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 2uve_1_B DATA FIRST_RESID 36 DATA SEQUENCE DAPQQLQVPT LAYDESSIVL VWKAPEDTRK IVDYQIFSAG KLLGKASDNN DATA SEQUENCE DNFSPAKPYI DHFYVNDKDN FQHKIVMQNF TVIGLKPETS YQFTVKAQYA DATA SEQUENCE DGSLSVASKP ITAKTSAKPQ IVNVRDFGAI DDGKTLNTKA IQQAIDScKP DATA SEQUENCE GcRVEIPAGT YKSGALWLKS DMTLNLQAGA ILLGSENPDD YPAGYRLYPY DATA SEQUENCE STIERPASLI NAIDPNNSKP GTFRNIRITG SGVIDGNGWL RAKTAEITDE DATA SEQUENCE LGRSLPQYVA SKNSKVHEDG ILAKNQVEKA VSDGMDLKNA YGQRRSSLMT DATA SEQUENCE LRGVENVYLA GFTVRNPAFH GIMNLENHNV VANGLIHQTY DANNGDGIEF DATA SEQUENCE GNSQNVMVFN NFFDTGDDCI NFAAGTGEKA QEQEPMKGAW LFNNYFRMGH DATA SEQUENCE GAIVTGSHTG AWIEDILAEN NVMYLTDIGL RAKSTSTIGG GARNVTFRNN DATA SEQUENCE AMRDLAKQVM VMTLDYAXXX XXIDYPPAKI PAQFYDFTLK NVTVDNSTGK DATA SEQUENCE NPSIEIKGDT ANKAWHRLVH VNNVQLNNVT PTAISDLRDS EFNKVTFTEL DATA SEQUENCE RGDTPWHFSE VKNVKVDGKP V 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.352 176.300 0.086 0.000 2.045 36 D CA 0.000 54.047 54.000 0.079 0.000 0.868 36 D CB 0.000 40.836 40.800 0.061 0.000 0.688 37 A N 1.670 124.521 122.820 0.052 0.000 2.546 37 A HA 0.477 4.794 4.320 -0.003 0.000 0.243 37 A C -2.196 175.422 177.584 0.057 0.000 1.063 37 A CA -0.407 51.652 52.037 0.037 0.000 0.757 37 A CB -0.336 18.672 19.000 0.013 0.000 0.991 37 A HN 0.284 nan 8.150 nan 0.000 0.503 38 P HA 0.072 nan 4.420 nan 0.000 0.265 38 P C -0.499 176.834 177.300 0.056 0.000 1.187 38 P CA 0.323 63.478 63.100 0.092 0.000 0.766 38 P CB 0.412 32.120 31.700 0.014 0.000 0.820 39 Q N 2.030 121.878 119.800 0.081 0.000 2.266 39 Q HA 0.235 4.573 4.340 -0.003 0.000 0.261 39 Q C 0.046 176.082 176.000 0.059 0.000 0.985 39 Q CA -0.525 55.305 55.803 0.045 0.000 0.873 39 Q CB 1.436 30.182 28.738 0.014 0.000 1.306 39 Q HN 0.429 nan 8.270 nan 0.000 0.447 40 Q N 0.172 119.991 119.800 0.032 0.000 2.470 40 Q HA -0.212 4.126 4.340 -0.003 0.000 0.294 40 Q C -0.438 175.623 176.000 0.102 0.000 1.356 40 Q CA -0.012 55.808 55.803 0.028 0.000 0.805 40 Q CB -1.526 27.182 28.738 -0.051 0.000 1.157 40 Q HN 0.446 nan 8.270 nan 0.000 0.431 41 L N 1.811 123.105 121.223 0.118 0.000 2.499 41 L HA 0.049 4.387 4.340 -0.003 0.000 0.273 41 L C 0.414 177.361 176.870 0.129 0.000 1.195 41 L CA 1.394 56.331 54.840 0.162 0.000 0.882 41 L CB 0.379 42.496 42.059 0.097 0.000 1.133 41 L HN 0.311 nan 8.230 nan 0.000 0.483 42 Q N 2.855 122.740 119.800 0.141 0.000 2.633 42 Q HA 0.541 4.878 4.340 -0.003 0.000 0.289 42 Q C -1.828 174.223 176.000 0.085 0.000 0.940 42 Q CA -1.148 54.717 55.803 0.104 0.000 0.785 42 Q CB 1.415 30.219 28.738 0.110 0.000 1.467 42 Q HN 0.287 nan 8.270 nan 0.000 0.401 43 V N 2.256 122.211 119.914 0.069 0.000 2.333 43 V HA 0.350 4.468 4.120 -0.003 0.000 0.274 43 V C -2.105 174.050 176.094 0.101 0.000 1.028 43 V CA -1.526 60.809 62.300 0.058 0.000 0.851 43 V CB 0.653 32.486 31.823 0.017 0.000 1.000 43 V HN 0.657 nan 8.190 nan 0.000 0.456 44 P HA 0.031 nan 4.420 nan 0.000 0.267 44 P C 0.268 177.668 177.300 0.167 0.000 1.201 44 P CA 0.039 63.252 63.100 0.188 0.000 0.775 44 P CB 0.085 31.955 31.700 0.284 0.000 0.854 45 T N 4.214 118.880 114.554 0.188 0.000 2.709 45 T HA -0.059 4.288 4.350 -0.003 0.000 0.269 45 T C 1.143 175.907 174.700 0.106 0.000 1.008 45 T CA 0.484 62.689 62.100 0.175 0.000 1.194 45 T CB -0.842 68.141 68.868 0.191 0.000 0.986 45 T HN 0.413 nan 8.240 nan 0.000 0.508 46 L N 0.009 121.290 121.223 0.097 0.000 4.429 46 L HA -0.271 4.066 4.340 -0.003 0.000 0.422 46 L C 1.342 177.809 176.870 -0.671 0.000 1.149 46 L CA 0.632 55.369 54.840 -0.172 0.000 0.972 46 L CB -1.703 40.310 42.059 -0.077 0.000 2.059 46 L HN 0.794 nan 8.230 nan 0.000 0.870 47 A N 0.272 122.765 122.820 -0.545 0.000 3.117 47 A HA 0.466 4.784 4.320 -0.003 0.000 0.255 47 A C -0.015 177.431 177.584 -0.229 0.000 1.583 47 A CA 0.296 51.825 52.037 -0.847 0.000 1.234 47 A CB -0.755 18.078 19.000 -0.277 0.000 1.076 47 A HN 0.556 nan 8.150 nan 0.000 0.653 48 Y N -2.428 117.672 120.300 -0.334 0.000 2.656 48 Y HA 0.662 5.210 4.550 -0.003 0.000 0.334 48 Y C -0.852 174.998 175.900 -0.083 0.000 1.179 48 Y CA -1.212 56.806 58.100 -0.136 0.000 1.050 48 Y CB 0.903 39.329 38.460 -0.057 0.000 1.308 48 Y HN 0.268 nan 8.280 nan 0.000 0.456 49 D N -0.784 119.629 120.400 0.020 0.000 3.344 49 D HA 0.126 4.764 4.640 -0.003 0.000 0.308 49 D C 0.663 177.035 176.300 0.119 0.000 1.356 49 D CA -0.027 53.955 54.000 -0.030 0.000 0.998 49 D CB -0.230 40.543 40.800 -0.045 0.000 1.370 49 D HN 0.628 nan 8.370 nan 0.000 0.610 50 E N 0.045 120.294 120.200 0.083 0.000 2.347 50 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 50 E C 0.617 177.290 176.600 0.122 0.000 1.008 50 E CA 1.537 58.002 56.400 0.110 0.000 0.852 50 E CB -0.216 29.531 29.700 0.078 0.000 0.783 50 E HN 0.380 nan 8.360 nan 0.000 0.505 51 S N -0.690 115.070 115.700 0.099 0.000 2.960 51 S HA 0.248 4.716 4.470 -0.003 0.000 0.256 51 S C 0.149 174.781 174.600 0.054 0.000 1.017 51 S CA -0.061 58.190 58.200 0.086 0.000 1.144 51 S CB 0.153 63.394 63.200 0.069 0.000 1.109 51 S HN 0.266 nan 8.310 nan 0.000 0.638 52 S N 0.439 116.174 115.700 0.058 0.000 2.587 52 S HA 0.806 5.274 4.470 -0.003 0.000 0.269 52 S C -1.429 173.198 174.600 0.045 0.000 1.154 52 S CA -0.911 57.293 58.200 0.007 0.000 0.824 52 S CB 1.029 64.208 63.200 -0.035 0.000 1.118 52 S HN 0.322 nan 8.310 nan 0.000 0.462 53 I N 1.024 121.584 120.570 -0.016 0.000 2.644 53 I HA 0.422 4.590 4.170 -0.003 0.000 0.291 53 I C -1.287 174.778 176.117 -0.087 0.000 1.180 53 I CA -0.970 60.331 61.300 0.001 0.000 1.040 53 I CB 2.405 40.402 38.000 -0.005 0.000 1.255 53 I HN 0.559 nan 8.210 nan 0.000 0.422 54 V N 6.500 126.393 119.914 -0.035 0.000 2.427 54 V HA 0.477 4.594 4.120 -0.003 0.000 0.286 54 V C -0.058 176.024 176.094 -0.019 0.000 1.034 54 V CA -0.476 61.817 62.300 -0.011 0.000 0.893 54 V CB 1.590 33.484 31.823 0.118 0.000 0.982 54 V HN 0.422 nan 8.190 nan 0.000 0.452 55 L N 5.748 126.968 121.223 -0.006 0.000 2.334 55 L HA 0.870 5.208 4.340 -0.003 0.000 0.276 55 L C -0.348 176.531 176.870 0.016 0.000 1.014 55 L CA -0.780 54.086 54.840 0.043 0.000 0.815 55 L CB 1.933 44.041 42.059 0.082 0.000 1.268 55 L HN 0.610 nan 8.230 nan 0.000 0.428 56 V N -0.891 119.009 119.914 -0.024 0.000 3.114 56 V HA 0.795 4.913 4.120 -0.003 0.000 0.308 56 V C -1.674 174.389 176.094 -0.052 0.000 1.168 56 V CA -0.611 61.452 62.300 -0.395 0.000 1.015 56 V CB 1.877 33.355 31.823 -0.575 0.000 1.050 56 V HN 0.936 nan 8.190 nan 0.000 0.433 57 W N 0.472 121.666 121.300 -0.177 0.000 3.042 57 W HA 0.788 5.446 4.660 -0.003 0.000 0.342 57 W C -1.075 175.412 176.519 -0.054 0.000 1.240 57 W CA -1.151 56.134 57.345 -0.099 0.000 1.166 57 W CB 1.081 30.422 29.460 -0.199 0.000 1.469 57 W HN 0.613 nan 8.180 nan 0.000 0.579 58 K N 1.558 122.037 120.400 0.131 0.000 2.298 58 K HA 0.562 4.880 4.320 -0.003 0.000 0.280 58 K C 0.013 176.693 176.600 0.134 0.000 1.032 58 K CA -0.311 56.001 56.287 0.041 0.000 0.958 58 K CB 1.134 33.586 32.500 -0.081 0.000 0.978 58 K HN 0.562 nan 8.250 nan 0.000 0.472 59 A N 4.463 127.335 122.820 0.086 0.000 2.303 59 A HA 0.490 4.808 4.320 -0.003 0.000 0.317 59 A C -2.250 175.423 177.584 0.147 0.000 1.149 59 A CA -1.590 50.571 52.037 0.206 0.000 0.822 59 A CB 0.130 19.252 19.000 0.204 0.000 1.131 59 A HN 0.447 nan 8.150 nan 0.000 0.493 60 P HA 0.144 nan 4.420 nan 0.000 0.274 60 P C 0.717 178.070 177.300 0.089 0.000 1.256 60 P CA -0.371 62.794 63.100 0.108 0.000 0.795 60 P CB 0.579 32.353 31.700 0.122 0.000 1.038 61 E N -0.015 120.217 120.200 0.054 0.000 2.085 61 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 61 E C 0.044 176.689 176.600 0.074 0.000 0.994 61 E CA 1.100 57.527 56.400 0.045 0.000 0.801 61 E CB -0.081 29.631 29.700 0.021 0.000 0.743 61 E HN 0.394 nan 8.360 nan 0.000 0.453 62 D N -0.088 120.361 120.400 0.082 0.000 2.412 62 D HA 0.030 4.668 4.640 -0.003 0.000 0.224 62 D C -0.109 176.263 176.300 0.120 0.000 1.093 62 D CA -0.112 53.947 54.000 0.098 0.000 0.850 62 D CB 1.326 42.168 40.800 0.070 0.000 1.046 62 D HN 0.074 nan 8.370 nan 0.000 0.507 63 T N 0.685 115.327 114.554 0.147 0.000 3.129 63 T HA 0.181 4.529 4.350 -0.003 0.000 0.267 63 T C 1.573 176.329 174.700 0.093 0.000 1.018 63 T CA -0.335 61.850 62.100 0.141 0.000 0.903 63 T CB -0.003 68.973 68.868 0.180 0.000 1.067 63 T HN 0.244 nan 8.240 nan 0.000 0.549 64 R N 1.699 122.246 120.500 0.078 0.000 2.140 64 R HA -0.082 4.255 4.340 -0.003 0.000 0.250 64 R C 1.954 178.276 176.300 0.036 0.000 1.150 64 R CA 1.691 57.812 56.100 0.036 0.000 0.966 64 R CB -0.152 30.169 30.300 0.036 0.000 0.869 64 R HN 0.382 nan 8.270 nan 0.000 0.445 65 K N -0.035 120.408 120.400 0.072 0.000 2.393 65 K HA 0.125 4.442 4.320 -0.003 0.000 0.193 65 K C 0.428 177.149 176.600 0.202 0.000 1.026 65 K CA 0.386 56.739 56.287 0.109 0.000 1.064 65 K CB 0.508 33.044 32.500 0.061 0.000 0.833 65 K HN 0.200 nan 8.250 nan 0.000 0.521 66 I N 2.265 122.905 120.570 0.117 0.000 2.304 66 I HA -0.017 4.151 4.170 -0.003 0.000 0.291 66 I C 1.239 177.313 176.117 -0.071 0.000 1.018 66 I CA -0.391 60.889 61.300 -0.033 0.000 1.260 66 I CB 1.553 39.493 38.000 -0.100 0.000 1.390 66 I HN -0.199 nan 8.210 nan 0.000 0.475 67 V N 0.765 120.613 119.914 -0.109 0.000 3.660 67 V HA 0.422 4.539 4.120 -0.003 0.000 0.276 67 V C 0.148 176.203 176.094 -0.065 0.000 1.317 67 V CA 0.464 62.723 62.300 -0.068 0.000 1.097 67 V CB 0.032 31.830 31.823 -0.042 0.000 0.863 67 V HN 0.793 nan 8.190 nan 0.000 0.438 68 D N -2.184 118.123 120.400 -0.155 0.000 2.913 68 D HA 0.343 4.981 4.640 -0.003 0.000 0.293 68 D C -2.151 173.981 176.300 -0.279 0.000 1.238 68 D CA -0.369 53.592 54.000 -0.066 0.000 0.738 68 D CB 1.317 42.112 40.800 -0.007 0.000 1.254 68 D HN 0.062 nan 8.370 nan 0.000 0.429 69 Y N 0.279 120.611 120.300 0.053 0.000 2.545 69 Y HA 0.508 5.056 4.550 -0.003 0.000 0.348 69 Y C -0.078 175.758 175.900 -0.107 0.000 1.002 69 Y CA -0.579 57.492 58.100 -0.048 0.000 1.039 69 Y CB 2.162 40.611 38.460 -0.019 0.000 1.271 69 Y HN 0.005 nan 8.280 nan 0.000 0.467 70 Q N 2.571 122.332 119.800 -0.064 0.000 2.340 70 Q HA 0.586 4.924 4.340 -0.003 0.000 0.268 70 Q C -1.567 174.134 176.000 -0.499 0.000 1.031 70 Q CA -0.962 54.673 55.803 -0.279 0.000 0.804 70 Q CB 2.779 31.367 28.738 -0.250 0.000 1.286 70 Q HN 0.469 nan 8.270 nan 0.000 0.448 71 I N 2.284 122.372 120.570 -0.803 0.000 2.441 71 I HA 0.439 4.606 4.170 -0.003 0.000 0.295 71 I C -0.881 174.695 176.117 -0.900 0.000 0.994 71 I CA -0.170 60.638 61.300 -0.820 0.000 1.144 71 I CB 0.895 38.128 38.000 -1.278 0.000 1.314 71 I HN 0.427 nan 8.210 nan 0.000 0.445 72 F N 2.904 122.743 119.950 -0.185 0.000 2.563 72 F HA 0.622 5.147 4.527 -0.003 0.000 0.316 72 F C 0.273 176.083 175.800 0.016 0.000 1.076 72 F CA -0.822 57.133 58.000 -0.076 0.000 0.921 72 F CB 2.142 41.099 39.000 -0.073 0.000 1.209 72 F HN 0.266 nan 8.300 nan 0.000 0.462 73 S N 1.630 117.437 115.700 0.178 0.000 2.596 73 S HA 0.585 5.053 4.470 -0.003 0.000 0.318 73 S C 0.066 174.668 174.600 0.003 0.000 1.097 73 S CA 0.054 58.263 58.200 0.015 0.000 1.080 73 S CB 0.798 63.983 63.200 -0.023 0.000 0.991 73 S HN 1.419 nan 8.310 nan 0.000 0.471 74 A N 3.194 125.980 122.820 -0.056 0.000 2.783 74 A HA -0.027 4.291 4.320 -0.003 0.000 0.292 74 A C 1.608 179.191 177.584 -0.001 0.000 1.495 74 A CA 1.280 53.294 52.037 -0.039 0.000 0.787 74 A CB -2.188 16.787 19.000 -0.042 0.000 1.017 74 A HN 2.561 nan 8.150 nan 0.000 0.516 75 G N -1.612 107.205 108.800 0.028 0.000 2.205 75 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.261 75 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.261 75 G C 0.165 175.155 174.900 0.150 0.000 0.980 75 G CA 1.354 46.462 45.100 0.013 0.000 0.632 75 G HN 1.744 nan 8.290 nan 0.000 0.533 76 K N 0.745 121.250 120.400 0.175 0.000 2.258 76 K HA 0.551 4.869 4.320 -0.003 0.000 0.284 76 K C 0.368 177.108 176.600 0.233 0.000 1.051 76 K CA -0.969 55.426 56.287 0.181 0.000 0.923 76 K CB 0.642 33.204 32.500 0.104 0.000 1.046 76 K HN 0.229 nan 8.250 nan 0.000 0.474 77 L N 6.318 127.663 121.223 0.204 0.000 2.562 77 L HA 0.012 4.350 4.340 -0.003 0.000 0.271 77 L C 0.522 177.330 176.870 -0.102 0.000 1.167 77 L CA 0.571 55.343 54.840 -0.113 0.000 0.917 77 L CB 0.286 42.293 42.059 -0.087 0.000 1.187 77 L HN 0.836 nan 8.230 nan 0.000 0.482 78 L N 4.918 126.021 121.223 -0.200 0.000 2.307 78 L HA 0.412 4.749 4.340 -0.003 0.000 0.211 78 L C 1.151 178.099 176.870 0.129 0.000 1.099 78 L CA 0.519 55.359 54.840 0.001 0.000 0.816 78 L CB -0.576 41.476 42.059 -0.012 0.000 0.952 78 L HN 0.913 nan 8.230 nan 0.000 0.455 79 G N -0.133 108.636 108.800 -0.053 0.000 2.369 79 G HA2 0.004 3.962 3.960 -0.003 0.000 0.295 79 G HA3 0.004 3.962 3.960 -0.003 0.000 0.295 79 G C -1.483 173.476 174.900 0.099 0.000 1.298 79 G CA -0.931 44.235 45.100 0.110 0.000 0.940 79 G HN -0.108 nan 8.290 nan 0.000 0.536 80 K N 0.285 120.787 120.400 0.170 0.000 2.174 80 K HA 0.595 4.913 4.320 -0.003 0.000 0.275 80 K C 1.381 178.192 176.600 0.351 0.000 1.015 80 K CA 0.093 56.485 56.287 0.175 0.000 0.933 80 K CB 1.775 34.338 32.500 0.105 0.000 1.025 80 K HN 0.747 nan 8.250 nan 0.000 0.463 81 A N 2.054 125.125 122.820 0.419 0.000 1.940 81 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 81 A C 2.112 179.875 177.584 0.298 0.000 1.176 81 A CA 2.254 54.594 52.037 0.505 0.000 0.631 81 A CB -0.764 18.618 19.000 0.637 0.000 0.814 81 A HN 0.861 nan 8.150 nan 0.000 0.446 82 S N 0.749 116.588 115.700 0.231 0.000 2.351 82 S HA -0.239 4.229 4.470 -0.003 0.000 0.220 82 S C 1.500 176.166 174.600 0.111 0.000 1.035 82 S CA 1.570 59.861 58.200 0.152 0.000 1.031 82 S CB -0.770 62.497 63.200 0.112 0.000 0.928 82 S HN 0.554 nan 8.310 nan 0.000 0.433 83 D N 1.668 122.129 120.400 0.102 0.000 2.144 83 D HA -0.103 4.535 4.640 -0.003 0.000 0.199 83 D C 1.983 178.302 176.300 0.032 0.000 0.984 83 D CA 0.904 54.939 54.000 0.058 0.000 0.834 83 D CB -0.761 40.074 40.800 0.059 0.000 0.955 83 D HN 0.551 nan 8.370 nan 0.000 0.465 84 N N 1.022 119.751 118.700 0.048 0.000 2.120 84 N HA -0.141 4.596 4.740 -0.003 0.000 0.188 84 N C 1.383 176.932 175.510 0.065 0.000 1.024 84 N CA 0.777 53.797 53.050 -0.051 0.000 0.852 84 N CB -0.001 38.230 38.487 -0.427 0.000 1.003 84 N HN 0.171 nan 8.380 nan 0.000 0.424 85 N N 0.715 119.463 118.700 0.081 0.000 2.270 85 N HA -0.102 4.636 4.740 -0.003 0.000 0.181 85 N C 0.702 176.236 175.510 0.040 0.000 1.016 85 N CA 0.731 53.838 53.050 0.094 0.000 0.870 85 N CB -0.132 38.421 38.487 0.109 0.000 0.979 85 N HN 0.278 nan 8.380 nan 0.000 0.431 86 D N 0.993 121.399 120.400 0.009 0.000 2.149 86 D HA -0.170 4.468 4.640 -0.003 0.000 0.194 86 D C 1.635 177.866 176.300 -0.115 0.000 1.001 86 D CA 1.062 55.038 54.000 -0.040 0.000 0.849 86 D CB -0.353 40.425 40.800 -0.038 0.000 0.939 86 D HN 0.251 nan 8.370 nan 0.000 0.449 87 N N -0.603 117.984 118.700 -0.189 0.000 2.207 87 N HA -0.080 4.658 4.740 -0.003 0.000 0.182 87 N C 1.139 176.318 175.510 -0.552 0.000 1.020 87 N CA 0.827 53.610 53.050 -0.444 0.000 0.858 87 N CB -0.084 38.018 38.487 -0.642 0.000 0.991 87 N HN 0.101 nan 8.380 nan 0.000 0.427 88 F N -0.693 119.203 119.950 -0.089 0.000 2.727 88 F HA 0.383 4.908 4.527 -0.004 0.000 0.302 88 F C 0.873 176.623 175.800 -0.082 0.000 1.107 88 F CA -0.290 57.657 58.000 -0.089 0.000 1.277 88 F CB 0.047 38.986 39.000 -0.102 0.000 1.079 88 F HN -0.145 nan 8.300 nan 0.000 0.594 89 S N 2.579 118.325 115.700 0.077 0.000 2.429 89 S HA 0.300 4.768 4.470 -0.003 0.000 0.302 89 S C -1.572 173.025 174.600 -0.005 0.000 1.115 89 S CA -1.638 56.580 58.200 0.031 0.000 1.095 89 S CB 1.142 64.375 63.200 0.054 0.000 0.987 89 S HN -0.127 nan 8.310 nan 0.000 0.474 90 P HA 0.067 nan 4.420 nan 0.000 0.225 90 P C 1.106 178.457 177.300 0.085 0.000 1.156 90 P CA 0.694 63.782 63.100 -0.021 0.000 0.787 90 P CB 0.008 31.655 31.700 -0.088 0.000 0.802 91 A N 0.304 123.173 122.820 0.081 0.000 1.970 91 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 91 A C 2.322 179.995 177.584 0.147 0.000 1.170 91 A CA 1.549 53.678 52.037 0.153 0.000 0.645 91 A CB -0.846 18.207 19.000 0.089 0.000 0.816 91 A HN 0.016 nan 8.150 nan 0.000 0.447 92 K N 0.559 121.017 120.400 0.096 0.000 2.032 92 K HA -0.081 4.237 4.320 -0.003 0.000 0.209 92 K C -1.003 175.632 176.600 0.058 0.000 1.048 92 K CA 1.912 58.250 56.287 0.086 0.000 0.927 92 K CB -1.337 31.200 32.500 0.063 0.000 0.712 92 K HN 0.335 nan 8.250 nan 0.000 0.441 93 P HA -0.126 nan 4.420 nan 0.000 0.216 93 P C 0.829 178.038 177.300 -0.152 0.000 1.150 93 P CA 1.364 64.396 63.100 -0.114 0.000 0.837 93 P CB -0.110 31.434 31.700 -0.260 0.000 0.786 94 Y N -1.017 119.164 120.300 -0.199 0.000 2.220 94 Y HA -0.077 4.471 4.550 -0.003 0.000 0.291 94 Y C 2.397 178.169 175.900 -0.214 0.000 1.129 94 Y CA 0.792 58.634 58.100 -0.430 0.000 1.161 94 Y CB -1.099 36.629 38.460 -1.220 0.000 0.997 94 Y HN -0.159 nan 8.280 nan 0.000 0.522 95 I N 0.016 120.652 120.570 0.110 0.000 2.208 95 I HA -0.337 3.831 4.170 -0.003 0.000 0.245 95 I C 1.761 178.114 176.117 0.393 0.000 1.097 95 I CA 1.532 63.015 61.300 0.306 0.000 1.363 95 I CB -0.296 37.869 38.000 0.276 0.000 1.051 95 I HN 0.214 nan 8.210 nan 0.000 0.413 96 D N -0.503 120.065 120.400 0.280 0.000 2.097 96 D HA -0.223 4.415 4.640 -0.003 0.000 0.197 96 D C 2.064 178.541 176.300 0.295 0.000 0.984 96 D CA 1.228 55.400 54.000 0.287 0.000 0.826 96 D CB -0.502 40.389 40.800 0.151 0.000 0.973 96 D HN 0.402 nan 8.370 nan 0.000 0.460 97 H N -0.260 118.882 119.070 0.120 0.000 2.421 97 H HA -0.157 4.397 4.556 -0.004 0.000 0.298 97 H C 2.043 177.425 175.328 0.089 0.000 1.087 97 H CA 0.932 57.015 56.048 0.059 0.000 1.330 97 H CB -0.441 29.288 29.762 -0.055 0.000 1.388 97 H HN 0.143 nan 8.280 nan 0.000 0.526 98 F N 1.096 120.969 119.950 -0.128 0.000 2.147 98 F HA -0.308 4.216 4.527 -0.004 0.000 0.301 98 F C 1.372 176.940 175.800 -0.386 0.000 1.084 98 F CA 1.693 59.528 58.000 -0.274 0.000 1.268 98 F CB -0.486 38.423 39.000 -0.151 0.000 1.009 98 F HN 0.117 nan 8.300 nan 0.000 0.486 99 Y N -0.788 119.550 120.300 0.062 0.000 2.511 99 Y HA 0.160 4.708 4.550 -0.003 0.000 0.279 99 Y C 2.280 178.125 175.900 -0.091 0.000 1.157 99 Y CA 0.448 58.556 58.100 0.012 0.000 1.300 99 Y CB -0.971 37.569 38.460 0.134 0.000 1.052 99 Y HN 0.063 nan 8.280 nan 0.000 0.529 100 V N 0.374 120.251 119.914 -0.061 0.000 2.380 100 V HA -0.321 3.797 4.120 -0.003 0.000 0.251 100 V C 1.275 177.320 176.094 -0.081 0.000 1.063 100 V CA 2.778 65.032 62.300 -0.078 0.000 1.055 100 V CB -0.498 31.240 31.823 -0.142 0.000 0.657 100 V HN 0.460 nan 8.190 nan 0.000 0.455 101 N N -0.236 118.376 118.700 -0.146 0.000 2.273 101 N HA 0.183 4.921 4.740 -0.003 0.000 0.231 101 N C -0.304 175.161 175.510 -0.076 0.000 1.134 101 N CA 0.179 53.169 53.050 -0.101 0.000 0.856 101 N CB 0.317 38.733 38.487 -0.118 0.000 1.068 101 N HN 0.629 nan 8.380 nan 0.000 0.510 102 D N 1.444 121.822 120.400 -0.036 0.000 2.767 102 D HA 0.128 4.766 4.640 -0.003 0.000 0.241 102 D C -0.620 175.720 176.300 0.067 0.000 1.187 102 D CA -0.171 53.845 54.000 0.026 0.000 0.999 102 D CB -0.031 40.827 40.800 0.096 0.000 1.042 102 D HN -0.101 nan 8.370 nan 0.000 0.510 103 K N 0.747 121.169 120.400 0.037 0.000 2.130 103 K HA 0.361 4.679 4.320 -0.003 0.000 0.268 103 K C -0.833 175.797 176.600 0.051 0.000 0.983 103 K CA -0.698 55.620 56.287 0.051 0.000 0.893 103 K CB 1.154 33.675 32.500 0.034 0.000 1.066 103 K HN 0.055 nan 8.250 nan 0.000 0.450 104 D N 2.599 123.049 120.400 0.082 0.000 2.622 104 D HA 0.167 4.805 4.640 -0.003 0.000 0.262 104 D C -0.975 175.402 176.300 0.128 0.000 1.189 104 D CA -0.224 53.830 54.000 0.090 0.000 0.985 104 D CB -0.321 40.524 40.800 0.075 0.000 0.994 104 D HN 0.543 nan 8.370 nan 0.000 0.513 105 N N 0.338 119.118 118.700 0.132 0.000 2.716 105 N HA -0.292 4.445 4.740 -0.003 0.000 0.250 105 N C 0.262 175.880 175.510 0.181 0.000 1.033 105 N CA 0.003 53.137 53.050 0.140 0.000 0.727 105 N CB -0.913 37.621 38.487 0.079 0.000 0.950 105 N HN 0.392 nan 8.380 nan 0.000 0.541 106 F N 0.824 120.824 119.950 0.083 0.000 2.146 106 F HA -0.028 4.497 4.527 -0.004 0.000 0.298 106 F C 1.370 177.256 175.800 0.144 0.000 1.096 106 F CA 1.212 59.266 58.000 0.090 0.000 1.275 106 F CB 0.219 39.257 39.000 0.063 0.000 1.008 106 F HN 0.143 nan 8.300 nan 0.000 0.480 107 Q N 1.072 121.015 119.800 0.237 0.000 2.304 107 Q HA 0.002 4.340 4.340 -0.003 0.000 0.260 107 Q C -0.786 175.382 176.000 0.281 0.000 0.965 107 Q CA -0.142 55.831 55.803 0.283 0.000 0.898 107 Q CB 0.565 29.611 28.738 0.514 0.000 1.196 107 Q HN 0.410 nan 8.270 nan 0.000 0.402 108 H N 2.238 121.395 119.070 0.145 0.000 3.125 108 H HA -0.048 4.506 4.556 -0.003 0.000 0.310 108 H C -0.441 175.060 175.328 0.288 0.000 0.980 108 H CA 0.841 56.979 56.048 0.149 0.000 1.422 108 H CB 0.392 30.208 29.762 0.089 0.000 1.432 108 H HN 0.184 nan 8.280 nan 0.000 0.577 109 K N 7.438 127.644 120.400 -0.324 0.000 2.262 109 K HA 0.201 4.519 4.320 -0.003 0.000 0.282 109 K C 0.046 176.561 176.600 -0.142 0.000 1.066 109 K CA -0.507 55.634 56.287 -0.244 0.000 0.901 109 K CB 0.860 33.157 32.500 -0.338 0.000 1.089 109 K HN 0.559 nan 8.250 nan 0.000 0.476 110 I N 0.067 120.719 120.570 0.137 0.000 2.713 110 I HA 0.403 4.571 4.170 -0.003 0.000 0.300 110 I C 0.116 176.322 176.117 0.149 0.000 1.009 110 I CA -1.011 60.433 61.300 0.239 0.000 1.305 110 I CB 1.138 39.303 38.000 0.276 0.000 1.430 110 I HN 0.268 nan 8.210 nan 0.000 0.546 111 V N 2.382 122.413 119.914 0.194 0.000 2.815 111 V HA 0.555 4.673 4.120 -0.003 0.000 0.314 111 V C -0.021 176.210 176.094 0.228 0.000 1.064 111 V CA -1.016 61.414 62.300 0.216 0.000 0.952 111 V CB 1.818 33.813 31.823 0.286 0.000 1.020 111 V HN 0.788 nan 8.190 nan 0.000 0.439 112 M N 2.842 122.599 119.600 0.261 0.000 2.217 112 M HA 0.420 4.898 4.480 -0.003 0.000 0.354 112 M C 0.245 176.595 176.300 0.083 0.000 1.225 112 M CA 0.628 56.046 55.300 0.196 0.000 1.137 112 M CB 0.620 33.362 32.600 0.237 0.000 1.576 112 M HN 0.881 nan 8.290 nan 0.000 0.461 113 Q N 1.666 121.282 119.800 -0.307 0.000 2.112 113 Q HA 0.205 4.543 4.340 -0.003 0.000 0.222 113 Q C -0.489 174.482 176.000 -1.716 0.000 0.798 113 Q CA -0.215 54.873 55.803 -1.193 0.000 1.060 113 Q CB 0.748 28.897 28.738 -0.981 0.000 1.184 113 Q HN 0.762 nan 8.270 nan 0.000 0.475 114 N N -0.420 117.717 118.700 -0.940 0.000 2.494 114 N HA 0.446 5.184 4.740 -0.003 0.000 0.270 114 N C -1.652 173.908 175.510 0.083 0.000 1.285 114 N CA -0.528 52.176 53.050 -0.577 0.000 0.812 114 N CB 2.072 40.338 38.487 -0.368 0.000 1.557 114 N HN -0.026 nan 8.380 nan 0.000 0.487 115 F N 0.223 120.204 119.950 0.051 0.000 2.604 115 F HA 0.383 4.908 4.527 -0.003 0.000 0.316 115 F C -1.390 174.377 175.800 -0.054 0.000 1.136 115 F CA -0.214 57.854 58.000 0.113 0.000 0.989 115 F CB 2.118 41.258 39.000 0.234 0.000 1.258 115 F HN 0.438 nan 8.300 nan 0.000 0.451 116 T N 5.638 119.950 114.554 -0.404 0.000 2.758 116 T HA 0.500 4.848 4.350 -0.003 0.000 0.285 116 T C -0.786 173.587 174.700 -0.546 0.000 0.981 116 T CA -0.508 61.280 62.100 -0.521 0.000 0.965 116 T CB 1.339 69.597 68.868 -1.017 0.000 0.927 116 T HN 0.334 nan 8.240 nan 0.000 0.448 117 V N 6.173 125.951 119.914 -0.227 0.000 2.364 117 V HA 0.488 4.606 4.120 -0.003 0.000 0.272 117 V C 0.396 176.411 176.094 -0.132 0.000 1.036 117 V CA -0.771 61.487 62.300 -0.068 0.000 0.880 117 V CB 0.225 32.026 31.823 -0.037 0.000 0.991 117 V HN 0.815 nan 8.190 nan 0.000 0.460 118 I N 1.248 121.774 120.570 -0.074 0.000 3.100 118 I HA 0.978 5.146 4.170 -0.003 0.000 0.312 118 I C 0.862 176.992 176.117 0.021 0.000 1.063 118 I CA -0.554 60.736 61.300 -0.017 0.000 1.031 118 I CB 1.951 39.990 38.000 0.065 0.000 1.243 118 I HN 0.764 nan 8.210 nan 0.000 0.483 119 G N 2.337 111.157 108.800 0.034 0.000 2.204 119 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.244 119 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.244 119 G C -0.509 174.413 174.900 0.036 0.000 1.062 119 G CA 0.157 45.284 45.100 0.045 0.000 0.798 119 G HN 0.581 nan 8.290 nan 0.000 0.496 120 L N -1.083 120.156 121.223 0.027 0.000 2.376 120 L HA 0.659 4.997 4.340 -0.003 0.000 0.267 120 L C 0.883 177.847 176.870 0.157 0.000 1.035 120 L CA -1.159 53.706 54.840 0.042 0.000 0.800 120 L CB 0.997 42.988 42.059 -0.114 0.000 1.290 120 L HN -0.018 nan 8.230 nan 0.000 0.462 121 K N 0.669 121.239 120.400 0.284 0.000 2.098 121 K HA 0.417 4.735 4.320 -0.003 0.000 0.258 121 K C -2.456 174.267 176.600 0.204 0.000 0.973 121 K CA -1.759 54.653 56.287 0.208 0.000 0.898 121 K CB 1.216 33.827 32.500 0.184 0.000 1.057 121 K HN 0.177 nan 8.250 nan 0.000 0.447 122 P HA -0.051 nan 4.420 nan 0.000 0.267 122 P C -0.900 176.461 177.300 0.102 0.000 1.200 122 P CA 0.317 63.488 63.100 0.118 0.000 0.772 122 P CB 0.253 32.004 31.700 0.084 0.000 0.855 123 E N -1.421 118.840 120.200 0.102 0.000 2.328 123 E HA -0.194 4.154 4.350 -0.003 0.000 0.233 123 E C -0.656 175.957 176.600 0.022 0.000 1.219 123 E CA 0.743 57.183 56.400 0.066 0.000 0.717 123 E CB -1.865 27.863 29.700 0.046 0.000 1.210 123 E HN 0.411 nan 8.360 nan 0.000 0.381 124 T N 0.204 114.771 114.554 0.021 0.000 2.861 124 T HA 0.402 4.750 4.350 -0.003 0.000 0.287 124 T C -0.201 174.341 174.700 -0.263 0.000 1.003 124 T CA -0.685 61.329 62.100 -0.144 0.000 0.977 124 T CB 1.912 70.681 68.868 -0.166 0.000 0.996 124 T HN -0.034 nan 8.240 nan 0.000 0.448 125 S N 1.986 117.461 115.700 -0.374 0.000 2.508 125 S HA 0.661 5.129 4.470 -0.003 0.000 0.284 125 S C -1.230 173.032 174.600 -0.565 0.000 1.192 125 S CA -0.580 57.440 58.200 -0.301 0.000 1.070 125 S CB 0.300 63.396 63.200 -0.174 0.000 1.004 125 S HN 0.552 nan 8.310 nan 0.000 0.493 126 Y N 0.893 121.121 120.300 -0.121 0.000 2.512 126 Y HA 0.463 5.011 4.550 -0.003 0.000 0.348 126 Y C 0.153 175.744 175.900 -0.513 0.000 0.990 126 Y CA -0.881 57.014 58.100 -0.342 0.000 1.033 126 Y CB 1.357 39.573 38.460 -0.406 0.000 1.259 126 Y HN 0.455 nan 8.280 nan 0.000 0.461 127 Q N 2.486 122.005 119.800 -0.469 0.000 2.266 127 Q HA 0.576 4.914 4.340 -0.003 0.000 0.261 127 Q C -2.063 173.533 176.000 -0.674 0.000 0.985 127 Q CA -0.442 55.134 55.803 -0.378 0.000 0.873 127 Q CB 1.458 30.086 28.738 -0.183 0.000 1.306 127 Q HN 0.701 nan 8.270 nan 0.000 0.447 128 F N 0.004 119.977 119.950 0.039 0.000 2.601 128 F HA 0.489 5.014 4.527 -0.003 0.000 0.309 128 F C -0.023 175.773 175.800 -0.005 0.000 1.089 128 F CA -0.418 57.590 58.000 0.015 0.000 0.940 128 F CB 2.419 41.419 39.000 -0.000 0.000 1.273 128 F HN 0.564 nan 8.300 nan 0.000 0.450 129 T N -1.057 113.609 114.554 0.187 0.000 2.841 129 T HA 0.812 5.160 4.350 -0.003 0.000 0.296 129 T C -1.753 172.978 174.700 0.051 0.000 1.166 129 T CA -0.966 61.182 62.100 0.080 0.000 1.007 129 T CB 1.731 70.614 68.868 0.025 0.000 1.253 129 T HN 0.709 nan 8.240 nan 0.000 0.511 130 V N 0.311 120.184 119.914 -0.069 0.000 2.841 130 V HA 0.778 4.896 4.120 -0.003 0.000 0.310 130 V C -1.704 174.340 176.094 -0.084 0.000 1.090 130 V CA -0.794 61.380 62.300 -0.210 0.000 0.930 130 V CB 2.015 33.366 31.823 -0.787 0.000 1.014 130 V HN 1.024 nan 8.190 nan 0.000 0.425 131 K N 4.273 124.684 120.400 0.018 0.000 2.371 131 K HA 0.806 5.124 4.320 -0.003 0.000 0.251 131 K C -0.501 176.067 176.600 -0.053 0.000 0.934 131 K CA -0.465 55.829 56.287 0.012 0.000 0.798 131 K CB 2.195 34.739 32.500 0.074 0.000 1.204 131 K HN 0.921 nan 8.250 nan 0.000 0.427 132 A N 2.145 124.847 122.820 -0.198 0.000 2.425 132 A HA 0.068 4.385 4.320 -0.003 0.000 0.249 132 A C -0.364 176.808 177.584 -0.686 0.000 1.084 132 A CA 0.043 51.700 52.037 -0.634 0.000 0.781 132 A CB 0.346 18.961 19.000 -0.642 0.000 1.019 132 A HN 0.724 nan 8.150 nan 0.000 0.490 133 Q N 1.408 120.806 119.800 -0.669 0.000 2.325 133 Q HA 0.496 4.834 4.340 -0.003 0.000 0.262 133 Q C -1.667 174.057 176.000 -0.460 0.000 0.968 133 Q CA -0.439 55.092 55.803 -0.454 0.000 0.877 133 Q CB 0.675 29.274 28.738 -0.231 0.000 1.253 133 Q HN 0.700 nan 8.270 nan 0.000 0.448 134 Y N 1.094 121.342 120.300 -0.086 0.000 2.354 134 Y HA 0.339 4.887 4.550 -0.004 0.000 0.322 134 Y C 1.152 177.021 175.900 -0.051 0.000 1.253 134 Y CA -0.089 57.970 58.100 -0.069 0.000 1.272 134 Y CB 1.083 39.513 38.460 -0.050 0.000 1.255 134 Y HN 0.842 nan 8.280 nan 0.000 0.500 135 A N 0.687 123.592 122.820 0.141 0.000 1.978 135 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 135 A C 1.422 179.035 177.584 0.049 0.000 1.170 135 A CA 1.940 54.012 52.037 0.058 0.000 0.636 135 A CB -0.838 18.184 19.000 0.038 0.000 0.810 135 A HN 0.825 nan 8.150 nan 0.000 0.448 136 D N -2.041 118.398 120.400 0.066 0.000 2.323 136 D HA 0.306 4.944 4.640 -0.003 0.000 0.239 136 D C 1.128 177.459 176.300 0.052 0.000 1.129 136 D CA 0.864 54.890 54.000 0.044 0.000 0.865 136 D CB -0.632 40.183 40.800 0.025 0.000 0.913 136 D HN 0.708 nan 8.370 nan 0.000 0.517 137 G N 0.121 108.956 108.800 0.058 0.000 2.284 137 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.247 137 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.247 137 G C 0.608 175.544 174.900 0.060 0.000 1.012 137 G CA 0.534 45.662 45.100 0.045 0.000 0.618 137 G HN 0.895 nan 8.290 nan 0.000 0.521 138 S N 0.293 116.055 115.700 0.104 0.000 2.606 138 S HA 0.683 5.151 4.470 -0.003 0.000 0.257 138 S C 0.234 174.912 174.600 0.130 0.000 1.327 138 S CA -0.024 58.254 58.200 0.131 0.000 0.984 138 S CB 1.293 64.583 63.200 0.150 0.000 0.941 138 S HN 0.885 nan 8.310 nan 0.000 0.576 139 L N 1.376 122.661 121.223 0.103 0.000 2.370 139 L HA 0.506 4.844 4.340 -0.003 0.000 0.266 139 L C 0.598 177.509 176.870 0.068 0.000 1.002 139 L CA -0.920 53.914 54.840 -0.010 0.000 0.818 139 L CB 2.302 44.363 42.059 0.003 0.000 1.325 139 L HN 0.994 nan 8.230 nan 0.000 0.418 140 S N 0.908 116.583 115.700 -0.042 0.000 2.617 140 S HA 0.359 4.827 4.470 -0.003 0.000 0.259 140 S C 0.272 174.884 174.600 0.021 0.000 1.301 140 S CA -0.757 57.493 58.200 0.085 0.000 0.984 140 S CB 1.285 64.491 63.200 0.009 0.000 0.954 140 S HN 0.511 nan 8.310 nan 0.000 0.572 141 V N -0.488 119.442 119.914 0.027 0.000 3.032 141 V HA 0.559 4.677 4.120 -0.003 0.000 0.307 141 V C 0.717 176.788 176.094 -0.038 0.000 1.097 141 V CA -0.482 61.808 62.300 -0.017 0.000 1.191 141 V CB -1.073 30.743 31.823 -0.010 0.000 0.964 141 V HN 1.287 nan 8.190 nan 0.000 0.494 142 A N 4.225 127.001 122.820 -0.075 0.000 2.462 142 A HA 0.513 4.831 4.320 -0.003 0.000 0.243 142 A C 0.958 178.514 177.584 -0.046 0.000 1.076 142 A CA 0.356 52.345 52.037 -0.081 0.000 0.773 142 A CB -0.391 18.534 19.000 -0.126 0.000 1.010 142 A HN 2.104 nan 8.150 nan 0.000 0.493 143 S N 2.595 118.269 115.700 -0.042 0.000 2.553 143 S HA 0.054 4.522 4.470 -0.003 0.000 0.271 143 S C 0.152 174.739 174.600 -0.021 0.000 1.362 143 S CA 0.239 58.422 58.200 -0.028 0.000 1.010 143 S CB -0.026 63.146 63.200 -0.047 0.000 0.865 143 S HN 0.637 nan 8.310 nan 0.000 0.543 144 K N 2.354 122.748 120.400 -0.009 0.000 2.527 144 K HA 0.120 4.438 4.320 -0.003 0.000 0.278 144 K C -2.061 174.543 176.600 0.005 0.000 0.981 144 K CA -0.729 55.555 56.287 -0.005 0.000 1.009 144 K CB -0.193 32.307 32.500 0.000 0.000 0.895 144 K HN 0.564 nan 8.250 nan 0.000 0.493 145 P HA 0.170 nan 4.420 nan 0.000 0.276 145 P C -0.559 176.766 177.300 0.042 0.000 1.244 145 P CA -0.333 62.780 63.100 0.022 0.000 0.801 145 P CB 0.528 32.227 31.700 -0.002 0.000 1.006 146 I N -2.692 117.929 120.570 0.085 0.000 2.957 146 I HA 0.694 4.862 4.170 -0.003 0.000 0.310 146 I C -0.857 175.319 176.117 0.098 0.000 1.063 146 I CA -0.729 60.629 61.300 0.096 0.000 1.033 146 I CB 2.374 40.451 38.000 0.127 0.000 1.230 146 I HN 0.042 nan 8.210 nan 0.000 0.447 147 T N 3.223 117.819 114.554 0.070 0.000 2.812 147 T HA 0.781 5.129 4.350 -0.003 0.000 0.282 147 T C -0.537 174.210 174.700 0.078 0.000 0.990 147 T CA -0.517 61.609 62.100 0.044 0.000 0.960 147 T CB 1.455 70.316 68.868 -0.012 0.000 0.948 147 T HN 0.876 nan 8.240 nan 0.000 0.438 148 A N 3.164 126.071 122.820 0.145 0.000 2.371 148 A HA 0.799 5.117 4.320 -0.003 0.000 0.311 148 A C -0.622 177.029 177.584 0.113 0.000 1.068 148 A CA -0.860 51.252 52.037 0.126 0.000 0.744 148 A CB 1.435 20.587 19.000 0.253 0.000 1.239 148 A HN 0.684 nan 8.150 nan 0.000 0.435 149 K N 1.692 122.078 120.400 -0.023 0.000 2.323 149 K HA 0.503 4.821 4.320 -0.003 0.000 0.259 149 K C 0.025 176.642 176.600 0.028 0.000 0.947 149 K CA -0.305 55.990 56.287 0.015 0.000 0.819 149 K CB 1.094 33.578 32.500 -0.026 0.000 1.109 149 K HN 0.868 nan 8.250 nan 0.000 0.429 150 T N 0.441 115.115 114.554 0.200 0.000 2.900 150 T HA 0.070 4.418 4.350 -0.003 0.000 0.307 150 T C 0.694 175.544 174.700 0.251 0.000 1.065 150 T CA -0.700 61.569 62.100 0.282 0.000 1.105 150 T CB 0.900 69.947 68.868 0.298 0.000 0.979 150 T HN 0.576 nan 8.240 nan 0.000 0.544 151 S N 1.239 117.131 115.700 0.321 0.000 2.634 151 S HA 0.598 5.066 4.470 -0.003 0.000 0.261 151 S C 0.564 175.247 174.600 0.139 0.000 1.271 151 S CA -0.742 57.594 58.200 0.228 0.000 0.985 151 S CB 0.145 63.459 63.200 0.189 0.000 0.968 151 S HN 1.263 nan 8.310 nan 0.000 0.568 152 A N 0.616 123.498 122.820 0.103 0.000 2.425 152 A HA 0.411 4.729 4.320 -0.003 0.000 0.242 152 A C 0.388 178.010 177.584 0.064 0.000 1.077 152 A CA -0.408 51.674 52.037 0.074 0.000 0.781 152 A CB -0.280 18.756 19.000 0.060 0.000 1.020 152 A HN 0.899 nan 8.150 nan 0.000 0.494 153 K N 2.633 123.067 120.400 0.055 0.000 2.447 153 K HA 0.224 4.542 4.320 -0.003 0.000 0.281 153 K C -2.084 174.538 176.600 0.037 0.000 1.031 153 K CA -0.753 55.562 56.287 0.046 0.000 1.019 153 K CB 0.270 32.796 32.500 0.043 0.000 0.918 153 K HN 0.511 nan 8.250 nan 0.000 0.476 154 P HA -0.004 nan 4.420 nan 0.000 0.274 154 P C -1.082 176.233 177.300 0.025 0.000 1.246 154 P CA -0.467 62.648 63.100 0.024 0.000 0.795 154 P CB 0.612 32.320 31.700 0.014 0.000 1.006 155 Q N 1.137 120.952 119.800 0.025 0.000 2.297 155 Q HA 0.152 4.489 4.340 -0.003 0.000 0.267 155 Q C -0.676 175.339 176.000 0.025 0.000 1.006 155 Q CA -0.204 55.615 55.803 0.028 0.000 0.896 155 Q CB 0.194 28.950 28.738 0.031 0.000 1.186 155 Q HN 0.259 nan 8.270 nan 0.000 0.392 156 I N 5.041 125.628 120.570 0.029 0.000 2.331 156 I HA 0.250 4.418 4.170 -0.003 0.000 0.292 156 I C -0.290 175.854 176.117 0.044 0.000 0.998 156 I CA -0.611 60.705 61.300 0.027 0.000 1.267 156 I CB 1.214 39.229 38.000 0.025 0.000 1.386 156 I HN 0.391 nan 8.210 nan 0.000 0.476 157 V N 6.651 126.588 119.914 0.038 0.000 2.407 157 V HA 0.351 4.469 4.120 -0.003 0.000 0.291 157 V C 0.108 176.233 176.094 0.053 0.000 1.018 157 V CA -0.758 61.588 62.300 0.076 0.000 0.842 157 V CB 1.831 33.672 31.823 0.031 0.000 0.996 157 V HN 0.686 nan 8.190 nan 0.000 0.426 158 N N 3.453 122.218 118.700 0.108 0.000 2.419 158 N HA 0.208 4.946 4.740 -0.003 0.000 0.277 158 N C 0.927 176.512 175.510 0.125 0.000 1.006 158 N CA -0.319 52.770 53.050 0.065 0.000 0.923 158 N CB 2.245 40.764 38.487 0.054 0.000 1.140 158 N HN 0.488 nan 8.380 nan 0.000 0.488 159 V N 3.144 123.058 119.914 0.001 0.000 2.759 159 V HA -0.106 4.012 4.120 -0.003 0.000 0.256 159 V C 1.980 178.141 176.094 0.112 0.000 1.080 159 V CA 1.201 63.504 62.300 0.006 0.000 1.101 159 V CB -0.516 31.196 31.823 -0.185 0.000 0.698 159 V HN 0.562 nan 8.190 nan 0.000 0.477 160 R N 0.742 121.284 120.500 0.069 0.000 2.127 160 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 160 R C 1.862 178.221 176.300 0.099 0.000 1.134 160 R CA 1.840 58.003 56.100 0.105 0.000 0.975 160 R CB -0.566 29.791 30.300 0.095 0.000 0.865 160 R HN 0.527 nan 8.270 nan 0.000 0.447 161 D N -0.446 120.017 120.400 0.105 0.000 2.350 161 D HA -0.112 4.526 4.640 -0.003 0.000 0.216 161 D C 0.606 176.777 176.300 -0.214 0.000 0.968 161 D CA 1.065 55.041 54.000 -0.041 0.000 0.894 161 D CB 0.024 40.777 40.800 -0.078 0.000 0.909 161 D HN 0.249 nan 8.370 nan 0.000 0.520 162 F N -1.159 118.787 119.950 -0.006 0.000 2.661 162 F HA 0.334 4.859 4.527 -0.003 0.000 0.306 162 F C 1.709 177.511 175.800 0.004 0.000 1.094 162 F CA -0.135 57.862 58.000 -0.004 0.000 1.254 162 F CB 1.112 40.104 39.000 -0.013 0.000 1.040 162 F HN -0.009 nan 8.300 nan 0.000 0.562 163 G N 0.544 109.421 108.800 0.128 0.000 2.179 163 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.220 163 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.220 163 G C 0.302 175.270 174.900 0.113 0.000 0.990 163 G CA -0.319 44.838 45.100 0.095 0.000 0.646 163 G HN 0.547 nan 8.290 nan 0.000 0.517 164 A N 0.030 122.936 122.820 0.143 0.000 2.477 164 A HA 0.675 4.992 4.320 -0.003 0.000 0.246 164 A C 0.241 177.981 177.584 0.260 0.000 1.078 164 A CA 0.741 52.890 52.037 0.188 0.000 0.770 164 A CB 0.493 19.565 19.000 0.120 0.000 1.011 164 A HN 1.484 nan 8.150 nan 0.000 0.494 165 I N 1.512 122.225 120.570 0.239 0.000 2.608 165 I HA 0.333 4.501 4.170 -0.003 0.000 0.295 165 I C -0.541 175.488 176.117 -0.146 0.000 1.049 165 I CA -0.904 60.458 61.300 0.104 0.000 1.063 165 I CB 1.941 39.961 38.000 0.032 0.000 1.248 165 I HN 0.750 nan 8.210 nan 0.000 0.424 166 D N 4.591 124.753 120.400 -0.397 0.000 3.085 166 D HA 0.006 4.644 4.640 -0.003 0.000 0.243 166 D C 0.192 176.281 176.300 -0.352 0.000 1.232 166 D CA -0.308 53.239 54.000 -0.755 0.000 0.913 166 D CB -0.087 40.255 40.800 -0.764 0.000 1.108 166 D HN 0.620 nan 8.370 nan 0.000 0.468 167 D N -1.295 118.969 120.400 -0.227 0.000 2.349 167 D HA 0.100 4.738 4.640 -0.003 0.000 0.214 167 D C 1.729 177.962 176.300 -0.112 0.000 1.063 167 D CA 0.180 54.100 54.000 -0.134 0.000 0.847 167 D CB -0.237 40.516 40.800 -0.079 0.000 0.933 167 D HN 0.294 nan 8.370 nan 0.000 0.513 168 G N 0.672 109.389 108.800 -0.137 0.000 2.205 168 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.269 168 G HA3 -0.416 3.542 3.960 -0.003 0.000 0.269 168 G C 1.070 175.942 174.900 -0.047 0.000 0.977 168 G CA 1.081 46.130 45.100 -0.084 0.000 0.652 168 G HN 0.508 nan 8.290 nan 0.000 0.539 169 K N -1.289 119.085 120.400 -0.044 0.000 2.485 169 K HA 0.119 4.437 4.320 -0.003 0.000 0.200 169 K C 0.772 177.362 176.600 -0.017 0.000 1.344 169 K CA 0.532 56.804 56.287 -0.025 0.000 0.948 169 K CB 0.387 32.873 32.500 -0.024 0.000 1.454 169 K HN 0.224 nan 8.250 nan 0.000 0.502 170 T N 3.038 117.582 114.554 -0.018 0.000 2.902 170 T HA 0.071 4.419 4.350 -0.003 0.000 0.301 170 T C -0.278 174.425 174.700 0.005 0.000 1.012 170 T CA -0.151 61.947 62.100 -0.004 0.000 1.151 170 T CB 0.583 69.452 68.868 0.002 0.000 0.946 170 T HN -0.078 nan 8.240 nan 0.000 0.542 171 L N 4.608 125.833 121.223 0.003 0.000 2.385 171 L HA 0.201 4.539 4.340 -0.003 0.000 0.281 171 L C 1.060 177.937 176.870 0.013 0.000 1.106 171 L CA 0.159 54.998 54.840 -0.001 0.000 0.856 171 L CB -0.041 42.010 42.059 -0.015 0.000 1.186 171 L HN 0.525 nan 8.230 nan 0.000 0.453 172 N N 2.232 120.948 118.700 0.026 0.000 2.322 172 N HA -0.016 4.722 4.740 -0.003 0.000 0.194 172 N C 1.083 176.595 175.510 0.004 0.000 1.126 172 N CA 0.469 53.545 53.050 0.044 0.000 0.845 172 N CB 0.299 38.850 38.487 0.107 0.000 0.976 172 N HN 0.662 nan 8.380 nan 0.000 0.475 173 T N 1.086 115.627 114.554 -0.023 0.000 2.624 173 T HA -0.228 4.119 4.350 -0.003 0.000 0.268 173 T C 1.997 176.684 174.700 -0.022 0.000 1.041 173 T CA 1.508 63.582 62.100 -0.044 0.000 1.159 173 T CB -0.007 68.825 68.868 -0.060 0.000 0.863 173 T HN 0.187 nan 8.240 nan 0.000 0.434 174 K N 1.516 121.915 120.400 -0.001 0.000 2.025 174 K HA 0.108 4.426 4.320 -0.003 0.000 0.207 174 K C 2.433 179.045 176.600 0.020 0.000 1.049 174 K CA 1.308 57.604 56.287 0.015 0.000 0.933 174 K CB -0.811 31.704 32.500 0.024 0.000 0.714 174 K HN 0.274 nan 8.250 nan 0.000 0.438 175 A N 0.748 123.591 122.820 0.039 0.000 1.892 175 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 175 A C 2.232 179.792 177.584 -0.040 0.000 1.188 175 A CA 2.007 54.088 52.037 0.074 0.000 0.631 175 A CB -0.779 18.283 19.000 0.103 0.000 0.822 175 A HN 0.370 nan 8.150 nan 0.000 0.447 176 I N -1.342 119.181 120.570 -0.077 0.000 2.233 176 I HA -0.232 3.936 4.170 -0.003 0.000 0.243 176 I C 2.729 178.737 176.117 -0.180 0.000 1.093 176 I CA 1.552 62.757 61.300 -0.157 0.000 1.380 176 I CB -0.375 37.540 38.000 -0.141 0.000 1.067 176 I HN 0.323 nan 8.210 nan 0.000 0.413 177 Q N 1.170 120.908 119.800 -0.104 0.000 2.077 177 Q HA -0.267 4.071 4.340 -0.003 0.000 0.206 177 Q C 2.154 178.087 176.000 -0.112 0.000 0.989 177 Q CA 1.924 57.688 55.803 -0.065 0.000 0.853 177 Q CB -0.253 28.494 28.738 0.015 0.000 0.907 177 Q HN 0.468 nan 8.270 nan 0.000 0.418 178 Q N -1.007 118.720 119.800 -0.122 0.000 2.096 178 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 178 Q C 2.003 177.701 176.000 -0.504 0.000 0.982 178 Q CA 1.515 57.236 55.803 -0.137 0.000 0.850 178 Q CB -0.304 28.488 28.738 0.090 0.000 0.901 178 Q HN 0.501 nan 8.270 nan 0.000 0.422 179 A N 0.734 122.964 122.820 -0.984 0.000 1.902 179 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 179 A C 2.030 179.295 177.584 -0.531 0.000 1.181 179 A CA 1.187 52.423 52.037 -1.336 0.000 0.623 179 A CB -0.639 17.730 19.000 -1.053 0.000 0.818 179 A HN 0.316 nan 8.150 nan 0.000 0.443 180 I N 0.063 120.439 120.570 -0.323 0.000 2.163 180 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 180 I C 1.844 177.898 176.117 -0.104 0.000 1.085 180 I CA 1.626 62.827 61.300 -0.165 0.000 1.347 180 I CB -0.493 37.445 38.000 -0.104 0.000 1.044 180 I HN 0.238 nan 8.210 nan 0.000 0.408 181 D N 0.359 120.701 120.400 -0.097 0.000 2.144 181 D HA -0.160 4.478 4.640 -0.003 0.000 0.199 181 D C 2.350 178.639 176.300 -0.018 0.000 0.984 181 D CA 1.763 55.742 54.000 -0.035 0.000 0.834 181 D CB -0.268 40.521 40.800 -0.018 0.000 0.955 181 D HN 0.369 nan 8.370 nan 0.000 0.465 182 S N -0.597 115.080 115.700 -0.039 0.000 2.481 182 S HA -0.074 4.394 4.470 -0.003 0.000 0.231 182 S C 1.151 175.766 174.600 0.026 0.000 0.996 182 S CA -0.210 58.011 58.200 0.035 0.000 0.942 182 S CB -0.566 62.723 63.200 0.148 0.000 0.768 182 S HN 0.142 nan 8.310 nan 0.000 0.520 183 c N 3.412 122.005 118.600 -0.012 0.000 2.523 183 c HA 0.210 4.778 4.570 -0.003 0.000 0.406 183 c C 0.954 175.055 174.090 0.020 0.000 1.449 183 c CA -0.238 56.092 56.329 0.000 0.000 1.588 183 c CB -0.937 41.564 42.510 -0.015 0.000 2.514 183 c HN 0.549 nan 8.230 nan 0.000 0.606 184 K N 4.431 124.846 120.400 0.026 0.000 2.126 184 K HA 0.270 4.588 4.320 -0.003 0.000 0.257 184 K C -2.315 174.302 176.600 0.027 0.000 1.007 184 K CA -1.104 55.200 56.287 0.029 0.000 0.928 184 K CB 0.214 32.732 32.500 0.031 0.000 1.013 184 K HN 0.352 nan 8.250 nan 0.000 0.473 185 P HA -0.132 nan 4.420 nan 0.000 0.257 185 P C 0.421 177.739 177.300 0.030 0.000 1.162 185 P CA 1.325 64.445 63.100 0.034 0.000 0.762 185 P CB 0.236 31.958 31.700 0.036 0.000 0.753 186 G N 1.986 110.802 108.800 0.026 0.000 2.176 186 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.253 186 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.253 186 G C 0.457 175.364 174.900 0.012 0.000 0.979 186 G CA -0.134 44.978 45.100 0.019 0.000 0.641 186 G HN 0.866 nan 8.290 nan 0.000 0.530 187 c N 0.108 118.715 118.600 0.012 0.000 2.702 187 c HA 0.680 5.248 4.570 -0.003 0.000 0.411 187 c C 0.952 175.039 174.090 -0.004 0.000 1.286 187 c CA -0.676 55.657 56.329 0.007 0.000 1.979 187 c CB 0.458 42.971 42.510 0.004 0.000 2.728 187 c HN 0.687 nan 8.230 nan 0.000 0.652 188 R N 2.550 123.047 120.500 -0.005 0.000 2.246 188 R HA 0.551 4.889 4.340 -0.003 0.000 0.332 188 R C -1.084 175.199 176.300 -0.027 0.000 0.974 188 R CA -0.429 55.662 56.100 -0.015 0.000 0.837 188 R CB 0.912 31.208 30.300 -0.007 0.000 1.145 188 R HN 0.825 nan 8.270 nan 0.000 0.467 189 V N 5.083 124.966 119.914 -0.051 0.000 2.455 189 V HA 0.134 4.252 4.120 -0.003 0.000 0.273 189 V C 0.152 176.196 176.094 -0.083 0.000 1.045 189 V CA -0.103 62.149 62.300 -0.079 0.000 0.976 189 V CB 1.241 32.992 31.823 -0.119 0.000 0.993 189 V HN 0.705 nan 8.190 nan 0.000 0.475 190 E N 5.225 125.379 120.200 -0.077 0.000 2.175 190 E HA 0.476 4.824 4.350 -0.003 0.000 0.278 190 E C -0.725 175.792 176.600 -0.139 0.000 0.969 190 E CA -0.445 55.906 56.400 -0.081 0.000 0.796 190 E CB 2.599 32.273 29.700 -0.044 0.000 1.104 190 E HN 0.527 nan 8.360 nan 0.000 0.395 191 I N 5.163 125.632 120.570 -0.168 0.000 2.330 191 I HA 0.213 4.381 4.170 -0.003 0.000 0.286 191 I C -2.191 173.834 176.117 -0.152 0.000 1.025 191 I CA -2.054 59.079 61.300 -0.277 0.000 1.197 191 I CB 1.041 38.852 38.000 -0.315 0.000 1.358 191 I HN 0.090 nan 8.210 nan 0.000 0.467 192 P HA 0.163 nan 4.420 nan 0.000 0.286 192 P C -0.256 177.137 177.300 0.155 0.000 1.293 192 P CA -0.470 62.651 63.100 0.035 0.000 0.770 192 P CB 0.498 32.236 31.700 0.064 0.000 1.206 193 A N -0.311 122.586 122.820 0.128 0.000 2.555 193 A HA 0.446 4.764 4.320 -0.003 0.000 0.233 193 A C 0.767 178.447 177.584 0.160 0.000 1.060 193 A CA 1.233 53.340 52.037 0.118 0.000 0.759 193 A CB -1.605 17.430 19.000 0.058 0.000 0.995 193 A HN 0.872 nan 8.150 nan 0.000 0.506 194 G N -0.044 108.801 108.800 0.074 0.000 2.459 194 G HA2 0.317 4.275 3.960 -0.003 0.000 0.685 194 G HA3 0.317 4.275 3.960 -0.003 0.000 0.685 194 G C -0.535 174.284 174.900 -0.134 0.000 1.303 194 G CA -0.354 44.692 45.100 -0.089 0.000 0.907 194 G HN 1.293 nan 8.290 nan 0.000 0.632 195 T N 1.343 115.727 114.554 -0.283 0.000 2.743 195 T HA 0.568 4.916 4.350 -0.003 0.000 0.292 195 T C -0.838 173.647 174.700 -0.358 0.000 0.972 195 T CA 0.120 62.114 62.100 -0.176 0.000 0.967 195 T CB 0.625 69.433 68.868 -0.101 0.000 0.926 195 T HN 0.439 nan 8.240 nan 0.000 0.459 196 Y N 2.407 122.692 120.300 -0.025 0.000 2.478 196 Y HA 0.376 4.924 4.550 -0.004 0.000 0.329 196 Y C 0.639 176.517 175.900 -0.036 0.000 0.967 196 Y CA -1.038 57.044 58.100 -0.029 0.000 1.255 196 Y CB 0.979 39.418 38.460 -0.036 0.000 1.103 196 Y HN 0.463 nan 8.280 nan 0.000 0.497 197 K N 2.110 122.547 120.400 0.061 0.000 2.326 197 K HA 0.463 4.781 4.320 -0.003 0.000 0.275 197 K C -0.307 176.308 176.600 0.026 0.000 1.018 197 K CA 0.088 56.393 56.287 0.030 0.000 0.962 197 K CB 0.649 33.151 32.500 0.004 0.000 0.953 197 K HN 0.613 nan 8.250 nan 0.000 0.475 198 S N 1.705 117.398 115.700 -0.012 0.000 2.537 198 S HA 0.549 5.016 4.470 -0.003 0.000 0.271 198 S C -0.549 173.968 174.600 -0.139 0.000 1.148 198 S CA -0.508 57.655 58.200 -0.061 0.000 0.868 198 S CB 1.306 64.467 63.200 -0.064 0.000 1.115 198 S HN 0.837 nan 8.310 nan 0.000 0.461 199 G N 1.296 109.956 108.800 -0.234 0.000 2.525 199 G HA2 0.624 4.582 3.960 -0.003 0.000 0.287 199 G HA3 0.624 4.582 3.960 -0.003 0.000 0.287 199 G C 0.273 174.895 174.900 -0.465 0.000 1.350 199 G CA -0.203 44.586 45.100 -0.519 0.000 1.039 199 G HN 1.373 nan 8.290 nan 0.000 0.513 200 A N -0.919 121.522 122.820 -0.631 0.000 2.591 200 A HA 0.330 4.648 4.320 -0.003 0.000 0.244 200 A C 0.161 177.483 177.584 -0.437 0.000 1.031 200 A CA 0.550 52.314 52.037 -0.455 0.000 0.767 200 A CB -0.518 18.251 19.000 -0.386 0.000 0.942 200 A HN 0.498 nan 8.150 nan 0.000 0.514 201 L N 1.667 122.576 121.223 -0.523 0.000 2.334 201 L HA 0.581 4.919 4.340 -0.003 0.000 0.273 201 L C -0.908 175.572 176.870 -0.650 0.000 1.013 201 L CA -0.496 54.100 54.840 -0.407 0.000 0.816 201 L CB 1.784 43.692 42.059 -0.252 0.000 1.278 201 L HN 0.839 nan 8.230 nan 0.000 0.431 202 W N 3.325 124.568 121.300 -0.094 0.000 2.393 202 W HA 0.567 5.224 4.660 -0.004 0.000 0.315 202 W C -0.517 175.939 176.519 -0.105 0.000 1.009 202 W CA -0.345 56.947 57.345 -0.088 0.000 1.313 202 W CB 0.846 30.284 29.460 -0.037 0.000 1.269 202 W HN 0.189 nan 8.180 nan 0.000 0.420 203 L N 3.965 125.173 121.223 -0.025 0.000 2.476 203 L HA 0.434 4.772 4.340 -0.003 0.000 0.255 203 L C 0.632 177.494 176.870 -0.014 0.000 1.218 203 L CA -0.364 54.430 54.840 -0.076 0.000 0.819 203 L CB 0.483 42.432 42.059 -0.184 0.000 1.119 203 L HN 0.434 nan 8.230 nan 0.000 0.485 204 K N -0.817 119.604 120.400 0.036 0.000 2.439 204 K HA 0.537 4.855 4.320 -0.003 0.000 0.260 204 K C -0.884 175.827 176.600 0.185 0.000 1.032 204 K CA -0.888 55.516 56.287 0.195 0.000 0.882 204 K CB 1.397 33.993 32.500 0.161 0.000 1.420 204 K HN 0.359 nan 8.250 nan 0.000 0.455 205 S N 1.060 116.930 115.700 0.284 0.000 2.576 205 S HA 0.027 4.494 4.470 -0.003 0.000 0.272 205 S C -0.488 174.177 174.600 0.109 0.000 1.352 205 S CA 0.224 58.546 58.200 0.203 0.000 1.021 205 S CB -0.144 63.164 63.200 0.179 0.000 0.887 205 S HN 0.827 nan 8.310 nan 0.000 0.542 206 D N 0.245 120.698 120.400 0.088 0.000 2.716 206 D HA -0.160 4.478 4.640 -0.003 0.000 0.239 206 D C -0.306 176.017 176.300 0.037 0.000 1.125 206 D CA 1.090 55.125 54.000 0.059 0.000 0.681 206 D CB -1.380 39.455 40.800 0.058 0.000 1.070 206 D HN 0.645 nan 8.370 nan 0.000 0.432 207 M N -3.436 116.180 119.600 0.027 0.000 2.683 207 M HA 0.608 5.086 4.480 -0.003 0.000 0.274 207 M C -0.909 175.389 176.300 -0.004 0.000 1.272 207 M CA -0.741 54.562 55.300 0.005 0.000 0.833 207 M CB 2.526 35.123 32.600 -0.005 0.000 1.708 207 M HN -0.242 nan 8.290 nan 0.000 0.463 208 T N 2.221 116.766 114.554 -0.015 0.000 2.807 208 T HA 0.633 4.981 4.350 -0.003 0.000 0.279 208 T C -1.358 173.316 174.700 -0.043 0.000 0.993 208 T CA -0.561 61.529 62.100 -0.016 0.000 0.970 208 T CB 1.536 70.401 68.868 -0.005 0.000 0.950 208 T HN 0.606 nan 8.240 nan 0.000 0.441 209 L N 4.298 125.483 121.223 -0.063 0.000 2.262 209 L HA 0.573 4.911 4.340 -0.003 0.000 0.288 209 L C -0.345 176.472 176.870 -0.089 0.000 1.035 209 L CA -0.414 54.365 54.840 -0.101 0.000 0.820 209 L CB 0.516 42.485 42.059 -0.150 0.000 1.204 209 L HN 0.514 nan 8.230 nan 0.000 0.424 210 N N 4.320 122.974 118.700 -0.077 0.000 2.444 210 N HA 0.451 5.189 4.740 -0.003 0.000 0.262 210 N C -1.427 174.039 175.510 -0.074 0.000 0.974 210 N CA -0.330 52.688 53.050 -0.053 0.000 0.933 210 N CB 0.843 39.315 38.487 -0.025 0.000 1.137 210 N HN 0.558 nan 8.380 nan 0.000 0.498 211 L N 3.094 124.276 121.223 -0.069 0.000 2.268 211 L HA 0.327 4.665 4.340 -0.003 0.000 0.289 211 L C 0.827 177.683 176.870 -0.022 0.000 1.064 211 L CA -0.358 54.443 54.840 -0.066 0.000 0.824 211 L CB 0.711 42.715 42.059 -0.091 0.000 1.202 211 L HN 0.439 nan 8.230 nan 0.000 0.433 212 Q N 1.784 121.573 119.800 -0.019 0.000 2.492 212 Q HA 0.406 4.744 4.340 -0.003 0.000 0.238 212 Q C 0.384 176.390 176.000 0.010 0.000 1.045 212 Q CA -0.451 55.353 55.803 0.001 0.000 0.934 212 Q CB 0.684 29.425 28.738 0.005 0.000 1.276 212 Q HN 0.745 nan 8.270 nan 0.000 0.521 213 A N 0.575 123.400 122.820 0.009 0.000 2.567 213 A HA 0.336 4.654 4.320 -0.003 0.000 0.240 213 A C 1.194 178.788 177.584 0.015 0.000 1.053 213 A CA 0.777 52.818 52.037 0.007 0.000 0.755 213 A CB -0.772 18.228 19.000 -0.000 0.000 0.978 213 A HN 0.976 nan 8.150 nan 0.000 0.507 214 G N 0.889 109.698 108.800 0.014 0.000 2.225 214 G HA2 0.111 4.069 3.960 -0.003 0.000 0.254 214 G HA3 0.111 4.069 3.960 -0.003 0.000 0.254 214 G C 0.651 175.578 174.900 0.045 0.000 0.988 214 G CA 0.563 45.676 45.100 0.022 0.000 0.625 214 G HN 2.258 nan 8.290 nan 0.000 0.527 215 A N -0.001 122.852 122.820 0.056 0.000 2.425 215 A HA 0.719 5.037 4.320 -0.003 0.000 0.249 215 A C 0.146 177.771 177.584 0.068 0.000 1.084 215 A CA 0.364 52.458 52.037 0.095 0.000 0.781 215 A CB 0.288 19.324 19.000 0.060 0.000 1.019 215 A HN 0.944 nan 8.150 nan 0.000 0.490 216 I N 2.406 123.036 120.570 0.100 0.000 2.500 216 I HA 0.188 4.356 4.170 -0.003 0.000 0.286 216 I C -0.983 175.189 176.117 0.091 0.000 1.063 216 I CA -0.531 60.804 61.300 0.059 0.000 1.062 216 I CB 1.816 39.837 38.000 0.036 0.000 1.223 216 I HN 0.548 nan 8.210 nan 0.000 0.435 217 L N 7.487 128.731 121.223 0.034 0.000 2.278 217 L HA 0.454 4.792 4.340 -0.003 0.000 0.287 217 L C -0.914 175.958 176.870 0.003 0.000 1.072 217 L CA -0.150 54.702 54.840 0.020 0.000 0.819 217 L CB 0.947 42.968 42.059 -0.064 0.000 1.176 217 L HN 0.516 nan 8.230 nan 0.000 0.435 218 L N 5.535 126.771 121.223 0.023 0.000 2.287 218 L HA 0.703 5.041 4.340 -0.003 0.000 0.287 218 L C 0.496 177.375 176.870 0.014 0.000 1.022 218 L CA -0.057 54.790 54.840 0.012 0.000 0.814 218 L CB 1.303 43.370 42.059 0.013 0.000 1.217 218 L HN 0.663 nan 8.230 nan 0.000 0.420 219 G N 2.876 111.689 108.800 0.022 0.000 2.340 219 G HA2 0.198 4.156 3.960 -0.003 0.000 0.245 219 G HA3 0.198 4.156 3.960 -0.003 0.000 0.245 219 G C 0.038 174.992 174.900 0.091 0.000 1.294 219 G CA -0.052 45.100 45.100 0.085 0.000 0.896 219 G HN 0.794 nan 8.290 nan 0.000 0.522 220 S N 0.592 116.355 115.700 0.105 0.000 2.558 220 S HA -0.032 4.436 4.470 -0.003 0.000 0.291 220 S C 1.647 176.346 174.600 0.165 0.000 1.306 220 S CA 0.327 58.582 58.200 0.091 0.000 1.056 220 S CB 0.555 63.755 63.200 0.001 0.000 0.836 220 S HN 0.761 nan 8.310 nan 0.000 0.504 221 E N 3.290 123.533 120.200 0.071 0.000 2.481 221 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 221 E C 0.028 176.654 176.600 0.044 0.000 1.047 221 E CA 0.144 56.559 56.400 0.025 0.000 0.867 221 E CB -0.306 29.385 29.700 -0.015 0.000 0.858 221 E HN 0.499 nan 8.360 nan 0.000 0.513 222 N N 2.437 121.192 118.700 0.093 0.000 2.408 222 N HA 0.106 4.843 4.740 -0.003 0.000 0.257 222 N C -1.962 173.642 175.510 0.156 0.000 1.064 222 N CA -2.324 50.772 53.050 0.078 0.000 0.952 222 N CB 1.587 40.098 38.487 0.041 0.000 1.093 222 N HN -0.204 nan 8.380 nan 0.000 0.490 223 P HA -0.096 nan 4.420 nan 0.000 0.218 223 P C 0.283 177.674 177.300 0.152 0.000 1.146 223 P CA 1.037 64.212 63.100 0.124 0.000 0.813 223 P CB 0.365 32.080 31.700 0.024 0.000 0.778 224 D N -0.835 119.616 120.400 0.084 0.000 2.310 224 D HA -0.112 4.525 4.640 -0.003 0.000 0.212 224 D C 1.038 177.351 176.300 0.022 0.000 0.965 224 D CA 0.949 54.979 54.000 0.050 0.000 0.879 224 D CB -0.525 40.288 40.800 0.022 0.000 0.921 224 D HN 0.239 nan 8.370 nan 0.000 0.510 225 D N -0.659 119.730 120.400 -0.018 0.000 2.349 225 D HA -0.057 4.580 4.640 -0.003 0.000 0.224 225 D C -0.143 175.840 176.300 -0.528 0.000 1.029 225 D CA 0.249 54.093 54.000 -0.261 0.000 0.879 225 D CB 0.094 40.674 40.800 -0.367 0.000 0.906 225 D HN 0.355 nan 8.370 nan 0.000 0.528 226 Y N 1.192 121.499 120.300 0.012 0.000 2.805 226 Y HA 0.273 4.821 4.550 -0.003 0.000 0.339 226 Y C -1.916 174.026 175.900 0.069 0.000 1.012 226 Y CA -2.151 55.963 58.100 0.024 0.000 1.262 226 Y CB 1.206 39.650 38.460 -0.026 0.000 1.100 226 Y HN -0.124 nan 8.280 nan 0.000 0.559 227 P HA 0.158 nan 4.420 nan 0.000 0.302 227 P C -0.073 177.368 177.300 0.235 0.000 1.301 227 P CA -0.503 62.716 63.100 0.197 0.000 0.745 227 P CB 0.648 32.456 31.700 0.180 0.000 1.331 228 A N -0.492 122.431 122.820 0.171 0.000 2.546 228 A HA 0.381 4.699 4.320 -0.003 0.000 0.243 228 A C 1.290 179.039 177.584 0.275 0.000 1.063 228 A CA 0.709 52.836 52.037 0.151 0.000 0.757 228 A CB -0.927 18.122 19.000 0.082 0.000 0.991 228 A HN 0.653 nan 8.150 nan 0.000 0.503 229 G N 0.804 109.757 108.800 0.255 0.000 2.598 229 G HA2 0.484 4.442 3.960 -0.003 0.000 0.225 229 G HA3 0.484 4.442 3.960 -0.003 0.000 0.225 229 G C -0.041 175.106 174.900 0.412 0.000 1.631 229 G CA 0.674 46.022 45.100 0.413 0.000 0.821 229 G HN 1.405 nan 8.290 nan 0.000 0.610 230 Y N -1.682 118.679 120.300 0.103 0.000 2.662 230 Y HA 0.763 5.312 4.550 -0.003 0.000 0.334 230 Y C -0.955 174.964 175.900 0.032 0.000 1.185 230 Y CA -1.664 56.480 58.100 0.073 0.000 1.074 230 Y CB 0.896 39.399 38.460 0.071 0.000 1.330 230 Y HN 0.122 nan 8.280 nan 0.000 0.458 231 R N 2.059 122.557 120.500 -0.002 0.000 2.346 231 R HA 0.357 4.695 4.340 -0.003 0.000 0.311 231 R C 0.570 176.885 176.300 0.025 0.000 0.983 231 R CA -0.853 55.187 56.100 -0.100 0.000 0.880 231 R CB 1.781 32.061 30.300 -0.032 0.000 1.100 231 R HN 0.828 nan 8.270 nan 0.000 0.453 232 L N 3.323 124.481 121.223 -0.109 0.000 1.971 232 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 232 L C -0.245 176.382 176.870 -0.405 0.000 1.072 232 L CA 1.971 56.707 54.840 -0.174 0.000 0.758 232 L CB -0.149 41.675 42.059 -0.392 0.000 0.889 232 L HN 0.463 nan 8.230 nan 0.000 0.433 233 Y N -2.164 118.050 120.300 -0.144 0.000 2.598 233 Y HA 0.411 4.959 4.550 -0.004 0.000 0.340 233 Y C -1.491 174.200 175.900 -0.348 0.000 1.038 233 Y CA -2.712 55.158 58.100 -0.384 0.000 1.100 233 Y CB -0.395 37.462 38.460 -1.006 0.000 1.281 233 Y HN -0.200 nan 8.280 nan 0.000 0.488 234 P HA -0.182 nan 4.420 nan 0.000 0.217 234 P C 0.428 177.756 177.300 0.047 0.000 1.148 234 P CA 1.841 64.947 63.100 0.010 0.000 0.828 234 P CB -0.126 31.641 31.700 0.111 0.000 0.783 235 Y N -3.327 117.068 120.300 0.157 0.000 2.461 235 Y HA 0.427 4.975 4.550 -0.004 0.000 0.277 235 Y C 0.501 176.495 175.900 0.157 0.000 1.182 235 Y CA -0.799 57.383 58.100 0.137 0.000 1.276 235 Y CB -1.077 37.458 38.460 0.125 0.000 1.087 235 Y HN -0.300 nan 8.280 nan 0.000 0.519 236 S N 1.384 117.093 115.700 0.016 0.000 2.531 236 S HA 0.069 4.537 4.470 -0.003 0.000 0.279 236 S C 1.280 175.920 174.600 0.066 0.000 1.305 236 S CA 0.317 58.554 58.200 0.062 0.000 1.058 236 S CB 0.919 64.092 63.200 -0.045 0.000 0.899 236 S HN 0.643 nan 8.310 nan 0.000 0.493 237 T N -0.230 114.373 114.554 0.083 0.000 3.037 237 T HA 0.297 4.645 4.350 -0.003 0.000 0.251 237 T C 0.410 175.121 174.700 0.019 0.000 1.079 237 T CA 0.178 62.313 62.100 0.059 0.000 1.067 237 T CB -0.279 68.632 68.868 0.072 0.000 0.948 237 T HN 0.503 nan 8.240 nan 0.000 0.496 238 I N 2.299 122.867 120.570 -0.002 0.000 2.330 238 I HA 0.403 4.571 4.170 -0.003 0.000 0.289 238 I C -0.129 175.934 176.117 -0.090 0.000 1.001 238 I CA -1.053 60.225 61.300 -0.038 0.000 1.193 238 I CB 1.607 39.585 38.000 -0.037 0.000 1.345 238 I HN 0.071 nan 8.210 nan 0.000 0.461 239 E N 6.833 126.981 120.200 -0.087 0.000 2.415 239 E HA 0.119 4.467 4.350 -0.003 0.000 0.263 239 E C -0.548 175.941 176.600 -0.184 0.000 0.995 239 E CA 0.165 56.490 56.400 -0.125 0.000 0.915 239 E CB 0.631 30.294 29.700 -0.062 0.000 0.951 239 E HN 0.383 nan 8.360 nan 0.000 0.449 240 R N 5.256 125.560 120.500 -0.326 0.000 2.598 240 R HA 0.411 4.749 4.340 -0.003 0.000 0.279 240 R C -2.012 174.182 176.300 -0.177 0.000 0.984 240 R CA -2.008 53.883 56.100 -0.349 0.000 0.999 240 R CB 1.019 30.918 30.300 -0.670 0.000 1.114 240 R HN 0.562 nan 8.270 nan 0.000 0.493 241 P HA 0.048 nan 4.420 nan 0.000 0.274 241 P C -0.751 176.640 177.300 0.152 0.000 1.246 241 P CA -0.307 62.818 63.100 0.040 0.000 0.795 241 P CB 0.572 32.276 31.700 0.006 0.000 1.006 242 A N 2.031 124.988 122.820 0.228 0.000 2.561 242 A HA 0.186 4.504 4.320 -0.003 0.000 0.234 242 A C 0.839 178.494 177.584 0.118 0.000 1.055 242 A CA 0.334 52.469 52.037 0.164 0.000 0.756 242 A CB -0.803 18.256 19.000 0.097 0.000 0.986 242 A HN 0.544 nan 8.150 nan 0.000 0.505 243 S N 0.216 115.913 115.700 -0.006 0.000 2.640 243 S HA 0.238 4.705 4.470 -0.003 0.000 0.262 243 S C 1.465 176.065 174.600 0.000 0.000 1.232 243 S CA -0.154 58.033 58.200 -0.021 0.000 0.988 243 S CB 0.397 63.542 63.200 -0.091 0.000 1.034 243 S HN 0.790 nan 8.310 nan 0.000 0.569 244 L N 0.700 121.930 121.223 0.011 0.000 2.056 244 L HA 0.274 4.612 4.340 -0.003 0.000 0.207 244 L C 0.160 176.910 176.870 -0.201 0.000 1.078 244 L CA 1.866 56.714 54.840 0.012 0.000 0.749 244 L CB -0.352 41.712 42.059 0.007 0.000 0.901 244 L HN 0.537 nan 8.230 nan 0.000 0.433 245 I N 0.794 121.218 120.570 -0.242 0.000 2.436 245 I HA 0.289 4.456 4.170 -0.003 0.000 0.289 245 I C -0.798 175.107 176.117 -0.353 0.000 1.010 245 I CA -0.432 60.680 61.300 -0.313 0.000 1.098 245 I CB 1.369 39.202 38.000 -0.280 0.000 1.266 245 I HN 0.107 nan 8.210 nan 0.000 0.434 246 N N 5.049 123.476 118.700 -0.454 0.000 2.238 246 N HA 0.653 5.391 4.740 -0.003 0.000 0.302 246 N C -1.042 174.269 175.510 -0.333 0.000 1.072 246 N CA -0.672 52.121 53.050 -0.430 0.000 0.792 246 N CB 2.689 40.757 38.487 -0.699 0.000 1.425 246 N HN 0.561 nan 8.380 nan 0.000 0.478 247 A N 2.521 125.128 122.820 -0.355 0.000 2.664 247 A HA 0.567 4.884 4.320 -0.003 0.000 0.338 247 A C -0.491 176.856 177.584 -0.396 0.000 1.280 247 A CA -0.472 51.166 52.037 -0.665 0.000 0.809 247 A CB -0.352 18.084 19.000 -0.940 0.000 1.114 247 A HN 0.617 nan 8.150 nan 0.000 0.479 248 I N 1.502 122.118 120.570 0.076 0.000 2.466 248 I HA 0.296 4.464 4.170 -0.003 0.000 0.289 248 I C -1.142 175.303 176.117 0.547 0.000 1.026 248 I CA -0.622 60.897 61.300 0.366 0.000 1.078 248 I CB 2.251 40.486 38.000 0.392 0.000 1.249 248 I HN 0.439 nan 8.210 nan 0.000 0.429 249 D N 8.292 128.985 120.400 0.489 0.000 2.303 249 D HA 0.327 4.965 4.640 -0.003 0.000 0.236 249 D C -1.917 174.466 176.300 0.138 0.000 1.068 249 D CA -2.119 52.025 54.000 0.240 0.000 0.830 249 D CB 2.526 43.336 40.800 0.017 0.000 1.109 249 D HN 0.143 nan 8.370 nan 0.000 0.496 250 P HA -0.105 nan 4.420 nan 0.000 0.215 250 P C 0.939 178.270 177.300 0.052 0.000 1.153 250 P CA 0.968 64.105 63.100 0.063 0.000 0.853 250 P CB 0.396 32.099 31.700 0.005 0.000 0.788 251 N N -0.774 117.940 118.700 0.024 0.000 2.171 251 N HA -0.036 4.702 4.740 -0.003 0.000 0.184 251 N C 0.234 175.758 175.510 0.023 0.000 1.021 251 N CA 1.017 54.076 53.050 0.016 0.000 0.854 251 N CB -0.602 37.882 38.487 -0.006 0.000 0.994 251 N HN 0.246 nan 8.380 nan 0.000 0.426 252 N N -0.776 117.934 118.700 0.017 0.000 2.284 252 N HA 0.217 4.955 4.740 -0.003 0.000 0.300 252 N C -0.001 175.542 175.510 0.055 0.000 1.047 252 N CA -0.430 52.630 53.050 0.016 0.000 0.821 252 N CB 1.925 40.391 38.487 -0.035 0.000 1.337 252 N HN -0.034 nan 8.380 nan 0.000 0.482 253 S N -0.262 115.477 115.700 0.065 0.000 2.603 253 S HA 0.062 4.530 4.470 -0.003 0.000 0.232 253 S C 0.359 174.999 174.600 0.066 0.000 1.016 253 S CA -0.465 57.788 58.200 0.088 0.000 0.976 253 S CB -0.216 63.045 63.200 0.102 0.000 0.921 253 S HN 0.576 nan 8.310 nan 0.000 0.516 254 K N 1.615 122.038 120.400 0.039 0.000 2.295 254 K HA 0.359 4.677 4.320 -0.003 0.000 0.270 254 K C -3.080 173.510 176.600 -0.017 0.000 1.011 254 K CA -1.604 54.695 56.287 0.020 0.000 0.953 254 K CB -0.378 32.137 32.500 0.025 0.000 0.956 254 K HN -0.079 nan 8.250 nan 0.000 0.477 255 P HA -0.041 nan 4.420 nan 0.000 0.261 255 P C 0.492 177.747 177.300 -0.074 0.000 1.183 255 P CA 1.179 64.159 63.100 -0.201 0.000 0.761 255 P CB 0.514 31.788 31.700 -0.710 0.000 0.785 256 G N 2.223 111.015 108.800 -0.014 0.000 2.213 256 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.226 256 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.226 256 G C 1.251 176.130 174.900 -0.036 0.000 0.992 256 G CA 0.436 45.545 45.100 0.015 0.000 0.632 256 G HN 0.430 nan 8.290 nan 0.000 0.511 257 T N 0.357 114.865 114.554 -0.076 0.000 2.685 257 T HA 0.039 4.387 4.350 -0.003 0.000 0.268 257 T C 0.878 175.264 174.700 -0.522 0.000 1.034 257 T CA 1.799 63.742 62.100 -0.261 0.000 1.149 257 T CB -0.163 68.570 68.868 -0.226 0.000 0.860 257 T HN 0.425 nan 8.240 nan 0.000 0.449 258 F N 0.119 120.082 119.950 0.021 0.000 2.618 258 F HA 0.647 5.171 4.527 -0.004 0.000 0.332 258 F C 0.292 176.112 175.800 0.032 0.000 1.061 258 F CA -1.508 56.509 58.000 0.028 0.000 0.974 258 F CB 1.562 40.581 39.000 0.031 0.000 1.310 258 F HN -0.118 nan 8.300 nan 0.000 0.491 259 R N -0.081 120.567 120.500 0.246 0.000 2.680 259 R HA 0.488 4.826 4.340 -0.003 0.000 0.269 259 R C -1.497 174.890 176.300 0.145 0.000 1.026 259 R CA -1.058 55.141 56.100 0.164 0.000 0.889 259 R CB 1.235 31.605 30.300 0.117 0.000 1.241 259 R HN 0.633 nan 8.270 nan 0.000 0.463 260 N N 0.972 119.746 118.700 0.123 0.000 2.681 260 N HA -0.161 4.577 4.740 -0.003 0.000 0.259 260 N C -0.998 174.560 175.510 0.080 0.000 1.066 260 N CA 0.984 54.093 53.050 0.098 0.000 0.717 260 N CB -1.051 37.485 38.487 0.083 0.000 0.885 260 N HN 0.589 nan 8.380 nan 0.000 0.547 261 I N 0.960 121.578 120.570 0.080 0.000 2.404 261 I HA 0.342 4.510 4.170 -0.003 0.000 0.293 261 I C 0.472 176.628 176.117 0.065 0.000 0.992 261 I CA -0.540 60.786 61.300 0.044 0.000 1.149 261 I CB 1.392 39.388 38.000 -0.007 0.000 1.315 261 I HN -0.080 nan 8.210 nan 0.000 0.446 262 R N 7.079 127.612 120.500 0.054 0.000 2.621 262 R HA 0.736 5.074 4.340 -0.003 0.000 0.292 262 R C -1.248 175.077 176.300 0.042 0.000 0.969 262 R CA -0.784 55.377 56.100 0.102 0.000 0.887 262 R CB 2.606 32.988 30.300 0.136 0.000 1.180 262 R HN 0.528 nan 8.270 nan 0.000 0.450 263 I N 2.214 122.810 120.570 0.045 0.000 2.478 263 I HA 0.359 4.527 4.170 -0.003 0.000 0.287 263 I C -0.093 176.093 176.117 0.116 0.000 1.042 263 I CA -0.602 60.704 61.300 0.010 0.000 1.067 263 I CB 2.221 40.165 38.000 -0.093 0.000 1.233 263 I HN 0.745 nan 8.210 nan 0.000 0.431 264 T N 1.539 116.142 114.554 0.080 0.000 2.812 264 T HA 0.948 5.296 4.350 -0.003 0.000 0.294 264 T C -0.134 174.620 174.700 0.090 0.000 1.159 264 T CA -0.494 61.664 62.100 0.097 0.000 1.008 264 T CB 2.187 71.101 68.868 0.076 0.000 1.289 264 T HN 1.282 nan 8.240 nan 0.000 0.514 265 G N 0.143 108.982 108.800 0.064 0.000 2.570 265 G HA2 0.197 4.155 3.960 -0.003 0.000 0.686 265 G HA3 0.197 4.155 3.960 -0.003 0.000 0.686 265 G C 0.299 175.225 174.900 0.043 0.000 1.257 265 G CA 0.252 45.375 45.100 0.038 0.000 0.846 265 G HN 1.940 nan 8.290 nan 0.000 0.627 266 S N -0.318 115.392 115.700 0.017 0.000 2.605 266 S HA 0.509 4.977 4.470 -0.003 0.000 0.217 266 S C 1.433 176.040 174.600 0.010 0.000 0.958 266 S CA 0.965 59.166 58.200 0.001 0.000 0.919 266 S CB 0.257 63.446 63.200 -0.017 0.000 0.780 266 S HN 1.981 nan 8.310 nan 0.000 0.507 267 G N 0.855 109.669 108.800 0.023 0.000 2.611 267 G HA2 0.494 4.452 3.960 -0.003 0.000 0.273 267 G HA3 0.494 4.452 3.960 -0.003 0.000 0.273 267 G C -0.773 174.144 174.900 0.027 0.000 1.305 267 G CA -0.453 44.657 45.100 0.016 0.000 1.010 267 G HN 0.345 nan 8.290 nan 0.000 0.509 268 V N 0.106 120.025 119.914 0.010 0.000 2.555 268 V HA 0.406 4.524 4.120 -0.003 0.000 0.302 268 V C -0.210 175.866 176.094 -0.030 0.000 1.038 268 V CA -0.470 61.837 62.300 0.012 0.000 0.887 268 V CB 1.689 33.524 31.823 0.020 0.000 0.991 268 V HN 0.523 nan 8.190 nan 0.000 0.434 269 I N 3.839 124.379 120.570 -0.051 0.000 2.330 269 I HA 0.400 4.568 4.170 -0.003 0.000 0.289 269 I C -0.674 175.417 176.117 -0.043 0.000 1.001 269 I CA -0.129 61.113 61.300 -0.096 0.000 1.193 269 I CB 1.392 39.267 38.000 -0.208 0.000 1.345 269 I HN 0.529 nan 8.210 nan 0.000 0.461 270 D N 4.944 125.324 120.400 -0.033 0.000 2.381 270 D HA 0.270 4.907 4.640 -0.003 0.000 0.235 270 D C 0.930 177.203 176.300 -0.045 0.000 1.068 270 D CA -0.456 53.529 54.000 -0.025 0.000 0.832 270 D CB 2.203 43.008 40.800 0.007 0.000 1.101 270 D HN 0.663 nan 8.370 nan 0.000 0.515 271 G N 3.041 111.795 108.800 -0.076 0.000 2.650 271 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.214 271 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.214 271 G C 1.010 175.846 174.900 -0.106 0.000 1.136 271 G CA -0.049 44.998 45.100 -0.087 0.000 0.789 271 G HN 0.684 nan 8.290 nan 0.000 0.536 272 N N -0.775 117.865 118.700 -0.101 0.000 2.725 272 N HA -0.160 4.578 4.740 -0.003 0.000 0.249 272 N C 1.464 176.862 175.510 -0.187 0.000 1.103 272 N CA 1.208 54.202 53.050 -0.094 0.000 0.707 272 N CB -1.338 37.120 38.487 -0.048 0.000 1.043 272 N HN 0.338 nan 8.380 nan 0.000 0.553 273 G N -2.240 106.398 108.800 -0.269 0.000 2.408 273 G HA2 0.101 4.059 3.960 -0.003 0.000 0.215 273 G HA3 0.101 4.059 3.960 -0.003 0.000 0.215 273 G C 0.193 174.571 174.900 -0.870 0.000 1.156 273 G CA 0.702 45.455 45.100 -0.579 0.000 0.793 273 G HN 0.366 nan 8.290 nan 0.000 0.535 274 W N -0.984 120.269 121.300 -0.079 0.000 3.033 274 W HA 0.641 5.299 4.660 -0.004 0.000 0.336 274 W C -0.244 176.330 176.519 0.091 0.000 1.173 274 W CA -1.156 56.193 57.345 0.008 0.000 1.185 274 W CB 1.030 30.509 29.460 0.031 0.000 1.425 274 W HN -0.194 nan 8.180 nan 0.000 0.536 275 L N 2.708 124.149 121.223 0.363 0.000 2.476 275 L HA 0.307 4.645 4.340 -0.003 0.000 0.264 275 L C 1.052 178.111 176.870 0.314 0.000 1.224 275 L CA -0.623 54.377 54.840 0.266 0.000 0.821 275 L CB 0.038 42.200 42.059 0.172 0.000 1.101 275 L HN 0.265 nan 8.230 nan 0.000 0.488 276 R N 0.872 121.488 120.500 0.193 0.000 2.641 276 R HA 0.369 4.706 4.340 -0.003 0.000 0.269 276 R C -0.009 176.320 176.300 0.047 0.000 1.074 276 R CA -0.280 55.866 56.100 0.076 0.000 1.133 276 R CB 0.544 30.846 30.300 0.002 0.000 1.029 276 R HN 0.736 nan 8.270 nan 0.000 0.488 277 A N 1.672 124.484 122.820 -0.013 0.000 2.387 277 A HA 0.015 4.333 4.320 -0.003 0.000 0.251 277 A C 1.516 179.100 177.584 -0.001 0.000 1.113 277 A CA 0.162 52.194 52.037 -0.009 0.000 0.794 277 A CB 0.185 19.171 19.000 -0.023 0.000 1.069 277 A HN 0.783 nan 8.150 nan 0.000 0.506 278 K N -0.721 119.681 120.400 0.003 0.000 2.032 278 K HA -0.102 4.216 4.320 -0.003 0.000 0.209 278 K C 0.038 176.640 176.600 0.004 0.000 1.048 278 K CA 1.713 58.004 56.287 0.006 0.000 0.927 278 K CB -0.302 32.201 32.500 0.006 0.000 0.712 278 K HN 0.681 nan 8.250 nan 0.000 0.441 279 T N 1.031 115.588 114.554 0.006 0.000 2.794 279 T HA 0.289 4.637 4.350 -0.003 0.000 0.304 279 T C 0.452 175.146 174.700 -0.010 0.000 0.973 279 T CA -0.117 61.985 62.100 0.004 0.000 0.972 279 T CB 1.467 70.344 68.868 0.015 0.000 0.952 279 T HN 0.272 nan 8.240 nan 0.000 0.509 280 A N 2.889 125.696 122.820 -0.022 0.000 2.067 280 A HA 0.119 4.437 4.320 -0.003 0.000 0.217 280 A C 1.008 178.543 177.584 -0.082 0.000 1.156 280 A CA 0.638 52.643 52.037 -0.053 0.000 0.683 280 A CB 0.185 19.165 19.000 -0.033 0.000 0.808 280 A HN 0.653 nan 8.150 nan 0.000 0.455 281 E N -0.057 120.117 120.200 -0.044 0.000 2.366 281 E HA 0.533 4.881 4.350 -0.003 0.000 0.278 281 E C -1.592 175.003 176.600 -0.008 0.000 0.923 281 E CA -0.648 55.730 56.400 -0.037 0.000 0.761 281 E CB 1.787 31.469 29.700 -0.029 0.000 1.231 281 E HN 0.404 nan 8.360 nan 0.000 0.443 282 I N -0.875 119.698 120.570 0.006 0.000 2.957 282 I HA 0.582 4.750 4.170 -0.003 0.000 0.310 282 I C -0.403 175.730 176.117 0.027 0.000 1.063 282 I CA -0.755 60.557 61.300 0.020 0.000 1.033 282 I CB 2.314 40.332 38.000 0.030 0.000 1.230 282 I HN 0.179 nan 8.210 nan 0.000 0.447 283 T N 3.104 117.676 114.554 0.030 0.000 2.733 283 T HA 0.273 4.621 4.350 -0.003 0.000 0.294 283 T C -0.353 174.385 174.700 0.064 0.000 0.956 283 T CA -0.306 61.813 62.100 0.033 0.000 0.987 283 T CB 0.524 69.401 68.868 0.017 0.000 0.920 283 T HN 0.796 nan 8.240 nan 0.000 0.470 284 D N 1.999 122.455 120.400 0.093 0.000 2.447 284 D HA 0.053 4.691 4.640 -0.003 0.000 0.265 284 D C 1.422 177.810 176.300 0.147 0.000 1.250 284 D CA -0.687 53.418 54.000 0.175 0.000 1.046 284 D CB 0.597 41.569 40.800 0.286 0.000 1.095 284 D HN 0.461 nan 8.370 nan 0.000 0.555 285 E N -0.678 119.665 120.200 0.238 0.000 2.409 285 E HA -0.139 4.209 4.350 -0.003 0.000 0.198 285 E C 1.211 177.663 176.600 -0.246 0.000 1.024 285 E CA 0.457 56.934 56.400 0.129 0.000 0.861 285 E CB -0.235 29.670 29.700 0.341 0.000 0.788 285 E HN 0.271 nan 8.360 nan 0.000 0.521 286 L N 0.167 121.248 121.223 -0.238 0.000 2.640 286 L HA 0.318 4.656 4.340 -0.003 0.000 0.230 286 L C 1.333 178.054 176.870 -0.248 0.000 1.123 286 L CA 0.903 55.479 54.840 -0.441 0.000 0.900 286 L CB 0.031 41.673 42.059 -0.695 0.000 1.146 286 L HN 0.353 nan 8.230 nan 0.000 0.484 287 G N 0.429 109.153 108.800 -0.126 0.000 2.148 287 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 287 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 287 G C 0.600 175.462 174.900 -0.063 0.000 0.981 287 G CA 0.171 45.223 45.100 -0.079 0.000 0.670 287 G HN 0.380 nan 8.290 nan 0.000 0.528 288 R N 0.448 120.917 120.500 -0.051 0.000 2.604 288 R HA 0.601 4.939 4.340 -0.003 0.000 0.287 288 R C 0.643 176.941 176.300 -0.003 0.000 0.970 288 R CA 0.072 56.147 56.100 -0.041 0.000 0.946 288 R CB 1.378 31.639 30.300 -0.064 0.000 1.127 288 R HN 0.419 nan 8.270 nan 0.000 0.473 289 S N 2.694 118.384 115.700 -0.017 0.000 2.545 289 S HA 0.361 4.829 4.470 -0.003 0.000 0.275 289 S C -0.028 174.574 174.600 0.004 0.000 1.299 289 S CA -0.698 57.501 58.200 -0.003 0.000 1.048 289 S CB 0.553 63.746 63.200 -0.012 0.000 0.938 289 S HN 0.387 nan 8.310 nan 0.000 0.496 290 L N 3.794 125.033 121.223 0.026 0.000 2.341 290 L HA 0.546 4.884 4.340 -0.003 0.000 0.278 290 L C -2.271 174.601 176.870 0.004 0.000 1.005 290 L CA -2.659 52.208 54.840 0.044 0.000 0.818 290 L CB 2.362 44.482 42.059 0.101 0.000 1.259 290 L HN 0.510 nan 8.230 nan 0.000 0.418 291 P HA 0.103 nan 4.420 nan 0.000 0.274 291 P C -1.515 175.625 177.300 -0.267 0.000 1.231 291 P CA -0.419 62.566 63.100 -0.192 0.000 0.790 291 P CB 0.875 32.442 31.700 -0.222 0.000 0.951 292 Q N 1.777 121.342 119.800 -0.392 0.000 2.310 292 Q HA 0.345 4.683 4.340 -0.003 0.000 0.270 292 Q C -0.938 174.783 176.000 -0.464 0.000 1.025 292 Q CA -0.509 55.145 55.803 -0.249 0.000 0.772 292 Q CB 1.501 30.224 28.738 -0.025 0.000 1.253 292 Q HN 0.445 nan 8.270 nan 0.000 0.450 293 Y N -0.070 120.240 120.300 0.018 0.000 2.342 293 Y HA 0.258 4.806 4.550 -0.004 0.000 0.334 293 Y C 0.712 176.527 175.900 -0.142 0.000 1.067 293 Y CA -0.915 57.170 58.100 -0.026 0.000 1.128 293 Y CB 1.251 39.704 38.460 -0.011 0.000 1.200 293 Y HN 0.368 nan 8.280 nan 0.000 0.464 294 V N 3.529 123.474 119.914 0.052 0.000 2.720 294 V HA 0.225 4.343 4.120 -0.003 0.000 0.307 294 V C 0.206 176.133 176.094 -0.279 0.000 1.071 294 V CA -0.337 61.925 62.300 -0.064 0.000 1.199 294 V CB 0.017 31.862 31.823 0.037 0.000 0.900 294 V HN 0.889 nan 8.190 nan 0.000 0.494 295 A N 5.971 128.629 122.820 -0.271 0.000 2.343 295 A HA 0.617 4.935 4.320 -0.003 0.000 0.305 295 A C 0.322 177.757 177.584 -0.249 0.000 1.308 295 A CA 0.194 52.038 52.037 -0.322 0.000 0.949 295 A CB 0.562 19.415 19.000 -0.245 0.000 1.148 295 A HN 0.985 nan 8.150 nan 0.000 0.545 296 S N 1.691 117.182 115.700 -0.348 0.000 2.713 296 S HA 0.855 5.323 4.470 -0.003 0.000 0.296 296 S C -0.142 174.426 174.600 -0.053 0.000 1.114 296 S CA -0.371 57.739 58.200 -0.149 0.000 0.997 296 S CB 0.807 63.985 63.200 -0.036 0.000 1.249 296 S HN 0.911 nan 8.310 nan 0.000 0.534 297 K N -0.427 119.943 120.400 -0.050 0.000 2.571 297 K HA 0.366 4.684 4.320 -0.003 0.000 0.289 297 K C 0.146 176.390 176.600 -0.594 0.000 1.028 297 K CA -0.643 55.505 56.287 -0.232 0.000 0.895 297 K CB 0.137 32.558 32.500 -0.132 0.000 1.534 297 K HN 0.487 nan 8.250 nan 0.000 0.421 298 N N 0.471 118.591 118.700 -0.967 0.000 2.149 298 N HA -0.259 4.479 4.740 -0.003 0.000 0.188 298 N C 1.204 176.543 175.510 -0.286 0.000 1.019 298 N CA 2.250 54.744 53.050 -0.926 0.000 0.857 298 N CB -0.650 37.468 38.487 -0.614 0.000 0.997 298 N HN 0.628 nan 8.380 nan 0.000 0.426 299 S N -1.632 113.975 115.700 -0.155 0.000 2.555 299 S HA 0.112 4.580 4.470 -0.003 0.000 0.230 299 S C 1.295 175.986 174.600 0.151 0.000 0.978 299 S CA 0.266 58.462 58.200 -0.006 0.000 0.934 299 S CB -0.020 63.173 63.200 -0.012 0.000 0.766 299 S HN 0.244 nan 8.310 nan 0.000 0.533 300 K N 0.362 120.813 120.400 0.086 0.000 2.402 300 K HA 0.336 4.653 4.320 -0.003 0.000 0.203 300 K C 1.525 178.149 176.600 0.040 0.000 1.077 300 K CA 0.180 56.504 56.287 0.063 0.000 1.051 300 K CB 0.209 32.713 32.500 0.006 0.000 0.907 300 K HN 0.285 nan 8.250 nan 0.000 0.554 301 V N 3.428 123.451 119.914 0.183 0.000 2.594 301 V HA -0.231 3.887 4.120 -0.003 0.000 0.253 301 V C 2.453 178.628 176.094 0.135 0.000 1.069 301 V CA 1.991 64.455 62.300 0.273 0.000 1.082 301 V CB -0.566 31.491 31.823 0.391 0.000 0.680 301 V HN 0.416 nan 8.190 nan 0.000 0.469 302 H N -0.217 118.895 119.070 0.069 0.000 2.457 302 H HA -0.079 4.475 4.556 -0.003 0.000 0.294 302 H C 1.758 177.113 175.328 0.045 0.000 1.064 302 H CA 1.778 57.848 56.048 0.037 0.000 1.330 302 H CB -0.170 29.604 29.762 0.019 0.000 1.395 302 H HN 0.601 nan 8.280 nan 0.000 0.541 303 E N 0.256 120.071 120.200 -0.642 0.000 2.276 303 E HA -0.025 4.323 4.350 -0.003 0.000 0.193 303 E C 1.109 177.662 176.600 -0.079 0.000 0.983 303 E CA 0.578 56.780 56.400 -0.330 0.000 0.861 303 E CB 0.419 29.907 29.700 -0.353 0.000 0.817 303 E HN 0.416 nan 8.360 nan 0.000 0.485 304 D N 0.294 120.710 120.400 0.025 0.000 2.338 304 D HA 0.055 4.693 4.640 -0.003 0.000 0.208 304 D C 0.885 177.379 176.300 0.323 0.000 0.997 304 D CA 0.416 54.544 54.000 0.212 0.000 0.880 304 D CB 0.166 41.143 40.800 0.295 0.000 0.980 304 D HN 0.076 nan 8.370 nan 0.000 0.509 305 G N 0.038 108.922 108.800 0.140 0.000 2.528 305 G HA2 0.540 4.498 3.960 -0.003 0.000 0.289 305 G HA3 0.540 4.498 3.960 -0.003 0.000 0.289 305 G C 0.666 175.476 174.900 -0.150 0.000 1.192 305 G CA -0.420 44.570 45.100 -0.182 0.000 0.921 305 G HN -0.042 nan 8.290 nan 0.000 0.512 306 I N -0.349 120.060 120.570 -0.269 0.000 4.987 306 I HA 0.173 4.341 4.170 -0.003 0.000 0.240 306 I C 2.182 178.159 176.117 -0.234 0.000 0.946 306 I CA -0.357 60.836 61.300 -0.179 0.000 2.026 306 I CB -0.495 37.434 38.000 -0.119 0.000 1.509 306 I HN 0.418 nan 8.210 nan 0.000 0.472 307 L N 1.882 122.936 121.223 -0.282 0.000 2.042 307 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 307 L C 2.456 179.096 176.870 -0.383 0.000 1.076 307 L CA 2.264 56.930 54.840 -0.290 0.000 0.749 307 L CB -0.862 41.008 42.059 -0.316 0.000 0.893 307 L HN 0.375 nan 8.230 nan 0.000 0.432 308 A N -0.383 122.083 122.820 -0.590 0.000 1.883 308 A HA -0.297 4.021 4.320 -0.003 0.000 0.217 308 A C 2.473 179.823 177.584 -0.391 0.000 1.186 308 A CA 2.158 53.797 52.037 -0.664 0.000 0.624 308 A CB -0.699 17.465 19.000 -1.394 0.000 0.822 308 A HN 0.555 nan 8.150 nan 0.000 0.444 309 K N -0.566 119.643 120.400 -0.319 0.000 2.026 309 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 309 K C 1.701 178.244 176.600 -0.096 0.000 1.048 309 K CA 1.753 57.964 56.287 -0.127 0.000 0.929 309 K CB -0.284 32.166 32.500 -0.083 0.000 0.713 309 K HN 0.413 nan 8.250 nan 0.000 0.439 310 N N 1.016 119.644 118.700 -0.120 0.000 2.120 310 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 310 N C 1.832 177.291 175.510 -0.085 0.000 1.024 310 N CA 1.259 54.261 53.050 -0.080 0.000 0.852 310 N CB -0.187 38.257 38.487 -0.071 0.000 1.003 310 N HN 0.370 nan 8.380 nan 0.000 0.424 311 Q N 0.068 119.785 119.800 -0.138 0.000 2.079 311 Q HA -0.003 4.335 4.340 -0.003 0.000 0.200 311 Q C 2.022 177.953 176.000 -0.115 0.000 0.974 311 Q CA 0.933 56.651 55.803 -0.142 0.000 0.840 311 Q CB 0.085 28.687 28.738 -0.225 0.000 0.898 311 Q HN 0.139 nan 8.270 nan 0.000 0.430 312 V N 1.291 121.141 119.914 -0.107 0.000 2.358 312 V HA -0.244 3.873 4.120 -0.003 0.000 0.246 312 V C 1.893 177.975 176.094 -0.020 0.000 1.047 312 V CA 1.835 64.107 62.300 -0.047 0.000 1.035 312 V CB -0.485 31.359 31.823 0.035 0.000 0.658 312 V HN 0.352 nan 8.190 nan 0.000 0.452 313 E N 0.199 120.389 120.200 -0.018 0.000 2.077 313 E HA -0.282 4.066 4.350 -0.003 0.000 0.193 313 E C 2.219 178.808 176.600 -0.018 0.000 0.989 313 E CA 1.432 57.827 56.400 -0.010 0.000 0.800 313 E CB -0.162 29.536 29.700 -0.002 0.000 0.746 313 E HN 0.442 nan 8.360 nan 0.000 0.452 314 K N 1.400 121.785 120.400 -0.026 0.000 2.063 314 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 314 K C 1.910 178.495 176.600 -0.025 0.000 1.048 314 K CA 1.540 57.813 56.287 -0.023 0.000 0.928 314 K CB -0.369 32.117 32.500 -0.023 0.000 0.713 314 K HN 0.097 nan 8.250 nan 0.000 0.442 315 A N 0.098 122.896 122.820 -0.035 0.000 1.877 315 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 315 A C 2.338 179.908 177.584 -0.025 0.000 1.186 315 A CA 1.875 53.891 52.037 -0.036 0.000 0.620 315 A CB -0.812 18.155 19.000 -0.055 0.000 0.822 315 A HN 0.142 nan 8.150 nan 0.000 0.443 316 V N -0.446 119.456 119.914 -0.019 0.000 2.295 316 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 316 V C 2.785 178.870 176.094 -0.015 0.000 1.049 316 V CA 2.264 64.555 62.300 -0.015 0.000 1.024 316 V CB -0.900 30.916 31.823 -0.012 0.000 0.648 316 V HN 0.662 nan 8.190 nan 0.000 0.447 317 S N 0.066 115.757 115.700 -0.015 0.000 2.365 317 S HA -0.278 4.190 4.470 -0.003 0.000 0.225 317 S C 1.668 176.261 174.600 -0.012 0.000 1.039 317 S CA 2.095 60.287 58.200 -0.013 0.000 1.033 317 S CB -0.529 62.664 63.200 -0.012 0.000 0.887 317 S HN 0.650 nan 8.310 nan 0.000 0.447 318 D N -0.022 120.370 120.400 -0.013 0.000 2.378 318 D HA 0.162 4.799 4.640 -0.003 0.000 0.222 318 D C 1.435 177.728 176.300 -0.011 0.000 0.980 318 D CA 1.055 55.048 54.000 -0.011 0.000 0.907 318 D CB -0.131 40.661 40.800 -0.013 0.000 0.899 318 D HN 0.627 nan 8.370 nan 0.000 0.527 319 G N -0.089 108.704 108.800 -0.011 0.000 2.229 319 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.189 319 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.189 319 G C 0.318 175.212 174.900 -0.010 0.000 1.000 319 G CA 0.025 45.119 45.100 -0.010 0.000 0.663 319 G HN 0.286 nan 8.290 nan 0.000 0.493 320 M N 2.535 122.127 119.600 -0.013 0.000 2.233 320 M HA 0.441 4.919 4.480 -0.003 0.000 0.350 320 M C 0.638 176.933 176.300 -0.007 0.000 1.176 320 M CA -0.317 54.976 55.300 -0.012 0.000 1.150 320 M CB 0.448 33.036 32.600 -0.020 0.000 1.530 320 M HN 0.389 nan 8.290 nan 0.000 0.459 321 D N 3.073 123.472 120.400 -0.002 0.000 2.360 321 D HA 0.005 4.642 4.640 -0.003 0.000 0.242 321 D C 0.618 176.924 176.300 0.009 0.000 1.184 321 D CA -0.542 53.458 54.000 0.001 0.000 0.930 321 D CB 0.608 41.410 40.800 0.003 0.000 1.161 321 D HN 0.559 nan 8.370 nan 0.000 0.447 322 L N 0.453 121.682 121.223 0.010 0.000 2.056 322 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 322 L C 2.099 179.003 176.870 0.056 0.000 1.078 322 L CA 1.824 56.677 54.840 0.023 0.000 0.749 322 L CB -1.012 41.047 42.059 -0.000 0.000 0.901 322 L HN 0.651 nan 8.230 nan 0.000 0.433 323 K N -0.218 120.210 120.400 0.046 0.000 2.032 323 K HA -0.232 4.085 4.320 -0.003 0.000 0.209 323 K C 1.807 178.461 176.600 0.090 0.000 1.048 323 K CA 2.264 58.596 56.287 0.076 0.000 0.927 323 K CB -0.229 32.304 32.500 0.055 0.000 0.712 323 K HN 0.569 nan 8.250 nan 0.000 0.441 324 N N -0.109 118.619 118.700 0.047 0.000 2.300 324 N HA -0.072 4.666 4.740 -0.003 0.000 0.179 324 N C 1.766 177.265 175.510 -0.019 0.000 1.016 324 N CA 0.750 53.811 53.050 0.018 0.000 0.876 324 N CB -0.044 38.448 38.487 0.009 0.000 0.979 324 N HN 0.233 nan 8.380 nan 0.000 0.432 325 A N 0.613 123.430 122.820 -0.004 0.000 1.877 325 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 325 A C 1.986 179.534 177.584 -0.060 0.000 1.186 325 A CA 1.114 53.129 52.037 -0.037 0.000 0.620 325 A CB -0.995 18.000 19.000 -0.009 0.000 0.822 325 A HN 0.406 nan 8.150 nan 0.000 0.443 326 Y N 0.742 120.981 120.300 -0.101 0.000 2.181 326 Y HA -0.088 4.460 4.550 -0.003 0.000 0.288 326 Y C 2.503 178.290 175.900 -0.189 0.000 1.146 326 Y CA 1.565 59.603 58.100 -0.104 0.000 1.164 326 Y CB -0.638 37.815 38.460 -0.012 0.000 0.982 326 Y HN 0.248 nan 8.280 nan 0.000 0.515 327 G N -1.468 107.295 108.800 -0.062 0.000 2.484 327 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.218 327 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.218 327 G C 1.277 175.972 174.900 -0.342 0.000 1.130 327 G CA 0.868 45.900 45.100 -0.113 0.000 0.784 327 G HN 0.394 nan 8.290 nan 0.000 0.543 328 Q N -1.110 118.463 119.800 -0.379 0.000 2.215 328 Q HA 0.191 4.529 4.340 -0.003 0.000 0.257 328 Q C 1.695 177.430 176.000 -0.442 0.000 0.792 328 Q CA -0.116 55.463 55.803 -0.373 0.000 0.958 328 Q CB 0.503 29.137 28.738 -0.174 0.000 1.158 328 Q HN 0.212 nan 8.270 nan 0.000 0.490 329 R N 1.014 121.270 120.500 -0.407 0.000 2.393 329 R HA 0.272 4.610 4.340 -0.003 0.000 0.244 329 R C 0.111 176.187 176.300 -0.374 0.000 0.920 329 R CA -0.003 55.911 56.100 -0.311 0.000 1.076 329 R CB 0.529 30.715 30.300 -0.189 0.000 1.119 329 R HN 0.085 nan 8.270 nan 0.000 0.524 330 R N 0.464 120.616 120.500 -0.580 0.000 2.349 330 R HA 0.283 4.621 4.340 -0.003 0.000 0.299 330 R C -0.100 175.982 176.300 -0.363 0.000 1.027 330 R CA -0.212 55.583 56.100 -0.508 0.000 0.958 330 R CB 1.326 31.287 30.300 -0.566 0.000 1.047 330 R HN -0.155 nan 8.270 nan 0.000 0.468 331 S N 1.454 116.962 115.700 -0.321 0.000 2.531 331 S HA 0.094 4.562 4.470 -0.003 0.000 0.279 331 S C 0.118 174.673 174.600 -0.074 0.000 1.305 331 S CA -0.275 57.784 58.200 -0.236 0.000 1.058 331 S CB 0.933 63.799 63.200 -0.556 0.000 0.899 331 S HN 0.480 nan 8.310 nan 0.000 0.493 332 S N 2.446 118.184 115.700 0.063 0.000 2.634 332 S HA 0.220 4.688 4.470 -0.003 0.000 0.261 332 S C 1.412 175.989 174.600 -0.037 0.000 1.271 332 S CA -0.669 57.555 58.200 0.041 0.000 0.985 332 S CB 0.510 63.752 63.200 0.071 0.000 0.968 332 S HN 0.660 nan 8.310 nan 0.000 0.568 333 L N 0.652 121.848 121.223 -0.045 0.000 2.068 333 L HA 0.330 4.668 4.340 -0.003 0.000 0.204 333 L C 0.641 177.452 176.870 -0.099 0.000 1.076 333 L CA 1.205 56.005 54.840 -0.068 0.000 0.753 333 L CB 0.049 42.078 42.059 -0.049 0.000 0.910 333 L HN 0.605 nan 8.230 nan 0.000 0.439 334 M N -1.044 118.495 119.600 -0.102 0.000 2.378 334 M HA 0.346 4.824 4.480 -0.003 0.000 0.289 334 M C -1.633 174.569 176.300 -0.165 0.000 1.136 334 M CA -0.329 54.883 55.300 -0.147 0.000 0.917 334 M CB 2.176 34.693 32.600 -0.138 0.000 1.669 334 M HN -0.187 nan 8.290 nan 0.000 0.461 335 T N 5.599 120.023 114.554 -0.216 0.000 3.050 335 T HA 0.512 4.860 4.350 -0.003 0.000 0.310 335 T C -1.031 173.510 174.700 -0.265 0.000 0.978 335 T CA -0.521 61.414 62.100 -0.276 0.000 1.013 335 T CB 0.909 69.526 68.868 -0.420 0.000 1.000 335 T HN 0.558 nan 8.240 nan 0.000 0.447 336 L N 3.429 124.523 121.223 -0.216 0.000 2.313 336 L HA 0.695 5.033 4.340 -0.003 0.000 0.283 336 L C 0.147 176.946 176.870 -0.119 0.000 1.013 336 L CA -0.831 53.899 54.840 -0.182 0.000 0.816 336 L CB 1.755 43.736 42.059 -0.130 0.000 1.236 336 L HN 0.391 nan 8.230 nan 0.000 0.419 337 R N 2.322 122.780 120.500 -0.070 0.000 2.515 337 R HA 0.512 4.850 4.340 -0.003 0.000 0.291 337 R C 0.257 176.665 176.300 0.180 0.000 1.046 337 R CA 0.144 56.261 56.100 0.029 0.000 0.914 337 R CB 1.856 32.152 30.300 -0.007 0.000 1.191 337 R HN 0.802 nan 8.270 nan 0.000 0.435 338 G N 2.199 111.081 108.800 0.136 0.000 2.149 338 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.235 338 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.235 338 G C -0.475 174.536 174.900 0.185 0.000 1.018 338 G CA 0.168 45.353 45.100 0.141 0.000 0.728 338 G HN 0.435 nan 8.290 nan 0.000 0.508 339 V N 0.066 120.071 119.914 0.152 0.000 2.370 339 V HA 0.557 4.675 4.120 -0.003 0.000 0.279 339 V C 0.461 176.616 176.094 0.101 0.000 1.029 339 V CA -0.782 61.621 62.300 0.170 0.000 0.870 339 V CB 1.718 33.620 31.823 0.132 0.000 0.984 339 V HN 0.427 nan 8.190 nan 0.000 0.451 340 E N 5.848 126.113 120.200 0.110 0.000 2.070 340 E HA 0.283 4.631 4.350 -0.003 0.000 0.282 340 E C -0.452 176.243 176.600 0.159 0.000 1.104 340 E CA 0.111 56.596 56.400 0.141 0.000 0.876 340 E CB -0.143 29.642 29.700 0.141 0.000 1.055 340 E HN 0.669 nan 8.360 nan 0.000 0.401 341 N N 2.441 121.248 118.700 0.179 0.000 3.367 341 N HA -0.104 4.634 4.740 -0.003 0.000 0.269 341 N C -1.648 173.959 175.510 0.162 0.000 1.861 341 N CA 0.473 53.626 53.050 0.172 0.000 1.994 341 N CB -1.113 37.465 38.487 0.153 0.000 0.686 341 N HN 0.205 nan 8.380 nan 0.000 0.502 342 V N 3.001 123.025 119.914 0.183 0.000 2.638 342 V HA 0.550 4.667 4.120 -0.003 0.000 0.306 342 V C -0.744 175.494 176.094 0.241 0.000 1.052 342 V CA -0.727 61.676 62.300 0.172 0.000 0.885 342 V CB 2.144 34.053 31.823 0.144 0.000 0.999 342 V HN 0.566 nan 8.190 nan 0.000 0.424 343 Y N 5.580 125.915 120.300 0.058 0.000 2.326 343 Y HA 0.742 5.290 4.550 -0.003 0.000 0.329 343 Y C -1.095 174.827 175.900 0.036 0.000 0.973 343 Y CA -0.948 57.178 58.100 0.043 0.000 1.162 343 Y CB 1.492 39.964 38.460 0.020 0.000 1.147 343 Y HN 0.545 nan 8.280 nan 0.000 0.456 344 L N 6.343 127.299 121.223 -0.446 0.000 2.333 344 L HA 0.954 5.292 4.340 -0.003 0.000 0.280 344 L C -0.572 175.815 176.870 -0.804 0.000 1.004 344 L CA -0.907 53.704 54.840 -0.381 0.000 0.820 344 L CB 1.569 43.533 42.059 -0.159 0.000 1.247 344 L HN 0.773 nan 8.230 nan 0.000 0.416 345 A N 1.537 123.961 122.820 -0.660 0.000 2.549 345 A HA 0.759 5.077 4.320 -0.003 0.000 0.297 345 A C 0.469 177.791 177.584 -0.437 0.000 1.061 345 A CA 0.233 51.873 52.037 -0.661 0.000 0.690 345 A CB 1.723 20.339 19.000 -0.639 0.000 1.287 345 A HN 0.953 nan 8.150 nan 0.000 0.402 346 G N 0.260 108.790 108.800 -0.449 0.000 2.363 346 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.238 346 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.238 346 G C 0.275 175.033 174.900 -0.237 0.000 1.062 346 G CA 0.803 45.750 45.100 -0.256 0.000 0.629 346 G HN 2.146 nan 8.290 nan 0.000 0.514 347 F N 1.915 121.730 119.950 -0.225 0.000 2.380 347 F HA 0.769 5.294 4.527 -0.004 0.000 0.325 347 F C 0.356 176.013 175.800 -0.238 0.000 1.136 347 F CA -0.495 57.386 58.000 -0.199 0.000 1.171 347 F CB 0.461 39.354 39.000 -0.178 0.000 1.230 347 F HN 0.013 nan 8.300 nan 0.000 0.554 348 T N 2.504 117.101 114.554 0.072 0.000 2.837 348 T HA 0.544 4.892 4.350 -0.003 0.000 0.285 348 T C -0.479 174.269 174.700 0.080 0.000 0.984 348 T CA -0.538 61.552 62.100 -0.016 0.000 1.049 348 T CB 1.406 70.258 68.868 -0.026 0.000 0.947 348 T HN 0.547 nan 8.240 nan 0.000 0.472 349 V N 4.641 124.556 119.914 0.001 0.000 2.459 349 V HA 0.595 4.713 4.120 -0.003 0.000 0.295 349 V C 0.136 176.269 176.094 0.064 0.000 1.029 349 V CA -0.759 61.572 62.300 0.052 0.000 0.874 349 V CB 1.584 33.447 31.823 0.066 0.000 0.985 349 V HN 0.734 nan 8.190 nan 0.000 0.438 350 R N 2.620 123.148 120.500 0.046 0.000 2.771 350 R HA 0.448 4.785 4.340 -0.003 0.000 0.274 350 R C 0.126 176.340 176.300 -0.142 0.000 0.987 350 R CA -0.838 55.288 56.100 0.043 0.000 0.908 350 R CB 1.486 31.865 30.300 0.131 0.000 1.213 350 R HN 0.869 nan 8.270 nan 0.000 0.468 351 N N 1.123 119.532 118.700 -0.485 0.000 2.714 351 N HA -0.123 4.615 4.740 -0.003 0.000 0.253 351 N C -2.450 172.921 175.510 -0.232 0.000 1.024 351 N CA -0.456 52.160 53.050 -0.724 0.000 0.726 351 N CB -0.077 38.001 38.487 -0.680 0.000 0.908 351 N HN 0.216 nan 8.380 nan 0.000 0.542 352 P HA 0.122 nan 4.420 nan 0.000 0.274 352 P C 0.322 177.635 177.300 0.021 0.000 1.231 352 P CA 0.021 63.101 63.100 -0.033 0.000 0.790 352 P CB 1.037 32.740 31.700 0.006 0.000 0.951 353 A N 1.706 124.459 122.820 -0.112 0.000 2.014 353 A HA -0.009 4.309 4.320 -0.003 0.000 0.218 353 A C 1.063 178.683 177.584 0.060 0.000 1.163 353 A CA 1.301 53.201 52.037 -0.229 0.000 0.652 353 A CB -0.783 17.977 19.000 -0.399 0.000 0.808 353 A HN 0.570 nan 8.150 nan 0.000 0.449 354 F N -1.612 118.261 119.950 -0.129 0.000 2.155 354 F HA 0.400 4.925 4.527 -0.003 0.000 0.201 354 F C 0.243 175.972 175.800 -0.118 0.000 1.334 354 F CA -1.488 56.394 58.000 -0.196 0.000 1.201 354 F CB -0.381 38.411 39.000 -0.348 0.000 1.983 354 F HN 0.095 nan 8.300 nan 0.000 0.122 355 H N 0.207 119.017 119.070 -0.433 0.000 2.660 355 H HA 0.389 4.942 4.556 -0.004 0.000 0.374 355 H C 0.769 175.985 175.328 -0.186 0.000 1.291 355 H CA 0.312 56.118 56.048 -0.403 0.000 1.437 355 H CB 0.175 29.628 29.762 -0.515 0.000 1.509 355 H HN 0.624 nan 8.280 nan 0.000 0.614 356 G N 0.427 109.216 108.800 -0.019 0.000 2.672 356 G HA2 0.177 4.135 3.960 -0.003 0.000 0.200 356 G HA3 0.177 4.135 3.960 -0.003 0.000 0.200 356 G C 0.225 175.100 174.900 -0.042 0.000 1.819 356 G CA -0.292 44.802 45.100 -0.011 0.000 0.902 356 G HN 0.503 nan 8.290 nan 0.000 0.512 357 I N 1.641 122.170 120.570 -0.067 0.000 2.321 357 I HA 0.337 4.505 4.170 -0.003 0.000 0.291 357 I C -0.436 175.542 176.117 -0.231 0.000 0.998 357 I CA 0.056 61.293 61.300 -0.106 0.000 1.227 357 I CB 1.568 39.541 38.000 -0.044 0.000 1.368 357 I HN 0.166 nan 8.210 nan 0.000 0.466 358 M N 6.345 125.817 119.600 -0.213 0.000 2.227 358 M HA 0.395 4.872 4.480 -0.003 0.000 0.335 358 M C -0.688 175.481 176.300 -0.219 0.000 1.053 358 M CA -0.408 54.742 55.300 -0.250 0.000 0.973 358 M CB 1.312 33.786 32.600 -0.211 0.000 1.623 358 M HN 0.430 nan 8.290 nan 0.000 0.434 359 N N 4.940 123.513 118.700 -0.212 0.000 2.476 359 N HA 0.519 5.257 4.740 -0.003 0.000 0.257 359 N C -1.552 173.964 175.510 0.011 0.000 0.970 359 N CA -0.281 52.733 53.050 -0.060 0.000 0.938 359 N CB 1.918 40.448 38.487 0.072 0.000 1.144 359 N HN 0.573 nan 8.380 nan 0.000 0.500 360 L N 1.681 122.902 121.223 -0.004 0.000 2.325 360 L HA 0.322 4.660 4.340 -0.003 0.000 0.281 360 L C 0.539 177.454 176.870 0.075 0.000 1.004 360 L CA -0.482 54.378 54.840 0.033 0.000 0.823 360 L CB 1.121 43.155 42.059 -0.041 0.000 1.236 360 L HN 0.491 nan 8.230 nan 0.000 0.415 361 E N 1.243 121.515 120.200 0.121 0.000 2.320 361 E HA -0.202 4.146 4.350 -0.003 0.000 0.234 361 E C -0.579 176.044 176.600 0.039 0.000 1.183 361 E CA 0.212 56.669 56.400 0.095 0.000 0.713 361 E CB -0.968 28.780 29.700 0.081 0.000 1.226 361 E HN 0.610 nan 8.360 nan 0.000 0.382 362 N N 0.126 118.883 118.700 0.095 0.000 2.459 362 N HA 0.467 5.205 4.740 -0.003 0.000 0.288 362 N C -0.450 175.152 175.510 0.154 0.000 1.186 362 N CA -0.264 52.834 53.050 0.079 0.000 0.917 362 N CB 0.937 39.513 38.487 0.148 0.000 1.219 362 N HN 0.188 nan 8.380 nan 0.000 0.525 363 H N 0.036 119.189 119.070 0.138 0.000 2.690 363 H HA 0.383 4.937 4.556 -0.003 0.000 0.368 363 H C -0.524 174.883 175.328 0.131 0.000 1.150 363 H CA -0.923 55.199 56.048 0.123 0.000 1.174 363 H CB 1.176 31.001 29.762 0.105 0.000 1.684 363 H HN 0.438 nan 8.280 nan 0.000 0.538 364 N N 0.787 119.640 118.700 0.255 0.000 2.726 364 N HA -0.149 4.589 4.740 -0.003 0.000 0.253 364 N C -1.174 174.466 175.510 0.217 0.000 1.059 364 N CA 0.297 53.469 53.050 0.204 0.000 0.701 364 N CB -1.335 37.265 38.487 0.188 0.000 0.899 364 N HN 0.178 nan 8.380 nan 0.000 0.548 365 V N 0.529 120.575 119.914 0.220 0.000 2.407 365 V HA 0.514 4.632 4.120 -0.003 0.000 0.278 365 V C 0.771 177.016 176.094 0.252 0.000 1.037 365 V CA -0.691 61.760 62.300 0.253 0.000 0.900 365 V CB 2.127 34.157 31.823 0.344 0.000 0.983 365 V HN 0.092 nan 8.190 nan 0.000 0.459 366 V N 3.715 123.787 119.914 0.262 0.000 2.540 366 V HA 0.823 4.941 4.120 -0.003 0.000 0.302 366 V C 0.130 176.265 176.094 0.068 0.000 1.035 366 V CA -0.528 61.926 62.300 0.256 0.000 0.873 366 V CB 1.879 33.963 31.823 0.434 0.000 0.992 366 V HN 0.978 nan 8.190 nan 0.000 0.428 367 A N 3.648 126.445 122.820 -0.039 0.000 2.363 367 A HA 0.713 5.031 4.320 -0.003 0.000 0.296 367 A C -0.586 176.689 177.584 -0.516 0.000 1.237 367 A CA -0.495 51.392 52.037 -0.250 0.000 0.773 367 A CB 0.489 19.442 19.000 -0.078 0.000 1.153 367 A HN 0.742 nan 8.150 nan 0.000 0.473 368 N N 1.686 119.951 118.700 -0.725 0.000 2.479 368 N HA 0.482 5.219 4.740 -0.003 0.000 0.261 368 N C 0.657 175.732 175.510 -0.724 0.000 0.979 368 N CA 0.663 53.113 53.050 -1.000 0.000 0.930 368 N CB 1.186 39.109 38.487 -0.940 0.000 1.172 368 N HN 1.410 nan 8.380 nan 0.000 0.499 369 G N 2.615 111.030 108.800 -0.640 0.000 2.176 369 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.252 369 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.252 369 G C -0.086 174.522 174.900 -0.487 0.000 1.024 369 G CA 0.300 45.134 45.100 -0.443 0.000 0.755 369 G HN 0.544 nan 8.290 nan 0.000 0.507 370 L N -0.394 120.454 121.223 -0.625 0.000 2.439 370 L HA 0.481 4.819 4.340 -0.003 0.000 0.269 370 L C 0.972 177.431 176.870 -0.686 0.000 1.179 370 L CA -0.193 54.165 54.840 -0.804 0.000 0.828 370 L CB 0.754 42.217 42.059 -0.993 0.000 1.106 370 L HN 0.092 nan 8.230 nan 0.000 0.467 371 I N 2.161 122.348 120.570 -0.638 0.000 2.382 371 I HA 0.239 4.406 4.170 -0.003 0.000 0.285 371 I C -0.386 175.492 176.117 -0.398 0.000 1.007 371 I CA -0.402 60.680 61.300 -0.363 0.000 1.142 371 I CB 0.794 38.659 38.000 -0.225 0.000 1.289 371 I HN 0.475 nan 8.210 nan 0.000 0.453 372 H N 6.762 125.784 119.070 -0.081 0.000 2.556 372 H HA 0.365 4.919 4.556 -0.003 0.000 0.310 372 H C -0.753 174.660 175.328 0.142 0.000 1.057 372 H CA -0.486 55.545 56.048 -0.029 0.000 1.264 372 H CB 1.398 31.089 29.762 -0.119 0.000 1.404 372 H HN 0.543 nan 8.280 nan 0.000 0.462 373 Q N 2.041 121.986 119.800 0.242 0.000 2.907 373 Q HA 0.158 4.495 4.340 -0.003 0.000 0.262 373 Q C 0.177 176.396 176.000 0.364 0.000 0.997 373 Q CA -0.336 55.649 55.803 0.303 0.000 0.797 373 Q CB 0.997 29.881 28.738 0.243 0.000 1.228 373 Q HN 0.751 nan 8.270 nan 0.000 0.466 374 T N -3.179 111.579 114.554 0.340 0.000 3.209 374 T HA 0.116 4.464 4.350 -0.003 0.000 0.295 374 T C -0.182 174.713 174.700 0.325 0.000 0.977 374 T CA -0.330 61.955 62.100 0.307 0.000 0.922 374 T CB -0.075 68.880 68.868 0.144 0.000 1.152 374 T HN 0.361 nan 8.240 nan 0.000 0.527 375 Y N 2.496 122.931 120.300 0.225 0.000 2.442 375 Y HA 0.409 4.957 4.550 -0.003 0.000 0.330 375 Y C 0.087 176.082 175.900 0.158 0.000 1.129 375 Y CA -0.365 57.815 58.100 0.134 0.000 1.365 375 Y CB 0.807 39.322 38.460 0.092 0.000 1.233 375 Y HN 0.097 nan 8.280 nan 0.000 0.529 376 D N 5.412 125.532 120.400 -0.466 0.000 3.010 376 D HA 0.263 4.900 4.640 -0.003 0.000 0.347 376 D C -0.645 175.394 176.300 -0.435 0.000 1.340 376 D CA -0.282 53.269 54.000 -0.749 0.000 0.858 376 D CB -0.392 39.624 40.800 -1.306 0.000 1.111 376 D HN 0.702 nan 8.370 nan 0.000 0.482 377 A N 1.660 124.299 122.820 -0.301 0.000 2.545 377 A HA 0.067 4.385 4.320 -0.003 0.000 0.253 377 A C 0.663 178.019 177.584 -0.380 0.000 1.074 377 A CA -0.148 51.584 52.037 -0.508 0.000 0.760 377 A CB -0.123 18.751 19.000 -0.210 0.000 1.005 377 A HN 0.394 nan 8.150 nan 0.000 0.506 378 N N 2.087 120.477 118.700 -0.516 0.000 2.452 378 N HA 0.036 4.774 4.740 -0.003 0.000 0.266 378 N C 0.457 175.979 175.510 0.020 0.000 1.209 378 N CA 1.063 54.011 53.050 -0.169 0.000 0.929 378 N CB -0.460 37.989 38.487 -0.063 0.000 1.063 378 N HN 0.708 nan 8.380 nan 0.000 0.472 379 N N 0.180 118.886 118.700 0.009 0.000 2.828 379 N HA -0.162 4.576 4.740 -0.003 0.000 0.248 379 N C 0.053 175.556 175.510 -0.013 0.000 1.044 379 N CA 1.010 54.072 53.050 0.019 0.000 0.851 379 N CB -1.344 37.191 38.487 0.079 0.000 1.136 379 N HN 0.557 nan 8.380 nan 0.000 0.572 380 G N 0.858 109.629 108.800 -0.049 0.000 3.101 380 G HA2 0.272 4.230 3.960 -0.003 0.000 0.272 380 G HA3 0.272 4.230 3.960 -0.003 0.000 0.272 380 G C -0.042 174.810 174.900 -0.080 0.000 0.801 380 G CA -0.181 44.900 45.100 -0.033 0.000 1.978 380 G HN 0.439 nan 8.290 nan 0.000 0.591 381 D N 0.548 120.876 120.400 -0.120 0.000 2.357 381 D HA 0.310 4.948 4.640 -0.003 0.000 0.242 381 D C 1.411 177.622 176.300 -0.148 0.000 1.153 381 D CA -0.058 53.830 54.000 -0.186 0.000 0.918 381 D CB 0.977 41.605 40.800 -0.287 0.000 1.181 381 D HN 0.072 nan 8.370 nan 0.000 0.435 382 G N 0.423 109.130 108.800 -0.155 0.000 2.556 382 G HA2 0.052 4.010 3.960 -0.003 0.000 0.215 382 G HA3 0.052 4.010 3.960 -0.003 0.000 0.215 382 G C 0.502 175.273 174.900 -0.215 0.000 1.258 382 G CA 0.332 45.318 45.100 -0.191 0.000 0.811 382 G HN 0.579 nan 8.290 nan 0.000 0.557 383 I N 0.192 120.598 120.570 -0.273 0.000 2.533 383 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 383 I C -1.162 174.587 176.117 -0.613 0.000 1.056 383 I CA -0.501 60.539 61.300 -0.434 0.000 1.057 383 I CB 2.714 40.424 38.000 -0.484 0.000 1.240 383 I HN 0.097 nan 8.210 nan 0.000 0.423 384 E N 5.332 125.135 120.200 -0.661 0.000 2.166 384 E HA 0.518 4.866 4.350 -0.003 0.000 0.275 384 E C -1.558 174.637 176.600 -0.675 0.000 0.941 384 E CA -0.633 55.417 56.400 -0.583 0.000 0.784 384 E CB 2.148 31.578 29.700 -0.450 0.000 1.115 384 E HN 0.283 nan 8.360 nan 0.000 0.399 385 F N 0.775 120.565 119.950 -0.268 0.000 2.467 385 F HA 0.477 5.002 4.527 -0.003 0.000 0.336 385 F C 0.688 176.515 175.800 0.044 0.000 1.123 385 F CA -0.694 57.256 58.000 -0.082 0.000 0.964 385 F CB 2.112 41.101 39.000 -0.019 0.000 1.136 385 F HN 0.416 nan 8.300 nan 0.000 0.447 386 G N 2.387 111.339 108.800 0.253 0.000 2.644 386 G HA2 0.279 4.236 3.960 -0.003 0.000 0.300 386 G HA3 0.279 4.236 3.960 -0.003 0.000 0.300 386 G C -0.330 174.732 174.900 0.269 0.000 1.395 386 G CA -0.826 44.423 45.100 0.249 0.000 0.964 386 G HN 0.729 nan 8.290 nan 0.000 0.511 387 N N 0.577 119.447 118.700 0.283 0.000 2.716 387 N HA -0.184 4.554 4.740 -0.003 0.000 0.250 387 N C 0.230 175.880 175.510 0.234 0.000 1.033 387 N CA 1.351 54.548 53.050 0.244 0.000 0.727 387 N CB -0.573 38.053 38.487 0.232 0.000 0.950 387 N HN 0.413 nan 8.380 nan 0.000 0.541 388 S N 0.009 115.866 115.700 0.262 0.000 2.704 388 S HA 0.590 5.058 4.470 -0.003 0.000 0.305 388 S C 0.005 174.749 174.600 0.241 0.000 1.107 388 S CA -0.655 57.706 58.200 0.269 0.000 0.993 388 S CB 2.392 65.778 63.200 0.311 0.000 1.110 388 S HN 0.179 nan 8.310 nan 0.000 0.534 389 Q N 1.571 121.531 119.800 0.268 0.000 2.347 389 Q HA 0.495 4.833 4.340 -0.003 0.000 0.271 389 Q C -0.906 175.158 176.000 0.106 0.000 1.064 389 Q CA -0.481 55.410 55.803 0.146 0.000 0.800 389 Q CB 1.347 30.121 28.738 0.059 0.000 1.304 389 Q HN 0.696 nan 8.270 nan 0.000 0.438 390 N N 0.720 119.446 118.700 0.044 0.000 2.590 390 N HA -0.132 4.606 4.740 -0.003 0.000 0.273 390 N C -1.334 174.216 175.510 0.067 0.000 1.210 390 N CA 0.626 53.705 53.050 0.048 0.000 0.676 390 N CB -0.385 38.130 38.487 0.047 0.000 0.881 390 N HN 0.422 nan 8.380 nan 0.000 0.550 391 V N 0.432 120.340 119.914 -0.009 0.000 2.769 391 V HA 0.897 5.015 4.120 -0.003 0.000 0.312 391 V C -0.010 176.090 176.094 0.009 0.000 1.061 391 V CA -0.875 61.359 62.300 -0.110 0.000 0.931 391 V CB 2.473 33.882 31.823 -0.691 0.000 1.010 391 V HN 0.364 nan 8.190 nan 0.000 0.433 392 M N 4.280 123.943 119.600 0.106 0.000 2.324 392 M HA 0.776 5.254 4.480 -0.003 0.000 0.288 392 M C -2.296 174.107 176.300 0.173 0.000 1.097 392 M CA -0.500 54.934 55.300 0.224 0.000 0.928 392 M CB 2.280 35.082 32.600 0.336 0.000 1.648 392 M HN 0.671 nan 8.290 nan 0.000 0.460 393 V N 6.183 126.153 119.914 0.093 0.000 2.524 393 V HA 0.651 4.769 4.120 -0.003 0.000 0.297 393 V C -1.168 174.790 176.094 -0.226 0.000 1.035 393 V CA -0.466 61.842 62.300 0.013 0.000 0.867 393 V CB 1.555 33.497 31.823 0.198 0.000 1.004 393 V HN 0.810 nan 8.190 nan 0.000 0.426 394 F N 2.280 121.905 119.950 -0.543 0.000 2.645 394 F HA 0.715 5.240 4.527 -0.003 0.000 0.310 394 F C 0.429 175.964 175.800 -0.441 0.000 1.102 394 F CA -1.019 56.507 58.000 -0.791 0.000 0.952 394 F CB 1.559 39.627 39.000 -1.552 0.000 1.326 394 F HN 0.327 nan 8.300 nan 0.000 0.456 395 N N -0.050 118.514 118.700 -0.227 0.000 2.732 395 N HA -0.263 4.475 4.740 -0.003 0.000 0.250 395 N C -0.830 174.533 175.510 -0.246 0.000 1.097 395 N CA 1.064 54.003 53.050 -0.185 0.000 0.812 395 N CB -1.593 36.790 38.487 -0.174 0.000 1.148 395 N HN 0.845 nan 8.380 nan 0.000 0.572 396 N N -0.265 118.254 118.700 -0.302 0.000 2.525 396 N HA 0.254 4.992 4.740 -0.003 0.000 0.271 396 N C -0.514 174.803 175.510 -0.322 0.000 1.194 396 N CA -0.131 52.673 53.050 -0.410 0.000 0.964 396 N CB 0.490 38.598 38.487 -0.632 0.000 1.126 396 N HN 0.100 nan 8.380 nan 0.000 0.452 397 F N 2.680 122.345 119.950 -0.476 0.000 2.444 397 F HA 0.470 4.994 4.527 -0.003 0.000 0.342 397 F C -1.398 174.178 175.800 -0.373 0.000 1.121 397 F CA -0.798 57.012 58.000 -0.316 0.000 0.997 397 F CB 0.474 39.307 39.000 -0.278 0.000 1.130 397 F HN 0.296 nan 8.300 nan 0.000 0.454 398 F N 4.310 123.835 119.950 -0.707 0.000 2.467 398 F HA 0.345 4.870 4.527 -0.004 0.000 0.336 398 F C -0.663 174.805 175.800 -0.552 0.000 1.123 398 F CA -0.737 57.009 58.000 -0.423 0.000 0.964 398 F CB 1.686 40.493 39.000 -0.322 0.000 1.136 398 F HN 0.389 nan 8.300 nan 0.000 0.447 399 D N 2.048 122.429 120.400 -0.032 0.000 2.330 399 D HA 0.300 4.938 4.640 -0.003 0.000 0.249 399 D C -0.965 175.457 176.300 0.203 0.000 1.306 399 D CA -0.191 53.832 54.000 0.037 0.000 0.956 399 D CB 0.928 41.821 40.800 0.154 0.000 1.261 399 D HN 0.522 nan 8.370 nan 0.000 0.544 400 T N -1.028 113.641 114.554 0.192 0.000 2.924 400 T HA 0.591 4.939 4.350 -0.003 0.000 0.291 400 T C 1.330 176.129 174.700 0.165 0.000 1.045 400 T CA -0.631 61.570 62.100 0.168 0.000 1.015 400 T CB 1.773 70.686 68.868 0.075 0.000 1.103 400 T HN 0.129 nan 8.240 nan 0.000 0.496 401 G N -0.193 108.633 108.800 0.042 0.000 2.534 401 G HA2 0.126 4.084 3.960 -0.003 0.000 0.217 401 G HA3 0.126 4.084 3.960 -0.003 0.000 0.217 401 G C 0.348 175.063 174.900 -0.308 0.000 1.128 401 G CA 0.399 45.440 45.100 -0.097 0.000 0.784 401 G HN 0.852 nan 8.290 nan 0.000 0.542 402 D N -1.146 119.000 120.400 -0.424 0.000 3.561 402 D HA 0.095 4.733 4.640 -0.003 0.000 0.302 402 D C -1.137 174.856 176.300 -0.511 0.000 1.417 402 D CA -0.595 52.884 54.000 -0.868 0.000 0.994 402 D CB 0.456 40.976 40.800 -0.465 0.000 1.358 402 D HN -0.161 nan 8.370 nan 0.000 0.626 403 D N 0.328 120.534 120.400 -0.324 0.000 2.449 403 D HA 0.040 4.678 4.640 -0.003 0.000 0.236 403 D C 1.333 177.506 176.300 -0.213 0.000 1.149 403 D CA 0.026 53.912 54.000 -0.191 0.000 0.878 403 D CB 0.871 41.560 40.800 -0.184 0.000 1.198 403 D HN 0.315 nan 8.370 nan 0.000 0.446 404 C N 1.538 120.701 119.300 -0.228 0.000 2.508 404 C HA 0.040 4.498 4.460 -0.003 0.000 0.280 404 C C 1.343 176.068 174.990 -0.441 0.000 1.262 404 C CA -0.012 58.802 59.018 -0.341 0.000 1.706 404 C CB -0.406 27.064 27.740 -0.450 0.000 2.078 404 C HN 0.500 nan 8.230 nan 0.000 0.480 405 I N 1.804 122.133 120.570 -0.402 0.000 2.410 405 I HA 0.277 4.445 4.170 -0.003 0.000 0.286 405 I C -0.501 175.413 176.117 -0.338 0.000 1.009 405 I CA 0.151 61.249 61.300 -0.337 0.000 1.111 405 I CB 0.652 38.545 38.000 -0.178 0.000 1.262 405 I HN 0.382 nan 8.210 nan 0.000 0.443 406 N N 6.324 124.769 118.700 -0.425 0.000 2.362 406 N HA 0.481 5.219 4.740 -0.003 0.000 0.298 406 N C -1.639 173.584 175.510 -0.477 0.000 1.048 406 N CA -0.389 52.455 53.050 -0.344 0.000 0.858 406 N CB 1.569 39.875 38.487 -0.301 0.000 1.218 406 N HN 0.225 nan 8.380 nan 0.000 0.488 407 F N 1.340 121.326 119.950 0.059 0.000 2.443 407 F HA 0.654 5.179 4.527 -0.004 0.000 0.335 407 F C 0.597 176.451 175.800 0.089 0.000 1.104 407 F CA -0.570 57.503 58.000 0.122 0.000 1.013 407 F CB 1.890 40.965 39.000 0.125 0.000 1.136 407 F HN 0.399 nan 8.300 nan 0.000 0.470 408 A N 1.541 124.539 122.820 0.297 0.000 2.454 408 A HA 0.892 5.210 4.320 -0.003 0.000 0.302 408 A C -0.593 177.178 177.584 0.313 0.000 1.079 408 A CA -0.293 51.904 52.037 0.267 0.000 0.731 408 A CB 1.593 20.726 19.000 0.222 0.000 1.299 408 A HN 1.080 nan 8.150 nan 0.000 0.413 409 A N 0.652 123.644 122.820 0.286 0.000 2.602 409 A HA 0.634 4.951 4.320 -0.003 0.000 0.238 409 A C 0.875 178.470 177.584 0.017 0.000 0.863 409 A CA 0.926 53.076 52.037 0.188 0.000 1.148 409 A CB -0.528 18.570 19.000 0.163 0.000 1.227 409 A HN 2.886 nan 8.150 nan 0.000 0.460 410 G N -0.327 108.402 108.800 -0.119 0.000 2.757 410 G HA2 0.358 4.316 3.960 -0.003 0.000 0.638 410 G HA3 0.358 4.316 3.960 -0.003 0.000 0.638 410 G C -0.195 174.414 174.900 -0.485 0.000 1.344 410 G CA 0.130 44.772 45.100 -0.763 0.000 0.855 410 G HN 2.148 nan 8.290 nan 0.000 0.537 411 T N -2.300 111.901 114.554 -0.589 0.000 2.991 411 T HA 0.868 5.216 4.350 -0.003 0.000 0.303 411 T C 0.914 175.160 174.700 -0.758 0.000 1.015 411 T CA 0.895 62.561 62.100 -0.723 0.000 1.007 411 T CB 1.413 69.535 68.868 -1.243 0.000 1.034 411 T HN 3.018 nan 8.240 nan 0.000 0.446 412 G N 2.622 111.171 108.800 -0.419 0.000 2.681 412 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.220 412 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.220 412 G C 0.389 175.169 174.900 -0.199 0.000 1.353 412 G CA 0.532 45.527 45.100 -0.174 0.000 0.872 412 G HN 0.975 nan 8.290 nan 0.000 0.557 413 E N 0.104 120.227 120.200 -0.127 0.000 2.106 413 E HA -0.002 4.346 4.350 -0.003 0.000 0.192 413 E C 2.408 178.920 176.600 -0.147 0.000 0.984 413 E CA 2.057 58.391 56.400 -0.110 0.000 0.806 413 E CB -0.207 29.455 29.700 -0.064 0.000 0.750 413 E HN 0.550 nan 8.360 nan 0.000 0.458 414 K N -0.376 119.868 120.400 -0.260 0.000 2.362 414 K HA -0.009 4.308 4.320 -0.003 0.000 0.200 414 K C 1.891 178.378 176.600 -0.189 0.000 1.046 414 K CA 0.720 56.843 56.287 -0.272 0.000 0.952 414 K CB -0.053 32.135 32.500 -0.520 0.000 0.753 414 K HN 0.147 nan 8.250 nan 0.000 0.466 415 A N 1.334 124.010 122.820 -0.241 0.000 2.067 415 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 415 A C 1.886 179.449 177.584 -0.035 0.000 1.158 415 A CA 0.990 52.955 52.037 -0.120 0.000 0.661 415 A CB -0.221 18.663 19.000 -0.194 0.000 0.801 415 A HN 0.243 nan 8.150 nan 0.000 0.452 416 Q N -0.141 119.639 119.800 -0.033 0.000 2.248 416 Q HA -0.188 4.150 4.340 -0.003 0.000 0.208 416 Q C 0.967 176.996 176.000 0.048 0.000 0.984 416 Q CA 1.322 57.139 55.803 0.024 0.000 0.875 416 Q CB -0.163 28.585 28.738 0.018 0.000 0.910 416 Q HN 0.693 nan 8.270 nan 0.000 0.433 417 E N 0.318 120.544 120.200 0.044 0.000 2.489 417 E HA 0.047 4.395 4.350 -0.003 0.000 0.193 417 E C 0.254 176.906 176.600 0.087 0.000 1.057 417 E CA 0.233 56.673 56.400 0.067 0.000 0.866 417 E CB 0.208 29.953 29.700 0.074 0.000 0.916 417 E HN 0.463 nan 8.360 nan 0.000 0.500 418 Q N 0.610 120.463 119.800 0.088 0.000 2.215 418 Q HA 0.300 4.638 4.340 -0.003 0.000 0.256 418 Q C -0.255 175.815 176.000 0.116 0.000 0.972 418 Q CA -0.479 55.388 55.803 0.106 0.000 0.889 418 Q CB 1.488 30.283 28.738 0.096 0.000 1.281 418 Q HN 0.029 nan 8.270 nan 0.000 0.456 419 E N 2.461 122.739 120.200 0.131 0.000 2.366 419 E HA 0.151 4.498 4.350 -0.003 0.000 0.266 419 E C -2.178 174.517 176.600 0.158 0.000 1.051 419 E CA -1.744 54.741 56.400 0.143 0.000 0.884 419 E CB 0.384 30.179 29.700 0.157 0.000 1.006 419 E HN 0.292 nan 8.360 nan 0.000 0.417 420 P HA -0.034 nan 4.420 nan 0.000 0.272 420 P C -0.650 176.755 177.300 0.175 0.000 1.230 420 P CA -0.353 62.858 63.100 0.185 0.000 0.788 420 P CB 0.540 32.346 31.700 0.178 0.000 0.949 421 M N 2.597 122.311 119.600 0.190 0.000 2.319 421 M HA 0.233 4.711 4.480 -0.003 0.000 0.343 421 M C -0.211 176.150 176.300 0.102 0.000 1.364 421 M CA 0.187 55.604 55.300 0.194 0.000 1.292 421 M CB -0.924 31.840 32.600 0.273 0.000 1.432 421 M HN 0.160 nan 8.290 nan 0.000 0.448 422 K N 3.619 124.062 120.400 0.073 0.000 2.426 422 K HA 0.723 5.041 4.320 -0.003 0.000 0.254 422 K C -0.608 175.976 176.600 -0.027 0.000 0.936 422 K CA -0.125 56.163 56.287 0.003 0.000 0.801 422 K CB 1.187 33.694 32.500 0.013 0.000 1.139 422 K HN 0.885 nan 8.250 nan 0.000 0.424 423 G N 2.249 110.999 108.800 -0.082 0.000 2.830 423 G HA2 0.209 4.167 3.960 -0.003 0.000 0.298 423 G HA3 0.209 4.167 3.960 -0.003 0.000 0.298 423 G C -0.829 174.038 174.900 -0.056 0.000 1.031 423 G CA -0.322 44.736 45.100 -0.071 0.000 1.179 423 G HN 0.784 nan 8.290 nan 0.000 0.527 424 A N 1.754 124.528 122.820 -0.077 0.000 2.414 424 A HA 0.852 5.170 4.320 -0.003 0.000 0.306 424 A C -1.034 176.654 177.584 0.173 0.000 1.054 424 A CA -0.645 51.392 52.037 0.001 0.000 0.724 424 A CB 1.760 20.707 19.000 -0.089 0.000 1.267 424 A HN 1.696 nan 8.150 nan 0.000 0.418 425 W N 3.878 125.208 121.300 0.050 0.000 2.647 425 W HA 0.647 5.305 4.660 -0.004 0.000 0.328 425 W C -2.379 174.316 176.519 0.293 0.000 1.018 425 W CA -1.355 56.077 57.345 0.145 0.000 1.245 425 W CB 1.579 31.120 29.460 0.136 0.000 1.356 425 W HN 0.389 nan 8.180 nan 0.000 0.443 426 L N 9.038 130.489 121.223 0.380 0.000 2.372 426 L HA 0.578 4.916 4.340 -0.003 0.000 0.274 426 L C -0.618 176.365 176.870 0.188 0.000 0.988 426 L CA -1.100 53.863 54.840 0.204 0.000 0.833 426 L CB -0.255 41.967 42.059 0.273 0.000 1.236 426 L HN 0.373 nan 8.230 nan 0.000 0.410 427 F N 0.649 120.532 119.950 -0.112 0.000 2.668 427 F HA 0.576 5.101 4.527 -0.003 0.000 0.309 427 F C 0.504 176.267 175.800 -0.061 0.000 1.117 427 F CA -1.077 56.840 58.000 -0.137 0.000 0.951 427 F CB 1.251 40.041 39.000 -0.351 0.000 1.323 427 F HN 0.333 nan 8.300 nan 0.000 0.451 428 N N 0.838 119.593 118.700 0.091 0.000 2.721 428 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 428 N C -1.274 174.229 175.510 -0.012 0.000 1.072 428 N CA 0.789 53.873 53.050 0.058 0.000 0.710 428 N CB -1.351 37.179 38.487 0.072 0.000 0.993 428 N HN 0.732 nan 8.380 nan 0.000 0.547 429 N N 0.051 118.731 118.700 -0.034 0.000 2.466 429 N HA 0.285 5.023 4.740 -0.003 0.000 0.294 429 N C -0.636 174.819 175.510 -0.091 0.000 1.129 429 N CA -0.291 52.674 53.050 -0.142 0.000 0.931 429 N CB 1.173 39.453 38.487 -0.346 0.000 1.193 429 N HN 0.163 nan 8.380 nan 0.000 0.500 430 Y N 1.157 121.298 120.300 -0.266 0.000 2.328 430 Y HA 0.424 4.972 4.550 -0.003 0.000 0.337 430 Y C -1.269 174.407 175.900 -0.374 0.000 0.966 430 Y CA -0.873 57.117 58.100 -0.184 0.000 1.136 430 Y CB 0.424 38.865 38.460 -0.032 0.000 1.170 430 Y HN 0.336 nan 8.280 nan 0.000 0.470 431 F N 6.676 126.412 119.950 -0.357 0.000 2.404 431 F HA 0.530 5.055 4.527 -0.003 0.000 0.354 431 F C 0.730 176.200 175.800 -0.549 0.000 1.122 431 F CA -0.432 57.368 58.000 -0.333 0.000 1.080 431 F CB 1.321 40.154 39.000 -0.278 0.000 1.131 431 F HN 0.562 nan 8.300 nan 0.000 0.471 432 R N 2.230 122.523 120.500 -0.346 0.000 1.589 432 R HA 0.507 4.845 4.340 -0.003 0.000 0.112 432 R C 0.163 176.363 176.300 -0.167 0.000 1.790 432 R CA -0.493 55.440 56.100 -0.278 0.000 1.885 432 R CB 0.380 30.530 30.300 -0.249 0.000 1.244 432 R HN 0.532 nan 8.270 nan 0.000 0.571 433 M N 0.292 119.796 119.600 -0.161 0.000 2.242 433 M HA 0.272 4.750 4.480 -0.003 0.000 0.344 433 M C 0.018 176.328 176.300 0.016 0.000 1.140 433 M CA 0.500 55.726 55.300 -0.124 0.000 1.160 433 M CB 1.555 33.962 32.600 -0.322 0.000 1.491 433 M HN 0.763 nan 8.290 nan 0.000 0.459 434 G N 0.190 109.043 108.800 0.088 0.000 2.347 434 G HA2 0.093 4.051 3.960 -0.003 0.000 0.303 434 G HA3 0.093 4.051 3.960 -0.003 0.000 0.303 434 G C -0.566 174.451 174.900 0.194 0.000 1.481 434 G CA -0.848 44.323 45.100 0.119 0.000 0.914 434 G HN 0.905 nan 8.290 nan 0.000 0.638 435 H N -0.375 118.671 119.070 -0.041 0.000 2.547 435 H HA 0.346 4.900 4.556 -0.004 0.000 0.272 435 H C 1.347 176.619 175.328 -0.093 0.000 0.989 435 H CA 0.586 56.602 56.048 -0.054 0.000 1.214 435 H CB 0.721 30.456 29.762 -0.044 0.000 1.389 435 H HN 0.892 nan 8.280 nan 0.000 0.577 436 G N -1.035 107.755 108.800 -0.017 0.000 2.503 436 G HA2 0.336 4.294 3.960 -0.003 0.000 0.305 436 G HA3 0.336 4.294 3.960 -0.003 0.000 0.305 436 G C 0.172 174.931 174.900 -0.235 0.000 1.575 436 G CA -0.149 44.879 45.100 -0.120 0.000 0.890 436 G HN 0.131 nan 8.290 nan 0.000 0.612 437 A N 1.543 124.128 122.820 -0.392 0.000 1.873 437 A HA 0.373 4.691 4.320 -0.003 0.000 0.215 437 A C 0.974 178.185 177.584 -0.622 0.000 1.186 437 A CA 1.220 52.748 52.037 -0.848 0.000 0.616 437 A CB -0.100 18.076 19.000 -1.372 0.000 0.823 437 A HN 0.689 nan 8.150 nan 0.000 0.442 438 I N 0.612 120.997 120.570 -0.308 0.000 2.439 438 I HA 0.393 4.561 4.170 -0.003 0.000 0.285 438 I C -1.271 174.845 176.117 -0.001 0.000 1.021 438 I CA -0.599 60.667 61.300 -0.056 0.000 1.091 438 I CB 1.332 39.394 38.000 0.105 0.000 1.242 438 I HN -0.104 nan 8.210 nan 0.000 0.439 439 V N 5.074 125.031 119.914 0.071 0.000 2.443 439 V HA 0.428 4.546 4.120 -0.003 0.000 0.293 439 V C 0.232 176.438 176.094 0.188 0.000 1.021 439 V CA -0.551 61.780 62.300 0.051 0.000 0.848 439 V CB 1.941 33.748 31.823 -0.028 0.000 0.998 439 V HN 0.838 nan 8.190 nan 0.000 0.424 440 T N 0.780 115.422 114.554 0.146 0.000 2.874 440 T HA 0.617 4.965 4.350 -0.003 0.000 0.321 440 T C 0.763 175.549 174.700 0.143 0.000 1.075 440 T CA 0.217 62.432 62.100 0.192 0.000 0.966 440 T CB 1.315 70.254 68.868 0.118 0.000 1.001 440 T HN 0.760 nan 8.240 nan 0.000 0.476 441 G N 0.928 109.824 108.800 0.160 0.000 2.695 441 G HA2 0.382 4.340 3.960 -0.003 0.000 0.205 441 G HA3 0.382 4.340 3.960 -0.003 0.000 0.205 441 G C 0.579 175.503 174.900 0.041 0.000 1.068 441 G CA 0.611 45.784 45.100 0.122 0.000 0.842 441 G HN 1.209 nan 8.290 nan 0.000 0.628 442 S N -0.520 115.238 115.700 0.095 0.000 1.276 442 S HA -0.229 4.239 4.470 -0.003 0.000 0.251 442 S C 0.293 175.049 174.600 0.260 0.000 0.601 442 S CA 0.804 59.087 58.200 0.139 0.000 1.044 442 S CB -1.921 61.352 63.200 0.122 0.000 1.060 442 S HN 0.657 nan 8.310 nan 0.000 0.493 443 H N 2.439 121.573 119.070 0.108 0.000 3.004 443 H HA 0.371 4.925 4.556 -0.004 0.000 0.267 443 H C 1.154 176.511 175.328 0.048 0.000 1.165 443 H CA 0.474 56.567 56.048 0.074 0.000 1.450 443 H CB 0.536 30.391 29.762 0.155 0.000 1.488 443 H HN 0.538 nan 8.280 nan 0.000 0.478 444 T N -0.868 113.736 114.554 0.084 0.000 3.084 444 T HA 0.105 4.453 4.350 -0.003 0.000 0.270 444 T C 2.052 176.650 174.700 -0.170 0.000 1.008 444 T CA 0.090 62.190 62.100 -0.001 0.000 0.900 444 T CB 0.492 69.354 68.868 -0.009 0.000 1.084 444 T HN 0.571 nan 8.240 nan 0.000 0.538 445 G N 2.011 110.712 108.800 -0.165 0.000 2.476 445 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.218 445 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.218 445 G C 1.550 176.318 174.900 -0.219 0.000 1.164 445 G CA 0.688 45.644 45.100 -0.240 0.000 0.768 445 G HN 0.754 nan 8.290 nan 0.000 0.560 446 A N -1.802 120.964 122.820 -0.089 0.000 2.275 446 A HA 0.505 4.823 4.320 -0.003 0.000 0.212 446 A C -0.105 177.619 177.584 0.232 0.000 1.201 446 A CA -0.094 51.976 52.037 0.056 0.000 0.843 446 A CB -0.411 18.641 19.000 0.086 0.000 0.873 446 A HN 0.548 nan 8.150 nan 0.000 0.492 447 W N -2.441 118.889 121.300 0.051 0.000 3.078 447 W HA -0.110 4.549 4.660 -0.003 0.000 0.403 447 W C -0.744 175.813 176.519 0.062 0.000 1.277 447 W CA -0.505 56.874 57.345 0.055 0.000 0.459 447 W CB -0.841 28.638 29.460 0.033 0.000 2.859 447 W HN 0.150 nan 8.180 nan 0.000 0.416 448 I N 3.430 124.185 120.570 0.309 0.000 2.378 448 I HA 0.500 4.668 4.170 -0.003 0.000 0.291 448 I C 0.197 176.382 176.117 0.114 0.000 0.992 448 I CA -0.578 60.826 61.300 0.174 0.000 1.154 448 I CB 1.287 39.373 38.000 0.143 0.000 1.315 448 I HN 0.278 nan 8.210 nan 0.000 0.448 449 E N 4.773 124.966 120.200 -0.011 0.000 2.412 449 E HA 0.348 4.696 4.350 -0.003 0.000 0.279 449 E C -1.533 174.969 176.600 -0.162 0.000 0.984 449 E CA -0.882 55.467 56.400 -0.085 0.000 0.788 449 E CB 1.890 31.554 29.700 -0.060 0.000 1.277 449 E HN 0.467 nan 8.360 nan 0.000 0.455 450 D N 0.957 121.242 120.400 -0.193 0.000 2.778 450 D HA -0.096 4.542 4.640 -0.003 0.000 0.246 450 D C -0.703 175.470 176.300 -0.211 0.000 1.107 450 D CA 0.724 54.614 54.000 -0.185 0.000 0.732 450 D CB -0.869 39.845 40.800 -0.142 0.000 1.055 450 D HN 0.374 nan 8.370 nan 0.000 0.429 451 I N 0.877 121.292 120.570 -0.258 0.000 2.378 451 I HA 0.444 4.612 4.170 -0.003 0.000 0.291 451 I C 0.338 176.363 176.117 -0.154 0.000 0.992 451 I CA -0.878 60.262 61.300 -0.266 0.000 1.154 451 I CB 1.510 39.256 38.000 -0.423 0.000 1.315 451 I HN 0.051 nan 8.210 nan 0.000 0.448 452 L N 6.634 127.837 121.223 -0.033 0.000 2.372 452 L HA 0.809 5.147 4.340 -0.003 0.000 0.274 452 L C -0.589 176.386 176.870 0.175 0.000 0.988 452 L CA -0.301 54.562 54.840 0.038 0.000 0.833 452 L CB 1.478 43.533 42.059 -0.007 0.000 1.236 452 L HN 0.665 nan 8.230 nan 0.000 0.410 453 A N 5.160 128.026 122.820 0.077 0.000 2.285 453 A HA 0.776 5.094 4.320 -0.003 0.000 0.310 453 A C -0.776 176.737 177.584 -0.118 0.000 1.266 453 A CA -0.350 51.703 52.037 0.028 0.000 0.832 453 A CB 0.514 19.495 19.000 -0.031 0.000 1.163 453 A HN 0.776 nan 8.150 nan 0.000 0.499 454 E N 1.312 121.515 120.200 0.006 0.000 2.390 454 E HA 0.523 4.871 4.350 -0.003 0.000 0.277 454 E C -0.616 176.013 176.600 0.048 0.000 0.939 454 E CA -1.230 55.154 56.400 -0.027 0.000 0.769 454 E CB 0.786 30.524 29.700 0.062 0.000 1.251 454 E HN 0.479 nan 8.360 nan 0.000 0.450 455 N N 0.986 119.698 118.700 0.021 0.000 2.727 455 N HA -0.151 4.587 4.740 -0.003 0.000 0.251 455 N C -1.361 174.214 175.510 0.109 0.000 1.040 455 N CA 0.750 53.864 53.050 0.106 0.000 0.712 455 N CB -0.939 37.638 38.487 0.150 0.000 0.912 455 N HN 0.533 nan 8.380 nan 0.000 0.545 456 N N -0.467 118.266 118.700 0.054 0.000 2.381 456 N HA 0.666 5.404 4.740 -0.003 0.000 0.294 456 N C -0.815 174.711 175.510 0.026 0.000 1.216 456 N CA -0.460 52.646 53.050 0.093 0.000 0.803 456 N CB 2.171 40.779 38.487 0.201 0.000 1.372 456 N HN -0.106 nan 8.380 nan 0.000 0.500 457 V N 1.635 121.557 119.914 0.013 0.000 2.656 457 V HA 0.492 4.610 4.120 -0.003 0.000 0.307 457 V C -0.888 175.101 176.094 -0.175 0.000 1.051 457 V CA -0.586 61.563 62.300 -0.252 0.000 0.893 457 V CB 1.687 33.252 31.823 -0.429 0.000 0.999 457 V HN 0.548 nan 8.190 nan 0.000 0.426 458 M N 5.610 125.095 119.600 -0.192 0.000 2.321 458 M HA 0.535 5.013 4.480 -0.003 0.000 0.315 458 M C -1.172 175.169 176.300 0.069 0.000 1.052 458 M CA -0.545 54.711 55.300 -0.072 0.000 0.936 458 M CB 1.504 34.100 32.600 -0.006 0.000 1.639 458 M HN 0.597 nan 8.290 nan 0.000 0.433 459 Y N 3.843 124.040 120.300 -0.172 0.000 2.331 459 Y HA 0.623 5.171 4.550 -0.003 0.000 0.326 459 Y C 0.023 175.907 175.900 -0.026 0.000 1.020 459 Y CA -1.149 56.965 58.100 0.022 0.000 1.136 459 Y CB 0.940 39.503 38.460 0.173 0.000 1.157 459 Y HN 0.699 nan 8.280 nan 0.000 0.444 460 L N 2.933 123.932 121.223 -0.372 0.000 5.044 460 L HA -0.260 4.078 4.340 -0.003 0.000 0.412 460 L C 0.263 177.006 176.870 -0.213 0.000 0.971 460 L CA 0.946 55.540 54.840 -0.410 0.000 1.411 460 L CB -1.891 39.805 42.059 -0.605 0.000 1.884 460 L HN 0.699 nan 8.230 nan 0.000 0.631 461 T N -0.219 114.251 114.554 -0.141 0.000 2.940 461 T HA 0.053 4.401 4.350 -0.003 0.000 0.309 461 T C 1.047 175.700 174.700 -0.080 0.000 1.056 461 T CA -0.059 61.984 62.100 -0.095 0.000 1.137 461 T CB 1.086 69.896 68.868 -0.097 0.000 0.976 461 T HN 0.083 nan 8.240 nan 0.000 0.547 462 D N 0.989 121.355 120.400 -0.057 0.000 2.104 462 D HA -0.006 4.632 4.640 -0.003 0.000 0.194 462 D C 0.625 176.880 176.300 -0.077 0.000 0.994 462 D CA 1.427 55.388 54.000 -0.065 0.000 0.830 462 D CB 0.066 40.825 40.800 -0.067 0.000 0.959 462 D HN 0.531 nan 8.370 nan 0.000 0.452 463 I N -1.543 118.971 120.570 -0.093 0.000 2.722 463 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 463 I C 1.186 177.207 176.117 -0.159 0.000 1.267 463 I CA -0.737 60.494 61.300 -0.116 0.000 1.036 463 I CB 2.501 40.432 38.000 -0.115 0.000 1.281 463 I HN -0.120 nan 8.210 nan 0.000 0.423 464 G N 4.875 113.568 108.800 -0.178 0.000 2.434 464 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.214 464 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.214 464 G C 0.116 174.794 174.900 -0.370 0.000 1.202 464 G CA 0.847 45.818 45.100 -0.216 0.000 0.788 464 G HN 0.362 nan 8.290 nan 0.000 0.539 465 L N -0.257 120.656 121.223 -0.516 0.000 2.376 465 L HA 0.784 5.121 4.340 -0.003 0.000 0.275 465 L C -0.830 175.885 176.870 -0.257 0.000 0.987 465 L CA -1.120 53.452 54.840 -0.446 0.000 0.828 465 L CB 2.178 43.801 42.059 -0.726 0.000 1.249 465 L HN 0.103 nan 8.230 nan 0.000 0.409 466 R N 4.486 124.884 120.500 -0.170 0.000 2.409 466 R HA 0.879 5.217 4.340 -0.003 0.000 0.313 466 R C -1.581 174.631 176.300 -0.148 0.000 0.953 466 R CA -0.060 55.953 56.100 -0.145 0.000 0.849 466 R CB 1.595 31.834 30.300 -0.101 0.000 1.171 466 R HN 0.741 nan 8.270 nan 0.000 0.458 467 A N 5.181 127.832 122.820 -0.280 0.000 2.331 467 A HA 0.709 5.027 4.320 -0.003 0.000 0.320 467 A C -1.125 176.239 177.584 -0.366 0.000 1.138 467 A CA -0.767 50.988 52.037 -0.470 0.000 0.790 467 A CB 0.734 19.072 19.000 -1.103 0.000 1.206 467 A HN 0.798 nan 8.150 nan 0.000 0.470 468 K N 0.595 120.980 120.400 -0.025 0.000 2.527 468 K HA 0.855 5.172 4.320 -0.003 0.000 0.260 468 K C -0.736 176.076 176.600 0.354 0.000 0.937 468 K CA -0.575 55.836 56.287 0.205 0.000 0.826 468 K CB 2.044 34.598 32.500 0.090 0.000 1.359 468 K HN 0.601 nan 8.250 nan 0.000 0.434 469 S N -0.008 115.870 115.700 0.297 0.000 2.755 469 S HA 0.603 5.071 4.470 -0.003 0.000 0.286 469 S C -1.757 172.887 174.600 0.072 0.000 1.207 469 S CA -0.110 58.182 58.200 0.154 0.000 0.892 469 S CB 1.414 64.646 63.200 0.053 0.000 1.240 469 S HN 1.010 nan 8.310 nan 0.000 0.525 470 T N -0.997 113.574 114.554 0.027 0.000 2.900 470 T HA 0.580 4.928 4.350 -0.003 0.000 0.303 470 T C 0.883 175.573 174.700 -0.017 0.000 1.142 470 T CA 0.088 62.200 62.100 0.021 0.000 1.007 470 T CB 1.180 70.099 68.868 0.084 0.000 1.156 470 T HN 0.381 nan 8.240 nan 0.000 0.490 471 S N 1.164 116.857 115.700 -0.012 0.000 2.381 471 S HA -0.201 4.267 4.470 -0.003 0.000 0.230 471 S C 2.264 176.853 174.600 -0.018 0.000 1.052 471 S CA 2.502 60.684 58.200 -0.029 0.000 1.068 471 S CB -0.908 62.291 63.200 -0.001 0.000 0.918 471 S HN 1.047 nan 8.310 nan 0.000 0.448 472 T N 0.177 114.751 114.554 0.034 0.000 3.023 472 T HA 0.120 4.468 4.350 -0.003 0.000 0.266 472 T C 1.644 176.397 174.700 0.089 0.000 1.093 472 T CA 0.381 62.517 62.100 0.061 0.000 1.129 472 T CB -0.316 68.602 68.868 0.084 0.000 0.899 472 T HN 0.213 nan 8.240 nan 0.000 0.491 473 I N 2.135 122.742 120.570 0.061 0.000 2.286 473 I HA 0.126 4.294 4.170 -0.003 0.000 0.248 473 I C 1.945 177.982 176.117 -0.132 0.000 1.115 473 I CA 1.330 62.611 61.300 -0.032 0.000 1.392 473 I CB -2.284 35.702 38.000 -0.023 0.000 1.065 473 I HN 0.652 nan 8.210 nan 0.000 0.418 474 G N -0.397 108.310 108.800 -0.155 0.000 2.782 474 G HA2 0.118 4.076 3.960 -0.003 0.000 0.228 474 G HA3 0.118 4.076 3.960 -0.003 0.000 0.228 474 G C 0.590 175.238 174.900 -0.420 0.000 1.372 474 G CA -0.175 44.782 45.100 -0.239 0.000 0.862 474 G HN 1.054 nan 8.290 nan 0.000 0.547 475 G N -1.136 107.288 108.800 -0.627 0.000 2.591 475 G HA2 0.416 4.374 3.960 -0.003 0.000 0.298 475 G HA3 0.416 4.374 3.960 -0.003 0.000 0.298 475 G C 1.328 175.248 174.900 -1.632 0.000 1.195 475 G CA 1.982 46.236 45.100 -1.410 0.000 0.989 475 G HN 3.305 nan 8.290 nan 0.000 0.551 476 G N -2.028 106.051 108.800 -1.203 0.000 2.302 476 G HA2 0.626 4.584 3.960 -0.003 0.000 0.264 476 G HA3 0.626 4.584 3.960 -0.003 0.000 0.264 476 G C -0.534 174.424 174.900 0.097 0.000 1.335 476 G CA 1.023 45.796 45.100 -0.545 0.000 0.982 476 G HN 2.655 nan 8.290 nan 0.000 0.473 477 A N -0.174 122.997 122.820 0.585 0.000 2.414 477 A HA 1.004 5.321 4.320 -0.003 0.000 0.306 477 A C -0.072 177.871 177.584 0.598 0.000 1.054 477 A CA 0.249 52.658 52.037 0.621 0.000 0.724 477 A CB 1.464 20.788 19.000 0.541 0.000 1.267 477 A HN 1.680 nan 8.150 nan 0.000 0.418 478 R N 1.382 122.010 120.500 0.214 0.000 2.739 478 R HA 0.649 4.987 4.340 -0.003 0.000 0.271 478 R C -0.587 175.565 176.300 -0.247 0.000 1.010 478 R CA -0.707 55.306 56.100 -0.144 0.000 0.897 478 R CB 0.714 30.573 30.300 -0.734 0.000 1.236 478 R HN 0.712 nan 8.270 nan 0.000 0.466 479 N N -0.005 118.538 118.700 -0.261 0.000 2.708 479 N HA -0.134 4.604 4.740 -0.003 0.000 0.255 479 N C -1.772 173.541 175.510 -0.328 0.000 1.046 479 N CA 0.693 53.605 53.050 -0.229 0.000 0.715 479 N CB -0.484 37.893 38.487 -0.182 0.000 0.895 479 N HN 0.460 nan 8.380 nan 0.000 0.545 480 V N 1.300 120.891 119.914 -0.539 0.000 2.409 480 V HA 0.525 4.643 4.120 -0.003 0.000 0.291 480 V C 0.477 176.318 176.094 -0.421 0.000 1.020 480 V CA -0.440 61.462 62.300 -0.663 0.000 0.848 480 V CB 1.977 32.992 31.823 -1.346 0.000 0.990 480 V HN 0.328 nan 8.190 nan 0.000 0.430 481 T N 5.665 120.096 114.554 -0.205 0.000 2.792 481 T HA 0.557 4.905 4.350 -0.003 0.000 0.280 481 T C -0.953 173.777 174.700 0.050 0.000 0.990 481 T CA -0.167 61.899 62.100 -0.057 0.000 0.960 481 T CB 0.976 69.814 68.868 -0.050 0.000 0.939 481 T HN 0.456 nan 8.240 nan 0.000 0.439 482 F N 5.562 125.472 119.950 -0.067 0.000 2.434 482 F HA 0.602 5.127 4.527 -0.003 0.000 0.355 482 F C 0.027 175.811 175.800 -0.027 0.000 1.115 482 F CA -0.777 57.200 58.000 -0.039 0.000 1.010 482 F CB 0.647 39.624 39.000 -0.037 0.000 1.234 482 F HN 0.555 nan 8.300 nan 0.000 0.439 483 R N 3.684 124.075 120.500 -0.182 0.000 2.707 483 R HA 0.466 4.804 4.340 -0.003 0.000 0.272 483 R C -0.936 175.208 176.300 -0.259 0.000 1.011 483 R CA -0.851 55.171 56.100 -0.130 0.000 0.893 483 R CB 1.165 31.432 30.300 -0.054 0.000 1.233 483 R HN 0.523 nan 8.270 nan 0.000 0.464 484 N N 0.224 118.708 118.700 -0.360 0.000 2.740 484 N HA -0.181 4.556 4.740 -0.003 0.000 0.248 484 N C -1.605 173.669 175.510 -0.393 0.000 1.062 484 N CA 1.245 53.914 53.050 -0.635 0.000 0.704 484 N CB -1.398 36.956 38.487 -0.223 0.000 0.968 484 N HN 0.772 nan 8.380 nan 0.000 0.547 485 N N -0.267 118.233 118.700 -0.333 0.000 2.272 485 N HA 0.744 5.482 4.740 -0.003 0.000 0.305 485 N C -0.689 174.824 175.510 0.005 0.000 1.103 485 N CA -0.599 52.350 53.050 -0.168 0.000 0.791 485 N CB 1.668 39.932 38.487 -0.372 0.000 1.356 485 N HN 0.243 nan 8.380 nan 0.000 0.486 486 A N 1.954 124.799 122.820 0.042 0.000 2.342 486 A HA 0.780 5.098 4.320 -0.003 0.000 0.323 486 A C -0.823 176.795 177.584 0.056 0.000 1.125 486 A CA -0.510 51.601 52.037 0.124 0.000 0.785 486 A CB 0.613 19.731 19.000 0.197 0.000 1.221 486 A HN 0.598 nan 8.150 nan 0.000 0.463 487 M N 1.901 121.683 119.600 0.303 0.000 2.446 487 M HA 0.575 5.053 4.480 -0.003 0.000 0.294 487 M C -0.467 176.104 176.300 0.451 0.000 1.158 487 M CA -0.421 55.069 55.300 0.317 0.000 0.899 487 M CB 2.715 35.437 32.600 0.202 0.000 1.687 487 M HN 0.824 nan 8.290 nan 0.000 0.455 488 R N 1.201 121.982 120.500 0.469 0.000 2.604 488 R HA 0.340 4.678 4.340 -0.003 0.000 0.281 488 R C -1.315 175.155 176.300 0.283 0.000 1.020 488 R CA -0.199 56.111 56.100 0.349 0.000 0.899 488 R CB 1.305 31.752 30.300 0.245 0.000 1.205 488 R HN 0.809 nan 8.270 nan 0.000 0.450 489 D N 2.564 123.054 120.400 0.151 0.000 2.723 489 D HA -0.180 4.458 4.640 -0.003 0.000 0.236 489 D C -0.435 175.850 176.300 -0.025 0.000 1.138 489 D CA 1.000 55.030 54.000 0.049 0.000 0.676 489 D CB -0.881 39.939 40.800 0.034 0.000 1.069 489 D HN 0.430 nan 8.370 nan 0.000 0.430 490 L N -0.268 120.960 121.223 0.007 0.000 2.499 490 L HA 0.228 4.566 4.340 -0.003 0.000 0.273 490 L C 1.926 178.769 176.870 -0.046 0.000 1.195 490 L CA 0.229 55.052 54.840 -0.028 0.000 0.882 490 L CB 0.608 42.661 42.059 -0.011 0.000 1.133 490 L HN 0.131 nan 8.230 nan 0.000 0.483 491 A N 3.694 126.474 122.820 -0.066 0.000 2.066 491 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 491 A C 1.876 179.428 177.584 -0.055 0.000 1.157 491 A CA 1.191 53.191 52.037 -0.063 0.000 0.670 491 A CB 0.008 18.967 19.000 -0.069 0.000 0.804 491 A HN 0.889 nan 8.150 nan 0.000 0.453 492 K N -2.178 118.189 120.400 -0.057 0.000 2.572 492 K HA 0.310 4.628 4.320 -0.003 0.000 0.234 492 K C 0.024 176.594 176.600 -0.050 0.000 1.374 492 K CA 0.159 56.412 56.287 -0.057 0.000 0.771 492 K CB 0.449 32.906 32.500 -0.071 0.000 1.738 492 K HN 0.380 nan 8.250 nan 0.000 0.388 493 Q N -0.390 119.377 119.800 -0.056 0.000 2.565 493 Q HA 0.284 4.622 4.340 -0.003 0.000 0.294 493 Q C 0.312 176.275 176.000 -0.062 0.000 1.005 493 Q CA -0.567 55.205 55.803 -0.053 0.000 0.771 493 Q CB 2.638 31.340 28.738 -0.059 0.000 1.486 493 Q HN -0.076 nan 8.270 nan 0.000 0.422 494 V N -0.254 119.625 119.914 -0.059 0.000 2.391 494 V HA 0.198 4.316 4.120 -0.003 0.000 0.237 494 V C 0.384 176.386 176.094 -0.152 0.000 1.046 494 V CA 0.949 63.202 62.300 -0.078 0.000 1.053 494 V CB 0.208 32.008 31.823 -0.039 0.000 0.704 494 V HN 0.706 nan 8.190 nan 0.000 0.475 495 M N 0.537 120.060 119.600 -0.128 0.000 2.267 495 M HA 0.614 5.092 4.480 -0.003 0.000 0.289 495 M C -2.289 173.943 176.300 -0.114 0.000 1.043 495 M CA -0.255 54.943 55.300 -0.170 0.000 0.928 495 M CB 2.158 34.666 32.600 -0.153 0.000 1.613 495 M HN 0.008 nan 8.290 nan 0.000 0.450 496 V N 6.219 126.048 119.914 -0.141 0.000 2.525 496 V HA 0.532 4.650 4.120 -0.003 0.000 0.299 496 V C -0.857 175.129 176.094 -0.180 0.000 1.034 496 V CA -0.437 61.793 62.300 -0.117 0.000 0.863 496 V CB 1.936 33.702 31.823 -0.095 0.000 0.999 496 V HN 0.963 nan 8.190 nan 0.000 0.423 497 M N 5.043 124.533 119.600 -0.184 0.000 2.053 497 M HA 0.582 5.060 4.480 -0.003 0.000 0.297 497 M C -0.454 175.826 176.300 -0.033 0.000 0.921 497 M CA -0.268 54.835 55.300 -0.328 0.000 0.918 497 M CB 2.080 34.358 32.600 -0.536 0.000 1.499 497 M HN 0.760 nan 8.290 nan 0.000 0.422 498 T N 0.206 114.823 114.554 0.106 0.000 2.903 498 T HA 0.720 5.068 4.350 -0.003 0.000 0.299 498 T C -1.015 173.861 174.700 0.294 0.000 1.093 498 T CA -0.942 61.285 62.100 0.211 0.000 1.002 498 T CB 1.683 70.595 68.868 0.074 0.000 1.127 498 T HN 0.291 nan 8.240 nan 0.000 0.488 499 L N 3.085 124.428 121.223 0.199 0.000 2.264 499 L HA 0.534 4.871 4.340 -0.003 0.000 0.289 499 L C -0.074 176.732 176.870 -0.107 0.000 1.044 499 L CA 0.009 54.879 54.840 0.050 0.000 0.807 499 L CB 0.721 42.785 42.059 0.009 0.000 1.192 499 L HN 0.752 nan 8.230 nan 0.000 0.425 500 D N 1.946 122.271 120.400 -0.124 0.000 2.506 500 D HA 0.413 5.051 4.640 -0.003 0.000 0.254 500 D C -0.787 175.324 176.300 -0.315 0.000 1.089 500 D CA -0.150 53.685 54.000 -0.274 0.000 1.050 500 D CB 1.046 41.794 40.800 -0.087 0.000 1.221 500 D HN 0.166 nan 8.370 nan 0.000 0.589 501 Y N 0.088 120.425 120.300 0.062 0.000 2.387 501 Y HA 0.537 5.086 4.550 -0.002 0.000 0.330 501 Y C 0.993 176.935 175.900 0.070 0.000 1.133 501 Y CA -1.287 56.847 58.100 0.057 0.000 1.152 501 Y CB 0.476 38.961 38.460 0.041 0.000 1.215 501 Y HN 0.371 nan 8.280 nan 0.000 0.466 509 D N 3.840 124.252 120.400 0.020 0.000 2.478 509 D HA 0.583 5.221 4.640 -0.003 0.000 0.269 509 D C -1.196 175.088 176.300 -0.027 0.000 1.232 509 D CA 0.518 54.443 54.000 -0.125 0.000 1.059 509 D CB 0.867 41.492 40.800 -0.291 0.000 1.104 509 D HN 0.335 nan 8.370 nan 0.000 0.566 510 Y N -2.860 117.453 120.300 0.022 0.000 2.576 510 Y HA 0.654 5.203 4.550 -0.002 0.000 0.346 510 Y C -2.572 173.277 175.900 -0.085 0.000 1.018 510 Y CA -2.825 55.247 58.100 -0.047 0.000 1.050 510 Y CB -0.168 38.222 38.460 -0.117 0.000 1.280 510 Y HN 0.110 nan 8.280 nan 0.000 0.474 511 P HA 0.148 nan 4.420 nan 0.000 0.267 511 P C -2.579 174.760 177.300 0.064 0.000 1.205 511 P CA -0.792 62.307 63.100 -0.002 0.000 0.765 511 P CB 0.215 31.899 31.700 -0.026 0.000 0.828 512 P HA 0.147 nan 4.420 nan 0.000 0.274 512 P C -0.578 176.738 177.300 0.026 0.000 1.237 512 P CA -0.324 62.812 63.100 0.061 0.000 0.793 512 P CB 0.634 32.334 31.700 0.000 0.000 0.977 513 A N 2.726 125.556 122.820 0.016 0.000 2.386 513 A HA 0.151 4.469 4.320 -0.003 0.000 0.248 513 A C 1.342 178.909 177.584 -0.029 0.000 1.082 513 A CA -0.067 51.951 52.037 -0.032 0.000 0.789 513 A CB 0.043 19.001 19.000 -0.069 0.000 1.025 513 A HN 0.426 nan 8.150 nan 0.000 0.490 514 K N 0.792 121.173 120.400 -0.031 0.000 2.186 514 K HA 0.148 4.466 4.320 -0.003 0.000 0.202 514 K C 0.135 176.712 176.600 -0.038 0.000 1.052 514 K CA 1.025 57.295 56.287 -0.027 0.000 0.965 514 K CB -0.172 32.316 32.500 -0.019 0.000 0.746 514 K HN 0.709 nan 8.250 nan 0.000 0.457 515 I N 3.384 123.925 120.570 -0.048 0.000 2.339 515 I HA 0.171 4.339 4.170 -0.003 0.000 0.290 515 I C -2.366 173.691 176.117 -0.100 0.000 0.994 515 I CA -2.550 58.710 61.300 -0.067 0.000 1.191 515 I CB 1.434 39.409 38.000 -0.042 0.000 1.343 515 I HN -0.197 nan 8.210 nan 0.000 0.458 516 P HA 0.037 nan 4.420 nan 0.000 0.267 516 P C -0.281 176.898 177.300 -0.201 0.000 1.200 516 P CA -0.244 62.770 63.100 -0.144 0.000 0.772 516 P CB 0.489 32.098 31.700 -0.152 0.000 0.855 517 A N 2.434 125.112 122.820 -0.238 0.000 2.555 517 A HA 0.155 4.473 4.320 -0.003 0.000 0.233 517 A C 0.226 177.587 177.584 -0.371 0.000 1.060 517 A CA 0.575 52.395 52.037 -0.362 0.000 0.759 517 A CB -0.433 18.354 19.000 -0.356 0.000 0.995 517 A HN 0.635 nan 8.150 nan 0.000 0.506 518 Q N 0.334 119.893 119.800 -0.403 0.000 2.379 518 Q HA 0.624 4.962 4.340 -0.003 0.000 0.278 518 Q C -2.074 173.831 176.000 -0.158 0.000 1.068 518 Q CA -0.613 55.092 55.803 -0.163 0.000 0.816 518 Q CB 1.314 30.120 28.738 0.114 0.000 1.387 518 Q HN 0.586 nan 8.270 nan 0.000 0.413 519 F N 3.371 123.515 119.950 0.323 0.000 2.444 519 F HA 0.564 5.089 4.527 -0.004 0.000 0.342 519 F C -0.559 175.433 175.800 0.319 0.000 1.121 519 F CA -0.625 57.434 58.000 0.098 0.000 0.997 519 F CB 1.033 39.679 39.000 -0.590 0.000 1.130 519 F HN 0.479 nan 8.300 nan 0.000 0.454 520 Y N -0.862 119.730 120.300 0.487 0.000 2.609 520 Y HA 0.580 5.128 4.550 -0.004 0.000 0.336 520 Y C -0.530 175.629 175.900 0.432 0.000 1.129 520 Y CA -2.159 56.163 58.100 0.369 0.000 1.040 520 Y CB 1.353 39.965 38.460 0.254 0.000 1.310 520 Y HN 0.515 nan 8.280 nan 0.000 0.460 521 D N 0.925 121.584 120.400 0.431 0.000 2.848 521 D HA -0.206 4.431 4.640 -0.003 0.000 0.245 521 D C -1.926 174.532 176.300 0.263 0.000 1.122 521 D CA 0.911 55.088 54.000 0.294 0.000 0.769 521 D CB -1.195 39.727 40.800 0.204 0.000 1.025 521 D HN 0.538 nan 8.370 nan 0.000 0.423 522 F N 0.524 120.483 119.950 0.013 0.000 2.436 522 F HA 0.506 5.031 4.527 -0.003 0.000 0.340 522 F C 0.932 176.756 175.800 0.041 0.000 1.113 522 F CA -0.339 57.663 58.000 0.005 0.000 1.022 522 F CB 2.086 41.068 39.000 -0.030 0.000 1.128 522 F HN -0.136 nan 8.300 nan 0.000 0.466 523 T N 5.362 120.013 114.554 0.162 0.000 2.791 523 T HA 0.484 4.832 4.350 -0.003 0.000 0.288 523 T C -1.235 173.561 174.700 0.159 0.000 0.999 523 T CA -0.409 61.796 62.100 0.174 0.000 0.952 523 T CB 0.973 69.923 68.868 0.135 0.000 0.938 523 T HN 0.378 nan 8.240 nan 0.000 0.444 524 L N 4.229 125.551 121.223 0.166 0.000 2.294 524 L HA 0.722 5.060 4.340 -0.003 0.000 0.283 524 L C -0.523 176.439 176.870 0.153 0.000 1.015 524 L CA -0.185 54.768 54.840 0.189 0.000 0.831 524 L CB 0.747 42.904 42.059 0.164 0.000 1.217 524 L HN 0.524 nan 8.230 nan 0.000 0.420 525 K N 4.130 124.611 120.400 0.135 0.000 2.535 525 K HA 0.424 4.742 4.320 -0.003 0.000 0.251 525 K C -0.911 175.700 176.600 0.018 0.000 0.942 525 K CA -0.544 55.788 56.287 0.076 0.000 0.798 525 K CB 1.083 33.616 32.500 0.056 0.000 1.267 525 K HN 0.647 nan 8.250 nan 0.000 0.434 526 N N 0.941 119.650 118.700 0.015 0.000 2.726 526 N HA -0.135 4.603 4.740 -0.003 0.000 0.253 526 N C -1.459 173.970 175.510 -0.135 0.000 1.059 526 N CA 0.763 53.791 53.050 -0.036 0.000 0.701 526 N CB -1.124 37.318 38.487 -0.076 0.000 0.899 526 N HN 0.239 nan 8.380 nan 0.000 0.548 527 V N 0.228 120.133 119.914 -0.014 0.000 2.656 527 V HA 0.696 4.814 4.120 -0.003 0.000 0.307 527 V C 0.418 176.537 176.094 0.043 0.000 1.051 527 V CA -0.492 61.826 62.300 0.030 0.000 0.893 527 V CB 2.366 34.286 31.823 0.161 0.000 0.999 527 V HN 0.431 nan 8.190 nan 0.000 0.426 528 T N 1.420 116.016 114.554 0.070 0.000 2.863 528 T HA 0.842 5.190 4.350 -0.003 0.000 0.285 528 T C -0.968 173.855 174.700 0.206 0.000 1.009 528 T CA -0.768 61.349 62.100 0.027 0.000 0.989 528 T CB 1.801 70.568 68.868 -0.168 0.000 1.004 528 T HN 0.354 nan 8.240 nan 0.000 0.455 529 V N 2.207 122.302 119.914 0.301 0.000 2.525 529 V HA 0.500 4.618 4.120 -0.003 0.000 0.299 529 V C -1.081 175.258 176.094 0.408 0.000 1.034 529 V CA -0.760 61.730 62.300 0.317 0.000 0.863 529 V CB 1.696 33.621 31.823 0.169 0.000 0.999 529 V HN 1.055 nan 8.190 nan 0.000 0.423 530 D N 4.501 125.088 120.400 0.311 0.000 2.441 530 D HA 0.459 5.097 4.640 -0.003 0.000 0.231 530 D C -0.263 176.056 176.300 0.031 0.000 1.073 530 D CA 0.042 54.069 54.000 0.044 0.000 0.850 530 D CB 0.251 40.996 40.800 -0.092 0.000 1.062 530 D HN 0.733 nan 8.370 nan 0.000 0.524 531 N N 1.823 120.523 118.700 0.001 0.000 3.779 531 N HA -0.164 4.574 4.740 -0.003 0.000 0.279 531 N C -1.446 174.080 175.510 0.026 0.000 2.052 531 N CA 0.118 53.170 53.050 0.004 0.000 2.429 531 N CB -0.461 38.026 38.487 -0.001 0.000 0.554 531 N HN 0.230 nan 8.380 nan 0.000 0.551 532 S N 0.873 116.582 115.700 0.015 0.000 2.640 532 S HA 0.507 4.975 4.470 -0.003 0.000 0.320 532 S C 0.866 175.460 174.600 -0.009 0.000 1.097 532 S CA -0.008 58.195 58.200 0.005 0.000 1.092 532 S CB 0.925 64.130 63.200 0.007 0.000 0.988 532 S HN 0.557 nan 8.310 nan 0.000 0.470 533 T N 1.741 116.285 114.554 -0.018 0.000 3.086 533 T HA 0.330 4.678 4.350 -0.003 0.000 0.250 533 T C 0.899 175.583 174.700 -0.027 0.000 1.074 533 T CA 0.057 62.144 62.100 -0.022 0.000 0.988 533 T CB -0.086 68.767 68.868 -0.024 0.000 0.988 533 T HN 0.597 nan 8.240 nan 0.000 0.530 534 G N 1.388 110.170 108.800 -0.031 0.000 2.507 534 G HA2 0.417 4.375 3.960 -0.003 0.000 0.271 534 G HA3 0.417 4.375 3.960 -0.003 0.000 0.271 534 G C 0.674 175.553 174.900 -0.034 0.000 1.189 534 G CA -0.667 44.412 45.100 -0.035 0.000 0.859 534 G HN 0.453 nan 8.290 nan 0.000 0.542 535 K N -0.248 120.130 120.400 -0.036 0.000 2.366 535 K HA 0.028 4.346 4.320 -0.003 0.000 0.198 535 K C 0.603 177.176 176.600 -0.045 0.000 1.044 535 K CA 0.315 56.578 56.287 -0.038 0.000 0.973 535 K CB -0.029 32.450 32.500 -0.036 0.000 0.767 535 K HN 0.454 nan 8.250 nan 0.000 0.475 536 N N 1.694 120.368 118.700 -0.044 0.000 2.445 536 N HA 0.171 4.909 4.740 -0.003 0.000 0.264 536 N C -2.711 172.769 175.510 -0.050 0.000 1.227 536 N CA -1.926 51.096 53.050 -0.048 0.000 0.963 536 N CB 0.669 39.129 38.487 -0.044 0.000 1.188 536 N HN -0.065 nan 8.380 nan 0.000 0.491 537 P HA -0.064 nan 4.420 nan 0.000 0.262 537 P C 0.316 177.592 177.300 -0.039 0.000 1.182 537 P CA 0.125 63.191 63.100 -0.057 0.000 0.761 537 P CB 0.601 32.264 31.700 -0.062 0.000 0.795 538 S N 3.943 119.629 115.700 -0.023 0.000 2.370 538 S HA -0.121 4.347 4.470 -0.003 0.000 0.226 538 S C 0.744 175.341 174.600 -0.005 0.000 1.033 538 S CA 1.123 59.323 58.200 -0.000 0.000 1.011 538 S CB -0.653 62.578 63.200 0.051 0.000 0.852 538 S HN 0.394 nan 8.310 nan 0.000 0.457 539 I N 1.178 121.750 120.570 0.002 0.000 2.410 539 I HA 0.430 4.598 4.170 -0.003 0.000 0.286 539 I C -0.553 175.566 176.117 0.004 0.000 1.009 539 I CA -0.274 61.038 61.300 0.018 0.000 1.111 539 I CB 1.974 40.025 38.000 0.084 0.000 1.262 539 I HN 0.232 nan 8.210 nan 0.000 0.443 540 E N 7.854 128.053 120.200 -0.001 0.000 2.182 540 E HA 0.583 4.931 4.350 -0.003 0.000 0.258 540 E C -1.440 175.176 176.600 0.026 0.000 0.879 540 E CA -0.520 55.881 56.400 0.002 0.000 0.754 540 E CB 1.470 31.159 29.700 -0.018 0.000 1.162 540 E HN 0.513 nan 8.360 nan 0.000 0.419 541 I N 4.308 124.925 120.570 0.078 0.000 2.466 541 I HA 0.435 4.602 4.170 -0.003 0.000 0.289 541 I C -0.691 175.541 176.117 0.191 0.000 1.026 541 I CA -0.673 60.713 61.300 0.144 0.000 1.078 541 I CB 1.727 39.854 38.000 0.213 0.000 1.249 541 I HN 0.314 nan 8.210 nan 0.000 0.429 542 K N 3.588 124.139 120.400 0.252 0.000 2.542 542 K HA 0.748 5.066 4.320 -0.003 0.000 0.259 542 K C -0.278 176.498 176.600 0.294 0.000 0.932 542 K CA -0.700 55.713 56.287 0.210 0.000 0.820 542 K CB 2.793 35.362 32.500 0.115 0.000 1.345 542 K HN 0.701 nan 8.250 nan 0.000 0.432 543 G N 0.193 109.040 108.800 0.078 0.000 3.340 543 G HA2 0.376 4.334 3.960 -0.003 0.000 0.176 543 G HA3 0.376 4.334 3.960 -0.003 0.000 0.176 543 G C -1.322 173.565 174.900 -0.023 0.000 1.103 543 G CA 0.026 45.070 45.100 -0.094 0.000 0.779 543 G HN 0.521 nan 8.290 nan 0.000 0.673 544 D N -1.160 119.225 120.400 -0.026 0.000 2.634 544 D HA 0.251 4.889 4.640 -0.003 0.000 0.236 544 D C 1.001 177.351 176.300 0.083 0.000 1.323 544 D CA -0.266 53.756 54.000 0.037 0.000 0.884 544 D CB 0.517 41.340 40.800 0.039 0.000 1.496 544 D HN 0.118 nan 8.370 nan 0.000 0.525 545 T N 0.435 115.075 114.554 0.142 0.000 2.803 545 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 545 T C 1.923 176.736 174.700 0.189 0.000 1.052 545 T CA 1.564 63.817 62.100 0.255 0.000 1.136 545 T CB 0.059 69.025 68.868 0.164 0.000 0.864 545 T HN 0.488 nan 8.240 nan 0.000 0.467 546 A N 1.529 124.418 122.820 0.115 0.000 2.076 546 A HA -0.081 4.236 4.320 -0.003 0.000 0.220 546 A C 1.960 179.592 177.584 0.080 0.000 1.160 546 A CA 1.453 53.543 52.037 0.089 0.000 0.653 546 A CB -0.422 18.620 19.000 0.071 0.000 0.801 546 A HN 0.436 nan 8.150 nan 0.000 0.455 547 N N -0.949 117.796 118.700 0.075 0.000 2.273 547 N HA 0.135 4.873 4.740 -0.003 0.000 0.231 547 N C -0.363 175.153 175.510 0.009 0.000 1.134 547 N CA -0.023 53.052 53.050 0.041 0.000 0.856 547 N CB -0.388 38.120 38.487 0.035 0.000 1.068 547 N HN 0.307 nan 8.380 nan 0.000 0.510 548 K N -1.213 119.225 120.400 0.064 0.000 3.069 548 K HA -0.205 4.113 4.320 -0.003 0.000 0.267 548 K C -0.844 175.559 176.600 -0.328 0.000 1.082 548 K CA 0.853 57.132 56.287 -0.013 0.000 0.782 548 K CB -1.804 30.658 32.500 -0.064 0.000 1.230 548 K HN 0.287 nan 8.250 nan 0.000 0.488 549 A N 0.820 123.547 122.820 -0.154 0.000 2.328 549 A HA 0.593 4.911 4.320 -0.003 0.000 0.318 549 A C -0.596 176.876 177.584 -0.186 0.000 1.347 549 A CA -0.684 51.181 52.037 -0.286 0.000 0.842 549 A CB -0.064 18.826 19.000 -0.183 0.000 1.148 549 A HN 0.408 nan 8.150 nan 0.000 0.499 550 W N 1.358 122.532 121.300 -0.211 0.000 2.902 550 W HA 0.792 5.450 4.660 -0.004 0.000 0.346 550 W C -0.635 175.717 176.519 -0.278 0.000 1.139 550 W CA -0.834 56.326 57.345 -0.308 0.000 1.139 550 W CB 0.600 29.980 29.460 -0.134 0.000 1.439 550 W HN 0.510 nan 8.180 nan 0.000 0.558 551 H N 1.222 120.484 119.070 0.320 0.000 2.508 551 H HA 0.694 5.248 4.556 -0.004 0.000 0.344 551 H C 0.036 175.559 175.328 0.326 0.000 1.192 551 H CA -0.722 55.482 56.048 0.260 0.000 1.290 551 H CB 1.468 31.359 29.762 0.215 0.000 1.571 551 H HN 0.617 nan 8.280 nan 0.000 0.555 552 R N -0.383 120.362 120.500 0.409 0.000 2.733 552 R HA 0.371 4.709 4.340 -0.003 0.000 0.272 552 R C -1.114 175.318 176.300 0.219 0.000 1.029 552 R CA -0.987 55.281 56.100 0.279 0.000 0.888 552 R CB 1.008 31.456 30.300 0.245 0.000 1.251 552 R HN 0.562 nan 8.270 nan 0.000 0.464 553 L N 0.095 121.365 121.223 0.078 0.000 3.632 553 L HA -0.146 4.192 4.340 -0.003 0.000 0.510 553 L C -0.960 175.698 176.870 -0.353 0.000 1.299 553 L CA -0.062 54.723 54.840 -0.090 0.000 0.829 553 L CB -1.309 40.848 42.059 0.163 0.000 1.559 553 L HN 0.404 nan 8.230 nan 0.000 0.857 554 V N 0.724 120.424 119.914 -0.356 0.000 2.394 554 V HA 0.423 4.541 4.120 -0.003 0.000 0.282 554 V C 0.427 176.159 176.094 -0.604 0.000 1.031 554 V CA -0.385 61.705 62.300 -0.351 0.000 0.881 554 V CB 1.505 33.259 31.823 -0.115 0.000 0.982 554 V HN 0.227 nan 8.190 nan 0.000 0.451 555 H N 3.966 122.985 119.070 -0.084 0.000 2.646 555 H HA 0.558 5.112 4.556 -0.003 0.000 0.328 555 H C -0.979 174.288 175.328 -0.101 0.000 0.998 555 H CA -0.543 55.429 56.048 -0.126 0.000 1.225 555 H CB 1.899 31.638 29.762 -0.038 0.000 1.457 555 H HN 0.373 nan 8.280 nan 0.000 0.505 556 V N 4.221 124.087 119.914 -0.079 0.000 2.448 556 V HA 0.288 4.406 4.120 -0.003 0.000 0.295 556 V C 0.038 176.194 176.094 0.102 0.000 1.025 556 V CA -0.761 61.568 62.300 0.049 0.000 0.859 556 V CB 1.697 33.600 31.823 0.133 0.000 0.988 556 V HN 0.754 nan 8.190 nan 0.000 0.431 557 N N 3.783 122.552 118.700 0.115 0.000 2.371 557 N HA 0.307 5.045 4.740 -0.003 0.000 0.291 557 N C -0.630 174.940 175.510 0.100 0.000 1.053 557 N CA -0.528 52.584 53.050 0.105 0.000 0.870 557 N CB 1.824 40.355 38.487 0.073 0.000 1.503 557 N HN 0.778 nan 8.380 nan 0.000 0.485 558 N N 1.070 119.832 118.700 0.103 0.000 2.688 558 N HA -0.168 4.570 4.740 -0.003 0.000 0.261 558 N C -2.040 173.508 175.510 0.063 0.000 1.116 558 N CA 0.410 53.508 53.050 0.080 0.000 0.689 558 N CB -0.962 37.567 38.487 0.069 0.000 0.882 558 N HN 0.240 nan 8.380 nan 0.000 0.554 559 V N 1.611 121.561 119.914 0.059 0.000 2.588 559 V HA 0.516 4.633 4.120 -0.003 0.000 0.304 559 V C -0.113 175.959 176.094 -0.037 0.000 1.042 559 V CA -0.651 61.662 62.300 0.022 0.000 0.877 559 V CB 2.011 33.864 31.823 0.049 0.000 0.996 559 V HN 0.313 nan 8.190 nan 0.000 0.425 560 Q N 4.325 124.087 119.800 -0.062 0.000 2.333 560 Q HA 0.702 5.040 4.340 -0.003 0.000 0.268 560 Q C -1.184 174.854 176.000 0.063 0.000 1.007 560 Q CA -0.134 55.644 55.803 -0.041 0.000 0.810 560 Q CB 2.209 30.893 28.738 -0.090 0.000 1.264 560 Q HN 0.660 nan 8.270 nan 0.000 0.452 561 L N 2.407 123.611 121.223 -0.032 0.000 2.316 561 L HA 0.533 4.871 4.340 -0.003 0.000 0.280 561 L C -0.551 176.373 176.870 0.091 0.000 1.006 561 L CA -0.822 54.019 54.840 0.002 0.000 0.836 561 L CB 1.335 43.237 42.059 -0.261 0.000 1.221 561 L HN 0.531 nan 8.230 nan 0.000 0.418 562 N N 3.518 122.296 118.700 0.131 0.000 2.408 562 N HA 0.221 4.959 4.740 -0.003 0.000 0.280 562 N C 0.035 175.530 175.510 -0.025 0.000 1.002 562 N CA -0.214 52.824 53.050 -0.020 0.000 0.907 562 N CB 0.837 39.127 38.487 -0.329 0.000 1.161 562 N HN 0.634 nan 8.380 nan 0.000 0.488 563 N N 2.199 120.897 118.700 -0.004 0.000 2.699 563 N HA -0.187 4.551 4.740 -0.003 0.000 0.257 563 N C -1.310 174.208 175.510 0.014 0.000 1.077 563 N CA 0.518 53.565 53.050 -0.006 0.000 0.702 563 N CB -0.748 37.716 38.487 -0.038 0.000 0.886 563 N HN 0.302 nan 8.380 nan 0.000 0.549 564 V N -1.459 118.481 119.914 0.045 0.000 3.160 564 V HA 0.797 4.915 4.120 -0.003 0.000 0.310 564 V C 0.767 176.885 176.094 0.039 0.000 1.181 564 V CA -0.060 62.270 62.300 0.049 0.000 1.047 564 V CB 1.483 33.353 31.823 0.079 0.000 1.068 564 V HN 0.325 nan 8.190 nan 0.000 0.441 565 T N -0.341 114.220 114.554 0.011 0.000 2.849 565 T HA 0.633 4.981 4.350 -0.003 0.000 0.284 565 T C -2.531 172.137 174.700 -0.052 0.000 1.004 565 T CA -1.591 60.493 62.100 -0.027 0.000 1.021 565 T CB 0.874 69.716 68.868 -0.043 0.000 1.013 565 T HN 0.738 nan 8.240 nan 0.000 0.527 566 P HA 0.148 nan 4.420 nan 0.000 0.269 566 P C 0.421 177.641 177.300 -0.135 0.000 1.217 566 P CA -0.241 62.753 63.100 -0.177 0.000 0.783 566 P CB 0.150 31.822 31.700 -0.047 0.000 0.898 567 T N -1.542 112.889 114.554 -0.205 0.000 2.788 567 T HA 0.622 4.970 4.350 -0.003 0.000 0.287 567 T C -0.310 174.330 174.700 -0.100 0.000 1.007 567 T CA -0.653 61.351 62.100 -0.160 0.000 1.005 567 T CB 0.540 69.244 68.868 -0.274 0.000 1.012 567 T HN 0.431 nan 8.240 nan 0.000 0.530 568 A N 1.524 124.287 122.820 -0.095 0.000 2.476 568 A HA 0.664 4.982 4.320 -0.003 0.000 0.280 568 A C -0.787 176.771 177.584 -0.043 0.000 1.081 568 A CA -0.842 51.154 52.037 -0.069 0.000 0.753 568 A CB 0.586 19.550 19.000 -0.060 0.000 1.248 568 A HN 0.837 nan 8.150 nan 0.000 0.424 569 I N 2.161 122.698 120.570 -0.056 0.000 2.468 569 I HA 0.429 4.597 4.170 -0.003 0.000 0.284 569 I C -0.252 175.954 176.117 0.148 0.000 1.038 569 I CA -0.034 61.290 61.300 0.039 0.000 1.083 569 I CB 2.190 40.154 38.000 -0.060 0.000 1.223 569 I HN 0.519 nan 8.210 nan 0.000 0.443 570 S N 3.626 119.423 115.700 0.161 0.000 2.599 570 S HA 0.404 4.872 4.470 -0.003 0.000 0.287 570 S C -0.811 173.884 174.600 0.158 0.000 1.105 570 S CA -0.733 57.558 58.200 0.152 0.000 0.899 570 S CB 1.865 65.127 63.200 0.104 0.000 1.100 570 S HN 0.761 nan 8.310 nan 0.000 0.482 571 D N 0.628 121.100 120.400 0.120 0.000 2.737 571 D HA -0.174 4.464 4.640 -0.003 0.000 0.238 571 D C -0.940 175.449 176.300 0.149 0.000 1.157 571 D CA 0.500 54.562 54.000 0.104 0.000 0.694 571 D CB -0.972 39.868 40.800 0.067 0.000 1.021 571 D HN 0.234 nan 8.370 nan 0.000 0.420 572 L N 0.215 121.536 121.223 0.163 0.000 2.431 572 L HA 0.525 4.863 4.340 -0.003 0.000 0.266 572 L C -0.679 176.254 176.870 0.106 0.000 0.978 572 L CA -0.474 54.496 54.840 0.216 0.000 0.822 572 L CB 1.878 44.119 42.059 0.303 0.000 1.310 572 L HN 0.068 nan 8.230 nan 0.000 0.409 573 R N 3.056 123.621 120.500 0.109 0.000 2.837 573 R HA 0.550 4.888 4.340 -0.003 0.000 0.271 573 R C -1.203 175.128 176.300 0.050 0.000 0.993 573 R CA -0.899 55.208 56.100 0.011 0.000 0.931 573 R CB 1.503 31.746 30.300 -0.095 0.000 1.206 573 R HN 0.696 nan 8.270 nan 0.000 0.474 574 D N 0.585 120.991 120.400 0.009 0.000 2.705 574 D HA -0.130 4.508 4.640 -0.003 0.000 0.240 574 D C -1.074 175.231 176.300 0.009 0.000 1.137 574 D CA 1.116 55.128 54.000 0.019 0.000 0.677 574 D CB -0.879 39.948 40.800 0.045 0.000 1.049 574 D HN 0.445 nan 8.370 nan 0.000 0.427 575 S N 0.038 115.731 115.700 -0.012 0.000 2.588 575 S HA 0.677 5.145 4.470 -0.003 0.000 0.275 575 S C -0.665 173.878 174.600 -0.095 0.000 1.130 575 S CA -1.052 57.095 58.200 -0.090 0.000 0.855 575 S CB 3.239 66.411 63.200 -0.047 0.000 1.116 575 S HN 0.321 nan 8.310 nan 0.000 0.472 576 E N 0.610 120.657 120.200 -0.255 0.000 2.390 576 E HA 0.513 4.861 4.350 -0.003 0.000 0.277 576 E C -1.975 174.340 176.600 -0.474 0.000 0.939 576 E CA -0.757 55.528 56.400 -0.192 0.000 0.769 576 E CB 0.878 30.562 29.700 -0.026 0.000 1.251 576 E HN 0.422 nan 8.360 nan 0.000 0.450 577 F N 1.526 121.486 119.950 0.017 0.000 2.610 577 F HA 0.414 4.939 4.527 -0.004 0.000 0.355 577 F C -0.250 175.596 175.800 0.078 0.000 1.140 577 F CA -0.745 57.302 58.000 0.079 0.000 1.037 577 F CB 1.427 40.432 39.000 0.008 0.000 1.287 577 F HN 0.153 nan 8.300 nan 0.000 0.457 578 N N 2.907 121.741 118.700 0.223 0.000 2.321 578 N HA 0.333 5.071 4.740 -0.003 0.000 0.299 578 N C -0.261 175.367 175.510 0.195 0.000 1.048 578 N CA -0.800 52.355 53.050 0.174 0.000 0.836 578 N CB 1.960 40.510 38.487 0.105 0.000 1.269 578 N HN 0.459 nan 8.380 nan 0.000 0.486 579 K N -0.482 120.031 120.400 0.188 0.000 3.148 579 K HA -0.133 4.185 4.320 -0.003 0.000 0.267 579 K C -0.966 175.743 176.600 0.182 0.000 0.996 579 K CA 0.299 56.685 56.287 0.164 0.000 0.737 579 K CB -1.300 31.269 32.500 0.114 0.000 1.308 579 K HN 0.255 nan 8.250 nan 0.000 0.470 580 V N 1.605 121.684 119.914 0.274 0.000 2.318 580 V HA 0.146 4.264 4.120 -0.003 0.000 0.271 580 V C 0.477 176.671 176.094 0.168 0.000 1.030 580 V CA -0.394 62.045 62.300 0.232 0.000 0.844 580 V CB 1.564 33.682 31.823 0.493 0.000 1.015 580 V HN 0.190 nan 8.190 nan 0.000 0.460 581 T N 5.897 120.454 114.554 0.005 0.000 2.767 581 T HA 0.629 4.976 4.350 -0.003 0.000 0.284 581 T C -0.528 174.100 174.700 -0.121 0.000 0.973 581 T CA -0.074 62.059 62.100 0.055 0.000 0.996 581 T CB 0.533 69.458 68.868 0.095 0.000 0.927 581 T HN 0.273 nan 8.240 nan 0.000 0.456 582 F N 2.568 122.544 119.950 0.044 0.000 2.420 582 F HA 0.558 5.083 4.527 -0.004 0.000 0.342 582 F C 1.104 176.920 175.800 0.026 0.000 1.113 582 F CA -0.751 57.249 58.000 0.001 0.000 1.059 582 F CB 1.629 40.570 39.000 -0.098 0.000 1.128 582 F HN 0.515 nan 8.300 nan 0.000 0.475 583 T N -1.348 113.316 114.554 0.183 0.000 2.906 583 T HA 0.422 4.770 4.350 -0.003 0.000 0.295 583 T C -0.403 174.340 174.700 0.072 0.000 1.061 583 T CA -1.022 61.145 62.100 0.112 0.000 1.000 583 T CB 1.809 70.728 68.868 0.084 0.000 1.103 583 T HN 0.712 nan 8.240 nan 0.000 0.486 584 E N -0.295 119.930 120.200 0.041 0.000 2.440 584 E HA -0.190 4.158 4.350 -0.003 0.000 0.246 584 E C -0.265 176.349 176.600 0.023 0.000 1.165 584 E CA -0.064 56.345 56.400 0.015 0.000 0.726 584 E CB -1.304 28.388 29.700 -0.015 0.000 1.271 584 E HN 0.583 nan 8.360 nan 0.000 0.397 585 L N 1.134 122.379 121.223 0.036 0.000 2.540 585 L HA -0.059 4.279 4.340 -0.003 0.000 0.276 585 L C 0.815 177.680 176.870 -0.009 0.000 1.212 585 L CA 0.996 55.848 54.840 0.019 0.000 0.893 585 L CB 0.381 42.424 42.059 -0.026 0.000 1.138 585 L HN 0.039 nan 8.230 nan 0.000 0.491 586 R N 5.003 125.494 120.500 -0.014 0.000 3.657 586 R HA 0.534 4.872 4.340 -0.003 0.000 0.220 586 R C 0.025 176.301 176.300 -0.039 0.000 1.548 586 R CA 0.191 56.277 56.100 -0.024 0.000 1.465 586 R CB -0.111 30.176 30.300 -0.021 0.000 1.330 586 R HN 0.902 nan 8.270 nan 0.000 0.707 587 G N 0.175 108.950 108.800 -0.041 0.000 2.320 587 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.297 587 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.297 587 G C -0.640 174.237 174.900 -0.038 0.000 1.344 587 G CA -0.678 44.395 45.100 -0.044 0.000 0.851 587 G HN 0.125 nan 8.290 nan 0.000 0.567 588 D N -0.294 120.095 120.400 -0.019 0.000 2.110 588 D HA 0.146 4.783 4.640 -0.003 0.000 0.202 588 D C 1.562 177.838 176.300 -0.039 0.000 0.975 588 D CA 2.228 56.220 54.000 -0.013 0.000 0.839 588 D CB 0.121 40.927 40.800 0.009 0.000 0.996 588 D HN 0.767 nan 8.370 nan 0.000 0.464 589 T N -2.404 112.122 114.554 -0.047 0.000 2.912 589 T HA 0.365 4.713 4.350 -0.003 0.000 0.299 589 T C -2.386 172.113 174.700 -0.335 0.000 1.052 589 T CA -1.545 60.454 62.100 -0.168 0.000 0.996 589 T CB 3.107 71.874 68.868 -0.168 0.000 1.070 589 T HN -0.263 nan 8.240 nan 0.000 0.465 590 P HA 0.054 nan 4.420 nan 0.000 0.219 590 P C -0.342 176.289 177.300 -1.116 0.000 1.150 590 P CA 0.645 63.027 63.100 -1.197 0.000 0.814 590 P CB 0.105 30.505 31.700 -2.167 0.000 0.787 591 W N 0.724 121.642 121.300 -0.637 0.000 2.376 591 W HA 0.338 4.996 4.660 -0.004 0.000 0.312 591 W C 0.437 176.460 176.519 -0.828 0.000 1.060 591 W CA -0.471 56.496 57.345 -0.631 0.000 1.221 591 W CB 0.778 30.069 29.460 -0.283 0.000 1.281 591 W HN -0.036 nan 8.180 nan 0.000 0.456 592 H N 4.202 123.080 119.070 -0.321 0.000 3.013 592 H HA 0.325 4.879 4.556 -0.003 0.000 0.326 592 H C -1.274 173.852 175.328 -0.336 0.000 0.973 592 H CA -0.921 55.001 56.048 -0.211 0.000 1.369 592 H CB 1.079 30.746 29.762 -0.159 0.000 1.598 592 H HN 0.274 nan 8.280 nan 0.000 0.518 593 F N 1.499 121.512 119.950 0.105 0.000 2.546 593 F HA 0.466 4.991 4.527 -0.004 0.000 0.320 593 F C 0.382 176.213 175.800 0.052 0.000 1.076 593 F CA -0.658 57.379 58.000 0.061 0.000 0.928 593 F CB 2.318 41.322 39.000 0.007 0.000 1.189 593 F HN 0.427 nan 8.300 nan 0.000 0.465 594 S N 0.111 115.958 115.700 0.244 0.000 2.547 594 S HA 0.380 4.848 4.470 -0.003 0.000 0.270 594 S C -1.054 173.610 174.600 0.106 0.000 1.150 594 S CA -1.016 57.269 58.200 0.141 0.000 0.850 594 S CB 1.816 65.075 63.200 0.099 0.000 1.118 594 S HN 0.741 nan 8.310 nan 0.000 0.461 595 E N -0.481 119.750 120.200 0.052 0.000 2.269 595 E HA -0.174 4.174 4.350 -0.003 0.000 0.223 595 E C 0.219 176.813 176.600 -0.009 0.000 1.244 595 E CA 1.018 57.423 56.400 0.009 0.000 0.713 595 E CB -2.389 27.323 29.700 0.019 0.000 1.178 595 E HN 1.088 nan 8.360 nan 0.000 0.370 596 V N -2.567 117.342 119.914 -0.010 0.000 2.850 596 V HA 0.753 4.871 4.120 -0.003 0.000 0.315 596 V C 0.080 176.105 176.094 -0.115 0.000 1.064 596 V CA -0.812 61.467 62.300 -0.034 0.000 0.979 596 V CB 2.518 34.344 31.823 0.005 0.000 1.039 596 V HN 0.255 nan 8.190 nan 0.000 0.452 597 K N 2.580 122.898 120.400 -0.138 0.000 2.535 597 K HA 0.427 4.745 4.320 -0.003 0.000 0.250 597 K C -0.134 176.394 176.600 -0.119 0.000 0.948 597 K CA -0.507 55.686 56.287 -0.156 0.000 0.796 597 K CB 0.993 33.356 32.500 -0.229 0.000 1.216 597 K HN 1.041 nan 8.250 nan 0.000 0.432 598 N N 1.900 120.535 118.700 -0.110 0.000 2.727 598 N HA -0.177 4.561 4.740 -0.003 0.000 0.251 598 N C -1.517 173.945 175.510 -0.079 0.000 1.040 598 N CA 1.095 54.094 53.050 -0.085 0.000 0.712 598 N CB -0.891 37.559 38.487 -0.061 0.000 0.912 598 N HN 0.324 nan 8.380 nan 0.000 0.545 599 V N -0.658 119.181 119.914 -0.124 0.000 2.555 599 V HA 0.697 4.815 4.120 -0.003 0.000 0.302 599 V C -0.165 175.806 176.094 -0.206 0.000 1.038 599 V CA -0.708 61.514 62.300 -0.130 0.000 0.887 599 V CB 1.613 33.387 31.823 -0.082 0.000 0.991 599 V HN 0.213 nan 8.190 nan 0.000 0.434 600 K N 4.666 124.992 120.400 -0.123 0.000 2.270 600 K HA 0.581 4.899 4.320 -0.003 0.000 0.255 600 K C -0.765 175.774 176.600 -0.101 0.000 0.936 600 K CA -0.765 55.443 56.287 -0.131 0.000 0.809 600 K CB 2.393 34.852 32.500 -0.069 0.000 1.131 600 K HN 0.773 nan 8.250 nan 0.000 0.427 601 V N 2.501 122.281 119.914 -0.223 0.000 2.370 601 V HA 0.105 4.223 4.120 -0.003 0.000 0.257 601 V C -0.187 175.865 176.094 -0.070 0.000 1.064 601 V CA 0.280 62.475 62.300 -0.174 0.000 0.975 601 V CB -0.451 31.073 31.823 -0.499 0.000 1.067 601 V HN 0.939 nan 8.190 nan 0.000 0.485 602 D N 4.135 124.535 120.400 0.001 0.000 2.718 602 D HA -0.116 4.522 4.640 -0.003 0.000 0.242 602 D C 0.628 176.951 176.300 0.038 0.000 1.123 602 D CA 1.338 55.367 54.000 0.047 0.000 0.690 602 D CB -1.180 39.677 40.800 0.094 0.000 1.059 602 D HN 1.058 nan 8.370 nan 0.000 0.429 603 G N 0.583 109.393 108.800 0.017 0.000 4.379 603 G HA2 0.453 4.411 3.960 -0.003 0.000 0.290 603 G HA3 0.453 4.411 3.960 -0.003 0.000 0.290 603 G C 0.118 175.007 174.900 -0.018 0.000 1.065 603 G CA -0.320 44.783 45.100 0.005 0.000 0.833 603 G HN 0.286 nan 8.290 nan 0.000 0.512 604 K N -0.486 119.892 120.400 -0.036 0.000 2.670 604 K HA 0.430 4.748 4.320 -0.003 0.000 0.289 604 K C -3.151 173.399 176.600 -0.083 0.000 1.045 604 K CA -1.273 54.979 56.287 -0.059 0.000 0.834 604 K CB 1.624 34.099 32.500 -0.042 0.000 1.531 604 K HN -0.036 nan 8.250 nan 0.000 0.376 605 P HA 0.414 nan 4.420 nan 0.000 0.292 605 P C -0.719 176.473 177.300 -0.181 0.000 1.308 605 P CA -0.670 62.347 63.100 -0.139 0.000 0.933 605 P CB 1.412 33.049 31.700 -0.105 0.000 1.217 606 V N 0.000 119.751 119.914 -0.271 0.000 2.409 606 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 606 V CA 0.000 62.097 62.300 -0.338 0.000 1.235 606 V CB 0.000 31.387 31.823 -0.728 0.000 1.184 606 V HN 0.000 nan 8.190 nan 0.000 0.556