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 3bje_1_A DATA FIRST_RESID 15 DATA SEQUENCE DLPIGKDGTT LHLKCKSDEL ADRIIFVGDP GRVDVISGYF DKDSIRASRD DATA SEQUENCE HREIRFATGT YKGTPVTVIS TGMGVDNIEI VLNEIHALKE YDMERGQWRH DATA SEQUENCE RKGDADAPSA GPFFDPSTMK IIRLGTCGSP AESVPPLALA VTRHAIGMDN DATA SEQUENCE TSLYYSAGTR ETSKDQQEIR RIVREQTGLR AIDIYTSMAH PNITKSICAA DATA SEQUENCE CDAHNAATGS EADKQQYVIG TTATASGFYG CQGRRVGRFM KHLTVPNMVE DATA SEQUENCE ELGSLKFNLS NGVEVVTNIE METSAICYLS DMLGYQAGAA CVVVSKRVGE DATA SEQUENCE KKMFLGDQLD AAMKRCIKII LEALVSA 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.318 176.300 0.030 0.000 2.045 15 D CA 0.000 54.011 54.000 0.019 0.000 0.868 15 D CB 0.000 40.814 40.800 0.023 0.000 0.688 16 L N 3.057 124.282 121.223 0.004 0.000 2.489 16 L HA 0.438 4.708 4.340 -0.115 0.000 0.257 16 L C -2.781 174.063 176.870 -0.045 0.000 1.215 16 L CA -1.224 53.614 54.840 -0.004 0.000 0.915 16 L CB 1.256 43.306 42.059 -0.015 0.000 1.146 16 L HN -0.284 nan 8.230 nan 0.000 0.494 17 P HA 0.318 nan 4.420 nan 0.000 0.266 17 P C -0.919 176.353 177.300 -0.047 0.000 1.215 17 P CA 0.073 63.152 63.100 -0.034 0.000 0.763 17 P CB 0.428 32.112 31.700 -0.027 0.000 0.806 18 I N 2.492 123.029 120.570 -0.055 0.000 2.436 18 I HA 0.345 4.446 4.170 -0.115 0.000 0.289 18 I C 1.102 177.194 176.117 -0.042 0.000 1.010 18 I CA -0.679 60.591 61.300 -0.051 0.000 1.098 18 I CB 1.358 39.328 38.000 -0.051 0.000 1.266 18 I HN 0.379 nan 8.210 nan 0.000 0.434 19 G N 4.567 113.341 108.800 -0.044 0.000 2.636 19 G HA2 0.159 4.050 3.960 -0.115 0.000 0.246 19 G HA3 0.159 4.050 3.960 -0.115 0.000 0.246 19 G C 0.742 175.624 174.900 -0.030 0.000 1.216 19 G CA -0.363 44.712 45.100 -0.042 0.000 0.854 19 G HN 0.691 nan 8.290 nan 0.000 0.572 20 K N -0.160 120.224 120.400 -0.027 0.000 2.280 20 K HA -0.102 4.149 4.320 -0.115 0.000 0.202 20 K C 1.560 178.149 176.600 -0.019 0.000 1.047 20 K CA 1.425 57.699 56.287 -0.020 0.000 0.942 20 K CB 0.108 32.598 32.500 -0.018 0.000 0.739 20 K HN 0.661 nan 8.250 nan 0.000 0.457 21 D N -0.514 119.873 120.400 -0.021 0.000 2.349 21 D HA 0.004 4.575 4.640 -0.115 0.000 0.224 21 D C 1.009 177.299 176.300 -0.017 0.000 1.029 21 D CA 0.655 54.646 54.000 -0.016 0.000 0.879 21 D CB -0.006 40.786 40.800 -0.013 0.000 0.906 21 D HN 0.226 nan 8.370 nan 0.000 0.528 22 G N 0.408 109.195 108.800 -0.022 0.000 2.143 22 G HA2 -0.263 3.628 3.960 -0.115 0.000 0.248 22 G HA3 -0.263 3.628 3.960 -0.115 0.000 0.248 22 G C 0.394 175.277 174.900 -0.029 0.000 0.991 22 G CA 0.624 45.709 45.100 -0.025 0.000 0.689 22 G HN 0.795 nan 8.290 nan 0.000 0.522 23 T N -0.715 113.820 114.554 -0.031 0.000 2.907 23 T HA 0.678 4.958 4.350 -0.115 0.000 0.284 23 T C 0.872 175.547 174.700 -0.041 0.000 1.004 23 T CA 0.437 62.515 62.100 -0.036 0.000 1.063 23 T CB 1.742 70.589 68.868 -0.034 0.000 0.992 23 T HN 0.984 nan 8.240 nan 0.000 0.483 24 T N 1.259 115.795 114.554 -0.030 0.000 2.726 24 T HA 0.213 4.494 4.350 -0.115 0.000 0.294 24 T C 1.211 175.892 174.700 -0.031 0.000 1.013 24 T CA -0.833 61.260 62.100 -0.012 0.000 0.996 24 T CB 0.349 69.234 68.868 0.028 0.000 1.016 24 T HN 0.446 nan 8.240 nan 0.000 0.529 25 L N 0.107 121.311 121.223 -0.031 0.000 2.072 25 L HA 0.102 4.372 4.340 -0.115 0.000 0.205 25 L C 2.077 178.798 176.870 -0.249 0.000 1.079 25 L CA 1.865 56.605 54.840 -0.167 0.000 0.752 25 L CB -0.854 41.072 42.059 -0.221 0.000 0.906 25 L HN 0.826 nan 8.230 nan 0.000 0.436 26 H N -2.200 116.928 119.070 0.097 0.000 2.393 26 H HA 0.256 4.737 4.556 -0.125 0.000 0.301 26 H C -0.021 175.433 175.328 0.211 0.000 1.019 26 H CA 0.017 56.183 56.048 0.197 0.000 1.311 26 H CB -0.001 29.832 29.762 0.119 0.000 1.475 26 H HN 0.118 nan 8.280 nan 0.000 0.572 27 L N 2.826 124.196 121.223 0.245 0.000 2.385 27 L HA 0.181 4.452 4.340 -0.115 0.000 0.281 27 L C -0.388 176.536 176.870 0.090 0.000 1.106 27 L CA -0.364 54.572 54.840 0.161 0.000 0.856 27 L CB 0.343 42.464 42.059 0.103 0.000 1.186 27 L HN -0.049 nan 8.230 nan 0.000 0.453 28 K N 5.336 125.817 120.400 0.134 0.000 2.758 28 K HA 0.216 4.467 4.320 -0.115 0.000 0.250 28 K C -0.767 175.902 176.600 0.115 0.000 1.268 28 K CA 0.005 56.343 56.287 0.085 0.000 1.228 28 K CB -0.268 32.274 32.500 0.071 0.000 1.715 28 K HN 0.617 nan 8.250 nan 0.000 0.334 29 C N 0.934 120.188 119.300 -0.075 0.000 2.563 29 C HA 0.495 4.886 4.460 -0.115 0.000 0.314 29 C C -0.483 174.415 174.990 -0.154 0.000 1.199 29 C CA -0.825 58.013 59.018 -0.301 0.000 1.564 29 C CB 0.820 28.087 27.740 -0.788 0.000 2.173 29 C HN 0.593 nan 8.230 nan 0.000 0.485 30 K N 3.084 123.421 120.400 -0.106 0.000 2.123 30 K HA 0.364 4.615 4.320 -0.115 0.000 0.248 30 K C 1.043 177.597 176.600 -0.077 0.000 0.969 30 K CA -0.498 55.752 56.287 -0.061 0.000 0.882 30 K CB 1.346 33.836 32.500 -0.016 0.000 1.080 30 K HN 0.685 nan 8.250 nan 0.000 0.441 31 S N 1.653 117.315 115.700 -0.063 0.000 2.365 31 S HA -0.193 4.207 4.470 -0.115 0.000 0.225 31 S C 1.305 175.878 174.600 -0.045 0.000 1.039 31 S CA 2.176 60.339 58.200 -0.062 0.000 1.033 31 S CB -0.342 62.816 63.200 -0.070 0.000 0.887 31 S HN 0.831 nan 8.310 nan 0.000 0.447 32 D N 0.791 121.174 120.400 -0.029 0.000 2.363 32 D HA -0.057 4.514 4.640 -0.115 0.000 0.226 32 D C 1.041 177.346 176.300 0.008 0.000 1.020 32 D CA 0.467 54.461 54.000 -0.010 0.000 0.892 32 D CB -0.375 40.421 40.800 -0.006 0.000 0.900 32 D HN 0.462 nan 8.370 nan 0.000 0.531 33 E N -0.762 119.439 120.200 0.002 0.000 2.472 33 E HA 0.137 4.418 4.350 -0.115 0.000 0.196 33 E C -0.107 176.498 176.600 0.008 0.000 1.033 33 E CA -0.337 56.092 56.400 0.048 0.000 0.886 33 E CB 0.608 30.365 29.700 0.095 0.000 0.944 33 E HN 0.139 nan 8.360 nan 0.000 0.492 34 L N 1.081 122.272 121.223 -0.053 0.000 2.287 34 L HA 0.476 4.747 4.340 -0.115 0.000 0.287 34 L C -0.398 176.460 176.870 -0.019 0.000 1.022 34 L CA -0.616 54.184 54.840 -0.067 0.000 0.814 34 L CB 1.012 43.007 42.059 -0.106 0.000 1.217 34 L HN -0.137 nan 8.230 nan 0.000 0.420 35 A N 3.288 126.106 122.820 -0.003 0.000 2.313 35 A HA 0.289 4.540 4.320 -0.115 0.000 0.261 35 A C 0.686 178.249 177.584 -0.035 0.000 1.090 35 A CA -0.211 51.815 52.037 -0.018 0.000 0.807 35 A CB 0.133 19.115 19.000 -0.029 0.000 1.055 35 A HN 0.829 nan 8.150 nan 0.000 0.492 36 D N -0.084 120.288 120.400 -0.047 0.000 2.269 36 D HA -0.012 4.559 4.640 -0.115 0.000 0.208 36 D C 0.336 176.574 176.300 -0.103 0.000 0.963 36 D CA 1.188 55.142 54.000 -0.076 0.000 0.864 36 D CB 0.052 40.803 40.800 -0.082 0.000 0.936 36 D HN 0.453 nan 8.370 nan 0.000 0.505 37 R N 0.264 120.713 120.500 -0.084 0.000 2.295 37 R HA 0.600 4.871 4.340 -0.115 0.000 0.324 37 R C -0.407 175.847 176.300 -0.076 0.000 0.968 37 R CA -0.293 55.753 56.100 -0.091 0.000 0.837 37 R CB 1.755 32.009 30.300 -0.077 0.000 1.133 37 R HN -0.085 nan 8.270 nan 0.000 0.450 38 I N 4.291 124.797 120.570 -0.106 0.000 2.533 38 I HA 0.398 4.499 4.170 -0.115 0.000 0.290 38 I C -0.428 175.612 176.117 -0.128 0.000 1.056 38 I CA -0.768 60.476 61.300 -0.094 0.000 1.057 38 I CB 2.283 40.187 38.000 -0.160 0.000 1.240 38 I HN 0.423 nan 8.210 nan 0.000 0.423 39 I N 5.338 125.905 120.570 -0.004 0.000 2.336 39 I HA 0.342 4.442 4.170 -0.115 0.000 0.292 39 I C -0.827 175.394 176.117 0.173 0.000 0.991 39 I CA -0.505 60.810 61.300 0.026 0.000 1.227 39 I CB 1.048 39.092 38.000 0.074 0.000 1.366 39 I HN 0.269 nan 8.210 nan 0.000 0.466 40 F N 6.056 126.038 119.950 0.054 0.000 2.404 40 F HA 0.507 4.956 4.527 -0.129 0.000 0.339 40 F C 0.318 176.144 175.800 0.044 0.000 1.105 40 F CA -1.020 57.014 58.000 0.057 0.000 1.087 40 F CB 1.622 40.653 39.000 0.052 0.000 1.143 40 F HN 0.101 nan 8.300 nan 0.000 0.491 41 V N 0.183 120.230 119.914 0.221 0.000 2.914 41 V HA 0.845 4.896 4.120 -0.115 0.000 0.314 41 V C 0.389 176.519 176.094 0.059 0.000 1.084 41 V CA -0.482 61.887 62.300 0.116 0.000 0.963 41 V CB 1.284 33.158 31.823 0.084 0.000 1.025 41 V HN 0.749 nan 8.190 nan 0.000 0.432 42 G N 0.933 109.755 108.800 0.038 0.000 2.395 42 G HA2 -0.042 3.849 3.960 -0.115 0.000 0.214 42 G HA3 -0.042 3.849 3.960 -0.115 0.000 0.214 42 G C 0.392 175.294 174.900 0.003 0.000 1.177 42 G CA 0.810 45.914 45.100 0.007 0.000 0.794 42 G HN 0.829 nan 8.290 nan 0.000 0.532 43 D N 0.832 121.240 120.400 0.012 0.000 2.325 43 D HA 0.217 4.788 4.640 -0.115 0.000 0.251 43 D C -1.004 175.304 176.300 0.013 0.000 1.196 43 D CA -2.451 51.553 54.000 0.007 0.000 0.866 43 D CB 1.887 42.691 40.800 0.008 0.000 1.101 43 D HN 0.011 nan 8.370 nan 0.000 0.476 44 P HA -0.113 nan 4.420 nan 0.000 0.217 44 P C 1.342 178.648 177.300 0.011 0.000 1.148 44 P CA 0.929 64.037 63.100 0.015 0.000 0.828 44 P CB 0.102 31.807 31.700 0.009 0.000 0.783 45 G N 0.138 108.941 108.800 0.005 0.000 2.462 45 G HA2 -0.262 3.629 3.960 -0.115 0.000 0.220 45 G HA3 -0.262 3.629 3.960 -0.115 0.000 0.220 45 G C 1.808 176.711 174.900 0.005 0.000 1.121 45 G CA 0.330 45.431 45.100 0.003 0.000 0.758 45 G HN 0.277 nan 8.290 nan 0.000 0.559 46 R N -0.196 120.312 120.500 0.012 0.000 2.276 46 R HA 0.119 4.390 4.340 -0.115 0.000 0.203 46 R C 2.343 178.648 176.300 0.008 0.000 1.017 46 R CA 0.294 56.403 56.100 0.015 0.000 1.010 46 R CB -0.057 30.257 30.300 0.022 0.000 0.900 46 R HN 0.273 nan 8.270 nan 0.000 0.469 47 V N 1.039 120.958 119.914 0.007 0.000 2.295 47 V HA -0.241 3.810 4.120 -0.115 0.000 0.246 47 V C 1.431 177.491 176.094 -0.057 0.000 1.049 47 V CA 2.001 64.298 62.300 -0.004 0.000 1.024 47 V CB -0.311 31.522 31.823 0.016 0.000 0.648 47 V HN 0.326 nan 8.190 nan 0.000 0.447 48 D N -0.148 120.223 120.400 -0.048 0.000 2.178 48 D HA -0.098 4.473 4.640 -0.115 0.000 0.202 48 D C 2.115 178.376 176.300 -0.066 0.000 0.974 48 D CA 1.032 54.990 54.000 -0.069 0.000 0.841 48 D CB -0.206 40.566 40.800 -0.048 0.000 0.953 48 D HN 0.337 nan 8.370 nan 0.000 0.478 49 V N 1.039 120.941 119.914 -0.020 0.000 2.295 49 V HA -0.200 3.851 4.120 -0.115 0.000 0.246 49 V C 2.501 178.656 176.094 0.102 0.000 1.049 49 V CA 1.112 63.436 62.300 0.039 0.000 1.024 49 V CB -0.344 31.520 31.823 0.068 0.000 0.648 49 V HN 0.181 nan 8.190 nan 0.000 0.447 50 I N 1.266 121.843 120.570 0.013 0.000 2.202 50 I HA -0.199 3.902 4.170 -0.115 0.000 0.242 50 I C 2.674 178.604 176.117 -0.312 0.000 1.091 50 I CA 1.797 63.076 61.300 -0.034 0.000 1.368 50 I CB -0.466 37.490 38.000 -0.072 0.000 1.058 50 I HN 0.480 nan 8.210 nan 0.000 0.410 51 S N 0.834 116.210 115.700 -0.540 0.000 2.447 51 S HA -0.072 4.329 4.470 -0.115 0.000 0.233 51 S C 2.095 176.376 174.600 -0.531 0.000 1.006 51 S CA 0.874 58.437 58.200 -1.062 0.000 0.957 51 S CB -0.979 61.860 63.200 -0.601 0.000 0.773 51 S HN 0.486 nan 8.310 nan 0.000 0.507 52 G N -0.158 108.489 108.800 -0.256 0.000 2.470 52 G HA2 -0.103 3.788 3.960 -0.115 0.000 0.220 52 G HA3 -0.103 3.788 3.960 -0.115 0.000 0.220 52 G C 0.914 175.689 174.900 -0.208 0.000 1.121 52 G CA 0.507 45.486 45.100 -0.202 0.000 0.766 52 G HN 0.656 nan 8.290 nan 0.000 0.553 53 Y N -0.575 119.693 120.300 -0.053 0.000 2.511 53 Y HA 0.335 4.815 4.550 -0.116 0.000 0.279 53 Y C 0.729 176.852 175.900 0.371 0.000 1.157 53 Y CA -1.106 57.072 58.100 0.131 0.000 1.300 53 Y CB 0.092 38.619 38.460 0.111 0.000 1.052 53 Y HN -0.058 nan 8.280 nan 0.000 0.529 54 F N 1.313 121.419 119.950 0.260 0.000 2.490 54 F HA 0.019 4.476 4.527 -0.117 0.000 0.336 54 F C 0.847 176.738 175.800 0.151 0.000 1.178 54 F CA -1.240 56.900 58.000 0.233 0.000 1.301 54 F CB -0.028 39.062 39.000 0.150 0.000 1.175 54 F HN -0.025 nan 8.300 nan 0.000 0.593 55 D N 0.973 121.551 120.400 0.296 0.000 2.506 55 D HA -0.084 4.486 4.640 -0.115 0.000 0.234 55 D C 0.326 176.699 176.300 0.121 0.000 1.143 55 D CA 0.137 54.216 54.000 0.131 0.000 0.871 55 D CB 0.373 41.201 40.800 0.047 0.000 1.190 55 D HN 0.376 nan 8.370 nan 0.000 0.459 56 K N 1.743 122.186 120.400 0.071 0.000 2.511 56 K HA -0.127 4.124 4.320 -0.115 0.000 0.280 56 K C -0.183 176.448 176.600 0.051 0.000 1.008 56 K CA 0.125 56.443 56.287 0.052 0.000 1.050 56 K CB 0.262 32.777 32.500 0.026 0.000 0.889 56 K HN 0.285 nan 8.250 nan 0.000 0.484 57 D N 1.883 122.315 120.400 0.053 0.000 2.983 57 D HA -0.177 4.394 4.640 -0.115 0.000 0.225 57 D C 0.571 176.905 176.300 0.058 0.000 1.174 57 D CA 1.587 55.614 54.000 0.047 0.000 0.831 57 D CB -1.360 39.457 40.800 0.028 0.000 1.104 57 D HN 0.659 nan 8.370 nan 0.000 0.421 58 S N -0.996 114.756 115.700 0.087 0.000 2.524 58 S HA 0.105 4.506 4.470 -0.115 0.000 0.216 58 S C 1.018 175.680 174.600 0.104 0.000 0.987 58 S CA -0.385 57.864 58.200 0.081 0.000 0.909 58 S CB 0.255 63.500 63.200 0.076 0.000 0.781 58 S HN 0.373 nan 8.310 nan 0.000 0.521 59 I N 3.642 124.298 120.570 0.144 0.000 2.581 59 I HA 0.103 4.204 4.170 -0.115 0.000 0.285 59 I C 1.646 177.817 176.117 0.091 0.000 1.129 59 I CA -0.120 61.273 61.300 0.155 0.000 1.397 59 I CB 0.598 38.687 38.000 0.149 0.000 1.399 59 I HN 0.430 nan 8.210 nan 0.000 0.537 60 R N 5.049 125.605 120.500 0.092 0.000 2.419 60 R HA 0.606 4.876 4.340 -0.115 0.000 0.235 60 R C 0.060 176.409 176.300 0.082 0.000 0.899 60 R CA -0.151 55.992 56.100 0.072 0.000 1.048 60 R CB 0.649 30.988 30.300 0.065 0.000 1.182 60 R HN 0.525 nan 8.270 nan 0.000 0.544 61 A N 0.978 123.859 122.820 0.102 0.000 2.540 61 A HA 0.611 4.862 4.320 -0.115 0.000 0.297 61 A C -1.125 176.401 177.584 -0.096 0.000 1.056 61 A CA -0.403 51.708 52.037 0.123 0.000 0.700 61 A CB 1.783 20.973 19.000 0.316 0.000 1.280 61 A HN 0.346 nan 8.150 nan 0.000 0.398 62 S N 1.170 116.653 115.700 -0.363 0.000 2.558 62 S HA 0.860 5.261 4.470 -0.115 0.000 0.277 62 S C -0.932 173.290 174.600 -0.630 0.000 1.143 62 S CA -0.790 56.868 58.200 -0.903 0.000 0.865 62 S CB 1.610 64.552 63.200 -0.430 0.000 1.102 62 S HN 1.415 nan 8.310 nan 0.000 0.454 63 R N 0.512 120.571 120.500 -0.734 0.000 2.634 63 R HA 0.578 4.849 4.340 -0.115 0.000 0.263 63 R C -2.385 173.911 176.300 -0.007 0.000 1.060 63 R CA -0.396 55.619 56.100 -0.142 0.000 0.898 63 R CB 1.490 31.878 30.300 0.147 0.000 1.253 63 R HN 0.752 nan 8.270 nan 0.000 0.461 64 D N 1.248 121.683 120.400 0.058 0.000 2.481 64 D HA 0.384 4.955 4.640 -0.115 0.000 0.244 64 D C -1.339 175.076 176.300 0.191 0.000 1.057 64 D CA -0.040 54.021 54.000 0.101 0.000 0.848 64 D CB 1.781 42.608 40.800 0.045 0.000 1.388 64 D HN 0.499 nan 8.370 nan 0.000 0.475 65 H N 0.820 119.932 119.070 0.069 0.000 3.151 65 H HA 0.321 4.808 4.556 -0.115 0.000 0.333 65 H C 0.242 175.609 175.328 0.064 0.000 1.093 65 H CA -0.360 55.725 56.048 0.061 0.000 1.342 65 H CB 0.789 30.593 29.762 0.070 0.000 1.983 65 H HN 0.432 nan 8.280 nan 0.000 0.503 66 R N 0.673 120.878 120.500 -0.492 0.000 3.726 66 R HA -0.228 4.043 4.340 -0.115 0.000 0.510 66 R C 0.834 177.070 176.300 -0.108 0.000 0.241 66 R CA 1.879 57.793 56.100 -0.311 0.000 1.592 66 R CB -0.811 29.281 30.300 -0.346 0.000 0.955 66 R HN 0.886 nan 8.270 nan 0.000 0.585 67 E N 1.810 121.973 120.200 -0.062 0.000 2.494 67 E HA -0.014 4.267 4.350 -0.115 0.000 0.193 67 E C 0.115 176.720 176.600 0.009 0.000 1.074 67 E CA 0.687 57.072 56.400 -0.024 0.000 0.867 67 E CB 0.228 29.912 29.700 -0.028 0.000 0.924 67 E HN 0.279 nan 8.360 nan 0.000 0.502 68 I N 2.531 123.124 120.570 0.040 0.000 2.337 68 I HA 0.326 4.426 4.170 -0.115 0.000 0.285 68 I C 0.105 176.315 176.117 0.155 0.000 1.041 68 I CA -0.610 60.749 61.300 0.100 0.000 1.199 68 I CB 0.582 38.669 38.000 0.145 0.000 1.370 68 I HN -0.074 nan 8.210 nan 0.000 0.470 69 R N 5.913 126.501 120.500 0.145 0.000 2.711 69 R HA 0.763 5.034 4.340 -0.115 0.000 0.284 69 R C -0.872 175.578 176.300 0.251 0.000 0.968 69 R CA -0.691 55.501 56.100 0.153 0.000 0.924 69 R CB 2.730 33.072 30.300 0.070 0.000 1.162 69 R HN 0.493 nan 8.270 nan 0.000 0.465 70 F N -0.553 119.454 119.950 0.094 0.000 2.613 70 F HA 0.892 5.368 4.527 -0.086 0.000 0.314 70 F C -1.670 174.199 175.800 0.116 0.000 1.075 70 F CA -1.082 56.987 58.000 0.115 0.000 0.945 70 F CB 1.953 41.028 39.000 0.125 0.000 1.310 70 F HN 0.593 nan 8.300 nan 0.000 0.467 71 A N 1.431 124.320 122.820 0.114 0.000 2.517 71 A HA 0.719 4.970 4.320 -0.115 0.000 0.297 71 A C -1.434 176.403 177.584 0.422 0.000 1.050 71 A CA -0.688 51.377 52.037 0.047 0.000 0.694 71 A CB 1.543 20.571 19.000 0.047 0.000 1.277 71 A HN 0.850 nan 8.150 nan 0.000 0.400 72 T N 1.398 116.172 114.554 0.367 0.000 2.809 72 T HA 0.723 5.004 4.350 -0.115 0.000 0.284 72 T C 0.449 175.257 174.700 0.180 0.000 0.992 72 T CA 0.261 62.539 62.100 0.297 0.000 0.957 72 T CB 1.542 70.589 68.868 0.297 0.000 0.942 72 T HN 1.372 nan 8.240 nan 0.000 0.439 73 G N 1.726 110.492 108.800 -0.057 0.000 3.137 73 G HA2 0.812 4.702 3.960 -0.115 0.000 0.196 73 G HA3 0.812 4.702 3.960 -0.115 0.000 0.196 73 G C -0.669 174.046 174.900 -0.307 0.000 1.135 73 G CA -0.464 44.578 45.100 -0.096 0.000 0.803 73 G HN 0.839 nan 8.290 nan 0.000 0.619 74 T N -3.095 111.302 114.554 -0.263 0.000 2.906 74 T HA 0.635 4.916 4.350 -0.115 0.000 0.295 74 T C -1.857 172.783 174.700 -0.100 0.000 1.075 74 T CA -0.606 61.380 62.100 -0.190 0.000 1.005 74 T CB 2.301 71.125 68.868 -0.073 0.000 1.136 74 T HN 0.796 nan 8.240 nan 0.000 0.498 75 Y N 1.290 121.493 120.300 -0.160 0.000 2.329 75 Y HA 0.452 4.933 4.550 -0.116 0.000 0.328 75 Y C 0.385 176.276 175.900 -0.015 0.000 0.992 75 Y CA -0.938 57.143 58.100 -0.033 0.000 1.151 75 Y CB 1.150 39.608 38.460 -0.003 0.000 1.150 75 Y HN 0.970 nan 8.280 nan 0.000 0.450 76 K N 4.587 124.700 120.400 -0.479 0.000 3.016 76 K HA -0.261 3.990 4.320 -0.115 0.000 0.262 76 K C 0.939 177.454 176.600 -0.140 0.000 1.043 76 K CA 1.080 57.167 56.287 -0.333 0.000 0.761 76 K CB -1.588 30.680 32.500 -0.387 0.000 1.230 76 K HN 1.358 nan 8.250 nan 0.000 0.485 77 G N -1.195 107.546 108.800 -0.098 0.000 2.199 77 G HA2 -0.312 3.579 3.960 -0.115 0.000 0.254 77 G HA3 -0.312 3.579 3.960 -0.115 0.000 0.254 77 G C 0.201 175.075 174.900 -0.043 0.000 0.982 77 G CA 0.598 45.663 45.100 -0.058 0.000 0.632 77 G HN 0.323 nan 8.290 nan 0.000 0.529 78 T N 3.417 117.952 114.554 -0.032 0.000 2.806 78 T HA 0.533 4.814 4.350 -0.115 0.000 0.290 78 T C -2.353 172.315 174.700 -0.053 0.000 0.966 78 T CA -0.837 61.247 62.100 -0.026 0.000 1.060 78 T CB 2.010 70.879 68.868 0.002 0.000 0.927 78 T HN 0.044 nan 8.240 nan 0.000 0.485 79 P HA 0.205 nan 4.420 nan 0.000 0.264 79 P C -0.859 176.367 177.300 -0.124 0.000 1.193 79 P CA -0.261 62.782 63.100 -0.096 0.000 0.763 79 P CB 0.402 32.066 31.700 -0.059 0.000 0.810 80 V N 0.421 120.200 119.914 -0.225 0.000 2.888 80 V HA 0.736 4.787 4.120 -0.115 0.000 0.309 80 V C -0.705 175.286 176.094 -0.171 0.000 1.114 80 V CA -0.526 61.642 62.300 -0.221 0.000 0.940 80 V CB 2.216 33.849 31.823 -0.317 0.000 1.021 80 V HN 0.336 nan 8.190 nan 0.000 0.426 81 T N 3.184 117.753 114.554 0.024 0.000 2.824 81 T HA 0.610 4.891 4.350 -0.115 0.000 0.282 81 T C -0.678 174.194 174.700 0.286 0.000 0.993 81 T CA -0.392 61.830 62.100 0.204 0.000 0.967 81 T CB 1.681 70.655 68.868 0.177 0.000 0.960 81 T HN 1.077 nan 8.240 nan 0.000 0.441 82 V N 5.455 125.621 119.914 0.419 0.000 2.435 82 V HA 0.693 4.744 4.120 -0.115 0.000 0.290 82 V C -1.010 175.278 176.094 0.324 0.000 1.030 82 V CA -0.713 61.784 62.300 0.328 0.000 0.881 82 V CB 0.669 32.649 31.823 0.262 0.000 0.983 82 V HN 0.822 nan 8.190 nan 0.000 0.445 83 I N 6.218 126.982 120.570 0.324 0.000 2.466 83 I HA 0.430 4.531 4.170 -0.115 0.000 0.289 83 I C 0.010 176.260 176.117 0.222 0.000 1.026 83 I CA -0.502 60.987 61.300 0.316 0.000 1.078 83 I CB 2.459 40.685 38.000 0.376 0.000 1.249 83 I HN 0.717 nan 8.210 nan 0.000 0.429 84 S N 1.976 117.761 115.700 0.141 0.000 2.513 84 S HA 0.267 4.668 4.470 -0.115 0.000 0.276 84 S C 0.749 175.344 174.600 -0.009 0.000 1.254 84 S CA -0.230 58.007 58.200 0.062 0.000 1.053 84 S CB 1.343 64.574 63.200 0.051 0.000 0.958 84 S HN 0.803 nan 8.310 nan 0.000 0.491 85 T N -0.247 114.251 114.554 -0.093 0.000 3.022 85 T HA 0.517 4.798 4.350 -0.115 0.000 0.250 85 T C 1.226 175.864 174.700 -0.104 0.000 1.060 85 T CA 0.329 62.323 62.100 -0.177 0.000 1.013 85 T CB -0.877 67.775 68.868 -0.361 0.000 0.982 85 T HN 1.856 nan 8.240 nan 0.000 0.508 86 G N 2.070 110.834 108.800 -0.060 0.000 2.750 86 G HA2 -0.176 3.715 3.960 -0.115 0.000 0.228 86 G HA3 -0.176 3.715 3.960 -0.115 0.000 0.228 86 G C -0.419 174.452 174.900 -0.048 0.000 1.367 86 G CA -0.294 44.778 45.100 -0.046 0.000 0.871 86 G HN 0.612 nan 8.290 nan 0.000 0.560 87 M N 1.232 120.811 119.600 -0.035 0.000 2.188 87 M HA 0.541 4.952 4.480 -0.115 0.000 0.357 87 M C 0.761 177.049 176.300 -0.020 0.000 1.204 87 M CA 0.869 56.157 55.300 -0.020 0.000 1.095 87 M CB 0.946 33.538 32.600 -0.014 0.000 1.604 87 M HN 2.432 nan 8.290 nan 0.000 0.464 88 G N 0.888 109.683 108.800 -0.009 0.000 2.587 88 G HA2 -0.080 3.810 3.960 -0.115 0.000 0.686 88 G HA3 -0.080 3.810 3.960 -0.115 0.000 0.686 88 G C 0.034 174.929 174.900 -0.008 0.000 1.236 88 G CA -0.544 44.556 45.100 -0.000 0.000 0.820 88 G HN 0.853 nan 8.290 nan 0.000 0.645 89 V N -1.511 118.413 119.914 0.017 0.000 2.626 89 V HA -0.017 4.034 4.120 -0.115 0.000 0.252 89 V C 2.444 178.543 176.094 0.009 0.000 1.067 89 V CA 2.575 64.892 62.300 0.029 0.000 1.081 89 V CB -0.589 31.279 31.823 0.074 0.000 0.686 89 V HN 0.976 nan 8.190 nan 0.000 0.468 90 D N 1.262 121.661 120.400 -0.001 0.000 2.117 90 D HA -0.227 4.344 4.640 -0.115 0.000 0.198 90 D C 1.695 177.959 176.300 -0.060 0.000 0.982 90 D CA 1.947 55.934 54.000 -0.022 0.000 0.828 90 D CB -0.732 40.053 40.800 -0.025 0.000 0.967 90 D HN 0.497 nan 8.370 nan 0.000 0.464 91 N N 0.445 119.102 118.700 -0.073 0.000 2.166 91 N HA -0.068 4.603 4.740 -0.115 0.000 0.186 91 N C 1.863 177.293 175.510 -0.135 0.000 1.019 91 N CA 0.640 53.621 53.050 -0.114 0.000 0.856 91 N CB -0.159 38.265 38.487 -0.106 0.000 0.993 91 N HN 0.183 nan 8.380 nan 0.000 0.426 92 I N 1.279 121.782 120.570 -0.112 0.000 2.179 92 I HA -0.193 3.908 4.170 -0.115 0.000 0.242 92 I C 2.311 178.396 176.117 -0.053 0.000 1.088 92 I CA 1.200 62.433 61.300 -0.112 0.000 1.357 92 I CB -1.139 36.844 38.000 -0.029 0.000 1.051 92 I HN 0.332 nan 8.210 nan 0.000 0.409 93 E N 1.280 121.456 120.200 -0.040 0.000 2.085 93 E HA -0.220 4.061 4.350 -0.115 0.000 0.194 93 E C 2.368 178.965 176.600 -0.005 0.000 0.994 93 E CA 1.348 57.732 56.400 -0.027 0.000 0.801 93 E CB -0.071 29.631 29.700 0.003 0.000 0.743 93 E HN 0.462 nan 8.360 nan 0.000 0.453 94 I N 0.329 120.867 120.570 -0.053 0.000 2.099 94 I HA -0.292 3.809 4.170 -0.115 0.000 0.239 94 I C 2.588 178.703 176.117 -0.004 0.000 1.066 94 I CA 0.998 62.252 61.300 -0.077 0.000 1.324 94 I CB -0.284 37.558 38.000 -0.263 0.000 1.037 94 I HN -0.002 nan 8.210 nan 0.000 0.401 95 V N 0.853 120.746 119.914 -0.034 0.000 2.358 95 V HA -0.253 3.798 4.120 -0.115 0.000 0.246 95 V C 2.341 178.517 176.094 0.135 0.000 1.047 95 V CA 1.571 63.881 62.300 0.016 0.000 1.035 95 V CB -0.461 31.279 31.823 -0.139 0.000 0.658 95 V HN 0.362 nan 8.190 nan 0.000 0.452 96 L N -0.034 121.279 121.223 0.150 0.000 2.083 96 L HA -0.159 4.112 4.340 -0.115 0.000 0.209 96 L C 2.490 179.490 176.870 0.217 0.000 1.083 96 L CA 1.419 56.398 54.840 0.232 0.000 0.752 96 L CB -0.679 41.490 42.059 0.182 0.000 0.899 96 L HN 0.425 nan 8.230 nan 0.000 0.433 97 N N -0.006 118.795 118.700 0.169 0.000 2.120 97 N HA -0.202 4.469 4.740 -0.115 0.000 0.188 97 N C 1.662 177.325 175.510 0.254 0.000 1.024 97 N CA 1.442 54.625 53.050 0.222 0.000 0.852 97 N CB 0.006 38.603 38.487 0.184 0.000 1.003 97 N HN 0.495 nan 8.380 nan 0.000 0.424 98 E N 0.632 120.949 120.200 0.196 0.000 2.107 98 E HA -0.040 4.241 4.350 -0.115 0.000 0.191 98 E C 2.110 178.807 176.600 0.162 0.000 0.982 98 E CA 0.429 56.927 56.400 0.163 0.000 0.809 98 E CB 0.018 29.802 29.700 0.139 0.000 0.756 98 E HN 0.335 nan 8.360 nan 0.000 0.459 99 I N 0.945 121.638 120.570 0.205 0.000 2.208 99 I HA -0.304 3.797 4.170 -0.115 0.000 0.245 99 I C 2.598 178.886 176.117 0.285 0.000 1.097 99 I CA 1.337 62.766 61.300 0.215 0.000 1.363 99 I CB -0.307 37.855 38.000 0.271 0.000 1.051 99 I HN 0.163 nan 8.210 nan 0.000 0.413 100 H N 1.252 120.489 119.070 0.278 0.000 2.319 100 H HA -0.191 4.351 4.556 -0.022 0.000 0.297 100 H C 2.128 177.648 175.328 0.320 0.000 1.097 100 H CA 1.939 58.185 56.048 0.331 0.000 1.285 100 H CB -0.176 29.738 29.762 0.254 0.000 1.368 100 H HN 0.316 nan 8.280 nan 0.000 0.495 101 A N 0.436 123.360 122.820 0.173 0.000 1.902 101 A HA -0.076 4.175 4.320 -0.115 0.000 0.217 101 A C 2.684 180.209 177.584 -0.099 0.000 1.181 101 A CA 1.458 53.486 52.037 -0.016 0.000 0.623 101 A CB -0.890 18.123 19.000 0.021 0.000 0.818 101 A HN 0.468 nan 8.150 nan 0.000 0.443 102 L N -0.864 120.345 121.223 -0.022 0.000 2.083 102 L HA -0.177 4.094 4.340 -0.115 0.000 0.209 102 L C 2.470 179.288 176.870 -0.087 0.000 1.083 102 L CA 1.281 56.089 54.840 -0.054 0.000 0.752 102 L CB -0.336 41.703 42.059 -0.034 0.000 0.899 102 L HN 0.253 nan 8.230 nan 0.000 0.433 103 K N -0.181 120.172 120.400 -0.080 0.000 2.211 103 K HA 0.002 4.253 4.320 -0.115 0.000 0.201 103 K C 1.430 177.786 176.600 -0.406 0.000 1.052 103 K CA 0.988 57.177 56.287 -0.163 0.000 0.973 103 K CB 0.258 32.706 32.500 -0.087 0.000 0.766 103 K HN 0.409 nan 8.250 nan 0.000 0.466 104 E N -1.161 118.820 120.200 -0.366 0.000 2.572 104 E HA 0.026 4.306 4.350 -0.115 0.000 0.220 104 E C -0.651 175.769 176.600 -0.300 0.000 0.945 104 E CA -0.214 55.963 56.400 -0.372 0.000 1.070 104 E CB 0.517 30.073 29.700 -0.239 0.000 1.090 104 E HN 0.028 nan 8.360 nan 0.000 0.506 105 Y N 2.465 122.323 120.300 -0.737 0.000 2.404 105 Y HA 0.144 4.559 4.550 -0.226 0.000 0.344 105 Y C -0.381 175.179 175.900 -0.567 0.000 0.970 105 Y CA -1.287 56.174 58.100 -1.066 0.000 1.180 105 Y CB 0.620 38.188 38.460 -1.486 0.000 1.138 105 Y HN -0.211 nan 8.280 nan 0.000 0.510 106 D N 6.466 126.307 120.400 -0.932 0.000 2.402 106 D HA 0.057 4.628 4.640 -0.115 0.000 0.235 106 D C 0.715 176.526 176.300 -0.816 0.000 1.226 106 D CA 0.266 53.871 54.000 -0.657 0.000 0.918 106 D CB 0.620 41.144 40.800 -0.460 0.000 1.043 106 D HN 0.816 nan 8.370 nan 0.000 0.506 107 M N 1.804 121.094 119.600 -0.516 0.000 2.229 107 M HA -0.101 4.310 4.480 -0.115 0.000 0.264 107 M C 1.862 178.021 176.300 -0.235 0.000 1.063 107 M CA 0.985 56.096 55.300 -0.316 0.000 1.114 107 M CB 0.072 32.611 32.600 -0.102 0.000 1.387 107 M HN 0.439 nan 8.290 nan 0.000 0.420 108 E N 0.499 120.571 120.200 -0.212 0.000 2.110 108 E HA -0.185 4.096 4.350 -0.115 0.000 0.193 108 E C 1.756 178.262 176.600 -0.157 0.000 0.988 108 E CA 1.137 57.448 56.400 -0.148 0.000 0.804 108 E CB 0.224 29.848 29.700 -0.126 0.000 0.745 108 E HN 0.461 nan 8.360 nan 0.000 0.458 109 R N -1.486 118.879 120.500 -0.224 0.000 2.308 109 R HA 0.133 4.404 4.340 -0.115 0.000 0.202 109 R C 0.774 176.943 176.300 -0.218 0.000 0.898 109 R CA 0.479 56.462 56.100 -0.195 0.000 1.046 109 R CB 0.979 31.163 30.300 -0.193 0.000 1.026 109 R HN 0.188 nan 8.270 nan 0.000 0.512 110 G N 2.678 111.276 108.800 -0.336 0.000 2.314 110 G HA2 -0.299 3.592 3.960 -0.115 0.000 0.292 110 G HA3 -0.299 3.592 3.960 -0.115 0.000 0.292 110 G C -0.340 174.398 174.900 -0.270 0.000 1.059 110 G CA 0.756 45.691 45.100 -0.274 0.000 0.982 110 G HN 0.460 nan 8.290 nan 0.000 0.505 111 Q N -1.991 117.461 119.800 -0.581 0.000 2.435 111 Q HA 0.557 4.828 4.340 -0.115 0.000 0.282 111 Q C -0.854 174.876 176.000 -0.450 0.000 1.020 111 Q CA -1.446 54.187 55.803 -0.284 0.000 0.820 111 Q CB 1.199 29.848 28.738 -0.147 0.000 1.436 111 Q HN 0.213 nan 8.270 nan 0.000 0.395 112 W N 1.640 122.901 121.300 -0.065 0.000 2.218 112 W HA 0.355 5.005 4.660 -0.017 0.000 0.326 112 W C 0.574 176.983 176.519 -0.183 0.000 1.276 112 W CA -0.215 57.094 57.345 -0.059 0.000 1.210 112 W CB 0.692 30.180 29.460 0.047 0.000 1.143 112 W HN 0.371 nan 8.180 nan 0.000 0.563 113 R N 2.649 123.165 120.500 0.026 0.000 2.643 113 R HA 0.066 4.337 4.340 -0.115 0.000 0.270 113 R C 0.161 176.497 176.300 0.059 0.000 1.061 113 R CA -0.531 55.533 56.100 -0.061 0.000 1.107 113 R CB 0.224 30.523 30.300 -0.002 0.000 0.999 113 R HN 0.389 nan 8.270 nan 0.000 0.460 114 H N 2.190 121.380 119.070 0.201 0.000 2.690 114 H HA 0.220 4.713 4.556 -0.105 0.000 0.365 114 H C 0.357 175.951 175.328 0.444 0.000 1.142 114 H CA 0.262 56.483 56.048 0.290 0.000 1.417 114 H CB 0.776 30.686 29.762 0.247 0.000 1.446 114 H HN 0.282 nan 8.280 nan 0.000 0.599 115 R N 1.015 121.849 120.500 0.557 0.000 2.803 115 R HA 0.288 4.559 4.340 -0.115 0.000 0.276 115 R C -0.051 176.346 176.300 0.161 0.000 0.978 115 R CA -1.032 55.313 56.100 0.408 0.000 0.939 115 R CB 2.170 32.637 30.300 0.280 0.000 1.179 115 R HN 0.466 nan 8.270 nan 0.000 0.472 116 K N 0.625 120.893 120.400 -0.221 0.000 2.484 116 K HA 0.036 4.287 4.320 -0.115 0.000 0.280 116 K C 0.818 177.279 176.600 -0.231 0.000 1.013 116 K CA 1.273 57.203 56.287 -0.595 0.000 1.029 116 K CB 0.524 32.707 32.500 -0.530 0.000 0.902 116 K HN 0.938 nan 8.250 nan 0.000 0.481 117 G N 2.604 111.281 108.800 -0.204 0.000 2.213 117 G HA2 -0.211 3.680 3.960 -0.115 0.000 0.236 117 G HA3 -0.211 3.680 3.960 -0.115 0.000 0.236 117 G C -0.255 174.641 174.900 -0.007 0.000 0.991 117 G CA -0.206 44.847 45.100 -0.078 0.000 0.629 117 G HN 0.666 nan 8.290 nan 0.000 0.517 118 D N 0.926 121.352 120.400 0.043 0.000 2.493 118 D HA 0.479 5.050 4.640 -0.115 0.000 0.240 118 D C 1.604 177.942 176.300 0.064 0.000 1.142 118 D CA 0.789 54.844 54.000 0.092 0.000 0.872 118 D CB 1.028 41.941 40.800 0.188 0.000 1.173 118 D HN 0.504 nan 8.370 nan 0.000 0.467 119 A N 3.744 126.594 122.820 0.051 0.000 1.849 119 A HA -0.199 4.051 4.320 -0.115 0.000 0.217 119 A C 1.273 178.877 177.584 0.033 0.000 1.202 119 A CA 1.357 53.415 52.037 0.035 0.000 0.629 119 A CB -0.106 18.913 19.000 0.032 0.000 0.834 119 A HN 0.544 nan 8.150 nan 0.000 0.447 120 D N -0.041 120.384 120.400 0.042 0.000 2.395 120 D HA 0.423 4.993 4.640 -0.115 0.000 0.226 120 D C 0.275 176.567 176.300 -0.014 0.000 1.146 120 D CA 0.579 54.596 54.000 0.028 0.000 0.830 120 D CB -0.104 40.723 40.800 0.046 0.000 0.958 120 D HN 0.434 nan 8.370 nan 0.000 0.501 121 A N 1.749 124.535 122.820 -0.057 0.000 2.354 121 A HA 0.462 4.713 4.320 -0.115 0.000 0.269 121 A C -2.120 175.347 177.584 -0.195 0.000 1.109 121 A CA -1.043 50.803 52.037 -0.319 0.000 0.800 121 A CB 0.138 18.999 19.000 -0.232 0.000 1.045 121 A HN -0.088 nan 8.150 nan 0.000 0.489 122 P HA 0.052 nan 4.420 nan 0.000 0.266 122 P C 0.986 178.268 177.300 -0.030 0.000 1.195 122 P CA 0.396 63.417 63.100 -0.130 0.000 0.768 122 P CB 0.693 32.304 31.700 -0.148 0.000 0.838 123 S N 1.888 117.614 115.700 0.044 0.000 2.419 123 S HA -0.175 4.226 4.470 -0.115 0.000 0.233 123 S C 1.736 176.445 174.600 0.181 0.000 1.016 123 S CA 0.965 59.253 58.200 0.146 0.000 0.974 123 S CB -0.983 62.267 63.200 0.083 0.000 0.786 123 S HN 0.499 nan 8.310 nan 0.000 0.492 124 A N 1.401 124.233 122.820 0.021 0.000 2.067 124 A HA 0.514 4.765 4.320 -0.115 0.000 0.217 124 A C 1.738 179.143 177.584 -0.299 0.000 1.156 124 A CA 1.050 53.065 52.037 -0.038 0.000 0.683 124 A CB -1.204 17.767 19.000 -0.048 0.000 0.808 124 A HN 1.453 nan 8.150 nan 0.000 0.455 125 G N -0.870 107.551 108.800 -0.632 0.000 2.554 125 G HA2 -0.167 3.723 3.960 -0.115 0.000 0.253 125 G HA3 -0.167 3.723 3.960 -0.115 0.000 0.253 125 G C -2.481 172.179 174.900 -0.400 0.000 1.172 125 G CA -0.208 44.161 45.100 -1.218 0.000 0.950 125 G HN 0.507 nan 8.290 nan 0.000 0.557 126 P HA 0.595 nan 4.420 nan 0.000 0.271 126 P C -0.680 176.379 177.300 -0.403 0.000 1.233 126 P CA -0.035 62.876 63.100 -0.315 0.000 0.789 126 P CB 0.152 31.799 31.700 -0.088 0.000 0.951 127 F N -0.073 119.964 119.950 0.146 0.000 2.495 127 F HA 0.424 4.879 4.527 -0.120 0.000 0.327 127 F C 0.058 175.970 175.800 0.186 0.000 1.103 127 F CA -0.763 57.345 58.000 0.180 0.000 0.949 127 F CB 0.819 39.894 39.000 0.125 0.000 1.142 127 F HN 0.146 nan 8.300 nan 0.000 0.457 128 F N 2.968 123.091 119.950 0.289 0.000 2.410 128 F HA 0.297 4.795 4.527 -0.047 0.000 0.348 128 F C 0.102 176.017 175.800 0.192 0.000 1.106 128 F CA -0.521 57.596 58.000 0.195 0.000 1.163 128 F CB 0.477 39.587 39.000 0.184 0.000 1.129 128 F HN 0.375 nan 8.300 nan 0.000 0.516 129 D N 8.684 128.760 120.400 -0.539 0.000 2.428 129 D HA 0.292 4.863 4.640 -0.115 0.000 0.221 129 D C -1.954 174.019 176.300 -0.546 0.000 1.123 129 D CA -2.580 51.202 54.000 -0.364 0.000 0.869 129 D CB 1.592 42.242 40.800 -0.250 0.000 1.032 129 D HN 0.238 nan 8.370 nan 0.000 0.506 130 P HA -0.129 nan 4.420 nan 0.000 0.222 130 P C 1.231 178.585 177.300 0.090 0.000 1.147 130 P CA 0.832 64.084 63.100 0.252 0.000 0.790 130 P CB 0.074 32.054 31.700 0.466 0.000 0.780 131 S N -1.201 114.484 115.700 -0.025 0.000 2.507 131 S HA -0.113 4.288 4.470 -0.115 0.000 0.235 131 S C 1.764 176.282 174.600 -0.138 0.000 0.988 131 S CA 1.472 59.633 58.200 -0.066 0.000 0.944 131 S CB -1.880 61.282 63.200 -0.063 0.000 0.762 131 S HN 0.317 nan 8.310 nan 0.000 0.526 132 T N -0.542 113.892 114.554 -0.199 0.000 2.995 132 T HA 0.175 4.455 4.350 -0.115 0.000 0.269 132 T C 0.834 175.414 174.700 -0.200 0.000 1.091 132 T CA 0.237 62.212 62.100 -0.209 0.000 1.128 132 T CB -0.510 68.195 68.868 -0.271 0.000 0.891 132 T HN 0.218 nan 8.240 nan 0.000 0.492 133 M N 2.715 122.171 119.600 -0.239 0.000 2.162 133 M HA 0.395 4.806 4.480 -0.115 0.000 0.356 133 M C -0.398 175.787 176.300 -0.191 0.000 1.303 133 M CA -0.071 55.053 55.300 -0.293 0.000 1.116 133 M CB 0.691 32.865 32.600 -0.709 0.000 1.632 133 M HN 0.089 nan 8.290 nan 0.000 0.469 134 K N 5.574 125.873 120.400 -0.169 0.000 2.502 134 K HA 0.661 4.911 4.320 -0.115 0.000 0.254 134 K C -0.862 175.644 176.600 -0.158 0.000 0.947 134 K CA -0.258 55.943 56.287 -0.143 0.000 0.834 134 K CB 1.935 34.359 32.500 -0.127 0.000 1.112 134 K HN 0.676 nan 8.250 nan 0.000 0.427 135 I N 4.438 124.910 120.570 -0.164 0.000 2.447 135 I HA 0.449 4.549 4.170 -0.115 0.000 0.287 135 I C -0.432 175.553 176.117 -0.220 0.000 1.023 135 I CA -0.780 60.356 61.300 -0.274 0.000 1.083 135 I CB 1.420 39.206 38.000 -0.358 0.000 1.245 135 I HN 0.380 nan 8.210 nan 0.000 0.434 136 I N 5.691 126.136 120.570 -0.209 0.000 2.466 136 I HA 0.416 4.517 4.170 -0.115 0.000 0.289 136 I C -0.020 176.063 176.117 -0.055 0.000 1.026 136 I CA -0.690 60.546 61.300 -0.106 0.000 1.078 136 I CB 2.036 39.991 38.000 -0.075 0.000 1.249 136 I HN 0.568 nan 8.210 nan 0.000 0.429 137 R N 5.833 126.350 120.500 0.029 0.000 2.298 137 R HA 0.456 4.727 4.340 -0.115 0.000 0.310 137 R C -1.367 174.973 176.300 0.067 0.000 1.068 137 R CA -0.465 55.709 56.100 0.125 0.000 0.957 137 R CB 0.887 31.291 30.300 0.173 0.000 1.003 137 R HN 0.517 nan 8.270 nan 0.000 0.454 138 L N 5.165 126.430 121.223 0.070 0.000 2.318 138 L HA 0.621 4.892 4.340 -0.115 0.000 0.277 138 L C -0.623 176.274 176.870 0.044 0.000 1.008 138 L CA 0.094 54.952 54.840 0.031 0.000 0.846 138 L CB 1.363 43.421 42.059 -0.002 0.000 1.220 138 L HN 0.822 nan 8.230 nan 0.000 0.423 139 G N 2.112 110.936 108.800 0.040 0.000 3.176 139 G HA2 0.718 4.609 3.960 -0.115 0.000 0.272 139 G HA3 0.718 4.609 3.960 -0.115 0.000 0.272 139 G C -0.964 173.959 174.900 0.038 0.000 1.349 139 G CA 0.009 45.136 45.100 0.045 0.000 0.953 139 G HN 0.622 nan 8.290 nan 0.000 0.559 140 T N -3.161 111.421 114.554 0.048 0.000 2.942 140 T HA 0.687 4.968 4.350 -0.115 0.000 0.289 140 T C -0.079 174.658 174.700 0.062 0.000 1.044 140 T CA -0.245 61.887 62.100 0.055 0.000 1.023 140 T CB 1.071 69.978 68.868 0.065 0.000 1.123 140 T HN 1.828 nan 8.240 nan 0.000 0.512 141 C N -0.672 118.665 119.300 0.061 0.000 3.295 141 C HA 0.976 5.367 4.460 -0.115 0.000 0.341 141 C C 0.439 175.453 174.990 0.041 0.000 1.418 141 C CA -0.519 58.527 59.018 0.047 0.000 1.240 141 C CB 0.928 28.688 27.740 0.032 0.000 1.562 141 C HN 1.355 nan 8.230 nan 0.000 0.457 142 G N 0.132 108.934 108.800 0.003 0.000 2.434 142 G HA2 0.641 4.532 3.960 -0.115 0.000 0.330 142 G HA3 0.641 4.532 3.960 -0.115 0.000 0.330 142 G C -0.843 174.055 174.900 -0.004 0.000 1.155 142 G CA -0.131 44.964 45.100 -0.008 0.000 0.917 142 G HN 1.477 nan 8.290 nan 0.000 0.493 143 S N 0.370 116.074 115.700 0.006 0.000 2.561 143 S HA 0.636 5.037 4.470 -0.115 0.000 0.303 143 S C -1.934 172.663 174.600 -0.004 0.000 1.110 143 S CA -1.500 56.700 58.200 0.001 0.000 1.034 143 S CB 2.489 65.691 63.200 0.004 0.000 1.010 143 S HN 0.366 nan 8.310 nan 0.000 0.482 144 P HA 0.252 nan 4.420 nan 0.000 0.255 144 P C -0.052 177.237 177.300 -0.019 0.000 1.248 144 P CA 0.016 63.106 63.100 -0.017 0.000 0.807 144 P CB 0.067 31.754 31.700 -0.023 0.000 1.150 145 A N 0.908 123.718 122.820 -0.017 0.000 2.276 145 A HA 0.255 4.505 4.320 -0.115 0.000 0.300 145 A C 1.441 179.013 177.584 -0.020 0.000 1.235 145 A CA -0.218 51.805 52.037 -0.024 0.000 0.867 145 A CB 0.533 19.519 19.000 -0.024 0.000 1.137 145 A HN -0.121 nan 8.150 nan 0.000 0.527 146 E N 2.624 122.811 120.200 -0.022 0.000 2.110 146 E HA -0.190 4.091 4.350 -0.115 0.000 0.193 146 E C 1.932 178.519 176.600 -0.022 0.000 0.988 146 E CA 2.391 58.781 56.400 -0.017 0.000 0.804 146 E CB -0.244 29.445 29.700 -0.017 0.000 0.745 146 E HN 0.736 nan 8.360 nan 0.000 0.458 147 S N -0.609 115.074 115.700 -0.029 0.000 2.423 147 S HA -0.024 4.377 4.470 -0.115 0.000 0.231 147 S C 0.938 175.513 174.600 -0.041 0.000 1.014 147 S CA 0.527 58.706 58.200 -0.035 0.000 0.965 147 S CB -0.421 62.755 63.200 -0.040 0.000 0.785 147 S HN 0.038 nan 8.310 nan 0.000 0.495 148 V N 4.936 124.827 119.914 -0.038 0.000 2.446 148 V HA 0.271 4.322 4.120 -0.115 0.000 0.276 148 V C -2.178 173.881 176.094 -0.059 0.000 1.030 148 V CA -1.681 60.592 62.300 -0.045 0.000 1.033 148 V CB 0.219 32.023 31.823 -0.031 0.000 0.993 148 V HN 0.305 nan 8.190 nan 0.000 0.477 149 P HA 0.249 nan 4.420 nan 0.000 0.272 149 P C -2.650 174.539 177.300 -0.185 0.000 1.223 149 P CA -1.708 61.321 63.100 -0.118 0.000 0.784 149 P CB -0.168 31.467 31.700 -0.108 0.000 0.923 150 P HA 0.046 nan 4.420 nan 0.000 0.262 150 P C 0.428 177.477 177.300 -0.418 0.000 1.182 150 P CA 0.587 63.298 63.100 -0.648 0.000 0.761 150 P CB -0.021 30.800 31.700 -1.465 0.000 0.795 151 L N -1.244 119.812 121.223 -0.278 0.000 4.696 151 L HA -0.298 3.973 4.340 -0.115 0.000 0.425 151 L C 0.797 177.617 176.870 -0.085 0.000 1.115 151 L CA 0.486 55.245 54.840 -0.134 0.000 0.996 151 L CB -2.163 39.821 42.059 -0.126 0.000 2.077 151 L HN 0.438 nan 8.230 nan 0.000 0.792 152 A N 0.330 123.100 122.820 -0.084 0.000 2.406 152 A HA 0.454 4.705 4.320 -0.115 0.000 0.243 152 A C -0.105 177.476 177.584 -0.005 0.000 1.082 152 A CA -0.029 51.988 52.037 -0.035 0.000 0.786 152 A CB 0.471 19.449 19.000 -0.037 0.000 1.029 152 A HN 0.224 nan 8.150 nan 0.000 0.495 153 L N 1.821 123.064 121.223 0.033 0.000 2.255 153 L HA 0.567 4.838 4.340 -0.115 0.000 0.289 153 L C 0.439 177.354 176.870 0.074 0.000 1.046 153 L CA 0.155 55.018 54.840 0.039 0.000 0.816 153 L CB 0.517 42.589 42.059 0.021 0.000 1.197 153 L HN 0.701 nan 8.230 nan 0.000 0.427 154 A N 5.749 128.597 122.820 0.048 0.000 2.279 154 A HA 0.617 4.868 4.320 -0.115 0.000 0.306 154 A C -0.609 177.009 177.584 0.056 0.000 1.300 154 A CA -0.504 51.566 52.037 0.055 0.000 0.925 154 A CB 0.282 19.304 19.000 0.036 0.000 1.152 154 A HN 0.491 nan 8.150 nan 0.000 0.544 155 V N 3.205 123.166 119.914 0.079 0.000 2.407 155 V HA 0.276 4.327 4.120 -0.115 0.000 0.278 155 V C 0.647 176.773 176.094 0.052 0.000 1.037 155 V CA -0.332 62.003 62.300 0.058 0.000 0.900 155 V CB 1.438 33.305 31.823 0.073 0.000 0.983 155 V HN 0.881 nan 8.190 nan 0.000 0.459 156 T N 5.975 120.550 114.554 0.034 0.000 2.814 156 T HA 0.235 4.516 4.350 -0.115 0.000 0.297 156 T C 0.783 175.484 174.700 0.003 0.000 0.956 156 T CA 0.008 62.125 62.100 0.029 0.000 1.123 156 T CB 1.201 70.086 68.868 0.028 0.000 0.902 156 T HN 0.725 nan 8.240 nan 0.000 0.528 157 R N 1.985 122.480 120.500 -0.009 0.000 1.921 157 R HA 0.172 4.443 4.340 -0.115 0.000 0.190 157 R C 0.000 176.172 176.300 -0.213 0.000 1.595 157 R CA 0.041 56.069 56.100 -0.120 0.000 1.236 157 R CB 0.056 30.296 30.300 -0.099 0.000 1.010 157 R HN 0.699 nan 8.270 nan 0.000 0.482 158 H N -0.875 118.200 119.070 0.008 0.000 2.508 158 H HA 0.556 5.043 4.556 -0.115 0.000 0.358 158 H C -0.846 174.472 175.328 -0.017 0.000 1.212 158 H CA -0.118 55.918 56.048 -0.020 0.000 1.356 158 H CB 1.669 31.389 29.762 -0.070 0.000 1.525 158 H HN 0.490 nan 8.280 nan 0.000 0.578 159 A N 1.507 124.386 122.820 0.098 0.000 2.414 159 A HA 0.575 4.826 4.320 -0.115 0.000 0.306 159 A C -0.990 176.563 177.584 -0.051 0.000 1.054 159 A CA -0.654 51.397 52.037 0.024 0.000 0.724 159 A CB 0.817 19.834 19.000 0.027 0.000 1.267 159 A HN 0.623 nan 8.150 nan 0.000 0.418 160 I N 1.880 122.390 120.570 -0.100 0.000 2.339 160 I HA 0.430 4.531 4.170 -0.115 0.000 0.290 160 I C 0.891 176.818 176.117 -0.316 0.000 0.994 160 I CA -0.367 60.821 61.300 -0.188 0.000 1.191 160 I CB 2.013 39.943 38.000 -0.116 0.000 1.343 160 I HN 0.741 nan 8.210 nan 0.000 0.458 161 G N 6.418 114.819 108.800 -0.666 0.000 2.448 161 G HA2 0.360 4.251 3.960 -0.115 0.000 0.309 161 G HA3 0.360 4.251 3.960 -0.115 0.000 0.309 161 G C 0.619 175.200 174.900 -0.531 0.000 1.027 161 G CA -0.439 44.055 45.100 -1.011 0.000 1.104 161 G HN 0.687 nan 8.290 nan 0.000 0.428 162 M N 1.546 120.997 119.600 -0.249 0.000 2.514 162 M HA 0.071 4.482 4.480 -0.115 0.000 0.258 162 M C 1.175 177.454 176.300 -0.035 0.000 1.119 162 M CA 0.165 55.399 55.300 -0.110 0.000 1.111 162 M CB -0.099 32.458 32.600 -0.073 0.000 1.390 162 M HN 0.603 nan 8.290 nan 0.000 0.475 163 D N 1.042 121.434 120.400 -0.013 0.000 2.380 163 D HA -0.045 4.525 4.640 -0.115 0.000 0.254 163 D C 0.239 176.660 176.300 0.202 0.000 1.288 163 D CA 0.077 54.129 54.000 0.086 0.000 1.008 163 D CB 0.208 41.071 40.800 0.106 0.000 1.099 163 D HN 0.188 nan 8.370 nan 0.000 0.537 164 N N -1.955 116.868 118.700 0.205 0.000 2.197 164 N HA -0.021 4.650 4.740 -0.115 0.000 0.228 164 N C 0.693 176.320 175.510 0.195 0.000 1.212 164 N CA -0.264 52.908 53.050 0.204 0.000 0.883 164 N CB 0.193 38.770 38.487 0.150 0.000 1.107 164 N HN 0.258 nan 8.380 nan 0.000 0.519 165 T N 0.182 114.852 114.554 0.193 0.000 2.708 165 T HA -0.066 4.215 4.350 -0.115 0.000 0.266 165 T C 1.430 176.197 174.700 0.112 0.000 1.037 165 T CA 1.865 64.072 62.100 0.179 0.000 1.146 165 T CB -0.214 68.724 68.868 0.117 0.000 0.865 165 T HN 0.323 nan 8.240 nan 0.000 0.435 166 S N 1.277 116.809 115.700 -0.280 0.000 2.515 166 S HA 0.149 4.550 4.470 -0.115 0.000 0.231 166 S C 1.860 176.108 174.600 -0.586 0.000 0.987 166 S CA 0.322 58.122 58.200 -0.667 0.000 0.936 166 S CB -0.388 61.794 63.200 -1.696 0.000 0.766 166 S HN 0.396 nan 8.310 nan 0.000 0.528 167 L N -0.208 120.749 121.223 -0.442 0.000 2.353 167 L HA -0.096 4.175 4.340 -0.115 0.000 0.220 167 L C 1.379 177.982 176.870 -0.446 0.000 1.133 167 L CA 1.143 55.740 54.840 -0.404 0.000 0.798 167 L CB -0.562 41.283 42.059 -0.357 0.000 0.922 167 L HN 0.381 nan 8.230 nan 0.000 0.445 168 Y N -2.226 118.034 120.300 -0.065 0.000 2.490 168 Y HA -0.042 4.438 4.550 -0.116 0.000 0.281 168 Y C 0.654 176.388 175.900 -0.277 0.000 1.174 168 Y CA 0.300 58.325 58.100 -0.125 0.000 1.295 168 Y CB -0.026 38.371 38.460 -0.106 0.000 1.062 168 Y HN 0.077 nan 8.280 nan 0.000 0.522 169 Y N -1.307 118.962 120.300 -0.053 0.000 2.669 169 Y HA 0.265 4.741 4.550 -0.124 0.000 0.302 169 Y C 0.870 176.780 175.900 0.017 0.000 1.000 169 Y CA -0.740 57.369 58.100 0.014 0.000 1.222 169 Y CB 0.197 38.724 38.460 0.112 0.000 1.209 169 Y HN -0.062 nan 8.280 nan 0.000 0.571 170 S N -0.426 115.282 115.700 0.012 0.000 3.445 170 S HA -0.350 4.051 4.470 -0.115 0.000 0.319 170 S C 1.669 176.275 174.600 0.009 0.000 1.209 170 S CA 0.698 58.896 58.200 -0.004 0.000 0.934 170 S CB -1.318 61.902 63.200 0.034 0.000 0.999 170 S HN 0.752 nan 8.310 nan 0.000 0.582 171 A N 0.657 123.394 122.820 -0.138 0.000 2.019 171 A HA 0.220 4.471 4.320 -0.115 0.000 0.219 171 A C 2.203 179.733 177.584 -0.091 0.000 1.164 171 A CA 1.740 53.639 52.037 -0.231 0.000 0.644 171 A CB -0.901 17.542 19.000 -0.928 0.000 0.805 171 A HN 0.960 nan 8.150 nan 0.000 0.449 172 G N -1.097 107.638 108.800 -0.108 0.000 2.534 172 G HA2 0.011 3.901 3.960 -0.115 0.000 0.217 172 G HA3 0.011 3.901 3.960 -0.115 0.000 0.217 172 G C 1.378 176.263 174.900 -0.025 0.000 1.128 172 G CA 1.811 46.875 45.100 -0.060 0.000 0.784 172 G HN 0.715 nan 8.290 nan 0.000 0.542 173 T N -3.091 111.455 114.554 -0.014 0.000 2.954 173 T HA 0.319 4.599 4.350 -0.115 0.000 0.252 173 T C 1.012 175.723 174.700 0.018 0.000 0.983 173 T CA -0.550 61.548 62.100 -0.003 0.000 0.941 173 T CB 0.448 69.307 68.868 -0.015 0.000 1.141 173 T HN 0.086 nan 8.240 nan 0.000 0.500 174 R N 2.156 122.682 120.500 0.044 0.000 2.491 174 R HA 0.325 4.596 4.340 -0.115 0.000 0.283 174 R C -0.122 176.208 176.300 0.050 0.000 1.072 174 R CA -0.099 56.033 56.100 0.053 0.000 1.048 174 R CB 0.521 30.875 30.300 0.090 0.000 0.983 174 R HN 0.499 nan 8.270 nan 0.000 0.450 175 E N 1.082 121.298 120.200 0.027 0.000 2.415 175 E HA -0.004 4.277 4.350 -0.115 0.000 0.262 175 E C 0.084 176.701 176.600 0.028 0.000 1.038 175 E CA 0.405 56.817 56.400 0.021 0.000 0.921 175 E CB 0.826 30.530 29.700 0.007 0.000 0.950 175 E HN 0.581 nan 8.360 nan 0.000 0.438 176 T N -1.284 113.286 114.554 0.027 0.000 2.907 176 T HA 0.424 4.705 4.350 -0.115 0.000 0.290 176 T C 0.152 174.860 174.700 0.013 0.000 1.066 176 T CA -0.990 61.128 62.100 0.031 0.000 1.012 176 T CB 1.419 70.316 68.868 0.048 0.000 1.184 176 T HN 0.422 nan 8.240 nan 0.000 0.522 177 S N 0.840 116.548 115.700 0.014 0.000 2.589 177 S HA 0.227 4.628 4.470 -0.115 0.000 0.265 177 S C 1.185 175.780 174.600 -0.008 0.000 1.342 177 S CA -0.737 57.467 58.200 0.007 0.000 1.005 177 S CB 0.356 63.570 63.200 0.022 0.000 0.909 177 S HN 0.709 nan 8.310 nan 0.000 0.555 178 K N 1.038 121.431 120.400 -0.011 0.000 2.063 178 K HA -0.122 4.129 4.320 -0.115 0.000 0.208 178 K C 1.538 178.109 176.600 -0.049 0.000 1.048 178 K CA 1.667 57.941 56.287 -0.022 0.000 0.928 178 K CB -0.868 31.624 32.500 -0.014 0.000 0.713 178 K HN 0.667 nan 8.250 nan 0.000 0.442 179 D N 1.064 121.431 120.400 -0.055 0.000 2.117 179 D HA -0.135 4.436 4.640 -0.115 0.000 0.197 179 D C 2.067 178.225 176.300 -0.237 0.000 0.987 179 D CA 1.049 54.964 54.000 -0.142 0.000 0.829 179 D CB -0.072 40.655 40.800 -0.122 0.000 0.961 179 D HN 0.302 nan 8.370 nan 0.000 0.460 180 Q N 0.032 119.743 119.800 -0.148 0.000 2.119 180 Q HA -0.134 4.137 4.340 -0.115 0.000 0.201 180 Q C 2.224 178.148 176.000 -0.125 0.000 0.972 180 Q CA 0.885 56.603 55.803 -0.141 0.000 0.847 180 Q CB -0.048 28.680 28.738 -0.017 0.000 0.903 180 Q HN 0.431 nan 8.270 nan 0.000 0.433 181 Q N 0.227 119.979 119.800 -0.080 0.000 2.124 181 Q HA -0.223 4.048 4.340 -0.115 0.000 0.202 181 Q C 1.889 177.842 176.000 -0.078 0.000 0.977 181 Q CA 1.309 57.076 55.803 -0.060 0.000 0.850 181 Q CB 0.018 28.735 28.738 -0.034 0.000 0.901 181 Q HN 0.216 nan 8.270 nan 0.000 0.429 182 E N 1.020 121.160 120.200 -0.100 0.000 2.072 182 E HA -0.140 4.141 4.350 -0.115 0.000 0.191 182 E C 1.658 178.176 176.600 -0.137 0.000 0.985 182 E CA 1.003 57.352 56.400 -0.084 0.000 0.801 182 E CB -0.171 29.488 29.700 -0.067 0.000 0.750 182 E HN 0.320 nan 8.360 nan 0.000 0.452 183 I N 0.203 120.577 120.570 -0.326 0.000 2.127 183 I HA -0.301 3.799 4.170 -0.115 0.000 0.241 183 I C 2.775 178.721 176.117 -0.285 0.000 1.075 183 I CA 1.533 62.469 61.300 -0.608 0.000 1.334 183 I CB -0.325 37.166 38.000 -0.849 0.000 1.040 183 I HN 0.120 nan 8.210 nan 0.000 0.405 184 R N 0.850 121.241 120.500 -0.182 0.000 2.091 184 R HA -0.215 4.055 4.340 -0.115 0.000 0.238 184 R C 2.539 178.815 176.300 -0.039 0.000 1.136 184 R CA 1.603 57.649 56.100 -0.090 0.000 0.959 184 R CB -0.223 30.044 30.300 -0.056 0.000 0.856 184 R HN 0.238 nan 8.270 nan 0.000 0.437 185 R N 0.344 120.825 120.500 -0.032 0.000 2.083 185 R HA -0.135 4.136 4.340 -0.115 0.000 0.237 185 R C 2.110 178.427 176.300 0.028 0.000 1.137 185 R CA 1.651 57.750 56.100 -0.001 0.000 0.951 185 R CB -0.197 30.102 30.300 -0.001 0.000 0.851 185 R HN 0.217 nan 8.270 nan 0.000 0.434 186 I N 0.699 121.308 120.570 0.064 0.000 2.179 186 I HA -0.209 3.892 4.170 -0.115 0.000 0.242 186 I C 2.447 178.641 176.117 0.127 0.000 1.088 186 I CA 1.040 62.418 61.300 0.130 0.000 1.357 186 I CB -0.878 37.294 38.000 0.287 0.000 1.051 186 I HN 0.097 nan 8.210 nan 0.000 0.409 187 V N 1.116 121.110 119.914 0.133 0.000 2.343 187 V HA -0.224 3.827 4.120 -0.115 0.000 0.247 187 V C 2.694 178.814 176.094 0.045 0.000 1.051 187 V CA 1.531 63.890 62.300 0.098 0.000 1.036 187 V CB -0.682 31.179 31.823 0.063 0.000 0.654 187 V HN 0.356 nan 8.190 nan 0.000 0.451 188 R N 0.001 120.516 120.500 0.026 0.000 2.115 188 R HA -0.115 4.155 4.340 -0.115 0.000 0.230 188 R C 2.105 178.415 176.300 0.017 0.000 1.111 188 R CA 1.269 57.377 56.100 0.014 0.000 0.976 188 R CB -0.298 30.006 30.300 0.006 0.000 0.870 188 R HN 0.645 nan 8.270 nan 0.000 0.445 189 E N 0.146 120.359 120.200 0.022 0.000 2.190 189 E HA -0.058 4.223 4.350 -0.115 0.000 0.191 189 E C 1.114 177.723 176.600 0.016 0.000 0.978 189 E CA 0.497 56.908 56.400 0.018 0.000 0.839 189 E CB 0.278 29.989 29.700 0.018 0.000 0.787 189 E HN 0.344 nan 8.360 nan 0.000 0.473 190 Q N 0.214 120.028 119.800 0.023 0.000 2.159 190 Q HA 0.090 4.361 4.340 -0.115 0.000 0.217 190 Q C -0.133 175.874 176.000 0.012 0.000 0.818 190 Q CA 0.062 55.874 55.803 0.014 0.000 1.008 190 Q CB 1.458 30.204 28.738 0.013 0.000 1.148 190 Q HN 0.097 nan 8.270 nan 0.000 0.491 191 T N -5.707 108.856 114.554 0.015 0.000 2.816 191 T HA 0.423 4.704 4.350 -0.115 0.000 0.299 191 T C 0.889 175.594 174.700 0.008 0.000 1.230 191 T CA -0.282 61.824 62.100 0.010 0.000 1.007 191 T CB 1.284 70.161 68.868 0.016 0.000 1.289 191 T HN 0.000 nan 8.240 nan 0.000 0.508 192 G N 0.056 108.859 108.800 0.005 0.000 2.586 192 G HA2 0.041 3.932 3.960 -0.115 0.000 0.215 192 G HA3 0.041 3.932 3.960 -0.115 0.000 0.215 192 G C 1.158 176.061 174.900 0.005 0.000 1.128 192 G CA 0.257 45.360 45.100 0.006 0.000 0.774 192 G HN 0.736 nan 8.290 nan 0.000 0.543 193 L N 0.735 121.961 121.223 0.005 0.000 2.633 193 L HA -0.029 4.242 4.340 -0.115 0.000 0.235 193 L C 2.897 179.769 176.870 0.004 0.000 1.163 193 L CA 0.598 55.439 54.840 0.002 0.000 0.859 193 L CB -0.256 41.802 42.059 -0.002 0.000 0.973 193 L HN 0.375 nan 8.230 nan 0.000 0.451 194 R N 0.877 121.381 120.500 0.007 0.000 2.226 194 R HA -0.181 4.090 4.340 -0.115 0.000 0.246 194 R C 1.858 178.161 176.300 0.006 0.000 1.161 194 R CA 1.455 57.559 56.100 0.006 0.000 0.997 194 R CB -0.596 29.709 30.300 0.007 0.000 0.870 194 R HN 0.270 nan 8.270 nan 0.000 0.465 195 A N 1.064 123.888 122.820 0.007 0.000 2.251 195 A HA 0.257 4.508 4.320 -0.115 0.000 0.209 195 A C 0.521 178.110 177.584 0.008 0.000 1.187 195 A CA 0.053 52.095 52.037 0.008 0.000 0.823 195 A CB 0.269 19.275 19.000 0.011 0.000 0.846 195 A HN 0.203 nan 8.150 nan 0.000 0.486 196 I N -0.198 120.376 120.570 0.006 0.000 2.545 196 I HA 0.216 4.317 4.170 -0.115 0.000 0.292 196 I C -1.010 175.111 176.117 0.008 0.000 1.040 196 I CA -0.722 60.582 61.300 0.008 0.000 1.068 196 I CB 1.683 39.687 38.000 0.006 0.000 1.251 196 I HN 0.003 nan 8.210 nan 0.000 0.424 197 D N 6.553 126.960 120.400 0.011 0.000 2.671 197 D HA 0.183 4.753 4.640 -0.115 0.000 0.228 197 D C 0.493 176.818 176.300 0.040 0.000 1.102 197 D CA -0.247 53.761 54.000 0.014 0.000 1.044 197 D CB -0.417 40.382 40.800 -0.002 0.000 1.113 197 D HN 0.434 nan 8.370 nan 0.000 0.480 198 I N -0.292 120.293 120.570 0.024 0.000 2.892 198 I HA 0.226 4.327 4.170 -0.115 0.000 0.287 198 I C -0.015 176.144 176.117 0.070 0.000 1.205 198 I CA -0.601 60.704 61.300 0.009 0.000 1.409 198 I CB 0.375 38.343 38.000 -0.054 0.000 1.367 198 I HN 0.088 nan 8.210 nan 0.000 0.597 199 Y N 1.896 122.159 120.300 -0.063 0.000 2.686 199 Y HA 0.901 5.383 4.550 -0.114 0.000 0.330 199 Y C -0.106 175.771 175.900 -0.038 0.000 1.082 199 Y CA -0.721 57.338 58.100 -0.068 0.000 1.158 199 Y CB 0.951 39.328 38.460 -0.138 0.000 1.333 199 Y HN 0.778 nan 8.280 nan 0.000 0.519 200 T N -1.482 113.157 114.554 0.141 0.000 2.901 200 T HA 0.753 5.033 4.350 -0.115 0.000 0.293 200 T C -0.689 174.157 174.700 0.244 0.000 1.084 200 T CA -0.511 61.624 62.100 0.058 0.000 1.008 200 T CB 1.642 70.514 68.868 0.008 0.000 1.170 200 T HN 0.964 nan 8.240 nan 0.000 0.509 201 S N -0.073 115.730 115.700 0.172 0.000 2.800 201 S HA 0.796 5.196 4.470 -0.115 0.000 0.293 201 S C -1.982 172.693 174.600 0.126 0.000 1.209 201 S CA -0.926 57.395 58.200 0.202 0.000 0.884 201 S CB 1.548 64.919 63.200 0.285 0.000 1.244 201 S HN 1.054 nan 8.310 nan 0.000 0.540 202 M N 1.491 121.131 119.600 0.068 0.000 2.414 202 M HA 0.636 5.047 4.480 -0.115 0.000 0.287 202 M C -1.054 175.228 176.300 -0.031 0.000 1.181 202 M CA -0.584 54.696 55.300 -0.032 0.000 0.933 202 M CB 1.726 34.266 32.600 -0.101 0.000 1.732 202 M HN 0.862 nan 8.290 nan 0.000 0.486 203 A N 2.819 125.610 122.820 -0.049 0.000 2.483 203 A HA 0.196 4.447 4.320 -0.115 0.000 0.238 203 A C -0.303 177.274 177.584 -0.013 0.000 1.070 203 A CA 0.004 52.038 52.037 -0.007 0.000 0.770 203 A CB 0.023 19.018 19.000 -0.009 0.000 1.008 203 A HN 0.875 nan 8.150 nan 0.000 0.497 204 H N 2.743 121.789 119.070 -0.040 0.000 2.964 204 H HA 0.076 4.563 4.556 -0.114 0.000 0.328 204 H C -1.703 173.598 175.328 -0.045 0.000 1.030 204 H CA -1.193 54.832 56.048 -0.038 0.000 1.445 204 H CB 0.996 30.744 29.762 -0.023 0.000 1.449 204 H HN 0.290 nan 8.280 nan 0.000 0.581 205 P HA -0.169 nan 4.420 nan 0.000 0.217 205 P C 1.285 178.637 177.300 0.087 0.000 1.148 205 P CA 1.453 64.514 63.100 -0.065 0.000 0.828 205 P CB 0.307 31.919 31.700 -0.147 0.000 0.783 206 N N -0.722 118.170 118.700 0.321 0.000 2.166 206 N HA -0.126 4.545 4.740 -0.115 0.000 0.186 206 N C 1.563 177.128 175.510 0.091 0.000 1.019 206 N CA 1.156 54.325 53.050 0.200 0.000 0.856 206 N CB -0.584 38.008 38.487 0.174 0.000 0.993 206 N HN -0.076 nan 8.380 nan 0.000 0.426 207 I N 0.194 120.828 120.570 0.107 0.000 2.233 207 I HA -0.156 3.945 4.170 -0.115 0.000 0.243 207 I C 1.837 177.960 176.117 0.009 0.000 1.093 207 I CA 1.142 62.458 61.300 0.026 0.000 1.380 207 I CB -1.575 36.438 38.000 0.023 0.000 1.067 207 I HN 0.190 nan 8.210 nan 0.000 0.413 208 T N 0.991 115.556 114.554 0.018 0.000 2.684 208 T HA -0.236 4.045 4.350 -0.115 0.000 0.267 208 T C 1.987 176.683 174.700 -0.007 0.000 1.036 208 T CA 1.583 63.681 62.100 -0.002 0.000 1.148 208 T CB -0.183 68.679 68.868 -0.010 0.000 0.863 208 T HN 0.278 nan 8.240 nan 0.000 0.436 209 K N 0.610 121.013 120.400 0.005 0.000 2.057 209 K HA -0.094 4.156 4.320 -0.115 0.000 0.207 209 K C 2.708 179.299 176.600 -0.016 0.000 1.049 209 K CA 1.484 57.773 56.287 0.003 0.000 0.931 209 K CB -0.314 32.194 32.500 0.014 0.000 0.714 209 K HN 0.207 nan 8.250 nan 0.000 0.440 210 S N 0.560 116.250 115.700 -0.018 0.000 2.383 210 S HA -0.070 4.331 4.470 -0.115 0.000 0.227 210 S C 1.910 176.473 174.600 -0.062 0.000 1.026 210 S CA 0.978 59.159 58.200 -0.032 0.000 0.981 210 S CB -0.203 62.980 63.200 -0.028 0.000 0.818 210 S HN 0.310 nan 8.310 nan 0.000 0.472 211 I N 0.860 121.386 120.570 -0.074 0.000 2.163 211 I HA -0.247 3.853 4.170 -0.115 0.000 0.243 211 I C 2.510 178.503 176.117 -0.207 0.000 1.085 211 I CA 1.083 62.310 61.300 -0.121 0.000 1.347 211 I CB -0.562 37.377 38.000 -0.101 0.000 1.044 211 I HN 0.404 nan 8.210 nan 0.000 0.408 212 C N 0.707 119.892 119.300 -0.192 0.000 2.429 212 C HA -0.140 4.251 4.460 -0.115 0.000 0.277 212 C C 3.206 178.058 174.990 -0.230 0.000 1.262 212 C CA 0.841 59.680 59.018 -0.299 0.000 1.733 212 C CB -1.323 26.381 27.740 -0.059 0.000 2.010 212 C HN 0.610 nan 8.230 nan 0.000 0.483 213 A N 0.596 123.355 122.820 -0.103 0.000 1.908 213 A HA 0.014 4.265 4.320 -0.115 0.000 0.218 213 A C 2.357 179.901 177.584 -0.066 0.000 1.181 213 A CA 2.183 54.187 52.037 -0.055 0.000 0.627 213 A CB -0.865 18.121 19.000 -0.024 0.000 0.818 213 A HN 0.597 nan 8.150 nan 0.000 0.445 214 A N -1.105 121.660 122.820 -0.092 0.000 1.930 214 A HA -0.134 4.117 4.320 -0.115 0.000 0.217 214 A C 2.300 179.834 177.584 -0.083 0.000 1.175 214 A CA 1.593 53.589 52.037 -0.067 0.000 0.627 214 A CB -1.215 17.741 19.000 -0.074 0.000 0.815 214 A HN 0.600 nan 8.150 nan 0.000 0.443 215 C N -0.361 118.806 119.300 -0.221 0.000 2.432 215 C HA -0.103 4.288 4.460 -0.115 0.000 0.277 215 C C 2.399 177.356 174.990 -0.055 0.000 1.249 215 C CA 1.096 59.956 59.018 -0.263 0.000 1.725 215 C CB -1.174 26.071 27.740 -0.824 0.000 2.028 215 C HN 0.610 nan 8.230 nan 0.000 0.477 216 D N 0.975 121.343 120.400 -0.054 0.000 2.104 216 D HA -0.113 4.458 4.640 -0.115 0.000 0.194 216 D C 2.287 178.627 176.300 0.068 0.000 0.994 216 D CA 1.847 55.889 54.000 0.071 0.000 0.830 216 D CB -0.594 40.247 40.800 0.068 0.000 0.959 216 D HN 0.509 nan 8.370 nan 0.000 0.452 217 A N 0.136 122.982 122.820 0.044 0.000 1.902 217 A HA -0.236 4.015 4.320 -0.115 0.000 0.217 217 A C 2.043 179.664 177.584 0.062 0.000 1.181 217 A CA 2.085 54.149 52.037 0.045 0.000 0.623 217 A CB -0.955 18.066 19.000 0.035 0.000 0.818 217 A HN 0.402 nan 8.150 nan 0.000 0.443 218 H N 0.369 119.438 119.070 -0.003 0.000 2.319 218 H HA -0.116 4.371 4.556 -0.115 0.000 0.299 218 H C 1.989 177.329 175.328 0.020 0.000 1.092 218 H CA 2.186 58.238 56.048 0.007 0.000 1.302 218 H CB -0.043 29.714 29.762 -0.008 0.000 1.373 218 H HN 0.419 nan 8.280 nan 0.000 0.497 219 N N 0.213 119.014 118.700 0.167 0.000 2.188 219 N HA -0.081 4.590 4.740 -0.115 0.000 0.184 219 N C 1.940 177.466 175.510 0.027 0.000 1.018 219 N CA 1.097 54.217 53.050 0.116 0.000 0.858 219 N CB -0.485 38.101 38.487 0.164 0.000 0.989 219 N HN 0.525 nan 8.380 nan 0.000 0.426 220 A N 0.745 123.581 122.820 0.028 0.000 2.015 220 A HA 0.108 4.359 4.320 -0.115 0.000 0.219 220 A C 2.128 179.700 177.584 -0.019 0.000 1.163 220 A CA 1.535 53.578 52.037 0.011 0.000 0.646 220 A CB -0.372 18.641 19.000 0.021 0.000 0.806 220 A HN 0.296 nan 8.150 nan 0.000 0.448 221 A N -1.696 121.092 122.820 -0.053 0.000 2.218 221 A HA 0.337 4.587 4.320 -0.115 0.000 0.209 221 A C 1.115 178.643 177.584 -0.092 0.000 1.168 221 A CA 1.181 53.175 52.037 -0.071 0.000 0.804 221 A CB -0.248 18.701 19.000 -0.085 0.000 0.834 221 A HN 0.369 nan 8.150 nan 0.000 0.482 222 T N -2.019 112.472 114.554 -0.104 0.000 2.876 222 T HA 0.512 4.793 4.350 -0.115 0.000 0.289 222 T C 0.644 175.323 174.700 -0.035 0.000 1.014 222 T CA 0.188 62.240 62.100 -0.080 0.000 0.986 222 T CB 1.538 70.335 68.868 -0.119 0.000 1.021 222 T HN 0.210 nan 8.240 nan 0.000 0.458 223 G N 1.734 110.522 108.800 -0.020 0.000 3.337 223 G HA2 0.276 4.167 3.960 -0.115 0.000 0.246 223 G HA3 0.276 4.167 3.960 -0.115 0.000 0.246 223 G C 0.304 175.204 174.900 0.001 0.000 1.131 223 G CA -0.166 44.930 45.100 -0.006 0.000 0.773 223 G HN 0.691 nan 8.290 nan 0.000 0.544 224 S N 0.113 115.814 115.700 0.001 0.000 2.422 224 S HA 0.288 4.689 4.470 -0.115 0.000 0.308 224 S C 1.048 175.660 174.600 0.021 0.000 1.097 224 S CA -0.442 57.765 58.200 0.011 0.000 1.099 224 S CB 1.593 64.801 63.200 0.012 0.000 0.976 224 S HN 0.207 nan 8.310 nan 0.000 0.471 225 E N 4.637 124.850 120.200 0.022 0.000 2.204 225 E HA -0.030 4.251 4.350 -0.115 0.000 0.195 225 E C 1.863 178.485 176.600 0.036 0.000 0.990 225 E CA 1.613 58.030 56.400 0.028 0.000 0.821 225 E CB -0.224 29.489 29.700 0.021 0.000 0.750 225 E HN 0.795 nan 8.360 nan 0.000 0.477 226 A N 0.188 123.029 122.820 0.035 0.000 2.066 226 A HA -0.119 4.132 4.320 -0.115 0.000 0.218 226 A C 1.741 179.361 177.584 0.061 0.000 1.157 226 A CA 1.584 53.646 52.037 0.041 0.000 0.670 226 A CB -0.248 18.773 19.000 0.035 0.000 0.804 226 A HN 0.246 nan 8.150 nan 0.000 0.453 227 D N -0.552 119.892 120.400 0.073 0.000 2.340 227 D HA 0.066 4.637 4.640 -0.115 0.000 0.217 227 D C 0.223 176.653 176.300 0.217 0.000 1.081 227 D CA 0.052 54.127 54.000 0.125 0.000 0.842 227 D CB 0.044 40.892 40.800 0.080 0.000 0.934 227 D HN 0.071 nan 8.370 nan 0.000 0.511 228 K N 0.444 120.932 120.400 0.147 0.000 2.202 228 K HA 0.244 4.495 4.320 -0.115 0.000 0.264 228 K C -0.049 176.633 176.600 0.137 0.000 1.010 228 K CA -0.295 56.096 56.287 0.175 0.000 0.940 228 K CB 1.099 33.660 32.500 0.102 0.000 0.983 228 K HN 0.045 nan 8.250 nan 0.000 0.475 229 Q N 2.092 121.966 119.800 0.124 0.000 2.309 229 Q HA 0.142 4.413 4.340 -0.115 0.000 0.270 229 Q C -1.194 174.860 176.000 0.091 0.000 1.023 229 Q CA -0.226 55.587 55.803 0.017 0.000 0.758 229 Q CB 1.247 29.881 28.738 -0.174 0.000 1.247 229 Q HN 0.345 nan 8.270 nan 0.000 0.455 230 Q N 2.713 122.550 119.800 0.062 0.000 2.299 230 Q HA 0.422 4.693 4.340 -0.115 0.000 0.246 230 Q C -0.903 175.178 176.000 0.135 0.000 0.935 230 Q CA -0.390 55.451 55.803 0.063 0.000 0.887 230 Q CB 0.975 29.706 28.738 -0.012 0.000 1.223 230 Q HN 0.730 nan 8.270 nan 0.000 0.439 231 Y N -1.763 118.519 120.300 -0.030 0.000 2.615 231 Y HA 0.758 5.240 4.550 -0.115 0.000 0.341 231 Y C -1.180 174.709 175.900 -0.019 0.000 1.089 231 Y CA -1.392 56.690 58.100 -0.029 0.000 1.049 231 Y CB 1.015 39.458 38.460 -0.029 0.000 1.296 231 Y HN 0.378 nan 8.280 nan 0.000 0.470 232 V N 0.247 120.193 119.914 0.053 0.000 3.007 232 V HA 0.778 4.828 4.120 -0.115 0.000 0.311 232 V C -1.159 174.998 176.094 0.104 0.000 1.120 232 V CA -1.277 61.011 62.300 -0.021 0.000 0.980 232 V CB 1.936 33.742 31.823 -0.027 0.000 1.033 232 V HN 0.886 nan 8.190 nan 0.000 0.429 233 I N 2.184 122.798 120.570 0.074 0.000 2.545 233 I HA 0.972 5.073 4.170 -0.115 0.000 0.292 233 I C 0.590 176.752 176.117 0.076 0.000 1.040 233 I CA -0.062 61.296 61.300 0.096 0.000 1.068 233 I CB 1.787 39.853 38.000 0.110 0.000 1.251 233 I HN 1.205 nan 8.210 nan 0.000 0.424 234 G N 2.961 111.813 108.800 0.086 0.000 2.364 234 G HA2 0.283 4.174 3.960 -0.115 0.000 0.286 234 G HA3 0.283 4.174 3.960 -0.115 0.000 0.286 234 G C -1.387 173.593 174.900 0.133 0.000 1.241 234 G CA -0.531 44.639 45.100 0.116 0.000 0.887 234 G HN 0.369 nan 8.290 nan 0.000 0.484 235 T N 1.426 116.086 114.554 0.177 0.000 2.817 235 T HA 0.577 4.857 4.350 -0.115 0.000 0.293 235 T C -0.125 174.644 174.700 0.115 0.000 0.964 235 T CA 0.232 62.438 62.100 0.176 0.000 1.085 235 T CB 1.120 70.148 68.868 0.267 0.000 0.921 235 T HN 0.496 nan 8.240 nan 0.000 0.502 236 T N 3.147 117.747 114.554 0.076 0.000 2.767 236 T HA 0.579 4.860 4.350 -0.115 0.000 0.284 236 T C 0.079 174.790 174.700 0.019 0.000 0.973 236 T CA -0.629 61.498 62.100 0.044 0.000 0.996 236 T CB 1.014 69.903 68.868 0.036 0.000 0.927 236 T HN 0.683 nan 8.240 nan 0.000 0.456 237 A N 3.430 126.254 122.820 0.008 0.000 2.260 237 A HA 0.629 4.880 4.320 -0.115 0.000 0.308 237 A C 0.410 177.971 177.584 -0.039 0.000 1.254 237 A CA -0.588 51.435 52.037 -0.024 0.000 0.874 237 A CB 0.272 19.265 19.000 -0.013 0.000 1.153 237 A HN 0.710 nan 8.150 nan 0.000 0.527 238 T N 2.133 116.648 114.554 -0.065 0.000 2.794 238 T HA 0.634 4.915 4.350 -0.115 0.000 0.280 238 T C 0.207 174.874 174.700 -0.055 0.000 0.987 238 T CA 0.103 62.173 62.100 -0.050 0.000 0.993 238 T CB 1.465 70.308 68.868 -0.041 0.000 0.939 238 T HN 1.018 nan 8.240 nan 0.000 0.449 239 A N 1.754 124.554 122.820 -0.032 0.000 2.330 239 A HA 0.678 4.928 4.320 -0.115 0.000 0.329 239 A C 0.834 178.419 177.584 0.000 0.000 1.135 239 A CA -0.821 51.200 52.037 -0.027 0.000 0.817 239 A CB 0.908 19.880 19.000 -0.046 0.000 1.269 239 A HN 0.824 nan 8.150 nan 0.000 0.469 240 S N -0.047 115.657 115.700 0.007 0.000 2.618 240 S HA 0.541 4.942 4.470 -0.115 0.000 0.242 240 S C 0.542 175.157 174.600 0.026 0.000 0.972 240 S CA 0.215 58.429 58.200 0.024 0.000 1.004 240 S CB -0.672 62.547 63.200 0.032 0.000 0.778 240 S HN 1.987 nan 8.310 nan 0.000 0.459 241 G N 0.070 108.888 108.800 0.030 0.000 2.342 241 G HA2 0.433 4.324 3.960 -0.115 0.000 0.297 241 G HA3 0.433 4.324 3.960 -0.115 0.000 0.297 241 G C -0.704 174.240 174.900 0.072 0.000 1.313 241 G CA -0.596 44.541 45.100 0.061 0.000 0.830 241 G HN 0.165 nan 8.290 nan 0.000 0.506 242 F N -1.101 118.786 119.950 -0.105 0.000 2.637 242 F HA 0.460 4.918 4.527 -0.116 0.000 0.284 242 F C 1.465 177.042 175.800 -0.370 0.000 1.105 242 F CA 0.446 58.280 58.000 -0.278 0.000 1.356 242 F CB 0.442 39.174 39.000 -0.448 0.000 1.096 242 F HN 0.412 nan 8.300 nan 0.000 0.616 243 Y N -0.331 120.031 120.300 0.102 0.000 2.737 243 Y HA 0.319 4.800 4.550 -0.115 0.000 0.190 243 Y C 2.549 178.423 175.900 -0.043 0.000 0.946 243 Y CA 1.026 59.153 58.100 0.044 0.000 1.347 243 Y CB -1.152 37.376 38.460 0.114 0.000 1.071 243 Y HN -0.163 nan 8.280 nan 0.000 0.460 244 G N -0.609 108.269 108.800 0.129 0.000 2.475 244 G HA2 -0.270 3.621 3.960 -0.115 0.000 0.220 244 G HA3 -0.270 3.621 3.960 -0.115 0.000 0.220 244 G C 1.438 176.332 174.900 -0.010 0.000 1.125 244 G CA 1.456 46.571 45.100 0.025 0.000 0.755 244 G HN 0.557 nan 8.290 nan 0.000 0.565 245 C N 0.053 119.342 119.300 -0.017 0.000 2.422 245 C HA 0.033 4.423 4.460 -0.115 0.000 0.286 245 C C 2.289 177.244 174.990 -0.059 0.000 1.412 245 C CA 0.738 59.737 59.018 -0.031 0.000 1.786 245 C CB -0.676 27.054 27.740 -0.017 0.000 1.835 245 C HN 0.537 nan 8.230 nan 0.000 0.533 246 Q N -0.720 119.020 119.800 -0.100 0.000 2.172 246 Q HA 0.265 4.536 4.340 -0.115 0.000 0.217 246 Q C 1.323 177.258 176.000 -0.108 0.000 0.832 246 Q CA 0.504 56.220 55.803 -0.144 0.000 1.010 246 Q CB 0.633 29.200 28.738 -0.285 0.000 1.133 246 Q HN 0.619 nan 8.270 nan 0.000 0.489 247 G N 1.955 110.722 108.800 -0.055 0.000 2.143 247 G HA2 -0.314 3.577 3.960 -0.115 0.000 0.248 247 G HA3 -0.314 3.577 3.960 -0.115 0.000 0.248 247 G C 0.005 174.898 174.900 -0.011 0.000 0.991 247 G CA -0.100 44.984 45.100 -0.027 0.000 0.689 247 G HN 0.240 nan 8.290 nan 0.000 0.522 248 R N 0.001 120.500 120.500 -0.001 0.000 2.438 248 R HA 0.454 4.725 4.340 -0.115 0.000 0.287 248 R C 0.472 176.839 176.300 0.112 0.000 1.077 248 R CA -0.289 55.849 56.100 0.065 0.000 1.034 248 R CB 0.600 30.978 30.300 0.130 0.000 0.993 248 R HN 0.238 nan 8.270 nan 0.000 0.459 249 R N 2.112 122.673 120.500 0.103 0.000 2.215 249 R HA 0.270 4.541 4.340 -0.115 0.000 0.336 249 R C -0.965 175.405 176.300 0.116 0.000 0.996 249 R CA -0.394 55.765 56.100 0.099 0.000 0.847 249 R CB 1.285 31.623 30.300 0.063 0.000 1.127 249 R HN 0.260 nan 8.270 nan 0.000 0.465 250 V N 3.532 123.536 119.914 0.149 0.000 2.380 250 V HA 0.383 4.434 4.120 -0.115 0.000 0.286 250 V C 1.041 177.209 176.094 0.122 0.000 1.015 250 V CA -0.206 62.172 62.300 0.130 0.000 0.834 250 V CB 1.024 32.921 31.823 0.123 0.000 1.009 250 V HN 1.094 nan 8.190 nan 0.000 0.428 251 G N 5.783 114.611 108.800 0.047 0.000 2.672 251 G HA2 -0.304 3.587 3.960 -0.115 0.000 0.324 251 G HA3 -0.304 3.587 3.960 -0.115 0.000 0.324 251 G C 0.893 175.784 174.900 -0.015 0.000 1.286 251 G CA 0.695 45.792 45.100 -0.005 0.000 1.004 251 G HN 0.599 nan 8.290 nan 0.000 0.548 252 R N 0.162 120.601 120.500 -0.102 0.000 2.323 252 R HA 0.182 4.453 4.340 -0.115 0.000 0.198 252 R C 2.248 178.530 176.300 -0.030 0.000 0.988 252 R CA 0.739 56.776 56.100 -0.106 0.000 1.041 252 R CB -0.404 29.789 30.300 -0.178 0.000 0.926 252 R HN 0.450 nan 8.270 nan 0.000 0.476 253 F N 0.993 120.996 119.950 0.090 0.000 2.473 253 F HA 0.031 4.490 4.527 -0.114 0.000 0.294 253 F C 2.343 178.205 175.800 0.103 0.000 1.103 253 F CA 0.513 58.600 58.000 0.144 0.000 1.442 253 F CB -0.480 38.573 39.000 0.088 0.000 1.097 253 F HN -0.061 nan 8.300 nan 0.000 0.547 254 M N 0.830 120.553 119.600 0.205 0.000 2.213 254 M HA -0.184 4.226 4.480 -0.115 0.000 0.263 254 M C 1.832 178.150 176.300 0.029 0.000 1.062 254 M CA 1.917 57.284 55.300 0.113 0.000 1.105 254 M CB -0.950 31.694 32.600 0.072 0.000 1.385 254 M HN 0.144 nan 8.290 nan 0.000 0.417 255 K N -0.783 119.565 120.400 -0.086 0.000 2.439 255 K HA -0.087 4.164 4.320 -0.115 0.000 0.197 255 K C 0.700 177.137 176.600 -0.271 0.000 1.041 255 K CA 1.070 57.225 56.287 -0.219 0.000 0.970 255 K CB -0.411 31.891 32.500 -0.330 0.000 0.773 255 K HN 0.566 nan 8.250 nan 0.000 0.479 256 H N 0.670 119.792 119.070 0.087 0.000 2.594 256 H HA 0.248 4.735 4.556 -0.115 0.000 0.279 256 H C 0.220 175.589 175.328 0.067 0.000 1.042 256 H CA -0.339 55.759 56.048 0.083 0.000 1.177 256 H CB 0.265 30.100 29.762 0.123 0.000 1.524 256 H HN 0.075 nan 8.280 nan 0.000 0.537 257 L N 1.217 122.522 121.223 0.138 0.000 2.453 257 L HA -0.001 4.270 4.340 -0.115 0.000 0.272 257 L C 1.445 178.352 176.870 0.062 0.000 1.182 257 L CA 0.041 54.934 54.840 0.088 0.000 0.858 257 L CB 0.949 43.046 42.059 0.062 0.000 1.120 257 L HN 0.071 nan 8.230 nan 0.000 0.474 258 T N 1.412 115.994 114.554 0.046 0.000 2.896 258 T HA -0.010 4.271 4.350 -0.115 0.000 0.263 258 T C 0.813 175.525 174.700 0.021 0.000 1.050 258 T CA 0.767 62.886 62.100 0.033 0.000 1.140 258 T CB 0.148 69.032 68.868 0.026 0.000 0.877 258 T HN 0.389 nan 8.240 nan 0.000 0.457 259 V N 3.141 123.064 119.914 0.016 0.000 2.405 259 V HA 0.211 4.262 4.120 -0.115 0.000 0.253 259 V C -1.770 174.328 176.094 0.006 0.000 0.963 259 V CA -1.357 60.948 62.300 0.007 0.000 1.003 259 V CB 1.021 32.844 31.823 -0.000 0.000 1.251 259 V HN 0.194 nan 8.190 nan 0.000 0.520 260 P HA -0.071 nan 4.420 nan 0.000 0.220 260 P C 0.570 177.873 177.300 0.005 0.000 1.148 260 P CA 1.114 64.222 63.100 0.014 0.000 0.803 260 P CB 0.325 32.035 31.700 0.016 0.000 0.782 261 N N -0.636 118.065 118.700 0.001 0.000 2.320 261 N HA 0.135 4.806 4.740 -0.115 0.000 0.237 261 N C 1.358 176.862 175.510 -0.010 0.000 1.129 261 N CA -0.189 52.858 53.050 -0.004 0.000 0.854 261 N CB -0.255 38.230 38.487 -0.004 0.000 1.083 261 N HN 0.176 nan 8.380 nan 0.000 0.504 262 M N 0.023 119.616 119.600 -0.013 0.000 2.089 262 M HA -0.203 4.208 4.480 -0.115 0.000 0.257 262 M C 1.369 177.655 176.300 -0.023 0.000 1.071 262 M CA 1.702 56.990 55.300 -0.018 0.000 1.096 262 M CB 0.095 32.679 32.600 -0.027 0.000 1.330 262 M HN -0.056 nan 8.290 nan 0.000 0.403 263 V N 0.568 120.465 119.914 -0.028 0.000 2.261 263 V HA -0.278 3.773 4.120 -0.115 0.000 0.246 263 V C 2.119 178.198 176.094 -0.025 0.000 1.047 263 V CA 2.236 64.519 62.300 -0.030 0.000 1.015 263 V CB -0.746 31.058 31.823 -0.032 0.000 0.642 263 V HN 0.532 nan 8.190 nan 0.000 0.446 264 E N -0.400 119.788 120.200 -0.021 0.000 2.110 264 E HA -0.234 4.047 4.350 -0.115 0.000 0.193 264 E C 2.223 178.808 176.600 -0.025 0.000 0.988 264 E CA 1.370 57.757 56.400 -0.021 0.000 0.804 264 E CB -0.090 29.600 29.700 -0.016 0.000 0.745 264 E HN 0.692 nan 8.360 nan 0.000 0.458 265 E N 0.760 120.948 120.200 -0.021 0.000 2.031 265 E HA -0.178 4.103 4.350 -0.115 0.000 0.193 265 E C 2.280 178.863 176.600 -0.027 0.000 0.994 265 E CA 0.856 57.244 56.400 -0.021 0.000 0.800 265 E CB -0.124 29.569 29.700 -0.011 0.000 0.752 265 E HN 0.210 nan 8.360 nan 0.000 0.447 266 L N 0.470 121.681 121.223 -0.020 0.000 2.079 266 L HA -0.129 4.141 4.340 -0.115 0.000 0.210 266 L C 2.561 179.400 176.870 -0.051 0.000 1.081 266 L CA 1.180 56.010 54.840 -0.018 0.000 0.752 266 L CB -0.657 41.400 42.059 -0.003 0.000 0.896 266 L HN 0.267 nan 8.230 nan 0.000 0.433 267 G N -0.697 108.075 108.800 -0.047 0.000 2.470 267 G HA2 -0.238 3.653 3.960 -0.115 0.000 0.220 267 G HA3 -0.238 3.653 3.960 -0.115 0.000 0.220 267 G C 1.705 176.557 174.900 -0.081 0.000 1.121 267 G CA 0.932 45.996 45.100 -0.058 0.000 0.766 267 G HN 0.519 nan 8.290 nan 0.000 0.553 268 S N -0.375 115.276 115.700 -0.082 0.000 2.527 268 S HA 0.288 4.689 4.470 -0.115 0.000 0.222 268 S C 0.973 175.489 174.600 -0.140 0.000 0.985 268 S CA -0.424 57.722 58.200 -0.089 0.000 0.921 268 S CB -0.154 63.008 63.200 -0.063 0.000 0.772 268 S HN 0.180 nan 8.310 nan 0.000 0.529 269 L N 1.644 122.744 121.223 -0.204 0.000 2.397 269 L HA 0.446 4.717 4.340 -0.115 0.000 0.271 269 L C 0.084 176.652 176.870 -0.505 0.000 1.148 269 L CA -0.112 54.512 54.840 -0.360 0.000 0.825 269 L CB 0.539 42.315 42.059 -0.470 0.000 1.117 269 L HN 0.117 nan 8.230 nan 0.000 0.456 270 K N 3.011 123.108 120.400 -0.506 0.000 2.471 270 K HA 0.483 4.734 4.320 -0.115 0.000 0.252 270 K C -1.568 174.793 176.600 -0.399 0.000 0.938 270 K CA -0.542 55.484 56.287 -0.435 0.000 0.796 270 K CB 2.017 34.399 32.500 -0.196 0.000 1.161 270 K HN 0.164 nan 8.250 nan 0.000 0.425 271 F N 1.777 121.708 119.950 -0.031 0.000 2.385 271 F HA 0.279 4.737 4.527 -0.114 0.000 0.360 271 F C 0.538 176.314 175.800 -0.039 0.000 1.122 271 F CA -1.204 56.768 58.000 -0.046 0.000 1.090 271 F CB 0.728 39.684 39.000 -0.073 0.000 1.150 271 F HN 0.275 nan 8.300 nan 0.000 0.472 272 N N 5.772 124.549 118.700 0.128 0.000 2.555 272 N HA 0.269 4.940 4.740 -0.115 0.000 0.244 272 N C -0.415 175.128 175.510 0.054 0.000 1.114 272 N CA 0.084 53.173 53.050 0.065 0.000 0.963 272 N CB 0.543 39.053 38.487 0.037 0.000 1.276 272 N HN 0.517 nan 8.380 nan 0.000 0.510 273 L N 0.122 121.377 121.223 0.053 0.000 2.335 273 L HA 0.317 4.588 4.340 -0.115 0.000 0.268 273 L C 1.957 178.844 176.870 0.029 0.000 1.016 273 L CA -0.630 54.223 54.840 0.022 0.000 0.805 273 L CB 0.967 43.028 42.059 0.003 0.000 1.311 273 L HN 0.344 nan 8.230 nan 0.000 0.456 274 S N -0.506 115.209 115.700 0.024 0.000 2.387 274 S HA -0.205 4.196 4.470 -0.115 0.000 0.230 274 S C 0.963 175.582 174.600 0.032 0.000 1.035 274 S CA 1.771 59.986 58.200 0.025 0.000 1.014 274 S CB -0.575 62.640 63.200 0.025 0.000 0.836 274 S HN 0.782 nan 8.310 nan 0.000 0.466 275 N N 1.333 120.061 118.700 0.047 0.000 2.279 275 N HA 0.529 5.200 4.740 -0.115 0.000 0.226 275 N C 0.355 175.893 175.510 0.046 0.000 1.126 275 N CA 0.159 53.235 53.050 0.044 0.000 0.846 275 N CB 1.067 39.583 38.487 0.048 0.000 1.050 275 N HN 0.666 nan 8.380 nan 0.000 0.502 276 G N -0.596 108.231 108.800 0.045 0.000 2.331 276 G HA2 -0.121 3.770 3.960 -0.115 0.000 0.402 276 G HA3 -0.121 3.770 3.960 -0.115 0.000 0.402 276 G C -1.228 173.705 174.900 0.054 0.000 1.275 276 G CA -1.066 44.059 45.100 0.042 0.000 1.003 276 G HN -0.049 nan 8.290 nan 0.000 0.500 277 V N 0.749 120.689 119.914 0.043 0.000 2.583 277 V HA 0.589 4.640 4.120 -0.115 0.000 0.287 277 V C 0.586 176.720 176.094 0.067 0.000 1.051 277 V CA 0.332 62.659 62.300 0.045 0.000 1.010 277 V CB 1.378 33.206 31.823 0.009 0.000 0.988 277 V HN 0.856 nan 8.190 nan 0.000 0.478 278 E N 2.888 123.155 120.200 0.113 0.000 2.288 278 E HA 0.728 5.009 4.350 -0.115 0.000 0.268 278 E C -1.196 175.467 176.600 0.104 0.000 0.885 278 E CA -0.643 55.855 56.400 0.164 0.000 0.767 278 E CB 2.335 32.204 29.700 0.282 0.000 1.220 278 E HN 0.601 nan 8.360 nan 0.000 0.427 279 V N 0.098 120.049 119.914 0.061 0.000 3.126 279 V HA 0.590 4.641 4.120 -0.115 0.000 0.314 279 V C -0.614 175.517 176.094 0.061 0.000 1.138 279 V CA -0.951 61.303 62.300 -0.077 0.000 1.034 279 V CB 1.716 33.479 31.823 -0.100 0.000 1.075 279 V HN 0.438 nan 8.190 nan 0.000 0.442 280 V N 2.690 122.612 119.914 0.014 0.000 2.397 280 V HA 0.203 4.254 4.120 -0.115 0.000 0.262 280 V C 1.680 177.795 176.094 0.036 0.000 1.047 280 V CA 0.821 63.174 62.300 0.088 0.000 1.003 280 V CB -0.041 31.828 31.823 0.077 0.000 1.037 280 V HN 1.191 nan 8.190 nan 0.000 0.480 281 T N 0.960 115.545 114.554 0.051 0.000 3.035 281 T HA 0.075 4.356 4.350 -0.115 0.000 0.259 281 T C 0.637 175.350 174.700 0.021 0.000 1.078 281 T CA 0.352 62.469 62.100 0.028 0.000 1.132 281 T CB -0.002 68.889 68.868 0.038 0.000 0.900 281 T HN 0.686 nan 8.240 nan 0.000 0.480 282 N N 0.370 119.085 118.700 0.026 0.000 2.823 282 N HA 0.442 5.112 4.740 -0.115 0.000 0.251 282 N C -2.015 173.499 175.510 0.006 0.000 1.392 282 N CA -1.046 52.013 53.050 0.014 0.000 0.864 282 N CB 1.182 39.681 38.487 0.020 0.000 1.481 282 N HN 0.244 nan 8.380 nan 0.000 0.508 283 I N 0.133 120.696 120.570 -0.012 0.000 2.533 283 I HA 0.447 4.548 4.170 -0.115 0.000 0.290 283 I C -0.607 175.491 176.117 -0.032 0.000 1.056 283 I CA -0.467 60.814 61.300 -0.032 0.000 1.057 283 I CB 1.953 39.914 38.000 -0.065 0.000 1.240 283 I HN 0.801 nan 8.210 nan 0.000 0.423 284 E N 4.785 124.973 120.200 -0.020 0.000 2.269 284 E HA 0.498 4.778 4.350 -0.115 0.000 0.243 284 E C -0.790 175.816 176.600 0.010 0.000 1.114 284 E CA -0.742 55.660 56.400 0.004 0.000 0.896 284 E CB 1.065 30.783 29.700 0.029 0.000 1.811 284 E HN 0.438 nan 8.360 nan 0.000 0.472 285 M N -0.549 119.071 119.600 0.034 0.000 2.347 285 M HA 0.356 4.767 4.480 -0.115 0.000 0.324 285 M C -0.069 176.252 176.300 0.034 0.000 1.028 285 M CA 0.295 55.615 55.300 0.034 0.000 0.988 285 M CB 0.629 33.261 32.600 0.053 0.000 1.528 285 M HN 0.502 nan 8.290 nan 0.000 0.550 286 E N -1.003 119.222 120.200 0.042 0.000 2.535 286 E HA 0.112 4.393 4.350 -0.115 0.000 0.216 286 E C 1.578 178.226 176.600 0.079 0.000 0.845 286 E CA 0.476 56.908 56.400 0.053 0.000 1.306 286 E CB 0.509 30.240 29.700 0.052 0.000 1.291 286 E HN 0.073 nan 8.360 nan 0.000 0.635 287 T N 0.555 115.152 114.554 0.070 0.000 2.777 287 T HA -0.167 4.114 4.350 -0.115 0.000 0.266 287 T C 2.029 176.785 174.700 0.093 0.000 1.040 287 T CA 1.587 63.737 62.100 0.084 0.000 1.141 287 T CB -0.309 68.596 68.868 0.061 0.000 0.868 287 T HN 0.289 nan 8.240 nan 0.000 0.444 288 S N 2.391 118.130 115.700 0.065 0.000 2.365 288 S HA -0.149 4.252 4.470 -0.115 0.000 0.225 288 S C 2.418 177.161 174.600 0.239 0.000 1.039 288 S CA 1.227 59.476 58.200 0.082 0.000 1.033 288 S CB -0.817 62.324 63.200 -0.098 0.000 0.887 288 S HN 0.517 nan 8.310 nan 0.000 0.447 289 A N 1.588 124.540 122.820 0.219 0.000 1.929 289 A HA 0.202 4.453 4.320 -0.115 0.000 0.216 289 A C 2.233 179.918 177.584 0.168 0.000 1.176 289 A CA 1.099 53.258 52.037 0.203 0.000 0.628 289 A CB -0.770 18.302 19.000 0.119 0.000 0.816 289 A HN 0.563 nan 8.150 nan 0.000 0.444 290 I N -0.500 120.170 120.570 0.167 0.000 2.127 290 I HA -0.375 3.726 4.170 -0.115 0.000 0.241 290 I C 2.542 178.749 176.117 0.149 0.000 1.075 290 I CA 1.424 62.837 61.300 0.190 0.000 1.334 290 I CB -0.494 37.639 38.000 0.222 0.000 1.040 290 I HN 0.387 nan 8.210 nan 0.000 0.405 291 C N -0.453 118.935 119.300 0.147 0.000 2.432 291 C HA -0.220 4.171 4.460 -0.115 0.000 0.277 291 C C 2.792 177.853 174.990 0.119 0.000 1.249 291 C CA 0.688 59.779 59.018 0.121 0.000 1.725 291 C CB -1.004 26.806 27.740 0.116 0.000 2.028 291 C HN 0.509 nan 8.230 nan 0.000 0.477 292 Y N 1.224 121.565 120.300 0.068 0.000 2.133 292 Y HA -0.112 4.367 4.550 -0.118 0.000 0.287 292 Y C 2.286 178.149 175.900 -0.061 0.000 1.134 292 Y CA 1.601 59.720 58.100 0.032 0.000 1.133 292 Y CB -0.346 38.158 38.460 0.075 0.000 0.987 292 Y HN 0.193 nan 8.280 nan 0.000 0.502 293 L N -1.133 120.139 121.223 0.081 0.000 2.109 293 L HA -0.193 4.078 4.340 -0.115 0.000 0.207 293 L C 2.465 179.236 176.870 -0.164 0.000 1.086 293 L CA 1.260 56.035 54.840 -0.108 0.000 0.760 293 L CB -0.636 41.335 42.059 -0.147 0.000 0.910 293 L HN 0.139 nan 8.230 nan 0.000 0.437 294 S N -0.179 115.484 115.700 -0.063 0.000 2.356 294 S HA -0.243 4.157 4.470 -0.115 0.000 0.223 294 S C 1.607 176.140 174.600 -0.110 0.000 1.032 294 S CA 1.762 59.932 58.200 -0.050 0.000 1.005 294 S CB -0.310 62.935 63.200 0.076 0.000 0.867 294 S HN 0.517 nan 8.310 nan 0.000 0.449 295 D N 1.078 121.416 120.400 -0.104 0.000 2.117 295 D HA -0.148 4.423 4.640 -0.115 0.000 0.197 295 D C 1.988 178.165 176.300 -0.205 0.000 0.987 295 D CA 1.154 55.084 54.000 -0.118 0.000 0.829 295 D CB -0.186 40.538 40.800 -0.127 0.000 0.961 295 D HN 0.340 nan 8.370 nan 0.000 0.460 296 M N -0.303 119.106 119.600 -0.317 0.000 2.149 296 M HA -0.131 4.280 4.480 -0.115 0.000 0.261 296 M C 1.476 177.611 176.300 -0.276 0.000 1.064 296 M CA 1.407 56.519 55.300 -0.313 0.000 1.102 296 M CB -0.014 32.382 32.600 -0.340 0.000 1.369 296 M HN 0.140 nan 8.290 nan 0.000 0.408 297 L N -0.462 120.535 121.223 -0.378 0.000 2.554 297 L HA 0.148 4.419 4.340 -0.115 0.000 0.226 297 L C 1.409 178.074 176.870 -0.342 0.000 1.137 297 L CA 0.482 54.996 54.840 -0.542 0.000 0.863 297 L CB -0.542 40.849 42.059 -1.112 0.000 0.985 297 L HN 0.714 nan 8.230 nan 0.000 0.451 298 G N -1.194 107.511 108.800 -0.158 0.000 2.148 298 G HA2 -0.288 3.603 3.960 -0.115 0.000 0.254 298 G HA3 -0.288 3.603 3.960 -0.115 0.000 0.254 298 G C -0.072 174.955 174.900 0.211 0.000 0.981 298 G CA -0.318 44.802 45.100 0.034 0.000 0.670 298 G HN 0.153 nan 8.290 nan 0.000 0.528 299 Y N 0.799 121.110 120.300 0.019 0.000 2.299 299 Y HA 0.495 4.956 4.550 -0.148 0.000 0.326 299 Y C 1.115 176.992 175.900 -0.038 0.000 1.164 299 Y CA -1.513 56.589 58.100 0.002 0.000 1.234 299 Y CB 0.651 39.126 38.460 0.024 0.000 1.219 299 Y HN 0.273 nan 8.280 nan 0.000 0.497 300 Q N 1.962 121.783 119.800 0.034 0.000 2.295 300 Q HA 0.646 4.917 4.340 -0.115 0.000 0.259 300 Q C -0.619 175.366 176.000 -0.024 0.000 0.976 300 Q CA -0.397 55.341 55.803 -0.109 0.000 0.923 300 Q CB 1.105 29.610 28.738 -0.388 0.000 1.185 300 Q HN 0.721 nan 8.270 nan 0.000 0.410 301 A N 1.845 124.689 122.820 0.041 0.000 2.515 301 A HA 0.979 5.230 4.320 -0.115 0.000 0.296 301 A C -0.477 177.128 177.584 0.036 0.000 1.094 301 A CA -0.076 51.973 52.037 0.019 0.000 0.718 301 A CB 2.188 21.213 19.000 0.040 0.000 1.307 301 A HN 0.754 nan 8.150 nan 0.000 0.408 302 G N -1.336 107.471 108.800 0.011 0.000 2.561 302 G HA2 0.863 4.753 3.960 -0.115 0.000 0.310 302 G HA3 0.863 4.753 3.960 -0.115 0.000 0.310 302 G C -1.031 173.881 174.900 0.021 0.000 1.292 302 G CA 0.321 45.433 45.100 0.021 0.000 0.811 302 G HN 2.211 nan 8.290 nan 0.000 0.482 303 A N -1.696 121.136 122.820 0.021 0.000 2.589 303 A HA 1.009 5.260 4.320 -0.115 0.000 0.296 303 A C -0.797 176.798 177.584 0.019 0.000 1.062 303 A CA 0.281 52.336 52.037 0.031 0.000 0.686 303 A CB 1.326 20.359 19.000 0.055 0.000 1.282 303 A HN 2.484 nan 8.150 nan 0.000 0.404 304 A N 0.261 123.090 122.820 0.015 0.000 2.459 304 A HA 0.694 4.944 4.320 -0.115 0.000 0.296 304 A C -0.910 176.682 177.584 0.013 0.000 1.039 304 A CA -0.362 51.679 52.037 0.007 0.000 0.698 304 A CB 0.907 19.895 19.000 -0.021 0.000 1.261 304 A HN 1.591 nan 8.150 nan 0.000 0.405 305 C N 1.481 120.792 119.300 0.019 0.000 2.547 305 C HA 0.624 5.015 4.460 -0.115 0.000 0.313 305 C C 0.223 175.225 174.990 0.019 0.000 1.191 305 C CA -0.741 58.291 59.018 0.023 0.000 1.474 305 C CB 1.309 29.069 27.740 0.034 0.000 2.081 305 C HN 0.728 nan 8.230 nan 0.000 0.476 306 V N 3.346 123.270 119.914 0.016 0.000 2.572 306 V HA 0.131 4.181 4.120 -0.115 0.000 0.291 306 V C 0.285 176.395 176.094 0.027 0.000 1.039 306 V CA -0.062 62.245 62.300 0.013 0.000 1.055 306 V CB 1.130 32.959 31.823 0.010 0.000 0.969 306 V HN 0.677 nan 8.190 nan 0.000 0.482 307 V N 6.713 126.635 119.914 0.013 0.000 2.397 307 V HA 0.047 4.098 4.120 -0.115 0.000 0.262 307 V C 0.944 177.079 176.094 0.069 0.000 1.047 307 V CA 0.475 62.791 62.300 0.026 0.000 1.003 307 V CB 0.982 32.799 31.823 -0.009 0.000 1.037 307 V HN 0.858 nan 8.190 nan 0.000 0.480 308 V N 1.641 121.632 119.914 0.128 0.000 3.643 308 V HA 0.383 4.434 4.120 -0.115 0.000 0.280 308 V C 0.645 176.912 176.094 0.289 0.000 1.351 308 V CA 0.254 62.686 62.300 0.220 0.000 1.073 308 V CB 0.470 32.386 31.823 0.156 0.000 0.863 308 V HN 0.627 nan 8.190 nan 0.000 0.436 309 S N 1.601 117.432 115.700 0.218 0.000 2.733 309 S HA 0.583 4.984 4.470 -0.115 0.000 0.294 309 S C -0.807 173.894 174.600 0.168 0.000 1.149 309 S CA -0.631 57.673 58.200 0.173 0.000 1.034 309 S CB 1.651 64.894 63.200 0.073 0.000 1.015 309 S HN 0.254 nan 8.310 nan 0.000 0.486 310 K N 2.828 123.372 120.400 0.239 0.000 2.263 310 K HA 0.366 4.617 4.320 -0.115 0.000 0.272 310 K C 0.565 177.220 176.600 0.092 0.000 1.033 310 K CA -0.578 55.812 56.287 0.172 0.000 0.884 310 K CB 1.034 33.688 32.500 0.256 0.000 1.107 310 K HN 0.461 nan 8.250 nan 0.000 0.460 311 R N 0.560 121.084 120.500 0.041 0.000 2.276 311 R HA 0.063 4.334 4.340 -0.115 0.000 0.196 311 R C 1.043 177.351 176.300 0.013 0.000 0.961 311 R CA 0.263 56.369 56.100 0.010 0.000 1.024 311 R CB -0.080 30.207 30.300 -0.022 0.000 0.940 311 R HN 0.445 nan 8.270 nan 0.000 0.480 312 V N -4.951 114.976 119.914 0.023 0.000 3.126 312 V HA 0.833 4.884 4.120 -0.115 0.000 0.314 312 V C 1.014 177.128 176.094 0.034 0.000 1.138 312 V CA -0.185 62.126 62.300 0.019 0.000 1.034 312 V CB 1.477 33.303 31.823 0.005 0.000 1.075 312 V HN 0.347 nan 8.190 nan 0.000 0.442 313 G N 1.377 110.193 108.800 0.027 0.000 4.230 313 G HA2 -0.388 3.503 3.960 -0.115 0.000 0.340 313 G HA3 -0.388 3.503 3.960 -0.115 0.000 0.340 313 G C 0.699 175.633 174.900 0.055 0.000 1.315 313 G CA 1.263 46.384 45.100 0.034 0.000 1.033 313 G HN 1.037 nan 8.290 nan 0.000 0.741 314 E N 1.469 121.726 120.200 0.094 0.000 2.106 314 E HA 0.151 4.432 4.350 -0.115 0.000 0.192 314 E C 1.244 177.900 176.600 0.094 0.000 0.984 314 E CA 1.083 57.569 56.400 0.144 0.000 0.806 314 E CB -0.167 29.726 29.700 0.321 0.000 0.750 314 E HN 0.719 nan 8.360 nan 0.000 0.458 315 K N 0.194 120.642 120.400 0.080 0.000 3.148 315 K HA -0.241 4.010 4.320 -0.115 0.000 0.267 315 K C -0.514 176.079 176.600 -0.011 0.000 0.996 315 K CA 0.613 56.921 56.287 0.034 0.000 0.737 315 K CB -1.541 30.972 32.500 0.021 0.000 1.308 315 K HN 0.099 nan 8.250 nan 0.000 0.470 316 K N -0.124 120.250 120.400 -0.044 0.000 2.480 316 K HA 0.554 4.805 4.320 -0.115 0.000 0.258 316 K C -0.320 176.056 176.600 -0.373 0.000 0.990 316 K CA -0.940 55.183 56.287 -0.273 0.000 0.857 316 K CB 1.649 33.835 32.500 -0.523 0.000 1.384 316 K HN -0.011 nan 8.250 nan 0.000 0.446 317 M N 1.554 120.869 119.600 -0.475 0.000 2.508 317 M HA 0.442 4.853 4.480 -0.115 0.000 0.327 317 M C -1.149 174.762 176.300 -0.648 0.000 1.160 317 M CA -0.564 54.523 55.300 -0.354 0.000 0.980 317 M CB 1.061 33.601 32.600 -0.100 0.000 1.693 317 M HN 0.429 nan 8.290 nan 0.000 0.452 318 F N 3.458 123.427 119.950 0.031 0.000 2.564 318 F HA 0.491 4.948 4.527 -0.116 0.000 0.368 318 F C -0.533 175.282 175.800 0.026 0.000 1.127 318 F CA -0.417 57.599 58.000 0.026 0.000 1.170 318 F CB 0.413 39.426 39.000 0.021 0.000 1.397 318 F HN 0.301 nan 8.300 nan 0.000 0.493 319 L N 0.709 121.996 121.223 0.107 0.000 2.341 319 L HA 0.976 5.246 4.340 -0.115 0.000 0.267 319 L C 0.951 177.863 176.870 0.070 0.000 1.022 319 L CA -0.876 54.012 54.840 0.080 0.000 0.844 319 L CB 1.339 43.424 42.059 0.043 0.000 1.436 319 L HN 0.639 nan 8.230 nan 0.000 0.483 320 G N 0.044 108.875 108.800 0.052 0.000 2.512 320 G HA2 -0.264 3.627 3.960 -0.115 0.000 0.240 320 G HA3 -0.264 3.627 3.960 -0.115 0.000 0.240 320 G C 0.096 175.027 174.900 0.050 0.000 1.246 320 G CA 0.280 45.406 45.100 0.044 0.000 0.919 320 G HN 0.632 nan 8.290 nan 0.000 0.577 321 D N 0.961 121.389 120.400 0.047 0.000 2.123 321 D HA -0.093 4.478 4.640 -0.115 0.000 0.196 321 D C 2.647 178.979 176.300 0.054 0.000 0.992 321 D CA 2.094 56.122 54.000 0.046 0.000 0.833 321 D CB -0.363 40.462 40.800 0.041 0.000 0.954 321 D HN 0.777 nan 8.370 nan 0.000 0.455 322 Q N 0.180 120.020 119.800 0.066 0.000 2.096 322 Q HA -0.173 4.098 4.340 -0.115 0.000 0.204 322 Q C 2.193 178.231 176.000 0.064 0.000 0.982 322 Q CA 1.081 56.927 55.803 0.071 0.000 0.850 322 Q CB -0.579 28.221 28.738 0.104 0.000 0.901 322 Q HN 0.290 nan 8.270 nan 0.000 0.422 323 L N 1.960 123.228 121.223 0.076 0.000 2.056 323 L HA -0.118 4.152 4.340 -0.115 0.000 0.207 323 L C 1.501 178.398 176.870 0.045 0.000 1.078 323 L CA 2.109 56.988 54.840 0.064 0.000 0.749 323 L CB -0.669 41.435 42.059 0.076 0.000 0.901 323 L HN 0.082 nan 8.230 nan 0.000 0.433 324 D N 0.184 120.612 120.400 0.047 0.000 2.123 324 D HA -0.180 4.391 4.640 -0.115 0.000 0.196 324 D C 2.193 178.521 176.300 0.046 0.000 0.992 324 D CA 1.670 55.697 54.000 0.045 0.000 0.833 324 D CB -0.262 40.565 40.800 0.044 0.000 0.954 324 D HN 0.515 nan 8.370 nan 0.000 0.455 325 A N 0.866 123.713 122.820 0.045 0.000 1.898 325 A HA 0.021 4.272 4.320 -0.115 0.000 0.216 325 A C 2.305 179.907 177.584 0.031 0.000 1.181 325 A CA 2.096 54.161 52.037 0.047 0.000 0.620 325 A CB -0.701 18.327 19.000 0.046 0.000 0.819 325 A HN 0.231 nan 8.150 nan 0.000 0.442 326 A N -1.084 121.746 122.820 0.017 0.000 1.902 326 A HA -0.112 4.139 4.320 -0.115 0.000 0.217 326 A C 2.159 179.726 177.584 -0.028 0.000 1.181 326 A CA 2.211 54.242 52.037 -0.010 0.000 0.623 326 A CB -0.476 18.518 19.000 -0.010 0.000 0.818 326 A HN 0.504 nan 8.150 nan 0.000 0.443 327 M N 0.058 119.652 119.600 -0.010 0.000 2.159 327 M HA -0.074 4.336 4.480 -0.115 0.000 0.263 327 M C 1.771 178.041 176.300 -0.051 0.000 1.063 327 M CA 1.653 56.937 55.300 -0.025 0.000 1.110 327 M CB -0.459 32.142 32.600 0.002 0.000 1.374 327 M HN 0.380 nan 8.290 nan 0.000 0.411 328 K N -0.775 119.622 120.400 -0.006 0.000 2.057 328 K HA -0.141 4.110 4.320 -0.115 0.000 0.207 328 K C 2.092 178.641 176.600 -0.085 0.000 1.049 328 K CA 1.492 57.784 56.287 0.008 0.000 0.931 328 K CB -0.214 32.369 32.500 0.139 0.000 0.714 328 K HN 0.400 nan 8.250 nan 0.000 0.440 329 R N 0.191 120.654 120.500 -0.063 0.000 2.081 329 R HA -0.090 4.181 4.340 -0.115 0.000 0.235 329 R C 2.480 178.636 176.300 -0.240 0.000 1.131 329 R CA 1.441 57.458 56.100 -0.138 0.000 0.960 329 R CB -0.463 29.712 30.300 -0.208 0.000 0.856 329 R HN 0.252 nan 8.270 nan 0.000 0.436 330 C N 0.376 119.556 119.300 -0.199 0.000 2.450 330 C HA 0.052 4.443 4.460 -0.115 0.000 0.279 330 C C 2.540 177.407 174.990 -0.206 0.000 1.335 330 C CA 0.090 58.994 59.018 -0.190 0.000 1.749 330 C CB -0.684 26.980 27.740 -0.128 0.000 1.963 330 C HN 0.414 nan 8.230 nan 0.000 0.501 331 I N 1.146 121.564 120.570 -0.253 0.000 2.163 331 I HA -0.255 3.846 4.170 -0.115 0.000 0.243 331 I C 2.672 178.548 176.117 -0.402 0.000 1.085 331 I CA 1.670 62.764 61.300 -0.343 0.000 1.347 331 I CB -0.466 37.230 38.000 -0.506 0.000 1.044 331 I HN 0.344 nan 8.210 nan 0.000 0.408 332 K N 1.326 121.474 120.400 -0.419 0.000 2.057 332 K HA -0.176 4.075 4.320 -0.115 0.000 0.207 332 K C 2.158 178.657 176.600 -0.168 0.000 1.049 332 K CA 1.501 57.628 56.287 -0.268 0.000 0.931 332 K CB -0.099 32.356 32.500 -0.075 0.000 0.714 332 K HN 0.220 nan 8.250 nan 0.000 0.440 333 I N 1.218 121.696 120.570 -0.153 0.000 2.163 333 I HA -0.312 3.788 4.170 -0.115 0.000 0.243 333 I C 2.098 178.129 176.117 -0.142 0.000 1.085 333 I CA 0.888 62.111 61.300 -0.128 0.000 1.347 333 I CB -0.179 37.711 38.000 -0.183 0.000 1.044 333 I HN 0.223 nan 8.210 nan 0.000 0.408 334 I N 0.281 120.750 120.570 -0.169 0.000 2.353 334 I HA -0.224 3.876 4.170 -0.115 0.000 0.248 334 I C 2.491 178.501 176.117 -0.178 0.000 1.119 334 I CA 1.569 62.780 61.300 -0.149 0.000 1.417 334 I CB -0.969 36.956 38.000 -0.125 0.000 1.078 334 I HN 0.251 nan 8.210 nan 0.000 0.421 335 L N 0.238 121.289 121.223 -0.287 0.000 2.046 335 L HA -0.193 4.078 4.340 -0.115 0.000 0.208 335 L C 2.655 179.332 176.870 -0.322 0.000 1.077 335 L CA 1.253 55.812 54.840 -0.468 0.000 0.747 335 L CB -0.498 40.948 42.059 -1.022 0.000 0.896 335 L HN 0.208 nan 8.230 nan 0.000 0.432 336 E N 0.143 120.239 120.200 -0.175 0.000 2.058 336 E HA -0.233 4.048 4.350 -0.115 0.000 0.194 336 E C 2.277 178.880 176.600 0.005 0.000 0.997 336 E CA 1.491 57.918 56.400 0.045 0.000 0.801 336 E CB -0.227 29.515 29.700 0.070 0.000 0.746 336 E HN 0.496 nan 8.360 nan 0.000 0.450 337 A N 1.162 123.953 122.820 -0.050 0.000 1.930 337 A HA -0.145 4.106 4.320 -0.115 0.000 0.217 337 A C 2.241 179.797 177.584 -0.046 0.000 1.175 337 A CA 1.111 53.119 52.037 -0.050 0.000 0.627 337 A CB -0.529 18.426 19.000 -0.074 0.000 0.815 337 A HN 0.216 nan 8.150 nan 0.000 0.443 338 L N 0.514 121.700 121.223 -0.062 0.000 2.027 338 L HA -0.111 4.160 4.340 -0.115 0.000 0.206 338 L C 2.477 179.326 176.870 -0.034 0.000 1.074 338 L CA 2.453 57.257 54.840 -0.061 0.000 0.745 338 L CB -0.451 41.560 42.059 -0.079 0.000 0.898 338 L HN 0.385 nan 8.230 nan 0.000 0.433 339 V N -2.951 116.967 119.914 0.006 0.000 3.217 339 V HA -0.016 4.035 4.120 -0.115 0.000 0.264 339 V C 2.038 178.144 176.094 0.020 0.000 1.135 339 V CA 1.310 63.632 62.300 0.036 0.000 1.142 339 V CB -1.101 30.800 31.823 0.129 0.000 0.754 339 V HN 0.623 nan 8.190 nan 0.000 0.484 340 S N 0.212 115.919 115.700 0.012 0.000 2.535 340 S HA 0.538 4.939 4.470 -0.115 0.000 0.214 340 S C 1.173 175.763 174.600 -0.016 0.000 0.980 340 S CA 0.251 58.453 58.200 0.003 0.000 0.907 340 S CB -0.092 63.114 63.200 0.010 0.000 0.790 340 S HN 1.063 nan 8.310 nan 0.000 0.510 341 A N 0.000 122.802 122.820 -0.030 0.000 2.254 341 A HA 0.000 4.251 4.320 -0.115 0.000 0.244 341 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 341 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486