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_A 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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 M N 3.088 122.691 119.600 0.005 0.000 2.228 2 M HA 0.266 4.746 4.480 -0.000 0.000 0.351 2 M C 0.874 177.165 176.300 -0.015 0.000 1.233 2 M CA -0.001 55.303 55.300 0.008 0.000 1.129 2 M CB -0.220 32.370 32.600 -0.018 0.000 1.604 2 M HN 0.724 nan 8.290 nan 0.000 0.457 3 D N 1.024 121.445 120.400 0.035 0.000 2.149 3 D HA 0.022 4.662 4.640 -0.000 0.000 0.201 3 D C 0.341 176.636 176.300 -0.009 0.000 0.972 3 D CA 1.094 55.125 54.000 0.051 0.000 0.835 3 D CB 0.648 41.565 40.800 0.196 0.000 0.966 3 D HN 0.348 nan 8.370 nan 0.000 0.476 4 V N -0.724 119.175 119.914 -0.024 0.000 3.120 4 V HA 0.617 4.736 4.120 -0.000 0.000 0.303 4 V C -1.177 174.880 176.094 -0.061 0.000 1.238 4 V CA -0.676 61.587 62.300 -0.061 0.000 1.008 4 V CB 2.214 33.982 31.823 -0.093 0.000 1.064 4 V HN 0.089 nan 8.190 nan 0.000 0.434 5 G N 2.634 111.401 108.800 -0.056 0.000 2.461 5 G HA2 0.637 4.596 3.960 -0.000 0.000 0.323 5 G HA3 0.637 4.596 3.960 -0.000 0.000 0.323 5 G C -1.631 173.402 174.900 0.222 0.000 1.229 5 G CA -0.506 44.589 45.100 -0.008 0.000 0.941 5 G HN 0.796 nan 8.290 nan 0.000 0.477 6 V N 2.259 122.357 119.914 0.307 0.000 2.444 6 V HA 0.393 4.512 4.120 -0.000 0.000 0.294 6 V C -0.306 175.919 176.094 0.218 0.000 1.022 6 V CA -0.607 61.811 62.300 0.197 0.000 0.850 6 V CB 1.760 33.636 31.823 0.088 0.000 0.992 6 V HN 0.550 nan 8.190 nan 0.000 0.426 7 V N 4.029 124.025 119.914 0.136 0.000 2.370 7 V HA 0.870 4.990 4.120 -0.000 0.000 0.283 7 V C 0.540 176.625 176.094 -0.014 0.000 1.023 7 V CA 0.217 62.549 62.300 0.054 0.000 0.857 7 V CB 0.976 32.820 31.823 0.036 0.000 0.985 7 V HN 1.246 nan 8.190 nan 0.000 0.443 8 G N 4.873 113.622 108.800 -0.086 0.000 3.238 8 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.684 8 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.684 8 G C -0.743 174.077 174.900 -0.135 0.000 1.156 8 G CA -0.916 44.117 45.100 -0.110 0.000 1.048 8 G HN 0.701 nan 8.290 nan 0.000 0.462 9 L N 3.002 124.112 121.223 -0.188 0.000 2.536 9 L HA 0.457 4.797 4.340 -0.000 0.000 0.242 9 L C 1.577 178.378 176.870 -0.114 0.000 1.280 9 L CA 0.237 54.946 54.840 -0.218 0.000 1.221 9 L CB -0.215 41.649 42.059 -0.324 0.000 1.449 9 L HN 0.677 nan 8.230 nan 0.000 0.405 10 G N -0.016 108.740 108.800 -0.072 0.000 2.714 10 G HA2 0.307 4.267 3.960 -0.000 0.000 0.197 10 G HA3 0.307 4.267 3.960 -0.000 0.000 0.197 10 G C 1.196 176.092 174.900 -0.006 0.000 1.449 10 G CA 0.142 45.224 45.100 -0.031 0.000 1.065 10 G HN 0.107 nan 8.290 nan 0.000 0.575 11 V N -1.307 118.610 119.914 0.005 0.000 2.295 11 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 11 V C 2.680 178.786 176.094 0.020 0.000 1.049 11 V CA 1.882 64.193 62.300 0.018 0.000 1.024 11 V CB -0.904 30.929 31.823 0.016 0.000 0.648 11 V HN 0.425 nan 8.190 nan 0.000 0.447 12 M N 1.449 121.054 119.600 0.008 0.000 2.115 12 M HA 0.147 4.627 4.480 -0.000 0.000 0.261 12 M C 2.590 178.895 176.300 0.008 0.000 1.079 12 M CA 1.990 57.295 55.300 0.008 0.000 1.143 12 M CB -2.088 30.513 32.600 0.002 0.000 1.332 12 M HN 0.452 nan 8.290 nan 0.000 0.421 13 G N 0.668 109.460 108.800 -0.013 0.000 2.556 13 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 13 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 13 G C 1.667 176.528 174.900 -0.066 0.000 1.156 13 G CA 2.002 47.078 45.100 -0.041 0.000 0.766 13 G HN 0.559 nan 8.290 nan 0.000 0.583 14 A N 0.694 123.473 122.820 -0.068 0.000 1.898 14 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 14 A C 2.317 180.017 177.584 0.192 0.000 1.181 14 A CA 1.752 53.777 52.037 -0.021 0.000 0.620 14 A CB -0.427 18.652 19.000 0.132 0.000 0.819 14 A HN 0.376 nan 8.150 nan 0.000 0.442 15 N N -0.163 118.620 118.700 0.137 0.000 2.084 15 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 15 N C 1.723 177.292 175.510 0.099 0.000 1.030 15 N CA 1.591 54.717 53.050 0.127 0.000 0.849 15 N CB -0.492 38.041 38.487 0.077 0.000 1.012 15 N HN 0.407 nan 8.380 nan 0.000 0.423 16 L N 1.585 122.849 121.223 0.067 0.000 1.970 16 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 16 L C 2.268 179.175 176.870 0.061 0.000 1.071 16 L CA 2.025 56.900 54.840 0.059 0.000 0.751 16 L CB -1.127 40.965 42.059 0.056 0.000 0.889 16 L HN 0.143 nan 8.230 nan 0.000 0.432 17 A N -0.480 122.384 122.820 0.072 0.000 1.881 17 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 17 A C 2.181 179.848 177.584 0.139 0.000 1.215 17 A CA 2.511 54.610 52.037 0.103 0.000 0.648 17 A CB -1.218 17.851 19.000 0.116 0.000 0.832 17 A HN 0.477 nan 8.150 nan 0.000 0.455 18 L N 0.554 121.904 121.223 0.212 0.000 1.971 18 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 18 L C 2.442 179.265 176.870 -0.080 0.000 1.072 18 L CA 2.293 57.241 54.840 0.180 0.000 0.758 18 L CB -1.426 40.787 42.059 0.256 0.000 0.889 18 L HN 0.638 nan 8.230 nan 0.000 0.433 19 N N 0.573 119.256 118.700 -0.028 0.000 2.036 19 N HA -0.262 4.478 4.740 -0.000 0.000 0.199 19 N C 1.838 177.291 175.510 -0.095 0.000 1.036 19 N CA 2.312 55.322 53.050 -0.067 0.000 0.870 19 N CB -0.322 38.165 38.487 -0.001 0.000 1.055 19 N HN 0.443 nan 8.380 nan 0.000 0.436 20 I N 0.453 120.993 120.570 -0.049 0.000 2.394 20 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 20 I C 2.424 178.553 176.117 0.020 0.000 1.136 20 I CA 0.919 62.193 61.300 -0.043 0.000 1.425 20 I CB -0.389 37.550 38.000 -0.102 0.000 1.079 20 I HN 0.176 nan 8.210 nan 0.000 0.425 21 A N 0.562 123.350 122.820 -0.053 0.000 1.873 21 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 21 A C 2.351 179.742 177.584 -0.323 0.000 1.186 21 A CA 1.719 53.724 52.037 -0.055 0.000 0.616 21 A CB -0.625 18.421 19.000 0.077 0.000 0.823 21 A HN 0.458 nan 8.150 nan 0.000 0.442 22 E N -0.280 119.410 120.200 -0.850 0.000 2.265 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 22 E C 1.056 177.493 176.600 -0.272 0.000 0.996 22 E CA 0.897 56.745 56.400 -0.920 0.000 0.832 22 E CB 0.034 29.164 29.700 -0.951 0.000 0.756 22 E HN 0.305 nan 8.360 nan 0.000 0.491 23 K N -0.733 119.606 120.400 -0.103 0.000 2.525 23 K HA 0.022 4.341 4.320 -0.000 0.000 0.192 23 K C 1.199 177.830 176.600 0.053 0.000 1.029 23 K CA 0.833 57.160 56.287 0.067 0.000 1.029 23 K CB 0.570 33.201 32.500 0.218 0.000 0.814 23 K HN 0.318 nan 8.250 nan 0.000 0.503 24 G N 0.975 109.782 108.800 0.011 0.000 2.176 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 24 G C -0.145 174.674 174.900 -0.134 0.000 0.986 24 G CA -0.442 44.606 45.100 -0.088 0.000 0.643 24 G HN 0.170 nan 8.290 nan 0.000 0.522 25 F N 1.310 121.244 119.950 -0.028 0.000 2.385 25 F HA 0.582 5.108 4.527 -0.000 0.000 0.336 25 F C 0.983 176.791 175.800 0.013 0.000 1.100 25 F CA -0.735 57.255 58.000 -0.016 0.000 1.116 25 F CB 1.080 40.060 39.000 -0.032 0.000 1.166 25 F HN -0.150 nan 8.300 nan 0.000 0.511 26 K N 2.528 123.046 120.400 0.197 0.000 2.316 26 K HA 0.454 4.774 4.320 -0.000 0.000 0.289 26 K C -0.863 175.823 176.600 0.143 0.000 1.070 26 K CA -0.539 55.836 56.287 0.148 0.000 0.928 26 K CB 0.980 33.541 32.500 0.102 0.000 1.039 26 K HN 0.510 nan 8.250 nan 0.000 0.480 27 V N 0.278 120.284 119.914 0.153 0.000 2.378 27 V HA 0.631 4.751 4.120 -0.000 0.000 0.288 27 V C -0.033 176.164 176.094 0.172 0.000 1.016 27 V CA -1.005 61.373 62.300 0.130 0.000 0.840 27 V CB 1.211 33.109 31.823 0.124 0.000 0.994 27 V HN 0.765 nan 8.190 nan 0.000 0.431 28 A N 4.613 127.501 122.820 0.113 0.000 2.425 28 A HA 0.692 5.012 4.320 -0.000 0.000 0.249 28 A C -0.027 177.765 177.584 0.346 0.000 1.084 28 A CA -0.031 52.122 52.037 0.193 0.000 0.781 28 A CB 1.144 19.980 19.000 -0.274 0.000 1.019 28 A HN 1.721 nan 8.150 nan 0.000 0.490 29 V N 2.694 122.929 119.914 0.536 0.000 2.960 29 V HA 0.887 5.006 4.120 -0.000 0.000 0.315 29 V C -1.426 175.021 176.094 0.588 0.000 1.087 29 V CA -0.626 61.950 62.300 0.460 0.000 0.982 29 V CB 1.890 33.833 31.823 0.201 0.000 1.039 29 V HN 0.973 nan 8.190 nan 0.000 0.437 30 F N 4.750 124.762 119.950 0.103 0.000 2.622 30 F HA 0.632 5.159 4.527 -0.000 0.000 0.318 30 F C -0.930 174.774 175.800 -0.161 0.000 1.135 30 F CA -0.526 57.399 58.000 -0.124 0.000 1.015 30 F CB 1.760 40.324 39.000 -0.727 0.000 1.275 30 F HN 0.601 nan 8.300 nan 0.000 0.457 31 N N 2.805 120.835 118.700 -1.118 0.000 2.321 31 N HA 0.515 5.255 4.740 -0.000 0.000 0.290 31 N C 0.349 175.232 175.510 -1.044 0.000 1.212 31 N CA -0.717 51.844 53.050 -0.816 0.000 0.767 31 N CB 1.948 40.175 38.487 -0.434 0.000 1.494 31 N HN 0.513 nan 8.380 nan 0.000 0.479 32 R N -0.438 119.756 120.500 -0.511 0.000 2.070 32 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 32 R C 0.185 176.381 176.300 -0.173 0.000 1.138 32 R CA 1.492 57.431 56.100 -0.269 0.000 0.936 32 R CB -1.078 29.149 30.300 -0.120 0.000 0.839 32 R HN 0.558 nan 8.270 nan 0.000 0.429 33 T N 0.837 115.311 114.554 -0.134 0.000 2.782 33 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 33 T C 0.280 174.960 174.700 -0.033 0.000 0.944 33 T CA -0.436 61.636 62.100 -0.046 0.000 1.001 33 T CB 0.259 69.107 68.868 -0.034 0.000 0.932 33 T HN 0.206 nan 8.240 nan 0.000 0.524 34 Y N 3.940 124.173 120.300 -0.111 0.000 2.228 34 Y HA -0.314 4.236 4.550 -0.000 0.000 0.285 34 Y C 2.486 178.368 175.900 -0.030 0.000 1.178 34 Y CA 2.177 60.233 58.100 -0.073 0.000 1.202 34 Y CB -0.477 37.985 38.460 0.002 0.000 0.974 34 Y HN 0.728 nan 8.280 nan 0.000 0.527 35 S N -0.158 115.607 115.700 0.109 0.000 2.368 35 S HA -0.385 4.085 4.470 -0.000 0.000 0.226 35 S C 2.044 176.611 174.600 -0.054 0.000 1.044 35 S CA 1.808 60.030 58.200 0.037 0.000 1.062 35 S CB -0.794 62.437 63.200 0.052 0.000 0.931 35 S HN 0.560 nan 8.310 nan 0.000 0.440 36 K N 1.233 121.598 120.400 -0.058 0.000 2.074 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 36 K C 2.343 178.910 176.600 -0.055 0.000 1.048 36 K CA 1.563 57.820 56.287 -0.050 0.000 0.926 36 K CB -0.489 31.970 32.500 -0.068 0.000 0.713 36 K HN 0.423 nan 8.250 nan 0.000 0.444 37 S N 0.916 116.517 115.700 -0.166 0.000 2.387 37 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 37 S C 1.563 176.109 174.600 -0.090 0.000 1.035 37 S CA 1.369 59.471 58.200 -0.163 0.000 1.014 37 S CB -0.282 62.696 63.200 -0.371 0.000 0.836 37 S HN 0.368 nan 8.310 nan 0.000 0.466 38 E N 1.200 121.275 120.200 -0.208 0.000 2.007 38 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 38 E C 2.167 178.750 176.600 -0.028 0.000 0.999 38 E CA 0.918 57.244 56.400 -0.123 0.000 0.811 38 E CB -0.584 29.060 29.700 -0.093 0.000 0.762 38 E HN 0.669 nan 8.360 nan 0.000 0.450 39 E N 0.202 120.399 120.200 -0.005 0.000 2.147 39 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 39 E C 2.037 178.658 176.600 0.034 0.000 1.005 39 E CA 1.051 57.459 56.400 0.013 0.000 0.810 39 E CB -0.235 29.480 29.700 0.024 0.000 0.736 39 E HN 0.153 nan 8.360 nan 0.000 0.460 40 F N 1.040 120.954 119.950 -0.059 0.000 2.031 40 F HA -0.230 4.297 4.527 -0.000 0.000 0.295 40 F C 2.288 178.071 175.800 -0.029 0.000 1.133 40 F CA 1.674 59.651 58.000 -0.037 0.000 1.188 40 F CB -0.334 38.643 39.000 -0.039 0.000 0.974 40 F HN 0.024 nan 8.300 nan 0.000 0.473 41 M N 0.551 120.105 119.600 -0.076 0.000 2.195 41 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 41 M C 2.143 178.329 176.300 -0.188 0.000 1.066 41 M CA 1.651 56.856 55.300 -0.159 0.000 1.089 41 M CB -1.344 31.245 32.600 -0.018 0.000 1.377 41 M HN 0.264 nan 8.290 nan 0.000 0.411 42 K N 0.430 120.752 120.400 -0.130 0.000 1.965 42 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 42 K C 1.912 178.428 176.600 -0.140 0.000 1.046 42 K CA 1.800 58.024 56.287 -0.106 0.000 0.944 42 K CB -0.268 32.195 32.500 -0.063 0.000 0.726 42 K HN 0.217 nan 8.250 nan 0.000 0.441 43 A N 0.986 123.717 122.820 -0.148 0.000 2.139 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 43 A C 1.126 178.591 177.584 -0.198 0.000 1.159 43 A CA 1.756 53.706 52.037 -0.145 0.000 0.662 43 A CB -0.413 18.520 19.000 -0.112 0.000 0.796 43 A HN 0.504 nan 8.150 nan 0.000 0.463 44 N N -1.289 117.236 118.700 -0.292 0.000 2.238 44 N HA 0.286 5.026 4.740 -0.000 0.000 0.235 44 N C 1.296 176.650 175.510 -0.260 0.000 1.209 44 N CA 0.659 53.523 53.050 -0.309 0.000 0.879 44 N CB 0.605 38.816 38.487 -0.459 0.000 1.136 44 N HN 0.407 nan 8.380 nan 0.000 0.517 45 A N 1.302 124.004 122.820 -0.198 0.000 1.902 45 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 45 A C 2.312 179.802 177.584 -0.157 0.000 1.181 45 A CA 2.042 53.988 52.037 -0.151 0.000 0.623 45 A CB -0.490 18.445 19.000 -0.109 0.000 0.818 45 A HN 0.363 nan 8.150 nan 0.000 0.443 46 S N -0.101 115.505 115.700 -0.157 0.000 2.522 46 S HA 0.414 4.884 4.470 -0.000 0.000 0.227 46 S C 1.081 175.551 174.600 -0.216 0.000 0.986 46 S CA 0.390 58.499 58.200 -0.152 0.000 0.929 46 S CB -0.864 62.267 63.200 -0.116 0.000 0.769 46 S HN 0.995 nan 8.310 nan 0.000 0.529 47 A N 2.945 125.573 122.820 -0.321 0.000 2.555 47 A HA 0.319 4.639 4.320 -0.000 0.000 0.233 47 A C -0.884 176.378 177.584 -0.537 0.000 1.060 47 A CA -0.823 50.889 52.037 -0.542 0.000 0.759 47 A CB -0.284 18.153 19.000 -0.937 0.000 0.995 47 A HN 0.288 nan 8.150 nan 0.000 0.506 48 P HA -0.080 nan 4.420 nan 0.000 0.222 48 P C 0.429 177.625 177.300 -0.174 0.000 1.147 48 P CA 1.311 64.274 63.100 -0.227 0.000 0.790 48 P CB -0.018 31.644 31.700 -0.064 0.000 0.780 49 F N -4.042 115.911 119.950 0.006 0.000 2.647 49 F HA 0.649 5.176 4.527 -0.000 0.000 0.300 49 F C 1.523 177.336 175.800 0.022 0.000 1.106 49 F CA -0.937 57.074 58.000 0.018 0.000 1.313 49 F CB -1.214 37.806 39.000 0.033 0.000 1.007 49 F HN -0.249 nan 8.300 nan 0.000 0.536 50 A N 0.989 123.693 122.820 -0.193 0.000 2.225 50 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 50 A C 2.299 179.896 177.584 0.022 0.000 1.164 50 A CA 1.284 53.271 52.037 -0.084 0.000 0.710 50 A CB -1.353 17.551 19.000 -0.160 0.000 0.780 50 A HN 0.569 nan 8.150 nan 0.000 0.473 51 G N -0.709 108.119 108.800 0.046 0.000 2.712 51 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.212 51 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.212 51 G C 0.997 175.954 174.900 0.096 0.000 1.142 51 G CA 0.368 45.502 45.100 0.056 0.000 0.789 51 G HN 0.530 nan 8.290 nan 0.000 0.535 52 N N 0.243 119.034 118.700 0.152 0.000 2.280 52 N HA 0.140 4.880 4.740 -0.000 0.000 0.192 52 N C 0.019 175.645 175.510 0.194 0.000 1.109 52 N CA 0.078 53.229 53.050 0.168 0.000 0.855 52 N CB 0.690 39.294 38.487 0.194 0.000 0.974 52 N HN 0.230 nan 8.380 nan 0.000 0.482 53 L N 1.263 122.601 121.223 0.193 0.000 2.297 53 L HA 0.310 4.650 4.340 -0.000 0.000 0.277 53 L C 0.150 177.133 176.870 0.189 0.000 1.040 53 L CA -0.305 54.669 54.840 0.223 0.000 0.867 53 L CB 0.921 43.128 42.059 0.247 0.000 1.244 53 L HN -0.315 nan 8.230 nan 0.000 0.433 54 K N 2.755 123.287 120.400 0.220 0.000 2.268 54 K HA 0.572 4.891 4.320 -0.000 0.000 0.276 54 K C -0.107 176.671 176.600 0.297 0.000 1.080 54 K CA -0.303 56.098 56.287 0.189 0.000 0.910 54 K CB 1.376 34.014 32.500 0.230 0.000 1.163 54 K HN 0.588 nan 8.250 nan 0.000 0.465 55 A N 3.775 126.694 122.820 0.165 0.000 2.340 55 A HA 0.614 4.934 4.320 -0.000 0.000 0.268 55 A C -0.910 176.802 177.584 0.214 0.000 1.100 55 A CA -0.212 51.976 52.037 0.252 0.000 0.803 55 A CB 0.227 19.304 19.000 0.128 0.000 1.043 55 A HN 0.621 nan 8.150 nan 0.000 0.488 56 F N -0.586 119.584 119.950 0.367 0.000 2.620 56 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 56 F C 1.489 177.686 175.800 0.661 0.000 1.069 56 F CA -0.468 57.820 58.000 0.479 0.000 0.953 56 F CB 1.898 41.203 39.000 0.507 0.000 1.322 56 F HN 0.773 nan 8.300 nan 0.000 0.479 57 E N -0.322 120.347 120.200 0.783 0.000 2.094 57 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 57 E C 0.030 176.895 176.600 0.442 0.000 0.950 57 E CA 0.797 57.487 56.400 0.484 0.000 0.842 57 E CB -0.128 29.654 29.700 0.137 0.000 0.816 57 E HN 0.554 nan 8.360 nan 0.000 0.465 58 T N -1.549 113.196 114.554 0.317 0.000 2.856 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 58 T C 1.236 175.892 174.700 -0.073 0.000 1.008 58 T CA -0.809 61.367 62.100 0.127 0.000 0.997 58 T CB 1.790 70.716 68.868 0.096 0.000 0.992 58 T HN -0.095 nan 8.240 nan 0.000 0.454 59 M N 1.473 120.867 119.600 -0.343 0.000 2.080 59 M HA -0.118 4.361 4.480 -0.000 0.000 0.260 59 M C 2.400 178.633 176.300 -0.111 0.000 1.068 59 M CA 1.875 56.878 55.300 -0.496 0.000 1.109 59 M CB -0.807 31.527 32.600 -0.444 0.000 1.342 59 M HN 0.874 nan 8.290 nan 0.000 0.405 60 E N 0.316 120.492 120.200 -0.040 0.000 2.209 60 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 60 E C 1.788 178.413 176.600 0.043 0.000 0.993 60 E CA 1.613 58.027 56.400 0.024 0.000 0.819 60 E CB -0.627 29.088 29.700 0.025 0.000 0.745 60 E HN 0.514 nan 8.360 nan 0.000 0.477 61 A N 1.046 123.910 122.820 0.074 0.000 1.903 61 A HA 0.045 4.365 4.320 -0.000 0.000 0.213 61 A C 1.964 179.475 177.584 -0.121 0.000 1.185 61 A CA 0.626 52.746 52.037 0.138 0.000 0.628 61 A CB -0.756 18.465 19.000 0.368 0.000 0.830 61 A HN 0.266 nan 8.150 nan 0.000 0.446 62 F N 1.406 121.061 119.950 -0.492 0.000 2.134 62 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 62 F C 2.308 177.822 175.800 -0.477 0.000 1.097 62 F CA 1.407 58.860 58.000 -0.911 0.000 1.264 62 F CB -0.236 38.421 39.000 -0.572 0.000 1.001 62 F HN 0.220 nan 8.300 nan 0.000 0.479 63 A N 0.128 122.929 122.820 -0.032 0.000 2.014 63 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 63 A C 2.266 179.744 177.584 -0.176 0.000 1.163 63 A CA 1.240 53.287 52.037 0.016 0.000 0.652 63 A CB -1.302 17.864 19.000 0.277 0.000 0.808 63 A HN 0.495 nan 8.150 nan 0.000 0.449 64 A N 0.141 122.871 122.820 -0.149 0.000 2.072 64 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 64 A C 2.338 179.842 177.584 -0.133 0.000 1.156 64 A CA 1.545 53.513 52.037 -0.115 0.000 0.701 64 A CB -0.653 18.326 19.000 -0.035 0.000 0.816 64 A HN 0.869 nan 8.150 nan 0.000 0.458 65 S N -0.090 115.487 115.700 -0.205 0.000 2.447 65 S HA 0.092 4.562 4.470 -0.000 0.000 0.233 65 S C 0.654 175.154 174.600 -0.166 0.000 1.006 65 S CA 0.070 58.191 58.200 -0.132 0.000 0.957 65 S CB -0.740 62.396 63.200 -0.106 0.000 0.773 65 S HN 0.378 nan 8.310 nan 0.000 0.507 66 L N 3.026 124.088 121.223 -0.268 0.000 2.380 66 L HA 0.289 4.628 4.340 -0.000 0.000 0.273 66 L C 0.488 177.250 176.870 -0.180 0.000 1.138 66 L CA -0.723 53.975 54.840 -0.237 0.000 0.832 66 L CB 0.398 42.269 42.059 -0.314 0.000 1.124 66 L HN 0.259 nan 8.230 nan 0.000 0.454 67 K N 3.196 123.519 120.400 -0.127 0.000 2.412 67 K HA 0.097 4.417 4.320 -0.000 0.000 0.284 67 K C -0.238 176.285 176.600 -0.128 0.000 1.046 67 K CA -0.447 55.778 56.287 -0.103 0.000 0.999 67 K CB 0.672 33.133 32.500 -0.065 0.000 0.941 67 K HN 0.445 nan 8.250 nan 0.000 0.474 68 K N 4.264 124.585 120.400 -0.132 0.000 2.472 68 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 68 K C -2.087 174.450 176.600 -0.105 0.000 1.028 68 K CA -1.210 54.991 56.287 -0.143 0.000 1.045 68 K CB 0.259 32.689 32.500 -0.117 0.000 0.902 68 K HN 0.479 nan 8.250 nan 0.000 0.478 69 P HA 0.219 nan 4.420 nan 0.000 0.280 69 P C -0.958 176.240 177.300 -0.171 0.000 1.244 69 P CA -0.573 62.446 63.100 -0.134 0.000 0.784 69 P CB 0.852 32.504 31.700 -0.080 0.000 0.913 70 R N 1.881 122.202 120.500 -0.298 0.000 2.863 70 R HA 0.362 4.701 4.340 -0.000 0.000 0.273 70 R C 0.209 176.458 176.300 -0.086 0.000 1.057 70 R CA 0.341 56.255 56.100 -0.310 0.000 1.191 70 R CB 0.156 29.991 30.300 -0.774 0.000 1.104 70 R HN 0.412 nan 8.270 nan 0.000 0.519 71 K N 0.117 120.518 120.400 0.002 0.000 2.615 71 K HA 0.597 4.916 4.320 -0.000 0.000 0.249 71 K C -1.612 175.055 176.600 0.112 0.000 0.977 71 K CA -0.513 55.804 56.287 0.049 0.000 0.833 71 K CB 2.290 34.768 32.500 -0.036 0.000 1.208 71 K HN 0.604 nan 8.250 nan 0.000 0.443 72 A N 4.349 127.276 122.820 0.178 0.000 2.332 72 A HA 0.508 4.828 4.320 -0.000 0.000 0.300 72 A C -0.633 177.000 177.584 0.082 0.000 1.153 72 A CA -0.794 51.353 52.037 0.182 0.000 0.764 72 A CB 0.506 19.673 19.000 0.278 0.000 1.174 72 A HN 0.679 nan 8.150 nan 0.000 0.467 73 L N 3.684 124.940 121.223 0.056 0.000 2.315 73 L HA 0.337 4.677 4.340 -0.000 0.000 0.283 73 L C -0.376 176.513 176.870 0.031 0.000 1.089 73 L CA -0.046 54.798 54.840 0.007 0.000 0.833 73 L CB 0.447 42.494 42.059 -0.020 0.000 1.170 73 L HN 0.564 nan 8.230 nan 0.000 0.442 74 I N 5.377 125.956 120.570 0.016 0.000 2.308 74 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 74 I C 0.538 176.666 176.117 0.020 0.000 1.078 74 I CA 0.019 61.333 61.300 0.024 0.000 1.292 74 I CB 0.859 38.880 38.000 0.033 0.000 1.423 74 I HN 0.602 nan 8.210 nan 0.000 0.493 75 L N 7.660 128.892 121.223 0.014 0.000 2.984 75 L HA 0.203 4.542 4.340 -0.000 0.000 0.246 75 L C -0.252 176.618 176.870 0.000 0.000 1.268 75 L CA -0.107 54.738 54.840 0.008 0.000 1.054 75 L CB 0.242 42.301 42.059 -0.000 0.000 1.393 75 L HN 0.347 nan 8.230 nan 0.000 0.532 76 V N 0.408 120.325 119.914 0.006 0.000 2.334 76 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 76 V C 0.308 176.415 176.094 0.021 0.000 1.040 76 V CA -0.831 61.470 62.300 0.002 0.000 0.866 76 V CB 0.634 32.456 31.823 -0.002 0.000 1.019 76 V HN 0.354 nan 8.190 nan 0.000 0.468 77 Q N 4.236 124.048 119.800 0.021 0.000 2.263 77 Q HA 0.576 4.916 4.340 -0.000 0.000 0.270 77 Q C 0.190 176.215 176.000 0.042 0.000 1.104 77 Q CA 0.282 56.107 55.803 0.037 0.000 0.909 77 Q CB 0.748 29.504 28.738 0.030 0.000 1.214 77 Q HN 0.901 nan 8.270 nan 0.000 0.400 78 A N 1.668 124.524 122.820 0.060 0.000 4.028 78 A HA 0.787 5.107 4.320 -0.000 0.000 0.281 78 A C 0.040 177.676 177.584 0.085 0.000 1.061 78 A CA 0.084 52.157 52.037 0.061 0.000 0.580 78 A CB 0.360 19.385 19.000 0.040 0.000 1.662 78 A HN 0.604 nan 8.150 nan 0.000 0.781 79 G N -2.390 106.451 108.800 0.068 0.000 3.408 79 G HA2 0.517 4.477 3.960 -0.000 0.000 0.214 79 G HA3 0.517 4.477 3.960 -0.000 0.000 0.214 79 G C 1.279 176.199 174.900 0.033 0.000 1.557 79 G CA 1.566 46.706 45.100 0.066 0.000 0.801 79 G HN 1.636 nan 8.290 nan 0.000 0.883 80 A N 1.259 124.097 122.820 0.029 0.000 1.861 80 A HA 0.574 4.893 4.320 -0.000 0.000 0.212 80 A C 2.705 180.296 177.584 0.012 0.000 1.199 80 A CA 2.262 54.307 52.037 0.014 0.000 0.613 80 A CB -0.893 18.115 19.000 0.014 0.000 0.846 80 A HN 1.153 nan 8.150 nan 0.000 0.446 81 A N -0.583 122.247 122.820 0.017 0.000 1.978 81 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 81 A C 2.248 179.841 177.584 0.014 0.000 1.170 81 A CA 2.418 54.463 52.037 0.013 0.000 0.636 81 A CB -1.339 17.668 19.000 0.012 0.000 0.810 81 A HN 0.441 nan 8.150 nan 0.000 0.448 82 T N 0.097 114.665 114.554 0.024 0.000 2.746 82 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 82 T C 1.525 176.236 174.700 0.019 0.000 1.039 82 T CA 1.471 63.590 62.100 0.031 0.000 1.142 82 T CB -0.361 68.538 68.868 0.053 0.000 0.866 82 T HN 0.504 nan 8.240 nan 0.000 0.444 83 D N 0.580 120.983 120.400 0.006 0.000 2.144 83 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 83 D C 2.389 178.679 176.300 -0.017 0.000 0.978 83 D CA 0.908 54.900 54.000 -0.014 0.000 0.833 83 D CB -0.200 40.585 40.800 -0.024 0.000 0.961 83 D HN 0.309 nan 8.370 nan 0.000 0.470 84 S N 0.065 115.759 115.700 -0.010 0.000 2.356 84 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 84 S C 2.023 176.614 174.600 -0.016 0.000 1.032 84 S CA 1.862 60.056 58.200 -0.011 0.000 1.005 84 S CB -0.268 62.931 63.200 -0.002 0.000 0.867 84 S HN 0.169 nan 8.310 nan 0.000 0.449 85 T N 2.780 117.328 114.554 -0.011 0.000 2.746 85 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 85 T C 1.739 176.406 174.700 -0.055 0.000 1.039 85 T CA 1.506 63.593 62.100 -0.021 0.000 1.142 85 T CB -0.405 68.460 68.868 -0.006 0.000 0.866 85 T HN 0.423 nan 8.240 nan 0.000 0.444 86 I N 1.033 121.579 120.570 -0.039 0.000 2.361 86 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 86 I C 2.623 178.695 176.117 -0.075 0.000 1.133 86 I CA 1.107 62.375 61.300 -0.054 0.000 1.413 86 I CB -0.425 37.560 38.000 -0.024 0.000 1.073 86 I HN 0.210 nan 8.210 nan 0.000 0.424 87 E N 0.702 120.867 120.200 -0.058 0.000 2.046 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 87 E C 2.197 178.757 176.600 -0.066 0.000 0.982 87 E CA 0.872 57.240 56.400 -0.054 0.000 0.800 87 E CB -0.352 29.326 29.700 -0.037 0.000 0.756 87 E HN 0.512 nan 8.360 nan 0.000 0.449 88 Q N 0.726 120.482 119.800 -0.072 0.000 1.998 88 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 88 Q C 2.629 178.546 176.000 -0.139 0.000 1.002 88 Q CA 1.233 56.982 55.803 -0.090 0.000 0.858 88 Q CB -0.870 27.810 28.738 -0.098 0.000 0.932 88 Q HN 0.279 nan 8.270 nan 0.000 0.416 89 L N 0.972 122.063 121.223 -0.220 0.000 1.963 89 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 89 L C 2.751 179.441 176.870 -0.300 0.000 1.076 89 L CA 1.793 56.393 54.840 -0.400 0.000 0.772 89 L CB -0.600 41.144 42.059 -0.525 0.000 0.892 89 L HN 0.277 nan 8.230 nan 0.000 0.435 90 K N -0.029 120.264 120.400 -0.179 0.000 2.144 90 K HA -0.323 3.997 4.320 -0.000 0.000 0.209 90 K C 2.191 178.801 176.600 0.015 0.000 1.047 90 K CA 2.089 58.344 56.287 -0.052 0.000 0.927 90 K CB -0.007 32.470 32.500 -0.039 0.000 0.716 90 K HN 0.013 nan 8.250 nan 0.000 0.454 91 K N 0.432 120.827 120.400 -0.007 0.000 2.044 91 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 91 K C 1.723 178.360 176.600 0.062 0.000 1.049 91 K CA 1.414 57.714 56.287 0.021 0.000 0.945 91 K CB -0.024 32.475 32.500 -0.002 0.000 0.724 91 K HN 0.153 nan 8.250 nan 0.000 0.440 92 V N -0.686 119.272 119.914 0.074 0.000 3.510 92 V HA 0.234 4.354 4.120 -0.000 0.000 0.270 92 V C 0.221 176.519 176.094 0.339 0.000 1.201 92 V CA 0.062 62.450 62.300 0.146 0.000 1.166 92 V CB -0.838 31.052 31.823 0.110 0.000 0.825 92 V HN -0.076 nan 8.190 nan 0.000 0.484 93 F N 0.991 120.936 119.950 -0.007 0.000 2.440 93 F HA 0.695 5.221 4.527 -0.000 0.000 0.328 93 F C 0.599 176.397 175.800 -0.003 0.000 1.070 93 F CA -1.895 56.103 58.000 -0.003 0.000 1.011 93 F CB 1.568 40.574 39.000 0.010 0.000 1.226 93 F HN 0.106 nan 8.300 nan 0.000 0.491 94 E N 0.305 120.529 120.200 0.041 0.000 2.212 94 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 94 E C -0.992 175.617 176.600 0.015 0.000 0.956 94 E CA -1.280 55.121 56.400 0.003 0.000 0.825 94 E CB 1.177 30.839 29.700 -0.064 0.000 1.167 94 E HN 0.284 nan 8.360 nan 0.000 0.400 95 K N 0.762 121.173 120.400 0.019 0.000 2.405 95 K HA 0.146 4.466 4.320 -0.000 0.000 0.273 95 K C 0.754 177.358 176.600 0.008 0.000 1.116 95 K CA 0.826 57.127 56.287 0.023 0.000 1.155 95 K CB -0.378 32.131 32.500 0.015 0.000 0.858 95 K HN 0.748 nan 8.250 nan 0.000 0.477 96 G N 1.662 110.477 108.800 0.025 0.000 2.436 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 96 G C -0.274 174.636 174.900 0.016 0.000 1.026 96 G CA -0.157 44.951 45.100 0.013 0.000 0.658 96 G HN 0.657 nan 8.290 nan 0.000 0.499 97 D N 0.784 121.185 120.400 0.002 0.000 2.307 97 D HA 0.410 5.050 4.640 -0.000 0.000 0.234 97 D C 0.969 177.345 176.300 0.126 0.000 1.308 97 D CA 0.616 54.617 54.000 0.001 0.000 0.886 97 D CB 0.514 41.233 40.800 -0.135 0.000 1.202 97 D HN 0.483 nan 8.370 nan 0.000 0.479 98 I N 0.076 120.747 120.570 0.168 0.000 2.569 98 I HA 0.334 4.504 4.170 -0.000 0.000 0.296 98 I C -0.540 175.717 176.117 0.233 0.000 1.028 98 I CA -0.745 60.655 61.300 0.167 0.000 1.082 98 I CB 1.731 39.774 38.000 0.071 0.000 1.264 98 I HN -0.041 nan 8.210 nan 0.000 0.429 99 L N 6.033 127.357 121.223 0.168 0.000 2.404 99 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 99 L C -1.083 175.745 176.870 -0.070 0.000 0.980 99 L CA -0.778 54.138 54.840 0.126 0.000 0.836 99 L CB 2.146 44.343 42.059 0.229 0.000 1.238 99 L HN 0.279 nan 8.230 nan 0.000 0.408 100 V N 1.589 121.434 119.914 -0.115 0.000 2.357 100 V HA 0.235 4.355 4.120 -0.000 0.000 0.284 100 V C -0.444 175.524 176.094 -0.210 0.000 1.018 100 V CA -0.583 61.559 62.300 -0.263 0.000 0.841 100 V CB 1.779 33.503 31.823 -0.165 0.000 0.991 100 V HN 0.588 nan 8.190 nan 0.000 0.437 101 D N 3.418 123.617 120.400 -0.335 0.000 2.396 101 D HA 0.258 4.898 4.640 -0.000 0.000 0.225 101 D C 1.193 177.455 176.300 -0.063 0.000 1.121 101 D CA -0.093 53.854 54.000 -0.088 0.000 0.853 101 D CB 1.519 42.382 40.800 0.105 0.000 1.043 101 D HN 0.680 nan 8.370 nan 0.000 0.500 102 T N 0.285 114.828 114.554 -0.018 0.000 3.144 102 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 102 T C 1.896 176.620 174.700 0.041 0.000 1.089 102 T CA 0.065 62.171 62.100 0.011 0.000 0.989 102 T CB 0.232 69.114 68.868 0.022 0.000 0.992 102 T HN 0.289 nan 8.240 nan 0.000 0.540 103 G N 2.434 111.266 108.800 0.054 0.000 2.732 103 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.222 103 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.222 103 G C 0.888 175.845 174.900 0.096 0.000 1.203 103 G CA 1.195 46.341 45.100 0.077 0.000 0.780 103 G HN 0.652 nan 8.290 nan 0.000 0.621 104 N N -1.714 117.060 118.700 0.122 0.000 3.327 104 N HA -0.049 4.691 4.740 -0.000 0.000 0.247 104 N C -0.100 175.572 175.510 0.270 0.000 1.142 104 N CA 0.892 54.040 53.050 0.163 0.000 0.762 104 N CB -1.438 37.128 38.487 0.131 0.000 1.143 104 N HN 0.836 nan 8.380 nan 0.000 0.553 105 A N -0.513 122.441 122.820 0.222 0.000 2.312 105 A HA 0.672 4.991 4.320 -0.000 0.000 0.310 105 A C 0.066 177.685 177.584 0.059 0.000 1.139 105 A CA -0.421 51.726 52.037 0.184 0.000 0.886 105 A CB 0.549 19.591 19.000 0.070 0.000 1.350 105 A HN 0.398 nan 8.150 nan 0.000 0.479 106 H N -0.199 118.634 119.070 -0.395 0.000 3.001 106 H HA 0.167 4.722 4.556 -0.000 0.000 0.334 106 H C 0.992 176.195 175.328 -0.208 0.000 1.034 106 H CA 1.368 57.153 56.048 -0.438 0.000 1.420 106 H CB 0.186 29.457 29.762 -0.818 0.000 1.405 106 H HN 0.564 nan 8.280 nan 0.000 0.593 107 F N 2.523 122.387 119.950 -0.144 0.000 2.250 107 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 107 F C 1.770 177.600 175.800 0.050 0.000 1.077 107 F CA 0.874 58.857 58.000 -0.028 0.000 1.348 107 F CB -0.303 38.669 39.000 -0.046 0.000 1.040 107 F HN 0.363 nan 8.300 nan 0.000 0.509 108 K N 0.555 120.594 120.400 -0.603 0.000 2.097 108 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 108 K C 1.591 178.088 176.600 -0.173 0.000 1.049 108 K CA 1.641 57.687 56.287 -0.403 0.000 0.933 108 K CB -0.383 31.835 32.500 -0.469 0.000 0.717 108 K HN 0.293 nan 8.250 nan 0.000 0.442 109 D N 0.629 120.940 120.400 -0.148 0.000 2.144 109 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 109 D C 2.062 178.338 176.300 -0.040 0.000 0.978 109 D CA 0.953 54.891 54.000 -0.103 0.000 0.833 109 D CB -0.009 40.735 40.800 -0.094 0.000 0.961 109 D HN 0.141 nan 8.370 nan 0.000 0.470 110 Q N 0.255 120.085 119.800 0.050 0.000 2.084 110 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 110 Q C 2.366 178.428 176.000 0.104 0.000 0.978 110 Q CA 1.272 57.176 55.803 0.168 0.000 0.844 110 Q CB -0.912 27.995 28.738 0.282 0.000 0.898 110 Q HN 0.337 nan 8.270 nan 0.000 0.426 111 G N 1.215 110.073 108.800 0.096 0.000 2.462 111 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 111 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 111 G C 1.573 176.473 174.900 -0.000 0.000 1.121 111 G CA 0.892 46.046 45.100 0.090 0.000 0.758 111 G HN 0.302 nan 8.290 nan 0.000 0.559 112 R N 0.151 120.616 120.500 -0.058 0.000 2.065 112 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 112 R C 2.720 178.908 176.300 -0.187 0.000 1.161 112 R CA 0.815 56.854 56.100 -0.101 0.000 0.923 112 R CB -0.394 29.843 30.300 -0.106 0.000 0.822 112 R HN 0.195 nan 8.270 nan 0.000 0.437 113 R N 0.362 120.687 120.500 -0.291 0.000 2.159 113 R HA -0.260 4.080 4.340 -0.000 0.000 0.252 113 R C 2.332 178.205 176.300 -0.711 0.000 1.144 113 R CA 1.992 57.768 56.100 -0.540 0.000 0.961 113 R CB -0.688 29.145 30.300 -0.778 0.000 0.877 113 R HN 0.414 nan 8.270 nan 0.000 0.444 114 A N 1.102 123.520 122.820 -0.670 0.000 1.834 114 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 114 A C 2.103 179.616 177.584 -0.117 0.000 1.203 114 A CA 1.592 53.455 52.037 -0.290 0.000 0.621 114 A CB -0.764 18.304 19.000 0.114 0.000 0.841 114 A HN 0.382 nan 8.150 nan 0.000 0.446 115 Q N -0.671 119.091 119.800 -0.064 0.000 2.118 115 Q HA -0.325 4.015 4.340 -0.000 0.000 0.211 115 Q C 2.385 178.358 176.000 -0.045 0.000 0.998 115 Q CA 2.250 58.036 55.803 -0.028 0.000 0.872 115 Q CB -0.326 28.403 28.738 -0.016 0.000 0.925 115 Q HN 0.812 nan 8.270 nan 0.000 0.414 116 Q N 0.283 120.032 119.800 -0.085 0.000 1.993 116 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 116 Q C 2.296 178.263 176.000 -0.054 0.000 0.984 116 Q CA 1.305 57.065 55.803 -0.071 0.000 0.837 116 Q CB -0.300 28.380 28.738 -0.097 0.000 0.902 116 Q HN 0.368 nan 8.270 nan 0.000 0.423 117 L N 0.921 122.096 121.223 -0.081 0.000 2.021 117 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 117 L C 2.361 179.240 176.870 0.014 0.000 1.074 117 L CA 1.559 56.378 54.840 -0.036 0.000 0.760 117 L CB -0.603 41.421 42.059 -0.057 0.000 0.889 117 L HN 0.321 nan 8.230 nan 0.000 0.433 118 E N -0.046 120.169 120.200 0.025 0.000 2.118 118 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 118 E C 2.118 178.736 176.600 0.030 0.000 0.992 118 E CA 1.155 57.583 56.400 0.045 0.000 0.804 118 E CB -0.203 29.529 29.700 0.053 0.000 0.741 118 E HN 0.536 nan 8.360 nan 0.000 0.458 119 A N 0.728 123.557 122.820 0.015 0.000 2.209 119 A HA 0.159 4.478 4.320 -0.000 0.000 0.212 119 A C 1.979 179.569 177.584 0.010 0.000 1.158 119 A CA 1.041 53.085 52.037 0.011 0.000 0.742 119 A CB -0.011 18.990 19.000 0.002 0.000 0.790 119 A HN 0.229 nan 8.150 nan 0.000 0.472 120 A N -2.305 120.522 122.820 0.012 0.000 2.430 120 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 120 A C 1.616 179.218 177.584 0.030 0.000 1.254 120 A CA 0.961 53.007 52.037 0.015 0.000 0.914 120 A CB -0.435 18.569 19.000 0.007 0.000 0.998 120 A HN 1.662 nan 8.150 nan 0.000 0.515 121 G N -0.790 108.032 108.800 0.035 0.000 2.241 121 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 121 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 121 G C 0.212 175.150 174.900 0.063 0.000 0.998 121 G CA 0.350 45.476 45.100 0.044 0.000 0.621 121 G HN 0.470 nan 8.290 nan 0.000 0.519 122 L N -0.164 121.109 121.223 0.082 0.000 2.399 122 L HA 0.763 5.103 4.340 -0.000 0.000 0.265 122 L C 0.810 177.758 176.870 0.130 0.000 1.089 122 L CA -0.951 53.962 54.840 0.121 0.000 0.802 122 L CB 1.032 43.186 42.059 0.159 0.000 1.180 122 L HN 0.054 nan 8.230 nan 0.000 0.454 123 R N 0.540 121.131 120.500 0.151 0.000 2.460 123 R HA 0.504 4.844 4.340 -0.000 0.000 0.303 123 R C -1.018 175.425 176.300 0.238 0.000 0.968 123 R CA -0.280 55.918 56.100 0.163 0.000 0.889 123 R CB 1.668 32.035 30.300 0.112 0.000 1.123 123 R HN 0.344 nan 8.270 nan 0.000 0.455 124 F N 2.664 122.646 119.950 0.053 0.000 2.557 124 F HA 0.724 5.251 4.527 -0.000 0.000 0.336 124 F C -1.377 174.452 175.800 0.048 0.000 1.058 124 F CA -1.205 56.824 58.000 0.047 0.000 0.988 124 F CB 1.292 40.315 39.000 0.038 0.000 1.275 124 F HN 0.319 nan 8.300 nan 0.000 0.488 125 L N 2.366 123.098 121.223 -0.820 0.000 2.676 125 L HA 0.557 4.897 4.340 -0.000 0.000 0.262 125 L C -1.074 175.284 176.870 -0.855 0.000 0.932 125 L CA -0.105 54.411 54.840 -0.541 0.000 0.932 125 L CB 1.820 43.721 42.059 -0.263 0.000 1.355 125 L HN 0.724 nan 8.230 nan 0.000 0.421 126 G N 4.744 113.280 108.800 -0.440 0.000 2.319 126 G HA2 0.586 4.546 3.960 -0.000 0.000 0.308 126 G HA3 0.586 4.546 3.960 -0.000 0.000 0.308 126 G C -0.946 173.872 174.900 -0.136 0.000 1.117 126 G CA -0.378 44.577 45.100 -0.241 0.000 0.903 126 G HN 0.643 nan 8.290 nan 0.000 0.436 127 M N 3.752 123.289 119.600 -0.104 0.000 2.327 127 M HA 0.597 5.077 4.480 -0.000 0.000 0.298 127 M C 0.124 176.442 176.300 0.029 0.000 1.065 127 M CA -0.608 54.669 55.300 -0.039 0.000 0.916 127 M CB 1.911 34.469 32.600 -0.070 0.000 1.630 127 M HN 0.549 nan 8.290 nan 0.000 0.442 128 G N 4.747 113.597 108.800 0.083 0.000 2.476 128 G HA2 0.708 4.668 3.960 -0.000 0.000 0.286 128 G HA3 0.708 4.668 3.960 -0.000 0.000 0.286 128 G C -0.919 173.964 174.900 -0.029 0.000 1.177 128 G CA -0.696 44.468 45.100 0.106 0.000 0.870 128 G HN 0.772 nan 8.290 nan 0.000 0.528 129 I N 0.491 121.015 120.570 -0.078 0.000 2.512 129 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 129 I C -0.435 175.523 176.117 -0.265 0.000 1.069 129 I CA -0.654 60.497 61.300 -0.248 0.000 1.056 129 I CB 2.034 39.981 38.000 -0.089 0.000 1.229 129 I HN 0.478 nan 8.210 nan 0.000 0.429 130 S N 3.283 118.736 115.700 -0.412 0.000 2.542 130 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 130 S C 0.281 174.695 174.600 -0.310 0.000 1.089 130 S CA 0.419 58.437 58.200 -0.303 0.000 0.961 130 S CB 1.998 64.961 63.200 -0.396 0.000 1.062 130 S HN 1.062 nan 8.310 nan 0.000 0.483 131 G N 1.596 110.265 108.800 -0.218 0.000 3.468 131 G HA2 0.366 4.326 3.960 -0.000 0.000 0.219 131 G HA3 0.366 4.326 3.960 -0.000 0.000 0.219 131 G C 1.051 175.854 174.900 -0.161 0.000 0.968 131 G CA 0.549 45.507 45.100 -0.238 0.000 0.851 131 G HN 1.993 nan 8.290 nan 0.000 0.524 132 G N 0.397 109.140 108.800 -0.094 0.000 2.642 132 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.231 132 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.231 132 G C 0.621 175.507 174.900 -0.023 0.000 1.338 132 G CA 0.930 46.013 45.100 -0.029 0.000 0.883 132 G HN 0.955 nan 8.290 nan 0.000 0.570 133 E N -0.288 119.918 120.200 0.010 0.000 2.038 133 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 133 E C 2.240 178.848 176.600 0.014 0.000 1.000 133 E CA 1.739 58.150 56.400 0.018 0.000 0.803 133 E CB -0.189 29.531 29.700 0.032 0.000 0.750 133 E HN 0.633 nan 8.360 nan 0.000 0.448 134 E N -0.582 119.630 120.200 0.022 0.000 2.051 134 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 134 E C 2.044 178.632 176.600 -0.021 0.000 0.991 134 E CA 0.870 57.281 56.400 0.019 0.000 0.799 134 E CB -0.285 29.445 29.700 0.050 0.000 0.748 134 E HN 0.444 nan 8.360 nan 0.000 0.449 135 G N 1.007 109.766 108.800 -0.068 0.000 2.440 135 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 135 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 135 G C 1.646 176.477 174.900 -0.114 0.000 1.154 135 G CA 1.047 46.072 45.100 -0.125 0.000 0.767 135 G HN 0.368 nan 8.290 nan 0.000 0.552 136 A N 0.759 123.530 122.820 -0.081 0.000 1.877 136 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 136 A C 2.356 179.932 177.584 -0.012 0.000 1.186 136 A CA 2.245 54.252 52.037 -0.050 0.000 0.620 136 A CB -0.404 18.585 19.000 -0.017 0.000 0.822 136 A HN 0.333 nan 8.150 nan 0.000 0.443 137 R N 0.076 120.579 120.500 0.004 0.000 2.090 137 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 137 R C 1.814 178.119 176.300 0.008 0.000 1.110 137 R CA 2.086 58.201 56.100 0.025 0.000 0.973 137 R CB -0.278 30.048 30.300 0.043 0.000 0.869 137 R HN 0.565 nan 8.270 nan 0.000 0.440 138 K N -2.035 118.360 120.400 -0.008 0.000 2.276 138 K HA 0.304 4.623 4.320 -0.000 0.000 0.198 138 K C -0.147 176.437 176.600 -0.026 0.000 1.052 138 K CA 0.768 57.048 56.287 -0.010 0.000 0.984 138 K CB 0.810 33.307 32.500 -0.005 0.000 0.836 138 K HN 0.264 nan 8.250 nan 0.000 0.490 139 G N 3.022 111.785 108.800 -0.061 0.000 2.145 139 G HA2 0.004 3.963 3.960 -0.000 0.000 0.174 139 G HA3 0.004 3.963 3.960 -0.000 0.000 0.174 139 G C -3.282 171.505 174.900 -0.189 0.000 1.726 139 G CA -0.854 44.193 45.100 -0.088 0.000 1.080 139 G HN -0.199 nan 8.290 nan 0.000 0.606 140 P HA 0.782 nan 4.420 nan 0.000 0.321 140 P C -0.081 176.789 177.300 -0.716 0.000 1.304 140 P CA -0.305 62.483 63.100 -0.519 0.000 0.759 140 P CB 1.582 32.900 31.700 -0.637 0.000 1.385 141 A N -0.847 121.460 122.820 -0.855 0.000 2.355 141 A HA 0.751 5.071 4.320 -0.000 0.000 0.324 141 A C -1.143 175.588 177.584 -1.421 0.000 1.117 141 A CA -0.447 51.033 52.037 -0.928 0.000 0.785 141 A CB 0.356 18.937 19.000 -0.698 0.000 1.254 141 A HN 0.339 nan 8.150 nan 0.000 0.453 142 F N -0.088 119.335 119.950 -0.879 0.000 2.561 142 F HA 0.731 5.258 4.527 -0.000 0.000 0.321 142 F C -0.821 174.375 175.800 -1.006 0.000 1.065 142 F CA -0.725 56.790 58.000 -0.809 0.000 0.934 142 F CB 2.029 40.819 39.000 -0.350 0.000 1.215 142 F HN 0.380 nan 8.300 nan 0.000 0.471 143 F N 2.153 122.113 119.950 0.016 0.000 2.824 143 F HA 0.456 4.983 4.527 -0.000 0.000 0.375 143 F C -2.912 172.820 175.800 -0.113 0.000 1.190 143 F CA -2.609 55.340 58.000 -0.085 0.000 1.180 143 F CB 0.901 39.831 39.000 -0.116 0.000 1.477 143 F HN 0.084 nan 8.300 nan 0.000 0.542 144 P HA 0.586 nan 4.420 nan 0.000 0.286 144 P C -0.168 177.017 177.300 -0.190 0.000 1.261 144 P CA -0.516 62.495 63.100 -0.149 0.000 0.821 144 P CB 1.843 33.392 31.700 -0.252 0.000 1.013 145 G N -0.044 108.663 108.800 -0.156 0.000 2.746 145 G HA2 0.680 4.640 3.960 -0.000 0.000 0.297 145 G HA3 0.680 4.640 3.960 -0.000 0.000 0.297 145 G C -0.833 174.024 174.900 -0.072 0.000 1.426 145 G CA -0.373 44.636 45.100 -0.152 0.000 0.989 145 G HN 0.788 nan 8.290 nan 0.000 0.520 146 G N -0.564 108.226 108.800 -0.017 0.000 2.332 146 G HA2 0.424 4.384 3.960 -0.000 0.000 0.265 146 G HA3 0.424 4.384 3.960 -0.000 0.000 0.265 146 G C -0.350 174.593 174.900 0.071 0.000 1.329 146 G CA -0.078 45.055 45.100 0.056 0.000 0.949 146 G HN 1.080 nan 8.290 nan 0.000 0.476 147 T N 2.185 116.796 114.554 0.096 0.000 2.829 147 T HA 0.267 4.617 4.350 -0.000 0.000 0.293 147 T C 2.135 176.900 174.700 0.109 0.000 0.970 147 T CA 0.495 62.655 62.100 0.099 0.000 1.168 147 T CB 0.406 69.335 68.868 0.102 0.000 0.911 147 T HN 0.544 nan 8.240 nan 0.000 0.535 148 L N 2.964 124.248 121.223 0.101 0.000 2.081 148 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 148 L C 2.801 179.766 176.870 0.158 0.000 1.080 148 L CA 1.655 56.568 54.840 0.123 0.000 0.754 148 L CB -1.051 41.063 42.059 0.093 0.000 0.893 148 L HN 0.736 nan 8.230 nan 0.000 0.433 149 S N -0.772 114.995 115.700 0.113 0.000 2.395 149 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 149 S C 1.941 176.592 174.600 0.085 0.000 1.027 149 S CA 0.756 59.009 58.200 0.088 0.000 0.965 149 S CB -0.657 62.578 63.200 0.059 0.000 0.812 149 S HN 0.156 nan 8.310 nan 0.000 0.482 150 V N 1.582 121.557 119.914 0.101 0.000 2.392 150 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 150 V C 2.188 178.354 176.094 0.119 0.000 1.059 150 V CA 1.949 64.300 62.300 0.086 0.000 1.051 150 V CB -1.147 30.729 31.823 0.087 0.000 0.658 150 V HN 0.738 nan 8.190 nan 0.000 0.455 151 W N 1.068 122.348 121.300 -0.033 0.000 2.332 151 W HA -0.216 4.444 4.660 -0.000 0.000 0.321 151 W C 2.365 178.858 176.519 -0.044 0.000 1.219 151 W CA 1.803 59.120 57.345 -0.046 0.000 1.277 151 W CB -0.187 29.254 29.460 -0.031 0.000 1.161 151 W HN 0.223 nan 8.180 nan 0.000 0.476 152 E N 0.591 120.669 120.200 -0.203 0.000 2.187 152 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 152 E C 1.855 178.268 176.600 -0.311 0.000 1.004 152 E CA 1.617 57.805 56.400 -0.354 0.000 0.813 152 E CB -0.418 29.206 29.700 -0.128 0.000 0.736 152 E HN 0.493 nan 8.360 nan 0.000 0.468 153 E N 0.174 120.257 120.200 -0.196 0.000 2.072 153 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 153 E C 2.262 178.734 176.600 -0.214 0.000 0.982 153 E CA 0.400 56.705 56.400 -0.159 0.000 0.803 153 E CB -0.139 29.508 29.700 -0.089 0.000 0.755 153 E HN 0.307 nan 8.360 nan 0.000 0.453 154 I N 0.654 121.069 120.570 -0.258 0.000 2.876 154 I HA -0.145 4.025 4.170 -0.000 0.000 0.264 154 I C 2.617 178.456 176.117 -0.464 0.000 1.204 154 I CA 0.197 61.326 61.300 -0.286 0.000 1.485 154 I CB 0.014 37.914 38.000 -0.167 0.000 1.103 154 I HN 0.018 nan 8.210 nan 0.000 0.446 155 R N 1.419 121.431 120.500 -0.812 0.000 2.159 155 R HA -0.241 4.099 4.340 -0.000 0.000 0.249 155 R C -0.671 175.332 176.300 -0.494 0.000 1.136 155 R CA 2.598 58.063 56.100 -1.059 0.000 0.951 155 R CB -1.400 28.162 30.300 -1.231 0.000 0.876 155 R HN 0.252 nan 8.270 nan 0.000 0.440 156 P HA -0.184 nan 4.420 nan 0.000 0.215 156 P C 1.118 178.324 177.300 -0.157 0.000 1.157 156 P CA 1.347 64.360 63.100 -0.146 0.000 0.874 156 P CB -0.114 31.555 31.700 -0.052 0.000 0.790 157 I N -0.765 119.609 120.570 -0.327 0.000 2.179 157 I HA -0.146 4.023 4.170 -0.000 0.000 0.242 157 I C 2.387 178.226 176.117 -0.464 0.000 1.088 157 I CA 1.745 62.675 61.300 -0.616 0.000 1.357 157 I CB -2.041 35.615 38.000 -0.574 0.000 1.051 157 I HN -0.043 nan 8.210 nan 0.000 0.409 158 V N -0.945 118.733 119.914 -0.393 0.000 2.488 158 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 158 V C 2.122 178.146 176.094 -0.115 0.000 1.046 158 V CA 1.069 63.122 62.300 -0.411 0.000 1.053 158 V CB -1.031 30.435 31.823 -0.595 0.000 0.679 158 V HN 0.320 nan 8.190 nan 0.000 0.458 159 E N 1.328 121.488 120.200 -0.067 0.000 2.204 159 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 159 E C 2.299 178.929 176.600 0.050 0.000 0.990 159 E CA 1.379 57.803 56.400 0.041 0.000 0.821 159 E CB -0.267 29.442 29.700 0.015 0.000 0.750 159 E HN 0.753 nan 8.360 nan 0.000 0.477 160 A N 1.097 123.927 122.820 0.015 0.000 1.970 160 A HA 0.100 4.419 4.320 -0.000 0.000 0.216 160 A C 2.236 179.857 177.584 0.060 0.000 1.170 160 A CA 1.232 53.305 52.037 0.061 0.000 0.645 160 A CB -0.073 19.008 19.000 0.134 0.000 0.816 160 A HN 0.245 nan 8.150 nan 0.000 0.447 161 A N -0.743 122.106 122.820 0.048 0.000 2.195 161 A HA 0.639 4.959 4.320 -0.000 0.000 0.210 161 A C 1.347 179.040 177.584 0.182 0.000 1.165 161 A CA 0.686 52.782 52.037 0.097 0.000 0.806 161 A CB -0.641 18.408 19.000 0.081 0.000 0.847 161 A HN 0.828 nan 8.150 nan 0.000 0.482 162 A N 0.041 123.008 122.820 0.245 0.000 2.386 162 A HA 0.600 4.920 4.320 -0.000 0.000 0.246 162 A C 0.787 178.382 177.584 0.018 0.000 1.089 162 A CA 0.187 52.317 52.037 0.155 0.000 0.790 162 A CB -0.143 18.980 19.000 0.206 0.000 1.042 162 A HN 1.214 nan 8.150 nan 0.000 0.497 163 A N 0.698 123.477 122.820 -0.068 0.000 2.351 163 A HA 0.550 4.870 4.320 -0.000 0.000 0.257 163 A C 0.176 177.758 177.584 -0.004 0.000 1.087 163 A CA -0.148 51.860 52.037 -0.048 0.000 0.798 163 A CB 0.109 19.056 19.000 -0.088 0.000 1.033 163 A HN 0.693 nan 8.150 nan 0.000 0.488 164 K N 0.708 121.117 120.400 0.014 0.000 2.206 164 K HA 0.604 4.923 4.320 -0.000 0.000 0.264 164 K C 0.239 176.861 176.600 0.037 0.000 0.967 164 K CA 0.153 56.460 56.287 0.033 0.000 0.844 164 K CB 1.670 34.191 32.500 0.036 0.000 1.099 164 K HN 0.890 nan 8.250 nan 0.000 0.441 165 A N 1.437 124.286 122.820 0.048 0.000 2.267 165 A HA 0.066 4.386 4.320 -0.000 0.000 0.271 165 A C 0.689 178.307 177.584 0.057 0.000 1.131 165 A CA 0.129 52.201 52.037 0.058 0.000 0.818 165 A CB 0.076 19.117 19.000 0.069 0.000 1.118 165 A HN 0.952 nan 8.150 nan 0.000 0.501 166 D N -0.624 119.815 120.400 0.064 0.000 2.403 166 D HA -0.139 4.501 4.640 -0.000 0.000 0.227 166 D C 0.058 176.391 176.300 0.055 0.000 0.995 166 D CA 1.218 55.255 54.000 0.061 0.000 0.928 166 D CB -0.200 40.644 40.800 0.072 0.000 0.887 166 D HN 0.529 nan 8.370 nan 0.000 0.529 167 D N -1.950 118.482 120.400 0.054 0.000 2.501 167 D HA 0.231 4.870 4.640 -0.000 0.000 0.224 167 D C 1.580 177.908 176.300 0.046 0.000 1.202 167 D CA 0.053 54.082 54.000 0.049 0.000 0.829 167 D CB -0.042 40.787 40.800 0.049 0.000 1.023 167 D HN 0.176 nan 8.370 nan 0.000 0.499 168 G N 0.708 109.536 108.800 0.046 0.000 2.212 168 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.266 168 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.266 168 G C 0.406 175.335 174.900 0.049 0.000 0.978 168 G CA 0.007 45.133 45.100 0.044 0.000 0.632 168 G HN 0.459 nan 8.290 nan 0.000 0.537 169 R N 1.687 122.220 120.500 0.055 0.000 2.442 169 R HA 0.348 4.688 4.340 -0.000 0.000 0.291 169 R C -2.107 174.234 176.300 0.068 0.000 1.069 169 R CA -1.131 55.008 56.100 0.064 0.000 1.022 169 R CB 0.708 31.049 30.300 0.068 0.000 0.976 169 R HN 0.190 nan 8.270 nan 0.000 0.443 170 P HA 0.053 nan 4.420 nan 0.000 0.280 170 P C -0.405 176.949 177.300 0.089 0.000 1.244 170 P CA -0.310 62.840 63.100 0.084 0.000 0.784 170 P CB 0.789 32.552 31.700 0.104 0.000 0.913 171 C N 4.235 123.569 119.300 0.056 0.000 3.424 171 C HA 0.266 4.726 4.460 -0.000 0.000 0.577 171 C C 0.647 175.647 174.990 0.016 0.000 1.086 171 C CA 0.035 59.075 59.018 0.036 0.000 1.153 171 C CB -2.196 25.532 27.740 -0.020 0.000 1.411 171 C HN 0.275 nan 8.230 nan 0.000 0.636 172 V N 0.460 120.434 119.914 0.099 0.000 3.012 172 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 172 V C -0.302 175.851 176.094 0.098 0.000 1.166 172 V CA -0.315 62.058 62.300 0.121 0.000 0.974 172 V CB 2.294 34.297 31.823 0.300 0.000 1.040 172 V HN 0.407 nan 8.190 nan 0.000 0.428 173 T N 2.959 117.470 114.554 -0.072 0.000 2.977 173 T HA 0.436 4.785 4.350 -0.000 0.000 0.345 173 T C -1.377 173.016 174.700 -0.512 0.000 1.562 173 T CA -0.516 61.469 62.100 -0.191 0.000 1.090 173 T CB 1.398 70.250 68.868 -0.026 0.000 1.383 173 T HN 0.761 nan 8.240 nan 0.000 0.484 174 M N 4.155 123.282 119.600 -0.788 0.000 2.227 174 M HA 0.403 4.883 4.480 -0.000 0.000 0.349 174 M C 1.063 177.153 176.300 -0.350 0.000 1.443 174 M CA 0.351 55.172 55.300 -0.798 0.000 1.110 174 M CB 0.189 32.226 32.600 -0.938 0.000 1.773 174 M HN 0.539 nan 8.290 nan 0.000 0.463 175 N N 2.971 121.514 118.700 -0.261 0.000 2.424 175 N HA 0.216 4.956 4.740 -0.000 0.000 0.178 175 N C 0.529 175.960 175.510 -0.132 0.000 1.060 175 N CA 0.792 53.749 53.050 -0.155 0.000 0.901 175 N CB 0.432 38.840 38.487 -0.132 0.000 0.979 175 N HN 0.858 nan 8.380 nan 0.000 0.451 176 G N 0.250 108.968 108.800 -0.136 0.000 2.359 176 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.303 176 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.303 176 G C -0.745 174.138 174.900 -0.030 0.000 1.293 176 G CA -0.368 44.706 45.100 -0.043 0.000 0.964 176 G HN 0.185 nan 8.290 nan 0.000 0.531 177 S N -0.227 115.532 115.700 0.097 0.000 2.608 177 S HA 0.652 5.122 4.470 -0.000 0.000 0.261 177 S C 1.800 176.493 174.600 0.156 0.000 1.314 177 S CA 0.979 59.258 58.200 0.132 0.000 0.992 177 S CB 0.848 64.150 63.200 0.171 0.000 0.935 177 S HN 2.830 nan 8.310 nan 0.000 0.564 178 G N 1.280 110.181 108.800 0.168 0.000 2.672 178 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.324 178 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.324 178 G C 0.838 175.808 174.900 0.118 0.000 1.286 178 G CA 0.440 45.662 45.100 0.202 0.000 1.004 178 G HN 1.872 nan 8.290 nan 0.000 0.548 179 G N 0.493 109.391 108.800 0.164 0.000 3.124 179 G HA2 0.500 4.460 3.960 -0.000 0.000 0.212 179 G HA3 0.500 4.460 3.960 -0.000 0.000 0.212 179 G C 1.692 176.386 174.900 -0.343 0.000 1.181 179 G CA 1.673 46.820 45.100 0.077 0.000 0.803 179 G HN 1.642 nan 8.290 nan 0.000 0.529 180 A N 0.882 123.153 122.820 -0.916 0.000 1.958 180 A HA -0.001 4.319 4.320 -0.000 0.000 0.221 180 A C 2.596 179.835 177.584 -0.576 0.000 1.178 180 A CA 2.230 53.427 52.037 -1.401 0.000 0.642 180 A CB -0.761 17.572 19.000 -1.113 0.000 0.816 180 A HN 0.480 nan 8.150 nan 0.000 0.453 181 G N -1.593 107.026 108.800 -0.301 0.000 2.404 181 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 181 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 181 G C 1.821 176.698 174.900 -0.037 0.000 1.174 181 G CA 1.148 46.182 45.100 -0.109 0.000 0.780 181 G HN 0.484 nan 8.290 nan 0.000 0.537 182 S N -0.958 114.724 115.700 -0.029 0.000 2.447 182 S HA -0.125 4.344 4.470 -0.000 0.000 0.233 182 S C 2.269 176.899 174.600 0.049 0.000 1.006 182 S CA 0.939 59.171 58.200 0.053 0.000 0.957 182 S CB -0.422 62.845 63.200 0.111 0.000 0.773 182 S HN 0.553 nan 8.310 nan 0.000 0.507 183 C N 0.811 120.077 119.300 -0.058 0.000 2.476 183 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 183 C C 2.509 177.511 174.990 0.020 0.000 1.274 183 C CA 0.708 59.677 59.018 -0.081 0.000 1.713 183 C CB -1.259 26.249 27.740 -0.387 0.000 2.039 183 C HN 0.395 nan 8.230 nan 0.000 0.484 184 V N 1.655 121.527 119.914 -0.069 0.000 2.332 184 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 184 V C 2.813 178.825 176.094 -0.136 0.000 1.055 184 V CA 2.143 64.395 62.300 -0.080 0.000 1.038 184 V CB -0.886 30.830 31.823 -0.179 0.000 0.651 184 V HN 0.514 nan 8.190 nan 0.000 0.450 185 K N -0.325 120.021 120.400 -0.091 0.000 2.057 185 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 185 K C 2.169 178.787 176.600 0.030 0.000 1.049 185 K CA 1.780 58.051 56.287 -0.026 0.000 0.931 185 K CB -0.353 32.217 32.500 0.117 0.000 0.714 185 K HN 0.450 nan 8.250 nan 0.000 0.440 186 M N -0.668 118.941 119.600 0.015 0.000 2.065 186 M HA -0.232 4.248 4.480 -0.000 0.000 0.259 186 M C 1.824 177.987 176.300 -0.228 0.000 1.071 186 M CA 1.811 57.064 55.300 -0.078 0.000 1.109 186 M CB -0.253 32.295 32.600 -0.086 0.000 1.313 186 M HN 0.074 nan 8.290 nan 0.000 0.408 187 Y N -1.237 119.046 120.300 -0.029 0.000 2.352 187 Y HA -0.250 4.300 4.550 -0.000 0.000 0.292 187 Y C 2.355 178.215 175.900 -0.066 0.000 1.136 187 Y CA 1.943 60.003 58.100 -0.066 0.000 1.227 187 Y CB -0.799 37.618 38.460 -0.072 0.000 0.991 187 Y HN 0.501 nan 8.280 nan 0.000 0.545 188 H N -0.193 118.866 119.070 -0.018 0.000 2.293 188 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 188 H C 1.924 177.226 175.328 -0.044 0.000 1.082 188 H CA 2.196 58.223 56.048 -0.035 0.000 1.308 188 H CB -0.397 29.244 29.762 -0.201 0.000 1.375 188 H HN 0.249 nan 8.280 nan 0.000 0.495 189 N N -0.376 118.394 118.700 0.118 0.000 2.364 189 N HA -0.167 4.572 4.740 -0.000 0.000 0.183 189 N C 1.845 177.288 175.510 -0.112 0.000 1.022 189 N CA 0.823 53.919 53.050 0.078 0.000 0.883 189 N CB -0.104 38.425 38.487 0.069 0.000 0.965 189 N HN 0.316 nan 8.380 nan 0.000 0.438 190 S N 0.103 115.658 115.700 -0.241 0.000 2.355 190 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 190 S C 1.972 176.454 174.600 -0.197 0.000 1.031 190 S CA 1.408 59.415 58.200 -0.321 0.000 0.993 190 S CB -0.339 62.678 63.200 -0.305 0.000 0.859 190 S HN 0.472 nan 8.310 nan 0.000 0.453 191 G N 0.640 109.312 108.800 -0.214 0.000 2.422 191 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.218 191 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.218 191 G C 1.254 176.017 174.900 -0.229 0.000 1.140 191 G CA 0.863 45.790 45.100 -0.289 0.000 0.775 191 G HN 0.666 nan 8.290 nan 0.000 0.545 192 E N -0.489 119.608 120.200 -0.172 0.000 2.038 192 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 192 E C 2.057 178.697 176.600 0.065 0.000 1.000 192 E CA 0.968 57.337 56.400 -0.052 0.000 0.803 192 E CB -0.289 29.416 29.700 0.009 0.000 0.750 192 E HN 0.455 nan 8.360 nan 0.000 0.448 193 Y N 0.531 120.760 120.300 -0.118 0.000 2.081 193 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 193 Y C 2.504 178.344 175.900 -0.100 0.000 1.163 193 Y CA 1.413 59.457 58.100 -0.094 0.000 1.135 193 Y CB -1.078 37.316 38.460 -0.111 0.000 0.970 193 Y HN 0.215 nan 8.280 nan 0.000 0.498 194 A N 0.101 122.945 122.820 0.040 0.000 1.908 194 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 194 A C 2.208 179.730 177.584 -0.102 0.000 1.181 194 A CA 2.005 54.006 52.037 -0.060 0.000 0.627 194 A CB -0.911 18.009 19.000 -0.134 0.000 0.818 194 A HN 0.409 nan 8.150 nan 0.000 0.445 195 I N -0.285 120.212 120.570 -0.121 0.000 2.252 195 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 195 I C 2.458 178.558 176.117 -0.028 0.000 1.102 195 I CA 1.041 62.260 61.300 -0.135 0.000 1.385 195 I CB -1.309 36.645 38.000 -0.077 0.000 1.064 195 I HN 0.295 nan 8.210 nan 0.000 0.414 196 L N 0.323 121.587 121.223 0.067 0.000 2.083 196 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 196 L C 2.682 179.605 176.870 0.088 0.000 1.083 196 L CA 1.330 56.253 54.840 0.138 0.000 0.752 196 L CB -0.573 41.510 42.059 0.040 0.000 0.899 196 L HN 0.278 nan 8.230 nan 0.000 0.433 197 Q N 0.725 120.532 119.800 0.012 0.000 2.119 197 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 197 Q C 2.018 178.017 176.000 -0.001 0.000 0.972 197 Q CA 1.613 57.424 55.803 0.012 0.000 0.847 197 Q CB -0.197 28.539 28.738 -0.002 0.000 0.903 197 Q HN 0.479 nan 8.270 nan 0.000 0.433 198 I N -1.064 119.446 120.570 -0.101 0.000 2.226 198 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 198 I C 1.649 177.653 176.117 -0.188 0.000 1.100 198 I CA 1.283 62.455 61.300 -0.214 0.000 1.374 198 I CB -0.396 37.352 38.000 -0.420 0.000 1.057 198 I HN 0.339 nan 8.210 nan 0.000 0.413 199 W N 0.803 122.132 121.300 0.050 0.000 2.381 199 W HA -0.072 4.588 4.660 -0.000 0.000 0.301 199 W C 2.665 179.234 176.519 0.082 0.000 1.205 199 W CA 0.896 58.280 57.345 0.066 0.000 1.285 199 W CB -0.822 28.652 29.460 0.024 0.000 1.133 199 W HN 0.102 nan 8.180 nan 0.000 0.521 200 G N 0.469 109.429 108.800 0.266 0.000 2.440 200 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 200 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 200 G C 1.209 176.260 174.900 0.253 0.000 1.154 200 G CA 1.295 46.528 45.100 0.220 0.000 0.767 200 G HN 0.306 nan 8.290 nan 0.000 0.552 201 E N -0.231 120.070 120.200 0.167 0.000 2.072 201 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 201 E C 2.747 179.441 176.600 0.157 0.000 0.985 201 E CA 0.816 57.296 56.400 0.134 0.000 0.801 201 E CB -0.149 29.598 29.700 0.078 0.000 0.750 201 E HN 0.274 nan 8.360 nan 0.000 0.452 202 V N 1.283 121.313 119.914 0.193 0.000 2.324 202 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 202 V C 2.011 178.245 176.094 0.234 0.000 1.060 202 V CA 1.937 64.375 62.300 0.230 0.000 1.042 202 V CB -0.522 31.509 31.823 0.347 0.000 0.650 202 V HN 0.263 nan 8.190 nan 0.000 0.450 203 F N 1.384 121.396 119.950 0.104 0.000 2.046 203 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 203 F C 2.337 178.155 175.800 0.031 0.000 1.123 203 F CA 2.296 60.325 58.000 0.048 0.000 1.199 203 F CB -0.680 38.348 39.000 0.047 0.000 0.972 203 F HN 0.197 nan 8.300 nan 0.000 0.474 204 D N 0.617 121.001 120.400 -0.026 0.000 2.116 204 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 204 D C 2.390 178.622 176.300 -0.113 0.000 0.998 204 D CA 1.964 55.881 54.000 -0.139 0.000 0.836 204 D CB -0.355 40.465 40.800 0.032 0.000 0.951 204 D HN 0.447 nan 8.370 nan 0.000 0.449 205 I N 0.432 120.991 120.570 -0.019 0.000 2.179 205 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 205 I C 2.562 178.669 176.117 -0.017 0.000 1.088 205 I CA 0.652 61.953 61.300 0.002 0.000 1.357 205 I CB -0.181 37.850 38.000 0.052 0.000 1.051 205 I HN 0.050 nan 8.210 nan 0.000 0.409 206 L N -0.078 121.127 121.223 -0.030 0.000 2.093 206 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 206 L C 2.784 179.592 176.870 -0.104 0.000 1.085 206 L CA 1.028 55.843 54.840 -0.042 0.000 0.755 206 L CB -0.678 41.357 42.059 -0.040 0.000 0.904 206 L HN 0.239 nan 8.230 nan 0.000 0.435 207 R N 0.298 120.665 120.500 -0.221 0.000 2.096 207 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 207 R C 2.309 178.526 176.300 -0.139 0.000 1.127 207 R CA 1.405 57.353 56.100 -0.254 0.000 0.968 207 R CB -0.701 29.313 30.300 -0.477 0.000 0.861 207 R HN 0.337 nan 8.270 nan 0.000 0.440 208 A N 0.830 123.587 122.820 -0.106 0.000 1.902 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 208 A C 2.079 179.661 177.584 -0.004 0.000 1.181 208 A CA 1.204 53.213 52.037 -0.046 0.000 0.623 208 A CB -0.362 18.622 19.000 -0.026 0.000 0.818 208 A HN 0.200 nan 8.150 nan 0.000 0.443 209 M N -1.030 118.580 119.600 0.016 0.000 2.722 209 M HA 0.124 4.604 4.480 -0.000 0.000 0.238 209 M C 1.329 177.645 176.300 0.026 0.000 1.098 209 M CA 0.851 56.192 55.300 0.068 0.000 1.062 209 M CB 0.108 32.776 32.600 0.114 0.000 1.573 209 M HN 0.674 nan 8.290 nan 0.000 0.531 210 G N 0.025 108.818 108.800 -0.012 0.000 2.201 210 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 210 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 210 G C -0.180 174.701 174.900 -0.032 0.000 0.994 210 G CA -0.624 44.462 45.100 -0.022 0.000 0.644 210 G HN 0.256 nan 8.290 nan 0.000 0.508 211 L N 2.228 123.425 121.223 -0.044 0.000 2.417 211 L HA 0.532 4.871 4.340 -0.000 0.000 0.268 211 L C 0.763 177.587 176.870 -0.077 0.000 1.158 211 L CA -0.507 54.302 54.840 -0.053 0.000 0.819 211 L CB 0.757 42.782 42.059 -0.057 0.000 1.112 211 L HN 0.551 nan 8.230 nan 0.000 0.458 212 N N 0.789 119.451 118.700 -0.063 0.000 2.478 212 N HA 0.169 4.909 4.740 -0.000 0.000 0.275 212 N C 0.416 175.822 175.510 -0.173 0.000 1.221 212 N CA -0.597 52.405 53.050 -0.081 0.000 0.979 212 N CB 0.117 38.611 38.487 0.013 0.000 1.202 212 N HN 0.374 nan 8.380 nan 0.000 0.564 213 N N -0.093 118.380 118.700 -0.379 0.000 2.137 213 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 213 N C 0.490 175.800 175.510 -0.333 0.000 1.017 213 N CA 1.369 54.130 53.050 -0.482 0.000 0.859 213 N CB -0.250 37.589 38.487 -1.080 0.000 1.002 213 N HN 0.572 nan 8.380 nan 0.000 0.428 214 D N 0.676 120.918 120.400 -0.262 0.000 2.097 214 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 214 D C 1.590 177.851 176.300 -0.065 0.000 0.984 214 D CA 0.847 54.803 54.000 -0.074 0.000 0.826 214 D CB -0.161 40.668 40.800 0.048 0.000 0.973 214 D HN 0.460 nan 8.370 nan 0.000 0.460 215 E N 0.327 120.490 120.200 -0.062 0.000 2.153 215 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 215 E C 2.270 178.818 176.600 -0.087 0.000 0.988 215 E CA 0.413 56.778 56.400 -0.058 0.000 0.811 215 E CB 0.187 29.861 29.700 -0.042 0.000 0.746 215 E HN 0.095 nan 8.360 nan 0.000 0.466 216 V N 1.611 121.470 119.914 -0.091 0.000 2.270 216 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 216 V C 2.428 178.441 176.094 -0.135 0.000 1.043 216 V CA 1.862 64.105 62.300 -0.095 0.000 1.014 216 V CB -0.794 31.023 31.823 -0.009 0.000 0.645 216 V HN 0.325 nan 8.190 nan 0.000 0.447 217 A N 0.102 122.856 122.820 -0.110 0.000 1.948 217 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 217 A C 2.392 179.896 177.584 -0.134 0.000 1.177 217 A CA 2.352 54.316 52.037 -0.123 0.000 0.636 217 A CB -0.813 18.128 19.000 -0.098 0.000 0.815 217 A HN 0.617 nan 8.150 nan 0.000 0.449 218 A N -0.561 122.190 122.820 -0.116 0.000 1.972 218 A HA 0.027 4.346 4.320 -0.000 0.000 0.219 218 A C 2.348 179.835 177.584 -0.162 0.000 1.169 218 A CA 1.858 53.833 52.037 -0.103 0.000 0.635 218 A CB -0.971 17.986 19.000 -0.071 0.000 0.810 218 A HN 1.180 nan 8.150 nan 0.000 0.446 219 V N -0.902 118.855 119.914 -0.261 0.000 2.591 219 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 219 V C 2.131 177.799 176.094 -0.710 0.000 1.053 219 V CA 1.947 63.954 62.300 -0.489 0.000 1.068 219 V CB -0.513 30.955 31.823 -0.592 0.000 0.689 219 V HN 0.329 nan 8.190 nan 0.000 0.462 220 L N 0.677 121.617 121.223 -0.471 0.000 2.017 220 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 220 L C 2.652 179.464 176.870 -0.097 0.000 1.073 220 L CA 2.402 57.068 54.840 -0.289 0.000 0.745 220 L CB -0.996 40.915 42.059 -0.247 0.000 0.894 220 L HN 0.379 nan 8.230 nan 0.000 0.432 221 E N -0.756 119.380 120.200 -0.108 0.000 2.118 221 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 221 E C 1.837 178.458 176.600 0.034 0.000 0.992 221 E CA 1.227 57.607 56.400 -0.034 0.000 0.804 221 E CB -0.144 29.527 29.700 -0.048 0.000 0.741 221 E HN 0.506 nan 8.360 nan 0.000 0.458 222 D N -0.201 120.212 120.400 0.021 0.000 2.123 222 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 222 D C 1.461 177.952 176.300 0.318 0.000 0.976 222 D CA 0.810 54.880 54.000 0.117 0.000 0.831 222 D CB 0.033 40.884 40.800 0.085 0.000 0.974 222 D HN 0.210 nan 8.370 nan 0.000 0.469 223 W N 1.944 123.325 121.300 0.134 0.000 2.374 223 W HA -0.016 4.644 4.660 -0.000 0.000 0.288 223 W C 2.483 179.146 176.519 0.241 0.000 1.218 223 W CA 0.194 57.704 57.345 0.274 0.000 1.245 223 W CB -0.868 28.835 29.460 0.406 0.000 1.126 223 W HN 0.107 nan 8.180 nan 0.000 0.545 224 K N 0.876 121.489 120.400 0.354 0.000 2.057 224 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 224 K C 2.202 178.908 176.600 0.177 0.000 1.050 224 K CA 2.117 58.535 56.287 0.218 0.000 0.935 224 K CB -0.321 32.242 32.500 0.105 0.000 0.715 224 K HN 0.053 nan 8.250 nan 0.000 0.439 225 S N 0.381 116.174 115.700 0.153 0.000 2.423 225 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 225 S C 1.608 176.273 174.600 0.109 0.000 1.014 225 S CA 0.846 59.109 58.200 0.105 0.000 0.965 225 S CB -0.112 63.133 63.200 0.074 0.000 0.785 225 S HN 0.283 nan 8.310 nan 0.000 0.495 226 K N 0.862 121.359 120.400 0.162 0.000 2.504 226 K HA 0.103 4.422 4.320 -0.000 0.000 0.195 226 K C 0.867 177.565 176.600 0.164 0.000 1.036 226 K CA 0.536 56.905 56.287 0.136 0.000 0.984 226 K CB -0.176 32.390 32.500 0.110 0.000 0.788 226 K HN 0.476 nan 8.250 nan 0.000 0.488 227 N N -2.196 116.603 118.700 0.165 0.000 2.366 227 N HA -0.297 4.443 4.740 -0.000 0.000 0.211 227 N C 0.867 176.469 175.510 0.153 0.000 1.174 227 N CA 1.272 54.373 53.050 0.084 0.000 2.731 227 N CB -1.348 37.098 38.487 -0.069 0.000 0.831 227 N HN 0.174 nan 8.380 nan 0.000 0.452 228 F N 1.182 121.216 119.950 0.140 0.000 2.161 228 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 228 F C 1.656 177.673 175.800 0.361 0.000 1.089 228 F CA 1.584 59.780 58.000 0.328 0.000 1.282 228 F CB -0.022 39.133 39.000 0.258 0.000 1.010 228 F HN 0.202 nan 8.300 nan 0.000 0.485 229 L N -0.134 121.334 121.223 0.408 0.000 2.592 229 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 229 L C 0.662 177.720 176.870 0.313 0.000 1.127 229 L CA -0.074 54.968 54.840 0.337 0.000 0.884 229 L CB -0.541 41.780 42.059 0.436 0.000 1.065 229 L HN -0.137 nan 8.230 nan 0.000 0.457 230 K N 2.071 122.635 120.400 0.273 0.000 2.437 230 K HA 0.027 4.346 4.320 -0.000 0.000 0.277 230 K C -0.039 176.691 176.600 0.216 0.000 1.073 230 K CA 0.231 56.645 56.287 0.212 0.000 1.105 230 K CB 0.282 32.888 32.500 0.177 0.000 0.881 230 K HN 0.260 nan 8.250 nan 0.000 0.475 231 S N 2.517 118.326 115.700 0.182 0.000 2.615 231 S HA 0.093 4.563 4.470 -0.000 0.000 0.269 231 S C 0.133 174.834 174.600 0.168 0.000 1.161 231 S CA -0.993 57.331 58.200 0.208 0.000 0.817 231 S CB 0.393 63.755 63.200 0.270 0.000 1.131 231 S HN 0.614 nan 8.310 nan 0.000 0.467 232 Y N 1.372 121.718 120.300 0.077 0.000 2.114 232 Y HA -0.034 4.516 4.550 -0.000 0.000 0.284 232 Y C 2.365 178.260 175.900 -0.008 0.000 1.143 232 Y CA 2.234 60.356 58.100 0.037 0.000 1.135 232 Y CB -0.415 38.081 38.460 0.059 0.000 0.980 232 Y HN 0.691 nan 8.280 nan 0.000 0.499 233 M N -0.839 118.838 119.600 0.128 0.000 2.149 233 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 233 M C 2.114 178.196 176.300 -0.364 0.000 1.064 233 M CA 1.619 56.904 55.300 -0.024 0.000 1.102 233 M CB -0.494 32.251 32.600 0.241 0.000 1.369 233 M HN 0.446 nan 8.290 nan 0.000 0.408 234 L N 0.792 121.795 121.223 -0.366 0.000 2.017 234 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 234 L C 1.686 178.256 176.870 -0.499 0.000 1.073 234 L CA 2.073 56.484 54.840 -0.716 0.000 0.745 234 L CB -0.856 40.967 42.059 -0.393 0.000 0.894 234 L HN 0.165 nan 8.230 nan 0.000 0.432 235 D N 0.085 120.292 120.400 -0.322 0.000 2.116 235 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 235 D C 2.235 178.328 176.300 -0.345 0.000 0.998 235 D CA 2.261 56.090 54.000 -0.285 0.000 0.836 235 D CB -0.391 40.272 40.800 -0.227 0.000 0.951 235 D HN 0.681 nan 8.370 nan 0.000 0.449 236 I N -1.256 119.041 120.570 -0.455 0.000 2.493 236 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 236 I C 1.822 177.750 176.117 -0.315 0.000 1.160 236 I CA 1.073 62.136 61.300 -0.395 0.000 1.445 236 I CB -0.209 37.523 38.000 -0.447 0.000 1.086 236 I HN -0.225 nan 8.210 nan 0.000 0.433 237 S N 1.867 117.340 115.700 -0.377 0.000 2.383 237 S HA 0.046 4.515 4.470 -0.000 0.000 0.227 237 S C 2.001 176.423 174.600 -0.296 0.000 1.026 237 S CA 1.391 59.380 58.200 -0.352 0.000 0.981 237 S CB -0.332 62.568 63.200 -0.501 0.000 0.818 237 S HN 0.473 nan 8.310 nan 0.000 0.472 238 I N 1.813 122.208 120.570 -0.292 0.000 2.226 238 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 238 I C 2.775 178.789 176.117 -0.171 0.000 1.100 238 I CA 1.109 62.281 61.300 -0.214 0.000 1.374 238 I CB -0.666 37.222 38.000 -0.185 0.000 1.057 238 I HN 0.260 nan 8.210 nan 0.000 0.413 239 A N 1.142 123.856 122.820 -0.176 0.000 1.865 239 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 239 A C 2.606 180.114 177.584 -0.127 0.000 1.191 239 A CA 2.087 54.044 52.037 -0.134 0.000 0.623 239 A CB -0.986 17.929 19.000 -0.142 0.000 0.826 239 A HN 0.431 nan 8.150 nan 0.000 0.444 240 A N -0.271 122.448 122.820 -0.167 0.000 1.917 240 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 240 A C 2.495 179.963 177.584 -0.193 0.000 1.182 240 A CA 2.532 54.461 52.037 -0.179 0.000 0.633 240 A CB -1.018 17.845 19.000 -0.228 0.000 0.819 240 A HN 1.151 nan 8.150 nan 0.000 0.448 241 A N -0.904 121.788 122.820 -0.214 0.000 1.929 241 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 241 A C 2.233 179.752 177.584 -0.109 0.000 1.176 241 A CA 1.167 53.088 52.037 -0.193 0.000 0.628 241 A CB -0.339 18.563 19.000 -0.164 0.000 0.816 241 A HN 0.491 nan 8.150 nan 0.000 0.444 242 R N -0.133 120.329 120.500 -0.064 0.000 2.193 242 R HA 0.171 4.511 4.340 -0.000 0.000 0.213 242 R C 1.028 177.384 176.300 0.093 0.000 1.055 242 R CA 0.519 56.632 56.100 0.022 0.000 0.995 242 R CB -0.580 29.720 30.300 0.000 0.000 0.893 242 R HN 0.455 nan 8.270 nan 0.000 0.459 243 A N 2.389 125.231 122.820 0.038 0.000 2.587 243 A HA -0.042 4.278 4.320 -0.000 0.000 0.235 243 A C -0.171 177.476 177.584 0.104 0.000 1.044 243 A CA 0.800 52.862 52.037 0.041 0.000 0.754 243 A CB 0.077 19.075 19.000 -0.004 0.000 0.968 243 A HN 0.160 nan 8.150 nan 0.000 0.509 244 K N 1.487 121.912 120.400 0.042 0.000 2.371 244 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 244 K C -0.847 175.714 176.600 -0.065 0.000 0.934 244 K CA -0.845 55.441 56.287 -0.002 0.000 0.798 244 K CB 1.736 34.212 32.500 -0.039 0.000 1.204 244 K HN 0.815 nan 8.250 nan 0.000 0.427 245 D N 1.280 121.603 120.400 -0.127 0.000 2.371 245 D HA 0.002 4.642 4.640 -0.000 0.000 0.242 245 D C 0.956 177.171 176.300 -0.141 0.000 1.218 245 D CA 0.175 54.057 54.000 -0.197 0.000 0.945 245 D CB 1.269 41.810 40.800 -0.430 0.000 1.137 245 D HN 0.335 nan 8.370 nan 0.000 0.464 246 K N 0.536 120.861 120.400 -0.126 0.000 2.113 246 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 246 K C 1.103 177.657 176.600 -0.077 0.000 1.047 246 K CA 1.836 58.073 56.287 -0.083 0.000 0.928 246 K CB -0.142 32.317 32.500 -0.068 0.000 0.716 246 K HN 0.515 nan 8.250 nan 0.000 0.446 247 D N -1.133 119.212 120.400 -0.092 0.000 2.323 247 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 247 D C 0.655 176.913 176.300 -0.070 0.000 1.129 247 D CA 0.795 54.758 54.000 -0.061 0.000 0.865 247 D CB -0.327 40.456 40.800 -0.028 0.000 0.913 247 D HN 0.376 nan 8.370 nan 0.000 0.517 248 G N 0.624 109.367 108.800 -0.095 0.000 2.198 248 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 248 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 248 G C 0.255 175.053 174.900 -0.170 0.000 1.025 248 G CA 0.630 45.661 45.100 -0.115 0.000 0.769 248 G HN 0.760 nan 8.290 nan 0.000 0.507 249 S N -1.208 114.397 115.700 -0.158 0.000 2.689 249 S HA 0.766 5.235 4.470 -0.000 0.000 0.306 249 S C -0.162 174.342 174.600 -0.160 0.000 1.104 249 S CA -1.194 56.898 58.200 -0.180 0.000 0.973 249 S CB 1.373 64.609 63.200 0.059 0.000 1.121 249 S HN 0.388 nan 8.310 nan 0.000 0.523 250 Y N 1.346 121.708 120.300 0.103 0.000 2.526 250 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 250 Y C 1.399 177.379 175.900 0.133 0.000 1.156 250 Y CA -0.738 57.417 58.100 0.092 0.000 1.419 250 Y CB 0.177 38.701 38.460 0.108 0.000 1.250 250 Y HN 0.624 nan 8.280 nan 0.000 0.540 251 L N 2.795 124.144 121.223 0.210 0.000 2.013 251 L HA -0.251 4.088 4.340 -0.000 0.000 0.212 251 L C 2.384 179.383 176.870 0.216 0.000 1.073 251 L CA 2.654 57.562 54.840 0.114 0.000 0.753 251 L CB -1.274 40.808 42.059 0.038 0.000 0.890 251 L HN 0.933 nan 8.230 nan 0.000 0.432 252 T N -3.553 111.116 114.554 0.192 0.000 2.760 252 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 252 T C 1.656 176.485 174.700 0.215 0.000 1.047 252 T CA 1.518 63.720 62.100 0.171 0.000 1.139 252 T CB -0.605 68.378 68.868 0.192 0.000 0.855 252 T HN 0.389 nan 8.240 nan 0.000 0.471 253 E N 0.909 121.271 120.200 0.271 0.000 2.418 253 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 253 E C 1.640 178.218 176.600 -0.036 0.000 1.026 253 E CA 0.713 57.187 56.400 0.123 0.000 0.862 253 E CB -0.289 29.458 29.700 0.078 0.000 0.799 253 E HN 0.805 nan 8.360 nan 0.000 0.518 254 H N -0.944 118.163 119.070 0.062 0.000 2.652 254 H HA 0.199 4.755 4.556 -0.000 0.000 0.274 254 H C 0.148 175.495 175.328 0.033 0.000 1.021 254 H CA -0.157 55.914 56.048 0.040 0.000 1.187 254 H CB 1.185 30.965 29.762 0.030 0.000 1.505 254 H HN -0.141 nan 8.280 nan 0.000 0.530 255 V N 2.981 122.983 119.914 0.146 0.000 2.432 255 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 255 V C 0.476 176.607 176.094 0.062 0.000 1.046 255 V CA -0.433 61.920 62.300 0.089 0.000 0.945 255 V CB 1.066 32.932 31.823 0.071 0.000 0.992 255 V HN 0.203 nan 8.190 nan 0.000 0.471 256 M N 6.007 125.634 119.600 0.047 0.000 2.268 256 M HA 0.127 4.607 4.480 -0.000 0.000 0.349 256 M C 0.581 176.903 176.300 0.036 0.000 1.485 256 M CA -0.162 55.160 55.300 0.035 0.000 1.094 256 M CB 0.248 32.863 32.600 0.025 0.000 1.843 256 M HN 0.717 nan 8.290 nan 0.000 0.460 257 D N 5.955 126.380 120.400 0.042 0.000 2.767 257 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 257 D C -0.762 175.568 176.300 0.049 0.000 1.105 257 D CA 0.116 54.146 54.000 0.051 0.000 1.024 257 D CB -0.597 40.241 40.800 0.064 0.000 1.123 257 D HN 0.592 nan 8.370 nan 0.000 0.470 258 R N 1.142 121.663 120.500 0.035 0.000 2.500 258 R HA 0.431 4.771 4.340 -0.000 0.000 0.299 258 R C -0.481 175.828 176.300 0.014 0.000 1.038 258 R CA -0.637 55.482 56.100 0.031 0.000 0.903 258 R CB 1.766 32.076 30.300 0.018 0.000 1.177 258 R HN 0.205 nan 8.270 nan 0.000 0.455 259 I N 2.550 123.127 120.570 0.012 0.000 2.312 259 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 259 I C 1.103 177.202 176.117 -0.030 0.000 1.031 259 I CA -0.300 60.988 61.300 -0.021 0.000 1.293 259 I CB 1.472 39.449 38.000 -0.038 0.000 1.403 259 I HN 0.626 nan 8.210 nan 0.000 0.484 260 G N 4.244 113.020 108.800 -0.039 0.000 2.572 260 G HA2 0.559 4.519 3.960 -0.000 0.000 0.261 260 G HA3 0.559 4.519 3.960 -0.000 0.000 0.261 260 G C -0.391 174.474 174.900 -0.059 0.000 1.197 260 G CA -0.217 44.862 45.100 -0.035 0.000 0.870 260 G HN 0.679 nan 8.290 nan 0.000 0.548 261 S N -0.982 114.696 115.700 -0.036 0.000 2.596 261 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 261 S C -0.330 174.255 174.600 -0.025 0.000 1.155 261 S CA -0.983 57.204 58.200 -0.022 0.000 0.827 261 S CB 2.261 65.485 63.200 0.039 0.000 1.130 261 S HN 0.506 nan 8.310 nan 0.000 0.467 262 K N 0.124 120.505 120.400 -0.031 0.000 2.506 262 K HA 0.428 4.747 4.320 -0.000 0.000 0.204 262 K C 1.132 177.577 176.600 -0.258 0.000 1.045 262 K CA 0.251 56.486 56.287 -0.086 0.000 1.074 262 K CB 0.611 33.087 32.500 -0.040 0.000 0.842 262 K HN 1.129 nan 8.250 nan 0.000 0.514 263 G N 0.911 109.476 108.800 -0.391 0.000 2.399 263 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.216 263 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.216 263 G C 1.240 175.317 174.900 -1.373 0.000 1.096 263 G CA 0.583 45.094 45.100 -0.982 0.000 0.650 263 G HN 0.273 nan 8.290 nan 0.000 0.512 264 T N 0.785 114.819 114.554 -0.867 0.000 2.620 264 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 264 T C 2.573 176.938 174.700 -0.559 0.000 1.044 264 T CA 2.593 64.394 62.100 -0.499 0.000 1.161 264 T CB -1.172 67.578 68.868 -0.197 0.000 0.862 264 T HN 1.462 nan 8.240 nan 0.000 0.438 265 G N 1.378 109.710 108.800 -0.780 0.000 2.446 265 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 265 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 265 G C 1.512 176.045 174.900 -0.612 0.000 1.168 265 G CA 0.938 45.371 45.100 -1.111 0.000 0.771 265 G HN 0.485 nan 8.290 nan 0.000 0.551 266 L N -0.467 120.451 121.223 -0.508 0.000 2.042 266 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 266 L C 2.645 179.439 176.870 -0.127 0.000 1.076 266 L CA 1.757 56.412 54.840 -0.308 0.000 0.749 266 L CB -0.283 41.569 42.059 -0.345 0.000 0.893 266 L HN 0.339 nan 8.230 nan 0.000 0.432 267 W N -0.702 120.552 121.300 -0.078 0.000 2.409 267 W HA -0.007 4.653 4.660 -0.000 0.000 0.299 267 W C 2.777 179.255 176.519 -0.068 0.000 1.203 267 W CA 0.918 58.269 57.345 0.011 0.000 1.298 267 W CB -1.624 27.885 29.460 0.082 0.000 1.127 267 W HN 0.177 nan 8.180 nan 0.000 0.528 268 S N 0.675 116.332 115.700 -0.072 0.000 2.382 268 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 268 S C 2.098 176.645 174.600 -0.087 0.000 1.027 268 S CA 1.597 59.575 58.200 -0.369 0.000 0.991 268 S CB -0.586 62.138 63.200 -0.794 0.000 0.823 268 S HN 0.216 nan 8.310 nan 0.000 0.469 269 A N 1.403 124.180 122.820 -0.072 0.000 1.898 269 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 269 A C 2.103 179.732 177.584 0.074 0.000 1.181 269 A CA 1.224 53.255 52.037 -0.009 0.000 0.620 269 A CB -0.546 18.418 19.000 -0.060 0.000 0.819 269 A HN 0.538 nan 8.150 nan 0.000 0.442 270 Q N -0.753 119.118 119.800 0.118 0.000 2.167 270 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 270 Q C 1.826 177.940 176.000 0.190 0.000 0.970 270 Q CA 1.199 57.093 55.803 0.151 0.000 0.855 270 Q CB -0.077 28.775 28.738 0.190 0.000 0.911 270 Q HN 0.593 nan 8.270 nan 0.000 0.438 271 E N 0.542 120.899 120.200 0.263 0.000 2.112 271 E HA -0.073 4.276 4.350 -0.000 0.000 0.190 271 E C 1.979 178.745 176.600 0.276 0.000 0.979 271 E CA 0.868 57.464 56.400 0.326 0.000 0.814 271 E CB -0.083 29.910 29.700 0.489 0.000 0.762 271 E HN 0.310 nan 8.360 nan 0.000 0.460 272 A N 1.297 124.283 122.820 0.276 0.000 1.940 272 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 272 A C 2.182 179.841 177.584 0.126 0.000 1.176 272 A CA 1.091 53.249 52.037 0.202 0.000 0.631 272 A CB -0.444 18.673 19.000 0.196 0.000 0.814 272 A HN 0.152 nan 8.150 nan 0.000 0.446 273 L N -0.377 120.915 121.223 0.116 0.000 2.027 273 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 273 L C 2.325 179.245 176.870 0.084 0.000 1.074 273 L CA 2.333 57.223 54.840 0.083 0.000 0.745 273 L CB -1.043 41.060 42.059 0.073 0.000 0.898 273 L HN 0.562 nan 8.230 nan 0.000 0.433 274 E N 0.510 120.776 120.200 0.109 0.000 2.013 274 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 274 E C 2.114 178.764 176.600 0.084 0.000 1.018 274 E CA 2.334 58.796 56.400 0.102 0.000 0.834 274 E CB -0.508 29.281 29.700 0.148 0.000 0.770 274 E HN 0.529 nan 8.360 nan 0.000 0.459 275 I N -2.981 117.649 120.570 0.100 0.000 2.916 275 I HA 0.111 4.281 4.170 -0.000 0.000 0.267 275 I C 1.465 177.606 176.117 0.039 0.000 1.263 275 I CA 1.148 62.484 61.300 0.059 0.000 1.471 275 I CB -0.497 37.537 38.000 0.057 0.000 1.089 275 I HN 0.353 nan 8.210 nan 0.000 0.468 276 G N 1.214 110.045 108.800 0.051 0.000 2.141 276 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 276 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 276 G C 0.147 175.070 174.900 0.039 0.000 0.982 276 G CA 0.126 45.250 45.100 0.040 0.000 0.662 276 G HN 0.362 nan 8.290 nan 0.000 0.527 277 V N 2.323 122.260 119.914 0.039 0.000 2.530 277 V HA 0.460 4.579 4.120 -0.000 0.000 0.282 277 V C -0.994 175.133 176.094 0.056 0.000 1.048 277 V CA -1.271 61.052 62.300 0.038 0.000 0.997 277 V CB 1.214 33.045 31.823 0.013 0.000 0.987 277 V HN 0.297 nan 8.190 nan 0.000 0.477 278 P HA 0.371 nan 4.420 nan 0.000 0.276 278 P C -0.640 176.718 177.300 0.097 0.000 1.253 278 P CA -0.150 63.018 63.100 0.113 0.000 0.766 278 P CB 1.326 33.123 31.700 0.162 0.000 0.845 279 A N 6.206 129.041 122.820 0.025 0.000 3.266 279 A HA 0.387 4.707 4.320 -0.000 0.000 0.310 279 A C -1.460 176.081 177.584 -0.071 0.000 1.066 279 A CA -1.006 50.979 52.037 -0.086 0.000 0.839 279 A CB 0.651 19.618 19.000 -0.056 0.000 1.192 279 A HN 0.297 nan 8.150 nan 0.000 0.496 280 P HA -0.173 nan 4.420 nan 0.000 0.215 280 P C 1.473 178.738 177.300 -0.058 0.000 1.157 280 P CA 1.825 64.915 63.100 -0.016 0.000 0.868 280 P CB 0.171 31.901 31.700 0.049 0.000 0.788 281 S N 0.456 116.089 115.700 -0.110 0.000 2.382 281 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 281 S C 2.131 176.668 174.600 -0.106 0.000 1.027 281 S CA 1.027 59.162 58.200 -0.108 0.000 0.991 281 S CB -1.044 62.063 63.200 -0.154 0.000 0.823 281 S HN 0.143 nan 8.310 nan 0.000 0.469 282 L N 1.560 122.709 121.223 -0.123 0.000 2.141 282 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 282 L C 2.289 179.105 176.870 -0.090 0.000 1.094 282 L CA 0.949 55.723 54.840 -0.109 0.000 0.763 282 L CB -0.669 41.334 42.059 -0.093 0.000 0.908 282 L HN 0.378 nan 8.230 nan 0.000 0.437 283 N N -0.106 118.552 118.700 -0.070 0.000 2.148 283 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 283 N C 1.833 177.297 175.510 -0.077 0.000 1.031 283 N CA 1.102 54.114 53.050 -0.065 0.000 0.848 283 N CB -0.007 38.453 38.487 -0.046 0.000 1.005 283 N HN 0.244 nan 8.380 nan 0.000 0.427 284 M N 0.992 120.549 119.600 -0.072 0.000 2.446 284 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 284 M C 2.050 178.300 176.300 -0.082 0.000 1.066 284 M CA 0.418 55.664 55.300 -0.089 0.000 1.087 284 M CB -0.940 31.628 32.600 -0.052 0.000 1.406 284 M HN 0.093 nan 8.290 nan 0.000 0.459 285 A N -0.180 122.612 122.820 -0.046 0.000 1.897 285 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 285 A C 2.421 180.028 177.584 0.038 0.000 1.181 285 A CA 1.305 53.347 52.037 0.009 0.000 0.620 285 A CB -0.712 18.321 19.000 0.055 0.000 0.821 285 A HN 0.274 nan 8.150 nan 0.000 0.443 286 V N -0.235 119.688 119.914 0.016 0.000 2.358 286 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 286 V C 2.605 178.643 176.094 -0.093 0.000 1.047 286 V CA 1.890 64.200 62.300 0.017 0.000 1.035 286 V CB -0.504 31.295 31.823 -0.040 0.000 0.658 286 V HN 0.373 nan 8.190 nan 0.000 0.452 287 V N 0.991 120.793 119.914 -0.187 0.000 2.332 287 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 287 V C 2.735 178.459 176.094 -0.616 0.000 1.055 287 V CA 2.300 64.366 62.300 -0.390 0.000 1.038 287 V CB -1.108 30.456 31.823 -0.430 0.000 0.651 287 V HN 0.775 nan 8.190 nan 0.000 0.450 288 S N 0.717 116.176 115.700 -0.402 0.000 2.383 288 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 288 S C 2.078 176.637 174.600 -0.069 0.000 1.030 288 S CA 1.668 59.733 58.200 -0.226 0.000 1.002 288 S CB -0.499 62.685 63.200 -0.027 0.000 0.829 288 S HN 0.615 nan 8.310 nan 0.000 0.467 289 R N 1.098 121.560 120.500 -0.063 0.000 2.073 289 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 289 R C 2.881 179.203 176.300 0.037 0.000 1.120 289 R CA 1.505 57.605 56.100 -0.000 0.000 0.967 289 R CB -0.407 29.886 30.300 -0.011 0.000 0.862 289 R HN 0.642 nan 8.270 nan 0.000 0.436 290 Q N -0.066 119.718 119.800 -0.027 0.000 2.135 290 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 290 Q C 1.891 177.998 176.000 0.178 0.000 0.981 290 Q CA 1.303 57.133 55.803 0.044 0.000 0.856 290 Q CB -0.227 28.466 28.738 -0.076 0.000 0.902 290 Q HN 0.229 nan 8.270 nan 0.000 0.425 291 F N 1.475 121.457 119.950 0.054 0.000 2.065 291 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 291 F C 2.943 178.808 175.800 0.108 0.000 1.112 291 F CA 1.766 59.799 58.000 0.055 0.000 1.212 291 F CB -1.558 37.460 39.000 0.030 0.000 0.975 291 F HN 0.239 nan 8.300 nan 0.000 0.476 292 T N -2.186 112.546 114.554 0.297 0.000 2.708 292 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 292 T C 1.976 176.776 174.700 0.166 0.000 1.037 292 T CA 1.413 63.626 62.100 0.188 0.000 1.146 292 T CB -0.505 68.437 68.868 0.124 0.000 0.865 292 T HN 0.031 nan 8.240 nan 0.000 0.435 293 M N 0.514 120.219 119.600 0.175 0.000 2.337 293 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 293 M C 0.657 176.989 176.300 0.054 0.000 1.067 293 M CA 1.093 56.460 55.300 0.113 0.000 1.074 293 M CB -1.267 31.410 32.600 0.129 0.000 1.395 293 M HN 0.361 nan 8.290 nan 0.000 0.431 294 Y N 0.197 120.539 120.300 0.071 0.000 2.881 294 Y HA 0.064 4.613 4.550 -0.000 0.000 0.369 294 Y C 1.557 177.484 175.900 0.044 0.000 1.066 294 Y CA -0.230 57.906 58.100 0.060 0.000 1.616 294 Y CB -0.615 37.892 38.460 0.079 0.000 1.436 294 Y HN 0.079 nan 8.280 nan 0.000 0.505 295 K N 0.069 120.514 120.400 0.075 0.000 2.020 295 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 295 K C 1.890 178.510 176.600 0.032 0.000 1.050 295 K CA 2.415 58.732 56.287 0.049 0.000 0.929 295 K CB -0.530 31.983 32.500 0.021 0.000 0.714 295 K HN 0.279 nan 8.250 nan 0.000 0.443 296 T N 0.711 115.264 114.554 -0.000 0.000 2.684 296 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 296 T C 1.655 176.373 174.700 0.029 0.000 1.036 296 T CA 1.756 63.855 62.100 -0.002 0.000 1.148 296 T CB -0.310 68.537 68.868 -0.035 0.000 0.863 296 T HN 0.485 nan 8.240 nan 0.000 0.436 297 E N 0.754 120.995 120.200 0.069 0.000 2.051 297 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 297 E C 2.448 179.094 176.600 0.078 0.000 0.991 297 E CA 0.949 57.414 56.400 0.109 0.000 0.799 297 E CB -0.005 29.836 29.700 0.235 0.000 0.748 297 E HN 0.393 nan 8.360 nan 0.000 0.449 298 R N 0.080 120.630 120.500 0.082 0.000 2.091 298 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 298 R C 2.592 178.904 176.300 0.020 0.000 1.136 298 R CA 1.706 57.830 56.100 0.039 0.000 0.959 298 R CB -0.252 30.069 30.300 0.036 0.000 0.856 298 R HN 0.366 nan 8.270 nan 0.000 0.437 299 Q N -0.041 119.773 119.800 0.023 0.000 2.084 299 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 299 Q C 2.222 178.228 176.000 0.010 0.000 0.978 299 Q CA 1.464 57.274 55.803 0.012 0.000 0.844 299 Q CB -0.099 28.646 28.738 0.010 0.000 0.898 299 Q HN 0.361 nan 8.270 nan 0.000 0.426 300 A N 1.770 124.599 122.820 0.016 0.000 1.873 300 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 300 A C 1.798 179.388 177.584 0.010 0.000 1.186 300 A CA 1.406 53.451 52.037 0.014 0.000 0.616 300 A CB -0.516 18.496 19.000 0.020 0.000 0.823 300 A HN 0.301 nan 8.150 nan 0.000 0.442 301 N N 0.703 119.411 118.700 0.012 0.000 2.104 301 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 301 N C 1.901 177.409 175.510 -0.004 0.000 1.024 301 N CA 1.617 54.669 53.050 0.003 0.000 0.853 301 N CB -0.589 37.897 38.487 -0.002 0.000 1.008 301 N HN 0.494 nan 8.380 nan 0.000 0.424 302 A N 0.967 123.785 122.820 -0.004 0.000 1.877 302 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 302 A C 2.522 180.103 177.584 -0.005 0.000 1.186 302 A CA 1.925 53.958 52.037 -0.008 0.000 0.620 302 A CB -0.766 18.230 19.000 -0.007 0.000 0.822 302 A HN 0.313 nan 8.150 nan 0.000 0.443 303 S N 0.933 116.632 115.700 -0.002 0.000 2.370 303 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 303 S C 1.772 176.371 174.600 -0.002 0.000 1.033 303 S CA 1.393 59.592 58.200 -0.002 0.000 1.011 303 S CB -0.527 62.673 63.200 0.000 0.000 0.852 303 S HN 0.662 nan 8.310 nan 0.000 0.457 304 N N 1.677 120.377 118.700 -0.001 0.000 2.309 304 N HA 0.040 4.780 4.740 -0.000 0.000 0.182 304 N C 0.426 175.934 175.510 -0.004 0.000 1.018 304 N CA 0.987 54.035 53.050 -0.002 0.000 0.876 304 N CB -0.152 38.335 38.487 -0.000 0.000 0.972 304 N HN 0.424 nan 8.380 nan 0.000 0.434 305 A N 0.886 123.702 122.820 -0.006 0.000 3.266 305 A HA 0.430 4.750 4.320 -0.000 0.000 0.310 305 A C -2.644 174.934 177.584 -0.009 0.000 1.066 305 A CA -1.142 50.890 52.037 -0.008 0.000 0.839 305 A CB 0.615 19.609 19.000 -0.010 0.000 1.192 305 A HN -0.138 nan 8.150 nan 0.000 0.496 306 P HA 0.209 nan 4.420 nan 0.000 0.261 306 P C 1.152 178.446 177.300 -0.009 0.000 1.183 306 P CA 1.860 64.955 63.100 -0.008 0.000 0.761 306 P CB 0.631 32.327 31.700 -0.006 0.000 0.785 307 G N 3.638 112.432 108.800 -0.011 0.000 2.422 307 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.301 307 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.301 307 G C 0.778 175.671 174.900 -0.012 0.000 0.981 307 G CA 0.442 45.535 45.100 -0.011 0.000 0.994 307 G HN 0.638 nan 8.290 nan 0.000 0.514 308 I N -0.109 120.452 120.570 -0.014 0.000 2.353 308 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 308 I C 2.708 178.814 176.117 -0.017 0.000 1.119 308 I CA 2.046 63.337 61.300 -0.015 0.000 1.417 308 I CB -0.012 37.977 38.000 -0.017 0.000 1.078 308 I HN 0.368 nan 8.210 nan 0.000 0.421 309 T N -1.130 113.411 114.554 -0.021 0.000 3.163 309 T HA -0.140 4.210 4.350 -0.000 0.000 0.260 309 T C 1.061 175.751 174.700 -0.016 0.000 1.156 309 T CA -0.106 61.980 62.100 -0.023 0.000 1.072 309 T CB -0.591 68.259 68.868 -0.030 0.000 0.937 309 T HN 0.547 nan 8.240 nan 0.000 0.528 310 Q N 2.373 122.166 119.800 -0.012 0.000 2.308 310 Q HA 0.114 4.454 4.340 -0.000 0.000 0.313 310 Q C -0.307 175.692 176.000 -0.003 0.000 1.075 310 Q CA 0.059 55.858 55.803 -0.007 0.000 0.995 310 Q CB 0.293 29.027 28.738 -0.005 0.000 1.107 310 Q HN 0.637 nan 8.270 nan 0.000 0.380 311 S N 3.235 118.936 115.700 0.002 0.000 2.715 311 S HA 0.565 5.035 4.470 -0.000 0.000 0.307 311 S C -1.952 172.658 174.600 0.018 0.000 1.119 311 S CA -1.135 57.071 58.200 0.009 0.000 0.937 311 S CB 1.445 64.651 63.200 0.011 0.000 1.150 311 S HN 0.677 nan 8.310 nan 0.000 0.521 312 P HA 0.171 nan 4.420 nan 0.000 0.223 312 P C 0.966 178.294 177.300 0.047 0.000 1.151 312 P CA 1.383 64.504 63.100 0.034 0.000 0.787 312 P CB -0.853 30.872 31.700 0.042 0.000 0.788 313 G N 0.069 108.907 108.800 0.062 0.000 2.796 313 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.571 313 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.571 313 G C -1.499 173.504 174.900 0.172 0.000 1.370 313 G CA -0.328 44.822 45.100 0.084 0.000 0.856 313 G HN 0.370 nan 8.290 nan 0.000 0.538 314 Y N 0.152 120.451 120.300 -0.003 0.000 2.252 314 Y HA 0.496 5.046 4.550 -0.000 0.000 0.321 314 Y C 0.021 175.921 175.900 -0.001 0.000 1.208 314 Y CA -0.024 58.076 58.100 0.001 0.000 1.258 314 Y CB 0.985 39.449 38.460 0.007 0.000 1.235 314 Y HN 0.834 nan 8.280 nan 0.000 0.408 315 T N 6.425 120.855 114.554 -0.207 0.000 2.771 315 T HA 0.389 4.739 4.350 -0.000 0.000 0.291 315 T C -0.034 174.508 174.700 -0.263 0.000 0.954 315 T CA -0.418 61.593 62.100 -0.147 0.000 1.045 315 T CB 0.727 69.527 68.868 -0.114 0.000 0.917 315 T HN 0.518 nan 8.240 nan 0.000 0.484 316 L N 3.987 125.149 121.223 -0.102 0.000 2.462 316 L HA 0.165 4.504 4.340 -0.000 0.000 0.272 316 L C 1.766 178.590 176.870 -0.075 0.000 1.166 316 L CA -0.031 54.771 54.840 -0.063 0.000 0.880 316 L CB 0.677 42.767 42.059 0.051 0.000 1.142 316 L HN 0.743 nan 8.230 nan 0.000 0.473 317 K N 2.497 122.846 120.400 -0.085 0.000 2.103 317 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 317 K C 0.709 177.298 176.600 -0.017 0.000 1.052 317 K CA 0.852 57.105 56.287 -0.057 0.000 0.945 317 K CB 0.209 32.677 32.500 -0.053 0.000 0.722 317 K HN 0.445 nan 8.250 nan 0.000 0.443 318 N N 1.164 119.868 118.700 0.008 0.000 2.706 318 N HA 0.085 4.825 4.740 -0.000 0.000 0.240 318 N C -1.054 174.473 175.510 0.028 0.000 1.039 318 N CA -0.055 53.007 53.050 0.020 0.000 0.888 318 N CB 0.960 39.466 38.487 0.032 0.000 1.128 318 N HN -0.044 nan 8.380 nan 0.000 0.512 319 K N 0.480 120.888 120.400 0.014 0.000 2.706 319 K HA 0.068 4.388 4.320 -0.000 0.000 0.217 319 K C 0.165 176.769 176.600 0.006 0.000 1.019 319 K CA -0.008 56.285 56.287 0.010 0.000 1.181 319 K CB 0.095 32.594 32.500 -0.002 0.000 0.940 319 K HN 0.234 nan 8.250 nan 0.000 0.491 320 S N 0.298 116.008 115.700 0.016 0.000 2.549 320 S HA 0.293 4.763 4.470 -0.000 0.000 0.297 320 S C -2.042 172.575 174.600 0.028 0.000 1.115 320 S CA -2.033 56.175 58.200 0.013 0.000 1.059 320 S CB 1.193 64.402 63.200 0.016 0.000 1.046 320 S HN -0.119 nan 8.310 nan 0.000 0.506 321 P HA -0.089 nan 4.420 nan 0.000 0.220 321 P C 1.010 178.370 177.300 0.101 0.000 1.144 321 P CA 1.066 64.198 63.100 0.054 0.000 0.800 321 P CB 0.037 31.753 31.700 0.026 0.000 0.772 322 S N -2.209 113.528 115.700 0.063 0.000 2.593 322 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 322 S C 1.257 175.891 174.600 0.057 0.000 0.966 322 S CA -0.148 58.083 58.200 0.053 0.000 0.914 322 S CB -0.986 62.233 63.200 0.031 0.000 0.776 322 S HN 0.122 nan 8.310 nan 0.000 0.523 323 G N 3.312 112.153 108.800 0.069 0.000 2.414 323 G HA2 0.332 4.292 3.960 -0.000 0.000 0.236 323 G HA3 0.332 4.292 3.960 -0.000 0.000 0.236 323 G C -0.914 174.038 174.900 0.085 0.000 1.293 323 G CA -0.946 44.198 45.100 0.073 0.000 0.869 323 G HN 0.209 nan 8.290 nan 0.000 0.556 324 P HA -0.165 nan 4.420 nan 0.000 0.215 324 P C 1.059 178.412 177.300 0.089 0.000 1.157 324 P CA 1.486 64.629 63.100 0.072 0.000 0.874 324 P CB 0.364 32.103 31.700 0.065 0.000 0.790 325 E N -0.146 120.120 120.200 0.109 0.000 2.107 325 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 325 E C 2.250 178.940 176.600 0.150 0.000 0.982 325 E CA 0.744 57.211 56.400 0.113 0.000 0.809 325 E CB -0.907 28.870 29.700 0.129 0.000 0.756 325 E HN 0.275 nan 8.360 nan 0.000 0.459 326 I N 1.016 121.695 120.570 0.182 0.000 2.454 326 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 326 I C 1.794 178.120 176.117 0.349 0.000 1.156 326 I CA 1.136 62.610 61.300 0.289 0.000 1.433 326 I CB -0.187 37.965 38.000 0.255 0.000 1.082 326 I HN 0.075 nan 8.210 nan 0.000 0.432 327 K N 0.305 120.825 120.400 0.201 0.000 2.228 327 K HA -0.098 4.221 4.320 -0.000 0.000 0.202 327 K C 2.025 178.687 176.600 0.102 0.000 1.051 327 K CA 0.734 57.095 56.287 0.123 0.000 0.960 327 K CB -0.027 32.500 32.500 0.045 0.000 0.743 327 K HN 0.411 nan 8.250 nan 0.000 0.458 328 Q N 0.526 120.387 119.800 0.101 0.000 2.123 328 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 328 Q C 2.055 178.081 176.000 0.043 0.000 0.966 328 Q CA 0.832 56.673 55.803 0.063 0.000 0.845 328 Q CB -0.018 28.755 28.738 0.058 0.000 0.907 328 Q HN 0.143 nan 8.270 nan 0.000 0.439 329 L N -0.154 121.135 121.223 0.110 0.000 2.056 329 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 329 L C 2.128 178.946 176.870 -0.087 0.000 1.078 329 L CA 1.668 56.571 54.840 0.105 0.000 0.749 329 L CB -0.772 41.487 42.059 0.334 0.000 0.901 329 L HN 0.196 nan 8.230 nan 0.000 0.433 330 Y N 0.836 120.921 120.300 -0.357 0.000 2.040 330 Y HA -0.374 4.176 4.550 -0.000 0.000 0.275 330 Y C 2.295 177.852 175.900 -0.571 0.000 1.171 330 Y CA 2.399 59.921 58.100 -0.964 0.000 1.123 330 Y CB -0.509 37.428 38.460 -0.871 0.000 0.963 330 Y HN 0.346 nan 8.280 nan 0.000 0.493 331 D N -0.616 119.648 120.400 -0.227 0.000 2.149 331 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 331 D C 2.362 178.414 176.300 -0.414 0.000 0.990 331 D CA 1.577 55.417 54.000 -0.266 0.000 0.839 331 D CB -0.438 40.312 40.800 -0.084 0.000 0.948 331 D HN 0.373 nan 8.370 nan 0.000 0.460 332 S N 0.129 115.546 115.700 -0.471 0.000 2.351 332 S HA -0.123 4.347 4.470 -0.000 0.000 0.220 332 S C 2.405 176.480 174.600 -0.875 0.000 1.035 332 S CA 0.929 58.578 58.200 -0.919 0.000 1.031 332 S CB -0.405 62.438 63.200 -0.596 0.000 0.928 332 S HN 0.097 nan 8.310 nan 0.000 0.433 333 V N 1.550 121.115 119.914 -0.582 0.000 2.255 333 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 333 V C 2.566 178.386 176.094 -0.456 0.000 1.051 333 V CA 1.746 63.741 62.300 -0.508 0.000 1.018 333 V CB -1.201 30.345 31.823 -0.462 0.000 0.641 333 V HN 0.595 nan 8.190 nan 0.000 0.445 334 C N -0.002 119.007 119.300 -0.486 0.000 2.376 334 C HA -0.212 4.248 4.460 -0.000 0.000 0.275 334 C C 2.604 177.508 174.990 -0.144 0.000 1.200 334 C CA 1.382 60.242 59.018 -0.263 0.000 1.756 334 C CB -1.086 26.466 27.740 -0.313 0.000 2.050 334 C HN 0.529 nan 8.230 nan 0.000 0.460 335 I N 1.226 121.680 120.570 -0.192 0.000 2.252 335 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 335 I C 2.815 178.940 176.117 0.012 0.000 1.102 335 I CA 1.546 62.824 61.300 -0.036 0.000 1.385 335 I CB -0.789 37.263 38.000 0.085 0.000 1.064 335 I HN 0.297 nan 8.210 nan 0.000 0.414 336 A N 1.356 124.107 122.820 -0.116 0.000 1.883 336 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 336 A C 2.328 179.867 177.584 -0.074 0.000 1.186 336 A CA 1.665 53.694 52.037 -0.013 0.000 0.624 336 A CB -0.885 18.033 19.000 -0.136 0.000 0.822 336 A HN 0.375 nan 8.150 nan 0.000 0.444 337 I N -0.217 120.264 120.570 -0.149 0.000 2.226 337 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 337 I C 2.302 178.413 176.117 -0.010 0.000 1.100 337 I CA 1.289 62.511 61.300 -0.129 0.000 1.374 337 I CB -0.320 37.616 38.000 -0.108 0.000 1.057 337 I HN 0.343 nan 8.210 nan 0.000 0.413 338 I N 0.688 121.256 120.570 -0.003 0.000 2.208 338 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 338 I C 2.701 178.851 176.117 0.055 0.000 1.097 338 I CA 1.857 63.149 61.300 -0.014 0.000 1.363 338 I CB -0.491 37.403 38.000 -0.177 0.000 1.051 338 I HN 0.343 nan 8.210 nan 0.000 0.413 339 S N -0.173 115.566 115.700 0.064 0.000 2.423 339 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 339 S C 2.136 176.672 174.600 -0.107 0.000 1.014 339 S CA 0.858 59.111 58.200 0.089 0.000 0.965 339 S CB -0.934 62.393 63.200 0.212 0.000 0.785 339 S HN 0.440 nan 8.310 nan 0.000 0.495 340 C N 0.792 119.996 119.300 -0.160 0.000 2.432 340 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 340 C C 2.452 177.221 174.990 -0.368 0.000 1.249 340 C CA 0.561 59.398 59.018 -0.303 0.000 1.725 340 C CB -1.576 25.948 27.740 -0.360 0.000 2.028 340 C HN 0.603 nan 8.230 nan 0.000 0.477 341 Y N 1.632 121.793 120.300 -0.230 0.000 2.128 341 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 341 Y C 2.667 178.388 175.900 -0.299 0.000 1.154 341 Y CA 1.605 59.497 58.100 -0.347 0.000 1.149 341 Y CB -1.124 37.227 38.460 -0.182 0.000 0.976 341 Y HN 0.283 nan 8.280 nan 0.000 0.505 342 A N 0.139 123.016 122.820 0.094 0.000 1.859 342 A HA -0.352 3.968 4.320 -0.000 0.000 0.217 342 A C 2.121 179.729 177.584 0.040 0.000 1.198 342 A CA 2.384 54.529 52.037 0.181 0.000 0.629 342 A CB -1.001 18.146 19.000 0.245 0.000 0.830 342 A HN 0.579 nan 8.150 nan 0.000 0.446 343 Q N -1.375 118.309 119.800 -0.194 0.000 2.061 343 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 343 Q C 2.247 178.131 176.000 -0.195 0.000 0.984 343 Q CA 1.741 57.376 55.803 -0.279 0.000 0.846 343 Q CB -0.326 28.099 28.738 -0.522 0.000 0.902 343 Q HN 0.781 nan 8.270 nan 0.000 0.421 344 M N -0.109 119.326 119.600 -0.276 0.000 2.082 344 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 344 M C 1.339 177.461 176.300 -0.296 0.000 1.069 344 M CA 1.706 56.823 55.300 -0.305 0.000 1.102 344 M CB -0.005 32.313 32.600 -0.470 0.000 1.336 344 M HN 0.155 nan 8.290 nan 0.000 0.404 345 F N 0.388 120.292 119.950 -0.077 0.000 2.259 345 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 345 F C 2.658 178.383 175.800 -0.124 0.000 1.088 345 F CA 0.906 58.824 58.000 -0.137 0.000 1.358 345 F CB -1.093 37.847 39.000 -0.100 0.000 1.040 345 F HN 0.219 nan 8.300 nan 0.000 0.505 346 Q N -0.520 119.347 119.800 0.112 0.000 2.124 346 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 346 Q C 2.554 178.515 176.000 -0.065 0.000 0.977 346 Q CA 1.474 57.310 55.803 0.055 0.000 0.850 346 Q CB -1.139 27.647 28.738 0.080 0.000 0.901 346 Q HN 0.416 nan 8.270 nan 0.000 0.429 347 C N 0.405 119.599 119.300 -0.177 0.000 2.432 347 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 347 C C 2.879 177.616 174.990 -0.422 0.000 1.249 347 C CA 0.311 59.117 59.018 -0.354 0.000 1.725 347 C CB -1.185 26.165 27.740 -0.650 0.000 2.028 347 C HN 0.431 nan 8.230 nan 0.000 0.477 348 L N 0.326 121.309 121.223 -0.400 0.000 2.012 348 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 348 L C 2.927 179.717 176.870 -0.132 0.000 1.073 348 L CA 1.629 56.311 54.840 -0.264 0.000 0.748 348 L CB -0.483 41.497 42.059 -0.132 0.000 0.891 348 L HN 0.351 nan 8.230 nan 0.000 0.431 349 R N -0.665 119.776 120.500 -0.098 0.000 2.096 349 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 349 R C 2.213 178.481 176.300 -0.054 0.000 1.139 349 R CA 1.385 57.447 56.100 -0.063 0.000 0.952 349 R CB -0.358 29.926 30.300 -0.027 0.000 0.854 349 R HN 0.332 nan 8.270 nan 0.000 0.436 350 E N 0.400 120.561 120.200 -0.066 0.000 2.106 350 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 350 E C 1.866 178.425 176.600 -0.068 0.000 0.984 350 E CA 1.021 57.385 56.400 -0.060 0.000 0.806 350 E CB -0.084 29.584 29.700 -0.054 0.000 0.750 350 E HN 0.126 nan 8.360 nan 0.000 0.458 351 M N 1.355 120.907 119.600 -0.080 0.000 2.213 351 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 351 M C 1.531 177.802 176.300 -0.049 0.000 1.062 351 M CA 1.423 56.703 55.300 -0.034 0.000 1.105 351 M CB -0.342 32.218 32.600 -0.066 0.000 1.385 351 M HN -0.074 nan 8.290 nan 0.000 0.417 352 D N -0.458 119.931 120.400 -0.019 0.000 2.097 352 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 352 D C 1.771 178.012 176.300 -0.099 0.000 0.984 352 D CA 1.488 55.478 54.000 -0.016 0.000 0.826 352 D CB 0.017 40.846 40.800 0.048 0.000 0.973 352 D HN 0.359 nan 8.370 nan 0.000 0.460 353 K N -0.163 120.192 120.400 -0.076 0.000 2.032 353 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 353 K C 2.224 178.750 176.600 -0.124 0.000 1.048 353 K CA 1.239 57.479 56.287 -0.079 0.000 0.927 353 K CB -0.266 32.199 32.500 -0.059 0.000 0.712 353 K HN 0.058 nan 8.250 nan 0.000 0.441 354 V N 0.841 120.659 119.914 -0.160 0.000 2.307 354 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 354 V C 1.842 177.719 176.094 -0.362 0.000 1.045 354 V CA 1.598 63.749 62.300 -0.248 0.000 1.024 354 V CB -0.410 31.250 31.823 -0.272 0.000 0.651 354 V HN 0.376 nan 8.190 nan 0.000 0.449 355 H N -0.836 118.013 119.070 -0.369 0.000 2.551 355 H HA 0.207 4.763 4.556 -0.000 0.000 0.271 355 H C 1.037 176.021 175.328 -0.574 0.000 0.984 355 H CA 0.040 55.757 56.048 -0.551 0.000 1.164 355 H CB -0.130 29.048 29.762 -0.973 0.000 1.437 355 H HN 0.466 nan 8.280 nan 0.000 0.550 356 N N 0.448 118.970 118.700 -0.296 0.000 2.721 356 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 356 N C 0.196 175.666 175.510 -0.067 0.000 1.072 356 N CA 0.021 52.981 53.050 -0.150 0.000 0.710 356 N CB -0.980 37.459 38.487 -0.080 0.000 0.993 356 N HN 0.156 nan 8.380 nan 0.000 0.547 357 F N 0.133 120.102 119.950 0.031 0.000 2.307 357 F HA -0.016 4.511 4.527 -0.000 0.000 0.301 357 F C 2.224 178.020 175.800 -0.006 0.000 1.076 357 F CA 1.536 59.540 58.000 0.007 0.000 1.383 357 F CB -0.492 38.493 39.000 -0.025 0.000 1.055 357 F HN 0.305 nan 8.300 nan 0.000 0.526 358 G N 0.852 109.746 108.800 0.157 0.000 2.212 358 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.255 358 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.255 358 G C 0.049 174.991 174.900 0.069 0.000 1.062 358 G CA -0.067 45.083 45.100 0.084 0.000 0.815 358 G HN 0.352 nan 8.290 nan 0.000 0.497 359 L N 0.533 121.810 121.223 0.090 0.000 2.499 359 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 359 L C 0.668 177.530 176.870 -0.013 0.000 1.195 359 L CA -0.189 54.673 54.840 0.036 0.000 0.882 359 L CB 0.594 42.684 42.059 0.051 0.000 1.133 359 L HN 0.264 nan 8.230 nan 0.000 0.483 360 N N 4.566 123.244 118.700 -0.037 0.000 2.817 360 N HA 0.029 4.769 4.740 -0.000 0.000 0.234 360 N C 0.721 176.174 175.510 -0.095 0.000 1.066 360 N CA -0.353 52.667 53.050 -0.050 0.000 0.926 360 N CB 0.529 38.996 38.487 -0.034 0.000 1.176 360 N HN 0.696 nan 8.380 nan 0.000 0.506 361 L N 5.441 126.574 121.223 -0.150 0.000 2.010 361 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 361 L C -0.777 175.893 176.870 -0.333 0.000 1.077 361 L CA 2.287 56.947 54.840 -0.301 0.000 0.773 361 L CB -0.842 40.945 42.059 -0.454 0.000 0.892 361 L HN 0.431 nan 8.230 nan 0.000 0.436 362 P HA -0.128 nan 4.420 nan 0.000 0.220 362 P C 1.242 178.490 177.300 -0.087 0.000 1.148 362 P CA 1.866 64.885 63.100 -0.135 0.000 0.803 362 P CB -0.152 31.532 31.700 -0.027 0.000 0.782 363 A N -0.184 122.600 122.820 -0.060 0.000 1.930 363 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 363 A C 2.259 179.857 177.584 0.023 0.000 1.176 363 A CA 1.854 53.885 52.037 -0.010 0.000 0.632 363 A CB -1.636 17.359 19.000 -0.007 0.000 0.819 363 A HN 0.157 nan 8.150 nan 0.000 0.445 364 T N 0.460 115.010 114.554 -0.006 0.000 2.737 364 T HA -0.042 4.307 4.350 -0.000 0.000 0.265 364 T C 1.818 176.642 174.700 0.206 0.000 1.038 364 T CA 1.390 63.553 62.100 0.105 0.000 1.144 364 T CB -0.379 68.511 68.868 0.037 0.000 0.866 364 T HN 0.396 nan 8.240 nan 0.000 0.434 365 I N 1.640 122.122 120.570 -0.146 0.000 2.208 365 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 365 I C 2.987 179.149 176.117 0.076 0.000 1.097 365 I CA 1.138 62.226 61.300 -0.353 0.000 1.363 365 I CB -0.592 37.062 38.000 -0.578 0.000 1.051 365 I HN 0.200 nan 8.210 nan 0.000 0.413 366 A N 0.761 123.622 122.820 0.070 0.000 1.986 366 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 366 A C 2.259 179.976 177.584 0.221 0.000 1.171 366 A CA 2.406 54.514 52.037 0.118 0.000 0.640 366 A CB -1.193 17.851 19.000 0.074 0.000 0.811 366 A HN 0.567 nan 8.150 nan 0.000 0.451 367 T N -4.446 110.304 114.554 0.327 0.000 3.194 367 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 367 T C 0.860 175.799 174.700 0.398 0.000 1.132 367 T CA 0.442 62.736 62.100 0.322 0.000 1.028 367 T CB -0.576 68.466 68.868 0.290 0.000 0.976 367 T HN 0.217 nan 8.240 nan 0.000 0.535 368 F N 1.336 121.409 119.950 0.204 0.000 2.746 368 F HA 0.454 4.981 4.527 -0.000 0.000 0.297 368 F C 2.290 178.186 175.800 0.159 0.000 1.113 368 F CA -0.921 57.221 58.000 0.236 0.000 1.367 368 F CB -0.119 39.020 39.000 0.233 0.000 1.111 368 F HN 0.110 nan 8.300 nan 0.000 0.590 369 R N 0.344 121.013 120.500 0.282 0.000 2.193 369 R HA 0.114 4.454 4.340 -0.000 0.000 0.229 369 R C 0.666 177.039 176.300 0.121 0.000 1.110 369 R CA 1.006 57.210 56.100 0.173 0.000 0.988 369 R CB -0.216 30.162 30.300 0.129 0.000 0.871 369 R HN 0.196 nan 8.270 nan 0.000 0.458 370 A N -2.035 120.835 122.820 0.084 0.000 2.583 370 A HA 0.599 4.919 4.320 -0.000 0.000 0.289 370 A C 0.690 178.244 177.584 -0.051 0.000 1.151 370 A CA -0.217 51.835 52.037 0.025 0.000 0.695 370 A CB 0.963 19.974 19.000 0.019 0.000 1.290 370 A HN 0.134 nan 8.150 nan 0.000 0.419 371 G N -0.961 107.776 108.800 -0.104 0.000 3.718 371 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.224 371 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.224 371 G C 1.369 176.127 174.900 -0.236 0.000 1.328 371 G CA 1.328 46.311 45.100 -0.194 0.000 0.974 371 G HN 2.532 nan 8.290 nan 0.000 0.579 372 C N 1.625 120.824 119.300 -0.168 0.000 2.705 372 C HA 0.661 5.121 4.460 -0.000 0.000 0.382 372 C C 2.255 177.216 174.990 -0.047 0.000 1.322 372 C CA -0.374 58.581 59.018 -0.104 0.000 2.290 372 C CB -0.165 27.584 27.740 0.015 0.000 2.650 372 C HN 0.514 nan 8.230 nan 0.000 0.695 373 I N 1.077 121.696 120.570 0.082 0.000 2.394 373 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 373 I C 2.259 178.498 176.117 0.205 0.000 1.136 373 I CA 1.482 62.835 61.300 0.088 0.000 1.425 373 I CB -1.101 37.028 38.000 0.216 0.000 1.079 373 I HN 0.735 nan 8.210 nan 0.000 0.425 374 L N 1.033 122.411 121.223 0.258 0.000 2.551 374 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 374 L C 1.455 178.522 176.870 0.329 0.000 1.153 374 L CA 0.056 55.051 54.840 0.257 0.000 0.851 374 L CB -0.490 41.704 42.059 0.225 0.000 0.959 374 L HN 0.467 nan 8.230 nan 0.000 0.451 375 Q N 0.814 120.765 119.800 0.252 0.000 2.428 375 Q HA 0.373 4.713 4.340 -0.000 0.000 0.276 375 Q C 0.060 176.190 176.000 0.216 0.000 1.059 375 Q CA 0.577 56.506 55.803 0.210 0.000 0.923 375 Q CB 0.731 29.545 28.738 0.126 0.000 1.283 375 Q HN 0.101 nan 8.270 nan 0.000 0.447 376 G N 0.225 109.127 108.800 0.171 0.000 2.321 376 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.298 376 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.298 376 G C -0.927 174.039 174.900 0.109 0.000 1.385 376 G CA -0.266 44.936 45.100 0.169 0.000 0.856 376 G HN 0.661 nan 8.290 nan 0.000 0.584 377 Y N 0.522 120.840 120.300 0.030 0.000 2.081 377 Y HA -0.136 4.414 4.550 -0.000 0.000 0.280 377 Y C 2.747 178.594 175.900 -0.089 0.000 1.163 377 Y CA 2.565 60.657 58.100 -0.012 0.000 1.135 377 Y CB -0.409 38.046 38.460 -0.008 0.000 0.970 377 Y HN 0.355 nan 8.280 nan 0.000 0.498 378 L N -0.322 120.556 121.223 -0.575 0.000 2.197 378 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 378 L C 2.360 178.922 176.870 -0.514 0.000 1.095 378 L CA 0.835 55.245 54.840 -0.717 0.000 0.764 378 L CB -0.708 40.981 42.059 -0.617 0.000 0.897 378 L HN 0.347 nan 8.230 nan 0.000 0.436 379 L N 0.090 121.104 121.223 -0.349 0.000 2.265 379 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 379 L C 2.493 179.273 176.870 -0.149 0.000 1.117 379 L CA 1.542 56.264 54.840 -0.196 0.000 0.782 379 L CB -1.046 40.999 42.059 -0.023 0.000 0.914 379 L HN 0.422 nan 8.230 nan 0.000 0.441 380 K N 0.884 121.151 120.400 -0.222 0.000 1.973 380 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 380 K C -0.490 176.036 176.600 -0.123 0.000 1.045 380 K CA 1.308 57.511 56.287 -0.139 0.000 0.937 380 K CB -0.708 31.725 32.500 -0.113 0.000 0.721 380 K HN 0.164 nan 8.250 nan 0.000 0.438 381 P HA -0.127 nan 4.420 nan 0.000 0.223 381 P C 1.330 178.600 177.300 -0.050 0.000 1.151 381 P CA 1.418 64.460 63.100 -0.095 0.000 0.787 381 P CB -0.036 31.622 31.700 -0.069 0.000 0.788 382 M N -0.971 118.631 119.600 0.002 0.000 2.254 382 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 382 M C 1.985 178.307 176.300 0.036 0.000 1.066 382 M CA 1.710 57.051 55.300 0.069 0.000 1.123 382 M CB -0.938 31.706 32.600 0.072 0.000 1.388 382 M HN -0.079 nan 8.290 nan 0.000 0.425 383 T N 0.151 114.695 114.554 -0.017 0.000 2.777 383 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 383 T C 1.565 176.267 174.700 0.003 0.000 1.040 383 T CA 1.264 63.356 62.100 -0.013 0.000 1.141 383 T CB -0.259 68.598 68.868 -0.020 0.000 0.868 383 T HN 0.456 nan 8.240 nan 0.000 0.444 384 E N 1.247 121.431 120.200 -0.027 0.000 2.077 384 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 384 E C 2.610 179.165 176.600 -0.075 0.000 0.989 384 E CA 0.948 57.324 56.400 -0.041 0.000 0.800 384 E CB -0.257 29.413 29.700 -0.049 0.000 0.746 384 E HN 0.478 nan 8.360 nan 0.000 0.452 385 A N 0.901 123.642 122.820 -0.132 0.000 1.883 385 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 385 A C 1.822 179.240 177.584 -0.276 0.000 1.186 385 A CA 1.331 53.222 52.037 -0.244 0.000 0.624 385 A CB -0.724 18.070 19.000 -0.344 0.000 0.822 385 A HN 0.193 nan 8.150 nan 0.000 0.444 386 F N 0.036 119.911 119.950 -0.126 0.000 2.661 386 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 386 F C 2.331 178.066 175.800 -0.109 0.000 1.137 386 F CA 1.037 58.953 58.000 -0.140 0.000 1.454 386 F CB 0.003 38.864 39.000 -0.232 0.000 1.103 386 F HN 0.345 nan 8.300 nan 0.000 0.577 387 E N -0.176 120.056 120.200 0.054 0.000 2.075 387 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 387 E C 2.026 178.624 176.600 -0.003 0.000 0.969 387 E CA 0.486 56.899 56.400 0.023 0.000 0.815 387 E CB 0.006 29.710 29.700 0.007 0.000 0.776 387 E HN 0.221 nan 8.360 nan 0.000 0.457 388 K N 0.795 121.176 120.400 -0.033 0.000 1.991 388 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 388 K C 0.784 177.359 176.600 -0.042 0.000 1.049 388 K CA 1.237 57.497 56.287 -0.045 0.000 0.932 388 K CB 0.203 32.661 32.500 -0.070 0.000 0.717 388 K HN -0.108 nan 8.250 nan 0.000 0.441 389 N N -0.540 118.122 118.700 -0.062 0.000 2.727 389 N HA 0.242 4.982 4.740 -0.000 0.000 0.252 389 N C -2.544 172.953 175.510 -0.022 0.000 1.283 389 N CA -1.845 51.178 53.050 -0.044 0.000 0.782 389 N CB 1.385 39.840 38.487 -0.053 0.000 1.199 389 N HN -0.112 nan 8.380 nan 0.000 0.520 390 P HA -0.125 nan 4.420 nan 0.000 0.220 390 P C -0.020 177.349 177.300 0.116 0.000 1.144 390 P CA 1.240 64.408 63.100 0.114 0.000 0.808 390 P CB 0.252 31.988 31.700 0.061 0.000 0.763 391 N N -1.031 117.702 118.700 0.054 0.000 2.389 391 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 391 N C 0.252 175.778 175.510 0.027 0.000 1.191 391 N CA -0.352 52.725 53.050 0.045 0.000 0.885 391 N CB -0.033 38.467 38.487 0.022 0.000 1.162 391 N HN 0.248 nan 8.380 nan 0.000 0.512 392 I N 1.595 122.171 120.570 0.009 0.000 2.648 392 I HA -0.111 4.059 4.170 -0.000 0.000 0.284 392 I C 1.578 177.698 176.117 0.004 0.000 1.153 392 I CA 0.111 61.387 61.300 -0.040 0.000 1.426 392 I CB 0.801 38.705 38.000 -0.160 0.000 1.381 392 I HN 0.183 nan 8.210 nan 0.000 0.571 393 S N 5.665 121.363 115.700 -0.003 0.000 2.381 393 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 393 S C 0.794 175.402 174.600 0.014 0.000 1.052 393 S CA 1.211 59.412 58.200 0.001 0.000 1.068 393 S CB -0.359 62.832 63.200 -0.014 0.000 0.918 393 S HN 0.850 nan 8.310 nan 0.000 0.448 394 N N -1.041 117.665 118.700 0.010 0.000 2.636 394 N HA 0.158 4.898 4.740 -0.000 0.000 0.261 394 N C -0.128 175.414 175.510 0.053 0.000 1.195 394 N CA -0.444 52.635 53.050 0.048 0.000 0.902 394 N CB 1.475 39.943 38.487 -0.032 0.000 1.627 394 N HN 0.119 nan 8.380 nan 0.000 0.491 395 L N 3.152 124.459 121.223 0.140 0.000 2.187 395 L HA 0.061 4.401 4.340 -0.000 0.000 0.213 395 L C 2.079 179.100 176.870 0.251 0.000 1.100 395 L CA 1.815 56.738 54.840 0.138 0.000 0.765 395 L CB -0.316 41.962 42.059 0.365 0.000 0.904 395 L HN 0.684 nan 8.230 nan 0.000 0.437 396 M N -2.539 117.220 119.600 0.266 0.000 2.296 396 M HA -0.226 4.254 4.480 -0.000 0.000 0.265 396 M C 2.345 178.903 176.300 0.431 0.000 1.064 396 M CA 1.202 56.733 55.300 0.385 0.000 1.109 396 M CB -0.790 32.042 32.600 0.387 0.000 1.396 396 M HN 0.344 nan 8.290 nan 0.000 0.430 397 C N 0.779 120.259 119.300 0.300 0.000 2.413 397 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 397 C C 3.056 178.117 174.990 0.119 0.000 1.248 397 C CA 1.229 60.391 59.018 0.241 0.000 1.742 397 C CB -1.246 26.572 27.740 0.130 0.000 2.017 397 C HN 0.660 nan 8.230 nan 0.000 0.481 398 A N -0.927 121.920 122.820 0.044 0.000 2.076 398 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 398 A C 1.252 178.658 177.584 -0.298 0.000 1.160 398 A CA 1.366 53.302 52.037 -0.167 0.000 0.653 398 A CB -0.579 18.242 19.000 -0.298 0.000 0.801 398 A HN 0.636 nan 8.150 nan 0.000 0.455 399 F N -0.367 119.622 119.950 0.066 0.000 2.850 399 F HA 0.157 4.684 4.527 -0.000 0.000 0.306 399 F C 1.885 177.720 175.800 0.058 0.000 1.162 399 F CA 0.021 58.072 58.000 0.085 0.000 1.327 399 F CB -0.026 39.055 39.000 0.135 0.000 0.953 399 F HN 0.455 nan 8.300 nan 0.000 0.507 400 Q N -0.813 119.065 119.800 0.131 0.000 2.135 400 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 400 Q C 1.360 177.364 176.000 0.007 0.000 0.981 400 Q CA 2.339 58.159 55.803 0.029 0.000 0.856 400 Q CB -0.741 27.982 28.738 -0.023 0.000 0.902 400 Q HN 0.293 nan 8.270 nan 0.000 0.425 401 T N 0.960 115.529 114.554 0.024 0.000 2.674 401 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 401 T C 1.396 176.112 174.700 0.027 0.000 1.039 401 T CA 1.618 63.725 62.100 0.011 0.000 1.150 401 T CB -0.206 68.664 68.868 0.004 0.000 0.864 401 T HN 0.399 nan 8.240 nan 0.000 0.427 402 E N 0.995 121.244 120.200 0.082 0.000 2.051 402 E HA -0.033 4.316 4.350 -0.000 0.000 0.192 402 E C 2.137 178.763 176.600 0.043 0.000 0.991 402 E CA 0.855 57.291 56.400 0.060 0.000 0.799 402 E CB -0.488 29.312 29.700 0.168 0.000 0.748 402 E HN 0.494 nan 8.360 nan 0.000 0.449 403 I N 0.517 121.137 120.570 0.085 0.000 2.226 403 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 403 I C 2.300 178.420 176.117 0.005 0.000 1.100 403 I CA 1.214 62.548 61.300 0.056 0.000 1.374 403 I CB -0.307 37.735 38.000 0.069 0.000 1.057 403 I HN 0.050 nan 8.210 nan 0.000 0.413 404 R N 0.956 121.439 120.500 -0.028 0.000 2.073 404 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 404 R C 2.536 178.824 176.300 -0.021 0.000 1.134 404 R CA 1.499 57.571 56.100 -0.046 0.000 0.952 404 R CB -0.573 29.693 30.300 -0.057 0.000 0.850 404 R HN 0.362 nan 8.270 nan 0.000 0.433 405 A N 0.538 123.349 122.820 -0.015 0.000 1.917 405 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 405 A C 2.166 179.747 177.584 -0.005 0.000 1.182 405 A CA 1.972 54.001 52.037 -0.014 0.000 0.633 405 A CB -0.791 18.196 19.000 -0.022 0.000 0.819 405 A HN 0.503 nan 8.150 nan 0.000 0.448 406 G N -1.770 107.031 108.800 0.002 0.000 3.159 406 G HA2 0.279 4.239 3.960 -0.000 0.000 0.232 406 G HA3 0.279 4.239 3.960 -0.000 0.000 0.232 406 G C 1.120 176.059 174.900 0.066 0.000 1.116 406 G CA 0.544 45.654 45.100 0.016 0.000 0.767 406 G HN 0.333 nan 8.290 nan 0.000 0.547 407 L N 0.850 122.115 121.223 0.069 0.000 2.013 407 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 407 L C 2.695 179.618 176.870 0.089 0.000 1.073 407 L CA 2.192 57.092 54.840 0.100 0.000 0.753 407 L CB -0.444 41.637 42.059 0.035 0.000 0.890 407 L HN 0.270 nan 8.230 nan 0.000 0.432 408 Q N -0.462 119.367 119.800 0.048 0.000 2.084 408 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 408 Q C 2.062 178.099 176.000 0.061 0.000 0.978 408 Q CA 1.845 57.670 55.803 0.037 0.000 0.844 408 Q CB -0.347 28.402 28.738 0.018 0.000 0.898 408 Q HN 0.536 nan 8.270 nan 0.000 0.426 409 N N -0.895 117.845 118.700 0.067 0.000 2.120 409 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 409 N C 1.306 176.892 175.510 0.128 0.000 1.024 409 N CA 1.155 54.247 53.050 0.069 0.000 0.852 409 N CB -0.540 37.974 38.487 0.044 0.000 1.003 409 N HN 0.300 nan 8.380 nan 0.000 0.424 410 Y N 1.985 122.277 120.300 -0.014 0.000 2.145 410 Y HA -0.082 4.467 4.550 -0.000 0.000 0.286 410 Y C 2.106 178.001 175.900 -0.010 0.000 1.145 410 Y CA 1.456 59.547 58.100 -0.015 0.000 1.148 410 Y CB -0.368 38.083 38.460 -0.015 0.000 0.981 410 Y HN 0.011 nan 8.280 nan 0.000 0.507 411 R N -0.217 120.365 120.500 0.138 0.000 2.081 411 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 411 R C 1.819 178.142 176.300 0.038 0.000 1.131 411 R CA 1.532 57.645 56.100 0.020 0.000 0.960 411 R CB -0.294 29.999 30.300 -0.012 0.000 0.856 411 R HN 0.310 nan 8.270 nan 0.000 0.436 412 D N 0.321 120.750 120.400 0.048 0.000 2.117 412 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 412 D C 1.745 178.058 176.300 0.021 0.000 0.982 412 D CA 1.061 55.076 54.000 0.025 0.000 0.828 412 D CB -0.120 40.693 40.800 0.021 0.000 0.967 412 D HN 0.034 nan 8.370 nan 0.000 0.464 413 M N 0.958 120.592 119.600 0.056 0.000 2.086 413 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 413 M C 2.137 178.464 176.300 0.046 0.000 1.067 413 M CA 1.199 56.525 55.300 0.044 0.000 1.116 413 M CB -0.577 32.066 32.600 0.072 0.000 1.348 413 M HN 0.003 nan 8.290 nan 0.000 0.407 414 V N -0.377 119.594 119.914 0.095 0.000 2.626 414 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 414 V C 2.147 178.251 176.094 0.016 0.000 1.067 414 V CA 1.656 63.996 62.300 0.066 0.000 1.081 414 V CB -1.685 30.192 31.823 0.090 0.000 0.686 414 V HN 0.471 nan 8.190 nan 0.000 0.468 415 A N 0.760 123.583 122.820 0.004 0.000 1.877 415 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 415 A C 2.196 179.761 177.584 -0.031 0.000 1.186 415 A CA 2.158 54.186 52.037 -0.014 0.000 0.620 415 A CB -0.725 18.267 19.000 -0.014 0.000 0.822 415 A HN 0.720 nan 8.150 nan 0.000 0.443 416 L N -0.222 120.968 121.223 -0.053 0.000 2.056 416 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 416 L C 2.224 179.032 176.870 -0.103 0.000 1.078 416 L CA 1.682 56.455 54.840 -0.112 0.000 0.749 416 L CB -0.275 41.666 42.059 -0.196 0.000 0.901 416 L HN 0.421 nan 8.230 nan 0.000 0.433 417 I N -0.734 119.798 120.570 -0.063 0.000 2.286 417 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 417 I C 2.195 178.301 176.117 -0.019 0.000 1.115 417 I CA 1.596 62.875 61.300 -0.035 0.000 1.392 417 I CB -0.739 37.261 38.000 0.000 0.000 1.065 417 I HN 0.319 nan 8.210 nan 0.000 0.418 418 T N 0.260 114.806 114.554 -0.014 0.000 2.737 418 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 418 T C 2.069 176.762 174.700 -0.012 0.000 1.038 418 T CA 1.878 63.973 62.100 -0.009 0.000 1.144 418 T CB -0.280 68.584 68.868 -0.007 0.000 0.866 418 T HN 0.499 nan 8.240 nan 0.000 0.434 419 S N 1.066 116.756 115.700 -0.017 0.000 2.414 419 S HA 0.091 4.561 4.470 -0.000 0.000 0.227 419 S C 1.834 176.433 174.600 -0.003 0.000 1.022 419 S CA 0.399 58.593 58.200 -0.011 0.000 0.958 419 S CB -0.065 63.129 63.200 -0.011 0.000 0.797 419 S HN 0.243 nan 8.310 nan 0.000 0.493 420 K N 0.505 120.899 120.400 -0.010 0.000 2.335 420 K HA 0.429 4.749 4.320 -0.000 0.000 0.195 420 K C 0.459 177.077 176.600 0.029 0.000 1.058 420 K CA 0.127 56.425 56.287 0.018 0.000 0.988 420 K CB 0.056 32.567 32.500 0.017 0.000 0.880 420 K HN 0.381 nan 8.250 nan 0.000 0.513 421 L N 0.994 122.223 121.223 0.010 0.000 2.352 421 L HA 0.288 4.628 4.340 -0.000 0.000 0.269 421 L C 0.429 177.302 176.870 0.005 0.000 1.034 421 L CA -0.459 54.391 54.840 0.016 0.000 0.806 421 L CB 1.398 43.466 42.059 0.014 0.000 1.244 421 L HN -0.054 nan 8.230 nan 0.000 0.447 422 E N 1.444 121.645 120.200 0.002 0.000 2.364 422 E HA 0.186 4.536 4.350 -0.000 0.000 0.270 422 E C -1.094 175.498 176.600 -0.013 0.000 1.398 422 E CA -0.214 56.181 56.400 -0.008 0.000 1.721 422 E CB 0.440 30.134 29.700 -0.009 0.000 1.525 422 E HN 0.370 nan 8.360 nan 0.000 0.446 423 V N -2.640 117.268 119.914 -0.009 0.000 2.789 423 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 423 V C -0.135 175.959 176.094 -0.000 0.000 1.073 423 V CA -0.995 61.302 62.300 -0.005 0.000 0.921 423 V CB 2.194 34.018 31.823 0.002 0.000 1.009 423 V HN -0.029 nan 8.190 nan 0.000 0.426 424 S N 4.403 120.104 115.700 0.002 0.000 2.489 424 S HA 0.667 5.137 4.470 -0.000 0.000 0.277 424 S C 0.133 174.768 174.600 0.059 0.000 1.230 424 S CA -0.387 57.822 58.200 0.014 0.000 1.053 424 S CB 0.665 63.855 63.200 -0.017 0.000 0.955 424 S HN 1.066 nan 8.310 nan 0.000 0.488 425 I N 0.725 121.335 120.570 0.067 0.000 2.905 425 I HA 0.387 4.557 4.170 -0.000 0.000 0.297 425 I C -2.736 173.434 176.117 0.090 0.000 1.358 425 I CA -2.470 58.877 61.300 0.077 0.000 0.975 425 I CB 0.980 39.019 38.000 0.065 0.000 1.857 425 I HN 0.282 nan 8.210 nan 0.000 0.612 426 P HA -0.172 nan 4.420 nan 0.000 0.212 426 P C 1.888 179.225 177.300 0.062 0.000 1.178 426 P CA 1.303 64.475 63.100 0.119 0.000 0.915 426 P CB 0.314 32.101 31.700 0.144 0.000 0.788 427 V N -0.838 119.103 119.914 0.044 0.000 2.379 427 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 427 V C 2.504 178.620 176.094 0.037 0.000 1.044 427 V CA 1.415 63.725 62.300 0.017 0.000 1.036 427 V CB -1.181 30.635 31.823 -0.012 0.000 0.664 427 V HN 0.074 nan 8.190 nan 0.000 0.453 428 L N -0.146 121.111 121.223 0.056 0.000 2.131 428 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 428 L C 2.692 179.655 176.870 0.156 0.000 1.092 428 L CA 1.858 56.768 54.840 0.117 0.000 0.759 428 L CB -0.428 41.697 42.059 0.109 0.000 0.903 428 L HN 0.439 nan 8.230 nan 0.000 0.435 429 S N -0.464 115.288 115.700 0.087 0.000 2.345 429 S HA -0.131 4.338 4.470 -0.000 0.000 0.219 429 S C 2.154 176.768 174.600 0.024 0.000 1.031 429 S CA 1.103 59.331 58.200 0.046 0.000 0.984 429 S CB -0.070 63.156 63.200 0.042 0.000 0.874 429 S HN 0.432 nan 8.310 nan 0.000 0.451 430 A N 0.957 123.797 122.820 0.034 0.000 1.940 430 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 430 A C 2.398 180.015 177.584 0.055 0.000 1.176 430 A CA 2.266 54.322 52.037 0.032 0.000 0.631 430 A CB -1.206 17.805 19.000 0.018 0.000 0.814 430 A HN 0.591 nan 8.150 nan 0.000 0.446 431 S N -0.621 115.118 115.700 0.065 0.000 2.368 431 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 431 S C 1.833 176.494 174.600 0.102 0.000 1.030 431 S CA 1.429 59.696 58.200 0.111 0.000 0.999 431 S CB -0.421 62.863 63.200 0.140 0.000 0.844 431 S HN 0.503 nan 8.310 nan 0.000 0.459 432 L N 2.766 123.953 121.223 -0.061 0.000 2.083 432 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 432 L C 1.716 178.518 176.870 -0.112 0.000 1.083 432 L CA 1.607 56.256 54.840 -0.317 0.000 0.752 432 L CB -0.730 40.962 42.059 -0.611 0.000 0.899 432 L HN 0.188 nan 8.230 nan 0.000 0.433 433 N N -1.373 117.308 118.700 -0.031 0.000 2.188 433 N HA -0.250 4.490 4.740 -0.000 0.000 0.184 433 N C 1.842 177.389 175.510 0.061 0.000 1.018 433 N CA 1.570 54.626 53.050 0.010 0.000 0.858 433 N CB -0.420 38.081 38.487 0.023 0.000 0.989 433 N HN 0.478 nan 8.380 nan 0.000 0.426 434 Y N 2.362 122.655 120.300 -0.012 0.000 2.145 434 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 434 Y C 2.326 178.236 175.900 0.016 0.000 1.145 434 Y CA 1.215 59.315 58.100 0.000 0.000 1.148 434 Y CB -0.475 37.985 38.460 -0.000 0.000 0.981 434 Y HN -0.236 nan 8.280 nan 0.000 0.507 435 V N 0.230 120.187 119.914 0.071 0.000 2.233 435 V HA -0.386 3.734 4.120 -0.000 0.000 0.247 435 V C 2.605 178.744 176.094 0.074 0.000 1.050 435 V CA 2.831 65.180 62.300 0.082 0.000 1.010 435 V CB -1.600 30.327 31.823 0.174 0.000 0.637 435 V HN 0.694 nan 8.190 nan 0.000 0.444 436 T N -0.521 114.051 114.554 0.030 0.000 2.684 436 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 436 T C 1.942 176.652 174.700 0.017 0.000 1.036 436 T CA 1.796 63.918 62.100 0.037 0.000 1.148 436 T CB -0.681 68.186 68.868 -0.001 0.000 0.863 436 T HN 0.498 nan 8.240 nan 0.000 0.436 437 A N 1.943 124.744 122.820 -0.032 0.000 1.902 437 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 437 A C 2.466 179.968 177.584 -0.137 0.000 1.181 437 A CA 1.846 53.855 52.037 -0.046 0.000 0.623 437 A CB -0.737 18.256 19.000 -0.012 0.000 0.818 437 A HN 0.436 nan 8.150 nan 0.000 0.443 438 M N -1.587 117.826 119.600 -0.312 0.000 2.460 438 M HA 0.052 4.532 4.480 -0.000 0.000 0.263 438 M C 0.699 176.739 176.300 -0.434 0.000 1.071 438 M CA 0.896 55.915 55.300 -0.468 0.000 1.096 438 M CB -1.166 30.926 32.600 -0.847 0.000 1.408 438 M HN 0.411 nan 8.290 nan 0.000 0.463 439 F N -0.400 119.472 119.950 -0.130 0.000 2.641 439 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 439 F C 0.539 176.301 175.800 -0.064 0.000 1.098 439 F CA -0.100 57.852 58.000 -0.079 0.000 1.318 439 F CB -0.042 38.922 39.000 -0.059 0.000 1.035 439 F HN -0.182 nan 8.300 nan 0.000 0.551 440 T N 1.911 116.496 114.554 0.052 0.000 2.753 440 T HA 0.201 4.551 4.350 -0.000 0.000 0.297 440 T C -1.481 173.207 174.700 -0.021 0.000 0.981 440 T CA -1.085 61.025 62.100 0.017 0.000 0.956 440 T CB 1.566 70.432 68.868 -0.003 0.000 0.936 440 T HN -0.090 nan 8.240 nan 0.000 0.463 441 P HA 0.004 nan 4.420 nan 0.000 0.215 441 P C 0.334 177.604 177.300 -0.050 0.000 1.157 441 P CA 0.831 63.915 63.100 -0.026 0.000 0.863 441 P CB 0.245 31.938 31.700 -0.012 0.000 0.787 442 T N 0.807 115.329 114.554 -0.053 0.000 2.791 442 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 442 T C -0.361 174.273 174.700 -0.110 0.000 0.999 442 T CA -0.448 61.605 62.100 -0.078 0.000 0.952 442 T CB 0.534 69.367 68.868 -0.058 0.000 0.938 442 T HN -0.163 nan 8.240 nan 0.000 0.444 443 L N 4.202 125.310 121.223 -0.193 0.000 2.264 443 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 443 L C 1.385 178.059 176.870 -0.327 0.000 1.039 443 L CA -0.660 53.986 54.840 -0.322 0.000 0.829 443 L CB 1.128 42.831 42.059 -0.594 0.000 1.211 443 L HN 0.563 nan 8.230 nan 0.000 0.427 444 K N 2.070 122.373 120.400 -0.163 0.000 2.103 444 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 444 K C 1.763 178.334 176.600 -0.048 0.000 1.048 444 K CA 1.900 58.139 56.287 -0.081 0.000 0.930 444 K CB -0.156 32.339 32.500 -0.009 0.000 0.716 444 K HN 0.678 nan 8.250 nan 0.000 0.444 445 Y N -1.469 118.820 120.300 -0.019 0.000 2.384 445 Y HA -0.022 4.528 4.550 -0.000 0.000 0.289 445 Y C 1.856 177.745 175.900 -0.018 0.000 1.152 445 Y CA 1.027 59.117 58.100 -0.018 0.000 1.258 445 Y CB -1.195 37.257 38.460 -0.013 0.000 0.979 445 Y HN -0.047 nan 8.280 nan 0.000 0.549 446 G N 0.202 108.831 108.800 -0.285 0.000 2.448 446 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 446 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 446 G C 1.394 176.250 174.900 -0.075 0.000 1.135 446 G CA 0.570 45.565 45.100 -0.175 0.000 0.784 446 G HN 0.550 nan 8.290 nan 0.000 0.543 447 Q N -0.612 119.138 119.800 -0.083 0.000 2.049 447 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 447 Q C 2.452 178.415 176.000 -0.063 0.000 0.971 447 Q CA 0.781 56.538 55.803 -0.077 0.000 0.833 447 Q CB -0.207 28.484 28.738 -0.079 0.000 0.896 447 Q HN 0.414 nan 8.270 nan 0.000 0.434 448 L N 0.430 121.642 121.223 -0.018 0.000 1.988 448 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 448 L C 2.242 179.113 176.870 0.002 0.000 1.071 448 L CA 1.265 56.099 54.840 -0.009 0.000 0.744 448 L CB -0.375 41.698 42.059 0.023 0.000 0.893 448 L HN -0.017 nan 8.230 nan 0.000 0.433 449 V N -1.385 118.560 119.914 0.051 0.000 2.392 449 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 449 V C 2.693 178.807 176.094 0.033 0.000 1.059 449 V CA 1.850 64.187 62.300 0.062 0.000 1.051 449 V CB -0.917 30.974 31.823 0.113 0.000 0.658 449 V HN 0.527 nan 8.190 nan 0.000 0.455 450 S N -0.363 115.348 115.700 0.019 0.000 2.359 450 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 450 S C 1.886 176.498 174.600 0.020 0.000 1.035 450 S CA 1.767 59.981 58.200 0.025 0.000 1.018 450 S CB -0.303 62.906 63.200 0.015 0.000 0.876 450 S HN 0.515 nan 8.310 nan 0.000 0.448 451 L N 0.833 122.018 121.223 -0.064 0.000 2.027 451 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 451 L C 2.782 179.614 176.870 -0.064 0.000 1.074 451 L CA 1.444 56.247 54.840 -0.061 0.000 0.745 451 L CB -0.764 41.241 42.059 -0.090 0.000 0.898 451 L HN 0.374 nan 8.230 nan 0.000 0.433 452 Q N -0.129 119.611 119.800 -0.101 0.000 2.096 452 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 452 Q C 2.340 178.205 176.000 -0.224 0.000 0.993 452 Q CA 1.751 57.477 55.803 -0.128 0.000 0.862 452 Q CB -0.211 28.541 28.738 0.025 0.000 0.915 452 Q HN 0.405 nan 8.270 nan 0.000 0.416 453 R N 0.285 120.672 120.500 -0.188 0.000 2.159 453 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 453 R C 1.753 177.791 176.300 -0.436 0.000 1.131 453 R CA 1.453 57.300 56.100 -0.422 0.000 0.982 453 R CB -0.201 30.027 30.300 -0.119 0.000 0.868 453 R HN 0.338 nan 8.270 nan 0.000 0.453 454 D N 0.117 120.435 120.400 -0.136 0.000 2.123 454 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 454 D C 1.810 178.034 176.300 -0.128 0.000 0.976 454 D CA 0.689 54.712 54.000 0.039 0.000 0.831 454 D CB 0.194 41.267 40.800 0.455 0.000 0.974 454 D HN -0.109 nan 8.370 nan 0.000 0.469 455 V N 0.413 120.059 119.914 -0.447 0.000 2.250 455 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 455 V C 2.344 178.279 176.094 -0.265 0.000 1.060 455 V CA 2.317 64.174 62.300 -0.738 0.000 1.030 455 V CB -0.939 30.340 31.823 -0.907 0.000 0.643 455 V HN 0.424 nan 8.190 nan 0.000 0.445 456 F N 0.619 120.483 119.950 -0.143 0.000 2.437 456 F HA 0.439 4.966 4.527 -0.000 0.000 0.288 456 F C 2.036 177.807 175.800 -0.049 0.000 1.085 456 F CA 0.933 58.891 58.000 -0.070 0.000 1.430 456 F CB -1.033 37.935 39.000 -0.053 0.000 1.120 456 F HN 0.010 nan 8.300 nan 0.000 0.556 457 G N -0.260 108.211 108.800 -0.548 0.000 2.986 457 G HA2 0.105 4.065 3.960 -0.000 0.000 0.213 457 G HA3 0.105 4.065 3.960 -0.000 0.000 0.213 457 G C 0.562 175.126 174.900 -0.560 0.000 1.156 457 G CA -0.256 44.570 45.100 -0.457 0.000 0.763 457 G HN 0.176 nan 8.290 nan 0.000 0.547 458 R N 0.223 120.534 120.500 -0.314 0.000 3.627 458 R HA -0.177 4.163 4.340 -0.000 0.000 0.281 458 R C 0.418 176.608 176.300 -0.184 0.000 1.140 458 R CA 0.970 56.985 56.100 -0.141 0.000 0.761 458 R CB -2.730 27.524 30.300 -0.076 0.000 1.181 458 R HN 0.528 nan 8.270 nan 0.000 0.472 459 H N 0.233 119.273 119.070 -0.050 0.000 2.524 459 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 459 H C 1.767 177.088 175.328 -0.011 0.000 1.016 459 H CA 1.507 57.535 56.048 -0.033 0.000 1.270 459 H CB 0.207 29.936 29.762 -0.055 0.000 1.394 459 H HN 0.680 nan 8.280 nan 0.000 0.568 460 G N 0.622 109.484 108.800 0.104 0.000 2.829 460 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.628 460 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.628 460 G C -1.038 173.903 174.900 0.069 0.000 1.412 460 G CA -0.161 44.929 45.100 -0.017 0.000 0.864 460 G HN 0.519 nan 8.290 nan 0.000 0.544 461 Y N -2.372 117.971 120.300 0.072 0.000 2.544 461 Y HA 0.776 5.326 4.550 -0.000 0.000 0.342 461 Y C -0.128 175.792 175.900 0.034 0.000 1.062 461 Y CA -1.356 56.773 58.100 0.049 0.000 1.023 461 Y CB 0.869 39.362 38.460 0.055 0.000 1.308 461 Y HN 0.729 nan 8.280 nan 0.000 0.457 462 E N 2.846 123.154 120.200 0.180 0.000 2.373 462 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 462 E C -0.661 176.057 176.600 0.197 0.000 1.073 462 E CA -0.863 55.603 56.400 0.110 0.000 0.894 462 E CB 1.089 30.829 29.700 0.067 0.000 1.008 462 E HN 0.490 nan 8.360 nan 0.000 0.420 463 R N 0.677 121.253 120.500 0.128 0.000 2.778 463 R HA 0.189 4.528 4.340 -0.000 0.000 0.277 463 R C 0.857 177.197 176.300 0.067 0.000 0.977 463 R CA -0.279 55.900 56.100 0.131 0.000 0.950 463 R CB 1.783 32.154 30.300 0.118 0.000 1.165 463 R HN 0.459 nan 8.270 nan 0.000 0.474 464 V N -1.435 118.510 119.914 0.051 0.000 3.129 464 V HA -0.038 4.082 4.120 -0.000 0.000 0.259 464 V C 0.971 177.078 176.094 0.021 0.000 1.116 464 V CA 1.790 64.106 62.300 0.026 0.000 1.127 464 V CB -0.387 31.444 31.823 0.013 0.000 0.742 464 V HN 0.866 nan 8.190 nan 0.000 0.474 465 D N -0.755 119.662 120.400 0.028 0.000 2.422 465 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 465 D C 1.512 177.823 176.300 0.019 0.000 1.047 465 D CA 0.207 54.219 54.000 0.021 0.000 0.885 465 D CB 0.190 41.004 40.800 0.022 0.000 1.035 465 D HN 0.442 nan 8.370 nan 0.000 0.502 466 K N -0.519 119.895 120.400 0.024 0.000 3.908 466 K HA 0.315 4.635 4.320 -0.000 0.000 0.232 466 K C -0.428 176.178 176.600 0.009 0.000 1.059 466 K CA -0.532 55.764 56.287 0.014 0.000 1.818 466 K CB 0.268 32.776 32.500 0.013 0.000 2.817 466 K HN -0.028 nan 8.250 nan 0.000 0.754 467 D N -1.677 118.725 120.400 0.003 0.000 2.683 467 D HA 0.300 4.940 4.640 -0.000 0.000 0.246 467 D C -0.748 175.546 176.300 -0.010 0.000 1.238 467 D CA 0.782 54.781 54.000 -0.002 0.000 0.759 467 D CB 1.743 42.541 40.800 -0.004 0.000 1.349 467 D HN 0.610 nan 8.370 nan 0.000 0.426 468 G N 1.703 110.495 108.800 -0.013 0.000 2.855 468 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.352 468 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.352 468 G C -0.537 174.339 174.900 -0.041 0.000 1.415 468 G CA -0.444 44.641 45.100 -0.024 0.000 0.871 468 G HN 0.603 nan 8.290 nan 0.000 0.543 469 R N 0.237 120.699 120.500 -0.063 0.000 2.536 469 R HA 0.577 4.917 4.340 -0.000 0.000 0.279 469 R C 0.125 176.310 176.300 -0.193 0.000 1.001 469 R CA -0.498 55.530 56.100 -0.120 0.000 1.027 469 R CB 1.703 31.944 30.300 -0.098 0.000 1.096 469 R HN 0.758 nan 8.270 nan 0.000 0.502 470 E N 0.424 120.387 120.200 -0.395 0.000 2.288 470 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 470 E C -1.581 174.618 176.600 -0.669 0.000 0.885 470 E CA -0.484 55.647 56.400 -0.449 0.000 0.767 470 E CB 2.134 31.600 29.700 -0.391 0.000 1.220 470 E HN 0.383 nan 8.360 nan 0.000 0.427 471 S N 3.917 119.441 115.700 -0.293 0.000 2.647 471 S HA 0.412 4.882 4.470 -0.000 0.000 0.300 471 S C -1.326 173.324 174.600 0.083 0.000 1.129 471 S CA -0.642 57.503 58.200 -0.093 0.000 1.029 471 S CB 0.361 63.542 63.200 -0.031 0.000 1.007 471 S HN 0.482 nan 8.310 nan 0.000 0.484 472 F N 3.597 123.580 119.950 0.056 0.000 2.389 472 F HA 0.416 4.943 4.527 -0.000 0.000 0.337 472 F C 0.692 176.288 175.800 -0.341 0.000 1.112 472 F CA -0.030 57.837 58.000 -0.223 0.000 1.192 472 F CB 0.904 39.580 39.000 -0.540 0.000 1.185 472 F HN 0.439 nan 8.300 nan 0.000 0.552 473 Q N 5.325 124.747 119.800 -0.630 0.000 2.377 473 Q HA 0.094 4.434 4.340 -0.000 0.000 0.249 473 Q C -1.462 174.369 176.000 -0.281 0.000 1.005 473 Q CA -0.005 55.590 55.803 -0.347 0.000 0.912 473 Q CB 0.481 28.997 28.738 -0.369 0.000 1.223 473 Q HN 0.565 nan 8.270 nan 0.000 0.459 474 W N 4.112 125.492 121.300 0.132 0.000 2.438 474 W HA 0.396 5.056 4.660 -0.000 0.000 0.324 474 W C -1.324 175.254 176.519 0.099 0.000 1.119 474 W CA -1.535 55.918 57.345 0.180 0.000 1.221 474 W CB 0.239 29.811 29.460 0.186 0.000 1.253 474 W HN 0.405 nan 8.180 nan 0.000 0.555 475 P HA 0.115 nan 4.420 nan 0.000 0.272 475 P C -0.689 176.724 177.300 0.190 0.000 1.223 475 P CA -0.230 62.997 63.100 0.212 0.000 0.784 475 P CB 0.942 32.753 31.700 0.185 0.000 0.923 476 E N 0.582 120.858 120.200 0.125 0.000 2.413 476 E HA 0.058 4.407 4.350 -0.000 0.000 0.263 476 E C 0.342 176.992 176.600 0.083 0.000 1.015 476 E CA 0.007 56.465 56.400 0.096 0.000 0.916 476 E CB 0.360 30.101 29.700 0.068 0.000 0.947 476 E HN 0.392 nan 8.360 nan 0.000 0.440 477 L N 2.174 123.437 121.223 0.067 0.000 2.906 477 L HA 0.172 4.511 4.340 -0.000 0.000 0.255 477 L C 0.372 177.260 176.870 0.030 0.000 1.166 477 L CA 0.164 55.032 54.840 0.047 0.000 0.977 477 L CB 0.220 42.300 42.059 0.036 0.000 1.313 477 L HN 0.454 nan 8.230 nan 0.000 0.549 478 Q N 0.000 119.819 119.800 0.031 0.000 2.315 478 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 478 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 478 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 478 Q HN 0.000 nan 8.270 nan 0.000 0.481