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 3ehz_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.175 177.300 -0.209 0.000 1.155 7 P CA 0.000 63.130 63.100 0.049 0.000 0.800 7 P CB 0.000 31.746 31.700 0.077 0.000 0.726 8 P HA 0.259 nan 4.420 nan 0.000 0.278 8 P C -2.368 174.438 177.300 -0.824 0.000 1.238 8 P CA -1.725 60.593 63.100 -1.304 0.000 0.794 8 P CB -0.008 31.265 31.700 -0.713 0.000 0.955 9 P HA 0.109 nan 4.420 nan 0.000 0.261 9 P C 0.244 177.370 177.300 -0.291 0.000 1.203 9 P CA 0.379 63.223 63.100 -0.427 0.000 0.767 9 P CB 0.146 31.660 31.700 -0.309 0.000 0.785 10 I N 2.525 122.980 120.570 -0.192 0.000 2.618 10 I HA 0.277 4.452 4.170 0.007 0.000 0.284 10 I C 0.941 176.999 176.117 -0.099 0.000 1.146 10 I CA 0.328 61.549 61.300 -0.133 0.000 1.425 10 I CB 0.190 38.132 38.000 -0.096 0.000 1.383 10 I HN 0.394 nan 8.210 nan 0.000 0.562 11 A N 4.911 127.679 122.820 -0.086 0.000 2.587 11 A HA 0.468 4.793 4.320 0.007 0.000 0.293 11 A C -0.185 177.370 177.584 -0.049 0.000 1.087 11 A CA -0.706 51.293 52.037 -0.064 0.000 0.692 11 A CB 1.337 20.296 19.000 -0.068 0.000 1.291 11 A HN 0.701 nan 8.150 nan 0.000 0.407 12 D N 0.115 120.493 120.400 -0.036 0.000 2.346 12 D HA 0.155 4.799 4.640 0.007 0.000 0.206 12 D C 0.161 176.445 176.300 -0.026 0.000 1.001 12 D CA 0.879 54.861 54.000 -0.029 0.000 0.871 12 D CB 0.729 41.515 40.800 -0.024 0.000 0.943 12 D HN 0.505 nan 8.370 nan 0.000 0.518 13 E N -0.485 119.699 120.200 -0.026 0.000 2.368 13 E HA 0.348 4.702 4.350 0.007 0.000 0.257 13 E C -2.614 173.974 176.600 -0.021 0.000 1.022 13 E CA -1.656 54.731 56.400 -0.022 0.000 0.886 13 E CB 0.095 29.786 29.700 -0.016 0.000 1.740 13 E HN -0.254 nan 8.360 nan 0.000 0.456 14 P HA 0.027 nan 4.420 nan 0.000 0.260 14 P C -0.402 176.900 177.300 0.002 0.000 1.185 14 P CA -0.058 63.037 63.100 -0.009 0.000 0.763 14 P CB 0.036 31.732 31.700 -0.007 0.000 0.776 15 L N 4.897 126.123 121.223 0.004 0.000 2.361 15 L HA 0.194 4.538 4.340 0.007 0.000 0.278 15 L C 0.044 176.948 176.870 0.055 0.000 1.113 15 L CA 0.704 55.562 54.840 0.031 0.000 0.849 15 L CB -0.046 42.024 42.059 0.018 0.000 1.155 15 L HN 0.222 nan 8.230 nan 0.000 0.452 16 T N 5.447 120.048 114.554 0.078 0.000 2.729 16 T HA 0.408 4.762 4.350 0.007 0.000 0.296 16 T C -0.265 174.521 174.700 0.143 0.000 0.928 16 T CA -0.289 61.862 62.100 0.084 0.000 1.045 16 T CB 0.353 69.261 68.868 0.067 0.000 0.902 16 T HN 0.402 nan 8.240 nan 0.000 0.500 17 V N 5.873 125.855 119.914 0.113 0.000 2.439 17 V HA 0.362 4.486 4.120 0.007 0.000 0.282 17 V C 0.369 176.544 176.094 0.135 0.000 1.039 17 V CA -1.018 61.370 62.300 0.146 0.000 0.913 17 V CB 1.231 33.068 31.823 0.023 0.000 0.983 17 V HN 0.743 nan 8.190 nan 0.000 0.460 18 N N 3.172 121.983 118.700 0.184 0.000 2.501 18 N HA 0.319 5.063 4.740 0.007 0.000 0.245 18 N C 0.120 175.729 175.510 0.165 0.000 0.974 18 N CA -0.163 52.977 53.050 0.150 0.000 0.941 18 N CB 1.938 40.507 38.487 0.137 0.000 1.122 18 N HN 0.887 nan 8.380 nan 0.000 0.507 19 T N -0.950 113.696 114.554 0.154 0.000 2.902 19 T HA 0.819 5.173 4.350 0.007 0.000 0.280 19 T C 0.468 175.308 174.700 0.234 0.000 0.992 19 T CA -0.837 61.372 62.100 0.181 0.000 1.015 19 T CB 1.894 70.865 68.868 0.172 0.000 1.044 19 T HN 0.385 nan 8.240 nan 0.000 0.520 20 G N 0.937 109.885 108.800 0.246 0.000 2.617 20 G HA2 0.504 4.469 3.960 0.007 0.000 0.305 20 G HA3 0.504 4.469 3.960 0.007 0.000 0.305 20 G C -1.317 173.738 174.900 0.258 0.000 1.436 20 G CA -0.910 44.367 45.100 0.296 0.000 1.036 20 G HN 0.881 nan 8.290 nan 0.000 0.589 21 I N 1.608 122.326 120.570 0.246 0.000 2.441 21 I HA 0.390 4.564 4.170 0.007 0.000 0.295 21 I C -1.098 175.356 176.117 0.562 0.000 0.994 21 I CA -1.047 60.452 61.300 0.331 0.000 1.144 21 I CB 2.249 40.321 38.000 0.120 0.000 1.314 21 I HN 0.565 nan 8.210 nan 0.000 0.445 22 Y N 6.947 127.490 120.300 0.405 0.000 2.447 22 Y HA 0.464 5.019 4.550 0.007 0.000 0.325 22 Y C -0.539 175.450 175.900 0.148 0.000 0.976 22 Y CA -0.687 57.614 58.100 0.335 0.000 1.280 22 Y CB 0.864 39.548 38.460 0.373 0.000 1.104 22 Y HN 0.396 nan 8.280 nan 0.000 0.486 23 L N 7.512 128.590 121.223 -0.242 0.000 2.513 23 L HA 0.028 4.372 4.340 0.007 0.000 0.272 23 L C 0.629 177.257 176.870 -0.403 0.000 1.187 23 L CA 0.718 55.347 54.840 -0.352 0.000 0.895 23 L CB 0.539 42.319 42.059 -0.464 0.000 1.147 23 L HN 0.798 nan 8.230 nan 0.000 0.483 24 I N 0.528 120.939 120.570 -0.264 0.000 3.300 24 I HA 0.133 4.307 4.170 0.007 0.000 0.279 24 I C 0.484 176.533 176.117 -0.112 0.000 1.172 24 I CA 0.480 61.670 61.300 -0.183 0.000 1.431 24 I CB 0.418 38.282 38.000 -0.227 0.000 1.240 24 I HN 0.543 nan 8.210 nan 0.000 0.453 25 E N 0.123 120.272 120.200 -0.085 0.000 2.292 25 E HA 0.425 4.780 4.350 0.007 0.000 0.272 25 E C -1.688 174.969 176.600 0.095 0.000 0.881 25 E CA -0.380 56.055 56.400 0.058 0.000 0.754 25 E CB 2.754 32.527 29.700 0.122 0.000 1.201 25 E HN -0.026 nan 8.360 nan 0.000 0.425 26 C N 2.815 122.214 119.300 0.164 0.000 2.563 26 C HA 0.864 5.328 4.460 0.007 0.000 0.314 26 C C -1.159 173.974 174.990 0.239 0.000 1.199 26 C CA -0.583 58.487 59.018 0.087 0.000 1.564 26 C CB 0.006 27.748 27.740 0.003 0.000 2.173 26 C HN 0.784 nan 8.230 nan 0.000 0.485 27 Y N -1.051 119.258 120.300 0.014 0.000 2.774 27 Y HA 0.558 5.112 4.550 0.007 0.000 0.346 27 Y C 0.053 175.957 175.900 0.005 0.000 1.222 27 Y CA -0.769 57.315 58.100 -0.026 0.000 1.088 27 Y CB 0.156 38.581 38.460 -0.058 0.000 1.354 27 Y HN 0.552 nan 8.280 nan 0.000 0.455 28 S N 0.725 116.515 115.700 0.151 0.000 3.608 28 S HA -0.221 4.254 4.470 0.007 0.000 0.382 28 S C -0.520 174.116 174.600 0.059 0.000 0.945 28 S CA 0.762 59.023 58.200 0.103 0.000 1.256 28 S CB -1.170 62.111 63.200 0.136 0.000 0.913 28 S HN 0.794 nan 8.310 nan 0.000 0.518 29 L N 2.131 123.399 121.223 0.075 0.000 2.433 29 L HA 0.219 4.563 4.340 0.007 0.000 0.284 29 L C 0.195 177.154 176.870 0.148 0.000 1.120 29 L CA -0.119 54.758 54.840 0.061 0.000 0.879 29 L CB 0.334 42.309 42.059 -0.140 0.000 1.232 29 L HN 0.165 nan 8.230 nan 0.000 0.454 30 D N 4.124 124.600 120.400 0.128 0.000 2.411 30 D HA 0.015 4.659 4.640 0.007 0.000 0.225 30 D C 0.602 177.009 176.300 0.179 0.000 1.156 30 D CA -0.061 54.021 54.000 0.137 0.000 0.874 30 D CB 0.962 41.815 40.800 0.089 0.000 1.034 30 D HN 0.611 nan 8.370 nan 0.000 0.502 31 D N 2.755 123.303 120.400 0.246 0.000 2.097 31 D HA -0.155 4.489 4.640 0.007 0.000 0.195 31 D C 1.692 178.117 176.300 0.207 0.000 0.989 31 D CA 0.798 55.007 54.000 0.349 0.000 0.827 31 D CB 0.564 41.608 40.800 0.405 0.000 0.966 31 D HN 0.379 nan 8.370 nan 0.000 0.456 32 K N 0.849 121.294 120.400 0.074 0.000 2.044 32 K HA -0.132 4.193 4.320 0.007 0.000 0.210 32 K C 2.082 178.709 176.600 0.045 0.000 1.049 32 K CA 1.049 57.337 56.287 0.003 0.000 0.927 32 K CB -0.334 32.160 32.500 -0.010 0.000 0.713 32 K HN 0.056 nan 8.250 nan 0.000 0.443 33 A N 0.500 123.362 122.820 0.070 0.000 1.930 33 A HA -0.086 4.238 4.320 0.007 0.000 0.215 33 A C 0.234 177.875 177.584 0.094 0.000 1.176 33 A CA 0.840 52.916 52.037 0.065 0.000 0.632 33 A CB 0.017 19.047 19.000 0.050 0.000 0.819 33 A HN 0.468 nan 8.150 nan 0.000 0.445 34 E N -0.251 120.031 120.200 0.136 0.000 2.386 34 E HA -0.120 4.234 4.350 0.007 0.000 0.263 34 E C -0.343 176.330 176.600 0.122 0.000 1.080 34 E CA 0.641 57.133 56.400 0.155 0.000 0.761 34 E CB -2.421 27.377 29.700 0.164 0.000 1.311 34 E HN 0.827 nan 8.360 nan 0.000 0.396 35 T N -2.051 112.575 114.554 0.119 0.000 2.923 35 T HA 0.760 5.114 4.350 0.007 0.000 0.311 35 T C -0.459 174.336 174.700 0.159 0.000 1.183 35 T CA -0.983 61.180 62.100 0.104 0.000 1.020 35 T CB 1.882 70.758 68.868 0.014 0.000 1.165 35 T HN 0.241 nan 8.240 nan 0.000 0.482 36 F N -0.666 119.206 119.950 -0.129 0.000 2.679 36 F HA 0.912 5.443 4.527 0.007 0.000 0.341 36 F C -0.918 174.732 175.800 -0.250 0.000 1.095 36 F CA -1.693 56.188 58.000 -0.198 0.000 1.004 36 F CB 1.323 40.173 39.000 -0.250 0.000 1.388 36 F HN 0.646 nan 8.300 nan 0.000 0.505 37 K N 1.417 121.541 120.400 -0.460 0.000 2.426 37 K HA 0.650 4.974 4.320 0.007 0.000 0.254 37 K C -1.735 174.366 176.600 -0.832 0.000 0.936 37 K CA -0.929 54.910 56.287 -0.747 0.000 0.801 37 K CB 2.532 34.513 32.500 -0.866 0.000 1.139 37 K HN 0.639 nan 8.250 nan 0.000 0.424 38 V N 2.597 122.165 119.914 -0.577 0.000 2.715 38 V HA 0.482 4.607 4.120 0.007 0.000 0.310 38 V C -1.424 174.479 176.094 -0.318 0.000 1.054 38 V CA -0.627 61.462 62.300 -0.352 0.000 0.928 38 V CB 1.931 33.655 31.823 -0.164 0.000 1.007 38 V HN 0.789 nan 8.190 nan 0.000 0.437 39 N N 4.205 122.749 118.700 -0.260 0.000 2.531 39 N HA 0.792 5.536 4.740 0.007 0.000 0.268 39 N C -0.683 174.527 175.510 -0.502 0.000 1.023 39 N CA 0.319 53.148 53.050 -0.367 0.000 0.896 39 N CB 1.668 40.082 38.487 -0.122 0.000 1.233 39 N HN 1.014 nan 8.380 nan 0.000 0.512 40 A N 1.921 124.190 122.820 -0.918 0.000 2.486 40 A HA 0.762 5.087 4.320 0.007 0.000 0.277 40 A C -1.461 175.881 177.584 -0.403 0.000 1.282 40 A CA -0.468 51.210 52.037 -0.599 0.000 0.784 40 A CB 0.645 19.465 19.000 -0.300 0.000 1.350 40 A HN 0.392 nan 8.150 nan 0.000 0.454 41 F N -0.016 120.013 119.950 0.132 0.000 2.420 41 F HA 0.571 5.102 4.527 0.007 0.000 0.342 41 F C -0.106 175.976 175.800 0.469 0.000 1.113 41 F CA -1.087 57.073 58.000 0.266 0.000 1.059 41 F CB 1.698 40.839 39.000 0.236 0.000 1.128 41 F HN 0.307 nan 8.300 nan 0.000 0.475 42 L N 3.060 124.712 121.223 0.716 0.000 2.282 42 L HA 0.497 4.841 4.340 0.007 0.000 0.288 42 L C -0.366 176.703 176.870 0.332 0.000 1.033 42 L CA -0.083 55.044 54.840 0.478 0.000 0.807 42 L CB 1.101 43.401 42.059 0.401 0.000 1.209 42 L HN 0.453 nan 8.230 nan 0.000 0.423 43 S N 6.286 122.151 115.700 0.275 0.000 2.498 43 S HA 0.648 5.122 4.470 0.007 0.000 0.324 43 S C -0.438 174.328 174.600 0.277 0.000 1.071 43 S CA -0.499 57.840 58.200 0.230 0.000 1.113 43 S CB 0.511 63.809 63.200 0.163 0.000 0.976 43 S HN 0.485 nan 8.310 nan 0.000 0.462 44 L N 2.835 124.301 121.223 0.404 0.000 2.331 44 L HA 0.797 5.141 4.340 0.007 0.000 0.275 44 L C 0.129 177.277 176.870 0.463 0.000 1.022 44 L CA -0.557 54.519 54.840 0.394 0.000 0.812 44 L CB 1.813 44.068 42.059 0.326 0.000 1.257 44 L HN 0.691 nan 8.230 nan 0.000 0.435 45 S N 1.383 117.359 115.700 0.460 0.000 2.649 45 S HA 0.647 5.121 4.470 0.007 0.000 0.274 45 S C -1.516 173.355 174.600 0.451 0.000 1.176 45 S CA -0.789 57.622 58.200 0.351 0.000 0.988 45 S CB 0.867 64.152 63.200 0.142 0.000 1.071 45 S HN 0.696 nan 8.310 nan 0.000 0.478 46 W N 2.283 123.627 121.300 0.073 0.000 3.083 46 W HA 0.723 5.387 4.660 0.007 0.000 0.333 46 W C -1.174 175.374 176.519 0.048 0.000 1.217 46 W CA -1.175 56.212 57.345 0.069 0.000 1.170 46 W CB 0.985 30.516 29.460 0.117 0.000 1.437 46 W HN 0.792 nan 8.180 nan 0.000 0.557 47 K N 1.914 122.365 120.400 0.084 0.000 2.267 47 K HA 0.234 4.559 4.320 0.007 0.000 0.282 47 K C -0.918 175.698 176.600 0.027 0.000 1.078 47 K CA -0.316 55.945 56.287 -0.044 0.000 0.903 47 K CB 1.422 33.909 32.500 -0.022 0.000 1.111 47 K HN 0.459 nan 8.250 nan 0.000 0.475 48 D N 4.742 125.094 120.400 -0.080 0.000 2.514 48 D HA 0.095 4.739 4.640 0.007 0.000 0.267 48 D C 1.141 177.401 176.300 -0.068 0.000 1.165 48 D CA -0.762 53.237 54.000 -0.001 0.000 0.958 48 D CB 0.598 41.448 40.800 0.084 0.000 0.992 48 D HN 0.696 nan 8.370 nan 0.000 0.506 49 R N 2.058 122.521 120.500 -0.062 0.000 2.133 49 R HA -0.187 4.157 4.340 0.007 0.000 0.247 49 R C 1.758 178.021 176.300 -0.061 0.000 1.151 49 R CA 0.677 56.733 56.100 -0.072 0.000 0.971 49 R CB -0.467 29.800 30.300 -0.055 0.000 0.866 49 R HN 0.181 nan 8.270 nan 0.000 0.447 50 R N 1.865 122.336 120.500 -0.048 0.000 2.459 50 R HA -0.117 4.227 4.340 0.007 0.000 0.235 50 R C 0.761 177.049 176.300 -0.020 0.000 1.178 50 R CA 1.370 57.450 56.100 -0.033 0.000 1.072 50 R CB -0.236 30.040 30.300 -0.039 0.000 0.829 50 R HN 0.626 nan 8.270 nan 0.000 0.492 51 L N -4.661 116.541 121.223 -0.036 0.000 3.449 51 L HA 0.552 4.897 4.340 0.007 0.000 0.347 51 L C -0.279 176.563 176.870 -0.047 0.000 1.333 51 L CA -0.752 54.085 54.840 -0.004 0.000 0.905 51 L CB 0.373 42.424 42.059 -0.014 0.000 1.348 51 L HN -0.129 nan 8.230 nan 0.000 0.611 52 A N 1.311 124.070 122.820 -0.103 0.000 2.445 52 A HA 0.540 4.865 4.320 0.007 0.000 0.242 52 A C -0.068 177.497 177.584 -0.032 0.000 1.075 52 A CA 0.264 52.178 52.037 -0.206 0.000 0.777 52 A CB -0.013 18.896 19.000 -0.151 0.000 1.013 52 A HN 0.687 nan 8.150 nan 0.000 0.493 53 F N -0.123 119.841 119.950 0.023 0.000 2.520 53 F HA 0.391 4.922 4.527 0.007 0.000 0.371 53 F C -0.333 175.476 175.800 0.015 0.000 1.540 53 F CA -1.970 56.047 58.000 0.028 0.000 1.091 53 F CB -1.482 37.546 39.000 0.046 0.000 1.488 53 F HN 0.636 nan 8.300 nan 0.000 0.538 54 D N -0.094 120.493 120.400 0.312 0.000 3.091 54 D HA -0.224 4.421 4.640 0.007 0.000 0.215 54 D C -2.048 174.359 176.300 0.178 0.000 1.214 54 D CA 0.395 54.509 54.000 0.190 0.000 0.870 54 D CB -0.791 40.077 40.800 0.114 0.000 0.874 54 D HN 0.295 nan 8.370 nan 0.000 0.393 55 P HA -0.292 nan 4.420 nan 0.000 0.212 55 P C 1.743 179.063 177.300 0.033 0.000 1.174 55 P CA 1.461 64.638 63.100 0.128 0.000 0.934 55 P CB 0.099 31.868 31.700 0.115 0.000 0.791 56 V N 0.177 120.111 119.914 0.035 0.000 2.270 56 V HA -0.204 3.920 4.120 0.007 0.000 0.245 56 V C 2.554 178.649 176.094 0.003 0.000 1.043 56 V CA 1.746 64.053 62.300 0.012 0.000 1.014 56 V CB -1.209 30.624 31.823 0.016 0.000 0.645 56 V HN 0.025 nan 8.190 nan 0.000 0.447 57 R N 1.341 121.851 120.500 0.015 0.000 2.204 57 R HA -0.108 4.236 4.340 0.007 0.000 0.253 57 R C 1.046 177.341 176.300 -0.009 0.000 1.172 57 R CA 1.577 57.683 56.100 0.010 0.000 0.994 57 R CB -0.670 29.646 30.300 0.027 0.000 0.874 57 R HN 0.740 nan 8.270 nan 0.000 0.462 58 S N -3.368 112.314 115.700 -0.031 0.000 2.615 58 S HA 0.489 4.964 4.470 0.007 0.000 0.268 58 S C 0.435 174.962 174.600 -0.120 0.000 1.146 58 S CA -0.152 58.010 58.200 -0.064 0.000 0.818 58 S CB 1.375 64.540 63.200 -0.058 0.000 1.111 58 S HN 0.389 nan 8.310 nan 0.000 0.465 59 G N 0.646 109.366 108.800 -0.133 0.000 2.632 59 G HA2 -0.103 3.861 3.960 0.007 0.000 0.322 59 G HA3 -0.103 3.861 3.960 0.007 0.000 0.322 59 G C 0.574 175.373 174.900 -0.169 0.000 1.326 59 G CA 2.099 47.093 45.100 -0.177 0.000 0.986 59 G HN 2.215 nan 8.290 nan 0.000 0.541 60 V N -3.257 116.519 119.914 -0.229 0.000 3.271 60 V HA 0.783 4.908 4.120 0.007 0.000 0.305 60 V C 1.821 177.822 176.094 -0.156 0.000 1.303 60 V CA 0.677 62.884 62.300 -0.156 0.000 1.038 60 V CB 1.079 32.833 31.823 -0.114 0.000 1.197 60 V HN 1.082 nan 8.190 nan 0.000 0.478 61 R N -0.514 119.953 120.500 -0.054 0.000 2.073 61 R HA 0.087 4.431 4.340 0.007 0.000 0.234 61 R C -0.049 176.339 176.300 0.147 0.000 1.134 61 R CA 1.910 58.036 56.100 0.042 0.000 0.952 61 R CB -0.024 30.297 30.300 0.034 0.000 0.850 61 R HN 0.651 nan 8.270 nan 0.000 0.433 62 V N 0.797 120.756 119.914 0.075 0.000 2.789 62 V HA 0.261 4.386 4.120 0.007 0.000 0.311 62 V C -1.209 174.901 176.094 0.026 0.000 1.073 62 V CA -1.053 61.371 62.300 0.208 0.000 0.921 62 V CB 1.874 33.777 31.823 0.133 0.000 1.009 62 V HN 0.060 nan 8.190 nan 0.000 0.426 63 K N 1.675 122.178 120.400 0.171 0.000 2.274 63 K HA 0.583 4.907 4.320 0.007 0.000 0.262 63 K C -0.394 176.196 176.600 -0.016 0.000 0.961 63 K CA -0.012 56.249 56.287 -0.043 0.000 0.833 63 K CB 1.592 34.024 32.500 -0.114 0.000 1.102 63 K HN 0.739 nan 8.250 nan 0.000 0.436 64 T N 4.129 118.589 114.554 -0.158 0.000 2.856 64 T HA 0.393 4.747 4.350 0.007 0.000 0.292 64 T C -1.013 173.535 174.700 -0.254 0.000 0.980 64 T CA 0.083 62.124 62.100 -0.098 0.000 1.091 64 T CB 0.068 68.896 68.868 -0.067 0.000 0.936 64 T HN 0.379 nan 8.240 nan 0.000 0.503 65 Y N 1.104 121.442 120.300 0.063 0.000 2.570 65 Y HA 0.522 5.077 4.550 0.007 0.000 0.345 65 Y C 0.338 176.284 175.900 0.077 0.000 1.014 65 Y CA -1.185 56.959 58.100 0.075 0.000 1.063 65 Y CB 1.580 40.099 38.460 0.099 0.000 1.272 65 Y HN 0.468 nan 8.280 nan 0.000 0.477 66 E N 2.111 122.478 120.200 0.277 0.000 2.231 66 E HA 0.316 4.670 4.350 0.007 0.000 0.277 66 E C -2.001 174.722 176.600 0.206 0.000 0.999 66 E CA -2.290 54.224 56.400 0.191 0.000 0.827 66 E CB 1.250 31.031 29.700 0.135 0.000 1.101 66 E HN 0.208 nan 8.360 nan 0.000 0.393 67 P HA -0.234 nan 4.420 nan 0.000 0.218 67 P C 0.283 177.651 177.300 0.115 0.000 1.147 67 P CA 1.231 64.430 63.100 0.165 0.000 0.827 67 P CB 0.279 32.073 31.700 0.155 0.000 0.778 68 E N -0.378 119.888 120.200 0.109 0.000 2.046 68 E HA -0.106 4.249 4.350 0.007 0.000 0.190 68 E C 2.039 178.696 176.600 0.095 0.000 0.982 68 E CA 1.286 57.738 56.400 0.086 0.000 0.800 68 E CB -1.517 28.231 29.700 0.081 0.000 0.756 68 E HN 0.152 nan 8.360 nan 0.000 0.449 69 A N 3.015 125.910 122.820 0.126 0.000 1.862 69 A HA -0.170 4.154 4.320 0.007 0.000 0.214 69 A C 1.298 178.913 177.584 0.051 0.000 1.228 69 A CA 1.110 53.219 52.037 0.119 0.000 0.665 69 A CB -0.989 18.154 19.000 0.239 0.000 0.845 69 A HN 0.187 nan 8.150 nan 0.000 0.459 70 I N -2.043 118.514 120.570 -0.022 0.000 3.094 70 I HA -0.079 4.096 4.170 0.007 0.000 0.291 70 I C 0.384 176.608 176.117 0.179 0.000 1.250 70 I CA -0.557 60.756 61.300 0.022 0.000 1.401 70 I CB -0.771 37.255 38.000 0.042 0.000 1.343 70 I HN 0.646 nan 8.210 nan 0.000 0.599 71 W N 5.982 127.315 121.300 0.055 0.000 2.335 71 W HA 0.473 5.138 4.660 0.007 0.000 0.306 71 W C -0.672 175.897 176.519 0.082 0.000 1.216 71 W CA -0.520 56.852 57.345 0.044 0.000 1.237 71 W CB 0.535 30.009 29.460 0.023 0.000 1.243 71 W HN 0.203 nan 8.180 nan 0.000 0.493 72 I N 8.259 128.447 120.570 -0.638 0.000 2.460 72 I HA 0.321 4.495 4.170 0.007 0.000 0.298 72 I C -1.977 173.080 176.117 -1.767 0.000 0.989 72 I CA -2.564 58.164 61.300 -0.953 0.000 1.173 72 I CB 1.181 38.859 38.000 -0.536 0.000 1.338 72 I HN 0.294 nan 8.210 nan 0.000 0.456 73 P HA 0.155 nan 4.420 nan 0.000 0.271 73 P C -0.638 176.196 177.300 -0.778 0.000 1.220 73 P CA -0.148 62.164 63.100 -1.312 0.000 0.768 73 P CB 0.370 31.496 31.700 -0.957 0.000 0.848 74 E N 2.866 122.743 120.200 -0.539 0.000 2.029 74 E HA 0.143 4.498 4.350 0.007 0.000 0.276 74 E C -0.205 176.252 176.600 -0.239 0.000 1.163 74 E CA -0.143 56.057 56.400 -0.333 0.000 0.909 74 E CB 0.045 29.607 29.700 -0.230 0.000 1.046 74 E HN 0.287 nan 8.360 nan 0.000 0.406 75 I N 4.311 124.746 120.570 -0.225 0.000 2.312 75 I HA 0.251 4.426 4.170 0.007 0.000 0.290 75 I C 0.393 176.465 176.117 -0.075 0.000 1.008 75 I CA -0.344 60.862 61.300 -0.157 0.000 1.226 75 I CB 0.854 38.751 38.000 -0.172 0.000 1.371 75 I HN 0.326 nan 8.210 nan 0.000 0.468 76 R N 4.761 125.230 120.500 -0.052 0.000 2.604 76 R HA 0.573 4.918 4.340 0.007 0.000 0.287 76 R C -0.954 175.376 176.300 0.049 0.000 0.970 76 R CA -0.706 55.412 56.100 0.030 0.000 0.946 76 R CB 1.577 31.880 30.300 0.006 0.000 1.127 76 R HN 0.178 nan 8.270 nan 0.000 0.473 77 F N 0.536 120.439 119.950 -0.078 0.000 2.384 77 F HA 0.114 4.645 4.527 0.007 0.000 0.338 77 F C 1.365 177.169 175.800 0.007 0.000 1.103 77 F CA -0.448 57.524 58.000 -0.048 0.000 1.157 77 F CB 1.206 40.148 39.000 -0.097 0.000 1.167 77 F HN 0.225 nan 8.300 nan 0.000 0.529 78 V N 1.552 121.592 119.914 0.209 0.000 2.341 78 V HA -0.160 3.964 4.120 0.007 0.000 0.240 78 V C 0.789 176.982 176.094 0.163 0.000 1.035 78 V CA 1.194 63.584 62.300 0.150 0.000 1.033 78 V CB -0.627 31.269 31.823 0.122 0.000 0.678 78 V HN 0.789 nan 8.190 nan 0.000 0.464 79 N N 0.823 119.679 118.700 0.261 0.000 3.303 79 N HA 0.330 5.074 4.740 0.007 0.000 0.304 79 N C -0.878 174.710 175.510 0.130 0.000 1.302 79 N CA -0.120 53.055 53.050 0.209 0.000 1.213 79 N CB 0.556 39.229 38.487 0.311 0.000 1.481 79 N HN 0.231 nan 8.380 nan 0.000 0.546 80 V N 0.643 120.608 119.914 0.085 0.000 2.823 80 V HA 0.161 4.285 4.120 0.007 0.000 0.312 80 V C 0.843 176.933 176.094 -0.006 0.000 1.072 80 V CA -0.783 61.525 62.300 0.012 0.000 0.937 80 V CB 2.155 33.978 31.823 0.000 0.000 1.013 80 V HN 0.431 nan 8.190 nan 0.000 0.430 81 E N 2.163 122.341 120.200 -0.038 0.000 2.005 81 E HA -0.052 4.302 4.350 0.007 0.000 0.191 81 E C 0.078 176.662 176.600 -0.026 0.000 0.987 81 E CA 1.131 57.514 56.400 -0.028 0.000 0.814 81 E CB 0.162 29.838 29.700 -0.040 0.000 0.772 81 E HN 0.745 nan 8.360 nan 0.000 0.453 82 N N -0.341 118.336 118.700 -0.038 0.000 2.671 82 N HA 0.397 5.141 4.740 0.007 0.000 0.303 82 N C -0.865 174.620 175.510 -0.041 0.000 1.277 82 N CA -0.450 52.580 53.050 -0.033 0.000 0.933 82 N CB 0.895 39.362 38.487 -0.033 0.000 1.190 82 N HN 0.075 nan 8.380 nan 0.000 0.600 83 A N 0.842 123.642 122.820 -0.032 0.000 2.515 83 A HA 0.081 4.406 4.320 0.007 0.000 0.263 83 A C -0.083 177.464 177.584 -0.061 0.000 1.096 83 A CA -0.187 51.830 52.037 -0.034 0.000 0.769 83 A CB -0.517 18.471 19.000 -0.019 0.000 1.040 83 A HN 0.679 nan 8.150 nan 0.000 0.505 84 R N 2.745 123.177 120.500 -0.115 0.000 3.058 84 R HA -0.130 4.215 4.340 0.007 0.000 0.231 84 R C -0.780 175.486 176.300 -0.058 0.000 0.791 84 R CA 0.424 56.417 56.100 -0.178 0.000 1.034 84 R CB -0.037 30.068 30.300 -0.324 0.000 0.950 84 R HN 0.618 nan 8.270 nan 0.000 0.386 85 D N 2.257 122.646 120.400 -0.019 0.000 2.443 85 D HA 0.388 5.032 4.640 0.007 0.000 0.221 85 D C -0.890 175.452 176.300 0.070 0.000 1.097 85 D CA -0.137 53.874 54.000 0.018 0.000 0.865 85 D CB 1.187 41.986 40.800 -0.001 0.000 1.034 85 D HN 0.637 nan 8.370 nan 0.000 0.511 86 A N 3.350 126.224 122.820 0.090 0.000 2.380 86 A HA 0.629 4.953 4.320 0.007 0.000 0.315 86 A C -0.943 176.706 177.584 0.109 0.000 1.101 86 A CA -0.765 51.357 52.037 0.141 0.000 0.771 86 A CB 1.513 20.634 19.000 0.202 0.000 1.287 86 A HN 0.384 nan 8.150 nan 0.000 0.436 87 D N 0.866 121.333 120.400 0.112 0.000 2.593 87 D HA 0.433 5.078 4.640 0.007 0.000 0.251 87 D C -0.533 175.816 176.300 0.081 0.000 1.140 87 D CA -0.111 53.940 54.000 0.084 0.000 0.855 87 D CB 1.910 42.748 40.800 0.064 0.000 1.267 87 D HN 0.210 nan 8.370 nan 0.000 0.532 88 V N 2.415 122.364 119.914 0.059 0.000 2.572 88 V HA 0.051 4.176 4.120 0.007 0.000 0.291 88 V C 1.359 177.437 176.094 -0.026 0.000 1.039 88 V CA -0.126 62.166 62.300 -0.013 0.000 1.055 88 V CB 1.510 33.349 31.823 0.027 0.000 0.969 88 V HN 0.421 nan 8.190 nan 0.000 0.482 89 V N 2.552 122.413 119.914 -0.088 0.000 2.922 89 V HA 0.236 4.360 4.120 0.007 0.000 0.242 89 V C 0.168 176.217 176.094 -0.075 0.000 1.094 89 V CA 1.098 63.368 62.300 -0.049 0.000 1.106 89 V CB 0.471 32.276 31.823 -0.029 0.000 0.799 89 V HN 1.051 nan 8.190 nan 0.000 0.474 90 D N -1.301 119.023 120.400 -0.126 0.000 2.747 90 D HA 0.329 4.973 4.640 0.007 0.000 0.218 90 D C -1.393 174.876 176.300 -0.052 0.000 1.230 90 D CA -0.286 53.672 54.000 -0.071 0.000 0.774 90 D CB 1.286 42.045 40.800 -0.069 0.000 1.667 90 D HN 0.062 nan 8.370 nan 0.000 0.499 91 I N 1.359 121.959 120.570 0.050 0.000 2.433 91 I HA 0.537 4.711 4.170 0.007 0.000 0.292 91 I C -0.338 175.855 176.117 0.127 0.000 1.001 91 I CA -0.778 60.601 61.300 0.132 0.000 1.119 91 I CB 1.998 40.146 38.000 0.247 0.000 1.289 91 I HN 0.128 nan 8.210 nan 0.000 0.438 92 S N 4.689 120.447 115.700 0.097 0.000 2.789 92 S HA 0.374 4.848 4.470 0.007 0.000 0.286 92 S C -0.360 174.292 174.600 0.086 0.000 1.153 92 S CA -0.499 57.758 58.200 0.096 0.000 1.084 92 S CB 1.641 64.867 63.200 0.043 0.000 1.036 92 S HN 0.325 nan 8.310 nan 0.000 0.484 93 V N 3.021 123.051 119.914 0.193 0.000 2.530 93 V HA 0.403 4.527 4.120 0.007 0.000 0.282 93 V C 0.844 176.989 176.094 0.084 0.000 1.048 93 V CA -0.318 62.050 62.300 0.112 0.000 0.997 93 V CB 1.497 33.464 31.823 0.239 0.000 0.987 93 V HN 0.767 nan 8.190 nan 0.000 0.477 94 S N 5.099 120.727 115.700 -0.121 0.000 2.652 94 S HA 0.369 4.843 4.470 0.007 0.000 0.270 94 S C -1.425 172.813 174.600 -0.602 0.000 1.243 94 S CA -1.300 56.798 58.200 -0.170 0.000 0.999 94 S CB 1.397 64.519 63.200 -0.130 0.000 0.973 94 S HN 0.604 nan 8.310 nan 0.000 0.544 95 P HA -0.121 nan 4.420 nan 0.000 0.215 95 P C 0.678 177.654 177.300 -0.540 0.000 1.157 95 P CA 1.235 63.829 63.100 -0.844 0.000 0.868 95 P CB -0.162 31.463 31.700 -0.124 0.000 0.788 96 D N -1.309 118.915 120.400 -0.293 0.000 2.403 96 D HA -0.017 4.627 4.640 0.007 0.000 0.227 96 D C 1.235 177.409 176.300 -0.210 0.000 0.995 96 D CA 1.071 54.954 54.000 -0.195 0.000 0.928 96 D CB -1.246 39.480 40.800 -0.123 0.000 0.887 96 D HN 0.295 nan 8.370 nan 0.000 0.529 97 G N -1.163 107.457 108.800 -0.301 0.000 2.140 97 G HA2 -0.224 3.740 3.960 0.007 0.000 0.211 97 G HA3 -0.224 3.740 3.960 0.007 0.000 0.211 97 G C 0.093 174.846 174.900 -0.245 0.000 1.013 97 G CA 0.102 45.052 45.100 -0.251 0.000 0.705 97 G HN 0.470 nan 8.290 nan 0.000 0.508 98 T N 0.830 115.233 114.554 -0.251 0.000 2.743 98 T HA 0.524 4.878 4.350 0.007 0.000 0.293 98 T C 0.589 175.097 174.700 -0.320 0.000 0.945 98 T CA -0.147 61.802 62.100 -0.251 0.000 1.030 98 T CB 1.488 70.260 68.868 -0.160 0.000 0.912 98 T HN 0.532 nan 8.240 nan 0.000 0.483 99 V N 5.580 125.166 119.914 -0.546 0.000 2.481 99 V HA 0.417 4.541 4.120 0.007 0.000 0.286 99 V C 0.033 175.876 176.094 -0.419 0.000 1.042 99 V CA -0.857 61.063 62.300 -0.632 0.000 0.928 99 V CB 1.577 32.603 31.823 -1.328 0.000 0.986 99 V HN 0.697 nan 8.190 nan 0.000 0.462 100 Q N 3.660 123.353 119.800 -0.179 0.000 2.425 100 Q HA 0.366 4.710 4.340 0.007 0.000 0.254 100 Q C -1.225 174.824 176.000 0.080 0.000 1.032 100 Q CA -0.360 55.426 55.803 -0.028 0.000 0.798 100 Q CB 2.236 30.962 28.738 -0.021 0.000 1.210 100 Q HN 0.817 nan 8.270 nan 0.000 0.491 101 Y N 2.923 123.260 120.300 0.061 0.000 2.352 101 Y HA 0.558 5.113 4.550 0.007 0.000 0.326 101 Y C -1.253 174.699 175.900 0.088 0.000 1.166 101 Y CA -1.036 57.147 58.100 0.138 0.000 1.182 101 Y CB 1.029 39.686 38.460 0.329 0.000 1.216 101 Y HN 0.525 nan 8.280 nan 0.000 0.474 102 L N 6.281 127.173 121.223 -0.553 0.000 2.661 102 L HA 0.321 4.666 4.340 0.007 0.000 0.263 102 L C -1.280 175.284 176.870 -0.510 0.000 0.956 102 L CA -0.268 54.314 54.840 -0.430 0.000 0.918 102 L CB 1.345 43.196 42.059 -0.346 0.000 1.280 102 L HN 0.816 nan 8.230 nan 0.000 0.416 103 E N 3.902 123.924 120.200 -0.297 0.000 2.259 103 E HA 0.610 4.964 4.350 0.007 0.000 0.257 103 E C -0.955 175.853 176.600 0.346 0.000 0.998 103 E CA -1.159 55.240 56.400 -0.001 0.000 0.866 103 E CB 1.911 31.692 29.700 0.135 0.000 1.220 103 E HN 0.490 nan 8.360 nan 0.000 0.415 104 R N 1.243 121.942 120.500 0.332 0.000 2.476 104 R HA 0.322 4.666 4.340 0.007 0.000 0.305 104 R C -1.406 175.004 176.300 0.183 0.000 0.965 104 R CA -0.589 55.682 56.100 0.285 0.000 0.867 104 R CB 0.714 31.103 30.300 0.147 0.000 1.176 104 R HN 0.564 nan 8.270 nan 0.000 0.447 105 F N 0.914 120.902 119.950 0.062 0.000 2.557 105 F HA 0.737 5.268 4.527 0.007 0.000 0.336 105 F C -0.639 175.116 175.800 -0.076 0.000 1.058 105 F CA -1.161 56.828 58.000 -0.018 0.000 0.988 105 F CB 1.709 40.675 39.000 -0.056 0.000 1.275 105 F HN 0.326 nan 8.300 nan 0.000 0.488 106 S N 0.853 116.529 115.700 -0.040 0.000 2.736 106 S HA 0.866 5.340 4.470 0.007 0.000 0.285 106 S C -1.154 173.417 174.600 -0.049 0.000 1.163 106 S CA -0.215 57.906 58.200 -0.130 0.000 1.025 106 S CB 0.731 63.877 63.200 -0.089 0.000 1.030 106 S HN 1.428 nan 8.310 nan 0.000 0.486 107 A N 3.067 125.829 122.820 -0.096 0.000 2.387 107 A HA 0.937 5.261 4.320 0.007 0.000 0.303 107 A C -0.194 177.231 177.584 -0.266 0.000 1.145 107 A CA -1.309 50.614 52.037 -0.191 0.000 0.801 107 A CB 1.304 20.109 19.000 -0.325 0.000 1.342 107 A HN 1.076 nan 8.150 nan 0.000 0.440 108 R N 0.721 121.070 120.500 -0.252 0.000 2.295 108 R HA 0.618 4.962 4.340 0.007 0.000 0.324 108 R C -1.437 174.661 176.300 -0.336 0.000 0.968 108 R CA -0.416 55.485 56.100 -0.332 0.000 0.837 108 R CB 0.866 31.032 30.300 -0.223 0.000 1.133 108 R HN 0.309 nan 8.270 nan 0.000 0.450 109 V N 4.625 124.197 119.914 -0.569 0.000 2.686 109 V HA 0.251 4.375 4.120 0.007 0.000 0.295 109 V C 0.326 176.296 176.094 -0.206 0.000 1.057 109 V CA -0.900 61.138 62.300 -0.436 0.000 1.012 109 V CB 1.498 32.865 31.823 -0.760 0.000 1.006 109 V HN 0.730 nan 8.190 nan 0.000 0.477 110 L N 3.593 124.808 121.223 -0.014 0.000 2.313 110 L HA 0.508 4.853 4.340 0.007 0.000 0.273 110 L C -0.069 176.889 176.870 0.146 0.000 1.028 110 L CA 0.214 55.094 54.840 0.067 0.000 0.871 110 L CB 1.134 43.227 42.059 0.057 0.000 1.242 110 L HN 0.769 nan 8.230 nan 0.000 0.434 111 S N 5.978 121.787 115.700 0.181 0.000 2.519 111 S HA 0.626 5.100 4.470 0.007 0.000 0.309 111 S C -2.516 172.127 174.600 0.072 0.000 1.100 111 S CA -1.445 56.842 58.200 0.144 0.000 1.059 111 S CB 1.584 64.851 63.200 0.111 0.000 1.008 111 S HN 0.360 nan 8.310 nan 0.000 0.478 112 P HA 0.169 nan 4.420 nan 0.000 0.266 112 P C -0.995 176.274 177.300 -0.052 0.000 1.195 112 P CA -0.071 63.057 63.100 0.047 0.000 0.768 112 P CB 0.355 32.095 31.700 0.067 0.000 0.838 113 L N 1.729 122.901 121.223 -0.085 0.000 2.322 113 L HA 0.487 4.832 4.340 0.007 0.000 0.269 113 L C 0.460 177.112 176.870 -0.362 0.000 1.012 113 L CA -0.743 53.905 54.840 -0.319 0.000 0.815 113 L CB 1.336 43.068 42.059 -0.546 0.000 1.295 113 L HN 0.209 nan 8.230 nan 0.000 0.438 114 D N 0.443 120.615 120.400 -0.381 0.000 2.485 114 D HA 0.271 4.915 4.640 0.007 0.000 0.229 114 D C 0.189 176.400 176.300 -0.148 0.000 1.101 114 D CA -0.283 53.584 54.000 -0.222 0.000 0.906 114 D CB 0.509 41.190 40.800 -0.198 0.000 1.019 114 D HN 0.280 nan 8.370 nan 0.000 0.516 115 F N 1.629 121.788 119.950 0.348 0.000 2.802 115 F HA 0.156 4.687 4.527 0.007 0.000 0.300 115 F C 2.303 178.361 175.800 0.431 0.000 1.168 115 F CA -0.094 58.130 58.000 0.373 0.000 1.433 115 F CB 0.014 39.161 39.000 0.245 0.000 1.115 115 F HN 0.231 nan 8.300 nan 0.000 0.582 116 R N 0.674 121.445 120.500 0.452 0.000 2.140 116 R HA -0.175 4.169 4.340 0.007 0.000 0.250 116 R C 1.274 177.749 176.300 0.292 0.000 1.150 116 R CA 1.545 57.810 56.100 0.275 0.000 0.966 116 R CB -0.202 30.021 30.300 -0.129 0.000 0.869 116 R HN 0.257 nan 8.270 nan 0.000 0.445 117 R N -0.346 120.262 120.500 0.180 0.000 2.586 117 R HA 0.014 4.358 4.340 0.007 0.000 0.306 117 R C 0.529 177.064 176.300 0.392 0.000 1.079 117 R CA -0.249 55.944 56.100 0.156 0.000 1.083 117 R CB 0.073 30.146 30.300 -0.378 0.000 1.306 117 R HN 0.215 nan 8.270 nan 0.000 0.567 118 Y N 3.234 123.760 120.300 0.376 0.000 2.044 118 Y HA -0.342 4.213 4.550 0.007 0.000 0.212 118 Y C -1.133 174.836 175.900 0.115 0.000 1.239 118 Y CA 2.553 60.852 58.100 0.333 0.000 0.969 118 Y CB -1.655 37.028 38.460 0.371 0.000 0.768 118 Y HN 0.074 nan 8.280 nan 0.000 0.544 119 P HA -0.067 nan 4.420 nan 0.000 0.219 119 P C 0.146 176.828 177.300 -1.030 0.000 1.150 119 P CA 1.671 63.995 63.100 -1.294 0.000 0.814 119 P CB -0.211 30.725 31.700 -1.274 0.000 0.787 120 F N 1.332 121.232 119.950 -0.082 0.000 2.461 120 F HA 0.260 4.791 4.527 0.007 0.000 0.321 120 F C 0.509 176.301 175.800 -0.013 0.000 1.203 120 F CA -1.042 56.941 58.000 -0.028 0.000 1.238 120 F CB -0.222 38.819 39.000 0.070 0.000 1.528 120 F HN -0.095 nan 8.300 nan 0.000 0.554 121 D N -0.700 119.735 120.400 0.058 0.000 2.575 121 D HA 0.478 5.123 4.640 0.007 0.000 0.236 121 D C -0.742 175.632 176.300 0.122 0.000 1.075 121 D CA -0.607 53.436 54.000 0.072 0.000 0.860 121 D CB 2.088 42.956 40.800 0.114 0.000 1.475 121 D HN -0.001 nan 8.370 nan 0.000 0.474 122 S N 0.612 116.366 115.700 0.089 0.000 2.578 122 S HA 0.519 4.994 4.470 0.007 0.000 0.301 122 S C -0.584 174.046 174.600 0.050 0.000 1.091 122 S CA -0.772 57.502 58.200 0.123 0.000 1.032 122 S CB 1.740 64.981 63.200 0.067 0.000 1.064 122 S HN 0.376 nan 8.310 nan 0.000 0.508 123 Q N 1.079 120.888 119.800 0.015 0.000 2.451 123 Q HA 0.505 4.849 4.340 0.007 0.000 0.281 123 Q C -0.698 175.194 176.000 -0.181 0.000 1.099 123 Q CA -0.584 55.135 55.803 -0.140 0.000 0.806 123 Q CB 1.987 30.555 28.738 -0.282 0.000 1.419 123 Q HN 0.695 nan 8.270 nan 0.000 0.427 124 T N 0.962 115.374 114.554 -0.236 0.000 2.912 124 T HA 0.548 4.902 4.350 0.007 0.000 0.326 124 T C -0.315 174.093 174.700 -0.486 0.000 1.080 124 T CA -0.493 61.446 62.100 -0.268 0.000 1.000 124 T CB -0.304 68.471 68.868 -0.154 0.000 1.008 124 T HN 0.387 nan 8.240 nan 0.000 0.473 125 L N 4.868 125.818 121.223 -0.455 0.000 2.439 125 L HA 0.467 4.812 4.340 0.007 0.000 0.269 125 L C 0.524 177.213 176.870 -0.301 0.000 1.179 125 L CA -0.772 53.779 54.840 -0.482 0.000 0.828 125 L CB 0.376 41.983 42.059 -0.752 0.000 1.106 125 L HN 0.595 nan 8.230 nan 0.000 0.467 126 H N 2.845 121.899 119.070 -0.025 0.000 2.569 126 H HA 0.619 5.179 4.556 0.007 0.000 0.357 126 H C -0.568 174.706 175.328 -0.091 0.000 1.153 126 H CA -0.659 55.300 56.048 -0.148 0.000 1.193 126 H CB 2.150 31.694 29.762 -0.363 0.000 1.602 126 H HN 0.374 nan 8.280 nan 0.000 0.523 127 I N 2.470 123.029 120.570 -0.018 0.000 2.533 127 I HA 0.107 4.282 4.170 0.007 0.000 0.290 127 I C -0.221 175.788 176.117 -0.179 0.000 1.056 127 I CA -0.568 60.753 61.300 0.035 0.000 1.057 127 I CB 1.786 39.957 38.000 0.286 0.000 1.240 127 I HN 0.455 nan 8.210 nan 0.000 0.423 128 Y N 4.476 124.839 120.300 0.105 0.000 2.284 128 Y HA 0.323 4.878 4.550 0.007 0.000 0.293 128 Y C 0.329 176.164 175.900 -0.109 0.000 1.140 128 Y CA -0.017 58.097 58.100 0.024 0.000 1.153 128 Y CB 0.187 38.673 38.460 0.043 0.000 1.114 128 Y HN 0.310 nan 8.280 nan 0.000 0.521 129 L N 0.803 121.939 121.223 -0.145 0.000 2.827 129 L HA -0.199 4.145 4.340 0.007 0.000 0.637 129 L C -0.635 176.209 176.870 -0.044 0.000 1.007 129 L CA 0.152 54.846 54.840 -0.243 0.000 1.336 129 L CB -1.692 40.205 42.059 -0.270 0.000 1.826 129 L HN 0.184 nan 8.230 nan 0.000 0.871 130 I N -0.295 120.254 120.570 -0.035 0.000 3.062 130 I HA 0.912 5.086 4.170 0.007 0.000 0.318 130 I C 0.256 176.350 176.117 -0.038 0.000 1.026 130 I CA -1.143 60.151 61.300 -0.010 0.000 1.096 130 I CB 1.892 39.883 38.000 -0.015 0.000 1.348 130 I HN 0.201 nan 8.210 nan 0.000 0.543 131 V N 1.824 121.726 119.914 -0.020 0.000 2.969 131 V HA 0.512 4.636 4.120 0.007 0.000 0.304 131 V C -1.021 175.064 176.094 -0.015 0.000 1.192 131 V CA -0.514 61.762 62.300 -0.040 0.000 0.962 131 V CB 2.240 34.028 31.823 -0.059 0.000 1.045 131 V HN 0.886 nan 8.190 nan 0.000 0.428 132 R N 3.021 123.508 120.500 -0.023 0.000 2.787 132 R HA 0.792 5.136 4.340 0.007 0.000 0.271 132 R C -0.382 175.922 176.300 0.007 0.000 0.993 132 R CA -0.385 55.712 56.100 -0.006 0.000 0.993 132 R CB 2.139 32.430 30.300 -0.015 0.000 1.155 132 R HN 0.835 nan 8.270 nan 0.000 0.486 133 S N 0.263 115.971 115.700 0.014 0.000 2.745 133 S HA 0.434 4.909 4.470 0.007 0.000 0.292 133 S C 0.263 174.876 174.600 0.022 0.000 1.133 133 S CA -0.840 57.372 58.200 0.021 0.000 0.998 133 S CB 1.904 65.112 63.200 0.013 0.000 1.087 133 S HN 0.492 nan 8.310 nan 0.000 0.551 134 V N -0.135 119.791 119.914 0.020 0.000 4.478 134 V HA 0.221 4.346 4.120 0.007 0.000 0.161 134 V C 0.482 176.576 176.094 -0.000 0.000 1.207 134 V CA 0.377 62.688 62.300 0.018 0.000 1.271 134 V CB -0.642 31.205 31.823 0.040 0.000 1.593 134 V HN 0.888 nan 8.190 nan 0.000 0.573 135 D N -0.532 119.859 120.400 -0.015 0.000 2.510 135 D HA 0.177 4.821 4.640 0.007 0.000 0.234 135 D C 0.347 176.623 176.300 -0.040 0.000 1.178 135 D CA 0.481 54.465 54.000 -0.027 0.000 0.816 135 D CB 0.514 41.294 40.800 -0.033 0.000 1.143 135 D HN 0.455 nan 8.370 nan 0.000 0.526 136 T N -0.135 114.390 114.554 -0.048 0.000 2.924 136 T HA 0.572 4.927 4.350 0.007 0.000 0.291 136 T C -0.325 174.359 174.700 -0.027 0.000 1.045 136 T CA -0.990 61.079 62.100 -0.051 0.000 1.015 136 T CB 2.023 70.836 68.868 -0.091 0.000 1.103 136 T HN -0.143 nan 8.240 nan 0.000 0.496 137 R N 1.679 122.167 120.500 -0.021 0.000 2.459 137 R HA 0.542 4.887 4.340 0.007 0.000 0.281 137 R C -0.614 175.686 176.300 -0.001 0.000 1.050 137 R CA -0.663 55.433 56.100 -0.007 0.000 1.055 137 R CB 0.315 30.610 30.300 -0.008 0.000 1.045 137 R HN 0.621 nan 8.270 nan 0.000 0.495 138 N N 0.822 119.528 118.700 0.011 0.000 2.319 138 N HA 0.546 5.290 4.740 0.007 0.000 0.305 138 N C -0.665 174.852 175.510 0.011 0.000 1.103 138 N CA -0.525 52.535 53.050 0.017 0.000 0.815 138 N CB 1.993 40.495 38.487 0.025 0.000 1.288 138 N HN 0.343 nan 8.380 nan 0.000 0.493 139 I N 1.022 121.600 120.570 0.013 0.000 2.582 139 I HA 0.383 4.557 4.170 0.007 0.000 0.292 139 I C -0.329 175.797 176.117 0.016 0.000 1.066 139 I CA -1.208 60.097 61.300 0.009 0.000 1.053 139 I CB 1.916 39.917 38.000 0.003 0.000 1.241 139 I HN 0.278 nan 8.210 nan 0.000 0.421 140 V N 4.568 124.489 119.914 0.013 0.000 2.997 140 V HA 0.721 4.846 4.120 0.007 0.000 0.311 140 V C -0.409 175.700 176.094 0.025 0.000 1.066 140 V CA -0.558 61.757 62.300 0.024 0.000 1.039 140 V CB 2.021 33.857 31.823 0.022 0.000 1.081 140 V HN 0.692 nan 8.190 nan 0.000 0.467 141 L N 0.875 122.123 121.223 0.042 0.000 2.653 141 L HA 0.731 5.075 4.340 0.007 0.000 0.257 141 L C -0.334 176.565 176.870 0.047 0.000 0.969 141 L CA -0.647 54.208 54.840 0.027 0.000 0.869 141 L CB 1.987 44.055 42.059 0.016 0.000 1.439 141 L HN 1.053 nan 8.230 nan 0.000 0.414 142 A N 2.180 125.007 122.820 0.012 0.000 2.362 142 A HA 0.572 4.896 4.320 0.007 0.000 0.276 142 A C -0.598 177.014 177.584 0.046 0.000 1.153 142 A CA -0.261 51.794 52.037 0.031 0.000 0.813 142 A CB 0.677 19.627 19.000 -0.083 0.000 1.081 142 A HN 0.354 nan 8.150 nan 0.000 0.507 143 V N 4.299 124.266 119.914 0.088 0.000 2.304 143 V HA 0.075 4.200 4.120 0.007 0.000 0.262 143 V C 0.290 176.434 176.094 0.082 0.000 1.061 143 V CA -0.222 62.124 62.300 0.076 0.000 0.872 143 V CB 0.440 32.315 31.823 0.086 0.000 1.077 143 V HN 0.963 nan 8.190 nan 0.000 0.480 144 D N 3.341 123.773 120.400 0.053 0.000 2.271 144 D HA -0.169 4.475 4.640 0.007 0.000 0.207 144 D C 1.885 178.233 176.300 0.081 0.000 0.983 144 D CA 1.232 55.264 54.000 0.053 0.000 0.878 144 D CB 0.168 40.981 40.800 0.022 0.000 0.920 144 D HN 0.520 nan 8.370 nan 0.000 0.479 145 L N -0.015 121.253 121.223 0.075 0.000 2.201 145 L HA -0.094 4.250 4.340 0.007 0.000 0.212 145 L C 1.781 178.715 176.870 0.106 0.000 1.105 145 L CA 0.943 55.830 54.840 0.078 0.000 0.775 145 L CB -0.052 42.039 42.059 0.053 0.000 0.913 145 L HN -0.132 nan 8.230 nan 0.000 0.440 146 E N -0.620 119.656 120.200 0.127 0.000 2.474 146 E HA -0.050 4.304 4.350 0.007 0.000 0.195 146 E C 1.583 178.344 176.600 0.269 0.000 1.039 146 E CA 0.049 56.549 56.400 0.167 0.000 0.881 146 E CB 0.348 30.133 29.700 0.143 0.000 0.970 146 E HN 0.058 nan 8.360 nan 0.000 0.486 147 K N 0.690 121.242 120.400 0.253 0.000 2.374 147 K HA 0.031 4.355 4.320 0.007 0.000 0.202 147 K C 0.854 177.614 176.600 0.267 0.000 1.040 147 K CA 0.418 56.882 56.287 0.295 0.000 1.085 147 K CB 0.489 33.127 32.500 0.230 0.000 0.873 147 K HN 0.102 nan 8.250 nan 0.000 0.539 148 V N 0.120 120.201 119.914 0.278 0.000 3.467 148 V HA 0.048 4.172 4.120 0.007 0.000 0.275 148 V C 1.049 177.373 176.094 0.384 0.000 1.230 148 V CA 0.436 62.908 62.300 0.285 0.000 1.196 148 V CB -2.163 29.819 31.823 0.266 0.000 0.884 148 V HN 0.240 nan 8.190 nan 0.000 0.548 149 G N 1.163 110.245 108.800 0.470 0.000 2.280 149 G HA2 0.154 4.118 3.960 0.007 0.000 0.273 149 G HA3 0.154 4.118 3.960 0.007 0.000 0.273 149 G C -0.016 174.919 174.900 0.059 0.000 0.778 149 G CA 0.689 45.998 45.100 0.347 0.000 1.067 149 G HN 0.821 nan 8.290 nan 0.000 0.325 150 K N 2.050 122.063 120.400 -0.645 0.000 2.925 150 K HA -0.066 4.258 4.320 0.007 0.000 0.349 150 K C -0.639 175.708 176.600 -0.423 0.000 1.309 150 K CA -0.604 55.428 56.287 -0.426 0.000 1.066 150 K CB 0.020 32.475 32.500 -0.074 0.000 1.327 150 K HN 0.654 nan 8.250 nan 0.000 0.436 151 N N 1.323 119.823 118.700 -0.334 0.000 2.381 151 N HA 0.095 4.839 4.740 0.007 0.000 0.254 151 N C -0.284 175.213 175.510 -0.021 0.000 1.264 151 N CA -0.446 52.565 53.050 -0.065 0.000 0.942 151 N CB 0.591 39.065 38.487 -0.023 0.000 1.190 151 N HN 0.371 nan 8.380 nan 0.000 0.495 152 D N 0.816 121.230 120.400 0.023 0.000 2.519 152 D HA 0.084 4.728 4.640 0.007 0.000 0.238 152 D C -0.575 175.711 176.300 -0.022 0.000 1.192 152 D CA 0.508 54.512 54.000 0.006 0.000 0.835 152 D CB 0.120 40.933 40.800 0.021 0.000 0.975 152 D HN 0.419 nan 8.370 nan 0.000 0.490 153 D N -0.899 119.481 120.400 -0.033 0.000 2.460 153 D HA 0.002 4.646 4.640 0.007 0.000 0.263 153 D C 0.376 176.646 176.300 -0.052 0.000 1.209 153 D CA 0.011 53.974 54.000 -0.061 0.000 0.818 153 D CB 1.362 42.138 40.800 -0.041 0.000 1.239 153 D HN 0.000 nan 8.370 nan 0.000 0.530 154 V N 0.769 120.665 119.914 -0.029 0.000 2.557 154 V HA 0.079 4.203 4.120 0.007 0.000 0.301 154 V C 1.221 177.372 176.094 0.095 0.000 1.026 154 V CA 0.072 62.382 62.300 0.016 0.000 1.137 154 V CB 0.109 31.911 31.823 -0.035 0.000 0.917 154 V HN -0.024 nan 8.190 nan 0.000 0.484 155 F N 3.481 123.437 119.950 0.011 0.000 2.422 155 F HA 0.444 4.975 4.527 0.007 0.000 0.235 155 F C 0.941 176.778 175.800 0.061 0.000 1.125 155 F CA -0.253 57.769 58.000 0.037 0.000 0.977 155 F CB 0.322 39.352 39.000 0.051 0.000 1.085 155 F HN 0.540 nan 8.300 nan 0.000 0.635 156 L N 2.367 123.785 121.223 0.325 0.000 3.272 156 L HA -0.146 4.198 4.340 0.007 0.000 0.701 156 L C -0.263 176.718 176.870 0.184 0.000 1.155 156 L CA 0.626 55.557 54.840 0.152 0.000 1.249 156 L CB -2.110 40.019 42.059 0.116 0.000 1.796 156 L HN 0.553 nan 8.230 nan 0.000 0.896 157 T N -0.044 114.449 114.554 -0.102 0.000 2.905 157 T HA 0.454 4.808 4.350 0.007 0.000 0.299 157 T C 1.538 176.330 174.700 0.154 0.000 1.024 157 T CA 0.285 62.344 62.100 -0.068 0.000 1.151 157 T CB 1.094 69.787 68.868 -0.292 0.000 0.987 157 T HN 2.191 nan 8.240 nan 0.000 0.535 158 G N 1.611 110.471 108.800 0.100 0.000 2.148 158 G HA2 -0.206 3.758 3.960 0.007 0.000 0.254 158 G HA3 -0.206 3.758 3.960 0.007 0.000 0.254 158 G C -0.314 174.417 174.900 -0.282 0.000 0.981 158 G CA -0.042 45.027 45.100 -0.053 0.000 0.670 158 G HN 0.829 nan 8.290 nan 0.000 0.528 159 W N -0.169 121.151 121.300 0.033 0.000 3.033 159 W HA 0.626 5.290 4.660 0.007 0.000 0.336 159 W C -0.799 175.730 176.519 0.016 0.000 1.173 159 W CA -0.876 56.476 57.345 0.011 0.000 1.185 159 W CB 1.388 30.843 29.460 -0.008 0.000 1.425 159 W HN -0.078 nan 8.180 nan 0.000 0.536 160 D N 2.221 122.767 120.400 0.244 0.000 2.233 160 D HA 0.398 5.042 4.640 0.007 0.000 0.240 160 D C -0.348 176.043 176.300 0.152 0.000 1.074 160 D CA -0.301 53.788 54.000 0.148 0.000 0.838 160 D CB 1.502 42.349 40.800 0.078 0.000 1.124 160 D HN 0.165 nan 8.370 nan 0.000 0.475 161 I N 2.355 122.987 120.570 0.103 0.000 2.312 161 I HA 0.073 4.247 4.170 0.007 0.000 0.291 161 I C 1.285 177.433 176.117 0.052 0.000 1.031 161 I CA -0.285 61.051 61.300 0.060 0.000 1.293 161 I CB 1.215 39.235 38.000 0.034 0.000 1.403 161 I HN 0.220 nan 8.210 nan 0.000 0.484 162 E N 3.357 123.587 120.200 0.049 0.000 2.060 162 E HA 0.009 4.363 4.350 0.007 0.000 0.189 162 E C -0.039 176.593 176.600 0.053 0.000 0.974 162 E CA 0.760 57.189 56.400 0.048 0.000 0.808 162 E CB 0.355 30.082 29.700 0.045 0.000 0.768 162 E HN 0.731 nan 8.360 nan 0.000 0.453 163 S N -1.089 114.651 115.700 0.068 0.000 2.583 163 S HA 0.299 4.773 4.470 0.007 0.000 0.294 163 S C -1.275 173.432 174.600 0.179 0.000 1.121 163 S CA -0.897 57.361 58.200 0.097 0.000 0.910 163 S CB -0.290 62.947 63.200 0.061 0.000 1.102 163 S HN 0.143 nan 8.310 nan 0.000 0.451 164 F N 3.966 123.925 119.950 0.016 0.000 2.388 164 F HA 0.664 5.196 4.527 0.007 0.000 0.358 164 F C 0.434 176.272 175.800 0.063 0.000 1.122 164 F CA 0.151 58.177 58.000 0.044 0.000 1.056 164 F CB 1.190 40.219 39.000 0.050 0.000 1.155 164 F HN 1.018 nan 8.300 nan 0.000 0.461 165 T N 2.582 116.960 114.554 -0.292 0.000 2.804 165 T HA 0.877 5.231 4.350 0.007 0.000 0.290 165 T C -1.161 173.250 174.700 -0.482 0.000 1.099 165 T CA -0.936 60.968 62.100 -0.326 0.000 1.011 165 T CB 1.682 70.463 68.868 -0.145 0.000 1.291 165 T HN 0.770 nan 8.240 nan 0.000 0.523 166 A N 0.677 123.229 122.820 -0.446 0.000 2.422 166 A HA 0.687 5.011 4.320 0.007 0.000 0.302 166 A C -0.507 176.854 177.584 -0.370 0.000 1.041 166 A CA -0.818 50.848 52.037 -0.619 0.000 0.708 166 A CB 1.687 20.038 19.000 -1.081 0.000 1.257 166 A HN 0.975 nan 8.150 nan 0.000 0.414 167 V N 4.294 124.023 119.914 -0.309 0.000 2.390 167 V HA 0.055 4.179 4.120 0.007 0.000 0.260 167 V C 1.778 177.762 176.094 -0.183 0.000 1.043 167 V CA 0.615 62.802 62.300 -0.188 0.000 1.047 167 V CB 0.164 31.908 31.823 -0.131 0.000 1.066 167 V HN 1.012 nan 8.190 nan 0.000 0.481 168 V N 2.490 122.314 119.914 -0.150 0.000 2.490 168 V HA -0.037 4.087 4.120 0.007 0.000 0.250 168 V C 1.098 177.138 176.094 -0.090 0.000 1.061 168 V CA 1.023 63.250 62.300 -0.122 0.000 1.064 168 V CB -0.570 31.198 31.823 -0.092 0.000 0.670 168 V HN 0.668 nan 8.190 nan 0.000 0.461 169 K N 2.908 123.258 120.400 -0.083 0.000 2.285 169 K HA 0.394 4.718 4.320 0.007 0.000 0.286 169 K C -2.409 174.143 176.600 -0.079 0.000 1.072 169 K CA -1.742 54.501 56.287 -0.073 0.000 0.913 169 K CB 0.848 33.305 32.500 -0.071 0.000 1.067 169 K HN 0.379 nan 8.250 nan 0.000 0.479 170 P HA 0.057 nan 4.420 nan 0.000 0.272 170 P C -0.878 176.350 177.300 -0.120 0.000 1.230 170 P CA -0.413 62.645 63.100 -0.070 0.000 0.788 170 P CB 0.702 32.375 31.700 -0.045 0.000 0.949 171 A N 2.353 125.074 122.820 -0.166 0.000 2.260 171 A HA 0.403 4.728 4.320 0.007 0.000 0.314 171 A C -0.317 176.992 177.584 -0.458 0.000 1.257 171 A CA -0.534 51.295 52.037 -0.346 0.000 0.871 171 A CB -0.338 18.395 19.000 -0.446 0.000 1.166 171 A HN 0.435 nan 8.150 nan 0.000 0.522 172 N N 2.435 120.892 118.700 -0.405 0.000 2.609 172 N HA 0.491 5.235 4.740 0.007 0.000 0.234 172 N C -0.926 174.399 175.510 -0.309 0.000 1.001 172 N CA -0.087 52.803 53.050 -0.267 0.000 0.926 172 N CB 0.255 38.669 38.487 -0.121 0.000 1.130 172 N HN 0.493 nan 8.380 nan 0.000 0.510 173 F N 0.644 120.566 119.950 -0.047 0.000 2.399 173 F HA 0.562 5.093 4.527 0.007 0.000 0.313 173 F C 1.254 177.033 175.800 -0.036 0.000 1.202 173 F CA -1.129 56.845 58.000 -0.044 0.000 1.192 173 F CB 0.504 39.473 39.000 -0.052 0.000 1.256 173 F HN 0.243 nan 8.300 nan 0.000 0.558 174 A N 1.735 124.666 122.820 0.185 0.000 2.292 174 A HA 0.709 5.034 4.320 0.007 0.000 0.319 174 A C -1.472 176.168 177.584 0.094 0.000 1.206 174 A CA -0.518 51.582 52.037 0.104 0.000 0.835 174 A CB 0.900 19.932 19.000 0.054 0.000 1.164 174 A HN 0.674 nan 8.150 nan 0.000 0.505 175 L N 1.846 123.096 121.223 0.045 0.000 2.518 175 L HA 0.454 4.798 4.340 0.007 0.000 0.262 175 L C -0.272 176.589 176.870 -0.014 0.000 0.982 175 L CA 0.322 55.158 54.840 -0.006 0.000 0.873 175 L CB 0.203 42.223 42.059 -0.065 0.000 1.198 175 L HN 0.947 nan 8.230 nan 0.000 0.427 176 E N 3.424 123.617 120.200 -0.012 0.000 2.326 176 E HA -0.205 4.149 4.350 0.007 0.000 0.195 176 E C -0.579 176.018 176.600 -0.005 0.000 1.367 176 E CA 0.727 57.120 56.400 -0.012 0.000 0.666 176 E CB -0.772 28.916 29.700 -0.020 0.000 1.147 176 E HN 0.855 nan 8.360 nan 0.000 0.384 177 D N -0.099 120.301 120.400 -0.001 0.000 2.692 177 D HA -0.226 4.419 4.640 0.007 0.000 0.233 177 D C -0.047 176.254 176.300 0.002 0.000 1.172 177 D CA 1.595 55.596 54.000 0.001 0.000 0.636 177 D CB -0.232 40.567 40.800 -0.002 0.000 1.028 177 D HN 0.374 nan 8.370 nan 0.000 0.419 178 R N -0.604 119.899 120.500 0.006 0.000 2.644 178 R HA 0.309 4.653 4.340 0.007 0.000 0.257 178 R C -0.842 175.469 176.300 0.019 0.000 1.082 178 R CA -0.867 55.238 56.100 0.008 0.000 0.927 178 R CB 1.121 31.423 30.300 0.004 0.000 1.258 178 R HN 0.042 nan 8.270 nan 0.000 0.459 179 L N -0.384 120.853 121.223 0.023 0.000 2.357 179 L HA 0.626 4.970 4.340 0.007 0.000 0.273 179 L C -0.538 176.364 176.870 0.052 0.000 1.080 179 L CA 0.179 55.044 54.840 0.042 0.000 0.803 179 L CB 1.189 43.266 42.059 0.030 0.000 1.174 179 L HN 0.555 nan 8.230 nan 0.000 0.443 180 E N 1.163 121.424 120.200 0.101 0.000 2.277 180 E HA 0.548 4.902 4.350 0.007 0.000 0.266 180 E C -1.250 175.436 176.600 0.144 0.000 0.901 180 E CA -0.918 55.548 56.400 0.109 0.000 0.782 180 E CB 2.049 31.805 29.700 0.094 0.000 1.228 180 E HN 0.693 nan 8.360 nan 0.000 0.424 181 S N 1.458 117.215 115.700 0.095 0.000 2.498 181 S HA 0.298 4.772 4.470 0.007 0.000 0.317 181 S C -1.031 173.622 174.600 0.089 0.000 1.090 181 S CA -0.693 57.546 58.200 0.065 0.000 1.089 181 S CB 0.569 63.782 63.200 0.021 0.000 0.997 181 S HN 0.399 nan 8.310 nan 0.000 0.470 182 K N 5.297 125.765 120.400 0.113 0.000 2.270 182 K HA 0.598 4.922 4.320 0.007 0.000 0.255 182 K C -1.417 175.238 176.600 0.091 0.000 0.936 182 K CA -0.679 55.693 56.287 0.140 0.000 0.809 182 K CB 0.969 33.646 32.500 0.294 0.000 1.131 182 K HN 0.616 nan 8.250 nan 0.000 0.427 183 L N 1.957 123.256 121.223 0.126 0.000 2.333 183 L HA 0.357 4.701 4.340 0.007 0.000 0.269 183 L C -0.716 176.283 176.870 0.216 0.000 1.010 183 L CA -0.964 53.940 54.840 0.107 0.000 0.818 183 L CB 1.884 43.997 42.059 0.090 0.000 1.306 183 L HN 0.675 nan 8.230 nan 0.000 0.430 184 D N 0.957 121.404 120.400 0.079 0.000 2.461 184 D HA 0.237 4.882 4.640 0.007 0.000 0.240 184 D C -1.110 175.120 176.300 -0.116 0.000 1.094 184 D CA -0.267 53.772 54.000 0.065 0.000 0.868 184 D CB 0.442 41.284 40.800 0.070 0.000 1.062 184 D HN 0.091 nan 8.370 nan 0.000 0.530 185 Y N 1.707 121.958 120.300 -0.082 0.000 2.319 185 Y HA 0.315 4.870 4.550 0.007 0.000 0.328 185 Y C 0.725 176.678 175.900 0.088 0.000 1.133 185 Y CA 0.058 58.135 58.100 -0.038 0.000 1.265 185 Y CB 1.067 39.586 38.460 0.098 0.000 1.218 185 Y HN 0.186 nan 8.280 nan 0.000 0.508 186 Q N 3.333 123.245 119.800 0.186 0.000 2.309 186 Q HA 0.379 4.723 4.340 0.007 0.000 0.270 186 Q C -1.681 174.514 176.000 0.325 0.000 1.023 186 Q CA -1.064 54.885 55.803 0.244 0.000 0.758 186 Q CB 2.410 31.229 28.738 0.135 0.000 1.247 186 Q HN 0.435 nan 8.270 nan 0.000 0.455 187 L N 3.254 124.625 121.223 0.247 0.000 2.265 187 L HA 0.406 4.751 4.340 0.007 0.000 0.289 187 L C -0.850 175.987 176.870 -0.055 0.000 1.033 187 L CA -0.050 54.865 54.840 0.125 0.000 0.814 187 L CB 0.892 42.887 42.059 -0.107 0.000 1.203 187 L HN 0.484 nan 8.230 nan 0.000 0.423 188 R N 6.818 127.313 120.500 -0.009 0.000 2.246 188 R HA 0.577 4.922 4.340 0.007 0.000 0.332 188 R C -0.805 175.473 176.300 -0.036 0.000 0.974 188 R CA -0.528 55.547 56.100 -0.041 0.000 0.837 188 R CB 1.101 31.401 30.300 0.001 0.000 1.145 188 R HN 0.755 nan 8.270 nan 0.000 0.467 189 I N -0.853 119.676 120.570 -0.068 0.000 2.740 189 I HA 0.575 4.750 4.170 0.007 0.000 0.303 189 I C -0.133 176.100 176.117 0.193 0.000 1.044 189 I CA -0.880 60.439 61.300 0.031 0.000 1.064 189 I CB 2.394 40.327 38.000 -0.112 0.000 1.249 189 I HN 0.369 nan 8.210 nan 0.000 0.433 190 S N 3.423 119.305 115.700 0.303 0.000 2.502 190 S HA 0.571 5.045 4.470 0.007 0.000 0.304 190 S C -0.406 174.347 174.600 0.255 0.000 1.097 190 S CA -0.900 57.477 58.200 0.294 0.000 1.045 190 S CB 1.720 65.016 63.200 0.160 0.000 1.019 190 S HN 0.894 nan 8.310 nan 0.000 0.481 191 R N 1.987 122.476 120.500 -0.019 0.000 2.623 191 R HA 0.111 4.455 4.340 0.007 0.000 0.271 191 R C -0.049 176.007 176.300 -0.405 0.000 1.043 191 R CA 0.162 55.821 56.100 -0.735 0.000 1.083 191 R CB 0.244 29.949 30.300 -0.991 0.000 0.974 191 R HN 0.788 nan 8.270 nan 0.000 0.436 192 Q N 4.647 124.145 119.800 -0.504 0.000 2.837 192 Q HA 0.029 4.373 4.340 0.007 0.000 0.235 192 Q C -0.970 174.778 176.000 -0.420 0.000 1.348 192 Q CA -0.271 55.306 55.803 -0.378 0.000 0.990 192 Q CB -0.087 28.496 28.738 -0.259 0.000 1.570 192 Q HN 0.510 nan 8.270 nan 0.000 0.575 193 Y N -0.559 119.506 120.300 -0.392 0.000 2.497 193 Y HA 0.198 4.752 4.550 0.007 0.000 0.334 193 Y C 0.339 176.240 175.900 0.001 0.000 1.199 193 Y CA -0.300 57.498 58.100 -0.504 0.000 1.425 193 Y CB 0.334 38.444 38.460 -0.583 0.000 1.291 193 Y HN 0.515 nan 8.280 nan 0.000 0.562 194 F N 0.215 120.143 119.950 -0.038 0.000 1.771 194 F HA -0.205 4.327 4.527 0.008 0.000 0.252 194 F C 1.834 177.707 175.800 0.121 0.000 1.272 194 F CA 1.042 59.056 58.000 0.024 0.000 1.227 194 F CB -1.105 37.797 39.000 -0.164 0.000 2.086 194 F HN 0.432 nan 8.300 nan 0.000 0.104 195 S N 0.991 116.870 115.700 0.300 0.000 2.423 195 S HA -0.251 4.223 4.470 0.007 0.000 0.238 195 S C 1.573 176.200 174.600 0.045 0.000 1.028 195 S CA 1.896 60.178 58.200 0.137 0.000 1.000 195 S CB -1.116 62.219 63.200 0.225 0.000 0.797 195 S HN 0.598 nan 8.310 nan 0.000 0.487 196 Y N 1.812 122.039 120.300 -0.121 0.000 2.293 196 Y HA 0.090 4.644 4.550 0.007 0.000 0.291 196 Y C 2.177 177.989 175.900 -0.147 0.000 1.137 196 Y CA -0.141 57.880 58.100 -0.131 0.000 1.202 196 Y CB -0.823 37.525 38.460 -0.187 0.000 0.990 196 Y HN 0.275 nan 8.280 nan 0.000 0.537 197 I N 0.446 121.004 120.570 -0.019 0.000 2.072 197 I HA -0.221 3.953 4.170 0.007 0.000 0.235 197 I C -0.531 175.480 176.117 -0.177 0.000 1.058 197 I CA 1.144 62.378 61.300 -0.109 0.000 1.320 197 I CB -1.734 36.179 38.000 -0.146 0.000 1.047 197 I HN 0.039 nan 8.210 nan 0.000 0.397 198 P HA -0.064 nan 4.420 nan 0.000 0.231 198 P C 0.638 177.880 177.300 -0.097 0.000 1.158 198 P CA 1.331 64.340 63.100 -0.151 0.000 0.763 198 P CB -0.049 31.552 31.700 -0.165 0.000 0.805 199 N N -2.142 116.490 118.700 -0.113 0.000 2.419 199 N HA 0.133 4.877 4.740 0.007 0.000 0.216 199 N C 0.955 176.420 175.510 -0.076 0.000 1.118 199 N CA 0.347 53.357 53.050 -0.067 0.000 0.850 199 N CB 0.775 39.213 38.487 -0.082 0.000 1.292 199 N HN 0.046 nan 8.380 nan 0.000 0.467 200 I N 0.779 121.250 120.570 -0.165 0.000 3.623 200 I HA 0.123 4.297 4.170 0.007 0.000 0.253 200 I C 2.090 177.983 176.117 -0.373 0.000 1.144 200 I CA 0.114 61.261 61.300 -0.255 0.000 1.461 200 I CB -0.864 37.057 38.000 -0.131 0.000 1.575 200 I HN -0.176 nan 8.210 nan 0.000 0.445 201 I N 1.619 122.055 120.570 -0.223 0.000 2.090 201 I HA -0.250 3.925 4.170 0.007 0.000 0.236 201 I C 2.786 178.685 176.117 -0.364 0.000 1.064 201 I CA 1.592 62.760 61.300 -0.219 0.000 1.324 201 I CB -0.971 36.980 38.000 -0.082 0.000 1.044 201 I HN 0.177 nan 8.210 nan 0.000 0.399 202 L N 0.677 121.677 121.223 -0.372 0.000 1.955 202 L HA -0.183 4.161 4.340 0.007 0.000 0.213 202 L C 0.196 176.605 176.870 -0.768 0.000 1.072 202 L CA 2.540 57.011 54.840 -0.614 0.000 0.755 202 L CB -2.457 39.333 42.059 -0.447 0.000 0.888 202 L HN 0.131 nan 8.230 nan 0.000 0.432 203 P HA -0.229 nan 4.420 nan 0.000 0.216 203 P C 1.972 178.930 177.300 -0.569 0.000 1.154 203 P CA 1.658 64.550 63.100 -0.346 0.000 0.865 203 P CB -0.061 31.466 31.700 -0.288 0.000 0.789 204 M N -1.671 117.464 119.600 -0.776 0.000 2.080 204 M HA -0.174 4.311 4.480 0.007 0.000 0.260 204 M C 1.919 177.909 176.300 -0.516 0.000 1.068 204 M CA 1.855 56.752 55.300 -0.671 0.000 1.109 204 M CB -0.638 31.646 32.600 -0.526 0.000 1.342 204 M HN -0.092 nan 8.290 nan 0.000 0.405 205 L N -0.907 119.924 121.223 -0.653 0.000 1.961 205 L HA -0.225 4.119 4.340 0.007 0.000 0.210 205 L C 2.193 178.366 176.870 -1.162 0.000 1.072 205 L CA 1.709 55.961 54.840 -0.980 0.000 0.749 205 L CB -1.034 40.451 42.059 -0.958 0.000 0.889 205 L HN 0.235 nan 8.230 nan 0.000 0.432 206 F N 0.599 120.117 119.950 -0.721 0.000 2.060 206 F HA -0.407 4.124 4.527 0.007 0.000 0.293 206 F C 2.540 178.119 175.800 -0.368 0.000 1.096 206 F CA 1.819 59.565 58.000 -0.423 0.000 1.241 206 F CB -0.753 38.130 39.000 -0.195 0.000 0.959 206 F HN 0.189 nan 8.300 nan 0.000 0.499 207 I N -0.901 119.605 120.570 -0.106 0.000 2.361 207 I HA -0.211 3.964 4.170 0.007 0.000 0.251 207 I C 2.174 178.180 176.117 -0.186 0.000 1.133 207 I CA 1.405 62.663 61.300 -0.070 0.000 1.413 207 I CB -0.556 37.468 38.000 0.040 0.000 1.073 207 I HN 0.194 nan 8.210 nan 0.000 0.424 208 L N 0.189 121.159 121.223 -0.422 0.000 2.093 208 L HA -0.054 4.291 4.340 0.007 0.000 0.208 208 L C 2.118 178.420 176.870 -0.946 0.000 1.085 208 L CA 1.728 56.134 54.840 -0.723 0.000 0.755 208 L CB -0.582 40.927 42.059 -0.918 0.000 0.904 208 L HN 0.125 nan 8.230 nan 0.000 0.435 209 F N 0.195 119.729 119.950 -0.694 0.000 2.039 209 F HA -0.107 4.424 4.527 0.006 0.000 0.294 209 F C 2.480 178.043 175.800 -0.395 0.000 1.130 209 F CA 1.068 58.721 58.000 -0.578 0.000 1.189 209 F CB -1.321 37.603 39.000 -0.127 0.000 0.983 209 F HN -0.036 nan 8.300 nan 0.000 0.471 210 I N 0.106 120.665 120.570 -0.019 0.000 2.227 210 I HA -0.448 3.727 4.170 0.007 0.000 0.250 210 I C 2.686 178.729 176.117 -0.123 0.000 1.087 210 I CA 1.887 63.156 61.300 -0.051 0.000 1.352 210 I CB -0.891 37.087 38.000 -0.038 0.000 1.043 210 I HN 0.259 nan 8.210 nan 0.000 0.425 211 S N 1.463 117.001 115.700 -0.270 0.000 2.365 211 S HA -0.218 4.257 4.470 0.007 0.000 0.225 211 S C 1.329 175.773 174.600 -0.260 0.000 1.039 211 S CA 1.921 59.935 58.200 -0.310 0.000 1.033 211 S CB -0.435 62.380 63.200 -0.642 0.000 0.887 211 S HN 0.653 nan 8.310 nan 0.000 0.447 212 W N 0.555 121.663 121.300 -0.320 0.000 2.926 212 W HA 0.596 5.259 4.660 0.005 0.000 0.419 212 W C 1.299 177.659 176.519 -0.265 0.000 0.993 212 W CA -0.539 56.411 57.345 -0.659 0.000 2.025 212 W CB -1.390 27.556 29.460 -0.857 0.000 1.152 212 W HN -0.006 nan 8.180 nan 0.000 0.659 213 T N 1.316 115.964 114.554 0.157 0.000 2.929 213 T HA -0.094 4.260 4.350 0.007 0.000 0.271 213 T C 1.922 176.753 174.700 0.217 0.000 1.085 213 T CA 2.125 64.321 62.100 0.160 0.000 1.125 213 T CB -0.141 68.748 68.868 0.035 0.000 0.874 213 T HN 0.332 nan 8.240 nan 0.000 0.494 214 A N -0.530 122.318 122.820 0.046 0.000 2.239 214 A HA 0.206 4.531 4.320 0.007 0.000 0.209 214 A C 1.612 179.302 177.584 0.177 0.000 1.171 214 A CA 0.407 52.473 52.037 0.048 0.000 0.768 214 A CB -0.863 18.098 19.000 -0.064 0.000 0.790 214 A HN 0.688 nan 8.150 nan 0.000 0.478 215 F N -2.358 117.725 119.950 0.222 0.000 2.743 215 F HA 0.010 4.540 4.527 0.005 0.000 0.297 215 F C 1.070 176.785 175.800 -0.142 0.000 1.131 215 F CA -0.304 57.666 58.000 -0.050 0.000 1.426 215 F CB 0.236 39.074 39.000 -0.270 0.000 1.116 215 F HN 0.445 nan 8.300 nan 0.000 0.583 216 W N 0.735 122.119 121.300 0.140 0.000 2.390 216 W HA 0.322 4.985 4.660 0.005 0.000 0.397 216 W C 0.210 176.764 176.519 0.059 0.000 0.839 216 W CA -0.080 57.310 57.345 0.076 0.000 2.576 216 W CB 0.508 30.002 29.460 0.057 0.000 1.346 216 W HN -0.246 nan 8.180 nan 0.000 0.708 217 S N -0.663 115.174 115.700 0.227 0.000 2.588 217 S HA 0.547 5.021 4.470 0.007 0.000 0.275 217 S C 0.425 175.099 174.600 0.123 0.000 1.130 217 S CA -0.170 58.125 58.200 0.159 0.000 0.855 217 S CB 1.919 65.205 63.200 0.143 0.000 1.116 217 S HN -0.049 nan 8.310 nan 0.000 0.472 218 T N 1.212 115.831 114.554 0.109 0.000 2.975 218 T HA 0.201 4.555 4.350 0.007 0.000 0.261 218 T C 0.234 175.019 174.700 0.141 0.000 0.984 218 T CA 0.146 62.311 62.100 0.108 0.000 0.911 218 T CB 0.063 68.978 68.868 0.078 0.000 1.127 218 T HN 0.721 nan 8.240 nan 0.000 0.514 219 S N 1.971 117.747 115.700 0.128 0.000 2.455 219 S HA 0.298 4.773 4.470 0.007 0.000 0.278 219 S C 0.635 175.333 174.600 0.163 0.000 1.216 219 S CA -0.712 57.571 58.200 0.139 0.000 1.055 219 S CB 0.667 63.922 63.200 0.092 0.000 0.939 219 S HN 0.222 nan 8.310 nan 0.000 0.494 220 Y N 2.856 123.168 120.300 0.020 0.000 2.070 220 Y HA -0.167 4.386 4.550 0.005 0.000 0.280 220 Y C 2.461 178.329 175.900 -0.054 0.000 1.148 220 Y CA 2.220 60.267 58.100 -0.089 0.000 1.125 220 Y CB -0.444 37.810 38.460 -0.343 0.000 0.975 220 Y HN 0.751 nan 8.280 nan 0.000 0.492 221 E N 0.265 120.486 120.200 0.035 0.000 2.086 221 E HA -0.258 4.096 4.350 0.007 0.000 0.200 221 E C 2.228 178.793 176.600 -0.057 0.000 1.012 221 E CA 1.559 57.938 56.400 -0.035 0.000 0.812 221 E CB -0.585 29.131 29.700 0.027 0.000 0.743 221 E HN 0.515 nan 8.360 nan 0.000 0.453 222 A N 0.368 123.180 122.820 -0.013 0.000 2.067 222 A HA -0.088 4.236 4.320 0.007 0.000 0.217 222 A C 1.850 179.416 177.584 -0.031 0.000 1.156 222 A CA 1.126 53.156 52.037 -0.012 0.000 0.683 222 A CB -0.222 18.789 19.000 0.018 0.000 0.808 222 A HN 0.167 nan 8.150 nan 0.000 0.455 223 N N -0.001 118.669 118.700 -0.050 0.000 2.290 223 N HA -0.076 4.668 4.740 0.007 0.000 0.179 223 N C 1.866 177.298 175.510 -0.129 0.000 1.016 223 N CA 1.653 54.668 53.050 -0.058 0.000 0.871 223 N CB -0.427 38.059 38.487 -0.003 0.000 0.987 223 N HN 0.434 nan 8.380 nan 0.000 0.431 224 V N -1.463 118.296 119.914 -0.257 0.000 2.358 224 V HA -0.140 3.984 4.120 0.007 0.000 0.246 224 V C 2.033 178.050 176.094 -0.129 0.000 1.047 224 V CA 1.866 64.012 62.300 -0.257 0.000 1.035 224 V CB -1.398 30.178 31.823 -0.413 0.000 0.658 224 V HN 0.092 nan 8.190 nan 0.000 0.452 225 T N 1.097 115.587 114.554 -0.108 0.000 2.635 225 T HA -0.145 4.210 4.350 0.007 0.000 0.267 225 T C 1.888 176.567 174.700 -0.036 0.000 1.040 225 T CA 2.223 64.289 62.100 -0.057 0.000 1.156 225 T CB -0.398 68.445 68.868 -0.043 0.000 0.863 225 T HN 0.301 nan 8.240 nan 0.000 0.430 226 L N 1.082 122.283 121.223 -0.037 0.000 1.932 226 L HA -0.088 4.256 4.340 0.007 0.000 0.217 226 L C 2.714 179.580 176.870 -0.008 0.000 1.077 226 L CA 1.835 56.661 54.840 -0.023 0.000 0.765 226 L CB -1.259 40.783 42.059 -0.028 0.000 0.888 226 L HN 0.175 nan 8.230 nan 0.000 0.433 227 V N -0.903 118.999 119.914 -0.019 0.000 2.469 227 V HA -0.242 3.882 4.120 0.007 0.000 0.251 227 V C 2.555 178.721 176.094 0.120 0.000 1.064 227 V CA 1.203 63.518 62.300 0.024 0.000 1.066 227 V CB -0.535 31.288 31.823 0.001 0.000 0.667 227 V HN 0.264 nan 8.190 nan 0.000 0.461 228 V N -0.442 119.505 119.914 0.055 0.000 2.379 228 V HA -0.152 3.972 4.120 0.007 0.000 0.243 228 V C 2.557 178.677 176.094 0.044 0.000 1.035 228 V CA 2.030 64.366 62.300 0.059 0.000 1.035 228 V CB -0.114 31.717 31.823 0.014 0.000 0.673 228 V HN 0.559 nan 8.190 nan 0.000 0.457 229 S N 0.491 116.205 115.700 0.023 0.000 2.387 229 S HA -0.237 4.237 4.470 0.007 0.000 0.230 229 S C 2.078 176.694 174.600 0.026 0.000 1.035 229 S CA 2.116 60.324 58.200 0.013 0.000 1.014 229 S CB -0.453 62.748 63.200 0.002 0.000 0.836 229 S HN 0.886 nan 8.310 nan 0.000 0.466 230 T N 0.594 115.192 114.554 0.074 0.000 2.896 230 T HA 0.068 4.422 4.350 0.007 0.000 0.263 230 T C 1.732 176.424 174.700 -0.014 0.000 1.050 230 T CA 0.755 62.925 62.100 0.117 0.000 1.140 230 T CB -0.523 68.478 68.868 0.222 0.000 0.877 230 T HN 0.223 nan 8.240 nan 0.000 0.457 231 L N 1.048 122.237 121.223 -0.057 0.000 2.043 231 L HA 0.052 4.397 4.340 0.007 0.000 0.212 231 L C 2.255 178.988 176.870 -0.228 0.000 1.075 231 L CA 1.342 55.924 54.840 -0.429 0.000 0.752 231 L CB -0.834 41.171 42.059 -0.089 0.000 0.891 231 L HN 0.322 nan 8.230 nan 0.000 0.432 232 I N -0.510 120.009 120.570 -0.085 0.000 2.090 232 I HA -0.336 3.838 4.170 0.007 0.000 0.236 232 I C 2.545 178.620 176.117 -0.070 0.000 1.064 232 I CA 1.419 62.687 61.300 -0.054 0.000 1.324 232 I CB -0.632 37.348 38.000 -0.033 0.000 1.044 232 I HN 0.380 nan 8.210 nan 0.000 0.399 233 A N -0.311 122.478 122.820 -0.051 0.000 2.042 233 A HA -0.342 3.982 4.320 0.007 0.000 0.222 233 A C 2.060 179.665 177.584 0.034 0.000 1.167 233 A CA 2.404 54.419 52.037 -0.037 0.000 0.649 233 A CB -1.093 17.937 19.000 0.049 0.000 0.809 233 A HN 0.651 nan 8.150 nan 0.000 0.457 234 H N -0.637 118.353 119.070 -0.134 0.000 2.372 234 H HA 0.104 4.665 4.556 0.007 0.000 0.301 234 H C 1.704 176.938 175.328 -0.157 0.000 1.065 234 H CA 1.538 57.486 56.048 -0.167 0.000 1.364 234 H CB -0.189 29.232 29.762 -0.568 0.000 1.406 234 H HN 0.419 nan 8.280 nan 0.000 0.521 235 I N 0.497 120.985 120.570 -0.137 0.000 2.264 235 I HA -0.286 3.888 4.170 0.007 0.000 0.248 235 I C 2.696 178.747 176.117 -0.111 0.000 1.111 235 I CA 1.017 62.283 61.300 -0.057 0.000 1.382 235 I CB -0.510 37.509 38.000 0.032 0.000 1.060 235 I HN 0.434 nan 8.210 nan 0.000 0.418 236 A N 1.195 123.915 122.820 -0.167 0.000 1.841 236 A HA -0.235 4.089 4.320 0.007 0.000 0.216 236 A C 2.162 179.561 177.584 -0.308 0.000 1.199 236 A CA 1.757 53.634 52.037 -0.267 0.000 0.621 236 A CB -1.288 17.477 19.000 -0.391 0.000 0.835 236 A HN 0.331 nan 8.150 nan 0.000 0.445 237 F N 0.045 119.885 119.950 -0.183 0.000 2.091 237 F HA -0.288 4.243 4.527 0.007 0.000 0.299 237 F C 2.323 177.985 175.800 -0.229 0.000 1.103 237 F CA 1.852 59.727 58.000 -0.208 0.000 1.228 237 F CB -0.718 38.140 39.000 -0.236 0.000 0.984 237 F HN 0.371 nan 8.300 nan 0.000 0.477 238 N N 0.827 119.429 118.700 -0.163 0.000 2.060 238 N HA -0.233 4.512 4.740 0.007 0.000 0.195 238 N C 1.672 177.162 175.510 -0.033 0.000 1.028 238 N CA 1.934 54.911 53.050 -0.121 0.000 0.861 238 N CB -0.341 38.110 38.487 -0.059 0.000 1.029 238 N HN 0.257 nan 8.380 nan 0.000 0.428 239 I N -0.474 120.067 120.570 -0.049 0.000 2.163 239 I HA -0.200 3.974 4.170 0.007 0.000 0.240 239 I C 2.066 178.151 176.117 -0.052 0.000 1.081 239 I CA 0.499 61.772 61.300 -0.046 0.000 1.353 239 I CB -0.339 37.626 38.000 -0.058 0.000 1.054 239 I HN 0.226 nan 8.210 nan 0.000 0.407 240 L N 0.290 121.471 121.223 -0.070 0.000 2.230 240 L HA -0.252 4.093 4.340 0.007 0.000 0.217 240 L C 2.080 178.937 176.870 -0.022 0.000 1.090 240 L CA 1.813 56.620 54.840 -0.056 0.000 0.771 240 L CB -0.356 41.664 42.059 -0.064 0.000 0.892 240 L HN 0.037 nan 8.230 nan 0.000 0.438 241 V N -1.194 118.719 119.914 -0.003 0.000 2.521 241 V HA -0.103 4.021 4.120 0.007 0.000 0.239 241 V C 2.255 178.329 176.094 -0.034 0.000 1.053 241 V CA 1.174 63.486 62.300 0.021 0.000 1.073 241 V CB -0.055 31.814 31.823 0.076 0.000 0.746 241 V HN 0.533 nan 8.190 nan 0.000 0.476 242 E N -0.341 119.835 120.200 -0.040 0.000 2.455 242 E HA -0.219 4.136 4.350 0.007 0.000 0.202 242 E C 1.881 178.425 176.600 -0.093 0.000 1.045 242 E CA 1.464 57.820 56.400 -0.074 0.000 0.872 242 E CB 0.106 29.781 29.700 -0.041 0.000 0.792 242 E HN 0.542 nan 8.360 nan 0.000 0.542 243 T N 0.294 114.803 114.554 -0.074 0.000 2.866 243 T HA 0.017 4.372 4.350 0.007 0.000 0.250 243 T C 1.236 175.889 174.700 -0.077 0.000 1.033 243 T CA 0.394 62.452 62.100 -0.069 0.000 1.145 243 T CB 0.023 68.859 68.868 -0.053 0.000 0.866 243 T HN 0.128 nan 8.240 nan 0.000 0.434 244 N N 1.665 120.323 118.700 -0.070 0.000 2.484 244 N HA 0.195 4.939 4.740 0.007 0.000 0.245 244 N C -1.106 174.318 175.510 -0.144 0.000 1.184 244 N CA 0.139 53.156 53.050 -0.056 0.000 0.884 244 N CB 0.173 38.666 38.487 0.010 0.000 1.182 244 N HN 0.189 nan 8.380 nan 0.000 0.493 245 L N 0.898 121.980 121.223 -0.235 0.000 2.513 245 L HA 0.449 4.793 4.340 0.007 0.000 0.261 245 L C -2.360 174.278 176.870 -0.388 0.000 0.945 245 L CA -1.767 52.799 54.840 -0.455 0.000 0.848 245 L CB 2.503 44.231 42.059 -0.552 0.000 1.334 245 L HN -0.070 nan 8.230 nan 0.000 0.407 246 P HA 0.175 nan 4.420 nan 0.000 0.274 246 P C -1.015 176.123 177.300 -0.270 0.000 1.246 246 P CA -0.496 62.428 63.100 -0.294 0.000 0.795 246 P CB 0.578 32.137 31.700 -0.235 0.000 1.006 247 K N 1.230 121.530 120.400 -0.167 0.000 2.278 247 K HA 0.117 4.442 4.320 0.007 0.000 0.237 247 K C 0.599 177.104 176.600 -0.160 0.000 1.229 247 K CA 0.158 56.354 56.287 -0.151 0.000 1.155 247 K CB -1.317 31.126 32.500 -0.094 0.000 1.590 247 K HN 0.543 nan 8.250 nan 0.000 0.290 248 T N -0.854 113.540 114.554 -0.267 0.000 2.937 248 T HA 0.111 4.466 4.350 0.007 0.000 0.316 248 T C -1.455 173.056 174.700 -0.314 0.000 1.079 248 T CA -0.909 60.958 62.100 -0.388 0.000 1.131 248 T CB 0.685 68.952 68.868 -1.001 0.000 1.000 248 T HN 0.168 nan 8.240 nan 0.000 0.549 249 P HA 0.200 nan 4.420 nan 0.000 0.261 249 P C -0.395 176.938 177.300 0.056 0.000 1.268 249 P CA -0.013 63.083 63.100 -0.007 0.000 0.833 249 P CB -0.224 31.534 31.700 0.096 0.000 1.231 250 Y N -2.022 118.299 120.300 0.035 0.000 2.732 250 Y HA 0.802 5.357 4.550 0.007 0.000 0.327 250 Y C 0.034 175.969 175.900 0.058 0.000 1.162 250 Y CA -2.248 55.874 58.100 0.037 0.000 1.238 250 Y CB 0.044 38.522 38.460 0.031 0.000 1.443 250 Y HN -0.359 nan 8.280 nan 0.000 0.584 251 M N 2.182 121.945 119.600 0.272 0.000 2.227 251 M HA 0.408 4.893 4.480 0.007 0.000 0.335 251 M C -0.725 175.817 176.300 0.403 0.000 1.053 251 M CA -0.433 55.004 55.300 0.227 0.000 0.973 251 M CB 1.345 34.095 32.600 0.250 0.000 1.623 251 M HN 0.859 nan 8.290 nan 0.000 0.434 252 T N 2.236 116.987 114.554 0.329 0.000 2.828 252 T HA 0.141 4.495 4.350 0.007 0.000 0.290 252 T C 0.674 175.802 174.700 0.712 0.000 1.019 252 T CA -0.322 62.078 62.100 0.501 0.000 1.031 252 T CB 0.433 69.505 68.868 0.340 0.000 1.001 252 T HN 0.690 nan 8.240 nan 0.000 0.531 253 Y N 2.121 122.861 120.300 0.733 0.000 2.114 253 Y HA -0.131 4.423 4.550 0.008 0.000 0.284 253 Y C 2.741 178.786 175.900 0.241 0.000 1.143 253 Y CA 2.412 60.808 58.100 0.493 0.000 1.135 253 Y CB -1.240 37.605 38.460 0.642 0.000 0.980 253 Y HN 0.828 nan 8.280 nan 0.000 0.499 254 T N -2.052 112.637 114.554 0.226 0.000 2.929 254 T HA -0.054 4.301 4.350 0.007 0.000 0.271 254 T C 2.105 176.865 174.700 0.099 0.000 1.085 254 T CA 0.953 63.097 62.100 0.073 0.000 1.125 254 T CB -1.076 67.951 68.868 0.265 0.000 0.874 254 T HN 0.459 nan 8.240 nan 0.000 0.494 255 G N 0.941 109.845 108.800 0.174 0.000 2.448 255 G HA2 0.216 4.181 3.960 0.007 0.000 0.218 255 G HA3 0.216 4.181 3.960 0.007 0.000 0.218 255 G C 1.659 176.665 174.900 0.176 0.000 1.135 255 G CA 0.537 45.735 45.100 0.163 0.000 0.784 255 G HN 0.657 nan 8.290 nan 0.000 0.543 256 A N 1.768 124.661 122.820 0.121 0.000 1.823 256 A HA 0.071 4.395 4.320 0.007 0.000 0.214 256 A C 2.387 180.018 177.584 0.079 0.000 1.225 256 A CA 1.371 53.464 52.037 0.094 0.000 0.604 256 A CB -0.709 18.253 19.000 -0.064 0.000 0.878 256 A HN 0.655 nan 8.150 nan 0.000 0.450 257 I N -1.533 118.954 120.570 -0.138 0.000 2.399 257 I HA -0.227 3.948 4.170 0.007 0.000 0.254 257 I C 2.113 178.261 176.117 0.052 0.000 1.146 257 I CA 2.158 63.384 61.300 -0.123 0.000 1.412 257 I CB -0.248 37.564 38.000 -0.313 0.000 1.076 257 I HN 0.363 nan 8.210 nan 0.000 0.432 258 I N 0.043 120.685 120.570 0.119 0.000 2.439 258 I HA -0.217 3.958 4.170 0.007 0.000 0.251 258 I C 2.211 178.570 176.117 0.404 0.000 1.139 258 I CA 1.176 62.610 61.300 0.223 0.000 1.438 258 I CB -0.103 37.991 38.000 0.156 0.000 1.085 258 I HN 0.330 nan 8.210 nan 0.000 0.427 259 F N 0.057 120.170 119.950 0.271 0.000 2.270 259 F HA -0.096 4.435 4.527 0.008 0.000 0.295 259 F C 2.247 178.248 175.800 0.335 0.000 1.087 259 F CA 1.127 59.350 58.000 0.372 0.000 1.365 259 F CB -0.137 38.994 39.000 0.218 0.000 1.056 259 F HN -0.058 nan 8.300 nan 0.000 0.506 260 M N 0.486 120.297 119.600 0.351 0.000 2.082 260 M HA -0.262 4.222 4.480 0.007 0.000 0.258 260 M C 2.171 178.620 176.300 0.249 0.000 1.071 260 M CA 1.983 57.445 55.300 0.270 0.000 1.103 260 M CB -0.581 32.137 32.600 0.196 0.000 1.307 260 M HN 0.187 nan 8.290 nan 0.000 0.409 261 I N -0.358 120.303 120.570 0.152 0.000 2.300 261 I HA -0.350 3.824 4.170 0.007 0.000 0.252 261 I C 2.222 178.385 176.117 0.078 0.000 1.119 261 I CA 1.797 63.116 61.300 0.031 0.000 1.384 261 I CB -1.511 36.380 38.000 -0.182 0.000 1.062 261 I HN 0.344 nan 8.210 nan 0.000 0.426 262 Y N 0.512 120.819 120.300 0.013 0.000 2.256 262 Y HA -0.221 4.333 4.550 0.007 0.000 0.288 262 Y C 2.352 178.315 175.900 0.104 0.000 1.155 262 Y CA 1.191 59.280 58.100 -0.019 0.000 1.203 262 Y CB -0.325 38.013 38.460 -0.204 0.000 0.980 262 Y HN 0.080 nan 8.280 nan 0.000 0.530 263 L N -2.021 119.361 121.223 0.265 0.000 2.109 263 L HA -0.136 4.208 4.340 0.007 0.000 0.207 263 L C 1.940 179.019 176.870 0.348 0.000 1.086 263 L CA 1.411 56.407 54.840 0.260 0.000 0.760 263 L CB -1.346 40.821 42.059 0.180 0.000 0.910 263 L HN 0.096 nan 8.230 nan 0.000 0.437 264 F N -1.842 118.211 119.950 0.172 0.000 2.269 264 F HA -0.206 4.325 4.527 0.007 0.000 0.301 264 F C 2.191 178.100 175.800 0.183 0.000 1.082 264 F CA 0.935 59.030 58.000 0.158 0.000 1.360 264 F CB -0.902 38.205 39.000 0.178 0.000 1.041 264 F HN 0.076 nan 8.300 nan 0.000 0.512 265 Y N -2.435 118.050 120.300 0.309 0.000 2.395 265 Y HA -0.147 4.407 4.550 0.007 0.000 0.293 265 Y C 2.249 178.328 175.900 0.297 0.000 1.123 265 Y CA 0.792 59.026 58.100 0.224 0.000 1.227 265 Y CB -0.548 37.965 38.460 0.088 0.000 1.012 265 Y HN 0.015 nan 8.280 nan 0.000 0.552 266 F N 0.016 120.135 119.950 0.280 0.000 2.094 266 F HA -0.136 4.397 4.527 0.009 0.000 0.291 266 F C 2.433 178.346 175.800 0.190 0.000 1.109 266 F CA 1.467 59.585 58.000 0.196 0.000 1.221 266 F CB -0.869 38.212 39.000 0.135 0.000 1.014 266 F HN -0.115 nan 8.300 nan 0.000 0.473 267 V N -0.678 119.363 119.914 0.212 0.000 2.759 267 V HA -0.009 4.116 4.120 0.007 0.000 0.256 267 V C 2.193 178.519 176.094 0.386 0.000 1.080 267 V CA 1.356 63.744 62.300 0.147 0.000 1.101 267 V CB -1.731 30.127 31.823 0.058 0.000 0.698 267 V HN 0.335 nan 8.190 nan 0.000 0.477 268 A N 0.559 123.690 122.820 0.518 0.000 1.855 268 A HA -0.070 4.254 4.320 0.007 0.000 0.215 268 A C 2.388 180.110 177.584 0.230 0.000 1.191 268 A CA 2.066 54.398 52.037 0.493 0.000 0.613 268 A CB -1.013 18.208 19.000 0.368 0.000 0.829 268 A HN 0.425 nan 8.150 nan 0.000 0.442 269 V N 0.418 120.419 119.914 0.145 0.000 2.392 269 V HA -0.252 3.873 4.120 0.007 0.000 0.249 269 V C 2.426 178.522 176.094 0.004 0.000 1.059 269 V CA 1.753 64.087 62.300 0.056 0.000 1.051 269 V CB -0.571 31.281 31.823 0.049 0.000 0.658 269 V HN 0.507 nan 8.190 nan 0.000 0.455 270 I N -0.407 120.122 120.570 -0.069 0.000 2.202 270 I HA -0.152 4.022 4.170 0.007 0.000 0.242 270 I C 2.521 178.657 176.117 0.030 0.000 1.091 270 I CA 1.489 62.729 61.300 -0.099 0.000 1.368 270 I CB -1.058 36.837 38.000 -0.175 0.000 1.058 270 I HN 0.448 nan 8.210 nan 0.000 0.410 271 E N 1.237 121.498 120.200 0.102 0.000 2.000 271 E HA -0.199 4.155 4.350 0.007 0.000 0.199 271 E C 2.250 178.929 176.600 0.131 0.000 1.011 271 E CA 2.715 59.177 56.400 0.103 0.000 0.836 271 E CB -0.347 29.416 29.700 0.106 0.000 0.778 271 E HN 0.272 nan 8.360 nan 0.000 0.462 272 V N 0.034 120.057 119.914 0.181 0.000 2.311 272 V HA -0.329 3.795 4.120 0.007 0.000 0.256 272 V C 2.438 178.715 176.094 0.305 0.000 1.077 272 V CA 2.795 65.226 62.300 0.219 0.000 1.067 272 V CB -1.802 30.119 31.823 0.163 0.000 0.659 272 V HN 0.188 nan 8.190 nan 0.000 0.451 273 T N -0.273 114.444 114.554 0.272 0.000 2.737 273 T HA -0.104 4.251 4.350 0.007 0.000 0.265 273 T C 1.962 176.756 174.700 0.156 0.000 1.038 273 T CA 1.753 64.017 62.100 0.273 0.000 1.144 273 T CB -0.233 68.739 68.868 0.174 0.000 0.866 273 T HN 0.341 nan 8.240 nan 0.000 0.434 274 V N 1.495 121.480 119.914 0.118 0.000 2.307 274 V HA -0.096 4.028 4.120 0.007 0.000 0.245 274 V C 2.309 178.461 176.094 0.097 0.000 1.045 274 V CA 1.454 63.814 62.300 0.100 0.000 1.024 274 V CB -0.494 31.364 31.823 0.059 0.000 0.651 274 V HN 0.511 nan 8.190 nan 0.000 0.449 275 Q N -1.223 118.631 119.800 0.090 0.000 2.536 275 Q HA -0.217 4.127 4.340 0.007 0.000 0.207 275 Q C 1.208 177.277 176.000 0.114 0.000 0.940 275 Q CA 1.222 57.068 55.803 0.072 0.000 1.020 275 Q CB -0.159 28.620 28.738 0.069 0.000 1.019 275 Q HN 0.889 nan 8.270 nan 0.000 0.554 276 H N -2.160 116.889 119.070 -0.033 0.000 2.192 276 H HA 0.007 4.565 4.556 0.004 0.000 0.176 276 H C -0.111 175.169 175.328 -0.079 0.000 0.901 276 H CA -0.161 55.815 56.048 -0.121 0.000 0.923 276 H CB -0.039 29.509 29.762 -0.358 0.000 1.057 276 H HN 0.276 nan 8.280 nan 0.000 0.394 277 Y N 1.356 121.609 120.300 -0.077 0.000 2.550 277 Y HA 0.271 4.825 4.550 0.007 0.000 0.351 277 Y C 0.220 176.063 175.900 -0.094 0.000 1.160 277 Y CA 0.514 58.554 58.100 -0.100 0.000 1.337 277 Y CB -0.127 38.309 38.460 -0.040 0.000 1.196 277 Y HN 0.356 nan 8.280 nan 0.000 0.498 278 L N 0.070 121.208 121.223 -0.142 0.000 4.269 278 L HA 0.198 4.542 4.340 0.007 0.000 0.423 278 L C 0.388 177.176 176.870 -0.136 0.000 1.158 278 L CA 0.131 54.891 54.840 -0.133 0.000 1.472 278 L CB 0.088 42.124 42.059 -0.038 0.000 1.521 278 L HN 0.045 nan 8.230 nan 0.000 0.603 279 K N -1.031 119.255 120.400 -0.190 0.000 2.554 279 K HA 0.194 4.518 4.320 0.007 0.000 0.211 279 K C 1.121 177.575 176.600 -0.243 0.000 1.226 279 K CA 0.989 57.169 56.287 -0.177 0.000 1.025 279 K CB 1.023 33.449 32.500 -0.125 0.000 1.021 279 K HN 0.223 nan 8.250 nan 0.000 0.600 280 V N -1.469 118.246 119.914 -0.331 0.000 3.263 280 V HA 0.249 4.373 4.120 0.007 0.000 0.248 280 V C 0.333 176.265 176.094 -0.269 0.000 1.145 280 V CA -0.063 62.050 62.300 -0.312 0.000 1.107 280 V CB 0.170 31.768 31.823 -0.376 0.000 0.797 280 V HN -0.011 nan 8.190 nan 0.000 0.467 281 E N 2.028 122.033 120.200 -0.324 0.000 2.290 281 E HA 0.274 4.628 4.350 0.007 0.000 0.277 281 E C 0.273 176.757 176.600 -0.192 0.000 1.035 281 E CA 0.108 56.338 56.400 -0.284 0.000 0.873 281 E CB 1.446 30.935 29.700 -0.351 0.000 1.029 281 E HN 0.386 nan 8.360 nan 0.000 0.419 282 S N 2.969 118.581 115.700 -0.147 0.000 3.361 282 S HA -0.077 4.398 4.470 0.007 0.000 0.246 282 S C 0.828 175.370 174.600 -0.097 0.000 1.237 282 S CA 0.326 58.459 58.200 -0.111 0.000 1.240 282 S CB -0.373 62.775 63.200 -0.087 0.000 1.154 282 S HN 0.375 nan 8.310 nan 0.000 0.461 283 Q N 0.986 120.721 119.800 -0.109 0.000 2.465 283 Q HA 0.189 4.534 4.340 0.007 0.000 0.361 283 Q C -2.042 173.910 176.000 -0.081 0.000 0.957 283 Q CA -1.959 53.791 55.803 -0.088 0.000 1.065 283 Q CB 0.266 28.949 28.738 -0.091 0.000 1.274 283 Q HN 0.233 nan 8.270 nan 0.000 0.421 284 P HA -0.107 nan 4.420 nan 0.000 0.228 284 P C 0.863 178.128 177.300 -0.059 0.000 1.151 284 P CA 1.012 64.072 63.100 -0.066 0.000 0.770 284 P CB 0.156 31.821 31.700 -0.059 0.000 0.786 285 A N 0.222 123.008 122.820 -0.057 0.000 1.881 285 A HA -0.299 4.025 4.320 0.007 0.000 0.219 285 A C 2.405 179.956 177.584 -0.056 0.000 1.215 285 A CA 2.371 54.376 52.037 -0.052 0.000 0.648 285 A CB -1.096 17.875 19.000 -0.048 0.000 0.832 285 A HN 0.064 nan 8.150 nan 0.000 0.455 286 R N -0.843 119.622 120.500 -0.058 0.000 2.062 286 R HA 0.188 4.532 4.340 0.007 0.000 0.226 286 R C 2.329 178.589 176.300 -0.065 0.000 1.125 286 R CA 1.459 57.524 56.100 -0.058 0.000 0.966 286 R CB -0.840 29.429 30.300 -0.051 0.000 0.861 286 R HN 0.465 nan 8.270 nan 0.000 0.433 287 A N 0.786 123.568 122.820 -0.062 0.000 1.885 287 A HA -0.248 4.077 4.320 0.007 0.000 0.215 287 A C 2.269 179.805 177.584 -0.079 0.000 1.255 287 A CA 2.469 54.469 52.037 -0.061 0.000 0.692 287 A CB -1.635 17.334 19.000 -0.051 0.000 0.842 287 A HN 0.470 nan 8.150 nan 0.000 0.465 288 A N -1.425 121.350 122.820 -0.075 0.000 2.204 288 A HA -0.108 4.216 4.320 0.007 0.000 0.220 288 A C 2.312 179.825 177.584 -0.118 0.000 1.165 288 A CA 2.349 54.331 52.037 -0.093 0.000 0.671 288 A CB -0.828 18.128 19.000 -0.073 0.000 0.792 288 A HN 0.655 nan 8.150 nan 0.000 0.473 289 S N -0.685 114.951 115.700 -0.106 0.000 2.348 289 S HA -0.031 4.443 4.470 0.007 0.000 0.219 289 S C 1.882 176.395 174.600 -0.146 0.000 1.033 289 S CA 0.916 59.049 58.200 -0.113 0.000 0.974 289 S CB -0.377 62.771 63.200 -0.086 0.000 0.868 289 S HN 0.515 nan 8.310 nan 0.000 0.459 290 I N 1.385 121.871 120.570 -0.141 0.000 2.039 290 I HA -0.229 3.945 4.170 0.007 0.000 0.233 290 I C 2.493 178.441 176.117 -0.282 0.000 1.040 290 I CA 1.843 63.037 61.300 -0.176 0.000 1.308 290 I CB -1.484 36.436 38.000 -0.133 0.000 1.035 290 I HN 0.331 nan 8.210 nan 0.000 0.392 291 T N 0.588 114.974 114.554 -0.279 0.000 2.668 291 T HA -0.310 4.045 4.350 0.007 0.000 0.265 291 T C 2.039 176.432 174.700 -0.511 0.000 1.041 291 T CA 1.694 63.563 62.100 -0.385 0.000 1.160 291 T CB -0.414 68.318 68.868 -0.227 0.000 0.857 291 T HN 0.197 nan 8.240 nan 0.000 0.455 292 R N 0.896 121.165 120.500 -0.386 0.000 2.092 292 R HA 0.145 4.489 4.340 0.007 0.000 0.231 292 R C 2.609 178.673 176.300 -0.394 0.000 1.119 292 R CA 1.528 57.391 56.100 -0.396 0.000 0.970 292 R CB -1.000 29.146 30.300 -0.257 0.000 0.864 292 R HN 0.501 nan 8.270 nan 0.000 0.440 293 A N -0.052 122.564 122.820 -0.340 0.000 1.854 293 A HA -0.096 4.228 4.320 0.007 0.000 0.214 293 A C 2.292 179.660 177.584 -0.360 0.000 1.192 293 A CA 1.656 53.526 52.037 -0.278 0.000 0.611 293 A CB -0.717 18.160 19.000 -0.204 0.000 0.832 293 A HN 0.337 nan 8.150 nan 0.000 0.442 294 S N 0.120 115.491 115.700 -0.549 0.000 2.407 294 S HA -0.335 4.140 4.470 0.007 0.000 0.244 294 S C 1.908 176.050 174.600 -0.763 0.000 1.077 294 S CA 2.073 59.730 58.200 -0.905 0.000 1.159 294 S CB -0.563 61.487 63.200 -1.917 0.000 1.045 294 S HN 0.641 nan 8.310 nan 0.000 0.438 295 R N 0.072 120.104 120.500 -0.781 0.000 2.294 295 R HA -0.116 4.229 4.340 0.007 0.000 0.250 295 R C 1.581 177.780 176.300 -0.168 0.000 1.181 295 R CA 1.171 56.967 56.100 -0.506 0.000 1.016 295 R CB -0.353 29.408 30.300 -0.899 0.000 0.869 295 R HN 0.400 nan 8.270 nan 0.000 0.476 296 I N -1.224 119.232 120.570 -0.191 0.000 3.443 296 I HA 0.074 4.248 4.170 0.007 0.000 0.277 296 I C 2.304 178.390 176.117 -0.053 0.000 1.169 296 I CA 0.611 61.863 61.300 -0.081 0.000 1.419 296 I CB -1.141 36.815 38.000 -0.073 0.000 1.331 296 I HN 0.032 nan 8.210 nan 0.000 0.458 297 A N 1.259 124.040 122.820 -0.064 0.000 1.858 297 A HA -0.202 4.122 4.320 0.007 0.000 0.216 297 A C 2.267 179.893 177.584 0.070 0.000 1.190 297 A CA 1.500 53.540 52.037 0.006 0.000 0.617 297 A CB -1.142 17.863 19.000 0.009 0.000 0.827 297 A HN 0.263 nan 8.150 nan 0.000 0.443 298 F N 0.216 120.019 119.950 -0.247 0.000 2.011 298 F HA -0.171 4.361 4.527 0.009 0.000 0.296 298 F C -0.035 175.643 175.800 -0.203 0.000 1.144 298 F CA 2.136 59.966 58.000 -0.284 0.000 1.185 298 F CB -1.428 37.242 39.000 -0.550 0.000 0.961 298 F HN 0.167 nan 8.300 nan 0.000 0.485 299 P HA -0.177 nan 4.420 nan 0.000 0.216 299 P C 1.754 179.175 177.300 0.201 0.000 1.154 299 P CA 1.566 64.690 63.100 0.040 0.000 0.865 299 P CB -0.086 31.605 31.700 -0.015 0.000 0.789 300 V N -0.685 119.303 119.914 0.123 0.000 2.270 300 V HA -0.186 3.939 4.120 0.007 0.000 0.245 300 V C 2.460 178.652 176.094 0.163 0.000 1.043 300 V CA 1.692 64.064 62.300 0.120 0.000 1.014 300 V CB -1.190 30.668 31.823 0.058 0.000 0.645 300 V HN -0.058 nan 8.190 nan 0.000 0.447 301 V N -0.388 119.626 119.914 0.167 0.000 2.324 301 V HA -0.307 3.817 4.120 0.007 0.000 0.250 301 V C 2.137 178.467 176.094 0.393 0.000 1.060 301 V CA 2.478 64.897 62.300 0.199 0.000 1.042 301 V CB -0.857 31.015 31.823 0.081 0.000 0.650 301 V HN 0.518 nan 8.190 nan 0.000 0.450 302 F N 0.458 120.662 119.950 0.424 0.000 2.000 302 F HA -0.251 4.281 4.527 0.008 0.000 0.296 302 F C 2.242 178.136 175.800 0.157 0.000 1.159 302 F CA 2.149 60.329 58.000 0.300 0.000 1.183 302 F CB -0.686 38.485 39.000 0.285 0.000 0.959 302 F HN 0.049 nan 8.300 nan 0.000 0.490 303 L N -0.466 120.915 121.223 0.263 0.000 2.197 303 L HA -0.243 4.102 4.340 0.007 0.000 0.215 303 L C 2.098 178.975 176.870 0.013 0.000 1.095 303 L CA 1.126 56.020 54.840 0.090 0.000 0.764 303 L CB -0.386 41.770 42.059 0.160 0.000 0.897 303 L HN 0.369 nan 8.230 nan 0.000 0.436 304 L N -0.738 120.519 121.223 0.056 0.000 2.034 304 L HA -0.018 4.326 4.340 0.007 0.000 0.203 304 L C 2.655 179.532 176.870 0.011 0.000 1.074 304 L CA 1.791 56.652 54.840 0.036 0.000 0.748 304 L CB -0.696 41.399 42.059 0.060 0.000 0.905 304 L HN 0.223 nan 8.230 nan 0.000 0.439 305 A N -0.497 122.341 122.820 0.030 0.000 1.948 305 A HA -0.296 4.029 4.320 0.007 0.000 0.220 305 A C 2.066 179.602 177.584 -0.081 0.000 1.177 305 A CA 2.377 54.423 52.037 0.016 0.000 0.636 305 A CB -0.985 18.075 19.000 0.100 0.000 0.815 305 A HN 0.593 nan 8.150 nan 0.000 0.449 306 N N -0.301 118.267 118.700 -0.220 0.000 2.106 306 N HA -0.058 4.686 4.740 0.007 0.000 0.188 306 N C 1.543 177.007 175.510 -0.077 0.000 1.029 306 N CA 1.542 54.454 53.050 -0.230 0.000 0.848 306 N CB -0.342 37.919 38.487 -0.377 0.000 1.007 306 N HN 0.547 nan 8.380 nan 0.000 0.423 307 I N 0.578 121.120 120.570 -0.047 0.000 2.127 307 I HA -0.269 3.905 4.170 0.007 0.000 0.241 307 I C 1.628 177.794 176.117 0.081 0.000 1.075 307 I CA 0.734 62.040 61.300 0.009 0.000 1.334 307 I CB -0.277 37.719 38.000 -0.007 0.000 1.040 307 I HN 0.149 nan 8.210 nan 0.000 0.405 308 I N 0.045 120.655 120.570 0.066 0.000 2.118 308 I HA -0.310 3.865 4.170 0.007 0.000 0.241 308 I C 2.549 178.783 176.117 0.195 0.000 1.070 308 I CA 1.719 63.095 61.300 0.128 0.000 1.327 308 I CB -1.391 36.663 38.000 0.090 0.000 1.034 308 I HN 0.230 nan 8.210 nan 0.000 0.405 309 L N 1.106 122.394 121.223 0.109 0.000 1.955 309 L HA -0.157 4.187 4.340 0.007 0.000 0.213 309 L C 2.721 179.688 176.870 0.161 0.000 1.072 309 L CA 2.383 57.274 54.840 0.085 0.000 0.755 309 L CB -1.279 40.750 42.059 -0.050 0.000 0.888 309 L HN 0.273 nan 8.230 nan 0.000 0.432 310 A N -0.880 122.037 122.820 0.162 0.000 1.896 310 A HA -0.376 3.949 4.320 0.007 0.000 0.220 310 A C 2.339 180.059 177.584 0.227 0.000 1.206 310 A CA 2.509 54.639 52.037 0.154 0.000 0.647 310 A CB -1.478 17.510 19.000 -0.020 0.000 0.828 310 A HN 0.547 nan 8.150 nan 0.000 0.455 311 F N -0.013 120.003 119.950 0.110 0.000 2.126 311 F HA -0.170 4.362 4.527 0.007 0.000 0.299 311 F C 1.771 177.731 175.800 0.267 0.000 1.096 311 F CA 1.865 59.953 58.000 0.148 0.000 1.255 311 F CB -0.353 38.702 39.000 0.092 0.000 0.997 311 F HN 0.197 nan 8.300 nan 0.000 0.479 312 L N -0.852 120.514 121.223 0.238 0.000 2.353 312 L HA -0.137 4.208 4.340 0.007 0.000 0.220 312 L C 1.470 178.599 176.870 0.431 0.000 1.133 312 L CA 1.623 56.606 54.840 0.239 0.000 0.798 312 L CB -1.048 41.238 42.059 0.379 0.000 0.922 312 L HN 0.151 nan 8.230 nan 0.000 0.445 313 F N -2.630 117.421 119.950 0.168 0.000 2.390 313 F HA 0.119 4.651 4.527 0.008 0.000 0.281 313 F C 1.925 177.731 175.800 0.011 0.000 1.016 313 F CA 0.644 58.742 58.000 0.164 0.000 1.286 313 F CB -0.723 38.478 39.000 0.334 0.000 1.134 313 F HN -0.096 nan 8.300 nan 0.000 0.597 314 F N -0.057 119.918 119.950 0.041 0.000 2.188 314 F HA 0.220 4.751 4.527 0.007 0.000 0.289 314 F C 2.603 178.338 175.800 -0.109 0.000 1.082 314 F CA 0.965 58.919 58.000 -0.078 0.000 1.282 314 F CB -1.542 37.372 39.000 -0.144 0.000 1.060 314 F HN -0.056 nan 8.300 nan 0.000 0.493 315 G N -1.176 107.666 108.800 0.069 0.000 2.708 315 G HA2 -0.062 3.903 3.960 0.007 0.000 0.210 315 G HA3 -0.062 3.903 3.960 0.007 0.000 0.210 315 G C -0.005 174.744 174.900 -0.251 0.000 1.141 315 G CA 0.460 45.507 45.100 -0.087 0.000 0.788 315 G HN 0.229 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.723 119.950 -0.379 0.000 2.286 316 F HA 0.000 4.531 4.527 0.007 0.000 0.279 316 F CA 0.000 57.821 58.000 -0.299 0.000 1.383 316 F CB 0.000 38.775 39.000 -0.375 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574