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 2x98_1_A DATA FIRST_RESID 44 DATA SEQUENCE ASPAANAIAY IVDGMGQTQI SAARYLNAYK TAPERFPLNV SPAETPTGFD DATA SEQUENCE AFSSRGSMTT FPDDPYETTT DSAAAATAFA SGVKTYNGAI GGVQTSGGGF DATA SEQUENCE QRVDTVLERA SAQGYATGLI TTTEATHATP AAFAAHVEDR GNQTEIARQY DATA SEQUENCE IEETQPDVIL GGQRRDFEAD ASNGGTLVDA ARDNGYTIAE TAAELDAVDD DATA SEQUENCE PPVLGLFSQE SHLDYYLDRK NDPENTQPNL DAMVDAGVDL LSSAGDPDKG DATA SEQUENCE FFLLVESGRV DHAGHANYPA QVAEQYEATQ VAGQLVEYAE TTAEPTFLVS DATA SEQUENCE TGDHECGGLT LGRDSPYEVE YDVLAAQKAT TSRLRDLLAG VRSADELESI DATA SEQUENCE VAAHTGITAL TDREVAKLRD APGSISTILA ERAGIAFTTD GHTGTDVPVF DATA SEQUENCE AHGPNAARFD AARDNTAVAD ALAAALGVSL 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.601 177.584 0.029 0.000 1.274 44 A CA 0.000 52.049 52.037 0.019 0.000 0.836 44 A CB 0.000 19.010 19.000 0.016 0.000 0.831 45 S N 0.485 116.216 115.700 0.052 0.000 2.634 45 S HA 0.555 5.025 4.470 0.000 0.000 0.261 45 S C -1.647 172.974 174.600 0.035 0.000 1.271 45 S CA -0.253 57.977 58.200 0.049 0.000 0.985 45 S CB 0.223 63.477 63.200 0.091 0.000 0.968 45 S HN 0.418 nan 8.310 nan 0.000 0.568 46 P HA 0.185 nan 4.420 nan 0.000 0.218 46 P C -0.041 177.276 177.300 0.028 0.000 1.149 46 P CA 1.376 64.480 63.100 0.007 0.000 0.817 46 P CB -0.060 31.626 31.700 -0.025 0.000 0.785 47 A N -1.538 121.307 122.820 0.042 0.000 2.435 47 A HA 0.690 5.010 4.320 0.000 0.000 0.304 47 A C 0.802 178.447 177.584 0.102 0.000 1.064 47 A CA -0.032 52.044 52.037 0.065 0.000 0.727 47 A CB 1.416 20.472 19.000 0.093 0.000 1.284 47 A HN -0.013 nan 8.150 nan 0.000 0.415 48 A N 1.566 124.435 122.820 0.082 0.000 2.030 48 A HA 0.237 4.557 4.320 0.000 0.000 0.215 48 A C 0.588 178.237 177.584 0.108 0.000 1.164 48 A CA 0.958 53.076 52.037 0.135 0.000 0.697 48 A CB -0.271 18.763 19.000 0.057 0.000 0.827 48 A HN 0.826 nan 8.150 nan 0.000 0.457 49 N N -1.389 117.265 118.700 -0.077 0.000 2.238 49 N HA 0.635 5.375 4.740 0.000 0.000 0.302 49 N C -0.959 174.448 175.510 -0.171 0.000 1.072 49 N CA -0.018 52.819 53.050 -0.355 0.000 0.792 49 N CB 2.060 40.127 38.487 -0.700 0.000 1.425 49 N HN 0.268 nan 8.380 nan 0.000 0.478 50 A N 1.662 124.406 122.820 -0.125 0.000 2.393 50 A HA 0.779 5.099 4.320 0.000 0.000 0.306 50 A C -1.117 176.511 177.584 0.072 0.000 1.050 50 A CA -0.506 51.612 52.037 0.135 0.000 0.724 50 A CB 0.687 19.874 19.000 0.312 0.000 1.248 50 A HN 0.663 nan 8.150 nan 0.000 0.424 51 I N 1.547 122.158 120.570 0.067 0.000 2.499 51 I HA 0.555 4.725 4.170 0.000 0.000 0.288 51 I C 0.258 176.379 176.117 0.007 0.000 1.048 51 I CA -0.578 60.686 61.300 -0.061 0.000 1.062 51 I CB 2.199 40.191 38.000 -0.014 0.000 1.238 51 I HN 0.729 nan 8.210 nan 0.000 0.426 52 A N 5.812 128.601 122.820 -0.051 0.000 2.260 52 A HA 0.551 4.871 4.320 0.000 0.000 0.314 52 A C -1.426 176.161 177.584 0.006 0.000 1.257 52 A CA -0.257 51.791 52.037 0.019 0.000 0.871 52 A CB 0.436 19.491 19.000 0.091 0.000 1.166 52 A HN 0.593 nan 8.150 nan 0.000 0.522 53 Y N 5.101 125.334 120.300 -0.110 0.000 2.388 53 Y HA 0.534 5.084 4.550 0.000 0.000 0.328 53 Y C -1.036 174.809 175.900 -0.092 0.000 0.963 53 Y CA -1.914 56.133 58.100 -0.089 0.000 1.240 53 Y CB 0.666 39.113 38.460 -0.022 0.000 1.118 53 Y HN 0.480 nan 8.280 nan 0.000 0.484 54 I N 7.508 127.945 120.570 -0.221 0.000 2.336 54 I HA 0.290 4.460 4.170 0.000 0.000 0.292 54 I C -0.499 175.381 176.117 -0.395 0.000 0.991 54 I CA -1.030 60.095 61.300 -0.291 0.000 1.227 54 I CB 1.285 39.244 38.000 -0.068 0.000 1.366 54 I HN 0.304 nan 8.210 nan 0.000 0.466 55 V N 5.575 125.246 119.914 -0.406 0.000 2.328 55 V HA 0.220 4.340 4.120 0.000 0.000 0.278 55 V C 0.197 176.174 176.094 -0.195 0.000 1.021 55 V CA -0.763 61.356 62.300 -0.301 0.000 0.838 55 V CB 1.457 33.115 31.823 -0.275 0.000 0.999 55 V HN 0.623 nan 8.190 nan 0.000 0.447 56 D N 3.862 124.172 120.400 -0.149 0.000 2.348 56 D HA 0.370 5.010 4.640 0.000 0.000 0.253 56 D C 1.168 177.327 176.300 -0.235 0.000 1.161 56 D CA 1.418 55.318 54.000 -0.166 0.000 0.876 56 D CB 1.593 42.355 40.800 -0.062 0.000 1.160 56 D HN 0.889 nan 8.370 nan 0.000 0.459 57 G N 3.739 112.251 108.800 -0.480 0.000 2.176 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 57 G C 0.598 175.378 174.900 -0.201 0.000 0.979 57 G CA 0.389 45.271 45.100 -0.364 0.000 0.641 57 G HN 0.569 nan 8.290 nan 0.000 0.530 58 M N 1.650 121.135 119.600 -0.192 0.000 2.143 58 M HA 0.541 5.021 4.480 0.000 0.000 0.348 58 M C 0.801 177.034 176.300 -0.112 0.000 1.375 58 M CA 0.644 55.873 55.300 -0.117 0.000 1.124 58 M CB 0.257 32.779 32.600 -0.130 0.000 1.669 58 M HN 0.291 nan 8.290 nan 0.000 0.469 59 G N 2.519 111.281 108.800 -0.063 0.000 3.016 59 G HA2 0.248 4.208 3.960 0.000 0.000 0.270 59 G HA3 0.248 4.208 3.960 0.000 0.000 0.270 59 G C -0.118 174.759 174.900 -0.039 0.000 1.352 59 G CA -0.380 44.691 45.100 -0.050 0.000 1.060 59 G HN 0.712 nan 8.290 nan 0.000 0.538 60 Q N -0.942 118.839 119.800 -0.031 0.000 2.224 60 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 60 Q C 2.283 178.294 176.000 0.017 0.000 0.970 60 Q CA 2.627 58.422 55.803 -0.013 0.000 0.865 60 Q CB -0.502 28.228 28.738 -0.014 0.000 0.922 60 Q HN 0.523 nan 8.270 nan 0.000 0.445 61 T N 0.165 114.725 114.554 0.011 0.000 2.777 61 T HA -0.129 4.221 4.350 0.000 0.000 0.266 61 T C 1.508 176.232 174.700 0.040 0.000 1.040 61 T CA 1.329 63.439 62.100 0.018 0.000 1.141 61 T CB -0.145 68.716 68.868 -0.013 0.000 0.868 61 T HN 0.304 nan 8.240 nan 0.000 0.444 62 Q N 0.769 120.591 119.800 0.036 0.000 2.061 62 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 62 Q C 2.236 178.293 176.000 0.096 0.000 0.984 62 Q CA 1.305 57.147 55.803 0.065 0.000 0.846 62 Q CB -0.571 28.197 28.738 0.050 0.000 0.902 62 Q HN 0.526 nan 8.270 nan 0.000 0.421 63 I N -0.191 120.421 120.570 0.071 0.000 2.163 63 I HA -0.318 3.852 4.170 0.000 0.000 0.243 63 I C 2.001 178.210 176.117 0.154 0.000 1.085 63 I CA 1.264 62.623 61.300 0.099 0.000 1.347 63 I CB -0.311 37.704 38.000 0.026 0.000 1.044 63 I HN 0.114 nan 8.210 nan 0.000 0.408 64 S N 0.774 116.567 115.700 0.155 0.000 2.382 64 S HA -0.134 4.336 4.470 0.000 0.000 0.228 64 S C 2.257 177.063 174.600 0.342 0.000 1.027 64 S CA 1.204 59.552 58.200 0.247 0.000 0.991 64 S CB -0.373 62.959 63.200 0.221 0.000 0.823 64 S HN 0.545 nan 8.310 nan 0.000 0.469 65 A N 1.664 124.631 122.820 0.245 0.000 1.902 65 A HA 0.100 4.420 4.320 0.000 0.000 0.217 65 A C 2.352 180.130 177.584 0.322 0.000 1.181 65 A CA 1.699 53.916 52.037 0.300 0.000 0.623 65 A CB -1.038 18.078 19.000 0.194 0.000 0.818 65 A HN 0.525 nan 8.150 nan 0.000 0.443 66 A N -0.568 122.407 122.820 0.257 0.000 1.968 66 A HA -0.091 4.229 4.320 0.000 0.000 0.217 66 A C 2.220 179.952 177.584 0.247 0.000 1.169 66 A CA 1.486 53.682 52.037 0.265 0.000 0.638 66 A CB -0.466 18.681 19.000 0.246 0.000 0.812 66 A HN 0.559 nan 8.150 nan 0.000 0.446 67 R N -1.598 119.028 120.500 0.210 0.000 2.073 67 R HA -0.192 4.148 4.340 0.000 0.000 0.234 67 R C 1.880 178.216 176.300 0.061 0.000 1.134 67 R CA 2.017 58.187 56.100 0.117 0.000 0.952 67 R CB -0.472 29.868 30.300 0.066 0.000 0.850 67 R HN 0.554 nan 8.270 nan 0.000 0.433 68 Y N 0.574 120.861 120.300 -0.022 0.000 2.145 68 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 68 Y C 2.175 177.938 175.900 -0.228 0.000 1.145 68 Y CA 1.447 59.432 58.100 -0.192 0.000 1.148 68 Y CB -0.443 37.621 38.460 -0.659 0.000 0.981 68 Y HN 0.147 nan 8.280 nan 0.000 0.507 69 L N 0.700 121.928 121.223 0.008 0.000 2.012 69 L HA -0.250 4.090 4.340 0.000 0.000 0.210 69 L C 2.030 178.940 176.870 0.068 0.000 1.073 69 L CA 2.166 57.035 54.840 0.047 0.000 0.748 69 L CB -1.091 41.036 42.059 0.114 0.000 0.891 69 L HN 0.246 nan 8.230 nan 0.000 0.431 70 N N -0.325 118.478 118.700 0.170 0.000 2.069 70 N HA -0.205 4.535 4.740 0.000 0.000 0.191 70 N C 1.796 177.387 175.510 0.135 0.000 1.031 70 N CA 1.860 55.052 53.050 0.238 0.000 0.852 70 N CB -0.307 38.349 38.487 0.281 0.000 1.018 70 N HN 0.491 nan 8.380 nan 0.000 0.423 71 A N -0.901 121.992 122.820 0.122 0.000 1.930 71 A HA -0.136 4.184 4.320 0.000 0.000 0.217 71 A C 2.190 179.880 177.584 0.175 0.000 1.175 71 A CA 1.308 53.437 52.037 0.154 0.000 0.627 71 A CB -1.216 17.883 19.000 0.166 0.000 0.815 71 A HN 0.595 nan 8.150 nan 0.000 0.443 72 Y N 0.737 120.983 120.300 -0.091 0.000 2.181 72 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 72 Y C 2.211 178.010 175.900 -0.167 0.000 1.146 72 Y CA 2.239 60.101 58.100 -0.396 0.000 1.164 72 Y CB -0.166 37.811 38.460 -0.806 0.000 0.982 72 Y HN 0.270 nan 8.280 nan 0.000 0.515 73 K N -0.959 119.394 120.400 -0.079 0.000 2.097 73 K HA -0.114 4.206 4.320 0.000 0.000 0.205 73 K C 1.959 178.497 176.600 -0.103 0.000 1.050 73 K CA 1.768 57.997 56.287 -0.096 0.000 0.938 73 K CB -0.249 32.234 32.500 -0.029 0.000 0.718 73 K HN 0.261 nan 8.250 nan 0.000 0.442 74 T N 0.278 114.803 114.554 -0.048 0.000 2.737 74 T HA -0.051 4.299 4.350 0.000 0.000 0.265 74 T C 0.701 175.361 174.700 -0.067 0.000 1.038 74 T CA 1.348 63.430 62.100 -0.029 0.000 1.144 74 T CB 0.063 68.939 68.868 0.012 0.000 0.866 74 T HN 0.274 nan 8.240 nan 0.000 0.434 75 A N 1.063 123.825 122.820 -0.096 0.000 3.124 75 A HA 0.507 4.828 4.320 0.000 0.000 0.295 75 A C -2.143 175.368 177.584 -0.121 0.000 1.199 75 A CA -0.969 51.015 52.037 -0.088 0.000 0.845 75 A CB 0.833 19.819 19.000 -0.023 0.000 1.381 75 A HN 0.019 nan 8.150 nan 0.000 0.537 76 P HA -0.211 nan 4.420 nan 0.000 0.218 76 P C 0.835 178.107 177.300 -0.048 0.000 1.148 76 P CA 1.772 64.611 63.100 -0.436 0.000 0.822 76 P CB 0.328 31.641 31.700 -0.646 0.000 0.784 77 E N 0.437 120.620 120.200 -0.028 0.000 2.106 77 E HA -0.112 4.239 4.350 0.000 0.000 0.192 77 E C 2.153 178.794 176.600 0.068 0.000 0.984 77 E CA 1.023 57.441 56.400 0.031 0.000 0.806 77 E CB -0.998 28.707 29.700 0.008 0.000 0.750 77 E HN 0.297 nan 8.360 nan 0.000 0.458 78 R N -0.249 120.288 120.500 0.061 0.000 2.153 78 R HA 0.091 4.431 4.340 0.000 0.000 0.218 78 R C 0.357 176.718 176.300 0.102 0.000 1.072 78 R CA 0.016 56.153 56.100 0.061 0.000 0.990 78 R CB -0.408 29.912 30.300 0.033 0.000 0.889 78 R HN 0.160 nan 8.270 nan 0.000 0.452 79 F N 4.033 123.993 119.950 0.015 0.000 2.629 79 F HA -0.008 4.519 4.527 -0.000 0.000 0.377 79 F C -1.304 174.557 175.800 0.102 0.000 1.101 79 F CA -1.632 56.409 58.000 0.069 0.000 1.301 79 F CB 0.820 39.913 39.000 0.155 0.000 1.062 79 F HN -0.084 nan 8.300 nan 0.000 0.583 80 P HA 0.070 nan 4.420 nan 0.000 0.261 80 P C 1.201 178.246 177.300 -0.425 0.000 1.352 80 P CA 0.457 62.909 63.100 -1.079 0.000 0.891 80 P CB 0.110 31.231 31.700 -0.966 0.000 1.383 81 L N 0.881 121.982 121.223 -0.203 0.000 2.191 81 L HA -0.119 4.221 4.340 0.000 0.000 0.212 81 L C 2.076 178.881 176.870 -0.108 0.000 1.103 81 L CA 1.339 56.106 54.840 -0.121 0.000 0.769 81 L CB -0.895 41.129 42.059 -0.058 0.000 0.908 81 L HN 0.151 nan 8.230 nan 0.000 0.438 82 N N -0.415 118.232 118.700 -0.089 0.000 2.461 82 N HA -0.068 4.672 4.740 0.000 0.000 0.188 82 N C 1.365 176.820 175.510 -0.093 0.000 1.134 82 N CA 0.412 53.428 53.050 -0.056 0.000 0.878 82 N CB -0.290 38.196 38.487 -0.002 0.000 0.972 82 N HN 0.132 nan 8.380 nan 0.000 0.456 83 V N 0.197 119.994 119.914 -0.196 0.000 2.759 83 V HA -0.094 4.026 4.120 0.000 0.000 0.256 83 V C 1.330 177.288 176.094 -0.227 0.000 1.080 83 V CA 0.777 62.893 62.300 -0.307 0.000 1.101 83 V CB -0.890 30.540 31.823 -0.655 0.000 0.698 83 V HN 0.412 nan 8.190 nan 0.000 0.477 84 S N 0.872 116.478 115.700 -0.157 0.000 2.558 84 S HA 0.004 4.474 4.470 0.000 0.000 0.293 84 S C -1.008 173.551 174.600 -0.069 0.000 1.292 84 S CA -0.762 57.380 58.200 -0.098 0.000 1.063 84 S CB 0.865 64.026 63.200 -0.066 0.000 0.831 84 S HN 0.229 nan 8.310 nan 0.000 0.499 85 P HA 0.057 nan 4.420 nan 0.000 0.226 85 P C 1.011 178.304 177.300 -0.012 0.000 1.153 85 P CA 0.982 64.070 63.100 -0.020 0.000 0.777 85 P CB -0.067 31.636 31.700 0.005 0.000 0.794 86 A N -0.065 122.746 122.820 -0.014 0.000 2.067 86 A HA -0.140 4.180 4.320 0.000 0.000 0.219 86 A C 2.052 179.627 177.584 -0.015 0.000 1.158 86 A CA 1.304 53.335 52.037 -0.010 0.000 0.661 86 A CB -0.548 18.447 19.000 -0.008 0.000 0.801 86 A HN 0.086 nan 8.150 nan 0.000 0.452 87 E N -0.812 119.374 120.200 -0.024 0.000 2.206 87 E HA 0.045 4.395 4.350 0.000 0.000 0.195 87 E C -0.157 176.430 176.600 -0.022 0.000 0.935 87 E CA 0.836 57.222 56.400 -0.024 0.000 0.875 87 E CB 0.148 29.830 29.700 -0.031 0.000 0.841 87 E HN 0.358 nan 8.360 nan 0.000 0.477 88 T N 3.760 118.297 114.554 -0.027 0.000 3.141 88 T HA 0.335 4.685 4.350 0.000 0.000 0.377 88 T C -2.703 171.984 174.700 -0.022 0.000 1.258 88 T CA -1.318 60.769 62.100 -0.022 0.000 1.263 88 T CB 1.779 70.635 68.868 -0.019 0.000 1.066 88 T HN -0.145 nan 8.240 nan 0.000 0.546 89 P HA 0.220 nan 4.420 nan 0.000 0.268 89 P C 0.452 177.735 177.300 -0.028 0.000 1.204 89 P CA -0.131 62.959 63.100 -0.017 0.000 0.768 89 P CB 0.496 32.184 31.700 -0.018 0.000 0.842 90 T N -1.200 113.341 114.554 -0.022 0.000 2.923 90 T HA 0.436 4.786 4.350 0.000 0.000 0.281 90 T C 1.625 176.271 174.700 -0.090 0.000 0.995 90 T CA -0.173 61.897 62.100 -0.049 0.000 0.985 90 T CB 1.002 69.864 68.868 -0.010 0.000 1.114 90 T HN 0.323 nan 8.240 nan 0.000 0.548 91 G N -0.212 108.476 108.800 -0.187 0.000 2.440 91 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 91 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 91 G C 1.046 175.798 174.900 -0.248 0.000 1.154 91 G CA 0.427 45.358 45.100 -0.282 0.000 0.767 91 G HN 0.628 nan 8.290 nan 0.000 0.552 92 F N 1.501 121.341 119.950 -0.184 0.000 2.234 92 F HA 0.057 4.584 4.527 0.000 0.000 0.299 92 F C 2.284 178.006 175.800 -0.131 0.000 1.087 92 F CA 0.976 58.730 58.000 -0.411 0.000 1.340 92 F CB -0.148 38.254 39.000 -0.997 0.000 1.031 92 F HN 0.073 nan 8.300 nan 0.000 0.500 93 D N 0.089 120.554 120.400 0.110 0.000 2.218 93 D HA -0.128 4.512 4.640 0.000 0.000 0.204 93 D C 2.289 178.665 176.300 0.126 0.000 0.976 93 D CA 1.164 55.240 54.000 0.128 0.000 0.853 93 D CB -0.459 40.383 40.800 0.070 0.000 0.939 93 D HN 0.252 nan 8.370 nan 0.000 0.481 94 A N 0.229 123.089 122.820 0.066 0.000 2.067 94 A HA -0.082 4.238 4.320 0.000 0.000 0.219 94 A C 0.710 178.255 177.584 -0.064 0.000 1.158 94 A CA 0.194 52.206 52.037 -0.043 0.000 0.661 94 A CB -0.589 18.299 19.000 -0.188 0.000 0.801 94 A HN 0.047 nan 8.150 nan 0.000 0.452 95 F N 1.017 120.929 119.950 -0.065 0.000 2.538 95 F HA 0.100 4.627 4.527 0.000 0.000 0.371 95 F C 1.978 177.931 175.800 0.255 0.000 1.087 95 F CA 0.498 58.545 58.000 0.079 0.000 1.250 95 F CB 0.797 39.917 39.000 0.199 0.000 1.110 95 F HN 0.221 nan 8.300 nan 0.000 0.570 96 S N 0.181 116.241 115.700 0.601 0.000 2.402 96 S HA -0.015 4.455 4.470 0.000 0.000 0.229 96 S C 0.685 175.453 174.600 0.281 0.000 1.021 96 S CA 0.569 58.976 58.200 0.344 0.000 0.974 96 S CB -0.127 63.182 63.200 0.182 0.000 0.800 96 S HN 0.415 nan 8.310 nan 0.000 0.484 97 S N 1.506 117.405 115.700 0.333 0.000 2.568 97 S HA 0.760 5.230 4.470 0.000 0.000 0.293 97 S C -0.710 174.038 174.600 0.247 0.000 1.089 97 S CA -1.016 57.337 58.200 0.255 0.000 0.945 97 S CB 1.913 65.254 63.200 0.236 0.000 1.077 97 S HN 0.658 nan 8.310 nan 0.000 0.485 98 R N 0.459 121.031 120.500 0.119 0.000 2.740 98 R HA 0.849 5.189 4.340 0.000 0.000 0.273 98 R C -0.434 175.811 176.300 -0.091 0.000 0.998 98 R CA -0.812 55.231 56.100 -0.096 0.000 0.900 98 R CB 1.098 31.287 30.300 -0.185 0.000 1.223 98 R HN 0.785 nan 8.270 nan 0.000 0.466 99 G N 0.130 108.819 108.800 -0.184 0.000 2.846 99 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 99 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 99 G C -1.421 173.386 174.900 -0.155 0.000 1.242 99 G CA -0.177 44.871 45.100 -0.087 0.000 0.800 99 G HN 0.874 nan 8.290 nan 0.000 0.538 100 S N -1.584 114.075 115.700 -0.068 0.000 2.599 100 S HA 0.807 5.277 4.470 0.000 0.000 0.287 100 S C -0.721 173.876 174.600 -0.005 0.000 1.105 100 S CA -0.598 57.560 58.200 -0.070 0.000 0.899 100 S CB 2.101 65.274 63.200 -0.046 0.000 1.100 100 S HN 0.966 nan 8.310 nan 0.000 0.482 101 M N 2.656 122.257 119.600 0.001 0.000 2.326 101 M HA 0.435 4.915 4.480 0.000 0.000 0.292 101 M C -0.782 175.548 176.300 0.049 0.000 1.081 101 M CA -0.282 55.047 55.300 0.048 0.000 0.919 101 M CB 2.257 34.899 32.600 0.071 0.000 1.634 101 M HN 0.993 nan 8.290 nan 0.000 0.451 102 T N 0.300 114.890 114.554 0.060 0.000 2.897 102 T HA 0.387 4.737 4.350 0.000 0.000 0.294 102 T C 0.817 175.474 174.700 -0.070 0.000 1.004 102 T CA 0.023 62.172 62.100 0.080 0.000 1.106 102 T CB 0.881 69.893 68.868 0.239 0.000 0.949 102 T HN 0.797 nan 8.240 nan 0.000 0.520 103 T N -0.976 113.560 114.554 -0.031 0.000 3.040 103 T HA 0.255 4.605 4.350 0.000 0.000 0.266 103 T C 0.453 175.054 174.700 -0.166 0.000 1.005 103 T CA -0.812 61.226 62.100 -0.104 0.000 0.906 103 T CB -0.630 68.258 68.868 0.034 0.000 1.082 103 T HN 0.661 nan 8.240 nan 0.000 0.531 104 F N 2.523 122.490 119.950 0.027 0.000 2.589 104 F HA 0.591 5.118 4.527 -0.000 0.000 0.352 104 F C -2.432 173.372 175.800 0.006 0.000 1.168 104 F CA -2.316 55.698 58.000 0.023 0.000 1.353 104 F CB -0.391 38.622 39.000 0.022 0.000 1.116 104 F HN -0.096 nan 8.300 nan 0.000 0.608 105 P HA 0.163 nan 4.420 nan 0.000 0.286 105 P C -1.374 176.059 177.300 0.221 0.000 1.292 105 P CA -0.394 62.767 63.100 0.101 0.000 0.842 105 P CB 1.368 33.119 31.700 0.085 0.000 1.207 106 D N 0.099 120.583 120.400 0.140 0.000 2.557 106 D HA 0.247 4.887 4.640 0.000 0.000 0.236 106 D C -1.092 175.286 176.300 0.130 0.000 1.154 106 D CA 0.032 54.115 54.000 0.139 0.000 0.985 106 D CB -0.912 39.953 40.800 0.110 0.000 1.010 106 D HN 0.174 nan 8.370 nan 0.000 0.516 107 D N 1.316 121.784 120.400 0.113 0.000 2.342 107 D HA 0.374 5.014 4.640 0.000 0.000 0.243 107 D C -1.252 175.035 176.300 -0.022 0.000 1.019 107 D CA -1.801 52.258 54.000 0.099 0.000 0.864 107 D CB 1.874 42.752 40.800 0.130 0.000 1.315 107 D HN 0.038 nan 8.370 nan 0.000 0.468 108 P HA -0.064 nan 4.420 nan 0.000 0.221 108 P C 0.086 177.007 177.300 -0.631 0.000 1.150 108 P CA 1.171 63.993 63.100 -0.463 0.000 0.800 108 P CB 0.313 31.587 31.700 -0.711 0.000 0.787 109 Y N -0.871 119.446 120.300 0.029 0.000 2.652 109 Y HA 0.292 4.842 4.550 0.000 0.000 0.274 109 Y C 1.029 176.946 175.900 0.027 0.000 1.148 109 Y CA -0.438 57.674 58.100 0.020 0.000 1.219 109 Y CB 0.046 38.513 38.460 0.011 0.000 1.337 109 Y HN -0.132 nan 8.280 nan 0.000 0.490 110 E N 0.598 120.910 120.200 0.187 0.000 2.216 110 E HA 0.212 4.562 4.350 0.000 0.000 0.279 110 E C 0.461 177.126 176.600 0.109 0.000 0.997 110 E CA 0.319 56.798 56.400 0.132 0.000 0.817 110 E CB 1.448 31.218 29.700 0.117 0.000 1.096 110 E HN 0.248 nan 8.360 nan 0.000 0.393 111 T N -1.348 113.263 114.554 0.096 0.000 3.057 111 T HA 0.029 4.379 4.350 0.000 0.000 0.254 111 T C 0.840 175.619 174.700 0.132 0.000 1.094 111 T CA 0.013 62.172 62.100 0.098 0.000 1.088 111 T CB 0.244 69.150 68.868 0.064 0.000 0.934 111 T HN 0.206 nan 8.240 nan 0.000 0.497 112 T N 2.606 117.229 114.554 0.116 0.000 2.795 112 T HA 0.481 4.831 4.350 0.000 0.000 0.282 112 T C -0.056 174.712 174.700 0.114 0.000 0.980 112 T CA -0.384 61.791 62.100 0.124 0.000 1.012 112 T CB 1.632 70.566 68.868 0.110 0.000 0.936 112 T HN 0.215 nan 8.240 nan 0.000 0.457 113 T N 2.950 117.575 114.554 0.118 0.000 2.898 113 T HA 0.218 4.568 4.350 0.000 0.000 0.301 113 T C 0.095 174.862 174.700 0.113 0.000 1.049 113 T CA -0.652 61.502 62.100 0.091 0.000 1.095 113 T CB 0.248 69.148 68.868 0.052 0.000 0.976 113 T HN 0.776 nan 8.240 nan 0.000 0.539 114 D N 1.446 121.904 120.400 0.096 0.000 2.478 114 D HA 0.294 4.934 4.640 0.000 0.000 0.263 114 D C 0.961 177.362 176.300 0.168 0.000 1.153 114 D CA -0.612 53.478 54.000 0.149 0.000 1.038 114 D CB 0.649 41.496 40.800 0.079 0.000 1.120 114 D HN 0.410 nan 8.370 nan 0.000 0.564 115 S N -0.589 115.260 115.700 0.249 0.000 2.428 115 S HA 0.031 4.501 4.470 0.000 0.000 0.230 115 S C 1.841 176.506 174.600 0.108 0.000 1.014 115 S CA 0.751 59.095 58.200 0.239 0.000 0.957 115 S CB -0.321 63.070 63.200 0.317 0.000 0.784 115 S HN 0.646 nan 8.310 nan 0.000 0.499 116 A N 1.915 124.766 122.820 0.053 0.000 1.873 116 A HA 0.215 4.535 4.320 0.000 0.000 0.215 116 A C 2.381 179.922 177.584 -0.072 0.000 1.186 116 A CA 1.501 53.532 52.037 -0.010 0.000 0.616 116 A CB -1.144 17.837 19.000 -0.032 0.000 0.823 116 A HN 0.501 nan 8.150 nan 0.000 0.442 117 A N -0.173 122.598 122.820 -0.082 0.000 1.902 117 A HA 0.185 4.505 4.320 0.000 0.000 0.217 117 A C 2.488 179.951 177.584 -0.202 0.000 1.181 117 A CA 2.075 54.032 52.037 -0.135 0.000 0.623 117 A CB -0.966 17.982 19.000 -0.086 0.000 0.818 117 A HN 1.012 nan 8.150 nan 0.000 0.443 118 A N -0.232 122.457 122.820 -0.217 0.000 1.898 118 A HA 0.221 4.541 4.320 0.000 0.000 0.216 118 A C 2.482 179.618 177.584 -0.745 0.000 1.181 118 A CA 1.921 53.667 52.037 -0.485 0.000 0.620 118 A CB -0.936 17.852 19.000 -0.353 0.000 0.819 118 A HN 1.012 nan 8.150 nan 0.000 0.442 119 A N -1.037 121.599 122.820 -0.307 0.000 1.930 119 A HA -0.043 4.277 4.320 0.000 0.000 0.217 119 A C 2.261 179.738 177.584 -0.178 0.000 1.175 119 A CA 2.144 54.150 52.037 -0.052 0.000 0.627 119 A CB -1.179 17.941 19.000 0.200 0.000 0.815 119 A HN 0.412 nan 8.150 nan 0.000 0.443 120 T N 0.395 114.831 114.554 -0.197 0.000 2.746 120 T HA -0.051 4.299 4.350 0.000 0.000 0.267 120 T C 2.206 176.779 174.700 -0.212 0.000 1.039 120 T CA 1.537 63.515 62.100 -0.204 0.000 1.142 120 T CB -0.415 68.357 68.868 -0.161 0.000 0.866 120 T HN 0.596 nan 8.240 nan 0.000 0.444 121 A N 1.248 123.914 122.820 -0.256 0.000 1.877 121 A HA -0.026 4.294 4.320 0.000 0.000 0.216 121 A C 1.922 179.465 177.584 -0.068 0.000 1.186 121 A CA 1.342 53.254 52.037 -0.209 0.000 0.620 121 A CB -0.934 17.889 19.000 -0.294 0.000 0.822 121 A HN 0.431 nan 8.150 nan 0.000 0.443 122 F N 0.024 119.945 119.950 -0.048 0.000 2.171 122 F HA -0.056 4.471 4.527 0.000 0.000 0.300 122 F C 2.692 178.441 175.800 -0.084 0.000 1.090 122 F CA 0.514 58.536 58.000 0.037 0.000 1.293 122 F CB -0.923 38.205 39.000 0.212 0.000 1.013 122 F HN 0.283 nan 8.300 nan 0.000 0.486 123 A N -1.898 120.768 122.820 -0.258 0.000 2.044 123 A HA 0.099 4.419 4.320 0.000 0.000 0.213 123 A C 2.059 179.481 177.584 -0.271 0.000 1.169 123 A CA 1.348 52.990 52.037 -0.659 0.000 0.724 123 A CB -0.331 17.867 19.000 -1.337 0.000 0.840 123 A HN 0.247 nan 8.150 nan 0.000 0.463 124 S N -2.762 112.837 115.700 -0.168 0.000 2.649 124 S HA 0.402 4.872 4.470 0.000 0.000 0.246 124 S C 1.106 175.672 174.600 -0.057 0.000 1.057 124 S CA 0.528 58.667 58.200 -0.100 0.000 1.051 124 S CB 0.883 64.025 63.200 -0.098 0.000 1.018 124 S HN 1.599 nan 8.310 nan 0.000 0.569 125 G N 2.007 110.783 108.800 -0.042 0.000 2.137 125 G HA2 -0.220 3.740 3.960 0.000 0.000 0.237 125 G HA3 -0.220 3.740 3.960 0.000 0.000 0.237 125 G C 0.037 174.917 174.900 -0.032 0.000 1.002 125 G CA 0.328 45.420 45.100 -0.014 0.000 0.702 125 G HN 1.195 nan 8.290 nan 0.000 0.515 126 V N -4.011 115.867 119.914 -0.059 0.000 2.876 126 V HA 0.872 4.992 4.120 0.000 0.000 0.312 126 V C 0.020 176.065 176.094 -0.082 0.000 1.085 126 V CA -2.017 60.248 62.300 -0.059 0.000 0.945 126 V CB 2.043 33.831 31.823 -0.059 0.000 1.017 126 V HN 0.117 nan 8.190 nan 0.000 0.428 127 K N 1.695 122.059 120.400 -0.060 0.000 2.237 127 K HA 0.657 4.977 4.320 0.000 0.000 0.270 127 K C -0.097 176.474 176.600 -0.048 0.000 1.015 127 K CA 0.055 56.304 56.287 -0.064 0.000 0.949 127 K CB 1.645 34.146 32.500 0.001 0.000 0.976 127 K HN 1.051 nan 8.250 nan 0.000 0.472 128 T N 0.606 115.120 114.554 -0.066 0.000 2.696 128 T HA 0.456 4.806 4.350 0.000 0.000 0.291 128 T C -1.263 173.425 174.700 -0.020 0.000 1.095 128 T CA -0.734 61.325 62.100 -0.069 0.000 1.026 128 T CB 0.380 69.133 68.868 -0.191 0.000 1.390 128 T HN 0.408 nan 8.240 nan 0.000 0.513 129 Y N 0.877 121.202 120.300 0.041 0.000 2.300 129 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 129 Y C 0.452 176.380 175.900 0.047 0.000 1.270 129 Y CA -1.273 56.854 58.100 0.045 0.000 1.352 129 Y CB -0.050 38.441 38.460 0.051 0.000 1.286 129 Y HN 0.341 nan 8.280 nan 0.000 0.536 130 N N 1.370 120.202 118.700 0.221 0.000 2.440 130 N HA 0.292 5.032 4.740 0.000 0.000 0.265 130 N C 0.954 176.574 175.510 0.184 0.000 1.239 130 N CA 1.214 54.343 53.050 0.132 0.000 0.909 130 N CB 0.833 39.394 38.487 0.123 0.000 1.066 130 N HN 1.073 nan 8.380 nan 0.000 0.474 131 G N 0.314 109.141 108.800 0.046 0.000 2.218 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 131 G C 0.206 175.082 174.900 -0.040 0.000 0.994 131 G CA 0.020 45.152 45.100 0.054 0.000 0.637 131 G HN 0.870 nan 8.290 nan 0.000 0.505 132 A N 1.101 123.721 122.820 -0.332 0.000 2.440 132 A HA 0.628 4.948 4.320 0.000 0.000 0.251 132 A C 0.199 177.698 177.584 -0.141 0.000 1.089 132 A CA 0.275 52.056 52.037 -0.426 0.000 0.779 132 A CB 0.210 18.581 19.000 -1.048 0.000 1.022 132 A HN 0.632 nan 8.150 nan 0.000 0.492 133 I N 2.382 122.956 120.570 0.007 0.000 2.411 133 I HA 0.400 4.570 4.170 0.000 0.000 0.284 133 I C 1.138 177.336 176.117 0.135 0.000 1.012 133 I CA 0.631 61.948 61.300 0.029 0.000 1.119 133 I CB 0.217 38.224 38.000 0.011 0.000 1.261 133 I HN 1.127 nan 8.210 nan 0.000 0.448 134 G N 4.415 113.244 108.800 0.048 0.000 2.198 134 G HA2 -0.100 3.860 3.960 0.000 0.000 0.260 134 G HA3 -0.100 3.860 3.960 0.000 0.000 0.260 134 G C 0.383 175.419 174.900 0.227 0.000 1.025 134 G CA 0.208 45.368 45.100 0.100 0.000 0.769 134 G HN 1.168 nan 8.290 nan 0.000 0.507 135 G N -2.417 106.411 108.800 0.047 0.000 2.550 135 G HA2 0.882 4.842 3.960 0.000 0.000 0.293 135 G HA3 0.882 4.842 3.960 0.000 0.000 0.293 135 G C -0.726 173.966 174.900 -0.347 0.000 1.402 135 G CA 0.446 45.307 45.100 -0.398 0.000 0.784 135 G HN 1.722 nan 8.290 nan 0.000 0.482 136 V N -2.528 117.107 119.914 -0.465 0.000 2.962 136 V HA 0.842 4.962 4.120 0.000 0.000 0.313 136 V C -0.641 175.444 176.094 -0.016 0.000 1.099 136 V CA -1.183 61.034 62.300 -0.139 0.000 0.971 136 V CB 1.804 33.567 31.823 -0.100 0.000 1.028 136 V HN 0.816 nan 8.190 nan 0.000 0.430 137 Q N 2.713 122.660 119.800 0.246 0.000 2.322 137 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 137 Q C 0.027 176.072 176.000 0.076 0.000 0.960 137 Q CA 0.232 56.158 55.803 0.206 0.000 0.934 137 Q CB 0.859 29.709 28.738 0.187 0.000 1.200 137 Q HN 1.195 nan 8.270 nan 0.000 0.435 138 T N 0.153 114.727 114.554 0.034 0.000 2.902 138 T HA 0.386 4.736 4.350 0.000 0.000 0.283 138 T C 0.991 175.698 174.700 0.011 0.000 1.009 138 T CA -0.148 61.957 62.100 0.009 0.000 1.051 138 T CB 1.405 70.266 68.868 -0.012 0.000 0.999 138 T HN 0.584 nan 8.240 nan 0.000 0.474 139 S N 1.436 117.138 115.700 0.003 0.000 2.428 139 S HA 0.089 4.559 4.470 0.000 0.000 0.230 139 S C 2.100 176.700 174.600 -0.000 0.000 1.014 139 S CA 0.550 58.750 58.200 -0.001 0.000 0.957 139 S CB -0.841 62.356 63.200 -0.005 0.000 0.784 139 S HN 0.992 nan 8.310 nan 0.000 0.499 140 G N 0.920 109.719 108.800 -0.001 0.000 2.492 140 G HA2 0.406 4.366 3.960 0.000 0.000 0.214 140 G HA3 0.406 4.366 3.960 0.000 0.000 0.214 140 G C 0.890 175.792 174.900 0.004 0.000 1.147 140 G CA 0.337 45.437 45.100 -0.000 0.000 0.809 140 G HN 0.731 nan 8.290 nan 0.000 0.533 141 G N -0.808 107.996 108.800 0.007 0.000 4.773 141 G HA2 0.537 4.497 3.960 0.000 0.000 0.269 141 G HA3 0.537 4.497 3.960 0.000 0.000 0.269 141 G C 0.758 175.679 174.900 0.034 0.000 0.992 141 G CA 0.590 45.699 45.100 0.015 0.000 0.775 141 G HN 1.065 nan 8.290 nan 0.000 0.471 142 G N 0.659 109.485 108.800 0.044 0.000 2.574 142 G HA2 -0.155 3.806 3.960 0.000 0.000 0.282 142 G HA3 -0.155 3.806 3.960 0.000 0.000 0.282 142 G C 0.092 175.073 174.900 0.136 0.000 1.257 142 G CA 0.006 45.158 45.100 0.086 0.000 0.956 142 G HN 1.088 nan 8.290 nan 0.000 0.560 143 F N 1.636 121.614 119.950 0.047 0.000 2.538 143 F HA 0.572 5.099 4.527 0.000 0.000 0.371 143 F C 0.468 176.300 175.800 0.052 0.000 1.087 143 F CA 0.345 58.395 58.000 0.082 0.000 1.250 143 F CB 1.158 40.219 39.000 0.103 0.000 1.110 143 F HN 0.609 nan 8.300 nan 0.000 0.570 144 Q N 5.536 124.995 119.800 -0.567 0.000 2.337 144 Q HA 0.382 4.723 4.340 0.000 0.000 0.270 144 Q C -0.904 174.699 176.000 -0.662 0.000 1.043 144 Q CA -0.683 54.870 55.803 -0.416 0.000 0.794 144 Q CB 1.380 29.985 28.738 -0.221 0.000 1.281 144 Q HN 0.678 nan 8.270 nan 0.000 0.446 145 R N 0.834 121.093 120.500 -0.401 0.000 2.643 145 R HA 0.405 4.745 4.340 0.000 0.000 0.270 145 R C -0.202 175.956 176.300 -0.236 0.000 1.061 145 R CA -0.280 55.631 56.100 -0.314 0.000 1.107 145 R CB 0.309 30.401 30.300 -0.346 0.000 0.999 145 R HN 0.487 nan 8.270 nan 0.000 0.460 146 V N -1.282 118.558 119.914 -0.122 0.000 2.715 146 V HA 0.334 4.454 4.120 0.000 0.000 0.310 146 V C -0.412 175.700 176.094 0.030 0.000 1.054 146 V CA -1.447 60.812 62.300 -0.067 0.000 0.928 146 V CB 1.834 33.614 31.823 -0.072 0.000 1.007 146 V HN 0.770 nan 8.190 nan 0.000 0.437 147 D N 1.990 122.394 120.400 0.007 0.000 2.357 147 D HA 0.445 5.085 4.640 0.000 0.000 0.242 147 D C 0.432 176.764 176.300 0.054 0.000 1.153 147 D CA 0.104 54.142 54.000 0.063 0.000 0.918 147 D CB 1.149 41.963 40.800 0.024 0.000 1.181 147 D HN 1.000 nan 8.370 nan 0.000 0.435 148 T N -3.225 111.368 114.554 0.066 0.000 2.942 148 T HA 0.318 4.668 4.350 0.000 0.000 0.289 148 T C 0.776 175.448 174.700 -0.047 0.000 1.044 148 T CA -0.778 61.306 62.100 -0.027 0.000 1.023 148 T CB 1.500 70.342 68.868 -0.044 0.000 1.123 148 T HN 0.194 nan 8.240 nan 0.000 0.512 149 V N 2.205 122.049 119.914 -0.117 0.000 2.490 149 V HA -0.020 4.100 4.120 0.000 0.000 0.250 149 V C 2.263 178.186 176.094 -0.286 0.000 1.061 149 V CA 2.014 64.192 62.300 -0.204 0.000 1.064 149 V CB -0.906 30.755 31.823 -0.271 0.000 0.670 149 V HN 0.856 nan 8.190 nan 0.000 0.461 150 L N -0.127 120.977 121.223 -0.198 0.000 2.017 150 L HA -0.204 4.136 4.340 0.000 0.000 0.208 150 L C 2.553 179.465 176.870 0.071 0.000 1.073 150 L CA 2.348 57.165 54.840 -0.038 0.000 0.745 150 L CB -0.354 41.876 42.059 0.284 0.000 0.894 150 L HN 0.417 nan 8.230 nan 0.000 0.432 151 E N -0.717 119.534 120.200 0.085 0.000 2.077 151 E HA -0.202 4.148 4.350 0.000 0.000 0.193 151 E C 2.220 178.872 176.600 0.087 0.000 0.989 151 E CA 0.810 57.276 56.400 0.111 0.000 0.800 151 E CB -0.019 29.760 29.700 0.131 0.000 0.746 151 E HN 0.357 nan 8.360 nan 0.000 0.452 152 R N 0.569 121.097 120.500 0.046 0.000 2.081 152 R HA -0.032 4.308 4.340 0.000 0.000 0.235 152 R C 2.211 178.562 176.300 0.085 0.000 1.131 152 R CA 1.256 57.384 56.100 0.047 0.000 0.960 152 R CB -0.997 29.310 30.300 0.012 0.000 0.856 152 R HN 0.183 nan 8.270 nan 0.000 0.436 153 A N 0.424 123.279 122.820 0.058 0.000 1.902 153 A HA -0.164 4.156 4.320 0.000 0.000 0.217 153 A C 2.424 180.196 177.584 0.314 0.000 1.181 153 A CA 1.964 54.101 52.037 0.167 0.000 0.623 153 A CB -0.740 18.245 19.000 -0.025 0.000 0.818 153 A HN 0.340 nan 8.150 nan 0.000 0.443 154 S N -0.341 115.490 115.700 0.219 0.000 2.370 154 S HA -0.116 4.354 4.470 0.000 0.000 0.226 154 S C 2.146 176.840 174.600 0.157 0.000 1.033 154 S CA 1.663 59.983 58.200 0.201 0.000 1.011 154 S CB -0.483 62.819 63.200 0.169 0.000 0.852 154 S HN 0.858 nan 8.310 nan 0.000 0.457 155 A N 0.476 123.376 122.820 0.133 0.000 2.019 155 A HA -0.042 4.278 4.320 0.000 0.000 0.219 155 A C 1.958 179.598 177.584 0.092 0.000 1.164 155 A CA 1.221 53.318 52.037 0.099 0.000 0.644 155 A CB -0.324 18.724 19.000 0.081 0.000 0.805 155 A HN 0.562 nan 8.150 nan 0.000 0.449 156 Q N -1.565 118.314 119.800 0.131 0.000 2.280 156 Q HA 0.241 4.581 4.340 0.000 0.000 0.201 156 Q C 1.074 177.072 176.000 -0.004 0.000 0.890 156 Q CA 0.694 56.552 55.803 0.092 0.000 0.947 156 Q CB 0.347 29.185 28.738 0.166 0.000 1.081 156 Q HN 0.959 nan 8.270 nan 0.000 0.502 157 G N 0.195 109.019 108.800 0.040 0.000 2.176 157 G HA2 -0.274 3.687 3.960 0.000 0.000 0.232 157 G HA3 -0.274 3.687 3.960 0.000 0.000 0.232 157 G C -0.287 174.594 174.900 -0.032 0.000 0.986 157 G CA -0.395 44.692 45.100 -0.022 0.000 0.643 157 G HN 0.288 nan 8.290 nan 0.000 0.522 158 Y N 1.343 121.702 120.300 0.098 0.000 2.411 158 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 158 Y C 1.151 177.146 175.900 0.159 0.000 1.186 158 Y CA 0.341 58.523 58.100 0.137 0.000 1.381 158 Y CB 0.882 39.442 38.460 0.166 0.000 1.273 158 Y HN 0.453 nan 8.280 nan 0.000 0.546 159 A N 2.045 125.073 122.820 0.347 0.000 2.386 159 A HA 0.574 4.895 4.320 0.000 0.000 0.248 159 A C 0.076 177.850 177.584 0.317 0.000 1.082 159 A CA 0.024 52.215 52.037 0.257 0.000 0.789 159 A CB -0.052 19.072 19.000 0.206 0.000 1.025 159 A HN 0.755 nan 8.150 nan 0.000 0.490 160 T N -1.218 113.467 114.554 0.219 0.000 2.912 160 T HA 0.759 5.109 4.350 0.000 0.000 0.299 160 T C -0.267 174.492 174.700 0.100 0.000 1.052 160 T CA -0.026 62.217 62.100 0.238 0.000 0.996 160 T CB 1.787 70.826 68.868 0.286 0.000 1.070 160 T HN 1.649 nan 8.240 nan 0.000 0.465 161 G N 1.191 110.007 108.800 0.026 0.000 2.660 161 G HA2 0.679 4.639 3.960 0.000 0.000 0.294 161 G HA3 0.679 4.639 3.960 0.000 0.000 0.294 161 G C -1.789 173.046 174.900 -0.108 0.000 1.369 161 G CA -1.107 43.953 45.100 -0.067 0.000 0.912 161 G HN 0.893 nan 8.290 nan 0.000 0.479 162 L N 0.927 122.090 121.223 -0.100 0.000 2.409 162 L HA 0.619 4.959 4.340 0.000 0.000 0.272 162 L C -0.813 176.020 176.870 -0.062 0.000 0.980 162 L CA -0.640 54.139 54.840 -0.101 0.000 0.826 162 L CB 2.199 44.196 42.059 -0.103 0.000 1.268 162 L HN 0.307 nan 8.230 nan 0.000 0.407 163 I N 2.095 122.632 120.570 -0.055 0.000 2.512 163 I HA 0.536 4.706 4.170 0.000 0.000 0.287 163 I C -0.478 175.655 176.117 0.028 0.000 1.069 163 I CA -0.212 61.079 61.300 -0.015 0.000 1.056 163 I CB 2.470 40.429 38.000 -0.069 0.000 1.229 163 I HN 0.546 nan 8.210 nan 0.000 0.429 164 T N 1.599 116.200 114.554 0.079 0.000 2.868 164 T HA 0.276 4.626 4.350 0.000 0.000 0.306 164 T C 0.649 175.416 174.700 0.111 0.000 1.224 164 T CA -0.186 61.973 62.100 0.098 0.000 1.012 164 T CB 1.653 70.602 68.868 0.136 0.000 1.221 164 T HN 0.728 nan 8.240 nan 0.000 0.499 165 T N -0.226 114.379 114.554 0.085 0.000 3.129 165 T HA 0.212 4.562 4.350 0.000 0.000 0.251 165 T C 1.106 175.869 174.700 0.106 0.000 1.117 165 T CA 0.652 62.802 62.100 0.083 0.000 1.034 165 T CB -0.578 68.318 68.868 0.047 0.000 0.968 165 T HN 0.798 nan 8.240 nan 0.000 0.526 166 T N -0.340 114.287 114.554 0.121 0.000 2.884 166 T HA 0.420 4.770 4.350 0.000 0.000 0.277 166 T C -0.094 174.797 174.700 0.317 0.000 0.976 166 T CA -0.957 61.281 62.100 0.231 0.000 0.956 166 T CB 0.751 69.656 68.868 0.061 0.000 1.113 166 T HN 0.324 nan 8.240 nan 0.000 0.554 167 E N 0.042 120.478 120.200 0.393 0.000 2.653 167 E HA 0.171 4.521 4.350 0.000 0.000 0.264 167 E C 1.324 178.109 176.600 0.309 0.000 0.949 167 E CA 0.138 56.681 56.400 0.239 0.000 0.953 167 E CB 0.243 30.051 29.700 0.181 0.000 0.925 167 E HN 0.740 nan 8.360 nan 0.000 0.475 168 A N 3.219 126.225 122.820 0.310 0.000 2.024 168 A HA -0.164 4.156 4.320 0.000 0.000 0.220 168 A C 1.917 179.801 177.584 0.499 0.000 1.164 168 A CA 1.853 54.126 52.037 0.395 0.000 0.643 168 A CB -0.453 18.800 19.000 0.421 0.000 0.806 168 A HN 0.699 nan 8.150 nan 0.000 0.451 169 T N -3.626 111.134 114.554 0.343 0.000 3.145 169 T HA 0.179 4.529 4.350 0.000 0.000 0.255 169 T C 0.584 175.398 174.700 0.191 0.000 1.039 169 T CA -0.358 61.830 62.100 0.148 0.000 0.928 169 T CB -0.458 68.340 68.868 -0.117 0.000 1.029 169 T HN 0.532 nan 8.240 nan 0.000 0.554 170 H N 0.420 119.610 119.070 0.200 0.000 2.639 170 H HA 0.461 5.017 4.556 -0.000 0.000 0.373 170 H C 1.659 177.110 175.328 0.205 0.000 1.372 170 H CA 0.333 56.503 56.048 0.204 0.000 1.448 170 H CB 1.258 31.186 29.762 0.277 0.000 1.544 170 H HN 0.245 nan 8.280 nan 0.000 0.615 171 A N 1.949 124.720 122.820 -0.082 0.000 1.933 171 A HA -0.154 4.166 4.320 0.000 0.000 0.218 171 A C 2.387 180.084 177.584 0.188 0.000 1.175 171 A CA 1.920 53.970 52.037 0.020 0.000 0.628 171 A CB -0.828 18.141 19.000 -0.052 0.000 0.814 171 A HN 0.805 nan 8.150 nan 0.000 0.444 172 T N 0.823 115.548 114.554 0.285 0.000 2.643 172 T HA -0.094 4.257 4.350 0.000 0.000 0.264 172 T C -0.164 174.795 174.700 0.431 0.000 1.045 172 T CA 1.734 64.045 62.100 0.352 0.000 1.155 172 T CB -1.254 67.812 68.868 0.329 0.000 0.863 172 T HN 0.496 nan 8.240 nan 0.000 0.420 173 P HA 0.085 nan 4.420 nan 0.000 0.219 173 P C 1.443 179.025 177.300 0.470 0.000 1.150 173 P CA 1.185 64.515 63.100 0.382 0.000 0.814 173 P CB -0.195 31.681 31.700 0.293 0.000 0.787 174 A N 1.066 124.142 122.820 0.428 0.000 1.940 174 A HA -0.103 4.217 4.320 0.000 0.000 0.219 174 A C 2.476 180.215 177.584 0.257 0.000 1.176 174 A CA 2.164 54.429 52.037 0.380 0.000 0.631 174 A CB -1.561 17.552 19.000 0.187 0.000 0.814 174 A HN 0.237 nan 8.150 nan 0.000 0.446 175 A N -1.713 121.231 122.820 0.207 0.000 2.070 175 A HA 0.072 4.392 4.320 0.000 0.000 0.220 175 A C 1.732 179.274 177.584 -0.070 0.000 1.159 175 A CA 1.199 53.250 52.037 0.023 0.000 0.656 175 A CB -0.662 18.311 19.000 -0.045 0.000 0.800 175 A HN 0.478 nan 8.150 nan 0.000 0.453 176 F N -1.309 118.714 119.950 0.122 0.000 2.615 176 F HA 0.286 4.813 4.527 -0.000 0.000 0.297 176 F C 1.949 177.796 175.800 0.078 0.000 1.124 176 F CA 0.947 59.018 58.000 0.119 0.000 1.451 176 F CB 0.323 39.452 39.000 0.214 0.000 1.103 176 F HN 0.247 nan 8.300 nan 0.000 0.569 177 A N -1.106 121.856 122.820 0.237 0.000 2.674 177 A HA 0.786 5.106 4.320 0.000 0.000 0.274 177 A C 0.295 178.004 177.584 0.209 0.000 1.065 177 A CA 0.406 52.567 52.037 0.207 0.000 0.978 177 A CB -0.361 18.720 19.000 0.136 0.000 1.242 177 A HN 0.078 nan 8.150 nan 0.000 0.583 178 A N -0.095 122.720 122.820 -0.009 0.000 2.602 178 A HA 0.765 5.085 4.320 0.000 0.000 0.290 178 A C -1.565 175.753 177.584 -0.443 0.000 1.114 178 A CA -0.532 51.450 52.037 -0.093 0.000 0.683 178 A CB 0.888 19.917 19.000 0.049 0.000 1.281 178 A HN 0.353 nan 8.150 nan 0.000 0.416 179 H N 0.136 119.286 119.070 0.134 0.000 3.108 179 H HA 0.537 5.093 4.556 0.000 0.000 0.329 179 H C -1.237 174.176 175.328 0.141 0.000 0.978 179 H CA -0.287 55.875 56.048 0.191 0.000 1.413 179 H CB 1.347 31.241 29.762 0.221 0.000 1.670 179 H HN 0.997 nan 8.280 nan 0.000 0.512 180 V N -0.050 119.949 119.914 0.141 0.000 2.971 180 V HA 0.306 4.426 4.120 0.000 0.000 0.309 180 V C 0.739 176.533 176.094 -0.501 0.000 1.130 180 V CA -0.995 61.209 62.300 -0.159 0.000 0.964 180 V CB 2.600 34.354 31.823 -0.115 0.000 1.029 180 V HN 0.678 nan 8.190 nan 0.000 0.427 181 E N 0.960 120.636 120.200 -0.873 0.000 2.208 181 E HA -0.008 4.342 4.350 0.000 0.000 0.193 181 E C -0.034 176.454 176.600 -0.188 0.000 0.988 181 E CA 1.134 57.009 56.400 -0.876 0.000 0.828 181 E CB 0.272 29.565 29.700 -0.678 0.000 0.763 181 E HN 0.802 nan 8.360 nan 0.000 0.478 182 D N -0.303 120.002 120.400 -0.159 0.000 2.696 182 D HA 0.067 4.707 4.640 0.000 0.000 0.251 182 D C 0.673 176.934 176.300 -0.065 0.000 1.188 182 D CA -0.548 53.422 54.000 -0.052 0.000 0.876 182 D CB 1.088 41.855 40.800 -0.056 0.000 1.334 182 D HN -0.015 nan 8.370 nan 0.000 0.540 183 R N 2.157 122.631 120.500 -0.044 0.000 2.193 183 R HA -0.013 4.327 4.340 0.000 0.000 0.229 183 R C 1.456 177.711 176.300 -0.075 0.000 1.110 183 R CA 1.257 57.319 56.100 -0.063 0.000 0.988 183 R CB -0.334 29.927 30.300 -0.066 0.000 0.871 183 R HN 0.314 nan 8.270 nan 0.000 0.458 184 G N 1.170 109.933 108.800 -0.061 0.000 2.679 184 G HA2 -0.217 3.743 3.960 0.000 0.000 0.212 184 G HA3 -0.217 3.743 3.960 0.000 0.000 0.212 184 G C 0.510 175.368 174.900 -0.071 0.000 1.137 184 G CA -0.159 44.905 45.100 -0.059 0.000 0.787 184 G HN 0.267 nan 8.290 nan 0.000 0.534 185 N N 0.996 119.645 118.700 -0.084 0.000 3.178 185 N HA 0.103 4.843 4.740 0.000 0.000 0.300 185 N C 1.446 176.881 175.510 -0.125 0.000 1.242 185 N CA -0.063 52.928 53.050 -0.098 0.000 1.192 185 N CB 0.107 38.534 38.487 -0.101 0.000 1.463 185 N HN 0.358 nan 8.380 nan 0.000 0.539 186 Q N -0.871 118.852 119.800 -0.128 0.000 2.311 186 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 186 Q C 1.523 177.369 176.000 -0.257 0.000 0.954 186 Q CA 1.414 57.114 55.803 -0.172 0.000 0.885 186 Q CB 0.243 28.908 28.738 -0.121 0.000 0.963 186 Q HN 0.625 nan 8.270 nan 0.000 0.471 187 T N -1.569 112.855 114.554 -0.216 0.000 2.904 187 T HA -0.134 4.216 4.350 0.000 0.000 0.267 187 T C 1.683 176.241 174.700 -0.237 0.000 1.059 187 T CA 1.240 63.191 62.100 -0.249 0.000 1.137 187 T CB -0.005 68.759 68.868 -0.174 0.000 0.879 187 T HN 0.103 nan 8.240 nan 0.000 0.467 188 E N 1.442 121.533 120.200 -0.181 0.000 2.152 188 E HA 0.044 4.394 4.350 0.000 0.000 0.192 188 E C 1.922 178.410 176.600 -0.187 0.000 0.983 188 E CA 0.771 57.084 56.400 -0.146 0.000 0.818 188 E CB -0.697 28.942 29.700 -0.101 0.000 0.758 188 E HN 0.669 nan 8.360 nan 0.000 0.467 189 I N 0.497 120.914 120.570 -0.254 0.000 2.179 189 I HA -0.273 3.897 4.170 0.000 0.000 0.242 189 I C 2.404 178.142 176.117 -0.633 0.000 1.088 189 I CA 1.138 62.214 61.300 -0.374 0.000 1.357 189 I CB -0.488 37.286 38.000 -0.375 0.000 1.051 189 I HN 0.199 nan 8.210 nan 0.000 0.409 190 A N 0.698 123.104 122.820 -0.691 0.000 1.917 190 A HA -0.283 4.037 4.320 0.000 0.000 0.219 190 A C 2.464 179.838 177.584 -0.351 0.000 1.182 190 A CA 1.984 53.539 52.037 -0.805 0.000 0.633 190 A CB -0.738 17.507 19.000 -1.258 0.000 0.819 190 A HN 0.372 nan 8.150 nan 0.000 0.448 191 R N -0.518 119.834 120.500 -0.247 0.000 2.081 191 R HA -0.177 4.163 4.340 0.000 0.000 0.235 191 R C 2.352 178.654 176.300 0.003 0.000 1.131 191 R CA 1.855 57.902 56.100 -0.088 0.000 0.960 191 R CB -0.313 29.943 30.300 -0.074 0.000 0.856 191 R HN 0.728 nan 8.270 nan 0.000 0.436 192 Q N -0.881 118.918 119.800 -0.002 0.000 2.119 192 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 192 Q C 1.910 178.061 176.000 0.252 0.000 0.972 192 Q CA 1.328 57.200 55.803 0.115 0.000 0.847 192 Q CB -0.155 28.657 28.738 0.124 0.000 0.903 192 Q HN 0.381 nan 8.270 nan 0.000 0.433 193 Y N 0.504 120.856 120.300 0.087 0.000 2.114 193 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 193 Y C 2.182 178.153 175.900 0.117 0.000 1.165 193 Y CA 0.647 58.826 58.100 0.131 0.000 1.148 193 Y CB -0.386 38.190 38.460 0.194 0.000 0.972 193 Y HN 0.152 nan 8.280 nan 0.000 0.504 194 I N -0.415 120.320 120.570 0.275 0.000 2.480 194 I HA -0.123 4.047 4.170 0.000 0.000 0.251 194 I C 1.849 178.053 176.117 0.145 0.000 1.124 194 I CA 1.113 62.499 61.300 0.143 0.000 1.444 194 I CB -1.056 37.008 38.000 0.107 0.000 1.098 194 I HN 0.253 nan 8.210 nan 0.000 0.428 195 E N -0.098 120.182 120.200 0.133 0.000 2.415 195 E HA -0.025 4.325 4.350 0.000 0.000 0.197 195 E C 1.427 178.102 176.600 0.125 0.000 1.007 195 E CA 0.295 56.763 56.400 0.113 0.000 0.890 195 E CB 0.606 30.354 29.700 0.080 0.000 0.891 195 E HN 0.430 nan 8.360 nan 0.000 0.496 196 E N -0.172 120.118 120.200 0.151 0.000 2.756 196 E HA 0.081 4.431 4.350 0.000 0.000 0.192 196 E C 1.906 178.609 176.600 0.170 0.000 1.022 196 E CA 0.690 57.181 56.400 0.151 0.000 1.224 196 E CB -0.156 29.637 29.700 0.155 0.000 1.252 196 E HN -0.044 nan 8.360 nan 0.000 0.494 197 T N 1.331 116.008 114.554 0.204 0.000 2.894 197 T HA -0.048 4.302 4.350 0.000 0.000 0.258 197 T C 0.122 174.937 174.700 0.191 0.000 1.043 197 T CA 0.463 62.683 62.100 0.199 0.000 1.141 197 T CB -0.014 68.985 68.868 0.219 0.000 0.873 197 T HN 0.170 nan 8.240 nan 0.000 0.449 198 Q N 0.803 120.736 119.800 0.221 0.000 2.447 198 Q HA -0.121 4.220 4.340 0.000 0.000 0.348 198 Q C -2.623 173.522 176.000 0.241 0.000 1.421 198 Q CA -0.484 55.484 55.803 0.275 0.000 0.978 198 Q CB -1.419 27.475 28.738 0.261 0.000 1.191 198 Q HN 0.382 nan 8.270 nan 0.000 0.371 199 P HA -0.069 nan 4.420 nan 0.000 0.266 199 P C 0.395 177.793 177.300 0.163 0.000 1.195 199 P CA -0.024 63.158 63.100 0.137 0.000 0.768 199 P CB 0.551 32.276 31.700 0.042 0.000 0.838 200 D N 0.476 120.919 120.400 0.072 0.000 2.218 200 D HA -0.049 4.591 4.640 0.000 0.000 0.204 200 D C 0.357 176.653 176.300 -0.007 0.000 0.976 200 D CA 1.424 55.410 54.000 -0.022 0.000 0.853 200 D CB 0.242 41.026 40.800 -0.027 0.000 0.939 200 D HN 0.121 nan 8.370 nan 0.000 0.481 201 V N 1.241 121.169 119.914 0.024 0.000 2.686 201 V HA 0.368 4.488 4.120 0.000 0.000 0.306 201 V C -0.449 175.656 176.094 0.017 0.000 1.065 201 V CA -0.650 61.657 62.300 0.012 0.000 0.894 201 V CB 2.617 34.397 31.823 -0.072 0.000 1.004 201 V HN -0.111 nan 8.190 nan 0.000 0.424 202 I N 6.060 126.649 120.570 0.031 0.000 2.468 202 I HA 0.514 4.684 4.170 0.000 0.000 0.284 202 I C -1.055 175.054 176.117 -0.014 0.000 1.038 202 I CA -0.262 61.023 61.300 -0.024 0.000 1.083 202 I CB 1.694 39.655 38.000 -0.066 0.000 1.223 202 I HN 0.312 nan 8.210 nan 0.000 0.443 203 L N 6.169 127.414 121.223 0.037 0.000 2.376 203 L HA 0.921 5.261 4.340 0.000 0.000 0.275 203 L C 0.247 177.222 176.870 0.175 0.000 0.987 203 L CA -0.278 54.646 54.840 0.140 0.000 0.828 203 L CB 1.831 44.015 42.059 0.208 0.000 1.249 203 L HN 0.806 nan 8.230 nan 0.000 0.409 204 G N 1.582 110.496 108.800 0.190 0.000 2.450 204 G HA2 0.568 4.528 3.960 0.000 0.000 0.273 204 G HA3 0.568 4.528 3.960 0.000 0.000 0.273 204 G C -1.138 173.882 174.900 0.201 0.000 1.221 204 G CA 0.092 45.326 45.100 0.224 0.000 0.900 204 G HN 0.715 nan 8.290 nan 0.000 0.483 205 G N -1.954 106.955 108.800 0.181 0.000 2.820 205 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 205 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 205 G C 0.025 174.988 174.900 0.105 0.000 1.323 205 G CA 0.426 45.603 45.100 0.130 0.000 1.055 205 G HN 1.452 nan 8.290 nan 0.000 0.520 206 Q N -1.176 118.662 119.800 0.063 0.000 2.407 206 Q HA -0.165 4.175 4.340 0.000 0.000 0.323 206 Q C 1.228 177.313 176.000 0.142 0.000 1.421 206 Q CA 0.636 56.481 55.803 0.069 0.000 0.799 206 Q CB -0.704 28.060 28.738 0.042 0.000 1.073 206 Q HN 0.759 nan 8.270 nan 0.000 0.345 207 R N 1.323 121.870 120.500 0.078 0.000 2.127 207 R HA -0.193 4.147 4.340 0.000 0.000 0.238 207 R C 1.943 178.331 176.300 0.147 0.000 1.134 207 R CA 1.570 57.730 56.100 0.101 0.000 0.975 207 R CB -0.004 30.298 30.300 0.003 0.000 0.865 207 R HN 0.608 nan 8.270 nan 0.000 0.447 208 R N 0.483 121.027 120.500 0.073 0.000 2.119 208 R HA -0.188 4.152 4.340 0.000 0.000 0.246 208 R C 1.250 177.556 176.300 0.010 0.000 1.146 208 R CA 2.213 58.332 56.100 0.032 0.000 0.962 208 R CB -0.236 30.064 30.300 0.000 0.000 0.863 208 R HN 0.310 nan 8.270 nan 0.000 0.442 209 D N -0.501 119.896 120.400 -0.005 0.000 2.182 209 D HA -0.175 4.465 4.640 0.000 0.000 0.201 209 D C 1.313 177.416 176.300 -0.330 0.000 0.986 209 D CA 1.239 55.118 54.000 -0.201 0.000 0.847 209 D CB -0.169 40.432 40.800 -0.333 0.000 0.942 209 D HN 0.284 nan 8.370 nan 0.000 0.467 210 F N 0.730 120.647 119.950 -0.056 0.000 2.797 210 F HA 0.143 4.670 4.527 0.000 0.000 0.302 210 F C 1.841 177.611 175.800 -0.049 0.000 1.130 210 F CA 0.195 58.160 58.000 -0.058 0.000 1.387 210 F CB 0.101 39.062 39.000 -0.064 0.000 1.107 210 F HN -0.123 nan 8.300 nan 0.000 0.577 211 E N 0.469 120.711 120.200 0.071 0.000 2.479 211 E HA 0.197 4.547 4.350 0.000 0.000 0.193 211 E C 1.084 177.680 176.600 -0.007 0.000 1.049 211 E CA -0.195 56.225 56.400 0.033 0.000 0.870 211 E CB 0.174 29.889 29.700 0.025 0.000 0.944 211 E HN 0.242 nan 8.360 nan 0.000 0.492 212 A N 1.527 124.321 122.820 -0.044 0.000 2.448 212 A HA 0.015 4.335 4.320 0.000 0.000 0.239 212 A C -0.166 177.396 177.584 -0.037 0.000 1.080 212 A CA -0.390 51.612 52.037 -0.058 0.000 0.779 212 A CB 0.243 19.179 19.000 -0.106 0.000 1.026 212 A HN -0.034 nan 8.150 nan 0.000 0.499 213 D N 0.746 121.126 120.400 -0.033 0.000 2.493 213 D HA 0.394 5.034 4.640 0.000 0.000 0.240 213 D C 0.727 177.015 176.300 -0.020 0.000 1.142 213 D CA 1.349 55.337 54.000 -0.020 0.000 0.872 213 D CB 0.660 41.449 40.800 -0.018 0.000 1.173 213 D HN 0.753 nan 8.370 nan 0.000 0.467 214 A N 2.068 124.886 122.820 -0.004 0.000 2.280 214 A HA 0.242 4.562 4.320 0.000 0.000 0.268 214 A C 1.523 179.109 177.584 0.004 0.000 1.111 214 A CA -0.313 51.726 52.037 0.003 0.000 0.814 214 A CB 0.417 19.429 19.000 0.019 0.000 1.093 214 A HN 0.500 nan 8.150 nan 0.000 0.498 215 S N 0.364 116.070 115.700 0.010 0.000 2.399 215 S HA -0.045 4.426 4.470 0.000 0.000 0.231 215 S C 0.774 175.381 174.600 0.013 0.000 1.022 215 S CA 0.994 59.200 58.200 0.011 0.000 0.983 215 S CB -0.335 62.876 63.200 0.018 0.000 0.803 215 S HN 0.713 nan 8.310 nan 0.000 0.480 216 N N -1.156 117.555 118.700 0.017 0.000 2.509 216 N HA 0.510 5.250 4.740 0.000 0.000 0.280 216 N C 0.451 175.971 175.510 0.017 0.000 1.306 216 N CA 0.293 53.353 53.050 0.016 0.000 0.782 216 N CB 1.805 40.303 38.487 0.018 0.000 1.493 216 N HN 0.275 nan 8.380 nan 0.000 0.498 217 G N -0.059 108.750 108.800 0.015 0.000 2.531 217 G HA2 -0.256 3.704 3.960 0.000 0.000 0.274 217 G HA3 -0.256 3.704 3.960 0.000 0.000 0.274 217 G C 0.415 175.322 174.900 0.013 0.000 1.159 217 G CA 0.358 45.467 45.100 0.015 0.000 0.969 217 G HN 0.827 nan 8.290 nan 0.000 0.554 218 G N -0.827 107.983 108.800 0.016 0.000 3.286 218 G HA2 0.662 4.622 3.960 0.000 0.000 0.173 218 G HA3 0.662 4.622 3.960 0.000 0.000 0.173 218 G C 0.912 175.820 174.900 0.014 0.000 1.704 218 G CA 1.750 46.858 45.100 0.014 0.000 1.041 218 G HN 1.923 nan 8.290 nan 0.000 0.561 219 T N -1.679 112.886 114.554 0.018 0.000 2.849 219 T HA 0.410 4.760 4.350 0.000 0.000 0.276 219 T C 1.510 176.231 174.700 0.035 0.000 0.971 219 T CA -0.630 61.482 62.100 0.021 0.000 0.949 219 T CB 1.108 69.992 68.868 0.026 0.000 1.093 219 T HN 0.103 nan 8.240 nan 0.000 0.545 220 L N 0.464 121.715 121.223 0.048 0.000 2.217 220 L HA -0.020 4.320 4.340 0.000 0.000 0.211 220 L C 2.829 179.763 176.870 0.107 0.000 1.107 220 L CA 0.439 55.328 54.840 0.082 0.000 0.783 220 L CB -0.570 41.544 42.059 0.092 0.000 0.919 220 L HN 0.563 nan 8.230 nan 0.000 0.442 221 V N 0.212 120.186 119.914 0.100 0.000 2.287 221 V HA -0.344 3.776 4.120 0.000 0.000 0.248 221 V C 2.234 178.342 176.094 0.023 0.000 1.053 221 V CA 2.241 64.562 62.300 0.035 0.000 1.027 221 V CB -0.524 31.312 31.823 0.021 0.000 0.646 221 V HN 0.525 nan 8.190 nan 0.000 0.447 222 D N 0.512 120.931 120.400 0.032 0.000 2.104 222 D HA -0.178 4.462 4.640 0.000 0.000 0.194 222 D C 2.106 178.431 176.300 0.043 0.000 0.994 222 D CA 1.702 55.722 54.000 0.032 0.000 0.830 222 D CB -0.229 40.588 40.800 0.028 0.000 0.959 222 D HN 0.357 nan 8.370 nan 0.000 0.452 223 A N 0.447 123.295 122.820 0.046 0.000 1.940 223 A HA -0.023 4.297 4.320 0.000 0.000 0.219 223 A C 2.405 180.032 177.584 0.072 0.000 1.176 223 A CA 2.473 54.544 52.037 0.057 0.000 0.631 223 A CB -1.165 17.868 19.000 0.055 0.000 0.814 223 A HN 0.378 nan 8.150 nan 0.000 0.446 224 A N -0.317 122.524 122.820 0.034 0.000 1.873 224 A HA -0.146 4.174 4.320 0.000 0.000 0.215 224 A C 2.240 179.932 177.584 0.180 0.000 1.186 224 A CA 1.465 53.503 52.037 0.000 0.000 0.616 224 A CB -0.484 18.372 19.000 -0.239 0.000 0.823 224 A HN 0.542 nan 8.150 nan 0.000 0.442 225 R N -0.245 120.318 120.500 0.104 0.000 2.105 225 R HA -0.138 4.202 4.340 0.000 0.000 0.239 225 R C 1.554 177.916 176.300 0.104 0.000 1.135 225 R CA 1.452 57.616 56.100 0.108 0.000 0.967 225 R CB -0.477 29.859 30.300 0.059 0.000 0.861 225 R HN 0.483 nan 8.270 nan 0.000 0.442 226 D N 0.381 120.836 120.400 0.092 0.000 2.182 226 D HA -0.143 4.497 4.640 0.000 0.000 0.201 226 D C 0.948 177.306 176.300 0.096 0.000 0.986 226 D CA 1.307 55.354 54.000 0.079 0.000 0.847 226 D CB -0.326 40.515 40.800 0.068 0.000 0.942 226 D HN 0.301 nan 8.370 nan 0.000 0.467 227 N N -1.049 117.744 118.700 0.154 0.000 2.398 227 N HA 0.219 4.959 4.740 0.000 0.000 0.188 227 N C 1.006 176.576 175.510 0.100 0.000 1.122 227 N CA 0.527 53.675 53.050 0.163 0.000 0.866 227 N CB 0.989 39.641 38.487 0.274 0.000 0.970 227 N HN 0.192 nan 8.380 nan 0.000 0.462 228 G N -0.662 108.196 108.800 0.097 0.000 2.184 228 G HA2 -0.265 3.695 3.960 0.000 0.000 0.206 228 G HA3 -0.265 3.695 3.960 0.000 0.000 0.206 228 G C -0.442 174.447 174.900 -0.018 0.000 0.995 228 G CA -0.598 44.507 45.100 0.007 0.000 0.651 228 G HN 0.248 nan 8.290 nan 0.000 0.511 229 Y N 2.009 122.309 120.300 -0.001 0.000 2.511 229 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 229 Y C 1.442 177.326 175.900 -0.025 0.000 1.177 229 Y CA 0.822 58.911 58.100 -0.017 0.000 1.422 229 Y CB 0.782 39.227 38.460 -0.026 0.000 1.271 229 Y HN 0.042 nan 8.280 nan 0.000 0.550 230 T N 5.152 119.769 114.554 0.105 0.000 2.856 230 T HA 0.366 4.716 4.350 0.000 0.000 0.292 230 T C -0.109 174.618 174.700 0.046 0.000 0.980 230 T CA -0.578 61.556 62.100 0.056 0.000 1.091 230 T CB 0.317 69.198 68.868 0.023 0.000 0.936 230 T HN 0.220 nan 8.240 nan 0.000 0.503 231 I N 2.785 123.355 120.570 0.000 0.000 2.331 231 I HA 0.543 4.713 4.170 0.000 0.000 0.292 231 I C 0.412 176.487 176.117 -0.071 0.000 0.998 231 I CA -1.061 60.199 61.300 -0.066 0.000 1.267 231 I CB 0.341 38.293 38.000 -0.080 0.000 1.386 231 I HN 0.643 nan 8.210 nan 0.000 0.476 232 A N 5.328 128.072 122.820 -0.126 0.000 2.331 232 A HA 0.677 4.997 4.320 0.000 0.000 0.320 232 A C 0.352 177.798 177.584 -0.229 0.000 1.138 232 A CA -0.420 51.576 52.037 -0.068 0.000 0.790 232 A CB 1.145 20.194 19.000 0.080 0.000 1.206 232 A HN 0.794 nan 8.150 nan 0.000 0.470 233 E N 0.384 120.556 120.200 -0.047 0.000 2.539 233 E HA 0.123 4.473 4.350 0.000 0.000 0.215 233 E C 0.176 176.926 176.600 0.249 0.000 0.965 233 E CA 0.682 57.051 56.400 -0.052 0.000 1.019 233 E CB 1.035 30.710 29.700 -0.042 0.000 1.059 233 E HN 0.826 nan 8.360 nan 0.000 0.496 234 T N -3.793 110.972 114.554 0.350 0.000 2.865 234 T HA 0.611 4.961 4.350 0.000 0.000 0.294 234 T C 1.029 175.854 174.700 0.208 0.000 1.119 234 T CA -0.329 61.942 62.100 0.286 0.000 1.007 234 T CB 1.620 70.564 68.868 0.125 0.000 1.225 234 T HN -0.123 nan 8.240 nan 0.000 0.515 235 A N 0.842 123.657 122.820 -0.008 0.000 1.917 235 A HA 0.150 4.470 4.320 0.000 0.000 0.219 235 A C 2.564 180.136 177.584 -0.020 0.000 1.182 235 A CA 2.424 54.398 52.037 -0.105 0.000 0.633 235 A CB -1.587 17.341 19.000 -0.120 0.000 0.819 235 A HN 1.403 nan 8.150 nan 0.000 0.448 236 A N -0.611 122.216 122.820 0.011 0.000 1.877 236 A HA -0.206 4.114 4.320 0.000 0.000 0.216 236 A C 2.042 179.647 177.584 0.034 0.000 1.186 236 A CA 1.916 53.963 52.037 0.015 0.000 0.620 236 A CB -0.582 18.428 19.000 0.017 0.000 0.822 236 A HN 0.670 nan 8.150 nan 0.000 0.443 237 E N -0.763 119.477 120.200 0.067 0.000 2.110 237 E HA -0.184 4.166 4.350 0.000 0.000 0.193 237 E C 1.885 178.537 176.600 0.087 0.000 0.988 237 E CA 1.139 57.583 56.400 0.074 0.000 0.804 237 E CB -0.184 29.568 29.700 0.085 0.000 0.745 237 E HN 0.450 nan 8.360 nan 0.000 0.458 238 L N 1.468 122.774 121.223 0.138 0.000 2.012 238 L HA -0.203 4.137 4.340 0.000 0.000 0.210 238 L C 1.881 178.774 176.870 0.037 0.000 1.073 238 L CA 2.289 57.201 54.840 0.119 0.000 0.748 238 L CB -0.557 41.583 42.059 0.135 0.000 0.891 238 L HN 0.129 nan 8.230 nan 0.000 0.431 239 D N -0.743 119.662 120.400 0.010 0.000 2.178 239 D HA -0.130 4.510 4.640 0.000 0.000 0.201 239 D C 2.018 178.316 176.300 -0.003 0.000 0.980 239 D CA 1.157 55.151 54.000 -0.010 0.000 0.842 239 D CB 0.036 40.824 40.800 -0.019 0.000 0.948 239 D HN 0.466 nan 8.370 nan 0.000 0.472 240 A N -0.229 122.596 122.820 0.009 0.000 2.167 240 A HA 0.095 4.415 4.320 0.000 0.000 0.214 240 A C 0.982 178.569 177.584 0.005 0.000 1.151 240 A CA 0.043 52.084 52.037 0.007 0.000 0.735 240 A CB -0.117 18.890 19.000 0.012 0.000 0.802 240 A HN 0.086 nan 8.150 nan 0.000 0.467 241 V N 1.673 121.592 119.914 0.009 0.000 2.599 241 V HA -0.024 4.096 4.120 0.000 0.000 0.300 241 V C 0.580 176.669 176.094 -0.009 0.000 1.034 241 V CA 0.612 62.913 62.300 0.003 0.000 1.115 241 V CB 0.738 32.566 31.823 0.009 0.000 0.934 241 V HN 0.493 nan 8.190 nan 0.000 0.485 242 D N 2.034 122.426 120.400 -0.012 0.000 2.423 242 D HA 0.101 4.741 4.640 0.000 0.000 0.212 242 D C 0.254 176.540 176.300 -0.023 0.000 1.060 242 D CA 0.417 54.408 54.000 -0.016 0.000 0.872 242 D CB 0.797 41.589 40.800 -0.012 0.000 1.012 242 D HN 0.850 nan 8.370 nan 0.000 0.503 243 D N 0.506 120.889 120.400 -0.028 0.000 2.859 243 D HA 0.216 4.856 4.640 0.000 0.000 0.223 243 D C -3.022 173.245 176.300 -0.055 0.000 1.218 243 D CA -1.525 52.452 54.000 -0.039 0.000 0.850 243 D CB 2.751 43.529 40.800 -0.037 0.000 1.656 243 D HN -0.226 nan 8.370 nan 0.000 0.484 244 P HA 0.320 nan 4.420 nan 0.000 0.274 244 P C -2.546 174.662 177.300 -0.154 0.000 1.256 244 P CA -1.032 62.004 63.100 -0.106 0.000 0.795 244 P CB -0.149 31.490 31.700 -0.102 0.000 1.038 245 P HA 0.208 nan 4.420 nan 0.000 0.276 245 P C -0.911 176.266 177.300 -0.205 0.000 1.244 245 P CA -0.260 62.602 63.100 -0.397 0.000 0.801 245 P CB 0.943 32.021 31.700 -1.037 0.000 1.006 246 V N 2.866 122.781 119.914 0.001 0.000 2.709 246 V HA 0.503 4.623 4.120 0.000 0.000 0.308 246 V C -1.372 174.862 176.094 0.233 0.000 1.062 246 V CA -1.014 61.360 62.300 0.124 0.000 0.901 246 V CB 1.837 33.682 31.823 0.036 0.000 1.003 246 V HN 0.391 nan 8.190 nan 0.000 0.425 247 L N 6.743 128.041 121.223 0.125 0.000 2.318 247 L HA 0.899 5.239 4.340 0.000 0.000 0.277 247 L C 0.196 176.922 176.870 -0.240 0.000 1.008 247 L CA 0.218 54.983 54.840 -0.125 0.000 0.846 247 L CB 1.083 42.943 42.059 -0.332 0.000 1.220 247 L HN 0.755 nan 8.230 nan 0.000 0.423 248 G N 6.051 114.685 108.800 -0.276 0.000 2.335 248 G HA2 0.587 4.547 3.960 0.000 0.000 0.314 248 G HA3 0.587 4.547 3.960 0.000 0.000 0.314 248 G C -1.127 173.224 174.900 -0.914 0.000 1.129 248 G CA -0.420 44.308 45.100 -0.620 0.000 0.912 248 G HN 0.549 nan 8.290 nan 0.000 0.443 249 L N 2.791 123.389 121.223 -1.042 0.000 2.388 249 L HA 0.345 4.685 4.340 0.000 0.000 0.267 249 L C -0.223 176.264 176.870 -0.638 0.000 0.995 249 L CA -0.661 53.777 54.840 -0.671 0.000 0.864 249 L CB 1.367 43.190 42.059 -0.393 0.000 1.216 249 L HN 0.542 nan 8.230 nan 0.000 0.430 250 F N -0.088 119.859 119.950 -0.003 0.000 2.727 250 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 250 F C 1.189 176.995 175.800 0.010 0.000 1.097 250 F CA -0.341 57.661 58.000 0.003 0.000 1.330 250 F CB 0.324 39.327 39.000 0.006 0.000 1.084 250 F HN 0.405 nan 8.300 nan 0.000 0.578 251 S N -1.506 114.253 115.700 0.098 0.000 2.569 251 S HA 0.385 4.855 4.470 0.000 0.000 0.280 251 S C 0.399 175.012 174.600 0.023 0.000 1.111 251 S CA -0.707 57.532 58.200 0.064 0.000 0.887 251 S CB 2.301 65.538 63.200 0.062 0.000 1.095 251 S HN -0.013 nan 8.310 nan 0.000 0.476 252 Q N 1.122 120.932 119.800 0.016 0.000 2.049 252 Q HA 0.161 4.501 4.340 0.000 0.000 0.198 252 Q C -0.119 175.882 176.000 0.003 0.000 0.971 252 Q CA 1.715 57.523 55.803 0.007 0.000 0.833 252 Q CB 0.031 28.773 28.738 0.006 0.000 0.896 252 Q HN 0.861 nan 8.270 nan 0.000 0.434 253 E N -1.055 119.139 120.200 -0.010 0.000 2.343 253 E HA 0.482 4.832 4.350 0.000 0.000 0.270 253 E C -0.729 175.829 176.600 -0.071 0.000 0.895 253 E CA -0.287 56.093 56.400 -0.034 0.000 0.767 253 E CB 1.952 31.630 29.700 -0.036 0.000 1.248 253 E HN 0.230 nan 8.360 nan 0.000 0.440 254 S N -0.114 115.500 115.700 -0.143 0.000 3.443 254 S HA -0.213 4.257 4.470 0.000 0.000 0.635 254 S C -0.438 173.982 174.600 -0.301 0.000 2.555 254 S CA 0.515 58.518 58.200 -0.329 0.000 2.778 254 S CB -0.730 62.306 63.200 -0.275 0.000 0.331 254 S HN 0.631 nan 8.310 nan 0.000 1.765 255 H N 0.001 119.062 119.070 -0.016 0.000 2.534 255 H HA 0.557 5.113 4.556 -0.000 0.000 0.364 255 H C 0.367 175.703 175.328 0.013 0.000 1.328 255 H CA -0.491 55.559 56.048 0.002 0.000 1.415 255 H CB 0.137 29.891 29.762 -0.013 0.000 1.573 255 H HN 0.402 nan 8.280 nan 0.000 0.601 256 L N 1.490 122.816 121.223 0.173 0.000 2.473 256 L HA 0.003 4.343 4.340 0.000 0.000 0.268 256 L C 0.294 177.196 176.870 0.055 0.000 1.215 256 L CA 0.265 55.174 54.840 0.114 0.000 0.823 256 L CB 0.156 42.285 42.059 0.116 0.000 1.099 256 L HN 0.620 nan 8.230 nan 0.000 0.483 257 D N -0.171 120.260 120.400 0.051 0.000 2.378 257 D HA 0.019 4.659 4.640 0.000 0.000 0.238 257 D C -0.358 175.976 176.300 0.056 0.000 1.180 257 D CA 0.162 54.186 54.000 0.041 0.000 0.895 257 D CB 0.166 41.014 40.800 0.081 0.000 1.192 257 D HN 0.169 nan 8.370 nan 0.000 0.438 258 Y N 0.545 120.933 120.300 0.146 0.000 2.511 258 Y HA -0.107 4.443 4.550 0.000 0.000 0.347 258 Y C 1.478 177.477 175.900 0.164 0.000 1.257 258 Y CA 0.069 58.270 58.100 0.168 0.000 1.469 258 Y CB 0.092 38.655 38.460 0.172 0.000 1.353 258 Y HN 0.428 nan 8.280 nan 0.000 0.617 259 Y N 1.157 121.620 120.300 0.272 0.000 2.114 259 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 259 Y C 1.691 177.677 175.900 0.143 0.000 1.165 259 Y CA 1.871 60.071 58.100 0.168 0.000 1.148 259 Y CB -0.454 38.106 38.460 0.166 0.000 0.972 259 Y HN 0.625 nan 8.280 nan 0.000 0.504 260 L N -0.046 121.182 121.223 0.008 0.000 2.131 260 L HA -0.219 4.121 4.340 0.000 0.000 0.210 260 L C 1.933 178.742 176.870 -0.101 0.000 1.092 260 L CA 1.508 56.254 54.840 -0.157 0.000 0.759 260 L CB -0.541 41.508 42.059 -0.018 0.000 0.903 260 L HN 0.274 nan 8.230 nan 0.000 0.435 261 D N -0.375 120.035 120.400 0.017 0.000 2.183 261 D HA -0.074 4.566 4.640 0.000 0.000 0.205 261 D C 2.306 178.606 176.300 -0.001 0.000 0.962 261 D CA 0.696 54.712 54.000 0.027 0.000 0.849 261 D CB -0.057 40.799 40.800 0.094 0.000 0.978 261 D HN 0.221 nan 8.370 nan 0.000 0.488 262 R N 0.917 121.419 120.500 0.004 0.000 2.091 262 R HA -0.113 4.227 4.340 0.000 0.000 0.238 262 R C 2.260 178.517 176.300 -0.072 0.000 1.136 262 R CA 1.132 57.222 56.100 -0.017 0.000 0.959 262 R CB -0.104 30.204 30.300 0.014 0.000 0.856 262 R HN 0.119 nan 8.270 nan 0.000 0.437 263 K N 0.431 120.727 120.400 -0.173 0.000 2.097 263 K HA -0.106 4.214 4.320 0.000 0.000 0.205 263 K C 0.865 177.400 176.600 -0.108 0.000 1.050 263 K CA 1.741 57.911 56.287 -0.196 0.000 0.938 263 K CB 0.125 32.369 32.500 -0.427 0.000 0.718 263 K HN 0.166 nan 8.250 nan 0.000 0.442 264 N N 0.033 118.683 118.700 -0.084 0.000 2.273 264 N HA -0.032 4.708 4.740 0.000 0.000 0.192 264 N C -0.783 174.730 175.510 0.005 0.000 1.132 264 N CA -0.147 52.883 53.050 -0.033 0.000 0.887 264 N CB 0.569 39.045 38.487 -0.017 0.000 1.048 264 N HN 0.085 nan 8.380 nan 0.000 0.490 265 D N 1.693 122.094 120.400 0.001 0.000 2.339 265 D HA 0.086 4.726 4.640 0.000 0.000 0.241 265 D C -1.471 174.835 176.300 0.010 0.000 1.183 265 D CA -2.295 51.714 54.000 0.015 0.000 0.859 265 D CB 1.248 42.055 40.800 0.011 0.000 1.067 265 D HN 0.083 nan 8.370 nan 0.000 0.484 266 P HA -0.116 nan 4.420 nan 0.000 0.222 266 P C 0.535 177.840 177.300 0.009 0.000 1.147 266 P CA 0.893 63.998 63.100 0.010 0.000 0.790 266 P CB 0.395 32.103 31.700 0.013 0.000 0.780 267 E N -0.684 119.523 120.200 0.013 0.000 2.481 267 E HA -0.009 4.341 4.350 0.000 0.000 0.195 267 E C 0.970 177.579 176.600 0.015 0.000 1.047 267 E CA -0.206 56.202 56.400 0.014 0.000 0.867 267 E CB -0.145 29.565 29.700 0.016 0.000 0.858 267 E HN 0.260 nan 8.360 nan 0.000 0.513 268 N N 1.244 119.952 118.700 0.012 0.000 2.520 268 N HA -0.013 4.727 4.740 0.000 0.000 0.273 268 N C 0.342 175.858 175.510 0.010 0.000 1.155 268 N CA 0.574 53.633 53.050 0.015 0.000 0.967 268 N CB 1.220 39.715 38.487 0.013 0.000 1.092 268 N HN -0.074 nan 8.380 nan 0.000 0.457 269 T N -0.520 114.046 114.554 0.020 0.000 3.132 269 T HA 0.181 4.531 4.350 0.000 0.000 0.274 269 T C 0.334 175.039 174.700 0.009 0.000 1.011 269 T CA -0.289 61.823 62.100 0.020 0.000 0.899 269 T CB 0.142 69.036 68.868 0.044 0.000 1.089 269 T HN 0.483 nan 8.240 nan 0.000 0.543 270 Q N 2.863 122.658 119.800 -0.009 0.000 2.259 270 Q HA 0.423 4.763 4.340 0.000 0.000 0.246 270 Q C -2.519 173.370 176.000 -0.185 0.000 0.920 270 Q CA -2.388 53.366 55.803 -0.081 0.000 0.895 270 Q CB 0.992 29.723 28.738 -0.012 0.000 1.220 270 Q HN 0.247 nan 8.270 nan 0.000 0.439 271 P HA 0.034 nan 4.420 nan 0.000 0.274 271 P C -0.870 176.310 177.300 -0.201 0.000 1.231 271 P CA -0.297 62.605 63.100 -0.329 0.000 0.790 271 P CB 0.738 32.117 31.700 -0.535 0.000 0.951 272 N N 0.967 119.600 118.700 -0.112 0.000 2.408 272 N HA 0.065 4.805 4.740 0.000 0.000 0.260 272 N C 1.188 176.660 175.510 -0.064 0.000 1.242 272 N CA -0.555 52.478 53.050 -0.029 0.000 0.959 272 N CB 0.149 38.661 38.487 0.042 0.000 1.201 272 N HN 0.288 nan 8.380 nan 0.000 0.511 273 L N 1.436 122.644 121.223 -0.026 0.000 2.079 273 L HA -0.188 4.152 4.340 0.000 0.000 0.210 273 L C 1.698 178.500 176.870 -0.113 0.000 1.081 273 L CA 1.848 56.649 54.840 -0.065 0.000 0.752 273 L CB -0.752 41.282 42.059 -0.042 0.000 0.896 273 L HN 0.643 nan 8.230 nan 0.000 0.433 274 D N -0.560 119.776 120.400 -0.106 0.000 2.117 274 D HA -0.199 4.441 4.640 0.000 0.000 0.197 274 D C 1.939 178.159 176.300 -0.133 0.000 0.987 274 D CA 1.499 55.418 54.000 -0.134 0.000 0.829 274 D CB -0.672 40.060 40.800 -0.114 0.000 0.961 274 D HN 0.375 nan 8.370 nan 0.000 0.460 275 A N 0.434 123.184 122.820 -0.117 0.000 1.929 275 A HA 0.002 4.322 4.320 0.000 0.000 0.216 275 A C 2.490 179.986 177.584 -0.146 0.000 1.176 275 A CA 1.451 53.413 52.037 -0.125 0.000 0.628 275 A CB -0.616 18.311 19.000 -0.122 0.000 0.816 275 A HN 0.200 nan 8.150 nan 0.000 0.444 276 M N -0.710 118.795 119.600 -0.158 0.000 2.117 276 M HA -0.128 4.352 4.480 0.000 0.000 0.262 276 M C 2.107 178.314 176.300 -0.155 0.000 1.065 276 M CA 1.325 56.538 55.300 -0.146 0.000 1.114 276 M CB -0.416 32.109 32.600 -0.125 0.000 1.361 276 M HN 0.264 nan 8.290 nan 0.000 0.408 277 V N 0.437 120.243 119.914 -0.180 0.000 2.358 277 V HA -0.289 3.831 4.120 0.000 0.000 0.246 277 V C 1.803 177.744 176.094 -0.256 0.000 1.047 277 V CA 2.297 64.457 62.300 -0.233 0.000 1.035 277 V CB -0.730 30.935 31.823 -0.264 0.000 0.658 277 V HN 0.474 nan 8.190 nan 0.000 0.452 278 D N 0.091 120.364 120.400 -0.211 0.000 2.097 278 D HA -0.158 4.482 4.640 0.000 0.000 0.195 278 D C 2.131 178.318 176.300 -0.189 0.000 0.989 278 D CA 1.528 55.410 54.000 -0.197 0.000 0.827 278 D CB -0.152 40.562 40.800 -0.143 0.000 0.966 278 D HN 0.371 nan 8.370 nan 0.000 0.456 279 A N 0.038 122.764 122.820 -0.157 0.000 1.877 279 A HA 0.002 4.322 4.320 0.000 0.000 0.216 279 A C 2.384 179.867 177.584 -0.169 0.000 1.186 279 A CA 2.035 53.992 52.037 -0.132 0.000 0.620 279 A CB -1.423 17.522 19.000 -0.092 0.000 0.822 279 A HN 0.381 nan 8.150 nan 0.000 0.443 280 G N -0.655 108.024 108.800 -0.201 0.000 2.421 280 G HA2 -0.123 3.838 3.960 0.000 0.000 0.216 280 G HA3 -0.123 3.838 3.960 0.000 0.000 0.216 280 G C 1.519 176.177 174.900 -0.403 0.000 1.171 280 G CA 1.272 46.217 45.100 -0.258 0.000 0.775 280 G HN 0.324 nan 8.290 nan 0.000 0.543 281 V N 1.230 120.859 119.914 -0.474 0.000 2.343 281 V HA -0.152 3.968 4.120 0.000 0.000 0.247 281 V C 2.538 178.369 176.094 -0.437 0.000 1.051 281 V CA 2.200 64.099 62.300 -0.668 0.000 1.036 281 V CB -0.319 31.045 31.823 -0.764 0.000 0.654 281 V HN 0.396 nan 8.190 nan 0.000 0.451 282 D N 0.195 120.431 120.400 -0.274 0.000 2.117 282 D HA -0.149 4.491 4.640 0.000 0.000 0.197 282 D C 1.988 178.204 176.300 -0.141 0.000 0.987 282 D CA 1.431 55.340 54.000 -0.151 0.000 0.829 282 D CB -0.178 40.559 40.800 -0.106 0.000 0.961 282 D HN 0.400 nan 8.370 nan 0.000 0.460 283 L N -0.245 120.875 121.223 -0.171 0.000 2.201 283 L HA -0.039 4.301 4.340 0.000 0.000 0.212 283 L C 2.367 179.147 176.870 -0.150 0.000 1.105 283 L CA 0.420 55.179 54.840 -0.135 0.000 0.775 283 L CB -0.137 41.846 42.059 -0.127 0.000 0.913 283 L HN 0.104 nan 8.230 nan 0.000 0.440 284 L N -1.712 119.351 121.223 -0.267 0.000 2.492 284 L HA 0.043 4.383 4.340 0.000 0.000 0.223 284 L C 0.999 177.835 176.870 -0.058 0.000 1.132 284 L CA 0.072 54.753 54.840 -0.266 0.000 0.850 284 L CB 0.129 41.770 42.059 -0.697 0.000 0.966 284 L HN 0.033 nan 8.230 nan 0.000 0.454 285 S N -0.511 115.169 115.700 -0.033 0.000 2.456 285 S HA 0.600 5.070 4.470 0.000 0.000 0.316 285 S C -0.475 174.179 174.600 0.089 0.000 1.089 285 S CA -0.388 57.902 58.200 0.151 0.000 1.101 285 S CB 0.987 64.317 63.200 0.217 0.000 0.995 285 S HN 0.077 nan 8.310 nan 0.000 0.468 286 S N 2.375 118.135 115.700 0.100 0.000 2.556 286 S HA 0.719 5.189 4.470 0.000 0.000 0.271 286 S C -0.376 174.258 174.600 0.057 0.000 1.135 286 S CA -0.741 57.493 58.200 0.057 0.000 0.858 286 S CB 1.620 64.842 63.200 0.037 0.000 1.114 286 S HN 1.009 nan 8.310 nan 0.000 0.468 287 A N 0.866 123.708 122.820 0.038 0.000 2.507 287 A HA 0.674 4.994 4.320 0.000 0.000 0.235 287 A C 1.196 178.793 177.584 0.022 0.000 1.070 287 A CA 0.958 53.012 52.037 0.028 0.000 0.768 287 A CB -0.704 18.307 19.000 0.018 0.000 1.011 287 A HN 1.820 nan 8.150 nan 0.000 0.502 288 G N 0.702 109.511 108.800 0.015 0.000 2.061 288 G HA2 0.203 4.163 3.960 0.000 0.000 0.059 288 G HA3 0.203 4.163 3.960 0.000 0.000 0.059 288 G C 0.109 175.009 174.900 -0.000 0.000 1.013 288 G CA 0.827 45.931 45.100 0.006 0.000 1.185 288 G HN 1.115 nan 8.290 nan 0.000 0.410 289 D N 1.153 121.548 120.400 -0.009 0.000 4.071 289 D HA -0.249 4.391 4.640 0.000 0.000 0.307 289 D C -0.441 175.846 176.300 -0.021 0.000 0.654 289 D CA 2.137 56.121 54.000 -0.026 0.000 0.888 289 D CB -2.041 38.754 40.800 -0.008 0.000 0.372 289 D HN 0.570 nan 8.370 nan 0.000 0.299 290 P HA 0.012 nan 4.420 nan 0.000 0.237 290 P C 0.408 177.707 177.300 -0.002 0.000 1.178 290 P CA 1.033 64.133 63.100 0.000 0.000 0.766 290 P CB 0.058 31.760 31.700 0.002 0.000 0.876 291 D N 0.128 120.515 120.400 -0.021 0.000 2.347 291 D HA -0.005 4.635 4.640 0.000 0.000 0.213 291 D C 0.454 176.718 176.300 -0.059 0.000 0.985 291 D CA 0.893 54.883 54.000 -0.017 0.000 0.879 291 D CB 0.223 41.011 40.800 -0.021 0.000 0.919 291 D HN 0.167 nan 8.370 nan 0.000 0.526 292 K N 1.058 121.373 120.400 -0.142 0.000 2.414 292 K HA 0.408 4.728 4.320 0.000 0.000 0.251 292 K C 0.599 177.167 176.600 -0.054 0.000 1.037 292 K CA -0.378 55.693 56.287 -0.361 0.000 0.980 292 K CB 1.746 33.952 32.500 -0.490 0.000 1.280 292 K HN -0.058 nan 8.250 nan 0.000 0.451 293 G N 1.995 110.898 108.800 0.172 0.000 2.992 293 G HA2 0.423 4.383 3.960 0.000 0.000 0.195 293 G HA3 0.423 4.383 3.960 0.000 0.000 0.195 293 G C -0.392 174.765 174.900 0.428 0.000 2.032 293 G CA -0.022 45.214 45.100 0.225 0.000 0.831 293 G HN 0.457 nan 8.290 nan 0.000 0.647 294 F N -2.301 117.858 119.950 0.349 0.000 2.645 294 F HA 0.752 5.279 4.527 0.000 0.000 0.310 294 F C -1.609 174.313 175.800 0.203 0.000 1.102 294 F CA -2.288 55.876 58.000 0.272 0.000 0.952 294 F CB 1.618 40.691 39.000 0.120 0.000 1.326 294 F HN 0.328 nan 8.300 nan 0.000 0.456 295 F N 3.929 124.046 119.950 0.277 0.000 2.436 295 F HA 0.810 5.337 4.527 0.000 0.000 0.340 295 F C -1.747 174.216 175.800 0.272 0.000 1.113 295 F CA -1.408 56.681 58.000 0.147 0.000 1.022 295 F CB 1.666 40.685 39.000 0.032 0.000 1.128 295 F HN 0.696 nan 8.300 nan 0.000 0.466 296 L N 7.823 128.456 121.223 -0.983 0.000 2.410 296 L HA 0.520 4.861 4.340 0.000 0.000 0.270 296 L C -2.261 173.986 176.870 -1.038 0.000 0.983 296 L CA -0.731 53.677 54.840 -0.719 0.000 0.822 296 L CB 1.868 43.814 42.059 -0.187 0.000 1.285 296 L HN 0.665 nan 8.230 nan 0.000 0.409 297 L N 6.698 127.474 121.223 -0.745 0.000 2.265 297 L HA 0.608 4.948 4.340 0.000 0.000 0.289 297 L C -1.362 175.343 176.870 -0.275 0.000 1.033 297 L CA -0.365 54.145 54.840 -0.551 0.000 0.814 297 L CB 1.447 43.099 42.059 -0.678 0.000 1.203 297 L HN 0.510 nan 8.230 nan 0.000 0.423 298 V N 5.420 125.249 119.914 -0.142 0.000 2.459 298 V HA 0.493 4.613 4.120 0.000 0.000 0.295 298 V C -0.145 176.040 176.094 0.152 0.000 1.029 298 V CA -0.704 61.591 62.300 -0.008 0.000 0.874 298 V CB 1.955 33.748 31.823 -0.051 0.000 0.985 298 V HN 0.795 nan 8.190 nan 0.000 0.438 299 E N 2.548 122.823 120.200 0.126 0.000 2.246 299 E HA 0.407 4.757 4.350 0.000 0.000 0.266 299 E C -1.048 175.627 176.600 0.125 0.000 0.880 299 E CA -0.389 56.080 56.400 0.114 0.000 0.762 299 E CB 1.845 31.596 29.700 0.085 0.000 1.180 299 E HN 0.613 nan 8.360 nan 0.000 0.416 300 S N 2.913 118.678 115.700 0.107 0.000 2.409 300 S HA 0.367 4.837 4.470 0.000 0.000 0.308 300 S C 0.623 175.199 174.600 -0.040 0.000 1.080 300 S CA 0.100 58.333 58.200 0.055 0.000 1.081 300 S CB 0.382 63.627 63.200 0.074 0.000 1.009 300 S HN 0.657 nan 8.310 nan 0.000 0.502 301 G N 4.136 112.891 108.800 -0.075 0.000 2.986 301 G HA2 0.082 4.042 3.960 0.000 0.000 0.213 301 G HA3 0.082 4.042 3.960 0.000 0.000 0.213 301 G C 1.251 175.886 174.900 -0.441 0.000 1.156 301 G CA -0.271 44.720 45.100 -0.182 0.000 0.763 301 G HN 0.605 nan 8.290 nan 0.000 0.547 302 R N 0.403 120.712 120.500 -0.319 0.000 2.362 302 R HA 0.203 4.543 4.340 0.000 0.000 0.227 302 R C 1.976 178.280 176.300 0.007 0.000 0.905 302 R CA -0.056 55.827 56.100 -0.362 0.000 1.067 302 R CB 0.080 30.284 30.300 -0.160 0.000 1.078 302 R HN 0.260 nan 8.270 nan 0.000 0.516 303 V N 1.559 121.472 119.914 -0.001 0.000 2.324 303 V HA -0.297 3.823 4.120 0.000 0.000 0.250 303 V C 2.068 178.196 176.094 0.058 0.000 1.060 303 V CA 2.399 64.736 62.300 0.062 0.000 1.042 303 V CB -0.478 31.355 31.823 0.018 0.000 0.650 303 V HN 0.280 nan 8.190 nan 0.000 0.450 304 D N -0.733 119.656 120.400 -0.020 0.000 2.104 304 D HA -0.221 4.419 4.640 0.000 0.000 0.194 304 D C 1.976 178.430 176.300 0.257 0.000 0.994 304 D CA 1.962 56.005 54.000 0.072 0.000 0.830 304 D CB -0.206 40.665 40.800 0.119 0.000 0.959 304 D HN 0.711 nan 8.370 nan 0.000 0.452 305 H N -0.741 118.448 119.070 0.198 0.000 2.353 305 H HA 0.014 4.570 4.556 0.000 0.000 0.300 305 H C 2.098 177.543 175.328 0.195 0.000 1.090 305 H CA 0.673 56.854 56.048 0.222 0.000 1.327 305 H CB 0.011 29.831 29.762 0.096 0.000 1.383 305 H HN 0.228 nan 8.280 nan 0.000 0.508 306 A N 0.962 124.000 122.820 0.364 0.000 1.933 306 A HA -0.096 4.224 4.320 0.000 0.000 0.218 306 A C 2.646 180.195 177.584 -0.057 0.000 1.175 306 A CA 1.368 53.477 52.037 0.120 0.000 0.628 306 A CB -1.067 18.020 19.000 0.144 0.000 0.814 306 A HN 0.500 nan 8.150 nan 0.000 0.444 307 G N -1.355 107.457 108.800 0.019 0.000 2.418 307 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 307 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 307 G C 1.512 176.291 174.900 -0.201 0.000 1.158 307 G CA 1.024 46.082 45.100 -0.070 0.000 0.771 307 G HN 0.650 nan 8.290 nan 0.000 0.545 308 H N 0.745 119.799 119.070 -0.027 0.000 2.387 308 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 308 H C 2.834 178.033 175.328 -0.215 0.000 1.090 308 H CA 1.279 57.292 56.048 -0.058 0.000 1.332 308 H CB -0.219 29.552 29.762 0.015 0.000 1.386 308 H HN 0.401 nan 8.280 nan 0.000 0.516 309 A N 0.536 123.208 122.820 -0.247 0.000 2.167 309 A HA -0.070 4.250 4.320 0.000 0.000 0.214 309 A C 0.512 177.761 177.584 -0.559 0.000 1.151 309 A CA 0.264 51.961 52.037 -0.565 0.000 0.735 309 A CB -0.030 18.192 19.000 -1.297 0.000 0.802 309 A HN 0.444 nan 8.150 nan 0.000 0.467 310 N N -1.093 117.194 118.700 -0.688 0.000 2.725 310 N HA -0.153 4.587 4.740 0.000 0.000 0.251 310 N C -1.256 173.907 175.510 -0.579 0.000 1.031 310 N CA 0.851 53.160 53.050 -1.235 0.000 0.720 310 N CB -1.814 36.239 38.487 -0.722 0.000 0.930 310 N HN 0.454 nan 8.380 nan 0.000 0.543 311 Y N -0.590 119.438 120.300 -0.454 0.000 2.326 311 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 311 Y C -1.248 174.685 175.900 0.056 0.000 1.023 311 Y CA -2.525 55.483 58.100 -0.152 0.000 1.143 311 Y CB 0.792 39.136 38.460 -0.193 0.000 1.183 311 Y HN -0.039 nan 8.280 nan 0.000 0.485 312 P HA -0.113 nan 4.420 nan 0.000 0.225 312 P C 1.060 178.451 177.300 0.151 0.000 1.148 312 P CA 1.517 64.766 63.100 0.249 0.000 0.779 312 P CB 0.294 32.066 31.700 0.121 0.000 0.780 313 A N -0.198 122.666 122.820 0.072 0.000 2.259 313 A HA -0.221 4.099 4.320 0.000 0.000 0.212 313 A C 2.260 179.900 177.584 0.093 0.000 1.178 313 A CA 0.957 53.013 52.037 0.031 0.000 0.734 313 A CB -1.195 17.743 19.000 -0.104 0.000 0.774 313 A HN 0.211 nan 8.150 nan 0.000 0.481 314 Q N -0.159 119.738 119.800 0.162 0.000 2.135 314 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 314 Q C 1.750 177.855 176.000 0.175 0.000 0.981 314 Q CA 2.003 57.921 55.803 0.191 0.000 0.856 314 Q CB -0.228 28.677 28.738 0.279 0.000 0.902 314 Q HN 0.484 nan 8.270 nan 0.000 0.425 315 V N 0.719 120.733 119.914 0.166 0.000 2.307 315 V HA -0.249 3.871 4.120 0.000 0.000 0.245 315 V C 2.370 178.573 176.094 0.182 0.000 1.045 315 V CA 1.770 64.167 62.300 0.162 0.000 1.024 315 V CB -1.123 30.788 31.823 0.147 0.000 0.651 315 V HN 0.500 nan 8.190 nan 0.000 0.449 316 A N -0.146 122.779 122.820 0.174 0.000 1.933 316 A HA -0.252 4.068 4.320 0.000 0.000 0.218 316 A C 2.184 179.928 177.584 0.267 0.000 1.175 316 A CA 2.018 54.196 52.037 0.235 0.000 0.628 316 A CB -0.487 18.662 19.000 0.248 0.000 0.814 316 A HN 0.559 nan 8.150 nan 0.000 0.444 317 E N -0.450 119.888 120.200 0.230 0.000 2.077 317 E HA -0.239 4.111 4.350 0.000 0.000 0.193 317 E C 2.142 178.792 176.600 0.084 0.000 0.989 317 E CA 1.663 58.174 56.400 0.185 0.000 0.800 317 E CB -0.222 29.620 29.700 0.237 0.000 0.746 317 E HN 0.598 nan 8.360 nan 0.000 0.452 318 Q N -0.955 118.919 119.800 0.124 0.000 2.167 318 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 318 Q C 1.866 177.926 176.000 0.100 0.000 0.970 318 Q CA 1.663 57.532 55.803 0.110 0.000 0.855 318 Q CB -0.614 28.206 28.738 0.137 0.000 0.911 318 Q HN 0.549 nan 8.270 nan 0.000 0.438 319 Y N 0.898 121.186 120.300 -0.021 0.000 2.145 319 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 319 Y C 2.104 177.882 175.900 -0.202 0.000 1.145 319 Y CA 2.319 60.382 58.100 -0.062 0.000 1.148 319 Y CB -0.265 38.189 38.460 -0.010 0.000 0.981 319 Y HN 0.350 nan 8.280 nan 0.000 0.507 320 E N 0.155 120.121 120.200 -0.389 0.000 2.077 320 E HA -0.240 4.110 4.350 0.000 0.000 0.193 320 E C 2.264 178.664 176.600 -0.334 0.000 0.989 320 E CA 1.171 57.189 56.400 -0.637 0.000 0.800 320 E CB -0.359 28.709 29.700 -1.052 0.000 0.746 320 E HN 0.573 nan 8.360 nan 0.000 0.452 321 A N 0.298 123.023 122.820 -0.158 0.000 1.902 321 A HA -0.163 4.157 4.320 0.000 0.000 0.217 321 A C 2.374 179.917 177.584 -0.069 0.000 1.181 321 A CA 2.040 54.080 52.037 0.005 0.000 0.623 321 A CB -0.885 18.156 19.000 0.067 0.000 0.818 321 A HN 0.349 nan 8.150 nan 0.000 0.443 322 T N -0.129 114.321 114.554 -0.173 0.000 2.857 322 T HA -0.125 4.225 4.350 0.000 0.000 0.266 322 T C 2.029 176.448 174.700 -0.468 0.000 1.048 322 T CA 1.502 63.359 62.100 -0.404 0.000 1.139 322 T CB -0.208 68.557 68.868 -0.171 0.000 0.874 322 T HN 0.603 nan 8.240 nan 0.000 0.455 323 Q N 0.317 119.858 119.800 -0.430 0.000 2.084 323 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 323 Q C 2.519 178.309 176.000 -0.350 0.000 0.978 323 Q CA 1.112 56.670 55.803 -0.407 0.000 0.844 323 Q CB -0.338 28.128 28.738 -0.452 0.000 0.898 323 Q HN 0.343 nan 8.270 nan 0.000 0.426 324 V N 0.926 120.640 119.914 -0.333 0.000 2.427 324 V HA -0.265 3.855 4.120 0.000 0.000 0.248 324 V C 2.263 178.072 176.094 -0.475 0.000 1.051 324 V CA 1.640 63.716 62.300 -0.374 0.000 1.048 324 V CB -0.911 30.693 31.823 -0.365 0.000 0.666 324 V HN 0.382 nan 8.190 nan 0.000 0.456 325 A N 0.653 123.210 122.820 -0.438 0.000 1.908 325 A HA -0.155 4.165 4.320 0.000 0.000 0.218 325 A C 2.446 179.846 177.584 -0.307 0.000 1.181 325 A CA 2.089 53.898 52.037 -0.380 0.000 0.627 325 A CB -1.285 17.144 19.000 -0.952 0.000 0.818 325 A HN 0.527 nan 8.150 nan 0.000 0.445 326 G N -1.008 107.579 108.800 -0.355 0.000 2.440 326 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 326 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 326 G C 1.630 176.371 174.900 -0.265 0.000 1.154 326 G CA 1.150 46.076 45.100 -0.289 0.000 0.767 326 G HN 0.654 nan 8.290 nan 0.000 0.552 327 Q N -0.255 119.388 119.800 -0.261 0.000 2.096 327 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 327 Q C 2.579 178.463 176.000 -0.194 0.000 0.982 327 Q CA 1.046 56.722 55.803 -0.212 0.000 0.850 327 Q CB -0.209 28.393 28.738 -0.228 0.000 0.901 327 Q HN 0.523 nan 8.270 nan 0.000 0.422 328 L N -0.258 120.809 121.223 -0.259 0.000 2.056 328 L HA -0.169 4.171 4.340 0.000 0.000 0.207 328 L C 2.423 179.154 176.870 -0.232 0.000 1.078 328 L CA 0.683 55.397 54.840 -0.211 0.000 0.749 328 L CB -0.371 41.530 42.059 -0.264 0.000 0.901 328 L HN 0.132 nan 8.230 nan 0.000 0.433 329 V N -0.089 119.573 119.914 -0.422 0.000 2.295 329 V HA -0.285 3.835 4.120 0.000 0.000 0.246 329 V C 2.354 178.253 176.094 -0.326 0.000 1.049 329 V CA 1.842 63.797 62.300 -0.575 0.000 1.024 329 V CB -0.509 30.834 31.823 -0.801 0.000 0.648 329 V HN 0.443 nan 8.190 nan 0.000 0.447 330 E N -0.871 119.192 120.200 -0.228 0.000 2.097 330 E HA -0.296 4.054 4.350 0.000 0.000 0.196 330 E C 2.094 178.646 176.600 -0.080 0.000 1.000 330 E CA 2.065 58.383 56.400 -0.137 0.000 0.804 330 E CB -0.331 29.305 29.700 -0.107 0.000 0.740 330 E HN 0.754 nan 8.360 nan 0.000 0.454 331 Y N 0.952 121.164 120.300 -0.146 0.000 2.145 331 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 331 Y C 2.202 178.059 175.900 -0.071 0.000 1.145 331 Y CA 1.423 59.468 58.100 -0.091 0.000 1.148 331 Y CB -0.580 37.834 38.460 -0.078 0.000 0.981 331 Y HN 0.003 nan 8.280 nan 0.000 0.507 332 A N 0.329 123.026 122.820 -0.205 0.000 1.986 332 A HA -0.242 4.078 4.320 0.000 0.000 0.220 332 A C 2.033 179.492 177.584 -0.208 0.000 1.171 332 A CA 2.098 54.002 52.037 -0.221 0.000 0.640 332 A CB -0.720 18.229 19.000 -0.086 0.000 0.811 332 A HN 0.688 nan 8.150 nan 0.000 0.451 333 E N -1.264 118.838 120.200 -0.162 0.000 2.358 333 E HA -0.051 4.299 4.350 0.000 0.000 0.195 333 E C 1.512 178.029 176.600 -0.139 0.000 1.010 333 E CA 1.116 57.453 56.400 -0.105 0.000 0.856 333 E CB -0.059 29.603 29.700 -0.063 0.000 0.795 333 E HN 0.592 nan 8.360 nan 0.000 0.504 334 T N 0.594 115.021 114.554 -0.212 0.000 3.054 334 T HA -0.044 4.306 4.350 0.000 0.000 0.259 334 T C 1.029 175.602 174.700 -0.211 0.000 1.092 334 T CA 0.700 62.689 62.100 -0.185 0.000 1.121 334 T CB 0.029 68.801 68.868 -0.162 0.000 0.912 334 T HN 0.290 nan 8.240 nan 0.000 0.489 335 T N 0.533 114.895 114.554 -0.321 0.000 2.926 335 T HA 0.516 4.866 4.350 0.000 0.000 0.307 335 T C 1.655 176.279 174.700 -0.128 0.000 1.059 335 T CA -0.051 61.895 62.100 -0.257 0.000 1.122 335 T CB 1.240 69.917 68.868 -0.318 0.000 0.972 335 T HN 0.084 nan 8.240 nan 0.000 0.545 336 A N 2.345 125.120 122.820 -0.075 0.000 1.883 336 A HA 0.003 4.323 4.320 0.000 0.000 0.217 336 A C 1.299 178.860 177.584 -0.038 0.000 1.186 336 A CA 0.960 52.972 52.037 -0.042 0.000 0.624 336 A CB -0.359 18.630 19.000 -0.018 0.000 0.822 336 A HN 0.861 nan 8.150 nan 0.000 0.444 337 E N -0.758 119.420 120.200 -0.037 0.000 2.232 337 E HA 0.454 4.804 4.350 0.000 0.000 0.264 337 E C -2.731 173.846 176.600 -0.039 0.000 0.973 337 E CA -2.526 53.859 56.400 -0.024 0.000 0.849 337 E CB 0.238 29.935 29.700 -0.004 0.000 1.198 337 E HN 0.059 nan 8.360 nan 0.000 0.407 338 P HA 0.131 nan 4.420 nan 0.000 0.271 338 P C -0.708 176.584 177.300 -0.013 0.000 1.218 338 P CA 0.069 63.159 63.100 -0.017 0.000 0.780 338 P CB 0.511 32.217 31.700 0.010 0.000 0.901 339 T N 2.678 117.222 114.554 -0.017 0.000 2.824 339 T HA 0.460 4.810 4.350 0.000 0.000 0.282 339 T C -1.036 173.715 174.700 0.084 0.000 0.993 339 T CA -0.179 61.916 62.100 -0.008 0.000 0.967 339 T CB 0.291 69.112 68.868 -0.079 0.000 0.960 339 T HN 0.144 nan 8.240 nan 0.000 0.441 340 F N 4.472 124.411 119.950 -0.018 0.000 2.420 340 F HA 0.730 5.257 4.527 0.000 0.000 0.342 340 F C -1.307 174.527 175.800 0.058 0.000 1.113 340 F CA -1.181 56.837 58.000 0.030 0.000 1.059 340 F CB 0.557 39.583 39.000 0.043 0.000 1.128 340 F HN 0.363 nan 8.300 nan 0.000 0.475 341 L N 7.199 128.023 121.223 -0.665 0.000 2.381 341 L HA 0.758 5.098 4.340 0.000 0.000 0.268 341 L C -1.211 175.323 176.870 -0.560 0.000 0.997 341 L CA -1.254 53.349 54.840 -0.394 0.000 0.818 341 L CB 1.910 43.869 42.059 -0.167 0.000 1.310 341 L HN 0.480 nan 8.230 nan 0.000 0.416 342 V N 1.611 121.367 119.914 -0.263 0.000 2.760 342 V HA 0.716 4.836 4.120 0.000 0.000 0.309 342 V C -1.073 174.980 176.094 -0.069 0.000 1.077 342 V CA 0.001 62.151 62.300 -0.249 0.000 0.910 342 V CB 2.356 33.980 31.823 -0.332 0.000 1.008 342 V HN 0.815 nan 8.190 nan 0.000 0.424 343 S N 4.137 119.772 115.700 -0.107 0.000 2.547 343 S HA 0.875 5.345 4.470 0.000 0.000 0.281 343 S C -0.767 173.734 174.600 -0.166 0.000 1.118 343 S CA 0.181 58.336 58.200 -0.075 0.000 0.947 343 S CB 1.938 65.185 63.200 0.078 0.000 1.053 343 S HN 1.266 nan 8.310 nan 0.000 0.482 344 T N 1.966 116.371 114.554 -0.249 0.000 2.718 344 T HA 0.668 5.018 4.350 0.000 0.000 0.306 344 T C -0.359 174.209 174.700 -0.221 0.000 1.485 344 T CA -0.013 61.944 62.100 -0.238 0.000 0.997 344 T CB 0.995 69.722 68.868 -0.234 0.000 1.504 344 T HN 0.961 nan 8.240 nan 0.000 0.497 345 G N 0.473 109.186 108.800 -0.145 0.000 2.412 345 G HA2 0.479 4.439 3.960 0.000 0.000 0.318 345 G HA3 0.479 4.439 3.960 0.000 0.000 0.318 345 G C 0.671 175.593 174.900 0.037 0.000 1.146 345 G CA -0.162 44.864 45.100 -0.123 0.000 0.882 345 G HN 0.767 nan 8.290 nan 0.000 0.501 346 D N -0.790 119.614 120.400 0.007 0.000 2.224 346 D HA 0.028 4.668 4.640 0.000 0.000 0.205 346 D C 0.716 177.009 176.300 -0.011 0.000 0.965 346 D CA 1.337 55.417 54.000 0.133 0.000 0.852 346 D CB -0.155 40.741 40.800 0.160 0.000 0.947 346 D HN 0.696 nan 8.370 nan 0.000 0.494 347 H N -4.005 115.047 119.070 -0.030 0.000 2.921 347 H HA 0.408 4.964 4.556 0.000 0.000 0.287 347 H C -1.271 173.996 175.328 -0.102 0.000 1.434 347 H CA -1.064 54.941 56.048 -0.072 0.000 1.178 347 H CB 0.418 30.102 29.762 -0.129 0.000 1.836 347 H HN -0.140 nan 8.280 nan 0.000 0.495 348 E N 0.731 120.972 120.200 0.067 0.000 2.313 348 E HA 0.431 4.781 4.350 0.000 0.000 0.272 348 E C -1.046 175.652 176.600 0.163 0.000 1.038 348 E CA -0.533 55.894 56.400 0.045 0.000 0.863 348 E CB 1.673 31.406 29.700 0.055 0.000 1.060 348 E HN 0.650 nan 8.360 nan 0.000 0.402 349 C N 2.294 121.646 119.300 0.087 0.000 2.482 349 C HA 0.715 5.175 4.460 0.000 0.000 0.317 349 C C 0.942 175.995 174.990 0.105 0.000 1.197 349 C CA 0.812 59.880 59.018 0.083 0.000 1.432 349 C CB -0.160 27.572 27.740 -0.014 0.000 2.062 349 C HN 0.908 nan 8.230 nan 0.000 0.471 350 G N 2.944 111.815 108.800 0.118 0.000 2.238 350 G HA2 0.109 4.069 3.960 0.000 0.000 0.217 350 G HA3 0.109 4.069 3.960 0.000 0.000 0.217 350 G C 1.135 176.222 174.900 0.312 0.000 0.996 350 G CA 0.765 46.007 45.100 0.237 0.000 0.632 350 G HN 2.580 nan 8.290 nan 0.000 0.503 351 G N -0.506 108.408 108.800 0.189 0.000 2.295 351 G HA2 0.045 4.005 3.960 0.000 0.000 0.287 351 G HA3 0.045 4.005 3.960 0.000 0.000 0.287 351 G C 0.400 175.333 174.900 0.056 0.000 1.055 351 G CA 0.646 45.817 45.100 0.118 0.000 0.922 351 G HN 1.875 nan 8.290 nan 0.000 0.503 352 L N 1.729 122.956 121.223 0.007 0.000 2.499 352 L HA 0.610 4.950 4.340 0.000 0.000 0.273 352 L C 0.920 177.671 176.870 -0.199 0.000 1.195 352 L CA 1.119 55.797 54.840 -0.271 0.000 0.882 352 L CB 0.688 42.617 42.059 -0.215 0.000 1.133 352 L HN 0.700 nan 8.230 nan 0.000 0.483 353 T N 2.950 117.344 114.554 -0.266 0.000 2.900 353 T HA 0.483 4.834 4.350 0.000 0.000 0.295 353 T C -0.208 174.375 174.700 -0.196 0.000 1.044 353 T CA -0.827 61.170 62.100 -0.172 0.000 0.995 353 T CB 0.954 69.749 68.868 -0.122 0.000 1.072 353 T HN 0.515 nan 8.240 nan 0.000 0.473 354 L N 2.758 123.890 121.223 -0.151 0.000 2.466 354 L HA 0.629 4.969 4.340 0.000 0.000 0.248 354 L C 0.841 177.619 176.870 -0.153 0.000 1.240 354 L CA -0.118 54.625 54.840 -0.163 0.000 1.180 354 L CB -0.356 41.620 42.059 -0.137 0.000 1.413 354 L HN 1.196 nan 8.230 nan 0.000 0.406 355 G N 1.583 110.294 108.800 -0.149 0.000 2.352 355 G HA2 0.202 4.162 3.960 0.000 0.000 0.303 355 G HA3 0.202 4.162 3.960 0.000 0.000 0.303 355 G C -1.872 172.974 174.900 -0.090 0.000 1.593 355 G CA -0.957 44.081 45.100 -0.104 0.000 0.963 355 G HN 0.306 nan 8.290 nan 0.000 0.685 356 R N 1.306 121.772 120.500 -0.056 0.000 2.508 356 R HA 0.500 4.840 4.340 0.000 0.000 0.283 356 R C 0.266 176.559 176.300 -0.012 0.000 1.120 356 R CA 0.235 56.310 56.100 -0.043 0.000 0.958 356 R CB 0.997 31.265 30.300 -0.053 0.000 1.215 356 R HN 0.617 nan 8.270 nan 0.000 0.427 357 D N 1.092 121.491 120.400 -0.002 0.000 3.958 357 D HA -0.280 4.360 4.640 0.000 0.000 0.210 357 D C 0.535 176.851 176.300 0.026 0.000 1.329 357 D CA 2.384 56.391 54.000 0.011 0.000 2.355 357 D CB -0.871 39.934 40.800 0.009 0.000 1.233 357 D HN 0.498 nan 8.370 nan 0.000 0.407 358 S N -0.979 114.744 115.700 0.039 0.000 3.352 358 S HA 0.191 4.661 4.470 0.000 0.000 0.242 358 S C -2.451 172.225 174.600 0.127 0.000 1.075 358 S CA 0.100 58.342 58.200 0.071 0.000 1.026 358 S CB -0.275 62.949 63.200 0.040 0.000 1.009 358 S HN 0.115 nan 8.310 nan 0.000 0.429 359 P HA 0.255 nan 4.420 nan 0.000 0.272 359 P C -1.061 176.400 177.300 0.269 0.000 1.223 359 P CA -0.070 63.098 63.100 0.114 0.000 0.784 359 P CB 0.119 31.846 31.700 0.044 0.000 0.923 360 Y N 0.889 121.180 120.300 -0.015 0.000 2.955 360 Y HA 0.271 4.821 4.550 -0.000 0.000 0.386 360 Y C 0.438 176.333 175.900 -0.009 0.000 1.069 360 Y CA -0.233 57.859 58.100 -0.013 0.000 1.764 360 Y CB -0.779 37.680 38.460 -0.003 0.000 1.646 360 Y HN 0.294 nan 8.280 nan 0.000 0.486 361 E N -0.371 119.900 120.200 0.118 0.000 2.308 361 E HA 0.569 4.919 4.350 0.000 0.000 0.275 361 E C -1.389 175.200 176.600 -0.018 0.000 0.890 361 E CA -0.758 55.679 56.400 0.062 0.000 0.754 361 E CB 3.017 32.748 29.700 0.052 0.000 1.207 361 E HN -0.115 nan 8.360 nan 0.000 0.426 362 V N 2.181 122.063 119.914 -0.054 0.000 2.628 362 V HA 0.251 4.371 4.120 0.000 0.000 0.306 362 V C -0.451 175.497 176.094 -0.245 0.000 1.045 362 V CA -0.886 61.265 62.300 -0.250 0.000 0.905 362 V CB 1.979 33.505 31.823 -0.495 0.000 0.997 362 V HN 0.581 nan 8.190 nan 0.000 0.436 363 E N 3.393 123.404 120.200 -0.314 0.000 2.136 363 E HA 0.225 4.575 4.350 0.000 0.000 0.246 363 E C -0.195 176.180 176.600 -0.376 0.000 1.017 363 E CA -0.290 55.966 56.400 -0.239 0.000 0.883 363 E CB 0.472 30.076 29.700 -0.159 0.000 1.199 363 E HN 0.659 nan 8.360 nan 0.000 0.447 364 Y N 0.783 120.877 120.300 -0.344 0.000 2.497 364 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 364 Y C 2.077 177.550 175.900 -0.712 0.000 1.137 364 Y CA 1.039 58.836 58.100 -0.504 0.000 1.285 364 Y CB 0.225 38.316 38.460 -0.616 0.000 0.991 364 Y HN 0.414 nan 8.280 nan 0.000 0.556 365 D N -0.169 119.826 120.400 -0.675 0.000 2.218 365 D HA -0.139 4.501 4.640 0.000 0.000 0.204 365 D C 2.029 178.215 176.300 -0.189 0.000 0.976 365 D CA 1.023 54.745 54.000 -0.464 0.000 0.853 365 D CB 0.253 40.923 40.800 -0.216 0.000 0.939 365 D HN 0.226 nan 8.370 nan 0.000 0.481 366 V N 1.031 120.837 119.914 -0.179 0.000 2.358 366 V HA -0.220 3.900 4.120 0.000 0.000 0.246 366 V C 2.664 178.705 176.094 -0.088 0.000 1.047 366 V CA 1.080 63.313 62.300 -0.110 0.000 1.035 366 V CB -0.370 31.385 31.823 -0.113 0.000 0.658 366 V HN 0.237 nan 8.190 nan 0.000 0.452 367 L N 0.068 121.227 121.223 -0.107 0.000 2.131 367 L HA 0.002 4.342 4.340 0.000 0.000 0.206 367 L C 2.713 179.562 176.870 -0.033 0.000 1.087 367 L CA 1.267 56.076 54.840 -0.051 0.000 0.767 367 L CB -0.829 41.217 42.059 -0.021 0.000 0.917 367 L HN 0.304 nan 8.230 nan 0.000 0.441 368 A N 0.308 123.103 122.820 -0.042 0.000 1.933 368 A HA -0.095 4.225 4.320 0.000 0.000 0.218 368 A C 2.384 179.971 177.584 0.006 0.000 1.175 368 A CA 1.710 53.750 52.037 0.004 0.000 0.628 368 A CB -0.539 18.546 19.000 0.142 0.000 0.814 368 A HN 0.382 nan 8.150 nan 0.000 0.444 369 A N -1.245 121.574 122.820 -0.001 0.000 2.218 369 A HA 0.150 4.470 4.320 0.000 0.000 0.209 369 A C 1.221 178.801 177.584 -0.007 0.000 1.168 369 A CA 0.359 52.397 52.037 0.002 0.000 0.804 369 A CB -0.278 18.723 19.000 0.002 0.000 0.834 369 A HN 0.608 nan 8.150 nan 0.000 0.482 370 Q N 0.600 120.393 119.800 -0.012 0.000 2.286 370 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 370 Q C 0.099 176.098 176.000 -0.002 0.000 1.028 370 Q CA 0.182 55.980 55.803 -0.009 0.000 0.901 370 Q CB 0.440 29.167 28.738 -0.018 0.000 1.183 370 Q HN 0.400 nan 8.270 nan 0.000 0.392 371 K N 1.952 122.361 120.400 0.016 0.000 2.355 371 K HA 0.311 4.631 4.320 0.000 0.000 0.198 371 K C -0.551 176.067 176.600 0.029 0.000 1.039 371 K CA 0.162 56.462 56.287 0.021 0.000 1.075 371 K CB 1.199 33.723 32.500 0.040 0.000 0.870 371 K HN 0.536 nan 8.250 nan 0.000 0.540 372 A N 1.335 124.164 122.820 0.016 0.000 2.486 372 A HA 0.407 4.727 4.320 0.000 0.000 0.300 372 A C -0.128 177.408 177.584 -0.080 0.000 1.048 372 A CA -0.729 51.289 52.037 -0.032 0.000 0.696 372 A CB 0.981 19.927 19.000 -0.090 0.000 1.278 372 A HN 0.127 nan 8.150 nan 0.000 0.405 373 T N -0.770 113.726 114.554 -0.098 0.000 2.788 373 T HA 0.312 4.662 4.350 0.000 0.000 0.287 373 T C 1.253 175.778 174.700 -0.292 0.000 1.007 373 T CA 0.756 62.727 62.100 -0.215 0.000 1.005 373 T CB 0.382 69.097 68.868 -0.255 0.000 1.012 373 T HN 0.532 nan 8.240 nan 0.000 0.530 374 T N 1.061 115.281 114.554 -0.557 0.000 2.803 374 T HA -0.146 4.204 4.350 0.000 0.000 0.269 374 T C 2.230 176.716 174.700 -0.356 0.000 1.052 374 T CA 1.715 63.462 62.100 -0.589 0.000 1.136 374 T CB -0.649 67.559 68.868 -1.100 0.000 0.864 374 T HN 0.748 nan 8.240 nan 0.000 0.467 375 S N 0.521 116.071 115.700 -0.249 0.000 2.368 375 S HA -0.128 4.342 4.470 0.000 0.000 0.225 375 S C 2.176 176.791 174.600 0.024 0.000 1.030 375 S CA 1.430 59.674 58.200 0.074 0.000 0.999 375 S CB -0.164 63.250 63.200 0.356 0.000 0.844 375 S HN 0.488 nan 8.310 nan 0.000 0.459 376 R N -0.038 120.453 120.500 -0.016 0.000 2.093 376 R HA 0.162 4.502 4.340 0.000 0.000 0.224 376 R C 2.316 178.552 176.300 -0.107 0.000 1.101 376 R CA 1.058 57.130 56.100 -0.047 0.000 0.979 376 R CB -0.305 29.960 30.300 -0.058 0.000 0.877 376 R HN 0.419 nan 8.270 nan 0.000 0.441 377 L N 0.327 121.468 121.223 -0.138 0.000 2.131 377 L HA -0.118 4.222 4.340 0.000 0.000 0.210 377 L C 2.571 179.385 176.870 -0.093 0.000 1.092 377 L CA 1.313 56.066 54.840 -0.144 0.000 0.759 377 L CB -0.304 41.671 42.059 -0.140 0.000 0.903 377 L HN 0.184 nan 8.230 nan 0.000 0.435 378 R N -0.070 120.387 120.500 -0.070 0.000 2.103 378 R HA -0.186 4.154 4.340 0.000 0.000 0.242 378 R C 1.855 178.140 176.300 -0.025 0.000 1.142 378 R CA 1.713 57.793 56.100 -0.032 0.000 0.960 378 R CB -0.449 29.850 30.300 -0.001 0.000 0.858 378 R HN 0.398 nan 8.270 nan 0.000 0.439 379 D N 0.587 120.969 120.400 -0.029 0.000 2.117 379 D HA -0.102 4.538 4.640 0.000 0.000 0.198 379 D C 2.008 178.286 176.300 -0.037 0.000 0.982 379 D CA 0.979 54.965 54.000 -0.023 0.000 0.828 379 D CB -0.146 40.644 40.800 -0.017 0.000 0.967 379 D HN 0.183 nan 8.370 nan 0.000 0.464 380 L N 0.090 121.272 121.223 -0.068 0.000 2.141 380 L HA -0.085 4.255 4.340 0.000 0.000 0.209 380 L C 2.220 179.067 176.870 -0.038 0.000 1.094 380 L CA 0.674 55.470 54.840 -0.074 0.000 0.763 380 L CB -0.141 41.820 42.059 -0.163 0.000 0.908 380 L HN 0.009 nan 8.230 nan 0.000 0.437 381 L N -0.631 120.570 121.223 -0.036 0.000 2.529 381 L HA 0.211 4.551 4.340 0.000 0.000 0.223 381 L C 1.312 178.176 176.870 -0.010 0.000 1.113 381 L CA -0.495 54.334 54.840 -0.018 0.000 0.861 381 L CB -0.229 41.818 42.059 -0.021 0.000 1.012 381 L HN 0.059 nan 8.230 nan 0.000 0.461 382 A N 0.678 123.492 122.820 -0.011 0.000 2.561 382 A HA 0.311 4.631 4.320 0.000 0.000 0.251 382 A C 1.515 179.099 177.584 -0.001 0.000 1.062 382 A CA 0.823 52.858 52.037 -0.004 0.000 0.761 382 A CB -0.564 18.434 19.000 -0.003 0.000 0.986 382 A HN 0.620 nan 8.150 nan 0.000 0.510 383 G N 1.291 110.092 108.800 0.001 0.000 2.184 383 G HA2 -0.185 3.775 3.960 0.000 0.000 0.264 383 G HA3 -0.185 3.775 3.960 0.000 0.000 0.264 383 G C 0.235 175.136 174.900 0.002 0.000 0.975 383 G CA 0.244 45.346 45.100 0.002 0.000 0.642 383 G HN 1.458 nan 8.290 nan 0.000 0.536 384 V N 1.285 121.200 119.914 0.002 0.000 2.498 384 V HA 0.515 4.636 4.120 0.000 0.000 0.279 384 V C 1.334 177.429 176.094 0.003 0.000 1.048 384 V CA -0.256 62.046 62.300 0.003 0.000 0.967 384 V CB 1.487 33.313 31.823 0.004 0.000 0.988 384 V HN 0.316 nan 8.190 nan 0.000 0.473 385 R N 1.700 122.202 120.500 0.004 0.000 2.276 385 R HA 0.165 4.505 4.340 0.000 0.000 0.195 385 R C 1.133 177.435 176.300 0.003 0.000 0.908 385 R CA 0.196 56.298 56.100 0.003 0.000 1.083 385 R CB -0.039 30.262 30.300 0.003 0.000 1.182 385 R HN 0.621 nan 8.270 nan 0.000 0.608 386 S N 1.010 116.713 115.700 0.004 0.000 2.533 386 S HA 0.242 4.712 4.470 0.000 0.000 0.282 386 S C 1.364 175.967 174.600 0.004 0.000 1.304 386 S CA 0.265 58.468 58.200 0.004 0.000 1.063 386 S CB 1.305 64.507 63.200 0.004 0.000 0.881 386 S HN 0.325 nan 8.310 nan 0.000 0.493 387 A N 4.553 127.375 122.820 0.003 0.000 1.877 387 A HA -0.080 4.240 4.320 0.000 0.000 0.216 387 A C 1.827 179.413 177.584 0.004 0.000 1.186 387 A CA 1.916 53.955 52.037 0.003 0.000 0.620 387 A CB -0.974 18.028 19.000 0.002 0.000 0.822 387 A HN 0.878 nan 8.150 nan 0.000 0.443 388 D N -0.844 119.558 120.400 0.003 0.000 2.117 388 D HA -0.132 4.508 4.640 0.000 0.000 0.197 388 D C 1.927 178.230 176.300 0.006 0.000 0.987 388 D CA 1.659 55.661 54.000 0.003 0.000 0.829 388 D CB -0.231 40.571 40.800 0.002 0.000 0.961 388 D HN 0.662 nan 8.370 nan 0.000 0.460 389 E N 0.260 120.464 120.200 0.007 0.000 2.072 389 E HA -0.061 4.289 4.350 0.000 0.000 0.190 389 E C 2.189 178.797 176.600 0.014 0.000 0.982 389 E CA 0.547 56.953 56.400 0.010 0.000 0.803 389 E CB -0.266 29.440 29.700 0.009 0.000 0.755 389 E HN 0.190 nan 8.360 nan 0.000 0.453 390 L N 0.589 121.819 121.223 0.011 0.000 2.013 390 L HA -0.217 4.123 4.340 0.000 0.000 0.212 390 L C 2.714 179.593 176.870 0.014 0.000 1.073 390 L CA 1.986 56.833 54.840 0.011 0.000 0.753 390 L CB -0.500 41.563 42.059 0.006 0.000 0.890 390 L HN 0.305 nan 8.230 nan 0.000 0.432 391 E N -0.326 119.880 120.200 0.010 0.000 2.110 391 E HA -0.194 4.156 4.350 0.000 0.000 0.193 391 E C 2.246 178.852 176.600 0.011 0.000 0.988 391 E CA 1.366 57.771 56.400 0.009 0.000 0.804 391 E CB 0.133 29.835 29.700 0.004 0.000 0.745 391 E HN 0.353 nan 8.360 nan 0.000 0.458 392 S N 0.295 116.002 115.700 0.012 0.000 2.368 392 S HA -0.139 4.331 4.470 0.000 0.000 0.225 392 S C 1.907 176.522 174.600 0.025 0.000 1.030 392 S CA 1.075 59.281 58.200 0.010 0.000 0.999 392 S CB -0.167 63.038 63.200 0.008 0.000 0.844 392 S HN 0.284 nan 8.310 nan 0.000 0.459 393 I N 0.875 121.476 120.570 0.051 0.000 2.202 393 I HA -0.118 4.052 4.170 0.000 0.000 0.242 393 I C 2.174 178.384 176.117 0.155 0.000 1.091 393 I CA 0.780 62.150 61.300 0.117 0.000 1.368 393 I CB -0.450 37.603 38.000 0.090 0.000 1.058 393 I HN 0.125 nan 8.210 nan 0.000 0.410 394 V N 1.184 121.145 119.914 0.078 0.000 2.332 394 V HA -0.322 3.798 4.120 0.000 0.000 0.248 394 V C 2.704 178.829 176.094 0.051 0.000 1.055 394 V CA 2.105 64.444 62.300 0.064 0.000 1.038 394 V CB -1.028 30.811 31.823 0.026 0.000 0.651 394 V HN 0.512 nan 8.190 nan 0.000 0.450 395 A N -0.226 122.606 122.820 0.019 0.000 1.969 395 A HA -0.030 4.290 4.320 0.000 0.000 0.218 395 A C 2.343 179.895 177.584 -0.054 0.000 1.169 395 A CA 1.763 53.793 52.037 -0.012 0.000 0.635 395 A CB -0.589 18.402 19.000 -0.016 0.000 0.810 395 A HN 0.580 nan 8.150 nan 0.000 0.445 396 A N -1.796 120.967 122.820 -0.096 0.000 2.066 396 A HA -0.072 4.248 4.320 0.000 0.000 0.218 396 A C 1.694 178.990 177.584 -0.480 0.000 1.157 396 A CA 1.298 53.158 52.037 -0.295 0.000 0.670 396 A CB -0.480 18.291 19.000 -0.381 0.000 0.804 396 A HN 0.668 nan 8.150 nan 0.000 0.453 397 H N -1.297 117.759 119.070 -0.023 0.000 3.058 397 H HA 0.160 4.716 4.556 0.000 0.000 0.266 397 H C 0.258 175.567 175.328 -0.032 0.000 1.135 397 H CA 0.958 56.989 56.048 -0.028 0.000 1.174 397 H CB 0.445 30.188 29.762 -0.031 0.000 1.581 397 H HN 0.609 nan 8.280 nan 0.000 0.553 398 T N -3.509 111.071 114.554 0.043 0.000 2.754 398 T HA 0.412 4.762 4.350 0.000 0.000 0.296 398 T C 1.128 175.825 174.700 -0.004 0.000 1.205 398 T CA -0.422 61.688 62.100 0.016 0.000 1.009 398 T CB 1.557 70.432 68.868 0.012 0.000 1.368 398 T HN -0.018 nan 8.240 nan 0.000 0.509 399 G N -0.161 108.634 108.800 -0.008 0.000 3.088 399 G HA2 0.330 4.290 3.960 0.000 0.000 0.212 399 G HA3 0.330 4.290 3.960 0.000 0.000 0.212 399 G C 0.381 175.276 174.900 -0.009 0.000 1.173 399 G CA -0.369 44.725 45.100 -0.009 0.000 0.779 399 G HN 0.751 nan 8.290 nan 0.000 0.540 400 I N 1.792 122.357 120.570 -0.009 0.000 2.496 400 I HA 0.130 4.300 4.170 0.000 0.000 0.285 400 I C 1.648 177.761 176.117 -0.007 0.000 1.080 400 I CA 0.053 61.348 61.300 -0.008 0.000 1.404 400 I CB 1.664 39.659 38.000 -0.007 0.000 1.403 400 I HN 0.104 nan 8.210 nan 0.000 0.539 401 T N 1.464 116.014 114.554 -0.006 0.000 2.971 401 T HA 0.460 4.810 4.350 0.000 0.000 0.252 401 T C 0.343 175.041 174.700 -0.004 0.000 1.022 401 T CA -0.106 61.990 62.100 -0.006 0.000 0.980 401 T CB 0.517 69.382 68.868 -0.005 0.000 1.044 401 T HN 0.605 nan 8.240 nan 0.000 0.501 402 A N 1.296 124.114 122.820 -0.003 0.000 2.402 402 A HA 0.728 5.049 4.320 0.000 0.000 0.291 402 A C -0.885 176.698 177.584 -0.002 0.000 1.051 402 A CA -0.808 51.228 52.037 -0.002 0.000 0.716 402 A CB 1.062 20.061 19.000 -0.002 0.000 1.223 402 A HN 0.383 nan 8.150 nan 0.000 0.425 403 L N 1.949 123.171 121.223 -0.001 0.000 2.379 403 L HA 0.547 4.887 4.340 0.000 0.000 0.269 403 L C 1.277 178.146 176.870 -0.001 0.000 1.084 403 L CA -0.639 54.200 54.840 -0.001 0.000 0.802 403 L CB 1.863 43.922 42.059 -0.000 0.000 1.175 403 L HN 0.900 nan 8.230 nan 0.000 0.448 404 T N -3.205 111.349 114.554 -0.001 0.000 2.828 404 T HA 0.070 4.420 4.350 0.000 0.000 0.290 404 T C 0.688 175.389 174.700 0.000 0.000 1.019 404 T CA -0.760 61.340 62.100 -0.000 0.000 1.031 404 T CB 0.909 69.777 68.868 -0.001 0.000 1.001 404 T HN 0.498 nan 8.240 nan 0.000 0.531 405 D N 0.220 120.621 120.400 0.001 0.000 2.149 405 D HA -0.118 4.522 4.640 0.000 0.000 0.198 405 D C 2.111 178.412 176.300 0.002 0.000 0.990 405 D CA 1.188 55.189 54.000 0.001 0.000 0.839 405 D CB -0.274 40.527 40.800 0.001 0.000 0.948 405 D HN 0.607 nan 8.370 nan 0.000 0.460 406 R N 1.396 121.897 120.500 0.002 0.000 2.073 406 R HA -0.099 4.241 4.340 0.000 0.000 0.234 406 R C 1.864 178.165 176.300 0.002 0.000 1.134 406 R CA 1.500 57.601 56.100 0.002 0.000 0.952 406 R CB -0.411 29.890 30.300 0.003 0.000 0.850 406 R HN 0.179 nan 8.270 nan 0.000 0.433 407 E N -0.503 119.698 120.200 0.001 0.000 2.106 407 E HA -0.129 4.221 4.350 0.000 0.000 0.192 407 E C 1.949 178.550 176.600 0.001 0.000 0.984 407 E CA 1.419 57.819 56.400 0.001 0.000 0.806 407 E CB -0.036 29.664 29.700 -0.001 0.000 0.750 407 E HN 0.116 nan 8.360 nan 0.000 0.458 408 V N 1.551 121.466 119.914 0.001 0.000 2.282 408 V HA -0.341 3.779 4.120 0.000 0.000 0.249 408 V C 2.368 178.463 176.094 0.002 0.000 1.057 408 V CA 2.037 64.338 62.300 0.002 0.000 1.032 408 V CB -0.813 31.011 31.823 0.002 0.000 0.645 408 V HN 0.359 nan 8.190 nan 0.000 0.447 409 A N -0.478 122.343 122.820 0.003 0.000 1.908 409 A HA -0.276 4.044 4.320 0.000 0.000 0.218 409 A C 2.280 179.866 177.584 0.004 0.000 1.181 409 A CA 2.193 54.232 52.037 0.003 0.000 0.627 409 A CB -0.463 18.539 19.000 0.003 0.000 0.818 409 A HN 0.585 nan 8.150 nan 0.000 0.445 410 K N -0.461 119.942 120.400 0.004 0.000 2.057 410 K HA 0.003 4.323 4.320 0.000 0.000 0.206 410 K C 1.843 178.445 176.600 0.004 0.000 1.050 410 K CA 1.369 57.659 56.287 0.005 0.000 0.935 410 K CB -0.334 32.169 32.500 0.006 0.000 0.715 410 K HN 0.468 nan 8.250 nan 0.000 0.439 411 L N 0.410 121.634 121.223 0.001 0.000 2.109 411 L HA -0.091 4.249 4.340 0.000 0.000 0.207 411 L C 2.691 179.562 176.870 0.000 0.000 1.086 411 L CA 0.881 55.721 54.840 -0.001 0.000 0.760 411 L CB -0.363 41.694 42.059 -0.003 0.000 0.910 411 L HN 0.191 nan 8.230 nan 0.000 0.437 412 R N 0.526 121.027 120.500 0.002 0.000 2.091 412 R HA -0.237 4.103 4.340 0.000 0.000 0.238 412 R C 1.954 178.256 176.300 0.003 0.000 1.136 412 R CA 2.240 58.341 56.100 0.002 0.000 0.959 412 R CB -0.160 30.142 30.300 0.003 0.000 0.856 412 R HN 0.336 nan 8.270 nan 0.000 0.437 413 D N -0.520 119.883 120.400 0.004 0.000 2.091 413 D HA -0.042 4.598 4.640 0.000 0.000 0.199 413 D C -0.573 175.731 176.300 0.007 0.000 0.980 413 D CA 1.568 55.571 54.000 0.005 0.000 0.831 413 D CB 0.180 40.984 40.800 0.006 0.000 0.987 413 D HN 0.282 nan 8.370 nan 0.000 0.460 414 A N -0.784 122.040 122.820 0.007 0.000 2.611 414 A HA 0.465 4.785 4.320 0.000 0.000 0.282 414 A C -2.209 175.379 177.584 0.007 0.000 1.114 414 A CA -1.008 51.034 52.037 0.009 0.000 0.800 414 A CB 1.471 20.479 19.000 0.014 0.000 1.325 414 A HN -0.042 nan 8.150 nan 0.000 0.411 415 P HA -0.117 nan 4.420 nan 0.000 0.219 415 P C 1.701 178.995 177.300 -0.011 0.000 1.146 415 P CA 2.009 65.105 63.100 -0.007 0.000 0.808 415 P CB 0.284 31.977 31.700 -0.012 0.000 0.779 416 G N 0.143 108.947 108.800 0.007 0.000 2.509 416 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 416 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 416 G C 1.567 176.482 174.900 0.025 0.000 1.124 416 G CA 0.940 46.053 45.100 0.022 0.000 0.776 416 G HN 0.408 nan 8.290 nan 0.000 0.547 417 S N 0.509 116.220 115.700 0.019 0.000 2.493 417 S HA -0.122 4.348 4.470 0.000 0.000 0.243 417 S C 2.162 176.764 174.600 0.004 0.000 0.991 417 S CA 0.939 59.150 58.200 0.018 0.000 0.957 417 S CB -0.222 62.987 63.200 0.015 0.000 0.756 417 S HN 0.197 nan 8.310 nan 0.000 0.521 418 I N 3.368 123.926 120.570 -0.019 0.000 2.423 418 I HA -0.177 3.993 4.170 0.000 0.000 0.254 418 I C 2.449 178.542 176.117 -0.041 0.000 1.151 418 I CA 1.177 62.456 61.300 -0.036 0.000 1.421 418 I CB -0.765 37.200 38.000 -0.059 0.000 1.079 418 I HN 0.559 nan 8.210 nan 0.000 0.431 419 S N -0.833 114.843 115.700 -0.040 0.000 2.368 419 S HA -0.222 4.248 4.470 0.000 0.000 0.225 419 S C 2.124 176.755 174.600 0.053 0.000 1.030 419 S CA 1.684 59.880 58.200 -0.007 0.000 0.999 419 S CB -1.623 61.631 63.200 0.089 0.000 0.844 419 S HN 0.653 nan 8.310 nan 0.000 0.459 420 T N 0.428 115.014 114.554 0.053 0.000 2.942 420 T HA 0.179 4.529 4.350 0.000 0.000 0.265 420 T C 1.863 176.585 174.700 0.037 0.000 1.062 420 T CA 0.829 62.965 62.100 0.061 0.000 1.139 420 T CB -0.793 68.107 68.868 0.053 0.000 0.883 420 T HN 0.421 nan 8.240 nan 0.000 0.468 421 I N 0.976 121.556 120.570 0.017 0.000 2.163 421 I HA -0.103 4.067 4.170 0.000 0.000 0.243 421 I C 2.568 178.684 176.117 -0.002 0.000 1.085 421 I CA 1.359 62.662 61.300 0.004 0.000 1.347 421 I CB -0.376 37.622 38.000 -0.004 0.000 1.044 421 I HN 0.213 nan 8.210 nan 0.000 0.408 422 L N 0.247 121.468 121.223 -0.004 0.000 2.056 422 L HA -0.151 4.189 4.340 0.000 0.000 0.207 422 L C 2.821 179.689 176.870 -0.002 0.000 1.078 422 L CA 1.176 56.009 54.840 -0.012 0.000 0.749 422 L CB -0.653 41.393 42.059 -0.022 0.000 0.901 422 L HN 0.227 nan 8.230 nan 0.000 0.433 423 A N -0.014 122.828 122.820 0.038 0.000 1.902 423 A HA -0.251 4.069 4.320 0.000 0.000 0.217 423 A C 2.177 179.760 177.584 -0.001 0.000 1.181 423 A CA 1.882 53.949 52.037 0.049 0.000 0.623 423 A CB -0.438 18.647 19.000 0.142 0.000 0.818 423 A HN 0.397 nan 8.150 nan 0.000 0.443 424 E N 0.232 120.437 120.200 0.007 0.000 2.051 424 E HA -0.175 4.175 4.350 0.000 0.000 0.192 424 E C 2.135 178.717 176.600 -0.032 0.000 0.991 424 E CA 1.653 58.047 56.400 -0.009 0.000 0.799 424 E CB -0.287 29.414 29.700 0.002 0.000 0.748 424 E HN 0.564 nan 8.360 nan 0.000 0.449 425 R N -0.402 120.078 120.500 -0.033 0.000 2.120 425 R HA -0.019 4.322 4.340 0.000 0.000 0.234 425 R C 2.253 178.506 176.300 -0.079 0.000 1.123 425 R CA 1.136 57.208 56.100 -0.047 0.000 0.975 425 R CB -0.300 29.976 30.300 -0.040 0.000 0.866 425 R HN 0.257 nan 8.270 nan 0.000 0.446 426 A N -0.091 122.671 122.820 -0.097 0.000 2.067 426 A HA 0.123 4.443 4.320 0.000 0.000 0.217 426 A C 1.462 178.930 177.584 -0.192 0.000 1.156 426 A CA 0.959 52.897 52.037 -0.166 0.000 0.683 426 A CB -0.192 18.705 19.000 -0.172 0.000 0.808 426 A HN 0.441 nan 8.150 nan 0.000 0.455 427 G N -0.332 108.389 108.800 -0.132 0.000 2.182 427 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 427 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 427 G C 0.150 174.956 174.900 -0.157 0.000 1.042 427 G CA 0.439 45.465 45.100 -0.124 0.000 0.775 427 G HN 1.390 nan 8.290 nan 0.000 0.501 428 I N -2.781 117.689 120.570 -0.165 0.000 2.982 428 I HA 0.979 5.149 4.170 0.000 0.000 0.312 428 I C 0.130 176.130 176.117 -0.194 0.000 1.041 428 I CA -1.053 60.119 61.300 -0.215 0.000 1.053 428 I CB 2.385 40.220 38.000 -0.275 0.000 1.248 428 I HN 0.737 nan 8.210 nan 0.000 0.471 429 A N 2.400 125.043 122.820 -0.296 0.000 2.572 429 A HA 0.836 5.156 4.320 0.000 0.000 0.295 429 A C -1.673 175.675 177.584 -0.394 0.000 1.072 429 A CA -0.457 51.461 52.037 -0.200 0.000 0.691 429 A CB 1.345 20.294 19.000 -0.085 0.000 1.291 429 A HN 0.643 nan 8.150 nan 0.000 0.404 430 F N 0.067 120.022 119.950 0.009 0.000 2.546 430 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 430 F C 1.512 177.322 175.800 0.016 0.000 1.076 430 F CA 0.187 58.196 58.000 0.015 0.000 0.928 430 F CB 2.811 41.824 39.000 0.022 0.000 1.189 430 F HN 0.636 nan 8.300 nan 0.000 0.465 431 T N -3.276 111.396 114.554 0.197 0.000 3.022 431 T HA 0.210 4.560 4.350 0.000 0.000 0.250 431 T C 0.388 175.156 174.700 0.114 0.000 1.060 431 T CA 0.276 62.450 62.100 0.123 0.000 1.013 431 T CB 0.185 69.101 68.868 0.079 0.000 0.982 431 T HN 0.604 nan 8.240 nan 0.000 0.508 432 T N 1.463 116.099 114.554 0.137 0.000 2.853 432 T HA 0.402 4.752 4.350 0.000 0.000 0.311 432 T C -1.255 173.491 174.700 0.077 0.000 1.307 432 T CA -0.275 61.881 62.100 0.094 0.000 1.019 432 T CB 1.870 70.791 68.868 0.089 0.000 1.264 432 T HN 0.142 nan 8.240 nan 0.000 0.497 433 D N 0.754 121.190 120.400 0.060 0.000 2.368 433 D HA 0.301 4.941 4.640 0.000 0.000 0.218 433 D C 0.832 177.232 176.300 0.166 0.000 1.112 433 D CA -0.182 53.859 54.000 0.067 0.000 0.834 433 D CB 0.066 40.893 40.800 0.045 0.000 0.953 433 D HN 0.624 nan 8.370 nan 0.000 0.505 434 G N -1.155 107.712 108.800 0.112 0.000 3.075 434 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 434 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 434 G C -0.815 174.162 174.900 0.130 0.000 1.353 434 G CA -0.855 44.312 45.100 0.112 0.000 1.051 434 G HN 0.244 nan 8.290 nan 0.000 0.553 435 H N -1.125 117.942 119.070 -0.005 0.000 2.547 435 H HA 0.467 5.023 4.556 0.000 0.000 0.362 435 H C 0.380 175.723 175.328 0.024 0.000 1.181 435 H CA -0.099 55.927 56.048 -0.036 0.000 1.376 435 H CB 1.394 31.024 29.762 -0.221 0.000 1.488 435 H HN 0.591 nan 8.280 nan 0.000 0.583 436 T N -1.589 113.081 114.554 0.193 0.000 2.930 436 T HA 0.372 4.722 4.350 0.000 0.000 0.290 436 T C 1.064 175.843 174.700 0.132 0.000 1.052 436 T CA -0.684 61.497 62.100 0.134 0.000 1.017 436 T CB 1.635 70.566 68.868 0.106 0.000 1.137 436 T HN 0.647 nan 8.240 nan 0.000 0.511 437 G N 0.156 109.020 108.800 0.108 0.000 3.284 437 G HA2 0.243 4.203 3.960 0.000 0.000 0.236 437 G HA3 0.243 4.203 3.960 0.000 0.000 0.236 437 G C 0.575 175.537 174.900 0.103 0.000 1.158 437 G CA -0.071 45.097 45.100 0.114 0.000 0.774 437 G HN 0.915 nan 8.290 nan 0.000 0.545 438 T N 1.479 116.083 114.554 0.084 0.000 2.932 438 T HA 0.162 4.512 4.350 0.000 0.000 0.312 438 T C 0.080 174.819 174.700 0.066 0.000 1.071 438 T CA -0.411 61.727 62.100 0.064 0.000 1.128 438 T CB 0.335 69.228 68.868 0.043 0.000 0.984 438 T HN 0.135 nan 8.240 nan 0.000 0.549 439 D N 1.913 122.347 120.400 0.056 0.000 2.400 439 D HA 0.306 4.946 4.640 0.000 0.000 0.238 439 D C 0.398 176.702 176.300 0.007 0.000 1.157 439 D CA 0.023 54.049 54.000 0.043 0.000 0.889 439 D CB 0.773 41.595 40.800 0.035 0.000 1.199 439 D HN 0.486 nan 8.370 nan 0.000 0.436 440 V N -1.728 118.177 119.914 -0.016 0.000 3.074 440 V HA 0.700 4.820 4.120 0.000 0.000 0.314 440 V C -2.837 173.178 176.094 -0.131 0.000 1.117 440 V CA -2.460 59.802 62.300 -0.063 0.000 1.014 440 V CB 1.861 33.647 31.823 -0.061 0.000 1.057 440 V HN 0.258 nan 8.190 nan 0.000 0.438 441 P HA 0.417 nan 4.420 nan 0.000 0.275 441 P C -0.894 176.095 177.300 -0.518 0.000 1.228 441 P CA -0.049 62.795 63.100 -0.427 0.000 0.786 441 P CB 1.271 32.645 31.700 -0.543 0.000 0.927 442 V N 3.649 123.186 119.914 -0.629 0.000 2.823 442 V HA 0.672 4.792 4.120 0.000 0.000 0.312 442 V C -1.567 174.024 176.094 -0.838 0.000 1.072 442 V CA -0.710 61.263 62.300 -0.547 0.000 0.937 442 V CB 0.953 32.647 31.823 -0.215 0.000 1.013 442 V HN 0.276 nan 8.190 nan 0.000 0.430 443 F N 4.296 124.015 119.950 -0.386 0.000 2.551 443 F HA 0.916 5.443 4.527 -0.000 0.000 0.316 443 F C 0.322 175.973 175.800 -0.248 0.000 1.089 443 F CA -0.178 57.590 58.000 -0.386 0.000 0.915 443 F CB 2.288 40.733 39.000 -0.926 0.000 1.186 443 F HN 0.766 nan 8.300 nan 0.000 0.456 444 A N 1.911 124.884 122.820 0.254 0.000 2.539 444 A HA 0.752 5.072 4.320 0.000 0.000 0.296 444 A C -1.842 175.977 177.584 0.392 0.000 1.073 444 A CA -0.469 51.677 52.037 0.180 0.000 0.700 444 A CB 1.890 20.871 19.000 -0.031 0.000 1.296 444 A HN 0.894 nan 8.150 nan 0.000 0.405 445 H N -0.321 118.727 119.070 -0.037 0.000 2.996 445 H HA 0.561 5.117 4.556 0.000 0.000 0.368 445 H C 0.219 175.482 175.328 -0.108 0.000 1.185 445 H CA 0.592 56.587 56.048 -0.088 0.000 1.160 445 H CB 2.057 31.618 29.762 -0.335 0.000 1.820 445 H HN 2.064 nan 8.280 nan 0.000 0.547 446 G N 2.896 111.512 108.800 -0.307 0.000 2.500 446 G HA2 -0.184 3.776 3.960 0.000 0.000 0.209 446 G HA3 -0.184 3.776 3.960 0.000 0.000 0.209 446 G C -2.888 172.076 174.900 0.106 0.000 1.283 446 G CA -0.882 44.176 45.100 -0.069 0.000 0.960 446 G HN 0.453 nan 8.290 nan 0.000 0.528 447 P HA 0.318 nan 4.420 nan 0.000 0.267 447 P C 0.387 177.818 177.300 0.217 0.000 1.205 447 P CA 0.754 63.940 63.100 0.144 0.000 0.765 447 P CB -0.161 31.593 31.700 0.091 0.000 0.828 448 N N 0.549 119.337 118.700 0.148 0.000 2.800 448 N HA -0.251 4.489 4.740 0.000 0.000 0.250 448 N C 0.932 176.633 175.510 0.319 0.000 1.078 448 N CA 0.667 53.813 53.050 0.159 0.000 0.804 448 N CB -1.611 36.915 38.487 0.065 0.000 1.135 448 N HN 0.489 nan 8.380 nan 0.000 0.565 449 A N 0.394 123.420 122.820 0.344 0.000 1.972 449 A HA 0.181 4.501 4.320 0.000 0.000 0.219 449 A C 2.415 180.205 177.584 0.345 0.000 1.169 449 A CA 1.767 54.047 52.037 0.405 0.000 0.635 449 A CB -0.612 18.522 19.000 0.222 0.000 0.810 449 A HN 0.600 nan 8.150 nan 0.000 0.446 450 A N -0.166 122.778 122.820 0.206 0.000 2.178 450 A HA -0.114 4.206 4.320 0.000 0.000 0.218 450 A C 2.028 179.676 177.584 0.107 0.000 1.157 450 A CA 1.100 53.225 52.037 0.146 0.000 0.689 450 A CB -0.490 18.563 19.000 0.088 0.000 0.787 450 A HN 0.580 nan 8.150 nan 0.000 0.465 451 R N -1.662 118.894 120.500 0.093 0.000 2.241 451 R HA -0.065 4.275 4.340 0.000 0.000 0.224 451 R C 0.461 176.608 176.300 -0.255 0.000 1.101 451 R CA 1.045 57.097 56.100 -0.081 0.000 0.995 451 R CB -0.312 29.898 30.300 -0.150 0.000 0.870 451 R HN 0.591 nan 8.270 nan 0.000 0.463 452 F N 0.127 120.130 119.950 0.090 0.000 2.732 452 F HA 0.042 4.569 4.527 0.000 0.000 0.303 452 F C 0.798 176.610 175.800 0.019 0.000 1.110 452 F CA -0.182 57.852 58.000 0.057 0.000 1.355 452 F CB 0.174 39.218 39.000 0.074 0.000 1.081 452 F HN -0.155 nan 8.300 nan 0.000 0.565 453 D N 1.623 122.094 120.400 0.118 0.000 2.845 453 D HA 0.453 5.093 4.640 0.000 0.000 0.235 453 D C -0.231 176.084 176.300 0.025 0.000 1.158 453 D CA 0.230 54.272 54.000 0.071 0.000 0.990 453 D CB -0.320 40.520 40.800 0.067 0.000 1.094 453 D HN 0.203 nan 8.370 nan 0.000 0.486 454 A N 0.355 123.184 122.820 0.014 0.000 2.586 454 A HA 0.713 5.033 4.320 0.000 0.000 0.291 454 A C -1.055 176.527 177.584 -0.003 0.000 1.062 454 A CA -0.457 51.573 52.037 -0.012 0.000 0.666 454 A CB 0.660 19.629 19.000 -0.052 0.000 1.281 454 A HN 0.337 nan 8.150 nan 0.000 0.421 455 A N 1.276 124.094 122.820 -0.004 0.000 2.409 455 A HA 0.654 4.974 4.320 0.000 0.000 0.267 455 A C 0.204 177.793 177.584 0.009 0.000 1.127 455 A CA -0.078 51.965 52.037 0.010 0.000 0.795 455 A CB -0.009 19.000 19.000 0.015 0.000 1.061 455 A HN 0.660 nan 8.150 nan 0.000 0.502 456 R N 1.512 122.033 120.500 0.035 0.000 2.888 456 R HA 0.440 4.780 4.340 0.000 0.000 0.266 456 R C -1.181 175.160 176.300 0.069 0.000 1.020 456 R CA -0.834 55.287 56.100 0.036 0.000 0.963 456 R CB 1.328 31.659 30.300 0.051 0.000 1.197 456 R HN 0.864 nan 8.270 nan 0.000 0.481 457 D N 0.015 120.450 120.400 0.059 0.000 2.312 457 D HA 0.054 4.694 4.640 0.000 0.000 0.248 457 D C 1.082 177.417 176.300 0.058 0.000 1.086 457 D CA -0.327 53.691 54.000 0.032 0.000 0.948 457 D CB 0.864 41.671 40.800 0.012 0.000 1.162 457 D HN 0.463 nan 8.370 nan 0.000 0.446 458 N N 0.325 119.022 118.700 -0.005 0.000 2.364 458 N HA -0.208 4.532 4.740 0.000 0.000 0.183 458 N C 1.291 176.896 175.510 0.158 0.000 1.022 458 N CA 1.907 55.028 53.050 0.117 0.000 0.883 458 N CB -1.238 37.239 38.487 -0.016 0.000 0.965 458 N HN 0.498 nan 8.380 nan 0.000 0.438 459 T N -3.383 111.193 114.554 0.036 0.000 3.007 459 T HA 0.181 4.531 4.350 0.000 0.000 0.270 459 T C 1.901 176.676 174.700 0.126 0.000 1.107 459 T CA 0.806 62.939 62.100 0.055 0.000 1.118 459 T CB -0.506 68.360 68.868 -0.003 0.000 0.889 459 T HN 0.359 nan 8.240 nan 0.000 0.506 460 A N 1.084 124.001 122.820 0.161 0.000 2.019 460 A HA 0.099 4.419 4.320 0.000 0.000 0.219 460 A C 2.523 180.318 177.584 0.351 0.000 1.164 460 A CA 1.163 53.316 52.037 0.193 0.000 0.644 460 A CB -0.968 18.128 19.000 0.160 0.000 0.805 460 A HN 0.427 nan 8.150 nan 0.000 0.449 461 V N -0.253 119.896 119.914 0.391 0.000 2.295 461 V HA -0.265 3.855 4.120 0.000 0.000 0.246 461 V C 3.062 179.345 176.094 0.314 0.000 1.049 461 V CA 2.002 64.528 62.300 0.377 0.000 1.024 461 V CB -1.136 30.867 31.823 0.300 0.000 0.648 461 V HN 0.615 nan 8.190 nan 0.000 0.447 462 A N -0.176 122.794 122.820 0.249 0.000 1.902 462 A HA -0.239 4.081 4.320 0.000 0.000 0.217 462 A C 1.984 179.629 177.584 0.103 0.000 1.181 462 A CA 1.951 54.080 52.037 0.152 0.000 0.623 462 A CB -0.614 18.433 19.000 0.079 0.000 0.818 462 A HN 0.560 nan 8.150 nan 0.000 0.443 463 D N 0.241 120.704 120.400 0.104 0.000 2.117 463 D HA -0.071 4.569 4.640 0.000 0.000 0.197 463 D C 2.207 178.535 176.300 0.047 0.000 0.987 463 D CA 1.547 55.580 54.000 0.055 0.000 0.829 463 D CB -0.462 40.363 40.800 0.042 0.000 0.961 463 D HN 0.438 nan 8.370 nan 0.000 0.460 464 A N 0.647 123.551 122.820 0.140 0.000 1.898 464 A HA -0.089 4.231 4.320 0.000 0.000 0.216 464 A C 2.408 179.921 177.584 -0.118 0.000 1.181 464 A CA 0.798 52.889 52.037 0.091 0.000 0.620 464 A CB -0.726 18.585 19.000 0.518 0.000 0.819 464 A HN 0.172 nan 8.150 nan 0.000 0.442 465 L N -0.781 120.486 121.223 0.073 0.000 2.056 465 L HA -0.170 4.170 4.340 0.000 0.000 0.207 465 L C 3.114 179.940 176.870 -0.073 0.000 1.078 465 L CA 1.051 55.931 54.840 0.066 0.000 0.749 465 L CB -0.507 41.665 42.059 0.188 0.000 0.901 465 L HN 0.427 nan 8.230 nan 0.000 0.433 466 A N -0.027 122.758 122.820 -0.059 0.000 1.908 466 A HA -0.205 4.115 4.320 0.000 0.000 0.218 466 A C 2.509 180.040 177.584 -0.089 0.000 1.181 466 A CA 1.839 53.830 52.037 -0.077 0.000 0.627 466 A CB -0.760 18.212 19.000 -0.047 0.000 0.818 466 A HN 0.414 nan 8.150 nan 0.000 0.445 467 A N -0.213 122.543 122.820 -0.108 0.000 1.902 467 A HA 0.172 4.492 4.320 0.000 0.000 0.217 467 A C 2.505 179.993 177.584 -0.160 0.000 1.181 467 A CA 2.058 54.023 52.037 -0.120 0.000 0.623 467 A CB -1.003 17.921 19.000 -0.127 0.000 0.818 467 A HN 1.072 nan 8.150 nan 0.000 0.443 468 A N -0.484 122.170 122.820 -0.276 0.000 1.933 468 A HA -0.001 4.319 4.320 0.000 0.000 0.218 468 A C 2.036 179.553 177.584 -0.112 0.000 1.175 468 A CA 1.533 53.405 52.037 -0.275 0.000 0.628 468 A CB -0.478 18.227 19.000 -0.492 0.000 0.814 468 A HN 0.468 nan 8.150 nan 0.000 0.444 469 L N -1.464 119.685 121.223 -0.123 0.000 2.529 469 L HA 0.232 4.572 4.340 0.000 0.000 0.223 469 L C 1.458 178.362 176.870 0.058 0.000 1.113 469 L CA 0.478 55.240 54.840 -0.129 0.000 0.861 469 L CB -0.108 41.706 42.059 -0.409 0.000 1.012 469 L HN 0.563 nan 8.230 nan 0.000 0.461 470 G N 1.369 110.177 108.800 0.013 0.000 2.256 470 G HA2 -0.199 3.761 3.960 0.000 0.000 0.272 470 G HA3 -0.199 3.761 3.960 0.000 0.000 0.272 470 G C -0.020 174.913 174.900 0.056 0.000 1.076 470 G CA 0.240 45.365 45.100 0.042 0.000 0.882 470 G HN 0.245 nan 8.290 nan 0.000 0.497 471 V N -3.021 116.906 119.914 0.023 0.000 3.019 471 V HA 0.940 5.060 4.120 0.000 0.000 0.317 471 V C 0.437 176.532 176.094 0.001 0.000 1.094 471 V CA -0.435 61.880 62.300 0.026 0.000 1.000 471 V CB 2.023 33.859 31.823 0.021 0.000 1.060 471 V HN 1.108 nan 8.190 nan 0.000 0.443 472 S N 2.660 118.364 115.700 0.006 0.000 2.429 472 S HA 0.790 5.260 4.470 0.000 0.000 0.302 472 S C -0.539 174.057 174.600 -0.007 0.000 1.115 472 S CA -0.137 58.062 58.200 -0.002 0.000 1.095 472 S CB -0.789 62.413 63.200 0.003 0.000 0.987 472 S HN 1.144 nan 8.310 nan 0.000 0.474 473 L N 0.000 121.215 121.223 -0.014 0.000 2.949 473 L HA 0.000 4.340 4.340 0.000 0.000 0.249 473 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 473 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 473 L HN 0.000 nan 8.230 nan 0.000 0.502