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 1qo5_1_L DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.777 177.584 0.322 0.000 1.274 1 A CA 0.000 52.155 52.037 0.196 0.000 0.836 1 A CB 0.000 19.079 19.000 0.132 0.000 0.831 2 H N -0.063 119.120 119.070 0.189 0.000 3.811 2 H HA 0.364 4.920 4.556 -0.000 0.000 0.294 2 H C 1.296 176.653 175.328 0.048 0.000 1.558 2 H CA -0.520 55.589 56.048 0.103 0.000 1.457 2 H CB 0.350 30.146 29.762 0.057 0.000 0.762 2 H HN 0.613 nan 8.280 nan 0.000 0.758 3 R N 0.685 121.227 120.500 0.070 0.000 3.028 3 R HA -0.303 4.037 4.340 -0.000 0.000 0.677 3 R C 0.094 176.289 176.300 -0.176 0.000 0.418 3 R CA 1.772 57.753 56.100 -0.198 0.000 1.668 3 R CB -1.910 28.084 30.300 -0.510 0.000 0.613 3 R HN 0.530 nan 8.270 nan 0.000 0.556 4 F N 2.487 122.418 119.950 -0.031 0.000 2.378 4 F HA -0.121 4.406 4.527 -0.000 0.000 0.153 4 F C -1.335 174.400 175.800 -0.108 0.000 1.064 4 F CA -0.039 57.925 58.000 -0.059 0.000 0.788 4 F CB -1.526 37.439 39.000 -0.059 0.000 0.638 4 F HN 0.368 nan 8.300 nan 0.000 0.818 5 P HA 0.246 nan 4.420 nan 0.000 0.276 5 P C 0.498 177.779 177.300 -0.032 0.000 1.230 5 P CA 0.262 63.333 63.100 -0.048 0.000 0.776 5 P CB 1.706 33.374 31.700 -0.053 0.000 0.888 6 A N 4.401 127.194 122.820 -0.045 0.000 1.902 6 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 6 A C 1.153 178.719 177.584 -0.030 0.000 1.181 6 A CA 1.188 53.214 52.037 -0.018 0.000 0.623 6 A CB -0.577 18.435 19.000 0.021 0.000 0.818 6 A HN 0.588 nan 8.150 nan 0.000 0.443 7 L N -1.213 119.977 121.223 -0.056 0.000 2.350 7 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 7 L C 0.188 177.000 176.870 -0.097 0.000 1.015 7 L CA -0.783 54.001 54.840 -0.093 0.000 0.821 7 L CB 2.234 44.190 42.059 -0.172 0.000 1.370 7 L HN 0.212 nan 8.230 nan 0.000 0.416 8 T N -2.538 111.962 114.554 -0.091 0.000 2.899 8 T HA 0.151 4.501 4.350 -0.000 0.000 0.295 8 T C 0.698 175.335 174.700 -0.106 0.000 1.033 8 T CA -0.391 61.661 62.100 -0.078 0.000 1.084 8 T CB 1.601 70.434 68.868 -0.059 0.000 0.979 8 T HN 0.606 nan 8.240 nan 0.000 0.532 9 Q N 0.813 120.567 119.800 -0.076 0.000 2.096 9 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 9 Q C 2.190 178.142 176.000 -0.080 0.000 0.993 9 Q CA 2.455 58.214 55.803 -0.073 0.000 0.862 9 Q CB -0.416 28.299 28.738 -0.038 0.000 0.915 9 Q HN 0.925 nan 8.270 nan 0.000 0.416 10 E N -0.219 119.945 120.200 -0.060 0.000 2.118 10 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 10 E C 2.032 178.589 176.600 -0.072 0.000 0.992 10 E CA 1.405 57.775 56.400 -0.051 0.000 0.804 10 E CB -0.128 29.549 29.700 -0.037 0.000 0.741 10 E HN 0.425 nan 8.360 nan 0.000 0.458 11 Q N 0.741 120.483 119.800 -0.096 0.000 2.077 11 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 11 Q C 2.066 177.959 176.000 -0.178 0.000 0.989 11 Q CA 1.542 57.275 55.803 -0.117 0.000 0.853 11 Q CB -0.191 28.473 28.738 -0.123 0.000 0.907 11 Q HN 0.207 nan 8.270 nan 0.000 0.418 12 K N 0.814 121.049 120.400 -0.274 0.000 2.057 12 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 12 K C 2.094 178.613 176.600 -0.136 0.000 1.049 12 K CA 1.325 57.330 56.287 -0.470 0.000 0.931 12 K CB -0.106 32.014 32.500 -0.633 0.000 0.714 12 K HN 0.066 nan 8.250 nan 0.000 0.440 13 K N 1.548 121.908 120.400 -0.066 0.000 2.057 13 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 13 K C 2.097 178.706 176.600 0.014 0.000 1.049 13 K CA 1.588 57.880 56.287 0.008 0.000 0.931 13 K CB 0.024 32.526 32.500 0.003 0.000 0.714 13 K HN 0.151 nan 8.250 nan 0.000 0.440 14 E N 0.834 121.028 120.200 -0.011 0.000 2.038 14 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 14 E C 2.126 178.740 176.600 0.025 0.000 1.000 14 E CA 1.491 57.893 56.400 0.004 0.000 0.803 14 E CB -0.146 29.551 29.700 -0.005 0.000 0.750 14 E HN 0.376 nan 8.360 nan 0.000 0.448 15 L N 0.636 121.870 121.223 0.017 0.000 2.046 15 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 15 L C 2.899 179.835 176.870 0.109 0.000 1.077 15 L CA 1.368 56.245 54.840 0.062 0.000 0.747 15 L CB -0.501 41.596 42.059 0.064 0.000 0.896 15 L HN 0.207 nan 8.230 nan 0.000 0.432 16 S N -0.166 115.631 115.700 0.162 0.000 2.370 16 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 16 S C 1.829 176.472 174.600 0.072 0.000 1.033 16 S CA 1.622 59.918 58.200 0.160 0.000 1.011 16 S CB -0.189 63.139 63.200 0.212 0.000 0.852 16 S HN 0.467 nan 8.310 nan 0.000 0.457 17 E N 0.534 120.768 120.200 0.057 0.000 2.118 17 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 17 E C 2.109 178.721 176.600 0.021 0.000 0.992 17 E CA 1.518 57.936 56.400 0.031 0.000 0.804 17 E CB -0.291 29.424 29.700 0.025 0.000 0.741 17 E HN 0.602 nan 8.360 nan 0.000 0.458 18 I N 1.097 121.685 120.570 0.030 0.000 2.252 18 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 18 I C 2.636 178.748 176.117 -0.010 0.000 1.102 18 I CA 0.828 62.142 61.300 0.024 0.000 1.385 18 I CB -0.497 37.535 38.000 0.054 0.000 1.064 18 I HN 0.070 nan 8.210 nan 0.000 0.414 19 A N 1.405 124.227 122.820 0.003 0.000 1.865 19 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 19 A C 2.250 179.797 177.584 -0.062 0.000 1.191 19 A CA 1.904 53.917 52.037 -0.041 0.000 0.623 19 A CB -0.789 18.204 19.000 -0.012 0.000 0.826 19 A HN 0.626 nan 8.150 nan 0.000 0.444 20 Q N 0.099 119.881 119.800 -0.030 0.000 2.311 20 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 20 Q C 1.998 177.969 176.000 -0.048 0.000 0.954 20 Q CA 1.355 57.135 55.803 -0.038 0.000 0.885 20 Q CB -0.520 28.208 28.738 -0.017 0.000 0.963 20 Q HN 0.715 nan 8.270 nan 0.000 0.471 21 S N 1.286 116.962 115.700 -0.040 0.000 2.419 21 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 21 S C 1.864 176.425 174.600 -0.064 0.000 1.016 21 S CA 0.719 58.897 58.200 -0.037 0.000 0.974 21 S CB -0.391 62.798 63.200 -0.018 0.000 0.786 21 S HN 0.446 nan 8.310 nan 0.000 0.492 22 I N 1.494 121.998 120.570 -0.110 0.000 3.059 22 I HA 0.025 4.195 4.170 -0.000 0.000 0.270 22 I C 1.396 177.407 176.117 -0.177 0.000 1.238 22 I CA 0.669 61.867 61.300 -0.170 0.000 1.478 22 I CB 0.157 37.970 38.000 -0.312 0.000 1.097 22 I HN 0.371 nan 8.210 nan 0.000 0.455 23 V N -2.926 116.902 119.914 -0.143 0.000 3.253 23 V HA 0.448 4.568 4.120 -0.000 0.000 0.320 23 V C 2.049 178.092 176.094 -0.086 0.000 1.442 23 V CA 0.259 62.468 62.300 -0.152 0.000 1.097 23 V CB -0.220 31.508 31.823 -0.158 0.000 1.008 23 V HN 0.138 nan 8.190 nan 0.000 0.463 24 A N 2.411 125.193 122.820 -0.063 0.000 1.915 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 24 A C 1.002 178.574 177.584 -0.019 0.000 1.198 24 A CA 2.487 54.504 52.037 -0.034 0.000 0.647 24 A CB -0.664 18.322 19.000 -0.023 0.000 0.825 24 A HN 0.837 nan 8.150 nan 0.000 0.456 25 N N -3.121 115.571 118.700 -0.013 0.000 2.710 25 N HA 0.463 5.203 4.740 -0.000 0.000 0.244 25 N C 0.238 175.762 175.510 0.024 0.000 1.321 25 N CA 0.309 53.363 53.050 0.006 0.000 0.758 25 N CB 1.210 39.703 38.487 0.010 0.000 1.284 25 N HN 0.602 nan 8.380 nan 0.000 0.530 26 G N 0.451 109.269 108.800 0.029 0.000 2.212 26 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 26 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 26 G C 0.185 175.129 174.900 0.072 0.000 0.978 26 G CA 0.287 45.427 45.100 0.067 0.000 0.632 26 G HN 0.454 nan 8.290 nan 0.000 0.537 27 K N 0.289 120.692 120.400 0.004 0.000 2.120 27 K HA 0.575 4.895 4.320 -0.000 0.000 0.245 27 K C 0.971 177.417 176.600 -0.257 0.000 1.024 27 K CA 0.284 56.559 56.287 -0.019 0.000 0.906 27 K CB 0.903 33.379 32.500 -0.040 0.000 1.051 27 K HN 0.397 nan 8.250 nan 0.000 0.491 28 G N 0.108 108.593 108.800 -0.525 0.000 3.058 28 G HA2 0.599 4.559 3.960 -0.000 0.000 0.282 28 G HA3 0.599 4.559 3.960 -0.000 0.000 0.282 28 G C -1.300 173.136 174.900 -0.774 0.000 1.248 28 G CA -0.747 43.496 45.100 -1.429 0.000 0.822 28 G HN 0.440 nan 8.290 nan 0.000 0.579 29 I N 0.334 120.449 120.570 -0.759 0.000 2.545 29 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 29 I C -1.242 174.972 176.117 0.162 0.000 1.040 29 I CA -0.773 60.438 61.300 -0.148 0.000 1.068 29 I CB 2.294 40.197 38.000 -0.163 0.000 1.251 29 I HN 0.339 nan 8.210 nan 0.000 0.424 30 L N 6.400 127.761 121.223 0.230 0.000 2.287 30 L HA 0.707 5.047 4.340 -0.000 0.000 0.287 30 L C -0.192 176.801 176.870 0.205 0.000 1.022 30 L CA -0.030 54.975 54.840 0.275 0.000 0.814 30 L CB 1.295 43.518 42.059 0.274 0.000 1.217 30 L HN 0.651 nan 8.230 nan 0.000 0.420 31 A N 4.863 127.800 122.820 0.196 0.000 2.736 31 A HA 0.717 5.037 4.320 -0.000 0.000 0.335 31 A C 0.534 178.186 177.584 0.114 0.000 1.446 31 A CA 0.069 52.201 52.037 0.157 0.000 1.028 31 A CB 0.065 19.163 19.000 0.164 0.000 1.154 31 A HN 1.054 nan 8.150 nan 0.000 0.507 32 A N 2.530 125.420 122.820 0.115 0.000 2.708 32 A HA 0.377 4.697 4.320 -0.000 0.000 0.293 32 A C 0.389 178.034 177.584 0.103 0.000 1.303 32 A CA 0.166 52.261 52.037 0.097 0.000 0.949 32 A CB -0.184 18.908 19.000 0.153 0.000 1.121 32 A HN 0.667 nan 8.150 nan 0.000 0.542 33 D N -0.466 119.983 120.400 0.082 0.000 2.755 33 D HA 0.148 4.788 4.640 -0.000 0.000 0.257 33 D C -0.469 175.816 176.300 -0.026 0.000 1.291 33 D CA -0.284 53.775 54.000 0.099 0.000 0.836 33 D CB -0.243 40.622 40.800 0.109 0.000 1.059 33 D HN 0.283 nan 8.370 nan 0.000 0.486 34 E N 0.917 121.078 120.200 -0.064 0.000 2.502 34 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 34 E C 0.620 176.930 176.600 -0.484 0.000 0.974 34 E CA 0.095 56.381 56.400 -0.190 0.000 0.936 34 E CB 0.568 30.192 29.700 -0.127 0.000 0.926 34 E HN 0.358 nan 8.360 nan 0.000 0.459 35 S N 1.411 116.714 115.700 -0.661 0.000 2.632 35 S HA 0.116 4.586 4.470 -0.000 0.000 0.267 35 S C 1.294 175.579 174.600 -0.524 0.000 1.276 35 S CA -0.828 56.717 58.200 -1.091 0.000 0.998 35 S CB 1.174 63.989 63.200 -0.642 0.000 0.953 35 S HN 0.296 nan 8.310 nan 0.000 0.547 36 V N 2.546 122.228 119.914 -0.387 0.000 2.233 36 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 36 V C 2.836 178.876 176.094 -0.090 0.000 1.063 36 V CA 2.644 64.892 62.300 -0.086 0.000 1.032 36 V CB -2.012 29.843 31.823 0.052 0.000 0.645 36 V HN 1.094 nan 8.190 nan 0.000 0.446 37 G N -0.846 107.894 108.800 -0.101 0.000 2.553 37 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 37 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 37 G C 1.663 176.505 174.900 -0.097 0.000 1.195 37 G CA 1.893 46.942 45.100 -0.084 0.000 0.779 37 G HN 0.488 nan 8.290 nan 0.000 0.577 38 T N 0.817 115.287 114.554 -0.140 0.000 2.652 38 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 38 T C 2.324 176.960 174.700 -0.108 0.000 1.039 38 T CA 1.738 63.763 62.100 -0.125 0.000 1.153 38 T CB -0.277 68.501 68.868 -0.150 0.000 0.863 38 T HN 0.174 nan 8.240 nan 0.000 0.428 39 M N 1.562 121.085 119.600 -0.128 0.000 2.195 39 M HA -0.022 4.458 4.480 -0.000 0.000 0.260 39 M C 2.149 178.406 176.300 -0.071 0.000 1.066 39 M CA 1.478 56.721 55.300 -0.094 0.000 1.089 39 M CB -0.942 31.615 32.600 -0.072 0.000 1.377 39 M HN 0.278 nan 8.290 nan 0.000 0.411 40 G N -0.693 108.070 108.800 -0.061 0.000 2.421 40 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 40 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 40 G C 1.412 176.281 174.900 -0.052 0.000 1.143 40 G CA 0.732 45.806 45.100 -0.043 0.000 0.784 40 G HN 0.472 nan 8.290 nan 0.000 0.541 41 N N 0.680 119.343 118.700 -0.062 0.000 2.142 41 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 41 N C 2.358 177.828 175.510 -0.066 0.000 1.023 41 N CA 0.550 53.564 53.050 -0.060 0.000 0.852 41 N CB -0.260 38.190 38.487 -0.062 0.000 0.998 41 N HN 0.086 nan 8.380 nan 0.000 0.424 42 R N 1.128 121.581 120.500 -0.078 0.000 2.094 42 R HA -0.038 4.302 4.340 -0.000 0.000 0.239 42 R C 2.382 178.622 176.300 -0.100 0.000 1.137 42 R CA 0.767 56.810 56.100 -0.095 0.000 0.943 42 R CB -1.258 28.970 30.300 -0.120 0.000 0.850 42 R HN 0.319 nan 8.270 nan 0.000 0.433 43 L N 0.964 122.134 121.223 -0.089 0.000 2.083 43 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 43 L C 2.701 179.532 176.870 -0.066 0.000 1.083 43 L CA 1.174 55.971 54.840 -0.071 0.000 0.752 43 L CB -0.516 41.526 42.059 -0.028 0.000 0.899 43 L HN 0.145 nan 8.230 nan 0.000 0.433 44 Q N 0.973 120.738 119.800 -0.058 0.000 2.062 44 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 44 Q C 2.158 178.125 176.000 -0.057 0.000 0.996 44 Q CA 1.862 57.634 55.803 -0.052 0.000 0.859 44 Q CB -0.300 28.410 28.738 -0.046 0.000 0.920 44 Q HN 0.264 nan 8.270 nan 0.000 0.415 45 R N -0.155 120.310 120.500 -0.058 0.000 2.168 45 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 45 R C 2.096 178.361 176.300 -0.058 0.000 1.123 45 R CA 2.161 58.228 56.100 -0.055 0.000 0.928 45 R CB -0.924 29.342 30.300 -0.057 0.000 0.873 45 R HN 0.604 nan 8.270 nan 0.000 0.434 46 I N -0.610 119.918 120.570 -0.070 0.000 3.688 46 I HA 0.109 4.279 4.170 -0.000 0.000 0.307 46 I C -0.446 175.612 176.117 -0.099 0.000 1.287 46 I CA 0.189 61.441 61.300 -0.080 0.000 1.192 46 I CB -0.361 37.584 38.000 -0.092 0.000 1.043 46 I HN 0.098 nan 8.210 nan 0.000 0.442 47 K N 0.236 120.587 120.400 -0.081 0.000 3.012 47 K HA -0.132 4.188 4.320 -0.000 0.000 0.259 47 K C -0.402 176.137 176.600 -0.101 0.000 0.989 47 K CA 0.350 56.588 56.287 -0.081 0.000 0.728 47 K CB -1.545 30.913 32.500 -0.071 0.000 1.260 47 K HN 0.399 nan 8.250 nan 0.000 0.480 48 V N 1.133 120.982 119.914 -0.108 0.000 2.427 48 V HA 0.094 4.214 4.120 -0.000 0.000 0.286 48 V C 0.657 176.717 176.094 -0.056 0.000 1.034 48 V CA -0.678 61.551 62.300 -0.118 0.000 0.893 48 V CB 1.594 33.313 31.823 -0.173 0.000 0.982 48 V HN 0.254 nan 8.190 nan 0.000 0.452 49 E N 4.638 124.814 120.200 -0.041 0.000 2.417 49 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 49 E C 0.503 177.112 176.600 0.015 0.000 1.000 49 E CA -0.013 56.379 56.400 -0.012 0.000 0.919 49 E CB 0.258 29.955 29.700 -0.006 0.000 0.955 49 E HN 0.733 nan 8.360 nan 0.000 0.455 50 N N 4.132 122.839 118.700 0.011 0.000 2.394 50 N HA -0.043 4.697 4.740 -0.000 0.000 0.288 50 N C -1.055 174.483 175.510 0.046 0.000 1.272 50 N CA 0.204 53.270 53.050 0.027 0.000 1.004 50 N CB 0.407 38.900 38.487 0.011 0.000 1.393 50 N HN 0.288 nan 8.380 nan 0.000 0.488 51 T N 1.715 116.312 114.554 0.071 0.000 2.912 51 T HA 0.071 4.421 4.350 -0.000 0.000 0.288 51 T C 1.077 175.838 174.700 0.101 0.000 1.030 51 T CA -0.620 61.527 62.100 0.079 0.000 1.020 51 T CB 1.927 70.841 68.868 0.077 0.000 1.056 51 T HN 0.565 nan 8.240 nan 0.000 0.480 52 E N 1.398 121.658 120.200 0.099 0.000 2.038 52 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 52 E C 1.620 178.300 176.600 0.133 0.000 1.000 52 E CA 1.773 58.246 56.400 0.120 0.000 0.803 52 E CB 0.025 29.792 29.700 0.111 0.000 0.750 52 E HN 0.639 nan 8.360 nan 0.000 0.448 53 E N 0.914 121.185 120.200 0.120 0.000 2.086 53 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 53 E C 1.774 178.479 176.600 0.176 0.000 1.012 53 E CA 1.933 58.413 56.400 0.132 0.000 0.812 53 E CB -0.399 29.368 29.700 0.111 0.000 0.743 53 E HN 0.232 nan 8.360 nan 0.000 0.453 54 N N 0.017 118.833 118.700 0.194 0.000 2.104 54 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 54 N C 1.760 177.436 175.510 0.277 0.000 1.024 54 N CA 1.377 54.610 53.050 0.306 0.000 0.853 54 N CB -0.190 38.452 38.487 0.259 0.000 1.008 54 N HN 0.222 nan 8.380 nan 0.000 0.424 55 R N 0.144 120.754 120.500 0.184 0.000 2.090 55 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 55 R C 2.125 178.496 176.300 0.117 0.000 1.110 55 R CA 0.587 56.769 56.100 0.137 0.000 0.973 55 R CB -0.111 30.267 30.300 0.130 0.000 0.869 55 R HN 0.211 nan 8.270 nan 0.000 0.440 56 R N 1.061 121.660 120.500 0.164 0.000 2.193 56 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 56 R C 1.764 178.172 176.300 0.181 0.000 1.055 56 R CA 1.116 57.357 56.100 0.236 0.000 0.995 56 R CB 0.164 30.609 30.300 0.242 0.000 0.893 56 R HN 0.295 nan 8.270 nan 0.000 0.459 57 Q N -0.737 119.124 119.800 0.102 0.000 2.163 57 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 57 Q C 1.604 177.423 176.000 -0.301 0.000 0.954 57 Q CA 0.981 56.799 55.803 0.025 0.000 0.851 57 Q CB 0.027 28.889 28.738 0.207 0.000 0.928 57 Q HN 0.235 nan 8.270 nan 0.000 0.459 58 F N 1.362 120.913 119.950 -0.666 0.000 2.084 58 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 58 F C 2.078 177.418 175.800 -0.767 0.000 1.111 58 F CA 1.495 58.882 58.000 -1.023 0.000 1.224 58 F CB 0.007 38.502 39.000 -0.841 0.000 0.991 58 F HN -0.128 nan 8.300 nan 0.000 0.471 59 R N 0.147 120.211 120.500 -0.727 0.000 2.096 59 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 59 R C 2.263 177.763 176.300 -1.334 0.000 1.127 59 R CA 1.576 56.912 56.100 -1.273 0.000 0.968 59 R CB -0.643 29.008 30.300 -1.082 0.000 0.861 59 R HN 0.462 nan 8.270 nan 0.000 0.440 60 E N 1.248 121.089 120.200 -0.598 0.000 2.038 60 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 60 E C 1.843 178.246 176.600 -0.328 0.000 1.000 60 E CA 1.600 57.909 56.400 -0.152 0.000 0.803 60 E CB -0.104 29.722 29.700 0.210 0.000 0.750 60 E HN 0.258 nan 8.360 nan 0.000 0.448 61 I N 1.329 121.612 120.570 -0.479 0.000 2.118 61 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 61 I C 2.540 178.366 176.117 -0.486 0.000 1.070 61 I CA 1.298 62.328 61.300 -0.452 0.000 1.327 61 I CB -0.439 37.237 38.000 -0.540 0.000 1.034 61 I HN 0.215 nan 8.210 nan 0.000 0.405 62 L N -0.310 120.396 121.223 -0.862 0.000 1.989 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 62 L C 2.543 179.267 176.870 -0.244 0.000 1.071 62 L CA 1.730 56.152 54.840 -0.695 0.000 0.749 62 L CB -0.980 40.372 42.059 -1.178 0.000 0.890 62 L HN 0.194 nan 8.230 nan 0.000 0.431 63 F N 0.458 120.248 119.950 -0.267 0.000 2.546 63 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 63 F C 2.464 178.260 175.800 -0.007 0.000 1.120 63 F CA 0.479 58.409 58.000 -0.117 0.000 1.456 63 F CB -0.274 38.597 39.000 -0.214 0.000 1.088 63 F HN 0.207 nan 8.300 nan 0.000 0.572 64 S N -0.255 115.522 115.700 0.128 0.000 2.605 64 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 64 S C 0.685 175.337 174.600 0.087 0.000 0.958 64 S CA -0.165 58.102 58.200 0.111 0.000 0.919 64 S CB -1.330 61.916 63.200 0.077 0.000 0.780 64 S HN 0.131 nan 8.310 nan 0.000 0.507 65 V N -0.064 119.917 119.914 0.112 0.000 3.484 65 V HA 0.191 4.311 4.120 -0.000 0.000 0.304 65 V C 0.524 176.650 176.094 0.054 0.000 1.116 65 V CA -0.677 61.670 62.300 0.080 0.000 1.187 65 V CB 0.007 31.877 31.823 0.078 0.000 1.062 65 V HN 0.325 nan 8.190 nan 0.000 0.489 66 D N 1.607 122.020 120.400 0.022 0.000 2.533 66 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 66 D C 1.555 177.862 176.300 0.013 0.000 1.137 66 D CA 1.042 55.050 54.000 0.013 0.000 0.867 66 D CB 1.460 42.259 40.800 -0.002 0.000 1.170 66 D HN 1.023 nan 8.370 nan 0.000 0.474 67 S N 2.123 117.835 115.700 0.020 0.000 2.441 67 S HA -0.267 4.203 4.470 -0.000 0.000 0.242 67 S C 1.729 176.335 174.600 0.009 0.000 1.018 67 S CA 1.474 59.686 58.200 0.021 0.000 0.988 67 S CB -0.547 62.664 63.200 0.019 0.000 0.778 67 S HN 0.494 nan 8.310 nan 0.000 0.498 68 S N 1.293 116.991 115.700 -0.002 0.000 2.537 68 S HA 0.123 4.593 4.470 -0.000 0.000 0.240 68 S C 1.576 176.163 174.600 -0.022 0.000 0.981 68 S CA 0.498 58.692 58.200 -0.009 0.000 0.948 68 S CB -0.731 62.459 63.200 -0.017 0.000 0.759 68 S HN 0.534 nan 8.310 nan 0.000 0.531 69 I N 3.733 124.285 120.570 -0.031 0.000 2.567 69 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 69 I C 1.087 177.202 176.117 -0.003 0.000 1.184 69 I CA 1.167 62.432 61.300 -0.058 0.000 1.451 69 I CB -0.938 37.025 38.000 -0.063 0.000 1.089 69 I HN 0.457 nan 8.210 nan 0.000 0.441 70 N N 0.420 119.129 118.700 0.015 0.000 2.617 70 N HA -0.163 4.577 4.740 -0.000 0.000 0.198 70 N C 1.143 176.664 175.510 0.019 0.000 1.317 70 N CA 0.353 53.418 53.050 0.025 0.000 0.892 70 N CB -0.448 38.052 38.487 0.022 0.000 1.041 70 N HN 0.469 nan 8.380 nan 0.000 0.450 71 Q N -1.066 118.741 119.800 0.012 0.000 2.352 71 Q HA 0.254 4.594 4.340 -0.000 0.000 0.212 71 Q C 0.781 176.800 176.000 0.033 0.000 0.888 71 Q CA 0.233 56.046 55.803 0.016 0.000 0.934 71 Q CB 0.528 29.270 28.738 0.006 0.000 1.093 71 Q HN 0.388 nan 8.270 nan 0.000 0.523 72 S N -0.008 115.717 115.700 0.043 0.000 2.694 72 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 72 S C 0.605 175.309 174.600 0.173 0.000 1.012 72 S CA -0.057 58.202 58.200 0.099 0.000 0.896 72 S CB 0.570 63.789 63.200 0.031 0.000 0.838 72 S HN 0.107 nan 8.310 nan 0.000 0.604 73 I N 2.661 123.317 120.570 0.142 0.000 2.416 73 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 73 I C 1.385 177.544 176.117 0.070 0.000 1.051 73 I CA 0.050 61.448 61.300 0.163 0.000 1.375 73 I CB 0.367 38.495 38.000 0.213 0.000 1.407 73 I HN 0.364 nan 8.210 nan 0.000 0.516 74 G N 4.396 113.196 108.800 -0.001 0.000 3.020 74 G HA2 0.458 4.418 3.960 -0.000 0.000 0.217 74 G HA3 0.458 4.418 3.960 -0.000 0.000 0.217 74 G C 0.523 175.417 174.900 -0.010 0.000 1.144 74 G CA 0.296 45.380 45.100 -0.025 0.000 0.760 74 G HN 0.821 nan 8.290 nan 0.000 0.548 75 G N -1.340 107.471 108.800 0.019 0.000 2.608 75 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 75 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 75 G C -2.155 172.854 174.900 0.182 0.000 1.425 75 G CA -0.418 44.758 45.100 0.127 0.000 0.787 75 G HN 0.443 nan 8.290 nan 0.000 0.484 76 V N 0.563 120.608 119.914 0.219 0.000 2.808 76 V HA 0.464 4.583 4.120 -0.000 0.000 0.308 76 V C -0.359 175.795 176.094 0.099 0.000 1.099 76 V CA -0.609 61.773 62.300 0.138 0.000 0.920 76 V CB 1.850 33.659 31.823 -0.022 0.000 1.014 76 V HN 0.711 nan 8.190 nan 0.000 0.425 77 I N 5.038 125.684 120.570 0.127 0.000 2.365 77 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 77 I C -0.567 175.537 176.117 -0.022 0.000 1.004 77 I CA -0.262 61.038 61.300 0.000 0.000 1.311 77 I CB 1.122 39.188 38.000 0.110 0.000 1.401 77 I HN 0.338 nan 8.210 nan 0.000 0.491 78 L N 5.450 126.608 121.223 -0.109 0.000 2.333 78 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 78 L C -0.476 176.436 176.870 0.070 0.000 1.010 78 L CA -0.814 54.016 54.840 -0.016 0.000 0.818 78 L CB 2.072 44.066 42.059 -0.108 0.000 1.306 78 L HN 0.378 nan 8.230 nan 0.000 0.430 79 F N 1.195 121.141 119.950 -0.005 0.000 2.399 79 F HA 0.177 4.703 4.527 -0.000 0.000 0.342 79 F C 1.744 177.599 175.800 0.091 0.000 1.106 79 F CA 0.095 58.120 58.000 0.041 0.000 1.196 79 F CB 0.335 39.373 39.000 0.063 0.000 1.163 79 F HN 0.498 nan 8.300 nan 0.000 0.547 80 H N 3.687 122.445 119.070 -0.520 0.000 2.273 80 H HA -0.336 4.220 4.556 -0.000 0.000 0.284 80 H C 1.972 177.193 175.328 -0.179 0.000 1.113 80 H CA 2.727 58.562 56.048 -0.356 0.000 1.169 80 H CB -0.038 29.376 29.762 -0.580 0.000 1.349 80 H HN 0.872 nan 8.280 nan 0.000 0.484 81 E N -0.241 119.717 120.200 -0.402 0.000 2.065 81 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 81 E C 2.034 178.657 176.600 0.038 0.000 1.016 81 E CA 2.203 58.550 56.400 -0.087 0.000 0.818 81 E CB -0.608 29.136 29.700 0.072 0.000 0.749 81 E HN 0.398 nan 8.360 nan 0.000 0.453 82 T N 1.149 115.757 114.554 0.091 0.000 2.929 82 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 82 T C 1.631 176.396 174.700 0.108 0.000 1.085 82 T CA 0.995 63.219 62.100 0.205 0.000 1.125 82 T CB -0.248 68.754 68.868 0.222 0.000 0.874 82 T HN 0.099 nan 8.240 nan 0.000 0.494 83 L N 0.214 121.364 121.223 -0.121 0.000 2.265 83 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 83 L C 0.850 177.352 176.870 -0.614 0.000 1.117 83 L CA 1.522 56.118 54.840 -0.407 0.000 0.782 83 L CB -0.518 41.129 42.059 -0.687 0.000 0.914 83 L HN 0.355 nan 8.230 nan 0.000 0.441 84 Y N -1.546 118.711 120.300 -0.070 0.000 2.660 84 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 84 Y C 0.799 176.671 175.900 -0.048 0.000 1.176 84 Y CA -0.566 57.493 58.100 -0.070 0.000 1.195 84 Y CB 0.133 38.519 38.460 -0.123 0.000 1.190 84 Y HN 0.160 nan 8.280 nan 0.000 0.535 85 Q N 0.832 120.681 119.800 0.082 0.000 2.221 85 Q HA 0.434 4.774 4.340 -0.000 0.000 0.242 85 Q C -0.595 175.121 176.000 -0.473 0.000 0.940 85 Q CA -0.572 55.210 55.803 -0.035 0.000 0.896 85 Q CB 1.570 30.441 28.738 0.221 0.000 1.226 85 Q HN 0.174 nan 8.270 nan 0.000 0.463 86 K N 0.358 120.392 120.400 -0.610 0.000 2.352 86 K HA 0.286 4.606 4.320 -0.000 0.000 0.240 86 K C -0.887 175.196 176.600 -0.860 0.000 1.017 86 K CA -0.906 54.963 56.287 -0.696 0.000 0.851 86 K CB 1.077 33.396 32.500 -0.302 0.000 1.261 86 K HN 0.441 nan 8.250 nan 0.000 0.451 87 D N -0.091 119.971 120.400 -0.563 0.000 2.325 87 D HA -0.021 4.619 4.640 -0.000 0.000 0.237 87 D C 0.500 176.737 176.300 -0.106 0.000 1.328 87 D CA 0.513 54.381 54.000 -0.220 0.000 0.918 87 D CB 0.624 41.353 40.800 -0.119 0.000 1.156 87 D HN 0.325 nan 8.370 nan 0.000 0.485 88 S N -0.833 114.855 115.700 -0.019 0.000 2.660 88 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 88 S C 0.993 175.586 174.600 -0.012 0.000 0.963 88 S CA 0.296 58.494 58.200 -0.004 0.000 0.932 88 S CB -0.107 63.108 63.200 0.026 0.000 0.775 88 S HN 0.440 nan 8.310 nan 0.000 0.531 89 Q N -0.261 119.522 119.800 -0.028 0.000 2.141 89 Q HA 0.299 4.639 4.340 -0.000 0.000 0.295 89 Q C 0.426 176.402 176.000 -0.040 0.000 0.870 89 Q CA 0.249 56.038 55.803 -0.023 0.000 1.096 89 Q CB 0.054 28.788 28.738 -0.007 0.000 1.288 89 Q HN 0.325 nan 8.270 nan 0.000 0.418 90 G N 2.130 110.888 108.800 -0.069 0.000 2.179 90 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 90 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 90 G C -0.185 174.663 174.900 -0.086 0.000 1.010 90 G CA 0.756 45.809 45.100 -0.078 0.000 0.736 90 G HN 0.376 nan 8.290 nan 0.000 0.513 91 K N 0.000 120.339 120.400 -0.102 0.000 2.156 91 K HA 0.599 4.919 4.320 -0.000 0.000 0.271 91 K C 0.768 177.277 176.600 -0.152 0.000 0.995 91 K CA -0.901 55.337 56.287 -0.082 0.000 0.890 91 K CB 0.434 32.912 32.500 -0.037 0.000 1.073 91 K HN 0.169 nan 8.250 nan 0.000 0.454 92 L N 5.675 126.834 121.223 -0.108 0.000 2.418 92 L HA 0.033 4.373 4.340 -0.000 0.000 0.274 92 L C 1.048 177.898 176.870 -0.034 0.000 1.135 92 L CA -0.365 54.401 54.840 -0.125 0.000 0.870 92 L CB 0.149 42.162 42.059 -0.075 0.000 1.154 92 L HN 0.767 nan 8.230 nan 0.000 0.462 93 F N 2.511 122.434 119.950 -0.045 0.000 2.085 93 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 93 F C 2.542 178.227 175.800 -0.191 0.000 1.096 93 F CA 2.020 59.975 58.000 -0.075 0.000 1.227 93 F CB -0.660 38.319 39.000 -0.036 0.000 0.983 93 F HN 0.575 nan 8.300 nan 0.000 0.482 94 R N 0.160 120.663 120.500 0.004 0.000 2.105 94 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 94 R C 1.749 178.001 176.300 -0.080 0.000 1.135 94 R CA 1.914 57.944 56.100 -0.117 0.000 0.967 94 R CB -0.814 29.384 30.300 -0.170 0.000 0.861 94 R HN 0.214 nan 8.270 nan 0.000 0.442 95 N N 1.019 119.694 118.700 -0.042 0.000 2.135 95 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 95 N C 1.927 177.432 175.510 -0.009 0.000 1.027 95 N CA 1.264 54.298 53.050 -0.027 0.000 0.849 95 N CB -0.179 38.294 38.487 -0.023 0.000 1.002 95 N HN 0.217 nan 8.380 nan 0.000 0.425 96 I N 1.017 121.601 120.570 0.023 0.000 2.151 96 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 96 I C 2.025 178.148 176.117 0.009 0.000 1.080 96 I CA 0.987 62.313 61.300 0.043 0.000 1.339 96 I CB -0.250 37.821 38.000 0.118 0.000 1.039 96 I HN 0.103 nan 8.210 nan 0.000 0.409 97 L N 0.283 121.479 121.223 -0.045 0.000 1.989 97 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 97 L C 2.707 179.546 176.870 -0.052 0.000 1.071 97 L CA 1.448 56.233 54.840 -0.091 0.000 0.749 97 L CB -0.684 41.231 42.059 -0.240 0.000 0.890 97 L HN 0.190 nan 8.230 nan 0.000 0.431 98 K N 0.285 120.654 120.400 -0.052 0.000 2.103 98 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 98 K C 1.876 178.468 176.600 -0.012 0.000 1.048 98 K CA 1.536 57.805 56.287 -0.030 0.000 0.930 98 K CB -0.291 32.193 32.500 -0.026 0.000 0.716 98 K HN 0.460 nan 8.250 nan 0.000 0.444 99 E N 0.652 120.847 120.200 -0.009 0.000 2.338 99 E HA -0.102 4.247 4.350 -0.000 0.000 0.197 99 E C 0.958 177.563 176.600 0.008 0.000 1.007 99 E CA 0.699 57.100 56.400 0.002 0.000 0.849 99 E CB 0.115 29.819 29.700 0.006 0.000 0.774 99 E HN 0.228 nan 8.360 nan 0.000 0.506 100 K N -0.146 120.260 120.400 0.010 0.000 2.520 100 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 100 K C 0.553 177.161 176.600 0.015 0.000 1.035 100 K CA 0.371 56.668 56.287 0.017 0.000 1.188 100 K CB 0.731 33.249 32.500 0.029 0.000 0.894 100 K HN 0.164 nan 8.250 nan 0.000 0.497 101 G N 1.940 110.746 108.800 0.009 0.000 2.176 101 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 101 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 101 G C -0.017 174.892 174.900 0.014 0.000 1.024 101 G CA -0.114 44.992 45.100 0.010 0.000 0.755 101 G HN 0.322 nan 8.290 nan 0.000 0.507 102 I N 0.551 121.127 120.570 0.011 0.000 2.404 102 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 102 I C 0.781 176.914 176.117 0.025 0.000 0.992 102 I CA -1.272 60.040 61.300 0.020 0.000 1.149 102 I CB 1.917 39.929 38.000 0.019 0.000 1.315 102 I HN -0.118 nan 8.210 nan 0.000 0.446 103 V N 6.945 126.899 119.914 0.067 0.000 2.572 103 V HA 0.095 4.215 4.120 -0.000 0.000 0.291 103 V C 0.346 176.541 176.094 0.168 0.000 1.039 103 V CA -0.414 61.961 62.300 0.126 0.000 1.055 103 V CB 1.168 33.096 31.823 0.174 0.000 0.969 103 V HN 0.379 nan 8.190 nan 0.000 0.482 104 V N 4.249 124.178 119.914 0.025 0.000 2.439 104 V HA 0.774 4.894 4.120 -0.000 0.000 0.282 104 V C 0.737 176.575 176.094 -0.426 0.000 1.039 104 V CA 0.160 62.368 62.300 -0.153 0.000 0.913 104 V CB 1.417 33.123 31.823 -0.195 0.000 0.983 104 V HN 1.061 nan 8.190 nan 0.000 0.460 105 G N 3.476 111.832 108.800 -0.740 0.000 2.569 105 G HA2 0.728 4.688 3.960 -0.000 0.000 0.300 105 G HA3 0.728 4.688 3.960 -0.000 0.000 0.300 105 G C -1.738 172.723 174.900 -0.732 0.000 1.269 105 G CA -0.584 43.651 45.100 -1.441 0.000 0.959 105 G HN 0.547 nan 8.290 nan 0.000 0.478 106 I N -0.070 120.136 120.570 -0.607 0.000 2.545 106 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 106 I C 0.174 176.189 176.117 -0.170 0.000 1.040 106 I CA -1.421 59.643 61.300 -0.394 0.000 1.068 106 I CB 1.964 39.564 38.000 -0.665 0.000 1.251 106 I HN 0.447 nan 8.210 nan 0.000 0.424 107 K N 7.089 127.459 120.400 -0.049 0.000 2.402 107 K HA 0.144 4.463 4.320 -0.000 0.000 0.285 107 K C -0.311 176.328 176.600 0.064 0.000 1.054 107 K CA 0.242 56.557 56.287 0.047 0.000 1.001 107 K CB 0.378 32.945 32.500 0.112 0.000 0.946 107 K HN 0.837 nan 8.250 nan 0.000 0.473 108 L N 2.951 124.243 121.223 0.115 0.000 2.556 108 L HA 0.042 4.382 4.340 -0.000 0.000 0.226 108 L C 0.446 177.382 176.870 0.110 0.000 1.089 108 L CA -0.195 54.766 54.840 0.201 0.000 0.864 108 L CB -0.018 42.281 42.059 0.402 0.000 1.067 108 L HN 0.777 nan 8.230 nan 0.000 0.477 109 D N -0.760 119.548 120.400 -0.153 0.000 2.371 109 D HA -0.008 4.632 4.640 -0.000 0.000 0.242 109 D C 0.145 176.210 176.300 -0.391 0.000 1.218 109 D CA -0.149 53.432 54.000 -0.698 0.000 0.945 109 D CB 0.537 40.496 40.800 -1.402 0.000 1.137 109 D HN -0.006 nan 8.370 nan 0.000 0.464 110 Q N -0.123 119.405 119.800 -0.453 0.000 2.144 110 Q HA 0.402 4.742 4.340 -0.000 0.000 0.305 110 Q C -0.169 175.714 176.000 -0.195 0.000 0.876 110 Q CA -0.374 55.306 55.803 -0.206 0.000 1.130 110 Q CB 1.136 29.815 28.738 -0.099 0.000 1.267 110 Q HN 0.817 nan 8.270 nan 0.000 0.433 111 G N -0.242 108.395 108.800 -0.273 0.000 2.712 111 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.683 111 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.683 111 G C -0.056 174.733 174.900 -0.186 0.000 1.320 111 G CA -0.752 44.232 45.100 -0.194 0.000 0.847 111 G HN 0.368 nan 8.290 nan 0.000 0.553 112 G N -0.990 107.734 108.800 -0.126 0.000 2.547 112 G HA2 0.949 4.909 3.960 -0.000 0.000 0.291 112 G HA3 0.949 4.909 3.960 -0.000 0.000 0.291 112 G C 0.151 175.017 174.900 -0.056 0.000 1.211 112 G CA 0.559 45.604 45.100 -0.091 0.000 0.950 112 G HN 2.327 nan 8.290 nan 0.000 0.504 113 A N 0.669 123.469 122.820 -0.033 0.000 2.512 113 A HA 0.699 5.019 4.320 -0.000 0.000 0.294 113 A C -2.987 174.594 177.584 -0.006 0.000 1.054 113 A CA -1.030 50.998 52.037 -0.015 0.000 0.756 113 A CB 1.913 20.911 19.000 -0.004 0.000 1.293 113 A HN 0.519 nan 8.150 nan 0.000 0.395 114 P HA 0.232 nan 4.420 nan 0.000 0.271 114 P C -0.744 176.559 177.300 0.005 0.000 1.220 114 P CA -0.091 63.008 63.100 -0.002 0.000 0.768 114 P CB 0.909 32.608 31.700 -0.003 0.000 0.848 115 L N 4.091 125.319 121.223 0.007 0.000 2.282 115 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 115 L C 0.638 177.514 176.870 0.010 0.000 1.075 115 L CA -0.807 54.040 54.840 0.012 0.000 0.839 115 L CB -0.324 41.744 42.059 0.014 0.000 1.219 115 L HN 0.431 nan 8.230 nan 0.000 0.434 116 A N 3.633 126.459 122.820 0.010 0.000 2.561 116 A HA 0.423 4.743 4.320 -0.000 0.000 0.234 116 A C 1.355 178.945 177.584 0.010 0.000 1.055 116 A CA 0.620 52.662 52.037 0.009 0.000 0.756 116 A CB -0.402 18.603 19.000 0.009 0.000 0.986 116 A HN 1.626 nan 8.150 nan 0.000 0.505 117 G N 1.487 110.292 108.800 0.009 0.000 2.143 117 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.248 117 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.248 117 G C 0.364 175.270 174.900 0.010 0.000 0.991 117 G CA 0.658 45.763 45.100 0.009 0.000 0.689 117 G HN 1.193 nan 8.290 nan 0.000 0.522 118 T N -0.450 114.110 114.554 0.010 0.000 2.949 118 T HA 0.527 4.877 4.350 -0.000 0.000 0.287 118 T C 0.208 174.913 174.700 0.009 0.000 1.034 118 T CA -0.262 61.844 62.100 0.010 0.000 1.018 118 T CB 1.221 70.095 68.868 0.010 0.000 1.135 118 T HN 0.246 nan 8.240 nan 0.000 0.532 119 N N 1.784 120.490 118.700 0.010 0.000 3.034 119 N HA 0.110 4.850 4.740 -0.000 0.000 0.265 119 N C -0.408 175.106 175.510 0.006 0.000 1.166 119 N CA -0.110 52.946 53.050 0.009 0.000 1.081 119 N CB -0.828 37.665 38.487 0.011 0.000 1.378 119 N HN 0.588 nan 8.380 nan 0.000 0.520 120 K N 0.309 120.712 120.400 0.004 0.000 3.071 120 K HA -0.234 4.086 4.320 -0.000 0.000 0.265 120 K C -0.705 175.894 176.600 -0.000 0.000 1.060 120 K CA 0.793 57.081 56.287 0.001 0.000 0.767 120 K CB -1.233 31.267 32.500 -0.001 0.000 1.241 120 K HN 0.670 nan 8.250 nan 0.000 0.486 121 E N 0.451 120.652 120.200 0.002 0.000 2.283 121 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 121 E C 0.574 177.174 176.600 0.001 0.000 1.045 121 E CA -0.380 56.021 56.400 0.002 0.000 0.884 121 E CB 1.272 30.976 29.700 0.007 0.000 1.106 121 E HN 0.330 nan 8.360 nan 0.000 0.408 122 T N -1.600 112.954 114.554 0.000 0.000 2.887 122 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 122 T C -0.077 174.630 174.700 0.010 0.000 1.087 122 T CA -0.852 61.248 62.100 -0.001 0.000 1.009 122 T CB 1.702 70.561 68.868 -0.016 0.000 1.203 122 T HN 0.378 nan 8.240 nan 0.000 0.518 123 T N 0.444 115.007 114.554 0.016 0.000 2.768 123 T HA 0.729 5.079 4.350 -0.000 0.000 0.268 123 T C -0.674 174.034 174.700 0.014 0.000 0.969 123 T CA -0.850 61.276 62.100 0.042 0.000 1.008 123 T CB 0.799 69.708 68.868 0.069 0.000 1.371 123 T HN 0.598 nan 8.240 nan 0.000 0.587 124 I N 0.976 121.580 120.570 0.057 0.000 2.689 124 I HA 0.378 4.548 4.170 -0.000 0.000 0.299 124 I C -0.182 175.941 176.117 0.011 0.000 1.059 124 I CA -0.815 60.438 61.300 -0.078 0.000 1.055 124 I CB 2.054 39.943 38.000 -0.184 0.000 1.243 124 I HN 0.679 nan 8.210 nan 0.000 0.425 125 Q N 2.359 122.090 119.800 -0.116 0.000 2.215 125 Q HA 0.690 5.030 4.340 -0.000 0.000 0.256 125 Q C 0.474 176.449 176.000 -0.042 0.000 0.972 125 Q CA -0.530 55.274 55.803 0.001 0.000 0.889 125 Q CB 2.259 30.985 28.738 -0.020 0.000 1.281 125 Q HN 0.982 nan 8.270 nan 0.000 0.456 126 G N 0.195 109.123 108.800 0.214 0.000 3.272 126 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 126 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 126 G C 0.507 175.645 174.900 0.396 0.000 0.952 126 G CA -0.402 44.858 45.100 0.267 0.000 0.833 126 G HN 0.490 nan 8.290 nan 0.000 0.608 127 L N 1.179 122.626 121.223 0.373 0.000 2.465 127 L HA 0.230 4.570 4.340 -0.000 0.000 0.224 127 L C 0.284 177.239 176.870 0.143 0.000 1.145 127 L CA 0.306 55.271 54.840 0.209 0.000 0.834 127 L CB -0.269 41.854 42.059 0.106 0.000 0.944 127 L HN 0.020 nan 8.230 nan 0.000 0.451 128 D N 1.088 121.562 120.400 0.124 0.000 2.383 128 D HA 0.255 4.895 4.640 -0.000 0.000 0.252 128 D C 1.284 177.625 176.300 0.069 0.000 1.166 128 D CA 1.043 55.089 54.000 0.077 0.000 0.879 128 D CB 1.345 42.179 40.800 0.058 0.000 1.164 128 D HN 0.213 nan 8.370 nan 0.000 0.462 129 G N 1.957 110.788 108.800 0.051 0.000 2.189 129 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 129 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 129 G C 1.114 176.048 174.900 0.056 0.000 0.975 129 G CA 0.577 45.699 45.100 0.037 0.000 0.644 129 G HN 0.510 nan 8.290 nan 0.000 0.537 130 L N 1.282 122.562 121.223 0.096 0.000 2.129 130 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 130 L C 2.728 179.659 176.870 0.101 0.000 1.087 130 L CA 3.100 58.022 54.840 0.137 0.000 0.757 130 L CB -0.653 41.514 42.059 0.182 0.000 0.896 130 L HN 0.307 nan 8.230 nan 0.000 0.434 131 S N -0.511 115.227 115.700 0.063 0.000 2.343 131 S HA -0.205 4.265 4.470 -0.000 0.000 0.219 131 S C 1.757 176.373 174.600 0.027 0.000 1.033 131 S CA 1.550 59.776 58.200 0.042 0.000 1.014 131 S CB -0.318 62.897 63.200 0.025 0.000 0.915 131 S HN 0.504 nan 8.310 nan 0.000 0.435 132 E N 1.104 121.309 120.200 0.009 0.000 2.085 132 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 132 E C 2.276 178.843 176.600 -0.054 0.000 0.994 132 E CA 1.025 57.414 56.400 -0.019 0.000 0.801 132 E CB -0.143 29.543 29.700 -0.022 0.000 0.743 132 E HN 0.381 nan 8.360 nan 0.000 0.453 133 R N -0.321 120.151 120.500 -0.047 0.000 2.092 133 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 133 R C 2.380 178.615 176.300 -0.109 0.000 1.119 133 R CA 1.262 57.267 56.100 -0.159 0.000 0.970 133 R CB -0.669 29.589 30.300 -0.070 0.000 0.864 133 R HN 0.251 nan 8.270 nan 0.000 0.440 134 C N 0.477 119.822 119.300 0.075 0.000 2.422 134 C HA -0.038 4.422 4.460 -0.000 0.000 0.279 134 C C 2.930 177.980 174.990 0.099 0.000 1.305 134 C CA 0.767 59.891 59.018 0.176 0.000 1.757 134 C CB -0.895 26.928 27.740 0.138 0.000 1.962 134 C HN 0.583 nan 8.230 nan 0.000 0.499 135 A N -0.082 122.754 122.820 0.027 0.000 1.969 135 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 135 A C 2.057 179.645 177.584 0.007 0.000 1.169 135 A CA 1.996 54.044 52.037 0.019 0.000 0.635 135 A CB -0.522 18.481 19.000 0.004 0.000 0.810 135 A HN 0.626 nan 8.150 nan 0.000 0.445 136 Q N -1.034 118.731 119.800 -0.059 0.000 2.020 136 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 136 Q C 1.708 177.714 176.000 0.011 0.000 0.974 136 Q CA 1.936 57.693 55.803 -0.077 0.000 0.829 136 Q CB -0.631 27.992 28.738 -0.191 0.000 0.894 136 Q HN 0.614 nan 8.270 nan 0.000 0.433 137 Y N 0.705 121.057 120.300 0.087 0.000 2.193 137 Y HA -0.183 4.367 4.550 -0.000 0.000 0.285 137 Y C 2.204 178.115 175.900 0.018 0.000 1.166 137 Y CA 1.582 59.718 58.100 0.061 0.000 1.181 137 Y CB -0.611 37.877 38.460 0.048 0.000 0.976 137 Y HN 0.180 nan 8.280 nan 0.000 0.520 138 K N 0.965 121.476 120.400 0.186 0.000 2.025 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 138 K C 1.814 178.458 176.600 0.072 0.000 1.049 138 K CA 1.590 57.939 56.287 0.103 0.000 0.933 138 K CB -0.246 32.301 32.500 0.078 0.000 0.714 138 K HN 0.119 nan 8.250 nan 0.000 0.438 139 K N 0.212 120.652 120.400 0.067 0.000 2.360 139 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 139 K C 0.014 176.649 176.600 0.058 0.000 1.046 139 K CA 1.215 57.532 56.287 0.049 0.000 0.945 139 K CB 0.046 32.567 32.500 0.036 0.000 0.750 139 K HN 0.230 nan 8.250 nan 0.000 0.464 140 D N -0.168 120.285 120.400 0.089 0.000 2.561 140 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 140 D C 0.586 176.890 176.300 0.005 0.000 1.198 140 D CA 0.208 54.248 54.000 0.066 0.000 0.826 140 D CB 0.484 41.355 40.800 0.117 0.000 0.992 140 D HN 0.289 nan 8.370 nan 0.000 0.490 141 G N -0.197 108.610 108.800 0.012 0.000 2.136 141 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 141 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 141 G C 0.302 175.180 174.900 -0.036 0.000 0.989 141 G CA 0.008 45.099 45.100 -0.015 0.000 0.682 141 G HN 0.324 nan 8.290 nan 0.000 0.522 142 V N 0.463 120.362 119.914 -0.026 0.000 2.567 142 V HA 0.474 4.594 4.120 -0.000 0.000 0.289 142 V C 0.668 176.751 176.094 -0.019 0.000 1.049 142 V CA 0.040 62.296 62.300 -0.073 0.000 0.969 142 V CB 1.735 33.479 31.823 -0.131 0.000 0.995 142 V HN 0.236 nan 8.190 nan 0.000 0.471 143 D N 2.326 122.719 120.400 -0.012 0.000 2.500 143 D HA 0.219 4.859 4.640 -0.000 0.000 0.217 143 D C -0.261 176.160 176.300 0.203 0.000 1.159 143 D CA 0.500 54.555 54.000 0.091 0.000 0.828 143 D CB 1.013 41.887 40.800 0.123 0.000 1.039 143 D HN 0.504 nan 8.370 nan 0.000 0.512 144 F N -0.976 118.973 119.950 -0.001 0.000 2.686 144 F HA 0.722 5.249 4.527 -0.000 0.000 0.311 144 F C -0.429 175.389 175.800 0.030 0.000 1.128 144 F CA -1.103 56.905 58.000 0.013 0.000 0.946 144 F CB 1.195 40.200 39.000 0.007 0.000 1.336 144 F HN -0.215 nan 8.300 nan 0.000 0.457 145 G N 0.914 109.886 108.800 0.288 0.000 2.730 145 G HA2 0.636 4.596 3.960 -0.000 0.000 0.289 145 G HA3 0.636 4.596 3.960 -0.000 0.000 0.289 145 G C -2.231 172.918 174.900 0.415 0.000 1.341 145 G CA -1.039 44.180 45.100 0.198 0.000 0.932 145 G HN 0.760 nan 8.290 nan 0.000 0.481 146 K N -0.371 120.231 120.400 0.336 0.000 2.527 146 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 146 K C -2.350 174.349 176.600 0.166 0.000 0.937 146 K CA -0.917 55.568 56.287 0.330 0.000 0.826 146 K CB 2.465 35.125 32.500 0.266 0.000 1.359 146 K HN 0.613 nan 8.250 nan 0.000 0.434 147 W N 6.250 127.402 121.300 -0.248 0.000 2.687 147 W HA 0.365 5.025 4.660 -0.000 0.000 0.328 147 W C -1.226 175.128 176.519 -0.275 0.000 1.012 147 W CA -0.531 56.505 57.345 -0.516 0.000 1.262 147 W CB 1.217 29.833 29.460 -1.407 0.000 1.331 147 W HN 0.748 nan 8.180 nan 0.000 0.433 148 R N 4.217 124.579 120.500 -0.230 0.000 2.346 148 R HA 0.693 5.033 4.340 -0.000 0.000 0.311 148 R C -0.804 175.405 176.300 -0.152 0.000 0.983 148 R CA -0.162 55.870 56.100 -0.114 0.000 0.880 148 R CB 1.373 31.614 30.300 -0.098 0.000 1.100 148 R HN 0.396 nan 8.270 nan 0.000 0.453 149 A N 3.817 126.646 122.820 0.015 0.000 2.306 149 A HA 0.515 4.835 4.320 -0.000 0.000 0.314 149 A C -0.881 176.701 177.584 -0.003 0.000 1.164 149 A CA -0.681 51.374 52.037 0.029 0.000 0.822 149 A CB 1.610 20.667 19.000 0.095 0.000 1.130 149 A HN 0.520 nan 8.150 nan 0.000 0.496 150 V N 4.092 123.997 119.914 -0.015 0.000 2.349 150 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 150 V C -0.995 175.095 176.094 -0.008 0.000 1.014 150 V CA -0.397 61.894 62.300 -0.016 0.000 0.826 150 V CB 0.836 32.639 31.823 -0.033 0.000 1.009 150 V HN 0.705 nan 8.190 nan 0.000 0.431 151 L N 5.843 127.063 121.223 -0.005 0.000 2.334 151 L HA 0.745 5.085 4.340 -0.000 0.000 0.276 151 L C 0.152 177.008 176.870 -0.023 0.000 1.014 151 L CA -0.358 54.477 54.840 -0.009 0.000 0.815 151 L CB 1.796 43.852 42.059 -0.006 0.000 1.268 151 L HN 0.781 nan 8.230 nan 0.000 0.428 152 R N 2.484 122.966 120.500 -0.029 0.000 2.867 152 R HA 0.747 5.087 4.340 -0.000 0.000 0.268 152 R C -1.380 174.873 176.300 -0.079 0.000 1.014 152 R CA -0.790 55.282 56.100 -0.047 0.000 0.946 152 R CB 1.699 31.986 30.300 -0.021 0.000 1.208 152 R HN 0.489 nan 8.270 nan 0.000 0.477 153 I N 1.609 122.096 120.570 -0.139 0.000 2.330 153 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 153 I C -0.358 175.719 176.117 -0.066 0.000 1.001 153 I CA -0.410 60.777 61.300 -0.188 0.000 1.193 153 I CB 1.441 39.112 38.000 -0.547 0.000 1.345 153 I HN 0.946 nan 8.210 nan 0.000 0.461 154 A N 4.862 127.679 122.820 -0.005 0.000 2.506 154 A HA 0.350 4.670 4.320 -0.000 0.000 0.305 154 A C -1.324 176.284 177.584 0.039 0.000 1.166 154 A CA -0.647 51.408 52.037 0.029 0.000 0.638 154 A CB 0.849 19.861 19.000 0.021 0.000 1.336 154 A HN 0.542 nan 8.150 nan 0.000 0.493 155 D N 0.793 121.215 120.400 0.036 0.000 2.479 155 D HA 0.244 4.884 4.640 -0.000 0.000 0.257 155 D C 0.340 176.657 176.300 0.027 0.000 1.230 155 D CA 1.590 55.609 54.000 0.032 0.000 0.912 155 D CB -0.259 40.556 40.800 0.026 0.000 1.130 155 D HN 0.519 nan 8.370 nan 0.000 0.515 156 Q N 0.831 120.649 119.800 0.030 0.000 2.489 156 Q HA -0.197 4.143 4.340 -0.000 0.000 0.259 156 Q C -0.881 175.135 176.000 0.027 0.000 0.934 156 Q CA 0.646 56.465 55.803 0.028 0.000 1.131 156 Q CB -2.038 26.713 28.738 0.021 0.000 1.472 156 Q HN 0.513 nan 8.270 nan 0.000 0.560 157 C N 0.586 119.902 119.300 0.027 0.000 2.498 157 C HA 0.633 5.093 4.460 -0.000 0.000 0.316 157 C C -2.172 172.827 174.990 0.015 0.000 1.209 157 C CA -1.425 57.604 59.018 0.017 0.000 1.518 157 C CB 1.550 29.294 27.740 0.006 0.000 2.147 157 C HN 0.128 nan 8.230 nan 0.000 0.483 158 P HA 0.275 nan 4.420 nan 0.000 0.288 158 P C -0.493 176.827 177.300 0.033 0.000 1.267 158 P CA 0.123 63.235 63.100 0.019 0.000 0.815 158 P CB 1.276 32.988 31.700 0.019 0.000 0.989 159 S N 0.936 116.653 115.700 0.027 0.000 2.610 159 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 159 S C 1.338 175.956 174.600 0.031 0.000 1.274 159 S CA -0.309 57.909 58.200 0.030 0.000 1.023 159 S CB 0.335 63.549 63.200 0.023 0.000 0.962 159 S HN 0.341 nan 8.310 nan 0.000 0.523 160 S N 1.365 117.084 115.700 0.032 0.000 2.374 160 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 160 S C 1.710 176.325 174.600 0.025 0.000 1.037 160 S CA 1.419 59.637 58.200 0.029 0.000 1.024 160 S CB -0.879 62.337 63.200 0.028 0.000 0.861 160 S HN 0.693 nan 8.310 nan 0.000 0.456 161 L N 2.059 123.296 121.223 0.023 0.000 1.990 161 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 161 L C 2.466 179.350 176.870 0.023 0.000 1.072 161 L CA 2.111 56.965 54.840 0.022 0.000 0.755 161 L CB -1.174 40.897 42.059 0.020 0.000 0.889 161 L HN 0.271 nan 8.230 nan 0.000 0.432 162 A N -0.629 122.204 122.820 0.022 0.000 1.902 162 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 162 A C 2.280 179.877 177.584 0.022 0.000 1.181 162 A CA 2.076 54.126 52.037 0.022 0.000 0.623 162 A CB -0.873 18.138 19.000 0.018 0.000 0.818 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 I N -0.072 120.511 120.570 0.021 0.000 2.202 163 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 163 I C 2.890 179.016 176.117 0.015 0.000 1.091 163 I CA 1.771 63.081 61.300 0.018 0.000 1.368 163 I CB -0.309 37.703 38.000 0.020 0.000 1.058 163 I HN 0.614 nan 8.210 nan 0.000 0.410 164 Q N 1.267 121.077 119.800 0.018 0.000 2.079 164 Q HA -0.282 4.058 4.340 -0.000 0.000 0.200 164 Q C 2.014 178.025 176.000 0.019 0.000 0.974 164 Q CA 2.006 57.819 55.803 0.017 0.000 0.840 164 Q CB -0.234 28.516 28.738 0.020 0.000 0.898 164 Q HN 0.464 nan 8.270 nan 0.000 0.430 165 E N 1.381 121.596 120.200 0.025 0.000 2.047 165 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 165 E C 1.776 178.396 176.600 0.033 0.000 0.987 165 E CA 1.888 58.306 56.400 0.031 0.000 0.799 165 E CB -0.405 29.316 29.700 0.035 0.000 0.752 165 E HN 0.427 nan 8.360 nan 0.000 0.449 166 N N 0.277 119.001 118.700 0.039 0.000 2.104 166 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 166 N C 1.699 177.219 175.510 0.017 0.000 1.024 166 N CA 1.640 54.725 53.050 0.058 0.000 0.853 166 N CB -0.351 38.169 38.487 0.056 0.000 1.008 166 N HN 0.361 nan 8.380 nan 0.000 0.424 167 A N 1.515 124.328 122.820 -0.011 0.000 1.972 167 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 167 A C 1.940 179.462 177.584 -0.105 0.000 1.169 167 A CA 1.091 53.092 52.037 -0.060 0.000 0.635 167 A CB -0.244 18.725 19.000 -0.051 0.000 0.810 167 A HN 0.292 nan 8.150 nan 0.000 0.446 168 N N 0.290 118.951 118.700 -0.066 0.000 2.354 168 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 168 N C 1.906 177.293 175.510 -0.205 0.000 1.021 168 N CA 1.160 54.142 53.050 -0.112 0.000 0.887 168 N CB -0.372 38.129 38.487 0.023 0.000 0.974 168 N HN 0.469 nan 8.380 nan 0.000 0.437 169 A N 1.969 124.720 122.820 -0.116 0.000 1.858 169 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 169 A C 2.384 179.681 177.584 -0.479 0.000 1.190 169 A CA 0.925 52.860 52.037 -0.169 0.000 0.617 169 A CB -0.917 18.144 19.000 0.102 0.000 0.827 169 A HN 0.162 nan 8.150 nan 0.000 0.443 170 L N -0.771 120.192 121.223 -0.433 0.000 2.013 170 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 170 L C 3.119 179.794 176.870 -0.327 0.000 1.073 170 L CA 1.412 55.989 54.840 -0.439 0.000 0.753 170 L CB -0.518 41.428 42.059 -0.189 0.000 0.890 170 L HN 0.483 nan 8.230 nan 0.000 0.432 171 A N -0.779 121.810 122.820 -0.385 0.000 1.898 171 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 171 A C 2.340 179.576 177.584 -0.580 0.000 1.181 171 A CA 1.151 52.882 52.037 -0.511 0.000 0.620 171 A CB -0.377 18.172 19.000 -0.751 0.000 0.819 171 A HN 0.229 nan 8.150 nan 0.000 0.442 172 R N -1.155 119.010 120.500 -0.559 0.000 2.073 172 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 172 R C 2.076 178.227 176.300 -0.249 0.000 1.134 172 R CA 1.881 57.791 56.100 -0.316 0.000 0.952 172 R CB -1.265 28.916 30.300 -0.199 0.000 0.850 172 R HN 0.808 nan 8.270 nan 0.000 0.433 173 Y N 0.763 120.752 120.300 -0.518 0.000 2.128 173 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 173 Y C 2.137 177.876 175.900 -0.267 0.000 1.154 173 Y CA 1.581 59.386 58.100 -0.492 0.000 1.149 173 Y CB -0.622 37.233 38.460 -1.008 0.000 0.976 173 Y HN 0.041 nan 8.280 nan 0.000 0.505 174 A N 0.039 122.425 122.820 -0.722 0.000 1.865 174 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 174 A C 2.544 179.914 177.584 -0.356 0.000 1.191 174 A CA 2.329 53.964 52.037 -0.671 0.000 0.623 174 A CB -1.683 17.112 19.000 -0.341 0.000 0.826 174 A HN 0.592 nan 8.150 nan 0.000 0.444 175 S N -0.577 114.991 115.700 -0.219 0.000 2.372 175 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 175 S C 1.885 176.433 174.600 -0.086 0.000 1.044 175 S CA 1.806 59.956 58.200 -0.084 0.000 1.050 175 S CB -0.552 62.652 63.200 0.005 0.000 0.901 175 S HN 0.450 nan 8.310 nan 0.000 0.447 176 I N 0.805 121.306 120.570 -0.115 0.000 2.142 176 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 176 I C 2.629 178.701 176.117 -0.075 0.000 1.078 176 I CA 1.167 62.427 61.300 -0.066 0.000 1.343 176 I CB -0.499 37.482 38.000 -0.032 0.000 1.046 176 I HN 0.419 nan 8.210 nan 0.000 0.405 177 C N 0.214 119.418 119.300 -0.160 0.000 2.349 177 C HA -0.273 4.187 4.460 -0.000 0.000 0.274 177 C C 2.788 177.740 174.990 -0.063 0.000 1.178 177 C CA 1.153 60.103 59.018 -0.113 0.000 1.769 177 C CB -1.401 26.197 27.740 -0.237 0.000 2.047 177 C HN 0.528 nan 8.230 nan 0.000 0.448 178 Q N -0.230 119.521 119.800 -0.081 0.000 2.181 178 Q HA -0.225 4.115 4.340 -0.000 0.000 0.205 178 Q C 2.341 178.323 176.000 -0.030 0.000 0.980 178 Q CA 1.239 57.019 55.803 -0.038 0.000 0.862 178 Q CB -0.285 28.438 28.738 -0.025 0.000 0.905 178 Q HN 0.699 nan 8.270 nan 0.000 0.429 179 Q N 0.151 119.935 119.800 -0.027 0.000 2.291 179 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 179 Q C 0.780 176.776 176.000 -0.008 0.000 0.970 179 Q CA 0.805 56.599 55.803 -0.016 0.000 0.876 179 Q CB 0.033 28.767 28.738 -0.007 0.000 0.935 179 Q HN 0.399 nan 8.270 nan 0.000 0.455 180 N N -0.524 118.177 118.700 0.001 0.000 2.320 180 N HA 0.108 4.848 4.740 -0.000 0.000 0.237 180 N C 0.493 176.015 175.510 0.019 0.000 1.129 180 N CA 0.617 53.677 53.050 0.015 0.000 0.854 180 N CB 1.142 39.650 38.487 0.035 0.000 1.083 180 N HN 0.301 nan 8.380 nan 0.000 0.504 181 G N 0.795 109.599 108.800 0.007 0.000 2.168 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 181 G C 0.060 174.982 174.900 0.036 0.000 0.977 181 G CA 0.186 45.295 45.100 0.015 0.000 0.659 181 G HN 0.311 nan 8.290 nan 0.000 0.533 182 L N 0.349 121.597 121.223 0.041 0.000 2.334 182 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 182 L C 0.769 177.676 176.870 0.062 0.000 1.075 182 L CA -1.125 53.755 54.840 0.066 0.000 0.804 182 L CB 1.725 43.829 42.059 0.076 0.000 1.174 182 L HN -0.101 nan 8.230 nan 0.000 0.438 183 V N 4.588 124.573 119.914 0.118 0.000 2.408 183 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 183 V C -1.916 174.255 176.094 0.128 0.000 1.047 183 V CA -1.343 61.019 62.300 0.102 0.000 0.937 183 V CB 1.157 33.034 31.823 0.090 0.000 0.999 183 V HN 0.583 nan 8.190 nan 0.000 0.472 184 P HA 0.292 nan 4.420 nan 0.000 0.281 184 P C -0.364 177.009 177.300 0.122 0.000 1.286 184 P CA -0.067 63.019 63.100 -0.024 0.000 0.772 184 P CB 0.597 32.118 31.700 -0.298 0.000 0.862 185 I N 4.120 124.864 120.570 0.290 0.000 2.396 185 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 185 I C 0.476 176.759 176.117 0.275 0.000 1.056 185 I CA -0.634 60.790 61.300 0.206 0.000 1.365 185 I CB 1.078 39.210 38.000 0.221 0.000 1.407 185 I HN 0.020 nan 8.210 nan 0.000 0.509 186 V N 7.218 127.227 119.914 0.158 0.000 2.408 186 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 186 V C 0.394 176.537 176.094 0.083 0.000 1.047 186 V CA -0.208 62.178 62.300 0.143 0.000 0.937 186 V CB 0.976 32.800 31.823 0.003 0.000 0.999 186 V HN 0.721 nan 8.190 nan 0.000 0.472 187 E N 8.330 128.591 120.200 0.102 0.000 2.593 187 E HA 0.332 4.682 4.350 -0.000 0.000 0.232 187 E C -2.630 174.002 176.600 0.053 0.000 1.026 187 E CA -1.890 54.545 56.400 0.059 0.000 0.772 187 E CB 1.895 31.633 29.700 0.062 0.000 1.310 187 E HN 0.454 nan 8.360 nan 0.000 0.413 188 P HA 0.142 nan 4.420 nan 0.000 0.232 188 P C -0.596 176.717 177.300 0.022 0.000 1.814 188 P CA -0.216 62.898 63.100 0.024 0.000 1.085 188 P CB 0.071 31.769 31.700 -0.004 0.000 1.901 189 E N 2.227 122.442 120.200 0.024 0.000 2.299 189 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 189 E C -0.569 176.041 176.600 0.016 0.000 1.043 189 E CA -0.402 56.014 56.400 0.026 0.000 0.895 189 E CB 0.611 30.324 29.700 0.023 0.000 1.011 189 E HN 0.083 nan 8.360 nan 0.000 0.432 190 V N 7.417 127.343 119.914 0.019 0.000 2.299 190 V HA 0.051 4.171 4.120 -0.000 0.000 0.255 190 V C 0.356 176.454 176.094 0.007 0.000 1.100 190 V CA -0.621 61.677 62.300 -0.002 0.000 0.938 190 V CB 0.014 31.826 31.823 -0.019 0.000 1.139 190 V HN 0.715 nan 8.190 nan 0.000 0.490 191 I N 8.582 129.158 120.570 0.010 0.000 3.087 191 I HA -0.030 4.140 4.170 -0.000 0.000 0.318 191 I C -0.387 175.775 176.117 0.074 0.000 1.209 191 I CA -1.065 60.256 61.300 0.035 0.000 1.460 191 I CB 0.291 38.303 38.000 0.020 0.000 1.306 191 I HN 0.441 nan 8.210 nan 0.000 0.560 192 P HA 0.004 nan 4.420 nan 0.000 0.245 192 P C -0.180 177.278 177.300 0.264 0.000 1.206 192 P CA -0.019 63.205 63.100 0.207 0.000 0.781 192 P CB 0.167 31.960 31.700 0.156 0.000 0.994 193 D N 1.064 121.579 120.400 0.191 0.000 2.506 193 D HA 0.342 4.982 4.640 -0.000 0.000 0.234 193 D C 1.409 177.836 176.300 0.212 0.000 1.143 193 D CA 1.742 55.832 54.000 0.150 0.000 0.871 193 D CB -0.085 40.758 40.800 0.071 0.000 1.190 193 D HN 0.274 nan 8.370 nan 0.000 0.459 194 G N 1.577 110.460 108.800 0.139 0.000 2.434 194 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.671 194 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.671 194 G C 0.020 174.919 174.900 -0.003 0.000 1.280 194 G CA -0.456 44.727 45.100 0.139 0.000 0.975 194 G HN 0.406 nan 8.290 nan 0.000 0.510 195 D N -0.077 120.346 120.400 0.038 0.000 2.354 195 D HA 0.084 4.724 4.640 -0.000 0.000 0.209 195 D C 1.474 177.737 176.300 -0.061 0.000 1.015 195 D CA 0.722 54.713 54.000 -0.016 0.000 0.867 195 D CB -0.202 40.636 40.800 0.062 0.000 0.933 195 D HN 0.631 nan 8.370 nan 0.000 0.520 196 H N 0.379 119.474 119.070 0.042 0.000 2.983 196 H HA 0.088 4.644 4.556 -0.000 0.000 0.361 196 H C 0.096 175.466 175.328 0.070 0.000 1.145 196 H CA 0.159 56.249 56.048 0.071 0.000 1.404 196 H CB 0.303 30.003 29.762 -0.103 0.000 1.356 196 H HN 0.030 nan 8.280 nan 0.000 0.612 197 D N 1.001 121.510 120.400 0.182 0.000 2.529 197 D HA 0.058 4.698 4.640 -0.000 0.000 0.273 197 D C 1.458 177.821 176.300 0.105 0.000 1.197 197 D CA -0.825 53.248 54.000 0.123 0.000 1.070 197 D CB 0.744 41.668 40.800 0.207 0.000 1.134 197 D HN 0.439 nan 8.370 nan 0.000 0.590 198 L N -0.210 120.957 121.223 -0.093 0.000 1.970 198 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 198 L C 2.131 179.012 176.870 0.019 0.000 1.071 198 L CA 1.994 56.716 54.840 -0.197 0.000 0.751 198 L CB -0.868 40.805 42.059 -0.643 0.000 0.889 198 L HN 0.622 nan 8.230 nan 0.000 0.432 199 E N -1.436 118.814 120.200 0.084 0.000 2.147 199 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 199 E C 2.186 178.920 176.600 0.222 0.000 1.005 199 E CA 1.608 58.093 56.400 0.141 0.000 0.810 199 E CB -0.166 29.614 29.700 0.134 0.000 0.736 199 E HN 0.658 nan 8.360 nan 0.000 0.460 200 H N 0.147 119.277 119.070 0.101 0.000 2.333 200 H HA -0.086 4.470 4.556 -0.000 0.000 0.302 200 H C 2.312 177.700 175.328 0.101 0.000 1.075 200 H CA 1.512 57.614 56.048 0.091 0.000 1.348 200 H CB -0.897 28.917 29.762 0.087 0.000 1.393 200 H HN 0.267 nan 8.280 nan 0.000 0.509 201 C N 0.847 120.229 119.300 0.137 0.000 2.413 201 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 201 C C 2.800 177.840 174.990 0.082 0.000 1.248 201 C CA 1.774 60.807 59.018 0.025 0.000 1.742 201 C CB -1.161 26.623 27.740 0.073 0.000 2.017 201 C HN 0.745 nan 8.230 nan 0.000 0.481 202 Q N -1.388 118.482 119.800 0.117 0.000 2.077 202 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 202 Q C 2.100 178.182 176.000 0.138 0.000 0.989 202 Q CA 2.469 58.339 55.803 0.112 0.000 0.853 202 Q CB -0.565 28.239 28.738 0.110 0.000 0.907 202 Q HN 0.892 nan 8.270 nan 0.000 0.418 203 Y N -0.179 120.171 120.300 0.084 0.000 2.163 203 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 203 Y C 2.044 177.987 175.900 0.073 0.000 1.136 203 Y CA 1.572 59.724 58.100 0.086 0.000 1.147 203 Y CB -0.096 38.430 38.460 0.111 0.000 0.987 203 Y HN -0.040 nan 8.280 nan 0.000 0.509 204 V N -0.374 119.749 119.914 0.348 0.000 2.427 204 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 204 V C 2.210 178.340 176.094 0.059 0.000 1.051 204 V CA 2.404 64.813 62.300 0.182 0.000 1.048 204 V CB -0.876 30.986 31.823 0.064 0.000 0.666 204 V HN 0.497 nan 8.190 nan 0.000 0.456 205 T N -0.301 114.282 114.554 0.048 0.000 2.833 205 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 205 T C 1.695 176.404 174.700 0.013 0.000 1.054 205 T CA 1.478 63.596 62.100 0.030 0.000 1.135 205 T CB -0.191 68.703 68.868 0.045 0.000 0.869 205 T HN 0.630 nan 8.240 nan 0.000 0.466 206 E N 0.861 121.049 120.200 -0.020 0.000 2.216 206 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 206 E C 2.201 178.760 176.600 -0.069 0.000 0.988 206 E CA 0.671 57.041 56.400 -0.050 0.000 0.834 206 E CB -0.037 29.604 29.700 -0.099 0.000 0.772 206 E HN 0.550 nan 8.360 nan 0.000 0.479 207 K N 1.072 121.415 120.400 -0.094 0.000 2.103 207 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 207 K C 1.949 178.542 176.600 -0.012 0.000 1.052 207 K CA 0.935 57.181 56.287 -0.067 0.000 0.945 207 K CB -0.023 32.431 32.500 -0.077 0.000 0.722 207 K HN -0.088 nan 8.250 nan 0.000 0.443 208 V N 2.133 122.048 119.914 0.002 0.000 2.358 208 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 208 V C 2.373 178.477 176.094 0.017 0.000 1.047 208 V CA 1.549 63.855 62.300 0.010 0.000 1.035 208 V CB -0.431 31.399 31.823 0.011 0.000 0.658 208 V HN 0.308 nan 8.190 nan 0.000 0.452 209 L N 0.285 121.532 121.223 0.040 0.000 2.131 209 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 209 L C 2.673 179.633 176.870 0.151 0.000 1.092 209 L CA 1.472 56.377 54.840 0.109 0.000 0.759 209 L CB -0.832 41.301 42.059 0.123 0.000 0.903 209 L HN 0.350 nan 8.230 nan 0.000 0.435 210 A N 0.021 122.886 122.820 0.075 0.000 1.969 210 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 210 A C 2.526 180.149 177.584 0.064 0.000 1.169 210 A CA 1.484 53.564 52.037 0.072 0.000 0.635 210 A CB -0.460 18.549 19.000 0.014 0.000 0.810 210 A HN 0.383 nan 8.150 nan 0.000 0.445 211 A N -0.470 122.369 122.820 0.031 0.000 1.854 211 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 211 A C 2.180 179.751 177.584 -0.022 0.000 1.192 211 A CA 1.526 53.568 52.037 0.009 0.000 0.611 211 A CB -1.037 17.962 19.000 -0.001 0.000 0.832 211 A HN 0.343 nan 8.150 nan 0.000 0.442 212 V N -1.042 118.833 119.914 -0.066 0.000 2.278 212 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 212 V C 2.430 178.348 176.094 -0.294 0.000 1.062 212 V CA 2.341 64.516 62.300 -0.209 0.000 1.038 212 V CB -1.147 30.506 31.823 -0.283 0.000 0.646 212 V HN 0.675 nan 8.190 nan 0.000 0.447 213 Y N 0.145 120.431 120.300 -0.024 0.000 2.352 213 Y HA -0.173 4.377 4.550 -0.000 0.000 0.292 213 Y C 2.397 178.290 175.900 -0.012 0.000 1.136 213 Y CA 1.682 59.769 58.100 -0.021 0.000 1.227 213 Y CB -0.354 38.092 38.460 -0.023 0.000 0.991 213 Y HN 0.186 nan 8.280 nan 0.000 0.545 214 K N 0.872 121.323 120.400 0.084 0.000 2.097 214 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 214 K C 2.097 178.717 176.600 0.033 0.000 1.050 214 K CA 1.361 57.682 56.287 0.056 0.000 0.938 214 K CB -0.537 31.986 32.500 0.039 0.000 0.718 214 K HN 0.152 nan 8.250 nan 0.000 0.442 215 A N 0.375 123.204 122.820 0.014 0.000 1.898 215 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 215 A C 1.951 179.574 177.584 0.064 0.000 1.181 215 A CA 1.315 53.382 52.037 0.051 0.000 0.620 215 A CB -0.620 18.375 19.000 -0.009 0.000 0.819 215 A HN 0.268 nan 8.150 nan 0.000 0.442 216 L N 0.327 121.522 121.223 -0.047 0.000 2.127 216 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 216 L C 2.129 179.019 176.870 0.033 0.000 1.089 216 L CA 2.134 56.952 54.840 -0.038 0.000 0.757 216 L CB -1.259 40.753 42.059 -0.078 0.000 0.899 216 L HN 0.637 nan 8.230 nan 0.000 0.434 217 N N -0.813 117.911 118.700 0.039 0.000 2.106 217 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 217 N C 1.470 176.937 175.510 -0.072 0.000 1.029 217 N CA 1.136 54.200 53.050 0.023 0.000 0.848 217 N CB 0.078 38.590 38.487 0.041 0.000 1.007 217 N HN 0.213 nan 8.380 nan 0.000 0.423 218 D N -0.523 119.830 120.400 -0.080 0.000 2.178 218 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 218 D C 0.949 176.952 176.300 -0.495 0.000 0.980 218 D CA 1.056 54.916 54.000 -0.234 0.000 0.842 218 D CB -0.287 40.435 40.800 -0.129 0.000 0.948 218 D HN 0.529 nan 8.370 nan 0.000 0.472 219 H N -0.911 117.987 119.070 -0.287 0.000 2.533 219 H HA 0.069 4.625 4.556 -0.000 0.000 0.271 219 H C -0.046 175.198 175.328 -0.141 0.000 1.000 219 H CA 0.275 56.181 56.048 -0.238 0.000 1.149 219 H CB 0.085 29.786 29.762 -0.101 0.000 1.375 219 H HN 0.382 nan 8.280 nan 0.000 0.582 220 H N -1.682 117.452 119.070 0.107 0.000 2.903 220 H HA -0.123 4.433 4.556 -0.000 0.000 0.285 220 H C -0.104 175.281 175.328 0.096 0.000 1.231 220 H CA 0.092 56.191 56.048 0.086 0.000 1.135 220 H CB -1.921 27.883 29.762 0.070 0.000 1.328 220 H HN 0.025 nan 8.280 nan 0.000 0.388 221 V N 0.455 120.469 119.914 0.167 0.000 2.775 221 V HA -0.034 4.086 4.120 -0.000 0.000 0.299 221 V C 0.579 176.783 176.094 0.184 0.000 1.062 221 V CA -0.016 62.366 62.300 0.136 0.000 1.063 221 V CB 0.510 32.364 31.823 0.052 0.000 0.994 221 V HN 0.347 nan 8.190 nan 0.000 0.483 222 Y N 4.512 124.835 120.300 0.038 0.000 2.650 222 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 222 Y C 0.965 176.885 175.900 0.035 0.000 1.078 222 Y CA -0.274 57.848 58.100 0.036 0.000 1.356 222 Y CB 0.157 38.630 38.460 0.022 0.000 1.204 222 Y HN 0.617 nan 8.280 nan 0.000 0.508 223 L N 2.873 124.013 121.223 -0.139 0.000 2.043 223 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 223 L C 1.633 178.359 176.870 -0.240 0.000 1.075 223 L CA 1.760 56.534 54.840 -0.110 0.000 0.752 223 L CB -0.173 41.854 42.059 -0.053 0.000 0.891 223 L HN 0.577 nan 8.230 nan 0.000 0.432 224 E N -0.186 119.653 120.200 -0.600 0.000 2.401 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 224 E C 1.362 177.853 176.600 -0.182 0.000 1.023 224 E CA 0.899 57.011 56.400 -0.481 0.000 0.859 224 E CB -0.137 29.133 29.700 -0.717 0.000 0.780 224 E HN 0.442 nan 8.360 nan 0.000 0.523 225 G N 0.021 108.836 108.800 0.025 0.000 4.486 225 G HA2 0.228 4.188 3.960 -0.000 0.000 0.306 225 G HA3 0.228 4.188 3.960 -0.000 0.000 0.306 225 G C -0.267 174.698 174.900 0.108 0.000 1.331 225 G CA -0.251 44.990 45.100 0.236 0.000 1.113 225 G HN -0.029 nan 8.290 nan 0.000 0.594 226 T N -0.306 114.268 114.554 0.033 0.000 2.804 226 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 226 T C -0.953 173.738 174.700 -0.015 0.000 1.099 226 T CA -0.361 61.748 62.100 0.016 0.000 1.011 226 T CB 1.942 70.826 68.868 0.027 0.000 1.291 226 T HN 0.043 nan 8.240 nan 0.000 0.523 227 L N 0.769 121.978 121.223 -0.023 0.000 2.502 227 L HA 0.780 5.120 4.340 -0.000 0.000 0.253 227 L C -1.785 175.052 176.870 -0.055 0.000 1.070 227 L CA -1.088 53.709 54.840 -0.071 0.000 0.871 227 L CB 2.389 44.365 42.059 -0.137 0.000 1.487 227 L HN 0.470 nan 8.230 nan 0.000 0.408 228 L N 1.447 122.599 121.223 -0.118 0.000 2.422 228 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 228 L C -1.123 175.638 176.870 -0.182 0.000 0.984 228 L CA -0.167 54.609 54.840 -0.107 0.000 0.819 228 L CB 1.804 43.805 42.059 -0.095 0.000 1.330 228 L HN 0.533 nan 8.230 nan 0.000 0.410 229 K N 5.822 126.154 120.400 -0.113 0.000 2.752 229 K HA 0.556 4.876 4.320 -0.000 0.000 0.199 229 K C -2.846 173.722 176.600 -0.053 0.000 1.069 229 K CA -1.384 54.839 56.287 -0.108 0.000 1.033 229 K CB 1.152 33.643 32.500 -0.014 0.000 1.229 229 K HN 0.383 nan 8.250 nan 0.000 0.572 230 P HA 0.208 nan 4.420 nan 0.000 0.283 230 P C -1.192 176.185 177.300 0.128 0.000 1.278 230 P CA -0.640 62.461 63.100 0.002 0.000 0.834 230 P CB 0.723 32.402 31.700 -0.034 0.000 1.150 231 N N -0.223 118.556 118.700 0.131 0.000 2.483 231 N HA 0.334 5.074 4.740 -0.000 0.000 0.269 231 N C 0.071 175.723 175.510 0.236 0.000 1.209 231 N CA -0.544 52.606 53.050 0.166 0.000 0.969 231 N CB 0.182 38.727 38.487 0.097 0.000 1.173 231 N HN 0.312 nan 8.380 nan 0.000 0.475 232 M N 0.662 120.376 119.600 0.190 0.000 2.288 232 M HA 0.233 4.713 4.480 -0.000 0.000 0.334 232 M C -0.718 175.606 176.300 0.039 0.000 1.150 232 M CA -1.019 54.331 55.300 0.083 0.000 1.118 232 M CB 1.363 33.912 32.600 -0.085 0.000 1.501 232 M HN 0.326 nan 8.290 nan 0.000 0.462 233 V N 2.426 122.349 119.914 0.015 0.000 2.470 233 V HA 0.324 4.444 4.120 -0.000 0.000 0.276 233 V C 0.387 176.447 176.094 -0.057 0.000 1.040 233 V CA -0.022 62.280 62.300 0.004 0.000 1.008 233 V CB 0.263 32.098 31.823 0.020 0.000 0.990 233 V HN 1.003 nan 8.190 nan 0.000 0.477 234 T N 2.372 116.886 114.554 -0.065 0.000 2.787 234 T HA 0.816 5.166 4.350 -0.000 0.000 0.297 234 T C -0.324 174.287 174.700 -0.149 0.000 1.221 234 T CA -0.288 61.722 62.100 -0.151 0.000 1.006 234 T CB 1.851 70.646 68.868 -0.121 0.000 1.328 234 T HN 0.916 nan 8.240 nan 0.000 0.509 235 A N 0.334 122.988 122.820 -0.277 0.000 2.332 235 A HA 0.752 5.072 4.320 -0.000 0.000 0.258 235 A C 1.015 178.404 177.584 -0.325 0.000 1.087 235 A CA -0.103 51.782 52.037 -0.252 0.000 0.802 235 A CB -0.468 18.402 19.000 -0.217 0.000 1.042 235 A HN 1.428 nan 8.150 nan 0.000 0.489 236 G N -1.091 107.238 108.800 -0.786 0.000 2.636 236 G HA2 0.252 4.212 3.960 -0.000 0.000 0.246 236 G HA3 0.252 4.212 3.960 -0.000 0.000 0.246 236 G C 0.814 175.515 174.900 -0.332 0.000 1.216 236 G CA -0.068 44.510 45.100 -0.871 0.000 0.854 236 G HN 0.866 nan 8.290 nan 0.000 0.572 237 H N 1.071 120.041 119.070 -0.166 0.000 2.387 237 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 237 H C 2.581 177.868 175.328 -0.069 0.000 1.099 237 H CA 1.783 57.783 56.048 -0.079 0.000 1.315 237 H CB 0.103 29.841 29.762 -0.040 0.000 1.380 237 H HN 0.457 nan 8.280 nan 0.000 0.513 238 A N -0.049 122.803 122.820 0.053 0.000 2.238 238 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 238 A C 1.266 178.844 177.584 -0.010 0.000 1.179 238 A CA -0.076 51.982 52.037 0.035 0.000 0.827 238 A CB -0.496 18.523 19.000 0.033 0.000 0.856 238 A HN 0.407 nan 8.150 nan 0.000 0.488 239 C N 1.705 120.965 119.300 -0.066 0.000 2.642 239 C HA 0.289 4.749 4.460 -0.000 0.000 0.420 239 C C 2.172 177.163 174.990 0.002 0.000 1.349 239 C CA 0.938 59.933 59.018 -0.037 0.000 1.821 239 C CB -0.252 27.456 27.740 -0.054 0.000 2.637 239 C HN 0.643 nan 8.230 nan 0.000 0.605 240 T N 1.911 116.474 114.554 0.015 0.000 3.065 240 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 240 T C 0.486 175.184 174.700 -0.004 0.000 1.099 240 T CA 0.221 62.325 62.100 0.006 0.000 1.063 240 T CB -0.100 68.768 68.868 0.001 0.000 0.948 240 T HN 0.791 nan 8.240 nan 0.000 0.506 241 K N 1.851 122.258 120.400 0.010 0.000 2.237 241 K HA 0.374 4.694 4.320 -0.000 0.000 0.270 241 K C -0.022 176.507 176.600 -0.119 0.000 1.015 241 K CA -0.477 55.748 56.287 -0.103 0.000 0.949 241 K CB 0.610 32.986 32.500 -0.207 0.000 0.976 241 K HN 0.077 nan 8.250 nan 0.000 0.472 242 K N 2.176 122.423 120.400 -0.255 0.000 2.156 242 K HA 0.387 4.707 4.320 -0.000 0.000 0.250 242 K C -0.769 175.602 176.600 -0.381 0.000 0.955 242 K CA -0.639 55.565 56.287 -0.139 0.000 0.855 242 K CB 1.112 33.564 32.500 -0.080 0.000 1.101 242 K HN 0.436 nan 8.250 nan 0.000 0.434 243 Y N -0.975 119.316 120.300 -0.016 0.000 2.634 243 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 243 Y C 0.559 176.457 175.900 -0.004 0.000 1.058 243 Y CA -0.780 57.315 58.100 -0.007 0.000 1.081 243 Y CB 2.184 40.639 38.460 -0.008 0.000 1.295 243 Y HN 0.461 nan 8.280 nan 0.000 0.487 244 T N 1.361 116.015 114.554 0.167 0.000 2.945 244 T HA 0.311 4.661 4.350 -0.000 0.000 0.286 244 T C -2.020 172.736 174.700 0.093 0.000 1.025 244 T CA -2.417 59.743 62.100 0.099 0.000 1.039 244 T CB 1.219 70.132 68.868 0.075 0.000 1.068 244 T HN 0.294 nan 8.240 nan 0.000 0.497 245 P HA -0.119 nan 4.420 nan 0.000 0.215 245 P C 1.051 178.375 177.300 0.041 0.000 1.163 245 P CA 1.346 64.473 63.100 0.046 0.000 0.894 245 P CB 0.187 31.923 31.700 0.061 0.000 0.791 246 E N -0.657 119.576 120.200 0.055 0.000 2.118 246 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 246 E C 2.171 178.802 176.600 0.051 0.000 0.992 246 E CA 1.260 57.689 56.400 0.048 0.000 0.804 246 E CB -0.764 28.966 29.700 0.049 0.000 0.741 246 E HN 0.389 nan 8.360 nan 0.000 0.458 247 Q N -0.097 119.749 119.800 0.076 0.000 2.002 247 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 247 Q C 2.285 178.313 176.000 0.048 0.000 0.988 247 Q CA 1.746 57.609 55.803 0.100 0.000 0.843 247 Q CB -0.266 28.594 28.738 0.205 0.000 0.908 247 Q HN 0.165 nan 8.270 nan 0.000 0.420 248 V N 1.043 120.969 119.914 0.020 0.000 2.324 248 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 248 V C 2.235 178.307 176.094 -0.037 0.000 1.060 248 V CA 1.909 64.184 62.300 -0.042 0.000 1.042 248 V CB -1.089 30.701 31.823 -0.056 0.000 0.650 248 V HN 0.464 nan 8.190 nan 0.000 0.450 249 A N -0.800 122.009 122.820 -0.019 0.000 1.902 249 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 249 A C 2.158 179.750 177.584 0.013 0.000 1.181 249 A CA 2.382 54.406 52.037 -0.021 0.000 0.623 249 A CB -0.562 18.438 19.000 0.000 0.000 0.818 249 A HN 0.452 nan 8.150 nan 0.000 0.443 250 M N 0.411 120.027 119.600 0.027 0.000 2.117 250 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 250 M C 2.156 178.489 176.300 0.055 0.000 1.065 250 M CA 1.557 56.880 55.300 0.039 0.000 1.114 250 M CB -1.048 31.578 32.600 0.043 0.000 1.361 250 M HN 0.394 nan 8.290 nan 0.000 0.408 251 A N -1.526 121.320 122.820 0.042 0.000 1.933 251 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 251 A C 2.201 179.825 177.584 0.067 0.000 1.175 251 A CA 2.293 54.359 52.037 0.048 0.000 0.628 251 A CB -1.233 17.772 19.000 0.008 0.000 0.814 251 A HN 0.562 nan 8.150 nan 0.000 0.444 252 T N -0.765 113.820 114.554 0.051 0.000 2.851 252 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 252 T C 1.862 176.657 174.700 0.158 0.000 1.043 252 T CA 1.423 63.575 62.100 0.086 0.000 1.140 252 T CB -0.257 68.613 68.868 0.004 0.000 0.872 252 T HN 0.143 nan 8.240 nan 0.000 0.446 253 V N 1.632 121.638 119.914 0.153 0.000 2.548 253 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 253 V C 2.755 179.012 176.094 0.271 0.000 1.055 253 V CA 1.657 64.099 62.300 0.236 0.000 1.065 253 V CB -1.105 30.820 31.823 0.171 0.000 0.681 253 V HN 0.499 nan 8.190 nan 0.000 0.462 254 T N 0.751 115.430 114.554 0.208 0.000 2.652 254 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 254 T C 2.120 177.039 174.700 0.366 0.000 1.039 254 T CA 1.923 64.226 62.100 0.339 0.000 1.153 254 T CB -0.466 68.519 68.868 0.196 0.000 0.863 254 T HN 0.576 nan 8.240 nan 0.000 0.428 255 A N 1.089 124.030 122.820 0.202 0.000 1.883 255 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 255 A C 2.296 179.959 177.584 0.131 0.000 1.186 255 A CA 1.504 53.620 52.037 0.131 0.000 0.624 255 A CB -0.876 18.183 19.000 0.099 0.000 0.822 255 A HN 0.503 nan 8.150 nan 0.000 0.444 256 L N -0.471 120.857 121.223 0.174 0.000 2.109 256 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 256 L C 2.629 179.670 176.870 0.284 0.000 1.086 256 L CA 1.340 56.236 54.840 0.093 0.000 0.760 256 L CB -0.908 41.092 42.059 -0.099 0.000 0.910 256 L HN 0.727 nan 8.230 nan 0.000 0.437 257 H N 1.632 120.884 119.070 0.303 0.000 2.518 257 H HA -0.081 4.475 4.556 -0.000 0.000 0.289 257 H C 1.455 176.887 175.328 0.173 0.000 1.051 257 H CA 1.028 57.279 56.048 0.338 0.000 1.280 257 H CB -0.129 29.768 29.762 0.225 0.000 1.380 257 H HN 0.443 nan 8.280 nan 0.000 0.566 258 R N 0.872 121.294 120.500 -0.131 0.000 2.334 258 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 258 R C 0.878 177.124 176.300 -0.090 0.000 0.905 258 R CA 0.850 56.812 56.100 -0.229 0.000 1.064 258 R CB 0.096 30.257 30.300 -0.231 0.000 1.046 258 R HN 0.469 nan 8.270 nan 0.000 0.508 259 T N -3.551 110.981 114.554 -0.037 0.000 3.010 259 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 259 T C 0.484 175.091 174.700 -0.155 0.000 0.939 259 T CA -0.199 61.870 62.100 -0.050 0.000 0.910 259 T CB 0.274 69.140 68.868 -0.003 0.000 1.226 259 T HN -0.080 nan 8.240 nan 0.000 0.508 260 V N 4.547 124.341 119.914 -0.200 0.000 2.364 260 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 260 V C -2.424 173.551 176.094 -0.199 0.000 1.036 260 V CA -2.132 59.848 62.300 -0.534 0.000 0.880 260 V CB 0.729 32.220 31.823 -0.553 0.000 0.991 260 V HN 0.236 nan 8.190 nan 0.000 0.460 261 P HA 0.034 nan 4.420 nan 0.000 0.267 261 P C 0.615 177.994 177.300 0.131 0.000 1.201 261 P CA 0.077 63.119 63.100 -0.097 0.000 0.775 261 P CB 0.701 32.314 31.700 -0.145 0.000 0.854 262 A N 2.269 125.138 122.820 0.081 0.000 2.206 262 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 262 A C 1.977 179.590 177.584 0.049 0.000 1.158 262 A CA 1.373 53.429 52.037 0.032 0.000 0.761 262 A CB -1.172 17.771 19.000 -0.095 0.000 0.801 262 A HN 0.548 nan 8.150 nan 0.000 0.473 263 A N -0.472 122.358 122.820 0.018 0.000 2.014 263 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 263 A C 1.017 178.596 177.584 -0.008 0.000 1.163 263 A CA 0.493 52.511 52.037 -0.031 0.000 0.652 263 A CB -0.446 18.502 19.000 -0.086 0.000 0.808 263 A HN 0.249 nan 8.150 nan 0.000 0.449 264 V N 2.342 122.288 119.914 0.053 0.000 2.529 264 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 264 V C -0.857 175.300 176.094 0.106 0.000 1.028 264 V CA -0.460 61.860 62.300 0.034 0.000 1.074 264 V CB 1.171 32.973 31.823 -0.036 0.000 0.958 264 V HN 0.398 nan 8.190 nan 0.000 0.481 265 P HA 0.095 nan 4.420 nan 0.000 0.227 265 P C 0.527 177.868 177.300 0.069 0.000 1.161 265 P CA 0.843 63.976 63.100 0.054 0.000 0.788 265 P CB 0.633 32.331 31.700 -0.003 0.000 0.822 266 G N 0.276 109.078 108.800 0.003 0.000 2.733 266 G HA2 0.553 4.513 3.960 -0.000 0.000 0.297 266 G HA3 0.553 4.513 3.960 -0.000 0.000 0.297 266 G C -1.856 172.938 174.900 -0.176 0.000 1.422 266 G CA -0.514 44.559 45.100 -0.045 0.000 0.942 266 G HN 0.157 nan 8.290 nan 0.000 0.510 267 I N -0.026 120.399 120.570 -0.243 0.000 2.447 267 I HA 0.649 4.819 4.170 -0.000 0.000 0.287 267 I C -1.279 174.513 176.117 -0.542 0.000 1.023 267 I CA -0.813 60.211 61.300 -0.461 0.000 1.083 267 I CB 1.557 39.144 38.000 -0.689 0.000 1.245 267 I HN 0.401 nan 8.210 nan 0.000 0.434 268 C N 7.577 126.580 119.300 -0.495 0.000 2.362 268 C HA 0.468 4.928 4.460 -0.000 0.000 0.309 268 C C 0.015 174.820 174.990 -0.310 0.000 1.110 268 C CA -0.585 58.207 59.018 -0.378 0.000 1.485 268 C CB -0.470 27.090 27.740 -0.300 0.000 1.949 268 C HN 0.684 nan 8.230 nan 0.000 0.419 269 F N 3.578 123.533 119.950 0.008 0.000 2.602 269 F HA 0.242 4.769 4.527 -0.000 0.000 0.367 269 F C 0.929 176.882 175.800 0.254 0.000 1.126 269 F CA -0.208 57.868 58.000 0.126 0.000 1.321 269 F CB 0.401 39.526 39.000 0.209 0.000 1.094 269 F HN 0.483 nan 8.300 nan 0.000 0.594 270 L N 0.627 122.078 121.223 0.380 0.000 2.472 270 L HA 0.642 4.982 4.340 -0.000 0.000 0.256 270 L C 0.701 177.749 176.870 0.296 0.000 1.111 270 L CA -0.161 54.873 54.840 0.324 0.000 0.800 270 L CB 0.861 43.027 42.059 0.177 0.000 1.286 270 L HN 0.598 nan 8.230 nan 0.000 0.479 271 S N -2.828 112.927 115.700 0.092 0.000 2.733 271 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 271 S C 0.971 175.532 174.600 -0.064 0.000 1.062 271 S CA 0.058 58.204 58.200 -0.090 0.000 1.256 271 S CB -0.678 62.208 63.200 -0.523 0.000 1.187 271 S HN 1.298 nan 8.310 nan 0.000 0.666 272 G N 1.368 110.161 108.800 -0.012 0.000 2.938 272 G HA2 0.254 4.214 3.960 -0.000 0.000 0.324 272 G HA3 0.254 4.214 3.960 -0.000 0.000 0.324 272 G C 1.288 176.191 174.900 0.004 0.000 0.220 272 G CA 0.294 45.394 45.100 0.000 0.000 1.222 272 G HN 1.711 nan 8.290 nan 0.000 0.274 273 G N 2.524 111.323 108.800 -0.001 0.000 2.377 273 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.250 273 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.250 273 G C 0.872 175.783 174.900 0.019 0.000 1.039 273 G CA 0.947 46.072 45.100 0.042 0.000 0.625 273 G HN 0.987 nan 8.290 nan 0.000 0.526 274 M N 2.360 121.936 119.600 -0.039 0.000 2.252 274 M HA 0.352 4.832 4.480 -0.000 0.000 0.333 274 M C 1.505 177.757 176.300 -0.081 0.000 1.111 274 M CA 0.609 55.865 55.300 -0.073 0.000 1.140 274 M CB 0.636 33.162 32.600 -0.124 0.000 1.538 274 M HN 0.629 nan 8.290 nan 0.000 0.448 275 S N 1.750 117.414 115.700 -0.061 0.000 2.589 275 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 275 S C 0.718 175.261 174.600 -0.095 0.000 1.342 275 S CA -0.597 57.569 58.200 -0.056 0.000 1.005 275 S CB 0.702 63.882 63.200 -0.033 0.000 0.909 275 S HN 0.767 nan 8.310 nan 0.000 0.555 276 E N 0.453 120.606 120.200 -0.078 0.000 2.085 276 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 276 E C 1.890 178.428 176.600 -0.104 0.000 0.994 276 E CA 1.518 57.861 56.400 -0.096 0.000 0.801 276 E CB -0.150 29.520 29.700 -0.050 0.000 0.743 276 E HN 0.814 nan 8.360 nan 0.000 0.453 277 E N 1.015 121.175 120.200 -0.067 0.000 2.072 277 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 277 E C 1.551 178.104 176.600 -0.078 0.000 0.985 277 E CA 1.290 57.653 56.400 -0.062 0.000 0.801 277 E CB -0.006 29.689 29.700 -0.008 0.000 0.750 277 E HN 0.129 nan 8.360 nan 0.000 0.452 278 D N -0.291 120.072 120.400 -0.062 0.000 2.144 278 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 278 D C 1.638 177.886 176.300 -0.086 0.000 0.984 278 D CA 1.314 55.280 54.000 -0.058 0.000 0.834 278 D CB -0.231 40.539 40.800 -0.049 0.000 0.955 278 D HN 0.301 nan 8.370 nan 0.000 0.465 279 A N 0.105 122.846 122.820 -0.131 0.000 2.067 279 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 279 A C 2.296 179.848 177.584 -0.052 0.000 1.158 279 A CA 1.445 53.390 52.037 -0.153 0.000 0.661 279 A CB -0.405 18.340 19.000 -0.425 0.000 0.801 279 A HN 0.150 nan 8.150 nan 0.000 0.452 280 T N 0.090 114.556 114.554 -0.146 0.000 2.894 280 T HA 0.051 4.401 4.350 -0.000 0.000 0.258 280 T C 1.804 176.346 174.700 -0.263 0.000 1.043 280 T CA 1.110 63.039 62.100 -0.285 0.000 1.141 280 T CB -0.277 68.219 68.868 -0.620 0.000 0.873 280 T HN 0.370 nan 8.240 nan 0.000 0.449 281 L N 1.402 122.534 121.223 -0.151 0.000 1.994 281 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 281 L C 2.563 179.437 176.870 0.007 0.000 1.071 281 L CA 1.048 55.888 54.840 0.000 0.000 0.745 281 L CB -0.730 41.347 42.059 0.031 0.000 0.892 281 L HN 0.180 nan 8.230 nan 0.000 0.431 282 N N 0.353 119.037 118.700 -0.027 0.000 2.094 282 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 282 N C 1.788 177.258 175.510 -0.067 0.000 1.023 282 N CA 1.250 54.269 53.050 -0.051 0.000 0.857 282 N CB -0.578 37.849 38.487 -0.099 0.000 1.013 282 N HN 0.158 nan 8.380 nan 0.000 0.426 283 L N 1.550 122.750 121.223 -0.037 0.000 2.127 283 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 283 L C 1.783 178.678 176.870 0.043 0.000 1.089 283 L CA 1.644 56.485 54.840 0.001 0.000 0.757 283 L CB -0.991 41.140 42.059 0.121 0.000 0.899 283 L HN 0.122 nan 8.230 nan 0.000 0.434 284 N N -0.371 118.358 118.700 0.049 0.000 2.080 284 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 284 N C 1.864 177.426 175.510 0.088 0.000 1.036 284 N CA 1.659 54.771 53.050 0.103 0.000 0.846 284 N CB -0.310 38.288 38.487 0.184 0.000 1.015 284 N HN 0.433 nan 8.380 nan 0.000 0.423 285 A N 1.077 123.939 122.820 0.070 0.000 1.873 285 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 285 A C 2.349 179.957 177.584 0.040 0.000 1.193 285 A CA 1.653 53.723 52.037 0.056 0.000 0.629 285 A CB -1.130 17.895 19.000 0.042 0.000 0.826 285 A HN 0.430 nan 8.150 nan 0.000 0.447 286 I N -0.405 120.170 120.570 0.008 0.000 2.145 286 I HA -0.351 3.819 4.170 -0.000 0.000 0.244 286 I C 2.145 178.311 176.117 0.082 0.000 1.075 286 I CA 2.111 63.420 61.300 0.016 0.000 1.332 286 I CB -0.590 37.368 38.000 -0.070 0.000 1.033 286 I HN 0.425 nan 8.210 nan 0.000 0.410 287 N N 0.152 118.909 118.700 0.095 0.000 2.459 287 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 287 N C 1.436 176.993 175.510 0.079 0.000 1.046 287 N CA 0.528 53.643 53.050 0.109 0.000 0.904 287 N CB 0.121 38.678 38.487 0.115 0.000 0.964 287 N HN 0.307 nan 8.380 nan 0.000 0.444 288 L N -0.558 120.706 121.223 0.068 0.000 2.607 288 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 288 L C 0.371 177.264 176.870 0.038 0.000 1.123 288 L CA -0.502 54.369 54.840 0.051 0.000 0.890 288 L CB 0.105 42.197 42.059 0.055 0.000 1.103 288 L HN 0.202 nan 8.230 nan 0.000 0.468 289 C N 2.672 121.996 119.300 0.041 0.000 2.596 289 C HA 0.089 4.549 4.460 -0.000 0.000 0.414 289 C C -1.058 173.935 174.990 0.005 0.000 1.396 289 C CA -0.975 58.059 59.018 0.026 0.000 1.698 289 C CB 0.190 27.950 27.740 0.034 0.000 2.572 289 C HN 0.142 nan 8.230 nan 0.000 0.604 290 P HA 0.134 nan 4.420 nan 0.000 0.269 290 P C -0.342 176.922 177.300 -0.060 0.000 1.601 290 P CA 0.304 63.389 63.100 -0.025 0.000 0.831 290 P CB -0.329 31.362 31.700 -0.016 0.000 1.688 291 L N 0.572 121.743 121.223 -0.087 0.000 2.304 291 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 291 L C -2.178 174.592 176.870 -0.166 0.000 1.010 291 L CA -2.965 51.763 54.840 -0.186 0.000 0.813 291 L CB 0.554 42.446 42.059 -0.279 0.000 1.315 291 L HN -0.209 nan 8.230 nan 0.000 0.445 292 P HA 0.128 nan 4.420 nan 0.000 0.264 292 P C -1.192 175.957 177.300 -0.252 0.000 1.183 292 P CA 0.281 63.279 63.100 -0.169 0.000 0.763 292 P CB 0.244 31.894 31.700 -0.083 0.000 0.807 293 K N 3.545 123.712 120.400 -0.388 0.000 3.088 293 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 293 K C -2.003 174.099 176.600 -0.830 0.000 1.176 293 K CA -0.911 54.994 56.287 -0.636 0.000 0.907 293 K CB 1.336 33.750 32.500 -0.144 0.000 1.139 293 K HN 0.305 nan 8.250 nan 0.000 0.597 294 P HA -0.118 nan 4.420 nan 0.000 0.228 294 P C -0.426 176.466 177.300 -0.679 0.000 1.151 294 P CA 0.767 63.341 63.100 -0.876 0.000 0.770 294 P CB 0.135 31.386 31.700 -0.748 0.000 0.786 295 W N -0.149 121.133 121.300 -0.030 0.000 2.736 295 W HA 0.456 5.116 4.660 -0.000 0.000 0.355 295 W C 0.110 176.607 176.519 -0.037 0.000 1.102 295 W CA -1.354 55.963 57.345 -0.047 0.000 1.164 295 W CB 0.419 29.837 29.460 -0.070 0.000 1.422 295 W HN -0.423 nan 8.180 nan 0.000 0.572 296 K N 1.460 121.990 120.400 0.218 0.000 2.286 296 K HA 0.304 4.624 4.320 -0.000 0.000 0.256 296 K C -0.523 176.186 176.600 0.182 0.000 0.999 296 K CA -0.317 56.054 56.287 0.139 0.000 0.908 296 K CB 0.424 32.946 32.500 0.038 0.000 0.981 296 K HN 0.438 nan 8.250 nan 0.000 0.500 297 L N 0.883 122.208 121.223 0.171 0.000 2.415 297 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 297 L C 0.134 177.117 176.870 0.188 0.000 0.984 297 L CA -0.226 54.734 54.840 0.200 0.000 0.853 297 L CB 1.829 44.127 42.059 0.398 0.000 1.215 297 L HN 0.612 nan 8.230 nan 0.000 0.419 298 S N 1.975 117.713 115.700 0.063 0.000 3.137 298 S HA 0.789 5.259 4.470 -0.000 0.000 0.292 298 S C -1.295 173.296 174.600 -0.016 0.000 1.041 298 S CA -0.405 57.797 58.200 0.003 0.000 0.956 298 S CB 1.193 64.250 63.200 -0.239 0.000 1.360 298 S HN 0.315 nan 8.310 nan 0.000 0.690 299 F N 0.326 120.122 119.950 -0.257 0.000 2.577 299 F HA 0.842 5.369 4.527 -0.000 0.000 0.318 299 F C -0.225 175.312 175.800 -0.437 0.000 1.065 299 F CA -0.804 56.806 58.000 -0.651 0.000 0.929 299 F CB 1.833 39.934 39.000 -1.497 0.000 1.237 299 F HN 0.346 nan 8.300 nan 0.000 0.468 300 S N 2.319 117.931 115.700 -0.147 0.000 2.486 300 S HA 0.387 4.857 4.470 -0.000 0.000 0.144 300 S C -1.565 173.265 174.600 0.384 0.000 1.542 300 S CA -0.322 57.900 58.200 0.037 0.000 1.262 300 S CB -0.589 62.611 63.200 -0.000 0.000 1.462 300 S HN 0.721 nan 8.310 nan 0.000 0.381 301 Y N 0.556 121.046 120.300 0.316 0.000 2.354 301 Y HA 0.555 5.105 4.550 -0.000 0.000 0.322 301 Y C 1.492 177.492 175.900 0.168 0.000 1.253 301 Y CA -0.594 57.643 58.100 0.228 0.000 1.272 301 Y CB 1.800 40.407 38.460 0.244 0.000 1.255 301 Y HN 0.578 nan 8.280 nan 0.000 0.500 302 G N 1.252 110.202 108.800 0.250 0.000 2.449 302 G HA2 0.030 3.990 3.960 -0.000 0.000 0.192 302 G HA3 0.030 3.990 3.960 -0.000 0.000 0.192 302 G C 0.955 175.900 174.900 0.076 0.000 1.776 302 G CA -0.310 44.873 45.100 0.137 0.000 0.699 302 G HN 0.500 nan 8.290 nan 0.000 0.745 303 R N 1.067 121.579 120.500 0.020 0.000 2.096 303 R HA 0.037 4.377 4.340 -0.000 0.000 0.240 303 R C 2.657 178.948 176.300 -0.015 0.000 1.139 303 R CA 1.700 57.795 56.100 -0.009 0.000 0.952 303 R CB -0.603 29.676 30.300 -0.034 0.000 0.854 303 R HN 0.351 nan 8.270 nan 0.000 0.436 304 A N -0.121 122.651 122.820 -0.079 0.000 2.216 304 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 304 A C 1.645 179.231 177.584 0.004 0.000 1.160 304 A CA 0.972 52.929 52.037 -0.132 0.000 0.725 304 A CB -0.239 18.501 19.000 -0.433 0.000 0.784 304 A HN 0.253 nan 8.150 nan 0.000 0.472 305 L N -2.335 118.954 121.223 0.109 0.000 2.766 305 L HA 0.157 4.497 4.340 -0.000 0.000 0.242 305 L C 1.929 178.901 176.870 0.169 0.000 1.136 305 L CA 0.271 55.228 54.840 0.195 0.000 0.933 305 L CB 0.317 42.559 42.059 0.305 0.000 1.241 305 L HN 0.384 nan 8.230 nan 0.000 0.522 306 Q N -1.322 118.539 119.800 0.103 0.000 2.313 306 Q HA 0.223 4.563 4.340 -0.000 0.000 0.263 306 Q C 2.185 178.251 176.000 0.110 0.000 0.820 306 Q CA 0.567 56.439 55.803 0.116 0.000 0.974 306 Q CB 0.548 29.349 28.738 0.104 0.000 1.156 306 Q HN 0.350 nan 8.270 nan 0.000 0.517 307 A N 1.775 124.627 122.820 0.054 0.000 1.906 307 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 307 A C 2.207 179.828 177.584 0.062 0.000 1.282 307 A CA 2.805 54.862 52.037 0.032 0.000 0.675 307 A CB -1.025 17.985 19.000 0.016 0.000 0.838 307 A HN 0.464 nan 8.150 nan 0.000 0.469 308 S N -0.671 115.077 115.700 0.080 0.000 2.436 308 S HA 0.295 4.765 4.470 -0.000 0.000 0.228 308 S C 2.009 176.690 174.600 0.135 0.000 1.014 308 S CA 1.095 59.348 58.200 0.087 0.000 0.950 308 S CB -0.485 62.757 63.200 0.069 0.000 0.784 308 S HN 1.030 nan 8.310 nan 0.000 0.504 309 A N 1.738 124.668 122.820 0.183 0.000 1.969 309 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 309 A C 2.151 179.950 177.584 0.359 0.000 1.169 309 A CA 1.004 53.196 52.037 0.258 0.000 0.635 309 A CB -0.621 18.538 19.000 0.264 0.000 0.810 309 A HN 0.445 nan 8.150 nan 0.000 0.445 310 L N -0.556 120.825 121.223 0.262 0.000 2.109 310 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 310 L C 2.869 179.842 176.870 0.172 0.000 1.086 310 L CA 1.741 56.672 54.840 0.152 0.000 0.760 310 L CB -1.395 40.592 42.059 -0.121 0.000 0.910 310 L HN 0.406 nan 8.230 nan 0.000 0.437 311 A N -0.532 122.355 122.820 0.112 0.000 1.883 311 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 311 A C 2.497 180.144 177.584 0.104 0.000 1.186 311 A CA 1.967 54.047 52.037 0.073 0.000 0.624 311 A CB -0.862 18.171 19.000 0.054 0.000 0.822 311 A HN 0.419 nan 8.150 nan 0.000 0.444 312 A N -1.371 121.542 122.820 0.155 0.000 1.865 312 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 312 A C 2.001 179.720 177.584 0.225 0.000 1.191 312 A CA 1.813 53.948 52.037 0.163 0.000 0.623 312 A CB -1.073 18.031 19.000 0.172 0.000 0.826 312 A HN 0.906 nan 8.150 nan 0.000 0.444 313 W N 0.121 121.484 121.300 0.105 0.000 2.333 313 W HA 0.017 4.677 4.660 -0.000 0.000 0.316 313 W C 1.684 178.241 176.519 0.062 0.000 1.215 313 W CA 2.534 59.948 57.345 0.114 0.000 1.278 313 W CB -0.659 28.942 29.460 0.236 0.000 1.154 313 W HN 0.846 nan 8.180 nan 0.000 0.486 314 G N -0.707 108.026 108.800 -0.111 0.000 2.168 314 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.263 314 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.263 314 G C 1.341 175.739 174.900 -0.838 0.000 0.977 314 G CA 1.165 46.060 45.100 -0.342 0.000 0.659 314 G HN 1.593 nan 8.290 nan 0.000 0.533 315 G N -1.272 106.322 108.800 -2.010 0.000 2.162 315 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 315 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 315 G C 0.249 174.294 174.900 -1.426 0.000 0.976 315 G CA 1.161 44.710 45.100 -2.585 0.000 0.655 315 G HN 1.055 nan 8.290 nan 0.000 0.533 316 K N 0.223 119.999 120.400 -1.040 0.000 2.293 316 K HA 0.646 4.966 4.320 -0.000 0.000 0.267 316 K C 1.408 178.059 176.600 0.085 0.000 1.010 316 K CA -0.029 56.085 56.287 -0.289 0.000 0.875 316 K CB 1.602 34.008 32.500 -0.157 0.000 1.106 316 K HN 0.254 nan 8.250 nan 0.000 0.450 317 A N 3.092 126.034 122.820 0.204 0.000 1.978 317 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 317 A C 2.132 179.823 177.584 0.179 0.000 1.170 317 A CA 2.160 54.357 52.037 0.266 0.000 0.636 317 A CB -0.450 18.665 19.000 0.191 0.000 0.810 317 A HN 0.833 nan 8.150 nan 0.000 0.448 318 A N 0.108 122.996 122.820 0.113 0.000 2.032 318 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 318 A C 1.631 179.279 177.584 0.107 0.000 1.165 318 A CA 1.833 53.921 52.037 0.086 0.000 0.645 318 A CB -0.512 18.517 19.000 0.050 0.000 0.807 318 A HN 0.552 nan 8.150 nan 0.000 0.453 319 N N -0.680 118.115 118.700 0.159 0.000 2.336 319 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 319 N C 1.229 176.858 175.510 0.199 0.000 1.113 319 N CA 0.683 53.838 53.050 0.175 0.000 0.858 319 N CB -0.087 38.514 38.487 0.190 0.000 0.970 319 N HN 0.681 nan 8.380 nan 0.000 0.471 320 K N 1.724 122.243 120.400 0.198 0.000 2.031 320 K HA -0.317 4.003 4.320 -0.000 0.000 0.228 320 K C 1.394 178.045 176.600 0.085 0.000 1.050 320 K CA 2.104 58.464 56.287 0.121 0.000 0.980 320 K CB -0.085 32.465 32.500 0.083 0.000 0.738 320 K HN 0.165 nan 8.250 nan 0.000 0.451 321 E N -0.566 119.678 120.200 0.075 0.000 2.058 321 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 321 E C 1.996 178.637 176.600 0.069 0.000 0.997 321 E CA 1.313 57.748 56.400 0.059 0.000 0.801 321 E CB -0.209 29.521 29.700 0.050 0.000 0.746 321 E HN 0.537 nan 8.360 nan 0.000 0.450 322 A N 0.614 123.485 122.820 0.085 0.000 1.873 322 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 322 A C 2.386 180.035 177.584 0.108 0.000 1.193 322 A CA 2.272 54.362 52.037 0.090 0.000 0.629 322 A CB -1.202 17.859 19.000 0.102 0.000 0.826 322 A HN 0.252 nan 8.150 nan 0.000 0.447 323 T N 0.556 115.194 114.554 0.140 0.000 2.570 323 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 323 T C 2.030 176.789 174.700 0.097 0.000 1.071 323 T CA 2.000 64.188 62.100 0.146 0.000 1.172 323 T CB -0.543 68.416 68.868 0.153 0.000 0.864 323 T HN 0.675 nan 8.240 nan 0.000 0.421 324 Q N 0.455 120.290 119.800 0.060 0.000 2.181 324 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 324 Q C 2.439 178.483 176.000 0.073 0.000 0.980 324 Q CA 1.009 56.859 55.803 0.079 0.000 0.862 324 Q CB -0.185 28.578 28.738 0.042 0.000 0.905 324 Q HN 0.520 nan 8.270 nan 0.000 0.429 325 E N 0.798 121.033 120.200 0.058 0.000 2.017 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 325 E C 2.053 178.679 176.600 0.043 0.000 0.997 325 E CA 1.051 57.471 56.400 0.034 0.000 0.804 325 E CB -0.167 29.557 29.700 0.039 0.000 0.757 325 E HN 0.323 nan 8.360 nan 0.000 0.448 326 A N 1.646 124.515 122.820 0.082 0.000 1.863 326 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 326 A C 2.106 179.770 177.584 0.133 0.000 1.233 326 A CA 2.090 54.189 52.037 0.102 0.000 0.655 326 A CB -1.334 17.744 19.000 0.130 0.000 0.839 326 A HN 0.401 nan 8.150 nan 0.000 0.454 327 F N 0.205 120.160 119.950 0.009 0.000 2.087 327 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 327 F C 2.276 178.072 175.800 -0.007 0.000 1.100 327 F CA 2.255 60.252 58.000 -0.005 0.000 1.226 327 F CB -0.447 38.525 39.000 -0.047 0.000 0.983 327 F HN 0.160 nan 8.300 nan 0.000 0.479 328 M N 0.341 119.759 119.600 -0.304 0.000 2.213 328 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 328 M C 2.170 178.328 176.300 -0.237 0.000 1.062 328 M CA 1.958 57.004 55.300 -0.424 0.000 1.105 328 M CB -1.126 31.343 32.600 -0.220 0.000 1.385 328 M HN 0.297 nan 8.290 nan 0.000 0.417 329 K N 0.619 120.954 120.400 -0.108 0.000 1.984 329 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 329 K C 1.951 178.511 176.600 -0.067 0.000 1.046 329 K CA 1.339 57.591 56.287 -0.059 0.000 0.934 329 K CB -0.216 32.278 32.500 -0.010 0.000 0.717 329 K HN 0.087 nan 8.250 nan 0.000 0.438 330 R N 0.532 121.008 120.500 -0.040 0.000 2.159 330 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 330 R C 2.251 178.467 176.300 -0.141 0.000 1.131 330 R CA 1.291 57.351 56.100 -0.066 0.000 0.982 330 R CB -0.888 29.415 30.300 0.006 0.000 0.868 330 R HN 0.448 nan 8.270 nan 0.000 0.453 331 A N 0.487 123.212 122.820 -0.157 0.000 2.119 331 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 331 A C 2.092 179.560 177.584 -0.194 0.000 1.153 331 A CA 0.745 52.655 52.037 -0.211 0.000 0.692 331 A CB -0.223 18.603 19.000 -0.290 0.000 0.799 331 A HN 0.169 nan 8.150 nan 0.000 0.458 332 M N -1.381 118.128 119.600 -0.152 0.000 2.357 332 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 332 M C 2.527 178.781 176.300 -0.076 0.000 1.095 332 M CA 0.895 56.141 55.300 -0.089 0.000 1.156 332 M CB -0.202 32.361 32.600 -0.060 0.000 1.365 332 M HN 0.457 nan 8.290 nan 0.000 0.447 333 A N 1.466 124.226 122.820 -0.100 0.000 1.851 333 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 333 A C 1.799 179.231 177.584 -0.253 0.000 1.195 333 A CA 2.017 53.979 52.037 -0.125 0.000 0.622 333 A CB -1.059 17.843 19.000 -0.165 0.000 0.831 333 A HN 0.494 nan 8.150 nan 0.000 0.444 334 N N -0.396 118.083 118.700 -0.369 0.000 2.205 334 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 334 N C 1.834 177.179 175.510 -0.276 0.000 1.015 334 N CA 1.539 54.288 53.050 -0.502 0.000 0.862 334 N CB -0.877 36.980 38.487 -1.051 0.000 0.986 334 N HN 0.662 nan 8.380 nan 0.000 0.429 335 C N 1.472 120.697 119.300 -0.125 0.000 2.440 335 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 335 C C 2.595 177.641 174.990 0.094 0.000 1.295 335 C CA 0.755 59.851 59.018 0.130 0.000 1.738 335 C CB -0.875 26.926 27.740 0.102 0.000 1.987 335 C HN 0.413 nan 8.230 nan 0.000 0.492 336 Q N 0.576 120.404 119.800 0.048 0.000 2.050 336 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 336 Q C 2.591 178.657 176.000 0.110 0.000 0.980 336 Q CA 1.992 57.849 55.803 0.091 0.000 0.840 336 Q CB -0.349 28.471 28.738 0.137 0.000 0.898 336 Q HN 0.795 nan 8.270 nan 0.000 0.424 337 A N 1.063 123.918 122.820 0.057 0.000 1.902 337 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 337 A C 2.286 179.934 177.584 0.107 0.000 1.181 337 A CA 1.534 53.611 52.037 0.067 0.000 0.623 337 A CB -0.907 18.045 19.000 -0.080 0.000 0.818 337 A HN 0.411 nan 8.150 nan 0.000 0.443 338 A N -0.790 122.115 122.820 0.142 0.000 2.139 338 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 338 A C 1.810 179.470 177.584 0.127 0.000 1.159 338 A CA 1.956 54.098 52.037 0.175 0.000 0.662 338 A CB -0.309 18.814 19.000 0.204 0.000 0.796 338 A HN 0.503 nan 8.150 nan 0.000 0.463 339 K N -1.567 118.899 120.400 0.110 0.000 2.373 339 K HA 0.336 4.656 4.320 -0.000 0.000 0.202 339 K C 0.862 177.514 176.600 0.086 0.000 1.025 339 K CA 0.514 56.853 56.287 0.088 0.000 1.115 339 K CB 0.330 32.874 32.500 0.074 0.000 0.858 339 K HN 0.507 nan 8.250 nan 0.000 0.525 340 G N 1.937 110.799 108.800 0.104 0.000 2.283 340 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 340 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 340 G C 0.193 175.154 174.900 0.103 0.000 1.029 340 G CA 0.469 45.631 45.100 0.104 0.000 0.840 340 G HN 0.471 nan 8.290 nan 0.000 0.505 341 Q N -1.495 118.376 119.800 0.118 0.000 2.155 341 Q HA 0.278 4.618 4.340 -0.000 0.000 0.220 341 Q C 0.316 176.400 176.000 0.139 0.000 0.819 341 Q CA -0.712 55.151 55.803 0.101 0.000 1.032 341 Q CB 0.810 29.592 28.738 0.074 0.000 1.151 341 Q HN 0.607 nan 8.270 nan 0.000 0.487 342 Y N 0.324 120.640 120.300 0.028 0.000 2.526 342 Y HA 0.036 4.586 4.550 -0.000 0.000 0.330 342 Y C 0.674 176.598 175.900 0.040 0.000 1.156 342 Y CA 0.046 58.153 58.100 0.012 0.000 1.419 342 Y CB 0.562 39.009 38.460 -0.021 0.000 1.250 342 Y HN -0.108 nan 8.280 nan 0.000 0.540 343 V N 4.940 124.582 119.914 -0.454 0.000 2.597 343 V HA 0.168 4.288 4.120 -0.000 0.000 0.220 343 V C -0.356 175.324 176.094 -0.690 0.000 1.134 343 V CA 1.076 63.140 62.300 -0.394 0.000 1.159 343 V CB -0.101 31.632 31.823 -0.149 0.000 0.788 343 V HN 0.944 nan 8.190 nan 0.000 0.502 344 H N 0.000 118.598 119.070 -0.787 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.697 56.048 -0.586 0.000 1.023 344 H CB 0.000 29.586 29.762 -0.294 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496