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 1jvq_1_I DATA FIRST_RESID 5 DATA SEQUENCE VDIcTAKPRD IPMNPMcIYR SPEXXXXXXX XXXXXXXEAT NRRVWELSKA DATA SEQUENCE NSRFATTFYQ HLADSKNDND NIFLSPLSIS TAFAMTKLGA cNDTLQQLME DATA SEQUENCE VFKFDTISEK TSDQIHFFFA KLNcRLYRKA NKSSKLVSAN RLFGDKSLTF DATA SEQUENCE NETYQDISEL VYGAKLQPLD FKENAEQSRA AINKWVSNKT EGRITDVIPS DATA SEQUENCE EAINELTVLV LVNTIYFKGL WKSKFSPENT RKELFYKADG EScSASMMYQ DATA SEQUENCE EGKFRYRRVA EGTQVLELPF KGDDITMVLI LPKPEKSLAK VEKELTPEVL DATA SEQUENCE QEWLDELEEM MLVVHMPRFR IEDGFSLKEQ LQDMGLVDLF SPEKSKLPGI DATA SEQUENCE VAEGRDDLYV SDAFHKAFLE VNEEGSXXXA STAVVIAGRS LNPNRVTFKA DATA SEQUENCE NRPFLVFIRE VPLNTIIFMG RVANPcV 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.102 176.094 0.014 0.000 1.182 5 V CA 0.000 62.309 62.300 0.015 0.000 1.235 5 V CB 0.000 31.833 31.823 0.017 0.000 1.184 6 D N 3.711 124.119 120.400 0.014 0.000 2.163 6 D HA 0.327 4.985 4.640 0.030 0.000 0.248 6 D C 1.187 177.492 176.300 0.009 0.000 1.035 6 D CA -0.701 53.302 54.000 0.005 0.000 0.872 6 D CB 2.921 43.722 40.800 0.001 0.000 1.183 6 D HN 0.419 nan 8.370 nan 0.000 0.445 7 I N 1.573 122.137 120.570 -0.011 0.000 2.530 7 I HA -0.270 3.918 4.170 0.030 0.000 0.257 7 I C 1.722 177.797 176.117 -0.071 0.000 1.179 7 I CA 0.954 62.233 61.300 -0.035 0.000 1.440 7 I CB 0.147 38.093 38.000 -0.091 0.000 1.087 7 I HN 0.467 nan 8.210 nan 0.000 0.440 8 c N 0.262 118.835 118.600 -0.045 0.000 2.456 8 c HA -0.043 4.545 4.570 0.030 0.000 0.279 8 c C 2.428 176.511 174.090 -0.012 0.000 1.427 8 c CA 1.344 57.648 56.329 -0.042 0.000 1.778 8 c CB -1.540 40.961 42.510 -0.015 0.000 1.842 8 c HN 0.709 nan 8.230 nan 0.000 0.531 9 T N -2.540 112.023 114.554 0.015 0.000 2.975 9 T HA 0.433 4.801 4.350 0.030 0.000 0.257 9 T C 0.687 175.433 174.700 0.077 0.000 1.003 9 T CA 0.569 62.693 62.100 0.040 0.000 0.932 9 T CB -0.062 68.826 68.868 0.034 0.000 1.087 9 T HN 0.352 nan 8.240 nan 0.000 0.512 10 A N 2.200 125.078 122.820 0.096 0.000 2.448 10 A HA 0.475 4.813 4.320 0.030 0.000 0.239 10 A C 0.328 178.094 177.584 0.303 0.000 1.080 10 A CA -0.146 51.993 52.037 0.170 0.000 0.779 10 A CB 0.271 19.386 19.000 0.192 0.000 1.026 10 A HN 0.413 nan 8.150 nan 0.000 0.499 11 K N 1.733 122.266 120.400 0.222 0.000 2.166 11 K HA 0.330 4.668 4.320 0.030 0.000 0.245 11 K C -1.939 174.623 176.600 -0.063 0.000 0.967 11 K CA -1.854 54.523 56.287 0.150 0.000 0.863 11 K CB 1.311 33.840 32.500 0.048 0.000 1.107 11 K HN 0.416 nan 8.250 nan 0.000 0.436 12 P HA -0.255 nan 4.420 nan 0.000 0.216 12 P C 0.897 177.978 177.300 -0.366 0.000 1.154 12 P CA 1.717 64.259 63.100 -0.930 0.000 0.865 12 P CB 0.070 31.231 31.700 -0.898 0.000 0.789 13 R N -0.266 120.113 120.500 -0.201 0.000 2.241 13 R HA -0.062 4.296 4.340 0.030 0.000 0.224 13 R C 1.250 177.515 176.300 -0.059 0.000 1.101 13 R CA 1.371 57.405 56.100 -0.109 0.000 0.995 13 R CB -1.079 29.178 30.300 -0.071 0.000 0.870 13 R HN 0.113 nan 8.270 nan 0.000 0.463 14 D N 0.986 121.367 120.400 -0.031 0.000 2.363 14 D HA 0.071 4.729 4.640 0.030 0.000 0.220 14 D C 0.453 176.768 176.300 0.026 0.000 0.994 14 D CA 0.753 54.760 54.000 0.012 0.000 0.890 14 D CB 0.269 41.096 40.800 0.045 0.000 0.906 14 D HN 0.350 nan 8.370 nan 0.000 0.530 15 I N 1.791 122.373 120.570 0.019 0.000 2.668 15 I HA 0.195 4.383 4.170 0.030 0.000 0.276 15 I C -2.494 173.626 176.117 0.006 0.000 1.139 15 I CA -1.835 59.493 61.300 0.046 0.000 1.133 15 I CB 1.484 39.580 38.000 0.160 0.000 1.327 15 I HN -0.437 nan 8.210 nan 0.000 0.520 16 P HA 0.121 nan 4.420 nan 0.000 0.261 16 P C 0.795 178.093 177.300 -0.003 0.000 1.203 16 P CA -0.025 63.067 63.100 -0.014 0.000 0.767 16 P CB 0.580 32.274 31.700 -0.010 0.000 0.785 17 M N 2.038 121.636 119.600 -0.003 0.000 2.193 17 M HA -0.059 4.439 4.480 0.030 0.000 0.265 17 M C 0.676 176.982 176.300 0.010 0.000 1.071 17 M CA 0.921 56.227 55.300 0.009 0.000 1.140 17 M CB -1.624 30.991 32.600 0.025 0.000 1.369 17 M HN 0.403 nan 8.290 nan 0.000 0.423 18 N N 1.165 119.871 118.700 0.009 0.000 2.705 18 N HA -0.102 4.656 4.740 0.030 0.000 0.255 18 N C -2.412 173.113 175.510 0.024 0.000 1.008 18 N CA 0.132 53.190 53.050 0.014 0.000 0.742 18 N CB -0.634 37.859 38.487 0.010 0.000 0.906 18 N HN 0.243 nan 8.380 nan 0.000 0.541 19 P HA 0.044 nan 4.420 nan 0.000 0.278 19 P C 1.047 178.372 177.300 0.041 0.000 1.238 19 P CA -0.435 62.691 63.100 0.044 0.000 0.794 19 P CB 0.950 32.690 31.700 0.067 0.000 0.955 20 M N 2.096 121.719 119.600 0.038 0.000 2.159 20 M HA -0.070 4.428 4.480 0.030 0.000 0.263 20 M C -0.135 176.187 176.300 0.037 0.000 1.063 20 M CA 1.923 57.241 55.300 0.030 0.000 1.110 20 M CB -0.082 32.529 32.600 0.017 0.000 1.374 20 M HN 0.289 nan 8.290 nan 0.000 0.411 21 c N 0.171 118.802 118.600 0.052 0.000 2.889 21 c HA 0.700 5.288 4.570 0.030 0.000 0.307 21 c C -0.547 173.600 174.090 0.095 0.000 1.251 21 c CA -1.451 54.918 56.329 0.068 0.000 1.593 21 c CB 1.761 44.312 42.510 0.068 0.000 2.104 21 c HN 0.287 nan 8.230 nan 0.000 0.476 22 I N 1.539 122.173 120.570 0.106 0.000 2.582 22 I HA 0.391 4.579 4.170 0.030 0.000 0.292 22 I C -1.168 175.057 176.117 0.181 0.000 1.066 22 I CA -0.434 60.941 61.300 0.125 0.000 1.053 22 I CB 1.711 39.755 38.000 0.074 0.000 1.241 22 I HN 0.787 nan 8.210 nan 0.000 0.421 23 Y N 5.637 125.977 120.300 0.068 0.000 2.376 23 Y HA 0.591 5.159 4.550 0.030 0.000 0.340 23 Y C -0.315 175.627 175.900 0.069 0.000 0.965 23 Y CA -1.035 57.107 58.100 0.070 0.000 1.078 23 Y CB 1.377 39.890 38.460 0.088 0.000 1.193 23 Y HN 0.580 nan 8.280 nan 0.000 0.452 24 R N 3.525 123.636 120.500 -0.647 0.000 2.207 24 R HA 0.461 4.819 4.340 0.030 0.000 0.334 24 R C -0.719 175.127 176.300 -0.757 0.000 1.013 24 R CA -0.118 55.689 56.100 -0.488 0.000 0.858 24 R CB 0.640 30.775 30.300 -0.275 0.000 1.094 24 R HN 0.762 nan 8.270 nan 0.000 0.457 25 S N 6.675 122.170 115.700 -0.342 0.000 2.564 25 S HA 0.229 4.717 4.470 0.030 0.000 0.278 25 S C -1.984 172.566 174.600 -0.083 0.000 1.333 25 S CA -0.847 57.283 58.200 -0.117 0.000 1.048 25 S CB 0.831 64.087 63.200 0.093 0.000 0.900 25 S HN 0.588 nan 8.310 nan 0.000 0.505 26 P HA 0.155 nan 4.420 nan 0.000 0.297 26 P C 0.074 177.388 177.300 0.023 0.000 1.303 26 P CA -0.318 62.785 63.100 0.004 0.000 0.753 26 P CB 0.248 31.972 31.700 0.040 0.000 1.281 43 A N 0.854 123.580 122.820 -0.155 0.000 2.381 43 A HA 0.139 4.477 4.320 0.030 0.000 0.218 43 A C -0.103 177.441 177.584 -0.066 0.000 2.810 43 A CA -0.128 51.853 52.037 -0.092 0.000 1.564 43 A CB 0.067 19.033 19.000 -0.057 0.000 0.368 43 A HN 0.311 nan 8.150 nan 0.000 0.558 44 T N 0.723 115.226 114.554 -0.085 0.000 2.897 44 T HA 0.334 4.702 4.350 0.030 0.000 0.278 44 T C 0.222 174.909 174.700 -0.022 0.000 0.981 44 T CA -0.570 61.517 62.100 -0.022 0.000 0.973 44 T CB 0.580 69.475 68.868 0.045 0.000 1.092 44 T HN 0.353 nan 8.240 nan 0.000 0.543 45 N N 0.741 119.458 118.700 0.028 0.000 2.447 45 N HA -0.010 4.748 4.740 0.030 0.000 0.263 45 N C 1.163 176.697 175.510 0.040 0.000 1.226 45 N CA 0.040 53.110 53.050 0.033 0.000 0.906 45 N CB 0.690 39.210 38.487 0.054 0.000 1.060 45 N HN 0.558 nan 8.380 nan 0.000 0.468 46 R N 3.837 124.335 120.500 -0.003 0.000 2.083 46 R HA -0.083 4.275 4.340 0.030 0.000 0.237 46 R C 1.690 177.998 176.300 0.014 0.000 1.137 46 R CA 1.521 57.618 56.100 -0.005 0.000 0.951 46 R CB 0.061 30.341 30.300 -0.034 0.000 0.851 46 R HN 0.525 nan 8.270 nan 0.000 0.434 47 R N 0.134 120.568 120.500 -0.111 0.000 2.066 47 R HA -0.082 4.276 4.340 0.030 0.000 0.232 47 R C 2.342 178.444 176.300 -0.330 0.000 1.131 47 R CA 1.598 57.453 56.100 -0.409 0.000 0.955 47 R CB -1.365 28.500 30.300 -0.725 0.000 0.851 47 R HN 0.421 nan 8.270 nan 0.000 0.432 48 V N -0.007 119.842 119.914 -0.108 0.000 2.913 48 V HA -0.083 4.055 4.120 0.030 0.000 0.260 48 V C 1.832 177.929 176.094 0.006 0.000 1.098 48 V CA 1.246 63.520 62.300 -0.042 0.000 1.121 48 V CB -0.525 31.309 31.823 0.019 0.000 0.714 48 V HN 0.453 nan 8.190 nan 0.000 0.487 49 W N 1.335 122.562 121.300 -0.121 0.000 2.453 49 W HA 0.012 4.689 4.660 0.030 0.000 0.289 49 W C 1.953 178.418 176.519 -0.089 0.000 1.215 49 W CA 1.398 58.692 57.345 -0.085 0.000 1.297 49 W CB 0.048 29.467 29.460 -0.067 0.000 1.113 49 W HN 0.408 nan 8.180 nan 0.000 0.551 50 E N 0.939 121.129 120.200 -0.018 0.000 2.107 50 E HA -0.227 4.141 4.350 0.030 0.000 0.191 50 E C 2.115 178.624 176.600 -0.152 0.000 0.982 50 E CA 1.283 57.621 56.400 -0.104 0.000 0.809 50 E CB -0.635 29.031 29.700 -0.056 0.000 0.756 50 E HN 0.208 nan 8.360 nan 0.000 0.459 51 L N 0.790 121.918 121.223 -0.158 0.000 2.275 51 L HA -0.064 4.294 4.340 0.030 0.000 0.215 51 L C 2.256 179.030 176.870 -0.160 0.000 1.119 51 L CA 1.325 56.094 54.840 -0.117 0.000 0.790 51 L CB -0.213 41.756 42.059 -0.150 0.000 0.919 51 L HN -0.078 nan 8.230 nan 0.000 0.443 52 S N -0.796 114.768 115.700 -0.227 0.000 2.371 52 S HA -0.151 4.337 4.470 0.030 0.000 0.224 52 S C 2.070 176.505 174.600 -0.275 0.000 1.029 52 S CA 1.212 59.257 58.200 -0.259 0.000 0.978 52 S CB -0.092 62.907 63.200 -0.335 0.000 0.833 52 S HN 0.510 nan 8.310 nan 0.000 0.466 53 K N 0.863 121.039 120.400 -0.373 0.000 2.057 53 K HA -0.010 4.327 4.320 0.030 0.000 0.207 53 K C 2.315 178.842 176.600 -0.121 0.000 1.049 53 K CA 1.188 57.296 56.287 -0.298 0.000 0.931 53 K CB -0.397 31.924 32.500 -0.299 0.000 0.714 53 K HN 0.390 nan 8.250 nan 0.000 0.440 54 A N 1.986 124.770 122.820 -0.061 0.000 1.851 54 A HA -0.252 4.086 4.320 0.030 0.000 0.216 54 A C 1.805 179.426 177.584 0.061 0.000 1.195 54 A CA 2.049 54.110 52.037 0.039 0.000 0.622 54 A CB -0.773 18.321 19.000 0.157 0.000 0.831 54 A HN 0.277 nan 8.150 nan 0.000 0.444 55 N N 0.340 119.076 118.700 0.060 0.000 2.094 55 N HA -0.110 4.647 4.740 0.030 0.000 0.191 55 N C 1.920 177.515 175.510 0.141 0.000 1.023 55 N CA 1.674 54.798 53.050 0.123 0.000 0.857 55 N CB -0.580 37.948 38.487 0.069 0.000 1.013 55 N HN 0.462 nan 8.380 nan 0.000 0.426 56 S N 0.452 116.177 115.700 0.042 0.000 2.402 56 S HA -0.059 4.429 4.470 0.030 0.000 0.229 56 S C 1.920 176.547 174.600 0.044 0.000 1.021 56 S CA 0.613 58.834 58.200 0.035 0.000 0.974 56 S CB 0.067 63.243 63.200 -0.040 0.000 0.800 56 S HN 0.299 nan 8.310 nan 0.000 0.484 57 R N 0.976 121.498 120.500 0.037 0.000 2.073 57 R HA -0.070 4.288 4.340 0.030 0.000 0.234 57 R C 1.917 178.259 176.300 0.071 0.000 1.134 57 R CA 1.521 57.641 56.100 0.034 0.000 0.952 57 R CB -0.697 29.619 30.300 0.027 0.000 0.850 57 R HN 0.405 nan 8.270 nan 0.000 0.433 58 F N 0.782 120.722 119.950 -0.018 0.000 2.171 58 F HA -0.059 4.486 4.527 0.030 0.000 0.300 58 F C 1.895 177.740 175.800 0.074 0.000 1.090 58 F CA 1.290 59.279 58.000 -0.020 0.000 1.293 58 F CB -0.661 38.317 39.000 -0.036 0.000 1.013 58 F HN 0.140 nan 8.300 nan 0.000 0.486 59 A N 0.110 122.910 122.820 -0.033 0.000 1.845 59 A HA -0.234 4.104 4.320 0.030 0.000 0.215 59 A C 2.338 179.927 177.584 0.009 0.000 1.195 59 A CA 2.909 54.915 52.037 -0.052 0.000 0.616 59 A CB -1.691 17.363 19.000 0.089 0.000 0.832 59 A HN 0.531 nan 8.150 nan 0.000 0.443 60 T N -3.228 111.357 114.554 0.051 0.000 2.777 60 T HA -0.125 4.243 4.350 0.030 0.000 0.266 60 T C 1.814 176.558 174.700 0.073 0.000 1.040 60 T CA 2.171 64.333 62.100 0.103 0.000 1.141 60 T CB -1.066 67.841 68.868 0.066 0.000 0.868 60 T HN 0.337 nan 8.240 nan 0.000 0.444 61 T N 1.276 115.829 114.554 -0.003 0.000 2.708 61 T HA 0.029 4.397 4.350 0.030 0.000 0.266 61 T C 1.357 176.058 174.700 0.003 0.000 1.037 61 T CA 1.388 63.491 62.100 0.004 0.000 1.146 61 T CB -0.670 68.197 68.868 -0.003 0.000 0.865 61 T HN 0.435 nan 8.240 nan 0.000 0.435 62 F N 0.759 120.493 119.950 -0.360 0.000 2.134 62 F HA -0.118 4.427 4.527 0.029 0.000 0.299 62 F C 2.202 177.870 175.800 -0.221 0.000 1.097 62 F CA 1.023 58.754 58.000 -0.448 0.000 1.264 62 F CB -0.474 37.927 39.000 -0.999 0.000 1.001 62 F HN 0.178 nan 8.300 nan 0.000 0.479 63 Y N 1.244 121.503 120.300 -0.067 0.000 2.165 63 Y HA -0.286 4.282 4.550 0.030 0.000 0.286 63 Y C 2.488 178.287 175.900 -0.169 0.000 1.155 63 Y CA 2.185 60.235 58.100 -0.082 0.000 1.164 63 Y CB -0.630 37.817 38.460 -0.022 0.000 0.978 63 Y HN 0.206 nan 8.280 nan 0.000 0.513 64 Q N -0.873 118.854 119.800 -0.122 0.000 2.061 64 Q HA -0.261 4.096 4.340 0.030 0.000 0.204 64 Q C 2.127 177.879 176.000 -0.413 0.000 0.984 64 Q CA 1.817 57.482 55.803 -0.230 0.000 0.846 64 Q CB -0.452 28.193 28.738 -0.156 0.000 0.902 64 Q HN 0.687 nan 8.270 nan 0.000 0.421 65 H N 0.131 118.946 119.070 -0.425 0.000 2.321 65 H HA -0.126 4.448 4.556 0.030 0.000 0.300 65 H C 2.301 177.291 175.328 -0.563 0.000 1.087 65 H CA 1.331 57.103 56.048 -0.460 0.000 1.319 65 H CB -0.153 29.305 29.762 -0.507 0.000 1.379 65 H HN 0.154 nan 8.280 nan 0.000 0.501 66 L N 1.193 122.026 121.223 -0.649 0.000 2.013 66 L HA -0.153 4.205 4.340 0.030 0.000 0.212 66 L C 2.592 179.121 176.870 -0.569 0.000 1.073 66 L CA 1.993 56.418 54.840 -0.693 0.000 0.753 66 L CB -0.814 40.774 42.059 -0.785 0.000 0.890 66 L HN 0.183 nan 8.230 nan 0.000 0.432 67 A N -1.241 121.172 122.820 -0.678 0.000 1.930 67 A HA -0.243 4.095 4.320 0.030 0.000 0.217 67 A C 2.071 179.456 177.584 -0.331 0.000 1.175 67 A CA 1.708 53.427 52.037 -0.529 0.000 0.627 67 A CB -0.928 17.679 19.000 -0.654 0.000 0.815 67 A HN 0.554 nan 8.150 nan 0.000 0.443 68 D N -0.202 120.004 120.400 -0.322 0.000 2.218 68 D HA -0.120 4.538 4.640 0.030 0.000 0.204 68 D C 2.090 178.271 176.300 -0.198 0.000 0.976 68 D CA 1.545 55.404 54.000 -0.234 0.000 0.853 68 D CB 0.007 40.657 40.800 -0.251 0.000 0.939 68 D HN 0.498 nan 8.370 nan 0.000 0.481 69 S N -1.394 114.169 115.700 -0.227 0.000 2.593 69 S HA 0.080 4.568 4.470 0.030 0.000 0.217 69 S C 0.762 175.263 174.600 -0.165 0.000 0.966 69 S CA -0.217 57.873 58.200 -0.183 0.000 0.914 69 S CB 0.148 63.225 63.200 -0.204 0.000 0.776 69 S HN -0.108 nan 8.310 nan 0.000 0.523 70 K N 2.528 122.821 120.400 -0.179 0.000 2.156 70 K HA 0.320 4.658 4.320 0.030 0.000 0.250 70 K C -0.555 175.986 176.600 -0.097 0.000 0.955 70 K CA -0.616 55.587 56.287 -0.141 0.000 0.855 70 K CB 1.180 33.578 32.500 -0.171 0.000 1.101 70 K HN 0.290 nan 8.250 nan 0.000 0.434 71 N N 1.652 120.312 118.700 -0.066 0.000 2.530 71 N HA -0.028 4.730 4.740 0.030 0.000 0.273 71 N C -0.035 175.452 175.510 -0.037 0.000 1.173 71 N CA 0.080 53.104 53.050 -0.044 0.000 0.967 71 N CB 0.895 39.366 38.487 -0.027 0.000 1.109 71 N HN 0.325 nan 8.380 nan 0.000 0.453 72 D N 1.560 121.944 120.400 -0.026 0.000 2.265 72 D HA -0.109 4.549 4.640 0.030 0.000 0.208 72 D C 0.465 176.767 176.300 0.003 0.000 0.977 72 D CA 1.039 55.032 54.000 -0.013 0.000 0.871 72 D CB 0.053 40.850 40.800 -0.004 0.000 0.925 72 D HN 0.574 nan 8.370 nan 0.000 0.485 73 N N 1.198 119.902 118.700 0.006 0.000 2.314 73 N HA -0.016 4.742 4.740 0.030 0.000 0.200 73 N C -0.411 175.102 175.510 0.005 0.000 1.135 73 N CA 0.266 53.327 53.050 0.019 0.000 0.835 73 N CB 0.655 39.155 38.487 0.022 0.000 0.989 73 N HN 0.189 nan 8.380 nan 0.000 0.478 74 D N 0.610 121.006 120.400 -0.007 0.000 2.198 74 D HA 0.240 4.898 4.640 0.030 0.000 0.247 74 D C 0.133 176.424 176.300 -0.016 0.000 1.010 74 D CA -0.336 53.659 54.000 -0.009 0.000 0.880 74 D CB 1.167 41.962 40.800 -0.008 0.000 1.209 74 D HN -0.096 nan 8.370 nan 0.000 0.451 75 N N 0.621 119.313 118.700 -0.013 0.000 2.424 75 N HA 0.465 5.223 4.740 0.030 0.000 0.257 75 N C -0.214 175.332 175.510 0.059 0.000 1.250 75 N CA -0.050 52.990 53.050 -0.016 0.000 0.946 75 N CB 1.280 39.741 38.487 -0.042 0.000 1.175 75 N HN 0.358 nan 8.380 nan 0.000 0.477 76 I N 0.568 121.208 120.570 0.116 0.000 2.692 76 I HA 0.376 4.564 4.170 0.030 0.000 0.293 76 I C -1.457 174.886 176.117 0.377 0.000 1.200 76 I CA -0.635 60.791 61.300 0.209 0.000 1.036 76 I CB 1.968 40.059 38.000 0.151 0.000 1.258 76 I HN 0.277 nan 8.210 nan 0.000 0.421 77 F N 7.561 127.669 119.950 0.264 0.000 2.615 77 F HA 0.826 5.374 4.527 0.036 0.000 0.312 77 F C -1.704 174.367 175.800 0.452 0.000 1.119 77 F CA -0.678 57.494 58.000 0.287 0.000 0.979 77 F CB 1.746 40.870 39.000 0.207 0.000 1.266 77 F HN 0.347 nan 8.300 nan 0.000 0.444 78 L N 1.679 122.668 121.223 -0.390 0.000 2.940 78 L HA 0.741 5.099 4.340 0.030 0.000 0.270 78 L C -1.630 175.173 176.870 -0.112 0.000 1.030 78 L CA -0.885 53.986 54.840 0.052 0.000 0.928 78 L CB 1.720 43.876 42.059 0.162 0.000 1.506 78 L HN 0.497 nan 8.230 nan 0.000 0.405 79 S N 0.019 115.796 115.700 0.129 0.000 2.669 79 S HA 0.650 5.138 4.470 0.030 0.000 0.315 79 S C -2.131 172.429 174.600 -0.067 0.000 1.106 79 S CA -1.282 56.859 58.200 -0.097 0.000 1.107 79 S CB 1.206 64.284 63.200 -0.203 0.000 0.990 79 S HN 0.624 nan 8.310 nan 0.000 0.471 80 P HA -0.009 nan 4.420 nan 0.000 0.221 80 P C 1.449 178.839 177.300 0.151 0.000 1.150 80 P CA 0.180 63.309 63.100 0.048 0.000 0.800 80 P CB 0.113 31.863 31.700 0.082 0.000 0.787 81 L N -0.351 120.919 121.223 0.079 0.000 2.141 81 L HA -0.063 4.295 4.340 0.030 0.000 0.209 81 L C 2.429 179.410 176.870 0.184 0.000 1.094 81 L CA 1.891 56.822 54.840 0.151 0.000 0.763 81 L CB -1.466 40.642 42.059 0.082 0.000 0.908 81 L HN -0.078 nan 8.230 nan 0.000 0.437 82 S N -0.513 115.256 115.700 0.116 0.000 2.356 82 S HA -0.163 4.325 4.470 0.030 0.000 0.223 82 S C 2.046 176.752 174.600 0.176 0.000 1.032 82 S CA 1.650 59.942 58.200 0.153 0.000 1.005 82 S CB -0.443 62.880 63.200 0.204 0.000 0.867 82 S HN 0.494 nan 8.310 nan 0.000 0.449 83 I N 1.265 121.944 120.570 0.182 0.000 2.179 83 I HA -0.149 4.039 4.170 0.030 0.000 0.242 83 I C 2.695 178.888 176.117 0.127 0.000 1.088 83 I CA 1.365 62.786 61.300 0.202 0.000 1.357 83 I CB -0.563 37.492 38.000 0.091 0.000 1.051 83 I HN 0.280 nan 8.210 nan 0.000 0.409 84 S N 0.126 115.872 115.700 0.076 0.000 2.383 84 S HA -0.190 4.298 4.470 0.030 0.000 0.229 84 S C 2.050 176.707 174.600 0.095 0.000 1.030 84 S CA 2.012 60.193 58.200 -0.032 0.000 1.002 84 S CB -0.454 62.904 63.200 0.264 0.000 0.829 84 S HN 0.484 nan 8.310 nan 0.000 0.467 85 T N 2.203 116.828 114.554 0.120 0.000 2.777 85 T HA 0.023 4.391 4.350 0.030 0.000 0.266 85 T C 2.190 176.714 174.700 -0.294 0.000 1.040 85 T CA 1.143 63.122 62.100 -0.202 0.000 1.141 85 T CB -0.486 68.337 68.868 -0.075 0.000 0.868 85 T HN 0.464 nan 8.240 nan 0.000 0.444 86 A N 1.027 123.767 122.820 -0.134 0.000 1.877 86 A HA -0.007 4.331 4.320 0.030 0.000 0.216 86 A C 1.900 179.284 177.584 -0.333 0.000 1.186 86 A CA 1.381 53.291 52.037 -0.211 0.000 0.620 86 A CB -0.977 17.967 19.000 -0.093 0.000 0.822 86 A HN 0.475 nan 8.150 nan 0.000 0.443 87 F N -0.102 119.631 119.950 -0.362 0.000 2.502 87 F HA 0.106 4.651 4.527 0.029 0.000 0.298 87 F C 2.583 178.179 175.800 -0.340 0.000 1.111 87 F CA 0.532 58.273 58.000 -0.431 0.000 1.445 87 F CB -0.254 38.259 39.000 -0.811 0.000 1.081 87 F HN 0.257 nan 8.300 nan 0.000 0.558 88 A N -0.555 122.169 122.820 -0.159 0.000 1.968 88 A HA -0.127 4.211 4.320 0.030 0.000 0.217 88 A C 2.209 179.676 177.584 -0.195 0.000 1.169 88 A CA 1.108 53.123 52.037 -0.035 0.000 0.638 88 A CB -0.577 18.378 19.000 -0.075 0.000 0.812 88 A HN 0.323 nan 8.150 nan 0.000 0.446 89 M N -0.740 118.538 119.600 -0.536 0.000 2.132 89 M HA -0.113 4.385 4.480 0.030 0.000 0.263 89 M C 2.137 178.288 176.300 -0.248 0.000 1.065 89 M CA 1.874 56.788 55.300 -0.643 0.000 1.122 89 M CB -0.231 31.951 32.600 -0.697 0.000 1.365 89 M HN 0.422 nan 8.290 nan 0.000 0.411 90 T N -0.191 114.228 114.554 -0.225 0.000 2.821 90 T HA -0.162 4.205 4.350 0.030 0.000 0.267 90 T C 1.684 176.349 174.700 -0.058 0.000 1.046 90 T CA 1.141 63.147 62.100 -0.156 0.000 1.139 90 T CB -0.196 68.502 68.868 -0.284 0.000 0.871 90 T HN 0.363 nan 8.240 nan 0.000 0.454 91 K N 0.932 121.339 120.400 0.011 0.000 2.211 91 K HA -0.002 4.336 4.320 0.030 0.000 0.204 91 K C 2.072 178.738 176.600 0.109 0.000 1.047 91 K CA 0.797 57.151 56.287 0.113 0.000 0.935 91 K CB -0.330 32.315 32.500 0.241 0.000 0.728 91 K HN 0.322 nan 8.250 nan 0.000 0.452 92 L N -0.365 120.882 121.223 0.040 0.000 2.189 92 L HA -0.156 4.202 4.340 0.030 0.000 0.214 92 L C 1.877 178.781 176.870 0.056 0.000 1.097 92 L CA 1.361 56.190 54.840 -0.019 0.000 0.764 92 L CB -0.230 41.818 42.059 -0.020 0.000 0.900 92 L HN 0.375 nan 8.230 nan 0.000 0.436 93 G N -1.364 107.424 108.800 -0.020 0.000 3.651 93 G HA2 0.465 4.443 3.960 0.030 0.000 0.279 93 G HA3 0.465 4.443 3.960 0.030 0.000 0.279 93 G C 0.268 175.116 174.900 -0.087 0.000 1.024 93 G CA 0.320 45.343 45.100 -0.129 0.000 0.813 93 G HN 0.262 nan 8.290 nan 0.000 0.518 94 A N -0.562 122.244 122.820 -0.023 0.000 2.302 94 A HA 0.710 5.048 4.320 0.030 0.000 0.285 94 A C -0.379 177.216 177.584 0.019 0.000 1.105 94 A CA -0.422 51.612 52.037 -0.006 0.000 0.816 94 A CB 1.085 20.099 19.000 0.023 0.000 1.067 94 A HN 0.470 nan 8.150 nan 0.000 0.489 95 c N 0.781 119.389 118.600 0.014 0.000 3.171 95 c HA 0.646 5.234 4.570 0.030 0.000 0.308 95 c C 0.811 174.918 174.090 0.028 0.000 1.334 95 c CA 0.018 56.364 56.329 0.028 0.000 1.473 95 c CB 0.354 42.875 42.510 0.018 0.000 1.866 95 c HN 1.255 nan 8.230 nan 0.000 0.465 96 N N 1.164 119.890 118.700 0.043 0.000 1.156 96 N HA -0.246 4.512 4.740 0.030 0.000 0.125 96 N C -0.006 175.518 175.510 0.024 0.000 0.726 96 N CA 1.984 55.060 53.050 0.042 0.000 0.887 96 N CB -0.656 37.850 38.487 0.030 0.000 1.163 96 N HN 0.835 nan 8.380 nan 0.000 0.564 97 D N -0.715 119.693 120.400 0.015 0.000 2.317 97 D HA 0.028 4.686 4.640 0.030 0.000 0.211 97 D C 1.552 177.846 176.300 -0.010 0.000 0.966 97 D CA 1.212 55.211 54.000 -0.001 0.000 0.876 97 D CB -0.463 40.342 40.800 0.009 0.000 0.927 97 D HN 0.416 nan 8.370 nan 0.000 0.519 98 T N 0.966 115.520 114.554 0.000 0.000 2.812 98 T HA -0.085 4.283 4.350 0.030 0.000 0.264 98 T C 1.859 176.562 174.700 0.006 0.000 1.042 98 T CA 0.344 62.446 62.100 0.004 0.000 1.140 98 T CB -0.126 68.740 68.868 -0.002 0.000 0.870 98 T HN 0.067 nan 8.240 nan 0.000 0.445 99 L N 1.063 122.286 121.223 0.001 0.000 2.093 99 L HA 0.016 4.374 4.340 0.030 0.000 0.208 99 L C 2.409 179.221 176.870 -0.097 0.000 1.085 99 L CA 1.742 56.586 54.840 0.005 0.000 0.755 99 L CB -0.612 41.470 42.059 0.038 0.000 0.904 99 L HN 0.204 nan 8.230 nan 0.000 0.435 100 Q N -1.132 118.558 119.800 -0.184 0.000 2.062 100 Q HA -0.205 4.153 4.340 0.030 0.000 0.196 100 Q C 2.225 178.084 176.000 -0.236 0.000 0.967 100 Q CA 1.543 57.091 55.803 -0.424 0.000 0.832 100 Q CB -0.054 28.480 28.738 -0.339 0.000 0.899 100 Q HN 0.653 nan 8.270 nan 0.000 0.442 101 Q N 0.254 119.996 119.800 -0.096 0.000 2.061 101 Q HA -0.190 4.168 4.340 0.030 0.000 0.204 101 Q C 2.233 178.238 176.000 0.010 0.000 0.984 101 Q CA 1.546 57.327 55.803 -0.038 0.000 0.846 101 Q CB -0.146 28.593 28.738 0.002 0.000 0.902 101 Q HN 0.382 nan 8.270 nan 0.000 0.421 102 L N -0.177 121.096 121.223 0.082 0.000 2.012 102 L HA -0.243 4.115 4.340 0.030 0.000 0.210 102 L C 2.502 179.516 176.870 0.240 0.000 1.073 102 L CA 0.921 55.909 54.840 0.246 0.000 0.748 102 L CB -0.413 41.795 42.059 0.247 0.000 0.891 102 L HN 0.372 nan 8.230 nan 0.000 0.431 103 M N -0.742 118.933 119.600 0.126 0.000 2.213 103 M HA -0.178 4.320 4.480 0.030 0.000 0.263 103 M C 2.114 178.459 176.300 0.076 0.000 1.062 103 M CA 1.704 57.108 55.300 0.172 0.000 1.105 103 M CB -0.854 31.762 32.600 0.028 0.000 1.385 103 M HN 0.345 nan 8.290 nan 0.000 0.417 104 E N -0.494 119.694 120.200 -0.020 0.000 2.086 104 E HA -0.066 4.301 4.350 0.030 0.000 0.190 104 E C 2.174 178.721 176.600 -0.088 0.000 0.975 104 E CA 0.753 57.138 56.400 -0.027 0.000 0.813 104 E CB -0.052 29.627 29.700 -0.035 0.000 0.768 104 E HN 0.219 nan 8.360 nan 0.000 0.457 105 V N 0.968 120.788 119.914 -0.156 0.000 2.287 105 V HA -0.229 3.908 4.120 0.030 0.000 0.248 105 V C 1.662 177.437 176.094 -0.533 0.000 1.053 105 V CA 1.690 63.788 62.300 -0.336 0.000 1.027 105 V CB -0.444 31.092 31.823 -0.478 0.000 0.646 105 V HN 0.195 nan 8.190 nan 0.000 0.447 106 F N -0.004 119.705 119.950 -0.401 0.000 2.773 106 F HA 0.227 4.772 4.527 0.029 0.000 0.304 106 F C 1.290 176.692 175.800 -0.663 0.000 1.129 106 F CA -0.082 57.458 58.000 -0.767 0.000 1.378 106 F CB -0.082 38.097 39.000 -1.369 0.000 1.095 106 F HN 0.008 nan 8.300 nan 0.000 0.565 107 K N -1.525 118.743 120.400 -0.220 0.000 3.274 107 K HA -0.247 4.091 4.320 0.030 0.000 0.300 107 K C 0.653 177.288 176.600 0.059 0.000 1.230 107 K CA 0.631 56.886 56.287 -0.055 0.000 0.884 107 K CB -2.678 29.820 32.500 -0.003 0.000 1.242 107 K HN 0.302 nan 8.250 nan 0.000 0.467 108 F N 1.720 121.756 119.950 0.143 0.000 2.407 108 F HA -0.087 4.458 4.527 0.030 0.000 0.299 108 F C 2.254 178.146 175.800 0.152 0.000 1.097 108 F CA 1.406 59.488 58.000 0.135 0.000 1.422 108 F CB -0.426 38.661 39.000 0.144 0.000 1.067 108 F HN 0.203 nan 8.300 nan 0.000 0.539 109 D N -0.402 120.195 120.400 0.328 0.000 2.348 109 D HA -0.136 4.522 4.640 0.030 0.000 0.216 109 D C 1.560 177.988 176.300 0.212 0.000 0.970 109 D CA 1.385 55.570 54.000 0.309 0.000 0.889 109 D CB -1.231 39.755 40.800 0.309 0.000 0.912 109 D HN 0.353 nan 8.370 nan 0.000 0.524 110 T N -1.546 113.110 114.554 0.171 0.000 3.272 110 T HA 0.196 4.564 4.350 0.030 0.000 0.250 110 T C 1.014 175.779 174.700 0.107 0.000 1.082 110 T CA -0.461 61.709 62.100 0.116 0.000 0.968 110 T CB -0.787 68.130 68.868 0.081 0.000 1.015 110 T HN 0.160 nan 8.240 nan 0.000 0.563 111 I N 2.419 123.071 120.570 0.137 0.000 2.517 111 I HA 0.213 4.400 4.170 0.030 0.000 0.289 111 I C 0.122 176.304 176.117 0.108 0.000 1.149 111 I CA -0.702 60.663 61.300 0.108 0.000 1.189 111 I CB -0.019 38.061 38.000 0.133 0.000 1.641 111 I HN 0.135 nan 8.210 nan 0.000 0.560 112 S N 3.643 119.393 115.700 0.083 0.000 3.551 112 S HA -0.184 4.304 4.470 0.030 0.000 0.425 112 S C 1.200 175.838 174.600 0.063 0.000 1.149 112 S CA 0.856 59.096 58.200 0.067 0.000 0.912 112 S CB -0.151 63.079 63.200 0.050 0.000 0.641 112 S HN 0.789 nan 8.310 nan 0.000 0.481 113 E N -1.032 119.195 120.200 0.045 0.000 3.649 113 E HA -0.273 4.095 4.350 0.030 0.000 0.305 113 E C -0.201 176.425 176.600 0.043 0.000 0.760 113 E CA 1.392 57.808 56.400 0.026 0.000 1.038 113 E CB -0.520 29.195 29.700 0.024 0.000 1.531 113 E HN 0.506 nan 8.360 nan 0.000 0.459 114 K N 1.658 122.114 120.400 0.093 0.000 2.326 114 K HA 0.173 4.511 4.320 0.030 0.000 0.275 114 K C 0.246 176.905 176.600 0.097 0.000 1.018 114 K CA 0.268 56.638 56.287 0.139 0.000 0.962 114 K CB 0.720 33.381 32.500 0.268 0.000 0.953 114 K HN -0.053 nan 8.250 nan 0.000 0.475 115 T N 1.167 115.761 114.554 0.067 0.000 2.910 115 T HA 0.001 4.369 4.350 0.030 0.000 0.293 115 T C 1.663 176.412 174.700 0.082 0.000 1.015 115 T CA -0.153 61.974 62.100 0.045 0.000 1.094 115 T CB 0.775 69.656 68.868 0.021 0.000 0.968 115 T HN 0.620 nan 8.240 nan 0.000 0.521 116 S N 1.907 117.691 115.700 0.141 0.000 2.402 116 S HA -0.218 4.270 4.470 0.030 0.000 0.233 116 S C 1.696 176.344 174.600 0.080 0.000 1.030 116 S CA 1.622 59.921 58.200 0.165 0.000 1.003 116 S CB -0.409 62.953 63.200 0.270 0.000 0.813 116 S HN 0.896 nan 8.310 nan 0.000 0.477 117 D N 1.404 121.862 120.400 0.096 0.000 2.144 117 D HA -0.211 4.447 4.640 0.030 0.000 0.200 117 D C 1.935 178.236 176.300 0.002 0.000 0.978 117 D CA 1.185 55.263 54.000 0.130 0.000 0.833 117 D CB -0.740 40.111 40.800 0.084 0.000 0.961 117 D HN 0.586 nan 8.370 nan 0.000 0.470 118 Q N -0.187 119.537 119.800 -0.126 0.000 2.135 118 Q HA -0.131 4.227 4.340 0.030 0.000 0.204 118 Q C 2.343 177.939 176.000 -0.673 0.000 0.981 118 Q CA 0.863 56.416 55.803 -0.416 0.000 0.856 118 Q CB -0.187 28.348 28.738 -0.338 0.000 0.902 118 Q HN 0.242 nan 8.270 nan 0.000 0.425 119 I N 0.689 121.057 120.570 -0.337 0.000 2.145 119 I HA -0.345 3.843 4.170 0.030 0.000 0.244 119 I C 2.174 178.114 176.117 -0.295 0.000 1.075 119 I CA 1.730 62.862 61.300 -0.279 0.000 1.332 119 I CB -0.670 37.043 38.000 -0.479 0.000 1.033 119 I HN 0.321 nan 8.210 nan 0.000 0.410 120 H N -1.562 117.476 119.070 -0.054 0.000 2.421 120 H HA -0.188 4.385 4.556 0.030 0.000 0.298 120 H C 2.181 177.478 175.328 -0.052 0.000 1.087 120 H CA 1.670 57.726 56.048 0.014 0.000 1.330 120 H CB -0.637 29.147 29.762 0.036 0.000 1.388 120 H HN 0.348 nan 8.280 nan 0.000 0.526 121 F N 1.275 121.112 119.950 -0.188 0.000 2.075 121 F HA -0.172 4.373 4.527 0.031 0.000 0.297 121 F C 2.244 178.006 175.800 -0.063 0.000 1.113 121 F CA 1.172 59.054 58.000 -0.195 0.000 1.218 121 F CB -0.818 37.977 39.000 -0.341 0.000 0.984 121 F HN -0.052 nan 8.300 nan 0.000 0.472 122 F N -0.946 119.075 119.950 0.118 0.000 2.091 122 F HA -0.283 4.262 4.527 0.030 0.000 0.299 122 F C 2.521 178.285 175.800 -0.061 0.000 1.103 122 F CA 1.345 59.344 58.000 -0.001 0.000 1.228 122 F CB -1.121 37.887 39.000 0.014 0.000 0.984 122 F HN -0.001 nan 8.300 nan 0.000 0.477 123 F N 0.678 120.654 119.950 0.044 0.000 2.120 123 F HA -0.305 4.240 4.527 0.029 0.000 0.300 123 F C 2.500 178.235 175.800 -0.108 0.000 1.095 123 F CA 0.942 58.931 58.000 -0.018 0.000 1.249 123 F CB -0.267 38.727 39.000 -0.010 0.000 0.995 123 F HN -0.044 nan 8.300 nan 0.000 0.480 124 A N -0.188 122.631 122.820 -0.002 0.000 1.933 124 A HA -0.185 4.153 4.320 0.030 0.000 0.218 124 A C 2.155 179.668 177.584 -0.118 0.000 1.175 124 A CA 1.390 53.332 52.037 -0.159 0.000 0.628 124 A CB -0.435 18.378 19.000 -0.311 0.000 0.814 124 A HN 0.180 nan 8.150 nan 0.000 0.444 125 K N -0.442 119.853 120.400 -0.175 0.000 2.057 125 K HA -0.104 4.234 4.320 0.030 0.000 0.207 125 K C 1.926 178.508 176.600 -0.031 0.000 1.049 125 K CA 1.384 57.591 56.287 -0.133 0.000 0.931 125 K CB -0.910 31.514 32.500 -0.126 0.000 0.714 125 K HN 0.516 nan 8.250 nan 0.000 0.440 126 L N 1.633 122.861 121.223 0.009 0.000 2.046 126 L HA -0.140 4.218 4.340 0.030 0.000 0.208 126 L C 1.501 178.377 176.870 0.011 0.000 1.077 126 L CA 1.800 56.640 54.840 0.000 0.000 0.747 126 L CB -0.645 41.388 42.059 -0.043 0.000 0.896 126 L HN 0.180 nan 8.230 nan 0.000 0.432 127 N N -1.319 117.451 118.700 0.116 0.000 2.166 127 N HA -0.201 4.557 4.740 0.030 0.000 0.186 127 N C 1.846 177.419 175.510 0.105 0.000 1.019 127 N CA 1.388 54.542 53.050 0.173 0.000 0.856 127 N CB -0.310 38.386 38.487 0.348 0.000 0.993 127 N HN 0.439 nan 8.380 nan 0.000 0.426 128 c N 0.777 119.412 118.600 0.059 0.000 2.413 128 c HA -0.061 4.527 4.570 0.030 0.000 0.276 128 c C 2.666 176.766 174.090 0.016 0.000 1.236 128 c CA 0.690 57.044 56.329 0.042 0.000 1.735 128 c CB -0.929 41.579 42.510 -0.004 0.000 2.031 128 c HN 0.410 nan 8.230 nan 0.000 0.474 129 R N 0.602 121.091 120.500 -0.019 0.000 2.073 129 R HA -0.022 4.336 4.340 0.030 0.000 0.234 129 R C 2.085 178.339 176.300 -0.075 0.000 1.134 129 R CA 1.274 57.358 56.100 -0.027 0.000 0.952 129 R CB -0.778 29.510 30.300 -0.019 0.000 0.850 129 R HN 0.508 nan 8.270 nan 0.000 0.433 130 L N -1.000 120.101 121.223 -0.203 0.000 2.012 130 L HA -0.194 4.164 4.340 0.030 0.000 0.210 130 L C 0.858 177.496 176.870 -0.387 0.000 1.073 130 L CA 1.355 55.954 54.840 -0.401 0.000 0.748 130 L CB -0.259 41.317 42.059 -0.806 0.000 0.891 130 L HN 0.286 nan 8.230 nan 0.000 0.431 131 Y N -0.227 120.122 120.300 0.081 0.000 2.867 131 Y HA 0.137 4.705 4.550 0.029 0.000 0.351 131 Y C 1.802 177.741 175.900 0.065 0.000 1.046 131 Y CA -0.698 57.452 58.100 0.082 0.000 1.520 131 Y CB -0.464 38.044 38.460 0.080 0.000 1.337 131 Y HN 0.131 nan 8.280 nan 0.000 0.525 132 R N 1.826 122.392 120.500 0.109 0.000 2.140 132 R HA -0.287 4.071 4.340 0.030 0.000 0.250 132 R C 1.086 177.442 176.300 0.092 0.000 1.150 132 R CA 1.990 58.140 56.100 0.084 0.000 0.966 132 R CB -0.397 29.938 30.300 0.058 0.000 0.869 132 R HN 0.352 nan 8.270 nan 0.000 0.445 133 K N -0.026 120.438 120.400 0.106 0.000 3.192 133 K HA -0.181 4.157 4.320 0.030 0.000 0.278 133 K C -0.211 176.428 176.600 0.065 0.000 1.164 133 K CA 0.336 56.677 56.287 0.089 0.000 0.816 133 K CB -1.343 31.206 32.500 0.083 0.000 1.256 133 K HN 0.574 nan 8.250 nan 0.000 0.497 134 A N 0.665 123.523 122.820 0.063 0.000 2.275 134 A HA 0.297 4.635 4.320 0.030 0.000 0.282 134 A C 0.451 178.064 177.584 0.048 0.000 1.275 134 A CA 0.216 52.284 52.037 0.051 0.000 0.842 134 A CB 0.152 19.182 19.000 0.049 0.000 1.280 134 A HN 0.419 nan 8.150 nan 0.000 0.508 135 N N 0.259 118.984 118.700 0.042 0.000 3.210 135 N HA 0.075 4.833 4.740 0.030 0.000 0.314 135 N C -0.240 175.297 175.510 0.045 0.000 1.291 135 N CA 0.236 53.309 53.050 0.038 0.000 1.202 135 N CB -0.442 38.064 38.487 0.032 0.000 1.475 135 N HN 0.339 nan 8.380 nan 0.000 0.554 136 K N -0.920 119.512 120.400 0.053 0.000 2.209 136 K HA 0.218 4.556 4.320 0.030 0.000 0.238 136 K C 0.837 177.472 176.600 0.060 0.000 1.028 136 K CA -0.426 55.899 56.287 0.064 0.000 0.935 136 K CB 0.934 33.482 32.500 0.079 0.000 1.162 136 K HN 0.044 nan 8.250 nan 0.000 0.485 137 S N -0.768 114.975 115.700 0.071 0.000 2.514 137 S HA 0.106 4.594 4.470 0.030 0.000 0.223 137 S C 0.135 174.762 174.600 0.045 0.000 1.046 137 S CA -0.035 58.201 58.200 0.061 0.000 0.914 137 S CB 0.334 63.580 63.200 0.077 0.000 0.807 137 S HN 0.476 nan 8.310 nan 0.000 0.497 138 S N 1.886 117.629 115.700 0.072 0.000 2.541 138 S HA 0.418 4.906 4.470 0.030 0.000 0.283 138 S C -0.649 173.979 174.600 0.046 0.000 1.196 138 S CA -0.587 57.630 58.200 0.028 0.000 1.062 138 S CB 1.536 64.836 63.200 0.166 0.000 1.009 138 S HN 0.379 nan 8.310 nan 0.000 0.502 139 K N 2.412 122.787 120.400 -0.041 0.000 2.263 139 K HA 0.457 4.794 4.320 0.030 0.000 0.272 139 K C -1.594 175.116 176.600 0.183 0.000 1.033 139 K CA -0.605 55.720 56.287 0.063 0.000 0.884 139 K CB 0.467 32.995 32.500 0.046 0.000 1.107 139 K HN 0.405 nan 8.250 nan 0.000 0.460 140 L N 5.997 127.392 121.223 0.287 0.000 2.377 140 L HA 0.399 4.756 4.340 0.030 0.000 0.270 140 L C -1.625 175.510 176.870 0.441 0.000 0.991 140 L CA -0.560 54.529 54.840 0.415 0.000 0.851 140 L CB 1.611 43.902 42.059 0.388 0.000 1.218 140 L HN 0.374 nan 8.230 nan 0.000 0.420 141 V N 2.989 123.130 119.914 0.380 0.000 2.864 141 V HA 0.807 4.945 4.120 0.030 0.000 0.314 141 V C -0.311 175.763 176.094 -0.034 0.000 1.073 141 V CA -0.582 61.831 62.300 0.189 0.000 0.956 141 V CB 2.050 33.958 31.823 0.140 0.000 1.023 141 V HN 0.752 nan 8.190 nan 0.000 0.435 142 S N 1.550 117.010 115.700 -0.399 0.000 2.548 142 S HA 0.873 5.361 4.470 0.030 0.000 0.276 142 S C -0.906 173.526 174.600 -0.281 0.000 1.129 142 S CA 0.046 57.955 58.200 -0.486 0.000 0.931 142 S CB 1.622 64.112 63.200 -1.184 0.000 1.068 142 S HN 1.343 nan 8.310 nan 0.000 0.480 143 A N 3.987 126.735 122.820 -0.120 0.000 2.414 143 A HA 0.848 5.186 4.320 0.030 0.000 0.306 143 A C -1.118 176.595 177.584 0.214 0.000 1.054 143 A CA -0.811 51.246 52.037 0.033 0.000 0.724 143 A CB 1.205 20.173 19.000 -0.054 0.000 1.267 143 A HN 0.764 nan 8.150 nan 0.000 0.418 144 N N 0.898 119.724 118.700 0.211 0.000 2.240 144 N HA 0.714 5.472 4.740 0.030 0.000 0.302 144 N C -0.873 174.581 175.510 -0.094 0.000 1.106 144 N CA -0.518 52.583 53.050 0.084 0.000 0.778 144 N CB 2.481 40.949 38.487 -0.033 0.000 1.431 144 N HN 0.793 nan 8.380 nan 0.000 0.479 145 R N 1.019 121.305 120.500 -0.357 0.000 2.604 145 R HA 0.407 4.765 4.340 0.030 0.000 0.261 145 R C -1.747 174.075 176.300 -0.797 0.000 1.080 145 R CA -0.549 55.101 56.100 -0.750 0.000 0.917 145 R CB 1.267 30.689 30.300 -1.464 0.000 1.252 145 R HN 0.454 nan 8.270 nan 0.000 0.456 146 L N 4.387 125.131 121.223 -0.799 0.000 2.282 146 L HA 0.503 4.861 4.340 0.030 0.000 0.288 146 L C -0.908 175.512 176.870 -0.749 0.000 1.033 146 L CA -0.526 53.936 54.840 -0.630 0.000 0.807 146 L CB 1.234 42.986 42.059 -0.512 0.000 1.209 146 L HN 0.560 nan 8.230 nan 0.000 0.423 147 F N 1.630 121.454 119.950 -0.210 0.000 2.311 147 F HA 0.466 5.011 4.527 0.029 0.000 0.371 147 F C 0.916 176.731 175.800 0.025 0.000 1.083 147 F CA -0.614 57.311 58.000 -0.125 0.000 1.113 147 F CB 1.586 40.584 39.000 -0.003 0.000 1.349 147 F HN 0.452 nan 8.300 nan 0.000 0.470 148 G N 1.593 110.395 108.800 0.003 0.000 2.410 148 G HA2 0.165 4.143 3.960 0.030 0.000 0.330 148 G HA3 0.165 4.143 3.960 0.030 0.000 0.330 148 G C -1.208 173.831 174.900 0.232 0.000 1.142 148 G CA -0.547 44.651 45.100 0.165 0.000 0.902 148 G HN 0.443 nan 8.290 nan 0.000 0.491 149 D N 0.768 121.423 120.400 0.425 0.000 2.425 149 D HA -0.020 4.637 4.640 0.030 0.000 0.247 149 D C 1.667 178.054 176.300 0.146 0.000 1.147 149 D CA -0.164 53.958 54.000 0.204 0.000 0.879 149 D CB 1.040 42.031 40.800 0.318 0.000 1.179 149 D HN 0.569 nan 8.370 nan 0.000 0.456 150 K N 1.489 121.901 120.400 0.021 0.000 2.160 150 K HA -0.221 4.117 4.320 0.030 0.000 0.206 150 K C 1.685 178.315 176.600 0.049 0.000 1.047 150 K CA 1.765 58.068 56.287 0.027 0.000 0.930 150 K CB -0.242 32.245 32.500 -0.021 0.000 0.720 150 K HN 0.328 nan 8.250 nan 0.000 0.450 151 S N 1.355 117.081 115.700 0.044 0.000 2.383 151 S HA -0.050 4.438 4.470 0.030 0.000 0.227 151 S C 1.225 175.831 174.600 0.011 0.000 1.026 151 S CA 0.145 58.360 58.200 0.026 0.000 0.981 151 S CB -0.658 62.556 63.200 0.024 0.000 0.818 151 S HN 0.254 nan 8.310 nan 0.000 0.472 152 L N 2.187 123.417 121.223 0.013 0.000 2.476 152 L HA 0.273 4.631 4.340 0.030 0.000 0.264 152 L C 0.364 177.165 176.870 -0.116 0.000 1.224 152 L CA -0.038 54.732 54.840 -0.116 0.000 0.821 152 L CB 0.325 42.215 42.059 -0.283 0.000 1.101 152 L HN 0.360 nan 8.230 nan 0.000 0.488 153 T N -1.325 113.087 114.554 -0.237 0.000 2.864 153 T HA 0.510 4.878 4.350 0.030 0.000 0.310 153 T C -0.542 174.015 174.700 -0.239 0.000 1.040 153 T CA -0.604 61.422 62.100 -0.123 0.000 0.977 153 T CB 0.195 69.019 68.868 -0.073 0.000 0.976 153 T HN 0.098 nan 8.240 nan 0.000 0.459 154 F N 2.663 122.627 119.950 0.023 0.000 2.389 154 F HA 0.389 4.934 4.527 0.030 0.000 0.337 154 F C 1.221 177.052 175.800 0.051 0.000 1.112 154 F CA -0.919 57.110 58.000 0.048 0.000 1.192 154 F CB 0.683 39.739 39.000 0.094 0.000 1.185 154 F HN 0.571 nan 8.300 nan 0.000 0.552 155 N N 2.253 121.083 118.700 0.218 0.000 2.357 155 N HA -0.109 4.649 4.740 0.030 0.000 0.257 155 N C 0.839 176.450 175.510 0.168 0.000 1.250 155 N CA 0.474 53.614 53.050 0.150 0.000 0.862 155 N CB 0.466 39.036 38.487 0.139 0.000 1.066 155 N HN 0.704 nan 8.380 nan 0.000 0.468 156 E N 1.853 122.111 120.200 0.096 0.000 2.110 156 E HA -0.156 4.212 4.350 0.030 0.000 0.193 156 E C 1.055 177.686 176.600 0.051 0.000 0.988 156 E CA 1.526 57.965 56.400 0.064 0.000 0.804 156 E CB -0.021 29.700 29.700 0.036 0.000 0.745 156 E HN 0.681 nan 8.360 nan 0.000 0.458 157 T N 0.297 114.889 114.554 0.064 0.000 2.770 157 T HA -0.162 4.206 4.350 0.030 0.000 0.263 157 T C 1.563 176.298 174.700 0.059 0.000 1.039 157 T CA 1.018 63.147 62.100 0.048 0.000 1.142 157 T CB -0.379 68.518 68.868 0.047 0.000 0.868 157 T HN 0.239 nan 8.240 nan 0.000 0.435 158 Y N 1.896 122.189 120.300 -0.011 0.000 2.165 158 Y HA -0.207 4.361 4.550 0.030 0.000 0.286 158 Y C 2.624 178.497 175.900 -0.045 0.000 1.155 158 Y CA 1.818 59.902 58.100 -0.027 0.000 1.164 158 Y CB -0.508 37.957 38.460 0.009 0.000 0.978 158 Y HN 0.231 nan 8.280 nan 0.000 0.513 159 Q N -0.129 119.619 119.800 -0.086 0.000 2.020 159 Q HA -0.219 4.139 4.340 0.030 0.000 0.202 159 Q C 1.768 177.643 176.000 -0.210 0.000 0.982 159 Q CA 2.085 57.765 55.803 -0.206 0.000 0.838 159 Q CB -0.192 28.513 28.738 -0.055 0.000 0.899 159 Q HN 0.464 nan 8.270 nan 0.000 0.423 160 D N 0.417 120.749 120.400 -0.113 0.000 2.104 160 D HA -0.178 4.480 4.640 0.030 0.000 0.194 160 D C 1.899 178.131 176.300 -0.113 0.000 0.994 160 D CA 1.122 55.065 54.000 -0.094 0.000 0.830 160 D CB -0.203 40.568 40.800 -0.049 0.000 0.959 160 D HN 0.304 nan 8.370 nan 0.000 0.452 161 I N 0.744 121.244 120.570 -0.117 0.000 2.252 161 I HA -0.153 4.035 4.170 0.030 0.000 0.245 161 I C 2.293 178.332 176.117 -0.130 0.000 1.102 161 I CA 0.831 62.066 61.300 -0.108 0.000 1.385 161 I CB -1.117 36.830 38.000 -0.089 0.000 1.064 161 I HN -0.105 nan 8.210 nan 0.000 0.414 162 S N 0.335 115.881 115.700 -0.257 0.000 2.383 162 S HA -0.242 4.246 4.470 0.030 0.000 0.229 162 S C 1.944 176.471 174.600 -0.122 0.000 1.030 162 S CA 1.588 59.641 58.200 -0.246 0.000 1.002 162 S CB -0.233 62.608 63.200 -0.599 0.000 0.829 162 S HN 0.529 nan 8.310 nan 0.000 0.467 163 E N 0.329 120.430 120.200 -0.165 0.000 2.112 163 E HA -0.074 4.294 4.350 0.030 0.000 0.190 163 E C 2.062 178.607 176.600 -0.093 0.000 0.979 163 E CA 0.529 56.853 56.400 -0.126 0.000 0.814 163 E CB -0.086 29.532 29.700 -0.136 0.000 0.762 163 E HN 0.339 nan 8.360 nan 0.000 0.460 164 L N 0.400 121.567 121.223 -0.093 0.000 2.072 164 L HA -0.070 4.288 4.340 0.030 0.000 0.205 164 L C 2.083 178.877 176.870 -0.127 0.000 1.079 164 L CA 1.344 56.132 54.840 -0.086 0.000 0.752 164 L CB -0.260 41.759 42.059 -0.066 0.000 0.906 164 L HN 0.032 nan 8.230 nan 0.000 0.436 165 V N -1.515 118.289 119.914 -0.182 0.000 2.599 165 V HA -0.147 3.991 4.120 0.030 0.000 0.245 165 V C 1.464 177.179 176.094 -0.631 0.000 1.046 165 V CA 1.343 63.398 62.300 -0.409 0.000 1.065 165 V CB -0.453 31.071 31.823 -0.499 0.000 0.703 165 V HN 0.461 nan 8.190 nan 0.000 0.464 166 Y N -0.204 120.019 120.300 -0.129 0.000 2.481 166 Y HA 0.502 5.070 4.550 0.030 0.000 0.247 166 Y C 1.881 177.709 175.900 -0.120 0.000 1.151 166 Y CA 0.345 58.363 58.100 -0.137 0.000 1.238 166 Y CB 0.414 38.755 38.460 -0.198 0.000 1.179 166 Y HN 0.251 nan 8.280 nan 0.000 0.524 167 G N 0.952 109.741 108.800 -0.018 0.000 2.175 167 G HA2 -0.307 3.671 3.960 0.030 0.000 0.265 167 G HA3 -0.307 3.671 3.960 0.030 0.000 0.265 167 G C 0.379 175.246 174.900 -0.056 0.000 0.979 167 G CA 0.183 45.262 45.100 -0.035 0.000 0.663 167 G HN 0.624 nan 8.290 nan 0.000 0.533 168 A N 0.331 123.103 122.820 -0.080 0.000 2.396 168 A HA 0.590 4.928 4.320 0.030 0.000 0.279 168 A C 0.742 178.178 177.584 -0.246 0.000 1.165 168 A CA 0.154 52.083 52.037 -0.181 0.000 0.824 168 A CB 0.353 19.212 19.000 -0.234 0.000 1.100 168 A HN 0.398 nan 8.150 nan 0.000 0.516 169 K N 1.765 121.999 120.400 -0.277 0.000 2.087 169 K HA 0.383 4.721 4.320 0.030 0.000 0.255 169 K C -0.712 175.643 176.600 -0.408 0.000 0.988 169 K CA -0.663 55.452 56.287 -0.286 0.000 0.915 169 K CB 1.411 33.777 32.500 -0.223 0.000 1.043 169 K HN 0.611 nan 8.250 nan 0.000 0.457 170 L N 3.224 124.234 121.223 -0.355 0.000 2.283 170 L HA 0.214 4.571 4.340 0.030 0.000 0.281 170 L C -0.741 175.932 176.870 -0.329 0.000 1.033 170 L CA -0.194 54.407 54.840 -0.399 0.000 0.848 170 L CB 1.006 42.853 42.059 -0.354 0.000 1.226 170 L HN 0.702 nan 8.230 nan 0.000 0.429 171 Q N 6.869 126.436 119.800 -0.389 0.000 2.257 171 Q HA 0.496 4.854 4.340 0.030 0.000 0.255 171 Q C -2.426 173.489 176.000 -0.141 0.000 0.920 171 Q CA -1.717 53.944 55.803 -0.236 0.000 0.927 171 Q CB 1.869 30.473 28.738 -0.224 0.000 1.229 171 Q HN 0.433 nan 8.270 nan 0.000 0.433 172 P HA 0.238 nan 4.420 nan 0.000 0.286 172 P C -1.108 176.116 177.300 -0.126 0.000 1.269 172 P CA -0.009 63.042 63.100 -0.081 0.000 0.787 172 P CB 0.746 32.417 31.700 -0.048 0.000 0.920 173 L N 2.009 123.085 121.223 -0.245 0.000 2.327 173 L HA 0.464 4.822 4.340 0.030 0.000 0.258 173 L C -0.080 176.521 176.870 -0.447 0.000 1.024 173 L CA -0.783 53.812 54.840 -0.408 0.000 0.825 173 L CB 2.258 43.907 42.059 -0.682 0.000 1.386 173 L HN 0.186 nan 8.230 nan 0.000 0.417 174 D N 0.356 120.549 120.400 -0.346 0.000 2.518 174 D HA 0.242 4.900 4.640 0.030 0.000 0.230 174 D C 0.640 176.852 176.300 -0.146 0.000 1.138 174 D CA -0.043 53.841 54.000 -0.192 0.000 0.964 174 D CB 0.253 40.996 40.800 -0.096 0.000 1.011 174 D HN 0.256 nan 8.370 nan 0.000 0.517 175 F N 1.332 121.287 119.950 0.008 0.000 2.113 175 F HA -0.086 4.459 4.527 0.030 0.000 0.297 175 F C 2.331 178.132 175.800 0.002 0.000 1.103 175 F CA 0.533 58.533 58.000 0.001 0.000 1.248 175 F CB 0.142 39.150 39.000 0.012 0.000 0.999 175 F HN 0.156 nan 8.300 nan 0.000 0.475 176 K N 0.141 120.656 120.400 0.191 0.000 2.000 176 K HA -0.211 4.127 4.320 0.030 0.000 0.218 176 K C 1.967 178.608 176.600 0.068 0.000 1.053 176 K CA 1.867 58.218 56.287 0.108 0.000 0.946 176 K CB -0.196 32.350 32.500 0.076 0.000 0.723 176 K HN 0.175 nan 8.250 nan 0.000 0.446 177 E N 0.253 120.480 120.200 0.044 0.000 2.057 177 E HA 0.001 4.369 4.350 0.030 0.000 0.190 177 E C 0.339 176.953 176.600 0.024 0.000 0.969 177 E CA 0.742 57.158 56.400 0.026 0.000 0.812 177 E CB -0.082 29.624 29.700 0.011 0.000 0.777 177 E HN 0.350 nan 8.360 nan 0.000 0.455 178 N N 1.132 119.841 118.700 0.015 0.000 3.194 178 N HA 0.323 5.081 4.740 0.030 0.000 0.271 178 N C 0.433 175.961 175.510 0.030 0.000 1.308 178 N CA -0.097 52.958 53.050 0.008 0.000 1.042 178 N CB 1.338 39.814 38.487 -0.019 0.000 1.310 178 N HN 0.012 nan 8.380 nan 0.000 0.502 179 A N 1.149 124.010 122.820 0.068 0.000 1.855 179 A HA -0.193 4.145 4.320 0.030 0.000 0.215 179 A C 2.128 179.753 177.584 0.068 0.000 1.191 179 A CA 1.309 53.417 52.037 0.119 0.000 0.613 179 A CB -0.260 18.799 19.000 0.098 0.000 0.829 179 A HN 0.423 nan 8.150 nan 0.000 0.442 180 E N -0.207 120.011 120.200 0.030 0.000 2.118 180 E HA -0.250 4.118 4.350 0.030 0.000 0.195 180 E C 2.126 178.722 176.600 -0.006 0.000 0.992 180 E CA 1.815 58.220 56.400 0.008 0.000 0.804 180 E CB -0.276 29.425 29.700 0.001 0.000 0.741 180 E HN 0.741 nan 8.360 nan 0.000 0.458 181 Q N -0.819 118.973 119.800 -0.012 0.000 2.172 181 Q HA -0.062 4.296 4.340 0.030 0.000 0.200 181 Q C 2.000 177.966 176.000 -0.056 0.000 0.964 181 Q CA 1.400 57.184 55.803 -0.032 0.000 0.855 181 Q CB -0.010 28.707 28.738 -0.035 0.000 0.918 181 Q HN 0.182 nan 8.270 nan 0.000 0.444 182 S N 0.434 116.101 115.700 -0.056 0.000 2.368 182 S HA -0.127 4.361 4.470 0.030 0.000 0.224 182 S C 1.767 176.315 174.600 -0.088 0.000 1.029 182 S CA 1.136 59.268 58.200 -0.113 0.000 0.988 182 S CB -0.244 62.882 63.200 -0.123 0.000 0.838 182 S HN 0.393 nan 8.310 nan 0.000 0.462 183 R N 1.285 121.777 120.500 -0.014 0.000 2.091 183 R HA -0.094 4.264 4.340 0.030 0.000 0.238 183 R C 2.234 178.491 176.300 -0.071 0.000 1.136 183 R CA 1.454 57.533 56.100 -0.035 0.000 0.959 183 R CB -0.448 29.845 30.300 -0.012 0.000 0.856 183 R HN 0.374 nan 8.270 nan 0.000 0.437 184 A N 0.462 123.248 122.820 -0.057 0.000 1.969 184 A HA -0.004 4.333 4.320 0.030 0.000 0.218 184 A C 2.296 179.845 177.584 -0.059 0.000 1.169 184 A CA 1.365 53.372 52.037 -0.049 0.000 0.635 184 A CB -0.543 18.436 19.000 -0.035 0.000 0.810 184 A HN 0.545 nan 8.150 nan 0.000 0.445 185 A N 0.153 122.916 122.820 -0.094 0.000 1.873 185 A HA -0.058 4.280 4.320 0.030 0.000 0.215 185 A C 2.107 179.608 177.584 -0.138 0.000 1.186 185 A CA 1.472 53.451 52.037 -0.097 0.000 0.616 185 A CB -0.560 18.361 19.000 -0.132 0.000 0.823 185 A HN 0.478 nan 8.150 nan 0.000 0.442 186 I N -0.078 120.292 120.570 -0.332 0.000 2.142 186 I HA -0.298 3.890 4.170 0.030 0.000 0.240 186 I C 2.307 178.398 176.117 -0.044 0.000 1.078 186 I CA 1.663 62.691 61.300 -0.454 0.000 1.343 186 I CB -0.626 36.998 38.000 -0.626 0.000 1.046 186 I HN 0.447 nan 8.210 nan 0.000 0.405 187 N N 0.628 119.301 118.700 -0.046 0.000 2.094 187 N HA -0.270 4.488 4.740 0.030 0.000 0.191 187 N C 1.917 177.449 175.510 0.037 0.000 1.023 187 N CA 1.203 54.257 53.050 0.005 0.000 0.857 187 N CB -0.110 38.364 38.487 -0.022 0.000 1.013 187 N HN 0.304 nan 8.380 nan 0.000 0.426 188 K N 0.088 120.512 120.400 0.039 0.000 2.097 188 K HA -0.186 4.152 4.320 0.030 0.000 0.206 188 K C 1.861 178.515 176.600 0.090 0.000 1.049 188 K CA 0.978 57.290 56.287 0.042 0.000 0.933 188 K CB -0.111 32.412 32.500 0.037 0.000 0.717 188 K HN 0.273 nan 8.250 nan 0.000 0.442 189 W N 0.844 122.136 121.300 -0.013 0.000 2.379 189 W HA -0.173 4.506 4.660 0.032 0.000 0.307 189 W C 1.669 178.205 176.519 0.028 0.000 1.200 189 W CA 1.184 58.551 57.345 0.038 0.000 1.297 189 W CB -0.261 29.293 29.460 0.158 0.000 1.140 189 W HN -0.195 nan 8.180 nan 0.000 0.507 190 V N -0.076 119.969 119.914 0.217 0.000 2.343 190 V HA -0.324 3.814 4.120 0.030 0.000 0.247 190 V C 2.461 178.486 176.094 -0.114 0.000 1.051 190 V CA 2.115 64.440 62.300 0.041 0.000 1.036 190 V CB -1.441 30.471 31.823 0.149 0.000 0.654 190 V HN 0.303 nan 8.190 nan 0.000 0.451 191 S N 0.680 116.336 115.700 -0.074 0.000 2.359 191 S HA -0.317 4.171 4.470 0.030 0.000 0.223 191 S C 2.146 176.634 174.600 -0.187 0.000 1.039 191 S CA 2.263 60.397 58.200 -0.110 0.000 1.042 191 S CB -0.674 62.479 63.200 -0.077 0.000 0.915 191 S HN 0.735 nan 8.310 nan 0.000 0.439 192 N N 0.781 119.350 118.700 -0.218 0.000 2.120 192 N HA -0.120 4.638 4.740 0.030 0.000 0.188 192 N C 1.257 176.544 175.510 -0.371 0.000 1.024 192 N CA 1.205 54.093 53.050 -0.271 0.000 0.852 192 N CB -0.298 38.038 38.487 -0.252 0.000 1.003 192 N HN 0.295 nan 8.380 nan 0.000 0.424 193 K N 0.157 120.260 120.400 -0.494 0.000 2.486 193 K HA 0.016 4.354 4.320 0.030 0.000 0.194 193 K C 0.963 177.362 176.600 -0.335 0.000 1.033 193 K CA 0.776 56.761 56.287 -0.504 0.000 1.004 193 K CB -0.109 31.928 32.500 -0.772 0.000 0.798 193 K HN 0.492 nan 8.250 nan 0.000 0.495 194 T N -1.597 112.789 114.554 -0.280 0.000 3.296 194 T HA 0.149 4.517 4.350 0.030 0.000 0.285 194 T C -0.171 174.341 174.700 -0.314 0.000 1.014 194 T CA -0.421 61.591 62.100 -0.146 0.000 0.920 194 T CB 0.208 69.090 68.868 0.025 0.000 1.143 194 T HN -0.049 nan 8.240 nan 0.000 0.522 195 E N 1.039 120.932 120.200 -0.513 0.000 2.365 195 E HA -0.260 4.108 4.350 0.030 0.000 0.237 195 E C 1.274 177.717 176.600 -0.262 0.000 1.238 195 E CA 1.240 57.377 56.400 -0.438 0.000 0.718 195 E CB -2.059 27.271 29.700 -0.616 0.000 1.218 195 E HN 1.250 nan 8.360 nan 0.000 0.387 196 G N -0.199 108.467 108.800 -0.223 0.000 2.184 196 G HA2 -0.421 3.557 3.960 0.030 0.000 0.264 196 G HA3 -0.421 3.557 3.960 0.030 0.000 0.264 196 G C 0.991 175.750 174.900 -0.235 0.000 0.975 196 G CA 0.612 45.600 45.100 -0.187 0.000 0.642 196 G HN 0.293 nan 8.290 nan 0.000 0.536 197 R N -0.302 120.027 120.500 -0.286 0.000 2.161 197 R HA 0.205 4.563 4.340 0.030 0.000 0.213 197 R C 1.020 177.152 176.300 -0.281 0.000 1.055 197 R CA 0.646 56.420 56.100 -0.544 0.000 0.996 197 R CB -0.014 29.755 30.300 -0.887 0.000 0.901 197 R HN 0.455 nan 8.270 nan 0.000 0.456 198 I N 2.147 122.653 120.570 -0.108 0.000 2.337 198 I HA 0.163 4.351 4.170 0.030 0.000 0.285 198 I C 0.797 176.895 176.117 -0.032 0.000 1.041 198 I CA -0.201 61.087 61.300 -0.019 0.000 1.199 198 I CB 1.070 39.090 38.000 0.033 0.000 1.370 198 I HN -0.088 nan 8.210 nan 0.000 0.470 199 T N 3.438 117.976 114.554 -0.028 0.000 3.306 199 T HA 0.040 4.408 4.350 0.030 0.000 0.187 199 T C 0.552 175.242 174.700 -0.015 0.000 0.759 199 T CA 0.314 62.397 62.100 -0.029 0.000 2.541 199 T CB 0.101 68.951 68.868 -0.031 0.000 1.975 199 T HN 0.458 nan 8.240 nan 0.000 0.370 200 D N 3.057 123.447 120.400 -0.017 0.000 2.662 200 D HA 0.117 4.775 4.640 0.030 0.000 0.228 200 D C 1.783 178.065 176.300 -0.031 0.000 1.093 200 D CA -0.006 53.979 54.000 -0.024 0.000 1.075 200 D CB 0.288 41.071 40.800 -0.028 0.000 1.122 200 D HN 0.251 nan 8.370 nan 0.000 0.475 201 V N -0.699 119.205 119.914 -0.016 0.000 2.282 201 V HA -0.196 3.942 4.120 0.030 0.000 0.249 201 V C 1.173 177.225 176.094 -0.070 0.000 1.057 201 V CA 1.087 63.376 62.300 -0.018 0.000 1.032 201 V CB -0.497 31.342 31.823 0.027 0.000 0.645 201 V HN 0.234 nan 8.190 nan 0.000 0.447 202 I N 2.630 123.160 120.570 -0.067 0.000 2.297 202 I HA 0.378 4.566 4.170 0.030 0.000 0.291 202 I C -2.383 173.672 176.117 -0.104 0.000 1.033 202 I CA -2.001 59.236 61.300 -0.104 0.000 1.253 202 I CB 1.138 39.094 38.000 -0.074 0.000 1.396 202 I HN 0.169 nan 8.210 nan 0.000 0.476 203 P HA 0.029 nan 4.420 nan 0.000 0.272 203 P C 0.825 178.079 177.300 -0.077 0.000 1.230 203 P CA -0.245 62.791 63.100 -0.107 0.000 0.788 203 P CB 0.702 32.318 31.700 -0.139 0.000 0.949 204 S N 0.938 116.607 115.700 -0.052 0.000 2.440 204 S HA -0.245 4.243 4.470 0.030 0.000 0.238 204 S C 1.471 176.051 174.600 -0.032 0.000 1.010 204 S CA 1.637 59.816 58.200 -0.036 0.000 0.972 204 S CB -0.943 62.242 63.200 -0.024 0.000 0.774 204 S HN 0.593 nan 8.310 nan 0.000 0.501 205 E N 3.252 123.427 120.200 -0.041 0.000 2.008 205 E HA 0.269 4.637 4.350 0.030 0.000 0.191 205 E C 1.281 177.862 176.600 -0.032 0.000 0.986 205 E CA 0.728 57.110 56.400 -0.030 0.000 0.807 205 E CB -1.178 28.505 29.700 -0.028 0.000 0.766 205 E HN 0.609 nan 8.360 nan 0.000 0.450 206 A N 1.187 123.976 122.820 -0.052 0.000 2.454 206 A HA 0.257 4.595 4.320 0.030 0.000 0.256 206 A C 0.471 178.023 177.584 -0.053 0.000 1.132 206 A CA 0.482 52.489 52.037 -0.049 0.000 0.810 206 A CB -0.495 18.463 19.000 -0.070 0.000 1.083 206 A HN 0.557 nan 8.150 nan 0.000 0.516 207 I N -0.138 120.382 120.570 -0.083 0.000 8.342 207 I HA -0.291 3.897 4.170 0.030 0.000 0.126 207 I C 0.761 176.846 176.117 -0.054 0.000 1.849 207 I CA 0.661 61.885 61.300 -0.126 0.000 2.049 207 I CB -1.221 36.741 38.000 -0.063 0.000 3.803 207 I HN 1.076 nan 8.210 nan 0.000 0.173 208 N N 4.839 123.500 118.700 -0.065 0.000 2.927 208 N HA 0.296 5.054 4.740 0.030 0.000 0.156 208 N C 0.557 176.089 175.510 0.038 0.000 1.474 208 N CA -0.029 53.020 53.050 -0.002 0.000 1.124 208 N CB 0.631 39.116 38.487 -0.004 0.000 1.132 208 N HN 0.563 nan 8.380 nan 0.000 0.444 209 E N -0.625 119.590 120.200 0.025 0.000 2.614 209 E HA 0.283 4.651 4.350 0.030 0.000 0.201 209 E C 1.346 177.968 176.600 0.037 0.000 0.889 209 E CA -0.051 56.384 56.400 0.058 0.000 1.564 209 E CB 0.137 29.865 29.700 0.048 0.000 1.623 209 E HN 0.080 nan 8.360 nan 0.000 0.898 210 L N 1.130 122.356 121.223 0.006 0.000 2.376 210 L HA 0.107 4.465 4.340 0.030 0.000 0.219 210 L C 0.604 177.445 176.870 -0.049 0.000 1.133 210 L CA 1.101 55.941 54.840 -0.001 0.000 0.816 210 L CB -0.704 41.363 42.059 0.014 0.000 0.933 210 L HN -0.059 nan 8.230 nan 0.000 0.449 211 T N 0.129 114.616 114.554 -0.112 0.000 2.752 211 T HA 0.219 4.587 4.350 0.030 0.000 0.295 211 T C 1.207 175.776 174.700 -0.219 0.000 0.923 211 T CA 0.299 62.233 62.100 -0.277 0.000 1.112 211 T CB 1.260 69.814 68.868 -0.522 0.000 0.884 211 T HN 0.129 nan 8.240 nan 0.000 0.525 212 V N 2.537 122.382 119.914 -0.115 0.000 3.572 212 V HA 0.591 4.729 4.120 0.030 0.000 0.260 212 V C -0.067 176.202 176.094 0.291 0.000 1.324 212 V CA -0.061 62.319 62.300 0.134 0.000 1.068 212 V CB 0.153 32.029 31.823 0.088 0.000 0.837 212 V HN 0.534 nan 8.190 nan 0.000 0.450 213 L N 0.786 122.057 121.223 0.079 0.000 2.526 213 L HA 0.765 5.123 4.340 0.030 0.000 0.263 213 L C -1.377 175.506 176.870 0.022 0.000 0.943 213 L CA -0.405 54.540 54.840 0.175 0.000 0.859 213 L CB 2.309 44.489 42.059 0.201 0.000 1.313 213 L HN -0.079 nan 8.230 nan 0.000 0.406 214 V N 5.898 125.901 119.914 0.147 0.000 2.350 214 V HA 0.450 4.588 4.120 0.030 0.000 0.285 214 V C -0.151 176.020 176.094 0.129 0.000 1.014 214 V CA -0.461 61.910 62.300 0.120 0.000 0.831 214 V CB 1.446 33.401 31.823 0.220 0.000 1.000 214 V HN 0.744 nan 8.190 nan 0.000 0.433 215 L N 6.312 127.540 121.223 0.008 0.000 2.325 215 L HA 0.830 5.188 4.340 0.030 0.000 0.279 215 L C -1.030 175.822 176.870 -0.029 0.000 1.054 215 L CA -0.178 54.620 54.840 -0.069 0.000 0.804 215 L CB 1.638 43.613 42.059 -0.140 0.000 1.200 215 L HN 0.448 nan 8.230 nan 0.000 0.436 216 V N 3.845 123.728 119.914 -0.051 0.000 2.777 216 V HA 0.362 4.500 4.120 0.030 0.000 0.306 216 V C -1.004 175.126 176.094 0.060 0.000 1.112 216 V CA -0.754 61.577 62.300 0.052 0.000 0.917 216 V CB 2.192 34.141 31.823 0.210 0.000 1.018 216 V HN 0.873 nan 8.190 nan 0.000 0.426 217 N N 2.221 120.971 118.700 0.083 0.000 2.314 217 N HA 0.818 5.576 4.740 0.030 0.000 0.304 217 N C -0.602 174.991 175.510 0.138 0.000 1.073 217 N CA -0.120 52.983 53.050 0.089 0.000 0.822 217 N CB 2.263 40.767 38.487 0.028 0.000 1.280 217 N HN 0.848 nan 8.380 nan 0.000 0.489 218 T N 0.361 114.992 114.554 0.128 0.000 2.916 218 T HA 0.696 5.064 4.350 0.030 0.000 0.292 218 T C -0.400 174.345 174.700 0.075 0.000 1.055 218 T CA -0.748 61.411 62.100 0.099 0.000 1.009 218 T CB 0.806 69.692 68.868 0.030 0.000 1.118 218 T HN 0.396 nan 8.240 nan 0.000 0.497 219 I N 1.499 122.155 120.570 0.144 0.000 2.644 219 I HA 0.452 4.640 4.170 0.030 0.000 0.291 219 I C -1.873 174.468 176.117 0.375 0.000 1.180 219 I CA -1.036 60.380 61.300 0.193 0.000 1.040 219 I CB 2.587 40.670 38.000 0.139 0.000 1.255 219 I HN 0.830 nan 8.210 nan 0.000 0.422 220 Y N 7.068 127.522 120.300 0.255 0.000 2.421 220 Y HA 0.636 5.203 4.550 0.028 0.000 0.339 220 Y C -1.924 174.194 175.900 0.363 0.000 0.996 220 Y CA -0.968 57.301 58.100 0.281 0.000 1.046 220 Y CB 1.834 40.352 38.460 0.095 0.000 1.226 220 Y HN 0.453 nan 8.280 nan 0.000 0.445 221 F N 6.498 126.111 119.950 -0.560 0.000 2.556 221 F HA 0.700 5.245 4.527 0.030 0.000 0.314 221 F C -1.736 173.680 175.800 -0.641 0.000 1.106 221 F CA -0.708 57.064 58.000 -0.381 0.000 0.911 221 F CB 1.536 40.513 39.000 -0.039 0.000 1.190 221 F HN 0.489 nan 8.300 nan 0.000 0.448 222 K N 4.049 123.526 120.400 -1.538 0.000 2.553 222 K HA 0.732 5.070 4.320 0.030 0.000 0.250 222 K C -1.363 174.367 176.600 -1.450 0.000 0.953 222 K CA -0.676 54.816 56.287 -1.326 0.000 0.800 222 K CB 2.019 34.223 32.500 -0.492 0.000 1.243 222 K HN 0.966 nan 8.250 nan 0.000 0.435 223 G N 3.199 111.172 108.800 -1.379 0.000 2.660 223 G HA2 0.584 4.562 3.960 0.030 0.000 0.294 223 G HA3 0.584 4.562 3.960 0.030 0.000 0.294 223 G C -1.616 173.054 174.900 -0.383 0.000 1.369 223 G CA -0.823 43.768 45.100 -0.847 0.000 0.912 223 G HN 0.446 nan 8.290 nan 0.000 0.479 224 L N 0.107 121.301 121.223 -0.049 0.000 2.331 224 L HA 0.487 4.845 4.340 0.030 0.000 0.275 224 L C -0.329 176.691 176.870 0.250 0.000 1.022 224 L CA -0.921 53.938 54.840 0.031 0.000 0.812 224 L CB 1.921 44.013 42.059 0.055 0.000 1.257 224 L HN 0.598 nan 8.230 nan 0.000 0.435 225 W N 2.219 123.703 121.300 0.306 0.000 2.193 225 W HA 0.055 4.726 4.660 0.018 0.000 0.338 225 W C 1.463 178.052 176.519 0.116 0.000 1.310 225 W CA -0.202 57.244 57.345 0.169 0.000 1.243 225 W CB 0.725 30.282 29.460 0.161 0.000 1.165 225 W HN 0.594 nan 8.180 nan 0.000 0.566 226 K N 1.279 121.894 120.400 0.358 0.000 2.116 226 K HA -0.079 4.259 4.320 0.030 0.000 0.203 226 K C 0.709 177.379 176.600 0.117 0.000 1.052 226 K CA 0.905 57.309 56.287 0.195 0.000 0.952 226 K CB 0.094 32.677 32.500 0.138 0.000 0.729 226 K HN 0.258 nan 8.250 nan 0.000 0.446 227 S N 1.712 117.472 115.700 0.100 0.000 2.520 227 S HA 0.222 4.710 4.470 0.030 0.000 0.324 227 S C -0.999 173.573 174.600 -0.046 0.000 1.069 227 S CA -0.968 57.205 58.200 -0.045 0.000 1.121 227 S CB 0.503 63.586 63.200 -0.195 0.000 0.971 227 S HN 0.095 nan 8.310 nan 0.000 0.463 228 K N 3.392 123.790 120.400 -0.004 0.000 2.436 228 K HA 0.141 4.479 4.320 0.030 0.000 0.275 228 K C -0.732 175.816 176.600 -0.087 0.000 0.999 228 K CA 0.335 56.653 56.287 0.052 0.000 0.980 228 K CB 0.113 32.669 32.500 0.094 0.000 0.919 228 K HN 0.571 nan 8.250 nan 0.000 0.484 229 F N 0.810 120.769 119.950 0.016 0.000 2.361 229 F HA 0.073 4.617 4.527 0.028 0.000 0.364 229 F C 1.100 176.933 175.800 0.056 0.000 1.117 229 F CA -0.371 57.616 58.000 -0.022 0.000 1.071 229 F CB 1.484 40.439 39.000 -0.074 0.000 1.188 229 F HN 0.361 nan 8.300 nan 0.000 0.464 230 S N 5.489 121.324 115.700 0.224 0.000 2.531 230 S HA 0.188 4.676 4.470 0.030 0.000 0.279 230 S C -1.529 173.177 174.600 0.177 0.000 1.305 230 S CA -1.288 57.017 58.200 0.174 0.000 1.058 230 S CB 1.045 64.320 63.200 0.125 0.000 0.899 230 S HN 0.347 nan 8.310 nan 0.000 0.493 231 P HA -0.097 nan 4.420 nan 0.000 0.218 231 P C 0.855 178.211 177.300 0.095 0.000 1.148 231 P CA 1.144 64.310 63.100 0.110 0.000 0.822 231 P CB 0.082 31.834 31.700 0.087 0.000 0.784 232 E N -0.872 119.381 120.200 0.089 0.000 2.267 232 E HA -0.146 4.222 4.350 0.030 0.000 0.197 232 E C 1.236 177.880 176.600 0.074 0.000 0.998 232 E CA 0.700 57.142 56.400 0.070 0.000 0.830 232 E CB -0.439 29.297 29.700 0.061 0.000 0.751 232 E HN 0.346 nan 8.360 nan 0.000 0.491 233 N N 0.304 119.073 118.700 0.114 0.000 2.353 233 N HA -0.012 4.745 4.740 0.030 0.000 0.185 233 N C -0.107 175.480 175.510 0.127 0.000 1.098 233 N CA 0.345 53.468 53.050 0.121 0.000 0.872 233 N CB 0.544 39.171 38.487 0.234 0.000 0.970 233 N HN -0.035 nan 8.380 nan 0.000 0.467 234 T N 2.488 117.115 114.554 0.120 0.000 2.834 234 T HA 0.259 4.627 4.350 0.030 0.000 0.298 234 T C 0.549 175.292 174.700 0.070 0.000 0.966 234 T CA 0.130 62.291 62.100 0.102 0.000 1.141 234 T CB 0.815 69.728 68.868 0.075 0.000 0.905 234 T HN 0.077 nan 8.240 nan 0.000 0.535 235 R N 1.757 122.301 120.500 0.073 0.000 2.740 235 R HA 0.420 4.778 4.340 0.030 0.000 0.273 235 R C -0.875 175.454 176.300 0.049 0.000 0.998 235 R CA -1.315 54.813 56.100 0.048 0.000 0.900 235 R CB 1.269 31.587 30.300 0.031 0.000 1.223 235 R HN 0.283 nan 8.270 nan 0.000 0.466 236 K N 2.156 122.577 120.400 0.034 0.000 2.401 236 K HA 0.162 4.500 4.320 0.030 0.000 0.278 236 K C -0.213 176.406 176.600 0.032 0.000 1.018 236 K CA 0.520 56.826 56.287 0.032 0.000 0.981 236 K CB 0.414 32.926 32.500 0.019 0.000 0.933 236 K HN 0.568 nan 8.250 nan 0.000 0.477 237 E N 1.424 121.649 120.200 0.041 0.000 2.390 237 E HA 0.295 4.663 4.350 0.030 0.000 0.277 237 E C -0.619 176.001 176.600 0.033 0.000 0.939 237 E CA -0.774 55.650 56.400 0.039 0.000 0.769 237 E CB 1.931 31.666 29.700 0.057 0.000 1.251 237 E HN 0.256 nan 8.360 nan 0.000 0.450 238 L N 2.169 123.387 121.223 -0.007 0.000 2.426 238 L HA 0.316 4.674 4.340 0.030 0.000 0.271 238 L C -0.386 176.399 176.870 -0.142 0.000 1.169 238 L CA 0.045 54.802 54.840 -0.138 0.000 0.836 238 L CB 0.228 42.121 42.059 -0.277 0.000 1.112 238 L HN 0.424 nan 8.230 nan 0.000 0.465 239 F N 2.360 122.092 119.950 -0.364 0.000 2.520 239 F HA 0.396 4.942 4.527 0.031 0.000 0.322 239 F C -0.891 174.659 175.800 -0.416 0.000 1.103 239 F CA -0.665 57.207 58.000 -0.214 0.000 0.926 239 F CB 1.167 40.129 39.000 -0.064 0.000 1.154 239 F HN 0.159 nan 8.300 nan 0.000 0.453 240 Y N 5.082 125.072 120.300 -0.517 0.000 2.595 240 Y HA 0.371 4.940 4.550 0.031 0.000 0.336 240 Y C 0.210 175.970 175.900 -0.233 0.000 0.996 240 Y CA -0.883 57.050 58.100 -0.278 0.000 1.260 240 Y CB 0.391 38.709 38.460 -0.237 0.000 1.108 240 Y HN 0.438 nan 8.280 nan 0.000 0.509 241 K N 0.891 121.337 120.400 0.076 0.000 2.285 241 K HA 0.199 4.537 4.320 0.030 0.000 0.255 241 K C 1.224 177.869 176.600 0.075 0.000 1.000 241 K CA 0.518 56.884 56.287 0.132 0.000 0.887 241 K CB 0.451 33.028 32.500 0.128 0.000 0.997 241 K HN 0.719 nan 8.250 nan 0.000 0.510 242 A N 1.385 124.246 122.820 0.068 0.000 2.067 242 A HA -0.139 4.199 4.320 0.030 0.000 0.219 242 A C 1.004 178.608 177.584 0.032 0.000 1.158 242 A CA 1.780 53.841 52.037 0.040 0.000 0.661 242 A CB -0.651 18.369 19.000 0.033 0.000 0.801 242 A HN 0.846 nan 8.150 nan 0.000 0.452 243 D N -1.975 118.448 120.400 0.038 0.000 2.323 243 D HA 0.298 4.956 4.640 0.030 0.000 0.239 243 D C 1.127 177.448 176.300 0.034 0.000 1.129 243 D CA 0.694 54.712 54.000 0.029 0.000 0.865 243 D CB -0.709 40.107 40.800 0.027 0.000 0.913 243 D HN 0.613 nan 8.370 nan 0.000 0.517 244 G N -0.602 108.225 108.800 0.045 0.000 2.212 244 G HA2 -0.303 3.675 3.960 0.030 0.000 0.266 244 G HA3 -0.303 3.675 3.960 0.030 0.000 0.266 244 G C 0.329 175.277 174.900 0.080 0.000 0.978 244 G CA 0.438 45.571 45.100 0.055 0.000 0.632 244 G HN 0.422 nan 8.290 nan 0.000 0.537 245 E N 0.283 120.521 120.200 0.064 0.000 2.561 245 E HA 0.740 5.108 4.350 0.030 0.000 0.254 245 E C 0.207 176.818 176.600 0.017 0.000 1.213 245 E CA -0.142 56.287 56.400 0.048 0.000 0.995 245 E CB 1.010 30.726 29.700 0.027 0.000 1.233 245 E HN 0.217 nan 8.360 nan 0.000 0.556 246 S N -0.729 114.942 115.700 -0.048 0.000 2.671 246 S HA 0.691 5.179 4.470 0.030 0.000 0.299 246 S C -0.533 174.006 174.600 -0.101 0.000 1.116 246 S CA -0.685 57.399 58.200 -0.193 0.000 0.912 246 S CB 1.309 64.329 63.200 -0.300 0.000 1.130 246 S HN 0.719 nan 8.310 nan 0.000 0.501 247 c N -0.439 118.098 118.600 -0.104 0.000 3.311 247 c HA 0.831 5.419 4.570 0.030 0.000 0.325 247 c C -0.294 173.781 174.090 -0.024 0.000 1.352 247 c CA -0.951 55.358 56.329 -0.033 0.000 1.308 247 c CB 0.837 43.351 42.510 0.006 0.000 1.619 247 c HN 0.686 nan 8.230 nan 0.000 0.469 248 S N 1.062 116.753 115.700 -0.014 0.000 2.439 248 S HA 0.684 5.172 4.470 0.030 0.000 0.282 248 S C 0.160 174.766 174.600 0.010 0.000 1.170 248 S CA 0.398 58.597 58.200 -0.002 0.000 1.054 248 S CB -0.200 62.997 63.200 -0.004 0.000 0.956 248 S HN 1.738 nan 8.310 nan 0.000 0.490 249 A N 4.038 126.880 122.820 0.036 0.000 2.330 249 A HA 0.744 5.082 4.320 0.030 0.000 0.329 249 A C -0.026 177.588 177.584 0.049 0.000 1.135 249 A CA -0.687 51.370 52.037 0.034 0.000 0.817 249 A CB 1.286 20.320 19.000 0.057 0.000 1.269 249 A HN 0.662 nan 8.150 nan 0.000 0.469 250 S N 1.977 117.703 115.700 0.043 0.000 2.400 250 S HA 0.349 4.837 4.470 0.030 0.000 0.295 250 S C -0.202 174.439 174.600 0.067 0.000 1.113 250 S CA -0.228 57.999 58.200 0.046 0.000 1.064 250 S CB -0.274 62.941 63.200 0.026 0.000 0.990 250 S HN 0.531 nan 8.310 nan 0.000 0.502 251 M N 4.550 124.206 119.600 0.093 0.000 2.080 251 M HA 0.349 4.847 4.480 0.030 0.000 0.350 251 M C -0.137 176.241 176.300 0.129 0.000 1.173 251 M CA 0.105 55.486 55.300 0.134 0.000 1.052 251 M CB 0.862 33.577 32.600 0.191 0.000 1.577 251 M HN 0.464 nan 8.290 nan 0.000 0.455 252 M N 3.301 122.915 119.600 0.025 0.000 2.255 252 M HA 0.307 4.805 4.480 0.030 0.000 0.336 252 M C -0.768 175.683 176.300 0.251 0.000 1.135 252 M CA -0.180 55.098 55.300 -0.038 0.000 1.145 252 M CB 0.794 32.988 32.600 -0.676 0.000 1.473 252 M HN 0.569 nan 8.290 nan 0.000 0.462 253 Y N 1.872 122.361 120.300 0.315 0.000 2.504 253 Y HA 0.509 5.075 4.550 0.025 0.000 0.344 253 Y C -1.303 174.675 175.900 0.130 0.000 1.023 253 Y CA -0.576 57.653 58.100 0.215 0.000 1.020 253 Y CB 1.657 40.174 38.460 0.094 0.000 1.282 253 Y HN 0.779 nan 8.280 nan 0.000 0.454 254 Q N 3.105 122.378 119.800 -0.878 0.000 2.702 254 Q HA 0.505 4.863 4.340 0.030 0.000 0.289 254 Q C -2.241 173.273 176.000 -0.810 0.000 0.923 254 Q CA -1.183 54.155 55.803 -0.776 0.000 0.787 254 Q CB 2.489 30.819 28.738 -0.680 0.000 1.476 254 Q HN 0.730 nan 8.270 nan 0.000 0.402 255 E N -0.083 119.839 120.200 -0.464 0.000 2.248 255 E HA 0.785 5.153 4.350 0.030 0.000 0.267 255 E C -0.703 175.802 176.600 -0.159 0.000 0.877 255 E CA -0.885 55.348 56.400 -0.277 0.000 0.759 255 E CB 2.215 31.800 29.700 -0.192 0.000 1.182 255 E HN 0.909 nan 8.360 nan 0.000 0.418 256 G N 1.676 110.422 108.800 -0.089 0.000 2.315 256 G HA2 0.143 4.121 3.960 0.030 0.000 0.294 256 G HA3 0.143 4.121 3.960 0.030 0.000 0.294 256 G C -1.498 173.218 174.900 -0.308 0.000 1.300 256 G CA -1.026 43.938 45.100 -0.227 0.000 0.843 256 G HN 0.245 nan 8.290 nan 0.000 0.527 257 K N -0.073 120.015 120.400 -0.520 0.000 2.258 257 K HA 0.618 4.956 4.320 0.030 0.000 0.284 257 K C -1.316 174.830 176.600 -0.756 0.000 1.051 257 K CA 0.063 56.089 56.287 -0.436 0.000 0.923 257 K CB 0.844 33.174 32.500 -0.284 0.000 1.046 257 K HN 0.286 nan 8.250 nan 0.000 0.474 258 F N 0.681 120.547 119.950 -0.139 0.000 2.601 258 F HA 0.363 4.906 4.527 0.028 0.000 0.309 258 F C 0.364 176.133 175.800 -0.052 0.000 1.089 258 F CA -1.203 56.724 58.000 -0.121 0.000 0.940 258 F CB 1.313 40.200 39.000 -0.188 0.000 1.273 258 F HN 0.150 nan 8.300 nan 0.000 0.450 259 R N 1.722 122.320 120.500 0.164 0.000 2.537 259 R HA 0.276 4.634 4.340 0.030 0.000 0.280 259 R C -1.318 175.088 176.300 0.176 0.000 1.058 259 R CA 0.025 56.198 56.100 0.123 0.000 1.057 259 R CB 0.663 31.013 30.300 0.083 0.000 0.973 259 R HN 0.810 nan 8.270 nan 0.000 0.438 260 Y N 1.050 121.346 120.300 -0.006 0.000 2.689 260 Y HA 0.476 5.044 4.550 0.030 0.000 0.333 260 Y C -1.600 174.280 175.900 -0.034 0.000 1.208 260 Y CA -1.220 56.858 58.100 -0.036 0.000 1.055 260 Y CB 1.751 40.187 38.460 -0.040 0.000 1.304 260 Y HN 0.615 nan 8.280 nan 0.000 0.455 261 R N 2.893 122.814 120.500 -0.966 0.000 2.764 261 R HA 0.321 4.679 4.340 0.030 0.000 0.250 261 R C -2.436 173.299 176.300 -0.941 0.000 1.122 261 R CA -0.650 55.027 56.100 -0.705 0.000 1.022 261 R CB 1.078 31.180 30.300 -0.330 0.000 1.266 261 R HN 0.833 nan 8.270 nan 0.000 0.454 262 R N 4.628 124.768 120.500 -0.601 0.000 2.205 262 R HA 0.383 4.741 4.340 0.030 0.000 0.342 262 R C 0.185 176.287 176.300 -0.331 0.000 1.058 262 R CA -0.251 55.612 56.100 -0.394 0.000 0.904 262 R CB 0.479 30.710 30.300 -0.116 0.000 1.089 262 R HN 0.560 nan 8.270 nan 0.000 0.471 263 V N 1.835 121.468 119.914 -0.467 0.000 3.871 263 V HA 0.631 4.769 4.120 0.030 0.000 0.274 263 V C 0.545 176.467 176.094 -0.286 0.000 1.104 263 V CA -0.599 61.407 62.300 -0.491 0.000 0.852 263 V CB 0.105 31.199 31.823 -1.215 0.000 1.222 263 V HN 0.776 nan 8.190 nan 0.000 0.420 264 A N -0.264 122.455 122.820 -0.168 0.000 2.603 264 A HA 0.152 4.490 4.320 0.030 0.000 0.235 264 A C 0.751 178.330 177.584 -0.009 0.000 1.035 264 A CA 0.947 52.998 52.037 0.023 0.000 0.755 264 A CB -1.344 17.796 19.000 0.235 0.000 0.954 264 A HN 1.234 nan 8.150 nan 0.000 0.511 265 E N 0.703 120.906 120.200 0.005 0.000 2.328 265 E HA -0.254 4.114 4.350 0.030 0.000 0.233 265 E C 0.993 177.577 176.600 -0.026 0.000 1.219 265 E CA 0.997 57.396 56.400 -0.001 0.000 0.717 265 E CB -1.985 27.729 29.700 0.023 0.000 1.210 265 E HN 2.246 nan 8.360 nan 0.000 0.381 266 G N -0.298 108.472 108.800 -0.050 0.000 2.168 266 G HA2 -0.370 3.608 3.960 0.030 0.000 0.257 266 G HA3 -0.370 3.608 3.960 0.030 0.000 0.257 266 G C 0.343 175.192 174.900 -0.085 0.000 0.997 266 G CA 0.695 45.759 45.100 -0.059 0.000 0.708 266 G HN 0.335 nan 8.290 nan 0.000 0.520 267 T N 1.036 115.514 114.554 -0.127 0.000 2.869 267 T HA 0.467 4.835 4.350 0.030 0.000 0.295 267 T C 0.443 175.006 174.700 -0.228 0.000 0.987 267 T CA 0.138 62.149 62.100 -0.149 0.000 1.109 267 T CB 0.968 69.752 68.868 -0.139 0.000 0.932 267 T HN 0.394 nan 8.240 nan 0.000 0.518 268 Q N 2.094 121.814 119.800 -0.134 0.000 2.290 268 Q HA 0.522 4.880 4.340 0.030 0.000 0.259 268 Q C -0.959 175.023 176.000 -0.030 0.000 0.941 268 Q CA -0.677 55.079 55.803 -0.078 0.000 0.912 268 Q CB 1.778 30.638 28.738 0.204 0.000 1.244 268 Q HN 0.357 nan 8.270 nan 0.000 0.441 269 V N 4.141 123.900 119.914 -0.259 0.000 2.417 269 V HA 0.433 4.571 4.120 0.030 0.000 0.291 269 V C -0.808 175.228 176.094 -0.097 0.000 1.024 269 V CA -0.729 61.477 62.300 -0.157 0.000 0.861 269 V CB 1.490 33.125 31.823 -0.313 0.000 0.985 269 V HN 0.545 nan 8.190 nan 0.000 0.436 270 L N 4.362 125.571 121.223 -0.023 0.000 2.386 270 L HA 0.649 5.007 4.340 0.030 0.000 0.271 270 L C -0.497 176.312 176.870 -0.101 0.000 0.993 270 L CA -0.118 54.636 54.840 -0.143 0.000 0.819 270 L CB 2.013 43.667 42.059 -0.676 0.000 1.294 270 L HN 0.763 nan 8.230 nan 0.000 0.414 271 E N 4.845 125.020 120.200 -0.041 0.000 2.145 271 E HA 0.466 4.833 4.350 0.030 0.000 0.270 271 E C -1.626 174.995 176.600 0.035 0.000 0.906 271 E CA -0.541 55.874 56.400 0.026 0.000 0.761 271 E CB 1.048 30.790 29.700 0.071 0.000 1.116 271 E HN 0.688 nan 8.360 nan 0.000 0.408 272 L N 7.596 128.830 121.223 0.018 0.000 2.295 272 L HA 0.449 4.807 4.340 0.030 0.000 0.281 272 L C -2.138 174.781 176.870 0.082 0.000 1.018 272 L CA -2.055 52.798 54.840 0.022 0.000 0.841 272 L CB 1.148 43.089 42.059 -0.197 0.000 1.218 272 L HN 0.406 nan 8.230 nan 0.000 0.424 273 P HA 0.261 nan 4.420 nan 0.000 0.276 273 P C -0.942 176.375 177.300 0.029 0.000 1.244 273 P CA -0.201 62.950 63.100 0.086 0.000 0.801 273 P CB 0.958 32.732 31.700 0.123 0.000 1.006 274 F N -0.138 119.985 119.950 0.288 0.000 2.450 274 F HA 0.367 4.909 4.527 0.026 0.000 0.328 274 F C 1.344 177.250 175.800 0.176 0.000 1.068 274 F CA -0.911 57.231 58.000 0.237 0.000 1.007 274 F CB 0.971 40.098 39.000 0.212 0.000 1.251 274 F HN 0.034 nan 8.300 nan 0.000 0.492 275 K N 1.092 121.698 120.400 0.343 0.000 2.466 275 K HA 0.289 4.627 4.320 0.030 0.000 0.278 275 K C 0.720 177.435 176.600 0.192 0.000 1.048 275 K CA 1.047 57.461 56.287 0.212 0.000 1.088 275 K CB -0.251 32.344 32.500 0.159 0.000 0.884 275 K HN 0.933 nan 8.250 nan 0.000 0.478 276 G N 2.668 111.560 108.800 0.153 0.000 2.380 276 G HA2 -0.232 3.746 3.960 0.030 0.000 0.197 276 G HA3 -0.232 3.746 3.960 0.030 0.000 0.197 276 G C 0.246 175.225 174.900 0.132 0.000 1.001 276 G CA 0.010 45.189 45.100 0.132 0.000 0.668 276 G HN 0.797 nan 8.290 nan 0.000 0.483 277 D N -0.168 120.329 120.400 0.163 0.000 2.758 277 D HA -0.194 4.464 4.640 0.030 0.000 0.191 277 D C 0.897 177.288 176.300 0.152 0.000 1.036 277 D CA 1.723 55.810 54.000 0.146 0.000 1.030 277 D CB -1.140 39.718 40.800 0.097 0.000 1.109 277 D HN 0.471 nan 8.370 nan 0.000 0.430 278 D N 0.425 120.918 120.400 0.155 0.000 2.144 278 D HA 0.038 4.696 4.640 0.030 0.000 0.199 278 D C 1.142 177.538 176.300 0.160 0.000 0.984 278 D CA 0.969 55.052 54.000 0.139 0.000 0.834 278 D CB 0.259 41.134 40.800 0.124 0.000 0.955 278 D HN 0.459 nan 8.370 nan 0.000 0.465 279 I N -0.201 120.507 120.570 0.229 0.000 2.474 279 I HA 0.266 4.454 4.170 0.030 0.000 0.294 279 I C 0.262 176.631 176.117 0.420 0.000 1.005 279 I CA -0.536 60.918 61.300 0.256 0.000 1.113 279 I CB 2.255 40.372 38.000 0.194 0.000 1.289 279 I HN -0.158 nan 8.210 nan 0.000 0.436 280 T N 2.314 117.080 114.554 0.354 0.000 2.831 280 T HA 0.691 5.058 4.350 0.030 0.000 0.287 280 T C -0.716 174.221 174.700 0.395 0.000 1.070 280 T CA -0.920 61.383 62.100 0.338 0.000 1.010 280 T CB 2.171 71.161 68.868 0.202 0.000 1.264 280 T HN 0.571 nan 8.240 nan 0.000 0.532 281 M N 1.912 121.694 119.600 0.303 0.000 2.311 281 M HA 0.693 5.191 4.480 0.030 0.000 0.325 281 M C -1.997 174.480 176.300 0.296 0.000 1.061 281 M CA -0.689 54.849 55.300 0.396 0.000 0.957 281 M CB 1.570 34.466 32.600 0.494 0.000 1.646 281 M HN 0.561 nan 8.290 nan 0.000 0.434 282 V N 6.488 126.615 119.914 0.355 0.000 2.448 282 V HA 0.522 4.660 4.120 0.030 0.000 0.295 282 V C -0.554 175.781 176.094 0.403 0.000 1.025 282 V CA -0.648 61.823 62.300 0.284 0.000 0.859 282 V CB 1.738 33.675 31.823 0.190 0.000 0.988 282 V HN 0.815 nan 8.190 nan 0.000 0.431 283 L N 5.850 127.245 121.223 0.287 0.000 2.334 283 L HA 0.654 5.012 4.340 0.030 0.000 0.276 283 L C -0.711 176.389 176.870 0.384 0.000 1.014 283 L CA -0.549 54.532 54.840 0.403 0.000 0.815 283 L CB 2.130 44.365 42.059 0.293 0.000 1.268 283 L HN 0.457 nan 8.230 nan 0.000 0.428 284 I N 4.176 125.022 120.570 0.460 0.000 2.411 284 I HA 0.305 4.493 4.170 0.030 0.000 0.284 284 I C -1.059 175.249 176.117 0.318 0.000 1.012 284 I CA -0.450 61.052 61.300 0.336 0.000 1.119 284 I CB 2.119 40.343 38.000 0.373 0.000 1.261 284 I HN 0.342 nan 8.210 nan 0.000 0.448 285 L N 10.368 131.694 121.223 0.172 0.000 2.345 285 L HA 0.640 4.997 4.340 0.030 0.000 0.274 285 L C -2.470 174.386 176.870 -0.022 0.000 0.999 285 L CA -1.647 53.215 54.840 0.038 0.000 0.849 285 L CB 1.388 43.266 42.059 -0.301 0.000 1.220 285 L HN 0.225 nan 8.230 nan 0.000 0.422 286 P HA 0.161 nan 4.420 nan 0.000 0.274 286 P C -1.109 176.162 177.300 -0.048 0.000 1.237 286 P CA -0.551 62.547 63.100 -0.003 0.000 0.793 286 P CB 0.650 32.372 31.700 0.037 0.000 0.977 287 K N 2.849 123.217 120.400 -0.052 0.000 2.397 287 K HA 0.067 4.405 4.320 0.030 0.000 0.265 287 K C -1.573 174.985 176.600 -0.069 0.000 0.982 287 K CA -1.005 55.242 56.287 -0.067 0.000 0.931 287 K CB -0.654 31.814 32.500 -0.052 0.000 0.943 287 K HN 0.243 nan 8.250 nan 0.000 0.501 288 P HA -0.194 nan 4.420 nan 0.000 0.218 288 P C 0.376 177.627 177.300 -0.082 0.000 1.148 288 P CA 1.493 64.530 63.100 -0.106 0.000 0.822 288 P CB 0.170 31.786 31.700 -0.140 0.000 0.784 289 E N 0.139 120.300 120.200 -0.065 0.000 2.150 289 E HA -0.081 4.287 4.350 0.030 0.000 0.193 289 E C 1.200 177.780 176.600 -0.033 0.000 0.985 289 E CA 0.917 57.287 56.400 -0.049 0.000 0.814 289 E CB -0.399 29.277 29.700 -0.040 0.000 0.752 289 E HN 0.329 nan 8.360 nan 0.000 0.466 290 K N 0.224 120.608 120.400 -0.025 0.000 2.110 290 K HA 0.329 4.667 4.320 0.030 0.000 0.263 290 K C -0.559 176.041 176.600 -0.001 0.000 0.975 290 K CA -0.356 55.926 56.287 -0.008 0.000 0.895 290 K CB 1.236 33.739 32.500 0.004 0.000 1.060 290 K HN -0.131 nan 8.250 nan 0.000 0.448 291 S N 3.063 118.767 115.700 0.008 0.000 2.562 291 S HA 0.092 4.580 4.470 0.030 0.000 0.275 291 S C 0.879 175.500 174.600 0.036 0.000 1.281 291 S CA -0.697 57.512 58.200 0.015 0.000 1.045 291 S CB 1.164 64.370 63.200 0.010 0.000 0.962 291 S HN 0.645 nan 8.310 nan 0.000 0.503 292 L N 4.151 125.402 121.223 0.046 0.000 2.131 292 L HA -0.014 4.344 4.340 0.030 0.000 0.210 292 L C 2.236 179.149 176.870 0.072 0.000 1.092 292 L CA 1.945 56.830 54.840 0.076 0.000 0.759 292 L CB -1.198 40.912 42.059 0.084 0.000 0.903 292 L HN 0.823 nan 8.230 nan 0.000 0.435 293 A N -0.668 122.176 122.820 0.041 0.000 1.908 293 A HA -0.265 4.073 4.320 0.030 0.000 0.218 293 A C 2.355 179.954 177.584 0.026 0.000 1.181 293 A CA 1.932 53.982 52.037 0.022 0.000 0.627 293 A CB -0.550 18.448 19.000 -0.003 0.000 0.818 293 A HN 0.384 nan 8.150 nan 0.000 0.445 294 K N -0.273 120.145 120.400 0.029 0.000 2.057 294 K HA -0.045 4.293 4.320 0.030 0.000 0.207 294 K C 1.686 178.319 176.600 0.056 0.000 1.049 294 K CA 1.708 58.013 56.287 0.030 0.000 0.931 294 K CB -0.592 31.924 32.500 0.028 0.000 0.714 294 K HN 0.212 nan 8.250 nan 0.000 0.440 295 V N 0.896 120.861 119.914 0.086 0.000 2.453 295 V HA -0.173 3.965 4.120 0.030 0.000 0.247 295 V C 1.968 178.144 176.094 0.137 0.000 1.048 295 V CA 1.806 64.185 62.300 0.132 0.000 1.049 295 V CB -0.406 31.517 31.823 0.168 0.000 0.672 295 V HN 0.374 nan 8.190 nan 0.000 0.457 296 E N 0.157 120.436 120.200 0.132 0.000 2.085 296 E HA -0.237 4.131 4.350 0.030 0.000 0.194 296 E C 2.292 178.944 176.600 0.086 0.000 0.994 296 E CA 1.304 57.800 56.400 0.160 0.000 0.801 296 E CB -0.128 29.668 29.700 0.160 0.000 0.743 296 E HN 0.571 nan 8.360 nan 0.000 0.453 297 K N 0.578 120.997 120.400 0.031 0.000 2.148 297 K HA -0.151 4.186 4.320 0.030 0.000 0.204 297 K C 1.742 178.336 176.600 -0.010 0.000 1.050 297 K CA 1.222 57.500 56.287 -0.014 0.000 0.942 297 K CB -0.028 32.454 32.500 -0.029 0.000 0.724 297 K HN 0.208 nan 8.250 nan 0.000 0.446 298 E N 0.725 120.934 120.200 0.015 0.000 2.478 298 E HA -0.043 4.325 4.350 0.030 0.000 0.194 298 E C -0.039 176.539 176.600 -0.038 0.000 1.045 298 E CA -0.138 56.259 56.400 -0.005 0.000 0.868 298 E CB 0.132 29.848 29.700 0.026 0.000 0.885 298 E HN 0.005 nan 8.360 nan 0.000 0.505 299 L N 2.447 123.671 121.223 0.001 0.000 2.505 299 L HA 0.079 4.437 4.340 0.030 0.000 0.279 299 L C -0.235 176.598 176.870 -0.062 0.000 1.211 299 L CA 0.712 55.533 54.840 -0.032 0.000 1.059 299 L CB -0.110 41.999 42.059 0.083 0.000 1.340 299 L HN -0.191 nan 8.230 nan 0.000 0.447 300 T N 5.982 120.452 114.554 -0.141 0.000 2.899 300 T HA 0.296 4.664 4.350 0.030 0.000 0.284 300 T C -1.657 172.958 174.700 -0.143 0.000 1.004 300 T CA -1.057 60.968 62.100 -0.124 0.000 1.043 300 T CB 1.558 70.341 68.868 -0.141 0.000 1.013 300 T HN 0.345 nan 8.240 nan 0.000 0.518 301 P HA -0.076 nan 4.420 nan 0.000 0.218 301 P C 1.373 178.595 177.300 -0.129 0.000 1.149 301 P CA 0.743 63.787 63.100 -0.094 0.000 0.817 301 P CB 0.219 31.884 31.700 -0.058 0.000 0.785 302 E N -0.519 119.603 120.200 -0.131 0.000 2.158 302 E HA -0.049 4.319 4.350 0.030 0.000 0.191 302 E C 2.027 178.501 176.600 -0.211 0.000 0.982 302 E CA 0.842 57.164 56.400 -0.130 0.000 0.823 302 E CB -1.419 28.225 29.700 -0.093 0.000 0.766 302 E HN 0.108 nan 8.360 nan 0.000 0.468 303 V N 1.912 121.633 119.914 -0.322 0.000 2.270 303 V HA -0.228 3.910 4.120 0.030 0.000 0.245 303 V C 2.508 178.163 176.094 -0.731 0.000 1.043 303 V CA 1.588 63.530 62.300 -0.598 0.000 1.014 303 V CB -0.635 30.743 31.823 -0.742 0.000 0.645 303 V HN 0.157 nan 8.190 nan 0.000 0.447 304 L N -0.033 120.845 121.223 -0.574 0.000 2.081 304 L HA -0.218 4.140 4.340 0.030 0.000 0.212 304 L C 2.402 179.152 176.870 -0.200 0.000 1.080 304 L CA 2.008 56.597 54.840 -0.418 0.000 0.754 304 L CB -0.877 41.023 42.059 -0.266 0.000 0.893 304 L HN 0.283 nan 8.230 nan 0.000 0.433 305 Q N -0.208 119.495 119.800 -0.162 0.000 2.079 305 Q HA -0.226 4.132 4.340 0.030 0.000 0.200 305 Q C 2.186 178.181 176.000 -0.009 0.000 0.974 305 Q CA 1.833 57.595 55.803 -0.070 0.000 0.840 305 Q CB -0.157 28.546 28.738 -0.058 0.000 0.898 305 Q HN 0.730 nan 8.270 nan 0.000 0.430 306 E N -0.500 119.674 120.200 -0.042 0.000 2.033 306 E HA -0.210 4.158 4.350 0.030 0.000 0.199 306 E C 1.846 178.561 176.600 0.192 0.000 1.011 306 E CA 1.186 57.610 56.400 0.040 0.000 0.815 306 E CB -0.311 29.379 29.700 -0.016 0.000 0.755 306 E HN 0.435 nan 8.360 nan 0.000 0.451 307 W N 0.716 121.985 121.300 -0.050 0.000 2.274 307 W HA -0.307 4.371 4.660 0.030 0.000 0.333 307 W C 2.432 178.911 176.519 -0.066 0.000 1.290 307 W CA 0.583 57.888 57.345 -0.067 0.000 1.208 307 W CB -0.621 28.784 29.460 -0.093 0.000 1.155 307 W HN 0.200 nan 8.180 nan 0.000 0.462 308 L N -0.177 121.167 121.223 0.202 0.000 2.137 308 L HA -0.274 4.084 4.340 0.030 0.000 0.213 308 L C 1.486 178.402 176.870 0.076 0.000 1.085 308 L CA 1.358 56.248 54.840 0.083 0.000 0.760 308 L CB -0.802 41.272 42.059 0.026 0.000 0.893 308 L HN 0.032 nan 8.230 nan 0.000 0.434 309 D N -0.714 119.739 120.400 0.088 0.000 2.333 309 D HA -0.066 4.592 4.640 0.030 0.000 0.208 309 D C 1.715 178.054 176.300 0.066 0.000 0.984 309 D CA 0.566 54.612 54.000 0.077 0.000 0.873 309 D CB 0.181 41.030 40.800 0.081 0.000 0.935 309 D HN 0.372 nan 8.370 nan 0.000 0.521 310 E N -0.055 120.189 120.200 0.073 0.000 2.479 310 E HA 0.097 4.465 4.350 0.030 0.000 0.193 310 E C 0.300 176.911 176.600 0.018 0.000 1.049 310 E CA -0.129 56.300 56.400 0.049 0.000 0.870 310 E CB 0.550 30.286 29.700 0.061 0.000 0.944 310 E HN 0.264 nan 8.360 nan 0.000 0.492 311 L N 1.661 122.896 121.223 0.019 0.000 2.483 311 L HA 0.115 4.473 4.340 0.030 0.000 0.276 311 L C 0.212 177.099 176.870 0.029 0.000 1.213 311 L CA 0.434 55.279 54.840 0.008 0.000 0.843 311 L CB 0.257 42.329 42.059 0.020 0.000 1.107 311 L HN -0.012 nan 8.230 nan 0.000 0.487 312 E N 0.964 121.191 120.200 0.045 0.000 2.331 312 E HA 0.196 4.563 4.350 0.030 0.000 0.275 312 E C -1.070 175.571 176.600 0.069 0.000 0.895 312 E CA -0.690 55.741 56.400 0.050 0.000 0.753 312 E CB 1.736 31.463 29.700 0.044 0.000 1.216 312 E HN 0.449 nan 8.360 nan 0.000 0.434 313 E N 3.275 123.499 120.200 0.039 0.000 2.415 313 E HA 0.217 4.585 4.350 0.030 0.000 0.263 313 E C -0.817 175.796 176.600 0.020 0.000 0.995 313 E CA 0.281 56.694 56.400 0.020 0.000 0.915 313 E CB 0.496 30.187 29.700 -0.016 0.000 0.951 313 E HN 0.490 nan 8.360 nan 0.000 0.449 314 M N 4.255 123.864 119.600 0.014 0.000 2.603 314 M HA 0.284 4.782 4.480 0.030 0.000 0.275 314 M C -1.687 174.583 176.300 -0.050 0.000 1.226 314 M CA -0.869 54.426 55.300 -0.010 0.000 0.870 314 M CB 1.839 34.453 32.600 0.022 0.000 1.716 314 M HN 0.444 nan 8.290 nan 0.000 0.482 315 M N 4.790 124.347 119.600 -0.072 0.000 2.108 315 M HA 0.468 4.966 4.480 0.030 0.000 0.354 315 M C -1.362 174.873 176.300 -0.109 0.000 1.229 315 M CA -0.292 54.958 55.300 -0.084 0.000 1.081 315 M CB 0.108 32.661 32.600 -0.078 0.000 1.606 315 M HN 0.631 nan 8.290 nan 0.000 0.467 316 L N 2.769 123.931 121.223 -0.101 0.000 2.502 316 L HA 0.823 5.181 4.340 0.030 0.000 0.253 316 L C -0.771 176.000 176.870 -0.165 0.000 1.070 316 L CA -1.067 53.674 54.840 -0.165 0.000 0.871 316 L CB 0.862 42.737 42.059 -0.306 0.000 1.487 316 L HN 0.219 nan 8.230 nan 0.000 0.408 317 V N 0.976 120.781 119.914 -0.181 0.000 2.427 317 V HA 0.665 4.803 4.120 0.030 0.000 0.286 317 V C -0.301 175.607 176.094 -0.309 0.000 1.034 317 V CA -0.591 61.550 62.300 -0.265 0.000 0.893 317 V CB 1.549 33.299 31.823 -0.122 0.000 0.982 317 V HN 0.542 nan 8.190 nan 0.000 0.452 318 V N 4.879 124.494 119.914 -0.497 0.000 2.384 318 V HA 0.447 4.585 4.120 0.030 0.000 0.287 318 V C -0.499 175.415 176.094 -0.301 0.000 1.020 318 V CA -0.599 61.486 62.300 -0.358 0.000 0.850 318 V CB 1.349 32.864 31.823 -0.515 0.000 0.987 318 V HN 0.809 nan 8.190 nan 0.000 0.436 319 H N 6.242 125.403 119.070 0.152 0.000 2.638 319 H HA 0.556 5.127 4.556 0.025 0.000 0.317 319 H C -0.513 174.906 175.328 0.151 0.000 1.006 319 H CA -0.254 55.904 56.048 0.183 0.000 1.222 319 H CB 1.781 31.645 29.762 0.170 0.000 1.419 319 H HN 0.624 nan 8.280 nan 0.000 0.489 320 M N 6.345 126.045 119.600 0.167 0.000 2.213 320 M HA 0.359 4.857 4.480 0.030 0.000 0.286 320 M C -3.029 173.307 176.300 0.059 0.000 1.008 320 M CA -1.744 53.599 55.300 0.071 0.000 0.937 320 M CB 2.971 35.534 32.600 -0.062 0.000 1.600 320 M HN 0.184 nan 8.290 nan 0.000 0.450 321 P HA 0.146 nan 4.420 nan 0.000 0.272 321 P C -1.346 176.086 177.300 0.220 0.000 1.230 321 P CA 0.077 63.312 63.100 0.225 0.000 0.788 321 P CB 0.604 32.472 31.700 0.280 0.000 0.949 322 R N 1.665 122.216 120.500 0.086 0.000 2.404 322 R HA 0.626 4.984 4.340 0.030 0.000 0.291 322 R C -0.148 176.173 176.300 0.035 0.000 1.025 322 R CA -0.274 55.792 56.100 -0.057 0.000 0.991 322 R CB 0.422 30.683 30.300 -0.064 0.000 1.053 322 R HN 0.533 nan 8.270 nan 0.000 0.479 323 F N -1.372 118.542 119.950 -0.060 0.000 2.693 323 F HA 0.551 5.098 4.527 0.033 0.000 0.309 323 F C -1.159 174.540 175.800 -0.169 0.000 1.129 323 F CA -1.360 56.572 58.000 -0.113 0.000 0.948 323 F CB 1.567 40.489 39.000 -0.130 0.000 1.315 323 F HN 0.267 nan 8.300 nan 0.000 0.447 324 R N 2.669 123.181 120.500 0.020 0.000 2.502 324 R HA 0.758 5.116 4.340 0.030 0.000 0.300 324 R C -2.113 174.135 176.300 -0.086 0.000 0.984 324 R CA -0.570 55.440 56.100 -0.149 0.000 0.882 324 R CB 1.549 31.765 30.300 -0.139 0.000 1.180 324 R HN 0.909 nan 8.270 nan 0.000 0.444 325 I N 3.111 123.566 120.570 -0.191 0.000 2.465 325 I HA 0.347 4.535 4.170 0.030 0.000 0.291 325 I C -0.532 175.530 176.117 -0.092 0.000 1.014 325 I CA -0.680 60.556 61.300 -0.107 0.000 1.093 325 I CB 2.326 40.273 38.000 -0.089 0.000 1.267 325 I HN 0.512 nan 8.210 nan 0.000 0.431 326 E N 4.223 124.460 120.200 0.062 0.000 2.224 326 E HA 0.463 4.831 4.350 0.030 0.000 0.265 326 E C -1.588 175.144 176.600 0.220 0.000 0.878 326 E CA -0.707 55.799 56.400 0.177 0.000 0.759 326 E CB 2.650 32.469 29.700 0.197 0.000 1.164 326 E HN 0.397 nan 8.360 nan 0.000 0.414 327 D N 0.952 121.531 120.400 0.298 0.000 2.661 327 D HA 0.683 5.341 4.640 0.030 0.000 0.228 327 D C -1.265 175.221 176.300 0.311 0.000 1.183 327 D CA -0.449 53.753 54.000 0.337 0.000 0.844 327 D CB 2.094 43.159 40.800 0.442 0.000 1.555 327 D HN 0.509 nan 8.370 nan 0.000 0.453 328 G N 0.566 109.571 108.800 0.342 0.000 2.759 328 G HA2 0.660 4.638 3.960 0.030 0.000 0.297 328 G HA3 0.660 4.638 3.960 0.030 0.000 0.297 328 G C -1.597 173.536 174.900 0.387 0.000 1.434 328 G CA -0.813 44.412 45.100 0.208 0.000 0.980 328 G HN 0.485 nan 8.290 nan 0.000 0.531 329 F N -0.660 119.484 119.950 0.323 0.000 2.744 329 F HA 0.794 5.338 4.527 0.029 0.000 0.311 329 F C -0.366 175.628 175.800 0.323 0.000 1.144 329 F CA -1.338 56.840 58.000 0.297 0.000 0.938 329 F CB 1.222 40.349 39.000 0.211 0.000 1.292 329 F HN 0.651 nan 8.300 nan 0.000 0.444 330 S N 0.886 116.838 115.700 0.419 0.000 2.565 330 S HA 0.538 5.026 4.470 0.030 0.000 0.274 330 S C 0.171 174.879 174.600 0.179 0.000 1.309 330 S CA -0.602 57.558 58.200 -0.066 0.000 1.043 330 S CB 0.840 63.915 63.200 -0.209 0.000 0.939 330 S HN 0.755 nan 8.310 nan 0.000 0.504 331 L N 3.990 125.265 121.223 0.086 0.000 2.554 331 L HA 0.275 4.633 4.340 0.030 0.000 0.225 331 L C 2.340 179.257 176.870 0.079 0.000 1.104 331 L CA 0.033 55.040 54.840 0.278 0.000 0.866 331 L CB -0.292 41.973 42.059 0.344 0.000 1.047 331 L HN 0.726 nan 8.230 nan 0.000 0.468 332 K N 1.214 121.519 120.400 -0.157 0.000 2.000 332 K HA -0.299 4.039 4.320 0.030 0.000 0.218 332 K C 2.034 178.372 176.600 -0.436 0.000 1.053 332 K CA 2.192 58.137 56.287 -0.569 0.000 0.946 332 K CB -0.043 32.080 32.500 -0.628 0.000 0.723 332 K HN 0.272 nan 8.250 nan 0.000 0.446 333 E N -0.312 119.741 120.200 -0.245 0.000 2.058 333 E HA -0.256 4.112 4.350 0.030 0.000 0.194 333 E C 2.157 178.667 176.600 -0.150 0.000 0.997 333 E CA 1.378 57.673 56.400 -0.175 0.000 0.801 333 E CB 0.070 29.703 29.700 -0.112 0.000 0.746 333 E HN 0.337 nan 8.360 nan 0.000 0.450 334 Q N 0.397 120.124 119.800 -0.123 0.000 2.045 334 Q HA -0.187 4.171 4.340 0.030 0.000 0.206 334 Q C 2.528 178.430 176.000 -0.163 0.000 0.991 334 Q CA 1.296 56.990 55.803 -0.182 0.000 0.851 334 Q CB -0.547 28.067 28.738 -0.206 0.000 0.911 334 Q HN 0.423 nan 8.270 nan 0.000 0.418 335 L N 0.553 121.765 121.223 -0.019 0.000 2.083 335 L HA -0.226 4.132 4.340 0.030 0.000 0.209 335 L C 2.645 179.498 176.870 -0.029 0.000 1.083 335 L CA 1.118 55.965 54.840 0.012 0.000 0.752 335 L CB -0.415 41.724 42.059 0.132 0.000 0.899 335 L HN 0.306 nan 8.230 nan 0.000 0.433 336 Q N -0.067 119.697 119.800 -0.060 0.000 2.030 336 Q HA -0.234 4.124 4.340 0.030 0.000 0.204 336 Q C 1.899 177.859 176.000 -0.065 0.000 0.986 336 Q CA 1.825 57.608 55.803 -0.033 0.000 0.843 336 Q CB -0.106 28.578 28.738 -0.091 0.000 0.904 336 Q HN 0.474 nan 8.270 nan 0.000 0.420 337 D N 0.259 120.590 120.400 -0.116 0.000 2.133 337 D HA -0.181 4.477 4.640 0.030 0.000 0.195 337 D C 1.665 177.865 176.300 -0.167 0.000 0.997 337 D CA 1.344 55.269 54.000 -0.125 0.000 0.840 337 D CB -0.154 40.562 40.800 -0.140 0.000 0.947 337 D HN 0.315 nan 8.370 nan 0.000 0.452 338 M N -0.949 118.491 119.600 -0.266 0.000 2.630 338 M HA 0.047 4.545 4.480 0.030 0.000 0.254 338 M C 1.266 177.484 176.300 -0.136 0.000 1.092 338 M CA 1.064 56.201 55.300 -0.272 0.000 1.087 338 M CB 0.437 32.831 32.600 -0.344 0.000 1.453 338 M HN 0.212 nan 8.290 nan 0.000 0.509 339 G N 0.458 109.208 108.800 -0.082 0.000 2.229 339 G HA2 -0.174 3.804 3.960 0.030 0.000 0.189 339 G HA3 -0.174 3.804 3.960 0.030 0.000 0.189 339 G C -0.211 174.691 174.900 0.004 0.000 1.000 339 G CA -0.654 44.423 45.100 -0.038 0.000 0.663 339 G HN 0.281 nan 8.290 nan 0.000 0.493 340 L N 3.107 124.352 121.223 0.036 0.000 2.395 340 L HA 0.577 4.935 4.340 0.030 0.000 0.268 340 L C 1.698 178.723 176.870 0.259 0.000 1.223 340 L CA 0.486 55.408 54.840 0.137 0.000 1.093 340 L CB 0.782 42.964 42.059 0.205 0.000 1.349 340 L HN 0.501 nan 8.230 nan 0.000 0.427 341 V N -0.733 119.283 119.914 0.170 0.000 2.581 341 V HA 0.103 4.241 4.120 0.030 0.000 0.240 341 V C 1.642 177.846 176.094 0.183 0.000 1.054 341 V CA 0.725 63.143 62.300 0.196 0.000 1.076 341 V CB -0.470 31.413 31.823 0.100 0.000 0.748 341 V HN 0.454 nan 8.190 nan 0.000 0.474 342 D N 1.106 121.565 120.400 0.098 0.000 2.133 342 D HA -0.176 4.481 4.640 0.030 0.000 0.195 342 D C 1.948 178.273 176.300 0.042 0.000 0.997 342 D CA 1.870 55.907 54.000 0.060 0.000 0.840 342 D CB -0.468 40.350 40.800 0.031 0.000 0.947 342 D HN 0.426 nan 8.370 nan 0.000 0.452 343 L N -0.561 120.643 121.223 -0.032 0.000 2.129 343 L HA -0.144 4.214 4.340 0.030 0.000 0.212 343 L C 1.499 178.231 176.870 -0.230 0.000 1.087 343 L CA 1.578 56.300 54.840 -0.196 0.000 0.757 343 L CB -0.345 41.478 42.059 -0.393 0.000 0.896 343 L HN 0.021 nan 8.230 nan 0.000 0.434 344 F N -2.098 117.953 119.950 0.168 0.000 2.749 344 F HA 0.219 4.764 4.527 0.030 0.000 0.300 344 F C 1.389 177.305 175.800 0.193 0.000 1.103 344 F CA 0.134 58.264 58.000 0.216 0.000 1.342 344 F CB -0.082 39.009 39.000 0.152 0.000 1.098 344 F HN -0.023 nan 8.300 nan 0.000 0.586 345 S N 1.352 117.174 115.700 0.203 0.000 2.422 345 S HA 0.248 4.736 4.470 0.030 0.000 0.298 345 S C -1.778 172.726 174.600 -0.160 0.000 1.118 345 S CA -1.629 56.580 58.200 0.015 0.000 1.083 345 S CB 0.973 64.188 63.200 0.024 0.000 0.971 345 S HN -0.146 nan 8.310 nan 0.000 0.478 346 P HA -0.045 nan 4.420 nan 0.000 0.223 346 P C 0.318 177.473 177.300 -0.241 0.000 1.144 346 P CA 1.033 63.730 63.100 -0.672 0.000 0.783 346 P CB 0.185 31.349 31.700 -0.894 0.000 0.771 347 E N -1.360 118.746 120.200 -0.156 0.000 2.307 347 E HA 0.055 4.423 4.350 0.030 0.000 0.195 347 E C 1.559 178.134 176.600 -0.042 0.000 0.975 347 E CA 0.602 56.954 56.400 -0.080 0.000 0.878 347 E CB -0.030 29.631 29.700 -0.065 0.000 0.845 347 E HN 0.188 nan 8.360 nan 0.000 0.488 348 K N 0.269 120.651 120.400 -0.029 0.000 2.348 348 K HA 0.200 4.538 4.320 0.030 0.000 0.194 348 K C 0.638 177.242 176.600 0.007 0.000 1.052 348 K CA -0.031 56.254 56.287 -0.004 0.000 1.004 348 K CB 0.741 33.246 32.500 0.008 0.000 0.873 348 K HN -0.101 nan 8.250 nan 0.000 0.523 349 S N 1.988 117.697 115.700 0.016 0.000 2.544 349 S HA 0.006 4.493 4.470 0.030 0.000 0.290 349 S C -0.342 174.269 174.600 0.018 0.000 1.276 349 S CA 0.082 58.301 58.200 0.031 0.000 1.075 349 S CB 0.231 63.487 63.200 0.094 0.000 0.849 349 S HN -0.014 nan 8.310 nan 0.000 0.494 350 K N 5.825 126.228 120.400 0.004 0.000 2.575 350 K HA 0.342 4.679 4.320 0.030 0.000 0.236 350 K C -0.875 175.711 176.600 -0.023 0.000 0.976 350 K CA -0.151 56.132 56.287 -0.005 0.000 0.985 350 K CB 1.022 33.523 32.500 0.000 0.000 1.198 350 K HN 0.635 nan 8.250 nan 0.000 0.464 351 L N 4.121 125.319 121.223 -0.041 0.000 2.999 351 L HA 0.217 4.575 4.340 0.030 0.000 0.263 351 L C -1.219 175.593 176.870 -0.096 0.000 1.320 351 L CA -1.105 53.685 54.840 -0.083 0.000 0.913 351 L CB 0.941 42.935 42.059 -0.109 0.000 1.296 351 L HN 0.185 nan 8.230 nan 0.000 0.546 352 P HA -0.098 nan 4.420 nan 0.000 0.226 352 P C 1.352 178.603 177.300 -0.082 0.000 1.153 352 P CA 0.942 64.004 63.100 -0.064 0.000 0.777 352 P CB 0.365 32.044 31.700 -0.035 0.000 0.794 353 G N -0.404 108.335 108.800 -0.103 0.000 2.712 353 G HA2 -0.023 3.955 3.960 0.030 0.000 0.212 353 G HA3 -0.023 3.955 3.960 0.030 0.000 0.212 353 G C 1.443 176.221 174.900 -0.203 0.000 1.142 353 G CA 0.015 45.053 45.100 -0.103 0.000 0.789 353 G HN 0.238 nan 8.290 nan 0.000 0.535 354 I N 0.067 120.434 120.570 -0.339 0.000 2.272 354 I HA 0.034 4.222 4.170 0.030 0.000 0.235 354 I C 0.695 176.739 176.117 -0.122 0.000 1.071 354 I CA 0.413 61.415 61.300 -0.496 0.000 1.374 354 I CB -0.164 37.505 38.000 -0.551 0.000 1.121 354 I HN -0.200 nan 8.210 nan 0.000 0.420 355 V N 2.598 122.401 119.914 -0.186 0.000 2.406 355 V HA 0.390 4.528 4.120 0.030 0.000 0.272 355 V C 0.393 176.371 176.094 -0.192 0.000 1.043 355 V CA -0.873 61.237 62.300 -0.317 0.000 0.915 355 V CB 0.879 32.469 31.823 -0.389 0.000 0.988 355 V HN 0.321 nan 8.190 nan 0.000 0.466 356 A N 4.653 127.378 122.820 -0.159 0.000 2.511 356 A HA 0.450 4.788 4.320 0.030 0.000 0.242 356 A C 0.497 178.026 177.584 -0.091 0.000 1.069 356 A CA 0.243 52.229 52.037 -0.085 0.000 0.763 356 A CB -0.208 18.765 19.000 -0.044 0.000 1.001 356 A HN 1.139 nan 8.150 nan 0.000 0.498 357 E N 0.909 121.072 120.200 -0.061 0.000 6.890 357 E HA -0.002 4.366 4.350 0.030 0.000 0.195 357 E C 0.809 177.374 176.600 -0.058 0.000 1.108 357 E CA 0.873 57.242 56.400 -0.053 0.000 1.547 357 E CB -1.228 28.441 29.700 -0.052 0.000 0.935 357 E HN 2.682 nan 8.360 nan 0.000 0.290 358 G N 4.010 112.782 108.800 -0.046 0.000 2.627 358 G HA2 -0.450 3.527 3.960 0.030 0.000 0.312 358 G HA3 -0.450 3.527 3.960 0.030 0.000 0.312 358 G C 0.366 175.234 174.900 -0.054 0.000 1.299 358 G CA 1.565 46.640 45.100 -0.042 0.000 0.989 358 G HN 1.577 nan 8.290 nan 0.000 0.547 359 R N -0.481 119.992 120.500 -0.045 0.000 3.654 359 R HA -0.163 4.195 4.340 0.030 0.000 0.302 359 R C 0.263 176.543 176.300 -0.033 0.000 1.166 359 R CA 1.534 57.607 56.100 -0.046 0.000 0.810 359 R CB -2.389 27.865 30.300 -0.077 0.000 1.323 359 R HN 1.094 nan 8.270 nan 0.000 0.478 360 D N 0.964 121.349 120.400 -0.024 0.000 2.367 360 D HA 0.056 4.714 4.640 0.030 0.000 0.255 360 D C 0.071 176.372 176.300 0.001 0.000 1.300 360 D CA 0.611 54.602 54.000 -0.015 0.000 0.959 360 D CB 0.719 41.511 40.800 -0.015 0.000 1.064 360 D HN 0.525 nan 8.370 nan 0.000 0.509 361 D N 0.978 121.390 120.400 0.020 0.000 4.009 361 D HA -0.095 4.563 4.640 0.030 0.000 0.329 361 D C 0.179 176.564 176.300 0.142 0.000 0.558 361 D CA -0.494 53.537 54.000 0.052 0.000 0.776 361 D CB -1.288 39.533 40.800 0.036 0.000 1.651 361 D HN 0.382 nan 8.370 nan 0.000 0.171 362 L N 2.214 123.488 121.223 0.085 0.000 2.462 362 L HA 0.326 4.684 4.340 0.030 0.000 0.272 362 L C -0.628 176.318 176.870 0.125 0.000 1.166 362 L CA 0.147 55.028 54.840 0.069 0.000 0.880 362 L CB 0.099 42.139 42.059 -0.032 0.000 1.142 362 L HN 0.190 nan 8.230 nan 0.000 0.473 363 Y N 2.202 122.473 120.300 -0.048 0.000 2.615 363 Y HA 0.553 5.121 4.550 0.030 0.000 0.341 363 Y C -0.975 174.893 175.900 -0.054 0.000 1.089 363 Y CA -1.397 56.669 58.100 -0.057 0.000 1.049 363 Y CB 1.058 39.506 38.460 -0.020 0.000 1.296 363 Y HN 0.080 nan 8.280 nan 0.000 0.470 364 V N 2.776 122.545 119.914 -0.241 0.000 2.427 364 V HA 0.069 4.207 4.120 0.030 0.000 0.268 364 V C 0.914 176.951 176.094 -0.095 0.000 1.046 364 V CA 0.624 62.771 62.300 -0.254 0.000 0.970 364 V CB 0.675 32.323 31.823 -0.292 0.000 1.001 364 V HN 1.059 nan 8.190 nan 0.000 0.476 365 S N 2.965 118.520 115.700 -0.241 0.000 2.357 365 S HA -0.015 4.473 4.470 0.030 0.000 0.221 365 S C 0.628 175.342 174.600 0.191 0.000 1.031 365 S CA 1.046 59.236 58.200 -0.018 0.000 0.982 365 S CB 0.043 63.181 63.200 -0.104 0.000 0.853 365 S HN 0.920 nan 8.310 nan 0.000 0.458 366 D N -1.770 118.725 120.400 0.159 0.000 2.615 366 D HA 0.629 5.287 4.640 0.030 0.000 0.267 366 D C -1.770 174.582 176.300 0.087 0.000 1.236 366 D CA -0.191 53.881 54.000 0.120 0.000 0.839 366 D CB 2.186 43.085 40.800 0.165 0.000 1.380 366 D HN 0.257 nan 8.370 nan 0.000 0.433 367 A N 1.260 123.994 122.820 -0.145 0.000 2.429 367 A HA 0.669 5.007 4.320 0.030 0.000 0.289 367 A C -1.738 175.641 177.584 -0.341 0.000 1.043 367 A CA -0.512 51.522 52.037 -0.005 0.000 0.722 367 A CB 0.554 19.781 19.000 0.377 0.000 1.243 367 A HN 0.289 nan 8.150 nan 0.000 0.415 368 F N 0.792 120.838 119.950 0.161 0.000 2.520 368 F HA 0.561 5.106 4.527 0.030 0.000 0.322 368 F C 0.168 176.012 175.800 0.072 0.000 1.103 368 F CA -0.252 57.811 58.000 0.106 0.000 0.926 368 F CB 2.289 41.325 39.000 0.060 0.000 1.154 368 F HN 0.755 nan 8.300 nan 0.000 0.453 369 H N 2.381 121.437 119.070 -0.023 0.000 2.489 369 H HA 0.536 5.110 4.556 0.030 0.000 0.343 369 H C -1.241 173.971 175.328 -0.195 0.000 1.086 369 H CA -0.779 55.165 56.048 -0.174 0.000 1.198 369 H CB 1.451 30.951 29.762 -0.435 0.000 1.490 369 H HN 0.598 nan 8.280 nan 0.000 0.504 370 K N 3.732 123.876 120.400 -0.427 0.000 2.471 370 K HA 0.752 5.090 4.320 0.030 0.000 0.252 370 K C -1.841 174.664 176.600 -0.158 0.000 0.938 370 K CA -0.743 55.444 56.287 -0.167 0.000 0.796 370 K CB 1.389 33.871 32.500 -0.030 0.000 1.161 370 K HN 0.664 nan 8.250 nan 0.000 0.425 371 A N 3.344 126.231 122.820 0.111 0.000 2.469 371 A HA 0.807 5.145 4.320 0.030 0.000 0.299 371 A C -1.898 176.002 177.584 0.526 0.000 1.098 371 A CA -0.687 51.564 52.037 0.357 0.000 0.737 371 A CB 0.983 20.274 19.000 0.486 0.000 1.312 371 A HN 0.686 nan 8.150 nan 0.000 0.414 372 F N 0.950 121.137 119.950 0.394 0.000 2.569 372 F HA 0.731 5.274 4.527 0.027 0.000 0.312 372 F C -1.776 174.005 175.800 -0.031 0.000 1.109 372 F CA -0.960 57.146 58.000 0.176 0.000 0.919 372 F CB 1.941 41.006 39.000 0.109 0.000 1.211 372 F HN 0.628 nan 8.300 nan 0.000 0.446 373 L N 5.062 125.623 121.223 -1.104 0.000 2.505 373 L HA 0.565 4.923 4.340 0.030 0.000 0.266 373 L C -1.835 174.395 176.870 -1.065 0.000 0.954 373 L CA -0.158 53.985 54.840 -1.162 0.000 0.852 373 L CB 2.047 43.104 42.059 -1.670 0.000 1.282 373 L HN 0.761 nan 8.230 nan 0.000 0.403 374 E N 3.635 123.341 120.200 -0.823 0.000 2.224 374 E HA 0.750 5.118 4.350 0.030 0.000 0.265 374 E C -1.944 174.379 176.600 -0.462 0.000 0.878 374 E CA -0.671 55.383 56.400 -0.577 0.000 0.759 374 E CB 1.996 31.489 29.700 -0.345 0.000 1.164 374 E HN 0.521 nan 8.360 nan 0.000 0.414 375 V N 5.273 124.837 119.914 -0.583 0.000 2.638 375 V HA 0.596 4.734 4.120 0.030 0.000 0.306 375 V C -0.454 175.446 176.094 -0.323 0.000 1.052 375 V CA -0.633 61.371 62.300 -0.493 0.000 0.885 375 V CB 1.493 32.767 31.823 -0.915 0.000 0.999 375 V HN 0.927 nan 8.190 nan 0.000 0.424 376 N N 3.509 122.171 118.700 -0.064 0.000 3.505 376 N HA 0.303 5.061 4.740 0.030 0.000 0.349 376 N C -1.323 174.316 175.510 0.214 0.000 1.491 376 N CA -0.989 52.062 53.050 0.001 0.000 0.859 376 N CB 0.861 39.324 38.487 -0.039 0.000 2.068 376 N HN 0.422 nan 8.380 nan 0.000 0.500 377 E N 0.021 120.320 120.200 0.166 0.000 2.242 377 E HA 0.469 4.837 4.350 0.030 0.000 0.275 377 E C -0.635 176.087 176.600 0.203 0.000 1.002 377 E CA -0.496 56.077 56.400 0.290 0.000 0.841 377 E CB 1.121 30.951 29.700 0.217 0.000 1.109 377 E HN 0.647 nan 8.360 nan 0.000 0.394 378 E N 0.766 121.107 120.200 0.234 0.000 3.562 378 E HA -0.360 4.007 4.350 0.030 0.000 0.298 378 E C 0.977 177.601 176.600 0.039 0.000 0.830 378 E CA 0.578 57.051 56.400 0.121 0.000 1.013 378 E CB -1.562 28.195 29.700 0.094 0.000 1.510 378 E HN 0.899 nan 8.360 nan 0.000 0.463 379 G N 0.477 109.285 108.800 0.013 0.000 2.596 379 G HA2 -0.498 3.480 3.960 0.030 0.000 0.304 379 G HA3 -0.498 3.480 3.960 0.030 0.000 0.304 379 G C 0.450 175.336 174.900 -0.024 0.000 1.189 379 G CA 0.967 46.032 45.100 -0.058 0.000 0.986 379 G HN 0.824 nan 8.290 nan 0.000 0.548 385 S N 0.439 116.164 115.700 0.041 0.000 2.749 385 S HA 0.479 4.967 4.470 0.030 0.000 0.246 385 S C 0.250 174.876 174.600 0.043 0.000 1.023 385 S CA 0.870 59.092 58.200 0.037 0.000 1.012 385 S CB -0.396 62.822 63.200 0.031 0.000 0.942 385 S HN 1.719 nan 8.310 nan 0.000 0.531 386 T N -1.348 113.238 114.554 0.054 0.000 2.887 386 T HA 0.930 5.298 4.350 0.030 0.000 0.292 386 T C -0.559 174.179 174.700 0.062 0.000 1.087 386 T CA -0.561 61.575 62.100 0.060 0.000 1.009 386 T CB 1.706 70.619 68.868 0.076 0.000 1.203 386 T HN 0.782 nan 8.240 nan 0.000 0.518 387 A N 0.268 123.123 122.820 0.059 0.000 2.599 387 A HA 0.799 5.137 4.320 0.030 0.000 0.290 387 A C -1.604 176.011 177.584 0.053 0.000 1.101 387 A CA -0.805 51.267 52.037 0.057 0.000 0.674 387 A CB 1.569 20.596 19.000 0.045 0.000 1.277 387 A HN 1.037 nan 8.150 nan 0.000 0.419 388 V N 0.334 120.278 119.914 0.050 0.000 2.638 388 V HA 0.588 4.726 4.120 0.030 0.000 0.306 388 V C -0.993 175.119 176.094 0.030 0.000 1.052 388 V CA -0.481 61.841 62.300 0.037 0.000 0.885 388 V CB 1.883 33.726 31.823 0.034 0.000 0.999 388 V HN 0.794 nan 8.190 nan 0.000 0.424 389 V N 6.299 126.225 119.914 0.019 0.000 2.407 389 V HA 0.525 4.663 4.120 0.030 0.000 0.291 389 V C -0.396 175.702 176.094 0.006 0.000 1.018 389 V CA -0.311 61.998 62.300 0.015 0.000 0.842 389 V CB 1.687 33.518 31.823 0.014 0.000 0.996 389 V HN 0.687 nan 8.190 nan 0.000 0.426 390 I N 4.746 125.319 120.570 0.006 0.000 2.359 390 I HA 0.692 4.880 4.170 0.030 0.000 0.284 390 I C 0.371 176.487 176.117 -0.001 0.000 1.018 390 I CA -0.286 61.012 61.300 -0.004 0.000 1.173 390 I CB 1.520 39.514 38.000 -0.009 0.000 1.326 390 I HN 0.660 nan 8.210 nan 0.000 0.462 391 A N 4.134 126.951 122.820 -0.004 0.000 2.337 391 A HA 0.745 5.083 4.320 0.030 0.000 0.329 391 A C 0.791 178.372 177.584 -0.006 0.000 1.146 391 A CA -0.023 52.013 52.037 -0.002 0.000 0.800 391 A CB 1.191 20.191 19.000 -0.001 0.000 1.220 391 A HN 1.069 nan 8.150 nan 0.000 0.472 392 G N 0.654 109.452 108.800 -0.004 0.000 2.198 392 G HA2 -0.212 3.765 3.960 0.030 0.000 0.257 392 G HA3 -0.212 3.765 3.960 0.030 0.000 0.257 392 G C 0.177 175.071 174.900 -0.010 0.000 1.042 392 G CA 0.743 45.839 45.100 -0.007 0.000 0.791 392 G HN 1.214 nan 8.290 nan 0.000 0.502 393 R N -0.837 119.657 120.500 -0.009 0.000 2.532 393 R HA 0.730 5.088 4.340 0.030 0.000 0.295 393 R C -0.815 175.480 176.300 -0.008 0.000 0.968 393 R CA -0.131 55.961 56.100 -0.014 0.000 0.916 393 R CB 1.726 32.015 30.300 -0.018 0.000 1.124 393 R HN 0.304 nan 8.270 nan 0.000 0.463 394 S N 4.947 120.640 115.700 -0.012 0.000 2.750 394 S HA 0.393 4.881 4.470 0.030 0.000 0.276 394 S C -0.936 173.657 174.600 -0.012 0.000 1.165 394 S CA -0.747 57.449 58.200 -0.007 0.000 1.047 394 S CB 0.571 63.767 63.200 -0.006 0.000 1.056 394 S HN 0.565 nan 8.310 nan 0.000 0.481 395 L N 3.188 124.405 121.223 -0.011 0.000 2.387 395 L HA 0.576 4.934 4.340 0.030 0.000 0.266 395 L C 0.900 177.763 176.870 -0.011 0.000 1.059 395 L CA -1.158 53.672 54.840 -0.017 0.000 0.801 395 L CB 0.553 42.599 42.059 -0.021 0.000 1.223 395 L HN 0.556 nan 8.230 nan 0.000 0.456 396 N N 2.577 121.268 118.700 -0.015 0.000 2.468 396 N HA 0.040 4.798 4.740 0.030 0.000 0.265 396 N C -1.677 173.829 175.510 -0.006 0.000 1.199 396 N CA -1.143 51.900 53.050 -0.011 0.000 0.928 396 N CB 1.302 39.780 38.487 -0.014 0.000 1.059 396 N HN 0.364 nan 8.380 nan 0.000 0.467 397 P HA -0.088 nan 4.420 nan 0.000 0.226 397 P C -0.217 177.085 177.300 0.003 0.000 1.146 397 P CA 0.968 64.071 63.100 0.004 0.000 0.773 397 P CB 0.356 32.059 31.700 0.004 0.000 0.772 398 N N 0.459 119.158 118.700 -0.002 0.000 2.453 398 N HA 0.071 4.829 4.740 0.030 0.000 0.270 398 N C 0.498 176.002 175.510 -0.010 0.000 1.195 398 N CA -0.158 52.890 53.050 -0.003 0.000 0.902 398 N CB 0.156 38.641 38.487 -0.003 0.000 1.186 398 N HN 0.420 nan 8.380 nan 0.000 0.510 399 R N -0.966 119.525 120.500 -0.014 0.000 2.582 399 R HA 0.373 4.731 4.340 0.030 0.000 0.271 399 R C 0.311 176.585 176.300 -0.042 0.000 1.078 399 R CA -0.560 55.520 56.100 -0.034 0.000 1.127 399 R CB 0.777 31.052 30.300 -0.041 0.000 1.038 399 R HN -0.163 nan 8.270 nan 0.000 0.500 400 V N 2.192 122.057 119.914 -0.082 0.000 2.655 400 V HA 0.165 4.303 4.120 0.030 0.000 0.300 400 V C -0.263 175.763 176.094 -0.113 0.000 1.044 400 V CA 0.414 62.647 62.300 -0.113 0.000 1.095 400 V CB 0.940 32.618 31.823 -0.242 0.000 0.952 400 V HN 1.038 nan 8.190 nan 0.000 0.485 401 T N 4.451 118.980 114.554 -0.042 0.000 2.856 401 T HA 0.618 4.986 4.350 0.030 0.000 0.283 401 T C -0.876 173.875 174.700 0.086 0.000 1.008 401 T CA -0.460 61.653 62.100 0.022 0.000 0.997 401 T CB 1.540 70.453 68.868 0.075 0.000 0.992 401 T HN 0.691 nan 8.240 nan 0.000 0.454 402 F N 2.105 122.017 119.950 -0.063 0.000 2.513 402 F HA 0.558 5.101 4.527 0.027 0.000 0.358 402 F C -0.186 175.630 175.800 0.026 0.000 1.118 402 F CA -0.960 57.017 58.000 -0.038 0.000 1.037 402 F CB 1.237 40.171 39.000 -0.110 0.000 1.276 402 F HN 0.647 nan 8.300 nan 0.000 0.446 403 K N 5.104 125.441 120.400 -0.104 0.000 2.419 403 K HA 0.625 4.963 4.320 0.030 0.000 0.244 403 K C -0.380 176.120 176.600 -0.166 0.000 1.045 403 K CA -0.502 55.795 56.287 0.016 0.000 1.004 403 K CB 0.905 33.410 32.500 0.009 0.000 1.376 403 K HN 0.646 nan 8.250 nan 0.000 0.460 404 A N 4.363 127.101 122.820 -0.137 0.000 3.026 404 A HA 0.046 4.384 4.320 0.030 0.000 0.272 404 A C 0.074 177.744 177.584 0.143 0.000 1.782 404 A CA -0.381 51.557 52.037 -0.166 0.000 1.451 404 A CB -0.606 18.146 19.000 -0.414 0.000 1.081 404 A HN 0.833 nan 8.150 nan 0.000 0.611 405 N N 1.058 119.774 118.700 0.026 0.000 2.338 405 N HA 0.118 4.876 4.740 0.030 0.000 0.251 405 N C -0.081 175.049 175.510 -0.632 0.000 1.199 405 N CA -0.404 52.632 53.050 -0.024 0.000 0.879 405 N CB 0.049 38.589 38.487 0.088 0.000 1.159 405 N HN 0.749 nan 8.380 nan 0.000 0.514 406 R N -2.026 118.104 120.500 -0.617 0.000 2.795 406 R HA 0.661 5.019 4.340 0.030 0.000 0.268 406 R C -3.266 172.947 176.300 -0.145 0.000 1.041 406 R CA -1.765 53.958 56.100 -0.629 0.000 0.927 406 R CB 0.029 30.188 30.300 -0.235 0.000 1.235 406 R HN -0.223 nan 8.270 nan 0.000 0.463 407 P HA 0.067 nan 4.420 nan 0.000 0.266 407 P C -1.292 176.178 177.300 0.282 0.000 1.195 407 P CA 0.211 63.447 63.100 0.226 0.000 0.768 407 P CB 0.197 31.967 31.700 0.117 0.000 0.838 408 F N 0.187 120.212 119.950 0.125 0.000 2.686 408 F HA 0.605 5.147 4.527 0.026 0.000 0.311 408 F C -1.745 174.120 175.800 0.109 0.000 1.128 408 F CA -1.474 56.594 58.000 0.114 0.000 0.946 408 F CB 0.762 39.843 39.000 0.136 0.000 1.336 408 F HN -0.053 nan 8.300 nan 0.000 0.457 409 L N 2.613 124.016 121.223 0.300 0.000 2.379 409 L HA 0.816 5.174 4.340 0.030 0.000 0.269 409 L C -0.460 176.600 176.870 0.316 0.000 1.084 409 L CA -1.387 53.540 54.840 0.144 0.000 0.802 409 L CB 1.600 43.763 42.059 0.173 0.000 1.175 409 L HN 0.719 nan 8.230 nan 0.000 0.448 410 V N 2.019 121.973 119.914 0.066 0.000 2.789 410 V HA 0.628 4.766 4.120 0.030 0.000 0.311 410 V C -1.452 174.626 176.094 -0.027 0.000 1.073 410 V CA -0.310 62.150 62.300 0.267 0.000 0.921 410 V CB 2.024 34.068 31.823 0.369 0.000 1.009 410 V HN 0.512 nan 8.190 nan 0.000 0.426 411 F N 5.369 125.488 119.950 0.282 0.000 2.588 411 F HA 0.673 5.218 4.527 0.029 0.000 0.310 411 F C -0.114 175.856 175.800 0.284 0.000 1.082 411 F CA -0.762 57.383 58.000 0.242 0.000 0.929 411 F CB 2.219 41.317 39.000 0.165 0.000 1.254 411 F HN 0.299 nan 8.300 nan 0.000 0.455 412 I N 3.839 124.677 120.570 0.448 0.000 2.411 412 I HA 0.463 4.651 4.170 0.030 0.000 0.284 412 I C -0.687 175.585 176.117 0.257 0.000 1.012 412 I CA -0.626 60.876 61.300 0.336 0.000 1.119 412 I CB 1.451 39.597 38.000 0.243 0.000 1.261 412 I HN 0.641 nan 8.210 nan 0.000 0.448 413 R N 4.177 124.806 120.500 0.214 0.000 2.854 413 R HA 0.585 4.943 4.340 0.030 0.000 0.271 413 R C -0.802 175.559 176.300 0.101 0.000 0.996 413 R CA -0.855 55.331 56.100 0.144 0.000 0.961 413 R CB 2.243 32.628 30.300 0.141 0.000 1.182 413 R HN 0.265 nan 8.270 nan 0.000 0.479 414 E N 2.367 122.606 120.200 0.065 0.000 2.081 414 E HA 0.121 4.489 4.350 0.030 0.000 0.276 414 E C 0.554 177.195 176.600 0.069 0.000 0.950 414 E CA -0.383 56.051 56.400 0.057 0.000 0.776 414 E CB 1.788 31.497 29.700 0.014 0.000 1.094 414 E HN 0.581 nan 8.360 nan 0.000 0.402 415 V N 6.956 126.925 119.914 0.092 0.000 2.244 415 V HA -0.130 4.008 4.120 0.030 0.000 0.244 415 V C -0.813 175.344 176.094 0.106 0.000 1.042 415 V CA 1.673 64.031 62.300 0.096 0.000 1.006 415 V CB -1.268 30.616 31.823 0.103 0.000 0.641 415 V HN 0.589 nan 8.190 nan 0.000 0.446 416 P HA -0.154 nan 4.420 nan 0.000 0.218 416 P C 1.500 178.885 177.300 0.142 0.000 1.146 416 P CA 1.572 64.737 63.100 0.108 0.000 0.813 416 P CB -0.011 31.736 31.700 0.079 0.000 0.778 417 L N -1.655 119.630 121.223 0.103 0.000 2.640 417 L HA 0.203 4.561 4.340 0.030 0.000 0.230 417 L C 0.595 177.486 176.870 0.036 0.000 1.123 417 L CA -0.082 54.812 54.840 0.090 0.000 0.900 417 L CB -0.699 41.374 42.059 0.024 0.000 1.146 417 L HN -0.046 nan 8.230 nan 0.000 0.484 418 N N 1.515 120.241 118.700 0.043 0.000 2.714 418 N HA -0.147 4.611 4.740 0.030 0.000 0.252 418 N C -0.351 175.102 175.510 -0.094 0.000 1.014 418 N CA 0.924 53.944 53.050 -0.050 0.000 0.735 418 N CB -0.601 37.756 38.487 -0.217 0.000 0.924 418 N HN 0.180 nan 8.380 nan 0.000 0.540 419 T N 1.022 115.556 114.554 -0.034 0.000 2.797 419 T HA 0.511 4.879 4.350 0.030 0.000 0.279 419 T C 0.889 175.602 174.700 0.022 0.000 0.991 419 T CA -0.449 61.634 62.100 -0.028 0.000 0.979 419 T CB 1.483 70.331 68.868 -0.034 0.000 0.943 419 T HN 0.072 nan 8.240 nan 0.000 0.444 420 I N 4.426 125.024 120.570 0.046 0.000 2.322 420 I HA 0.239 4.427 4.170 0.030 0.000 0.292 420 I C 1.030 177.183 176.117 0.060 0.000 1.060 420 I CA -0.194 61.174 61.300 0.113 0.000 1.309 420 I CB 0.844 38.946 38.000 0.170 0.000 1.415 420 I HN 0.696 nan 8.210 nan 0.000 0.492 421 I N 5.682 126.282 120.570 0.049 0.000 2.585 421 I HA 0.071 4.259 4.170 0.030 0.000 0.254 421 I C -0.004 175.882 176.117 -0.386 0.000 1.129 421 I CA 0.944 62.159 61.300 -0.142 0.000 1.455 421 I CB 0.142 38.088 38.000 -0.091 0.000 1.111 421 I HN 0.324 nan 8.210 nan 0.000 0.433 422 F N 0.692 120.668 119.950 0.044 0.000 2.631 422 F HA 0.584 5.131 4.527 0.034 0.000 0.308 422 F C -0.268 175.489 175.800 -0.071 0.000 1.097 422 F CA -0.967 56.993 58.000 -0.068 0.000 0.952 422 F CB 1.810 40.837 39.000 0.045 0.000 1.307 422 F HN -0.243 nan 8.300 nan 0.000 0.450 423 M N 0.927 120.495 119.600 -0.054 0.000 2.578 423 M HA 0.990 5.488 4.480 0.030 0.000 0.276 423 M C -1.044 175.182 176.300 -0.123 0.000 1.245 423 M CA -0.468 54.694 55.300 -0.230 0.000 0.871 423 M CB 2.540 34.873 32.600 -0.445 0.000 1.722 423 M HN 0.786 nan 8.290 nan 0.000 0.473 424 G N 0.798 109.519 108.800 -0.132 0.000 2.494 424 G HA2 0.605 4.583 3.960 0.030 0.000 0.308 424 G HA3 0.605 4.583 3.960 0.030 0.000 0.308 424 G C -2.342 172.554 174.900 -0.007 0.000 1.263 424 G CA -0.910 44.281 45.100 0.152 0.000 0.840 424 G HN 0.928 nan 8.290 nan 0.000 0.479 425 R N -0.546 119.975 120.500 0.034 0.000 2.584 425 R HA 0.557 4.915 4.340 0.030 0.000 0.276 425 R C -1.886 174.243 176.300 -0.284 0.000 1.046 425 R CA -0.503 55.538 56.100 -0.097 0.000 0.906 425 R CB 2.203 32.544 30.300 0.068 0.000 1.215 425 R HN 0.445 nan 8.270 nan 0.000 0.449 426 V N 4.445 123.989 119.914 -0.616 0.000 2.257 426 V HA 0.332 4.470 4.120 0.030 0.000 0.269 426 V C 0.849 176.669 176.094 -0.458 0.000 1.040 426 V CA 0.008 61.825 62.300 -0.804 0.000 0.813 426 V CB 0.754 31.628 31.823 -1.581 0.000 1.065 426 V HN 0.933 nan 8.190 nan 0.000 0.457 427 A N 3.701 126.389 122.820 -0.221 0.000 2.147 427 A HA 0.228 4.566 4.320 0.030 0.000 0.211 427 A C 0.956 178.566 177.584 0.043 0.000 1.160 427 A CA 0.533 52.569 52.037 -0.000 0.000 0.781 427 A CB 0.055 19.055 19.000 -0.001 0.000 0.842 427 A HN 0.626 nan 8.150 nan 0.000 0.475 428 N N -0.771 117.794 118.700 -0.226 0.000 2.747 428 N HA 0.160 4.918 4.740 0.030 0.000 0.262 428 N C -2.907 172.339 175.510 -0.440 0.000 1.261 428 N CA -0.894 51.963 53.050 -0.321 0.000 0.809 428 N CB 1.695 40.117 38.487 -0.107 0.000 1.450 428 N HN -0.044 nan 8.380 nan 0.000 0.560 429 P HA 0.177 nan 4.420 nan 0.000 0.251 429 P C 0.262 177.433 177.300 -0.215 0.000 1.223 429 P CA 0.061 62.924 63.100 -0.394 0.000 0.796 429 P CB 0.198 31.640 31.700 -0.430 0.000 1.068 430 c N 1.243 119.702 118.600 -0.234 0.000 2.700 430 c HA 0.245 4.833 4.570 0.030 0.000 0.397 430 c C 1.608 175.661 174.090 -0.061 0.000 1.301 430 c CA -0.632 55.632 56.329 -0.109 0.000 2.219 430 c CB 0.466 42.929 42.510 -0.078 0.000 2.699 430 c HN 0.172 nan 8.230 nan 0.000 0.669 431 V N 0.000 119.895 119.914 -0.032 0.000 2.409 431 V HA 0.000 4.138 4.120 0.030 0.000 0.244 431 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 431 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556