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 1nbi_1_B DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHKNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.294 177.300 -0.010 0.000 1.155 18 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 18 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 19 D N 0.882 121.270 120.400 -0.020 0.000 2.346 19 D HA 0.021 4.667 4.640 0.010 0.000 0.267 19 D C 0.886 177.203 176.300 0.029 0.000 1.320 19 D CA 0.287 54.282 54.000 -0.008 0.000 0.951 19 D CB 0.642 41.423 40.800 -0.031 0.000 1.079 19 D HN 0.264 nan 8.370 nan 0.000 0.509 20 Q N 2.604 122.444 119.800 0.067 0.000 2.439 20 Q HA -0.188 4.158 4.340 0.010 0.000 0.211 20 Q C 0.342 176.242 176.000 -0.166 0.000 0.978 20 Q CA 0.910 56.704 55.803 -0.015 0.000 0.897 20 Q CB -0.053 28.680 28.738 -0.007 0.000 0.956 20 Q HN 0.655 nan 8.270 nan 0.000 0.483 21 Y N -0.619 119.604 120.300 -0.128 0.000 2.524 21 Y HA 0.328 4.884 4.550 0.010 0.000 0.266 21 Y C 1.838 177.664 175.900 -0.123 0.000 1.180 21 Y CA -0.191 57.806 58.100 -0.171 0.000 1.244 21 Y CB -0.036 38.263 38.460 -0.269 0.000 1.125 21 Y HN 0.107 nan 8.280 nan 0.000 0.524 22 A N 0.601 123.425 122.820 0.006 0.000 1.883 22 A HA -0.230 4.095 4.320 0.010 0.000 0.217 22 A C 1.816 179.394 177.584 -0.011 0.000 1.186 22 A CA 2.110 54.143 52.037 -0.007 0.000 0.624 22 A CB -0.587 18.405 19.000 -0.013 0.000 0.822 22 A HN 0.479 nan 8.150 nan 0.000 0.444 23 D N -0.710 119.678 120.400 -0.021 0.000 2.338 23 D HA 0.179 4.824 4.640 0.010 0.000 0.239 23 D C 1.192 177.488 176.300 -0.006 0.000 1.095 23 D CA 0.690 54.684 54.000 -0.009 0.000 0.888 23 D CB -1.334 39.466 40.800 -0.001 0.000 0.899 23 D HN 0.597 nan 8.370 nan 0.000 0.525 24 G N 0.574 109.368 108.800 -0.010 0.000 2.429 24 G HA2 -0.391 3.575 3.960 0.010 0.000 0.314 24 G HA3 -0.391 3.575 3.960 0.010 0.000 0.314 24 G C 1.026 175.927 174.900 0.002 0.000 0.957 24 G CA 0.839 45.947 45.100 0.014 0.000 0.806 24 G HN 0.390 nan 8.290 nan 0.000 0.511 25 E N -0.486 119.690 120.200 -0.040 0.000 2.122 25 E HA 0.088 4.444 4.350 0.010 0.000 0.190 25 E C 2.866 179.371 176.600 -0.159 0.000 0.977 25 E CA 0.991 57.383 56.400 -0.014 0.000 0.820 25 E CB -0.375 29.365 29.700 0.068 0.000 0.770 25 E HN 0.589 nan 8.360 nan 0.000 0.462 26 A N 1.556 124.107 122.820 -0.448 0.000 1.858 26 A HA -0.094 4.231 4.320 0.010 0.000 0.216 26 A C 2.413 179.817 177.584 -0.299 0.000 1.190 26 A CA 2.059 53.504 52.037 -0.987 0.000 0.617 26 A CB -0.729 17.550 19.000 -1.201 0.000 0.827 26 A HN 0.254 nan 8.150 nan 0.000 0.443 27 A N -0.674 122.040 122.820 -0.176 0.000 2.076 27 A HA -0.192 4.134 4.320 0.010 0.000 0.220 27 A C 2.204 179.685 177.584 -0.172 0.000 1.160 27 A CA 1.775 53.742 52.037 -0.116 0.000 0.653 27 A CB -0.510 18.486 19.000 -0.006 0.000 0.801 27 A HN 0.568 nan 8.150 nan 0.000 0.455 28 R N -0.257 120.211 120.500 -0.054 0.000 2.073 28 R HA -0.086 4.259 4.340 0.010 0.000 0.229 28 R C 1.718 178.021 176.300 0.006 0.000 1.120 28 R CA 1.865 57.968 56.100 0.004 0.000 0.967 28 R CB -0.169 30.176 30.300 0.076 0.000 0.862 28 R HN 0.526 nan 8.270 nan 0.000 0.436 29 V N -3.274 116.667 119.914 0.045 0.000 3.621 29 V HA 0.031 4.156 4.120 0.010 0.000 0.285 29 V C 1.804 177.999 176.094 0.168 0.000 1.346 29 V CA -0.217 62.151 62.300 0.113 0.000 1.104 29 V CB -0.614 31.315 31.823 0.177 0.000 0.913 29 V HN 0.380 nan 8.190 nan 0.000 0.432 30 W N 2.509 123.773 121.300 -0.060 0.000 2.290 30 W HA -0.293 4.374 4.660 0.012 0.000 0.311 30 W C 2.555 179.144 176.519 0.116 0.000 1.238 30 W CA 3.011 60.400 57.345 0.074 0.000 1.255 30 W CB -0.073 29.383 29.460 -0.007 0.000 1.145 30 W HN 0.558 nan 8.180 nan 0.000 0.506 31 Q N -0.504 119.406 119.800 0.184 0.000 2.112 31 Q HA -0.228 4.118 4.340 0.010 0.000 0.206 31 Q C 2.007 178.055 176.000 0.079 0.000 0.987 31 Q CA 1.412 57.283 55.803 0.114 0.000 0.858 31 Q CB -1.388 27.398 28.738 0.078 0.000 0.905 31 Q HN 0.295 nan 8.270 nan 0.000 0.420 32 L N -0.379 120.901 121.223 0.095 0.000 2.127 32 L HA -0.020 4.326 4.340 0.010 0.000 0.203 32 L C 2.481 179.405 176.870 0.091 0.000 1.080 32 L CA 1.319 56.215 54.840 0.094 0.000 0.768 32 L CB -1.377 40.756 42.059 0.123 0.000 0.924 32 L HN 0.226 nan 8.230 nan 0.000 0.444 33 Y N 0.029 120.287 120.300 -0.070 0.000 2.165 33 Y HA -0.291 4.264 4.550 0.009 0.000 0.286 33 Y C 2.524 178.325 175.900 -0.164 0.000 1.155 33 Y CA 1.549 59.547 58.100 -0.170 0.000 1.164 33 Y CB -0.030 38.168 38.460 -0.437 0.000 0.978 33 Y HN 0.077 nan 8.280 nan 0.000 0.513 34 I N -0.083 120.295 120.570 -0.321 0.000 2.286 34 I HA -0.191 3.985 4.170 0.010 0.000 0.248 34 I C 1.681 177.719 176.117 -0.132 0.000 1.115 34 I CA 1.364 62.522 61.300 -0.237 0.000 1.392 34 I CB -0.902 37.042 38.000 -0.094 0.000 1.065 34 I HN 0.627 nan 8.210 nan 0.000 0.418 35 G N 0.628 109.390 108.800 -0.064 0.000 2.513 35 G HA2 -0.275 3.691 3.960 0.010 0.000 0.227 35 G HA3 -0.275 3.691 3.960 0.010 0.000 0.227 35 G C -0.532 174.362 174.900 -0.009 0.000 1.176 35 G CA -0.025 45.059 45.100 -0.026 0.000 0.967 35 G HN 0.311 nan 8.290 nan 0.000 0.587 36 D N 0.919 121.312 120.400 -0.011 0.000 2.317 36 D HA 0.543 5.188 4.640 0.010 0.000 0.252 36 D C 1.954 178.246 176.300 -0.014 0.000 1.174 36 D CA 0.947 54.943 54.000 -0.007 0.000 0.866 36 D CB 1.072 41.866 40.800 -0.011 0.000 1.127 36 D HN 0.633 nan 8.370 nan 0.000 0.467 37 T N 2.043 116.597 114.554 -0.001 0.000 2.812 37 T HA -0.106 4.249 4.350 0.010 0.000 0.264 37 T C 1.828 176.510 174.700 -0.031 0.000 1.042 37 T CA 0.501 62.600 62.100 -0.001 0.000 1.140 37 T CB -0.086 68.797 68.868 0.026 0.000 0.870 37 T HN 0.239 nan 8.240 nan 0.000 0.445 38 R N 1.572 122.056 120.500 -0.028 0.000 2.139 38 R HA 0.008 4.353 4.340 0.010 0.000 0.243 38 R C 2.862 179.120 176.300 -0.069 0.000 1.145 38 R CA 1.452 57.524 56.100 -0.045 0.000 0.976 38 R CB -0.974 29.309 30.300 -0.029 0.000 0.866 38 R HN 0.545 nan 8.270 nan 0.000 0.449 39 S N 0.145 115.810 115.700 -0.059 0.000 2.371 39 S HA -0.090 4.386 4.470 0.010 0.000 0.221 39 S C 2.032 176.576 174.600 -0.092 0.000 1.036 39 S CA 0.755 58.914 58.200 -0.069 0.000 0.965 39 S CB -0.067 63.106 63.200 -0.046 0.000 0.845 39 S HN 0.347 nan 8.310 nan 0.000 0.475 40 R N 0.370 120.826 120.500 -0.072 0.000 2.083 40 R HA -0.047 4.298 4.340 0.010 0.000 0.237 40 R C 2.237 178.452 176.300 -0.142 0.000 1.137 40 R CA 2.417 58.483 56.100 -0.056 0.000 0.951 40 R CB -1.454 28.835 30.300 -0.019 0.000 0.851 40 R HN 0.351 nan 8.270 nan 0.000 0.434 41 T N -0.397 114.035 114.554 -0.202 0.000 2.951 41 T HA 0.083 4.439 4.350 0.010 0.000 0.268 41 T C 1.697 176.096 174.700 -0.501 0.000 1.073 41 T CA 1.003 62.852 62.100 -0.419 0.000 1.134 41 T CB -0.317 68.419 68.868 -0.220 0.000 0.884 41 T HN 0.519 nan 8.240 nan 0.000 0.479 42 A N 0.921 123.564 122.820 -0.296 0.000 1.892 42 A HA -0.049 4.277 4.320 0.010 0.000 0.218 42 A C 1.167 178.578 177.584 -0.288 0.000 1.188 42 A CA 1.182 53.080 52.037 -0.232 0.000 0.631 42 A CB -0.396 18.520 19.000 -0.140 0.000 0.822 42 A HN 0.527 nan 8.150 nan 0.000 0.447 43 E N -1.749 118.271 120.200 -0.300 0.000 2.404 43 E HA 0.285 4.641 4.350 0.010 0.000 0.261 43 E C 0.428 176.706 176.600 -0.537 0.000 1.074 43 E CA 0.485 56.732 56.400 -0.254 0.000 0.917 43 E CB -0.019 29.626 29.700 -0.092 0.000 0.965 43 E HN 0.654 nan 8.360 nan 0.000 0.433 44 Y N 0.423 120.433 120.300 -0.483 0.000 4.860 44 Y HA -0.439 4.117 4.550 0.010 0.000 0.229 44 Y C 1.120 176.857 175.900 -0.271 0.000 0.996 44 Y CA 1.848 59.510 58.100 -0.729 0.000 1.957 44 Y CB -1.343 35.924 38.460 -1.989 0.000 1.564 44 Y HN 0.561 nan 8.280 nan 0.000 0.553 45 K N 1.298 121.409 120.400 -0.482 0.000 2.062 45 K HA 0.083 4.409 4.320 0.010 0.000 0.205 45 K C 2.279 178.833 176.600 -0.076 0.000 1.051 45 K CA 1.180 57.287 56.287 -0.301 0.000 0.941 45 K CB -0.305 32.001 32.500 -0.324 0.000 0.719 45 K HN 0.600 nan 8.250 nan 0.000 0.440 46 A N 0.378 123.171 122.820 -0.045 0.000 1.930 46 A HA -0.167 4.159 4.320 0.010 0.000 0.217 46 A C 1.914 179.550 177.584 0.086 0.000 1.175 46 A CA 1.171 53.217 52.037 0.015 0.000 0.627 46 A CB -0.868 18.139 19.000 0.012 0.000 0.815 46 A HN 0.697 nan 8.150 nan 0.000 0.443 47 W N 0.134 121.392 121.300 -0.070 0.000 2.407 47 W HA -0.076 4.590 4.660 0.008 0.000 0.305 47 W C 1.625 178.153 176.519 0.015 0.000 1.196 47 W CA 1.465 58.800 57.345 -0.016 0.000 1.311 47 W CB -0.233 29.218 29.460 -0.015 0.000 1.135 47 W HN 0.257 nan 8.180 nan 0.000 0.514 48 L N 0.855 122.233 121.223 0.258 0.000 1.976 48 L HA -0.167 4.178 4.340 0.010 0.000 0.209 48 L C 2.303 179.055 176.870 -0.197 0.000 1.071 48 L CA 1.898 56.685 54.840 -0.088 0.000 0.746 48 L CB -1.563 40.659 42.059 0.272 0.000 0.890 48 L HN 0.056 nan 8.230 nan 0.000 0.432 49 L N 0.053 121.236 121.223 -0.066 0.000 2.081 49 L HA -0.137 4.208 4.340 0.010 0.000 0.212 49 L C 2.440 179.321 176.870 0.019 0.000 1.080 49 L CA 1.952 56.797 54.840 0.008 0.000 0.754 49 L CB -1.852 40.236 42.059 0.048 0.000 0.893 49 L HN 0.432 nan 8.230 nan 0.000 0.433 50 G N -0.972 107.786 108.800 -0.070 0.000 2.464 50 G HA2 -0.250 3.716 3.960 0.010 0.000 0.214 50 G HA3 -0.250 3.716 3.960 0.010 0.000 0.214 50 G C 1.617 176.443 174.900 -0.123 0.000 1.218 50 G CA 0.725 45.778 45.100 -0.079 0.000 0.794 50 G HN 0.360 nan 8.290 nan 0.000 0.542 51 L N 0.587 121.610 121.223 -0.333 0.000 2.043 51 L HA -0.036 4.310 4.340 0.010 0.000 0.212 51 L C 2.676 179.479 176.870 -0.112 0.000 1.075 51 L CA 1.596 56.248 54.840 -0.313 0.000 0.752 51 L CB -0.448 41.132 42.059 -0.798 0.000 0.891 51 L HN 0.226 nan 8.230 nan 0.000 0.432 52 L N -0.963 120.180 121.223 -0.132 0.000 2.083 52 L HA -0.195 4.150 4.340 0.010 0.000 0.209 52 L C 2.777 179.741 176.870 0.157 0.000 1.083 52 L CA 1.479 56.334 54.840 0.024 0.000 0.752 52 L CB -0.362 41.732 42.059 0.058 0.000 0.899 52 L HN 0.239 nan 8.230 nan 0.000 0.433 53 R N -0.793 119.789 120.500 0.137 0.000 2.100 53 R HA -0.117 4.228 4.340 0.010 0.000 0.220 53 R C 2.236 178.570 176.300 0.056 0.000 1.091 53 R CA 0.629 56.786 56.100 0.095 0.000 0.986 53 R CB -0.157 30.178 30.300 0.059 0.000 0.888 53 R HN 0.312 nan 8.270 nan 0.000 0.444 54 Q N 0.003 119.835 119.800 0.052 0.000 2.368 54 Q HA -0.193 4.152 4.340 0.010 0.000 0.210 54 Q C 0.321 176.253 176.000 -0.113 0.000 0.982 54 Q CA 1.554 57.348 55.803 -0.016 0.000 0.884 54 Q CB 0.143 28.875 28.738 -0.010 0.000 0.933 54 Q HN 0.496 nan 8.270 nan 0.000 0.460 55 H N -1.917 117.136 119.070 -0.029 0.000 2.893 55 H HA 0.305 4.867 4.556 0.010 0.000 0.270 55 H C 0.190 175.522 175.328 0.007 0.000 1.095 55 H CA 0.388 56.426 56.048 -0.017 0.000 1.186 55 H CB 1.201 30.946 29.762 -0.029 0.000 1.562 55 H HN 0.309 nan 8.280 nan 0.000 0.536 56 G N 1.444 110.309 108.800 0.107 0.000 2.363 56 G HA2 -0.278 3.688 3.960 0.010 0.000 0.286 56 G HA3 -0.278 3.688 3.960 0.010 0.000 0.286 56 G C -0.251 174.728 174.900 0.131 0.000 0.975 56 G CA 0.363 45.517 45.100 0.091 0.000 1.309 56 G HN 0.448 nan 8.290 nan 0.000 0.491 57 C N 2.424 121.809 119.300 0.143 0.000 2.351 57 C HA 0.774 5.240 4.460 0.010 0.000 0.326 57 C C 1.223 176.315 174.990 0.169 0.000 1.272 57 C CA -0.277 58.804 59.018 0.105 0.000 1.650 57 C CB 1.105 28.906 27.740 0.103 0.000 2.257 57 C HN 0.769 nan 8.230 nan 0.000 0.505 58 H N 0.007 119.146 119.070 0.115 0.000 2.657 58 H HA 0.224 4.786 4.556 0.010 0.000 0.262 58 H C 0.334 175.778 175.328 0.194 0.000 0.965 58 H CA -0.188 55.915 56.048 0.092 0.000 1.184 58 H CB -0.015 29.742 29.762 -0.008 0.000 1.443 58 H HN 0.484 nan 8.280 nan 0.000 0.462 59 R N 2.246 122.588 120.500 -0.262 0.000 2.272 59 R HA 0.402 4.748 4.340 0.010 0.000 0.334 59 R C -1.036 175.383 176.300 0.199 0.000 1.117 59 R CA -0.216 55.895 56.100 0.019 0.000 0.966 59 R CB 1.158 31.386 30.300 -0.121 0.000 1.049 59 R HN 0.011 nan 8.270 nan 0.000 0.477 60 V N 5.358 125.415 119.914 0.238 0.000 2.531 60 V HA 0.298 4.424 4.120 0.010 0.000 0.301 60 V C -0.541 175.551 176.094 -0.003 0.000 1.034 60 V CA -1.040 61.330 62.300 0.116 0.000 0.865 60 V CB 1.822 33.663 31.823 0.030 0.000 0.995 60 V HN 0.492 nan 8.190 nan 0.000 0.424 61 L N 3.563 124.609 121.223 -0.296 0.000 2.307 61 L HA 0.744 5.090 4.340 0.010 0.000 0.284 61 L C -0.546 176.179 176.870 -0.241 0.000 1.023 61 L CA 0.202 54.735 54.840 -0.511 0.000 0.810 61 L CB 1.561 42.807 42.059 -1.355 0.000 1.231 61 L HN 0.688 nan 8.230 nan 0.000 0.423 62 D N 3.578 123.916 120.400 -0.103 0.000 2.427 62 D HA 0.181 4.827 4.640 0.010 0.000 0.226 62 D C 0.856 177.175 176.300 0.032 0.000 1.076 62 D CA -0.259 53.730 54.000 -0.018 0.000 0.849 62 D CB 1.528 42.357 40.800 0.048 0.000 1.052 62 D HN 0.477 nan 8.370 nan 0.000 0.515 63 V N 2.063 122.013 119.914 0.060 0.000 3.306 63 V HA 0.334 4.459 4.120 0.010 0.000 0.264 63 V C 1.076 177.447 176.094 0.462 0.000 1.149 63 V CA 0.982 63.428 62.300 0.243 0.000 1.143 63 V CB -0.373 31.575 31.823 0.208 0.000 0.767 63 V HN 0.516 nan 8.190 nan 0.000 0.476 64 A N -1.006 121.983 122.820 0.283 0.000 2.705 64 A HA 0.336 4.662 4.320 0.010 0.000 0.294 64 A C 1.480 179.118 177.584 0.090 0.000 1.039 64 A CA 0.397 52.593 52.037 0.265 0.000 1.005 64 A CB -0.554 18.655 19.000 0.348 0.000 1.192 64 A HN 0.581 nan 8.150 nan 0.000 0.513 65 C N -0.348 119.000 119.300 0.080 0.000 2.382 65 C HA 0.015 4.481 4.460 0.010 0.000 0.274 65 C C 2.344 177.366 174.990 0.055 0.000 1.180 65 C CA 2.022 61.096 59.018 0.095 0.000 1.799 65 C CB -1.408 26.401 27.740 0.116 0.000 2.094 65 C HN 2.023 nan 8.230 nan 0.000 0.468 66 G N -0.207 108.552 108.800 -0.068 0.000 2.611 66 G HA2 -0.413 3.552 3.960 0.010 0.000 0.301 66 G HA3 -0.413 3.552 3.960 0.010 0.000 0.301 66 G C 0.988 175.853 174.900 -0.059 0.000 1.233 66 G CA 2.011 47.004 45.100 -0.179 0.000 0.993 66 G HN 1.367 nan 8.290 nan 0.000 0.553 67 T N -0.725 113.826 114.554 -0.006 0.000 3.118 67 T HA 0.397 4.752 4.350 0.010 0.000 0.260 67 T C 2.286 177.139 174.700 0.255 0.000 1.139 67 T CA 1.546 63.726 62.100 0.133 0.000 1.085 67 T CB 0.019 68.980 68.868 0.155 0.000 0.934 67 T HN 2.733 nan 8.240 nan 0.000 0.518 68 G N 0.387 109.335 108.800 0.247 0.000 2.130 68 G HA2 -0.263 3.703 3.960 0.010 0.000 0.216 68 G HA3 -0.263 3.703 3.960 0.010 0.000 0.216 68 G C 0.748 175.789 174.900 0.235 0.000 0.999 68 G CA 0.162 45.473 45.100 0.352 0.000 0.686 68 G HN 0.458 nan 8.290 nan 0.000 0.515 69 V N 0.138 120.170 119.914 0.197 0.000 2.282 69 V HA -0.163 3.963 4.120 0.010 0.000 0.249 69 V C 2.338 178.483 176.094 0.085 0.000 1.057 69 V CA 3.117 65.507 62.300 0.151 0.000 1.032 69 V CB -0.109 31.821 31.823 0.179 0.000 0.645 69 V HN 0.519 nan 8.190 nan 0.000 0.447 70 D N -1.322 119.127 120.400 0.081 0.000 2.240 70 D HA -0.019 4.627 4.640 0.010 0.000 0.206 70 D C 2.372 178.633 176.300 -0.065 0.000 0.963 70 D CA 1.166 55.189 54.000 0.037 0.000 0.863 70 D CB 0.153 41.001 40.800 0.081 0.000 0.973 70 D HN 0.409 nan 8.370 nan 0.000 0.501 71 S N 0.878 116.545 115.700 -0.054 0.000 2.348 71 S HA -0.105 4.371 4.470 0.010 0.000 0.221 71 S C 2.173 176.477 174.600 -0.494 0.000 1.033 71 S CA 0.540 58.629 58.200 -0.185 0.000 1.010 71 S CB -0.173 63.061 63.200 0.057 0.000 0.891 71 S HN 0.178 nan 8.310 nan 0.000 0.442 72 I N 1.443 121.707 120.570 -0.510 0.000 2.194 72 I HA -0.299 3.877 4.170 0.010 0.000 0.246 72 I C 2.478 178.411 176.117 -0.307 0.000 1.093 72 I CA 1.564 62.551 61.300 -0.523 0.000 1.355 72 I CB -0.281 37.663 38.000 -0.094 0.000 1.046 72 I HN 0.393 nan 8.210 nan 0.000 0.413 73 M N 0.412 119.903 119.600 -0.182 0.000 2.080 73 M HA -0.263 4.223 4.480 0.010 0.000 0.260 73 M C 2.216 178.406 176.300 -0.184 0.000 1.068 73 M CA 2.005 57.226 55.300 -0.132 0.000 1.109 73 M CB -0.111 32.428 32.600 -0.101 0.000 1.342 73 M HN 0.183 nan 8.290 nan 0.000 0.405 74 L N -0.623 120.432 121.223 -0.280 0.000 2.093 74 L HA -0.162 4.184 4.340 0.010 0.000 0.208 74 L C 2.424 179.195 176.870 -0.166 0.000 1.085 74 L CA 0.738 55.371 54.840 -0.346 0.000 0.755 74 L CB -0.846 40.931 42.059 -0.469 0.000 0.904 74 L HN 0.223 nan 8.230 nan 0.000 0.435 75 V N 0.211 119.888 119.914 -0.395 0.000 2.233 75 V HA -0.311 3.815 4.120 0.010 0.000 0.247 75 V C 2.446 178.336 176.094 -0.341 0.000 1.050 75 V CA 1.980 63.958 62.300 -0.536 0.000 1.010 75 V CB -0.443 30.634 31.823 -1.244 0.000 0.637 75 V HN 0.459 nan 8.190 nan 0.000 0.444 76 E N -0.374 119.660 120.200 -0.276 0.000 2.085 76 E HA -0.218 4.138 4.350 0.010 0.000 0.194 76 E C 1.898 178.510 176.600 0.020 0.000 0.994 76 E CA 1.147 57.522 56.400 -0.042 0.000 0.801 76 E CB -0.128 29.600 29.700 0.046 0.000 0.743 76 E HN 0.545 nan 8.360 nan 0.000 0.453 77 E N -0.036 120.207 120.200 0.071 0.000 2.485 77 E HA 0.014 4.370 4.350 0.010 0.000 0.194 77 E C 0.430 177.160 176.600 0.217 0.000 1.098 77 E CA 0.370 56.884 56.400 0.191 0.000 0.878 77 E CB 0.086 29.996 29.700 0.351 0.000 0.939 77 E HN 0.347 nan 8.360 nan 0.000 0.503 78 G N 1.680 110.550 108.800 0.116 0.000 2.372 78 G HA2 -0.282 3.684 3.960 0.010 0.000 0.297 78 G HA3 -0.282 3.684 3.960 0.010 0.000 0.297 78 G C -0.217 174.685 174.900 0.003 0.000 1.005 78 G CA 0.266 45.384 45.100 0.031 0.000 1.173 78 G HN 0.125 nan 8.290 nan 0.000 0.511 79 F N -0.506 119.407 119.950 -0.062 0.000 2.535 79 F HA 0.767 5.299 4.527 0.009 0.000 0.367 79 F C 1.012 176.816 175.800 0.007 0.000 1.096 79 F CA -0.935 57.062 58.000 -0.006 0.000 1.088 79 F CB 1.644 40.633 39.000 -0.017 0.000 1.387 79 F HN 0.077 nan 8.300 nan 0.000 0.494 80 S N 1.249 117.116 115.700 0.278 0.000 2.512 80 S HA 0.455 4.931 4.470 0.010 0.000 0.291 80 S C -1.234 173.495 174.600 0.215 0.000 1.151 80 S CA -0.464 57.862 58.200 0.210 0.000 1.120 80 S CB -0.176 63.160 63.200 0.227 0.000 1.029 80 S HN 0.484 nan 8.310 nan 0.000 0.485 81 V N 5.613 125.624 119.914 0.162 0.000 2.398 81 V HA 0.827 4.953 4.120 0.010 0.000 0.286 81 V C -0.090 176.165 176.094 0.268 0.000 1.026 81 V CA -0.123 62.267 62.300 0.149 0.000 0.868 81 V CB 1.514 33.337 31.823 -0.001 0.000 0.982 81 V HN 0.801 nan 8.190 nan 0.000 0.443 82 T N 3.868 118.565 114.554 0.238 0.000 2.833 82 T HA 0.651 5.007 4.350 0.010 0.000 0.297 82 T C -0.398 174.386 174.700 0.140 0.000 1.015 82 T CA -0.247 61.992 62.100 0.233 0.000 0.963 82 T CB 0.866 69.891 68.868 0.261 0.000 0.955 82 T HN 0.955 nan 8.240 nan 0.000 0.449 83 S N 3.472 119.288 115.700 0.194 0.000 2.472 83 S HA 0.795 5.271 4.470 0.010 0.000 0.303 83 S C 0.148 174.781 174.600 0.054 0.000 1.099 83 S CA -0.811 57.475 58.200 0.144 0.000 1.077 83 S CB 1.391 64.778 63.200 0.310 0.000 1.031 83 S HN 1.217 nan 8.310 nan 0.000 0.487 84 V N -1.034 118.900 119.914 0.034 0.000 2.960 84 V HA 0.873 4.999 4.120 0.010 0.000 0.315 84 V C -0.951 175.135 176.094 -0.012 0.000 1.087 84 V CA -0.684 61.616 62.300 0.000 0.000 0.982 84 V CB 1.969 33.797 31.823 0.008 0.000 1.039 84 V HN 0.981 nan 8.190 nan 0.000 0.437 85 D N 0.854 121.200 120.400 -0.090 0.000 2.663 85 D HA 0.542 5.187 4.640 0.010 0.000 0.233 85 D C 0.404 176.553 176.300 -0.252 0.000 1.240 85 D CA 0.142 54.032 54.000 -0.185 0.000 0.774 85 D CB 2.586 43.278 40.800 -0.180 0.000 1.443 85 D HN 0.821 nan 8.370 nan 0.000 0.441 86 A N 1.823 124.416 122.820 -0.380 0.000 1.930 86 A HA 0.061 4.387 4.320 0.010 0.000 0.215 86 A C 1.170 178.600 177.584 -0.256 0.000 1.176 86 A CA 0.955 52.792 52.037 -0.334 0.000 0.632 86 A CB -0.071 18.669 19.000 -0.434 0.000 0.819 86 A HN 0.318 nan 8.150 nan 0.000 0.445 87 S N 0.827 116.351 115.700 -0.292 0.000 2.439 87 S HA 0.253 4.729 4.470 0.010 0.000 0.282 87 S C 0.758 175.256 174.600 -0.169 0.000 1.170 87 S CA -0.072 58.001 58.200 -0.213 0.000 1.054 87 S CB 0.444 63.496 63.200 -0.247 0.000 0.956 87 S HN 0.489 nan 8.310 nan 0.000 0.490 88 D N 4.707 125.034 120.400 -0.121 0.000 2.269 88 D HA -0.092 4.553 4.640 0.010 0.000 0.208 88 D C 1.394 177.645 176.300 -0.082 0.000 0.963 88 D CA 0.633 54.570 54.000 -0.105 0.000 0.864 88 D CB -0.050 40.692 40.800 -0.096 0.000 0.936 88 D HN 0.489 nan 8.370 nan 0.000 0.505 89 K N -0.409 119.958 120.400 -0.055 0.000 2.057 89 K HA -0.027 4.298 4.320 0.010 0.000 0.207 89 K C 2.209 178.862 176.600 0.089 0.000 1.049 89 K CA 1.203 57.492 56.287 0.004 0.000 0.931 89 K CB -0.011 32.507 32.500 0.030 0.000 0.714 89 K HN 0.062 nan 8.250 nan 0.000 0.440 90 M N -0.524 119.080 119.600 0.007 0.000 2.134 90 M HA -0.075 4.411 4.480 0.010 0.000 0.262 90 M C 1.987 178.335 176.300 0.080 0.000 1.076 90 M CA 0.919 56.229 55.300 0.017 0.000 1.143 90 M CB -0.709 31.719 32.600 -0.287 0.000 1.346 90 M HN 0.105 nan 8.290 nan 0.000 0.421 91 L N 1.499 122.695 121.223 -0.045 0.000 2.051 91 L HA -0.255 4.091 4.340 0.010 0.000 0.214 91 L C 2.541 179.384 176.870 -0.044 0.000 1.076 91 L CA 1.901 56.708 54.840 -0.055 0.000 0.758 91 L CB -1.056 40.938 42.059 -0.107 0.000 0.890 91 L HN 0.358 nan 8.230 nan 0.000 0.433 92 K N -1.402 118.949 120.400 -0.082 0.000 2.144 92 K HA -0.281 4.044 4.320 0.010 0.000 0.209 92 K C 2.103 178.561 176.600 -0.238 0.000 1.047 92 K CA 2.244 58.407 56.287 -0.206 0.000 0.927 92 K CB -0.398 31.904 32.500 -0.331 0.000 0.716 92 K HN 0.381 nan 8.250 nan 0.000 0.454 93 Y N 0.184 120.479 120.300 -0.007 0.000 2.243 93 Y HA 0.013 4.569 4.550 0.009 0.000 0.293 93 Y C 2.612 178.563 175.900 0.085 0.000 1.124 93 Y CA 0.884 59.012 58.100 0.047 0.000 1.159 93 Y CB -0.482 38.020 38.460 0.069 0.000 1.008 93 Y HN 0.182 nan 8.280 nan 0.000 0.527 94 A N 0.544 123.503 122.820 0.230 0.000 1.892 94 A HA -0.206 4.120 4.320 0.010 0.000 0.218 94 A C 2.124 179.742 177.584 0.056 0.000 1.188 94 A CA 1.752 53.928 52.037 0.231 0.000 0.631 94 A CB -1.032 18.037 19.000 0.116 0.000 0.822 94 A HN 0.330 nan 8.150 nan 0.000 0.447 95 L N -0.114 121.065 121.223 -0.073 0.000 1.990 95 L HA -0.228 4.118 4.340 0.010 0.000 0.213 95 L C 2.385 179.287 176.870 0.054 0.000 1.072 95 L CA 2.295 57.077 54.840 -0.095 0.000 0.755 95 L CB -1.380 40.603 42.059 -0.126 0.000 0.889 95 L HN 0.444 nan 8.230 nan 0.000 0.432 96 K N -0.662 119.776 120.400 0.062 0.000 2.059 96 K HA -0.274 4.051 4.320 0.010 0.000 0.212 96 K C 2.032 178.764 176.600 0.220 0.000 1.050 96 K CA 1.843 58.206 56.287 0.127 0.000 0.927 96 K CB -0.087 32.465 32.500 0.085 0.000 0.714 96 K HN 0.203 nan 8.250 nan 0.000 0.447 97 E N 0.927 121.269 120.200 0.237 0.000 2.031 97 E HA -0.179 4.176 4.350 0.010 0.000 0.193 97 E C 1.942 178.680 176.600 0.230 0.000 0.994 97 E CA 1.330 57.870 56.400 0.233 0.000 0.800 97 E CB -0.043 29.866 29.700 0.348 0.000 0.752 97 E HN 0.101 nan 8.360 nan 0.000 0.447 98 R N -0.447 120.317 120.500 0.440 0.000 2.159 98 R HA -0.173 4.173 4.340 0.010 0.000 0.237 98 R C 2.170 178.650 176.300 0.299 0.000 1.131 98 R CA 1.502 57.924 56.100 0.536 0.000 0.982 98 R CB -0.464 30.094 30.300 0.430 0.000 0.868 98 R HN 0.486 nan 8.270 nan 0.000 0.453 99 W N 1.235 122.581 121.300 0.077 0.000 2.441 99 W HA -0.109 4.556 4.660 0.009 0.000 0.302 99 W C 1.021 177.546 176.519 0.011 0.000 1.191 99 W CA 1.053 58.419 57.345 0.035 0.000 1.327 99 W CB -0.262 29.203 29.460 0.008 0.000 1.128 99 W HN 0.122 nan 8.180 nan 0.000 0.522 100 N N 0.757 119.461 118.700 0.005 0.000 2.104 100 N HA -0.187 4.559 4.740 0.010 0.000 0.190 100 N C 1.324 176.699 175.510 -0.225 0.000 1.024 100 N CA 1.736 54.723 53.050 -0.105 0.000 0.853 100 N CB -0.633 37.850 38.487 -0.006 0.000 1.008 100 N HN 0.235 nan 8.380 nan 0.000 0.424 101 R N 0.874 121.228 120.500 -0.244 0.000 2.480 101 R HA 0.214 4.560 4.340 0.010 0.000 0.277 101 R C 1.320 177.516 176.300 -0.174 0.000 1.008 101 R CA -0.177 55.727 56.100 -0.327 0.000 1.090 101 R CB 0.090 29.898 30.300 -0.821 0.000 1.234 101 R HN 0.271 nan 8.270 nan 0.000 0.549 102 R N 1.793 122.151 120.500 -0.237 0.000 2.241 102 R HA -0.108 4.238 4.340 0.010 0.000 0.224 102 R C 0.669 176.885 176.300 -0.140 0.000 1.101 102 R CA 1.370 57.347 56.100 -0.205 0.000 0.995 102 R CB 0.090 30.032 30.300 -0.597 0.000 0.870 102 R HN 0.099 nan 8.270 nan 0.000 0.463 103 K N 0.596 120.904 120.400 -0.152 0.000 2.365 103 K HA 0.042 4.368 4.320 0.010 0.000 0.197 103 K C -0.017 176.576 176.600 -0.012 0.000 1.042 103 K CA 0.500 56.734 56.287 -0.089 0.000 0.987 103 K CB 0.312 32.749 32.500 -0.105 0.000 0.779 103 K HN 0.291 nan 8.250 nan 0.000 0.484 104 E N 2.114 122.332 120.200 0.030 0.000 2.070 104 E HA 0.015 4.371 4.350 0.010 0.000 0.282 104 E C -1.939 174.763 176.600 0.170 0.000 1.104 104 E CA -1.777 54.693 56.400 0.117 0.000 0.876 104 E CB 0.765 30.585 29.700 0.200 0.000 1.055 104 E HN -0.002 nan 8.360 nan 0.000 0.401 105 P HA -0.353 nan 4.420 nan 0.000 0.220 105 P C 1.133 178.495 177.300 0.104 0.000 1.155 105 P CA 1.764 64.916 63.100 0.087 0.000 0.880 105 P CB 0.218 31.950 31.700 0.054 0.000 0.790 106 A N -0.872 122.010 122.820 0.104 0.000 1.851 106 A HA -0.192 4.134 4.320 0.010 0.000 0.216 106 A C 2.175 179.776 177.584 0.029 0.000 1.195 106 A CA 1.786 53.839 52.037 0.026 0.000 0.622 106 A CB -1.784 17.190 19.000 -0.043 0.000 0.831 106 A HN 0.107 nan 8.150 nan 0.000 0.444 107 F N 0.002 120.013 119.950 0.102 0.000 2.269 107 F HA -0.135 4.398 4.527 0.010 0.000 0.301 107 F C 2.022 177.945 175.800 0.206 0.000 1.082 107 F CA 1.643 59.758 58.000 0.193 0.000 1.360 107 F CB -0.353 38.745 39.000 0.163 0.000 1.041 107 F HN 0.411 nan 8.300 nan 0.000 0.512 108 D N 0.210 120.778 120.400 0.281 0.000 2.263 108 D HA -0.157 4.489 4.640 0.010 0.000 0.208 108 D C 1.522 177.931 176.300 0.181 0.000 0.971 108 D CA 1.131 55.245 54.000 0.189 0.000 0.867 108 D CB -0.039 40.829 40.800 0.114 0.000 0.929 108 D HN 0.209 nan 8.370 nan 0.000 0.492 109 K N -0.982 119.526 120.400 0.181 0.000 2.358 109 K HA 0.059 4.385 4.320 0.010 0.000 0.197 109 K C -0.093 176.646 176.600 0.232 0.000 1.025 109 K CA -0.573 55.811 56.287 0.162 0.000 1.104 109 K CB 0.300 32.869 32.500 0.115 0.000 0.855 109 K HN 0.184 nan 8.250 nan 0.000 0.531 110 W N 2.687 124.009 121.300 0.037 0.000 2.308 110 W HA 0.108 4.775 4.660 0.010 0.000 0.324 110 W C -0.581 175.979 176.519 0.067 0.000 1.387 110 W CA -0.646 56.711 57.345 0.019 0.000 1.250 110 W CB 0.288 29.745 29.460 -0.005 0.000 1.257 110 W HN -0.332 nan 8.180 nan 0.000 0.554 111 V N 9.081 129.138 119.914 0.239 0.000 2.427 111 V HA 0.407 4.533 4.120 0.010 0.000 0.286 111 V C 0.141 176.099 176.094 -0.227 0.000 1.034 111 V CA -0.784 61.511 62.300 -0.008 0.000 0.893 111 V CB 1.207 33.093 31.823 0.104 0.000 0.982 111 V HN 0.314 nan 8.190 nan 0.000 0.452 112 I N 4.645 125.040 120.570 -0.293 0.000 2.500 112 I HA 0.556 4.732 4.170 0.010 0.000 0.286 112 I C -0.774 175.246 176.117 -0.163 0.000 1.063 112 I CA -0.456 60.661 61.300 -0.305 0.000 1.062 112 I CB 1.951 39.638 38.000 -0.521 0.000 1.223 112 I HN 0.468 nan 8.210 nan 0.000 0.435 113 E N 4.197 124.337 120.200 -0.099 0.000 2.367 113 E HA 0.448 4.804 4.350 0.010 0.000 0.273 113 E C -1.126 175.431 176.600 -0.071 0.000 0.903 113 E CA -0.845 55.514 56.400 -0.070 0.000 0.764 113 E CB 2.430 32.112 29.700 -0.030 0.000 1.252 113 E HN 0.453 nan 8.360 nan 0.000 0.446 114 E N 0.394 120.550 120.200 -0.073 0.000 2.331 114 E HA 0.594 4.950 4.350 0.010 0.000 0.272 114 E C -0.881 175.676 176.600 -0.071 0.000 1.036 114 E CA -0.255 56.093 56.400 -0.087 0.000 0.864 114 E CB 1.136 30.783 29.700 -0.089 0.000 1.035 114 E HN 0.473 nan 8.360 nan 0.000 0.408 115 A N 3.509 126.274 122.820 -0.093 0.000 2.605 115 A HA 0.466 4.792 4.320 0.010 0.000 0.294 115 A C -1.563 175.937 177.584 -0.140 0.000 1.062 115 A CA -0.826 51.168 52.037 -0.071 0.000 0.682 115 A CB 1.674 20.665 19.000 -0.015 0.000 1.278 115 A HN 0.516 nan 8.150 nan 0.000 0.410 116 N N 1.099 119.735 118.700 -0.107 0.000 2.399 116 N HA 0.253 4.999 4.740 0.010 0.000 0.284 116 N C 0.521 176.024 175.510 -0.012 0.000 1.025 116 N CA -0.624 52.317 53.050 -0.182 0.000 0.885 116 N CB 0.726 39.127 38.487 -0.142 0.000 1.339 116 N HN 0.638 nan 8.380 nan 0.000 0.487 117 W N 2.554 123.860 121.300 0.010 0.000 2.275 117 W HA -0.236 4.426 4.660 0.004 0.000 0.321 117 W C 1.740 178.286 176.519 0.044 0.000 1.269 117 W CA 0.303 57.674 57.345 0.043 0.000 1.274 117 W CB -0.939 28.580 29.460 0.099 0.000 1.141 117 W HN 0.497 nan 8.180 nan 0.000 0.493 118 L N 0.133 121.495 121.223 0.232 0.000 2.079 118 L HA -0.166 4.180 4.340 0.010 0.000 0.210 118 L C 2.316 179.245 176.870 0.098 0.000 1.081 118 L CA 2.655 57.583 54.840 0.147 0.000 0.752 118 L CB -1.798 40.314 42.059 0.088 0.000 0.896 118 L HN 0.185 nan 8.230 nan 0.000 0.433 119 T N -5.372 109.226 114.554 0.073 0.000 3.182 119 T HA 0.104 4.460 4.350 0.010 0.000 0.277 119 T C 1.620 176.355 174.700 0.058 0.000 1.013 119 T CA -0.208 61.922 62.100 0.051 0.000 0.900 119 T CB -0.158 68.724 68.868 0.024 0.000 1.098 119 T HN 0.001 nan 8.240 nan 0.000 0.543 120 L N 3.312 124.590 121.223 0.090 0.000 2.034 120 L HA -0.224 4.122 4.340 0.010 0.000 0.217 120 L C 1.916 178.831 176.870 0.075 0.000 1.077 120 L CA 2.779 57.678 54.840 0.097 0.000 0.769 120 L CB -0.763 41.383 42.059 0.146 0.000 0.890 120 L HN 0.476 nan 8.230 nan 0.000 0.435 121 D N -0.957 119.482 120.400 0.065 0.000 2.242 121 D HA -0.321 4.325 4.640 0.010 0.000 0.190 121 D C 1.722 178.053 176.300 0.050 0.000 1.012 121 D CA 2.440 56.471 54.000 0.052 0.000 0.875 121 D CB -0.439 40.384 40.800 0.039 0.000 0.922 121 D HN 0.460 nan 8.370 nan 0.000 0.448 122 K N -0.518 119.908 120.400 0.044 0.000 2.214 122 K HA 0.108 4.434 4.320 0.010 0.000 0.201 122 K C 1.635 178.258 176.600 0.039 0.000 1.049 122 K CA 0.587 56.896 56.287 0.037 0.000 0.978 122 K CB 0.002 32.517 32.500 0.026 0.000 0.842 122 K HN -0.078 nan 8.250 nan 0.000 0.474 123 D N 1.099 121.521 120.400 0.037 0.000 2.170 123 D HA -0.126 4.520 4.640 0.010 0.000 0.193 123 D C 0.138 176.467 176.300 0.048 0.000 1.004 123 D CA 1.330 55.349 54.000 0.032 0.000 0.860 123 D CB 0.020 40.836 40.800 0.026 0.000 0.931 123 D HN 0.085 nan 8.370 nan 0.000 0.448 124 V N 0.559 120.517 119.914 0.073 0.000 2.445 124 V HA 0.273 4.399 4.120 0.010 0.000 0.283 124 V C -2.602 173.571 176.094 0.133 0.000 1.014 124 V CA -1.760 60.606 62.300 0.109 0.000 0.852 124 V CB 1.828 33.726 31.823 0.125 0.000 1.021 124 V HN -0.117 nan 8.190 nan 0.000 0.435 125 P HA 0.296 nan 4.420 nan 0.000 0.275 125 P C 0.590 177.957 177.300 0.111 0.000 1.276 125 P CA 0.107 63.261 63.100 0.090 0.000 0.782 125 P CB 1.857 33.589 31.700 0.054 0.000 0.851 126 A N 4.352 127.249 122.820 0.129 0.000 1.878 126 A HA 0.256 4.582 4.320 0.010 0.000 0.213 126 A C 1.832 179.389 177.584 -0.046 0.000 1.192 126 A CA 1.558 53.657 52.037 0.104 0.000 0.619 126 A CB -1.425 17.710 19.000 0.225 0.000 0.837 126 A HN 0.594 nan 8.150 nan 0.000 0.446 127 G N 1.005 109.804 108.800 -0.002 0.000 2.879 127 G HA2 -0.583 3.382 3.960 0.010 0.000 0.353 127 G HA3 -0.583 3.382 3.960 0.010 0.000 0.353 127 G C 0.814 175.685 174.900 -0.048 0.000 1.182 127 G CA 2.026 47.113 45.100 -0.022 0.000 0.957 127 G HN 0.781 nan 8.290 nan 0.000 0.587 128 D N 1.212 121.557 120.400 -0.092 0.000 2.172 128 D HA 0.290 4.936 4.640 0.010 0.000 0.196 128 D C 1.725 177.954 176.300 -0.118 0.000 0.999 128 D CA 2.298 56.235 54.000 -0.106 0.000 0.856 128 D CB -0.557 40.155 40.800 -0.147 0.000 0.934 128 D HN 2.143 nan 8.370 nan 0.000 0.453 129 G N -1.098 107.594 108.800 -0.181 0.000 2.660 129 G HA2 0.024 3.989 3.960 0.010 0.000 0.247 129 G HA3 0.024 3.989 3.960 0.010 0.000 0.247 129 G C -0.857 173.870 174.900 -0.288 0.000 1.328 129 G CA -0.567 44.484 45.100 -0.083 0.000 0.884 129 G HN 0.189 nan 8.290 nan 0.000 0.531 130 F N -0.231 119.723 119.950 0.007 0.000 2.593 130 F HA 0.535 5.064 4.527 0.004 0.000 0.320 130 F C 1.102 176.883 175.800 -0.033 0.000 1.060 130 F CA -0.525 57.466 58.000 -0.015 0.000 0.940 130 F CB 1.872 40.872 39.000 0.001 0.000 1.268 130 F HN 0.384 nan 8.300 nan 0.000 0.475 131 D N 0.975 121.440 120.400 0.109 0.000 2.178 131 D HA 0.146 4.792 4.640 0.010 0.000 0.202 131 D C 0.293 176.628 176.300 0.057 0.000 0.974 131 D CA 1.115 55.125 54.000 0.018 0.000 0.841 131 D CB 0.119 40.850 40.800 -0.115 0.000 0.953 131 D HN 0.424 nan 8.370 nan 0.000 0.478 132 A N -0.386 122.488 122.820 0.091 0.000 2.589 132 A HA 0.562 4.888 4.320 0.010 0.000 0.296 132 A C -1.388 176.203 177.584 0.012 0.000 1.062 132 A CA -0.593 51.467 52.037 0.037 0.000 0.686 132 A CB 1.758 20.756 19.000 -0.002 0.000 1.282 132 A HN -0.102 nan 8.150 nan 0.000 0.404 133 V N 2.613 122.520 119.914 -0.013 0.000 2.540 133 V HA 0.626 4.752 4.120 0.010 0.000 0.302 133 V C -0.506 175.556 176.094 -0.053 0.000 1.035 133 V CA -0.335 61.924 62.300 -0.068 0.000 0.873 133 V CB 1.563 33.354 31.823 -0.055 0.000 0.992 133 V HN 0.887 nan 8.190 nan 0.000 0.428 134 I N 1.797 122.327 120.570 -0.067 0.000 2.465 134 I HA 0.664 4.839 4.170 0.010 0.000 0.291 134 I C -0.358 175.732 176.117 -0.046 0.000 1.014 134 I CA -0.364 60.913 61.300 -0.039 0.000 1.093 134 I CB 1.827 39.812 38.000 -0.025 0.000 1.267 134 I HN 0.594 nan 8.210 nan 0.000 0.431 135 C N 7.406 126.670 119.300 -0.060 0.000 3.290 135 C HA 0.569 5.035 4.460 0.010 0.000 0.206 135 C C 0.143 175.087 174.990 -0.077 0.000 1.639 135 C CA -0.438 58.532 59.018 -0.080 0.000 1.408 135 C CB -1.468 26.145 27.740 -0.213 0.000 2.197 135 C HN 0.849 nan 8.230 nan 0.000 0.508 136 L N 1.654 122.819 121.223 -0.096 0.000 2.482 136 L HA 0.572 4.918 4.340 0.010 0.000 0.242 136 L C 1.627 178.262 176.870 -0.392 0.000 1.210 136 L CA 1.184 55.871 54.840 -0.255 0.000 0.819 136 L CB 0.159 42.048 42.059 -0.283 0.000 1.203 136 L HN 0.595 nan 8.230 nan 0.000 0.495 137 G N 0.654 108.825 108.800 -1.048 0.000 2.179 137 G HA2 -0.375 3.591 3.960 0.010 0.000 0.257 137 G HA3 -0.375 3.591 3.960 0.010 0.000 0.257 137 G C 0.460 175.333 174.900 -0.044 0.000 1.010 137 G CA 0.560 45.090 45.100 -0.950 0.000 0.736 137 G HN 0.863 nan 8.290 nan 0.000 0.513 138 N N -1.566 117.145 118.700 0.017 0.000 2.746 138 N HA -0.190 4.556 4.740 0.010 0.000 0.250 138 N C 1.256 177.105 175.510 0.565 0.000 1.055 138 N CA 1.607 54.882 53.050 0.376 0.000 0.699 138 N CB -1.153 37.700 38.487 0.611 0.000 0.919 138 N HN 0.562 nan 8.380 nan 0.000 0.548 139 S N -0.421 115.539 115.700 0.433 0.000 2.341 139 S HA 0.043 4.519 4.470 0.010 0.000 0.216 139 S C 1.312 176.353 174.600 0.736 0.000 1.034 139 S CA 0.665 59.208 58.200 0.572 0.000 0.964 139 S CB -0.356 63.144 63.200 0.500 0.000 0.882 139 S HN 0.480 nan 8.310 nan 0.000 0.469 140 F N 3.046 123.154 119.950 0.263 0.000 2.176 140 F HA -0.281 4.249 4.527 0.006 0.000 0.301 140 F C 2.237 178.281 175.800 0.407 0.000 1.071 140 F CA 1.010 59.108 58.000 0.164 0.000 1.289 140 F CB -0.537 38.404 39.000 -0.098 0.000 1.028 140 F HN 0.200 nan 8.300 nan 0.000 0.494 141 A N -1.019 122.124 122.820 0.538 0.000 2.131 141 A HA -0.228 4.097 4.320 0.010 0.000 0.220 141 A C 2.045 179.828 177.584 0.333 0.000 1.158 141 A CA 1.691 54.052 52.037 0.541 0.000 0.665 141 A CB -1.200 18.263 19.000 0.773 0.000 0.795 141 A HN 0.645 nan 8.150 nan 0.000 0.460 142 H N -1.763 117.446 119.070 0.230 0.000 2.423 142 H HA -0.017 4.544 4.556 0.010 0.000 0.297 142 H C 0.295 175.640 175.328 0.028 0.000 1.075 142 H CA 0.655 56.745 56.048 0.069 0.000 1.342 142 H CB -0.041 29.767 29.762 0.076 0.000 1.395 142 H HN 0.400 nan 8.280 nan 0.000 0.530 143 L N 4.024 125.301 121.223 0.090 0.000 2.500 143 L HA 0.106 4.452 4.340 0.010 0.000 0.272 143 L C -2.172 174.743 176.870 0.076 0.000 1.149 143 L CA -1.339 53.492 54.840 -0.016 0.000 0.897 143 L CB 0.611 42.516 42.059 -0.256 0.000 1.178 143 L HN -0.070 nan 8.230 nan 0.000 0.473 144 P HA 0.123 nan 4.420 nan 0.000 0.282 144 P C -0.821 176.538 177.300 0.099 0.000 1.259 144 P CA -0.487 62.714 63.100 0.168 0.000 0.826 144 P CB 0.850 32.606 31.700 0.094 0.000 1.064 145 D N 0.535 120.918 120.400 -0.028 0.000 2.856 145 D HA -0.004 4.642 4.640 0.010 0.000 0.242 145 D C 0.891 177.223 176.300 0.052 0.000 1.226 145 D CA 0.158 54.044 54.000 -0.190 0.000 0.855 145 D CB -0.629 40.098 40.800 -0.122 0.000 1.065 145 D HN 0.145 nan 8.370 nan 0.000 0.462 146 S N 0.132 115.867 115.700 0.058 0.000 2.409 146 S HA -0.239 4.236 4.470 0.010 0.000 0.237 146 S C 1.773 176.414 174.600 0.069 0.000 1.060 146 S CA 0.875 59.127 58.200 0.087 0.000 1.052 146 S CB -0.052 63.179 63.200 0.053 0.000 0.871 146 S HN 0.282 nan 8.310 nan 0.000 0.465 147 K N 0.766 121.185 120.400 0.032 0.000 2.426 147 K HA 0.134 4.459 4.320 0.010 0.000 0.193 147 K C 1.636 178.255 176.600 0.032 0.000 1.028 147 K CA 0.658 56.959 56.287 0.023 0.000 1.047 147 K CB -0.112 32.390 32.500 0.003 0.000 0.821 147 K HN 0.556 nan 8.250 nan 0.000 0.513 148 G N 1.944 110.788 108.800 0.074 0.000 2.579 148 G HA2 -0.295 3.671 3.960 0.010 0.000 0.222 148 G HA3 -0.295 3.671 3.960 0.010 0.000 0.222 148 G C -0.107 174.830 174.900 0.061 0.000 1.201 148 G CA 0.416 45.569 45.100 0.088 0.000 0.710 148 G HN 0.543 nan 8.290 nan 0.000 0.516 149 D N 0.928 121.336 120.400 0.014 0.000 2.294 149 D HA 0.493 5.138 4.640 0.010 0.000 0.250 149 D C 0.996 177.251 176.300 -0.074 0.000 1.058 149 D CA -0.561 53.436 54.000 -0.005 0.000 0.950 149 D CB 0.368 41.168 40.800 0.001 0.000 1.158 149 D HN 0.309 nan 8.370 nan 0.000 0.453 150 Q N 0.448 120.202 119.800 -0.078 0.000 2.387 150 Q HA -0.043 4.302 4.340 0.010 0.000 0.211 150 Q C 1.469 177.426 176.000 -0.071 0.000 0.952 150 Q CA 0.095 55.796 55.803 -0.170 0.000 0.957 150 Q CB -0.125 28.599 28.738 -0.024 0.000 1.002 150 Q HN 0.643 nan 8.270 nan 0.000 0.502 151 S N 2.391 118.064 115.700 -0.045 0.000 2.414 151 S HA -0.312 4.164 4.470 0.010 0.000 0.238 151 S C 1.696 176.316 174.600 0.033 0.000 1.055 151 S CA 1.996 60.196 58.200 0.000 0.000 1.174 151 S CB -0.153 63.046 63.200 -0.001 0.000 1.087 151 S HN 0.580 nan 8.310 nan 0.000 0.428 152 E N 0.669 120.882 120.200 0.022 0.000 2.065 152 E HA -0.279 4.077 4.350 0.010 0.000 0.201 152 E C 2.103 178.830 176.600 0.211 0.000 1.016 152 E CA 1.828 58.283 56.400 0.091 0.000 0.818 152 E CB -0.954 28.790 29.700 0.075 0.000 0.749 152 E HN 0.832 nan 8.360 nan 0.000 0.453 153 H N 0.564 119.674 119.070 0.067 0.000 2.353 153 H HA -0.088 4.473 4.556 0.008 0.000 0.298 153 H C 2.518 177.973 175.328 0.211 0.000 1.103 153 H CA 1.165 57.325 56.048 0.187 0.000 1.293 153 H CB -0.009 29.845 29.762 0.153 0.000 1.372 153 H HN 0.064 nan 8.280 nan 0.000 0.501 154 R N 0.225 120.858 120.500 0.223 0.000 2.073 154 R HA -0.137 4.209 4.340 0.010 0.000 0.234 154 R C 2.416 178.761 176.300 0.074 0.000 1.134 154 R CA 1.193 57.351 56.100 0.096 0.000 0.952 154 R CB -0.235 30.096 30.300 0.052 0.000 0.850 154 R HN 0.174 nan 8.270 nan 0.000 0.433 155 L N 0.591 121.871 121.223 0.097 0.000 1.994 155 L HA -0.091 4.254 4.340 0.010 0.000 0.208 155 L C 2.145 179.079 176.870 0.107 0.000 1.071 155 L CA 2.190 57.077 54.840 0.078 0.000 0.745 155 L CB -0.949 41.157 42.059 0.080 0.000 0.892 155 L HN 0.142 nan 8.230 nan 0.000 0.431 156 A N -0.099 122.841 122.820 0.200 0.000 1.849 156 A HA -0.233 4.093 4.320 0.010 0.000 0.217 156 A C 2.210 179.899 177.584 0.175 0.000 1.202 156 A CA 2.285 54.498 52.037 0.293 0.000 0.629 156 A CB -1.283 18.011 19.000 0.490 0.000 0.834 156 A HN 0.468 nan 8.150 nan 0.000 0.447 157 L N 0.247 121.543 121.223 0.122 0.000 2.021 157 L HA -0.253 4.092 4.340 0.010 0.000 0.215 157 L C 2.492 179.227 176.870 -0.225 0.000 1.074 157 L CA 2.651 57.360 54.840 -0.219 0.000 0.760 157 L CB -1.136 40.714 42.059 -0.349 0.000 0.889 157 L HN 0.703 nan 8.230 nan 0.000 0.433 158 K N -0.615 119.703 120.400 -0.138 0.000 2.032 158 K HA -0.222 4.104 4.320 0.010 0.000 0.209 158 K C 1.894 178.406 176.600 -0.147 0.000 1.048 158 K CA 1.883 58.073 56.287 -0.161 0.000 0.927 158 K CB -0.140 32.313 32.500 -0.078 0.000 0.712 158 K HN 0.249 nan 8.250 nan 0.000 0.441 159 N N 0.676 119.342 118.700 -0.057 0.000 2.223 159 N HA -0.126 4.620 4.740 0.010 0.000 0.185 159 N C 1.800 177.281 175.510 -0.048 0.000 1.016 159 N CA 1.246 54.285 53.050 -0.018 0.000 0.863 159 N CB -0.159 38.362 38.487 0.056 0.000 0.983 159 N HN 0.259 nan 8.380 nan 0.000 0.429 160 I N 0.849 121.358 120.570 -0.102 0.000 2.163 160 I HA -0.212 3.964 4.170 0.010 0.000 0.240 160 I C 2.158 178.160 176.117 -0.192 0.000 1.081 160 I CA 0.954 62.168 61.300 -0.144 0.000 1.353 160 I CB -0.236 37.619 38.000 -0.242 0.000 1.054 160 I HN 0.054 nan 8.210 nan 0.000 0.407 161 A N -0.037 122.553 122.820 -0.383 0.000 1.948 161 A HA -0.293 4.033 4.320 0.010 0.000 0.220 161 A C 2.441 179.830 177.584 -0.325 0.000 1.177 161 A CA 2.332 53.940 52.037 -0.716 0.000 0.636 161 A CB -1.049 17.151 19.000 -1.334 0.000 0.815 161 A HN 0.534 nan 8.150 nan 0.000 0.449 162 S N -1.283 114.302 115.700 -0.192 0.000 2.474 162 S HA -0.061 4.415 4.470 0.010 0.000 0.235 162 S C 1.684 176.307 174.600 0.038 0.000 0.997 162 S CA 1.335 59.500 58.200 -0.058 0.000 0.949 162 S CB -0.386 62.791 63.200 -0.038 0.000 0.766 162 S HN 0.391 nan 8.310 nan 0.000 0.517 163 M N 1.530 121.163 119.600 0.055 0.000 2.558 163 M HA 0.256 4.742 4.480 0.010 0.000 0.255 163 M C 0.123 176.584 176.300 0.269 0.000 1.113 163 M CA 0.279 55.686 55.300 0.179 0.000 1.097 163 M CB -0.446 32.200 32.600 0.076 0.000 1.426 163 M HN 0.117 nan 8.290 nan 0.000 0.488 164 V N 3.110 123.130 119.914 0.177 0.000 2.406 164 V HA 0.192 4.318 4.120 0.010 0.000 0.272 164 V C 0.845 177.040 176.094 0.169 0.000 1.043 164 V CA -0.865 61.556 62.300 0.202 0.000 0.915 164 V CB 0.937 32.904 31.823 0.241 0.000 0.988 164 V HN 0.352 nan 8.190 nan 0.000 0.466 165 R N 6.838 127.423 120.500 0.141 0.000 2.694 165 R HA 0.159 4.505 4.340 0.010 0.000 0.268 165 R C -2.689 173.661 176.300 0.082 0.000 1.061 165 R CA -1.252 54.898 56.100 0.082 0.000 1.133 165 R CB 0.436 30.761 30.300 0.040 0.000 1.020 165 R HN 0.351 nan 8.270 nan 0.000 0.475 166 P HA 0.062 nan 4.420 nan 0.000 0.262 166 P C 0.235 177.564 177.300 0.048 0.000 1.199 166 P CA 1.237 64.374 63.100 0.062 0.000 0.763 166 P CB 0.472 32.201 31.700 0.049 0.000 0.790 167 G N 2.201 111.026 108.800 0.042 0.000 2.194 167 G HA2 -0.158 3.808 3.960 0.010 0.000 0.236 167 G HA3 -0.158 3.808 3.960 0.010 0.000 0.236 167 G C 0.632 175.553 174.900 0.035 0.000 0.987 167 G CA -0.220 44.901 45.100 0.036 0.000 0.635 167 G HN 0.854 nan 8.290 nan 0.000 0.520 168 G N -0.768 108.056 108.800 0.041 0.000 2.653 168 G HA2 0.600 4.566 3.960 0.010 0.000 0.265 168 G HA3 0.600 4.566 3.960 0.010 0.000 0.265 168 G C -0.339 174.557 174.900 -0.007 0.000 1.237 168 G CA -0.077 45.046 45.100 0.040 0.000 0.946 168 G HN 0.617 nan 8.290 nan 0.000 0.522 169 L N -1.238 119.970 121.223 -0.025 0.000 2.286 169 L HA 0.758 5.104 4.340 0.010 0.000 0.265 169 L C -0.710 176.147 176.870 -0.022 0.000 1.012 169 L CA -0.984 53.802 54.840 -0.091 0.000 0.818 169 L CB 1.990 43.942 42.059 -0.178 0.000 1.337 169 L HN 0.434 nan 8.230 nan 0.000 0.438 170 L N 1.431 122.630 121.223 -0.040 0.000 2.482 170 L HA 0.630 4.976 4.340 0.010 0.000 0.269 170 L C -1.492 175.387 176.870 0.014 0.000 0.967 170 L CA -0.246 54.617 54.840 0.038 0.000 0.851 170 L CB 1.865 44.047 42.059 0.205 0.000 1.242 170 L HN 0.209 nan 8.230 nan 0.000 0.404 171 V N 6.915 126.845 119.914 0.028 0.000 2.284 171 V HA 0.505 4.630 4.120 0.010 0.000 0.274 171 V C -0.100 176.014 176.094 0.033 0.000 1.023 171 V CA -0.318 62.028 62.300 0.076 0.000 0.808 171 V CB 1.049 32.961 31.823 0.149 0.000 1.035 171 V HN 0.716 nan 8.190 nan 0.000 0.445 172 I N 4.359 124.944 120.570 0.026 0.000 2.689 172 I HA 0.803 4.979 4.170 0.010 0.000 0.299 172 I C -1.200 174.864 176.117 -0.087 0.000 1.059 172 I CA -0.243 61.036 61.300 -0.035 0.000 1.055 172 I CB 2.474 40.456 38.000 -0.030 0.000 1.243 172 I HN 0.744 nan 8.210 nan 0.000 0.425 173 D N 3.303 123.596 120.400 -0.179 0.000 2.652 173 D HA 0.618 5.264 4.640 0.010 0.000 0.285 173 D C -1.458 174.664 176.300 -0.296 0.000 1.173 173 D CA -0.394 53.415 54.000 -0.318 0.000 0.981 173 D CB 1.303 41.979 40.800 -0.206 0.000 1.440 173 D HN 0.691 nan 8.370 nan 0.000 0.485 174 H N -3.008 115.966 119.070 -0.160 0.000 3.085 174 H HA 0.532 5.093 4.556 0.009 0.000 0.356 174 H C -0.920 174.401 175.328 -0.012 0.000 1.178 174 H CA -1.183 54.827 56.048 -0.064 0.000 1.214 174 H CB 0.835 30.438 29.762 -0.265 0.000 1.881 174 H HN 0.497 nan 8.280 nan 0.000 0.538 175 K N 0.986 121.421 120.400 0.058 0.000 2.397 175 K HA 0.032 4.357 4.320 0.010 0.000 0.265 175 K C 0.139 176.450 176.600 -0.482 0.000 0.982 175 K CA -0.261 55.767 56.287 -0.431 0.000 0.931 175 K CB 0.345 32.400 32.500 -0.742 0.000 0.943 175 K HN 0.720 nan 8.250 nan 0.000 0.501 176 N N 3.195 121.585 118.700 -0.518 0.000 2.466 176 N HA -0.017 4.728 4.740 0.010 0.000 0.263 176 N C -0.550 174.860 175.510 -0.166 0.000 1.178 176 N CA 0.308 53.201 53.050 -0.262 0.000 0.983 176 N CB -0.118 38.112 38.487 -0.428 0.000 1.331 176 N HN 0.518 nan 8.380 nan 0.000 0.500 177 Y N 1.135 121.497 120.300 0.104 0.000 2.544 177 Y HA 0.043 4.598 4.550 0.009 0.000 0.286 177 Y C 1.438 177.373 175.900 0.058 0.000 1.141 177 Y CA 0.083 58.209 58.100 0.044 0.000 1.299 177 Y CB 0.238 38.711 38.460 0.022 0.000 1.030 177 Y HN 0.464 nan 8.280 nan 0.000 0.543 178 D N -1.214 119.333 120.400 0.244 0.000 2.097 178 D HA -0.222 4.424 4.640 0.010 0.000 0.197 178 D C 1.789 178.181 176.300 0.152 0.000 0.984 178 D CA 1.366 55.484 54.000 0.198 0.000 0.826 178 D CB -0.337 40.608 40.800 0.241 0.000 0.973 178 D HN 0.353 nan 8.370 nan 0.000 0.460 179 Y N 0.828 121.148 120.300 0.035 0.000 2.220 179 Y HA -0.084 4.471 4.550 0.009 0.000 0.291 179 Y C 1.893 177.782 175.900 -0.019 0.000 1.129 179 Y CA 1.145 59.236 58.100 -0.016 0.000 1.161 179 Y CB -0.027 38.381 38.460 -0.087 0.000 0.997 179 Y HN -0.068 nan 8.280 nan 0.000 0.522 180 I N -0.786 119.810 120.570 0.044 0.000 2.179 180 I HA -0.317 3.859 4.170 0.010 0.000 0.242 180 I C 2.009 178.094 176.117 -0.052 0.000 1.088 180 I CA 0.909 62.204 61.300 -0.009 0.000 1.357 180 I CB -0.442 37.625 38.000 0.111 0.000 1.051 180 I HN 0.239 nan 8.210 nan 0.000 0.409 181 L N 0.331 121.556 121.223 0.003 0.000 2.027 181 L HA -0.182 4.164 4.340 0.010 0.000 0.206 181 L C 2.834 179.658 176.870 -0.075 0.000 1.074 181 L CA 2.017 56.840 54.840 -0.029 0.000 0.745 181 L CB -0.994 41.066 42.059 0.002 0.000 0.898 181 L HN 0.300 nan 8.230 nan 0.000 0.433 182 S N -1.302 114.342 115.700 -0.094 0.000 2.353 182 S HA -0.223 4.253 4.470 0.010 0.000 0.222 182 S C 1.910 176.399 174.600 -0.185 0.000 1.035 182 S CA 2.125 60.252 58.200 -0.121 0.000 1.025 182 S CB -0.541 62.590 63.200 -0.115 0.000 0.902 182 S HN 0.582 nan 8.310 nan 0.000 0.440 183 T N -1.993 112.366 114.554 -0.325 0.000 3.188 183 T HA 0.426 4.782 4.350 0.010 0.000 0.250 183 T C 1.428 176.002 174.700 -0.209 0.000 1.077 183 T CA 0.944 62.857 62.100 -0.311 0.000 0.967 183 T CB -0.612 67.943 68.868 -0.522 0.000 1.006 183 T HN 1.113 nan 8.240 nan 0.000 0.552 184 G N 0.562 109.266 108.800 -0.160 0.000 2.216 184 G HA2 -0.299 3.667 3.960 0.010 0.000 0.269 184 G HA3 -0.299 3.667 3.960 0.010 0.000 0.269 184 G C 0.277 175.117 174.900 -0.100 0.000 0.981 184 G CA 0.415 45.451 45.100 -0.107 0.000 0.658 184 G HN 0.800 nan 8.290 nan 0.000 0.539 185 C N 0.106 119.326 119.300 -0.133 0.000 2.535 185 C HA 0.855 5.320 4.460 0.010 0.000 0.319 185 C C 0.801 175.754 174.990 -0.061 0.000 1.171 185 C CA -0.681 58.283 59.018 -0.090 0.000 1.394 185 C CB 1.160 28.855 27.740 -0.076 0.000 1.990 185 C HN 1.036 nan 8.230 nan 0.000 0.466 186 A N 3.667 126.479 122.820 -0.012 0.000 2.366 186 A HA 0.648 4.974 4.320 0.010 0.000 0.249 186 A C -2.388 175.243 177.584 0.078 0.000 1.084 186 A CA -0.628 51.426 52.037 0.028 0.000 0.794 186 A CB -0.216 18.758 19.000 -0.044 0.000 1.034 186 A HN 0.693 nan 8.150 nan 0.000 0.491 187 P HA 0.361 nan 4.420 nan 0.000 0.245 187 P C -2.736 174.495 177.300 -0.115 0.000 1.740 187 P CA -1.380 61.692 63.100 -0.046 0.000 1.125 187 P CB 0.160 31.670 31.700 -0.316 0.000 1.747 188 P HA 0.529 nan 4.420 nan 0.000 0.285 188 P C 0.025 177.296 177.300 -0.048 0.000 1.259 188 P CA 0.085 63.156 63.100 -0.048 0.000 0.794 188 P CB 0.868 32.555 31.700 -0.022 0.000 0.940 189 G N 1.923 110.700 108.800 -0.039 0.000 3.400 189 G HA2 0.135 4.101 3.960 0.010 0.000 0.679 189 G HA3 0.135 4.101 3.960 0.010 0.000 0.679 189 G C -0.244 174.633 174.900 -0.038 0.000 1.239 189 G CA -0.266 44.816 45.100 -0.031 0.000 1.049 189 G HN 0.738 nan 8.290 nan 0.000 0.539 190 K N 0.027 120.416 120.400 -0.018 0.000 3.338 190 K HA -0.212 4.113 4.320 0.010 0.000 0.292 190 K C 0.148 176.743 176.600 -0.009 0.000 1.268 190 K CA 0.945 57.227 56.287 -0.009 0.000 0.853 190 K CB -1.113 31.389 32.500 0.004 0.000 1.342 190 K HN 1.258 nan 8.250 nan 0.000 0.501 191 N N 2.110 120.813 118.700 0.005 0.000 2.415 191 N HA 0.092 4.837 4.740 0.010 0.000 0.250 191 N C 1.374 176.919 175.510 0.057 0.000 1.127 191 N CA -0.137 52.953 53.050 0.068 0.000 0.945 191 N CB 0.215 38.761 38.487 0.097 0.000 1.196 191 N HN 0.303 nan 8.380 nan 0.000 0.499 192 I N 2.541 123.115 120.570 0.007 0.000 2.151 192 I HA -0.353 3.823 4.170 0.010 0.000 0.243 192 I C 1.025 176.983 176.117 -0.264 0.000 1.080 192 I CA 1.572 62.770 61.300 -0.169 0.000 1.339 192 I CB -0.497 37.304 38.000 -0.332 0.000 1.039 192 I HN 0.512 nan 8.210 nan 0.000 0.409 193 Y N -0.791 119.356 120.300 -0.256 0.000 2.420 193 Y HA 0.019 4.576 4.550 0.011 0.000 0.292 193 Y C 0.184 175.504 175.900 -0.966 0.000 1.119 193 Y CA 0.005 57.682 58.100 -0.705 0.000 1.229 193 Y CB 0.181 37.925 38.460 -1.193 0.000 1.026 193 Y HN 0.048 nan 8.280 nan 0.000 0.554 194 Y N 0.856 121.170 120.300 0.025 0.000 2.373 194 Y HA 0.337 4.892 4.550 0.009 0.000 0.327 194 Y C -0.830 174.973 175.900 -0.163 0.000 1.036 194 Y CA -1.535 56.422 58.100 -0.239 0.000 1.265 194 Y CB 0.997 39.154 38.460 -0.505 0.000 1.108 194 Y HN -0.171 nan 8.280 nan 0.000 0.471 195 K N 0.682 121.058 120.400 -0.040 0.000 2.640 195 K HA 0.756 5.082 4.320 0.010 0.000 0.245 195 K C -1.332 175.256 176.600 -0.020 0.000 0.962 195 K CA -0.712 55.567 56.287 -0.013 0.000 0.896 195 K CB 2.076 34.571 32.500 -0.009 0.000 1.147 195 K HN 0.322 nan 8.250 nan 0.000 0.445 196 S N 1.947 117.649 115.700 0.003 0.000 2.571 196 S HA 0.174 4.650 4.470 0.010 0.000 0.284 196 S C -0.291 174.328 174.600 0.031 0.000 1.128 196 S CA -0.695 57.517 58.200 0.021 0.000 0.970 196 S CB 1.033 64.258 63.200 0.042 0.000 1.039 196 S HN 0.782 nan 8.310 nan 0.000 0.485 197 D N 3.689 124.104 120.400 0.025 0.000 2.371 197 D HA -0.010 4.636 4.640 0.010 0.000 0.234 197 D C 1.081 177.393 176.300 0.020 0.000 1.049 197 D CA 0.664 54.676 54.000 0.019 0.000 0.907 197 D CB -0.214 40.597 40.800 0.019 0.000 0.891 197 D HN 0.513 nan 8.370 nan 0.000 0.531 198 L N -0.992 120.252 121.223 0.036 0.000 2.575 198 L HA 0.200 4.546 4.340 0.010 0.000 0.228 198 L C 0.620 177.492 176.870 0.003 0.000 1.075 198 L CA -0.074 54.786 54.840 0.034 0.000 0.867 198 L CB -0.305 41.802 42.059 0.080 0.000 1.097 198 L HN -0.170 nan 8.230 nan 0.000 0.485 199 T N 1.191 115.771 114.554 0.044 0.000 2.891 199 T HA 0.009 4.365 4.350 0.010 0.000 0.258 199 T C 1.031 175.688 174.700 -0.072 0.000 0.942 199 T CA 0.161 62.289 62.100 0.046 0.000 1.200 199 T CB 0.250 69.210 68.868 0.153 0.000 0.922 199 T HN 0.017 nan 8.240 nan 0.000 0.585 200 K N 1.888 122.159 120.400 -0.214 0.000 2.432 200 K HA 0.107 4.433 4.320 0.010 0.000 0.196 200 K C 0.454 176.901 176.600 -0.254 0.000 1.038 200 K CA 0.353 56.442 56.287 -0.329 0.000 0.986 200 K CB 0.246 32.291 32.500 -0.758 0.000 0.782 200 K HN 0.767 nan 8.250 nan 0.000 0.485 201 D N -1.155 119.123 120.400 -0.202 0.000 2.769 201 D HA 0.303 4.948 4.640 0.010 0.000 0.219 201 D C -1.449 174.727 176.300 -0.206 0.000 1.245 201 D CA -0.516 53.380 54.000 -0.174 0.000 0.801 201 D CB 1.095 41.797 40.800 -0.164 0.000 1.598 201 D HN -0.107 nan 8.370 nan 0.000 0.485 202 I N 2.540 122.978 120.570 -0.219 0.000 2.571 202 I HA 0.294 4.469 4.170 0.010 0.000 0.286 202 I C -0.847 175.126 176.117 -0.241 0.000 1.134 202 I CA -0.726 60.373 61.300 -0.335 0.000 1.052 202 I CB 2.392 40.185 38.000 -0.344 0.000 1.237 202 I HN 0.326 nan 8.210 nan 0.000 0.435 203 T N 3.123 117.531 114.554 -0.243 0.000 2.821 203 T HA 0.309 4.665 4.350 0.010 0.000 0.307 203 T C 0.180 174.789 174.700 -0.152 0.000 1.034 203 T CA -0.511 61.493 62.100 -0.160 0.000 0.953 203 T CB 0.853 69.648 68.868 -0.122 0.000 0.968 203 T HN 0.446 nan 8.240 nan 0.000 0.462 204 T N 2.698 117.177 114.554 -0.125 0.000 2.907 204 T HA 0.416 4.772 4.350 0.010 0.000 0.298 204 T C 0.329 174.987 174.700 -0.070 0.000 1.017 204 T CA -0.422 61.620 62.100 -0.097 0.000 1.118 204 T CB 0.790 69.608 68.868 -0.084 0.000 0.948 204 T HN 0.431 nan 8.240 nan 0.000 0.531 205 S N 1.906 117.574 115.700 -0.052 0.000 2.789 205 S HA 0.437 4.913 4.470 0.010 0.000 0.286 205 S C -0.531 174.045 174.600 -0.041 0.000 1.153 205 S CA -0.691 57.483 58.200 -0.043 0.000 1.084 205 S CB 0.729 63.909 63.200 -0.033 0.000 1.036 205 S HN 0.506 nan 8.310 nan 0.000 0.484 206 V N 5.185 125.069 119.914 -0.049 0.000 2.370 206 V HA 0.492 4.618 4.120 0.010 0.000 0.279 206 V C -0.159 175.904 176.094 -0.051 0.000 1.029 206 V CA -0.705 61.559 62.300 -0.061 0.000 0.870 206 V CB 1.009 32.791 31.823 -0.070 0.000 0.984 206 V HN 0.735 nan 8.190 nan 0.000 0.451 207 L N 5.636 126.830 121.223 -0.047 0.000 2.295 207 L HA 0.736 5.081 4.340 0.010 0.000 0.281 207 L C 0.254 177.109 176.870 -0.024 0.000 1.018 207 L CA 0.151 54.975 54.840 -0.028 0.000 0.841 207 L CB 1.606 43.662 42.059 -0.004 0.000 1.218 207 L HN 0.769 nan 8.230 nan 0.000 0.424 208 T N 2.861 117.396 114.554 -0.033 0.000 2.795 208 T HA 0.576 4.932 4.350 0.010 0.000 0.282 208 T C -0.618 174.063 174.700 -0.032 0.000 0.980 208 T CA -0.546 61.537 62.100 -0.029 0.000 1.012 208 T CB 1.591 70.437 68.868 -0.038 0.000 0.936 208 T HN 0.595 nan 8.240 nan 0.000 0.457 209 V N 4.771 124.663 119.914 -0.036 0.000 2.417 209 V HA 0.486 4.612 4.120 0.010 0.000 0.291 209 V C 0.265 176.334 176.094 -0.042 0.000 1.024 209 V CA -0.511 61.750 62.300 -0.066 0.000 0.861 209 V CB 0.279 32.011 31.823 -0.150 0.000 0.985 209 V HN 1.216 nan 8.190 nan 0.000 0.436 210 N N 5.462 124.140 118.700 -0.036 0.000 2.705 210 N HA -0.239 4.507 4.740 0.010 0.000 0.255 210 N C 0.540 176.043 175.510 -0.011 0.000 1.008 210 N CA 0.916 53.953 53.050 -0.022 0.000 0.742 210 N CB -1.258 37.216 38.487 -0.022 0.000 0.906 210 N HN 1.007 nan 8.380 nan 0.000 0.541 211 N N -1.066 117.627 118.700 -0.013 0.000 2.714 211 N HA -0.257 4.489 4.740 0.010 0.000 0.250 211 N C -0.967 174.543 175.510 -0.001 0.000 1.117 211 N CA 1.594 54.639 53.050 -0.008 0.000 0.719 211 N CB -0.426 38.059 38.487 -0.004 0.000 1.081 211 N HN 0.637 nan 8.380 nan 0.000 0.557 212 K N -0.831 119.570 120.400 0.000 0.000 2.545 212 K HA 0.683 5.008 4.320 0.010 0.000 0.252 212 K C -0.409 176.184 176.600 -0.011 0.000 0.948 212 K CA -0.580 55.714 56.287 0.012 0.000 0.827 212 K CB 1.851 34.380 32.500 0.048 0.000 1.128 212 K HN 0.096 nan 8.250 nan 0.000 0.429 213 A N 2.850 125.634 122.820 -0.061 0.000 2.545 213 A HA -0.004 4.322 4.320 0.010 0.000 0.253 213 A C 0.165 177.610 177.584 -0.232 0.000 1.074 213 A CA 0.242 52.192 52.037 -0.145 0.000 0.760 213 A CB -0.326 18.555 19.000 -0.199 0.000 1.005 213 A HN 1.006 nan 8.150 nan 0.000 0.506 214 H N 1.803 120.697 119.070 -0.293 0.000 2.695 214 H HA 0.526 5.088 4.556 0.009 0.000 0.267 214 H C 0.153 175.270 175.328 -0.352 0.000 0.973 214 H CA 0.940 56.802 56.048 -0.310 0.000 1.223 214 H CB 0.308 30.001 29.762 -0.114 0.000 1.442 214 H HN 0.673 nan 8.280 nan 0.000 0.478 215 M N 0.705 120.175 119.600 -0.217 0.000 2.414 215 M HA 0.407 4.893 4.480 0.010 0.000 0.287 215 M C -2.096 174.116 176.300 -0.146 0.000 1.181 215 M CA -0.800 54.390 55.300 -0.183 0.000 0.933 215 M CB 2.160 34.753 32.600 -0.012 0.000 1.732 215 M HN -0.147 nan 8.290 nan 0.000 0.486 216 V N 3.044 122.886 119.914 -0.120 0.000 2.349 216 V HA 0.440 4.565 4.120 0.010 0.000 0.284 216 V C -0.457 175.681 176.094 0.073 0.000 1.014 216 V CA -0.413 61.848 62.300 -0.064 0.000 0.826 216 V CB 1.639 33.380 31.823 -0.138 0.000 1.009 216 V HN 0.903 nan 8.190 nan 0.000 0.431 217 T N 6.877 121.460 114.554 0.048 0.000 2.767 217 T HA 0.597 4.953 4.350 0.010 0.000 0.284 217 T C -0.346 174.390 174.700 0.060 0.000 0.973 217 T CA -0.214 61.935 62.100 0.082 0.000 0.996 217 T CB 0.575 69.464 68.868 0.036 0.000 0.927 217 T HN 0.301 nan 8.240 nan 0.000 0.456 218 L N 3.829 125.128 121.223 0.127 0.000 2.333 218 L HA 0.477 4.823 4.340 0.010 0.000 0.280 218 L C -0.639 176.163 176.870 -0.113 0.000 1.004 218 L CA -0.886 53.923 54.840 -0.051 0.000 0.820 218 L CB 1.689 43.710 42.059 -0.063 0.000 1.247 218 L HN 0.657 nan 8.230 nan 0.000 0.416 219 D N 2.873 123.122 120.400 -0.252 0.000 2.412 219 D HA 0.403 5.048 4.640 0.010 0.000 0.224 219 D C -0.779 175.274 176.300 -0.413 0.000 1.093 219 D CA -0.139 53.734 54.000 -0.211 0.000 0.850 219 D CB 0.724 41.441 40.800 -0.139 0.000 1.046 219 D HN 0.159 nan 8.370 nan 0.000 0.507 220 Y N 0.864 120.879 120.300 -0.476 0.000 2.354 220 Y HA 0.508 5.064 4.550 0.010 0.000 0.322 220 Y C 0.875 176.428 175.900 -0.578 0.000 1.253 220 Y CA -0.538 57.153 58.100 -0.681 0.000 1.272 220 Y CB 1.579 39.184 38.460 -1.425 0.000 1.255 220 Y HN 0.137 nan 8.280 nan 0.000 0.500 221 T N 2.075 116.493 114.554 -0.227 0.000 3.008 221 T HA 0.371 4.726 4.350 0.010 0.000 0.328 221 T C -1.251 173.412 174.700 -0.061 0.000 1.020 221 T CA -0.542 61.487 62.100 -0.117 0.000 1.043 221 T CB 0.370 69.157 68.868 -0.135 0.000 1.010 221 T HN 0.284 nan 8.240 nan 0.000 0.466 222 V N 4.141 124.100 119.914 0.075 0.000 2.370 222 V HA 0.377 4.503 4.120 0.010 0.000 0.279 222 V C 0.469 176.692 176.094 0.214 0.000 1.029 222 V CA -0.765 61.632 62.300 0.162 0.000 0.870 222 V CB 1.615 33.619 31.823 0.301 0.000 0.984 222 V HN 0.790 nan 8.190 nan 0.000 0.451 223 Q N 4.603 124.488 119.800 0.141 0.000 2.324 223 Q HA 0.264 4.610 4.340 0.010 0.000 0.257 223 Q C -0.566 175.570 176.000 0.226 0.000 1.080 223 Q CA -0.484 55.474 55.803 0.259 0.000 0.907 223 Q CB 1.046 29.860 28.738 0.127 0.000 1.274 223 Q HN 0.739 nan 8.270 nan 0.000 0.434 224 V N 3.685 123.743 119.914 0.239 0.000 2.408 224 V HA 0.377 4.502 4.120 0.010 0.000 0.267 224 V C -2.142 174.032 176.094 0.134 0.000 1.047 224 V CA -2.110 60.288 62.300 0.164 0.000 0.937 224 V CB 0.120 32.028 31.823 0.143 0.000 0.999 224 V HN 0.726 nan 8.190 nan 0.000 0.472 225 P HA 0.224 nan 4.420 nan 0.000 0.263 225 P C 1.085 178.430 177.300 0.074 0.000 1.162 225 P CA 1.989 65.142 63.100 0.089 0.000 0.758 225 P CB 0.388 32.133 31.700 0.075 0.000 0.773 226 G N 2.679 111.517 108.800 0.064 0.000 4.013 226 G HA2 -0.071 3.895 3.960 0.010 0.000 0.255 226 G HA3 -0.071 3.895 3.960 0.010 0.000 0.255 226 G C 0.617 175.539 174.900 0.037 0.000 1.765 226 G CA 0.424 45.552 45.100 0.047 0.000 1.396 226 G HN 1.112 nan 8.290 nan 0.000 0.605 227 A N 0.304 123.140 122.820 0.028 0.000 2.771 227 A HA 0.384 4.710 4.320 0.010 0.000 0.294 227 A C 1.904 179.477 177.584 -0.017 0.000 1.500 227 A CA 2.052 54.084 52.037 -0.008 0.000 0.829 227 A CB -1.585 17.401 19.000 -0.023 0.000 0.998 227 A HN 3.143 nan 8.150 nan 0.000 0.526 228 G N -1.088 107.711 108.800 -0.002 0.000 2.846 228 G HA2 0.026 3.992 3.960 0.010 0.000 0.225 228 G HA3 0.026 3.992 3.960 0.010 0.000 0.225 228 G C 0.111 175.015 174.900 0.006 0.000 1.285 228 G CA 0.622 45.720 45.100 -0.003 0.000 1.055 228 G HN 1.998 nan 8.290 nan 0.000 0.579 229 R N 1.533 122.035 120.500 0.005 0.000 2.652 229 R HA 0.483 4.829 4.340 0.010 0.000 0.272 229 R C 0.135 176.446 176.300 0.017 0.000 1.162 229 R CA 0.473 56.580 56.100 0.010 0.000 1.199 229 R CB -0.306 29.998 30.300 0.007 0.000 1.166 229 R HN 0.776 nan 8.270 nan 0.000 0.597 230 D N -0.597 119.814 120.400 0.019 0.000 2.520 230 D HA 0.175 4.820 4.640 0.010 0.000 0.243 230 D C 0.385 176.703 176.300 0.029 0.000 1.160 230 D CA 0.476 54.491 54.000 0.024 0.000 0.877 230 D CB 0.168 40.981 40.800 0.021 0.000 1.150 230 D HN 0.852 nan 8.370 nan 0.000 0.494 231 G N 2.130 110.953 108.800 0.039 0.000 2.290 231 G HA2 0.139 4.105 3.960 0.010 0.000 0.270 231 G HA3 0.139 4.105 3.960 0.010 0.000 0.270 231 G C 0.001 174.931 174.900 0.050 0.000 0.891 231 G CA 0.017 45.147 45.100 0.050 0.000 1.321 231 G HN 1.094 nan 8.290 nan 0.000 0.425 232 A N 2.927 125.776 122.820 0.049 0.000 2.374 232 A HA 0.922 5.247 4.320 0.010 0.000 0.305 232 A C -1.792 175.801 177.584 0.015 0.000 1.053 232 A CA -1.524 50.529 52.037 0.027 0.000 0.726 232 A CB 1.770 20.770 19.000 0.000 0.000 1.229 232 A HN 0.319 nan 8.150 nan 0.000 0.431 233 P HA 0.426 nan 4.420 nan 0.000 0.269 233 P C 0.326 177.315 177.300 -0.518 0.000 1.217 233 P CA 0.901 63.907 63.100 -0.156 0.000 0.783 233 P CB 0.598 32.269 31.700 -0.048 0.000 0.898 234 G N 0.601 108.583 108.800 -1.362 0.000 2.648 234 G HA2 0.270 4.236 3.960 0.010 0.000 0.317 234 G HA3 0.270 4.236 3.960 0.010 0.000 0.317 234 G C -1.026 173.403 174.900 -0.786 0.000 1.216 234 G CA -0.903 43.653 45.100 -0.906 0.000 1.210 234 G HN 0.263 nan 8.290 nan 0.000 0.583 235 F N 0.629 120.600 119.950 0.035 0.000 2.679 235 F HA 0.886 5.419 4.527 0.009 0.000 0.341 235 F C 0.663 176.498 175.800 0.060 0.000 1.095 235 F CA -1.233 56.797 58.000 0.049 0.000 1.004 235 F CB 1.622 40.649 39.000 0.044 0.000 1.388 235 F HN 0.426 nan 8.300 nan 0.000 0.505 236 S N 0.692 116.568 115.700 0.293 0.000 2.480 236 S HA 0.532 5.008 4.470 0.010 0.000 0.286 236 S C -1.030 173.710 174.600 0.235 0.000 1.180 236 S CA -0.783 57.557 58.200 0.234 0.000 1.075 236 S CB 0.214 63.561 63.200 0.246 0.000 0.996 236 S HN 0.591 nan 8.310 nan 0.000 0.487 237 K N 3.700 124.214 120.400 0.190 0.000 2.316 237 K HA 0.687 5.013 4.320 0.010 0.000 0.251 237 K C -0.978 175.726 176.600 0.174 0.000 0.934 237 K CA -0.692 55.644 56.287 0.081 0.000 0.802 237 K CB 1.429 33.958 32.500 0.047 0.000 1.171 237 K HN 0.651 nan 8.250 nan 0.000 0.426 238 F N -1.248 118.739 119.950 0.061 0.000 2.831 238 F HA 0.615 5.148 4.527 0.010 0.000 0.318 238 F C -1.388 174.465 175.800 0.088 0.000 1.174 238 F CA -1.380 56.632 58.000 0.021 0.000 0.918 238 F CB 1.502 40.466 39.000 -0.059 0.000 1.364 238 F HN 0.515 nan 8.300 nan 0.000 0.475 239 R N 1.786 122.455 120.500 0.280 0.000 2.548 239 R HA 0.709 5.055 4.340 0.010 0.000 0.280 239 R C -2.657 173.784 176.300 0.234 0.000 1.061 239 R CA -0.671 55.567 56.100 0.229 0.000 0.915 239 R CB 2.054 32.408 30.300 0.090 0.000 1.210 239 R HN 0.723 nan 8.270 nan 0.000 0.442 240 L N 1.933 123.350 121.223 0.323 0.000 2.346 240 L HA 0.557 4.902 4.340 0.010 0.000 0.274 240 L C -0.527 176.387 176.870 0.074 0.000 1.007 240 L CA -0.567 54.343 54.840 0.116 0.000 0.818 240 L CB 2.244 44.380 42.059 0.129 0.000 1.284 240 L HN 0.773 nan 8.230 nan 0.000 0.424 241 S N 2.392 117.994 115.700 -0.164 0.000 2.502 241 S HA 0.782 5.258 4.470 0.010 0.000 0.304 241 S C -1.072 173.360 174.600 -0.280 0.000 1.097 241 S CA -0.527 57.639 58.200 -0.056 0.000 1.045 241 S CB 1.236 64.431 63.200 -0.008 0.000 1.019 241 S HN 0.349 nan 8.310 nan 0.000 0.481 242 Y N 0.191 120.452 120.300 -0.064 0.000 2.630 242 Y HA 0.541 5.097 4.550 0.011 0.000 0.337 242 Y C -0.682 175.123 175.900 -0.159 0.000 1.051 242 Y CA -1.355 56.702 58.100 -0.072 0.000 1.121 242 Y CB 1.023 39.502 38.460 0.032 0.000 1.299 242 Y HN 0.670 nan 8.280 nan 0.000 0.498 243 Y N 3.841 124.073 120.300 -0.113 0.000 2.330 243 Y HA 0.406 4.963 4.550 0.012 0.000 0.336 243 Y C -2.434 173.082 175.900 -0.641 0.000 1.036 243 Y CA -2.934 54.961 58.100 -0.342 0.000 1.125 243 Y CB 1.633 39.880 38.460 -0.356 0.000 1.194 243 Y HN 0.212 nan 8.280 nan 0.000 0.469 244 P HA 0.124 nan 4.420 nan 0.000 0.247 244 P C -1.349 175.799 177.300 -0.252 0.000 1.756 244 P CA 0.109 62.568 63.100 -1.068 0.000 1.117 244 P CB -0.570 30.691 31.700 -0.733 0.000 1.869 245 H N 1.039 120.248 119.070 0.231 0.000 2.899 245 H HA 0.149 4.711 4.556 0.009 0.000 0.303 245 H C 0.425 175.790 175.328 0.061 0.000 1.042 245 H CA -0.027 56.164 56.048 0.237 0.000 1.479 245 H CB 0.260 30.089 29.762 0.112 0.000 1.493 245 H HN 0.371 nan 8.280 nan 0.000 0.534 246 C N 4.719 124.157 119.300 0.230 0.000 2.405 246 C HA 0.004 4.470 4.460 0.010 0.000 0.365 246 C C 1.901 176.978 174.990 0.144 0.000 1.233 246 C CA -0.769 58.355 59.018 0.175 0.000 2.230 246 C CB 0.656 28.500 27.740 0.173 0.000 2.443 246 C HN 0.823 nan 8.230 nan 0.000 0.556 247 L N 3.792 125.104 121.223 0.147 0.000 1.965 247 L HA -0.225 4.121 4.340 0.010 0.000 0.226 247 L C 2.537 179.508 176.870 0.167 0.000 1.083 247 L CA 2.838 57.746 54.840 0.113 0.000 0.790 247 L CB -1.600 40.343 42.059 -0.193 0.000 0.898 247 L HN 0.864 nan 8.230 nan 0.000 0.439 248 A N -1.441 121.444 122.820 0.110 0.000 1.870 248 A HA -0.369 3.956 4.320 0.010 0.000 0.219 248 A C 2.549 180.209 177.584 0.126 0.000 1.224 248 A CA 3.269 55.362 52.037 0.093 0.000 0.650 248 A CB -1.566 17.484 19.000 0.082 0.000 0.836 248 A HN 0.628 nan 8.150 nan 0.000 0.454 249 S N -2.001 113.799 115.700 0.167 0.000 2.359 249 S HA -0.185 4.291 4.470 0.010 0.000 0.224 249 S C 1.778 176.504 174.600 0.209 0.000 1.035 249 S CA 1.839 60.153 58.200 0.189 0.000 1.018 249 S CB -0.516 62.835 63.200 0.252 0.000 0.876 249 S HN 0.510 nan 8.310 nan 0.000 0.448 250 F N 1.864 121.884 119.950 0.116 0.000 2.113 250 F HA -0.027 4.506 4.527 0.010 0.000 0.297 250 F C 2.578 178.497 175.800 0.198 0.000 1.103 250 F CA 1.918 59.970 58.000 0.086 0.000 1.248 250 F CB -1.111 37.906 39.000 0.028 0.000 0.999 250 F HN 0.166 nan 8.300 nan 0.000 0.475 251 T N 0.247 115.059 114.554 0.431 0.000 2.565 251 T HA -0.360 3.996 4.350 0.010 0.000 0.265 251 T C 1.918 176.583 174.700 -0.058 0.000 1.082 251 T CA 2.138 64.319 62.100 0.134 0.000 1.173 251 T CB -0.598 68.205 68.868 -0.109 0.000 0.864 251 T HN 0.571 nan 8.240 nan 0.000 0.425 252 E N 0.516 120.693 120.200 -0.037 0.000 2.017 252 E HA -0.169 4.186 4.350 0.010 0.000 0.193 252 E C 2.367 178.943 176.600 -0.041 0.000 0.997 252 E CA 1.213 57.588 56.400 -0.041 0.000 0.804 252 E CB -0.461 29.233 29.700 -0.009 0.000 0.757 252 E HN 0.273 nan 8.360 nan 0.000 0.448 253 L N 1.368 122.553 121.223 -0.065 0.000 1.997 253 L HA -0.188 4.158 4.340 0.010 0.000 0.216 253 L C 2.653 179.388 176.870 -0.225 0.000 1.074 253 L CA 1.783 56.539 54.840 -0.140 0.000 0.763 253 L CB -1.181 40.762 42.059 -0.192 0.000 0.890 253 L HN 0.256 nan 8.230 nan 0.000 0.434 254 V N -0.974 118.734 119.914 -0.344 0.000 2.295 254 V HA -0.377 3.749 4.120 0.010 0.000 0.246 254 V C 2.614 178.753 176.094 0.075 0.000 1.049 254 V CA 2.211 64.350 62.300 -0.268 0.000 1.024 254 V CB -0.141 31.554 31.823 -0.213 0.000 0.648 254 V HN 0.665 nan 8.190 nan 0.000 0.447 255 Q N -0.360 119.529 119.800 0.148 0.000 2.030 255 Q HA -0.305 4.040 4.340 0.010 0.000 0.204 255 Q C 2.250 178.347 176.000 0.161 0.000 0.986 255 Q CA 2.495 58.422 55.803 0.207 0.000 0.843 255 Q CB -0.322 28.472 28.738 0.094 0.000 0.904 255 Q HN 0.833 nan 8.270 nan 0.000 0.420 256 E N -0.374 119.858 120.200 0.054 0.000 2.273 256 E HA -0.243 4.113 4.350 0.010 0.000 0.198 256 E C 1.599 178.199 176.600 0.001 0.000 1.002 256 E CA 0.889 57.305 56.400 0.025 0.000 0.828 256 E CB -0.087 29.610 29.700 -0.005 0.000 0.747 256 E HN 0.410 nan 8.360 nan 0.000 0.491 257 A N 0.247 123.043 122.820 -0.040 0.000 1.969 257 A HA -0.099 4.226 4.320 0.010 0.000 0.218 257 A C 1.581 179.007 177.584 -0.264 0.000 1.169 257 A CA 0.910 52.831 52.037 -0.193 0.000 0.635 257 A CB -0.597 18.196 19.000 -0.344 0.000 0.810 257 A HN 0.378 nan 8.150 nan 0.000 0.445 258 F N -0.509 119.418 119.950 -0.037 0.000 2.797 258 F HA 0.319 4.855 4.527 0.015 0.000 0.302 258 F C 1.817 177.611 175.800 -0.008 0.000 1.130 258 F CA 0.694 58.683 58.000 -0.019 0.000 1.387 258 F CB 0.023 39.016 39.000 -0.012 0.000 1.107 258 F HN 0.361 nan 8.300 nan 0.000 0.577 259 G N 0.070 108.932 108.800 0.104 0.000 2.143 259 G HA2 -0.103 3.863 3.960 0.010 0.000 0.248 259 G HA3 -0.103 3.863 3.960 0.010 0.000 0.248 259 G C 1.293 176.242 174.900 0.081 0.000 0.991 259 G CA 0.132 45.273 45.100 0.068 0.000 0.689 259 G HN 1.081 nan 8.290 nan 0.000 0.522 260 G N -0.567 108.299 108.800 0.110 0.000 2.304 260 G HA2 -0.286 3.680 3.960 0.010 0.000 0.252 260 G HA3 -0.286 3.680 3.960 0.010 0.000 0.252 260 G C 0.656 175.602 174.900 0.076 0.000 1.014 260 G CA 0.909 46.058 45.100 0.080 0.000 0.619 260 G HN 1.643 nan 8.290 nan 0.000 0.525 261 R N 0.672 121.230 120.500 0.096 0.000 2.893 261 R HA 0.522 4.868 4.340 0.010 0.000 0.243 261 R C 0.331 176.665 176.300 0.056 0.000 1.481 261 R CA 0.398 56.540 56.100 0.071 0.000 1.250 261 R CB -0.683 29.662 30.300 0.076 0.000 1.213 261 R HN 1.104 nan 8.270 nan 0.000 0.609 262 C N -1.247 118.045 119.300 -0.013 0.000 3.197 262 C HA 0.300 4.766 4.460 0.010 0.000 0.343 262 C C -1.286 173.637 174.990 -0.112 0.000 1.291 262 C CA -1.233 57.696 59.018 -0.149 0.000 1.191 262 C CB 1.921 29.425 27.740 -0.393 0.000 1.444 262 C HN 0.723 nan 8.230 nan 0.000 0.468 263 Q N 1.188 120.894 119.800 -0.157 0.000 2.325 263 Q HA 0.428 4.773 4.340 0.010 0.000 0.262 263 Q C -0.970 174.973 176.000 -0.094 0.000 0.968 263 Q CA -0.158 55.597 55.803 -0.080 0.000 0.877 263 Q CB 1.218 29.919 28.738 -0.061 0.000 1.253 263 Q HN 0.799 nan 8.270 nan 0.000 0.448 264 H N 1.139 120.147 119.070 -0.104 0.000 2.472 264 H HA 0.497 5.058 4.556 0.009 0.000 0.338 264 H C -1.357 173.928 175.328 -0.072 0.000 1.133 264 H CA -0.101 55.888 56.048 -0.099 0.000 1.216 264 H CB 1.917 31.630 29.762 -0.083 0.000 1.497 264 H HN 0.555 nan 8.280 nan 0.000 0.500 265 S N 3.985 119.559 115.700 -0.210 0.000 2.626 265 S HA 0.290 4.766 4.470 0.010 0.000 0.275 265 S C -1.644 172.887 174.600 -0.116 0.000 1.175 265 S CA -0.605 57.586 58.200 -0.014 0.000 0.982 265 S CB 0.918 64.123 63.200 0.008 0.000 1.093 265 S HN 0.450 nan 8.310 nan 0.000 0.472 266 V N 6.781 126.691 119.914 -0.007 0.000 2.513 266 V HA 0.736 4.861 4.120 0.010 0.000 0.299 266 V C -0.979 175.178 176.094 0.105 0.000 1.035 266 V CA -0.481 61.779 62.300 -0.066 0.000 0.889 266 V CB 1.355 33.049 31.823 -0.216 0.000 0.988 266 V HN 0.874 nan 8.190 nan 0.000 0.440 267 L N 5.184 126.468 121.223 0.101 0.000 2.313 267 L HA 0.743 5.089 4.340 0.010 0.000 0.268 267 L C 1.274 178.240 176.870 0.160 0.000 1.010 267 L CA 0.149 55.057 54.840 0.114 0.000 0.814 267 L CB 1.761 43.783 42.059 -0.061 0.000 1.304 267 L HN 0.705 nan 8.230 nan 0.000 0.441 268 G N -0.884 108.010 108.800 0.157 0.000 2.561 268 G HA2 -0.052 3.913 3.960 0.010 0.000 0.208 268 G HA3 -0.052 3.913 3.960 0.010 0.000 0.208 268 G C -0.145 174.637 174.900 -0.198 0.000 1.510 268 G CA 0.218 45.341 45.100 0.039 0.000 0.941 268 G HN 0.594 nan 8.290 nan 0.000 0.478 269 D N 0.023 120.368 120.400 -0.091 0.000 3.123 269 D HA 0.403 5.048 4.640 0.010 0.000 0.305 269 D C -0.478 175.740 176.300 -0.137 0.000 1.373 269 D CA -0.667 53.216 54.000 -0.195 0.000 0.889 269 D CB -0.618 40.200 40.800 0.029 0.000 1.070 269 D HN 0.263 nan 8.370 nan 0.000 0.494 270 F N -0.524 119.252 119.950 -0.289 0.000 2.972 270 F HA -0.295 4.238 4.527 0.009 0.000 0.298 270 F C 0.536 176.141 175.800 -0.324 0.000 0.841 270 F CA 0.457 58.150 58.000 -0.512 0.000 1.302 270 F CB -1.186 37.480 39.000 -0.557 0.000 1.364 270 F HN -0.008 nan 8.300 nan 0.000 0.530 271 K N -0.744 119.625 120.400 -0.052 0.000 2.536 271 K HA 0.487 4.813 4.320 0.010 0.000 0.269 271 K C -2.818 173.817 176.600 0.058 0.000 0.965 271 K CA -2.042 54.241 56.287 -0.006 0.000 0.860 271 K CB 2.487 34.946 32.500 -0.069 0.000 1.423 271 K HN -0.388 nan 8.250 nan 0.000 0.438 272 P HA -0.055 nan 4.420 nan 0.000 0.265 272 P C -1.415 175.989 177.300 0.174 0.000 1.193 272 P CA 0.223 63.392 63.100 0.114 0.000 0.765 272 P CB 0.128 31.873 31.700 0.075 0.000 0.823 273 Y N 4.091 124.443 120.300 0.086 0.000 2.328 273 Y HA 0.397 4.953 4.550 0.010 0.000 0.336 273 Y C -0.086 175.871 175.900 0.095 0.000 0.960 273 Y CA -1.031 57.148 58.100 0.131 0.000 1.134 273 Y CB 1.286 39.885 38.460 0.232 0.000 1.166 273 Y HN 0.290 nan 8.280 nan 0.000 0.464 274 R N 6.128 126.259 120.500 -0.614 0.000 2.387 274 R HA 0.549 4.895 4.340 0.010 0.000 0.314 274 R C -3.124 172.709 176.300 -0.779 0.000 0.958 274 R CA -2.077 53.716 56.100 -0.512 0.000 0.846 274 R CB 1.181 31.345 30.300 -0.227 0.000 1.147 274 R HN 0.422 nan 8.270 nan 0.000 0.447 275 P HA -0.054 nan 4.420 nan 0.000 0.264 275 P C 0.719 177.924 177.300 -0.157 0.000 1.179 275 P CA 1.326 64.258 63.100 -0.279 0.000 0.763 275 P CB 0.450 32.106 31.700 -0.074 0.000 0.806 276 G N 0.776 109.557 108.800 -0.032 0.000 2.153 276 G HA2 -0.281 3.685 3.960 0.010 0.000 0.252 276 G HA3 -0.281 3.685 3.960 0.010 0.000 0.252 276 G C 0.194 175.092 174.900 -0.004 0.000 0.994 276 G CA 0.095 45.201 45.100 0.010 0.000 0.698 276 G HN 0.757 nan 8.290 nan 0.000 0.521 277 Q N -0.152 119.626 119.800 -0.037 0.000 2.354 277 Q HA 0.658 5.004 4.340 0.010 0.000 0.244 277 Q C 1.733 177.780 176.000 0.078 0.000 0.969 277 Q CA 0.415 56.218 55.803 0.000 0.000 0.885 277 Q CB 0.996 29.712 28.738 -0.036 0.000 1.241 277 Q HN 0.672 nan 8.270 nan 0.000 0.461 278 A N 4.128 126.994 122.820 0.077 0.000 1.835 278 A HA -0.202 4.124 4.320 0.010 0.000 0.215 278 A C 0.636 178.279 177.584 0.097 0.000 1.199 278 A CA 1.068 53.152 52.037 0.079 0.000 0.615 278 A CB -0.984 18.058 19.000 0.070 0.000 0.838 278 A HN 0.844 nan 8.150 nan 0.000 0.444 279 Y N 0.615 120.921 120.300 0.009 0.000 2.717 279 Y HA 0.277 4.832 4.550 0.009 0.000 0.330 279 Y C -0.348 175.544 175.900 -0.015 0.000 1.217 279 Y CA 0.070 58.161 58.100 -0.015 0.000 1.506 279 Y CB 0.415 38.872 38.460 -0.005 0.000 1.268 279 Y HN 0.046 nan 8.280 nan 0.000 0.561 280 V N 9.877 129.356 119.914 -0.725 0.000 2.333 280 V HA 0.287 4.412 4.120 0.010 0.000 0.274 280 V C -1.944 173.493 176.094 -1.095 0.000 1.028 280 V CA -1.760 60.117 62.300 -0.706 0.000 0.851 280 V CB 0.869 32.252 31.823 -0.734 0.000 1.000 280 V HN 0.713 nan 8.190 nan 0.000 0.456 281 P HA 0.204 nan 4.420 nan 0.000 0.277 281 P C 0.568 177.409 177.300 -0.766 0.000 1.240 281 P CA -0.286 62.359 63.100 -0.758 0.000 0.798 281 P CB 1.631 32.947 31.700 -0.640 0.000 0.979 282 C N 1.631 120.556 119.300 -0.626 0.000 2.522 282 C HA 0.127 4.593 4.460 0.010 0.000 0.280 282 C C 0.692 175.116 174.990 -0.943 0.000 1.303 282 C CA 0.578 59.165 59.018 -0.718 0.000 1.709 282 C CB -1.060 26.312 27.740 -0.613 0.000 2.071 282 C HN 0.488 nan 8.230 nan 0.000 0.492 283 Y N -1.885 118.113 120.300 -0.504 0.000 2.621 283 Y HA 0.537 5.092 4.550 0.009 0.000 0.334 283 Y C -0.408 175.089 175.900 -0.673 0.000 1.074 283 Y CA -0.910 56.907 58.100 -0.472 0.000 1.149 283 Y CB 0.868 39.149 38.460 -0.298 0.000 1.302 283 Y HN -0.018 nan 8.280 nan 0.000 0.501 284 F N 2.531 122.297 119.950 -0.306 0.000 2.500 284 F HA 0.387 4.920 4.527 0.009 0.000 0.349 284 F C -0.831 174.753 175.800 -0.361 0.000 1.127 284 F CA -0.917 56.855 58.000 -0.380 0.000 0.998 284 F CB 0.920 39.673 39.000 -0.412 0.000 1.237 284 F HN 0.135 nan 8.300 nan 0.000 0.439 285 I N 4.134 124.608 120.570 -0.161 0.000 2.347 285 I HA 0.094 4.270 4.170 0.010 0.000 0.294 285 I C 0.260 176.416 176.117 0.066 0.000 1.090 285 I CA -0.047 61.129 61.300 -0.208 0.000 1.314 285 I CB -0.266 37.378 38.000 -0.594 0.000 1.423 285 I HN 0.548 nan 8.210 nan 0.000 0.503 286 H N 5.211 124.217 119.070 -0.107 0.000 2.705 286 H HA 0.397 4.958 4.556 0.009 0.000 0.291 286 H C -0.485 174.783 175.328 -0.099 0.000 1.085 286 H CA -0.627 55.365 56.048 -0.092 0.000 1.357 286 H CB 1.865 31.635 29.762 0.014 0.000 1.419 286 H HN 0.288 nan 8.280 nan 0.000 0.462 287 V N 6.020 125.901 119.914 -0.055 0.000 2.472 287 V HA 0.217 4.343 4.120 0.010 0.000 0.290 287 V C -0.130 175.834 176.094 -0.217 0.000 1.037 287 V CA -0.614 61.664 62.300 -0.038 0.000 0.908 287 V CB 1.851 33.722 31.823 0.080 0.000 0.985 287 V HN 0.571 nan 8.190 nan 0.000 0.454 288 L N 4.200 125.291 121.223 -0.220 0.000 2.401 288 L HA 0.620 4.965 4.340 0.010 0.000 0.266 288 L C -0.517 176.137 176.870 -0.360 0.000 0.991 288 L CA -0.834 53.784 54.840 -0.369 0.000 0.818 288 L CB 2.131 43.875 42.059 -0.525 0.000 1.321 288 L HN 0.683 nan 8.230 nan 0.000 0.413 289 K N 3.307 123.493 120.400 -0.356 0.000 2.521 289 K HA 0.267 4.593 4.320 0.010 0.000 0.248 289 K C -0.465 175.968 176.600 -0.278 0.000 0.978 289 K CA -0.460 55.679 56.287 -0.247 0.000 0.947 289 K CB 1.034 33.459 32.500 -0.125 0.000 1.165 289 K HN 0.428 nan 8.250 nan 0.000 0.445 290 K N 2.849 123.096 120.400 -0.255 0.000 2.379 290 K HA 0.010 4.335 4.320 0.010 0.000 0.284 290 K C 0.232 176.818 176.600 -0.022 0.000 1.044 290 K CA 0.546 56.759 56.287 -0.123 0.000 0.974 290 K CB 0.747 33.327 32.500 0.134 0.000 0.962 290 K HN 0.825 nan 8.250 nan 0.000 0.474 291 T N 0.460 115.012 114.554 -0.004 0.000 2.985 291 T HA 0.308 4.664 4.350 0.010 0.000 0.254 291 T C 0.449 175.172 174.700 0.039 0.000 1.021 291 T CA 0.383 62.492 62.100 0.014 0.000 0.957 291 T CB 0.418 69.288 68.868 0.004 0.000 1.047 291 T HN 0.658 nan 8.240 nan 0.000 0.511 292 G N 0.000 108.839 108.800 0.065 0.000 5.446 292 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 292 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 292 G CA 0.000 45.142 45.100 0.070 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925