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 2gtt_1_N DATA FIRST_RESID 6 DATA SEQUENCE IVFKVNNQVV SLKPEIIVDQ HEYKYPAIKD LKKPCITLGK APDLNKAYKS DATA SEQUENCE VLSGMSAAKL DPDDVCSYLA AAMQFFEGTC PEDWTSYGIV IARKGDKIXX DATA SEQUENCE XXXXXXXXXX VEGNWALTGG MELTRDPTVP EHASLVGLLL SLYRLSKISG DATA SEQUENCE QNTGNYKTNI ADRIEQIFET APFVKIVEHH XXXTTHKMCA NWSTIPNFRF DATA SEQUENCE LAGTYDMFFS RIEHLYSAIR VGTVVTAYED CSGLVSFTGF IKQINLTARE DATA SEQUENCE AILYFFHKNF EEEIRRMFEP GQETAVPHSY FIHFRSLGLS GKSPYSSNAV DATA SEQUENCE GHVFNLIHFV GCYMGQVRSL NATVIAACAP HEMSVLGGYL GEEFFGKGTF DATA SEQUENCE ERRFFRDEKE LQEYEAAELT XXXXXXXXXX XXXXXXXXXX XXXTRSPEAV DATA SEQUENCE YTRIMMNGGR LKRSHIRRYV SVSSNHQARP NSFAEFLNKT YSS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.849 176.117 -0.446 0.000 1.063 6 I CA 0.000 61.106 61.300 -0.324 0.000 1.566 6 I CB 0.000 37.804 38.000 -0.327 0.000 1.214 7 V N 1.007 120.558 119.914 -0.605 0.000 2.932 7 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 7 V C -1.565 174.180 176.094 -0.583 0.000 1.147 7 V CA -0.274 61.735 62.300 -0.485 0.000 0.951 7 V CB 1.970 33.670 31.823 -0.205 0.000 1.031 7 V HN 0.516 nan 8.190 nan 0.000 0.426 8 F N 2.102 122.055 119.950 0.005 0.000 2.532 8 F HA 0.716 5.243 4.527 -0.000 0.000 0.321 8 F C -0.020 175.782 175.800 0.003 0.000 1.089 8 F CA -0.948 57.055 58.000 0.004 0.000 0.926 8 F CB 2.194 41.197 39.000 0.004 0.000 1.168 8 F HN 0.212 nan 8.300 nan 0.000 0.459 9 K N 2.105 122.618 120.400 0.187 0.000 2.425 9 K HA 0.510 4.830 4.320 -0.000 0.000 0.259 9 K C -0.200 176.446 176.600 0.075 0.000 0.978 9 K CA -0.386 55.960 56.287 0.098 0.000 0.883 9 K CB 1.568 34.105 32.500 0.063 0.000 1.110 9 K HN 0.367 nan 8.250 nan 0.000 0.436 10 V N 1.596 121.545 119.914 0.059 0.000 4.769 10 V HA 0.226 4.346 4.120 -0.000 0.000 0.212 10 V C 0.133 176.244 176.094 0.028 0.000 1.136 10 V CA -0.370 61.953 62.300 0.038 0.000 0.980 10 V CB 0.028 31.870 31.823 0.031 0.000 1.137 10 V HN 0.925 nan 8.190 nan 0.000 0.341 11 N N -0.164 118.548 118.700 0.020 0.000 4.389 11 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 11 N C -0.825 174.691 175.510 0.011 0.000 1.101 11 N CA -0.250 52.809 53.050 0.015 0.000 1.036 11 N CB 0.675 39.170 38.487 0.014 0.000 1.596 11 N HN 0.460 nan 8.380 nan 0.000 0.880 12 N N 1.408 120.114 118.700 0.010 0.000 1.827 12 N HA 0.217 4.957 4.740 -0.000 0.000 0.242 12 N C 0.841 176.355 175.510 0.006 0.000 1.168 12 N CA 0.689 53.744 53.050 0.008 0.000 0.976 12 N CB -0.019 38.472 38.487 0.008 0.000 1.324 12 N HN 0.514 nan 8.380 nan 0.000 0.418 13 Q N -0.357 119.447 119.800 0.006 0.000 2.396 13 Q HA 0.192 4.532 4.340 -0.000 0.000 0.209 13 Q C 0.958 176.961 176.000 0.005 0.000 0.906 13 Q CA 0.096 55.901 55.803 0.005 0.000 0.927 13 Q CB 0.414 29.154 28.738 0.004 0.000 1.069 13 Q HN 0.432 nan 8.270 nan 0.000 0.523 14 V N -5.319 114.599 119.914 0.006 0.000 5.886 14 V HA 0.593 4.713 4.120 -0.000 0.000 0.121 14 V C 0.117 176.216 176.094 0.009 0.000 1.034 14 V CA -0.622 61.682 62.300 0.007 0.000 1.307 14 V CB 0.361 32.187 31.823 0.006 0.000 2.430 14 V HN -0.243 nan 8.190 nan 0.000 0.319 15 V N 0.271 120.191 119.914 0.010 0.000 2.888 15 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 15 V C -0.736 175.366 176.094 0.013 0.000 1.114 15 V CA -0.032 62.275 62.300 0.012 0.000 0.940 15 V CB 2.056 33.887 31.823 0.012 0.000 1.021 15 V HN 0.819 nan 8.190 nan 0.000 0.426 16 S N 3.634 119.345 115.700 0.018 0.000 2.599 16 S HA 0.946 5.416 4.470 -0.000 0.000 0.294 16 S C -1.228 173.387 174.600 0.025 0.000 1.094 16 S CA -0.650 57.562 58.200 0.019 0.000 0.931 16 S CB 1.914 65.126 63.200 0.020 0.000 1.093 16 S HN 0.766 nan 8.310 nan 0.000 0.488 17 L N 0.281 121.517 121.223 0.022 0.000 2.482 17 L HA 0.880 5.220 4.340 -0.000 0.000 0.263 17 L C -1.079 175.803 176.870 0.019 0.000 0.957 17 L CA -0.764 54.089 54.840 0.022 0.000 0.836 17 L CB 1.462 43.526 42.059 0.009 0.000 1.324 17 L HN 0.720 nan 8.230 nan 0.000 0.406 18 K N 0.808 121.224 120.400 0.026 0.000 2.568 18 K HA 0.788 5.108 4.320 -0.000 0.000 0.273 18 K C -3.333 173.277 176.600 0.017 0.000 0.951 18 K CA -1.568 54.732 56.287 0.022 0.000 0.854 18 K CB 2.405 34.926 32.500 0.035 0.000 1.424 18 K HN 0.404 nan 8.250 nan 0.000 0.427 19 P HA 0.349 nan 4.420 nan 0.000 0.283 19 P C -1.201 176.120 177.300 0.035 0.000 1.271 19 P CA -0.566 62.530 63.100 -0.007 0.000 0.841 19 P CB 0.693 32.382 31.700 -0.020 0.000 1.122 20 E N 0.681 120.910 120.200 0.049 0.000 2.916 20 E HA 0.245 4.595 4.350 -0.000 0.000 0.217 20 E C -0.319 176.310 176.600 0.049 0.000 1.100 20 E CA -0.370 56.074 56.400 0.073 0.000 0.891 20 E CB -0.646 29.134 29.700 0.134 0.000 1.311 20 E HN 0.387 nan 8.360 nan 0.000 0.421 21 I N -0.549 120.039 120.570 0.030 0.000 2.907 21 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 21 I C -0.499 175.630 176.117 0.021 0.000 1.189 21 I CA 0.383 61.695 61.300 0.020 0.000 1.376 21 I CB -0.066 37.941 38.000 0.012 0.000 1.420 21 I HN 0.128 nan 8.210 nan 0.000 0.544 22 I N 7.761 128.344 120.570 0.021 0.000 2.420 22 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 22 I C 0.219 176.339 176.117 0.006 0.000 1.019 22 I CA -0.725 60.586 61.300 0.018 0.000 1.130 22 I CB 1.417 39.435 38.000 0.030 0.000 1.262 22 I HN 0.478 nan 8.210 nan 0.000 0.454 23 V N 8.447 128.360 119.914 -0.003 0.000 2.720 23 V HA 0.159 4.279 4.120 -0.000 0.000 0.307 23 V C -0.426 175.650 176.094 -0.029 0.000 1.071 23 V CA 0.926 63.217 62.300 -0.016 0.000 1.199 23 V CB 0.291 32.104 31.823 -0.017 0.000 0.900 23 V HN 0.992 nan 8.190 nan 0.000 0.494 24 D N 3.281 123.651 120.400 -0.051 0.000 3.020 24 D HA 0.395 5.035 4.640 -0.000 0.000 0.268 24 D C -1.302 174.915 176.300 -0.139 0.000 1.078 24 D CA -0.679 53.263 54.000 -0.097 0.000 0.725 24 D CB 1.016 41.761 40.800 -0.092 0.000 1.639 24 D HN 0.579 nan 8.370 nan 0.000 0.455 25 Q N -0.492 119.167 119.800 -0.236 0.000 2.832 25 Q HA 0.578 4.918 4.340 -0.000 0.000 0.331 25 Q C -0.668 175.052 176.000 -0.468 0.000 0.833 25 Q CA -0.649 55.003 55.803 -0.252 0.000 0.794 25 Q CB 1.274 29.945 28.738 -0.112 0.000 1.387 25 Q HN 0.557 nan 8.270 nan 0.000 0.508 26 H N -0.315 118.729 119.070 -0.043 0.000 5.025 26 H HA 0.374 4.930 4.556 -0.000 0.000 0.095 26 H C -0.568 174.618 175.328 -0.237 0.000 1.287 26 H CA 0.997 56.995 56.048 -0.084 0.000 0.619 26 H CB 0.357 30.135 29.762 0.026 0.000 1.585 26 H HN 0.796 nan 8.280 nan 0.000 0.173 27 E N 0.846 121.035 120.200 -0.019 0.000 7.468 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.282 27 E C -2.046 174.344 176.600 -0.349 0.000 0.816 27 E CA 0.458 56.778 56.400 -0.133 0.000 1.479 27 E CB -1.593 28.011 29.700 -0.160 0.000 0.915 27 E HN 0.565 nan 8.360 nan 0.000 0.264 28 Y N 2.864 123.182 120.300 0.030 0.000 2.358 28 Y HA 0.388 4.938 4.550 -0.000 0.000 0.324 28 Y C 0.185 176.053 175.900 -0.054 0.000 1.123 28 Y CA -1.063 57.001 58.100 -0.059 0.000 1.067 28 Y CB 1.414 39.782 38.460 -0.154 0.000 1.230 28 Y HN 0.232 nan 8.280 nan 0.000 0.429 29 K N 3.236 123.692 120.400 0.093 0.000 2.164 29 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 29 K C -1.254 175.352 176.600 0.009 0.000 0.951 29 K CA -0.813 55.547 56.287 0.122 0.000 0.844 29 K CB 2.034 34.607 32.500 0.121 0.000 1.099 29 K HN 0.510 nan 8.250 nan 0.000 0.435 30 Y N 1.032 121.398 120.300 0.109 0.000 2.480 30 Y HA 0.238 4.788 4.550 -0.000 0.000 0.323 30 Y C -1.289 174.632 175.900 0.034 0.000 1.267 30 Y CA -2.106 56.041 58.100 0.077 0.000 1.336 30 Y CB 0.369 38.871 38.460 0.069 0.000 1.361 30 Y HN 0.433 nan 8.280 nan 0.000 0.518 31 P HA 0.197 nan 4.420 nan 0.000 0.254 31 P C -0.637 176.729 177.300 0.110 0.000 1.494 31 P CA -0.197 62.912 63.100 0.016 0.000 0.961 31 P CB -0.256 31.228 31.700 -0.360 0.000 1.493 32 A N 0.810 123.717 122.820 0.144 0.000 2.565 32 A HA 0.114 4.434 4.320 -0.000 0.000 0.237 32 A C 0.290 177.928 177.584 0.090 0.000 1.053 32 A CA 0.302 52.409 52.037 0.116 0.000 0.755 32 A CB -0.513 18.545 19.000 0.098 0.000 0.980 32 A HN 0.182 nan 8.150 nan 0.000 0.506 33 I N 3.525 124.150 120.570 0.092 0.000 2.312 33 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 33 I C 1.319 177.467 176.117 0.051 0.000 1.008 33 I CA -0.528 60.791 61.300 0.032 0.000 1.226 33 I CB 1.418 39.422 38.000 0.007 0.000 1.371 33 I HN 0.850 nan 8.210 nan 0.000 0.468 34 K N 3.686 124.093 120.400 0.013 0.000 1.965 34 K HA -0.102 4.218 4.320 -0.000 0.000 0.214 34 K C 0.001 176.661 176.600 0.100 0.000 1.046 34 K CA 1.850 58.166 56.287 0.049 0.000 0.944 34 K CB 0.142 32.657 32.500 0.025 0.000 0.726 34 K HN 0.658 nan 8.250 nan 0.000 0.441 35 D N -1.050 119.351 120.400 0.002 0.000 3.198 35 D HA 0.302 4.942 4.640 -0.000 0.000 0.237 35 D C -1.832 174.302 176.300 -0.277 0.000 1.468 35 D CA -0.048 54.056 54.000 0.174 0.000 0.948 35 D CB -0.323 40.711 40.800 0.389 0.000 1.479 35 D HN 0.092 nan 8.370 nan 0.000 0.611 36 L N 1.226 121.671 121.223 -1.297 0.000 2.735 36 L HA 0.322 4.662 4.340 -0.000 0.000 0.258 36 L C 0.231 176.228 176.870 -1.455 0.000 0.920 36 L CA -0.806 53.235 54.840 -1.333 0.000 0.958 36 L CB 1.928 43.680 42.059 -0.511 0.000 1.499 36 L HN -0.084 nan 8.230 nan 0.000 0.441 37 K N 1.098 120.779 120.400 -1.198 0.000 2.284 37 K HA 0.262 4.582 4.320 -0.000 0.000 0.243 37 K C -0.141 176.282 176.600 -0.296 0.000 1.075 37 K CA -0.509 55.533 56.287 -0.408 0.000 0.868 37 K CB 0.424 32.968 32.500 0.073 0.000 1.157 37 K HN 0.332 nan 8.250 nan 0.000 0.512 38 K N 2.676 122.987 120.400 -0.149 0.000 2.250 38 K HA 0.231 4.551 4.320 -0.000 0.000 0.285 38 K C -2.400 174.253 176.600 0.087 0.000 1.097 38 K CA -1.674 54.605 56.287 -0.014 0.000 0.913 38 K CB 0.934 33.476 32.500 0.071 0.000 1.179 38 K HN 0.323 nan 8.250 nan 0.000 0.462 39 P HA 0.311 nan 4.420 nan 0.000 0.280 39 P C -0.654 176.443 177.300 -0.339 0.000 1.272 39 P CA -0.788 62.236 63.100 -0.127 0.000 0.819 39 P CB 1.096 32.733 31.700 -0.105 0.000 1.122 40 C N 2.058 121.161 119.300 -0.329 0.000 3.097 40 C HA 0.381 4.841 4.460 -0.000 0.000 0.422 40 C C -0.806 174.055 174.990 -0.214 0.000 0.999 40 C CA -0.530 58.217 59.018 -0.453 0.000 1.235 40 C CB -0.827 26.363 27.740 -0.915 0.000 1.615 40 C HN 0.484 nan 8.230 nan 0.000 0.553 41 I N 5.702 126.182 120.570 -0.150 0.000 2.206 41 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 41 I C 1.383 177.472 176.117 -0.047 0.000 1.156 41 I CA 0.328 61.583 61.300 -0.076 0.000 1.356 41 I CB 0.417 38.383 38.000 -0.057 0.000 1.494 41 I HN 0.772 nan 8.210 nan 0.000 0.601 42 T N 3.997 118.534 114.554 -0.028 0.000 3.040 42 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 42 T C 0.883 175.601 174.700 0.030 0.000 1.064 42 T CA -0.204 61.903 62.100 0.011 0.000 1.110 42 T CB 0.034 68.930 68.868 0.047 0.000 0.921 42 T HN 0.313 nan 8.240 nan 0.000 0.480 43 L N 1.211 122.452 121.223 0.030 0.000 4.122 43 L HA 0.006 4.346 4.340 -0.000 0.000 0.514 43 L C 1.145 178.051 176.870 0.060 0.000 1.153 43 L CA 1.672 56.538 54.840 0.044 0.000 0.612 43 L CB 0.272 42.348 42.059 0.027 0.000 0.786 43 L HN 0.373 nan 8.230 nan 0.000 0.977 44 G N 2.465 111.320 108.800 0.092 0.000 4.195 44 G HA2 0.080 4.040 3.960 -0.000 0.000 0.150 44 G HA3 0.080 4.040 3.960 -0.000 0.000 0.150 44 G C -0.039 174.953 174.900 0.154 0.000 1.058 44 G CA 0.143 45.317 45.100 0.123 0.000 0.859 44 G HN 0.647 nan 8.290 nan 0.000 0.547 45 K N -0.690 119.792 120.400 0.136 0.000 6.951 45 K HA 0.121 4.441 4.320 -0.000 0.000 0.575 45 K C -0.593 176.070 176.600 0.104 0.000 2.580 45 K CA 0.633 56.979 56.287 0.098 0.000 2.030 45 K CB -0.816 31.721 32.500 0.062 0.000 2.303 45 K HN 1.512 nan 8.250 nan 0.000 0.183 46 A N 2.669 125.489 122.820 -0.001 0.000 2.517 46 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 46 A C -2.538 174.922 177.584 -0.208 0.000 1.050 46 A CA -1.065 50.860 52.037 -0.187 0.000 0.694 46 A CB 1.322 20.182 19.000 -0.233 0.000 1.277 46 A HN 0.390 nan 8.150 nan 0.000 0.400 47 P HA 0.325 nan 4.420 nan 0.000 0.342 47 P C 0.385 177.589 177.300 -0.161 0.000 1.369 47 P CA -0.108 62.873 63.100 -0.199 0.000 0.800 47 P CB 0.551 32.127 31.700 -0.207 0.000 1.884 48 D N -0.687 119.649 120.400 -0.108 0.000 2.191 48 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 48 D C 0.977 177.266 176.300 -0.019 0.000 1.006 48 D CA 0.683 54.664 54.000 -0.031 0.000 0.910 48 D CB -0.504 40.283 40.800 -0.022 0.000 1.031 48 D HN 0.069 nan 8.370 nan 0.000 0.447 49 L N 2.202 123.404 121.223 -0.035 0.000 2.544 49 L HA 0.111 4.451 4.340 -0.000 0.000 0.240 49 L C 1.141 177.994 176.870 -0.028 0.000 1.421 49 L CA -0.019 54.819 54.840 -0.004 0.000 1.206 49 L CB -0.557 41.508 42.059 0.011 0.000 1.463 49 L HN 0.138 nan 8.230 nan 0.000 0.437 50 N N -0.415 118.240 118.700 -0.075 0.000 2.356 50 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 50 N C 1.721 177.307 175.510 0.127 0.000 1.075 50 N CA -0.186 52.852 53.050 -0.020 0.000 0.889 50 N CB 0.411 38.696 38.487 -0.337 0.000 0.999 50 N HN 0.356 nan 8.380 nan 0.000 0.464 51 K N 2.525 122.941 120.400 0.027 0.000 2.009 51 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 51 K C 1.970 178.589 176.600 0.033 0.000 1.049 51 K CA 1.355 57.638 56.287 -0.006 0.000 0.929 51 K CB -0.309 32.213 32.500 0.037 0.000 0.714 51 K HN 0.051 nan 8.250 nan 0.000 0.440 52 A N 0.884 123.741 122.820 0.062 0.000 1.869 52 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 52 A C 2.231 179.874 177.584 0.097 0.000 1.203 52 A CA 2.097 54.175 52.037 0.068 0.000 0.638 52 A CB -1.243 17.803 19.000 0.077 0.000 0.831 52 A HN 0.592 nan 8.150 nan 0.000 0.450 53 Y N 1.764 122.116 120.300 0.087 0.000 2.036 53 Y HA -0.319 4.231 4.550 -0.000 0.000 0.273 53 Y C 2.490 178.448 175.900 0.096 0.000 1.135 53 Y CA 2.805 60.984 58.100 0.131 0.000 1.106 53 Y CB -0.617 38.006 38.460 0.273 0.000 0.976 53 Y HN 0.442 nan 8.280 nan 0.000 0.483 54 K N -0.314 119.972 120.400 -0.190 0.000 2.113 54 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 54 K C 2.192 178.615 176.600 -0.295 0.000 1.047 54 K CA 1.803 57.868 56.287 -0.370 0.000 0.928 54 K CB -0.809 31.710 32.500 0.032 0.000 0.716 54 K HN 0.258 nan 8.250 nan 0.000 0.446 55 S N 0.701 116.302 115.700 -0.166 0.000 2.641 55 S HA -0.001 4.469 4.470 -0.000 0.000 0.239 55 S C 0.595 175.111 174.600 -0.140 0.000 0.972 55 S CA 0.269 58.391 58.200 -0.131 0.000 0.954 55 S CB -0.370 62.786 63.200 -0.074 0.000 0.767 55 S HN 0.258 nan 8.310 nan 0.000 0.539 56 V N 2.434 122.218 119.914 -0.217 0.000 3.021 56 V HA 0.238 4.358 4.120 -0.000 0.000 0.385 56 V C 1.345 177.334 176.094 -0.175 0.000 1.303 56 V CA 0.022 62.212 62.300 -0.185 0.000 1.471 56 V CB -0.169 31.536 31.823 -0.196 0.000 1.419 56 V HN 0.495 nan 8.190 nan 0.000 0.551 57 L N -0.146 120.991 121.223 -0.143 0.000 2.201 57 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 57 L C 2.470 179.305 176.870 -0.059 0.000 1.105 57 L CA 1.053 55.837 54.840 -0.094 0.000 0.775 57 L CB 0.091 42.099 42.059 -0.084 0.000 0.913 57 L HN 0.489 nan 8.230 nan 0.000 0.440 58 S N -0.410 115.251 115.700 -0.065 0.000 2.370 58 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 58 S C 1.192 175.767 174.600 -0.042 0.000 1.033 58 S CA 1.090 59.261 58.200 -0.048 0.000 1.011 58 S CB -0.345 62.825 63.200 -0.050 0.000 0.852 58 S HN 0.560 nan 8.310 nan 0.000 0.457 59 G N 3.032 111.802 108.800 -0.050 0.000 3.058 59 G HA2 0.392 4.352 3.960 -0.000 0.000 0.316 59 G HA3 0.392 4.352 3.960 -0.000 0.000 0.316 59 G C 0.443 175.322 174.900 -0.035 0.000 0.951 59 G CA -0.751 44.325 45.100 -0.039 0.000 1.535 59 G HN 0.330 nan 8.290 nan 0.000 0.500 60 M N 1.589 121.176 119.600 -0.021 0.000 3.613 60 M HA -0.028 4.452 4.480 -0.000 0.000 0.182 60 M C -0.195 176.110 176.300 0.009 0.000 1.976 60 M CA 0.620 55.918 55.300 -0.004 0.000 1.865 60 M CB -2.327 30.271 32.600 -0.004 0.000 1.497 60 M HN 0.648 nan 8.290 nan 0.000 0.501 61 S N 0.046 115.756 115.700 0.016 0.000 2.467 61 S HA 0.784 5.254 4.470 -0.000 0.000 0.320 61 S C -0.874 173.757 174.600 0.051 0.000 0.940 61 S CA -0.492 57.730 58.200 0.036 0.000 0.896 61 S CB 0.247 63.450 63.200 0.005 0.000 1.172 61 S HN 1.180 nan 8.310 nan 0.000 0.450 62 A N 2.401 125.331 122.820 0.184 0.000 2.389 62 A HA 1.092 5.412 4.320 -0.000 0.000 0.293 62 A C 0.491 178.250 177.584 0.291 0.000 1.186 62 A CA -0.434 51.747 52.037 0.240 0.000 0.828 62 A CB 1.018 20.166 19.000 0.247 0.000 1.369 62 A HN 1.922 nan 8.150 nan 0.000 0.446 63 A N -0.241 122.786 122.820 0.345 0.000 2.611 63 A HA 0.648 4.968 4.320 -0.000 0.000 0.208 63 A C 0.619 178.298 177.584 0.158 0.000 1.958 63 A CA 0.666 52.794 52.037 0.152 0.000 1.718 63 A CB 0.121 19.146 19.000 0.041 0.000 1.357 63 A HN 1.061 nan 8.150 nan 0.000 0.428 64 K N -0.745 119.692 120.400 0.061 0.000 2.684 64 K HA 0.417 4.737 4.320 -0.000 0.000 0.189 64 K C -0.589 176.002 176.600 -0.014 0.000 1.154 64 K CA -0.061 56.261 56.287 0.058 0.000 1.109 64 K CB 0.164 32.669 32.500 0.009 0.000 0.826 64 K HN 0.174 nan 8.250 nan 0.000 0.501 65 L N 1.219 122.405 121.223 -0.061 0.000 2.477 65 L HA 0.166 4.506 4.340 -0.000 0.000 0.220 65 L C 0.919 177.864 176.870 0.125 0.000 1.106 65 L CA 1.067 55.767 54.840 -0.233 0.000 0.851 65 L CB -0.183 41.427 42.059 -0.748 0.000 0.994 65 L HN 0.151 nan 8.230 nan 0.000 0.462 66 D N 0.321 120.836 120.400 0.191 0.000 2.077 66 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 66 D C -0.555 175.871 176.300 0.211 0.000 0.986 66 D CA 1.236 55.356 54.000 0.199 0.000 0.829 66 D CB -1.735 39.117 40.800 0.087 0.000 0.983 66 D HN 0.124 nan 8.370 nan 0.000 0.453 67 P HA -0.190 nan 4.420 nan 0.000 0.218 67 P C 0.917 178.348 177.300 0.218 0.000 1.150 67 P CA 1.492 64.734 63.100 0.236 0.000 0.841 67 P CB 0.030 31.858 31.700 0.213 0.000 0.784 68 D N -1.226 119.305 120.400 0.219 0.000 2.123 68 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 68 D C 1.677 178.155 176.300 0.296 0.000 0.976 68 D CA 1.221 55.384 54.000 0.271 0.000 0.831 68 D CB -0.528 40.485 40.800 0.355 0.000 0.974 68 D HN 0.127 nan 8.370 nan 0.000 0.469 69 D N -0.542 120.058 120.400 0.332 0.000 2.106 69 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 69 D C 2.100 178.508 176.300 0.180 0.000 0.977 69 D CA 1.074 55.211 54.000 0.228 0.000 0.844 69 D CB -0.245 40.690 40.800 0.226 0.000 1.002 69 D HN -0.040 nan 8.370 nan 0.000 0.461 70 V N 0.153 120.170 119.914 0.171 0.000 2.527 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 70 V C 2.619 178.901 176.094 0.313 0.000 1.081 70 V CA 1.742 64.136 62.300 0.157 0.000 1.092 70 V CB -0.505 31.390 31.823 0.121 0.000 0.673 70 V HN 0.663 nan 8.190 nan 0.000 0.470 71 C N 0.087 119.549 119.300 0.271 0.000 2.507 71 C HA -0.031 4.429 4.460 -0.000 0.000 0.280 71 C C 3.279 178.374 174.990 0.174 0.000 1.345 71 C CA 0.839 60.001 59.018 0.240 0.000 1.736 71 C CB -0.873 26.986 27.740 0.199 0.000 2.060 71 C HN 0.740 nan 8.230 nan 0.000 0.498 72 S N 0.119 115.920 115.700 0.168 0.000 2.370 72 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 72 S C 1.838 176.521 174.600 0.139 0.000 1.033 72 S CA 1.717 59.992 58.200 0.124 0.000 1.011 72 S CB -1.370 61.896 63.200 0.110 0.000 0.852 72 S HN 0.812 nan 8.310 nan 0.000 0.457 73 Y N 3.154 123.509 120.300 0.091 0.000 2.241 73 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 73 Y C 1.851 177.788 175.900 0.062 0.000 1.166 73 Y CA 1.127 59.295 58.100 0.113 0.000 1.203 73 Y CB -0.661 37.872 38.460 0.121 0.000 0.977 73 Y HN 0.216 nan 8.280 nan 0.000 0.529 74 L N 0.178 121.316 121.223 -0.142 0.000 2.030 74 L HA -0.415 3.925 4.340 -0.000 0.000 0.222 74 L C 2.834 179.443 176.870 -0.435 0.000 1.082 74 L CA 1.787 56.359 54.840 -0.448 0.000 0.785 74 L CB -1.340 40.536 42.059 -0.305 0.000 0.895 74 L HN 0.430 nan 8.230 nan 0.000 0.439 75 A N -0.188 122.498 122.820 -0.223 0.000 1.877 75 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 75 A C 2.130 179.614 177.584 -0.166 0.000 1.186 75 A CA 1.469 53.411 52.037 -0.157 0.000 0.620 75 A CB -0.718 18.243 19.000 -0.064 0.000 0.822 75 A HN 0.418 nan 8.150 nan 0.000 0.443 76 A N -0.965 121.772 122.820 -0.139 0.000 2.233 76 A HA 0.538 4.858 4.320 -0.000 0.000 0.230 76 A C 0.535 178.037 177.584 -0.137 0.000 1.347 76 A CA 0.922 52.936 52.037 -0.039 0.000 1.087 76 A CB -1.539 17.584 19.000 0.205 0.000 0.871 76 A HN 1.795 nan 8.150 nan 0.000 0.519 77 A N -0.062 122.575 122.820 -0.304 0.000 2.581 77 A HA 0.557 4.877 4.320 -0.000 0.000 0.309 77 A C -0.727 176.753 177.584 -0.173 0.000 1.022 77 A CA -0.027 51.907 52.037 -0.173 0.000 0.833 77 A CB 0.014 19.005 19.000 -0.015 0.000 1.208 77 A HN 1.292 nan 8.150 nan 0.000 0.388 78 M N 0.502 120.137 119.600 0.060 0.000 2.924 78 M HA 0.960 5.440 4.480 -0.000 0.000 0.271 78 M C -1.060 175.404 176.300 0.273 0.000 1.280 78 M CA -0.742 54.675 55.300 0.196 0.000 0.813 78 M CB 1.809 34.483 32.600 0.124 0.000 1.658 78 M HN 0.950 nan 8.290 nan 0.000 0.467 79 Q N 0.209 120.204 119.800 0.324 0.000 2.685 79 Q HA 0.606 4.946 4.340 -0.000 0.000 0.301 79 Q C -2.196 174.039 176.000 0.393 0.000 0.924 79 Q CA -0.559 55.355 55.803 0.185 0.000 0.755 79 Q CB 1.928 30.715 28.738 0.081 0.000 1.470 79 Q HN 0.727 nan 8.270 nan 0.000 0.434 80 F N 2.407 122.402 119.950 0.075 0.000 2.445 80 F HA 0.310 4.837 4.527 -0.000 0.000 0.359 80 F C 0.705 176.551 175.800 0.077 0.000 1.101 80 F CA -0.939 57.106 58.000 0.074 0.000 1.177 80 F CB 0.409 39.437 39.000 0.047 0.000 1.110 80 F HN 0.478 nan 8.300 nan 0.000 0.522 81 F N 3.389 123.418 119.950 0.132 0.000 2.444 81 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 81 F C 0.961 176.766 175.800 0.009 0.000 1.295 81 F CA 0.052 58.063 58.000 0.018 0.000 1.286 81 F CB 0.506 39.514 39.000 0.014 0.000 1.298 81 F HN 0.421 nan 8.300 nan 0.000 0.531 82 E N 0.377 119.702 120.200 -1.459 0.000 3.371 82 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 82 E C 1.455 177.669 176.600 -0.643 0.000 0.652 82 E CA 0.247 56.109 56.400 -0.898 0.000 1.779 82 E CB -0.833 28.421 29.700 -0.743 0.000 1.956 82 E HN 0.664 nan 8.360 nan 0.000 0.401 83 G N -0.364 108.173 108.800 -0.439 0.000 2.453 83 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 83 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 83 G C 0.375 175.272 174.900 -0.006 0.000 1.201 83 G CA 1.650 46.655 45.100 -0.159 0.000 0.784 83 G HN 0.378 nan 8.290 nan 0.000 0.545 84 T N -2.735 111.831 114.554 0.020 0.000 3.253 84 T HA 0.176 4.526 4.350 -0.000 0.000 0.398 84 T C -1.945 172.976 174.700 0.368 0.000 1.770 84 T CA -0.516 61.824 62.100 0.399 0.000 1.100 84 T CB 0.302 69.299 68.868 0.214 0.000 1.663 84 T HN 0.192 nan 8.240 nan 0.000 0.482 85 C N 7.347 126.965 119.300 0.530 0.000 2.357 85 C HA 0.688 5.148 4.460 -0.000 0.000 0.300 85 C C -2.624 172.430 174.990 0.107 0.000 1.074 85 C CA -1.234 57.955 59.018 0.285 0.000 1.566 85 C CB -0.227 27.721 27.740 0.346 0.000 1.791 85 C HN 0.585 nan 8.230 nan 0.000 0.415 86 P HA 0.488 nan 4.420 nan 0.000 0.304 86 P C -0.620 176.710 177.300 0.050 0.000 1.385 86 P CA 0.055 63.183 63.100 0.046 0.000 0.896 86 P CB 1.567 33.291 31.700 0.041 0.000 0.958 87 E N 1.243 121.475 120.200 0.054 0.000 2.754 87 E HA 0.171 4.521 4.350 -0.000 0.000 0.224 87 E C 0.497 177.221 176.600 0.207 0.000 0.851 87 E CA -0.533 55.916 56.400 0.082 0.000 1.047 87 E CB 0.183 29.831 29.700 -0.088 0.000 1.584 87 E HN 0.240 nan 8.360 nan 0.000 0.429 88 D N -0.522 120.055 120.400 0.294 0.000 2.220 88 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 88 D C 0.472 177.013 176.300 0.401 0.000 1.001 88 D CA 1.456 55.639 54.000 0.306 0.000 0.875 88 D CB 0.089 41.078 40.800 0.315 0.000 0.921 88 D HN 0.252 nan 8.370 nan 0.000 0.454 89 W N -0.729 120.682 121.300 0.186 0.000 4.462 89 W HA 0.436 5.096 4.660 -0.000 0.000 0.415 89 W C -0.332 176.231 176.519 0.074 0.000 3.429 89 W CA 0.162 57.588 57.345 0.135 0.000 1.207 89 W CB 0.252 29.822 29.460 0.183 0.000 2.118 89 W HN -0.316 nan 8.180 nan 0.000 0.361 90 T N 0.167 114.872 114.554 0.252 0.000 3.841 90 T HA 0.342 4.692 4.350 -0.000 0.000 0.428 90 T C -0.288 174.386 174.700 -0.042 0.000 1.447 90 T CA -0.375 61.733 62.100 0.012 0.000 1.135 90 T CB 0.224 69.001 68.868 -0.152 0.000 1.389 90 T HN 0.022 nan 8.240 nan 0.000 0.461 91 S N 2.569 118.229 115.700 -0.066 0.000 3.164 91 S HA 0.693 5.163 4.470 -0.000 0.000 0.198 91 S C -0.534 173.824 174.600 -0.402 0.000 1.108 91 S CA -0.178 57.958 58.200 -0.106 0.000 1.501 91 S CB -0.029 63.180 63.200 0.015 0.000 0.788 91 S HN 0.678 nan 8.310 nan 0.000 0.552 92 Y N -1.012 119.056 120.300 -0.386 0.000 2.805 92 Y HA 0.634 5.184 4.550 -0.000 0.000 0.321 92 Y C 1.360 176.948 175.900 -0.520 0.000 1.203 92 Y CA -0.553 57.253 58.100 -0.490 0.000 1.165 92 Y CB 0.751 38.892 38.460 -0.533 0.000 1.371 92 Y HN 0.592 nan 8.280 nan 0.000 0.564 93 G N -0.404 108.332 108.800 -0.107 0.000 2.728 93 G HA2 0.318 4.278 3.960 -0.000 0.000 0.203 93 G HA3 0.318 4.278 3.960 -0.000 0.000 0.203 93 G C -0.338 174.786 174.900 0.372 0.000 1.073 93 G CA 0.172 45.380 45.100 0.180 0.000 0.778 93 G HN 0.491 nan 8.290 nan 0.000 0.553 94 I N -3.047 117.629 120.570 0.178 0.000 2.731 94 I HA 0.536 4.705 4.170 -0.000 0.000 0.289 94 I C -0.784 175.365 176.117 0.054 0.000 1.399 94 I CA -1.300 60.126 61.300 0.209 0.000 1.048 94 I CB 1.895 39.958 38.000 0.104 0.000 1.345 94 I HN -0.056 nan 8.210 nan 0.000 0.425 95 V N 4.867 124.857 119.914 0.125 0.000 3.796 95 V HA -0.223 3.897 4.120 -0.000 0.000 0.495 95 V C -0.508 175.550 176.094 -0.060 0.000 0.682 95 V CA 1.423 63.761 62.300 0.064 0.000 1.997 95 V CB -1.993 29.792 31.823 -0.064 0.000 2.406 95 V HN 0.981 nan 8.190 nan 0.000 0.506 96 I N 1.087 121.658 120.570 0.001 0.000 3.149 96 I HA 1.046 5.216 4.170 -0.000 0.000 0.310 96 I C -0.096 176.084 176.117 0.106 0.000 1.343 96 I CA -0.402 60.840 61.300 -0.098 0.000 0.955 96 I CB 1.480 39.267 38.000 -0.355 0.000 1.309 96 I HN 0.802 nan 8.210 nan 0.000 0.478 97 A N 1.092 123.922 122.820 0.017 0.000 2.298 97 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 97 A C -0.011 177.556 177.584 -0.028 0.000 1.177 97 A CA -0.769 51.253 52.037 -0.024 0.000 0.912 97 A CB 0.269 19.155 19.000 -0.190 0.000 1.331 97 A HN 0.701 nan 8.150 nan 0.000 0.504 98 R N 0.721 120.900 120.500 -0.535 0.000 4.828 98 R HA 0.098 4.438 4.340 -0.000 0.000 0.167 98 R C -0.701 175.476 176.300 -0.205 0.000 2.071 98 R CA 0.431 56.252 56.100 -0.465 0.000 1.630 98 R CB -0.519 29.151 30.300 -1.049 0.000 1.359 98 R HN 0.220 nan 8.270 nan 0.000 0.834 99 K N 0.494 120.862 120.400 -0.054 0.000 2.901 99 K HA 0.234 4.554 4.320 -0.000 0.000 0.199 99 K C 0.535 177.217 176.600 0.136 0.000 1.140 99 K CA -0.148 56.141 56.287 0.003 0.000 1.030 99 K CB 1.285 33.762 32.500 -0.038 0.000 1.437 99 K HN 0.411 nan 8.250 nan 0.000 0.552 100 G N 0.642 109.536 108.800 0.157 0.000 3.502 100 G HA2 0.085 4.045 3.960 -0.000 0.000 0.267 100 G HA3 0.085 4.045 3.960 -0.000 0.000 0.267 100 G C -0.321 174.743 174.900 0.272 0.000 1.090 100 G CA -0.174 45.084 45.100 0.262 0.000 0.795 100 G HN 0.215 nan 8.290 nan 0.000 0.535 101 D N -0.776 119.740 120.400 0.194 0.000 2.559 101 D HA 0.510 5.150 4.640 -0.000 0.000 0.250 101 D C -0.730 175.676 176.300 0.177 0.000 1.135 101 D CA -0.553 53.572 54.000 0.208 0.000 0.955 101 D CB 1.673 42.628 40.800 0.259 0.000 1.442 101 D HN -0.063 nan 8.370 nan 0.000 0.471 102 K N 0.423 120.918 120.400 0.160 0.000 2.378 102 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 102 K C -1.280 175.359 176.600 0.064 0.000 0.931 102 K CA -0.536 55.813 56.287 0.104 0.000 0.794 102 K CB 1.288 33.839 32.500 0.085 0.000 1.181 102 K HN 0.299 nan 8.250 nan 0.000 0.425 117 E N 2.991 123.212 120.200 0.034 0.000 2.895 117 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 117 E C 0.644 177.319 176.600 0.125 0.000 1.139 117 E CA 1.379 57.819 56.400 0.067 0.000 1.832 117 E CB 1.523 31.246 29.700 0.039 0.000 2.683 117 E HN 2.091 nan 8.360 nan 0.000 1.040 118 G N 0.734 109.533 108.800 -0.001 0.000 2.334 118 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.315 118 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.315 118 G C -0.207 174.438 174.900 -0.425 0.000 1.284 118 G CA 0.099 45.087 45.100 -0.186 0.000 0.985 118 G HN 0.149 nan 8.290 nan 0.000 0.504 119 N N -2.284 115.839 118.700 -0.961 0.000 2.065 119 N HA 0.079 4.819 4.740 -0.000 0.000 0.266 119 N C 0.246 175.406 175.510 -0.583 0.000 1.109 119 N CA 0.571 53.235 53.050 -0.645 0.000 0.763 119 N CB 0.030 38.157 38.487 -0.600 0.000 1.660 119 N HN 0.853 nan 8.380 nan 0.000 0.603 120 W N 2.371 123.400 121.300 -0.453 0.000 7.493 120 W HA -0.112 4.548 4.660 -0.000 0.000 0.424 120 W C 0.500 176.885 176.519 -0.224 0.000 1.764 120 W CA 0.089 57.124 57.345 -0.516 0.000 1.181 120 W CB -1.662 27.673 29.460 -0.209 0.000 2.901 120 W HN 0.146 nan 8.180 nan 0.000 1.529 121 A N 1.785 124.581 122.820 -0.039 0.000 2.274 121 A HA 0.915 5.235 4.320 -0.000 0.000 0.297 121 A C -0.704 177.148 177.584 0.447 0.000 1.191 121 A CA -0.755 51.414 52.037 0.220 0.000 0.889 121 A CB 0.797 19.902 19.000 0.175 0.000 1.294 121 A HN 0.425 nan 8.150 nan 0.000 0.506 122 L N -0.315 121.064 121.223 0.260 0.000 2.504 122 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 122 L C 0.752 177.685 176.870 0.106 0.000 0.975 122 L CA 0.214 55.165 54.840 0.186 0.000 0.864 122 L CB 2.034 44.175 42.059 0.136 0.000 1.212 122 L HN 0.823 nan 8.230 nan 0.000 0.416 123 T N -0.774 113.820 114.554 0.068 0.000 3.273 123 T HA 0.541 4.891 4.350 -0.000 0.000 0.254 123 T C 0.715 175.422 174.700 0.013 0.000 1.002 123 T CA 0.093 62.215 62.100 0.036 0.000 0.913 123 T CB -0.359 68.523 68.868 0.023 0.000 1.056 123 T HN 1.013 nan 8.240 nan 0.000 0.576 124 G N -1.035 107.775 108.800 0.016 0.000 2.750 124 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 124 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 124 G C 0.383 175.277 174.900 -0.010 0.000 1.395 124 G CA -0.405 44.698 45.100 0.005 0.000 0.918 124 G HN 1.594 nan 8.290 nan 0.000 0.594 125 G N 1.175 109.968 108.800 -0.012 0.000 4.025 125 G HA2 0.213 4.173 3.960 -0.000 0.000 0.195 125 G HA3 0.213 4.173 3.960 -0.000 0.000 0.195 125 G C 0.846 175.734 174.900 -0.019 0.000 1.546 125 G CA 0.586 45.673 45.100 -0.022 0.000 1.007 125 G HN 2.067 nan 8.290 nan 0.000 0.388 126 M N 1.635 121.225 119.600 -0.015 0.000 2.252 126 M HA 0.469 4.949 4.480 -0.000 0.000 0.329 126 M C 0.671 176.970 176.300 -0.001 0.000 1.101 126 M CA 1.272 56.567 55.300 -0.008 0.000 1.117 126 M CB 0.650 33.249 32.600 -0.001 0.000 1.563 126 M HN 0.379 nan 8.290 nan 0.000 0.445 127 E N 2.819 123.019 120.200 0.000 0.000 2.702 127 E HA 0.147 4.497 4.350 -0.000 0.000 0.225 127 E C -0.800 175.804 176.600 0.007 0.000 0.942 127 E CA -0.283 56.120 56.400 0.004 0.000 1.210 127 E CB 0.509 30.210 29.700 0.001 0.000 1.143 127 E HN 0.611 nan 8.360 nan 0.000 0.544 128 L N 3.062 124.289 121.223 0.008 0.000 2.742 128 L HA -0.006 4.334 4.340 -0.000 0.000 0.275 128 L C 1.016 177.893 176.870 0.012 0.000 1.141 128 L CA 0.949 55.795 54.840 0.011 0.000 0.987 128 L CB 0.184 42.251 42.059 0.013 0.000 1.319 128 L HN 0.047 nan 8.230 nan 0.000 0.478 129 T N 2.128 116.688 114.554 0.010 0.000 3.380 129 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 129 T C 0.647 175.352 174.700 0.009 0.000 1.082 129 T CA 0.253 62.359 62.100 0.010 0.000 0.968 129 T CB -0.405 68.469 68.868 0.009 0.000 1.027 129 T HN 0.774 nan 8.240 nan 0.000 0.575 130 R N -0.447 120.059 120.500 0.009 0.000 3.768 130 R HA 0.661 5.001 4.340 -0.000 0.000 0.220 130 R C -1.902 174.402 176.300 0.007 0.000 1.021 130 R CA -0.976 55.127 56.100 0.006 0.000 0.793 130 R CB 0.118 30.421 30.300 0.005 0.000 1.507 130 R HN 0.091 nan 8.270 nan 0.000 0.397 131 D N 1.817 122.218 120.400 0.001 0.000 2.252 131 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 131 D C -2.541 173.757 176.300 -0.005 0.000 1.009 131 D CA -1.402 52.597 54.000 -0.003 0.000 0.870 131 D CB 1.689 42.478 40.800 -0.018 0.000 1.251 131 D HN 0.211 nan 8.370 nan 0.000 0.460 132 P HA 0.167 nan 4.420 nan 0.000 0.284 132 P C -0.347 176.914 177.300 -0.066 0.000 1.253 132 P CA -0.506 62.597 63.100 0.006 0.000 0.800 132 P CB 1.149 32.906 31.700 0.095 0.000 0.961 133 T N 0.945 115.475 114.554 -0.040 0.000 2.882 133 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 133 T C 1.630 176.280 174.700 -0.082 0.000 1.014 133 T CA -0.546 61.520 62.100 -0.057 0.000 1.049 133 T CB 0.246 69.108 68.868 -0.009 0.000 1.001 133 T HN 0.087 nan 8.240 nan 0.000 0.525 134 V N 5.567 125.429 119.914 -0.087 0.000 2.277 134 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 134 V C -0.628 175.419 176.094 -0.078 0.000 1.067 134 V CA 2.051 64.315 62.300 -0.060 0.000 1.047 134 V CB -1.724 30.123 31.823 0.040 0.000 0.649 134 V HN 0.780 nan 8.190 nan 0.000 0.447 135 P HA -0.188 nan 4.420 nan 0.000 0.217 135 P C 1.567 178.844 177.300 -0.039 0.000 1.151 135 P CA 1.670 64.745 63.100 -0.042 0.000 0.849 135 P CB -0.041 31.723 31.700 0.107 0.000 0.787 136 E N -2.209 117.996 120.200 0.008 0.000 2.051 136 E HA -0.185 4.165 4.350 -0.000 0.000 0.189 136 E C 2.024 178.637 176.600 0.022 0.000 0.979 136 E CA 0.724 57.144 56.400 0.034 0.000 0.803 136 E CB -0.631 29.096 29.700 0.045 0.000 0.761 136 E HN 0.319 nan 8.360 nan 0.000 0.451 137 H N 0.985 119.977 119.070 -0.130 0.000 2.265 137 H HA -0.185 4.371 4.556 -0.000 0.000 0.293 137 H C 2.063 177.179 175.328 -0.353 0.000 1.089 137 H CA 1.973 57.911 56.048 -0.184 0.000 1.244 137 H CB -0.592 29.106 29.762 -0.106 0.000 1.355 137 H HN 0.234 nan 8.280 nan 0.000 0.485 138 A N -0.705 121.909 122.820 -0.343 0.000 1.865 138 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 138 A C 2.649 180.141 177.584 -0.153 0.000 1.191 138 A CA 2.103 53.824 52.037 -0.528 0.000 0.623 138 A CB -1.204 17.249 19.000 -0.912 0.000 0.826 138 A HN 0.444 nan 8.150 nan 0.000 0.444 139 S N -1.342 114.408 115.700 0.084 0.000 2.441 139 S HA -0.163 4.307 4.470 -0.000 0.000 0.242 139 S C 1.704 176.108 174.600 -0.326 0.000 1.018 139 S CA 1.647 59.917 58.200 0.117 0.000 0.988 139 S CB -0.392 62.924 63.200 0.194 0.000 0.778 139 S HN 0.474 nan 8.310 nan 0.000 0.498 140 L N 0.284 121.312 121.223 -0.325 0.000 2.265 140 L HA 0.210 4.550 4.340 -0.000 0.000 0.195 140 L C 2.132 178.713 176.870 -0.481 0.000 1.083 140 L CA 1.088 55.700 54.840 -0.379 0.000 0.798 140 L CB -0.828 41.066 42.059 -0.275 0.000 0.989 140 L HN 0.091 nan 8.230 nan 0.000 0.472 141 V N 0.741 120.363 119.914 -0.486 0.000 2.313 141 V HA -0.354 3.766 4.120 -0.000 0.000 0.253 141 V C 2.522 178.280 176.094 -0.560 0.000 1.070 141 V CA 2.071 64.064 62.300 -0.513 0.000 1.057 141 V CB -1.941 29.468 31.823 -0.690 0.000 0.653 141 V HN 0.655 nan 8.190 nan 0.000 0.450 142 G N -0.501 107.849 108.800 -0.750 0.000 2.484 142 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 142 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 142 G C 1.556 175.721 174.900 -1.226 0.000 1.219 142 G CA 1.121 45.471 45.100 -1.249 0.000 0.791 142 G HN 0.451 nan 8.290 nan 0.000 0.550 143 L N 0.039 120.500 121.223 -1.270 0.000 2.034 143 L HA -0.181 4.159 4.340 -0.000 0.000 0.217 143 L C 3.025 179.689 176.870 -0.343 0.000 1.077 143 L CA 1.031 55.435 54.840 -0.727 0.000 0.769 143 L CB -0.421 41.304 42.059 -0.556 0.000 0.890 143 L HN 0.224 nan 8.230 nan 0.000 0.435 144 L N -0.887 120.141 121.223 -0.326 0.000 1.994 144 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 144 L C 2.534 179.384 176.870 -0.034 0.000 1.071 144 L CA 1.440 56.162 54.840 -0.197 0.000 0.745 144 L CB -0.529 41.411 42.059 -0.199 0.000 0.892 144 L HN 0.289 nan 8.230 nan 0.000 0.431 145 L N -0.167 121.003 121.223 -0.088 0.000 2.083 145 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 145 L C 2.723 179.629 176.870 0.059 0.000 1.083 145 L CA 1.450 56.263 54.840 -0.045 0.000 0.752 145 L CB -0.618 41.317 42.059 -0.206 0.000 0.899 145 L HN 0.390 nan 8.230 nan 0.000 0.433 146 S N -0.390 115.335 115.700 0.041 0.000 2.571 146 S HA -0.106 4.364 4.470 -0.000 0.000 0.245 146 S C 1.716 176.429 174.600 0.188 0.000 0.976 146 S CA 0.717 59.005 58.200 0.148 0.000 0.954 146 S CB -0.567 62.747 63.200 0.190 0.000 0.756 146 S HN 0.410 nan 8.310 nan 0.000 0.535 147 L N -0.801 120.523 121.223 0.168 0.000 2.270 147 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 147 L C 2.399 179.367 176.870 0.163 0.000 1.104 147 L CA 0.943 55.832 54.840 0.081 0.000 0.804 147 L CB -0.509 41.457 42.059 -0.155 0.000 0.937 147 L HN 0.330 nan 8.230 nan 0.000 0.450 148 Y N 1.027 121.425 120.300 0.162 0.000 2.097 148 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 148 Y C 2.903 178.848 175.900 0.075 0.000 1.152 148 Y CA 1.873 60.037 58.100 0.107 0.000 1.136 148 Y CB -0.111 38.237 38.460 -0.187 0.000 0.975 148 Y HN -0.012 nan 8.280 nan 0.000 0.498 149 R N 0.266 120.908 120.500 0.237 0.000 2.103 149 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 149 R C 2.315 178.641 176.300 0.042 0.000 1.132 149 R CA 2.417 58.605 56.100 0.146 0.000 0.925 149 R CB -0.797 29.593 30.300 0.151 0.000 0.842 149 R HN 0.491 nan 8.270 nan 0.000 0.430 150 L N 0.498 121.747 121.223 0.043 0.000 2.151 150 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 150 L C 2.740 179.607 176.870 -0.004 0.000 1.084 150 L CA 1.710 56.552 54.840 0.003 0.000 0.764 150 L CB -0.595 41.450 42.059 -0.024 0.000 0.891 150 L HN 0.399 nan 8.230 nan 0.000 0.435 151 S N -0.215 115.473 115.700 -0.020 0.000 2.368 151 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 151 S C 2.022 176.590 174.600 -0.053 0.000 1.030 151 S CA 1.307 59.494 58.200 -0.021 0.000 0.999 151 S CB -0.004 63.190 63.200 -0.010 0.000 0.844 151 S HN 0.351 nan 8.310 nan 0.000 0.459 152 K N -0.075 120.255 120.400 -0.116 0.000 2.097 152 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 152 K C 0.092 176.701 176.600 0.015 0.000 1.049 152 K CA 0.627 56.872 56.287 -0.071 0.000 0.933 152 K CB -0.304 32.150 32.500 -0.077 0.000 0.717 152 K HN 0.333 nan 8.250 nan 0.000 0.442 153 I N 2.215 122.817 120.570 0.054 0.000 2.680 153 I HA -0.108 4.062 4.170 -0.000 0.000 0.286 153 I C -0.126 176.044 176.117 0.089 0.000 1.144 153 I CA 0.835 62.208 61.300 0.122 0.000 1.370 153 I CB -0.296 37.803 38.000 0.166 0.000 1.420 153 I HN 0.083 nan 8.210 nan 0.000 0.540 154 S N 3.195 118.942 115.700 0.079 0.000 2.565 154 S HA 0.942 5.412 4.470 -0.000 0.000 0.274 154 S C -0.379 174.247 174.600 0.043 0.000 1.144 154 S CA -0.304 57.929 58.200 0.055 0.000 0.849 154 S CB 1.641 64.861 63.200 0.033 0.000 1.103 154 S HN 1.078 nan 8.310 nan 0.000 0.455 155 G N 1.021 109.842 108.800 0.036 0.000 2.470 155 G HA2 0.208 4.168 3.960 -0.000 0.000 0.145 155 G HA3 0.208 4.168 3.960 -0.000 0.000 0.145 155 G C -0.235 174.679 174.900 0.024 0.000 1.223 155 G CA 0.235 45.349 45.100 0.024 0.000 1.058 155 G HN 0.785 nan 8.290 nan 0.000 0.469 156 Q N -0.599 119.212 119.800 0.019 0.000 1.865 156 Q HA 0.094 4.434 4.340 -0.000 0.000 0.268 156 Q C 1.606 177.621 176.000 0.025 0.000 0.961 156 Q CA 0.371 56.185 55.803 0.018 0.000 0.870 156 Q CB -0.247 28.499 28.738 0.013 0.000 0.929 156 Q HN 0.410 nan 8.270 nan 0.000 0.450 157 N N 1.160 119.872 118.700 0.020 0.000 2.666 157 N HA -0.090 4.650 4.740 -0.000 0.000 0.194 157 N C 1.188 176.727 175.510 0.048 0.000 1.220 157 N CA 0.591 53.656 53.050 0.026 0.000 0.928 157 N CB -0.364 38.131 38.487 0.014 0.000 0.997 157 N HN 0.370 nan 8.380 nan 0.000 0.447 158 T N -0.686 113.903 114.554 0.059 0.000 2.848 158 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 158 T C 1.733 176.525 174.700 0.153 0.000 1.081 158 T CA 1.445 63.617 62.100 0.120 0.000 1.125 158 T CB -0.313 68.620 68.868 0.109 0.000 0.848 158 T HN 0.411 nan 8.240 nan 0.000 0.503 159 G N 2.064 110.920 108.800 0.093 0.000 2.912 159 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.214 159 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.214 159 G C 1.479 176.430 174.900 0.084 0.000 1.341 159 G CA 1.202 46.345 45.100 0.073 0.000 0.794 159 G HN 0.546 nan 8.290 nan 0.000 0.691 160 N N -0.149 118.601 118.700 0.083 0.000 2.091 160 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 160 N C 1.864 177.438 175.510 0.107 0.000 1.021 160 N CA 1.735 54.833 53.050 0.079 0.000 0.862 160 N CB -0.759 37.775 38.487 0.077 0.000 1.018 160 N HN 0.542 nan 8.380 nan 0.000 0.429 161 Y N 1.864 122.175 120.300 0.019 0.000 2.081 161 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 161 Y C 2.476 178.392 175.900 0.026 0.000 1.163 161 Y CA 1.940 60.054 58.100 0.024 0.000 1.135 161 Y CB -0.438 38.037 38.460 0.025 0.000 0.970 161 Y HN -0.019 nan 8.280 nan 0.000 0.498 162 K N -0.575 119.803 120.400 -0.037 0.000 2.001 162 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 162 K C 2.200 178.722 176.600 -0.130 0.000 1.050 162 K CA 2.804 59.015 56.287 -0.127 0.000 0.934 162 K CB -0.581 31.915 32.500 -0.007 0.000 0.718 162 K HN 0.609 nan 8.250 nan 0.000 0.443 163 T N -1.241 113.280 114.554 -0.054 0.000 2.759 163 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 163 T C 1.615 176.289 174.700 -0.043 0.000 1.042 163 T CA 1.852 63.933 62.100 -0.032 0.000 1.140 163 T CB -0.575 68.292 68.868 -0.001 0.000 0.864 163 T HN 0.235 nan 8.240 nan 0.000 0.455 164 N N 1.743 120.406 118.700 -0.063 0.000 2.166 164 N HA 0.033 4.773 4.740 -0.000 0.000 0.186 164 N C 1.922 177.377 175.510 -0.090 0.000 1.019 164 N CA 1.598 54.615 53.050 -0.056 0.000 0.856 164 N CB -0.484 37.990 38.487 -0.022 0.000 0.993 164 N HN 0.796 nan 8.380 nan 0.000 0.426 165 I N -3.333 117.126 120.570 -0.186 0.000 2.716 165 I HA 0.205 4.375 4.170 -0.000 0.000 0.259 165 I C 1.929 178.010 176.117 -0.059 0.000 1.172 165 I CA 0.461 61.665 61.300 -0.160 0.000 1.478 165 I CB -0.332 37.497 38.000 -0.285 0.000 1.104 165 I HN -0.060 nan 8.210 nan 0.000 0.439 166 A N 2.085 124.882 122.820 -0.038 0.000 1.877 166 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 166 A C 1.817 179.450 177.584 0.081 0.000 1.186 166 A CA 2.354 54.427 52.037 0.060 0.000 0.620 166 A CB -0.879 18.137 19.000 0.026 0.000 0.822 166 A HN 0.443 nan 8.150 nan 0.000 0.443 167 D N -0.775 119.648 120.400 0.038 0.000 2.123 167 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 167 D C 2.222 178.532 176.300 0.017 0.000 0.992 167 D CA 1.357 55.383 54.000 0.043 0.000 0.833 167 D CB -0.179 40.640 40.800 0.031 0.000 0.954 167 D HN 0.440 nan 8.370 nan 0.000 0.455 168 R N 0.135 120.628 120.500 -0.012 0.000 2.073 168 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 168 R C 2.430 178.672 176.300 -0.097 0.000 1.120 168 R CA 0.967 57.040 56.100 -0.045 0.000 0.967 168 R CB -0.328 29.945 30.300 -0.046 0.000 0.862 168 R HN 0.369 nan 8.270 nan 0.000 0.436 169 I N -1.596 118.931 120.570 -0.072 0.000 3.001 169 I HA -0.044 4.126 4.170 -0.000 0.000 0.268 169 I C 1.720 177.767 176.117 -0.117 0.000 1.267 169 I CA 1.234 62.460 61.300 -0.124 0.000 1.472 169 I CB -0.173 37.852 38.000 0.043 0.000 1.089 169 I HN 0.128 nan 8.210 nan 0.000 0.468 170 E N 1.478 121.628 120.200 -0.085 0.000 2.008 170 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 170 E C 2.308 178.815 176.600 -0.156 0.000 0.986 170 E CA 1.237 57.564 56.400 -0.121 0.000 0.807 170 E CB -0.042 29.626 29.700 -0.054 0.000 0.766 170 E HN 0.546 nan 8.360 nan 0.000 0.450 171 Q N 0.408 120.145 119.800 -0.105 0.000 2.112 171 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 171 Q C 2.537 178.462 176.000 -0.124 0.000 0.987 171 Q CA 1.979 57.743 55.803 -0.065 0.000 0.858 171 Q CB -0.517 28.231 28.738 0.017 0.000 0.905 171 Q HN 0.549 nan 8.270 nan 0.000 0.420 172 I N -2.725 117.698 120.570 -0.244 0.000 2.286 172 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 172 I C 0.986 176.813 176.117 -0.483 0.000 1.115 172 I CA 1.310 62.398 61.300 -0.352 0.000 1.392 172 I CB -0.405 37.268 38.000 -0.545 0.000 1.065 172 I HN -0.037 nan 8.210 nan 0.000 0.418 173 F N 2.931 122.598 119.950 -0.473 0.000 2.913 173 F HA 0.188 4.715 4.527 -0.000 0.000 0.306 173 F C 0.488 176.065 175.800 -0.371 0.000 1.205 173 F CA -0.188 57.335 58.000 -0.795 0.000 1.359 173 F CB -0.213 38.341 39.000 -0.742 0.000 1.260 173 F HN 0.376 nan 8.300 nan 0.000 0.545 174 E N -2.052 118.156 120.200 0.013 0.000 3.460 174 E HA 0.036 4.386 4.350 -0.000 0.000 0.136 174 E C 0.232 176.902 176.600 0.116 0.000 0.957 174 E CA 0.166 56.609 56.400 0.071 0.000 1.564 174 E CB -0.268 29.407 29.700 -0.041 0.000 1.067 174 E HN 0.174 nan 8.360 nan 0.000 0.356 175 T N -2.174 112.495 114.554 0.192 0.000 3.607 175 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 175 T C 0.960 175.765 174.700 0.175 0.000 0.884 175 T CA 0.858 63.048 62.100 0.150 0.000 1.041 175 T CB -0.246 68.679 68.868 0.094 0.000 1.172 175 T HN 0.395 nan 8.240 nan 0.000 0.536 176 A N 2.310 125.294 122.820 0.272 0.000 2.404 176 A HA 0.506 4.826 4.320 -0.000 0.000 0.258 176 A C -1.226 176.428 177.584 0.116 0.000 1.644 176 A CA 0.237 52.397 52.037 0.204 0.000 0.847 176 A CB -0.858 18.332 19.000 0.317 0.000 1.473 176 A HN 0.399 nan 8.150 nan 0.000 0.602 177 P HA -0.066 nan 4.420 nan 0.000 0.234 177 P C -0.095 177.293 177.300 0.146 0.000 1.162 177 P CA 0.757 63.814 63.100 -0.072 0.000 0.759 177 P CB -0.325 31.086 31.700 -0.482 0.000 0.813 178 F N -0.445 119.682 119.950 0.296 0.000 2.440 178 F HA 0.188 4.715 4.527 -0.000 0.000 0.323 178 F C 1.172 177.046 175.800 0.124 0.000 1.192 178 F CA -0.360 57.773 58.000 0.222 0.000 1.252 178 F CB 0.514 39.636 39.000 0.204 0.000 1.214 178 F HN -0.375 nan 8.300 nan 0.000 0.578 179 V N 1.341 121.438 119.914 0.305 0.000 2.709 179 V HA 0.240 4.360 4.120 -0.000 0.000 0.308 179 V C -0.362 175.797 176.094 0.109 0.000 1.062 179 V CA -1.516 60.881 62.300 0.160 0.000 0.901 179 V CB 1.814 33.702 31.823 0.107 0.000 1.003 179 V HN 0.591 nan 8.190 nan 0.000 0.425 180 K N 4.036 124.478 120.400 0.070 0.000 2.416 180 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 180 K C 0.566 177.167 176.600 0.001 0.000 1.037 180 K CA 0.124 56.423 56.287 0.019 0.000 0.995 180 K CB 0.328 32.843 32.500 0.024 0.000 0.938 180 K HN 0.805 nan 8.250 nan 0.000 0.475 181 I N 1.842 122.392 120.570 -0.035 0.000 4.338 181 I HA 0.148 4.318 4.170 -0.000 0.000 0.329 181 I C -0.401 175.682 176.117 -0.057 0.000 1.378 181 I CA -0.689 60.587 61.300 -0.040 0.000 1.170 181 I CB 0.652 38.623 38.000 -0.048 0.000 1.206 181 I HN 0.261 nan 8.210 nan 0.000 0.432 182 V N -2.167 117.706 119.914 -0.069 0.000 3.165 182 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 182 V C -1.067 174.994 176.094 -0.056 0.000 1.267 182 V CA -0.734 61.527 62.300 -0.065 0.000 1.067 182 V CB 1.958 33.737 31.823 -0.074 0.000 1.082 182 V HN 0.181 nan 8.190 nan 0.000 0.451 183 E N 0.651 120.828 120.200 -0.038 0.000 2.145 183 E HA 0.422 4.772 4.350 -0.000 0.000 0.270 183 E C 0.187 176.870 176.600 0.138 0.000 0.906 183 E CA -0.625 55.786 56.400 0.019 0.000 0.761 183 E CB 1.050 30.677 29.700 -0.122 0.000 1.116 183 E HN 0.796 nan 8.360 nan 0.000 0.408 184 H N 2.704 121.883 119.070 0.181 0.000 3.262 184 H HA -0.231 4.325 4.556 -0.000 0.000 0.257 184 H C 0.292 175.762 175.328 0.237 0.000 0.987 184 H CA 1.975 58.130 56.048 0.178 0.000 1.260 184 H CB -0.374 29.473 29.762 0.142 0.000 1.909 184 H HN 0.635 nan 8.280 nan 0.000 1.077 190 T N 0.928 115.524 114.554 0.069 0.000 2.760 190 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 190 T C 1.523 176.257 174.700 0.057 0.000 1.047 190 T CA 2.049 64.170 62.100 0.035 0.000 1.139 190 T CB -0.279 68.594 68.868 0.008 0.000 0.855 190 T HN 0.706 nan 8.240 nan 0.000 0.471 191 H N -0.731 118.324 119.070 -0.026 0.000 2.451 191 H HA 0.139 4.695 4.556 -0.000 0.000 0.294 191 H C 2.324 177.637 175.328 -0.024 0.000 1.028 191 H CA 1.298 57.321 56.048 -0.041 0.000 1.349 191 H CB 0.079 29.811 29.762 -0.051 0.000 1.444 191 H HN 0.193 nan 8.280 nan 0.000 0.538 192 K N 0.674 120.976 120.400 -0.163 0.000 2.211 192 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 192 K C 1.800 178.328 176.600 -0.120 0.000 1.050 192 K CA 0.721 56.895 56.287 -0.188 0.000 0.945 192 K CB -0.209 32.259 32.500 -0.054 0.000 0.732 192 K HN 0.184 nan 8.250 nan 0.000 0.451 193 M N 0.402 119.964 119.600 -0.065 0.000 2.706 193 M HA -0.088 4.392 4.480 -0.000 0.000 0.251 193 M C 0.134 176.411 176.300 -0.038 0.000 1.070 193 M CA 0.523 55.802 55.300 -0.034 0.000 1.073 193 M CB -1.269 31.323 32.600 -0.012 0.000 1.449 193 M HN 0.068 nan 8.290 nan 0.000 0.531 194 C N 1.128 120.385 119.300 -0.071 0.000 2.694 194 C HA 0.460 4.920 4.460 -0.000 0.000 0.517 194 C C 1.683 176.667 174.990 -0.010 0.000 1.184 194 C CA -0.839 58.165 59.018 -0.024 0.000 1.476 194 C CB -1.751 25.970 27.740 -0.032 0.000 1.743 194 C HN 0.494 nan 8.230 nan 0.000 0.612 195 A N 1.215 124.029 122.820 -0.010 0.000 2.281 195 A HA 0.106 4.426 4.320 -0.000 0.000 0.231 195 A C 0.500 178.095 177.584 0.018 0.000 1.317 195 A CA 0.485 52.521 52.037 -0.000 0.000 0.959 195 A CB -0.484 18.511 19.000 -0.009 0.000 0.900 195 A HN 0.692 nan 8.150 nan 0.000 0.497 196 N N 0.206 118.936 118.700 0.049 0.000 2.914 196 N HA 0.296 5.036 4.740 -0.000 0.000 0.304 196 N C -1.293 174.299 175.510 0.136 0.000 1.727 196 N CA -0.115 52.957 53.050 0.037 0.000 0.986 196 N CB 0.248 38.742 38.487 0.012 0.000 1.297 196 N HN 0.595 nan 8.380 nan 0.000 0.490 197 W N -0.449 120.807 121.300 -0.073 0.000 3.057 197 W HA 0.474 5.134 4.660 -0.000 0.000 0.328 197 W C -0.843 175.643 176.519 -0.054 0.000 1.232 197 W CA -0.264 57.035 57.345 -0.077 0.000 1.187 197 W CB 1.623 31.020 29.460 -0.104 0.000 1.417 197 W HN -0.076 nan 8.180 nan 0.000 0.569 198 S N -0.289 115.642 115.700 0.385 0.000 2.843 198 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 198 S C -1.093 173.770 174.600 0.439 0.000 1.206 198 S CA -0.528 57.837 58.200 0.276 0.000 0.875 198 S CB 1.832 65.072 63.200 0.066 0.000 1.248 198 S HN 0.175 nan 8.310 nan 0.000 0.555 199 T N 2.697 117.391 114.554 0.232 0.000 2.756 199 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 199 T C -0.404 174.456 174.700 0.267 0.000 0.985 199 T CA -0.329 61.929 62.100 0.264 0.000 0.955 199 T CB -0.357 68.540 68.868 0.048 0.000 0.930 199 T HN 0.485 nan 8.240 nan 0.000 0.451 200 I N 1.296 122.096 120.570 0.384 0.000 2.582 200 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 200 I C -2.356 173.941 176.117 0.301 0.000 1.066 200 I CA -3.101 58.370 61.300 0.284 0.000 1.053 200 I CB 2.101 40.257 38.000 0.260 0.000 1.241 200 I HN 0.211 nan 8.210 nan 0.000 0.421 201 P HA -0.263 nan 4.420 nan 0.000 0.218 201 P C 0.986 178.412 177.300 0.211 0.000 1.132 201 P CA 1.970 65.173 63.100 0.172 0.000 0.968 201 P CB -0.029 31.733 31.700 0.104 0.000 0.783 202 N N -1.867 116.953 118.700 0.199 0.000 2.120 202 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 202 N C 1.561 177.269 175.510 0.330 0.000 1.024 202 N CA 0.909 54.089 53.050 0.217 0.000 0.852 202 N CB -1.283 37.295 38.487 0.151 0.000 1.003 202 N HN 0.164 nan 8.380 nan 0.000 0.424 203 F N 2.173 122.244 119.950 0.201 0.000 2.171 203 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 203 F C 2.430 178.329 175.800 0.165 0.000 1.090 203 F CA 1.115 59.229 58.000 0.190 0.000 1.293 203 F CB -0.164 38.974 39.000 0.231 0.000 1.013 203 F HN -0.078 nan 8.300 nan 0.000 0.486 204 R N -0.595 119.970 120.500 0.108 0.000 2.061 204 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 204 R C 2.450 178.669 176.300 -0.134 0.000 1.140 204 R CA 1.805 57.841 56.100 -0.107 0.000 0.940 204 R CB -1.107 29.293 30.300 0.168 0.000 0.839 204 R HN 0.330 nan 8.270 nan 0.000 0.429 205 F N 1.452 121.359 119.950 -0.071 0.000 2.111 205 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 205 F C 1.663 177.424 175.800 -0.065 0.000 1.088 205 F CA 1.798 59.764 58.000 -0.056 0.000 1.243 205 F CB -0.126 38.871 39.000 -0.006 0.000 0.996 205 F HN 0.064 nan 8.300 nan 0.000 0.483 206 L N -0.544 120.741 121.223 0.104 0.000 2.131 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 206 L C 2.828 179.661 176.870 -0.062 0.000 1.087 206 L CA 0.840 55.722 54.840 0.070 0.000 0.767 206 L CB -1.178 41.017 42.059 0.227 0.000 0.917 206 L HN 0.229 nan 8.230 nan 0.000 0.441 207 A N 0.686 123.323 122.820 -0.305 0.000 1.883 207 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 207 A C 2.416 179.815 177.584 -0.308 0.000 1.186 207 A CA 1.865 53.647 52.037 -0.424 0.000 0.624 207 A CB -1.375 17.096 19.000 -0.882 0.000 0.822 207 A HN 0.419 nan 8.150 nan 0.000 0.444 208 G N -1.169 107.409 108.800 -0.370 0.000 2.491 208 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 208 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 208 G C 1.779 176.426 174.900 -0.421 0.000 1.180 208 G CA 2.156 47.057 45.100 -0.333 0.000 0.774 208 G HN 0.586 nan 8.290 nan 0.000 0.562 209 T N -0.797 113.491 114.554 -0.443 0.000 2.684 209 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 209 T C 2.134 176.654 174.700 -0.301 0.000 1.036 209 T CA 1.751 63.602 62.100 -0.415 0.000 1.148 209 T CB -0.438 68.137 68.868 -0.487 0.000 0.863 209 T HN 0.333 nan 8.240 nan 0.000 0.436 210 Y N 1.290 121.431 120.300 -0.265 0.000 2.151 210 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 210 Y C 2.548 178.361 175.900 -0.145 0.000 1.166 210 Y CA 1.991 59.958 58.100 -0.222 0.000 1.163 210 Y CB -0.622 37.775 38.460 -0.105 0.000 0.974 210 Y HN 0.377 nan 8.280 nan 0.000 0.511 211 D N -0.485 119.925 120.400 0.016 0.000 2.117 211 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 211 D C 2.273 178.546 176.300 -0.046 0.000 0.987 211 D CA 1.223 55.257 54.000 0.057 0.000 0.829 211 D CB -0.250 40.594 40.800 0.073 0.000 0.961 211 D HN 0.270 nan 8.370 nan 0.000 0.460 212 M N -0.899 118.445 119.600 -0.428 0.000 2.202 212 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 212 M C 1.741 178.036 176.300 -0.007 0.000 1.063 212 M CA 1.138 56.269 55.300 -0.282 0.000 1.097 212 M CB -0.138 32.238 32.600 -0.374 0.000 1.382 212 M HN 0.140 nan 8.290 nan 0.000 0.413 213 F N 0.172 119.994 119.950 -0.214 0.000 2.060 213 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 213 F C 1.421 177.158 175.800 -0.105 0.000 1.120 213 F CA 1.733 59.593 58.000 -0.233 0.000 1.205 213 F CB -0.489 38.214 39.000 -0.495 0.000 0.986 213 F HN 0.010 nan 8.300 nan 0.000 0.470 214 F N -0.554 119.604 119.950 0.346 0.000 2.771 214 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 214 F C 2.517 178.377 175.800 0.100 0.000 1.177 214 F CA 0.486 58.611 58.000 0.210 0.000 1.450 214 F CB -0.374 38.782 39.000 0.261 0.000 1.114 214 F HN 0.090 nan 8.300 nan 0.000 0.587 215 S N 0.322 116.170 115.700 0.246 0.000 2.388 215 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 215 S C 2.204 176.938 174.600 0.223 0.000 1.034 215 S CA 0.919 59.272 58.200 0.254 0.000 0.963 215 S CB 0.070 63.456 63.200 0.310 0.000 0.827 215 S HN 0.328 nan 8.310 nan 0.000 0.481 216 R N 0.738 121.264 120.500 0.044 0.000 2.072 216 R HA 0.380 4.720 4.340 -0.000 0.000 0.214 216 R C 0.175 176.319 176.300 -0.260 0.000 1.168 216 R CA 0.535 56.474 56.100 -0.267 0.000 1.020 216 R CB -1.341 28.725 30.300 -0.389 0.000 0.914 216 R HN 0.357 nan 8.270 nan 0.000 0.449 217 I N 2.571 122.937 120.570 -0.340 0.000 2.754 217 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 217 I C 0.708 176.738 176.117 -0.145 0.000 1.166 217 I CA 0.208 61.290 61.300 -0.363 0.000 1.417 217 I CB 0.483 38.012 38.000 -0.786 0.000 1.382 217 I HN 0.351 nan 8.210 nan 0.000 0.588 218 E N 4.044 124.200 120.200 -0.073 0.000 2.467 218 E HA -0.172 4.178 4.350 -0.000 0.000 0.264 218 E C 0.135 176.816 176.600 0.135 0.000 1.020 218 E CA -0.280 56.133 56.400 0.022 0.000 0.945 218 E CB 0.351 30.041 29.700 -0.017 0.000 0.942 218 E HN 0.439 nan 8.360 nan 0.000 0.449 219 H N 4.848 123.930 119.070 0.020 0.000 3.643 219 H HA -0.100 4.456 4.556 -0.000 0.000 0.219 219 H C 0.518 175.820 175.328 -0.044 0.000 1.120 219 H CA 0.128 56.171 56.048 -0.009 0.000 1.448 219 H CB -0.267 29.465 29.762 -0.050 0.000 1.639 219 H HN 0.425 nan 8.280 nan 0.000 0.574 220 L N 4.462 125.802 121.223 0.196 0.000 2.042 220 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 220 L C 0.979 177.800 176.870 -0.083 0.000 1.130 220 L CA 1.465 56.390 54.840 0.142 0.000 0.779 220 L CB -0.440 41.861 42.059 0.403 0.000 0.918 220 L HN 0.488 nan 8.230 nan 0.000 0.450 221 Y N -0.498 119.786 120.300 -0.026 0.000 2.636 221 Y HA 0.123 4.673 4.550 -0.000 0.000 0.260 221 Y C 2.189 177.753 175.900 -0.559 0.000 1.177 221 Y CA 0.358 58.320 58.100 -0.229 0.000 1.209 221 Y CB -0.101 38.273 38.460 -0.144 0.000 1.166 221 Y HN 0.377 nan 8.280 nan 0.000 0.531 222 S N 0.154 115.300 115.700 -0.923 0.000 2.434 222 S HA -0.385 4.085 4.470 -0.000 0.000 0.243 222 S C 2.216 176.357 174.600 -0.766 0.000 1.045 222 S CA 1.231 58.547 58.200 -1.473 0.000 1.019 222 S CB -0.556 62.133 63.200 -0.851 0.000 0.811 222 S HN 0.458 nan 8.310 nan 0.000 0.485 223 A N 1.178 123.713 122.820 -0.474 0.000 2.255 223 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 223 A C 1.954 179.527 177.584 -0.019 0.000 1.175 223 A CA 1.449 53.417 52.037 -0.115 0.000 0.682 223 A CB -0.992 18.108 19.000 0.166 0.000 0.784 223 A HN 0.716 nan 8.150 nan 0.000 0.482 224 I N -1.265 119.365 120.570 0.098 0.000 2.546 224 I HA -0.221 3.949 4.170 -0.000 0.000 0.255 224 I C 2.507 178.794 176.117 0.283 0.000 1.163 224 I CA 0.781 62.308 61.300 0.378 0.000 1.457 224 I CB -0.257 38.011 38.000 0.447 0.000 1.092 224 I HN 0.307 nan 8.210 nan 0.000 0.434 225 R N 0.341 120.953 120.500 0.186 0.000 2.133 225 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 225 R C 2.213 178.598 176.300 0.142 0.000 1.151 225 R CA 1.684 57.905 56.100 0.202 0.000 0.971 225 R CB -0.741 29.660 30.300 0.170 0.000 0.866 225 R HN 0.244 nan 8.270 nan 0.000 0.447 226 V N -0.198 119.762 119.914 0.077 0.000 2.402 226 V HA -0.338 3.782 4.120 -0.000 0.000 0.264 226 V C 2.128 178.284 176.094 0.104 0.000 1.112 226 V CA 2.173 64.498 62.300 0.042 0.000 1.110 226 V CB -1.103 30.679 31.823 -0.068 0.000 0.689 226 V HN 0.636 nan 8.190 nan 0.000 0.459 227 G N -0.363 108.531 108.800 0.155 0.000 2.570 227 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 227 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 227 G C 1.581 176.557 174.900 0.127 0.000 1.168 227 G CA 0.897 46.089 45.100 0.153 0.000 0.831 227 G HN 0.574 nan 8.290 nan 0.000 0.564 228 T N -0.672 113.939 114.554 0.096 0.000 3.113 228 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 228 T C 2.157 176.905 174.700 0.079 0.000 1.143 228 T CA 0.933 63.048 62.100 0.026 0.000 1.090 228 T CB 0.142 69.038 68.868 0.047 0.000 0.922 228 T HN 0.028 nan 8.240 nan 0.000 0.521 229 V N 2.729 122.719 119.914 0.126 0.000 2.287 229 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 229 V C 2.771 178.939 176.094 0.122 0.000 1.053 229 V CA 2.258 64.639 62.300 0.136 0.000 1.027 229 V CB -0.662 31.237 31.823 0.127 0.000 0.646 229 V HN 0.631 nan 8.190 nan 0.000 0.447 230 V N -0.210 119.787 119.914 0.138 0.000 2.982 230 V HA -0.144 3.976 4.120 -0.000 0.000 0.265 230 V C 2.093 178.265 176.094 0.128 0.000 1.122 230 V CA 2.113 64.504 62.300 0.152 0.000 1.143 230 V CB -2.159 29.782 31.823 0.198 0.000 0.726 230 V HN 0.794 nan 8.190 nan 0.000 0.507 231 T N -2.623 111.977 114.554 0.076 0.000 3.272 231 T HA 0.585 4.935 4.350 -0.000 0.000 0.250 231 T C 1.154 175.845 174.700 -0.016 0.000 1.082 231 T CA 0.465 62.576 62.100 0.017 0.000 0.968 231 T CB -0.019 68.797 68.868 -0.087 0.000 1.015 231 T HN 0.846 nan 8.240 nan 0.000 0.563 232 A N 1.534 124.320 122.820 -0.057 0.000 3.488 232 A HA 0.248 4.568 4.320 -0.000 0.000 0.147 232 A C 0.841 178.215 177.584 -0.350 0.000 1.216 232 A CA 0.215 52.086 52.037 -0.277 0.000 0.998 232 A CB -1.014 17.948 19.000 -0.063 0.000 1.066 232 A HN 0.526 nan 8.150 nan 0.000 0.548 233 Y N 1.290 121.504 120.300 -0.144 0.000 2.687 233 Y HA 0.158 4.708 4.550 -0.000 0.000 0.367 233 Y C 0.750 176.578 175.900 -0.121 0.000 1.119 233 Y CA 0.414 58.432 58.100 -0.138 0.000 1.459 233 Y CB -1.088 37.351 38.460 -0.036 0.000 1.399 233 Y HN 0.531 nan 8.280 nan 0.000 0.481 234 E N 1.211 121.378 120.200 -0.056 0.000 2.652 234 E HA -0.176 4.174 4.350 -0.000 0.000 0.255 234 E C -0.106 176.437 176.600 -0.095 0.000 0.952 234 E CA 0.499 56.872 56.400 -0.044 0.000 0.947 234 E CB 0.097 29.766 29.700 -0.051 0.000 0.912 234 E HN 0.509 nan 8.360 nan 0.000 0.489 235 D N 1.884 122.273 120.400 -0.018 0.000 3.068 235 D HA -0.193 4.447 4.640 -0.000 0.000 0.218 235 D C -0.469 175.866 176.300 0.057 0.000 1.145 235 D CA 1.078 55.075 54.000 -0.005 0.000 0.896 235 D CB -1.629 39.139 40.800 -0.054 0.000 1.105 235 D HN 0.425 nan 8.370 nan 0.000 0.423 236 C N -0.215 119.142 119.300 0.095 0.000 3.525 236 C HA 0.196 4.656 4.460 -0.000 0.000 0.289 236 C C 2.339 177.444 174.990 0.192 0.000 1.496 236 C CA 0.172 59.301 59.018 0.186 0.000 1.804 236 C CB -0.718 27.127 27.740 0.175 0.000 2.708 236 C HN 0.566 nan 8.230 nan 0.000 0.642 237 S N 1.470 117.261 115.700 0.152 0.000 2.461 237 S HA -0.141 4.329 4.470 -0.000 0.000 0.249 237 S C 1.774 176.548 174.600 0.290 0.000 1.012 237 S CA 1.832 60.150 58.200 0.196 0.000 0.982 237 S CB -0.594 62.710 63.200 0.172 0.000 0.764 237 S HN 0.656 nan 8.310 nan 0.000 0.506 238 G N 2.342 111.278 108.800 0.226 0.000 2.524 238 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 238 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 238 G C 1.288 176.381 174.900 0.323 0.000 1.239 238 G CA 0.941 46.218 45.100 0.294 0.000 0.798 238 G HN 0.539 nan 8.290 nan 0.000 0.557 239 L N 1.050 122.446 121.223 0.288 0.000 2.021 239 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 239 L C 2.915 179.946 176.870 0.268 0.000 1.074 239 L CA 2.001 57.011 54.840 0.283 0.000 0.760 239 L CB -0.843 41.417 42.059 0.334 0.000 0.889 239 L HN 0.106 nan 8.230 nan 0.000 0.433 240 V N -0.601 119.421 119.914 0.180 0.000 2.282 240 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 240 V C 2.622 178.806 176.094 0.150 0.000 1.057 240 V CA 2.003 64.350 62.300 0.079 0.000 1.032 240 V CB -1.193 30.650 31.823 0.033 0.000 0.645 240 V HN 0.566 nan 8.190 nan 0.000 0.447 241 S N -0.408 115.436 115.700 0.239 0.000 2.370 241 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 241 S C 1.745 176.434 174.600 0.147 0.000 1.033 241 S CA 2.100 60.411 58.200 0.185 0.000 1.011 241 S CB -0.487 62.853 63.200 0.233 0.000 0.852 241 S HN 0.617 nan 8.310 nan 0.000 0.457 242 F N 1.989 122.009 119.950 0.117 0.000 2.051 242 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 242 F C 2.779 178.693 175.800 0.190 0.000 1.122 242 F CA 1.922 60.026 58.000 0.173 0.000 1.201 242 F CB -1.023 38.121 39.000 0.240 0.000 0.978 242 F HN 0.163 nan 8.300 nan 0.000 0.472 243 T N -0.349 114.375 114.554 0.284 0.000 2.897 243 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 243 T C 1.911 176.592 174.700 -0.031 0.000 1.084 243 T CA 1.393 63.558 62.100 0.109 0.000 1.123 243 T CB -1.046 67.910 68.868 0.147 0.000 0.865 243 T HN 0.441 nan 8.240 nan 0.000 0.496 244 G N 0.240 109.035 108.800 -0.008 0.000 2.547 244 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.214 244 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.214 244 G C 1.046 175.892 174.900 -0.090 0.000 1.254 244 G CA 0.586 45.664 45.100 -0.036 0.000 0.817 244 G HN 0.465 nan 8.290 nan 0.000 0.551 245 F N 2.643 122.447 119.950 -0.243 0.000 2.240 245 F HA -0.414 4.113 4.527 -0.000 0.000 0.294 245 F C 2.651 178.231 175.800 -0.367 0.000 1.180 245 F CA 2.875 60.683 58.000 -0.319 0.000 1.295 245 F CB -0.916 37.871 39.000 -0.355 0.000 0.906 245 F HN 0.295 nan 8.300 nan 0.000 0.553 246 I N -0.979 119.249 120.570 -0.570 0.000 2.227 246 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 246 I C 2.354 178.183 176.117 -0.481 0.000 1.087 246 I CA 2.542 63.465 61.300 -0.628 0.000 1.352 246 I CB -0.822 36.872 38.000 -0.509 0.000 1.043 246 I HN 0.446 nan 8.210 nan 0.000 0.425 247 K N 0.732 120.924 120.400 -0.347 0.000 2.054 247 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 247 K C 1.649 178.092 176.600 -0.261 0.000 1.031 247 K CA 0.234 56.375 56.287 -0.244 0.000 0.952 247 K CB -0.190 32.216 32.500 -0.156 0.000 0.775 247 K HN 0.529 nan 8.250 nan 0.000 0.447 248 Q N 1.095 120.754 119.800 -0.235 0.000 3.047 248 Q HA -0.080 4.260 4.340 -0.000 0.000 0.188 248 Q C 0.995 176.812 176.000 -0.306 0.000 1.187 248 Q CA 0.956 56.636 55.803 -0.205 0.000 1.296 248 Q CB 0.107 28.760 28.738 -0.141 0.000 1.368 248 Q HN 0.364 nan 8.270 nan 0.000 0.711 249 I N -0.427 119.999 120.570 -0.241 0.000 4.907 249 I HA -0.527 3.643 4.170 -0.000 0.000 0.038 249 I C 0.462 176.342 176.117 -0.394 0.000 0.635 249 I CA 1.779 62.908 61.300 -0.284 0.000 0.213 249 I CB -1.434 36.382 38.000 -0.306 0.000 0.323 249 I HN 0.890 nan 8.210 nan 0.000 0.151 250 N N 2.950 121.233 118.700 -0.694 0.000 2.479 250 N HA 0.197 4.937 4.740 -0.000 0.000 0.257 250 N C -0.366 174.791 175.510 -0.589 0.000 1.232 250 N CA -0.244 52.316 53.050 -0.816 0.000 0.920 250 N CB 0.574 37.998 38.487 -1.773 0.000 1.105 250 N HN 0.506 nan 8.380 nan 0.000 0.444 251 L N 0.875 121.862 121.223 -0.393 0.000 2.865 251 L HA 0.258 4.598 4.340 -0.000 0.000 0.233 251 L C -0.294 176.420 176.870 -0.260 0.000 1.320 251 L CA -0.114 54.554 54.840 -0.286 0.000 1.225 251 L CB -1.018 40.926 42.059 -0.192 0.000 1.542 251 L HN 0.650 nan 8.230 nan 0.000 0.432 252 T N -0.563 113.777 114.554 -0.356 0.000 2.888 252 T HA 0.769 5.119 4.350 -0.000 0.000 0.283 252 T C 0.035 174.610 174.700 -0.209 0.000 1.013 252 T CA -0.287 61.666 62.100 -0.245 0.000 0.938 252 T CB 1.558 70.261 68.868 -0.276 0.000 1.298 252 T HN 0.316 nan 8.240 nan 0.000 0.580 253 A N 1.354 124.091 122.820 -0.139 0.000 3.156 253 A HA 0.544 4.864 4.320 -0.000 0.000 0.311 253 A C 0.566 178.098 177.584 -0.087 0.000 1.129 253 A CA -0.866 51.102 52.037 -0.113 0.000 0.809 253 A CB -0.307 18.645 19.000 -0.080 0.000 1.257 253 A HN 0.906 nan 8.150 nan 0.000 0.491 254 R N 0.433 120.881 120.500 -0.087 0.000 3.701 254 R HA -0.245 4.095 4.340 -0.000 0.000 0.276 254 R C 0.299 176.554 176.300 -0.076 0.000 1.150 254 R CA 1.998 58.086 56.100 -0.020 0.000 0.763 254 R CB -1.438 28.847 30.300 -0.024 0.000 1.147 254 R HN 0.555 nan 8.270 nan 0.000 0.489 255 E N 0.128 120.291 120.200 -0.062 0.000 2.536 255 E HA 0.173 4.523 4.350 -0.000 0.000 0.220 255 E C 1.536 178.143 176.600 0.012 0.000 0.876 255 E CA 0.584 56.957 56.400 -0.044 0.000 1.190 255 E CB 0.234 29.921 29.700 -0.020 0.000 1.191 255 E HN 0.398 nan 8.360 nan 0.000 0.557 256 A N 1.846 124.670 122.820 0.006 0.000 2.024 256 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 256 A C 2.120 179.663 177.584 -0.069 0.000 1.164 256 A CA 0.943 53.036 52.037 0.093 0.000 0.643 256 A CB -0.745 18.238 19.000 -0.029 0.000 0.806 256 A HN 0.340 nan 8.150 nan 0.000 0.451 257 I N -0.801 119.565 120.570 -0.341 0.000 2.502 257 I HA -0.243 3.927 4.170 -0.000 0.000 0.258 257 I C 2.181 178.025 176.117 -0.454 0.000 1.172 257 I CA 0.724 61.549 61.300 -0.790 0.000 1.430 257 I CB -0.365 37.358 38.000 -0.462 0.000 1.086 257 I HN 0.276 nan 8.210 nan 0.000 0.440 258 L N 0.008 121.128 121.223 -0.171 0.000 2.131 258 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 258 L C 2.082 178.867 176.870 -0.143 0.000 1.092 258 L CA 1.906 56.677 54.840 -0.115 0.000 0.759 258 L CB -0.949 41.037 42.059 -0.121 0.000 0.903 258 L HN 0.194 nan 8.230 nan 0.000 0.435 259 Y N -2.143 118.069 120.300 -0.145 0.000 2.571 259 Y HA -0.052 4.498 4.550 -0.000 0.000 0.294 259 Y C 0.692 176.149 175.900 -0.739 0.000 1.141 259 Y CA -0.272 57.572 58.100 -0.427 0.000 1.308 259 Y CB -0.398 38.041 38.460 -0.035 0.000 1.002 259 Y HN -0.072 nan 8.280 nan 0.000 0.551 260 F N 0.855 120.520 119.950 -0.475 0.000 2.556 260 F HA 0.076 4.603 4.527 -0.000 0.000 0.344 260 F C -0.089 175.650 175.800 -0.103 0.000 1.255 260 F CA -1.004 56.639 58.000 -0.596 0.000 1.091 260 F CB -1.486 37.026 39.000 -0.814 0.000 1.325 260 F HN -0.041 nan 8.300 nan 0.000 0.627 261 F N 2.754 122.978 119.950 0.456 0.000 2.871 261 F HA 0.173 4.700 4.527 -0.000 0.000 0.317 261 F C 0.819 176.928 175.800 0.515 0.000 1.193 261 F CA -0.178 58.082 58.000 0.433 0.000 1.311 261 F CB -0.201 39.031 39.000 0.387 0.000 1.380 261 F HN 0.365 nan 8.300 nan 0.000 0.557 262 H N 0.902 120.374 119.070 0.670 0.000 3.029 262 H HA 0.120 4.676 4.556 -0.000 0.000 0.358 262 H C 0.489 175.922 175.328 0.175 0.000 1.129 262 H CA -0.778 55.458 56.048 0.313 0.000 1.230 262 H CB 1.953 31.729 29.762 0.022 0.000 1.827 262 H HN 0.204 nan 8.280 nan 0.000 0.530 263 K N 2.798 123.222 120.400 0.039 0.000 2.059 263 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 263 K C 1.006 177.671 176.600 0.107 0.000 1.050 263 K CA 1.834 58.172 56.287 0.085 0.000 0.927 263 K CB 0.153 32.656 32.500 0.005 0.000 0.714 263 K HN 0.482 nan 8.250 nan 0.000 0.447 264 N N 0.500 119.263 118.700 0.105 0.000 2.096 264 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 264 N C 1.624 176.964 175.510 -0.284 0.000 1.017 264 N CA 1.676 54.529 53.050 -0.330 0.000 0.870 264 N CB -0.669 37.220 38.487 -0.997 0.000 1.024 264 N HN 0.206 nan 8.380 nan 0.000 0.434 265 F N 1.804 121.774 119.950 0.033 0.000 2.250 265 F HA -0.084 4.443 4.527 -0.000 0.000 0.301 265 F C 2.166 178.039 175.800 0.121 0.000 1.077 265 F CA 0.545 58.615 58.000 0.116 0.000 1.348 265 F CB -0.567 38.583 39.000 0.251 0.000 1.040 265 F HN 0.118 nan 8.300 nan 0.000 0.509 266 E N 0.641 120.994 120.200 0.255 0.000 2.037 266 E HA -0.303 4.047 4.350 -0.000 0.000 0.214 266 E C 2.082 178.753 176.600 0.118 0.000 1.041 266 E CA 2.093 58.595 56.400 0.170 0.000 0.872 266 E CB -0.504 29.263 29.700 0.113 0.000 0.785 266 E HN 0.504 nan 8.360 nan 0.000 0.476 267 E N 0.580 120.820 120.200 0.065 0.000 2.147 267 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 267 E C 2.090 178.705 176.600 0.024 0.000 1.005 267 E CA 1.363 57.774 56.400 0.019 0.000 0.810 267 E CB -0.190 29.498 29.700 -0.020 0.000 0.736 267 E HN 0.377 nan 8.360 nan 0.000 0.460 268 E N 0.291 120.536 120.200 0.076 0.000 2.046 268 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 268 E C 2.227 178.844 176.600 0.029 0.000 0.982 268 E CA 0.562 56.997 56.400 0.059 0.000 0.800 268 E CB 0.026 29.822 29.700 0.161 0.000 0.756 268 E HN 0.181 nan 8.360 nan 0.000 0.449 269 I N 1.314 121.972 120.570 0.147 0.000 2.099 269 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 269 I C 2.578 178.791 176.117 0.160 0.000 1.066 269 I CA 1.429 62.852 61.300 0.206 0.000 1.324 269 I CB -1.139 37.018 38.000 0.262 0.000 1.037 269 I HN 0.122 nan 8.210 nan 0.000 0.401 270 R N 0.890 121.459 120.500 0.115 0.000 2.170 270 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 270 R C 2.411 178.719 176.300 0.014 0.000 1.145 270 R CA 1.569 57.715 56.100 0.077 0.000 0.984 270 R CB -0.177 30.153 30.300 0.051 0.000 0.869 270 R HN 0.288 nan 8.270 nan 0.000 0.455 271 R N 0.408 120.871 120.500 -0.060 0.000 2.127 271 R HA -0.021 4.319 4.340 -0.000 0.000 0.217 271 R C 2.286 178.423 176.300 -0.271 0.000 1.074 271 R CA 1.359 57.377 56.100 -0.136 0.000 0.991 271 R CB -0.010 30.153 30.300 -0.228 0.000 0.895 271 R HN 0.372 nan 8.270 nan 0.000 0.450 272 M N -2.165 117.178 119.600 -0.429 0.000 2.510 272 M HA 0.195 4.675 4.480 -0.000 0.000 0.256 272 M C -0.024 175.923 176.300 -0.588 0.000 1.132 272 M CA 1.031 55.937 55.300 -0.657 0.000 1.105 272 M CB 0.370 32.481 32.600 -0.816 0.000 1.375 272 M HN -0.095 nan 8.290 nan 0.000 0.477 273 F N 1.786 121.731 119.950 -0.008 0.000 2.925 273 F HA 0.394 4.921 4.527 -0.000 0.000 0.302 273 F C 0.387 176.173 175.800 -0.022 0.000 1.189 273 F CA -0.995 57.003 58.000 -0.003 0.000 1.346 273 F CB -0.035 38.939 39.000 -0.045 0.000 0.954 273 F HN 0.145 nan 8.300 nan 0.000 0.506 274 E N 3.835 124.070 120.200 0.060 0.000 2.376 274 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 274 E C -2.196 174.380 176.600 -0.040 0.000 1.009 274 E CA -1.716 54.636 56.400 -0.081 0.000 0.902 274 E CB 0.541 30.004 29.700 -0.395 0.000 0.972 274 E HN 0.019 nan 8.360 nan 0.000 0.439 275 P HA 0.289 nan 4.420 nan 0.000 0.278 275 P C 0.483 177.747 177.300 -0.060 0.000 1.258 275 P CA 0.274 63.356 63.100 -0.029 0.000 0.811 275 P CB 1.508 33.194 31.700 -0.022 0.000 1.063 276 G N 0.140 108.918 108.800 -0.036 0.000 2.850 276 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.207 276 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.207 276 G C -0.172 174.719 174.900 -0.015 0.000 1.302 276 G CA -0.412 44.674 45.100 -0.024 0.000 0.832 276 G HN 0.581 nan 8.290 nan 0.000 0.543 277 Q N 2.159 121.943 119.800 -0.026 0.000 2.308 277 Q HA 0.363 4.703 4.340 -0.000 0.000 0.313 277 Q C 0.535 176.431 176.000 -0.174 0.000 1.075 277 Q CA 0.573 56.348 55.803 -0.046 0.000 0.995 277 Q CB 0.273 29.001 28.738 -0.017 0.000 1.107 277 Q HN 0.714 nan 8.270 nan 0.000 0.380 278 E N 1.959 122.086 120.200 -0.123 0.000 2.773 278 E HA -0.013 4.337 4.350 -0.000 0.000 0.302 278 E C 0.464 176.904 176.600 -0.267 0.000 1.574 278 E CA -0.030 56.306 56.400 -0.107 0.000 1.775 278 E CB -0.076 29.647 29.700 0.038 0.000 1.413 278 E HN 0.611 nan 8.360 nan 0.000 0.471 279 T N 0.793 115.037 114.554 -0.517 0.000 2.653 279 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 279 T C 1.827 176.439 174.700 -0.146 0.000 1.035 279 T CA 1.711 63.460 62.100 -0.584 0.000 1.154 279 T CB 0.002 68.641 68.868 -0.383 0.000 0.862 279 T HN 0.443 nan 8.240 nan 0.000 0.441 280 A N 0.678 123.458 122.820 -0.067 0.000 2.178 280 A HA 0.322 4.642 4.320 -0.000 0.000 0.211 280 A C 1.061 178.663 177.584 0.030 0.000 1.157 280 A CA -0.038 52.004 52.037 0.008 0.000 0.780 280 A CB -0.104 18.903 19.000 0.012 0.000 0.828 280 A HN 0.332 nan 8.150 nan 0.000 0.476 281 V N 1.588 121.519 119.914 0.028 0.000 2.529 281 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 281 V C -1.185 174.944 176.094 0.057 0.000 1.028 281 V CA -0.560 61.772 62.300 0.052 0.000 1.074 281 V CB 0.837 32.698 31.823 0.063 0.000 0.958 281 V HN 0.305 nan 8.190 nan 0.000 0.481 282 P HA -0.133 nan 4.420 nan 0.000 0.217 282 P C 0.752 177.895 177.300 -0.263 0.000 1.148 282 P CA 1.507 64.572 63.100 -0.059 0.000 0.828 282 P CB 0.078 31.803 31.700 0.042 0.000 0.783 283 H N -2.202 116.903 119.070 0.058 0.000 2.637 283 H HA 0.238 4.794 4.556 -0.000 0.000 0.245 283 H C 0.546 175.891 175.328 0.028 0.000 1.190 283 H CA -0.108 55.969 56.048 0.048 0.000 0.934 283 H CB 0.423 30.204 29.762 0.031 0.000 1.950 283 H HN 0.149 nan 8.280 nan 0.000 0.614 284 S N -0.887 114.883 115.700 0.116 0.000 2.634 284 S HA 0.067 4.537 4.470 -0.000 0.000 0.261 284 S C 1.253 175.930 174.600 0.129 0.000 1.271 284 S CA -0.486 57.762 58.200 0.081 0.000 0.985 284 S CB 0.574 63.859 63.200 0.142 0.000 0.968 284 S HN 0.267 nan 8.310 nan 0.000 0.568 285 Y N -0.509 119.929 120.300 0.229 0.000 2.224 285 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 285 Y C 2.087 178.147 175.900 0.266 0.000 1.146 285 Y CA 1.486 59.723 58.100 0.230 0.000 1.182 285 Y CB -0.461 38.120 38.460 0.202 0.000 0.983 285 Y HN 0.770 nan 8.280 nan 0.000 0.524 286 F N 1.438 121.552 119.950 0.274 0.000 2.141 286 F HA -0.315 4.212 4.527 -0.000 0.000 0.300 286 F C 2.045 177.948 175.800 0.172 0.000 1.079 286 F CA 1.775 59.913 58.000 0.231 0.000 1.264 286 F CB -0.530 38.521 39.000 0.086 0.000 1.011 286 F HN 0.121 nan 8.300 nan 0.000 0.487 287 I N -2.951 117.643 120.570 0.039 0.000 3.241 287 I HA -0.143 4.027 4.170 -0.000 0.000 0.280 287 I C 0.740 176.368 176.117 -0.814 0.000 1.320 287 I CA 1.408 62.388 61.300 -0.534 0.000 1.413 287 I CB -0.542 37.090 38.000 -0.613 0.000 1.060 287 I HN 0.222 nan 8.210 nan 0.000 0.500 288 H N -0.394 118.596 119.070 -0.134 0.000 3.566 288 H HA 0.095 4.651 4.556 -0.000 0.000 0.259 288 H C 1.357 176.593 175.328 -0.154 0.000 1.184 288 H CA 0.177 56.130 56.048 -0.159 0.000 1.107 288 H CB -0.186 29.525 29.762 -0.086 0.000 1.726 288 H HN 0.479 nan 8.280 nan 0.000 0.743 289 F N 2.337 122.241 119.950 -0.076 0.000 2.087 289 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 289 F C 2.417 178.197 175.800 -0.034 0.000 1.100 289 F CA 1.588 59.564 58.000 -0.040 0.000 1.226 289 F CB -0.282 38.669 39.000 -0.082 0.000 0.983 289 F HN -0.115 nan 8.300 nan 0.000 0.479 290 R N 1.566 121.298 120.500 -1.280 0.000 2.096 290 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 290 R C 2.335 178.461 176.300 -0.291 0.000 1.127 290 R CA 1.867 57.426 56.100 -0.902 0.000 0.968 290 R CB -1.033 28.620 30.300 -1.079 0.000 0.861 290 R HN 0.583 nan 8.270 nan 0.000 0.440 291 S N -0.905 114.663 115.700 -0.219 0.000 2.489 291 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 291 S C 1.797 176.389 174.600 -0.013 0.000 0.995 291 S CA 0.493 58.640 58.200 -0.087 0.000 0.934 291 S CB -0.124 63.005 63.200 -0.119 0.000 0.771 291 S HN 0.303 nan 8.310 nan 0.000 0.522 292 L N 0.641 121.863 121.223 -0.002 0.000 2.189 292 L HA 0.456 4.796 4.340 -0.000 0.000 0.199 292 L C 1.340 178.360 176.870 0.250 0.000 1.074 292 L CA 0.554 55.453 54.840 0.098 0.000 0.783 292 L CB -0.551 41.492 42.059 -0.028 0.000 0.955 292 L HN 0.596 nan 8.230 nan 0.000 0.460 293 G N -1.057 107.827 108.800 0.140 0.000 2.350 293 G HA2 0.259 4.219 3.960 -0.000 0.000 0.305 293 G HA3 0.259 4.219 3.960 -0.000 0.000 0.305 293 G C -1.075 173.903 174.900 0.130 0.000 1.479 293 G CA -0.914 44.259 45.100 0.122 0.000 0.949 293 G HN 0.012 nan 8.290 nan 0.000 0.651 294 L N 0.028 121.318 121.223 0.112 0.000 3.162 294 L HA -0.206 4.134 4.340 -0.000 0.000 0.673 294 L C 1.299 178.311 176.870 0.236 0.000 1.045 294 L CA 1.165 56.082 54.840 0.128 0.000 1.297 294 L CB -1.335 40.774 42.059 0.084 0.000 1.732 294 L HN 1.858 nan 8.230 nan 0.000 0.855 295 S N -0.924 114.911 115.700 0.225 0.000 2.660 295 S HA 0.424 4.894 4.470 -0.000 0.000 0.262 295 S C 1.351 176.092 174.600 0.235 0.000 1.006 295 S CA 0.792 59.195 58.200 0.338 0.000 1.174 295 S CB 0.690 64.031 63.200 0.236 0.000 0.939 295 S HN 1.833 nan 8.310 nan 0.000 0.438 296 G N 3.869 112.755 108.800 0.144 0.000 2.698 296 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.337 296 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.337 296 G C -0.525 174.442 174.900 0.113 0.000 1.196 296 G CA 1.032 46.193 45.100 0.102 0.000 0.965 296 G HN 0.831 nan 8.290 nan 0.000 0.550 297 K N 0.796 121.282 120.400 0.142 0.000 2.292 297 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 297 K C -0.124 176.638 176.600 0.271 0.000 0.940 297 K CA -0.348 56.042 56.287 0.172 0.000 0.811 297 K CB 1.708 34.305 32.500 0.161 0.000 1.120 297 K HN 0.634 nan 8.250 nan 0.000 0.428 298 S N 3.528 119.380 115.700 0.253 0.000 2.525 298 S HA 0.087 4.557 4.470 -0.000 0.000 0.285 298 S C -1.434 173.263 174.600 0.161 0.000 1.283 298 S CA -0.838 57.578 58.200 0.361 0.000 1.072 298 S CB 0.209 63.628 63.200 0.365 0.000 0.867 298 S HN 0.373 nan 8.310 nan 0.000 0.492 299 P HA 0.111 nan 4.420 nan 0.000 0.255 299 P C -0.468 176.423 177.300 -0.681 0.000 1.357 299 P CA 0.329 62.940 63.100 -0.815 0.000 0.839 299 P CB -0.327 30.696 31.700 -1.129 0.000 1.356 300 Y N -0.758 119.487 120.300 -0.092 0.000 2.500 300 Y HA 0.117 4.667 4.550 -0.000 0.000 0.246 300 Y C 1.640 177.544 175.900 0.007 0.000 1.146 300 Y CA -0.360 57.735 58.100 -0.008 0.000 1.230 300 Y CB 0.007 38.555 38.460 0.145 0.000 1.214 300 Y HN -0.048 nan 8.280 nan 0.000 0.526 301 S N -0.085 115.676 115.700 0.101 0.000 2.589 301 S HA -0.019 4.451 4.470 -0.000 0.000 0.265 301 S C 1.567 176.142 174.600 -0.043 0.000 1.342 301 S CA 0.030 58.255 58.200 0.041 0.000 1.005 301 S CB 1.153 64.372 63.200 0.032 0.000 0.909 301 S HN 0.371 nan 8.310 nan 0.000 0.555 302 S N 1.204 116.801 115.700 -0.172 0.000 2.474 302 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 302 S C 1.020 175.439 174.600 -0.302 0.000 0.997 302 S CA 0.886 58.816 58.200 -0.451 0.000 0.949 302 S CB -0.766 61.752 63.200 -1.136 0.000 0.766 302 S HN 0.766 nan 8.310 nan 0.000 0.517 303 N N 2.699 121.309 118.700 -0.150 0.000 2.305 303 N HA 0.306 5.046 4.740 -0.000 0.000 0.179 303 N C 1.976 177.486 175.510 -0.000 0.000 1.019 303 N CA 1.104 54.113 53.050 -0.067 0.000 0.869 303 N CB -0.966 37.507 38.487 -0.023 0.000 1.000 303 N HN 0.463 nan 8.380 nan 0.000 0.431 304 A N 0.431 123.251 122.820 -0.001 0.000 1.884 304 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 304 A C 1.540 179.089 177.584 -0.058 0.000 1.197 304 A CA 1.621 53.622 52.037 -0.061 0.000 0.637 304 A CB -0.818 18.020 19.000 -0.271 0.000 0.827 304 A HN 0.200 nan 8.150 nan 0.000 0.450 305 V N 0.193 120.087 119.914 -0.033 0.000 2.908 305 V HA 0.418 4.538 4.120 -0.000 0.000 0.369 305 V C 1.484 177.662 176.094 0.139 0.000 1.259 305 V CA 0.263 62.586 62.300 0.038 0.000 1.406 305 V CB -0.546 31.277 31.823 -0.000 0.000 1.475 305 V HN 0.583 nan 8.190 nan 0.000 0.587 306 G N 0.906 109.768 108.800 0.103 0.000 2.739 306 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 306 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 306 G C 1.233 176.213 174.900 0.133 0.000 1.298 306 G CA 1.394 46.536 45.100 0.071 0.000 0.804 306 G HN 0.645 nan 8.290 nan 0.000 0.623 307 H N 0.111 119.232 119.070 0.085 0.000 2.330 307 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 307 H C 2.821 178.278 175.328 0.215 0.000 1.111 307 H CA 1.684 57.748 56.048 0.028 0.000 1.226 307 H CB -0.696 28.925 29.762 -0.235 0.000 1.355 307 H HN 0.188 nan 8.280 nan 0.000 0.485 308 V N 1.121 121.296 119.914 0.435 0.000 2.233 308 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 308 V C 2.328 178.518 176.094 0.159 0.000 1.050 308 V CA 2.053 64.531 62.300 0.297 0.000 1.010 308 V CB -0.985 31.017 31.823 0.299 0.000 0.637 308 V HN 0.199 nan 8.190 nan 0.000 0.444 309 F N 1.838 121.846 119.950 0.097 0.000 2.027 309 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 309 F C 2.438 178.309 175.800 0.118 0.000 1.129 309 F CA 2.494 60.551 58.000 0.094 0.000 1.195 309 F CB -0.607 38.489 39.000 0.160 0.000 0.960 309 F HN 0.192 nan 8.300 nan 0.000 0.485 310 N N 0.677 119.624 118.700 0.412 0.000 2.049 310 N HA -0.256 4.484 4.740 -0.000 0.000 0.198 310 N C 1.812 177.486 175.510 0.274 0.000 1.030 310 N CA 1.786 55.090 53.050 0.424 0.000 0.870 310 N CB -1.125 37.593 38.487 0.384 0.000 1.045 310 N HN 0.380 nan 8.380 nan 0.000 0.434 311 L N 1.389 122.713 121.223 0.168 0.000 1.971 311 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 311 L C 2.053 178.775 176.870 -0.247 0.000 1.072 311 L CA 1.450 56.315 54.840 0.040 0.000 0.758 311 L CB -0.783 41.205 42.059 -0.119 0.000 0.889 311 L HN 0.185 nan 8.230 nan 0.000 0.433 312 I N -0.795 119.428 120.570 -0.580 0.000 2.145 312 I HA -0.404 3.766 4.170 -0.000 0.000 0.244 312 I C 2.462 178.089 176.117 -0.816 0.000 1.075 312 I CA 1.674 62.389 61.300 -0.975 0.000 1.332 312 I CB -0.735 36.613 38.000 -1.087 0.000 1.033 312 I HN 0.458 nan 8.210 nan 0.000 0.410 313 H N -0.410 118.246 119.070 -0.691 0.000 2.403 313 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 313 H C 2.316 177.263 175.328 -0.635 0.000 1.059 313 H CA 1.166 56.672 56.048 -0.903 0.000 1.363 313 H CB -0.424 28.316 29.762 -1.705 0.000 1.410 313 H HN 0.304 nan 8.280 nan 0.000 0.528 314 F N 0.849 120.683 119.950 -0.192 0.000 2.095 314 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 314 F C 2.701 178.611 175.800 0.182 0.000 1.104 314 F CA 0.964 59.046 58.000 0.137 0.000 1.232 314 F CB -0.639 38.499 39.000 0.230 0.000 0.987 314 F HN -0.109 nan 8.300 nan 0.000 0.475 315 V N 0.124 120.171 119.914 0.221 0.000 2.332 315 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 315 V C 2.657 178.860 176.094 0.181 0.000 1.055 315 V CA 1.989 64.401 62.300 0.187 0.000 1.038 315 V CB -1.647 30.291 31.823 0.191 0.000 0.651 315 V HN 0.523 nan 8.190 nan 0.000 0.450 316 G N -0.810 108.025 108.800 0.058 0.000 2.459 316 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 316 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 316 G C 1.726 176.669 174.900 0.071 0.000 1.183 316 G CA 1.458 46.581 45.100 0.038 0.000 0.776 316 G HN 0.558 nan 8.290 nan 0.000 0.552 317 C N -0.940 118.404 119.300 0.072 0.000 2.425 317 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 317 C C 2.405 177.479 174.990 0.142 0.000 1.280 317 C CA 0.603 59.689 59.018 0.113 0.000 1.744 317 C CB -1.276 26.596 27.740 0.221 0.000 1.989 317 C HN 0.537 nan 8.230 nan 0.000 0.491 318 Y N 0.793 121.099 120.300 0.009 0.000 2.333 318 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 318 Y C 2.228 178.032 175.900 -0.161 0.000 1.144 318 Y CA 1.398 59.359 58.100 -0.232 0.000 1.228 318 Y CB -0.217 38.055 38.460 -0.314 0.000 0.985 318 Y HN 0.277 nan 8.280 nan 0.000 0.542 319 M N -0.873 118.844 119.600 0.195 0.000 2.453 319 M HA 0.202 4.682 4.480 -0.000 0.000 0.239 319 M C 1.365 177.774 176.300 0.181 0.000 1.151 319 M CA 0.711 56.174 55.300 0.271 0.000 0.989 319 M CB 0.348 33.132 32.600 0.306 0.000 1.548 319 M HN 0.388 nan 8.290 nan 0.000 0.479 320 G N 0.361 109.203 108.800 0.069 0.000 2.155 320 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 320 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 320 G C 0.026 174.943 174.900 0.028 0.000 0.983 320 G CA -0.146 44.980 45.100 0.044 0.000 0.676 320 G HN 0.448 nan 8.290 nan 0.000 0.528 321 Q N 0.048 119.866 119.800 0.030 0.000 2.271 321 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 321 Q C 1.794 177.774 176.000 -0.034 0.000 1.051 321 Q CA 0.311 56.119 55.803 0.009 0.000 0.901 321 Q CB 1.373 30.121 28.738 0.018 0.000 1.174 321 Q HN 0.259 nan 8.270 nan 0.000 0.385 322 V N 3.714 123.613 119.914 -0.024 0.000 2.427 322 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 322 V C 2.389 178.454 176.094 -0.050 0.000 1.051 322 V CA 1.524 63.797 62.300 -0.045 0.000 1.048 322 V CB -0.470 31.363 31.823 0.018 0.000 0.666 322 V HN 0.706 nan 8.190 nan 0.000 0.456 323 R N 1.690 122.174 120.500 -0.027 0.000 2.103 323 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 323 R C 2.582 178.818 176.300 -0.106 0.000 1.132 323 R CA 2.738 58.817 56.100 -0.035 0.000 0.925 323 R CB -1.030 29.270 30.300 -0.001 0.000 0.842 323 R HN 0.653 nan 8.270 nan 0.000 0.430 324 S N 0.724 116.355 115.700 -0.115 0.000 2.419 324 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 324 S C 2.167 176.582 174.600 -0.307 0.000 1.016 324 S CA 0.965 58.994 58.200 -0.285 0.000 0.974 324 S CB -0.490 62.702 63.200 -0.013 0.000 0.786 324 S HN 0.289 nan 8.310 nan 0.000 0.492 325 L N 3.186 124.299 121.223 -0.185 0.000 2.043 325 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 325 L C 0.467 177.288 176.870 -0.082 0.000 1.075 325 L CA 1.818 56.552 54.840 -0.176 0.000 0.752 325 L CB -0.998 40.856 42.059 -0.341 0.000 0.891 325 L HN 0.722 nan 8.230 nan 0.000 0.432 326 N N -0.942 117.730 118.700 -0.047 0.000 2.818 326 N HA 0.505 5.245 4.740 -0.000 0.000 0.301 326 N C -0.724 174.806 175.510 0.033 0.000 1.821 326 N CA 0.177 53.260 53.050 0.055 0.000 0.930 326 N CB 0.491 39.063 38.487 0.143 0.000 1.263 326 N HN 0.154 nan 8.380 nan 0.000 0.487 327 A N 0.297 123.148 122.820 0.050 0.000 2.340 327 A HA 0.712 5.032 4.320 -0.000 0.000 0.331 327 A C 0.327 178.049 177.584 0.230 0.000 1.140 327 A CA -0.713 51.362 52.037 0.064 0.000 0.801 327 A CB 0.541 19.418 19.000 -0.204 0.000 1.234 327 A HN 0.473 nan 8.150 nan 0.000 0.469 328 T N -0.053 114.590 114.554 0.148 0.000 2.834 328 T HA 0.361 4.711 4.350 -0.000 0.000 0.298 328 T C 0.167 174.881 174.700 0.023 0.000 0.966 328 T CA -0.236 61.895 62.100 0.052 0.000 1.141 328 T CB 0.409 69.280 68.868 0.005 0.000 0.905 328 T HN 1.261 nan 8.240 nan 0.000 0.535 329 V N 5.580 125.296 119.914 -0.330 0.000 2.649 329 V HA 0.318 4.438 4.120 -0.000 0.000 0.292 329 V C 0.115 176.040 176.094 -0.282 0.000 1.055 329 V CA -1.109 60.776 62.300 -0.692 0.000 1.023 329 V CB 0.170 31.160 31.823 -1.388 0.000 0.992 329 V HN 0.816 nan 8.190 nan 0.000 0.480 330 I N 7.118 127.602 120.570 -0.143 0.000 2.436 330 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 330 I C 1.336 177.368 176.117 -0.142 0.000 1.083 330 I CA 0.532 61.766 61.300 -0.110 0.000 1.372 330 I CB 0.094 38.053 38.000 -0.068 0.000 1.408 330 I HN 0.808 nan 8.210 nan 0.000 0.516 331 A N 6.074 128.829 122.820 -0.110 0.000 2.014 331 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 331 A C 2.228 179.780 177.584 -0.053 0.000 1.163 331 A CA 1.397 53.390 52.037 -0.073 0.000 0.652 331 A CB -0.055 18.924 19.000 -0.035 0.000 0.808 331 A HN 0.755 nan 8.150 nan 0.000 0.449 332 A N -0.820 121.959 122.820 -0.068 0.000 1.874 332 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 332 A C 1.349 178.867 177.584 -0.109 0.000 1.189 332 A CA 1.075 53.078 52.037 -0.056 0.000 0.615 332 A CB -1.029 17.945 19.000 -0.042 0.000 0.830 332 A HN 0.540 nan 8.150 nan 0.000 0.443 333 C N 1.678 120.832 119.300 -0.243 0.000 2.734 333 C HA 0.489 4.949 4.460 -0.000 0.000 0.398 333 C C 1.327 176.041 174.990 -0.459 0.000 1.090 333 C CA -0.737 57.902 59.018 -0.632 0.000 1.251 333 C CB -2.528 24.637 27.740 -0.958 0.000 1.789 333 C HN 0.781 nan 8.230 nan 0.000 0.556 334 A N 4.288 127.020 122.820 -0.146 0.000 1.581 334 A HA -0.153 4.167 4.320 -0.000 0.000 0.267 334 A C -1.006 176.551 177.584 -0.046 0.000 1.120 334 A CA 0.389 52.421 52.037 -0.008 0.000 1.028 334 A CB -0.425 18.611 19.000 0.061 0.000 1.039 334 A HN 0.662 nan 8.150 nan 0.000 0.263 335 P HA -0.065 nan 4.420 nan 0.000 0.221 335 P C 1.251 178.421 177.300 -0.217 0.000 1.155 335 P CA 1.057 64.054 63.100 -0.172 0.000 0.812 335 P CB 0.004 31.483 31.700 -0.369 0.000 0.801 336 H N -0.420 118.689 119.070 0.064 0.000 2.489 336 H HA -0.070 4.486 4.556 -0.000 0.000 0.293 336 H C 1.809 177.142 175.328 0.007 0.000 1.066 336 H CA 1.303 57.419 56.048 0.114 0.000 1.305 336 H CB 0.076 29.901 29.762 0.106 0.000 1.386 336 H HN 0.307 nan 8.280 nan 0.000 0.551 337 E N -0.243 120.008 120.200 0.086 0.000 2.102 337 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 337 E C 2.104 178.699 176.600 -0.008 0.000 0.971 337 E CA 0.059 56.489 56.400 0.050 0.000 0.821 337 E CB 0.334 30.049 29.700 0.024 0.000 0.777 337 E HN 0.109 nan 8.360 nan 0.000 0.460 338 M N 0.872 120.433 119.600 -0.065 0.000 2.086 338 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 338 M C 2.618 178.820 176.300 -0.164 0.000 1.067 338 M CA 1.792 57.078 55.300 -0.023 0.000 1.116 338 M CB -1.431 31.228 32.600 0.098 0.000 1.348 338 M HN 0.163 nan 8.290 nan 0.000 0.407 339 S N 0.450 115.736 115.700 -0.691 0.000 2.392 339 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 339 S C 2.017 176.506 174.600 -0.184 0.000 1.041 339 S CA 1.780 59.389 58.200 -0.986 0.000 1.026 339 S CB -1.352 61.169 63.200 -1.133 0.000 0.845 339 S HN 0.267 nan 8.310 nan 0.000 0.465 340 V N 2.038 121.929 119.914 -0.037 0.000 2.220 340 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 340 V C 2.537 178.718 176.094 0.145 0.000 1.049 340 V CA 1.976 64.333 62.300 0.096 0.000 1.003 340 V CB -1.057 30.839 31.823 0.122 0.000 0.634 340 V HN 0.492 nan 8.190 nan 0.000 0.444 341 L N 1.402 122.712 121.223 0.143 0.000 2.042 341 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 341 L C 2.375 179.351 176.870 0.177 0.000 1.076 341 L CA 2.412 57.367 54.840 0.193 0.000 0.749 341 L CB -1.412 40.777 42.059 0.216 0.000 0.893 341 L HN 0.326 nan 8.230 nan 0.000 0.432 342 G N -1.141 107.755 108.800 0.160 0.000 2.503 342 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 342 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 342 G C 1.489 176.442 174.900 0.087 0.000 1.131 342 G CA 0.828 46.056 45.100 0.213 0.000 0.756 342 G HN 0.625 nan 8.290 nan 0.000 0.572 343 G N -0.034 108.811 108.800 0.074 0.000 2.484 343 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 343 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 343 G C 1.582 176.241 174.900 -0.401 0.000 1.219 343 G CA 0.998 45.934 45.100 -0.273 0.000 0.791 343 G HN 0.411 nan 8.290 nan 0.000 0.550 344 Y N 0.074 120.195 120.300 -0.298 0.000 2.151 344 Y HA -0.106 4.444 4.550 -0.000 0.000 0.284 344 Y C 2.776 178.640 175.900 -0.060 0.000 1.166 344 Y CA 0.859 58.916 58.100 -0.071 0.000 1.163 344 Y CB -0.293 38.173 38.460 0.009 0.000 0.974 344 Y HN 0.067 nan 8.280 nan 0.000 0.511 345 L N -0.844 120.440 121.223 0.102 0.000 2.072 345 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 345 L C 2.641 179.500 176.870 -0.018 0.000 1.079 345 L CA 1.877 56.758 54.840 0.069 0.000 0.752 345 L CB -1.637 40.557 42.059 0.224 0.000 0.906 345 L HN 0.247 nan 8.230 nan 0.000 0.436 346 G N -1.032 107.637 108.800 -0.219 0.000 2.446 346 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 346 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 346 G C 1.535 176.191 174.900 -0.407 0.000 1.168 346 G CA 0.865 45.716 45.100 -0.415 0.000 0.771 346 G HN 0.476 nan 8.290 nan 0.000 0.551 347 E N 0.252 120.062 120.200 -0.649 0.000 2.058 347 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 347 E C 2.298 178.894 176.600 -0.006 0.000 0.997 347 E CA 1.550 57.870 56.400 -0.134 0.000 0.801 347 E CB -0.173 29.465 29.700 -0.104 0.000 0.746 347 E HN 0.427 nan 8.360 nan 0.000 0.450 348 E N -0.508 119.609 120.200 -0.138 0.000 2.268 348 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 348 E C 1.086 177.467 176.600 -0.364 0.000 0.995 348 E CA 1.116 57.352 56.400 -0.274 0.000 0.836 348 E CB -0.171 29.270 29.700 -0.432 0.000 0.763 348 E HN 0.394 nan 8.360 nan 0.000 0.491 349 F N -1.241 118.736 119.950 0.044 0.000 2.678 349 F HA 0.237 4.764 4.527 -0.000 0.000 0.305 349 F C 0.247 176.115 175.800 0.113 0.000 1.090 349 F CA -0.639 57.374 58.000 0.020 0.000 1.272 349 F CB 0.402 39.370 39.000 -0.054 0.000 1.060 349 F HN -0.101 nan 8.300 nan 0.000 0.576 350 F N 0.773 120.827 119.950 0.174 0.000 2.405 350 F HA 0.536 5.063 4.527 -0.000 0.000 0.355 350 F C 1.033 176.894 175.800 0.101 0.000 1.121 350 F CA -0.421 57.674 58.000 0.157 0.000 1.112 350 F CB 0.958 40.099 39.000 0.235 0.000 1.126 350 F HN 0.113 nan 8.300 nan 0.000 0.481 351 G N 4.153 112.629 108.800 -0.540 0.000 2.203 351 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 351 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 351 G C -0.110 174.739 174.900 -0.085 0.000 1.012 351 G CA 0.596 45.450 45.100 -0.410 0.000 0.749 351 G HN 0.823 nan 8.290 nan 0.000 0.512 352 K N -0.648 119.751 120.400 -0.002 0.000 2.477 352 K HA 0.689 5.009 4.320 -0.000 0.000 0.255 352 K C -0.059 176.573 176.600 0.054 0.000 0.952 352 K CA -0.223 56.103 56.287 0.064 0.000 0.826 352 K CB 1.671 34.208 32.500 0.061 0.000 1.331 352 K HN 0.685 nan 8.250 nan 0.000 0.437 353 G N 0.336 109.170 108.800 0.056 0.000 2.704 353 G HA2 0.374 4.334 3.960 -0.000 0.000 0.293 353 G HA3 0.374 4.334 3.960 -0.000 0.000 0.293 353 G C -1.296 173.281 174.900 -0.538 0.000 1.421 353 G CA -0.721 44.193 45.100 -0.310 0.000 0.870 353 G HN 0.484 nan 8.290 nan 0.000 0.492 354 T N -0.879 113.260 114.554 -0.691 0.000 2.753 354 T HA 0.706 5.056 4.350 -0.000 0.000 0.297 354 T C -0.842 173.508 174.700 -0.583 0.000 0.981 354 T CA -0.480 61.372 62.100 -0.413 0.000 0.956 354 T CB 0.168 68.917 68.868 -0.197 0.000 0.936 354 T HN 0.241 nan 8.240 nan 0.000 0.463 355 F N 1.650 121.627 119.950 0.044 0.000 2.546 355 F HA 0.662 5.189 4.527 -0.000 0.000 0.320 355 F C 0.365 176.207 175.800 0.071 0.000 1.076 355 F CA -0.939 57.088 58.000 0.046 0.000 0.928 355 F CB 2.204 41.219 39.000 0.026 0.000 1.189 355 F HN 0.745 nan 8.300 nan 0.000 0.465 356 E N 0.625 120.989 120.200 0.273 0.000 2.392 356 E HA 0.509 4.859 4.350 -0.000 0.000 0.279 356 E C -1.439 175.292 176.600 0.219 0.000 0.964 356 E CA -1.386 55.169 56.400 0.257 0.000 0.777 356 E CB 1.571 31.413 29.700 0.238 0.000 1.249 356 E HN 0.452 nan 8.360 nan 0.000 0.449 357 R N 0.947 121.565 120.500 0.197 0.000 2.590 357 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 357 R C 0.353 176.770 176.300 0.195 0.000 1.061 357 R CA -0.305 55.781 56.100 -0.024 0.000 1.081 357 R CB 0.546 30.527 30.300 -0.531 0.000 0.984 357 R HN 0.533 nan 8.270 nan 0.000 0.448 358 R N 1.289 121.803 120.500 0.023 0.000 2.637 358 R HA 0.176 4.516 4.340 -0.000 0.000 0.262 358 R C -0.632 175.549 176.300 -0.198 0.000 0.959 358 R CA 0.274 56.400 56.100 0.043 0.000 1.061 358 R CB 0.663 30.893 30.300 -0.116 0.000 1.610 358 R HN 0.390 nan 8.270 nan 0.000 0.548 359 F N 0.473 120.343 119.950 -0.134 0.000 2.482 359 F HA 0.548 5.075 4.527 -0.000 0.000 0.331 359 F C -0.256 175.335 175.800 -0.349 0.000 1.115 359 F CA -0.841 57.130 58.000 -0.048 0.000 0.955 359 F CB 1.343 40.304 39.000 -0.064 0.000 1.136 359 F HN -0.290 nan 8.300 nan 0.000 0.452 360 F N 1.015 121.050 119.950 0.142 0.000 2.603 360 F HA 0.523 5.050 4.527 -0.000 0.000 0.317 360 F C 1.174 177.016 175.800 0.070 0.000 1.066 360 F CA -1.236 56.812 58.000 0.079 0.000 0.941 360 F CB 1.662 40.691 39.000 0.049 0.000 1.291 360 F HN 0.322 nan 8.300 nan 0.000 0.472 361 R N -0.022 120.611 120.500 0.222 0.000 2.096 361 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 361 R C -0.398 175.976 176.300 0.124 0.000 1.127 361 R CA 1.724 57.902 56.100 0.130 0.000 0.968 361 R CB -0.246 30.107 30.300 0.088 0.000 0.861 361 R HN 0.790 nan 8.270 nan 0.000 0.440 362 D N -2.181 118.304 120.400 0.142 0.000 2.677 362 D HA -0.043 4.597 4.640 -0.000 0.000 0.298 362 D C 0.243 176.578 176.300 0.058 0.000 1.250 362 D CA -0.574 53.478 54.000 0.087 0.000 0.888 362 D CB 0.365 41.199 40.800 0.056 0.000 1.397 362 D HN 0.020 nan 8.370 nan 0.000 0.461 363 E N 0.746 120.956 120.200 0.015 0.000 2.077 363 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 363 E C 1.264 177.829 176.600 -0.059 0.000 0.989 363 E CA 0.844 57.224 56.400 -0.033 0.000 0.800 363 E CB -0.190 29.495 29.700 -0.024 0.000 0.746 363 E HN 0.400 nan 8.360 nan 0.000 0.452 364 K N 1.178 121.565 120.400 -0.022 0.000 1.991 364 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 364 K C 2.280 178.869 176.600 -0.019 0.000 1.049 364 K CA 1.634 57.910 56.287 -0.018 0.000 0.932 364 K CB -0.288 32.216 32.500 0.006 0.000 0.717 364 K HN 0.152 nan 8.250 nan 0.000 0.441 365 E N 1.078 121.295 120.200 0.028 0.000 2.208 365 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 365 E C 1.976 178.583 176.600 0.012 0.000 1.014 365 E CA 1.096 57.556 56.400 0.100 0.000 0.819 365 E CB -0.050 29.783 29.700 0.221 0.000 0.735 365 E HN 0.282 nan 8.360 nan 0.000 0.469 366 L N 0.243 121.286 121.223 -0.300 0.000 2.049 366 L HA -0.202 4.138 4.340 -0.000 0.000 0.203 366 L C 2.407 179.076 176.870 -0.336 0.000 1.074 366 L CA 0.943 55.303 54.840 -0.799 0.000 0.749 366 L CB -0.224 41.317 42.059 -0.863 0.000 0.907 366 L HN 0.143 nan 8.230 nan 0.000 0.439 367 Q N 0.285 119.966 119.800 -0.197 0.000 2.133 367 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 367 Q C 1.922 177.886 176.000 -0.060 0.000 0.991 367 Q CA 2.339 58.074 55.803 -0.113 0.000 0.867 367 Q CB -0.499 28.195 28.738 -0.073 0.000 0.911 367 Q HN 0.676 nan 8.270 nan 0.000 0.417 368 E N -0.343 119.850 120.200 -0.012 0.000 2.072 368 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 368 E C 1.831 178.496 176.600 0.108 0.000 0.985 368 E CA 0.977 57.405 56.400 0.045 0.000 0.801 368 E CB -0.222 29.520 29.700 0.069 0.000 0.750 368 E HN 0.319 nan 8.360 nan 0.000 0.452 369 Y N 1.977 122.281 120.300 0.007 0.000 2.070 369 Y HA -0.212 4.338 4.550 -0.000 0.000 0.279 369 Y C 2.161 178.079 175.900 0.029 0.000 1.134 369 Y CA 1.908 60.049 58.100 0.069 0.000 1.113 369 Y CB -0.552 38.041 38.460 0.221 0.000 0.981 369 Y HN -0.046 nan 8.280 nan 0.000 0.487 370 E N 0.034 120.076 120.200 -0.263 0.000 2.208 370 E HA -0.296 4.053 4.350 -0.000 0.000 0.202 370 E C 2.027 178.484 176.600 -0.239 0.000 1.014 370 E CA 1.267 57.443 56.400 -0.374 0.000 0.819 370 E CB -0.276 29.290 29.700 -0.223 0.000 0.735 370 E HN 0.595 nan 8.360 nan 0.000 0.469 371 A N 1.091 123.832 122.820 -0.132 0.000 1.831 371 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 371 A C 2.240 179.792 177.584 -0.054 0.000 1.223 371 A CA 1.040 53.031 52.037 -0.077 0.000 0.604 371 A CB -0.738 18.237 19.000 -0.043 0.000 0.878 371 A HN 0.314 nan 8.150 nan 0.000 0.450 372 A N -0.436 122.379 122.820 -0.008 0.000 2.253 372 A HA -0.004 4.316 4.320 -0.000 0.000 0.203 372 A C 1.567 179.169 177.584 0.030 0.000 1.272 372 A CA 1.264 53.318 52.037 0.028 0.000 0.847 372 A CB -0.633 18.410 19.000 0.070 0.000 0.772 372 A HN 0.719 nan 8.150 nan 0.000 0.494 373 E N -0.518 119.655 120.200 -0.046 0.000 2.034 373 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 373 E C 0.047 176.631 176.600 -0.027 0.000 0.963 373 E CA -0.082 56.285 56.400 -0.055 0.000 0.831 373 E CB -0.040 29.529 29.700 -0.218 0.000 0.801 373 E HN 0.339 nan 8.360 nan 0.000 0.463 374 L N 2.777 123.971 121.223 -0.048 0.000 2.505 374 L HA 0.078 4.418 4.340 -0.000 0.000 0.275 374 L C 0.328 177.191 176.870 -0.012 0.000 1.264 374 L CA 1.004 55.828 54.840 -0.026 0.000 1.148 374 L CB -0.901 41.138 42.059 -0.032 0.000 1.377 374 L HN 0.224 nan 8.230 nan 0.000 0.442 400 R N 2.742 123.280 120.500 0.062 0.000 2.343 400 R HA 0.768 5.108 4.340 -0.000 0.000 0.320 400 R C -1.024 175.358 176.300 0.137 0.000 0.956 400 R CA -0.264 55.888 56.100 0.086 0.000 0.836 400 R CB 0.861 31.195 30.300 0.056 0.000 1.151 400 R HN 0.835 nan 8.270 nan 0.000 0.450 401 S N 3.205 119.009 115.700 0.174 0.000 2.552 401 S HA 0.354 4.824 4.470 -0.000 0.000 0.272 401 S C -2.631 172.006 174.600 0.062 0.000 1.150 401 S CA -1.149 57.132 58.200 0.135 0.000 0.849 401 S CB 2.230 65.466 63.200 0.060 0.000 1.113 401 S HN 0.379 nan 8.310 nan 0.000 0.458 402 P HA -0.062 nan 4.420 nan 0.000 0.215 402 P C 1.039 178.331 177.300 -0.013 0.000 1.153 402 P CA 1.436 64.269 63.100 -0.446 0.000 0.853 402 P CB 0.027 31.407 31.700 -0.534 0.000 0.788 403 E N -0.062 120.116 120.200 -0.036 0.000 2.049 403 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 403 E C 2.177 178.813 176.600 0.060 0.000 1.007 403 E CA 1.913 58.305 56.400 -0.012 0.000 0.809 403 E CB -1.321 28.364 29.700 -0.025 0.000 0.749 403 E HN 0.144 nan 8.360 nan 0.000 0.450 404 A N 0.436 123.300 122.820 0.072 0.000 1.933 404 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 404 A C 2.507 180.168 177.584 0.128 0.000 1.175 404 A CA 1.480 53.570 52.037 0.089 0.000 0.628 404 A CB -0.720 18.330 19.000 0.082 0.000 0.814 404 A HN 0.153 nan 8.150 nan 0.000 0.444 405 V N -1.419 118.612 119.914 0.195 0.000 2.407 405 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 405 V C 2.315 178.535 176.094 0.210 0.000 1.055 405 V CA 2.097 64.562 62.300 0.276 0.000 1.049 405 V CB -1.010 31.088 31.823 0.458 0.000 0.662 405 V HN 0.733 nan 8.190 nan 0.000 0.455 406 Y N 2.122 122.391 120.300 -0.053 0.000 2.114 406 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 406 Y C 2.869 178.624 175.900 -0.241 0.000 1.143 406 Y CA 2.333 60.184 58.100 -0.413 0.000 1.135 406 Y CB -0.571 37.423 38.460 -0.777 0.000 0.980 406 Y HN 0.417 nan 8.280 nan 0.000 0.499 407 T N -1.430 113.114 114.554 -0.016 0.000 2.929 407 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 407 T C 1.955 176.604 174.700 -0.087 0.000 1.085 407 T CA 1.351 63.419 62.100 -0.053 0.000 1.125 407 T CB -0.411 68.487 68.868 0.049 0.000 0.874 407 T HN 0.386 nan 8.240 nan 0.000 0.494 408 R N 0.581 121.059 120.500 -0.036 0.000 2.093 408 R HA 0.194 4.534 4.340 -0.000 0.000 0.224 408 R C 2.364 178.664 176.300 0.000 0.000 1.101 408 R CA 0.906 57.036 56.100 0.050 0.000 0.979 408 R CB -0.298 30.099 30.300 0.160 0.000 0.877 408 R HN 0.456 nan 8.270 nan 0.000 0.441 409 I N 0.598 121.021 120.570 -0.245 0.000 2.394 409 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 409 I C 2.064 177.940 176.117 -0.401 0.000 1.136 409 I CA 0.851 61.795 61.300 -0.592 0.000 1.425 409 I CB -0.106 37.426 38.000 -0.780 0.000 1.079 409 I HN 0.206 nan 8.210 nan 0.000 0.425 410 M N -0.434 118.929 119.600 -0.394 0.000 2.288 410 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 410 M C 2.265 178.486 176.300 -0.131 0.000 1.072 410 M CA 1.551 56.678 55.300 -0.289 0.000 1.132 410 M CB -0.719 31.693 32.600 -0.313 0.000 1.386 410 M HN 0.274 nan 8.290 nan 0.000 0.432 411 M N 0.235 119.787 119.600 -0.080 0.000 2.549 411 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 411 M C 0.116 176.430 176.300 0.025 0.000 1.076 411 M CA 1.197 56.489 55.300 -0.012 0.000 1.090 411 M CB -0.473 32.135 32.600 0.014 0.000 1.418 411 M HN 0.298 nan 8.290 nan 0.000 0.486 412 N N -0.795 117.928 118.700 0.040 0.000 2.238 412 N HA 0.247 4.987 4.740 -0.000 0.000 0.235 412 N C 0.496 176.036 175.510 0.050 0.000 1.209 412 N CA 0.335 53.435 53.050 0.085 0.000 0.879 412 N CB 1.023 39.627 38.487 0.194 0.000 1.136 412 N HN 0.271 nan 8.380 nan 0.000 0.517 413 G N 0.705 109.498 108.800 -0.012 0.000 2.225 413 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.267 413 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.267 413 G C 0.920 175.801 174.900 -0.032 0.000 1.024 413 G CA 0.519 45.603 45.100 -0.028 0.000 0.784 413 G HN 0.846 nan 8.290 nan 0.000 0.507 414 G N -1.515 107.239 108.800 -0.077 0.000 2.160 414 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 414 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 414 G C 0.170 175.090 174.900 0.033 0.000 1.022 414 G CA 1.214 46.265 45.100 -0.082 0.000 0.741 414 G HN 1.458 nan 8.290 nan 0.000 0.508 415 R N -0.634 119.930 120.500 0.107 0.000 2.637 415 R HA 0.696 5.036 4.340 -0.000 0.000 0.291 415 R C 0.116 176.576 176.300 0.266 0.000 0.963 415 R CA -1.072 55.125 56.100 0.162 0.000 0.901 415 R CB 0.558 30.930 30.300 0.120 0.000 1.160 415 R HN 0.036 nan 8.270 nan 0.000 0.457 416 L N 3.884 125.239 121.223 0.220 0.000 2.455 416 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 416 L C 0.409 177.413 176.870 0.224 0.000 1.174 416 L CA 0.614 55.548 54.840 0.157 0.000 0.869 416 L CB 0.377 42.490 42.059 0.089 0.000 1.130 416 L HN 0.555 nan 8.230 nan 0.000 0.474 417 K N 2.945 123.557 120.400 0.353 0.000 2.380 417 K HA 0.076 4.396 4.320 -0.000 0.000 0.267 417 K C 1.127 177.813 176.600 0.143 0.000 0.990 417 K CA -0.219 56.194 56.287 0.210 0.000 0.946 417 K CB 0.535 33.070 32.500 0.058 0.000 0.937 417 K HN 0.422 nan 8.250 nan 0.000 0.491 418 R N 0.782 121.321 120.500 0.064 0.000 2.127 418 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 418 R C 2.134 178.433 176.300 -0.002 0.000 1.134 418 R CA 1.647 57.775 56.100 0.046 0.000 0.975 418 R CB -0.159 30.161 30.300 0.033 0.000 0.865 418 R HN 0.605 nan 8.270 nan 0.000 0.447 419 S N 0.122 115.772 115.700 -0.083 0.000 2.372 419 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 419 S C 1.641 176.133 174.600 -0.180 0.000 1.044 419 S CA 1.310 59.407 58.200 -0.171 0.000 1.050 419 S CB -0.571 62.458 63.200 -0.286 0.000 0.901 419 S HN 0.443 nan 8.310 nan 0.000 0.447 420 H N 1.339 120.386 119.070 -0.039 0.000 2.251 420 H HA -0.022 4.534 4.556 -0.000 0.000 0.294 420 H C 2.311 177.638 175.328 -0.001 0.000 1.078 420 H CA 1.651 57.710 56.048 0.017 0.000 1.246 420 H CB -0.726 29.035 29.762 -0.002 0.000 1.358 420 H HN 0.349 nan 8.280 nan 0.000 0.488 421 I N 0.740 121.397 120.570 0.144 0.000 2.248 421 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 421 I C 2.816 178.966 176.117 0.054 0.000 1.107 421 I CA 1.088 62.429 61.300 0.068 0.000 1.373 421 I CB -0.302 37.746 38.000 0.079 0.000 1.055 421 I HN 0.176 nan 8.210 nan 0.000 0.418 422 R N 0.282 120.786 120.500 0.006 0.000 2.091 422 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 422 R C 2.453 178.702 176.300 -0.085 0.000 1.136 422 R CA 1.571 57.654 56.100 -0.028 0.000 0.959 422 R CB -0.314 29.956 30.300 -0.049 0.000 0.856 422 R HN 0.194 nan 8.270 nan 0.000 0.437 423 R N 0.170 120.552 120.500 -0.197 0.000 2.070 423 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 423 R C 1.912 178.046 176.300 -0.278 0.000 1.138 423 R CA 1.731 57.588 56.100 -0.406 0.000 0.936 423 R CB -1.006 28.756 30.300 -0.896 0.000 0.839 423 R HN 0.165 nan 8.270 nan 0.000 0.429 424 Y N 0.094 120.284 120.300 -0.184 0.000 2.114 424 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 424 Y C 2.340 178.245 175.900 0.008 0.000 1.165 424 Y CA 1.809 59.880 58.100 -0.049 0.000 1.148 424 Y CB -0.744 37.708 38.460 -0.013 0.000 0.972 424 Y HN -0.081 nan 8.280 nan 0.000 0.504 425 V N -1.094 118.930 119.914 0.182 0.000 2.220 425 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 425 V C 2.493 178.639 176.094 0.087 0.000 1.049 425 V CA 2.130 64.515 62.300 0.141 0.000 1.003 425 V CB -1.331 30.557 31.823 0.108 0.000 0.634 425 V HN 0.468 nan 8.190 nan 0.000 0.444 426 S N -0.552 115.163 115.700 0.025 0.000 2.423 426 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 426 S C 1.763 176.370 174.600 0.012 0.000 1.028 426 S CA 2.068 60.269 58.200 0.000 0.000 1.000 426 S CB -0.269 62.900 63.200 -0.052 0.000 0.797 426 S HN 0.358 nan 8.310 nan 0.000 0.487 427 V N 1.414 121.335 119.914 0.011 0.000 2.426 427 V HA -0.013 4.107 4.120 -0.000 0.000 0.242 427 V C 2.720 178.868 176.094 0.090 0.000 1.036 427 V CA 1.553 63.870 62.300 0.028 0.000 1.044 427 V CB -0.782 31.037 31.823 -0.006 0.000 0.688 427 V HN 0.729 nan 8.190 nan 0.000 0.462 428 S N 1.361 117.141 115.700 0.132 0.000 2.428 428 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 428 S C 2.115 176.809 174.600 0.155 0.000 1.014 428 S CA 1.431 59.731 58.200 0.166 0.000 0.957 428 S CB -0.538 62.782 63.200 0.201 0.000 0.784 428 S HN 0.697 nan 8.310 nan 0.000 0.499 429 S N 3.456 119.228 115.700 0.120 0.000 2.371 429 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 429 S C 1.239 175.893 174.600 0.090 0.000 1.029 429 S CA 0.900 59.158 58.200 0.096 0.000 0.978 429 S CB -0.937 62.307 63.200 0.073 0.000 0.833 429 S HN 0.789 nan 8.310 nan 0.000 0.466 430 N N 1.071 119.829 118.700 0.097 0.000 2.453 430 N HA 0.161 4.901 4.740 -0.000 0.000 0.270 430 N C -0.368 175.216 175.510 0.125 0.000 1.195 430 N CA -0.528 52.572 53.050 0.084 0.000 0.902 430 N CB -0.444 38.079 38.487 0.060 0.000 1.186 430 N HN 0.641 nan 8.380 nan 0.000 0.510 431 H N -0.064 119.031 119.070 0.040 0.000 2.690 431 H HA 0.276 4.832 4.556 -0.000 0.000 0.368 431 H C -1.085 174.267 175.328 0.039 0.000 1.150 431 H CA -0.652 55.420 56.048 0.040 0.000 1.174 431 H CB 1.889 31.681 29.762 0.050 0.000 1.684 431 H HN 0.053 nan 8.280 nan 0.000 0.538 432 Q N 2.669 122.086 119.800 -0.638 0.000 2.489 432 Q HA 0.289 4.629 4.340 -0.000 0.000 0.231 432 Q C -0.669 175.237 176.000 -0.156 0.000 1.273 432 Q CA -0.258 55.341 55.803 -0.341 0.000 0.898 432 Q CB -0.403 28.133 28.738 -0.337 0.000 1.545 432 Q HN 0.570 nan 8.270 nan 0.000 0.538 433 A N 4.683 127.540 122.820 0.062 0.000 2.515 433 A HA 0.170 4.490 4.320 -0.000 0.000 0.263 433 A C -0.167 177.470 177.584 0.089 0.000 1.096 433 A CA -0.055 52.076 52.037 0.157 0.000 0.769 433 A CB 0.158 19.243 19.000 0.141 0.000 1.040 433 A HN 0.741 nan 8.150 nan 0.000 0.505 434 R N 3.478 124.042 120.500 0.107 0.000 2.459 434 R HA 0.270 4.610 4.340 -0.000 0.000 0.281 434 R C -1.687 174.647 176.300 0.056 0.000 1.050 434 R CA -1.660 54.479 56.100 0.064 0.000 1.055 434 R CB 0.245 30.583 30.300 0.063 0.000 1.045 434 R HN 0.428 nan 8.270 nan 0.000 0.495 435 P HA -0.293 nan 4.420 nan 0.000 0.214 435 P C 0.148 177.464 177.300 0.026 0.000 1.099 435 P CA 1.641 64.756 63.100 0.025 0.000 0.976 435 P CB 0.126 31.835 31.700 0.015 0.000 0.774 436 N N -1.509 117.202 118.700 0.018 0.000 2.273 436 N HA 0.066 4.806 4.740 -0.000 0.000 0.231 436 N C 0.081 175.585 175.510 -0.010 0.000 1.134 436 N CA 0.106 53.158 53.050 0.004 0.000 0.856 436 N CB -0.106 38.373 38.487 -0.014 0.000 1.068 436 N HN 0.253 nan 8.380 nan 0.000 0.510 437 S N -0.712 115.009 115.700 0.035 0.000 2.596 437 S HA 0.196 4.666 4.470 -0.000 0.000 0.260 437 S C 1.244 175.876 174.600 0.052 0.000 1.336 437 S CA -0.373 57.868 58.200 0.069 0.000 0.993 437 S CB 0.374 63.648 63.200 0.124 0.000 0.923 437 S HN 0.051 nan 8.310 nan 0.000 0.567 438 F N 0.833 120.751 119.950 -0.054 0.000 2.216 438 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 438 F C 2.730 178.584 175.800 0.090 0.000 1.085 438 F CA 1.286 59.233 58.000 -0.089 0.000 1.326 438 F CB -1.105 37.703 39.000 -0.320 0.000 1.027 438 F HN 0.775 nan 8.300 nan 0.000 0.497 439 A N 0.016 122.988 122.820 0.253 0.000 1.842 439 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 439 A C 2.218 179.935 177.584 0.222 0.000 1.206 439 A CA 2.043 54.210 52.037 0.216 0.000 0.630 439 A CB -1.174 17.950 19.000 0.206 0.000 0.839 439 A HN 0.396 nan 8.150 nan 0.000 0.447 440 E N -1.234 119.074 120.200 0.179 0.000 2.065 440 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 440 E C 1.868 178.555 176.600 0.145 0.000 1.016 440 E CA 1.784 58.264 56.400 0.133 0.000 0.818 440 E CB -0.342 29.412 29.700 0.090 0.000 0.749 440 E HN 0.594 nan 8.360 nan 0.000 0.453 441 F N 1.046 121.011 119.950 0.024 0.000 2.115 441 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 441 F C 2.029 177.870 175.800 0.068 0.000 1.092 441 F CA 1.553 59.556 58.000 0.005 0.000 1.245 441 F CB -0.127 38.846 39.000 -0.044 0.000 0.995 441 F HN 0.028 nan 8.300 nan 0.000 0.481 442 L N 0.025 121.519 121.223 0.452 0.000 2.005 442 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 442 L C 2.376 179.378 176.870 0.219 0.000 1.072 442 L CA 1.599 56.681 54.840 0.402 0.000 0.744 442 L CB -0.916 41.385 42.059 0.404 0.000 0.895 442 L HN 0.213 nan 8.230 nan 0.000 0.433 443 N N 0.281 119.087 118.700 0.177 0.000 2.061 443 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 443 N C 1.794 177.328 175.510 0.041 0.000 1.030 443 N CA 1.598 54.720 53.050 0.120 0.000 0.856 443 N CB 0.018 38.574 38.487 0.115 0.000 1.023 443 N HN 0.038 nan 8.380 nan 0.000 0.424 444 K N -0.462 119.919 120.400 -0.031 0.000 2.097 444 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 444 K C 2.103 178.590 176.600 -0.188 0.000 1.050 444 K CA 1.618 57.841 56.287 -0.105 0.000 0.938 444 K CB -0.784 31.631 32.500 -0.140 0.000 0.718 444 K HN 0.599 nan 8.250 nan 0.000 0.442 445 T N -2.042 112.314 114.554 -0.330 0.000 2.901 445 T HA -0.040 4.310 4.350 -0.000 0.000 0.252 445 T C 0.835 175.283 174.700 -0.420 0.000 1.035 445 T CA 0.240 62.053 62.100 -0.477 0.000 1.142 445 T CB -0.283 68.107 68.868 -0.796 0.000 0.869 445 T HN -0.017 nan 8.240 nan 0.000 0.442 446 Y N 1.025 121.295 120.300 -0.050 0.000 2.328 446 Y HA 0.644 5.194 4.550 -0.000 0.000 0.337 446 Y C 0.373 176.287 175.900 0.024 0.000 1.008 446 Y CA -0.882 57.224 58.100 0.010 0.000 1.129 446 Y CB 1.836 40.325 38.460 0.048 0.000 1.185 446 Y HN 0.099 nan 8.280 nan 0.000 0.476 447 S N 1.950 117.744 115.700 0.157 0.000 3.040 447 S HA 0.342 4.812 4.470 -0.000 0.000 0.135 447 S C -0.964 173.677 174.600 0.068 0.000 0.857 447 S CA -0.372 57.887 58.200 0.097 0.000 0.850 447 S CB -0.142 63.093 63.200 0.058 0.000 1.514 447 S HN 0.626 nan 8.310 nan 0.000 0.622 448 S N 0.000 115.747 115.700 0.078 0.000 2.498 448 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 448 S CA 0.000 58.233 58.200 0.055 0.000 1.107 448 S CB 0.000 63.223 63.200 0.039 0.000 0.593 448 S HN 0.000 nan 8.310 nan 0.000 0.517