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 1eir_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.464 174.600 -0.227 0.000 1.055 1 S CA 0.000 58.084 58.200 -0.193 0.000 1.107 1 S CB 0.000 63.098 63.200 -0.170 0.000 0.593 2 I N 3.783 124.171 120.570 -0.303 0.000 2.471 2 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 2 I C 1.341 177.251 176.117 -0.345 0.000 1.079 2 I CA 0.485 61.599 61.300 -0.311 0.000 1.398 2 I CB 1.011 38.798 38.000 -0.355 0.000 1.403 2 I HN 0.334 nan 8.210 nan 0.000 0.530 3 E N 6.539 126.590 120.200 -0.249 0.000 2.122 3 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 3 E C 0.461 176.952 176.600 -0.181 0.000 0.977 3 E CA 0.585 56.862 56.400 -0.205 0.000 0.820 3 E CB 0.416 30.022 29.700 -0.157 0.000 0.770 3 E HN 0.658 nan 8.360 nan 0.000 0.462 4 R N -0.840 119.564 120.500 -0.159 0.000 2.774 4 R HA 0.310 4.649 4.340 -0.000 0.000 0.279 4 R C -1.495 174.794 176.300 -0.018 0.000 1.022 4 R CA -0.812 55.239 56.100 -0.081 0.000 0.855 4 R CB 0.279 30.545 30.300 -0.057 0.000 1.279 4 R HN -0.017 nan 8.270 nan 0.000 0.485 5 L N 1.698 122.952 121.223 0.052 0.000 2.260 5 L HA 0.520 4.859 4.340 -0.000 0.000 0.289 5 L C 0.669 177.571 176.870 0.054 0.000 1.057 5 L CA 0.605 55.502 54.840 0.095 0.000 0.811 5 L CB 1.426 43.586 42.059 0.168 0.000 1.184 5 L HN 0.913 nan 8.230 nan 0.000 0.429 6 G N 4.529 113.353 108.800 0.041 0.000 2.576 6 G HA2 0.093 4.053 3.960 -0.000 0.000 0.210 6 G HA3 0.093 4.053 3.960 -0.000 0.000 0.210 6 G C -0.351 174.537 174.900 -0.020 0.000 1.143 6 G CA 0.769 45.909 45.100 0.067 0.000 0.819 6 G HN 0.660 nan 8.290 nan 0.000 0.534 7 Y N -1.821 118.420 120.300 -0.098 0.000 2.638 7 Y HA 0.770 5.320 4.550 -0.000 0.000 0.335 7 Y C -1.531 174.281 175.900 -0.147 0.000 1.155 7 Y CA -2.336 55.605 58.100 -0.265 0.000 1.046 7 Y CB 0.949 38.944 38.460 -0.776 0.000 1.303 7 Y HN -0.083 nan 8.280 nan 0.000 0.460 8 L N 1.734 123.021 121.223 0.107 0.000 2.431 8 L HA 0.864 5.204 4.340 -0.000 0.000 0.266 8 L C -0.239 176.401 176.870 -0.383 0.000 0.978 8 L CA -1.128 53.557 54.840 -0.259 0.000 0.822 8 L CB 2.669 44.447 42.059 -0.468 0.000 1.310 8 L HN 1.067 nan 8.230 nan 0.000 0.409 9 G N 1.666 109.850 108.800 -1.027 0.000 2.544 9 G HA2 0.711 4.671 3.960 -0.000 0.000 0.313 9 G HA3 0.711 4.671 3.960 -0.000 0.000 0.313 9 G C -1.435 172.857 174.900 -1.012 0.000 1.316 9 G CA -0.223 44.199 45.100 -1.131 0.000 0.944 9 G HN 0.246 nan 8.290 nan 0.000 0.489 10 F N 1.115 120.789 119.950 -0.461 0.000 2.492 10 F HA 0.665 5.192 4.527 -0.000 0.000 0.327 10 F C 0.544 176.123 175.800 -0.370 0.000 1.079 10 F CA -0.781 56.932 58.000 -0.478 0.000 0.967 10 F CB 2.784 41.314 39.000 -0.783 0.000 1.169 10 F HN 0.569 nan 8.300 nan 0.000 0.472 11 A N 2.936 125.694 122.820 -0.103 0.000 2.293 11 A HA 0.710 5.029 4.320 -0.000 0.000 0.312 11 A C -0.911 176.596 177.584 -0.128 0.000 1.309 11 A CA -0.587 51.397 52.037 -0.090 0.000 0.839 11 A CB 0.336 19.318 19.000 -0.030 0.000 1.155 11 A HN 0.736 nan 8.150 nan 0.000 0.501 12 V N 0.596 120.391 119.914 -0.198 0.000 2.960 12 V HA 0.580 4.700 4.120 -0.000 0.000 0.315 12 V C 0.665 176.736 176.094 -0.037 0.000 1.087 12 V CA -0.776 61.419 62.300 -0.174 0.000 0.982 12 V CB 1.797 33.317 31.823 -0.504 0.000 1.039 12 V HN 0.714 nan 8.190 nan 0.000 0.437 13 K N -0.020 120.403 120.400 0.038 0.000 2.305 13 K HA 0.156 4.476 4.320 -0.000 0.000 0.199 13 K C 0.141 176.788 176.600 0.078 0.000 1.047 13 K CA 1.020 57.338 56.287 0.052 0.000 0.976 13 K CB 0.173 32.706 32.500 0.055 0.000 0.765 13 K HN 0.812 nan 8.250 nan 0.000 0.474 14 D N 0.323 120.810 120.400 0.144 0.000 2.404 14 D HA 0.079 4.719 4.640 -0.000 0.000 0.267 14 D C 0.686 177.133 176.300 0.245 0.000 1.194 14 D CA -0.175 53.925 54.000 0.166 0.000 0.910 14 D CB 1.135 42.024 40.800 0.149 0.000 1.090 14 D HN -0.262 nan 8.370 nan 0.000 0.511 15 V N 3.925 123.936 119.914 0.162 0.000 2.343 15 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 15 V C -0.799 175.436 176.094 0.235 0.000 1.051 15 V CA 1.355 63.766 62.300 0.186 0.000 1.036 15 V CB -1.175 30.717 31.823 0.115 0.000 0.654 15 V HN 0.429 nan 8.190 nan 0.000 0.451 16 P HA -0.139 nan 4.420 nan 0.000 0.215 16 P C 1.717 179.132 177.300 0.191 0.000 1.153 16 P CA 2.055 65.254 63.100 0.165 0.000 0.853 16 P CB -0.146 31.616 31.700 0.104 0.000 0.788 17 A N -1.717 121.203 122.820 0.167 0.000 1.898 17 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 17 A C 2.108 179.792 177.584 0.166 0.000 1.181 17 A CA 1.258 53.367 52.037 0.120 0.000 0.620 17 A CB -1.849 17.171 19.000 0.033 0.000 0.819 17 A HN 0.195 nan 8.150 nan 0.000 0.442 18 W N 0.028 121.374 121.300 0.077 0.000 2.402 18 W HA -0.061 4.599 4.660 -0.000 0.000 0.286 18 W C 1.965 178.531 176.519 0.078 0.000 1.221 18 W CA 1.475 58.871 57.345 0.085 0.000 1.257 18 W CB -0.174 29.293 29.460 0.011 0.000 1.120 18 W HN 0.592 nan 8.180 nan 0.000 0.551 19 D N -1.794 118.804 120.400 0.329 0.000 2.117 19 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 19 D C 1.931 178.347 176.300 0.193 0.000 0.982 19 D CA 1.747 55.907 54.000 0.266 0.000 0.828 19 D CB -0.165 40.842 40.800 0.345 0.000 0.967 19 D HN 0.186 nan 8.370 nan 0.000 0.464 20 H N -1.377 117.774 119.070 0.135 0.000 2.357 20 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 20 H C 1.712 177.087 175.328 0.078 0.000 1.082 20 H CA 1.733 57.837 56.048 0.094 0.000 1.342 20 H CB -0.405 29.404 29.762 0.077 0.000 1.389 20 H HN 0.242 nan 8.280 nan 0.000 0.511 21 F N 0.821 120.761 119.950 -0.017 0.000 2.046 21 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 21 F C 1.942 177.655 175.800 -0.144 0.000 1.123 21 F CA 1.667 59.588 58.000 -0.131 0.000 1.199 21 F CB -0.687 38.139 39.000 -0.291 0.000 0.972 21 F HN 0.181 nan 8.300 nan 0.000 0.474 22 L N -0.095 120.938 121.223 -0.317 0.000 2.131 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 22 L C 2.407 179.142 176.870 -0.224 0.000 1.092 22 L CA 1.714 56.312 54.840 -0.402 0.000 0.759 22 L CB -1.083 40.696 42.059 -0.468 0.000 0.903 22 L HN 0.437 nan 8.230 nan 0.000 0.435 23 T N -3.771 110.695 114.554 -0.146 0.000 2.898 23 T HA -0.002 4.348 4.350 -0.000 0.000 0.241 23 T C 1.872 176.503 174.700 -0.116 0.000 1.024 23 T CA -0.017 62.058 62.100 -0.042 0.000 1.174 23 T CB -0.063 68.834 68.868 0.047 0.000 0.873 23 T HN -0.051 nan 8.240 nan 0.000 0.422 24 K N 1.711 121.952 120.400 -0.264 0.000 2.148 24 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 24 K C 2.553 179.016 176.600 -0.228 0.000 1.050 24 K CA 0.980 57.086 56.287 -0.301 0.000 0.942 24 K CB -0.639 31.499 32.500 -0.603 0.000 0.724 24 K HN 0.408 nan 8.250 nan 0.000 0.446 25 S N 0.404 115.951 115.700 -0.255 0.000 2.384 25 S HA -0.003 4.467 4.470 -0.000 0.000 0.217 25 S C 2.167 176.643 174.600 -0.206 0.000 1.041 25 S CA 0.583 58.664 58.200 -0.199 0.000 0.948 25 S CB -0.115 62.983 63.200 -0.169 0.000 0.872 25 S HN -0.039 nan 8.310 nan 0.000 0.512 26 V N 0.963 120.714 119.914 -0.271 0.000 2.453 26 V HA 0.120 4.240 4.120 -0.000 0.000 0.247 26 V C 1.938 178.187 176.094 0.258 0.000 1.048 26 V CA 1.426 63.694 62.300 -0.053 0.000 1.049 26 V CB -1.132 30.595 31.823 -0.161 0.000 0.672 26 V HN 0.729 nan 8.190 nan 0.000 0.457 27 G N -0.638 108.255 108.800 0.155 0.000 2.179 27 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 27 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 27 G C 0.134 175.269 174.900 0.391 0.000 0.990 27 G CA 0.046 45.311 45.100 0.275 0.000 0.646 27 G HN 0.382 nan 8.290 nan 0.000 0.517 28 L N 0.614 122.022 121.223 0.308 0.000 2.479 28 L HA 0.431 4.771 4.340 -0.000 0.000 0.270 28 L C 1.232 178.292 176.870 0.318 0.000 1.236 28 L CA 0.130 55.171 54.840 0.336 0.000 0.823 28 L CB 0.638 42.809 42.059 0.187 0.000 1.098 28 L HN 0.408 nan 8.230 nan 0.000 0.500 29 M N 1.781 121.617 119.600 0.393 0.000 2.180 29 M HA 0.451 4.931 4.480 -0.000 0.000 0.350 29 M C -0.326 176.114 176.300 0.233 0.000 1.125 29 M CA -0.583 54.841 55.300 0.207 0.000 1.031 29 M CB 1.483 34.127 32.600 0.074 0.000 1.623 29 M HN 0.648 nan 8.290 nan 0.000 0.451 30 A N 4.197 127.113 122.820 0.160 0.000 2.492 30 A HA 0.543 4.863 4.320 -0.000 0.000 0.254 30 A C 0.304 177.862 177.584 -0.044 0.000 1.091 30 A CA 0.141 52.199 52.037 0.035 0.000 0.768 30 A CB -0.159 18.869 19.000 0.046 0.000 1.028 30 A HN 1.048 nan 8.150 nan 0.000 0.498 31 A N 3.000 125.732 122.820 -0.146 0.000 2.956 31 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 31 A C 1.094 178.605 177.584 -0.120 0.000 0.993 31 A CA 0.677 52.666 52.037 -0.080 0.000 1.032 31 A CB -0.903 18.096 19.000 -0.002 0.000 1.129 31 A HN 2.830 nan 8.150 nan 0.000 0.505 32 G N 0.361 109.077 108.800 -0.140 0.000 2.539 32 G HA2 0.127 4.087 3.960 -0.000 0.000 0.256 32 G HA3 0.127 4.087 3.960 -0.000 0.000 0.256 32 G C 0.161 174.954 174.900 -0.178 0.000 1.233 32 G CA 0.327 45.350 45.100 -0.128 0.000 0.936 32 G HN 2.238 nan 8.290 nan 0.000 0.571 33 S N -1.405 114.203 115.700 -0.153 0.000 2.579 33 S HA 0.913 5.383 4.470 -0.000 0.000 0.272 33 S C -0.507 173.981 174.600 -0.187 0.000 1.141 33 S CA 0.460 58.554 58.200 -0.177 0.000 0.843 33 S CB 1.870 64.993 63.200 -0.128 0.000 1.122 33 S HN 2.551 nan 8.310 nan 0.000 0.468 34 A N 1.277 123.956 122.820 -0.234 0.000 2.466 34 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 34 A C 0.932 178.393 177.584 -0.205 0.000 1.234 34 A CA 0.032 51.921 52.037 -0.247 0.000 0.752 34 A CB -0.081 18.686 19.000 -0.389 0.000 1.153 34 A HN 2.658 nan 8.150 nan 0.000 0.458 35 G N 2.384 111.096 108.800 -0.146 0.000 2.531 35 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.274 35 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.274 35 G C 0.450 175.289 174.900 -0.102 0.000 1.159 35 G CA 0.555 45.585 45.100 -0.118 0.000 0.969 35 G HN 1.273 nan 8.290 nan 0.000 0.554 36 D N 1.515 121.860 120.400 -0.091 0.000 2.325 36 D HA 0.463 5.103 4.640 -0.000 0.000 0.225 36 D C 0.864 177.121 176.300 -0.072 0.000 1.096 36 D CA 0.770 54.729 54.000 -0.068 0.000 0.844 36 D CB 0.108 40.878 40.800 -0.050 0.000 0.925 36 D HN 1.039 nan 8.370 nan 0.000 0.513 37 A N 0.651 123.404 122.820 -0.111 0.000 2.276 37 A HA 0.628 4.948 4.320 -0.000 0.000 0.316 37 A C 0.096 177.594 177.584 -0.143 0.000 1.229 37 A CA -0.627 51.338 52.037 -0.120 0.000 0.851 37 A CB 1.222 20.114 19.000 -0.181 0.000 1.165 37 A HN 0.279 nan 8.150 nan 0.000 0.513 38 A N 2.899 125.671 122.820 -0.080 0.000 2.331 38 A HA 0.644 4.964 4.320 -0.000 0.000 0.283 38 A C -0.196 177.229 177.584 -0.265 0.000 1.142 38 A CA -0.281 51.667 52.037 -0.150 0.000 0.812 38 A CB 0.052 19.051 19.000 -0.001 0.000 1.074 38 A HN 0.832 nan 8.150 nan 0.000 0.497 39 L N 1.751 122.700 121.223 -0.457 0.000 2.331 39 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 39 L C -1.172 175.325 176.870 -0.622 0.000 1.022 39 L CA -0.602 54.024 54.840 -0.357 0.000 0.812 39 L CB 1.267 43.190 42.059 -0.227 0.000 1.257 39 L HN 0.721 nan 8.230 nan 0.000 0.435 40 Y N 0.741 121.145 120.300 0.173 0.000 2.477 40 Y HA 0.565 5.115 4.550 -0.000 0.000 0.347 40 Y C -0.233 175.769 175.900 0.170 0.000 0.981 40 Y CA -0.835 57.363 58.100 0.162 0.000 1.033 40 Y CB 2.051 40.604 38.460 0.154 0.000 1.245 40 Y HN 0.422 nan 8.280 nan 0.000 0.455 41 R N 0.693 121.366 120.500 0.288 0.000 2.732 41 R HA 0.790 5.130 4.340 -0.000 0.000 0.278 41 R C -0.032 176.367 176.300 0.165 0.000 0.976 41 R CA -0.479 55.746 56.100 0.208 0.000 0.963 41 R CB 1.764 32.206 30.300 0.236 0.000 1.150 41 R HN 0.871 nan 8.270 nan 0.000 0.478 42 A N 0.932 123.632 122.820 -0.199 0.000 2.312 42 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 42 A C -0.130 176.807 177.584 -1.079 0.000 1.256 42 A CA 0.424 52.062 52.037 -0.666 0.000 0.966 42 A CB 0.243 18.867 19.000 -0.627 0.000 1.053 42 A HN 0.806 nan 8.150 nan 0.000 0.510 43 D N -2.581 117.441 120.400 -0.630 0.000 4.113 43 D HA 0.028 4.668 4.640 -0.000 0.000 0.322 43 D C 0.962 177.124 176.300 -0.231 0.000 1.576 43 D CA 0.360 54.087 54.000 -0.454 0.000 0.977 43 D CB -0.578 40.055 40.800 -0.279 0.000 1.429 43 D HN -0.113 nan 8.370 nan 0.000 0.645 44 Q N -0.092 119.532 119.800 -0.292 0.000 2.435 44 Q HA 0.037 4.376 4.340 -0.000 0.000 0.207 44 Q C 0.060 175.859 176.000 -0.335 0.000 0.956 44 Q CA 0.453 55.971 55.803 -0.475 0.000 0.917 44 Q CB 0.015 28.100 28.738 -1.088 0.000 0.997 44 Q HN 0.217 nan 8.270 nan 0.000 0.497 45 R N 0.613 120.986 120.500 -0.211 0.000 2.694 45 R HA 0.255 4.595 4.340 -0.000 0.000 0.268 45 R C 1.285 177.535 176.300 -0.083 0.000 1.061 45 R CA 0.686 56.699 56.100 -0.144 0.000 1.133 45 R CB 0.228 30.428 30.300 -0.166 0.000 1.020 45 R HN 0.277 nan 8.270 nan 0.000 0.475 46 A N 3.289 126.095 122.820 -0.023 0.000 1.940 46 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 46 A C 0.363 178.076 177.584 0.214 0.000 1.176 46 A CA 1.587 53.681 52.037 0.096 0.000 0.631 46 A CB -0.227 18.886 19.000 0.187 0.000 0.814 46 A HN 0.763 nan 8.150 nan 0.000 0.446 47 W N -4.302 116.963 121.300 -0.058 0.000 3.275 47 W HA 0.687 5.347 4.660 -0.000 0.000 0.306 47 W C -0.552 175.954 176.519 -0.021 0.000 1.259 47 W CA -0.801 56.516 57.345 -0.047 0.000 1.194 47 W CB 0.561 29.969 29.460 -0.087 0.000 1.375 47 W HN -0.163 nan 8.180 nan 0.000 0.564 48 R N 1.037 121.559 120.500 0.038 0.000 2.350 48 R HA 0.435 4.775 4.340 -0.000 0.000 0.199 48 R C 0.123 176.479 176.300 0.094 0.000 0.876 48 R CA 0.277 56.309 56.100 -0.113 0.000 1.062 48 R CB 0.983 31.240 30.300 -0.071 0.000 1.263 48 R HN 0.511 nan 8.270 nan 0.000 0.641 49 I N 0.912 121.695 120.570 0.354 0.000 2.499 49 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 49 I C -0.792 175.645 176.117 0.533 0.000 1.048 49 I CA -0.991 60.549 61.300 0.401 0.000 1.062 49 I CB 2.201 40.381 38.000 0.299 0.000 1.238 49 I HN -0.085 nan 8.210 nan 0.000 0.426 50 A N 6.093 129.147 122.820 0.390 0.000 2.337 50 A HA 0.860 5.180 4.320 -0.000 0.000 0.329 50 A C -0.983 176.685 177.584 0.140 0.000 1.146 50 A CA -0.522 51.610 52.037 0.160 0.000 0.800 50 A CB 1.650 20.559 19.000 -0.150 0.000 1.220 50 A HN 0.428 nan 8.150 nan 0.000 0.472 51 V N 3.878 123.881 119.914 0.149 0.000 2.482 51 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 51 V C -0.273 175.828 176.094 0.012 0.000 1.026 51 V CA -0.452 61.884 62.300 0.060 0.000 0.856 51 V CB 1.312 33.225 31.823 0.150 0.000 1.001 51 V HN 1.064 nan 8.190 nan 0.000 0.424 52 Q N 6.351 126.125 119.800 -0.043 0.000 2.416 52 Q HA 0.690 5.030 4.340 -0.000 0.000 0.279 52 Q C -2.954 173.017 176.000 -0.048 0.000 1.101 52 Q CA -2.374 53.409 55.803 -0.034 0.000 0.830 52 Q CB 3.109 31.830 28.738 -0.029 0.000 1.402 52 Q HN 0.406 nan 8.270 nan 0.000 0.445 53 P HA 0.397 nan 4.420 nan 0.000 0.279 53 P C -0.566 176.721 177.300 -0.022 0.000 1.239 53 P CA 0.201 63.288 63.100 -0.022 0.000 0.789 53 P CB 1.084 32.781 31.700 -0.005 0.000 0.933 54 G N 1.500 110.288 108.800 -0.020 0.000 2.556 54 G HA2 0.126 4.086 3.960 -0.000 0.000 0.294 54 G HA3 0.126 4.086 3.960 -0.000 0.000 0.294 54 G C 0.103 175.001 174.900 -0.003 0.000 1.516 54 G CA -0.371 44.722 45.100 -0.011 0.000 0.824 54 G HN 0.258 nan 8.290 nan 0.000 0.535 55 E N 0.232 120.435 120.200 0.005 0.000 2.274 55 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 55 E C 2.564 179.174 176.600 0.017 0.000 0.996 55 E CA 0.155 56.563 56.400 0.012 0.000 0.840 55 E CB 0.067 29.774 29.700 0.012 0.000 0.772 55 E HN 0.384 nan 8.360 nan 0.000 0.491 56 L N 1.558 122.789 121.223 0.014 0.000 2.021 56 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 56 L C 0.358 177.248 176.870 0.033 0.000 1.074 56 L CA 1.652 56.505 54.840 0.021 0.000 0.760 56 L CB -0.386 41.681 42.059 0.014 0.000 0.889 56 L HN 0.100 nan 8.230 nan 0.000 0.433 57 D N 0.145 120.560 120.400 0.026 0.000 2.689 57 D HA -0.204 4.436 4.640 -0.000 0.000 0.237 57 D C -0.282 176.076 176.300 0.096 0.000 1.148 57 D CA 1.028 55.062 54.000 0.058 0.000 0.656 57 D CB -0.655 40.195 40.800 0.082 0.000 1.050 57 D HN 0.510 nan 8.370 nan 0.000 0.426 58 D N -1.058 119.391 120.400 0.082 0.000 2.643 58 D HA 0.312 4.952 4.640 -0.000 0.000 0.283 58 D C -0.864 175.497 176.300 0.102 0.000 1.242 58 D CA -0.734 53.342 54.000 0.127 0.000 0.863 58 D CB 1.051 41.895 40.800 0.073 0.000 1.382 58 D HN 0.012 nan 8.370 nan 0.000 0.444 59 L N 1.454 122.693 121.223 0.026 0.000 2.513 59 L HA 0.425 4.764 4.340 -0.000 0.000 0.272 59 L C 0.937 177.651 176.870 -0.261 0.000 1.187 59 L CA 0.548 55.171 54.840 -0.362 0.000 0.895 59 L CB 0.664 42.421 42.059 -0.503 0.000 1.147 59 L HN 0.520 nan 8.230 nan 0.000 0.483 60 A N 5.285 127.909 122.820 -0.326 0.000 1.997 60 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 60 A C -0.095 177.543 177.584 0.090 0.000 1.178 60 A CA 1.204 53.204 52.037 -0.062 0.000 0.698 60 A CB -0.261 18.783 19.000 0.074 0.000 0.842 60 A HN 0.886 nan 8.150 nan 0.000 0.458 61 Y N -5.158 115.042 120.300 -0.165 0.000 2.732 61 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 61 Y C -0.835 175.004 175.900 -0.103 0.000 1.203 61 Y CA -1.310 56.745 58.100 -0.075 0.000 1.092 61 Y CB 0.416 38.894 38.460 0.030 0.000 1.345 61 Y HN 0.329 nan 8.280 nan 0.000 0.458 62 A N 0.783 123.658 122.820 0.091 0.000 2.398 62 A HA 0.791 5.111 4.320 -0.000 0.000 0.301 62 A C -0.519 177.077 177.584 0.020 0.000 1.041 62 A CA -0.466 51.570 52.037 -0.002 0.000 0.711 62 A CB 1.163 20.183 19.000 0.033 0.000 1.240 62 A HN 1.630 nan 8.150 nan 0.000 0.420 63 G N 1.462 110.008 108.800 -0.423 0.000 2.329 63 G HA2 0.547 4.507 3.960 -0.000 0.000 0.309 63 G HA3 0.547 4.507 3.960 -0.000 0.000 0.309 63 G C -0.534 174.259 174.900 -0.178 0.000 1.110 63 G CA -0.387 44.241 45.100 -0.786 0.000 0.923 63 G HN 0.660 nan 8.290 nan 0.000 0.430 64 L N 2.221 123.484 121.223 0.067 0.000 2.272 64 L HA 0.433 4.772 4.340 -0.000 0.000 0.289 64 L C 0.427 177.207 176.870 -0.151 0.000 1.032 64 L CA -0.644 54.225 54.840 0.048 0.000 0.810 64 L CB 1.751 43.875 42.059 0.109 0.000 1.205 64 L HN 0.539 nan 8.230 nan 0.000 0.422 65 E N 3.334 123.339 120.200 -0.325 0.000 2.216 65 E HA 0.524 4.873 4.350 -0.000 0.000 0.279 65 E C -0.939 175.432 176.600 -0.381 0.000 0.997 65 E CA -0.696 55.288 56.400 -0.693 0.000 0.817 65 E CB 1.931 31.249 29.700 -0.638 0.000 1.096 65 E HN 0.440 nan 8.360 nan 0.000 0.393 66 V N 1.100 120.805 119.914 -0.349 0.000 3.103 66 V HA 0.383 4.503 4.120 -0.000 0.000 0.318 66 V C 0.166 176.176 176.094 -0.140 0.000 1.114 66 V CA -0.626 61.553 62.300 -0.201 0.000 1.020 66 V CB 1.821 33.546 31.823 -0.162 0.000 1.085 66 V HN 0.677 nan 8.190 nan 0.000 0.446 67 D N 0.993 121.329 120.400 -0.106 0.000 2.323 67 D HA 0.171 4.811 4.640 -0.000 0.000 0.209 67 D C 0.052 176.337 176.300 -0.025 0.000 0.973 67 D CA 1.563 55.529 54.000 -0.057 0.000 0.874 67 D CB 0.136 40.899 40.800 -0.062 0.000 0.930 67 D HN 1.002 nan 8.370 nan 0.000 0.521 68 D N -2.780 117.552 120.400 -0.112 0.000 2.738 68 D HA 0.396 5.036 4.640 -0.000 0.000 0.308 68 D C 0.505 176.368 176.300 -0.729 0.000 1.311 68 D CA -0.536 53.325 54.000 -0.233 0.000 0.799 68 D CB 0.500 41.211 40.800 -0.149 0.000 1.332 68 D HN -0.188 nan 8.370 nan 0.000 0.441 69 A N 0.024 122.264 122.820 -0.966 0.000 1.933 69 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 69 A C 2.179 179.473 177.584 -0.483 0.000 1.175 69 A CA 2.541 53.940 52.037 -1.062 0.000 0.628 69 A CB -1.380 17.305 19.000 -0.525 0.000 0.814 69 A HN 0.759 nan 8.150 nan 0.000 0.444 70 A N -0.111 122.527 122.820 -0.304 0.000 1.902 70 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 70 A C 2.511 179.986 177.584 -0.181 0.000 1.181 70 A CA 2.049 53.974 52.037 -0.186 0.000 0.623 70 A CB -1.039 17.882 19.000 -0.132 0.000 0.818 70 A HN 1.077 nan 8.150 nan 0.000 0.443 71 A N -0.629 122.069 122.820 -0.204 0.000 1.940 71 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 71 A C 2.141 179.621 177.584 -0.173 0.000 1.176 71 A CA 1.724 53.658 52.037 -0.172 0.000 0.631 71 A CB -0.589 18.312 19.000 -0.165 0.000 0.814 71 A HN 0.607 nan 8.150 nan 0.000 0.446 72 L N -0.428 120.667 121.223 -0.213 0.000 2.083 72 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 72 L C 2.208 179.008 176.870 -0.118 0.000 1.083 72 L CA 1.982 56.737 54.840 -0.142 0.000 0.752 72 L CB -0.373 41.631 42.059 -0.092 0.000 0.899 72 L HN 0.302 nan 8.230 nan 0.000 0.433 73 E N -0.335 119.793 120.200 -0.119 0.000 2.150 73 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 73 E C 2.391 178.937 176.600 -0.089 0.000 0.985 73 E CA 0.870 57.224 56.400 -0.077 0.000 0.814 73 E CB -0.217 29.444 29.700 -0.064 0.000 0.752 73 E HN 0.453 nan 8.360 nan 0.000 0.466 74 R N -0.363 120.073 120.500 -0.106 0.000 2.115 74 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 74 R C 2.168 178.391 176.300 -0.128 0.000 1.111 74 R CA 0.909 56.947 56.100 -0.104 0.000 0.976 74 R CB 0.014 30.251 30.300 -0.104 0.000 0.870 74 R HN 0.085 nan 8.270 nan 0.000 0.445 75 M N -0.633 118.873 119.600 -0.155 0.000 2.156 75 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 75 M C 2.289 178.422 176.300 -0.278 0.000 1.067 75 M CA 1.332 56.513 55.300 -0.199 0.000 1.131 75 M CB -0.914 31.569 32.600 -0.195 0.000 1.368 75 M HN 0.167 nan 8.290 nan 0.000 0.416 76 A N 0.483 123.132 122.820 -0.285 0.000 1.940 76 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 76 A C 1.878 179.343 177.584 -0.198 0.000 1.176 76 A CA 2.007 53.802 52.037 -0.404 0.000 0.631 76 A CB -0.746 18.177 19.000 -0.130 0.000 0.814 76 A HN 0.410 nan 8.150 nan 0.000 0.446 77 D N -0.147 120.191 120.400 -0.104 0.000 2.117 77 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 77 D C 1.980 178.242 176.300 -0.063 0.000 0.987 77 D CA 1.341 55.312 54.000 -0.048 0.000 0.829 77 D CB -0.232 40.539 40.800 -0.047 0.000 0.961 77 D HN 0.506 nan 8.370 nan 0.000 0.460 78 K N 0.422 120.755 120.400 -0.112 0.000 1.985 78 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 78 K C 2.450 178.987 176.600 -0.105 0.000 1.047 78 K CA 0.549 56.770 56.287 -0.111 0.000 0.932 78 K CB -0.406 32.006 32.500 -0.146 0.000 0.716 78 K HN 0.143 nan 8.250 nan 0.000 0.439 79 L N 0.770 121.888 121.223 -0.174 0.000 2.013 79 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 79 L C 2.832 179.735 176.870 0.055 0.000 1.073 79 L CA 1.401 56.166 54.840 -0.126 0.000 0.753 79 L CB -0.475 41.347 42.059 -0.395 0.000 0.890 79 L HN 0.243 nan 8.230 nan 0.000 0.432 80 R N -0.146 120.417 120.500 0.105 0.000 2.083 80 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 80 R C 2.393 178.744 176.300 0.085 0.000 1.137 80 R CA 1.848 58.061 56.100 0.189 0.000 0.951 80 R CB -0.120 30.289 30.300 0.181 0.000 0.851 80 R HN 0.354 nan 8.270 nan 0.000 0.434 81 Q N -0.793 119.028 119.800 0.035 0.000 2.124 81 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 81 Q C 1.805 177.813 176.000 0.013 0.000 0.977 81 Q CA 1.831 57.642 55.803 0.014 0.000 0.850 81 Q CB 0.010 28.743 28.738 -0.008 0.000 0.901 81 Q HN 0.417 nan 8.270 nan 0.000 0.429 82 A N -0.615 122.210 122.820 0.009 0.000 2.206 82 A HA 0.267 4.587 4.320 -0.000 0.000 0.211 82 A C 1.486 179.093 177.584 0.038 0.000 1.158 82 A CA 0.812 52.856 52.037 0.012 0.000 0.761 82 A CB -0.465 18.529 19.000 -0.009 0.000 0.801 82 A HN 0.465 nan 8.150 nan 0.000 0.473 83 G N -1.398 107.435 108.800 0.056 0.000 2.143 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 83 G C 0.099 175.050 174.900 0.085 0.000 0.991 83 G CA 0.158 45.295 45.100 0.062 0.000 0.689 83 G HN 0.841 nan 8.290 nan 0.000 0.522 84 V N 1.067 121.056 119.914 0.126 0.000 2.432 84 V HA 0.645 4.765 4.120 -0.000 0.000 0.271 84 V C 1.083 177.333 176.094 0.260 0.000 1.046 84 V CA -0.272 62.128 62.300 0.165 0.000 0.945 84 V CB 1.005 32.939 31.823 0.186 0.000 0.992 84 V HN 1.077 nan 8.190 nan 0.000 0.471 85 A N 6.425 129.347 122.820 0.171 0.000 2.425 85 A HA 0.761 5.080 4.320 -0.000 0.000 0.249 85 A C -0.465 177.276 177.584 0.261 0.000 1.084 85 A CA -0.013 52.102 52.037 0.130 0.000 0.781 85 A CB -0.042 18.975 19.000 0.028 0.000 1.019 85 A HN 1.142 nan 8.150 nan 0.000 0.490 86 F N -1.290 118.670 119.950 0.017 0.000 2.693 86 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 86 F C -0.651 175.161 175.800 0.020 0.000 1.129 86 F CA -0.728 57.287 58.000 0.025 0.000 0.948 86 F CB 1.320 40.341 39.000 0.034 0.000 1.315 86 F HN 0.348 nan 8.300 nan 0.000 0.447 87 T N 1.605 116.232 114.554 0.122 0.000 2.841 87 T HA 0.399 4.748 4.350 -0.000 0.000 0.285 87 T C -0.717 174.070 174.700 0.145 0.000 0.991 87 T CA -0.649 61.462 62.100 0.017 0.000 0.966 87 T CB 1.540 70.408 68.868 -0.000 0.000 0.962 87 T HN 0.773 nan 8.240 nan 0.000 0.438 88 R N 1.832 122.410 120.500 0.130 0.000 2.421 88 R HA 0.368 4.708 4.340 -0.000 0.000 0.305 88 R C 0.938 177.298 176.300 0.099 0.000 1.039 88 R CA -0.107 56.089 56.100 0.161 0.000 1.003 88 R CB 0.196 30.580 30.300 0.141 0.000 0.959 88 R HN 0.834 nan 8.270 nan 0.000 0.427 89 G N 3.386 112.249 108.800 0.105 0.000 2.380 89 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.242 89 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.242 89 G C -0.316 174.613 174.900 0.048 0.000 1.298 89 G CA -0.588 44.551 45.100 0.065 0.000 0.878 89 G HN 0.789 nan 8.290 nan 0.000 0.542 90 D N 0.665 121.078 120.400 0.023 0.000 2.433 90 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 90 D C 1.287 177.593 176.300 0.010 0.000 1.226 90 D CA -0.646 53.363 54.000 0.015 0.000 1.015 90 D CB 0.597 41.398 40.800 0.001 0.000 1.091 90 D HN 0.332 nan 8.370 nan 0.000 0.527 91 E N -0.168 120.036 120.200 0.007 0.000 2.085 91 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 91 E C 1.959 178.552 176.600 -0.011 0.000 0.994 91 E CA 2.074 58.476 56.400 0.002 0.000 0.801 91 E CB -0.771 28.930 29.700 0.002 0.000 0.743 91 E HN 0.522 nan 8.360 nan 0.000 0.453 92 A N 0.251 123.060 122.820 -0.019 0.000 1.877 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 92 A C 2.199 179.755 177.584 -0.047 0.000 1.186 92 A CA 1.607 53.624 52.037 -0.034 0.000 0.620 92 A CB -0.835 18.143 19.000 -0.037 0.000 0.822 92 A HN 0.380 nan 8.150 nan 0.000 0.443 93 L N -0.632 120.566 121.223 -0.042 0.000 2.056 93 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 93 L C 2.512 179.357 176.870 -0.043 0.000 1.078 93 L CA 2.016 56.823 54.840 -0.056 0.000 0.749 93 L CB -0.575 41.460 42.059 -0.040 0.000 0.901 93 L HN 0.441 nan 8.230 nan 0.000 0.433 94 M N -1.479 118.112 119.600 -0.015 0.000 2.149 94 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 94 M C 2.279 178.568 176.300 -0.018 0.000 1.064 94 M CA 1.687 56.985 55.300 -0.004 0.000 1.102 94 M CB -0.246 32.358 32.600 0.006 0.000 1.369 94 M HN 0.282 nan 8.290 nan 0.000 0.408 95 Q N 0.142 119.925 119.800 -0.030 0.000 2.079 95 Q HA -0.205 4.134 4.340 -0.000 0.000 0.200 95 Q C 1.921 177.881 176.000 -0.066 0.000 0.974 95 Q CA 1.690 57.470 55.803 -0.037 0.000 0.840 95 Q CB -0.188 28.527 28.738 -0.038 0.000 0.898 95 Q HN 0.393 nan 8.270 nan 0.000 0.430 96 Q N -0.190 119.552 119.800 -0.097 0.000 2.050 96 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 96 Q C 1.544 177.419 176.000 -0.209 0.000 0.980 96 Q CA 1.590 57.294 55.803 -0.165 0.000 0.840 96 Q CB 0.015 28.648 28.738 -0.175 0.000 0.898 96 Q HN 0.125 nan 8.270 nan 0.000 0.424 97 R N 0.404 120.830 120.500 -0.123 0.000 2.236 97 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 97 R C 0.201 176.590 176.300 0.149 0.000 1.036 97 R CA 0.656 56.740 56.100 -0.026 0.000 1.001 97 R CB -0.012 30.274 30.300 -0.023 0.000 0.896 97 R HN 0.302 nan 8.270 nan 0.000 0.464 98 K N 0.088 120.525 120.400 0.061 0.000 3.181 98 K HA -0.123 4.197 4.320 -0.000 0.000 0.269 98 K C -0.363 176.272 176.600 0.058 0.000 1.097 98 K CA 0.680 57.018 56.287 0.086 0.000 0.783 98 K CB -1.655 30.956 32.500 0.184 0.000 1.267 98 K HN 0.211 nan 8.250 nan 0.000 0.484 99 V N -3.908 116.019 119.914 0.021 0.000 3.074 99 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 99 V C 1.130 177.177 176.094 -0.078 0.000 1.117 99 V CA -1.150 61.152 62.300 0.003 0.000 1.014 99 V CB 1.985 33.850 31.823 0.071 0.000 1.057 99 V HN 0.167 nan 8.190 nan 0.000 0.438 100 M N 1.240 120.686 119.600 -0.256 0.000 2.447 100 M HA 0.428 4.907 4.480 -0.000 0.000 0.264 100 M C 0.828 176.947 176.300 -0.302 0.000 1.095 100 M CA 1.380 56.462 55.300 -0.364 0.000 1.125 100 M CB 0.478 32.697 32.600 -0.634 0.000 1.389 100 M HN 1.028 nan 8.290 nan 0.000 0.459 101 G N 0.959 109.601 108.800 -0.262 0.000 2.655 101 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 101 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 101 G C -1.874 173.147 174.900 0.201 0.000 1.485 101 G CA -0.816 44.337 45.100 0.088 0.000 0.869 101 G HN 0.246 nan 8.290 nan 0.000 0.540 102 L N -0.969 120.378 121.223 0.206 0.000 2.622 102 L HA 0.909 5.249 4.340 -0.000 0.000 0.258 102 L C -1.715 175.271 176.870 0.193 0.000 0.996 102 L CA -1.354 53.623 54.840 0.229 0.000 0.858 102 L CB 1.973 44.173 42.059 0.236 0.000 1.449 102 L HN 0.452 nan 8.230 nan 0.000 0.411 103 L N 1.527 122.859 121.223 0.183 0.000 2.356 103 L HA 0.637 4.977 4.340 -0.000 0.000 0.277 103 L C -0.946 176.034 176.870 0.183 0.000 0.996 103 L CA -0.566 54.389 54.840 0.191 0.000 0.822 103 L CB 1.983 44.093 42.059 0.084 0.000 1.256 103 L HN 0.683 nan 8.230 nan 0.000 0.413 104 C N 4.849 124.269 119.300 0.201 0.000 2.295 104 C HA 0.798 5.258 4.460 -0.000 0.000 0.331 104 C C 0.303 175.405 174.990 0.187 0.000 1.280 104 C CA -0.597 58.517 59.018 0.159 0.000 1.746 104 C CB 0.318 28.119 27.740 0.102 0.000 2.328 104 C HN 0.738 nan 8.230 nan 0.000 0.521 105 L N 1.801 123.120 121.223 0.160 0.000 2.656 105 L HA 0.745 5.084 4.340 -0.000 0.000 0.252 105 L C -1.343 175.591 176.870 0.107 0.000 1.129 105 L CA -0.751 54.183 54.840 0.157 0.000 0.962 105 L CB 1.327 43.503 42.059 0.194 0.000 1.565 105 L HN 0.497 nan 8.230 nan 0.000 0.389 106 Q N 0.386 120.224 119.800 0.064 0.000 2.421 106 Q HA 0.345 4.685 4.340 -0.000 0.000 0.280 106 Q C -1.750 174.157 176.000 -0.154 0.000 1.085 106 Q CA -0.902 54.898 55.803 -0.006 0.000 0.807 106 Q CB 2.684 31.404 28.738 -0.031 0.000 1.405 106 Q HN 0.791 nan 8.270 nan 0.000 0.419 107 D N 0.993 121.249 120.400 -0.240 0.000 2.398 107 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 107 D C -1.624 174.218 176.300 -0.763 0.000 1.227 107 D CA -1.527 52.014 54.000 -0.765 0.000 0.980 107 D CB 0.237 40.826 40.800 -0.352 0.000 1.106 107 D HN 0.189 nan 8.370 nan 0.000 0.493 108 P HA -0.115 nan 4.420 nan 0.000 0.222 108 P C 0.191 176.875 177.300 -1.026 0.000 1.142 108 P CA 1.100 63.586 63.100 -1.023 0.000 0.788 108 P CB -0.164 30.804 31.700 -1.219 0.000 0.767 109 F N -1.364 118.489 119.950 -0.162 0.000 2.855 109 F HA 0.509 5.035 4.527 -0.000 0.000 0.317 109 F C 1.550 177.319 175.800 -0.052 0.000 1.169 109 F CA 0.001 57.953 58.000 -0.079 0.000 1.299 109 F CB 0.163 39.134 39.000 -0.048 0.000 0.962 109 F HN -0.028 nan 8.300 nan 0.000 0.506 110 G N 0.893 109.696 108.800 0.005 0.000 2.176 110 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 110 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 110 G C -0.148 174.775 174.900 0.039 0.000 0.979 110 G CA -0.157 44.957 45.100 0.022 0.000 0.641 110 G HN 0.308 nan 8.290 nan 0.000 0.530 111 L N 2.549 123.805 121.223 0.055 0.000 2.315 111 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 111 L C -1.983 174.933 176.870 0.077 0.000 1.089 111 L CA -2.411 52.473 54.840 0.073 0.000 0.833 111 L CB 0.463 42.593 42.059 0.119 0.000 1.170 111 L HN -0.099 nan 8.230 nan 0.000 0.442 112 P HA 0.183 nan 4.420 nan 0.000 0.267 112 P C -1.159 176.237 177.300 0.161 0.000 1.205 112 P CA 0.303 63.471 63.100 0.113 0.000 0.765 112 P CB 0.508 32.282 31.700 0.125 0.000 0.828 113 L N 3.287 124.607 121.223 0.161 0.000 2.386 113 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 113 L C 0.342 177.322 176.870 0.184 0.000 0.993 113 L CA -0.514 54.441 54.840 0.192 0.000 0.819 113 L CB 2.233 44.416 42.059 0.207 0.000 1.294 113 L HN 0.243 nan 8.230 nan 0.000 0.414 114 E N 3.913 124.234 120.200 0.202 0.000 2.182 114 E HA 0.463 4.812 4.350 -0.000 0.000 0.258 114 E C -1.030 175.707 176.600 0.228 0.000 0.879 114 E CA -0.372 56.158 56.400 0.217 0.000 0.754 114 E CB 2.294 32.168 29.700 0.289 0.000 1.162 114 E HN 0.417 nan 8.360 nan 0.000 0.419 115 I N 4.870 125.553 120.570 0.188 0.000 2.312 115 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 115 I C -0.439 175.817 176.117 0.232 0.000 1.031 115 I CA -0.608 60.777 61.300 0.141 0.000 1.293 115 I CB -0.130 37.886 38.000 0.027 0.000 1.403 115 I HN 0.519 nan 8.210 nan 0.000 0.484 116 Y N 6.780 127.132 120.300 0.086 0.000 2.698 116 Y HA 0.805 5.355 4.550 -0.000 0.000 0.332 116 Y C -1.123 174.896 175.900 0.197 0.000 1.119 116 Y CA -1.627 56.560 58.100 0.146 0.000 1.109 116 Y CB 1.166 39.721 38.460 0.158 0.000 1.308 116 Y HN 0.501 nan 8.280 nan 0.000 0.499 117 Y N -1.827 118.525 120.300 0.086 0.000 2.656 117 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 117 Y C 0.089 176.094 175.900 0.174 0.000 1.179 117 Y CA -1.618 56.469 58.100 -0.022 0.000 1.050 117 Y CB 1.449 39.880 38.460 -0.049 0.000 1.308 117 Y HN 1.440 nan 8.280 nan 0.000 0.456 118 G N 1.987 110.782 108.800 -0.008 0.000 2.298 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.287 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.287 118 G C -2.600 172.312 174.900 0.019 0.000 1.075 118 G CA -0.356 44.688 45.100 -0.093 0.000 0.960 118 G HN 0.665 nan 8.290 nan 0.000 0.502 119 P HA 0.455 nan 4.420 nan 0.000 0.272 119 P C 0.322 177.671 177.300 0.082 0.000 1.223 119 P CA 0.513 63.704 63.100 0.152 0.000 0.784 119 P CB 0.897 32.746 31.700 0.249 0.000 0.923 120 A N 2.538 125.392 122.820 0.058 0.000 2.363 120 A HA 0.324 4.644 4.320 -0.000 0.000 0.270 120 A C 0.182 177.798 177.584 0.053 0.000 1.121 120 A CA -0.294 51.785 52.037 0.069 0.000 0.800 120 A CB -0.007 19.043 19.000 0.084 0.000 1.052 120 A HN 0.547 nan 8.150 nan 0.000 0.493 121 E N 1.027 121.277 120.200 0.083 0.000 2.256 121 E HA 0.538 4.888 4.350 -0.000 0.000 0.267 121 E C -0.987 175.658 176.600 0.076 0.000 0.892 121 E CA -0.580 55.845 56.400 0.042 0.000 0.775 121 E CB 2.118 31.893 29.700 0.125 0.000 1.207 121 E HN 0.636 nan 8.360 nan 0.000 0.420 122 I N -0.526 120.006 120.570 -0.062 0.000 2.925 122 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 122 I C -0.061 175.964 176.117 -0.154 0.000 1.413 122 I CA -0.502 60.741 61.300 -0.094 0.000 0.932 122 I CB -0.053 37.805 38.000 -0.236 0.000 1.873 122 I HN 0.424 nan 8.210 nan 0.000 0.619 123 F N 2.276 122.242 119.950 0.026 0.000 2.408 123 F HA -0.161 4.365 4.527 -0.000 0.000 0.300 123 F C 2.641 178.475 175.800 0.057 0.000 1.090 123 F CA 1.337 59.366 58.000 0.049 0.000 1.427 123 F CB -0.263 38.787 39.000 0.084 0.000 1.070 123 F HN 0.609 nan 8.300 nan 0.000 0.549 124 H N -0.968 118.228 119.070 0.210 0.000 2.547 124 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 124 H C -0.046 175.342 175.328 0.099 0.000 0.988 124 H CA 0.626 56.756 56.048 0.136 0.000 1.147 124 H CB -0.331 29.493 29.762 0.104 0.000 1.365 124 H HN 0.304 nan 8.280 nan 0.000 0.589 125 E N 2.775 122.829 120.200 -0.242 0.000 3.303 125 E HA 0.240 4.589 4.350 -0.000 0.000 0.215 125 E C -2.545 174.022 176.600 -0.055 0.000 1.181 125 E CA -2.272 54.037 56.400 -0.151 0.000 0.998 125 E CB 1.222 30.771 29.700 -0.252 0.000 1.312 125 E HN 0.294 nan 8.360 nan 0.000 0.412 126 P HA -0.171 nan 4.420 nan 0.000 0.261 126 P C -0.164 177.186 177.300 0.083 0.000 1.165 126 P CA 0.174 63.315 63.100 0.069 0.000 0.759 126 P CB 0.197 31.948 31.700 0.085 0.000 0.772 127 F N 4.908 124.849 119.950 -0.016 0.000 2.607 127 F HA 0.162 4.689 4.527 -0.000 0.000 0.374 127 F C -0.258 175.568 175.800 0.043 0.000 1.104 127 F CA 0.007 58.015 58.000 0.013 0.000 1.296 127 F CB 0.174 39.192 39.000 0.031 0.000 1.085 127 F HN 0.197 nan 8.300 nan 0.000 0.584 128 L N 9.563 130.326 121.223 -0.767 0.000 2.406 128 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 128 L C -2.505 173.838 176.870 -0.878 0.000 0.982 128 L CA -2.196 52.261 54.840 -0.639 0.000 0.843 128 L CB 1.326 43.223 42.059 -0.269 0.000 1.225 128 L HN 0.421 nan 8.230 nan 0.000 0.412 129 P HA 0.164 nan 4.420 nan 0.000 0.272 129 P C -0.245 176.961 177.300 -0.157 0.000 1.223 129 P CA -0.063 62.806 63.100 -0.385 0.000 0.784 129 P CB 0.964 32.643 31.700 -0.035 0.000 0.923 130 S N -0.072 115.608 115.700 -0.034 0.000 2.575 130 S HA 0.359 4.829 4.470 -0.000 0.000 0.215 130 S C 0.713 175.298 174.600 -0.025 0.000 0.966 130 S CA 0.116 58.303 58.200 -0.023 0.000 0.911 130 S CB -0.072 63.138 63.200 0.015 0.000 0.780 130 S HN 0.769 nan 8.310 nan 0.000 0.514 131 A N 1.660 124.477 122.820 -0.005 0.000 2.609 131 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 131 A C -3.211 174.362 177.584 -0.019 0.000 1.096 131 A CA -1.843 50.179 52.037 -0.024 0.000 0.684 131 A CB 0.501 19.488 19.000 -0.021 0.000 1.282 131 A HN -0.050 nan 8.150 nan 0.000 0.412 132 P HA 0.293 nan 4.420 nan 0.000 0.266 132 P C -0.844 176.435 177.300 -0.034 0.000 1.419 132 P CA 0.397 63.437 63.100 -0.100 0.000 1.112 132 P CB 0.374 31.925 31.700 -0.247 0.000 1.438 133 V N 3.048 122.975 119.914 0.020 0.000 2.612 133 V HA 0.187 4.306 4.120 -0.000 0.000 0.301 133 V C 1.408 177.510 176.094 0.013 0.000 1.059 133 V CA -0.105 62.210 62.300 0.026 0.000 0.886 133 V CB 1.888 33.713 31.823 0.003 0.000 1.007 133 V HN 0.445 nan 8.190 nan 0.000 0.426 134 S N 4.774 120.478 115.700 0.008 0.000 2.419 134 S HA 0.280 4.750 4.470 -0.000 0.000 0.235 134 S C 0.891 175.522 174.600 0.052 0.000 1.019 134 S CA 1.016 59.235 58.200 0.033 0.000 0.982 134 S CB -0.236 62.984 63.200 0.035 0.000 0.789 134 S HN 2.319 nan 8.310 nan 0.000 0.490 135 G N -0.768 107.995 108.800 -0.061 0.000 2.336 135 G HA2 0.410 4.370 3.960 -0.000 0.000 0.300 135 G HA3 0.410 4.370 3.960 -0.000 0.000 0.300 135 G C -1.582 173.117 174.900 -0.334 0.000 1.375 135 G CA -1.095 43.982 45.100 -0.039 0.000 0.885 135 G HN 0.181 nan 8.290 nan 0.000 0.599 136 F N -0.507 119.414 119.950 -0.049 0.000 2.522 136 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 136 F C 0.563 176.318 175.800 -0.076 0.000 1.077 136 F CA -0.938 57.009 58.000 -0.088 0.000 0.944 136 F CB 2.562 41.467 39.000 -0.158 0.000 1.175 136 F HN 0.262 nan 8.300 nan 0.000 0.468 137 V N 2.551 122.534 119.914 0.115 0.000 2.372 137 V HA 0.263 4.383 4.120 -0.000 0.000 0.261 137 V C 0.330 176.450 176.094 0.043 0.000 1.055 137 V CA 0.286 62.619 62.300 0.056 0.000 0.930 137 V CB 0.109 31.949 31.823 0.028 0.000 1.031 137 V HN 1.077 nan 8.190 nan 0.000 0.479 138 T N 1.769 116.338 114.554 0.024 0.000 2.964 138 T HA 0.621 4.971 4.350 -0.000 0.000 0.161 138 T C 1.232 175.933 174.700 0.002 0.000 0.859 138 T CA 0.735 62.837 62.100 0.003 0.000 1.015 138 T CB -0.105 68.748 68.868 -0.025 0.000 2.138 138 T HN 1.268 nan 8.240 nan 0.000 0.367 139 G N 1.641 110.443 108.800 0.002 0.000 2.634 139 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.309 139 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.309 139 G C 0.544 175.446 174.900 0.004 0.000 1.265 139 G CA 0.791 45.899 45.100 0.013 0.000 0.998 139 G HN 0.703 nan 8.290 nan 0.000 0.551 140 D N 0.569 120.970 120.400 0.001 0.000 2.309 140 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 140 D C 2.365 178.652 176.300 -0.023 0.000 0.968 140 D CA 1.202 55.195 54.000 -0.012 0.000 0.882 140 D CB 0.032 40.824 40.800 -0.015 0.000 0.918 140 D HN 0.555 nan 8.370 nan 0.000 0.503 141 Q N -0.303 119.487 119.800 -0.017 0.000 2.403 141 Q HA 0.223 4.563 4.340 -0.000 0.000 0.203 141 Q C 0.903 176.899 176.000 -0.007 0.000 0.932 141 Q CA 0.078 55.869 55.803 -0.020 0.000 0.945 141 Q CB 0.700 29.425 28.738 -0.021 0.000 1.045 141 Q HN 0.233 nan 8.270 nan 0.000 0.511 142 G N 1.068 109.865 108.800 -0.005 0.000 2.782 142 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.228 142 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.228 142 G C 0.178 175.084 174.900 0.010 0.000 1.372 142 G CA -0.244 44.860 45.100 0.007 0.000 0.862 142 G HN 0.237 nan 8.290 nan 0.000 0.547 143 I N 1.360 121.941 120.570 0.019 0.000 2.493 143 I HA 0.407 4.577 4.170 -0.000 0.000 0.254 143 I C 1.763 177.900 176.117 0.034 0.000 1.160 143 I CA 3.027 64.333 61.300 0.010 0.000 1.445 143 I CB -0.578 37.431 38.000 0.014 0.000 1.086 143 I HN 2.063 nan 8.210 nan 0.000 0.433 144 G N -1.035 107.802 108.800 0.063 0.000 2.439 144 G HA2 0.145 4.105 3.960 -0.000 0.000 0.186 144 G HA3 0.145 4.105 3.960 -0.000 0.000 0.186 144 G C -0.954 174.016 174.900 0.117 0.000 1.260 144 G CA -0.131 45.001 45.100 0.053 0.000 1.020 144 G HN 0.599 nan 8.290 nan 0.000 0.470 145 H N -1.018 118.119 119.070 0.111 0.000 2.960 145 H HA 0.814 5.370 4.556 -0.000 0.000 0.338 145 H C -1.490 173.997 175.328 0.265 0.000 1.261 145 H CA -0.630 55.463 56.048 0.075 0.000 1.136 145 H CB 2.149 31.846 29.762 -0.108 0.000 1.875 145 H HN 1.393 nan 8.280 nan 0.000 0.550 146 F N -0.831 119.324 119.950 0.340 0.000 2.654 146 F HA 0.548 5.075 4.527 -0.000 0.000 0.308 146 F C -2.169 173.701 175.800 0.117 0.000 1.108 146 F CA -1.150 56.975 58.000 0.209 0.000 0.957 146 F CB 1.058 40.156 39.000 0.165 0.000 1.309 146 F HN 0.283 nan 8.300 nan 0.000 0.446 147 V N 3.165 123.218 119.914 0.232 0.000 2.364 147 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 147 V C -0.117 176.114 176.094 0.228 0.000 1.036 147 V CA -0.457 61.891 62.300 0.080 0.000 0.880 147 V CB 0.888 32.735 31.823 0.040 0.000 0.991 147 V HN 0.764 nan 8.190 nan 0.000 0.460 148 R N 4.679 125.230 120.500 0.086 0.000 2.216 148 R HA 0.362 4.702 4.340 -0.000 0.000 0.332 148 R C -0.653 175.639 176.300 -0.014 0.000 1.056 148 R CA -0.108 56.068 56.100 0.127 0.000 0.901 148 R CB 0.006 30.335 30.300 0.048 0.000 1.039 148 R HN 0.713 nan 8.270 nan 0.000 0.456 149 C N 5.728 125.060 119.300 0.054 0.000 2.576 149 C HA 0.506 4.966 4.460 -0.000 0.000 0.401 149 C C 0.196 175.121 174.990 -0.108 0.000 1.314 149 C CA -0.698 58.312 59.018 -0.013 0.000 1.855 149 C CB -0.539 27.262 27.740 0.103 0.000 2.537 149 C HN 0.653 nan 8.230 nan 0.000 0.578 150 V N 2.386 122.153 119.914 -0.245 0.000 2.876 150 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 150 V C -2.481 173.300 176.094 -0.523 0.000 1.085 150 V CA -1.695 60.322 62.300 -0.471 0.000 0.945 150 V CB 1.899 33.458 31.823 -0.439 0.000 1.017 150 V HN 0.548 nan 8.190 nan 0.000 0.428 151 P HA 0.197 nan 4.420 nan 0.000 0.235 151 P C -0.210 176.870 177.300 -0.367 0.000 1.177 151 P CA 0.938 63.764 63.100 -0.458 0.000 0.785 151 P CB 0.267 31.732 31.700 -0.391 0.000 0.885 152 D N -1.229 118.880 120.400 -0.486 0.000 2.330 152 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 152 D C 0.572 176.807 176.300 -0.108 0.000 1.306 152 D CA -0.131 53.772 54.000 -0.163 0.000 0.956 152 D CB 0.630 41.473 40.800 0.072 0.000 1.261 152 D HN -0.293 nan 8.370 nan 0.000 0.544 153 T N 1.166 115.616 114.554 -0.173 0.000 2.759 153 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 153 T C 1.843 176.444 174.700 -0.166 0.000 1.042 153 T CA 1.576 63.537 62.100 -0.233 0.000 1.140 153 T CB 0.161 68.796 68.868 -0.387 0.000 0.864 153 T HN 0.504 nan 8.240 nan 0.000 0.455 154 A N 1.553 124.320 122.820 -0.088 0.000 1.898 154 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 154 A C 2.221 179.833 177.584 0.046 0.000 1.181 154 A CA 1.933 53.953 52.037 -0.027 0.000 0.620 154 A CB -0.518 18.483 19.000 0.002 0.000 0.819 154 A HN 0.484 nan 8.150 nan 0.000 0.442 155 K N -0.282 120.182 120.400 0.106 0.000 2.057 155 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 155 K C 2.114 178.836 176.600 0.203 0.000 1.049 155 K CA 1.321 57.705 56.287 0.161 0.000 0.931 155 K CB -0.343 32.322 32.500 0.274 0.000 0.714 155 K HN 0.349 nan 8.250 nan 0.000 0.440 156 A N 0.966 123.972 122.820 0.310 0.000 1.902 156 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 156 A C 2.148 179.924 177.584 0.321 0.000 1.181 156 A CA 1.460 53.726 52.037 0.382 0.000 0.623 156 A CB -0.446 18.735 19.000 0.302 0.000 0.818 156 A HN 0.290 nan 8.150 nan 0.000 0.443 157 M N -0.284 119.393 119.600 0.127 0.000 2.065 157 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 157 M C 2.555 178.939 176.300 0.140 0.000 1.069 157 M CA 1.778 57.131 55.300 0.089 0.000 1.110 157 M CB -1.503 31.093 32.600 -0.007 0.000 1.328 157 M HN 0.495 nan 8.290 nan 0.000 0.405 158 A N -0.471 122.423 122.820 0.122 0.000 1.917 158 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 158 A C 2.133 179.787 177.584 0.116 0.000 1.182 158 A CA 1.783 53.880 52.037 0.099 0.000 0.633 158 A CB -1.136 17.913 19.000 0.081 0.000 0.819 158 A HN 0.495 nan 8.150 nan 0.000 0.448 159 F N -1.042 118.907 119.950 -0.002 0.000 2.060 159 F HA -0.160 4.367 4.527 -0.000 0.000 0.295 159 F C 2.171 177.905 175.800 -0.111 0.000 1.120 159 F CA 1.884 59.828 58.000 -0.092 0.000 1.205 159 F CB -0.395 38.499 39.000 -0.177 0.000 0.986 159 F HN 0.261 nan 8.300 nan 0.000 0.470 160 Y N 0.751 121.077 120.300 0.042 0.000 2.274 160 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 160 Y C 2.806 178.703 175.900 -0.005 0.000 1.145 160 Y CA 1.945 59.994 58.100 -0.084 0.000 1.203 160 Y CB -0.871 37.509 38.460 -0.134 0.000 0.984 160 Y HN 0.293 nan 8.280 nan 0.000 0.533 161 T N -3.198 111.427 114.554 0.118 0.000 2.904 161 T HA -0.042 4.308 4.350 -0.000 0.000 0.243 161 T C 1.585 176.276 174.700 -0.015 0.000 1.024 161 T CA 0.957 63.100 62.100 0.072 0.000 1.158 161 T CB -0.396 68.508 68.868 0.060 0.000 0.867 161 T HN 0.288 nan 8.240 nan 0.000 0.429 162 E N 0.914 121.095 120.200 -0.032 0.000 2.106 162 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 162 E C 2.287 178.813 176.600 -0.123 0.000 0.984 162 E CA 1.048 57.413 56.400 -0.058 0.000 0.806 162 E CB -0.116 29.568 29.700 -0.028 0.000 0.750 162 E HN 0.369 nan 8.360 nan 0.000 0.458 163 V N 0.708 120.482 119.914 -0.232 0.000 2.581 163 V HA -0.058 4.062 4.120 -0.000 0.000 0.240 163 V C 1.998 177.870 176.094 -0.370 0.000 1.054 163 V CA 0.794 62.888 62.300 -0.344 0.000 1.076 163 V CB -0.026 31.461 31.823 -0.560 0.000 0.748 163 V HN 0.193 nan 8.190 nan 0.000 0.474 164 L N 0.278 121.258 121.223 -0.405 0.000 2.477 164 L HA 0.336 4.676 4.340 -0.000 0.000 0.220 164 L C 1.732 178.529 176.870 -0.122 0.000 1.106 164 L CA 0.993 55.696 54.840 -0.228 0.000 0.851 164 L CB -0.069 41.934 42.059 -0.095 0.000 0.994 164 L HN 0.594 nan 8.230 nan 0.000 0.462 165 G N -0.137 108.610 108.800 -0.088 0.000 2.141 165 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 165 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 165 G C 0.166 174.980 174.900 -0.144 0.000 0.982 165 G CA -0.398 44.627 45.100 -0.124 0.000 0.662 165 G HN 0.141 nan 8.290 nan 0.000 0.527 166 F N -0.340 119.540 119.950 -0.116 0.000 2.440 166 F HA 0.525 5.052 4.527 -0.000 0.000 0.323 166 F C 0.993 176.669 175.800 -0.208 0.000 1.192 166 F CA -0.034 57.880 58.000 -0.143 0.000 1.252 166 F CB 1.211 40.172 39.000 -0.066 0.000 1.214 166 F HN 0.001 nan 8.300 nan 0.000 0.578 167 V N 3.125 122.910 119.914 -0.215 0.000 2.588 167 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 167 V C -0.713 175.172 176.094 -0.348 0.000 1.042 167 V CA -1.055 61.042 62.300 -0.337 0.000 0.877 167 V CB 1.789 33.311 31.823 -0.503 0.000 0.996 167 V HN 0.505 nan 8.190 nan 0.000 0.425 168 L N 3.877 125.048 121.223 -0.088 0.000 2.513 168 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 168 L C 1.192 178.128 176.870 0.110 0.000 1.187 168 L CA 1.230 56.081 54.840 0.019 0.000 0.895 168 L CB 1.154 43.262 42.059 0.081 0.000 1.147 168 L HN 0.754 nan 8.230 nan 0.000 0.483 169 S N 2.205 117.976 115.700 0.119 0.000 2.355 169 S HA 0.139 4.609 4.470 -0.000 0.000 0.216 169 S C -0.352 174.535 174.600 0.480 0.000 1.037 169 S CA 0.843 59.145 58.200 0.169 0.000 0.955 169 S CB -0.068 62.915 63.200 -0.361 0.000 0.877 169 S HN 0.972 nan 8.310 nan 0.000 0.488 170 D N -1.607 118.996 120.400 0.338 0.000 2.792 170 D HA 0.463 5.103 4.640 -0.000 0.000 0.335 170 D C -1.286 175.171 176.300 0.261 0.000 1.353 170 D CA -0.617 53.584 54.000 0.334 0.000 0.839 170 D CB 0.491 41.577 40.800 0.478 0.000 1.396 170 D HN 0.123 nan 8.370 nan 0.000 0.479 171 I N -0.330 120.361 120.570 0.202 0.000 2.647 171 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 171 I C -0.889 175.359 176.117 0.219 0.000 1.078 171 I CA -0.936 60.434 61.300 0.117 0.000 1.048 171 I CB 2.076 39.979 38.000 -0.161 0.000 1.239 171 I HN 0.278 nan 8.210 nan 0.000 0.421 172 I N 4.157 124.889 120.570 0.270 0.000 2.466 172 I HA 0.262 4.431 4.170 -0.000 0.000 0.289 172 I C -1.021 175.198 176.117 0.171 0.000 1.026 172 I CA -0.693 60.748 61.300 0.234 0.000 1.078 172 I CB 1.994 40.135 38.000 0.235 0.000 1.249 172 I HN 0.415 nan 8.210 nan 0.000 0.429 173 D N 7.944 128.422 120.400 0.130 0.000 2.422 173 D HA 0.310 4.950 4.640 -0.000 0.000 0.227 173 D C 0.079 176.451 176.300 0.121 0.000 1.190 173 D CA 0.004 54.066 54.000 0.104 0.000 0.905 173 D CB 1.115 41.961 40.800 0.077 0.000 1.034 173 D HN 0.317 nan 8.370 nan 0.000 0.507 174 I N 2.298 122.956 120.570 0.147 0.000 2.421 174 I HA -0.050 4.120 4.170 -0.000 0.000 0.291 174 I C 0.888 177.089 176.117 0.140 0.000 1.089 174 I CA -0.291 61.110 61.300 0.167 0.000 1.354 174 I CB 0.478 38.636 38.000 0.263 0.000 1.413 174 I HN 0.017 nan 8.210 nan 0.000 0.513 175 Q N 5.207 125.068 119.800 0.101 0.000 2.271 175 Q HA 0.050 4.390 4.340 -0.000 0.000 0.273 175 Q C 0.393 176.433 176.000 0.067 0.000 1.051 175 Q CA 0.518 56.367 55.803 0.077 0.000 0.901 175 Q CB 1.056 29.831 28.738 0.061 0.000 1.174 175 Q HN 0.579 nan 8.270 nan 0.000 0.385 176 M N 1.537 121.178 119.600 0.069 0.000 2.556 176 M HA 0.339 4.819 4.480 -0.000 0.000 0.264 176 M C 0.623 176.943 176.300 0.035 0.000 1.163 176 M CA 1.136 56.468 55.300 0.052 0.000 1.186 176 M CB 0.463 33.108 32.600 0.076 0.000 1.321 176 M HN 0.648 nan 8.290 nan 0.000 0.485 177 G N -1.617 107.206 108.800 0.038 0.000 3.085 177 G HA2 0.408 4.368 3.960 -0.000 0.000 0.264 177 G HA3 0.408 4.368 3.960 -0.000 0.000 0.264 177 G C -2.426 172.492 174.900 0.030 0.000 1.206 177 G CA -0.385 44.732 45.100 0.030 0.000 0.809 177 G HN 0.012 nan 8.290 nan 0.000 0.592 178 P HA 0.072 nan 4.420 nan 0.000 0.217 178 P C 0.597 177.913 177.300 0.026 0.000 1.154 178 P CA 1.218 64.332 63.100 0.025 0.000 0.841 178 P CB 0.702 32.415 31.700 0.021 0.000 0.788 179 E N -0.557 119.658 120.200 0.026 0.000 2.887 179 E HA 0.156 4.506 4.350 -0.000 0.000 0.206 179 E C -0.553 176.066 176.600 0.030 0.000 0.983 179 E CA 0.122 56.538 56.400 0.027 0.000 1.141 179 E CB 0.763 30.477 29.700 0.022 0.000 1.061 179 E HN 0.172 nan 8.360 nan 0.000 0.468 180 T N -0.299 114.276 114.554 0.036 0.000 2.812 180 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 180 T C -0.392 174.341 174.700 0.055 0.000 0.990 180 T CA -0.567 61.559 62.100 0.043 0.000 0.960 180 T CB 2.181 71.075 68.868 0.043 0.000 0.948 180 T HN -0.194 nan 8.240 nan 0.000 0.438 181 S N 1.522 117.258 115.700 0.060 0.000 2.541 181 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 181 S C -0.950 173.697 174.600 0.078 0.000 1.112 181 S CA -0.592 57.653 58.200 0.075 0.000 0.925 181 S CB 1.332 64.570 63.200 0.065 0.000 1.067 181 S HN 0.548 nan 8.310 nan 0.000 0.479 182 V N 5.848 125.826 119.914 0.105 0.000 2.384 182 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 182 V C -2.214 173.901 176.094 0.035 0.000 1.020 182 V CA -1.912 60.425 62.300 0.062 0.000 0.850 182 V CB 1.790 33.670 31.823 0.095 0.000 0.987 182 V HN 0.693 nan 8.190 nan 0.000 0.436 183 P HA 0.276 nan 4.420 nan 0.000 0.273 183 P C -0.414 176.937 177.300 0.084 0.000 1.428 183 P CA 0.026 63.166 63.100 0.067 0.000 0.995 183 P CB 0.899 32.670 31.700 0.120 0.000 1.286 184 A N 4.704 127.525 122.820 0.001 0.000 2.362 184 A HA 0.274 4.594 4.320 -0.000 0.000 0.276 184 A C -0.045 177.445 177.584 -0.156 0.000 1.153 184 A CA -0.435 51.493 52.037 -0.181 0.000 0.813 184 A CB -0.196 18.646 19.000 -0.264 0.000 1.081 184 A HN 0.560 nan 8.150 nan 0.000 0.507 185 H N 2.129 120.923 119.070 -0.461 0.000 2.556 185 H HA 0.339 4.895 4.556 -0.000 0.000 0.310 185 H C -1.332 173.668 175.328 -0.546 0.000 1.057 185 H CA -0.199 55.660 56.048 -0.314 0.000 1.264 185 H CB 0.916 30.558 29.762 -0.200 0.000 1.404 185 H HN 0.581 nan 8.280 nan 0.000 0.462 186 F N 3.882 123.762 119.950 -0.118 0.000 2.410 186 F HA 0.301 4.828 4.527 -0.000 0.000 0.349 186 F C 0.132 175.836 175.800 -0.160 0.000 1.117 186 F CA -0.630 57.230 58.000 -0.233 0.000 1.104 186 F CB 0.857 39.637 39.000 -0.368 0.000 1.122 186 F HN 0.209 nan 8.300 nan 0.000 0.483 187 L N 4.241 125.443 121.223 -0.034 0.000 2.362 187 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 187 L C -0.342 176.580 176.870 0.087 0.000 1.002 187 L CA -0.989 53.836 54.840 -0.026 0.000 0.818 187 L CB 2.026 44.044 42.059 -0.069 0.000 1.298 187 L HN 0.635 nan 8.230 nan 0.000 0.420 188 H N 0.419 119.510 119.070 0.035 0.000 2.771 188 H HA 0.500 5.056 4.556 -0.000 0.000 0.367 188 H C -0.341 174.957 175.328 -0.050 0.000 1.172 188 H CA -0.940 55.093 56.048 -0.024 0.000 1.186 188 H CB 2.261 31.887 29.762 -0.227 0.000 1.790 188 H HN 0.850 nan 8.280 nan 0.000 0.556 189 C N 0.870 120.138 119.300 -0.053 0.000 3.722 189 C HA 0.408 4.868 4.460 -0.000 0.000 0.279 189 C C -0.230 174.682 174.990 -0.130 0.000 1.819 189 C CA 0.015 58.852 59.018 -0.302 0.000 1.744 189 C CB -1.792 25.466 27.740 -0.803 0.000 3.247 189 C HN 0.962 nan 8.230 nan 0.000 0.549 190 N N -0.691 118.006 118.700 -0.006 0.000 3.505 190 N HA 0.373 5.113 4.740 -0.000 0.000 0.349 190 N C 0.886 176.343 175.510 -0.089 0.000 1.491 190 N CA 0.122 53.145 53.050 -0.045 0.000 0.859 190 N CB -0.284 38.163 38.487 -0.067 0.000 2.068 190 N HN -0.044 nan 8.380 nan 0.000 0.500 191 G N -0.985 107.757 108.800 -0.096 0.000 2.443 191 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 191 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 191 G C 0.356 175.167 174.900 -0.148 0.000 1.131 191 G CA 0.261 45.285 45.100 -0.127 0.000 0.775 191 G HN 0.602 nan 8.290 nan 0.000 0.547 192 R N 0.591 121.028 120.500 -0.105 0.000 2.458 192 R HA 0.010 4.350 4.340 -0.000 0.000 0.303 192 R C 1.580 177.795 176.300 -0.142 0.000 1.013 192 R CA -0.248 55.797 56.100 -0.092 0.000 1.026 192 R CB -0.030 30.240 30.300 -0.051 0.000 0.948 192 R HN 0.434 nan 8.270 nan 0.000 0.417 193 H N 3.861 122.789 119.070 -0.237 0.000 2.330 193 H HA -0.245 4.310 4.556 -0.000 0.000 0.290 193 H C -0.468 174.799 175.328 -0.102 0.000 1.111 193 H CA 2.553 58.414 56.048 -0.312 0.000 1.226 193 H CB 0.154 29.792 29.762 -0.207 0.000 1.355 193 H HN 0.813 nan 8.280 nan 0.000 0.485 194 H N -4.450 114.530 119.070 -0.150 0.000 3.038 194 H HA 0.359 4.914 4.556 -0.000 0.000 0.362 194 H C -0.123 175.194 175.328 -0.019 0.000 1.167 194 H CA -0.261 55.720 56.048 -0.112 0.000 1.197 194 H CB 1.317 31.048 29.762 -0.052 0.000 1.840 194 H HN -0.136 nan 8.280 nan 0.000 0.540 195 T N 2.438 117.028 114.554 0.060 0.000 3.018 195 T HA 0.313 4.663 4.350 -0.000 0.000 0.246 195 T C 0.412 175.061 174.700 -0.085 0.000 1.026 195 T CA 0.444 62.587 62.100 0.073 0.000 1.081 195 T CB 0.213 69.201 68.868 0.199 0.000 0.970 195 T HN 0.508 nan 8.240 nan 0.000 0.475 196 I N 1.128 121.577 120.570 -0.202 0.000 2.607 196 I HA 0.605 4.775 4.170 -0.000 0.000 0.290 196 I C -1.228 174.616 176.117 -0.455 0.000 1.129 196 I CA -1.146 59.797 61.300 -0.595 0.000 1.042 196 I CB 2.134 39.513 38.000 -1.036 0.000 1.242 196 I HN 0.020 nan 8.210 nan 0.000 0.421 197 A N 7.400 129.945 122.820 -0.459 0.000 2.350 197 A HA 0.904 5.223 4.320 -0.000 0.000 0.324 197 A C -1.081 176.174 177.584 -0.548 0.000 1.118 197 A CA -0.498 51.182 52.037 -0.594 0.000 0.783 197 A CB 1.259 19.757 19.000 -0.836 0.000 1.236 197 A HN 0.660 nan 8.150 nan 0.000 0.457 198 L N 1.522 122.420 121.223 -0.543 0.000 2.322 198 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 198 L C 0.163 176.744 176.870 -0.482 0.000 1.014 198 L CA -0.429 54.139 54.840 -0.453 0.000 0.815 198 L CB 1.883 43.699 42.059 -0.405 0.000 1.247 198 L HN 0.826 nan 8.230 nan 0.000 0.421 199 A N 2.282 124.790 122.820 -0.519 0.000 2.488 199 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 199 A C -0.371 176.819 177.584 -0.657 0.000 1.045 199 A CA -0.494 51.109 52.037 -0.722 0.000 0.703 199 A CB 1.637 19.865 19.000 -1.287 0.000 1.271 199 A HN 0.760 nan 8.150 nan 0.000 0.400 200 A N 2.572 125.101 122.820 -0.485 0.000 3.037 200 A HA 0.559 4.879 4.320 -0.000 0.000 0.272 200 A C -0.305 177.192 177.584 -0.145 0.000 1.723 200 A CA 0.015 51.881 52.037 -0.284 0.000 1.413 200 A CB -1.127 17.758 19.000 -0.193 0.000 1.112 200 A HN 0.608 nan 8.150 nan 0.000 0.606 201 F N 1.667 121.586 119.950 -0.052 0.000 2.375 201 F HA 0.336 4.863 4.527 -0.000 0.000 0.333 201 F C -1.172 174.626 175.800 -0.004 0.000 1.104 201 F CA -2.200 55.793 58.000 -0.011 0.000 1.149 201 F CB 1.429 40.447 39.000 0.030 0.000 1.190 201 F HN 0.346 nan 8.300 nan 0.000 0.533 202 P HA 0.148 nan 4.420 nan 0.000 0.220 202 P C -0.664 176.693 177.300 0.095 0.000 1.778 202 P CA 0.499 63.667 63.100 0.112 0.000 0.912 202 P CB 0.042 31.790 31.700 0.080 0.000 1.861 203 I N 1.208 121.855 120.570 0.128 0.000 2.530 203 I HA 0.437 4.607 4.170 -0.000 0.000 0.297 203 I C -1.815 174.353 176.117 0.086 0.000 1.011 203 I CA -3.263 58.099 61.300 0.103 0.000 1.107 203 I CB 3.308 41.395 38.000 0.145 0.000 1.285 203 I HN -0.221 nan 8.210 nan 0.000 0.436 204 P HA 0.147 nan 4.420 nan 0.000 0.255 204 P C -0.845 176.492 177.300 0.061 0.000 1.427 204 P CA 0.203 63.334 63.100 0.052 0.000 0.863 204 P CB -0.045 31.679 31.700 0.040 0.000 1.444 205 K N -0.017 120.432 120.400 0.082 0.000 2.221 205 K HA 0.359 4.679 4.320 -0.000 0.000 0.243 205 K C 1.204 177.864 176.600 0.100 0.000 0.968 205 K CA -0.906 55.437 56.287 0.092 0.000 0.846 205 K CB 1.492 34.057 32.500 0.109 0.000 1.141 205 K HN -0.176 nan 8.250 nan 0.000 0.434 206 R N 0.197 120.750 120.500 0.088 0.000 2.148 206 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 206 R C 0.877 177.243 176.300 0.110 0.000 1.088 206 R CA 1.059 57.207 56.100 0.079 0.000 0.985 206 R CB -0.295 30.028 30.300 0.039 0.000 0.880 206 R HN 0.607 nan 8.270 nan 0.000 0.451 207 I N -5.191 115.466 120.570 0.144 0.000 2.969 207 I HA 0.239 4.409 4.170 -0.000 0.000 0.307 207 I C 0.758 177.044 176.117 0.283 0.000 1.149 207 I CA -0.939 60.492 61.300 0.218 0.000 1.008 207 I CB 1.941 40.047 38.000 0.178 0.000 1.232 207 I HN -0.164 nan 8.210 nan 0.000 0.435 208 H N 2.780 122.002 119.070 0.253 0.000 2.431 208 H HA 0.190 4.746 4.556 -0.000 0.000 0.295 208 H C -0.488 175.070 175.328 0.383 0.000 1.038 208 H CA 1.530 57.756 56.048 0.296 0.000 1.360 208 H CB 0.476 30.470 29.762 0.387 0.000 1.433 208 H HN 0.845 nan 8.280 nan 0.000 0.536 209 H N -2.224 117.120 119.070 0.457 0.000 2.921 209 H HA 0.180 4.736 4.556 -0.000 0.000 0.287 209 H C -1.738 173.912 175.328 0.537 0.000 1.434 209 H CA -0.670 55.630 56.048 0.421 0.000 1.178 209 H CB 0.183 30.182 29.762 0.395 0.000 1.836 209 H HN 0.069 nan 8.280 nan 0.000 0.495 210 F N 1.430 121.639 119.950 0.431 0.000 2.561 210 F HA 0.733 5.259 4.527 -0.000 0.000 0.321 210 F C -0.816 175.139 175.800 0.259 0.000 1.065 210 F CA -1.196 56.999 58.000 0.325 0.000 0.934 210 F CB 2.299 41.524 39.000 0.375 0.000 1.215 210 F HN 0.520 nan 8.300 nan 0.000 0.471 211 M N 4.924 124.497 119.600 -0.045 0.000 2.465 211 M HA 0.596 5.075 4.480 -0.000 0.000 0.316 211 M C -2.268 173.920 176.300 -0.187 0.000 1.121 211 M CA -0.678 54.432 55.300 -0.317 0.000 0.934 211 M CB 2.191 34.362 32.600 -0.716 0.000 1.692 211 M HN 0.905 nan 8.290 nan 0.000 0.444 212 L N 3.170 124.263 121.223 -0.217 0.000 2.365 212 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 212 L C -0.523 176.207 176.870 -0.232 0.000 1.000 212 L CA -0.583 54.169 54.840 -0.146 0.000 0.819 212 L CB 2.305 44.294 42.059 -0.117 0.000 1.284 212 L HN 0.701 nan 8.230 nan 0.000 0.418 213 Q N 2.079 121.827 119.800 -0.088 0.000 2.307 213 Q HA 0.693 5.032 4.340 -0.000 0.000 0.262 213 Q C -0.837 175.123 176.000 -0.066 0.000 0.961 213 Q CA -0.508 55.240 55.803 -0.092 0.000 0.882 213 Q CB 2.074 30.795 28.738 -0.029 0.000 1.264 213 Q HN 0.773 nan 8.270 nan 0.000 0.446 214 A N 3.488 126.205 122.820 -0.173 0.000 2.269 214 A HA 0.321 4.641 4.320 -0.000 0.000 0.319 214 A C 0.248 177.873 177.584 0.068 0.000 1.110 214 A CA -0.613 51.306 52.037 -0.196 0.000 0.847 214 A CB 0.653 19.545 19.000 -0.179 0.000 1.161 214 A HN 0.946 nan 8.150 nan 0.000 0.497 215 N N -0.331 118.392 118.700 0.039 0.000 2.216 215 N HA -0.018 4.721 4.740 -0.000 0.000 0.183 215 N C 0.825 176.506 175.510 0.284 0.000 1.017 215 N CA 1.706 54.849 53.050 0.154 0.000 0.861 215 N CB -0.194 38.337 38.487 0.073 0.000 0.986 215 N HN 0.874 nan 8.380 nan 0.000 0.428 216 T N -2.935 111.679 114.554 0.101 0.000 2.926 216 T HA 0.430 4.779 4.350 -0.000 0.000 0.289 216 T C 1.135 175.445 174.700 -0.650 0.000 1.054 216 T CA -0.838 61.139 62.100 -0.205 0.000 1.015 216 T CB 1.546 70.339 68.868 -0.125 0.000 1.167 216 T HN -0.065 nan 8.240 nan 0.000 0.526 217 I N 0.139 120.020 120.570 -1.148 0.000 2.439 217 I HA 0.006 4.176 4.170 -0.000 0.000 0.251 217 I C 1.506 177.377 176.117 -0.409 0.000 1.139 217 I CA 1.491 62.164 61.300 -1.044 0.000 1.438 217 I CB -0.175 37.106 38.000 -1.198 0.000 1.085 217 I HN 0.624 nan 8.210 nan 0.000 0.427 218 D N 0.939 121.149 120.400 -0.317 0.000 2.178 218 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 218 D C 1.684 177.971 176.300 -0.022 0.000 0.974 218 D CA 1.043 54.904 54.000 -0.231 0.000 0.841 218 D CB -0.279 40.419 40.800 -0.169 0.000 0.953 218 D HN 0.406 nan 8.370 nan 0.000 0.478 219 D N 0.257 120.704 120.400 0.078 0.000 2.116 219 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 219 D C 2.289 178.790 176.300 0.335 0.000 0.998 219 D CA 0.643 54.785 54.000 0.236 0.000 0.836 219 D CB -0.215 40.699 40.800 0.189 0.000 0.951 219 D HN 0.096 nan 8.370 nan 0.000 0.449 220 V N 0.801 120.919 119.914 0.340 0.000 2.358 220 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 220 V C 2.564 178.818 176.094 0.266 0.000 1.047 220 V CA 1.935 64.529 62.300 0.490 0.000 1.035 220 V CB -1.076 31.021 31.823 0.457 0.000 0.658 220 V HN 0.224 nan 8.190 nan 0.000 0.452 221 G N -1.436 107.388 108.800 0.039 0.000 2.421 221 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 221 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 221 G C 1.533 176.384 174.900 -0.080 0.000 1.171 221 G CA 0.946 45.977 45.100 -0.116 0.000 0.775 221 G HN 0.533 nan 8.290 nan 0.000 0.543 222 Y N 0.992 121.279 120.300 -0.021 0.000 2.200 222 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 222 Y C 3.243 179.090 175.900 -0.088 0.000 1.137 222 Y CA 0.620 58.693 58.100 -0.044 0.000 1.163 222 Y CB -0.047 38.390 38.460 -0.039 0.000 0.988 222 Y HN 0.276 nan 8.280 nan 0.000 0.518 223 A N -0.146 122.692 122.820 0.030 0.000 1.978 223 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 223 A C 1.993 179.456 177.584 -0.203 0.000 1.170 223 A CA 1.502 53.412 52.037 -0.211 0.000 0.636 223 A CB -1.209 17.288 19.000 -0.839 0.000 0.810 223 A HN 0.583 nan 8.150 nan 0.000 0.448 224 F N 1.169 120.800 119.950 -0.533 0.000 2.102 224 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 224 F C 1.702 177.208 175.800 -0.490 0.000 1.105 224 F CA 2.085 59.435 58.000 -1.084 0.000 1.239 224 F CB -0.189 38.214 39.000 -0.995 0.000 0.991 224 F HN 0.223 nan 8.300 nan 0.000 0.474 225 D N -0.005 120.391 120.400 -0.006 0.000 2.144 225 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 225 D C 2.421 178.667 176.300 -0.090 0.000 0.984 225 D CA 1.054 55.057 54.000 0.006 0.000 0.834 225 D CB -0.267 40.583 40.800 0.083 0.000 0.955 225 D HN 0.318 nan 8.370 nan 0.000 0.465 226 R N -0.044 120.400 120.500 -0.093 0.000 2.070 226 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 226 R C 2.434 178.670 176.300 -0.106 0.000 1.137 226 R CA 0.701 56.751 56.100 -0.083 0.000 0.945 226 R CB -0.470 29.779 30.300 -0.085 0.000 0.845 226 R HN 0.223 nan 8.270 nan 0.000 0.430 227 L N 0.553 121.679 121.223 -0.162 0.000 2.291 227 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 227 L C 2.018 178.760 176.870 -0.212 0.000 1.120 227 L CA 0.771 55.537 54.840 -0.124 0.000 0.799 227 L CB -0.271 41.771 42.059 -0.029 0.000 0.925 227 L HN 0.153 nan 8.230 nan 0.000 0.446 228 D N 0.188 120.379 120.400 -0.350 0.000 2.103 228 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 228 D C 2.231 178.442 176.300 -0.148 0.000 0.978 228 D CA 1.321 55.125 54.000 -0.326 0.000 0.829 228 D CB 0.161 40.738 40.800 -0.373 0.000 0.981 228 D HN 0.183 nan 8.370 nan 0.000 0.464 229 A N 0.446 123.204 122.820 -0.104 0.000 1.978 229 A HA -0.019 4.300 4.320 -0.000 0.000 0.220 229 A C 2.226 179.789 177.584 -0.035 0.000 1.170 229 A CA 2.112 54.120 52.037 -0.049 0.000 0.636 229 A CB -0.758 18.226 19.000 -0.027 0.000 0.810 229 A HN 0.305 nan 8.150 nan 0.000 0.448 230 A N -1.722 121.077 122.820 -0.035 0.000 2.208 230 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 230 A C 1.782 179.345 177.584 -0.035 0.000 1.161 230 A CA 1.165 53.198 52.037 -0.007 0.000 0.782 230 A CB -0.977 18.046 19.000 0.039 0.000 0.816 230 A HN 1.918 nan 8.150 nan 0.000 0.477 231 G N 0.022 108.786 108.800 -0.061 0.000 2.221 231 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 231 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 231 G C 0.594 175.453 174.900 -0.069 0.000 1.041 231 G CA 0.554 45.615 45.100 -0.065 0.000 0.807 231 G HN 0.693 nan 8.290 nan 0.000 0.502 232 R N -0.827 119.628 120.500 -0.075 0.000 2.437 232 R HA 0.312 4.652 4.340 -0.000 0.000 0.257 232 R C 0.839 177.111 176.300 -0.047 0.000 0.927 232 R CA -0.593 55.470 56.100 -0.061 0.000 1.078 232 R CB 0.797 31.073 30.300 -0.040 0.000 1.161 232 R HN 0.361 nan 8.270 nan 0.000 0.529 233 I N 3.168 123.676 120.570 -0.104 0.000 2.683 233 I HA -0.069 4.101 4.170 -0.000 0.000 0.286 233 I C 1.522 177.644 176.117 0.008 0.000 1.175 233 I CA 1.012 62.254 61.300 -0.097 0.000 1.429 233 I CB 0.982 38.788 38.000 -0.324 0.000 1.371 233 I HN 0.219 nan 8.210 nan 0.000 0.569 234 T N 0.624 115.235 114.554 0.095 0.000 3.003 234 T HA 0.168 4.518 4.350 -0.000 0.000 0.261 234 T C 0.459 175.235 174.700 0.126 0.000 1.003 234 T CA 0.066 62.214 62.100 0.080 0.000 0.917 234 T CB 0.240 69.137 68.868 0.049 0.000 1.084 234 T HN 0.626 nan 8.240 nan 0.000 0.522 235 S N 0.493 116.339 115.700 0.243 0.000 2.537 235 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 235 S C -0.955 173.924 174.600 0.464 0.000 1.148 235 S CA -1.053 57.326 58.200 0.299 0.000 0.868 235 S CB 1.081 64.452 63.200 0.284 0.000 1.115 235 S HN 0.300 nan 8.310 nan 0.000 0.461 236 L N 2.159 123.622 121.223 0.401 0.000 2.475 236 L HA 0.449 4.789 4.340 -0.000 0.000 0.253 236 L C 0.325 177.437 176.870 0.404 0.000 1.198 236 L CA -1.073 54.001 54.840 0.391 0.000 0.814 236 L CB 0.161 42.350 42.059 0.216 0.000 1.134 236 L HN 0.645 nan 8.230 nan 0.000 0.478 237 L N 0.311 121.653 121.223 0.199 0.000 2.483 237 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 237 L C 0.608 177.527 176.870 0.081 0.000 1.220 237 L CA 0.420 55.379 54.840 0.198 0.000 0.833 237 L CB 0.258 42.355 42.059 0.063 0.000 1.102 237 L HN 0.758 nan 8.230 nan 0.000 0.490 238 G N 1.584 110.179 108.800 -0.340 0.000 2.550 238 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 238 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 238 G C -1.988 171.948 174.900 -1.607 0.000 1.402 238 G CA -0.785 43.593 45.100 -1.204 0.000 0.784 238 G HN 0.487 nan 8.290 nan 0.000 0.482 239 R N 0.060 119.444 120.500 -1.860 0.000 2.532 239 R HA 0.453 4.793 4.340 -0.000 0.000 0.297 239 R C -0.579 175.266 176.300 -0.758 0.000 0.984 239 R CA -0.729 54.640 56.100 -1.219 0.000 0.884 239 R CB 0.787 30.270 30.300 -1.363 0.000 1.182 239 R HN 0.647 nan 8.270 nan 0.000 0.442 240 H N 1.365 120.275 119.070 -0.267 0.000 2.757 240 H HA 0.008 4.563 4.556 -0.000 0.000 0.370 240 H C 0.993 176.180 175.328 -0.236 0.000 1.172 240 H CA 0.973 56.929 56.048 -0.153 0.000 1.426 240 H CB 1.543 31.247 29.762 -0.098 0.000 1.438 240 H HN 0.774 nan 8.280 nan 0.000 0.612 241 T N -0.679 113.816 114.554 -0.099 0.000 2.851 241 T HA -0.168 4.182 4.350 -0.000 0.000 0.262 241 T C 1.500 175.951 174.700 -0.415 0.000 1.043 241 T CA 1.039 63.017 62.100 -0.203 0.000 1.140 241 T CB 0.068 68.826 68.868 -0.184 0.000 0.872 241 T HN 0.609 nan 8.240 nan 0.000 0.446 242 N N 2.906 121.205 118.700 -0.668 0.000 2.197 242 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 242 N C 1.378 176.486 175.510 -0.669 0.000 1.030 242 N CA 1.717 54.343 53.050 -0.706 0.000 0.851 242 N CB -0.845 37.146 38.487 -0.826 0.000 1.003 242 N HN 0.590 nan 8.380 nan 0.000 0.430 243 D N -1.530 118.407 120.400 -0.773 0.000 2.354 243 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 243 D C 0.128 176.286 176.300 -0.236 0.000 1.015 243 D CA 0.094 53.712 54.000 -0.635 0.000 0.867 243 D CB -0.239 40.304 40.800 -0.427 0.000 0.933 243 D HN 0.171 nan 8.370 nan 0.000 0.520 244 Q N -0.755 118.946 119.800 -0.165 0.000 2.494 244 Q HA -0.145 4.195 4.340 -0.000 0.000 0.266 244 Q C -0.756 175.176 176.000 -0.113 0.000 1.053 244 Q CA 1.069 56.801 55.803 -0.117 0.000 1.029 244 Q CB -2.380 26.303 28.738 -0.092 0.000 1.423 244 Q HN 0.309 nan 8.270 nan 0.000 0.516 245 T N 0.211 114.744 114.554 -0.034 0.000 2.884 245 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 245 T C 0.044 174.722 174.700 -0.036 0.000 0.998 245 T CA -0.408 61.693 62.100 0.002 0.000 1.124 245 T CB 0.596 69.559 68.868 0.158 0.000 0.931 245 T HN 0.285 nan 8.240 nan 0.000 0.531 246 L N 4.195 125.432 121.223 0.024 0.000 2.262 246 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 246 L C 0.080 177.042 176.870 0.154 0.000 1.035 246 L CA -0.020 54.843 54.840 0.038 0.000 0.820 246 L CB 0.373 42.625 42.059 0.321 0.000 1.204 246 L HN 0.893 nan 8.230 nan 0.000 0.424 247 S N 3.346 119.111 115.700 0.109 0.000 2.790 247 S HA 0.731 5.200 4.470 -0.000 0.000 0.292 247 S C -0.885 173.931 174.600 0.359 0.000 1.197 247 S CA -0.748 57.566 58.200 0.190 0.000 0.851 247 S CB 1.922 65.119 63.200 -0.005 0.000 1.217 247 S HN 0.503 nan 8.310 nan 0.000 0.526 248 F N -1.587 118.460 119.950 0.162 0.000 2.662 248 F HA 0.864 5.391 4.527 -0.000 0.000 0.312 248 F C -1.925 173.887 175.800 0.019 0.000 1.113 248 F CA -1.462 56.693 58.000 0.259 0.000 0.951 248 F CB 0.579 39.853 39.000 0.457 0.000 1.344 248 F HN 0.656 nan 8.300 nan 0.000 0.462 249 Y N 0.931 121.345 120.300 0.190 0.000 2.549 249 Y HA 0.872 5.422 4.550 -0.000 0.000 0.339 249 Y C 0.017 176.003 175.900 0.143 0.000 1.053 249 Y CA -0.925 57.168 58.100 -0.012 0.000 1.105 249 Y CB 2.269 40.691 38.460 -0.063 0.000 1.258 249 Y HN 1.030 nan 8.280 nan 0.000 0.478 250 A N 0.900 123.835 122.820 0.192 0.000 2.604 250 A HA 0.456 4.776 4.320 -0.000 0.000 0.295 250 A C -1.868 175.741 177.584 0.042 0.000 1.067 250 A CA -0.947 51.179 52.037 0.148 0.000 0.683 250 A CB 1.239 20.375 19.000 0.228 0.000 1.281 250 A HN 0.636 nan 8.150 nan 0.000 0.407 251 D N 1.889 122.265 120.400 -0.040 0.000 2.345 251 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 251 D C 0.724 176.785 176.300 -0.398 0.000 1.108 251 D CA 0.708 54.613 54.000 -0.158 0.000 0.894 251 D CB 1.532 42.239 40.800 -0.155 0.000 1.203 251 D HN 0.707 nan 8.370 nan 0.000 0.430 252 T N -1.114 113.106 114.554 -0.557 0.000 2.881 252 T HA 0.347 4.697 4.350 -0.000 0.000 0.278 252 T C -1.997 172.103 174.700 -1.001 0.000 0.982 252 T CA -1.647 59.670 62.100 -1.305 0.000 0.989 252 T CB 1.524 69.754 68.868 -1.062 0.000 1.058 252 T HN -0.026 nan 8.240 nan 0.000 0.529 253 P HA 0.113 nan 4.420 nan 0.000 0.236 253 P C -0.139 177.033 177.300 -0.213 0.000 1.172 253 P CA 0.362 63.071 63.100 -0.653 0.000 0.759 253 P CB 0.051 31.349 31.700 -0.671 0.000 0.843 254 S N 1.051 116.696 115.700 -0.092 0.000 2.420 254 S HA 0.358 4.828 4.470 -0.000 0.000 0.313 254 S C -2.450 172.170 174.600 0.034 0.000 1.079 254 S CA -1.326 56.968 58.200 0.157 0.000 1.104 254 S CB 0.429 63.871 63.200 0.404 0.000 0.969 254 S HN -0.051 nan 8.310 nan 0.000 0.471 255 P HA 0.047 nan 4.420 nan 0.000 0.257 255 P C 0.349 177.653 177.300 0.007 0.000 1.162 255 P CA 0.739 63.836 63.100 -0.006 0.000 0.762 255 P CB 0.022 31.724 31.700 0.004 0.000 0.753 256 M N 0.390 119.977 119.600 -0.022 0.000 2.976 256 M HA -0.192 4.288 4.480 -0.000 0.000 0.206 256 M C -0.514 175.770 176.300 -0.027 0.000 0.591 256 M CA 1.030 56.312 55.300 -0.030 0.000 0.777 256 M CB -1.364 31.234 32.600 -0.003 0.000 2.782 256 M HN 0.325 nan 8.290 nan 0.000 0.331 257 I N 0.761 121.334 120.570 0.005 0.000 2.418 257 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 257 I C 0.315 176.452 176.117 0.034 0.000 1.008 257 I CA -0.431 60.914 61.300 0.075 0.000 1.104 257 I CB 1.685 39.809 38.000 0.206 0.000 1.264 257 I HN 0.134 nan 8.210 nan 0.000 0.438 258 E N 4.352 124.586 120.200 0.056 0.000 2.285 258 E HA 0.653 5.003 4.350 -0.000 0.000 0.254 258 E C -1.240 175.428 176.600 0.115 0.000 1.011 258 E CA -0.827 55.604 56.400 0.052 0.000 0.873 258 E CB 3.096 32.822 29.700 0.043 0.000 1.229 258 E HN 0.255 nan 8.360 nan 0.000 0.422 259 V N 0.274 120.179 119.914 -0.015 0.000 2.876 259 V HA 0.320 4.440 4.120 -0.000 0.000 0.312 259 V C -1.487 174.414 176.094 -0.321 0.000 1.085 259 V CA -0.423 61.697 62.300 -0.300 0.000 0.945 259 V CB 1.927 33.556 31.823 -0.323 0.000 1.017 259 V HN 0.694 nan 8.190 nan 0.000 0.428 260 E N 4.382 124.304 120.200 -0.464 0.000 2.176 260 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 260 E C -2.037 174.280 176.600 -0.471 0.000 0.893 260 E CA -0.652 55.345 56.400 -0.672 0.000 0.761 260 E CB 1.737 30.946 29.700 -0.819 0.000 1.133 260 E HN 0.612 nan 8.360 nan 0.000 0.409 261 F N 3.578 123.077 119.950 -0.752 0.000 2.382 261 F HA 0.591 5.117 4.527 -0.000 0.000 0.361 261 F C 0.045 175.674 175.800 -0.285 0.000 1.109 261 F CA -0.154 57.556 58.000 -0.484 0.000 1.031 261 F CB 1.265 39.890 39.000 -0.626 0.000 1.234 261 F HN 0.519 nan 8.300 nan 0.000 0.445 262 G N 3.404 112.120 108.800 -0.139 0.000 2.818 262 G HA2 0.543 4.502 3.960 -0.000 0.000 0.286 262 G HA3 0.543 4.502 3.960 -0.000 0.000 0.286 262 G C -2.463 172.529 174.900 0.154 0.000 1.364 262 G CA -0.763 44.373 45.100 0.060 0.000 0.938 262 G HN 0.710 nan 8.290 nan 0.000 0.490 263 W N -1.481 119.819 121.300 0.001 0.000 3.025 263 W HA 0.484 5.144 4.660 -0.000 0.000 0.343 263 W C 0.646 177.174 176.519 0.015 0.000 1.246 263 W CA -0.017 57.331 57.345 0.004 0.000 1.178 263 W CB 0.981 30.464 29.460 0.037 0.000 1.463 263 W HN 1.720 nan 8.180 nan 0.000 0.578 264 G N 3.310 111.198 108.800 -1.519 0.000 2.421 264 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.300 264 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.300 264 G C -1.808 172.670 174.900 -0.704 0.000 0.974 264 G CA 0.063 44.212 45.100 -1.585 0.000 1.062 264 G HN 0.448 nan 8.290 nan 0.000 0.514 265 P HA 0.287 nan 4.420 nan 0.000 0.302 265 P C 0.070 177.264 177.300 -0.177 0.000 1.301 265 P CA -0.563 62.408 63.100 -0.216 0.000 0.745 265 P CB 0.701 32.326 31.700 -0.125 0.000 1.331 266 R N -0.402 120.037 120.500 -0.103 0.000 2.437 266 R HA 0.478 4.817 4.340 -0.000 0.000 0.310 266 R C -0.562 175.730 176.300 -0.013 0.000 0.955 266 R CA -0.421 55.660 56.100 -0.032 0.000 0.851 266 R CB 0.714 31.035 30.300 0.035 0.000 1.161 266 R HN 0.478 nan 8.270 nan 0.000 0.446 267 T N 1.166 115.712 114.554 -0.014 0.000 2.928 267 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 267 T C 0.668 175.329 174.700 -0.066 0.000 1.008 267 T CA -0.769 61.293 62.100 -0.063 0.000 1.057 267 T CB 1.556 70.388 68.868 -0.061 0.000 1.018 267 T HN 0.461 nan 8.240 nan 0.000 0.493 268 V N -0.499 119.263 119.914 -0.253 0.000 3.234 268 V HA 0.918 5.038 4.120 -0.000 0.000 0.317 268 V C -0.532 175.475 176.094 -0.145 0.000 1.081 268 V CA -0.730 61.388 62.300 -0.303 0.000 1.037 268 V CB 1.094 32.319 31.823 -0.998 0.000 1.148 268 V HN 1.254 nan 8.190 nan 0.000 0.453 269 D N -1.223 119.160 120.400 -0.029 0.000 2.851 269 D HA 0.283 4.923 4.640 -0.000 0.000 0.339 269 D C 0.875 177.219 176.300 0.073 0.000 1.347 269 D CA 0.118 54.122 54.000 0.006 0.000 0.888 269 D CB 0.674 41.496 40.800 0.038 0.000 1.431 269 D HN 0.705 nan 8.370 nan 0.000 0.509 270 S N -0.338 115.400 115.700 0.063 0.000 2.387 270 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 270 S C 1.860 176.521 174.600 0.102 0.000 1.035 270 S CA 1.785 60.032 58.200 0.078 0.000 1.014 270 S CB -1.117 62.111 63.200 0.046 0.000 0.836 270 S HN 0.809 nan 8.310 nan 0.000 0.466 271 S N -0.038 115.720 115.700 0.096 0.000 2.607 271 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 271 S C 0.392 175.047 174.600 0.093 0.000 0.969 271 S CA -0.655 57.589 58.200 0.073 0.000 0.927 271 S CB -0.798 62.425 63.200 0.039 0.000 0.772 271 S HN 0.646 nan 8.310 nan 0.000 0.533 272 W N 3.753 125.047 121.300 -0.009 0.000 2.295 272 W HA 0.246 4.906 4.660 -0.000 0.000 0.335 272 W C -0.069 176.467 176.519 0.029 0.000 1.351 272 W CA 0.822 58.167 57.345 -0.000 0.000 1.273 272 W CB 0.451 29.888 29.460 -0.037 0.000 1.214 272 W HN 0.277 nan 8.180 nan 0.000 0.563 273 T N 4.193 118.422 114.554 -0.542 0.000 2.829 273 T HA 0.395 4.745 4.350 -0.000 0.000 0.280 273 T C -0.717 173.806 174.700 -0.296 0.000 0.999 273 T CA -0.746 61.184 62.100 -0.284 0.000 0.983 273 T CB 1.468 70.194 68.868 -0.236 0.000 0.968 273 T HN 0.174 nan 8.240 nan 0.000 0.446 274 V N 3.803 123.717 119.914 -0.000 0.000 2.585 274 V HA 0.548 4.668 4.120 -0.000 0.000 0.296 274 V C 0.903 176.997 176.094 0.000 0.000 1.035 274 V CA 0.420 62.779 62.300 0.098 0.000 1.084 274 V CB -0.046 31.845 31.823 0.114 0.000 0.953 274 V HN 1.223 nan 8.190 nan 0.000 0.483 275 A N 5.861 128.703 122.820 0.037 0.000 2.485 275 A HA 0.921 5.241 4.320 -0.000 0.000 0.292 275 A C -0.501 177.047 177.584 -0.061 0.000 1.147 275 A CA -0.948 51.047 52.037 -0.071 0.000 0.750 275 A CB 1.715 20.618 19.000 -0.161 0.000 1.331 275 A HN 0.727 nan 8.150 nan 0.000 0.419 276 R N 0.436 120.818 120.500 -0.197 0.000 2.621 276 R HA 0.565 4.905 4.340 -0.000 0.000 0.292 276 R C -1.366 174.752 176.300 -0.304 0.000 0.969 276 R CA -0.476 55.545 56.100 -0.132 0.000 0.887 276 R CB 1.101 31.361 30.300 -0.067 0.000 1.180 276 R HN 0.958 nan 8.270 nan 0.000 0.450 277 H N 0.936 120.015 119.070 0.016 0.000 2.679 277 H HA 0.185 4.741 4.556 -0.000 0.000 0.367 277 H C 0.205 175.552 175.328 0.030 0.000 1.162 277 H CA -0.518 55.539 56.048 0.016 0.000 1.181 277 H CB 2.409 32.174 29.762 0.004 0.000 1.693 277 H HN 0.740 nan 8.280 nan 0.000 0.538 278 S N 1.767 117.555 115.700 0.146 0.000 2.535 278 S HA 0.194 4.663 4.470 -0.000 0.000 0.214 278 S C 0.704 175.371 174.600 0.111 0.000 0.980 278 S CA -0.274 57.988 58.200 0.104 0.000 0.907 278 S CB 0.563 63.805 63.200 0.069 0.000 0.790 278 S HN 0.421 nan 8.310 nan 0.000 0.510 279 R N 0.624 121.202 120.500 0.129 0.000 2.808 279 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 279 R C 0.425 176.789 176.300 0.106 0.000 0.995 279 R CA 0.225 56.393 56.100 0.112 0.000 0.917 279 R CB 1.169 31.529 30.300 0.101 0.000 1.217 279 R HN 0.348 nan 8.270 nan 0.000 0.471 280 T N -2.587 112.043 114.554 0.127 0.000 3.065 280 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 280 T C 0.661 175.516 174.700 0.259 0.000 1.099 280 T CA 0.177 62.377 62.100 0.168 0.000 1.063 280 T CB 0.351 69.353 68.868 0.224 0.000 0.948 280 T HN 0.554 nan 8.240 nan 0.000 0.506 281 A N 1.760 124.678 122.820 0.162 0.000 2.374 281 A HA 0.711 5.030 4.320 -0.000 0.000 0.305 281 A C 0.940 178.524 177.584 -0.000 0.000 1.053 281 A CA -0.972 51.102 52.037 0.062 0.000 0.726 281 A CB 1.149 20.200 19.000 0.084 0.000 1.229 281 A HN 0.400 nan 8.150 nan 0.000 0.431 282 M N 1.410 120.954 119.600 -0.093 0.000 2.447 282 M HA 0.276 4.756 4.480 -0.000 0.000 0.264 282 M C 0.314 176.704 176.300 0.150 0.000 1.095 282 M CA 0.508 55.819 55.300 0.018 0.000 1.125 282 M CB -0.027 32.584 32.600 0.018 0.000 1.389 282 M HN 0.783 nan 8.290 nan 0.000 0.459 283 W N -0.992 120.277 121.300 -0.051 0.000 3.298 283 W HA 0.525 5.185 4.660 -0.000 0.000 0.302 283 W C -0.131 176.312 176.519 -0.126 0.000 1.255 283 W CA -0.786 56.522 57.345 -0.061 0.000 1.196 283 W CB -0.127 29.302 29.460 -0.052 0.000 1.364 283 W HN 0.474 nan 8.180 nan 0.000 0.566 284 G N 1.660 110.679 108.800 0.365 0.000 2.562 284 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.250 284 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.250 284 G C 0.076 175.037 174.900 0.103 0.000 1.269 284 G CA 1.197 46.431 45.100 0.223 0.000 0.919 284 G HN 1.743 nan 8.290 nan 0.000 0.574 285 H N -0.784 118.342 119.070 0.093 0.000 3.047 285 H HA -0.148 4.407 4.556 -0.000 0.000 0.263 285 H C 1.223 176.608 175.328 0.095 0.000 1.168 285 H CA 1.841 57.945 56.048 0.093 0.000 1.152 285 H CB -1.321 28.454 29.762 0.021 0.000 1.278 285 H HN 0.953 nan 8.280 nan 0.000 0.339 286 K N 1.878 122.406 120.400 0.214 0.000 2.491 286 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 286 K C 0.553 177.234 176.600 0.135 0.000 1.026 286 K CA 0.700 57.075 56.287 0.147 0.000 1.070 286 K CB 0.444 33.018 32.500 0.123 0.000 0.887 286 K HN 0.288 nan 8.250 nan 0.000 0.481 287 S N 3.350 119.102 115.700 0.086 0.000 2.537 287 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 287 S C -0.177 174.463 174.600 0.067 0.000 1.299 287 S CA -0.815 57.420 58.200 0.058 0.000 1.067 287 S CB 0.560 63.772 63.200 0.019 0.000 0.864 287 S HN 0.366 nan 8.310 nan 0.000 0.494 288 V N 5.626 125.584 119.914 0.072 0.000 2.667 288 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 288 V C 0.530 176.645 176.094 0.035 0.000 1.048 288 V CA -0.939 61.401 62.300 0.067 0.000 0.928 288 V CB 1.716 33.598 31.823 0.098 0.000 1.004 288 V HN 0.991 nan 8.190 nan 0.000 0.444 289 R N 0.000 120.515 120.500 0.025 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 289 R CA 0.000 56.105 56.100 0.008 0.000 0.921 289 R CB 0.000 30.304 30.300 0.006 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535