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 2xq9_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 STSYDANVTL 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 0.000 177.212 177.300 -0.146 0.000 1.155 7 P CA 0.000 63.148 63.100 0.080 0.000 0.800 7 P CB 0.000 31.759 31.700 0.098 0.000 0.726 8 P HA 0.215 nan 4.420 nan 0.000 0.274 8 P C -2.399 174.356 177.300 -0.908 0.000 1.231 8 P CA -1.528 60.651 63.100 -1.535 0.000 0.790 8 P CB -0.271 30.847 31.700 -0.970 0.000 0.951 9 P HA 0.221 nan 4.420 nan 0.000 0.276 9 P C 0.059 177.162 177.300 -0.327 0.000 1.264 9 P CA -0.141 62.696 63.100 -0.438 0.000 0.769 9 P CB 0.048 31.585 31.700 -0.271 0.000 0.840 10 I N 2.792 123.235 120.570 -0.212 0.000 2.800 10 I HA 0.035 4.212 4.170 0.011 0.000 0.309 10 I C 1.499 177.551 176.117 -0.108 0.000 1.182 10 I CA -0.097 61.112 61.300 -0.152 0.000 1.794 10 I CB -0.761 37.176 38.000 -0.106 0.000 1.548 10 I HN 0.332 nan 8.210 nan 0.000 0.850 11 A N 4.552 127.304 122.820 -0.114 0.000 2.261 11 A HA 0.130 4.457 4.320 0.011 0.000 0.275 11 A C 1.021 178.575 177.584 -0.051 0.000 1.246 11 A CA 0.062 52.059 52.037 -0.067 0.000 0.810 11 A CB 0.230 19.193 19.000 -0.062 0.000 1.168 11 A HN 0.638 nan 8.150 nan 0.000 0.506 12 D N -1.545 118.835 120.400 -0.033 0.000 2.449 12 D HA 0.217 4.863 4.640 0.011 0.000 0.210 12 D C 0.177 176.462 176.300 -0.024 0.000 1.094 12 D CA 0.416 54.400 54.000 -0.027 0.000 0.846 12 D CB 0.620 41.409 40.800 -0.018 0.000 1.003 12 D HN 0.457 nan 8.370 nan 0.000 0.504 13 E N -0.474 119.713 120.200 -0.023 0.000 2.368 13 E HA 0.359 4.716 4.350 0.011 0.000 0.257 13 E C -2.614 173.974 176.600 -0.020 0.000 1.022 13 E CA -1.695 54.693 56.400 -0.019 0.000 0.886 13 E CB 0.223 29.917 29.700 -0.011 0.000 1.740 13 E HN -0.286 nan 8.360 nan 0.000 0.456 14 P HA 0.008 nan 4.420 nan 0.000 0.260 14 P C -0.320 176.980 177.300 0.001 0.000 1.185 14 P CA 0.051 63.146 63.100 -0.009 0.000 0.763 14 P CB -0.003 31.696 31.700 -0.002 0.000 0.776 15 L N 4.891 126.111 121.223 -0.005 0.000 2.456 15 L HA 0.165 4.511 4.340 0.011 0.000 0.277 15 L C 0.199 177.100 176.870 0.052 0.000 1.124 15 L CA 0.685 55.537 54.840 0.019 0.000 0.880 15 L CB -0.257 41.794 42.059 -0.015 0.000 1.192 15 L HN 0.208 nan 8.230 nan 0.000 0.463 16 T N 4.764 119.362 114.554 0.073 0.000 2.851 16 T HA 0.396 4.753 4.350 0.011 0.000 0.298 16 T C -0.391 174.395 174.700 0.143 0.000 0.977 16 T CA -0.180 61.972 62.100 0.086 0.000 1.126 16 T CB 0.389 69.301 68.868 0.073 0.000 0.916 16 T HN 0.421 nan 8.240 nan 0.000 0.529 17 V N 6.387 126.378 119.914 0.129 0.000 2.448 17 V HA 0.381 4.508 4.120 0.011 0.000 0.295 17 V C 0.035 176.222 176.094 0.155 0.000 1.025 17 V CA -1.062 61.346 62.300 0.179 0.000 0.859 17 V CB 1.788 33.670 31.823 0.097 0.000 0.988 17 V HN 0.786 nan 8.190 nan 0.000 0.431 18 N N 3.521 122.337 118.700 0.193 0.000 2.527 18 N HA 0.289 5.036 4.740 0.011 0.000 0.236 18 N C 0.225 175.833 175.510 0.164 0.000 0.999 18 N CA -0.165 52.977 53.050 0.153 0.000 0.935 18 N CB 1.857 40.423 38.487 0.132 0.000 1.132 18 N HN 0.835 nan 8.380 nan 0.000 0.511 19 T N -1.005 113.643 114.554 0.157 0.000 2.824 19 T HA 0.775 5.131 4.350 0.011 0.000 0.277 19 T C 0.606 175.442 174.700 0.227 0.000 0.975 19 T CA -0.825 61.381 62.100 0.177 0.000 0.966 19 T CB 1.821 70.797 68.868 0.181 0.000 1.054 19 T HN 0.427 nan 8.240 nan 0.000 0.533 20 G N 0.309 109.240 108.800 0.219 0.000 2.174 20 G HA2 0.444 4.411 3.960 0.011 0.000 0.312 20 G HA3 0.444 4.411 3.960 0.011 0.000 0.312 20 G C -1.285 173.730 174.900 0.191 0.000 1.663 20 G CA -0.990 44.265 45.100 0.259 0.000 0.920 20 G HN 0.860 nan 8.290 nan 0.000 0.664 21 I N 1.790 122.444 120.570 0.140 0.000 2.377 21 I HA 0.369 4.545 4.170 0.011 0.000 0.293 21 I C -0.866 175.552 176.117 0.502 0.000 0.987 21 I CA -1.022 60.437 61.300 0.265 0.000 1.185 21 I CB 2.080 40.131 38.000 0.084 0.000 1.341 21 I HN 0.574 nan 8.210 nan 0.000 0.455 22 Y N 7.223 127.747 120.300 0.372 0.000 2.575 22 Y HA 0.451 5.008 4.550 0.011 0.000 0.326 22 Y C -0.275 175.677 175.900 0.087 0.000 0.979 22 Y CA -0.713 57.556 58.100 0.281 0.000 1.286 22 Y CB 0.635 39.297 38.460 0.337 0.000 1.093 22 Y HN 0.394 nan 8.280 nan 0.000 0.501 23 L N 7.045 128.116 121.223 -0.254 0.000 2.601 23 L HA -0.073 4.274 4.340 0.011 0.000 0.277 23 L C 0.673 177.357 176.870 -0.309 0.000 1.219 23 L CA 0.878 55.519 54.840 -0.332 0.000 0.915 23 L CB 0.396 42.160 42.059 -0.492 0.000 1.160 23 L HN 0.778 nan 8.230 nan 0.000 0.494 24 I N 0.364 120.820 120.570 -0.189 0.000 3.443 24 I HA 0.151 4.328 4.170 0.011 0.000 0.277 24 I C 0.573 176.631 176.117 -0.099 0.000 1.169 24 I CA 0.335 61.557 61.300 -0.129 0.000 1.419 24 I CB 0.414 38.299 38.000 -0.193 0.000 1.331 24 I HN 0.518 nan 8.210 nan 0.000 0.458 25 E N -0.075 120.076 120.200 -0.082 0.000 2.288 25 E HA 0.506 4.863 4.350 0.011 0.000 0.268 25 E C -1.747 174.940 176.600 0.145 0.000 0.885 25 E CA -0.569 55.836 56.400 0.008 0.000 0.767 25 E CB 2.540 32.200 29.700 -0.066 0.000 1.220 25 E HN 0.031 nan 8.360 nan 0.000 0.427 26 C N 4.527 123.988 119.300 0.269 0.000 2.642 26 C HA 0.815 5.282 4.460 0.011 0.000 0.344 26 C C -1.692 173.521 174.990 0.372 0.000 1.110 26 C CA -0.442 58.738 59.018 0.269 0.000 1.298 26 C CB -0.674 27.102 27.740 0.060 0.000 1.827 26 C HN 0.724 nan 8.230 nan 0.000 0.467 27 Y N 0.553 120.868 120.300 0.024 0.000 2.871 27 Y HA 0.603 5.160 4.550 0.011 0.000 0.331 27 Y C 0.452 176.363 175.900 0.017 0.000 1.378 27 Y CA -0.496 57.593 58.100 -0.018 0.000 1.079 27 Y CB 0.321 38.761 38.460 -0.034 0.000 1.441 27 Y HN 0.397 nan 8.280 nan 0.000 0.446 28 S N 0.642 116.404 115.700 0.104 0.000 3.491 28 S HA -0.241 4.236 4.470 0.011 0.000 0.371 28 S C -0.347 174.261 174.600 0.013 0.000 0.980 28 S CA 0.849 59.073 58.200 0.041 0.000 1.204 28 S CB -1.407 61.815 63.200 0.036 0.000 0.915 28 S HN 0.701 nan 8.310 nan 0.000 0.482 29 L N 1.799 123.039 121.223 0.028 0.000 2.462 29 L HA 0.196 4.542 4.340 0.011 0.000 0.272 29 L C 0.315 177.254 176.870 0.114 0.000 1.166 29 L CA 0.475 55.329 54.840 0.024 0.000 0.880 29 L CB 0.483 42.423 42.059 -0.198 0.000 1.142 29 L HN 0.199 nan 8.230 nan 0.000 0.473 30 D N 3.615 124.087 120.400 0.121 0.000 2.438 30 D HA 0.101 4.747 4.640 0.011 0.000 0.257 30 D C 0.178 176.596 176.300 0.196 0.000 1.148 30 D CA -0.361 53.723 54.000 0.141 0.000 0.902 30 D CB 1.116 41.969 40.800 0.089 0.000 1.062 30 D HN 0.683 nan 8.370 nan 0.000 0.518 31 D N 1.694 122.263 120.400 0.282 0.000 2.158 31 D HA -0.176 4.470 4.640 0.011 0.000 0.197 31 D C 1.877 178.342 176.300 0.275 0.000 0.995 31 D CA 0.958 55.212 54.000 0.424 0.000 0.846 31 D CB 0.506 41.592 40.800 0.476 0.000 0.941 31 D HN 0.221 nan 8.370 nan 0.000 0.456 32 K N 0.282 120.751 120.400 0.115 0.000 2.025 32 K HA 0.036 4.362 4.320 0.011 0.000 0.207 32 K C 1.998 178.641 176.600 0.072 0.000 1.049 32 K CA 1.131 57.437 56.287 0.032 0.000 0.933 32 K CB -0.279 32.221 32.500 0.000 0.000 0.714 32 K HN 0.153 nan 8.250 nan 0.000 0.438 33 A N 0.692 123.564 122.820 0.087 0.000 2.132 33 A HA -0.023 4.303 4.320 0.011 0.000 0.213 33 A C -0.120 177.527 177.584 0.104 0.000 1.154 33 A CA 0.326 52.408 52.037 0.074 0.000 0.753 33 A CB -0.021 19.009 19.000 0.049 0.000 0.826 33 A HN 0.432 nan 8.150 nan 0.000 0.469 34 E N 0.414 120.706 120.200 0.154 0.000 2.257 34 E HA -0.155 4.202 4.350 0.011 0.000 0.217 34 E C -0.055 176.622 176.600 0.128 0.000 1.248 34 E CA 0.725 57.221 56.400 0.161 0.000 0.691 34 E CB -2.518 27.279 29.700 0.161 0.000 1.185 34 E HN 0.822 nan 8.360 nan 0.000 0.377 35 T N -1.800 112.829 114.554 0.126 0.000 2.841 35 T HA 0.831 5.187 4.350 0.011 0.000 0.296 35 T C -0.715 174.093 174.700 0.180 0.000 1.166 35 T CA -0.848 61.315 62.100 0.104 0.000 1.007 35 T CB 2.261 71.132 68.868 0.006 0.000 1.253 35 T HN 0.433 nan 8.240 nan 0.000 0.511 36 F N -1.449 118.427 119.950 -0.123 0.000 2.654 36 F HA 0.899 5.433 4.527 0.011 0.000 0.308 36 F C -1.431 174.196 175.800 -0.289 0.000 1.108 36 F CA -1.384 56.492 58.000 -0.208 0.000 0.957 36 F CB 1.057 39.920 39.000 -0.229 0.000 1.309 36 F HN 0.578 nan 8.300 nan 0.000 0.446 37 K N 1.519 121.624 120.400 -0.491 0.000 2.143 37 K HA 0.773 5.100 4.320 0.011 0.000 0.272 37 K C -1.258 174.868 176.600 -0.789 0.000 1.001 37 K CA -0.783 54.990 56.287 -0.858 0.000 0.915 37 K CB 1.788 33.394 32.500 -1.490 0.000 1.047 37 K HN 0.741 nan 8.250 nan 0.000 0.458 38 V N 2.378 121.967 119.914 -0.542 0.000 2.971 38 V HA 0.576 4.703 4.120 0.011 0.000 0.309 38 V C -1.869 174.078 176.094 -0.244 0.000 1.130 38 V CA -0.680 61.475 62.300 -0.242 0.000 0.964 38 V CB 2.400 34.158 31.823 -0.109 0.000 1.029 38 V HN 0.853 nan 8.190 nan 0.000 0.427 39 N N 3.903 122.486 118.700 -0.195 0.000 2.549 39 N HA 0.837 5.584 4.740 0.011 0.000 0.281 39 N C -0.845 174.404 175.510 -0.434 0.000 1.084 39 N CA 0.471 53.309 53.050 -0.354 0.000 0.862 39 N CB 1.772 40.194 38.487 -0.109 0.000 1.333 39 N HN 1.118 nan 8.380 nan 0.000 0.523 40 A N 1.812 124.176 122.820 -0.761 0.000 2.524 40 A HA 0.741 5.067 4.320 0.011 0.000 0.289 40 A C -1.496 176.103 177.584 0.024 0.000 1.248 40 A CA -0.506 51.341 52.037 -0.317 0.000 0.712 40 A CB 0.654 19.620 19.000 -0.056 0.000 1.312 40 A HN 0.353 nan 8.150 nan 0.000 0.441 41 F N -0.013 120.120 119.950 0.307 0.000 2.385 41 F HA 0.589 5.123 4.527 0.011 0.000 0.336 41 F C 0.007 176.093 175.800 0.477 0.000 1.100 41 F CA -0.959 57.248 58.000 0.345 0.000 1.116 41 F CB 1.588 40.741 39.000 0.255 0.000 1.166 41 F HN 0.349 nan 8.300 nan 0.000 0.511 42 L N 3.534 125.134 121.223 0.628 0.000 2.322 42 L HA 0.591 4.937 4.340 0.011 0.000 0.281 42 L C -0.375 176.664 176.870 0.280 0.000 1.014 42 L CA -0.249 54.808 54.840 0.362 0.000 0.815 42 L CB 1.407 43.606 42.059 0.232 0.000 1.247 42 L HN 0.551 nan 8.230 nan 0.000 0.421 43 S N 5.880 121.721 115.700 0.236 0.000 2.500 43 S HA 0.893 5.369 4.470 0.011 0.000 0.301 43 S C -1.057 173.695 174.600 0.253 0.000 1.092 43 S CA -0.702 57.624 58.200 0.209 0.000 1.030 43 S CB 1.149 64.431 63.200 0.136 0.000 1.031 43 S HN 0.598 nan 8.310 nan 0.000 0.483 44 L N 2.205 123.629 121.223 0.334 0.000 2.422 44 L HA 0.725 5.071 4.340 0.011 0.000 0.264 44 L C -0.589 176.476 176.870 0.324 0.000 0.984 44 L CA -0.614 54.421 54.840 0.326 0.000 0.819 44 L CB 2.629 44.877 42.059 0.315 0.000 1.330 44 L HN 0.742 nan 8.230 nan 0.000 0.410 45 S N 0.886 116.779 115.700 0.321 0.000 2.540 45 S HA 0.786 5.262 4.470 0.011 0.000 0.275 45 S C -1.836 172.993 174.600 0.383 0.000 1.123 45 S CA -0.685 57.635 58.200 0.200 0.000 0.907 45 S CB 1.868 65.120 63.200 0.085 0.000 1.081 45 S HN 0.633 nan 8.310 nan 0.000 0.476 46 W N 1.553 122.895 121.300 0.070 0.000 3.275 46 W HA 0.587 5.253 4.660 0.011 0.000 0.306 46 W C -1.603 174.948 176.519 0.053 0.000 1.259 46 W CA -0.966 56.424 57.345 0.074 0.000 1.194 46 W CB 0.605 30.144 29.460 0.132 0.000 1.375 46 W HN 0.615 nan 8.180 nan 0.000 0.564 47 K N 2.610 123.117 120.400 0.178 0.000 2.262 47 K HA 0.199 4.525 4.320 0.011 0.000 0.282 47 K C -0.914 175.782 176.600 0.161 0.000 1.066 47 K CA -0.202 56.119 56.287 0.056 0.000 0.901 47 K CB 1.132 33.653 32.500 0.036 0.000 1.089 47 K HN 0.506 nan 8.250 nan 0.000 0.476 48 D N 5.166 125.610 120.400 0.073 0.000 2.514 48 D HA 0.164 4.810 4.640 0.011 0.000 0.267 48 D C 0.681 176.977 176.300 -0.006 0.000 1.165 48 D CA -0.441 53.627 54.000 0.112 0.000 0.958 48 D CB 0.476 41.416 40.800 0.232 0.000 0.992 48 D HN 0.623 nan 8.370 nan 0.000 0.506 49 R N 1.089 121.583 120.500 -0.011 0.000 2.198 49 R HA -0.227 4.120 4.340 0.011 0.000 0.258 49 R C 1.758 178.038 176.300 -0.033 0.000 1.173 49 R CA 1.282 57.367 56.100 -0.025 0.000 0.991 49 R CB -0.124 30.166 30.300 -0.016 0.000 0.879 49 R HN 0.356 nan 8.270 nan 0.000 0.460 50 R N 0.408 120.887 120.500 -0.035 0.000 2.091 50 R HA -0.084 4.262 4.340 0.011 0.000 0.238 50 R C 2.006 178.273 176.300 -0.054 0.000 1.136 50 R CA 1.011 57.090 56.100 -0.034 0.000 0.959 50 R CB -0.375 29.905 30.300 -0.033 0.000 0.856 50 R HN 0.107 nan 8.270 nan 0.000 0.437 51 L N 1.186 122.347 121.223 -0.105 0.000 2.549 51 L HA 0.070 4.417 4.340 0.011 0.000 0.229 51 L C 0.983 177.688 176.870 -0.275 0.000 1.158 51 L CA 0.542 55.262 54.840 -0.199 0.000 0.842 51 L CB -1.584 40.306 42.059 -0.283 0.000 0.952 51 L HN 0.122 nan 8.230 nan 0.000 0.452 52 A N 1.279 124.007 122.820 -0.153 0.000 2.555 52 A HA 0.275 4.601 4.320 0.011 0.000 0.233 52 A C -0.205 177.434 177.584 0.092 0.000 1.060 52 A CA 0.283 52.273 52.037 -0.079 0.000 0.759 52 A CB -0.217 18.785 19.000 0.002 0.000 0.995 52 A HN 0.283 nan 8.150 nan 0.000 0.506 53 F N 0.213 120.183 119.950 0.033 0.000 2.651 53 F HA 0.439 4.973 4.527 0.011 0.000 0.329 53 F C -0.910 174.903 175.800 0.022 0.000 1.186 53 F CA -2.858 55.163 58.000 0.035 0.000 1.046 53 F CB -0.791 38.242 39.000 0.054 0.000 1.296 53 F HN 0.706 nan 8.300 nan 0.000 0.497 54 D N 5.102 125.603 120.400 0.167 0.000 2.982 54 D HA 0.003 4.649 4.640 0.011 0.000 0.222 54 D C -2.066 174.155 176.300 -0.132 0.000 1.124 54 D CA -0.411 53.605 54.000 0.026 0.000 0.810 54 D CB 0.497 41.308 40.800 0.018 0.000 1.152 54 D HN 0.344 nan 8.370 nan 0.000 0.538 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.545 178.735 177.300 -0.183 0.000 1.156 55 P CA 0.202 63.147 63.100 -0.258 0.000 0.855 55 P CB 0.151 31.773 31.700 -0.130 0.000 0.786 56 V N 2.016 121.870 119.914 -0.101 0.000 2.287 56 V HA -0.234 3.892 4.120 0.011 0.000 0.248 56 V C 2.731 178.780 176.094 -0.074 0.000 1.053 56 V CA 1.967 64.223 62.300 -0.074 0.000 1.027 56 V CB -1.234 30.564 31.823 -0.043 0.000 0.646 56 V HN 0.094 nan 8.190 nan 0.000 0.447 57 R N 0.029 120.489 120.500 -0.067 0.000 2.189 57 R HA 0.064 4.410 4.340 0.011 0.000 0.218 57 R C 1.239 177.493 176.300 -0.076 0.000 1.074 57 R CA 0.639 56.707 56.100 -0.053 0.000 0.991 57 R CB -0.389 29.894 30.300 -0.028 0.000 0.883 57 R HN 0.508 nan 8.270 nan 0.000 0.457 58 S N -0.820 114.798 115.700 -0.137 0.000 2.667 58 S HA 0.459 4.935 4.470 0.011 0.000 0.292 58 S C 1.348 175.833 174.600 -0.193 0.000 1.108 58 S CA -0.304 57.791 58.200 -0.175 0.000 0.992 58 S CB 1.144 64.176 63.200 -0.279 0.000 1.269 58 S HN 0.228 nan 8.310 nan 0.000 0.528 59 G N 0.248 108.922 108.800 -0.210 0.000 2.575 59 G HA2 0.147 4.113 3.960 0.011 0.000 0.215 59 G HA3 0.147 4.113 3.960 0.011 0.000 0.215 59 G C 0.531 175.333 174.900 -0.164 0.000 1.262 59 G CA 1.713 46.716 45.100 -0.162 0.000 0.807 59 G HN 0.984 nan 8.290 nan 0.000 0.567 60 V N -4.206 115.584 119.914 -0.207 0.000 3.087 60 V HA 0.548 4.674 4.120 0.011 0.000 0.312 60 V C 1.346 177.351 176.094 -0.148 0.000 1.482 60 V CA -0.089 62.126 62.300 -0.141 0.000 1.015 60 V CB 0.814 32.592 31.823 -0.076 0.000 1.055 60 V HN 0.273 nan 8.190 nan 0.000 0.478 61 R N 0.405 120.872 120.500 -0.055 0.000 2.122 61 R HA 0.026 4.372 4.340 0.011 0.000 0.236 61 R C 0.681 177.043 176.300 0.104 0.000 1.129 61 R CA 2.427 58.531 56.100 0.006 0.000 0.925 61 R CB -0.602 29.711 30.300 0.021 0.000 0.850 61 R HN 1.053 nan 8.270 nan 0.000 0.431 62 V N -1.403 118.591 119.914 0.134 0.000 2.914 62 V HA 0.580 4.707 4.120 0.011 0.000 0.314 62 V C -0.945 175.312 176.094 0.272 0.000 1.084 62 V CA -1.399 61.078 62.300 0.294 0.000 0.963 62 V CB 2.164 34.077 31.823 0.150 0.000 1.025 62 V HN -0.015 nan 8.190 nan 0.000 0.432 63 K N 2.084 122.740 120.400 0.426 0.000 2.207 63 K HA 0.748 5.075 4.320 0.011 0.000 0.255 63 K C -0.186 176.419 176.600 0.008 0.000 0.941 63 K CA 0.279 56.678 56.287 0.186 0.000 0.825 63 K CB 1.806 34.511 32.500 0.343 0.000 1.119 63 K HN 1.236 nan 8.250 nan 0.000 0.430 64 T N 0.812 115.296 114.554 -0.117 0.000 2.824 64 T HA 0.514 4.870 4.350 0.011 0.000 0.280 64 T C -0.764 173.804 174.700 -0.221 0.000 0.995 64 T CA -0.442 61.614 62.100 -0.072 0.000 1.009 64 T CB 0.310 69.161 68.868 -0.028 0.000 0.955 64 T HN 0.384 nan 8.240 nan 0.000 0.452 65 Y N 0.356 120.673 120.300 0.028 0.000 2.549 65 Y HA 0.633 5.189 4.550 0.011 0.000 0.339 65 Y C 0.561 176.489 175.900 0.046 0.000 1.053 65 Y CA -1.317 56.808 58.100 0.041 0.000 1.105 65 Y CB 1.544 40.033 38.460 0.047 0.000 1.258 65 Y HN 0.640 nan 8.280 nan 0.000 0.478 66 E N 2.210 122.542 120.200 0.220 0.000 2.373 66 E HA 0.223 4.580 4.350 0.011 0.000 0.263 66 E C -1.849 174.854 176.600 0.172 0.000 1.073 66 E CA -1.946 54.545 56.400 0.152 0.000 0.894 66 E CB 0.707 30.473 29.700 0.110 0.000 1.008 66 E HN 0.252 nan 8.360 nan 0.000 0.420 67 P HA -0.198 nan 4.420 nan 0.000 0.216 67 P C 0.462 177.819 177.300 0.093 0.000 1.150 67 P CA 1.233 64.415 63.100 0.138 0.000 0.843 67 P CB 0.221 31.999 31.700 0.129 0.000 0.787 68 E N 0.052 120.303 120.200 0.085 0.000 2.077 68 E HA -0.169 4.187 4.350 0.011 0.000 0.193 68 E C 2.057 178.705 176.600 0.079 0.000 0.989 68 E CA 1.618 58.059 56.400 0.067 0.000 0.800 68 E CB -1.492 28.246 29.700 0.063 0.000 0.746 68 E HN 0.195 nan 8.360 nan 0.000 0.452 69 A N 1.964 124.850 122.820 0.110 0.000 1.865 69 A HA -0.080 4.247 4.320 0.011 0.000 0.217 69 A C 1.419 179.031 177.584 0.047 0.000 1.191 69 A CA 0.814 52.919 52.037 0.114 0.000 0.623 69 A CB -0.340 18.804 19.000 0.239 0.000 0.826 69 A HN 0.128 nan 8.150 nan 0.000 0.444 70 I N -2.088 118.499 120.570 0.028 0.000 2.532 70 I HA 0.141 4.318 4.170 0.011 0.000 0.292 70 I C 0.083 176.288 176.117 0.146 0.000 1.014 70 I CA -1.631 59.690 61.300 0.035 0.000 1.340 70 I CB 0.257 38.281 38.000 0.040 0.000 1.422 70 I HN 0.567 nan 8.210 nan 0.000 0.528 71 W N 7.379 128.696 121.300 0.029 0.000 2.308 71 W HA 0.434 5.101 4.660 0.011 0.000 0.324 71 W C -0.834 175.682 176.519 -0.005 0.000 1.387 71 W CA 0.020 57.362 57.345 -0.003 0.000 1.250 71 W CB 0.336 29.777 29.460 -0.033 0.000 1.257 71 W HN 0.276 nan 8.180 nan 0.000 0.554 72 I N 9.242 129.196 120.570 -1.027 0.000 2.533 72 I HA 0.276 4.452 4.170 0.011 0.000 0.290 72 I C -1.852 173.264 176.117 -1.668 0.000 1.056 72 I CA -2.402 58.175 61.300 -1.205 0.000 1.057 72 I CB 2.104 39.812 38.000 -0.487 0.000 1.240 72 I HN 0.276 nan 8.210 nan 0.000 0.423 73 P HA 0.176 nan 4.420 nan 0.000 0.282 73 P C -0.853 176.050 177.300 -0.661 0.000 1.262 73 P CA -0.291 62.094 63.100 -1.191 0.000 0.773 73 P CB 0.582 31.742 31.700 -0.899 0.000 0.879 74 E N 3.149 123.083 120.200 -0.444 0.000 2.238 74 E HA 0.112 4.469 4.350 0.011 0.000 0.264 74 E C 0.022 176.505 176.600 -0.195 0.000 1.136 74 E CA -0.025 56.213 56.400 -0.271 0.000 0.929 74 E CB 0.026 29.618 29.700 -0.180 0.000 1.010 74 E HN 0.337 nan 8.360 nan 0.000 0.440 75 I N 4.616 125.079 120.570 -0.179 0.000 2.307 75 I HA 0.184 4.361 4.170 0.011 0.000 0.287 75 I C 0.486 176.592 176.117 -0.018 0.000 1.054 75 I CA -0.277 60.955 61.300 -0.113 0.000 1.218 75 I CB 0.378 38.300 38.000 -0.130 0.000 1.398 75 I HN 0.329 nan 8.210 nan 0.000 0.475 76 R N 4.578 125.080 120.500 0.003 0.000 2.500 76 R HA 0.567 4.913 4.340 0.011 0.000 0.277 76 R C -0.765 175.632 176.300 0.162 0.000 1.026 76 R CA -0.593 55.566 56.100 0.098 0.000 1.058 76 R CB 1.077 31.401 30.300 0.040 0.000 1.078 76 R HN 0.139 nan 8.270 nan 0.000 0.509 77 F N 0.015 119.938 119.950 -0.044 0.000 2.377 77 F HA 0.158 4.692 4.527 0.011 0.000 0.328 77 F C 1.334 177.150 175.800 0.027 0.000 1.094 77 F CA -0.787 57.209 58.000 -0.006 0.000 1.093 77 F CB 1.016 40.001 39.000 -0.026 0.000 1.214 77 F HN 0.190 nan 8.300 nan 0.000 0.518 78 V N 0.541 120.601 119.914 0.244 0.000 2.403 78 V HA -0.086 4.041 4.120 0.011 0.000 0.239 78 V C 0.820 177.011 176.094 0.161 0.000 1.041 78 V CA 0.776 63.166 62.300 0.151 0.000 1.051 78 V CB -0.399 31.473 31.823 0.081 0.000 0.704 78 V HN 0.761 nan 8.190 nan 0.000 0.472 79 N N 1.747 120.601 118.700 0.256 0.000 2.868 79 N HA 0.247 4.993 4.740 0.011 0.000 0.252 79 N C -0.942 174.643 175.510 0.125 0.000 1.130 79 N CA 0.259 53.423 53.050 0.190 0.000 1.026 79 N CB 1.074 39.721 38.487 0.267 0.000 1.335 79 N HN 0.256 nan 8.380 nan 0.000 0.516 80 V N 0.701 120.659 119.914 0.073 0.000 3.007 80 V HA 0.222 4.348 4.120 0.011 0.000 0.311 80 V C 0.906 176.994 176.094 -0.010 0.000 1.120 80 V CA -0.785 61.521 62.300 0.010 0.000 0.980 80 V CB 2.534 34.361 31.823 0.006 0.000 1.033 80 V HN 0.327 nan 8.190 nan 0.000 0.429 81 E N 1.514 121.690 120.200 -0.041 0.000 2.004 81 E HA 0.010 4.367 4.350 0.011 0.000 0.192 81 E C 0.182 176.765 176.600 -0.029 0.000 0.987 81 E CA 1.001 57.381 56.400 -0.033 0.000 0.822 81 E CB 0.024 29.696 29.700 -0.047 0.000 0.779 81 E HN 0.730 nan 8.360 nan 0.000 0.458 82 N N 0.405 119.081 118.700 -0.040 0.000 2.604 82 N HA 0.392 5.138 4.740 0.011 0.000 0.297 82 N C -0.190 175.296 175.510 -0.041 0.000 1.266 82 N CA -0.304 52.726 53.050 -0.034 0.000 0.961 82 N CB 0.663 39.130 38.487 -0.034 0.000 1.166 82 N HN 0.027 nan 8.380 nan 0.000 0.601 83 A N 0.593 123.393 122.820 -0.034 0.000 2.425 83 A HA 0.138 4.465 4.320 0.011 0.000 0.242 83 A C 0.757 178.297 177.584 -0.072 0.000 1.077 83 A CA -0.380 51.632 52.037 -0.042 0.000 0.781 83 A CB 0.113 19.099 19.000 -0.024 0.000 1.020 83 A HN 0.659 nan 8.150 nan 0.000 0.494 84 R N 1.610 122.034 120.500 -0.125 0.000 2.641 84 R HA 0.163 4.509 4.340 0.011 0.000 0.269 84 R C -1.615 174.654 176.300 -0.052 0.000 1.074 84 R CA -0.328 55.687 56.100 -0.143 0.000 1.133 84 R CB 0.111 30.223 30.300 -0.314 0.000 1.029 84 R HN 0.529 nan 8.270 nan 0.000 0.488 85 D N 1.263 121.648 120.400 -0.025 0.000 2.365 85 D HA 0.366 5.013 4.640 0.011 0.000 0.237 85 D C -0.600 175.734 176.300 0.056 0.000 1.190 85 D CA 0.073 54.078 54.000 0.008 0.000 0.867 85 D CB 1.345 42.143 40.800 -0.004 0.000 1.050 85 D HN 0.630 nan 8.370 nan 0.000 0.491 86 A N 2.742 125.612 122.820 0.082 0.000 2.356 86 A HA 0.495 4.821 4.320 0.011 0.000 0.310 86 A C -0.870 176.780 177.584 0.111 0.000 1.075 86 A CA -0.898 51.224 52.037 0.142 0.000 0.746 86 A CB 1.251 20.369 19.000 0.196 0.000 1.221 86 A HN 0.220 nan 8.150 nan 0.000 0.443 87 D N 1.641 122.105 120.400 0.107 0.000 2.256 87 D HA 0.395 5.041 4.640 0.011 0.000 0.240 87 D C -0.206 176.133 176.300 0.066 0.000 1.062 87 D CA -0.118 53.928 54.000 0.076 0.000 0.832 87 D CB 1.876 42.711 40.800 0.059 0.000 1.135 87 D HN 0.186 nan 8.370 nan 0.000 0.484 88 V N 3.054 122.989 119.914 0.034 0.000 2.446 88 V HA -0.023 4.103 4.120 0.011 0.000 0.276 88 V C 1.531 177.575 176.094 -0.085 0.000 1.030 88 V CA 0.001 62.265 62.300 -0.061 0.000 1.033 88 V CB 1.301 33.111 31.823 -0.022 0.000 0.993 88 V HN 0.419 nan 8.190 nan 0.000 0.477 89 V N 3.617 123.440 119.914 -0.151 0.000 2.649 89 V HA 0.086 4.212 4.120 0.011 0.000 0.248 89 V C 0.499 176.511 176.094 -0.136 0.000 1.054 89 V CA 1.666 63.898 62.300 -0.114 0.000 1.073 89 V CB 0.193 31.941 31.823 -0.126 0.000 0.699 89 V HN 1.100 nan 8.190 nan 0.000 0.463 90 D N -2.258 118.021 120.400 -0.201 0.000 2.751 90 D HA 0.349 4.995 4.640 0.011 0.000 0.236 90 D C -1.469 174.751 176.300 -0.135 0.000 1.196 90 D CA -0.353 53.564 54.000 -0.138 0.000 0.741 90 D CB 1.108 41.833 40.800 -0.125 0.000 1.474 90 D HN 0.033 nan 8.370 nan 0.000 0.452 91 I N 1.185 121.734 120.570 -0.034 0.000 2.582 91 I HA 0.533 4.710 4.170 0.011 0.000 0.292 91 I C -0.580 175.563 176.117 0.043 0.000 1.066 91 I CA -0.593 60.725 61.300 0.030 0.000 1.053 91 I CB 2.374 40.454 38.000 0.133 0.000 1.241 91 I HN 0.190 nan 8.210 nan 0.000 0.421 92 S N 4.068 119.777 115.700 0.015 0.000 2.381 92 S HA 0.279 4.756 4.470 0.011 0.000 0.193 92 S C -0.504 174.088 174.600 -0.013 0.000 1.287 92 S CA -0.454 57.757 58.200 0.019 0.000 1.199 92 S CB 1.101 64.296 63.200 -0.008 0.000 1.214 92 S HN 0.281 nan 8.310 nan 0.000 0.444 93 V N 2.803 122.734 119.914 0.029 0.000 2.485 93 V HA 0.203 4.329 4.120 0.011 0.000 0.287 93 V C 1.071 177.111 176.094 -0.091 0.000 1.022 93 V CA 0.211 62.452 62.300 -0.099 0.000 1.067 93 V CB 1.168 32.918 31.823 -0.123 0.000 0.967 93 V HN 0.731 nan 8.190 nan 0.000 0.479 94 S N 6.065 121.705 115.700 -0.100 0.000 2.641 94 S HA 0.301 4.778 4.470 0.011 0.000 0.261 94 S C -1.414 173.192 174.600 0.011 0.000 1.257 94 S CA -0.970 57.239 58.200 0.015 0.000 0.983 94 S CB 1.064 64.260 63.200 -0.006 0.000 0.990 94 S HN 0.670 nan 8.310 nan 0.000 0.572 95 P HA 0.037 nan 4.420 nan 0.000 0.227 95 P C 0.557 177.940 177.300 0.138 0.000 1.161 95 P CA 0.479 63.815 63.100 0.392 0.000 0.788 95 P CB -0.051 31.872 31.700 0.372 0.000 0.822 96 D N -0.904 119.526 120.400 0.051 0.000 2.363 96 D HA 0.026 4.673 4.640 0.011 0.000 0.220 96 D C 1.190 177.467 176.300 -0.039 0.000 0.994 96 D CA 0.822 54.831 54.000 0.015 0.000 0.890 96 D CB -0.652 40.155 40.800 0.011 0.000 0.906 96 D HN 0.202 nan 8.370 nan 0.000 0.530 97 G N -0.124 108.612 108.800 -0.107 0.000 2.141 97 G HA2 -0.208 3.759 3.960 0.011 0.000 0.195 97 G HA3 -0.208 3.759 3.960 0.011 0.000 0.195 97 G C 0.026 174.820 174.900 -0.178 0.000 1.012 97 G CA 0.039 45.044 45.100 -0.158 0.000 0.696 97 G HN 0.393 nan 8.290 nan 0.000 0.508 98 T N 0.908 115.359 114.554 -0.171 0.000 2.743 98 T HA 0.528 4.884 4.350 0.011 0.000 0.293 98 T C 0.499 175.014 174.700 -0.308 0.000 0.945 98 T CA -0.109 61.868 62.100 -0.206 0.000 1.030 98 T CB 1.558 70.361 68.868 -0.108 0.000 0.912 98 T HN 0.553 nan 8.240 nan 0.000 0.483 99 V N 5.409 124.995 119.914 -0.546 0.000 2.435 99 V HA 0.419 4.545 4.120 0.011 0.000 0.290 99 V C -0.072 175.742 176.094 -0.467 0.000 1.030 99 V CA -0.969 60.941 62.300 -0.649 0.000 0.881 99 V CB 1.710 32.778 31.823 -1.258 0.000 0.983 99 V HN 0.675 nan 8.190 nan 0.000 0.445 100 Q N 3.762 123.419 119.800 -0.239 0.000 2.431 100 Q HA 0.355 4.701 4.340 0.011 0.000 0.249 100 Q C -1.173 174.816 176.000 -0.018 0.000 1.025 100 Q CA -0.266 55.476 55.803 -0.102 0.000 0.835 100 Q CB 1.900 30.596 28.738 -0.070 0.000 1.207 100 Q HN 0.814 nan 8.270 nan 0.000 0.490 101 Y N 3.144 123.404 120.300 -0.066 0.000 2.342 101 Y HA 0.525 5.081 4.550 0.011 0.000 0.334 101 Y C -1.308 174.596 175.900 0.007 0.000 1.067 101 Y CA -1.133 56.981 58.100 0.023 0.000 1.128 101 Y CB 1.009 39.576 38.460 0.177 0.000 1.200 101 Y HN 0.498 nan 8.280 nan 0.000 0.464 102 L N 7.046 127.920 121.223 -0.582 0.000 2.491 102 L HA 0.391 4.737 4.340 0.011 0.000 0.267 102 L C -1.253 175.265 176.870 -0.586 0.000 0.971 102 L CA -0.332 54.224 54.840 -0.475 0.000 0.857 102 L CB 1.475 43.279 42.059 -0.425 0.000 1.226 102 L HN 0.815 nan 8.230 nan 0.000 0.408 103 E N 3.631 123.639 120.200 -0.320 0.000 2.281 103 E HA 0.614 4.971 4.350 0.011 0.000 0.257 103 E C -0.831 175.949 176.600 0.300 0.000 0.971 103 E CA -1.130 55.248 56.400 -0.037 0.000 0.839 103 E CB 1.713 31.502 29.700 0.149 0.000 1.238 103 E HN 0.503 nan 8.360 nan 0.000 0.412 104 R N 1.646 122.349 120.500 0.339 0.000 2.513 104 R HA 0.213 4.559 4.340 0.011 0.000 0.283 104 R C -1.223 175.226 176.300 0.248 0.000 1.535 104 R CA -0.609 55.733 56.100 0.402 0.000 1.315 104 R CB 0.173 30.673 30.300 0.335 0.000 1.163 104 R HN 0.525 nan 8.270 nan 0.000 0.573 105 F N 0.993 121.012 119.950 0.115 0.000 2.375 105 F HA 0.633 5.167 4.527 0.011 0.000 0.313 105 F C -0.066 175.717 175.800 -0.027 0.000 1.176 105 F CA -1.063 56.946 58.000 0.015 0.000 1.142 105 F CB 1.263 40.240 39.000 -0.039 0.000 1.275 105 F HN 0.195 nan 8.300 nan 0.000 0.544 106 S N 1.508 117.094 115.700 -0.191 0.000 2.511 106 S HA 0.744 5.220 4.470 0.011 0.000 0.233 106 S C -1.262 173.252 174.600 -0.143 0.000 1.104 106 S CA -0.070 57.978 58.200 -0.255 0.000 1.129 106 S CB -0.067 63.063 63.200 -0.116 0.000 1.159 106 S HN 1.384 nan 8.310 nan 0.000 0.451 107 A N 3.525 126.234 122.820 -0.184 0.000 2.380 107 A HA 0.863 5.189 4.320 0.011 0.000 0.315 107 A C -0.337 177.089 177.584 -0.263 0.000 1.101 107 A CA -1.023 50.905 52.037 -0.181 0.000 0.771 107 A CB 1.430 20.294 19.000 -0.226 0.000 1.287 107 A HN 0.865 nan 8.150 nan 0.000 0.436 108 R N 1.726 122.081 120.500 -0.241 0.000 2.215 108 R HA 0.549 4.895 4.340 0.011 0.000 0.336 108 R C -1.497 174.616 176.300 -0.313 0.000 0.996 108 R CA -0.209 55.710 56.100 -0.301 0.000 0.847 108 R CB 0.613 30.794 30.300 -0.198 0.000 1.127 108 R HN 0.473 nan 8.270 nan 0.000 0.465 109 V N 5.749 125.339 119.914 -0.541 0.000 2.539 109 V HA 0.252 4.379 4.120 0.011 0.000 0.292 109 V C -0.321 175.624 176.094 -0.247 0.000 1.045 109 V CA -0.883 61.135 62.300 -0.470 0.000 0.945 109 V CB 1.513 32.785 31.823 -0.918 0.000 0.993 109 V HN 0.595 nan 8.190 nan 0.000 0.464 110 L N 4.843 126.041 121.223 -0.042 0.000 2.426 110 L HA 0.545 4.892 4.340 0.011 0.000 0.255 110 L C 0.019 176.967 176.870 0.130 0.000 1.080 110 L CA 0.378 55.245 54.840 0.046 0.000 0.960 110 L CB 0.546 42.626 42.059 0.036 0.000 1.326 110 L HN 0.672 nan 8.230 nan 0.000 0.441 111 S N 5.818 121.638 115.700 0.199 0.000 2.509 111 S HA 0.840 5.317 4.470 0.011 0.000 0.297 111 S C -2.635 172.043 174.600 0.130 0.000 1.118 111 S CA -1.245 57.077 58.200 0.203 0.000 1.074 111 S CB 1.272 64.653 63.200 0.302 0.000 1.038 111 S HN 0.532 nan 8.310 nan 0.000 0.498 112 P HA 0.512 nan 4.420 nan 0.000 0.281 112 P C -1.285 176.006 177.300 -0.016 0.000 1.264 112 P CA -0.647 62.483 63.100 0.051 0.000 0.824 112 P CB 0.763 32.492 31.700 0.047 0.000 1.092 113 L N -0.202 120.969 121.223 -0.087 0.000 2.376 113 L HA 0.478 4.825 4.340 0.011 0.000 0.258 113 L C -0.272 176.397 176.870 -0.335 0.000 1.013 113 L CA -0.677 53.993 54.840 -0.283 0.000 0.822 113 L CB 2.020 43.767 42.059 -0.520 0.000 1.388 113 L HN 0.239 nan 8.230 nan 0.000 0.413 114 D N 0.039 120.263 120.400 -0.292 0.000 2.485 114 D HA 0.339 4.986 4.640 0.011 0.000 0.229 114 D C 0.063 176.337 176.300 -0.045 0.000 1.101 114 D CA -0.251 53.668 54.000 -0.135 0.000 0.906 114 D CB 0.380 41.122 40.800 -0.096 0.000 1.019 114 D HN 0.327 nan 8.370 nan 0.000 0.516 115 F N 1.758 121.937 119.950 0.382 0.000 2.795 115 F HA 0.129 4.662 4.527 0.011 0.000 0.303 115 F C 2.214 178.278 175.800 0.440 0.000 1.186 115 F CA -0.381 57.862 58.000 0.405 0.000 1.415 115 F CB 0.040 39.219 39.000 0.299 0.000 1.106 115 F HN 0.269 nan 8.300 nan 0.000 0.558 116 R N 1.375 122.142 120.500 0.445 0.000 2.096 116 R HA -0.117 4.230 4.340 0.011 0.000 0.240 116 R C 1.439 177.933 176.300 0.324 0.000 1.139 116 R CA 1.631 57.959 56.100 0.381 0.000 0.952 116 R CB -0.236 30.136 30.300 0.120 0.000 0.854 116 R HN 0.183 nan 8.270 nan 0.000 0.436 117 R N -0.753 119.842 120.500 0.158 0.000 2.515 117 R HA 0.031 4.377 4.340 0.011 0.000 0.294 117 R C 0.540 177.000 176.300 0.267 0.000 1.021 117 R CA -0.023 56.066 56.100 -0.019 0.000 1.081 117 R CB -0.136 29.877 30.300 -0.479 0.000 1.263 117 R HN 0.183 nan 8.270 nan 0.000 0.557 118 Y N 3.188 123.649 120.300 0.268 0.000 1.837 118 Y HA -0.366 4.190 4.550 0.011 0.000 0.148 118 Y C -1.176 174.828 175.900 0.173 0.000 1.041 118 Y CA 2.731 61.016 58.100 0.310 0.000 0.733 118 Y CB -1.758 36.873 38.460 0.285 0.000 0.619 118 Y HN 0.069 nan 8.280 nan 0.000 0.645 119 P HA -0.079 nan 4.420 nan 0.000 0.223 119 P C 0.654 177.401 177.300 -0.922 0.000 1.151 119 P CA 1.942 64.449 63.100 -0.990 0.000 0.787 119 P CB -0.285 30.854 31.700 -0.935 0.000 0.788 120 F N -0.076 119.841 119.950 -0.054 0.000 2.850 120 F HA 0.176 4.710 4.527 0.011 0.000 0.306 120 F C 0.746 176.488 175.800 -0.097 0.000 1.162 120 F CA -1.084 56.856 58.000 -0.100 0.000 1.327 120 F CB -0.380 38.673 39.000 0.089 0.000 0.953 120 F HN -0.120 nan 8.300 nan 0.000 0.507 121 D N -0.263 120.151 120.400 0.024 0.000 2.264 121 D HA 0.214 4.860 4.640 0.011 0.000 0.249 121 D C -0.317 176.050 176.300 0.111 0.000 1.070 121 D CA -0.237 53.804 54.000 0.069 0.000 0.912 121 D CB 1.829 42.733 40.800 0.174 0.000 1.193 121 D HN -0.122 nan 8.370 nan 0.000 0.427 122 S N 1.043 116.804 115.700 0.102 0.000 2.478 122 S HA 0.281 4.757 4.470 0.011 0.000 0.312 122 S C -0.535 174.136 174.600 0.119 0.000 1.094 122 S CA -0.808 57.483 58.200 0.152 0.000 1.081 122 S CB 1.384 64.639 63.200 0.091 0.000 1.007 122 S HN 0.337 nan 8.310 nan 0.000 0.475 123 Q N 1.407 121.293 119.800 0.143 0.000 2.257 123 Q HA 0.515 4.861 4.340 0.011 0.000 0.262 123 Q C -0.200 175.769 176.000 -0.052 0.000 0.997 123 Q CA -0.481 55.318 55.803 -0.007 0.000 0.873 123 Q CB 1.892 30.542 28.738 -0.146 0.000 1.312 123 Q HN 0.626 nan 8.270 nan 0.000 0.450 124 T N 1.512 116.041 114.554 -0.041 0.000 2.847 124 T HA 0.613 4.969 4.350 0.011 0.000 0.291 124 T C -0.593 174.118 174.700 0.019 0.000 0.998 124 T CA -0.523 61.557 62.100 -0.034 0.000 0.967 124 T CB 0.017 68.896 68.868 0.017 0.000 0.954 124 T HN 0.373 nan 8.240 nan 0.000 0.441 125 L N 5.021 126.172 121.223 -0.119 0.000 2.399 125 L HA 0.628 4.974 4.340 0.011 0.000 0.265 125 L C 0.594 177.465 176.870 0.002 0.000 1.089 125 L CA -1.139 53.664 54.840 -0.060 0.000 0.802 125 L CB 1.028 42.775 42.059 -0.521 0.000 1.180 125 L HN 0.617 nan 8.230 nan 0.000 0.454 126 H N 2.041 121.158 119.070 0.077 0.000 2.821 126 H HA 0.634 5.196 4.556 0.011 0.000 0.373 126 H C -0.982 174.318 175.328 -0.046 0.000 1.165 126 H CA -0.675 55.332 56.048 -0.068 0.000 1.154 126 H CB 3.057 32.657 29.762 -0.270 0.000 1.765 126 H HN 0.356 nan 8.280 nan 0.000 0.549 127 I N 1.614 122.123 120.570 -0.103 0.000 2.619 127 I HA 0.076 4.252 4.170 0.011 0.000 0.292 127 I C -0.664 175.294 176.117 -0.265 0.000 1.100 127 I CA -0.541 60.746 61.300 -0.022 0.000 1.043 127 I CB 2.173 40.298 38.000 0.209 0.000 1.239 127 I HN 0.552 nan 8.210 nan 0.000 0.420 128 Y N 3.687 124.027 120.300 0.065 0.000 2.594 128 Y HA 0.312 4.869 4.550 0.011 0.000 0.283 128 Y C 0.390 176.221 175.900 -0.116 0.000 1.140 128 Y CA -0.118 57.993 58.100 0.019 0.000 1.261 128 Y CB 0.291 38.782 38.460 0.051 0.000 1.358 128 Y HN 0.301 nan 8.280 nan 0.000 0.513 129 L N 1.491 122.596 121.223 -0.198 0.000 3.639 129 L HA -0.226 4.121 4.340 0.011 0.000 0.648 129 L C -0.226 176.617 176.870 -0.046 0.000 1.130 129 L CA 0.181 54.873 54.840 -0.247 0.000 1.057 129 L CB -2.055 39.848 42.059 -0.259 0.000 1.428 129 L HN 0.153 nan 8.230 nan 0.000 0.829 130 I N -1.596 118.959 120.570 -0.024 0.000 3.138 130 I HA 0.624 4.800 4.170 0.011 0.000 0.288 130 I C 0.615 176.713 176.117 -0.031 0.000 1.148 130 I CA -0.702 60.589 61.300 -0.016 0.000 1.315 130 I CB 1.177 39.151 38.000 -0.043 0.000 1.426 130 I HN 0.145 nan 8.210 nan 0.000 0.615 131 V N 2.618 122.522 119.914 -0.017 0.000 2.711 131 V HA 0.440 4.567 4.120 0.011 0.000 0.304 131 V C -0.699 175.387 176.094 -0.014 0.000 1.097 131 V CA -0.644 61.637 62.300 -0.032 0.000 0.906 131 V CB 1.883 33.683 31.823 -0.040 0.000 1.015 131 V HN 0.868 nan 8.190 nan 0.000 0.427 132 R N 4.651 125.138 120.500 -0.022 0.000 2.221 132 R HA 0.651 4.997 4.340 0.011 0.000 0.327 132 R C 0.113 176.416 176.300 0.005 0.000 1.033 132 R CA 0.150 56.245 56.100 -0.009 0.000 0.887 132 R CB 1.289 31.579 30.300 -0.018 0.000 1.057 132 R HN 0.829 nan 8.270 nan 0.000 0.455 133 S N 1.900 117.607 115.700 0.012 0.000 2.634 133 S HA 0.236 4.713 4.470 0.011 0.000 0.261 133 S C 0.451 175.059 174.600 0.014 0.000 1.271 133 S CA -0.704 57.506 58.200 0.016 0.000 0.985 133 S CB 1.461 64.668 63.200 0.011 0.000 0.968 133 S HN 0.507 nan 8.310 nan 0.000 0.568 134 V N 0.071 119.990 119.914 0.009 0.000 4.197 134 V HA 0.174 4.301 4.120 0.011 0.000 0.176 134 V C 0.689 176.774 176.094 -0.016 0.000 1.208 134 V CA 0.488 62.790 62.300 0.002 0.000 1.306 134 V CB -0.494 31.338 31.823 0.015 0.000 1.585 134 V HN 0.920 nan 8.190 nan 0.000 0.552 135 D N -0.572 119.806 120.400 -0.037 0.000 2.449 135 D HA 0.096 4.743 4.640 0.011 0.000 0.255 135 D C 0.349 176.613 176.300 -0.061 0.000 1.121 135 D CA 0.540 54.512 54.000 -0.046 0.000 0.830 135 D CB 0.262 41.031 40.800 -0.051 0.000 1.280 135 D HN 0.452 nan 8.370 nan 0.000 0.522 136 T N 0.515 115.020 114.554 -0.082 0.000 2.867 136 T HA 0.512 4.869 4.350 0.011 0.000 0.282 136 T C -0.031 174.640 174.700 -0.049 0.000 1.000 136 T CA -0.952 61.100 62.100 -0.080 0.000 1.042 136 T CB 1.843 70.632 68.868 -0.131 0.000 0.973 136 T HN -0.109 nan 8.240 nan 0.000 0.465 137 R N 2.336 122.817 120.500 -0.032 0.000 2.543 137 R HA 0.307 4.653 4.340 0.011 0.000 0.277 137 R C -0.426 175.870 176.300 -0.008 0.000 1.074 137 R CA -0.451 55.641 56.100 -0.014 0.000 1.076 137 R CB -0.200 30.095 30.300 -0.008 0.000 0.993 137 R HN 0.614 nan 8.270 nan 0.000 0.459 138 N N 1.850 120.554 118.700 0.007 0.000 2.444 138 N HA 0.387 5.134 4.740 0.011 0.000 0.262 138 N C -0.619 174.904 175.510 0.022 0.000 0.974 138 N CA -0.247 52.814 53.050 0.018 0.000 0.933 138 N CB 1.465 39.968 38.487 0.028 0.000 1.137 138 N HN 0.365 nan 8.380 nan 0.000 0.498 139 I N 2.499 123.085 120.570 0.026 0.000 2.378 139 I HA 0.308 4.484 4.170 0.011 0.000 0.291 139 I C 0.169 176.309 176.117 0.039 0.000 0.992 139 I CA -1.162 60.155 61.300 0.029 0.000 1.154 139 I CB 1.277 39.291 38.000 0.023 0.000 1.315 139 I HN 0.236 nan 8.210 nan 0.000 0.448 140 V N 5.139 125.077 119.914 0.039 0.000 3.133 140 V HA 0.622 4.749 4.120 0.011 0.000 0.305 140 V C -0.298 175.825 176.094 0.049 0.000 1.084 140 V CA -0.469 61.861 62.300 0.048 0.000 1.089 140 V CB 1.631 33.483 31.823 0.048 0.000 1.073 140 V HN 0.679 nan 8.190 nan 0.000 0.477 141 L N 0.799 122.059 121.223 0.061 0.000 2.724 141 L HA 0.725 5.072 4.340 0.011 0.000 0.258 141 L C -0.263 176.644 176.870 0.062 0.000 0.967 141 L CA -0.432 54.435 54.840 0.044 0.000 0.891 141 L CB 1.917 43.997 42.059 0.034 0.000 1.456 141 L HN 1.090 nan 8.230 nan 0.000 0.416 142 A N 1.975 124.812 122.820 0.028 0.000 2.363 142 A HA 0.649 4.975 4.320 0.011 0.000 0.270 142 A C -0.769 176.852 177.584 0.062 0.000 1.121 142 A CA -0.298 51.768 52.037 0.049 0.000 0.800 142 A CB 0.837 19.794 19.000 -0.072 0.000 1.052 142 A HN 0.359 nan 8.150 nan 0.000 0.493 143 V N 3.529 123.506 119.914 0.105 0.000 2.294 143 V HA 0.127 4.253 4.120 0.011 0.000 0.272 143 V C -0.232 175.923 176.094 0.101 0.000 1.027 143 V CA -0.272 62.083 62.300 0.090 0.000 0.823 143 V CB 0.746 32.627 31.823 0.097 0.000 1.030 143 V HN 0.964 nan 8.190 nan 0.000 0.457 144 D N 3.463 123.905 120.400 0.070 0.000 2.392 144 D HA -0.069 4.577 4.640 0.011 0.000 0.228 144 D C 1.588 177.947 176.300 0.097 0.000 1.003 144 D CA 0.677 54.720 54.000 0.071 0.000 0.917 144 D CB 0.111 40.930 40.800 0.032 0.000 0.890 144 D HN 0.516 nan 8.370 nan 0.000 0.532 145 L N -0.221 121.061 121.223 0.099 0.000 2.375 145 L HA 0.088 4.435 4.340 0.011 0.000 0.215 145 L C 1.173 178.130 176.870 0.145 0.000 1.108 145 L CA 0.766 55.669 54.840 0.105 0.000 0.830 145 L CB 0.173 42.278 42.059 0.075 0.000 0.959 145 L HN -0.135 nan 8.230 nan 0.000 0.457 146 E N -0.610 119.691 120.200 0.168 0.000 2.558 146 E HA 0.005 4.361 4.350 0.011 0.000 0.205 146 E C 1.333 178.122 176.600 0.315 0.000 1.006 146 E CA -0.056 56.479 56.400 0.225 0.000 0.961 146 E CB 0.442 30.247 29.700 0.175 0.000 1.044 146 E HN 0.035 nan 8.360 nan 0.000 0.465 147 K N 0.704 121.274 120.400 0.284 0.000 2.402 147 K HA 0.030 4.357 4.320 0.011 0.000 0.203 147 K C 1.040 177.799 176.600 0.266 0.000 1.077 147 K CA 0.529 57.001 56.287 0.308 0.000 1.051 147 K CB 0.714 33.353 32.500 0.233 0.000 0.907 147 K HN 0.145 nan 8.250 nan 0.000 0.554 148 V N 0.180 120.249 119.914 0.258 0.000 3.504 148 V HA 0.137 4.263 4.120 0.011 0.000 0.273 148 V C 0.965 177.220 176.094 0.268 0.000 1.228 148 V CA 0.358 62.799 62.300 0.235 0.000 1.189 148 V CB -1.824 30.139 31.823 0.233 0.000 0.881 148 V HN 0.196 nan 8.190 nan 0.000 0.529 149 G N 1.451 110.463 108.800 0.354 0.000 2.151 149 G HA2 0.250 4.216 3.960 0.011 0.000 0.269 149 G HA3 0.250 4.216 3.960 0.011 0.000 0.269 149 G C -0.021 174.817 174.900 -0.104 0.000 1.069 149 G CA 0.277 45.436 45.100 0.099 0.000 1.080 149 G HN 0.773 nan 8.290 nan 0.000 0.405 150 K N 2.500 122.477 120.400 -0.705 0.000 2.474 150 K HA -0.023 4.304 4.320 0.011 0.000 0.313 150 K C -0.985 175.317 176.600 -0.496 0.000 1.204 150 K CA -0.732 55.292 56.287 -0.439 0.000 1.122 150 K CB 0.351 32.794 32.500 -0.095 0.000 1.407 150 K HN 0.586 nan 8.250 nan 0.000 0.450 151 N N 2.267 120.700 118.700 -0.445 0.000 2.399 151 N HA 0.051 4.798 4.740 0.011 0.000 0.250 151 N C -0.311 175.173 175.510 -0.044 0.000 1.272 151 N CA -0.007 52.980 53.050 -0.105 0.000 0.928 151 N CB 0.721 39.212 38.487 0.006 0.000 1.158 151 N HN 0.495 nan 8.380 nan 0.000 0.463 152 D N 0.582 120.991 120.400 0.015 0.000 2.344 152 D HA 0.061 4.708 4.640 0.011 0.000 0.242 152 D C -0.508 175.784 176.300 -0.015 0.000 1.159 152 D CA 0.545 54.548 54.000 0.006 0.000 0.859 152 D CB 0.099 40.912 40.800 0.022 0.000 0.925 152 D HN 0.453 nan 8.370 nan 0.000 0.510 153 D N -0.130 120.255 120.400 -0.024 0.000 2.562 153 D HA 0.022 4.669 4.640 0.011 0.000 0.246 153 D C 0.647 176.931 176.300 -0.027 0.000 1.347 153 D CA -0.074 53.898 54.000 -0.046 0.000 0.800 153 D CB 1.226 41.996 40.800 -0.050 0.000 1.111 153 D HN 0.000 nan 8.370 nan 0.000 0.508 154 V N -0.168 119.739 119.914 -0.011 0.000 2.720 154 V HA 0.061 4.187 4.120 0.011 0.000 0.307 154 V C 1.201 177.372 176.094 0.128 0.000 1.071 154 V CA -0.008 62.310 62.300 0.030 0.000 1.199 154 V CB 0.537 32.341 31.823 -0.031 0.000 0.900 154 V HN 0.034 nan 8.190 nan 0.000 0.494 155 F N 3.381 123.336 119.950 0.008 0.000 2.414 155 F HA 0.382 4.916 4.527 0.011 0.000 0.255 155 F C 1.017 176.856 175.800 0.065 0.000 1.032 155 F CA -0.187 57.833 58.000 0.033 0.000 1.049 155 F CB 0.323 39.345 39.000 0.037 0.000 1.140 155 F HN 0.569 nan 8.300 nan 0.000 0.643 156 L N 2.852 124.200 121.223 0.208 0.000 3.721 156 L HA -0.165 4.181 4.340 0.011 0.000 0.625 156 L C -0.150 176.746 176.870 0.043 0.000 1.186 156 L CA 0.726 55.591 54.840 0.042 0.000 0.961 156 L CB -2.096 39.998 42.059 0.059 0.000 1.418 156 L HN 0.545 nan 8.230 nan 0.000 0.838 157 T N 0.071 114.410 114.554 -0.358 0.000 2.923 157 T HA 0.407 4.764 4.350 0.011 0.000 0.304 157 T C 1.552 176.323 174.700 0.118 0.000 1.044 157 T CA 0.297 62.246 62.100 -0.251 0.000 1.141 157 T CB 0.840 69.479 68.868 -0.382 0.000 1.023 157 T HN 2.180 nan 8.240 nan 0.000 0.533 158 G N 1.582 110.420 108.800 0.063 0.000 2.148 158 G HA2 -0.202 3.765 3.960 0.011 0.000 0.254 158 G HA3 -0.202 3.765 3.960 0.011 0.000 0.254 158 G C -0.350 174.317 174.900 -0.388 0.000 0.981 158 G CA -0.032 44.998 45.100 -0.116 0.000 0.670 158 G HN 0.866 nan 8.290 nan 0.000 0.528 159 W N 0.119 121.426 121.300 0.012 0.000 3.129 159 W HA 0.569 5.235 4.660 0.011 0.000 0.333 159 W C -0.761 175.778 176.519 0.032 0.000 1.141 159 W CA -1.023 56.328 57.345 0.011 0.000 1.224 159 W CB 1.264 30.718 29.460 -0.010 0.000 1.393 159 W HN -0.058 nan 8.180 nan 0.000 0.499 160 D N 2.937 123.477 120.400 0.233 0.000 2.264 160 D HA 0.344 4.990 4.640 0.011 0.000 0.250 160 D C -0.180 176.227 176.300 0.177 0.000 1.113 160 D CA -0.112 53.988 54.000 0.166 0.000 0.871 160 D CB 1.549 42.415 40.800 0.110 0.000 1.167 160 D HN 0.222 nan 8.370 nan 0.000 0.447 161 I N 2.544 123.190 120.570 0.126 0.000 2.291 161 I HA 0.041 4.217 4.170 0.011 0.000 0.290 161 I C 1.332 177.489 176.117 0.065 0.000 1.050 161 I CA -0.311 61.039 61.300 0.082 0.000 1.245 161 I CB 1.297 39.328 38.000 0.052 0.000 1.405 161 I HN 0.232 nan 8.210 nan 0.000 0.478 162 E N 3.451 123.688 120.200 0.062 0.000 2.051 162 E HA -0.030 4.326 4.350 0.011 0.000 0.189 162 E C 0.028 176.657 176.600 0.048 0.000 0.979 162 E CA 0.823 57.255 56.400 0.053 0.000 0.803 162 E CB 0.346 30.076 29.700 0.050 0.000 0.761 162 E HN 0.705 nan 8.360 nan 0.000 0.451 163 S N -1.266 114.466 115.700 0.054 0.000 2.586 163 S HA 0.264 4.740 4.470 0.011 0.000 0.296 163 S C -1.256 173.420 174.600 0.128 0.000 1.120 163 S CA -0.930 57.311 58.200 0.069 0.000 0.927 163 S CB -0.385 62.836 63.200 0.034 0.000 1.114 163 S HN 0.142 nan 8.310 nan 0.000 0.453 164 F N 3.973 123.908 119.950 -0.024 0.000 2.404 164 F HA 0.714 5.248 4.527 0.011 0.000 0.354 164 F C 0.433 176.241 175.800 0.013 0.000 1.122 164 F CA 0.354 58.347 58.000 -0.011 0.000 1.080 164 F CB 1.372 40.369 39.000 -0.004 0.000 1.131 164 F HN 1.062 nan 8.300 nan 0.000 0.471 165 T N 2.499 116.780 114.554 -0.454 0.000 2.681 165 T HA 0.882 5.239 4.350 0.011 0.000 0.296 165 T C -1.220 173.139 174.700 -0.568 0.000 1.157 165 T CA -0.848 60.996 62.100 -0.426 0.000 1.025 165 T CB 1.469 70.210 68.868 -0.210 0.000 1.441 165 T HN 0.867 nan 8.240 nan 0.000 0.504 166 A N 0.299 122.829 122.820 -0.483 0.000 2.515 166 A HA 0.705 5.032 4.320 0.011 0.000 0.298 166 A C -0.826 176.519 177.584 -0.398 0.000 1.059 166 A CA -0.811 50.842 52.037 -0.640 0.000 0.698 166 A CB 1.779 20.034 19.000 -1.241 0.000 1.289 166 A HN 1.038 nan 8.150 nan 0.000 0.404 167 V N 3.677 123.396 119.914 -0.326 0.000 2.387 167 V HA 0.134 4.260 4.120 0.011 0.000 0.260 167 V C 1.825 177.816 176.094 -0.171 0.000 1.054 167 V CA 0.486 62.677 62.300 -0.182 0.000 0.967 167 V CB 0.438 32.206 31.823 -0.092 0.000 1.036 167 V HN 1.179 nan 8.190 nan 0.000 0.481 168 V N 2.720 122.552 119.914 -0.137 0.000 2.392 168 V HA -0.081 4.045 4.120 0.011 0.000 0.249 168 V C 1.089 177.143 176.094 -0.067 0.000 1.059 168 V CA 1.117 63.354 62.300 -0.105 0.000 1.051 168 V CB -0.581 31.197 31.823 -0.075 0.000 0.658 168 V HN 0.689 nan 8.190 nan 0.000 0.455 169 K N 2.986 123.353 120.400 -0.054 0.000 2.316 169 K HA 0.412 4.738 4.320 0.011 0.000 0.289 169 K C -2.426 174.158 176.600 -0.027 0.000 1.070 169 K CA -2.060 54.206 56.287 -0.036 0.000 0.928 169 K CB 0.342 32.821 32.500 -0.036 0.000 1.039 169 K HN 0.414 nan 8.250 nan 0.000 0.480 170 P HA 0.066 nan 4.420 nan 0.000 0.272 170 P C -0.769 176.526 177.300 -0.008 0.000 1.223 170 P CA -0.468 62.638 63.100 0.010 0.000 0.784 170 P CB 0.701 32.414 31.700 0.022 0.000 0.923 171 A N 2.655 125.483 122.820 0.013 0.000 2.316 171 A HA 0.275 4.602 4.320 0.011 0.000 0.311 171 A C -0.069 177.469 177.584 -0.076 0.000 1.339 171 A CA -0.466 51.516 52.037 -0.092 0.000 0.960 171 A CB -0.946 17.992 19.000 -0.102 0.000 1.152 171 A HN 0.435 nan 8.150 nan 0.000 0.547 172 N N 2.408 121.033 118.700 -0.126 0.000 2.482 172 N HA 0.421 5.168 4.740 0.011 0.000 0.242 172 N C -0.773 174.668 175.510 -0.115 0.000 1.100 172 N CA 0.149 53.173 53.050 -0.044 0.000 0.946 172 N CB -0.021 38.450 38.487 -0.025 0.000 1.227 172 N HN 0.545 nan 8.380 nan 0.000 0.508 173 F N 0.913 120.847 119.950 -0.026 0.000 2.399 173 F HA 0.480 5.014 4.527 0.011 0.000 0.313 173 F C 1.164 176.950 175.800 -0.024 0.000 1.202 173 F CA -0.758 57.225 58.000 -0.028 0.000 1.192 173 F CB 0.626 39.605 39.000 -0.036 0.000 1.256 173 F HN 0.247 nan 8.300 nan 0.000 0.558 174 A N 2.510 125.445 122.820 0.191 0.000 2.304 174 A HA 0.680 5.007 4.320 0.011 0.000 0.314 174 A C -1.286 176.361 177.584 0.104 0.000 1.187 174 A CA -0.573 51.529 52.037 0.109 0.000 0.810 174 A CB 0.744 19.777 19.000 0.054 0.000 1.183 174 A HN 0.756 nan 8.150 nan 0.000 0.487 175 L N 2.148 123.407 121.223 0.060 0.000 2.356 175 L HA 0.402 4.749 4.340 0.011 0.000 0.277 175 L C 0.025 176.899 176.870 0.007 0.000 0.996 175 L CA -0.458 54.394 54.840 0.019 0.000 0.822 175 L CB 1.493 43.537 42.059 -0.025 0.000 1.256 175 L HN 1.029 nan 8.230 nan 0.000 0.413 176 E N 3.274 123.475 120.200 0.002 0.000 2.216 176 E HA -0.286 4.070 4.350 0.011 0.000 0.219 176 E C -0.691 175.910 176.600 0.001 0.000 1.317 176 E CA 0.935 57.334 56.400 -0.001 0.000 0.716 176 E CB -1.019 28.675 29.700 -0.010 0.000 1.135 176 E HN 0.702 nan 8.360 nan 0.000 0.359 177 D N -0.666 119.738 120.400 0.007 0.000 2.760 177 D HA -0.166 4.480 4.640 0.011 0.000 0.244 177 D C -0.208 176.096 176.300 0.005 0.000 1.096 177 D CA 1.050 55.053 54.000 0.006 0.000 0.716 177 D CB -0.451 40.350 40.800 0.002 0.000 1.075 177 D HN 0.394 nan 8.370 nan 0.000 0.434 178 R N -0.132 120.374 120.500 0.011 0.000 3.070 178 R HA 0.185 4.531 4.340 0.011 0.000 0.249 178 R C -0.654 175.659 176.300 0.022 0.000 1.124 178 R CA -0.863 55.243 56.100 0.010 0.000 1.111 178 R CB 0.886 31.189 30.300 0.005 0.000 1.268 178 R HN 0.056 nan 8.270 nan 0.000 0.466 179 L N -0.316 120.922 121.223 0.026 0.000 2.395 179 L HA 0.557 4.903 4.340 0.011 0.000 0.269 179 L C -0.093 176.808 176.870 0.052 0.000 1.133 179 L CA 0.203 55.071 54.840 0.046 0.000 0.812 179 L CB 0.500 42.580 42.059 0.035 0.000 1.125 179 L HN 0.505 nan 8.230 nan 0.000 0.452 180 E N 0.796 121.049 120.200 0.089 0.000 2.249 180 E HA 0.574 4.930 4.350 0.011 0.000 0.263 180 E C -1.035 175.641 176.600 0.126 0.000 0.950 180 E CA -0.903 55.545 56.400 0.079 0.000 0.827 180 E CB 1.904 31.629 29.700 0.040 0.000 1.220 180 E HN 0.702 nan 8.360 nan 0.000 0.411 181 S N 1.153 116.908 115.700 0.093 0.000 2.519 181 S HA 0.289 4.766 4.470 0.011 0.000 0.309 181 S C -1.054 173.612 174.600 0.110 0.000 1.100 181 S CA -0.732 57.528 58.200 0.101 0.000 1.059 181 S CB 0.638 63.871 63.200 0.056 0.000 1.008 181 S HN 0.396 nan 8.310 nan 0.000 0.478 182 K N 5.281 125.780 120.400 0.165 0.000 2.324 182 K HA 0.571 4.898 4.320 0.011 0.000 0.253 182 K C -1.504 175.195 176.600 0.164 0.000 0.932 182 K CA -0.689 55.699 56.287 0.168 0.000 0.799 182 K CB 1.050 33.687 32.500 0.229 0.000 1.154 182 K HN 0.635 nan 8.250 nan 0.000 0.425 183 L N 2.287 123.616 121.223 0.178 0.000 2.342 183 L HA 0.323 4.670 4.340 0.011 0.000 0.271 183 L C -0.820 176.187 176.870 0.230 0.000 1.008 183 L CA -0.883 54.044 54.840 0.145 0.000 0.818 183 L CB 1.983 44.105 42.059 0.105 0.000 1.296 183 L HN 0.689 nan 8.230 nan 0.000 0.427 184 D N 1.619 122.073 120.400 0.091 0.000 2.472 184 D HA 0.230 4.877 4.640 0.011 0.000 0.234 184 D C -1.142 175.057 176.300 -0.169 0.000 1.088 184 D CA -0.161 53.897 54.000 0.096 0.000 0.882 184 D CB 0.373 41.304 40.800 0.217 0.000 1.037 184 D HN 0.088 nan 8.370 nan 0.000 0.520 185 Y N 1.795 122.002 120.300 -0.154 0.000 2.316 185 Y HA 0.329 4.885 4.550 0.011 0.000 0.331 185 Y C 0.705 176.479 175.900 -0.210 0.000 1.083 185 Y CA -0.178 57.806 58.100 -0.193 0.000 1.206 185 Y CB 1.191 39.627 38.460 -0.040 0.000 1.195 185 Y HN 0.168 nan 8.280 nan 0.000 0.497 186 Q N 3.277 122.971 119.800 -0.177 0.000 2.331 186 Q HA 0.458 4.805 4.340 0.011 0.000 0.267 186 Q C -1.655 174.373 176.000 0.047 0.000 1.006 186 Q CA -1.114 54.553 55.803 -0.227 0.000 0.818 186 Q CB 2.440 30.992 28.738 -0.310 0.000 1.276 186 Q HN 0.449 nan 8.270 nan 0.000 0.450 187 L N 3.196 124.447 121.223 0.046 0.000 2.319 187 L HA 0.436 4.782 4.340 0.011 0.000 0.281 187 L C -1.040 175.784 176.870 -0.077 0.000 1.005 187 L CA -0.145 54.742 54.840 0.079 0.000 0.828 187 L CB 1.116 43.150 42.059 -0.043 0.000 1.227 187 L HN 0.490 nan 8.230 nan 0.000 0.415 188 R N 6.317 126.799 120.500 -0.031 0.000 2.346 188 R HA 0.688 5.035 4.340 0.011 0.000 0.311 188 R C -0.899 175.394 176.300 -0.012 0.000 0.983 188 R CA -0.607 55.472 56.100 -0.034 0.000 0.880 188 R CB 1.638 31.933 30.300 -0.009 0.000 1.100 188 R HN 0.793 nan 8.270 nan 0.000 0.453 189 I N -1.371 119.202 120.570 0.004 0.000 2.619 189 I HA 0.445 4.621 4.170 0.011 0.000 0.292 189 I C -0.609 175.674 176.117 0.276 0.000 1.100 189 I CA -0.750 60.617 61.300 0.112 0.000 1.043 189 I CB 2.530 40.529 38.000 -0.003 0.000 1.239 189 I HN 0.205 nan 8.210 nan 0.000 0.420 190 S N 3.776 119.657 115.700 0.302 0.000 2.489 190 S HA 0.517 4.994 4.470 0.011 0.000 0.291 190 S C -0.179 174.554 174.600 0.222 0.000 1.151 190 S CA -0.629 57.725 58.200 0.257 0.000 1.082 190 S CB 1.483 64.774 63.200 0.152 0.000 1.019 190 S HN 0.727 nan 8.310 nan 0.000 0.492 191 R N 1.951 122.403 120.500 -0.080 0.000 2.594 191 R HA 0.110 4.456 4.340 0.011 0.000 0.272 191 R C -0.369 175.714 176.300 -0.361 0.000 1.074 191 R CA 0.116 55.774 56.100 -0.735 0.000 1.105 191 R CB 0.288 30.014 30.300 -0.957 0.000 1.008 191 R HN 0.573 nan 8.270 nan 0.000 0.472 192 Q N 3.921 123.422 119.800 -0.498 0.000 2.423 192 Q HA 0.062 4.409 4.340 0.011 0.000 0.235 192 Q C -0.463 175.247 176.000 -0.484 0.000 1.100 192 Q CA -0.241 55.366 55.803 -0.327 0.000 0.908 192 Q CB 0.454 29.037 28.738 -0.258 0.000 1.312 192 Q HN 0.745 nan 8.270 nan 0.000 0.497 193 Y N 0.162 120.190 120.300 -0.452 0.000 2.517 193 Y HA -0.005 4.551 4.550 0.011 0.000 0.281 193 Y C 1.407 177.093 175.900 -0.357 0.000 1.125 193 Y CA -0.346 57.350 58.100 -0.673 0.000 1.283 193 Y CB -0.357 37.771 38.460 -0.552 0.000 1.042 193 Y HN 0.559 nan 8.280 nan 0.000 0.547 194 F N 2.890 122.317 119.950 -0.871 0.000 2.039 194 F HA -0.401 4.133 4.527 0.011 0.000 0.296 194 F C 2.664 178.335 175.800 -0.215 0.000 1.119 194 F CA 3.106 60.794 58.000 -0.520 0.000 1.211 194 F CB -0.838 37.908 39.000 -0.424 0.000 0.956 194 F HN 0.206 nan 8.300 nan 0.000 0.496 195 S N -0.823 114.888 115.700 0.019 0.000 2.440 195 S HA -0.250 4.226 4.470 0.011 0.000 0.238 195 S C 1.798 176.443 174.600 0.075 0.000 1.010 195 S CA 1.145 59.377 58.200 0.054 0.000 0.972 195 S CB -1.301 62.038 63.200 0.233 0.000 0.774 195 S HN 0.530 nan 8.310 nan 0.000 0.501 196 Y N 1.508 121.682 120.300 -0.209 0.000 2.574 196 Y HA 0.252 4.808 4.550 0.011 0.000 0.294 196 Y C 1.925 177.706 175.900 -0.197 0.000 1.142 196 Y CA -0.892 57.092 58.100 -0.192 0.000 1.314 196 Y CB -0.875 37.431 38.460 -0.257 0.000 0.991 196 Y HN 0.348 nan 8.280 nan 0.000 0.555 197 I N 0.386 120.890 120.570 -0.111 0.000 2.188 197 I HA -0.135 4.042 4.170 0.011 0.000 0.237 197 I C -0.444 175.538 176.117 -0.223 0.000 1.073 197 I CA 0.690 61.888 61.300 -0.169 0.000 1.359 197 I CB -1.432 36.428 38.000 -0.233 0.000 1.083 197 I HN -0.005 nan 8.210 nan 0.000 0.412 198 P HA -0.059 nan 4.420 nan 0.000 0.222 198 P C 0.579 177.804 177.300 -0.126 0.000 1.147 198 P CA 1.469 64.455 63.100 -0.191 0.000 0.790 198 P CB -0.077 31.516 31.700 -0.177 0.000 0.780 199 N N -2.183 116.454 118.700 -0.105 0.000 2.407 199 N HA 0.101 4.848 4.740 0.011 0.000 0.182 199 N C 1.116 176.609 175.510 -0.029 0.000 1.079 199 N CA 0.405 53.437 53.050 -0.030 0.000 0.882 199 N CB 0.375 38.861 38.487 -0.001 0.000 1.106 199 N HN -0.001 nan 8.380 nan 0.000 0.461 200 I N -0.231 120.258 120.570 -0.135 0.000 3.669 200 I HA 0.129 4.305 4.170 0.011 0.000 0.255 200 I C 1.615 177.510 176.117 -0.371 0.000 1.144 200 I CA 0.222 61.392 61.300 -0.218 0.000 1.447 200 I CB -0.746 37.170 38.000 -0.140 0.000 1.622 200 I HN -0.103 nan 8.210 nan 0.000 0.435 201 I N 1.869 122.298 120.570 -0.235 0.000 2.076 201 I HA -0.269 3.908 4.170 0.011 0.000 0.237 201 I C 2.768 178.654 176.117 -0.385 0.000 1.059 201 I CA 1.767 62.933 61.300 -0.224 0.000 1.317 201 I CB -1.172 36.785 38.000 -0.073 0.000 1.037 201 I HN 0.186 nan 8.210 nan 0.000 0.398 202 L N 0.538 121.503 121.223 -0.431 0.000 1.970 202 L HA -0.174 4.172 4.340 0.011 0.000 0.212 202 L C 0.026 176.312 176.870 -0.974 0.000 1.071 202 L CA 1.900 56.299 54.840 -0.734 0.000 0.751 202 L CB -2.337 39.331 42.059 -0.652 0.000 0.889 202 L HN 0.154 nan 8.230 nan 0.000 0.432 203 P HA -0.236 nan 4.420 nan 0.000 0.216 203 P C 1.805 178.684 177.300 -0.703 0.000 1.150 203 P CA 1.709 64.471 63.100 -0.564 0.000 0.843 203 P CB -0.026 31.416 31.700 -0.430 0.000 0.787 204 M N -1.459 117.618 119.600 -0.872 0.000 2.132 204 M HA -0.125 4.362 4.480 0.011 0.000 0.263 204 M C 1.834 177.824 176.300 -0.517 0.000 1.065 204 M CA 1.754 56.628 55.300 -0.709 0.000 1.122 204 M CB -0.526 31.723 32.600 -0.584 0.000 1.365 204 M HN -0.140 nan 8.290 nan 0.000 0.411 205 L N -0.660 120.186 121.223 -0.628 0.000 2.017 205 L HA -0.207 4.139 4.340 0.011 0.000 0.208 205 L C 2.285 178.491 176.870 -1.106 0.000 1.073 205 L CA 1.532 55.853 54.840 -0.865 0.000 0.745 205 L CB -0.879 40.729 42.059 -0.751 0.000 0.894 205 L HN 0.316 nan 8.230 nan 0.000 0.432 206 F N 0.790 120.304 119.950 -0.728 0.000 2.043 206 F HA -0.336 4.197 4.527 0.011 0.000 0.297 206 F C 2.575 178.114 175.800 -0.434 0.000 1.118 206 F CA 1.451 59.148 58.000 -0.505 0.000 1.202 206 F CB -0.581 38.271 39.000 -0.247 0.000 0.965 206 F HN 0.119 nan 8.300 nan 0.000 0.482 207 I N -0.828 119.668 120.570 -0.124 0.000 2.502 207 I HA -0.251 3.926 4.170 0.011 0.000 0.258 207 I C 2.164 178.150 176.117 -0.219 0.000 1.172 207 I CA 1.247 62.495 61.300 -0.086 0.000 1.430 207 I CB -0.574 37.444 38.000 0.031 0.000 1.086 207 I HN 0.177 nan 8.210 nan 0.000 0.440 208 L N 0.276 121.205 121.223 -0.489 0.000 2.095 208 L HA -0.009 4.338 4.340 0.011 0.000 0.204 208 L C 2.162 178.407 176.870 -1.041 0.000 1.080 208 L CA 1.718 56.057 54.840 -0.834 0.000 0.759 208 L CB -0.578 40.883 42.059 -0.996 0.000 0.914 208 L HN 0.096 nan 8.230 nan 0.000 0.439 209 F N 0.173 119.636 119.950 -0.812 0.000 2.060 209 F HA -0.099 4.434 4.527 0.010 0.000 0.295 209 F C 2.477 177.993 175.800 -0.473 0.000 1.120 209 F CA 1.016 58.568 58.000 -0.747 0.000 1.205 209 F CB -1.382 37.496 39.000 -0.203 0.000 0.986 209 F HN -0.020 nan 8.300 nan 0.000 0.470 210 I N 0.285 120.808 120.570 -0.079 0.000 2.147 210 I HA -0.445 3.732 4.170 0.011 0.000 0.245 210 I C 2.715 178.764 176.117 -0.113 0.000 1.059 210 I CA 1.918 63.177 61.300 -0.069 0.000 1.320 210 I CB -1.047 36.918 38.000 -0.058 0.000 1.021 210 I HN 0.275 nan 8.210 nan 0.000 0.415 211 S N 1.802 117.353 115.700 -0.248 0.000 2.381 211 S HA -0.236 4.240 4.470 0.011 0.000 0.230 211 S C 1.374 175.877 174.600 -0.163 0.000 1.052 211 S CA 2.119 60.168 58.200 -0.252 0.000 1.068 211 S CB -0.592 62.265 63.200 -0.571 0.000 0.918 211 S HN 0.680 nan 8.310 nan 0.000 0.448 212 W N 2.057 123.221 121.300 -0.226 0.000 3.067 212 W HA 0.508 5.174 4.660 0.009 0.000 0.417 212 W C 1.211 177.616 176.519 -0.190 0.000 1.029 212 W CA -0.103 56.941 57.345 -0.502 0.000 1.992 212 W CB -1.562 27.582 29.460 -0.527 0.000 1.122 212 W HN 0.273 nan 8.180 nan 0.000 0.681 213 T N -2.453 112.258 114.554 0.262 0.000 3.051 213 T HA 0.061 4.418 4.350 0.011 0.000 0.269 213 T C 1.786 176.664 174.700 0.297 0.000 1.127 213 T CA 1.155 63.440 62.100 0.309 0.000 1.107 213 T CB -0.324 68.606 68.868 0.104 0.000 0.898 213 T HN 0.235 nan 8.240 nan 0.000 0.517 214 A N 0.464 123.322 122.820 0.064 0.000 2.259 214 A HA 0.249 4.576 4.320 0.011 0.000 0.212 214 A C 1.612 179.290 177.584 0.157 0.000 1.178 214 A CA 0.335 52.397 52.037 0.042 0.000 0.734 214 A CB -1.216 17.750 19.000 -0.058 0.000 0.774 214 A HN 0.708 nan 8.150 nan 0.000 0.481 215 F N -2.866 117.219 119.950 0.224 0.000 2.765 215 F HA 0.050 4.582 4.527 0.009 0.000 0.302 215 F C 1.248 176.870 175.800 -0.296 0.000 1.111 215 F CA -0.431 57.490 58.000 -0.131 0.000 1.359 215 F CB 0.254 39.006 39.000 -0.414 0.000 1.097 215 F HN 0.448 nan 8.300 nan 0.000 0.577 216 W N -0.253 121.144 121.300 0.161 0.000 2.499 216 W HA 0.258 4.924 4.660 0.009 0.000 0.362 216 W C 0.502 177.065 176.519 0.072 0.000 0.945 216 W CA -0.031 57.370 57.345 0.093 0.000 1.721 216 W CB 0.367 29.870 29.460 0.072 0.000 1.156 216 W HN -0.251 nan 8.180 nan 0.000 0.547 217 S N -0.173 115.681 115.700 0.256 0.000 2.704 217 S HA 0.531 5.007 4.470 0.011 0.000 0.305 217 S C 0.383 175.068 174.600 0.141 0.000 1.107 217 S CA 0.109 58.413 58.200 0.174 0.000 0.993 217 S CB 2.328 65.616 63.200 0.147 0.000 1.110 217 S HN -0.067 nan 8.310 nan 0.000 0.534 218 T N 0.468 115.096 114.554 0.124 0.000 3.080 218 T HA 0.243 4.599 4.350 0.011 0.000 0.280 218 T C -0.201 174.591 174.700 0.154 0.000 0.926 218 T CA 0.318 62.493 62.100 0.124 0.000 0.883 218 T CB -0.411 68.510 68.868 0.088 0.000 1.194 218 T HN 0.687 nan 8.240 nan 0.000 0.541 219 S N 1.689 117.472 115.700 0.138 0.000 2.411 219 S HA 0.299 4.775 4.470 0.011 0.000 0.304 219 S C 0.806 175.500 174.600 0.156 0.000 1.098 219 S CA -0.732 57.555 58.200 0.145 0.000 1.068 219 S CB 0.379 63.637 63.200 0.096 0.000 1.032 219 S HN 0.341 nan 8.310 nan 0.000 0.511 220 Y N 3.413 123.749 120.300 0.060 0.000 2.096 220 Y HA -0.309 4.245 4.550 0.008 0.000 0.278 220 Y C 2.065 177.943 175.900 -0.036 0.000 1.192 220 Y CA 2.564 60.643 58.100 -0.035 0.000 1.143 220 Y CB -0.378 37.911 38.460 -0.286 0.000 0.963 220 Y HN 0.751 nan 8.280 nan 0.000 0.505 221 D N -0.333 120.075 120.400 0.013 0.000 2.149 221 D HA -0.157 4.489 4.640 0.011 0.000 0.198 221 D C 1.861 178.118 176.300 -0.071 0.000 0.990 221 D CA 1.445 55.412 54.000 -0.054 0.000 0.839 221 D CB -0.285 40.530 40.800 0.025 0.000 0.948 221 D HN 0.452 nan 8.370 nan 0.000 0.460 222 A N -0.466 122.339 122.820 -0.026 0.000 2.238 222 A HA 0.075 4.401 4.320 0.011 0.000 0.210 222 A C 1.763 179.330 177.584 -0.027 0.000 1.179 222 A CA 0.082 52.110 52.037 -0.016 0.000 0.827 222 A CB 0.022 19.032 19.000 0.017 0.000 0.856 222 A HN 0.085 nan 8.150 nan 0.000 0.488 223 N N -0.114 118.552 118.700 -0.057 0.000 2.409 223 N HA -0.051 4.695 4.740 0.011 0.000 0.174 223 N C 1.874 177.310 175.510 -0.123 0.000 1.037 223 N CA 1.523 54.540 53.050 -0.055 0.000 0.898 223 N CB 0.140 38.629 38.487 0.003 0.000 1.010 223 N HN 0.453 nan 8.380 nan 0.000 0.445 224 V N -1.147 118.621 119.914 -0.242 0.000 2.302 224 V HA -0.054 4.072 4.120 0.011 0.000 0.243 224 V C 1.967 177.996 176.094 -0.107 0.000 1.036 224 V CA 1.711 63.878 62.300 -0.222 0.000 1.020 224 V CB -1.420 30.187 31.823 -0.360 0.000 0.657 224 V HN 0.041 nan 8.190 nan 0.000 0.453 225 T N 1.559 116.055 114.554 -0.096 0.000 2.760 225 T HA -0.195 4.162 4.350 0.011 0.000 0.269 225 T C 1.689 176.372 174.700 -0.028 0.000 1.047 225 T CA 2.404 64.475 62.100 -0.049 0.000 1.139 225 T CB -0.488 68.358 68.868 -0.037 0.000 0.855 225 T HN 0.457 nan 8.240 nan 0.000 0.471 226 L N 0.978 122.184 121.223 -0.030 0.000 1.995 226 L HA 0.114 4.461 4.340 0.011 0.000 0.206 226 L C 2.529 179.402 176.870 0.005 0.000 1.098 226 L CA 1.407 56.240 54.840 -0.011 0.000 0.762 226 L CB -1.093 40.960 42.059 -0.010 0.000 0.900 226 L HN 0.046 nan 8.230 nan 0.000 0.441 227 V N -0.618 119.297 119.914 0.001 0.000 2.324 227 V HA -0.307 3.819 4.120 0.011 0.000 0.250 227 V C 2.607 178.769 176.094 0.114 0.000 1.060 227 V CA 1.778 64.108 62.300 0.049 0.000 1.042 227 V CB -0.693 31.155 31.823 0.041 0.000 0.650 227 V HN 0.408 nan 8.190 nan 0.000 0.450 228 V N -0.472 119.475 119.914 0.055 0.000 2.270 228 V HA -0.239 3.887 4.120 0.011 0.000 0.245 228 V C 2.600 178.719 176.094 0.041 0.000 1.043 228 V CA 2.386 64.718 62.300 0.053 0.000 1.014 228 V CB -0.346 31.485 31.823 0.014 0.000 0.645 228 V HN 0.593 nan 8.190 nan 0.000 0.447 229 S N 0.204 115.919 115.700 0.025 0.000 2.365 229 S HA -0.263 4.213 4.470 0.011 0.000 0.225 229 S C 2.110 176.731 174.600 0.035 0.000 1.039 229 S CA 2.217 60.428 58.200 0.019 0.000 1.033 229 S CB -0.601 62.605 63.200 0.010 0.000 0.887 229 S HN 0.902 nan 8.310 nan 0.000 0.447 230 T N 1.235 115.837 114.554 0.079 0.000 2.746 230 T HA -0.069 4.287 4.350 0.011 0.000 0.267 230 T C 1.757 176.505 174.700 0.080 0.000 1.039 230 T CA 1.222 63.404 62.100 0.138 0.000 1.142 230 T CB -0.678 68.310 68.868 0.200 0.000 0.866 230 T HN 0.221 nan 8.240 nan 0.000 0.444 231 L N 1.287 122.511 121.223 0.002 0.000 1.990 231 L HA 0.015 4.361 4.340 0.011 0.000 0.213 231 L C 2.409 179.127 176.870 -0.253 0.000 1.072 231 L CA 1.383 55.941 54.840 -0.470 0.000 0.755 231 L CB -0.963 40.972 42.059 -0.206 0.000 0.889 231 L HN 0.331 nan 8.230 nan 0.000 0.432 232 I N -0.274 120.243 120.570 -0.090 0.000 2.087 232 I HA -0.432 3.745 4.170 0.011 0.000 0.240 232 I C 2.593 178.677 176.117 -0.054 0.000 1.054 232 I CA 1.746 63.015 61.300 -0.051 0.000 1.311 232 I CB -0.700 37.284 38.000 -0.026 0.000 1.024 232 I HN 0.455 nan 8.210 nan 0.000 0.402 233 A N -0.493 122.312 122.820 -0.025 0.000 1.986 233 A HA -0.321 4.005 4.320 0.011 0.000 0.220 233 A C 2.278 179.913 177.584 0.085 0.000 1.171 233 A CA 2.036 54.083 52.037 0.017 0.000 0.640 233 A CB -1.183 17.870 19.000 0.089 0.000 0.811 233 A HN 0.617 nan 8.150 nan 0.000 0.451 234 H N -0.125 118.882 119.070 -0.104 0.000 2.387 234 H HA -0.059 4.504 4.556 0.011 0.000 0.299 234 H C 1.904 177.161 175.328 -0.118 0.000 1.090 234 H CA 1.767 57.722 56.048 -0.155 0.000 1.332 234 H CB -0.065 29.355 29.762 -0.571 0.000 1.386 234 H HN 0.519 nan 8.280 nan 0.000 0.516 235 I N 0.769 121.267 120.570 -0.120 0.000 2.226 235 I HA -0.228 3.949 4.170 0.011 0.000 0.245 235 I C 3.017 179.067 176.117 -0.112 0.000 1.100 235 I CA 0.907 62.170 61.300 -0.063 0.000 1.374 235 I CB -0.506 37.503 38.000 0.015 0.000 1.057 235 I HN 0.225 nan 8.210 nan 0.000 0.413 236 A N 0.894 123.622 122.820 -0.154 0.000 1.948 236 A HA -0.221 4.106 4.320 0.011 0.000 0.220 236 A C 2.114 179.483 177.584 -0.357 0.000 1.177 236 A CA 1.749 53.626 52.037 -0.267 0.000 0.636 236 A CB -0.952 17.835 19.000 -0.355 0.000 0.815 236 A HN 0.370 nan 8.150 nan 0.000 0.449 237 F N -0.651 119.178 119.950 -0.202 0.000 2.149 237 F HA -0.051 4.482 4.527 0.010 0.000 0.294 237 F C 2.233 177.883 175.800 -0.251 0.000 1.095 237 F CA 1.270 59.133 58.000 -0.230 0.000 1.276 237 F CB -0.489 38.354 39.000 -0.262 0.000 1.023 237 F HN 0.309 nan 8.300 nan 0.000 0.480 238 N N 1.076 119.681 118.700 -0.159 0.000 2.036 238 N HA -0.232 4.514 4.740 0.011 0.000 0.195 238 N C 1.797 177.271 175.510 -0.059 0.000 1.037 238 N CA 1.958 54.938 53.050 -0.118 0.000 0.855 238 N CB -0.314 38.157 38.487 -0.026 0.000 1.033 238 N HN 0.190 nan 8.380 nan 0.000 0.423 239 I N -0.237 120.292 120.570 -0.069 0.000 2.142 239 I HA -0.244 3.933 4.170 0.011 0.000 0.240 239 I C 2.165 178.225 176.117 -0.096 0.000 1.078 239 I CA 0.623 61.877 61.300 -0.076 0.000 1.343 239 I CB -0.388 37.564 38.000 -0.080 0.000 1.046 239 I HN 0.288 nan 8.210 nan 0.000 0.405 240 L N 0.597 121.748 121.223 -0.120 0.000 2.064 240 L HA -0.254 4.093 4.340 0.011 0.000 0.216 240 L C 2.328 179.140 176.870 -0.096 0.000 1.077 240 L CA 1.974 56.743 54.840 -0.119 0.000 0.766 240 L CB -0.577 41.394 42.059 -0.146 0.000 0.890 240 L HN 0.008 nan 8.230 nan 0.000 0.435 241 V N -0.521 119.345 119.914 -0.079 0.000 2.346 241 V HA -0.224 3.902 4.120 0.011 0.000 0.244 241 V C 2.445 178.452 176.094 -0.146 0.000 1.037 241 V CA 1.684 63.929 62.300 -0.093 0.000 1.029 241 V CB -0.551 31.241 31.823 -0.051 0.000 0.663 241 V HN 0.616 nan 8.190 nan 0.000 0.454 242 E N -0.443 119.680 120.200 -0.128 0.000 2.510 242 E HA -0.186 4.171 4.350 0.011 0.000 0.202 242 E C 1.838 178.345 176.600 -0.155 0.000 1.072 242 E CA 1.286 57.597 56.400 -0.148 0.000 0.883 242 E CB 0.072 29.712 29.700 -0.100 0.000 0.818 242 E HN 0.615 nan 8.360 nan 0.000 0.548 243 T N 0.952 115.423 114.554 -0.138 0.000 2.755 243 T HA -0.037 4.320 4.350 0.011 0.000 0.251 243 T C 0.892 175.510 174.700 -0.136 0.000 1.044 243 T CA 0.711 62.738 62.100 -0.122 0.000 1.154 243 T CB -0.071 68.739 68.868 -0.096 0.000 0.866 243 T HN 0.213 nan 8.240 nan 0.000 0.416 244 N N 2.292 120.912 118.700 -0.134 0.000 2.926 244 N HA 0.204 4.951 4.740 0.011 0.000 0.284 244 N C -0.962 174.407 175.510 -0.235 0.000 1.303 244 N CA 0.226 53.208 53.050 -0.114 0.000 1.062 244 N CB -0.064 38.398 38.487 -0.043 0.000 1.389 244 N HN 0.162 nan 8.380 nan 0.000 0.538 245 L N 1.019 122.053 121.223 -0.316 0.000 2.795 245 L HA 0.290 4.637 4.340 0.011 0.000 0.260 245 L C -2.455 174.159 176.870 -0.428 0.000 0.935 245 L CA -1.637 52.868 54.840 -0.558 0.000 0.985 245 L CB 2.216 43.873 42.059 -0.670 0.000 1.433 245 L HN -0.019 nan 8.230 nan 0.000 0.447 246 P HA 0.121 nan 4.420 nan 0.000 0.271 246 P C -0.764 176.394 177.300 -0.236 0.000 1.233 246 P CA -0.403 62.557 63.100 -0.233 0.000 0.789 246 P CB 0.521 32.158 31.700 -0.104 0.000 0.951 247 K N 1.244 121.552 120.400 -0.154 0.000 2.121 247 K HA 0.110 4.436 4.320 0.011 0.000 0.235 247 K C 0.356 176.852 176.600 -0.173 0.000 1.200 247 K CA 0.176 56.370 56.287 -0.156 0.000 1.115 247 K CB -1.560 30.877 32.500 -0.105 0.000 1.474 247 K HN 0.511 nan 8.250 nan 0.000 0.295 248 T N 0.070 114.450 114.554 -0.290 0.000 2.933 248 T HA 0.031 4.388 4.350 0.011 0.000 0.306 248 T C -1.129 173.342 174.700 -0.382 0.000 1.045 248 T CA -0.953 60.840 62.100 -0.512 0.000 1.143 248 T CB 0.432 68.622 68.868 -1.130 0.000 1.003 248 T HN 0.266 nan 8.240 nan 0.000 0.540 249 P HA 0.153 nan 4.420 nan 0.000 0.253 249 P C -0.507 176.816 177.300 0.038 0.000 1.260 249 P CA 0.043 63.122 63.100 -0.035 0.000 0.800 249 P CB -0.349 31.397 31.700 0.078 0.000 1.162 250 Y N -2.999 117.330 120.300 0.049 0.000 2.638 250 Y HA 0.750 5.307 4.550 0.011 0.000 0.339 250 Y C -0.334 175.618 175.900 0.087 0.000 1.084 250 Y CA -2.369 55.769 58.100 0.063 0.000 1.068 250 Y CB 0.492 39.004 38.460 0.087 0.000 1.294 250 Y HN -0.337 nan 8.280 nan 0.000 0.480 251 M N 2.762 122.592 119.600 0.383 0.000 2.108 251 M HA 0.301 4.787 4.480 0.011 0.000 0.354 251 M C -0.218 176.401 176.300 0.532 0.000 1.229 251 M CA -0.165 55.324 55.300 0.314 0.000 1.081 251 M CB 0.811 33.570 32.600 0.265 0.000 1.606 251 M HN 0.821 nan 8.290 nan 0.000 0.467 252 T N 4.335 119.082 114.554 0.321 0.000 2.832 252 T HA 0.123 4.480 4.350 0.011 0.000 0.296 252 T C 0.851 175.637 174.700 0.143 0.000 0.968 252 T CA -0.110 62.187 62.100 0.328 0.000 1.107 252 T CB 0.206 69.170 68.868 0.160 0.000 0.916 252 T HN 0.692 nan 8.240 nan 0.000 0.517 253 Y N 4.212 124.331 120.300 -0.301 0.000 2.040 253 Y HA -0.208 4.349 4.550 0.011 0.000 0.275 253 Y C 2.647 178.406 175.900 -0.234 0.000 1.171 253 Y CA 2.745 60.233 58.100 -1.020 0.000 1.123 253 Y CB -1.013 36.940 38.460 -0.844 0.000 0.963 253 Y HN 0.747 nan 8.280 nan 0.000 0.493 254 T N -0.249 114.256 114.554 -0.081 0.000 2.778 254 T HA -0.177 4.179 4.350 0.011 0.000 0.269 254 T C 1.771 176.436 174.700 -0.059 0.000 1.050 254 T CA 1.587 63.647 62.100 -0.068 0.000 1.137 254 T CB -0.958 68.079 68.868 0.281 0.000 0.860 254 T HN 0.642 nan 8.240 nan 0.000 0.468 255 G N -0.276 108.525 108.800 0.002 0.000 2.623 255 G HA2 0.238 4.204 3.960 0.011 0.000 0.214 255 G HA3 0.238 4.204 3.960 0.011 0.000 0.214 255 G C 1.630 176.597 174.900 0.112 0.000 1.138 255 G CA 0.768 45.899 45.100 0.052 0.000 0.794 255 G HN 0.559 nan 8.290 nan 0.000 0.535 256 A N 1.777 124.632 122.820 0.058 0.000 1.832 256 A HA 0.032 4.359 4.320 0.011 0.000 0.214 256 A C 2.372 180.062 177.584 0.176 0.000 1.200 256 A CA 1.423 53.564 52.037 0.174 0.000 0.610 256 A CB -0.566 18.579 19.000 0.243 0.000 0.842 256 A HN 0.658 nan 8.150 nan 0.000 0.444 257 I N -1.962 118.577 120.570 -0.052 0.000 2.361 257 I HA -0.142 4.035 4.170 0.011 0.000 0.251 257 I C 2.148 178.337 176.117 0.119 0.000 1.133 257 I CA 1.869 63.153 61.300 -0.027 0.000 1.413 257 I CB -0.235 37.642 38.000 -0.205 0.000 1.073 257 I HN 0.311 nan 8.210 nan 0.000 0.424 258 I N -0.024 120.629 120.570 0.140 0.000 2.916 258 I HA -0.215 3.961 4.170 0.011 0.000 0.267 258 I C 1.963 178.360 176.117 0.467 0.000 1.263 258 I CA 1.149 62.597 61.300 0.247 0.000 1.471 258 I CB 0.010 38.097 38.000 0.144 0.000 1.089 258 I HN 0.447 nan 8.210 nan 0.000 0.468 259 F N -0.290 119.833 119.950 0.289 0.000 2.602 259 F HA 0.085 4.619 4.527 0.012 0.000 0.284 259 F C 2.032 178.047 175.800 0.359 0.000 1.111 259 F CA 0.328 58.565 58.000 0.396 0.000 1.405 259 F CB -0.116 39.016 39.000 0.220 0.000 1.121 259 F HN -0.107 nan 8.300 nan 0.000 0.603 260 M N 0.700 120.502 119.600 0.337 0.000 2.106 260 M HA -0.235 4.251 4.480 0.011 0.000 0.259 260 M C 1.912 178.365 176.300 0.256 0.000 1.068 260 M CA 1.921 57.372 55.300 0.252 0.000 1.100 260 M CB -0.434 32.306 32.600 0.232 0.000 1.351 260 M HN 0.233 nan 8.290 nan 0.000 0.404 261 I N 0.186 120.881 120.570 0.208 0.000 2.113 261 I HA -0.359 3.818 4.170 0.011 0.000 0.242 261 I C 2.274 178.481 176.117 0.149 0.000 1.064 261 I CA 1.983 63.359 61.300 0.126 0.000 1.320 261 I CB -1.889 36.040 38.000 -0.119 0.000 1.028 261 I HN 0.354 nan 8.210 nan 0.000 0.406 262 Y N 0.426 120.704 120.300 -0.036 0.000 2.219 262 Y HA -0.275 4.281 4.550 0.010 0.000 0.283 262 Y C 2.414 178.355 175.900 0.069 0.000 1.191 262 Y CA 1.197 59.266 58.100 -0.052 0.000 1.199 262 Y CB -0.536 37.803 38.460 -0.201 0.000 0.972 262 Y HN 0.119 nan 8.280 nan 0.000 0.527 263 L N -1.838 119.498 121.223 0.189 0.000 2.056 263 L HA -0.183 4.164 4.340 0.011 0.000 0.207 263 L C 1.979 178.956 176.870 0.178 0.000 1.078 263 L CA 1.535 56.474 54.840 0.165 0.000 0.749 263 L CB -1.454 40.654 42.059 0.082 0.000 0.901 263 L HN 0.133 nan 8.230 nan 0.000 0.433 264 F N -2.244 117.745 119.950 0.065 0.000 2.451 264 F HA -0.187 4.347 4.527 0.011 0.000 0.299 264 F C 2.114 177.884 175.800 -0.049 0.000 1.101 264 F CA 0.852 58.824 58.000 -0.047 0.000 1.436 264 F CB -0.693 38.335 39.000 0.047 0.000 1.074 264 F HN 0.069 nan 8.300 nan 0.000 0.553 265 Y N -2.661 117.733 120.300 0.157 0.000 2.397 265 Y HA -0.090 4.466 4.550 0.010 0.000 0.292 265 Y C 2.205 178.230 175.900 0.208 0.000 1.115 265 Y CA 0.631 58.801 58.100 0.116 0.000 1.208 265 Y CB -0.406 38.057 38.460 0.004 0.000 1.046 265 Y HN 0.007 nan 8.280 nan 0.000 0.552 266 F N 0.106 120.174 119.950 0.197 0.000 2.074 266 F HA -0.160 4.374 4.527 0.013 0.000 0.293 266 F C 2.530 178.403 175.800 0.122 0.000 1.116 266 F CA 1.491 59.575 58.000 0.139 0.000 1.212 266 F CB -0.993 38.062 39.000 0.091 0.000 0.998 266 F HN -0.106 nan 8.300 nan 0.000 0.471 267 V N 0.077 120.040 119.914 0.081 0.000 2.332 267 V HA -0.170 3.957 4.120 0.011 0.000 0.248 267 V C 2.385 178.632 176.094 0.255 0.000 1.055 267 V CA 1.714 64.031 62.300 0.028 0.000 1.038 267 V CB -1.911 29.887 31.823 -0.042 0.000 0.651 267 V HN 0.392 nan 8.190 nan 0.000 0.450 268 A N 0.573 123.609 122.820 0.361 0.000 1.870 268 A HA -0.217 4.110 4.320 0.011 0.000 0.219 268 A C 2.474 180.268 177.584 0.349 0.000 1.224 268 A CA 3.217 55.624 52.037 0.617 0.000 0.650 268 A CB -1.392 17.848 19.000 0.399 0.000 0.836 268 A HN 0.571 nan 8.150 nan 0.000 0.454 269 V N 0.561 120.587 119.914 0.186 0.000 2.231 269 V HA -0.329 3.798 4.120 0.011 0.000 0.248 269 V C 2.480 178.616 176.094 0.071 0.000 1.054 269 V CA 2.135 64.496 62.300 0.101 0.000 1.015 269 V CB -0.749 31.101 31.823 0.045 0.000 0.638 269 V HN 0.562 nan 8.190 nan 0.000 0.444 270 I N -0.123 120.414 120.570 -0.054 0.000 2.074 270 I HA -0.319 3.858 4.170 0.011 0.000 0.238 270 I C 2.604 178.762 176.117 0.069 0.000 1.037 270 I CA 2.177 63.441 61.300 -0.061 0.000 1.301 270 I CB -1.500 36.422 38.000 -0.130 0.000 1.016 270 I HN 0.511 nan 8.210 nan 0.000 0.400 271 E N 1.280 121.566 120.200 0.142 0.000 2.035 271 E HA -0.233 4.124 4.350 0.011 0.000 0.204 271 E C 2.292 179.006 176.600 0.190 0.000 1.025 271 E CA 2.923 59.408 56.400 0.142 0.000 0.835 271 E CB -0.405 29.377 29.700 0.137 0.000 0.764 271 E HN 0.399 nan 8.360 nan 0.000 0.457 272 V N -0.418 119.656 119.914 0.266 0.000 2.380 272 V HA -0.251 3.876 4.120 0.011 0.000 0.251 272 V C 2.371 178.684 176.094 0.365 0.000 1.063 272 V CA 2.652 65.126 62.300 0.289 0.000 1.055 272 V CB -1.518 30.440 31.823 0.226 0.000 0.657 272 V HN 0.156 nan 8.190 nan 0.000 0.455 273 T N 0.179 114.930 114.554 0.327 0.000 2.746 273 T HA -0.100 4.256 4.350 0.011 0.000 0.267 273 T C 1.927 176.737 174.700 0.183 0.000 1.039 273 T CA 1.875 64.162 62.100 0.312 0.000 1.142 273 T CB -0.224 68.758 68.868 0.191 0.000 0.866 273 T HN 0.406 nan 8.240 nan 0.000 0.444 274 V N 1.709 121.709 119.914 0.143 0.000 2.302 274 V HA -0.097 4.030 4.120 0.011 0.000 0.243 274 V C 2.558 178.718 176.094 0.111 0.000 1.036 274 V CA 1.439 63.808 62.300 0.114 0.000 1.020 274 V CB -0.614 31.246 31.823 0.062 0.000 0.657 274 V HN 0.473 nan 8.190 nan 0.000 0.453 275 Q N -0.490 119.369 119.800 0.098 0.000 2.585 275 Q HA -0.286 4.060 4.340 0.011 0.000 0.219 275 Q C 1.732 177.799 176.000 0.110 0.000 0.984 275 Q CA 2.037 57.884 55.803 0.074 0.000 0.915 275 Q CB -0.179 28.602 28.738 0.072 0.000 0.967 275 Q HN 0.883 nan 8.270 nan 0.000 0.530 276 H N -1.549 117.537 119.070 0.027 0.000 2.481 276 H HA 0.020 4.579 4.556 0.005 0.000 0.291 276 H C 1.376 176.673 175.328 -0.051 0.000 1.009 276 H CA 0.632 56.645 56.048 -0.058 0.000 1.282 276 H CB -0.266 29.333 29.762 -0.272 0.000 1.457 276 H HN 0.263 nan 8.280 nan 0.000 0.525 277 Y N 0.578 120.821 120.300 -0.095 0.000 2.274 277 Y HA -0.144 4.413 4.550 0.012 0.000 0.290 277 Y C 1.800 177.618 175.900 -0.136 0.000 1.145 277 Y CA 1.263 59.288 58.100 -0.125 0.000 1.203 277 Y CB 0.080 38.510 38.460 -0.051 0.000 0.984 277 Y HN 0.195 nan 8.280 nan 0.000 0.533 278 L N 0.259 121.451 121.223 -0.051 0.000 2.007 278 L HA -0.228 4.118 4.340 0.011 0.000 0.205 278 L C 2.514 179.277 176.870 -0.178 0.000 1.073 278 L CA 1.741 56.511 54.840 -0.118 0.000 0.744 278 L CB -0.696 41.333 42.059 -0.049 0.000 0.898 278 L HN 0.096 nan 8.230 nan 0.000 0.435 279 K N 0.490 120.794 120.400 -0.160 0.000 2.286 279 K HA -0.170 4.157 4.320 0.011 0.000 0.203 279 K C 1.624 178.081 176.600 -0.237 0.000 1.045 279 K CA 1.778 57.964 56.287 -0.168 0.000 0.935 279 K CB 0.102 32.527 32.500 -0.126 0.000 0.737 279 K HN 0.402 nan 8.250 nan 0.000 0.460 280 V N -2.802 116.906 119.914 -0.343 0.000 3.431 280 V HA 0.135 4.261 4.120 0.011 0.000 0.253 280 V C 0.978 176.887 176.094 -0.308 0.000 1.184 280 V CA 0.274 62.372 62.300 -0.336 0.000 1.104 280 V CB 0.190 31.761 31.823 -0.419 0.000 0.799 280 V HN 0.094 nan 8.190 nan 0.000 0.462 281 E N 1.663 121.638 120.200 -0.374 0.000 2.322 281 E HA 0.161 4.517 4.350 0.011 0.000 0.195 281 E C 0.348 176.823 176.600 -0.208 0.000 1.198 281 E CA 0.304 56.498 56.400 -0.342 0.000 1.132 281 E CB -0.255 29.173 29.700 -0.454 0.000 1.213 281 E HN 0.620 nan 8.360 nan 0.000 0.450 282 S N 1.211 116.807 115.700 -0.173 0.000 3.317 282 S HA -0.241 4.236 4.470 0.011 0.000 0.358 282 S C 0.461 174.997 174.600 -0.106 0.000 0.945 282 S CA 0.871 58.997 58.200 -0.122 0.000 1.279 282 S CB -0.876 62.265 63.200 -0.099 0.000 0.905 282 S HN 0.541 nan 8.310 nan 0.000 0.507 283 Q N -0.879 118.854 119.800 -0.111 0.000 2.706 283 Q HA 0.196 4.543 4.340 0.011 0.000 0.335 283 Q C -2.407 173.544 176.000 -0.082 0.000 0.796 283 Q CA -1.305 54.444 55.803 -0.089 0.000 1.046 283 Q CB 0.735 29.418 28.738 -0.091 0.000 1.448 283 Q HN 0.237 nan 8.270 nan 0.000 0.385 284 P HA -0.058 nan 4.420 nan 0.000 0.226 284 P C 1.065 178.328 177.300 -0.062 0.000 1.153 284 P CA 1.139 64.198 63.100 -0.068 0.000 0.777 284 P CB 0.207 31.871 31.700 -0.060 0.000 0.794 285 A N 0.096 122.881 122.820 -0.059 0.000 1.915 285 A HA -0.311 4.016 4.320 0.011 0.000 0.220 285 A C 2.397 179.945 177.584 -0.061 0.000 1.198 285 A CA 2.440 54.444 52.037 -0.055 0.000 0.647 285 A CB -1.049 17.921 19.000 -0.051 0.000 0.825 285 A HN 0.068 nan 8.150 nan 0.000 0.456 286 R N -1.188 119.274 120.500 -0.063 0.000 2.055 286 R HA 0.274 4.621 4.340 0.011 0.000 0.221 286 R C 2.449 178.704 176.300 -0.074 0.000 1.154 286 R CA 1.505 57.566 56.100 -0.065 0.000 0.975 286 R CB -0.985 29.281 30.300 -0.056 0.000 0.869 286 R HN 0.404 nan 8.270 nan 0.000 0.437 287 A N 0.590 123.369 122.820 -0.068 0.000 1.881 287 A HA -0.231 4.095 4.320 0.011 0.000 0.219 287 A C 2.122 179.656 177.584 -0.083 0.000 1.215 287 A CA 2.341 54.339 52.037 -0.065 0.000 0.648 287 A CB -1.297 17.670 19.000 -0.055 0.000 0.832 287 A HN 0.455 nan 8.150 nan 0.000 0.455 288 A N -1.366 121.405 122.820 -0.082 0.000 2.259 288 A HA 0.296 4.622 4.320 0.011 0.000 0.208 288 A C 2.031 179.542 177.584 -0.123 0.000 1.201 288 A CA 1.385 53.362 52.037 -0.098 0.000 0.824 288 A CB -0.521 18.435 19.000 -0.075 0.000 0.838 288 A HN 0.578 nan 8.150 nan 0.000 0.485 289 S N -0.543 115.085 115.700 -0.120 0.000 2.412 289 S HA 0.044 4.521 4.470 0.011 0.000 0.223 289 S C 1.820 176.313 174.600 -0.177 0.000 1.048 289 S CA 0.613 58.733 58.200 -0.133 0.000 0.954 289 S CB -0.338 62.800 63.200 -0.104 0.000 0.840 289 S HN 0.484 nan 8.310 nan 0.000 0.503 290 I N 1.728 122.194 120.570 -0.173 0.000 2.045 290 I HA -0.203 3.974 4.170 0.011 0.000 0.233 290 I C 2.541 178.453 176.117 -0.341 0.000 1.048 290 I CA 1.845 63.010 61.300 -0.225 0.000 1.313 290 I CB -1.192 36.708 38.000 -0.167 0.000 1.043 290 I HN 0.347 nan 8.210 nan 0.000 0.393 291 T N 0.609 114.982 114.554 -0.302 0.000 2.684 291 T HA -0.283 4.074 4.350 0.011 0.000 0.267 291 T C 2.027 176.425 174.700 -0.503 0.000 1.032 291 T CA 1.313 63.183 62.100 -0.384 0.000 1.155 291 T CB -0.433 68.315 68.868 -0.199 0.000 0.857 291 T HN 0.199 nan 8.240 nan 0.000 0.457 292 R N 1.027 121.301 120.500 -0.375 0.000 2.103 292 R HA -0.010 4.336 4.340 0.011 0.000 0.242 292 R C 2.615 178.667 176.300 -0.413 0.000 1.142 292 R CA 1.873 57.755 56.100 -0.363 0.000 0.960 292 R CB -0.954 29.205 30.300 -0.235 0.000 0.858 292 R HN 0.545 nan 8.270 nan 0.000 0.439 293 A N -0.728 121.845 122.820 -0.411 0.000 1.924 293 A HA 0.019 4.346 4.320 0.011 0.000 0.211 293 A C 2.268 179.501 177.584 -0.584 0.000 1.198 293 A CA 0.938 52.739 52.037 -0.394 0.000 0.657 293 A CB -0.356 18.467 19.000 -0.295 0.000 0.852 293 A HN 0.272 nan 8.150 nan 0.000 0.454 294 S N 0.729 115.928 115.700 -0.836 0.000 2.393 294 S HA -0.286 4.190 4.470 0.011 0.000 0.234 294 S C 1.892 175.621 174.600 -1.451 0.000 1.064 294 S CA 2.037 59.354 58.200 -1.471 0.000 1.088 294 S CB -0.532 61.445 63.200 -2.038 0.000 0.939 294 S HN 0.793 nan 8.310 nan 0.000 0.448 295 R N 0.126 119.949 120.500 -1.128 0.000 2.357 295 R HA 0.128 4.474 4.340 0.011 0.000 0.202 295 R C 1.154 177.238 176.300 -0.360 0.000 1.047 295 R CA 0.685 56.333 56.100 -0.754 0.000 1.034 295 R CB -0.166 29.327 30.300 -1.345 0.000 0.875 295 R HN 0.336 nan 8.270 nan 0.000 0.473 296 I N -0.009 120.329 120.570 -0.387 0.000 3.873 296 I HA 0.174 4.351 4.170 0.011 0.000 0.284 296 I C 2.149 178.169 176.117 -0.162 0.000 1.186 296 I CA 0.662 61.842 61.300 -0.199 0.000 1.362 296 I CB -0.534 37.372 38.000 -0.157 0.000 1.432 296 I HN 0.190 nan 8.210 nan 0.000 0.454 297 A N 1.129 123.815 122.820 -0.224 0.000 1.865 297 A HA -0.201 4.126 4.320 0.011 0.000 0.217 297 A C 2.295 179.967 177.584 0.147 0.000 1.191 297 A CA 1.575 53.576 52.037 -0.060 0.000 0.623 297 A CB -1.142 17.799 19.000 -0.098 0.000 0.826 297 A HN 0.344 nan 8.150 nan 0.000 0.444 298 F N 0.123 119.941 119.950 -0.220 0.000 2.046 298 F HA -0.163 4.371 4.527 0.011 0.000 0.297 298 F C -0.110 175.659 175.800 -0.051 0.000 1.123 298 F CA 1.397 59.306 58.000 -0.152 0.000 1.199 298 F CB -1.437 37.325 39.000 -0.396 0.000 0.972 298 F HN 0.214 nan 8.300 nan 0.000 0.474 299 P HA -0.145 nan 4.420 nan 0.000 0.215 299 P C 1.713 179.166 177.300 0.255 0.000 1.153 299 P CA 1.232 64.380 63.100 0.080 0.000 0.853 299 P CB -0.042 31.637 31.700 -0.035 0.000 0.788 300 V N -0.206 119.814 119.914 0.176 0.000 2.221 300 V HA -0.210 3.916 4.120 0.011 0.000 0.242 300 V C 2.449 178.698 176.094 0.259 0.000 1.041 300 V CA 2.015 64.422 62.300 0.179 0.000 0.995 300 V CB -1.433 30.452 31.823 0.104 0.000 0.635 300 V HN -0.085 nan 8.190 nan 0.000 0.448 301 V N -0.335 119.754 119.914 0.292 0.000 2.527 301 V HA -0.325 3.802 4.120 0.011 0.000 0.255 301 V C 2.073 178.488 176.094 0.535 0.000 1.081 301 V CA 2.488 64.994 62.300 0.344 0.000 1.092 301 V CB -1.033 30.962 31.823 0.287 0.000 0.673 301 V HN 0.520 nan 8.190 nan 0.000 0.470 302 F N 0.740 120.988 119.950 0.496 0.000 2.009 302 F HA -0.115 4.419 4.527 0.012 0.000 0.293 302 F C 2.146 178.025 175.800 0.132 0.000 1.156 302 F CA 1.895 60.008 58.000 0.189 0.000 1.168 302 F CB -0.586 38.467 39.000 0.088 0.000 0.981 302 F HN 0.116 nan 8.300 nan 0.000 0.475 303 L N 0.198 121.611 121.223 0.317 0.000 2.197 303 L HA -0.209 4.137 4.340 0.011 0.000 0.215 303 L C 1.928 178.837 176.870 0.064 0.000 1.095 303 L CA 1.577 56.508 54.840 0.152 0.000 0.764 303 L CB -0.995 41.198 42.059 0.223 0.000 0.897 303 L HN 0.374 nan 8.230 nan 0.000 0.436 304 L N -0.522 120.765 121.223 0.107 0.000 2.007 304 L HA 0.022 4.369 4.340 0.011 0.000 0.205 304 L C 2.602 179.509 176.870 0.060 0.000 1.073 304 L CA 1.900 56.791 54.840 0.086 0.000 0.744 304 L CB -0.980 41.149 42.059 0.116 0.000 0.898 304 L HN 0.262 nan 8.230 nan 0.000 0.435 305 A N -0.688 122.178 122.820 0.076 0.000 1.948 305 A HA -0.286 4.041 4.320 0.011 0.000 0.220 305 A C 2.096 179.676 177.584 -0.006 0.000 1.177 305 A CA 2.341 54.420 52.037 0.070 0.000 0.636 305 A CB -0.999 18.088 19.000 0.146 0.000 0.815 305 A HN 0.614 nan 8.150 nan 0.000 0.449 306 N N -0.688 117.920 118.700 -0.152 0.000 2.188 306 N HA -0.028 4.719 4.740 0.011 0.000 0.184 306 N C 1.493 177.019 175.510 0.027 0.000 1.018 306 N CA 1.228 54.197 53.050 -0.135 0.000 0.858 306 N CB -0.274 38.023 38.487 -0.318 0.000 0.989 306 N HN 0.503 nan 8.380 nan 0.000 0.426 307 I N 0.476 121.066 120.570 0.032 0.000 2.179 307 I HA -0.248 3.928 4.170 0.011 0.000 0.242 307 I C 1.580 177.788 176.117 0.151 0.000 1.088 307 I CA 0.679 62.026 61.300 0.078 0.000 1.357 307 I CB -0.152 37.873 38.000 0.042 0.000 1.051 307 I HN 0.159 nan 8.210 nan 0.000 0.409 308 I N -0.195 120.450 120.570 0.124 0.000 2.118 308 I HA -0.305 3.871 4.170 0.011 0.000 0.241 308 I C 2.474 178.759 176.117 0.280 0.000 1.070 308 I CA 1.729 63.132 61.300 0.173 0.000 1.327 308 I CB -1.367 36.710 38.000 0.129 0.000 1.034 308 I HN 0.205 nan 8.210 nan 0.000 0.405 309 L N 0.931 122.308 121.223 0.257 0.000 1.948 309 L HA -0.125 4.221 4.340 0.011 0.000 0.212 309 L C 2.690 179.885 176.870 0.543 0.000 1.074 309 L CA 2.346 57.416 54.840 0.384 0.000 0.753 309 L CB -1.154 41.100 42.059 0.324 0.000 0.888 309 L HN 0.257 nan 8.230 nan 0.000 0.432 310 A N -0.819 122.274 122.820 0.455 0.000 1.909 310 A HA -0.382 3.945 4.320 0.011 0.000 0.221 310 A C 2.328 180.097 177.584 0.308 0.000 1.223 310 A CA 2.609 54.838 52.037 0.320 0.000 0.658 310 A CB -1.486 17.552 19.000 0.063 0.000 0.831 310 A HN 0.554 nan 8.150 nan 0.000 0.462 311 F N 0.019 120.067 119.950 0.163 0.000 2.046 311 F HA -0.169 4.364 4.527 0.011 0.000 0.297 311 F C 1.876 177.806 175.800 0.216 0.000 1.123 311 F CA 1.978 60.072 58.000 0.156 0.000 1.199 311 F CB -0.511 38.553 39.000 0.107 0.000 0.972 311 F HN 0.198 nan 8.300 nan 0.000 0.474 312 L N -0.356 121.031 121.223 0.274 0.000 2.151 312 L HA -0.270 4.076 4.340 0.011 0.000 0.215 312 L C 1.753 178.567 176.870 -0.094 0.000 1.084 312 L CA 1.921 56.788 54.840 0.045 0.000 0.764 312 L CB -1.111 41.001 42.059 0.087 0.000 0.891 312 L HN 0.270 nan 8.230 nan 0.000 0.435 313 F N -2.649 117.386 119.950 0.142 0.000 2.202 313 F HA -0.007 4.526 4.527 0.011 0.000 0.279 313 F C 1.981 177.815 175.800 0.056 0.000 1.077 313 F CA 0.992 59.089 58.000 0.161 0.000 1.193 313 F CB -0.518 38.699 39.000 0.361 0.000 1.090 313 F HN -0.116 nan 8.300 nan 0.000 0.516 314 F N 0.156 120.135 119.950 0.048 0.000 2.206 314 F HA 0.069 4.602 4.527 0.011 0.000 0.298 314 F C 2.517 178.242 175.800 -0.125 0.000 1.090 314 F CA 1.007 58.962 58.000 -0.074 0.000 1.323 314 F CB -1.555 37.340 39.000 -0.175 0.000 1.028 314 F HN -0.022 nan 8.300 nan 0.000 0.492 315 G N -1.636 107.141 108.800 -0.039 0.000 2.848 315 G HA2 -0.030 3.936 3.960 0.011 0.000 0.208 315 G HA3 -0.030 3.936 3.960 0.011 0.000 0.208 315 G C 0.113 174.781 174.900 -0.386 0.000 1.152 315 G CA 0.185 45.099 45.100 -0.310 0.000 0.789 315 G HN 0.278 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.718 119.950 -0.387 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.833 58.000 -0.278 0.000 1.383 316 F CB 0.000 38.825 39.000 -0.291 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574