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 1pgj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMDVGVVGLG VMGANLALNI AEKGFKVAVF NRTYSKSEEF MKANASAPFA DATA SEQUENCE GNLKAFETME AFAASLKKPR KALILVQAGA ATDSTIEQLK KVFEKGDILV DATA SEQUENCE DTGNAHFKDQ GRRAQQLEAA GLRFLGMGIS GGEEGARKGP AFFPGGTLSV DATA SEQUENCE WEEIRPIVEA AAAKADDGRP CVTMNGSGGA GSCVKMYHNS GEYAILQIWG DATA SEQUENCE EVFDILRAMG LNNDEVAAVL EDWKSKNFLK SYMLDISIAA ARAKDKDGSY DATA SEQUENCE LTEHVMDRIG SKGTGLWSAQ EALEIGVPAP SLNMAVVSRQ FTMYKTERQA DATA SEQUENCE NASNAPGITQ SPGYTLKNKS PSGPEIKQLY DSVCIAIISC YAQMFQCLRE DATA SEQUENCE MDKVHNFGLN LPATIATFRA GCILQGYLLK PMTEAFEKNP NISNLMCAFQ DATA SEQUENCE TEIRAGLQNY RDMVALITSK LEVSIPVLSA SLNYVTAMFT PTLKYGQLVS DATA SEQUENCE LQRDVFGRHG YERVDKDGRE SFQWPELQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 M N 1.655 121.252 119.600 -0.006 0.000 2.436 2 M HA 0.514 4.994 4.480 0.000 0.000 0.331 2 M C 0.274 176.563 176.300 -0.018 0.000 1.135 2 M CA -0.463 54.830 55.300 -0.011 0.000 0.987 2 M CB 1.241 33.801 32.600 -0.067 0.000 1.687 2 M HN 0.740 nan 8.290 nan 0.000 0.445 3 D N 0.982 121.401 120.400 0.032 0.000 2.117 3 D HA 0.018 4.658 4.640 0.000 0.000 0.198 3 D C -0.181 176.123 176.300 0.006 0.000 0.982 3 D CA 1.092 55.135 54.000 0.071 0.000 0.828 3 D CB 0.473 41.410 40.800 0.229 0.000 0.967 3 D HN 0.336 nan 8.370 nan 0.000 0.464 4 V N -1.137 118.757 119.914 -0.034 0.000 3.177 4 V HA 0.552 4.672 4.120 0.000 0.000 0.287 4 V C -1.094 174.946 176.094 -0.091 0.000 1.465 4 V CA -0.538 61.721 62.300 -0.068 0.000 1.020 4 V CB 1.957 33.721 31.823 -0.097 0.000 1.152 4 V HN 0.116 nan 8.190 nan 0.000 0.448 5 G N 2.107 110.880 108.800 -0.046 0.000 2.454 5 G HA2 0.697 4.658 3.960 0.000 0.000 0.329 5 G HA3 0.697 4.658 3.960 0.000 0.000 0.329 5 G C -1.616 173.455 174.900 0.285 0.000 1.177 5 G CA -0.641 44.456 45.100 -0.005 0.000 0.951 5 G HN 0.918 nan 8.290 nan 0.000 0.485 6 V N 0.414 120.572 119.914 0.406 0.000 2.638 6 V HA 0.498 4.618 4.120 0.000 0.000 0.306 6 V C -0.672 175.590 176.094 0.280 0.000 1.052 6 V CA -0.584 61.868 62.300 0.254 0.000 0.885 6 V CB 2.081 33.973 31.823 0.116 0.000 0.999 6 V HN 0.570 nan 8.190 nan 0.000 0.424 7 V N 3.513 123.494 119.914 0.112 0.000 2.407 7 V HA 0.935 5.056 4.120 0.000 0.000 0.291 7 V C 0.323 176.433 176.094 0.026 0.000 1.018 7 V CA 0.141 62.456 62.300 0.025 0.000 0.842 7 V CB 1.106 32.847 31.823 -0.136 0.000 0.996 7 V HN 1.357 nan 8.190 nan 0.000 0.426 8 G N 4.559 113.378 108.800 0.032 0.000 3.355 8 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 8 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 8 G C -0.970 173.912 174.900 -0.030 0.000 1.097 8 G CA -0.881 44.223 45.100 0.007 0.000 0.881 8 G HN 0.765 nan 8.290 nan 0.000 0.550 9 L N 3.187 124.380 121.223 -0.050 0.000 2.935 9 L HA 0.485 4.826 4.340 0.000 0.000 0.243 9 L C 1.572 178.433 176.870 -0.015 0.000 1.313 9 L CA -0.096 54.699 54.840 -0.075 0.000 0.969 9 L CB 0.303 42.264 42.059 -0.163 0.000 1.320 9 L HN 0.814 nan 8.230 nan 0.000 0.511 10 G N 0.094 108.895 108.800 0.002 0.000 2.481 10 G HA2 0.208 4.168 3.960 0.000 0.000 0.251 10 G HA3 0.208 4.168 3.960 0.000 0.000 0.251 10 G C 1.178 176.096 174.900 0.029 0.000 1.492 10 G CA -0.139 44.972 45.100 0.017 0.000 1.060 10 G HN 0.016 nan 8.290 nan 0.000 0.553 11 V N 0.161 120.092 119.914 0.029 0.000 2.343 11 V HA -0.165 3.955 4.120 0.000 0.000 0.247 11 V C 2.890 179.004 176.094 0.033 0.000 1.051 11 V CA 1.712 64.032 62.300 0.034 0.000 1.036 11 V CB -0.614 31.224 31.823 0.026 0.000 0.654 11 V HN 0.435 nan 8.190 nan 0.000 0.451 12 M N 0.724 120.337 119.600 0.022 0.000 2.193 12 M HA 0.059 4.539 4.480 0.000 0.000 0.265 12 M C 2.403 178.717 176.300 0.024 0.000 1.071 12 M CA 1.887 57.195 55.300 0.014 0.000 1.140 12 M CB -1.799 30.803 32.600 0.003 0.000 1.369 12 M HN 0.436 nan 8.290 nan 0.000 0.423 13 G N 0.549 109.360 108.800 0.019 0.000 2.480 13 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 13 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 13 G C 1.685 176.588 174.900 0.005 0.000 1.200 13 G CA 1.693 46.795 45.100 0.004 0.000 0.782 13 G HN 0.517 nan 8.290 nan 0.000 0.554 14 A N 1.243 124.078 122.820 0.024 0.000 1.851 14 A HA -0.168 4.152 4.320 0.000 0.000 0.216 14 A C 2.316 180.044 177.584 0.241 0.000 1.195 14 A CA 2.072 54.194 52.037 0.142 0.000 0.622 14 A CB -0.716 18.440 19.000 0.259 0.000 0.831 14 A HN 0.381 nan 8.150 nan 0.000 0.444 15 N N -0.345 118.450 118.700 0.159 0.000 2.094 15 N HA -0.172 4.569 4.740 0.000 0.000 0.191 15 N C 1.642 177.218 175.510 0.111 0.000 1.023 15 N CA 1.722 54.852 53.050 0.132 0.000 0.857 15 N CB -0.517 38.015 38.487 0.075 0.000 1.013 15 N HN 0.430 nan 8.380 nan 0.000 0.426 16 L N 1.185 122.457 121.223 0.081 0.000 2.141 16 L HA -0.006 4.334 4.340 0.000 0.000 0.209 16 L C 2.159 179.082 176.870 0.089 0.000 1.094 16 L CA 1.268 56.150 54.840 0.070 0.000 0.763 16 L CB -0.676 41.422 42.059 0.065 0.000 0.908 16 L HN 0.087 nan 8.230 nan 0.000 0.437 17 A N -0.187 122.706 122.820 0.121 0.000 1.845 17 A HA -0.191 4.129 4.320 0.000 0.000 0.215 17 A C 2.225 179.942 177.584 0.222 0.000 1.195 17 A CA 2.125 54.259 52.037 0.163 0.000 0.616 17 A CB -1.006 18.103 19.000 0.182 0.000 0.832 17 A HN 0.471 nan 8.150 nan 0.000 0.443 18 L N -0.136 121.268 121.223 0.302 0.000 2.079 18 L HA -0.223 4.117 4.340 0.000 0.000 0.210 18 L C 2.612 179.490 176.870 0.012 0.000 1.081 18 L CA 1.425 56.452 54.840 0.312 0.000 0.752 18 L CB -0.775 41.502 42.059 0.365 0.000 0.896 18 L HN 0.513 nan 8.230 nan 0.000 0.433 19 N N 1.205 119.925 118.700 0.034 0.000 2.043 19 N HA -0.205 4.536 4.740 0.000 0.000 0.193 19 N C 1.826 177.297 175.510 -0.065 0.000 1.037 19 N CA 1.790 54.822 53.050 -0.030 0.000 0.851 19 N CB -0.110 38.386 38.487 0.016 0.000 1.027 19 N HN 0.293 nan 8.380 nan 0.000 0.422 20 I N 0.674 121.235 120.570 -0.015 0.000 2.202 20 I HA -0.181 3.989 4.170 0.000 0.000 0.242 20 I C 2.363 178.508 176.117 0.046 0.000 1.091 20 I CA 1.066 62.360 61.300 -0.011 0.000 1.368 20 I CB -0.372 37.593 38.000 -0.059 0.000 1.058 20 I HN 0.120 nan 8.210 nan 0.000 0.410 21 A N 0.322 123.156 122.820 0.023 0.000 1.969 21 A HA -0.251 4.069 4.320 0.000 0.000 0.218 21 A C 2.254 179.716 177.584 -0.203 0.000 1.169 21 A CA 1.791 53.866 52.037 0.062 0.000 0.635 21 A CB -0.608 18.546 19.000 0.257 0.000 0.810 21 A HN 0.510 nan 8.150 nan 0.000 0.445 22 E N 0.197 119.971 120.200 -0.711 0.000 2.153 22 E HA -0.179 4.172 4.350 0.000 0.000 0.194 22 E C 1.242 177.664 176.600 -0.298 0.000 0.988 22 E CA 1.174 57.008 56.400 -0.945 0.000 0.811 22 E CB -0.006 29.106 29.700 -0.980 0.000 0.746 22 E HN 0.383 nan 8.360 nan 0.000 0.466 23 K N -0.678 119.653 120.400 -0.114 0.000 2.525 23 K HA 0.051 4.371 4.320 0.000 0.000 0.192 23 K C 0.967 177.571 176.600 0.006 0.000 1.029 23 K CA 0.787 57.091 56.287 0.028 0.000 1.029 23 K CB 0.727 33.335 32.500 0.180 0.000 0.814 23 K HN 0.346 nan 8.250 nan 0.000 0.503 24 G N 1.052 109.833 108.800 -0.031 0.000 2.163 24 G HA2 -0.214 3.747 3.960 0.000 0.000 0.213 24 G HA3 -0.214 3.747 3.960 0.000 0.000 0.213 24 G C -0.223 174.523 174.900 -0.257 0.000 0.991 24 G CA -0.552 44.451 45.100 -0.162 0.000 0.653 24 G HN 0.176 nan 8.290 nan 0.000 0.518 25 F N 0.754 120.688 119.950 -0.026 0.000 2.450 25 F HA 0.705 5.232 4.527 0.000 0.000 0.332 25 F C 0.596 176.405 175.800 0.015 0.000 1.093 25 F CA -1.067 56.925 58.000 -0.014 0.000 1.003 25 F CB 1.519 40.502 39.000 -0.029 0.000 1.151 25 F HN -0.166 nan 8.300 nan 0.000 0.474 26 K N 1.552 122.071 120.400 0.199 0.000 2.276 26 K HA 0.547 4.867 4.320 0.000 0.000 0.283 26 K C -1.049 175.629 176.600 0.130 0.000 1.044 26 K CA -0.265 56.108 56.287 0.144 0.000 0.944 26 K CB 1.133 33.692 32.500 0.097 0.000 1.012 26 K HN 0.359 nan 8.250 nan 0.000 0.472 27 V N 2.878 122.870 119.914 0.130 0.000 2.376 27 V HA 0.439 4.559 4.120 0.000 0.000 0.287 27 V C -0.368 175.775 176.094 0.082 0.000 1.015 27 V CA -1.093 61.262 62.300 0.091 0.000 0.834 27 V CB 1.421 33.323 31.823 0.133 0.000 1.001 27 V HN 0.902 nan 8.190 nan 0.000 0.428 28 A N 5.300 128.078 122.820 -0.069 0.000 2.363 28 A HA 0.745 5.066 4.320 0.000 0.000 0.270 28 A C -0.332 177.239 177.584 -0.022 0.000 1.121 28 A CA -0.207 51.725 52.037 -0.175 0.000 0.800 28 A CB 0.733 19.218 19.000 -0.859 0.000 1.052 28 A HN 0.677 nan 8.150 nan 0.000 0.493 29 V N 2.212 122.291 119.914 0.275 0.000 2.769 29 V HA 0.722 4.842 4.120 0.000 0.000 0.312 29 V C -0.658 175.797 176.094 0.602 0.000 1.061 29 V CA -0.355 62.163 62.300 0.364 0.000 0.931 29 V CB 1.520 33.410 31.823 0.112 0.000 1.010 29 V HN 0.872 nan 8.190 nan 0.000 0.433 30 F N 2.644 122.787 119.950 0.323 0.000 2.662 30 F HA 0.679 5.207 4.527 0.000 0.000 0.312 30 F C -0.462 175.349 175.800 0.019 0.000 1.113 30 F CA -0.375 57.730 58.000 0.175 0.000 0.951 30 F CB 2.205 41.140 39.000 -0.107 0.000 1.344 30 F HN 0.541 nan 8.300 nan 0.000 0.462 31 N N 1.320 119.792 118.700 -0.380 0.000 3.265 31 N HA 0.198 4.938 4.740 0.000 0.000 0.235 31 N C -0.109 175.304 175.510 -0.161 0.000 1.343 31 N CA -0.476 52.511 53.050 -0.106 0.000 0.904 31 N CB 2.246 40.641 38.487 -0.153 0.000 1.492 31 N HN 0.755 nan 8.380 nan 0.000 0.504 32 R N -0.173 120.362 120.500 0.059 0.000 2.126 32 R HA -0.006 4.334 4.340 0.000 0.000 0.224 32 R C 0.422 176.738 176.300 0.028 0.000 1.128 32 R CA 1.362 57.519 56.100 0.095 0.000 0.895 32 R CB -1.445 28.898 30.300 0.072 0.000 0.817 32 R HN 0.422 nan 8.270 nan 0.000 0.435 33 T N 0.920 115.480 114.554 0.010 0.000 2.743 33 T HA 0.002 4.353 4.350 0.000 0.000 0.290 33 T C 0.151 174.849 174.700 -0.002 0.000 0.908 33 T CA -0.349 61.763 62.100 0.020 0.000 1.092 33 T CB 0.453 69.328 68.868 0.012 0.000 0.882 33 T HN 0.273 nan 8.240 nan 0.000 0.531 34 Y N 3.724 123.960 120.300 -0.107 0.000 2.465 34 Y HA -0.232 4.319 4.550 0.000 0.000 0.289 34 Y C 2.463 178.324 175.900 -0.064 0.000 1.150 34 Y CA 1.541 59.562 58.100 -0.131 0.000 1.293 34 Y CB -0.360 38.034 38.460 -0.110 0.000 0.977 34 Y HN 0.740 nan 8.280 nan 0.000 0.556 35 S N -0.165 115.534 115.700 -0.001 0.000 2.353 35 S HA -0.257 4.213 4.470 0.000 0.000 0.222 35 S C 2.171 176.708 174.600 -0.105 0.000 1.035 35 S CA 1.437 59.617 58.200 -0.034 0.000 1.025 35 S CB -0.482 62.725 63.200 0.011 0.000 0.902 35 S HN 0.396 nan 8.310 nan 0.000 0.440 36 K N 1.010 121.357 120.400 -0.089 0.000 2.113 36 K HA -0.010 4.311 4.320 0.000 0.000 0.208 36 K C 2.526 179.074 176.600 -0.086 0.000 1.047 36 K CA 1.485 57.732 56.287 -0.067 0.000 0.928 36 K CB -0.779 31.691 32.500 -0.050 0.000 0.716 36 K HN 0.512 nan 8.250 nan 0.000 0.446 37 S N 0.991 116.559 115.700 -0.220 0.000 2.368 37 S HA -0.092 4.378 4.470 0.000 0.000 0.224 37 S C 1.665 176.162 174.600 -0.172 0.000 1.029 37 S CA 0.846 58.913 58.200 -0.222 0.000 0.988 37 S CB -0.026 62.909 63.200 -0.441 0.000 0.838 37 S HN 0.276 nan 8.310 nan 0.000 0.462 38 E N 1.329 121.325 120.200 -0.340 0.000 2.038 38 E HA -0.191 4.159 4.350 0.000 0.000 0.195 38 E C 2.102 178.663 176.600 -0.065 0.000 1.000 38 E CA 0.951 57.229 56.400 -0.204 0.000 0.803 38 E CB -0.399 29.205 29.700 -0.160 0.000 0.750 38 E HN 0.611 nan 8.360 nan 0.000 0.448 39 E N -0.276 119.901 120.200 -0.038 0.000 2.204 39 E HA -0.181 4.170 4.350 0.000 0.000 0.195 39 E C 1.989 178.611 176.600 0.035 0.000 0.990 39 E CA 0.563 56.962 56.400 -0.002 0.000 0.821 39 E CB -0.139 29.565 29.700 0.007 0.000 0.750 39 E HN 0.158 nan 8.360 nan 0.000 0.477 40 F N 1.179 121.084 119.950 -0.074 0.000 2.037 40 F HA -0.175 4.352 4.527 0.000 0.000 0.291 40 F C 2.293 178.067 175.800 -0.044 0.000 1.137 40 F CA 1.439 59.411 58.000 -0.046 0.000 1.178 40 F CB -0.360 38.617 39.000 -0.038 0.000 0.995 40 F HN -0.061 nan 8.300 nan 0.000 0.472 41 M N 1.208 120.808 119.600 0.001 0.000 2.260 41 M HA -0.227 4.253 4.480 0.000 0.000 0.261 41 M C 2.101 178.305 176.300 -0.159 0.000 1.066 41 M CA 1.632 56.858 55.300 -0.124 0.000 1.082 41 M CB -1.481 31.137 32.600 0.030 0.000 1.388 41 M HN 0.357 nan 8.290 nan 0.000 0.419 42 K N 1.109 121.445 120.400 -0.106 0.000 1.969 42 K HA -0.168 4.153 4.320 0.000 0.000 0.223 42 K C 1.944 178.467 176.600 -0.127 0.000 1.048 42 K CA 2.080 58.313 56.287 -0.091 0.000 0.983 42 K CB -0.391 32.075 32.500 -0.057 0.000 0.738 42 K HN 0.194 nan 8.250 nan 0.000 0.446 43 A N 1.380 124.120 122.820 -0.133 0.000 2.032 43 A HA -0.145 4.175 4.320 0.000 0.000 0.221 43 A C 1.472 178.938 177.584 -0.196 0.000 1.165 43 A CA 1.780 53.735 52.037 -0.138 0.000 0.645 43 A CB -0.413 18.523 19.000 -0.107 0.000 0.807 43 A HN 0.584 nan 8.150 nan 0.000 0.453 44 N N -0.664 117.853 118.700 -0.305 0.000 2.238 44 N HA 0.278 5.018 4.740 0.000 0.000 0.222 44 N C 1.178 176.498 175.510 -0.316 0.000 1.133 44 N CA 0.686 53.523 53.050 -0.355 0.000 0.854 44 N CB 0.491 38.653 38.487 -0.543 0.000 1.041 44 N HN 0.451 nan 8.380 nan 0.000 0.510 45 A N 0.662 123.346 122.820 -0.227 0.000 2.121 45 A HA -0.089 4.231 4.320 0.000 0.000 0.218 45 A C 2.241 179.725 177.584 -0.167 0.000 1.154 45 A CA 1.339 53.271 52.037 -0.174 0.000 0.679 45 A CB -0.152 18.776 19.000 -0.119 0.000 0.795 45 A HN 0.340 nan 8.150 nan 0.000 0.458 46 S N -0.380 115.215 115.700 -0.175 0.000 2.478 46 S HA 0.461 4.931 4.470 0.000 0.000 0.222 46 S C 1.094 175.570 174.600 -0.206 0.000 1.008 46 S CA 0.367 58.475 58.200 -0.153 0.000 0.928 46 S CB -0.648 62.483 63.200 -0.114 0.000 0.781 46 S HN 0.947 nan 8.310 nan 0.000 0.518 47 A N 4.005 126.631 122.820 -0.324 0.000 2.584 47 A HA 0.271 4.591 4.320 0.000 0.000 0.239 47 A C -0.661 176.636 177.584 -0.479 0.000 1.043 47 A CA -0.731 50.994 52.037 -0.521 0.000 0.756 47 A CB -0.202 18.213 19.000 -0.975 0.000 0.963 47 A HN 0.412 nan 8.150 nan 0.000 0.511 48 P HA -0.109 nan 4.420 nan 0.000 0.234 48 P C 0.150 177.476 177.300 0.043 0.000 1.162 48 P CA 1.272 64.331 63.100 -0.068 0.000 0.759 48 P CB -0.329 31.405 31.700 0.057 0.000 0.813 49 F N -4.705 115.248 119.950 0.005 0.000 2.825 49 F HA 0.677 5.205 4.527 0.001 0.000 0.322 49 F C 1.737 177.552 175.800 0.025 0.000 1.127 49 F CA -0.550 57.462 58.000 0.019 0.000 1.164 49 F CB -1.003 38.017 39.000 0.034 0.000 1.101 49 F HN -0.222 nan 8.300 nan 0.000 0.529 50 A N 1.398 124.114 122.820 -0.172 0.000 1.986 50 A HA -0.021 4.299 4.320 0.000 0.000 0.220 50 A C 2.331 179.934 177.584 0.031 0.000 1.171 50 A CA 1.805 53.779 52.037 -0.106 0.000 0.640 50 A CB -1.493 17.402 19.000 -0.174 0.000 0.811 50 A HN 0.575 nan 8.150 nan 0.000 0.451 51 G N -1.243 107.584 108.800 0.046 0.000 2.708 51 G HA2 -0.076 3.885 3.960 0.000 0.000 0.210 51 G HA3 -0.076 3.885 3.960 0.000 0.000 0.210 51 G C 0.807 175.768 174.900 0.100 0.000 1.141 51 G CA 0.638 45.775 45.100 0.061 0.000 0.788 51 G HN 0.491 nan 8.290 nan 0.000 0.531 52 N N -0.316 118.478 118.700 0.155 0.000 2.204 52 N HA 0.286 5.027 4.740 0.000 0.000 0.219 52 N C -0.406 175.227 175.510 0.205 0.000 1.151 52 N CA -0.029 53.125 53.050 0.175 0.000 0.867 52 N CB 0.701 39.311 38.487 0.204 0.000 1.043 52 N HN 0.187 nan 8.380 nan 0.000 0.516 53 L N 0.309 121.653 121.223 0.202 0.000 2.385 53 L HA 0.479 4.819 4.340 0.000 0.000 0.273 53 L C -0.371 176.623 176.870 0.207 0.000 0.990 53 L CA -0.575 54.409 54.840 0.241 0.000 0.821 53 L CB 2.429 44.662 42.059 0.290 0.000 1.279 53 L HN -0.226 nan 8.230 nan 0.000 0.412 54 K N 3.031 123.581 120.400 0.250 0.000 2.637 54 K HA 0.623 4.944 4.320 0.000 0.000 0.248 54 K C -1.005 175.795 176.600 0.334 0.000 0.971 54 K CA -0.465 55.960 56.287 0.229 0.000 0.858 54 K CB 1.787 34.420 32.500 0.222 0.000 1.170 54 K HN 0.649 nan 8.250 nan 0.000 0.443 55 A N 3.884 126.833 122.820 0.215 0.000 2.440 55 A HA 0.527 4.847 4.320 0.000 0.000 0.251 55 A C -0.971 176.778 177.584 0.275 0.000 1.089 55 A CA 0.078 52.264 52.037 0.249 0.000 0.779 55 A CB -0.019 19.029 19.000 0.080 0.000 1.022 55 A HN 0.563 nan 8.150 nan 0.000 0.492 56 F N -0.108 120.012 119.950 0.284 0.000 2.538 56 F HA 0.360 4.887 4.527 0.000 0.000 0.325 56 F C 1.375 177.390 175.800 0.357 0.000 1.066 56 F CA -0.440 57.781 58.000 0.369 0.000 0.946 56 F CB 1.844 41.138 39.000 0.491 0.000 1.199 56 F HN 0.920 nan 8.300 nan 0.000 0.473 57 E N 0.616 121.085 120.200 0.449 0.000 1.997 57 E HA -0.109 4.241 4.350 0.000 0.000 0.201 57 E C 0.041 176.899 176.600 0.429 0.000 1.011 57 E CA 1.906 58.429 56.400 0.205 0.000 0.847 57 E CB 0.017 29.808 29.700 0.153 0.000 0.787 57 E HN 0.693 nan 8.360 nan 0.000 0.472 58 T N -3.190 111.729 114.554 0.608 0.000 2.864 58 T HA 0.355 4.706 4.350 0.000 0.000 0.289 58 T C 0.732 175.646 174.700 0.356 0.000 1.082 58 T CA -0.672 61.781 62.100 0.589 0.000 1.009 58 T CB 0.948 69.973 68.868 0.262 0.000 1.234 58 T HN 0.148 nan 8.240 nan 0.000 0.526 59 M N 0.269 119.788 119.600 -0.135 0.000 2.374 59 M HA 0.047 4.527 4.480 0.000 0.000 0.264 59 M C 1.783 178.093 176.300 0.017 0.000 1.067 59 M CA 1.313 56.438 55.300 -0.293 0.000 1.103 59 M CB -0.549 31.782 32.600 -0.449 0.000 1.402 59 M HN 0.755 nan 8.290 nan 0.000 0.444 60 E N 0.044 120.290 120.200 0.077 0.000 2.058 60 E HA -0.161 4.189 4.350 0.000 0.000 0.194 60 E C 1.970 178.674 176.600 0.173 0.000 0.997 60 E CA 1.804 58.270 56.400 0.111 0.000 0.801 60 E CB -0.472 29.291 29.700 0.104 0.000 0.746 60 E HN 0.549 nan 8.360 nan 0.000 0.450 61 A N 0.261 123.240 122.820 0.266 0.000 1.841 61 A HA -0.149 4.171 4.320 0.000 0.000 0.214 61 A C 2.158 179.864 177.584 0.204 0.000 1.195 61 A CA 1.340 53.614 52.037 0.396 0.000 0.611 61 A CB -1.066 18.333 19.000 0.664 0.000 0.835 61 A HN 0.321 nan 8.150 nan 0.000 0.443 62 F N 1.228 121.118 119.950 -0.100 0.000 2.063 62 F HA -0.260 4.267 4.527 0.001 0.000 0.298 62 F C 2.449 178.077 175.800 -0.287 0.000 1.109 62 F CA 1.793 59.475 58.000 -0.530 0.000 1.212 62 F CB -0.490 38.398 39.000 -0.187 0.000 0.973 62 F HN 0.227 nan 8.300 nan 0.000 0.480 63 A N -0.334 122.662 122.820 0.293 0.000 2.119 63 A HA 0.148 4.468 4.320 0.000 0.000 0.217 63 A C 2.274 179.910 177.584 0.088 0.000 1.153 63 A CA 1.248 53.463 52.037 0.297 0.000 0.692 63 A CB -1.313 17.923 19.000 0.393 0.000 0.799 63 A HN 0.529 nan 8.150 nan 0.000 0.458 64 A N 0.513 123.370 122.820 0.061 0.000 1.854 64 A HA -0.044 4.276 4.320 0.000 0.000 0.214 64 A C 2.485 180.075 177.584 0.009 0.000 1.192 64 A CA 1.982 54.053 52.037 0.056 0.000 0.611 64 A CB -1.020 18.054 19.000 0.124 0.000 0.832 64 A HN 0.894 nan 8.150 nan 0.000 0.442 65 S N 0.099 115.776 115.700 -0.040 0.000 2.419 65 S HA 0.007 4.478 4.470 0.000 0.000 0.233 65 S C 0.710 175.250 174.600 -0.099 0.000 1.016 65 S CA 0.432 58.613 58.200 -0.033 0.000 0.974 65 S CB -0.966 62.246 63.200 0.020 0.000 0.786 65 S HN 0.351 nan 8.310 nan 0.000 0.492 66 L N 2.314 123.432 121.223 -0.175 0.000 2.455 66 L HA 0.239 4.579 4.340 0.000 0.000 0.272 66 L C 0.489 177.293 176.870 -0.111 0.000 1.174 66 L CA -0.362 54.382 54.840 -0.160 0.000 0.869 66 L CB 0.152 42.093 42.059 -0.197 0.000 1.130 66 L HN 0.157 nan 8.230 nan 0.000 0.474 67 K N 3.802 124.151 120.400 -0.085 0.000 2.447 67 K HA 0.061 4.381 4.320 0.000 0.000 0.281 67 K C -0.441 176.102 176.600 -0.094 0.000 1.031 67 K CA -0.123 56.124 56.287 -0.067 0.000 1.019 67 K CB 0.445 32.920 32.500 -0.041 0.000 0.918 67 K HN 0.430 nan 8.250 nan 0.000 0.476 68 K N 5.373 125.718 120.400 -0.090 0.000 2.249 68 K HA 0.194 4.514 4.320 0.000 0.000 0.280 68 K C -2.050 174.497 176.600 -0.088 0.000 1.033 68 K CA -1.668 54.552 56.287 -0.111 0.000 0.946 68 K CB 0.534 32.975 32.500 -0.098 0.000 1.005 68 K HN 0.580 nan 8.250 nan 0.000 0.469 69 P HA 0.122 nan 4.420 nan 0.000 0.276 69 P C -0.927 176.255 177.300 -0.196 0.000 1.235 69 P CA -0.428 62.587 63.100 -0.142 0.000 0.772 69 P CB 0.703 32.345 31.700 -0.097 0.000 0.871 70 R N 2.575 122.863 120.500 -0.354 0.000 2.538 70 R HA 0.135 4.476 4.340 0.000 0.000 0.282 70 R C 0.512 176.663 176.300 -0.248 0.000 1.009 70 R CA 0.613 56.449 56.100 -0.439 0.000 1.063 70 R CB -0.070 29.611 30.300 -1.032 0.000 0.945 70 R HN 0.401 nan 8.270 nan 0.000 0.414 71 K N 1.757 122.113 120.400 -0.073 0.000 2.450 71 K HA 0.641 4.961 4.320 0.000 0.000 0.257 71 K C -1.017 175.667 176.600 0.141 0.000 0.953 71 K CA -0.638 55.666 56.287 0.029 0.000 0.844 71 K CB 2.239 34.720 32.500 -0.032 0.000 1.103 71 K HN 0.602 nan 8.250 nan 0.000 0.429 72 A N 3.944 126.909 122.820 0.242 0.000 2.365 72 A HA 0.643 4.963 4.320 0.000 0.000 0.318 72 A C -0.857 176.804 177.584 0.129 0.000 1.091 72 A CA -0.842 51.355 52.037 0.266 0.000 0.763 72 A CB 0.740 19.956 19.000 0.361 0.000 1.248 72 A HN 0.697 nan 8.150 nan 0.000 0.442 73 L N 3.186 124.472 121.223 0.106 0.000 2.295 73 L HA 0.377 4.718 4.340 0.000 0.000 0.281 73 L C -1.030 175.869 176.870 0.048 0.000 1.018 73 L CA -0.526 54.344 54.840 0.050 0.000 0.841 73 L CB 1.033 43.114 42.059 0.037 0.000 1.218 73 L HN 0.576 nan 8.230 nan 0.000 0.424 74 I N 4.423 125.009 120.570 0.027 0.000 2.416 74 I HA 0.055 4.225 4.170 0.000 0.000 0.288 74 I C 0.657 176.789 176.117 0.026 0.000 1.051 74 I CA 0.529 61.837 61.300 0.014 0.000 1.375 74 I CB 0.926 38.935 38.000 0.015 0.000 1.407 74 I HN 0.526 nan 8.210 nan 0.000 0.516 75 L N 7.611 128.848 121.223 0.024 0.000 3.110 75 L HA 0.238 4.578 4.340 0.000 0.000 0.266 75 L C 0.138 177.022 176.870 0.025 0.000 1.257 75 L CA -0.340 54.517 54.840 0.027 0.000 1.038 75 L CB 0.152 42.226 42.059 0.025 0.000 1.395 75 L HN 0.517 nan 8.230 nan 0.000 0.566 76 V N -3.254 116.674 119.914 0.025 0.000 3.295 76 V HA 0.357 4.478 4.120 0.000 0.000 0.308 76 V C 0.397 176.513 176.094 0.036 0.000 1.068 76 V CA -0.973 61.343 62.300 0.026 0.000 1.062 76 V CB 0.587 32.423 31.823 0.021 0.000 1.162 76 V HN 0.104 nan 8.190 nan 0.000 0.456 77 Q N 1.318 121.139 119.800 0.036 0.000 2.300 77 Q HA 0.370 4.711 4.340 0.000 0.000 0.280 77 Q C 0.520 176.555 176.000 0.057 0.000 1.033 77 Q CA 0.582 56.412 55.803 0.045 0.000 0.903 77 Q CB 0.398 29.160 28.738 0.038 0.000 1.195 77 Q HN 1.124 nan 8.270 nan 0.000 0.386 78 A N 1.999 124.866 122.820 0.079 0.000 2.547 78 A HA 0.446 4.767 4.320 0.000 0.000 0.233 78 A C 1.022 178.661 177.584 0.092 0.000 1.067 78 A CA 0.936 53.035 52.037 0.103 0.000 0.763 78 A CB -0.314 18.783 19.000 0.162 0.000 1.007 78 A HN 1.027 nan 8.150 nan 0.000 0.506 79 G N -0.418 108.431 108.800 0.081 0.000 2.445 79 G HA2 0.270 4.230 3.960 0.000 0.000 0.212 79 G HA3 0.270 4.230 3.960 0.000 0.000 0.212 79 G C 1.076 175.992 174.900 0.027 0.000 1.217 79 G CA 0.901 46.034 45.100 0.056 0.000 1.002 79 G HN 2.044 nan 8.290 nan 0.000 0.574 80 A N -0.363 122.468 122.820 0.019 0.000 2.032 80 A HA 0.249 4.569 4.320 0.000 0.000 0.221 80 A C 2.930 180.517 177.584 0.004 0.000 1.165 80 A CA 3.628 55.667 52.037 0.004 0.000 0.645 80 A CB -1.015 17.987 19.000 0.004 0.000 0.807 80 A HN 2.384 nan 8.150 nan 0.000 0.453 81 A N -1.141 121.688 122.820 0.015 0.000 1.902 81 A HA -0.079 4.241 4.320 0.000 0.000 0.217 81 A C 2.323 179.910 177.584 0.005 0.000 1.181 81 A CA 2.275 54.319 52.037 0.012 0.000 0.623 81 A CB -1.154 17.860 19.000 0.022 0.000 0.818 81 A HN 0.424 nan 8.150 nan 0.000 0.443 82 T N 0.022 114.585 114.554 0.015 0.000 2.701 82 T HA -0.119 4.231 4.350 0.000 0.000 0.263 82 T C 1.608 176.304 174.700 -0.007 0.000 1.040 82 T CA 1.344 63.453 62.100 0.016 0.000 1.147 82 T CB -0.446 68.449 68.868 0.045 0.000 0.865 82 T HN 0.445 nan 8.240 nan 0.000 0.426 83 D N 0.888 121.280 120.400 -0.013 0.000 2.126 83 D HA -0.145 4.495 4.640 0.000 0.000 0.190 83 D C 2.365 178.637 176.300 -0.046 0.000 1.001 83 D CA 1.561 55.539 54.000 -0.035 0.000 0.841 83 D CB -0.503 40.275 40.800 -0.037 0.000 0.949 83 D HN 0.316 nan 8.370 nan 0.000 0.446 84 S N -0.257 115.419 115.700 -0.039 0.000 2.365 84 S HA -0.194 4.277 4.470 0.000 0.000 0.221 84 S C 2.085 176.641 174.600 -0.073 0.000 1.037 84 S CA 2.659 60.830 58.200 -0.048 0.000 1.060 84 S CB -0.599 62.582 63.200 -0.032 0.000 0.974 84 S HN 0.260 nan 8.310 nan 0.000 0.427 85 T N 2.740 117.251 114.554 -0.072 0.000 2.649 85 T HA -0.149 4.202 4.350 0.000 0.000 0.268 85 T C 1.740 176.348 174.700 -0.152 0.000 1.036 85 T CA 1.903 63.934 62.100 -0.115 0.000 1.157 85 T CB -0.604 68.210 68.868 -0.090 0.000 0.861 85 T HN 0.458 nan 8.240 nan 0.000 0.445 86 I N 0.799 121.305 120.570 -0.107 0.000 2.361 86 I HA -0.168 4.002 4.170 0.000 0.000 0.251 86 I C 2.583 178.615 176.117 -0.141 0.000 1.133 86 I CA 1.379 62.612 61.300 -0.112 0.000 1.413 86 I CB -0.410 37.553 38.000 -0.062 0.000 1.073 86 I HN 0.402 nan 8.210 nan 0.000 0.424 87 E N 0.366 120.494 120.200 -0.120 0.000 2.072 87 E HA -0.226 4.124 4.350 0.000 0.000 0.190 87 E C 2.182 178.702 176.600 -0.134 0.000 0.982 87 E CA 0.871 57.205 56.400 -0.110 0.000 0.803 87 E CB -0.088 29.563 29.700 -0.083 0.000 0.755 87 E HN 0.552 nan 8.360 nan 0.000 0.453 88 Q N 0.695 120.399 119.800 -0.160 0.000 2.020 88 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 88 Q C 2.427 178.272 176.000 -0.257 0.000 0.982 88 Q CA 1.111 56.800 55.803 -0.190 0.000 0.838 88 Q CB -0.158 28.448 28.738 -0.220 0.000 0.899 88 Q HN 0.288 nan 8.270 nan 0.000 0.423 89 L N 0.841 121.850 121.223 -0.357 0.000 2.013 89 L HA -0.268 4.073 4.340 0.000 0.000 0.212 89 L C 2.591 179.191 176.870 -0.449 0.000 1.073 89 L CA 1.402 55.902 54.840 -0.565 0.000 0.753 89 L CB -0.494 41.144 42.059 -0.702 0.000 0.890 89 L HN 0.228 nan 8.230 nan 0.000 0.432 90 K N 0.238 120.477 120.400 -0.269 0.000 2.144 90 K HA -0.259 4.061 4.320 0.000 0.000 0.209 90 K C 2.101 178.666 176.600 -0.058 0.000 1.047 90 K CA 1.675 57.888 56.287 -0.124 0.000 0.927 90 K CB 0.053 32.500 32.500 -0.089 0.000 0.716 90 K HN 0.297 nan 8.250 nan 0.000 0.454 91 K N 0.036 120.388 120.400 -0.080 0.000 2.001 91 K HA -0.095 4.225 4.320 0.000 0.000 0.208 91 K C 1.943 178.546 176.600 0.005 0.000 1.048 91 K CA 1.591 57.857 56.287 -0.035 0.000 0.932 91 K CB -0.196 32.275 32.500 -0.049 0.000 0.715 91 K HN 0.192 nan 8.250 nan 0.000 0.437 92 V N -0.642 119.261 119.914 -0.018 0.000 3.444 92 V HA 0.038 4.159 4.120 0.000 0.000 0.271 92 V C 0.660 176.921 176.094 0.278 0.000 1.188 92 V CA 0.613 62.955 62.300 0.069 0.000 1.168 92 V CB -0.787 31.043 31.823 0.012 0.000 0.810 92 V HN -0.063 nan 8.190 nan 0.000 0.500 93 F N 0.701 120.644 119.950 -0.011 0.000 2.535 93 F HA 0.812 5.340 4.527 0.001 0.000 0.367 93 F C 0.565 176.367 175.800 0.003 0.000 1.096 93 F CA -2.142 55.859 58.000 0.001 0.000 1.088 93 F CB 1.541 40.544 39.000 0.005 0.000 1.387 93 F HN 0.110 nan 8.300 nan 0.000 0.494 94 E N -0.811 119.481 120.200 0.154 0.000 2.446 94 E HA 0.291 4.642 4.350 0.000 0.000 0.276 94 E C -1.456 175.171 176.600 0.045 0.000 0.969 94 E CA -1.143 55.297 56.400 0.067 0.000 0.800 94 E CB 1.923 31.631 29.700 0.014 0.000 1.341 94 E HN 0.251 nan 8.360 nan 0.000 0.460 95 K N 0.579 120.999 120.400 0.033 0.000 2.504 95 K HA 0.081 4.401 4.320 0.000 0.000 0.278 95 K C 0.799 177.406 176.600 0.012 0.000 1.025 95 K CA 1.410 57.713 56.287 0.028 0.000 1.093 95 K CB -0.079 32.432 32.500 0.019 0.000 0.873 95 K HN 0.819 nan 8.250 nan 0.000 0.483 96 G N 2.558 111.372 108.800 0.024 0.000 2.258 96 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 96 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 96 G C 0.018 174.918 174.900 0.000 0.000 1.006 96 G CA -0.002 45.104 45.100 0.011 0.000 0.620 96 G HN 0.658 nan 8.290 nan 0.000 0.511 97 D N 0.404 120.792 120.400 -0.020 0.000 2.335 97 D HA 0.477 5.117 4.640 0.000 0.000 0.236 97 D C 0.851 177.191 176.300 0.066 0.000 1.297 97 D CA 0.506 54.461 54.000 -0.074 0.000 0.906 97 D CB 0.563 41.184 40.800 -0.299 0.000 1.164 97 D HN 0.418 nan 8.370 nan 0.000 0.469 98 I N 0.300 120.921 120.570 0.084 0.000 2.498 98 I HA 0.263 4.434 4.170 0.000 0.000 0.290 98 I C -0.644 175.630 176.117 0.261 0.000 1.032 98 I CA -0.580 60.811 61.300 0.151 0.000 1.073 98 I CB 1.605 39.641 38.000 0.060 0.000 1.251 98 I HN -0.044 nan 8.210 nan 0.000 0.426 99 L N 6.610 127.978 121.223 0.241 0.000 2.325 99 L HA 0.569 4.909 4.340 0.000 0.000 0.281 99 L C -0.846 176.036 176.870 0.020 0.000 1.004 99 L CA -0.888 54.081 54.840 0.215 0.000 0.823 99 L CB 1.877 44.124 42.059 0.312 0.000 1.236 99 L HN 0.273 nan 8.230 nan 0.000 0.415 100 V N 1.873 121.760 119.914 -0.044 0.000 2.293 100 V HA 0.154 4.274 4.120 0.000 0.000 0.275 100 V C -0.291 175.709 176.094 -0.157 0.000 1.021 100 V CA -0.566 61.619 62.300 -0.192 0.000 0.815 100 V CB 1.487 33.250 31.823 -0.100 0.000 1.025 100 V HN 0.646 nan 8.190 nan 0.000 0.448 101 D N 3.572 123.797 120.400 -0.291 0.000 2.351 101 D HA 0.278 4.918 4.640 0.000 0.000 0.251 101 D C 1.025 177.295 176.300 -0.050 0.000 1.137 101 D CA 0.269 54.231 54.000 -0.063 0.000 0.879 101 D CB 1.686 42.553 40.800 0.112 0.000 1.181 101 D HN 0.633 nan 8.370 nan 0.000 0.448 102 T N -0.009 114.554 114.554 0.015 0.000 3.170 102 T HA 0.321 4.671 4.350 0.000 0.000 0.288 102 T C 0.835 175.568 174.700 0.055 0.000 0.992 102 T CA -0.379 61.742 62.100 0.036 0.000 0.909 102 T CB 0.108 69.007 68.868 0.052 0.000 1.133 102 T HN 0.308 nan 8.240 nan 0.000 0.530 103 G N 1.819 110.658 108.800 0.066 0.000 3.963 103 G HA2 0.352 4.312 3.960 0.000 0.000 0.315 103 G HA3 0.352 4.312 3.960 0.000 0.000 0.315 103 G C 0.138 175.098 174.900 0.101 0.000 1.254 103 G CA -0.757 44.387 45.100 0.074 0.000 1.395 103 G HN 0.298 nan 8.290 nan 0.000 0.538 104 N N -0.368 118.397 118.700 0.107 0.000 2.686 104 N HA -0.195 4.546 4.740 0.000 0.000 0.261 104 N C 0.664 176.320 175.510 0.244 0.000 1.001 104 N CA 1.029 54.170 53.050 0.152 0.000 0.764 104 N CB -0.682 37.879 38.487 0.123 0.000 0.898 104 N HN 0.774 nan 8.380 nan 0.000 0.544 105 A N 0.346 123.288 122.820 0.202 0.000 2.293 105 A HA 0.333 4.653 4.320 0.000 0.000 0.302 105 A C 0.397 178.067 177.584 0.143 0.000 1.119 105 A CA -0.497 51.646 52.037 0.176 0.000 0.823 105 A CB 0.671 19.743 19.000 0.120 0.000 1.097 105 A HN 0.432 nan 8.150 nan 0.000 0.491 106 H N 2.599 121.541 119.070 -0.212 0.000 2.975 106 H HA 0.016 4.572 4.556 0.000 0.000 0.303 106 H C 1.084 176.271 175.328 -0.236 0.000 1.023 106 H CA 0.383 56.189 56.048 -0.403 0.000 1.473 106 H CB 0.156 29.333 29.762 -0.974 0.000 1.498 106 H HN 0.705 nan 8.280 nan 0.000 0.549 107 F N 4.705 124.617 119.950 -0.064 0.000 2.244 107 F HA -0.256 4.271 4.527 0.001 0.000 0.301 107 F C 1.468 177.316 175.800 0.079 0.000 1.050 107 F CA 1.275 59.284 58.000 0.015 0.000 1.345 107 F CB -0.252 38.731 39.000 -0.029 0.000 1.070 107 F HN 0.347 nan 8.300 nan 0.000 0.519 108 K N 0.264 120.222 120.400 -0.737 0.000 2.167 108 K HA -0.100 4.221 4.320 0.000 0.000 0.203 108 K C 1.506 177.962 176.600 -0.240 0.000 1.052 108 K CA 1.220 57.178 56.287 -0.549 0.000 0.956 108 K CB -0.277 31.860 32.500 -0.606 0.000 0.735 108 K HN 0.301 nan 8.250 nan 0.000 0.451 109 D N 1.026 121.309 120.400 -0.194 0.000 2.144 109 D HA -0.129 4.511 4.640 0.000 0.000 0.200 109 D C 2.074 178.339 176.300 -0.058 0.000 0.978 109 D CA 0.974 54.895 54.000 -0.131 0.000 0.833 109 D CB -0.004 40.724 40.800 -0.120 0.000 0.961 109 D HN 0.131 nan 8.370 nan 0.000 0.470 110 Q N 0.381 120.206 119.800 0.041 0.000 2.050 110 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 110 Q C 2.426 178.500 176.000 0.124 0.000 0.980 110 Q CA 1.448 57.363 55.803 0.186 0.000 0.840 110 Q CB -0.976 27.946 28.738 0.308 0.000 0.898 110 Q HN 0.333 nan 8.270 nan 0.000 0.424 111 G N 1.823 110.690 108.800 0.112 0.000 2.469 111 G HA2 -0.328 3.633 3.960 0.000 0.000 0.220 111 G HA3 -0.328 3.633 3.960 0.000 0.000 0.220 111 G C 1.567 176.477 174.900 0.018 0.000 1.136 111 G CA 1.086 46.249 45.100 0.106 0.000 0.759 111 G HN 0.356 nan 8.290 nan 0.000 0.562 112 R N 0.303 120.775 120.500 -0.045 0.000 2.055 112 R HA 0.037 4.377 4.340 0.000 0.000 0.228 112 R C 2.603 178.816 176.300 -0.144 0.000 1.143 112 R CA 1.070 57.119 56.100 -0.084 0.000 0.945 112 R CB -0.506 29.732 30.300 -0.105 0.000 0.841 112 R HN 0.251 nan 8.270 nan 0.000 0.429 113 R N 0.472 120.830 120.500 -0.238 0.000 2.113 113 R HA -0.179 4.161 4.340 0.000 0.000 0.244 113 R C 2.469 178.463 176.300 -0.511 0.000 1.142 113 R CA 1.909 57.733 56.100 -0.460 0.000 0.953 113 R CB -0.612 29.219 30.300 -0.781 0.000 0.860 113 R HN 0.427 nan 8.270 nan 0.000 0.438 114 A N 1.136 123.736 122.820 -0.367 0.000 1.873 114 A HA -0.302 4.018 4.320 0.000 0.000 0.218 114 A C 2.107 179.663 177.584 -0.047 0.000 1.193 114 A CA 1.771 53.763 52.037 -0.076 0.000 0.629 114 A CB -0.629 18.460 19.000 0.149 0.000 0.826 114 A HN 0.408 nan 8.150 nan 0.000 0.447 115 Q N -1.072 118.702 119.800 -0.044 0.000 2.020 115 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 115 Q C 2.443 178.414 176.000 -0.049 0.000 0.982 115 Q CA 1.480 57.268 55.803 -0.026 0.000 0.838 115 Q CB -0.299 28.427 28.738 -0.020 0.000 0.899 115 Q HN 0.656 nan 8.270 nan 0.000 0.423 116 Q N 0.721 120.468 119.800 -0.089 0.000 2.012 116 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 116 Q C 2.303 178.260 176.000 -0.072 0.000 1.009 116 Q CA 1.620 57.370 55.803 -0.089 0.000 0.866 116 Q CB -0.825 27.835 28.738 -0.129 0.000 0.945 116 Q HN 0.416 nan 8.270 nan 0.000 0.414 117 L N 0.613 121.775 121.223 -0.102 0.000 2.042 117 L HA -0.210 4.131 4.340 0.000 0.000 0.210 117 L C 2.404 179.277 176.870 0.005 0.000 1.076 117 L CA 1.347 56.157 54.840 -0.050 0.000 0.749 117 L CB -0.439 41.580 42.059 -0.067 0.000 0.893 117 L HN 0.294 nan 8.230 nan 0.000 0.432 118 E N -0.159 120.048 120.200 0.012 0.000 2.204 118 E HA -0.169 4.181 4.350 0.000 0.000 0.194 118 E C 2.098 178.712 176.600 0.022 0.000 0.989 118 E CA 0.948 57.370 56.400 0.036 0.000 0.824 118 E CB -0.084 29.642 29.700 0.045 0.000 0.756 118 E HN 0.507 nan 8.360 nan 0.000 0.477 119 A N 0.397 123.221 122.820 0.006 0.000 2.208 119 A HA 0.241 4.561 4.320 0.000 0.000 0.209 119 A C 1.884 179.471 177.584 0.004 0.000 1.161 119 A CA 0.811 52.850 52.037 0.003 0.000 0.782 119 A CB 0.174 19.170 19.000 -0.006 0.000 0.816 119 A HN 0.207 nan 8.150 nan 0.000 0.477 120 A N -1.699 121.124 122.820 0.006 0.000 2.430 120 A HA 0.473 4.793 4.320 0.000 0.000 0.243 120 A C 1.486 179.085 177.584 0.025 0.000 1.254 120 A CA 0.824 52.867 52.037 0.009 0.000 0.914 120 A CB -0.641 18.360 19.000 0.000 0.000 0.998 120 A HN 1.685 nan 8.150 nan 0.000 0.515 121 G N -1.106 107.712 108.800 0.031 0.000 2.147 121 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 121 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 121 G C -0.268 174.667 174.900 0.058 0.000 1.005 121 G CA 0.616 45.740 45.100 0.040 0.000 0.713 121 G HN 0.403 nan 8.290 nan 0.000 0.515 122 L N -1.234 120.034 121.223 0.074 0.000 2.301 122 L HA 0.878 5.218 4.340 0.000 0.000 0.264 122 L C 0.539 177.483 176.870 0.123 0.000 1.016 122 L CA -1.179 53.727 54.840 0.110 0.000 0.821 122 L CB 1.601 43.746 42.059 0.143 0.000 1.346 122 L HN 0.163 nan 8.230 nan 0.000 0.429 123 R N 0.268 120.856 120.500 0.147 0.000 2.604 123 R HA 0.689 5.029 4.340 0.000 0.000 0.287 123 R C -1.412 175.040 176.300 0.252 0.000 0.970 123 R CA -0.313 55.885 56.100 0.163 0.000 0.946 123 R CB 1.573 31.941 30.300 0.113 0.000 1.127 123 R HN 0.423 nan 8.270 nan 0.000 0.473 124 F N 1.833 121.820 119.950 0.062 0.000 2.603 124 F HA 0.680 5.207 4.527 0.000 0.000 0.317 124 F C -1.791 174.046 175.800 0.061 0.000 1.066 124 F CA -1.222 56.814 58.000 0.059 0.000 0.941 124 F CB 1.544 40.572 39.000 0.046 0.000 1.291 124 F HN 0.311 nan 8.300 nan 0.000 0.472 125 L N 3.247 124.008 121.223 -0.770 0.000 2.516 125 L HA 0.691 5.031 4.340 0.000 0.000 0.267 125 L C -0.853 175.528 176.870 -0.815 0.000 0.957 125 L CA -0.165 54.364 54.840 -0.520 0.000 0.860 125 L CB 1.950 43.875 42.059 -0.223 0.000 1.265 125 L HN 0.745 nan 8.230 nan 0.000 0.403 126 G N 4.679 113.208 108.800 -0.451 0.000 2.320 126 G HA2 0.548 4.508 3.960 0.000 0.000 0.300 126 G HA3 0.548 4.508 3.960 0.000 0.000 0.300 126 G C -0.831 174.000 174.900 -0.116 0.000 1.126 126 G CA -0.380 44.577 45.100 -0.238 0.000 0.896 126 G HN 0.640 nan 8.290 nan 0.000 0.436 127 M N 4.312 123.870 119.600 -0.071 0.000 2.060 127 M HA 0.443 4.923 4.480 0.000 0.000 0.275 127 M C 0.365 176.713 176.300 0.080 0.000 0.919 127 M CA -0.528 54.777 55.300 0.009 0.000 0.970 127 M CB 1.131 33.725 32.600 -0.010 0.000 1.670 127 M HN 0.582 nan 8.290 nan 0.000 0.440 128 G N 4.282 113.165 108.800 0.138 0.000 2.569 128 G HA2 0.474 4.434 3.960 0.000 0.000 0.249 128 G HA3 0.474 4.434 3.960 0.000 0.000 0.249 128 G C -0.962 173.991 174.900 0.089 0.000 1.216 128 G CA -0.486 44.715 45.100 0.168 0.000 0.845 128 G HN 0.749 nan 8.290 nan 0.000 0.568 129 I N -0.170 120.393 120.570 -0.013 0.000 2.656 129 I HA 0.647 4.818 4.170 0.000 0.000 0.292 129 I C -1.178 174.793 176.117 -0.243 0.000 1.144 129 I CA -0.555 60.596 61.300 -0.248 0.000 1.038 129 I CB 2.043 39.916 38.000 -0.211 0.000 1.244 129 I HN 0.573 nan 8.210 nan 0.000 0.420 130 S N 3.494 118.965 115.700 -0.382 0.000 2.588 130 S HA 0.901 5.371 4.470 0.000 0.000 0.275 130 S C 0.105 174.537 174.600 -0.279 0.000 1.130 130 S CA 0.444 58.476 58.200 -0.280 0.000 0.855 130 S CB 1.894 64.864 63.200 -0.383 0.000 1.116 130 S HN 1.223 nan 8.310 nan 0.000 0.472 131 G N 0.961 109.658 108.800 -0.172 0.000 2.935 131 G HA2 0.357 4.317 3.960 0.000 0.000 0.213 131 G HA3 0.357 4.317 3.960 0.000 0.000 0.213 131 G C 1.042 175.870 174.900 -0.119 0.000 0.984 131 G CA 0.525 45.508 45.100 -0.195 0.000 0.790 131 G HN 2.002 nan 8.290 nan 0.000 0.538 132 G N 0.232 108.997 108.800 -0.057 0.000 2.741 132 G HA2 -0.036 3.924 3.960 0.000 0.000 0.222 132 G HA3 -0.036 3.924 3.960 0.000 0.000 0.222 132 G C 0.595 175.484 174.900 -0.019 0.000 1.364 132 G CA 0.864 45.962 45.100 -0.003 0.000 0.866 132 G HN 1.145 nan 8.290 nan 0.000 0.555 133 E N -0.357 119.849 120.200 0.010 0.000 2.033 133 E HA -0.245 4.106 4.350 0.000 0.000 0.199 133 E C 2.134 178.736 176.600 0.004 0.000 1.011 133 E CA 2.016 58.423 56.400 0.012 0.000 0.815 133 E CB -0.231 29.486 29.700 0.028 0.000 0.755 133 E HN 0.657 nan 8.360 nan 0.000 0.451 134 E N -0.564 119.642 120.200 0.010 0.000 2.038 134 E HA -0.180 4.170 4.350 0.000 0.000 0.195 134 E C 2.105 178.680 176.600 -0.042 0.000 1.000 134 E CA 1.353 57.753 56.400 0.001 0.000 0.803 134 E CB -0.479 29.234 29.700 0.022 0.000 0.750 134 E HN 0.411 nan 8.360 nan 0.000 0.448 135 G N 0.541 109.290 108.800 -0.086 0.000 2.442 135 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 135 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 135 G C 1.647 176.464 174.900 -0.138 0.000 1.141 135 G CA 1.004 46.018 45.100 -0.144 0.000 0.763 135 G HN 0.437 nan 8.290 nan 0.000 0.554 136 A N 0.701 123.456 122.820 -0.107 0.000 1.908 136 A HA -0.051 4.269 4.320 0.000 0.000 0.218 136 A C 2.329 179.884 177.584 -0.049 0.000 1.181 136 A CA 2.212 54.191 52.037 -0.096 0.000 0.627 136 A CB -0.357 18.612 19.000 -0.051 0.000 0.818 136 A HN 0.362 nan 8.150 nan 0.000 0.445 137 R N 0.040 120.527 120.500 -0.020 0.000 2.055 137 R HA 0.036 4.376 4.340 0.000 0.000 0.226 137 R C 1.870 178.164 176.300 -0.011 0.000 1.135 137 R CA 1.919 58.023 56.100 0.007 0.000 0.959 137 R CB -0.360 29.958 30.300 0.030 0.000 0.854 137 R HN 0.457 nan 8.270 nan 0.000 0.431 138 K N -0.785 119.600 120.400 -0.025 0.000 2.439 138 K HA 0.176 4.497 4.320 0.000 0.000 0.197 138 K C -0.287 176.288 176.600 -0.042 0.000 1.041 138 K CA 0.712 56.983 56.287 -0.027 0.000 0.970 138 K CB 0.373 32.857 32.500 -0.027 0.000 0.773 138 K HN 0.427 nan 8.250 nan 0.000 0.479 139 G N 2.658 111.416 108.800 -0.069 0.000 3.306 139 G HA2 -0.081 3.879 3.960 0.000 0.000 0.672 139 G HA3 -0.081 3.879 3.960 0.000 0.000 0.672 139 G C -3.216 171.586 174.900 -0.163 0.000 1.212 139 G CA -0.975 44.075 45.100 -0.083 0.000 1.150 139 G HN -0.124 nan 8.290 nan 0.000 0.509 140 P HA 0.819 nan 4.420 nan 0.000 0.328 140 P C -0.121 176.873 177.300 -0.511 0.000 1.288 140 P CA -0.133 62.716 63.100 -0.418 0.000 0.786 140 P CB 1.561 32.939 31.700 -0.538 0.000 1.388 141 A N -0.703 121.755 122.820 -0.603 0.000 2.325 141 A HA 0.740 5.061 4.320 0.000 0.000 0.333 141 A C -1.085 175.911 177.584 -0.979 0.000 1.155 141 A CA -0.458 51.203 52.037 -0.627 0.000 0.814 141 A CB 0.095 18.746 19.000 -0.582 0.000 1.206 141 A HN 0.363 nan 8.150 nan 0.000 0.482 142 F N 0.037 119.551 119.950 -0.726 0.000 2.532 142 F HA 0.644 5.171 4.527 0.000 0.000 0.321 142 F C -0.875 174.453 175.800 -0.787 0.000 1.089 142 F CA -0.391 57.221 58.000 -0.647 0.000 0.926 142 F CB 2.186 41.028 39.000 -0.264 0.000 1.168 142 F HN 0.406 nan 8.300 nan 0.000 0.459 143 F N 3.112 123.106 119.950 0.074 0.000 2.564 143 F HA 0.454 4.981 4.527 0.000 0.000 0.368 143 F C -2.755 173.012 175.800 -0.055 0.000 1.127 143 F CA -2.756 55.232 58.000 -0.020 0.000 1.170 143 F CB 0.566 39.528 39.000 -0.063 0.000 1.397 143 F HN 0.086 nan 8.300 nan 0.000 0.493 144 P HA 0.689 nan 4.420 nan 0.000 0.285 144 P C -0.222 176.992 177.300 -0.143 0.000 1.269 144 P CA -0.665 62.385 63.100 -0.084 0.000 0.844 144 P CB 2.058 33.669 31.700 -0.149 0.000 1.094 145 G N -1.131 107.599 108.800 -0.117 0.000 2.655 145 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 145 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 145 G C -0.857 174.022 174.900 -0.035 0.000 1.485 145 G CA -0.059 44.977 45.100 -0.106 0.000 0.869 145 G HN 0.818 nan 8.290 nan 0.000 0.540 146 G N -0.482 108.323 108.800 0.007 0.000 2.260 146 G HA2 0.490 4.451 3.960 0.000 0.000 0.250 146 G HA3 0.490 4.451 3.960 0.000 0.000 0.250 146 G C 0.073 175.017 174.900 0.073 0.000 1.340 146 G CA 0.569 45.716 45.100 0.078 0.000 1.056 146 G HN 1.911 nan 8.290 nan 0.000 0.471 147 T N 0.629 115.243 114.554 0.099 0.000 2.866 147 T HA 0.265 4.616 4.350 0.000 0.000 0.293 147 T C 1.657 176.420 174.700 0.105 0.000 1.005 147 T CA 0.627 62.785 62.100 0.097 0.000 1.162 147 T CB 1.261 70.192 68.868 0.105 0.000 0.968 147 T HN 1.494 nan 8.240 nan 0.000 0.530 148 L N 3.255 124.540 121.223 0.102 0.000 2.083 148 L HA -0.106 4.234 4.340 0.000 0.000 0.209 148 L C 2.586 179.562 176.870 0.177 0.000 1.083 148 L CA 2.203 57.130 54.840 0.146 0.000 0.752 148 L CB -1.073 41.058 42.059 0.119 0.000 0.899 148 L HN 0.909 nan 8.230 nan 0.000 0.433 149 S N -0.392 115.378 115.700 0.117 0.000 2.368 149 S HA -0.290 4.180 4.470 0.000 0.000 0.226 149 S C 2.054 176.707 174.600 0.088 0.000 1.044 149 S CA 2.177 60.430 58.200 0.088 0.000 1.062 149 S CB -2.031 61.209 63.200 0.067 0.000 0.931 149 S HN 0.534 nan 8.310 nan 0.000 0.440 150 V N -0.536 119.441 119.914 0.106 0.000 2.295 150 V HA -0.116 4.004 4.120 0.000 0.000 0.246 150 V C 2.185 178.352 176.094 0.122 0.000 1.049 150 V CA 1.559 63.913 62.300 0.089 0.000 1.024 150 V CB -1.842 30.032 31.823 0.085 0.000 0.648 150 V HN 0.747 nan 8.190 nan 0.000 0.447 151 W N 1.540 122.819 121.300 -0.036 0.000 2.289 151 W HA -0.371 4.289 4.660 0.000 0.000 0.331 151 W C 2.394 178.884 176.519 -0.049 0.000 1.283 151 W CA 2.642 59.958 57.345 -0.050 0.000 1.252 151 W CB -0.304 29.136 29.460 -0.033 0.000 1.153 151 W HN 0.438 nan 8.180 nan 0.000 0.467 152 E N 0.700 120.790 120.200 -0.183 0.000 2.331 152 E HA -0.221 4.129 4.350 0.000 0.000 0.199 152 E C 1.849 178.279 176.600 -0.284 0.000 1.008 152 E CA 1.661 57.845 56.400 -0.361 0.000 0.843 152 E CB -0.374 29.252 29.700 -0.125 0.000 0.761 152 E HN 0.298 nan 8.360 nan 0.000 0.507 153 E N -0.502 119.591 120.200 -0.178 0.000 2.299 153 E HA -0.012 4.338 4.350 0.000 0.000 0.193 153 E C 1.881 178.371 176.600 -0.184 0.000 0.998 153 E CA 0.488 56.804 56.400 -0.139 0.000 0.851 153 E CB 0.174 29.831 29.700 -0.073 0.000 0.795 153 E HN 0.410 nan 8.360 nan 0.000 0.492 154 I N 0.127 120.546 120.570 -0.252 0.000 4.035 154 I HA 0.011 4.181 4.170 0.000 0.000 0.321 154 I C 2.360 178.201 176.117 -0.459 0.000 1.289 154 I CA -0.040 61.093 61.300 -0.278 0.000 1.236 154 I CB 0.235 38.139 38.000 -0.160 0.000 1.076 154 I HN -0.094 nan 8.210 nan 0.000 0.418 155 R N 1.643 121.677 120.500 -0.776 0.000 2.140 155 R HA -0.222 4.119 4.340 0.000 0.000 0.250 155 R C -0.805 175.195 176.300 -0.500 0.000 1.150 155 R CA 2.391 57.884 56.100 -1.012 0.000 0.966 155 R CB -1.213 28.371 30.300 -1.192 0.000 0.869 155 R HN 0.287 nan 8.270 nan 0.000 0.445 156 P HA -0.134 nan 4.420 nan 0.000 0.214 156 P C 1.143 178.351 177.300 -0.154 0.000 1.162 156 P CA 1.459 64.476 63.100 -0.138 0.000 0.879 156 P CB -0.039 31.651 31.700 -0.018 0.000 0.786 157 I N -0.659 119.698 120.570 -0.354 0.000 2.226 157 I HA -0.191 3.979 4.170 0.000 0.000 0.245 157 I C 2.256 178.107 176.117 -0.444 0.000 1.100 157 I CA 1.382 62.291 61.300 -0.652 0.000 1.374 157 I CB -0.993 36.570 38.000 -0.729 0.000 1.057 157 I HN -0.121 nan 8.210 nan 0.000 0.413 158 V N -1.688 117.966 119.914 -0.434 0.000 2.548 158 V HA -0.128 3.993 4.120 0.000 0.000 0.249 158 V C 2.056 177.994 176.094 -0.261 0.000 1.055 158 V CA 1.309 63.281 62.300 -0.547 0.000 1.065 158 V CB -0.838 30.551 31.823 -0.724 0.000 0.681 158 V HN 0.394 nan 8.190 nan 0.000 0.462 159 E N 1.559 121.663 120.200 -0.160 0.000 2.028 159 E HA -0.058 4.292 4.350 0.000 0.000 0.190 159 E C 2.439 179.046 176.600 0.011 0.000 0.984 159 E CA 1.288 57.669 56.400 -0.031 0.000 0.800 159 E CB -0.389 29.286 29.700 -0.042 0.000 0.758 159 E HN 0.661 nan 8.360 nan 0.000 0.448 160 A N 1.425 124.247 122.820 0.003 0.000 1.978 160 A HA -0.119 4.202 4.320 0.000 0.000 0.220 160 A C 2.291 179.910 177.584 0.058 0.000 1.170 160 A CA 1.808 53.883 52.037 0.062 0.000 0.636 160 A CB -0.398 18.705 19.000 0.171 0.000 0.810 160 A HN 0.283 nan 8.150 nan 0.000 0.448 161 A N -0.754 122.090 122.820 0.039 0.000 2.030 161 A HA 0.597 4.917 4.320 0.000 0.000 0.215 161 A C 1.480 179.172 177.584 0.179 0.000 1.164 161 A CA 0.815 52.910 52.037 0.097 0.000 0.697 161 A CB -0.700 18.362 19.000 0.104 0.000 0.827 161 A HN 0.967 nan 8.150 nan 0.000 0.457 162 A N 0.039 123.025 122.820 0.277 0.000 2.366 162 A HA 0.581 4.901 4.320 0.000 0.000 0.249 162 A C 0.788 178.416 177.584 0.073 0.000 1.084 162 A CA 0.113 52.294 52.037 0.240 0.000 0.794 162 A CB -0.231 18.978 19.000 0.349 0.000 1.034 162 A HN 1.299 nan 8.150 nan 0.000 0.491 163 A N 1.194 124.011 122.820 -0.006 0.000 2.445 163 A HA 0.487 4.807 4.320 0.000 0.000 0.242 163 A C 0.132 177.726 177.584 0.017 0.000 1.075 163 A CA 0.112 52.140 52.037 -0.015 0.000 0.777 163 A CB -0.096 18.869 19.000 -0.058 0.000 1.013 163 A HN 0.680 nan 8.150 nan 0.000 0.493 164 K N 1.105 121.518 120.400 0.021 0.000 2.206 164 K HA 0.608 4.928 4.320 0.000 0.000 0.264 164 K C 0.110 176.730 176.600 0.033 0.000 0.967 164 K CA 0.151 56.458 56.287 0.033 0.000 0.844 164 K CB 1.897 34.416 32.500 0.033 0.000 1.099 164 K HN 0.827 nan 8.250 nan 0.000 0.441 165 A N 1.824 124.669 122.820 0.042 0.000 2.271 165 A HA 0.199 4.519 4.320 0.000 0.000 0.288 165 A C 0.425 178.034 177.584 0.042 0.000 1.094 165 A CA -0.400 51.664 52.037 0.045 0.000 0.828 165 A CB 0.204 19.237 19.000 0.055 0.000 1.091 165 A HN 0.831 nan 8.150 nan 0.000 0.493 166 D N 0.668 121.094 120.400 0.043 0.000 2.370 166 D HA -0.260 4.380 4.640 0.000 0.000 0.190 166 D C 1.074 177.396 176.300 0.037 0.000 1.019 166 D CA 2.575 56.600 54.000 0.041 0.000 0.869 166 D CB -0.577 40.250 40.800 0.045 0.000 0.944 166 D HN 0.823 nan 8.370 nan 0.000 0.456 167 D N -1.263 119.158 120.400 0.035 0.000 2.390 167 D HA 0.192 4.833 4.640 0.000 0.000 0.235 167 D C 1.452 177.772 176.300 0.033 0.000 1.040 167 D CA 0.895 54.914 54.000 0.032 0.000 0.923 167 D CB -0.357 40.461 40.800 0.030 0.000 0.886 167 D HN 0.356 nan 8.370 nan 0.000 0.532 168 G N 0.190 109.011 108.800 0.035 0.000 2.184 168 G HA2 -0.389 3.571 3.960 0.000 0.000 0.264 168 G HA3 -0.389 3.571 3.960 0.000 0.000 0.264 168 G C 0.379 175.302 174.900 0.039 0.000 0.975 168 G CA -0.124 44.996 45.100 0.034 0.000 0.642 168 G HN 0.418 nan 8.290 nan 0.000 0.536 169 R N 1.505 122.032 120.500 0.044 0.000 2.491 169 R HA 0.355 4.695 4.340 0.000 0.000 0.283 169 R C -1.997 174.340 176.300 0.062 0.000 1.072 169 R CA -1.027 55.105 56.100 0.054 0.000 1.048 169 R CB 0.741 31.075 30.300 0.057 0.000 0.983 169 R HN 0.217 nan 8.270 nan 0.000 0.450 170 P HA 0.082 nan 4.420 nan 0.000 0.277 170 P C -0.460 176.897 177.300 0.095 0.000 1.240 170 P CA -0.430 62.718 63.100 0.080 0.000 0.798 170 P CB 0.836 32.588 31.700 0.087 0.000 0.979 171 C N 2.960 122.310 119.300 0.082 0.000 3.247 171 C HA 0.312 4.773 4.460 0.000 0.000 0.573 171 C C 0.530 175.565 174.990 0.076 0.000 1.106 171 C CA -0.079 58.982 59.018 0.071 0.000 1.209 171 C CB -2.318 25.430 27.740 0.012 0.000 1.460 171 C HN 0.247 nan 8.230 nan 0.000 0.634 172 V N -0.293 119.697 119.914 0.126 0.000 3.048 172 V HA 0.881 5.001 4.120 0.000 0.000 0.303 172 V C -0.426 175.742 176.094 0.123 0.000 1.214 172 V CA -0.353 62.031 62.300 0.140 0.000 0.984 172 V CB 1.939 33.913 31.823 0.253 0.000 1.054 172 V HN 0.331 nan 8.190 nan 0.000 0.430 173 T N 2.448 116.977 114.554 -0.043 0.000 2.893 173 T HA 0.482 4.832 4.350 0.000 0.000 0.337 173 T C -1.484 172.882 174.700 -0.557 0.000 1.587 173 T CA -0.489 61.509 62.100 -0.170 0.000 1.066 173 T CB 1.537 70.388 68.868 -0.029 0.000 1.414 173 T HN 0.875 nan 8.240 nan 0.000 0.488 174 M N 4.046 123.150 119.600 -0.827 0.000 2.194 174 M HA 0.410 4.891 4.480 0.000 0.000 0.347 174 M C 1.050 177.119 176.300 -0.384 0.000 1.439 174 M CA -0.005 54.770 55.300 -0.874 0.000 1.131 174 M CB 0.123 32.140 32.600 -0.972 0.000 1.733 174 M HN 0.522 nan 8.290 nan 0.000 0.467 175 N N 2.865 121.397 118.700 -0.279 0.000 2.446 175 N HA 0.183 4.923 4.740 0.000 0.000 0.179 175 N C 0.665 176.089 175.510 -0.143 0.000 1.054 175 N CA 0.861 53.814 53.050 -0.163 0.000 0.905 175 N CB 0.384 38.797 38.487 -0.123 0.000 0.973 175 N HN 0.849 nan 8.380 nan 0.000 0.448 176 G N -0.154 108.567 108.800 -0.131 0.000 2.339 176 G HA2 0.031 3.992 3.960 0.000 0.000 0.275 176 G HA3 0.031 3.992 3.960 0.000 0.000 0.275 176 G C -0.866 174.033 174.900 -0.003 0.000 1.323 176 G CA -0.116 44.965 45.100 -0.032 0.000 0.927 176 G HN 0.240 nan 8.290 nan 0.000 0.486 177 S N -0.778 114.990 115.700 0.113 0.000 2.666 177 S HA 0.777 5.247 4.470 0.000 0.000 0.279 177 S C 1.787 176.492 174.600 0.175 0.000 1.149 177 S CA 0.750 59.029 58.200 0.130 0.000 1.020 177 S CB 0.808 64.100 63.200 0.152 0.000 1.127 177 S HN 2.807 nan 8.310 nan 0.000 0.537 178 G N 1.010 109.925 108.800 0.191 0.000 2.700 178 G HA2 -0.272 3.689 3.960 0.000 0.000 0.350 178 G HA3 -0.272 3.689 3.960 0.000 0.000 0.350 178 G C 0.870 175.893 174.900 0.206 0.000 1.250 178 G CA 0.623 45.861 45.100 0.230 0.000 0.978 178 G HN 1.856 nan 8.290 nan 0.000 0.551 179 G N 0.274 109.235 108.800 0.269 0.000 3.314 179 G HA2 0.548 4.508 3.960 0.000 0.000 0.238 179 G HA3 0.548 4.508 3.960 0.000 0.000 0.238 179 G C 1.547 176.388 174.900 -0.098 0.000 1.184 179 G CA 1.492 46.719 45.100 0.212 0.000 0.806 179 G HN 1.474 nan 8.290 nan 0.000 0.536 180 A N 0.794 123.357 122.820 -0.430 0.000 1.948 180 A HA 0.042 4.362 4.320 0.000 0.000 0.220 180 A C 2.573 179.866 177.584 -0.485 0.000 1.177 180 A CA 2.167 53.599 52.037 -1.008 0.000 0.636 180 A CB -0.673 17.870 19.000 -0.761 0.000 0.815 180 A HN 0.474 nan 8.150 nan 0.000 0.449 181 G N -1.137 107.532 108.800 -0.219 0.000 2.394 181 G HA2 -0.065 3.896 3.960 0.000 0.000 0.215 181 G HA3 -0.065 3.896 3.960 0.000 0.000 0.215 181 G C 1.756 176.640 174.900 -0.028 0.000 1.165 181 G CA 1.179 46.236 45.100 -0.072 0.000 0.784 181 G HN 0.511 nan 8.290 nan 0.000 0.535 182 S N -0.583 115.109 115.700 -0.013 0.000 2.428 182 S HA -0.134 4.337 4.470 0.000 0.000 0.230 182 S C 2.245 176.841 174.600 -0.007 0.000 1.014 182 S CA 0.840 59.066 58.200 0.042 0.000 0.957 182 S CB -0.391 62.883 63.200 0.124 0.000 0.784 182 S HN 0.536 nan 8.310 nan 0.000 0.499 183 C N 1.448 120.679 119.300 -0.115 0.000 2.453 183 C HA -0.001 4.459 4.460 0.000 0.000 0.277 183 C C 2.576 177.489 174.990 -0.127 0.000 1.262 183 C CA 0.624 59.509 59.018 -0.222 0.000 1.718 183 C CB -1.266 26.139 27.740 -0.558 0.000 2.031 183 C HN 0.391 nan 8.230 nan 0.000 0.480 184 V N 1.494 121.303 119.914 -0.176 0.000 2.332 184 V HA -0.214 3.906 4.120 0.000 0.000 0.248 184 V C 2.802 178.706 176.094 -0.317 0.000 1.055 184 V CA 2.222 64.421 62.300 -0.168 0.000 1.038 184 V CB -0.815 30.886 31.823 -0.203 0.000 0.651 184 V HN 0.535 nan 8.190 nan 0.000 0.450 185 K N -0.604 119.587 120.400 -0.349 0.000 2.097 185 K HA -0.116 4.205 4.320 0.000 0.000 0.206 185 K C 2.179 178.682 176.600 -0.161 0.000 1.049 185 K CA 1.618 57.716 56.287 -0.316 0.000 0.933 185 K CB -0.237 32.238 32.500 -0.042 0.000 0.717 185 K HN 0.410 nan 8.250 nan 0.000 0.442 186 M N -0.644 118.860 119.600 -0.160 0.000 2.067 186 M HA -0.217 4.263 4.480 0.000 0.000 0.260 186 M C 1.925 177.967 176.300 -0.431 0.000 1.069 186 M CA 1.753 56.894 55.300 -0.266 0.000 1.117 186 M CB -0.361 32.047 32.600 -0.321 0.000 1.334 186 M HN 0.084 nan 8.290 nan 0.000 0.407 187 Y N -1.320 118.902 120.300 -0.130 0.000 2.373 187 Y HA -0.228 4.322 4.550 0.001 0.000 0.293 187 Y C 2.385 178.203 175.900 -0.136 0.000 1.129 187 Y CA 1.792 59.804 58.100 -0.147 0.000 1.226 187 Y CB -0.946 37.423 38.460 -0.152 0.000 1.000 187 Y HN 0.428 nan 8.280 nan 0.000 0.549 188 H N -0.335 118.657 119.070 -0.130 0.000 2.293 188 H HA -0.142 4.415 4.556 0.000 0.000 0.300 188 H C 1.958 177.208 175.328 -0.129 0.000 1.082 188 H CA 2.085 58.042 56.048 -0.151 0.000 1.308 188 H CB -0.176 29.287 29.762 -0.499 0.000 1.375 188 H HN 0.036 nan 8.280 nan 0.000 0.495 189 N N -0.173 118.527 118.700 0.001 0.000 2.289 189 N HA -0.139 4.602 4.740 0.000 0.000 0.184 189 N C 1.949 177.326 175.510 -0.221 0.000 1.016 189 N CA 1.131 54.157 53.050 -0.040 0.000 0.872 189 N CB -0.336 38.132 38.487 -0.033 0.000 0.973 189 N HN 0.335 nan 8.380 nan 0.000 0.433 190 S N -0.891 114.627 115.700 -0.303 0.000 2.387 190 S HA 0.016 4.486 4.470 0.000 0.000 0.226 190 S C 1.898 176.387 174.600 -0.185 0.000 1.026 190 S CA 1.239 59.242 58.200 -0.327 0.000 0.972 190 S CB -0.441 62.602 63.200 -0.263 0.000 0.814 190 S HN 0.482 nan 8.310 nan 0.000 0.477 191 G N 0.655 109.330 108.800 -0.208 0.000 2.403 191 G HA2 -0.157 3.804 3.960 0.000 0.000 0.216 191 G HA3 -0.157 3.804 3.960 0.000 0.000 0.216 191 G C 1.253 176.019 174.900 -0.223 0.000 1.154 191 G CA 0.807 45.747 45.100 -0.266 0.000 0.784 191 G HN 0.628 nan 8.290 nan 0.000 0.538 192 E N -0.598 119.484 120.200 -0.196 0.000 2.058 192 E HA -0.211 4.139 4.350 0.000 0.000 0.194 192 E C 2.082 178.721 176.600 0.066 0.000 0.997 192 E CA 0.902 57.256 56.400 -0.077 0.000 0.801 192 E CB -0.250 29.416 29.700 -0.056 0.000 0.746 192 E HN 0.456 nan 8.360 nan 0.000 0.450 193 Y N 0.451 120.677 120.300 -0.123 0.000 2.097 193 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 193 Y C 2.431 178.277 175.900 -0.090 0.000 1.152 193 Y CA 1.371 59.416 58.100 -0.092 0.000 1.136 193 Y CB -1.027 37.370 38.460 -0.105 0.000 0.975 193 Y HN 0.194 nan 8.280 nan 0.000 0.498 194 A N 0.003 122.858 122.820 0.059 0.000 1.883 194 A HA -0.186 4.134 4.320 0.000 0.000 0.217 194 A C 2.299 179.836 177.584 -0.078 0.000 1.186 194 A CA 2.086 54.102 52.037 -0.036 0.000 0.624 194 A CB -1.127 17.812 19.000 -0.101 0.000 0.822 194 A HN 0.486 nan 8.150 nan 0.000 0.444 195 I N -0.587 119.926 120.570 -0.095 0.000 2.353 195 I HA -0.195 3.976 4.170 0.000 0.000 0.248 195 I C 2.327 178.457 176.117 0.021 0.000 1.119 195 I CA 0.746 61.987 61.300 -0.098 0.000 1.417 195 I CB -0.400 37.551 38.000 -0.082 0.000 1.078 195 I HN 0.263 nan 8.210 nan 0.000 0.421 196 L N 0.428 121.704 121.223 0.089 0.000 2.042 196 L HA -0.259 4.081 4.340 0.000 0.000 0.210 196 L C 2.751 179.678 176.870 0.095 0.000 1.076 196 L CA 1.418 56.346 54.840 0.147 0.000 0.749 196 L CB -0.555 41.521 42.059 0.028 0.000 0.893 196 L HN 0.288 nan 8.230 nan 0.000 0.432 197 Q N 0.666 120.473 119.800 0.011 0.000 2.124 197 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 197 Q C 1.998 177.992 176.000 -0.010 0.000 0.977 197 Q CA 1.766 57.572 55.803 0.004 0.000 0.850 197 Q CB -0.300 28.432 28.738 -0.010 0.000 0.901 197 Q HN 0.498 nan 8.270 nan 0.000 0.429 198 I N -1.056 119.450 120.570 -0.106 0.000 2.226 198 I HA -0.266 3.905 4.170 0.000 0.000 0.245 198 I C 1.668 177.656 176.117 -0.214 0.000 1.100 198 I CA 1.260 62.428 61.300 -0.220 0.000 1.374 198 I CB -0.343 37.419 38.000 -0.396 0.000 1.057 198 I HN 0.329 nan 8.210 nan 0.000 0.413 199 W N 0.676 122.008 121.300 0.054 0.000 2.358 199 W HA -0.091 4.569 4.660 0.000 0.000 0.303 199 W C 2.651 179.225 176.519 0.091 0.000 1.208 199 W CA 1.017 58.410 57.345 0.080 0.000 1.274 199 W CB -0.956 28.529 29.460 0.041 0.000 1.138 199 W HN 0.100 nan 8.180 nan 0.000 0.515 200 G N 0.462 109.414 108.800 0.254 0.000 2.440 200 G HA2 -0.287 3.674 3.960 0.000 0.000 0.218 200 G HA3 -0.287 3.674 3.960 0.000 0.000 0.218 200 G C 1.230 176.261 174.900 0.218 0.000 1.154 200 G CA 1.319 46.540 45.100 0.201 0.000 0.767 200 G HN 0.315 nan 8.290 nan 0.000 0.552 201 E N -0.161 120.123 120.200 0.139 0.000 2.077 201 E HA -0.084 4.267 4.350 0.000 0.000 0.193 201 E C 2.764 179.442 176.600 0.130 0.000 0.989 201 E CA 0.942 57.408 56.400 0.109 0.000 0.800 201 E CB -0.152 29.582 29.700 0.057 0.000 0.746 201 E HN 0.300 nan 8.360 nan 0.000 0.452 202 V N 1.334 121.345 119.914 0.162 0.000 2.332 202 V HA -0.278 3.842 4.120 0.000 0.000 0.248 202 V C 2.032 178.246 176.094 0.200 0.000 1.055 202 V CA 1.900 64.320 62.300 0.199 0.000 1.038 202 V CB -0.578 31.433 31.823 0.314 0.000 0.651 202 V HN 0.248 nan 8.190 nan 0.000 0.450 203 F N 1.369 121.375 119.950 0.093 0.000 2.065 203 F HA -0.240 4.287 4.527 0.000 0.000 0.298 203 F C 2.338 178.144 175.800 0.011 0.000 1.112 203 F CA 2.269 60.291 58.000 0.037 0.000 1.212 203 F CB -0.647 38.374 39.000 0.035 0.000 0.975 203 F HN 0.188 nan 8.300 nan 0.000 0.476 204 D N 0.611 121.011 120.400 0.001 0.000 2.106 204 D HA -0.231 4.409 4.640 0.000 0.000 0.191 204 D C 2.425 178.650 176.300 -0.125 0.000 0.997 204 D CA 2.169 56.101 54.000 -0.113 0.000 0.834 204 D CB -0.375 40.440 40.800 0.025 0.000 0.956 204 D HN 0.417 nan 8.370 nan 0.000 0.448 205 I N 0.523 121.068 120.570 -0.042 0.000 2.163 205 I HA -0.281 3.889 4.170 0.000 0.000 0.243 205 I C 2.564 178.647 176.117 -0.057 0.000 1.085 205 I CA 0.757 62.040 61.300 -0.029 0.000 1.347 205 I CB -0.238 37.773 38.000 0.017 0.000 1.044 205 I HN 0.029 nan 8.210 nan 0.000 0.408 206 L N -0.074 121.104 121.223 -0.076 0.000 2.141 206 L HA -0.126 4.215 4.340 0.000 0.000 0.209 206 L C 2.780 179.558 176.870 -0.152 0.000 1.094 206 L CA 0.817 55.602 54.840 -0.091 0.000 0.763 206 L CB -0.565 41.440 42.059 -0.089 0.000 0.908 206 L HN 0.186 nan 8.230 nan 0.000 0.437 207 R N 0.352 120.689 120.500 -0.273 0.000 2.081 207 R HA -0.080 4.261 4.340 0.000 0.000 0.235 207 R C 2.332 178.526 176.300 -0.177 0.000 1.131 207 R CA 1.463 57.375 56.100 -0.313 0.000 0.960 207 R CB -0.851 29.129 30.300 -0.533 0.000 0.856 207 R HN 0.343 nan 8.270 nan 0.000 0.436 208 A N 0.944 123.682 122.820 -0.136 0.000 1.933 208 A HA -0.083 4.237 4.320 0.000 0.000 0.218 208 A C 2.085 179.655 177.584 -0.023 0.000 1.175 208 A CA 1.222 53.218 52.037 -0.068 0.000 0.628 208 A CB -0.364 18.608 19.000 -0.046 0.000 0.814 208 A HN 0.204 nan 8.150 nan 0.000 0.444 209 M N -1.162 118.431 119.600 -0.012 0.000 2.659 209 M HA 0.146 4.626 4.480 0.000 0.000 0.243 209 M C 1.336 177.646 176.300 0.017 0.000 1.111 209 M CA 0.831 56.160 55.300 0.050 0.000 1.070 209 M CB 0.158 32.803 32.600 0.076 0.000 1.525 209 M HN 0.650 nan 8.290 nan 0.000 0.517 210 G N 0.284 109.066 108.800 -0.031 0.000 2.201 210 G HA2 -0.187 3.773 3.960 0.000 0.000 0.212 210 G HA3 -0.187 3.773 3.960 0.000 0.000 0.212 210 G C -0.190 174.675 174.900 -0.057 0.000 0.994 210 G CA -0.635 44.441 45.100 -0.040 0.000 0.644 210 G HN 0.256 nan 8.290 nan 0.000 0.508 211 L N 2.289 123.465 121.223 -0.078 0.000 2.417 211 L HA 0.493 4.833 4.340 0.000 0.000 0.268 211 L C 0.827 177.623 176.870 -0.123 0.000 1.158 211 L CA -0.564 54.223 54.840 -0.089 0.000 0.819 211 L CB 0.710 42.711 42.059 -0.097 0.000 1.112 211 L HN 0.537 nan 8.230 nan 0.000 0.458 212 N N 1.181 119.818 118.700 -0.105 0.000 2.458 212 N HA 0.118 4.859 4.740 0.000 0.000 0.271 212 N C 0.468 175.842 175.510 -0.226 0.000 1.210 212 N CA -0.515 52.450 53.050 -0.141 0.000 0.978 212 N CB 0.209 38.669 38.487 -0.044 0.000 1.206 212 N HN 0.400 nan 8.380 nan 0.000 0.536 213 N N 0.085 118.505 118.700 -0.466 0.000 2.091 213 N HA -0.168 4.573 4.740 0.000 0.000 0.193 213 N C 0.474 175.821 175.510 -0.272 0.000 1.021 213 N CA 1.516 54.257 53.050 -0.515 0.000 0.862 213 N CB -0.215 37.511 38.487 -1.269 0.000 1.018 213 N HN 0.572 nan 8.380 nan 0.000 0.429 214 D N 0.190 120.488 120.400 -0.170 0.000 2.183 214 D HA -0.064 4.576 4.640 0.000 0.000 0.203 214 D C 1.541 177.826 176.300 -0.024 0.000 0.969 214 D CA 0.691 54.697 54.000 0.010 0.000 0.842 214 D CB -0.102 40.780 40.800 0.137 0.000 0.957 214 D HN 0.448 nan 8.370 nan 0.000 0.484 215 E N 0.190 120.362 120.200 -0.047 0.000 2.152 215 E HA -0.112 4.238 4.350 0.000 0.000 0.192 215 E C 2.317 178.864 176.600 -0.088 0.000 0.983 215 E CA 0.706 57.071 56.400 -0.058 0.000 0.818 215 E CB 0.159 29.825 29.700 -0.056 0.000 0.758 215 E HN 0.226 nan 8.360 nan 0.000 0.467 216 V N -0.655 119.205 119.914 -0.088 0.000 2.358 216 V HA -0.112 4.008 4.120 0.000 0.000 0.246 216 V C 2.274 178.303 176.094 -0.108 0.000 1.047 216 V CA 1.594 63.836 62.300 -0.097 0.000 1.035 216 V CB -0.670 31.145 31.823 -0.013 0.000 0.658 216 V HN 0.195 nan 8.190 nan 0.000 0.452 217 A N 1.013 123.792 122.820 -0.068 0.000 1.917 217 A HA -0.115 4.206 4.320 0.000 0.000 0.219 217 A C 2.560 180.091 177.584 -0.088 0.000 1.182 217 A CA 3.002 54.999 52.037 -0.067 0.000 0.633 217 A CB -1.328 17.650 19.000 -0.037 0.000 0.819 217 A HN 1.149 nan 8.150 nan 0.000 0.448 218 A N -0.885 121.883 122.820 -0.086 0.000 1.972 218 A HA 0.020 4.340 4.320 0.000 0.000 0.219 218 A C 2.230 179.723 177.584 -0.151 0.000 1.169 218 A CA 1.787 53.771 52.037 -0.088 0.000 0.635 218 A CB -0.791 18.168 19.000 -0.069 0.000 0.810 218 A HN 0.405 nan 8.150 nan 0.000 0.446 219 V N 0.169 119.934 119.914 -0.247 0.000 2.307 219 V HA -0.223 3.898 4.120 0.000 0.000 0.245 219 V C 2.549 178.277 176.094 -0.609 0.000 1.045 219 V CA 1.857 63.861 62.300 -0.493 0.000 1.024 219 V CB -0.695 30.757 31.823 -0.618 0.000 0.651 219 V HN 0.585 nan 8.190 nan 0.000 0.449 220 L N -0.373 120.638 121.223 -0.353 0.000 2.046 220 L HA -0.195 4.145 4.340 0.000 0.000 0.208 220 L C 2.564 179.449 176.870 0.024 0.000 1.077 220 L CA 1.795 56.579 54.840 -0.093 0.000 0.747 220 L CB -0.712 41.300 42.059 -0.078 0.000 0.896 220 L HN 0.335 nan 8.230 nan 0.000 0.432 221 E N 0.749 120.923 120.200 -0.043 0.000 2.070 221 E HA -0.305 4.045 4.350 0.000 0.000 0.197 221 E C 1.722 178.349 176.600 0.044 0.000 1.004 221 E CA 1.983 58.381 56.400 -0.003 0.000 0.805 221 E CB -0.066 29.616 29.700 -0.029 0.000 0.744 221 E HN 0.500 nan 8.360 nan 0.000 0.451 222 D N -1.452 118.959 120.400 0.019 0.000 2.149 222 D HA -0.163 4.477 4.640 0.000 0.000 0.201 222 D C 1.358 177.802 176.300 0.240 0.000 0.972 222 D CA 1.097 55.142 54.000 0.074 0.000 0.835 222 D CB -0.126 40.681 40.800 0.012 0.000 0.966 222 D HN 0.247 nan 8.370 nan 0.000 0.476 223 W N 1.559 122.880 121.300 0.035 0.000 2.374 223 W HA -0.002 4.659 4.660 0.000 0.000 0.288 223 W C 2.341 178.955 176.519 0.157 0.000 1.218 223 W CA 0.587 58.007 57.345 0.124 0.000 1.245 223 W CB -0.874 28.754 29.460 0.279 0.000 1.126 223 W HN 0.122 nan 8.180 nan 0.000 0.545 224 K N 0.789 121.379 120.400 0.317 0.000 2.002 224 K HA -0.194 4.127 4.320 0.000 0.000 0.209 224 K C 2.335 179.023 176.600 0.146 0.000 1.048 224 K CA 2.315 58.718 56.287 0.194 0.000 0.930 224 K CB -0.494 32.074 32.500 0.113 0.000 0.714 224 K HN 0.032 nan 8.250 nan 0.000 0.438 225 S N 0.647 116.418 115.700 0.118 0.000 2.419 225 S HA -0.111 4.359 4.470 0.000 0.000 0.233 225 S C 1.586 176.229 174.600 0.072 0.000 1.016 225 S CA 0.987 59.234 58.200 0.078 0.000 0.974 225 S CB -0.235 63.000 63.200 0.057 0.000 0.786 225 S HN 0.291 nan 8.310 nan 0.000 0.492 226 K N 1.033 121.492 120.400 0.099 0.000 2.515 226 K HA -0.018 4.302 4.320 0.000 0.000 0.196 226 K C 1.169 177.825 176.600 0.094 0.000 1.038 226 K CA 0.696 57.028 56.287 0.074 0.000 0.967 226 K CB -0.397 32.124 32.500 0.036 0.000 0.780 226 K HN 0.631 nan 8.250 nan 0.000 0.483 227 N N -0.991 117.767 118.700 0.096 0.000 2.292 227 N HA -0.338 4.402 4.740 0.000 0.000 0.219 227 N C 1.024 176.533 175.510 -0.002 0.000 1.011 227 N CA 1.331 54.394 53.050 0.022 0.000 2.776 227 N CB -1.527 36.911 38.487 -0.082 0.000 0.819 227 N HN 0.183 nan 8.380 nan 0.000 0.457 228 F N 0.520 120.390 119.950 -0.132 0.000 2.147 228 F HA -0.061 4.466 4.527 0.001 0.000 0.301 228 F C 1.520 177.389 175.800 0.114 0.000 1.084 228 F CA 1.627 59.570 58.000 -0.096 0.000 1.268 228 F CB -0.093 38.907 39.000 0.001 0.000 1.009 228 F HN 0.259 nan 8.300 nan 0.000 0.486 229 L N 0.325 121.719 121.223 0.285 0.000 2.628 229 L HA 0.130 4.471 4.340 0.000 0.000 0.229 229 L C 0.589 177.614 176.870 0.257 0.000 1.137 229 L CA 0.298 55.295 54.840 0.262 0.000 0.909 229 L CB -1.318 40.963 42.059 0.369 0.000 1.137 229 L HN -0.110 nan 8.230 nan 0.000 0.470 230 K N 1.150 121.676 120.400 0.209 0.000 2.437 230 K HA 0.146 4.466 4.320 0.000 0.000 0.277 230 K C 0.089 176.806 176.600 0.195 0.000 1.073 230 K CA 0.388 56.783 56.287 0.180 0.000 1.105 230 K CB 0.142 32.736 32.500 0.157 0.000 0.881 230 K HN 0.346 nan 8.250 nan 0.000 0.475 231 S N 2.549 118.347 115.700 0.163 0.000 2.567 231 S HA 0.078 4.548 4.470 0.000 0.000 0.270 231 S C 0.087 174.778 174.600 0.151 0.000 1.152 231 S CA -1.003 57.311 58.200 0.190 0.000 0.835 231 S CB 0.386 63.733 63.200 0.245 0.000 1.115 231 S HN 0.588 nan 8.310 nan 0.000 0.459 232 Y N 1.825 122.162 120.300 0.063 0.000 2.097 232 Y HA -0.082 4.468 4.550 0.000 0.000 0.282 232 Y C 2.294 178.177 175.900 -0.029 0.000 1.152 232 Y CA 2.375 60.490 58.100 0.025 0.000 1.136 232 Y CB -0.600 37.893 38.460 0.054 0.000 0.975 232 Y HN 0.739 nan 8.280 nan 0.000 0.498 233 M N -1.000 118.549 119.600 -0.085 0.000 2.202 233 M HA -0.201 4.279 4.480 0.000 0.000 0.262 233 M C 2.082 178.076 176.300 -0.510 0.000 1.063 233 M CA 1.529 56.679 55.300 -0.249 0.000 1.097 233 M CB -0.488 32.137 32.600 0.041 0.000 1.382 233 M HN 0.413 nan 8.290 nan 0.000 0.413 234 L N 0.850 121.772 121.223 -0.502 0.000 1.994 234 L HA -0.194 4.146 4.340 0.000 0.000 0.208 234 L C 1.735 178.311 176.870 -0.490 0.000 1.071 234 L CA 2.070 56.437 54.840 -0.789 0.000 0.745 234 L CB -0.986 40.809 42.059 -0.440 0.000 0.892 234 L HN 0.193 nan 8.230 nan 0.000 0.431 235 D N 0.277 120.500 120.400 -0.296 0.000 2.126 235 D HA -0.259 4.381 4.640 0.000 0.000 0.190 235 D C 2.231 178.364 176.300 -0.278 0.000 1.001 235 D CA 2.420 56.288 54.000 -0.220 0.000 0.841 235 D CB -0.453 40.272 40.800 -0.126 0.000 0.949 235 D HN 0.681 nan 8.370 nan 0.000 0.446 236 I N -0.969 119.363 120.570 -0.398 0.000 2.454 236 I HA -0.176 3.995 4.170 0.000 0.000 0.254 236 I C 1.971 177.914 176.117 -0.289 0.000 1.156 236 I CA 1.103 62.192 61.300 -0.351 0.000 1.433 236 I CB -0.287 37.449 38.000 -0.440 0.000 1.082 236 I HN -0.227 nan 8.210 nan 0.000 0.432 237 S N 1.887 117.375 115.700 -0.354 0.000 2.383 237 S HA 0.003 4.474 4.470 0.000 0.000 0.227 237 S C 2.005 176.465 174.600 -0.234 0.000 1.026 237 S CA 1.524 59.541 58.200 -0.305 0.000 0.981 237 S CB -0.370 62.578 63.200 -0.420 0.000 0.818 237 S HN 0.478 nan 8.310 nan 0.000 0.472 238 I N 1.716 122.148 120.570 -0.230 0.000 2.226 238 I HA -0.208 3.962 4.170 0.000 0.000 0.245 238 I C 2.739 178.787 176.117 -0.116 0.000 1.100 238 I CA 1.147 62.357 61.300 -0.151 0.000 1.374 238 I CB -0.624 37.298 38.000 -0.131 0.000 1.057 238 I HN 0.264 nan 8.210 nan 0.000 0.413 239 A N 1.035 123.780 122.820 -0.125 0.000 1.877 239 A HA -0.149 4.172 4.320 0.000 0.000 0.216 239 A C 2.604 180.135 177.584 -0.089 0.000 1.186 239 A CA 1.880 53.864 52.037 -0.089 0.000 0.620 239 A CB -0.924 18.021 19.000 -0.092 0.000 0.822 239 A HN 0.419 nan 8.150 nan 0.000 0.443 240 A N -0.120 122.621 122.820 -0.133 0.000 1.917 240 A HA 0.058 4.378 4.320 0.000 0.000 0.219 240 A C 2.504 179.992 177.584 -0.161 0.000 1.182 240 A CA 2.466 54.413 52.037 -0.151 0.000 0.633 240 A CB -1.049 17.829 19.000 -0.203 0.000 0.819 240 A HN 1.121 nan 8.150 nan 0.000 0.448 241 A N -0.772 121.944 122.820 -0.172 0.000 1.898 241 A HA -0.113 4.208 4.320 0.000 0.000 0.216 241 A C 2.218 179.787 177.584 -0.025 0.000 1.181 241 A CA 1.325 53.275 52.037 -0.146 0.000 0.620 241 A CB -0.382 18.558 19.000 -0.099 0.000 0.819 241 A HN 0.426 nan 8.150 nan 0.000 0.442 242 R N 0.137 120.644 120.500 0.011 0.000 2.115 242 R HA 0.109 4.449 4.340 0.000 0.000 0.226 242 R C 1.237 177.622 176.300 0.142 0.000 1.100 242 R CA 0.716 56.873 56.100 0.095 0.000 0.980 242 R CB -1.286 29.039 30.300 0.042 0.000 0.875 242 R HN 0.462 nan 8.270 nan 0.000 0.445 243 A N 2.420 125.287 122.820 0.078 0.000 2.603 243 A HA -0.022 4.298 4.320 0.000 0.000 0.235 243 A C -0.098 177.556 177.584 0.116 0.000 1.035 243 A CA 0.742 52.820 52.037 0.068 0.000 0.755 243 A CB 0.025 19.041 19.000 0.027 0.000 0.954 243 A HN 0.166 nan 8.150 nan 0.000 0.511 244 K N 1.345 121.780 120.400 0.058 0.000 2.375 244 K HA 0.366 4.686 4.320 0.000 0.000 0.249 244 K C -0.879 175.735 176.600 0.024 0.000 0.942 244 K CA -0.833 55.470 56.287 0.026 0.000 0.806 244 K CB 1.740 34.206 32.500 -0.057 0.000 1.227 244 K HN 0.801 nan 8.250 nan 0.000 0.430 245 D N 0.943 121.367 120.400 0.040 0.000 2.383 245 D HA 0.089 4.730 4.640 0.000 0.000 0.248 245 D C 0.928 177.208 176.300 -0.033 0.000 1.170 245 D CA -0.102 53.902 54.000 0.007 0.000 0.977 245 D CB 1.039 41.836 40.800 -0.004 0.000 1.120 245 D HN 0.206 nan 8.370 nan 0.000 0.481 246 K N 0.403 120.771 120.400 -0.054 0.000 2.152 246 K HA -0.133 4.187 4.320 0.000 0.000 0.206 246 K C 1.010 177.579 176.600 -0.052 0.000 1.048 246 K CA 1.029 57.285 56.287 -0.051 0.000 0.933 246 K CB -0.271 32.197 32.500 -0.054 0.000 0.721 246 K HN 0.589 nan 8.250 nan 0.000 0.447 247 D N -0.611 119.749 120.400 -0.066 0.000 2.352 247 D HA -0.037 4.604 4.640 0.000 0.000 0.232 247 D C 0.836 177.115 176.300 -0.035 0.000 1.055 247 D CA 0.827 54.798 54.000 -0.049 0.000 0.891 247 D CB -0.316 40.451 40.800 -0.056 0.000 0.897 247 D HN 0.211 nan 8.370 nan 0.000 0.529 248 G N 0.575 109.348 108.800 -0.046 0.000 2.198 248 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 248 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 248 G C 0.272 175.102 174.900 -0.116 0.000 1.025 248 G CA 0.693 45.749 45.100 -0.073 0.000 0.769 248 G HN 0.807 nan 8.290 nan 0.000 0.507 249 S N -1.313 114.351 115.700 -0.060 0.000 2.726 249 S HA 0.782 5.253 4.470 0.000 0.000 0.308 249 S C -0.100 174.455 174.600 -0.075 0.000 1.115 249 S CA -1.164 56.984 58.200 -0.086 0.000 0.965 249 S CB 1.372 64.650 63.200 0.130 0.000 1.145 249 S HN 0.403 nan 8.310 nan 0.000 0.532 250 Y N 1.128 121.472 120.300 0.073 0.000 2.442 250 Y HA 0.240 4.790 4.550 0.000 0.000 0.330 250 Y C 1.351 177.297 175.900 0.076 0.000 1.129 250 Y CA -0.562 57.572 58.100 0.057 0.000 1.365 250 Y CB 0.364 38.851 38.460 0.045 0.000 1.233 250 Y HN 0.596 nan 8.280 nan 0.000 0.529 251 L N 2.573 123.945 121.223 0.248 0.000 2.042 251 L HA -0.221 4.119 4.340 0.000 0.000 0.210 251 L C 2.392 179.343 176.870 0.136 0.000 1.076 251 L CA 2.549 57.512 54.840 0.205 0.000 0.749 251 L CB -1.141 40.987 42.059 0.114 0.000 0.893 251 L HN 0.940 nan 8.230 nan 0.000 0.432 252 T N -3.354 111.249 114.554 0.082 0.000 2.737 252 T HA -0.228 4.123 4.350 0.000 0.000 0.269 252 T C 1.570 176.288 174.700 0.030 0.000 1.040 252 T CA 1.484 63.605 62.100 0.034 0.000 1.142 252 T CB -0.626 68.257 68.868 0.025 0.000 0.861 252 T HN 0.478 nan 8.240 nan 0.000 0.456 253 E N 0.900 121.077 120.200 -0.039 0.000 2.338 253 E HA -0.107 4.243 4.350 0.000 0.000 0.197 253 E C 1.423 177.827 176.600 -0.326 0.000 1.007 253 E CA 0.824 57.114 56.400 -0.185 0.000 0.849 253 E CB -0.233 29.317 29.700 -0.249 0.000 0.774 253 E HN 0.767 nan 8.360 nan 0.000 0.506 254 H N -0.268 118.839 119.070 0.061 0.000 2.594 254 H HA 0.194 4.750 4.556 0.001 0.000 0.279 254 H C 0.176 175.521 175.328 0.029 0.000 1.042 254 H CA -0.041 56.030 56.048 0.039 0.000 1.177 254 H CB 0.744 30.524 29.762 0.030 0.000 1.524 254 H HN -0.125 nan 8.280 nan 0.000 0.537 255 V N 2.785 122.751 119.914 0.087 0.000 2.406 255 V HA 0.028 4.148 4.120 0.000 0.000 0.272 255 V C 0.641 176.760 176.094 0.043 0.000 1.043 255 V CA -0.660 61.675 62.300 0.059 0.000 0.915 255 V CB 1.259 33.101 31.823 0.032 0.000 0.988 255 V HN 0.149 nan 8.190 nan 0.000 0.466 256 M N 6.019 125.642 119.600 0.038 0.000 2.356 256 M HA 0.119 4.600 4.480 0.000 0.000 0.348 256 M C 0.408 176.722 176.300 0.024 0.000 1.595 256 M CA -0.611 54.707 55.300 0.029 0.000 1.095 256 M CB -0.072 32.541 32.600 0.022 0.000 1.963 256 M HN 0.718 nan 8.290 nan 0.000 0.459 257 D N 5.917 126.334 120.400 0.030 0.000 2.597 257 D HA 0.072 4.712 4.640 0.000 0.000 0.228 257 D C -0.773 175.547 176.300 0.032 0.000 1.120 257 D CA 0.160 54.180 54.000 0.034 0.000 1.083 257 D CB -0.653 40.174 40.800 0.045 0.000 1.116 257 D HN 0.598 nan 8.370 nan 0.000 0.487 258 R N 1.362 121.873 120.500 0.019 0.000 2.518 258 R HA 0.407 4.747 4.340 0.000 0.000 0.296 258 R C -0.616 175.682 176.300 -0.004 0.000 1.080 258 R CA -0.637 55.471 56.100 0.013 0.000 0.922 258 R CB 1.460 31.761 30.300 0.002 0.000 1.184 258 R HN 0.212 nan 8.270 nan 0.000 0.445 259 I N 2.517 123.082 120.570 -0.008 0.000 2.301 259 I HA 0.252 4.422 4.170 0.000 0.000 0.292 259 I C 1.206 177.291 176.117 -0.052 0.000 1.046 259 I CA -0.138 61.136 61.300 -0.044 0.000 1.282 259 I CB 1.409 39.366 38.000 -0.072 0.000 1.409 259 I HN 0.613 nan 8.210 nan 0.000 0.484 260 G N 4.048 112.815 108.800 -0.054 0.000 2.606 260 G HA2 0.504 4.464 3.960 0.000 0.000 0.252 260 G HA3 0.504 4.464 3.960 0.000 0.000 0.252 260 G C -0.426 174.432 174.900 -0.070 0.000 1.206 260 G CA -0.153 44.918 45.100 -0.048 0.000 0.861 260 G HN 0.565 nan 8.290 nan 0.000 0.561 261 S N -1.230 114.443 115.700 -0.045 0.000 2.607 261 S HA 0.487 4.958 4.470 0.000 0.000 0.273 261 S C -0.178 174.406 174.600 -0.026 0.000 1.148 261 S CA -0.819 57.366 58.200 -0.026 0.000 0.833 261 S CB 2.258 65.470 63.200 0.019 0.000 1.130 261 S HN 0.575 nan 8.310 nan 0.000 0.470 262 K N 0.635 121.016 120.400 -0.032 0.000 2.592 262 K HA 0.411 4.731 4.320 0.000 0.000 0.203 262 K C 0.943 177.378 176.600 -0.274 0.000 1.070 262 K CA 0.285 56.516 56.287 -0.095 0.000 1.062 262 K CB 0.946 33.417 32.500 -0.049 0.000 0.814 262 K HN 0.923 nan 8.250 nan 0.000 0.502 263 G N 1.159 109.717 108.800 -0.404 0.000 2.659 263 G HA2 -0.435 3.525 3.960 0.000 0.000 0.212 263 G HA3 -0.435 3.525 3.960 0.000 0.000 0.212 263 G C 1.329 175.369 174.900 -1.433 0.000 1.226 263 G CA 0.670 45.166 45.100 -1.006 0.000 0.739 263 G HN 0.311 nan 8.290 nan 0.000 0.528 264 T N -0.131 113.817 114.554 -1.010 0.000 2.653 264 T HA -0.001 4.349 4.350 0.000 0.000 0.268 264 T C 2.619 176.938 174.700 -0.636 0.000 1.035 264 T CA 2.830 64.546 62.100 -0.639 0.000 1.154 264 T CB -1.245 67.438 68.868 -0.310 0.000 0.862 264 T HN 1.645 nan 8.240 nan 0.000 0.441 265 G N 1.472 109.761 108.800 -0.851 0.000 2.418 265 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 265 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 265 G C 1.499 176.043 174.900 -0.594 0.000 1.158 265 G CA 0.969 45.370 45.100 -1.166 0.000 0.771 265 G HN 0.500 nan 8.290 nan 0.000 0.545 266 L N -0.084 120.861 121.223 -0.464 0.000 2.042 266 L HA -0.006 4.334 4.340 0.000 0.000 0.210 266 L C 2.500 179.336 176.870 -0.057 0.000 1.076 266 L CA 1.485 56.179 54.840 -0.242 0.000 0.749 266 L CB -0.654 41.246 42.059 -0.265 0.000 0.893 266 L HN 0.392 nan 8.230 nan 0.000 0.432 267 W N -0.749 120.496 121.300 -0.091 0.000 2.418 267 W HA 0.020 4.680 4.660 0.000 0.000 0.292 267 W C 2.707 179.162 176.519 -0.106 0.000 1.213 267 W CA 0.898 58.223 57.345 -0.033 0.000 1.283 267 W CB -1.720 27.701 29.460 -0.065 0.000 1.119 267 W HN 0.177 nan 8.180 nan 0.000 0.542 268 S N 0.822 116.468 115.700 -0.089 0.000 2.370 268 S HA -0.131 4.340 4.470 0.000 0.000 0.226 268 S C 2.130 176.743 174.600 0.022 0.000 1.033 268 S CA 1.786 59.799 58.200 -0.311 0.000 1.011 268 S CB -0.663 62.147 63.200 -0.651 0.000 0.852 268 S HN 0.220 nan 8.310 nan 0.000 0.457 269 A N 1.418 124.233 122.820 -0.007 0.000 1.902 269 A HA -0.168 4.152 4.320 0.000 0.000 0.217 269 A C 2.101 179.748 177.584 0.106 0.000 1.181 269 A CA 1.377 53.440 52.037 0.042 0.000 0.623 269 A CB -0.611 18.386 19.000 -0.005 0.000 0.818 269 A HN 0.563 nan 8.150 nan 0.000 0.443 270 Q N -0.783 119.103 119.800 0.143 0.000 2.167 270 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 270 Q C 1.720 177.840 176.000 0.200 0.000 0.970 270 Q CA 1.216 57.121 55.803 0.170 0.000 0.855 270 Q CB -0.077 28.790 28.738 0.214 0.000 0.911 270 Q HN 0.606 nan 8.270 nan 0.000 0.438 271 E N 0.396 120.753 120.200 0.262 0.000 2.170 271 E HA -0.026 4.324 4.350 0.000 0.000 0.191 271 E C 1.907 178.662 176.600 0.258 0.000 0.981 271 E CA 0.765 57.352 56.400 0.312 0.000 0.830 271 E CB -0.008 29.962 29.700 0.449 0.000 0.775 271 E HN 0.306 nan 8.360 nan 0.000 0.470 272 A N 1.223 124.192 122.820 0.248 0.000 1.933 272 A HA -0.151 4.170 4.320 0.000 0.000 0.218 272 A C 2.189 179.837 177.584 0.106 0.000 1.175 272 A CA 0.983 53.114 52.037 0.157 0.000 0.628 272 A CB -0.429 18.660 19.000 0.148 0.000 0.814 272 A HN 0.151 nan 8.150 nan 0.000 0.444 273 L N -0.326 120.962 121.223 0.110 0.000 2.027 273 L HA -0.100 4.240 4.340 0.000 0.000 0.206 273 L C 2.369 179.290 176.870 0.084 0.000 1.074 273 L CA 2.396 57.286 54.840 0.083 0.000 0.745 273 L CB -0.845 41.261 42.059 0.079 0.000 0.898 273 L HN 0.539 nan 8.230 nan 0.000 0.433 274 E N 0.336 120.601 120.200 0.109 0.000 2.012 274 E HA -0.239 4.112 4.350 0.000 0.000 0.197 274 E C 2.095 178.746 176.600 0.085 0.000 1.007 274 E CA 2.226 58.688 56.400 0.103 0.000 0.816 274 E CB -0.452 29.335 29.700 0.144 0.000 0.762 274 E HN 0.559 nan 8.360 nan 0.000 0.451 275 I N -3.363 117.266 120.570 0.098 0.000 2.916 275 I HA 0.149 4.319 4.170 0.000 0.000 0.267 275 I C 1.497 177.637 176.117 0.037 0.000 1.263 275 I CA 1.036 62.372 61.300 0.059 0.000 1.471 275 I CB -0.432 37.603 38.000 0.059 0.000 1.089 275 I HN 0.313 nan 8.210 nan 0.000 0.468 276 G N 1.163 109.991 108.800 0.047 0.000 2.157 276 G HA2 -0.207 3.754 3.960 0.000 0.000 0.239 276 G HA3 -0.207 3.754 3.960 0.000 0.000 0.239 276 G C 0.141 175.063 174.900 0.035 0.000 0.982 276 G CA 0.076 45.198 45.100 0.037 0.000 0.650 276 G HN 0.318 nan 8.290 nan 0.000 0.527 277 V N 2.677 122.610 119.914 0.032 0.000 2.530 277 V HA 0.436 4.556 4.120 0.000 0.000 0.282 277 V C -1.163 174.958 176.094 0.044 0.000 1.048 277 V CA -1.276 61.042 62.300 0.029 0.000 0.997 277 V CB 1.249 33.071 31.823 -0.002 0.000 0.987 277 V HN 0.264 nan 8.190 nan 0.000 0.477 278 P HA 0.303 nan 4.420 nan 0.000 0.269 278 P C -0.562 176.782 177.300 0.073 0.000 1.252 278 P CA 0.010 63.176 63.100 0.110 0.000 0.780 278 P CB 0.995 32.800 31.700 0.175 0.000 0.829 279 A N 6.472 129.293 122.820 0.001 0.000 3.370 279 A HA 0.394 4.715 4.320 0.000 0.000 0.295 279 A C -1.391 176.142 177.584 -0.084 0.000 1.030 279 A CA -1.017 50.951 52.037 -0.115 0.000 0.883 279 A CB 0.695 19.646 19.000 -0.081 0.000 1.191 279 A HN 0.275 nan 8.150 nan 0.000 0.507 280 P HA -0.158 nan 4.420 nan 0.000 0.216 280 P C 1.420 178.691 177.300 -0.049 0.000 1.150 280 P CA 1.709 64.800 63.100 -0.016 0.000 0.837 280 P CB 0.219 31.951 31.700 0.054 0.000 0.786 281 S N 0.287 115.925 115.700 -0.102 0.000 2.383 281 S HA -0.022 4.448 4.470 0.000 0.000 0.227 281 S C 2.096 176.647 174.600 -0.082 0.000 1.026 281 S CA 0.917 59.063 58.200 -0.089 0.000 0.981 281 S CB -0.907 62.218 63.200 -0.126 0.000 0.818 281 S HN 0.142 nan 8.310 nan 0.000 0.472 282 L N 1.551 122.714 121.223 -0.100 0.000 2.109 282 L HA -0.057 4.283 4.340 0.000 0.000 0.207 282 L C 2.328 179.170 176.870 -0.048 0.000 1.086 282 L CA 0.928 55.724 54.840 -0.074 0.000 0.760 282 L CB -0.733 41.288 42.059 -0.063 0.000 0.910 282 L HN 0.358 nan 8.230 nan 0.000 0.437 283 N N 0.047 118.724 118.700 -0.040 0.000 2.135 283 N HA -0.108 4.632 4.740 0.000 0.000 0.186 283 N C 1.835 177.320 175.510 -0.043 0.000 1.027 283 N CA 1.222 54.254 53.050 -0.030 0.000 0.849 283 N CB 0.045 38.522 38.487 -0.018 0.000 1.002 283 N HN 0.246 nan 8.380 nan 0.000 0.425 284 M N 0.680 120.254 119.600 -0.044 0.000 2.394 284 M HA 0.037 4.518 4.480 0.000 0.000 0.264 284 M C 2.132 178.402 176.300 -0.050 0.000 1.073 284 M CA 0.298 55.562 55.300 -0.061 0.000 1.111 284 M CB -1.002 31.578 32.600 -0.034 0.000 1.401 284 M HN 0.059 nan 8.290 nan 0.000 0.448 285 A N 0.278 123.091 122.820 -0.012 0.000 1.877 285 A HA -0.087 4.234 4.320 0.000 0.000 0.216 285 A C 2.391 180.013 177.584 0.063 0.000 1.186 285 A CA 1.772 53.830 52.037 0.034 0.000 0.620 285 A CB -0.877 18.171 19.000 0.081 0.000 0.822 285 A HN 0.286 nan 8.150 nan 0.000 0.443 286 V N -0.287 119.670 119.914 0.072 0.000 2.307 286 V HA -0.223 3.897 4.120 0.000 0.000 0.245 286 V C 2.563 178.632 176.094 -0.042 0.000 1.045 286 V CA 1.928 64.273 62.300 0.075 0.000 1.024 286 V CB -0.970 30.869 31.823 0.026 0.000 0.651 286 V HN 0.362 nan 8.190 nan 0.000 0.449 287 V N 1.406 121.240 119.914 -0.133 0.000 2.332 287 V HA -0.269 3.852 4.120 0.000 0.000 0.248 287 V C 2.743 178.573 176.094 -0.439 0.000 1.055 287 V CA 2.343 64.450 62.300 -0.322 0.000 1.038 287 V CB -1.124 30.451 31.823 -0.414 0.000 0.651 287 V HN 0.767 nan 8.190 nan 0.000 0.450 288 S N 0.610 116.160 115.700 -0.250 0.000 2.383 288 S HA -0.273 4.197 4.470 0.000 0.000 0.229 288 S C 2.019 176.637 174.600 0.030 0.000 1.030 288 S CA 1.621 59.790 58.200 -0.051 0.000 1.002 288 S CB -0.525 62.703 63.200 0.047 0.000 0.829 288 S HN 0.612 nan 8.310 nan 0.000 0.467 289 R N 1.160 121.650 120.500 -0.018 0.000 2.090 289 R HA 0.032 4.373 4.340 0.000 0.000 0.228 289 R C 2.831 179.162 176.300 0.052 0.000 1.110 289 R CA 1.431 57.535 56.100 0.006 0.000 0.973 289 R CB -0.371 29.906 30.300 -0.039 0.000 0.869 289 R HN 0.588 nan 8.270 nan 0.000 0.440 290 Q N -0.186 119.621 119.800 0.011 0.000 2.096 290 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 290 Q C 1.833 177.973 176.000 0.235 0.000 0.982 290 Q CA 1.373 57.229 55.803 0.087 0.000 0.850 290 Q CB -0.154 28.576 28.738 -0.012 0.000 0.901 290 Q HN 0.214 nan 8.270 nan 0.000 0.422 291 F N 0.959 120.956 119.950 0.079 0.000 2.091 291 F HA -0.261 4.266 4.527 0.000 0.000 0.299 291 F C 2.901 178.764 175.800 0.105 0.000 1.103 291 F CA 1.784 59.825 58.000 0.069 0.000 1.228 291 F CB -1.505 37.515 39.000 0.033 0.000 0.984 291 F HN 0.228 nan 8.300 nan 0.000 0.477 292 T N -2.326 112.394 114.554 0.275 0.000 2.788 292 T HA -0.208 4.142 4.350 0.000 0.000 0.268 292 T C 1.926 176.709 174.700 0.138 0.000 1.044 292 T CA 1.264 63.463 62.100 0.165 0.000 1.139 292 T CB -0.385 68.546 68.868 0.104 0.000 0.867 292 T HN 0.048 nan 8.240 nan 0.000 0.454 293 M N 0.253 119.938 119.600 0.142 0.000 2.446 293 M HA 0.080 4.560 4.480 0.000 0.000 0.263 293 M C 0.461 176.765 176.300 0.008 0.000 1.066 293 M CA 0.880 56.212 55.300 0.054 0.000 1.087 293 M CB -1.082 31.531 32.600 0.022 0.000 1.406 293 M HN 0.361 nan 8.290 nan 0.000 0.459 294 Y N 0.253 120.593 120.300 0.068 0.000 2.933 294 Y HA 0.065 4.616 4.550 0.001 0.000 0.380 294 Y C 1.576 177.502 175.900 0.043 0.000 1.056 294 Y CA -0.259 57.877 58.100 0.059 0.000 1.704 294 Y CB -0.360 38.148 38.460 0.079 0.000 1.558 294 Y HN 0.067 nan 8.280 nan 0.000 0.501 295 K N -0.020 120.446 120.400 0.109 0.000 2.044 295 K HA -0.169 4.152 4.320 0.000 0.000 0.210 295 K C 1.761 178.396 176.600 0.058 0.000 1.049 295 K CA 2.442 58.770 56.287 0.068 0.000 0.927 295 K CB -0.494 32.026 32.500 0.034 0.000 0.713 295 K HN 0.280 nan 8.250 nan 0.000 0.443 296 T N 0.848 115.427 114.554 0.040 0.000 2.652 296 T HA -0.169 4.182 4.350 0.000 0.000 0.267 296 T C 1.646 176.385 174.700 0.065 0.000 1.039 296 T CA 1.663 63.785 62.100 0.037 0.000 1.153 296 T CB -0.348 68.528 68.868 0.015 0.000 0.863 296 T HN 0.442 nan 8.240 nan 0.000 0.428 297 E N 0.901 121.171 120.200 0.117 0.000 2.085 297 E HA -0.186 4.165 4.350 0.000 0.000 0.194 297 E C 2.479 179.127 176.600 0.080 0.000 0.994 297 E CA 0.998 57.474 56.400 0.126 0.000 0.801 297 E CB -0.024 29.808 29.700 0.220 0.000 0.743 297 E HN 0.386 nan 8.360 nan 0.000 0.453 298 R N 0.009 120.559 120.500 0.083 0.000 2.105 298 R HA -0.160 4.181 4.340 0.000 0.000 0.239 298 R C 2.572 178.885 176.300 0.022 0.000 1.135 298 R CA 1.635 57.757 56.100 0.037 0.000 0.967 298 R CB -0.198 30.123 30.300 0.034 0.000 0.861 298 R HN 0.350 nan 8.270 nan 0.000 0.442 299 Q N -0.201 119.616 119.800 0.030 0.000 2.119 299 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 299 Q C 2.174 178.184 176.000 0.016 0.000 0.972 299 Q CA 1.442 57.257 55.803 0.019 0.000 0.847 299 Q CB -0.067 28.683 28.738 0.021 0.000 0.903 299 Q HN 0.352 nan 8.270 nan 0.000 0.433 300 A N 1.683 124.517 122.820 0.023 0.000 1.872 300 A HA -0.182 4.138 4.320 0.000 0.000 0.214 300 A C 1.796 179.387 177.584 0.013 0.000 1.187 300 A CA 1.342 53.390 52.037 0.019 0.000 0.614 300 A CB -0.431 18.585 19.000 0.027 0.000 0.826 300 A HN 0.267 nan 8.150 nan 0.000 0.442 301 N N 0.793 119.500 118.700 0.012 0.000 2.104 301 N HA -0.148 4.592 4.740 0.000 0.000 0.190 301 N C 1.849 177.356 175.510 -0.004 0.000 1.024 301 N CA 1.744 54.794 53.050 0.001 0.000 0.853 301 N CB -0.647 37.836 38.487 -0.006 0.000 1.008 301 N HN 0.470 nan 8.380 nan 0.000 0.424 302 A N 0.355 123.172 122.820 -0.005 0.000 1.902 302 A HA -0.091 4.229 4.320 0.000 0.000 0.217 302 A C 2.482 180.064 177.584 -0.004 0.000 1.181 302 A CA 1.788 53.820 52.037 -0.008 0.000 0.623 302 A CB -0.720 18.276 19.000 -0.007 0.000 0.818 302 A HN 0.276 nan 8.150 nan 0.000 0.443 303 S N 0.742 116.443 115.700 0.001 0.000 2.368 303 S HA -0.141 4.330 4.470 0.000 0.000 0.225 303 S C 1.702 176.302 174.600 0.000 0.000 1.030 303 S CA 1.475 59.676 58.200 0.001 0.000 0.999 303 S CB -0.440 62.763 63.200 0.005 0.000 0.844 303 S HN 0.705 nan 8.310 nan 0.000 0.459 304 N N 1.472 120.173 118.700 0.001 0.000 2.459 304 N HA 0.120 4.860 4.740 0.000 0.000 0.181 304 N C 0.282 175.790 175.510 -0.003 0.000 1.046 304 N CA 0.698 53.748 53.050 -0.000 0.000 0.904 304 N CB -0.040 38.448 38.487 0.001 0.000 0.964 304 N HN 0.361 nan 8.380 nan 0.000 0.444 305 A N 0.761 123.577 122.820 -0.005 0.000 3.370 305 A HA 0.303 4.623 4.320 0.000 0.000 0.295 305 A C -2.589 174.989 177.584 -0.009 0.000 1.030 305 A CA -1.096 50.937 52.037 -0.008 0.000 0.883 305 A CB 0.535 19.528 19.000 -0.011 0.000 1.191 305 A HN -0.100 nan 8.150 nan 0.000 0.507 306 P HA 0.181 nan 4.420 nan 0.000 0.269 306 P C 0.995 178.290 177.300 -0.009 0.000 1.209 306 P CA 1.602 64.698 63.100 -0.007 0.000 0.776 306 P CB 0.819 32.516 31.700 -0.005 0.000 0.876 307 G N 2.879 111.673 108.800 -0.010 0.000 2.296 307 G HA2 -0.315 3.645 3.960 0.000 0.000 0.282 307 G HA3 -0.315 3.645 3.960 0.000 0.000 0.282 307 G C 0.728 175.621 174.900 -0.012 0.000 1.014 307 G CA 0.400 45.493 45.100 -0.011 0.000 0.812 307 G HN 0.638 nan 8.290 nan 0.000 0.508 308 I N 0.314 120.875 120.570 -0.015 0.000 2.353 308 I HA -0.083 4.087 4.170 0.000 0.000 0.248 308 I C 2.636 178.741 176.117 -0.019 0.000 1.119 308 I CA 2.064 63.355 61.300 -0.016 0.000 1.417 308 I CB -0.010 37.979 38.000 -0.018 0.000 1.078 308 I HN 0.364 nan 8.210 nan 0.000 0.421 309 T N -1.484 113.057 114.554 -0.022 0.000 3.194 309 T HA 0.008 4.359 4.350 0.000 0.000 0.251 309 T C 0.806 175.496 174.700 -0.018 0.000 1.132 309 T CA -0.313 61.772 62.100 -0.025 0.000 1.028 309 T CB -0.394 68.454 68.868 -0.034 0.000 0.976 309 T HN 0.198 nan 8.240 nan 0.000 0.535 310 Q N 2.997 122.789 119.800 -0.014 0.000 2.269 310 Q HA 0.257 4.598 4.340 0.000 0.000 0.300 310 Q C 0.008 176.004 176.000 -0.006 0.000 1.070 310 Q CA 0.159 55.956 55.803 -0.009 0.000 0.957 310 Q CB 0.308 29.042 28.738 -0.008 0.000 1.131 310 Q HN 0.700 nan 8.270 nan 0.000 0.377 311 S N 2.777 118.475 115.700 -0.002 0.000 2.715 311 S HA 0.636 5.107 4.470 0.000 0.000 0.307 311 S C -1.822 172.786 174.600 0.012 0.000 1.119 311 S CA -1.253 56.950 58.200 0.005 0.000 0.937 311 S CB 1.175 64.380 63.200 0.007 0.000 1.150 311 S HN 0.480 nan 8.310 nan 0.000 0.521 312 P HA 0.184 nan 4.420 nan 0.000 0.214 312 P C 0.763 178.082 177.300 0.031 0.000 1.163 312 P CA 2.050 65.165 63.100 0.025 0.000 0.883 312 P CB -0.685 31.038 31.700 0.039 0.000 0.788 313 G N -1.950 106.883 108.800 0.055 0.000 2.663 313 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 313 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 313 G C -1.728 173.254 174.900 0.137 0.000 1.288 313 G CA -0.628 44.513 45.100 0.068 0.000 0.836 313 G HN 0.225 nan 8.290 nan 0.000 0.584 314 Y N 0.585 120.876 120.300 -0.014 0.000 2.264 314 Y HA 0.541 5.092 4.550 0.000 0.000 0.321 314 Y C 0.021 175.913 175.900 -0.014 0.000 1.199 314 Y CA -0.036 58.058 58.100 -0.010 0.000 1.175 314 Y CB 1.230 39.688 38.460 -0.005 0.000 1.213 314 Y HN 0.872 nan 8.280 nan 0.000 0.414 315 T N 6.303 120.746 114.554 -0.186 0.000 2.829 315 T HA 0.526 4.877 4.350 0.000 0.000 0.282 315 T C -0.089 174.529 174.700 -0.137 0.000 0.990 315 T CA -0.605 61.443 62.100 -0.087 0.000 1.028 315 T CB 1.143 69.957 68.868 -0.090 0.000 0.951 315 T HN 0.501 nan 8.240 nan 0.000 0.460 316 L N 2.996 124.228 121.223 0.014 0.000 2.417 316 L HA 0.300 4.641 4.340 0.000 0.000 0.268 316 L C 1.651 178.516 176.870 -0.009 0.000 1.158 316 L CA -0.430 54.438 54.840 0.046 0.000 0.819 316 L CB 0.795 42.908 42.059 0.090 0.000 1.112 316 L HN 0.698 nan 8.230 nan 0.000 0.458 317 K N 1.555 121.954 120.400 -0.001 0.000 1.995 317 K HA -0.027 4.293 4.320 0.000 0.000 0.207 317 K C 0.427 177.028 176.600 0.002 0.000 1.041 317 K CA 0.864 57.144 56.287 -0.011 0.000 0.942 317 K CB -0.060 32.437 32.500 -0.006 0.000 0.731 317 K HN 0.664 nan 8.250 nan 0.000 0.439 318 N N 1.281 119.991 118.700 0.017 0.000 2.424 318 N HA 0.104 4.844 4.740 0.000 0.000 0.271 318 N C -0.483 175.033 175.510 0.011 0.000 0.985 318 N CA -0.236 52.821 53.050 0.011 0.000 0.921 318 N CB 1.840 40.333 38.487 0.009 0.000 1.149 318 N HN -0.193 nan 8.380 nan 0.000 0.492 319 K N 0.132 120.531 120.400 -0.003 0.000 2.505 319 K HA 0.052 4.372 4.320 0.000 0.000 0.192 319 K C 0.426 177.009 176.600 -0.028 0.000 1.025 319 K CA -0.083 56.194 56.287 -0.016 0.000 1.086 319 K CB -0.110 32.376 32.500 -0.022 0.000 0.840 319 K HN 0.658 nan 8.250 nan 0.000 0.514 320 S N 0.378 116.067 115.700 -0.017 0.000 2.562 320 S HA 0.238 4.708 4.470 0.000 0.000 0.275 320 S C -1.921 172.665 174.600 -0.024 0.000 1.281 320 S CA -1.597 56.590 58.200 -0.023 0.000 1.045 320 S CB 0.992 64.185 63.200 -0.011 0.000 0.962 320 S HN -0.107 nan 8.310 nan 0.000 0.503 321 P HA -0.084 nan 4.420 nan 0.000 0.224 321 P C 1.022 178.333 177.300 0.018 0.000 1.142 321 P CA 1.035 64.112 63.100 -0.038 0.000 0.778 321 P CB -0.091 31.573 31.700 -0.061 0.000 0.764 322 S N -2.247 113.459 115.700 0.011 0.000 2.562 322 S HA 0.123 4.594 4.470 0.000 0.000 0.221 322 S C 1.365 175.985 174.600 0.033 0.000 0.975 322 S CA -0.048 58.164 58.200 0.020 0.000 0.918 322 S CB -1.012 62.194 63.200 0.010 0.000 0.772 322 S HN 0.170 nan 8.310 nan 0.000 0.531 323 G N 3.802 112.624 108.800 0.037 0.000 2.305 323 G HA2 0.300 4.260 3.960 0.000 0.000 0.243 323 G HA3 0.300 4.260 3.960 0.000 0.000 0.243 323 G C -0.837 174.104 174.900 0.069 0.000 1.288 323 G CA -0.877 44.252 45.100 0.049 0.000 0.901 323 G HN 0.212 nan 8.290 nan 0.000 0.516 324 P HA -0.161 nan 4.420 nan 0.000 0.216 324 P C 1.116 178.466 177.300 0.084 0.000 1.153 324 P CA 1.329 64.470 63.100 0.069 0.000 0.858 324 P CB 0.441 32.177 31.700 0.060 0.000 0.789 325 E N -0.079 120.174 120.200 0.088 0.000 2.058 325 E HA -0.135 4.215 4.350 0.000 0.000 0.194 325 E C 2.226 178.898 176.600 0.119 0.000 0.997 325 E CA 1.034 57.483 56.400 0.083 0.000 0.801 325 E CB -0.761 28.986 29.700 0.079 0.000 0.746 325 E HN 0.175 nan 8.360 nan 0.000 0.450 326 I N 1.224 121.875 120.570 0.135 0.000 2.335 326 I HA -0.237 3.933 4.170 0.000 0.000 0.251 326 I C 2.170 178.484 176.117 0.328 0.000 1.129 326 I CA 1.237 62.663 61.300 0.211 0.000 1.402 326 I CB -0.832 37.250 38.000 0.137 0.000 1.069 326 I HN 0.086 nan 8.210 nan 0.000 0.424 327 K N 1.695 122.224 120.400 0.215 0.000 2.057 327 K HA -0.166 4.155 4.320 0.000 0.000 0.206 327 K C 2.029 178.749 176.600 0.200 0.000 1.050 327 K CA 1.502 57.909 56.287 0.200 0.000 0.935 327 K CB -0.279 32.288 32.500 0.111 0.000 0.715 327 K HN 0.377 nan 8.250 nan 0.000 0.439 328 Q N -0.127 119.760 119.800 0.144 0.000 2.123 328 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 328 Q C 1.935 177.993 176.000 0.097 0.000 0.966 328 Q CA 1.144 57.007 55.803 0.100 0.000 0.845 328 Q CB -0.243 28.539 28.738 0.074 0.000 0.907 328 Q HN 0.216 nan 8.270 nan 0.000 0.439 329 L N 0.182 121.507 121.223 0.169 0.000 2.127 329 L HA -0.223 4.117 4.340 0.000 0.000 0.211 329 L C 2.103 179.038 176.870 0.108 0.000 1.089 329 L CA 1.729 56.686 54.840 0.194 0.000 0.757 329 L CB -0.671 41.593 42.059 0.341 0.000 0.899 329 L HN 0.215 nan 8.230 nan 0.000 0.434 330 Y N 0.519 120.786 120.300 -0.055 0.000 2.114 330 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 330 Y C 2.211 177.828 175.900 -0.473 0.000 1.143 330 Y CA 2.120 59.857 58.100 -0.606 0.000 1.135 330 Y CB -0.498 37.682 38.460 -0.466 0.000 0.980 330 Y HN 0.313 nan 8.280 nan 0.000 0.499 331 D N -0.648 119.574 120.400 -0.295 0.000 2.144 331 D HA -0.158 4.483 4.640 0.000 0.000 0.199 331 D C 2.355 178.380 176.300 -0.457 0.000 0.984 331 D CA 1.585 55.370 54.000 -0.358 0.000 0.834 331 D CB -0.311 40.410 40.800 -0.131 0.000 0.955 331 D HN 0.318 nan 8.370 nan 0.000 0.465 332 S N -0.226 115.200 115.700 -0.457 0.000 2.343 332 S HA -0.120 4.350 4.470 0.000 0.000 0.219 332 S C 2.341 176.431 174.600 -0.849 0.000 1.033 332 S CA 0.908 58.599 58.200 -0.848 0.000 1.014 332 S CB -0.397 62.553 63.200 -0.417 0.000 0.915 332 S HN 0.086 nan 8.310 nan 0.000 0.435 333 V N 1.514 121.084 119.914 -0.573 0.000 2.255 333 V HA -0.281 3.839 4.120 0.000 0.000 0.247 333 V C 2.566 178.362 176.094 -0.497 0.000 1.051 333 V CA 1.696 63.675 62.300 -0.534 0.000 1.018 333 V CB -1.171 30.329 31.823 -0.538 0.000 0.641 333 V HN 0.591 nan 8.190 nan 0.000 0.445 334 C N 0.084 119.058 119.300 -0.544 0.000 2.367 334 C HA -0.235 4.225 4.460 0.000 0.000 0.276 334 C C 2.610 177.475 174.990 -0.208 0.000 1.195 334 C CA 1.471 60.291 59.018 -0.330 0.000 1.756 334 C CB -1.098 26.389 27.740 -0.422 0.000 2.046 334 C HN 0.526 nan 8.230 nan 0.000 0.453 335 I N 1.139 121.539 120.570 -0.283 0.000 2.226 335 I HA -0.195 3.976 4.170 0.000 0.000 0.245 335 I C 2.791 178.854 176.117 -0.091 0.000 1.100 335 I CA 1.602 62.816 61.300 -0.144 0.000 1.374 335 I CB -0.916 37.029 38.000 -0.091 0.000 1.057 335 I HN 0.323 nan 8.210 nan 0.000 0.413 336 A N 1.674 124.340 122.820 -0.257 0.000 1.865 336 A HA -0.190 4.130 4.320 0.000 0.000 0.217 336 A C 2.304 179.829 177.584 -0.098 0.000 1.191 336 A CA 1.577 53.543 52.037 -0.119 0.000 0.623 336 A CB -0.817 18.046 19.000 -0.228 0.000 0.826 336 A HN 0.363 nan 8.150 nan 0.000 0.444 337 I N -0.362 120.112 120.570 -0.160 0.000 2.226 337 I HA -0.261 3.909 4.170 0.000 0.000 0.245 337 I C 2.338 178.469 176.117 0.024 0.000 1.100 337 I CA 1.384 62.621 61.300 -0.106 0.000 1.374 337 I CB -0.476 37.469 38.000 -0.092 0.000 1.057 337 I HN 0.315 nan 8.210 nan 0.000 0.413 338 I N 0.982 121.554 120.570 0.003 0.000 2.208 338 I HA -0.302 3.868 4.170 0.000 0.000 0.245 338 I C 2.756 178.940 176.117 0.111 0.000 1.097 338 I CA 1.887 63.192 61.300 0.007 0.000 1.363 338 I CB -0.356 37.561 38.000 -0.138 0.000 1.051 338 I HN 0.339 nan 8.210 nan 0.000 0.413 339 S N -0.502 115.266 115.700 0.113 0.000 2.428 339 S HA -0.138 4.333 4.470 0.000 0.000 0.230 339 S C 2.104 176.704 174.600 -0.001 0.000 1.014 339 S CA 0.743 59.044 58.200 0.169 0.000 0.957 339 S CB -0.862 62.510 63.200 0.288 0.000 0.784 339 S HN 0.444 nan 8.310 nan 0.000 0.499 340 C N 0.787 120.051 119.300 -0.059 0.000 2.462 340 C HA 0.050 4.510 4.460 0.000 0.000 0.278 340 C C 2.424 177.305 174.990 -0.182 0.000 1.253 340 C CA 0.613 59.519 59.018 -0.187 0.000 1.713 340 C CB -1.563 26.020 27.740 -0.261 0.000 2.049 340 C HN 0.636 nan 8.230 nan 0.000 0.477 341 Y N 1.582 121.847 120.300 -0.059 0.000 2.181 341 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 341 Y C 2.647 178.594 175.900 0.078 0.000 1.146 341 Y CA 1.605 59.687 58.100 -0.029 0.000 1.164 341 Y CB -1.018 37.518 38.460 0.127 0.000 0.982 341 Y HN 0.292 nan 8.280 nan 0.000 0.515 342 A N 0.012 123.014 122.820 0.302 0.000 1.851 342 A HA -0.326 3.994 4.320 0.000 0.000 0.216 342 A C 2.122 179.809 177.584 0.171 0.000 1.195 342 A CA 2.169 54.396 52.037 0.315 0.000 0.622 342 A CB -0.962 18.228 19.000 0.316 0.000 0.831 342 A HN 0.538 nan 8.150 nan 0.000 0.444 343 Q N -1.376 118.382 119.800 -0.071 0.000 2.077 343 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 343 Q C 2.234 178.143 176.000 -0.150 0.000 0.989 343 Q CA 2.026 57.690 55.803 -0.233 0.000 0.853 343 Q CB -0.321 28.126 28.738 -0.485 0.000 0.907 343 Q HN 0.802 nan 8.270 nan 0.000 0.418 344 M N -0.312 119.173 119.600 -0.192 0.000 2.082 344 M HA -0.226 4.255 4.480 0.000 0.000 0.258 344 M C 1.388 177.496 176.300 -0.319 0.000 1.069 344 M CA 1.732 56.862 55.300 -0.283 0.000 1.102 344 M CB -0.051 32.302 32.600 -0.412 0.000 1.336 344 M HN 0.146 nan 8.290 nan 0.000 0.404 345 F N 0.561 120.504 119.950 -0.013 0.000 2.234 345 F HA -0.162 4.365 4.527 0.001 0.000 0.299 345 F C 2.680 178.437 175.800 -0.072 0.000 1.087 345 F CA 1.082 59.060 58.000 -0.036 0.000 1.340 345 F CB -0.824 38.242 39.000 0.111 0.000 1.031 345 F HN 0.252 nan 8.300 nan 0.000 0.500 346 Q N -0.732 119.143 119.800 0.125 0.000 2.119 346 Q HA -0.152 4.189 4.340 0.000 0.000 0.201 346 Q C 2.555 178.514 176.000 -0.068 0.000 0.972 346 Q CA 1.376 57.214 55.803 0.057 0.000 0.847 346 Q CB -1.108 27.680 28.738 0.084 0.000 0.903 346 Q HN 0.415 nan 8.270 nan 0.000 0.433 347 C N 0.500 119.686 119.300 -0.190 0.000 2.429 347 C HA -0.116 4.345 4.460 0.000 0.000 0.277 347 C C 2.840 177.581 174.990 -0.415 0.000 1.262 347 C CA 0.508 59.295 59.018 -0.386 0.000 1.733 347 C CB -1.181 26.123 27.740 -0.725 0.000 2.010 347 C HN 0.416 nan 8.230 nan 0.000 0.483 348 L N 0.187 121.192 121.223 -0.363 0.000 2.093 348 L HA -0.124 4.216 4.340 0.000 0.000 0.208 348 L C 2.839 179.654 176.870 -0.092 0.000 1.085 348 L CA 1.426 56.136 54.840 -0.217 0.000 0.755 348 L CB -0.574 41.413 42.059 -0.120 0.000 0.904 348 L HN 0.327 nan 8.230 nan 0.000 0.435 349 R N -0.243 120.210 120.500 -0.078 0.000 2.070 349 R HA -0.147 4.193 4.340 0.000 0.000 0.233 349 R C 2.251 178.528 176.300 -0.038 0.000 1.137 349 R CA 1.312 57.379 56.100 -0.056 0.000 0.945 349 R CB -0.317 29.958 30.300 -0.043 0.000 0.845 349 R HN 0.323 nan 8.270 nan 0.000 0.430 350 E N 0.440 120.612 120.200 -0.047 0.000 2.106 350 E HA -0.183 4.168 4.350 0.000 0.000 0.192 350 E C 1.914 178.499 176.600 -0.025 0.000 0.984 350 E CA 0.958 57.336 56.400 -0.037 0.000 0.806 350 E CB -0.165 29.513 29.700 -0.037 0.000 0.750 350 E HN 0.164 nan 8.360 nan 0.000 0.458 351 M N 1.614 121.202 119.600 -0.019 0.000 2.082 351 M HA -0.208 4.272 4.480 0.000 0.000 0.258 351 M C 1.748 178.095 176.300 0.078 0.000 1.069 351 M CA 1.888 57.232 55.300 0.074 0.000 1.102 351 M CB -0.463 32.160 32.600 0.038 0.000 1.336 351 M HN 0.001 nan 8.290 nan 0.000 0.404 352 D N -0.416 120.053 120.400 0.114 0.000 2.092 352 D HA -0.250 4.390 4.640 0.000 0.000 0.193 352 D C 1.849 178.111 176.300 -0.063 0.000 0.994 352 D CA 2.397 56.467 54.000 0.116 0.000 0.828 352 D CB -0.262 40.631 40.800 0.156 0.000 0.963 352 D HN 0.585 nan 8.370 nan 0.000 0.450 353 K N 0.086 120.458 120.400 -0.047 0.000 2.057 353 K HA -0.119 4.201 4.320 0.000 0.000 0.207 353 K C 2.076 178.605 176.600 -0.119 0.000 1.049 353 K CA 1.533 57.779 56.287 -0.069 0.000 0.931 353 K CB -0.554 31.918 32.500 -0.048 0.000 0.714 353 K HN 0.124 nan 8.250 nan 0.000 0.440 354 V N 2.171 121.998 119.914 -0.145 0.000 2.223 354 V HA -0.226 3.895 4.120 0.000 0.000 0.244 354 V C 2.227 178.115 176.094 -0.343 0.000 1.045 354 V CA 1.891 64.048 62.300 -0.238 0.000 1.000 354 V CB -0.813 30.832 31.823 -0.296 0.000 0.635 354 V HN 0.468 nan 8.190 nan 0.000 0.445 355 H N 0.412 119.292 119.070 -0.316 0.000 2.556 355 H HA 0.104 4.660 4.556 0.001 0.000 0.268 355 H C 0.391 175.374 175.328 -0.575 0.000 0.996 355 H CA 0.163 55.912 56.048 -0.498 0.000 1.157 355 H CB -0.431 28.813 29.762 -0.864 0.000 1.355 355 H HN 0.503 nan 8.280 nan 0.000 0.597 356 N N 0.798 119.321 118.700 -0.295 0.000 2.650 356 N HA -0.200 4.540 4.740 0.000 0.000 0.272 356 N C 0.069 175.514 175.510 -0.108 0.000 1.058 356 N CA 0.462 53.416 53.050 -0.160 0.000 0.765 356 N CB -1.370 37.068 38.487 -0.082 0.000 0.902 356 N HN 0.276 nan 8.380 nan 0.000 0.551 357 F N -0.183 119.795 119.950 0.045 0.000 2.473 357 F HA 0.188 4.716 4.527 0.000 0.000 0.294 357 F C 2.150 177.952 175.800 0.004 0.000 1.103 357 F CA 0.757 58.773 58.000 0.026 0.000 1.442 357 F CB -0.083 38.916 39.000 -0.001 0.000 1.097 357 F HN 0.449 nan 8.300 nan 0.000 0.547 358 G N 1.556 110.462 108.800 0.178 0.000 2.160 358 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 358 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 358 G C 0.163 175.104 174.900 0.069 0.000 1.022 358 G CA 0.157 45.312 45.100 0.091 0.000 0.741 358 G HN 0.415 nan 8.290 nan 0.000 0.508 359 L N -0.051 121.228 121.223 0.093 0.000 2.453 359 L HA 0.518 4.858 4.340 0.000 0.000 0.272 359 L C 0.418 177.275 176.870 -0.022 0.000 1.182 359 L CA -0.478 54.376 54.840 0.023 0.000 0.858 359 L CB 0.601 42.680 42.059 0.034 0.000 1.120 359 L HN 0.207 nan 8.230 nan 0.000 0.474 360 N N 3.516 122.188 118.700 -0.046 0.000 2.609 360 N HA 0.145 4.885 4.740 0.000 0.000 0.234 360 N C 0.649 176.099 175.510 -0.100 0.000 1.001 360 N CA -0.553 52.459 53.050 -0.063 0.000 0.926 360 N CB 0.924 39.385 38.487 -0.044 0.000 1.130 360 N HN 0.701 nan 8.380 nan 0.000 0.510 361 L N 6.308 127.431 121.223 -0.166 0.000 1.978 361 L HA -0.065 4.275 4.340 0.000 0.000 0.218 361 L C -0.712 175.997 176.870 -0.268 0.000 1.075 361 L CA 2.139 56.810 54.840 -0.282 0.000 0.767 361 L CB -0.802 40.948 42.059 -0.515 0.000 0.890 361 L HN 0.579 nan 8.230 nan 0.000 0.434 362 P HA -0.181 nan 4.420 nan 0.000 0.219 362 P C 1.230 178.495 177.300 -0.059 0.000 1.146 362 P CA 2.068 65.102 63.100 -0.111 0.000 0.808 362 P CB -0.157 31.517 31.700 -0.042 0.000 0.779 363 A N -0.351 122.442 122.820 -0.045 0.000 1.898 363 A HA -0.067 4.253 4.320 0.000 0.000 0.214 363 A C 2.352 179.955 177.584 0.033 0.000 1.183 363 A CA 1.942 53.979 52.037 -0.000 0.000 0.622 363 A CB -1.686 17.311 19.000 -0.005 0.000 0.824 363 A HN 0.144 nan 8.150 nan 0.000 0.444 364 T N 0.176 114.737 114.554 0.011 0.000 2.674 364 T HA -0.108 4.243 4.350 0.000 0.000 0.265 364 T C 1.837 176.599 174.700 0.104 0.000 1.039 364 T CA 1.415 63.571 62.100 0.093 0.000 1.150 364 T CB -0.374 68.514 68.868 0.034 0.000 0.864 364 T HN 0.436 nan 8.240 nan 0.000 0.427 365 I N 0.899 121.407 120.570 -0.104 0.000 2.567 365 I HA -0.145 4.025 4.170 0.000 0.000 0.257 365 I C 2.427 178.553 176.117 0.015 0.000 1.184 365 I CA 0.908 62.078 61.300 -0.216 0.000 1.451 365 I CB -0.300 37.445 38.000 -0.424 0.000 1.089 365 I HN 0.211 nan 8.210 nan 0.000 0.441 366 A N 0.330 123.187 122.820 0.061 0.000 1.930 366 A HA -0.208 4.113 4.320 0.000 0.000 0.217 366 A C 2.286 179.987 177.584 0.195 0.000 1.175 366 A CA 1.938 54.034 52.037 0.099 0.000 0.627 366 A CB -1.175 17.863 19.000 0.064 0.000 0.815 366 A HN 0.577 nan 8.150 nan 0.000 0.443 367 T N -3.879 110.842 114.554 0.278 0.000 3.113 367 T HA -0.004 4.346 4.350 0.000 0.000 0.263 367 T C 1.152 176.127 174.700 0.459 0.000 1.143 367 T CA 0.896 63.182 62.100 0.311 0.000 1.090 367 T CB -0.557 68.491 68.868 0.299 0.000 0.922 367 T HN 0.193 nan 8.240 nan 0.000 0.521 368 F N 1.303 121.406 119.950 0.255 0.000 2.743 368 F HA 0.444 4.971 4.527 0.001 0.000 0.297 368 F C 2.354 178.274 175.800 0.200 0.000 1.131 368 F CA -0.828 57.357 58.000 0.308 0.000 1.426 368 F CB -0.350 38.872 39.000 0.369 0.000 1.116 368 F HN 0.082 nan 8.300 nan 0.000 0.583 369 R N 0.304 120.990 120.500 0.310 0.000 2.211 369 R HA 0.046 4.387 4.340 0.000 0.000 0.240 369 R C 0.482 176.859 176.300 0.129 0.000 1.144 369 R CA 1.066 57.269 56.100 0.172 0.000 0.992 369 R CB -0.204 30.160 30.300 0.106 0.000 0.869 369 R HN 0.211 nan 8.270 nan 0.000 0.462 370 A N -3.337 119.549 122.820 0.111 0.000 2.599 370 A HA 0.568 4.889 4.320 0.000 0.000 0.290 370 A C 0.695 178.272 177.584 -0.013 0.000 1.101 370 A CA -0.360 51.704 52.037 0.045 0.000 0.674 370 A CB 0.679 19.697 19.000 0.030 0.000 1.277 370 A HN 0.151 nan 8.150 nan 0.000 0.419 371 G N -1.265 107.487 108.800 -0.080 0.000 2.674 371 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 371 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 371 G C 1.213 175.990 174.900 -0.205 0.000 1.178 371 G CA 1.228 46.229 45.100 -0.164 0.000 0.721 371 G HN 2.491 nan 8.290 nan 0.000 0.515 372 C N 0.796 120.022 119.300 -0.122 0.000 2.403 372 C HA 0.797 5.257 4.460 0.000 0.000 0.361 372 C C 2.172 177.194 174.990 0.053 0.000 1.274 372 C CA -0.610 58.368 59.018 -0.068 0.000 2.433 372 C CB 0.281 28.009 27.740 -0.019 0.000 2.323 372 C HN 0.394 nan 8.230 nan 0.000 0.614 373 I N 0.823 121.517 120.570 0.206 0.000 2.264 373 I HA -0.142 4.028 4.170 0.000 0.000 0.248 373 I C 2.236 178.562 176.117 0.348 0.000 1.111 373 I CA 1.692 63.184 61.300 0.321 0.000 1.382 373 I CB -1.213 37.011 38.000 0.374 0.000 1.060 373 I HN 0.733 nan 8.210 nan 0.000 0.418 374 L N 1.000 122.424 121.223 0.334 0.000 2.622 374 L HA -0.072 4.268 4.340 0.000 0.000 0.233 374 L C 1.421 178.523 176.870 0.386 0.000 1.156 374 L CA -0.031 54.990 54.840 0.302 0.000 0.866 374 L CB -0.476 41.724 42.059 0.235 0.000 0.980 374 L HN 0.465 nan 8.230 nan 0.000 0.448 375 Q N 0.375 120.359 119.800 0.306 0.000 2.395 375 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 375 Q C 0.072 176.215 176.000 0.239 0.000 1.026 375 Q CA 0.450 56.399 55.803 0.243 0.000 0.900 375 Q CB 0.909 29.732 28.738 0.142 0.000 1.266 375 Q HN 0.083 nan 8.270 nan 0.000 0.430 376 G N 0.329 109.239 108.800 0.183 0.000 2.313 376 G HA2 -0.025 3.935 3.960 0.000 0.000 0.296 376 G HA3 -0.025 3.935 3.960 0.000 0.000 0.296 376 G C -0.927 174.043 174.900 0.116 0.000 1.356 376 G CA -0.290 44.915 45.100 0.176 0.000 0.833 376 G HN 0.703 nan 8.290 nan 0.000 0.552 377 Y N 0.382 120.700 120.300 0.029 0.000 2.081 377 Y HA -0.143 4.407 4.550 0.000 0.000 0.280 377 Y C 2.774 178.623 175.900 -0.084 0.000 1.163 377 Y CA 2.628 60.720 58.100 -0.013 0.000 1.135 377 Y CB -0.331 38.122 38.460 -0.011 0.000 0.970 377 Y HN 0.340 nan 8.280 nan 0.000 0.498 378 L N -0.259 120.790 121.223 -0.290 0.000 2.151 378 L HA -0.323 4.017 4.340 0.000 0.000 0.215 378 L C 2.282 178.898 176.870 -0.424 0.000 1.084 378 L CA 0.967 55.528 54.840 -0.465 0.000 0.764 378 L CB -0.666 41.120 42.059 -0.454 0.000 0.891 378 L HN 0.386 nan 8.230 nan 0.000 0.435 379 L N -0.434 120.598 121.223 -0.319 0.000 2.353 379 L HA -0.206 4.134 4.340 0.000 0.000 0.220 379 L C 2.377 179.133 176.870 -0.190 0.000 1.133 379 L CA 1.517 56.234 54.840 -0.205 0.000 0.798 379 L CB -1.035 41.004 42.059 -0.034 0.000 0.922 379 L HN 0.358 nan 8.230 nan 0.000 0.445 380 K N 0.226 120.446 120.400 -0.299 0.000 1.980 380 K HA -0.102 4.218 4.320 0.000 0.000 0.208 380 K C -0.185 176.284 176.600 -0.220 0.000 1.043 380 K CA 1.038 57.171 56.287 -0.257 0.000 0.938 380 K CB -0.672 31.626 32.500 -0.337 0.000 0.724 380 K HN 0.164 nan 8.250 nan 0.000 0.438 381 P HA -0.148 nan 4.420 nan 0.000 0.215 381 P C 1.226 178.448 177.300 -0.131 0.000 1.153 381 P CA 1.563 64.581 63.100 -0.137 0.000 0.853 381 P CB 0.014 31.711 31.700 -0.004 0.000 0.788 382 M N -1.556 118.007 119.600 -0.062 0.000 2.108 382 M HA -0.152 4.329 4.480 0.000 0.000 0.261 382 M C 1.955 178.148 176.300 -0.177 0.000 1.066 382 M CA 2.065 57.304 55.300 -0.100 0.000 1.107 382 M CB -1.509 31.024 32.600 -0.112 0.000 1.356 382 M HN -0.026 nan 8.290 nan 0.000 0.406 383 T N 0.084 114.561 114.554 -0.129 0.000 2.708 383 T HA -0.145 4.205 4.350 0.000 0.000 0.266 383 T C 1.625 176.286 174.700 -0.065 0.000 1.037 383 T CA 1.424 63.478 62.100 -0.077 0.000 1.146 383 T CB -0.250 68.584 68.868 -0.056 0.000 0.865 383 T HN 0.443 nan 8.240 nan 0.000 0.435 384 E N 0.931 121.074 120.200 -0.095 0.000 2.038 384 E HA -0.147 4.204 4.350 0.000 0.000 0.195 384 E C 2.568 179.096 176.600 -0.120 0.000 1.000 384 E CA 1.093 57.439 56.400 -0.091 0.000 0.803 384 E CB -0.292 29.347 29.700 -0.101 0.000 0.750 384 E HN 0.457 nan 8.360 nan 0.000 0.448 385 A N 0.506 123.198 122.820 -0.213 0.000 1.958 385 A HA -0.219 4.101 4.320 0.000 0.000 0.221 385 A C 1.851 179.268 177.584 -0.278 0.000 1.178 385 A CA 1.563 53.410 52.037 -0.316 0.000 0.642 385 A CB -0.691 18.011 19.000 -0.496 0.000 0.816 385 A HN 0.230 nan 8.150 nan 0.000 0.453 386 F N -0.254 119.601 119.950 -0.159 0.000 2.664 386 F HA 0.094 4.622 4.527 0.000 0.000 0.296 386 F C 2.268 178.000 175.800 -0.114 0.000 1.125 386 F CA 0.854 58.763 58.000 -0.153 0.000 1.444 386 F CB -0.182 38.685 39.000 -0.222 0.000 1.114 386 F HN 0.350 nan 8.300 nan 0.000 0.576 387 E N -0.365 119.876 120.200 0.068 0.000 2.112 387 E HA -0.146 4.204 4.350 0.000 0.000 0.190 387 E C 1.926 178.532 176.600 0.010 0.000 0.979 387 E CA 0.648 57.064 56.400 0.027 0.000 0.814 387 E CB 0.035 29.736 29.700 0.002 0.000 0.762 387 E HN 0.082 nan 8.360 nan 0.000 0.460 388 K N 0.946 121.337 120.400 -0.015 0.000 1.985 388 K HA -0.063 4.258 4.320 0.000 0.000 0.210 388 K C 0.793 177.385 176.600 -0.013 0.000 1.047 388 K CA 1.003 57.273 56.287 -0.028 0.000 0.932 388 K CB 0.067 32.529 32.500 -0.064 0.000 0.716 388 K HN -0.065 nan 8.250 nan 0.000 0.439 389 N N -0.812 117.886 118.700 -0.004 0.000 2.690 389 N HA 0.226 4.967 4.740 0.000 0.000 0.255 389 N C -2.603 172.960 175.510 0.089 0.000 1.195 389 N CA -1.980 51.081 53.050 0.019 0.000 0.790 389 N CB 1.297 39.778 38.487 -0.010 0.000 1.216 389 N HN -0.200 nan 8.380 nan 0.000 0.528 390 P HA -0.064 nan 4.420 nan 0.000 0.218 390 P C -0.180 177.187 177.300 0.113 0.000 1.146 390 P CA 1.230 64.397 63.100 0.111 0.000 0.813 390 P CB 0.222 31.941 31.700 0.031 0.000 0.778 391 N N -0.459 118.290 118.700 0.082 0.000 2.635 391 N HA 0.149 4.889 4.740 0.000 0.000 0.307 391 N C -0.142 175.413 175.510 0.075 0.000 1.433 391 N CA -0.293 52.798 53.050 0.069 0.000 0.973 391 N CB 0.386 38.892 38.487 0.031 0.000 1.304 391 N HN 0.209 nan 8.380 nan 0.000 0.507 392 I N 1.569 122.207 120.570 0.113 0.000 2.529 392 I HA -0.044 4.126 4.170 0.000 0.000 0.284 392 I C 1.680 177.847 176.117 0.083 0.000 1.082 392 I CA 0.109 61.447 61.300 0.062 0.000 1.406 392 I CB 0.997 38.994 38.000 -0.005 0.000 1.405 392 I HN 0.170 nan 8.210 nan 0.000 0.548 393 S N 5.795 121.521 115.700 0.043 0.000 2.365 393 S HA -0.172 4.298 4.470 0.000 0.000 0.225 393 S C 0.780 175.409 174.600 0.048 0.000 1.039 393 S CA 0.903 59.123 58.200 0.035 0.000 1.033 393 S CB -0.292 62.911 63.200 0.005 0.000 0.887 393 S HN 0.848 nan 8.310 nan 0.000 0.447 394 N N -0.646 118.077 118.700 0.039 0.000 2.446 394 N HA 0.157 4.898 4.740 0.000 0.000 0.272 394 N C -0.080 175.459 175.510 0.048 0.000 1.127 394 N CA -0.447 52.639 53.050 0.061 0.000 0.896 394 N CB 1.683 40.148 38.487 -0.037 0.000 1.658 394 N HN 0.140 nan 8.380 nan 0.000 0.483 395 L N 4.036 125.311 121.223 0.087 0.000 2.187 395 L HA 0.053 4.394 4.340 0.000 0.000 0.213 395 L C 2.032 178.994 176.870 0.152 0.000 1.100 395 L CA 1.751 56.586 54.840 -0.008 0.000 0.765 395 L CB -0.406 41.695 42.059 0.070 0.000 0.904 395 L HN 0.716 nan 8.230 nan 0.000 0.437 396 M N -1.938 117.783 119.600 0.201 0.000 2.267 396 M HA -0.284 4.196 4.480 0.000 0.000 0.263 396 M C 2.248 178.764 176.300 0.362 0.000 1.063 396 M CA 1.720 57.209 55.300 0.314 0.000 1.090 396 M CB -0.647 32.113 32.600 0.267 0.000 1.392 396 M HN 0.432 nan 8.290 nan 0.000 0.422 397 C N -0.007 119.437 119.300 0.241 0.000 2.440 397 C HA -0.058 4.402 4.460 0.000 0.000 0.278 397 C C 2.939 177.965 174.990 0.061 0.000 1.295 397 C CA 0.827 59.968 59.018 0.205 0.000 1.738 397 C CB -1.445 26.373 27.740 0.130 0.000 1.987 397 C HN 0.638 nan 8.230 nan 0.000 0.492 398 A N -0.485 122.302 122.820 -0.056 0.000 2.125 398 A HA -0.047 4.273 4.320 0.000 0.000 0.219 398 A C 1.232 178.546 177.584 -0.449 0.000 1.156 398 A CA 1.249 53.103 52.037 -0.305 0.000 0.671 398 A CB -0.600 18.101 19.000 -0.498 0.000 0.794 398 A HN 0.621 nan 8.150 nan 0.000 0.459 399 F N -0.763 119.212 119.950 0.041 0.000 2.772 399 F HA 0.217 4.744 4.527 0.001 0.000 0.302 399 F C 1.698 177.538 175.800 0.067 0.000 1.136 399 F CA -0.140 57.905 58.000 0.075 0.000 1.322 399 F CB -0.108 38.960 39.000 0.114 0.000 0.967 399 F HN 0.332 nan 8.300 nan 0.000 0.513 400 Q N 0.129 120.018 119.800 0.148 0.000 2.077 400 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 400 Q C 1.817 177.834 176.000 0.028 0.000 0.989 400 Q CA 2.627 58.465 55.803 0.058 0.000 0.853 400 Q CB -0.082 28.662 28.738 0.009 0.000 0.907 400 Q HN 0.361 nan 8.270 nan 0.000 0.418 401 T N 0.807 115.382 114.554 0.035 0.000 2.529 401 T HA -0.211 4.140 4.350 0.000 0.000 0.261 401 T C 1.462 176.179 174.700 0.027 0.000 1.110 401 T CA 1.840 63.951 62.100 0.019 0.000 1.192 401 T CB -0.414 68.465 68.868 0.018 0.000 0.864 401 T HN 0.419 nan 8.240 nan 0.000 0.407 402 E N 0.724 120.964 120.200 0.066 0.000 2.169 402 E HA -0.130 4.220 4.350 0.000 0.000 0.202 402 E C 2.050 178.659 176.600 0.015 0.000 1.016 402 E CA 1.018 57.429 56.400 0.019 0.000 0.817 402 E CB -0.479 29.251 29.700 0.050 0.000 0.736 402 E HN 0.536 nan 8.360 nan 0.000 0.462 403 I N -0.007 120.600 120.570 0.063 0.000 2.163 403 I HA -0.261 3.910 4.170 0.000 0.000 0.240 403 I C 2.582 178.697 176.117 -0.004 0.000 1.081 403 I CA 1.061 62.390 61.300 0.048 0.000 1.353 403 I CB -0.252 37.790 38.000 0.069 0.000 1.054 403 I HN 0.037 nan 8.210 nan 0.000 0.407 404 R N 0.880 121.359 120.500 -0.035 0.000 2.117 404 R HA -0.217 4.123 4.340 0.000 0.000 0.243 404 R C 2.305 178.587 176.300 -0.031 0.000 1.143 404 R CA 1.806 57.874 56.100 -0.054 0.000 0.968 404 R CB -0.211 30.053 30.300 -0.061 0.000 0.863 404 R HN 0.415 nan 8.270 nan 0.000 0.444 405 A N -0.741 122.064 122.820 -0.024 0.000 1.872 405 A HA 0.017 4.337 4.320 0.000 0.000 0.214 405 A C 2.120 179.695 177.584 -0.016 0.000 1.187 405 A CA 1.446 53.469 52.037 -0.023 0.000 0.614 405 A CB -0.585 18.396 19.000 -0.033 0.000 0.826 405 A HN 0.515 nan 8.150 nan 0.000 0.442 406 G N -1.072 107.716 108.800 -0.019 0.000 2.939 406 G HA2 0.202 4.162 3.960 0.000 0.000 0.210 406 G HA3 0.202 4.162 3.960 0.000 0.000 0.210 406 G C 1.247 176.178 174.900 0.053 0.000 1.160 406 G CA 0.605 45.700 45.100 -0.008 0.000 0.770 406 G HN 0.339 nan 8.290 nan 0.000 0.543 407 L N 0.797 122.056 121.223 0.061 0.000 2.013 407 L HA -0.133 4.208 4.340 0.000 0.000 0.212 407 L C 2.704 179.623 176.870 0.081 0.000 1.073 407 L CA 2.286 57.184 54.840 0.097 0.000 0.753 407 L CB -0.469 41.612 42.059 0.036 0.000 0.890 407 L HN 0.289 nan 8.230 nan 0.000 0.432 408 Q N -0.683 119.142 119.800 0.042 0.000 2.119 408 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 408 Q C 2.032 178.064 176.000 0.054 0.000 0.972 408 Q CA 1.604 57.425 55.803 0.030 0.000 0.847 408 Q CB -0.257 28.489 28.738 0.013 0.000 0.903 408 Q HN 0.535 nan 8.270 nan 0.000 0.433 409 N N -0.732 118.008 118.700 0.067 0.000 2.120 409 N HA -0.178 4.562 4.740 0.000 0.000 0.188 409 N C 1.394 176.985 175.510 0.135 0.000 1.024 409 N CA 1.192 54.287 53.050 0.075 0.000 0.852 409 N CB -0.546 37.973 38.487 0.054 0.000 1.003 409 N HN 0.318 nan 8.380 nan 0.000 0.424 410 Y N 2.395 122.683 120.300 -0.020 0.000 2.145 410 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 410 Y C 2.200 178.091 175.900 -0.015 0.000 1.145 410 Y CA 1.477 59.564 58.100 -0.022 0.000 1.148 410 Y CB -0.468 37.977 38.460 -0.026 0.000 0.981 410 Y HN -0.000 nan 8.280 nan 0.000 0.507 411 R N -0.052 120.485 120.500 0.062 0.000 2.083 411 R HA -0.173 4.167 4.340 0.000 0.000 0.237 411 R C 1.803 178.103 176.300 0.001 0.000 1.137 411 R CA 1.681 57.753 56.100 -0.047 0.000 0.951 411 R CB -0.396 29.875 30.300 -0.048 0.000 0.851 411 R HN 0.318 nan 8.270 nan 0.000 0.434 412 D N 0.349 120.764 120.400 0.026 0.000 2.144 412 D HA -0.176 4.464 4.640 0.000 0.000 0.199 412 D C 1.738 178.044 176.300 0.010 0.000 0.984 412 D CA 1.133 55.141 54.000 0.014 0.000 0.834 412 D CB -0.159 40.651 40.800 0.017 0.000 0.955 412 D HN 0.053 nan 8.370 nan 0.000 0.465 413 M N 0.373 120.000 119.600 0.045 0.000 2.067 413 M HA -0.109 4.371 4.480 0.000 0.000 0.260 413 M C 1.981 178.297 176.300 0.028 0.000 1.069 413 M CA 1.197 56.518 55.300 0.036 0.000 1.117 413 M CB -0.433 32.219 32.600 0.087 0.000 1.334 413 M HN -0.140 nan 8.290 nan 0.000 0.407 414 V N 0.544 120.498 119.914 0.067 0.000 2.392 414 V HA -0.270 3.850 4.120 0.000 0.000 0.249 414 V C 2.563 178.653 176.094 -0.006 0.000 1.059 414 V CA 1.780 64.101 62.300 0.036 0.000 1.051 414 V CB -1.805 30.027 31.823 0.016 0.000 0.658 414 V HN 0.640 nan 8.190 nan 0.000 0.455 415 A N 0.132 122.943 122.820 -0.016 0.000 1.877 415 A HA -0.204 4.117 4.320 0.000 0.000 0.216 415 A C 2.171 179.736 177.584 -0.032 0.000 1.186 415 A CA 2.148 54.170 52.037 -0.024 0.000 0.620 415 A CB -0.613 18.374 19.000 -0.021 0.000 0.822 415 A HN 0.471 nan 8.150 nan 0.000 0.443 416 L N 0.279 121.471 121.223 -0.052 0.000 2.012 416 L HA -0.130 4.210 4.340 0.000 0.000 0.210 416 L C 2.181 178.992 176.870 -0.099 0.000 1.073 416 L CA 1.948 56.727 54.840 -0.102 0.000 0.748 416 L CB -0.610 41.337 42.059 -0.186 0.000 0.891 416 L HN 0.447 nan 8.230 nan 0.000 0.431 417 I N -0.885 119.640 120.570 -0.074 0.000 2.361 417 I HA -0.254 3.916 4.170 0.000 0.000 0.251 417 I C 2.148 178.250 176.117 -0.025 0.000 1.133 417 I CA 1.472 62.743 61.300 -0.049 0.000 1.413 417 I CB -0.854 37.134 38.000 -0.020 0.000 1.073 417 I HN 0.316 nan 8.210 nan 0.000 0.424 418 T N -0.409 114.134 114.554 -0.020 0.000 2.737 418 T HA -0.146 4.204 4.350 0.000 0.000 0.265 418 T C 2.158 176.852 174.700 -0.011 0.000 1.038 418 T CA 1.723 63.815 62.100 -0.013 0.000 1.144 418 T CB -0.136 68.724 68.868 -0.013 0.000 0.866 418 T HN 0.225 nan 8.240 nan 0.000 0.434 419 S N 0.197 115.890 115.700 -0.012 0.000 2.368 419 S HA -0.042 4.428 4.470 0.000 0.000 0.224 419 S C 1.937 176.543 174.600 0.011 0.000 1.029 419 S CA 1.251 59.450 58.200 -0.001 0.000 0.988 419 S CB -0.021 63.180 63.200 0.001 0.000 0.838 419 S HN 0.288 nan 8.310 nan 0.000 0.462 420 K N -0.102 120.306 120.400 0.014 0.000 2.365 420 K HA 0.376 4.696 4.320 0.000 0.000 0.195 420 K C 0.051 176.675 176.600 0.040 0.000 1.079 420 K CA 0.120 56.435 56.287 0.047 0.000 0.979 420 K CB 0.261 32.828 32.500 0.112 0.000 0.929 420 K HN 0.266 nan 8.250 nan 0.000 0.523 421 L N 0.976 122.207 121.223 0.014 0.000 2.357 421 L HA 0.322 4.663 4.340 0.000 0.000 0.273 421 L C 0.360 177.229 176.870 -0.002 0.000 1.080 421 L CA -0.393 54.453 54.840 0.010 0.000 0.803 421 L CB 1.402 43.461 42.059 -0.000 0.000 1.174 421 L HN 0.059 nan 8.230 nan 0.000 0.443 422 E N 2.140 122.337 120.200 -0.005 0.000 2.354 422 E HA 0.213 4.563 4.350 0.000 0.000 0.260 422 E C -1.013 175.574 176.600 -0.022 0.000 1.405 422 E CA -0.263 56.128 56.400 -0.015 0.000 1.728 422 E CB 0.349 30.040 29.700 -0.015 0.000 1.471 422 E HN 0.424 nan 8.360 nan 0.000 0.441 423 V N -2.421 117.481 119.914 -0.019 0.000 2.925 423 V HA 0.598 4.718 4.120 0.000 0.000 0.311 423 V C -0.255 175.831 176.094 -0.013 0.000 1.104 423 V CA -0.976 61.313 62.300 -0.018 0.000 0.954 423 V CB 2.120 33.936 31.823 -0.013 0.000 1.022 423 V HN 0.018 nan 8.190 nan 0.000 0.427 424 S N 3.924 119.616 115.700 -0.012 0.000 2.525 424 S HA 0.689 5.159 4.470 0.000 0.000 0.278 424 S C 0.144 174.767 174.600 0.039 0.000 1.234 424 S CA -0.424 57.776 58.200 -0.000 0.000 1.058 424 S CB 0.780 63.963 63.200 -0.029 0.000 0.983 424 S HN 1.054 nan 8.310 nan 0.000 0.495 425 I N 0.326 120.926 120.570 0.050 0.000 2.954 425 I HA 0.363 4.534 4.170 0.000 0.000 0.312 425 I C -2.712 173.450 176.117 0.075 0.000 1.391 425 I CA -2.405 58.931 61.300 0.061 0.000 0.906 425 I CB 0.789 38.820 38.000 0.051 0.000 2.079 425 I HN 0.287 nan 8.210 nan 0.000 0.618 426 P HA -0.185 nan 4.420 nan 0.000 0.213 426 P C 1.859 179.197 177.300 0.062 0.000 1.176 426 P CA 1.437 64.604 63.100 0.112 0.000 0.919 426 P CB 0.293 32.085 31.700 0.152 0.000 0.791 427 V N -1.060 118.882 119.914 0.046 0.000 2.591 427 V HA -0.128 3.992 4.120 0.000 0.000 0.249 427 V C 2.485 178.602 176.094 0.038 0.000 1.053 427 V CA 1.171 63.485 62.300 0.022 0.000 1.068 427 V CB -1.137 30.682 31.823 -0.007 0.000 0.689 427 V HN 0.075 nan 8.190 nan 0.000 0.462 428 L N -0.163 121.090 121.223 0.051 0.000 2.131 428 L HA -0.168 4.172 4.340 0.000 0.000 0.210 428 L C 2.660 179.616 176.870 0.143 0.000 1.092 428 L CA 1.712 56.615 54.840 0.105 0.000 0.759 428 L CB -0.327 41.792 42.059 0.101 0.000 0.903 428 L HN 0.412 nan 8.230 nan 0.000 0.435 429 S N -0.610 115.137 115.700 0.078 0.000 2.345 429 S HA -0.112 4.359 4.470 0.000 0.000 0.219 429 S C 2.131 176.748 174.600 0.029 0.000 1.031 429 S CA 1.097 59.320 58.200 0.039 0.000 0.984 429 S CB -0.031 63.188 63.200 0.031 0.000 0.874 429 S HN 0.457 nan 8.310 nan 0.000 0.451 430 A N 0.991 123.836 122.820 0.041 0.000 1.908 430 A HA -0.066 4.255 4.320 0.000 0.000 0.218 430 A C 2.337 179.966 177.584 0.076 0.000 1.181 430 A CA 2.240 54.303 52.037 0.043 0.000 0.627 430 A CB -1.119 17.898 19.000 0.028 0.000 0.818 430 A HN 0.586 nan 8.150 nan 0.000 0.445 431 S N -0.471 115.283 115.700 0.090 0.000 2.399 431 S HA -0.139 4.331 4.470 0.000 0.000 0.231 431 S C 1.785 176.494 174.600 0.183 0.000 1.022 431 S CA 1.376 59.667 58.200 0.151 0.000 0.983 431 S CB -0.389 62.899 63.200 0.147 0.000 0.803 431 S HN 0.510 nan 8.310 nan 0.000 0.480 432 L N 2.583 123.836 121.223 0.049 0.000 2.093 432 L HA 0.064 4.404 4.340 0.000 0.000 0.208 432 L C 1.595 178.427 176.870 -0.064 0.000 1.085 432 L CA 1.600 56.327 54.840 -0.188 0.000 0.755 432 L CB -0.836 40.899 42.059 -0.541 0.000 0.904 432 L HN 0.114 nan 8.230 nan 0.000 0.435 433 N N -1.343 117.356 118.700 -0.002 0.000 2.270 433 N HA -0.222 4.519 4.740 0.000 0.000 0.181 433 N C 1.790 177.345 175.510 0.075 0.000 1.016 433 N CA 1.321 54.383 53.050 0.021 0.000 0.870 433 N CB -0.378 38.120 38.487 0.019 0.000 0.979 433 N HN 0.475 nan 8.380 nan 0.000 0.431 434 Y N 2.133 122.441 120.300 0.012 0.000 2.145 434 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 434 Y C 2.231 178.154 175.900 0.038 0.000 1.145 434 Y CA 1.173 59.287 58.100 0.022 0.000 1.148 434 Y CB -0.453 38.022 38.460 0.024 0.000 0.981 434 Y HN -0.215 nan 8.280 nan 0.000 0.507 435 V N 0.021 119.973 119.914 0.064 0.000 2.261 435 V HA -0.346 3.774 4.120 0.000 0.000 0.246 435 V C 2.561 178.717 176.094 0.102 0.000 1.047 435 V CA 2.644 64.989 62.300 0.075 0.000 1.015 435 V CB -1.660 30.289 31.823 0.210 0.000 0.642 435 V HN 0.657 nan 8.190 nan 0.000 0.446 436 T N -0.637 113.953 114.554 0.059 0.000 2.746 436 T HA -0.137 4.214 4.350 0.000 0.000 0.267 436 T C 1.942 176.671 174.700 0.048 0.000 1.039 436 T CA 1.582 63.720 62.100 0.064 0.000 1.142 436 T CB -0.539 68.338 68.868 0.015 0.000 0.866 436 T HN 0.480 nan 8.240 nan 0.000 0.444 437 A N 1.984 124.802 122.820 -0.004 0.000 1.898 437 A HA 0.125 4.445 4.320 0.000 0.000 0.216 437 A C 2.457 179.987 177.584 -0.089 0.000 1.181 437 A CA 1.598 53.630 52.037 -0.008 0.000 0.620 437 A CB -0.682 18.329 19.000 0.019 0.000 0.819 437 A HN 0.422 nan 8.150 nan 0.000 0.442 438 M N -1.537 117.906 119.600 -0.261 0.000 2.460 438 M HA 0.039 4.520 4.480 0.000 0.000 0.263 438 M C 0.846 176.925 176.300 -0.369 0.000 1.071 438 M CA 0.998 56.055 55.300 -0.406 0.000 1.096 438 M CB -1.086 31.055 32.600 -0.765 0.000 1.408 438 M HN 0.428 nan 8.290 nan 0.000 0.463 439 F N -0.308 119.579 119.950 -0.105 0.000 2.695 439 F HA 0.130 4.658 4.527 0.001 0.000 0.303 439 F C 0.706 176.479 175.800 -0.045 0.000 1.091 439 F CA -0.003 57.960 58.000 -0.062 0.000 1.300 439 F CB -0.027 38.945 39.000 -0.047 0.000 1.071 439 F HN -0.167 nan 8.300 nan 0.000 0.578 440 T N 2.388 117.001 114.554 0.098 0.000 2.733 440 T HA 0.177 4.528 4.350 0.000 0.000 0.294 440 T C -1.454 173.255 174.700 0.015 0.000 0.956 440 T CA -1.068 61.066 62.100 0.056 0.000 0.987 440 T CB 1.508 70.401 68.868 0.043 0.000 0.920 440 T HN -0.089 nan 8.240 nan 0.000 0.470 441 P HA 0.024 nan 4.420 nan 0.000 0.216 441 P C 0.325 177.608 177.300 -0.029 0.000 1.153 441 P CA 0.761 63.858 63.100 -0.005 0.000 0.844 441 P CB 0.259 31.961 31.700 0.004 0.000 0.787 442 T N 0.921 115.457 114.554 -0.031 0.000 2.791 442 T HA 0.456 4.807 4.350 0.000 0.000 0.288 442 T C -0.383 174.273 174.700 -0.074 0.000 0.999 442 T CA -0.433 61.633 62.100 -0.056 0.000 0.952 442 T CB 0.456 69.299 68.868 -0.043 0.000 0.938 442 T HN -0.165 nan 8.240 nan 0.000 0.444 443 L N 4.262 125.397 121.223 -0.147 0.000 2.255 443 L HA 0.397 4.737 4.340 0.000 0.000 0.289 443 L C 1.634 178.341 176.870 -0.271 0.000 1.046 443 L CA -0.742 53.965 54.840 -0.221 0.000 0.816 443 L CB 1.006 42.809 42.059 -0.426 0.000 1.197 443 L HN 0.502 nan 8.230 nan 0.000 0.427 444 K N 2.564 122.899 120.400 -0.108 0.000 2.148 444 K HA -0.183 4.138 4.320 0.000 0.000 0.204 444 K C 1.799 178.376 176.600 -0.039 0.000 1.050 444 K CA 1.401 57.651 56.287 -0.062 0.000 0.942 444 K CB -0.110 32.391 32.500 0.002 0.000 0.724 444 K HN 0.697 nan 8.250 nan 0.000 0.446 445 Y N -0.245 120.045 120.300 -0.017 0.000 2.403 445 Y HA -0.016 4.535 4.550 0.001 0.000 0.291 445 Y C 2.003 177.891 175.900 -0.019 0.000 1.143 445 Y CA 0.927 59.017 58.100 -0.017 0.000 1.257 445 Y CB -1.187 37.266 38.460 -0.011 0.000 0.984 445 Y HN -0.082 nan 8.280 nan 0.000 0.550 446 G N 0.262 108.759 108.800 -0.506 0.000 2.448 446 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 446 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 446 G C 1.390 176.199 174.900 -0.152 0.000 1.135 446 G CA 0.669 45.555 45.100 -0.357 0.000 0.784 446 G HN 0.556 nan 8.290 nan 0.000 0.543 447 Q N -0.661 119.060 119.800 -0.132 0.000 2.049 447 Q HA 0.046 4.387 4.340 0.000 0.000 0.198 447 Q C 2.448 178.394 176.000 -0.090 0.000 0.971 447 Q CA 0.860 56.601 55.803 -0.104 0.000 0.833 447 Q CB -0.243 28.439 28.738 -0.094 0.000 0.896 447 Q HN 0.408 nan 8.270 nan 0.000 0.434 448 L N 0.518 121.715 121.223 -0.044 0.000 1.994 448 L HA -0.161 4.180 4.340 0.000 0.000 0.208 448 L C 2.200 179.053 176.870 -0.029 0.000 1.071 448 L CA 1.428 56.249 54.840 -0.031 0.000 0.745 448 L CB -0.486 41.580 42.059 0.011 0.000 0.892 448 L HN -0.013 nan 8.230 nan 0.000 0.431 449 V N -1.028 118.897 119.914 0.018 0.000 2.332 449 V HA -0.310 3.810 4.120 0.000 0.000 0.248 449 V C 2.645 178.731 176.094 -0.014 0.000 1.055 449 V CA 1.890 64.209 62.300 0.031 0.000 1.038 449 V CB -0.946 30.934 31.823 0.095 0.000 0.651 449 V HN 0.494 nan 8.190 nan 0.000 0.450 450 S N -0.161 115.520 115.700 -0.032 0.000 2.353 450 S HA -0.150 4.320 4.470 0.000 0.000 0.222 450 S C 1.889 176.458 174.600 -0.051 0.000 1.035 450 S CA 1.767 59.950 58.200 -0.029 0.000 1.025 450 S CB -0.356 62.822 63.200 -0.036 0.000 0.902 450 S HN 0.484 nan 8.310 nan 0.000 0.440 451 L N 1.208 122.347 121.223 -0.140 0.000 2.056 451 L HA -0.165 4.176 4.340 0.000 0.000 0.207 451 L C 2.735 179.517 176.870 -0.148 0.000 1.078 451 L CA 1.197 55.943 54.840 -0.157 0.000 0.749 451 L CB -0.667 41.288 42.059 -0.173 0.000 0.901 451 L HN 0.371 nan 8.230 nan 0.000 0.433 452 Q N -0.118 119.582 119.800 -0.167 0.000 2.096 452 Q HA -0.285 4.055 4.340 0.000 0.000 0.208 452 Q C 2.337 178.112 176.000 -0.376 0.000 0.993 452 Q CA 1.758 57.444 55.803 -0.196 0.000 0.862 452 Q CB -0.257 28.464 28.738 -0.028 0.000 0.915 452 Q HN 0.429 nan 8.270 nan 0.000 0.416 453 R N 0.239 120.535 120.500 -0.341 0.000 2.152 453 R HA -0.158 4.183 4.340 0.000 0.000 0.232 453 R C 1.742 177.764 176.300 -0.464 0.000 1.117 453 R CA 1.437 57.188 56.100 -0.581 0.000 0.981 453 R CB -0.078 30.080 30.300 -0.236 0.000 0.870 453 R HN 0.291 nan 8.270 nan 0.000 0.451 454 D N -0.422 119.891 120.400 -0.146 0.000 2.103 454 D HA -0.105 4.535 4.640 0.000 0.000 0.199 454 D C 1.734 178.015 176.300 -0.031 0.000 0.978 454 D CA 0.918 54.987 54.000 0.115 0.000 0.829 454 D CB 0.196 41.331 40.800 0.558 0.000 0.981 454 D HN -0.104 nan 8.370 nan 0.000 0.464 455 V N 0.551 120.216 119.914 -0.415 0.000 2.233 455 V HA -0.314 3.806 4.120 0.000 0.000 0.252 455 V C 2.347 178.318 176.094 -0.205 0.000 1.063 455 V CA 2.398 64.263 62.300 -0.724 0.000 1.032 455 V CB -1.061 30.272 31.823 -0.818 0.000 0.645 455 V HN 0.405 nan 8.190 nan 0.000 0.446 456 F N 1.032 120.925 119.950 -0.094 0.000 2.374 456 F HA 0.428 4.955 4.527 0.001 0.000 0.291 456 F C 2.034 177.843 175.800 0.015 0.000 1.084 456 F CA 0.945 58.931 58.000 -0.024 0.000 1.413 456 F CB -1.135 37.852 39.000 -0.022 0.000 1.099 456 F HN 0.033 nan 8.300 nan 0.000 0.534 457 G N -0.394 108.336 108.800 -0.117 0.000 3.088 457 G HA2 0.110 4.070 3.960 0.000 0.000 0.217 457 G HA3 0.110 4.070 3.960 0.000 0.000 0.217 457 G C 0.333 175.031 174.900 -0.337 0.000 1.159 457 G CA -0.332 44.715 45.100 -0.090 0.000 0.760 457 G HN 0.104 nan 8.290 nan 0.000 0.550 458 R N 0.381 120.799 120.500 -0.135 0.000 3.627 458 R HA -0.169 4.172 4.340 0.000 0.000 0.281 458 R C 0.508 176.752 176.300 -0.093 0.000 1.140 458 R CA 0.775 56.852 56.100 -0.037 0.000 0.761 458 R CB -3.073 27.215 30.300 -0.020 0.000 1.181 458 R HN 0.608 nan 8.270 nan 0.000 0.472 459 H N -0.209 118.864 119.070 0.004 0.000 2.547 459 H HA 0.122 4.678 4.556 0.000 0.000 0.272 459 H C 1.701 177.042 175.328 0.022 0.000 0.989 459 H CA 1.253 57.306 56.048 0.008 0.000 1.214 459 H CB 0.318 30.072 29.762 -0.013 0.000 1.389 459 H HN 0.647 nan 8.280 nan 0.000 0.577 460 G N 0.783 109.679 108.800 0.160 0.000 2.828 460 G HA2 -0.199 3.761 3.960 0.000 0.000 0.463 460 G HA3 -0.199 3.761 3.960 0.000 0.000 0.463 460 G C -1.067 173.919 174.900 0.143 0.000 1.394 460 G CA -0.170 44.946 45.100 0.026 0.000 0.862 460 G HN 0.520 nan 8.290 nan 0.000 0.540 461 Y N -2.886 117.451 120.300 0.063 0.000 2.624 461 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 461 Y C -0.378 175.534 175.900 0.020 0.000 1.155 461 Y CA -1.246 56.876 58.100 0.037 0.000 1.046 461 Y CB 0.712 39.196 38.460 0.039 0.000 1.316 461 Y HN 0.713 nan 8.280 nan 0.000 0.457 462 E N 2.533 122.833 120.200 0.167 0.000 2.301 462 E HA 0.436 4.786 4.350 0.000 0.000 0.275 462 E C -0.631 176.059 176.600 0.150 0.000 1.030 462 E CA -1.045 55.407 56.400 0.088 0.000 0.852 462 E CB 1.037 30.768 29.700 0.050 0.000 1.060 462 E HN 0.369 nan 8.360 nan 0.000 0.401 463 R N 1.108 121.663 120.500 0.091 0.000 2.598 463 R HA 0.155 4.495 4.340 0.000 0.000 0.279 463 R C 0.900 177.226 176.300 0.044 0.000 0.984 463 R CA -0.206 55.950 56.100 0.093 0.000 0.999 463 R CB 1.557 31.897 30.300 0.067 0.000 1.114 463 R HN 0.493 nan 8.270 nan 0.000 0.493 464 V N -1.473 118.459 119.914 0.030 0.000 3.235 464 V HA -0.048 4.072 4.120 0.000 0.000 0.259 464 V C 1.186 177.284 176.094 0.007 0.000 1.133 464 V CA 1.495 63.801 62.300 0.010 0.000 1.128 464 V CB -0.366 31.456 31.823 -0.001 0.000 0.757 464 V HN 0.764 nan 8.190 nan 0.000 0.469 465 D N -0.152 120.255 120.400 0.012 0.000 2.463 465 D HA 0.094 4.735 4.640 0.000 0.000 0.237 465 D C 1.101 177.404 176.300 0.006 0.000 1.013 465 D CA 0.516 54.520 54.000 0.007 0.000 0.910 465 D CB 0.103 40.906 40.800 0.005 0.000 1.080 465 D HN 0.475 nan 8.370 nan 0.000 0.498 466 K N -0.116 120.289 120.400 0.009 0.000 2.399 466 K HA 0.424 4.744 4.320 0.000 0.000 0.247 466 K C -0.773 175.827 176.600 -0.001 0.000 1.036 466 K CA -0.563 55.725 56.287 0.002 0.000 0.977 466 K CB 0.730 33.229 32.500 -0.001 0.000 1.272 466 K HN 0.153 nan 8.250 nan 0.000 0.501 467 D N -1.447 118.949 120.400 -0.007 0.000 2.738 467 D HA 0.594 5.235 4.640 0.000 0.000 0.237 467 D C 0.024 176.314 176.300 -0.016 0.000 1.123 467 D CA -0.446 53.549 54.000 -0.009 0.000 0.856 467 D CB 1.810 42.606 40.800 -0.007 0.000 1.552 467 D HN 0.634 nan 8.370 nan 0.000 0.480 468 G N 1.014 109.804 108.800 -0.018 0.000 2.428 468 G HA2 -0.015 3.945 3.960 0.000 0.000 0.202 468 G HA3 -0.015 3.945 3.960 0.000 0.000 0.202 468 G C -1.051 173.824 174.900 -0.041 0.000 1.247 468 G CA -0.968 44.116 45.100 -0.027 0.000 1.020 468 G HN 0.689 nan 8.290 nan 0.000 0.529 469 R N 0.207 120.668 120.500 -0.064 0.000 2.711 469 R HA 0.658 4.999 4.340 0.000 0.000 0.284 469 R C -0.398 175.789 176.300 -0.189 0.000 0.968 469 R CA -0.700 55.330 56.100 -0.115 0.000 0.924 469 R CB 2.153 32.400 30.300 -0.088 0.000 1.162 469 R HN 0.673 nan 8.270 nan 0.000 0.465 470 E N 0.681 120.654 120.200 -0.380 0.000 2.336 470 E HA 0.399 4.750 4.350 0.000 0.000 0.267 470 E C -1.527 174.620 176.600 -0.755 0.000 0.906 470 E CA -0.532 55.594 56.400 -0.455 0.000 0.781 470 E CB 2.322 31.803 29.700 -0.365 0.000 1.261 470 E HN 0.353 nan 8.360 nan 0.000 0.436 471 S N 2.536 118.015 115.700 -0.368 0.000 2.614 471 S HA 0.437 4.908 4.470 0.000 0.000 0.288 471 S C -1.256 173.388 174.600 0.073 0.000 1.137 471 S CA -0.648 57.473 58.200 -0.132 0.000 0.992 471 S CB 0.467 63.648 63.200 -0.032 0.000 1.026 471 S HN 0.445 nan 8.310 nan 0.000 0.486 472 F N 3.032 122.989 119.950 0.011 0.000 2.368 472 F HA 0.532 5.060 4.527 0.000 0.000 0.308 472 F C 0.487 175.953 175.800 -0.558 0.000 1.198 472 F CA -0.268 57.516 58.000 -0.361 0.000 1.130 472 F CB 0.765 39.305 39.000 -0.766 0.000 1.300 472 F HN 0.421 nan 8.300 nan 0.000 0.537 473 Q N 2.149 121.219 119.800 -1.216 0.000 2.322 473 Q HA 0.208 4.549 4.340 0.000 0.000 0.265 473 Q C -1.644 173.852 176.000 -0.840 0.000 0.985 473 Q CA -0.248 55.085 55.803 -0.783 0.000 0.849 473 Q CB 1.577 29.962 28.738 -0.588 0.000 1.274 473 Q HN 0.604 nan 8.270 nan 0.000 0.449 474 W N 2.274 123.517 121.300 -0.095 0.000 2.706 474 W HA 0.526 5.187 4.660 0.001 0.000 0.346 474 W C -1.706 174.808 176.519 -0.009 0.000 1.071 474 W CA -1.657 55.684 57.345 -0.007 0.000 1.206 474 W CB -0.042 29.466 29.460 0.080 0.000 1.413 474 W HN 0.432 nan 8.180 nan 0.000 0.542 475 P HA 0.102 nan 4.420 nan 0.000 0.272 475 P C -0.637 176.752 177.300 0.148 0.000 1.223 475 P CA -0.414 62.781 63.100 0.158 0.000 0.784 475 P CB 0.635 32.426 31.700 0.150 0.000 0.923 476 E N 0.378 120.635 120.200 0.095 0.000 2.398 476 E HA 0.087 4.437 4.350 0.000 0.000 0.263 476 E C 0.412 177.054 176.600 0.071 0.000 1.046 476 E CA -0.022 56.425 56.400 0.078 0.000 0.908 476 E CB 0.398 30.130 29.700 0.053 0.000 0.963 476 E HN 0.382 nan 8.360 nan 0.000 0.431 477 L N 1.199 122.457 121.223 0.059 0.000 2.781 477 L HA 0.158 4.498 4.340 0.000 0.000 0.245 477 L C 0.664 177.551 176.870 0.030 0.000 1.118 477 L CA 0.164 55.030 54.840 0.044 0.000 0.918 477 L CB 0.414 42.495 42.059 0.036 0.000 1.246 477 L HN 0.462 nan 8.230 nan 0.000 0.526 478 Q N 0.000 119.817 119.800 0.028 0.000 2.315 478 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 478 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 478 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 478 Q HN 0.000 nan 8.270 nan 0.000 0.481