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 2oi5_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDCEISPY TVVEDANLAA ACTIGPFARL RPGAELLEGA HVGNFVEMKK DATA SEQUENCE ARLGKGSKAG HLTYLGDAEI GDNVNIGAGT ITCNYDGANK FKTIIGDDVF DATA SEQUENCE VGSDTQLVAP VTVGKGATIA AGTTVTRNVG ENALAISRVP QTQKEGWRRP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 N N -0.557 118.140 118.700 -0.004 0.000 3.278 4 N HA 0.772 5.512 4.740 0.000 0.000 0.307 4 N C -0.863 174.643 175.510 -0.007 0.000 1.551 4 N CA -0.883 52.165 53.050 -0.003 0.000 0.794 4 N CB 1.283 39.769 38.487 -0.001 0.000 1.770 4 N HN 0.079 nan 8.380 nan 0.000 0.612 5 A N -0.297 122.519 122.820 -0.007 0.000 2.624 5 A HA 0.875 5.195 4.320 0.000 0.000 0.267 5 A C -0.534 177.042 177.584 -0.012 0.000 1.282 5 A CA -0.589 51.440 52.037 -0.014 0.000 0.934 5 A CB 0.516 19.503 19.000 -0.021 0.000 1.510 5 A HN 0.854 nan 8.150 nan 0.000 0.477 6 M N -2.249 117.340 119.600 -0.019 0.000 2.534 6 M HA 0.657 5.137 4.480 0.000 0.000 0.280 6 M C -1.059 175.232 176.300 -0.015 0.000 1.217 6 M CA -0.187 55.103 55.300 -0.016 0.000 0.893 6 M CB 1.731 34.315 32.600 -0.026 0.000 1.730 6 M HN 0.320 nan 8.290 nan 0.000 0.483 7 S N 0.912 116.617 115.700 0.007 0.000 2.568 7 S HA 0.893 5.363 4.470 0.000 0.000 0.302 7 S C -0.942 173.660 174.600 0.004 0.000 1.082 7 S CA -0.774 57.444 58.200 0.029 0.000 1.009 7 S CB 2.209 65.517 63.200 0.179 0.000 1.069 7 S HN 0.581 nan 8.310 nan 0.000 0.500 8 V N 2.002 121.909 119.914 -0.011 0.000 2.581 8 V HA 0.666 4.786 4.120 0.000 0.000 0.303 8 V C -0.469 175.671 176.094 0.076 0.000 1.041 8 V CA -0.639 61.664 62.300 0.005 0.000 0.907 8 V CB 1.805 33.615 31.823 -0.022 0.000 0.994 8 V HN 0.614 nan 8.190 nan 0.000 0.442 9 V N 6.388 126.368 119.914 0.110 0.000 2.531 9 V HA 0.610 4.730 4.120 0.000 0.000 0.301 9 V C -0.762 175.409 176.094 0.129 0.000 1.034 9 V CA -0.330 62.083 62.300 0.190 0.000 0.865 9 V CB 1.591 33.589 31.823 0.292 0.000 0.995 9 V HN 0.747 nan 8.190 nan 0.000 0.424 10 I N 7.498 128.124 120.570 0.094 0.000 2.330 10 I HA 0.399 4.569 4.170 0.000 0.000 0.289 10 I C -0.325 175.843 176.117 0.085 0.000 1.001 10 I CA -0.523 60.827 61.300 0.083 0.000 1.193 10 I CB 1.634 39.644 38.000 0.018 0.000 1.345 10 I HN 0.402 nan 8.210 nan 0.000 0.461 11 L N 6.507 127.806 121.223 0.127 0.000 2.278 11 L HA 0.480 4.820 4.340 0.000 0.000 0.287 11 L C 0.782 177.665 176.870 0.021 0.000 1.072 11 L CA -0.016 54.861 54.840 0.061 0.000 0.819 11 L CB 0.956 43.021 42.059 0.010 0.000 1.176 11 L HN 0.792 nan 8.230 nan 0.000 0.435 12 A N 2.307 125.147 122.820 0.033 0.000 2.622 12 A HA 0.513 4.833 4.320 0.000 0.000 0.283 12 A C 1.269 178.908 177.584 0.092 0.000 0.998 12 A CA 0.438 52.505 52.037 0.051 0.000 0.985 12 A CB 0.403 19.437 19.000 0.057 0.000 1.236 12 A HN 0.730 nan 8.150 nan 0.000 0.559 13 A N -0.008 122.857 122.820 0.074 0.000 2.081 13 A HA 0.468 4.788 4.320 0.000 0.000 0.214 13 A C 1.477 179.117 177.584 0.094 0.000 1.158 13 A CA 0.829 52.925 52.037 0.099 0.000 0.724 13 A CB -0.507 18.525 19.000 0.052 0.000 0.826 13 A HN 0.986 nan 8.150 nan 0.000 0.463 14 G N 0.088 108.908 108.800 0.033 0.000 2.340 14 G HA2 0.276 4.236 3.960 0.000 0.000 0.245 14 G HA3 0.276 4.236 3.960 0.000 0.000 0.245 14 G C 0.704 175.589 174.900 -0.025 0.000 1.294 14 G CA 0.390 45.485 45.100 -0.008 0.000 0.896 14 G HN 0.462 nan 8.290 nan 0.000 0.522 15 K N 1.963 122.292 120.400 -0.118 0.000 2.026 15 K HA 0.084 4.404 4.320 0.000 0.000 0.208 15 K C 1.522 177.961 176.600 -0.267 0.000 1.048 15 K CA 1.508 57.556 56.287 -0.397 0.000 0.929 15 K CB -0.265 31.778 32.500 -0.762 0.000 0.713 15 K HN 1.515 nan 8.250 nan 0.000 0.439 16 G N 0.122 108.791 108.800 -0.219 0.000 2.370 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.268 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.268 16 G C 0.432 175.174 174.900 -0.264 0.000 1.122 16 G CA 0.295 45.267 45.100 -0.213 0.000 0.963 16 G HN 0.312 nan 8.290 nan 0.000 0.500 17 T N 0.112 114.506 114.554 -0.267 0.000 2.721 17 T HA -0.183 4.167 4.350 0.000 0.000 0.268 17 T C 2.446 176.824 174.700 -0.538 0.000 1.038 17 T CA 1.767 63.681 62.100 -0.311 0.000 1.145 17 T CB -0.128 68.604 68.868 -0.225 0.000 0.858 17 T HN 0.604 nan 8.240 nan 0.000 0.459 18 R N 0.265 120.478 120.500 -0.478 0.000 2.293 18 R HA 0.085 4.425 4.340 0.000 0.000 0.219 18 R C 2.034 177.985 176.300 -0.582 0.000 1.091 18 R CA 0.670 56.415 56.100 -0.592 0.000 1.004 18 R CB -0.138 29.971 30.300 -0.318 0.000 0.865 18 R HN 0.345 nan 8.270 nan 0.000 0.469 19 M N -0.973 118.363 119.600 -0.439 0.000 2.506 19 M HA -0.018 4.462 4.480 0.000 0.000 0.260 19 M C -0.121 176.119 176.300 -0.100 0.000 1.104 19 M CA 0.576 55.711 55.300 -0.275 0.000 1.112 19 M CB -0.268 32.131 32.600 -0.336 0.000 1.401 19 M HN 0.102 nan 8.290 nan 0.000 0.473 20 Y N 0.388 120.663 120.300 -0.042 0.000 3.037 20 Y HA -0.237 4.313 4.550 0.000 0.000 0.204 20 Y C 0.622 176.541 175.900 0.031 0.000 1.275 20 Y CA 0.280 58.376 58.100 -0.007 0.000 1.066 20 Y CB -1.852 36.605 38.460 -0.004 0.000 1.305 20 Y HN 0.245 nan 8.280 nan 0.000 0.499 21 S N -0.646 115.135 115.700 0.135 0.000 2.599 21 S HA 0.505 4.975 4.470 0.000 0.000 0.287 21 S C 0.321 175.019 174.600 0.163 0.000 1.105 21 S CA -0.812 57.498 58.200 0.183 0.000 0.899 21 S CB 1.484 64.869 63.200 0.308 0.000 1.100 21 S HN 0.226 nan 8.310 nan 0.000 0.482 22 D N 1.459 121.954 120.400 0.157 0.000 2.349 22 D HA 0.196 4.836 4.640 0.000 0.000 0.214 22 D C -0.247 176.159 176.300 0.177 0.000 1.063 22 D CA 0.152 54.246 54.000 0.158 0.000 0.847 22 D CB 0.187 41.051 40.800 0.108 0.000 0.933 22 D HN 0.282 nan 8.370 nan 0.000 0.513 23 L N 1.471 122.809 121.223 0.192 0.000 2.296 23 L HA 0.425 4.765 4.340 0.000 0.000 0.286 23 L C -2.580 174.471 176.870 0.302 0.000 1.023 23 L CA -2.028 52.914 54.840 0.169 0.000 0.812 23 L CB 1.420 43.467 42.059 -0.019 0.000 1.223 23 L HN -0.331 nan 8.230 nan 0.000 0.421 24 P HA -0.021 nan 4.420 nan 0.000 0.262 24 P C 0.209 177.675 177.300 0.278 0.000 1.182 24 P CA 0.143 63.422 63.100 0.298 0.000 0.761 24 P CB 0.472 32.342 31.700 0.283 0.000 0.795 25 K N 3.190 123.668 120.400 0.130 0.000 2.077 25 K HA -0.212 4.108 4.320 0.000 0.000 0.213 25 K C 1.445 178.117 176.600 0.121 0.000 1.051 25 K CA 2.401 58.693 56.287 0.007 0.000 0.929 25 K CB -0.522 31.913 32.500 -0.109 0.000 0.715 25 K HN 0.398 nan 8.250 nan 0.000 0.451 26 V N -0.927 119.056 119.914 0.116 0.000 3.241 26 V HA -0.093 4.027 4.120 0.000 0.000 0.269 26 V C 1.688 177.867 176.094 0.140 0.000 1.151 26 V CA 1.238 63.603 62.300 0.109 0.000 1.158 26 V CB -0.423 31.451 31.823 0.085 0.000 0.764 26 V HN 0.222 nan 8.190 nan 0.000 0.508 27 L N -0.775 120.560 121.223 0.185 0.000 2.567 27 L HA 0.263 4.603 4.340 0.000 0.000 0.225 27 L C 1.185 178.126 176.870 0.117 0.000 1.119 27 L CA -0.076 54.844 54.840 0.133 0.000 0.871 27 L CB -0.400 41.717 42.059 0.097 0.000 1.036 27 L HN 0.412 nan 8.230 nan 0.000 0.459 28 H N 1.070 120.166 119.070 0.043 0.000 2.815 28 H HA 0.048 4.604 4.556 0.000 0.000 0.350 28 H C 0.363 175.714 175.328 0.039 0.000 1.080 28 H CA 0.278 56.347 56.048 0.035 0.000 1.433 28 H CB 0.908 30.684 29.762 0.023 0.000 1.432 28 H HN 0.092 nan 8.280 nan 0.000 0.592 29 T N 1.359 115.976 114.554 0.105 0.000 2.909 29 T HA 0.458 4.808 4.350 0.000 0.000 0.289 29 T C 0.095 174.846 174.700 0.085 0.000 1.005 29 T CA -1.020 61.135 62.100 0.092 0.000 1.084 29 T CB 1.261 70.162 68.868 0.055 0.000 0.975 29 T HN 0.387 nan 8.240 nan 0.000 0.509 30 L N 2.382 123.661 121.223 0.094 0.000 2.376 30 L HA 0.560 4.900 4.340 0.000 0.000 0.275 30 L C 0.506 177.433 176.870 0.095 0.000 0.987 30 L CA -0.589 54.258 54.840 0.012 0.000 0.828 30 L CB 1.118 43.060 42.059 -0.195 0.000 1.249 30 L HN 1.205 nan 8.230 nan 0.000 0.409 31 A N 3.442 126.320 122.820 0.098 0.000 2.783 31 A HA -0.070 4.250 4.320 0.000 0.000 0.292 31 A C 1.350 179.009 177.584 0.125 0.000 1.495 31 A CA 1.304 53.439 52.037 0.163 0.000 0.787 31 A CB -2.189 17.020 19.000 0.347 0.000 1.017 31 A HN 2.240 nan 8.150 nan 0.000 0.516 32 G N -1.844 107.007 108.800 0.085 0.000 2.179 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 32 G C 0.078 175.003 174.900 0.042 0.000 0.977 32 G CA 1.446 46.578 45.100 0.052 0.000 0.641 32 G HN 1.676 nan 8.290 nan 0.000 0.533 33 K N 0.623 121.066 120.400 0.072 0.000 2.345 33 K HA 0.732 5.052 4.320 0.000 0.000 0.255 33 K C 0.616 177.272 176.600 0.093 0.000 0.934 33 K CA -0.220 56.064 56.287 -0.006 0.000 0.801 33 K CB 1.412 33.758 32.500 -0.256 0.000 1.137 33 K HN 0.734 nan 8.250 nan 0.000 0.424 34 A N 4.945 127.798 122.820 0.056 0.000 2.584 34 A HA -0.039 4.281 4.320 0.000 0.000 0.239 34 A C 1.375 179.070 177.584 0.184 0.000 1.043 34 A CA 0.318 52.415 52.037 0.100 0.000 0.756 34 A CB -0.007 19.032 19.000 0.066 0.000 0.963 34 A HN 1.046 nan 8.150 nan 0.000 0.511 35 M N 2.727 122.432 119.600 0.175 0.000 2.082 35 M HA -0.185 4.295 4.480 0.000 0.000 0.258 35 M C 2.044 178.432 176.300 0.147 0.000 1.069 35 M CA 2.196 57.592 55.300 0.159 0.000 1.102 35 M CB -0.531 32.110 32.600 0.068 0.000 1.336 35 M HN 0.703 nan 8.290 nan 0.000 0.404 36 V N 0.022 119.998 119.914 0.103 0.000 2.490 36 V HA -0.287 3.833 4.120 0.000 0.000 0.250 36 V C 2.256 178.382 176.094 0.053 0.000 1.061 36 V CA 2.263 64.605 62.300 0.069 0.000 1.064 36 V CB -0.379 31.476 31.823 0.052 0.000 0.670 36 V HN 0.532 nan 8.190 nan 0.000 0.461 37 Q N -0.349 119.481 119.800 0.049 0.000 2.167 37 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 37 Q C 1.881 177.870 176.000 -0.019 0.000 0.970 37 Q CA 2.253 58.054 55.803 -0.003 0.000 0.855 37 Q CB -0.464 28.251 28.738 -0.039 0.000 0.911 37 Q HN 0.854 nan 8.270 nan 0.000 0.438 38 H N -1.520 117.542 119.070 -0.014 0.000 2.353 38 H HA -0.065 4.491 4.556 0.000 0.000 0.300 38 H C 1.805 177.125 175.328 -0.015 0.000 1.090 38 H CA 1.762 57.796 56.048 -0.024 0.000 1.327 38 H CB 0.168 29.898 29.762 -0.054 0.000 1.383 38 H HN 0.093 nan 8.280 nan 0.000 0.508 39 V N 0.348 120.338 119.914 0.126 0.000 2.358 39 V HA -0.205 3.915 4.120 0.000 0.000 0.246 39 V C 2.269 178.382 176.094 0.032 0.000 1.047 39 V CA 1.671 64.012 62.300 0.068 0.000 1.035 39 V CB -0.407 31.453 31.823 0.061 0.000 0.658 39 V HN 0.390 nan 8.190 nan 0.000 0.452 40 I N 0.258 120.836 120.570 0.014 0.000 2.286 40 I HA -0.217 3.953 4.170 0.000 0.000 0.248 40 I C 2.208 178.318 176.117 -0.011 0.000 1.115 40 I CA 1.407 62.699 61.300 -0.014 0.000 1.392 40 I CB -0.425 37.558 38.000 -0.029 0.000 1.065 40 I HN 0.317 nan 8.210 nan 0.000 0.418 41 D N 1.027 121.424 120.400 -0.005 0.000 2.144 41 D HA -0.142 4.498 4.640 0.000 0.000 0.199 41 D C 2.248 178.551 176.300 0.005 0.000 0.984 41 D CA 1.517 55.512 54.000 -0.007 0.000 0.834 41 D CB -0.151 40.639 40.800 -0.018 0.000 0.955 41 D HN 0.361 nan 8.370 nan 0.000 0.465 42 A N 0.979 123.810 122.820 0.018 0.000 1.897 42 A HA 0.060 4.380 4.320 0.000 0.000 0.215 42 A C 2.312 179.897 177.584 0.002 0.000 1.181 42 A CA 1.883 53.930 52.037 0.017 0.000 0.620 42 A CB -0.691 18.325 19.000 0.026 0.000 0.821 42 A HN 0.214 nan 8.150 nan 0.000 0.443 43 A N 0.377 123.195 122.820 -0.003 0.000 1.908 43 A HA -0.198 4.122 4.320 0.000 0.000 0.218 43 A C 1.761 179.331 177.584 -0.023 0.000 1.181 43 A CA 1.778 53.806 52.037 -0.016 0.000 0.627 43 A CB -0.633 18.354 19.000 -0.022 0.000 0.818 43 A HN 0.504 nan 8.150 nan 0.000 0.445 44 N N -0.450 118.236 118.700 -0.022 0.000 2.573 44 N HA -0.056 4.684 4.740 0.000 0.000 0.187 44 N C 0.870 176.369 175.510 -0.019 0.000 1.107 44 N CA 0.857 53.893 53.050 -0.024 0.000 0.918 44 N CB 0.012 38.486 38.487 -0.021 0.000 0.966 44 N HN 0.507 nan 8.380 nan 0.000 0.448 45 E N -0.354 119.838 120.200 -0.014 0.000 2.501 45 E HA 0.253 4.603 4.350 0.000 0.000 0.200 45 E C 0.859 177.451 176.600 -0.013 0.000 1.016 45 E CA -0.017 56.377 56.400 -0.010 0.000 0.921 45 E CB 0.132 29.831 29.700 -0.002 0.000 1.034 45 E HN 0.246 nan 8.360 nan 0.000 0.468 46 L N -1.380 119.831 121.223 -0.020 0.000 2.693 46 L HA 0.345 4.685 4.340 0.000 0.000 0.235 46 L C 1.021 177.874 176.870 -0.028 0.000 1.127 46 L CA 0.172 54.999 54.840 -0.022 0.000 0.914 46 L CB 0.445 42.491 42.059 -0.023 0.000 1.193 46 L HN 0.231 nan 8.230 nan 0.000 0.502 47 G N 1.491 110.271 108.800 -0.032 0.000 2.314 47 G HA2 -0.225 3.735 3.960 0.000 0.000 0.292 47 G HA3 -0.225 3.735 3.960 0.000 0.000 0.292 47 G C 0.274 175.142 174.900 -0.053 0.000 1.059 47 G CA 0.230 45.306 45.100 -0.039 0.000 0.982 47 G HN 0.474 nan 8.290 nan 0.000 0.505 48 A N -0.455 122.328 122.820 -0.062 0.000 2.322 48 A HA 0.909 5.229 4.320 0.000 0.000 0.269 48 A C 1.562 179.068 177.584 -0.130 0.000 1.094 48 A CA 0.664 52.654 52.037 -0.079 0.000 0.807 48 A CB 0.818 19.776 19.000 -0.070 0.000 1.047 48 A HN 1.775 nan 8.150 nan 0.000 0.487 49 A N 0.998 123.713 122.820 -0.174 0.000 1.873 49 A HA 0.169 4.489 4.320 0.000 0.000 0.215 49 A C 0.777 177.995 177.584 -0.611 0.000 1.186 49 A CA 1.582 53.393 52.037 -0.376 0.000 0.616 49 A CB -0.461 18.322 19.000 -0.362 0.000 0.823 49 A HN 0.922 nan 8.150 nan 0.000 0.442 50 H N -3.399 115.605 119.070 -0.110 0.000 2.930 50 H HA 0.586 5.142 4.556 0.000 0.000 0.371 50 H C -1.522 173.592 175.328 -0.356 0.000 1.169 50 H CA -0.848 55.053 56.048 -0.245 0.000 1.157 50 H CB 2.194 31.752 29.762 -0.340 0.000 1.789 50 H HN -0.028 nan 8.280 nan 0.000 0.547 51 V N 3.570 123.343 119.914 -0.235 0.000 2.350 51 V HA 0.172 4.292 4.120 0.000 0.000 0.285 51 V C -0.494 175.420 176.094 -0.300 0.000 1.014 51 V CA -0.744 61.419 62.300 -0.227 0.000 0.831 51 V CB 0.611 32.357 31.823 -0.128 0.000 1.000 51 V HN 0.755 nan 8.190 nan 0.000 0.433 52 H N 4.879 123.924 119.070 -0.042 0.000 2.473 52 H HA 0.518 5.074 4.556 0.000 0.000 0.327 52 H C -0.600 174.643 175.328 -0.141 0.000 1.105 52 H CA -0.650 55.328 56.048 -0.115 0.000 1.280 52 H CB 2.408 32.141 29.762 -0.050 0.000 1.450 52 H HN 0.441 nan 8.280 nan 0.000 0.492 53 L N 4.100 125.244 121.223 -0.133 0.000 2.345 53 L HA 0.254 4.594 4.340 0.000 0.000 0.274 53 L C -1.014 175.814 176.870 -0.071 0.000 0.999 53 L CA -0.614 54.094 54.840 -0.221 0.000 0.849 53 L CB 1.085 42.769 42.059 -0.626 0.000 1.220 53 L HN 0.293 nan 8.230 nan 0.000 0.422 54 V N 6.516 126.445 119.914 0.025 0.000 2.408 54 V HA 0.309 4.429 4.120 0.000 0.000 0.267 54 V C -0.265 175.912 176.094 0.139 0.000 1.047 54 V CA -0.252 62.092 62.300 0.073 0.000 0.937 54 V CB 0.192 32.037 31.823 0.037 0.000 0.999 54 V HN 0.731 nan 8.190 nan 0.000 0.472 55 Y N 3.132 123.470 120.300 0.065 0.000 2.630 55 Y HA 1.016 5.566 4.550 0.000 0.000 0.337 55 Y C 0.500 176.478 175.900 0.130 0.000 1.051 55 Y CA -0.118 58.059 58.100 0.127 0.000 1.121 55 Y CB 2.182 40.806 38.460 0.273 0.000 1.299 55 Y HN 0.624 nan 8.280 nan 0.000 0.498 56 G N 0.153 109.027 108.800 0.123 0.000 3.394 56 G HA2 -0.018 3.942 3.960 0.000 0.000 0.132 56 G HA3 -0.018 3.942 3.960 0.000 0.000 0.132 56 G C -1.246 173.736 174.900 0.136 0.000 1.220 56 G CA -0.428 44.681 45.100 0.016 0.000 1.421 56 G HN 0.923 nan 8.290 nan 0.000 0.711 57 H N 1.420 120.540 119.070 0.083 0.000 3.107 57 H HA 0.398 4.954 4.556 0.000 0.000 0.301 57 H C 1.335 176.737 175.328 0.123 0.000 0.981 57 H CA 1.611 57.710 56.048 0.084 0.000 1.443 57 H CB 0.153 29.949 29.762 0.058 0.000 1.479 57 H HN 1.445 nan 8.280 nan 0.000 0.564 58 G N 3.355 111.947 108.800 -0.346 0.000 2.273 58 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 58 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 58 G C 1.364 176.300 174.900 0.060 0.000 1.047 58 G CA 0.708 45.719 45.100 -0.147 0.000 0.869 58 G HN 1.053 nan 8.290 nan 0.000 0.502 59 G N 0.034 108.934 108.800 0.166 0.000 2.475 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 59 G C 1.350 176.280 174.900 0.051 0.000 1.125 59 G CA 1.535 46.816 45.100 0.301 0.000 0.755 59 G HN 0.590 nan 8.290 nan 0.000 0.565 60 D N 0.644 121.049 120.400 0.008 0.000 2.097 60 D HA -0.095 4.545 4.640 0.000 0.000 0.195 60 D C 2.667 178.935 176.300 -0.054 0.000 0.989 60 D CA 0.761 54.724 54.000 -0.062 0.000 0.827 60 D CB -0.201 40.572 40.800 -0.045 0.000 0.966 60 D HN 0.325 nan 8.370 nan 0.000 0.456 61 L N 0.726 121.944 121.223 -0.008 0.000 2.042 61 L HA -0.166 4.174 4.340 0.000 0.000 0.210 61 L C 2.760 179.652 176.870 0.038 0.000 1.076 61 L CA 0.689 55.535 54.840 0.011 0.000 0.749 61 L CB -0.449 41.628 42.059 0.030 0.000 0.893 61 L HN 0.039 nan 8.230 nan 0.000 0.432 62 L N -0.252 121.024 121.223 0.089 0.000 2.046 62 L HA -0.238 4.102 4.340 0.000 0.000 0.208 62 L C 2.673 179.650 176.870 0.178 0.000 1.077 62 L CA 1.512 56.464 54.840 0.187 0.000 0.747 62 L CB -0.310 41.944 42.059 0.324 0.000 0.896 62 L HN 0.248 nan 8.230 nan 0.000 0.432 63 K N -0.733 119.604 120.400 -0.105 0.000 2.147 63 K HA -0.244 4.076 4.320 0.000 0.000 0.205 63 K C 2.073 178.552 176.600 -0.201 0.000 1.049 63 K CA 1.209 57.230 56.287 -0.443 0.000 0.936 63 K CB -0.030 32.038 32.500 -0.720 0.000 0.722 63 K HN 0.110 nan 8.250 nan 0.000 0.446 64 Q N 0.555 120.290 119.800 -0.108 0.000 2.187 64 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 64 Q C 1.665 177.656 176.000 -0.016 0.000 0.957 64 Q CA 1.465 57.228 55.803 -0.066 0.000 0.857 64 Q CB 0.007 28.713 28.738 -0.053 0.000 0.929 64 Q HN 0.251 nan 8.270 nan 0.000 0.453 65 A N -0.247 122.585 122.820 0.021 0.000 1.975 65 A HA 0.183 4.503 4.320 0.000 0.000 0.215 65 A C 0.495 178.121 177.584 0.070 0.000 1.170 65 A CA 0.362 52.425 52.037 0.043 0.000 0.656 65 A CB -0.019 19.013 19.000 0.054 0.000 0.821 65 A HN 0.312 nan 8.150 nan 0.000 0.449 66 L N 0.335 121.636 121.223 0.131 0.000 2.297 66 L HA 0.376 4.716 4.340 0.000 0.000 0.277 66 L C 1.196 178.171 176.870 0.175 0.000 1.040 66 L CA -0.256 54.688 54.840 0.174 0.000 0.867 66 L CB 1.196 43.419 42.059 0.274 0.000 1.244 66 L HN 0.235 nan 8.230 nan 0.000 0.433 67 K N 1.557 122.013 120.400 0.093 0.000 2.458 67 K HA 0.075 4.395 4.320 0.000 0.000 0.194 67 K C 0.215 176.867 176.600 0.086 0.000 1.024 67 K CA 0.086 56.413 56.287 0.066 0.000 1.108 67 K CB -0.819 31.698 32.500 0.027 0.000 0.846 67 K HN 0.608 nan 8.250 nan 0.000 0.518 68 D N 0.522 120.991 120.400 0.115 0.000 2.488 68 D HA 0.087 4.727 4.640 0.000 0.000 0.238 68 D C 0.634 177.012 176.300 0.129 0.000 1.138 68 D CA 0.623 54.678 54.000 0.093 0.000 0.873 68 D CB 1.371 42.210 40.800 0.064 0.000 1.183 68 D HN 0.439 nan 8.370 nan 0.000 0.458 69 D N 0.992 121.442 120.400 0.084 0.000 2.392 69 D HA -0.072 4.568 4.640 0.000 0.000 0.206 69 D C 1.206 177.555 176.300 0.081 0.000 1.046 69 D CA 0.181 54.234 54.000 0.089 0.000 0.865 69 D CB 0.151 40.984 40.800 0.055 0.000 0.969 69 D HN 0.307 nan 8.370 nan 0.000 0.509 70 N N -0.354 118.375 118.700 0.050 0.000 2.521 70 N HA 0.031 4.771 4.740 0.000 0.000 0.188 70 N C -0.302 175.212 175.510 0.007 0.000 1.146 70 N CA 0.183 53.249 53.050 0.028 0.000 0.893 70 N CB -0.038 38.449 38.487 -0.000 0.000 0.975 70 N HN 0.158 nan 8.380 nan 0.000 0.451 71 L N 0.921 122.151 121.223 0.012 0.000 2.349 71 L HA 0.175 4.515 4.340 0.000 0.000 0.275 71 L C 0.406 177.250 176.870 -0.045 0.000 1.115 71 L CA -0.358 54.420 54.840 -0.104 0.000 0.820 71 L CB 0.766 42.656 42.059 -0.282 0.000 1.135 71 L HN 0.240 nan 8.230 nan 0.000 0.445 72 N N 3.110 121.741 118.700 -0.114 0.000 2.527 72 N HA 0.135 4.875 4.740 0.000 0.000 0.236 72 N C -1.213 174.253 175.510 -0.073 0.000 0.999 72 N CA -0.727 52.308 53.050 -0.026 0.000 0.935 72 N CB 0.545 39.014 38.487 -0.030 0.000 1.132 72 N HN 0.388 nan 8.380 nan 0.000 0.511 73 W N 3.702 124.989 121.300 -0.022 0.000 2.446 73 W HA 0.204 4.864 4.660 0.000 0.000 0.316 73 W C -0.141 176.474 176.519 0.161 0.000 1.376 73 W CA -0.385 56.999 57.345 0.064 0.000 1.300 73 W CB 0.454 29.881 29.460 -0.056 0.000 1.351 73 W HN 0.076 nan 8.180 nan 0.000 0.530 74 V N 6.410 126.513 119.914 0.316 0.000 2.409 74 V HA 0.247 4.367 4.120 0.000 0.000 0.291 74 V C -0.279 175.834 176.094 0.031 0.000 1.020 74 V CA -1.221 61.157 62.300 0.131 0.000 0.848 74 V CB 1.125 32.904 31.823 -0.073 0.000 0.990 74 V HN 0.290 nan 8.190 nan 0.000 0.430 75 L N 4.599 125.757 121.223 -0.107 0.000 2.331 75 L HA 0.435 4.775 4.340 0.000 0.000 0.278 75 L C 0.075 176.781 176.870 -0.274 0.000 1.106 75 L CA 0.627 55.172 54.840 -0.491 0.000 0.824 75 L CB 0.998 42.848 42.059 -0.348 0.000 1.142 75 L HN 0.824 nan 8.230 nan 0.000 0.443 76 Q N 4.323 123.951 119.800 -0.286 0.000 2.523 76 Q HA 0.408 4.748 4.340 0.000 0.000 0.251 76 Q C 0.386 176.345 176.000 -0.069 0.000 1.033 76 Q CA 0.031 55.770 55.803 -0.108 0.000 0.746 76 Q CB 1.423 30.137 28.738 -0.040 0.000 1.189 76 Q HN 0.985 nan 8.270 nan 0.000 0.508 77 A N 3.865 126.659 122.820 -0.042 0.000 1.933 77 A HA -0.106 4.214 4.320 0.000 0.000 0.218 77 A C 0.274 177.874 177.584 0.027 0.000 1.175 77 A CA 1.167 53.194 52.037 -0.017 0.000 0.628 77 A CB 0.133 19.129 19.000 -0.006 0.000 0.814 77 A HN 0.713 nan 8.150 nan 0.000 0.444 78 E N -0.364 119.878 120.200 0.069 0.000 2.199 78 E HA 0.424 4.774 4.350 0.000 0.000 0.265 78 E C -1.346 175.288 176.600 0.057 0.000 0.882 78 E CA -0.510 55.916 56.400 0.043 0.000 0.759 78 E CB 1.281 30.981 29.700 -0.000 0.000 1.148 78 E HN 0.250 nan 8.360 nan 0.000 0.412 79 Q N 2.467 122.288 119.800 0.034 0.000 2.553 79 Q HA 0.193 4.533 4.340 0.000 0.000 0.221 79 Q C -0.009 175.990 176.000 -0.003 0.000 1.219 79 Q CA 0.222 56.054 55.803 0.050 0.000 0.955 79 Q CB 0.190 28.953 28.738 0.042 0.000 1.399 79 Q HN 0.513 nan 8.270 nan 0.000 0.551 80 L N 0.495 121.673 121.223 -0.076 0.000 2.791 80 L HA 0.499 4.839 4.340 0.000 0.000 0.239 80 L C 0.592 177.529 176.870 0.112 0.000 1.203 80 L CA -0.450 54.335 54.840 -0.090 0.000 1.002 80 L CB -0.242 41.603 42.059 -0.356 0.000 1.295 80 L HN 0.643 nan 8.230 nan 0.000 0.504 81 G N -0.456 108.434 108.800 0.150 0.000 2.428 81 G HA2 -0.149 3.811 3.960 0.000 0.000 0.681 81 G HA3 -0.149 3.811 3.960 0.000 0.000 0.681 81 G C 0.451 175.478 174.900 0.211 0.000 1.340 81 G CA -0.245 44.978 45.100 0.205 0.000 0.915 81 G HN 0.100 nan 8.290 nan 0.000 0.645 82 T N -1.388 113.267 114.554 0.168 0.000 2.759 82 T HA 0.023 4.373 4.350 0.000 0.000 0.269 82 T C 2.559 177.379 174.700 0.200 0.000 1.042 82 T CA 2.317 64.492 62.100 0.124 0.000 1.140 82 T CB -0.457 68.464 68.868 0.088 0.000 0.864 82 T HN 1.802 nan 8.240 nan 0.000 0.455 83 G N 0.811 109.769 108.800 0.265 0.000 2.404 83 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 83 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 83 G C 1.535 176.559 174.900 0.208 0.000 1.174 83 G CA 0.818 46.076 45.100 0.264 0.000 0.780 83 G HN 0.691 nan 8.290 nan 0.000 0.537 84 H N 1.251 120.395 119.070 0.124 0.000 2.423 84 H HA 0.068 4.624 4.556 0.000 0.000 0.297 84 H C 2.647 177.977 175.328 0.003 0.000 1.075 84 H CA 1.352 57.395 56.048 -0.009 0.000 1.342 84 H CB -0.071 29.688 29.762 -0.006 0.000 1.395 84 H HN 0.295 nan 8.280 nan 0.000 0.530 85 A N 1.420 124.283 122.820 0.073 0.000 1.902 85 A HA -0.136 4.184 4.320 0.000 0.000 0.217 85 A C 2.561 180.135 177.584 -0.017 0.000 1.181 85 A CA 1.461 53.501 52.037 0.004 0.000 0.623 85 A CB -0.481 18.558 19.000 0.066 0.000 0.818 85 A HN 0.338 nan 8.150 nan 0.000 0.443 86 M N -0.474 119.168 119.600 0.070 0.000 2.159 86 M HA -0.176 4.304 4.480 0.000 0.000 0.263 86 M C 2.190 178.491 176.300 0.002 0.000 1.063 86 M CA 1.369 56.749 55.300 0.133 0.000 1.110 86 M CB -1.342 31.407 32.600 0.248 0.000 1.374 86 M HN 0.541 nan 8.290 nan 0.000 0.411 87 Q N -0.112 119.643 119.800 -0.076 0.000 2.234 87 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 87 Q C 1.972 177.825 176.000 -0.245 0.000 0.980 87 Q CA 1.059 56.762 55.803 -0.168 0.000 0.869 87 Q CB -0.078 28.531 28.738 -0.215 0.000 0.912 87 Q HN 0.514 nan 8.270 nan 0.000 0.436 88 Q N -0.629 119.019 119.800 -0.254 0.000 2.230 88 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 88 Q C 1.629 177.546 176.000 -0.139 0.000 0.963 88 Q CA 1.299 56.980 55.803 -0.204 0.000 0.866 88 Q CB -0.056 28.568 28.738 -0.189 0.000 0.931 88 Q HN 0.378 nan 8.270 nan 0.000 0.452 89 A N 0.373 123.068 122.820 -0.209 0.000 2.095 89 A HA 0.322 4.642 4.320 0.000 0.000 0.212 89 A C 2.250 179.327 177.584 -0.845 0.000 1.162 89 A CA 0.874 52.734 52.037 -0.295 0.000 0.753 89 A CB -0.281 18.637 19.000 -0.136 0.000 0.840 89 A HN 0.262 nan 8.150 nan 0.000 0.468 90 A N 1.252 123.431 122.820 -1.069 0.000 1.940 90 A HA -0.159 4.161 4.320 0.000 0.000 0.221 90 A C 0.058 177.164 177.584 -0.797 0.000 1.190 90 A CA 2.258 53.498 52.037 -1.329 0.000 0.647 90 A CB -1.820 16.878 19.000 -0.503 0.000 0.821 90 A HN 0.429 nan 8.150 nan 0.000 0.457 91 P HA -0.122 nan 4.420 nan 0.000 0.222 91 P C 0.512 177.452 177.300 -0.600 0.000 1.142 91 P CA 0.980 63.763 63.100 -0.527 0.000 0.788 91 P CB -0.154 31.175 31.700 -0.617 0.000 0.767 92 F N -3.241 116.471 119.950 -0.396 0.000 2.695 92 F HA 0.229 4.756 4.527 0.000 0.000 0.303 92 F C 0.958 176.800 175.800 0.071 0.000 1.091 92 F CA -0.440 57.436 58.000 -0.207 0.000 1.300 92 F CB -0.550 38.235 39.000 -0.358 0.000 1.071 92 F HN -0.205 nan 8.300 nan 0.000 0.578 93 F N 1.318 121.319 119.950 0.086 0.000 2.467 93 F HA 0.462 4.989 4.527 0.000 0.000 0.362 93 F C 0.817 176.654 175.800 0.062 0.000 1.090 93 F CA -1.254 56.801 58.000 0.093 0.000 1.202 93 F CB 0.477 39.504 39.000 0.046 0.000 1.113 93 F HN -0.139 nan 8.300 nan 0.000 0.541 94 A N 2.881 125.871 122.820 0.284 0.000 2.327 94 A HA 0.166 4.486 4.320 0.000 0.000 0.283 94 A C 0.617 178.267 177.584 0.110 0.000 1.127 94 A CA -0.672 51.463 52.037 0.162 0.000 0.810 94 A CB 0.450 19.541 19.000 0.151 0.000 1.066 94 A HN 0.785 nan 8.150 nan 0.000 0.492 95 D N 0.732 121.171 120.400 0.065 0.000 2.218 95 D HA -0.112 4.528 4.640 0.000 0.000 0.204 95 D C 0.770 177.078 176.300 0.013 0.000 0.976 95 D CA 2.095 56.111 54.000 0.026 0.000 0.853 95 D CB 0.015 40.819 40.800 0.007 0.000 0.939 95 D HN 0.802 nan 8.370 nan 0.000 0.481 96 D N -0.727 119.688 120.400 0.026 0.000 2.368 96 D HA 0.016 4.656 4.640 0.000 0.000 0.218 96 D C 0.037 176.347 176.300 0.017 0.000 1.112 96 D CA -0.307 53.703 54.000 0.015 0.000 0.834 96 D CB -0.326 40.485 40.800 0.017 0.000 0.953 96 D HN 0.335 nan 8.370 nan 0.000 0.505 97 E N -0.252 119.964 120.200 0.025 0.000 2.277 97 E HA 0.371 4.721 4.350 0.000 0.000 0.266 97 E C -1.015 175.578 176.600 -0.012 0.000 0.901 97 E CA -1.002 55.408 56.400 0.018 0.000 0.782 97 E CB 1.261 30.991 29.700 0.049 0.000 1.228 97 E HN -0.237 nan 8.360 nan 0.000 0.424 98 D N 1.435 121.821 120.400 -0.022 0.000 2.341 98 D HA 0.244 4.884 4.640 0.000 0.000 0.245 98 D C -0.351 175.900 176.300 -0.081 0.000 1.106 98 D CA -0.058 53.915 54.000 -0.044 0.000 0.905 98 D CB 0.869 41.651 40.800 -0.029 0.000 1.202 98 D HN 0.319 nan 8.370 nan 0.000 0.426 99 I N 2.968 123.453 120.570 -0.142 0.000 2.382 99 I HA 0.183 4.353 4.170 0.000 0.000 0.286 99 I C -0.271 175.756 176.117 -0.150 0.000 1.002 99 I CA -0.789 60.363 61.300 -0.248 0.000 1.135 99 I CB 1.134 38.778 38.000 -0.594 0.000 1.288 99 I HN 0.155 nan 8.210 nan 0.000 0.448 100 L N 7.863 129.028 121.223 -0.096 0.000 2.264 100 L HA 0.536 4.876 4.340 0.000 0.000 0.289 100 L C -0.337 176.515 176.870 -0.031 0.000 1.044 100 L CA -0.053 54.755 54.840 -0.053 0.000 0.807 100 L CB 1.151 43.187 42.059 -0.037 0.000 1.192 100 L HN 0.639 nan 8.230 nan 0.000 0.425 101 M N 6.270 125.859 119.600 -0.018 0.000 2.180 101 M HA 0.526 5.006 4.480 0.000 0.000 0.350 101 M C -1.762 174.536 176.300 -0.004 0.000 1.125 101 M CA -0.405 54.914 55.300 0.032 0.000 1.031 101 M CB 0.823 33.467 32.600 0.074 0.000 1.623 101 M HN 0.605 nan 8.290 nan 0.000 0.451 102 L N 4.841 126.101 121.223 0.062 0.000 2.341 102 L HA 0.548 4.888 4.340 0.000 0.000 0.267 102 L C -1.321 175.716 176.870 0.279 0.000 1.009 102 L CA -0.904 53.968 54.840 0.053 0.000 0.819 102 L CB 2.133 44.219 42.059 0.045 0.000 1.323 102 L HN 0.666 nan 8.230 nan 0.000 0.425 103 Y N -0.375 119.939 120.300 0.024 0.000 2.342 103 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 103 Y C 1.269 177.180 175.900 0.019 0.000 1.067 103 Y CA -0.953 57.163 58.100 0.025 0.000 1.128 103 Y CB 2.121 40.597 38.460 0.026 0.000 1.200 103 Y HN 0.814 nan 8.280 nan 0.000 0.464 104 G N 0.878 109.773 108.800 0.158 0.000 2.559 104 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 104 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 104 G C 0.589 175.536 174.900 0.078 0.000 1.126 104 G CA 0.635 45.790 45.100 0.091 0.000 0.778 104 G HN 0.769 nan 8.290 nan 0.000 0.543 105 D N -0.096 120.356 120.400 0.086 0.000 2.463 105 D HA 0.103 4.743 4.640 0.000 0.000 0.224 105 D C 0.125 176.468 176.300 0.072 0.000 1.174 105 D CA -0.328 53.702 54.000 0.051 0.000 0.829 105 D CB 0.267 41.069 40.800 0.003 0.000 0.993 105 D HN 0.062 nan 8.370 nan 0.000 0.497 106 V N 2.574 122.545 119.914 0.095 0.000 2.320 106 V HA 0.175 4.295 4.120 0.000 0.000 0.257 106 V C -1.389 174.715 176.094 0.016 0.000 0.996 106 V CA -1.101 61.239 62.300 0.066 0.000 0.928 106 V CB 1.429 33.305 31.823 0.089 0.000 1.169 106 V HN 0.003 nan 8.190 nan 0.000 0.475 107 P HA -0.116 nan 4.420 nan 0.000 0.216 107 P C 1.228 178.447 177.300 -0.135 0.000 1.153 107 P CA 1.239 64.276 63.100 -0.104 0.000 0.848 107 P CB 0.534 32.079 31.700 -0.259 0.000 0.787 108 L N -0.977 120.153 121.223 -0.155 0.000 2.627 108 L HA 0.118 4.458 4.340 0.000 0.000 0.233 108 L C 1.311 178.176 176.870 -0.008 0.000 1.144 108 L CA -0.786 53.992 54.840 -0.104 0.000 0.892 108 L CB -0.733 41.264 42.059 -0.102 0.000 1.039 108 L HN -0.050 nan 8.230 nan 0.000 0.442 109 I N 1.206 121.773 120.570 -0.004 0.000 2.821 109 I HA -0.107 4.063 4.170 0.000 0.000 0.294 109 I C 1.020 177.151 176.117 0.023 0.000 1.210 109 I CA 0.097 61.401 61.300 0.006 0.000 1.430 109 I CB 0.537 38.535 38.000 -0.002 0.000 1.356 109 I HN 0.167 nan 8.210 nan 0.000 0.563 110 S N 5.747 121.462 115.700 0.024 0.000 2.610 110 S HA 0.303 4.773 4.470 0.000 0.000 0.273 110 S C 1.131 175.742 174.600 0.019 0.000 1.274 110 S CA -0.606 57.612 58.200 0.031 0.000 1.023 110 S CB 1.567 64.788 63.200 0.034 0.000 0.962 110 S HN 0.525 nan 8.310 nan 0.000 0.523 111 V N 2.347 122.274 119.914 0.021 0.000 2.332 111 V HA -0.169 3.951 4.120 0.000 0.000 0.248 111 V C 2.744 178.841 176.094 0.006 0.000 1.055 111 V CA 2.242 64.549 62.300 0.011 0.000 1.038 111 V CB -1.050 30.780 31.823 0.012 0.000 0.651 111 V HN 0.958 nan 8.190 nan 0.000 0.450 112 E N -0.052 120.154 120.200 0.010 0.000 2.038 112 E HA -0.245 4.105 4.350 0.000 0.000 0.195 112 E C 2.138 178.738 176.600 0.001 0.000 1.000 112 E CA 2.076 58.480 56.400 0.006 0.000 0.803 112 E CB -1.297 28.409 29.700 0.011 0.000 0.750 112 E HN 0.544 nan 8.360 nan 0.000 0.448 113 T N 2.342 116.897 114.554 0.002 0.000 2.759 113 T HA -0.078 4.272 4.350 0.000 0.000 0.269 113 T C 2.133 176.824 174.700 -0.015 0.000 1.042 113 T CA 1.132 63.229 62.100 -0.005 0.000 1.140 113 T CB -0.267 68.599 68.868 -0.004 0.000 0.864 113 T HN 0.091 nan 8.240 nan 0.000 0.455 114 L N 0.685 121.900 121.223 -0.014 0.000 2.056 114 L HA -0.113 4.227 4.340 0.000 0.000 0.207 114 L C 3.022 179.881 176.870 -0.019 0.000 1.078 114 L CA 1.010 55.838 54.840 -0.020 0.000 0.749 114 L CB -0.572 41.477 42.059 -0.016 0.000 0.901 114 L HN 0.189 nan 8.230 nan 0.000 0.433 115 Q N 0.245 120.037 119.800 -0.013 0.000 2.084 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 115 Q C 2.324 178.315 176.000 -0.015 0.000 0.978 115 Q CA 1.573 57.368 55.803 -0.013 0.000 0.844 115 Q CB -0.297 28.436 28.738 -0.008 0.000 0.898 115 Q HN 0.505 nan 8.270 nan 0.000 0.426 116 R N 0.147 120.638 120.500 -0.015 0.000 2.075 116 R HA -0.115 4.225 4.340 0.000 0.000 0.232 116 R C 2.362 178.646 176.300 -0.026 0.000 1.126 116 R CA 0.879 56.968 56.100 -0.017 0.000 0.963 116 R CB -0.438 29.852 30.300 -0.015 0.000 0.858 116 R HN 0.130 nan 8.270 nan 0.000 0.435 117 L N 1.374 122.578 121.223 -0.032 0.000 2.012 117 L HA -0.189 4.151 4.340 0.000 0.000 0.210 117 L C 2.365 179.216 176.870 -0.032 0.000 1.073 117 L CA 1.805 56.620 54.840 -0.042 0.000 0.748 117 L CB -0.517 41.514 42.059 -0.046 0.000 0.891 117 L HN 0.026 nan 8.230 nan 0.000 0.431 118 R N -0.666 119.818 120.500 -0.026 0.000 2.105 118 R HA -0.186 4.154 4.340 0.000 0.000 0.239 118 R C 1.675 177.965 176.300 -0.016 0.000 1.135 118 R CA 1.903 57.990 56.100 -0.020 0.000 0.967 118 R CB -0.337 29.951 30.300 -0.019 0.000 0.861 118 R HN 0.459 nan 8.270 nan 0.000 0.442 119 D N -0.178 120.212 120.400 -0.016 0.000 2.269 119 D HA -0.052 4.588 4.640 0.000 0.000 0.208 119 D C 1.261 177.553 176.300 -0.013 0.000 0.963 119 D CA 1.118 55.111 54.000 -0.012 0.000 0.864 119 D CB 0.130 40.924 40.800 -0.011 0.000 0.936 119 D HN 0.384 nan 8.370 nan 0.000 0.505 120 A N 0.261 123.069 122.820 -0.020 0.000 2.218 120 A HA -0.033 4.287 4.320 0.000 0.000 0.209 120 A C 1.232 178.807 177.584 -0.015 0.000 1.168 120 A CA -0.097 51.926 52.037 -0.023 0.000 0.804 120 A CB -0.198 18.777 19.000 -0.042 0.000 0.834 120 A HN -0.046 nan 8.150 nan 0.000 0.482 121 K N 2.345 122.739 120.400 -0.009 0.000 2.402 121 K HA 0.152 4.472 4.320 0.000 0.000 0.285 121 K C -2.422 174.188 176.600 0.015 0.000 1.054 121 K CA -1.457 54.834 56.287 0.006 0.000 1.001 121 K CB 0.534 33.040 32.500 0.010 0.000 0.946 121 K HN 0.181 nan 8.250 nan 0.000 0.473 122 P HA 0.007 nan 4.420 nan 0.000 0.274 122 P C -0.711 176.614 177.300 0.042 0.000 1.231 122 P CA -0.436 62.682 63.100 0.030 0.000 0.790 122 P CB 0.790 32.510 31.700 0.033 0.000 0.951 123 Q N 0.976 120.796 119.800 0.034 0.000 2.286 123 Q HA 0.087 4.427 4.340 0.000 0.000 0.290 123 Q C 1.481 177.512 176.000 0.053 0.000 1.049 123 Q CA 1.701 57.524 55.803 0.034 0.000 0.923 123 Q CB -0.271 28.482 28.738 0.024 0.000 1.183 123 Q HN 0.890 nan 8.270 nan 0.000 0.383 124 G N 2.840 111.673 108.800 0.055 0.000 2.200 124 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 124 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 124 G C 0.440 175.443 174.900 0.171 0.000 0.993 124 G CA 0.688 45.836 45.100 0.081 0.000 0.701 124 G HN 0.862 nan 8.290 nan 0.000 0.524 125 G N -1.250 107.647 108.800 0.161 0.000 3.119 125 G HA2 0.757 4.717 3.960 0.000 0.000 0.206 125 G HA3 0.757 4.717 3.960 0.000 0.000 0.206 125 G C -0.557 174.472 174.900 0.214 0.000 1.313 125 G CA -0.914 44.303 45.100 0.194 0.000 1.010 125 G HN 0.614 nan 8.290 nan 0.000 0.578 126 I N 0.206 120.849 120.570 0.121 0.000 2.545 126 I HA 0.465 4.635 4.170 0.000 0.000 0.292 126 I C 0.237 176.368 176.117 0.023 0.000 1.040 126 I CA -0.891 60.459 61.300 0.084 0.000 1.068 126 I CB 2.409 40.411 38.000 0.003 0.000 1.251 126 I HN 0.552 nan 8.210 nan 0.000 0.424 127 G N 5.940 114.748 108.800 0.013 0.000 2.319 127 G HA2 0.562 4.522 3.960 0.000 0.000 0.308 127 G HA3 0.562 4.522 3.960 0.000 0.000 0.308 127 G C -1.269 173.605 174.900 -0.044 0.000 1.117 127 G CA -0.259 44.828 45.100 -0.022 0.000 0.903 127 G HN 0.379 nan 8.290 nan 0.000 0.436 128 L N 3.510 124.691 121.223 -0.069 0.000 2.349 128 L HA 0.587 4.927 4.340 0.000 0.000 0.278 128 L C -0.766 176.037 176.870 -0.111 0.000 0.996 128 L CA -1.096 53.694 54.840 -0.084 0.000 0.825 128 L CB 1.864 43.874 42.059 -0.082 0.000 1.243 128 L HN 0.370 nan 8.230 nan 0.000 0.412 129 L N 5.520 126.679 121.223 -0.107 0.000 2.325 129 L HA 0.592 4.932 4.340 0.000 0.000 0.284 129 L C 0.192 177.007 176.870 -0.091 0.000 1.089 129 L CA 0.624 55.398 54.840 -0.109 0.000 0.836 129 L CB 0.576 42.578 42.059 -0.094 0.000 1.184 129 L HN 0.896 nan 8.230 nan 0.000 0.444 130 T N 2.325 116.835 114.554 -0.074 0.000 2.907 130 T HA 0.840 5.190 4.350 0.000 0.000 0.290 130 T C -0.831 173.942 174.700 0.122 0.000 1.066 130 T CA -0.664 61.433 62.100 -0.006 0.000 1.012 130 T CB 1.760 70.632 68.868 0.008 0.000 1.184 130 T HN 0.536 nan 8.240 nan 0.000 0.522 131 V N -0.131 119.807 119.914 0.041 0.000 3.264 131 V HA 0.671 4.791 4.120 0.000 0.000 0.294 131 V C -1.705 174.341 176.094 -0.080 0.000 1.429 131 V CA -1.063 61.239 62.300 0.004 0.000 1.053 131 V CB 2.332 34.127 31.823 -0.046 0.000 1.128 131 V HN 1.243 nan 8.190 nan 0.000 0.452 132 K N 3.649 123.984 120.400 -0.109 0.000 2.185 132 K HA 0.731 5.051 4.320 0.000 0.000 0.269 132 K C -1.607 174.929 176.600 -0.105 0.000 0.987 132 K CA -0.591 55.633 56.287 -0.104 0.000 0.865 132 K CB 1.300 33.737 32.500 -0.105 0.000 1.090 132 K HN 0.659 nan 8.250 nan 0.000 0.450 133 L N 3.029 124.192 121.223 -0.100 0.000 2.354 133 L HA 0.251 4.591 4.340 0.000 0.000 0.264 133 L C 0.565 177.408 176.870 -0.045 0.000 1.008 133 L CA -0.896 53.892 54.840 -0.086 0.000 0.819 133 L CB 1.932 43.914 42.059 -0.128 0.000 1.339 133 L HN 0.741 nan 8.230 nan 0.000 0.420 134 D N 0.244 120.627 120.400 -0.027 0.000 2.178 134 D HA -0.098 4.542 4.640 0.000 0.000 0.202 134 D C 0.090 176.393 176.300 0.006 0.000 0.974 134 D CA 1.571 55.565 54.000 -0.010 0.000 0.841 134 D CB 0.337 41.134 40.800 -0.006 0.000 0.953 134 D HN 0.423 nan 8.370 nan 0.000 0.478 135 D N -0.457 119.953 120.400 0.016 0.000 2.420 135 D HA 0.137 4.777 4.640 0.000 0.000 0.255 135 D C -2.035 174.312 176.300 0.078 0.000 1.185 135 D CA -1.816 52.209 54.000 0.042 0.000 0.904 135 D CB 1.769 42.594 40.800 0.041 0.000 1.102 135 D HN -0.082 nan 8.370 nan 0.000 0.534 136 P HA 0.067 nan 4.420 nan 0.000 0.255 136 P C -0.014 177.413 177.300 0.211 0.000 1.248 136 P CA -0.167 63.025 63.100 0.154 0.000 0.807 136 P CB 0.051 31.803 31.700 0.087 0.000 1.150 137 T N 1.077 115.681 114.554 0.083 0.000 2.819 137 T HA 0.214 4.564 4.350 0.000 0.000 0.282 137 T C 1.538 176.024 174.700 -0.357 0.000 1.013 137 T CA 1.831 63.843 62.100 -0.146 0.000 1.159 137 T CB -0.344 68.447 68.868 -0.128 0.000 1.007 137 T HN 0.416 nan 8.240 nan 0.000 0.514 138 G N 2.664 110.961 108.800 -0.839 0.000 2.253 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 138 G C 0.001 174.699 174.900 -0.337 0.000 0.998 138 G CA -0.179 44.557 45.100 -0.606 0.000 0.621 138 G HN 0.704 nan 8.290 nan 0.000 0.524 139 Y N 1.067 121.308 120.300 -0.099 0.000 2.335 139 Y HA 0.528 5.078 4.550 0.000 0.000 0.323 139 Y C 1.416 177.320 175.900 0.007 0.000 1.224 139 Y CA -0.034 58.047 58.100 -0.031 0.000 1.241 139 Y CB 1.194 39.639 38.460 -0.025 0.000 1.235 139 Y HN 0.278 nan 8.280 nan 0.000 0.492 140 G N 1.941 110.843 108.800 0.171 0.000 2.441 140 G HA2 0.355 4.315 3.960 0.000 0.000 0.243 140 G HA3 0.355 4.315 3.960 0.000 0.000 0.243 140 G C -0.593 174.351 174.900 0.074 0.000 1.281 140 G CA -0.557 44.585 45.100 0.070 0.000 0.854 140 G HN 0.428 nan 8.290 nan 0.000 0.560 141 R N 0.447 120.971 120.500 0.040 0.000 2.368 141 R HA 0.365 4.705 4.340 0.000 0.000 0.302 141 R C 0.240 176.534 176.300 -0.010 0.000 1.002 141 R CA -0.900 55.213 56.100 0.022 0.000 0.929 141 R CB 1.070 31.383 30.300 0.021 0.000 1.073 141 R HN 0.287 nan 8.270 nan 0.000 0.464 142 I N 3.051 123.610 120.570 -0.019 0.000 2.352 142 I HA 0.161 4.331 4.170 0.000 0.000 0.290 142 I C 0.611 176.699 176.117 -0.048 0.000 1.036 142 I CA -0.190 61.087 61.300 -0.038 0.000 1.336 142 I CB 0.561 38.541 38.000 -0.033 0.000 1.407 142 I HN 0.626 nan 8.210 nan 0.000 0.497 143 T N 5.332 119.843 114.554 -0.072 0.000 2.902 143 T HA 0.754 5.104 4.350 0.000 0.000 0.283 143 T C 0.016 174.645 174.700 -0.119 0.000 1.009 143 T CA -0.892 61.158 62.100 -0.084 0.000 1.051 143 T CB 2.129 70.943 68.868 -0.091 0.000 0.999 143 T HN 0.562 nan 8.240 nan 0.000 0.474 144 R N 0.645 121.083 120.500 -0.103 0.000 2.771 144 R HA 0.631 4.971 4.340 0.000 0.000 0.274 144 R C -1.233 175.010 176.300 -0.096 0.000 0.987 144 R CA -0.861 55.171 56.100 -0.113 0.000 0.908 144 R CB 2.383 32.642 30.300 -0.067 0.000 1.213 144 R HN 0.831 nan 8.270 nan 0.000 0.468 145 E N 1.420 121.563 120.200 -0.095 0.000 2.274 145 E HA 0.190 4.540 4.350 0.000 0.000 0.269 145 E C -1.062 175.533 176.600 -0.009 0.000 0.891 145 E CA -0.503 55.871 56.400 -0.044 0.000 0.784 145 E CB 0.745 30.423 29.700 -0.037 0.000 1.225 145 E HN 0.587 nan 8.360 nan 0.000 0.412 146 N N 3.115 121.816 118.700 0.002 0.000 2.754 146 N HA -0.219 4.521 4.740 0.000 0.000 0.248 146 N C 0.632 176.147 175.510 0.009 0.000 1.093 146 N CA 1.415 54.473 53.050 0.013 0.000 0.699 146 N CB -1.460 37.045 38.487 0.030 0.000 1.016 146 N HN 0.993 nan 8.380 nan 0.000 0.552 147 G N -2.466 106.332 108.800 -0.004 0.000 2.220 147 G HA2 -0.306 3.654 3.960 0.000 0.000 0.269 147 G HA3 -0.306 3.654 3.960 0.000 0.000 0.269 147 G C 0.285 175.180 174.900 -0.008 0.000 0.977 147 G CA 1.784 46.882 45.100 -0.004 0.000 0.634 147 G HN 1.078 nan 8.290 nan 0.000 0.539 148 K N 0.602 120.995 120.400 -0.010 0.000 2.174 148 K HA 0.793 5.113 4.320 0.000 0.000 0.275 148 K C 0.461 177.007 176.600 -0.091 0.000 1.015 148 K CA 0.039 56.318 56.287 -0.014 0.000 0.933 148 K CB 1.525 34.055 32.500 0.050 0.000 1.025 148 K HN 0.961 nan 8.250 nan 0.000 0.463 149 V N 3.039 122.896 119.914 -0.095 0.000 2.521 149 V HA 0.099 4.219 4.120 0.000 0.000 0.286 149 V C 1.701 177.593 176.094 -0.336 0.000 1.034 149 V CA 0.922 63.128 62.300 -0.157 0.000 1.045 149 V CB 0.709 32.471 31.823 -0.102 0.000 0.974 149 V HN 1.111 nan 8.190 nan 0.000 0.480 150 T N 1.098 115.380 114.554 -0.454 0.000 3.000 150 T HA 0.509 4.859 4.350 0.000 0.000 0.248 150 T C 0.677 175.131 174.700 -0.410 0.000 1.034 150 T CA 0.481 62.080 62.100 -0.835 0.000 1.060 150 T CB 0.744 69.132 68.868 -0.801 0.000 0.983 150 T HN 1.069 nan 8.240 nan 0.000 0.482 151 G N 0.395 109.056 108.800 -0.232 0.000 2.341 151 G HA2 0.541 4.501 3.960 0.000 0.000 0.299 151 G HA3 0.541 4.501 3.960 0.000 0.000 0.299 151 G C -2.238 172.608 174.900 -0.089 0.000 1.274 151 G CA -0.994 44.028 45.100 -0.130 0.000 0.853 151 G HN 0.330 nan 8.290 nan 0.000 0.493 152 I N 0.306 120.844 120.570 -0.053 0.000 2.498 152 I HA 0.490 4.660 4.170 0.000 0.000 0.290 152 I C -0.647 175.458 176.117 -0.022 0.000 1.032 152 I CA -1.080 60.197 61.300 -0.037 0.000 1.073 152 I CB 2.373 40.354 38.000 -0.032 0.000 1.251 152 I HN 0.216 nan 8.210 nan 0.000 0.426 153 V N 5.413 125.315 119.914 -0.021 0.000 2.334 153 V HA 0.292 4.412 4.120 0.000 0.000 0.281 153 V C 0.181 176.258 176.094 -0.028 0.000 1.016 153 V CA -0.866 61.427 62.300 -0.012 0.000 0.832 153 V CB 1.255 33.074 31.823 -0.008 0.000 0.999 153 V HN 0.589 nan 8.190 nan 0.000 0.439 154 E N 1.888 122.039 120.200 -0.081 0.000 2.436 154 E HA -0.040 4.310 4.350 0.000 0.000 0.262 154 E C 1.023 177.618 176.600 -0.009 0.000 1.063 154 E CA 0.253 56.581 56.400 -0.120 0.000 0.944 154 E CB 0.697 30.183 29.700 -0.358 0.000 0.950 154 E HN 0.745 nan 8.360 nan 0.000 0.444 155 H N 3.163 122.198 119.070 -0.059 0.000 2.319 155 H HA -0.145 4.411 4.556 0.000 0.000 0.297 155 H C 1.464 176.784 175.328 -0.013 0.000 1.097 155 H CA 2.259 58.291 56.048 -0.026 0.000 1.285 155 H CB 0.425 30.167 29.762 -0.033 0.000 1.368 155 H HN 0.245 nan 8.280 nan 0.000 0.495 156 K N 0.260 120.676 120.400 0.027 0.000 2.063 156 K HA -0.127 4.193 4.320 0.000 0.000 0.208 156 K C 1.604 178.186 176.600 -0.031 0.000 1.048 156 K CA 1.595 57.880 56.287 -0.003 0.000 0.928 156 K CB -0.212 32.330 32.500 0.069 0.000 0.713 156 K HN 0.612 nan 8.250 nan 0.000 0.442 157 D N 0.808 121.215 120.400 0.012 0.000 2.347 157 D HA 0.011 4.651 4.640 0.000 0.000 0.213 157 D C 0.450 176.735 176.300 -0.025 0.000 0.985 157 D CA 0.128 54.140 54.000 0.020 0.000 0.879 157 D CB 0.210 41.067 40.800 0.095 0.000 0.919 157 D HN 0.072 nan 8.370 nan 0.000 0.526 158 A N 1.644 124.420 122.820 -0.074 0.000 2.388 158 A HA 0.319 4.639 4.320 0.000 0.000 0.257 158 A C 0.889 178.419 177.584 -0.091 0.000 1.095 158 A CA -0.381 51.609 52.037 -0.080 0.000 0.791 158 A CB 0.303 19.246 19.000 -0.095 0.000 1.029 158 A HN 0.122 nan 8.150 nan 0.000 0.489 159 T N -0.900 113.620 114.554 -0.057 0.000 2.828 159 T HA 0.448 4.798 4.350 0.000 0.000 0.290 159 T C 1.186 175.854 174.700 -0.053 0.000 1.019 159 T CA 0.343 62.413 62.100 -0.049 0.000 1.031 159 T CB 0.515 69.365 68.868 -0.030 0.000 1.001 159 T HN 0.867 nan 8.240 nan 0.000 0.531 160 D N -0.050 120.324 120.400 -0.044 0.000 2.172 160 D HA -0.198 4.442 4.640 0.000 0.000 0.196 160 D C 1.762 178.048 176.300 -0.024 0.000 0.999 160 D CA 1.880 55.859 54.000 -0.035 0.000 0.856 160 D CB -0.758 40.029 40.800 -0.023 0.000 0.934 160 D HN 0.905 nan 8.370 nan 0.000 0.453 161 E N -0.460 119.727 120.200 -0.021 0.000 2.072 161 E HA -0.214 4.136 4.350 0.000 0.000 0.191 161 E C 2.411 179.002 176.600 -0.015 0.000 0.985 161 E CA 0.997 57.388 56.400 -0.015 0.000 0.801 161 E CB -0.104 29.588 29.700 -0.013 0.000 0.750 161 E HN 0.658 nan 8.360 nan 0.000 0.452 162 Q N -0.082 119.705 119.800 -0.021 0.000 2.224 162 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 162 Q C 2.035 178.029 176.000 -0.011 0.000 0.970 162 Q CA 0.788 56.580 55.803 -0.019 0.000 0.865 162 Q CB 0.012 28.736 28.738 -0.024 0.000 0.922 162 Q HN 0.154 nan 8.270 nan 0.000 0.445 163 R N 0.372 120.860 120.500 -0.020 0.000 2.328 163 R HA -0.082 4.258 4.340 0.000 0.000 0.207 163 R C 1.527 177.846 176.300 0.031 0.000 1.056 163 R CA 0.648 56.750 56.100 0.004 0.000 1.016 163 R CB 0.125 30.404 30.300 -0.034 0.000 0.872 163 R HN 0.370 nan 8.270 nan 0.000 0.471 164 Q N 0.047 119.855 119.800 0.014 0.000 2.425 164 Q HA 0.126 4.466 4.340 0.000 0.000 0.204 164 Q C 0.129 176.136 176.000 0.012 0.000 0.933 164 Q CA 0.108 55.920 55.803 0.015 0.000 0.939 164 Q CB 0.436 29.177 28.738 0.005 0.000 1.044 164 Q HN 0.305 nan 8.270 nan 0.000 0.513 165 I N 1.718 122.294 120.570 0.010 0.000 2.618 165 I HA -0.105 4.065 4.170 0.000 0.000 0.284 165 I C 1.051 177.173 176.117 0.009 0.000 1.146 165 I CA 0.625 61.927 61.300 0.003 0.000 1.425 165 I CB 0.775 38.775 38.000 -0.001 0.000 1.383 165 I HN 0.159 nan 8.210 nan 0.000 0.562 166 Q N 3.709 123.505 119.800 -0.006 0.000 2.319 166 Q HA 0.092 4.432 4.340 0.000 0.000 0.209 166 Q C 0.259 176.238 176.000 -0.035 0.000 0.884 166 Q CA 0.023 55.817 55.803 -0.014 0.000 0.938 166 Q CB 0.549 29.274 28.738 -0.022 0.000 1.098 166 Q HN 0.578 nan 8.270 nan 0.000 0.517 167 E N 1.911 122.093 120.200 -0.030 0.000 2.223 167 E HA 0.233 4.583 4.350 0.000 0.000 0.282 167 E C -0.807 175.772 176.600 -0.035 0.000 1.046 167 E CA -0.427 55.952 56.400 -0.034 0.000 0.857 167 E CB 0.508 30.200 29.700 -0.013 0.000 1.055 167 E HN 0.149 nan 8.360 nan 0.000 0.409 168 I N 1.462 121.991 120.570 -0.069 0.000 2.910 168 I HA 0.454 4.624 4.170 0.000 0.000 0.310 168 I C -0.364 175.711 176.117 -0.070 0.000 1.043 168 I CA -1.159 60.098 61.300 -0.072 0.000 1.053 168 I CB 1.387 39.289 38.000 -0.163 0.000 1.242 168 I HN 0.266 nan 8.210 nan 0.000 0.452 169 N N 1.400 120.086 118.700 -0.024 0.000 2.458 169 N HA 0.203 4.943 4.740 0.000 0.000 0.270 169 N C 0.846 176.340 175.510 -0.026 0.000 1.102 169 N CA 0.312 53.347 53.050 -0.025 0.000 0.967 169 N CB 1.058 39.546 38.487 0.002 0.000 1.078 169 N HN 0.872 nan 8.380 nan 0.000 0.471 170 T N 0.631 115.139 114.554 -0.077 0.000 3.067 170 T HA 0.200 4.550 4.350 0.000 0.000 0.261 170 T C 1.326 175.957 174.700 -0.115 0.000 1.110 170 T CA 0.652 62.703 62.100 -0.081 0.000 1.113 170 T CB -0.307 68.502 68.868 -0.099 0.000 0.917 170 T HN 0.735 nan 8.240 nan 0.000 0.499 171 G N 1.133 109.810 108.800 -0.206 0.000 2.232 171 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 171 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 171 G C -0.007 174.478 174.900 -0.691 0.000 0.996 171 G CA -0.122 44.639 45.100 -0.565 0.000 0.626 171 G HN 0.622 nan 8.290 nan 0.000 0.509 172 I N 1.964 122.304 120.570 -0.382 0.000 2.365 172 I HA 0.629 4.799 4.170 0.000 0.000 0.291 172 I C 0.371 176.389 176.117 -0.165 0.000 1.004 172 I CA -0.849 60.287 61.300 -0.274 0.000 1.311 172 I CB 1.199 39.090 38.000 -0.181 0.000 1.401 172 I HN 0.368 nan 8.210 nan 0.000 0.491 173 L N 6.102 127.254 121.223 -0.118 0.000 2.600 173 L HA 0.752 5.092 4.340 0.000 0.000 0.257 173 L C -1.135 175.715 176.870 -0.034 0.000 1.048 173 L CA -0.789 54.012 54.840 -0.064 0.000 0.869 173 L CB 1.871 43.904 42.059 -0.044 0.000 1.482 173 L HN 0.536 nan 8.230 nan 0.000 0.408 174 I N 0.043 120.607 120.570 -0.010 0.000 2.752 174 I HA 0.922 5.092 4.170 0.000 0.000 0.295 174 I C -1.328 174.814 176.117 0.042 0.000 1.219 174 I CA -0.286 61.012 61.300 -0.002 0.000 1.030 174 I CB 1.896 39.885 38.000 -0.018 0.000 1.259 174 I HN 1.237 nan 8.210 nan 0.000 0.423 175 A N 5.609 128.455 122.820 0.044 0.000 2.599 175 A HA 0.412 4.732 4.320 0.000 0.000 0.290 175 A C -1.425 176.163 177.584 0.007 0.000 1.101 175 A CA -0.780 51.316 52.037 0.099 0.000 0.674 175 A CB 1.451 20.635 19.000 0.307 0.000 1.277 175 A HN 0.764 nan 8.150 nan 0.000 0.419 176 N N 0.197 118.892 118.700 -0.009 0.000 2.479 176 N HA 0.119 4.859 4.740 0.000 0.000 0.257 176 N C 1.261 176.709 175.510 -0.103 0.000 1.232 176 N CA 0.731 53.745 53.050 -0.060 0.000 0.920 176 N CB 1.364 39.813 38.487 -0.063 0.000 1.105 176 N HN 0.822 nan 8.380 nan 0.000 0.444 177 G N 2.614 111.368 108.800 -0.077 0.000 2.440 177 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 177 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 177 G C 1.398 176.290 174.900 -0.014 0.000 1.154 177 G CA 1.178 46.259 45.100 -0.031 0.000 0.767 177 G HN 0.763 nan 8.290 nan 0.000 0.552 178 A N 0.903 123.682 122.820 -0.068 0.000 1.873 178 A HA -0.017 4.303 4.320 0.000 0.000 0.215 178 A C 2.111 179.544 177.584 -0.253 0.000 1.186 178 A CA 1.943 53.915 52.037 -0.108 0.000 0.616 178 A CB -0.403 18.540 19.000 -0.094 0.000 0.823 178 A HN 0.282 nan 8.150 nan 0.000 0.442 179 D N -0.700 119.466 120.400 -0.392 0.000 2.104 179 D HA -0.187 4.453 4.640 0.000 0.000 0.194 179 D C 1.843 177.507 176.300 -1.060 0.000 0.994 179 D CA 1.896 55.365 54.000 -0.885 0.000 0.830 179 D CB -0.355 39.858 40.800 -0.979 0.000 0.959 179 D HN 0.407 nan 8.370 nan 0.000 0.452 180 M N 1.381 120.692 119.600 -0.482 0.000 2.108 180 M HA -0.172 4.308 4.480 0.000 0.000 0.261 180 M C 1.752 178.079 176.300 0.044 0.000 1.066 180 M CA 1.642 56.909 55.300 -0.054 0.000 1.107 180 M CB -0.078 32.561 32.600 0.066 0.000 1.356 180 M HN -0.190 nan 8.290 nan 0.000 0.406 181 K N -0.715 119.694 120.400 0.015 0.000 2.057 181 K HA -0.144 4.176 4.320 0.000 0.000 0.207 181 K C 2.088 178.672 176.600 -0.027 0.000 1.049 181 K CA 1.667 57.976 56.287 0.037 0.000 0.931 181 K CB -0.209 32.302 32.500 0.019 0.000 0.714 181 K HN 0.437 nan 8.250 nan 0.000 0.440 182 R N -0.126 120.280 120.500 -0.157 0.000 2.073 182 R HA -0.115 4.225 4.340 0.000 0.000 0.234 182 R C 2.203 178.511 176.300 0.014 0.000 1.134 182 R CA 1.423 57.440 56.100 -0.139 0.000 0.952 182 R CB -0.190 29.941 30.300 -0.281 0.000 0.850 182 R HN 0.313 nan 8.270 nan 0.000 0.433 183 W N 1.065 122.405 121.300 0.067 0.000 2.402 183 W HA -0.014 4.646 4.660 0.000 0.000 0.286 183 W C 1.913 178.481 176.519 0.082 0.000 1.221 183 W CA 0.469 57.858 57.345 0.073 0.000 1.257 183 W CB -0.786 28.722 29.460 0.080 0.000 1.120 183 W HN 0.103 nan 8.180 nan 0.000 0.551 184 L N 0.378 121.775 121.223 0.291 0.000 2.083 184 L HA -0.158 4.182 4.340 0.000 0.000 0.209 184 L C 2.570 179.519 176.870 0.132 0.000 1.083 184 L CA 1.465 56.426 54.840 0.203 0.000 0.752 184 L CB -1.159 40.995 42.059 0.158 0.000 0.899 184 L HN -0.135 nan 8.230 nan 0.000 0.433 185 A N -0.261 122.620 122.820 0.101 0.000 2.172 185 A HA -0.136 4.184 4.320 0.000 0.000 0.216 185 A C 2.052 179.692 177.584 0.092 0.000 1.154 185 A CA 1.123 53.197 52.037 0.062 0.000 0.701 185 A CB -0.239 18.781 19.000 0.033 0.000 0.789 185 A HN 0.361 nan 8.150 nan 0.000 0.465 186 K N -0.515 119.970 120.400 0.142 0.000 2.374 186 K HA 0.296 4.616 4.320 0.000 0.000 0.196 186 K C -0.317 176.375 176.600 0.154 0.000 1.023 186 K CA -0.239 56.135 56.287 0.144 0.000 1.103 186 K CB 0.122 32.727 32.500 0.175 0.000 0.848 186 K HN 0.396 nan 8.250 nan 0.000 0.528 187 L N 2.149 123.481 121.223 0.182 0.000 2.456 187 L HA 0.071 4.411 4.340 0.000 0.000 0.272 187 L C 0.652 177.695 176.870 0.288 0.000 1.189 187 L CA 0.105 55.085 54.840 0.233 0.000 0.846 187 L CB 0.512 42.751 42.059 0.301 0.000 1.111 187 L HN 0.160 nan 8.230 nan 0.000 0.475 188 T N -1.860 112.811 114.554 0.195 0.000 2.901 188 T HA 0.318 4.668 4.350 0.000 0.000 0.293 188 T C 0.010 174.562 174.700 -0.247 0.000 1.084 188 T CA -0.989 61.165 62.100 0.091 0.000 1.008 188 T CB 1.707 70.590 68.868 0.025 0.000 1.170 188 T HN 0.625 nan 8.240 nan 0.000 0.509 189 N N 0.120 118.508 118.700 -0.520 0.000 2.453 189 N HA 0.067 4.807 4.740 0.000 0.000 0.270 189 N C -0.936 174.322 175.510 -0.421 0.000 1.195 189 N CA -0.626 51.991 53.050 -0.722 0.000 0.902 189 N CB -0.651 37.169 38.487 -1.113 0.000 1.186 189 N HN 0.645 nan 8.380 nan 0.000 0.510 190 N N 1.202 119.735 118.700 -0.277 0.000 3.034 190 N HA 0.085 4.825 4.740 0.000 0.000 0.265 190 N C -0.869 174.535 175.510 -0.177 0.000 1.166 190 N CA -0.461 52.481 53.050 -0.180 0.000 1.081 190 N CB 0.161 38.586 38.487 -0.103 0.000 1.378 190 N HN 0.558 nan 8.380 nan 0.000 0.520 191 N N -1.001 117.568 118.700 -0.218 0.000 3.243 191 N HA 0.356 5.096 4.740 0.000 0.000 0.280 191 N C 0.211 175.658 175.510 -0.105 0.000 1.545 191 N CA -0.917 52.033 53.050 -0.166 0.000 0.854 191 N CB 0.288 38.579 38.487 -0.327 0.000 1.612 191 N HN -0.032 nan 8.380 nan 0.000 0.577 192 A N -1.069 121.747 122.820 -0.006 0.000 2.125 192 A HA -0.106 4.214 4.320 0.000 0.000 0.219 192 A C 1.443 179.032 177.584 0.008 0.000 1.156 192 A CA 1.374 53.420 52.037 0.015 0.000 0.671 192 A CB -0.675 18.358 19.000 0.055 0.000 0.794 192 A HN 0.671 nan 8.150 nan 0.000 0.459 193 Q N -2.380 117.419 119.800 -0.002 0.000 2.246 193 Q HA 0.301 4.641 4.340 0.000 0.000 0.222 193 Q C 0.918 176.860 176.000 -0.098 0.000 0.851 193 Q CA 0.332 56.130 55.803 -0.009 0.000 0.945 193 Q CB 0.632 29.433 28.738 0.105 0.000 1.122 193 Q HN 0.798 nan 8.270 nan 0.000 0.508 194 G N 1.570 110.257 108.800 -0.189 0.000 2.198 194 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 194 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 194 G C -0.272 174.434 174.900 -0.324 0.000 1.025 194 G CA 0.502 45.460 45.100 -0.237 0.000 0.769 194 G HN 0.317 nan 8.290 nan 0.000 0.507 195 E N -1.544 118.409 120.200 -0.412 0.000 2.281 195 E HA 0.587 4.937 4.350 0.000 0.000 0.262 195 E C -0.871 175.398 176.600 -0.552 0.000 0.933 195 E CA -1.119 55.068 56.400 -0.354 0.000 0.809 195 E CB 1.100 30.763 29.700 -0.061 0.000 1.242 195 E HN 0.214 nan 8.360 nan 0.000 0.418 196 Y N 1.008 121.261 120.300 -0.078 0.000 2.518 196 Y HA 0.180 4.730 4.550 0.000 0.000 0.344 196 Y C -0.543 175.447 175.900 0.149 0.000 0.982 196 Y CA -0.405 57.692 58.100 -0.005 0.000 1.234 196 Y CB 0.132 38.642 38.460 0.085 0.000 1.114 196 Y HN 0.327 nan 8.280 nan 0.000 0.515 197 Y N 3.853 124.238 120.300 0.142 0.000 2.393 197 Y HA 0.024 4.574 4.550 0.000 0.000 0.338 197 Y C 1.353 177.342 175.900 0.149 0.000 1.029 197 Y CA -0.843 57.329 58.100 0.119 0.000 1.239 197 Y CB 0.856 39.358 38.460 0.070 0.000 1.170 197 Y HN 0.635 nan 8.280 nan 0.000 0.515 198 I N 2.943 123.701 120.570 0.314 0.000 2.454 198 I HA -0.249 3.921 4.170 0.000 0.000 0.254 198 I C 2.338 178.572 176.117 0.196 0.000 1.156 198 I CA 1.906 63.358 61.300 0.253 0.000 1.433 198 I CB -0.406 37.748 38.000 0.258 0.000 1.082 198 I HN 0.753 nan 8.210 nan 0.000 0.432 199 T N -2.969 111.690 114.554 0.176 0.000 3.025 199 T HA -0.129 4.221 4.350 0.000 0.000 0.270 199 T C 1.522 176.271 174.700 0.083 0.000 1.126 199 T CA 1.210 63.364 62.100 0.091 0.000 1.105 199 T CB -0.614 68.265 68.868 0.018 0.000 0.884 199 T HN 0.277 nan 8.240 nan 0.000 0.522 200 D N 1.545 122.033 120.400 0.147 0.000 2.348 200 D HA 0.049 4.689 4.640 0.000 0.000 0.216 200 D C 1.975 178.284 176.300 0.015 0.000 0.970 200 D CA 0.419 54.482 54.000 0.106 0.000 0.889 200 D CB -0.324 40.566 40.800 0.150 0.000 0.912 200 D HN 0.724 nan 8.370 nan 0.000 0.524 201 I N -2.337 118.228 120.570 -0.007 0.000 2.614 201 I HA -0.167 4.003 4.170 0.000 0.000 0.258 201 I C 1.599 177.479 176.117 -0.396 0.000 1.189 201 I CA 0.549 61.740 61.300 -0.181 0.000 1.462 201 I CB -0.179 37.783 38.000 -0.063 0.000 1.092 201 I HN -0.178 nan 8.210 nan 0.000 0.442 202 I N 2.767 123.204 120.570 -0.221 0.000 2.113 202 I HA -0.230 3.940 4.170 0.000 0.000 0.238 202 I C 3.103 179.118 176.117 -0.171 0.000 1.070 202 I CA 1.868 63.039 61.300 -0.214 0.000 1.332 202 I CB -1.765 36.160 38.000 -0.125 0.000 1.044 202 I HN 0.341 nan 8.210 nan 0.000 0.402 203 A N 0.791 123.553 122.820 -0.095 0.000 1.933 203 A HA -0.146 4.174 4.320 0.000 0.000 0.218 203 A C 2.439 180.016 177.584 -0.012 0.000 1.175 203 A CA 1.235 53.266 52.037 -0.011 0.000 0.628 203 A CB -0.842 18.161 19.000 0.006 0.000 0.814 203 A HN 0.408 nan 8.150 nan 0.000 0.444 204 L N -0.869 120.284 121.223 -0.118 0.000 2.046 204 L HA -0.221 4.119 4.340 0.000 0.000 0.208 204 L C 3.115 179.848 176.870 -0.228 0.000 1.077 204 L CA 1.187 55.944 54.840 -0.138 0.000 0.747 204 L CB -0.512 41.449 42.059 -0.163 0.000 0.896 204 L HN 0.446 nan 8.230 nan 0.000 0.432 205 A N -0.919 121.579 122.820 -0.537 0.000 1.898 205 A HA -0.282 4.038 4.320 0.000 0.000 0.216 205 A C 2.187 179.726 177.584 -0.075 0.000 1.181 205 A CA 1.457 53.229 52.037 -0.442 0.000 0.620 205 A CB -0.912 17.613 19.000 -0.792 0.000 0.819 205 A HN 0.468 nan 8.150 nan 0.000 0.442 206 Y N 0.422 120.621 120.300 -0.167 0.000 2.165 206 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 206 Y C 2.457 178.337 175.900 -0.034 0.000 1.155 206 Y CA 2.391 60.444 58.100 -0.079 0.000 1.164 206 Y CB -0.416 37.997 38.460 -0.078 0.000 0.978 206 Y HN 0.320 nan 8.280 nan 0.000 0.513 207 Q N 0.721 120.495 119.800 -0.043 0.000 2.135 207 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 207 Q C 1.748 177.701 176.000 -0.080 0.000 0.981 207 Q CA 2.102 57.857 55.803 -0.080 0.000 0.856 207 Q CB -0.269 28.478 28.738 0.015 0.000 0.902 207 Q HN 0.656 nan 8.270 nan 0.000 0.425 208 E N -1.409 118.785 120.200 -0.010 0.000 2.511 208 E HA 0.117 4.467 4.350 0.000 0.000 0.196 208 E C 0.584 177.178 176.600 -0.011 0.000 1.066 208 E CA 0.356 56.779 56.400 0.038 0.000 0.871 208 E CB 0.044 29.842 29.700 0.163 0.000 0.863 208 E HN 0.462 nan 8.360 nan 0.000 0.520 209 G N 2.043 110.779 108.800 -0.107 0.000 2.143 209 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 209 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 209 G C 0.165 175.043 174.900 -0.037 0.000 0.991 209 G CA -0.135 44.892 45.100 -0.121 0.000 0.689 209 G HN 0.023 nan 8.290 nan 0.000 0.522 210 R N 0.380 120.890 120.500 0.018 0.000 2.543 210 R HA 0.578 4.918 4.340 0.000 0.000 0.268 210 R C 0.285 176.629 176.300 0.074 0.000 1.067 210 R CA -0.644 55.505 56.100 0.083 0.000 1.142 210 R CB 0.688 31.102 30.300 0.191 0.000 1.110 210 R HN 0.557 nan 8.270 nan 0.000 0.549 211 E N 1.085 121.335 120.200 0.083 0.000 2.204 211 E HA 0.336 4.686 4.350 0.000 0.000 0.276 211 E C -0.879 175.758 176.600 0.061 0.000 0.974 211 E CA -0.692 55.754 56.400 0.077 0.000 0.815 211 E CB 0.970 30.705 29.700 0.058 0.000 1.119 211 E HN 0.318 nan 8.360 nan 0.000 0.393 212 I N 4.186 124.784 120.570 0.046 0.000 2.382 212 I HA 0.190 4.360 4.170 0.000 0.000 0.286 212 I C -0.797 175.313 176.117 -0.012 0.000 1.002 212 I CA -0.643 60.658 61.300 0.002 0.000 1.135 212 I CB 1.776 39.757 38.000 -0.032 0.000 1.288 212 I HN 0.253 nan 8.210 nan 0.000 0.448 213 V N 5.824 125.725 119.914 -0.022 0.000 2.370 213 V HA 0.639 4.759 4.120 0.000 0.000 0.279 213 V C 0.510 176.553 176.094 -0.085 0.000 1.029 213 V CA -0.683 61.591 62.300 -0.043 0.000 0.870 213 V CB 1.397 33.200 31.823 -0.033 0.000 0.984 213 V HN 0.806 nan 8.190 nan 0.000 0.451 214 A N 5.674 128.424 122.820 -0.117 0.000 2.309 214 A HA 0.699 5.019 4.320 0.000 0.000 0.290 214 A C -0.348 177.022 177.584 -0.357 0.000 1.206 214 A CA -0.284 51.630 52.037 -0.204 0.000 0.850 214 A CB 0.506 19.402 19.000 -0.173 0.000 1.118 214 A HN 0.661 nan 8.150 nan 0.000 0.523 215 V N 4.039 123.730 119.914 -0.371 0.000 2.667 215 V HA 0.425 4.545 4.120 0.000 0.000 0.308 215 V C -0.283 175.504 176.094 -0.511 0.000 1.048 215 V CA -0.769 61.297 62.300 -0.390 0.000 0.928 215 V CB 1.622 33.337 31.823 -0.180 0.000 1.004 215 V HN 0.922 nan 8.190 nan 0.000 0.444 216 H N 3.334 122.383 119.070 -0.034 0.000 2.529 216 H HA 0.537 5.093 4.556 0.000 0.000 0.348 216 H C -2.342 172.965 175.328 -0.034 0.000 1.152 216 H CA -1.811 54.213 56.048 -0.039 0.000 1.202 216 H CB 2.190 31.930 29.762 -0.036 0.000 1.562 216 H HN 0.477 nan 8.280 nan 0.000 0.515 217 P HA 0.157 nan 4.420 nan 0.000 0.279 217 P C 0.065 177.386 177.300 0.035 0.000 1.276 217 P CA -0.418 62.703 63.100 0.036 0.000 0.801 217 P CB 1.789 33.498 31.700 0.014 0.000 1.127 218 Q N -0.334 119.479 119.800 0.022 0.000 2.137 218 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 218 Q C 0.416 176.423 176.000 0.011 0.000 0.960 218 Q CA 1.058 56.872 55.803 0.017 0.000 0.847 218 Q CB 0.004 28.752 28.738 0.017 0.000 0.915 218 Q HN 0.408 nan 8.270 nan 0.000 0.448 219 R N -0.374 120.133 120.500 0.011 0.000 2.771 219 R HA 0.341 4.681 4.340 0.000 0.000 0.274 219 R C 0.548 176.847 176.300 -0.001 0.000 0.987 219 R CA -0.450 55.654 56.100 0.007 0.000 0.908 219 R CB 1.360 31.671 30.300 0.019 0.000 1.213 219 R HN -0.080 nan 8.270 nan 0.000 0.468 220 L N 0.545 121.762 121.223 -0.011 0.000 2.017 220 L HA -0.208 4.132 4.340 0.000 0.000 0.208 220 L C 2.334 179.195 176.870 -0.014 0.000 1.073 220 L CA 1.998 56.822 54.840 -0.026 0.000 0.745 220 L CB -0.605 41.434 42.059 -0.034 0.000 0.894 220 L HN 0.828 nan 8.230 nan 0.000 0.432 221 S N 0.705 116.410 115.700 0.008 0.000 2.402 221 S HA -0.271 4.199 4.470 0.000 0.000 0.233 221 S C 1.713 176.323 174.600 0.016 0.000 1.030 221 S CA 1.573 59.788 58.200 0.024 0.000 1.003 221 S CB -0.636 62.598 63.200 0.056 0.000 0.813 221 S HN 0.726 nan 8.310 nan 0.000 0.477 222 E N 1.221 121.432 120.200 0.017 0.000 2.418 222 E HA -0.040 4.310 4.350 0.000 0.000 0.197 222 E C 1.531 178.126 176.600 -0.008 0.000 1.026 222 E CA 1.088 57.494 56.400 0.010 0.000 0.862 222 E CB -0.278 29.434 29.700 0.021 0.000 0.799 222 E HN 0.695 nan 8.360 nan 0.000 0.518 223 V N -2.135 117.769 119.914 -0.016 0.000 3.346 223 V HA 0.220 4.340 4.120 0.000 0.000 0.309 223 V C 0.202 176.288 176.094 -0.014 0.000 1.457 223 V CA -0.658 61.627 62.300 -0.026 0.000 1.069 223 V CB -0.073 31.720 31.823 -0.050 0.000 0.944 223 V HN 0.016 nan 8.190 nan 0.000 0.449 224 E N 1.990 122.192 120.200 0.004 0.000 2.373 224 E HA 0.467 4.817 4.350 0.000 0.000 0.267 224 E C 0.418 177.095 176.600 0.127 0.000 1.032 224 E CA 0.490 56.930 56.400 0.067 0.000 0.889 224 E CB 1.755 31.491 29.700 0.060 0.000 0.984 224 E HN 0.581 nan 8.360 nan 0.000 0.425 225 G N 0.801 109.763 108.800 0.270 0.000 2.488 225 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 225 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 225 G C -0.795 174.142 174.900 0.062 0.000 1.188 225 G CA -0.498 44.703 45.100 0.170 0.000 0.944 225 G HN 0.304 nan 8.290 nan 0.000 0.495 226 V N 1.584 121.499 119.914 0.001 0.000 2.380 226 V HA 0.276 4.396 4.120 0.000 0.000 0.286 226 V C -0.300 175.737 176.094 -0.096 0.000 1.015 226 V CA -0.778 61.493 62.300 -0.048 0.000 0.834 226 V CB 1.422 33.218 31.823 -0.045 0.000 1.009 226 V HN 0.730 nan 8.190 nan 0.000 0.428 227 N N 3.296 121.917 118.700 -0.132 0.000 2.227 227 N HA 0.122 4.862 4.740 0.000 0.000 0.196 227 N C 0.109 175.513 175.510 -0.177 0.000 1.142 227 N CA 0.145 53.095 53.050 -0.167 0.000 0.887 227 N CB 0.706 39.073 38.487 -0.201 0.000 1.022 227 N HN 0.874 nan 8.380 nan 0.000 0.500 228 N N -1.460 117.154 118.700 -0.143 0.000 2.934 228 N HA 0.281 5.021 4.740 0.000 0.000 0.253 228 N C 0.328 175.791 175.510 -0.077 0.000 1.466 228 N CA -0.626 52.351 53.050 -0.123 0.000 0.858 228 N CB 1.067 39.499 38.487 -0.090 0.000 1.459 228 N HN -0.403 nan 8.380 nan 0.000 0.532 229 R N -0.326 120.152 120.500 -0.037 0.000 2.152 229 R HA -0.015 4.325 4.340 0.000 0.000 0.232 229 R C 1.457 177.762 176.300 0.008 0.000 1.117 229 R CA 0.619 56.719 56.100 -0.000 0.000 0.981 229 R CB -1.255 29.070 30.300 0.042 0.000 0.870 229 R HN 0.668 nan 8.270 nan 0.000 0.451 230 L N 1.629 122.856 121.223 0.006 0.000 2.027 230 L HA -0.142 4.198 4.340 0.000 0.000 0.206 230 L C 2.157 179.029 176.870 0.003 0.000 1.074 230 L CA 1.757 56.603 54.840 0.009 0.000 0.745 230 L CB -0.462 41.601 42.059 0.007 0.000 0.898 230 L HN 0.098 nan 8.230 nan 0.000 0.433 231 Q N -0.919 118.873 119.800 -0.012 0.000 2.124 231 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 231 Q C 2.207 178.204 176.000 -0.004 0.000 0.977 231 Q CA 1.638 57.436 55.803 -0.009 0.000 0.850 231 Q CB -0.393 28.325 28.738 -0.032 0.000 0.901 231 Q HN 0.486 nan 8.270 nan 0.000 0.429 232 L N 0.382 121.597 121.223 -0.013 0.000 1.994 232 L HA -0.166 4.174 4.340 0.000 0.000 0.208 232 L C 2.372 179.249 176.870 0.011 0.000 1.071 232 L CA 2.006 56.842 54.840 -0.006 0.000 0.745 232 L CB -0.980 41.077 42.059 -0.003 0.000 0.892 232 L HN 0.040 nan 8.230 nan 0.000 0.431 233 S N -0.851 114.861 115.700 0.021 0.000 2.370 233 S HA -0.205 4.265 4.470 0.000 0.000 0.226 233 S C 2.176 176.795 174.600 0.032 0.000 1.033 233 S CA 1.393 59.611 58.200 0.030 0.000 1.011 233 S CB -0.221 62.998 63.200 0.030 0.000 0.852 233 S HN 0.506 nan 8.310 nan 0.000 0.457 234 R N 0.228 120.745 120.500 0.027 0.000 2.096 234 R HA 0.050 4.390 4.340 0.000 0.000 0.235 234 R C 2.384 178.708 176.300 0.039 0.000 1.127 234 R CA 1.262 57.381 56.100 0.032 0.000 0.968 234 R CB -0.450 29.867 30.300 0.028 0.000 0.861 234 R HN 0.398 nan 8.270 nan 0.000 0.440 235 L N 0.742 121.983 121.223 0.030 0.000 2.093 235 L HA -0.191 4.149 4.340 0.000 0.000 0.208 235 L C 2.381 179.284 176.870 0.055 0.000 1.085 235 L CA 1.436 56.294 54.840 0.029 0.000 0.755 235 L CB -0.215 41.839 42.059 -0.009 0.000 0.904 235 L HN 0.172 nan 8.230 nan 0.000 0.435 236 E N 0.124 120.353 120.200 0.047 0.000 2.038 236 E HA -0.251 4.099 4.350 0.000 0.000 0.195 236 E C 2.264 178.938 176.600 0.124 0.000 1.000 236 E CA 1.367 57.819 56.400 0.086 0.000 0.803 236 E CB 0.002 29.737 29.700 0.059 0.000 0.750 236 E HN 0.119 nan 8.360 nan 0.000 0.448 237 R N 0.085 120.634 120.500 0.082 0.000 2.083 237 R HA -0.102 4.238 4.340 0.000 0.000 0.237 237 R C 2.465 178.814 176.300 0.082 0.000 1.137 237 R CA 1.423 57.566 56.100 0.072 0.000 0.951 237 R CB -1.198 29.133 30.300 0.052 0.000 0.851 237 R HN 0.251 nan 8.270 nan 0.000 0.434 238 V N 0.294 120.259 119.914 0.086 0.000 2.343 238 V HA -0.264 3.856 4.120 0.000 0.000 0.247 238 V C 2.126 178.292 176.094 0.121 0.000 1.051 238 V CA 1.771 64.121 62.300 0.084 0.000 1.036 238 V CB -0.734 31.134 31.823 0.075 0.000 0.654 238 V HN 0.233 nan 8.190 nan 0.000 0.451 239 Y N 0.938 121.245 120.300 0.013 0.000 2.181 239 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 239 Y C 2.690 178.613 175.900 0.039 0.000 1.146 239 Y CA 1.708 59.818 58.100 0.018 0.000 1.164 239 Y CB -0.214 38.247 38.460 0.003 0.000 0.982 239 Y HN 0.217 nan 8.280 nan 0.000 0.515 240 Q N -0.505 119.336 119.800 0.069 0.000 2.119 240 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 240 Q C 2.493 178.497 176.000 0.007 0.000 0.972 240 Q CA 1.518 57.321 55.803 -0.000 0.000 0.847 240 Q CB -0.532 28.237 28.738 0.052 0.000 0.903 240 Q HN 0.419 nan 8.270 nan 0.000 0.433 241 S N 1.057 116.770 115.700 0.022 0.000 2.368 241 S HA -0.136 4.334 4.470 0.000 0.000 0.225 241 S C 1.791 176.383 174.600 -0.013 0.000 1.030 241 S CA 1.090 59.302 58.200 0.019 0.000 0.999 241 S CB -0.020 63.194 63.200 0.024 0.000 0.844 241 S HN 0.421 nan 8.310 nan 0.000 0.459 242 E N 0.681 120.855 120.200 -0.044 0.000 2.072 242 E HA -0.133 4.217 4.350 0.000 0.000 0.191 242 E C 2.363 178.900 176.600 -0.105 0.000 0.985 242 E CA 0.807 57.167 56.400 -0.067 0.000 0.801 242 E CB -0.097 29.567 29.700 -0.061 0.000 0.750 242 E HN 0.347 nan 8.360 nan 0.000 0.452 243 Q N 0.181 119.868 119.800 -0.190 0.000 2.124 243 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 243 Q C 2.182 178.167 176.000 -0.025 0.000 0.977 243 Q CA 1.399 57.112 55.803 -0.150 0.000 0.850 243 Q CB -0.314 28.297 28.738 -0.212 0.000 0.901 243 Q HN 0.263 nan 8.270 nan 0.000 0.429 244 A N 1.142 123.974 122.820 0.020 0.000 1.930 244 A HA -0.172 4.148 4.320 0.000 0.000 0.217 244 A C 1.980 179.524 177.584 -0.068 0.000 1.175 244 A CA 1.238 53.278 52.037 0.004 0.000 0.627 244 A CB -0.330 18.715 19.000 0.075 0.000 0.815 244 A HN 0.356 nan 8.150 nan 0.000 0.443 245 E N 0.085 120.258 120.200 -0.046 0.000 2.077 245 E HA -0.201 4.149 4.350 0.000 0.000 0.193 245 E C 2.008 178.577 176.600 -0.052 0.000 0.989 245 E CA 1.383 57.754 56.400 -0.048 0.000 0.800 245 E CB -0.185 29.496 29.700 -0.032 0.000 0.746 245 E HN 0.615 nan 8.360 nan 0.000 0.452 246 K N 0.671 121.044 120.400 -0.046 0.000 2.057 246 K HA -0.100 4.220 4.320 0.000 0.000 0.207 246 K C 2.270 178.844 176.600 -0.044 0.000 1.049 246 K CA 0.871 57.138 56.287 -0.033 0.000 0.931 246 K CB -0.131 32.357 32.500 -0.020 0.000 0.714 246 K HN 0.074 nan 8.250 nan 0.000 0.440 247 L N 0.850 122.028 121.223 -0.075 0.000 2.046 247 L HA -0.208 4.132 4.340 0.000 0.000 0.208 247 L C 2.344 179.107 176.870 -0.179 0.000 1.077 247 L CA 1.127 55.882 54.840 -0.141 0.000 0.747 247 L CB -0.420 41.510 42.059 -0.214 0.000 0.896 247 L HN 0.166 nan 8.230 nan 0.000 0.432 248 L N -0.693 120.434 121.223 -0.160 0.000 2.017 248 L HA -0.244 4.096 4.340 0.000 0.000 0.208 248 L C 2.488 179.303 176.870 -0.092 0.000 1.073 248 L CA 1.249 56.005 54.840 -0.140 0.000 0.745 248 L CB -0.437 41.552 42.059 -0.116 0.000 0.894 248 L HN 0.222 nan 8.230 nan 0.000 0.432 249 L N -0.448 120.736 121.223 -0.065 0.000 2.127 249 L HA -0.198 4.142 4.340 0.000 0.000 0.211 249 L C 2.519 179.373 176.870 -0.027 0.000 1.089 249 L CA 1.059 55.875 54.840 -0.039 0.000 0.757 249 L CB -0.600 41.444 42.059 -0.025 0.000 0.899 249 L HN 0.261 nan 8.230 nan 0.000 0.434 250 A N -0.846 121.958 122.820 -0.027 0.000 2.238 250 A HA 0.290 4.610 4.320 0.000 0.000 0.208 250 A C 1.688 179.277 177.584 0.009 0.000 1.177 250 A CA 0.837 52.885 52.037 0.018 0.000 0.804 250 A CB -0.300 18.751 19.000 0.084 0.000 0.823 250 A HN 0.538 nan 8.150 nan 0.000 0.482 251 G N -2.150 106.615 108.800 -0.059 0.000 2.184 251 G HA2 -0.153 3.807 3.960 0.000 0.000 0.206 251 G HA3 -0.153 3.807 3.960 0.000 0.000 0.206 251 G C 0.042 174.853 174.900 -0.148 0.000 0.995 251 G CA -0.046 45.016 45.100 -0.064 0.000 0.651 251 G HN 0.700 nan 8.290 nan 0.000 0.511 252 V N 1.854 121.607 119.914 -0.268 0.000 2.406 252 V HA 0.626 4.746 4.120 0.000 0.000 0.272 252 V C 0.677 176.623 176.094 -0.247 0.000 1.043 252 V CA -0.401 61.699 62.300 -0.334 0.000 0.915 252 V CB 1.457 32.971 31.823 -0.515 0.000 0.988 252 V HN 0.367 nan 8.190 nan 0.000 0.466 253 M N 7.447 126.932 119.600 -0.192 0.000 2.193 253 M HA 0.374 4.854 4.480 0.000 0.000 0.342 253 M C -0.809 175.373 176.300 -0.196 0.000 1.413 253 M CA 0.055 55.259 55.300 -0.160 0.000 1.191 253 M CB -0.285 32.250 32.600 -0.108 0.000 1.633 253 M HN 0.447 nan 8.290 nan 0.000 0.458 254 L N 5.063 126.153 121.223 -0.221 0.000 2.272 254 L HA 0.413 4.753 4.340 0.000 0.000 0.289 254 L C 1.107 177.899 176.870 -0.131 0.000 1.032 254 L CA -0.818 53.878 54.840 -0.239 0.000 0.810 254 L CB 0.976 42.829 42.059 -0.343 0.000 1.205 254 L HN 0.606 nan 8.230 nan 0.000 0.422 255 R N 0.966 121.411 120.500 -0.092 0.000 2.241 255 R HA -0.065 4.275 4.340 0.000 0.000 0.224 255 R C -0.223 176.056 176.300 -0.035 0.000 1.101 255 R CA 0.835 56.902 56.100 -0.055 0.000 0.995 255 R CB -0.253 30.021 30.300 -0.043 0.000 0.870 255 R HN 0.588 nan 8.270 nan 0.000 0.463 256 D N -2.455 117.928 120.400 -0.028 0.000 2.333 256 D HA 0.138 4.778 4.640 0.000 0.000 0.225 256 D C -2.357 173.952 176.300 0.015 0.000 1.345 256 D CA -1.708 52.291 54.000 -0.003 0.000 0.971 256 D CB 1.495 42.305 40.800 0.016 0.000 1.451 256 D HN -0.243 nan 8.370 nan 0.000 0.561 257 P HA -0.069 nan 4.420 nan 0.000 0.217 257 P C 0.980 178.321 177.300 0.068 0.000 1.148 257 P CA 1.237 64.345 63.100 0.014 0.000 0.828 257 P CB 0.349 32.044 31.700 -0.009 0.000 0.783 258 A N -1.048 121.804 122.820 0.053 0.000 2.208 258 A HA 0.026 4.346 4.320 0.000 0.000 0.209 258 A C 1.397 179.025 177.584 0.072 0.000 1.161 258 A CA 0.524 52.596 52.037 0.058 0.000 0.782 258 A CB -0.448 18.575 19.000 0.038 0.000 0.816 258 A HN 0.086 nan 8.150 nan 0.000 0.477 259 R N -1.007 119.549 120.500 0.093 0.000 3.026 259 R HA 0.411 4.751 4.340 0.000 0.000 0.317 259 R C -1.551 174.853 176.300 0.174 0.000 1.278 259 R CA -0.104 56.055 56.100 0.098 0.000 1.407 259 R CB 0.244 30.586 30.300 0.070 0.000 1.368 259 R HN 0.353 nan 8.270 nan 0.000 0.612 260 F N 0.077 120.023 119.950 -0.006 0.000 2.615 260 F HA 0.381 4.908 4.527 0.000 0.000 0.312 260 F C -1.802 173.996 175.800 -0.003 0.000 1.119 260 F CA -0.861 57.132 58.000 -0.012 0.000 0.979 260 F CB 2.060 41.044 39.000 -0.027 0.000 1.266 260 F HN 0.025 nan 8.300 nan 0.000 0.444 261 D N 5.022 124.860 120.400 -0.938 0.000 2.787 261 D HA 0.506 5.146 4.640 0.000 0.000 0.246 261 D C -1.786 173.970 176.300 -0.907 0.000 1.150 261 D CA -0.282 53.310 54.000 -0.679 0.000 0.864 261 D CB 2.513 43.142 40.800 -0.285 0.000 1.481 261 D HN 0.512 nan 8.370 nan 0.000 0.509 262 L N 2.208 123.110 121.223 -0.535 0.000 2.319 262 L HA 0.542 4.882 4.340 0.000 0.000 0.281 262 L C -0.963 175.870 176.870 -0.063 0.000 1.005 262 L CA -0.392 54.287 54.840 -0.270 0.000 0.828 262 L CB 0.999 43.032 42.059 -0.042 0.000 1.227 262 L HN 0.381 nan 8.230 nan 0.000 0.415 263 R N 4.723 125.203 120.500 -0.034 0.000 2.724 263 R HA 0.721 5.061 4.340 0.000 0.000 0.284 263 R C 0.031 176.354 176.300 0.039 0.000 1.481 263 R CA -0.029 56.091 56.100 0.035 0.000 1.652 263 R CB 0.956 31.264 30.300 0.012 0.000 1.175 263 R HN 0.968 nan 8.270 nan 0.000 0.613 264 G N -0.079 108.760 108.800 0.065 0.000 2.384 264 G HA2 -0.084 3.876 3.960 0.000 0.000 0.113 264 G HA3 -0.084 3.876 3.960 0.000 0.000 0.113 264 G C -1.096 173.842 174.900 0.063 0.000 1.224 264 G CA -0.685 44.446 45.100 0.051 0.000 1.126 264 G HN 0.149 nan 8.290 nan 0.000 0.461 265 T N 0.695 115.279 114.554 0.050 0.000 2.861 265 T HA 0.622 4.972 4.350 0.000 0.000 0.287 265 T C -1.381 173.358 174.700 0.065 0.000 1.003 265 T CA -0.230 61.904 62.100 0.057 0.000 0.977 265 T CB 1.917 70.807 68.868 0.038 0.000 0.996 265 T HN 1.028 nan 8.240 nan 0.000 0.448 266 L N 3.167 124.444 121.223 0.090 0.000 2.342 266 L HA 0.596 4.936 4.340 0.000 0.000 0.276 266 L C -0.458 176.481 176.870 0.114 0.000 0.997 266 L CA -0.018 54.892 54.840 0.117 0.000 0.838 266 L CB 1.425 43.590 42.059 0.177 0.000 1.224 266 L HN 0.609 nan 8.230 nan 0.000 0.416 267 T N 4.310 118.897 114.554 0.054 0.000 2.795 267 T HA 0.661 5.011 4.350 0.000 0.000 0.282 267 T C -0.909 173.785 174.700 -0.011 0.000 0.980 267 T CA -0.145 61.935 62.100 -0.033 0.000 1.012 267 T CB 0.525 69.361 68.868 -0.053 0.000 0.936 267 T HN 0.803 nan 8.240 nan 0.000 0.457 268 H N -0.214 118.830 119.070 -0.044 0.000 2.980 268 H HA 0.775 5.331 4.556 0.000 0.000 0.367 268 H C 0.183 175.448 175.328 -0.105 0.000 1.206 268 H CA -1.156 54.850 56.048 -0.070 0.000 1.126 268 H CB 0.762 30.495 29.762 -0.048 0.000 1.838 268 H HN 0.686 nan 8.280 nan 0.000 0.552 269 G N 0.417 109.189 108.800 -0.046 0.000 2.641 269 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 269 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 269 G C -0.451 174.571 174.900 0.204 0.000 1.402 269 G CA -1.134 43.869 45.100 -0.163 0.000 1.046 269 G HN 0.501 nan 8.290 nan 0.000 0.565 270 R N 0.168 120.913 120.500 0.409 0.000 2.500 270 R HA 0.303 4.643 4.340 0.000 0.000 0.277 270 R C -0.512 175.884 176.300 0.159 0.000 1.026 270 R CA -0.605 55.655 56.100 0.266 0.000 1.058 270 R CB 0.345 30.769 30.300 0.206 0.000 1.078 270 R HN 0.589 nan 8.270 nan 0.000 0.509 271 D N -0.270 120.172 120.400 0.071 0.000 2.772 271 D HA -0.143 4.497 4.640 0.000 0.000 0.233 271 D C -0.468 175.836 176.300 0.008 0.000 1.143 271 D CA 0.649 54.664 54.000 0.025 0.000 0.700 271 D CB -1.109 39.707 40.800 0.026 0.000 1.076 271 D HN 0.139 nan 8.370 nan 0.000 0.430 272 V N 0.362 120.269 119.914 -0.012 0.000 2.686 272 V HA 0.153 4.273 4.120 0.000 0.000 0.295 272 V C 0.809 176.857 176.094 -0.076 0.000 1.055 272 V CA 0.226 62.502 62.300 -0.039 0.000 1.050 272 V CB 1.759 33.547 31.823 -0.059 0.000 0.984 272 V HN 0.091 nan 8.190 nan 0.000 0.482 273 E N 4.071 124.231 120.200 -0.066 0.000 2.199 273 E HA 0.603 4.953 4.350 0.000 0.000 0.265 273 E C -1.416 175.136 176.600 -0.081 0.000 0.882 273 E CA -0.553 55.800 56.400 -0.078 0.000 0.759 273 E CB 1.534 31.200 29.700 -0.057 0.000 1.148 273 E HN 0.602 nan 8.360 nan 0.000 0.412 274 I N 3.723 124.229 120.570 -0.106 0.000 2.439 274 I HA 0.231 4.401 4.170 0.000 0.000 0.285 274 I C -0.028 176.047 176.117 -0.071 0.000 1.021 274 I CA -0.823 60.427 61.300 -0.084 0.000 1.091 274 I CB 1.540 39.471 38.000 -0.115 0.000 1.242 274 I HN 0.523 nan 8.210 nan 0.000 0.439 275 D N 3.548 123.916 120.400 -0.052 0.000 2.398 275 D HA 0.149 4.789 4.640 0.000 0.000 0.264 275 D C 0.260 176.551 176.300 -0.015 0.000 1.263 275 D CA 0.138 54.109 54.000 -0.048 0.000 1.037 275 D CB 1.100 41.857 40.800 -0.072 0.000 1.101 275 D HN 0.563 nan 8.370 nan 0.000 0.551 276 T N -0.421 114.124 114.554 -0.015 0.000 2.903 276 T HA 0.045 4.395 4.350 0.000 0.000 0.314 276 T C 0.537 175.249 174.700 0.021 0.000 1.078 276 T CA -0.416 61.694 62.100 0.018 0.000 1.114 276 T CB 0.198 69.075 68.868 0.014 0.000 0.987 276 T HN 0.449 nan 8.240 nan 0.000 0.548 277 N N -0.638 118.097 118.700 0.058 0.000 2.735 277 N HA -0.138 4.602 4.740 0.000 0.000 0.248 277 N C -0.491 175.040 175.510 0.034 0.000 1.083 277 N CA 0.508 53.589 53.050 0.051 0.000 0.703 277 N CB -1.775 36.748 38.487 0.060 0.000 1.005 277 N HN 0.601 nan 8.380 nan 0.000 0.550 278 V N 1.141 121.097 119.914 0.071 0.000 2.567 278 V HA 0.437 4.557 4.120 0.000 0.000 0.289 278 V C 0.930 177.007 176.094 -0.029 0.000 1.049 278 V CA -0.340 61.994 62.300 0.057 0.000 0.969 278 V CB 1.796 33.706 31.823 0.145 0.000 0.995 278 V HN 0.098 nan 8.190 nan 0.000 0.471 279 I N 5.425 125.955 120.570 -0.065 0.000 2.436 279 I HA 0.455 4.625 4.170 0.000 0.000 0.289 279 I C -0.928 175.117 176.117 -0.120 0.000 1.010 279 I CA -0.511 60.696 61.300 -0.156 0.000 1.098 279 I CB 1.871 39.818 38.000 -0.089 0.000 1.266 279 I HN 0.300 nan 8.210 nan 0.000 0.434 280 I N 5.728 126.182 120.570 -0.192 0.000 2.378 280 I HA 0.437 4.607 4.170 0.000 0.000 0.291 280 I C -0.144 175.933 176.117 -0.067 0.000 0.992 280 I CA -0.470 60.784 61.300 -0.076 0.000 1.154 280 I CB 1.440 39.436 38.000 -0.008 0.000 1.315 280 I HN 0.627 nan 8.210 nan 0.000 0.448 281 E N 3.147 123.331 120.200 -0.026 0.000 2.288 281 E HA 0.666 5.016 4.350 0.000 0.000 0.268 281 E C 0.300 176.901 176.600 0.001 0.000 0.885 281 E CA -0.646 55.745 56.400 -0.014 0.000 0.767 281 E CB 2.563 32.255 29.700 -0.013 0.000 1.220 281 E HN 0.800 nan 8.360 nan 0.000 0.427 282 G N 2.768 111.572 108.800 0.006 0.000 2.539 282 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 282 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 282 G C -0.587 174.321 174.900 0.014 0.000 1.233 282 G CA -0.573 44.532 45.100 0.008 0.000 0.936 282 G HN 0.543 nan 8.290 nan 0.000 0.571 283 N N 0.331 119.038 118.700 0.011 0.000 2.437 283 N HA 0.525 5.265 4.740 0.000 0.000 0.259 283 N C -0.537 174.982 175.510 0.015 0.000 0.983 283 N CA -0.140 52.918 53.050 0.014 0.000 0.937 283 N CB 1.800 40.291 38.487 0.008 0.000 1.122 283 N HN 0.536 nan 8.380 nan 0.000 0.499 284 V N 1.725 121.653 119.914 0.024 0.000 2.604 284 V HA 0.459 4.579 4.120 0.000 0.000 0.305 284 V C 0.028 176.137 176.094 0.026 0.000 1.043 284 V CA -0.496 61.819 62.300 0.025 0.000 0.888 284 V CB 2.229 34.074 31.823 0.036 0.000 0.995 284 V HN 0.543 nan 8.190 nan 0.000 0.429 285 T N 6.221 120.782 114.554 0.012 0.000 2.792 285 T HA 0.683 5.033 4.350 0.000 0.000 0.280 285 T C -0.675 174.024 174.700 -0.001 0.000 0.990 285 T CA -0.316 61.783 62.100 -0.001 0.000 0.960 285 T CB 0.872 69.728 68.868 -0.019 0.000 0.939 285 T HN 0.363 nan 8.240 nan 0.000 0.439 286 L N 2.643 123.867 121.223 0.003 0.000 2.356 286 L HA 0.650 4.990 4.340 0.000 0.000 0.277 286 L C 1.069 177.910 176.870 -0.047 0.000 0.996 286 L CA -1.020 53.818 54.840 -0.003 0.000 0.822 286 L CB 1.709 43.785 42.059 0.028 0.000 1.256 286 L HN 0.762 nan 8.230 nan 0.000 0.413 287 G N 0.534 109.290 108.800 -0.072 0.000 2.489 287 G HA2 0.194 4.154 3.960 0.000 0.000 0.271 287 G HA3 0.194 4.154 3.960 0.000 0.000 0.271 287 G C -0.393 174.402 174.900 -0.175 0.000 1.427 287 G CA -0.399 44.604 45.100 -0.162 0.000 1.057 287 G HN 0.638 nan 8.290 nan 0.000 0.532 288 H N -1.043 118.037 119.070 0.017 0.000 2.732 288 H HA 0.342 4.898 4.556 0.000 0.000 0.351 288 H C 0.698 176.030 175.328 0.008 0.000 1.090 288 H CA 0.313 56.371 56.048 0.016 0.000 1.431 288 H CB 0.536 30.303 29.762 0.009 0.000 1.447 288 H HN 0.573 nan 8.280 nan 0.000 0.582 289 R N -0.400 120.176 120.500 0.127 0.000 3.758 289 R HA -0.170 4.170 4.340 0.000 0.000 0.299 289 R C -0.792 175.525 176.300 0.028 0.000 1.182 289 R CA 0.211 56.348 56.100 0.061 0.000 0.809 289 R CB -2.051 28.284 30.300 0.058 0.000 1.249 289 R HN 0.241 nan 8.270 nan 0.000 0.497 290 V N 1.485 121.410 119.914 0.018 0.000 2.637 290 V HA 0.054 4.174 4.120 0.000 0.000 0.296 290 V C 0.850 176.937 176.094 -0.013 0.000 1.046 290 V CA 0.546 62.846 62.300 0.001 0.000 1.066 290 V CB 1.226 33.047 31.823 -0.003 0.000 0.968 290 V HN 0.112 nan 8.190 nan 0.000 0.483 291 K N 5.912 126.300 120.400 -0.019 0.000 2.323 291 K HA 0.647 4.967 4.320 0.000 0.000 0.259 291 K C -1.109 175.468 176.600 -0.039 0.000 0.947 291 K CA -0.446 55.822 56.287 -0.031 0.000 0.819 291 K CB 2.056 34.537 32.500 -0.032 0.000 1.109 291 K HN 0.491 nan 8.250 nan 0.000 0.429 292 I N 2.181 122.723 120.570 -0.046 0.000 2.382 292 I HA 0.250 4.420 4.170 0.000 0.000 0.286 292 I C 0.696 176.766 176.117 -0.079 0.000 1.002 292 I CA -0.665 60.603 61.300 -0.053 0.000 1.135 292 I CB 1.842 39.825 38.000 -0.028 0.000 1.288 292 I HN 0.687 nan 8.210 nan 0.000 0.448 293 G N 3.291 112.022 108.800 -0.114 0.000 2.616 293 G HA2 0.200 4.160 3.960 0.000 0.000 0.268 293 G HA3 0.200 4.160 3.960 0.000 0.000 0.268 293 G C 0.041 174.814 174.900 -0.211 0.000 1.213 293 G CA -0.237 44.768 45.100 -0.158 0.000 0.926 293 G HN 0.482 nan 8.290 nan 0.000 0.523 294 T N -1.160 113.231 114.554 -0.270 0.000 2.937 294 T HA 0.366 4.716 4.350 0.000 0.000 0.316 294 T C 1.727 176.095 174.700 -0.554 0.000 1.079 294 T CA 1.811 63.718 62.100 -0.322 0.000 1.131 294 T CB -0.080 68.622 68.868 -0.275 0.000 1.000 294 T HN 2.025 nan 8.240 nan 0.000 0.549 295 G N 2.619 111.229 108.800 -0.316 0.000 2.196 295 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 295 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 295 G C 0.641 175.484 174.900 -0.093 0.000 0.975 295 G CA 0.233 45.217 45.100 -0.193 0.000 0.648 295 G HN 0.985 nan 8.290 nan 0.000 0.538 296 C N -0.112 119.111 119.300 -0.127 0.000 2.689 296 C HA 0.535 4.995 4.460 0.000 0.000 0.409 296 C C 1.002 175.986 174.990 -0.010 0.000 1.293 296 C CA -0.267 58.716 59.018 -0.058 0.000 2.136 296 C CB 1.054 28.752 27.740 -0.070 0.000 2.719 296 C HN 0.429 nan 8.230 nan 0.000 0.644 297 V N 4.391 124.309 119.914 0.006 0.000 2.443 297 V HA 0.478 4.598 4.120 0.000 0.000 0.293 297 V C -0.256 175.841 176.094 0.006 0.000 1.021 297 V CA -0.109 62.195 62.300 0.007 0.000 0.848 297 V CB 1.173 33.009 31.823 0.022 0.000 0.998 297 V HN 0.667 nan 8.190 nan 0.000 0.424 298 I N 4.768 125.339 120.570 0.002 0.000 2.410 298 I HA 0.548 4.718 4.170 0.000 0.000 0.286 298 I C -0.374 175.746 176.117 0.003 0.000 1.009 298 I CA -0.553 60.750 61.300 0.005 0.000 1.111 298 I CB 1.867 39.875 38.000 0.012 0.000 1.262 298 I HN 0.526 nan 8.210 nan 0.000 0.443 299 K N 5.995 126.397 120.400 0.004 0.000 2.345 299 K HA 0.371 4.691 4.320 0.000 0.000 0.255 299 K C -0.334 176.268 176.600 0.003 0.000 0.934 299 K CA -0.547 55.742 56.287 0.003 0.000 0.801 299 K CB 1.068 33.570 32.500 0.002 0.000 1.137 299 K HN 0.546 nan 8.250 nan 0.000 0.424 300 N N 1.982 120.685 118.700 0.004 0.000 2.678 300 N HA -0.161 4.579 4.740 0.000 0.000 0.268 300 N C -1.527 173.983 175.510 0.001 0.000 1.010 300 N CA 1.170 54.222 53.050 0.003 0.000 0.784 300 N CB -0.805 37.682 38.487 0.001 0.000 0.905 300 N HN 0.523 nan 8.380 nan 0.000 0.552 301 S N -0.967 114.734 115.700 0.003 0.000 2.588 301 S HA 0.654 5.124 4.470 0.000 0.000 0.275 301 S C -0.170 174.430 174.600 -0.001 0.000 1.130 301 S CA -0.756 57.444 58.200 -0.000 0.000 0.855 301 S CB 3.048 66.247 63.200 -0.001 0.000 1.116 301 S HN 0.016 nan 8.310 nan 0.000 0.472 302 V N 2.899 122.810 119.914 -0.005 0.000 2.409 302 V HA 0.510 4.630 4.120 0.000 0.000 0.291 302 V C -1.008 175.080 176.094 -0.009 0.000 1.020 302 V CA -0.579 61.716 62.300 -0.008 0.000 0.848 302 V CB 1.221 33.037 31.823 -0.011 0.000 0.990 302 V HN 0.679 nan 8.190 nan 0.000 0.430 303 I N 4.333 124.897 120.570 -0.010 0.000 2.382 303 I HA 0.484 4.654 4.170 0.000 0.000 0.286 303 I C 0.909 177.017 176.117 -0.015 0.000 1.002 303 I CA -0.063 61.230 61.300 -0.010 0.000 1.135 303 I CB 1.280 39.276 38.000 -0.007 0.000 1.288 303 I HN 0.678 nan 8.210 nan 0.000 0.448 304 G N 4.719 113.512 108.800 -0.011 0.000 2.651 304 G HA2 0.180 4.140 3.960 0.000 0.000 0.260 304 G HA3 0.180 4.140 3.960 0.000 0.000 0.260 304 G C -0.179 174.719 174.900 -0.004 0.000 1.216 304 G CA -0.404 44.690 45.100 -0.010 0.000 0.913 304 G HN 0.555 nan 8.290 nan 0.000 0.535 305 D N 0.311 120.716 120.400 0.008 0.000 2.478 305 D HA 0.065 4.705 4.640 0.000 0.000 0.234 305 D C 0.694 177.013 176.300 0.031 0.000 1.154 305 D CA 0.639 54.660 54.000 0.036 0.000 0.874 305 D CB 0.487 41.337 40.800 0.083 0.000 1.198 305 D HN 0.497 nan 8.370 nan 0.000 0.455 306 D N -0.857 119.565 120.400 0.037 0.000 3.077 306 D HA -0.206 4.434 4.640 0.000 0.000 0.217 306 D C -0.081 176.225 176.300 0.011 0.000 1.162 306 D CA 0.553 54.567 54.000 0.023 0.000 0.943 306 D CB -1.462 39.351 40.800 0.022 0.000 1.122 306 D HN 0.341 nan 8.370 nan 0.000 0.413 307 C N 1.121 120.425 119.300 0.007 0.000 2.689 307 C HA 0.229 4.689 4.460 0.000 0.000 0.409 307 C C 0.985 175.973 174.990 -0.004 0.000 1.293 307 C CA -0.063 58.956 59.018 0.002 0.000 2.136 307 C CB 0.384 28.123 27.740 -0.002 0.000 2.719 307 C HN 0.100 nan 8.230 nan 0.000 0.644 308 E N 2.160 122.357 120.200 -0.006 0.000 2.216 308 E HA 0.381 4.731 4.350 0.000 0.000 0.260 308 E C -1.113 175.474 176.600 -0.022 0.000 0.880 308 E CA -0.401 55.989 56.400 -0.016 0.000 0.765 308 E CB 1.140 30.831 29.700 -0.015 0.000 1.174 308 E HN 0.388 nan 8.360 nan 0.000 0.417 309 I N 2.669 123.216 120.570 -0.039 0.000 2.307 309 I HA 0.203 4.373 4.170 0.000 0.000 0.287 309 I C 0.477 176.543 176.117 -0.086 0.000 1.054 309 I CA -0.374 60.894 61.300 -0.055 0.000 1.218 309 I CB 0.401 38.371 38.000 -0.050 0.000 1.398 309 I HN 0.347 nan 8.210 nan 0.000 0.475 310 S N 7.903 123.544 115.700 -0.098 0.000 2.596 310 S HA 0.275 4.745 4.470 0.000 0.000 0.260 310 S C -2.148 172.321 174.600 -0.218 0.000 1.336 310 S CA -0.645 57.471 58.200 -0.140 0.000 0.993 310 S CB 0.195 63.321 63.200 -0.123 0.000 0.923 310 S HN 0.411 nan 8.310 nan 0.000 0.567 311 P HA -0.008 nan 4.420 nan 0.000 0.266 311 P C -0.694 176.295 177.300 -0.517 0.000 1.186 311 P CA 0.528 63.323 63.100 -0.508 0.000 0.767 311 P CB -0.191 31.187 31.700 -0.537 0.000 0.820 312 Y N -1.499 118.675 120.300 -0.210 0.000 3.168 312 Y HA -0.225 4.325 4.550 0.000 0.000 0.207 312 Y C 0.212 176.046 175.900 -0.109 0.000 1.280 312 Y CA 0.164 58.170 58.100 -0.158 0.000 1.235 312 Y CB -2.552 35.773 38.460 -0.225 0.000 1.370 312 Y HN 0.239 nan 8.280 nan 0.000 0.537 313 T N 0.472 115.014 114.554 -0.020 0.000 2.829 313 T HA 0.685 5.035 4.350 0.000 0.000 0.280 313 T C -0.160 174.555 174.700 0.025 0.000 0.999 313 T CA -0.749 61.352 62.100 0.001 0.000 0.983 313 T CB 2.157 70.990 68.868 -0.057 0.000 0.968 313 T HN 0.018 nan 8.240 nan 0.000 0.446 314 V N 3.825 123.767 119.914 0.046 0.000 2.448 314 V HA 0.639 4.759 4.120 0.000 0.000 0.295 314 V C -0.578 175.532 176.094 0.026 0.000 1.025 314 V CA -0.611 61.715 62.300 0.043 0.000 0.859 314 V CB 1.824 33.685 31.823 0.064 0.000 0.988 314 V HN 0.713 nan 8.190 nan 0.000 0.431 315 V N 4.316 124.239 119.914 0.015 0.000 2.638 315 V HA 0.606 4.726 4.120 0.000 0.000 0.306 315 V C -0.561 175.537 176.094 0.007 0.000 1.052 315 V CA -0.587 61.717 62.300 0.007 0.000 0.885 315 V CB 1.951 33.773 31.823 -0.001 0.000 0.999 315 V HN 0.963 nan 8.190 nan 0.000 0.424 316 E N 2.962 123.166 120.200 0.005 0.000 2.290 316 E HA 0.348 4.698 4.350 0.000 0.000 0.274 316 E C -0.921 175.679 176.600 0.000 0.000 0.889 316 E CA -0.531 55.871 56.400 0.004 0.000 0.760 316 E CB 1.501 31.206 29.700 0.007 0.000 1.206 316 E HN 0.758 nan 8.360 nan 0.000 0.419 317 D N 1.562 121.961 120.400 -0.001 0.000 2.701 317 D HA -0.213 4.427 4.640 0.000 0.000 0.235 317 D C -0.856 175.440 176.300 -0.006 0.000 1.155 317 D CA 1.349 55.347 54.000 -0.004 0.000 0.649 317 D CB -0.894 39.904 40.800 -0.004 0.000 1.050 317 D HN 0.461 nan 8.370 nan 0.000 0.425 318 A N 0.609 123.424 122.820 -0.007 0.000 2.299 318 A HA 0.663 4.983 4.320 0.000 0.000 0.332 318 A C 0.193 177.770 177.584 -0.011 0.000 1.131 318 A CA -0.563 51.467 52.037 -0.011 0.000 0.844 318 A CB 1.659 20.651 19.000 -0.013 0.000 1.251 318 A HN 0.164 nan 8.150 nan 0.000 0.486 319 N N 0.902 119.594 118.700 -0.013 0.000 2.480 319 N HA 0.443 5.183 4.740 0.000 0.000 0.289 319 N C -2.276 173.226 175.510 -0.013 0.000 1.073 319 N CA -0.279 52.764 53.050 -0.012 0.000 0.885 319 N CB 1.183 39.663 38.487 -0.011 0.000 1.421 319 N HN 0.391 nan 8.380 nan 0.000 0.503 320 L N 2.602 123.818 121.223 -0.012 0.000 2.305 320 L HA 0.621 4.961 4.340 0.000 0.000 0.284 320 L C 0.854 177.720 176.870 -0.007 0.000 1.013 320 L CA -0.390 54.444 54.840 -0.011 0.000 0.819 320 L CB 1.349 43.401 42.059 -0.012 0.000 1.227 320 L HN 0.594 nan 8.230 nan 0.000 0.417 321 A N 2.766 125.583 122.820 -0.005 0.000 2.262 321 A HA 0.769 5.089 4.320 0.000 0.000 0.273 321 A C 0.488 178.074 177.584 0.002 0.000 1.202 321 A CA 0.159 52.196 52.037 -0.001 0.000 0.811 321 A CB -0.049 18.951 19.000 0.001 0.000 1.159 321 A HN 0.826 nan 8.150 nan 0.000 0.505 322 A N -2.152 120.672 122.820 0.006 0.000 2.448 322 A HA 0.524 4.844 4.320 0.000 0.000 0.239 322 A C 1.345 178.935 177.584 0.010 0.000 1.080 322 A CA 0.798 52.841 52.037 0.011 0.000 0.779 322 A CB -0.883 18.127 19.000 0.017 0.000 1.026 322 A HN 2.666 nan 8.150 nan 0.000 0.499 323 A N -0.485 122.342 122.820 0.012 0.000 2.816 323 A HA -0.186 4.134 4.320 0.000 0.000 0.270 323 A C 0.663 178.255 177.584 0.014 0.000 1.413 323 A CA 0.926 52.969 52.037 0.010 0.000 0.866 323 A CB -2.755 16.251 19.000 0.009 0.000 1.032 323 A HN 1.265 nan 8.150 nan 0.000 0.642 324 C N 0.355 119.663 119.300 0.014 0.000 2.520 324 C HA 0.730 5.190 4.460 0.000 0.000 0.376 324 C C 1.076 176.084 174.990 0.031 0.000 1.268 324 C CA 0.490 59.521 59.018 0.022 0.000 2.414 324 C CB 0.979 28.724 27.740 0.009 0.000 2.521 324 C HN 1.128 nan 8.230 nan 0.000 0.618 325 T N 0.864 115.460 114.554 0.071 0.000 2.881 325 T HA 0.707 5.057 4.350 0.000 0.000 0.291 325 T C -0.864 173.890 174.700 0.089 0.000 0.990 325 T CA -0.423 61.738 62.100 0.102 0.000 0.976 325 T CB 0.848 69.809 68.868 0.154 0.000 0.970 325 T HN 0.758 nan 8.240 nan 0.000 0.438 326 I N -0.373 120.196 120.570 -0.001 0.000 2.828 326 I HA 0.897 5.067 4.170 0.000 0.000 0.302 326 I C 0.344 176.411 176.117 -0.084 0.000 1.101 326 I CA -0.726 60.523 61.300 -0.086 0.000 1.031 326 I CB 1.781 39.731 38.000 -0.083 0.000 1.231 326 I HN 1.215 nan 8.210 nan 0.000 0.427 327 G N 3.854 112.579 108.800 -0.126 0.000 2.698 327 G HA2 -0.098 3.862 3.960 0.000 0.000 0.225 327 G HA3 -0.098 3.862 3.960 0.000 0.000 0.225 327 G C -3.091 171.740 174.900 -0.115 0.000 1.345 327 G CA -0.403 44.621 45.100 -0.126 0.000 0.871 327 G HN 0.724 nan 8.290 nan 0.000 0.540 328 P HA 0.513 nan 4.420 nan 0.000 0.276 328 P C 0.190 177.333 177.300 -0.261 0.000 1.252 328 P CA 0.243 63.142 63.100 -0.334 0.000 0.802 328 P CB 0.121 31.494 31.700 -0.545 0.000 1.035 329 F N -3.537 116.407 119.950 -0.010 0.000 3.080 329 F HA -0.188 4.339 4.527 0.000 0.000 0.292 329 F C 0.678 176.456 175.800 -0.035 0.000 0.891 329 F CA 0.651 58.657 58.000 0.010 0.000 1.086 329 F CB -2.499 36.453 39.000 -0.080 0.000 1.095 329 F HN 0.413 nan 8.300 nan 0.000 0.633 330 A N 0.355 123.214 122.820 0.064 0.000 2.295 330 A HA 0.880 5.200 4.320 0.000 0.000 0.318 330 A C 0.339 177.961 177.584 0.063 0.000 1.134 330 A CA -0.638 51.416 52.037 0.028 0.000 0.827 330 A CB 1.283 20.253 19.000 -0.051 0.000 1.136 330 A HN 0.255 nan 8.150 nan 0.000 0.493 331 R N 2.280 122.815 120.500 0.058 0.000 2.521 331 R HA 0.378 4.718 4.340 0.000 0.000 0.295 331 R C -1.969 174.352 176.300 0.035 0.000 1.183 331 R CA -0.269 55.870 56.100 0.065 0.000 0.957 331 R CB 0.384 30.744 30.300 0.101 0.000 1.171 331 R HN 0.736 nan 8.270 nan 0.000 0.494 332 L N 5.049 126.282 121.223 0.016 0.000 2.272 332 L HA 0.571 4.911 4.340 0.000 0.000 0.289 332 L C 0.944 177.819 176.870 0.007 0.000 1.032 332 L CA -0.712 54.127 54.840 -0.002 0.000 0.810 332 L CB 1.448 43.497 42.059 -0.017 0.000 1.205 332 L HN 0.315 nan 8.230 nan 0.000 0.422 333 R N 2.692 123.195 120.500 0.006 0.000 2.705 333 R HA 0.474 4.814 4.340 0.000 0.000 0.246 333 R C -2.406 173.894 176.300 -0.001 0.000 1.142 333 R CA -1.981 54.125 56.100 0.011 0.000 1.114 333 R CB 0.625 30.941 30.300 0.027 0.000 1.256 333 R HN 0.277 nan 8.270 nan 0.000 0.536 334 P HA -0.032 nan 4.420 nan 0.000 0.261 334 P C 0.284 177.578 177.300 -0.009 0.000 1.183 334 P CA 1.234 64.332 63.100 -0.004 0.000 0.761 334 P CB 0.347 32.045 31.700 -0.003 0.000 0.785 335 G N 2.311 111.104 108.800 -0.012 0.000 2.176 335 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 335 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 335 G C 0.389 175.275 174.900 -0.023 0.000 0.986 335 G CA -0.098 44.992 45.100 -0.016 0.000 0.643 335 G HN 0.824 nan 8.290 nan 0.000 0.522 336 A N 0.322 123.126 122.820 -0.026 0.000 2.492 336 A HA 0.596 4.916 4.320 0.000 0.000 0.254 336 A C 0.326 177.892 177.584 -0.029 0.000 1.091 336 A CA 1.076 53.092 52.037 -0.035 0.000 0.768 336 A CB 0.367 19.346 19.000 -0.036 0.000 1.028 336 A HN 0.718 nan 8.150 nan 0.000 0.498 337 E N 2.410 122.591 120.200 -0.031 0.000 2.263 337 E HA 0.554 4.904 4.350 0.000 0.000 0.268 337 E C -1.978 174.606 176.600 -0.026 0.000 0.884 337 E CA -0.624 55.761 56.400 -0.024 0.000 0.766 337 E CB 1.050 30.738 29.700 -0.019 0.000 1.196 337 E HN 0.500 nan 8.360 nan 0.000 0.416 338 L N 4.547 125.757 121.223 -0.022 0.000 2.341 338 L HA 0.466 4.806 4.340 0.000 0.000 0.278 338 L C -0.373 176.490 176.870 -0.011 0.000 1.005 338 L CA -0.386 54.442 54.840 -0.019 0.000 0.818 338 L CB 1.528 43.574 42.059 -0.022 0.000 1.259 338 L HN 0.572 nan 8.230 nan 0.000 0.418 339 L N 0.872 122.091 121.223 -0.007 0.000 2.448 339 L HA 0.409 4.749 4.340 0.000 0.000 0.258 339 L C 0.670 177.542 176.870 0.003 0.000 1.104 339 L CA -0.915 53.924 54.840 -0.002 0.000 0.800 339 L CB 0.772 42.831 42.059 -0.000 0.000 1.241 339 L HN 0.614 nan 8.230 nan 0.000 0.472 340 E N 0.308 120.511 120.200 0.005 0.000 2.708 340 E HA -0.033 4.317 4.350 0.000 0.000 0.260 340 E C 0.952 177.559 176.600 0.011 0.000 0.937 340 E CA 1.026 57.430 56.400 0.008 0.000 0.953 340 E CB 0.175 29.880 29.700 0.008 0.000 0.915 340 E HN 0.752 nan 8.360 nan 0.000 0.487 341 G N 2.440 111.248 108.800 0.013 0.000 2.189 341 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 341 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 341 G C 0.368 175.287 174.900 0.031 0.000 0.975 341 G CA 0.249 45.359 45.100 0.018 0.000 0.644 341 G HN 0.899 nan 8.290 nan 0.000 0.537 342 A N -0.308 122.530 122.820 0.029 0.000 2.425 342 A HA 0.591 4.911 4.320 0.000 0.000 0.242 342 A C 0.145 177.777 177.584 0.080 0.000 1.077 342 A CA 1.019 53.078 52.037 0.037 0.000 0.781 342 A CB 0.392 19.397 19.000 0.008 0.000 1.020 342 A HN 1.657 nan 8.150 nan 0.000 0.494 343 H N -0.515 118.531 119.070 -0.040 0.000 2.679 343 H HA 0.617 5.173 4.556 0.000 0.000 0.360 343 H C -1.687 173.599 175.328 -0.069 0.000 1.105 343 H CA -0.573 55.442 56.048 -0.054 0.000 1.196 343 H CB 1.693 31.422 29.762 -0.056 0.000 1.636 343 H HN 0.393 nan 8.280 nan 0.000 0.531 344 V N 5.401 124.865 119.914 -0.750 0.000 2.443 344 V HA 0.533 4.653 4.120 0.000 0.000 0.293 344 V C 0.865 176.495 176.094 -0.773 0.000 1.021 344 V CA -0.001 61.932 62.300 -0.612 0.000 0.848 344 V CB 1.294 32.950 31.823 -0.277 0.000 0.998 344 V HN 1.034 nan 8.190 nan 0.000 0.424 345 G N 3.882 112.288 108.800 -0.655 0.000 2.582 345 G HA2 0.225 4.185 3.960 0.000 0.000 0.232 345 G HA3 0.225 4.185 3.960 0.000 0.000 0.232 345 G C 0.042 174.797 174.900 -0.242 0.000 1.458 345 G CA -0.751 44.122 45.100 -0.378 0.000 1.062 345 G HN 0.819 nan 8.290 nan 0.000 0.566 346 N N -1.307 117.241 118.700 -0.254 0.000 2.529 346 N HA 0.231 4.971 4.740 0.000 0.000 0.278 346 N C -0.850 174.379 175.510 -0.468 0.000 1.146 346 N CA -0.376 52.362 53.050 -0.520 0.000 0.980 346 N CB 0.810 38.756 38.487 -0.901 0.000 1.124 346 N HN 0.340 nan 8.380 nan 0.000 0.458 347 F N -1.955 118.091 119.950 0.161 0.000 3.091 347 F HA -0.183 4.344 4.527 0.000 0.000 0.288 347 F C -0.776 175.073 175.800 0.081 0.000 0.907 347 F CA -0.292 57.767 58.000 0.100 0.000 1.028 347 F CB -2.343 36.691 39.000 0.056 0.000 1.022 347 F HN 0.228 nan 8.300 nan 0.000 0.665 348 V N -0.054 119.941 119.914 0.134 0.000 2.581 348 V HA 0.598 4.718 4.120 0.000 0.000 0.303 348 V C 0.148 176.289 176.094 0.078 0.000 1.041 348 V CA -1.032 61.315 62.300 0.080 0.000 0.907 348 V CB 2.334 34.141 31.823 -0.025 0.000 0.994 348 V HN 0.302 nan 8.190 nan 0.000 0.442 349 E N 4.101 124.354 120.200 0.089 0.000 2.222 349 E HA 0.701 5.052 4.350 0.000 0.000 0.267 349 E C -1.504 175.068 176.600 -0.047 0.000 0.884 349 E CA -0.736 55.717 56.400 0.088 0.000 0.764 349 E CB 1.898 31.744 29.700 0.243 0.000 1.169 349 E HN 0.659 nan 8.360 nan 0.000 0.413 350 M N 3.663 123.223 119.600 -0.067 0.000 2.327 350 M HA 0.394 4.874 4.480 0.000 0.000 0.298 350 M C -0.984 175.258 176.300 -0.097 0.000 1.065 350 M CA -0.717 54.493 55.300 -0.150 0.000 0.916 350 M CB 2.388 34.922 32.600 -0.110 0.000 1.630 350 M HN 0.270 nan 8.290 nan 0.000 0.442 351 K N 2.885 123.201 120.400 -0.139 0.000 2.535 351 K HA 0.333 4.653 4.320 0.000 0.000 0.250 351 K C -0.956 175.608 176.600 -0.061 0.000 0.948 351 K CA -0.470 55.786 56.287 -0.051 0.000 0.796 351 K CB 1.509 34.026 32.500 0.030 0.000 1.216 351 K HN 0.692 nan 8.250 nan 0.000 0.432 352 K N 0.894 121.273 120.400 -0.035 0.000 3.490 352 K HA -0.229 4.091 4.320 0.000 0.000 0.273 352 K C -1.169 175.405 176.600 -0.043 0.000 0.916 352 K CA 0.968 57.237 56.287 -0.029 0.000 0.718 352 K CB -1.187 31.305 32.500 -0.013 0.000 1.477 352 K HN 0.642 nan 8.250 nan 0.000 0.452 353 A N 1.379 124.166 122.820 -0.056 0.000 2.520 353 A HA 0.673 4.993 4.320 0.000 0.000 0.298 353 A C -0.900 176.654 177.584 -0.051 0.000 1.051 353 A CA -0.849 51.150 52.037 -0.064 0.000 0.690 353 A CB 1.608 20.540 19.000 -0.112 0.000 1.281 353 A HN 0.382 nan 8.150 nan 0.000 0.402 354 R N 1.649 122.125 120.500 -0.040 0.000 2.437 354 R HA 0.682 5.022 4.340 0.000 0.000 0.310 354 R C -1.902 174.380 176.300 -0.032 0.000 0.955 354 R CA -0.590 55.491 56.100 -0.031 0.000 0.851 354 R CB 1.214 31.503 30.300 -0.019 0.000 1.161 354 R HN 0.632 nan 8.270 nan 0.000 0.446 355 L N 4.459 125.663 121.223 -0.032 0.000 2.305 355 L HA 0.572 4.912 4.340 0.000 0.000 0.284 355 L C 0.146 177.007 176.870 -0.016 0.000 1.013 355 L CA -0.002 54.820 54.840 -0.029 0.000 0.819 355 L CB 1.552 43.587 42.059 -0.040 0.000 1.227 355 L HN 0.842 nan 8.230 nan 0.000 0.417 356 G N 3.584 112.379 108.800 -0.008 0.000 2.683 356 G HA2 0.127 4.087 3.960 0.000 0.000 0.260 356 G HA3 0.127 4.087 3.960 0.000 0.000 0.260 356 G C -0.548 174.355 174.900 0.005 0.000 1.238 356 G CA -0.755 44.344 45.100 -0.000 0.000 0.934 356 G HN 0.678 nan 8.290 nan 0.000 0.534 357 K N 0.166 120.570 120.400 0.007 0.000 2.453 357 K HA 0.268 4.588 4.320 0.000 0.000 0.280 357 K C 1.185 177.794 176.600 0.016 0.000 1.045 357 K CA 0.859 57.153 56.287 0.011 0.000 1.059 357 K CB 0.291 32.797 32.500 0.010 0.000 0.901 357 K HN 1.039 nan 8.250 nan 0.000 0.475 358 G N 2.228 111.040 108.800 0.019 0.000 2.168 358 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 358 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 358 G C 0.005 174.923 174.900 0.031 0.000 0.997 358 G CA 0.347 45.461 45.100 0.024 0.000 0.708 358 G HN 0.540 nan 8.290 nan 0.000 0.520 359 S N -0.047 115.670 115.700 0.027 0.000 2.610 359 S HA 0.635 5.105 4.470 0.000 0.000 0.273 359 S C 0.281 174.902 174.600 0.034 0.000 1.274 359 S CA -0.246 57.969 58.200 0.025 0.000 1.023 359 S CB 1.354 64.559 63.200 0.009 0.000 0.962 359 S HN 0.470 nan 8.310 nan 0.000 0.523 360 K N 1.026 121.445 120.400 0.031 0.000 2.427 360 K HA 0.694 5.014 4.320 0.000 0.000 0.252 360 K C -1.294 175.296 176.600 -0.016 0.000 0.931 360 K CA -0.785 55.532 56.287 0.050 0.000 0.793 360 K CB 2.113 34.678 32.500 0.110 0.000 1.211 360 K HN 0.549 nan 8.250 nan 0.000 0.426 361 A N 1.543 124.314 122.820 -0.081 0.000 2.815 361 A HA 0.439 4.759 4.320 0.000 0.000 0.318 361 A C 0.625 178.075 177.584 -0.224 0.000 1.186 361 A CA -0.618 51.352 52.037 -0.112 0.000 0.754 361 A CB 0.465 19.403 19.000 -0.104 0.000 1.151 361 A HN 0.908 nan 8.150 nan 0.000 0.452 362 G N 0.670 109.297 108.800 -0.288 0.000 2.623 362 G HA2 0.316 4.276 3.960 0.000 0.000 0.214 362 G HA3 0.316 4.276 3.960 0.000 0.000 0.214 362 G C 0.538 174.979 174.900 -0.765 0.000 1.138 362 G CA 0.635 45.358 45.100 -0.630 0.000 0.794 362 G HN 0.886 nan 8.290 nan 0.000 0.535 363 H N -2.196 116.885 119.070 0.018 0.000 3.112 363 H HA 0.222 4.778 4.556 0.000 0.000 0.347 363 H C -0.398 174.991 175.328 0.101 0.000 1.188 363 H CA -1.382 54.705 56.048 0.065 0.000 1.240 363 H CB 0.516 30.335 29.762 0.095 0.000 1.920 363 H HN -0.082 nan 8.280 nan 0.000 0.535 364 L N 1.118 122.530 121.223 0.315 0.000 3.895 364 L HA -0.213 4.127 4.340 0.000 0.000 0.511 364 L C -0.638 176.336 176.870 0.172 0.000 1.222 364 L CA 0.887 55.878 54.840 0.251 0.000 0.739 364 L CB -1.649 40.533 42.059 0.204 0.000 1.425 364 L HN 0.769 nan 8.230 nan 0.000 0.817 365 T N -1.095 113.554 114.554 0.158 0.000 2.903 365 T HA 0.565 4.915 4.350 0.000 0.000 0.299 365 T C -1.286 173.511 174.700 0.161 0.000 1.093 365 T CA -0.660 61.517 62.100 0.129 0.000 1.002 365 T CB 2.245 71.157 68.868 0.073 0.000 1.127 365 T HN 0.140 nan 8.240 nan 0.000 0.488 366 Y N 2.456 122.777 120.300 0.035 0.000 2.361 366 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 366 Y C -1.762 174.151 175.900 0.022 0.000 0.965 366 Y CA -1.194 56.923 58.100 0.029 0.000 1.091 366 Y CB 0.840 39.319 38.460 0.031 0.000 1.182 366 Y HN 0.486 nan 8.280 nan 0.000 0.450 367 L N 7.070 127.874 121.223 -0.698 0.000 2.345 367 L HA 0.711 5.051 4.340 0.000 0.000 0.274 367 L C -0.010 176.386 176.870 -0.790 0.000 0.999 367 L CA -0.801 53.715 54.840 -0.540 0.000 0.849 367 L CB 1.577 43.478 42.059 -0.263 0.000 1.220 367 L HN 0.903 nan 8.230 nan 0.000 0.422 368 G N 0.740 109.138 108.800 -0.670 0.000 2.590 368 G HA2 0.444 4.404 3.960 0.000 0.000 0.310 368 G HA3 0.444 4.404 3.960 0.000 0.000 0.310 368 G C -0.553 174.317 174.900 -0.050 0.000 1.347 368 G CA -0.293 44.613 45.100 -0.324 0.000 0.963 368 G HN 0.656 nan 8.290 nan 0.000 0.494 369 D N -0.647 119.738 120.400 -0.024 0.000 2.737 369 D HA -0.120 4.520 4.640 0.000 0.000 0.238 369 D C 0.448 176.757 176.300 0.014 0.000 1.157 369 D CA 1.569 55.577 54.000 0.014 0.000 0.694 369 D CB -0.834 39.999 40.800 0.056 0.000 1.021 369 D HN 0.923 nan 8.370 nan 0.000 0.420 370 A N 0.912 123.722 122.820 -0.017 0.000 2.498 370 A HA 0.673 4.993 4.320 0.000 0.000 0.298 370 A C -0.499 177.076 177.584 -0.014 0.000 1.075 370 A CA -0.726 51.304 52.037 -0.012 0.000 0.714 370 A CB 1.876 20.855 19.000 -0.035 0.000 1.299 370 A HN 0.088 nan 8.150 nan 0.000 0.407 371 E N 1.065 121.263 120.200 -0.003 0.000 2.216 371 E HA 0.545 4.895 4.350 0.000 0.000 0.260 371 E C -1.463 175.135 176.600 -0.003 0.000 0.880 371 E CA -0.144 56.253 56.400 -0.004 0.000 0.765 371 E CB 2.018 31.721 29.700 0.005 0.000 1.174 371 E HN 0.538 nan 8.360 nan 0.000 0.417 372 I N 2.200 122.765 120.570 -0.009 0.000 2.436 372 I HA 0.349 4.519 4.170 0.000 0.000 0.289 372 I C 0.885 177.001 176.117 -0.002 0.000 1.010 372 I CA -0.815 60.481 61.300 -0.007 0.000 1.098 372 I CB 1.823 39.812 38.000 -0.018 0.000 1.266 372 I HN 0.567 nan 8.210 nan 0.000 0.434 373 G N 4.338 113.141 108.800 0.005 0.000 2.529 373 G HA2 0.128 4.088 3.960 0.000 0.000 0.277 373 G HA3 0.128 4.088 3.960 0.000 0.000 0.277 373 G C -0.424 174.482 174.900 0.010 0.000 1.383 373 G CA -0.333 44.772 45.100 0.009 0.000 1.050 373 G HN 0.567 nan 8.290 nan 0.000 0.526 374 D N -0.798 119.611 120.400 0.014 0.000 2.253 374 D HA 0.194 4.834 4.640 0.000 0.000 0.249 374 D C 0.666 176.981 176.300 0.025 0.000 1.049 374 D CA -0.240 53.770 54.000 0.017 0.000 0.929 374 D CB 1.025 41.834 40.800 0.015 0.000 1.176 374 D HN 0.438 nan 8.370 nan 0.000 0.437 375 N N -0.348 118.369 118.700 0.028 0.000 2.735 375 N HA -0.179 4.561 4.740 0.000 0.000 0.248 375 N C -1.548 173.993 175.510 0.052 0.000 1.083 375 N CA 0.288 53.362 53.050 0.039 0.000 0.703 375 N CB -0.957 37.553 38.487 0.038 0.000 1.005 375 N HN 0.158 nan 8.380 nan 0.000 0.550 376 V N 0.702 120.640 119.914 0.040 0.000 2.532 376 V HA 0.432 4.552 4.120 0.000 0.000 0.295 376 V C 0.464 176.572 176.094 0.024 0.000 1.041 376 V CA -0.839 61.483 62.300 0.036 0.000 0.926 376 V CB 1.768 33.599 31.823 0.013 0.000 0.992 376 V HN 0.322 nan 8.190 nan 0.000 0.457 377 N N 3.829 122.532 118.700 0.005 0.000 2.443 377 N HA 0.417 5.157 4.740 0.000 0.000 0.269 377 N C -1.248 174.131 175.510 -0.217 0.000 0.985 377 N CA -0.470 52.536 53.050 -0.073 0.000 0.921 377 N CB 1.583 40.060 38.487 -0.017 0.000 1.195 377 N HN 0.418 nan 8.380 nan 0.000 0.492 378 I N 2.470 122.953 120.570 -0.144 0.000 2.307 378 I HA 0.231 4.401 4.170 0.000 0.000 0.287 378 I C 1.457 177.504 176.117 -0.116 0.000 1.054 378 I CA -0.556 60.663 61.300 -0.135 0.000 1.218 378 I CB 0.200 38.159 38.000 -0.070 0.000 1.398 378 I HN 0.371 nan 8.210 nan 0.000 0.475 379 G N 4.668 113.352 108.800 -0.194 0.000 2.614 379 G HA2 0.326 4.286 3.960 0.000 0.000 0.239 379 G HA3 0.326 4.286 3.960 0.000 0.000 0.239 379 G C 0.383 175.306 174.900 0.039 0.000 1.240 379 G CA -0.309 44.735 45.100 -0.093 0.000 0.842 379 G HN 0.800 nan 8.290 nan 0.000 0.584 380 A N -0.372 122.511 122.820 0.106 0.000 2.531 380 A HA 0.519 4.839 4.320 0.000 0.000 0.236 380 A C 1.710 179.329 177.584 0.059 0.000 1.062 380 A CA 1.246 53.358 52.037 0.125 0.000 0.760 380 A CB -0.306 18.649 19.000 -0.076 0.000 0.995 380 A HN 2.649 nan 8.150 nan 0.000 0.501 381 G N 1.551 110.402 108.800 0.085 0.000 2.179 381 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 381 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 381 G C 0.472 175.407 174.900 0.058 0.000 0.977 381 G CA 0.611 45.749 45.100 0.063 0.000 0.641 381 G HN 1.211 nan 8.290 nan 0.000 0.533 382 T N 0.708 115.295 114.554 0.054 0.000 2.930 382 T HA 0.540 4.890 4.350 0.000 0.000 0.306 382 T C 0.424 175.172 174.700 0.081 0.000 1.045 382 T CA 0.569 62.696 62.100 0.046 0.000 1.134 382 T CB 1.184 70.062 68.868 0.017 0.000 0.961 382 T HN 0.368 nan 8.240 nan 0.000 0.545 383 I N 2.675 123.300 120.570 0.091 0.000 2.512 383 I HA 0.226 4.396 4.170 0.000 0.000 0.287 383 I C 0.357 176.567 176.117 0.155 0.000 1.069 383 I CA -0.904 60.490 61.300 0.157 0.000 1.056 383 I CB 2.180 40.261 38.000 0.136 0.000 1.229 383 I HN 0.623 nan 8.210 nan 0.000 0.429 384 T N 1.768 116.443 114.554 0.202 0.000 2.727 384 T HA 0.237 4.587 4.350 0.000 0.000 0.295 384 T C -0.032 174.815 174.700 0.245 0.000 0.915 384 T CA -0.585 61.615 62.100 0.166 0.000 1.066 384 T CB -0.014 68.916 68.868 0.105 0.000 0.891 384 T HN 0.551 nan 8.240 nan 0.000 0.516 385 C N 5.926 125.329 119.300 0.172 0.000 2.311 385 C HA 0.236 4.696 4.460 0.000 0.000 0.357 385 C C 1.922 177.038 174.990 0.210 0.000 1.086 385 C CA -1.057 58.062 59.018 0.170 0.000 1.486 385 C CB -1.933 25.874 27.740 0.111 0.000 1.974 385 C HN 0.979 nan 8.230 nan 0.000 0.508 386 N N 0.647 119.507 118.700 0.266 0.000 2.422 386 N HA -0.073 4.667 4.740 0.000 0.000 0.181 386 N C -0.177 175.535 175.510 0.336 0.000 1.080 386 N CA 0.374 53.596 53.050 0.286 0.000 0.893 386 N CB 0.069 38.715 38.487 0.264 0.000 0.973 386 N HN 0.662 nan 8.380 nan 0.000 0.456 387 Y N 1.730 122.114 120.300 0.139 0.000 2.350 387 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 387 Y C -0.207 175.766 175.900 0.121 0.000 0.961 387 Y CA -1.739 56.420 58.100 0.098 0.000 1.100 387 Y CB 1.433 39.914 38.460 0.035 0.000 1.179 387 Y HN -0.033 nan 8.280 nan 0.000 0.454 388 D N 2.014 122.273 120.400 -0.235 0.000 2.369 388 D HA 0.242 4.882 4.640 0.000 0.000 0.211 388 D C 1.410 177.432 176.300 -0.464 0.000 1.077 388 D CA 0.679 54.558 54.000 -0.202 0.000 0.842 388 D CB 0.439 41.282 40.800 0.070 0.000 0.947 388 D HN 0.871 nan 8.370 nan 0.000 0.509 389 G N -0.671 107.424 108.800 -1.175 0.000 2.255 389 G HA2 -0.093 3.867 3.960 0.000 0.000 0.196 389 G HA3 -0.093 3.867 3.960 0.000 0.000 0.196 389 G C 0.869 175.471 174.900 -0.497 0.000 0.998 389 G CA 0.103 44.703 45.100 -0.833 0.000 0.656 389 G HN 0.863 nan 8.290 nan 0.000 0.490 390 A N -0.534 122.039 122.820 -0.411 0.000 1.780 390 A HA 0.618 4.938 4.320 0.000 0.000 0.208 390 A C 0.483 178.056 177.584 -0.019 0.000 1.761 390 A CA 1.267 53.250 52.037 -0.090 0.000 1.183 390 A CB 0.392 19.360 19.000 -0.053 0.000 1.162 390 A HN 0.448 nan 8.150 nan 0.000 0.472 391 N N -0.091 118.538 118.700 -0.117 0.000 2.402 391 N HA 0.543 5.283 4.740 0.000 0.000 0.294 391 N C -1.088 174.253 175.510 -0.281 0.000 1.203 391 N CA -0.585 52.328 53.050 -0.227 0.000 0.838 391 N CB 1.338 39.561 38.487 -0.440 0.000 1.306 391 N HN 0.110 nan 8.380 nan 0.000 0.510 392 K N 0.842 121.004 120.400 -0.396 0.000 2.270 392 K HA 0.499 4.819 4.320 0.000 0.000 0.255 392 K C -1.262 175.005 176.600 -0.555 0.000 0.936 392 K CA -0.472 55.675 56.287 -0.233 0.000 0.809 392 K CB 1.417 33.899 32.500 -0.030 0.000 1.131 392 K HN 0.349 nan 8.250 nan 0.000 0.427 393 F N 0.821 120.823 119.950 0.087 0.000 2.598 393 F HA 0.419 4.946 4.527 0.000 0.000 0.327 393 F C 0.340 176.173 175.800 0.055 0.000 1.057 393 F CA -1.008 57.026 58.000 0.057 0.000 0.957 393 F CB 1.639 40.665 39.000 0.043 0.000 1.278 393 F HN 0.205 nan 8.300 nan 0.000 0.484 394 K N 0.534 121.086 120.400 0.254 0.000 2.143 394 K HA 0.507 4.827 4.320 0.000 0.000 0.272 394 K C -1.049 175.622 176.600 0.118 0.000 1.001 394 K CA -0.297 56.076 56.287 0.143 0.000 0.915 394 K CB 1.206 33.766 32.500 0.100 0.000 1.047 394 K HN 0.676 nan 8.250 nan 0.000 0.458 395 T N 4.440 119.043 114.554 0.082 0.000 2.797 395 T HA 0.462 4.812 4.350 0.000 0.000 0.279 395 T C -0.321 174.400 174.700 0.036 0.000 0.991 395 T CA -0.542 61.593 62.100 0.058 0.000 0.979 395 T CB 0.507 69.405 68.868 0.051 0.000 0.943 395 T HN 0.423 nan 8.240 nan 0.000 0.444 396 I N 4.058 124.646 120.570 0.030 0.000 2.418 396 I HA 0.491 4.661 4.170 0.000 0.000 0.287 396 I C -0.601 175.526 176.117 0.017 0.000 1.008 396 I CA -0.761 60.552 61.300 0.022 0.000 1.104 396 I CB 1.619 39.633 38.000 0.023 0.000 1.264 396 I HN 0.430 nan 8.210 nan 0.000 0.438 397 I N 5.130 125.707 120.570 0.012 0.000 2.418 397 I HA 0.424 4.594 4.170 0.000 0.000 0.287 397 I C 0.761 176.886 176.117 0.014 0.000 1.008 397 I CA -0.452 60.856 61.300 0.013 0.000 1.104 397 I CB 1.866 39.870 38.000 0.006 0.000 1.264 397 I HN 0.624 nan 8.210 nan 0.000 0.438 398 G N 4.277 113.088 108.800 0.019 0.000 2.621 398 G HA2 0.176 4.136 3.960 0.000 0.000 0.271 398 G HA3 0.176 4.136 3.960 0.000 0.000 0.271 398 G C -0.286 174.628 174.900 0.023 0.000 1.236 398 G CA -0.436 44.676 45.100 0.019 0.000 0.958 398 G HN 0.539 nan 8.290 nan 0.000 0.512 399 D N 0.100 120.513 120.400 0.022 0.000 2.400 399 D HA 0.125 4.765 4.640 0.000 0.000 0.238 399 D C 0.342 176.664 176.300 0.036 0.000 1.157 399 D CA 0.408 54.424 54.000 0.026 0.000 0.889 399 D CB 0.557 41.371 40.800 0.022 0.000 1.199 399 D HN 0.424 nan 8.370 nan 0.000 0.436 400 D N -0.920 119.507 120.400 0.044 0.000 2.983 400 D HA -0.163 4.477 4.640 0.000 0.000 0.225 400 D C -0.364 175.987 176.300 0.085 0.000 1.174 400 D CA 0.439 54.475 54.000 0.060 0.000 0.831 400 D CB -1.265 39.562 40.800 0.046 0.000 1.104 400 D HN 0.068 nan 8.370 nan 0.000 0.421 401 V N 0.741 120.704 119.914 0.081 0.000 2.583 401 V HA 0.313 4.433 4.120 0.000 0.000 0.287 401 V C 0.303 176.490 176.094 0.155 0.000 1.051 401 V CA -0.415 61.945 62.300 0.101 0.000 1.010 401 V CB 1.185 33.043 31.823 0.058 0.000 0.988 401 V HN 0.112 nan 8.190 nan 0.000 0.478 402 F N 5.315 125.276 119.950 0.019 0.000 2.375 402 F HA 0.580 5.107 4.527 0.000 0.000 0.361 402 F C -0.186 175.629 175.800 0.026 0.000 1.117 402 F CA -0.512 57.502 58.000 0.024 0.000 1.037 402 F CB 1.291 40.304 39.000 0.022 0.000 1.192 402 F HN 0.241 nan 8.300 nan 0.000 0.452 403 V N 6.720 126.435 119.914 -0.333 0.000 2.348 403 V HA 0.402 4.522 4.120 0.000 0.000 0.270 403 V C 0.891 176.796 176.094 -0.315 0.000 1.037 403 V CA -0.557 61.619 62.300 -0.206 0.000 0.872 403 V CB 0.686 32.432 31.823 -0.128 0.000 1.002 403 V HN 0.932 nan 8.190 nan 0.000 0.464 404 G N 4.188 112.929 108.800 -0.097 0.000 2.554 404 G HA2 0.274 4.234 3.960 0.000 0.000 0.238 404 G HA3 0.274 4.234 3.960 0.000 0.000 0.238 404 G C 0.465 175.336 174.900 -0.048 0.000 1.259 404 G CA -0.102 44.980 45.100 -0.032 0.000 0.843 404 G HN 0.868 nan 8.290 nan 0.000 0.582 405 S N 0.054 115.739 115.700 -0.025 0.000 2.573 405 S HA 0.178 4.648 4.470 0.000 0.000 0.277 405 S C 0.474 175.076 174.600 0.002 0.000 1.346 405 S CA 0.457 58.648 58.200 -0.015 0.000 1.034 405 S CB 0.915 64.108 63.200 -0.011 0.000 0.879 405 S HN 0.856 nan 8.310 nan 0.000 0.528 406 D N -0.389 120.016 120.400 0.008 0.000 2.772 406 D HA -0.145 4.495 4.640 0.000 0.000 0.233 406 D C -0.557 175.753 176.300 0.016 0.000 1.143 406 D CA 1.174 55.183 54.000 0.015 0.000 0.700 406 D CB -1.582 39.224 40.800 0.009 0.000 1.076 406 D HN 0.668 nan 8.370 nan 0.000 0.430 407 T N 0.875 115.438 114.554 0.015 0.000 2.889 407 T HA 0.461 4.811 4.350 0.000 0.000 0.291 407 T C 0.242 174.959 174.700 0.028 0.000 0.995 407 T CA -0.377 61.734 62.100 0.017 0.000 1.092 407 T CB 1.254 70.127 68.868 0.010 0.000 0.954 407 T HN 0.050 nan 8.240 nan 0.000 0.506 408 Q N 2.248 122.065 119.800 0.028 0.000 2.333 408 Q HA 0.519 4.859 4.340 0.000 0.000 0.265 408 Q C -0.954 175.067 176.000 0.036 0.000 0.989 408 Q CA -0.336 55.490 55.803 0.038 0.000 0.842 408 Q CB 1.543 30.300 28.738 0.033 0.000 1.262 408 Q HN 0.509 nan 8.270 nan 0.000 0.451 409 L N 2.731 123.983 121.223 0.048 0.000 2.264 409 L HA 0.379 4.719 4.340 0.000 0.000 0.287 409 L C -0.676 176.225 176.870 0.052 0.000 1.039 409 L CA -0.868 53.998 54.840 0.043 0.000 0.829 409 L CB 0.984 43.070 42.059 0.044 0.000 1.211 409 L HN 0.390 nan 8.230 nan 0.000 0.427 410 V N 3.760 123.692 119.914 0.031 0.000 2.313 410 V HA 0.296 4.416 4.120 0.000 0.000 0.252 410 V C 0.994 177.092 176.094 0.007 0.000 1.112 410 V CA -0.443 61.871 62.300 0.023 0.000 0.984 410 V CB 0.377 32.198 31.823 -0.004 0.000 1.157 410 V HN 0.823 nan 8.190 nan 0.000 0.493 411 A N 8.615 131.468 122.820 0.054 0.000 2.425 411 A HA 0.560 4.880 4.320 0.000 0.000 0.242 411 A C -1.843 175.688 177.584 -0.088 0.000 1.077 411 A CA -0.967 51.106 52.037 0.060 0.000 0.781 411 A CB -0.050 19.057 19.000 0.178 0.000 1.020 411 A HN 0.630 nan 8.150 nan 0.000 0.494 412 P HA 0.447 nan 4.420 nan 0.000 0.279 412 P C -0.806 176.473 177.300 -0.033 0.000 1.239 412 P CA -0.030 63.058 63.100 -0.019 0.000 0.789 412 P CB 1.446 33.139 31.700 -0.012 0.000 0.933 413 V N 2.228 122.147 119.914 0.009 0.000 3.167 413 V HA 0.468 4.588 4.120 0.000 0.000 0.293 413 V C -1.358 174.745 176.094 0.015 0.000 1.379 413 V CA -0.237 62.063 62.300 0.001 0.000 1.019 413 V CB 2.589 34.411 31.823 -0.001 0.000 1.115 413 V HN 0.627 nan 8.190 nan 0.000 0.442 414 T N 3.752 118.313 114.554 0.011 0.000 2.881 414 T HA 0.614 4.964 4.350 0.000 0.000 0.290 414 T C -1.120 173.589 174.700 0.014 0.000 1.000 414 T CA -0.349 61.761 62.100 0.015 0.000 0.978 414 T CB 1.633 70.510 68.868 0.014 0.000 0.997 414 T HN 0.586 nan 8.240 nan 0.000 0.443 415 V N 3.073 122.997 119.914 0.017 0.000 2.334 415 V HA 0.591 4.711 4.120 0.000 0.000 0.281 415 V C 1.050 177.157 176.094 0.021 0.000 1.016 415 V CA -0.783 61.529 62.300 0.020 0.000 0.832 415 V CB 1.273 33.109 31.823 0.023 0.000 0.999 415 V HN 1.048 nan 8.190 nan 0.000 0.439 416 G N 4.343 113.155 108.800 0.021 0.000 2.614 416 G HA2 0.226 4.186 3.960 0.000 0.000 0.239 416 G HA3 0.226 4.186 3.960 0.000 0.000 0.239 416 G C 0.158 175.073 174.900 0.025 0.000 1.240 416 G CA -0.543 44.570 45.100 0.020 0.000 0.842 416 G HN 0.883 nan 8.290 nan 0.000 0.584 417 K N 0.094 120.508 120.400 0.023 0.000 2.469 417 K HA 0.374 4.694 4.320 0.000 0.000 0.274 417 K C 1.164 177.782 176.600 0.030 0.000 0.983 417 K CA 0.209 56.512 56.287 0.027 0.000 0.974 417 K CB 0.415 32.928 32.500 0.022 0.000 0.913 417 K HN 1.371 nan 8.250 nan 0.000 0.493 418 G N 0.745 109.568 108.800 0.039 0.000 2.212 418 G HA2 -0.366 3.594 3.960 0.000 0.000 0.266 418 G HA3 -0.366 3.594 3.960 0.000 0.000 0.266 418 G C 0.387 175.316 174.900 0.048 0.000 0.978 418 G CA 0.240 45.364 45.100 0.041 0.000 0.632 418 G HN 1.103 nan 8.290 nan 0.000 0.537 419 A N -0.373 122.478 122.820 0.051 0.000 2.406 419 A HA 0.654 4.974 4.320 0.000 0.000 0.243 419 A C 0.592 178.230 177.584 0.091 0.000 1.082 419 A CA 1.408 53.479 52.037 0.056 0.000 0.786 419 A CB 0.446 19.474 19.000 0.047 0.000 1.029 419 A HN 0.849 nan 8.150 nan 0.000 0.495 420 T N 1.553 116.163 114.554 0.093 0.000 2.848 420 T HA 0.549 4.899 4.350 0.000 0.000 0.285 420 T C -0.456 174.320 174.700 0.127 0.000 0.995 420 T CA -0.043 62.148 62.100 0.151 0.000 0.970 420 T CB 0.794 69.731 68.868 0.117 0.000 0.976 420 T HN 0.432 nan 8.240 nan 0.000 0.441 421 I N 2.530 123.191 120.570 0.151 0.000 2.362 421 I HA 0.534 4.704 4.170 0.000 0.000 0.289 421 I C 0.751 176.938 176.117 0.116 0.000 0.994 421 I CA -1.123 60.235 61.300 0.097 0.000 1.158 421 I CB 1.422 39.456 38.000 0.057 0.000 1.315 421 I HN 0.688 nan 8.210 nan 0.000 0.451 422 A N 4.987 127.859 122.820 0.087 0.000 2.483 422 A HA 0.553 4.873 4.320 0.000 0.000 0.238 422 A C 0.663 178.289 177.584 0.069 0.000 1.070 422 A CA -0.233 51.855 52.037 0.085 0.000 0.770 422 A CB 0.286 19.318 19.000 0.054 0.000 1.008 422 A HN 0.874 nan 8.150 nan 0.000 0.497 423 A N 0.915 123.779 122.820 0.074 0.000 2.540 423 A HA 0.465 4.785 4.320 0.000 0.000 0.239 423 A C 1.606 179.208 177.584 0.031 0.000 1.061 423 A CA 0.810 52.877 52.037 0.050 0.000 0.758 423 A CB -0.853 18.178 19.000 0.051 0.000 0.991 423 A HN 2.794 nan 8.150 nan 0.000 0.502 424 G N 2.252 111.065 108.800 0.021 0.000 2.160 424 G HA2 -0.195 3.765 3.960 0.000 0.000 0.251 424 G HA3 -0.195 3.765 3.960 0.000 0.000 0.251 424 G C 0.343 175.252 174.900 0.014 0.000 1.008 424 G CA 0.534 45.643 45.100 0.014 0.000 0.724 424 G HN 1.186 nan 8.290 nan 0.000 0.514 425 T N 1.162 115.727 114.554 0.019 0.000 2.897 425 T HA 0.531 4.881 4.350 0.000 0.000 0.294 425 T C 0.439 175.148 174.700 0.015 0.000 1.004 425 T CA 0.505 62.615 62.100 0.018 0.000 1.106 425 T CB 1.410 70.292 68.868 0.024 0.000 0.949 425 T HN 0.171 nan 8.240 nan 0.000 0.520 426 T N 3.150 117.711 114.554 0.012 0.000 2.770 426 T HA 0.372 4.722 4.350 0.000 0.000 0.297 426 T C -0.028 174.678 174.700 0.009 0.000 0.997 426 T CA -0.495 61.611 62.100 0.011 0.000 0.949 426 T CB 0.474 69.346 68.868 0.006 0.000 0.941 426 T HN 0.323 nan 8.240 nan 0.000 0.457 427 V N 4.973 124.894 119.914 0.011 0.000 2.353 427 V HA 0.248 4.368 4.120 0.000 0.000 0.264 427 V C 1.497 177.592 176.094 0.001 0.000 1.049 427 V CA -0.312 61.993 62.300 0.008 0.000 0.896 427 V CB 0.476 32.307 31.823 0.014 0.000 1.025 427 V HN 1.092 nan 8.190 nan 0.000 0.475 428 T N 1.809 116.358 114.554 -0.007 0.000 3.023 428 T HA 0.352 4.702 4.350 0.000 0.000 0.253 428 T C 0.668 175.351 174.700 -0.027 0.000 1.038 428 T CA -0.103 61.984 62.100 -0.021 0.000 0.962 428 T CB 0.399 69.253 68.868 -0.024 0.000 1.018 428 T HN 0.484 nan 8.240 nan 0.000 0.521 429 R N 0.811 121.301 120.500 -0.017 0.000 2.808 429 R HA 0.508 4.848 4.340 0.000 0.000 0.272 429 R C -1.082 175.213 176.300 -0.008 0.000 0.995 429 R CA -1.062 55.028 56.100 -0.017 0.000 0.917 429 R CB 0.939 31.230 30.300 -0.014 0.000 1.217 429 R HN 0.044 nan 8.270 nan 0.000 0.471 430 N N 0.220 118.916 118.700 -0.008 0.000 2.345 430 N HA 0.036 4.776 4.740 0.000 0.000 0.243 430 N C -0.743 174.770 175.510 0.005 0.000 1.246 430 N CA 0.280 53.330 53.050 0.000 0.000 0.863 430 N CB 0.539 39.026 38.487 0.000 0.000 1.096 430 N HN 0.152 nan 8.380 nan 0.000 0.446 431 V N 0.668 120.588 119.914 0.010 0.000 2.459 431 V HA 0.524 4.644 4.120 0.000 0.000 0.295 431 V C 1.093 177.196 176.094 0.015 0.000 1.029 431 V CA -0.955 61.353 62.300 0.014 0.000 0.874 431 V CB 1.452 33.287 31.823 0.020 0.000 0.985 431 V HN 0.750 nan 8.190 nan 0.000 0.438 432 G N 2.986 111.794 108.800 0.014 0.000 2.594 432 G HA2 0.283 4.243 3.960 0.000 0.000 0.243 432 G HA3 0.283 4.243 3.960 0.000 0.000 0.243 432 G C -0.125 174.785 174.900 0.017 0.000 1.229 432 G CA -0.351 44.756 45.100 0.013 0.000 0.843 432 G HN 0.759 nan 8.290 nan 0.000 0.578 433 E N 0.733 120.942 120.200 0.015 0.000 2.392 433 E HA -0.015 4.335 4.350 0.000 0.000 0.264 433 E C 0.289 176.899 176.600 0.017 0.000 1.024 433 E CA -0.130 56.280 56.400 0.017 0.000 0.903 433 E CB 0.376 30.085 29.700 0.015 0.000 0.963 433 E HN 0.532 nan 8.360 nan 0.000 0.432 434 N N -0.629 118.084 118.700 0.021 0.000 2.713 434 N HA -0.237 4.503 4.740 0.000 0.000 0.251 434 N C -0.800 174.721 175.510 0.018 0.000 1.117 434 N CA 1.251 54.313 53.050 0.019 0.000 0.770 434 N CB -1.192 37.303 38.487 0.013 0.000 1.137 434 N HN 0.492 nan 8.380 nan 0.000 0.566 435 A N 0.043 122.876 122.820 0.021 0.000 2.294 435 A HA 0.715 5.035 4.320 0.000 0.000 0.330 435 A C 0.098 177.699 177.584 0.027 0.000 1.133 435 A CA -0.649 51.400 52.037 0.020 0.000 0.836 435 A CB 1.184 20.195 19.000 0.017 0.000 1.190 435 A HN 0.206 nan 8.150 nan 0.000 0.492 436 L N 1.782 123.019 121.223 0.024 0.000 2.265 436 L HA 0.669 5.009 4.340 0.000 0.000 0.288 436 L C 0.294 177.182 176.870 0.030 0.000 1.058 436 L CA 0.122 54.981 54.840 0.032 0.000 0.809 436 L CB 0.785 42.859 42.059 0.025 0.000 1.179 436 L HN 0.784 nan 8.230 nan 0.000 0.429 437 A N 6.691 129.533 122.820 0.037 0.000 2.301 437 A HA 0.758 5.078 4.320 0.000 0.000 0.312 437 A C -0.707 176.895 177.584 0.030 0.000 1.182 437 A CA -0.495 51.559 52.037 0.029 0.000 0.826 437 A CB 0.626 19.643 19.000 0.027 0.000 1.134 437 A HN 0.875 nan 8.150 nan 0.000 0.501 438 I N 1.408 121.991 120.570 0.022 0.000 2.918 438 I HA 0.571 4.741 4.170 0.000 0.000 0.301 438 I C -0.541 175.584 176.117 0.014 0.000 1.312 438 I CA -0.131 61.182 61.300 0.021 0.000 1.007 438 I CB 2.398 40.410 38.000 0.021 0.000 1.281 438 I HN 0.723 nan 8.210 nan 0.000 0.440 439 S N 5.471 121.178 115.700 0.012 0.000 2.564 439 S HA 0.453 4.923 4.470 0.000 0.000 0.141 439 S C -0.711 173.892 174.600 0.005 0.000 1.474 439 S CA -0.861 57.343 58.200 0.007 0.000 1.236 439 S CB 0.253 63.456 63.200 0.006 0.000 1.481 439 S HN 0.860 nan 8.310 nan 0.000 0.397 440 R N 0.052 120.555 120.500 0.005 0.000 2.807 440 R HA 0.841 5.181 4.340 0.000 0.000 0.276 440 R C -1.567 174.732 176.300 -0.002 0.000 0.979 440 R CA -0.929 55.172 56.100 0.002 0.000 0.928 440 R CB 1.447 31.750 30.300 0.005 0.000 1.191 440 R HN 0.148 nan 8.270 nan 0.000 0.471 441 V N 3.216 123.127 119.914 -0.006 0.000 2.498 441 V HA 0.306 4.426 4.120 0.000 0.000 0.279 441 V C -1.838 174.251 176.094 -0.009 0.000 1.048 441 V CA -1.676 60.619 62.300 -0.009 0.000 0.967 441 V CB 0.963 32.778 31.823 -0.013 0.000 0.988 441 V HN 0.788 nan 8.190 nan 0.000 0.473 442 P HA 0.117 nan 4.420 nan 0.000 0.268 442 P C -0.379 176.913 177.300 -0.014 0.000 1.205 442 P CA -0.205 62.889 63.100 -0.009 0.000 0.771 442 P CB 0.344 32.040 31.700 -0.007 0.000 0.858 443 Q N 1.861 121.652 119.800 -0.015 0.000 2.311 443 Q HA 0.217 4.557 4.340 0.000 0.000 0.272 443 Q C -0.216 175.771 176.000 -0.022 0.000 1.012 443 Q CA 0.187 55.977 55.803 -0.021 0.000 0.891 443 Q CB 0.296 29.022 28.738 -0.019 0.000 1.201 443 Q HN 0.618 nan 8.270 nan 0.000 0.391 444 T N 0.960 115.496 114.554 -0.030 0.000 2.883 444 T HA 0.568 4.918 4.350 0.000 0.000 0.284 444 T C -0.854 173.825 174.700 -0.035 0.000 1.041 444 T CA -0.933 61.151 62.100 -0.026 0.000 1.007 444 T CB 1.897 70.751 68.868 -0.023 0.000 1.220 444 T HN 0.666 nan 8.240 nan 0.000 0.552 445 Q N -0.285 119.499 119.800 -0.026 0.000 2.379 445 Q HA 0.552 4.892 4.340 0.000 0.000 0.278 445 Q C -1.820 174.173 176.000 -0.011 0.000 1.068 445 Q CA -0.855 54.932 55.803 -0.027 0.000 0.816 445 Q CB 2.147 30.878 28.738 -0.012 0.000 1.387 445 Q HN 0.763 nan 8.270 nan 0.000 0.413 446 K N 2.722 123.118 120.400 -0.008 0.000 2.502 446 K HA 0.262 4.582 4.320 0.000 0.000 0.254 446 K C -0.909 175.748 176.600 0.095 0.000 0.947 446 K CA -0.578 55.736 56.287 0.045 0.000 0.834 446 K CB 1.145 33.676 32.500 0.050 0.000 1.112 446 K HN 0.540 nan 8.250 nan 0.000 0.427 447 E N 1.702 121.954 120.200 0.088 0.000 2.404 447 E HA 0.089 4.439 4.350 0.000 0.000 0.261 447 E C 0.473 177.147 176.600 0.122 0.000 1.074 447 E CA 0.554 57.008 56.400 0.090 0.000 0.917 447 E CB 0.589 30.323 29.700 0.058 0.000 0.965 447 E HN 0.884 nan 8.360 nan 0.000 0.433 448 G N 2.023 110.886 108.800 0.105 0.000 2.393 448 G HA2 -0.271 3.689 3.960 0.000 0.000 0.299 448 G HA3 -0.271 3.689 3.960 0.000 0.000 0.299 448 G C -0.542 174.433 174.900 0.125 0.000 0.990 448 G CA 0.387 45.541 45.100 0.091 0.000 1.118 448 G HN 0.480 nan 8.290 nan 0.000 0.513 449 W N 0.378 121.678 121.300 0.000 0.000 2.335 449 W HA 0.637 5.297 4.660 0.000 0.000 0.306 449 W C 0.573 177.091 176.519 -0.001 0.000 1.216 449 W CA 0.004 57.349 57.345 -0.000 0.000 1.237 449 W CB 0.427 29.886 29.460 -0.000 0.000 1.243 449 W HN 0.702 nan 8.180 nan 0.000 0.493 450 R N 5.154 125.361 120.500 -0.489 0.000 2.255 450 R HA 0.534 4.874 4.340 0.000 0.000 0.326 450 R C -0.406 175.514 176.300 -0.633 0.000 0.986 450 R CA -0.875 54.992 56.100 -0.387 0.000 0.847 450 R CB 0.605 30.729 30.300 -0.293 0.000 1.111 450 R HN 0.713 nan 8.270 nan 0.000 0.452 451 R N 2.959 123.304 120.500 -0.258 0.000 2.594 451 R HA 0.314 4.654 4.340 0.000 0.000 0.272 451 R C -1.182 175.021 176.300 -0.162 0.000 1.074 451 R CA -0.734 55.278 56.100 -0.147 0.000 1.105 451 R CB 0.612 30.973 30.300 0.102 0.000 1.008 451 R HN 0.743 nan 8.270 nan 0.000 0.472 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.047 63.100 -0.087 0.000 0.800 452 P CB 0.000 31.670 31.700 -0.051 0.000 0.726