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 1s9r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVFDSKFKGI HVYSEIGELE SVLVHEPGRE IDYITPARLD ELLFSAILES DATA SEQUENCE HDARKEHKQF VAELKANDIN VVELIDLVAE TYDLASQEAK DKLIEEFLED DATA SEQUENCE SEPVLSEEHK VVVRNFLKAK KTSRELVEIM MAGITKYDLG IEADHELIVD DATA SEQUENCE PMPNLYFTRD PFASVGNGVT IHYMRYKVRQ RETLFSRFVF SNHPKLINTP DATA SEQUENCE WYYDPSLKLS IEGGDVFIYN NDTLVVGVSE RTDLQTVTLL AKNIVANKEC DATA SEQUENCE EFKRIVAINV PKWTNLMHLD TWLTMLDKDK FLYSPIANDV FKFWDYDLVN DATA SEQUENCE GGAEPQPVEN GLPLEGLLQS IINKKPVLIP IAGEGASQME IERETHFDGT DATA SEQUENCE NYLAIRPGVV IGYSRNEKTN AALEAAGIKV LPFHGNQLSL GMGNARCMSM DATA SEQUENCE PLSRKDVKW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.309 63.200 0.182 0.000 0.593 3 V N 0.758 120.584 119.914 -0.146 0.000 2.759 3 V HA 0.349 4.469 4.120 -0.001 0.000 0.256 3 V C 0.646 176.522 176.094 -0.362 0.000 1.080 3 V CA 0.950 63.068 62.300 -0.303 0.000 1.101 3 V CB -1.186 30.342 31.823 -0.493 0.000 0.698 3 V HN 0.539 nan 8.190 nan 0.000 0.477 4 F N 2.769 122.659 119.950 -0.099 0.000 2.396 4 F HA 0.473 5.000 4.527 -0.001 0.000 0.343 4 F C 0.820 176.619 175.800 -0.002 0.000 1.104 4 F CA -1.081 56.844 58.000 -0.124 0.000 1.161 4 F CB 0.637 39.562 39.000 -0.126 0.000 1.146 4 F HN 0.206 nan 8.300 nan 0.000 0.522 5 D N 0.605 121.130 120.400 0.208 0.000 2.384 5 D HA -0.010 4.630 4.640 -0.001 0.000 0.244 5 D C 1.340 177.752 176.300 0.187 0.000 1.251 5 D CA -0.254 53.837 54.000 0.152 0.000 0.961 5 D CB 0.551 41.414 40.800 0.105 0.000 1.116 5 D HN 0.440 nan 8.370 nan 0.000 0.484 6 S N -0.094 115.680 115.700 0.124 0.000 2.374 6 S HA -0.290 4.180 4.470 -0.001 0.000 0.227 6 S C 1.602 176.262 174.600 0.101 0.000 1.037 6 S CA 2.082 60.344 58.200 0.104 0.000 1.024 6 S CB -0.525 62.714 63.200 0.065 0.000 0.861 6 S HN 0.666 nan 8.310 nan 0.000 0.456 7 K N -0.564 119.896 120.400 0.101 0.000 2.366 7 K HA 0.024 4.343 4.320 -0.001 0.000 0.198 7 K C 0.589 177.233 176.600 0.073 0.000 1.044 7 K CA 0.046 56.374 56.287 0.068 0.000 0.973 7 K CB -0.496 32.034 32.500 0.051 0.000 0.767 7 K HN 0.365 nan 8.250 nan 0.000 0.475 8 F N 4.223 124.180 119.950 0.011 0.000 2.590 8 F HA -0.057 4.470 4.527 -0.001 0.000 0.389 8 F C 0.331 176.080 175.800 -0.085 0.000 1.049 8 F CA 0.134 58.114 58.000 -0.033 0.000 1.199 8 F CB 0.571 39.548 39.000 -0.040 0.000 1.058 8 F HN 0.118 nan 8.300 nan 0.000 0.556 9 K N 4.722 124.642 120.400 -0.800 0.000 2.972 9 K HA 0.622 4.941 4.320 -0.001 0.000 0.209 9 K C 0.014 176.187 176.600 -0.712 0.000 1.128 9 K CA -0.169 55.765 56.287 -0.589 0.000 1.024 9 K CB 0.268 32.600 32.500 -0.279 0.000 0.754 9 K HN 0.907 nan 8.250 nan 0.000 0.454 10 G N 1.072 109.015 108.800 -1.427 0.000 2.440 10 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.684 10 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.684 10 G C -0.993 173.673 174.900 -0.390 0.000 1.309 10 G CA -1.148 43.521 45.100 -0.718 0.000 0.931 10 G HN 0.085 nan 8.290 nan 0.000 0.612 11 I N 1.809 122.420 120.570 0.069 0.000 2.683 11 I HA 0.209 4.378 4.170 -0.001 0.000 0.286 11 I C 0.705 176.957 176.117 0.226 0.000 1.175 11 I CA 0.690 62.136 61.300 0.243 0.000 1.429 11 I CB 0.573 38.729 38.000 0.261 0.000 1.371 11 I HN 0.678 nan 8.210 nan 0.000 0.569 12 H N 6.267 125.431 119.070 0.157 0.000 2.661 12 H HA 0.368 4.924 4.556 -0.000 0.000 0.243 12 H C -1.852 173.600 175.328 0.207 0.000 1.410 12 H CA -0.102 56.074 56.048 0.213 0.000 1.509 12 H CB 0.933 30.819 29.762 0.207 0.000 1.761 12 H HN 0.278 nan 8.280 nan 0.000 0.576 13 V N 5.424 125.277 119.914 -0.101 0.000 2.340 13 V HA 0.156 4.275 4.120 -0.001 0.000 0.277 13 V C -0.526 175.485 176.094 -0.138 0.000 1.017 13 V CA -0.324 61.976 62.300 0.000 0.000 0.820 13 V CB 0.808 32.670 31.823 0.066 0.000 1.028 13 V HN 0.570 nan 8.190 nan 0.000 0.436 14 Y N 2.253 122.625 120.300 0.120 0.000 2.660 14 Y HA 0.426 4.976 4.550 -0.001 0.000 0.254 14 Y C 1.127 177.213 175.900 0.310 0.000 1.176 14 Y CA -0.019 58.214 58.100 0.222 0.000 1.195 14 Y CB 1.080 39.588 38.460 0.080 0.000 1.190 14 Y HN 0.710 nan 8.280 nan 0.000 0.535 15 S N -2.313 113.601 115.700 0.356 0.000 2.661 15 S HA 0.323 4.793 4.470 -0.001 0.000 0.268 15 S C -0.071 174.673 174.600 0.240 0.000 1.162 15 S CA -0.896 57.520 58.200 0.360 0.000 0.817 15 S CB 1.623 65.020 63.200 0.327 0.000 1.141 15 S HN -0.008 nan 8.310 nan 0.000 0.477 16 E N 0.314 120.642 120.200 0.213 0.000 2.481 16 E HA 0.262 4.611 4.350 -0.001 0.000 0.198 16 E C 1.148 177.795 176.600 0.078 0.000 1.027 16 E CA 0.564 57.050 56.400 0.142 0.000 0.900 16 E CB 0.230 30.030 29.700 0.166 0.000 0.993 16 E HN 0.718 nan 8.360 nan 0.000 0.482 17 I N -4.422 116.179 120.570 0.052 0.000 4.557 17 I HA 0.363 4.532 4.170 -0.001 0.000 0.333 17 I C 1.051 177.144 176.117 -0.040 0.000 1.332 17 I CA -0.401 60.890 61.300 -0.015 0.000 1.240 17 I CB 0.427 38.381 38.000 -0.077 0.000 1.312 17 I HN -0.231 nan 8.210 nan 0.000 0.457 18 G N 2.096 110.885 108.800 -0.018 0.000 2.559 18 G HA2 0.031 3.991 3.960 -0.001 0.000 0.235 18 G HA3 0.031 3.991 3.960 -0.001 0.000 0.235 18 G C -0.282 174.624 174.900 0.009 0.000 1.266 18 G CA -0.103 44.982 45.100 -0.025 0.000 0.847 18 G HN 0.490 nan 8.290 nan 0.000 0.583 19 E N -0.156 120.043 120.200 -0.002 0.000 2.585 19 E HA -0.016 4.333 4.350 -0.001 0.000 0.252 19 E C 0.097 176.722 176.600 0.041 0.000 0.981 19 E CA -0.518 55.888 56.400 0.010 0.000 0.943 19 E CB 0.285 29.986 29.700 0.001 0.000 0.923 19 E HN 0.284 nan 8.360 nan 0.000 0.486 20 L N 5.352 126.598 121.223 0.038 0.000 2.410 20 L HA 0.044 4.383 4.340 -0.001 0.000 0.273 20 L C 0.457 177.361 176.870 0.057 0.000 1.144 20 L CA 0.896 55.769 54.840 0.056 0.000 0.863 20 L CB 0.818 42.899 42.059 0.037 0.000 1.140 20 L HN 0.700 nan 8.230 nan 0.000 0.463 21 E N 1.371 121.627 120.200 0.094 0.000 2.228 21 E HA 0.202 4.552 4.350 -0.001 0.000 0.197 21 E C -0.200 176.466 176.600 0.110 0.000 0.909 21 E CA 0.136 56.596 56.400 0.101 0.000 0.911 21 E CB 0.454 30.232 29.700 0.131 0.000 0.887 21 E HN 0.616 nan 8.360 nan 0.000 0.481 22 S N 0.348 116.136 115.700 0.146 0.000 2.541 22 S HA 0.554 5.023 4.470 -0.001 0.000 0.280 22 S C -1.433 173.220 174.600 0.088 0.000 1.112 22 S CA -0.636 57.630 58.200 0.109 0.000 0.925 22 S CB 2.679 65.966 63.200 0.146 0.000 1.067 22 S HN 0.037 nan 8.310 nan 0.000 0.479 23 V N 3.457 123.386 119.914 0.024 0.000 2.932 23 V HA 0.662 4.781 4.120 -0.001 0.000 0.307 23 V C -1.791 174.304 176.094 0.001 0.000 1.147 23 V CA -0.801 61.514 62.300 0.026 0.000 0.951 23 V CB 2.024 33.840 31.823 -0.011 0.000 1.031 23 V HN 0.783 nan 8.190 nan 0.000 0.426 24 L N 7.689 128.936 121.223 0.040 0.000 2.289 24 L HA 0.878 5.217 4.340 -0.001 0.000 0.285 24 L C -0.369 176.542 176.870 0.068 0.000 1.049 24 L CA 0.297 55.164 54.840 0.044 0.000 0.804 24 L CB 1.526 43.652 42.059 0.112 0.000 1.195 24 L HN 0.769 nan 8.230 nan 0.000 0.428 25 V N 1.787 121.754 119.914 0.089 0.000 3.158 25 V HA 0.726 4.846 4.120 -0.001 0.000 0.311 25 V C -1.531 174.703 176.094 0.233 0.000 1.181 25 V CA -0.701 61.720 62.300 0.201 0.000 1.054 25 V CB 1.836 33.790 31.823 0.219 0.000 1.085 25 V HN 0.995 nan 8.190 nan 0.000 0.446 26 H N -0.141 119.018 119.070 0.148 0.000 3.096 26 H HA 0.466 5.022 4.556 -0.001 0.000 0.335 26 H C -0.762 174.376 175.328 -0.317 0.000 0.990 26 H CA -0.047 55.984 56.048 -0.028 0.000 1.393 26 H CB 1.583 31.333 29.762 -0.021 0.000 1.742 26 H HN 1.045 nan 8.280 nan 0.000 0.501 27 E N 6.504 126.132 120.200 -0.954 0.000 2.344 27 E HA 0.161 4.511 4.350 -0.001 0.000 0.270 27 E C -2.202 173.702 176.600 -1.159 0.000 1.021 27 E CA -1.987 53.673 56.400 -1.234 0.000 0.887 27 E CB 0.687 30.048 29.700 -0.564 0.000 0.997 27 E HN 0.406 nan 8.360 nan 0.000 0.429 28 P HA 0.022 nan 4.420 nan 0.000 0.267 28 P C -0.222 176.859 177.300 -0.365 0.000 1.209 28 P CA 0.064 62.856 63.100 -0.514 0.000 0.763 28 P CB 1.183 32.554 31.700 -0.550 0.000 0.816 29 G N 3.242 111.932 108.800 -0.183 0.000 2.695 29 G HA2 0.131 4.091 3.960 -0.001 0.000 0.213 29 G HA3 0.131 4.091 3.960 -0.001 0.000 0.213 29 G C 0.992 175.810 174.900 -0.137 0.000 1.406 29 G CA -0.385 44.643 45.100 -0.120 0.000 1.049 29 G HN 0.356 nan 8.290 nan 0.000 0.573 30 R N 0.539 120.959 120.500 -0.133 0.000 2.249 30 R HA -0.091 4.249 4.340 -0.001 0.000 0.230 30 R C 2.432 178.524 176.300 -0.348 0.000 1.121 30 R CA 1.895 57.844 56.100 -0.253 0.000 0.997 30 R CB -0.247 29.939 30.300 -0.189 0.000 0.867 30 R HN 0.652 nan 8.270 nan 0.000 0.465 31 E N 1.027 121.153 120.200 -0.123 0.000 2.160 31 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 31 E C 1.714 178.251 176.600 -0.105 0.000 0.991 31 E CA 1.745 58.130 56.400 -0.026 0.000 0.810 31 E CB -0.630 29.145 29.700 0.125 0.000 0.742 31 E HN 0.747 nan 8.360 nan 0.000 0.466 32 I N -1.173 119.300 120.570 -0.161 0.000 3.291 32 I HA 0.017 4.187 4.170 -0.001 0.000 0.279 32 I C 0.818 176.770 176.117 -0.275 0.000 1.294 32 I CA 0.717 61.883 61.300 -0.222 0.000 1.428 32 I CB -0.076 37.792 38.000 -0.221 0.000 1.070 32 I HN -0.295 nan 8.210 nan 0.000 0.478 33 D N 0.878 121.055 120.400 -0.373 0.000 2.363 33 D HA -0.053 4.587 4.640 -0.001 0.000 0.220 33 D C 1.198 177.345 176.300 -0.255 0.000 0.994 33 D CA 1.156 54.930 54.000 -0.377 0.000 0.890 33 D CB -0.047 40.450 40.800 -0.505 0.000 0.906 33 D HN 0.608 nan 8.370 nan 0.000 0.530 34 Y N -0.082 120.177 120.300 -0.070 0.000 2.555 34 Y HA 0.289 4.839 4.550 -0.001 0.000 0.259 34 Y C 0.821 176.683 175.900 -0.064 0.000 1.179 34 Y CA -0.667 57.408 58.100 -0.043 0.000 1.230 34 Y CB 0.677 39.132 38.460 -0.009 0.000 1.146 34 Y HN -0.246 nan 8.280 nan 0.000 0.526 35 I N 2.319 122.884 120.570 -0.010 0.000 2.436 35 I HA 0.034 4.204 4.170 -0.001 0.000 0.289 35 I C 0.496 176.597 176.117 -0.027 0.000 1.083 35 I CA 0.135 61.387 61.300 -0.080 0.000 1.372 35 I CB 0.570 38.398 38.000 -0.286 0.000 1.408 35 I HN 0.126 nan 8.210 nan 0.000 0.516 36 T N 3.083 117.640 114.554 0.006 0.000 2.952 36 T HA 0.403 4.753 4.350 -0.001 0.000 0.286 36 T C -1.955 172.754 174.700 0.015 0.000 1.024 36 T CA -2.000 60.110 62.100 0.015 0.000 1.029 36 T CB 1.808 70.692 68.868 0.028 0.000 1.094 36 T HN 0.209 nan 8.240 nan 0.000 0.515 37 P HA -0.049 nan 4.420 nan 0.000 0.216 37 P C 1.590 178.903 177.300 0.023 0.000 1.153 37 P CA 1.457 64.570 63.100 0.021 0.000 0.858 37 P CB -0.270 31.441 31.700 0.018 0.000 0.789 38 A N -0.535 122.296 122.820 0.018 0.000 2.121 38 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 38 A C 1.860 179.453 177.584 0.014 0.000 1.154 38 A CA 1.046 53.092 52.037 0.015 0.000 0.679 38 A CB -0.722 18.285 19.000 0.012 0.000 0.795 38 A HN 0.143 nan 8.150 nan 0.000 0.458 39 R N -0.612 119.900 120.500 0.020 0.000 2.507 39 R HA 0.371 4.710 4.340 -0.001 0.000 0.298 39 R C 0.933 177.260 176.300 0.045 0.000 0.999 39 R CA -0.252 55.862 56.100 0.023 0.000 1.082 39 R CB -0.064 30.249 30.300 0.022 0.000 1.246 39 R HN 0.417 nan 8.270 nan 0.000 0.553 40 L N 0.631 121.887 121.223 0.055 0.000 2.017 40 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 40 L C 1.426 178.347 176.870 0.086 0.000 1.073 40 L CA 1.438 56.338 54.840 0.101 0.000 0.745 40 L CB -0.239 41.876 42.059 0.094 0.000 0.894 40 L HN 0.175 nan 8.230 nan 0.000 0.432 41 D N -0.460 119.957 120.400 0.027 0.000 2.117 41 D HA -0.218 4.422 4.640 -0.001 0.000 0.198 41 D C 2.006 178.266 176.300 -0.066 0.000 0.982 41 D CA 1.130 55.117 54.000 -0.022 0.000 0.828 41 D CB -0.070 40.706 40.800 -0.039 0.000 0.967 41 D HN 0.392 nan 8.370 nan 0.000 0.464 42 E N 0.459 120.634 120.200 -0.042 0.000 2.077 42 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 42 E C 1.871 178.452 176.600 -0.031 0.000 0.989 42 E CA 0.591 56.953 56.400 -0.064 0.000 0.800 42 E CB -0.024 29.661 29.700 -0.025 0.000 0.746 42 E HN 0.241 nan 8.360 nan 0.000 0.452 43 L N 0.495 121.759 121.223 0.067 0.000 2.599 43 L HA 0.104 4.443 4.340 -0.001 0.000 0.230 43 L C 0.573 177.609 176.870 0.276 0.000 1.141 43 L CA 0.055 55.005 54.840 0.184 0.000 0.877 43 L CB -0.025 42.172 42.059 0.229 0.000 1.009 43 L HN 0.234 nan 8.230 nan 0.000 0.447 44 L N -1.483 119.804 121.223 0.107 0.000 3.754 44 L HA -0.224 4.115 4.340 -0.001 0.000 0.410 44 L C -0.810 175.949 176.870 -0.185 0.000 1.230 44 L CA 0.157 54.962 54.840 -0.058 0.000 0.901 44 L CB -2.494 39.489 42.059 -0.126 0.000 1.982 44 L HN 0.032 nan 8.230 nan 0.000 0.822 45 F N -0.563 119.403 119.950 0.027 0.000 2.546 45 F HA 0.403 4.930 4.527 -0.001 0.000 0.320 45 F C 1.390 177.216 175.800 0.044 0.000 1.076 45 F CA 0.107 58.148 58.000 0.068 0.000 0.928 45 F CB 1.792 40.856 39.000 0.107 0.000 1.189 45 F HN 0.008 nan 8.300 nan 0.000 0.465 46 S N 1.154 116.953 115.700 0.165 0.000 2.446 46 S HA 0.566 5.036 4.470 -0.001 0.000 0.225 46 S C 0.450 175.145 174.600 0.160 0.000 1.016 46 S CA 0.557 58.832 58.200 0.125 0.000 0.943 46 S CB 0.014 63.272 63.200 0.097 0.000 0.786 46 S HN 0.845 nan 8.310 nan 0.000 0.508 47 A N -0.023 122.930 122.820 0.223 0.000 2.566 47 A HA 0.647 4.966 4.320 -0.001 0.000 0.290 47 A C -1.160 176.535 177.584 0.185 0.000 1.071 47 A CA -0.978 51.161 52.037 0.171 0.000 0.658 47 A CB 0.300 19.389 19.000 0.147 0.000 1.285 47 A HN 0.305 nan 8.150 nan 0.000 0.427 48 I N 0.892 121.519 120.570 0.094 0.000 2.529 48 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 48 I C -0.510 175.626 176.117 0.032 0.000 1.082 48 I CA -0.259 61.056 61.300 0.025 0.000 1.406 48 I CB 0.718 38.714 38.000 -0.008 0.000 1.405 48 I HN 0.466 nan 8.210 nan 0.000 0.548 49 L N 5.936 127.154 121.223 -0.009 0.000 2.375 49 L HA 0.237 4.577 4.340 -0.001 0.000 0.271 49 L C 0.571 177.408 176.870 -0.055 0.000 1.107 49 L CA 0.016 54.854 54.840 -0.004 0.000 0.806 49 L CB 0.386 42.434 42.059 -0.019 0.000 1.146 49 L HN 0.472 nan 8.230 nan 0.000 0.447 50 E N 1.014 121.189 120.200 -0.041 0.000 2.129 50 E HA 0.104 4.454 4.350 -0.001 0.000 0.283 50 E C 0.393 176.938 176.600 -0.092 0.000 1.080 50 E CA 0.098 56.465 56.400 -0.054 0.000 0.867 50 E CB 1.033 30.723 29.700 -0.018 0.000 1.056 50 E HN 0.674 nan 8.360 nan 0.000 0.404 51 S N 4.362 119.958 115.700 -0.173 0.000 2.356 51 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 51 S C 1.481 175.970 174.600 -0.185 0.000 1.032 51 S CA 0.817 58.873 58.200 -0.240 0.000 1.005 51 S CB -0.213 62.772 63.200 -0.359 0.000 0.867 51 S HN 0.608 nan 8.310 nan 0.000 0.449 52 H N 1.591 120.611 119.070 -0.083 0.000 2.319 52 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 52 H C 1.786 177.078 175.328 -0.060 0.000 1.092 52 H CA 1.506 57.512 56.048 -0.071 0.000 1.302 52 H CB -0.605 29.123 29.762 -0.057 0.000 1.373 52 H HN 0.357 nan 8.280 nan 0.000 0.497 53 D N 0.469 120.913 120.400 0.074 0.000 2.144 53 D HA -0.043 4.597 4.640 -0.001 0.000 0.200 53 D C 2.264 178.568 176.300 0.006 0.000 0.978 53 D CA 0.997 55.015 54.000 0.031 0.000 0.833 53 D CB -0.272 40.538 40.800 0.017 0.000 0.961 53 D HN 0.312 nan 8.370 nan 0.000 0.470 54 A N 1.162 123.960 122.820 -0.037 0.000 1.933 54 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 54 A C 2.172 179.720 177.584 -0.060 0.000 1.175 54 A CA 1.182 53.175 52.037 -0.075 0.000 0.628 54 A CB -0.389 18.509 19.000 -0.170 0.000 0.814 54 A HN 0.136 nan 8.150 nan 0.000 0.444 55 R N -0.327 120.133 120.500 -0.068 0.000 2.092 55 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 55 R C 2.138 178.455 176.300 0.028 0.000 1.119 55 R CA 1.480 57.549 56.100 -0.051 0.000 0.970 55 R CB -0.247 30.010 30.300 -0.070 0.000 0.864 55 R HN 0.487 nan 8.270 nan 0.000 0.440 56 K N 0.849 121.270 120.400 0.034 0.000 2.097 56 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 56 K C 1.937 178.590 176.600 0.088 0.000 1.049 56 K CA 1.444 57.760 56.287 0.047 0.000 0.933 56 K CB 0.018 32.538 32.500 0.033 0.000 0.717 56 K HN 0.249 nan 8.250 nan 0.000 0.442 57 E N -0.171 120.098 120.200 0.115 0.000 2.077 57 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 57 E C 2.087 178.823 176.600 0.227 0.000 0.989 57 E CA 0.900 57.426 56.400 0.210 0.000 0.800 57 E CB -0.107 29.718 29.700 0.208 0.000 0.746 57 E HN 0.350 nan 8.360 nan 0.000 0.452 58 H N 1.380 120.499 119.070 0.082 0.000 2.387 58 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 58 H C 1.724 177.080 175.328 0.047 0.000 1.090 58 H CA 1.353 57.447 56.048 0.076 0.000 1.332 58 H CB 0.323 30.070 29.762 -0.025 0.000 1.386 58 H HN 0.028 nan 8.280 nan 0.000 0.516 59 K N -0.022 120.439 120.400 0.101 0.000 2.147 59 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 59 K C 2.323 178.899 176.600 -0.041 0.000 1.049 59 K CA 0.966 57.266 56.287 0.022 0.000 0.936 59 K CB 0.185 32.701 32.500 0.026 0.000 0.722 59 K HN 0.291 nan 8.250 nan 0.000 0.446 60 Q N 0.004 119.804 119.800 0.001 0.000 2.119 60 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 60 Q C 1.889 177.803 176.000 -0.142 0.000 0.972 60 Q CA 1.223 57.026 55.803 0.000 0.000 0.847 60 Q CB -0.324 28.498 28.738 0.139 0.000 0.903 60 Q HN 0.386 nan 8.270 nan 0.000 0.433 61 F N 0.804 120.406 119.950 -0.581 0.000 2.069 61 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 61 F C 2.091 177.573 175.800 -0.530 0.000 1.113 61 F CA 1.010 58.430 58.000 -0.967 0.000 1.214 61 F CB 0.050 38.316 39.000 -1.223 0.000 0.978 61 F HN -0.168 nan 8.300 nan 0.000 0.474 62 V N 0.850 120.415 119.914 -0.582 0.000 2.343 62 V HA -0.335 3.784 4.120 -0.001 0.000 0.247 62 V C 2.736 178.634 176.094 -0.327 0.000 1.051 62 V CA 1.760 63.749 62.300 -0.517 0.000 1.036 62 V CB -1.471 30.170 31.823 -0.304 0.000 0.654 62 V HN 0.540 nan 8.190 nan 0.000 0.451 63 A N -0.120 122.572 122.820 -0.215 0.000 1.902 63 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 63 A C 2.196 179.699 177.584 -0.135 0.000 1.181 63 A CA 2.050 54.006 52.037 -0.134 0.000 0.623 63 A CB -0.493 18.463 19.000 -0.074 0.000 0.818 63 A HN 0.550 nan 8.150 nan 0.000 0.443 64 E N 0.207 120.313 120.200 -0.157 0.000 2.077 64 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 64 E C 1.823 178.333 176.600 -0.151 0.000 0.989 64 E CA 1.261 57.595 56.400 -0.109 0.000 0.800 64 E CB -0.419 29.244 29.700 -0.062 0.000 0.746 64 E HN 0.600 nan 8.360 nan 0.000 0.452 65 L N 0.214 121.269 121.223 -0.280 0.000 2.017 65 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 65 L C 2.487 179.258 176.870 -0.165 0.000 1.073 65 L CA 1.593 56.276 54.840 -0.261 0.000 0.745 65 L CB -0.360 41.444 42.059 -0.424 0.000 0.894 65 L HN 0.074 nan 8.230 nan 0.000 0.432 66 K N -0.116 120.186 120.400 -0.163 0.000 2.211 66 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 66 K C 2.051 178.608 176.600 -0.072 0.000 1.050 66 K CA 1.123 57.346 56.287 -0.107 0.000 0.945 66 K CB -0.181 32.257 32.500 -0.103 0.000 0.732 66 K HN 0.284 nan 8.250 nan 0.000 0.451 67 A N 1.357 124.135 122.820 -0.069 0.000 2.168 67 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 67 A C 1.173 178.737 177.584 -0.033 0.000 1.152 67 A CA 0.893 52.905 52.037 -0.042 0.000 0.716 67 A CB -0.091 18.890 19.000 -0.031 0.000 0.794 67 A HN 0.237 nan 8.150 nan 0.000 0.465 68 N N 0.269 118.943 118.700 -0.042 0.000 2.321 68 N HA 0.055 4.795 4.740 -0.001 0.000 0.242 68 N C -0.678 174.817 175.510 -0.025 0.000 1.141 68 N CA 0.338 53.371 53.050 -0.028 0.000 0.864 68 N CB 0.369 38.840 38.487 -0.026 0.000 1.100 68 N HN 0.335 nan 8.380 nan 0.000 0.510 69 D N 0.953 121.336 120.400 -0.028 0.000 2.699 69 D HA -0.173 4.467 4.640 -0.001 0.000 0.239 69 D C -0.777 175.514 176.300 -0.016 0.000 1.136 69 D CA 0.620 54.609 54.000 -0.019 0.000 0.668 69 D CB -1.380 39.415 40.800 -0.009 0.000 1.060 69 D HN 0.391 nan 8.370 nan 0.000 0.429 70 I N 0.838 121.387 120.570 -0.035 0.000 2.377 70 I HA 0.187 4.356 4.170 -0.001 0.000 0.293 70 I C 0.987 177.079 176.117 -0.041 0.000 0.987 70 I CA -0.814 60.467 61.300 -0.033 0.000 1.185 70 I CB 1.593 39.557 38.000 -0.060 0.000 1.341 70 I HN 0.080 nan 8.210 nan 0.000 0.455 71 N N 6.271 124.963 118.700 -0.013 0.000 2.399 71 N HA 0.169 4.909 4.740 -0.001 0.000 0.259 71 N C -1.157 174.315 175.510 -0.063 0.000 1.160 71 N CA -0.315 52.721 53.050 -0.023 0.000 0.946 71 N CB 0.765 39.268 38.487 0.028 0.000 1.156 71 N HN 0.296 nan 8.380 nan 0.000 0.489 72 V N 4.303 124.158 119.914 -0.099 0.000 2.383 72 V HA 0.221 4.340 4.120 -0.001 0.000 0.275 72 V C 0.218 176.230 176.094 -0.138 0.000 1.036 72 V CA -0.679 61.545 62.300 -0.127 0.000 0.889 72 V CB 1.375 33.099 31.823 -0.165 0.000 0.985 72 V HN 0.349 nan 8.190 nan 0.000 0.459 73 V N 4.260 124.084 119.914 -0.150 0.000 2.370 73 V HA 0.367 4.486 4.120 -0.001 0.000 0.283 73 V C 0.059 176.078 176.094 -0.126 0.000 1.023 73 V CA -0.664 61.508 62.300 -0.214 0.000 0.857 73 V CB 1.679 33.298 31.823 -0.341 0.000 0.985 73 V HN 0.976 nan 8.190 nan 0.000 0.443 74 E N 3.815 123.951 120.200 -0.107 0.000 2.259 74 E HA 0.213 4.563 4.350 -0.001 0.000 0.281 74 E C 0.594 177.170 176.600 -0.039 0.000 1.027 74 E CA -0.406 55.976 56.400 -0.030 0.000 0.838 74 E CB 1.403 31.088 29.700 -0.026 0.000 1.066 74 E HN 0.474 nan 8.360 nan 0.000 0.401 75 L N 5.390 126.625 121.223 0.020 0.000 2.013 75 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 75 L C 1.747 178.557 176.870 -0.101 0.000 1.073 75 L CA 1.886 56.703 54.840 -0.038 0.000 0.753 75 L CB -0.437 41.582 42.059 -0.068 0.000 0.890 75 L HN 0.891 nan 8.230 nan 0.000 0.432 76 I N -0.446 120.079 120.570 -0.075 0.000 2.163 76 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 76 I C 2.055 178.119 176.117 -0.087 0.000 1.085 76 I CA 1.667 62.895 61.300 -0.121 0.000 1.347 76 I CB -0.562 37.404 38.000 -0.057 0.000 1.044 76 I HN 0.354 nan 8.210 nan 0.000 0.408 77 D N 0.468 120.825 120.400 -0.070 0.000 2.144 77 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 77 D C 2.053 178.309 176.300 -0.074 0.000 0.978 77 D CA 1.038 54.996 54.000 -0.070 0.000 0.833 77 D CB -0.154 40.596 40.800 -0.084 0.000 0.961 77 D HN 0.210 nan 8.370 nan 0.000 0.470 78 L N 0.895 122.048 121.223 -0.117 0.000 2.046 78 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 78 L C 2.208 179.100 176.870 0.036 0.000 1.077 78 L CA 1.331 56.092 54.840 -0.132 0.000 0.747 78 L CB -0.431 41.500 42.059 -0.213 0.000 0.896 78 L HN -0.167 nan 8.230 nan 0.000 0.432 79 V N 0.028 119.976 119.914 0.056 0.000 2.358 79 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 79 V C 2.797 179.027 176.094 0.227 0.000 1.047 79 V CA 1.503 63.921 62.300 0.198 0.000 1.035 79 V CB -1.319 30.557 31.823 0.089 0.000 0.658 79 V HN 0.592 nan 8.190 nan 0.000 0.452 80 A N -0.259 122.615 122.820 0.090 0.000 1.902 80 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 80 A C 2.283 179.976 177.584 0.181 0.000 1.181 80 A CA 2.000 54.096 52.037 0.100 0.000 0.623 80 A CB -0.513 18.490 19.000 0.004 0.000 0.818 80 A HN 0.635 nan 8.150 nan 0.000 0.443 81 E N -0.703 119.580 120.200 0.139 0.000 2.077 81 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 81 E C 1.919 178.635 176.600 0.193 0.000 0.989 81 E CA 1.695 58.183 56.400 0.146 0.000 0.800 81 E CB -0.174 29.602 29.700 0.128 0.000 0.746 81 E HN 0.540 nan 8.360 nan 0.000 0.452 82 T N -0.111 114.608 114.554 0.275 0.000 2.746 82 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 82 T C 1.439 176.304 174.700 0.276 0.000 1.039 82 T CA 1.386 63.629 62.100 0.237 0.000 1.142 82 T CB -0.514 68.509 68.868 0.258 0.000 0.866 82 T HN 0.352 nan 8.240 nan 0.000 0.444 83 Y N 2.218 122.738 120.300 0.366 0.000 2.181 83 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 83 Y C 2.006 178.013 175.900 0.178 0.000 1.146 83 Y CA 1.463 59.793 58.100 0.382 0.000 1.164 83 Y CB -0.282 38.322 38.460 0.241 0.000 0.982 83 Y HN 0.125 nan 8.280 nan 0.000 0.515 84 D N 0.079 120.644 120.400 0.275 0.000 2.263 84 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 84 D C 1.779 178.091 176.300 0.021 0.000 0.971 84 D CA 1.382 55.462 54.000 0.134 0.000 0.867 84 D CB -0.127 40.751 40.800 0.130 0.000 0.929 84 D HN 0.436 nan 8.370 nan 0.000 0.492 85 L N -0.230 120.993 121.223 0.000 0.000 2.554 85 L HA 0.262 4.602 4.340 -0.001 0.000 0.225 85 L C 1.104 177.922 176.870 -0.087 0.000 1.104 85 L CA -0.273 54.533 54.840 -0.057 0.000 0.866 85 L CB 0.062 42.059 42.059 -0.104 0.000 1.047 85 L HN -0.155 nan 8.230 nan 0.000 0.468 86 A N 0.491 123.254 122.820 -0.096 0.000 2.366 86 A HA 0.395 4.715 4.320 -0.001 0.000 0.249 86 A C 0.722 178.241 177.584 -0.109 0.000 1.084 86 A CA -0.155 51.812 52.037 -0.115 0.000 0.794 86 A CB 0.280 19.230 19.000 -0.084 0.000 1.034 86 A HN 0.298 nan 8.150 nan 0.000 0.491 87 S N 0.325 115.978 115.700 -0.079 0.000 2.579 87 S HA 0.096 4.566 4.470 -0.001 0.000 0.275 87 S C 0.864 175.426 174.600 -0.062 0.000 1.345 87 S CA 0.419 58.584 58.200 -0.059 0.000 1.031 87 S CB 0.821 63.999 63.200 -0.037 0.000 0.892 87 S HN 0.776 nan 8.310 nan 0.000 0.529 88 Q N 1.039 120.808 119.800 -0.051 0.000 2.181 88 Q HA -0.155 4.185 4.340 -0.001 0.000 0.205 88 Q C 1.603 177.595 176.000 -0.013 0.000 0.980 88 Q CA 2.195 57.971 55.803 -0.046 0.000 0.862 88 Q CB -0.502 28.222 28.738 -0.023 0.000 0.905 88 Q HN 0.908 nan 8.270 nan 0.000 0.429 89 E N -0.387 119.814 120.200 0.002 0.000 2.110 89 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 89 E C 1.789 178.424 176.600 0.057 0.000 0.988 89 E CA 1.372 57.787 56.400 0.026 0.000 0.804 89 E CB -0.400 29.312 29.700 0.020 0.000 0.745 89 E HN 0.478 nan 8.360 nan 0.000 0.458 90 A N 1.061 123.918 122.820 0.062 0.000 1.929 90 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 90 A C 1.857 179.586 177.584 0.241 0.000 1.176 90 A CA 1.250 53.384 52.037 0.161 0.000 0.628 90 A CB -0.202 18.867 19.000 0.114 0.000 0.816 90 A HN 0.061 nan 8.150 nan 0.000 0.444 91 K N -0.151 120.292 120.400 0.070 0.000 2.057 91 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 91 K C 1.342 178.019 176.600 0.127 0.000 1.049 91 K CA 1.491 57.762 56.287 -0.027 0.000 0.931 91 K CB -0.223 32.042 32.500 -0.392 0.000 0.714 91 K HN 0.351 nan 8.250 nan 0.000 0.440 92 D N 0.701 121.154 120.400 0.088 0.000 2.144 92 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 92 D C 1.705 178.069 176.300 0.106 0.000 0.978 92 D CA 1.082 55.139 54.000 0.096 0.000 0.833 92 D CB 0.027 40.867 40.800 0.067 0.000 0.961 92 D HN 0.119 nan 8.370 nan 0.000 0.470 93 K N 0.158 120.628 120.400 0.117 0.000 2.217 93 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 93 K C 1.973 178.649 176.600 0.127 0.000 1.051 93 K CA 0.234 56.594 56.287 0.121 0.000 0.952 93 K CB -0.004 32.575 32.500 0.131 0.000 0.736 93 K HN -0.010 nan 8.250 nan 0.000 0.453 94 L N 1.141 122.438 121.223 0.122 0.000 2.046 94 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 94 L C 1.794 178.696 176.870 0.055 0.000 1.077 94 L CA 1.473 56.323 54.840 0.017 0.000 0.747 94 L CB -0.313 41.605 42.059 -0.234 0.000 0.896 94 L HN 0.139 nan 8.230 nan 0.000 0.432 95 I N -0.187 120.433 120.570 0.083 0.000 2.202 95 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 95 I C 2.522 178.744 176.117 0.176 0.000 1.091 95 I CA 1.085 62.456 61.300 0.119 0.000 1.368 95 I CB -1.529 36.530 38.000 0.099 0.000 1.058 95 I HN 0.318 nan 8.210 nan 0.000 0.410 96 E N 0.855 121.132 120.200 0.130 0.000 2.110 96 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 96 E C 2.096 178.760 176.600 0.107 0.000 0.988 96 E CA 1.025 57.493 56.400 0.114 0.000 0.804 96 E CB -0.193 29.559 29.700 0.087 0.000 0.745 96 E HN 0.576 nan 8.360 nan 0.000 0.458 97 E N -0.335 119.930 120.200 0.109 0.000 2.152 97 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 97 E C 1.818 178.463 176.600 0.074 0.000 0.983 97 E CA 0.278 56.727 56.400 0.082 0.000 0.818 97 E CB -0.189 29.561 29.700 0.084 0.000 0.758 97 E HN 0.163 nan 8.360 nan 0.000 0.467 98 F N 1.426 121.356 119.950 -0.032 0.000 2.134 98 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 98 F C 1.791 177.591 175.800 -0.001 0.000 1.097 98 F CA 1.263 59.236 58.000 -0.046 0.000 1.264 98 F CB -0.064 38.909 39.000 -0.045 0.000 1.001 98 F HN -0.097 nan 8.300 nan 0.000 0.479 99 L N 0.021 121.269 121.223 0.042 0.000 2.056 99 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 99 L C 2.344 179.163 176.870 -0.085 0.000 1.078 99 L CA 1.576 56.389 54.840 -0.045 0.000 0.749 99 L CB -0.832 41.283 42.059 0.094 0.000 0.901 99 L HN 0.135 nan 8.230 nan 0.000 0.433 100 E N 0.039 120.219 120.200 -0.033 0.000 2.153 100 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 100 E C 0.703 177.271 176.600 -0.053 0.000 0.988 100 E CA 1.088 57.474 56.400 -0.023 0.000 0.811 100 E CB 0.051 29.757 29.700 0.010 0.000 0.746 100 E HN 0.475 nan 8.360 nan 0.000 0.466 101 D N 0.238 120.579 120.400 -0.098 0.000 2.388 101 D HA 0.037 4.677 4.640 -0.001 0.000 0.221 101 D C 0.058 176.254 176.300 -0.173 0.000 1.133 101 D CA 0.095 54.035 54.000 -0.099 0.000 0.831 101 D CB 0.378 41.141 40.800 -0.062 0.000 0.962 101 D HN -0.099 nan 8.370 nan 0.000 0.502 102 S N 0.937 116.490 115.700 -0.246 0.000 2.568 102 S HA 0.063 4.533 4.470 -0.001 0.000 0.282 102 S C -0.002 174.513 174.600 -0.141 0.000 1.338 102 S CA -0.037 57.993 58.200 -0.283 0.000 1.045 102 S CB 1.089 64.121 63.200 -0.279 0.000 0.873 102 S HN 0.050 nan 8.310 nan 0.000 0.516 103 E N 3.889 124.020 120.200 -0.116 0.000 2.241 103 E HA 0.567 4.916 4.350 -0.001 0.000 0.263 103 E C -2.817 173.746 176.600 -0.063 0.000 0.882 103 E CA -2.318 54.045 56.400 -0.061 0.000 0.769 103 E CB 1.605 31.289 29.700 -0.027 0.000 1.185 103 E HN 0.314 nan 8.360 nan 0.000 0.415 104 P HA 0.053 nan 4.420 nan 0.000 0.272 104 P C -0.584 176.693 177.300 -0.038 0.000 1.240 104 P CA -0.488 62.584 63.100 -0.047 0.000 0.791 104 P CB 0.525 32.194 31.700 -0.052 0.000 0.978 105 V N 2.396 122.296 119.914 -0.022 0.000 2.599 105 V HA -0.060 4.059 4.120 -0.001 0.000 0.300 105 V C 0.744 176.842 176.094 0.007 0.000 1.034 105 V CA 0.366 62.657 62.300 -0.015 0.000 1.115 105 V CB -0.634 31.186 31.823 -0.005 0.000 0.934 105 V HN 0.299 nan 8.190 nan 0.000 0.485 106 L N 5.111 126.339 121.223 0.008 0.000 2.349 106 L HA 0.321 4.660 4.340 -0.001 0.000 0.275 106 L C 0.922 177.818 176.870 0.043 0.000 1.115 106 L CA -0.020 54.851 54.840 0.051 0.000 0.820 106 L CB 1.331 43.419 42.059 0.048 0.000 1.135 106 L HN 0.880 nan 8.230 nan 0.000 0.445 107 S N 1.331 117.059 115.700 0.045 0.000 2.589 107 S HA 0.090 4.560 4.470 -0.001 0.000 0.265 107 S C 0.897 175.479 174.600 -0.029 0.000 1.342 107 S CA -0.721 57.454 58.200 -0.041 0.000 1.005 107 S CB 1.145 64.237 63.200 -0.181 0.000 0.909 107 S HN 0.581 nan 8.310 nan 0.000 0.555 108 E N 1.004 121.182 120.200 -0.037 0.000 2.110 108 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 108 E C 1.874 178.465 176.600 -0.014 0.000 0.988 108 E CA 1.484 57.876 56.400 -0.013 0.000 0.804 108 E CB -0.442 29.250 29.700 -0.013 0.000 0.745 108 E HN 0.941 nan 8.360 nan 0.000 0.458 109 E N 0.269 120.429 120.200 -0.067 0.000 2.051 109 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 109 E C 1.825 178.438 176.600 0.021 0.000 0.991 109 E CA 1.123 57.486 56.400 -0.061 0.000 0.799 109 E CB -0.119 29.492 29.700 -0.148 0.000 0.748 109 E HN 0.495 nan 8.360 nan 0.000 0.449 110 H N -0.433 118.636 119.070 -0.001 0.000 2.457 110 H HA -0.038 4.517 4.556 -0.001 0.000 0.294 110 H C 2.162 177.499 175.328 0.015 0.000 1.064 110 H CA 1.030 57.075 56.048 -0.004 0.000 1.330 110 H CB 0.163 29.915 29.762 -0.016 0.000 1.395 110 H HN 0.056 nan 8.280 nan 0.000 0.541 111 K N 0.783 121.263 120.400 0.134 0.000 2.057 111 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 111 K C 1.966 178.628 176.600 0.103 0.000 1.049 111 K CA 1.152 57.500 56.287 0.101 0.000 0.931 111 K CB 0.061 32.600 32.500 0.066 0.000 0.714 111 K HN 0.057 nan 8.250 nan 0.000 0.440 112 V N 0.427 120.394 119.914 0.087 0.000 2.358 112 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 112 V C 2.233 178.387 176.094 0.101 0.000 1.047 112 V CA 1.369 63.719 62.300 0.083 0.000 1.035 112 V CB -0.026 31.832 31.823 0.060 0.000 0.658 112 V HN 0.152 nan 8.190 nan 0.000 0.452 113 V N -0.292 119.687 119.914 0.108 0.000 2.343 113 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 113 V C 2.393 178.567 176.094 0.135 0.000 1.051 113 V CA 1.792 64.157 62.300 0.108 0.000 1.036 113 V CB -0.306 31.576 31.823 0.098 0.000 0.654 113 V HN 0.408 nan 8.190 nan 0.000 0.451 114 V N -0.108 119.886 119.914 0.133 0.000 2.379 114 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 114 V C 2.540 178.789 176.094 0.257 0.000 1.044 114 V CA 2.177 64.591 62.300 0.191 0.000 1.036 114 V CB -0.766 31.161 31.823 0.172 0.000 0.664 114 V HN 0.485 nan 8.190 nan 0.000 0.453 115 R N 0.641 121.254 120.500 0.189 0.000 2.083 115 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 115 R C 2.104 178.488 176.300 0.140 0.000 1.137 115 R CA 2.358 58.553 56.100 0.159 0.000 0.951 115 R CB -0.402 29.971 30.300 0.122 0.000 0.851 115 R HN 0.668 nan 8.270 nan 0.000 0.434 116 N N -0.633 118.152 118.700 0.142 0.000 2.166 116 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 116 N C 1.609 177.201 175.510 0.137 0.000 1.019 116 N CA 1.184 54.305 53.050 0.119 0.000 0.856 116 N CB -0.196 38.357 38.487 0.111 0.000 0.993 116 N HN 0.189 nan 8.380 nan 0.000 0.426 117 F N 1.793 121.762 119.950 0.032 0.000 2.186 117 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 117 F C 1.760 177.564 175.800 0.006 0.000 1.090 117 F CA 0.947 58.960 58.000 0.022 0.000 1.307 117 F CB -0.120 38.896 39.000 0.027 0.000 1.019 117 F HN -0.079 nan 8.300 nan 0.000 0.489 118 L N 0.266 121.482 121.223 -0.011 0.000 2.093 118 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 118 L C 2.411 179.186 176.870 -0.158 0.000 1.085 118 L CA 1.330 56.072 54.840 -0.164 0.000 0.755 118 L CB -0.722 41.318 42.059 -0.031 0.000 0.904 118 L HN 0.036 nan 8.230 nan 0.000 0.435 119 K N 0.289 120.656 120.400 -0.055 0.000 2.147 119 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 119 K C 2.053 178.614 176.600 -0.064 0.000 1.049 119 K CA 1.229 57.498 56.287 -0.031 0.000 0.936 119 K CB -0.166 32.344 32.500 0.017 0.000 0.722 119 K HN 0.273 nan 8.250 nan 0.000 0.446 120 A N 1.333 124.092 122.820 -0.102 0.000 2.167 120 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 120 A C 0.353 177.839 177.584 -0.162 0.000 1.151 120 A CA 0.495 52.468 52.037 -0.107 0.000 0.735 120 A CB 0.008 18.958 19.000 -0.084 0.000 0.802 120 A HN -0.009 nan 8.150 nan 0.000 0.467 121 K N 1.068 121.324 120.400 -0.241 0.000 2.451 121 K HA 0.073 4.393 4.320 -0.001 0.000 0.280 121 K C 0.511 177.028 176.600 -0.139 0.000 1.020 121 K CA -0.050 56.095 56.287 -0.237 0.000 1.008 121 K CB 0.649 32.975 32.500 -0.290 0.000 0.917 121 K HN 0.159 nan 8.250 nan 0.000 0.478 122 K N 0.631 120.966 120.400 -0.108 0.000 2.296 122 K HA -0.028 4.291 4.320 -0.001 0.000 0.200 122 K C 0.960 177.530 176.600 -0.051 0.000 1.048 122 K CA 0.734 56.983 56.287 -0.064 0.000 0.966 122 K CB 0.049 32.520 32.500 -0.049 0.000 0.754 122 K HN 0.819 nan 8.250 nan 0.000 0.466 123 T N -2.919 111.591 114.554 -0.074 0.000 2.906 123 T HA 0.239 4.589 4.350 -0.001 0.000 0.295 123 T C 1.078 175.714 174.700 -0.107 0.000 1.061 123 T CA -0.464 61.600 62.100 -0.060 0.000 1.000 123 T CB 1.927 70.764 68.868 -0.051 0.000 1.103 123 T HN -0.020 nan 8.240 nan 0.000 0.486 124 S N 1.256 116.904 115.700 -0.086 0.000 2.402 124 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 124 S C 1.925 176.401 174.600 -0.207 0.000 1.021 124 S CA 0.568 58.642 58.200 -0.211 0.000 0.974 124 S CB -0.602 62.560 63.200 -0.063 0.000 0.800 124 S HN 0.773 nan 8.310 nan 0.000 0.484 125 R N 1.292 121.722 120.500 -0.117 0.000 2.096 125 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 125 R C 2.245 178.468 176.300 -0.129 0.000 1.127 125 R CA 1.619 57.653 56.100 -0.110 0.000 0.968 125 R CB -0.220 30.039 30.300 -0.069 0.000 0.861 125 R HN 0.610 nan 8.270 nan 0.000 0.440 126 E N 0.293 120.417 120.200 -0.127 0.000 2.106 126 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 126 E C 1.933 178.429 176.600 -0.172 0.000 0.984 126 E CA 1.060 57.385 56.400 -0.126 0.000 0.806 126 E CB -0.103 29.524 29.700 -0.122 0.000 0.750 126 E HN 0.174 nan 8.360 nan 0.000 0.458 127 L N 0.710 121.792 121.223 -0.235 0.000 2.012 127 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 127 L C 2.207 178.911 176.870 -0.276 0.000 1.073 127 L CA 1.515 56.175 54.840 -0.299 0.000 0.748 127 L CB -0.409 41.394 42.059 -0.427 0.000 0.891 127 L HN -0.051 nan 8.230 nan 0.000 0.431 128 V N -0.181 119.572 119.914 -0.268 0.000 2.343 128 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 128 V C 2.514 178.491 176.094 -0.196 0.000 1.051 128 V CA 2.034 64.194 62.300 -0.234 0.000 1.036 128 V CB -0.717 30.965 31.823 -0.236 0.000 0.654 128 V HN 0.509 nan 8.190 nan 0.000 0.451 129 E N -0.342 119.770 120.200 -0.146 0.000 2.058 129 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 129 E C 2.100 178.682 176.600 -0.031 0.000 0.997 129 E CA 1.711 58.062 56.400 -0.083 0.000 0.801 129 E CB -0.242 29.424 29.700 -0.056 0.000 0.746 129 E HN 0.514 nan 8.360 nan 0.000 0.450 130 I N 0.442 120.994 120.570 -0.030 0.000 2.439 130 I HA -0.199 3.971 4.170 -0.001 0.000 0.251 130 I C 1.998 178.151 176.117 0.059 0.000 1.139 130 I CA 1.182 62.518 61.300 0.060 0.000 1.438 130 I CB 0.048 38.114 38.000 0.109 0.000 1.085 130 I HN 0.114 nan 8.210 nan 0.000 0.427 131 M N -1.100 118.445 119.600 -0.092 0.000 2.175 131 M HA -0.219 4.261 4.480 -0.001 0.000 0.264 131 M C 2.205 178.676 176.300 0.285 0.000 1.063 131 M CA 1.829 57.025 55.300 -0.173 0.000 1.119 131 M CB -0.278 32.102 32.600 -0.367 0.000 1.377 131 M HN 0.216 nan 8.290 nan 0.000 0.415 132 M N -0.739 118.962 119.600 0.169 0.000 2.156 132 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 132 M C 2.418 178.839 176.300 0.201 0.000 1.067 132 M CA 1.448 56.847 55.300 0.166 0.000 1.131 132 M CB -0.468 32.076 32.600 -0.093 0.000 1.368 132 M HN 0.330 nan 8.290 nan 0.000 0.416 133 A N 0.367 123.292 122.820 0.175 0.000 1.930 133 A HA 0.300 4.620 4.320 -0.001 0.000 0.217 133 A C 1.299 179.096 177.584 0.354 0.000 1.175 133 A CA 1.408 53.570 52.037 0.209 0.000 0.627 133 A CB -0.847 18.259 19.000 0.177 0.000 0.815 133 A HN 0.594 nan 8.150 nan 0.000 0.443 134 G N -2.141 106.859 108.800 0.334 0.000 2.612 134 G HA2 0.088 4.047 3.960 -0.001 0.000 0.686 134 G HA3 0.088 4.047 3.960 -0.001 0.000 0.686 134 G C -0.803 174.233 174.900 0.226 0.000 1.274 134 G CA -0.336 44.936 45.100 0.287 0.000 0.849 134 G HN 0.700 nan 8.290 nan 0.000 0.595 135 I N 1.199 121.805 120.570 0.059 0.000 2.534 135 I HA 0.514 4.684 4.170 -0.001 0.000 0.288 135 I C 0.738 176.736 176.117 -0.199 0.000 1.077 135 I CA -0.471 60.807 61.300 -0.037 0.000 1.051 135 I CB 2.527 40.508 38.000 -0.031 0.000 1.234 135 I HN 0.961 nan 8.210 nan 0.000 0.425 136 T N 0.932 115.350 114.554 -0.226 0.000 2.936 136 T HA 0.338 4.688 4.350 -0.001 0.000 0.282 136 T C 0.965 175.461 174.700 -0.340 0.000 1.003 136 T CA -0.796 61.133 62.100 -0.285 0.000 1.005 136 T CB 1.624 70.389 68.868 -0.172 0.000 1.097 136 T HN 0.765 nan 8.240 nan 0.000 0.532 137 K N -0.214 119.903 120.400 -0.471 0.000 2.211 137 K HA -0.123 4.197 4.320 -0.001 0.000 0.203 137 K C 1.533 177.876 176.600 -0.428 0.000 1.050 137 K CA 1.259 57.253 56.287 -0.488 0.000 0.945 137 K CB -0.667 31.504 32.500 -0.547 0.000 0.732 137 K HN 0.730 nan 8.250 nan 0.000 0.451 138 Y N 2.317 122.549 120.300 -0.114 0.000 2.200 138 Y HA -0.143 4.407 4.550 -0.001 0.000 0.290 138 Y C 2.051 177.906 175.900 -0.074 0.000 1.137 138 Y CA 0.895 58.953 58.100 -0.069 0.000 1.163 138 Y CB -0.239 38.199 38.460 -0.036 0.000 0.988 138 Y HN 0.100 nan 8.280 nan 0.000 0.518 139 D N 0.388 120.790 120.400 0.004 0.000 2.117 139 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 139 D C 1.966 178.137 176.300 -0.216 0.000 0.987 139 D CA 1.309 55.271 54.000 -0.063 0.000 0.829 139 D CB -0.269 40.419 40.800 -0.187 0.000 0.961 139 D HN 0.352 nan 8.370 nan 0.000 0.460 140 L N -0.465 120.546 121.223 -0.353 0.000 2.418 140 L HA 0.126 4.466 4.340 -0.001 0.000 0.218 140 L C 1.394 178.201 176.870 -0.105 0.000 1.125 140 L CA 0.459 55.105 54.840 -0.323 0.000 0.835 140 L CB -0.229 41.615 42.059 -0.358 0.000 0.953 140 L HN 0.083 nan 8.230 nan 0.000 0.454 141 G N 1.807 110.567 108.800 -0.066 0.000 2.225 141 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.264 141 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.264 141 G C 0.088 174.970 174.900 -0.029 0.000 1.060 141 G CA 0.629 45.724 45.100 -0.008 0.000 0.833 141 G HN 0.490 nan 8.290 nan 0.000 0.498 142 I N -4.506 116.015 120.570 -0.082 0.000 2.957 142 I HA 0.911 5.081 4.170 -0.001 0.000 0.310 142 I C -0.313 175.747 176.117 -0.094 0.000 1.063 142 I CA -1.625 59.634 61.300 -0.067 0.000 1.033 142 I CB 1.752 39.715 38.000 -0.061 0.000 1.230 142 I HN -0.159 nan 8.210 nan 0.000 0.447 143 E N 2.112 122.279 120.200 -0.055 0.000 2.266 143 E HA 0.780 5.129 4.350 -0.001 0.000 0.277 143 E C -0.696 175.865 176.600 -0.064 0.000 1.018 143 E CA -0.506 55.856 56.400 -0.065 0.000 0.840 143 E CB 1.864 31.545 29.700 -0.032 0.000 1.082 143 E HN 0.855 nan 8.360 nan 0.000 0.395 144 A N 1.985 124.742 122.820 -0.105 0.000 2.612 144 A HA 0.357 4.676 4.320 -0.001 0.000 0.293 144 A C -0.128 177.366 177.584 -0.149 0.000 1.075 144 A CA -0.625 51.355 52.037 -0.094 0.000 0.680 144 A CB 0.943 19.855 19.000 -0.147 0.000 1.279 144 A HN 0.434 nan 8.150 nan 0.000 0.411 145 D N 0.433 120.715 120.400 -0.197 0.000 2.224 145 D HA 0.017 4.657 4.640 -0.001 0.000 0.205 145 D C 0.015 175.984 176.300 -0.551 0.000 0.965 145 D CA 1.519 55.291 54.000 -0.381 0.000 0.852 145 D CB 0.023 40.509 40.800 -0.523 0.000 0.947 145 D HN 0.551 nan 8.370 nan 0.000 0.494 146 H N -0.288 118.738 119.070 -0.075 0.000 2.679 146 H HA 0.278 4.834 4.556 -0.001 0.000 0.367 146 H C 0.832 176.061 175.328 -0.165 0.000 1.162 146 H CA -0.425 55.567 56.048 -0.094 0.000 1.181 146 H CB 1.845 31.560 29.762 -0.078 0.000 1.693 146 H HN -0.091 nan 8.280 nan 0.000 0.538 147 E N 0.952 121.134 120.200 -0.031 0.000 2.112 147 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 147 E C 0.130 176.594 176.600 -0.226 0.000 0.979 147 E CA 0.475 56.769 56.400 -0.177 0.000 0.814 147 E CB 0.409 30.076 29.700 -0.055 0.000 0.762 147 E HN 0.306 nan 8.360 nan 0.000 0.460 148 L N 2.103 123.228 121.223 -0.163 0.000 2.260 148 L HA 0.106 4.446 4.340 -0.001 0.000 0.289 148 L C 1.016 177.785 176.870 -0.168 0.000 1.057 148 L CA -0.501 54.212 54.840 -0.211 0.000 0.811 148 L CB 1.044 42.988 42.059 -0.192 0.000 1.184 148 L HN 0.084 nan 8.230 nan 0.000 0.429 149 I N 3.328 123.770 120.570 -0.213 0.000 2.585 149 I HA 0.048 4.218 4.170 -0.001 0.000 0.254 149 I C 0.625 176.662 176.117 -0.134 0.000 1.129 149 I CA 0.982 62.151 61.300 -0.219 0.000 1.455 149 I CB 0.167 37.970 38.000 -0.329 0.000 1.111 149 I HN 0.211 nan 8.210 nan 0.000 0.433 150 V N 1.677 121.530 119.914 -0.101 0.000 2.577 150 V HA 0.294 4.414 4.120 -0.001 0.000 0.303 150 V C -0.549 175.535 176.094 -0.018 0.000 1.042 150 V CA -1.103 61.169 62.300 -0.048 0.000 0.872 150 V CB 2.518 34.360 31.823 0.031 0.000 0.998 150 V HN 0.035 nan 8.190 nan 0.000 0.423 151 D N 5.786 126.178 120.400 -0.014 0.000 2.368 151 D HA 0.252 4.891 4.640 -0.001 0.000 0.240 151 D C -2.077 174.294 176.300 0.120 0.000 1.169 151 D CA -0.774 53.242 54.000 0.026 0.000 0.906 151 D CB 1.103 41.919 40.800 0.027 0.000 1.187 151 D HN 0.313 nan 8.370 nan 0.000 0.435 152 P HA 0.148 nan 4.420 nan 0.000 0.274 152 P C -0.484 176.947 177.300 0.218 0.000 1.256 152 P CA -0.225 63.028 63.100 0.256 0.000 0.795 152 P CB 0.681 32.560 31.700 0.298 0.000 1.038 153 M N 1.661 121.406 119.600 0.242 0.000 2.561 153 M HA 0.202 4.682 4.480 -0.001 0.000 0.266 153 M C -1.601 174.856 176.300 0.261 0.000 1.080 153 M CA -1.742 53.705 55.300 0.245 0.000 0.993 153 M CB 1.580 34.348 32.600 0.280 0.000 1.303 153 M HN 0.215 nan 8.290 nan 0.000 0.462 154 P HA -0.137 nan 4.420 nan 0.000 0.222 154 P C 0.302 177.920 177.300 0.531 0.000 1.147 154 P CA 1.347 64.642 63.100 0.324 0.000 0.790 154 P CB 0.092 31.905 31.700 0.187 0.000 0.780 155 N N -0.337 118.642 118.700 0.465 0.000 2.383 155 N HA 0.091 4.831 4.740 -0.001 0.000 0.192 155 N C 1.731 177.390 175.510 0.248 0.000 1.141 155 N CA 0.054 53.337 53.050 0.387 0.000 0.851 155 N CB -0.154 38.514 38.487 0.303 0.000 0.976 155 N HN 0.238 nan 8.380 nan 0.000 0.465 156 L N 0.688 122.075 121.223 0.273 0.000 2.129 156 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 156 L C 2.256 179.287 176.870 0.268 0.000 1.087 156 L CA 1.403 56.367 54.840 0.208 0.000 0.757 156 L CB -0.674 41.421 42.059 0.060 0.000 0.896 156 L HN 0.343 nan 8.230 nan 0.000 0.434 157 Y N -2.139 118.255 120.300 0.156 0.000 2.569 157 Y HA -0.108 4.442 4.550 -0.001 0.000 0.293 157 Y C 0.848 176.658 175.900 -0.150 0.000 1.144 157 Y CA -0.001 58.069 58.100 -0.049 0.000 1.321 157 Y CB -1.072 37.206 38.460 -0.303 0.000 0.982 157 Y HN -0.057 nan 8.280 nan 0.000 0.558 158 F N 2.625 122.480 119.950 -0.159 0.000 2.573 158 F HA 0.184 4.710 4.527 -0.000 0.000 0.349 158 F C 1.350 177.119 175.800 -0.051 0.000 1.213 158 F CA -0.342 57.557 58.000 -0.168 0.000 1.300 158 F CB 0.107 38.934 39.000 -0.287 0.000 1.661 158 F HN 0.134 nan 8.300 nan 0.000 0.616 159 T N -2.994 111.638 114.554 0.130 0.000 3.098 159 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 159 T C 2.108 176.756 174.700 -0.087 0.000 1.145 159 T CA 0.501 62.626 62.100 0.040 0.000 1.092 159 T CB -0.206 68.696 68.868 0.056 0.000 0.908 159 T HN 0.284 nan 8.240 nan 0.000 0.526 160 R N 1.996 122.467 120.500 -0.047 0.000 2.152 160 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 160 R C 1.509 177.700 176.300 -0.181 0.000 1.117 160 R CA 1.499 57.512 56.100 -0.145 0.000 0.981 160 R CB -0.678 29.546 30.300 -0.127 0.000 0.870 160 R HN 0.445 nan 8.270 nan 0.000 0.451 161 D N -0.875 119.461 120.400 -0.106 0.000 2.262 161 D HA 0.048 4.687 4.640 -0.001 0.000 0.212 161 D C -1.039 175.321 176.300 0.099 0.000 0.964 161 D CA 0.482 54.443 54.000 -0.065 0.000 0.875 161 D CB -0.874 39.892 40.800 -0.056 0.000 0.996 161 D HN 0.236 nan 8.370 nan 0.000 0.497 162 P HA -0.029 nan 4.420 nan 0.000 0.217 162 P C 0.131 177.470 177.300 0.065 0.000 1.150 162 P CA 0.946 64.134 63.100 0.147 0.000 0.832 162 P CB 0.099 31.907 31.700 0.181 0.000 0.787 163 F N -3.101 116.767 119.950 -0.138 0.000 2.645 163 F HA 0.806 5.332 4.527 -0.000 0.000 0.310 163 F C -1.828 173.854 175.800 -0.197 0.000 1.102 163 F CA -2.170 55.551 58.000 -0.464 0.000 0.952 163 F CB 0.764 39.542 39.000 -0.370 0.000 1.326 163 F HN -0.252 nan 8.300 nan 0.000 0.456 164 A N 1.632 124.436 122.820 -0.026 0.000 2.371 164 A HA 0.714 5.034 4.320 -0.001 0.000 0.311 164 A C -0.955 176.712 177.584 0.138 0.000 1.068 164 A CA -0.842 51.211 52.037 0.026 0.000 0.744 164 A CB 1.115 20.169 19.000 0.090 0.000 1.239 164 A HN 0.809 nan 8.150 nan 0.000 0.435 165 S N 0.551 116.339 115.700 0.146 0.000 2.531 165 S HA 0.414 4.884 4.470 -0.001 0.000 0.279 165 S C -0.220 174.417 174.600 0.063 0.000 1.305 165 S CA -0.175 58.116 58.200 0.151 0.000 1.058 165 S CB 0.603 63.919 63.200 0.194 0.000 0.899 165 S HN 0.660 nan 8.310 nan 0.000 0.493 166 V N 3.804 123.754 119.914 0.060 0.000 2.380 166 V HA 0.576 4.696 4.120 -0.001 0.000 0.272 166 V C 0.868 177.071 176.094 0.182 0.000 1.011 166 V CA 0.225 62.569 62.300 0.072 0.000 0.826 166 V CB 0.132 32.050 31.823 0.158 0.000 1.040 166 V HN 1.194 nan 8.190 nan 0.000 0.441 167 G N 5.286 114.070 108.800 -0.026 0.000 2.574 167 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.301 167 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.301 167 G C 0.551 175.153 174.900 -0.497 0.000 1.166 167 G CA 0.728 45.438 45.100 -0.651 0.000 0.971 167 G HN 1.126 nan 8.290 nan 0.000 0.542 168 N N 2.166 120.816 118.700 -0.085 0.000 2.234 168 N HA 0.468 5.207 4.740 -0.001 0.000 0.227 168 N C 0.619 176.186 175.510 0.096 0.000 1.151 168 N CA 1.213 54.313 53.050 0.084 0.000 0.865 168 N CB 0.402 39.021 38.487 0.219 0.000 1.066 168 N HN 1.130 nan 8.380 nan 0.000 0.515 169 G N -0.344 108.498 108.800 0.071 0.000 3.016 169 G HA2 0.718 4.678 3.960 -0.001 0.000 0.270 169 G HA3 0.718 4.678 3.960 -0.001 0.000 0.270 169 G C -1.042 173.708 174.900 -0.250 0.000 1.352 169 G CA -0.426 44.535 45.100 -0.231 0.000 1.060 169 G HN 0.359 nan 8.290 nan 0.000 0.538 170 V N -3.002 116.609 119.914 -0.504 0.000 3.087 170 V HA 0.870 4.990 4.120 -0.001 0.000 0.306 170 V C -0.420 175.448 176.094 -0.375 0.000 1.187 170 V CA -0.585 61.453 62.300 -0.437 0.000 0.999 170 V CB 1.447 32.716 31.823 -0.924 0.000 1.049 170 V HN 1.171 nan 8.190 nan 0.000 0.431 171 T N 0.979 115.413 114.554 -0.201 0.000 2.770 171 T HA 0.778 5.128 4.350 -0.001 0.000 0.283 171 T C -0.445 173.989 174.700 -0.442 0.000 0.988 171 T CA -0.311 61.729 62.100 -0.099 0.000 0.957 171 T CB 0.890 69.872 68.868 0.190 0.000 0.930 171 T HN 0.709 nan 8.240 nan 0.000 0.443 172 I N 3.763 124.097 120.570 -0.393 0.000 2.321 172 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 172 I C 0.306 176.376 176.117 -0.078 0.000 0.998 172 I CA -0.988 60.046 61.300 -0.444 0.000 1.227 172 I CB 0.856 38.476 38.000 -0.633 0.000 1.368 172 I HN 0.709 nan 8.210 nan 0.000 0.466 173 H N 4.595 123.741 119.070 0.128 0.000 2.505 173 H HA 0.202 4.758 4.556 -0.000 0.000 0.351 173 H C -1.017 174.454 175.328 0.238 0.000 1.151 173 H CA -0.569 55.578 56.048 0.164 0.000 1.339 173 H CB 1.178 30.948 29.762 0.014 0.000 1.483 173 H HN 0.493 nan 8.280 nan 0.000 0.558 174 Y N 3.003 123.508 120.300 0.342 0.000 2.454 174 Y HA 0.237 4.786 4.550 -0.001 0.000 0.345 174 Y C -0.662 175.313 175.900 0.125 0.000 0.970 174 Y CA -0.914 57.322 58.100 0.226 0.000 1.204 174 Y CB 0.008 38.619 38.460 0.253 0.000 1.122 174 Y HN 0.511 nan 8.280 nan 0.000 0.514 175 M N 4.481 123.876 119.600 -0.342 0.000 2.197 175 M HA 0.242 4.722 4.480 -0.001 0.000 0.305 175 M C 1.381 177.384 176.300 -0.494 0.000 1.162 175 M CA -0.372 54.758 55.300 -0.282 0.000 1.099 175 M CB 1.066 33.609 32.600 -0.094 0.000 1.430 175 M HN 0.613 nan 8.290 nan 0.000 0.481 176 R N 0.566 120.855 120.500 -0.352 0.000 2.075 176 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 176 R C -0.615 175.301 176.300 -0.639 0.000 1.126 176 R CA 1.677 57.452 56.100 -0.542 0.000 0.963 176 R CB -0.003 29.893 30.300 -0.673 0.000 0.858 176 R HN 0.560 nan 8.270 nan 0.000 0.435 177 Y N -0.473 119.765 120.300 -0.103 0.000 2.468 177 Y HA 0.230 4.779 4.550 -0.001 0.000 0.342 177 Y C 0.941 176.809 175.900 -0.053 0.000 1.021 177 Y CA -1.079 56.986 58.100 -0.057 0.000 1.079 177 Y CB 1.684 40.130 38.460 -0.023 0.000 1.226 177 Y HN -0.178 nan 8.280 nan 0.000 0.460 178 K N 0.957 121.440 120.400 0.138 0.000 2.103 178 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 178 K C 1.742 178.397 176.600 0.090 0.000 1.048 178 K CA 1.626 57.961 56.287 0.079 0.000 0.930 178 K CB -0.586 31.958 32.500 0.074 0.000 0.716 178 K HN 0.630 nan 8.250 nan 0.000 0.444 179 V N 0.818 120.804 119.914 0.120 0.000 2.568 179 V HA -0.234 3.886 4.120 -0.001 0.000 0.253 179 V C 1.904 178.081 176.094 0.139 0.000 1.072 179 V CA 2.009 64.380 62.300 0.119 0.000 1.084 179 V CB -0.264 31.630 31.823 0.119 0.000 0.676 179 V HN 0.389 nan 8.190 nan 0.000 0.469 180 R N -1.466 119.117 120.500 0.139 0.000 2.195 180 R HA 0.095 4.434 4.340 -0.001 0.000 0.197 180 R C 2.246 178.604 176.300 0.098 0.000 0.990 180 R CA 0.586 56.767 56.100 0.135 0.000 1.048 180 R CB -0.214 30.169 30.300 0.138 0.000 0.997 180 R HN 0.541 nan 8.270 nan 0.000 0.502 181 Q N 0.888 120.716 119.800 0.047 0.000 2.152 181 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 181 Q C 1.926 177.961 176.000 0.059 0.000 0.985 181 Q CA 1.598 57.411 55.803 0.017 0.000 0.863 181 Q CB -0.120 28.598 28.738 -0.033 0.000 0.904 181 Q HN 0.259 nan 8.270 nan 0.000 0.422 182 R N 0.545 121.081 120.500 0.061 0.000 2.159 182 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 182 R C 1.817 178.151 176.300 0.057 0.000 1.131 182 R CA 1.232 57.358 56.100 0.042 0.000 0.982 182 R CB -0.124 30.202 30.300 0.042 0.000 0.868 182 R HN 0.412 nan 8.270 nan 0.000 0.453 183 E N -0.152 120.135 120.200 0.144 0.000 2.268 183 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 183 E C 1.752 178.483 176.600 0.217 0.000 0.995 183 E CA 1.517 58.069 56.400 0.253 0.000 0.836 183 E CB -0.034 29.822 29.700 0.258 0.000 0.763 183 E HN 0.450 nan 8.360 nan 0.000 0.491 184 T N -0.302 114.333 114.554 0.134 0.000 3.051 184 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 184 T C 1.830 176.580 174.700 0.083 0.000 1.127 184 T CA 0.303 62.482 62.100 0.132 0.000 1.107 184 T CB -0.113 68.826 68.868 0.118 0.000 0.898 184 T HN 0.051 nan 8.240 nan 0.000 0.517 185 L N 0.429 121.623 121.223 -0.047 0.000 2.042 185 L HA 0.083 4.423 4.340 -0.001 0.000 0.210 185 L C 2.050 178.871 176.870 -0.081 0.000 1.076 185 L CA 1.751 56.506 54.840 -0.143 0.000 0.749 185 L CB -0.784 41.028 42.059 -0.412 0.000 0.893 185 L HN 0.313 nan 8.230 nan 0.000 0.432 186 F N -1.045 119.014 119.950 0.182 0.000 2.186 186 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 186 F C 2.502 178.446 175.800 0.240 0.000 1.090 186 F CA 1.074 59.193 58.000 0.198 0.000 1.307 186 F CB -0.794 38.283 39.000 0.128 0.000 1.019 186 F HN 0.014 nan 8.300 nan 0.000 0.489 187 S N 0.232 116.152 115.700 0.367 0.000 2.348 187 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 187 S C 2.026 176.741 174.600 0.192 0.000 1.033 187 S CA 1.139 59.500 58.200 0.268 0.000 1.010 187 S CB -0.337 63.000 63.200 0.227 0.000 0.891 187 S HN 0.305 nan 8.310 nan 0.000 0.442 188 R N -0.198 120.399 120.500 0.162 0.000 2.091 188 R HA -0.081 4.259 4.340 -0.001 0.000 0.238 188 R C 2.102 178.634 176.300 0.387 0.000 1.136 188 R CA 1.505 57.753 56.100 0.246 0.000 0.959 188 R CB -0.514 29.967 30.300 0.302 0.000 0.856 188 R HN 0.380 nan 8.270 nan 0.000 0.437 189 F N 1.415 121.492 119.950 0.212 0.000 2.102 189 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 189 F C 2.251 178.164 175.800 0.188 0.000 1.105 189 F CA 1.707 59.831 58.000 0.206 0.000 1.239 189 F CB -0.376 38.751 39.000 0.212 0.000 0.991 189 F HN -0.157 nan 8.300 nan 0.000 0.474 190 V N -2.486 117.543 119.914 0.192 0.000 2.453 190 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 190 V C 2.187 178.184 176.094 -0.161 0.000 1.048 190 V CA 1.639 63.920 62.300 -0.032 0.000 1.049 190 V CB -1.512 30.280 31.823 -0.051 0.000 0.672 190 V HN 0.250 nan 8.190 nan 0.000 0.457 191 F N 1.343 121.310 119.950 0.028 0.000 2.407 191 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 191 F C 2.562 178.488 175.800 0.210 0.000 1.097 191 F CA 1.566 59.619 58.000 0.089 0.000 1.422 191 F CB -0.135 38.858 39.000 -0.010 0.000 1.067 191 F HN 0.118 nan 8.300 nan 0.000 0.539 192 S N -0.744 115.145 115.700 0.316 0.000 2.528 192 S HA 0.026 4.496 4.470 -0.001 0.000 0.219 192 S C 1.409 176.000 174.600 -0.016 0.000 0.985 192 S CA 0.448 58.754 58.200 0.176 0.000 0.914 192 S CB -0.056 63.250 63.200 0.177 0.000 0.776 192 S HN 0.417 nan 8.310 nan 0.000 0.526 193 N N -0.451 118.174 118.700 -0.124 0.000 2.325 193 N HA 0.014 4.753 4.740 -0.001 0.000 0.220 193 N C -0.190 175.239 175.510 -0.135 0.000 1.176 193 N CA -0.043 52.881 53.050 -0.209 0.000 0.861 193 N CB 0.234 38.422 38.487 -0.498 0.000 1.230 193 N HN 0.306 nan 8.380 nan 0.000 0.479 194 H N 4.621 123.610 119.070 -0.135 0.000 2.767 194 H HA 0.102 4.658 4.556 -0.001 0.000 0.316 194 H C -1.432 173.883 175.328 -0.022 0.000 1.059 194 H CA -1.006 55.011 56.048 -0.051 0.000 1.461 194 H CB 1.691 31.451 29.762 -0.002 0.000 1.475 194 H HN 0.003 nan 8.280 nan 0.000 0.531 195 P HA -0.174 nan 4.420 nan 0.000 0.217 195 P C 0.615 177.991 177.300 0.127 0.000 1.148 195 P CA 1.525 64.618 63.100 -0.012 0.000 0.828 195 P CB 0.346 31.993 31.700 -0.089 0.000 0.783 196 K N -0.958 119.663 120.400 0.369 0.000 2.459 196 K HA 0.140 4.460 4.320 -0.001 0.000 0.193 196 K C 1.780 178.420 176.600 0.067 0.000 1.030 196 K CA 0.423 56.804 56.287 0.157 0.000 1.026 196 K CB -0.000 32.529 32.500 0.050 0.000 0.809 196 K HN 0.244 nan 8.250 nan 0.000 0.504 197 L N -0.494 120.791 121.223 0.104 0.000 2.840 197 L HA 0.184 4.524 4.340 -0.001 0.000 0.249 197 L C 1.827 178.803 176.870 0.177 0.000 1.119 197 L CA -0.025 54.852 54.840 0.061 0.000 0.930 197 L CB 0.104 41.998 42.059 -0.276 0.000 1.295 197 L HN 0.043 nan 8.230 nan 0.000 0.534 198 I N 1.165 121.814 120.570 0.131 0.000 2.423 198 I HA -0.275 3.894 4.170 -0.001 0.000 0.254 198 I C 1.501 177.686 176.117 0.113 0.000 1.151 198 I CA 1.341 62.715 61.300 0.124 0.000 1.421 198 I CB 0.129 38.159 38.000 0.050 0.000 1.079 198 I HN 0.373 nan 8.210 nan 0.000 0.431 199 N N 0.461 119.218 118.700 0.095 0.000 2.383 199 N HA 0.035 4.774 4.740 -0.001 0.000 0.192 199 N C -0.020 175.551 175.510 0.102 0.000 1.141 199 N CA 0.251 53.343 53.050 0.070 0.000 0.851 199 N CB -0.096 38.416 38.487 0.042 0.000 0.976 199 N HN 0.240 nan 8.380 nan 0.000 0.465 200 T N 3.671 118.335 114.554 0.183 0.000 2.834 200 T HA 0.162 4.512 4.350 -0.001 0.000 0.298 200 T C -2.262 172.535 174.700 0.162 0.000 0.966 200 T CA -0.853 61.359 62.100 0.186 0.000 1.141 200 T CB 1.329 70.384 68.868 0.311 0.000 0.905 200 T HN 0.128 nan 8.240 nan 0.000 0.535 201 P HA 0.254 nan 4.420 nan 0.000 0.279 201 P C -1.107 176.134 177.300 -0.099 0.000 1.239 201 P CA -0.679 62.414 63.100 -0.012 0.000 0.789 201 P CB 0.701 32.407 31.700 0.010 0.000 0.933 202 W N 2.176 123.274 121.300 -0.336 0.000 2.433 202 W HA 0.322 4.982 4.660 -0.001 0.000 0.315 202 W C 0.692 177.071 176.519 -0.234 0.000 1.087 202 W CA -0.369 56.758 57.345 -0.363 0.000 1.205 202 W CB -0.191 29.151 29.460 -0.197 0.000 1.288 202 W HN 0.485 nan 8.180 nan 0.000 0.504 203 Y N 0.992 121.419 120.300 0.211 0.000 2.458 203 Y HA 0.175 4.724 4.550 -0.001 0.000 0.256 203 Y C -0.022 176.014 175.900 0.227 0.000 1.159 203 Y CA -0.125 58.081 58.100 0.175 0.000 1.261 203 Y CB 0.501 39.044 38.460 0.139 0.000 1.119 203 Y HN 0.241 nan 8.280 nan 0.000 0.524 204 Y N 0.904 121.327 120.300 0.206 0.000 2.592 204 Y HA 0.334 4.884 4.550 -0.001 0.000 0.334 204 Y C -1.697 174.301 175.900 0.163 0.000 1.136 204 Y CA -1.952 56.251 58.100 0.172 0.000 1.042 204 Y CB 1.727 40.291 38.460 0.174 0.000 1.325 204 Y HN 0.171 nan 8.280 nan 0.000 0.457 205 D N 2.955 123.356 120.400 0.002 0.000 2.602 205 D HA 0.460 5.099 4.640 -0.001 0.000 0.236 205 D C -2.772 173.627 176.300 0.166 0.000 1.209 205 D CA -2.029 52.084 54.000 0.188 0.000 0.831 205 D CB 2.805 43.818 40.800 0.355 0.000 1.478 205 D HN 0.120 nan 8.370 nan 0.000 0.438 206 P HA -0.122 nan 4.420 nan 0.000 0.223 206 P C 1.107 178.526 177.300 0.199 0.000 1.144 206 P CA 1.146 64.430 63.100 0.307 0.000 0.783 206 P CB 0.020 31.884 31.700 0.273 0.000 0.771 207 S N -1.299 114.453 115.700 0.085 0.000 2.555 207 S HA -0.015 4.454 4.470 -0.001 0.000 0.230 207 S C 1.667 176.204 174.600 -0.104 0.000 0.978 207 S CA 0.478 58.675 58.200 -0.004 0.000 0.934 207 S CB -1.364 61.839 63.200 0.005 0.000 0.766 207 S HN 0.120 nan 8.310 nan 0.000 0.533 208 L N 0.095 121.233 121.223 -0.141 0.000 2.376 208 L HA 0.090 4.430 4.340 -0.001 0.000 0.219 208 L C 0.900 177.656 176.870 -0.190 0.000 1.133 208 L CA 0.298 55.018 54.840 -0.201 0.000 0.816 208 L CB -0.516 41.275 42.059 -0.448 0.000 0.933 208 L HN 0.178 nan 8.230 nan 0.000 0.449 209 K N -0.419 119.739 120.400 -0.404 0.000 3.193 209 K HA -0.180 4.140 4.320 -0.001 0.000 0.294 209 K C -0.209 176.176 176.600 -0.358 0.000 1.185 209 K CA 1.002 56.773 56.287 -0.861 0.000 0.866 209 K CB -2.297 29.868 32.500 -0.559 0.000 1.227 209 K HN 0.333 nan 8.250 nan 0.000 0.467 210 L N 0.682 121.953 121.223 0.080 0.000 2.329 210 L HA 0.297 4.637 4.340 -0.001 0.000 0.279 210 L C 0.734 177.820 176.870 0.360 0.000 1.014 210 L CA -0.677 54.286 54.840 0.205 0.000 0.814 210 L CB 1.989 44.159 42.059 0.184 0.000 1.257 210 L HN -0.023 nan 8.230 nan 0.000 0.424 211 S N 3.873 119.727 115.700 0.256 0.000 2.531 211 S HA 0.547 5.017 4.470 -0.001 0.000 0.279 211 S C -0.521 174.048 174.600 -0.052 0.000 1.305 211 S CA -0.174 58.100 58.200 0.124 0.000 1.058 211 S CB 0.119 63.327 63.200 0.013 0.000 0.899 211 S HN 0.493 nan 8.310 nan 0.000 0.493 212 I N 3.403 123.885 120.570 -0.147 0.000 2.787 212 I HA 0.493 4.663 4.170 -0.001 0.000 0.294 212 I C -1.517 174.341 176.117 -0.432 0.000 1.365 212 I CA -0.360 60.746 61.300 -0.323 0.000 1.029 212 I CB 1.824 39.503 38.000 -0.536 0.000 1.313 212 I HN 0.636 nan 8.210 nan 0.000 0.431 213 E N 3.389 123.320 120.200 -0.448 0.000 2.393 213 E HA 0.360 4.710 4.350 -0.001 0.000 0.273 213 E C 0.262 176.544 176.600 -0.531 0.000 0.918 213 E CA -0.539 55.602 56.400 -0.430 0.000 0.773 213 E CB 2.018 31.701 29.700 -0.028 0.000 1.275 213 E HN 0.795 nan 8.360 nan 0.000 0.451 214 G N 0.997 109.592 108.800 -0.342 0.000 2.448 214 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 214 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 214 G C 1.209 175.905 174.900 -0.341 0.000 1.127 214 G CA 0.865 45.848 45.100 -0.195 0.000 0.766 214 G HN 0.607 nan 8.290 nan 0.000 0.552 215 G N 0.244 108.677 108.800 -0.611 0.000 2.470 215 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.220 215 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.220 215 G C 1.328 176.127 174.900 -0.169 0.000 1.121 215 G CA 0.996 45.757 45.100 -0.567 0.000 0.766 215 G HN 0.362 nan 8.290 nan 0.000 0.553 216 D N -0.321 120.015 120.400 -0.108 0.000 2.348 216 D HA 0.063 4.703 4.640 -0.001 0.000 0.211 216 D C 0.656 177.073 176.300 0.196 0.000 0.998 216 D CA 0.188 54.272 54.000 0.140 0.000 0.873 216 D CB 0.726 41.580 40.800 0.090 0.000 0.925 216 D HN 0.085 nan 8.370 nan 0.000 0.524 217 V N 1.690 121.604 119.914 -0.001 0.000 2.407 217 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 217 V C -0.359 175.718 176.094 -0.029 0.000 1.037 217 V CA -0.348 61.970 62.300 0.031 0.000 0.900 217 V CB 0.872 32.667 31.823 -0.046 0.000 0.983 217 V HN -0.154 nan 8.190 nan 0.000 0.459 218 F N 4.358 124.332 119.950 0.039 0.000 2.565 218 F HA 0.621 5.148 4.527 -0.000 0.000 0.313 218 F C -0.182 175.691 175.800 0.122 0.000 1.091 218 F CA -0.957 57.132 58.000 0.149 0.000 0.915 218 F CB 2.066 41.264 39.000 0.330 0.000 1.208 218 F HN 0.182 nan 8.300 nan 0.000 0.453 219 I N 4.120 124.898 120.570 0.348 0.000 2.388 219 I HA 0.156 4.325 4.170 -0.001 0.000 0.281 219 I C 0.192 176.601 176.117 0.485 0.000 1.046 219 I CA -0.293 61.165 61.300 0.264 0.000 1.187 219 I CB 0.129 38.234 38.000 0.175 0.000 1.351 219 I HN 0.802 nan 8.210 nan 0.000 0.472 220 Y N 4.734 125.178 120.300 0.240 0.000 2.263 220 Y HA -0.199 4.351 4.550 -0.001 0.000 0.292 220 Y C 1.095 177.171 175.900 0.294 0.000 1.130 220 Y CA 0.525 58.783 58.100 0.263 0.000 1.179 220 Y CB 0.480 39.044 38.460 0.173 0.000 0.998 220 Y HN 0.732 nan 8.280 nan 0.000 0.532 221 N N -2.958 116.002 118.700 0.432 0.000 3.378 221 N HA 0.056 4.795 4.740 -0.001 0.000 0.294 221 N C -0.626 175.156 175.510 0.453 0.000 1.544 221 N CA -0.552 52.724 53.050 0.377 0.000 0.872 221 N CB -0.228 38.209 38.487 -0.084 0.000 1.670 221 N HN -0.304 nan 8.380 nan 0.000 0.551 222 N N -0.924 117.974 118.700 0.331 0.000 2.364 222 N HA -0.026 4.714 4.740 -0.001 0.000 0.183 222 N C -0.152 175.431 175.510 0.121 0.000 1.022 222 N CA 1.192 54.379 53.050 0.229 0.000 0.883 222 N CB -0.072 38.452 38.487 0.061 0.000 0.965 222 N HN 0.448 nan 8.380 nan 0.000 0.438 223 D N -1.343 119.168 120.400 0.185 0.000 2.324 223 D HA 0.080 4.720 4.640 -0.001 0.000 0.212 223 D C -0.073 176.404 176.300 0.297 0.000 0.984 223 D CA 0.849 54.951 54.000 0.171 0.000 0.885 223 D CB 0.259 41.095 40.800 0.060 0.000 0.996 223 D HN 0.011 nan 8.370 nan 0.000 0.505 224 T N 1.412 116.138 114.554 0.287 0.000 2.809 224 T HA 0.501 4.851 4.350 -0.001 0.000 0.284 224 T C 0.114 174.877 174.700 0.104 0.000 0.992 224 T CA -0.554 61.648 62.100 0.171 0.000 0.957 224 T CB 1.827 70.734 68.868 0.064 0.000 0.942 224 T HN -0.145 nan 8.240 nan 0.000 0.439 225 L N 2.842 124.038 121.223 -0.045 0.000 2.343 225 L HA 0.743 5.082 4.340 -0.001 0.000 0.275 225 L C -0.469 176.313 176.870 -0.147 0.000 1.056 225 L CA -1.082 53.661 54.840 -0.162 0.000 0.804 225 L CB 1.454 43.334 42.059 -0.297 0.000 1.203 225 L HN 0.306 nan 8.230 nan 0.000 0.440 226 V N 3.326 123.157 119.914 -0.139 0.000 2.483 226 V HA 0.454 4.574 4.120 -0.001 0.000 0.297 226 V C -0.379 175.719 176.094 0.007 0.000 1.027 226 V CA -0.536 61.636 62.300 -0.215 0.000 0.855 226 V CB 2.241 33.654 31.823 -0.684 0.000 0.995 226 V HN 0.428 nan 8.190 nan 0.000 0.424 227 V N 3.568 123.495 119.914 0.022 0.000 2.588 227 V HA 0.729 4.849 4.120 -0.001 0.000 0.304 227 V C 0.681 176.843 176.094 0.113 0.000 1.042 227 V CA -0.498 61.848 62.300 0.077 0.000 0.877 227 V CB 1.976 33.793 31.823 -0.010 0.000 0.996 227 V HN 0.906 nan 8.190 nan 0.000 0.425 228 G N 2.452 111.346 108.800 0.158 0.000 2.476 228 G HA2 0.501 4.460 3.960 -0.001 0.000 0.269 228 G HA3 0.501 4.460 3.960 -0.001 0.000 0.269 228 G C -0.732 174.244 174.900 0.126 0.000 1.195 228 G CA -0.311 44.895 45.100 0.176 0.000 0.843 228 G HN 0.585 nan 8.290 nan 0.000 0.545 229 V N 1.918 121.919 119.914 0.145 0.000 2.304 229 V HA 0.537 4.656 4.120 -0.001 0.000 0.278 229 V C 0.257 176.403 176.094 0.087 0.000 1.018 229 V CA -0.236 62.118 62.300 0.090 0.000 0.814 229 V CB 0.235 32.129 31.823 0.119 0.000 1.021 229 V HN 1.092 nan 8.190 nan 0.000 0.440 230 S N 2.645 118.384 115.700 0.065 0.000 2.911 230 S HA 0.457 4.927 4.470 -0.001 0.000 0.319 230 S C 0.738 175.362 174.600 0.039 0.000 1.154 230 S CA -0.491 57.749 58.200 0.067 0.000 0.857 230 S CB 1.743 65.014 63.200 0.118 0.000 1.279 230 S HN 0.450 nan 8.310 nan 0.000 0.593 231 E N 0.092 120.319 120.200 0.045 0.000 2.268 231 E HA -0.049 4.301 4.350 -0.001 0.000 0.195 231 E C 1.030 177.616 176.600 -0.023 0.000 0.995 231 E CA 0.665 57.084 56.400 0.032 0.000 0.836 231 E CB 0.075 29.814 29.700 0.066 0.000 0.763 231 E HN 0.413 nan 8.360 nan 0.000 0.491 232 R N -0.762 119.715 120.500 -0.039 0.000 2.344 232 R HA 0.168 4.508 4.340 -0.001 0.000 0.209 232 R C 0.219 176.490 176.300 -0.048 0.000 0.886 232 R CA 0.281 56.343 56.100 -0.062 0.000 1.040 232 R CB 0.821 31.098 30.300 -0.038 0.000 1.114 232 R HN -0.086 nan 8.270 nan 0.000 0.547 233 T N 1.706 116.250 114.554 -0.018 0.000 2.841 233 T HA 0.319 4.669 4.350 -0.001 0.000 0.285 233 T C -0.859 173.817 174.700 -0.039 0.000 0.991 233 T CA -0.722 61.349 62.100 -0.048 0.000 0.966 233 T CB 2.541 71.378 68.868 -0.052 0.000 0.962 233 T HN -0.115 nan 8.240 nan 0.000 0.438 234 D N 1.912 122.281 120.400 -0.053 0.000 2.229 234 D HA 0.233 4.873 4.640 -0.001 0.000 0.249 234 D C 1.256 177.504 176.300 -0.087 0.000 1.027 234 D CA -0.722 53.245 54.000 -0.056 0.000 0.923 234 D CB 2.007 42.785 40.800 -0.037 0.000 1.174 234 D HN 0.263 nan 8.370 nan 0.000 0.443 235 L N 2.394 123.534 121.223 -0.138 0.000 2.042 235 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 235 L C 2.395 179.192 176.870 -0.122 0.000 1.076 235 L CA 1.926 56.636 54.840 -0.218 0.000 0.749 235 L CB -0.619 41.169 42.059 -0.451 0.000 0.893 235 L HN 0.482 nan 8.230 nan 0.000 0.432 236 Q N -2.374 117.373 119.800 -0.088 0.000 2.181 236 Q HA -0.198 4.142 4.340 -0.001 0.000 0.205 236 Q C 1.632 177.626 176.000 -0.011 0.000 0.980 236 Q CA 2.128 57.909 55.803 -0.036 0.000 0.862 236 Q CB -1.012 27.713 28.738 -0.022 0.000 0.905 236 Q HN 0.464 nan 8.270 nan 0.000 0.429 237 T N 0.769 115.309 114.554 -0.024 0.000 2.857 237 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 237 T C 1.998 176.659 174.700 -0.063 0.000 1.048 237 T CA 1.137 63.233 62.100 -0.007 0.000 1.139 237 T CB -0.148 68.682 68.868 -0.062 0.000 0.874 237 T HN 0.152 nan 8.240 nan 0.000 0.455 238 V N 1.899 121.737 119.914 -0.126 0.000 2.407 238 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 238 V C 2.772 178.648 176.094 -0.365 0.000 1.055 238 V CA 1.870 64.022 62.300 -0.246 0.000 1.049 238 V CB -1.320 30.358 31.823 -0.241 0.000 0.662 238 V HN 0.503 nan 8.190 nan 0.000 0.455 239 T N 0.653 115.106 114.554 -0.170 0.000 2.788 239 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 239 T C 1.887 176.564 174.700 -0.038 0.000 1.044 239 T CA 1.807 63.880 62.100 -0.045 0.000 1.139 239 T CB -0.317 68.624 68.868 0.122 0.000 0.867 239 T HN 0.320 nan 8.240 nan 0.000 0.454 240 L N 1.057 122.287 121.223 0.012 0.000 2.056 240 L HA 0.127 4.467 4.340 -0.001 0.000 0.207 240 L C 2.113 179.036 176.870 0.089 0.000 1.078 240 L CA 1.354 56.237 54.840 0.072 0.000 0.749 240 L CB -0.888 41.260 42.059 0.148 0.000 0.901 240 L HN 0.168 nan 8.230 nan 0.000 0.433 241 L N 0.075 121.346 121.223 0.081 0.000 2.046 241 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 241 L C 2.501 179.347 176.870 -0.041 0.000 1.077 241 L CA 2.110 56.999 54.840 0.082 0.000 0.747 241 L CB -1.161 40.886 42.059 -0.019 0.000 0.896 241 L HN 0.281 nan 8.230 nan 0.000 0.432 242 A N -0.407 122.309 122.820 -0.173 0.000 1.883 242 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 242 A C 2.471 180.030 177.584 -0.042 0.000 1.186 242 A CA 2.091 54.031 52.037 -0.162 0.000 0.624 242 A CB -0.713 18.129 19.000 -0.264 0.000 0.822 242 A HN 0.539 nan 8.150 nan 0.000 0.444 243 K N -0.444 119.951 120.400 -0.009 0.000 2.063 243 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 243 K C 1.658 178.272 176.600 0.023 0.000 1.048 243 K CA 1.795 58.094 56.287 0.019 0.000 0.928 243 K CB -0.251 32.265 32.500 0.028 0.000 0.713 243 K HN 0.442 nan 8.250 nan 0.000 0.442 244 N N 0.960 119.683 118.700 0.038 0.000 2.166 244 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 244 N C 1.848 177.381 175.510 0.037 0.000 1.019 244 N CA 1.234 54.324 53.050 0.067 0.000 0.856 244 N CB -0.191 38.375 38.487 0.131 0.000 0.993 244 N HN 0.285 nan 8.380 nan 0.000 0.426 245 I N 0.183 120.731 120.570 -0.037 0.000 2.315 245 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 245 I C 1.873 177.951 176.117 -0.066 0.000 1.117 245 I CA 0.599 61.807 61.300 -0.153 0.000 1.404 245 I CB -0.071 37.812 38.000 -0.196 0.000 1.071 245 I HN -0.086 nan 8.210 nan 0.000 0.419 246 V N 1.003 120.905 119.914 -0.019 0.000 2.427 246 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 246 V C 2.648 178.751 176.094 0.014 0.000 1.051 246 V CA 1.857 64.159 62.300 0.005 0.000 1.048 246 V CB -0.853 30.981 31.823 0.019 0.000 0.666 246 V HN 0.485 nan 8.190 nan 0.000 0.456 247 A N -0.093 122.740 122.820 0.022 0.000 2.015 247 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 247 A C 1.499 179.111 177.584 0.046 0.000 1.163 247 A CA 0.948 53.005 52.037 0.033 0.000 0.646 247 A CB -0.478 18.544 19.000 0.037 0.000 0.806 247 A HN 0.533 nan 8.150 nan 0.000 0.448 248 N N 0.667 119.401 118.700 0.056 0.000 2.415 248 N HA 0.061 4.800 4.740 -0.001 0.000 0.246 248 N C 0.155 175.704 175.510 0.064 0.000 1.078 248 N CA -0.194 52.913 53.050 0.095 0.000 0.942 248 N CB 0.657 39.262 38.487 0.197 0.000 1.140 248 N HN 0.074 nan 8.380 nan 0.000 0.501 249 K N 2.517 122.953 120.400 0.060 0.000 2.442 249 K HA -0.067 4.252 4.320 -0.001 0.000 0.198 249 K C 0.468 177.098 176.600 0.051 0.000 1.042 249 K CA 0.812 57.126 56.287 0.044 0.000 0.958 249 K CB 0.366 32.887 32.500 0.035 0.000 0.766 249 K HN 0.554 nan 8.250 nan 0.000 0.474 250 E N -0.307 119.941 120.200 0.080 0.000 2.447 250 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 250 E C 0.093 176.752 176.600 0.099 0.000 1.028 250 E CA -0.030 56.423 56.400 0.089 0.000 0.876 250 E CB 0.088 29.855 29.700 0.112 0.000 0.885 250 E HN 0.105 nan 8.360 nan 0.000 0.500 251 C N 1.993 121.346 119.300 0.089 0.000 2.482 251 C HA 0.171 4.631 4.460 -0.001 0.000 0.378 251 C C 1.045 176.028 174.990 -0.013 0.000 1.284 251 C CA -0.386 58.661 59.018 0.048 0.000 1.826 251 C CB -0.138 27.533 27.740 -0.115 0.000 2.473 251 C HN 0.279 nan 8.230 nan 0.000 0.562 252 E N 3.865 124.011 120.200 -0.091 0.000 2.474 252 E HA 0.094 4.444 4.350 -0.001 0.000 0.195 252 E C 0.053 176.535 176.600 -0.196 0.000 1.039 252 E CA 0.102 56.418 56.400 -0.140 0.000 0.881 252 E CB 0.011 29.621 29.700 -0.150 0.000 0.970 252 E HN 0.728 nan 8.360 nan 0.000 0.486 253 F N 1.349 121.314 119.950 0.024 0.000 2.553 253 F HA 0.022 4.549 4.527 -0.000 0.000 0.356 253 F C 1.843 177.645 175.800 0.003 0.000 1.142 253 F CA 0.571 58.583 58.000 0.020 0.000 1.322 253 F CB 0.794 39.788 39.000 -0.010 0.000 1.126 253 F HN -0.234 nan 8.300 nan 0.000 0.599 254 K N 0.929 121.444 120.400 0.190 0.000 2.391 254 K HA 0.194 4.514 4.320 -0.001 0.000 0.197 254 K C 0.226 176.889 176.600 0.104 0.000 1.087 254 K CA -0.085 56.266 56.287 0.107 0.000 1.012 254 K CB 0.966 33.505 32.500 0.065 0.000 0.925 254 K HN 0.497 nan 8.250 nan 0.000 0.547 255 R N 0.993 121.568 120.500 0.124 0.000 2.604 255 R HA 0.403 4.743 4.340 -0.001 0.000 0.270 255 R C -1.802 174.545 176.300 0.078 0.000 1.052 255 R CA -0.481 55.677 56.100 0.097 0.000 0.902 255 R CB 1.364 31.704 30.300 0.066 0.000 1.233 255 R HN -0.066 nan 8.270 nan 0.000 0.455 256 I N 3.702 124.336 120.570 0.106 0.000 2.465 256 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 256 I C -0.564 175.647 176.117 0.157 0.000 1.014 256 I CA -1.187 60.151 61.300 0.063 0.000 1.093 256 I CB 2.246 40.228 38.000 -0.030 0.000 1.267 256 I HN 0.256 nan 8.210 nan 0.000 0.431 257 V N 5.456 125.400 119.914 0.049 0.000 2.370 257 V HA 0.561 4.681 4.120 -0.001 0.000 0.283 257 V C 0.370 176.548 176.094 0.139 0.000 1.023 257 V CA -0.515 61.830 62.300 0.074 0.000 0.857 257 V CB 1.489 33.251 31.823 -0.101 0.000 0.985 257 V HN 0.826 nan 8.190 nan 0.000 0.443 258 A N 6.834 129.853 122.820 0.331 0.000 2.290 258 A HA 0.830 5.149 4.320 -0.001 0.000 0.310 258 A C -0.507 177.366 177.584 0.481 0.000 1.202 258 A CA -0.404 51.865 52.037 0.386 0.000 0.837 258 A CB 0.325 19.611 19.000 0.477 0.000 1.139 258 A HN 0.783 nan 8.150 nan 0.000 0.509 259 I N 2.621 123.402 120.570 0.352 0.000 2.410 259 I HA 0.167 4.337 4.170 -0.001 0.000 0.286 259 I C -0.154 176.148 176.117 0.308 0.000 1.009 259 I CA -0.679 60.827 61.300 0.344 0.000 1.111 259 I CB 1.722 39.874 38.000 0.253 0.000 1.262 259 I HN 0.748 nan 8.210 nan 0.000 0.443 260 N N 5.744 124.596 118.700 0.253 0.000 2.497 260 N HA 0.391 5.131 4.740 -0.001 0.000 0.268 260 N C -0.711 174.811 175.510 0.020 0.000 1.171 260 N CA -0.167 52.991 53.050 0.179 0.000 0.948 260 N CB 0.934 39.471 38.487 0.082 0.000 1.069 260 N HN 0.422 nan 8.380 nan 0.000 0.460 261 V N 1.034 120.898 119.914 -0.083 0.000 3.141 261 V HA 0.760 4.879 4.120 -0.001 0.000 0.312 261 V C -2.618 173.143 176.094 -0.555 0.000 1.157 261 V CA -2.588 59.467 62.300 -0.408 0.000 1.041 261 V CB 1.522 33.136 31.823 -0.349 0.000 1.071 261 V HN 0.519 nan 8.190 nan 0.000 0.441 262 P HA 0.169 nan 4.420 nan 0.000 0.266 262 P C -0.509 176.631 177.300 -0.267 0.000 1.195 262 P CA 0.081 62.720 63.100 -0.768 0.000 0.768 262 P CB 0.223 30.966 31.700 -1.595 0.000 0.838 263 K N 2.577 123.030 120.400 0.089 0.000 3.173 263 K HA 0.126 4.446 4.320 -0.001 0.000 0.255 263 K C -0.622 176.198 176.600 0.367 0.000 1.235 263 K CA -0.107 56.290 56.287 0.182 0.000 1.250 263 K CB -0.295 32.272 32.500 0.112 0.000 1.382 263 K HN 0.474 nan 8.250 nan 0.000 0.421 264 W N 1.400 122.763 121.300 0.105 0.000 2.272 264 W HA 0.070 4.729 4.660 -0.001 0.000 0.318 264 W C 1.774 178.326 176.519 0.056 0.000 1.255 264 W CA -0.889 56.523 57.345 0.112 0.000 1.200 264 W CB 0.197 29.792 29.460 0.225 0.000 1.170 264 W HN 0.275 nan 8.180 nan 0.000 0.549 265 T N -1.661 113.009 114.554 0.194 0.000 2.881 265 T HA -0.250 4.100 4.350 -0.001 0.000 0.270 265 T C 1.093 175.812 174.700 0.031 0.000 1.068 265 T CA 1.633 63.785 62.100 0.087 0.000 1.131 265 T CB -0.096 68.786 68.868 0.023 0.000 0.871 265 T HN 0.486 nan 8.240 nan 0.000 0.479 266 N N 1.000 119.741 118.700 0.068 0.000 2.299 266 N HA 0.085 4.825 4.740 -0.001 0.000 0.187 266 N C 0.269 175.713 175.510 -0.110 0.000 1.099 266 N CA -0.029 52.988 53.050 -0.055 0.000 0.867 266 N CB 0.080 38.529 38.487 -0.063 0.000 0.974 266 N HN 0.420 nan 8.380 nan 0.000 0.477 267 L N 2.126 123.367 121.223 0.029 0.000 2.488 267 L HA 0.333 4.673 4.340 -0.001 0.000 0.250 267 L C 1.043 177.962 176.870 0.082 0.000 1.280 267 L CA -0.355 54.414 54.840 -0.118 0.000 0.929 267 L CB 1.337 43.198 42.059 -0.330 0.000 1.200 267 L HN -0.002 nan 8.230 nan 0.000 0.495 268 M N -1.620 117.919 119.600 -0.102 0.000 2.502 268 M HA 0.262 4.742 4.480 -0.001 0.000 0.243 268 M C -0.250 175.884 176.300 -0.277 0.000 1.130 268 M CA 0.771 55.961 55.300 -0.183 0.000 1.055 268 M CB -0.830 31.559 32.600 -0.351 0.000 1.457 268 M HN 0.294 nan 8.290 nan 0.000 0.488 269 H N -0.396 118.734 119.070 0.100 0.000 2.865 269 H HA 0.390 4.946 4.556 -0.000 0.000 0.372 269 H C 0.547 176.035 175.328 0.266 0.000 1.173 269 H CA -0.887 55.238 56.048 0.129 0.000 1.147 269 H CB 2.114 31.899 29.762 0.040 0.000 1.805 269 H HN 0.034 nan 8.280 nan 0.000 0.553 270 L N 1.443 122.938 121.223 0.455 0.000 2.081 270 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 270 L C 1.670 178.847 176.870 0.512 0.000 1.080 270 L CA 2.101 57.231 54.840 0.485 0.000 0.754 270 L CB -0.477 41.824 42.059 0.402 0.000 0.893 270 L HN 0.835 nan 8.230 nan 0.000 0.433 271 D N -1.891 118.825 120.400 0.527 0.000 2.378 271 D HA -0.137 4.502 4.640 -0.001 0.000 0.227 271 D C 1.533 177.958 176.300 0.209 0.000 1.012 271 D CA 1.070 55.362 54.000 0.487 0.000 0.905 271 D CB -0.820 40.174 40.800 0.322 0.000 0.895 271 D HN 0.571 nan 8.370 nan 0.000 0.532 272 T N -5.408 109.193 114.554 0.078 0.000 3.069 272 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 272 T C 0.991 175.374 174.700 -0.527 0.000 1.053 272 T CA -0.412 61.529 62.100 -0.265 0.000 0.964 272 T CB -0.549 68.057 68.868 -0.436 0.000 1.005 272 T HN 0.262 nan 8.240 nan 0.000 0.532 273 W N 0.208 121.583 121.300 0.126 0.000 3.231 273 W HA 0.635 5.295 4.660 -0.000 0.000 0.234 273 W C -0.451 176.257 176.519 0.315 0.000 1.099 273 W CA -0.760 56.674 57.345 0.148 0.000 1.467 273 W CB 0.976 30.494 29.460 0.097 0.000 0.800 273 W HN 0.155 nan 8.180 nan 0.000 0.739 274 L N 1.667 123.181 121.223 0.484 0.000 2.614 274 L HA 0.613 4.953 4.340 -0.001 0.000 0.264 274 L C -0.546 176.493 176.870 0.282 0.000 0.940 274 L CA -0.220 54.849 54.840 0.382 0.000 0.903 274 L CB 1.265 43.492 42.059 0.280 0.000 1.306 274 L HN -0.049 nan 8.230 nan 0.000 0.410 275 T N 1.886 116.636 114.554 0.328 0.000 2.906 275 T HA 0.638 4.988 4.350 -0.001 0.000 0.295 275 T C -0.545 174.316 174.700 0.268 0.000 1.075 275 T CA -0.709 61.619 62.100 0.381 0.000 1.005 275 T CB 1.698 70.806 68.868 0.400 0.000 1.136 275 T HN 0.804 nan 8.240 nan 0.000 0.498 276 M N 2.943 122.641 119.600 0.163 0.000 2.149 276 M HA 0.491 4.971 4.480 -0.001 0.000 0.342 276 M C -0.982 175.201 176.300 -0.195 0.000 1.068 276 M CA -0.892 54.227 55.300 -0.302 0.000 0.991 276 M CB 0.538 32.804 32.600 -0.556 0.000 1.596 276 M HN 0.733 nan 8.290 nan 0.000 0.439 277 L N 2.664 123.720 121.223 -0.278 0.000 2.817 277 L HA 0.436 4.775 4.340 -0.001 0.000 0.248 277 L C -0.031 176.745 176.870 -0.157 0.000 1.133 277 L CA -0.079 54.678 54.840 -0.139 0.000 0.935 277 L CB 0.346 42.353 42.059 -0.086 0.000 1.266 277 L HN 0.659 nan 8.230 nan 0.000 0.535 278 D N -1.052 119.204 120.400 -0.240 0.000 2.759 278 D HA 0.192 4.832 4.640 -0.001 0.000 0.321 278 D C 0.317 176.518 176.300 -0.165 0.000 1.267 278 D CA -0.481 53.420 54.000 -0.165 0.000 0.933 278 D CB 1.469 42.195 40.800 -0.124 0.000 1.431 278 D HN -0.271 nan 8.370 nan 0.000 0.504 279 K N -0.523 119.838 120.400 -0.065 0.000 2.152 279 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 279 K C 0.293 176.974 176.600 0.136 0.000 1.048 279 K CA 1.806 58.164 56.287 0.119 0.000 0.933 279 K CB 0.005 32.581 32.500 0.127 0.000 0.721 279 K HN 0.350 nan 8.250 nan 0.000 0.447 280 D N -0.679 119.730 120.400 0.015 0.000 2.636 280 D HA 0.080 4.720 4.640 -0.001 0.000 0.270 280 D C -0.615 175.693 176.300 0.015 0.000 1.430 280 D CA -0.321 53.730 54.000 0.085 0.000 0.796 280 D CB 0.071 40.955 40.800 0.140 0.000 1.117 280 D HN -0.109 nan 8.370 nan 0.000 0.480 281 K N 0.261 120.489 120.400 -0.287 0.000 2.270 281 K HA 0.599 4.919 4.320 -0.001 0.000 0.255 281 K C -1.163 175.097 176.600 -0.565 0.000 0.936 281 K CA -0.658 55.507 56.287 -0.204 0.000 0.809 281 K CB 1.814 34.245 32.500 -0.116 0.000 1.131 281 K HN -0.131 nan 8.250 nan 0.000 0.427 282 F N 1.543 121.511 119.950 0.030 0.000 2.588 282 F HA 0.446 4.972 4.527 -0.000 0.000 0.310 282 F C -0.793 175.082 175.800 0.126 0.000 1.082 282 F CA -1.154 56.878 58.000 0.052 0.000 0.929 282 F CB 1.472 40.486 39.000 0.023 0.000 1.254 282 F HN 0.221 nan 8.300 nan 0.000 0.455 283 L N 4.165 125.573 121.223 0.308 0.000 2.333 283 L HA 0.660 4.999 4.340 -0.001 0.000 0.280 283 L C -1.381 175.709 176.870 0.366 0.000 1.004 283 L CA -0.734 54.264 54.840 0.264 0.000 0.820 283 L CB 1.043 43.185 42.059 0.139 0.000 1.247 283 L HN 0.575 nan 8.230 nan 0.000 0.416 284 Y N 1.560 121.978 120.300 0.197 0.000 2.588 284 Y HA 0.743 5.292 4.550 -0.001 0.000 0.343 284 Y C -0.990 175.053 175.900 0.239 0.000 1.065 284 Y CA -1.143 57.115 58.100 0.263 0.000 1.038 284 Y CB 1.376 40.011 38.460 0.292 0.000 1.297 284 Y HN 0.560 nan 8.280 nan 0.000 0.467 285 S N 2.457 118.267 115.700 0.183 0.000 2.457 285 S HA 0.418 4.887 4.470 -0.001 0.000 0.289 285 S C -2.060 172.635 174.600 0.158 0.000 1.163 285 S CA -1.787 56.436 58.200 0.038 0.000 1.078 285 S CB 0.988 64.262 63.200 0.124 0.000 0.987 285 S HN 0.612 nan 8.310 nan 0.000 0.482 286 P HA 0.023 nan 4.420 nan 0.000 0.225 286 P C 1.150 178.533 177.300 0.138 0.000 1.148 286 P CA 0.746 63.965 63.100 0.199 0.000 0.779 286 P CB -0.002 31.762 31.700 0.106 0.000 0.780 287 I N -0.589 120.053 120.570 0.119 0.000 2.423 287 I HA -0.233 3.937 4.170 -0.001 0.000 0.254 287 I C 1.964 177.997 176.117 -0.140 0.000 1.151 287 I CA 1.293 62.639 61.300 0.076 0.000 1.421 287 I CB -0.432 37.679 38.000 0.185 0.000 1.079 287 I HN -0.056 nan 8.210 nan 0.000 0.431 288 A N 0.073 122.740 122.820 -0.254 0.000 2.251 288 A HA -0.022 4.298 4.320 -0.001 0.000 0.209 288 A C 1.740 178.903 177.584 -0.702 0.000 1.187 288 A CA 0.305 51.853 52.037 -0.814 0.000 0.823 288 A CB -0.420 17.778 19.000 -1.336 0.000 0.846 288 A HN 0.323 nan 8.150 nan 0.000 0.486 289 N N 1.512 120.094 118.700 -0.197 0.000 2.060 289 N HA -0.158 4.581 4.740 -0.001 0.000 0.195 289 N C 0.506 175.979 175.510 -0.062 0.000 1.028 289 N CA 1.819 54.875 53.050 0.011 0.000 0.861 289 N CB -0.225 38.324 38.487 0.104 0.000 1.029 289 N HN 0.438 nan 8.380 nan 0.000 0.428 290 D N -0.670 119.655 120.400 -0.125 0.000 2.340 290 D HA 0.075 4.715 4.640 -0.001 0.000 0.220 290 D C 1.381 177.569 176.300 -0.188 0.000 1.039 290 D CA 0.112 54.042 54.000 -0.117 0.000 0.866 290 D CB 0.453 41.207 40.800 -0.078 0.000 0.913 290 D HN 0.089 nan 8.370 nan 0.000 0.523 291 V N -0.096 119.628 119.914 -0.316 0.000 3.085 291 V HA 0.100 4.220 4.120 -0.001 0.000 0.245 291 V C 0.866 176.739 176.094 -0.370 0.000 1.114 291 V CA -0.046 62.034 62.300 -0.367 0.000 1.108 291 V CB -0.137 31.383 31.823 -0.505 0.000 0.798 291 V HN 0.045 nan 8.190 nan 0.000 0.471 292 F N 1.947 121.689 119.950 -0.346 0.000 2.623 292 F HA 0.148 4.674 4.527 -0.001 0.000 0.383 292 F C 0.601 175.918 175.800 -0.805 0.000 1.077 292 F CA 0.977 58.687 58.000 -0.484 0.000 1.268 292 F CB 0.178 38.978 39.000 -0.334 0.000 1.053 292 F HN 0.021 nan 8.300 nan 0.000 0.571 293 K N 4.088 123.962 120.400 -0.876 0.000 2.546 293 K HA 0.550 4.870 4.320 -0.001 0.000 0.264 293 K C -1.846 173.930 176.600 -1.374 0.000 0.937 293 K CA -0.680 54.908 56.287 -1.165 0.000 0.833 293 K CB 1.671 33.697 32.500 -0.791 0.000 1.378 293 K HN 0.458 nan 8.250 nan 0.000 0.432 294 F N 1.427 120.985 119.950 -0.654 0.000 2.577 294 F HA 0.627 5.153 4.527 -0.000 0.000 0.318 294 F C -0.500 174.938 175.800 -0.603 0.000 1.065 294 F CA -0.769 56.941 58.000 -0.483 0.000 0.929 294 F CB 1.586 40.424 39.000 -0.270 0.000 1.237 294 F HN 0.242 nan 8.300 nan 0.000 0.468 295 W N 0.895 122.265 121.300 0.117 0.000 3.032 295 W HA 0.348 5.007 4.660 -0.001 0.000 0.335 295 W C -1.335 175.164 176.519 -0.034 0.000 1.154 295 W CA -0.676 56.659 57.345 -0.017 0.000 1.204 295 W CB 2.235 31.634 29.460 -0.102 0.000 1.416 295 W HN 0.368 nan 8.180 nan 0.000 0.521 296 D N 1.050 121.519 120.400 0.114 0.000 2.248 296 D HA 0.380 5.019 4.640 -0.001 0.000 0.246 296 D C -1.308 174.941 176.300 -0.086 0.000 1.027 296 D CA -0.420 53.617 54.000 0.062 0.000 0.853 296 D CB 2.334 43.151 40.800 0.028 0.000 1.243 296 D HN 0.137 nan 8.370 nan 0.000 0.462 297 Y N 0.513 120.846 120.300 0.054 0.000 2.341 297 Y HA 0.157 4.707 4.550 -0.000 0.000 0.338 297 Y C 0.240 176.154 175.900 0.024 0.000 0.965 297 Y CA -0.911 57.209 58.100 0.033 0.000 1.108 297 Y CB 1.510 39.981 38.460 0.018 0.000 1.180 297 Y HN 0.135 nan 8.280 nan 0.000 0.458 298 D N 4.159 124.651 120.400 0.153 0.000 2.347 298 D HA 0.199 4.839 4.640 -0.001 0.000 0.235 298 D C 0.164 176.523 176.300 0.099 0.000 1.149 298 D CA 0.039 54.097 54.000 0.097 0.000 0.850 298 D CB 0.948 41.782 40.800 0.056 0.000 1.061 298 D HN 0.659 nan 8.370 nan 0.000 0.487 299 L N 2.978 124.254 121.223 0.089 0.000 2.611 299 L HA 0.090 4.430 4.340 -0.001 0.000 0.229 299 L C 1.404 178.304 176.870 0.050 0.000 1.137 299 L CA -0.131 54.751 54.840 0.069 0.000 0.901 299 L CB 0.362 42.462 42.059 0.069 0.000 1.098 299 L HN 0.283 nan 8.230 nan 0.000 0.456 300 V N -1.001 118.940 119.914 0.046 0.000 2.840 300 V HA 0.103 4.223 4.120 -0.001 0.000 0.234 300 V C 1.070 177.180 176.094 0.027 0.000 1.159 300 V CA 0.583 62.903 62.300 0.032 0.000 1.194 300 V CB 0.210 32.049 31.823 0.027 0.000 0.971 300 V HN 0.410 nan 8.190 nan 0.000 0.494 301 N N 0.591 119.308 118.700 0.028 0.000 2.338 301 N HA 0.191 4.931 4.740 -0.001 0.000 0.251 301 N C 1.005 176.530 175.510 0.026 0.000 1.199 301 N CA 0.662 53.725 53.050 0.022 0.000 0.879 301 N CB 1.262 39.758 38.487 0.016 0.000 1.159 301 N HN 0.464 nan 8.380 nan 0.000 0.514 302 G N -0.188 108.633 108.800 0.036 0.000 3.337 302 G HA2 0.443 4.403 3.960 -0.001 0.000 0.246 302 G HA3 0.443 4.403 3.960 -0.001 0.000 0.246 302 G C 0.841 175.764 174.900 0.038 0.000 1.131 302 G CA 0.166 45.290 45.100 0.039 0.000 0.773 302 G HN 0.418 nan 8.290 nan 0.000 0.544 303 G N -0.822 107.997 108.800 0.032 0.000 2.741 303 G HA2 0.197 4.157 3.960 -0.001 0.000 0.222 303 G HA3 0.197 4.157 3.960 -0.001 0.000 0.222 303 G C 1.073 175.993 174.900 0.033 0.000 1.364 303 G CA -0.072 45.045 45.100 0.028 0.000 0.866 303 G HN 1.109 nan 8.290 nan 0.000 0.555 304 A N -0.827 122.010 122.820 0.028 0.000 2.066 304 A HA 0.337 4.657 4.320 -0.001 0.000 0.218 304 A C 1.229 178.834 177.584 0.035 0.000 1.157 304 A CA 2.100 54.153 52.037 0.028 0.000 0.670 304 A CB -0.104 18.909 19.000 0.022 0.000 0.804 304 A HN 0.655 nan 8.150 nan 0.000 0.453 305 E N 0.803 121.028 120.200 0.041 0.000 3.568 305 E HA 0.189 4.538 4.350 -0.001 0.000 0.213 305 E C -2.792 173.853 176.600 0.076 0.000 1.197 305 E CA -2.047 54.385 56.400 0.053 0.000 1.126 305 E CB 0.838 30.562 29.700 0.040 0.000 1.285 305 E HN 0.348 nan 8.360 nan 0.000 0.418 306 P HA -0.071 nan 4.420 nan 0.000 0.265 306 P C -0.317 177.103 177.300 0.200 0.000 1.193 306 P CA 0.250 63.437 63.100 0.145 0.000 0.765 306 P CB 0.865 32.678 31.700 0.188 0.000 0.823 307 Q N 3.213 123.055 119.800 0.070 0.000 2.226 307 Q HA 0.409 4.749 4.340 -0.001 0.000 0.256 307 Q C -2.166 173.633 176.000 -0.335 0.000 0.962 307 Q CA -2.187 53.601 55.803 -0.025 0.000 0.887 307 Q CB 0.824 29.545 28.738 -0.029 0.000 1.282 307 Q HN 0.393 nan 8.270 nan 0.000 0.449 308 P HA 0.107 nan 4.420 nan 0.000 0.276 308 P C -0.668 176.489 177.300 -0.238 0.000 1.243 308 P CA -0.052 62.548 63.100 -0.833 0.000 0.768 308 P CB 0.616 31.858 31.700 -0.763 0.000 0.856 309 V N 4.308 124.143 119.914 -0.132 0.000 2.384 309 V HA 0.165 4.284 4.120 -0.001 0.000 0.287 309 V C 0.741 176.895 176.094 0.100 0.000 1.020 309 V CA -0.735 61.573 62.300 0.014 0.000 0.850 309 V CB 1.035 32.840 31.823 -0.031 0.000 0.987 309 V HN 0.505 nan 8.190 nan 0.000 0.436 310 E N 3.660 123.927 120.200 0.111 0.000 2.529 310 E HA -0.041 4.309 4.350 -0.001 0.000 0.259 310 E C -0.072 176.480 176.600 -0.081 0.000 0.966 310 E CA 0.262 56.616 56.400 -0.077 0.000 0.937 310 E CB 0.386 30.027 29.700 -0.098 0.000 0.923 310 E HN 0.541 nan 8.360 nan 0.000 0.468 311 N N 2.081 120.711 118.700 -0.117 0.000 2.524 311 N HA 0.157 4.897 4.740 -0.001 0.000 0.261 311 N C -0.047 175.450 175.510 -0.021 0.000 0.998 311 N CA -0.272 52.753 53.050 -0.042 0.000 0.915 311 N CB 1.579 40.064 38.487 -0.003 0.000 1.187 311 N HN 0.555 nan 8.380 nan 0.000 0.507 312 G N 3.011 111.788 108.800 -0.038 0.000 3.181 312 G HA2 0.122 4.082 3.960 -0.001 0.000 0.219 312 G HA3 0.122 4.082 3.960 -0.001 0.000 0.219 312 G C 0.779 175.683 174.900 0.007 0.000 1.182 312 G CA -0.069 45.011 45.100 -0.035 0.000 0.791 312 G HN 0.481 nan 8.290 nan 0.000 0.537 313 L N 1.486 122.722 121.223 0.021 0.000 2.467 313 L HA 0.231 4.571 4.340 -0.001 0.000 0.270 313 L C -1.463 175.451 176.870 0.074 0.000 1.205 313 L CA -1.603 53.230 54.840 -0.010 0.000 0.828 313 L CB 0.724 42.721 42.059 -0.103 0.000 1.101 313 L HN 0.019 nan 8.230 nan 0.000 0.479 314 P HA 0.002 nan 4.420 nan 0.000 0.274 314 P C 0.570 177.859 177.300 -0.018 0.000 1.246 314 P CA -0.564 62.569 63.100 0.055 0.000 0.795 314 P CB 0.887 32.577 31.700 -0.016 0.000 1.006 315 L N 1.302 122.531 121.223 0.010 0.000 2.021 315 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 315 L C 2.457 179.088 176.870 -0.397 0.000 1.074 315 L CA 2.139 56.820 54.840 -0.264 0.000 0.760 315 L CB -1.274 40.615 42.059 -0.283 0.000 0.889 315 L HN 0.540 nan 8.230 nan 0.000 0.433 316 E N -1.118 118.914 120.200 -0.279 0.000 2.058 316 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 316 E C 2.057 178.507 176.600 -0.251 0.000 0.997 316 E CA 1.266 57.511 56.400 -0.258 0.000 0.801 316 E CB -0.521 29.081 29.700 -0.162 0.000 0.746 316 E HN 0.639 nan 8.360 nan 0.000 0.450 317 G N 1.176 109.848 108.800 -0.213 0.000 2.408 317 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 317 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 317 G C 1.531 176.273 174.900 -0.263 0.000 1.150 317 G CA 0.702 45.688 45.100 -0.191 0.000 0.776 317 G HN 0.318 nan 8.290 nan 0.000 0.542 318 L N 0.262 121.246 121.223 -0.398 0.000 2.017 318 L HA 0.090 4.430 4.340 -0.001 0.000 0.208 318 L C 2.685 179.270 176.870 -0.475 0.000 1.073 318 L CA 1.364 55.875 54.840 -0.549 0.000 0.745 318 L CB -0.249 41.135 42.059 -1.126 0.000 0.894 318 L HN 0.178 nan 8.230 nan 0.000 0.432 319 L N -0.672 120.244 121.223 -0.512 0.000 2.083 319 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 319 L C 2.690 179.401 176.870 -0.264 0.000 1.083 319 L CA 1.636 56.199 54.840 -0.461 0.000 0.752 319 L CB -0.635 40.965 42.059 -0.764 0.000 0.899 319 L HN 0.475 nan 8.230 nan 0.000 0.433 320 Q N 0.201 119.865 119.800 -0.226 0.000 2.170 320 Q HA -0.214 4.126 4.340 -0.001 0.000 0.203 320 Q C 2.234 178.167 176.000 -0.112 0.000 0.976 320 Q CA 1.891 57.617 55.803 -0.128 0.000 0.858 320 Q CB 0.003 28.674 28.738 -0.111 0.000 0.907 320 Q HN 0.543 nan 8.270 nan 0.000 0.433 321 S N -0.946 114.666 115.700 -0.146 0.000 2.515 321 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 321 S C 1.627 176.166 174.600 -0.102 0.000 0.987 321 S CA 0.624 58.752 58.200 -0.120 0.000 0.936 321 S CB -0.168 62.950 63.200 -0.138 0.000 0.766 321 S HN 0.473 nan 8.310 nan 0.000 0.528 322 I N 1.203 121.714 120.570 -0.100 0.000 2.729 322 I HA 0.162 4.332 4.170 -0.001 0.000 0.256 322 I C 2.206 178.294 176.117 -0.048 0.000 1.115 322 I CA 0.763 62.032 61.300 -0.053 0.000 1.446 322 I CB -0.115 37.888 38.000 0.005 0.000 1.176 322 I HN 0.335 nan 8.210 nan 0.000 0.446 323 I N -2.175 118.379 120.570 -0.027 0.000 3.728 323 I HA 0.192 4.362 4.170 -0.001 0.000 0.307 323 I C -0.009 176.069 176.117 -0.065 0.000 1.276 323 I CA 0.159 61.421 61.300 -0.063 0.000 1.285 323 I CB -0.115 37.916 38.000 0.051 0.000 1.038 323 I HN 0.200 nan 8.210 nan 0.000 0.445 324 N N 2.894 121.562 118.700 -0.053 0.000 2.754 324 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 324 N C -0.628 174.873 175.510 -0.016 0.000 1.093 324 N CA 1.580 54.605 53.050 -0.042 0.000 0.699 324 N CB -1.276 37.180 38.487 -0.052 0.000 1.016 324 N HN 0.842 nan 8.380 nan 0.000 0.552 325 K N -2.113 118.286 120.400 -0.002 0.000 2.642 325 K HA 0.347 4.667 4.320 -0.001 0.000 0.290 325 K C -0.858 175.753 176.600 0.018 0.000 1.006 325 K CA -1.075 55.222 56.287 0.016 0.000 0.869 325 K CB 1.737 34.262 32.500 0.042 0.000 1.499 325 K HN -0.058 nan 8.250 nan 0.000 0.403 326 K N 2.338 122.749 120.400 0.018 0.000 2.416 326 K HA 0.171 4.490 4.320 -0.001 0.000 0.283 326 K C -2.017 174.612 176.600 0.049 0.000 1.037 326 K CA -1.249 55.044 56.287 0.011 0.000 0.995 326 K CB 0.468 32.973 32.500 0.008 0.000 0.938 326 K HN 0.410 nan 8.250 nan 0.000 0.475 327 P HA 0.102 nan 4.420 nan 0.000 0.279 327 P C -0.866 176.510 177.300 0.126 0.000 1.252 327 P CA -0.544 62.638 63.100 0.136 0.000 0.811 327 P CB 1.186 32.875 31.700 -0.017 0.000 1.035 328 V N 3.301 123.342 119.914 0.211 0.000 2.370 328 V HA 0.270 4.390 4.120 -0.001 0.000 0.279 328 V C 0.462 176.690 176.094 0.223 0.000 1.029 328 V CA -0.527 61.865 62.300 0.154 0.000 0.870 328 V CB 0.957 32.848 31.823 0.114 0.000 0.984 328 V HN 0.385 nan 8.190 nan 0.000 0.451 329 L N 6.528 127.854 121.223 0.173 0.000 2.280 329 L HA 0.579 4.919 4.340 -0.001 0.000 0.287 329 L C -0.563 176.511 176.870 0.341 0.000 1.023 329 L CA -0.251 54.734 54.840 0.243 0.000 0.819 329 L CB 1.472 43.547 42.059 0.028 0.000 1.212 329 L HN 0.508 nan 8.230 nan 0.000 0.420 330 I N 6.119 126.898 120.570 0.349 0.000 2.339 330 I HA 0.368 4.538 4.170 -0.001 0.000 0.290 330 I C -2.128 174.050 176.117 0.102 0.000 0.994 330 I CA -1.847 59.572 61.300 0.198 0.000 1.191 330 I CB 1.741 39.799 38.000 0.098 0.000 1.343 330 I HN 0.339 nan 8.210 nan 0.000 0.458 331 P HA 0.237 nan 4.420 nan 0.000 0.286 331 P C -0.378 176.795 177.300 -0.212 0.000 1.261 331 P CA -0.510 62.346 63.100 -0.406 0.000 0.821 331 P CB 1.363 32.895 31.700 -0.280 0.000 1.013 332 I N 2.015 122.443 120.570 -0.237 0.000 2.826 332 I HA -0.120 4.050 4.170 -0.001 0.000 0.295 332 I C 1.701 177.790 176.117 -0.046 0.000 1.213 332 I CA 1.262 62.510 61.300 -0.086 0.000 1.436 332 I CB -1.093 36.869 38.000 -0.064 0.000 1.348 332 I HN 0.785 nan 8.210 nan 0.000 0.570 333 A N 4.303 127.119 122.820 -0.007 0.000 3.396 333 A HA -0.095 4.224 4.320 -0.001 0.000 0.267 333 A C 1.005 178.590 177.584 0.002 0.000 1.139 333 A CA 1.540 53.582 52.037 0.008 0.000 1.115 333 A CB -1.997 17.014 19.000 0.019 0.000 1.133 333 A HN 2.376 nan 8.150 nan 0.000 0.920 334 G N -2.046 106.748 108.800 -0.011 0.000 2.781 334 G HA2 0.273 4.233 3.960 -0.001 0.000 0.683 334 G HA3 0.273 4.233 3.960 -0.001 0.000 0.683 334 G C -0.625 174.281 174.900 0.008 0.000 1.390 334 G CA 0.546 45.646 45.100 -0.000 0.000 0.850 334 G HN 1.689 nan 8.290 nan 0.000 0.557 335 E N 0.294 120.506 120.200 0.020 0.000 2.413 335 E HA 0.468 4.817 4.350 -0.001 0.000 0.263 335 E C 1.482 178.097 176.600 0.025 0.000 1.015 335 E CA 1.825 58.242 56.400 0.029 0.000 0.916 335 E CB 0.412 30.133 29.700 0.035 0.000 0.947 335 E HN 2.273 nan 8.360 nan 0.000 0.440 336 G N 2.208 111.025 108.800 0.028 0.000 2.179 336 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 336 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 336 G C 0.463 175.377 174.900 0.023 0.000 0.977 336 G CA 0.179 45.294 45.100 0.025 0.000 0.641 336 G HN 0.867 nan 8.290 nan 0.000 0.533 337 A N 0.441 123.274 122.820 0.022 0.000 2.466 337 A HA 0.646 4.966 4.320 -0.001 0.000 0.238 337 A C 1.174 178.774 177.584 0.027 0.000 1.074 337 A CA 1.069 53.120 52.037 0.023 0.000 0.774 337 A CB 0.223 19.235 19.000 0.020 0.000 1.015 337 A HN 2.020 nan 8.150 nan 0.000 0.498 338 S N 0.674 116.391 115.700 0.028 0.000 2.624 338 S HA 0.210 4.680 4.470 -0.001 0.000 0.263 338 S C 0.863 175.486 174.600 0.037 0.000 1.287 338 S CA 0.224 58.442 58.200 0.031 0.000 0.990 338 S CB 0.893 64.110 63.200 0.029 0.000 0.950 338 S HN 0.757 nan 8.310 nan 0.000 0.561 339 Q N 0.514 120.339 119.800 0.041 0.000 2.119 339 Q HA 0.006 4.346 4.340 -0.001 0.000 0.201 339 Q C 1.960 177.993 176.000 0.055 0.000 0.972 339 Q CA 1.884 57.718 55.803 0.051 0.000 0.847 339 Q CB -0.564 28.205 28.738 0.052 0.000 0.903 339 Q HN 0.856 nan 8.270 nan 0.000 0.433 340 M N -0.366 119.262 119.600 0.046 0.000 2.108 340 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 340 M C 1.901 178.235 176.300 0.056 0.000 1.066 340 M CA 1.859 57.188 55.300 0.047 0.000 1.107 340 M CB -0.289 32.333 32.600 0.036 0.000 1.356 340 M HN 0.243 nan 8.290 nan 0.000 0.406 341 E N 0.544 120.774 120.200 0.050 0.000 2.077 341 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 341 E C 1.883 178.521 176.600 0.062 0.000 0.989 341 E CA 1.249 57.681 56.400 0.053 0.000 0.800 341 E CB -0.175 29.549 29.700 0.040 0.000 0.746 341 E HN 0.502 nan 8.360 nan 0.000 0.452 342 I N 1.134 121.737 120.570 0.055 0.000 2.252 342 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 342 I C 2.173 178.336 176.117 0.077 0.000 1.102 342 I CA 1.177 62.508 61.300 0.052 0.000 1.385 342 I CB -0.193 37.833 38.000 0.044 0.000 1.064 342 I HN 0.098 nan 8.210 nan 0.000 0.414 343 E N 0.602 120.859 120.200 0.096 0.000 2.077 343 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 343 E C 2.363 179.043 176.600 0.133 0.000 0.989 343 E CA 1.057 57.533 56.400 0.127 0.000 0.800 343 E CB -0.066 29.704 29.700 0.117 0.000 0.746 343 E HN 0.418 nan 8.360 nan 0.000 0.452 344 R N 0.822 121.396 120.500 0.125 0.000 2.066 344 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 344 R C 2.234 178.696 176.300 0.269 0.000 1.131 344 R CA 1.288 57.500 56.100 0.187 0.000 0.955 344 R CB -0.074 30.321 30.300 0.158 0.000 0.851 344 R HN 0.192 nan 8.270 nan 0.000 0.432 345 E N -0.450 119.858 120.200 0.180 0.000 2.158 345 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 345 E C 1.784 178.456 176.600 0.120 0.000 0.982 345 E CA 1.185 57.690 56.400 0.175 0.000 0.823 345 E CB 0.110 29.878 29.700 0.113 0.000 0.766 345 E HN 0.299 nan 8.360 nan 0.000 0.468 346 T N 0.016 114.604 114.554 0.056 0.000 2.777 346 T HA -0.186 4.164 4.350 -0.001 0.000 0.266 346 T C 1.699 176.332 174.700 -0.112 0.000 1.040 346 T CA 1.595 63.652 62.100 -0.072 0.000 1.141 346 T CB -0.368 68.434 68.868 -0.111 0.000 0.868 346 T HN 0.312 nan 8.240 nan 0.000 0.444 347 H N 0.388 119.393 119.070 -0.108 0.000 2.353 347 H HA -0.038 4.517 4.556 -0.001 0.000 0.298 347 H C 0.742 175.849 175.328 -0.368 0.000 1.103 347 H CA 1.442 57.348 56.048 -0.236 0.000 1.293 347 H CB -0.416 29.183 29.762 -0.271 0.000 1.372 347 H HN 0.370 nan 8.280 nan 0.000 0.501 348 F N 1.611 121.588 119.950 0.044 0.000 2.811 348 F HA 0.092 4.619 4.527 -0.001 0.000 0.292 348 F C 0.268 176.049 175.800 -0.032 0.000 1.240 348 F CA 0.139 58.145 58.000 0.010 0.000 1.422 348 F CB -0.112 38.937 39.000 0.082 0.000 1.045 348 F HN 0.173 nan 8.300 nan 0.000 0.512 349 D N -0.054 120.307 120.400 -0.066 0.000 2.708 349 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 349 D C 1.679 177.934 176.300 -0.075 0.000 1.146 349 D CA 0.785 54.712 54.000 -0.121 0.000 0.662 349 D CB -1.008 39.721 40.800 -0.118 0.000 1.059 349 D HN 0.589 nan 8.370 nan 0.000 0.428 350 G N 0.148 108.946 108.800 -0.003 0.000 2.535 350 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 350 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 350 G C 1.571 176.573 174.900 0.170 0.000 1.122 350 G CA 1.456 46.609 45.100 0.088 0.000 0.769 350 G HN 0.505 nan 8.290 nan 0.000 0.549 351 T N -2.836 111.764 114.554 0.075 0.000 3.081 351 T HA 0.110 4.460 4.350 -0.001 0.000 0.250 351 T C 1.308 176.142 174.700 0.223 0.000 1.100 351 T CA 0.009 62.217 62.100 0.180 0.000 1.038 351 T CB -0.034 68.914 68.868 0.133 0.000 0.962 351 T HN 0.233 nan 8.240 nan 0.000 0.516 352 N N 0.908 119.630 118.700 0.037 0.000 3.091 352 N HA 0.080 4.819 4.740 -0.001 0.000 0.301 352 N C -1.177 174.242 175.510 -0.151 0.000 1.325 352 N CA -0.257 52.766 53.050 -0.045 0.000 1.143 352 N CB -0.101 38.305 38.487 -0.135 0.000 1.450 352 N HN 0.381 nan 8.380 nan 0.000 0.542 353 Y N 0.377 120.674 120.300 -0.006 0.000 2.307 353 Y HA 0.235 4.784 4.550 -0.001 0.000 0.324 353 Y C 0.382 176.298 175.900 0.026 0.000 1.238 353 Y CA -0.649 57.449 58.100 -0.005 0.000 1.280 353 Y CB 0.934 39.401 38.460 0.013 0.000 1.248 353 Y HN 0.122 nan 8.280 nan 0.000 0.508 354 L N 3.031 124.353 121.223 0.164 0.000 2.264 354 L HA 0.701 5.041 4.340 -0.001 0.000 0.289 354 L C -0.263 176.697 176.870 0.150 0.000 1.044 354 L CA -0.607 54.318 54.840 0.142 0.000 0.807 354 L CB 0.263 42.421 42.059 0.165 0.000 1.192 354 L HN 0.659 nan 8.230 nan 0.000 0.425 355 A N 5.765 128.649 122.820 0.107 0.000 2.320 355 A HA 0.440 4.759 4.320 -0.001 0.000 0.287 355 A C 0.859 178.476 177.584 0.056 0.000 1.181 355 A CA -0.235 51.844 52.037 0.071 0.000 0.831 355 A CB -0.069 18.951 19.000 0.033 0.000 1.102 355 A HN 0.962 nan 8.150 nan 0.000 0.513 356 I N -0.091 120.506 120.570 0.046 0.000 3.941 356 I HA 0.335 4.505 4.170 -0.001 0.000 0.321 356 I C 0.620 176.745 176.117 0.013 0.000 1.284 356 I CA -0.247 61.071 61.300 0.030 0.000 1.226 356 I CB -0.168 37.846 38.000 0.024 0.000 1.045 356 I HN 0.739 nan 8.210 nan 0.000 0.420 357 R N -0.276 120.224 120.500 0.001 0.000 2.741 357 R HA 0.495 4.834 4.340 -0.001 0.000 0.276 357 R C -3.276 173.000 176.300 -0.041 0.000 1.028 357 R CA -1.668 54.419 56.100 -0.022 0.000 0.865 357 R CB -0.306 29.981 30.300 -0.022 0.000 1.268 357 R HN -0.324 nan 8.270 nan 0.000 0.475 358 P HA 0.064 nan 4.420 nan 0.000 0.261 358 P C 0.407 177.667 177.300 -0.066 0.000 1.203 358 P CA 1.828 64.874 63.100 -0.090 0.000 0.767 358 P CB 0.522 32.142 31.700 -0.133 0.000 0.785 359 G N 1.868 110.629 108.800 -0.065 0.000 2.160 359 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.251 359 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.251 359 G C -0.106 174.772 174.900 -0.036 0.000 1.008 359 G CA -0.161 44.905 45.100 -0.056 0.000 0.724 359 G HN 0.518 nan 8.290 nan 0.000 0.514 360 V N 0.313 120.215 119.914 -0.020 0.000 2.569 360 V HA 0.732 4.852 4.120 -0.001 0.000 0.301 360 V C 0.300 176.413 176.094 0.032 0.000 1.044 360 V CA -0.289 62.013 62.300 0.003 0.000 0.874 360 V CB 1.840 33.666 31.823 0.006 0.000 1.002 360 V HN 1.207 nan 8.190 nan 0.000 0.424 361 V N 3.108 123.056 119.914 0.058 0.000 3.040 361 V HA 0.761 4.881 4.120 -0.001 0.000 0.312 361 V C -0.801 175.424 176.094 0.217 0.000 1.115 361 V CA -0.824 61.557 62.300 0.135 0.000 0.998 361 V CB 2.397 34.299 31.823 0.132 0.000 1.042 361 V HN 0.649 nan 8.190 nan 0.000 0.433 362 I N 1.835 122.573 120.570 0.281 0.000 2.569 362 I HA 0.926 5.096 4.170 -0.001 0.000 0.296 362 I C 0.491 176.784 176.117 0.293 0.000 1.028 362 I CA -0.249 61.245 61.300 0.322 0.000 1.082 362 I CB 2.054 40.251 38.000 0.328 0.000 1.264 362 I HN 1.133 nan 8.210 nan 0.000 0.429 363 G N 3.622 112.548 108.800 0.211 0.000 2.523 363 G HA2 0.370 4.329 3.960 -0.001 0.000 0.291 363 G HA3 0.370 4.329 3.960 -0.001 0.000 0.291 363 G C -1.639 173.045 174.900 -0.361 0.000 1.450 363 G CA -0.683 44.207 45.100 -0.350 0.000 0.790 363 G HN 0.409 nan 8.290 nan 0.000 0.496 364 Y N 0.977 120.925 120.300 -0.587 0.000 2.597 364 Y HA 0.145 4.695 4.550 -0.001 0.000 0.336 364 Y C 2.271 177.927 175.900 -0.407 0.000 1.216 364 Y CA 0.241 57.922 58.100 -0.699 0.000 1.463 364 Y CB 1.211 39.356 38.460 -0.524 0.000 1.303 364 Y HN 0.623 nan 8.280 nan 0.000 0.576 365 S N 2.488 118.014 115.700 -0.290 0.000 2.447 365 S HA -0.222 4.247 4.470 -0.001 0.000 0.233 365 S C 1.757 176.246 174.600 -0.184 0.000 1.006 365 S CA 1.014 59.060 58.200 -0.257 0.000 0.957 365 S CB -0.350 62.529 63.200 -0.536 0.000 0.773 365 S HN 0.826 nan 8.310 nan 0.000 0.507 366 R N 1.709 122.089 120.500 -0.200 0.000 2.152 366 R HA 0.046 4.385 4.340 -0.001 0.000 0.232 366 R C 0.083 176.330 176.300 -0.089 0.000 1.117 366 R CA 1.267 57.259 56.100 -0.180 0.000 0.981 366 R CB -0.799 29.321 30.300 -0.300 0.000 0.870 366 R HN 0.268 nan 8.270 nan 0.000 0.451 367 N N 2.725 121.418 118.700 -0.012 0.000 3.124 367 N HA -0.032 4.708 4.740 -0.001 0.000 0.284 367 N C 0.421 175.964 175.510 0.056 0.000 1.209 367 N CA 0.209 53.291 53.050 0.053 0.000 1.149 367 N CB 0.893 39.453 38.487 0.121 0.000 1.434 367 N HN 0.564 nan 8.380 nan 0.000 0.529 368 E N 0.670 120.880 120.200 0.017 0.000 2.110 368 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 368 E C 0.822 177.437 176.600 0.025 0.000 0.988 368 E CA 1.028 57.438 56.400 0.016 0.000 0.804 368 E CB 0.032 29.732 29.700 0.000 0.000 0.745 368 E HN 0.282 nan 8.360 nan 0.000 0.458 369 K N 0.379 120.796 120.400 0.028 0.000 2.155 369 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 369 K C 2.210 178.823 176.600 0.022 0.000 1.052 369 K CA 1.576 57.877 56.287 0.023 0.000 0.948 369 K CB -0.038 32.476 32.500 0.024 0.000 0.728 369 K HN 0.111 nan 8.250 nan 0.000 0.448 370 T N 1.533 116.113 114.554 0.042 0.000 2.821 370 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 370 T C 1.539 176.234 174.700 -0.008 0.000 1.046 370 T CA 1.023 63.143 62.100 0.033 0.000 1.139 370 T CB -0.168 68.762 68.868 0.105 0.000 0.871 370 T HN 0.176 nan 8.240 nan 0.000 0.454 371 N N 1.609 120.329 118.700 0.034 0.000 2.166 371 N HA -0.008 4.732 4.740 -0.001 0.000 0.186 371 N C 2.099 177.595 175.510 -0.022 0.000 1.019 371 N CA 1.292 54.344 53.050 0.003 0.000 0.856 371 N CB -0.510 38.010 38.487 0.055 0.000 0.993 371 N HN 0.428 nan 8.380 nan 0.000 0.426 372 A N 0.875 123.692 122.820 -0.005 0.000 1.930 372 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 372 A C 2.355 179.928 177.584 -0.017 0.000 1.175 372 A CA 1.756 53.789 52.037 -0.007 0.000 0.627 372 A CB -0.715 18.286 19.000 0.003 0.000 0.815 372 A HN 0.306 nan 8.150 nan 0.000 0.443 373 A N -0.212 122.596 122.820 -0.021 0.000 1.902 373 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 373 A C 2.161 179.720 177.584 -0.042 0.000 1.181 373 A CA 1.433 53.456 52.037 -0.022 0.000 0.623 373 A CB -0.579 18.410 19.000 -0.019 0.000 0.818 373 A HN 0.464 nan 8.150 nan 0.000 0.443 374 L N -0.636 120.537 121.223 -0.084 0.000 2.017 374 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 374 L C 2.680 179.506 176.870 -0.073 0.000 1.073 374 L CA 1.408 56.178 54.840 -0.116 0.000 0.745 374 L CB -0.578 41.343 42.059 -0.230 0.000 0.894 374 L HN 0.333 nan 8.230 nan 0.000 0.432 375 E N 0.229 120.395 120.200 -0.056 0.000 2.118 375 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 375 E C 2.243 178.831 176.600 -0.020 0.000 0.992 375 E CA 1.433 57.814 56.400 -0.032 0.000 0.804 375 E CB -0.174 29.515 29.700 -0.018 0.000 0.741 375 E HN 0.491 nan 8.360 nan 0.000 0.458 376 A N 0.890 123.701 122.820 -0.016 0.000 2.067 376 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 376 A C 2.168 179.750 177.584 -0.004 0.000 1.158 376 A CA 1.415 53.448 52.037 -0.005 0.000 0.661 376 A CB -0.146 18.854 19.000 -0.000 0.000 0.801 376 A HN 0.207 nan 8.150 nan 0.000 0.452 377 A N -1.747 121.067 122.820 -0.010 0.000 2.251 377 A HA 0.440 4.760 4.320 -0.001 0.000 0.209 377 A C 1.580 179.157 177.584 -0.011 0.000 1.187 377 A CA 1.017 53.052 52.037 -0.004 0.000 0.823 377 A CB -0.782 18.215 19.000 -0.004 0.000 0.846 377 A HN 1.802 nan 8.150 nan 0.000 0.486 378 G N -0.749 108.042 108.800 -0.016 0.000 2.132 378 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.228 378 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.228 378 G C -0.066 174.817 174.900 -0.028 0.000 1.000 378 G CA 0.194 45.284 45.100 -0.017 0.000 0.693 378 G HN 0.437 nan 8.290 nan 0.000 0.515 379 I N 0.589 121.134 120.570 -0.041 0.000 2.354 379 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 379 I C 0.674 176.764 176.117 -0.046 0.000 0.989 379 I CA -0.832 60.435 61.300 -0.054 0.000 1.188 379 I CB 1.635 39.581 38.000 -0.089 0.000 1.342 379 I HN 0.041 nan 8.210 nan 0.000 0.457 380 K N 6.058 126.442 120.400 -0.028 0.000 2.339 380 K HA 0.359 4.679 4.320 -0.001 0.000 0.286 380 K C -1.105 175.495 176.600 -0.000 0.000 1.050 380 K CA -0.283 55.998 56.287 -0.009 0.000 0.956 380 K CB 0.844 33.345 32.500 0.002 0.000 0.990 380 K HN 0.381 nan 8.250 nan 0.000 0.475 381 V N 6.660 126.581 119.914 0.012 0.000 2.435 381 V HA 0.277 4.397 4.120 -0.001 0.000 0.290 381 V C -0.066 176.082 176.094 0.090 0.000 1.030 381 V CA -0.802 61.529 62.300 0.051 0.000 0.881 381 V CB 1.383 33.227 31.823 0.034 0.000 0.983 381 V HN 0.685 nan 8.190 nan 0.000 0.445 382 L N 7.882 129.187 121.223 0.137 0.000 2.371 382 L HA 0.404 4.744 4.340 -0.001 0.000 0.262 382 L C -2.219 174.784 176.870 0.222 0.000 1.054 382 L CA -1.436 53.493 54.840 0.149 0.000 0.924 382 L CB 1.389 43.528 42.059 0.133 0.000 1.295 382 L HN 0.447 nan 8.230 nan 0.000 0.441 383 P HA 0.296 nan 4.420 nan 0.000 0.277 383 P C -1.027 176.424 177.300 0.252 0.000 1.240 383 P CA -0.166 63.035 63.100 0.168 0.000 0.798 383 P CB 1.194 32.927 31.700 0.056 0.000 0.979 384 F N -1.526 118.458 119.950 0.057 0.000 2.613 384 F HA 0.473 5.000 4.527 -0.000 0.000 0.310 384 F C -0.430 175.370 175.800 -0.001 0.000 1.085 384 F CA -1.213 56.839 58.000 0.087 0.000 0.945 384 F CB 1.004 40.099 39.000 0.158 0.000 1.298 384 F HN 0.225 nan 8.300 nan 0.000 0.455 385 H N 1.276 120.389 119.070 0.071 0.000 2.819 385 H HA 0.383 4.939 4.556 -0.001 0.000 0.303 385 H C 0.205 175.467 175.328 -0.111 0.000 1.058 385 H CA 0.593 56.595 56.048 -0.077 0.000 1.471 385 H CB 1.410 31.175 29.762 0.004 0.000 1.480 385 H HN 1.007 nan 8.280 nan 0.000 0.517 386 G N 3.465 112.039 108.800 -0.376 0.000 4.867 386 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.258 386 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.258 386 G C 0.773 175.266 174.900 -0.679 0.000 0.999 386 G CA -0.385 44.452 45.100 -0.439 0.000 0.797 386 G HN 0.431 nan 8.290 nan 0.000 0.505 387 N N 0.606 119.066 118.700 -0.400 0.000 2.104 387 N HA -0.119 4.620 4.740 -0.001 0.000 0.190 387 N C 2.128 177.517 175.510 -0.202 0.000 1.024 387 N CA 0.985 53.826 53.050 -0.348 0.000 0.853 387 N CB 0.127 38.484 38.487 -0.216 0.000 1.008 387 N HN 0.250 nan 8.380 nan 0.000 0.424 388 Q N 0.780 120.513 119.800 -0.112 0.000 2.046 388 Q HA 0.060 4.400 4.340 -0.001 0.000 0.200 388 Q C 2.480 178.497 176.000 0.028 0.000 0.975 388 Q CA 0.616 56.404 55.803 -0.024 0.000 0.836 388 Q CB -0.618 28.105 28.738 -0.025 0.000 0.896 388 Q HN 0.413 nan 8.270 nan 0.000 0.428 389 L N 1.246 122.465 121.223 -0.008 0.000 2.079 389 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 389 L C 2.532 179.600 176.870 0.330 0.000 1.081 389 L CA 1.536 56.468 54.840 0.155 0.000 0.752 389 L CB -0.746 41.451 42.059 0.230 0.000 0.896 389 L HN 0.259 nan 8.230 nan 0.000 0.433 390 S N -0.001 115.701 115.700 0.003 0.000 2.442 390 S HA -0.145 4.325 4.470 -0.001 0.000 0.236 390 S C 1.859 176.656 174.600 0.327 0.000 1.007 390 S CA 0.827 59.129 58.200 0.170 0.000 0.965 390 S CB -0.619 62.499 63.200 -0.136 0.000 0.773 390 S HN 0.434 nan 8.310 nan 0.000 0.504 391 L N 1.057 122.462 121.223 0.303 0.000 2.362 391 L HA 0.074 4.414 4.340 -0.001 0.000 0.219 391 L C 2.618 179.678 176.870 0.316 0.000 1.134 391 L CA 0.811 55.842 54.840 0.319 0.000 0.807 391 L CB -0.844 41.391 42.059 0.293 0.000 0.927 391 L HN 0.551 nan 8.230 nan 0.000 0.447 392 G N -0.953 108.094 108.800 0.411 0.000 2.848 392 G HA2 0.026 3.986 3.960 -0.001 0.000 0.208 392 G HA3 0.026 3.986 3.960 -0.001 0.000 0.208 392 G C 0.975 175.784 174.900 -0.151 0.000 1.152 392 G CA -0.274 44.912 45.100 0.143 0.000 0.789 392 G HN 0.431 nan 8.290 nan 0.000 0.531 393 M N -1.307 118.254 119.600 -0.065 0.000 2.503 393 M HA -0.133 4.347 4.480 -0.001 0.000 0.208 393 M C 0.406 176.461 176.300 -0.410 0.000 0.434 393 M CA 0.579 55.721 55.300 -0.262 0.000 0.551 393 M CB -2.150 30.238 32.600 -0.353 0.000 2.025 393 M HN 0.392 nan 8.290 nan 0.000 0.827 394 G N -0.275 108.417 108.800 -0.181 0.000 2.704 394 G HA2 0.668 4.628 3.960 -0.001 0.000 0.293 394 G HA3 0.668 4.628 3.960 -0.001 0.000 0.293 394 G C -1.212 173.808 174.900 0.199 0.000 1.421 394 G CA -0.409 44.572 45.100 -0.198 0.000 0.870 394 G HN 0.190 nan 8.290 nan 0.000 0.492 395 N N -0.651 118.009 118.700 -0.065 0.000 2.938 395 N HA 0.593 5.332 4.740 -0.001 0.000 0.335 395 N C 1.843 177.114 175.510 -0.399 0.000 1.358 395 N CA 0.055 52.787 53.050 -0.529 0.000 0.812 395 N CB 1.761 39.857 38.487 -0.653 0.000 1.233 395 N HN 0.499 nan 8.380 nan 0.000 0.593 396 A N 0.660 123.128 122.820 -0.586 0.000 1.940 396 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 396 A C 2.140 179.657 177.584 -0.112 0.000 1.176 396 A CA 1.508 53.302 52.037 -0.404 0.000 0.631 396 A CB -0.541 18.329 19.000 -0.216 0.000 0.814 396 A HN 0.707 nan 8.150 nan 0.000 0.446 397 R N -0.668 119.777 120.500 -0.092 0.000 2.081 397 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 397 R C 2.052 178.342 176.300 -0.018 0.000 1.131 397 R CA 1.914 58.001 56.100 -0.023 0.000 0.960 397 R CB -0.639 29.643 30.300 -0.030 0.000 0.856 397 R HN 0.574 nan 8.270 nan 0.000 0.436 398 C N 0.264 119.552 119.300 -0.020 0.000 2.419 398 C HA 0.009 4.469 4.460 -0.001 0.000 0.283 398 C C 2.134 177.257 174.990 0.221 0.000 1.373 398 C CA 0.497 59.545 59.018 0.049 0.000 1.781 398 C CB -0.601 27.144 27.740 0.008 0.000 1.886 398 C HN 0.520 nan 8.230 nan 0.000 0.520 399 M N 0.949 120.663 119.600 0.189 0.000 2.530 399 M HA 0.073 4.553 4.480 -0.001 0.000 0.231 399 M C 0.403 176.876 176.300 0.290 0.000 1.180 399 M CA 0.306 55.740 55.300 0.223 0.000 0.985 399 M CB -0.237 32.430 32.600 0.111 0.000 1.623 399 M HN 0.478 nan 8.290 nan 0.000 0.475 400 S N 0.276 116.088 115.700 0.187 0.000 2.556 400 S HA 0.747 5.217 4.470 -0.001 0.000 0.271 400 S C -0.954 173.661 174.600 0.026 0.000 1.135 400 S CA -0.983 57.309 58.200 0.154 0.000 0.858 400 S CB 2.478 65.803 63.200 0.209 0.000 1.114 400 S HN 0.188 nan 8.310 nan 0.000 0.468 401 M N 1.876 121.470 119.600 -0.010 0.000 2.035 401 M HA 0.562 5.042 4.480 -0.001 0.000 0.286 401 M C -3.170 173.139 176.300 0.015 0.000 0.907 401 M CA -2.257 52.992 55.300 -0.086 0.000 0.935 401 M CB 1.185 33.603 32.600 -0.304 0.000 1.557 401 M HN 0.359 nan 8.290 nan 0.000 0.426 402 P HA 0.105 nan 4.420 nan 0.000 0.265 402 P C 0.072 177.477 177.300 0.174 0.000 1.193 402 P CA 0.221 63.379 63.100 0.097 0.000 0.765 402 P CB 0.535 32.287 31.700 0.087 0.000 0.823 403 L N 1.044 122.404 121.223 0.228 0.000 2.537 403 L HA 0.172 4.511 4.340 -0.001 0.000 0.224 403 L C 0.553 177.668 176.870 0.409 0.000 1.065 403 L CA 0.485 55.536 54.840 0.351 0.000 0.860 403 L CB 0.070 42.326 42.059 0.328 0.000 1.086 403 L HN 0.414 nan 8.230 nan 0.000 0.482 404 S N -0.326 115.579 115.700 0.342 0.000 2.543 404 S HA 0.631 5.101 4.470 -0.001 0.000 0.273 404 S C -0.843 173.915 174.600 0.265 0.000 1.152 404 S CA -0.947 57.460 58.200 0.345 0.000 0.910 404 S CB 2.546 65.977 63.200 0.384 0.000 1.105 404 S HN 0.084 nan 8.310 nan 0.000 0.465 405 R N 0.718 121.397 120.500 0.299 0.000 2.744 405 R HA 0.515 4.855 4.340 -0.001 0.000 0.279 405 R C -0.810 175.651 176.300 0.269 0.000 0.977 405 R CA -1.009 55.228 56.100 0.229 0.000 0.906 405 R CB 2.335 32.752 30.300 0.195 0.000 1.197 405 R HN 0.762 nan 8.270 nan 0.000 0.463 406 K N 1.397 121.887 120.400 0.150 0.000 2.258 406 K HA 0.025 4.345 4.320 -0.001 0.000 0.264 406 K C -0.595 176.079 176.600 0.124 0.000 1.007 406 K CA -0.333 56.018 56.287 0.106 0.000 0.941 406 K CB 0.595 33.117 32.500 0.036 0.000 0.966 406 K HN 0.387 nan 8.250 nan 0.000 0.480 407 D N 1.676 122.148 120.400 0.120 0.000 2.423 407 D HA 0.021 4.661 4.640 -0.001 0.000 0.238 407 D C -0.342 175.927 176.300 -0.051 0.000 1.142 407 D CA -0.044 54.009 54.000 0.087 0.000 0.884 407 D CB 0.901 41.743 40.800 0.070 0.000 1.199 407 D HN 0.115 nan 8.370 nan 0.000 0.438 408 V N 2.466 122.276 119.914 -0.174 0.000 2.567 408 V HA 0.125 4.245 4.120 -0.001 0.000 0.289 408 V C 0.675 176.487 176.094 -0.470 0.000 1.049 408 V CA -0.504 61.509 62.300 -0.478 0.000 0.969 408 V CB 1.167 32.363 31.823 -1.045 0.000 0.995 408 V HN 0.310 nan 8.190 nan 0.000 0.471 409 K N 4.739 124.926 120.400 -0.354 0.000 2.244 409 K HA 0.236 4.556 4.320 -0.001 0.000 0.263 409 K C -0.555 175.950 176.600 -0.157 0.000 1.103 409 K CA -0.151 56.036 56.287 -0.166 0.000 0.966 409 K CB 0.518 32.965 32.500 -0.087 0.000 1.429 409 K HN 0.570 nan 8.250 nan 0.000 0.434 410 W N 0.000 121.315 121.300 0.025 0.000 2.388 410 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 410 W CA 0.000 57.360 57.345 0.025 0.000 1.226 410 W CB 0.000 29.481 29.460 0.035 0.000 1.126 410 W HN 0.000 nan 8.180 nan 0.000 0.535