0.356 4.831 4.480 -0.009 0.000 0.354 294 M C -0.459 175.862 176.300 0.035 0.000 1.287 294 M CA -0.458 54.855 55.300 0.021 0.000 1.103 294 M CB 0.144 32.784 32.600 0.067 0.000 1.623 294 M HN 0.413 nan 8.290 nan 0.000 0.471 295 L N 2.981 124.164 121.223 -0.067 0.000 2.298 295 L HA 0.740 5.075 4.340 -0.009 0.000 0.284 295 L C 0.628 177.275 176.870 -0.372 0.000 1.013 295 L CA -0.583 54.132 54.840 -0.208 0.000 0.824 295 L CB 1.573 43.518 42.059 -0.191 0.000 1.221 295 L HN 0.810 nan 8.230 nan 0.000 0.418 296 G N 2.253 110.465 108.800 -0.981 0.000 2.448 296 G HA2 0.682 4.637 3.960 -0.009 0.000 0.324 296 G HA3 0.682 4.637 3.960 -0.009 0.000 0.324 296 G C -1.873 172.765 174.900 -0.437 0.000 1.203 296 G CA -0.331 44.074 45.100 -1.158 0.000 0.954 296 G HN 0.350 nan 8.290 nan 0.000 0.480 297 F N 1.394 121.259 119.950 -0.142 0.000 2.581 297 F HA 0.645 5.165 4.527 -0.013 0.000 0.311 297 F C -1.146 174.737 175.800 0.139 0.000 1.113 297 F CA -0.889 57.090 58.000 -0.035 0.000 0.935 297 F CB 2.488 41.439 39.000 -0.083 0.000 1.232 297 F HN 0.651 nan 8.300 nan 0.000 0.445 298 H N 4.747 123.381 119.070 -0.727 0.000 2.856 298 H HA 0.375 4.927 4.556 -0.007 0.000 0.355 298 H C -1.542 173.299 175.328 -0.813 0.000 1.079 298 H CA -1.113 54.578 56.048 -0.596 0.000 1.240 298 H CB 1.000 30.567 29.762 -0.326 0.000 1.701 298 H HN 0.505 nan 8.280 nan 0.000 0.527 299 F N 4.937 124.296 119.950 -0.985 0.000 2.651 299 F HA 0.441 4.961 4.527 -0.011 0.000 0.367 299 F C 1.265 176.500 175.800 -0.942 0.000 1.225 299 F CA 1.385 58.960 58.000 -0.708 0.000 1.310 299 F CB -0.250 38.545 39.000 -0.342 0.000 1.724 299 F HN 0.773 nan 8.300 nan 0.000 0.662 300 G N 0.083 108.429 108.800 -0.756 0.000 2.333 300 G HA2 0.289 4.244 3.960 -0.009 0.000 0.288 300 G HA3 0.289 4.244 3.960 -0.009 0.000 0.288 300 G C -1.357 173.499 174.900 -0.073 0.000 1.286 300 G CA -1.190 43.680 45.100 -0.384 0.000 0.865 300 G HN 0.103 nan 8.290 nan 0.000 0.506 301 L N 0.627 121.898 121.223 0.080 0.000 2.454 301 L HA 0.359 4.693 4.340 -0.009 0.000 0.256 301 L C 2.224 179.183 176.870 0.149 0.000 1.136 301 L CA -0.478 54.416 54.840 0.088 0.000 0.804 301 L CB 1.127 43.217 42.059 0.052 0.000 1.181 301 L HN 0.944 nan 8.230 nan 0.000 0.469 302 K N -0.953 119.499 120.400 0.087 0.000 2.211 302 K HA -0.116 4.199 4.320 -0.009 0.000 0.203 302 K C 1.546 178.100 176.600 -0.077 0.000 1.050 302 K CA 1.575 57.891 56.287 0.049 0.000 0.945 302 K CB -0.437 32.095 32.500 0.052 0.000 0.732 302 K HN 0.824 nan 8.250 nan 0.000 0.451 303 T N -0.331 114.203 114.554 -0.033 0.000 2.674 303 T HA -0.118 4.227 4.350 -0.009 0.000 0.265 303 T C 2.141 176.811 174.700 -0.050 0.000 1.039 303 T CA 1.383 63.449 62.100 -0.056 0.000 1.150 303 T CB -0.789 68.068 68.868 -0.018 0.000 0.864 303 T HN 0.039 nan 8.240 nan 0.000 0.427 304 V N 2.295 122.216 119.914 0.012 0.000 2.358 304 V HA -0.020 4.095 4.120 -0.009 0.000 0.246 304 V C 3.273 179.351 176.094 -0.026 0.000 1.047 304 V CA 1.466 63.778 62.300 0.021 0.000 1.035 304 V CB -1.476 30.419 31.823 0.119 0.000 0.658 304 V HN 0.707 nan 8.190 nan 0.000 0.452 305 A N 0.017 122.828 122.820 -0.014 0.000 1.865 305 A HA -0.297 4.017 4.320 -0.009 0.000 0.217 305 A C 2.352 180.038 177.584 0.169 0.000 1.191 305 A CA 2.389 54.529 52.037 0.172 0.000 0.623 305 A CB -0.512 18.729 19.000 0.402 0.000 0.826 305 A HN 0.517 nan 8.150 nan 0.000 0.444 306 K N -0.493 119.737 120.400 -0.284 0.000 2.097 306 K HA -0.107 4.208 4.320 -0.009 0.000 0.205 306 K C 2.326 178.867 176.600 -0.098 0.000 1.050 306 K CA 1.416 57.425 56.287 -0.462 0.000 0.938 306 K CB -0.204 31.792 32.500 -0.840 0.000 0.718 306 K HN 0.434 nan 8.250 nan 0.000 0.442 307 S N -0.224 115.414 115.700 -0.104 0.000 2.368 307 S HA -0.135 4.330 4.470 -0.009 0.000 0.225 307 S C 1.743 176.287 174.600 -0.093 0.000 1.030 307 S CA 2.033 60.190 58.200 -0.072 0.000 0.999 307 S CB -0.430 62.731 63.200 -0.065 0.000 0.844 307 S HN 0.447 nan 8.310 nan 0.000 0.459 308 T N 1.102 115.549 114.554 -0.178 0.000 2.708 308 T HA 0.010 4.355 4.350 -0.009 0.000 0.266 308 T C 1.263 175.753 174.700 -0.350 0.000 1.037 308 T CA 1.570 63.422 62.100 -0.414 0.000 1.146 308 T CB -0.443 67.871 68.868 -0.923 0.000 0.865 308 T HN 0.471 nan 8.240 nan 0.000 0.435 309 F N 1.444 121.404 119.950 0.016 0.000 2.367 309 F HA 0.086 4.607 4.527 -0.010 0.000 0.298 309 F C 2.200 178.060 175.800 0.101 0.000 1.094 309 F CA 0.224 58.296 58.000 0.120 0.000 1.409 309 F CB -0.445 38.697 39.000 0.237 0.000 1.064 309 F HN 0.051 nan 8.300 nan 0.000 0.528 310 D N 0.213 120.733 120.400 0.200 0.000 2.123 310 D HA -0.166 4.469 4.640 -0.009 0.000 0.196 310 D C 2.280 178.631 176.300 0.086 0.000 0.992 310 D CA 1.067 55.137 54.000 0.117 0.000 0.833 310 D CB -0.439 40.392 40.800 0.052 0.000 0.954 310 D HN 0.201 nan 8.370 nan 0.000 0.455 311 L N 0.048 121.293 121.223 0.035 0.000 2.023 311 L HA -0.014 4.320 4.340 -0.009 0.000 0.205 311 L C 2.079 178.964 176.870 0.024 0.000 1.073 311 L CA 1.413 56.255 54.840 0.004 0.000 0.745 311 L CB -0.364 41.663 42.059 -0.054 0.000 0.900 311 L HN -0.015 nan 8.230 nan 0.000 0.435 312 L N -2.210 119.027 121.223 0.024 0.000 2.249 312 L HA 0.012 4.347 4.340 -0.009 0.000 0.207 312 L C 0.737 177.702 176.870 0.158 0.000 1.090 312 L CA 0.605 55.461 54.840 0.027 0.000 0.802 312 L CB 0.052 42.072 42.059 -0.064 0.000 0.947 312 L HN 0.170 nan 8.230 nan 0.000 0.453 313 F N 1.075 121.111 119.950 0.142 0.000 2.566 313 F HA 0.254 4.776 4.527 -0.009 0.000 0.352 313 F C -1.738 174.142 175.800 0.132 0.000 1.534 313 F CA -1.614 56.489 58.000 0.171 0.000 1.097 313 F CB 1.196 40.363 39.000 0.279 0.000 1.488 313 F HN -0.141 nan 8.300 nan 0.000 0.562 314 P HA -0.164 nan 4.420 nan 0.000 0.222 314 P C 0.786 178.161 177.300 0.126 0.000 1.147 314 P CA 1.266 64.471 63.100 0.175 0.000 0.790 314 P CB 0.306 32.084 31.700 0.129 0.000 0.780 315 E N -0.060 120.273 120.200 0.221 0.000 2.268 315 E HA -0.066 4.279 4.350 -0.009 0.000 0.195 315 E C 2.041 178.595 176.600 -0.075 0.000 0.995 315 E CA 0.574 57.053 56.400 0.132 0.000 0.836 315 E CB -0.937 28.943 29.700 0.300 0.000 0.763 315 E HN 0.281 nan 8.360 nan 0.000 0.491 316 L N -0.641 120.404 121.223 -0.297 0.000 2.275 316 L HA -0.028 4.307 4.340 -0.009 0.000 0.215 316 L C 1.392 178.118 176.870 -0.239 0.000 1.119 316 L CA 0.688 55.270 54.840 -0.430 0.000 0.790 316 L CB -0.598 41.077 42.059 -0.640 0.000 0.919 316 L HN 0.375 nan 8.230 nan 0.000 0.443 317 G N 0.894 109.609 108.800 -0.140 0.000 2.249 317 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.273 317 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.273 317 G C 0.182 175.011 174.900 -0.118 0.000 1.036 317 G CA -0.119 44.926 45.100 -0.091 0.000 0.824 317 G HN 0.254 nan 8.290 nan 0.000 0.504 318 L N -0.157 120.968 121.223 -0.164 0.000 2.416 318 L HA 0.469 4.803 4.340 -0.009 0.000 0.272 318 L C 1.282 178.136 176.870 -0.026 0.000 1.161 318 L CA -0.512 54.205 54.840 -0.204 0.000 0.845 318 L CB 0.820 42.631 42.059 -0.413 0.000 1.119 318 L HN 0.235 nan 8.230 nan 0.000 0.464 319 V N -0.091 119.814 119.914 -0.015 0.000 3.193 319 V HA 0.344 4.459 4.120 -0.009 0.000 0.320 319 V C 0.937 177.129 176.094 0.164 0.000 1.112 319 V CA -0.718 61.617 62.300 0.058 0.000 1.026 319 V CB 1.486 33.319 31.823 0.016 0.000 1.128 319 V HN 0.788 nan 8.190 nan 0.000 0.452 320 E N 0.845 121.122 120.200 0.128 0.000 2.085 320 E HA -0.198 4.147 4.350 -0.009 0.000 0.194 320 E C 1.792 178.501 176.600 0.182 0.000 0.994 320 E CA 1.786 58.275 56.400 0.148 0.000 0.801 320 E CB -0.048 29.683 29.700 0.053 0.000 0.743 320 E HN 0.919 nan 8.360 nan 0.000 0.453 321 E N 1.087 121.346 120.200 0.099 0.000 2.409 321 E HA -0.163 4.181 4.350 -0.009 0.000 0.198 321 E C 0.921 177.554 176.600 0.056 0.000 1.024 321 E CA 0.701 57.141 56.400 0.068 0.000 0.861 321 E CB -0.080 29.640 29.700 0.033 0.000 0.788 321 E HN 0.258 nan 8.360 nan 0.000 0.521 322 D N 0.470 120.892 120.400 0.037 0.000 2.194 322 D HA -0.057 4.578 4.640 -0.009 0.000 0.204 322 D C -0.041 176.215 176.300 -0.074 0.000 0.964 322 D CA 0.581 54.531 54.000 -0.082 0.000 0.846 322 D CB -0.162 40.466 40.800 -0.288 0.000 0.962 322 D HN 0.252 nan 8.370 nan 0.000 0.490 323 Y N 0.677 121.001 120.300 0.040 0.000 2.436 323 Y HA 0.255 4.799 4.550 -0.010 0.000 0.336 323 Y C 0.486 176.412 175.900 0.043 0.000 1.049 323 Y CA -0.229 57.934 58.100 0.105 0.000 1.294 323 Y CB 0.551 39.074 38.460 0.106 0.000 1.179 323 Y HN -0.271 nan 8.280 nan 0.000 0.520 324 L N 4.502 125.795 121.223 0.116 0.000 2.325 324 L HA 0.434 4.769 4.340 -0.009 0.000 0.281 324 L C -0.388 176.464 176.870 -0.029 0.000 1.004 324 L CA -0.721 54.107 54.840 -0.020 0.000 0.823 324 L CB 1.572 43.508 42.059 -0.204 0.000 1.236 324 L HN 0.568 nan 8.230 nan 0.000 0.415 325 E N 5.699 125.888 120.200 -0.018 0.000 2.200 325 E HA 0.611 4.955 4.350 -0.009 0.000 0.283 325 E C -0.506 176.060 176.600 -0.058 0.000 1.015 325 E CA -0.288 56.095 56.400 -0.028 0.000 0.819 325 E CB 1.701 31.400 29.700 -0.002 0.000 1.081 325 E HN 0.528 nan 8.360 nan 0.000 0.397 326 M N -0.787 118.774 119.600 -0.066 0.000 2.880 326 M HA 0.422 4.897 4.480 -0.009 0.000 0.269 326 M C -0.574 175.710 176.300 -0.027 0.000 1.248 326 M CA -1.103 54.163 55.300 -0.057 0.000 0.821 326 M CB 1.485 34.028 32.600 -0.095 0.000 1.650 326 M HN 0.333 nan 8.290 nan 0.000 0.479 327 S N -0.040 115.658 115.700 -0.004 0.000 2.600 327 S HA 0.160 4.624 4.470 -0.009 0.000 0.265 327 S C 0.308 174.954 174.600 0.076 0.000 1.325 327 S CA -0.104 58.122 58.200 0.043 0.000 1.002 327 S CB 0.672 63.899 63.200 0.045 0.000 0.921 327 S HN 0.982 nan 8.310 nan 0.000 0.554 328 W N 2.347 123.620 121.300 -0.046 0.000 2.335 328 W HA 0.029 4.674 4.660 -0.026 0.000 0.311 328 W C 2.132 178.598 176.519 -0.088 0.000 1.213 328 W CA 1.886 59.194 57.345 -0.061 0.000 1.274 328 W CB -1.094 28.288 29.460 -0.129 0.000 1.148 328 W HN 0.856 nan 8.180 nan 0.000 0.498 329 G N 0.210 108.901 108.800 -0.181 0.000 2.476 329 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.218 329 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.218 329 G C 1.316 176.040 174.900 -0.293 0.000 1.164 329 G CA 1.317 46.161 45.100 -0.427 0.000 0.768 329 G HN 0.458 nan 8.290 nan 0.000 0.560 330 E N 0.476 120.601 120.200 -0.124 0.000 2.106 330 E HA -0.118 4.227 4.350 -0.009 0.000 0.192 330 E C 2.932 179.520 176.600 -0.020 0.000 0.984 330 E CA 1.248 57.617 56.400 -0.051 0.000 0.806 330 E CB -0.090 29.592 29.700 -0.031 0.000 0.750 330 E HN 0.595 nan 8.360 nan 0.000 0.458 331 S N 0.220 115.899 115.700 -0.035 0.000 2.383 331 S HA -0.136 4.328 4.470 -0.009 0.000 0.227 331 S C 1.803 176.470 174.600 0.112 0.000 1.026 331 S CA 0.672 58.926 58.200 0.090 0.000 0.981 331 S CB -0.339 62.981 63.200 0.200 0.000 0.818 331 S HN 0.108 nan 8.310 nan 0.000 0.472 332 F N 2.371 122.064 119.950 -0.428 0.000 2.259 332 F HA 0.371 4.897 4.527 -0.002 0.000 0.298 332 F C 2.783 178.428 175.800 -0.259 0.000 1.088 332 F CA -0.146 57.561 58.000 -0.489 0.000 1.358 332 F CB -1.069 37.326 39.000 -1.008 0.000 1.040 332 F HN 0.327 nan 8.300 nan 0.000 0.505 333 A N -1.136 121.671 122.820 -0.022 0.000 1.930 333 A HA -0.235 4.080 4.320 -0.009 0.000 0.217 333 A C 2.096 179.691 177.584 0.018 0.000 1.175 333 A CA 1.387 53.431 52.037 0.012 0.000 0.627 333 A CB -1.363 17.660 19.000 0.037 0.000 0.815 333 A HN 0.445 nan 8.150 nan 0.000 0.443 334 Y N 0.539 120.793 120.300 -0.077 0.000 2.163 334 Y HA -0.106 4.438 4.550 -0.009 0.000 0.288 334 Y C 1.924 177.750 175.900 -0.123 0.000 1.136 334 Y CA 1.781 59.834 58.100 -0.078 0.000 1.147 334 Y CB -0.293 38.132 38.460 -0.057 0.000 0.987 334 Y HN 0.192 nan 8.280 nan 0.000 0.509 335 L N -0.214 120.929 121.223 -0.133 0.000 2.191 335 L HA -0.173 4.162 4.340 -0.009 0.000 0.212 335 L C 2.467 179.120 176.870 -0.362 0.000 1.103 335 L CA 1.036 55.697 54.840 -0.298 0.000 0.769 335 L CB -0.777 41.115 42.059 -0.277 0.000 0.908 335 L HN 0.347 nan 8.230 nan 0.000 0.438 336 A N -0.401 122.286 122.820 -0.221 0.000 2.238 336 A HA 0.247 4.562 4.320 -0.009 0.000 0.208 336 A C 1.750 179.134 177.584 -0.334 0.000 1.177 336 A CA 0.726 52.703 52.037 -0.099 0.000 0.804 336 A CB -0.477 18.541 19.000 0.029 0.000 0.823 336 A HN 0.515 nan 8.150 nan 0.000 0.482 337 G N -1.076 107.500 108.800 -0.372 0.000 2.147 337 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.244 337 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.244 337 G C 0.095 174.874 174.900 -0.201 0.000 1.005 337 G CA 0.396 45.287 45.100 -0.348 0.000 0.713 337 G HN 0.442 nan 8.290 nan 0.000 0.515 338 L N -0.176 120.958 121.223 -0.147 0.000 2.439 338 L HA 0.351 4.685 4.340 -0.009 0.000 0.261 338 L C 1.721 178.617 176.870 0.044 0.000 1.153 338 L CA -0.857 53.975 54.840 -0.014 0.000 0.808 338 L CB 0.475 42.531 42.059 -0.004 0.000 1.126 338 L HN 0.032 nan 8.230 nan 0.000 0.460 339 E N 0.442 120.689 120.200 0.078 0.000 2.112 339 E HA -0.026 4.319 4.350 -0.009 0.000 0.190 339 E C 0.522 177.169 176.600 0.078 0.000 0.979 339 E CA 1.075 57.522 56.400 0.078 0.000 0.814 339 E CB 0.188 29.932 29.700 0.073 0.000 0.762 339 E HN 0.826 nan 8.360 nan 0.000 0.460 340 T N -3.843 110.756 114.554 0.075 0.000 2.816 340 T HA 0.329 4.674 4.350 -0.009 0.000 0.299 340 T C 1.058 175.811 174.700 0.088 0.000 1.230 340 T CA -0.617 61.530 62.100 0.078 0.000 1.007 340 T CB 1.444 70.357 68.868 0.075 0.000 1.289 340 T HN -0.240 nan 8.240 nan 0.000 0.508 341 V N 1.285 121.258 119.914 0.098 0.000 2.407 341 V HA -0.141 3.973 4.120 -0.009 0.000 0.248 341 V C 2.912 179.148 176.094 0.237 0.000 1.055 341 V CA 2.479 64.859 62.300 0.135 0.000 1.049 341 V CB -1.097 30.786 31.823 0.100 0.000 0.662 341 V HN 1.014 nan 8.190 nan 0.000 0.455 342 S N -0.703 115.128 115.700 0.218 0.000 2.387 342 S HA -0.308 4.157 4.470 -0.009 0.000 0.230 342 S C 1.935 176.550 174.600 0.025 0.000 1.035 342 S CA 1.553 59.862 58.200 0.183 0.000 1.014 342 S CB -0.337 62.936 63.200 0.121 0.000 0.836 342 S HN 0.667 nan 8.310 nan 0.000 0.466 343 Q N 0.152 119.984 119.800 0.053 0.000 2.364 343 Q HA 0.046 4.381 4.340 -0.009 0.000 0.207 343 Q C 1.884 177.892 176.000 0.013 0.000 0.970 343 Q CA 0.542 56.360 55.803 0.026 0.000 0.888 343 Q CB -0.279 28.490 28.738 0.053 0.000 0.951 343 Q HN 0.524 nan 8.270 nan 0.000 0.469 344 L N 0.246 121.502 121.223 0.055 0.000 2.131 344 L HA -0.175 4.160 4.340 -0.009 0.000 0.210 344 L C 1.743 178.600 176.870 -0.022 0.000 1.092 344 L CA 0.699 55.585 54.840 0.076 0.000 0.759 344 L CB -0.217 41.967 42.059 0.208 0.000 0.903 344 L HN 0.189 nan 8.230 nan 0.000 0.435 345 N N -0.042 118.550 118.700 -0.181 0.000 2.383 345 N HA -0.069 4.666 4.740 -0.009 0.000 0.192 345 N C 0.141 175.515 175.510 -0.228 0.000 1.141 345 N CA 0.118 52.966 53.050 -0.337 0.000 0.851 345 N CB -0.120 37.825 38.487 -0.904 0.000 0.976 345 N HN 0.084 nan 8.380 nan 0.000 0.465 346 N N 0.588 119.202 118.700 -0.142 0.000 2.609 346 N HA 0.097 4.832 4.740 -0.009 0.000 0.234 346 N C 0.903 176.340 175.510 -0.122 0.000 1.001 346 N CA -0.355 52.634 53.050 -0.102 0.000 0.926 346 N CB 0.428 38.896 38.487 -0.031 0.000 1.130 346 N HN 0.223 nan 8.380 nan 0.000 0.510 347 R N 1.872 122.214 120.500 -0.263 0.000 2.189 347 R HA 0.007 4.342 4.340 -0.009 0.000 0.223 347 R C 0.081 176.175 176.300 -0.344 0.000 1.092 347 R CA 1.205 57.079 56.100 -0.377 0.000 0.989 347 R CB -0.260 29.679 30.300 -0.602 0.000 0.876 347 R HN 0.245 nan 8.270 nan 0.000 0.457 348 F N 1.265 121.227 119.950 0.020 0.000 2.660 348 F HA 0.334 4.857 4.527 -0.007 0.000 0.302 348 F C 0.649 176.469 175.800 0.033 0.000 1.103 348 F CA -1.042 56.974 58.000 0.027 0.000 1.340 348 F CB 0.065 39.076 39.000 0.019 0.000 1.048 348 F HN -0.067 nan 8.300 nan 0.000 0.551 349 L N 2.397 123.710 121.223 0.149 0.000 2.410 349 L HA 0.179 4.514 4.340 -0.009 0.000 0.273 349 L C -0.013 176.946 176.870 0.148 0.000 1.144 349 L CA -0.164 54.754 54.840 0.130 0.000 0.863 349 L CB 0.245 42.362 42.059 0.097 0.000 1.140 349 L HN -0.108 nan 8.230 nan 0.000 0.463 350 K N 6.364 126.847 120.400 0.138 0.000 2.347 350 K HA 0.105 4.419 4.320 -0.009 0.000 0.262 350 K C 0.166 176.858 176.600 0.152 0.000 1.052 350 K CA -0.177 56.191 56.287 0.136 0.000 0.946 350 K CB 1.301 33.852 32.500 0.084 0.000 1.220 350 K HN 0.530 nan 8.250 nan 0.000 0.450 351 F N 1.723 121.701 119.950 0.045 0.000 2.049 351 F HA -0.082 4.440 4.527 -0.008 0.000 0.288 351 F C 0.733 176.545 175.800 0.020 0.000 1.141 351 F CA 1.079 59.100 58.000 0.035 0.000 1.165 351 F CB 0.406 39.442 39.000 0.059 0.000 1.012 351 F HN 0.399 nan 8.300 nan 0.000 0.475 352 D N 0.773 121.285 120.400 0.188 0.000 2.349 352 D HA 0.109 4.744 4.640 -0.009 0.000 0.232 352 D C -0.964 175.368 176.300 0.055 0.000 1.071 352 D CA -0.102 53.926 54.000 0.047 0.000 0.832 352 D CB 0.986 41.862 40.800 0.126 0.000 1.086 352 D HN 0.333 nan 8.370 nan 0.000 0.504 353 E N 3.788 123.988 120.200 0.000 0.000 2.663 353 E HA 0.188 4.532 4.350 -0.009 0.000 0.240 353 E C -0.374 176.215 176.600 -0.020 0.000 1.227 353 E CA -0.388 56.017 56.400 0.008 0.000 1.528 353 E CB 0.220 29.918 29.700 -0.004 0.000 1.472 353 E HN 0.289 nan 8.360 nan 0.000 0.433 354 R N 0.098 120.588 120.500 -0.018 0.000 2.664 354 R HA 0.566 4.900 4.340 -0.009 0.000 0.286 354 R C -0.481 175.719 176.300 -0.166 0.000 0.967 354 R CA -0.787 55.250 56.100 -0.106 0.000 0.933 354 R CB 1.821 32.063 30.300 -0.097 0.000 1.146 354 R HN 0.150 nan 8.270 nan 0.000 0.468 355 A N 2.936 125.460 122.820 -0.493 0.000 2.462 355 A HA 0.417 4.731 4.320 -0.009 0.000 0.243 355 A C -0.410 176.581 177.584 -0.988 0.000 1.076 355 A CA 0.178 51.745 52.037 -0.783 0.000 0.773 355 A CB -0.147 18.225 19.000 -1.046 0.000 1.010 355 A HN 0.638 nan 8.150 nan 0.000 0.493 356 F N -0.118 119.390 119.950 -0.736 0.000 2.662 356 F HA 0.854 5.376 4.527 -0.008 0.000 0.312 356 F C -0.867 174.811 175.800 -0.203 0.000 1.113 356 F CA -1.365 56.347 58.000 -0.479 0.000 0.951 356 F CB 1.726 40.592 39.000 -0.223 0.000 1.344 356 F HN 0.502 nan 8.300 nan 0.000 0.462 357 K N 0.952 121.472 120.400 0.200 0.000 2.501 357 K HA 0.653 4.968 4.320 -0.009 0.000 0.252 357 K C -1.675 175.074 176.600 0.247 0.000 0.934 357 K CA -0.219 56.177 56.287 0.183 0.000 0.797 357 K CB 2.161 34.806 32.500 0.241 0.000 1.270 357 K HN 1.049 nan 8.250 nan 0.000 0.431 358 T N 2.353 117.013 114.554 0.177 0.000 2.903 358 T HA 0.678 5.023 4.350 -0.009 0.000 0.299 358 T C -1.472 173.393 174.700 0.275 0.000 1.093 358 T CA -0.663 61.545 62.100 0.181 0.000 1.002 358 T CB 0.774 69.660 68.868 0.030 0.000 1.127 358 T HN 0.605 nan 8.240 nan 0.000 0.488 359 K N 1.505 122.109 120.400 0.340 0.000 2.444 359 K HA 0.842 5.157 4.320 -0.009 0.000 0.252 359 K C -1.607 175.178 176.600 0.307 0.000 0.993 359 K CA -1.000 55.475 56.287 0.312 0.000 0.847 359 K CB 2.656 35.208 32.500 0.086 0.000 1.340 359 K HN 0.382 nan 8.250 nan 0.000 0.446 360 V N 0.671 120.711 119.914 0.209 0.000 3.007 360 V HA 0.472 4.587 4.120 -0.009 0.000 0.311 360 V C -1.760 174.451 176.094 0.194 0.000 1.120 360 V CA -0.518 61.764 62.300 -0.031 0.000 0.980 360 V CB 2.268 33.809 31.823 -0.469 0.000 1.033 360 V HN 0.733 nan 8.190 nan 0.000 0.429 361 D N 3.356 123.785 120.400 0.049 0.000 2.601 361 D HA 0.537 5.172 4.640 -0.009 0.000 0.230 361 D C -1.382 174.845 176.300 -0.120 0.000 1.106 361 D CA -0.269 53.755 54.000 0.039 0.000 0.873 361 D CB 2.302 43.160 40.800 0.098 0.000 1.515 361 D HN 0.268 nan 8.370 nan 0.000 0.468 362 L N 1.203 122.313 121.223 -0.188 0.000 2.334 362 L HA 0.520 4.855 4.340 -0.009 0.000 0.273 362 L C 0.731 177.450 176.870 -0.250 0.000 1.013 362 L CA -0.565 54.080 54.840 -0.325 0.000 0.816 362 L CB 1.461 43.209 42.059 -0.519 0.000 1.278 362 L HN 0.504 nan 8.230 nan 0.000 0.431 363 T N -1.589 112.810 114.554 -0.259 0.000 2.912 363 T HA 0.587 4.932 4.350 -0.009 0.000 0.288 363 T C 0.359 174.962 174.700 -0.163 0.000 1.030 363 T CA -0.687 61.308 62.100 -0.175 0.000 1.020 363 T CB 2.621 71.406 68.868 -0.137 0.000 1.056 363 T HN 0.624 nan 8.240 nan 0.000 0.480 364 K N 0.083 120.420 120.400 -0.105 0.000 2.435 364 K HA 0.244 4.559 4.320 -0.009 0.000 0.199 364 K C -0.117 176.457 176.600 -0.044 0.000 1.153 364 K CA 0.063 56.308 56.287 -0.070 0.000 0.974 364 K CB 0.725 33.196 32.500 -0.049 0.000 0.997 364 K HN 0.636 nan 8.250 nan 0.000 0.547 365 E N 1.034 121.209 120.200 -0.042 0.000 2.277 365 E HA 0.283 4.628 4.350 -0.009 0.000 0.266 365 E C -2.798 173.782 176.600 -0.033 0.000 0.901 365 E CA -2.446 53.944 56.400 -0.016 0.000 0.782 365 E CB 1.254 30.957 29.700 0.004 0.000 1.228 365 E HN -0.190 nan 8.360 nan 0.000 0.424 366 P HA -0.030 nan 4.420 nan 0.000 0.265 366 P C -0.770 176.503 177.300 -0.044 0.000 1.187 366 P CA 0.212 63.269 63.100 -0.071 0.000 0.766 366 P CB 0.386 32.130 31.700 0.072 0.000 0.820 367 L N 5.566 126.723 121.223 -0.109 0.000 2.367 367 L HA 0.268 4.603 4.340 -0.009 0.000 0.275 367 L C -1.671 175.185 176.870 -0.024 0.000 1.129 367 L CA -1.932 52.810 54.840 -0.164 0.000 0.839 367 L CB 0.193 41.998 42.059 -0.424 0.000 1.133 367 L HN 0.247 nan 8.230 nan 0.000 0.453 368 P HA -0.013 nan 4.420 nan 0.000 0.271 368 P C 0.501 177.800 177.300 -0.002 0.000 1.218 368 P CA -0.217 62.874 63.100 -0.014 0.000 0.780 368 P CB 1.259 32.870 31.700 -0.148 0.000 0.901 369 S N 2.770 118.474 115.700 0.007 0.000 2.387 369 S HA -0.215 4.250 4.470 -0.009 0.000 0.230 369 S C 1.614 176.263 174.600 0.083 0.000 1.035 369 S CA 1.931 60.142 58.200 0.018 0.000 1.014 369 S CB -0.763 62.272 63.200 -0.275 0.000 0.836 369 S HN 0.629 nan 8.310 nan 0.000 0.466 370 K N 0.565 120.940 120.400 -0.042 0.000 2.280 370 K HA 0.101 4.415 4.320 -0.009 0.000 0.202 370 K C 2.124 178.727 176.600 0.006 0.000 1.047 370 K CA 1.148 57.435 56.287 -0.001 0.000 0.942 370 K CB -0.499 31.979 32.500 -0.037 0.000 0.739 370 K HN 0.361 nan 8.250 nan 0.000 0.457 371 A N 1.411 124.023 122.820 -0.347 0.000 1.873 371 A HA -0.037 4.278 4.320 -0.009 0.000 0.215 371 A C 1.815 179.381 177.584 -0.030 0.000 1.186 371 A CA 0.978 52.710 52.037 -0.508 0.000 0.616 371 A CB -0.705 17.628 19.000 -1.112 0.000 0.823 371 A HN 0.301 nan 8.150 nan 0.000 0.442 372 F N -1.718 118.282 119.950 0.084 0.000 2.171 372 F HA -0.113 4.409 4.527 -0.009 0.000 0.300 372 F C 2.180 178.063 175.800 0.137 0.000 1.090 372 F CA 1.196 59.272 58.000 0.127 0.000 1.293 372 F CB -0.991 38.087 39.000 0.130 0.000 1.013 372 F HN 0.405 nan 8.300 nan 0.000 0.486 373 Y N 0.602 121.036 120.300 0.223 0.000 2.097 373 Y HA -0.158 4.387 4.550 -0.009 0.000 0.282 373 Y C 2.599 178.543 175.900 0.073 0.000 1.152 373 Y CA 1.728 59.904 58.100 0.127 0.000 1.136 373 Y CB -0.873 37.638 38.460 0.085 0.000 0.975 373 Y HN 0.019 nan 8.280 nan 0.000 0.498 374 G N 0.062 109.034 108.800 0.287 0.000 2.418 374 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.217 374 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.217 374 G C 1.701 176.460 174.900 -0.235 0.000 1.158 374 G CA 1.110 46.151 45.100 -0.098 0.000 0.771 374 G HN 0.441 nan 8.290 nan 0.000 0.545 375 L N -0.204 121.069 121.223 0.083 0.000 2.012 375 L HA -0.050 4.284 4.340 -0.009 0.000 0.210 375 L C 2.961 179.873 176.870 0.069 0.000 1.073 375 L CA 0.844 55.758 54.840 0.123 0.000 0.748 375 L CB -0.344 41.877 42.059 0.270 0.000 0.891 375 L HN 0.217 nan 8.230 nan 0.000 0.431 376 L N -0.782 120.458 121.223 0.028 0.000 2.083 376 L HA -0.219 4.116 4.340 -0.009 0.000 0.209 376 L C 2.500 179.319 176.870 -0.084 0.000 1.083 376 L CA 1.182 55.993 54.840 -0.048 0.000 0.752 376 L CB -0.475 41.509 42.059 -0.125 0.000 0.899 376 L HN 0.302 nan 8.230 nan 0.000 0.433 377 E N 0.068 120.179 120.200 -0.148 0.000 2.058 377 E HA -0.236 4.109 4.350 -0.009 0.000 0.194 377 E C 2.364 178.965 176.600 0.003 0.000 0.997 377 E CA 1.227 57.560 56.400 -0.111 0.000 0.801 377 E CB 0.015 29.647 29.700 -0.112 0.000 0.746 377 E HN 0.401 nan 8.360 nan 0.000 0.450 378 R N 0.207 120.720 120.500 0.022 0.000 2.092 378 R HA -0.065 4.270 4.340 -0.009 0.000 0.231 378 R C 2.427 179.026 176.300 0.500 0.000 1.119 378 R CA 0.725 56.949 56.100 0.207 0.000 0.970 378 R CB -0.159 30.141 30.300 -0.000 0.000 0.864 378 R HN 0.156 nan 8.270 nan 0.000 0.440 379 L N 0.467 121.908 121.223 0.363 0.000 2.093 379 L HA -0.163 4.172 4.340 -0.009 0.000 0.208 379 L C 2.524 179.466 176.870 0.119 0.000 1.085 379 L CA 1.447 56.468 54.840 0.302 0.000 0.755 379 L CB -0.488 41.680 42.059 0.181 0.000 0.904 379 L HN 0.291 nan 8.230 nan 0.000 0.435 380 S N -0.390 115.356 115.700 0.077 0.000 2.442 380 S HA -0.173 4.292 4.470 -0.009 0.000 0.236 380 S C 1.781 176.409 174.600 0.045 0.000 1.007 380 S CA 0.871 59.094 58.200 0.040 0.000 0.965 380 S CB -0.235 62.969 63.200 0.006 0.000 0.773 380 S HN 0.427 nan 8.310 nan 0.000 0.504 381 K N 0.255 120.701 120.400 0.076 0.000 2.379 381 K HA 0.220 4.535 4.320 -0.009 0.000 0.194 381 K C 0.207 176.797 176.600 -0.017 0.000 1.031 381 K CA 0.458 56.782 56.287 0.061 0.000 1.037 381 K CB 0.237 32.811 32.500 0.123 0.000 0.824 381 K HN 0.309 nan 8.250 nan 0.000 0.516 382 E N 0.574 120.702 120.200 -0.121 0.000 2.761 382 E HA 0.168 4.513 4.350 -0.009 0.000 0.266 382 E C -2.510 173.938 176.600 -0.254 0.000 1.097 382 E CA -2.363 53.827 56.400 -0.349 0.000 0.773 382 E CB 1.181 30.200 29.700 -1.136 0.000 1.453 382 E HN -0.200 nan 8.360 nan 0.000 0.388 383 P HA 0.004 nan 4.420 nan 0.000 0.228 383 P C 0.146 177.465 177.300 0.031 0.000 1.151 383 P CA 0.703 63.819 63.100 0.027 0.000 0.770 383 P CB 0.325 32.055 31.700 0.050 0.000 0.786 384 N N -1.102 117.566 118.700 -0.054 0.000 2.412 384 N HA 0.068 4.803 4.740 -0.009 0.000 0.184 384 N C 1.001 176.490 175.510 -0.035 0.000 1.101 384 N CA 0.319 53.324 53.050 -0.075 0.000 0.881 384 N CB -0.180 38.127 38.487 -0.299 0.000 0.969 384 N HN 0.079 nan 8.380 nan 0.000 0.459 385 G N -0.241 108.452 108.800 -0.178 0.000 2.412 385 G HA2 0.576 4.531 3.960 -0.009 0.000 0.318 385 G HA3 0.576 4.531 3.960 -0.009 0.000 0.318 385 G C -0.737 174.343 174.900 0.299 0.000 1.146 385 G CA -0.493 44.523 45.100 -0.140 0.000 0.882 385 G HN 0.175 nan 8.290 nan 0.000 0.501 386 F N -0.437 119.634 119.950 0.202 0.000 2.741 386 F HA 0.742 5.264 4.527 -0.009 0.000 0.313 386 F C -0.851 175.060 175.800 0.186 0.000 1.153 386 F CA -1.706 56.388 58.000 0.157 0.000 0.931 386 F CB 1.308 40.415 39.000 0.178 0.000 1.335 386 F HN 0.626 nan 8.300 nan 0.000 0.460 387 I N 0.327 121.008 120.570 0.185 0.000 2.846 387 I HA 0.994 5.159 4.170 -0.009 0.000 0.307 387 I C -1.144 175.024 176.117 0.085 0.000 1.053 387 I CA -1.339 59.998 61.300 0.062 0.000 1.050 387 I CB 2.085 40.122 38.000 0.062 0.000 1.239 387 I HN 0.986 nan 8.210 nan 0.000 0.439 388 A N 5.874 128.704 122.820 0.017 0.000 2.343 388 A HA 0.835 5.149 4.320 -0.009 0.000 0.308 388 A C -1.059 176.510 177.584 -0.024 0.000 1.092 388 A CA -0.570 51.489 52.037 0.037 0.000 0.751 388 A CB 1.267 20.356 19.000 0.149 0.000 1.203 388 A HN 0.728 nan 8.150 nan 0.000 0.452 389 L N 3.074 124.247 121.223 -0.082 0.000 2.356 389 L HA 0.525 4.860 4.340 -0.009 0.000 0.277 389 L C -0.583 176.417 176.870 0.216 0.000 0.996 389 L CA -0.690 54.112 54.840 -0.064 0.000 0.822 389 L CB 1.847 43.565 42.059 -0.569 0.000 1.256 389 L HN 0.646 nan 8.230 nan 0.000 0.413 390 N N 1.581 120.542 118.700 0.435 0.000 2.258 390 N HA 0.487 5.221 4.740 -0.009 0.000 0.299 390 N C -0.501 175.344 175.510 0.558 0.000 1.047 390 N CA -0.389 52.998 53.050 0.561 0.000 0.814 390 N CB 2.931 41.705 38.487 0.479 0.000 1.413 390 N HN 0.739 nan 8.380 nan 0.000 0.478 391 G N 0.924 110.020 108.800 0.493 0.000 2.400 391 G HA2 0.507 4.462 3.960 -0.009 0.000 0.301 391 G HA3 0.507 4.462 3.960 -0.009 0.000 0.301 391 G C -0.288 174.930 174.900 0.529 0.000 1.154 391 G CA -0.109 45.156 45.100 0.276 0.000 0.852 391 G HN 0.280 nan 8.290 nan 0.000 0.511 392 F N 0.837 120.844 119.950 0.095 0.000 2.465 392 F HA 0.729 5.251 4.527 -0.007 0.000 0.200 392 F C 1.571 177.438 175.800 0.112 0.000 0.882 392 F CA 0.086 58.176 58.000 0.151 0.000 1.036 392 F CB -0.437 38.628 39.000 0.109 0.000 2.209 392 F HN 0.952 nan 8.300 nan 0.000 0.669 393 G N -0.554 108.438 108.800 0.320 0.000 2.632 393 G HA2 0.348 4.303 3.960 -0.009 0.000 0.224 393 G HA3 0.348 4.303 3.960 -0.009 0.000 0.224 393 G C 0.446 175.415 174.900 0.115 0.000 1.341 393 G CA -0.091 45.112 45.100 0.171 0.000 0.880 393 G HN 1.801 nan 8.290 nan 0.000 0.566 394 G N -1.260 107.585 108.800 0.076 0.000 2.611 394 G HA2 -0.132 3.822 3.960 -0.009 0.000 0.301 394 G HA3 -0.132 3.822 3.960 -0.009 0.000 0.301 394 G C 1.230 176.137 174.900 0.011 0.000 1.233 394 G CA 1.998 47.120 45.100 0.037 0.000 0.993 394 G HN 2.133 nan 8.290 nan 0.000 0.553 395 Q N -0.455 119.326 119.800 -0.032 0.000 2.226 395 Q HA 0.090 4.425 4.340 -0.009 0.000 0.204 395 Q C 2.747 178.736 176.000 -0.019 0.000 0.975 395 Q CA 2.335 58.105 55.803 -0.054 0.000 0.866 395 Q CB -0.236 28.436 28.738 -0.110 0.000 0.915 395 Q HN 0.565 nan 8.270 nan 0.000 0.440 396 M N -0.827 118.779 119.600 0.009 0.000 2.374 396 M HA -0.033 4.442 4.480 -0.009 0.000 0.264 396 M C 1.546 177.923 176.300 0.128 0.000 1.067 396 M CA 1.074 56.408 55.300 0.057 0.000 1.103 396 M CB -0.439 32.175 32.600 0.023 0.000 1.402 396 M HN 0.079 nan 8.290 nan 0.000 0.444 397 S N -0.308 115.456 115.700 0.107 0.000 2.548 397 S HA 0.079 4.544 4.470 -0.009 0.000 0.215 397 S C 1.558 176.197 174.600 0.065 0.000 0.976 397 S CA 0.310 58.575 58.200 0.108 0.000 0.908 397 S CB 0.239 63.499 63.200 0.099 0.000 0.781 397 S HN 0.454 nan 8.310 nan 0.000 0.519 398 K N 0.586 121.006 120.400 0.032 0.000 2.367 398 K HA 0.290 4.605 4.320 -0.009 0.000 0.194 398 K C -0.121 176.466 176.600 -0.022 0.000 1.027 398 K CA 0.233 56.520 56.287 0.001 0.000 1.075 398 K CB 0.413 32.898 32.500 -0.025 0.000 0.845 398 K HN 0.301 nan 8.250 nan 0.000 0.529 399 I N 1.405 121.970 120.570 -0.008 0.000 2.342 399 I HA 0.024 4.189 4.170 -0.009 0.000 0.291 399 I C 0.538 176.699 176.117 0.072 0.000 1.010 399 I CA -0.475 60.803 61.300 -0.037 0.000 1.308 399 I CB 1.572 39.551 38.000 -0.035 0.000 1.400 399 I HN -0.043 nan 8.210 nan 0.000 0.488 400 S N 3.525 119.278 115.700 0.087 0.000 2.563 400 S HA -0.037 4.428 4.470 -0.009 0.000 0.284 400 S C 1.503 176.242 174.600 0.232 0.000 1.331 400 S CA 0.040 58.337 58.200 0.161 0.000 1.047 400 S CB 0.713 64.023 63.200 0.183 0.000 0.859 400 S HN 0.799 nan 8.310 nan 0.000 0.514 401 S N 2.048 117.864 115.700 0.194 0.000 2.442 401 S HA -0.132 4.333 4.470 -0.009 0.000 0.236 401 S C 0.888 175.641 174.600 0.255 0.000 1.007 401 S CA 1.212 59.529 58.200 0.195 0.000 0.965 401 S CB -0.330 62.952 63.200 0.135 0.000 0.773 401 S HN 0.892 nan 8.310 nan 0.000 0.504 402 D N -0.592 119.981 120.400 0.289 0.000 2.440 402 D HA 0.092 4.726 4.640 -0.009 0.000 0.216 402 D C 1.039 177.637 176.300 0.497 0.000 1.150 402 D CA -0.633 53.594 54.000 0.378 0.000 0.832 402 D CB -0.802 40.133 40.800 0.225 0.000 0.992 402 D HN 0.347 nan 8.370 nan 0.000 0.502 403 F N 2.868 122.992 119.950 0.292 0.000 2.095 403 F HA -0.065 4.457 4.527 -0.010 0.000 0.298 403 F C 0.751 176.774 175.800 0.372 0.000 1.104 403 F CA 1.757 59.922 58.000 0.275 0.000 1.232 403 F CB -0.182 38.923 39.000 0.175 0.000 0.987 403 F HN 0.041 nan 8.300 nan 0.000 0.475 404 T N -4.497 110.188 114.554 0.218 0.000 2.838 404 T HA 0.396 4.740 4.350 -0.009 0.000 0.292 404 T C -2.075 172.552 174.700 -0.122 0.000 1.113 404 T CA -1.694 60.288 62.100 -0.197 0.000 1.008 404 T CB 1.356 70.085 68.868 -0.232 0.000 1.259 404 T HN -0.337 nan 8.240 nan 0.000 0.520 405 P HA 0.005 nan 4.420 nan 0.000 0.217 405 P C 0.305 177.741 177.300 0.227 0.000 1.148 405 P CA 0.557 63.476 63.100 -0.302 0.000 0.828 405 P CB -0.192 31.193 31.700 -0.525 0.000 0.783 406 F N 2.256 122.273 119.950 0.111 0.000 2.538 406 F HA 0.069 4.592 4.527 -0.007 0.000 0.382 406 F C -1.465 174.385 175.800 0.084 0.000 1.069 406 F CA -1.757 56.329 58.000 0.143 0.000 1.138 406 F CB 0.510 39.594 39.000 0.141 0.000 1.068 406 F HN 0.033 nan 8.300 nan 0.000 0.556 407 P HA -0.034 nan 4.420 nan 0.000 0.259 407 P C -0.303 176.797 177.300 -0.333 0.000 1.233 407 P CA 0.562 63.484 63.100 -0.297 0.000 0.827 407 P CB 0.187 31.701 31.700 -0.310 0.000 1.154 408 H N 1.302 120.118 119.070 -0.424 0.000 3.045 408 H HA 0.255 4.806 4.556 -0.009 0.000 0.254 408 H C 1.073 176.572 175.328 0.285 0.000 1.747 408 H CA 0.127 56.090 56.048 -0.141 0.000 1.444 408 H CB 0.234 29.818 29.762 -0.297 0.000 1.778 408 H HN 0.061 nan 8.280 nan 0.000 0.544 409 R N 0.368 121.051 120.500 0.305 0.000 2.328 409 R HA 0.149 4.484 4.340 -0.009 0.000 0.114 409 R C 0.599 177.048 176.300 0.249 0.000 1.543 409 R CA -0.827 55.466 56.100 0.322 0.000 1.352 409 R CB -0.547 29.897 30.300 0.240 0.000 1.142 409 R HN 0.259 nan 8.270 nan 0.000 0.443 410 S N -0.042 115.761 115.700 0.172 0.000 2.593 410 S HA 0.234 4.699 4.470 -0.009 0.000 0.300 410 S C 1.067 175.731 174.600 0.108 0.000 1.267 410 S CA 1.385 59.661 58.200 0.127 0.000 1.065 410 S CB -0.175 63.081 63.200 0.093 0.000 0.807 410 S HN 0.680 nan 8.310 nan 0.000 0.499 411 G N 3.413 112.265 108.800 0.087 0.000 2.258 411 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.233 411 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.233 411 G C 0.200 175.119 174.900 0.031 0.000 1.006 411 G CA 0.167 45.300 45.100 0.055 0.000 0.620 411 G HN 0.930 nan 8.290 nan 0.000 0.511 412 T N 1.374 115.960 114.554 0.054 0.000 2.794 412 T HA 0.553 4.897 4.350 -0.009 0.000 0.296 412 T C 1.367 176.022 174.700 -0.076 0.000 0.949 412 T CA 0.215 62.282 62.100 -0.055 0.000 1.101 412 T CB 1.836 70.671 68.868 -0.056 0.000 0.905 412 T HN 0.408 nan 8.240 nan 0.000 0.516 413 R N 1.874 122.272 120.500 -0.170 0.000 2.072 413 R HA 0.365 4.700 4.340 -0.009 0.000 0.214 413 R C 0.209 176.400 176.300 -0.180 0.000 1.168 413 R CA 0.437 56.463 56.100 -0.125 0.000 1.020 413 R CB 0.154 30.380 30.300 -0.123 0.000 0.914 413 R HN 0.439 nan 8.270 nan 0.000 0.449 414 L N 0.300 121.356 121.223 -0.278 0.000 2.350 414 L HA 0.533 4.868 4.340 -0.009 0.000 0.260 414 L C -0.872 175.769 176.870 -0.381 0.000 1.015 414 L CA -0.869 53.854 54.840 -0.194 0.000 0.821 414 L CB 2.311 44.368 42.059 -0.003 0.000 1.370 414 L HN 0.026 nan 8.230 nan 0.000 0.416 415 M N 2.106 121.580 119.600 -0.209 0.000 2.243 415 M HA 0.601 5.075 4.480 -0.009 0.000 0.324 415 M C -1.754 174.505 176.300 -0.068 0.000 1.031 415 M CA -0.571 54.609 55.300 -0.201 0.000 0.949 415 M CB 1.685 34.193 32.600 -0.153 0.000 1.615 415 M HN 0.325 nan 8.290 nan 0.000 0.430 416 V N 4.808 124.632 119.914 -0.151 0.000 2.409 416 V HA 0.445 4.560 4.120 -0.009 0.000 0.291 416 V C -0.730 175.077 176.094 -0.478 0.000 1.020 416 V CA -0.645 61.508 62.300 -0.245 0.000 0.848 416 V CB 1.741 33.417 31.823 -0.244 0.000 0.990 416 V HN 0.829 nan 8.190 nan 0.000 0.430 417 E N 4.008 123.957 120.200 -0.417 0.000 2.171 417 E HA 0.549 4.894 4.350 -0.009 0.000 0.271 417 E C -1.771 174.567 176.600 -0.437 0.000 0.916 417 E CA -0.626 55.554 56.400 -0.366 0.000 0.774 417 E CB 2.008 31.694 29.700 -0.023 0.000 1.128 417 E HN 0.658 nan 8.360 nan 0.000 0.403 418 Y N 2.123 122.466 120.300 0.072 0.000 2.328 418 Y HA 0.462 5.007 4.550 -0.008 0.000 0.337 418 Y C -0.337 175.567 175.900 0.008 0.000 0.966 418 Y CA -0.992 57.141 58.100 0.054 0.000 1.136 418 Y CB 0.606 39.124 38.460 0.097 0.000 1.170 418 Y HN 0.320 nan 8.280 nan 0.000 0.470 419 I N 3.431 123.958 120.570 -0.072 0.000 2.545 419 I HA 0.549 4.713 4.170 -0.009 0.000 0.292 419 I C -0.927 175.138 176.117 -0.087 0.000 1.040 419 I CA -0.926 60.222 61.300 -0.253 0.000 1.068 419 I CB 2.153 39.611 38.000 -0.903 0.000 1.251 419 I HN 0.395 nan 8.210 nan 0.000 0.424 420 V N 5.090 125.098 119.914 0.157 0.000 2.588 420 V HA 0.948 5.062 4.120 -0.009 0.000 0.304 420 V C -0.851 175.399 176.094 0.260 0.000 1.042 420 V CA -0.180 62.254 62.300 0.223 0.000 0.877 420 V CB 1.509 33.557 31.823 0.375 0.000 0.996 420 V HN 0.936 nan 8.190 nan 0.000 0.425 421 A N 6.173 129.099 122.820 0.176 0.000 2.475 421 A HA 1.004 5.319 4.320 -0.009 0.000 0.301 421 A C -1.498 176.096 177.584 0.016 0.000 1.059 421 A CA -0.522 51.560 52.037 0.075 0.000 0.710 421 A CB 1.470 20.562 19.000 0.154 0.000 1.288 421 A HN 1.617 nan 8.150 nan 0.000 0.408 422 W N 1.611 122.811 121.300 -0.167 0.000 3.118 422 W HA 0.691 5.346 4.660 -0.007 0.000 0.328 422 W C -0.550 175.951 176.519 -0.029 0.000 1.239 422 W CA -0.698 56.537 57.345 -0.183 0.000 1.176 422 W CB 0.583 29.889 29.460 -0.255 0.000 1.433 422 W HN 0.836 nan 8.180 nan 0.000 0.562 423 N N -0.082 118.726 118.700 0.180 0.000 2.491 423 N HA 0.243 4.977 4.740 -0.009 0.000 0.279 423 N C 0.658 176.297 175.510 0.214 0.000 1.236 423 N CA -0.444 52.667 53.050 0.101 0.000 0.982 423 N CB 0.488 39.010 38.487 0.060 0.000 1.194 423 N HN 0.742 nan 8.380 nan 0.000 0.582 424 Q N -0.800 119.076 119.800 0.126 0.000 2.135 424 Q HA -0.147 4.188 4.340 -0.009 0.000 0.204 424 Q C 1.337 177.426 176.000 0.149 0.000 0.981 424 Q CA 1.952 57.838 55.803 0.138 0.000 0.856 424 Q CB -0.301 28.480 28.738 0.073 0.000 0.902 424 Q HN 0.834 nan 8.270 nan 0.000 0.425 425 S N 0.029 115.804 115.700 0.125 0.000 2.555 425 S HA -0.060 4.404 4.470 -0.009 0.000 0.230 425 S C 0.985 175.661 174.600 0.126 0.000 0.978 425 S CA 0.550 58.811 58.200 0.101 0.000 0.934 425 S CB 0.067 63.309 63.200 0.070 0.000 0.766 425 S HN 0.366 nan 8.310 nan 0.000 0.533 426 E N -0.010 120.315 120.200 0.208 0.000 2.603 426 E HA 0.194 4.538 4.350 -0.009 0.000 0.211 426 E C 1.169 177.877 176.600 0.180 0.000 0.995 426 E CA -0.307 56.232 56.400 0.231 0.000 0.990 426 E CB 0.050 29.977 29.700 0.378 0.000 1.036 426 E HN 0.311 nan 8.360 nan 0.000 0.475 427 Q N 1.193 121.109 119.800 0.193 0.000 2.364 427 Q HA -0.165 4.170 4.340 -0.009 0.000 0.209 427 Q C 1.759 177.731 176.000 -0.046 0.000 0.977 427 Q CA 1.250 57.127 55.803 0.123 0.000 0.885 427 Q CB 0.061 28.927 28.738 0.212 0.000 0.941 427 Q HN 0.253 nan 8.270 nan 0.000 0.464 428 K N -0.434 119.936 120.400 -0.050 0.000 2.432 428 K HA -0.026 4.288 4.320 -0.009 0.000 0.196 428 K C 1.275 177.752 176.600 -0.205 0.000 1.038 428 K CA 0.949 57.178 56.287 -0.097 0.000 0.986 428 K CB 0.144 32.608 32.500 -0.060 0.000 0.782 428 K HN -0.085 nan 8.250 nan 0.000 0.485 429 K N 0.841 121.054 120.400 -0.312 0.000 2.374 429 K HA 0.084 4.399 4.320 -0.009 0.000 0.196 429 K C 1.386 177.483 176.600 -0.838 0.000 1.023 429 K CA -0.040 55.872 56.287 -0.624 0.000 1.103 429 K CB 0.233 32.211 32.500 -0.871 0.000 0.848 429 K HN 0.211 nan 8.250 nan 0.000 0.528 430 K N 1.187 121.238 120.400 -0.581 0.000 2.034 430 K HA -0.199 4.115 4.320 -0.009 0.000 0.214 430 K C 1.495 177.850 176.600 -0.408 0.000 1.051 430 K CA 2.071 57.965 56.287 -0.655 0.000 0.931 430 K CB -0.111 32.131 32.500 -0.431 0.000 0.715 430 K HN -0.035 nan 8.250 nan 0.000 0.446 431 T N 0.818 115.205 114.554 -0.278 0.000 2.788 431 T HA -0.177 4.168 4.350 -0.009 0.000 0.268 431 T C 1.681 176.284 174.700 -0.162 0.000 1.044 431 T CA 1.697 63.699 62.100 -0.164 0.000 1.139 431 T CB -0.202 68.594 68.868 -0.120 0.000 0.867 431 T HN 0.479 nan 8.240 nan 0.000 0.454 432 E N -0.054 119.973 120.200 -0.288 0.000 2.072 432 E HA -0.128 4.217 4.350 -0.009 0.000 0.191 432 E C 1.730 178.242 176.600 -0.147 0.000 0.985 432 E CA 0.960 57.203 56.400 -0.262 0.000 0.801 432 E CB -0.152 29.297 29.700 -0.417 0.000 0.750 432 E HN 0.441 nan 8.360 nan 0.000 0.452 433 F N 1.130 121.006 119.950 -0.123 0.000 2.102 433 F HA -0.160 4.362 4.527 -0.008 0.000 0.298 433 F C 2.281 178.158 175.800 0.129 0.000 1.105 433 F CA 0.986 58.963 58.000 -0.039 0.000 1.239 433 F CB -0.764 38.094 39.000 -0.238 0.000 0.991 433 F HN 0.058 nan 8.300 nan 0.000 0.474 434 L N -0.384 120.965 121.223 0.210 0.000 2.083 434 L HA -0.227 4.107 4.340 -0.009 0.000 0.209 434 L C 2.152 179.122 176.870 0.168 0.000 1.083 434 L CA 1.773 56.729 54.840 0.193 0.000 0.752 434 L CB -0.774 41.348 42.059 0.105 0.000 0.899 434 L HN 0.128 nan 8.230 nan 0.000 0.433 435 D N -0.517 119.959 120.400 0.126 0.000 2.117 435 D HA -0.270 4.365 4.640 -0.009 0.000 0.197 435 D C 2.005 178.395 176.300 0.149 0.000 0.987 435 D CA 1.144 55.204 54.000 0.099 0.000 0.829 435 D CB -0.149 40.684 40.800 0.056 0.000 0.961 435 D HN 0.336 nan 8.370 nan 0.000 0.460 436 W N 0.376 121.705 121.300 0.047 0.000 2.358 436 W HA -0.155 4.500 4.660 -0.009 0.000 0.303 436 W C 1.926 178.492 176.519 0.077 0.000 1.208 436 W CA 1.128 58.512 57.345 0.066 0.000 1.274 436 W CB -0.528 28.997 29.460 0.108 0.000 1.138 436 W HN 0.134 nan 8.180 nan 0.000 0.515 437 L N 1.356 122.743 121.223 0.274 0.000 2.056 437 L HA -0.153 4.181 4.340 -0.009 0.000 0.207 437 L C 2.463 179.275 176.870 -0.098 0.000 1.078 437 L CA 2.672 57.533 54.840 0.035 0.000 0.749 437 L CB -1.262 40.971 42.059 0.289 0.000 0.901 437 L HN 0.263 nan 8.230 nan 0.000 0.433 438 E N -0.475 119.719 120.200 -0.009 0.000 2.085 438 E HA -0.271 4.074 4.350 -0.009 0.000 0.194 438 E C 2.062 178.637 176.600 -0.041 0.000 0.994 438 E CA 1.462 57.858 56.400 -0.006 0.000 0.801 438 E CB -0.030 29.682 29.700 0.020 0.000 0.743 438 E HN 0.527 nan 8.360 nan 0.000 0.453 439 K N 0.000 120.334 120.400 -0.110 0.000 2.148 439 K HA -0.070 4.245 4.320 -0.009 0.000 0.204 439 K C 2.162 178.641 176.600 -0.202 0.000 1.050 439 K CA 1.010 57.219 56.287 -0.130 0.000 0.942 439 K CB 0.099 32.521 32.500 -0.130 0.000 0.724 439 K HN 0.050 nan 8.250 nan 0.000 0.446 440 V N 0.679 120.344 119.914 -0.414 0.000 2.295 440 V HA -0.272 3.843 4.120 -0.009 0.000 0.246 440 V C 2.016 177.912 176.094 -0.330 0.000 1.049 440 V CA 1.669 63.689 62.300 -0.467 0.000 1.024 440 V CB -0.512 30.811 31.823 -0.832 0.000 0.648 440 V HN 0.257 nan 8.190 nan 0.000 0.447 441 Y N 1.142 121.173 120.300 -0.448 0.000 2.181 441 Y HA -0.244 4.301 4.550 -0.009 0.000 0.288 441 Y C 2.566 178.332 175.900 -0.223 0.000 1.146 441 Y CA 2.189 60.055 58.100 -0.389 0.000 1.164 441 Y CB -0.144 38.179 38.460 -0.228 0.000 0.982 441 Y HN 0.361 nan 8.280 nan 0.000 0.515 442 E N -0.154 120.005 120.200 -0.068 0.000 2.077 442 E HA -0.257 4.088 4.350 -0.009 0.000 0.193 442 E C 2.044 178.563 176.600 -0.135 0.000 0.989 442 E CA 1.587 57.928 56.400 -0.098 0.000 0.800 442 E CB -0.944 28.740 29.700 -0.027 0.000 0.746 442 E HN 0.454 nan 8.360 nan 0.000 0.452 443 F N 0.370 120.198 119.950 -0.204 0.000 2.161 443 F HA -0.171 4.351 4.527 -0.009 0.000 0.300 443 F C 1.826 177.534 175.800 -0.153 0.000 1.089 443 F CA 1.509 59.420 58.000 -0.148 0.000 1.282 443 F CB -0.137 38.801 39.000 -0.102 0.000 1.010 443 F HN 0.083 nan 8.300 nan 0.000 0.485 444 M N 0.306 119.670 119.600 -0.393 0.000 2.506 444 M HA -0.073 4.401 4.480 -0.009 0.000 0.260 444 M C 2.100 178.105 176.300 -0.493 0.000 1.104 444 M CA 0.792 55.856 55.300 -0.393 0.000 1.112 444 M CB -1.074 31.396 32.600 -0.216 0.000 1.401 444 M HN 0.249 nan 8.290 nan 0.000 0.473 445 K N 1.278 121.357 120.400 -0.536 0.000 2.052 445 K HA -0.203 4.112 4.320 -0.009 0.000 0.215 445 K C -1.016 175.288 176.600 -0.494 0.000 1.053 445 K CA 1.899 57.900 56.287 -0.477 0.000 0.934 445 K CB -0.950 31.324 32.500 -0.377 0.000 0.717 445 K HN 0.159 nan 8.250 nan 0.000 0.450 446 P HA -0.081 nan 4.420 nan 0.000 0.223 446 P C 0.535 177.468 177.300 -0.611 0.000 1.151 446 P CA 1.074 63.747 63.100 -0.711 0.000 0.787 446 P CB 0.025 31.151 31.700 -0.956 0.000 0.788 447 F N -1.459 118.334 119.950 -0.260 0.000 2.714 447 F HA 0.079 4.600 4.527 -0.009 0.000 0.294 447 F C 1.555 177.241 175.800 -0.191 0.000 1.120 447 F CA -0.266 57.599 58.000 -0.226 0.000 1.398 447 F CB -1.105 37.725 39.000 -0.283 0.000 1.120 447 F HN -0.225 nan 8.300 nan 0.000 0.589 448 V N -2.012 117.854 119.914 -0.079 0.000 3.438 448 V HA 0.591 4.706 4.120 -0.009 0.000 0.298 448 V C 0.621 176.649 176.094 -0.109 0.000 1.148 448 V CA -1.211 61.034 62.300 -0.092 0.000 0.994 448 V CB 0.617 32.375 31.823 -0.108 0.000 1.236 448 V HN 0.125 nan 8.190 nan 0.000 0.455 449 S N 0.446 116.080 115.700 -0.111 0.000 2.558 449 S HA 0.299 4.764 4.470 -0.009 0.000 0.291 449 S C -0.344 174.199 174.600 -0.096 0.000 1.306 449 S CA -0.209 57.931 58.200 -0.099 0.000 1.056 449 S CB -0.370 62.763 63.200 -0.111 0.000 0.836 449 S HN 0.821 nan 8.310 nan 0.000 0.504 450 K N 1.055 121.409 120.400 -0.078 0.000 2.482 450 K HA 0.444 4.759 4.320 -0.009 0.000 0.257 450 K C -0.858 175.711 176.600 -0.053 0.000 0.969 450 K CA -1.166 55.076 56.287 -0.075 0.000 0.842 450 K CB 0.993 33.442 32.500 -0.085 0.000 1.359 450 K HN 0.608 nan 8.250 nan 0.000 0.441 451 N N 1.098 119.768 118.700 -0.050 0.000 2.671 451 N HA -0.109 4.626 4.740 -0.009 0.000 0.261 451 N C -2.615 172.878 175.510 -0.028 0.000 1.053 451 N CA 0.441 53.468 53.050 -0.039 0.000 0.732 451 N CB -1.436 37.030 38.487 -0.035 0.000 0.887 451 N HN 0.491 nan 8.380 nan 0.000 0.546 452 P HA 0.334 nan 4.420 nan 0.000 0.286 452 P C 0.058 177.335 177.300 -0.038 0.000 1.292 452 P CA -0.769 62.308 63.100 -0.039 0.000 0.842 452 P CB 1.020 32.690 31.700 -0.050 0.000 1.207 453 R N 0.829 121.307 120.500 -0.036 0.000 2.343 453 R HA 0.233 4.567 4.340 -0.009 0.000 0.326 453 R C -0.045 176.248 176.300 -0.011 0.000 1.055 453 R CA -0.187 55.893 56.100 -0.033 0.000 0.961 453 R CB -0.697 29.593 30.300 -0.017 0.000 0.978 453 R HN 0.391 nan 8.270 nan 0.000 0.443 454 L N 3.154 124.352 121.223 -0.042 0.000 2.464 454 L HA 0.417 4.751 4.340 -0.009 0.000 0.264 454 L C 1.083 177.950 176.870 -0.004 0.000 1.199 454 L CA -0.035 54.774 54.840 -0.053 0.000 0.818 454 L CB 0.933 42.854 42.059 -0.230 0.000 1.102 454 L HN 0.817 nan 8.230 nan 0.000 0.473 455 G N -0.367 108.494 108.800 0.102 0.000 2.827 455 G HA2 0.500 4.454 3.960 -0.009 0.000 0.296 455 G HA3 0.500 4.454 3.960 -0.009 0.000 0.296 455 G C -2.392 172.811 174.900 0.504 0.000 1.362 455 G CA -0.221 45.058 45.100 0.299 0.000 0.809 455 G HN 0.332 nan 8.290 nan 0.000 0.522 456 Y N 0.159 120.689 120.300 0.383 0.000 2.354 456 Y HA 0.487 5.031 4.550 -0.010 0.000 0.330 456 Y C 0.629 176.507 175.900 -0.037 0.000 1.011 456 Y CA -1.209 57.059 58.100 0.281 0.000 1.099 456 Y CB 1.785 40.445 38.460 0.334 0.000 1.179 456 Y HN 0.455 nan 8.280 nan 0.000 0.442 457 V N 5.070 124.736 119.914 -0.413 0.000 2.490 457 V HA -0.210 3.905 4.120 -0.009 0.000 0.250 457 V C 1.455 177.163 176.094 -0.643 0.000 1.061 457 V CA 2.415 64.201 62.300 -0.856 0.000 1.064 457 V CB -0.233 31.316 31.823 -0.456 0.000 0.670 457 V HN 0.839 nan 8.190 nan 0.000 0.461 458 N N -0.699 117.453 118.700 -0.913 0.000 2.453 458 N HA -0.095 4.639 4.740 -0.009 0.000 0.183 458 N C 1.224 176.336 175.510 -0.662 0.000 1.041 458 N CA 0.822 53.395 53.050 -0.795 0.000 0.900 458 N CB -0.319 37.648 38.487 -0.868 0.000 0.961 458 N HN 0.576 nan 8.380 nan 0.000 0.443 459 H N 0.286 119.030 119.070 -0.543 0.000 2.591 459 H HA 0.153 4.703 4.556 -0.009 0.000 0.302 459 H C -0.079 175.290 175.328 0.068 0.000 1.163 459 H CA -0.648 55.387 56.048 -0.022 0.000 1.049 459 H CB -0.396 29.532 29.762 0.277 0.000 1.543 459 H HN 0.064 nan 8.280 nan 0.000 0.523 460 I N 1.973 122.498 120.570 -0.074 0.000 2.906 460 I HA -0.177 3.988 4.170 -0.009 0.000 0.302 460 I C 0.148 176.371 176.117 0.176 0.000 1.220 460 I CA 0.994 62.288 61.300 -0.009 0.000 1.441 460 I CB 0.293 38.214 38.000 -0.132 0.000 1.336 460 I HN 0.281 nan 8.210 nan 0.000 0.565 461 D N 6.820 127.360 120.400 0.233 0.000 2.575 461 D HA 0.205 4.840 4.640 -0.009 0.000 0.250 461 D C 0.320 176.667 176.300 0.078 0.000 1.279 461 D CA -0.373 53.734 54.000 0.179 0.000 0.925 461 D CB 0.974 41.899 40.800 0.208 0.000 1.261 461 D HN 0.523 nan 8.370 nan 0.000 0.567 462 L N 2.217 123.449 121.223 0.017 0.000 2.552 462 L HA 0.012 4.347 4.340 -0.009 0.000 0.227 462 L C 1.138 177.982 176.870 -0.044 0.000 1.146 462 L CA 0.243 55.044 54.840 -0.065 0.000 0.858 462 L CB 0.082 42.103 42.059 -0.063 0.000 0.969 462 L HN 0.314 nan 8.230 nan 0.000 0.451 463 D N 0.429 120.827 120.400 -0.003 0.000 2.221 463 D HA -0.155 4.480 4.640 -0.009 0.000 0.204 463 D C 2.027 178.340 176.300 0.022 0.000 0.982 463 D CA 1.117 55.117 54.000 -0.000 0.000 0.857 463 D CB 0.033 40.815 40.800 -0.030 0.000 0.934 463 D HN 0.187 nan 8.370 nan 0.000 0.475 464 L N -0.546 120.700 121.223 0.038 0.000 2.362 464 L HA 0.174 4.509 4.340 -0.009 0.000 0.219 464 L C 1.491 178.484 176.870 0.204 0.000 1.134 464 L CA 0.837 55.754 54.840 0.128 0.000 0.807 464 L CB -0.859 41.303 42.059 0.172 0.000 0.927 464 L HN 0.119 nan 8.230 nan 0.000 0.447 465 G N -2.306 106.495 108.800 0.000 0.000 2.353 465 G HA2 0.398 4.352 3.960 -0.009 0.000 0.615 465 G HA3 0.398 4.352 3.960 -0.009 0.000 0.615 465 G C -0.532 174.038 174.900 -0.551 0.000 1.280 465 G CA -0.621 44.460 45.100 -0.032 0.000 1.000 465 G HN 0.451 nan 8.290 nan 0.000 0.516 466 G N -1.248 107.323 108.800 -0.382 0.000 2.667 466 G HA2 0.640 4.594 3.960 -0.009 0.000 0.294 466 G HA3 0.640 4.594 3.960 -0.009 0.000 0.294 466 G C -1.213 173.607 174.900 -0.134 0.000 1.467 466 G CA -0.670 44.153 45.100 -0.463 0.000 0.852 466 G HN 0.884 nan 8.290 nan 0.000 0.521 467 I N 1.755 122.223 120.570 -0.169 0.000 2.331 467 I HA 0.242 4.407 4.170 -0.009 0.000 0.292 467 I C -0.681 175.184 176.117 -0.419 0.000 0.998 467 I CA -0.540 60.556 61.300 -0.341 0.000 1.267 467 I CB 1.636 39.176 38.000 -0.767 0.000 1.386 467 I HN 0.447 nan 8.210 nan 0.000 0.476 468 D N 6.107 126.333 120.400 -0.290 0.000 2.422 468 D HA 0.072 4.706 4.640 -0.009 0.000 0.227 468 D C 0.653 176.858 176.300 -0.158 0.000 1.190 468 D CA -0.274 53.631 54.000 -0.158 0.000 0.905 468 D CB 0.355 41.114 40.800 -0.068 0.000 1.034 468 D HN 0.362 nan 8.370 nan 0.000 0.507 469 W N 2.161 123.475 121.300 0.023 0.000 2.721 469 W HA 0.112 4.767 4.660 -0.009 0.000 0.245 469 W C 2.162 178.688 176.519 0.012 0.000 1.276 469 W CA 0.098 57.455 57.345 0.020 0.000 1.342 469 W CB 0.438 29.903 29.460 0.009 0.000 1.135 469 W HN 0.556 nan 8.180 nan 0.000 0.654 470 G N -0.547 108.354 108.800 0.167 0.000 3.042 470 G HA2 -0.096 3.859 3.960 -0.009 0.000 0.212 470 G HA3 -0.096 3.859 3.960 -0.009 0.000 0.212 470 G C 0.272 175.205 174.900 0.055 0.000 1.166 470 G CA -0.269 44.892 45.100 0.101 0.000 0.767 470 G HN -0.033 nan 8.290 nan 0.000 0.546 471 N N 0.798 119.518 118.700 0.033 0.000 2.485 471 N HA 0.207 4.942 4.740 -0.009 0.000 0.243 471 N C 1.039 176.553 175.510 0.006 0.000 0.987 471 N CA -0.250 52.802 53.050 0.004 0.000 0.940 471 N CB 1.232 39.704 38.487 -0.024 0.000 1.122 471 N HN 0.011 nan 8.380 nan 0.000 0.509 472 K N 1.071 121.477 120.400 0.010 0.000 2.032 472 K HA -0.144 4.171 4.320 -0.009 0.000 0.209 472 K C 1.550 178.150 176.600 0.001 0.000 1.048 472 K CA 1.579 57.872 56.287 0.011 0.000 0.927 472 K CB -0.041 32.454 32.500 -0.008 0.000 0.712 472 K HN 0.485 nan 8.250 nan 0.000 0.441 473 T N 0.238 114.784 114.554 -0.013 0.000 2.821 473 T HA -0.085 4.259 4.350 -0.009 0.000 0.267 473 T C 1.804 176.495 174.700 -0.015 0.000 1.046 473 T CA 1.014 63.105 62.100 -0.015 0.000 1.139 473 T CB -0.053 68.804 68.868 -0.018 0.000 0.871 473 T HN -0.041 nan 8.240 nan 0.000 0.454 474 V N 1.030 120.926 119.914 -0.030 0.000 2.307 474 V HA -0.095 4.020 4.120 -0.009 0.000 0.245 474 V C 2.750 178.802 176.094 -0.070 0.000 1.045 474 V CA 1.563 63.828 62.300 -0.057 0.000 1.024 474 V CB -0.575 31.194 31.823 -0.091 0.000 0.651 474 V HN 0.367 nan 8.190 nan 0.000 0.449 475 V N 0.442 120.327 119.914 -0.048 0.000 2.392 475 V HA -0.294 3.821 4.120 -0.009 0.000 0.249 475 V C 2.246 178.385 176.094 0.074 0.000 1.059 475 V CA 2.429 64.738 62.300 0.014 0.000 1.051 475 V CB -1.029 30.878 31.823 0.141 0.000 0.658 475 V HN 0.596 nan 8.190 nan 0.000 0.455 476 N N 0.493 119.229 118.700 0.060 0.000 2.223 476 N HA -0.146 4.588 4.740 -0.009 0.000 0.185 476 N C 1.365 176.915 175.510 0.066 0.000 1.016 476 N CA 1.152 54.250 53.050 0.080 0.000 0.863 476 N CB -0.175 38.346 38.487 0.056 0.000 0.983 476 N HN 0.436 nan 8.380 nan 0.000 0.429 477 N N -0.473 118.246 118.700 0.031 0.000 2.321 477 N HA 0.281 5.016 4.740 -0.009 0.000 0.242 477 N C 0.601 176.114 175.510 0.004 0.000 1.141 477 N CA 0.058 53.120 53.050 0.020 0.000 0.864 477 N CB 0.058 38.546 38.487 0.003 0.000 1.100 477 N HN 0.200 nan 8.380 nan 0.000 0.510 478 A N 0.257 123.087 122.820 0.018 0.000 1.908 478 A HA -0.099 4.215 4.320 -0.009 0.000 0.218 478 A C 2.048 179.659 177.584 0.044 0.000 1.181 478 A CA 0.983 53.016 52.037 -0.007 0.000 0.627 478 A CB -0.498 18.523 19.000 0.035 0.000 0.818 478 A HN 0.427 nan 8.150 nan 0.000 0.445 479 I N -0.523 120.102 120.570 0.092 0.000 2.179 479 I HA -0.223 3.941 4.170 -0.009 0.000 0.242 479 I C 2.535 178.713 176.117 0.101 0.000 1.088 479 I CA 1.386 62.769 61.300 0.139 0.000 1.357 479 I CB -0.406 37.665 38.000 0.117 0.000 1.051 479 I HN 0.296 nan 8.210 nan 0.000 0.409 480 E N 0.866 121.083 120.200 0.028 0.000 2.047 480 E HA -0.145 4.200 4.350 -0.009 0.000 0.191 480 E C 2.276 178.791 176.600 -0.142 0.000 0.987 480 E CA 1.195 57.575 56.400 -0.033 0.000 0.799 480 E CB -0.278 29.410 29.700 -0.020 0.000 0.752 480 E HN 0.514 nan 8.360 nan 0.000 0.449 481 I N 1.077 121.560 120.570 -0.146 0.000 2.163 481 I HA -0.267 3.898 4.170 -0.009 0.000 0.243 481 I C 2.163 177.917 176.117 -0.606 0.000 1.085 481 I CA 1.153 62.310 61.300 -0.239 0.000 1.347 481 I CB -0.262 37.667 38.000 -0.119 0.000 1.044 481 I HN -0.049 nan 8.210 nan 0.000 0.408 482 S N -0.033 115.331 115.700 -0.559 0.000 2.474 482 S HA -0.125 4.340 4.470 -0.009 0.000 0.235 482 S C 1.948 175.865 174.600 -1.138 0.000 0.997 482 S CA 0.636 58.226 58.200 -1.017 0.000 0.949 482 S CB -0.355 62.783 63.200 -0.103 0.000 0.766 482 S HN 0.336 nan 8.310 nan 0.000 0.517 483 R N 1.356 121.431 120.500 -0.709 0.000 2.152 483 R HA -0.062 4.272 4.340 -0.009 0.000 0.232 483 R C 2.134 178.029 176.300 -0.674 0.000 1.117 483 R CA 1.268 56.922 56.100 -0.743 0.000 0.981 483 R CB -0.250 29.820 30.300 -0.384 0.000 0.870 483 R HN 0.282 nan 8.270 nan 0.000 0.451 484 S N 0.155 115.448 115.700 -0.679 0.000 2.359 484 S HA -0.196 4.269 4.470 -0.009 0.000 0.223 484 S C 1.349 175.758 174.600 -0.318 0.000 1.039 484 S CA 1.858 59.809 58.200 -0.415 0.000 1.042 484 S CB -0.343 62.691 63.200 -0.276 0.000 0.915 484 S HN 0.690 nan 8.310 nan 0.000 0.439 485 W N 1.303 122.463 121.300 -0.232 0.000 2.630 485 W HA 0.450 5.105 4.660 -0.009 0.000 0.271 485 W C 2.138 178.350 176.519 -0.511 0.000 1.244 485 W CA 0.238 57.318 57.345 -0.443 0.000 1.353 485 W CB -1.255 28.009 29.460 -0.326 0.000 1.080 485 W HN 0.164 nan 8.180 nan 0.000 0.594 486 G N 1.347 109.900 108.800 -0.412 0.000 2.446 486 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.217 486 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.217 486 G C 1.443 176.272 174.900 -0.118 0.000 1.168 486 G CA 1.348 46.382 45.100 -0.110 0.000 0.771 486 G HN 0.436 nan 8.290 nan 0.000 0.551 487 E N 0.270 120.243 120.200 -0.379 0.000 2.285 487 E HA 0.014 4.358 4.350 -0.009 0.000 0.194 487 E C 2.772 179.324 176.600 -0.081 0.000 0.997 487 E CA 0.470 56.769 56.400 -0.169 0.000 0.845 487 E CB 0.104 29.681 29.700 -0.206 0.000 0.782 487 E HN 0.351 nan 8.360 nan 0.000 0.491 488 S N 0.213 115.811 115.700 -0.170 0.000 2.383 488 S HA -0.112 4.352 4.470 -0.009 0.000 0.227 488 S C 1.470 176.069 174.600 -0.002 0.000 1.026 488 S CA 0.897 59.026 58.200 -0.117 0.000 0.981 488 S CB -0.107 62.960 63.200 -0.222 0.000 0.818 488 S HN 0.311 nan 8.310 nan 0.000 0.472 489 Y N -0.392 119.842 120.300 -0.110 0.000 2.314 489 Y HA 0.211 4.756 4.550 -0.008 0.000 0.294 489 Y C 1.291 176.810 175.900 -0.634 0.000 1.119 489 Y CA -0.093 57.739 58.100 -0.448 0.000 1.179 489 Y CB -0.354 37.500 38.460 -1.010 0.000 1.025 489 Y HN 0.261 nan 8.280 nan 0.000 0.541 490 F N -2.682 117.410 119.950 0.236 0.000 2.798 490 F HA 0.317 4.839 4.527 -0.009 0.000 0.328 490 F C 1.029 176.877 175.800 0.080 0.000 1.098 490 F CA -0.765 57.317 58.000 0.137 0.000 1.172 490 F CB -0.238 38.933 39.000 0.284 0.000 1.072 490 F HN -0.209 nan 8.300 nan 0.000 0.555 491 L N -0.436 120.893 121.223 0.177 0.000 5.704 491 L HA -0.506 3.829 4.340 -0.009 0.000 0.053 491 L C 1.859 178.853 176.870 0.207 0.000 2.571 491 L CA 1.545 56.464 54.840 0.132 0.000 1.641 491 L CB -1.475 40.626 42.059 0.070 0.000 2.792 491 L HN 0.060 nan 8.230 nan 0.000 0.961 492 S N -0.177 115.627 115.700 0.174 0.000 2.515 492 S HA -0.030 4.435 4.470 -0.009 0.000 0.231 492 S C 1.145 175.889 174.600 0.241 0.000 0.987 492 S CA 0.935 59.245 58.200 0.183 0.000 0.936 492 S CB -0.391 62.885 63.200 0.126 0.000 0.766 492 S HN 0.423 nan 8.310 nan 0.000 0.528 493 N N 0.659 119.551 118.700 0.320 0.000 2.515 493 N HA -0.008 4.727 4.740 -0.009 0.000 0.185 493 N C 1.100 176.868 175.510 0.431 0.000 1.109 493 N CA 0.303 53.608 53.050 0.426 0.000 0.903 493 N CB -0.309 38.498 38.487 0.533 0.000 0.969 493 N HN 0.475 nan 8.380 nan 0.000 0.450 494 Y N 2.132 122.593 120.300 0.267 0.000 2.128 494 Y HA -0.229 4.316 4.550 -0.009 0.000 0.284 494 Y C 1.968 177.974 175.900 0.177 0.000 1.154 494 Y CA 1.709 59.946 58.100 0.228 0.000 1.149 494 Y CB -0.127 38.461 38.460 0.212 0.000 0.976 494 Y HN -0.042 nan 8.280 nan 0.000 0.505 495 E N -0.039 120.224 120.200 0.104 0.000 2.051 495 E HA -0.203 4.142 4.350 -0.009 0.000 0.192 495 E C 2.413 179.004 176.600 -0.016 0.000 0.991 495 E CA 1.575 57.962 56.400 -0.022 0.000 0.799 495 E CB -0.344 29.381 29.700 0.041 0.000 0.748 495 E HN 0.399 nan 8.360 nan 0.000 0.449 496 R N 0.108 120.630 120.500 0.037 0.000 2.092 496 R HA -0.064 4.271 4.340 -0.009 0.000 0.231 496 R C 2.174 178.572 176.300 0.164 0.000 1.119 496 R CA 0.847 56.941 56.100 -0.012 0.000 0.970 496 R CB -0.212 29.911 30.300 -0.295 0.000 0.864 496 R HN 0.190 nan 8.270 nan 0.000 0.440 497 L N 0.359 121.756 121.223 0.291 0.000 2.046 497 L HA -0.203 4.132 4.340 -0.009 0.000 0.208 497 L C 2.361 179.384 176.870 0.256 0.000 1.077 497 L CA 1.302 56.339 54.840 0.328 0.000 0.747 497 L CB -0.333 41.839 42.059 0.189 0.000 0.896 497 L HN 0.257 nan 8.230 nan 0.000 0.432 498 I N -0.637 119.948 120.570 0.025 0.000 2.286 498 I HA -0.292 3.873 4.170 -0.009 0.000 0.248 498 I C 2.748 178.898 176.117 0.055 0.000 1.115 498 I CA 1.228 62.514 61.300 -0.024 0.000 1.392 498 I CB -0.301 37.590 38.000 -0.182 0.000 1.065 498 I HN 0.220 nan 8.210 nan 0.000 0.418 499 R N 0.704 121.235 120.500 0.052 0.000 2.075 499 R HA -0.103 4.232 4.340 -0.009 0.000 0.232 499 R C 2.475 178.837 176.300 0.103 0.000 1.126 499 R CA 1.455 57.587 56.100 0.053 0.000 0.963 499 R CB -0.502 29.806 30.300 0.014 0.000 0.858 499 R HN 0.349 nan 8.270 nan 0.000 0.435 500 A N 1.778 124.693 122.820 0.159 0.000 1.902 500 A HA -0.234 4.080 4.320 -0.009 0.000 0.217 500 A C 2.103 179.880 177.584 0.322 0.000 1.181 500 A CA 1.732 53.887 52.037 0.196 0.000 0.623 500 A CB -0.328 18.758 19.000 0.145 0.000 0.818 500 A HN 0.133 nan 8.150 nan 0.000 0.443 501 K N -0.232 120.446 120.400 0.462 0.000 2.032 501 K HA -0.116 4.199 4.320 -0.009 0.000 0.209 501 K C 1.886 178.580 176.600 0.157 0.000 1.048 501 K CA 2.450 58.937 56.287 0.334 0.000 0.927 501 K CB -1.022 31.539 32.500 0.101 0.000 0.712 501 K HN 0.371 nan 8.250 nan 0.000 0.441 502 T N 1.349 115.970 114.554 0.113 0.000 2.759 502 T HA -0.119 4.226 4.350 -0.009 0.000 0.269 502 T C 1.660 176.406 174.700 0.076 0.000 1.042 502 T CA 1.382 63.524 62.100 0.070 0.000 1.140 502 T CB -0.216 68.683 68.868 0.052 0.000 0.864 502 T HN 0.214 nan 8.240 nan 0.000 0.455 503 L N -0.266 121.015 121.223 0.096 0.000 2.027 503 L HA 0.031 4.365 4.340 -0.009 0.000 0.206 503 L C 2.210 179.137 176.870 0.095 0.000 1.074 503 L CA 1.312 56.202 54.840 0.084 0.000 0.745 503 L CB -0.115 41.992 42.059 0.081 0.000 0.898 503 L HN 0.195 nan 8.230 nan 0.000 0.433 504 I N -0.950 119.702 120.570 0.137 0.000 3.035 504 I HA 0.001 4.166 4.170 -0.009 0.000 0.271 504 I C 0.191 176.393 176.117 0.142 0.000 1.190 504 I CA 0.798 62.184 61.300 0.144 0.000 1.472 504 I CB 0.244 38.359 38.000 0.193 0.000 1.116 504 I HN 0.175 nan 8.210 nan 0.000 0.443 505 D N -0.218 120.259 120.400 0.130 0.000 3.060 505 D HA 0.218 4.853 4.640 -0.009 0.000 0.326 505 D C -1.891 174.433 176.300 0.040 0.000 1.253 505 D CA -1.445 52.619 54.000 0.107 0.000 0.737 505 D CB 0.636 41.519 40.800 0.137 0.000 1.260 505 D HN 0.056 nan 8.370 nan 0.000 0.542 506 P HA -0.094 nan 4.420 nan 0.000 0.219 506 P C 0.671 177.964 177.300 -0.011 0.000 1.146 506 P CA 0.756 63.866 63.100 0.017 0.000 0.808 506 P CB 0.439 32.154 31.700 0.025 0.000 0.779 507 N N -0.675 118.014 118.700 -0.017 0.000 2.336 507 N HA -0.029 4.705 4.740 -0.009 0.000 0.189 507 N C 0.373 175.823 175.510 -0.100 0.000 1.113 507 N CA 0.137 53.161 53.050 -0.043 0.000 0.858 507 N CB -1.065 37.403 38.487 -0.032 0.000 0.970 507 N HN 0.013 nan 8.380 nan 0.000 0.471 508 N N 0.030 118.653 118.700 -0.128 0.000 2.758 508 N HA -0.148 4.587 4.740 -0.009 0.000 0.248 508 N C 0.579 175.930 175.510 -0.265 0.000 1.076 508 N CA 0.182 53.080 53.050 -0.254 0.000 0.696 508 N CB -1.336 36.903 38.487 -0.414 0.000 0.979 508 N HN -0.050 nan 8.380 nan 0.000 0.550 509 V N -0.977 118.818 119.914 -0.198 0.000 2.515 509 V HA -0.067 4.047 4.120 -0.009 0.000 0.250 509 V C 0.901 176.670 176.094 -0.542 0.000 1.058 509 V CA 1.570 63.655 62.300 -0.359 0.000 1.064 509 V CB -0.418 31.155 31.823 -0.418 0.000 0.675 509 V HN 0.354 nan 8.190 nan 0.000 0.461 510 F N 1.813 121.669 119.950 -0.157 0.000 2.332 510 F HA 0.484 5.006 4.527 -0.008 0.000 0.368 510 F C 0.231 175.866 175.800 -0.274 0.000 1.110 510 F CA -0.804 57.104 58.000 -0.154 0.000 1.087 510 F CB 0.337 39.270 39.000 -0.112 0.000 1.235 510 F HN 0.274 nan 8.300 nan 0.000 0.470 511 N N 1.005 119.618 118.700 -0.144 0.000 2.396 511 N HA 0.747 5.482 4.740 -0.009 0.000 0.275 511 N C -1.270 174.210 175.510 -0.049 0.000 1.218 511 N CA -0.905 51.954 53.050 -0.317 0.000 0.812 511 N CB 2.023 40.058 38.487 -0.753 0.000 1.592 511 N HN 0.519 nan 8.380 nan 0.000 0.480 512 H N -3.701 115.432 119.070 0.104 0.000 2.918 512 H HA 0.506 5.056 4.556 -0.009 0.000 0.303 512 H C -2.714 172.788 175.328 0.289 0.000 1.380 512 H CA -1.622 54.511 56.048 0.142 0.000 1.134 512 H CB 0.309 30.078 29.762 0.011 0.000 1.842 512 H HN 0.266 nan 8.280 nan 0.000 0.533 513 P HA -0.140 nan 4.420 nan 0.000 0.218 513 P C 0.161 177.465 177.300 0.007 0.000 1.146 513 P CA 1.706 64.862 63.100 0.094 0.000 0.813 513 P CB 0.219 31.894 31.700 -0.042 0.000 0.778 514 Q N -1.194 118.706 119.800 0.167 0.000 2.129 514 Q HA 0.159 4.494 4.340 -0.009 0.000 0.274 514 Q C -0.232 175.903 176.000 0.224 0.000 0.854 514 Q CA -0.225 55.619 55.803 0.068 0.000 1.123 514 Q CB 0.545 29.170 28.738 -0.189 0.000 1.226 514 Q HN 0.194 nan 8.270 nan 0.000 0.454 515 S N -0.334 115.252 115.700 -0.190 0.000 2.580 515 S HA 0.324 4.788 4.470 -0.009 0.000 0.274 515 S C 0.520 175.221 174.600 0.167 0.000 1.329 515 S CA -0.723 57.301 58.200 -0.292 0.000 1.036 515 S CB 1.122 63.979 63.200 -0.571 0.000 0.919 515 S HN 0.149 nan 8.310 nan 0.000 0.515 516 I N 3.003 123.589 120.570 0.026 0.000 2.668 516 I HA 0.164 4.329 4.170 -0.009 0.000 0.285 516 I C -2.157 174.005 176.117 0.075 0.000 1.168 516 I CA -1.928 59.428 61.300 0.095 0.000 1.424 516 I CB -0.636 37.308 38.000 -0.094 0.000 1.377 516 I HN 0.462 nan 8.210 nan 0.000 0.560 517 P HA 0.241 nan 4.420 nan 0.000 0.276 517 P C -2.458 174.900 177.300 0.097 0.000 1.230 517 P CA -1.272 62.011 63.100 0.304 0.000 0.776 517 P CB 0.185 32.130 31.700 0.408 0.000 0.888 518 P HA 0.239 nan 4.420 nan 0.000 0.281 518 P C -0.358 176.979 177.300 0.061 0.000 1.249 518 P CA -0.230 62.882 63.100 0.021 0.000 0.810 518 P CB 0.723 32.407 31.700 -0.025 0.000 1.008 519 M N 1.358 120.987 119.600 0.047 0.000 2.217 519 M HA 0.330 4.805 4.480 -0.009 0.000 0.354 519 M C 0.879 177.211 176.300 0.052 0.000 1.225 519 M CA -0.199 55.133 55.300 0.053 0.000 1.137 519 M CB 0.776 33.398 32.600 0.037 0.000 1.576 519 M HN 0.412 nan 8.290 nan 0.000 0.461 520 A N 3.740 126.599 122.820 0.065 0.000 2.310 520 A HA 0.431 4.746 4.320 -0.009 0.000 0.260 520 A C -0.320 177.276 177.584 0.020 0.000 1.112 520 A CA -0.611 51.460 52.037 0.056 0.000 0.804 520 A CB 0.325 19.376 19.000 0.086 0.000 1.081 520 A HN 0.866 nan 8.150 nan 0.000 0.499 521 N N -0.503 118.188 118.700 -0.014 0.000 2.314 521 N HA 0.259 4.993 4.740 -0.009 0.000 0.304 521 N C -0.089 175.321 175.510 -0.167 0.000 1.073 521 N CA -0.448 52.578 53.050 -0.040 0.000 0.822 521 N CB 1.424 39.898 38.487 -0.023 0.000 1.280 521 N HN 0.581 nan 8.380 nan 0.000 0.489 522 F N 1.321 121.089 119.950 -0.303 0.000 2.373 522 F HA -0.074 4.448 4.527 -0.009 0.000 0.300 522 F C 0.126 175.581 175.800 -0.574 0.000 1.080 522 F CA 0.655 58.327 58.000 -0.546 0.000 1.417 522 F CB 0.017 38.836 39.000 -0.301 0.000 1.070 522 F HN 0.350 nan 8.300 nan 0.000 0.546 523 D N 1.081 121.296 120.400 -0.309 0.000 2.662 523 D HA 0.021 4.656 4.640 -0.009 0.000 0.228 523 D C -0.342 175.858 176.300 -0.167 0.000 1.093 523 D CA 0.388 54.258 54.000 -0.216 0.000 1.075 523 D CB -0.923 39.844 40.800 -0.056 0.000 1.122 523 D HN 0.524 nan 8.370 nan 0.000 0.475 524 Y N 0.000 120.138 120.300 -0.271 0.000 2.660 524 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 524 Y CA 0.000 57.987 58.100 -0.188 0.000 1.940 524 Y CB 0.000 38.366 38.460 -0.157 0.000 1.050 524 Y HN 0.000 nan 8.280 nan 0.000 0.758