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 1yir_1_A DATA FIRST_RESID 3 DATA SEQUENCE LAESAFSERI VQNLLDTDFY KLTMMQAVLH NYPNAEVEWE FRCRNQEDLR DATA SEQUENCE LYLPAIREQL EYLAGLAISD EQLAFLERIP FLAPDFIRFL GLFRFNPRYV DATA SEQUENCE QTGIENDEFF LRLKGPWLHV ILFEVPLLAM ISEVRNRARY PAATVEQARE DATA SEQUENCE RLQEKFDWLR REASAEELAG FKMADFGTRR RFSYRVHEAV VSGLKEDFPG DATA SEQUENCE CFVGTSNVHL ARKLDLKPLG TMAHEWLMAH QQLGPRLIDS QSAALDCWVR DATA SEQUENCE EYRGLLGIAL TDCITTDAFL RDFDLYFAKL FDGLRHDSGD PLLWAEKTIA DATA SEQUENCE HYLKLGIDPL TKTLVFSDGL DLPRALKIYR ALQGRINVSF GIGTHFTCDL DATA SEQUENCE PGVEPMNIVV KMSACNGHPV AKISDTPXXX XXXXPDFIHY LKHVFQV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 A N 1.387 124.204 122.820 -0.005 0.000 2.366 4 A HA 0.256 4.577 4.320 0.003 0.000 0.249 4 A C 0.424 178.001 177.584 -0.012 0.000 1.084 4 A CA 0.005 52.033 52.037 -0.015 0.000 0.794 4 A CB 0.106 19.091 19.000 -0.024 0.000 1.034 4 A HN 0.321 nan 8.150 nan 0.000 0.491 5 E N 1.389 121.576 120.200 -0.023 0.000 2.351 5 E HA 0.171 4.522 4.350 0.003 0.000 0.266 5 E C 0.165 176.749 176.600 -0.027 0.000 1.031 5 E CA -0.024 56.364 56.400 -0.020 0.000 0.911 5 E CB 0.382 30.063 29.700 -0.032 0.000 0.986 5 E HN 0.630 nan 8.360 nan 0.000 0.446 6 S N 3.110 118.811 115.700 0.001 0.000 2.563 6 S HA 0.071 4.543 4.470 0.003 0.000 0.284 6 S C 1.026 175.585 174.600 -0.070 0.000 1.331 6 S CA 0.318 58.524 58.200 0.010 0.000 1.047 6 S CB 1.009 64.265 63.200 0.093 0.000 0.859 6 S HN 0.631 nan 8.310 nan 0.000 0.514 7 A N 4.407 127.094 122.820 -0.221 0.000 2.119 7 A HA 0.241 4.563 4.320 0.003 0.000 0.217 7 A C 0.252 177.541 177.584 -0.492 0.000 1.153 7 A CA 0.521 52.311 52.037 -0.411 0.000 0.692 7 A CB -0.352 18.323 19.000 -0.541 0.000 0.799 7 A HN 0.705 nan 8.150 nan 0.000 0.458 8 F N 0.199 120.212 119.950 0.107 0.000 2.443 8 F HA 0.478 5.007 4.527 0.003 0.000 0.335 8 F C 0.962 176.802 175.800 0.068 0.000 1.104 8 F CA -0.467 57.580 58.000 0.078 0.000 1.013 8 F CB 1.584 40.609 39.000 0.042 0.000 1.136 8 F HN 0.082 nan 8.300 nan 0.000 0.470 9 S N 0.884 116.740 115.700 0.259 0.000 2.666 9 S HA 0.248 4.720 4.470 0.003 0.000 0.279 9 S C 1.097 175.772 174.600 0.124 0.000 1.149 9 S CA -0.231 58.081 58.200 0.187 0.000 1.020 9 S CB 0.962 64.313 63.200 0.251 0.000 1.127 9 S HN 0.798 nan 8.310 nan 0.000 0.537 10 E N 0.552 120.793 120.200 0.069 0.000 2.047 10 E HA -0.077 4.274 4.350 0.003 0.000 0.191 10 E C 0.391 176.954 176.600 -0.061 0.000 0.987 10 E CA 0.553 56.956 56.400 0.005 0.000 0.799 10 E CB -0.118 29.580 29.700 -0.003 0.000 0.752 10 E HN 0.496 nan 8.360 nan 0.000 0.449 11 R N 0.187 120.639 120.500 -0.080 0.000 2.664 11 R HA 0.436 4.778 4.340 0.003 0.000 0.286 11 R C 1.055 177.277 176.300 -0.130 0.000 0.967 11 R CA -0.466 55.511 56.100 -0.206 0.000 0.933 11 R CB 1.666 31.822 30.300 -0.239 0.000 1.146 11 R HN 0.092 nan 8.270 nan 0.000 0.468 12 I N 0.865 121.327 120.570 -0.180 0.000 2.272 12 I HA -0.047 4.124 4.170 0.003 0.000 0.235 12 I C 0.509 176.621 176.117 -0.008 0.000 1.071 12 I CA 0.839 62.112 61.300 -0.045 0.000 1.374 12 I CB 0.204 38.161 38.000 -0.072 0.000 1.121 12 I HN 0.208 nan 8.210 nan 0.000 0.420 13 V N 3.009 122.927 119.914 0.007 0.000 2.408 13 V HA 0.038 4.159 4.120 0.003 0.000 0.267 13 V C 0.879 177.003 176.094 0.049 0.000 1.047 13 V CA -0.311 62.040 62.300 0.084 0.000 0.937 13 V CB 1.138 33.072 31.823 0.184 0.000 0.999 13 V HN 0.319 nan 8.190 nan 0.000 0.472 14 Q N 4.016 123.701 119.800 -0.191 0.000 1.993 14 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 14 Q C 0.664 176.565 176.000 -0.165 0.000 0.984 14 Q CA 1.777 57.374 55.803 -0.343 0.000 0.837 14 Q CB -0.112 28.112 28.738 -0.856 0.000 0.902 14 Q HN 1.030 nan 8.270 nan 0.000 0.423 15 N N -2.851 115.752 118.700 -0.163 0.000 3.526 15 N HA 0.111 4.853 4.740 0.003 0.000 0.328 15 N C -0.051 175.464 175.510 0.009 0.000 1.601 15 N CA -0.606 52.397 53.050 -0.078 0.000 0.834 15 N CB -0.148 38.264 38.487 -0.124 0.000 1.983 15 N HN -0.137 nan 8.380 nan 0.000 0.579 16 L N -0.481 120.767 121.223 0.041 0.000 2.376 16 L HA 0.281 4.623 4.340 0.003 0.000 0.219 16 L C 1.189 178.128 176.870 0.115 0.000 1.133 16 L CA 1.009 55.912 54.840 0.104 0.000 0.816 16 L CB -1.099 41.003 42.059 0.072 0.000 0.933 16 L HN 0.596 nan 8.230 nan 0.000 0.449 17 L N -1.266 120.018 121.223 0.102 0.000 2.509 17 L HA 0.062 4.404 4.340 0.003 0.000 0.222 17 L C 0.734 177.725 176.870 0.201 0.000 1.123 17 L CA 0.423 55.365 54.840 0.170 0.000 0.856 17 L CB -0.542 41.626 42.059 0.183 0.000 0.985 17 L HN 0.078 nan 8.230 nan 0.000 0.456 18 D N 0.390 120.869 120.400 0.133 0.000 2.545 18 D HA 0.164 4.805 4.640 0.003 0.000 0.227 18 D C 0.155 176.582 176.300 0.212 0.000 1.150 18 D CA 0.412 54.510 54.000 0.163 0.000 1.046 18 D CB 0.000 40.817 40.800 0.027 0.000 1.098 18 D HN 0.075 nan 8.370 nan 0.000 0.502 19 T N 0.933 115.639 114.554 0.252 0.000 2.661 19 T HA 0.180 4.532 4.350 0.003 0.000 0.305 19 T C -1.695 173.180 174.700 0.292 0.000 1.441 19 T CA -0.831 61.426 62.100 0.262 0.000 0.999 19 T CB 0.866 69.879 68.868 0.241 0.000 1.650 19 T HN -0.064 nan 8.240 nan 0.000 0.489 20 D N 1.411 121.992 120.400 0.302 0.000 2.256 20 D HA 0.288 4.930 4.640 0.003 0.000 0.250 20 D C 0.775 177.317 176.300 0.402 0.000 1.093 20 D CA -0.241 53.939 54.000 0.300 0.000 0.882 20 D CB 1.031 41.959 40.800 0.213 0.000 1.185 20 D HN 0.499 nan 8.370 nan 0.000 0.437 21 F N 2.129 122.196 119.950 0.196 0.000 2.120 21 F HA -0.316 4.213 4.527 0.003 0.000 0.300 21 F C 2.100 178.075 175.800 0.293 0.000 1.095 21 F CA 1.282 59.413 58.000 0.218 0.000 1.249 21 F CB -0.053 39.049 39.000 0.170 0.000 0.995 21 F HN 0.586 nan 8.300 nan 0.000 0.480 22 Y N -1.100 119.205 120.300 0.007 0.000 2.639 22 Y HA -0.046 4.506 4.550 0.003 0.000 0.297 22 Y C 1.825 177.683 175.900 -0.071 0.000 1.151 22 Y CA -0.057 57.973 58.100 -0.116 0.000 1.335 22 Y CB -0.515 37.891 38.460 -0.090 0.000 0.994 22 Y HN -0.074 nan 8.280 nan 0.000 0.548 23 K N 0.771 121.296 120.400 0.209 0.000 2.167 23 K HA -0.010 4.311 4.320 0.003 0.000 0.203 23 K C 1.900 178.488 176.600 -0.021 0.000 1.052 23 K CA 0.426 56.722 56.287 0.015 0.000 0.956 23 K CB -0.010 32.572 32.500 0.137 0.000 0.735 23 K HN 0.376 nan 8.250 nan 0.000 0.451 24 L N 1.000 122.219 121.223 -0.007 0.000 2.044 24 L HA -0.111 4.230 4.340 0.003 0.000 0.205 24 L C 2.587 179.344 176.870 -0.188 0.000 1.075 24 L CA 2.148 56.995 54.840 0.013 0.000 0.747 24 L CB -1.865 40.251 42.059 0.095 0.000 0.903 24 L HN 0.282 nan 8.230 nan 0.000 0.435 25 T N -2.617 111.736 114.554 -0.335 0.000 2.759 25 T HA -0.302 4.049 4.350 0.003 0.000 0.269 25 T C 1.894 176.473 174.700 -0.201 0.000 1.042 25 T CA 1.638 63.547 62.100 -0.318 0.000 1.140 25 T CB -0.394 68.246 68.868 -0.381 0.000 0.864 25 T HN 0.216 nan 8.240 nan 0.000 0.455 26 M N 0.130 119.668 119.600 -0.104 0.000 2.156 26 M HA 0.128 4.610 4.480 0.003 0.000 0.264 26 M C 2.476 178.616 176.300 -0.266 0.000 1.067 26 M CA 1.579 56.828 55.300 -0.085 0.000 1.131 26 M CB -0.288 32.273 32.600 -0.066 0.000 1.368 26 M HN 0.350 nan 8.290 nan 0.000 0.416 27 M N -0.031 119.396 119.600 -0.289 0.000 2.108 27 M HA -0.303 4.178 4.480 0.003 0.000 0.261 27 M C 2.158 178.114 176.300 -0.574 0.000 1.066 27 M CA 2.016 57.109 55.300 -0.344 0.000 1.107 27 M CB -0.309 32.217 32.600 -0.124 0.000 1.356 27 M HN 0.431 nan 8.290 nan 0.000 0.406 28 Q N -0.231 118.973 119.800 -0.993 0.000 2.124 28 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 28 Q C 1.902 177.341 176.000 -0.936 0.000 0.977 28 Q CA 1.735 56.674 55.803 -1.440 0.000 0.850 28 Q CB -0.186 27.560 28.738 -1.653 0.000 0.901 28 Q HN 0.696 nan 8.270 nan 0.000 0.429 29 A N -0.197 122.245 122.820 -0.630 0.000 1.933 29 A HA -0.127 4.195 4.320 0.003 0.000 0.218 29 A C 2.150 179.659 177.584 -0.124 0.000 1.175 29 A CA 1.452 53.239 52.037 -0.417 0.000 0.628 29 A CB -0.545 18.142 19.000 -0.522 0.000 0.814 29 A HN 0.307 nan 8.150 nan 0.000 0.444 30 V N -0.150 119.639 119.914 -0.208 0.000 2.379 30 V HA -0.205 3.917 4.120 0.003 0.000 0.245 30 V C 2.446 178.428 176.094 -0.187 0.000 1.044 30 V CA 1.643 63.832 62.300 -0.185 0.000 1.036 30 V CB -0.674 30.792 31.823 -0.594 0.000 0.664 30 V HN 0.621 nan 8.190 nan 0.000 0.453 31 L N -0.409 120.607 121.223 -0.346 0.000 2.012 31 L HA -0.268 4.073 4.340 0.003 0.000 0.210 31 L C 2.552 179.364 176.870 -0.096 0.000 1.073 31 L CA 2.205 56.864 54.840 -0.301 0.000 0.748 31 L CB -0.473 41.339 42.059 -0.412 0.000 0.891 31 L HN 0.491 nan 8.230 nan 0.000 0.431 32 H N -1.367 117.580 119.070 -0.205 0.000 2.470 32 H HA -0.032 4.526 4.556 0.002 0.000 0.289 32 H C 1.502 176.718 175.328 -0.187 0.000 1.033 32 H CA 0.978 56.916 56.048 -0.184 0.000 1.331 32 H CB 0.415 30.040 29.762 -0.229 0.000 1.414 32 H HN 0.476 nan 8.280 nan 0.000 0.545 33 N N -0.373 118.266 118.700 -0.102 0.000 2.516 33 N HA -0.015 4.727 4.740 0.003 0.000 0.197 33 N C -0.433 174.688 175.510 -0.648 0.000 1.064 33 N CA 0.497 53.308 53.050 -0.399 0.000 0.866 33 N CB 0.865 39.061 38.487 -0.485 0.000 1.255 33 N HN 0.292 nan 8.380 nan 0.000 0.447 34 Y N 1.035 121.392 120.300 0.094 0.000 2.555 34 Y HA 0.325 4.877 4.550 0.002 0.000 0.317 34 Y C -1.798 174.157 175.900 0.090 0.000 0.928 34 Y CA -1.461 56.707 58.100 0.113 0.000 1.116 34 Y CB 0.995 39.574 38.460 0.197 0.000 1.169 34 Y HN -0.009 nan 8.280 nan 0.000 0.627 35 P HA -0.233 nan 4.420 nan 0.000 0.216 35 P C 0.220 177.604 177.300 0.139 0.000 1.150 35 P CA 1.938 65.080 63.100 0.069 0.000 0.843 35 P CB 0.234 31.956 31.700 0.037 0.000 0.787 36 N N -1.391 117.409 118.700 0.167 0.000 2.251 36 N HA 0.317 5.059 4.740 0.003 0.000 0.217 36 N C 0.323 175.946 175.510 0.189 0.000 1.124 36 N CA -0.539 52.614 53.050 0.172 0.000 0.843 36 N CB 0.227 38.795 38.487 0.136 0.000 1.024 36 N HN -0.027 nan 8.380 nan 0.000 0.501 37 A N 0.994 123.966 122.820 0.253 0.000 2.407 37 A HA 0.157 4.479 4.320 0.003 0.000 0.248 37 A C 0.182 177.894 177.584 0.214 0.000 1.082 37 A CA -0.213 51.963 52.037 0.231 0.000 0.785 37 A CB 0.581 19.777 19.000 0.327 0.000 1.020 37 A HN 0.428 nan 8.150 nan 0.000 0.489 38 E N 0.855 121.110 120.200 0.093 0.000 2.227 38 E HA 0.605 4.957 4.350 0.003 0.000 0.268 38 E C -1.155 175.419 176.600 -0.043 0.000 0.907 38 E CA -0.446 55.989 56.400 0.059 0.000 0.786 38 E CB 1.818 31.531 29.700 0.021 0.000 1.191 38 E HN 0.880 nan 8.360 nan 0.000 0.411 39 V N -0.153 119.755 119.914 -0.009 0.000 3.181 39 V HA 0.711 4.832 4.120 0.003 0.000 0.308 39 V C -0.946 175.145 176.094 -0.005 0.000 1.214 39 V CA -0.868 61.356 62.300 -0.127 0.000 1.053 39 V CB 1.934 33.615 31.823 -0.236 0.000 1.069 39 V HN 0.736 nan 8.190 nan 0.000 0.441 40 E N 0.623 120.740 120.200 -0.137 0.000 2.272 40 E HA 0.631 4.983 4.350 0.003 0.000 0.269 40 E C -2.059 174.481 176.600 -0.099 0.000 0.877 40 E CA -0.284 56.114 56.400 -0.004 0.000 0.755 40 E CB 2.491 32.149 29.700 -0.069 0.000 1.192 40 E HN 0.712 nan 8.360 nan 0.000 0.422 41 W N 1.176 122.475 121.300 -0.002 0.000 2.962 41 W HA 0.381 5.042 4.660 0.002 0.000 0.341 41 W C -0.673 175.869 176.519 0.039 0.000 1.155 41 W CA -0.618 56.741 57.345 0.024 0.000 1.165 41 W CB 1.429 30.934 29.460 0.075 0.000 1.435 41 W HN 0.377 nan 8.180 nan 0.000 0.546 42 E N 1.219 121.598 120.200 0.299 0.000 2.291 42 E HA 0.415 4.767 4.350 0.003 0.000 0.276 42 E C -1.569 175.174 176.600 0.238 0.000 0.896 42 E CA -0.950 55.583 56.400 0.222 0.000 0.774 42 E CB 1.917 31.686 29.700 0.115 0.000 1.227 42 E HN 0.287 nan 8.360 nan 0.000 0.413 43 F N 3.224 123.246 119.950 0.119 0.000 2.450 43 F HA 0.392 4.921 4.527 0.003 0.000 0.339 43 F C 0.021 175.881 175.800 0.101 0.000 1.146 43 F CA 0.086 58.157 58.000 0.119 0.000 1.267 43 F CB 0.856 39.920 39.000 0.107 0.000 1.178 43 F HN 0.612 nan 8.300 nan 0.000 0.585 44 R N 5.363 125.314 120.500 -0.916 0.000 2.535 44 R HA 0.410 4.751 4.340 0.003 0.000 0.274 44 R C -2.162 173.698 176.300 -0.734 0.000 1.090 44 R CA -0.774 54.985 56.100 -0.568 0.000 0.930 44 R CB 1.142 31.308 30.300 -0.224 0.000 1.223 44 R HN 0.910 nan 8.270 nan 0.000 0.441 45 C N 4.836 123.943 119.300 -0.323 0.000 2.251 45 C HA 0.457 4.918 4.460 0.003 0.000 0.323 45 C C 1.177 176.148 174.990 -0.032 0.000 1.241 45 C CA -0.616 58.340 59.018 -0.102 0.000 1.601 45 C CB 0.317 28.165 27.740 0.180 0.000 2.251 45 C HN 1.018 nan 8.230 nan 0.000 0.488 46 R N 2.634 123.109 120.500 -0.042 0.000 2.280 46 R HA 0.076 4.417 4.340 0.003 0.000 0.207 46 R C 1.398 177.707 176.300 0.016 0.000 1.043 46 R CA 0.982 57.073 56.100 -0.015 0.000 1.006 46 R CB -0.128 30.157 30.300 -0.024 0.000 0.885 46 R HN 0.722 nan 8.270 nan 0.000 0.467 47 N N 0.159 118.881 118.700 0.037 0.000 2.236 47 N HA -0.003 4.739 4.740 0.003 0.000 0.196 47 N C -0.386 175.160 175.510 0.060 0.000 1.114 47 N CA 0.061 53.140 53.050 0.048 0.000 0.859 47 N CB 0.619 39.141 38.487 0.058 0.000 0.982 47 N HN 0.122 nan 8.380 nan 0.000 0.493 48 Q N 0.737 120.580 119.800 0.072 0.000 2.475 48 Q HA -0.199 4.143 4.340 0.003 0.000 0.280 48 Q C -0.476 175.582 176.000 0.097 0.000 1.234 48 Q CA 0.625 56.480 55.803 0.087 0.000 0.873 48 Q CB -1.548 27.228 28.738 0.064 0.000 1.256 48 Q HN 0.538 nan 8.270 nan 0.000 0.475 49 E N 1.144 121.414 120.200 0.117 0.000 2.360 49 E HA 0.039 4.391 4.350 0.003 0.000 0.269 49 E C -0.189 176.490 176.600 0.131 0.000 1.022 49 E CA -0.395 56.076 56.400 0.118 0.000 0.887 49 E CB 0.642 30.425 29.700 0.139 0.000 0.990 49 E HN 0.066 nan 8.360 nan 0.000 0.426 50 D N 4.584 125.033 120.400 0.082 0.000 2.346 50 D HA 0.003 4.644 4.640 0.003 0.000 0.267 50 D C 0.006 176.306 176.300 0.001 0.000 1.320 50 D CA -0.050 53.977 54.000 0.044 0.000 0.951 50 D CB 0.498 41.292 40.800 -0.010 0.000 1.079 50 D HN 0.373 nan 8.370 nan 0.000 0.509 51 L N 3.932 125.195 121.223 0.066 0.000 2.640 51 L HA 0.247 4.589 4.340 0.003 0.000 0.230 51 L C 2.180 178.934 176.870 -0.192 0.000 1.123 51 L CA 0.126 54.977 54.840 0.018 0.000 0.900 51 L CB -0.234 41.903 42.059 0.130 0.000 1.146 51 L HN 0.319 nan 8.230 nan 0.000 0.484 52 R N -0.314 120.120 120.500 -0.110 0.000 2.139 52 R HA -0.128 4.214 4.340 0.003 0.000 0.243 52 R C 1.644 177.817 176.300 -0.212 0.000 1.145 52 R CA 1.249 57.296 56.100 -0.088 0.000 0.976 52 R CB -0.354 29.926 30.300 -0.033 0.000 0.866 52 R HN 0.322 nan 8.270 nan 0.000 0.449 53 L N -0.298 120.686 121.223 -0.399 0.000 2.610 53 L HA -0.065 4.276 4.340 0.003 0.000 0.232 53 L C 0.992 177.627 176.870 -0.390 0.000 1.149 53 L CA 0.488 55.086 54.840 -0.403 0.000 0.872 53 L CB -0.046 41.740 42.059 -0.455 0.000 0.992 53 L HN 0.202 nan 8.230 nan 0.000 0.447 54 Y N -1.643 118.514 120.300 -0.238 0.000 2.478 54 Y HA -0.011 4.540 4.550 0.003 0.000 0.261 54 Y C 1.897 177.599 175.900 -0.330 0.000 1.127 54 Y CA -0.539 57.382 58.100 -0.298 0.000 1.288 54 Y CB -0.229 38.004 38.460 -0.380 0.000 1.084 54 Y HN 0.011 nan 8.280 nan 0.000 0.530 55 L N 1.817 122.923 121.223 -0.196 0.000 2.010 55 L HA -0.171 4.170 4.340 0.003 0.000 0.219 55 L C -0.822 175.997 176.870 -0.085 0.000 1.077 55 L CA 2.300 57.057 54.840 -0.138 0.000 0.773 55 L CB -1.628 40.411 42.059 -0.032 0.000 0.892 55 L HN 0.021 nan 8.230 nan 0.000 0.436 56 P HA -0.171 nan 4.420 nan 0.000 0.214 56 P C 1.603 178.867 177.300 -0.059 0.000 1.163 56 P CA 2.258 65.324 63.100 -0.056 0.000 0.883 56 P CB -0.246 31.421 31.700 -0.054 0.000 0.788 57 A N -0.880 121.900 122.820 -0.066 0.000 1.902 57 A HA -0.186 4.136 4.320 0.003 0.000 0.217 57 A C 2.241 179.771 177.584 -0.090 0.000 1.181 57 A CA 1.475 53.465 52.037 -0.078 0.000 0.623 57 A CB -1.670 17.280 19.000 -0.083 0.000 0.818 57 A HN 0.090 nan 8.150 nan 0.000 0.443 58 I N -0.804 119.698 120.570 -0.114 0.000 2.127 58 I HA -0.317 3.854 4.170 0.003 0.000 0.241 58 I C 2.788 178.867 176.117 -0.062 0.000 1.075 58 I CA 1.712 62.940 61.300 -0.120 0.000 1.334 58 I CB -0.384 37.502 38.000 -0.189 0.000 1.040 58 I HN 0.304 nan 8.210 nan 0.000 0.405 59 R N 0.288 120.759 120.500 -0.048 0.000 2.105 59 R HA -0.225 4.117 4.340 0.003 0.000 0.239 59 R C 2.220 178.510 176.300 -0.017 0.000 1.135 59 R CA 1.516 57.599 56.100 -0.028 0.000 0.967 59 R CB -0.360 29.923 30.300 -0.029 0.000 0.861 59 R HN 0.462 nan 8.270 nan 0.000 0.442 60 E N 0.443 120.628 120.200 -0.026 0.000 2.077 60 E HA -0.203 4.149 4.350 0.003 0.000 0.193 60 E C 1.927 178.534 176.600 0.012 0.000 0.989 60 E CA 0.955 57.346 56.400 -0.014 0.000 0.800 60 E CB 0.227 29.905 29.700 -0.036 0.000 0.746 60 E HN 0.239 nan 8.360 nan 0.000 0.452 61 Q N 0.067 119.865 119.800 -0.004 0.000 2.167 61 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 61 Q C 2.217 178.270 176.000 0.088 0.000 0.970 61 Q CA 0.486 56.312 55.803 0.039 0.000 0.855 61 Q CB -0.072 28.657 28.738 -0.015 0.000 0.911 61 Q HN 0.353 nan 8.270 nan 0.000 0.438 62 L N 1.032 122.277 121.223 0.037 0.000 2.046 62 L HA -0.184 4.158 4.340 0.003 0.000 0.208 62 L C 2.065 178.964 176.870 0.048 0.000 1.077 62 L CA 1.717 56.578 54.840 0.036 0.000 0.747 62 L CB -0.748 41.319 42.059 0.013 0.000 0.896 62 L HN 0.317 nan 8.230 nan 0.000 0.432 63 E N -1.296 118.934 120.200 0.051 0.000 2.051 63 E HA -0.297 4.055 4.350 0.003 0.000 0.192 63 E C 2.046 178.683 176.600 0.062 0.000 0.991 63 E CA 1.498 57.925 56.400 0.046 0.000 0.799 63 E CB -0.321 29.404 29.700 0.042 0.000 0.748 63 E HN 0.433 nan 8.360 nan 0.000 0.449 64 Y N 1.751 122.037 120.300 -0.024 0.000 2.114 64 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 64 Y C 1.974 177.864 175.900 -0.016 0.000 1.165 64 Y CA 1.491 59.576 58.100 -0.025 0.000 1.148 64 Y CB -0.376 38.061 38.460 -0.038 0.000 0.972 64 Y HN -0.042 nan 8.280 nan 0.000 0.504 65 L N -0.222 120.930 121.223 -0.119 0.000 2.042 65 L HA -0.277 4.065 4.340 0.003 0.000 0.210 65 L C 2.745 179.563 176.870 -0.086 0.000 1.076 65 L CA 1.382 56.081 54.840 -0.237 0.000 0.749 65 L CB -1.104 40.763 42.059 -0.321 0.000 0.893 65 L HN 0.387 nan 8.230 nan 0.000 0.432 66 A N -0.014 122.795 122.820 -0.019 0.000 2.070 66 A HA -0.092 4.230 4.320 0.003 0.000 0.220 66 A C 2.270 179.824 177.584 -0.050 0.000 1.159 66 A CA 1.537 53.589 52.037 0.025 0.000 0.656 66 A CB -0.870 18.144 19.000 0.024 0.000 0.800 66 A HN 0.482 nan 8.150 nan 0.000 0.453 67 G N -1.078 107.652 108.800 -0.115 0.000 2.623 67 G HA2 0.287 4.249 3.960 0.003 0.000 0.214 67 G HA3 0.287 4.249 3.960 0.003 0.000 0.214 67 G C 0.396 175.194 174.900 -0.169 0.000 1.138 67 G CA -0.156 44.864 45.100 -0.134 0.000 0.794 67 G HN 0.310 nan 8.290 nan 0.000 0.535 68 L N 1.490 122.588 121.223 -0.209 0.000 2.499 68 L HA 0.505 4.847 4.340 0.003 0.000 0.273 68 L C 0.438 177.257 176.870 -0.086 0.000 1.195 68 L CA -0.234 54.511 54.840 -0.159 0.000 0.882 68 L CB 0.903 42.901 42.059 -0.100 0.000 1.133 68 L HN 0.131 nan 8.230 nan 0.000 0.483 69 A N 4.942 127.714 122.820 -0.079 0.000 2.398 69 A HA 0.546 4.868 4.320 0.003 0.000 0.301 69 A C -0.519 177.039 177.584 -0.044 0.000 1.041 69 A CA -0.637 51.357 52.037 -0.071 0.000 0.711 69 A CB 0.817 19.770 19.000 -0.078 0.000 1.240 69 A HN 0.648 nan 8.150 nan 0.000 0.420 70 I N 2.688 123.239 120.570 -0.032 0.000 2.710 70 I HA 0.168 4.339 4.170 0.003 0.000 0.286 70 I C 1.105 177.212 176.117 -0.017 0.000 1.181 70 I CA 0.364 61.654 61.300 -0.016 0.000 1.430 70 I CB 0.910 38.901 38.000 -0.015 0.000 1.367 70 I HN 0.830 nan 8.210 nan 0.000 0.577 71 S N 4.849 120.546 115.700 -0.005 0.000 2.614 71 S HA 0.142 4.614 4.470 0.003 0.000 0.265 71 S C 0.767 175.372 174.600 0.007 0.000 1.303 71 S CA -0.619 57.580 58.200 -0.002 0.000 1.000 71 S CB 1.309 64.512 63.200 0.004 0.000 0.935 71 S HN 0.685 nan 8.310 nan 0.000 0.551 72 D N 1.029 121.432 120.400 0.006 0.000 2.144 72 D HA -0.114 4.528 4.640 0.003 0.000 0.200 72 D C 2.056 178.373 176.300 0.030 0.000 0.978 72 D CA 1.397 55.403 54.000 0.012 0.000 0.833 72 D CB -0.094 40.710 40.800 0.007 0.000 0.961 72 D HN 0.860 nan 8.370 nan 0.000 0.470 73 E N 1.146 121.366 120.200 0.034 0.000 2.106 73 E HA -0.193 4.159 4.350 0.003 0.000 0.192 73 E C 1.893 178.545 176.600 0.086 0.000 0.984 73 E CA 0.720 57.151 56.400 0.052 0.000 0.806 73 E CB -0.530 29.192 29.700 0.037 0.000 0.750 73 E HN 0.334 nan 8.360 nan 0.000 0.458 74 Q N 0.471 120.316 119.800 0.074 0.000 2.020 74 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 74 Q C 2.346 178.438 176.000 0.153 0.000 0.982 74 Q CA 1.396 57.266 55.803 0.111 0.000 0.838 74 Q CB -0.209 28.572 28.738 0.072 0.000 0.899 74 Q HN 0.186 nan 8.270 nan 0.000 0.423 75 L N 0.529 121.801 121.223 0.081 0.000 2.083 75 L HA -0.142 4.200 4.340 0.003 0.000 0.209 75 L C 2.078 178.981 176.870 0.055 0.000 1.083 75 L CA 1.991 56.860 54.840 0.048 0.000 0.752 75 L CB -0.708 41.352 42.059 0.002 0.000 0.899 75 L HN 0.176 nan 8.230 nan 0.000 0.433 76 A N -1.071 121.791 122.820 0.070 0.000 1.933 76 A HA -0.249 4.073 4.320 0.003 0.000 0.218 76 A C 2.233 179.864 177.584 0.078 0.000 1.175 76 A CA 1.635 53.706 52.037 0.058 0.000 0.628 76 A CB -1.107 17.929 19.000 0.059 0.000 0.814 76 A HN 0.545 nan 8.150 nan 0.000 0.444 77 F N 0.289 120.238 119.950 -0.001 0.000 2.095 77 F HA -0.170 4.359 4.527 0.003 0.000 0.298 77 F C 1.752 177.547 175.800 -0.007 0.000 1.104 77 F CA 1.654 59.651 58.000 -0.004 0.000 1.232 77 F CB -0.358 38.647 39.000 0.008 0.000 0.987 77 F HN 0.150 nan 8.300 nan 0.000 0.475 78 L N 0.820 122.001 121.223 -0.071 0.000 2.056 78 L HA -0.174 4.168 4.340 0.003 0.000 0.207 78 L C 2.495 179.273 176.870 -0.154 0.000 1.078 78 L CA 1.975 56.734 54.840 -0.135 0.000 0.749 78 L CB -1.337 40.747 42.059 0.042 0.000 0.901 78 L HN 0.315 nan 8.230 nan 0.000 0.433 79 E N -0.522 119.626 120.200 -0.087 0.000 2.160 79 E HA -0.242 4.110 4.350 0.003 0.000 0.195 79 E C 2.160 178.693 176.600 -0.112 0.000 0.991 79 E CA 0.930 57.287 56.400 -0.072 0.000 0.810 79 E CB 0.051 29.730 29.700 -0.034 0.000 0.742 79 E HN 0.375 nan 8.360 nan 0.000 0.466 80 R N 0.016 120.421 120.500 -0.159 0.000 2.280 80 R HA 0.061 4.402 4.340 0.003 0.000 0.207 80 R C 0.366 176.531 176.300 -0.225 0.000 1.043 80 R CA 0.201 56.201 56.100 -0.165 0.000 1.006 80 R CB -0.009 30.195 30.300 -0.159 0.000 0.885 80 R HN 0.213 nan 8.270 nan 0.000 0.467 81 I N 3.361 123.744 120.570 -0.313 0.000 2.363 81 I HA 0.036 4.207 4.170 0.003 0.000 0.292 81 I C -1.163 174.716 176.117 -0.397 0.000 1.075 81 I CA -1.746 59.294 61.300 -0.434 0.000 1.333 81 I CB 1.257 38.914 38.000 -0.571 0.000 1.415 81 I HN -0.107 nan 8.210 nan 0.000 0.502 82 P HA -0.235 nan 4.420 nan 0.000 0.217 82 P C 1.122 178.412 177.300 -0.017 0.000 1.148 82 P CA 1.842 64.886 63.100 -0.092 0.000 0.834 82 P CB -0.115 31.598 31.700 0.020 0.000 0.783 83 F N -1.973 118.016 119.950 0.064 0.000 2.773 83 F HA 0.327 4.856 4.527 0.002 0.000 0.304 83 F C 0.775 176.646 175.800 0.120 0.000 1.129 83 F CA -0.636 57.421 58.000 0.096 0.000 1.378 83 F CB -1.001 38.071 39.000 0.120 0.000 1.095 83 F HN -0.290 nan 8.300 nan 0.000 0.565 84 L N 2.244 123.436 121.223 -0.053 0.000 2.262 84 L HA 0.625 4.967 4.340 0.003 0.000 0.288 84 L C 0.449 177.395 176.870 0.126 0.000 1.035 84 L CA -1.023 53.869 54.840 0.087 0.000 0.820 84 L CB 0.978 43.077 42.059 0.067 0.000 1.204 84 L HN 0.212 nan 8.230 nan 0.000 0.424 85 A N 6.457 129.390 122.820 0.187 0.000 2.407 85 A HA 0.375 4.697 4.320 0.003 0.000 0.248 85 A C -1.238 176.454 177.584 0.180 0.000 1.082 85 A CA -1.125 51.016 52.037 0.173 0.000 0.785 85 A CB 0.059 19.188 19.000 0.215 0.000 1.020 85 A HN 0.611 nan 8.150 nan 0.000 0.489 86 P HA -0.230 nan 4.420 nan 0.000 0.217 86 P C 0.759 178.125 177.300 0.110 0.000 1.148 86 P CA 1.741 64.890 63.100 0.082 0.000 0.828 86 P CB -0.054 31.675 31.700 0.047 0.000 0.783 87 D N -0.616 119.875 120.400 0.151 0.000 2.144 87 D HA -0.198 4.444 4.640 0.003 0.000 0.200 87 D C 1.947 178.397 176.300 0.249 0.000 0.978 87 D CA 0.738 54.844 54.000 0.177 0.000 0.833 87 D CB -1.157 39.747 40.800 0.173 0.000 0.961 87 D HN 0.116 nan 8.370 nan 0.000 0.470 88 F N 1.609 121.626 119.950 0.111 0.000 2.206 88 F HA -0.036 4.493 4.527 0.002 0.000 0.298 88 F C 2.216 178.070 175.800 0.090 0.000 1.090 88 F CA 0.571 58.602 58.000 0.050 0.000 1.323 88 F CB -0.189 38.767 39.000 -0.073 0.000 1.028 88 F HN -0.190 nan 8.300 nan 0.000 0.492 89 I N 0.518 121.065 120.570 -0.038 0.000 2.226 89 I HA -0.251 3.920 4.170 0.003 0.000 0.245 89 I C 2.505 178.556 176.117 -0.110 0.000 1.100 89 I CA 1.273 62.484 61.300 -0.149 0.000 1.374 89 I CB -1.233 36.748 38.000 -0.031 0.000 1.057 89 I HN 0.150 nan 8.210 nan 0.000 0.413 90 R N 1.018 121.511 120.500 -0.011 0.000 2.096 90 R HA -0.204 4.137 4.340 0.003 0.000 0.235 90 R C 2.260 178.556 176.300 -0.008 0.000 1.127 90 R CA 1.466 57.566 56.100 0.001 0.000 0.968 90 R CB -1.231 29.095 30.300 0.044 0.000 0.861 90 R HN 0.241 nan 8.270 nan 0.000 0.440 91 F N 0.366 120.259 119.950 -0.095 0.000 2.095 91 F HA -0.118 4.410 4.527 0.002 0.000 0.298 91 F C 1.718 177.438 175.800 -0.133 0.000 1.104 91 F CA 1.609 59.563 58.000 -0.078 0.000 1.232 91 F CB -0.196 38.768 39.000 -0.059 0.000 0.987 91 F HN 0.017 nan 8.300 nan 0.000 0.475 92 L N -0.396 120.711 121.223 -0.193 0.000 2.131 92 L HA -0.140 4.201 4.340 0.003 0.000 0.210 92 L C 2.738 179.507 176.870 -0.168 0.000 1.092 92 L CA 1.193 55.881 54.840 -0.255 0.000 0.759 92 L CB -1.530 40.283 42.059 -0.410 0.000 0.903 92 L HN 0.336 nan 8.230 nan 0.000 0.435 93 G N 0.007 108.718 108.800 -0.149 0.000 2.432 93 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 93 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 93 G C 1.517 176.344 174.900 -0.121 0.000 1.135 93 G CA 0.485 45.522 45.100 -0.106 0.000 0.767 93 G HN 0.310 nan 8.290 nan 0.000 0.550 94 L N -0.860 120.256 121.223 -0.180 0.000 2.585 94 L HA 0.381 4.722 4.340 0.003 0.000 0.226 94 L C 0.726 177.435 176.870 -0.268 0.000 1.113 94 L CA -0.759 53.958 54.840 -0.206 0.000 0.876 94 L CB 0.068 42.000 42.059 -0.212 0.000 1.072 94 L HN 0.115 nan 8.230 nan 0.000 0.468 95 F N 2.377 122.054 119.950 -0.455 0.000 2.563 95 F HA 0.215 4.744 4.527 0.003 0.000 0.363 95 F C 0.438 176.048 175.800 -0.317 0.000 1.123 95 F CA 0.174 57.903 58.000 -0.452 0.000 1.307 95 F CB 0.289 39.010 39.000 -0.466 0.000 1.115 95 F HN -0.093 nan 8.300 nan 0.000 0.592 96 R N 5.591 125.226 120.500 -1.442 0.000 2.584 96 R HA 0.242 4.584 4.340 0.003 0.000 0.276 96 R C -1.506 173.984 176.300 -1.350 0.000 1.046 96 R CA -0.965 54.509 56.100 -1.044 0.000 0.906 96 R CB 1.198 31.203 30.300 -0.492 0.000 1.215 96 R HN 0.543 nan 8.270 nan 0.000 0.449 97 F N 1.602 121.098 119.950 -0.757 0.000 2.538 97 F HA 0.086 4.615 4.527 0.003 0.000 0.371 97 F C 1.391 177.082 175.800 -0.182 0.000 1.087 97 F CA 0.310 58.056 58.000 -0.423 0.000 1.250 97 F CB 0.393 39.226 39.000 -0.279 0.000 1.110 97 F HN 0.225 nan 8.300 nan 0.000 0.570 98 N N 5.936 124.760 118.700 0.207 0.000 2.527 98 N HA 0.241 4.983 4.740 0.003 0.000 0.236 98 N C -1.782 173.791 175.510 0.106 0.000 0.999 98 N CA -2.504 50.528 53.050 -0.029 0.000 0.935 98 N CB 1.098 39.290 38.487 -0.491 0.000 1.132 98 N HN 0.142 nan 8.380 nan 0.000 0.511 99 P HA -0.135 nan 4.420 nan 0.000 0.223 99 P C 0.569 177.853 177.300 -0.026 0.000 1.144 99 P CA 0.919 64.059 63.100 0.067 0.000 0.783 99 P CB 0.432 32.150 31.700 0.031 0.000 0.771 100 R N -1.473 118.945 120.500 -0.136 0.000 2.280 100 R HA -0.056 4.286 4.340 0.003 0.000 0.207 100 R C 1.392 177.687 176.300 -0.008 0.000 1.043 100 R CA 0.825 56.850 56.100 -0.124 0.000 1.006 100 R CB -0.438 29.743 30.300 -0.199 0.000 0.885 100 R HN 0.290 nan 8.270 nan 0.000 0.467 101 Y N -0.446 119.908 120.300 0.089 0.000 2.466 101 Y HA 0.162 4.713 4.550 0.002 0.000 0.272 101 Y C 0.425 176.282 175.900 -0.072 0.000 1.169 101 Y CA -0.660 57.485 58.100 0.074 0.000 1.285 101 Y CB 0.353 38.943 38.460 0.217 0.000 1.078 101 Y HN -0.281 nan 8.280 nan 0.000 0.523 102 V N 0.967 120.873 119.914 -0.013 0.000 2.555 102 V HA 0.437 4.558 4.120 0.003 0.000 0.302 102 V C -0.481 175.592 176.094 -0.036 0.000 1.038 102 V CA -1.159 61.062 62.300 -0.131 0.000 0.887 102 V CB 2.166 33.810 31.823 -0.299 0.000 0.991 102 V HN 0.020 nan 8.190 nan 0.000 0.434 103 Q N 1.869 121.668 119.800 -0.003 0.000 2.292 103 Q HA 0.628 4.970 4.340 0.003 0.000 0.270 103 Q C -0.835 175.153 176.000 -0.020 0.000 1.024 103 Q CA -0.325 55.514 55.803 0.059 0.000 0.768 103 Q CB 2.607 31.450 28.738 0.177 0.000 1.250 103 Q HN 0.790 nan 8.270 nan 0.000 0.447 104 T N 0.748 115.170 114.554 -0.221 0.000 2.909 104 T HA 0.896 5.248 4.350 0.003 0.000 0.299 104 T C -0.550 173.627 174.700 -0.871 0.000 1.073 104 T CA 0.151 61.866 62.100 -0.642 0.000 0.999 104 T CB 1.711 70.401 68.868 -0.297 0.000 1.098 104 T HN 0.840 nan 8.240 nan 0.000 0.477 105 G N 2.165 110.061 108.800 -1.507 0.000 2.399 105 G HA2 0.429 4.391 3.960 0.003 0.000 0.256 105 G HA3 0.429 4.391 3.960 0.003 0.000 0.256 105 G C -2.023 172.513 174.900 -0.606 0.000 1.236 105 G CA -0.615 43.988 45.100 -0.828 0.000 0.914 105 G HN 0.842 nan 8.290 nan 0.000 0.482 106 I N 0.903 121.490 120.570 0.029 0.000 2.499 106 I HA 0.515 4.686 4.170 0.003 0.000 0.288 106 I C -0.861 175.463 176.117 0.344 0.000 1.048 106 I CA -0.498 60.941 61.300 0.230 0.000 1.062 106 I CB 2.313 40.392 38.000 0.131 0.000 1.238 106 I HN 0.467 nan 8.210 nan 0.000 0.426 107 E N 5.162 125.556 120.200 0.322 0.000 2.314 107 E HA 0.378 4.729 4.350 0.003 0.000 0.272 107 E C -0.645 176.009 176.600 0.091 0.000 0.884 107 E CA -0.838 55.642 56.400 0.132 0.000 0.753 107 E CB 1.716 31.389 29.700 -0.045 0.000 1.213 107 E HN 0.537 nan 8.360 nan 0.000 0.432 108 N N 2.685 121.414 118.700 0.048 0.000 2.714 108 N HA -0.185 4.556 4.740 0.003 0.000 0.250 108 N C -1.024 174.521 175.510 0.059 0.000 1.117 108 N CA 1.389 54.464 53.050 0.040 0.000 0.719 108 N CB -0.855 37.650 38.487 0.030 0.000 1.081 108 N HN 0.795 nan 8.380 nan 0.000 0.557 109 D N -0.716 119.726 120.400 0.070 0.000 2.723 109 D HA -0.193 4.448 4.640 0.003 0.000 0.236 109 D C -0.004 176.352 176.300 0.094 0.000 1.138 109 D CA 1.300 55.342 54.000 0.070 0.000 0.676 109 D CB -0.945 39.883 40.800 0.046 0.000 1.069 109 D HN 0.708 nan 8.370 nan 0.000 0.430 110 E N -0.378 119.903 120.200 0.135 0.000 2.321 110 E HA 0.344 4.695 4.350 0.003 0.000 0.278 110 E C -0.791 175.960 176.600 0.252 0.000 0.902 110 E CA -0.839 55.669 56.400 0.180 0.000 0.758 110 E CB 1.529 31.322 29.700 0.155 0.000 1.213 110 E HN -0.025 nan 8.360 nan 0.000 0.426 111 F N 5.330 125.353 119.950 0.123 0.000 2.518 111 F HA 0.400 4.929 4.527 0.003 0.000 0.359 111 F C -0.987 174.928 175.800 0.192 0.000 1.118 111 F CA -0.032 58.007 58.000 0.066 0.000 1.287 111 F CB 0.301 39.304 39.000 0.004 0.000 1.132 111 F HN 0.364 nan 8.300 nan 0.000 0.587 112 F N 5.740 125.090 119.950 -1.000 0.000 2.613 112 F HA 0.756 5.284 4.527 0.002 0.000 0.310 112 F C -2.333 172.879 175.800 -0.981 0.000 1.085 112 F CA -1.656 55.901 58.000 -0.739 0.000 0.945 112 F CB 1.317 40.151 39.000 -0.276 0.000 1.298 112 F HN 0.602 nan 8.300 nan 0.000 0.455 113 L N 3.712 124.761 121.223 -0.290 0.000 2.543 113 L HA 0.653 4.995 4.340 0.003 0.000 0.265 113 L C -1.508 175.439 176.870 0.127 0.000 0.945 113 L CA -0.454 54.267 54.840 -0.199 0.000 0.869 113 L CB 1.906 43.779 42.059 -0.311 0.000 1.294 113 L HN 0.940 nan 8.230 nan 0.000 0.405 114 R N 4.779 125.365 120.500 0.143 0.000 2.795 114 R HA 0.771 5.112 4.340 0.003 0.000 0.275 114 R C -1.614 174.744 176.300 0.098 0.000 0.981 114 R CA -0.866 55.324 56.100 0.150 0.000 0.917 114 R CB 2.590 32.975 30.300 0.142 0.000 1.202 114 R HN 0.510 nan 8.270 nan 0.000 0.469 115 L N 1.448 122.759 121.223 0.147 0.000 2.362 115 L HA 0.606 4.948 4.340 0.003 0.000 0.271 115 L C -0.570 176.424 176.870 0.207 0.000 1.002 115 L CA -0.754 54.163 54.840 0.127 0.000 0.818 115 L CB 2.093 44.207 42.059 0.092 0.000 1.298 115 L HN 0.457 nan 8.230 nan 0.000 0.420 116 K N 1.869 122.376 120.400 0.178 0.000 2.588 116 K HA 0.727 5.049 4.320 0.003 0.000 0.250 116 K C -1.078 175.568 176.600 0.077 0.000 0.972 116 K CA -0.301 56.069 56.287 0.140 0.000 0.821 116 K CB 2.328 34.889 32.500 0.102 0.000 1.249 116 K HN 0.837 nan 8.250 nan 0.000 0.442 117 G N 2.992 111.773 108.800 -0.031 0.000 2.315 117 G HA2 0.219 4.181 3.960 0.003 0.000 0.294 117 G HA3 0.219 4.181 3.960 0.003 0.000 0.294 117 G C -3.296 171.512 174.900 -0.154 0.000 1.300 117 G CA -0.870 44.013 45.100 -0.361 0.000 0.843 117 G HN 0.295 nan 8.290 nan 0.000 0.527 118 P HA 0.073 nan 4.420 nan 0.000 0.264 118 P C 0.197 177.676 177.300 0.297 0.000 1.193 118 P CA -0.168 63.020 63.100 0.148 0.000 0.763 118 P CB 0.593 32.465 31.700 0.286 0.000 0.810 119 W N 4.974 126.350 121.300 0.127 0.000 2.325 119 W HA -0.182 4.479 4.660 0.002 0.000 0.299 119 W C 1.522 178.135 176.519 0.157 0.000 1.215 119 W CA 1.305 58.758 57.345 0.180 0.000 1.244 119 W CB -1.071 28.475 29.460 0.144 0.000 1.140 119 W HN 0.303 nan 8.180 nan 0.000 0.523 120 L N -0.480 120.849 121.223 0.177 0.000 2.042 120 L HA -0.271 4.070 4.340 0.003 0.000 0.210 120 L C 2.516 179.326 176.870 -0.100 0.000 1.076 120 L CA 1.756 56.519 54.840 -0.129 0.000 0.749 120 L CB -0.742 41.160 42.059 -0.262 0.000 0.893 120 L HN 0.033 nan 8.230 nan 0.000 0.432 121 H N -2.128 117.124 119.070 0.302 0.000 2.551 121 H HA 0.065 4.622 4.556 0.003 0.000 0.266 121 H C 1.956 177.583 175.328 0.500 0.000 0.964 121 H CA 0.804 57.151 56.048 0.498 0.000 1.180 121 H CB 0.695 30.811 29.762 0.590 0.000 1.408 121 H HN 0.249 nan 8.280 nan 0.000 0.563 122 V N 0.792 120.998 119.914 0.488 0.000 3.431 122 V HA -0.056 4.065 4.120 0.003 0.000 0.253 122 V C 2.371 178.678 176.094 0.354 0.000 1.184 122 V CA 0.280 62.923 62.300 0.572 0.000 1.104 122 V CB 0.130 32.211 31.823 0.430 0.000 0.799 122 V HN 0.232 nan 8.190 nan 0.000 0.462 123 I N 0.031 120.762 120.570 0.268 0.000 2.248 123 I HA -0.271 3.901 4.170 0.003 0.000 0.248 123 I C 2.067 178.216 176.117 0.053 0.000 1.107 123 I CA 1.696 63.089 61.300 0.155 0.000 1.373 123 I CB 0.113 38.177 38.000 0.108 0.000 1.055 123 I HN 0.237 nan 8.210 nan 0.000 0.418 124 L N 0.046 121.290 121.223 0.036 0.000 2.465 124 L HA -0.089 4.253 4.340 0.003 0.000 0.224 124 L C 1.800 178.867 176.870 0.328 0.000 1.145 124 L CA 1.437 56.325 54.840 0.080 0.000 0.834 124 L CB -1.001 40.921 42.059 -0.229 0.000 0.944 124 L HN 0.189 nan 8.230 nan 0.000 0.451 125 F N 0.034 120.185 119.950 0.335 0.000 2.163 125 F HA -0.155 4.373 4.527 0.002 0.000 0.297 125 F C 2.218 178.018 175.800 0.000 0.000 1.094 125 F CA 0.845 58.942 58.000 0.161 0.000 1.290 125 F CB -0.398 38.651 39.000 0.083 0.000 1.017 125 F HN 0.070 nan 8.300 nan 0.000 0.483 126 E N 0.275 120.519 120.200 0.073 0.000 2.103 126 E HA -0.270 4.082 4.350 0.003 0.000 0.229 126 E C 2.304 178.979 176.600 0.124 0.000 1.061 126 E CA 2.459 58.856 56.400 -0.005 0.000 0.916 126 E CB -1.098 28.521 29.700 -0.135 0.000 0.806 126 E HN 0.137 nan 8.360 nan 0.000 0.489 127 V N 0.515 120.523 119.914 0.157 0.000 2.237 127 V HA -0.195 3.926 4.120 0.003 0.000 0.245 127 V C -0.910 175.286 176.094 0.171 0.000 1.046 127 V CA 2.287 64.699 62.300 0.187 0.000 1.007 127 V CB -1.531 30.426 31.823 0.224 0.000 0.638 127 V HN 0.247 nan 8.190 nan 0.000 0.445 128 P HA -0.165 nan 4.420 nan 0.000 0.216 128 P C 1.956 179.317 177.300 0.101 0.000 1.153 128 P CA 1.510 64.684 63.100 0.123 0.000 0.858 128 P CB -0.081 31.664 31.700 0.074 0.000 0.789 129 L N -1.713 119.579 121.223 0.115 0.000 2.046 129 L HA -0.187 4.155 4.340 0.003 0.000 0.208 129 L C 2.460 179.404 176.870 0.124 0.000 1.077 129 L CA 1.425 56.329 54.840 0.107 0.000 0.747 129 L CB -0.902 41.236 42.059 0.132 0.000 0.896 129 L HN 0.002 nan 8.230 nan 0.000 0.432 130 L N -0.567 120.755 121.223 0.166 0.000 2.005 130 L HA -0.175 4.166 4.340 0.003 0.000 0.207 130 L C 2.890 179.837 176.870 0.128 0.000 1.072 130 L CA 1.221 56.172 54.840 0.184 0.000 0.744 130 L CB -0.773 41.399 42.059 0.189 0.000 0.895 130 L HN 0.225 nan 8.230 nan 0.000 0.433 131 A N -0.428 122.467 122.820 0.126 0.000 1.978 131 A HA -0.257 4.065 4.320 0.003 0.000 0.220 131 A C 2.325 179.951 177.584 0.070 0.000 1.170 131 A CA 1.875 53.980 52.037 0.114 0.000 0.636 131 A CB -0.523 18.573 19.000 0.160 0.000 0.810 131 A HN 0.409 nan 8.150 nan 0.000 0.448 132 M N -0.240 119.391 119.600 0.053 0.000 2.123 132 M HA -0.029 4.453 4.480 0.003 0.000 0.263 132 M C 1.960 178.219 176.300 -0.069 0.000 1.069 132 M CA 1.699 56.998 55.300 -0.001 0.000 1.133 132 M CB -0.613 31.990 32.600 0.005 0.000 1.356 132 M HN 0.433 nan 8.290 nan 0.000 0.415 133 I N -0.277 120.257 120.570 -0.059 0.000 2.286 133 I HA -0.263 3.909 4.170 0.003 0.000 0.248 133 I C 2.656 178.671 176.117 -0.171 0.000 1.115 133 I CA 1.245 62.459 61.300 -0.144 0.000 1.392 133 I CB -0.469 37.482 38.000 -0.081 0.000 1.065 133 I HN 0.393 nan 8.210 nan 0.000 0.418 134 S N 0.717 116.376 115.700 -0.068 0.000 2.351 134 S HA -0.297 4.174 4.470 0.003 0.000 0.220 134 S C 2.048 176.548 174.600 -0.167 0.000 1.035 134 S CA 2.074 60.229 58.200 -0.075 0.000 1.031 134 S CB -0.254 62.949 63.200 0.004 0.000 0.928 134 S HN 0.493 nan 8.310 nan 0.000 0.433 135 E N 0.073 120.193 120.200 -0.134 0.000 2.150 135 E HA -0.110 4.241 4.350 0.003 0.000 0.193 135 E C 2.023 178.459 176.600 -0.273 0.000 0.985 135 E CA 1.376 57.681 56.400 -0.159 0.000 0.814 135 E CB -0.150 29.531 29.700 -0.031 0.000 0.752 135 E HN 0.582 nan 8.360 nan 0.000 0.466 136 V N -0.712 119.016 119.914 -0.309 0.000 2.548 136 V HA -0.141 3.981 4.120 0.003 0.000 0.249 136 V C 2.415 178.161 176.094 -0.580 0.000 1.055 136 V CA 1.841 63.907 62.300 -0.391 0.000 1.065 136 V CB -0.583 31.032 31.823 -0.346 0.000 0.681 136 V HN 0.182 nan 8.190 nan 0.000 0.462 137 R N 0.989 121.048 120.500 -0.736 0.000 2.066 137 R HA -0.151 4.191 4.340 0.003 0.000 0.232 137 R C 2.185 178.216 176.300 -0.448 0.000 1.131 137 R CA 2.304 57.833 56.100 -0.952 0.000 0.955 137 R CB -0.518 29.367 30.300 -0.693 0.000 0.851 137 R HN 0.727 nan 8.270 nan 0.000 0.432 138 N N -0.200 118.304 118.700 -0.326 0.000 2.244 138 N HA -0.109 4.632 4.740 0.003 0.000 0.183 138 N C 1.761 177.163 175.510 -0.180 0.000 1.016 138 N CA 0.770 53.711 53.050 -0.181 0.000 0.866 138 N CB 0.010 38.183 38.487 -0.523 0.000 0.980 138 N HN 0.204 nan 8.380 nan 0.000 0.430 139 R N 0.306 120.502 120.500 -0.506 0.000 2.148 139 R HA 0.059 4.401 4.340 0.003 0.000 0.223 139 R C 1.936 178.001 176.300 -0.392 0.000 1.088 139 R CA 0.961 56.553 56.100 -0.846 0.000 0.985 139 R CB 0.013 29.780 30.300 -0.889 0.000 0.880 139 R HN 0.212 nan 8.270 nan 0.000 0.451 140 A N 0.557 123.224 122.820 -0.255 0.000 1.924 140 A HA 0.029 4.351 4.320 0.003 0.000 0.211 140 A C 1.931 179.442 177.584 -0.122 0.000 1.198 140 A CA 0.379 52.353 52.037 -0.105 0.000 0.657 140 A CB 0.088 19.155 19.000 0.112 0.000 0.852 140 A HN 0.016 nan 8.150 nan 0.000 0.454 141 R N -1.275 119.083 120.500 -0.237 0.000 2.093 141 R HA 0.012 4.353 4.340 0.003 0.000 0.224 141 R C -0.329 175.571 176.300 -0.667 0.000 1.101 141 R CA 0.939 56.715 56.100 -0.540 0.000 0.979 141 R CB -0.367 29.397 30.300 -0.892 0.000 0.877 141 R HN 0.614 nan 8.270 nan 0.000 0.441 142 Y N 0.377 120.782 120.300 0.176 0.000 2.470 142 Y HA 0.292 4.844 4.550 0.003 0.000 0.352 142 Y C -1.700 174.421 175.900 0.368 0.000 0.967 142 Y CA -2.620 55.647 58.100 0.279 0.000 1.121 142 Y CB 0.891 39.608 38.460 0.429 0.000 1.149 142 Y HN -0.017 nan 8.280 nan 0.000 0.641 143 P HA -0.179 nan 4.420 nan 0.000 0.221 143 P C 1.154 178.672 177.300 0.363 0.000 1.145 143 P CA 1.637 64.899 63.100 0.269 0.000 0.795 143 P CB 0.464 32.214 31.700 0.082 0.000 0.775 144 A N -0.388 122.607 122.820 0.291 0.000 2.218 144 A HA 0.429 4.751 4.320 0.003 0.000 0.209 144 A C 1.344 179.037 177.584 0.182 0.000 1.168 144 A CA 0.234 52.394 52.037 0.204 0.000 0.804 144 A CB -0.872 18.211 19.000 0.138 0.000 0.834 144 A HN 0.269 nan 8.150 nan 0.000 0.482 145 A N 0.717 123.697 122.820 0.266 0.000 2.587 145 A HA 0.418 4.740 4.320 0.003 0.000 0.233 145 A C 0.779 178.334 177.584 -0.048 0.000 1.049 145 A CA 1.093 53.186 52.037 0.094 0.000 0.754 145 A CB -0.367 18.778 19.000 0.243 0.000 0.977 145 A HN 1.032 nan 8.150 nan 0.000 0.509 146 T N -1.116 113.355 114.554 -0.138 0.000 2.906 146 T HA 0.471 4.823 4.350 0.003 0.000 0.295 146 T C 0.756 175.343 174.700 -0.187 0.000 1.061 146 T CA -0.157 61.862 62.100 -0.135 0.000 1.000 146 T CB 1.161 69.980 68.868 -0.083 0.000 1.103 146 T HN 0.527 nan 8.240 nan 0.000 0.486 147 V N 1.747 121.567 119.914 -0.156 0.000 2.343 147 V HA -0.140 3.982 4.120 0.003 0.000 0.247 147 V C 2.767 178.770 176.094 -0.152 0.000 1.051 147 V CA 1.960 64.166 62.300 -0.157 0.000 1.036 147 V CB -0.847 30.905 31.823 -0.119 0.000 0.654 147 V HN 0.894 nan 8.190 nan 0.000 0.451 148 E N 0.461 120.587 120.200 -0.122 0.000 2.086 148 E HA -0.330 4.022 4.350 0.003 0.000 0.205 148 E C 2.175 178.695 176.600 -0.134 0.000 1.027 148 E CA 1.986 58.320 56.400 -0.111 0.000 0.830 148 E CB -0.619 29.031 29.700 -0.084 0.000 0.751 148 E HN 0.742 nan 8.360 nan 0.000 0.456 149 Q N 0.362 120.069 119.800 -0.154 0.000 2.135 149 Q HA -0.104 4.238 4.340 0.003 0.000 0.204 149 Q C 2.205 178.082 176.000 -0.205 0.000 0.981 149 Q CA 1.539 57.237 55.803 -0.175 0.000 0.856 149 Q CB -0.276 28.337 28.738 -0.208 0.000 0.902 149 Q HN 0.316 nan 8.270 nan 0.000 0.425 150 A N 1.597 124.278 122.820 -0.232 0.000 1.855 150 A HA -0.161 4.160 4.320 0.003 0.000 0.215 150 A C 2.059 179.516 177.584 -0.212 0.000 1.191 150 A CA 1.097 52.993 52.037 -0.235 0.000 0.613 150 A CB -0.413 18.446 19.000 -0.236 0.000 0.829 150 A HN 0.179 nan 8.150 nan 0.000 0.442 151 R N -0.555 119.828 120.500 -0.195 0.000 2.139 151 R HA -0.200 4.142 4.340 0.003 0.000 0.243 151 R C 2.171 178.353 176.300 -0.197 0.000 1.145 151 R CA 1.606 57.585 56.100 -0.202 0.000 0.976 151 R CB -0.313 29.893 30.300 -0.157 0.000 0.866 151 R HN 0.707 nan 8.270 nan 0.000 0.449 152 E N 1.382 121.487 120.200 -0.159 0.000 2.012 152 E HA -0.191 4.160 4.350 0.003 0.000 0.197 152 E C 1.848 178.366 176.600 -0.137 0.000 1.007 152 E CA 1.682 58.004 56.400 -0.130 0.000 0.816 152 E CB -0.085 29.549 29.700 -0.111 0.000 0.762 152 E HN 0.187 nan 8.360 nan 0.000 0.451 153 R N 0.079 120.493 120.500 -0.143 0.000 2.152 153 R HA -0.067 4.274 4.340 0.003 0.000 0.232 153 R C 2.581 178.787 176.300 -0.156 0.000 1.117 153 R CA 1.047 57.073 56.100 -0.123 0.000 0.981 153 R CB -0.435 29.795 30.300 -0.115 0.000 0.870 153 R HN 0.309 nan 8.270 nan 0.000 0.451 154 L N 0.629 121.696 121.223 -0.261 0.000 2.072 154 L HA -0.200 4.142 4.340 0.003 0.000 0.205 154 L C 2.533 179.046 176.870 -0.595 0.000 1.079 154 L CA 1.374 55.922 54.840 -0.487 0.000 0.752 154 L CB -0.159 41.529 42.059 -0.619 0.000 0.906 154 L HN 0.159 nan 8.230 nan 0.000 0.436 155 Q N 0.050 119.632 119.800 -0.363 0.000 2.124 155 Q HA -0.260 4.082 4.340 0.003 0.000 0.202 155 Q C 2.030 178.017 176.000 -0.021 0.000 0.977 155 Q CA 1.655 57.349 55.803 -0.181 0.000 0.850 155 Q CB -0.154 28.523 28.738 -0.102 0.000 0.901 155 Q HN 0.290 nan 8.270 nan 0.000 0.429 156 E N 0.675 120.858 120.200 -0.028 0.000 2.058 156 E HA -0.215 4.137 4.350 0.003 0.000 0.194 156 E C 1.652 178.341 176.600 0.147 0.000 0.997 156 E CA 1.538 57.967 56.400 0.049 0.000 0.801 156 E CB -0.015 29.693 29.700 0.013 0.000 0.746 156 E HN 0.416 nan 8.360 nan 0.000 0.450 157 K N -0.606 119.874 120.400 0.133 0.000 2.097 157 K HA -0.107 4.214 4.320 0.003 0.000 0.206 157 K C 2.187 179.098 176.600 0.518 0.000 1.049 157 K CA 1.093 57.548 56.287 0.280 0.000 0.933 157 K CB -0.234 32.411 32.500 0.241 0.000 0.717 157 K HN 0.095 nan 8.250 nan 0.000 0.442 158 F N 2.181 122.234 119.950 0.172 0.000 2.186 158 F HA -0.158 4.371 4.527 0.003 0.000 0.299 158 F C 1.928 177.784 175.800 0.094 0.000 1.090 158 F CA 0.991 59.070 58.000 0.133 0.000 1.307 158 F CB -0.685 38.355 39.000 0.066 0.000 1.019 158 F HN 0.048 nan 8.300 nan 0.000 0.489 159 D N -1.140 119.435 120.400 0.291 0.000 2.097 159 D HA -0.237 4.404 4.640 0.003 0.000 0.195 159 D C 2.105 178.485 176.300 0.135 0.000 0.989 159 D CA 1.076 55.170 54.000 0.156 0.000 0.827 159 D CB -0.800 40.071 40.800 0.119 0.000 0.966 159 D HN 0.400 nan 8.370 nan 0.000 0.456 160 W N 1.579 122.913 121.300 0.056 0.000 2.318 160 W HA -0.235 4.426 4.660 0.003 0.000 0.313 160 W C 2.135 178.658 176.519 0.006 0.000 1.221 160 W CA 1.142 58.504 57.345 0.029 0.000 1.266 160 W CB -0.513 28.972 29.460 0.041 0.000 1.150 160 W HN -0.036 nan 8.180 nan 0.000 0.496 161 L N 1.591 122.962 121.223 0.247 0.000 2.012 161 L HA -0.162 4.179 4.340 0.003 0.000 0.210 161 L C 2.530 179.250 176.870 -0.250 0.000 1.073 161 L CA 2.141 56.969 54.840 -0.019 0.000 0.748 161 L CB -1.123 41.038 42.059 0.170 0.000 0.891 161 L HN -0.003 nan 8.230 nan 0.000 0.431 162 R N -0.527 119.880 120.500 -0.155 0.000 2.081 162 R HA -0.067 4.275 4.340 0.003 0.000 0.235 162 R C 0.863 177.037 176.300 -0.211 0.000 1.131 162 R CA 1.239 57.237 56.100 -0.170 0.000 0.960 162 R CB -0.332 29.907 30.300 -0.101 0.000 0.856 162 R HN 0.340 nan 8.270 nan 0.000 0.436 163 R N 0.730 121.086 120.500 -0.241 0.000 4.390 163 R HA 0.047 4.388 4.340 0.003 0.000 0.229 163 R C 0.060 176.087 176.300 -0.455 0.000 1.674 163 R CA 0.086 56.027 56.100 -0.266 0.000 1.526 163 R CB 0.556 30.745 30.300 -0.184 0.000 1.418 163 R HN 0.160 nan 8.270 nan 0.000 0.790 164 E N -0.048 119.865 120.200 -0.478 0.000 1.872 164 E HA 0.107 4.459 4.350 0.003 0.000 0.230 164 E C -1.099 175.251 176.600 -0.417 0.000 1.070 164 E CA 0.517 56.557 56.400 -0.600 0.000 1.469 164 E CB -0.074 28.875 29.700 -1.252 0.000 4.011 164 E HN 0.266 nan 8.360 nan 0.000 0.938 165 A N 1.115 123.708 122.820 -0.379 0.000 2.324 165 A HA 0.722 5.044 4.320 0.003 0.000 0.330 165 A C 0.255 177.723 177.584 -0.192 0.000 1.165 165 A CA 0.004 51.879 52.037 -0.269 0.000 0.813 165 A CB 0.962 19.781 19.000 -0.302 0.000 1.197 165 A HN 0.383 nan 8.150 nan 0.000 0.484 166 S N 1.120 116.740 115.700 -0.134 0.000 2.600 166 S HA 0.446 4.918 4.470 0.003 0.000 0.265 166 S C 1.243 175.794 174.600 -0.082 0.000 1.325 166 S CA -0.027 58.115 58.200 -0.096 0.000 1.002 166 S CB 1.123 64.284 63.200 -0.064 0.000 0.921 166 S HN 1.648 nan 8.310 nan 0.000 0.554 167 A N 0.398 123.178 122.820 -0.066 0.000 2.015 167 A HA -0.080 4.241 4.320 0.003 0.000 0.219 167 A C 2.122 179.692 177.584 -0.023 0.000 1.163 167 A CA 1.363 53.367 52.037 -0.054 0.000 0.646 167 A CB -0.860 18.112 19.000 -0.046 0.000 0.806 167 A HN 0.947 nan 8.150 nan 0.000 0.448 168 E N 0.444 120.639 120.200 -0.010 0.000 2.106 168 E HA -0.196 4.156 4.350 0.003 0.000 0.192 168 E C 1.731 178.370 176.600 0.065 0.000 0.984 168 E CA 1.462 57.875 56.400 0.022 0.000 0.806 168 E CB -0.148 29.561 29.700 0.016 0.000 0.750 168 E HN 0.770 nan 8.360 nan 0.000 0.458 169 E N 0.361 120.596 120.200 0.060 0.000 2.072 169 E HA -0.086 4.265 4.350 0.003 0.000 0.190 169 E C 2.392 179.043 176.600 0.086 0.000 0.982 169 E CA 0.682 57.180 56.400 0.163 0.000 0.803 169 E CB -0.058 29.706 29.700 0.107 0.000 0.755 169 E HN 0.258 nan 8.360 nan 0.000 0.453 170 L N 0.683 121.895 121.223 -0.019 0.000 2.191 170 L HA -0.147 4.195 4.340 0.003 0.000 0.212 170 L C 2.421 179.302 176.870 0.018 0.000 1.103 170 L CA 0.712 55.528 54.840 -0.041 0.000 0.769 170 L CB -0.397 41.593 42.059 -0.115 0.000 0.908 170 L HN 0.138 nan 8.230 nan 0.000 0.438 171 A N -0.233 122.611 122.820 0.039 0.000 2.168 171 A HA 0.024 4.345 4.320 0.003 0.000 0.215 171 A C 2.064 179.707 177.584 0.098 0.000 1.152 171 A CA 1.389 53.461 52.037 0.058 0.000 0.716 171 A CB -0.500 18.532 19.000 0.053 0.000 0.794 171 A HN 0.443 nan 8.150 nan 0.000 0.465 172 G N -2.516 106.361 108.800 0.128 0.000 3.228 172 G HA2 0.310 4.272 3.960 0.003 0.000 0.245 172 G HA3 0.310 4.272 3.960 0.003 0.000 0.245 172 G C -0.074 174.842 174.900 0.027 0.000 1.051 172 G CA -0.225 44.980 45.100 0.174 0.000 0.809 172 G HN 0.252 nan 8.290 nan 0.000 0.531 173 F N 3.231 122.988 119.950 -0.321 0.000 2.509 173 F HA 0.435 4.963 4.527 0.003 0.000 0.350 173 F C 0.489 176.299 175.800 0.017 0.000 1.220 173 F CA -1.374 56.371 58.000 -0.426 0.000 1.151 173 F CB -0.007 38.753 39.000 -0.400 0.000 1.379 173 F HN -0.186 nan 8.300 nan 0.000 0.610 174 K N 6.074 126.484 120.400 0.016 0.000 2.316 174 K HA 0.323 4.645 4.320 0.003 0.000 0.289 174 K C -0.391 176.165 176.600 -0.073 0.000 1.070 174 K CA -0.404 55.895 56.287 0.019 0.000 0.928 174 K CB 1.002 33.538 32.500 0.060 0.000 1.039 174 K HN 0.507 nan 8.250 nan 0.000 0.480 175 M N 2.822 122.349 119.600 -0.121 0.000 2.464 175 M HA 0.526 5.008 4.480 0.003 0.000 0.308 175 M C -1.711 174.445 176.300 -0.239 0.000 1.127 175 M CA -0.368 54.789 55.300 -0.238 0.000 0.913 175 M CB 2.114 34.432 32.600 -0.471 0.000 1.689 175 M HN 0.646 nan 8.290 nan 0.000 0.445 176 A N 2.571 125.216 122.820 -0.292 0.000 2.469 176 A HA 0.715 5.037 4.320 0.003 0.000 0.299 176 A C -1.694 175.745 177.584 -0.242 0.000 1.098 176 A CA -0.688 51.131 52.037 -0.363 0.000 0.737 176 A CB 1.227 19.946 19.000 -0.468 0.000 1.312 176 A HN 0.790 nan 8.150 nan 0.000 0.414 177 D N -0.213 120.208 120.400 0.035 0.000 2.232 177 D HA 0.569 5.211 4.640 0.003 0.000 0.242 177 D C -0.829 175.681 176.300 0.350 0.000 1.093 177 D CA -0.066 54.084 54.000 0.249 0.000 0.845 177 D CB 0.382 41.449 40.800 0.446 0.000 1.124 177 D HN 0.162 nan 8.370 nan 0.000 0.467 178 F N 1.861 121.895 119.950 0.140 0.000 2.775 178 F HA 0.365 4.894 4.527 0.003 0.000 0.313 178 F C 1.636 177.467 175.800 0.052 0.000 1.121 178 F CA -0.794 57.243 58.000 0.062 0.000 1.206 178 F CB 0.771 39.773 39.000 0.003 0.000 1.052 178 F HN 0.544 nan 8.300 nan 0.000 0.524 179 G N 0.033 108.960 108.800 0.212 0.000 3.474 179 G HA2 0.109 4.070 3.960 0.003 0.000 0.269 179 G HA3 0.109 4.070 3.960 0.003 0.000 0.269 179 G C 1.123 175.918 174.900 -0.175 0.000 1.339 179 G CA 0.401 45.512 45.100 0.018 0.000 1.258 179 G HN 0.183 nan 8.290 nan 0.000 0.560 180 T N 1.129 115.692 114.554 0.015 0.000 2.732 180 T HA -0.138 4.214 4.350 0.003 0.000 0.261 180 T C 2.635 177.404 174.700 0.114 0.000 1.040 180 T CA 1.265 63.435 62.100 0.117 0.000 1.145 180 T CB -0.116 68.938 68.868 0.310 0.000 0.866 180 T HN 0.624 nan 8.240 nan 0.000 0.427 181 R N 1.455 122.031 120.500 0.127 0.000 2.117 181 R HA -0.077 4.265 4.340 0.003 0.000 0.243 181 R C 1.493 177.855 176.300 0.103 0.000 1.143 181 R CA 1.528 57.706 56.100 0.130 0.000 0.968 181 R CB -0.279 30.105 30.300 0.141 0.000 0.863 181 R HN 0.258 nan 8.270 nan 0.000 0.444 182 R N 1.172 121.713 120.500 0.069 0.000 2.629 182 R HA 0.181 4.522 4.340 0.003 0.000 0.386 182 R C -0.372 175.960 176.300 0.052 0.000 1.071 182 R CA -0.430 55.706 56.100 0.061 0.000 1.104 182 R CB 0.682 31.010 30.300 0.047 0.000 1.370 182 R HN 0.308 nan 8.270 nan 0.000 0.574 183 R N -0.436 120.087 120.500 0.039 0.000 2.811 183 R HA -0.062 4.279 4.340 0.003 0.000 0.265 183 R C 0.361 176.735 176.300 0.124 0.000 1.026 183 R CA 0.006 56.134 56.100 0.047 0.000 1.142 183 R CB 0.231 30.539 30.300 0.014 0.000 1.027 183 R HN 0.018 nan 8.270 nan 0.000 0.465 184 F N 1.225 121.187 119.950 0.020 0.000 2.113 184 F HA -0.103 4.426 4.527 0.003 0.000 0.297 184 F C 0.546 176.414 175.800 0.114 0.000 1.103 184 F CA 1.709 59.738 58.000 0.049 0.000 1.248 184 F CB 0.202 39.193 39.000 -0.016 0.000 0.999 184 F HN 0.809 nan 8.300 nan 0.000 0.475 185 S N -2.870 112.933 115.700 0.173 0.000 2.611 185 S HA 0.163 4.635 4.470 0.003 0.000 0.268 185 S C 0.088 174.811 174.600 0.206 0.000 1.156 185 S CA -0.287 58.008 58.200 0.159 0.000 0.817 185 S CB 0.262 63.553 63.200 0.152 0.000 1.122 185 S HN 0.277 nan 8.310 nan 0.000 0.466 186 Y N 1.814 122.211 120.300 0.162 0.000 2.145 186 Y HA -0.028 4.524 4.550 0.003 0.000 0.286 186 Y C 2.583 178.574 175.900 0.151 0.000 1.145 186 Y CA 2.296 60.501 58.100 0.175 0.000 1.148 186 Y CB -0.442 38.095 38.460 0.128 0.000 0.981 186 Y HN 0.845 nan 8.280 nan 0.000 0.507 187 R N -0.005 120.382 120.500 -0.189 0.000 2.096 187 R HA -0.156 4.186 4.340 0.003 0.000 0.240 187 R C 2.095 178.255 176.300 -0.234 0.000 1.139 187 R CA 2.131 58.065 56.100 -0.278 0.000 0.952 187 R CB -0.840 29.430 30.300 -0.050 0.000 0.854 187 R HN 0.348 nan 8.270 nan 0.000 0.436 188 V N 0.214 120.071 119.914 -0.095 0.000 2.287 188 V HA -0.305 3.817 4.120 0.003 0.000 0.248 188 V C 2.256 178.329 176.094 -0.035 0.000 1.053 188 V CA 2.347 64.612 62.300 -0.058 0.000 1.027 188 V CB -0.781 31.069 31.823 0.044 0.000 0.646 188 V HN 0.560 nan 8.190 nan 0.000 0.447 189 H N -0.240 118.754 119.070 -0.126 0.000 2.319 189 H HA -0.259 4.299 4.556 0.003 0.000 0.297 189 H C 2.511 177.736 175.328 -0.172 0.000 1.097 189 H CA 1.972 57.963 56.048 -0.095 0.000 1.285 189 H CB 0.181 29.936 29.762 -0.012 0.000 1.368 189 H HN 0.553 nan 8.280 nan 0.000 0.495 190 E N 0.181 120.180 120.200 -0.335 0.000 2.085 190 E HA -0.193 4.159 4.350 0.003 0.000 0.194 190 E C 2.318 178.796 176.600 -0.203 0.000 0.994 190 E CA 0.902 57.083 56.400 -0.365 0.000 0.801 190 E CB -0.154 29.217 29.700 -0.548 0.000 0.743 190 E HN 0.574 nan 8.360 nan 0.000 0.453 191 A N 0.569 123.280 122.820 -0.183 0.000 1.877 191 A HA -0.132 4.190 4.320 0.003 0.000 0.216 191 A C 2.430 179.921 177.584 -0.155 0.000 1.186 191 A CA 1.485 53.433 52.037 -0.149 0.000 0.620 191 A CB -0.746 18.168 19.000 -0.144 0.000 0.822 191 A HN 0.223 nan 8.150 nan 0.000 0.443 192 V N -0.289 119.539 119.914 -0.145 0.000 2.255 192 V HA -0.255 3.866 4.120 0.003 0.000 0.247 192 V C 2.569 178.525 176.094 -0.231 0.000 1.051 192 V CA 2.141 64.321 62.300 -0.201 0.000 1.018 192 V CB -0.869 30.868 31.823 -0.142 0.000 0.641 192 V HN 0.369 nan 8.190 nan 0.000 0.445 193 V N -0.382 119.456 119.914 -0.126 0.000 2.407 193 V HA -0.237 3.884 4.120 0.003 0.000 0.248 193 V C 2.653 178.633 176.094 -0.190 0.000 1.055 193 V CA 2.253 64.471 62.300 -0.137 0.000 1.049 193 V CB -0.567 31.267 31.823 0.019 0.000 0.662 193 V HN 0.626 nan 8.190 nan 0.000 0.455 194 S N 0.452 116.069 115.700 -0.139 0.000 2.368 194 S HA -0.101 4.371 4.470 0.003 0.000 0.224 194 S C 2.112 176.639 174.600 -0.122 0.000 1.029 194 S CA 1.631 59.767 58.200 -0.106 0.000 0.988 194 S CB -0.530 62.618 63.200 -0.087 0.000 0.838 194 S HN 0.612 nan 8.310 nan 0.000 0.462 195 G N 1.590 110.304 108.800 -0.144 0.000 2.440 195 G HA2 -0.123 3.838 3.960 0.003 0.000 0.218 195 G HA3 -0.123 3.838 3.960 0.003 0.000 0.218 195 G C 1.441 176.334 174.900 -0.011 0.000 1.154 195 G CA 0.941 45.991 45.100 -0.084 0.000 0.767 195 G HN 0.510 nan 8.290 nan 0.000 0.552 196 L N 0.156 121.220 121.223 -0.264 0.000 1.994 196 L HA -0.072 4.270 4.340 0.003 0.000 0.208 196 L C 2.847 179.365 176.870 -0.586 0.000 1.071 196 L CA 1.750 56.236 54.840 -0.591 0.000 0.745 196 L CB -0.336 40.786 42.059 -1.561 0.000 0.892 196 L HN 0.214 nan 8.230 nan 0.000 0.431 197 K N -0.283 119.815 120.400 -0.504 0.000 2.103 197 K HA -0.214 4.108 4.320 0.003 0.000 0.207 197 K C 1.916 178.528 176.600 0.020 0.000 1.048 197 K CA 1.525 57.789 56.287 -0.038 0.000 0.930 197 K CB 0.131 32.678 32.500 0.077 0.000 0.716 197 K HN 0.288 nan 8.250 nan 0.000 0.444 198 E N 0.036 120.229 120.200 -0.012 0.000 2.102 198 E HA -0.080 4.272 4.350 0.003 0.000 0.190 198 E C 0.508 177.129 176.600 0.035 0.000 0.971 198 E CA 0.985 57.398 56.400 0.021 0.000 0.821 198 E CB 0.096 29.804 29.700 0.013 0.000 0.777 198 E HN 0.303 nan 8.360 nan 0.000 0.460 199 D N -0.655 119.788 120.400 0.072 0.000 2.623 199 D HA 0.052 4.694 4.640 0.003 0.000 0.252 199 D C -1.078 175.120 176.300 -0.170 0.000 1.294 199 D CA -0.351 53.692 54.000 0.072 0.000 0.824 199 D CB -0.057 40.871 40.800 0.213 0.000 1.070 199 D HN -0.151 nan 8.370 nan 0.000 0.487 200 F N 0.873 120.555 119.950 -0.446 0.000 2.472 200 F HA 0.337 4.866 4.527 0.003 0.000 0.364 200 F C -1.594 173.948 175.800 -0.431 0.000 1.090 200 F CA -2.258 55.265 58.000 -0.795 0.000 1.188 200 F CB 1.290 39.998 39.000 -0.486 0.000 1.105 200 F HN -0.059 nan 8.300 nan 0.000 0.536 201 P HA -0.062 nan 4.420 nan 0.000 0.216 201 P C 0.721 177.629 177.300 -0.653 0.000 1.150 201 P CA 1.391 64.081 63.100 -0.684 0.000 0.843 201 P CB 0.045 31.406 31.700 -0.565 0.000 0.787 202 G N -1.431 106.645 108.800 -1.206 0.000 2.630 202 G HA2 0.239 4.200 3.960 0.003 0.000 0.223 202 G HA3 0.239 4.200 3.960 0.003 0.000 0.223 202 G C -0.816 174.107 174.900 0.038 0.000 1.434 202 G CA -0.321 44.517 45.100 -0.436 0.000 1.057 202 G HN 0.084 nan 8.290 nan 0.000 0.570 203 C N 0.096 119.589 119.300 0.321 0.000 2.203 203 C HA 0.405 4.866 4.460 0.003 0.000 0.325 203 C C -0.358 174.859 174.990 0.377 0.000 1.156 203 C CA -0.816 58.382 59.018 0.301 0.000 1.597 203 C CB -1.281 26.554 27.740 0.157 0.000 2.148 203 C HN 0.412 nan 8.230 nan 0.000 0.472 204 F N 4.502 124.582 119.950 0.216 0.000 2.471 204 F HA 0.343 4.871 4.527 0.003 0.000 0.365 204 F C 1.150 176.941 175.800 -0.015 0.000 1.095 204 F CA -0.413 57.569 58.000 -0.030 0.000 1.174 204 F CB 0.959 39.928 39.000 -0.051 0.000 1.105 204 F HN 0.512 nan 8.300 nan 0.000 0.535 205 V N 3.498 123.148 119.914 -0.439 0.000 3.506 205 V HA 0.658 4.780 4.120 0.003 0.000 0.263 205 V C 0.857 176.655 176.094 -0.494 0.000 1.203 205 V CA 0.805 62.898 62.300 -0.345 0.000 1.133 205 V CB -0.681 31.033 31.823 -0.181 0.000 0.802 205 V HN 1.106 nan 8.190 nan 0.000 0.459 206 G N -0.870 107.341 108.800 -0.980 0.000 2.352 206 G HA2 0.390 4.351 3.960 0.003 0.000 0.283 206 G HA3 0.390 4.351 3.960 0.003 0.000 0.283 206 G C -0.872 173.725 174.900 -0.506 0.000 1.308 206 G CA 0.092 44.794 45.100 -0.664 0.000 0.892 206 G HN 0.564 nan 8.290 nan 0.000 0.504 207 T N -1.704 112.781 114.554 -0.114 0.000 2.903 207 T HA 0.614 4.966 4.350 0.003 0.000 0.299 207 T C 1.432 176.237 174.700 0.174 0.000 1.093 207 T CA 0.922 63.090 62.100 0.114 0.000 1.002 207 T CB 1.479 70.460 68.868 0.188 0.000 1.127 207 T HN 1.768 nan 8.240 nan 0.000 0.488 208 S N 2.517 118.390 115.700 0.288 0.000 2.501 208 S HA 0.105 4.577 4.470 0.003 0.000 0.220 208 S C 0.794 175.537 174.600 0.238 0.000 0.997 208 S CA -0.133 58.199 58.200 0.220 0.000 0.919 208 S CB -0.267 62.990 63.200 0.096 0.000 0.778 208 S HN 0.682 nan 8.310 nan 0.000 0.523 209 N N 2.017 120.871 118.700 0.257 0.000 2.405 209 N HA 0.112 4.853 4.740 0.003 0.000 0.260 209 N C 1.042 176.666 175.510 0.191 0.000 1.152 209 N CA 0.054 53.256 53.050 0.253 0.000 0.948 209 N CB 1.408 40.042 38.487 0.245 0.000 1.111 209 N HN 0.073 nan 8.380 nan 0.000 0.485 210 V N 3.897 123.957 119.914 0.243 0.000 2.343 210 V HA -0.228 3.893 4.120 0.003 0.000 0.247 210 V C 2.282 178.456 176.094 0.133 0.000 1.051 210 V CA 1.623 64.062 62.300 0.233 0.000 1.036 210 V CB -1.033 31.004 31.823 0.357 0.000 0.654 210 V HN 0.800 nan 8.190 nan 0.000 0.451 211 H N 0.109 119.213 119.070 0.057 0.000 2.319 211 H HA -0.151 4.407 4.556 0.003 0.000 0.299 211 H C 2.226 177.517 175.328 -0.061 0.000 1.092 211 H CA 2.021 58.052 56.048 -0.028 0.000 1.302 211 H CB 0.019 29.789 29.762 0.013 0.000 1.373 211 H HN 0.358 nan 8.280 nan 0.000 0.497 212 L N 0.333 121.432 121.223 -0.206 0.000 2.201 212 L HA -0.083 4.258 4.340 0.003 0.000 0.212 212 L C 3.098 179.863 176.870 -0.175 0.000 1.105 212 L CA 0.700 55.386 54.840 -0.258 0.000 0.775 212 L CB -0.454 41.513 42.059 -0.154 0.000 0.913 212 L HN 0.323 nan 8.230 nan 0.000 0.440 213 A N 0.270 123.030 122.820 -0.101 0.000 1.930 213 A HA -0.225 4.096 4.320 0.003 0.000 0.217 213 A C 2.437 179.922 177.584 -0.165 0.000 1.175 213 A CA 1.674 53.680 52.037 -0.052 0.000 0.627 213 A CB -0.440 18.584 19.000 0.039 0.000 0.815 213 A HN 0.351 nan 8.150 nan 0.000 0.443 214 R N -0.390 119.827 120.500 -0.472 0.000 2.057 214 R HA -0.124 4.218 4.340 0.003 0.000 0.229 214 R C 2.238 178.282 176.300 -0.427 0.000 1.136 214 R CA 1.757 57.340 56.100 -0.862 0.000 0.952 214 R CB -0.255 29.197 30.300 -1.414 0.000 0.848 214 R HN 0.312 nan 8.270 nan 0.000 0.430 215 K N 0.801 120.961 120.400 -0.400 0.000 2.044 215 K HA -0.119 4.203 4.320 0.003 0.000 0.210 215 K C 1.624 178.122 176.600 -0.170 0.000 1.049 215 K CA 1.801 57.913 56.287 -0.291 0.000 0.927 215 K CB -0.266 31.976 32.500 -0.431 0.000 0.713 215 K HN 0.316 nan 8.250 nan 0.000 0.443 216 L N -0.006 121.130 121.223 -0.146 0.000 2.607 216 L HA 0.146 4.488 4.340 0.003 0.000 0.228 216 L C -0.099 176.755 176.870 -0.026 0.000 1.123 216 L CA 0.198 54.999 54.840 -0.064 0.000 0.890 216 L CB -0.281 41.759 42.059 -0.032 0.000 1.103 216 L HN 0.324 nan 8.230 nan 0.000 0.468 217 D N 1.235 121.608 120.400 -0.044 0.000 2.760 217 D HA -0.185 4.456 4.640 0.003 0.000 0.244 217 D C -0.712 175.605 176.300 0.029 0.000 1.123 217 D CA 0.649 54.652 54.000 0.005 0.000 0.719 217 D CB -0.954 39.855 40.800 0.015 0.000 1.045 217 D HN 0.176 nan 8.370 nan 0.000 0.426 218 L N -0.132 121.106 121.223 0.024 0.000 2.319 218 L HA 0.453 4.794 4.340 0.003 0.000 0.267 218 L C 0.850 177.721 176.870 0.002 0.000 1.011 218 L CA -1.255 53.593 54.840 0.013 0.000 0.818 218 L CB 1.525 43.596 42.059 0.020 0.000 1.316 218 L HN -0.034 nan 8.230 nan 0.000 0.432 219 K N 3.423 123.797 120.400 -0.042 0.000 2.379 219 K HA 0.216 4.538 4.320 0.003 0.000 0.284 219 K C -2.314 174.232 176.600 -0.090 0.000 1.044 219 K CA -1.343 54.910 56.287 -0.055 0.000 0.974 219 K CB 0.780 33.247 32.500 -0.056 0.000 0.962 219 K HN 0.211 nan 8.250 nan 0.000 0.474 220 P HA 0.105 nan 4.420 nan 0.000 0.276 220 P C -0.910 176.276 177.300 -0.190 0.000 1.235 220 P CA -0.023 62.900 63.100 -0.295 0.000 0.772 220 P CB 0.781 32.016 31.700 -0.776 0.000 0.871 221 L N 2.376 123.622 121.223 0.038 0.000 2.333 221 L HA 0.918 5.259 4.340 0.003 0.000 0.269 221 L C 0.619 177.628 176.870 0.233 0.000 1.010 221 L CA -0.665 54.278 54.840 0.171 0.000 0.818 221 L CB 2.247 44.428 42.059 0.203 0.000 1.306 221 L HN 0.585 nan 8.230 nan 0.000 0.430 222 G N -0.215 108.692 108.800 0.179 0.000 2.050 222 G HA2 0.313 4.274 3.960 0.003 0.000 0.274 222 G HA3 0.313 4.274 3.960 0.003 0.000 0.274 222 G C -0.460 174.481 174.900 0.069 0.000 1.733 222 G CA 0.003 45.120 45.100 0.028 0.000 0.905 222 G HN 0.712 nan 8.290 nan 0.000 0.728 223 T N 0.077 114.617 114.554 -0.024 0.000 4.776 223 T HA 0.689 5.041 4.350 0.003 0.000 0.241 223 T C 1.177 175.839 174.700 -0.063 0.000 0.809 223 T CA 0.904 62.995 62.100 -0.016 0.000 1.951 223 T CB 0.025 68.846 68.868 -0.079 0.000 1.929 223 T HN 1.350 nan 8.240 nan 0.000 0.316 224 M N 0.109 119.569 119.600 -0.234 0.000 2.644 224 M HA 0.861 5.343 4.480 0.003 0.000 0.304 224 M C -0.956 175.210 176.300 -0.222 0.000 1.215 224 M CA -1.476 53.509 55.300 -0.524 0.000 0.871 224 M CB 2.150 34.134 32.600 -1.028 0.000 1.740 224 M HN 0.656 nan 8.290 nan 0.000 0.464 225 A N -0.084 122.577 122.820 -0.265 0.000 2.322 225 A HA 0.577 4.899 4.320 0.003 0.000 0.327 225 A C 0.001 177.559 177.584 -0.043 0.000 1.134 225 A CA -0.645 51.319 52.037 -0.122 0.000 0.831 225 A CB 0.269 19.094 19.000 -0.292 0.000 1.288 225 A HN 1.056 nan 8.150 nan 0.000 0.472 226 H N -0.201 118.875 119.070 0.009 0.000 2.387 226 H HA -0.169 4.389 4.556 0.003 0.000 0.299 226 H C 1.841 177.188 175.328 0.031 0.000 1.099 226 H CA 2.170 58.214 56.048 -0.007 0.000 1.315 226 H CB 0.155 29.899 29.762 -0.030 0.000 1.380 226 H HN 0.906 nan 8.280 nan 0.000 0.513 227 E N 0.384 120.706 120.200 0.203 0.000 2.108 227 E HA -0.294 4.057 4.350 0.003 0.000 0.203 227 E C 2.035 178.784 176.600 0.248 0.000 1.022 227 E CA 1.587 58.087 56.400 0.166 0.000 0.823 227 E CB -0.403 29.512 29.700 0.360 0.000 0.744 227 E HN 0.699 nan 8.360 nan 0.000 0.456 228 W N 1.044 122.458 121.300 0.191 0.000 2.335 228 W HA -0.229 4.433 4.660 0.003 0.000 0.311 228 W C 1.917 178.605 176.519 0.282 0.000 1.213 228 W CA 1.328 58.865 57.345 0.320 0.000 1.274 228 W CB -0.275 29.277 29.460 0.153 0.000 1.148 228 W HN 0.166 nan 8.180 nan 0.000 0.498 229 L N 0.201 121.530 121.223 0.176 0.000 2.056 229 L HA -0.259 4.082 4.340 0.003 0.000 0.207 229 L C 2.741 179.610 176.870 -0.003 0.000 1.078 229 L CA 1.394 56.255 54.840 0.035 0.000 0.749 229 L CB -0.853 41.213 42.059 0.011 0.000 0.901 229 L HN -0.061 nan 8.230 nan 0.000 0.433 230 M N -0.512 119.072 119.600 -0.025 0.000 2.117 230 M HA -0.182 4.300 4.480 0.003 0.000 0.262 230 M C 2.564 178.744 176.300 -0.200 0.000 1.065 230 M CA 1.874 57.119 55.300 -0.091 0.000 1.114 230 M CB -0.536 31.985 32.600 -0.132 0.000 1.361 230 M HN 0.316 nan 8.290 nan 0.000 0.408 231 A N -0.426 122.184 122.820 -0.351 0.000 1.908 231 A HA -0.209 4.112 4.320 0.003 0.000 0.218 231 A C 1.814 179.082 177.584 -0.527 0.000 1.181 231 A CA 1.559 53.226 52.037 -0.617 0.000 0.627 231 A CB -1.298 17.031 19.000 -1.119 0.000 0.818 231 A HN 0.529 nan 8.150 nan 0.000 0.445 232 H N -0.396 118.426 119.070 -0.414 0.000 2.541 232 H HA -0.094 4.464 4.556 0.003 0.000 0.289 232 H C 1.722 176.963 175.328 -0.145 0.000 1.054 232 H CA 1.470 57.332 56.048 -0.311 0.000 1.250 232 H CB 0.006 29.609 29.762 -0.266 0.000 1.369 232 H HN 0.706 nan 8.280 nan 0.000 0.578 233 Q N -0.168 119.619 119.800 -0.020 0.000 2.436 233 Q HA -0.079 4.263 4.340 0.003 0.000 0.209 233 Q C 1.311 177.330 176.000 0.032 0.000 0.965 233 Q CA 0.725 56.578 55.803 0.084 0.000 0.910 233 Q CB 0.418 29.268 28.738 0.186 0.000 0.980 233 Q HN 0.387 nan 8.270 nan 0.000 0.491 234 Q N -1.230 118.509 119.800 -0.102 0.000 2.143 234 Q HA 0.162 4.504 4.340 0.003 0.000 0.242 234 Q C 1.521 177.443 176.000 -0.131 0.000 0.790 234 Q CA 0.079 55.819 55.803 -0.105 0.000 0.954 234 Q CB 0.752 29.411 28.738 -0.132 0.000 1.155 234 Q HN 0.342 nan 8.270 nan 0.000 0.474 235 L N -0.570 120.517 121.223 -0.226 0.000 2.362 235 L HA -0.007 4.334 4.340 0.003 0.000 0.219 235 L C 1.427 178.259 176.870 -0.064 0.000 1.134 235 L CA 1.478 56.173 54.840 -0.242 0.000 0.807 235 L CB 0.071 41.759 42.059 -0.618 0.000 0.927 235 L HN 0.398 nan 8.230 nan 0.000 0.447 236 G N -1.510 107.280 108.800 -0.018 0.000 4.018 236 G HA2 -0.043 3.919 3.960 0.003 0.000 0.195 236 G HA3 -0.043 3.919 3.960 0.003 0.000 0.195 236 G C -1.980 172.953 174.900 0.056 0.000 1.019 236 G CA -0.214 44.911 45.100 0.041 0.000 0.871 236 G HN 0.189 nan 8.290 nan 0.000 0.339 237 P HA 0.510 nan 4.420 nan 0.000 0.278 237 P C -0.264 177.076 177.300 0.066 0.000 1.266 237 P CA -0.533 62.615 63.100 0.079 0.000 0.807 237 P CB 0.969 32.736 31.700 0.110 0.000 1.094 238 R N 0.027 120.558 120.500 0.052 0.000 2.758 238 R HA -0.028 4.314 4.340 0.003 0.000 0.263 238 R C 1.438 177.769 176.300 0.052 0.000 1.010 238 R CA -0.562 55.564 56.100 0.044 0.000 1.114 238 R CB -0.049 30.258 30.300 0.013 0.000 0.985 238 R HN 0.371 nan 8.270 nan 0.000 0.439 239 L N 3.231 124.495 121.223 0.068 0.000 2.013 239 L HA -0.201 4.141 4.340 0.003 0.000 0.212 239 L C 2.077 178.919 176.870 -0.046 0.000 1.073 239 L CA 1.686 56.576 54.840 0.082 0.000 0.753 239 L CB -0.482 41.636 42.059 0.098 0.000 0.890 239 L HN 0.715 nan 8.230 nan 0.000 0.432 240 I N -0.981 119.414 120.570 -0.291 0.000 2.567 240 I HA -0.264 3.908 4.170 0.003 0.000 0.257 240 I C 1.072 177.052 176.117 -0.229 0.000 1.184 240 I CA 1.332 62.259 61.300 -0.623 0.000 1.451 240 I CB -0.135 37.556 38.000 -0.515 0.000 1.089 240 I HN 0.345 nan 8.210 nan 0.000 0.441 241 D N -0.680 119.700 120.400 -0.032 0.000 2.379 241 D HA -0.003 4.638 4.640 0.003 0.000 0.208 241 D C 2.260 178.639 176.300 0.132 0.000 1.065 241 D CA 0.910 54.947 54.000 0.063 0.000 0.848 241 D CB 0.279 41.112 40.800 0.054 0.000 0.949 241 D HN 0.394 nan 8.370 nan 0.000 0.509 242 S N 0.787 116.587 115.700 0.166 0.000 2.374 242 S HA -0.324 4.147 4.470 0.003 0.000 0.227 242 S C 1.987 176.659 174.600 0.121 0.000 1.037 242 S CA 1.370 59.672 58.200 0.170 0.000 1.024 242 S CB -0.383 62.934 63.200 0.195 0.000 0.861 242 S HN 0.242 nan 8.310 nan 0.000 0.456 243 Q N 1.018 120.916 119.800 0.164 0.000 2.079 243 Q HA -0.058 4.283 4.340 0.003 0.000 0.200 243 Q C 2.187 178.180 176.000 -0.011 0.000 0.974 243 Q CA 1.742 57.579 55.803 0.057 0.000 0.840 243 Q CB -0.303 28.472 28.738 0.060 0.000 0.898 243 Q HN 0.659 nan 8.270 nan 0.000 0.430 244 S N 0.278 116.007 115.700 0.049 0.000 2.402 244 S HA -0.086 4.386 4.470 0.003 0.000 0.229 244 S C 1.920 176.620 174.600 0.167 0.000 1.021 244 S CA 0.806 59.050 58.200 0.073 0.000 0.974 244 S CB -0.255 63.101 63.200 0.259 0.000 0.800 244 S HN 0.560 nan 8.310 nan 0.000 0.484 245 A N 1.642 124.535 122.820 0.122 0.000 1.930 245 A HA 0.175 4.497 4.320 0.003 0.000 0.217 245 A C 2.347 179.897 177.584 -0.055 0.000 1.175 245 A CA 1.535 53.650 52.037 0.129 0.000 0.627 245 A CB -0.998 18.101 19.000 0.164 0.000 0.815 245 A HN 0.500 nan 8.150 nan 0.000 0.443 246 A N -0.122 122.463 122.820 -0.392 0.000 1.902 246 A HA -0.036 4.285 4.320 0.003 0.000 0.217 246 A C 2.155 179.855 177.584 0.193 0.000 1.181 246 A CA 1.489 53.072 52.037 -0.756 0.000 0.623 246 A CB -0.580 18.052 19.000 -0.615 0.000 0.818 246 A HN 0.472 nan 8.150 nan 0.000 0.443 247 L N -0.833 120.490 121.223 0.166 0.000 2.093 247 L HA -0.172 4.170 4.340 0.003 0.000 0.208 247 L C 2.381 179.626 176.870 0.625 0.000 1.085 247 L CA 1.739 56.783 54.840 0.340 0.000 0.755 247 L CB -0.630 41.276 42.059 -0.256 0.000 0.904 247 L HN 0.463 nan 8.230 nan 0.000 0.435 248 D N -0.599 120.152 120.400 0.585 0.000 2.117 248 D HA -0.239 4.403 4.640 0.003 0.000 0.197 248 D C 2.316 178.922 176.300 0.510 0.000 0.987 248 D CA 1.307 55.700 54.000 0.655 0.000 0.829 248 D CB -0.051 41.057 40.800 0.513 0.000 0.961 248 D HN 0.320 nan 8.370 nan 0.000 0.460 249 C N -0.041 119.568 119.300 0.515 0.000 2.440 249 C HA -0.054 4.407 4.460 0.003 0.000 0.278 249 C C 2.401 177.738 174.990 0.577 0.000 1.295 249 C CA 0.423 59.776 59.018 0.558 0.000 1.738 249 C CB -1.825 26.385 27.740 0.783 0.000 1.987 249 C HN 0.588 nan 8.230 nan 0.000 0.492 250 W N 0.339 121.943 121.300 0.507 0.000 2.355 250 W HA -0.093 4.569 4.660 0.002 0.000 0.309 250 W C 2.419 179.048 176.519 0.184 0.000 1.206 250 W CA 1.813 59.325 57.345 0.279 0.000 1.284 250 W CB -0.752 28.877 29.460 0.282 0.000 1.145 250 W HN 0.210 nan 8.180 nan 0.000 0.502 251 V N 1.664 121.793 119.914 0.357 0.000 2.515 251 V HA -0.252 3.869 4.120 0.003 0.000 0.250 251 V C 2.643 178.759 176.094 0.036 0.000 1.058 251 V CA 2.383 64.748 62.300 0.108 0.000 1.064 251 V CB -0.622 31.289 31.823 0.148 0.000 0.675 251 V HN 0.191 nan 8.190 nan 0.000 0.461 252 R N -0.290 120.276 120.500 0.109 0.000 2.115 252 R HA -0.181 4.161 4.340 0.003 0.000 0.226 252 R C 2.180 178.425 176.300 -0.093 0.000 1.100 252 R CA 1.887 58.013 56.100 0.044 0.000 0.980 252 R CB -0.160 30.206 30.300 0.110 0.000 0.875 252 R HN 0.641 nan 8.270 nan 0.000 0.445 253 E N -0.346 119.736 120.200 -0.197 0.000 2.051 253 E HA -0.149 4.203 4.350 0.003 0.000 0.189 253 E C 0.656 176.830 176.600 -0.711 0.000 0.979 253 E CA 1.358 57.463 56.400 -0.492 0.000 0.803 253 E CB -0.111 29.157 29.700 -0.721 0.000 0.761 253 E HN 0.445 nan 8.360 nan 0.000 0.451 254 Y N 0.682 120.725 120.300 -0.430 0.000 2.485 254 Y HA 0.324 4.875 4.550 0.003 0.000 0.260 254 Y C -0.049 175.690 175.900 -0.268 0.000 1.173 254 Y CA -0.098 57.754 58.100 -0.413 0.000 1.252 254 Y CB 0.449 38.512 38.460 -0.661 0.000 1.123 254 Y HN -0.110 nan 8.280 nan 0.000 0.524 255 R N 0.472 120.906 120.500 -0.110 0.000 3.266 255 R HA -0.254 4.088 4.340 0.003 0.000 0.245 255 R C 1.256 177.503 176.300 -0.089 0.000 0.941 255 R CA 0.965 57.016 56.100 -0.082 0.000 0.638 255 R CB -2.332 27.930 30.300 -0.064 0.000 1.019 255 R HN 0.764 nan 8.270 nan 0.000 0.462 256 G N -1.749 106.976 108.800 -0.126 0.000 2.238 256 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 256 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 256 G C 0.251 175.072 174.900 -0.133 0.000 0.996 256 G CA 0.056 45.071 45.100 -0.142 0.000 0.632 256 G HN 0.255 nan 8.290 nan 0.000 0.503 257 L N 1.143 122.283 121.223 -0.138 0.000 2.439 257 L HA 0.614 4.956 4.340 0.003 0.000 0.259 257 L C 1.621 178.347 176.870 -0.241 0.000 1.129 257 L CA -0.705 54.009 54.840 -0.211 0.000 0.803 257 L CB 0.752 42.625 42.059 -0.311 0.000 1.161 257 L HN 0.256 nan 8.230 nan 0.000 0.462 258 L N 1.231 122.294 121.223 -0.266 0.000 3.739 258 L HA -0.213 4.128 4.340 0.003 0.000 0.442 258 L C 0.792 177.762 176.870 0.167 0.000 1.241 258 L CA 0.354 55.127 54.840 -0.112 0.000 0.819 258 L CB -1.805 40.078 42.059 -0.293 0.000 1.679 258 L HN 0.943 nan 8.230 nan 0.000 0.889 259 G N 0.923 109.779 108.800 0.094 0.000 3.709 259 G HA2 0.459 4.421 3.960 0.003 0.000 0.272 259 G HA3 0.459 4.421 3.960 0.003 0.000 0.272 259 G C 0.337 175.503 174.900 0.444 0.000 1.259 259 G CA -0.208 44.999 45.100 0.178 0.000 1.512 259 G HN 0.270 nan 8.290 nan 0.000 0.625 260 I N 1.508 122.291 120.570 0.354 0.000 2.382 260 I HA 0.485 4.657 4.170 0.003 0.000 0.286 260 I C 0.227 176.403 176.117 0.099 0.000 1.002 260 I CA -1.265 60.174 61.300 0.233 0.000 1.135 260 I CB 1.132 39.188 38.000 0.094 0.000 1.288 260 I HN 0.155 nan 8.210 nan 0.000 0.448 261 A N 7.379 130.167 122.820 -0.054 0.000 2.312 261 A HA 0.769 5.090 4.320 0.003 0.000 0.328 261 A C -0.399 176.908 177.584 -0.462 0.000 1.158 261 A CA -0.563 51.254 52.037 -0.366 0.000 0.821 261 A CB 0.969 19.526 19.000 -0.739 0.000 1.170 261 A HN 0.690 nan 8.150 nan 0.000 0.490 262 L N 1.378 122.291 121.223 -0.517 0.000 2.371 262 L HA 0.332 4.673 4.340 0.003 0.000 0.272 262 L C 1.644 177.977 176.870 -0.895 0.000 1.124 262 L CA 0.225 54.713 54.840 -0.586 0.000 0.816 262 L CB 1.631 43.327 42.059 -0.605 0.000 1.129 262 L HN 1.002 nan 8.230 nan 0.000 0.448 263 T N -3.965 110.078 114.554 -0.851 0.000 3.023 263 T HA 0.028 4.380 4.350 0.003 0.000 0.253 263 T C 0.633 175.037 174.700 -0.493 0.000 1.038 263 T CA 0.116 61.507 62.100 -1.181 0.000 0.962 263 T CB -0.018 68.384 68.868 -0.777 0.000 1.018 263 T HN 0.665 nan 8.240 nan 0.000 0.521 264 D N 0.027 120.238 120.400 -0.315 0.000 2.424 264 D HA 0.145 4.787 4.640 0.003 0.000 0.220 264 D C 1.614 177.876 176.300 -0.064 0.000 1.150 264 D CA -0.503 53.412 54.000 -0.142 0.000 0.831 264 D CB -0.791 39.945 40.800 -0.108 0.000 0.981 264 D HN 0.353 nan 8.370 nan 0.000 0.500 265 C N 0.063 119.318 119.300 -0.075 0.000 2.411 265 C HA -0.078 4.384 4.460 0.003 0.000 0.279 265 C C 1.728 176.652 174.990 -0.109 0.000 1.288 265 C CA 0.562 59.581 59.018 0.003 0.000 1.764 265 C CB -0.738 26.978 27.740 -0.040 0.000 1.974 265 C HN 0.401 nan 8.230 nan 0.000 0.498 266 I N -0.282 120.167 120.570 -0.201 0.000 5.140 266 I HA 0.269 4.440 4.170 0.003 0.000 0.235 266 I C 0.995 177.005 176.117 -0.179 0.000 0.959 266 I CA 1.528 62.649 61.300 -0.298 0.000 1.873 266 I CB -1.125 36.487 38.000 -0.647 0.000 1.501 266 I HN 0.362 nan 8.210 nan 0.000 0.467 267 T N -2.804 111.657 114.554 -0.154 0.000 2.923 267 T HA 0.334 4.686 4.350 0.003 0.000 0.311 267 T C 0.434 175.120 174.700 -0.023 0.000 1.183 267 T CA -0.389 61.671 62.100 -0.067 0.000 1.020 267 T CB 1.907 70.748 68.868 -0.045 0.000 1.165 267 T HN 0.147 nan 8.240 nan 0.000 0.482 268 T N 1.358 115.925 114.554 0.023 0.000 2.759 268 T HA -0.118 4.234 4.350 0.003 0.000 0.269 268 T C 1.407 176.129 174.700 0.036 0.000 1.042 268 T CA 1.775 63.907 62.100 0.054 0.000 1.140 268 T CB -0.496 68.466 68.868 0.156 0.000 0.864 268 T HN 0.705 nan 8.240 nan 0.000 0.455 269 D N 1.401 121.811 120.400 0.017 0.000 2.104 269 D HA -0.064 4.577 4.640 0.003 0.000 0.194 269 D C 2.410 178.712 176.300 0.002 0.000 0.994 269 D CA 1.408 55.407 54.000 -0.001 0.000 0.830 269 D CB -0.511 40.292 40.800 0.005 0.000 0.959 269 D HN 0.424 nan 8.370 nan 0.000 0.452 270 A N 0.424 123.253 122.820 0.015 0.000 1.902 270 A HA -0.171 4.151 4.320 0.003 0.000 0.217 270 A C 2.134 179.739 177.584 0.034 0.000 1.181 270 A CA 1.084 53.147 52.037 0.043 0.000 0.623 270 A CB -1.000 18.003 19.000 0.005 0.000 0.818 270 A HN 0.255 nan 8.150 nan 0.000 0.443 271 F N 0.192 120.056 119.950 -0.143 0.000 2.102 271 F HA -0.157 4.372 4.527 0.003 0.000 0.298 271 F C 1.801 177.497 175.800 -0.175 0.000 1.105 271 F CA 1.543 59.437 58.000 -0.178 0.000 1.239 271 F CB -0.195 38.652 39.000 -0.256 0.000 0.991 271 F HN 0.139 nan 8.300 nan 0.000 0.474 272 L N 0.861 122.019 121.223 -0.109 0.000 2.131 272 L HA -0.153 4.188 4.340 0.003 0.000 0.210 272 L C 2.438 179.097 176.870 -0.352 0.000 1.092 272 L CA 1.527 56.131 54.840 -0.394 0.000 0.759 272 L CB -1.236 40.592 42.059 -0.384 0.000 0.903 272 L HN 0.154 nan 8.230 nan 0.000 0.435 273 R N -0.565 119.853 120.500 -0.136 0.000 2.152 273 R HA -0.113 4.228 4.340 0.003 0.000 0.232 273 R C 0.884 177.187 176.300 0.005 0.000 1.117 273 R CA 1.180 57.263 56.100 -0.028 0.000 0.981 273 R CB -0.132 30.173 30.300 0.007 0.000 0.870 273 R HN 0.410 nan 8.270 nan 0.000 0.451 274 D N -0.698 119.675 120.400 -0.045 0.000 2.369 274 D HA -0.020 4.622 4.640 0.003 0.000 0.211 274 D C -0.313 176.035 176.300 0.081 0.000 1.077 274 D CA 0.123 54.134 54.000 0.019 0.000 0.842 274 D CB 0.195 41.003 40.800 0.015 0.000 0.947 274 D HN 0.005 nan 8.370 nan 0.000 0.509 275 F N 3.674 123.476 119.950 -0.248 0.000 2.640 275 F HA 0.100 4.628 4.527 0.002 0.000 0.354 275 F C 0.531 176.479 175.800 0.246 0.000 1.213 275 F CA -1.469 56.445 58.000 -0.144 0.000 1.314 275 F CB -0.583 38.132 39.000 -0.475 0.000 1.679 275 F HN -0.191 nan 8.300 nan 0.000 0.622 276 D N 0.759 121.272 120.400 0.188 0.000 2.372 276 D HA -0.098 4.544 4.640 0.003 0.000 0.243 276 D C 1.630 177.905 176.300 -0.042 0.000 1.297 276 D CA -0.382 53.668 54.000 0.083 0.000 0.958 276 D CB 0.333 41.162 40.800 0.048 0.000 1.114 276 D HN 0.307 nan 8.370 nan 0.000 0.496 277 L N -0.018 121.186 121.223 -0.032 0.000 2.051 277 L HA -0.196 4.145 4.340 0.003 0.000 0.214 277 L C 2.269 179.112 176.870 -0.045 0.000 1.076 277 L CA 1.782 56.597 54.840 -0.042 0.000 0.758 277 L CB -1.267 40.780 42.059 -0.020 0.000 0.890 277 L HN 0.621 nan 8.230 nan 0.000 0.433 278 Y N -0.768 119.416 120.300 -0.194 0.000 2.053 278 Y HA -0.351 4.201 4.550 0.003 0.000 0.277 278 Y C 2.222 178.012 175.900 -0.184 0.000 1.159 278 Y CA 2.281 60.235 58.100 -0.243 0.000 1.125 278 Y CB -0.646 37.565 38.460 -0.415 0.000 0.969 278 Y HN 0.195 nan 8.280 nan 0.000 0.492 279 F N 0.138 120.079 119.950 -0.016 0.000 2.134 279 F HA -0.109 4.420 4.527 0.002 0.000 0.299 279 F C 2.666 178.271 175.800 -0.326 0.000 1.097 279 F CA 1.146 59.090 58.000 -0.093 0.000 1.264 279 F CB -1.483 37.453 39.000 -0.105 0.000 1.001 279 F HN 0.185 nan 8.300 nan 0.000 0.479 280 A N -0.155 122.364 122.820 -0.502 0.000 1.978 280 A HA -0.210 4.112 4.320 0.003 0.000 0.220 280 A C 2.257 179.893 177.584 0.085 0.000 1.170 280 A CA 1.709 53.566 52.037 -0.300 0.000 0.636 280 A CB -0.606 18.311 19.000 -0.139 0.000 0.810 280 A HN 0.356 nan 8.150 nan 0.000 0.448 281 K N -0.649 119.747 120.400 -0.007 0.000 2.076 281 K HA 0.094 4.415 4.320 0.003 0.000 0.204 281 K C 1.880 178.473 176.600 -0.012 0.000 1.051 281 K CA 1.022 57.304 56.287 -0.009 0.000 0.949 281 K CB -0.280 32.182 32.500 -0.064 0.000 0.726 281 K HN 0.441 nan 8.250 nan 0.000 0.443 282 L N 0.094 121.279 121.223 -0.063 0.000 2.005 282 L HA -0.081 4.261 4.340 0.003 0.000 0.207 282 L C 0.744 177.579 176.870 -0.058 0.000 1.072 282 L CA 0.732 55.496 54.840 -0.126 0.000 0.744 282 L CB -0.242 41.654 42.059 -0.272 0.000 0.895 282 L HN 0.012 nan 8.230 nan 0.000 0.433 283 F N 0.742 120.799 119.950 0.179 0.000 2.484 283 F HA -0.045 4.484 4.527 0.002 0.000 0.360 283 F C 1.453 177.390 175.800 0.228 0.000 1.101 283 F CA 0.034 58.194 58.000 0.268 0.000 1.251 283 F CB 0.350 39.630 39.000 0.468 0.000 1.132 283 F HN 0.003 nan 8.300 nan 0.000 0.570 284 D N 1.582 122.170 120.400 0.313 0.000 2.317 284 D HA 0.168 4.810 4.640 0.003 0.000 0.211 284 D C 1.035 177.481 176.300 0.243 0.000 0.966 284 D CA 0.813 54.936 54.000 0.204 0.000 0.876 284 D CB 0.371 41.243 40.800 0.120 0.000 0.927 284 D HN 0.688 nan 8.370 nan 0.000 0.519 285 G N -0.732 108.282 108.800 0.357 0.000 2.325 285 G HA2 0.460 4.421 3.960 0.003 0.000 0.295 285 G HA3 0.460 4.421 3.960 0.003 0.000 0.295 285 G C -1.905 173.140 174.900 0.241 0.000 1.274 285 G CA -0.835 44.452 45.100 0.312 0.000 0.857 285 G HN 0.041 nan 8.290 nan 0.000 0.499 286 L N -0.569 120.746 121.223 0.153 0.000 2.350 286 L HA 0.798 5.140 4.340 0.003 0.000 0.260 286 L C -0.087 176.841 176.870 0.097 0.000 1.015 286 L CA -1.033 53.837 54.840 0.050 0.000 0.821 286 L CB 2.656 44.701 42.059 -0.023 0.000 1.370 286 L HN 0.672 nan 8.230 nan 0.000 0.416 287 R N 0.517 120.986 120.500 -0.052 0.000 2.494 287 R HA 0.354 4.696 4.340 0.003 0.000 0.305 287 R C -0.986 174.993 176.300 -0.534 0.000 0.959 287 R CA -0.557 55.399 56.100 -0.240 0.000 0.864 287 R CB 1.163 31.334 30.300 -0.215 0.000 1.159 287 R HN 0.654 nan 8.270 nan 0.000 0.446 288 H N 2.882 121.270 119.070 -1.138 0.000 2.527 288 H HA 0.139 4.697 4.556 0.003 0.000 0.321 288 H C -0.934 173.995 175.328 -0.666 0.000 1.087 288 H CA 0.185 55.322 56.048 -1.518 0.000 1.337 288 H CB 1.756 30.337 29.762 -1.967 0.000 1.440 288 H HN 0.809 nan 8.280 nan 0.000 0.490 289 D N 2.554 122.331 120.400 -1.038 0.000 2.516 289 D HA 0.069 4.710 4.640 0.003 0.000 0.241 289 D C -0.855 175.109 176.300 -0.560 0.000 1.246 289 D CA 0.099 53.741 54.000 -0.597 0.000 0.808 289 D CB 0.628 41.294 40.800 -0.224 0.000 1.147 289 D HN 0.569 nan 8.370 nan 0.000 0.527 290 S N -1.595 113.618 115.700 -0.811 0.000 2.578 290 S HA 0.659 5.131 4.470 0.003 0.000 0.272 290 S C 0.232 174.727 174.600 -0.176 0.000 1.145 290 S CA -0.287 57.691 58.200 -0.370 0.000 0.835 290 S CB 1.240 64.321 63.200 -0.198 0.000 1.104 290 S HN 0.601 nan 8.310 nan 0.000 0.458 291 G N 1.239 110.050 108.800 0.018 0.000 2.828 291 G HA2 0.017 3.978 3.960 0.003 0.000 0.463 291 G HA3 0.017 3.978 3.960 0.003 0.000 0.463 291 G C -0.680 174.388 174.900 0.279 0.000 1.394 291 G CA 0.039 45.222 45.100 0.138 0.000 0.862 291 G HN 1.358 nan 8.290 nan 0.000 0.540 292 D N 0.939 121.466 120.400 0.210 0.000 2.417 292 D HA 0.411 5.052 4.640 0.003 0.000 0.250 292 D C 0.225 176.612 176.300 0.146 0.000 1.166 292 D CA -0.656 53.445 54.000 0.167 0.000 0.881 292 D CB 1.091 41.961 40.800 0.117 0.000 1.164 292 D HN 0.161 nan 8.370 nan 0.000 0.467 293 P HA -0.146 nan 4.420 nan 0.000 0.217 293 P C 1.377 178.750 177.300 0.121 0.000 1.150 293 P CA 1.018 63.938 63.100 -0.299 0.000 0.832 293 P CB 0.246 31.788 31.700 -0.263 0.000 0.787 294 L N -0.894 120.382 121.223 0.088 0.000 2.131 294 L HA -0.033 4.309 4.340 0.003 0.000 0.206 294 L C 2.757 179.715 176.870 0.147 0.000 1.087 294 L CA 0.591 55.500 54.840 0.115 0.000 0.767 294 L CB -0.883 41.209 42.059 0.054 0.000 0.917 294 L HN -0.034 nan 8.230 nan 0.000 0.441 295 L N -0.576 120.735 121.223 0.147 0.000 2.056 295 L HA -0.207 4.134 4.340 0.003 0.000 0.207 295 L C 2.338 179.314 176.870 0.177 0.000 1.078 295 L CA 1.930 56.851 54.840 0.134 0.000 0.749 295 L CB -0.711 41.422 42.059 0.123 0.000 0.901 295 L HN 0.431 nan 8.230 nan 0.000 0.433 296 W N 1.281 122.610 121.300 0.050 0.000 2.335 296 W HA -0.252 4.410 4.660 0.003 0.000 0.311 296 W C 2.472 179.026 176.519 0.057 0.000 1.213 296 W CA 2.805 60.185 57.345 0.058 0.000 1.274 296 W CB -0.305 29.216 29.460 0.102 0.000 1.148 296 W HN 0.262 nan 8.180 nan 0.000 0.498 297 A N 0.262 123.227 122.820 0.243 0.000 1.902 297 A HA -0.229 4.093 4.320 0.003 0.000 0.217 297 A C 1.906 179.461 177.584 -0.047 0.000 1.181 297 A CA 1.906 53.980 52.037 0.063 0.000 0.623 297 A CB -0.850 18.344 19.000 0.323 0.000 0.818 297 A HN 0.349 nan 8.150 nan 0.000 0.443 298 E N 0.339 120.548 120.200 0.014 0.000 2.085 298 E HA -0.187 4.165 4.350 0.003 0.000 0.194 298 E C 1.981 178.556 176.600 -0.043 0.000 0.994 298 E CA 1.409 57.812 56.400 0.005 0.000 0.801 298 E CB -0.301 29.416 29.700 0.029 0.000 0.743 298 E HN 0.682 nan 8.360 nan 0.000 0.453 299 K N 0.128 120.471 120.400 -0.096 0.000 2.025 299 K HA -0.091 4.230 4.320 0.003 0.000 0.207 299 K C 2.421 178.902 176.600 -0.199 0.000 1.049 299 K CA 1.809 58.020 56.287 -0.126 0.000 0.933 299 K CB -0.374 32.042 32.500 -0.140 0.000 0.714 299 K HN 0.231 nan 8.250 nan 0.000 0.438 300 T N 0.255 114.564 114.554 -0.408 0.000 2.708 300 T HA -0.102 4.250 4.350 0.003 0.000 0.266 300 T C 2.060 176.644 174.700 -0.194 0.000 1.037 300 T CA 1.019 62.842 62.100 -0.461 0.000 1.146 300 T CB -0.499 67.880 68.868 -0.815 0.000 0.865 300 T HN 0.078 nan 8.240 nan 0.000 0.435 301 I N 2.045 122.581 120.570 -0.055 0.000 2.226 301 I HA -0.097 4.074 4.170 0.003 0.000 0.245 301 I C 3.241 179.422 176.117 0.107 0.000 1.100 301 I CA 1.185 62.557 61.300 0.120 0.000 1.374 301 I CB -0.642 37.412 38.000 0.090 0.000 1.057 301 I HN 0.357 nan 8.210 nan 0.000 0.413 302 A N 0.072 122.919 122.820 0.045 0.000 1.902 302 A HA -0.306 4.016 4.320 0.003 0.000 0.217 302 A C 2.185 179.808 177.584 0.064 0.000 1.181 302 A CA 2.101 54.168 52.037 0.051 0.000 0.623 302 A CB -0.954 18.066 19.000 0.033 0.000 0.818 302 A HN 0.508 nan 8.150 nan 0.000 0.443 303 H N -1.988 117.052 119.070 -0.050 0.000 2.353 303 H HA -0.149 4.409 4.556 0.003 0.000 0.300 303 H C 1.747 177.080 175.328 0.009 0.000 1.090 303 H CA 2.096 58.111 56.048 -0.055 0.000 1.327 303 H CB -0.300 29.384 29.762 -0.130 0.000 1.383 303 H HN 0.507 nan 8.280 nan 0.000 0.508 304 Y N 0.287 120.616 120.300 0.049 0.000 2.128 304 Y HA -0.195 4.356 4.550 0.003 0.000 0.284 304 Y C 2.638 178.510 175.900 -0.047 0.000 1.154 304 Y CA 1.352 59.457 58.100 0.007 0.000 1.149 304 Y CB -0.716 37.782 38.460 0.063 0.000 0.976 304 Y HN 0.202 nan 8.280 nan 0.000 0.505 305 L N 0.296 121.604 121.223 0.142 0.000 2.012 305 L HA -0.286 4.055 4.340 0.003 0.000 0.210 305 L C 2.427 179.304 176.870 0.011 0.000 1.073 305 L CA 2.151 57.030 54.840 0.065 0.000 0.748 305 L CB -0.660 41.433 42.059 0.056 0.000 0.891 305 L HN 0.300 nan 8.230 nan 0.000 0.431 306 K N 0.323 120.706 120.400 -0.029 0.000 2.211 306 K HA -0.140 4.182 4.320 0.003 0.000 0.203 306 K C 1.834 178.385 176.600 -0.081 0.000 1.050 306 K CA 1.263 57.517 56.287 -0.054 0.000 0.945 306 K CB -0.317 32.146 32.500 -0.062 0.000 0.732 306 K HN 0.304 nan 8.250 nan 0.000 0.451 307 L N 0.583 121.732 121.223 -0.124 0.000 2.552 307 L HA 0.103 4.445 4.340 0.003 0.000 0.227 307 L C 1.015 177.868 176.870 -0.029 0.000 1.146 307 L CA 0.664 55.444 54.840 -0.100 0.000 0.858 307 L CB -0.358 41.621 42.059 -0.133 0.000 0.969 307 L HN 0.703 nan 8.230 nan 0.000 0.451 308 G N 0.856 109.651 108.800 -0.007 0.000 2.132 308 G HA2 -0.260 3.701 3.960 0.003 0.000 0.234 308 G HA3 -0.260 3.701 3.960 0.003 0.000 0.234 308 G C 0.108 175.016 174.900 0.014 0.000 0.989 308 G CA -0.296 44.806 45.100 0.003 0.000 0.676 308 G HN 0.272 nan 8.290 nan 0.000 0.522 309 I N 1.031 121.626 120.570 0.041 0.000 2.353 309 I HA 0.246 4.418 4.170 0.003 0.000 0.293 309 I C 0.032 176.144 176.117 -0.008 0.000 0.992 309 I CA -0.754 60.562 61.300 0.026 0.000 1.268 309 I CB 1.346 39.401 38.000 0.092 0.000 1.387 309 I HN 0.078 nan 8.210 nan 0.000 0.478 310 D N 9.219 129.590 120.400 -0.048 0.000 2.344 310 D HA 0.117 4.759 4.640 0.003 0.000 0.253 310 D C -1.688 174.543 176.300 -0.115 0.000 1.255 310 D CA -2.062 51.907 54.000 -0.051 0.000 0.894 310 D CB 1.335 42.112 40.800 -0.038 0.000 1.067 310 D HN 0.178 nan 8.370 nan 0.000 0.492 311 P HA -0.159 nan 4.420 nan 0.000 0.217 311 P C 1.406 178.648 177.300 -0.098 0.000 1.151 311 P CA 0.961 63.991 63.100 -0.116 0.000 0.849 311 P CB 0.135 31.850 31.700 0.024 0.000 0.787 312 L N -1.241 119.955 121.223 -0.045 0.000 2.633 312 L HA -0.052 4.290 4.340 0.003 0.000 0.235 312 L C 1.637 178.488 176.870 -0.032 0.000 1.163 312 L CA 1.434 56.263 54.840 -0.018 0.000 0.859 312 L CB -1.075 40.985 42.059 0.001 0.000 0.973 312 L HN 0.188 nan 8.230 nan 0.000 0.451 313 T N -5.273 109.234 114.554 -0.077 0.000 3.054 313 T HA 0.166 4.517 4.350 0.003 0.000 0.255 313 T C 0.792 175.441 174.700 -0.086 0.000 1.035 313 T CA -0.362 61.697 62.100 -0.067 0.000 0.941 313 T CB 0.452 69.276 68.868 -0.072 0.000 1.026 313 T HN -0.102 nan 8.240 nan 0.000 0.533 314 K N 1.229 121.547 120.400 -0.137 0.000 2.280 314 K HA 0.716 5.038 4.320 0.003 0.000 0.234 314 K C -0.672 175.928 176.600 0.000 0.000 1.028 314 K CA -0.561 55.655 56.287 -0.119 0.000 0.882 314 K CB 1.680 33.936 32.500 -0.406 0.000 1.194 314 K HN 0.023 nan 8.250 nan 0.000 0.458 315 T N 1.023 115.620 114.554 0.070 0.000 2.893 315 T HA 0.546 4.897 4.350 0.003 0.000 0.293 315 T C -0.566 174.204 174.700 0.117 0.000 1.027 315 T CA -0.669 61.487 62.100 0.093 0.000 0.988 315 T CB 1.114 70.029 68.868 0.079 0.000 1.043 315 T HN 0.220 nan 8.240 nan 0.000 0.461 316 L N 2.746 124.031 121.223 0.103 0.000 2.333 316 L HA 0.696 5.038 4.340 0.003 0.000 0.280 316 L C -0.719 176.072 176.870 -0.133 0.000 1.004 316 L CA -1.126 53.747 54.840 0.054 0.000 0.820 316 L CB 1.812 43.958 42.059 0.145 0.000 1.247 316 L HN 0.325 nan 8.230 nan 0.000 0.416 317 V N 3.332 123.103 119.914 -0.238 0.000 2.417 317 V HA 0.426 4.548 4.120 0.003 0.000 0.291 317 V C -0.487 175.329 176.094 -0.464 0.000 1.024 317 V CA -0.396 61.756 62.300 -0.247 0.000 0.861 317 V CB 1.438 33.221 31.823 -0.066 0.000 0.985 317 V HN 0.370 nan 8.190 nan 0.000 0.436 318 F N 2.946 122.814 119.950 -0.137 0.000 2.436 318 F HA 0.556 5.084 4.527 0.003 0.000 0.340 318 F C 0.812 176.666 175.800 0.090 0.000 1.113 318 F CA -0.300 57.698 58.000 -0.003 0.000 1.022 318 F CB 2.149 41.209 39.000 0.099 0.000 1.128 318 F HN 0.519 nan 8.300 nan 0.000 0.466 319 S N -0.308 115.521 115.700 0.216 0.000 3.022 319 S HA 0.101 4.573 4.470 0.003 0.000 0.247 319 S C -0.963 173.717 174.600 0.133 0.000 0.845 319 S CA -0.721 57.601 58.200 0.204 0.000 1.104 319 S CB -0.351 63.036 63.200 0.313 0.000 1.228 319 S HN 0.507 nan 8.310 nan 0.000 0.532 320 D N 2.435 122.913 120.400 0.130 0.000 2.500 320 D HA 0.481 5.122 4.640 0.003 0.000 0.219 320 D C 1.190 177.548 176.300 0.098 0.000 1.137 320 D CA 0.843 54.874 54.000 0.052 0.000 0.946 320 D CB 0.097 40.873 40.800 -0.041 0.000 1.022 320 D HN 0.654 nan 8.370 nan 0.000 0.518 321 G N 3.488 112.348 108.800 0.101 0.000 2.395 321 G HA2 -0.275 3.686 3.960 0.003 0.000 0.300 321 G HA3 -0.275 3.686 3.960 0.003 0.000 0.300 321 G C 0.286 175.275 174.900 0.149 0.000 0.998 321 G CA 0.302 45.489 45.100 0.145 0.000 1.046 321 G HN 0.509 nan 8.290 nan 0.000 0.513 322 L N 0.133 121.414 121.223 0.096 0.000 2.439 322 L HA 0.612 4.954 4.340 0.003 0.000 0.261 322 L C 0.586 177.362 176.870 -0.157 0.000 1.153 322 L CA -0.522 54.313 54.840 -0.010 0.000 0.808 322 L CB 0.781 42.861 42.059 0.035 0.000 1.126 322 L HN 0.524 nan 8.230 nan 0.000 0.460 323 D N -0.011 120.224 120.400 -0.275 0.000 2.566 323 D HA 0.226 4.868 4.640 0.003 0.000 0.254 323 D C 0.580 176.736 176.300 -0.240 0.000 1.090 323 D CA -0.758 53.015 54.000 -0.377 0.000 1.034 323 D CB 0.897 41.364 40.800 -0.556 0.000 1.434 323 D HN 0.063 nan 8.370 nan 0.000 0.509 324 L N -0.460 120.658 121.223 -0.174 0.000 2.042 324 L HA -0.023 4.318 4.340 0.003 0.000 0.210 324 L C -0.688 176.162 176.870 -0.034 0.000 1.076 324 L CA 1.909 56.764 54.840 0.026 0.000 0.749 324 L CB -2.561 39.624 42.059 0.210 0.000 0.893 324 L HN 0.406 nan 8.230 nan 0.000 0.432 325 P HA -0.131 nan 4.420 nan 0.000 0.213 325 P C 1.789 179.035 177.300 -0.091 0.000 1.170 325 P CA 1.344 64.291 63.100 -0.254 0.000 0.898 325 P CB -0.091 31.325 31.700 -0.474 0.000 0.787 326 R N -0.525 119.895 120.500 -0.133 0.000 2.105 326 R HA -0.092 4.249 4.340 0.003 0.000 0.239 326 R C 2.244 178.502 176.300 -0.071 0.000 1.135 326 R CA 1.596 57.644 56.100 -0.085 0.000 0.967 326 R CB -1.024 29.223 30.300 -0.088 0.000 0.861 326 R HN 0.164 nan 8.270 nan 0.000 0.442 327 A N 0.994 123.761 122.820 -0.087 0.000 1.930 327 A HA -0.125 4.196 4.320 0.003 0.000 0.217 327 A C 2.046 179.469 177.584 -0.269 0.000 1.175 327 A CA 0.844 52.755 52.037 -0.211 0.000 0.627 327 A CB -0.336 18.534 19.000 -0.218 0.000 0.815 327 A HN 0.219 nan 8.150 nan 0.000 0.443 328 L N -0.048 121.108 121.223 -0.111 0.000 2.093 328 L HA -0.097 4.244 4.340 0.003 0.000 0.208 328 L C 2.158 178.971 176.870 -0.096 0.000 1.085 328 L CA 2.078 56.751 54.840 -0.278 0.000 0.755 328 L CB -0.505 41.430 42.059 -0.206 0.000 0.904 328 L HN 0.327 nan 8.230 nan 0.000 0.435 329 K N -0.426 119.948 120.400 -0.045 0.000 2.063 329 K HA -0.156 4.165 4.320 0.003 0.000 0.208 329 K C 2.079 178.667 176.600 -0.020 0.000 1.048 329 K CA 1.950 58.223 56.287 -0.024 0.000 0.928 329 K CB -0.340 32.148 32.500 -0.019 0.000 0.713 329 K HN 0.365 nan 8.250 nan 0.000 0.442 330 I N 0.037 120.591 120.570 -0.027 0.000 2.226 330 I HA -0.300 3.871 4.170 0.003 0.000 0.245 330 I C 2.411 178.608 176.117 0.133 0.000 1.100 330 I CA 1.165 62.443 61.300 -0.036 0.000 1.374 330 I CB -0.327 37.573 38.000 -0.168 0.000 1.057 330 I HN 0.144 nan 8.210 nan 0.000 0.413 331 Y N 2.083 122.474 120.300 0.152 0.000 2.145 331 Y HA -0.246 4.306 4.550 0.003 0.000 0.286 331 Y C 2.684 178.650 175.900 0.110 0.000 1.145 331 Y CA 1.566 59.842 58.100 0.295 0.000 1.148 331 Y CB -0.369 38.234 38.460 0.238 0.000 0.981 331 Y HN -0.042 nan 8.280 nan 0.000 0.507 332 R N -0.161 120.280 120.500 -0.100 0.000 2.096 332 R HA -0.132 4.209 4.340 0.003 0.000 0.235 332 R C 2.516 178.725 176.300 -0.151 0.000 1.127 332 R CA 1.171 57.148 56.100 -0.206 0.000 0.968 332 R CB -0.579 29.663 30.300 -0.098 0.000 0.861 332 R HN 0.457 nan 8.270 nan 0.000 0.440 333 A N 0.745 123.521 122.820 -0.073 0.000 1.898 333 A HA -0.072 4.250 4.320 0.003 0.000 0.216 333 A C 1.987 179.553 177.584 -0.031 0.000 1.181 333 A CA 1.110 53.121 52.037 -0.043 0.000 0.620 333 A CB -0.229 18.759 19.000 -0.020 0.000 0.819 333 A HN 0.189 nan 8.150 nan 0.000 0.442 334 L N -0.188 121.030 121.223 -0.009 0.000 2.513 334 L HA 0.063 4.405 4.340 0.003 0.000 0.222 334 L C 0.799 177.672 176.870 0.005 0.000 1.096 334 L CA -0.148 54.715 54.840 0.039 0.000 0.857 334 L CB -0.386 41.756 42.059 0.137 0.000 1.026 334 L HN 0.566 nan 8.230 nan 0.000 0.469 335 Q N 0.948 120.670 119.800 -0.130 0.000 2.304 335 Q HA 0.273 4.615 4.340 0.003 0.000 0.301 335 Q C 1.008 176.958 176.000 -0.082 0.000 1.063 335 Q CA 1.051 56.741 55.803 -0.187 0.000 0.947 335 Q CB 0.386 28.751 28.738 -0.621 0.000 1.201 335 Q HN 0.286 nan 8.270 nan 0.000 0.389 336 G N 2.770 111.562 108.800 -0.012 0.000 2.258 336 G HA2 -0.324 3.637 3.960 0.003 0.000 0.233 336 G HA3 -0.324 3.637 3.960 0.003 0.000 0.233 336 G C 1.045 175.957 174.900 0.019 0.000 1.006 336 G CA 0.279 45.380 45.100 0.001 0.000 0.620 336 G HN 0.596 nan 8.290 nan 0.000 0.511 337 R N -0.522 119.997 120.500 0.031 0.000 2.175 337 R HA 0.658 5.000 4.340 0.003 0.000 0.202 337 R C 0.877 177.212 176.300 0.059 0.000 1.018 337 R CA 1.037 57.163 56.100 0.043 0.000 1.029 337 R CB 0.859 31.189 30.300 0.050 0.000 0.959 337 R HN 0.513 nan 8.270 nan 0.000 0.480 338 I N 0.282 120.900 120.570 0.081 0.000 2.882 338 I HA 0.147 4.319 4.170 0.003 0.000 0.298 338 I C -1.714 174.477 176.117 0.123 0.000 1.462 338 I CA -0.902 60.453 61.300 0.091 0.000 1.000 338 I CB 2.338 40.408 38.000 0.117 0.000 1.340 338 I HN 0.001 nan 8.210 nan 0.000 0.462 339 N N 4.584 123.348 118.700 0.106 0.000 2.492 339 N HA 0.439 5.180 4.740 0.003 0.000 0.262 339 N C -0.974 174.632 175.510 0.160 0.000 1.202 339 N CA -0.043 53.085 53.050 0.131 0.000 0.926 339 N CB 1.145 39.689 38.487 0.094 0.000 1.078 339 N HN 0.393 nan 8.380 nan 0.000 0.454 340 V N -1.170 118.861 119.914 0.196 0.000 3.007 340 V HA 0.921 5.042 4.120 0.003 0.000 0.311 340 V C -0.366 175.733 176.094 0.008 0.000 1.120 340 V CA -0.879 61.505 62.300 0.141 0.000 0.980 340 V CB 1.753 33.734 31.823 0.264 0.000 1.033 340 V HN 0.763 nan 8.190 nan 0.000 0.429 341 S N 2.151 117.693 115.700 -0.262 0.000 2.607 341 S HA 0.935 5.407 4.470 0.003 0.000 0.273 341 S C -1.358 172.885 174.600 -0.595 0.000 1.148 341 S CA -0.672 57.384 58.200 -0.241 0.000 0.833 341 S CB 1.966 65.128 63.200 -0.064 0.000 1.130 341 S HN 0.937 nan 8.310 nan 0.000 0.470 342 F N -0.454 119.478 119.950 -0.030 0.000 2.603 342 F HA 0.836 5.365 4.527 0.003 0.000 0.317 342 F C 0.610 176.234 175.800 -0.293 0.000 1.066 342 F CA -0.523 57.439 58.000 -0.064 0.000 0.941 342 F CB 2.457 41.395 39.000 -0.104 0.000 1.291 342 F HN 1.025 nan 8.300 nan 0.000 0.472 343 G N 1.759 110.469 108.800 -0.149 0.000 2.723 343 G HA2 0.697 4.659 3.960 0.003 0.000 0.295 343 G HA3 0.697 4.659 3.960 0.003 0.000 0.295 343 G C -1.581 173.119 174.900 -0.332 0.000 1.464 343 G CA -0.479 44.187 45.100 -0.724 0.000 1.012 343 G HN 0.543 nan 8.290 nan 0.000 0.522 344 I N 2.299 122.658 120.570 -0.351 0.000 2.404 344 I HA 0.511 4.683 4.170 0.003 0.000 0.293 344 I C 1.081 177.159 176.117 -0.065 0.000 0.992 344 I CA -0.604 60.532 61.300 -0.272 0.000 1.149 344 I CB 2.338 39.871 38.000 -0.778 0.000 1.315 344 I HN 0.597 nan 8.210 nan 0.000 0.446 345 G N 2.470 111.286 108.800 0.026 0.000 2.968 345 G HA2 0.036 3.997 3.960 0.003 0.000 0.206 345 G HA3 0.036 3.997 3.960 0.003 0.000 0.206 345 G C 0.982 175.922 174.900 0.066 0.000 2.051 345 G CA 0.393 45.553 45.100 0.100 0.000 0.773 345 G HN 0.487 nan 8.290 nan 0.000 0.741 346 T N 0.769 115.325 114.554 0.004 0.000 2.803 346 T HA -0.102 4.249 4.350 0.003 0.000 0.269 346 T C 1.931 176.590 174.700 -0.068 0.000 1.052 346 T CA 1.265 63.334 62.100 -0.051 0.000 1.136 346 T CB -0.379 68.418 68.868 -0.119 0.000 0.864 346 T HN 0.306 nan 8.240 nan 0.000 0.467 347 H N -0.673 118.395 119.070 -0.002 0.000 2.567 347 H HA 0.142 4.699 4.556 0.003 0.000 0.276 347 H C 1.446 176.835 175.328 0.101 0.000 1.016 347 H CA 0.567 56.604 56.048 -0.018 0.000 1.186 347 H CB -0.145 29.549 29.762 -0.115 0.000 1.351 347 H HN 0.482 nan 8.280 nan 0.000 0.605 348 F N -0.223 119.760 119.950 0.055 0.000 2.532 348 F HA -0.077 4.452 4.527 0.003 0.000 0.278 348 F C 2.456 178.238 175.800 -0.031 0.000 0.975 348 F CA 0.708 58.716 58.000 0.013 0.000 1.292 348 F CB 0.507 39.518 39.000 0.019 0.000 1.112 348 F HN 0.076 nan 8.300 nan 0.000 0.703 349 T N -3.457 111.194 114.554 0.163 0.000 3.100 349 T HA -0.035 4.317 4.350 0.003 0.000 0.253 349 T C 0.538 175.268 174.700 0.051 0.000 1.118 349 T CA 0.213 62.331 62.100 0.030 0.000 1.058 349 T CB -0.429 68.353 68.868 -0.143 0.000 0.953 349 T HN 0.226 nan 8.240 nan 0.000 0.515 350 C N 2.552 121.883 119.300 0.053 0.000 3.471 350 C HA 0.470 4.931 4.460 0.003 0.000 0.191 350 C C -0.981 174.007 174.990 -0.004 0.000 1.480 350 C CA -0.822 58.238 59.018 0.070 0.000 1.281 350 C CB -1.070 26.733 27.740 0.105 0.000 1.898 350 C HN 0.454 nan 8.230 nan 0.000 0.533 351 D N 2.732 123.100 120.400 -0.052 0.000 2.434 351 D HA 0.386 5.028 4.640 0.003 0.000 0.275 351 D C -0.585 175.608 176.300 -0.179 0.000 1.172 351 D CA -0.042 53.915 54.000 -0.072 0.000 0.916 351 D CB 0.326 41.126 40.800 0.000 0.000 1.041 351 D HN 0.291 nan 8.370 nan 0.000 0.501 352 L N 2.878 123.940 121.223 -0.269 0.000 2.334 352 L HA 0.538 4.879 4.340 0.003 0.000 0.276 352 L C -2.119 174.577 176.870 -0.290 0.000 1.014 352 L CA -2.053 52.555 54.840 -0.388 0.000 0.815 352 L CB 1.677 43.294 42.059 -0.737 0.000 1.268 352 L HN 0.134 nan 8.230 nan 0.000 0.428 353 P HA 0.133 nan 4.420 nan 0.000 0.262 353 P C 0.751 177.937 177.300 -0.190 0.000 1.182 353 P CA 0.674 63.671 63.100 -0.171 0.000 0.761 353 P CB 0.582 32.200 31.700 -0.137 0.000 0.795 354 G N 1.498 110.217 108.800 -0.135 0.000 2.189 354 G HA2 -0.226 3.736 3.960 0.003 0.000 0.267 354 G HA3 -0.226 3.736 3.960 0.003 0.000 0.267 354 G C 0.109 174.895 174.900 -0.189 0.000 0.975 354 G CA 0.002 45.035 45.100 -0.112 0.000 0.644 354 G HN 0.532 nan 8.290 nan 0.000 0.537 355 V N 0.377 120.116 119.914 -0.291 0.000 2.483 355 V HA 0.606 4.728 4.120 0.003 0.000 0.295 355 V C 0.213 176.258 176.094 -0.081 0.000 1.035 355 V CA -0.668 61.413 62.300 -0.365 0.000 0.896 355 V CB 1.911 33.404 31.823 -0.550 0.000 0.986 355 V HN 0.356 nan 8.190 nan 0.000 0.447 356 E N 5.268 125.506 120.200 0.063 0.000 2.145 356 E HA 0.455 4.807 4.350 0.003 0.000 0.270 356 E C -2.543 174.130 176.600 0.121 0.000 0.906 356 E CA -1.957 54.492 56.400 0.082 0.000 0.761 356 E CB 1.844 31.603 29.700 0.098 0.000 1.116 356 E HN 0.487 nan 8.360 nan 0.000 0.408 357 P HA -0.061 nan 4.420 nan 0.000 0.266 357 P C -0.402 176.947 177.300 0.082 0.000 1.193 357 P CA 0.526 63.673 63.100 0.078 0.000 0.770 357 P CB 0.462 32.164 31.700 0.004 0.000 0.836 358 M N 1.977 121.630 119.600 0.088 0.000 2.243 358 M HA 0.051 4.532 4.480 0.003 0.000 0.341 358 M C 0.746 177.084 176.300 0.064 0.000 1.130 358 M CA 0.572 55.924 55.300 0.087 0.000 1.162 358 M CB 0.126 32.780 32.600 0.091 0.000 1.497 358 M HN 0.334 nan 8.290 nan 0.000 0.456 359 N N 4.407 123.142 118.700 0.059 0.000 2.955 359 N HA 0.440 5.182 4.740 0.003 0.000 0.242 359 N C -1.410 174.101 175.510 0.002 0.000 1.123 359 N CA -0.329 52.736 53.050 0.026 0.000 0.949 359 N CB 0.364 38.864 38.487 0.022 0.000 1.214 359 N HN 0.526 nan 8.380 nan 0.000 0.504 360 I N -0.615 119.955 120.570 0.000 0.000 2.892 360 I HA 0.771 4.942 4.170 0.003 0.000 0.306 360 I C -1.090 174.975 176.117 -0.086 0.000 1.078 360 I CA -1.038 60.206 61.300 -0.093 0.000 1.032 360 I CB 1.980 40.025 38.000 0.076 0.000 1.229 360 I HN -0.025 nan 8.210 nan 0.000 0.435 361 V N 3.825 123.607 119.914 -0.219 0.000 3.178 361 V HA 0.571 4.693 4.120 0.003 0.000 0.302 361 V C -1.498 174.574 176.094 -0.037 0.000 1.262 361 V CA -0.423 61.839 62.300 -0.063 0.000 1.030 361 V CB 2.689 34.484 31.823 -0.047 0.000 1.074 361 V HN 0.612 nan 8.190 nan 0.000 0.438 362 V N 5.588 125.593 119.914 0.151 0.000 2.327 362 V HA 0.437 4.558 4.120 0.003 0.000 0.272 362 V C -0.158 176.181 176.094 0.408 0.000 1.019 362 V CA -0.735 61.736 62.300 0.286 0.000 0.814 362 V CB 1.144 33.154 31.823 0.310 0.000 1.040 362 V HN 0.902 nan 8.190 nan 0.000 0.440 363 K N 3.841 124.407 120.400 0.276 0.000 2.130 363 K HA 0.733 5.055 4.320 0.003 0.000 0.268 363 K C -0.195 176.414 176.600 0.015 0.000 0.983 363 K CA -0.800 55.586 56.287 0.166 0.000 0.893 363 K CB 2.274 34.782 32.500 0.013 0.000 1.066 363 K HN 0.543 nan 8.250 nan 0.000 0.450 364 M N 3.028 122.365 119.600 -0.439 0.000 2.219 364 M HA -0.043 4.439 4.480 0.003 0.000 0.353 364 M C 0.207 176.210 176.300 -0.495 0.000 1.304 364 M CA 0.443 55.153 55.300 -0.984 0.000 1.115 364 M CB 0.794 32.621 32.600 -1.288 0.000 1.664 364 M HN 0.999 nan 8.290 nan 0.000 0.459 365 S N 3.002 118.448 115.700 -0.424 0.000 2.524 365 S HA 0.594 5.065 4.470 0.003 0.000 0.222 365 S C 0.247 174.663 174.600 -0.307 0.000 1.040 365 S CA 0.030 58.067 58.200 -0.273 0.000 0.915 365 S CB 0.437 63.540 63.200 -0.161 0.000 0.831 365 S HN 0.865 nan 8.310 nan 0.000 0.492 366 A N -0.134 122.465 122.820 -0.369 0.000 2.610 366 A HA 0.737 5.058 4.320 0.003 0.000 0.291 366 A C -1.479 175.871 177.584 -0.390 0.000 1.086 366 A CA -0.556 51.272 52.037 -0.348 0.000 0.677 366 A CB 1.284 20.122 19.000 -0.270 0.000 1.278 366 A HN 0.757 nan 8.150 nan 0.000 0.414 367 C N 1.215 120.307 119.300 -0.348 0.000 2.642 367 C HA 0.667 5.129 4.460 0.003 0.000 0.344 367 C C -0.359 174.496 174.990 -0.225 0.000 1.110 367 C CA -0.300 58.506 59.018 -0.354 0.000 1.298 367 C CB 0.211 27.671 27.740 -0.466 0.000 1.827 367 C HN 1.108 nan 8.230 nan 0.000 0.467 368 N N 3.451 122.047 118.700 -0.174 0.000 2.714 368 N HA -0.181 4.561 4.740 0.003 0.000 0.252 368 N C 0.920 176.325 175.510 -0.175 0.000 1.014 368 N CA 2.211 55.200 53.050 -0.102 0.000 0.735 368 N CB -1.276 37.191 38.487 -0.033 0.000 0.924 368 N HN 2.048 nan 8.380 nan 0.000 0.540 369 G N -1.283 107.347 108.800 -0.284 0.000 2.155 369 G HA2 -0.315 3.646 3.960 0.003 0.000 0.257 369 G HA3 -0.315 3.646 3.960 0.003 0.000 0.257 369 G C -0.265 174.124 174.900 -0.852 0.000 0.983 369 G CA 0.802 45.601 45.100 -0.502 0.000 0.676 369 G HN 0.770 nan 8.290 nan 0.000 0.528 370 H N -0.264 118.691 119.070 -0.192 0.000 2.851 370 H HA 0.401 4.958 4.556 0.002 0.000 0.372 370 H C -2.535 172.565 175.328 -0.380 0.000 1.158 370 H CA -1.384 54.516 56.048 -0.247 0.000 1.159 370 H CB 2.293 31.929 29.762 -0.209 0.000 1.757 370 H HN 0.129 nan 8.280 nan 0.000 0.546 371 P HA 0.038 nan 4.420 nan 0.000 0.267 371 P C -0.244 176.470 177.300 -0.976 0.000 1.200 371 P CA -0.023 62.685 63.100 -0.654 0.000 0.772 371 P CB 1.142 32.434 31.700 -0.680 0.000 0.855 372 V N -1.472 118.080 119.914 -0.603 0.000 3.078 372 V HA 0.991 5.113 4.120 0.003 0.000 0.311 372 V C -0.903 175.142 176.094 -0.082 0.000 1.138 372 V CA -1.192 60.915 62.300 -0.321 0.000 1.007 372 V CB 1.562 33.214 31.823 -0.286 0.000 1.045 372 V HN 0.873 nan 8.190 nan 0.000 0.432 373 A N 2.027 124.929 122.820 0.136 0.000 2.610 373 A HA 0.872 5.194 4.320 0.003 0.000 0.291 373 A C -1.161 176.444 177.584 0.035 0.000 1.086 373 A CA -0.785 51.310 52.037 0.097 0.000 0.677 373 A CB 2.106 21.243 19.000 0.228 0.000 1.278 373 A HN 1.138 nan 8.150 nan 0.000 0.414 374 K N 0.989 121.376 120.400 -0.022 0.000 2.324 374 K HA 0.721 5.043 4.320 0.003 0.000 0.253 374 K C -0.533 176.030 176.600 -0.063 0.000 0.932 374 K CA -0.671 55.581 56.287 -0.059 0.000 0.799 374 K CB 1.269 33.694 32.500 -0.124 0.000 1.154 374 K HN 0.619 nan 8.250 nan 0.000 0.425 375 I N 1.301 121.827 120.570 -0.074 0.000 3.136 375 I HA -0.032 4.139 4.170 0.003 0.000 0.262 375 I C 0.158 176.231 176.117 -0.073 0.000 1.132 375 I CA 0.401 61.660 61.300 -0.068 0.000 1.450 375 I CB 0.209 38.163 38.000 -0.077 0.000 1.315 375 I HN 0.973 nan 8.210 nan 0.000 0.460 376 S N 1.260 116.913 115.700 -0.079 0.000 3.914 376 S HA -0.202 4.269 4.470 0.003 0.000 0.674 376 S C -0.046 174.522 174.600 -0.053 0.000 1.528 376 S CA 0.345 58.500 58.200 -0.074 0.000 1.636 376 S CB -0.943 62.200 63.200 -0.096 0.000 0.356 376 S HN 0.407 nan 8.310 nan 0.000 1.280 377 D N 1.029 121.404 120.400 -0.042 0.000 2.340 377 D HA 0.205 4.846 4.640 0.003 0.000 0.220 377 D C 0.674 176.972 176.300 -0.003 0.000 1.039 377 D CA 0.815 54.811 54.000 -0.006 0.000 0.866 377 D CB -0.058 40.763 40.800 0.036 0.000 0.913 377 D HN 0.607 nan 8.370 nan 0.000 0.523 378 T N 1.113 115.653 114.554 -0.025 0.000 2.928 378 T HA 0.540 4.891 4.350 0.003 0.000 0.284 378 T C -1.132 173.560 174.700 -0.014 0.000 1.008 378 T CA -0.896 61.195 62.100 -0.016 0.000 1.057 378 T CB 1.967 70.816 68.868 -0.032 0.000 1.018 378 T HN 0.034 nan 8.240 nan 0.000 0.493 388 D N -0.887 119.582 120.400 0.115 0.000 2.317 388 D HA -0.000 4.641 4.640 0.003 0.000 0.211 388 D C 1.471 177.898 176.300 0.212 0.000 0.966 388 D CA 0.552 54.629 54.000 0.127 0.000 0.876 388 D CB -0.026 40.818 40.800 0.074 0.000 0.927 388 D HN 0.219 nan 8.370 nan 0.000 0.519 389 F N 1.817 121.823 119.950 0.093 0.000 2.102 389 F HA -0.137 4.391 4.527 0.003 0.000 0.298 389 F C 2.088 177.978 175.800 0.151 0.000 1.105 389 F CA 1.151 59.221 58.000 0.116 0.000 1.239 389 F CB -0.277 38.763 39.000 0.066 0.000 0.991 389 F HN -0.177 nan 8.300 nan 0.000 0.474 390 I N -0.409 120.226 120.570 0.108 0.000 2.361 390 I HA -0.334 3.838 4.170 0.003 0.000 0.251 390 I C 2.632 178.750 176.117 0.001 0.000 1.133 390 I CA 1.550 62.851 61.300 0.002 0.000 1.413 390 I CB -0.795 37.267 38.000 0.104 0.000 1.073 390 I HN 0.332 nan 8.210 nan 0.000 0.424 391 H N 0.126 119.193 119.070 -0.005 0.000 2.299 391 H HA -0.258 4.300 4.556 0.003 0.000 0.302 391 H C 2.249 177.600 175.328 0.038 0.000 1.078 391 H CA 2.081 58.143 56.048 0.023 0.000 1.323 391 H CB -0.139 29.649 29.762 0.043 0.000 1.381 391 H HN 0.321 nan 8.280 nan 0.000 0.498 392 Y N 0.926 121.183 120.300 -0.071 0.000 2.242 392 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 392 Y C 2.516 178.317 175.900 -0.164 0.000 1.137 392 Y CA 1.208 59.232 58.100 -0.127 0.000 1.181 392 Y CB -0.441 37.957 38.460 -0.103 0.000 0.989 392 Y HN 0.218 nan 8.280 nan 0.000 0.527 393 L N 0.821 121.861 121.223 -0.305 0.000 2.017 393 L HA -0.188 4.153 4.340 0.003 0.000 0.208 393 L C 2.174 178.976 176.870 -0.114 0.000 1.073 393 L CA 1.968 56.625 54.840 -0.305 0.000 0.745 393 L CB -0.712 41.082 42.059 -0.442 0.000 0.894 393 L HN 0.085 nan 8.230 nan 0.000 0.432 394 K N -1.539 118.787 120.400 -0.123 0.000 2.057 394 K HA -0.218 4.104 4.320 0.003 0.000 0.207 394 K C 2.241 178.765 176.600 -0.126 0.000 1.049 394 K CA 1.329 57.568 56.287 -0.080 0.000 0.931 394 K CB -0.477 31.971 32.500 -0.086 0.000 0.714 394 K HN 0.512 nan 8.250 nan 0.000 0.440 395 H N 1.086 119.972 119.070 -0.306 0.000 2.293 395 H HA -0.117 4.440 4.556 0.003 0.000 0.300 395 H C 1.977 177.104 175.328 -0.335 0.000 1.082 395 H CA 2.188 58.040 56.048 -0.327 0.000 1.308 395 H CB -0.023 29.512 29.762 -0.379 0.000 1.375 395 H HN 0.083 nan 8.280 nan 0.000 0.495 396 V N -1.577 118.073 119.914 -0.441 0.000 2.594 396 V HA -0.157 3.965 4.120 0.003 0.000 0.253 396 V C 2.072 177.858 176.094 -0.513 0.000 1.069 396 V CA 1.663 63.641 62.300 -0.535 0.000 1.082 396 V CB -1.322 30.073 31.823 -0.713 0.000 0.680 396 V HN 0.173 nan 8.190 nan 0.000 0.469 397 F N 0.951 120.738 119.950 -0.271 0.000 2.765 397 F HA 0.351 4.879 4.527 0.003 0.000 0.302 397 F C 1.151 176.839 175.800 -0.186 0.000 1.111 397 F CA 0.101 57.987 58.000 -0.190 0.000 1.359 397 F CB -0.110 38.802 39.000 -0.148 0.000 1.097 397 F HN 0.247 nan 8.300 nan 0.000 0.577 398 Q N 0.752 120.478 119.800 -0.123 0.000 2.447 398 Q HA -0.126 4.215 4.340 0.003 0.000 0.316 398 Q C 0.067 176.025 176.000 -0.069 0.000 1.448 398 Q CA 0.194 55.907 55.803 -0.150 0.000 0.804 398 Q CB -2.285 26.381 28.738 -0.120 0.000 1.107 398 Q HN 0.392 nan 8.270 nan 0.000 0.373 399 V N 0.000 119.870 119.914 -0.073 0.000 2.409 399 V HA 0.000 4.122 4.120 0.003 0.000 0.244 399 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 399 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 399 V HN 0.000 nan 8.190 nan 0.000 0.556