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 2ch2_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTPPPASLRN PLIIPEKIMM GPGPSNCSKR VLTAMTNTVL SNFHAELFRT DATA SEQUENCE MDEVKDGLRY IFQTENRATM CVSGSAHAGM EAMLSNLLEE GDRVLIAVNG DATA SEQUENCE IWAERAVEMS ERYGADVRTI EGPPDRPFSL ETLARAIELH QPKCLFLTHG DATA SEQUENCE DSSSGLLQPL EGVGQICHQH DCLLIVDAVA SLCGVPFYMD KWEIDAVYTG DATA SEQUENCE AQXVLGAPPG ITPISISPKA LDVIRNRRTK SKVFYWDLLL LGNYWGCYDE DATA SEQUENCE PKRYHHTVAS NLIFALREAL AQIAEEGLEN QIKRRIECAQ ILYEGLGKMG DATA SEQUENCE LDIFVKDPRH RLPTVTGIMI PKGVDWWKVS QYAMNNFSLE VQGGLGPTFG DATA SEQUENCE KAWRVGIMGE CSTVQKIQFY LYGFKESLKA THPDYIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 4 T N 1.302 115.959 114.554 0.171 0.000 2.871 4 T HA 0.280 4.630 4.350 0.000 0.000 0.296 4 T C -1.818 172.938 174.700 0.094 0.000 0.998 4 T CA -0.986 61.175 62.100 0.100 0.000 1.162 4 T CB 0.336 69.242 68.868 0.064 0.000 0.947 4 T HN 0.146 nan 8.240 nan 0.000 0.536 5 P HA 0.101 nan 4.420 nan 0.000 0.267 5 P C -1.941 175.379 177.300 0.034 0.000 1.175 5 P CA -0.724 62.406 63.100 0.049 0.000 0.763 5 P CB -0.354 31.367 31.700 0.036 0.000 0.795 6 P HA 0.143 nan 4.420 nan 0.000 0.269 6 P C -2.356 174.949 177.300 0.009 0.000 1.209 6 P CA -0.854 62.249 63.100 0.005 0.000 0.776 6 P CB -0.589 31.108 31.700 -0.005 0.000 0.876 7 P HA 0.206 nan 4.420 nan 0.000 0.282 7 P C 0.350 177.655 177.300 0.008 0.000 1.249 7 P CA -0.446 62.660 63.100 0.010 0.000 0.806 7 P CB 1.030 32.736 31.700 0.010 0.000 0.984 8 A N 2.566 125.392 122.820 0.009 0.000 1.898 8 A HA -0.149 4.171 4.320 0.000 0.000 0.216 8 A C 2.197 179.786 177.584 0.009 0.000 1.181 8 A CA 1.940 53.983 52.037 0.009 0.000 0.620 8 A CB -1.582 17.424 19.000 0.010 0.000 0.819 8 A HN 0.672 nan 8.150 nan 0.000 0.442 9 S N 0.468 116.174 115.700 0.010 0.000 2.407 9 S HA -0.163 4.307 4.470 0.000 0.000 0.235 9 S C 1.579 176.185 174.600 0.011 0.000 1.036 9 S CA 1.624 59.831 58.200 0.012 0.000 1.013 9 S CB -0.829 62.379 63.200 0.013 0.000 0.820 9 S HN 0.458 nan 8.310 nan 0.000 0.476 10 L N 0.307 121.535 121.223 0.009 0.000 2.622 10 L HA 0.166 4.506 4.340 0.000 0.000 0.233 10 L C 2.805 179.678 176.870 0.006 0.000 1.156 10 L CA 0.394 55.238 54.840 0.007 0.000 0.866 10 L CB -0.347 41.715 42.059 0.004 0.000 0.980 10 L HN 0.287 nan 8.230 nan 0.000 0.448 11 R N -0.385 120.119 120.500 0.007 0.000 2.210 11 R HA 0.049 4.390 4.340 0.000 0.000 0.203 11 R C 0.291 176.595 176.300 0.007 0.000 1.010 11 R CA -0.013 56.090 56.100 0.006 0.000 1.008 11 R CB 0.236 30.539 30.300 0.005 0.000 0.923 11 R HN 0.381 nan 8.270 nan 0.000 0.469 12 N N 1.890 120.595 118.700 0.008 0.000 2.508 12 N HA 0.123 4.863 4.740 0.000 0.000 0.264 12 N C -2.305 173.211 175.510 0.010 0.000 1.216 12 N CA -0.937 52.119 53.050 0.009 0.000 0.943 12 N CB 0.111 38.604 38.487 0.011 0.000 1.113 12 N HN -0.060 nan 8.380 nan 0.000 0.447 13 P HA 0.075 nan 4.420 nan 0.000 0.270 13 P C -0.254 177.055 177.300 0.014 0.000 1.223 13 P CA -0.514 62.593 63.100 0.011 0.000 0.785 13 P CB 0.484 32.190 31.700 0.010 0.000 0.923 14 L N 2.698 123.930 121.223 0.016 0.000 2.281 14 L HA 0.369 4.709 4.340 0.000 0.000 0.285 14 L C -0.800 176.081 176.870 0.019 0.000 1.074 14 L CA 0.301 55.152 54.840 0.019 0.000 0.817 14 L CB -0.420 41.651 42.059 0.021 0.000 1.168 14 L HN 0.205 nan 8.230 nan 0.000 0.434 15 I N 6.677 127.259 120.570 0.020 0.000 2.410 15 I HA 0.370 4.540 4.170 0.000 0.000 0.286 15 I C -0.866 175.266 176.117 0.024 0.000 1.009 15 I CA -0.429 60.883 61.300 0.020 0.000 1.111 15 I CB 1.522 39.532 38.000 0.017 0.000 1.262 15 I HN 0.390 nan 8.210 nan 0.000 0.443 16 I N 7.781 128.367 120.570 0.026 0.000 2.389 16 I HA 0.406 4.576 4.170 0.000 0.000 0.288 16 I C -1.803 174.331 176.117 0.029 0.000 0.999 16 I CA -2.006 59.312 61.300 0.031 0.000 1.129 16 I CB 0.965 38.986 38.000 0.035 0.000 1.288 16 I HN 0.381 nan 8.210 nan 0.000 0.444 17 P HA 0.342 nan 4.420 nan 0.000 0.276 17 P C -0.352 176.968 177.300 0.033 0.000 1.244 17 P CA -0.467 62.649 63.100 0.027 0.000 0.801 17 P CB 1.282 32.998 31.700 0.026 0.000 1.006 18 E N 0.791 121.008 120.200 0.029 0.000 2.366 18 E HA 0.224 4.574 4.350 0.000 0.000 0.266 18 E C -0.228 176.399 176.600 0.045 0.000 1.051 18 E CA -0.062 56.358 56.400 0.033 0.000 0.884 18 E CB 0.615 30.329 29.700 0.023 0.000 1.006 18 E HN 0.278 nan 8.360 nan 0.000 0.417 19 K N 2.316 122.750 120.400 0.057 0.000 2.502 19 K HA 0.403 4.723 4.320 0.000 0.000 0.257 19 K C -0.888 175.767 176.600 0.092 0.000 0.938 19 K CA -0.715 55.620 56.287 0.080 0.000 0.819 19 K CB 1.736 34.286 32.500 0.085 0.000 1.333 19 K HN 0.404 nan 8.250 nan 0.000 0.434 20 I N 3.542 124.190 120.570 0.130 0.000 2.278 20 I HA 0.118 4.288 4.170 0.000 0.000 0.296 20 I C -0.013 176.206 176.117 0.169 0.000 1.121 20 I CA -0.197 61.195 61.300 0.154 0.000 1.267 20 I CB 0.272 38.406 38.000 0.223 0.000 1.447 20 I HN 0.343 nan 8.210 nan 0.000 0.509 21 M N 7.793 127.471 119.600 0.130 0.000 3.011 21 M HA 0.237 4.717 4.480 0.000 0.000 0.292 21 M C 0.147 176.521 176.300 0.124 0.000 1.440 21 M CA 0.585 55.961 55.300 0.126 0.000 1.552 21 M CB -0.116 32.542 32.600 0.096 0.000 1.187 21 M HN 0.606 nan 8.290 nan 0.000 0.520 22 M N 0.822 120.524 119.600 0.169 0.000 2.778 22 M HA 0.267 4.748 4.480 0.000 0.000 0.359 22 M C 0.920 177.291 176.300 0.118 0.000 1.216 22 M CA -0.295 55.081 55.300 0.127 0.000 0.935 22 M CB 0.575 33.280 32.600 0.175 0.000 1.330 22 M HN 0.573 nan 8.290 nan 0.000 0.516 23 G N 1.236 110.118 108.800 0.138 0.000 2.543 23 G HA2 0.385 4.345 3.960 0.000 0.000 0.290 23 G HA3 0.385 4.345 3.960 0.000 0.000 0.290 23 G C -2.369 172.580 174.900 0.082 0.000 1.310 23 G CA -0.931 44.248 45.100 0.132 0.000 1.025 23 G HN 0.111 nan 8.290 nan 0.000 0.502 24 P HA 0.277 nan 4.420 nan 0.000 0.243 24 P C 0.271 177.618 177.300 0.079 0.000 1.668 24 P CA 0.453 63.595 63.100 0.070 0.000 0.898 24 P CB 0.070 31.823 31.700 0.087 0.000 1.637 25 G N 1.112 109.960 108.800 0.080 0.000 2.627 25 G HA2 0.037 3.997 3.960 0.000 0.000 0.680 25 G HA3 0.037 3.997 3.960 0.000 0.000 0.680 25 G C -3.299 171.662 174.900 0.102 0.000 1.341 25 G CA -1.005 44.142 45.100 0.078 0.000 0.835 25 G HN 0.022 nan 8.290 nan 0.000 0.643 26 P HA 0.524 nan 4.420 nan 0.000 0.274 26 P C 0.421 177.760 177.300 0.065 0.000 1.237 26 P CA -0.083 63.059 63.100 0.070 0.000 0.793 26 P CB 1.373 33.117 31.700 0.072 0.000 0.977 27 S N 0.653 116.381 115.700 0.048 0.000 2.730 27 S HA 0.343 4.813 4.470 0.000 0.000 0.284 27 S C 0.012 174.638 174.600 0.043 0.000 1.153 27 S CA -0.884 57.342 58.200 0.043 0.000 0.995 27 S CB 0.108 63.322 63.200 0.023 0.000 1.058 27 S HN 0.392 nan 8.310 nan 0.000 0.552 28 N N -0.067 118.658 118.700 0.041 0.000 2.470 28 N HA 0.312 5.052 4.740 0.000 0.000 0.268 28 N C -0.788 174.740 175.510 0.029 0.000 1.136 28 N CA -0.306 52.767 53.050 0.038 0.000 0.961 28 N CB 0.240 38.750 38.487 0.038 0.000 1.067 28 N HN 0.524 nan 8.380 nan 0.000 0.468 29 C N 1.923 121.241 119.300 0.031 0.000 2.536 29 C HA 0.288 4.748 4.460 0.000 0.000 0.396 29 C C 1.170 176.174 174.990 0.023 0.000 1.279 29 C CA -1.033 58.001 59.018 0.027 0.000 2.148 29 C CB -0.155 27.605 27.740 0.033 0.000 2.584 29 C HN 0.787 nan 8.230 nan 0.000 0.579 30 S N 2.953 118.665 115.700 0.019 0.000 2.566 30 S HA 0.027 4.497 4.470 0.000 0.000 0.280 30 S C 1.251 175.862 174.600 0.018 0.000 1.343 30 S CA -0.174 58.035 58.200 0.015 0.000 1.036 30 S CB 0.494 63.702 63.200 0.012 0.000 0.866 30 S HN 0.898 nan 8.310 nan 0.000 0.526 31 K N 1.719 122.127 120.400 0.013 0.000 2.113 31 K HA -0.255 4.065 4.320 0.000 0.000 0.208 31 K C 2.248 178.858 176.600 0.017 0.000 1.047 31 K CA 1.762 58.058 56.287 0.014 0.000 0.928 31 K CB -0.301 32.204 32.500 0.008 0.000 0.716 31 K HN 0.810 nan 8.250 nan 0.000 0.446 32 R N 0.483 120.992 120.500 0.014 0.000 2.075 32 R HA -0.088 4.252 4.340 0.000 0.000 0.232 32 R C 2.188 178.504 176.300 0.027 0.000 1.126 32 R CA 1.339 57.448 56.100 0.015 0.000 0.963 32 R CB -0.152 30.154 30.300 0.011 0.000 0.858 32 R HN 0.084 nan 8.270 nan 0.000 0.435 33 V N 1.507 121.440 119.914 0.032 0.000 2.307 33 V HA -0.235 3.885 4.120 0.000 0.000 0.245 33 V C 2.446 178.573 176.094 0.055 0.000 1.045 33 V CA 1.673 64.001 62.300 0.046 0.000 1.024 33 V CB -0.380 31.467 31.823 0.040 0.000 0.651 33 V HN 0.331 nan 8.190 nan 0.000 0.449 34 L N 0.511 121.761 121.223 0.045 0.000 2.012 34 L HA -0.212 4.128 4.340 0.000 0.000 0.210 34 L C 2.799 179.700 176.870 0.052 0.000 1.073 34 L CA 2.322 57.191 54.840 0.049 0.000 0.748 34 L CB -1.088 40.994 42.059 0.039 0.000 0.891 34 L HN 0.603 nan 8.230 nan 0.000 0.431 35 T N -2.819 111.759 114.554 0.040 0.000 2.995 35 T HA -0.041 4.309 4.350 0.000 0.000 0.269 35 T C 1.835 176.562 174.700 0.046 0.000 1.091 35 T CA 0.731 62.853 62.100 0.036 0.000 1.128 35 T CB -0.246 68.633 68.868 0.018 0.000 0.891 35 T HN 0.303 nan 8.240 nan 0.000 0.492 36 A N 1.458 124.313 122.820 0.059 0.000 2.131 36 A HA 0.120 4.440 4.320 0.000 0.000 0.220 36 A C 2.377 180.068 177.584 0.179 0.000 1.158 36 A CA 1.343 53.431 52.037 0.084 0.000 0.665 36 A CB -0.865 18.202 19.000 0.112 0.000 0.795 36 A HN 0.607 nan 8.150 nan 0.000 0.460 37 M N -0.330 119.366 119.600 0.159 0.000 2.394 37 M HA -0.082 4.399 4.480 0.000 0.000 0.264 37 M C 1.961 178.367 176.300 0.176 0.000 1.073 37 M CA 1.594 57.007 55.300 0.189 0.000 1.111 37 M CB -0.348 32.324 32.600 0.120 0.000 1.401 37 M HN 0.633 nan 8.290 nan 0.000 0.448 38 T N -2.322 112.300 114.554 0.113 0.000 3.148 38 T HA 0.103 4.453 4.350 0.000 0.000 0.253 38 T C 0.682 175.422 174.700 0.067 0.000 1.134 38 T CA -0.208 61.940 62.100 0.080 0.000 1.051 38 T CB -0.383 68.513 68.868 0.045 0.000 0.959 38 T HN 0.194 nan 8.240 nan 0.000 0.525 39 N N 2.572 121.311 118.700 0.065 0.000 2.415 39 N HA 0.088 4.828 4.740 0.000 0.000 0.248 39 N C -0.161 175.414 175.510 0.108 0.000 1.271 39 N CA 0.254 53.283 53.050 -0.036 0.000 0.913 39 N CB 0.676 38.933 38.487 -0.383 0.000 1.129 39 N HN 0.292 nan 8.380 nan 0.000 0.444 40 T N 0.768 115.350 114.554 0.047 0.000 2.866 40 T HA 0.023 4.373 4.350 0.000 0.000 0.293 40 T C 0.639 175.494 174.700 0.258 0.000 1.005 40 T CA -0.298 61.870 62.100 0.112 0.000 1.162 40 T CB 0.125 69.025 68.868 0.053 0.000 0.968 40 T HN 0.111 nan 8.240 nan 0.000 0.530 41 V N 5.548 125.585 119.914 0.206 0.000 2.599 41 V HA 0.125 4.245 4.120 0.000 0.000 0.300 41 V C 0.562 176.763 176.094 0.179 0.000 1.034 41 V CA 0.055 62.463 62.300 0.180 0.000 1.115 41 V CB -0.228 31.655 31.823 0.099 0.000 0.934 41 V HN 0.636 nan 8.190 nan 0.000 0.485 42 L N 3.739 125.072 121.223 0.183 0.000 2.330 42 L HA 0.507 4.847 4.340 0.000 0.000 0.271 42 L C 0.572 177.470 176.870 0.047 0.000 1.013 42 L CA -0.359 54.625 54.840 0.241 0.000 0.816 42 L CB 1.899 44.139 42.059 0.301 0.000 1.287 42 L HN 0.680 nan 8.230 nan 0.000 0.435 43 S N 0.702 116.311 115.700 -0.152 0.000 2.572 43 S HA 0.031 4.501 4.470 0.000 0.000 0.279 43 S C 1.005 175.423 174.600 -0.303 0.000 1.341 43 S CA -0.198 57.764 58.200 -0.396 0.000 1.043 43 S CB 0.288 62.981 63.200 -0.846 0.000 0.887 43 S HN 0.706 nan 8.310 nan 0.000 0.516 44 N N 2.114 120.731 118.700 -0.139 0.000 2.334 44 N HA -0.092 4.648 4.740 0.000 0.000 0.187 44 N C 0.255 175.577 175.510 -0.314 0.000 1.016 44 N CA 1.408 54.404 53.050 -0.091 0.000 0.879 44 N CB -0.203 38.340 38.487 0.093 0.000 0.965 44 N HN 0.619 nan 8.380 nan 0.000 0.438 45 F N -0.267 119.499 119.950 -0.307 0.000 2.654 45 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 45 F C 0.305 175.924 175.800 -0.302 0.000 1.099 45 F CA -0.477 57.340 58.000 -0.305 0.000 1.270 45 F CB -0.004 39.023 39.000 0.045 0.000 1.024 45 F HN -0.021 nan 8.300 nan 0.000 0.548 46 H N 0.207 119.140 119.070 -0.228 0.000 2.886 46 H HA 0.212 4.768 4.556 -0.000 0.000 0.329 46 H C 1.433 176.628 175.328 -0.223 0.000 1.044 46 H CA 0.121 56.080 56.048 -0.148 0.000 1.456 46 H CB 1.062 30.765 29.762 -0.098 0.000 1.464 46 H HN 0.246 nan 8.280 nan 0.000 0.573 47 A N 4.075 126.953 122.820 0.097 0.000 1.948 47 A HA -0.231 4.089 4.320 0.000 0.000 0.220 47 A C 2.093 179.709 177.584 0.054 0.000 1.177 47 A CA 1.880 53.984 52.037 0.113 0.000 0.636 47 A CB -0.194 18.873 19.000 0.111 0.000 0.815 47 A HN 0.751 nan 8.150 nan 0.000 0.449 48 E N -0.772 119.438 120.200 0.017 0.000 2.152 48 E HA -0.093 4.258 4.350 0.000 0.000 0.192 48 E C 1.832 178.455 176.600 0.038 0.000 0.983 48 E CA 0.943 57.352 56.400 0.016 0.000 0.818 48 E CB -0.245 29.445 29.700 -0.017 0.000 0.758 48 E HN 0.534 nan 8.360 nan 0.000 0.467 49 L N -0.189 121.026 121.223 -0.014 0.000 2.056 49 L HA -0.046 4.294 4.340 0.000 0.000 0.207 49 L C 1.783 178.567 176.870 -0.144 0.000 1.078 49 L CA 1.607 56.401 54.840 -0.078 0.000 0.749 49 L CB -0.401 41.529 42.059 -0.214 0.000 0.901 49 L HN 0.119 nan 8.230 nan 0.000 0.433 50 F N -0.286 119.583 119.950 -0.136 0.000 2.102 50 F HA -0.237 4.291 4.527 0.001 0.000 0.298 50 F C 2.785 178.503 175.800 -0.138 0.000 1.105 50 F CA 1.239 59.106 58.000 -0.221 0.000 1.239 50 F CB -0.347 38.526 39.000 -0.211 0.000 0.991 50 F HN 0.073 nan 8.300 nan 0.000 0.474 51 R N 0.375 120.945 120.500 0.116 0.000 2.096 51 R HA -0.174 4.166 4.340 0.000 0.000 0.240 51 R C 1.979 178.312 176.300 0.054 0.000 1.139 51 R CA 2.169 58.308 56.100 0.066 0.000 0.952 51 R CB -0.591 29.739 30.300 0.049 0.000 0.854 51 R HN 0.162 nan 8.270 nan 0.000 0.436 52 T N 0.839 115.432 114.554 0.065 0.000 2.812 52 T HA -0.089 4.261 4.350 0.000 0.000 0.264 52 T C 1.811 176.556 174.700 0.074 0.000 1.042 52 T CA 1.515 63.671 62.100 0.093 0.000 1.140 52 T CB -0.087 68.895 68.868 0.190 0.000 0.870 52 T HN 0.247 nan 8.240 nan 0.000 0.445 53 M N 1.048 120.646 119.600 -0.004 0.000 2.202 53 M HA -0.123 4.357 4.480 0.000 0.000 0.262 53 M C 1.817 178.173 176.300 0.093 0.000 1.063 53 M CA 1.320 56.586 55.300 -0.057 0.000 1.097 53 M CB -0.311 32.037 32.600 -0.419 0.000 1.382 53 M HN 0.088 nan 8.290 nan 0.000 0.413 54 D N 0.146 120.577 120.400 0.052 0.000 2.123 54 D HA -0.109 4.531 4.640 0.000 0.000 0.200 54 D C 1.826 178.169 176.300 0.073 0.000 0.976 54 D CA 1.127 55.163 54.000 0.060 0.000 0.831 54 D CB -0.233 40.580 40.800 0.021 0.000 0.974 54 D HN 0.437 nan 8.370 nan 0.000 0.469 55 E N 0.334 120.574 120.200 0.066 0.000 2.118 55 E HA -0.126 4.224 4.350 0.000 0.000 0.195 55 E C 2.220 178.868 176.600 0.080 0.000 0.992 55 E CA 0.606 57.042 56.400 0.059 0.000 0.804 55 E CB 0.095 29.826 29.700 0.052 0.000 0.741 55 E HN 0.074 nan 8.360 nan 0.000 0.458 56 V N 1.538 121.526 119.914 0.124 0.000 2.307 56 V HA -0.260 3.860 4.120 0.000 0.000 0.245 56 V C 2.134 178.306 176.094 0.130 0.000 1.045 56 V CA 1.736 64.124 62.300 0.146 0.000 1.024 56 V CB -0.347 31.622 31.823 0.244 0.000 0.651 56 V HN 0.200 nan 8.190 nan 0.000 0.449 57 K N -0.258 120.244 120.400 0.171 0.000 2.063 57 K HA -0.211 4.109 4.320 0.000 0.000 0.208 57 K C 1.896 178.545 176.600 0.081 0.000 1.048 57 K CA 1.769 58.129 56.287 0.122 0.000 0.928 57 K CB -0.372 32.212 32.500 0.140 0.000 0.713 57 K HN 0.483 nan 8.250 nan 0.000 0.442 58 D N 0.185 120.627 120.400 0.071 0.000 2.097 58 D HA -0.122 4.518 4.640 0.000 0.000 0.195 58 D C 2.018 178.358 176.300 0.066 0.000 0.989 58 D CA 1.472 55.505 54.000 0.056 0.000 0.827 58 D CB -0.592 40.227 40.800 0.031 0.000 0.966 58 D HN 0.352 nan 8.370 nan 0.000 0.456 59 G N 0.624 109.458 108.800 0.055 0.000 2.450 59 G HA2 -0.211 3.750 3.960 0.000 0.000 0.220 59 G HA3 -0.211 3.750 3.960 0.000 0.000 0.220 59 G C 1.570 176.482 174.900 0.020 0.000 1.130 59 G CA 0.316 45.454 45.100 0.063 0.000 0.760 59 G HN 0.146 nan 8.290 nan 0.000 0.557 60 L N 0.273 121.479 121.223 -0.029 0.000 2.093 60 L HA 0.107 4.447 4.340 0.000 0.000 0.208 60 L C 2.903 179.750 176.870 -0.038 0.000 1.085 60 L CA 1.220 55.971 54.840 -0.148 0.000 0.755 60 L CB -0.793 41.235 42.059 -0.052 0.000 0.904 60 L HN 0.171 nan 8.230 nan 0.000 0.435 61 R N -2.275 118.278 120.500 0.089 0.000 2.096 61 R HA -0.218 4.122 4.340 0.000 0.000 0.235 61 R C 2.202 178.585 176.300 0.139 0.000 1.127 61 R CA 1.324 57.508 56.100 0.139 0.000 0.968 61 R CB -0.472 29.898 30.300 0.118 0.000 0.861 61 R HN 0.267 nan 8.270 nan 0.000 0.440 62 Y N 2.061 122.348 120.300 -0.022 0.000 2.089 62 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 62 Y C 2.052 177.906 175.900 -0.076 0.000 1.139 62 Y CA 1.742 59.820 58.100 -0.038 0.000 1.123 62 Y CB -0.415 38.018 38.460 -0.045 0.000 0.980 62 Y HN 0.038 nan 8.280 nan 0.000 0.493 63 I N -2.886 117.513 120.570 -0.285 0.000 2.315 63 I HA -0.225 3.945 4.170 0.000 0.000 0.248 63 I C 1.917 177.824 176.117 -0.349 0.000 1.117 63 I CA 1.648 62.675 61.300 -0.454 0.000 1.404 63 I CB -1.016 36.716 38.000 -0.447 0.000 1.071 63 I HN 0.108 nan 8.210 nan 0.000 0.419 64 F N 1.105 120.966 119.950 -0.148 0.000 2.502 64 F HA 0.040 4.567 4.527 0.000 0.000 0.298 64 F C 0.769 176.587 175.800 0.031 0.000 1.111 64 F CA 0.046 58.003 58.000 -0.072 0.000 1.445 64 F CB 0.063 39.039 39.000 -0.039 0.000 1.081 64 F HN 0.149 nan 8.300 nan 0.000 0.558 65 Q N 1.285 121.149 119.800 0.107 0.000 2.457 65 Q HA -0.208 4.132 4.340 0.000 0.000 0.333 65 Q C -0.103 175.956 176.000 0.097 0.000 1.448 65 Q CA 1.081 56.920 55.803 0.060 0.000 0.891 65 Q CB -1.927 26.802 28.738 -0.014 0.000 1.142 65 Q HN 0.377 nan 8.270 nan 0.000 0.375 66 T N -2.008 112.621 114.554 0.125 0.000 2.883 66 T HA 0.479 4.829 4.350 0.000 0.000 0.296 66 T C 0.327 175.075 174.700 0.081 0.000 1.117 66 T CA -0.415 61.740 62.100 0.093 0.000 1.006 66 T CB 1.449 70.374 68.868 0.095 0.000 1.191 66 T HN 0.245 nan 8.240 nan 0.000 0.508 67 E N 0.949 121.181 120.200 0.054 0.000 2.501 67 E HA 0.209 4.559 4.350 0.000 0.000 0.201 67 E C -0.218 176.405 176.600 0.039 0.000 1.016 67 E CA -0.391 56.037 56.400 0.047 0.000 0.920 67 E CB 0.270 29.991 29.700 0.034 0.000 1.023 67 E HN 0.423 nan 8.360 nan 0.000 0.474 68 N N 1.629 120.352 118.700 0.037 0.000 2.357 68 N HA -0.057 4.683 4.740 0.000 0.000 0.257 68 N C 0.769 176.294 175.510 0.024 0.000 1.250 68 N CA 0.471 53.536 53.050 0.025 0.000 0.862 68 N CB 0.605 39.097 38.487 0.009 0.000 1.066 68 N HN 0.180 nan 8.380 nan 0.000 0.468 69 R N 1.547 122.060 120.500 0.022 0.000 2.119 69 R HA 0.051 4.391 4.340 0.000 0.000 0.222 69 R C 0.501 176.784 176.300 -0.027 0.000 1.088 69 R CA 0.707 56.812 56.100 0.008 0.000 0.984 69 R CB 0.139 30.454 30.300 0.026 0.000 0.884 69 R HN 0.538 nan 8.270 nan 0.000 0.447 70 A N 1.713 124.531 122.820 -0.004 0.000 3.063 70 A HA 0.158 4.478 4.320 0.000 0.000 0.263 70 A C -0.576 176.972 177.584 -0.060 0.000 1.736 70 A CA 0.204 52.220 52.037 -0.035 0.000 1.408 70 A CB -0.082 18.963 19.000 0.075 0.000 1.108 70 A HN -0.018 nan 8.150 nan 0.000 0.621 71 T N 3.182 117.692 114.554 -0.072 0.000 2.812 71 T HA 0.689 5.039 4.350 0.000 0.000 0.282 71 T C -0.084 174.522 174.700 -0.157 0.000 0.990 71 T CA -0.283 61.783 62.100 -0.057 0.000 0.960 71 T CB 1.020 69.909 68.868 0.035 0.000 0.948 71 T HN 0.778 nan 8.240 nan 0.000 0.438 72 M N 0.625 120.043 119.600 -0.304 0.000 3.767 72 M HA 0.746 5.226 4.480 0.000 0.000 0.327 72 M C -1.779 174.008 176.300 -0.855 0.000 1.529 72 M CA -0.896 53.920 55.300 -0.806 0.000 0.871 72 M CB 1.191 33.251 32.600 -0.901 0.000 2.008 72 M HN 0.465 nan 8.290 nan 0.000 0.485 73 C N 1.185 119.660 119.300 -1.374 0.000 2.507 73 C HA 0.827 5.287 4.460 0.000 0.000 0.319 73 C C -0.055 174.745 174.990 -0.317 0.000 1.208 73 C CA -0.561 58.094 59.018 -0.604 0.000 1.619 73 C CB 1.874 29.413 27.740 -0.335 0.000 2.230 73 C HN 0.543 nan 8.230 nan 0.000 0.492 74 V N 2.682 122.528 119.914 -0.113 0.000 2.567 74 V HA 0.250 4.370 4.120 0.000 0.000 0.289 74 V C 0.502 176.667 176.094 0.119 0.000 1.049 74 V CA 0.051 62.359 62.300 0.013 0.000 0.969 74 V CB 1.792 33.594 31.823 -0.035 0.000 0.995 74 V HN 0.972 nan 8.190 nan 0.000 0.471 75 S N 3.591 119.393 115.700 0.170 0.000 3.919 75 S HA 0.586 5.057 4.470 0.000 0.000 0.245 75 S C 0.452 175.236 174.600 0.306 0.000 1.344 75 S CA 0.084 58.430 58.200 0.243 0.000 0.896 75 S CB -0.134 63.238 63.200 0.286 0.000 1.557 75 S HN 1.144 nan 8.310 nan 0.000 0.468 76 G N 0.902 109.840 108.800 0.230 0.000 2.506 76 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 76 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 76 G C -0.479 174.503 174.900 0.137 0.000 1.425 76 G CA -0.623 44.611 45.100 0.224 0.000 0.788 76 G HN 0.456 nan 8.290 nan 0.000 0.490 77 S N -0.493 115.284 115.700 0.129 0.000 2.633 77 S HA 0.538 5.009 4.470 0.000 0.000 0.257 77 S C 2.067 176.709 174.600 0.070 0.000 1.265 77 S CA 0.789 59.052 58.200 0.105 0.000 0.980 77 S CB 0.925 64.204 63.200 0.132 0.000 1.017 77 S HN 1.979 nan 8.310 nan 0.000 0.577 78 A N -0.034 122.818 122.820 0.052 0.000 1.978 78 A HA -0.115 4.205 4.320 0.000 0.000 0.220 78 A C 1.949 179.467 177.584 -0.110 0.000 1.170 78 A CA 2.024 54.059 52.037 -0.003 0.000 0.636 78 A CB -1.667 17.322 19.000 -0.018 0.000 0.810 78 A HN 0.966 nan 8.150 nan 0.000 0.448 79 H N -0.524 118.504 119.070 -0.070 0.000 2.422 79 H HA -0.029 4.528 4.556 0.000 0.000 0.298 79 H C 2.348 177.529 175.328 -0.245 0.000 1.098 79 H CA 1.670 57.663 56.048 -0.091 0.000 1.315 79 H CB -0.048 29.721 29.762 0.011 0.000 1.382 79 H HN 0.546 nan 8.280 nan 0.000 0.523 80 A N -0.044 122.709 122.820 -0.112 0.000 1.968 80 A HA -0.020 4.300 4.320 0.000 0.000 0.217 80 A C 2.662 179.867 177.584 -0.632 0.000 1.169 80 A CA 1.195 53.012 52.037 -0.367 0.000 0.638 80 A CB -0.915 18.050 19.000 -0.057 0.000 0.812 80 A HN 0.505 nan 8.150 nan 0.000 0.446 81 G N -0.502 107.986 108.800 -0.520 0.000 2.418 81 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 81 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 81 G C 1.639 175.933 174.900 -1.011 0.000 1.158 81 G CA 1.188 45.865 45.100 -0.705 0.000 0.771 81 G HN 0.467 nan 8.290 nan 0.000 0.545 82 M N 0.156 119.088 119.600 -1.113 0.000 2.086 82 M HA -0.066 4.415 4.480 0.000 0.000 0.261 82 M C 2.555 178.621 176.300 -0.391 0.000 1.067 82 M CA 1.565 56.449 55.300 -0.694 0.000 1.116 82 M CB -0.176 32.225 32.600 -0.332 0.000 1.348 82 M HN 0.163 nan 8.290 nan 0.000 0.407 83 E N 0.432 120.372 120.200 -0.433 0.000 2.070 83 E HA -0.225 4.125 4.350 0.000 0.000 0.197 83 E C 1.981 178.244 176.600 -0.562 0.000 1.004 83 E CA 1.641 57.831 56.400 -0.350 0.000 0.805 83 E CB -0.476 28.869 29.700 -0.591 0.000 0.744 83 E HN 0.665 nan 8.360 nan 0.000 0.451 84 A N 1.369 123.614 122.820 -0.958 0.000 1.877 84 A HA -0.202 4.118 4.320 0.000 0.000 0.216 84 A C 2.193 179.585 177.584 -0.321 0.000 1.186 84 A CA 1.716 53.303 52.037 -0.751 0.000 0.620 84 A CB -0.367 18.270 19.000 -0.606 0.000 0.822 84 A HN 0.108 nan 8.150 nan 0.000 0.443 85 M N -0.245 119.197 119.600 -0.264 0.000 2.065 85 M HA -0.096 4.385 4.480 0.000 0.000 0.259 85 M C 2.148 178.403 176.300 -0.075 0.000 1.069 85 M CA 1.409 56.645 55.300 -0.107 0.000 1.110 85 M CB -1.612 30.986 32.600 -0.003 0.000 1.328 85 M HN 0.395 nan 8.290 nan 0.000 0.405 86 L N -0.410 120.768 121.223 -0.074 0.000 2.156 86 L HA -0.153 4.187 4.340 0.000 0.000 0.208 86 L C 2.534 179.258 176.870 -0.244 0.000 1.095 86 L CA 1.342 56.159 54.840 -0.040 0.000 0.770 86 L CB -0.846 41.280 42.059 0.111 0.000 0.914 86 L HN 0.404 nan 8.230 nan 0.000 0.439 87 S N -1.199 114.227 115.700 -0.457 0.000 2.436 87 S HA -0.061 4.409 4.470 0.000 0.000 0.228 87 S C 1.673 176.127 174.600 -0.243 0.000 1.014 87 S CA 0.535 58.333 58.200 -0.671 0.000 0.950 87 S CB -0.293 62.507 63.200 -0.667 0.000 0.784 87 S HN 0.420 nan 8.310 nan 0.000 0.504 88 N N 1.408 120.033 118.700 -0.126 0.000 2.290 88 N HA 0.195 4.935 4.740 0.000 0.000 0.179 88 N C 1.480 176.961 175.510 -0.048 0.000 1.016 88 N CA 1.026 54.044 53.050 -0.054 0.000 0.871 88 N CB -0.126 38.346 38.487 -0.024 0.000 0.987 88 N HN 0.412 nan 8.380 nan 0.000 0.431 89 L N 0.797 121.991 121.223 -0.047 0.000 2.558 89 L HA 0.225 4.566 4.340 0.000 0.000 0.225 89 L C 0.173 177.037 176.870 -0.011 0.000 1.128 89 L CA 0.273 55.103 54.840 -0.017 0.000 0.868 89 L CB 0.100 42.162 42.059 0.004 0.000 1.006 89 L HN -0.038 nan 8.230 nan 0.000 0.454 90 L N -0.400 120.805 121.223 -0.030 0.000 2.386 90 L HA 0.429 4.769 4.340 0.000 0.000 0.271 90 L C -0.355 176.511 176.870 -0.006 0.000 0.993 90 L CA -0.508 54.328 54.840 -0.005 0.000 0.819 90 L CB 2.343 44.412 42.059 0.016 0.000 1.294 90 L HN -0.011 nan 8.230 nan 0.000 0.414 91 E N 0.855 121.064 120.200 0.015 0.000 2.243 91 E HA 0.315 4.665 4.350 0.000 0.000 0.260 91 E C -1.023 175.602 176.600 0.042 0.000 0.985 91 E CA -1.017 55.397 56.400 0.024 0.000 0.858 91 E CB 1.587 31.299 29.700 0.020 0.000 1.210 91 E HN 0.425 nan 8.360 nan 0.000 0.411 92 E N -0.290 119.939 120.200 0.049 0.000 2.558 92 E HA 0.057 4.407 4.350 0.000 0.000 0.255 92 E C 0.718 177.344 176.600 0.043 0.000 0.968 92 E CA 1.658 58.090 56.400 0.054 0.000 0.939 92 E CB 0.089 29.819 29.700 0.050 0.000 0.921 92 E HN 0.742 nan 8.360 nan 0.000 0.477 93 G N 3.679 112.505 108.800 0.044 0.000 2.253 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 93 G C -0.126 174.796 174.900 0.037 0.000 0.998 93 G CA 0.088 45.211 45.100 0.037 0.000 0.621 93 G HN 0.622 nan 8.290 nan 0.000 0.524 94 D N 1.032 121.455 120.400 0.038 0.000 2.472 94 D HA 0.339 4.979 4.640 0.000 0.000 0.237 94 D C 1.073 177.395 176.300 0.037 0.000 1.141 94 D CA 0.265 54.286 54.000 0.036 0.000 0.875 94 D CB 0.394 41.214 40.800 0.034 0.000 1.192 94 D HN 0.392 nan 8.370 nan 0.000 0.450 95 R N 0.869 121.392 120.500 0.037 0.000 2.265 95 R HA 0.446 4.786 4.340 0.000 0.000 0.314 95 R C -0.562 175.753 176.300 0.025 0.000 1.053 95 R CA -0.618 55.503 56.100 0.034 0.000 0.931 95 R CB 1.527 31.858 30.300 0.050 0.000 1.024 95 R HN 0.157 nan 8.270 nan 0.000 0.457 96 V N 5.584 125.502 119.914 0.007 0.000 2.588 96 V HA 0.358 4.478 4.120 0.000 0.000 0.304 96 V C -1.336 174.731 176.094 -0.046 0.000 1.042 96 V CA -1.034 61.267 62.300 0.002 0.000 0.877 96 V CB 1.856 33.692 31.823 0.022 0.000 0.996 96 V HN 0.519 nan 8.190 nan 0.000 0.425 97 L N 8.116 129.309 121.223 -0.051 0.000 2.265 97 L HA 0.652 4.992 4.340 0.000 0.000 0.289 97 L C -0.581 176.254 176.870 -0.058 0.000 1.033 97 L CA 0.257 55.027 54.840 -0.116 0.000 0.814 97 L CB 0.967 42.950 42.059 -0.127 0.000 1.203 97 L HN 0.604 nan 8.230 nan 0.000 0.423 98 I N 5.057 125.578 120.570 -0.080 0.000 2.406 98 I HA 0.520 4.690 4.170 0.000 0.000 0.290 98 I C 0.069 176.125 176.117 -0.101 0.000 0.999 98 I CA -0.729 60.558 61.300 -0.021 0.000 1.124 98 I CB 1.884 39.860 38.000 -0.040 0.000 1.289 98 I HN 0.731 nan 8.210 nan 0.000 0.441 99 A N 6.966 129.689 122.820 -0.162 0.000 2.310 99 A HA 0.566 4.886 4.320 0.000 0.000 0.300 99 A C -0.318 177.224 177.584 -0.070 0.000 1.269 99 A CA -0.337 51.421 52.037 -0.464 0.000 0.909 99 A CB 0.139 18.491 19.000 -1.080 0.000 1.144 99 A HN 0.479 nan 8.150 nan 0.000 0.540 100 V N 4.606 124.597 119.914 0.129 0.000 2.350 100 V HA 0.328 4.448 4.120 0.000 0.000 0.276 100 V C 0.079 176.386 176.094 0.354 0.000 1.028 100 V CA -0.250 62.184 62.300 0.222 0.000 0.860 100 V CB 0.725 32.611 31.823 0.106 0.000 0.990 100 V HN 1.023 nan 8.190 nan 0.000 0.453 101 N N 3.149 122.030 118.700 0.301 0.000 2.361 101 N HA 0.329 5.069 4.740 0.000 0.000 0.253 101 N C -0.285 175.284 175.510 0.098 0.000 1.413 101 N CA 0.345 53.490 53.050 0.159 0.000 0.821 101 N CB 1.300 39.800 38.487 0.022 0.000 1.380 101 N HN 0.696 nan 8.380 nan 0.000 0.493 102 G N -0.328 108.519 108.800 0.078 0.000 2.495 102 G HA2 0.368 4.329 3.960 0.000 0.000 0.294 102 G HA3 0.368 4.329 3.960 0.000 0.000 0.294 102 G C -0.277 174.557 174.900 -0.111 0.000 1.397 102 G CA -0.697 44.396 45.100 -0.012 0.000 0.790 102 G HN 0.056 nan 8.290 nan 0.000 0.486 103 I N -0.723 119.633 120.570 -0.357 0.000 2.546 103 I HA 0.039 4.209 4.170 0.000 0.000 0.255 103 I C 1.894 177.776 176.117 -0.393 0.000 1.163 103 I CA 0.862 61.872 61.300 -0.483 0.000 1.457 103 I CB 0.029 37.586 38.000 -0.739 0.000 1.092 103 I HN 0.661 nan 8.210 nan 0.000 0.434 104 W N 0.240 121.575 121.300 0.058 0.000 2.453 104 W HA 0.008 4.668 4.660 0.000 0.000 0.289 104 W C 2.604 179.142 176.519 0.033 0.000 1.215 104 W CA 0.658 58.042 57.345 0.064 0.000 1.297 104 W CB -0.469 29.069 29.460 0.128 0.000 1.113 104 W HN 0.052 nan 8.180 nan 0.000 0.551 105 A N 0.713 123.691 122.820 0.263 0.000 1.969 105 A HA -0.195 4.125 4.320 0.000 0.000 0.218 105 A C 1.732 179.297 177.584 -0.030 0.000 1.169 105 A CA 1.722 53.824 52.037 0.108 0.000 0.635 105 A CB -0.623 18.502 19.000 0.208 0.000 0.810 105 A HN 0.369 nan 8.150 nan 0.000 0.445 106 E N -0.531 119.662 120.200 -0.011 0.000 2.047 106 E HA -0.154 4.197 4.350 0.000 0.000 0.191 106 E C 2.306 178.878 176.600 -0.047 0.000 0.987 106 E CA 0.811 57.185 56.400 -0.043 0.000 0.799 106 E CB -0.138 29.526 29.700 -0.060 0.000 0.752 106 E HN 0.360 nan 8.360 nan 0.000 0.449 107 R N 0.341 120.836 120.500 -0.008 0.000 2.103 107 R HA -0.163 4.177 4.340 0.000 0.000 0.242 107 R C 2.239 178.513 176.300 -0.044 0.000 1.142 107 R CA 1.322 57.445 56.100 0.039 0.000 0.960 107 R CB -0.660 29.753 30.300 0.188 0.000 0.858 107 R HN 0.173 nan 8.270 nan 0.000 0.439 108 A N 0.582 123.297 122.820 -0.176 0.000 1.930 108 A HA -0.081 4.240 4.320 0.000 0.000 0.217 108 A C 2.509 179.960 177.584 -0.221 0.000 1.175 108 A CA 1.265 53.088 52.037 -0.357 0.000 0.627 108 A CB -0.433 17.960 19.000 -1.011 0.000 0.815 108 A HN 0.103 nan 8.150 nan 0.000 0.443 109 V N 0.114 119.930 119.914 -0.163 0.000 2.261 109 V HA -0.269 3.851 4.120 0.000 0.000 0.246 109 V C 2.611 178.662 176.094 -0.071 0.000 1.047 109 V CA 2.478 64.719 62.300 -0.098 0.000 1.015 109 V CB -0.721 31.059 31.823 -0.071 0.000 0.642 109 V HN 0.750 nan 8.190 nan 0.000 0.446 110 E N -0.049 120.113 120.200 -0.064 0.000 2.160 110 E HA -0.237 4.113 4.350 0.000 0.000 0.195 110 E C 2.055 178.607 176.600 -0.080 0.000 0.991 110 E CA 1.836 58.201 56.400 -0.058 0.000 0.810 110 E CB -0.273 29.403 29.700 -0.040 0.000 0.742 110 E HN 0.588 nan 8.360 nan 0.000 0.466 111 M N -0.736 118.818 119.600 -0.077 0.000 2.236 111 M HA -0.032 4.448 4.480 0.000 0.000 0.266 111 M C 2.273 178.525 176.300 -0.080 0.000 1.070 111 M CA 1.175 56.405 55.300 -0.117 0.000 1.137 111 M CB 0.085 32.672 32.600 -0.021 0.000 1.378 111 M HN 0.003 nan 8.290 nan 0.000 0.426 112 S N 0.464 116.173 115.700 0.015 0.000 2.383 112 S HA -0.116 4.354 4.470 0.000 0.000 0.227 112 S C 1.676 176.309 174.600 0.055 0.000 1.026 112 S CA 1.113 59.370 58.200 0.094 0.000 0.981 112 S CB -0.295 62.927 63.200 0.037 0.000 0.818 112 S HN 0.454 nan 8.310 nan 0.000 0.472 113 E N 1.189 121.383 120.200 -0.009 0.000 2.058 113 E HA -0.156 4.194 4.350 0.000 0.000 0.194 113 E C 2.348 178.931 176.600 -0.028 0.000 0.997 113 E CA 1.045 57.436 56.400 -0.015 0.000 0.801 113 E CB -0.115 29.566 29.700 -0.032 0.000 0.746 113 E HN 0.396 nan 8.360 nan 0.000 0.450 114 R N -0.366 120.073 120.500 -0.101 0.000 2.120 114 R HA -0.123 4.217 4.340 0.000 0.000 0.234 114 R C 1.816 178.048 176.300 -0.115 0.000 1.123 114 R CA 1.144 57.149 56.100 -0.159 0.000 0.975 114 R CB -0.206 29.918 30.300 -0.294 0.000 0.866 114 R HN 0.355 nan 8.270 nan 0.000 0.446 115 Y N -0.339 119.983 120.300 0.037 0.000 2.529 115 Y HA 0.090 4.640 4.550 0.000 0.000 0.290 115 Y C 1.431 177.352 175.900 0.035 0.000 1.177 115 Y CA 0.132 58.261 58.100 0.047 0.000 1.305 115 Y CB 0.703 39.197 38.460 0.057 0.000 1.047 115 Y HN 0.299 nan 8.280 nan 0.000 0.522 116 G N 0.375 109.262 108.800 0.146 0.000 2.132 116 G HA2 -0.187 3.773 3.960 0.000 0.000 0.228 116 G HA3 -0.187 3.773 3.960 0.000 0.000 0.228 116 G C 0.095 175.045 174.900 0.084 0.000 1.000 116 G CA -0.119 45.038 45.100 0.094 0.000 0.693 116 G HN 0.543 nan 8.290 nan 0.000 0.515 117 A N -0.320 122.555 122.820 0.092 0.000 2.286 117 A HA 0.633 4.954 4.320 0.000 0.000 0.286 117 A C 0.245 177.855 177.584 0.043 0.000 1.097 117 A CA 0.383 52.461 52.037 0.067 0.000 0.821 117 A CB 0.699 19.743 19.000 0.074 0.000 1.076 117 A HN 0.683 nan 8.150 nan 0.000 0.490 118 D N 1.134 121.554 120.400 0.035 0.000 2.396 118 D HA 0.383 5.023 4.640 0.000 0.000 0.225 118 D C -0.799 175.508 176.300 0.012 0.000 1.121 118 D CA -0.072 53.944 54.000 0.026 0.000 0.853 118 D CB 0.636 41.456 40.800 0.033 0.000 1.043 118 D HN 0.123 nan 8.370 nan 0.000 0.500 119 V N 5.711 125.624 119.914 -0.002 0.000 2.406 119 V HA 0.446 4.566 4.120 0.000 0.000 0.272 119 V C 0.425 176.484 176.094 -0.059 0.000 1.043 119 V CA -0.631 61.651 62.300 -0.029 0.000 0.915 119 V CB 0.940 32.746 31.823 -0.029 0.000 0.988 119 V HN 0.412 nan 8.190 nan 0.000 0.466 120 R N 2.975 123.399 120.500 -0.128 0.000 2.494 120 R HA 0.682 5.022 4.340 0.000 0.000 0.305 120 R C -0.038 176.100 176.300 -0.270 0.000 0.959 120 R CA -0.439 55.504 56.100 -0.261 0.000 0.864 120 R CB 1.979 31.935 30.300 -0.573 0.000 1.159 120 R HN 0.874 nan 8.270 nan 0.000 0.446 121 T N -0.554 113.878 114.554 -0.203 0.000 2.916 121 T HA 0.804 5.154 4.350 0.000 0.000 0.292 121 T C 0.144 174.788 174.700 -0.093 0.000 1.055 121 T CA -0.890 61.133 62.100 -0.129 0.000 1.009 121 T CB 1.366 70.202 68.868 -0.054 0.000 1.118 121 T HN 0.553 nan 8.240 nan 0.000 0.497 122 I N -1.042 119.487 120.570 -0.068 0.000 2.533 122 I HA 0.786 4.956 4.170 0.000 0.000 0.290 122 I C -0.623 175.580 176.117 0.143 0.000 1.056 122 I CA -1.195 60.119 61.300 0.024 0.000 1.057 122 I CB 2.044 40.046 38.000 0.003 0.000 1.240 122 I HN 0.468 nan 8.210 nan 0.000 0.423 123 E N 2.946 123.256 120.200 0.182 0.000 2.349 123 E HA 0.792 5.142 4.350 0.000 0.000 0.265 123 E C -0.076 176.699 176.600 0.290 0.000 1.064 123 E CA -0.025 56.502 56.400 0.211 0.000 0.886 123 E CB 1.737 31.501 29.700 0.106 0.000 1.036 123 E HN 0.941 nan 8.360 nan 0.000 0.413 124 G N 1.844 110.732 108.800 0.146 0.000 2.704 124 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 124 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 124 G C -2.775 172.018 174.900 -0.178 0.000 1.421 124 G CA -1.321 43.669 45.100 -0.183 0.000 0.870 124 G HN 0.394 nan 8.290 nan 0.000 0.492 125 P HA 0.236 nan 4.420 nan 0.000 0.271 125 P C -1.918 175.309 177.300 -0.122 0.000 1.216 125 P CA -1.372 61.647 63.100 -0.134 0.000 0.776 125 P CB 1.513 33.129 31.700 -0.141 0.000 0.881 126 P HA -0.142 nan 4.420 nan 0.000 0.225 126 P C 0.492 177.869 177.300 0.129 0.000 1.148 126 P CA 1.414 64.567 63.100 0.089 0.000 0.779 126 P CB 0.029 31.869 31.700 0.234 0.000 0.780 127 D N -1.717 118.688 120.400 0.008 0.000 2.402 127 D HA 0.091 4.731 4.640 0.000 0.000 0.216 127 D C 0.435 176.669 176.300 -0.110 0.000 1.128 127 D CA -0.282 53.700 54.000 -0.030 0.000 0.833 127 D CB 0.199 40.852 40.800 -0.246 0.000 0.971 127 D HN 0.080 nan 8.370 nan 0.000 0.503 128 R N 0.918 121.298 120.500 -0.200 0.000 2.564 128 R HA 0.377 4.717 4.340 0.000 0.000 0.284 128 R C -2.900 173.145 176.300 -0.424 0.000 1.031 128 R CA -1.552 54.343 56.100 -0.343 0.000 0.904 128 R CB 2.545 32.686 30.300 -0.265 0.000 1.199 128 R HN -0.103 nan 8.270 nan 0.000 0.443 129 P HA 0.095 nan 4.420 nan 0.000 0.274 129 P C -0.756 176.354 177.300 -0.316 0.000 1.246 129 P CA -0.083 62.820 63.100 -0.328 0.000 0.795 129 P CB 0.514 32.071 31.700 -0.238 0.000 1.006 130 F N 0.327 120.235 119.950 -0.070 0.000 2.495 130 F HA 0.100 4.627 4.527 0.000 0.000 0.365 130 F C 1.817 177.584 175.800 -0.055 0.000 1.090 130 F CA 0.256 58.226 58.000 -0.050 0.000 1.235 130 F CB 0.212 39.196 39.000 -0.027 0.000 1.119 130 F HN 0.235 nan 8.300 nan 0.000 0.562 131 S N 3.776 119.546 115.700 0.116 0.000 2.600 131 S HA 0.201 4.671 4.470 0.000 0.000 0.265 131 S C 1.138 175.768 174.600 0.051 0.000 1.325 131 S CA -0.832 57.401 58.200 0.054 0.000 1.002 131 S CB 0.837 64.055 63.200 0.029 0.000 0.921 131 S HN 0.765 nan 8.310 nan 0.000 0.554 132 L N 0.704 121.935 121.223 0.013 0.000 2.042 132 L HA -0.146 4.194 4.340 0.000 0.000 0.210 132 L C 2.651 179.518 176.870 -0.005 0.000 1.076 132 L CA 1.785 56.619 54.840 -0.010 0.000 0.749 132 L CB -0.585 41.459 42.059 -0.025 0.000 0.893 132 L HN 0.755 nan 8.230 nan 0.000 0.432 133 E N -0.780 119.422 120.200 0.004 0.000 2.077 133 E HA -0.173 4.177 4.350 0.000 0.000 0.193 133 E C 2.026 178.633 176.600 0.012 0.000 0.989 133 E CA 1.750 58.153 56.400 0.005 0.000 0.800 133 E CB -0.513 29.192 29.700 0.008 0.000 0.746 133 E HN 0.372 nan 8.360 nan 0.000 0.452 134 T N 1.263 115.839 114.554 0.037 0.000 2.635 134 T HA -0.172 4.178 4.350 0.000 0.000 0.267 134 T C 1.895 176.611 174.700 0.028 0.000 1.040 134 T CA 1.267 63.404 62.100 0.061 0.000 1.156 134 T CB -0.378 68.575 68.868 0.142 0.000 0.863 134 T HN 0.060 nan 8.240 nan 0.000 0.430 135 L N 0.680 121.906 121.223 0.006 0.000 2.027 135 L HA -0.062 4.278 4.340 0.000 0.000 0.206 135 L C 3.136 179.965 176.870 -0.068 0.000 1.074 135 L CA 1.220 56.027 54.840 -0.055 0.000 0.745 135 L CB -0.813 41.204 42.059 -0.070 0.000 0.898 135 L HN 0.251 nan 8.230 nan 0.000 0.433 136 A N 0.282 123.066 122.820 -0.061 0.000 1.892 136 A HA -0.286 4.034 4.320 0.000 0.000 0.218 136 A C 2.442 179.964 177.584 -0.104 0.000 1.188 136 A CA 2.137 54.120 52.037 -0.089 0.000 0.631 136 A CB -0.677 18.293 19.000 -0.050 0.000 0.822 136 A HN 0.378 nan 8.150 nan 0.000 0.447 137 R N -0.439 120.030 120.500 -0.052 0.000 2.073 137 R HA -0.106 4.234 4.340 0.000 0.000 0.234 137 R C 2.306 178.587 176.300 -0.032 0.000 1.134 137 R CA 1.575 57.652 56.100 -0.038 0.000 0.952 137 R CB -0.472 29.822 30.300 -0.009 0.000 0.850 137 R HN 0.427 nan 8.270 nan 0.000 0.433 138 A N 0.942 123.759 122.820 -0.004 0.000 1.940 138 A HA -0.147 4.173 4.320 0.000 0.000 0.219 138 A C 2.145 179.774 177.584 0.074 0.000 1.176 138 A CA 1.492 53.571 52.037 0.069 0.000 0.631 138 A CB -0.482 18.538 19.000 0.035 0.000 0.814 138 A HN 0.396 nan 8.150 nan 0.000 0.446 139 I N -0.807 119.727 120.570 -0.059 0.000 2.163 139 I HA -0.250 3.920 4.170 0.000 0.000 0.240 139 I C 2.512 178.526 176.117 -0.172 0.000 1.081 139 I CA 1.669 62.895 61.300 -0.124 0.000 1.353 139 I CB -0.455 37.406 38.000 -0.231 0.000 1.054 139 I HN 0.369 nan 8.210 nan 0.000 0.407 140 E N 0.831 120.868 120.200 -0.273 0.000 2.070 140 E HA -0.273 4.078 4.350 0.000 0.000 0.197 140 E C 2.261 178.820 176.600 -0.068 0.000 1.004 140 E CA 1.375 57.676 56.400 -0.165 0.000 0.805 140 E CB -0.201 29.438 29.700 -0.102 0.000 0.744 140 E HN 0.407 nan 8.360 nan 0.000 0.451 141 L N -0.004 121.168 121.223 -0.086 0.000 2.012 141 L HA -0.266 4.075 4.340 0.000 0.000 0.210 141 L C 1.701 178.430 176.870 -0.236 0.000 1.073 141 L CA 1.850 56.585 54.840 -0.175 0.000 0.748 141 L CB -0.092 41.821 42.059 -0.244 0.000 0.891 141 L HN 0.289 nan 8.230 nan 0.000 0.431 142 H N -1.636 117.416 119.070 -0.030 0.000 2.648 142 H HA 0.123 4.679 4.556 0.000 0.000 0.265 142 H C 0.085 175.411 175.328 -0.004 0.000 0.961 142 H CA -0.256 55.782 56.048 -0.016 0.000 1.185 142 H CB 0.462 30.212 29.762 -0.021 0.000 1.449 142 H HN 0.172 nan 8.280 nan 0.000 0.523 143 Q N 0.662 120.520 119.800 0.097 0.000 2.439 143 Q HA -0.130 4.210 4.340 0.000 0.000 0.325 143 Q C -2.449 173.601 176.000 0.083 0.000 1.372 143 Q CA 0.387 56.241 55.803 0.084 0.000 0.909 143 Q CB -1.485 27.297 28.738 0.074 0.000 1.167 143 Q HN 0.497 nan 8.270 nan 0.000 0.418 144 P HA 0.101 nan 4.420 nan 0.000 0.276 144 P C 0.633 177.964 177.300 0.051 0.000 1.261 144 P CA -0.304 62.828 63.100 0.054 0.000 0.800 144 P CB 0.943 32.657 31.700 0.024 0.000 1.066 145 K N -0.349 120.078 120.400 0.045 0.000 2.098 145 K HA 0.070 4.390 4.320 0.000 0.000 0.203 145 K C -0.151 176.477 176.600 0.046 0.000 1.051 145 K CA 0.888 57.203 56.287 0.046 0.000 0.957 145 K CB 0.049 32.573 32.500 0.040 0.000 0.738 145 K HN 0.471 nan 8.250 nan 0.000 0.447 146 C N 0.582 119.908 119.300 0.043 0.000 2.712 146 C HA 0.486 4.946 4.460 0.000 0.000 0.308 146 C C -1.070 173.944 174.990 0.039 0.000 1.201 146 C CA -1.343 57.704 59.018 0.048 0.000 1.554 146 C CB 1.260 29.041 27.740 0.068 0.000 2.117 146 C HN 0.351 nan 8.230 nan 0.000 0.480 147 L N 2.532 123.771 121.223 0.027 0.000 2.307 147 L HA 0.695 5.035 4.340 0.000 0.000 0.284 147 L C -0.963 175.948 176.870 0.069 0.000 1.023 147 L CA -0.119 54.732 54.840 0.017 0.000 0.810 147 L CB 0.696 42.730 42.059 -0.043 0.000 1.231 147 L HN 0.660 nan 8.230 nan 0.000 0.423 148 F N 5.977 125.901 119.950 -0.044 0.000 2.427 148 F HA 0.674 5.201 4.527 0.000 0.000 0.346 148 F C -1.305 174.478 175.800 -0.028 0.000 1.120 148 F CA -0.532 57.462 58.000 -0.011 0.000 1.033 148 F CB 0.948 39.959 39.000 0.017 0.000 1.126 148 F HN 0.354 nan 8.300 nan 0.000 0.462 149 L N 5.360 126.319 121.223 -0.441 0.000 2.386 149 L HA 0.407 4.748 4.340 0.000 0.000 0.271 149 L C -0.190 176.444 176.870 -0.393 0.000 0.993 149 L CA -0.892 53.807 54.840 -0.235 0.000 0.819 149 L CB 2.305 44.287 42.059 -0.128 0.000 1.294 149 L HN 0.515 nan 8.230 nan 0.000 0.414 150 T N 0.923 115.477 114.554 0.000 0.000 2.834 150 T HA 0.042 4.392 4.350 0.000 0.000 0.298 150 T C 0.589 175.359 174.700 0.118 0.000 0.966 150 T CA 0.010 62.160 62.100 0.084 0.000 1.141 150 T CB 0.794 69.845 68.868 0.306 0.000 0.905 150 T HN 0.491 nan 8.240 nan 0.000 0.535 151 H N 3.665 122.710 119.070 -0.043 0.000 2.281 151 H HA 0.251 4.807 4.556 0.000 0.000 0.310 151 H C 1.356 176.718 175.328 0.058 0.000 1.052 151 H CA 1.463 57.528 56.048 0.028 0.000 1.331 151 H CB -0.507 29.300 29.762 0.076 0.000 1.419 151 H HN 0.665 nan 8.280 nan 0.000 0.518 152 G N 0.811 109.541 108.800 -0.117 0.000 2.319 152 G HA2 0.236 4.196 3.960 0.000 0.000 0.308 152 G HA3 0.236 4.196 3.960 0.000 0.000 0.308 152 G C -1.059 173.856 174.900 0.025 0.000 1.117 152 G CA -0.456 44.569 45.100 -0.125 0.000 0.903 152 G HN 0.446 nan 8.290 nan 0.000 0.436 153 D N 2.165 122.627 120.400 0.102 0.000 2.412 153 D HA 0.143 4.783 4.640 0.000 0.000 0.224 153 D C 1.560 177.996 176.300 0.226 0.000 1.093 153 D CA -0.302 53.843 54.000 0.242 0.000 0.850 153 D CB 1.273 42.204 40.800 0.218 0.000 1.046 153 D HN 0.334 nan 8.370 nan 0.000 0.507 154 S N 1.270 117.184 115.700 0.358 0.000 2.607 154 S HA -0.123 4.347 4.470 0.000 0.000 0.224 154 S C 1.647 176.376 174.600 0.215 0.000 0.969 154 S CA 0.568 58.931 58.200 0.271 0.000 0.927 154 S CB -0.057 63.303 63.200 0.267 0.000 0.772 154 S HN 0.353 nan 8.310 nan 0.000 0.533 155 S N 1.376 117.171 115.700 0.158 0.000 2.501 155 S HA 0.067 4.537 4.470 0.000 0.000 0.220 155 S C 1.718 176.202 174.600 -0.192 0.000 0.997 155 S CA 0.500 58.653 58.200 -0.079 0.000 0.919 155 S CB -0.321 62.726 63.200 -0.255 0.000 0.778 155 S HN 0.703 nan 8.310 nan 0.000 0.523 156 S N -0.401 115.224 115.700 -0.125 0.000 2.741 156 S HA 0.572 5.042 4.470 0.000 0.000 0.245 156 S C 1.521 176.095 174.600 -0.042 0.000 1.083 156 S CA 0.422 58.487 58.200 -0.225 0.000 0.873 156 S CB -0.059 63.130 63.200 -0.018 0.000 0.814 156 S HN 1.459 nan 8.310 nan 0.000 0.476 157 G N 1.126 109.951 108.800 0.040 0.000 2.134 157 G HA2 -0.154 3.806 3.960 0.000 0.000 0.209 157 G HA3 -0.154 3.806 3.960 0.000 0.000 0.209 157 G C -0.343 174.615 174.900 0.097 0.000 0.993 157 G CA 0.022 45.169 45.100 0.077 0.000 0.669 157 G HN 0.653 nan 8.290 nan 0.000 0.519 158 L N 0.921 122.201 121.223 0.096 0.000 2.290 158 L HA 0.823 5.164 4.340 0.000 0.000 0.284 158 L C 0.066 176.967 176.870 0.050 0.000 1.078 158 L CA -1.095 53.796 54.840 0.085 0.000 0.815 158 L CB 1.233 43.338 42.059 0.077 0.000 1.162 158 L HN 0.238 nan 8.230 nan 0.000 0.435 159 L N 4.794 126.044 121.223 0.044 0.000 2.280 159 L HA 0.458 4.798 4.340 0.000 0.000 0.287 159 L C -0.500 176.398 176.870 0.046 0.000 1.023 159 L CA -0.264 54.573 54.840 -0.005 0.000 0.819 159 L CB 1.252 43.300 42.059 -0.020 0.000 1.212 159 L HN 0.765 nan 8.230 nan 0.000 0.420 160 Q N 7.294 127.144 119.800 0.083 0.000 2.337 160 Q HA 0.446 4.786 4.340 0.000 0.000 0.255 160 Q C -2.436 173.665 176.000 0.168 0.000 0.997 160 Q CA -1.807 54.078 55.803 0.137 0.000 0.925 160 Q CB 1.010 29.859 28.738 0.186 0.000 1.212 160 Q HN 0.416 nan 8.270 nan 0.000 0.436 161 P HA -0.029 nan 4.420 nan 0.000 0.266 161 P C -0.450 176.755 177.300 -0.158 0.000 1.195 161 P CA 0.372 63.447 63.100 -0.042 0.000 0.768 161 P CB 0.632 32.303 31.700 -0.048 0.000 0.838 162 L N 0.309 121.278 121.223 -0.423 0.000 2.840 162 L HA 0.177 4.517 4.340 0.000 0.000 0.249 162 L C 0.372 176.867 176.870 -0.625 0.000 1.119 162 L CA 0.005 54.542 54.840 -0.505 0.000 0.930 162 L CB -0.107 41.591 42.059 -0.601 0.000 1.295 162 L HN 0.277 nan 8.230 nan 0.000 0.534 163 E N 1.103 120.809 120.200 -0.823 0.000 2.558 163 E HA 0.242 4.592 4.350 0.000 0.000 0.255 163 E C 1.161 177.576 176.600 -0.308 0.000 0.968 163 E CA 1.241 57.252 56.400 -0.649 0.000 0.939 163 E CB 0.188 29.588 29.700 -0.499 0.000 0.921 163 E HN 0.332 nan 8.360 nan 0.000 0.477 164 G N 1.508 110.186 108.800 -0.203 0.000 2.268 164 G HA2 -0.360 3.600 3.960 0.000 0.000 0.240 164 G HA3 -0.360 3.600 3.960 0.000 0.000 0.240 164 G C 1.151 175.982 174.900 -0.115 0.000 1.010 164 G CA 0.178 45.207 45.100 -0.119 0.000 0.618 164 G HN 0.399 nan 8.290 nan 0.000 0.516 165 V N 1.584 121.408 119.914 -0.151 0.000 2.343 165 V HA 0.040 4.160 4.120 0.000 0.000 0.247 165 V C 3.097 179.093 176.094 -0.163 0.000 1.051 165 V CA 3.146 65.362 62.300 -0.140 0.000 1.036 165 V CB -1.218 30.516 31.823 -0.149 0.000 0.654 165 V HN 0.771 nan 8.190 nan 0.000 0.451 166 G N -1.089 107.600 108.800 -0.185 0.000 2.421 166 G HA2 -0.342 3.618 3.960 0.000 0.000 0.216 166 G HA3 -0.342 3.618 3.960 0.000 0.000 0.216 166 G C 1.537 176.188 174.900 -0.415 0.000 1.171 166 G CA 0.976 45.881 45.100 -0.325 0.000 0.775 166 G HN 0.533 nan 8.290 nan 0.000 0.543 167 Q N -0.117 119.586 119.800 -0.163 0.000 2.152 167 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 167 Q C 2.488 178.478 176.000 -0.017 0.000 0.985 167 Q CA 1.358 57.139 55.803 -0.038 0.000 0.863 167 Q CB -0.230 28.511 28.738 0.006 0.000 0.904 167 Q HN 0.606 nan 8.270 nan 0.000 0.422 168 I N -0.364 120.183 120.570 -0.038 0.000 2.252 168 I HA -0.318 3.852 4.170 0.000 0.000 0.245 168 I C 2.392 178.550 176.117 0.068 0.000 1.102 168 I CA 0.628 61.949 61.300 0.035 0.000 1.385 168 I CB -0.353 37.639 38.000 -0.013 0.000 1.064 168 I HN 0.381 nan 8.210 nan 0.000 0.414 169 C N 0.221 119.477 119.300 -0.073 0.000 2.413 169 C HA -0.175 4.285 4.460 0.000 0.000 0.277 169 C C 2.809 177.826 174.990 0.046 0.000 1.265 169 C CA 0.677 59.660 59.018 -0.057 0.000 1.752 169 C CB -1.455 26.177 27.740 -0.180 0.000 1.998 169 C HN 0.504 nan 8.230 nan 0.000 0.489 170 H N 0.589 119.693 119.070 0.056 0.000 2.389 170 H HA -0.084 4.472 4.556 0.000 0.000 0.299 170 H C 2.276 177.619 175.328 0.025 0.000 1.081 170 H CA 1.281 57.350 56.048 0.035 0.000 1.345 170 H CB -0.748 29.024 29.762 0.017 0.000 1.393 170 H HN 0.632 nan 8.280 nan 0.000 0.520 171 Q N 0.017 119.901 119.800 0.140 0.000 2.197 171 Q HA -0.141 4.200 4.340 0.000 0.000 0.207 171 Q C 0.847 176.762 176.000 -0.141 0.000 0.984 171 Q CA 1.168 56.968 55.803 -0.005 0.000 0.869 171 Q CB 0.013 28.739 28.738 -0.019 0.000 0.906 171 Q HN 0.683 nan 8.270 nan 0.000 0.426 172 H N -0.537 118.556 119.070 0.037 0.000 2.487 172 H HA 0.097 4.653 4.556 0.000 0.000 0.290 172 H C -0.523 174.829 175.328 0.039 0.000 1.081 172 H CA -0.109 55.957 56.048 0.030 0.000 1.116 172 H CB 0.416 30.189 29.762 0.019 0.000 1.560 172 H HN 0.213 nan 8.280 nan 0.000 0.548 173 D N 0.819 121.293 120.400 0.124 0.000 2.699 173 D HA -0.178 4.463 4.640 0.000 0.000 0.239 173 D C -0.725 175.641 176.300 0.110 0.000 1.136 173 D CA 0.415 54.475 54.000 0.101 0.000 0.668 173 D CB -1.263 39.573 40.800 0.061 0.000 1.060 173 D HN 0.397 nan 8.370 nan 0.000 0.429 174 C N 0.757 120.138 119.300 0.134 0.000 2.563 174 C HA 0.708 5.168 4.460 0.000 0.000 0.314 174 C C -0.044 175.013 174.990 0.111 0.000 1.199 174 C CA -0.948 58.128 59.018 0.097 0.000 1.564 174 C CB 0.568 28.349 27.740 0.068 0.000 2.173 174 C HN 0.331 nan 8.230 nan 0.000 0.485 175 L N 4.614 125.888 121.223 0.085 0.000 2.375 175 L HA 0.460 4.800 4.340 0.000 0.000 0.271 175 L C -0.206 176.681 176.870 0.028 0.000 1.107 175 L CA -0.583 54.309 54.840 0.087 0.000 0.806 175 L CB 0.982 43.084 42.059 0.072 0.000 1.146 175 L HN 0.517 nan 8.230 nan 0.000 0.447 176 L N 4.585 125.809 121.223 0.001 0.000 2.265 176 L HA 0.483 4.823 4.340 0.000 0.000 0.289 176 L C -0.441 176.407 176.870 -0.037 0.000 1.033 176 L CA 0.140 54.949 54.840 -0.050 0.000 0.814 176 L CB 0.675 42.667 42.059 -0.112 0.000 1.203 176 L HN 0.326 nan 8.230 nan 0.000 0.423 177 I N 5.927 126.467 120.570 -0.050 0.000 2.336 177 I HA 0.442 4.612 4.170 0.000 0.000 0.292 177 I C -0.638 175.316 176.117 -0.272 0.000 0.991 177 I CA -0.739 60.517 61.300 -0.073 0.000 1.227 177 I CB 1.633 39.670 38.000 0.062 0.000 1.366 177 I HN 0.252 nan 8.210 nan 0.000 0.466 178 V N 4.893 124.649 119.914 -0.264 0.000 2.604 178 V HA 0.265 4.385 4.120 0.000 0.000 0.305 178 V C -0.396 175.387 176.094 -0.518 0.000 1.043 178 V CA -0.639 61.444 62.300 -0.363 0.000 0.888 178 V CB 2.211 33.966 31.823 -0.113 0.000 0.995 178 V HN 0.666 nan 8.190 nan 0.000 0.429 179 D N 4.046 124.047 120.400 -0.665 0.000 2.396 179 D HA 0.438 5.078 4.640 0.000 0.000 0.225 179 D C 0.295 176.290 176.300 -0.508 0.000 1.121 179 D CA -0.259 53.224 54.000 -0.863 0.000 0.853 179 D CB 1.850 42.365 40.800 -0.476 0.000 1.043 179 D HN 0.641 nan 8.370 nan 0.000 0.500 180 A N 3.872 126.364 122.820 -0.547 0.000 2.630 180 A HA 0.212 4.532 4.320 0.000 0.000 0.290 180 A C 1.767 179.171 177.584 -0.301 0.000 1.267 180 A CA -0.293 51.558 52.037 -0.309 0.000 0.950 180 A CB 0.052 18.792 19.000 -0.434 0.000 1.144 180 A HN 0.462 nan 8.150 nan 0.000 0.527 181 V N -0.259 119.438 119.914 -0.362 0.000 2.324 181 V HA -0.293 3.828 4.120 0.000 0.000 0.250 181 V C 2.692 178.659 176.094 -0.212 0.000 1.060 181 V CA 2.499 64.633 62.300 -0.276 0.000 1.042 181 V CB -0.626 30.995 31.823 -0.336 0.000 0.650 181 V HN 0.656 nan 8.190 nan 0.000 0.450 182 A N -0.524 122.176 122.820 -0.200 0.000 2.303 182 A HA 0.112 4.433 4.320 0.000 0.000 0.217 182 A C 2.236 179.753 177.584 -0.111 0.000 1.205 182 A CA 0.940 52.899 52.037 -0.129 0.000 0.875 182 A CB -0.030 18.919 19.000 -0.085 0.000 0.910 182 A HN 0.613 nan 8.150 nan 0.000 0.501 183 S N -0.922 114.703 115.700 -0.125 0.000 2.502 183 S HA 0.233 4.703 4.470 0.000 0.000 0.228 183 S C 0.461 175.014 174.600 -0.077 0.000 1.061 183 S CA -0.276 57.862 58.200 -0.103 0.000 0.935 183 S CB -0.670 62.444 63.200 -0.143 0.000 0.809 183 S HN 0.218 nan 8.310 nan 0.000 0.510 184 L N 2.855 123.992 121.223 -0.144 0.000 2.640 184 L HA 0.077 4.417 4.340 0.000 0.000 0.280 184 L C 0.599 177.373 176.870 -0.160 0.000 1.229 184 L CA 0.655 55.370 54.840 -0.208 0.000 0.919 184 L CB -0.627 41.241 42.059 -0.317 0.000 1.168 184 L HN 0.717 nan 8.230 nan 0.000 0.496 185 C N 1.655 120.865 119.300 -0.149 0.000 4.933 185 C HA -0.162 4.298 4.460 0.000 0.000 0.249 185 C C 1.555 176.497 174.990 -0.080 0.000 1.406 185 C CA 0.538 59.480 59.018 -0.127 0.000 1.505 185 C CB -2.562 25.100 27.740 -0.130 0.000 1.870 185 C HN 1.091 nan 8.230 nan 0.000 0.651 186 G N -1.012 107.751 108.800 -0.060 0.000 2.848 186 G HA2 0.475 4.435 3.960 0.000 0.000 0.213 186 G HA3 0.475 4.435 3.960 0.000 0.000 0.213 186 G C 0.197 175.094 174.900 -0.005 0.000 1.101 186 G CA 1.038 46.116 45.100 -0.037 0.000 0.778 186 G HN 1.524 nan 8.290 nan 0.000 0.536 187 V N -3.161 116.767 119.914 0.022 0.000 3.114 187 V HA 0.741 4.861 4.120 0.000 0.000 0.308 187 V C -3.058 173.096 176.094 0.099 0.000 1.168 187 V CA -2.858 59.492 62.300 0.083 0.000 1.015 187 V CB 1.919 33.817 31.823 0.125 0.000 1.050 187 V HN -0.098 nan 8.190 nan 0.000 0.433 188 P HA 0.299 nan 4.420 nan 0.000 0.265 188 P C -1.292 175.979 177.300 -0.048 0.000 1.187 188 P CA 0.604 63.691 63.100 -0.022 0.000 0.766 188 P CB -0.039 31.775 31.700 0.190 0.000 0.820 189 F N 3.461 122.931 119.950 -0.801 0.000 2.588 189 F HA 0.463 4.991 4.527 0.001 0.000 0.314 189 F C -1.572 173.368 175.800 -1.432 0.000 1.134 189 F CA -0.660 56.808 58.000 -0.886 0.000 0.961 189 F CB 1.378 40.192 39.000 -0.310 0.000 1.239 189 F HN 0.218 nan 8.300 nan 0.000 0.448 190 Y N 7.487 126.676 120.300 -1.852 0.000 2.594 190 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 190 Y C 0.926 176.195 175.900 -1.052 0.000 1.019 190 Y CA -0.694 56.664 58.100 -1.236 0.000 1.306 190 Y CB 1.563 39.244 38.460 -1.298 0.000 1.094 190 Y HN 0.731 nan 8.280 nan 0.000 0.534 191 M N 0.660 120.021 119.600 -0.399 0.000 2.080 191 M HA -0.236 4.244 4.480 0.000 0.000 0.260 191 M C 0.735 176.970 176.300 -0.108 0.000 1.068 191 M CA 2.205 57.401 55.300 -0.172 0.000 1.109 191 M CB 0.148 32.817 32.600 0.116 0.000 1.342 191 M HN 0.637 nan 8.290 nan 0.000 0.405 192 D N 0.020 120.380 120.400 -0.067 0.000 2.103 192 D HA -0.104 4.536 4.640 0.000 0.000 0.199 192 D C 1.935 178.221 176.300 -0.022 0.000 0.978 192 D CA 1.214 55.201 54.000 -0.022 0.000 0.829 192 D CB -0.264 40.533 40.800 -0.005 0.000 0.981 192 D HN 0.341 nan 8.370 nan 0.000 0.464 193 K N -0.090 120.258 120.400 -0.086 0.000 2.063 193 K HA -0.138 4.183 4.320 0.000 0.000 0.208 193 K C 1.609 178.289 176.600 0.132 0.000 1.048 193 K CA 0.881 57.138 56.287 -0.051 0.000 0.928 193 K CB -0.103 32.279 32.500 -0.197 0.000 0.713 193 K HN 0.250 nan 8.250 nan 0.000 0.442 194 W N 1.215 122.456 121.300 -0.098 0.000 3.180 194 W HA 0.088 4.748 4.660 0.000 0.000 0.254 194 W C -0.256 176.194 176.519 -0.115 0.000 1.318 194 W CA -0.064 57.197 57.345 -0.140 0.000 1.608 194 W CB -0.703 28.605 29.460 -0.253 0.000 1.124 194 W HN 0.223 nan 8.180 nan 0.000 0.694 195 E N -0.423 119.860 120.200 0.139 0.000 2.416 195 E HA -0.234 4.116 4.350 0.000 0.000 0.249 195 E C -0.214 176.465 176.600 0.132 0.000 1.124 195 E CA 0.163 56.658 56.400 0.159 0.000 0.732 195 E CB -1.680 28.137 29.700 0.194 0.000 1.286 195 E HN 0.187 nan 8.360 nan 0.000 0.394 196 I N 0.501 121.114 120.570 0.071 0.000 2.396 196 I HA 0.074 4.245 4.170 0.000 0.000 0.292 196 I C 1.419 177.566 176.117 0.050 0.000 0.999 196 I CA -0.285 61.034 61.300 0.032 0.000 1.310 196 I CB 0.931 38.935 38.000 0.007 0.000 1.404 196 I HN 0.028 nan 8.210 nan 0.000 0.496 197 D N 4.800 125.231 120.400 0.051 0.000 2.327 197 D HA 0.187 4.827 4.640 0.000 0.000 0.205 197 D C 0.301 176.598 176.300 -0.006 0.000 0.989 197 D CA 0.582 54.611 54.000 0.049 0.000 0.873 197 D CB 0.786 41.640 40.800 0.091 0.000 0.955 197 D HN 0.565 nan 8.370 nan 0.000 0.515 198 A N 0.698 123.499 122.820 -0.031 0.000 2.491 198 A HA 0.515 4.835 4.320 0.000 0.000 0.293 198 A C -1.432 176.099 177.584 -0.089 0.000 1.047 198 A CA -0.529 51.474 52.037 -0.057 0.000 0.735 198 A CB 1.960 20.954 19.000 -0.010 0.000 1.281 198 A HN -0.054 nan 8.150 nan 0.000 0.398 199 V N 3.330 123.131 119.914 -0.188 0.000 3.049 199 V HA 0.914 5.034 4.120 0.000 0.000 0.309 199 V C -1.927 174.027 176.094 -0.233 0.000 1.148 199 V CA -0.719 61.412 62.300 -0.282 0.000 0.990 199 V CB 2.323 33.893 31.823 -0.422 0.000 1.039 199 V HN 1.488 nan 8.190 nan 0.000 0.430 200 Y N 1.918 122.080 120.300 -0.229 0.000 2.524 200 Y HA 0.909 5.459 4.550 0.000 0.000 0.347 200 Y C -0.247 175.638 175.900 -0.024 0.000 1.005 200 Y CA -0.493 57.546 58.100 -0.103 0.000 1.025 200 Y CB 1.646 40.043 38.460 -0.105 0.000 1.275 200 Y HN 0.666 nan 8.280 nan 0.000 0.460 201 T N -0.095 114.546 114.554 0.145 0.000 2.804 201 T HA 0.860 5.210 4.350 0.000 0.000 0.272 201 T C -0.040 174.680 174.700 0.033 0.000 0.986 201 T CA -0.675 61.411 62.100 -0.023 0.000 0.999 201 T CB 1.438 70.254 68.868 -0.088 0.000 1.307 201 T HN 1.101 nan 8.240 nan 0.000 0.586 202 G N -1.187 107.588 108.800 -0.041 0.000 2.448 202 G HA2 0.567 4.527 3.960 0.000 0.000 0.324 202 G HA3 0.567 4.527 3.960 0.000 0.000 0.324 202 G C 0.802 175.682 174.900 -0.033 0.000 1.203 202 G CA -0.376 44.712 45.100 -0.021 0.000 0.954 202 G HN 0.861 nan 8.290 nan 0.000 0.480 203 A N 0.764 123.579 122.820 -0.008 0.000 1.883 203 A HA -0.012 4.308 4.320 0.000 0.000 0.217 203 A C 1.704 179.285 177.584 -0.006 0.000 1.186 203 A CA 1.795 53.829 52.037 -0.005 0.000 0.624 203 A CB -0.476 18.537 19.000 0.022 0.000 0.822 203 A HN 0.755 nan 8.150 nan 0.000 0.444 207 L N 2.493 123.680 121.223 -0.060 0.000 2.191 207 L HA 0.373 4.714 4.340 0.000 0.000 0.212 207 L C 1.845 178.701 176.870 -0.024 0.000 1.103 207 L CA 2.379 57.188 54.840 -0.052 0.000 0.769 207 L CB -0.886 41.136 42.059 -0.062 0.000 0.908 207 L HN 0.756 nan 8.230 nan 0.000 0.438 208 G N -0.828 107.964 108.800 -0.013 0.000 2.298 208 G HA2 -0.055 3.905 3.960 0.000 0.000 0.287 208 G HA3 -0.055 3.905 3.960 0.000 0.000 0.287 208 G C 0.186 175.093 174.900 0.012 0.000 1.075 208 G CA 0.202 45.304 45.100 0.003 0.000 0.960 208 G HN 0.683 nan 8.290 nan 0.000 0.502 209 A N 0.155 122.983 122.820 0.013 0.000 2.384 209 A HA 1.011 5.331 4.320 0.000 0.000 0.312 209 A C -2.221 175.383 177.584 0.033 0.000 1.113 209 A CA -1.629 50.423 52.037 0.025 0.000 0.779 209 A CB 2.111 21.123 19.000 0.020 0.000 1.307 209 A HN 0.222 nan 8.150 nan 0.000 0.436 210 P HA 0.305 nan 4.420 nan 0.000 0.275 210 P C -2.684 174.647 177.300 0.052 0.000 1.228 210 P CA -1.121 62.009 63.100 0.050 0.000 0.786 210 P CB 0.151 31.884 31.700 0.055 0.000 0.927 211 P HA 0.137 nan 4.420 nan 0.000 0.272 211 P C 0.753 178.097 177.300 0.073 0.000 1.240 211 P CA 0.477 63.615 63.100 0.063 0.000 0.791 211 P CB 0.254 31.996 31.700 0.070 0.000 0.978 212 G N -0.109 108.740 108.800 0.082 0.000 2.296 212 G HA2 -0.134 3.826 3.960 0.000 0.000 0.188 212 G HA3 -0.134 3.826 3.960 0.000 0.000 0.188 212 G C -0.242 174.727 174.900 0.114 0.000 1.000 212 G CA -0.091 45.069 45.100 0.100 0.000 0.672 212 G HN 0.604 nan 8.290 nan 0.000 0.483 213 I N 1.291 121.919 120.570 0.096 0.000 2.647 213 I HA 0.686 4.856 4.170 0.000 0.000 0.295 213 I C -1.164 174.993 176.117 0.066 0.000 1.078 213 I CA -0.684 60.677 61.300 0.102 0.000 1.048 213 I CB 2.329 40.399 38.000 0.116 0.000 1.239 213 I HN -0.025 nan 8.210 nan 0.000 0.421 214 T N 7.187 121.769 114.554 0.047 0.000 2.930 214 T HA 0.401 4.751 4.350 0.000 0.000 0.313 214 T C -2.683 172.019 174.700 0.003 0.000 1.019 214 T CA -0.985 61.132 62.100 0.028 0.000 1.004 214 T CB 1.585 70.459 68.868 0.011 0.000 0.987 214 T HN 0.274 nan 8.240 nan 0.000 0.456 215 P HA 0.379 nan 4.420 nan 0.000 0.271 215 P C -0.429 176.976 177.300 0.175 0.000 1.220 215 P CA -0.387 62.738 63.100 0.042 0.000 0.768 215 P CB 0.345 32.050 31.700 0.008 0.000 0.848 216 I N -1.037 119.575 120.570 0.071 0.000 3.239 216 I HA 0.867 5.037 4.170 0.000 0.000 0.314 216 I C -0.812 175.249 176.117 -0.093 0.000 1.126 216 I CA -1.058 60.241 61.300 -0.001 0.000 0.973 216 I CB 2.582 40.537 38.000 -0.075 0.000 1.252 216 I HN 0.171 nan 8.210 nan 0.000 0.463 217 S N 2.439 117.967 115.700 -0.286 0.000 2.562 217 S HA 0.685 5.155 4.470 0.000 0.000 0.274 217 S C -1.025 173.461 174.600 -0.189 0.000 1.160 217 S CA -0.707 57.348 58.200 -0.241 0.000 0.933 217 S CB 1.293 64.286 63.200 -0.345 0.000 1.100 217 S HN 0.784 nan 8.310 nan 0.000 0.468 218 I N 1.917 122.429 120.570 -0.096 0.000 2.569 218 I HA 0.770 4.940 4.170 0.000 0.000 0.296 218 I C 0.183 176.286 176.117 -0.023 0.000 1.028 218 I CA -0.769 60.499 61.300 -0.054 0.000 1.082 218 I CB 2.144 40.129 38.000 -0.025 0.000 1.264 218 I HN 0.609 nan 8.210 nan 0.000 0.429 219 S N 3.601 119.293 115.700 -0.014 0.000 2.600 219 S HA 0.379 4.849 4.470 0.000 0.000 0.265 219 S C -1.825 172.777 174.600 0.003 0.000 1.325 219 S CA -0.773 57.425 58.200 -0.002 0.000 1.002 219 S CB 0.716 63.919 63.200 0.005 0.000 0.921 219 S HN 0.628 nan 8.310 nan 0.000 0.554 220 P HA -0.089 nan 4.420 nan 0.000 0.217 220 P C 1.340 178.631 177.300 -0.015 0.000 1.148 220 P CA 1.229 64.329 63.100 -0.001 0.000 0.828 220 P CB 0.056 31.751 31.700 -0.008 0.000 0.783 221 K N -0.269 120.115 120.400 -0.028 0.000 2.026 221 K HA -0.114 4.206 4.320 0.000 0.000 0.208 221 K C 2.031 178.623 176.600 -0.013 0.000 1.048 221 K CA 1.641 57.906 56.287 -0.037 0.000 0.929 221 K CB -0.691 31.767 32.500 -0.069 0.000 0.713 221 K HN -0.036 nan 8.250 nan 0.000 0.439 222 A N 0.725 123.546 122.820 0.001 0.000 1.929 222 A HA -0.092 4.228 4.320 0.000 0.000 0.216 222 A C 1.990 179.573 177.584 -0.001 0.000 1.176 222 A CA 1.125 53.167 52.037 0.007 0.000 0.628 222 A CB -0.593 18.413 19.000 0.011 0.000 0.816 222 A HN 0.373 nan 8.150 nan 0.000 0.444 223 L N 0.519 121.743 121.223 0.001 0.000 2.042 223 L HA -0.180 4.160 4.340 0.000 0.000 0.210 223 L C 1.833 178.684 176.870 -0.032 0.000 1.076 223 L CA 2.835 57.673 54.840 -0.003 0.000 0.749 223 L CB -0.869 41.205 42.059 0.025 0.000 0.893 223 L HN 0.446 nan 8.230 nan 0.000 0.432 224 D N -1.119 119.264 120.400 -0.029 0.000 2.117 224 D HA -0.163 4.477 4.640 0.000 0.000 0.197 224 D C 2.171 178.454 176.300 -0.029 0.000 0.987 224 D CA 1.396 55.374 54.000 -0.035 0.000 0.829 224 D CB -0.008 40.774 40.800 -0.030 0.000 0.961 224 D HN 0.217 nan 8.370 nan 0.000 0.460 225 V N 0.647 120.551 119.914 -0.017 0.000 2.392 225 V HA -0.237 3.883 4.120 0.000 0.000 0.249 225 V C 2.492 178.577 176.094 -0.016 0.000 1.059 225 V CA 1.323 63.617 62.300 -0.010 0.000 1.051 225 V CB -0.394 31.429 31.823 0.001 0.000 0.658 225 V HN 0.312 nan 8.190 nan 0.000 0.455 226 I N -0.683 119.873 120.570 -0.022 0.000 2.202 226 I HA -0.170 4.000 4.170 0.000 0.000 0.242 226 I C 2.695 178.787 176.117 -0.041 0.000 1.091 226 I CA 1.230 62.513 61.300 -0.028 0.000 1.368 226 I CB -0.532 37.451 38.000 -0.029 0.000 1.058 226 I HN 0.190 nan 8.210 nan 0.000 0.410 227 R N 1.137 121.602 120.500 -0.058 0.000 2.170 227 R HA -0.156 4.184 4.340 0.000 0.000 0.242 227 R C 0.767 177.041 176.300 -0.044 0.000 1.145 227 R CA 1.324 57.383 56.100 -0.069 0.000 0.984 227 R CB -0.874 29.373 30.300 -0.088 0.000 0.869 227 R HN 0.512 nan 8.270 nan 0.000 0.455 228 N N 0.363 119.045 118.700 -0.031 0.000 2.320 228 N HA 0.086 4.826 4.740 0.000 0.000 0.237 228 N C -0.470 175.033 175.510 -0.012 0.000 1.129 228 N CA -0.202 52.836 53.050 -0.020 0.000 0.854 228 N CB 0.495 38.971 38.487 -0.017 0.000 1.083 228 N HN 0.006 nan 8.380 nan 0.000 0.504 229 R N 0.284 120.777 120.500 -0.012 0.000 2.694 229 R HA 0.200 4.540 4.340 0.000 0.000 0.268 229 R C 0.889 177.189 176.300 -0.000 0.000 1.061 229 R CA 0.117 56.214 56.100 -0.004 0.000 1.133 229 R CB 0.847 31.144 30.300 -0.005 0.000 1.020 229 R HN 0.190 nan 8.270 nan 0.000 0.475 230 R N -0.081 120.422 120.500 0.005 0.000 2.246 230 R HA 0.025 4.365 4.340 0.000 0.000 0.199 230 R C 0.043 176.350 176.300 0.012 0.000 0.984 230 R CA 0.773 56.877 56.100 0.008 0.000 1.015 230 R CB 0.464 30.770 30.300 0.010 0.000 0.930 230 R HN 0.686 nan 8.270 nan 0.000 0.475 231 T N -1.779 112.784 114.554 0.014 0.000 2.909 231 T HA 0.375 4.725 4.350 0.000 0.000 0.299 231 T C -0.588 174.124 174.700 0.021 0.000 1.073 231 T CA -1.108 61.004 62.100 0.020 0.000 0.999 231 T CB 2.495 71.378 68.868 0.025 0.000 1.098 231 T HN -0.181 nan 8.240 nan 0.000 0.477 232 K N 1.808 122.226 120.400 0.029 0.000 2.469 232 K HA 0.312 4.633 4.320 0.000 0.000 0.274 232 K C 0.944 177.565 176.600 0.035 0.000 0.983 232 K CA -0.195 56.114 56.287 0.036 0.000 0.974 232 K CB 0.344 32.877 32.500 0.056 0.000 0.913 232 K HN 0.832 nan 8.250 nan 0.000 0.493 233 S N 1.537 117.255 115.700 0.030 0.000 2.585 233 S HA 0.077 4.547 4.470 0.000 0.000 0.273 233 S C 0.758 175.386 174.600 0.047 0.000 1.339 233 S CA -0.465 57.747 58.200 0.019 0.000 1.028 233 S CB 1.287 64.493 63.200 0.009 0.000 0.906 233 S HN 0.538 nan 8.310 nan 0.000 0.528 234 K N 0.382 120.808 120.400 0.044 0.000 2.211 234 K HA 0.086 4.406 4.320 0.000 0.000 0.203 234 K C -0.254 176.409 176.600 0.104 0.000 1.050 234 K CA 0.751 57.099 56.287 0.102 0.000 0.945 234 K CB -0.058 32.554 32.500 0.187 0.000 0.732 234 K HN 0.507 nan 8.250 nan 0.000 0.451 235 V N 1.645 121.604 119.914 0.074 0.000 2.350 235 V HA 0.087 4.207 4.120 0.000 0.000 0.285 235 V C 0.223 176.300 176.094 -0.028 0.000 1.014 235 V CA -0.666 61.597 62.300 -0.061 0.000 0.831 235 V CB 1.083 32.681 31.823 -0.375 0.000 1.000 235 V HN 0.136 nan 8.190 nan 0.000 0.433 236 F N 4.974 124.875 119.950 -0.082 0.000 2.095 236 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 236 F C 1.964 177.829 175.800 0.109 0.000 1.104 236 F CA 2.293 60.311 58.000 0.029 0.000 1.232 236 F CB -0.114 38.907 39.000 0.034 0.000 0.987 236 F HN 0.595 nan 8.300 nan 0.000 0.475 237 Y N 0.269 120.571 120.300 0.004 0.000 2.241 237 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 237 Y C 0.853 176.764 175.900 0.018 0.000 1.166 237 Y CA 2.084 60.094 58.100 -0.151 0.000 1.203 237 Y CB -0.643 37.573 38.460 -0.406 0.000 0.977 237 Y HN 0.316 nan 8.280 nan 0.000 0.529 238 W N -0.085 121.283 121.300 0.112 0.000 2.128 238 W HA 0.326 4.986 4.660 -0.000 0.000 0.356 238 W C -0.742 175.753 176.519 -0.040 0.000 0.891 238 W CA -1.626 55.713 57.345 -0.009 0.000 2.408 238 W CB -1.116 28.347 29.460 0.004 0.000 1.234 238 W HN -0.182 nan 8.180 nan 0.000 0.597 239 D N 1.897 122.354 120.400 0.094 0.000 2.401 239 D HA -0.041 4.599 4.640 0.000 0.000 0.254 239 D C 0.851 177.119 176.300 -0.054 0.000 1.192 239 D CA 0.197 54.198 54.000 0.002 0.000 0.885 239 D CB 1.298 42.029 40.800 -0.115 0.000 1.147 239 D HN 0.072 nan 8.370 nan 0.000 0.478 240 L N 4.360 125.588 121.223 0.009 0.000 2.376 240 L HA -0.018 4.322 4.340 0.000 0.000 0.219 240 L C 2.112 179.033 176.870 0.085 0.000 1.133 240 L CA 0.802 55.659 54.840 0.028 0.000 0.816 240 L CB -0.686 41.395 42.059 0.036 0.000 0.933 240 L HN 0.582 nan 8.230 nan 0.000 0.449 241 L N -1.748 119.486 121.223 0.018 0.000 2.056 241 L HA -0.196 4.145 4.340 0.000 0.000 0.207 241 L C 2.343 179.254 176.870 0.069 0.000 1.078 241 L CA 1.051 55.906 54.840 0.025 0.000 0.749 241 L CB -0.480 41.525 42.059 -0.090 0.000 0.901 241 L HN 0.209 nan 8.230 nan 0.000 0.433 242 L N -0.782 120.358 121.223 -0.138 0.000 2.044 242 L HA -0.201 4.139 4.340 0.000 0.000 0.205 242 L C 2.569 179.192 176.870 -0.412 0.000 1.075 242 L CA 0.733 55.368 54.840 -0.341 0.000 0.747 242 L CB -0.447 41.206 42.059 -0.675 0.000 0.903 242 L HN 0.215 nan 8.230 nan 0.000 0.435 243 L N 0.406 121.385 121.223 -0.408 0.000 2.017 243 L HA -0.084 4.256 4.340 0.000 0.000 0.208 243 L C 2.411 179.364 176.870 0.138 0.000 1.073 243 L CA 2.156 56.938 54.840 -0.098 0.000 0.745 243 L CB -1.067 41.004 42.059 0.019 0.000 0.894 243 L HN 0.156 nan 8.230 nan 0.000 0.432 244 G N -0.640 108.194 108.800 0.057 0.000 2.432 244 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 244 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 244 G C 1.518 176.286 174.900 -0.221 0.000 1.135 244 G CA 0.802 45.825 45.100 -0.128 0.000 0.767 244 G HN 0.562 nan 8.290 nan 0.000 0.550 245 N N 0.010 118.763 118.700 0.088 0.000 2.043 245 N HA -0.224 4.516 4.740 0.000 0.000 0.193 245 N C 2.033 177.578 175.510 0.057 0.000 1.037 245 N CA 1.619 54.752 53.050 0.137 0.000 0.851 245 N CB -0.407 38.203 38.487 0.207 0.000 1.027 245 N HN 0.380 nan 8.380 nan 0.000 0.422 246 Y N -0.129 120.175 120.300 0.006 0.000 2.293 246 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 246 Y C 1.465 177.299 175.900 -0.110 0.000 1.137 246 Y CA 1.362 59.439 58.100 -0.038 0.000 1.202 246 Y CB -0.706 37.747 38.460 -0.011 0.000 0.990 246 Y HN 0.112 nan 8.280 nan 0.000 0.537 247 W N 0.806 121.940 121.300 -0.278 0.000 3.077 247 W HA 0.243 4.904 4.660 0.001 0.000 0.245 247 W C 1.558 177.858 176.519 -0.364 0.000 1.316 247 W CA 1.361 58.505 57.345 -0.336 0.000 1.537 247 W CB -0.407 28.942 29.460 -0.185 0.000 1.131 247 W HN 0.257 nan 8.180 nan 0.000 0.695 248 G N -0.444 108.222 108.800 -0.224 0.000 2.289 248 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 248 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 248 G C 0.356 175.121 174.900 -0.225 0.000 1.089 248 G CA 0.026 44.975 45.100 -0.252 0.000 0.939 248 G HN 0.317 nan 8.290 nan 0.000 0.499 249 C N -0.877 118.181 119.300 -0.402 0.000 2.780 249 C HA 0.458 4.918 4.460 0.000 0.000 0.267 249 C C 1.041 175.781 174.990 -0.418 0.000 1.266 249 C CA 0.102 58.820 59.018 -0.500 0.000 1.709 249 C CB -0.971 26.289 27.740 -0.800 0.000 1.975 249 C HN 0.585 nan 8.230 nan 0.000 0.582 250 Y N -0.141 120.152 120.300 -0.011 0.000 2.630 250 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 250 Y C -0.021 175.868 175.900 -0.018 0.000 1.051 250 Y CA -1.157 56.935 58.100 -0.013 0.000 1.121 250 Y CB 0.613 39.067 38.460 -0.010 0.000 1.299 250 Y HN -0.072 nan 8.280 nan 0.000 0.498 251 D N 2.328 122.829 120.400 0.168 0.000 2.713 251 D HA 0.143 4.784 4.640 0.000 0.000 0.229 251 D C -0.817 175.530 176.300 0.079 0.000 1.136 251 D CA 0.260 54.308 54.000 0.079 0.000 1.010 251 D CB -0.082 40.749 40.800 0.052 0.000 1.084 251 D HN 0.610 nan 8.370 nan 0.000 0.495 252 E N 0.987 121.242 120.200 0.091 0.000 2.367 252 E HA 0.382 4.732 4.350 0.000 0.000 0.273 252 E C -2.489 174.145 176.600 0.056 0.000 0.903 252 E CA -1.923 54.525 56.400 0.080 0.000 0.764 252 E CB 1.946 31.716 29.700 0.117 0.000 1.252 252 E HN -0.017 nan 8.360 nan 0.000 0.446 253 P HA 0.072 nan 4.420 nan 0.000 0.271 253 P C -0.973 176.385 177.300 0.097 0.000 1.216 253 P CA -0.232 62.905 63.100 0.061 0.000 0.776 253 P CB 0.598 32.342 31.700 0.074 0.000 0.881 254 K N 3.101 123.551 120.400 0.083 0.000 2.412 254 K HA 0.199 4.519 4.320 0.000 0.000 0.281 254 K C 0.541 177.393 176.600 0.419 0.000 1.027 254 K CA 0.041 56.418 56.287 0.150 0.000 0.989 254 K CB 0.613 33.056 32.500 -0.095 0.000 0.935 254 K HN 0.390 nan 8.250 nan 0.000 0.475 255 R N 1.682 122.444 120.500 0.436 0.000 2.778 255 R HA 0.161 4.501 4.340 0.000 0.000 0.277 255 R C -0.777 175.895 176.300 0.619 0.000 0.977 255 R CA -1.054 55.341 56.100 0.491 0.000 0.950 255 R CB 0.930 31.402 30.300 0.288 0.000 1.165 255 R HN 0.499 nan 8.270 nan 0.000 0.474 256 Y N 2.673 123.272 120.300 0.497 0.000 2.717 256 Y HA -0.125 4.425 4.550 0.001 0.000 0.330 256 Y C 0.572 176.617 175.900 0.242 0.000 1.217 256 Y CA 1.065 59.369 58.100 0.341 0.000 1.506 256 Y CB 0.152 38.755 38.460 0.238 0.000 1.268 256 Y HN 0.612 nan 8.280 nan 0.000 0.561 257 H N 4.989 123.625 119.070 -0.724 0.000 2.398 257 H HA 0.139 4.696 4.556 0.000 0.000 0.279 257 H C -0.320 174.511 175.328 -0.828 0.000 1.114 257 H CA 0.569 56.272 56.048 -0.576 0.000 1.609 257 H CB 0.507 30.091 29.762 -0.297 0.000 1.460 257 H HN 0.784 nan 8.280 nan 0.000 0.608 258 H N -0.200 118.379 119.070 -0.819 0.000 2.949 258 H HA 0.291 4.847 4.556 0.000 0.000 0.356 258 H C -1.092 174.145 175.328 -0.153 0.000 1.212 258 H CA -0.728 55.037 56.048 -0.472 0.000 1.136 258 H CB 1.178 30.774 29.762 -0.276 0.000 1.869 258 H HN 0.075 nan 8.280 nan 0.000 0.556 259 T N 2.391 117.034 114.554 0.147 0.000 2.814 259 T HA 0.317 4.667 4.350 0.000 0.000 0.297 259 T C 0.900 175.627 174.700 0.046 0.000 0.956 259 T CA -0.418 61.719 62.100 0.061 0.000 1.123 259 T CB 0.344 69.297 68.868 0.141 0.000 0.902 259 T HN 0.511 nan 8.240 nan 0.000 0.528 260 V N 0.928 120.786 119.914 -0.094 0.000 3.036 260 V HA 0.795 4.916 4.120 0.000 0.000 0.308 260 V C 0.545 176.668 176.094 0.049 0.000 1.070 260 V CA -1.407 60.918 62.300 0.042 0.000 1.056 260 V CB 0.712 32.556 31.823 0.034 0.000 1.084 260 V HN 0.911 nan 8.190 nan 0.000 0.471 261 A N 2.152 125.021 122.820 0.081 0.000 2.922 261 A HA 0.432 4.752 4.320 0.000 0.000 0.298 261 A C 1.457 178.960 177.584 -0.135 0.000 1.588 261 A CA 0.227 52.272 52.037 0.014 0.000 1.288 261 A CB -0.975 18.065 19.000 0.066 0.000 1.130 261 A HN 1.143 nan 8.150 nan 0.000 0.557 262 S N 2.225 117.781 115.700 -0.240 0.000 2.372 262 S HA -0.258 4.212 4.470 0.000 0.000 0.227 262 S C 1.778 175.759 174.600 -1.032 0.000 1.044 262 S CA 1.893 59.713 58.200 -0.633 0.000 1.050 262 S CB -0.447 62.440 63.200 -0.521 0.000 0.901 262 S HN 0.856 nan 8.310 nan 0.000 0.447 263 N N 1.771 120.186 118.700 -0.475 0.000 2.142 263 N HA 0.014 4.755 4.740 0.000 0.000 0.186 263 N C 1.791 177.231 175.510 -0.117 0.000 1.023 263 N CA 1.100 54.030 53.050 -0.200 0.000 0.852 263 N CB -0.449 38.053 38.487 0.025 0.000 0.998 263 N HN 0.368 nan 8.380 nan 0.000 0.424 264 L N 1.049 122.218 121.223 -0.090 0.000 2.083 264 L HA -0.087 4.253 4.340 0.000 0.000 0.209 264 L C 2.292 179.146 176.870 -0.026 0.000 1.083 264 L CA 0.849 55.681 54.840 -0.014 0.000 0.752 264 L CB -0.347 41.730 42.059 0.031 0.000 0.899 264 L HN 0.096 nan 8.230 nan 0.000 0.433 265 I N -0.914 119.574 120.570 -0.136 0.000 2.286 265 I HA -0.277 3.893 4.170 0.000 0.000 0.245 265 I C 2.337 178.457 176.117 0.005 0.000 1.104 265 I CA 1.361 62.620 61.300 -0.068 0.000 1.397 265 I CB -0.278 37.649 38.000 -0.122 0.000 1.072 265 I HN 0.083 nan 8.210 nan 0.000 0.417 266 F N 0.953 120.935 119.950 0.053 0.000 2.095 266 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 266 F C 2.736 178.559 175.800 0.037 0.000 1.104 266 F CA 0.831 58.853 58.000 0.036 0.000 1.232 266 F CB -0.731 38.284 39.000 0.026 0.000 0.987 266 F HN 0.045 nan 8.300 nan 0.000 0.475 267 A N 0.472 123.419 122.820 0.212 0.000 1.865 267 A HA -0.224 4.096 4.320 0.000 0.000 0.217 267 A C 2.067 179.711 177.584 0.099 0.000 1.191 267 A CA 1.828 53.945 52.037 0.133 0.000 0.623 267 A CB -1.122 17.937 19.000 0.098 0.000 0.826 267 A HN 0.367 nan 8.150 nan 0.000 0.444 268 L N -0.219 121.057 121.223 0.088 0.000 2.042 268 L HA -0.167 4.173 4.340 0.000 0.000 0.210 268 L C 2.482 179.395 176.870 0.071 0.000 1.076 268 L CA 2.345 57.226 54.840 0.068 0.000 0.749 268 L CB -0.640 41.462 42.059 0.073 0.000 0.893 268 L HN 0.427 nan 8.230 nan 0.000 0.432 269 R N -0.087 120.474 120.500 0.103 0.000 2.096 269 R HA -0.186 4.154 4.340 0.000 0.000 0.240 269 R C 2.049 178.392 176.300 0.072 0.000 1.139 269 R CA 1.948 58.107 56.100 0.098 0.000 0.952 269 R CB -0.490 29.893 30.300 0.139 0.000 0.854 269 R HN 0.496 nan 8.270 nan 0.000 0.436 270 E N 0.246 120.493 120.200 0.078 0.000 2.077 270 E HA -0.138 4.212 4.350 0.000 0.000 0.193 270 E C 1.929 178.550 176.600 0.037 0.000 0.989 270 E CA 1.239 57.670 56.400 0.052 0.000 0.800 270 E CB -0.321 29.412 29.700 0.055 0.000 0.746 270 E HN 0.434 nan 8.360 nan 0.000 0.452 271 A N 1.373 124.215 122.820 0.037 0.000 1.883 271 A HA -0.163 4.157 4.320 0.000 0.000 0.217 271 A C 2.417 180.009 177.584 0.013 0.000 1.186 271 A CA 1.267 53.316 52.037 0.020 0.000 0.624 271 A CB -0.799 18.210 19.000 0.015 0.000 0.822 271 A HN 0.178 nan 8.150 nan 0.000 0.444 272 L N -0.715 120.517 121.223 0.016 0.000 2.046 272 L HA -0.206 4.134 4.340 0.000 0.000 0.208 272 L C 3.088 179.976 176.870 0.030 0.000 1.077 272 L CA 1.083 55.936 54.840 0.021 0.000 0.747 272 L CB -0.632 41.439 42.059 0.020 0.000 0.896 272 L HN 0.428 nan 8.230 nan 0.000 0.432 273 A N -0.407 122.426 122.820 0.021 0.000 1.908 273 A HA -0.283 4.037 4.320 0.000 0.000 0.218 273 A C 2.258 179.846 177.584 0.008 0.000 1.181 273 A CA 1.823 53.865 52.037 0.007 0.000 0.627 273 A CB -0.507 18.497 19.000 0.006 0.000 0.818 273 A HN 0.499 nan 8.150 nan 0.000 0.445 274 Q N -0.972 118.837 119.800 0.014 0.000 2.050 274 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 274 Q C 2.100 178.114 176.000 0.024 0.000 0.980 274 Q CA 1.729 57.540 55.803 0.013 0.000 0.840 274 Q CB -0.402 28.343 28.738 0.011 0.000 0.898 274 Q HN 0.921 nan 8.270 nan 0.000 0.424 275 I N -1.732 118.860 120.570 0.037 0.000 2.761 275 I HA 0.020 4.190 4.170 0.000 0.000 0.261 275 I C 1.955 178.159 176.117 0.145 0.000 1.198 275 I CA 1.168 62.508 61.300 0.066 0.000 1.482 275 I CB -0.109 37.911 38.000 0.034 0.000 1.100 275 I HN -0.009 nan 8.210 nan 0.000 0.445 276 A N 0.946 123.828 122.820 0.104 0.000 1.898 276 A HA -0.159 4.161 4.320 0.000 0.000 0.216 276 A C 2.204 179.768 177.584 -0.033 0.000 1.181 276 A CA 1.875 53.908 52.037 -0.007 0.000 0.620 276 A CB -0.788 18.130 19.000 -0.136 0.000 0.819 276 A HN 0.574 nan 8.150 nan 0.000 0.442 277 E N -0.698 119.494 120.200 -0.014 0.000 2.110 277 E HA -0.196 4.154 4.350 0.000 0.000 0.193 277 E C 2.015 178.617 176.600 0.003 0.000 0.988 277 E CA 1.404 57.794 56.400 -0.016 0.000 0.804 277 E CB -0.051 29.642 29.700 -0.012 0.000 0.745 277 E HN 0.807 nan 8.360 nan 0.000 0.458 278 E N -0.214 120.000 120.200 0.023 0.000 2.250 278 E HA 0.034 4.384 4.350 0.000 0.000 0.192 278 E C 0.199 176.830 176.600 0.052 0.000 0.986 278 E CA 0.562 56.979 56.400 0.029 0.000 0.849 278 E CB 0.343 30.057 29.700 0.024 0.000 0.797 278 E HN 0.190 nan 8.360 nan 0.000 0.482 279 G N 0.615 109.473 108.800 0.098 0.000 2.879 279 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 279 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 279 G C 0.252 175.233 174.900 0.136 0.000 1.115 279 G CA -0.134 45.067 45.100 0.168 0.000 0.770 279 G HN 0.206 nan 8.290 nan 0.000 0.601 280 L N 0.735 122.046 121.223 0.147 0.000 1.971 280 L HA -0.150 4.190 4.340 0.000 0.000 0.215 280 L C 2.904 179.760 176.870 -0.024 0.000 1.072 280 L CA 2.529 57.339 54.840 -0.050 0.000 0.758 280 L CB -0.271 41.631 42.059 -0.263 0.000 0.889 280 L HN 0.921 nan 8.230 nan 0.000 0.433 281 E N -0.100 120.107 120.200 0.012 0.000 2.086 281 E HA -0.268 4.082 4.350 0.000 0.000 0.200 281 E C 1.894 178.506 176.600 0.020 0.000 1.012 281 E CA 1.606 58.019 56.400 0.023 0.000 0.812 281 E CB -0.017 29.711 29.700 0.047 0.000 0.743 281 E HN 0.530 nan 8.360 nan 0.000 0.453 282 N N 0.284 119.000 118.700 0.027 0.000 2.223 282 N HA -0.158 4.583 4.740 0.000 0.000 0.185 282 N C 1.851 177.365 175.510 0.007 0.000 1.016 282 N CA 0.871 53.932 53.050 0.018 0.000 0.863 282 N CB -0.149 38.352 38.487 0.022 0.000 0.983 282 N HN 0.331 nan 8.380 nan 0.000 0.429 283 Q N 0.658 120.459 119.800 0.002 0.000 2.049 283 Q HA 0.038 4.378 4.340 0.000 0.000 0.198 283 Q C 2.286 178.275 176.000 -0.019 0.000 0.971 283 Q CA 0.659 56.455 55.803 -0.011 0.000 0.833 283 Q CB -0.014 28.713 28.738 -0.017 0.000 0.896 283 Q HN 0.379 nan 8.270 nan 0.000 0.434 284 I N 0.882 121.440 120.570 -0.020 0.000 2.208 284 I HA -0.327 3.843 4.170 0.000 0.000 0.245 284 I C 2.312 178.428 176.117 -0.003 0.000 1.097 284 I CA 1.364 62.656 61.300 -0.014 0.000 1.363 284 I CB -0.206 37.788 38.000 -0.009 0.000 1.051 284 I HN 0.123 nan 8.210 nan 0.000 0.413 285 K N 0.257 120.659 120.400 0.003 0.000 2.097 285 K HA -0.200 4.121 4.320 0.000 0.000 0.206 285 K C 2.300 178.895 176.600 -0.008 0.000 1.049 285 K CA 1.237 57.527 56.287 0.004 0.000 0.933 285 K CB -0.146 32.360 32.500 0.011 0.000 0.717 285 K HN 0.156 nan 8.250 nan 0.000 0.442 286 R N 0.835 121.328 120.500 -0.012 0.000 2.096 286 R HA -0.086 4.254 4.340 0.000 0.000 0.235 286 R C 2.129 178.408 176.300 -0.035 0.000 1.127 286 R CA 1.378 57.465 56.100 -0.021 0.000 0.968 286 R CB 0.113 30.403 30.300 -0.017 0.000 0.861 286 R HN 0.096 nan 8.270 nan 0.000 0.440 287 R N -0.168 120.311 120.500 -0.036 0.000 2.075 287 R HA -0.014 4.326 4.340 0.000 0.000 0.226 287 R C 2.351 178.613 176.300 -0.062 0.000 1.114 287 R CA 1.319 57.388 56.100 -0.051 0.000 0.972 287 R CB -0.309 29.965 30.300 -0.044 0.000 0.869 287 R HN 0.245 nan 8.270 nan 0.000 0.437 288 I N 1.222 121.769 120.570 -0.038 0.000 2.151 288 I HA -0.307 3.863 4.170 0.000 0.000 0.243 288 I C 2.079 178.158 176.117 -0.063 0.000 1.080 288 I CA 1.608 62.888 61.300 -0.034 0.000 1.339 288 I CB -0.201 37.801 38.000 0.004 0.000 1.039 288 I HN 0.218 nan 8.210 nan 0.000 0.409 289 E N -0.241 119.927 120.200 -0.053 0.000 2.072 289 E HA -0.212 4.138 4.350 0.000 0.000 0.191 289 E C 2.324 178.866 176.600 -0.096 0.000 0.985 289 E CA 1.530 57.895 56.400 -0.058 0.000 0.801 289 E CB -0.135 29.543 29.700 -0.036 0.000 0.750 289 E HN 0.529 nan 8.360 nan 0.000 0.452 290 C N 0.424 119.661 119.300 -0.104 0.000 2.425 290 C HA -0.097 4.364 4.460 0.000 0.000 0.277 290 C C 2.832 177.686 174.990 -0.227 0.000 1.280 290 C CA 0.827 59.766 59.018 -0.130 0.000 1.744 290 C CB -0.923 26.753 27.740 -0.107 0.000 1.989 290 C HN 0.533 nan 8.230 nan 0.000 0.491 291 A N -0.273 122.366 122.820 -0.301 0.000 1.902 291 A HA -0.198 4.123 4.320 0.000 0.000 0.217 291 A C 2.155 179.186 177.584 -0.922 0.000 1.181 291 A CA 1.519 53.186 52.037 -0.617 0.000 0.623 291 A CB -0.519 18.164 19.000 -0.527 0.000 0.818 291 A HN 0.599 nan 8.150 nan 0.000 0.443 292 Q N -0.056 119.463 119.800 -0.469 0.000 2.045 292 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 292 Q C 2.126 178.028 176.000 -0.163 0.000 0.991 292 Q CA 1.808 57.476 55.803 -0.226 0.000 0.851 292 Q CB -0.618 28.081 28.738 -0.065 0.000 0.911 292 Q HN 0.775 nan 8.270 nan 0.000 0.418 293 I N 0.384 120.869 120.570 -0.143 0.000 2.264 293 I HA -0.295 3.875 4.170 0.000 0.000 0.248 293 I C 2.308 178.367 176.117 -0.097 0.000 1.111 293 I CA 0.656 61.904 61.300 -0.086 0.000 1.382 293 I CB -0.352 37.609 38.000 -0.066 0.000 1.060 293 I HN 0.140 nan 8.210 nan 0.000 0.418 294 L N 0.357 121.463 121.223 -0.195 0.000 1.994 294 L HA -0.240 4.100 4.340 0.000 0.000 0.208 294 L C 2.456 179.302 176.870 -0.040 0.000 1.071 294 L CA 1.932 56.671 54.840 -0.167 0.000 0.745 294 L CB -0.875 41.016 42.059 -0.279 0.000 0.892 294 L HN 0.205 nan 8.230 nan 0.000 0.431 295 Y N -0.114 120.170 120.300 -0.026 0.000 2.114 295 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 295 Y C 2.577 178.476 175.900 -0.002 0.000 1.165 295 Y CA 1.307 59.400 58.100 -0.013 0.000 1.148 295 Y CB -0.438 38.018 38.460 -0.007 0.000 0.972 295 Y HN 0.332 nan 8.280 nan 0.000 0.504 296 E N 0.002 120.282 120.200 0.134 0.000 2.038 296 E HA -0.191 4.159 4.350 0.000 0.000 0.195 296 E C 2.541 179.180 176.600 0.066 0.000 1.000 296 E CA 0.989 57.440 56.400 0.084 0.000 0.803 296 E CB -0.486 29.243 29.700 0.050 0.000 0.750 296 E HN 0.557 nan 8.360 nan 0.000 0.448 297 G N 0.989 109.816 108.800 0.045 0.000 2.422 297 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 297 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 297 G C 1.569 176.501 174.900 0.053 0.000 1.146 297 G CA 0.404 45.527 45.100 0.038 0.000 0.769 297 G HN 0.070 nan 8.290 nan 0.000 0.547 298 L N 0.651 121.907 121.223 0.056 0.000 2.027 298 L HA 0.027 4.367 4.340 0.000 0.000 0.206 298 L C 3.211 180.144 176.870 0.104 0.000 1.074 298 L CA 0.982 55.861 54.840 0.064 0.000 0.745 298 L CB -0.844 41.248 42.059 0.056 0.000 0.898 298 L HN 0.321 nan 8.230 nan 0.000 0.433 299 G N 0.107 108.966 108.800 0.099 0.000 2.553 299 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 299 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 299 G C 1.598 176.562 174.900 0.106 0.000 1.195 299 G CA 0.826 45.981 45.100 0.093 0.000 0.779 299 G HN 0.263 nan 8.290 nan 0.000 0.577 300 K N -0.459 119.999 120.400 0.097 0.000 2.442 300 K HA 0.052 4.373 4.320 0.000 0.000 0.200 300 K C 2.128 178.826 176.600 0.163 0.000 1.045 300 K CA 0.759 57.107 56.287 0.102 0.000 0.937 300 K CB -0.135 32.406 32.500 0.068 0.000 0.757 300 K HN 0.357 nan 8.250 nan 0.000 0.474 301 M N -1.090 118.643 119.600 0.221 0.000 2.371 301 M HA 0.107 4.587 4.480 0.000 0.000 0.246 301 M C 0.641 177.191 176.300 0.416 0.000 1.103 301 M CA 0.208 55.763 55.300 0.425 0.000 1.010 301 M CB 1.243 34.106 32.600 0.440 0.000 1.457 301 M HN 0.283 nan 8.290 nan 0.000 0.486 302 G N 1.881 110.832 108.800 0.251 0.000 2.160 302 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 302 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 302 G C -0.120 174.909 174.900 0.216 0.000 1.008 302 G CA -0.035 45.181 45.100 0.193 0.000 0.724 302 G HN 0.408 nan 8.290 nan 0.000 0.514 303 L N -0.001 121.350 121.223 0.214 0.000 2.334 303 L HA 0.548 4.888 4.340 0.000 0.000 0.277 303 L C 0.280 177.229 176.870 0.132 0.000 1.075 303 L CA -0.745 54.209 54.840 0.190 0.000 0.804 303 L CB 1.089 43.255 42.059 0.178 0.000 1.174 303 L HN 0.071 nan 8.230 nan 0.000 0.438 304 D N 1.696 122.173 120.400 0.129 0.000 2.193 304 D HA 0.526 5.166 4.640 0.000 0.000 0.249 304 D C -0.606 175.752 176.300 0.097 0.000 1.034 304 D CA -0.164 53.890 54.000 0.089 0.000 0.902 304 D CB 1.619 42.462 40.800 0.072 0.000 1.182 304 D HN 0.208 nan 8.370 nan 0.000 0.436 305 I N 2.655 123.260 120.570 0.058 0.000 2.412 305 I HA 0.162 4.332 4.170 0.000 0.000 0.296 305 I C 0.562 176.735 176.117 0.092 0.000 0.987 305 I CA -0.665 60.679 61.300 0.073 0.000 1.180 305 I CB 1.470 39.464 38.000 -0.009 0.000 1.340 305 I HN 0.490 nan 8.210 nan 0.000 0.455 306 F N 6.089 126.037 119.950 -0.004 0.000 2.134 306 F HA -0.057 4.470 4.527 0.000 0.000 0.299 306 F C 1.092 176.880 175.800 -0.020 0.000 1.097 306 F CA 1.153 59.146 58.000 -0.011 0.000 1.264 306 F CB 0.367 39.363 39.000 -0.008 0.000 1.001 306 F HN 0.106 nan 8.300 nan 0.000 0.479 307 V N 2.654 122.671 119.914 0.172 0.000 2.338 307 V HA 0.042 4.162 4.120 0.000 0.000 0.255 307 V C 1.008 177.083 176.094 -0.033 0.000 1.082 307 V CA -0.236 62.098 62.300 0.056 0.000 0.951 307 V CB 0.687 32.583 31.823 0.123 0.000 1.102 307 V HN 0.165 nan 8.190 nan 0.000 0.489 308 K N 3.328 123.679 120.400 -0.083 0.000 2.057 308 K HA -0.108 4.212 4.320 0.000 0.000 0.207 308 K C 0.992 177.538 176.600 -0.090 0.000 1.049 308 K CA 1.133 57.367 56.287 -0.088 0.000 0.931 308 K CB -0.093 32.351 32.500 -0.094 0.000 0.714 308 K HN 0.671 nan 8.250 nan 0.000 0.440 309 D N -0.119 120.244 120.400 -0.062 0.000 2.343 309 D HA 0.046 4.687 4.640 0.000 0.000 0.255 309 D C -1.935 174.276 176.300 -0.148 0.000 1.187 309 D CA -2.118 51.820 54.000 -0.105 0.000 0.875 309 D CB 1.375 42.115 40.800 -0.101 0.000 1.136 309 D HN -0.028 nan 8.370 nan 0.000 0.469 310 P HA -0.103 nan 4.420 nan 0.000 0.220 310 P C 1.253 178.467 177.300 -0.144 0.000 1.148 310 P CA 0.661 63.648 63.100 -0.188 0.000 0.803 310 P CB 0.156 31.759 31.700 -0.161 0.000 0.782 311 R N -0.545 119.822 120.500 -0.221 0.000 2.189 311 R HA -0.128 4.212 4.340 0.000 0.000 0.223 311 R C 1.160 177.369 176.300 -0.152 0.000 1.092 311 R CA 1.315 57.279 56.100 -0.226 0.000 0.989 311 R CB -0.433 29.659 30.300 -0.347 0.000 0.876 311 R HN 0.359 nan 8.270 nan 0.000 0.457 312 H N -0.984 118.074 119.070 -0.021 0.000 2.551 312 H HA 0.215 4.771 4.556 0.000 0.000 0.271 312 H C -0.020 175.309 175.328 0.002 0.000 0.984 312 H CA -0.508 55.533 56.048 -0.012 0.000 1.164 312 H CB 0.498 30.245 29.762 -0.024 0.000 1.437 312 H HN -0.069 nan 8.280 nan 0.000 0.550 313 R N 1.565 122.122 120.500 0.094 0.000 2.442 313 R HA 0.098 4.438 4.340 0.000 0.000 0.291 313 R C -0.664 175.693 176.300 0.095 0.000 1.069 313 R CA -0.563 55.588 56.100 0.084 0.000 1.022 313 R CB 0.866 31.192 30.300 0.043 0.000 0.976 313 R HN 0.057 nan 8.270 nan 0.000 0.443 314 L N 6.617 127.889 121.223 0.081 0.000 2.315 314 L HA 0.232 4.572 4.340 0.000 0.000 0.283 314 L C -1.916 175.003 176.870 0.081 0.000 1.089 314 L CA -1.755 53.113 54.840 0.047 0.000 0.833 314 L CB 1.189 43.256 42.059 0.013 0.000 1.170 314 L HN 0.478 nan 8.230 nan 0.000 0.442 315 P HA -0.133 nan 4.420 nan 0.000 0.219 315 P C 1.161 178.459 177.300 -0.003 0.000 1.146 315 P CA 1.624 64.753 63.100 0.049 0.000 0.808 315 P CB -0.041 31.667 31.700 0.013 0.000 0.779 316 T N -4.704 109.844 114.554 -0.009 0.000 3.067 316 T HA 0.116 4.466 4.350 0.000 0.000 0.257 316 T C 0.582 175.269 174.700 -0.020 0.000 1.105 316 T CA 0.222 62.304 62.100 -0.030 0.000 1.104 316 T CB -0.419 68.427 68.868 -0.036 0.000 0.925 316 T HN -0.162 nan 8.240 nan 0.000 0.498 317 V N 1.669 121.588 119.914 0.009 0.000 2.569 317 V HA 0.525 4.645 4.120 0.000 0.000 0.301 317 V C -0.743 175.383 176.094 0.053 0.000 1.044 317 V CA -0.811 61.503 62.300 0.023 0.000 0.874 317 V CB 1.877 33.724 31.823 0.039 0.000 1.002 317 V HN 0.305 nan 8.190 nan 0.000 0.424 318 T N 2.948 117.531 114.554 0.049 0.000 2.824 318 T HA 0.615 4.965 4.350 0.000 0.000 0.282 318 T C 0.329 175.075 174.700 0.076 0.000 0.993 318 T CA -0.484 61.675 62.100 0.098 0.000 0.967 318 T CB 1.817 70.772 68.868 0.145 0.000 0.960 318 T HN 0.942 nan 8.240 nan 0.000 0.441 319 G N 2.333 111.188 108.800 0.091 0.000 2.333 319 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 319 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 319 G C -0.371 174.623 174.900 0.156 0.000 1.150 319 G CA -0.583 44.569 45.100 0.086 0.000 0.895 319 G HN 0.769 nan 8.290 nan 0.000 0.444 320 I N 3.887 124.576 120.570 0.198 0.000 2.328 320 I HA 0.166 4.336 4.170 0.000 0.000 0.287 320 I C 0.160 176.479 176.117 0.338 0.000 1.012 320 I CA -0.803 60.654 61.300 0.262 0.000 1.195 320 I CB 1.503 39.661 38.000 0.264 0.000 1.350 320 I HN 0.153 nan 8.210 nan 0.000 0.464 321 M N 6.518 126.259 119.600 0.234 0.000 2.269 321 M HA 0.186 4.666 4.480 0.000 0.000 0.350 321 M C 0.141 176.525 176.300 0.140 0.000 1.429 321 M CA -0.018 55.368 55.300 0.144 0.000 1.063 321 M CB -0.110 32.564 32.600 0.122 0.000 1.841 321 M HN 0.351 nan 8.290 nan 0.000 0.455 322 I N 5.312 125.808 120.570 -0.123 0.000 2.662 322 I HA 0.069 4.240 4.170 0.000 0.000 0.285 322 I C -1.917 174.198 176.117 -0.003 0.000 1.161 322 I CA -1.419 59.737 61.300 -0.239 0.000 1.415 322 I CB -0.643 37.117 38.000 -0.400 0.000 1.385 322 I HN 0.309 nan 8.210 nan 0.000 0.552 323 P HA 0.110 nan 4.420 nan 0.000 0.272 323 P C 0.741 178.087 177.300 0.076 0.000 1.230 323 P CA -0.454 62.714 63.100 0.112 0.000 0.788 323 P CB 0.779 32.586 31.700 0.179 0.000 0.949 324 K N 2.083 122.535 120.400 0.086 0.000 2.049 324 K HA -0.215 4.105 4.320 0.000 0.000 0.219 324 K C 1.916 178.556 176.600 0.067 0.000 1.056 324 K CA 2.570 58.894 56.287 0.062 0.000 0.946 324 K CB -1.366 31.168 32.500 0.057 0.000 0.723 324 K HN 0.644 nan 8.250 nan 0.000 0.453 325 G N -0.811 108.047 108.800 0.098 0.000 2.744 325 G HA2 0.082 4.042 3.960 0.000 0.000 0.211 325 G HA3 0.082 4.042 3.960 0.000 0.000 0.211 325 G C -0.242 174.743 174.900 0.141 0.000 1.143 325 G CA 0.396 45.564 45.100 0.112 0.000 0.788 325 G HN 0.163 nan 8.290 nan 0.000 0.534 326 V N 0.692 120.661 119.914 0.093 0.000 2.532 326 V HA 0.300 4.420 4.120 0.000 0.000 0.295 326 V C -0.764 175.396 176.094 0.111 0.000 1.041 326 V CA -1.231 61.095 62.300 0.043 0.000 0.926 326 V CB 1.998 33.703 31.823 -0.195 0.000 0.992 326 V HN 0.096 nan 8.190 nan 0.000 0.457 327 D N 4.344 124.938 120.400 0.322 0.000 2.380 327 D HA 0.093 4.733 4.640 0.000 0.000 0.230 327 D C 1.093 177.500 176.300 0.177 0.000 1.154 327 D CA -0.704 53.417 54.000 0.202 0.000 0.859 327 D CB 0.638 41.562 40.800 0.207 0.000 1.045 327 D HN 0.698 nan 8.370 nan 0.000 0.495 328 W N 3.288 124.608 121.300 0.034 0.000 2.363 328 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 328 W C 1.183 177.908 176.519 0.344 0.000 1.212 328 W CA -0.051 57.312 57.345 0.031 0.000 1.260 328 W CB -1.175 27.900 29.460 -0.642 0.000 1.131 328 W HN 0.488 nan 8.180 nan 0.000 0.530 329 W N 2.841 123.631 121.300 -0.851 0.000 2.425 329 W HA -0.143 4.517 4.660 -0.000 0.000 0.277 329 W C 2.537 178.943 176.519 -0.189 0.000 1.231 329 W CA 2.489 59.350 57.345 -0.807 0.000 1.248 329 W CB -0.225 28.565 29.460 -1.117 0.000 1.117 329 W HN -0.258 nan 8.180 nan 0.000 0.568 330 K N 0.034 120.491 120.400 0.096 0.000 2.057 330 K HA -0.118 4.202 4.320 0.000 0.000 0.206 330 K C 1.807 178.420 176.600 0.023 0.000 1.050 330 K CA 1.914 58.257 56.287 0.092 0.000 0.935 330 K CB -0.854 31.764 32.500 0.197 0.000 0.715 330 K HN 0.090 nan 8.250 nan 0.000 0.439 331 V N 0.439 120.421 119.914 0.113 0.000 2.255 331 V HA -0.286 3.834 4.120 0.000 0.000 0.247 331 V C 2.120 178.178 176.094 -0.061 0.000 1.051 331 V CA 2.246 64.543 62.300 -0.006 0.000 1.018 331 V CB -0.820 30.970 31.823 -0.054 0.000 0.641 331 V HN 0.280 nan 8.190 nan 0.000 0.445 332 S N -0.681 115.014 115.700 -0.009 0.000 2.359 332 S HA -0.280 4.190 4.470 0.000 0.000 0.223 332 S C 2.038 176.494 174.600 -0.241 0.000 1.039 332 S CA 1.550 59.706 58.200 -0.074 0.000 1.042 332 S CB -0.432 62.773 63.200 0.007 0.000 0.915 332 S HN 0.560 nan 8.310 nan 0.000 0.439 333 Q N 0.158 119.651 119.800 -0.512 0.000 2.061 333 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 333 Q C 1.908 177.777 176.000 -0.218 0.000 0.984 333 Q CA 1.621 57.140 55.803 -0.473 0.000 0.846 333 Q CB -0.837 27.520 28.738 -0.636 0.000 0.902 333 Q HN 0.693 nan 8.270 nan 0.000 0.421 334 Y N 1.027 121.184 120.300 -0.238 0.000 2.097 334 Y HA -0.294 4.257 4.550 0.001 0.000 0.282 334 Y C 2.308 178.109 175.900 -0.164 0.000 1.152 334 Y CA 1.931 59.921 58.100 -0.183 0.000 1.136 334 Y CB -0.480 37.893 38.460 -0.144 0.000 0.975 334 Y HN 0.151 nan 8.280 nan 0.000 0.498 335 A N -0.153 122.694 122.820 0.045 0.000 1.892 335 A HA -0.311 4.009 4.320 0.000 0.000 0.218 335 A C 2.254 179.850 177.584 0.020 0.000 1.188 335 A CA 2.354 54.451 52.037 0.099 0.000 0.631 335 A CB -0.972 18.038 19.000 0.016 0.000 0.822 335 A HN 0.583 nan 8.150 nan 0.000 0.447 336 M N 0.540 120.111 119.600 -0.049 0.000 2.067 336 M HA -0.118 4.362 4.480 0.000 0.000 0.260 336 M C 1.502 177.741 176.300 -0.103 0.000 1.069 336 M CA 1.946 57.222 55.300 -0.039 0.000 1.117 336 M CB -0.950 31.619 32.600 -0.052 0.000 1.334 336 M HN 0.442 nan 8.290 nan 0.000 0.407 337 N N 0.342 118.919 118.700 -0.204 0.000 2.223 337 N HA -0.115 4.625 4.740 0.000 0.000 0.185 337 N C 1.153 176.438 175.510 -0.375 0.000 1.016 337 N CA 1.416 54.307 53.050 -0.264 0.000 0.863 337 N CB -0.565 37.745 38.487 -0.296 0.000 0.983 337 N HN 0.563 nan 8.380 nan 0.000 0.429 338 N N -0.946 117.397 118.700 -0.597 0.000 2.368 338 N HA 0.127 4.867 4.740 0.000 0.000 0.178 338 N C 0.328 175.362 175.510 -0.794 0.000 1.076 338 N CA 0.310 52.828 53.050 -0.887 0.000 0.889 338 N CB 0.422 38.004 38.487 -1.508 0.000 1.040 338 N HN 0.237 nan 8.380 nan 0.000 0.463 339 F N -0.019 119.918 119.950 -0.022 0.000 2.856 339 F HA 0.237 4.764 4.527 0.000 0.000 0.338 339 F C 0.603 176.497 175.800 0.157 0.000 1.100 339 F CA -0.320 57.767 58.000 0.145 0.000 1.150 339 F CB 0.452 39.547 39.000 0.159 0.000 1.101 339 F HN -0.301 nan 8.300 nan 0.000 0.548 340 S N 1.743 117.546 115.700 0.171 0.000 3.581 340 S HA -0.222 4.248 4.470 0.000 0.000 0.354 340 S C -0.315 174.406 174.600 0.202 0.000 1.059 340 S CA 0.172 58.455 58.200 0.138 0.000 1.060 340 S CB -1.630 61.637 63.200 0.112 0.000 0.908 340 S HN 0.288 nan 8.310 nan 0.000 0.475 341 L N 1.859 123.222 121.223 0.233 0.000 2.272 341 L HA 0.651 4.991 4.340 0.000 0.000 0.289 341 L C 0.062 177.025 176.870 0.156 0.000 1.032 341 L CA -0.596 54.380 54.840 0.227 0.000 0.810 341 L CB 1.243 43.412 42.059 0.184 0.000 1.205 341 L HN 0.227 nan 8.230 nan 0.000 0.422 342 E N 3.971 124.285 120.200 0.190 0.000 2.166 342 E HA 0.328 4.678 4.350 0.000 0.000 0.279 342 E C -1.410 175.343 176.600 0.254 0.000 1.095 342 E CA -0.047 56.469 56.400 0.194 0.000 0.888 342 E CB 0.545 30.359 29.700 0.190 0.000 1.041 342 E HN 0.419 nan 8.360 nan 0.000 0.414 343 V N 5.831 125.879 119.914 0.223 0.000 2.305 343 V HA 0.183 4.303 4.120 0.000 0.000 0.275 343 V C -0.148 176.174 176.094 0.381 0.000 1.020 343 V CA -0.916 61.554 62.300 0.285 0.000 0.811 343 V CB 0.803 32.693 31.823 0.113 0.000 1.031 343 V HN 0.675 nan 8.190 nan 0.000 0.439 344 Q N 2.959 122.976 119.800 0.362 0.000 2.352 344 Q HA 0.523 4.863 4.340 0.000 0.000 0.260 344 Q C 0.733 176.919 176.000 0.310 0.000 0.976 344 Q CA 0.743 56.737 55.803 0.319 0.000 0.881 344 Q CB 1.411 30.282 28.738 0.221 0.000 1.235 344 Q HN 0.806 nan 8.270 nan 0.000 0.419 345 G N 1.429 110.303 108.800 0.123 0.000 2.570 345 G HA2 0.450 4.410 3.960 0.000 0.000 0.276 345 G HA3 0.450 4.410 3.960 0.000 0.000 0.276 345 G C -0.050 174.633 174.900 -0.362 0.000 1.346 345 G CA -0.316 44.457 45.100 -0.545 0.000 1.034 345 G HN 0.766 nan 8.290 nan 0.000 0.512 346 G N -1.896 106.567 108.800 -0.562 0.000 2.547 346 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 346 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 346 G C -1.052 173.811 174.900 -0.062 0.000 1.211 346 G CA -0.598 44.322 45.100 -0.300 0.000 0.950 346 G HN 0.604 nan 8.290 nan 0.000 0.504 347 L N -0.403 120.790 121.223 -0.051 0.000 2.505 347 L HA 0.512 4.852 4.340 0.000 0.000 0.259 347 L C 1.034 177.836 176.870 -0.114 0.000 0.952 347 L CA 0.354 55.171 54.840 -0.039 0.000 0.840 347 L CB 1.562 43.569 42.059 -0.086 0.000 1.358 347 L HN 1.180 nan 8.230 nan 0.000 0.409 348 G N 4.787 113.502 108.800 -0.141 0.000 2.651 348 G HA2 -0.318 3.642 3.960 0.000 0.000 0.315 348 G HA3 -0.318 3.642 3.960 0.000 0.000 0.315 348 G C -1.801 173.050 174.900 -0.082 0.000 1.258 348 G CA 0.483 45.485 45.100 -0.163 0.000 1.002 348 G HN 0.520 nan 8.290 nan 0.000 0.551 349 P HA -0.050 nan 4.420 nan 0.000 0.218 349 P C 1.865 179.077 177.300 -0.145 0.000 1.146 349 P CA 2.972 66.034 63.100 -0.064 0.000 0.820 349 P CB -0.305 31.355 31.700 -0.067 0.000 0.778 350 T N -6.177 108.203 114.554 -0.290 0.000 3.069 350 T HA 0.119 4.469 4.350 0.000 0.000 0.252 350 T C 0.337 174.912 174.700 -0.208 0.000 1.053 350 T CA -0.498 61.384 62.100 -0.364 0.000 0.964 350 T CB -0.926 67.641 68.868 -0.501 0.000 1.005 350 T HN -0.128 nan 8.240 nan 0.000 0.532 351 F N 3.365 123.176 119.950 -0.233 0.000 2.590 351 F HA 0.405 4.933 4.527 0.000 0.000 0.389 351 F C 1.521 177.214 175.800 -0.178 0.000 1.049 351 F CA 0.601 58.476 58.000 -0.208 0.000 1.199 351 F CB -0.277 38.644 39.000 -0.132 0.000 1.058 351 F HN 0.401 nan 8.300 nan 0.000 0.556 352 G N 4.924 113.082 108.800 -1.069 0.000 2.196 352 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 352 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 352 G C 1.149 175.793 174.900 -0.426 0.000 0.975 352 G CA 0.816 45.470 45.100 -0.743 0.000 0.648 352 G HN 0.663 nan 8.290 nan 0.000 0.538 353 K N -0.447 119.733 120.400 -0.366 0.000 2.399 353 K HA 0.595 4.915 4.320 0.000 0.000 0.196 353 K C 0.805 177.263 176.600 -0.237 0.000 1.103 353 K CA 0.877 57.042 56.287 -0.203 0.000 0.986 353 K CB 1.149 33.635 32.500 -0.023 0.000 0.952 353 K HN 0.835 nan 8.250 nan 0.000 0.541 354 A N 0.512 123.109 122.820 -0.373 0.000 2.594 354 A HA 0.505 4.825 4.320 0.000 0.000 0.295 354 A C -1.456 175.889 177.584 -0.399 0.000 1.071 354 A CA -0.847 51.017 52.037 -0.289 0.000 0.685 354 A CB 0.790 19.743 19.000 -0.079 0.000 1.285 354 A HN 0.087 nan 8.150 nan 0.000 0.405 355 W N 0.573 121.818 121.300 -0.091 0.000 2.141 355 W HA 0.576 5.236 4.660 0.000 0.000 0.354 355 W C 0.247 176.741 176.519 -0.041 0.000 1.297 355 W CA -0.220 57.095 57.345 -0.051 0.000 1.380 355 W CB 0.799 30.354 29.460 0.159 0.000 1.168 355 W HN 0.638 nan 8.180 nan 0.000 0.639 356 R N 0.594 121.248 120.500 0.255 0.000 2.532 356 R HA 0.454 4.794 4.340 0.000 0.000 0.297 356 R C -1.196 175.180 176.300 0.126 0.000 0.984 356 R CA -0.742 55.437 56.100 0.132 0.000 0.884 356 R CB 2.138 32.473 30.300 0.058 0.000 1.182 356 R HN 0.070 nan 8.270 nan 0.000 0.442 357 V N 1.578 121.511 119.914 0.032 0.000 2.435 357 V HA 0.608 4.728 4.120 0.000 0.000 0.290 357 V C 0.567 176.594 176.094 -0.110 0.000 1.030 357 V CA -0.823 61.407 62.300 -0.118 0.000 0.881 357 V CB 1.807 33.405 31.823 -0.374 0.000 0.983 357 V HN 0.921 nan 8.190 nan 0.000 0.445 358 G N 3.561 112.295 108.800 -0.110 0.000 2.379 358 G HA2 0.690 4.650 3.960 0.000 0.000 0.327 358 G HA3 0.690 4.650 3.960 0.000 0.000 0.327 358 G C -0.685 174.147 174.900 -0.114 0.000 1.145 358 G CA -0.558 44.498 45.100 -0.074 0.000 0.905 358 G HN 0.684 nan 8.290 nan 0.000 0.466 359 I N 2.714 123.228 120.570 -0.093 0.000 2.479 359 I HA 0.331 4.501 4.170 0.000 0.000 0.279 359 I C -0.051 176.033 176.117 -0.055 0.000 1.102 359 I CA 0.136 61.383 61.300 -0.089 0.000 1.196 359 I CB 0.135 38.071 38.000 -0.108 0.000 1.427 359 I HN 0.187 nan 8.210 nan 0.000 0.503 360 M N 2.190 121.768 119.600 -0.037 0.000 2.531 360 M HA 0.592 5.072 4.480 0.000 0.000 0.286 360 M C 0.784 177.076 176.300 -0.013 0.000 1.232 360 M CA -0.530 54.755 55.300 -0.025 0.000 0.877 360 M CB 2.224 34.813 32.600 -0.018 0.000 1.726 360 M HN 0.550 nan 8.290 nan 0.000 0.463 361 G N 1.070 109.862 108.800 -0.014 0.000 2.634 361 G HA2 -0.256 3.704 3.960 0.000 0.000 0.309 361 G HA3 -0.256 3.704 3.960 0.000 0.000 0.309 361 G C 0.509 175.407 174.900 -0.002 0.000 1.265 361 G CA 0.522 45.619 45.100 -0.005 0.000 0.998 361 G HN 0.751 nan 8.290 nan 0.000 0.551 362 E N -0.440 119.764 120.200 0.006 0.000 2.409 362 E HA -0.010 4.340 4.350 0.000 0.000 0.198 362 E C 2.169 178.773 176.600 0.007 0.000 1.024 362 E CA 1.039 57.443 56.400 0.006 0.000 0.861 362 E CB -0.442 29.264 29.700 0.010 0.000 0.788 362 E HN 0.460 nan 8.360 nan 0.000 0.521 363 C N 0.849 120.155 119.300 0.011 0.000 2.693 363 C HA 0.188 4.648 4.460 0.000 0.000 0.286 363 C C 1.222 176.209 174.990 -0.005 0.000 1.277 363 C CA -0.258 58.770 59.018 0.015 0.000 1.705 363 C CB -1.008 26.755 27.740 0.038 0.000 1.879 363 C HN 0.073 nan 8.230 nan 0.000 0.607 364 S N 1.830 117.521 115.700 -0.015 0.000 3.122 364 S HA 0.090 4.560 4.470 0.000 0.000 0.249 364 S C 0.713 175.298 174.600 -0.024 0.000 1.334 364 S CA 0.075 58.258 58.200 -0.029 0.000 1.251 364 S CB -0.596 62.586 63.200 -0.030 0.000 1.034 364 S HN 0.840 nan 8.310 nan 0.000 0.478 365 T N -3.285 111.259 114.554 -0.016 0.000 2.908 365 T HA 0.489 4.839 4.350 0.000 0.000 0.290 365 T C 1.275 175.969 174.700 -0.011 0.000 1.034 365 T CA -0.831 61.261 62.100 -0.013 0.000 1.010 365 T CB 1.270 70.133 68.868 -0.008 0.000 1.068 365 T HN -0.110 nan 8.240 nan 0.000 0.481 366 V N 1.921 121.828 119.914 -0.013 0.000 2.324 366 V HA -0.215 3.906 4.120 0.000 0.000 0.250 366 V C 2.804 178.903 176.094 0.009 0.000 1.060 366 V CA 2.088 64.382 62.300 -0.010 0.000 1.042 366 V CB -1.050 30.766 31.823 -0.011 0.000 0.650 366 V HN 0.898 nan 8.190 nan 0.000 0.450 367 Q N -0.590 119.218 119.800 0.013 0.000 2.167 367 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 367 Q C 2.291 178.335 176.000 0.072 0.000 0.970 367 Q CA 1.042 56.862 55.803 0.029 0.000 0.855 367 Q CB -0.236 28.504 28.738 0.003 0.000 0.911 367 Q HN 0.376 nan 8.270 nan 0.000 0.438 368 K N 0.218 120.655 120.400 0.062 0.000 2.103 368 K HA -0.009 4.311 4.320 0.000 0.000 0.204 368 K C 1.884 178.581 176.600 0.162 0.000 1.052 368 K CA 0.734 57.090 56.287 0.115 0.000 0.945 368 K CB -0.164 32.377 32.500 0.069 0.000 0.722 368 K HN 0.181 nan 8.250 nan 0.000 0.443 369 I N 1.970 122.586 120.570 0.076 0.000 2.226 369 I HA -0.270 3.900 4.170 0.000 0.000 0.245 369 I C 2.365 178.546 176.117 0.107 0.000 1.100 369 I CA 1.262 62.593 61.300 0.052 0.000 1.374 369 I CB -0.149 37.830 38.000 -0.036 0.000 1.057 369 I HN 0.155 nan 8.210 nan 0.000 0.413 370 Q N -0.767 119.093 119.800 0.099 0.000 2.124 370 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 370 Q C 2.328 178.416 176.000 0.148 0.000 0.977 370 Q CA 1.615 57.476 55.803 0.097 0.000 0.850 370 Q CB -0.623 28.158 28.738 0.071 0.000 0.901 370 Q HN 0.478 nan 8.270 nan 0.000 0.429 371 F N 0.694 120.672 119.950 0.047 0.000 2.134 371 F HA -0.247 4.280 4.527 0.001 0.000 0.299 371 F C 2.268 178.120 175.800 0.086 0.000 1.097 371 F CA 1.117 59.144 58.000 0.045 0.000 1.264 371 F CB -0.533 38.480 39.000 0.021 0.000 1.001 371 F HN 0.030 nan 8.300 nan 0.000 0.479 372 Y N 0.607 120.887 120.300 -0.033 0.000 2.097 372 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 372 Y C 2.232 178.033 175.900 -0.165 0.000 1.152 372 Y CA 2.196 60.224 58.100 -0.119 0.000 1.136 372 Y CB -0.607 37.838 38.460 -0.025 0.000 0.975 372 Y HN 0.078 nan 8.280 nan 0.000 0.498 373 L N -1.078 120.211 121.223 0.110 0.000 2.013 373 L HA -0.313 4.028 4.340 0.000 0.000 0.212 373 L C 2.388 179.202 176.870 -0.094 0.000 1.073 373 L CA 2.078 56.932 54.840 0.023 0.000 0.753 373 L CB -1.004 41.080 42.059 0.041 0.000 0.890 373 L HN 0.386 nan 8.230 nan 0.000 0.432 374 Y N 0.638 120.771 120.300 -0.278 0.000 2.089 374 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 374 Y C 2.324 177.866 175.900 -0.597 0.000 1.139 374 Y CA 1.844 59.715 58.100 -0.382 0.000 1.123 374 Y CB -0.707 37.529 38.460 -0.374 0.000 0.980 374 Y HN 0.053 nan 8.280 nan 0.000 0.493 375 G N -0.944 107.261 108.800 -0.992 0.000 2.448 375 G HA2 -0.272 3.689 3.960 0.000 0.000 0.218 375 G HA3 -0.272 3.689 3.960 0.000 0.000 0.218 375 G C 1.600 176.060 174.900 -0.733 0.000 1.135 375 G CA 0.588 44.843 45.100 -1.409 0.000 0.784 375 G HN 0.526 nan 8.290 nan 0.000 0.543 376 F N 1.707 121.219 119.950 -0.730 0.000 2.075 376 F HA -0.038 4.489 4.527 0.000 0.000 0.297 376 F C 2.673 178.227 175.800 -0.411 0.000 1.113 376 F CA 2.129 59.778 58.000 -0.585 0.000 1.218 376 F CB -0.097 38.534 39.000 -0.614 0.000 0.984 376 F HN 0.155 nan 8.300 nan 0.000 0.472 377 K N 0.254 120.558 120.400 -0.159 0.000 2.020 377 K HA -0.234 4.086 4.320 0.000 0.000 0.212 377 K C 1.925 178.355 176.600 -0.283 0.000 1.050 377 K CA 2.038 58.220 56.287 -0.174 0.000 0.929 377 K CB -0.360 31.991 32.500 -0.248 0.000 0.714 377 K HN 0.156 nan 8.250 nan 0.000 0.443 378 E N 0.515 120.464 120.200 -0.419 0.000 2.204 378 E HA -0.118 4.232 4.350 0.000 0.000 0.195 378 E C 2.134 178.642 176.600 -0.153 0.000 0.990 378 E CA 1.115 57.344 56.400 -0.286 0.000 0.821 378 E CB -0.134 29.359 29.700 -0.346 0.000 0.750 378 E HN 0.340 nan 8.360 nan 0.000 0.477 379 S N 0.823 116.413 115.700 -0.184 0.000 2.362 379 S HA 0.006 4.476 4.470 0.000 0.000 0.221 379 S C 2.007 176.377 174.600 -0.382 0.000 1.032 379 S CA 0.262 58.344 58.200 -0.197 0.000 0.973 379 S CB -0.130 62.982 63.200 -0.147 0.000 0.849 379 S HN 0.194 nan 8.310 nan 0.000 0.465 380 L N 1.427 122.384 121.223 -0.442 0.000 2.012 380 L HA -0.183 4.157 4.340 0.000 0.000 0.210 380 L C 2.560 179.383 176.870 -0.079 0.000 1.073 380 L CA 1.586 56.233 54.840 -0.321 0.000 0.748 380 L CB -0.348 41.503 42.059 -0.347 0.000 0.891 380 L HN 0.302 nan 8.230 nan 0.000 0.431 381 K N -0.373 120.028 120.400 0.002 0.000 1.985 381 K HA -0.205 4.116 4.320 0.000 0.000 0.210 381 K C 1.971 178.537 176.600 -0.055 0.000 1.047 381 K CA 1.559 57.901 56.287 0.091 0.000 0.932 381 K CB -0.179 32.363 32.500 0.071 0.000 0.716 381 K HN 0.356 nan 8.250 nan 0.000 0.439 382 A N -0.274 122.406 122.820 -0.233 0.000 2.019 382 A HA -0.135 4.185 4.320 0.000 0.000 0.219 382 A C 2.102 179.466 177.584 -0.366 0.000 1.164 382 A CA 2.163 53.982 52.037 -0.363 0.000 0.644 382 A CB -0.599 17.962 19.000 -0.730 0.000 0.805 382 A HN 0.465 nan 8.150 nan 0.000 0.449 383 T N -1.844 112.524 114.554 -0.311 0.000 3.040 383 T HA 0.107 4.457 4.350 0.000 0.000 0.252 383 T C 0.277 174.872 174.700 -0.175 0.000 1.064 383 T CA 0.255 62.238 62.100 -0.194 0.000 1.110 383 T CB -0.116 68.700 68.868 -0.087 0.000 0.921 383 T HN 0.603 nan 8.240 nan 0.000 0.480 384 H N 0.890 119.902 119.070 -0.097 0.000 2.607 384 H HA 0.238 4.794 4.556 0.000 0.000 0.248 384 H C -2.348 172.985 175.328 0.008 0.000 1.355 384 H CA -1.398 54.634 56.048 -0.027 0.000 1.524 384 H CB 1.725 31.480 29.762 -0.011 0.000 1.563 384 H HN 0.194 nan 8.280 nan 0.000 0.509 385 P HA -0.066 nan 4.420 nan 0.000 0.234 385 P C 0.673 178.015 177.300 0.070 0.000 1.167 385 P CA 0.925 64.058 63.100 0.055 0.000 0.763 385 P CB 0.432 32.139 31.700 0.011 0.000 0.835 386 D N -2.806 117.639 120.400 0.075 0.000 2.395 386 D HA 0.033 4.673 4.640 0.000 0.000 0.213 386 D C 0.193 176.504 176.300 0.018 0.000 1.110 386 D CA -0.291 53.733 54.000 0.041 0.000 0.835 386 D CB -0.229 40.589 40.800 0.030 0.000 0.965 386 D HN 0.190 nan 8.370 nan 0.000 0.505 387 Y N 1.388 121.640 120.300 -0.080 0.000 2.397 387 Y HA 0.243 4.793 4.550 0.000 0.000 0.335 387 Y C -0.108 175.580 175.900 -0.353 0.000 1.213 387 Y CA 0.016 57.984 58.100 -0.219 0.000 1.391 387 Y CB 0.437 38.727 38.460 -0.282 0.000 1.293 387 Y HN -0.223 nan 8.280 nan 0.000 0.557 388 I N 6.790 126.628 120.570 -1.221 0.000 2.404 388 I HA 0.272 4.442 4.170 0.000 0.000 0.293 388 I C -0.796 174.744 176.117 -0.962 0.000 0.992 388 I CA -0.394 60.441 61.300 -0.775 0.000 1.149 388 I CB 0.951 38.703 38.000 -0.413 0.000 1.315 388 I HN 0.477 nan 8.210 nan 0.000 0.446 389 F N 0.000 119.835 119.950 -0.192 0.000 2.286 389 F HA 0.000 4.527 4.527 0.000 0.000 0.279 389 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 389 F CB 0.000 39.040 39.000 0.067 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574