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 3bon_1_A DATA FIRST_RESID 2 DATA SEQUENCE QFVNKQFNYK DPVNGVDIAY IKIPXXGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PXXXXQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTG LF 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.041 176.000 0.068 0.000 1.003 2 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 2 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 3 F N 0.955 120.764 119.950 -0.234 0.000 2.335 3 F HA 0.143 4.753 4.527 0.138 0.000 0.296 3 F C 0.506 176.219 175.800 -0.145 0.000 1.091 3 F CA 0.639 58.351 58.000 -0.480 0.000 1.399 3 F CB 0.999 39.591 39.000 -0.681 0.000 1.067 3 F HN 0.266 nan 8.300 nan 0.000 0.520 4 V N 1.919 121.790 119.914 -0.072 0.000 2.313 4 V HA 0.156 4.359 4.120 0.138 0.000 0.278 4 V C 0.105 176.100 176.094 -0.164 0.000 1.017 4 V CA -0.660 61.551 62.300 -0.149 0.000 0.823 4 V CB 1.018 32.801 31.823 -0.067 0.000 1.010 4 V HN 0.155 nan 8.190 nan 0.000 0.443 5 N N 2.886 121.452 118.700 -0.224 0.000 2.331 5 N HA 0.011 4.834 4.740 0.138 0.000 0.180 5 N C 0.473 175.825 175.510 -0.263 0.000 1.019 5 N CA 0.889 53.815 53.050 -0.206 0.000 0.881 5 N CB 0.208 38.569 38.487 -0.210 0.000 0.972 5 N HN 0.601 nan 8.380 nan 0.000 0.435 6 K N 0.921 121.065 120.400 -0.428 0.000 2.221 6 K HA 0.288 4.691 4.320 0.138 0.000 0.258 6 K C -0.510 175.734 176.600 -0.593 0.000 0.944 6 K CA -0.604 55.316 56.287 -0.610 0.000 0.823 6 K CB 1.436 33.286 32.500 -1.082 0.000 1.113 6 K HN -0.134 nan 8.250 nan 0.000 0.431 7 Q N 3.079 122.668 119.800 -0.352 0.000 2.835 7 Q HA 0.193 4.615 4.340 0.138 0.000 0.235 7 Q C -0.581 175.352 176.000 -0.111 0.000 1.313 7 Q CA -0.134 55.559 55.803 -0.182 0.000 1.053 7 Q CB -0.481 28.205 28.738 -0.088 0.000 1.443 7 Q HN 0.369 nan 8.270 nan 0.000 0.576 8 F N 1.442 121.372 119.950 -0.033 0.000 2.595 8 F HA -0.001 4.608 4.527 0.137 0.000 0.359 8 F C 1.177 176.942 175.800 -0.058 0.000 1.147 8 F CA 0.429 58.414 58.000 -0.024 0.000 1.341 8 F CB 0.372 39.341 39.000 -0.052 0.000 1.104 8 F HN 0.183 nan 8.300 nan 0.000 0.603 9 N N 1.892 120.718 118.700 0.209 0.000 2.405 9 N HA 0.043 4.866 4.740 0.138 0.000 0.299 9 N C 0.561 176.147 175.510 0.126 0.000 1.075 9 N CA -0.589 52.538 53.050 0.127 0.000 0.884 9 N CB 1.032 39.591 38.487 0.119 0.000 1.194 9 N HN 0.633 nan 8.380 nan 0.000 0.491 10 Y N 1.993 122.279 120.300 -0.022 0.000 2.207 10 Y HA -0.113 4.520 4.550 0.138 0.000 0.287 10 Y C 1.431 177.455 175.900 0.205 0.000 1.156 10 Y CA 1.717 59.839 58.100 0.037 0.000 1.182 10 Y CB 0.303 38.770 38.460 0.012 0.000 0.979 10 Y HN 0.297 nan 8.280 nan 0.000 0.521 11 K N 0.966 121.427 120.400 0.101 0.000 2.458 11 K HA 0.031 4.433 4.320 0.138 0.000 0.194 11 K C -0.427 176.195 176.600 0.037 0.000 1.024 11 K CA 0.141 56.451 56.287 0.038 0.000 1.108 11 K CB -0.517 32.044 32.500 0.102 0.000 0.846 11 K HN 0.320 nan 8.250 nan 0.000 0.518 12 D N 2.432 122.883 120.400 0.085 0.000 2.472 12 D HA 0.035 4.758 4.640 0.138 0.000 0.237 12 D C -2.351 173.964 176.300 0.025 0.000 1.141 12 D CA -1.414 52.643 54.000 0.095 0.000 0.875 12 D CB 0.443 41.360 40.800 0.195 0.000 1.192 12 D HN -0.046 nan 8.370 nan 0.000 0.450 13 P HA 0.006 nan 4.420 nan 0.000 0.271 13 P C -0.145 177.127 177.300 -0.047 0.000 1.216 13 P CA -0.369 62.725 63.100 -0.009 0.000 0.776 13 P CB 0.574 32.279 31.700 0.007 0.000 0.881 14 V N 3.424 123.297 119.914 -0.068 0.000 2.694 14 V HA -0.068 4.134 4.120 0.138 0.000 0.306 14 V C 1.423 177.486 176.094 -0.051 0.000 1.054 14 V CA 1.018 63.260 62.300 -0.097 0.000 1.161 14 V CB -0.015 31.788 31.823 -0.033 0.000 0.916 14 V HN 0.758 nan 8.190 nan 0.000 0.490 15 N N 2.126 120.789 118.700 -0.062 0.000 2.143 15 N HA 0.225 5.048 4.740 0.138 0.000 0.222 15 N C 1.045 176.541 175.510 -0.024 0.000 1.264 15 N CA 0.488 53.519 53.050 -0.031 0.000 0.897 15 N CB 0.875 39.350 38.487 -0.019 0.000 1.092 15 N HN 0.904 nan 8.380 nan 0.000 0.516 16 G N -0.604 108.180 108.800 -0.027 0.000 2.168 16 G HA2 -0.301 3.742 3.960 0.138 0.000 0.263 16 G HA3 -0.301 3.742 3.960 0.138 0.000 0.263 16 G C 0.477 175.398 174.900 0.034 0.000 0.977 16 G CA 0.869 45.967 45.100 -0.004 0.000 0.659 16 G HN 0.296 nan 8.290 nan 0.000 0.533 17 V N 0.221 120.152 119.914 0.028 0.000 3.264 17 V HA 0.214 4.417 4.120 0.138 0.000 0.217 17 V C 1.803 177.902 176.094 0.008 0.000 1.236 17 V CA 1.680 64.005 62.300 0.042 0.000 1.287 17 V CB 0.231 32.056 31.823 0.002 0.000 1.241 17 V HN 0.396 nan 8.190 nan 0.000 0.518 18 D N -0.479 119.865 120.400 -0.093 0.000 2.433 18 D HA 0.222 4.944 4.640 0.138 0.000 0.211 18 D C 0.212 176.290 176.300 -0.371 0.000 1.114 18 D CA 0.226 54.059 54.000 -0.277 0.000 0.837 18 D CB 0.492 41.215 40.800 -0.129 0.000 0.984 18 D HN 0.435 nan 8.370 nan 0.000 0.505 19 I N 0.934 121.338 120.570 -0.276 0.000 2.468 19 I HA 0.667 4.920 4.170 0.138 0.000 0.284 19 I C -0.862 175.049 176.117 -0.343 0.000 1.038 19 I CA -0.785 60.207 61.300 -0.512 0.000 1.083 19 I CB 1.894 39.635 38.000 -0.431 0.000 1.223 19 I HN 0.039 nan 8.210 nan 0.000 0.443 20 A N 4.872 127.476 122.820 -0.359 0.000 2.604 20 A HA 0.708 5.111 4.320 0.138 0.000 0.295 20 A C -1.829 175.548 177.584 -0.344 0.000 1.067 20 A CA -0.490 51.424 52.037 -0.204 0.000 0.683 20 A CB 1.042 20.051 19.000 0.015 0.000 1.281 20 A HN 0.496 nan 8.150 nan 0.000 0.407 21 Y N 0.996 121.213 120.300 -0.139 0.000 2.335 21 Y HA 0.515 5.148 4.550 0.138 0.000 0.331 21 Y C 0.756 176.594 175.900 -0.103 0.000 1.094 21 Y CA 0.670 58.699 58.100 -0.117 0.000 1.253 21 Y CB 0.910 39.308 38.460 -0.104 0.000 1.203 21 Y HN 0.680 nan 8.280 nan 0.000 0.508 22 I N -0.109 120.475 120.570 0.022 0.000 2.969 22 I HA 0.703 4.956 4.170 0.138 0.000 0.307 22 I C -1.523 174.592 176.117 -0.004 0.000 1.149 22 I CA -1.307 59.977 61.300 -0.025 0.000 1.008 22 I CB 2.722 40.576 38.000 -0.244 0.000 1.232 22 I HN 0.365 nan 8.210 nan 0.000 0.435 23 K N 3.587 123.980 120.400 -0.011 0.000 2.318 23 K HA 0.628 5.031 4.320 0.138 0.000 0.249 23 K C -1.258 175.263 176.600 -0.131 0.000 0.942 23 K CA -0.902 55.320 56.287 -0.108 0.000 0.808 23 K CB 2.483 34.892 32.500 -0.151 0.000 1.189 23 K HN 0.385 nan 8.250 nan 0.000 0.428 24 I N 2.669 123.161 120.570 -0.131 0.000 2.676 24 I HA 0.397 4.650 4.170 0.138 0.000 0.309 24 I C -1.736 174.277 176.117 -0.174 0.000 0.990 24 I CA -2.700 58.562 61.300 -0.065 0.000 1.168 24 I CB 0.479 38.498 38.000 0.031 0.000 1.343 24 I HN 0.534 nan 8.210 nan 0.000 0.482 29 Q N 1.113 120.915 119.800 0.003 0.000 2.230 29 Q HA 0.660 5.083 4.340 0.138 0.000 0.253 29 Q C 0.042 176.070 176.000 0.046 0.000 0.919 29 Q CA -0.116 55.689 55.803 0.003 0.000 0.908 29 Q CB 1.613 30.353 28.738 0.004 0.000 1.245 29 Q HN 0.796 nan 8.270 nan 0.000 0.437 30 M N -0.430 119.193 119.600 0.039 0.000 2.531 30 M HA 0.488 5.050 4.480 0.138 0.000 0.286 30 M C -0.788 175.543 176.300 0.051 0.000 1.232 30 M CA -1.126 54.232 55.300 0.096 0.000 0.877 30 M CB 2.059 34.725 32.600 0.110 0.000 1.726 30 M HN 0.100 nan 8.290 nan 0.000 0.463 31 Q N 1.352 121.206 119.800 0.089 0.000 2.354 31 Q HA 0.503 4.925 4.340 0.138 0.000 0.244 31 Q C -2.436 173.582 176.000 0.030 0.000 0.969 31 Q CA -1.317 54.522 55.803 0.060 0.000 0.885 31 Q CB 0.574 29.362 28.738 0.083 0.000 1.241 31 Q HN 0.462 nan 8.270 nan 0.000 0.461 32 P HA 0.011 nan 4.420 nan 0.000 0.269 32 P C -0.781 176.623 177.300 0.173 0.000 1.209 32 P CA -0.104 63.056 63.100 0.101 0.000 0.776 32 P CB 0.533 32.320 31.700 0.145 0.000 0.876 33 V N -0.714 119.271 119.914 0.119 0.000 2.769 33 V HA 0.516 4.719 4.120 0.138 0.000 0.312 33 V C -0.185 175.890 176.094 -0.032 0.000 1.061 33 V CA -1.269 61.094 62.300 0.105 0.000 0.931 33 V CB 1.895 33.678 31.823 -0.066 0.000 1.010 33 V HN 0.316 nan 8.190 nan 0.000 0.433 34 K N 2.307 122.586 120.400 -0.203 0.000 2.339 34 K HA 0.702 5.105 4.320 0.138 0.000 0.286 34 K C -0.173 176.275 176.600 -0.255 0.000 1.050 34 K CA 0.343 56.254 56.287 -0.628 0.000 0.956 34 K CB 0.835 32.919 32.500 -0.694 0.000 0.990 34 K HN 1.208 nan 8.250 nan 0.000 0.475 35 A N 3.927 126.503 122.820 -0.406 0.000 2.527 35 A HA 0.763 5.165 4.320 0.138 0.000 0.293 35 A C -1.690 175.668 177.584 -0.376 0.000 1.117 35 A CA -0.774 51.221 52.037 -0.070 0.000 0.723 35 A CB 0.836 19.907 19.000 0.119 0.000 1.313 35 A HN 0.581 nan 8.150 nan 0.000 0.411 36 F N 0.415 120.399 119.950 0.057 0.000 2.539 36 F HA 0.476 5.085 4.527 0.137 0.000 0.318 36 F C 0.242 175.756 175.800 -0.477 0.000 1.135 36 F CA -0.466 57.275 58.000 -0.432 0.000 0.915 36 F CB 2.445 41.057 39.000 -0.646 0.000 1.176 36 F HN 0.539 nan 8.300 nan 0.000 0.440 37 K N 4.910 124.818 120.400 -0.819 0.000 2.250 37 K HA 0.353 4.756 4.320 0.138 0.000 0.280 37 K C 0.921 177.319 176.600 -0.337 0.000 1.098 37 K CA -0.178 55.432 56.287 -1.128 0.000 0.916 37 K CB 0.329 31.802 32.500 -1.711 0.000 1.209 37 K HN 0.865 nan 8.250 nan 0.000 0.461 38 I N 0.009 120.467 120.570 -0.186 0.000 3.059 38 I HA 0.156 4.408 4.170 0.138 0.000 0.270 38 I C 0.270 176.259 176.117 -0.213 0.000 1.238 38 I CA 0.156 61.427 61.300 -0.049 0.000 1.478 38 I CB -0.070 37.879 38.000 -0.085 0.000 1.097 38 I HN 0.539 nan 8.210 nan 0.000 0.455 39 H N 0.307 119.127 119.070 -0.418 0.000 3.037 39 H HA 0.338 4.977 4.556 0.138 0.000 0.336 39 H C -0.730 174.387 175.328 -0.352 0.000 1.323 39 H CA -0.845 54.895 56.048 -0.513 0.000 1.159 39 H CB 0.948 30.178 29.762 -0.885 0.000 1.882 39 H HN 0.058 nan 8.280 nan 0.000 0.535 40 N N 2.764 121.187 118.700 -0.461 0.000 2.294 40 N HA -0.036 4.787 4.740 0.138 0.000 0.263 40 N C -0.310 175.227 175.510 0.046 0.000 1.281 40 N CA 1.095 54.039 53.050 -0.176 0.000 0.846 40 N CB 0.216 38.587 38.487 -0.193 0.000 1.061 40 N HN 0.652 nan 8.380 nan 0.000 0.478 41 K N 0.950 121.398 120.400 0.079 0.000 3.500 41 K HA -0.186 4.217 4.320 0.138 0.000 0.313 41 K C -0.605 176.117 176.600 0.203 0.000 1.338 41 K CA 0.882 57.272 56.287 0.171 0.000 0.963 41 K CB -2.202 30.390 32.500 0.154 0.000 1.267 41 K HN 0.626 nan 8.250 nan 0.000 0.448 42 I N 0.053 120.699 120.570 0.126 0.000 2.468 42 I HA 0.365 4.618 4.170 0.138 0.000 0.285 42 I C -0.467 175.671 176.117 0.036 0.000 1.039 42 I CA -0.727 60.640 61.300 0.112 0.000 1.074 42 I CB 1.124 39.141 38.000 0.028 0.000 1.228 42 I HN -0.086 nan 8.210 nan 0.000 0.436 43 W N 5.061 126.361 121.300 0.001 0.000 2.719 43 W HA 0.705 5.447 4.660 0.137 0.000 0.352 43 W C -0.785 175.776 176.519 0.071 0.000 1.085 43 W CA -0.727 56.632 57.345 0.023 0.000 1.187 43 W CB 1.694 31.159 29.460 0.008 0.000 1.417 43 W HN -0.025 nan 8.180 nan 0.000 0.557 44 V N 3.783 123.924 119.914 0.378 0.000 2.540 44 V HA 0.459 4.662 4.120 0.138 0.000 0.302 44 V C -0.434 175.911 176.094 0.417 0.000 1.035 44 V CA -0.984 61.538 62.300 0.369 0.000 0.873 44 V CB 1.495 33.513 31.823 0.325 0.000 0.992 44 V HN 0.343 nan 8.190 nan 0.000 0.428 45 I N 6.613 127.398 120.570 0.358 0.000 2.405 45 I HA 0.339 4.592 4.170 0.138 0.000 0.280 45 I C -2.325 173.899 176.117 0.178 0.000 1.027 45 I CA -1.817 59.654 61.300 0.285 0.000 1.161 45 I CB 2.273 40.408 38.000 0.225 0.000 1.300 45 I HN 0.440 nan 8.210 nan 0.000 0.463 46 P HA 0.174 nan 4.420 nan 0.000 0.226 46 P C -0.660 176.494 177.300 -0.244 0.000 1.783 46 P CA 0.201 63.153 63.100 -0.247 0.000 0.980 46 P CB 0.036 31.686 31.700 -0.083 0.000 1.967 47 E N 1.008 121.119 120.200 -0.147 0.000 2.367 47 E HA 0.349 4.782 4.350 0.138 0.000 0.273 47 E C 0.064 176.647 176.600 -0.028 0.000 0.903 47 E CA -0.977 55.407 56.400 -0.027 0.000 0.764 47 E CB 1.788 31.621 29.700 0.221 0.000 1.252 47 E HN 0.076 nan 8.360 nan 0.000 0.446 48 R N 1.252 121.730 120.500 -0.037 0.000 2.570 48 R HA 0.038 4.461 4.340 0.138 0.000 0.277 48 R C -0.035 176.271 176.300 0.010 0.000 1.039 48 R CA -0.154 55.941 56.100 -0.009 0.000 1.065 48 R CB -0.010 30.271 30.300 -0.032 0.000 0.964 48 R HN 0.409 nan 8.270 nan 0.000 0.428 49 D N 2.022 122.451 120.400 0.048 0.000 2.455 49 D HA -0.014 4.708 4.640 0.138 0.000 0.234 49 D C 0.472 176.671 176.300 -0.169 0.000 1.224 49 D CA 0.059 54.084 54.000 0.043 0.000 0.999 49 D CB 0.266 41.150 40.800 0.139 0.000 1.072 49 D HN 0.492 nan 8.370 nan 0.000 0.514 50 T N -0.043 114.161 114.554 -0.584 0.000 3.186 50 T HA 0.136 4.568 4.350 0.138 0.000 0.257 50 T C 0.955 175.278 174.700 -0.628 0.000 1.029 50 T CA -0.249 61.495 62.100 -0.593 0.000 0.916 50 T CB -0.372 68.130 68.868 -0.610 0.000 1.041 50 T HN 0.154 nan 8.240 nan 0.000 0.562 51 F N 1.407 121.385 119.950 0.047 0.000 2.592 51 F HA 0.201 4.810 4.527 0.137 0.000 0.280 51 F C 2.682 178.517 175.800 0.059 0.000 1.083 51 F CA 0.441 58.471 58.000 0.049 0.000 1.365 51 F CB -0.633 38.403 39.000 0.059 0.000 1.100 51 F HN 0.255 nan 8.300 nan 0.000 0.633 52 T N -2.070 112.598 114.554 0.190 0.000 3.023 52 T HA -0.013 4.420 4.350 0.138 0.000 0.266 52 T C 0.666 175.422 174.700 0.093 0.000 1.093 52 T CA 0.743 62.900 62.100 0.095 0.000 1.129 52 T CB -0.268 68.479 68.868 -0.202 0.000 0.899 52 T HN 0.047 nan 8.240 nan 0.000 0.491 53 N N 1.299 120.034 118.700 0.059 0.000 2.399 53 N HA 0.380 5.203 4.740 0.138 0.000 0.284 53 N C -2.618 172.916 175.510 0.041 0.000 1.025 53 N CA -2.402 50.677 53.050 0.048 0.000 0.885 53 N CB 2.358 40.856 38.487 0.019 0.000 1.339 53 N HN -0.176 nan 8.380 nan 0.000 0.487 54 P HA -0.028 nan 4.420 nan 0.000 0.220 54 P C 0.203 177.511 177.300 0.014 0.000 1.148 54 P CA 1.205 64.324 63.100 0.031 0.000 0.803 54 P CB 0.438 32.158 31.700 0.033 0.000 0.782 55 E N -0.473 119.736 120.200 0.015 0.000 2.502 55 E HA -0.019 4.413 4.350 0.138 0.000 0.194 55 E C 0.187 176.788 176.600 0.003 0.000 1.062 55 E CA 0.358 56.763 56.400 0.008 0.000 0.867 55 E CB -0.051 29.656 29.700 0.012 0.000 0.888 55 E HN 0.453 nan 8.360 nan 0.000 0.510 56 E N -0.089 120.110 120.200 -0.001 0.000 3.896 56 E HA 0.145 4.577 4.350 0.138 0.000 0.217 56 E C 0.372 176.949 176.600 -0.039 0.000 1.150 56 E CA -0.286 56.109 56.400 -0.008 0.000 1.338 56 E CB 1.208 30.910 29.700 0.004 0.000 1.242 56 E HN 0.146 nan 8.360 nan 0.000 0.435 57 G N 1.243 110.017 108.800 -0.044 0.000 3.088 57 G HA2 -0.036 4.007 3.960 0.138 0.000 0.217 57 G HA3 -0.036 4.007 3.960 0.138 0.000 0.217 57 G C 0.281 175.132 174.900 -0.081 0.000 1.159 57 G CA 0.022 45.075 45.100 -0.078 0.000 0.760 57 G HN 0.364 nan 8.290 nan 0.000 0.550 58 D N -0.935 119.434 120.400 -0.052 0.000 2.636 58 D HA 0.297 5.020 4.640 0.138 0.000 0.275 58 D C 0.159 176.449 176.300 -0.017 0.000 1.130 58 D CA -0.749 53.226 54.000 -0.042 0.000 1.031 58 D CB 0.878 41.660 40.800 -0.030 0.000 1.451 58 D HN -0.029 nan 8.370 nan 0.000 0.505 59 L N -0.083 121.139 121.223 -0.002 0.000 3.069 59 L HA 0.240 4.663 4.340 0.138 0.000 0.271 59 L C 0.118 177.027 176.870 0.064 0.000 1.201 59 L CA -0.479 54.384 54.840 0.038 0.000 1.015 59 L CB -0.132 41.946 42.059 0.031 0.000 1.371 59 L HN 0.149 nan 8.230 nan 0.000 0.574 60 N N 1.093 119.801 118.700 0.013 0.000 2.495 60 N HA 0.358 5.180 4.740 0.138 0.000 0.280 60 N C -2.370 173.051 175.510 -0.147 0.000 1.168 60 N CA -1.294 51.728 53.050 -0.048 0.000 0.978 60 N CB 0.527 38.973 38.487 -0.069 0.000 1.191 60 N HN -0.173 nan 8.380 nan 0.000 0.497 61 P HA 0.213 nan 4.420 nan 0.000 0.270 61 P C -2.077 174.996 177.300 -0.379 0.000 1.223 61 P CA -0.502 62.098 63.100 -0.832 0.000 0.785 61 P CB -0.316 30.823 31.700 -0.935 0.000 0.923 68 V N -0.398 119.521 119.914 0.007 0.000 3.096 68 V HA 0.222 4.424 4.120 0.138 0.000 0.306 68 V C -1.920 174.097 176.094 -0.128 0.000 1.088 68 V CA -0.847 61.421 62.300 -0.054 0.000 1.129 68 V CB 0.116 31.911 31.823 -0.047 0.000 1.014 68 V HN 0.665 nan 8.190 nan 0.000 0.486 69 P HA -0.091 nan 4.420 nan 0.000 0.214 69 P C 0.532 177.505 177.300 -0.546 0.000 1.163 69 P CA 1.118 63.978 63.100 -0.401 0.000 0.889 69 P CB -0.080 31.153 31.700 -0.778 0.000 0.790 70 V N 0.591 120.101 119.914 -0.674 0.000 2.267 70 V HA 0.289 4.491 4.120 0.138 0.000 0.254 70 V C 0.365 176.168 176.094 -0.485 0.000 1.144 70 V CA 0.146 61.800 62.300 -1.077 0.000 0.992 70 V CB -0.843 30.437 31.823 -0.904 0.000 1.199 70 V HN 0.229 nan 8.190 nan 0.000 0.493 71 S N 3.560 119.080 115.700 -0.299 0.000 2.587 71 S HA 0.785 5.338 4.470 0.138 0.000 0.269 71 S C -1.500 173.094 174.600 -0.010 0.000 1.154 71 S CA -0.834 57.273 58.200 -0.155 0.000 0.824 71 S CB 2.345 65.496 63.200 -0.081 0.000 1.118 71 S HN 0.496 nan 8.310 nan 0.000 0.462 72 Y N 0.428 120.492 120.300 -0.393 0.000 2.436 72 Y HA 0.632 5.264 4.550 0.137 0.000 0.327 72 Y C -2.465 173.104 175.900 -0.551 0.000 1.138 72 Y CA -0.844 57.081 58.100 -0.292 0.000 1.042 72 Y CB 1.224 39.553 38.460 -0.218 0.000 1.302 72 Y HN 0.840 nan 8.280 nan 0.000 0.439 73 Y N 4.081 123.869 120.300 -0.853 0.000 2.409 73 Y HA 0.546 5.178 4.550 0.137 0.000 0.343 73 Y C -0.772 174.731 175.900 -0.662 0.000 0.973 73 Y CA -0.891 56.880 58.100 -0.549 0.000 1.064 73 Y CB 2.062 40.345 38.460 -0.294 0.000 1.207 73 Y HN 0.574 nan 8.280 nan 0.000 0.452 74 D N 0.327 120.612 120.400 -0.191 0.000 2.333 74 D HA 0.084 4.807 4.640 0.138 0.000 0.225 74 D C 0.142 176.493 176.300 0.086 0.000 1.345 74 D CA -0.273 53.711 54.000 -0.027 0.000 0.971 74 D CB 0.808 41.660 40.800 0.087 0.000 1.451 74 D HN 0.406 nan 8.370 nan 0.000 0.561 75 S N 1.269 117.010 115.700 0.069 0.000 2.507 75 S HA -0.141 4.411 4.470 0.138 0.000 0.235 75 S C 1.609 176.255 174.600 0.078 0.000 0.988 75 S CA 1.397 59.639 58.200 0.070 0.000 0.944 75 S CB -0.480 62.743 63.200 0.039 0.000 0.762 75 S HN 0.555 nan 8.310 nan 0.000 0.526 76 T N -2.563 112.053 114.554 0.104 0.000 3.044 76 T HA 0.169 4.601 4.350 0.138 0.000 0.250 76 T C 0.386 175.166 174.700 0.133 0.000 1.081 76 T CA -0.562 61.596 62.100 0.097 0.000 1.040 76 T CB -0.687 68.236 68.868 0.092 0.000 0.962 76 T HN 0.425 nan 8.240 nan 0.000 0.506 77 Y N 2.588 122.950 120.300 0.102 0.000 2.610 77 Y HA 0.360 4.993 4.550 0.137 0.000 0.332 77 Y C 0.683 176.640 175.900 0.094 0.000 1.201 77 Y CA -1.599 56.589 58.100 0.148 0.000 1.465 77 Y CB 0.205 38.816 38.460 0.251 0.000 1.283 77 Y HN 0.164 nan 8.280 nan 0.000 0.563 78 L N 4.522 125.313 121.223 -0.720 0.000 3.730 78 L HA -0.279 4.144 4.340 0.138 0.000 0.410 78 L C 0.742 177.419 176.870 -0.321 0.000 1.234 78 L CA 1.556 55.977 54.840 -0.698 0.000 0.911 78 L CB -1.933 39.523 42.059 -1.006 0.000 1.942 78 L HN 0.804 nan 8.230 nan 0.000 0.860 79 S N -4.008 111.586 115.700 -0.176 0.000 2.505 79 S HA 0.292 4.845 4.470 0.138 0.000 0.216 79 S C 0.815 175.374 174.600 -0.069 0.000 1.018 79 S CA 0.373 58.520 58.200 -0.087 0.000 0.911 79 S CB 0.262 63.445 63.200 -0.029 0.000 0.818 79 S HN 0.806 nan 8.310 nan 0.000 0.497 80 T N -0.328 114.177 114.554 -0.080 0.000 2.943 80 T HA 0.468 4.900 4.350 0.138 0.000 0.284 80 T C 0.121 174.757 174.700 -0.106 0.000 1.015 80 T CA -0.529 61.541 62.100 -0.050 0.000 1.042 80 T CB 1.240 70.100 68.868 -0.014 0.000 1.055 80 T HN -0.158 nan 8.240 nan 0.000 0.500 81 D N 0.874 121.248 120.400 -0.043 0.000 2.144 81 D HA -0.113 4.610 4.640 0.138 0.000 0.199 81 D C 1.848 178.105 176.300 -0.071 0.000 0.984 81 D CA 1.207 55.177 54.000 -0.049 0.000 0.834 81 D CB -0.322 40.570 40.800 0.153 0.000 0.955 81 D HN 0.669 nan 8.370 nan 0.000 0.465 82 N N 0.862 119.551 118.700 -0.017 0.000 2.142 82 N HA -0.139 4.684 4.740 0.138 0.000 0.186 82 N C 1.449 176.941 175.510 -0.031 0.000 1.023 82 N CA 1.063 54.112 53.050 -0.002 0.000 0.852 82 N CB 0.064 38.562 38.487 0.018 0.000 0.998 82 N HN 0.204 nan 8.380 nan 0.000 0.424 83 E N -0.039 120.127 120.200 -0.057 0.000 2.110 83 E HA -0.146 4.287 4.350 0.138 0.000 0.193 83 E C 1.763 178.305 176.600 -0.097 0.000 0.988 83 E CA 0.961 57.331 56.400 -0.052 0.000 0.804 83 E CB 0.019 29.668 29.700 -0.085 0.000 0.745 83 E HN 0.415 nan 8.360 nan 0.000 0.458 84 K N 0.589 120.831 120.400 -0.262 0.000 2.097 84 K HA -0.146 4.257 4.320 0.138 0.000 0.205 84 K C 1.839 178.310 176.600 -0.216 0.000 1.050 84 K CA 1.277 57.319 56.287 -0.410 0.000 0.938 84 K CB -0.037 31.826 32.500 -1.063 0.000 0.718 84 K HN 0.011 nan 8.250 nan 0.000 0.442 85 D N 1.118 121.441 120.400 -0.129 0.000 2.097 85 D HA -0.133 4.589 4.640 0.138 0.000 0.195 85 D C 1.646 177.960 176.300 0.023 0.000 0.989 85 D CA 1.134 55.149 54.000 0.025 0.000 0.827 85 D CB -0.018 40.825 40.800 0.072 0.000 0.966 85 D HN 0.067 nan 8.370 nan 0.000 0.456 86 N N -0.833 117.882 118.700 0.024 0.000 2.244 86 N HA -0.173 4.649 4.740 0.138 0.000 0.183 86 N C 1.669 177.210 175.510 0.053 0.000 1.016 86 N CA 0.485 53.552 53.050 0.029 0.000 0.866 86 N CB -0.311 38.190 38.487 0.024 0.000 0.980 86 N HN 0.369 nan 8.380 nan 0.000 0.430 87 Y N 1.968 122.249 120.300 -0.032 0.000 2.114 87 Y HA -0.123 4.509 4.550 0.137 0.000 0.284 87 Y C 2.342 178.251 175.900 0.014 0.000 1.143 87 Y CA 1.348 59.451 58.100 0.004 0.000 1.135 87 Y CB -0.410 38.042 38.460 -0.013 0.000 0.980 87 Y HN -0.062 nan 8.280 nan 0.000 0.499 88 L N 0.216 121.537 121.223 0.163 0.000 1.990 88 L HA -0.305 4.117 4.340 0.138 0.000 0.213 88 L C 2.453 179.325 176.870 0.004 0.000 1.072 88 L CA 2.042 56.911 54.840 0.049 0.000 0.755 88 L CB -0.561 41.435 42.059 -0.105 0.000 0.889 88 L HN 0.210 nan 8.230 nan 0.000 0.432 89 K N -0.390 120.009 120.400 -0.002 0.000 2.057 89 K HA -0.117 4.286 4.320 0.138 0.000 0.207 89 K C 2.100 178.683 176.600 -0.029 0.000 1.049 89 K CA 1.262 57.546 56.287 -0.005 0.000 0.931 89 K CB -0.457 32.041 32.500 -0.003 0.000 0.714 89 K HN 0.418 nan 8.250 nan 0.000 0.440 90 G N 0.827 109.585 108.800 -0.071 0.000 2.404 90 G HA2 -0.190 3.852 3.960 0.138 0.000 0.215 90 G HA3 -0.190 3.852 3.960 0.138 0.000 0.215 90 G C 1.580 176.420 174.900 -0.099 0.000 1.174 90 G CA 0.523 45.551 45.100 -0.120 0.000 0.780 90 G HN 0.079 nan 8.290 nan 0.000 0.537 91 V N 1.043 120.890 119.914 -0.112 0.000 2.343 91 V HA -0.188 4.015 4.120 0.138 0.000 0.247 91 V C 3.165 179.359 176.094 0.166 0.000 1.051 91 V CA 2.349 64.650 62.300 0.002 0.000 1.036 91 V CB -0.889 30.920 31.823 -0.024 0.000 0.654 91 V HN 0.378 nan 8.190 nan 0.000 0.451 92 T N -0.509 114.118 114.554 0.122 0.000 2.684 92 T HA -0.270 4.163 4.350 0.138 0.000 0.267 92 T C 1.966 176.743 174.700 0.127 0.000 1.036 92 T CA 1.948 64.135 62.100 0.146 0.000 1.148 92 T CB -0.226 68.686 68.868 0.073 0.000 0.863 92 T HN 0.462 nan 8.240 nan 0.000 0.436 93 K N 0.629 121.059 120.400 0.050 0.000 2.097 93 K HA -0.026 4.376 4.320 0.138 0.000 0.206 93 K C 2.203 178.813 176.600 0.017 0.000 1.049 93 K CA 1.063 57.365 56.287 0.025 0.000 0.933 93 K CB -0.250 32.250 32.500 -0.000 0.000 0.717 93 K HN 0.307 nan 8.250 nan 0.000 0.442 94 L N -0.211 120.998 121.223 -0.024 0.000 2.056 94 L HA -0.126 4.297 4.340 0.138 0.000 0.207 94 L C 2.244 179.026 176.870 -0.147 0.000 1.078 94 L CA 0.973 55.743 54.840 -0.117 0.000 0.749 94 L CB -0.439 41.490 42.059 -0.215 0.000 0.901 94 L HN 0.121 nan 8.230 nan 0.000 0.433 95 F N 0.617 120.497 119.950 -0.116 0.000 2.126 95 F HA -0.221 4.388 4.527 0.138 0.000 0.299 95 F C 2.713 178.461 175.800 -0.086 0.000 1.096 95 F CA 1.344 59.259 58.000 -0.142 0.000 1.255 95 F CB -0.197 38.768 39.000 -0.058 0.000 0.997 95 F HN 0.066 nan 8.300 nan 0.000 0.479 96 E N -0.126 120.169 120.200 0.159 0.000 2.106 96 E HA -0.204 4.229 4.350 0.138 0.000 0.192 96 E C 2.240 178.872 176.600 0.053 0.000 0.984 96 E CA 0.839 57.313 56.400 0.123 0.000 0.806 96 E CB -0.490 29.250 29.700 0.067 0.000 0.750 96 E HN 0.385 nan 8.360 nan 0.000 0.458 97 R N 0.769 121.263 120.500 -0.009 0.000 2.073 97 R HA -0.081 4.342 4.340 0.138 0.000 0.234 97 R C 2.463 178.872 176.300 0.182 0.000 1.134 97 R CA 1.119 57.211 56.100 -0.013 0.000 0.952 97 R CB -0.292 29.948 30.300 -0.101 0.000 0.850 97 R HN 0.093 nan 8.270 nan 0.000 0.433 98 I N -0.346 120.304 120.570 0.133 0.000 2.127 98 I HA -0.311 3.941 4.170 0.138 0.000 0.241 98 I C 2.092 178.276 176.117 0.111 0.000 1.075 98 I CA 1.416 62.821 61.300 0.174 0.000 1.334 98 I CB -0.407 37.525 38.000 -0.114 0.000 1.040 98 I HN 0.254 nan 8.210 nan 0.000 0.405 99 Y N 1.590 121.838 120.300 -0.086 0.000 2.352 99 Y HA -0.240 4.392 4.550 0.137 0.000 0.292 99 Y C 2.794 178.697 175.900 0.005 0.000 1.136 99 Y CA 1.300 59.340 58.100 -0.100 0.000 1.227 99 Y CB -0.255 38.140 38.460 -0.108 0.000 0.991 99 Y HN 0.256 nan 8.280 nan 0.000 0.545 100 S N -1.134 114.616 115.700 0.084 0.000 2.515 100 S HA -0.048 4.505 4.470 0.138 0.000 0.231 100 S C 0.953 175.584 174.600 0.052 0.000 0.987 100 S CA 0.393 58.638 58.200 0.076 0.000 0.936 100 S CB -1.245 62.024 63.200 0.115 0.000 0.766 100 S HN 0.443 nan 8.310 nan 0.000 0.528 101 T N -1.037 113.524 114.554 0.011 0.000 2.907 101 T HA 0.425 4.858 4.350 0.138 0.000 0.284 101 T C 0.207 174.793 174.700 -0.191 0.000 1.004 101 T CA -0.671 61.416 62.100 -0.022 0.000 1.063 101 T CB 1.323 70.135 68.868 -0.093 0.000 0.992 101 T HN -0.112 nan 8.240 nan 0.000 0.483 102 D N 0.555 120.870 120.400 -0.142 0.000 2.123 102 D HA -0.083 4.639 4.640 0.138 0.000 0.196 102 D C 1.877 177.908 176.300 -0.447 0.000 0.992 102 D CA 0.791 54.660 54.000 -0.219 0.000 0.833 102 D CB -0.189 40.588 40.800 -0.038 0.000 0.954 102 D HN 0.445 nan 8.370 nan 0.000 0.455 103 L N 0.741 121.402 121.223 -0.935 0.000 2.046 103 L HA 0.002 4.425 4.340 0.138 0.000 0.208 103 L C 2.199 178.697 176.870 -0.618 0.000 1.077 103 L CA 2.027 56.248 54.840 -1.031 0.000 0.747 103 L CB -0.889 40.017 42.059 -1.921 0.000 0.896 103 L HN 0.053 nan 8.230 nan 0.000 0.432 104 G N -0.963 107.603 108.800 -0.389 0.000 2.408 104 G HA2 -0.294 3.749 3.960 0.138 0.000 0.217 104 G HA3 -0.294 3.749 3.960 0.138 0.000 0.217 104 G C 1.790 176.584 174.900 -0.177 0.000 1.150 104 G CA 0.716 45.776 45.100 -0.067 0.000 0.776 104 G HN 0.421 nan 8.290 nan 0.000 0.542 105 R N -0.255 120.082 120.500 -0.271 0.000 2.081 105 R HA -0.016 4.406 4.340 0.138 0.000 0.235 105 R C 2.571 178.788 176.300 -0.139 0.000 1.131 105 R CA 1.549 57.476 56.100 -0.288 0.000 0.960 105 R CB -0.316 29.678 30.300 -0.511 0.000 0.856 105 R HN 0.378 nan 8.270 nan 0.000 0.436 106 M N 0.419 119.909 119.600 -0.184 0.000 2.065 106 M HA -0.203 4.360 4.480 0.138 0.000 0.259 106 M C 2.295 178.455 176.300 -0.233 0.000 1.069 106 M CA 1.470 56.707 55.300 -0.105 0.000 1.110 106 M CB -0.423 32.173 32.600 -0.007 0.000 1.328 106 M HN 0.232 nan 8.290 nan 0.000 0.405 107 L N 0.555 121.420 121.223 -0.597 0.000 2.017 107 L HA -0.147 4.276 4.340 0.138 0.000 0.208 107 L C 2.078 178.748 176.870 -0.332 0.000 1.073 107 L CA 1.860 56.164 54.840 -0.893 0.000 0.745 107 L CB -0.616 40.971 42.059 -0.787 0.000 0.894 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 L N -1.130 119.969 121.223 -0.206 0.000 2.093 108 L HA -0.180 4.242 4.340 0.138 0.000 0.208 108 L C 2.328 179.234 176.870 0.061 0.000 1.085 108 L CA 1.553 56.329 54.840 -0.106 0.000 0.755 108 L CB -0.907 40.973 42.059 -0.298 0.000 0.904 108 L HN 0.301 nan 8.230 nan 0.000 0.435 109 T N -1.096 113.514 114.554 0.093 0.000 2.708 109 T HA -0.166 4.267 4.350 0.138 0.000 0.266 109 T C 2.146 176.933 174.700 0.146 0.000 1.037 109 T CA 1.678 63.869 62.100 0.152 0.000 1.146 109 T CB -0.118 68.833 68.868 0.140 0.000 0.865 109 T HN 0.261 nan 8.240 nan 0.000 0.435 110 S N 1.052 116.826 115.700 0.123 0.000 2.370 110 S HA -0.020 4.533 4.470 0.138 0.000 0.226 110 S C 2.036 176.812 174.600 0.294 0.000 1.033 110 S CA 0.902 59.225 58.200 0.205 0.000 1.011 110 S CB -0.434 62.884 63.200 0.197 0.000 0.852 110 S HN 0.399 nan 8.310 nan 0.000 0.457 111 I N 0.976 121.658 120.570 0.188 0.000 2.179 111 I HA -0.148 4.105 4.170 0.138 0.000 0.242 111 I C 2.141 178.363 176.117 0.176 0.000 1.088 111 I CA 0.974 62.390 61.300 0.194 0.000 1.357 111 I CB -0.379 37.688 38.000 0.113 0.000 1.051 111 I HN 0.149 nan 8.210 nan 0.000 0.409 112 V N 0.695 120.714 119.914 0.174 0.000 2.407 112 V HA -0.240 3.963 4.120 0.138 0.000 0.248 112 V C 2.352 178.521 176.094 0.125 0.000 1.055 112 V CA 1.722 64.124 62.300 0.169 0.000 1.049 112 V CB -0.775 31.178 31.823 0.216 0.000 0.662 112 V HN 0.377 nan 8.190 nan 0.000 0.455 113 R N 0.397 120.974 120.500 0.129 0.000 2.280 113 R HA 0.033 4.456 4.340 0.138 0.000 0.207 113 R C 1.710 178.005 176.300 -0.008 0.000 1.043 113 R CA 0.753 56.898 56.100 0.075 0.000 1.006 113 R CB -0.296 30.075 30.300 0.117 0.000 0.885 113 R HN 0.524 nan 8.270 nan 0.000 0.467 114 G N 1.663 110.451 108.800 -0.020 0.000 3.574 114 G HA2 0.110 4.153 3.960 0.138 0.000 0.262 114 G HA3 0.110 4.153 3.960 0.138 0.000 0.262 114 G C 0.238 175.021 174.900 -0.195 0.000 1.231 114 G CA -0.455 44.425 45.100 -0.367 0.000 1.608 114 G HN 0.035 nan 8.290 nan 0.000 0.628 115 I N 1.096 121.625 120.570 -0.069 0.000 2.821 115 I HA 0.028 4.280 4.170 0.138 0.000 0.294 115 I C -1.916 174.336 176.117 0.225 0.000 1.210 115 I CA -2.201 59.154 61.300 0.091 0.000 1.430 115 I CB 0.268 38.298 38.000 0.050 0.000 1.356 115 I HN 0.062 nan 8.210 nan 0.000 0.563 116 P HA -0.028 nan 4.420 nan 0.000 0.265 116 P C -0.201 177.339 177.300 0.401 0.000 1.193 116 P CA -0.072 63.197 63.100 0.282 0.000 0.765 116 P CB 0.282 32.129 31.700 0.245 0.000 0.823 117 F N 3.433 123.411 119.950 0.046 0.000 2.563 117 F HA 0.127 4.738 4.527 0.140 0.000 0.363 117 F C -0.072 175.673 175.800 -0.091 0.000 1.123 117 F CA -0.270 57.493 58.000 -0.395 0.000 1.307 117 F CB 0.210 38.769 39.000 -0.735 0.000 1.115 117 F HN 0.339 nan 8.300 nan 0.000 0.592 118 W N 5.851 126.405 121.300 -1.243 0.000 1.564 118 W HA 0.335 5.076 4.660 0.136 0.000 0.480 118 W C 0.921 176.781 176.519 -1.097 0.000 0.699 118 W CA -0.696 56.161 57.345 -0.813 0.000 1.985 118 W CB 0.187 29.396 29.460 -0.420 0.000 1.738 118 W HN 0.674 nan 8.180 nan 0.000 0.218 119 G N 0.066 108.547 108.800 -0.531 0.000 3.805 119 G HA2 0.224 4.267 3.960 0.138 0.000 0.290 119 G HA3 0.224 4.267 3.960 0.138 0.000 0.290 119 G C 1.218 176.111 174.900 -0.011 0.000 1.077 119 G CA 0.087 45.062 45.100 -0.207 0.000 0.852 119 G HN 0.490 nan 8.290 nan 0.000 0.531 120 G N -0.015 108.735 108.800 -0.084 0.000 2.880 120 G HA2 0.185 4.228 3.960 0.138 0.000 0.209 120 G HA3 0.185 4.228 3.960 0.138 0.000 0.209 120 G C 0.780 175.692 174.900 0.020 0.000 1.157 120 G CA 0.366 45.458 45.100 -0.013 0.000 0.779 120 G HN 0.442 nan 8.290 nan 0.000 0.539 121 S N 0.067 115.773 115.700 0.010 0.000 2.565 121 S HA 0.355 4.908 4.470 0.138 0.000 0.274 121 S C 1.591 176.227 174.600 0.059 0.000 1.309 121 S CA 0.294 58.513 58.200 0.031 0.000 1.043 121 S CB 1.091 64.311 63.200 0.032 0.000 0.939 121 S HN 0.288 nan 8.310 nan 0.000 0.504 122 T N 2.089 116.677 114.554 0.056 0.000 3.069 122 T HA 0.379 4.811 4.350 0.138 0.000 0.252 122 T C 0.346 175.075 174.700 0.049 0.000 1.053 122 T CA -0.060 62.076 62.100 0.060 0.000 0.964 122 T CB -0.468 68.433 68.868 0.055 0.000 1.005 122 T HN 0.511 nan 8.240 nan 0.000 0.532 123 I N 2.346 122.943 120.570 0.045 0.000 2.355 123 I HA 0.303 4.556 4.170 0.138 0.000 0.288 123 I C 0.248 176.394 176.117 0.048 0.000 0.999 123 I CA -0.855 60.470 61.300 0.041 0.000 1.163 123 I CB 1.710 39.732 38.000 0.035 0.000 1.316 123 I HN -0.082 nan 8.210 nan 0.000 0.454 124 D N 2.653 123.082 120.400 0.048 0.000 2.182 124 D HA -0.152 4.571 4.640 0.138 0.000 0.201 124 D C 1.977 178.311 176.300 0.056 0.000 0.986 124 D CA 1.698 55.730 54.000 0.055 0.000 0.847 124 D CB 0.052 40.880 40.800 0.047 0.000 0.942 124 D HN 0.622 nan 8.370 nan 0.000 0.467 125 T N -1.962 112.621 114.554 0.048 0.000 3.129 125 T HA 0.008 4.441 4.350 0.138 0.000 0.251 125 T C 0.601 175.334 174.700 0.056 0.000 1.117 125 T CA -0.211 61.919 62.100 0.049 0.000 1.034 125 T CB 0.167 69.059 68.868 0.039 0.000 0.968 125 T HN 0.213 nan 8.240 nan 0.000 0.526 126 E N 0.515 120.750 120.200 0.059 0.000 2.248 126 E HA 0.516 4.949 4.350 0.138 0.000 0.267 126 E C -1.716 174.930 176.600 0.077 0.000 0.877 126 E CA -1.131 55.309 56.400 0.067 0.000 0.759 126 E CB 1.749 31.482 29.700 0.056 0.000 1.182 126 E HN 0.161 nan 8.360 nan 0.000 0.418 127 L N 3.771 125.060 121.223 0.110 0.000 2.296 127 L HA 0.521 4.944 4.340 0.138 0.000 0.286 127 L C -0.935 176.074 176.870 0.232 0.000 1.023 127 L CA -0.114 54.810 54.840 0.140 0.000 0.812 127 L CB 1.110 43.265 42.059 0.160 0.000 1.223 127 L HN 0.638 nan 8.230 nan 0.000 0.421 128 K N 3.653 124.126 120.400 0.121 0.000 2.498 128 K HA 0.455 4.857 4.320 0.138 0.000 0.254 128 K C -1.414 174.913 176.600 -0.455 0.000 0.933 128 K CA -0.766 55.468 56.287 -0.089 0.000 0.806 128 K CB 2.304 34.749 32.500 -0.091 0.000 1.301 128 K HN 0.431 nan 8.250 nan 0.000 0.432 129 V N 4.723 123.945 119.914 -1.153 0.000 3.139 129 V HA 0.168 4.371 4.120 0.138 0.000 0.307 129 V C -0.048 175.726 176.094 -0.533 0.000 1.095 129 V CA 0.165 61.667 62.300 -1.329 0.000 1.160 129 V CB 0.512 31.484 31.823 -1.419 0.000 1.003 129 V HN 0.625 nan 8.190 nan 0.000 0.489 130 I N 4.318 124.689 120.570 -0.332 0.000 2.321 130 I HA 0.235 4.487 4.170 0.138 0.000 0.291 130 I C 0.973 177.040 176.117 -0.084 0.000 0.998 130 I CA -0.166 61.070 61.300 -0.107 0.000 1.227 130 I CB 1.418 39.435 38.000 0.029 0.000 1.368 130 I HN 0.748 nan 8.210 nan 0.000 0.466 131 D N 2.819 123.176 120.400 -0.072 0.000 2.218 131 D HA -0.181 4.541 4.640 0.138 0.000 0.204 131 D C 1.862 178.134 176.300 -0.046 0.000 0.976 131 D CA 1.602 55.554 54.000 -0.080 0.000 0.853 131 D CB 0.416 41.160 40.800 -0.093 0.000 0.939 131 D HN 0.657 nan 8.370 nan 0.000 0.481 132 T N -2.737 111.814 114.554 -0.005 0.000 3.160 132 T HA 0.012 4.445 4.350 0.138 0.000 0.257 132 T C 0.944 175.751 174.700 0.179 0.000 1.147 132 T CA 0.038 62.155 62.100 0.027 0.000 1.064 132 T CB -0.195 68.699 68.868 0.043 0.000 0.949 132 T HN 0.003 nan 8.240 nan 0.000 0.526 133 N N 0.668 119.447 118.700 0.133 0.000 2.295 133 N HA 0.247 5.069 4.740 0.138 0.000 0.221 133 N C -0.474 175.105 175.510 0.114 0.000 1.129 133 N CA -0.150 52.997 53.050 0.162 0.000 0.836 133 N CB -0.027 38.550 38.487 0.151 0.000 1.040 133 N HN 0.454 nan 8.380 nan 0.000 0.494 134 C N 0.258 119.603 119.300 0.075 0.000 3.044 134 C HA 0.699 5.242 4.460 0.138 0.000 0.315 134 C C 0.263 175.254 174.990 0.002 0.000 1.320 134 C CA -1.168 57.866 59.018 0.026 0.000 1.582 134 C CB 1.469 29.200 27.740 -0.014 0.000 2.039 134 C HN 0.299 nan 8.230 nan 0.000 0.466 135 I N -0.095 120.433 120.570 -0.071 0.000 2.957 135 I HA 0.621 4.873 4.170 0.138 0.000 0.310 135 I C -1.009 175.038 176.117 -0.116 0.000 1.063 135 I CA -0.469 60.755 61.300 -0.127 0.000 1.033 135 I CB 1.479 39.308 38.000 -0.285 0.000 1.230 135 I HN 0.440 nan 8.210 nan 0.000 0.447 136 N N 2.953 121.594 118.700 -0.098 0.000 2.424 136 N HA 0.472 5.295 4.740 0.138 0.000 0.271 136 N C -1.006 174.586 175.510 0.136 0.000 0.985 136 N CA -0.334 52.721 53.050 0.007 0.000 0.921 136 N CB 2.322 40.734 38.487 -0.124 0.000 1.149 136 N HN 0.413 nan 8.380 nan 0.000 0.492 137 V N 3.491 123.480 119.914 0.126 0.000 2.459 137 V HA 0.425 4.627 4.120 0.138 0.000 0.295 137 V C 0.701 176.773 176.094 -0.037 0.000 1.029 137 V CA -0.829 61.481 62.300 0.018 0.000 0.874 137 V CB 1.584 33.389 31.823 -0.029 0.000 0.985 137 V HN 0.488 nan 8.190 nan 0.000 0.438 138 I N 4.788 125.250 120.570 -0.180 0.000 2.452 138 I HA 0.176 4.429 4.170 0.138 0.000 0.287 138 I C 0.693 176.706 176.117 -0.172 0.000 1.079 138 I CA 0.096 61.169 61.300 -0.378 0.000 1.387 138 I CB 0.570 38.340 38.000 -0.383 0.000 1.404 138 I HN 0.693 nan 8.210 nan 0.000 0.522 139 Q N 7.585 127.288 119.800 -0.161 0.000 2.316 139 Q HA 0.204 4.626 4.340 0.138 0.000 0.215 139 Q C -1.544 174.409 176.000 -0.079 0.000 1.020 139 Q CA -1.517 54.237 55.803 -0.082 0.000 0.970 139 Q CB 0.372 29.074 28.738 -0.060 0.000 1.187 139 Q HN 0.371 nan 8.270 nan 0.000 0.546 140 P HA -0.182 nan 4.420 nan 0.000 0.219 140 P C 0.273 177.543 177.300 -0.051 0.000 1.146 140 P CA 1.377 64.451 63.100 -0.044 0.000 0.808 140 P CB 0.081 31.763 31.700 -0.029 0.000 0.779 141 D N -1.930 118.437 120.400 -0.054 0.000 2.340 141 D HA 0.068 4.791 4.640 0.138 0.000 0.220 141 D C 1.428 177.685 176.300 -0.072 0.000 1.039 141 D CA 0.615 54.584 54.000 -0.051 0.000 0.866 141 D CB -0.840 39.938 40.800 -0.038 0.000 0.913 141 D HN 0.220 nan 8.370 nan 0.000 0.523 142 G N 0.092 108.827 108.800 -0.108 0.000 2.199 142 G HA2 -0.282 3.761 3.960 0.138 0.000 0.254 142 G HA3 -0.282 3.761 3.960 0.138 0.000 0.254 142 G C 0.407 175.182 174.900 -0.208 0.000 0.982 142 G CA 0.472 45.480 45.100 -0.152 0.000 0.632 142 G HN 0.852 nan 8.290 nan 0.000 0.529 143 S N -0.495 115.111 115.700 -0.156 0.000 2.672 143 S HA 0.752 5.305 4.470 0.138 0.000 0.276 143 S C -0.107 174.377 174.600 -0.194 0.000 1.207 143 S CA -0.773 57.356 58.200 -0.118 0.000 1.002 143 S CB 1.481 64.666 63.200 -0.025 0.000 0.998 143 S HN 0.377 nan 8.310 nan 0.000 0.542 144 Y N 1.030 121.315 120.300 -0.026 0.000 2.320 144 Y HA 0.513 5.146 4.550 0.138 0.000 0.324 144 Y C 0.977 176.861 175.900 -0.027 0.000 1.190 144 Y CA -0.615 57.465 58.100 -0.032 0.000 1.215 144 Y CB 1.254 39.688 38.460 -0.043 0.000 1.221 144 Y HN 0.765 nan 8.280 nan 0.000 0.486 145 R N 0.160 120.738 120.500 0.130 0.000 2.854 145 R HA 0.736 5.158 4.340 0.138 0.000 0.271 145 R C -1.094 175.247 176.300 0.068 0.000 0.996 145 R CA -1.059 55.088 56.100 0.078 0.000 0.961 145 R CB 1.767 32.095 30.300 0.047 0.000 1.182 145 R HN 0.526 nan 8.270 nan 0.000 0.479 146 S N 0.380 116.102 115.700 0.037 0.000 2.457 146 S HA 0.134 4.686 4.470 0.138 0.000 0.289 146 S C -0.767 173.849 174.600 0.027 0.000 1.163 146 S CA -0.622 57.585 58.200 0.012 0.000 1.078 146 S CB 0.700 63.894 63.200 -0.011 0.000 0.987 146 S HN 0.632 nan 8.310 nan 0.000 0.482 147 E N 3.794 124.003 120.200 0.016 0.000 2.199 147 E HA 0.272 4.705 4.350 0.138 0.000 0.265 147 E C -0.794 175.842 176.600 0.061 0.000 0.882 147 E CA -0.578 55.857 56.400 0.057 0.000 0.759 147 E CB 0.977 30.725 29.700 0.080 0.000 1.148 147 E HN 0.674 nan 8.360 nan 0.000 0.412 148 E N 3.781 124.049 120.200 0.113 0.000 2.373 148 E HA 0.301 4.734 4.350 0.138 0.000 0.267 148 E C -0.282 176.413 176.600 0.159 0.000 1.032 148 E CA -0.001 56.482 56.400 0.139 0.000 0.889 148 E CB 0.843 30.668 29.700 0.207 0.000 0.984 148 E HN 0.413 nan 8.360 nan 0.000 0.425 149 L N -0.155 121.157 121.223 0.148 0.000 2.568 149 L HA 0.525 4.948 4.340 0.138 0.000 0.257 149 L C -0.475 176.482 176.870 0.145 0.000 1.024 149 L CA -1.041 53.904 54.840 0.175 0.000 0.854 149 L CB 1.658 43.831 42.059 0.191 0.000 1.460 149 L HN 0.190 nan 8.230 nan 0.000 0.409 150 N N 0.316 119.103 118.700 0.145 0.000 2.463 150 N HA 0.355 5.178 4.740 0.138 0.000 0.183 150 N C -0.588 174.973 175.510 0.086 0.000 1.064 150 N CA 0.503 53.626 53.050 0.122 0.000 0.879 150 N CB 0.704 39.267 38.487 0.126 0.000 1.148 150 N HN 0.530 nan 8.380 nan 0.000 0.451 151 L N 0.335 121.606 121.223 0.080 0.000 2.482 151 L HA 0.563 4.985 4.340 0.138 0.000 0.263 151 L C -1.726 175.156 176.870 0.020 0.000 0.957 151 L CA -0.748 54.119 54.840 0.045 0.000 0.836 151 L CB 2.185 44.318 42.059 0.123 0.000 1.324 151 L HN -0.271 nan 8.230 nan 0.000 0.406 152 V N 5.519 125.367 119.914 -0.109 0.000 2.588 152 V HA 0.557 4.760 4.120 0.138 0.000 0.304 152 V C -0.473 175.681 176.094 0.101 0.000 1.042 152 V CA -0.599 61.670 62.300 -0.051 0.000 0.877 152 V CB 1.915 33.514 31.823 -0.374 0.000 0.996 152 V HN 0.504 nan 8.190 nan 0.000 0.425 153 I N 5.760 126.469 120.570 0.231 0.000 2.331 153 I HA 0.532 4.785 4.170 0.138 0.000 0.292 153 I C -0.135 176.207 176.117 0.376 0.000 0.998 153 I CA -0.138 61.348 61.300 0.310 0.000 1.267 153 I CB 1.268 39.485 38.000 0.361 0.000 1.386 153 I HN 0.548 nan 8.210 nan 0.000 0.476 154 I N 3.379 124.179 120.570 0.383 0.000 2.934 154 I HA 0.676 4.929 4.170 0.138 0.000 0.306 154 I C 0.537 176.853 176.117 0.331 0.000 1.110 154 I CA -0.554 60.951 61.300 0.341 0.000 1.019 154 I CB 2.331 40.540 38.000 0.348 0.000 1.227 154 I HN 0.629 nan 8.210 nan 0.000 0.434 155 G N 4.411 113.296 108.800 0.141 0.000 2.636 155 G HA2 0.366 4.409 3.960 0.138 0.000 0.246 155 G HA3 0.366 4.409 3.960 0.138 0.000 0.246 155 G C -2.674 172.350 174.900 0.207 0.000 1.216 155 G CA -0.835 44.344 45.100 0.132 0.000 0.854 155 G HN 0.424 nan 8.290 nan 0.000 0.572 156 P HA 0.118 nan 4.420 nan 0.000 0.272 156 P C 0.388 177.776 177.300 0.146 0.000 1.240 156 P CA -0.272 62.968 63.100 0.233 0.000 0.791 156 P CB 1.414 33.278 31.700 0.273 0.000 0.978 157 S N 0.260 116.024 115.700 0.107 0.000 2.298 157 S HA 0.326 4.879 4.470 0.138 0.000 0.245 157 S C 1.876 176.505 174.600 0.048 0.000 1.230 157 S CA 0.365 58.598 58.200 0.055 0.000 1.009 157 S CB -0.600 62.626 63.200 0.044 0.000 1.019 157 S HN 0.455 nan 8.310 nan 0.000 0.459 158 A N 0.635 123.490 122.820 0.057 0.000 1.883 158 A HA -0.044 4.358 4.320 0.138 0.000 0.217 158 A C 0.976 178.541 177.584 -0.032 0.000 1.186 158 A CA 1.801 53.905 52.037 0.113 0.000 0.624 158 A CB -0.871 18.257 19.000 0.214 0.000 0.822 158 A HN 0.737 nan 8.150 nan 0.000 0.444 159 D N -0.356 119.951 120.400 -0.155 0.000 2.352 159 D HA 0.307 5.030 4.640 0.138 0.000 0.245 159 D C 0.930 177.057 176.300 -0.289 0.000 1.224 159 D CA -0.238 53.446 54.000 -0.526 0.000 0.879 159 D CB 0.103 40.693 40.800 -0.351 0.000 1.057 159 D HN 0.329 nan 8.370 nan 0.000 0.491 160 I N 3.664 124.030 120.570 -0.340 0.000 2.335 160 I HA -0.238 4.015 4.170 0.138 0.000 0.251 160 I C 1.855 177.848 176.117 -0.207 0.000 1.129 160 I CA 0.943 62.108 61.300 -0.224 0.000 1.402 160 I CB -0.117 37.635 38.000 -0.414 0.000 1.069 160 I HN 0.584 nan 8.210 nan 0.000 0.424 161 I N -2.017 118.354 120.570 -0.331 0.000 3.891 161 I HA 0.141 4.394 4.170 0.138 0.000 0.331 161 I C 0.918 176.658 176.117 -0.628 0.000 1.406 161 I CA -0.156 60.788 61.300 -0.594 0.000 1.139 161 I CB -0.156 37.688 38.000 -0.259 0.000 1.056 161 I HN 0.095 nan 8.210 nan 0.000 0.399 162 Q N 2.423 122.054 119.800 -0.281 0.000 2.553 162 Q HA 0.277 4.700 4.340 0.138 0.000 0.221 162 Q C -1.250 174.825 176.000 0.124 0.000 1.219 162 Q CA -0.654 55.085 55.803 -0.106 0.000 0.955 162 Q CB 0.351 29.072 28.738 -0.029 0.000 1.399 162 Q HN 0.271 nan 8.270 nan 0.000 0.551 163 F N 2.986 122.975 119.950 0.064 0.000 2.384 163 F HA 0.398 5.006 4.527 0.136 0.000 0.338 163 F C 0.521 176.413 175.800 0.153 0.000 1.103 163 F CA -0.965 57.115 58.000 0.134 0.000 1.157 163 F CB 0.869 39.972 39.000 0.172 0.000 1.167 163 F HN 0.509 nan 8.300 nan 0.000 0.529 164 E N 0.395 120.809 120.200 0.358 0.000 2.392 164 E HA 0.375 4.808 4.350 0.138 0.000 0.281 164 E C -2.041 174.677 176.600 0.197 0.000 1.088 164 E CA -0.911 55.630 56.400 0.236 0.000 0.850 164 E CB 0.978 30.775 29.700 0.161 0.000 1.267 164 E HN 0.432 nan 8.360 nan 0.000 0.438 165 C N 1.695 121.078 119.300 0.139 0.000 2.463 165 C HA 0.620 5.163 4.460 0.138 0.000 0.380 165 C C -0.208 174.835 174.990 0.088 0.000 1.264 165 C CA -0.489 58.603 59.018 0.123 0.000 2.161 165 C CB -0.088 27.718 27.740 0.109 0.000 2.515 165 C HN 0.430 nan 8.230 nan 0.000 0.565 166 K N 1.840 122.301 120.400 0.102 0.000 2.426 166 K HA 0.738 5.141 4.320 0.138 0.000 0.251 166 K C -0.702 175.903 176.600 0.008 0.000 0.941 166 K CA -0.125 56.173 56.287 0.019 0.000 0.808 166 K CB 2.227 34.709 32.500 -0.031 0.000 1.265 166 K HN 0.920 nan 8.250 nan 0.000 0.432 167 S N 0.255 115.899 115.700 -0.094 0.000 2.596 167 S HA 0.659 5.212 4.470 0.138 0.000 0.270 167 S C -1.013 173.451 174.600 -0.226 0.000 1.155 167 S CA -0.909 57.229 58.200 -0.104 0.000 0.827 167 S CB 0.613 63.880 63.200 0.111 0.000 1.130 167 S HN 0.245 nan 8.310 nan 0.000 0.467 168 F N 1.347 121.372 119.950 0.124 0.000 2.384 168 F HA 0.678 5.288 4.527 0.139 0.000 0.338 168 F C 1.346 177.214 175.800 0.112 0.000 1.103 168 F CA 0.295 58.344 58.000 0.081 0.000 1.157 168 F CB 0.999 40.033 39.000 0.057 0.000 1.167 168 F HN 0.984 nan 8.300 nan 0.000 0.529 169 G N 0.336 109.308 108.800 0.287 0.000 2.537 169 G HA2 0.370 4.413 3.960 0.138 0.000 0.297 169 G HA3 0.370 4.413 3.960 0.138 0.000 0.297 169 G C -1.752 173.295 174.900 0.245 0.000 1.310 169 G CA -0.266 44.971 45.100 0.227 0.000 1.027 169 G HN 0.690 nan 8.290 nan 0.000 0.505 170 H N -2.003 117.129 119.070 0.104 0.000 2.731 170 H HA 0.355 4.993 4.556 0.137 0.000 0.368 170 H C 1.084 176.446 175.328 0.057 0.000 1.168 170 H CA -0.444 55.652 56.048 0.079 0.000 1.181 170 H CB 2.293 32.103 29.762 0.080 0.000 1.743 170 H HN 0.545 nan 8.280 nan 0.000 0.547 171 E N 1.595 121.585 120.200 -0.350 0.000 2.085 171 E HA -0.147 4.286 4.350 0.138 0.000 0.194 171 E C 1.038 177.659 176.600 0.035 0.000 0.994 171 E CA 1.702 58.015 56.400 -0.146 0.000 0.801 171 E CB 0.270 29.837 29.700 -0.221 0.000 0.743 171 E HN 0.329 nan 8.360 nan 0.000 0.453 172 V N -0.179 119.858 119.914 0.205 0.000 3.539 172 V HA 0.221 4.423 4.120 0.138 0.000 0.262 172 V C 0.094 176.285 176.094 0.162 0.000 1.381 172 V CA -0.135 62.267 62.300 0.171 0.000 1.060 172 V CB 0.455 32.356 31.823 0.131 0.000 0.842 172 V HN 0.024 nan 8.190 nan 0.000 0.445 173 L N 1.932 123.302 121.223 0.246 0.000 2.326 173 L HA 0.403 4.825 4.340 0.138 0.000 0.278 173 L C -0.147 176.749 176.870 0.044 0.000 1.092 173 L CA 0.063 54.900 54.840 -0.005 0.000 0.810 173 L CB 0.675 42.563 42.059 -0.285 0.000 1.153 173 L HN 0.241 nan 8.230 nan 0.000 0.439 174 N N 3.388 122.086 118.700 -0.004 0.000 2.918 174 N HA 0.221 5.044 4.740 0.138 0.000 0.247 174 N C 0.912 176.457 175.510 0.058 0.000 1.117 174 N CA -0.269 52.818 53.050 0.061 0.000 1.005 174 N CB 0.679 39.219 38.487 0.089 0.000 1.297 174 N HN 0.566 nan 8.380 nan 0.000 0.513 175 L N 0.142 121.416 121.223 0.086 0.000 2.191 175 L HA -0.146 4.277 4.340 0.138 0.000 0.212 175 L C 2.339 179.323 176.870 0.190 0.000 1.103 175 L CA 1.092 56.007 54.840 0.125 0.000 0.769 175 L CB -0.557 41.615 42.059 0.188 0.000 0.908 175 L HN 0.596 nan 8.230 nan 0.000 0.438 176 T N -3.576 111.090 114.554 0.186 0.000 3.129 176 T HA 0.028 4.461 4.350 0.138 0.000 0.251 176 T C 1.460 176.307 174.700 0.246 0.000 1.117 176 T CA 0.138 62.363 62.100 0.209 0.000 1.034 176 T CB 0.035 69.009 68.868 0.176 0.000 0.968 176 T HN 0.358 nan 8.240 nan 0.000 0.526 177 R N 0.816 121.481 120.500 0.275 0.000 2.549 177 R HA 0.233 4.656 4.340 0.138 0.000 0.399 177 R C 0.477 177.047 176.300 0.449 0.000 0.964 177 R CA 0.047 56.408 56.100 0.436 0.000 1.173 177 R CB 0.234 30.780 30.300 0.410 0.000 1.535 177 R HN 0.379 nan 8.270 nan 0.000 0.551 178 N N -0.157 118.698 118.700 0.259 0.000 2.235 178 N HA 0.083 4.905 4.740 0.138 0.000 0.231 178 N C 0.930 176.555 175.510 0.193 0.000 1.177 178 N CA 0.447 53.563 53.050 0.110 0.000 0.874 178 N CB 1.082 39.468 38.487 -0.168 0.000 1.097 178 N HN 0.194 nan 8.380 nan 0.000 0.518 179 G N 0.228 109.262 108.800 0.390 0.000 2.234 179 G HA2 -0.403 3.640 3.960 0.138 0.000 0.260 179 G HA3 -0.403 3.640 3.960 0.138 0.000 0.260 179 G C 0.529 175.660 174.900 0.385 0.000 0.987 179 G CA 0.665 46.040 45.100 0.459 0.000 0.625 179 G HN 0.323 nan 8.290 nan 0.000 0.532 180 Y N 0.891 121.255 120.300 0.107 0.000 2.184 180 Y HA 0.358 4.993 4.550 0.142 0.000 0.290 180 Y C 2.273 178.298 175.900 0.207 0.000 1.129 180 Y CA 1.503 59.681 58.100 0.130 0.000 1.144 180 Y CB -0.774 37.779 38.460 0.154 0.000 0.995 180 Y HN 1.417 nan 8.280 nan 0.000 0.513 181 G N -0.260 108.759 108.800 0.366 0.000 2.758 181 G HA2 0.099 4.141 3.960 0.138 0.000 0.686 181 G HA3 0.099 4.141 3.960 0.138 0.000 0.686 181 G C -0.502 174.555 174.900 0.262 0.000 1.389 181 G CA -0.281 44.979 45.100 0.266 0.000 0.845 181 G HN 0.819 nan 8.290 nan 0.000 0.572 182 S N -1.464 114.370 115.700 0.223 0.000 2.570 182 S HA 0.778 5.330 4.470 0.138 0.000 0.270 182 S C -0.279 174.447 174.600 0.209 0.000 1.149 182 S CA 0.050 58.388 58.200 0.229 0.000 0.837 182 S CB 1.654 64.999 63.200 0.241 0.000 1.124 182 S HN 1.615 nan 8.310 nan 0.000 0.465 183 T N 3.255 117.945 114.554 0.228 0.000 2.908 183 T HA 0.197 4.630 4.350 0.138 0.000 0.301 183 T C -0.374 174.443 174.700 0.196 0.000 1.019 183 T CA 0.097 62.309 62.100 0.188 0.000 1.152 183 T CB -0.008 68.989 68.868 0.214 0.000 0.966 183 T HN 0.472 nan 8.240 nan 0.000 0.540 184 Q N 2.289 122.146 119.800 0.095 0.000 2.271 184 Q HA 0.329 4.752 4.340 0.138 0.000 0.258 184 Q C -1.088 174.910 176.000 -0.003 0.000 0.936 184 Q CA -0.381 55.492 55.803 0.117 0.000 0.909 184 Q CB 1.423 30.229 28.738 0.114 0.000 1.253 184 Q HN 0.645 nan 8.270 nan 0.000 0.440 185 Y N 1.888 122.229 120.300 0.069 0.000 2.334 185 Y HA 0.414 5.046 4.550 0.136 0.000 0.336 185 Y C 0.263 176.227 175.900 0.107 0.000 0.960 185 Y CA -0.471 57.684 58.100 0.092 0.000 1.164 185 Y CB 1.033 39.516 38.460 0.039 0.000 1.155 185 Y HN 0.420 nan 8.280 nan 0.000 0.478 186 I N 5.021 125.724 120.570 0.223 0.000 2.307 186 I HA 0.344 4.596 4.170 0.138 0.000 0.289 186 I C -0.011 176.267 176.117 0.268 0.000 1.021 186 I CA -0.674 60.752 61.300 0.210 0.000 1.224 186 I CB 0.717 38.796 38.000 0.133 0.000 1.376 186 I HN 0.451 nan 8.210 nan 0.000 0.470 187 R N 5.988 126.652 120.500 0.274 0.000 2.370 187 R HA 0.424 4.847 4.340 0.138 0.000 0.309 187 R C -1.026 175.453 176.300 0.300 0.000 1.059 187 R CA 0.160 56.437 56.100 0.295 0.000 0.981 187 R CB 0.494 30.959 30.300 0.274 0.000 0.972 187 R HN 0.441 nan 8.270 nan 0.000 0.437 188 F N 0.849 120.813 119.950 0.023 0.000 2.688 188 F HA 0.312 4.921 4.527 0.137 0.000 0.308 188 F C -1.338 174.358 175.800 -0.173 0.000 1.117 188 F CA -0.564 57.167 58.000 -0.447 0.000 0.976 188 F CB 2.056 40.842 39.000 -0.358 0.000 1.291 188 F HN 0.372 nan 8.300 nan 0.000 0.439 189 S N 5.140 119.945 115.700 -1.492 0.000 2.538 189 S HA 0.595 5.147 4.470 0.138 0.000 0.288 189 S C -2.513 171.403 174.600 -1.141 0.000 1.108 189 S CA -1.531 56.280 58.200 -0.648 0.000 0.971 189 S CB 2.144 65.459 63.200 0.192 0.000 1.041 189 S HN 0.503 nan 8.310 nan 0.000 0.483 190 P HA 0.227 nan 4.420 nan 0.000 0.255 190 P C -0.100 177.088 177.300 -0.187 0.000 1.248 190 P CA 0.242 63.151 63.100 -0.319 0.000 0.807 190 P CB 0.165 31.745 31.700 -0.200 0.000 1.150 191 D N -0.775 119.549 120.400 -0.128 0.000 2.349 191 D HA 0.153 4.875 4.640 0.138 0.000 0.214 191 D C 0.113 176.008 176.300 -0.674 0.000 1.063 191 D CA 0.551 54.359 54.000 -0.321 0.000 0.847 191 D CB 0.182 40.818 40.800 -0.273 0.000 0.933 191 D HN 0.203 nan 8.370 nan 0.000 0.513 192 F N -0.654 119.273 119.950 -0.038 0.000 2.613 192 F HA 0.449 5.059 4.527 0.138 0.000 0.310 192 F C 0.303 176.176 175.800 0.122 0.000 1.085 192 F CA -0.804 57.213 58.000 0.028 0.000 0.945 192 F CB 2.405 41.390 39.000 -0.026 0.000 1.298 192 F HN -0.464 nan 8.300 nan 0.000 0.455 193 T N 0.800 115.599 114.554 0.407 0.000 2.821 193 T HA 0.613 5.046 4.350 0.138 0.000 0.306 193 T C -1.554 173.491 174.700 0.574 0.000 1.313 193 T CA -0.481 61.850 62.100 0.385 0.000 1.012 193 T CB 0.799 69.914 68.868 0.411 0.000 1.298 193 T HN 0.217 nan 8.240 nan 0.000 0.502 194 F N 1.115 121.274 119.950 0.348 0.000 2.380 194 F HA 0.683 5.292 4.527 0.136 0.000 0.321 194 F C 1.274 177.331 175.800 0.428 0.000 1.103 194 F CA -1.147 57.056 58.000 0.338 0.000 1.067 194 F CB 0.868 40.052 39.000 0.307 0.000 1.265 194 F HN 0.641 nan 8.300 nan 0.000 0.517 195 G N 0.853 109.993 108.800 0.566 0.000 2.388 195 G HA2 0.579 4.621 3.960 0.138 0.000 0.330 195 G HA3 0.579 4.621 3.960 0.138 0.000 0.330 195 G C -1.618 173.509 174.900 0.379 0.000 1.142 195 G CA -0.405 44.963 45.100 0.448 0.000 0.908 195 G HN 0.481 nan 8.290 nan 0.000 0.473 196 F N -0.678 119.406 119.950 0.224 0.000 2.675 196 F HA 0.802 5.413 4.527 0.140 0.000 0.324 196 F C -0.553 175.358 175.800 0.186 0.000 1.106 196 F CA -1.565 56.547 58.000 0.186 0.000 0.970 196 F CB 1.506 40.611 39.000 0.176 0.000 1.385 196 F HN 0.255 nan 8.300 nan 0.000 0.489 197 E N 1.193 121.553 120.200 0.267 0.000 2.195 197 E HA 0.143 4.575 4.350 0.138 0.000 0.271 197 E C 0.434 177.181 176.600 0.245 0.000 0.923 197 E CA -0.324 56.176 56.400 0.168 0.000 0.790 197 E CB 1.871 31.659 29.700 0.146 0.000 1.155 197 E HN 0.825 nan 8.360 nan 0.000 0.402 198 E N 1.119 121.413 120.200 0.157 0.000 2.274 198 E HA -0.080 4.352 4.350 0.138 0.000 0.194 198 E C 0.573 177.230 176.600 0.096 0.000 0.996 198 E CA 0.308 56.761 56.400 0.088 0.000 0.840 198 E CB 0.167 29.864 29.700 -0.006 0.000 0.772 198 E HN 0.154 nan 8.360 nan 0.000 0.491 199 S N 0.550 116.313 115.700 0.104 0.000 2.489 199 S HA 0.192 4.745 4.470 0.138 0.000 0.277 199 S C 0.870 175.525 174.600 0.092 0.000 1.230 199 S CA -0.725 57.526 58.200 0.084 0.000 1.053 199 S CB 1.062 64.306 63.200 0.073 0.000 0.955 199 S HN 0.225 nan 8.310 nan 0.000 0.488 200 L N 5.294 126.563 121.223 0.077 0.000 2.046 200 L HA 0.000 4.423 4.340 0.138 0.000 0.208 200 L C 2.325 179.241 176.870 0.077 0.000 1.077 200 L CA 1.962 56.847 54.840 0.074 0.000 0.747 200 L CB -0.728 41.363 42.059 0.053 0.000 0.896 200 L HN 0.882 nan 8.230 nan 0.000 0.432 201 E N -1.084 119.158 120.200 0.070 0.000 2.118 201 E HA -0.205 4.228 4.350 0.138 0.000 0.195 201 E C 2.110 178.754 176.600 0.074 0.000 0.992 201 E CA 1.583 58.028 56.400 0.074 0.000 0.804 201 E CB -0.094 29.644 29.700 0.065 0.000 0.741 201 E HN 0.448 nan 8.360 nan 0.000 0.458 202 V N 0.947 120.903 119.914 0.071 0.000 2.346 202 V HA -0.189 4.014 4.120 0.138 0.000 0.244 202 V C 1.933 178.076 176.094 0.082 0.000 1.037 202 V CA 1.822 64.159 62.300 0.062 0.000 1.029 202 V CB -0.375 31.486 31.823 0.063 0.000 0.663 202 V HN 0.173 nan 8.190 nan 0.000 0.454 203 D N 0.695 121.164 120.400 0.115 0.000 2.182 203 D HA -0.157 4.565 4.640 0.138 0.000 0.201 203 D C 2.025 178.420 176.300 0.158 0.000 0.986 203 D CA 1.784 55.874 54.000 0.151 0.000 0.847 203 D CB -0.019 40.887 40.800 0.176 0.000 0.942 203 D HN 0.578 nan 8.370 nan 0.000 0.467 204 T N -2.808 111.833 114.554 0.144 0.000 3.144 204 T HA 0.069 4.502 4.350 0.138 0.000 0.249 204 T C 0.496 175.364 174.700 0.280 0.000 1.089 204 T CA -0.611 61.611 62.100 0.204 0.000 0.989 204 T CB -0.138 68.803 68.868 0.123 0.000 0.992 204 T HN -0.074 nan 8.240 nan 0.000 0.540 205 N N 2.127 120.876 118.700 0.082 0.000 2.392 205 N HA 0.283 5.105 4.740 0.138 0.000 0.283 205 N C -2.190 173.018 175.510 -0.505 0.000 1.003 205 N CA -2.162 50.722 53.050 -0.277 0.000 0.892 205 N CB 2.697 41.079 38.487 -0.176 0.000 1.193 205 N HN -0.032 nan 8.380 nan 0.000 0.487 206 P HA 0.027 nan 4.420 nan 0.000 0.233 206 P C 1.011 178.047 177.300 -0.439 0.000 1.167 206 P CA 0.616 63.027 63.100 -1.149 0.000 0.770 206 P CB 0.573 31.232 31.700 -1.736 0.000 0.837 207 L N -1.715 119.272 121.223 -0.393 0.000 2.554 207 L HA 0.226 4.648 4.340 0.138 0.000 0.225 207 L C 1.074 177.885 176.870 -0.098 0.000 1.104 207 L CA 0.181 54.911 54.840 -0.182 0.000 0.866 207 L CB -0.044 41.923 42.059 -0.153 0.000 1.047 207 L HN -0.099 nan 8.230 nan 0.000 0.468 208 L N -0.365 120.801 121.223 -0.095 0.000 2.362 208 L HA 0.774 5.197 4.340 0.138 0.000 0.271 208 L C -0.037 176.830 176.870 -0.004 0.000 1.002 208 L CA -0.697 54.120 54.840 -0.038 0.000 0.818 208 L CB 1.950 43.992 42.059 -0.029 0.000 1.298 208 L HN 0.063 nan 8.230 nan 0.000 0.420 209 G N 1.266 110.068 108.800 0.002 0.000 2.907 209 G HA2 0.102 4.145 3.960 0.138 0.000 0.686 209 G HA3 0.102 4.145 3.960 0.138 0.000 0.686 209 G C -0.063 174.837 174.900 0.001 0.000 1.115 209 G CA -0.198 44.910 45.100 0.014 0.000 0.760 209 G HN 0.956 nan 8.290 nan 0.000 0.620 210 A N 0.866 123.676 122.820 -0.017 0.000 2.348 210 A HA 0.717 5.119 4.320 0.138 0.000 0.224 210 A C 1.975 179.532 177.584 -0.045 0.000 1.227 210 A CA 1.436 53.445 52.037 -0.047 0.000 0.885 210 A CB -0.181 18.787 19.000 -0.052 0.000 0.933 210 A HN 2.983 nan 8.150 nan 0.000 0.506 211 G N 0.474 109.270 108.800 -0.007 0.000 2.742 211 G HA2 -0.202 3.840 3.960 0.138 0.000 0.257 211 G HA3 -0.202 3.840 3.960 0.138 0.000 0.257 211 G C 0.477 175.361 174.900 -0.026 0.000 1.143 211 G CA 0.469 45.586 45.100 0.029 0.000 1.064 211 G HN 0.516 nan 8.290 nan 0.000 0.529 212 K N -0.809 119.504 120.400 -0.145 0.000 2.097 212 K HA 0.144 4.546 4.320 0.138 0.000 0.205 212 K C 0.533 176.727 176.600 -0.678 0.000 1.050 212 K CA 0.777 56.853 56.287 -0.351 0.000 0.938 212 K CB 0.001 32.314 32.500 -0.312 0.000 0.718 212 K HN 0.351 nan 8.250 nan 0.000 0.442 213 F N 0.256 119.860 119.950 -0.576 0.000 2.450 213 F HA 0.443 5.053 4.527 0.138 0.000 0.332 213 F C 0.016 175.373 175.800 -0.738 0.000 1.093 213 F CA -1.132 56.404 58.000 -0.773 0.000 1.003 213 F CB 1.694 40.085 39.000 -1.015 0.000 1.151 213 F HN -0.073 nan 8.300 nan 0.000 0.474 214 A N 1.771 124.341 122.820 -0.417 0.000 2.292 214 A HA 0.565 4.967 4.320 0.138 0.000 0.319 214 A C -0.203 177.578 177.584 0.329 0.000 1.206 214 A CA -0.582 51.336 52.037 -0.198 0.000 0.835 214 A CB 0.203 18.720 19.000 -0.805 0.000 1.164 214 A HN 0.709 nan 8.150 nan 0.000 0.505 215 T N 2.154 117.036 114.554 0.546 0.000 2.902 215 T HA 0.060 4.493 4.350 0.138 0.000 0.301 215 T C 0.146 175.116 174.700 0.451 0.000 1.012 215 T CA 0.431 62.834 62.100 0.504 0.000 1.151 215 T CB 0.164 69.268 68.868 0.393 0.000 0.946 215 T HN 0.660 nan 8.240 nan 0.000 0.542 216 D N 3.863 124.504 120.400 0.401 0.000 2.358 216 D HA 0.112 4.835 4.640 0.138 0.000 0.258 216 D C -1.520 174.920 176.300 0.233 0.000 1.223 216 D CA -2.247 51.988 54.000 0.391 0.000 0.886 216 D CB 1.453 42.401 40.800 0.247 0.000 1.120 216 D HN 0.138 nan 8.370 nan 0.000 0.482 217 P HA -0.108 nan 4.420 nan 0.000 0.221 217 P C 0.872 178.194 177.300 0.036 0.000 1.145 217 P CA 1.070 64.262 63.100 0.154 0.000 0.795 217 P CB 0.215 31.963 31.700 0.079 0.000 0.775 218 A N -0.682 122.082 122.820 -0.094 0.000 1.933 218 A HA -0.145 4.257 4.320 0.138 0.000 0.218 218 A C 2.256 179.727 177.584 -0.188 0.000 1.175 218 A CA 1.602 53.472 52.037 -0.279 0.000 0.628 218 A CB -1.592 17.029 19.000 -0.632 0.000 0.814 218 A HN 0.051 nan 8.150 nan 0.000 0.444 219 V N -0.278 119.609 119.914 -0.044 0.000 2.358 219 V HA -0.217 3.986 4.120 0.138 0.000 0.246 219 V C 2.727 178.846 176.094 0.042 0.000 1.047 219 V CA 2.443 64.807 62.300 0.108 0.000 1.035 219 V CB -1.315 30.621 31.823 0.188 0.000 0.658 219 V HN 0.599 nan 8.190 nan 0.000 0.452 220 T N 0.590 115.190 114.554 0.076 0.000 2.746 220 T HA -0.182 4.251 4.350 0.138 0.000 0.267 220 T C 1.898 176.600 174.700 0.004 0.000 1.039 220 T CA 1.801 63.980 62.100 0.132 0.000 1.142 220 T CB -0.346 68.696 68.868 0.289 0.000 0.866 220 T HN 0.290 nan 8.240 nan 0.000 0.444 221 L N 1.503 122.572 121.223 -0.256 0.000 2.056 221 L HA 0.137 4.560 4.340 0.138 0.000 0.207 221 L C 2.628 179.195 176.870 -0.505 0.000 1.078 221 L CA 1.797 56.221 54.840 -0.694 0.000 0.749 221 L CB -1.142 40.276 42.059 -1.068 0.000 0.901 221 L HN 0.222 nan 8.230 nan 0.000 0.433 222 A N -1.213 121.320 122.820 -0.478 0.000 1.908 222 A HA -0.344 4.059 4.320 0.138 0.000 0.218 222 A C 2.282 179.613 177.584 -0.421 0.000 1.181 222 A CA 1.977 53.614 52.037 -0.666 0.000 0.627 222 A CB -1.183 17.119 19.000 -1.164 0.000 0.818 222 A HN 0.762 nan 8.150 nan 0.000 0.445 223 H N -0.410 118.485 119.070 -0.291 0.000 2.289 223 H HA -0.155 4.484 4.556 0.137 0.000 0.296 223 H C 1.988 177.207 175.328 -0.181 0.000 1.091 223 H CA 2.018 57.960 56.048 -0.178 0.000 1.274 223 H CB 0.091 29.850 29.762 -0.004 0.000 1.364 223 H HN 0.402 nan 8.280 nan 0.000 0.490 224 E N 0.527 120.795 120.200 0.113 0.000 2.106 224 E HA -0.128 4.305 4.350 0.138 0.000 0.192 224 E C 2.578 179.153 176.600 -0.040 0.000 0.984 224 E CA 0.809 57.293 56.400 0.139 0.000 0.806 224 E CB -0.236 29.537 29.700 0.121 0.000 0.750 224 E HN 0.574 nan 8.360 nan 0.000 0.458 225 L N 0.379 121.483 121.223 -0.198 0.000 2.083 225 L HA -0.149 4.273 4.340 0.138 0.000 0.209 225 L C 2.473 179.208 176.870 -0.225 0.000 1.083 225 L CA 0.776 55.486 54.840 -0.218 0.000 0.752 225 L CB -0.388 41.470 42.059 -0.336 0.000 0.899 225 L HN 0.084 nan 8.230 nan 0.000 0.433 226 I N -1.197 119.184 120.570 -0.315 0.000 2.226 226 I HA -0.297 3.956 4.170 0.138 0.000 0.245 226 I C 2.648 178.386 176.117 -0.632 0.000 1.100 226 I CA 0.998 62.048 61.300 -0.417 0.000 1.374 226 I CB -0.499 37.251 38.000 -0.417 0.000 1.057 226 I HN 0.296 nan 8.210 nan 0.000 0.413 227 H N 0.706 119.536 119.070 -0.400 0.000 2.352 227 H HA -0.117 4.520 4.556 0.134 0.000 0.299 227 H C 2.367 177.610 175.328 -0.140 0.000 1.097 227 H CA 1.652 57.543 56.048 -0.262 0.000 1.311 227 H CB -0.421 29.311 29.762 -0.049 0.000 1.377 227 H HN 0.373 nan 8.280 nan 0.000 0.504 228 A N 0.801 123.646 122.820 0.042 0.000 1.933 228 A HA -0.110 4.293 4.320 0.138 0.000 0.218 228 A C 2.856 180.498 177.584 0.097 0.000 1.175 228 A CA 1.626 53.709 52.037 0.076 0.000 0.628 228 A CB -1.118 17.917 19.000 0.058 0.000 0.814 228 A HN 0.478 nan 8.150 nan 0.000 0.444 229 G N -0.824 107.992 108.800 0.026 0.000 2.421 229 G HA2 -0.248 3.795 3.960 0.138 0.000 0.216 229 G HA3 -0.248 3.795 3.960 0.138 0.000 0.216 229 G C 1.341 176.408 174.900 0.278 0.000 1.171 229 G CA 1.188 46.379 45.100 0.153 0.000 0.775 229 G HN 0.795 nan 8.290 nan 0.000 0.543 230 H N 0.169 119.329 119.070 0.151 0.000 2.319 230 H HA -0.029 4.614 4.556 0.145 0.000 0.299 230 H C 2.983 178.422 175.328 0.185 0.000 1.092 230 H CA 1.189 57.308 56.048 0.118 0.000 1.302 230 H CB 0.055 29.846 29.762 0.048 0.000 1.373 230 H HN 0.247 nan 8.280 nan 0.000 0.497 231 R N 0.420 121.097 120.500 0.294 0.000 2.090 231 R HA -0.035 4.387 4.340 0.138 0.000 0.228 231 R C 2.308 178.753 176.300 0.243 0.000 1.110 231 R CA 0.728 56.973 56.100 0.241 0.000 0.973 231 R CB -0.089 30.326 30.300 0.190 0.000 0.869 231 R HN 0.265 nan 8.270 nan 0.000 0.440 232 L N -0.660 120.706 121.223 0.239 0.000 2.201 232 L HA -0.146 4.277 4.340 0.138 0.000 0.212 232 L C 1.264 178.174 176.870 0.067 0.000 1.105 232 L CA 1.101 56.033 54.840 0.153 0.000 0.775 232 L CB -0.076 42.054 42.059 0.118 0.000 0.913 232 L HN 0.200 nan 8.230 nan 0.000 0.440 233 Y N -0.356 120.079 120.300 0.225 0.000 2.466 233 Y HA 0.231 4.862 4.550 0.135 0.000 0.272 233 Y C 1.696 177.842 175.900 0.410 0.000 1.169 233 Y CA 0.229 58.510 58.100 0.301 0.000 1.285 233 Y CB -0.004 38.649 38.460 0.321 0.000 1.078 233 Y HN 0.190 nan 8.280 nan 0.000 0.523 234 G N 1.889 110.932 108.800 0.405 0.000 2.249 234 G HA2 -0.308 3.735 3.960 0.138 0.000 0.273 234 G HA3 -0.308 3.735 3.960 0.138 0.000 0.273 234 G C 0.596 175.691 174.900 0.325 0.000 1.036 234 G CA 0.823 46.147 45.100 0.373 0.000 0.824 234 G HN 0.684 nan 8.290 nan 0.000 0.504 235 I N -3.270 117.375 120.570 0.125 0.000 3.947 235 I HA 0.756 5.009 4.170 0.138 0.000 0.327 235 I C 1.065 176.891 176.117 -0.485 0.000 1.519 235 I CA -0.146 60.847 61.300 -0.510 0.000 1.122 235 I CB 0.434 38.230 38.000 -0.340 0.000 1.146 235 I HN 0.355 nan 8.210 nan 0.000 0.442 236 A N 2.014 124.803 122.820 -0.053 0.000 2.483 236 A HA 0.476 4.879 4.320 0.138 0.000 0.238 236 A C 0.121 177.728 177.584 0.038 0.000 1.070 236 A CA 0.018 52.069 52.037 0.023 0.000 0.770 236 A CB 0.042 19.126 19.000 0.140 0.000 1.008 236 A HN 0.472 nan 8.150 nan 0.000 0.497 237 I N 2.469 123.021 120.570 -0.029 0.000 2.441 237 I HA 0.035 4.288 4.170 0.138 0.000 0.287 237 I C 0.828 176.957 176.117 0.019 0.000 1.049 237 I CA -0.520 60.741 61.300 -0.065 0.000 1.381 237 I CB 0.517 38.352 38.000 -0.276 0.000 1.409 237 I HN 0.691 nan 8.210 nan 0.000 0.523 238 N N 9.299 128.030 118.700 0.052 0.000 2.294 238 N HA -0.040 4.782 4.740 0.138 0.000 0.263 238 N C -1.445 174.074 175.510 0.015 0.000 1.281 238 N CA -0.933 52.149 53.050 0.052 0.000 0.846 238 N CB 0.989 39.505 38.487 0.048 0.000 1.061 238 N HN 0.370 nan 8.380 nan 0.000 0.478 239 P HA -0.120 nan 4.420 nan 0.000 0.228 239 P C 0.463 177.750 177.300 -0.022 0.000 1.151 239 P CA 0.852 63.955 63.100 0.006 0.000 0.770 239 P CB 0.063 31.775 31.700 0.019 0.000 0.786 240 N N -0.304 118.382 118.700 -0.023 0.000 2.521 240 N HA -0.083 4.740 4.740 0.138 0.000 0.188 240 N C 0.479 175.928 175.510 -0.102 0.000 1.146 240 N CA 0.399 53.424 53.050 -0.042 0.000 0.893 240 N CB -0.528 37.949 38.487 -0.017 0.000 0.975 240 N HN -0.077 nan 8.380 nan 0.000 0.451 241 R N 1.265 121.672 120.500 -0.155 0.000 2.198 241 R HA 0.341 4.763 4.340 0.138 0.000 0.339 241 R C -0.418 175.478 176.300 -0.673 0.000 1.020 241 R CA -0.575 55.293 56.100 -0.387 0.000 0.864 241 R CB 0.866 31.027 30.300 -0.231 0.000 1.105 241 R HN 0.162 nan 8.270 nan 0.000 0.463 242 V N -0.000 119.511 119.914 -0.670 0.000 2.962 242 V HA 0.576 4.778 4.120 0.138 0.000 0.313 242 V C -0.692 175.323 176.094 -0.130 0.000 1.099 242 V CA -1.305 60.787 62.300 -0.346 0.000 0.971 242 V CB 2.357 34.121 31.823 -0.098 0.000 1.028 242 V HN 0.450 nan 8.190 nan 0.000 0.430 243 F N 3.051 123.045 119.950 0.074 0.000 2.390 243 F HA 0.543 5.144 4.527 0.124 0.000 0.361 243 F C 0.585 176.420 175.800 0.057 0.000 1.124 243 F CA -1.437 56.675 58.000 0.188 0.000 1.149 243 F CB 0.875 40.003 39.000 0.213 0.000 1.160 243 F HN 0.636 nan 8.300 nan 0.000 0.501 244 K N 6.652 127.076 120.400 0.040 0.000 2.083 244 K HA 0.234 4.637 4.320 0.138 0.000 0.246 244 K C -0.402 175.886 176.600 -0.521 0.000 1.160 244 K CA -0.344 55.843 56.287 -0.165 0.000 1.060 244 K CB 0.218 32.706 32.500 -0.020 0.000 1.417 244 K HN 0.408 nan 8.250 nan 0.000 0.329 245 V N 4.099 123.489 119.914 -0.873 0.000 2.584 245 V HA -0.130 4.072 4.120 0.138 0.000 0.303 245 V C 1.000 176.737 176.094 -0.594 0.000 1.035 245 V CA 0.415 61.902 62.300 -1.356 0.000 1.172 245 V CB -0.133 31.238 31.823 -0.753 0.000 0.896 245 V HN 0.822 nan 8.190 nan 0.000 0.486 246 N N 2.339 120.777 118.700 -0.437 0.000 2.451 246 N HA 0.030 4.852 4.740 0.138 0.000 0.271 246 N C 0.430 175.941 175.510 0.002 0.000 1.410 246 N CA 0.188 53.180 53.050 -0.096 0.000 0.884 246 N CB 0.658 39.155 38.487 0.017 0.000 1.332 246 N HN 0.669 nan 8.380 nan 0.000 0.498 247 T N -3.573 110.952 114.554 -0.048 0.000 3.145 247 T HA 0.275 4.708 4.350 0.138 0.000 0.281 247 T C -0.059 174.633 174.700 -0.013 0.000 1.003 247 T CA -0.564 61.556 62.100 0.034 0.000 0.901 247 T CB -0.149 68.794 68.868 0.126 0.000 1.112 247 T HN 0.169 nan 8.240 nan 0.000 0.535 248 N N 0.330 119.006 118.700 -0.039 0.000 2.542 248 N HA 0.437 5.260 4.740 0.138 0.000 0.288 248 N C 0.723 176.294 175.510 0.101 0.000 1.115 248 N CA 0.079 53.153 53.050 0.039 0.000 0.924 248 N CB 1.944 40.392 38.487 -0.064 0.000 1.526 248 N HN 0.081 nan 8.380 nan 0.000 0.515 249 A N 3.238 126.081 122.820 0.040 0.000 1.972 249 A HA -0.111 4.292 4.320 0.138 0.000 0.219 249 A C 1.014 178.533 177.584 -0.108 0.000 1.169 249 A CA 1.281 53.259 52.037 -0.098 0.000 0.635 249 A CB -0.530 18.317 19.000 -0.255 0.000 0.810 249 A HN 0.731 nan 8.150 nan 0.000 0.446 250 Y N -2.151 118.246 120.300 0.162 0.000 2.220 250 Y HA -0.137 4.495 4.550 0.136 0.000 0.291 250 Y C 2.233 178.276 175.900 0.238 0.000 1.129 250 Y CA 1.407 59.609 58.100 0.170 0.000 1.161 250 Y CB -0.731 37.819 38.460 0.149 0.000 0.997 250 Y HN 0.393 nan 8.280 nan 0.000 0.522 251 Y N 0.524 120.975 120.300 0.252 0.000 2.128 251 Y HA -0.291 4.339 4.550 0.134 0.000 0.284 251 Y C 2.305 178.208 175.900 0.006 0.000 1.154 251 Y CA 1.647 59.792 58.100 0.075 0.000 1.149 251 Y CB -0.242 38.177 38.460 -0.069 0.000 0.976 251 Y HN 0.180 nan 8.280 nan 0.000 0.505 252 E N -0.262 120.020 120.200 0.137 0.000 2.077 252 E HA -0.232 4.201 4.350 0.138 0.000 0.193 252 E C 2.086 178.699 176.600 0.021 0.000 0.989 252 E CA 1.441 57.862 56.400 0.036 0.000 0.800 252 E CB -0.240 29.462 29.700 0.003 0.000 0.746 252 E HN 0.521 nan 8.360 nan 0.000 0.452 253 M N 0.181 119.796 119.600 0.025 0.000 2.202 253 M HA -0.133 4.429 4.480 0.138 0.000 0.262 253 M C 1.696 178.009 176.300 0.021 0.000 1.063 253 M CA 1.153 56.460 55.300 0.011 0.000 1.097 253 M CB 0.115 32.723 32.600 0.013 0.000 1.382 253 M HN -0.084 nan 8.290 nan 0.000 0.413 254 S N -0.803 114.915 115.700 0.031 0.000 2.540 254 S HA 0.272 4.825 4.470 0.138 0.000 0.218 254 S C 1.155 175.750 174.600 -0.008 0.000 0.977 254 S CA 0.412 58.619 58.200 0.012 0.000 0.918 254 S CB 0.429 63.637 63.200 0.012 0.000 0.806 254 S HN 0.714 nan 8.310 nan 0.000 0.496 255 G N 2.129 110.925 108.800 -0.007 0.000 2.225 255 G HA2 -0.258 3.784 3.960 0.138 0.000 0.267 255 G HA3 -0.258 3.784 3.960 0.138 0.000 0.267 255 G C -0.007 174.873 174.900 -0.033 0.000 1.024 255 G CA -0.066 45.023 45.100 -0.018 0.000 0.784 255 G HN 0.499 nan 8.290 nan 0.000 0.507 256 L N 0.093 121.286 121.223 -0.050 0.000 2.455 256 L HA 0.308 4.730 4.340 0.138 0.000 0.272 256 L C 0.775 177.631 176.870 -0.024 0.000 1.174 256 L CA 0.374 55.166 54.840 -0.080 0.000 0.869 256 L CB 0.435 42.322 42.059 -0.287 0.000 1.130 256 L HN 0.309 nan 8.230 nan 0.000 0.474 257 E N 2.630 122.820 120.200 -0.016 0.000 2.195 257 E HA 0.577 5.010 4.350 0.138 0.000 0.271 257 E C -1.196 175.440 176.600 0.061 0.000 0.923 257 E CA -0.778 55.616 56.400 -0.011 0.000 0.790 257 E CB 2.882 32.573 29.700 -0.014 0.000 1.155 257 E HN 0.229 nan 8.360 nan 0.000 0.402 258 V N 2.102 122.077 119.914 0.101 0.000 2.540 258 V HA 0.197 4.400 4.120 0.138 0.000 0.302 258 V C 0.021 176.233 176.094 0.197 0.000 1.035 258 V CA -0.838 61.579 62.300 0.195 0.000 0.873 258 V CB 1.817 33.809 31.823 0.281 0.000 0.992 258 V HN 0.839 nan 8.190 nan 0.000 0.428 259 S N 4.194 119.983 115.700 0.148 0.000 2.572 259 S HA 0.249 4.802 4.470 0.138 0.000 0.279 259 S C 0.936 175.697 174.600 0.268 0.000 1.341 259 S CA -0.174 58.099 58.200 0.123 0.000 1.043 259 S CB 0.306 63.553 63.200 0.078 0.000 0.887 259 S HN 0.420 nan 8.310 nan 0.000 0.516 260 F N 1.256 121.259 119.950 0.088 0.000 2.161 260 F HA -0.007 4.622 4.527 0.170 0.000 0.300 260 F C 2.479 178.283 175.800 0.006 0.000 1.089 260 F CA 1.442 59.480 58.000 0.063 0.000 1.282 260 F CB -1.503 37.532 39.000 0.058 0.000 1.010 260 F HN 0.759 nan 8.300 nan 0.000 0.485 261 E N 0.621 120.935 120.200 0.189 0.000 2.118 261 E HA -0.192 4.240 4.350 0.138 0.000 0.195 261 E C 1.975 178.687 176.600 0.186 0.000 0.992 261 E CA 1.540 58.024 56.400 0.141 0.000 0.804 261 E CB -0.170 29.608 29.700 0.131 0.000 0.741 261 E HN 0.226 nan 8.360 nan 0.000 0.458 262 E N 0.145 120.419 120.200 0.124 0.000 2.072 262 E HA -0.114 4.319 4.350 0.138 0.000 0.191 262 E C 2.335 178.883 176.600 -0.086 0.000 0.985 262 E CA 0.853 57.225 56.400 -0.046 0.000 0.801 262 E CB -0.302 29.135 29.700 -0.438 0.000 0.750 262 E HN 0.380 nan 8.360 nan 0.000 0.452 263 L N 0.728 121.967 121.223 0.027 0.000 2.046 263 L HA -0.144 4.279 4.340 0.138 0.000 0.208 263 L C 2.864 179.797 176.870 0.105 0.000 1.077 263 L CA 1.188 56.099 54.840 0.120 0.000 0.747 263 L CB -0.500 41.673 42.059 0.190 0.000 0.896 263 L HN 0.080 nan 8.230 nan 0.000 0.432 264 R N 0.012 120.539 120.500 0.046 0.000 2.083 264 R HA -0.180 4.243 4.340 0.138 0.000 0.237 264 R C 2.125 178.427 176.300 0.004 0.000 1.137 264 R CA 2.240 58.331 56.100 -0.016 0.000 0.951 264 R CB -0.434 29.813 30.300 -0.088 0.000 0.851 264 R HN 0.256 nan 8.270 nan 0.000 0.434 265 T N 0.650 115.208 114.554 0.005 0.000 2.821 265 T HA -0.118 4.314 4.350 0.138 0.000 0.267 265 T C 1.313 175.948 174.700 -0.109 0.000 1.046 265 T CA 1.330 63.349 62.100 -0.136 0.000 1.139 265 T CB -0.332 68.222 68.868 -0.522 0.000 0.871 265 T HN 0.276 nan 8.240 nan 0.000 0.454 266 F N 1.675 121.603 119.950 -0.038 0.000 2.102 266 F HA 0.198 4.805 4.527 0.134 0.000 0.298 266 F C 1.623 177.459 175.800 0.060 0.000 1.105 266 F CA 1.344 59.401 58.000 0.095 0.000 1.239 266 F CB -0.621 38.491 39.000 0.187 0.000 0.991 266 F HN 0.389 nan 8.300 nan 0.000 0.474 267 G N -0.531 108.332 108.800 0.105 0.000 2.527 267 G HA2 0.179 4.222 3.960 0.138 0.000 0.227 267 G HA3 0.179 4.222 3.960 0.138 0.000 0.227 267 G C 0.728 175.713 174.900 0.142 0.000 1.291 267 G CA -0.002 45.108 45.100 0.016 0.000 0.904 267 G HN 1.489 nan 8.290 nan 0.000 0.577 268 G N -0.953 107.873 108.800 0.043 0.000 2.602 268 G HA2 -0.208 3.835 3.960 0.138 0.000 0.306 268 G HA3 -0.208 3.835 3.960 0.138 0.000 0.306 268 G C 0.868 175.824 174.900 0.095 0.000 1.301 268 G CA 2.155 47.317 45.100 0.102 0.000 0.974 268 G HN 2.473 nan 8.290 nan 0.000 0.547 269 H N 0.679 119.768 119.070 0.032 0.000 2.457 269 H HA 0.042 4.683 4.556 0.143 0.000 0.294 269 H C 2.246 177.441 175.328 -0.222 0.000 1.064 269 H CA 2.049 58.025 56.048 -0.120 0.000 1.330 269 H CB -0.147 29.542 29.762 -0.121 0.000 1.395 269 H HN 0.459 nan 8.280 nan 0.000 0.541 270 D N 0.066 120.497 120.400 0.051 0.000 2.123 270 D HA -0.135 4.588 4.640 0.138 0.000 0.196 270 D C 2.119 178.400 176.300 -0.031 0.000 0.992 270 D CA 1.422 55.482 54.000 0.100 0.000 0.833 270 D CB -0.524 40.454 40.800 0.296 0.000 0.954 270 D HN 0.551 nan 8.370 nan 0.000 0.455 271 A N 0.432 123.225 122.820 -0.046 0.000 2.067 271 A HA -0.150 4.253 4.320 0.138 0.000 0.219 271 A C 1.838 179.280 177.584 -0.236 0.000 1.158 271 A CA 1.007 52.986 52.037 -0.096 0.000 0.661 271 A CB -0.295 18.664 19.000 -0.069 0.000 0.801 271 A HN 0.147 nan 8.150 nan 0.000 0.452 272 K N -1.110 119.043 120.400 -0.412 0.000 2.504 272 K HA 0.010 4.413 4.320 0.138 0.000 0.195 272 K C 0.690 176.955 176.600 -0.558 0.000 1.036 272 K CA 0.585 56.573 56.287 -0.499 0.000 0.984 272 K CB -0.206 31.924 32.500 -0.617 0.000 0.788 272 K HN 0.503 nan 8.250 nan 0.000 0.488 273 F N 1.227 120.917 119.950 -0.434 0.000 2.604 273 F HA 0.029 4.634 4.527 0.131 0.000 0.298 273 F C 0.960 176.430 175.800 -0.550 0.000 1.131 273 F CA 0.273 57.935 58.000 -0.562 0.000 1.457 273 F CB -0.278 38.248 39.000 -0.790 0.000 1.095 273 F HN -0.122 nan 8.300 nan 0.000 0.574 274 I N 1.798 122.144 120.570 -0.372 0.000 2.337 274 I HA 0.086 4.339 4.170 0.138 0.000 0.291 274 I C 0.025 175.973 176.117 -0.281 0.000 1.046 274 I CA -0.843 60.152 61.300 -0.509 0.000 1.324 274 I CB 0.157 37.859 38.000 -0.497 0.000 1.409 274 I HN 0.008 nan 8.210 nan 0.000 0.494 275 D N 3.918 124.191 120.400 -0.213 0.000 2.383 275 D HA 0.114 4.836 4.640 0.138 0.000 0.248 275 D C 0.898 177.135 176.300 -0.104 0.000 1.170 275 D CA -0.600 53.319 54.000 -0.135 0.000 0.977 275 D CB 0.844 41.590 40.800 -0.089 0.000 1.120 275 D HN 0.327 nan 8.370 nan 0.000 0.481 276 S N -0.646 115.005 115.700 -0.081 0.000 2.383 276 S HA -0.112 4.441 4.470 0.138 0.000 0.229 276 S C 1.865 176.431 174.600 -0.057 0.000 1.030 276 S CA 0.698 58.862 58.200 -0.060 0.000 1.002 276 S CB -0.449 62.720 63.200 -0.051 0.000 0.829 276 S HN 0.451 nan 8.310 nan 0.000 0.467 277 L N 0.984 122.169 121.223 -0.063 0.000 2.056 277 L HA -0.169 4.254 4.340 0.138 0.000 0.207 277 L C 2.696 179.499 176.870 -0.113 0.000 1.078 277 L CA 1.255 56.052 54.840 -0.071 0.000 0.749 277 L CB -0.509 41.514 42.059 -0.060 0.000 0.901 277 L HN 0.350 nan 8.230 nan 0.000 0.433 278 Q N -0.441 119.283 119.800 -0.127 0.000 2.079 278 Q HA -0.207 4.216 4.340 0.138 0.000 0.200 278 Q C 2.142 178.018 176.000 -0.206 0.000 0.974 278 Q CA 1.221 56.884 55.803 -0.234 0.000 0.840 278 Q CB -0.035 28.630 28.738 -0.121 0.000 0.898 278 Q HN 0.446 nan 8.270 nan 0.000 0.430 279 E N 0.832 121.017 120.200 -0.024 0.000 2.058 279 E HA -0.205 4.228 4.350 0.138 0.000 0.194 279 E C 1.601 178.259 176.600 0.096 0.000 0.997 279 E CA 1.247 57.718 56.400 0.119 0.000 0.801 279 E CB -0.065 29.670 29.700 0.058 0.000 0.746 279 E HN 0.422 nan 8.360 nan 0.000 0.450 280 N N 0.272 118.971 118.700 -0.002 0.000 2.188 280 N HA -0.184 4.639 4.740 0.138 0.000 0.184 280 N C 1.929 177.413 175.510 -0.043 0.000 1.018 280 N CA 0.722 53.763 53.050 -0.014 0.000 0.858 280 N CB -0.059 38.406 38.487 -0.037 0.000 0.989 280 N HN 0.208 nan 8.380 nan 0.000 0.426 281 E N 0.784 120.904 120.200 -0.134 0.000 2.058 281 E HA -0.207 4.226 4.350 0.138 0.000 0.194 281 E C 1.253 177.773 176.600 -0.133 0.000 0.997 281 E CA 1.210 57.488 56.400 -0.204 0.000 0.801 281 E CB -0.048 29.412 29.700 -0.399 0.000 0.746 281 E HN 0.264 nan 8.360 nan 0.000 0.450 282 F N 0.990 120.977 119.950 0.062 0.000 2.186 282 F HA -0.025 4.457 4.527 -0.075 0.000 0.299 282 F C 2.670 178.553 175.800 0.137 0.000 1.090 282 F CA 1.231 59.309 58.000 0.129 0.000 1.307 282 F CB -0.712 38.489 39.000 0.334 0.000 1.019 282 F HN 0.025 nan 8.300 nan 0.000 0.489 283 R N 0.247 120.859 120.500 0.186 0.000 2.083 283 R HA -0.182 4.240 4.340 0.138 0.000 0.237 283 R C 2.026 178.303 176.300 -0.037 0.000 1.137 283 R CA 1.452 57.464 56.100 -0.147 0.000 0.951 283 R CB -0.438 29.804 30.300 -0.097 0.000 0.851 283 R HN 0.183 nan 8.270 nan 0.000 0.434 284 L N -0.216 121.007 121.223 -0.001 0.000 2.056 284 L HA -0.162 4.261 4.340 0.138 0.000 0.207 284 L C 2.245 179.112 176.870 -0.005 0.000 1.078 284 L CA 1.620 56.464 54.840 0.007 0.000 0.749 284 L CB -1.191 40.872 42.059 0.006 0.000 0.901 284 L HN 0.217 nan 8.230 nan 0.000 0.433 285 Y N -0.943 119.264 120.300 -0.155 0.000 2.114 285 Y HA -0.357 4.330 4.550 0.228 0.000 0.282 285 Y C 2.420 178.128 175.900 -0.319 0.000 1.165 285 Y CA 1.862 59.802 58.100 -0.268 0.000 1.148 285 Y CB -0.326 37.915 38.460 -0.366 0.000 0.972 285 Y HN 0.173 nan 8.280 nan 0.000 0.504 286 Y N -2.117 118.255 120.300 0.119 0.000 2.337 286 Y HA -0.153 4.475 4.550 0.131 0.000 0.293 286 Y C 2.259 177.939 175.900 -0.367 0.000 1.123 286 Y CA 1.026 59.141 58.100 0.025 0.000 1.201 286 Y CB -1.288 37.326 38.460 0.258 0.000 1.011 286 Y HN 0.289 nan 8.280 nan 0.000 0.545 287 Y N 1.722 121.555 120.300 -0.779 0.000 2.114 287 Y HA -0.302 4.327 4.550 0.133 0.000 0.282 287 Y C 1.894 177.446 175.900 -0.581 0.000 1.165 287 Y CA 1.745 59.047 58.100 -1.330 0.000 1.148 287 Y CB -0.716 37.111 38.460 -1.056 0.000 0.972 287 Y HN 0.057 nan 8.280 nan 0.000 0.504 288 N N 0.367 118.749 118.700 -0.530 0.000 2.166 288 N HA -0.154 4.668 4.740 0.138 0.000 0.186 288 N C 1.636 176.925 175.510 -0.368 0.000 1.019 288 N CA 1.435 54.190 53.050 -0.493 0.000 0.856 288 N CB -0.236 38.031 38.487 -0.366 0.000 0.993 288 N HN 0.348 nan 8.380 nan 0.000 0.426 289 K N 0.425 120.667 120.400 -0.263 0.000 2.057 289 K HA -0.006 4.396 4.320 0.138 0.000 0.206 289 K C 1.881 178.495 176.600 0.024 0.000 1.050 289 K CA 0.627 56.865 56.287 -0.082 0.000 0.935 289 K CB -0.655 31.904 32.500 0.098 0.000 0.715 289 K HN 0.161 nan 8.250 nan 0.000 0.439 290 F N 2.031 121.827 119.950 -0.256 0.000 2.171 290 F HA -0.081 4.530 4.527 0.140 0.000 0.300 290 F C 2.148 177.731 175.800 -0.361 0.000 1.090 290 F CA 0.889 58.711 58.000 -0.297 0.000 1.293 290 F CB -0.489 38.459 39.000 -0.087 0.000 1.013 290 F HN 0.017 nan 8.300 nan 0.000 0.486 291 K N -0.115 120.134 120.400 -0.252 0.000 2.097 291 K HA -0.223 4.179 4.320 0.138 0.000 0.206 291 K C 1.767 178.242 176.600 -0.208 0.000 1.049 291 K CA 1.756 57.874 56.287 -0.282 0.000 0.933 291 K CB -0.441 31.798 32.500 -0.436 0.000 0.717 291 K HN 0.209 nan 8.250 nan 0.000 0.442 292 D N 0.915 121.193 120.400 -0.204 0.000 2.144 292 D HA -0.128 4.594 4.640 0.138 0.000 0.199 292 D C 1.733 177.926 176.300 -0.178 0.000 0.984 292 D CA 0.943 54.851 54.000 -0.152 0.000 0.834 292 D CB 0.063 40.788 40.800 -0.125 0.000 0.955 292 D HN 0.113 nan 8.370 nan 0.000 0.465 293 I N 0.398 120.775 120.570 -0.322 0.000 2.202 293 I HA -0.208 4.045 4.170 0.138 0.000 0.242 293 I C 2.516 178.396 176.117 -0.394 0.000 1.091 293 I CA 0.995 61.932 61.300 -0.604 0.000 1.368 293 I CB -0.353 36.978 38.000 -1.115 0.000 1.058 293 I HN 0.078 nan 8.210 nan 0.000 0.410 294 A N -0.212 122.447 122.820 -0.268 0.000 1.908 294 A HA -0.272 4.131 4.320 0.138 0.000 0.218 294 A C 2.494 180.086 177.584 0.014 0.000 1.181 294 A CA 2.365 54.358 52.037 -0.073 0.000 0.627 294 A CB -0.893 18.104 19.000 -0.006 0.000 0.818 294 A HN 0.408 nan 8.150 nan 0.000 0.445 295 S N -1.192 114.489 115.700 -0.032 0.000 2.368 295 S HA -0.145 4.407 4.470 0.138 0.000 0.225 295 S C 2.080 176.699 174.600 0.032 0.000 1.030 295 S CA 2.200 60.401 58.200 0.001 0.000 0.999 295 S CB -0.616 62.568 63.200 -0.027 0.000 0.844 295 S HN 0.622 nan 8.310 nan 0.000 0.459 296 T N 2.677 117.242 114.554 0.019 0.000 2.746 296 T HA 0.004 4.436 4.350 0.138 0.000 0.267 296 T C 1.726 176.509 174.700 0.138 0.000 1.039 296 T CA 1.474 63.623 62.100 0.082 0.000 1.142 296 T CB -0.417 68.515 68.868 0.107 0.000 0.866 296 T HN 0.312 nan 8.240 nan 0.000 0.444 297 L N 1.135 122.452 121.223 0.156 0.000 2.046 297 L HA -0.130 4.293 4.340 0.138 0.000 0.208 297 L C 2.507 179.511 176.870 0.223 0.000 1.077 297 L CA 1.013 55.999 54.840 0.244 0.000 0.747 297 L CB -0.536 41.708 42.059 0.308 0.000 0.896 297 L HN 0.210 nan 8.230 nan 0.000 0.432 298 N N 0.126 118.932 118.700 0.178 0.000 2.244 298 N HA -0.144 4.678 4.740 0.138 0.000 0.183 298 N C 1.682 177.235 175.510 0.072 0.000 1.016 298 N CA 1.073 54.187 53.050 0.106 0.000 0.866 298 N CB -0.090 38.440 38.487 0.071 0.000 0.980 298 N HN 0.352 nan 8.380 nan 0.000 0.430 299 K N 0.543 120.989 120.400 0.075 0.000 2.217 299 K HA 0.124 4.526 4.320 0.138 0.000 0.202 299 K C 0.574 177.213 176.600 0.066 0.000 1.051 299 K CA 0.248 56.571 56.287 0.060 0.000 0.952 299 K CB 0.112 32.647 32.500 0.057 0.000 0.736 299 K HN 0.074 nan 8.250 nan 0.000 0.453 300 A N 1.735 124.608 122.820 0.088 0.000 2.454 300 A HA 0.075 4.477 4.320 0.138 0.000 0.260 300 A C 0.511 178.139 177.584 0.073 0.000 1.106 300 A CA 0.062 52.151 52.037 0.086 0.000 0.780 300 A CB 0.325 19.390 19.000 0.108 0.000 1.044 300 A HN 0.039 nan 8.150 nan 0.000 0.498 301 K N 0.932 121.368 120.400 0.060 0.000 2.412 301 K HA 0.140 4.543 4.320 0.138 0.000 0.202 301 K C 0.249 176.879 176.600 0.050 0.000 1.102 301 K CA 0.820 57.136 56.287 0.048 0.000 1.027 301 K CB 0.464 32.985 32.500 0.036 0.000 0.931 301 K HN 0.812 nan 8.250 nan 0.000 0.557 302 S N -0.217 115.519 115.700 0.060 0.000 2.595 302 S HA 0.623 5.176 4.470 0.138 0.000 0.281 302 S C -0.597 174.055 174.600 0.087 0.000 1.117 302 S CA -0.897 57.342 58.200 0.064 0.000 0.873 302 S CB 1.956 65.189 63.200 0.056 0.000 1.108 302 S HN 0.104 nan 8.310 nan 0.000 0.477 303 I N 1.822 122.451 120.570 0.099 0.000 2.577 303 I HA 0.625 4.877 4.170 0.138 0.000 0.305 303 I C -1.051 175.156 176.117 0.151 0.000 0.986 303 I CA -1.081 60.310 61.300 0.152 0.000 1.189 303 I CB 1.670 39.764 38.000 0.155 0.000 1.355 303 I HN 0.622 nan 8.210 nan 0.000 0.476 304 V N 6.314 126.341 119.914 0.187 0.000 2.439 304 V HA 0.813 5.015 4.120 0.138 0.000 0.282 304 V C 0.443 176.626 176.094 0.149 0.000 1.039 304 V CA 0.321 62.693 62.300 0.121 0.000 0.913 304 V CB 0.441 32.299 31.823 0.058 0.000 0.983 304 V HN 1.111 nan 8.190 nan 0.000 0.460 305 G N 3.979 112.838 108.800 0.098 0.000 2.663 305 G HA2 -0.068 3.975 3.960 0.138 0.000 0.686 305 G HA3 -0.068 3.975 3.960 0.138 0.000 0.686 305 G C 0.173 175.144 174.900 0.119 0.000 1.288 305 G CA -0.050 45.108 45.100 0.098 0.000 0.836 305 G HN 1.324 nan 8.290 nan 0.000 0.584 306 T N -3.579 111.034 114.554 0.099 0.000 3.040 306 T HA 0.328 4.760 4.350 0.138 0.000 0.266 306 T C 2.066 176.816 174.700 0.083 0.000 1.005 306 T CA 1.506 63.654 62.100 0.081 0.000 0.906 306 T CB 0.277 69.176 68.868 0.051 0.000 1.082 306 T HN 1.747 nan 8.240 nan 0.000 0.531 307 T N -0.448 114.178 114.554 0.120 0.000 3.043 307 T HA 0.577 5.009 4.350 0.138 0.000 0.263 307 T C 0.723 175.470 174.700 0.079 0.000 1.094 307 T CA 0.298 62.458 62.100 0.100 0.000 1.127 307 T CB -0.084 68.862 68.868 0.130 0.000 0.905 307 T HN 0.623 nan 8.240 nan 0.000 0.490 308 A N 1.288 124.175 122.820 0.111 0.000 2.520 308 A HA 0.699 5.102 4.320 0.138 0.000 0.298 308 A C 0.026 177.650 177.584 0.067 0.000 1.051 308 A CA -0.585 51.493 52.037 0.068 0.000 0.690 308 A CB 1.529 20.582 19.000 0.088 0.000 1.281 308 A HN 0.538 nan 8.150 nan 0.000 0.402 309 S N 1.083 116.822 115.700 0.064 0.000 2.603 309 S HA 0.348 4.900 4.470 0.138 0.000 0.268 309 S C 1.047 175.668 174.600 0.036 0.000 1.317 309 S CA -0.071 58.164 58.200 0.059 0.000 1.012 309 S CB 0.716 63.953 63.200 0.061 0.000 0.926 309 S HN 1.474 nan 8.310 nan 0.000 0.539 310 L N 1.543 122.787 121.223 0.033 0.000 2.046 310 L HA -0.142 4.281 4.340 0.138 0.000 0.208 310 L C 2.872 179.751 176.870 0.015 0.000 1.077 310 L CA 2.169 57.020 54.840 0.019 0.000 0.747 310 L CB -1.135 40.953 42.059 0.048 0.000 0.896 310 L HN 0.953 nan 8.230 nan 0.000 0.432 311 Q N -1.565 118.259 119.800 0.039 0.000 2.167 311 Q HA -0.286 4.137 4.340 0.138 0.000 0.202 311 Q C 2.227 178.240 176.000 0.021 0.000 0.970 311 Q CA 1.925 57.755 55.803 0.046 0.000 0.855 311 Q CB -1.312 27.456 28.738 0.051 0.000 0.911 311 Q HN 0.631 nan 8.270 nan 0.000 0.438 312 Y N 1.484 121.740 120.300 -0.072 0.000 2.163 312 Y HA -0.110 4.524 4.550 0.139 0.000 0.288 312 Y C 2.270 178.040 175.900 -0.216 0.000 1.136 312 Y CA 1.604 59.630 58.100 -0.123 0.000 1.147 312 Y CB -0.171 38.212 38.460 -0.128 0.000 0.987 312 Y HN -0.045 nan 8.280 nan 0.000 0.509 313 M N 0.529 119.862 119.600 -0.445 0.000 2.159 313 M HA -0.185 4.377 4.480 0.138 0.000 0.263 313 M C 1.923 177.948 176.300 -0.457 0.000 1.063 313 M CA 1.553 56.444 55.300 -0.681 0.000 1.110 313 M CB -1.038 31.135 32.600 -0.712 0.000 1.374 313 M HN 0.252 nan 8.290 nan 0.000 0.411 314 K N -0.166 120.148 120.400 -0.144 0.000 2.097 314 K HA -0.135 4.268 4.320 0.138 0.000 0.206 314 K C 1.890 178.459 176.600 -0.051 0.000 1.049 314 K CA 1.023 57.356 56.287 0.076 0.000 0.933 314 K CB -0.298 32.402 32.500 0.334 0.000 0.717 314 K HN 0.416 nan 8.250 nan 0.000 0.442 315 N N 1.089 119.696 118.700 -0.154 0.000 2.120 315 N HA -0.141 4.681 4.740 0.138 0.000 0.188 315 N C 1.781 177.073 175.510 -0.365 0.000 1.024 315 N CA 1.012 53.950 53.050 -0.187 0.000 0.852 315 N CB 0.110 38.503 38.487 -0.158 0.000 1.003 315 N HN -0.078 nan 8.380 nan 0.000 0.424 316 V N 0.900 120.403 119.914 -0.685 0.000 2.282 316 V HA -0.227 3.975 4.120 0.138 0.000 0.249 316 V C 1.887 177.603 176.094 -0.630 0.000 1.057 316 V CA 1.640 63.468 62.300 -0.787 0.000 1.032 316 V CB -0.711 30.392 31.823 -1.201 0.000 0.645 316 V HN 0.226 nan 8.190 nan 0.000 0.447 317 F N 0.137 119.948 119.950 -0.232 0.000 2.293 317 F HA 0.033 4.644 4.527 0.139 0.000 0.297 317 F C 2.269 177.975 175.800 -0.157 0.000 1.089 317 F CA 1.141 59.073 58.000 -0.114 0.000 1.377 317 F CB -0.675 38.361 39.000 0.059 0.000 1.051 317 F HN 0.065 nan 8.300 nan 0.000 0.511 318 K N 0.918 121.201 120.400 -0.194 0.000 2.032 318 K HA -0.215 4.188 4.320 0.138 0.000 0.209 318 K C 1.815 178.393 176.600 -0.036 0.000 1.048 318 K CA 1.943 58.108 56.287 -0.204 0.000 0.927 318 K CB -0.162 32.261 32.500 -0.128 0.000 0.712 318 K HN 0.292 nan 8.250 nan 0.000 0.441 319 E N 0.325 120.485 120.200 -0.067 0.000 2.107 319 E HA -0.180 4.253 4.350 0.138 0.000 0.191 319 E C 2.076 178.668 176.600 -0.013 0.000 0.982 319 E CA 0.916 57.299 56.400 -0.029 0.000 0.809 319 E CB 0.044 29.709 29.700 -0.059 0.000 0.756 319 E HN 0.299 nan 8.360 nan 0.000 0.459 320 K N 0.457 120.800 120.400 -0.095 0.000 2.002 320 K HA -0.172 4.231 4.320 0.138 0.000 0.209 320 K C 1.358 177.904 176.600 -0.091 0.000 1.048 320 K CA 1.438 57.621 56.287 -0.173 0.000 0.930 320 K CB -0.074 32.136 32.500 -0.483 0.000 0.714 320 K HN 0.108 nan 8.250 nan 0.000 0.438 321 Y N 0.442 120.793 120.300 0.084 0.000 2.466 321 Y HA 0.282 4.913 4.550 0.136 0.000 0.272 321 Y C 0.102 176.125 175.900 0.204 0.000 1.169 321 Y CA 0.014 58.163 58.100 0.081 0.000 1.285 321 Y CB 0.192 38.512 38.460 -0.234 0.000 1.078 321 Y HN 0.024 nan 8.280 nan 0.000 0.523 322 L N 0.404 121.771 121.223 0.240 0.000 3.597 322 L HA -0.284 4.139 4.340 0.138 0.000 0.440 322 L C -0.603 176.397 176.870 0.216 0.000 1.277 322 L CA 0.007 54.967 54.840 0.200 0.000 0.852 322 L CB -1.797 40.381 42.059 0.198 0.000 1.708 322 L HN 0.183 nan 8.230 nan 0.000 0.885 323 L N -0.535 120.791 121.223 0.173 0.000 2.452 323 L HA 0.248 4.671 4.340 0.138 0.000 0.267 323 L C 1.105 178.104 176.870 0.215 0.000 1.188 323 L CA 0.087 55.029 54.840 0.171 0.000 0.821 323 L CB 0.976 43.045 42.059 0.017 0.000 1.102 323 L HN 0.143 nan 8.230 nan 0.000 0.470 324 S N 1.095 116.940 115.700 0.241 0.000 2.562 324 S HA 0.277 4.830 4.470 0.138 0.000 0.275 324 S C -0.312 174.472 174.600 0.307 0.000 1.281 324 S CA -0.603 57.732 58.200 0.225 0.000 1.045 324 S CB 1.318 64.617 63.200 0.165 0.000 0.962 324 S HN 0.539 nan 8.310 nan 0.000 0.503 325 E N 2.032 122.369 120.200 0.229 0.000 2.218 325 E HA 0.259 4.692 4.350 0.138 0.000 0.263 325 E C -1.247 175.363 176.600 0.016 0.000 0.879 325 E CA -0.751 55.718 56.400 0.115 0.000 0.762 325 E CB 0.892 30.690 29.700 0.164 0.000 1.166 325 E HN 0.698 nan 8.360 nan 0.000 0.415 326 D N 2.272 122.645 120.400 -0.045 0.000 2.433 326 D HA 0.087 4.809 4.640 0.138 0.000 0.255 326 D C 0.784 177.052 176.300 -0.053 0.000 1.226 326 D CA -0.264 53.717 54.000 -0.031 0.000 1.015 326 D CB 0.528 41.313 40.800 -0.024 0.000 1.091 326 D HN 0.273 nan 8.370 nan 0.000 0.527 327 T N -0.789 113.745 114.554 -0.033 0.000 2.788 327 T HA -0.151 4.281 4.350 0.138 0.000 0.268 327 T C 1.748 176.418 174.700 -0.049 0.000 1.044 327 T CA 1.916 63.997 62.100 -0.031 0.000 1.139 327 T CB -0.526 68.332 68.868 -0.016 0.000 0.867 327 T HN 0.610 nan 8.240 nan 0.000 0.454 328 S N 0.471 116.136 115.700 -0.058 0.000 2.515 328 S HA 0.248 4.801 4.470 0.138 0.000 0.231 328 S C 1.823 176.358 174.600 -0.108 0.000 0.987 328 S CA 0.785 58.945 58.200 -0.066 0.000 0.936 328 S CB -0.342 62.825 63.200 -0.055 0.000 0.766 328 S HN 0.765 nan 8.310 nan 0.000 0.528 329 G N 0.917 109.619 108.800 -0.164 0.000 2.148 329 G HA2 -0.235 3.808 3.960 0.138 0.000 0.203 329 G HA3 -0.235 3.808 3.960 0.138 0.000 0.203 329 G C -0.143 174.466 174.900 -0.485 0.000 0.993 329 G CA 0.024 44.950 45.100 -0.290 0.000 0.661 329 G HN 0.778 nan 8.290 nan 0.000 0.518 330 K N 0.400 120.603 120.400 -0.329 0.000 2.276 330 K HA 0.615 5.017 4.320 0.138 0.000 0.283 330 K C -0.349 176.067 176.600 -0.306 0.000 1.044 330 K CA -0.662 55.453 56.287 -0.287 0.000 0.944 330 K CB 0.204 32.638 32.500 -0.110 0.000 1.012 330 K HN -0.066 nan 8.250 nan 0.000 0.472 331 F N 1.699 121.666 119.950 0.029 0.000 2.379 331 F HA 0.308 4.918 4.527 0.139 0.000 0.332 331 F C 0.639 176.455 175.800 0.027 0.000 1.096 331 F CA -0.255 57.767 58.000 0.035 0.000 1.105 331 F CB 1.735 40.758 39.000 0.038 0.000 1.189 331 F HN 0.637 nan 8.300 nan 0.000 0.515 332 S N 0.004 115.864 115.700 0.267 0.000 2.607 332 S HA 0.793 5.346 4.470 0.138 0.000 0.273 332 S C -1.468 173.238 174.600 0.178 0.000 1.148 332 S CA -0.995 57.303 58.200 0.163 0.000 0.833 332 S CB 1.431 64.703 63.200 0.120 0.000 1.130 332 S HN 0.312 nan 8.310 nan 0.000 0.470 333 V N 2.226 122.233 119.914 0.155 0.000 2.407 333 V HA 0.380 4.583 4.120 0.138 0.000 0.278 333 V C -0.015 176.239 176.094 0.267 0.000 1.037 333 V CA -0.538 61.904 62.300 0.237 0.000 0.900 333 V CB 1.198 33.157 31.823 0.228 0.000 0.983 333 V HN 0.976 nan 8.190 nan 0.000 0.459 334 D N 3.990 124.543 120.400 0.256 0.000 2.316 334 D HA 0.110 4.833 4.640 0.138 0.000 0.245 334 D C 0.883 177.311 176.300 0.214 0.000 1.171 334 D CA -0.424 53.696 54.000 0.200 0.000 0.856 334 D CB 1.591 42.488 40.800 0.162 0.000 1.090 334 D HN 0.481 nan 8.370 nan 0.000 0.476 335 K N 3.730 124.198 120.400 0.113 0.000 2.097 335 K HA -0.146 4.257 4.320 0.138 0.000 0.206 335 K C 1.832 178.449 176.600 0.028 0.000 1.049 335 K CA 0.878 57.131 56.287 -0.057 0.000 0.933 335 K CB -0.464 31.858 32.500 -0.297 0.000 0.717 335 K HN 0.421 nan 8.250 nan 0.000 0.442 336 L N 1.125 122.369 121.223 0.036 0.000 2.017 336 L HA -0.150 4.273 4.340 0.138 0.000 0.208 336 L C 1.790 178.696 176.870 0.060 0.000 1.073 336 L CA 1.915 56.775 54.840 0.033 0.000 0.745 336 L CB -0.364 41.711 42.059 0.027 0.000 0.894 336 L HN 0.126 nan 8.230 nan 0.000 0.432 337 K N -1.663 118.799 120.400 0.105 0.000 2.148 337 K HA -0.187 4.215 4.320 0.138 0.000 0.204 337 K C 2.080 178.761 176.600 0.136 0.000 1.050 337 K CA 1.507 57.863 56.287 0.115 0.000 0.942 337 K CB -0.393 32.196 32.500 0.150 0.000 0.724 337 K HN 0.259 nan 8.250 nan 0.000 0.446 338 F N 2.867 122.878 119.950 0.101 0.000 2.095 338 F HA -0.239 4.367 4.527 0.131 0.000 0.298 338 F C 1.565 177.383 175.800 0.031 0.000 1.104 338 F CA 1.718 59.777 58.000 0.098 0.000 1.232 338 F CB -0.177 38.876 39.000 0.088 0.000 0.987 338 F HN -0.016 nan 8.300 nan 0.000 0.475 339 D N 0.352 120.723 120.400 -0.048 0.000 2.144 339 D HA -0.198 4.524 4.640 0.138 0.000 0.199 339 D C 2.195 178.413 176.300 -0.136 0.000 0.984 339 D CA 1.392 55.328 54.000 -0.107 0.000 0.834 339 D CB -0.392 40.402 40.800 -0.011 0.000 0.955 339 D HN 0.345 nan 8.370 nan 0.000 0.465 340 K N 0.042 120.382 120.400 -0.099 0.000 2.026 340 K HA -0.136 4.266 4.320 0.138 0.000 0.208 340 K C 2.032 178.540 176.600 -0.154 0.000 1.048 340 K CA 0.713 56.941 56.287 -0.098 0.000 0.929 340 K CB -0.162 32.307 32.500 -0.050 0.000 0.713 340 K HN 0.021 nan 8.250 nan 0.000 0.439 341 L N 0.401 121.527 121.223 -0.163 0.000 2.027 341 L HA -0.133 4.289 4.340 0.138 0.000 0.206 341 L C 2.111 178.810 176.870 -0.284 0.000 1.074 341 L CA 1.658 56.387 54.840 -0.184 0.000 0.745 341 L CB -0.874 41.151 42.059 -0.057 0.000 0.898 341 L HN 0.276 nan 8.230 nan 0.000 0.433 342 Y N 0.504 120.470 120.300 -0.557 0.000 2.165 342 Y HA -0.294 4.331 4.550 0.126 0.000 0.286 342 Y C 2.664 178.349 175.900 -0.359 0.000 1.155 342 Y CA 2.439 60.208 58.100 -0.553 0.000 1.164 342 Y CB -0.212 37.740 38.460 -0.848 0.000 0.978 342 Y HN 0.185 nan 8.280 nan 0.000 0.513 343 K N 0.212 120.471 120.400 -0.235 0.000 2.057 343 K HA -0.238 4.165 4.320 0.138 0.000 0.207 343 K C 2.125 178.506 176.600 -0.365 0.000 1.049 343 K CA 1.799 57.931 56.287 -0.258 0.000 0.931 343 K CB -0.463 31.948 32.500 -0.148 0.000 0.714 343 K HN 0.442 nan 8.250 nan 0.000 0.440 344 M N 1.234 120.594 119.600 -0.401 0.000 2.080 344 M HA -0.132 4.431 4.480 0.138 0.000 0.260 344 M C 1.962 177.733 176.300 -0.882 0.000 1.068 344 M CA 1.542 56.482 55.300 -0.600 0.000 1.109 344 M CB -0.375 31.913 32.600 -0.520 0.000 1.342 344 M HN 0.165 nan 8.290 nan 0.000 0.405 345 L N -1.063 119.778 121.223 -0.636 0.000 2.201 345 L HA -0.126 4.297 4.340 0.138 0.000 0.212 345 L C 2.124 178.858 176.870 -0.226 0.000 1.105 345 L CA 1.632 56.225 54.840 -0.412 0.000 0.775 345 L CB -0.858 41.029 42.059 -0.286 0.000 0.913 345 L HN 0.583 nan 8.230 nan 0.000 0.440 346 T N -5.554 108.760 114.554 -0.400 0.000 2.999 346 T HA 0.097 4.530 4.350 0.138 0.000 0.247 346 T C 1.474 176.022 174.700 -0.253 0.000 1.012 346 T CA -0.014 61.864 62.100 -0.369 0.000 1.048 346 T CB 0.258 68.710 68.868 -0.694 0.000 1.020 346 T HN 0.246 nan 8.240 nan 0.000 0.478 347 E N 0.298 120.332 120.200 -0.277 0.000 2.364 347 E HA 0.276 4.708 4.350 0.138 0.000 0.203 347 E C 1.617 178.097 176.600 -0.200 0.000 0.888 347 E CA -0.103 56.175 56.400 -0.203 0.000 0.989 347 E CB 0.458 30.049 29.700 -0.181 0.000 0.985 347 E HN 0.276 nan 8.360 nan 0.000 0.499 348 I N 0.653 121.047 120.570 -0.292 0.000 2.339 348 I HA -0.084 4.169 4.170 0.138 0.000 0.245 348 I C 0.545 176.571 176.117 -0.153 0.000 1.096 348 I CA 0.874 62.014 61.300 -0.266 0.000 1.408 348 I CB -0.519 37.256 38.000 -0.376 0.000 1.092 348 I HN 0.034 nan 8.210 nan 0.000 0.423 349 Y N 3.417 123.609 120.300 -0.180 0.000 2.594 349 Y HA 0.306 4.939 4.550 0.137 0.000 0.344 349 Y C 1.029 176.875 175.900 -0.090 0.000 1.185 349 Y CA -1.203 56.814 58.100 -0.139 0.000 1.565 349 Y CB -1.058 37.346 38.460 -0.094 0.000 1.415 349 Y HN 0.100 nan 8.280 nan 0.000 0.488 350 T N -2.498 112.082 114.554 0.042 0.000 2.896 350 T HA 0.301 4.734 4.350 0.138 0.000 0.297 350 T C 0.890 175.603 174.700 0.023 0.000 1.108 350 T CA -0.937 61.146 62.100 -0.029 0.000 1.004 350 T CB 2.291 71.094 68.868 -0.109 0.000 1.159 350 T HN 0.484 nan 8.240 nan 0.000 0.499 351 E N 0.602 120.743 120.200 -0.099 0.000 2.058 351 E HA -0.261 4.172 4.350 0.138 0.000 0.194 351 E C 1.329 177.816 176.600 -0.188 0.000 0.997 351 E CA 1.990 58.339 56.400 -0.085 0.000 0.801 351 E CB -0.192 29.425 29.700 -0.138 0.000 0.746 351 E HN 0.815 nan 8.360 nan 0.000 0.450 352 D N -0.174 119.947 120.400 -0.465 0.000 2.144 352 D HA -0.160 4.562 4.640 0.138 0.000 0.199 352 D C 1.739 177.962 176.300 -0.127 0.000 0.984 352 D CA 1.270 55.063 54.000 -0.345 0.000 0.834 352 D CB -0.084 40.502 40.800 -0.356 0.000 0.955 352 D HN 0.138 nan 8.370 nan 0.000 0.465 353 N N -0.656 117.972 118.700 -0.120 0.000 2.188 353 N HA -0.119 4.704 4.740 0.138 0.000 0.184 353 N C 1.570 177.016 175.510 -0.107 0.000 1.018 353 N CA 0.559 53.550 53.050 -0.099 0.000 0.858 353 N CB -0.423 37.967 38.487 -0.162 0.000 0.989 353 N HN 0.261 nan 8.380 nan 0.000 0.426 354 F N 0.947 120.830 119.950 -0.112 0.000 2.171 354 F HA -0.119 4.490 4.527 0.135 0.000 0.300 354 F C 2.365 178.104 175.800 -0.101 0.000 1.090 354 F CA 0.614 58.478 58.000 -0.225 0.000 1.293 354 F CB -0.624 38.249 39.000 -0.212 0.000 1.013 354 F HN -0.174 nan 8.300 nan 0.000 0.486 355 V N 0.149 120.171 119.914 0.180 0.000 2.332 355 V HA -0.340 3.863 4.120 0.138 0.000 0.248 355 V C 2.217 178.390 176.094 0.132 0.000 1.055 355 V CA 1.982 64.393 62.300 0.186 0.000 1.038 355 V CB -0.635 31.239 31.823 0.085 0.000 0.651 355 V HN 0.306 nan 8.190 nan 0.000 0.450 356 K N -0.843 119.588 120.400 0.052 0.000 2.097 356 K HA -0.144 4.259 4.320 0.138 0.000 0.206 356 K C 2.026 178.568 176.600 -0.097 0.000 1.049 356 K CA 1.642 57.913 56.287 -0.026 0.000 0.933 356 K CB -0.308 32.140 32.500 -0.087 0.000 0.717 356 K HN 0.382 nan 8.250 nan 0.000 0.442 357 F N -0.411 119.430 119.950 -0.181 0.000 2.206 357 F HA -0.057 4.553 4.527 0.138 0.000 0.298 357 F C 1.741 177.492 175.800 -0.081 0.000 1.090 357 F CA 0.961 58.827 58.000 -0.223 0.000 1.323 357 F CB -0.083 38.651 39.000 -0.443 0.000 1.028 357 F HN -0.088 nan 8.300 nan 0.000 0.492 358 F N 0.231 120.321 119.950 0.234 0.000 2.615 358 F HA 0.080 4.689 4.527 0.137 0.000 0.297 358 F C 0.936 176.827 175.800 0.151 0.000 1.124 358 F CA 0.046 58.153 58.000 0.177 0.000 1.451 358 F CB -0.914 38.190 39.000 0.174 0.000 1.103 358 F HN -0.183 nan 8.300 nan 0.000 0.569 359 K N 0.453 121.034 120.400 0.303 0.000 3.244 359 K HA -0.123 4.280 4.320 0.138 0.000 0.270 359 K C -0.565 176.290 176.600 0.425 0.000 1.016 359 K CA 0.491 56.953 56.287 0.293 0.000 0.754 359 K CB -2.128 30.506 32.500 0.223 0.000 1.326 359 K HN 0.214 nan 8.250 nan 0.000 0.465 360 V N -2.615 117.483 119.914 0.307 0.000 3.019 360 V HA 0.682 4.885 4.120 0.138 0.000 0.317 360 V C 0.172 176.067 176.094 -0.332 0.000 1.094 360 V CA -1.459 60.940 62.300 0.165 0.000 1.000 360 V CB 1.903 33.851 31.823 0.208 0.000 1.060 360 V HN 0.168 nan 8.190 nan 0.000 0.443 361 L N 2.743 123.513 121.223 -0.754 0.000 2.395 361 L HA 0.643 5.065 4.340 0.138 0.000 0.269 361 L C -0.184 176.625 176.870 -0.101 0.000 1.133 361 L CA 0.781 55.221 54.840 -0.665 0.000 0.812 361 L CB 0.881 42.454 42.059 -0.810 0.000 1.125 361 L HN 1.106 nan 8.230 nan 0.000 0.452 362 N N 0.402 118.963 118.700 -0.231 0.000 2.823 362 N HA 0.415 5.238 4.740 0.138 0.000 0.251 362 N C -1.477 173.574 175.510 -0.764 0.000 1.392 362 N CA -0.910 51.807 53.050 -0.556 0.000 0.864 362 N CB 1.312 39.704 38.487 -0.158 0.000 1.481 362 N HN 0.572 nan 8.380 nan 0.000 0.508 363 R N 1.188 121.157 120.500 -0.885 0.000 2.697 363 R HA 0.120 4.542 4.340 0.138 0.000 0.265 363 R C -0.074 176.218 176.300 -0.014 0.000 1.009 363 R CA 0.020 55.896 56.100 -0.373 0.000 1.099 363 R CB 0.362 30.541 30.300 -0.203 0.000 0.965 363 R HN 0.456 nan 8.270 nan 0.000 0.428 364 K N 0.556 120.966 120.400 0.016 0.000 2.400 364 K HA 0.044 4.447 4.320 0.138 0.000 0.194 364 K C 0.346 176.967 176.600 0.036 0.000 1.033 364 K CA 0.587 56.942 56.287 0.115 0.000 1.021 364 K CB 0.427 32.964 32.500 0.062 0.000 0.808 364 K HN 0.772 nan 8.250 nan 0.000 0.505 365 T N -1.945 112.429 114.554 -0.300 0.000 2.885 365 T HA 0.200 4.632 4.350 0.138 0.000 0.322 365 T C -0.489 173.803 174.700 -0.680 0.000 1.387 365 T CA -0.658 61.044 62.100 -0.664 0.000 1.041 365 T CB 0.791 69.535 68.868 -0.207 0.000 1.287 365 T HN 0.071 nan 8.240 nan 0.000 0.491 366 Y N 2.945 122.738 120.300 -0.845 0.000 2.439 366 Y HA 0.391 5.028 4.550 0.145 0.000 0.292 366 Y C 1.220 177.019 175.900 -0.168 0.000 1.130 366 Y CA 1.100 59.008 58.100 -0.319 0.000 1.254 366 Y CB 0.161 38.558 38.460 -0.104 0.000 1.000 366 Y HN 0.511 nan 8.280 nan 0.000 0.554 367 L N 2.935 124.087 121.223 -0.118 0.000 2.727 367 L HA 0.129 4.552 4.340 0.138 0.000 0.237 367 L C -0.277 176.394 176.870 -0.332 0.000 1.370 367 L CA -0.391 54.267 54.840 -0.304 0.000 1.248 367 L CB -1.178 40.640 42.059 -0.401 0.000 1.556 367 L HN 0.333 nan 8.230 nan 0.000 0.420 368 N N -0.324 118.227 118.700 -0.247 0.000 3.201 368 N HA 0.473 5.296 4.740 0.138 0.000 0.344 368 N C -1.036 174.195 175.510 -0.464 0.000 1.465 368 N CA -0.677 52.251 53.050 -0.203 0.000 0.731 368 N CB 0.940 39.383 38.487 -0.074 0.000 1.677 368 N HN -0.127 nan 8.380 nan 0.000 0.631 369 F N 0.075 119.968 119.950 -0.095 0.000 2.507 369 F HA 0.324 4.935 4.527 0.141 0.000 0.328 369 F C -0.149 175.631 175.800 -0.033 0.000 1.136 369 F CA -0.803 57.032 58.000 -0.274 0.000 0.930 369 F CB 1.357 40.002 39.000 -0.591 0.000 1.166 369 F HN 0.175 nan 8.300 nan 0.000 0.436 370 D N 3.465 123.977 120.400 0.187 0.000 2.423 370 D HA 0.059 4.781 4.640 0.138 0.000 0.238 370 D C 0.746 177.303 176.300 0.428 0.000 1.142 370 D CA 0.217 54.357 54.000 0.233 0.000 0.884 370 D CB 1.323 42.085 40.800 -0.063 0.000 1.199 370 D HN 0.423 nan 8.370 nan 0.000 0.438 371 K N 0.324 120.894 120.400 0.284 0.000 2.287 371 K HA 0.325 4.728 4.320 0.138 0.000 0.199 371 K C 0.467 176.938 176.600 -0.214 0.000 1.061 371 K CA 0.288 56.665 56.287 0.150 0.000 0.976 371 K CB 0.565 33.117 32.500 0.086 0.000 0.898 371 K HN 0.481 nan 8.250 nan 0.000 0.492 372 A N 0.161 122.674 122.820 -0.512 0.000 2.586 372 A HA 0.558 4.960 4.320 0.138 0.000 0.290 372 A C -1.644 175.339 177.584 -1.002 0.000 1.086 372 A CA -0.581 50.764 52.037 -1.154 0.000 0.665 372 A CB 1.421 19.896 19.000 -0.875 0.000 1.279 372 A HN -0.111 nan 8.150 nan 0.000 0.423 373 V N 0.547 119.860 119.914 -1.001 0.000 2.604 373 V HA 0.859 5.062 4.120 0.138 0.000 0.305 373 V C -1.708 174.083 176.094 -0.505 0.000 1.043 373 V CA -0.745 61.356 62.300 -0.331 0.000 0.888 373 V CB 1.227 33.052 31.823 0.004 0.000 0.995 373 V HN 0.726 nan 8.190 nan 0.000 0.429 374 F N 4.390 124.388 119.950 0.081 0.000 2.508 374 F HA 0.638 5.248 4.527 0.137 0.000 0.325 374 F C 0.129 175.973 175.800 0.074 0.000 1.090 374 F CA -0.844 57.199 58.000 0.071 0.000 0.945 374 F CB 1.861 40.966 39.000 0.176 0.000 1.156 374 F HN 0.363 nan 8.300 nan 0.000 0.463 375 K N 3.844 124.328 120.400 0.140 0.000 2.276 375 K HA 0.618 5.020 4.320 0.138 0.000 0.283 375 K C -0.832 175.728 176.600 -0.067 0.000 1.044 375 K CA -0.165 56.048 56.287 -0.124 0.000 0.944 375 K CB 0.351 32.753 32.500 -0.164 0.000 1.012 375 K HN 0.637 nan 8.250 nan 0.000 0.472 376 I N -0.405 120.063 120.570 -0.170 0.000 3.145 376 I HA 0.634 4.886 4.170 0.138 0.000 0.313 376 I C -1.158 174.860 176.117 -0.166 0.000 1.122 376 I CA -1.130 60.087 61.300 -0.137 0.000 0.987 376 I CB 2.433 40.438 38.000 0.009 0.000 1.236 376 I HN 0.466 nan 8.210 nan 0.000 0.453 377 N N 2.246 120.868 118.700 -0.130 0.000 2.594 377 N HA 0.380 5.203 4.740 0.138 0.000 0.280 377 N C -0.263 175.176 175.510 -0.118 0.000 1.156 377 N CA -0.739 52.239 53.050 -0.120 0.000 0.831 377 N CB 1.319 39.751 38.487 -0.091 0.000 1.379 377 N HN 0.854 nan 8.380 nan 0.000 0.536 378 I N 0.323 120.768 120.570 -0.208 0.000 3.684 378 I HA 0.153 4.405 4.170 0.138 0.000 0.304 378 I C 0.491 176.509 176.117 -0.165 0.000 1.278 378 I CA -0.007 61.097 61.300 -0.326 0.000 1.272 378 I CB 0.241 37.730 38.000 -0.852 0.000 1.029 378 I HN 0.076 nan 8.210 nan 0.000 0.458 379 V N 1.837 121.688 119.914 -0.105 0.000 2.307 379 V HA -0.016 4.187 4.120 0.138 0.000 0.245 379 V C -1.205 174.881 176.094 -0.013 0.000 1.045 379 V CA 1.208 63.477 62.300 -0.051 0.000 1.024 379 V CB -1.800 29.999 31.823 -0.039 0.000 0.651 379 V HN 0.404 nan 8.190 nan 0.000 0.449 380 P HA 0.114 nan 4.420 nan 0.000 0.271 380 P C 0.386 177.704 177.300 0.030 0.000 1.220 380 P CA 0.241 63.347 63.100 0.011 0.000 0.768 380 P CB 0.405 32.109 31.700 0.006 0.000 0.848 381 K N 1.781 122.201 120.400 0.033 0.000 2.283 381 K HA -0.079 4.323 4.320 0.138 0.000 0.202 381 K C 1.509 178.135 176.600 0.043 0.000 1.048 381 K CA 1.212 57.525 56.287 0.042 0.000 0.948 381 K CB -0.407 32.117 32.500 0.040 0.000 0.742 381 K HN 0.374 nan 8.250 nan 0.000 0.458 382 V N -0.947 118.989 119.914 0.037 0.000 2.913 382 V HA -0.132 4.071 4.120 0.138 0.000 0.260 382 V C 1.150 177.276 176.094 0.054 0.000 1.098 382 V CA 1.483 63.806 62.300 0.038 0.000 1.121 382 V CB -0.387 31.452 31.823 0.026 0.000 0.714 382 V HN 0.197 nan 8.190 nan 0.000 0.487 383 N N -1.243 117.497 118.700 0.067 0.000 2.482 383 N HA 0.205 5.028 4.740 0.138 0.000 0.179 383 N C -0.224 175.394 175.510 0.180 0.000 1.039 383 N CA 0.684 53.803 53.050 0.113 0.000 0.884 383 N CB 0.469 39.004 38.487 0.079 0.000 1.113 383 N HN 0.718 nan 8.380 nan 0.000 0.440 384 Y N -0.150 120.101 120.300 -0.081 0.000 2.474 384 Y HA 0.367 4.999 4.550 0.137 0.000 0.326 384 Y C -1.247 174.569 175.900 -0.140 0.000 1.160 384 Y CA -1.020 56.956 58.100 -0.206 0.000 1.056 384 Y CB 1.079 39.277 38.460 -0.437 0.000 1.330 384 Y HN -0.038 nan 8.280 nan 0.000 0.447 385 T N 2.490 116.857 114.554 -0.311 0.000 2.916 385 T HA 0.450 4.883 4.350 0.138 0.000 0.292 385 T C 0.922 175.439 174.700 -0.304 0.000 1.055 385 T CA -0.722 61.282 62.100 -0.161 0.000 1.009 385 T CB 1.425 70.267 68.868 -0.042 0.000 1.118 385 T HN 0.651 nan 8.240 nan 0.000 0.497 386 I N -0.090 120.339 120.570 -0.236 0.000 2.194 386 I HA -0.207 4.046 4.170 0.138 0.000 0.246 386 I C 1.745 177.563 176.117 -0.498 0.000 1.093 386 I CA 1.818 62.867 61.300 -0.417 0.000 1.355 386 I CB -0.354 37.251 38.000 -0.659 0.000 1.046 386 I HN 0.676 nan 8.210 nan 0.000 0.413 387 Y N -0.333 119.936 120.300 -0.052 0.000 2.397 387 Y HA -0.067 4.566 4.550 0.138 0.000 0.292 387 Y C 1.827 177.700 175.900 -0.044 0.000 1.115 387 Y CA 0.661 58.752 58.100 -0.015 0.000 1.208 387 Y CB -0.075 38.386 38.460 0.002 0.000 1.046 387 Y HN 0.144 nan 8.280 nan 0.000 0.552 388 D N -1.757 118.624 120.400 -0.031 0.000 2.500 388 D HA 0.225 4.948 4.640 0.138 0.000 0.218 388 D C 1.568 177.724 176.300 -0.240 0.000 1.140 388 D CA 0.911 54.875 54.000 -0.060 0.000 0.830 388 D CB 0.577 41.374 40.800 -0.005 0.000 1.055 388 D HN 0.279 nan 8.370 nan 0.000 0.512 389 G N 1.586 110.002 108.800 -0.640 0.000 2.583 389 G HA2 -0.387 3.656 3.960 0.138 0.000 0.292 389 G HA3 -0.387 3.656 3.960 0.138 0.000 0.292 389 G C 0.746 175.098 174.900 -0.914 0.000 1.203 389 G CA 0.318 44.617 45.100 -1.334 0.000 0.987 389 G HN 0.215 nan 8.290 nan 0.000 0.554 390 F N 1.814 121.643 119.950 -0.202 0.000 2.558 390 F HA 0.192 4.801 4.527 0.137 0.000 0.298 390 F C 1.908 177.742 175.800 0.056 0.000 1.119 390 F CA 0.957 58.998 58.000 0.070 0.000 1.451 390 F CB 0.015 39.175 39.000 0.267 0.000 1.091 390 F HN 0.123 nan 8.300 nan 0.000 0.563 391 N N 1.956 120.779 118.700 0.206 0.000 3.245 391 N HA 0.143 4.965 4.740 0.138 0.000 0.296 391 N C -0.433 175.132 175.510 0.092 0.000 1.254 391 N CA 0.087 53.243 53.050 0.176 0.000 1.190 391 N CB -0.110 38.499 38.487 0.204 0.000 1.460 391 N HN 0.177 nan 8.380 nan 0.000 0.538 392 L N 1.586 122.859 121.223 0.083 0.000 2.513 392 L HA 0.065 4.488 4.340 0.138 0.000 0.272 392 L C 1.435 178.330 176.870 0.041 0.000 1.187 392 L CA -0.297 54.573 54.840 0.049 0.000 0.895 392 L CB 0.226 42.316 42.059 0.052 0.000 1.147 392 L HN 0.251 nan 8.230 nan 0.000 0.483 393 R N 3.714 124.233 120.500 0.032 0.000 2.756 393 R HA 0.013 4.436 4.340 0.138 0.000 0.264 393 R C 0.070 176.380 176.300 0.017 0.000 1.026 393 R CA -0.425 55.688 56.100 0.021 0.000 1.121 393 R CB 0.043 30.353 30.300 0.017 0.000 0.999 393 R HN 0.735 nan 8.270 nan 0.000 0.449 394 N N -0.645 118.061 118.700 0.010 0.000 2.725 394 N HA -0.190 4.633 4.740 0.138 0.000 0.249 394 N C -0.763 174.754 175.510 0.012 0.000 1.103 394 N CA 1.853 54.907 53.050 0.007 0.000 0.707 394 N CB -1.401 37.089 38.487 0.005 0.000 1.043 394 N HN 0.956 nan 8.380 nan 0.000 0.553 395 T N -5.016 109.547 114.554 0.016 0.000 2.812 395 T HA 0.421 4.854 4.350 0.138 0.000 0.294 395 T C 0.823 175.534 174.700 0.019 0.000 1.159 395 T CA -0.466 61.646 62.100 0.020 0.000 1.008 395 T CB 1.739 70.624 68.868 0.029 0.000 1.289 395 T HN -0.108 nan 8.240 nan 0.000 0.514 396 N N -0.230 118.482 118.700 0.020 0.000 2.364 396 N HA 0.011 4.834 4.740 0.138 0.000 0.183 396 N C 1.556 177.084 175.510 0.030 0.000 1.022 396 N CA 1.132 54.193 53.050 0.019 0.000 0.883 396 N CB -0.693 37.804 38.487 0.017 0.000 0.965 396 N HN 0.639 nan 8.380 nan 0.000 0.438 397 L N -0.754 120.496 121.223 0.045 0.000 2.465 397 L HA 0.047 4.470 4.340 0.138 0.000 0.224 397 L C 2.140 179.052 176.870 0.070 0.000 1.145 397 L CA 0.616 55.499 54.840 0.073 0.000 0.834 397 L CB -0.488 41.631 42.059 0.100 0.000 0.944 397 L HN 0.206 nan 8.230 nan 0.000 0.451 398 A N 0.417 123.260 122.820 0.038 0.000 1.968 398 A HA 0.201 4.604 4.320 0.138 0.000 0.217 398 A C 1.433 179.001 177.584 -0.026 0.000 1.169 398 A CA 0.912 52.960 52.037 0.019 0.000 0.638 398 A CB -0.240 18.765 19.000 0.007 0.000 0.812 398 A HN 0.314 nan 8.150 nan 0.000 0.446 399 A N -0.955 121.844 122.820 -0.034 0.000 2.304 399 A HA 0.514 4.917 4.320 0.138 0.000 0.301 399 A C 0.513 178.028 177.584 -0.114 0.000 1.132 399 A CA 0.023 52.008 52.037 -0.086 0.000 0.819 399 A CB -0.344 18.626 19.000 -0.050 0.000 1.094 399 A HN 0.627 nan 8.150 nan 0.000 0.492 400 N N -0.210 118.332 118.700 -0.263 0.000 2.714 400 N HA -0.232 4.590 4.740 0.138 0.000 0.250 400 N C -0.660 174.809 175.510 -0.068 0.000 1.117 400 N CA 0.777 53.685 53.050 -0.236 0.000 0.719 400 N CB -1.636 36.841 38.487 -0.017 0.000 1.081 400 N HN 0.850 nan 8.380 nan 0.000 0.557 401 F N -2.934 117.094 119.950 0.130 0.000 3.093 401 F HA -0.291 4.319 4.527 0.139 0.000 0.287 401 F C 1.251 177.199 175.800 0.246 0.000 0.882 401 F CA 0.452 58.564 58.000 0.187 0.000 1.063 401 F CB -2.105 36.990 39.000 0.160 0.000 1.097 401 F HN 0.290 nan 8.300 nan 0.000 0.604 402 N N 0.779 119.624 118.700 0.241 0.000 2.223 402 N HA -0.095 4.728 4.740 0.138 0.000 0.185 402 N C 2.189 177.789 175.510 0.150 0.000 1.016 402 N CA 1.340 54.491 53.050 0.168 0.000 0.863 402 N CB -0.500 38.039 38.487 0.087 0.000 0.983 402 N HN 0.622 nan 8.380 nan 0.000 0.429 403 G N 0.453 109.376 108.800 0.205 0.000 2.448 403 G HA2 -0.231 3.812 3.960 0.138 0.000 0.219 403 G HA3 -0.231 3.812 3.960 0.138 0.000 0.219 403 G C 1.362 176.394 174.900 0.219 0.000 1.127 403 G CA 0.403 45.648 45.100 0.241 0.000 0.766 403 G HN 0.395 nan 8.290 nan 0.000 0.552 404 Q N -0.299 119.639 119.800 0.230 0.000 2.425 404 Q HA 0.060 4.482 4.340 0.138 0.000 0.204 404 Q C 0.534 176.385 176.000 -0.249 0.000 0.933 404 Q CA -0.370 55.476 55.803 0.071 0.000 0.939 404 Q CB 0.214 29.153 28.738 0.334 0.000 1.044 404 Q HN 0.288 nan 8.270 nan 0.000 0.513 405 N N 1.409 119.966 118.700 -0.239 0.000 2.402 405 N HA -0.034 4.789 4.740 0.138 0.000 0.252 405 N C 0.698 175.856 175.510 -0.587 0.000 1.118 405 N CA 0.334 52.976 53.050 -0.680 0.000 0.945 405 N CB 1.188 39.412 38.487 -0.438 0.000 1.147 405 N HN 0.120 nan 8.380 nan 0.000 0.495 406 T N 0.518 114.579 114.554 -0.822 0.000 3.072 406 T HA -0.002 4.431 4.350 0.138 0.000 0.266 406 T C 1.030 175.522 174.700 -0.346 0.000 1.127 406 T CA 0.941 62.597 62.100 -0.740 0.000 1.107 406 T CB 0.047 68.261 68.868 -1.090 0.000 0.910 406 T HN 0.532 nan 8.240 nan 0.000 0.513 407 E N 0.672 120.673 120.200 -0.332 0.000 2.060 407 E HA 0.166 4.598 4.350 0.138 0.000 0.189 407 E C 2.067 178.588 176.600 -0.132 0.000 0.974 407 E CA 0.693 56.977 56.400 -0.195 0.000 0.808 407 E CB -0.047 29.535 29.700 -0.196 0.000 0.768 407 E HN 0.490 nan 8.360 nan 0.000 0.453 408 I N 1.300 121.783 120.570 -0.145 0.000 2.233 408 I HA -0.154 4.099 4.170 0.138 0.000 0.243 408 I C 1.480 177.575 176.117 -0.035 0.000 1.093 408 I CA 0.663 61.919 61.300 -0.074 0.000 1.380 408 I CB -0.018 37.946 38.000 -0.060 0.000 1.067 408 I HN -0.005 nan 8.210 nan 0.000 0.413 409 N N 1.663 120.350 118.700 -0.022 0.000 2.994 409 N HA -0.013 4.810 4.740 0.138 0.000 0.306 409 N C 0.694 176.249 175.510 0.076 0.000 1.348 409 N CA -0.093 52.985 53.050 0.045 0.000 1.109 409 N CB -0.619 37.938 38.487 0.116 0.000 1.415 409 N HN 0.335 nan 8.380 nan 0.000 0.529 410 N N 0.088 118.801 118.700 0.022 0.000 2.381 410 N HA -0.200 4.622 4.740 0.138 0.000 0.182 410 N C 1.714 177.232 175.510 0.014 0.000 1.025 410 N CA 1.176 54.245 53.050 0.032 0.000 0.888 410 N CB -0.401 38.084 38.487 -0.004 0.000 0.965 410 N HN 0.499 nan 8.380 nan 0.000 0.438 411 M N -1.508 118.078 119.600 -0.022 0.000 2.549 411 M HA 0.106 4.668 4.480 0.138 0.000 0.260 411 M C 0.689 176.907 176.300 -0.137 0.000 1.076 411 M CA 1.304 56.571 55.300 -0.054 0.000 1.090 411 M CB -0.060 32.517 32.600 -0.038 0.000 1.418 411 M HN 0.053 nan 8.290 nan 0.000 0.486 412 N N -0.099 118.438 118.700 -0.272 0.000 2.280 412 N HA 0.199 5.022 4.740 0.138 0.000 0.192 412 N C -1.075 173.795 175.510 -1.068 0.000 1.109 412 N CA 0.321 52.980 53.050 -0.651 0.000 0.855 412 N CB 0.533 38.514 38.487 -0.842 0.000 0.974 412 N HN 0.290 nan 8.380 nan 0.000 0.482 413 F N -0.287 119.562 119.950 -0.169 0.000 2.561 413 F HA 0.320 4.929 4.527 0.138 0.000 0.313 413 F C -0.176 175.624 175.800 -0.001 0.000 1.126 413 F CA -0.756 57.139 58.000 -0.175 0.000 0.918 413 F CB 1.931 40.592 39.000 -0.565 0.000 1.199 413 F HN -0.385 nan 8.300 nan 0.000 0.444 414 T N 2.338 117.048 114.554 0.259 0.000 2.809 414 T HA 0.262 4.695 4.350 0.138 0.000 0.284 414 T C -0.588 174.264 174.700 0.253 0.000 0.992 414 T CA -0.924 61.300 62.100 0.206 0.000 0.957 414 T CB 1.397 70.308 68.868 0.072 0.000 0.942 414 T HN 0.478 nan 8.240 nan 0.000 0.439 415 K N 3.723 124.234 120.400 0.185 0.000 2.349 415 K HA 0.295 4.697 4.320 0.138 0.000 0.288 415 K C 0.499 176.989 176.600 -0.183 0.000 1.058 415 K CA -0.304 55.890 56.287 -0.155 0.000 0.953 415 K CB 0.348 32.710 32.500 -0.230 0.000 0.997 415 K HN 0.558 nan 8.250 nan 0.000 0.477 416 L N 3.215 124.266 121.223 -0.287 0.000 2.253 416 L HA 0.166 4.589 4.340 0.138 0.000 0.205 416 L C 0.632 177.375 176.870 -0.212 0.000 1.078 416 L CA 0.419 55.118 54.840 -0.234 0.000 0.805 416 L CB 0.112 41.915 42.059 -0.425 0.000 0.963 416 L HN 0.575 nan 8.230 nan 0.000 0.459 417 K N 0.021 120.202 120.400 -0.365 0.000 2.557 417 K HA 0.253 4.655 4.320 0.138 0.000 0.257 417 K C -1.393 174.828 176.600 -0.632 0.000 0.933 417 K CA -0.605 55.481 56.287 -0.335 0.000 0.820 417 K CB 1.717 34.137 32.500 -0.133 0.000 1.330 417 K HN -0.154 nan 8.250 nan 0.000 0.432 418 N N 3.525 121.956 118.700 -0.449 0.000 2.455 418 N HA 0.229 5.052 4.740 0.138 0.000 0.280 418 N C 0.079 175.374 175.510 -0.358 0.000 1.055 418 N CA -0.082 52.689 53.050 -0.466 0.000 0.961 418 N CB 0.558 38.893 38.487 -0.253 0.000 1.121 418 N HN 0.413 nan 8.380 nan 0.000 0.476 419 F N -0.327 119.485 119.950 -0.230 0.000 2.505 419 F HA 0.116 4.727 4.527 0.140 0.000 0.289 419 F C 1.478 177.092 175.800 -0.310 0.000 1.101 419 F CA -0.035 57.762 58.000 -0.338 0.000 1.446 419 F CB -0.748 38.053 39.000 -0.331 0.000 1.123 419 F HN 0.158 nan 8.300 nan 0.000 0.564 420 T N 0.687 115.282 114.554 0.068 0.000 2.908 420 T HA 0.349 4.782 4.350 0.138 0.000 0.301 420 T C 1.323 176.016 174.700 -0.012 0.000 1.019 420 T CA 1.228 63.384 62.100 0.092 0.000 1.152 420 T CB 0.225 69.123 68.868 0.050 0.000 0.966 420 T HN 0.638 nan 8.240 nan 0.000 0.540 421 G N 2.254 111.056 108.800 0.003 0.000 2.217 421 G HA2 -0.224 3.818 3.960 0.138 0.000 0.246 421 G HA3 -0.224 3.818 3.960 0.138 0.000 0.246 421 G C 0.745 175.598 174.900 -0.077 0.000 0.990 421 G CA 0.159 45.237 45.100 -0.037 0.000 0.627 421 G HN 0.655 nan 8.290 nan 0.000 0.522 422 L N -0.183 120.932 121.223 -0.180 0.000 2.554 422 L HA 0.427 4.849 4.340 0.138 0.000 0.225 422 L C 1.414 178.126 176.870 -0.263 0.000 1.104 422 L CA -0.308 54.385 54.840 -0.245 0.000 0.866 422 L CB -0.127 41.741 42.059 -0.319 0.000 1.047 422 L HN 0.149 nan 8.230 nan 0.000 0.468 423 F N 0.000 119.903 119.950 -0.078 0.000 2.286 423 F HA 0.000 4.610 4.527 0.138 0.000 0.279 423 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 423 F CB 0.000 38.892 39.000 -0.179 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574