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 1ped_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.444 176.300 0.240 0.000 1.140 1 M CA 0.000 55.434 55.300 0.223 0.000 0.988 1 M CB 0.000 32.790 32.600 0.317 0.000 1.302 2 K N 0.520 121.090 120.400 0.284 0.000 2.185 2 K HA 0.808 5.128 4.320 0.001 0.000 0.271 2 K C -0.149 176.769 176.600 0.530 0.000 1.013 2 K CA -0.330 56.183 56.287 0.376 0.000 0.943 2 K CB 1.666 34.372 32.500 0.344 0.000 0.998 2 K HN 0.862 nan 8.250 nan 0.000 0.468 3 G N 1.726 110.864 108.800 0.563 0.000 2.752 3 G HA2 0.294 4.255 3.960 0.001 0.000 0.298 3 G HA3 0.294 4.255 3.960 0.001 0.000 0.298 3 G C -1.951 173.042 174.900 0.155 0.000 1.434 3 G CA -0.734 44.624 45.100 0.429 0.000 1.004 3 G HN 0.395 nan 8.290 nan 0.000 0.560 4 F N 2.620 122.291 119.950 -0.464 0.000 2.444 4 F HA 0.664 5.192 4.527 0.001 0.000 0.360 4 F C 0.520 176.137 175.800 -0.306 0.000 1.106 4 F CA -0.001 57.489 58.000 -0.849 0.000 1.170 4 F CB 0.797 38.988 39.000 -1.347 0.000 1.113 4 F HN 0.700 nan 8.300 nan 0.000 0.521 5 A N 6.511 128.959 122.820 -0.620 0.000 2.437 5 A HA 0.638 4.959 4.320 0.001 0.000 0.292 5 A C -0.972 176.334 177.584 -0.463 0.000 1.173 5 A CA -1.023 50.788 52.037 -0.377 0.000 0.785 5 A CB 1.397 20.282 19.000 -0.190 0.000 1.351 5 A HN 0.750 nan 8.150 nan 0.000 0.431 6 M N 2.404 121.834 119.600 -0.283 0.000 2.201 6 M HA 0.275 4.756 4.480 0.001 0.000 0.345 6 M C -0.386 175.783 176.300 -0.218 0.000 1.352 6 M CA -0.283 54.858 55.300 -0.265 0.000 1.218 6 M CB -0.203 32.279 32.600 -0.197 0.000 1.512 6 M HN 0.718 nan 8.290 nan 0.000 0.447 7 L N 4.012 125.097 121.223 -0.230 0.000 2.017 7 L HA 0.144 4.484 4.340 0.001 0.000 0.208 7 L C 1.238 178.029 176.870 -0.132 0.000 1.073 7 L CA 0.826 55.570 54.840 -0.161 0.000 0.745 7 L CB -0.678 41.293 42.059 -0.147 0.000 0.894 7 L HN 0.835 nan 8.230 nan 0.000 0.432 8 G N -1.326 107.383 108.800 -0.151 0.000 2.548 8 G HA2 0.426 4.387 3.960 0.001 0.000 0.301 8 G HA3 0.426 4.387 3.960 0.001 0.000 0.301 8 G C -1.169 173.632 174.900 -0.165 0.000 1.349 8 G CA -0.869 44.154 45.100 -0.128 0.000 0.792 8 G HN -0.080 nan 8.290 nan 0.000 0.481 9 I N 1.815 122.304 120.570 -0.135 0.000 2.742 9 I HA -0.051 4.119 4.170 0.001 0.000 0.287 9 I C 0.985 176.990 176.117 -0.187 0.000 1.186 9 I CA 0.652 61.860 61.300 -0.153 0.000 1.417 9 I CB 0.036 37.985 38.000 -0.086 0.000 1.377 9 I HN 0.717 nan 8.210 nan 0.000 0.556 10 N N 3.816 122.302 118.700 -0.356 0.000 2.878 10 N HA -0.173 4.568 4.740 0.001 0.000 0.247 10 N C -0.500 174.838 175.510 -0.286 0.000 1.021 10 N CA 0.860 53.670 53.050 -0.400 0.000 0.873 10 N CB -0.566 37.901 38.487 -0.034 0.000 1.128 10 N HN 0.628 nan 8.380 nan 0.000 0.571 11 K N 1.068 121.293 120.400 -0.293 0.000 2.450 11 K HA 0.538 4.859 4.320 0.001 0.000 0.257 11 K C -0.388 176.062 176.600 -0.250 0.000 0.953 11 K CA -0.303 55.870 56.287 -0.189 0.000 0.844 11 K CB 1.921 34.344 32.500 -0.130 0.000 1.103 11 K HN 0.026 nan 8.250 nan 0.000 0.429 12 L N 1.429 122.526 121.223 -0.210 0.000 2.334 12 L HA 0.800 5.140 4.340 0.001 0.000 0.273 12 L C 0.307 176.951 176.870 -0.376 0.000 1.013 12 L CA -0.750 53.879 54.840 -0.353 0.000 0.816 12 L CB 2.077 44.032 42.059 -0.174 0.000 1.278 12 L HN 0.832 nan 8.230 nan 0.000 0.431 13 G N 0.519 108.877 108.800 -0.737 0.000 2.411 13 G HA2 0.296 4.257 3.960 0.001 0.000 0.295 13 G HA3 0.296 4.257 3.960 0.001 0.000 0.295 13 G C -2.434 172.173 174.900 -0.489 0.000 1.542 13 G CA -0.816 44.029 45.100 -0.424 0.000 0.814 13 G HN 0.402 nan 8.290 nan 0.000 0.557 14 W N 0.644 121.889 121.300 -0.091 0.000 2.261 14 W HA 0.637 5.298 4.660 0.001 0.000 0.323 14 W C 0.983 177.490 176.519 -0.020 0.000 1.243 14 W CA -0.111 57.240 57.345 0.011 0.000 1.210 14 W CB 1.050 30.567 29.460 0.095 0.000 1.149 14 W HN 0.578 nan 8.180 nan 0.000 0.562 15 I N -1.251 119.463 120.570 0.239 0.000 3.264 15 I HA 0.535 4.705 4.170 0.001 0.000 0.315 15 I C -0.461 175.761 176.117 0.175 0.000 1.154 15 I CA -1.401 59.987 61.300 0.146 0.000 0.962 15 I CB 2.255 40.286 38.000 0.053 0.000 1.265 15 I HN 0.089 nan 8.210 nan 0.000 0.463 16 E N 2.717 122.990 120.200 0.122 0.000 2.167 16 E HA 0.346 4.696 4.350 0.001 0.000 0.247 16 E C -1.049 175.612 176.600 0.101 0.000 0.961 16 E CA -0.359 56.113 56.400 0.120 0.000 0.797 16 E CB 1.373 31.128 29.700 0.091 0.000 1.182 16 E HN 0.429 nan 8.360 nan 0.000 0.437 17 K N 1.541 122.014 120.400 0.122 0.000 2.106 17 K HA 0.160 4.481 4.320 0.001 0.000 0.246 17 K C -0.094 176.570 176.600 0.106 0.000 0.987 17 K CA -0.624 55.724 56.287 0.102 0.000 0.904 17 K CB 0.740 33.307 32.500 0.111 0.000 1.071 17 K HN 0.185 nan 8.250 nan 0.000 0.453 18 E N 1.140 121.390 120.200 0.084 0.000 2.392 18 E HA 0.127 4.478 4.350 0.001 0.000 0.259 18 E C -0.692 175.966 176.600 0.097 0.000 1.108 18 E CA -0.280 56.165 56.400 0.075 0.000 0.916 18 E CB 0.562 30.291 29.700 0.049 0.000 0.989 18 E HN 0.328 nan 8.360 nan 0.000 0.432 19 R N 2.313 122.860 120.500 0.078 0.000 2.265 19 R HA 0.229 4.570 4.340 0.001 0.000 0.314 19 R C -1.923 174.411 176.300 0.056 0.000 1.053 19 R CA -1.970 54.175 56.100 0.075 0.000 0.931 19 R CB 0.508 30.803 30.300 -0.008 0.000 1.024 19 R HN 0.605 nan 8.270 nan 0.000 0.457 20 P HA 0.016 nan 4.420 nan 0.000 0.271 20 P C -0.727 176.631 177.300 0.095 0.000 1.216 20 P CA -0.108 63.059 63.100 0.112 0.000 0.776 20 P CB 1.010 32.837 31.700 0.211 0.000 0.881 21 V N 2.276 122.246 119.914 0.094 0.000 2.532 21 V HA 0.526 4.647 4.120 0.001 0.000 0.295 21 V C 0.677 176.878 176.094 0.179 0.000 1.041 21 V CA -0.897 61.452 62.300 0.082 0.000 0.926 21 V CB 1.353 33.200 31.823 0.040 0.000 0.992 21 V HN 0.746 nan 8.190 nan 0.000 0.457 22 A N 2.998 125.893 122.820 0.125 0.000 2.328 22 A HA 0.729 5.050 4.320 0.001 0.000 0.284 22 A C 0.679 178.335 177.584 0.121 0.000 1.160 22 A CA 0.218 52.335 52.037 0.134 0.000 0.818 22 A CB 0.436 19.449 19.000 0.021 0.000 1.087 22 A HN 1.096 nan 8.150 nan 0.000 0.504 23 G N 0.507 109.417 108.800 0.183 0.000 2.588 23 G HA2 0.374 4.335 3.960 0.001 0.000 0.278 23 G HA3 0.374 4.335 3.960 0.001 0.000 0.278 23 G C 1.013 175.957 174.900 0.072 0.000 1.307 23 G CA 0.309 45.489 45.100 0.134 0.000 1.016 23 G HN 0.722 nan 8.290 nan 0.000 0.503 24 S N -1.076 114.646 115.700 0.036 0.000 2.400 24 S HA -0.140 4.330 4.470 0.001 0.000 0.232 24 S C 1.488 175.936 174.600 -0.254 0.000 1.025 24 S CA 1.512 59.635 58.200 -0.129 0.000 0.993 24 S CB -0.315 62.760 63.200 -0.208 0.000 0.808 24 S HN 0.546 nan 8.310 nan 0.000 0.478 25 Y N 0.998 121.328 120.300 0.049 0.000 2.467 25 Y HA 0.299 4.850 4.550 0.001 0.000 0.250 25 Y C 0.282 176.205 175.900 0.038 0.000 1.155 25 Y CA -0.726 57.405 58.100 0.052 0.000 1.249 25 Y CB 0.291 38.789 38.460 0.063 0.000 1.146 25 Y HN 0.119 nan 8.280 nan 0.000 0.524 26 D N 0.300 120.773 120.400 0.122 0.000 2.437 26 D HA 0.648 5.288 4.640 0.001 0.000 0.259 26 D C -0.366 175.891 176.300 -0.071 0.000 1.118 26 D CA -0.364 53.628 54.000 -0.014 0.000 1.017 26 D CB 1.657 42.407 40.800 -0.084 0.000 1.120 26 D HN 0.046 nan 8.370 nan 0.000 0.541 27 A N 0.320 123.031 122.820 -0.183 0.000 2.486 27 A HA 0.549 4.870 4.320 0.001 0.000 0.300 27 A C -1.348 176.130 177.584 -0.177 0.000 1.048 27 A CA -0.643 51.316 52.037 -0.130 0.000 0.696 27 A CB 1.209 20.153 19.000 -0.094 0.000 1.278 27 A HN 0.343 nan 8.150 nan 0.000 0.405 28 I N 2.413 122.913 120.570 -0.117 0.000 2.339 28 I HA 0.454 4.624 4.170 0.001 0.000 0.290 28 I C -0.314 175.706 176.117 -0.162 0.000 0.994 28 I CA -0.541 60.695 61.300 -0.106 0.000 1.191 28 I CB 0.959 38.917 38.000 -0.069 0.000 1.343 28 I HN 0.313 nan 8.210 nan 0.000 0.458 29 V N 7.003 126.694 119.914 -0.371 0.000 2.628 29 V HA 0.509 4.630 4.120 0.001 0.000 0.306 29 V C 0.220 175.937 176.094 -0.628 0.000 1.045 29 V CA -0.974 61.001 62.300 -0.542 0.000 0.905 29 V CB 2.618 33.981 31.823 -0.767 0.000 0.997 29 V HN 0.668 nan 8.190 nan 0.000 0.436 30 R N 5.580 125.892 120.500 -0.314 0.000 2.294 30 R HA 0.446 4.786 4.340 0.001 0.000 0.319 30 R C -2.608 173.590 176.300 -0.170 0.000 0.984 30 R CA -1.923 54.015 56.100 -0.270 0.000 0.861 30 R CB 1.890 32.067 30.300 -0.205 0.000 1.104 30 R HN 0.478 nan 8.270 nan 0.000 0.451 31 P HA -0.003 nan 4.420 nan 0.000 0.271 31 P C -0.101 177.214 177.300 0.025 0.000 1.216 31 P CA 0.113 63.312 63.100 0.166 0.000 0.771 31 P CB 1.107 32.985 31.700 0.297 0.000 0.864 32 L N 1.706 122.963 121.223 0.057 0.000 2.388 32 L HA 0.343 4.683 4.340 0.001 0.000 0.209 32 L C 1.076 177.968 176.870 0.037 0.000 1.061 32 L CA 0.588 55.441 54.840 0.023 0.000 0.834 32 L CB 0.072 42.145 42.059 0.025 0.000 1.029 32 L HN 0.435 nan 8.230 nan 0.000 0.473 33 A N 0.038 122.895 122.820 0.061 0.000 2.517 33 A HA 0.618 4.938 4.320 0.001 0.000 0.297 33 A C -1.020 176.611 177.584 0.078 0.000 1.050 33 A CA -0.452 51.616 52.037 0.051 0.000 0.694 33 A CB 1.560 20.568 19.000 0.013 0.000 1.277 33 A HN -0.087 nan 8.150 nan 0.000 0.400 34 V N -1.034 118.939 119.914 0.098 0.000 3.141 34 V HA 1.003 5.123 4.120 0.001 0.000 0.312 34 V C -0.209 175.950 176.094 0.108 0.000 1.157 34 V CA -0.495 61.888 62.300 0.138 0.000 1.041 34 V CB 1.706 33.718 31.823 0.315 0.000 1.071 34 V HN 1.590 nan 8.190 nan 0.000 0.441 35 S N 2.322 118.105 115.700 0.139 0.000 2.614 35 S HA 0.692 5.162 4.470 0.001 0.000 0.275 35 S C -3.027 171.662 174.600 0.149 0.000 1.161 35 S CA -1.060 57.190 58.200 0.083 0.000 0.969 35 S CB 2.200 65.404 63.200 0.008 0.000 1.059 35 S HN 0.945 nan 8.310 nan 0.000 0.482 36 P HA 0.307 nan 4.420 nan 0.000 0.272 36 P C -0.549 176.775 177.300 0.040 0.000 1.223 36 P CA -0.350 62.885 63.100 0.225 0.000 0.784 36 P CB 0.665 32.419 31.700 0.091 0.000 0.923 37 C N 1.556 120.858 119.300 0.004 0.000 2.889 37 C HA 0.406 4.867 4.460 0.001 0.000 0.307 37 C C 2.287 177.254 174.990 -0.037 0.000 1.251 37 C CA 0.274 59.265 59.018 -0.045 0.000 1.593 37 C CB 0.889 28.574 27.740 -0.090 0.000 2.104 37 C HN 0.806 nan 8.230 nan 0.000 0.476 38 T N 0.708 115.201 114.554 -0.102 0.000 2.803 38 T HA -0.157 4.194 4.350 0.001 0.000 0.269 38 T C 1.602 176.049 174.700 -0.420 0.000 1.052 38 T CA 2.094 64.055 62.100 -0.231 0.000 1.136 38 T CB -0.636 68.076 68.868 -0.260 0.000 0.864 38 T HN 0.966 nan 8.240 nan 0.000 0.467 39 S N 2.092 117.623 115.700 -0.282 0.000 2.382 39 S HA -0.179 4.291 4.470 0.001 0.000 0.228 39 S C 1.713 176.324 174.600 0.018 0.000 1.027 39 S CA 1.179 59.251 58.200 -0.213 0.000 0.991 39 S CB -0.615 62.442 63.200 -0.238 0.000 0.823 39 S HN 0.467 nan 8.310 nan 0.000 0.469 40 D N 1.786 122.232 120.400 0.077 0.000 2.117 40 D HA -0.038 4.603 4.640 0.001 0.000 0.197 40 D C 2.007 178.410 176.300 0.173 0.000 0.987 40 D CA 0.991 55.071 54.000 0.134 0.000 0.829 40 D CB -0.212 40.679 40.800 0.151 0.000 0.961 40 D HN 0.348 nan 8.370 nan 0.000 0.460 41 I N 0.922 121.598 120.570 0.177 0.000 2.202 41 I HA -0.208 3.962 4.170 0.001 0.000 0.242 41 I C 2.256 178.621 176.117 0.412 0.000 1.091 41 I CA 1.291 62.797 61.300 0.342 0.000 1.368 41 I CB -1.471 36.662 38.000 0.222 0.000 1.058 41 I HN 0.189 nan 8.210 nan 0.000 0.410 42 H N 0.205 119.387 119.070 0.187 0.000 2.387 42 H HA -0.125 4.431 4.556 0.001 0.000 0.299 42 H C 2.223 177.636 175.328 0.142 0.000 1.099 42 H CA 1.601 57.751 56.048 0.169 0.000 1.315 42 H CB 0.050 29.914 29.762 0.171 0.000 1.380 42 H HN 0.315 nan 8.280 nan 0.000 0.513 43 T N 0.335 115.034 114.554 0.242 0.000 2.701 43 T HA -0.120 4.231 4.350 0.001 0.000 0.263 43 T C 2.333 177.051 174.700 0.031 0.000 1.040 43 T CA 1.266 63.439 62.100 0.122 0.000 1.147 43 T CB -0.343 68.575 68.868 0.084 0.000 0.865 43 T HN 0.072 nan 8.240 nan 0.000 0.426 44 V N 0.670 120.575 119.914 -0.015 0.000 2.239 44 V HA -0.039 4.082 4.120 0.001 0.000 0.242 44 V C 2.030 177.925 176.094 -0.330 0.000 1.038 44 V CA 1.637 63.778 62.300 -0.266 0.000 1.002 44 V CB -0.770 30.744 31.823 -0.515 0.000 0.641 44 V HN 0.411 nan 8.190 nan 0.000 0.449 45 F N 0.106 120.089 119.950 0.056 0.000 2.710 45 F HA 0.121 4.648 4.527 0.001 0.000 0.298 45 F C 1.967 177.793 175.800 0.044 0.000 1.137 45 F CA 0.684 58.712 58.000 0.047 0.000 1.444 45 F CB -0.118 38.914 39.000 0.054 0.000 1.111 45 F HN 0.218 nan 8.300 nan 0.000 0.580 46 E N -0.741 119.572 120.200 0.188 0.000 2.630 46 E HA 0.208 4.558 4.350 0.001 0.000 0.218 46 E C 1.342 177.985 176.600 0.072 0.000 0.977 46 E CA 0.152 56.620 56.400 0.113 0.000 1.038 46 E CB 0.698 30.448 29.700 0.083 0.000 1.051 46 E HN 0.220 nan 8.360 nan 0.000 0.487 47 G N 1.921 110.753 108.800 0.052 0.000 2.379 47 G HA2 -0.391 3.570 3.960 0.001 0.000 0.297 47 G HA3 -0.391 3.570 3.960 0.001 0.000 0.297 47 G C 1.059 175.990 174.900 0.052 0.000 1.004 47 G CA 0.483 45.599 45.100 0.026 0.000 0.921 47 G HN 0.422 nan 8.290 nan 0.000 0.511 48 A N -1.403 121.480 122.820 0.105 0.000 2.024 48 A HA 0.188 4.508 4.320 0.001 0.000 0.220 48 A C 1.925 179.586 177.584 0.129 0.000 1.164 48 A CA 1.843 53.977 52.037 0.162 0.000 0.643 48 A CB -0.028 19.151 19.000 0.299 0.000 0.806 48 A HN 0.922 nan 8.150 nan 0.000 0.451 49 L N -1.567 119.692 121.223 0.059 0.000 3.066 49 L HA 0.449 4.790 4.340 0.001 0.000 0.265 49 L C 1.022 177.867 176.870 -0.041 0.000 1.232 49 L CA 0.871 55.703 54.840 -0.012 0.000 1.031 49 L CB -0.050 41.956 42.059 -0.088 0.000 1.379 49 L HN 0.610 nan 8.230 nan 0.000 0.563 50 G N 0.170 108.959 108.800 -0.018 0.000 2.693 50 G HA2 -0.313 3.648 3.960 0.001 0.000 0.226 50 G HA3 -0.313 3.648 3.960 0.001 0.000 0.226 50 G C -0.279 174.595 174.900 -0.044 0.000 1.354 50 G CA -0.172 44.910 45.100 -0.030 0.000 0.873 50 G HN 0.304 nan 8.290 nan 0.000 0.562 51 D N 0.117 120.489 120.400 -0.047 0.000 2.470 51 D HA 0.501 5.142 4.640 0.001 0.000 0.226 51 D C 0.843 177.102 176.300 -0.068 0.000 1.196 51 D CA -0.335 53.631 54.000 -0.057 0.000 0.979 51 D CB 0.180 40.951 40.800 -0.048 0.000 1.059 51 D HN 0.477 nan 8.370 nan 0.000 0.515 52 R N 2.666 123.117 120.500 -0.082 0.000 2.347 52 R HA 0.240 4.580 4.340 0.001 0.000 0.304 52 R C -0.311 175.935 176.300 -0.089 0.000 1.072 52 R CA -0.228 55.817 56.100 -0.091 0.000 0.980 52 R CB 0.524 30.759 30.300 -0.108 0.000 0.986 52 R HN 0.169 nan 8.270 nan 0.000 0.448 53 K N 3.298 123.652 120.400 -0.075 0.000 2.253 53 K HA 0.159 4.480 4.320 0.001 0.000 0.277 53 K C -0.249 176.310 176.600 -0.068 0.000 1.053 53 K CA -0.181 56.065 56.287 -0.070 0.000 0.892 53 K CB 0.851 33.320 32.500 -0.053 0.000 1.102 53 K HN 0.681 nan 8.250 nan 0.000 0.469 54 N N 1.775 120.426 118.700 -0.082 0.000 2.716 54 N HA -0.245 4.495 4.740 0.001 0.000 0.250 54 N C -0.331 175.139 175.510 -0.066 0.000 1.033 54 N CA 0.487 53.491 53.050 -0.077 0.000 0.727 54 N CB -0.582 37.876 38.487 -0.048 0.000 0.950 54 N HN 0.574 nan 8.380 nan 0.000 0.541 55 M N 1.346 120.897 119.600 -0.083 0.000 2.144 55 M HA 0.299 4.780 4.480 0.001 0.000 0.356 55 M C 0.135 176.392 176.300 -0.070 0.000 1.217 55 M CA -0.438 54.822 55.300 -0.068 0.000 1.087 55 M CB 0.664 33.212 32.600 -0.088 0.000 1.609 55 M HN 0.029 nan 8.290 nan 0.000 0.467 56 I N 5.644 126.198 120.570 -0.026 0.000 2.710 56 I HA -0.025 4.145 4.170 0.001 0.000 0.286 56 I C 0.037 176.130 176.117 -0.040 0.000 1.181 56 I CA -0.006 61.291 61.300 -0.004 0.000 1.430 56 I CB 0.333 38.380 38.000 0.077 0.000 1.367 56 I HN 0.703 nan 8.210 nan 0.000 0.577 57 L N 4.822 126.029 121.223 -0.027 0.000 2.488 57 L HA 0.718 5.058 4.340 0.001 0.000 0.249 57 L C 0.645 177.085 176.870 -0.717 0.000 1.151 57 L CA -0.536 54.216 54.840 -0.148 0.000 0.806 57 L CB 0.619 42.731 42.059 0.088 0.000 1.261 57 L HN 0.851 nan 8.230 nan 0.000 0.484 58 G N 0.114 108.312 108.800 -1.002 0.000 2.777 58 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 58 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 58 G C -0.381 174.104 174.900 -0.691 0.000 1.177 58 G CA -0.016 44.150 45.100 -1.556 0.000 0.775 58 G HN 1.140 nan 8.290 nan 0.000 0.613 59 H N -0.354 118.445 119.070 -0.451 0.000 3.394 59 H HA 0.322 4.879 4.556 0.001 0.000 0.256 59 H C -0.146 175.062 175.328 -0.201 0.000 1.180 59 H CA 0.281 56.203 56.048 -0.209 0.000 1.064 59 H CB 0.784 30.687 29.762 0.234 0.000 1.854 59 H HN 0.544 nan 8.280 nan 0.000 0.731 60 E N 1.611 121.527 120.200 -0.473 0.000 2.145 60 E HA 0.713 5.064 4.350 0.001 0.000 0.262 60 E C -1.059 175.426 176.600 -0.191 0.000 0.883 60 E CA -0.688 55.561 56.400 -0.252 0.000 0.748 60 E CB 2.193 31.742 29.700 -0.251 0.000 1.140 60 E HN 0.502 nan 8.360 nan 0.000 0.417 61 A N 1.809 124.538 122.820 -0.151 0.000 2.599 61 A HA 0.584 4.905 4.320 0.001 0.000 0.294 61 A C -1.240 176.357 177.584 0.021 0.000 1.055 61 A CA -0.796 51.196 52.037 -0.074 0.000 0.683 61 A CB 1.189 20.089 19.000 -0.166 0.000 1.278 61 A HN 0.391 nan 8.150 nan 0.000 0.412 62 V N -0.831 119.129 119.914 0.075 0.000 2.680 62 V HA 1.058 5.178 4.120 0.001 0.000 0.309 62 V C 0.205 176.376 176.094 0.128 0.000 1.052 62 V CA 0.332 62.688 62.300 0.093 0.000 0.908 62 V CB 1.169 33.025 31.823 0.054 0.000 1.001 62 V HN 2.233 nan 8.190 nan 0.000 0.431 63 G N 2.243 111.114 108.800 0.119 0.000 2.731 63 G HA2 0.620 4.581 3.960 0.001 0.000 0.309 63 G HA3 0.620 4.581 3.960 0.001 0.000 0.309 63 G C -1.652 173.258 174.900 0.017 0.000 1.273 63 G CA -0.378 44.766 45.100 0.072 0.000 0.798 63 G HN 1.018 nan 8.290 nan 0.000 0.509 64 E N -0.281 119.902 120.200 -0.028 0.000 2.210 64 E HA 0.521 4.871 4.350 0.001 0.000 0.266 64 E C -0.819 175.752 176.600 -0.048 0.000 0.883 64 E CA -0.644 55.744 56.400 -0.020 0.000 0.761 64 E CB 2.277 31.971 29.700 -0.011 0.000 1.156 64 E HN 0.230 nan 8.360 nan 0.000 0.412 65 V N 5.144 125.045 119.914 -0.021 0.000 2.485 65 V HA -0.011 4.109 4.120 0.001 0.000 0.287 65 V C 1.002 177.090 176.094 -0.009 0.000 1.022 65 V CA 0.111 62.394 62.300 -0.029 0.000 1.067 65 V CB 0.947 32.782 31.823 0.019 0.000 0.967 65 V HN 0.686 nan 8.190 nan 0.000 0.479 66 V N 3.377 123.282 119.914 -0.016 0.000 2.690 66 V HA 0.172 4.292 4.120 0.001 0.000 0.240 66 V C 0.782 176.866 176.094 -0.017 0.000 1.078 66 V CA 0.772 63.078 62.300 0.010 0.000 1.102 66 V CB 0.147 32.009 31.823 0.066 0.000 0.800 66 V HN 0.908 nan 8.190 nan 0.000 0.479 67 E N -0.460 119.717 120.200 -0.037 0.000 2.288 67 E HA 0.617 4.967 4.350 0.001 0.000 0.268 67 E C -1.984 174.599 176.600 -0.029 0.000 0.885 67 E CA -0.283 56.093 56.400 -0.039 0.000 0.767 67 E CB 2.822 32.486 29.700 -0.061 0.000 1.220 67 E HN 0.008 nan 8.360 nan 0.000 0.427 68 V N 2.253 122.158 119.914 -0.016 0.000 2.760 68 V HA 0.525 4.645 4.120 0.001 0.000 0.309 68 V C 0.281 176.366 176.094 -0.015 0.000 1.077 68 V CA -0.357 61.941 62.300 -0.004 0.000 0.910 68 V CB 1.985 33.823 31.823 0.025 0.000 1.008 68 V HN 0.833 nan 8.190 nan 0.000 0.424 69 G N 1.909 110.697 108.800 -0.020 0.000 2.594 69 G HA2 0.315 4.276 3.960 0.001 0.000 0.243 69 G HA3 0.315 4.276 3.960 0.001 0.000 0.243 69 G C 1.194 176.047 174.900 -0.078 0.000 1.229 69 G CA 0.370 45.444 45.100 -0.045 0.000 0.843 69 G HN 1.114 nan 8.290 nan 0.000 0.578 70 S N -0.219 115.423 115.700 -0.098 0.000 2.440 70 S HA -0.105 4.366 4.470 0.001 0.000 0.238 70 S C 1.360 175.867 174.600 -0.156 0.000 1.010 70 S CA 1.509 59.646 58.200 -0.106 0.000 0.972 70 S CB 0.014 63.159 63.200 -0.093 0.000 0.774 70 S HN 0.579 nan 8.310 nan 0.000 0.501 71 E N 0.804 120.837 120.200 -0.279 0.000 2.472 71 E HA 0.247 4.598 4.350 0.001 0.000 0.196 71 E C -0.112 176.375 176.600 -0.188 0.000 1.033 71 E CA -0.030 56.145 56.400 -0.375 0.000 0.886 71 E CB 0.351 29.439 29.700 -1.020 0.000 0.944 71 E HN 0.380 nan 8.360 nan 0.000 0.492 72 V N 2.675 122.534 119.914 -0.091 0.000 2.446 72 V HA 0.012 4.132 4.120 0.001 0.000 0.276 72 V C 1.248 177.361 176.094 0.032 0.000 1.030 72 V CA 0.542 62.867 62.300 0.041 0.000 1.033 72 V CB 0.730 32.602 31.823 0.081 0.000 0.993 72 V HN 0.063 nan 8.190 nan 0.000 0.477 73 K N 1.883 122.308 120.400 0.041 0.000 2.313 73 K HA 0.099 4.419 4.320 0.001 0.000 0.197 73 K C 0.849 177.416 176.600 -0.054 0.000 1.061 73 K CA 0.234 56.519 56.287 -0.004 0.000 0.980 73 K CB 0.338 32.836 32.500 -0.004 0.000 0.888 73 K HN 0.560 nan 8.250 nan 0.000 0.502 74 D N -0.068 120.277 120.400 -0.092 0.000 2.333 74 D HA 0.054 4.695 4.640 0.001 0.000 0.208 74 D C -0.280 175.636 176.300 -0.641 0.000 0.984 74 D CA 0.696 54.481 54.000 -0.359 0.000 0.873 74 D CB 0.328 40.853 40.800 -0.458 0.000 0.935 74 D HN -0.009 nan 8.370 nan 0.000 0.521 75 F N 0.858 120.812 119.950 0.005 0.000 2.540 75 F HA 0.338 4.865 4.527 0.001 0.000 0.317 75 F C 0.435 176.233 175.800 -0.004 0.000 1.104 75 F CA -1.109 56.894 58.000 0.004 0.000 0.913 75 F CB 1.974 40.981 39.000 0.012 0.000 1.170 75 F HN -0.362 nan 8.300 nan 0.000 0.450 76 K N 1.361 121.856 120.400 0.158 0.000 2.480 76 K HA 0.722 5.043 4.320 0.001 0.000 0.258 76 K C -3.356 173.291 176.600 0.078 0.000 0.990 76 K CA -2.373 53.964 56.287 0.082 0.000 0.857 76 K CB 2.043 34.563 32.500 0.034 0.000 1.384 76 K HN 0.122 nan 8.250 nan 0.000 0.446 77 P HA -0.010 nan 4.420 nan 0.000 0.265 77 P C 0.531 177.852 177.300 0.034 0.000 1.187 77 P CA 1.542 64.661 63.100 0.031 0.000 0.766 77 P CB 0.546 32.256 31.700 0.015 0.000 0.820 78 G N 1.644 110.462 108.800 0.031 0.000 2.284 78 G HA2 -0.192 3.769 3.960 0.001 0.000 0.230 78 G HA3 -0.192 3.769 3.960 0.001 0.000 0.230 78 G C -0.098 174.827 174.900 0.042 0.000 1.021 78 G CA -0.302 44.816 45.100 0.030 0.000 0.619 78 G HN 0.518 nan 8.290 nan 0.000 0.510 79 D N 1.631 122.071 120.400 0.067 0.000 2.417 79 D HA 0.419 5.060 4.640 0.001 0.000 0.250 79 D C 0.988 177.339 176.300 0.085 0.000 1.166 79 D CA 0.223 54.283 54.000 0.101 0.000 0.881 79 D CB 0.457 41.374 40.800 0.195 0.000 1.164 79 D HN 0.425 nan 8.370 nan 0.000 0.467 80 R N 1.253 121.799 120.500 0.077 0.000 2.265 80 R HA 0.454 4.794 4.340 0.001 0.000 0.314 80 R C -0.198 176.150 176.300 0.080 0.000 1.053 80 R CA -0.674 55.462 56.100 0.059 0.000 0.931 80 R CB 0.943 31.271 30.300 0.046 0.000 1.024 80 R HN 0.251 nan 8.270 nan 0.000 0.457 81 V N 0.458 120.407 119.914 0.058 0.000 2.962 81 V HA 0.596 4.717 4.120 0.001 0.000 0.313 81 V C -0.146 175.980 176.094 0.052 0.000 1.099 81 V CA -1.166 61.164 62.300 0.050 0.000 0.971 81 V CB 2.052 33.851 31.823 -0.041 0.000 1.028 81 V HN 0.586 nan 8.190 nan 0.000 0.430 82 I N 2.483 123.084 120.570 0.051 0.000 2.331 82 I HA 0.450 4.621 4.170 0.001 0.000 0.292 82 I C -0.544 175.613 176.117 0.067 0.000 0.998 82 I CA -0.721 60.613 61.300 0.056 0.000 1.267 82 I CB 1.826 39.854 38.000 0.047 0.000 1.386 82 I HN 0.464 nan 8.210 nan 0.000 0.476 83 V N 8.730 128.704 119.914 0.100 0.000 2.311 83 V HA 0.276 4.396 4.120 0.001 0.000 0.275 83 V C -1.996 174.195 176.094 0.162 0.000 1.022 83 V CA -1.768 60.626 62.300 0.158 0.000 0.830 83 V CB 0.933 32.903 31.823 0.244 0.000 1.012 83 V HN 0.588 nan 8.190 nan 0.000 0.452 84 P HA 0.057 nan 4.420 nan 0.000 0.268 84 P C 1.183 178.622 177.300 0.232 0.000 1.205 84 P CA -0.150 63.038 63.100 0.147 0.000 0.771 84 P CB 0.999 32.773 31.700 0.124 0.000 0.858 85 C N 0.983 120.409 119.300 0.209 0.000 2.419 85 C HA -0.019 4.442 4.460 0.001 0.000 0.281 85 C C 1.047 176.187 174.990 0.250 0.000 1.336 85 C CA 0.590 59.801 59.018 0.322 0.000 1.770 85 C CB -1.936 25.952 27.740 0.246 0.000 1.929 85 C HN 0.511 nan 8.230 nan 0.000 0.509 86 T N 2.416 117.040 114.554 0.116 0.000 2.753 86 T HA 0.466 4.816 4.350 0.001 0.000 0.297 86 T C 0.197 174.915 174.700 0.031 0.000 0.981 86 T CA 0.373 62.504 62.100 0.052 0.000 0.956 86 T CB 0.764 69.624 68.868 -0.014 0.000 0.936 86 T HN 0.649 nan 8.240 nan 0.000 0.463 87 T N 2.099 116.625 114.554 -0.047 0.000 3.250 87 T HA 0.455 4.805 4.350 0.001 0.000 0.391 87 T C -2.917 171.696 174.700 -0.144 0.000 1.502 87 T CA -2.217 59.855 62.100 -0.047 0.000 1.320 87 T CB 0.518 69.320 68.868 -0.111 0.000 1.102 87 T HN 0.146 nan 8.240 nan 0.000 0.610 88 P HA 0.230 nan 4.420 nan 0.000 0.272 88 P C -0.404 176.564 177.300 -0.553 0.000 1.240 88 P CA -0.333 62.445 63.100 -0.536 0.000 0.791 88 P CB 0.508 31.614 31.700 -0.990 0.000 0.978 89 D N 1.116 121.244 120.400 -0.453 0.000 2.479 89 D HA 0.047 4.687 4.640 0.001 0.000 0.218 89 D C 0.512 176.634 176.300 -0.296 0.000 1.131 89 D CA -0.004 53.834 54.000 -0.270 0.000 0.916 89 D CB 0.028 40.712 40.800 -0.195 0.000 1.022 89 D HN 0.435 nan 8.370 nan 0.000 0.515 90 W N 1.358 122.630 121.300 -0.047 0.000 2.436 90 W HA -0.116 4.544 4.660 0.001 0.000 0.261 90 W C 1.092 177.586 176.519 -0.042 0.000 1.222 90 W CA 0.004 57.327 57.345 -0.038 0.000 1.191 90 W CB -0.053 29.387 29.460 -0.033 0.000 1.132 90 W HN -0.051 nan 8.180 nan 0.000 0.596 91 R N 1.281 121.827 120.500 0.077 0.000 2.666 91 R HA 0.255 4.595 4.340 0.001 0.000 0.275 91 R C -0.255 176.040 176.300 -0.007 0.000 1.266 91 R CA -0.033 56.088 56.100 0.034 0.000 1.401 91 R CB 0.300 30.596 30.300 -0.006 0.000 1.145 91 R HN -0.106 nan 8.270 nan 0.000 0.581 92 S N -0.275 115.426 115.700 0.002 0.000 2.565 92 S HA 0.279 4.749 4.470 0.001 0.000 0.269 92 S C 0.610 175.218 174.600 0.014 0.000 1.153 92 S CA -0.989 57.203 58.200 -0.014 0.000 0.835 92 S CB 1.085 64.254 63.200 -0.053 0.000 1.122 92 S HN 0.331 nan 8.310 nan 0.000 0.462 93 L N 0.665 121.898 121.223 0.016 0.000 2.201 93 L HA -0.047 4.294 4.340 0.001 0.000 0.212 93 L C 2.269 179.175 176.870 0.060 0.000 1.105 93 L CA 1.359 56.220 54.840 0.035 0.000 0.775 93 L CB -0.655 41.420 42.059 0.027 0.000 0.913 93 L HN 0.725 nan 8.230 nan 0.000 0.440 94 E N -0.153 120.081 120.200 0.057 0.000 2.106 94 E HA -0.155 4.195 4.350 0.001 0.000 0.192 94 E C 2.253 178.927 176.600 0.123 0.000 0.984 94 E CA 0.863 57.328 56.400 0.110 0.000 0.806 94 E CB -0.308 29.452 29.700 0.100 0.000 0.750 94 E HN 0.174 nan 8.360 nan 0.000 0.458 95 V N 1.041 120.990 119.914 0.058 0.000 2.358 95 V HA -0.275 3.845 4.120 0.001 0.000 0.246 95 V C 2.114 178.272 176.094 0.107 0.000 1.047 95 V CA 1.812 64.156 62.300 0.073 0.000 1.035 95 V CB -0.481 31.396 31.823 0.090 0.000 0.658 95 V HN 0.306 nan 8.190 nan 0.000 0.452 96 Q N -0.200 119.655 119.800 0.092 0.000 2.226 96 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 96 Q C 2.181 178.233 176.000 0.086 0.000 0.975 96 Q CA 1.527 57.379 55.803 0.082 0.000 0.866 96 Q CB -0.279 28.498 28.738 0.065 0.000 0.915 96 Q HN 0.671 nan 8.270 nan 0.000 0.440 97 A N -0.038 122.853 122.820 0.120 0.000 2.208 97 A HA 0.290 4.610 4.320 0.001 0.000 0.209 97 A C 1.439 179.108 177.584 0.141 0.000 1.161 97 A CA 0.805 52.943 52.037 0.169 0.000 0.782 97 A CB -0.044 19.102 19.000 0.243 0.000 0.816 97 A HN 0.437 nan 8.150 nan 0.000 0.477 98 G N -2.188 106.636 108.800 0.040 0.000 2.131 98 G HA2 -0.212 3.749 3.960 0.001 0.000 0.223 98 G HA3 -0.212 3.749 3.960 0.001 0.000 0.223 98 G C -0.141 174.475 174.900 -0.472 0.000 0.990 98 G CA 0.098 45.087 45.100 -0.185 0.000 0.671 98 G HN 0.434 nan 8.290 nan 0.000 0.521 99 F N 1.142 121.134 119.950 0.070 0.000 2.550 99 F HA 0.359 4.887 4.527 0.001 0.000 0.348 99 F C 1.560 177.327 175.800 -0.055 0.000 1.219 99 F CA -0.321 57.715 58.000 0.059 0.000 1.203 99 F CB 0.901 40.007 39.000 0.176 0.000 1.436 99 F HN 0.233 nan 8.300 nan 0.000 0.541 100 Q N -0.309 119.459 119.800 -0.053 0.000 2.096 100 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 100 Q C 1.225 177.024 176.000 -0.336 0.000 0.982 100 Q CA 1.900 57.514 55.803 -0.316 0.000 0.850 100 Q CB -0.354 28.106 28.738 -0.463 0.000 0.901 100 Q HN 0.488 nan 8.270 nan 0.000 0.422 101 Q N 0.248 119.866 119.800 -0.304 0.000 2.443 101 Q HA -0.124 4.217 4.340 0.001 0.000 0.213 101 Q C 0.272 175.991 176.000 -0.469 0.000 0.982 101 Q CA 1.563 57.117 55.803 -0.415 0.000 0.894 101 Q CB -0.082 28.351 28.738 -0.509 0.000 0.947 101 Q HN 0.752 nan 8.270 nan 0.000 0.480 102 H N -1.307 117.770 119.070 0.013 0.000 2.510 102 H HA 0.248 4.805 4.556 0.001 0.000 0.266 102 H C -0.442 174.861 175.328 -0.042 0.000 1.146 102 H CA -0.284 55.770 56.048 0.010 0.000 0.993 102 H CB 0.546 30.328 29.762 0.032 0.000 1.727 102 H HN 0.059 nan 8.280 nan 0.000 0.590 103 S N 1.509 117.169 115.700 -0.067 0.000 2.506 103 S HA -0.030 4.440 4.470 0.001 0.000 0.291 103 S C 0.535 175.065 174.600 -0.117 0.000 1.230 103 S CA -0.599 57.528 58.200 -0.122 0.000 1.107 103 S CB -0.007 63.028 63.200 -0.275 0.000 0.942 103 S HN 0.573 nan 8.310 nan 0.000 0.502 104 N N 1.263 119.917 118.700 -0.076 0.000 2.815 104 N HA -0.109 4.631 4.740 0.001 0.000 0.249 104 N C 0.206 175.668 175.510 -0.081 0.000 1.114 104 N CA 1.391 54.385 53.050 -0.093 0.000 0.717 104 N CB -1.611 36.787 38.487 -0.150 0.000 1.074 104 N HN 1.578 nan 8.380 nan 0.000 0.555 105 G N -0.566 108.227 108.800 -0.013 0.000 2.312 105 G HA2 0.145 4.105 3.960 0.001 0.000 0.347 105 G HA3 0.145 4.105 3.960 0.001 0.000 0.347 105 G C -0.579 174.391 174.900 0.117 0.000 1.564 105 G CA -0.376 44.745 45.100 0.034 0.000 0.981 105 G HN 0.231 nan 8.290 nan 0.000 0.678 106 M N 2.202 121.866 119.600 0.107 0.000 2.268 106 M HA 0.435 4.915 4.480 0.001 0.000 0.349 106 M C 1.220 177.696 176.300 0.292 0.000 1.485 106 M CA 0.343 55.720 55.300 0.129 0.000 1.094 106 M CB -0.423 32.189 32.600 0.020 0.000 1.843 106 M HN 1.064 nan 8.290 nan 0.000 0.460 107 L N 3.518 125.038 121.223 0.495 0.000 4.496 107 L HA -0.308 4.032 4.340 0.001 0.000 0.419 107 L C 1.248 178.344 176.870 0.377 0.000 1.139 107 L CA 0.394 55.478 54.840 0.407 0.000 0.975 107 L CB -2.193 40.104 42.059 0.397 0.000 2.099 107 L HN 0.918 nan 8.230 nan 0.000 0.818 108 A N 0.040 123.037 122.820 0.296 0.000 2.172 108 A HA 0.137 4.457 4.320 0.001 0.000 0.216 108 A C 2.101 179.716 177.584 0.052 0.000 1.154 108 A CA 1.707 53.855 52.037 0.185 0.000 0.701 108 A CB -0.434 18.509 19.000 -0.095 0.000 0.789 108 A HN 0.616 nan 8.150 nan 0.000 0.465 109 G N -1.741 107.081 108.800 0.037 0.000 2.448 109 G HA2 -0.103 3.858 3.960 0.001 0.000 0.218 109 G HA3 -0.103 3.858 3.960 0.001 0.000 0.218 109 G C 0.454 175.395 174.900 0.069 0.000 1.135 109 G CA 0.418 45.486 45.100 -0.054 0.000 0.784 109 G HN 0.587 nan 8.290 nan 0.000 0.543 110 W N 2.470 123.751 121.300 -0.031 0.000 2.422 110 W HA 0.548 5.209 4.660 0.001 0.000 0.349 110 W C 0.856 177.395 176.519 0.033 0.000 1.062 110 W CA -1.674 55.632 57.345 -0.064 0.000 1.497 110 W CB 0.430 29.822 29.460 -0.114 0.000 1.407 110 W HN -0.043 nan 8.180 nan 0.000 0.393 111 K N 3.800 124.130 120.400 -0.116 0.000 2.214 111 K HA 0.060 4.380 4.320 0.001 0.000 0.201 111 K C 0.305 176.720 176.600 -0.309 0.000 1.049 111 K CA 0.189 56.376 56.287 -0.166 0.000 0.978 111 K CB -0.166 32.204 32.500 -0.216 0.000 0.842 111 K HN -0.005 nan 8.250 nan 0.000 0.474 112 F N 2.590 122.478 119.950 -0.103 0.000 2.608 112 F HA -0.061 4.467 4.527 0.001 0.000 0.380 112 F C 0.983 176.639 175.800 -0.241 0.000 1.083 112 F CA 0.321 58.265 58.000 -0.094 0.000 1.266 112 F CB -0.037 38.979 39.000 0.026 0.000 1.076 112 F HN 0.057 nan 8.300 nan 0.000 0.574 113 S N 1.207 116.889 115.700 -0.030 0.000 3.682 113 S HA -0.268 4.203 4.470 0.001 0.000 0.354 113 S C 0.636 174.939 174.600 -0.494 0.000 1.034 113 S CA 1.037 59.143 58.200 -0.156 0.000 1.084 113 S CB -1.164 62.050 63.200 0.024 0.000 0.903 113 S HN 0.884 nan 8.310 nan 0.000 0.470 114 N N -0.966 117.376 118.700 -0.597 0.000 2.731 114 N HA 0.258 4.998 4.740 0.001 0.000 0.362 114 N C 0.477 175.584 175.510 -0.671 0.000 0.685 114 N CA 0.215 52.732 53.050 -0.888 0.000 1.685 114 N CB -0.683 36.869 38.487 -1.558 0.000 1.054 114 N HN 0.140 nan 8.380 nan 0.000 1.731 115 F N 1.771 121.507 119.950 -0.357 0.000 2.569 115 F HA 0.366 4.894 4.527 0.001 0.000 0.295 115 F C 0.780 176.483 175.800 -0.163 0.000 1.115 115 F CA 0.498 58.362 58.000 -0.227 0.000 1.450 115 F CB 0.190 39.062 39.000 -0.213 0.000 1.107 115 F HN 0.189 nan 8.300 nan 0.000 0.563 116 K N -1.717 118.681 120.400 -0.005 0.000 2.533 116 K HA 0.275 4.595 4.320 0.001 0.000 0.284 116 K C -1.448 175.181 176.600 0.049 0.000 1.025 116 K CA -1.033 55.270 56.287 0.026 0.000 0.900 116 K CB 0.869 33.402 32.500 0.054 0.000 1.519 116 K HN -0.374 nan 8.250 nan 0.000 0.432 117 D N 0.830 121.285 120.400 0.091 0.000 2.472 117 D HA 0.104 4.745 4.640 0.001 0.000 0.237 117 D C 0.520 176.919 176.300 0.166 0.000 1.141 117 D CA 0.706 54.769 54.000 0.105 0.000 0.875 117 D CB 0.962 41.842 40.800 0.133 0.000 1.192 117 D HN 0.651 nan 8.370 nan 0.000 0.450 118 G N 0.000 108.828 108.800 0.045 0.000 2.516 118 G HA2 0.245 4.206 3.960 0.001 0.000 0.276 118 G HA3 0.245 4.206 3.960 0.001 0.000 0.276 118 G C 1.149 175.889 174.900 -0.267 0.000 1.390 118 G CA -0.074 44.964 45.100 -0.103 0.000 1.050 118 G HN 0.384 nan 8.290 nan 0.000 0.519 119 V N -3.168 116.355 119.914 -0.651 0.000 3.623 119 V HA 0.285 4.406 4.120 0.001 0.000 0.271 119 V C 0.808 176.920 176.094 0.031 0.000 1.248 119 V CA 0.292 62.171 62.300 -0.700 0.000 1.156 119 V CB -0.765 30.347 31.823 -1.184 0.000 0.870 119 V HN 0.311 nan 8.190 nan 0.000 0.453 120 F N 2.988 122.929 119.950 -0.015 0.000 2.859 120 F HA 0.735 5.263 4.527 0.001 0.000 0.315 120 F C 1.124 177.085 175.800 0.269 0.000 1.207 120 F CA -0.657 57.395 58.000 0.088 0.000 1.370 120 F CB -0.567 38.405 39.000 -0.047 0.000 1.314 120 F HN 0.332 nan 8.300 nan 0.000 0.555 121 G N -0.662 108.513 108.800 0.625 0.000 2.680 121 G HA2 0.303 4.264 3.960 0.001 0.000 0.290 121 G HA3 0.303 4.264 3.960 0.001 0.000 0.290 121 G C 0.486 175.681 174.900 0.492 0.000 1.355 121 G CA -0.537 44.941 45.100 0.630 0.000 0.903 121 G HN 0.152 nan 8.290 nan 0.000 0.474 122 E N -1.054 119.312 120.200 0.277 0.000 2.160 122 E HA -0.075 4.276 4.350 0.001 0.000 0.195 122 E C -0.443 175.813 176.600 -0.573 0.000 0.991 122 E CA 1.385 57.615 56.400 -0.283 0.000 0.810 122 E CB -0.031 29.534 29.700 -0.226 0.000 0.742 122 E HN 0.472 nan 8.360 nan 0.000 0.466 123 Y N -1.321 119.055 120.300 0.127 0.000 2.571 123 Y HA 0.370 4.921 4.550 0.001 0.000 0.341 123 Y C -0.587 175.423 175.900 0.183 0.000 1.076 123 Y CA -1.544 56.575 58.100 0.031 0.000 1.029 123 Y CB 1.453 39.912 38.460 -0.002 0.000 1.308 123 Y HN -0.133 nan 8.280 nan 0.000 0.461 124 F N -1.452 118.649 119.950 0.252 0.000 2.626 124 F HA 0.662 5.190 4.527 0.001 0.000 0.311 124 F C -1.203 174.761 175.800 0.274 0.000 1.088 124 F CA -1.322 56.814 58.000 0.227 0.000 0.949 124 F CB 1.346 40.405 39.000 0.098 0.000 1.322 124 F HN 0.561 nan 8.300 nan 0.000 0.461 125 H N 0.665 120.021 119.070 0.477 0.000 2.473 125 H HA 0.759 5.315 4.556 0.001 0.000 0.327 125 H C -1.578 174.030 175.328 0.466 0.000 1.105 125 H CA -0.596 55.653 56.048 0.335 0.000 1.280 125 H CB 1.586 31.485 29.762 0.229 0.000 1.450 125 H HN 0.656 nan 8.280 nan 0.000 0.492 126 V N 6.732 126.601 119.914 -0.075 0.000 2.407 126 V HA 0.149 4.270 4.120 0.001 0.000 0.291 126 V C -0.382 175.606 176.094 -0.177 0.000 1.018 126 V CA -1.159 61.186 62.300 0.075 0.000 0.842 126 V CB 1.229 33.141 31.823 0.148 0.000 0.996 126 V HN 0.951 nan 8.190 nan 0.000 0.426 127 N N 3.290 122.002 118.700 0.020 0.000 2.520 127 N HA 0.079 4.820 4.740 0.001 0.000 0.273 127 N C 0.005 175.568 175.510 0.088 0.000 1.155 127 N CA -0.197 52.906 53.050 0.087 0.000 0.967 127 N CB 1.142 39.708 38.487 0.131 0.000 1.092 127 N HN 0.705 nan 8.380 nan 0.000 0.457 128 D N 0.476 120.952 120.400 0.127 0.000 2.927 128 D HA -0.203 4.437 4.640 0.001 0.000 0.236 128 D C 1.103 177.489 176.300 0.143 0.000 1.163 128 D CA 0.720 54.824 54.000 0.173 0.000 0.801 128 D CB -0.808 40.109 40.800 0.195 0.000 0.975 128 D HN 0.731 nan 8.370 nan 0.000 0.413 129 A N 1.949 124.828 122.820 0.097 0.000 1.903 129 A HA -0.279 4.041 4.320 0.001 0.000 0.219 129 A C 1.899 179.544 177.584 0.100 0.000 1.191 129 A CA 2.169 54.214 52.037 0.012 0.000 0.638 129 A CB -0.236 18.773 19.000 0.016 0.000 0.823 129 A HN 0.477 nan 8.150 nan 0.000 0.451 130 D N -1.162 119.412 120.400 0.289 0.000 2.221 130 D HA -0.099 4.542 4.640 0.001 0.000 0.204 130 D C 1.694 178.131 176.300 0.229 0.000 0.982 130 D CA 1.052 55.280 54.000 0.381 0.000 0.857 130 D CB -0.113 40.832 40.800 0.242 0.000 0.934 130 D HN 0.348 nan 8.370 nan 0.000 0.475 131 M N -0.717 118.955 119.600 0.119 0.000 2.414 131 M HA 0.108 4.589 4.480 0.001 0.000 0.251 131 M C 0.482 176.821 176.300 0.066 0.000 1.116 131 M CA 0.399 55.670 55.300 -0.047 0.000 1.056 131 M CB 0.328 32.851 32.600 -0.128 0.000 1.388 131 M HN -0.106 nan 8.290 nan 0.000 0.487 132 N N 0.197 118.977 118.700 0.134 0.000 2.197 132 N HA 0.361 5.102 4.740 0.001 0.000 0.228 132 N C -0.359 175.168 175.510 0.028 0.000 1.212 132 N CA 0.156 53.299 53.050 0.155 0.000 0.883 132 N CB 1.922 40.526 38.487 0.194 0.000 1.107 132 N HN 0.246 nan 8.380 nan 0.000 0.519 133 L N 0.101 121.251 121.223 -0.123 0.000 2.309 133 L HA 0.870 5.211 4.340 0.001 0.000 0.261 133 L C -0.627 176.183 176.870 -0.100 0.000 1.021 133 L CA -0.999 53.646 54.840 -0.325 0.000 0.823 133 L CB 2.175 43.627 42.059 -1.012 0.000 1.366 133 L HN -0.136 nan 8.230 nan 0.000 0.423 134 A N 1.484 124.302 122.820 -0.003 0.000 2.486 134 A HA 0.673 4.993 4.320 0.001 0.000 0.300 134 A C -1.015 176.702 177.584 0.220 0.000 1.048 134 A CA -0.543 51.616 52.037 0.203 0.000 0.696 134 A CB 1.412 20.484 19.000 0.120 0.000 1.278 134 A HN 0.425 nan 8.150 nan 0.000 0.405 135 I N 2.075 122.817 120.570 0.285 0.000 2.556 135 I HA 0.081 4.252 4.170 0.001 0.000 0.284 135 I C 0.075 176.257 176.117 0.108 0.000 1.114 135 I CA -0.172 61.254 61.300 0.210 0.000 1.418 135 I CB 0.827 38.920 38.000 0.154 0.000 1.394 135 I HN 0.634 nan 8.210 nan 0.000 0.552 136 L N 10.347 131.621 121.223 0.085 0.000 2.313 136 L HA 0.437 4.777 4.340 0.001 0.000 0.282 136 L C -2.273 174.618 176.870 0.035 0.000 1.092 136 L CA -1.362 53.508 54.840 0.051 0.000 0.831 136 L CB 0.395 42.482 42.059 0.046 0.000 1.159 136 L HN 0.319 nan 8.230 nan 0.000 0.442 137 P HA 0.017 nan 4.420 nan 0.000 0.265 137 P C 0.295 177.598 177.300 0.006 0.000 1.193 137 P CA 0.017 63.118 63.100 0.002 0.000 0.765 137 P CB 0.539 32.227 31.700 -0.021 0.000 0.823 138 K N 2.957 123.361 120.400 0.007 0.000 2.107 138 K HA -0.252 4.069 4.320 0.001 0.000 0.211 138 K C 0.621 177.225 176.600 0.007 0.000 1.049 138 K CA 2.369 58.661 56.287 0.009 0.000 0.927 138 K CB -0.202 32.303 32.500 0.007 0.000 0.714 138 K HN 0.558 nan 8.250 nan 0.000 0.452 139 D N -0.656 119.745 120.400 0.002 0.000 2.342 139 D HA 0.018 4.659 4.640 0.001 0.000 0.221 139 D C 0.422 176.723 176.300 0.002 0.000 1.101 139 D CA -0.082 53.920 54.000 0.002 0.000 0.837 139 D CB -0.101 40.699 40.800 0.001 0.000 0.938 139 D HN 0.151 nan 8.370 nan 0.000 0.508 140 M N 1.433 121.033 119.600 0.001 0.000 2.146 140 M HA 0.322 4.803 4.480 0.001 0.000 0.352 140 M C -2.458 173.847 176.300 0.007 0.000 1.343 140 M CA -1.873 53.428 55.300 0.001 0.000 1.115 140 M CB 0.998 33.597 32.600 -0.002 0.000 1.657 140 M HN -0.279 nan 8.290 nan 0.000 0.471 141 P HA 0.003 nan 4.420 nan 0.000 0.264 141 P C 0.413 177.717 177.300 0.006 0.000 1.193 141 P CA 0.068 63.174 63.100 0.009 0.000 0.763 141 P CB 0.506 32.210 31.700 0.007 0.000 0.810 142 L N 2.490 123.717 121.223 0.007 0.000 2.013 142 L HA -0.293 4.048 4.340 0.001 0.000 0.212 142 L C 1.956 178.824 176.870 -0.004 0.000 1.073 142 L CA 1.841 56.683 54.840 0.004 0.000 0.753 142 L CB -0.775 41.284 42.059 0.001 0.000 0.890 142 L HN 0.401 nan 8.230 nan 0.000 0.432 143 E N 0.281 120.473 120.200 -0.014 0.000 2.085 143 E HA -0.213 4.138 4.350 0.001 0.000 0.194 143 E C 1.790 178.385 176.600 -0.007 0.000 0.994 143 E CA 1.698 58.087 56.400 -0.018 0.000 0.801 143 E CB -0.474 29.210 29.700 -0.028 0.000 0.743 143 E HN 0.570 nan 8.360 nan 0.000 0.453 144 N N 0.461 119.160 118.700 -0.001 0.000 2.106 144 N HA -0.106 4.634 4.740 0.001 0.000 0.188 144 N C 1.901 177.410 175.510 -0.002 0.000 1.029 144 N CA 0.816 53.869 53.050 0.006 0.000 0.848 144 N CB -0.221 38.275 38.487 0.015 0.000 1.007 144 N HN 0.183 nan 8.380 nan 0.000 0.423 145 A N 1.158 123.978 122.820 -0.001 0.000 1.908 145 A HA -0.119 4.201 4.320 0.001 0.000 0.218 145 A C 2.394 179.975 177.584 -0.005 0.000 1.181 145 A CA 1.267 53.304 52.037 -0.001 0.000 0.627 145 A CB -0.824 18.181 19.000 0.009 0.000 0.818 145 A HN 0.115 nan 8.150 nan 0.000 0.445 146 V N -0.009 119.903 119.914 -0.004 0.000 2.490 146 V HA -0.267 3.854 4.120 0.001 0.000 0.250 146 V C 2.523 178.604 176.094 -0.022 0.000 1.061 146 V CA 1.776 64.070 62.300 -0.009 0.000 1.064 146 V CB -0.726 31.093 31.823 -0.006 0.000 0.670 146 V HN 0.509 nan 8.190 nan 0.000 0.461 147 M N -0.816 118.769 119.600 -0.025 0.000 2.374 147 M HA -0.048 4.433 4.480 0.001 0.000 0.264 147 M C 2.092 178.351 176.300 -0.068 0.000 1.067 147 M CA 1.598 56.874 55.300 -0.039 0.000 1.103 147 M CB -0.922 31.661 32.600 -0.028 0.000 1.402 147 M HN 0.330 nan 8.290 nan 0.000 0.444 148 I N 0.226 120.757 120.570 -0.064 0.000 2.252 148 I HA -0.269 3.901 4.170 0.001 0.000 0.245 148 I C 2.499 178.580 176.117 -0.061 0.000 1.102 148 I CA 1.755 63.002 61.300 -0.088 0.000 1.385 148 I CB -0.881 37.084 38.000 -0.058 0.000 1.064 148 I HN 0.367 nan 8.210 nan 0.000 0.414 149 T N -1.914 112.627 114.554 -0.023 0.000 2.721 149 T HA -0.293 4.057 4.350 0.001 0.000 0.268 149 T C 1.412 176.124 174.700 0.020 0.000 1.038 149 T CA 2.319 64.427 62.100 0.013 0.000 1.145 149 T CB -0.138 68.743 68.868 0.021 0.000 0.858 149 T HN 0.419 nan 8.240 nan 0.000 0.459 150 D N -1.026 119.371 120.400 -0.005 0.000 2.690 150 D HA 0.186 4.826 4.640 0.001 0.000 0.235 150 D C 1.997 178.274 176.300 -0.039 0.000 1.327 150 D CA 0.032 54.031 54.000 -0.003 0.000 1.264 150 D CB -0.292 40.550 40.800 0.069 0.000 1.574 150 D HN 0.070 nan 8.370 nan 0.000 0.421 151 M N 0.638 120.210 119.600 -0.046 0.000 2.082 151 M HA -0.133 4.348 4.480 0.001 0.000 0.258 151 M C 2.415 178.653 176.300 -0.103 0.000 1.071 151 M CA 1.536 56.800 55.300 -0.059 0.000 1.103 151 M CB -1.243 31.324 32.600 -0.055 0.000 1.307 151 M HN 0.273 nan 8.290 nan 0.000 0.409 152 M N -0.734 118.752 119.600 -0.190 0.000 2.067 152 M HA -0.203 4.277 4.480 0.001 0.000 0.260 152 M C 2.325 178.405 176.300 -0.366 0.000 1.069 152 M CA 2.205 57.254 55.300 -0.418 0.000 1.117 152 M CB -0.336 31.958 32.600 -0.510 0.000 1.334 152 M HN 0.363 nan 8.290 nan 0.000 0.407 153 T N -0.428 114.010 114.554 -0.194 0.000 2.759 153 T HA -0.141 4.210 4.350 0.001 0.000 0.269 153 T C 1.482 176.207 174.700 0.043 0.000 1.042 153 T CA 2.190 64.249 62.100 -0.067 0.000 1.140 153 T CB -0.284 68.554 68.868 -0.050 0.000 0.864 153 T HN 0.543 nan 8.240 nan 0.000 0.455 154 T N 0.292 114.860 114.554 0.023 0.000 2.732 154 T HA 0.100 4.450 4.350 0.001 0.000 0.261 154 T C 2.055 176.846 174.700 0.152 0.000 1.040 154 T CA 1.201 63.351 62.100 0.083 0.000 1.145 154 T CB -1.025 67.853 68.868 0.018 0.000 0.866 154 T HN 0.505 nan 8.240 nan 0.000 0.427 155 G N 0.997 109.873 108.800 0.126 0.000 2.446 155 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 155 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 155 G C 1.273 176.360 174.900 0.311 0.000 1.168 155 G CA 0.555 45.763 45.100 0.181 0.000 0.771 155 G HN 0.366 nan 8.290 nan 0.000 0.551 156 F N 0.390 120.360 119.950 0.033 0.000 2.171 156 F HA 0.013 4.541 4.527 0.001 0.000 0.300 156 F C 2.313 178.169 175.800 0.094 0.000 1.090 156 F CA 0.810 58.838 58.000 0.047 0.000 1.293 156 F CB -1.023 38.005 39.000 0.047 0.000 1.013 156 F HN 0.322 nan 8.300 nan 0.000 0.486 157 H N -0.445 118.749 119.070 0.207 0.000 2.421 157 H HA -0.092 4.465 4.556 0.001 0.000 0.298 157 H C 2.364 177.748 175.328 0.093 0.000 1.087 157 H CA 1.017 57.140 56.048 0.125 0.000 1.330 157 H CB -0.186 29.633 29.762 0.095 0.000 1.388 157 H HN 0.322 nan 8.280 nan 0.000 0.526 158 G N 0.146 108.989 108.800 0.072 0.000 2.402 158 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 158 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 158 G C 1.896 176.778 174.900 -0.031 0.000 1.162 158 G CA 0.773 45.869 45.100 -0.007 0.000 0.777 158 G HN 0.499 nan 8.290 nan 0.000 0.539 159 A N 0.835 123.650 122.820 -0.009 0.000 1.930 159 A HA 0.015 4.336 4.320 0.001 0.000 0.217 159 A C 2.159 179.713 177.584 -0.050 0.000 1.175 159 A CA 1.897 53.906 52.037 -0.048 0.000 0.627 159 A CB -0.327 18.607 19.000 -0.110 0.000 0.815 159 A HN 0.469 nan 8.150 nan 0.000 0.443 160 E N -0.059 120.121 120.200 -0.034 0.000 2.047 160 E HA -0.118 4.233 4.350 0.001 0.000 0.191 160 E C 1.904 178.470 176.600 -0.057 0.000 0.987 160 E CA 1.138 57.525 56.400 -0.021 0.000 0.799 160 E CB -0.307 29.425 29.700 0.052 0.000 0.752 160 E HN 0.595 nan 8.360 nan 0.000 0.449 161 L N 0.648 121.784 121.223 -0.146 0.000 2.131 161 L HA -0.140 4.201 4.340 0.001 0.000 0.210 161 L C 2.465 179.305 176.870 -0.049 0.000 1.092 161 L CA 0.708 55.472 54.840 -0.127 0.000 0.759 161 L CB -0.416 41.513 42.059 -0.217 0.000 0.903 161 L HN 0.154 nan 8.230 nan 0.000 0.435 162 A N -0.881 121.913 122.820 -0.043 0.000 2.121 162 A HA -0.211 4.109 4.320 0.001 0.000 0.218 162 A C 0.917 178.498 177.584 -0.006 0.000 1.154 162 A CA 0.954 52.982 52.037 -0.016 0.000 0.679 162 A CB -0.409 18.581 19.000 -0.018 0.000 0.795 162 A HN 0.538 nan 8.150 nan 0.000 0.458 163 D N -1.039 119.355 120.400 -0.010 0.000 2.735 163 D HA -0.158 4.483 4.640 0.001 0.000 0.235 163 D C -0.331 175.966 176.300 -0.004 0.000 1.175 163 D CA 0.494 54.493 54.000 -0.001 0.000 0.683 163 D CB -1.792 39.016 40.800 0.013 0.000 1.008 163 D HN 0.528 nan 8.370 nan 0.000 0.416 164 I N 0.682 121.243 120.570 -0.015 0.000 2.692 164 I HA 0.022 4.192 4.170 0.001 0.000 0.284 164 I C 1.273 177.380 176.117 -0.017 0.000 1.159 164 I CA 0.199 61.488 61.300 -0.018 0.000 1.423 164 I CB 0.687 38.668 38.000 -0.032 0.000 1.380 164 I HN 0.143 nan 8.210 nan 0.000 0.580 165 Q N 4.280 124.072 119.800 -0.013 0.000 2.241 165 Q HA 0.469 4.810 4.340 0.001 0.000 0.262 165 Q C -0.572 175.419 176.000 -0.016 0.000 1.014 165 Q CA -0.663 55.133 55.803 -0.012 0.000 0.885 165 Q CB 1.462 30.195 28.738 -0.008 0.000 1.311 165 Q HN 0.399 nan 8.270 nan 0.000 0.461 166 M N 1.892 121.483 119.600 -0.015 0.000 2.612 166 M HA 0.160 4.641 4.480 0.001 0.000 0.336 166 M C 0.523 176.815 176.300 -0.015 0.000 1.699 166 M CA 1.071 56.361 55.300 -0.017 0.000 1.284 166 M CB -0.925 31.666 32.600 -0.015 0.000 1.957 166 M HN 0.963 nan 8.290 nan 0.000 0.456 167 G N 2.529 111.319 108.800 -0.016 0.000 2.184 167 G HA2 -0.180 3.781 3.960 0.001 0.000 0.206 167 G HA3 -0.180 3.781 3.960 0.001 0.000 0.206 167 G C 0.244 175.136 174.900 -0.012 0.000 0.995 167 G CA -0.111 44.981 45.100 -0.014 0.000 0.651 167 G HN 0.582 nan 8.290 nan 0.000 0.511 168 S N 1.073 116.765 115.700 -0.013 0.000 2.558 168 S HA 0.476 4.947 4.470 0.001 0.000 0.288 168 S C 0.889 175.483 174.600 -0.010 0.000 1.318 168 S CA 0.528 58.722 58.200 -0.010 0.000 1.056 168 S CB 1.063 64.257 63.200 -0.010 0.000 0.853 168 S HN 1.446 nan 8.310 nan 0.000 0.505 169 S N 1.867 117.563 115.700 -0.006 0.000 2.525 169 S HA 0.652 5.122 4.470 0.001 0.000 0.278 169 S C -0.483 174.114 174.600 -0.005 0.000 1.234 169 S CA -0.755 57.442 58.200 -0.006 0.000 1.058 169 S CB 0.797 63.995 63.200 -0.004 0.000 0.983 169 S HN 0.400 nan 8.310 nan 0.000 0.495 170 V N 2.842 122.752 119.914 -0.007 0.000 2.789 170 V HA 0.534 4.655 4.120 0.001 0.000 0.311 170 V C -0.646 175.445 176.094 -0.005 0.000 1.073 170 V CA -0.791 61.506 62.300 -0.005 0.000 0.921 170 V CB 2.078 33.895 31.823 -0.009 0.000 1.009 170 V HN 0.843 nan 8.190 nan 0.000 0.426 171 V N 4.483 124.395 119.914 -0.004 0.000 2.448 171 V HA 0.488 4.608 4.120 0.001 0.000 0.295 171 V C -0.423 175.671 176.094 -0.001 0.000 1.025 171 V CA -0.536 61.758 62.300 -0.009 0.000 0.859 171 V CB 2.057 33.871 31.823 -0.016 0.000 0.988 171 V HN 0.624 nan 8.190 nan 0.000 0.431 172 V N 6.763 126.677 119.914 0.001 0.000 2.334 172 V HA 0.447 4.568 4.120 0.001 0.000 0.281 172 V C 0.017 176.119 176.094 0.014 0.000 1.016 172 V CA -0.381 61.927 62.300 0.014 0.000 0.832 172 V CB 1.419 33.256 31.823 0.024 0.000 0.999 172 V HN 0.667 nan 8.190 nan 0.000 0.439 173 I N 4.831 125.416 120.570 0.025 0.000 2.322 173 I HA 0.597 4.767 4.170 0.001 0.000 0.292 173 I C 0.909 177.065 176.117 0.065 0.000 1.060 173 I CA 0.224 61.548 61.300 0.040 0.000 1.309 173 I CB 0.791 38.829 38.000 0.062 0.000 1.415 173 I HN 0.864 nan 8.210 nan 0.000 0.492 174 G N 6.732 115.578 108.800 0.077 0.000 3.383 174 G HA2 -0.130 3.831 3.960 0.001 0.000 0.685 174 G HA3 -0.130 3.831 3.960 0.001 0.000 0.685 174 G C -0.296 174.645 174.900 0.067 0.000 1.104 174 G CA -0.616 44.534 45.100 0.083 0.000 0.957 174 G HN 0.879 nan 8.290 nan 0.000 0.461 175 I N 1.036 121.649 120.570 0.072 0.000 3.801 175 I HA 0.537 4.708 4.170 0.001 0.000 0.338 175 I C 1.026 177.190 176.117 0.078 0.000 1.513 175 I CA -0.163 61.182 61.300 0.076 0.000 1.197 175 I CB -0.007 38.040 38.000 0.079 0.000 1.300 175 I HN 0.562 nan 8.210 nan 0.000 0.433 176 G N 0.669 109.508 108.800 0.065 0.000 2.563 176 G HA2 0.443 4.403 3.960 0.001 0.000 0.283 176 G HA3 0.443 4.403 3.960 0.001 0.000 0.283 176 G C 1.031 175.965 174.900 0.056 0.000 1.309 176 G CA 0.008 45.141 45.100 0.057 0.000 1.022 176 G HN 0.367 nan 8.290 nan 0.000 0.501 177 A N -1.150 121.697 122.820 0.045 0.000 1.896 177 A HA -0.136 4.184 4.320 0.001 0.000 0.220 177 A C 2.572 180.165 177.584 0.016 0.000 1.206 177 A CA 2.565 54.623 52.037 0.035 0.000 0.647 177 A CB -0.964 18.048 19.000 0.019 0.000 0.828 177 A HN 0.612 nan 8.150 nan 0.000 0.455 178 V N -0.325 119.597 119.914 0.014 0.000 2.343 178 V HA -0.174 3.946 4.120 0.001 0.000 0.247 178 V C 2.819 178.931 176.094 0.030 0.000 1.051 178 V CA 2.045 64.354 62.300 0.015 0.000 1.036 178 V CB -1.481 30.350 31.823 0.013 0.000 0.654 178 V HN 0.664 nan 8.190 nan 0.000 0.451 179 G N -0.303 108.520 108.800 0.038 0.000 2.422 179 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 179 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 179 G C 1.583 176.513 174.900 0.051 0.000 1.146 179 G CA 0.877 46.005 45.100 0.047 0.000 0.769 179 G HN 0.469 nan 8.290 nan 0.000 0.547 180 L N -0.084 121.171 121.223 0.054 0.000 2.083 180 L HA -0.050 4.291 4.340 0.001 0.000 0.209 180 L C 3.003 179.809 176.870 -0.106 0.000 1.083 180 L CA 0.709 55.585 54.840 0.061 0.000 0.752 180 L CB -0.311 41.834 42.059 0.143 0.000 0.899 180 L HN 0.151 nan 8.230 nan 0.000 0.433 181 M N -0.514 119.031 119.600 -0.091 0.000 2.319 181 M HA -0.041 4.440 4.480 0.001 0.000 0.265 181 M C 2.315 178.687 176.300 0.120 0.000 1.068 181 M CA 1.419 56.706 55.300 -0.022 0.000 1.118 181 M CB -1.454 31.147 32.600 0.001 0.000 1.395 181 M HN 0.288 nan 8.290 nan 0.000 0.435 182 G N 0.242 109.084 108.800 0.070 0.000 2.408 182 G HA2 -0.130 3.830 3.960 0.001 0.000 0.217 182 G HA3 -0.130 3.830 3.960 0.001 0.000 0.217 182 G C 1.670 176.577 174.900 0.013 0.000 1.150 182 G CA 0.336 45.470 45.100 0.057 0.000 0.776 182 G HN 0.412 nan 8.290 nan 0.000 0.542 183 I N 1.260 121.844 120.570 0.024 0.000 2.202 183 I HA -0.140 4.031 4.170 0.001 0.000 0.242 183 I C 3.305 179.427 176.117 0.009 0.000 1.091 183 I CA 0.942 62.261 61.300 0.033 0.000 1.368 183 I CB -0.232 37.825 38.000 0.095 0.000 1.058 183 I HN 0.237 nan 8.210 nan 0.000 0.410 184 A N 0.970 123.790 122.820 0.000 0.000 1.883 184 A HA -0.162 4.158 4.320 0.001 0.000 0.217 184 A C 2.426 179.889 177.584 -0.202 0.000 1.186 184 A CA 2.062 54.094 52.037 -0.007 0.000 0.624 184 A CB -1.493 17.494 19.000 -0.021 0.000 0.822 184 A HN 0.473 nan 8.150 nan 0.000 0.444 185 G N -0.690 107.893 108.800 -0.361 0.000 2.418 185 G HA2 0.023 3.984 3.960 0.001 0.000 0.217 185 G HA3 0.023 3.984 3.960 0.001 0.000 0.217 185 G C 1.746 176.424 174.900 -0.369 0.000 1.158 185 G CA 1.447 46.086 45.100 -0.768 0.000 0.771 185 G HN 0.811 nan 8.290 nan 0.000 0.545 186 A N 0.806 123.514 122.820 -0.186 0.000 1.908 186 A HA -0.060 4.261 4.320 0.001 0.000 0.218 186 A C 2.215 179.736 177.584 -0.105 0.000 1.181 186 A CA 2.181 54.151 52.037 -0.112 0.000 0.627 186 A CB -0.455 18.511 19.000 -0.056 0.000 0.818 186 A HN 0.407 nan 8.150 nan 0.000 0.445 187 K N -0.295 120.047 120.400 -0.096 0.000 2.097 187 K HA -0.024 4.297 4.320 0.001 0.000 0.206 187 K C 1.504 178.047 176.600 -0.095 0.000 1.049 187 K CA 1.232 57.476 56.287 -0.073 0.000 0.933 187 K CB -0.286 32.186 32.500 -0.046 0.000 0.717 187 K HN 0.477 nan 8.250 nan 0.000 0.442 188 L N 0.790 121.919 121.223 -0.157 0.000 2.622 188 L HA -0.001 4.339 4.340 0.001 0.000 0.233 188 L C 1.524 178.310 176.870 -0.140 0.000 1.156 188 L CA 0.171 54.915 54.840 -0.161 0.000 0.866 188 L CB 0.009 41.911 42.059 -0.262 0.000 0.980 188 L HN 0.062 nan 8.230 nan 0.000 0.448 189 R N -0.228 120.196 120.500 -0.126 0.000 2.472 189 R HA 0.267 4.607 4.340 0.001 0.000 0.279 189 R C 1.097 177.361 176.300 -0.059 0.000 0.953 189 R CA 0.571 56.617 56.100 -0.090 0.000 1.088 189 R CB 0.676 30.920 30.300 -0.093 0.000 1.197 189 R HN 0.259 nan 8.270 nan 0.000 0.536 190 G N 0.840 109.606 108.800 -0.056 0.000 2.132 190 G HA2 -0.285 3.676 3.960 0.001 0.000 0.234 190 G HA3 -0.285 3.676 3.960 0.001 0.000 0.234 190 G C 0.326 175.205 174.900 -0.035 0.000 0.989 190 G CA 0.131 45.207 45.100 -0.040 0.000 0.676 190 G HN 0.518 nan 8.290 nan 0.000 0.522 191 A N -0.170 122.626 122.820 -0.040 0.000 2.483 191 A HA 0.675 4.995 4.320 0.001 0.000 0.238 191 A C 1.583 179.152 177.584 -0.025 0.000 1.070 191 A CA 1.378 53.396 52.037 -0.031 0.000 0.770 191 A CB 0.419 19.399 19.000 -0.033 0.000 1.008 191 A HN 1.505 nan 8.150 nan 0.000 0.497 192 G N 0.874 109.662 108.800 -0.019 0.000 2.670 192 G HA2 0.158 4.119 3.960 0.001 0.000 0.219 192 G HA3 0.158 4.119 3.960 0.001 0.000 0.219 192 G C 0.775 175.666 174.900 -0.015 0.000 1.342 192 G CA 0.068 45.158 45.100 -0.017 0.000 0.902 192 G HN 0.832 nan 8.290 nan 0.000 0.553 193 R N 0.283 120.776 120.500 -0.012 0.000 2.340 193 R HA 0.492 4.833 4.340 0.001 0.000 0.300 193 R C -1.006 175.288 176.300 -0.009 0.000 1.069 193 R CA -0.162 55.932 56.100 -0.010 0.000 0.984 193 R CB 0.264 30.559 30.300 -0.009 0.000 1.003 193 R HN 0.215 nan 8.270 nan 0.000 0.459 194 I N 6.730 127.296 120.570 -0.007 0.000 2.439 194 I HA 0.285 4.456 4.170 0.001 0.000 0.285 194 I C -0.453 175.663 176.117 -0.001 0.000 1.021 194 I CA -0.623 60.675 61.300 -0.003 0.000 1.091 194 I CB 1.877 39.878 38.000 0.002 0.000 1.242 194 I HN 0.517 nan 8.210 nan 0.000 0.439 195 I N 5.556 126.123 120.570 -0.007 0.000 2.307 195 I HA 0.387 4.558 4.170 0.001 0.000 0.289 195 I C 0.769 176.878 176.117 -0.013 0.000 1.021 195 I CA -0.289 61.002 61.300 -0.014 0.000 1.224 195 I CB 1.428 39.412 38.000 -0.026 0.000 1.376 195 I HN 0.605 nan 8.210 nan 0.000 0.470 196 G N 5.639 114.436 108.800 -0.005 0.000 2.356 196 G HA2 0.534 4.495 3.960 0.001 0.000 0.298 196 G HA3 0.534 4.495 3.960 0.001 0.000 0.298 196 G C -0.639 174.245 174.900 -0.026 0.000 1.145 196 G CA -0.308 44.794 45.100 0.003 0.000 0.850 196 G HN 0.346 nan 8.290 nan 0.000 0.487 197 V N 1.870 121.763 119.914 -0.036 0.000 2.334 197 V HA 0.872 4.992 4.120 0.001 0.000 0.281 197 V C 0.676 176.758 176.094 -0.020 0.000 1.016 197 V CA 0.412 62.656 62.300 -0.093 0.000 0.832 197 V CB 0.545 32.261 31.823 -0.177 0.000 0.999 197 V HN 1.274 nan 8.190 nan 0.000 0.439 198 G N 3.009 111.804 108.800 -0.008 0.000 2.356 198 G HA2 0.473 4.434 3.960 0.001 0.000 0.294 198 G HA3 0.473 4.434 3.960 0.001 0.000 0.294 198 G C -0.030 174.904 174.900 0.057 0.000 1.423 198 G CA 0.245 45.384 45.100 0.065 0.000 0.806 198 G HN 0.735 nan 8.290 nan 0.000 0.527 199 S N -1.293 114.453 115.700 0.077 0.000 2.663 199 S HA 0.238 4.708 4.470 0.001 0.000 0.247 199 S C 0.667 175.297 174.600 0.050 0.000 1.074 199 S CA -0.287 57.950 58.200 0.061 0.000 0.955 199 S CB 0.197 63.443 63.200 0.077 0.000 0.901 199 S HN 0.601 nan 8.310 nan 0.000 0.505 200 R N 2.797 123.329 120.500 0.053 0.000 2.513 200 R HA 0.109 4.450 4.340 0.001 0.000 0.333 200 R C -1.966 174.359 176.300 0.040 0.000 0.925 200 R CA -0.721 55.405 56.100 0.045 0.000 1.072 200 R CB -0.436 29.892 30.300 0.047 0.000 0.914 200 R HN 0.260 nan 8.270 nan 0.000 0.408 201 P HA -0.244 nan 4.420 nan 0.000 0.217 201 P C 1.338 178.653 177.300 0.024 0.000 1.162 201 P CA 1.079 64.194 63.100 0.025 0.000 0.901 201 P CB 0.066 31.777 31.700 0.019 0.000 0.793 202 I N -1.110 119.475 120.570 0.025 0.000 2.286 202 I HA -0.239 3.931 4.170 0.001 0.000 0.248 202 I C 1.911 178.050 176.117 0.036 0.000 1.115 202 I CA 1.538 62.850 61.300 0.021 0.000 1.392 202 I CB -0.832 37.182 38.000 0.023 0.000 1.065 202 I HN -0.006 nan 8.210 nan 0.000 0.418 203 C N -1.006 118.324 119.300 0.051 0.000 2.457 203 C HA -0.060 4.400 4.460 0.001 0.000 0.278 203 C C 2.812 177.848 174.990 0.077 0.000 1.309 203 C CA 0.709 59.771 59.018 0.073 0.000 1.735 203 C CB -0.888 26.896 27.740 0.073 0.000 1.992 203 C HN 0.405 nan 8.230 nan 0.000 0.493 204 V N 1.138 121.086 119.914 0.058 0.000 2.295 204 V HA -0.189 3.931 4.120 0.001 0.000 0.246 204 V C 2.572 178.699 176.094 0.055 0.000 1.049 204 V CA 1.900 64.231 62.300 0.053 0.000 1.024 204 V CB -0.612 31.233 31.823 0.037 0.000 0.648 204 V HN 0.491 nan 8.190 nan 0.000 0.447 205 E N 0.321 120.545 120.200 0.040 0.000 2.077 205 E HA -0.164 4.187 4.350 0.001 0.000 0.193 205 E C 2.353 178.981 176.600 0.047 0.000 0.989 205 E CA 1.521 57.940 56.400 0.031 0.000 0.800 205 E CB -0.611 29.089 29.700 0.000 0.000 0.746 205 E HN 0.573 nan 8.360 nan 0.000 0.452 206 A N 1.487 124.336 122.820 0.048 0.000 1.902 206 A HA -0.082 4.239 4.320 0.001 0.000 0.217 206 A C 2.433 180.128 177.584 0.185 0.000 1.181 206 A CA 2.063 54.138 52.037 0.064 0.000 0.623 206 A CB -0.607 18.473 19.000 0.133 0.000 0.818 206 A HN 0.265 nan 8.150 nan 0.000 0.443 207 A N 0.062 122.996 122.820 0.190 0.000 1.883 207 A HA -0.211 4.110 4.320 0.001 0.000 0.217 207 A C 2.116 179.794 177.584 0.156 0.000 1.186 207 A CA 1.971 54.129 52.037 0.202 0.000 0.624 207 A CB -0.504 18.572 19.000 0.127 0.000 0.822 207 A HN 0.558 nan 8.150 nan 0.000 0.444 208 K N -1.576 118.887 120.400 0.104 0.000 2.057 208 K HA -0.133 4.188 4.320 0.001 0.000 0.207 208 K C 1.801 178.435 176.600 0.055 0.000 1.049 208 K CA 1.585 57.913 56.287 0.068 0.000 0.931 208 K CB -0.392 32.141 32.500 0.055 0.000 0.714 208 K HN 0.498 nan 8.250 nan 0.000 0.440 209 F N 0.687 120.580 119.950 -0.095 0.000 2.126 209 F HA -0.245 4.282 4.527 0.001 0.000 0.299 209 F C 1.647 177.340 175.800 -0.179 0.000 1.096 209 F CA 1.482 59.367 58.000 -0.193 0.000 1.255 209 F CB -0.190 38.595 39.000 -0.358 0.000 0.997 209 F HN -0.000 nan 8.300 nan 0.000 0.479 210 Y N 0.102 120.427 120.300 0.042 0.000 2.583 210 Y HA 0.225 4.775 4.550 0.001 0.000 0.293 210 Y C 2.070 177.923 175.900 -0.079 0.000 1.157 210 Y CA 0.572 58.651 58.100 -0.036 0.000 1.315 210 Y CB -0.176 38.355 38.460 0.118 0.000 1.021 210 Y HN 0.266 nan 8.280 nan 0.000 0.536 211 G N -1.545 107.282 108.800 0.046 0.000 2.425 211 G HA2 -0.043 3.918 3.960 0.001 0.000 0.177 211 G HA3 -0.043 3.918 3.960 0.001 0.000 0.177 211 G C 0.197 175.110 174.900 0.021 0.000 0.999 211 G CA -0.449 44.657 45.100 0.010 0.000 0.723 211 G HN 0.450 nan 8.290 nan 0.000 0.491 212 A N 1.396 124.245 122.820 0.048 0.000 2.522 212 A HA 0.544 4.865 4.320 0.001 0.000 0.256 212 A C 1.644 179.238 177.584 0.017 0.000 1.086 212 A CA 1.645 53.703 52.037 0.036 0.000 0.763 212 A CB 0.136 19.168 19.000 0.052 0.000 1.024 212 A HN 1.298 nan 8.150 nan 0.000 0.502 213 T N -0.319 114.239 114.554 0.006 0.000 3.054 213 T HA 0.168 4.519 4.350 0.001 0.000 0.259 213 T C 0.047 174.747 174.700 -0.000 0.000 1.092 213 T CA 1.111 63.211 62.100 -0.000 0.000 1.121 213 T CB -0.260 68.605 68.868 -0.005 0.000 0.912 213 T HN 0.623 nan 8.240 nan 0.000 0.489 214 D N 0.065 120.464 120.400 -0.001 0.000 2.732 214 D HA 0.590 5.230 4.640 0.001 0.000 0.229 214 D C -1.272 175.024 176.300 -0.006 0.000 1.152 214 D CA -0.657 53.340 54.000 -0.006 0.000 0.854 214 D CB 1.783 42.575 40.800 -0.013 0.000 1.590 214 D HN 0.015 nan 8.370 nan 0.000 0.468 215 I N 1.968 122.532 120.570 -0.010 0.000 2.466 215 I HA 0.379 4.550 4.170 0.001 0.000 0.289 215 I C -0.854 175.243 176.117 -0.033 0.000 1.026 215 I CA -0.476 60.816 61.300 -0.013 0.000 1.078 215 I CB 1.343 39.344 38.000 0.002 0.000 1.249 215 I HN 0.336 nan 8.210 nan 0.000 0.429 216 L N 5.633 126.818 121.223 -0.063 0.000 2.334 216 L HA 0.513 4.854 4.340 0.001 0.000 0.276 216 L C -0.184 176.611 176.870 -0.124 0.000 1.014 216 L CA -0.624 54.155 54.840 -0.101 0.000 0.815 216 L CB 2.146 44.116 42.059 -0.149 0.000 1.268 216 L HN 0.501 nan 8.230 nan 0.000 0.428 217 N N 0.904 119.545 118.700 -0.097 0.000 2.342 217 N HA 0.217 4.957 4.740 0.001 0.000 0.293 217 N C 0.259 175.743 175.510 -0.044 0.000 1.026 217 N CA -0.382 52.638 53.050 -0.050 0.000 0.857 217 N CB 1.272 39.766 38.487 0.011 0.000 1.256 217 N HN 0.351 nan 8.380 nan 0.000 0.484 218 Y N 2.326 122.625 120.300 -0.003 0.000 2.207 218 Y HA -0.114 4.436 4.550 0.001 0.000 0.287 218 Y C 1.755 177.661 175.900 0.011 0.000 1.156 218 Y CA 1.398 59.495 58.100 -0.004 0.000 1.182 218 Y CB 0.091 38.551 38.460 0.000 0.000 0.979 218 Y HN 0.543 nan 8.280 nan 0.000 0.521 219 K N 0.615 121.119 120.400 0.173 0.000 2.442 219 K HA -0.168 4.152 4.320 0.001 0.000 0.200 219 K C 0.108 176.753 176.600 0.075 0.000 1.045 219 K CA 1.443 57.792 56.287 0.104 0.000 0.937 219 K CB -0.470 32.076 32.500 0.077 0.000 0.757 219 K HN 0.616 nan 8.250 nan 0.000 0.474 220 N N -0.882 117.857 118.700 0.065 0.000 2.622 220 N HA 0.205 4.946 4.740 0.001 0.000 0.304 220 N C -0.339 175.197 175.510 0.045 0.000 1.844 220 N CA -0.268 52.810 53.050 0.046 0.000 0.886 220 N CB 1.285 39.789 38.487 0.028 0.000 1.366 220 N HN 0.084 nan 8.380 nan 0.000 0.491 221 G N 0.640 109.482 108.800 0.071 0.000 2.317 221 G HA2 -0.087 3.873 3.960 0.001 0.000 0.445 221 G HA3 -0.087 3.873 3.960 0.001 0.000 0.445 221 G C -1.787 173.183 174.900 0.116 0.000 1.486 221 G CA -1.113 44.036 45.100 0.082 0.000 0.991 221 G HN 0.474 nan 8.290 nan 0.000 0.660 222 H N 1.035 120.138 119.070 0.055 0.000 2.848 222 H HA 0.438 4.994 4.556 0.001 0.000 0.317 222 H C 1.882 177.230 175.328 0.034 0.000 1.046 222 H CA 0.372 56.465 56.048 0.075 0.000 1.470 222 H CB 0.645 30.443 29.762 0.060 0.000 1.483 222 H HN 0.598 nan 8.280 nan 0.000 0.548 223 I N 4.436 124.746 120.570 -0.434 0.000 2.181 223 I HA -0.352 3.818 4.170 0.001 0.000 0.247 223 I C 1.231 177.184 176.117 -0.274 0.000 1.081 223 I CA 1.549 62.611 61.300 -0.395 0.000 1.340 223 I CB 0.008 37.716 38.000 -0.486 0.000 1.036 223 I HN 0.551 nan 8.210 nan 0.000 0.417 224 V N 0.964 120.685 119.914 -0.321 0.000 2.343 224 V HA -0.304 3.816 4.120 0.001 0.000 0.247 224 V C 2.129 178.249 176.094 0.044 0.000 1.051 224 V CA 2.248 64.529 62.300 -0.031 0.000 1.036 224 V CB -0.843 31.077 31.823 0.162 0.000 0.654 224 V HN 0.458 nan 8.190 nan 0.000 0.451 225 D N -0.384 120.081 120.400 0.110 0.000 2.144 225 D HA -0.173 4.468 4.640 0.001 0.000 0.199 225 D C 2.340 178.658 176.300 0.029 0.000 0.984 225 D CA 1.195 55.246 54.000 0.085 0.000 0.834 225 D CB -0.156 40.713 40.800 0.115 0.000 0.955 225 D HN 0.553 nan 8.370 nan 0.000 0.465 226 Q N 0.331 120.129 119.800 -0.004 0.000 2.050 226 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 226 Q C 2.496 178.479 176.000 -0.029 0.000 0.980 226 Q CA 0.849 56.637 55.803 -0.026 0.000 0.840 226 Q CB -0.003 28.698 28.738 -0.063 0.000 0.898 226 Q HN 0.154 nan 8.270 nan 0.000 0.424 227 V N 0.675 120.564 119.914 -0.041 0.000 2.343 227 V HA -0.275 3.845 4.120 0.001 0.000 0.247 227 V C 2.208 178.296 176.094 -0.009 0.000 1.051 227 V CA 1.614 63.895 62.300 -0.031 0.000 1.036 227 V CB -0.409 31.392 31.823 -0.037 0.000 0.654 227 V HN 0.338 nan 8.190 nan 0.000 0.451 228 M N -0.028 119.574 119.600 0.004 0.000 2.117 228 M HA -0.149 4.332 4.480 0.001 0.000 0.262 228 M C 2.112 178.418 176.300 0.010 0.000 1.065 228 M CA 1.779 57.088 55.300 0.014 0.000 1.114 228 M CB -0.755 31.862 32.600 0.029 0.000 1.361 228 M HN 0.230 nan 8.290 nan 0.000 0.408 229 K N -0.367 120.038 120.400 0.009 0.000 2.026 229 K HA -0.147 4.174 4.320 0.001 0.000 0.208 229 K C 1.853 178.454 176.600 0.001 0.000 1.048 229 K CA 1.391 57.682 56.287 0.007 0.000 0.929 229 K CB -0.293 32.211 32.500 0.007 0.000 0.713 229 K HN 0.344 nan 8.250 nan 0.000 0.439 230 L N 0.619 121.840 121.223 -0.004 0.000 2.131 230 L HA -0.139 4.201 4.340 0.001 0.000 0.210 230 L C 2.105 178.973 176.870 -0.004 0.000 1.092 230 L CA 1.741 56.577 54.840 -0.006 0.000 0.759 230 L CB -0.544 41.507 42.059 -0.013 0.000 0.903 230 L HN 0.436 nan 8.230 nan 0.000 0.435 231 T N -4.556 109.997 114.554 -0.002 0.000 3.163 231 T HA 0.094 4.445 4.350 0.001 0.000 0.252 231 T C 0.748 175.450 174.700 0.003 0.000 1.056 231 T CA 0.039 62.140 62.100 0.000 0.000 0.947 231 T CB -0.381 68.488 68.868 0.001 0.000 1.016 231 T HN 0.350 nan 8.240 nan 0.000 0.554 232 N N 0.978 119.681 118.700 0.004 0.000 2.727 232 N HA -0.171 4.570 4.740 0.001 0.000 0.251 232 N C 1.077 176.592 175.510 0.008 0.000 1.040 232 N CA 1.095 54.148 53.050 0.005 0.000 0.712 232 N CB -1.500 36.989 38.487 0.003 0.000 0.912 232 N HN 0.918 nan 8.380 nan 0.000 0.545 233 G N -0.624 108.182 108.800 0.011 0.000 2.205 233 G HA2 -0.420 3.540 3.960 0.001 0.000 0.269 233 G HA3 -0.420 3.540 3.960 0.001 0.000 0.269 233 G C 1.009 175.918 174.900 0.014 0.000 0.977 233 G CA 1.089 46.198 45.100 0.014 0.000 0.652 233 G HN 0.639 nan 8.290 nan 0.000 0.539 234 K N 0.057 120.464 120.400 0.011 0.000 2.167 234 K HA 0.382 4.702 4.320 0.001 0.000 0.203 234 K C 1.723 178.331 176.600 0.014 0.000 1.052 234 K CA 0.704 56.997 56.287 0.010 0.000 0.956 234 K CB -0.049 32.455 32.500 0.006 0.000 0.735 234 K HN 1.469 nan 8.250 nan 0.000 0.451 235 G N 0.818 109.626 108.800 0.014 0.000 2.698 235 G HA2 -0.207 3.754 3.960 0.001 0.000 0.225 235 G HA3 -0.207 3.754 3.960 0.001 0.000 0.225 235 G C -0.560 174.347 174.900 0.012 0.000 1.345 235 G CA -0.465 44.645 45.100 0.017 0.000 0.871 235 G HN 0.293 nan 8.290 nan 0.000 0.540 236 V N -3.076 116.847 119.914 0.014 0.000 2.864 236 V HA 0.795 4.916 4.120 0.001 0.000 0.314 236 V C 0.868 176.971 176.094 0.016 0.000 1.073 236 V CA 0.258 62.564 62.300 0.011 0.000 0.956 236 V CB 1.983 33.810 31.823 0.005 0.000 1.023 236 V HN 0.719 nan 8.190 nan 0.000 0.435 237 D N 1.021 121.428 120.400 0.012 0.000 2.117 237 D HA 0.024 4.665 4.640 0.001 0.000 0.198 237 D C 0.549 176.861 176.300 0.020 0.000 0.982 237 D CA 1.399 55.408 54.000 0.014 0.000 0.828 237 D CB 0.240 41.044 40.800 0.007 0.000 0.967 237 D HN 0.470 nan 8.370 nan 0.000 0.464 238 R N -0.166 120.342 120.500 0.014 0.000 2.837 238 R HA 0.623 4.964 4.340 0.001 0.000 0.271 238 R C -0.851 175.458 176.300 0.015 0.000 0.993 238 R CA -0.842 55.268 56.100 0.016 0.000 0.931 238 R CB 2.436 32.740 30.300 0.007 0.000 1.206 238 R HN -0.220 nan 8.270 nan 0.000 0.474 239 V N 2.942 122.868 119.914 0.019 0.000 2.623 239 V HA 0.492 4.613 4.120 0.001 0.000 0.304 239 V C -0.281 175.824 176.094 0.020 0.000 1.054 239 V CA -0.678 61.633 62.300 0.018 0.000 0.882 239 V CB 2.329 34.166 31.823 0.024 0.000 1.002 239 V HN 0.564 nan 8.190 nan 0.000 0.424 240 I N 5.147 125.728 120.570 0.019 0.000 2.355 240 I HA 0.439 4.609 4.170 0.001 0.000 0.288 240 I C -0.144 175.994 176.117 0.035 0.000 0.999 240 I CA -0.339 60.975 61.300 0.023 0.000 1.163 240 I CB 1.645 39.656 38.000 0.018 0.000 1.316 240 I HN 0.486 nan 8.210 nan 0.000 0.454 241 M N 5.772 125.399 119.600 0.046 0.000 2.201 241 M HA 0.319 4.800 4.480 0.001 0.000 0.345 241 M C 0.745 177.076 176.300 0.050 0.000 1.352 241 M CA 0.023 55.360 55.300 0.061 0.000 1.218 241 M CB 1.247 33.902 32.600 0.091 0.000 1.512 241 M HN 0.776 nan 8.290 nan 0.000 0.447 242 A N 2.773 125.618 122.820 0.042 0.000 2.167 242 A HA 0.627 4.948 4.320 0.001 0.000 0.208 242 A C 0.854 178.448 177.584 0.015 0.000 1.198 242 A CA 0.428 52.483 52.037 0.031 0.000 0.863 242 A CB 0.488 19.512 19.000 0.039 0.000 0.904 242 A HN 0.781 nan 8.150 nan 0.000 0.484 243 G N -2.586 106.230 108.800 0.026 0.000 2.677 243 G HA2 0.639 4.600 3.960 0.001 0.000 0.291 243 G HA3 0.639 4.600 3.960 0.001 0.000 0.291 243 G C -0.204 174.719 174.900 0.039 0.000 1.435 243 G CA -0.085 45.027 45.100 0.021 0.000 0.826 243 G HN 1.656 nan 8.290 nan 0.000 0.491 244 G N -1.593 107.221 108.800 0.022 0.000 2.479 244 G HA2 0.505 4.466 3.960 0.001 0.000 0.686 244 G HA3 0.505 4.466 3.960 0.001 0.000 0.686 244 G C 0.347 175.258 174.900 0.020 0.000 1.295 244 G CA 0.043 45.159 45.100 0.027 0.000 0.922 244 G HN 1.851 nan 8.290 nan 0.000 0.582 245 G N -1.050 107.762 108.800 0.021 0.000 2.621 245 G HA2 0.541 4.502 3.960 0.001 0.000 0.271 245 G HA3 0.541 4.502 3.960 0.001 0.000 0.271 245 G C 1.432 176.409 174.900 0.129 0.000 1.236 245 G CA 0.937 46.068 45.100 0.052 0.000 0.958 245 G HN 1.509 nan 8.290 nan 0.000 0.512 246 S N 0.229 116.004 115.700 0.125 0.000 2.419 246 S HA -0.148 4.323 4.470 0.001 0.000 0.235 246 S C 2.228 176.834 174.600 0.011 0.000 1.019 246 S CA 1.546 59.776 58.200 0.049 0.000 0.982 246 S CB -0.171 63.003 63.200 -0.043 0.000 0.789 246 S HN 0.813 nan 8.310 nan 0.000 0.490 247 E N 2.100 122.315 120.200 0.026 0.000 2.265 247 E HA -0.182 4.168 4.350 0.001 0.000 0.196 247 E C 1.712 178.347 176.600 0.059 0.000 0.996 247 E CA 1.609 58.027 56.400 0.031 0.000 0.832 247 E CB -1.252 28.469 29.700 0.036 0.000 0.756 247 E HN 0.681 nan 8.360 nan 0.000 0.491 248 T N -0.324 114.279 114.554 0.083 0.000 2.833 248 T HA -0.159 4.191 4.350 0.001 0.000 0.269 248 T C 1.955 176.695 174.700 0.067 0.000 1.054 248 T CA 1.153 63.315 62.100 0.103 0.000 1.135 248 T CB -0.436 68.513 68.868 0.134 0.000 0.869 248 T HN 0.150 nan 8.240 nan 0.000 0.466 249 L N 1.646 122.886 121.223 0.029 0.000 2.017 249 L HA 0.024 4.364 4.340 0.001 0.000 0.208 249 L C 2.769 179.621 176.870 -0.030 0.000 1.073 249 L CA 2.146 56.969 54.840 -0.028 0.000 0.745 249 L CB -1.338 40.654 42.059 -0.111 0.000 0.894 249 L HN 0.370 nan 8.230 nan 0.000 0.432 250 S N -1.154 114.536 115.700 -0.017 0.000 2.359 250 S HA -0.269 4.201 4.470 0.001 0.000 0.224 250 S C 1.941 176.572 174.600 0.051 0.000 1.035 250 S CA 1.733 59.936 58.200 0.005 0.000 1.018 250 S CB -0.266 62.947 63.200 0.023 0.000 0.876 250 S HN 0.700 nan 8.310 nan 0.000 0.448 251 Q N 0.373 120.219 119.800 0.076 0.000 2.084 251 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 251 Q C 2.564 178.595 176.000 0.052 0.000 0.978 251 Q CA 1.420 57.273 55.803 0.085 0.000 0.844 251 Q CB -0.420 28.360 28.738 0.070 0.000 0.898 251 Q HN 0.693 nan 8.270 nan 0.000 0.426 252 A N 0.674 123.518 122.820 0.040 0.000 1.877 252 A HA -0.152 4.169 4.320 0.001 0.000 0.216 252 A C 2.387 179.996 177.584 0.041 0.000 1.186 252 A CA 1.515 53.571 52.037 0.032 0.000 0.620 252 A CB -0.822 18.193 19.000 0.026 0.000 0.822 252 A HN 0.211 nan 8.150 nan 0.000 0.443 253 V N 0.127 120.062 119.914 0.034 0.000 2.343 253 V HA -0.226 3.894 4.120 0.001 0.000 0.247 253 V C 2.733 178.885 176.094 0.097 0.000 1.051 253 V CA 2.342 64.683 62.300 0.067 0.000 1.036 253 V CB -0.833 31.004 31.823 0.023 0.000 0.654 253 V HN 0.561 nan 8.190 nan 0.000 0.451 254 S N 0.641 116.392 115.700 0.084 0.000 2.402 254 S HA -0.128 4.343 4.470 0.001 0.000 0.229 254 S C 1.844 176.490 174.600 0.077 0.000 1.021 254 S CA 1.972 60.227 58.200 0.092 0.000 0.974 254 S CB -0.269 62.997 63.200 0.110 0.000 0.800 254 S HN 0.800 nan 8.310 nan 0.000 0.484 255 M N -0.123 119.513 119.600 0.060 0.000 2.509 255 M HA 0.342 4.823 4.480 0.001 0.000 0.250 255 M C 0.559 176.884 176.300 0.041 0.000 1.132 255 M CA 0.243 55.568 55.300 0.042 0.000 1.080 255 M CB 0.020 32.631 32.600 0.017 0.000 1.408 255 M HN -0.005 nan 8.290 nan 0.000 0.484 256 V N 3.074 123.020 119.914 0.054 0.000 2.607 256 V HA 0.244 4.364 4.120 0.001 0.000 0.289 256 V C -0.006 176.125 176.094 0.062 0.000 1.053 256 V CA -0.602 61.731 62.300 0.055 0.000 0.996 256 V CB 1.158 33.021 31.823 0.066 0.000 0.995 256 V HN 0.378 nan 8.190 nan 0.000 0.476 257 K N 7.466 127.895 120.400 0.048 0.000 2.319 257 K HA 0.263 4.583 4.320 0.001 0.000 0.265 257 K C -2.362 174.272 176.600 0.056 0.000 1.000 257 K CA -1.187 55.126 56.287 0.043 0.000 0.943 257 K CB 0.188 32.705 32.500 0.027 0.000 0.950 257 K HN 0.536 nan 8.250 nan 0.000 0.485 258 P HA -0.041 nan 4.420 nan 0.000 0.267 258 P C 0.411 177.740 177.300 0.048 0.000 1.209 258 P CA 0.506 63.641 63.100 0.057 0.000 0.763 258 P CB 0.757 32.478 31.700 0.035 0.000 0.816 259 G N 1.986 110.839 108.800 0.089 0.000 2.195 259 G HA2 -0.145 3.816 3.960 0.001 0.000 0.224 259 G HA3 -0.145 3.816 3.960 0.001 0.000 0.224 259 G C 0.489 175.430 174.900 0.068 0.000 0.990 259 G CA -0.168 44.974 45.100 0.069 0.000 0.639 259 G HN 0.863 nan 8.290 nan 0.000 0.514 260 G N -0.580 108.265 108.800 0.074 0.000 2.563 260 G HA2 0.638 4.598 3.960 0.001 0.000 0.283 260 G HA3 0.638 4.598 3.960 0.001 0.000 0.283 260 G C -0.171 174.778 174.900 0.082 0.000 1.309 260 G CA -0.463 44.676 45.100 0.065 0.000 1.022 260 G HN 0.727 nan 8.290 nan 0.000 0.501 261 I N -0.331 120.278 120.570 0.064 0.000 2.545 261 I HA 0.351 4.521 4.170 0.001 0.000 0.292 261 I C -0.745 175.403 176.117 0.051 0.000 1.040 261 I CA -0.524 60.815 61.300 0.065 0.000 1.068 261 I CB 2.424 40.454 38.000 0.049 0.000 1.251 261 I HN 0.173 nan 8.210 nan 0.000 0.424 262 I N 4.143 124.745 120.570 0.054 0.000 2.362 262 I HA 0.266 4.436 4.170 0.001 0.000 0.289 262 I C -0.022 176.111 176.117 0.027 0.000 0.994 262 I CA -0.234 61.088 61.300 0.037 0.000 1.158 262 I CB 1.830 39.848 38.000 0.031 0.000 1.315 262 I HN 0.456 nan 8.210 nan 0.000 0.451 263 S N 5.433 121.145 115.700 0.020 0.000 2.474 263 S HA 0.373 4.843 4.470 0.001 0.000 0.321 263 S C -0.608 174.008 174.600 0.028 0.000 1.080 263 S CA -0.632 57.575 58.200 0.011 0.000 1.106 263 S CB 0.603 63.796 63.200 -0.011 0.000 0.984 263 S HN 0.638 nan 8.310 nan 0.000 0.464 264 N N 4.030 122.755 118.700 0.042 0.000 2.419 264 N HA 0.468 5.209 4.740 0.001 0.000 0.277 264 N C 0.300 175.861 175.510 0.085 0.000 1.006 264 N CA -0.570 52.526 53.050 0.077 0.000 0.923 264 N CB 0.686 39.236 38.487 0.105 0.000 1.140 264 N HN 0.702 nan 8.380 nan 0.000 0.488 265 I N -0.765 119.853 120.570 0.081 0.000 3.966 265 I HA 0.431 4.601 4.170 0.001 0.000 0.324 265 I C -0.249 175.905 176.117 0.061 0.000 1.517 265 I CA -0.607 60.746 61.300 0.088 0.000 1.117 265 I CB 0.006 38.058 38.000 0.087 0.000 1.190 265 I HN 0.270 nan 8.210 nan 0.000 0.466 266 N N 2.200 120.918 118.700 0.031 0.000 2.439 266 N HA 0.094 4.834 4.740 0.001 0.000 0.249 266 N C -1.082 174.357 175.510 -0.119 0.000 1.003 266 N CA -0.401 52.595 53.050 -0.090 0.000 0.942 266 N CB 0.512 38.858 38.487 -0.236 0.000 1.115 266 N HN 0.338 nan 8.380 nan 0.000 0.505 267 Y N 4.379 124.605 120.300 -0.125 0.000 2.640 267 Y HA 0.118 4.668 4.550 0.001 0.000 0.355 267 Y C -0.223 175.647 175.900 -0.050 0.000 1.088 267 Y CA -0.211 57.864 58.100 -0.042 0.000 1.443 267 Y CB -0.424 38.007 38.460 -0.049 0.000 1.224 267 Y HN 0.536 nan 8.280 nan 0.000 0.516 268 H N 3.417 122.334 119.070 -0.255 0.000 2.848 268 H HA 0.414 4.971 4.556 0.001 0.000 0.317 268 H C 0.516 175.654 175.328 -0.316 0.000 1.046 268 H CA 0.643 56.568 56.048 -0.205 0.000 1.470 268 H CB 0.978 30.639 29.762 -0.168 0.000 1.483 268 H HN 0.808 nan 8.280 nan 0.000 0.548 269 G N 1.409 110.160 108.800 -0.082 0.000 3.594 269 G HA2 0.437 4.397 3.960 0.001 0.000 0.295 269 G HA3 0.437 4.397 3.960 0.001 0.000 0.295 269 G C -0.118 174.716 174.900 -0.111 0.000 1.576 269 G CA 0.174 45.223 45.100 -0.085 0.000 0.661 269 G HN 0.743 nan 8.290 nan 0.000 0.452 270 S N -0.263 115.398 115.700 -0.065 0.000 6.644 270 S HA 0.396 4.867 4.470 0.001 0.000 0.093 270 S C 1.057 175.635 174.600 -0.036 0.000 1.396 270 S CA 0.397 58.563 58.200 -0.056 0.000 1.109 270 S CB -0.182 62.979 63.200 -0.065 0.000 1.676 270 S HN 1.434 nan 8.310 nan 0.000 0.577 271 G N 1.587 110.372 108.800 -0.026 0.000 2.343 271 G HA2 0.443 4.403 3.960 0.001 0.000 0.254 271 G HA3 0.443 4.403 3.960 0.001 0.000 0.254 271 G C -0.759 174.115 174.900 -0.044 0.000 1.277 271 G CA -0.097 44.985 45.100 -0.030 0.000 0.909 271 G HN 0.519 nan 8.290 nan 0.000 0.502 272 D N 0.581 120.953 120.400 -0.047 0.000 2.400 272 D HA 0.409 5.050 4.640 0.001 0.000 0.243 272 D C 0.718 176.975 176.300 -0.071 0.000 1.184 272 D CA 0.765 54.731 54.000 -0.056 0.000 0.853 272 D CB 0.415 41.189 40.800 -0.044 0.000 0.944 272 D HN 0.561 nan 8.370 nan 0.000 0.501 273 A N 0.525 123.295 122.820 -0.084 0.000 2.500 273 A HA 0.454 4.774 4.320 0.001 0.000 0.288 273 A C -1.394 176.115 177.584 -0.125 0.000 1.045 273 A CA -0.737 51.241 52.037 -0.099 0.000 0.830 273 A CB 0.466 19.422 19.000 -0.074 0.000 1.337 273 A HN 0.075 nan 8.150 nan 0.000 0.400 274 L N 2.246 123.364 121.223 -0.174 0.000 2.292 274 L HA 0.637 4.977 4.340 0.001 0.000 0.284 274 L C -0.345 176.423 176.870 -0.170 0.000 1.065 274 L CA -0.058 54.655 54.840 -0.211 0.000 0.806 274 L CB 1.120 42.984 42.059 -0.325 0.000 1.175 274 L HN 0.640 nan 8.230 nan 0.000 0.431 275 L N 4.353 125.491 121.223 -0.142 0.000 2.329 275 L HA 0.538 4.879 4.340 0.001 0.000 0.279 275 L C -0.405 176.374 176.870 -0.151 0.000 1.014 275 L CA -0.051 54.712 54.840 -0.128 0.000 0.814 275 L CB 1.596 43.606 42.059 -0.081 0.000 1.257 275 L HN 0.402 nan 8.230 nan 0.000 0.424 276 I N 4.876 125.332 120.570 -0.190 0.000 2.312 276 I HA 0.295 4.465 4.170 0.001 0.000 0.290 276 I C -1.894 174.161 176.117 -0.103 0.000 1.008 276 I CA -1.739 59.409 61.300 -0.253 0.000 1.226 276 I CB 1.481 39.159 38.000 -0.536 0.000 1.371 276 I HN 0.409 nan 8.210 nan 0.000 0.468 277 P HA 0.106 nan 4.420 nan 0.000 0.269 277 P C 0.533 177.905 177.300 0.121 0.000 1.263 277 P CA -0.161 62.962 63.100 0.039 0.000 0.813 277 P CB 0.878 32.606 31.700 0.048 0.000 0.868 278 R N 2.868 123.442 120.500 0.124 0.000 2.143 278 R HA -0.173 4.167 4.340 0.001 0.000 0.239 278 R C 1.605 178.005 176.300 0.167 0.000 1.126 278 R CA 2.356 58.566 56.100 0.182 0.000 0.927 278 R CB -0.795 29.574 30.300 0.116 0.000 0.860 278 R HN 0.214 nan 8.270 nan 0.000 0.433 279 V N 0.986 120.963 119.914 0.104 0.000 2.282 279 V HA -0.244 3.877 4.120 0.001 0.000 0.249 279 V C 2.154 178.307 176.094 0.098 0.000 1.057 279 V CA 2.297 64.644 62.300 0.079 0.000 1.032 279 V CB -0.611 31.244 31.823 0.053 0.000 0.645 279 V HN 0.392 nan 8.190 nan 0.000 0.447 280 E N -1.229 119.042 120.200 0.119 0.000 2.150 280 E HA -0.207 4.144 4.350 0.001 0.000 0.193 280 E C 1.639 178.364 176.600 0.208 0.000 0.985 280 E CA 0.898 57.378 56.400 0.133 0.000 0.814 280 E CB -0.311 29.460 29.700 0.118 0.000 0.752 280 E HN 0.773 nan 8.360 nan 0.000 0.466 281 W N 0.840 122.148 121.300 0.013 0.000 3.377 281 W HA 0.226 4.887 4.660 0.001 0.000 0.277 281 W C 0.831 177.356 176.519 0.010 0.000 1.311 281 W CA 0.758 58.110 57.345 0.010 0.000 1.703 281 W CB -0.273 29.189 29.460 0.002 0.000 1.095 281 W HN 0.142 nan 8.180 nan 0.000 0.715 282 G N 0.685 109.511 108.800 0.044 0.000 2.249 282 G HA2 -0.346 3.615 3.960 0.001 0.000 0.273 282 G HA3 -0.346 3.615 3.960 0.001 0.000 0.273 282 G C 0.797 175.621 174.900 -0.127 0.000 1.036 282 G CA -0.022 45.040 45.100 -0.063 0.000 0.824 282 G HN 0.598 nan 8.290 nan 0.000 0.504 283 C N -2.511 116.763 119.300 -0.045 0.000 4.358 283 C HA 0.018 4.479 4.460 0.001 0.000 0.287 283 C C 2.433 177.297 174.990 -0.210 0.000 1.414 283 C CA 1.459 60.452 59.018 -0.042 0.000 1.949 283 C CB -1.687 26.028 27.740 -0.042 0.000 1.274 283 C HN 2.769 nan 8.230 nan 0.000 0.793 284 G N -1.405 107.033 108.800 -0.604 0.000 2.132 284 G HA2 -0.236 3.725 3.960 0.001 0.000 0.234 284 G HA3 -0.236 3.725 3.960 0.001 0.000 0.234 284 G C 0.163 174.517 174.900 -0.910 0.000 0.989 284 G CA 0.525 44.814 45.100 -1.351 0.000 0.676 284 G HN 0.594 nan 8.290 nan 0.000 0.522 285 M N -0.535 118.699 119.600 -0.610 0.000 2.300 285 M HA 0.444 4.924 4.480 0.001 0.000 0.313 285 M C 1.975 178.117 176.300 -0.263 0.000 0.988 285 M CA 0.552 55.620 55.300 -0.387 0.000 1.012 285 M CB 0.372 32.842 32.600 -0.217 0.000 1.586 285 M HN 0.595 nan 8.290 nan 0.000 0.562 286 A N -0.714 121.918 122.820 -0.313 0.000 2.235 286 A HA 0.001 4.321 4.320 0.001 0.000 0.208 286 A C 0.350 177.959 177.584 0.042 0.000 1.172 286 A CA 0.608 52.585 52.037 -0.099 0.000 0.786 286 A CB -0.903 18.052 19.000 -0.075 0.000 0.804 286 A HN 0.710 nan 8.150 nan 0.000 0.479 287 H N -1.567 117.405 119.070 -0.163 0.000 2.899 287 H HA -0.131 4.426 4.556 0.001 0.000 0.282 287 H C -0.280 175.060 175.328 0.020 0.000 1.198 287 H CA 1.296 57.306 56.048 -0.065 0.000 1.140 287 H CB -1.638 28.101 29.762 -0.039 0.000 1.317 287 H HN 0.576 nan 8.280 nan 0.000 0.375 288 K N 1.439 121.927 120.400 0.148 0.000 2.231 288 K HA 0.197 4.517 4.320 0.001 0.000 0.275 288 K C 0.048 176.858 176.600 0.350 0.000 1.105 288 K CA -0.164 56.284 56.287 0.268 0.000 0.931 288 K CB 0.876 33.601 32.500 0.376 0.000 1.296 288 K HN 0.115 nan 8.250 nan 0.000 0.446 289 T N 3.439 118.124 114.554 0.218 0.000 2.901 289 T HA 0.224 4.575 4.350 0.001 0.000 0.301 289 T C 0.467 175.252 174.700 0.142 0.000 1.012 289 T CA 0.010 62.219 62.100 0.183 0.000 1.135 289 T CB 0.443 69.386 68.868 0.125 0.000 0.936 289 T HN 0.336 nan 8.240 nan 0.000 0.539 290 I N 3.529 124.167 120.570 0.112 0.000 2.389 290 I HA 0.412 4.582 4.170 0.001 0.000 0.288 290 I C 0.214 176.351 176.117 0.033 0.000 0.999 290 I CA -0.739 60.584 61.300 0.039 0.000 1.129 290 I CB 1.375 39.349 38.000 -0.043 0.000 1.288 290 I HN 0.387 nan 8.210 nan 0.000 0.444 291 K N 3.933 124.352 120.400 0.031 0.000 2.350 291 K HA 0.911 5.231 4.320 0.001 0.000 0.241 291 K C -0.422 176.198 176.600 0.034 0.000 0.994 291 K CA -1.031 55.277 56.287 0.036 0.000 0.839 291 K CB 2.758 35.279 32.500 0.036 0.000 1.244 291 K HN 0.774 nan 8.250 nan 0.000 0.443 292 G N -0.369 108.464 108.800 0.056 0.000 2.716 292 G HA2 0.564 4.525 3.960 0.001 0.000 0.299 292 G HA3 0.564 4.525 3.960 0.001 0.000 0.299 292 G C -1.340 173.646 174.900 0.143 0.000 1.450 292 G CA -0.455 44.693 45.100 0.080 0.000 0.968 292 G HN 0.747 nan 8.290 nan 0.000 0.566 293 G N -0.152 108.768 108.800 0.200 0.000 2.616 293 G HA2 0.608 4.568 3.960 0.001 0.000 0.294 293 G HA3 0.608 4.568 3.960 0.001 0.000 0.294 293 G C -1.243 173.841 174.900 0.306 0.000 1.489 293 G CA -0.754 44.530 45.100 0.306 0.000 0.836 293 G HN 1.306 nan 8.290 nan 0.000 0.527 294 L N 1.606 122.956 121.223 0.212 0.000 2.506 294 L HA 0.437 4.777 4.340 0.001 0.000 0.281 294 L C 1.499 178.324 176.870 -0.075 0.000 1.228 294 L CA -0.651 54.224 54.840 0.057 0.000 0.850 294 L CB 0.200 42.265 42.059 0.010 0.000 1.110 294 L HN 0.917 nan 8.230 nan 0.000 0.496 295 C N 4.010 123.236 119.300 -0.125 0.000 2.657 295 C HA 0.391 4.851 4.460 0.001 0.000 0.420 295 C C -2.036 172.781 174.990 -0.289 0.000 1.323 295 C CA -1.486 57.389 59.018 -0.238 0.000 1.894 295 C CB -0.565 27.106 27.740 -0.116 0.000 2.681 295 C HN 0.733 nan 8.230 nan 0.000 0.613 296 P HA 0.485 nan 4.420 nan 0.000 0.272 296 P C 0.467 177.731 177.300 -0.060 0.000 1.223 296 P CA 0.699 63.682 63.100 -0.195 0.000 0.784 296 P CB 0.704 32.314 31.700 -0.150 0.000 0.923 297 G N -0.125 108.685 108.800 0.017 0.000 3.257 297 G HA2 0.700 4.661 3.960 0.001 0.000 0.205 297 G HA3 0.700 4.661 3.960 0.001 0.000 0.205 297 G C -0.278 174.764 174.900 0.237 0.000 1.234 297 G CA -0.581 44.573 45.100 0.089 0.000 0.918 297 G HN 0.797 nan 8.290 nan 0.000 0.602 298 G N -1.296 107.686 108.800 0.304 0.000 2.781 298 G HA2 -0.106 3.854 3.960 0.001 0.000 0.683 298 G HA3 -0.106 3.854 3.960 0.001 0.000 0.683 298 G C 0.757 175.771 174.900 0.190 0.000 1.390 298 G CA 0.648 46.015 45.100 0.444 0.000 0.850 298 G HN 0.887 nan 8.290 nan 0.000 0.557 299 R N -0.019 120.534 120.500 0.088 0.000 2.070 299 R HA -0.046 4.294 4.340 0.001 0.000 0.233 299 R C 2.768 179.087 176.300 0.033 0.000 1.137 299 R CA 2.254 58.385 56.100 0.053 0.000 0.945 299 R CB -0.373 29.951 30.300 0.040 0.000 0.845 299 R HN 0.730 nan 8.270 nan 0.000 0.430 300 L N 1.217 122.422 121.223 -0.031 0.000 2.012 300 L HA -0.175 4.166 4.340 0.001 0.000 0.210 300 L C 2.519 179.409 176.870 0.034 0.000 1.073 300 L CA 1.973 56.805 54.840 -0.014 0.000 0.748 300 L CB -0.643 41.379 42.059 -0.062 0.000 0.891 300 L HN 0.143 nan 8.230 nan 0.000 0.431 301 R N 0.171 120.706 120.500 0.058 0.000 2.080 301 R HA -0.108 4.233 4.340 0.001 0.000 0.236 301 R C 2.173 178.508 176.300 0.058 0.000 1.137 301 R CA 1.989 58.130 56.100 0.069 0.000 0.943 301 R CB -1.152 29.198 30.300 0.082 0.000 0.846 301 R HN 0.472 nan 8.270 nan 0.000 0.431 302 A N 0.574 123.431 122.820 0.061 0.000 1.908 302 A HA -0.192 4.129 4.320 0.001 0.000 0.218 302 A C 2.059 179.672 177.584 0.049 0.000 1.181 302 A CA 1.879 53.947 52.037 0.051 0.000 0.627 302 A CB -0.569 18.470 19.000 0.065 0.000 0.818 302 A HN 0.590 nan 8.150 nan 0.000 0.445 303 E N -0.796 119.439 120.200 0.058 0.000 2.072 303 E HA -0.154 4.197 4.350 0.001 0.000 0.191 303 E C 2.124 178.759 176.600 0.058 0.000 0.985 303 E CA 1.353 57.787 56.400 0.057 0.000 0.801 303 E CB -0.259 29.476 29.700 0.059 0.000 0.750 303 E HN 0.667 nan 8.360 nan 0.000 0.452 304 M N 0.478 120.116 119.600 0.064 0.000 2.117 304 M HA -0.160 4.320 4.480 0.001 0.000 0.262 304 M C 2.313 178.668 176.300 0.091 0.000 1.065 304 M CA 1.345 56.695 55.300 0.084 0.000 1.114 304 M CB -0.212 32.438 32.600 0.084 0.000 1.361 304 M HN 0.121 nan 8.290 nan 0.000 0.408 305 L N -0.695 120.565 121.223 0.063 0.000 2.056 305 L HA -0.202 4.138 4.340 0.001 0.000 0.207 305 L C 2.712 179.593 176.870 0.019 0.000 1.078 305 L CA 1.238 56.096 54.840 0.029 0.000 0.749 305 L CB -0.797 41.234 42.059 -0.046 0.000 0.901 305 L HN 0.343 nan 8.230 nan 0.000 0.433 306 R N 0.528 121.037 120.500 0.015 0.000 2.083 306 R HA -0.212 4.128 4.340 0.001 0.000 0.237 306 R C 1.798 178.090 176.300 -0.012 0.000 1.137 306 R CA 2.220 58.321 56.100 0.001 0.000 0.951 306 R CB -0.256 30.050 30.300 0.010 0.000 0.851 306 R HN 0.323 nan 8.270 nan 0.000 0.434 307 D N 0.277 120.687 120.400 0.017 0.000 2.178 307 D HA -0.173 4.468 4.640 0.001 0.000 0.201 307 D C 1.971 178.326 176.300 0.091 0.000 0.980 307 D CA 1.348 55.353 54.000 0.008 0.000 0.842 307 D CB -0.158 40.734 40.800 0.153 0.000 0.948 307 D HN 0.361 nan 8.370 nan 0.000 0.472 308 M N -0.014 119.675 119.600 0.148 0.000 2.117 308 M HA -0.125 4.356 4.480 0.001 0.000 0.262 308 M C 2.207 178.591 176.300 0.140 0.000 1.065 308 M CA 0.846 56.266 55.300 0.200 0.000 1.114 308 M CB -0.040 32.690 32.600 0.218 0.000 1.361 308 M HN -0.080 nan 8.290 nan 0.000 0.408 309 V N -0.419 119.533 119.914 0.063 0.000 2.307 309 V HA -0.197 3.923 4.120 0.001 0.000 0.245 309 V C 2.349 178.439 176.094 -0.006 0.000 1.045 309 V CA 1.435 63.758 62.300 0.039 0.000 1.024 309 V CB -0.670 31.157 31.823 0.007 0.000 0.651 309 V HN 0.259 nan 8.190 nan 0.000 0.449 310 V N -1.058 118.790 119.914 -0.110 0.000 2.332 310 V HA -0.261 3.860 4.120 0.001 0.000 0.248 310 V C 1.995 177.935 176.094 -0.257 0.000 1.055 310 V CA 1.896 64.046 62.300 -0.250 0.000 1.038 310 V CB -0.771 30.773 31.823 -0.464 0.000 0.651 310 V HN 0.600 nan 8.190 nan 0.000 0.450 311 Y N 0.200 120.530 120.300 0.051 0.000 2.470 311 Y HA 0.222 4.773 4.550 0.001 0.000 0.302 311 Y C 1.161 177.095 175.900 0.056 0.000 1.194 311 Y CA -0.648 57.481 58.100 0.049 0.000 1.271 311 Y CB -1.668 36.819 38.460 0.046 0.000 1.092 311 Y HN 0.455 nan 8.280 nan 0.000 0.513 312 N N -0.394 118.397 118.700 0.152 0.000 2.721 312 N HA -0.239 4.502 4.740 0.001 0.000 0.249 312 N C 0.775 176.374 175.510 0.148 0.000 1.072 312 N CA 0.211 53.341 53.050 0.135 0.000 0.710 312 N CB -0.341 38.215 38.487 0.115 0.000 0.993 312 N HN 0.176 nan 8.380 nan 0.000 0.547 313 R N -0.106 120.496 120.500 0.171 0.000 2.193 313 R HA 0.203 4.544 4.340 0.001 0.000 0.213 313 R C 0.642 177.052 176.300 0.184 0.000 1.055 313 R CA 0.565 56.763 56.100 0.164 0.000 0.995 313 R CB 0.160 30.571 30.300 0.186 0.000 0.893 313 R HN 0.311 nan 8.270 nan 0.000 0.459 314 V N 0.789 120.830 119.914 0.212 0.000 2.969 314 V HA 0.240 4.360 4.120 0.001 0.000 0.304 314 V C -1.952 174.304 176.094 0.270 0.000 1.192 314 V CA -1.069 61.395 62.300 0.273 0.000 0.962 314 V CB 2.687 34.712 31.823 0.337 0.000 1.045 314 V HN -0.026 nan 8.190 nan 0.000 0.428 315 D N 4.915 125.552 120.400 0.396 0.000 2.473 315 D HA 0.357 4.998 4.640 0.001 0.000 0.226 315 D C 0.953 177.496 176.300 0.404 0.000 1.089 315 D CA -0.202 54.013 54.000 0.358 0.000 0.883 315 D CB 1.129 42.175 40.800 0.411 0.000 1.029 315 D HN 0.534 nan 8.370 nan 0.000 0.517 316 L N 2.338 123.703 121.223 0.236 0.000 2.465 316 L HA -0.078 4.262 4.340 0.001 0.000 0.224 316 L C 2.319 179.276 176.870 0.145 0.000 1.145 316 L CA 0.545 55.495 54.840 0.183 0.000 0.834 316 L CB -0.445 41.653 42.059 0.066 0.000 0.944 316 L HN 0.359 nan 8.230 nan 0.000 0.451 317 S N -0.052 115.707 115.700 0.099 0.000 2.400 317 S HA -0.212 4.258 4.470 0.001 0.000 0.232 317 S C 1.892 176.486 174.600 -0.011 0.000 1.025 317 S CA 0.929 59.142 58.200 0.021 0.000 0.993 317 S CB -0.225 62.964 63.200 -0.017 0.000 0.808 317 S HN 0.242 nan 8.310 nan 0.000 0.478 318 K N 1.344 121.732 120.400 -0.021 0.000 2.360 318 K HA 0.239 4.559 4.320 0.001 0.000 0.201 318 K C 1.710 178.347 176.600 0.061 0.000 1.046 318 K CA 0.676 56.901 56.287 -0.103 0.000 0.945 318 K CB -0.571 31.698 32.500 -0.385 0.000 0.750 318 K HN 0.471 nan 8.250 nan 0.000 0.464 319 L N -0.216 121.093 121.223 0.144 0.000 2.270 319 L HA 0.026 4.366 4.340 0.001 0.000 0.210 319 L C 0.132 177.037 176.870 0.058 0.000 1.104 319 L CA 0.094 55.007 54.840 0.122 0.000 0.804 319 L CB 0.107 42.228 42.059 0.102 0.000 0.937 319 L HN -0.179 nan 8.230 nan 0.000 0.450 320 V N 0.590 120.520 119.914 0.028 0.000 2.389 320 V HA 0.050 4.170 4.120 0.001 0.000 0.264 320 V C 1.267 177.349 176.094 -0.020 0.000 1.049 320 V CA 0.380 62.683 62.300 0.005 0.000 0.932 320 V CB 0.712 32.526 31.823 -0.015 0.000 1.011 320 V HN 0.369 nan 8.190 nan 0.000 0.475 321 T N 0.640 115.205 114.554 0.018 0.000 3.023 321 T HA 0.170 4.520 4.350 0.001 0.000 0.249 321 T C 0.453 175.017 174.700 -0.226 0.000 1.050 321 T CA 0.308 62.382 62.100 -0.044 0.000 1.088 321 T CB 0.053 68.970 68.868 0.082 0.000 0.946 321 T HN 0.613 nan 8.240 nan 0.000 0.480 322 H N 0.025 118.999 119.070 -0.159 0.000 2.589 322 H HA 0.737 5.293 4.556 0.001 0.000 0.351 322 H C -1.344 173.759 175.328 -0.375 0.000 1.074 322 H CA -0.747 55.116 56.048 -0.308 0.000 1.203 322 H CB 2.096 31.672 29.762 -0.310 0.000 1.558 322 H HN 0.029 nan 8.280 nan 0.000 0.522 323 V N 4.335 124.007 119.914 -0.403 0.000 2.525 323 V HA 0.301 4.421 4.120 0.001 0.000 0.299 323 V C -1.091 174.735 176.094 -0.447 0.000 1.034 323 V CA -0.820 61.283 62.300 -0.329 0.000 0.863 323 V CB 0.601 32.318 31.823 -0.177 0.000 0.999 323 V HN 0.647 nan 8.190 nan 0.000 0.423 324 Y N 2.450 122.656 120.300 -0.158 0.000 2.487 324 Y HA 0.687 5.238 4.550 0.001 0.000 0.337 324 Y C 0.085 175.847 175.900 -0.230 0.000 1.076 324 Y CA -0.821 57.135 58.100 -0.239 0.000 1.115 324 Y CB 1.666 39.922 38.460 -0.340 0.000 1.235 324 Y HN 0.625 nan 8.280 nan 0.000 0.468 325 H N 0.167 119.279 119.070 0.070 0.000 2.547 325 H HA 0.635 5.191 4.556 0.001 0.000 0.342 325 H C -0.218 175.289 175.328 0.299 0.000 1.048 325 H CA -0.510 55.624 56.048 0.143 0.000 1.204 325 H CB 1.592 31.403 29.762 0.082 0.000 1.493 325 H HN 0.863 nan 8.280 nan 0.000 0.511 326 G N 2.219 111.220 108.800 0.335 0.000 3.363 326 G HA2 -0.216 3.744 3.960 0.001 0.000 0.685 326 G HA3 -0.216 3.744 3.960 0.001 0.000 0.685 326 G C 0.089 175.163 174.900 0.290 0.000 1.199 326 G CA -0.695 44.580 45.100 0.290 0.000 0.946 326 G HN 0.490 nan 8.290 nan 0.000 0.558 327 F N 1.586 121.561 119.950 0.043 0.000 2.111 327 F HA -0.156 4.372 4.527 0.001 0.000 0.300 327 F C 2.293 178.134 175.800 0.069 0.000 1.088 327 F CA 2.525 60.558 58.000 0.055 0.000 1.243 327 F CB 0.052 39.069 39.000 0.029 0.000 0.996 327 F HN 0.577 nan 8.300 nan 0.000 0.483 328 D N -1.298 119.066 120.400 -0.060 0.000 2.228 328 D HA -0.219 4.421 4.640 0.001 0.000 0.203 328 D C 1.786 177.959 176.300 -0.213 0.000 0.988 328 D CA 1.554 55.418 54.000 -0.226 0.000 0.864 328 D CB -0.677 39.911 40.800 -0.354 0.000 0.928 328 D HN 0.507 nan 8.370 nan 0.000 0.469 329 H N 0.067 119.052 119.070 -0.141 0.000 2.561 329 H HA 0.083 4.639 4.556 0.001 0.000 0.278 329 H C 2.126 177.180 175.328 -0.457 0.000 1.014 329 H CA -0.066 55.794 56.048 -0.315 0.000 1.211 329 H CB 0.040 29.618 29.762 -0.307 0.000 1.365 329 H HN 0.159 nan 8.280 nan 0.000 0.594 330 I N 0.523 120.858 120.570 -0.391 0.000 2.151 330 I HA -0.317 3.854 4.170 0.001 0.000 0.243 330 I C 2.550 178.114 176.117 -0.922 0.000 1.080 330 I CA 1.645 62.489 61.300 -0.759 0.000 1.339 330 I CB -0.242 37.079 38.000 -1.131 0.000 1.039 330 I HN 0.429 nan 8.210 nan 0.000 0.409 331 E N 1.165 120.747 120.200 -1.029 0.000 2.038 331 E HA -0.318 4.032 4.350 0.001 0.000 0.195 331 E C 2.146 178.510 176.600 -0.394 0.000 1.000 331 E CA 1.824 57.702 56.400 -0.871 0.000 0.803 331 E CB -0.113 29.311 29.700 -0.461 0.000 0.750 331 E HN 0.441 nan 8.360 nan 0.000 0.448 332 E N -0.256 119.743 120.200 -0.336 0.000 2.058 332 E HA -0.244 4.106 4.350 0.001 0.000 0.194 332 E C 1.952 178.380 176.600 -0.287 0.000 0.997 332 E CA 1.128 57.362 56.400 -0.275 0.000 0.801 332 E CB -0.202 29.301 29.700 -0.328 0.000 0.746 332 E HN 0.367 nan 8.360 nan 0.000 0.450 333 A N 0.870 123.464 122.820 -0.376 0.000 1.902 333 A HA -0.164 4.157 4.320 0.001 0.000 0.217 333 A C 2.109 179.606 177.584 -0.145 0.000 1.181 333 A CA 1.221 53.138 52.037 -0.199 0.000 0.623 333 A CB -0.578 18.331 19.000 -0.152 0.000 0.818 333 A HN 0.373 nan 8.150 nan 0.000 0.443 334 L N -0.220 120.885 121.223 -0.197 0.000 2.056 334 L HA -0.039 4.302 4.340 0.001 0.000 0.207 334 L C 2.271 179.131 176.870 -0.016 0.000 1.078 334 L CA 1.498 56.299 54.840 -0.065 0.000 0.749 334 L CB -0.490 41.559 42.059 -0.016 0.000 0.901 334 L HN 0.406 nan 8.230 nan 0.000 0.433 335 L N -1.496 119.700 121.223 -0.045 0.000 2.083 335 L HA -0.212 4.128 4.340 0.001 0.000 0.209 335 L C 2.465 179.291 176.870 -0.072 0.000 1.083 335 L CA 0.811 55.627 54.840 -0.040 0.000 0.752 335 L CB -0.688 41.351 42.059 -0.033 0.000 0.899 335 L HN 0.308 nan 8.230 nan 0.000 0.433 336 L N -0.566 120.608 121.223 -0.081 0.000 2.042 336 L HA -0.231 4.109 4.340 0.001 0.000 0.210 336 L C 2.481 179.297 176.870 -0.090 0.000 1.076 336 L CA 1.706 56.490 54.840 -0.093 0.000 0.749 336 L CB -0.331 41.660 42.059 -0.113 0.000 0.893 336 L HN 0.189 nan 8.230 nan 0.000 0.432 337 M N -0.693 118.865 119.600 -0.070 0.000 2.213 337 M HA -0.203 4.278 4.480 0.001 0.000 0.263 337 M C 2.188 178.458 176.300 -0.050 0.000 1.062 337 M CA 1.621 56.892 55.300 -0.048 0.000 1.105 337 M CB -0.407 32.184 32.600 -0.016 0.000 1.385 337 M HN 0.238 nan 8.290 nan 0.000 0.417 338 K N -0.681 119.672 120.400 -0.077 0.000 2.044 338 K HA -0.123 4.198 4.320 0.001 0.000 0.204 338 K C 1.115 177.635 176.600 -0.132 0.000 1.049 338 K CA 1.502 57.702 56.287 -0.145 0.000 0.945 338 K CB -0.066 32.252 32.500 -0.303 0.000 0.724 338 K HN 0.231 nan 8.250 nan 0.000 0.440 339 D N 1.133 121.466 120.400 -0.111 0.000 2.269 339 D HA -0.063 4.578 4.640 0.001 0.000 0.208 339 D C -0.225 176.042 176.300 -0.056 0.000 0.963 339 D CA 0.617 54.567 54.000 -0.083 0.000 0.864 339 D CB 0.089 40.847 40.800 -0.069 0.000 0.936 339 D HN 0.153 nan 8.370 nan 0.000 0.505 340 K N 1.036 121.404 120.400 -0.053 0.000 3.689 340 K HA -0.130 4.190 4.320 0.001 0.000 0.276 340 K C -2.385 174.202 176.600 -0.022 0.000 0.932 340 K CA -0.016 56.251 56.287 -0.035 0.000 0.758 340 K CB -0.922 31.567 32.500 -0.019 0.000 1.500 340 K HN 0.295 nan 8.250 nan 0.000 0.448 341 P HA -0.051 nan 4.420 nan 0.000 0.271 341 P C 0.306 177.617 177.300 0.019 0.000 1.218 341 P CA -0.109 62.991 63.100 -0.001 0.000 0.780 341 P CB 0.908 32.611 31.700 0.003 0.000 0.901 342 K N 1.639 122.055 120.400 0.027 0.000 2.242 342 K HA -0.219 4.101 4.320 0.001 0.000 0.206 342 K C 0.682 177.310 176.600 0.047 0.000 1.045 342 K CA 2.197 58.504 56.287 0.033 0.000 0.930 342 K CB -1.299 31.218 32.500 0.028 0.000 0.726 342 K HN 0.448 nan 8.250 nan 0.000 0.462 343 D N -0.257 120.185 120.400 0.071 0.000 2.427 343 D HA 0.127 4.768 4.640 0.001 0.000 0.224 343 D C -0.466 175.944 176.300 0.184 0.000 1.157 343 D CA -0.500 53.558 54.000 0.097 0.000 0.828 343 D CB -0.182 40.666 40.800 0.080 0.000 0.974 343 D HN 0.234 nan 8.370 nan 0.000 0.498 344 L N -0.002 121.298 121.223 0.129 0.000 2.322 344 L HA 0.486 4.827 4.340 0.001 0.000 0.281 344 L C -0.119 176.793 176.870 0.070 0.000 1.014 344 L CA -0.499 54.407 54.840 0.110 0.000 0.815 344 L CB 1.396 43.420 42.059 -0.059 0.000 1.247 344 L HN -0.040 nan 8.230 nan 0.000 0.421 345 I N 1.905 122.527 120.570 0.086 0.000 3.818 345 I HA 0.276 4.446 4.170 0.001 0.000 0.242 345 I C 0.206 176.350 176.117 0.046 0.000 1.111 345 I CA -0.329 61.009 61.300 0.063 0.000 1.576 345 I CB 0.247 38.292 38.000 0.074 0.000 1.572 345 I HN 0.429 nan 8.210 nan 0.000 0.450 346 K N 1.150 121.584 120.400 0.057 0.000 2.477 346 K HA 0.735 5.056 4.320 0.001 0.000 0.255 346 K C -1.415 175.215 176.600 0.050 0.000 0.952 346 K CA -0.605 55.702 56.287 0.034 0.000 0.826 346 K CB 2.948 35.462 32.500 0.024 0.000 1.331 346 K HN 0.182 nan 8.250 nan 0.000 0.437 347 A N 1.569 124.407 122.820 0.030 0.000 2.355 347 A HA 0.668 4.988 4.320 0.001 0.000 0.317 347 A C -1.029 176.578 177.584 0.038 0.000 1.094 347 A CA -0.661 51.405 52.037 0.048 0.000 0.764 347 A CB 1.289 20.333 19.000 0.073 0.000 1.230 347 A HN 0.316 nan 8.150 nan 0.000 0.448 348 V N 2.539 122.462 119.914 0.015 0.000 2.540 348 V HA 0.428 4.548 4.120 0.001 0.000 0.302 348 V C -0.480 175.622 176.094 0.013 0.000 1.035 348 V CA -0.550 61.753 62.300 0.005 0.000 0.873 348 V CB 1.826 33.633 31.823 -0.026 0.000 0.992 348 V HN 0.650 nan 8.190 nan 0.000 0.428 349 V N 6.372 126.306 119.914 0.033 0.000 2.311 349 V HA 0.437 4.557 4.120 0.001 0.000 0.275 349 V C 0.011 176.111 176.094 0.011 0.000 1.022 349 V CA -0.285 62.046 62.300 0.051 0.000 0.830 349 V CB 1.227 33.076 31.823 0.044 0.000 1.012 349 V HN 0.653 nan 8.190 nan 0.000 0.452 350 I N 6.090 126.598 120.570 -0.103 0.000 2.312 350 I HA 0.236 4.407 4.170 0.001 0.000 0.291 350 I C 0.105 176.217 176.117 -0.008 0.000 1.031 350 I CA -0.327 60.901 61.300 -0.120 0.000 1.293 350 I CB 1.192 38.989 38.000 -0.338 0.000 1.403 350 I HN 0.409 nan 8.210 nan 0.000 0.484 351 L N 0.000 121.255 121.223 0.053 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.885 54.840 0.074 0.000 0.813 351 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502