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 3dbh_1_D DATA FIRST_RESID 11 DATA SEQUENCE LDWEGRWNHV KKFLERSGPF THPDFEPSTE SLQFLLDTCK VLVIGAGGLG DATA SEQUENCE CELLKNLALS GFRQIHVIDM DTIDVSNLNR QFLFRPKDIG RPKAEVAAEF DATA SEQUENCE LNDRVPNCNV VPHFNKIQDF NDTFYRQFHI IVCGLDSIIA RRWINGMLIS DATA SEQUENCE LLNYEDGVLD PSSIVPLIDG GTEGFKGNAA VILPGMTACI ECTLELYPPQ DATA SEQUENCE VNFPMATIAS MPRLPEHCIE YVRMLQWPKE QPFGEGVPLD GDDPEHIQWI DATA SEQUENCE FQKSLERASQ YNIRGVTYRL TQGVVKRIIP AVASTNAVIA AVCATEVFKI DATA SEQUENCE ATSAYIPLNN YLVFNDVDGL YTYTFEAERK ENCPACSQLP QNIQFSPSAK DATA SEQUENCE LQEVLDYLTN SASLQMKSPA ITATLEGKNR TLYLQSVTSI EERTRPNLSK DATA SEQUENCE TLKELGLVDG QELAVADVTT PQTVLFKLHF TS 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.958 176.870 0.147 0.000 1.165 11 L CA 0.000 54.908 54.840 0.113 0.000 0.813 11 L CB 0.000 42.113 42.059 0.090 0.000 0.961 12 D N 0.289 120.784 120.400 0.158 0.000 2.804 12 D HA 0.236 4.876 4.640 -0.000 0.000 0.209 12 D C -1.550 174.812 176.300 0.104 0.000 1.314 12 D CA -0.237 53.845 54.000 0.136 0.000 0.894 12 D CB 1.892 42.783 40.800 0.151 0.000 1.615 12 D HN 0.192 nan 8.370 nan 0.000 0.571 13 W N 3.281 124.582 121.300 0.002 0.000 2.183 13 W HA 0.504 5.164 4.660 -0.000 0.000 0.348 13 W C 0.277 176.766 176.519 -0.050 0.000 1.257 13 W CA -0.541 56.787 57.345 -0.029 0.000 1.324 13 W CB 0.225 29.653 29.460 -0.053 0.000 1.144 13 W HN 0.111 nan 8.180 nan 0.000 0.622 14 E N 1.702 122.055 120.200 0.255 0.000 2.757 14 E HA 0.123 4.473 4.350 -0.000 0.000 0.238 14 E C 1.132 177.792 176.600 0.100 0.000 1.057 14 E CA 1.935 58.419 56.400 0.142 0.000 0.952 14 E CB -0.043 29.745 29.700 0.147 0.000 0.934 14 E HN 0.944 nan 8.360 nan 0.000 0.518 15 G N 4.330 113.099 108.800 -0.053 0.000 2.217 15 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.246 15 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.246 15 G C 1.256 175.980 174.900 -0.294 0.000 0.990 15 G CA 0.508 45.547 45.100 -0.101 0.000 0.627 15 G HN 0.558 nan 8.290 nan 0.000 0.522 16 R N -0.233 119.884 120.500 -0.638 0.000 2.133 16 R HA -0.160 4.180 4.340 -0.000 0.000 0.245 16 R C 1.553 177.273 176.300 -0.966 0.000 1.137 16 R CA 2.433 57.824 56.100 -1.181 0.000 0.947 16 R CB -0.323 28.685 30.300 -2.153 0.000 0.865 16 R HN 0.600 nan 8.270 nan 0.000 0.437 17 W N 0.541 121.669 121.300 -0.287 0.000 3.086 17 W HA 0.266 4.926 4.660 -0.000 0.000 0.436 17 W C 1.096 177.568 176.519 -0.077 0.000 0.939 17 W CA -1.062 56.190 57.345 -0.155 0.000 2.108 17 W CB 0.170 29.560 29.460 -0.118 0.000 1.093 17 W HN 0.141 nan 8.180 nan 0.000 0.783 18 N N 0.418 119.113 118.700 -0.008 0.000 2.039 18 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 18 N C 1.200 176.810 175.510 0.166 0.000 1.044 18 N CA 1.528 54.597 53.050 0.032 0.000 0.847 18 N CB -0.672 37.773 38.487 -0.070 0.000 1.030 18 N HN 0.468 nan 8.380 nan 0.000 0.422 19 H N -0.567 118.570 119.070 0.112 0.000 2.557 19 H HA -0.014 4.542 4.556 -0.000 0.000 0.287 19 H C 1.362 176.862 175.328 0.288 0.000 1.043 19 H CA 0.171 56.315 56.048 0.161 0.000 1.226 19 H CB 0.514 30.345 29.762 0.115 0.000 1.361 19 H HN 0.036 nan 8.280 nan 0.000 0.592 20 V N -0.365 119.783 119.914 0.390 0.000 2.911 20 V HA -0.077 4.043 4.120 -0.000 0.000 0.237 20 V C 2.027 178.374 176.094 0.421 0.000 1.156 20 V CA 0.380 62.920 62.300 0.400 0.000 1.180 20 V CB 0.056 32.068 31.823 0.315 0.000 0.932 20 V HN 0.144 nan 8.190 nan 0.000 0.483 21 K N 0.897 121.469 120.400 0.288 0.000 2.059 21 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 21 K C 2.150 178.852 176.600 0.169 0.000 1.050 21 K CA 1.971 58.382 56.287 0.207 0.000 0.927 21 K CB -0.242 32.344 32.500 0.144 0.000 0.714 21 K HN 0.380 nan 8.250 nan 0.000 0.447 22 K N -0.266 120.179 120.400 0.076 0.000 2.127 22 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 22 K C 1.951 178.470 176.600 -0.135 0.000 1.047 22 K CA 1.810 58.034 56.287 -0.105 0.000 0.927 22 K CB -0.269 32.054 32.500 -0.295 0.000 0.716 22 K HN 0.153 nan 8.250 nan 0.000 0.450 23 F N 0.337 120.408 119.950 0.203 0.000 2.456 23 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 23 F C 1.846 177.825 175.800 0.298 0.000 1.104 23 F CA 0.566 58.715 58.000 0.249 0.000 1.435 23 F CB -0.003 39.222 39.000 0.375 0.000 1.078 23 F HN -0.099 nan 8.300 nan 0.000 0.546 24 L N -0.918 120.577 121.223 0.452 0.000 2.463 24 L HA 0.084 4.423 4.340 -0.000 0.000 0.219 24 L C 1.759 178.792 176.870 0.272 0.000 1.088 24 L CA 0.544 55.625 54.840 0.402 0.000 0.849 24 L CB -0.191 42.031 42.059 0.272 0.000 1.012 24 L HN 0.087 nan 8.230 nan 0.000 0.468 25 E N 0.470 120.788 120.200 0.195 0.000 2.166 25 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 25 E C 0.308 176.977 176.600 0.115 0.000 0.967 25 E CA 0.103 56.568 56.400 0.108 0.000 0.840 25 E CB 0.402 30.144 29.700 0.070 0.000 0.795 25 E HN 0.374 nan 8.360 nan 0.000 0.470 26 R N 1.934 122.513 120.500 0.131 0.000 2.265 26 R HA 0.236 4.576 4.340 -0.000 0.000 0.319 26 R C 0.323 176.729 176.300 0.177 0.000 1.006 26 R CA -0.296 55.867 56.100 0.104 0.000 0.880 26 R CB 1.412 31.730 30.300 0.030 0.000 1.077 26 R HN 0.032 nan 8.270 nan 0.000 0.454 27 S N 1.184 116.989 115.700 0.176 0.000 2.625 27 S HA 0.685 5.155 4.470 -0.000 0.000 0.258 27 S C 0.561 175.202 174.600 0.067 0.000 1.256 27 S CA -0.072 58.261 58.200 0.220 0.000 0.983 27 S CB 1.133 64.430 63.200 0.163 0.000 1.032 27 S HN 0.815 nan 8.310 nan 0.000 0.572 28 G N -1.102 107.711 108.800 0.022 0.000 2.355 28 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 28 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 28 G C -2.876 172.019 174.900 -0.009 0.000 1.507 28 G CA -0.675 44.423 45.100 -0.003 0.000 0.823 28 G HN 0.448 nan 8.290 nan 0.000 0.569 29 P HA -0.042 nan 4.420 nan 0.000 0.212 29 P C 1.312 178.558 177.300 -0.089 0.000 1.178 29 P CA 1.306 64.392 63.100 -0.023 0.000 0.915 29 P CB -0.009 31.712 31.700 0.034 0.000 0.788 30 F N -1.509 118.430 119.950 -0.018 0.000 2.795 30 F HA 0.086 4.613 4.527 -0.000 0.000 0.303 30 F C 1.618 177.354 175.800 -0.106 0.000 1.186 30 F CA 0.275 58.288 58.000 0.021 0.000 1.415 30 F CB -1.675 37.441 39.000 0.193 0.000 1.106 30 F HN -0.102 nan 8.300 nan 0.000 0.558 31 T N -0.777 113.708 114.554 -0.115 0.000 2.595 31 T HA -0.123 4.227 4.350 -0.000 0.000 0.339 31 T C -0.133 174.520 174.700 -0.078 0.000 1.059 31 T CA 0.032 61.946 62.100 -0.310 0.000 1.035 31 T CB 0.284 68.979 68.868 -0.288 0.000 1.003 31 T HN 0.400 nan 8.240 nan 0.000 0.540 32 H N 0.802 119.788 119.070 -0.139 0.000 2.502 32 H HA 0.422 4.978 4.556 -0.000 0.000 0.338 32 H C -1.807 173.558 175.328 0.063 0.000 1.155 32 H CA -1.737 54.311 56.048 0.000 0.000 1.237 32 H CB 1.523 31.303 29.762 0.029 0.000 1.534 32 H HN 0.319 nan 8.280 nan 0.000 0.523 33 P HA -0.180 nan 4.420 nan 0.000 0.212 33 P C 0.344 177.605 177.300 -0.066 0.000 1.178 33 P CA 1.627 64.548 63.100 -0.299 0.000 0.915 33 P CB 0.213 31.677 31.700 -0.392 0.000 0.788 34 D N -1.363 119.053 120.400 0.026 0.000 2.370 34 D HA -0.038 4.602 4.640 -0.000 0.000 0.256 34 D C 0.359 176.783 176.300 0.207 0.000 1.197 34 D CA 0.303 54.396 54.000 0.155 0.000 0.922 34 D CB -0.641 40.282 40.800 0.204 0.000 0.911 34 D HN 0.147 nan 8.370 nan 0.000 0.517 35 F N 1.512 121.503 119.950 0.067 0.000 2.380 35 F HA 0.222 4.749 4.527 -0.000 0.000 0.325 35 F C 0.356 176.149 175.800 -0.011 0.000 1.136 35 F CA -0.206 57.813 58.000 0.032 0.000 1.171 35 F CB 0.941 39.957 39.000 0.028 0.000 1.230 35 F HN -0.287 nan 8.300 nan 0.000 0.554 36 E N 4.787 124.320 120.200 -1.111 0.000 2.448 36 E HA 0.185 4.535 4.350 -0.000 0.000 0.288 36 E C -2.657 173.365 176.600 -0.962 0.000 0.936 36 E CA -1.757 54.192 56.400 -0.751 0.000 0.809 36 E CB 1.405 30.862 29.700 -0.405 0.000 1.408 36 E HN 0.336 nan 8.360 nan 0.000 0.393 37 P HA 0.040 nan 4.420 nan 0.000 0.262 37 P C -0.244 176.924 177.300 -0.221 0.000 1.182 37 P CA 0.311 63.232 63.100 -0.297 0.000 0.761 37 P CB 0.974 32.668 31.700 -0.010 0.000 0.795 38 S N 0.878 116.488 115.700 -0.150 0.000 2.565 38 S HA 0.245 4.715 4.470 -0.000 0.000 0.274 38 S C 0.770 175.338 174.600 -0.053 0.000 1.144 38 S CA -0.095 58.038 58.200 -0.112 0.000 0.849 38 S CB 1.092 64.193 63.200 -0.166 0.000 1.103 38 S HN 0.492 nan 8.310 nan 0.000 0.455 39 T N 0.879 115.409 114.554 -0.041 0.000 2.942 39 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 39 T C 1.351 176.040 174.700 -0.017 0.000 1.062 39 T CA 1.850 63.942 62.100 -0.015 0.000 1.139 39 T CB -0.418 68.443 68.868 -0.011 0.000 0.883 39 T HN 0.664 nan 8.240 nan 0.000 0.468 40 E N 0.181 120.356 120.200 -0.041 0.000 2.152 40 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 40 E C 2.241 178.833 176.600 -0.015 0.000 0.983 40 E CA 0.882 57.262 56.400 -0.033 0.000 0.818 40 E CB -0.190 29.469 29.700 -0.068 0.000 0.758 40 E HN 0.483 nan 8.360 nan 0.000 0.467 41 S N 1.265 116.938 115.700 -0.046 0.000 2.407 41 S HA -0.279 4.191 4.470 -0.000 0.000 0.244 41 S C 1.839 176.446 174.600 0.011 0.000 1.077 41 S CA 1.770 59.957 58.200 -0.021 0.000 1.159 41 S CB -0.692 62.485 63.200 -0.039 0.000 1.045 41 S HN 0.368 nan 8.310 nan 0.000 0.438 42 L N 1.670 122.883 121.223 -0.016 0.000 1.990 42 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 42 L C 2.346 179.131 176.870 -0.141 0.000 1.072 42 L CA 2.284 57.071 54.840 -0.088 0.000 0.755 42 L CB -1.154 40.861 42.059 -0.073 0.000 0.889 42 L HN 0.255 nan 8.230 nan 0.000 0.432 43 Q N -1.448 118.310 119.800 -0.070 0.000 2.170 43 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 43 Q C 2.034 178.016 176.000 -0.029 0.000 0.976 43 Q CA 1.834 57.597 55.803 -0.066 0.000 0.858 43 Q CB -0.542 28.189 28.738 -0.011 0.000 0.907 43 Q HN 0.564 nan 8.270 nan 0.000 0.433 44 F N -0.350 119.521 119.950 -0.133 0.000 2.186 44 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 44 F C 1.693 177.397 175.800 -0.159 0.000 1.090 44 F CA 1.111 59.036 58.000 -0.126 0.000 1.307 44 F CB -0.341 38.586 39.000 -0.122 0.000 1.019 44 F HN 0.255 nan 8.300 nan 0.000 0.489 45 L N -0.094 121.050 121.223 -0.132 0.000 2.027 45 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 45 L C 2.134 178.787 176.870 -0.362 0.000 1.074 45 L CA 1.724 56.386 54.840 -0.296 0.000 0.745 45 L CB -0.788 41.070 42.059 -0.336 0.000 0.898 45 L HN 0.175 nan 8.230 nan 0.000 0.433 46 L N -0.667 120.350 121.223 -0.343 0.000 2.083 46 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 46 L C 2.018 178.769 176.870 -0.198 0.000 1.083 46 L CA 1.321 55.970 54.840 -0.320 0.000 0.752 46 L CB -0.581 41.267 42.059 -0.352 0.000 0.899 46 L HN 0.347 nan 8.230 nan 0.000 0.433 47 D N -1.565 118.717 120.400 -0.197 0.000 2.240 47 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 47 D C 1.953 178.139 176.300 -0.190 0.000 0.963 47 D CA 1.788 55.694 54.000 -0.157 0.000 0.863 47 D CB 0.315 41.041 40.800 -0.125 0.000 0.973 47 D HN 0.396 nan 8.370 nan 0.000 0.501 48 T N -2.977 111.382 114.554 -0.326 0.000 2.958 48 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 48 T C 1.009 175.622 174.700 -0.146 0.000 0.983 48 T CA -0.372 61.551 62.100 -0.294 0.000 0.924 48 T CB -0.478 68.074 68.868 -0.527 0.000 1.136 48 T HN 0.021 nan 8.240 nan 0.000 0.506 49 C N 4.292 123.494 119.300 -0.163 0.000 2.610 49 C HA 0.386 4.846 4.460 -0.000 0.000 0.382 49 C C 0.354 175.514 174.990 0.283 0.000 1.287 49 C CA -0.694 58.359 59.018 0.057 0.000 1.640 49 C CB -1.669 26.075 27.740 0.005 0.000 2.335 49 C HN 0.400 nan 8.230 nan 0.000 0.577 50 K N 5.308 125.968 120.400 0.433 0.000 2.248 50 K HA 0.512 4.832 4.320 -0.000 0.000 0.281 50 K C -0.589 176.173 176.600 0.270 0.000 1.054 50 K CA -0.337 56.071 56.287 0.202 0.000 0.903 50 K CB 1.296 33.725 32.500 -0.117 0.000 1.077 50 K HN 0.505 nan 8.250 nan 0.000 0.474 51 V N 4.301 124.367 119.914 0.253 0.000 2.513 51 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 51 V C -0.744 175.357 176.094 0.011 0.000 1.035 51 V CA -1.067 61.299 62.300 0.109 0.000 0.889 51 V CB 1.665 33.457 31.823 -0.051 0.000 0.988 51 V HN 0.546 nan 8.190 nan 0.000 0.440 52 L N 5.969 127.032 121.223 -0.267 0.000 2.305 52 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 52 L C -0.623 176.089 176.870 -0.263 0.000 1.013 52 L CA 0.032 54.552 54.840 -0.534 0.000 0.819 52 L CB 1.707 42.929 42.059 -1.395 0.000 1.227 52 L HN 0.422 nan 8.230 nan 0.000 0.417 53 V N 6.720 126.554 119.914 -0.133 0.000 2.394 53 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 53 V C 0.203 176.278 176.094 -0.032 0.000 1.031 53 V CA -0.376 61.878 62.300 -0.078 0.000 0.881 53 V CB 1.468 33.262 31.823 -0.048 0.000 0.982 53 V HN 0.619 nan 8.190 nan 0.000 0.451 54 I N 4.541 125.098 120.570 -0.021 0.000 2.330 54 I HA 0.713 4.883 4.170 -0.000 0.000 0.289 54 I C 0.651 176.784 176.117 0.027 0.000 1.001 54 I CA -0.114 61.202 61.300 0.027 0.000 1.193 54 I CB 1.294 39.319 38.000 0.041 0.000 1.345 54 I HN 0.879 nan 8.210 nan 0.000 0.461 55 G N 4.691 113.520 108.800 0.048 0.000 2.907 55 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 55 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 55 G C -0.652 174.265 174.900 0.027 0.000 1.115 55 G CA -0.346 44.777 45.100 0.039 0.000 0.760 55 G HN 1.021 nan 8.290 nan 0.000 0.620 56 A N 1.143 123.991 122.820 0.046 0.000 3.355 56 A HA 0.833 5.152 4.320 -0.000 0.000 0.290 56 A C 0.704 178.331 177.584 0.072 0.000 0.973 56 A CA 0.725 52.792 52.037 0.050 0.000 0.933 56 A CB 0.362 19.431 19.000 0.116 0.000 1.138 56 A HN 2.410 nan 8.150 nan 0.000 0.490 57 G N -0.550 108.247 108.800 -0.006 0.000 4.412 57 G HA2 0.576 4.536 3.960 -0.000 0.000 0.262 57 G HA3 0.576 4.536 3.960 -0.000 0.000 0.262 57 G C 0.621 175.477 174.900 -0.074 0.000 1.142 57 G CA 0.507 45.600 45.100 -0.012 0.000 0.783 57 G HN 1.766 nan 8.290 nan 0.000 0.533 58 G N 0.380 109.090 108.800 -0.151 0.000 3.626 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.241 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.241 58 G C 1.315 176.154 174.900 -0.101 0.000 1.824 58 G CA 0.160 45.188 45.100 -0.121 0.000 1.511 58 G HN 0.503 nan 8.290 nan 0.000 0.600 59 L N 1.986 123.164 121.223 -0.076 0.000 2.017 59 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 59 L C 3.241 180.063 176.870 -0.080 0.000 1.073 59 L CA 1.980 56.779 54.840 -0.069 0.000 0.745 59 L CB -0.978 41.047 42.059 -0.058 0.000 0.894 59 L HN 0.607 nan 8.230 nan 0.000 0.432 60 G N -0.008 108.743 108.800 -0.081 0.000 2.672 60 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 60 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 60 G C 1.622 176.441 174.900 -0.134 0.000 1.238 60 G CA 1.298 46.349 45.100 -0.082 0.000 0.791 60 G HN 0.461 nan 8.290 nan 0.000 0.606 61 C N 0.051 119.200 119.300 -0.252 0.000 2.393 61 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 61 C C 2.676 177.503 174.990 -0.272 0.000 1.215 61 C CA 1.115 59.867 59.018 -0.444 0.000 1.743 61 C CB -1.145 26.037 27.740 -0.931 0.000 2.044 61 C HN 0.606 nan 8.230 nan 0.000 0.464 62 E N 0.894 121.023 120.200 -0.118 0.000 2.086 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 62 E C 1.981 178.597 176.600 0.027 0.000 1.012 62 E CA 1.303 57.763 56.400 0.100 0.000 0.812 62 E CB -0.531 29.204 29.700 0.058 0.000 0.743 62 E HN 0.619 nan 8.360 nan 0.000 0.453 63 L N -0.372 120.829 121.223 -0.037 0.000 2.046 63 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 63 L C 2.453 179.303 176.870 -0.034 0.000 1.077 63 L CA 0.903 55.714 54.840 -0.049 0.000 0.747 63 L CB -0.308 41.708 42.059 -0.071 0.000 0.896 63 L HN 0.238 nan 8.230 nan 0.000 0.432 64 L N -0.211 120.991 121.223 -0.034 0.000 2.017 64 L HA -0.272 4.067 4.340 -0.000 0.000 0.208 64 L C 2.707 179.606 176.870 0.049 0.000 1.073 64 L CA 1.508 56.346 54.840 -0.004 0.000 0.745 64 L CB -0.544 41.500 42.059 -0.026 0.000 0.894 64 L HN 0.292 nan 8.230 nan 0.000 0.432 65 K N 0.327 120.770 120.400 0.072 0.000 2.009 65 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 65 K C 1.894 178.560 176.600 0.109 0.000 1.049 65 K CA 1.937 58.303 56.287 0.131 0.000 0.929 65 K CB -0.084 32.550 32.500 0.223 0.000 0.714 65 K HN 0.271 nan 8.250 nan 0.000 0.440 66 N N 0.960 119.702 118.700 0.070 0.000 2.166 66 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 66 N C 1.924 177.483 175.510 0.081 0.000 1.019 66 N CA 1.150 54.230 53.050 0.050 0.000 0.856 66 N CB -0.214 38.272 38.487 -0.000 0.000 0.993 66 N HN 0.259 nan 8.380 nan 0.000 0.426 67 L N 0.480 121.735 121.223 0.053 0.000 2.072 67 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 67 L C 2.438 179.488 176.870 0.301 0.000 1.079 67 L CA 0.801 55.677 54.840 0.060 0.000 0.752 67 L CB -0.446 41.519 42.059 -0.157 0.000 0.906 67 L HN 0.085 nan 8.230 nan 0.000 0.436 68 A N 0.370 123.330 122.820 0.233 0.000 1.865 68 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 68 A C 2.036 179.845 177.584 0.375 0.000 1.191 68 A CA 1.403 53.612 52.037 0.286 0.000 0.623 68 A CB -0.838 18.300 19.000 0.229 0.000 0.826 68 A HN 0.379 nan 8.150 nan 0.000 0.444 69 L N 0.155 121.566 121.223 0.313 0.000 2.711 69 L HA 0.028 4.368 4.340 -0.000 0.000 0.242 69 L C 1.121 178.230 176.870 0.399 0.000 1.153 69 L CA 0.315 55.359 54.840 0.340 0.000 0.898 69 L CB -0.072 42.097 42.059 0.184 0.000 1.044 69 L HN 0.240 nan 8.230 nan 0.000 0.437 70 S N -0.486 115.440 115.700 0.376 0.000 2.650 70 S HA 0.311 4.780 4.470 -0.000 0.000 0.240 70 S C 1.187 175.863 174.600 0.127 0.000 1.007 70 S CA 0.452 58.813 58.200 0.269 0.000 0.984 70 S CB 0.995 64.377 63.200 0.303 0.000 0.910 70 S HN 0.571 nan 8.310 nan 0.000 0.509 71 G N 1.336 110.074 108.800 -0.104 0.000 2.130 71 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 71 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 71 G C -0.251 174.270 174.900 -0.632 0.000 0.999 71 G CA -0.588 44.070 45.100 -0.737 0.000 0.686 71 G HN 0.402 nan 8.290 nan 0.000 0.515 72 F N 0.042 119.929 119.950 -0.105 0.000 2.436 72 F HA 0.712 5.239 4.527 -0.000 0.000 0.340 72 F C 1.393 177.186 175.800 -0.011 0.000 1.113 72 F CA -1.020 56.959 58.000 -0.036 0.000 1.022 72 F CB 1.483 40.504 39.000 0.036 0.000 1.128 72 F HN -0.132 nan 8.300 nan 0.000 0.466 73 R N 0.301 120.872 120.500 0.118 0.000 2.144 73 R HA 0.135 4.475 4.340 -0.000 0.000 0.195 73 R C -0.010 176.374 176.300 0.141 0.000 1.077 73 R CA 0.346 56.508 56.100 0.103 0.000 1.120 73 R CB 0.052 30.366 30.300 0.025 0.000 1.060 73 R HN 0.474 nan 8.270 nan 0.000 0.520 74 Q N 1.911 121.801 119.800 0.150 0.000 2.452 74 Q HA 0.334 4.674 4.340 -0.000 0.000 0.230 74 Q C -0.297 175.869 176.000 0.278 0.000 1.180 74 Q CA 0.403 56.321 55.803 0.192 0.000 0.914 74 Q CB 0.259 29.088 28.738 0.152 0.000 1.408 74 Q HN 0.270 nan 8.270 nan 0.000 0.520 75 I N 2.221 122.955 120.570 0.275 0.000 2.498 75 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 75 I C 0.009 176.315 176.117 0.315 0.000 1.032 75 I CA -0.670 60.794 61.300 0.274 0.000 1.073 75 I CB 1.670 39.765 38.000 0.159 0.000 1.251 75 I HN 0.402 nan 8.210 nan 0.000 0.426 76 H N 4.782 123.928 119.070 0.127 0.000 2.492 76 H HA 0.652 5.207 4.556 -0.000 0.000 0.345 76 H C -1.042 174.324 175.328 0.064 0.000 1.136 76 H CA -0.966 55.165 56.048 0.137 0.000 1.202 76 H CB 2.918 32.902 29.762 0.371 0.000 1.524 76 H HN 0.220 nan 8.280 nan 0.000 0.506 77 V N 4.668 124.680 119.914 0.164 0.000 2.656 77 V HA 0.374 4.493 4.120 -0.000 0.000 0.307 77 V C -0.061 176.154 176.094 0.203 0.000 1.051 77 V CA -0.675 61.700 62.300 0.125 0.000 0.893 77 V CB 2.240 34.099 31.823 0.061 0.000 0.999 77 V HN 0.594 nan 8.190 nan 0.000 0.426 78 I N 3.480 124.164 120.570 0.191 0.000 2.466 78 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 78 I C -1.117 175.107 176.117 0.178 0.000 1.026 78 I CA -0.124 61.324 61.300 0.247 0.000 1.078 78 I CB 1.912 40.067 38.000 0.258 0.000 1.249 78 I HN 0.669 nan 8.210 nan 0.000 0.429 79 D N 6.725 127.242 120.400 0.195 0.000 2.795 79 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 79 D C 0.054 176.483 176.300 0.215 0.000 1.278 79 D CA -0.409 53.681 54.000 0.149 0.000 0.839 79 D CB 1.693 42.552 40.800 0.098 0.000 1.700 79 D HN 0.619 nan 8.370 nan 0.000 0.549 80 M N 0.287 119.995 119.600 0.180 0.000 2.541 80 M HA 0.238 4.718 4.480 -0.000 0.000 0.252 80 M C -0.079 176.388 176.300 0.279 0.000 1.125 80 M CA 0.262 55.704 55.300 0.237 0.000 1.091 80 M CB 0.149 32.790 32.600 0.069 0.000 1.420 80 M HN -0.053 nan 8.290 nan 0.000 0.486 81 D N 2.153 122.637 120.400 0.139 0.000 2.344 81 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 81 D C -0.379 175.909 176.300 -0.022 0.000 1.134 81 D CA 0.224 54.265 54.000 0.069 0.000 0.930 81 D CB 1.300 42.119 40.800 0.031 0.000 1.175 81 D HN -0.017 nan 8.370 nan 0.000 0.437 82 T N 0.650 115.180 114.554 -0.040 0.000 2.902 82 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 82 T C 0.529 175.142 174.700 -0.144 0.000 1.009 82 T CA -0.623 61.401 62.100 -0.127 0.000 1.051 82 T CB 0.584 69.418 68.868 -0.057 0.000 0.999 82 T HN 0.135 nan 8.240 nan 0.000 0.474 83 I N 3.705 124.130 120.570 -0.242 0.000 2.587 83 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 83 I C 0.453 176.524 176.117 -0.077 0.000 1.134 83 I CA 0.156 61.331 61.300 -0.209 0.000 1.410 83 I CB 0.326 38.116 38.000 -0.351 0.000 1.392 83 I HN 0.591 nan 8.210 nan 0.000 0.545 84 D N 4.762 125.156 120.400 -0.010 0.000 2.299 84 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 84 D C 0.568 176.889 176.300 0.034 0.000 0.982 84 D CA -0.619 53.385 54.000 0.007 0.000 0.924 84 D CB 2.178 42.983 40.800 0.008 0.000 1.238 84 D HN 0.186 nan 8.370 nan 0.000 0.484 85 V N 1.791 121.722 119.914 0.028 0.000 2.407 85 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 85 V C 1.303 177.421 176.094 0.040 0.000 1.055 85 V CA 2.317 64.640 62.300 0.038 0.000 1.049 85 V CB -0.540 31.301 31.823 0.030 0.000 0.662 85 V HN 0.689 nan 8.190 nan 0.000 0.455 86 S N 0.125 115.843 115.700 0.030 0.000 3.305 86 S HA 0.124 4.594 4.470 -0.000 0.000 0.248 86 S C 0.583 175.199 174.600 0.027 0.000 1.288 86 S CA 0.336 58.549 58.200 0.023 0.000 1.249 86 S CB -0.576 62.630 63.200 0.011 0.000 1.116 86 S HN 0.705 nan 8.310 nan 0.000 0.465 87 N N 0.437 119.163 118.700 0.045 0.000 2.249 87 N HA 0.267 5.007 4.740 -0.000 0.000 0.239 87 N C 1.077 176.605 175.510 0.030 0.000 1.185 87 N CA -0.005 53.076 53.050 0.052 0.000 0.825 87 N CB -0.340 38.232 38.487 0.141 0.000 1.372 87 N HN 0.310 nan 8.380 nan 0.000 0.472 88 L N 1.948 123.203 121.223 0.053 0.000 2.551 88 L HA -0.082 4.258 4.340 -0.000 0.000 0.230 88 L C 1.337 178.222 176.870 0.025 0.000 1.163 88 L CA 0.920 55.787 54.840 0.045 0.000 0.826 88 L CB -0.474 41.623 42.059 0.064 0.000 0.943 88 L HN 0.307 nan 8.230 nan 0.000 0.452 89 N N 0.639 119.347 118.700 0.014 0.000 2.280 89 N HA -0.071 4.669 4.740 -0.000 0.000 0.192 89 N C 1.338 176.850 175.510 0.003 0.000 1.109 89 N CA 0.267 53.323 53.050 0.011 0.000 0.855 89 N CB 0.291 38.783 38.487 0.008 0.000 0.974 89 N HN 0.527 nan 8.380 nan 0.000 0.482 90 R N -1.450 119.042 120.500 -0.012 0.000 2.729 90 R HA 0.184 4.524 4.340 -0.000 0.000 0.215 90 R C -0.228 176.044 176.300 -0.047 0.000 0.970 90 R CA -0.251 55.841 56.100 -0.013 0.000 1.196 90 R CB -0.184 30.096 30.300 -0.034 0.000 1.670 90 R HN -0.028 nan 8.270 nan 0.000 0.575 91 Q N 2.171 121.871 119.800 -0.167 0.000 2.963 91 Q HA 0.185 4.525 4.340 -0.000 0.000 0.262 91 Q C -0.123 175.506 176.000 -0.617 0.000 1.318 91 Q CA -0.497 55.013 55.803 -0.489 0.000 1.089 91 Q CB 0.368 28.767 28.738 -0.565 0.000 1.424 91 Q HN 0.408 nan 8.270 nan 0.000 0.560 92 F N -1.244 118.468 119.950 -0.397 0.000 2.449 92 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 92 F C 0.764 176.298 175.800 -0.444 0.000 1.092 92 F CA 0.784 58.587 58.000 -0.329 0.000 1.446 92 F CB -0.210 38.639 39.000 -0.252 0.000 1.084 92 F HN 0.283 nan 8.300 nan 0.000 0.567 93 L N -0.476 120.021 121.223 -1.210 0.000 2.610 93 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 93 L C -0.044 176.787 176.870 -0.066 0.000 1.149 93 L CA 0.105 54.345 54.840 -1.000 0.000 0.872 93 L CB -0.539 40.922 42.059 -0.998 0.000 0.992 93 L HN 0.112 nan 8.230 nan 0.000 0.447 94 F N -0.741 119.150 119.950 -0.098 0.000 2.522 94 F HA 0.566 5.093 4.527 -0.000 0.000 0.324 94 F C 0.546 176.383 175.800 0.063 0.000 1.077 94 F CA -1.428 56.579 58.000 0.011 0.000 0.944 94 F CB 1.333 40.307 39.000 -0.044 0.000 1.175 94 F HN -0.237 nan 8.300 nan 0.000 0.468 95 R N 1.446 122.111 120.500 0.274 0.000 2.902 95 R HA 0.366 4.705 4.340 -0.000 0.000 0.258 95 R C -2.042 174.329 176.300 0.118 0.000 1.071 95 R CA -2.472 53.731 56.100 0.172 0.000 1.024 95 R CB 0.896 31.282 30.300 0.144 0.000 1.184 95 R HN 0.207 nan 8.270 nan 0.000 0.492 96 P HA -0.125 nan 4.420 nan 0.000 0.222 96 P C 0.662 177.984 177.300 0.035 0.000 1.147 96 P CA 1.321 64.454 63.100 0.056 0.000 0.790 96 P CB 0.243 31.970 31.700 0.046 0.000 0.780 97 K N -0.915 119.506 120.400 0.036 0.000 2.525 97 K HA -0.029 4.291 4.320 -0.000 0.000 0.192 97 K C 0.526 177.127 176.600 0.001 0.000 1.029 97 K CA 0.946 57.242 56.287 0.016 0.000 1.029 97 K CB -0.245 32.265 32.500 0.017 0.000 0.814 97 K HN 0.045 nan 8.250 nan 0.000 0.503 98 D N 1.110 121.512 120.400 0.003 0.000 2.392 98 D HA 0.136 4.775 4.640 -0.000 0.000 0.206 98 D C 0.551 176.800 176.300 -0.085 0.000 1.046 98 D CA -0.085 53.887 54.000 -0.047 0.000 0.865 98 D CB 0.301 41.073 40.800 -0.047 0.000 0.969 98 D HN 0.201 nan 8.370 nan 0.000 0.509 99 I N 1.108 121.651 120.570 -0.045 0.000 3.015 99 I HA -0.115 4.055 4.170 -0.000 0.000 0.309 99 I C 1.701 177.777 176.117 -0.069 0.000 1.229 99 I CA 1.189 62.458 61.300 -0.052 0.000 1.430 99 I CB 0.126 38.115 38.000 -0.018 0.000 1.347 99 I HN 0.229 nan 8.210 nan 0.000 0.544 100 G N 5.466 114.210 108.800 -0.095 0.000 2.339 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 100 G C 0.447 175.269 174.900 -0.130 0.000 1.015 100 G CA -0.518 44.530 45.100 -0.086 0.000 0.635 100 G HN 0.552 nan 8.290 nan 0.000 0.499 101 R N 1.160 121.551 120.500 -0.181 0.000 2.652 101 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 101 R C -2.687 173.380 176.300 -0.388 0.000 1.129 101 R CA -1.442 54.509 56.100 -0.248 0.000 1.200 101 R CB 0.082 30.245 30.300 -0.227 0.000 1.146 101 R HN 0.119 nan 8.270 nan 0.000 0.581 102 P HA 0.116 nan 4.420 nan 0.000 0.282 102 P C -0.395 176.569 177.300 -0.560 0.000 1.262 102 P CA -0.096 62.550 63.100 -0.757 0.000 0.773 102 P CB 0.855 31.840 31.700 -1.191 0.000 0.879 103 K N 2.829 122.919 120.400 -0.516 0.000 2.074 103 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 103 K C 1.906 178.367 176.600 -0.233 0.000 1.048 103 K CA 2.006 57.972 56.287 -0.535 0.000 0.926 103 K CB -0.558 31.811 32.500 -0.218 0.000 0.713 103 K HN 0.456 nan 8.250 nan 0.000 0.444 104 A N 1.498 124.218 122.820 -0.167 0.000 1.883 104 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 104 A C 2.124 179.660 177.584 -0.081 0.000 1.186 104 A CA 1.900 53.901 52.037 -0.059 0.000 0.624 104 A CB -0.524 18.478 19.000 0.003 0.000 0.822 104 A HN 0.424 nan 8.150 nan 0.000 0.444 105 E N -0.401 119.699 120.200 -0.166 0.000 2.028 105 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 105 E C 1.982 178.533 176.600 -0.081 0.000 0.988 105 E CA 1.460 57.783 56.400 -0.128 0.000 0.799 105 E CB -0.127 29.465 29.700 -0.179 0.000 0.755 105 E HN 0.331 nan 8.360 nan 0.000 0.447 106 V N 1.560 121.394 119.914 -0.132 0.000 2.287 106 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 106 V C 2.495 178.673 176.094 0.139 0.000 1.053 106 V CA 1.847 64.126 62.300 -0.036 0.000 1.027 106 V CB -1.057 30.659 31.823 -0.178 0.000 0.646 106 V HN 0.423 nan 8.190 nan 0.000 0.447 107 A N 0.385 123.307 122.820 0.170 0.000 1.859 107 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 107 A C 2.477 180.138 177.584 0.129 0.000 1.198 107 A CA 2.781 54.940 52.037 0.203 0.000 0.629 107 A CB -1.115 17.986 19.000 0.168 0.000 0.830 107 A HN 0.622 nan 8.150 nan 0.000 0.446 108 A N -0.596 122.267 122.820 0.073 0.000 1.883 108 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 108 A C 2.083 179.719 177.584 0.086 0.000 1.186 108 A CA 1.999 54.069 52.037 0.054 0.000 0.624 108 A CB -0.694 18.305 19.000 -0.003 0.000 0.822 108 A HN 0.720 nan 8.150 nan 0.000 0.444 109 E N -0.981 119.266 120.200 0.078 0.000 2.033 109 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 109 E C 1.913 178.592 176.600 0.133 0.000 1.011 109 E CA 1.709 58.154 56.400 0.074 0.000 0.815 109 E CB -0.376 29.352 29.700 0.046 0.000 0.755 109 E HN 0.620 nan 8.360 nan 0.000 0.451 110 F N 1.099 121.071 119.950 0.037 0.000 2.043 110 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 110 F C 2.421 178.256 175.800 0.058 0.000 1.121 110 F CA 1.472 59.503 58.000 0.052 0.000 1.199 110 F CB -0.176 38.861 39.000 0.062 0.000 0.968 110 F HN 0.068 nan 8.300 nan 0.000 0.478 111 L N 0.370 121.849 121.223 0.427 0.000 2.012 111 L HA -0.318 4.022 4.340 -0.000 0.000 0.210 111 L C 2.101 179.101 176.870 0.218 0.000 1.073 111 L CA 1.575 56.596 54.840 0.302 0.000 0.748 111 L CB -0.793 41.370 42.059 0.174 0.000 0.891 111 L HN 0.260 nan 8.230 nan 0.000 0.431 112 N N -0.293 118.500 118.700 0.155 0.000 2.348 112 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 112 N C 1.400 176.971 175.510 0.101 0.000 1.019 112 N CA 1.422 54.541 53.050 0.115 0.000 0.880 112 N CB -0.288 38.246 38.487 0.077 0.000 0.965 112 N HN 0.522 nan 8.380 nan 0.000 0.437 113 D N 0.499 120.951 120.400 0.087 0.000 2.216 113 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 113 D C 1.866 178.197 176.300 0.052 0.000 0.960 113 D CA 0.322 54.342 54.000 0.033 0.000 0.861 113 D CB 0.398 41.167 40.800 -0.052 0.000 0.985 113 D HN -0.022 nan 8.370 nan 0.000 0.493 114 R N 0.235 120.805 120.500 0.116 0.000 2.073 114 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 114 R C 0.418 176.821 176.300 0.172 0.000 1.120 114 R CA 0.673 56.870 56.100 0.160 0.000 0.967 114 R CB -0.033 30.474 30.300 0.344 0.000 0.862 114 R HN -0.027 nan 8.270 nan 0.000 0.436 115 V N 2.564 122.595 119.914 0.195 0.000 2.294 115 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 115 V C -1.757 174.456 176.094 0.199 0.000 1.027 115 V CA -1.796 60.626 62.300 0.204 0.000 0.823 115 V CB 1.259 33.214 31.823 0.220 0.000 1.030 115 V HN 0.194 nan 8.190 nan 0.000 0.457 116 P HA -0.283 nan 4.420 nan 0.000 0.240 116 P C 0.820 178.228 177.300 0.180 0.000 0.765 116 P CA 1.766 64.994 63.100 0.214 0.000 1.100 116 P CB 0.043 31.948 31.700 0.341 0.000 0.753 117 N N -1.822 116.998 118.700 0.201 0.000 2.346 117 N HA 0.046 4.786 4.740 -0.000 0.000 0.225 117 N C 0.230 175.833 175.510 0.156 0.000 1.144 117 N CA -0.054 53.094 53.050 0.163 0.000 0.837 117 N CB -0.672 37.911 38.487 0.160 0.000 1.069 117 N HN 0.193 nan 8.380 nan 0.000 0.487 118 C N 0.998 120.401 119.300 0.172 0.000 2.727 118 C HA 0.093 4.553 4.460 -0.000 0.000 0.401 118 C C 1.166 176.227 174.990 0.118 0.000 1.294 118 C CA 0.241 59.357 59.018 0.163 0.000 2.134 118 C CB -0.216 27.630 27.740 0.177 0.000 2.724 118 C HN 0.432 nan 8.230 nan 0.000 0.677 119 N N 1.794 120.557 118.700 0.106 0.000 2.646 119 N HA 0.238 4.977 4.740 -0.000 0.000 0.296 119 N C -1.037 174.500 175.510 0.046 0.000 1.886 119 N CA -0.244 52.849 53.050 0.070 0.000 0.855 119 N CB 0.565 39.093 38.487 0.068 0.000 1.336 119 N HN 0.432 nan 8.380 nan 0.000 0.496 120 V N 0.930 120.871 119.914 0.044 0.000 2.521 120 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 120 V C 0.447 176.490 176.094 -0.085 0.000 1.034 120 V CA -0.339 61.967 62.300 0.009 0.000 1.045 120 V CB 1.014 32.858 31.823 0.035 0.000 0.974 120 V HN 0.035 nan 8.190 nan 0.000 0.480 121 V N 8.606 128.387 119.914 -0.221 0.000 2.350 121 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 121 V C -1.860 173.980 176.094 -0.424 0.000 1.028 121 V CA -1.483 60.575 62.300 -0.403 0.000 0.860 121 V CB 1.654 32.980 31.823 -0.827 0.000 0.990 121 V HN 0.771 nan 8.190 nan 0.000 0.453 122 P HA 0.385 nan 4.420 nan 0.000 0.284 122 P C -1.128 175.965 177.300 -0.345 0.000 1.258 122 P CA -0.394 62.566 63.100 -0.233 0.000 0.824 122 P CB 1.175 32.815 31.700 -0.099 0.000 1.038 123 H N 1.881 121.041 119.070 0.149 0.000 3.092 123 H HA 0.167 4.723 4.556 -0.000 0.000 0.308 123 H C -0.885 174.602 175.328 0.265 0.000 1.047 123 H CA -0.462 55.717 56.048 0.218 0.000 1.466 123 H CB 0.447 30.379 29.762 0.282 0.000 1.597 123 H HN 0.310 nan 8.280 nan 0.000 0.512 124 F N 4.770 124.801 119.950 0.134 0.000 2.659 124 F HA 0.229 4.756 4.527 -0.000 0.000 0.360 124 F C -0.562 175.259 175.800 0.036 0.000 1.218 124 F CA -0.519 57.515 58.000 0.056 0.000 1.317 124 F CB -0.711 38.293 39.000 0.007 0.000 1.697 124 F HN 0.367 nan 8.300 nan 0.000 0.637 125 N N 2.628 121.454 118.700 0.210 0.000 2.647 125 N HA 0.294 5.034 4.740 -0.000 0.000 0.266 125 N C -1.242 174.285 175.510 0.030 0.000 1.373 125 N CA -0.782 52.249 53.050 -0.030 0.000 0.807 125 N CB 2.424 40.838 38.487 -0.121 0.000 1.513 125 N HN 0.286 nan 8.380 nan 0.000 0.505 126 K N -0.098 120.240 120.400 -0.103 0.000 2.123 126 K HA 0.414 4.734 4.320 -0.000 0.000 0.259 126 K C 1.440 178.010 176.600 -0.049 0.000 0.960 126 K CA -0.677 55.567 56.287 -0.073 0.000 0.872 126 K CB 1.467 33.875 32.500 -0.153 0.000 1.079 126 K HN 0.615 nan 8.250 nan 0.000 0.440 127 I N -1.284 119.293 120.570 0.011 0.000 2.315 127 I HA -0.329 3.841 4.170 -0.000 0.000 0.251 127 I C 1.146 177.157 176.117 -0.176 0.000 1.125 127 I CA 1.156 62.535 61.300 0.132 0.000 1.392 127 I CB -0.427 37.637 38.000 0.107 0.000 1.065 127 I HN 0.592 nan 8.210 nan 0.000 0.424 128 Q N 1.114 120.515 119.800 -0.666 0.000 2.515 128 Q HA -0.088 4.252 4.340 -0.000 0.000 0.212 128 Q C 1.251 177.033 176.000 -0.363 0.000 0.970 128 Q CA 0.871 56.115 55.803 -0.931 0.000 0.941 128 Q CB -0.277 27.935 28.738 -0.877 0.000 0.998 128 Q HN 0.559 nan 8.270 nan 0.000 0.518 129 D N -0.895 119.298 120.400 -0.345 0.000 2.289 129 D HA 0.007 4.647 4.640 -0.000 0.000 0.207 129 D C -0.275 175.705 176.300 -0.533 0.000 0.966 129 D CA 0.518 54.220 54.000 -0.497 0.000 0.868 129 D CB 0.301 40.640 40.800 -0.769 0.000 0.943 129 D HN 0.126 nan 8.370 nan 0.000 0.514 130 F N 0.643 120.556 119.950 -0.062 0.000 2.457 130 F HA 0.359 4.886 4.527 -0.000 0.000 0.330 130 F C 0.731 176.730 175.800 0.331 0.000 1.069 130 F CA -1.261 56.724 58.000 -0.025 0.000 1.009 130 F CB 0.725 39.521 39.000 -0.340 0.000 1.276 130 F HN -0.254 nan 8.300 nan 0.000 0.492 131 N N -1.523 117.488 118.700 0.518 0.000 2.405 131 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 131 N C 0.103 175.909 175.510 0.494 0.000 1.262 131 N CA -0.682 52.662 53.050 0.490 0.000 0.773 131 N CB 0.586 39.241 38.487 0.281 0.000 1.490 131 N HN 0.639 nan 8.380 nan 0.000 0.486 132 D N -0.304 120.329 120.400 0.389 0.000 2.339 132 D HA -0.371 4.269 4.640 -0.000 0.000 0.189 132 D C 0.890 177.329 176.300 0.232 0.000 1.022 132 D CA 2.612 56.785 54.000 0.287 0.000 0.884 132 D CB -1.143 39.743 40.800 0.144 0.000 0.916 132 D HN 0.599 nan 8.370 nan 0.000 0.453 133 T N 0.219 114.885 114.554 0.187 0.000 2.624 133 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 133 T C 1.507 176.273 174.700 0.110 0.000 1.041 133 T CA 1.903 64.078 62.100 0.124 0.000 1.159 133 T CB -0.707 68.234 68.868 0.122 0.000 0.863 133 T HN 0.319 nan 8.240 nan 0.000 0.434 134 F N 0.540 120.490 119.950 0.001 0.000 2.146 134 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 134 F C 1.854 177.571 175.800 -0.139 0.000 1.096 134 F CA 0.961 58.876 58.000 -0.142 0.000 1.275 134 F CB -0.527 38.332 39.000 -0.235 0.000 1.008 134 F HN 0.261 nan 8.300 nan 0.000 0.480 135 Y N -0.072 120.212 120.300 -0.025 0.000 2.457 135 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 135 Y C 2.422 178.288 175.900 -0.057 0.000 1.125 135 Y CA 0.687 58.756 58.100 -0.051 0.000 1.254 135 Y CB -0.375 38.132 38.460 0.077 0.000 1.012 135 Y HN -0.079 nan 8.280 nan 0.000 0.555 136 R N 0.282 120.801 120.500 0.033 0.000 2.120 136 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 136 R C 2.210 178.384 176.300 -0.210 0.000 1.123 136 R CA 1.364 57.435 56.100 -0.047 0.000 0.975 136 R CB -0.325 29.950 30.300 -0.042 0.000 0.866 136 R HN 0.450 nan 8.270 nan 0.000 0.446 137 Q N 0.453 120.006 119.800 -0.411 0.000 2.217 137 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 137 Q C -0.463 174.960 176.000 -0.962 0.000 0.988 137 Q CA 1.274 56.624 55.803 -0.754 0.000 0.878 137 Q CB 0.018 28.092 28.738 -1.107 0.000 0.909 137 Q HN 0.130 nan 8.270 nan 0.000 0.424 138 F N -0.856 118.838 119.950 -0.428 0.000 2.399 138 F HA 0.234 4.761 4.527 -0.000 0.000 0.328 138 F C 1.333 176.933 175.800 -0.335 0.000 1.084 138 F CA -0.818 56.933 58.000 -0.415 0.000 1.053 138 F CB 0.823 39.635 39.000 -0.313 0.000 1.209 138 F HN -0.030 nan 8.300 nan 0.000 0.502 139 H N 1.548 120.671 119.070 0.089 0.000 2.399 139 H HA 0.333 4.889 4.556 -0.000 0.000 0.300 139 H C 0.212 175.565 175.328 0.043 0.000 1.048 139 H CA 1.163 57.236 56.048 0.040 0.000 1.370 139 H CB 0.444 30.223 29.762 0.028 0.000 1.428 139 H HN 0.300 nan 8.280 nan 0.000 0.534 140 I N 0.829 121.500 120.570 0.169 0.000 2.686 140 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 140 I C -0.809 175.300 176.117 -0.014 0.000 1.114 140 I CA -0.557 60.778 61.300 0.059 0.000 1.038 140 I CB 3.236 41.258 38.000 0.036 0.000 1.238 140 I HN -0.154 nan 8.210 nan 0.000 0.420 141 I N 5.518 126.055 120.570 -0.055 0.000 2.465 141 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 141 I C -0.875 175.182 176.117 -0.099 0.000 1.014 141 I CA -0.927 60.305 61.300 -0.113 0.000 1.093 141 I CB 2.161 40.093 38.000 -0.113 0.000 1.267 141 I HN 0.144 nan 8.210 nan 0.000 0.431 142 V N 4.699 124.544 119.914 -0.115 0.000 2.495 142 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 142 V C -0.247 175.803 176.094 -0.074 0.000 1.031 142 V CA -0.588 61.654 62.300 -0.097 0.000 0.871 142 V CB 1.649 33.402 31.823 -0.117 0.000 0.988 142 V HN 0.799 nan 8.190 nan 0.000 0.432 143 C N 2.618 121.885 119.300 -0.055 0.000 2.470 143 C HA 0.931 5.391 4.460 -0.000 0.000 0.341 143 C C 0.938 175.910 174.990 -0.031 0.000 1.190 143 C CA -0.194 58.806 59.018 -0.030 0.000 1.904 143 C CB 1.411 29.146 27.740 -0.008 0.000 2.354 143 C HN 1.170 nan 8.230 nan 0.000 0.509 144 G N 1.756 110.545 108.800 -0.017 0.000 5.072 144 G HA2 0.380 4.340 3.960 -0.000 0.000 0.208 144 G HA3 0.380 4.340 3.960 -0.000 0.000 0.208 144 G C -0.489 174.409 174.900 -0.004 0.000 0.804 144 G CA -0.181 44.906 45.100 -0.021 0.000 0.619 144 G HN 0.582 nan 8.290 nan 0.000 0.427 145 L N 0.124 121.353 121.223 0.009 0.000 2.505 145 L HA 0.446 4.785 4.340 -0.000 0.000 0.226 145 L C 1.052 177.928 176.870 0.010 0.000 1.211 145 L CA -0.394 54.456 54.840 0.016 0.000 0.828 145 L CB 0.708 42.784 42.059 0.028 0.000 1.331 145 L HN 0.386 nan 8.230 nan 0.000 0.513 146 D N -2.048 118.355 120.400 0.004 0.000 2.562 146 D HA 0.077 4.717 4.640 -0.000 0.000 0.246 146 D C -0.268 176.018 176.300 -0.023 0.000 1.347 146 D CA 0.022 54.019 54.000 -0.006 0.000 0.800 146 D CB 0.424 41.219 40.800 -0.008 0.000 1.111 146 D HN 0.400 nan 8.370 nan 0.000 0.508 147 S N -0.979 114.703 115.700 -0.029 0.000 2.588 147 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 147 S C 0.722 175.271 174.600 -0.085 0.000 1.130 147 S CA -0.810 57.353 58.200 -0.061 0.000 0.855 147 S CB 1.304 64.475 63.200 -0.049 0.000 1.116 147 S HN -0.065 nan 8.310 nan 0.000 0.472 148 I N 0.821 121.292 120.570 -0.165 0.000 2.277 148 I HA -0.050 4.119 4.170 -0.000 0.000 0.243 148 I C 1.697 177.768 176.117 -0.075 0.000 1.094 148 I CA 0.805 61.966 61.300 -0.233 0.000 1.393 148 I CB -0.457 37.288 38.000 -0.426 0.000 1.078 148 I HN 0.595 nan 8.210 nan 0.000 0.417 149 I N 1.635 122.177 120.570 -0.047 0.000 2.185 149 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 149 I C 2.726 178.895 176.117 0.087 0.000 1.088 149 I CA 1.840 63.153 61.300 0.021 0.000 1.347 149 I CB -1.249 36.757 38.000 0.010 0.000 1.041 149 I HN 0.147 nan 8.210 nan 0.000 0.415 150 A N 0.685 123.539 122.820 0.057 0.000 1.858 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 150 A C 2.482 180.156 177.584 0.150 0.000 1.190 150 A CA 1.647 53.743 52.037 0.099 0.000 0.617 150 A CB -0.619 18.405 19.000 0.041 0.000 0.827 150 A HN 0.376 nan 8.150 nan 0.000 0.443 151 R N -0.565 119.992 120.500 0.096 0.000 2.117 151 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 151 R C 2.387 178.752 176.300 0.109 0.000 1.143 151 R CA 1.660 57.821 56.100 0.102 0.000 0.968 151 R CB -0.356 30.012 30.300 0.113 0.000 0.863 151 R HN 0.509 nan 8.270 nan 0.000 0.444 152 R N -0.651 119.915 120.500 0.110 0.000 2.092 152 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 152 R C 1.941 178.289 176.300 0.080 0.000 1.119 152 R CA 1.429 57.581 56.100 0.087 0.000 0.970 152 R CB -0.282 30.064 30.300 0.076 0.000 0.864 152 R HN 0.332 nan 8.270 nan 0.000 0.440 153 W N 1.044 122.333 121.300 -0.017 0.000 2.379 153 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 153 W C 1.866 178.350 176.519 -0.058 0.000 1.200 153 W CA 0.922 58.251 57.345 -0.026 0.000 1.297 153 W CB -0.167 29.285 29.460 -0.013 0.000 1.140 153 W HN -0.030 nan 8.180 nan 0.000 0.507 154 I N 1.479 122.233 120.570 0.307 0.000 2.614 154 I HA -0.224 3.946 4.170 -0.000 0.000 0.258 154 I C 1.968 178.025 176.117 -0.100 0.000 1.189 154 I CA 1.912 63.272 61.300 0.100 0.000 1.462 154 I CB -0.912 37.148 38.000 0.101 0.000 1.092 154 I HN 0.101 nan 8.210 nan 0.000 0.442 155 N N 0.407 119.071 118.700 -0.059 0.000 2.106 155 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 155 N C 2.053 177.480 175.510 -0.139 0.000 1.029 155 N CA 1.742 54.750 53.050 -0.069 0.000 0.848 155 N CB -0.705 37.774 38.487 -0.013 0.000 1.007 155 N HN 0.343 nan 8.380 nan 0.000 0.423 156 G N 0.354 109.029 108.800 -0.209 0.000 2.421 156 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 156 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 156 G C 1.498 176.194 174.900 -0.339 0.000 1.171 156 G CA 1.138 46.077 45.100 -0.270 0.000 0.775 156 G HN 0.358 nan 8.290 nan 0.000 0.543 157 M N 0.596 119.886 119.600 -0.516 0.000 2.082 157 M HA -0.008 4.472 4.480 -0.000 0.000 0.258 157 M C 2.348 178.490 176.300 -0.263 0.000 1.069 157 M CA 1.411 56.418 55.300 -0.488 0.000 1.102 157 M CB -0.527 31.686 32.600 -0.646 0.000 1.336 157 M HN 0.172 nan 8.290 nan 0.000 0.404 158 L N -0.950 120.141 121.223 -0.220 0.000 2.191 158 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 158 L C 2.263 179.083 176.870 -0.083 0.000 1.103 158 L CA 0.979 55.743 54.840 -0.127 0.000 0.769 158 L CB -0.762 41.235 42.059 -0.104 0.000 0.908 158 L HN 0.382 nan 8.230 nan 0.000 0.438 159 I N -0.993 119.525 120.570 -0.087 0.000 2.617 159 I HA -0.162 4.008 4.170 -0.000 0.000 0.256 159 I C 2.394 178.496 176.117 -0.025 0.000 1.167 159 I CA 0.551 61.828 61.300 -0.038 0.000 1.469 159 I CB -0.039 37.943 38.000 -0.030 0.000 1.098 159 I HN 0.144 nan 8.210 nan 0.000 0.436 160 S N 1.126 116.788 115.700 -0.065 0.000 2.383 160 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 160 S C 1.978 176.570 174.600 -0.014 0.000 1.026 160 S CA 1.038 59.214 58.200 -0.041 0.000 0.981 160 S CB -0.291 62.866 63.200 -0.071 0.000 0.818 160 S HN 0.381 nan 8.310 nan 0.000 0.472 161 L N 1.217 122.425 121.223 -0.025 0.000 2.191 161 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 161 L C 0.652 177.508 176.870 -0.025 0.000 1.103 161 L CA 0.479 55.310 54.840 -0.014 0.000 0.769 161 L CB -0.876 41.174 42.059 -0.014 0.000 0.908 161 L HN 0.255 nan 8.230 nan 0.000 0.438 162 L N 0.940 122.142 121.223 -0.034 0.000 2.514 162 L HA -0.069 4.271 4.340 -0.000 0.000 0.280 162 L C 0.228 177.054 176.870 -0.074 0.000 1.223 162 L CA 0.261 55.046 54.840 -0.092 0.000 0.864 162 L CB -0.130 41.865 42.059 -0.106 0.000 1.118 162 L HN 0.142 nan 8.230 nan 0.000 0.494 163 N N 1.575 120.182 118.700 -0.155 0.000 2.491 163 N HA 0.262 5.002 4.740 -0.000 0.000 0.274 163 N C -1.450 173.965 175.510 -0.159 0.000 1.023 163 N CA -0.431 52.573 53.050 -0.077 0.000 0.902 163 N CB 0.670 39.129 38.487 -0.046 0.000 1.267 163 N HN 0.245 nan 8.380 nan 0.000 0.503 164 Y N 1.599 121.898 120.300 -0.001 0.000 2.425 164 Y HA 0.192 4.742 4.550 -0.000 0.000 0.347 164 Y C 0.455 176.356 175.900 0.002 0.000 0.976 164 Y CA -0.476 57.624 58.100 0.001 0.000 1.190 164 Y CB 1.003 39.463 38.460 0.000 0.000 1.136 164 Y HN 0.373 nan 8.280 nan 0.000 0.517 165 E N 4.470 124.731 120.200 0.101 0.000 2.323 165 E HA -0.045 4.305 4.350 -0.000 0.000 0.313 165 E C -0.612 176.039 176.600 0.085 0.000 1.236 165 E CA 0.175 56.616 56.400 0.068 0.000 1.333 165 E CB -0.632 29.088 29.700 0.033 0.000 1.138 165 E HN 0.657 nan 8.360 nan 0.000 0.492 166 D N 1.382 121.839 120.400 0.094 0.000 3.082 166 D HA -0.215 4.425 4.640 -0.000 0.000 0.234 166 D C 1.094 177.438 176.300 0.074 0.000 1.159 166 D CA 1.315 55.355 54.000 0.067 0.000 0.875 166 D CB -0.997 39.828 40.800 0.041 0.000 0.946 166 D HN 0.727 nan 8.370 nan 0.000 0.411 167 G N -1.517 107.343 108.800 0.099 0.000 2.420 167 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 167 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 167 G C 0.418 175.439 174.900 0.202 0.000 1.117 167 G CA 0.085 45.239 45.100 0.089 0.000 0.657 167 G HN 0.658 nan 8.290 nan 0.000 0.512 168 V N 2.567 122.586 119.914 0.175 0.000 2.530 168 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 168 V C 0.552 176.722 176.094 0.126 0.000 1.048 168 V CA -0.367 62.020 62.300 0.145 0.000 0.997 168 V CB 1.521 33.385 31.823 0.068 0.000 0.987 168 V HN 0.562 nan 8.190 nan 0.000 0.477 169 L N 4.695 125.932 121.223 0.024 0.000 2.305 169 L HA 0.469 4.808 4.340 -0.000 0.000 0.281 169 L C -0.100 176.656 176.870 -0.191 0.000 1.085 169 L CA -0.041 54.610 54.840 -0.315 0.000 0.813 169 L CB 1.154 42.968 42.059 -0.408 0.000 1.157 169 L HN 0.764 nan 8.230 nan 0.000 0.436 170 D N 7.036 127.308 120.400 -0.214 0.000 2.316 170 D HA 0.258 4.898 4.640 -0.000 0.000 0.245 170 D C -1.696 174.539 176.300 -0.110 0.000 1.171 170 D CA -1.995 51.934 54.000 -0.118 0.000 0.856 170 D CB 1.421 42.167 40.800 -0.090 0.000 1.090 170 D HN 0.400 nan 8.370 nan 0.000 0.476 171 P HA -0.245 nan 4.420 nan 0.000 0.215 171 P C 1.279 178.557 177.300 -0.037 0.000 1.157 171 P CA 1.457 64.528 63.100 -0.047 0.000 0.874 171 P CB -0.100 31.587 31.700 -0.022 0.000 0.790 172 S N 0.326 116.010 115.700 -0.027 0.000 2.440 172 S HA -0.136 4.334 4.470 -0.000 0.000 0.240 172 S C 2.046 176.636 174.600 -0.017 0.000 1.014 172 S CA 1.628 59.821 58.200 -0.012 0.000 0.980 172 S CB -1.601 61.596 63.200 -0.006 0.000 0.775 172 S HN 0.373 nan 8.310 nan 0.000 0.499 173 S N 0.378 116.052 115.700 -0.043 0.000 2.631 173 S HA 0.330 4.800 4.470 -0.000 0.000 0.217 173 S C 0.351 174.920 174.600 -0.051 0.000 0.958 173 S CA -0.716 57.455 58.200 -0.049 0.000 0.920 173 S CB -0.740 62.415 63.200 -0.076 0.000 0.776 173 S HN 0.560 nan 8.310 nan 0.000 0.517 174 I N 2.029 122.574 120.570 -0.042 0.000 2.353 174 I HA 0.355 4.524 4.170 -0.000 0.000 0.293 174 I C -0.816 175.295 176.117 -0.009 0.000 0.992 174 I CA -0.887 60.392 61.300 -0.035 0.000 1.268 174 I CB 1.850 39.828 38.000 -0.036 0.000 1.387 174 I HN -0.020 nan 8.210 nan 0.000 0.478 175 V N 8.034 127.942 119.914 -0.009 0.000 2.350 175 V HA 0.286 4.406 4.120 -0.000 0.000 0.285 175 V C -2.271 173.820 176.094 -0.005 0.000 1.014 175 V CA -1.896 60.408 62.300 0.007 0.000 0.831 175 V CB 1.268 33.097 31.823 0.009 0.000 1.000 175 V HN 0.581 nan 8.190 nan 0.000 0.433 176 P HA 0.147 nan 4.420 nan 0.000 0.265 176 P C -0.823 176.463 177.300 -0.023 0.000 1.193 176 P CA -0.122 62.971 63.100 -0.012 0.000 0.765 176 P CB 0.545 32.239 31.700 -0.010 0.000 0.823 177 L N 5.298 126.503 121.223 -0.030 0.000 2.342 177 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 177 L C -1.285 175.560 176.870 -0.043 0.000 0.997 177 L CA -0.520 54.297 54.840 -0.039 0.000 0.838 177 L CB 0.691 42.728 42.059 -0.037 0.000 1.224 177 L HN 0.107 nan 8.230 nan 0.000 0.416 178 I N 5.168 125.705 120.570 -0.056 0.000 2.297 178 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 178 I C -0.003 176.075 176.117 -0.065 0.000 1.033 178 I CA 0.072 61.332 61.300 -0.067 0.000 1.253 178 I CB 0.961 38.912 38.000 -0.080 0.000 1.396 178 I HN 0.567 nan 8.210 nan 0.000 0.476 179 D N 5.284 125.647 120.400 -0.062 0.000 2.256 179 D HA 0.618 5.258 4.640 -0.000 0.000 0.246 179 D C -0.521 175.732 176.300 -0.079 0.000 1.042 179 D CA -0.411 53.560 54.000 -0.048 0.000 0.841 179 D CB 2.210 43.006 40.800 -0.007 0.000 1.223 179 D HN 0.610 nan 8.370 nan 0.000 0.470 180 G N 0.775 109.538 108.800 -0.062 0.000 2.519 180 G HA2 0.677 4.637 3.960 -0.000 0.000 0.307 180 G HA3 0.677 4.637 3.960 -0.000 0.000 0.307 180 G C -0.808 174.070 174.900 -0.036 0.000 1.266 180 G CA -0.761 44.291 45.100 -0.080 0.000 0.970 180 G HN 0.534 nan 8.290 nan 0.000 0.481 181 G N -0.878 107.901 108.800 -0.034 0.000 2.696 181 G HA2 0.659 4.618 3.960 -0.000 0.000 0.295 181 G HA3 0.659 4.618 3.960 -0.000 0.000 0.295 181 G C -1.169 173.736 174.900 0.009 0.000 1.398 181 G CA -0.331 44.779 45.100 0.015 0.000 0.920 181 G HN 0.688 nan 8.290 nan 0.000 0.492 182 T N -0.282 114.284 114.554 0.020 0.000 2.883 182 T HA 0.733 5.083 4.350 -0.000 0.000 0.296 182 T C -1.209 173.507 174.700 0.025 0.000 1.117 182 T CA -0.486 61.623 62.100 0.016 0.000 1.006 182 T CB 2.259 71.115 68.868 -0.019 0.000 1.191 182 T HN 0.590 nan 8.240 nan 0.000 0.508 183 E N 0.577 120.790 120.200 0.021 0.000 2.667 183 E HA 0.423 4.773 4.350 -0.000 0.000 0.386 183 E C 0.204 176.800 176.600 -0.007 0.000 1.000 183 E CA 0.380 56.788 56.400 0.013 0.000 0.722 183 E CB -0.191 29.542 29.700 0.054 0.000 1.529 183 E HN 1.066 nan 8.360 nan 0.000 0.390 184 G N 2.342 111.083 108.800 -0.099 0.000 2.531 184 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.274 184 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.274 184 G C 0.173 174.898 174.900 -0.291 0.000 1.159 184 G CA 0.291 45.250 45.100 -0.236 0.000 0.969 184 G HN 0.437 nan 8.290 nan 0.000 0.554 185 F N 2.512 122.519 119.950 0.095 0.000 2.664 185 F HA 0.414 4.941 4.527 -0.000 0.000 0.301 185 F C 1.370 177.280 175.800 0.182 0.000 1.126 185 F CA 0.578 58.660 58.000 0.137 0.000 1.373 185 F CB 0.307 39.365 39.000 0.097 0.000 1.042 185 F HN 0.084 nan 8.300 nan 0.000 0.535 186 K N -0.264 120.294 120.400 0.264 0.000 2.208 186 K HA 0.791 5.111 4.320 -0.000 0.000 0.247 186 K C 0.089 176.831 176.600 0.236 0.000 0.953 186 K CA -0.761 55.679 56.287 0.256 0.000 0.837 186 K CB 2.052 34.660 32.500 0.179 0.000 1.131 186 K HN 0.110 nan 8.250 nan 0.000 0.431 187 G N 0.761 109.715 108.800 0.256 0.000 2.608 187 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 187 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 187 G C -1.997 172.951 174.900 0.079 0.000 1.425 187 G CA -0.731 44.451 45.100 0.137 0.000 0.787 187 G HN 0.706 nan 8.290 nan 0.000 0.484 188 N N -0.886 117.788 118.700 -0.043 0.000 2.521 188 N HA 0.561 5.301 4.740 -0.000 0.000 0.269 188 N C -0.996 174.330 175.510 -0.307 0.000 1.079 188 N CA -0.272 52.654 53.050 -0.208 0.000 0.980 188 N CB 1.791 40.142 38.487 -0.226 0.000 1.667 188 N HN 1.037 nan 8.380 nan 0.000 0.498 189 A N 1.137 123.707 122.820 -0.416 0.000 2.330 189 A HA 0.976 5.296 4.320 -0.000 0.000 0.329 189 A C -0.752 176.539 177.584 -0.489 0.000 1.135 189 A CA -0.383 51.446 52.037 -0.345 0.000 0.817 189 A CB 1.439 20.287 19.000 -0.253 0.000 1.269 189 A HN 1.159 nan 8.150 nan 0.000 0.469 190 A N 0.698 123.338 122.820 -0.300 0.000 2.459 190 A HA 0.607 4.927 4.320 -0.000 0.000 0.296 190 A C -1.310 176.207 177.584 -0.112 0.000 1.039 190 A CA -0.343 51.565 52.037 -0.215 0.000 0.698 190 A CB 1.313 20.249 19.000 -0.107 0.000 1.261 190 A HN 1.181 nan 8.150 nan 0.000 0.405 191 V N 4.303 124.166 119.914 -0.085 0.000 2.328 191 V HA 0.381 4.500 4.120 -0.000 0.000 0.278 191 V C -0.109 175.967 176.094 -0.029 0.000 1.021 191 V CA -0.069 62.196 62.300 -0.059 0.000 0.838 191 V CB 0.711 32.498 31.823 -0.060 0.000 0.999 191 V HN 0.733 nan 8.190 nan 0.000 0.447 192 I N 5.671 126.229 120.570 -0.021 0.000 2.525 192 I HA 0.505 4.675 4.170 -0.000 0.000 0.301 192 I C -0.529 175.583 176.117 -0.009 0.000 0.992 192 I CA -0.671 60.625 61.300 -0.006 0.000 1.162 192 I CB 1.920 39.920 38.000 -0.000 0.000 1.332 192 I HN 0.360 nan 8.210 nan 0.000 0.458 193 L N 6.656 127.878 121.223 -0.001 0.000 2.492 193 L HA 0.371 4.711 4.340 -0.000 0.000 0.258 193 L C -2.510 174.361 176.870 0.001 0.000 1.028 193 L CA -1.807 53.032 54.840 -0.003 0.000 0.900 193 L CB 1.422 43.482 42.059 0.002 0.000 1.191 193 L HN 0.240 nan 8.230 nan 0.000 0.459 194 P HA -0.064 nan 4.420 nan 0.000 0.263 194 P C 0.930 178.235 177.300 0.009 0.000 1.168 194 P CA 0.912 64.012 63.100 -0.001 0.000 0.759 194 P CB 0.540 32.230 31.700 -0.018 0.000 0.782 195 G N 2.195 111.021 108.800 0.043 0.000 2.273 195 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.280 195 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.280 195 G C 0.374 175.307 174.900 0.055 0.000 1.047 195 G CA 0.613 45.760 45.100 0.079 0.000 0.869 195 G HN 0.536 nan 8.290 nan 0.000 0.502 196 M N -2.610 117.016 119.600 0.044 0.000 1.538 196 M HA 0.049 4.529 4.480 -0.000 0.000 0.174 196 M C 0.730 177.052 176.300 0.037 0.000 1.189 196 M CA 0.555 55.877 55.300 0.038 0.000 0.763 196 M CB 0.423 33.037 32.600 0.023 0.000 1.633 196 M HN 0.100 nan 8.290 nan 0.000 0.618 197 T N 1.589 116.161 114.554 0.031 0.000 2.927 197 T HA 0.642 4.991 4.350 -0.000 0.000 0.281 197 T C -0.190 174.532 174.700 0.036 0.000 0.998 197 T CA -0.316 61.803 62.100 0.032 0.000 1.019 197 T CB 1.603 70.484 68.868 0.023 0.000 1.061 197 T HN 0.328 nan 8.240 nan 0.000 0.518 198 A N 0.986 123.830 122.820 0.040 0.000 2.540 198 A HA 0.368 4.688 4.320 -0.000 0.000 0.239 198 A C 0.950 178.559 177.584 0.041 0.000 1.061 198 A CA -0.547 51.516 52.037 0.043 0.000 0.758 198 A CB -0.795 18.235 19.000 0.049 0.000 0.991 198 A HN 1.082 nan 8.150 nan 0.000 0.502 199 C N 1.498 120.822 119.300 0.041 0.000 2.354 199 C HA 0.660 5.120 4.460 -0.000 0.000 0.381 199 C C 1.779 176.800 174.990 0.052 0.000 1.240 199 C CA -0.679 58.363 59.018 0.039 0.000 2.089 199 C CB -0.180 27.578 27.740 0.030 0.000 2.234 199 C HN 0.855 nan 8.230 nan 0.000 0.544 200 I N 0.436 121.042 120.570 0.060 0.000 2.194 200 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 200 I C 2.649 178.826 176.117 0.100 0.000 1.093 200 I CA 2.063 63.420 61.300 0.094 0.000 1.355 200 I CB -0.401 37.664 38.000 0.109 0.000 1.046 200 I HN 0.839 nan 8.210 nan 0.000 0.413 201 E N 0.156 120.401 120.200 0.075 0.000 2.110 201 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 201 E C 2.242 178.881 176.600 0.066 0.000 0.988 201 E CA 1.136 57.580 56.400 0.073 0.000 0.804 201 E CB -0.264 29.468 29.700 0.052 0.000 0.745 201 E HN 0.469 nan 8.360 nan 0.000 0.458 202 C N -0.177 119.156 119.300 0.054 0.000 2.413 202 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 202 C C 2.285 177.297 174.990 0.037 0.000 1.265 202 C CA 1.770 60.815 59.018 0.045 0.000 1.752 202 C CB -1.127 26.638 27.740 0.042 0.000 1.998 202 C HN 0.613 nan 8.230 nan 0.000 0.489 203 T N -2.353 112.222 114.554 0.036 0.000 3.215 203 T HA 0.189 4.539 4.350 -0.000 0.000 0.271 203 T C 0.999 175.704 174.700 0.008 0.000 1.012 203 T CA -0.114 61.987 62.100 0.002 0.000 0.899 203 T CB -0.293 68.555 68.868 -0.034 0.000 1.089 203 T HN 0.206 nan 8.240 nan 0.000 0.552 204 L N 1.601 122.873 121.223 0.080 0.000 2.349 204 L HA 0.098 4.438 4.340 -0.000 0.000 0.220 204 L C 1.929 178.901 176.870 0.171 0.000 1.130 204 L CA 1.686 56.633 54.840 0.177 0.000 0.791 204 L CB -0.479 41.675 42.059 0.157 0.000 0.918 204 L HN 0.392 nan 8.230 nan 0.000 0.444 205 E N -1.139 119.105 120.200 0.074 0.000 2.489 205 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 205 E C 1.839 178.457 176.600 0.029 0.000 1.057 205 E CA 0.006 56.444 56.400 0.064 0.000 0.866 205 E CB 0.047 29.769 29.700 0.036 0.000 0.916 205 E HN 0.539 nan 8.360 nan 0.000 0.500 206 L N 0.170 121.362 121.223 -0.050 0.000 2.478 206 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 206 L C 0.447 177.264 176.870 -0.088 0.000 1.140 206 L CA 0.287 55.066 54.840 -0.102 0.000 0.842 206 L CB -0.179 41.763 42.059 -0.195 0.000 0.953 206 L HN 0.120 nan 8.230 nan 0.000 0.452 207 Y N 1.872 122.213 120.300 0.068 0.000 2.377 207 Y HA 0.147 4.697 4.550 -0.000 0.000 0.330 207 Y C -1.294 174.637 175.900 0.052 0.000 1.108 207 Y CA -2.310 55.830 58.100 0.066 0.000 1.308 207 Y CB 0.111 38.604 38.460 0.055 0.000 1.216 207 Y HN -0.015 nan 8.280 nan 0.000 0.518 208 P HA 0.074 nan 4.420 nan 0.000 0.271 208 P C -2.515 174.853 177.300 0.113 0.000 1.244 208 P CA -1.040 62.141 63.100 0.135 0.000 0.793 208 P CB 0.096 31.868 31.700 0.120 0.000 0.984 209 P HA 0.187 nan 4.420 nan 0.000 0.276 209 P C -0.883 176.435 177.300 0.030 0.000 1.244 209 P CA -0.294 62.837 63.100 0.051 0.000 0.801 209 P CB 0.747 32.474 31.700 0.044 0.000 1.006 210 Q N 0.046 119.848 119.800 0.003 0.000 2.293 210 Q HA 0.477 4.817 4.340 -0.000 0.000 0.261 210 Q C -0.744 175.224 176.000 -0.054 0.000 0.960 210 Q CA -1.160 54.625 55.803 -0.030 0.000 0.882 210 Q CB 1.217 29.922 28.738 -0.054 0.000 1.275 210 Q HN 0.103 nan 8.270 nan 0.000 0.445 211 V N 3.337 123.202 119.914 -0.081 0.000 2.425 211 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 211 V C -0.458 175.464 176.094 -0.286 0.000 1.017 211 V CA -0.098 62.136 62.300 -0.110 0.000 1.062 211 V CB -0.447 31.341 31.823 -0.058 0.000 0.997 211 V HN 0.724 nan 8.190 nan 0.000 0.476 212 N N 5.204 123.815 118.700 -0.148 0.000 2.707 212 N HA 0.407 5.146 4.740 -0.000 0.000 0.235 212 N C -0.483 175.039 175.510 0.020 0.000 1.028 212 N CA -0.318 52.643 53.050 -0.149 0.000 0.906 212 N CB 0.558 39.010 38.487 -0.060 0.000 1.131 212 N HN 0.552 nan 8.380 nan 0.000 0.509 213 F N 2.049 122.008 119.950 0.015 0.000 2.571 213 F HA 0.106 4.633 4.527 -0.000 0.000 0.390 213 F C -1.339 174.438 175.800 -0.037 0.000 1.043 213 F CA -1.612 56.377 58.000 -0.018 0.000 1.164 213 F CB 0.093 39.079 39.000 -0.023 0.000 1.049 213 F HN 0.180 nan 8.300 nan 0.000 0.552 214 P HA -0.051 nan 4.420 nan 0.000 0.267 214 P C 0.845 178.167 177.300 0.037 0.000 1.209 214 P CA -0.099 63.038 63.100 0.061 0.000 0.763 214 P CB 0.705 32.424 31.700 0.032 0.000 0.816 215 M N 3.546 123.176 119.600 0.049 0.000 2.331 215 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 215 M C 1.472 177.783 176.300 0.018 0.000 1.072 215 M CA 2.160 57.490 55.300 0.049 0.000 1.065 215 M CB -0.552 32.082 32.600 0.057 0.000 1.392 215 M HN 0.427 nan 8.290 nan 0.000 0.427 216 A N -0.254 122.567 122.820 0.001 0.000 1.933 216 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 216 A C 1.976 179.523 177.584 -0.062 0.000 1.175 216 A CA 2.215 54.242 52.037 -0.016 0.000 0.628 216 A CB -1.104 17.891 19.000 -0.008 0.000 0.814 216 A HN 0.689 nan 8.150 nan 0.000 0.444 217 T N -2.938 111.551 114.554 -0.109 0.000 3.129 217 T HA 0.279 4.628 4.350 -0.000 0.000 0.251 217 T C 1.475 175.983 174.700 -0.320 0.000 1.117 217 T CA 0.704 62.676 62.100 -0.213 0.000 1.034 217 T CB -0.281 68.423 68.868 -0.273 0.000 0.968 217 T HN 0.353 nan 8.240 nan 0.000 0.526 218 I N 0.426 120.877 120.570 -0.197 0.000 2.867 218 I HA 0.260 4.430 4.170 -0.000 0.000 0.265 218 I C 2.794 178.828 176.117 -0.138 0.000 1.162 218 I CA 0.741 61.956 61.300 -0.141 0.000 1.471 218 I CB -0.134 37.889 38.000 0.038 0.000 1.123 218 I HN 0.352 nan 8.210 nan 0.000 0.440 219 A N -0.090 122.673 122.820 -0.095 0.000 1.909 219 A HA 0.026 4.346 4.320 -0.000 0.000 0.209 219 A C 2.325 179.803 177.584 -0.177 0.000 1.247 219 A CA 0.832 52.789 52.037 -0.134 0.000 0.660 219 A CB -0.406 18.628 19.000 0.055 0.000 0.910 219 A HN 0.219 nan 8.150 nan 0.000 0.465 220 S N 0.037 115.681 115.700 -0.093 0.000 2.414 220 S HA 0.113 4.583 4.470 -0.000 0.000 0.227 220 S C 0.784 175.360 174.600 -0.039 0.000 1.022 220 S CA 1.272 59.446 58.200 -0.043 0.000 0.958 220 S CB -0.186 63.005 63.200 -0.016 0.000 0.797 220 S HN 0.702 nan 8.310 nan 0.000 0.493 221 M N -0.099 119.431 119.600 -0.116 0.000 2.167 221 M HA 0.487 4.967 4.480 -0.000 0.000 0.218 221 M C -3.612 172.578 176.300 -0.184 0.000 0.968 221 M CA -1.688 53.555 55.300 -0.095 0.000 1.004 221 M CB 1.604 34.192 32.600 -0.021 0.000 2.485 221 M HN -0.281 nan 8.290 nan 0.000 0.404 222 P HA 0.475 nan 4.420 nan 0.000 0.277 222 P C -0.359 176.929 177.300 -0.020 0.000 1.240 222 P CA -0.293 62.671 63.100 -0.226 0.000 0.798 222 P CB 1.095 32.495 31.700 -0.500 0.000 0.979 223 R N 0.482 121.093 120.500 0.184 0.000 2.871 223 R HA 0.298 4.638 4.340 -0.000 0.000 0.176 223 R C 0.222 176.420 176.300 -0.170 0.000 0.830 223 R CA -0.056 56.055 56.100 0.018 0.000 1.160 223 R CB 0.082 30.417 30.300 0.058 0.000 1.614 223 R HN 0.296 nan 8.270 nan 0.000 0.596 224 L N 1.384 122.295 121.223 -0.520 0.000 2.332 224 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 224 L C -1.947 174.721 176.870 -0.336 0.000 1.016 224 L CA -2.265 52.263 54.840 -0.520 0.000 0.809 224 L CB 1.176 42.761 42.059 -0.790 0.000 1.280 224 L HN -0.285 nan 8.230 nan 0.000 0.447 225 P HA -0.070 nan 4.420 nan 0.000 0.221 225 P C 0.821 178.087 177.300 -0.056 0.000 1.150 225 P CA 0.776 63.828 63.100 -0.081 0.000 0.800 225 P CB 0.361 32.043 31.700 -0.030 0.000 0.787 226 E N -1.531 118.604 120.200 -0.109 0.000 2.153 226 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 226 E C 1.725 178.348 176.600 0.037 0.000 0.988 226 E CA 1.172 57.582 56.400 0.018 0.000 0.811 226 E CB -0.777 28.962 29.700 0.065 0.000 0.746 226 E HN 0.534 nan 8.360 nan 0.000 0.466 227 H N -1.820 117.103 119.070 -0.245 0.000 2.428 227 H HA -0.013 4.543 4.556 -0.000 0.000 0.296 227 H C 1.663 176.920 175.328 -0.119 0.000 1.062 227 H CA 0.787 56.672 56.048 -0.272 0.000 1.350 227 H CB 0.149 29.707 29.762 -0.339 0.000 1.403 227 H HN 0.235 nan 8.280 nan 0.000 0.533 228 C N 0.319 119.637 119.300 0.029 0.000 2.467 228 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 228 C C 2.659 177.712 174.990 0.104 0.000 1.347 228 C CA 0.151 59.183 59.018 0.023 0.000 1.748 228 C CB -0.544 27.184 27.740 -0.020 0.000 1.977 228 C HN 0.487 nan 8.230 nan 0.000 0.501 229 I N 1.030 121.660 120.570 0.101 0.000 2.133 229 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 229 I C 2.669 178.873 176.117 0.144 0.000 1.074 229 I CA 1.530 62.898 61.300 0.115 0.000 1.342 229 I CB -0.678 37.386 38.000 0.107 0.000 1.053 229 I HN 0.204 nan 8.210 nan 0.000 0.404 230 E N 0.740 121.052 120.200 0.187 0.000 2.187 230 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 230 E C 1.986 178.698 176.600 0.187 0.000 1.004 230 E CA 1.680 58.204 56.400 0.207 0.000 0.813 230 E CB -0.419 29.489 29.700 0.347 0.000 0.736 230 E HN 0.522 nan 8.360 nan 0.000 0.468 231 Y N -0.270 120.070 120.300 0.066 0.000 2.133 231 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 231 Y C 1.985 177.935 175.900 0.083 0.000 1.134 231 Y CA 1.660 59.790 58.100 0.050 0.000 1.133 231 Y CB -0.430 38.030 38.460 0.001 0.000 0.987 231 Y HN -0.070 nan 8.280 nan 0.000 0.502 232 V N 2.089 122.027 119.914 0.041 0.000 3.026 232 V HA -0.225 3.895 4.120 -0.000 0.000 0.265 232 V C 2.352 178.507 176.094 0.102 0.000 1.121 232 V CA 2.122 64.412 62.300 -0.016 0.000 1.142 232 V CB -0.886 30.956 31.823 0.032 0.000 0.730 232 V HN 0.466 nan 8.190 nan 0.000 0.503 233 R N -0.070 120.472 120.500 0.070 0.000 2.121 233 R HA 0.135 4.475 4.340 -0.000 0.000 0.206 233 R C 2.171 178.482 176.300 0.019 0.000 1.094 233 R CA 0.732 56.865 56.100 0.055 0.000 1.055 233 R CB -0.136 30.167 30.300 0.005 0.000 0.964 233 R HN 0.433 nan 8.270 nan 0.000 0.473 234 M N 0.505 120.112 119.600 0.011 0.000 2.514 234 M HA 0.110 4.590 4.480 -0.000 0.000 0.258 234 M C 0.689 176.989 176.300 -0.001 0.000 1.119 234 M CA 1.014 56.320 55.300 0.010 0.000 1.111 234 M CB 0.465 33.086 32.600 0.035 0.000 1.390 234 M HN 0.286 nan 8.290 nan 0.000 0.475 235 L N -1.650 119.521 121.223 -0.088 0.000 2.862 235 L HA 0.073 4.413 4.340 -0.000 0.000 0.169 235 L C 2.219 178.979 176.870 -0.183 0.000 1.164 235 L CA 0.108 54.850 54.840 -0.163 0.000 0.858 235 L CB -0.798 41.092 42.059 -0.281 0.000 1.329 235 L HN 0.130 nan 8.230 nan 0.000 0.514 236 Q N 0.252 119.809 119.800 -0.404 0.000 2.077 236 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 236 Q C 2.090 178.168 176.000 0.130 0.000 0.989 236 Q CA 2.387 58.096 55.803 -0.157 0.000 0.853 236 Q CB -0.175 28.470 28.738 -0.154 0.000 0.907 236 Q HN 0.552 nan 8.270 nan 0.000 0.418 237 W N 1.063 122.396 121.300 0.055 0.000 2.333 237 W HA -0.127 4.533 4.660 -0.000 0.000 0.316 237 W C -1.164 175.349 176.519 -0.010 0.000 1.215 237 W CA 1.592 58.989 57.345 0.087 0.000 1.278 237 W CB -1.497 28.003 29.460 0.067 0.000 1.154 237 W HN 0.184 nan 8.180 nan 0.000 0.486 238 P HA -0.184 nan 4.420 nan 0.000 0.217 238 P C 1.522 178.835 177.300 0.021 0.000 1.150 238 P CA 2.609 65.800 63.100 0.153 0.000 0.832 238 P CB -0.244 31.537 31.700 0.136 0.000 0.787 239 K N 0.887 121.298 120.400 0.019 0.000 2.032 239 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 239 K C 0.952 177.533 176.600 -0.032 0.000 1.048 239 K CA 1.492 57.780 56.287 0.001 0.000 0.927 239 K CB -0.422 32.087 32.500 0.016 0.000 0.712 239 K HN 0.258 nan 8.250 nan 0.000 0.441 240 E N 0.807 120.968 120.200 -0.065 0.000 3.588 240 E HA 0.104 4.454 4.350 -0.000 0.000 0.213 240 E C -0.967 175.455 176.600 -0.298 0.000 1.168 240 E CA -0.535 55.798 56.400 -0.112 0.000 1.254 240 E CB 0.328 30.015 29.700 -0.021 0.000 1.302 240 E HN -0.002 nan 8.360 nan 0.000 0.429 241 Q N 1.595 121.180 119.800 -0.358 0.000 3.836 241 Q HA -0.133 4.207 4.340 -0.000 0.000 0.390 241 Q C -1.606 173.999 176.000 -0.659 0.000 1.040 241 Q CA 0.143 55.616 55.803 -0.550 0.000 1.322 241 Q CB 0.054 28.616 28.738 -0.294 0.000 1.002 241 Q HN 0.495 nan 8.270 nan 0.000 0.457 242 P HA -0.080 nan 4.420 nan 0.000 0.217 242 P C 0.050 177.021 177.300 -0.548 0.000 1.151 242 P CA 1.045 63.469 63.100 -1.127 0.000 0.828 242 P CB 0.247 30.616 31.700 -2.218 0.000 0.788 243 F N -0.306 119.235 119.950 -0.681 0.000 2.798 243 F HA 0.557 5.084 4.527 -0.000 0.000 0.333 243 F C 1.060 176.769 175.800 -0.152 0.000 1.324 243 F CA -0.532 57.325 58.000 -0.239 0.000 1.183 243 F CB 0.026 39.084 39.000 0.096 0.000 1.132 243 F HN -0.078 nan 8.300 nan 0.000 0.521 244 G N 0.688 109.427 108.800 -0.101 0.000 2.712 244 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 244 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 244 G C -0.506 174.348 174.900 -0.076 0.000 1.321 244 G CA -1.159 43.900 45.100 -0.069 0.000 0.813 244 G HN 0.269 nan 8.290 nan 0.000 0.599 245 E N 0.118 120.282 120.200 -0.061 0.000 2.383 245 E HA 0.432 4.782 4.350 -0.000 0.000 0.264 245 E C 1.472 178.068 176.600 -0.006 0.000 1.050 245 E CA 0.653 57.023 56.400 -0.049 0.000 0.896 245 E CB 0.864 30.539 29.700 -0.041 0.000 0.982 245 E HN 2.130 nan 8.360 nan 0.000 0.424 246 G N 1.438 110.243 108.800 0.009 0.000 2.257 246 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 246 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 246 G C 0.425 175.371 174.900 0.077 0.000 0.984 246 G CA 0.377 45.501 45.100 0.039 0.000 0.626 246 G HN 0.413 nan 8.290 nan 0.000 0.540 247 V N 3.071 123.043 119.914 0.097 0.000 2.446 247 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 247 V C -0.918 175.338 176.094 0.270 0.000 1.030 247 V CA -0.867 61.531 62.300 0.164 0.000 1.033 247 V CB 0.793 32.729 31.823 0.189 0.000 0.993 247 V HN 0.174 nan 8.190 nan 0.000 0.477 248 P HA 0.105 nan 4.420 nan 0.000 0.271 248 P C -0.501 176.803 177.300 0.006 0.000 1.244 248 P CA -0.538 62.633 63.100 0.117 0.000 0.793 248 P CB 0.444 32.166 31.700 0.037 0.000 0.984 249 L N 1.977 122.977 121.223 -0.371 0.000 2.283 249 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 249 L C -0.351 176.324 176.870 -0.325 0.000 1.073 249 L CA -0.117 54.219 54.840 -0.839 0.000 0.822 249 L CB -0.485 40.869 42.059 -1.175 0.000 1.186 249 L HN 0.174 nan 8.230 nan 0.000 0.436 250 D N 3.081 123.480 120.400 -0.002 0.000 2.396 250 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 250 D C 1.329 177.623 176.300 -0.010 0.000 1.121 250 D CA 0.191 54.208 54.000 0.029 0.000 0.853 250 D CB 1.437 42.245 40.800 0.013 0.000 1.043 250 D HN 0.665 nan 8.370 nan 0.000 0.500 251 G N 3.081 111.838 108.800 -0.073 0.000 2.501 251 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 251 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 251 G C 0.821 175.694 174.900 -0.044 0.000 1.114 251 G CA 0.310 45.368 45.100 -0.069 0.000 0.757 251 G HN 0.574 nan 8.290 nan 0.000 0.559 252 D N -0.077 120.297 120.400 -0.042 0.000 2.388 252 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 252 D C -0.561 175.715 176.300 -0.040 0.000 1.133 252 D CA -0.048 53.932 54.000 -0.033 0.000 0.831 252 D CB 0.678 41.459 40.800 -0.030 0.000 0.962 252 D HN 0.214 nan 8.370 nan 0.000 0.502 253 D N 0.496 120.856 120.400 -0.067 0.000 2.461 253 D HA 0.186 4.825 4.640 -0.000 0.000 0.240 253 D C -1.761 174.527 176.300 -0.019 0.000 1.094 253 D CA -2.243 51.685 54.000 -0.119 0.000 0.868 253 D CB 2.055 42.621 40.800 -0.390 0.000 1.062 253 D HN -0.248 nan 8.370 nan 0.000 0.530 254 P HA -0.225 nan 4.420 nan 0.000 0.220 254 P C 0.662 178.099 177.300 0.230 0.000 1.155 254 P CA 1.397 64.594 63.100 0.160 0.000 0.880 254 P CB 0.251 32.025 31.700 0.123 0.000 0.790 255 E N -2.416 117.909 120.200 0.209 0.000 2.268 255 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 255 E C 1.917 178.814 176.600 0.496 0.000 0.995 255 E CA 0.682 57.320 56.400 0.396 0.000 0.836 255 E CB -0.378 29.631 29.700 0.515 0.000 0.763 255 E HN 0.560 nan 8.360 nan 0.000 0.491 256 H N 0.119 119.224 119.070 0.059 0.000 2.294 256 H HA 0.030 4.586 4.556 -0.000 0.000 0.306 256 H C 2.287 177.779 175.328 0.273 0.000 1.065 256 H CA 0.691 56.733 56.048 -0.009 0.000 1.343 256 H CB 0.239 29.850 29.762 -0.251 0.000 1.396 256 H HN 0.053 nan 8.280 nan 0.000 0.506 257 I N 0.836 121.600 120.570 0.323 0.000 2.226 257 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 257 I C 2.521 178.908 176.117 0.451 0.000 1.100 257 I CA 1.127 62.588 61.300 0.268 0.000 1.374 257 I CB -0.139 37.928 38.000 0.112 0.000 1.057 257 I HN 0.259 nan 8.210 nan 0.000 0.413 258 Q N 0.210 120.335 119.800 0.543 0.000 2.291 258 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 258 Q C 1.788 178.123 176.000 0.558 0.000 0.976 258 Q CA 1.618 57.769 55.803 0.580 0.000 0.875 258 Q CB -0.381 28.590 28.738 0.389 0.000 0.927 258 Q HN 0.579 nan 8.270 nan 0.000 0.450 259 W N -0.236 121.308 121.300 0.408 0.000 2.441 259 W HA 0.068 4.728 4.660 -0.000 0.000 0.302 259 W C 1.486 178.198 176.519 0.323 0.000 1.191 259 W CA 1.130 58.702 57.345 0.378 0.000 1.327 259 W CB -0.158 29.594 29.460 0.487 0.000 1.128 259 W HN 0.113 nan 8.180 nan 0.000 0.522 260 I N 0.139 120.937 120.570 0.381 0.000 2.226 260 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 260 I C 2.397 178.550 176.117 0.061 0.000 1.100 260 I CA 1.378 62.751 61.300 0.121 0.000 1.374 260 I CB -0.978 37.169 38.000 0.246 0.000 1.057 260 I HN -0.032 nan 8.210 nan 0.000 0.413 261 F N 2.060 122.054 119.950 0.073 0.000 2.192 261 F HA -0.312 4.215 4.527 0.000 0.000 0.301 261 F C 2.423 178.234 175.800 0.018 0.000 1.079 261 F CA 2.000 60.055 58.000 0.092 0.000 1.303 261 F CB -0.441 38.727 39.000 0.279 0.000 1.024 261 F HN 0.041 nan 8.300 nan 0.000 0.494 262 Q N 0.868 120.562 119.800 -0.176 0.000 1.916 262 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 262 Q C 2.216 177.997 176.000 -0.365 0.000 0.983 262 Q CA 1.891 57.495 55.803 -0.333 0.000 0.846 262 Q CB -0.340 28.250 28.738 -0.246 0.000 0.909 262 Q HN 0.089 nan 8.270 nan 0.000 0.427 263 K N 0.130 120.242 120.400 -0.481 0.000 2.293 263 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 263 K C 2.179 178.665 176.600 -0.190 0.000 1.045 263 K CA 1.254 57.312 56.287 -0.381 0.000 0.933 263 K CB -0.433 31.707 32.500 -0.600 0.000 0.736 263 K HN 0.141 nan 8.250 nan 0.000 0.463 264 S N 1.070 116.663 115.700 -0.178 0.000 2.387 264 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 264 S C 1.974 176.506 174.600 -0.113 0.000 1.026 264 S CA 0.481 58.631 58.200 -0.083 0.000 0.972 264 S CB -0.032 63.149 63.200 -0.032 0.000 0.814 264 S HN 0.205 nan 8.310 nan 0.000 0.477 265 L N 1.308 122.393 121.223 -0.229 0.000 2.131 265 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 265 L C 2.438 179.237 176.870 -0.117 0.000 1.092 265 L CA 1.104 55.817 54.840 -0.212 0.000 0.759 265 L CB -0.489 41.358 42.059 -0.352 0.000 0.903 265 L HN 0.378 nan 8.230 nan 0.000 0.435 266 E N -0.036 120.096 120.200 -0.112 0.000 2.017 266 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 266 E C 2.200 178.803 176.600 0.005 0.000 0.997 266 E CA 1.330 57.698 56.400 -0.054 0.000 0.804 266 E CB -0.127 29.540 29.700 -0.055 0.000 0.757 266 E HN 0.328 nan 8.360 nan 0.000 0.448 267 R N 1.055 121.571 120.500 0.026 0.000 2.083 267 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 267 R C 2.269 178.632 176.300 0.106 0.000 1.137 267 R CA 1.648 57.796 56.100 0.081 0.000 0.951 267 R CB -0.367 29.963 30.300 0.050 0.000 0.851 267 R HN 0.155 nan 8.270 nan 0.000 0.434 268 A N 0.022 122.861 122.820 0.032 0.000 1.883 268 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 268 A C 2.298 179.921 177.584 0.066 0.000 1.186 268 A CA 2.045 54.103 52.037 0.035 0.000 0.624 268 A CB -1.109 17.888 19.000 -0.006 0.000 0.822 268 A HN 0.528 nan 8.150 nan 0.000 0.444 269 S N -0.944 114.773 115.700 0.029 0.000 2.368 269 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 269 S C 2.224 176.840 174.600 0.026 0.000 1.030 269 S CA 1.739 59.949 58.200 0.016 0.000 0.999 269 S CB -0.391 62.802 63.200 -0.011 0.000 0.844 269 S HN 0.692 nan 8.310 nan 0.000 0.459 270 Q N -1.306 118.524 119.800 0.050 0.000 2.170 270 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 270 Q C 0.754 176.703 176.000 -0.086 0.000 0.976 270 Q CA 1.485 57.283 55.803 -0.008 0.000 0.858 270 Q CB -0.119 28.633 28.738 0.023 0.000 0.907 270 Q HN 0.765 nan 8.270 nan 0.000 0.433 271 Y N 0.512 120.785 120.300 -0.044 0.000 2.485 271 Y HA 0.224 4.774 4.550 0.000 0.000 0.260 271 Y C -0.209 175.671 175.900 -0.033 0.000 1.173 271 Y CA -0.242 57.832 58.100 -0.042 0.000 1.252 271 Y CB 0.575 39.005 38.460 -0.050 0.000 1.123 271 Y HN 0.120 nan 8.280 nan 0.000 0.524 272 N N 1.095 119.842 118.700 0.080 0.000 2.746 272 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 272 N C -0.967 174.572 175.510 0.049 0.000 1.055 272 N CA 0.773 53.849 53.050 0.042 0.000 0.699 272 N CB -1.567 36.932 38.487 0.021 0.000 0.919 272 N HN 0.355 nan 8.380 nan 0.000 0.548 273 I N 1.113 121.712 120.570 0.049 0.000 2.410 273 I HA 0.267 4.436 4.170 -0.000 0.000 0.286 273 I C 0.705 176.827 176.117 0.009 0.000 1.009 273 I CA -0.539 60.774 61.300 0.021 0.000 1.111 273 I CB 1.352 39.358 38.000 0.009 0.000 1.262 273 I HN -0.134 nan 8.210 nan 0.000 0.443 274 R N 3.701 124.204 120.500 0.005 0.000 2.500 274 R HA 0.618 4.958 4.340 -0.000 0.000 0.277 274 R C 0.897 177.202 176.300 0.009 0.000 1.026 274 R CA 0.053 56.159 56.100 0.010 0.000 1.058 274 R CB 1.138 31.444 30.300 0.011 0.000 1.078 274 R HN 0.946 nan 8.270 nan 0.000 0.509 275 G N 0.226 109.042 108.800 0.027 0.000 2.231 275 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 275 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 275 G C -0.005 174.932 174.900 0.062 0.000 0.996 275 G CA -0.391 44.730 45.100 0.035 0.000 0.645 275 G HN 0.402 nan 8.290 nan 0.000 0.498 276 V N 2.844 122.799 119.914 0.068 0.000 2.382 276 V HA 0.435 4.555 4.120 -0.000 0.000 0.250 276 V C 1.136 177.385 176.094 0.258 0.000 1.069 276 V CA 1.307 63.678 62.300 0.117 0.000 1.130 276 V CB 0.208 32.064 31.823 0.054 0.000 1.165 276 V HN 0.470 nan 8.190 nan 0.000 0.483 277 T N 2.885 117.594 114.554 0.258 0.000 2.912 277 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 277 T C 0.658 175.535 174.700 0.294 0.000 0.989 277 T CA -0.291 61.989 62.100 0.301 0.000 0.995 277 T CB 1.043 69.991 68.868 0.134 0.000 1.077 277 T HN 0.560 nan 8.240 nan 0.000 0.531 278 Y N 1.826 121.969 120.300 -0.262 0.000 2.220 278 Y HA 0.094 4.644 4.550 -0.000 0.000 0.291 278 Y C 2.680 178.434 175.900 -0.242 0.000 1.129 278 Y CA 1.825 59.461 58.100 -0.774 0.000 1.161 278 Y CB -0.134 37.690 38.460 -1.061 0.000 0.997 278 Y HN 0.648 nan 8.280 nan 0.000 0.522 279 R N -0.165 120.241 120.500 -0.156 0.000 2.127 279 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 279 R C 2.002 178.228 176.300 -0.125 0.000 1.134 279 R CA 1.687 57.704 56.100 -0.139 0.000 0.975 279 R CB -0.510 29.776 30.300 -0.022 0.000 0.865 279 R HN 0.469 nan 8.270 nan 0.000 0.447 280 L N 0.393 121.584 121.223 -0.054 0.000 2.179 280 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 280 L C 1.771 178.626 176.870 -0.025 0.000 1.096 280 L CA 1.830 56.664 54.840 -0.010 0.000 0.779 280 L CB -0.329 41.757 42.059 0.046 0.000 0.922 280 L HN 0.114 nan 8.230 nan 0.000 0.443 281 T N -0.885 113.640 114.554 -0.049 0.000 2.867 281 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 281 T C 1.771 176.390 174.700 -0.135 0.000 1.057 281 T CA 0.930 63.008 62.100 -0.037 0.000 1.136 281 T CB -0.097 68.792 68.868 0.035 0.000 0.874 281 T HN 0.350 nan 8.240 nan 0.000 0.466 282 Q N 0.905 120.550 119.800 -0.259 0.000 1.917 282 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 282 Q C 2.825 178.757 176.000 -0.114 0.000 0.988 282 Q CA 1.999 57.664 55.803 -0.229 0.000 0.851 282 Q CB -1.263 27.319 28.738 -0.259 0.000 0.916 282 Q HN 0.564 nan 8.270 nan 0.000 0.424 283 G N 0.585 109.334 108.800 -0.084 0.000 2.469 283 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 283 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 283 G C 1.638 176.523 174.900 -0.024 0.000 1.150 283 G CA 1.387 46.460 45.100 -0.044 0.000 0.763 283 G HN 0.262 nan 8.290 nan 0.000 0.561 284 V N 0.213 120.124 119.914 -0.004 0.000 2.407 284 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 284 V C 2.953 179.047 176.094 -0.000 0.000 1.055 284 V CA 1.508 63.824 62.300 0.028 0.000 1.049 284 V CB -0.271 31.598 31.823 0.077 0.000 0.662 284 V HN 0.271 nan 8.190 nan 0.000 0.455 285 V N -0.429 119.469 119.914 -0.025 0.000 2.256 285 V HA -0.152 3.968 4.120 -0.000 0.000 0.240 285 V C 2.166 178.222 176.094 -0.063 0.000 1.036 285 V CA 1.659 63.929 62.300 -0.050 0.000 1.008 285 V CB -0.572 31.211 31.823 -0.066 0.000 0.648 285 V HN 0.445 nan 8.190 nan 0.000 0.453 286 K N -0.209 120.153 120.400 -0.063 0.000 2.555 286 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 286 K C 0.537 177.105 176.600 -0.052 0.000 1.032 286 K CA -0.059 56.193 56.287 -0.060 0.000 1.004 286 K CB -0.046 32.420 32.500 -0.057 0.000 0.804 286 K HN 0.101 nan 8.250 nan 0.000 0.496 287 R N 0.893 121.364 120.500 -0.049 0.000 3.405 287 R HA -0.156 4.184 4.340 -0.000 0.000 0.258 287 R C -0.620 175.657 176.300 -0.039 0.000 1.030 287 R CA 0.306 56.378 56.100 -0.047 0.000 0.691 287 R CB -2.459 27.806 30.300 -0.057 0.000 1.093 287 R HN 0.268 nan 8.270 nan 0.000 0.448 288 I N 0.689 121.238 120.570 -0.035 0.000 2.710 288 I HA -0.033 4.136 4.170 -0.000 0.000 0.286 288 I C 1.109 177.211 176.117 -0.024 0.000 1.181 288 I CA 0.610 61.891 61.300 -0.031 0.000 1.430 288 I CB 0.323 38.303 38.000 -0.034 0.000 1.367 288 I HN 0.113 nan 8.210 nan 0.000 0.577 289 I N 7.562 128.117 120.570 -0.026 0.000 2.362 289 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 289 I C -2.062 174.033 176.117 -0.035 0.000 0.994 289 I CA -1.910 59.376 61.300 -0.023 0.000 1.158 289 I CB 1.522 39.510 38.000 -0.020 0.000 1.315 289 I HN 0.315 nan 8.210 nan 0.000 0.451 290 P HA 0.213 nan 4.420 nan 0.000 0.265 290 P C -0.972 176.263 177.300 -0.108 0.000 1.193 290 P CA -0.010 63.048 63.100 -0.069 0.000 0.765 290 P CB 0.686 32.345 31.700 -0.069 0.000 0.823 291 A N 2.336 125.086 122.820 -0.116 0.000 2.486 291 A HA 0.695 5.014 4.320 -0.000 0.000 0.300 291 A C -0.642 176.857 177.584 -0.140 0.000 1.048 291 A CA -0.535 51.423 52.037 -0.131 0.000 0.696 291 A CB 1.437 20.389 19.000 -0.079 0.000 1.278 291 A HN 0.382 nan 8.150 nan 0.000 0.405 292 V N -1.316 118.498 119.914 -0.167 0.000 3.141 292 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 292 V C 0.951 177.004 176.094 -0.069 0.000 1.157 292 V CA -0.073 62.156 62.300 -0.118 0.000 1.041 292 V CB 1.118 32.847 31.823 -0.157 0.000 1.071 292 V HN 1.661 nan 8.190 nan 0.000 0.441 293 A N 0.970 123.772 122.820 -0.030 0.000 1.897 293 A HA -0.010 4.309 4.320 -0.000 0.000 0.215 293 A C 2.278 179.848 177.584 -0.023 0.000 1.181 293 A CA 2.099 54.125 52.037 -0.019 0.000 0.620 293 A CB -1.127 17.869 19.000 -0.006 0.000 0.821 293 A HN 1.574 nan 8.150 nan 0.000 0.443 294 S N 0.116 115.818 115.700 0.004 0.000 2.378 294 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 294 S C 1.878 176.464 174.600 -0.024 0.000 1.052 294 S CA 2.312 60.524 58.200 0.020 0.000 1.084 294 S CB -1.544 61.726 63.200 0.117 0.000 0.950 294 S HN 0.534 nan 8.310 nan 0.000 0.440 295 T N 3.182 117.733 114.554 -0.005 0.000 2.643 295 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 295 T C 1.838 176.459 174.700 -0.133 0.000 1.045 295 T CA 1.432 63.495 62.100 -0.061 0.000 1.155 295 T CB -0.726 68.148 68.868 0.010 0.000 0.863 295 T HN 0.424 nan 8.240 nan 0.000 0.420 296 N N 1.697 120.344 118.700 -0.088 0.000 2.132 296 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 296 N C 2.085 177.536 175.510 -0.097 0.000 1.015 296 N CA 1.461 54.460 53.050 -0.085 0.000 0.864 296 N CB -0.551 37.902 38.487 -0.057 0.000 1.006 296 N HN 0.456 nan 8.380 nan 0.000 0.430 297 A N 0.834 123.597 122.820 -0.094 0.000 1.902 297 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 297 A C 2.587 180.079 177.584 -0.154 0.000 1.181 297 A CA 1.282 53.260 52.037 -0.100 0.000 0.623 297 A CB -0.683 18.259 19.000 -0.097 0.000 0.818 297 A HN 0.111 nan 8.150 nan 0.000 0.443 298 V N 0.615 120.390 119.914 -0.233 0.000 2.229 298 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 298 V C 2.453 178.361 176.094 -0.310 0.000 1.042 298 V CA 1.839 63.927 62.300 -0.352 0.000 1.000 298 V CB -0.683 30.713 31.823 -0.711 0.000 0.637 298 V HN 0.504 nan 8.190 nan 0.000 0.446 299 I N 0.829 121.220 120.570 -0.299 0.000 2.163 299 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 299 I C 2.726 178.747 176.117 -0.161 0.000 1.085 299 I CA 2.052 63.222 61.300 -0.217 0.000 1.347 299 I CB -1.848 36.051 38.000 -0.168 0.000 1.044 299 I HN 0.321 nan 8.210 nan 0.000 0.408 300 A N 0.902 123.641 122.820 -0.134 0.000 1.908 300 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 300 A C 2.601 180.121 177.584 -0.106 0.000 1.181 300 A CA 2.142 54.117 52.037 -0.104 0.000 0.627 300 A CB -0.815 18.139 19.000 -0.075 0.000 0.818 300 A HN 0.429 nan 8.150 nan 0.000 0.445 301 A N -0.412 122.337 122.820 -0.119 0.000 1.865 301 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 301 A C 2.249 179.760 177.584 -0.122 0.000 1.191 301 A CA 1.968 53.936 52.037 -0.116 0.000 0.623 301 A CB -1.161 17.761 19.000 -0.131 0.000 0.826 301 A HN 0.435 nan 8.150 nan 0.000 0.444 302 V N -0.526 119.303 119.914 -0.142 0.000 2.219 302 V HA -0.396 3.724 4.120 -0.000 0.000 0.248 302 V C 2.696 178.719 176.094 -0.119 0.000 1.053 302 V CA 2.216 64.434 62.300 -0.137 0.000 1.009 302 V CB -1.452 30.277 31.823 -0.156 0.000 0.636 302 V HN 0.718 nan 8.190 nan 0.000 0.445 303 C N 0.219 119.445 119.300 -0.122 0.000 2.375 303 C HA -0.263 4.197 4.460 -0.000 0.000 0.274 303 C C 3.121 178.056 174.990 -0.092 0.000 1.190 303 C CA 1.229 60.181 59.018 -0.109 0.000 1.775 303 C CB -1.504 26.170 27.740 -0.110 0.000 2.067 303 C HN 0.689 nan 8.230 nan 0.000 0.463 304 A N -0.298 122.469 122.820 -0.088 0.000 1.902 304 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 304 A C 2.161 179.738 177.584 -0.012 0.000 1.181 304 A CA 2.509 54.503 52.037 -0.071 0.000 0.623 304 A CB -1.142 17.822 19.000 -0.061 0.000 0.818 304 A HN 0.606 nan 8.150 nan 0.000 0.443 305 T N 0.225 114.757 114.554 -0.036 0.000 2.665 305 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 305 T C 1.785 176.515 174.700 0.050 0.000 1.035 305 T CA 1.612 63.702 62.100 -0.015 0.000 1.151 305 T CB -0.277 68.532 68.868 -0.097 0.000 0.862 305 T HN 0.472 nan 8.240 nan 0.000 0.438 306 E N 0.658 120.853 120.200 -0.009 0.000 2.106 306 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 306 E C 2.527 179.138 176.600 0.018 0.000 0.984 306 E CA 0.546 56.941 56.400 -0.007 0.000 0.806 306 E CB -0.680 28.990 29.700 -0.050 0.000 0.750 306 E HN 0.332 nan 8.360 nan 0.000 0.458 307 V N 1.289 121.205 119.914 0.003 0.000 2.332 307 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 307 V C 2.169 178.344 176.094 0.135 0.000 1.055 307 V CA 1.833 64.124 62.300 -0.015 0.000 1.038 307 V CB -0.623 31.100 31.823 -0.167 0.000 0.651 307 V HN 0.155 nan 8.190 nan 0.000 0.450 308 F N 1.124 121.137 119.950 0.105 0.000 2.126 308 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 308 F C 2.338 178.222 175.800 0.140 0.000 1.096 308 F CA 1.855 60.004 58.000 0.249 0.000 1.255 308 F CB -0.291 38.802 39.000 0.154 0.000 0.997 308 F HN 0.037 nan 8.300 nan 0.000 0.479 309 K N 0.506 120.955 120.400 0.081 0.000 1.978 309 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 309 K C 2.122 178.656 176.600 -0.110 0.000 1.049 309 K CA 2.275 58.549 56.287 -0.021 0.000 0.939 309 K CB -0.629 31.907 32.500 0.061 0.000 0.721 309 K HN 0.309 nan 8.250 nan 0.000 0.441 310 I N 1.372 121.901 120.570 -0.069 0.000 2.113 310 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 310 I C 2.583 178.650 176.117 -0.084 0.000 1.064 310 I CA 1.493 62.741 61.300 -0.087 0.000 1.320 310 I CB -0.540 37.433 38.000 -0.045 0.000 1.028 310 I HN 0.235 nan 8.210 nan 0.000 0.406 311 A N 0.207 123.002 122.820 -0.042 0.000 1.978 311 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 311 A C 2.272 179.776 177.584 -0.134 0.000 1.170 311 A CA 2.508 54.525 52.037 -0.033 0.000 0.636 311 A CB -0.831 18.252 19.000 0.138 0.000 0.810 311 A HN 0.589 nan 8.150 nan 0.000 0.448 312 T N -6.890 107.517 114.554 -0.246 0.000 2.975 312 T HA 0.291 4.641 4.350 -0.000 0.000 0.257 312 T C 0.761 175.462 174.700 0.003 0.000 1.003 312 T CA 1.001 62.977 62.100 -0.205 0.000 0.932 312 T CB 0.192 68.772 68.868 -0.481 0.000 1.087 312 T HN 0.599 nan 8.240 nan 0.000 0.512 313 S N 0.350 116.019 115.700 -0.052 0.000 3.261 313 S HA -0.239 4.230 4.470 -0.000 0.000 0.287 313 S C 1.545 176.165 174.600 0.034 0.000 1.281 313 S CA 0.667 58.891 58.200 0.040 0.000 1.053 313 S CB -1.899 61.452 63.200 0.252 0.000 1.251 313 S HN 1.111 nan 8.310 nan 0.000 0.659 314 A N -1.126 121.645 122.820 -0.081 0.000 2.076 314 A HA 0.256 4.576 4.320 -0.000 0.000 0.220 314 A C 0.577 177.875 177.584 -0.476 0.000 1.160 314 A CA 1.628 53.463 52.037 -0.338 0.000 0.653 314 A CB -0.133 18.947 19.000 0.134 0.000 0.801 314 A HN 0.723 nan 8.150 nan 0.000 0.455 315 Y N -2.951 117.305 120.300 -0.073 0.000 2.764 315 Y HA 0.466 5.016 4.550 -0.000 0.000 0.331 315 Y C -0.815 175.114 175.900 0.048 0.000 1.280 315 Y CA -1.661 56.447 58.100 0.014 0.000 1.065 315 Y CB 0.834 39.314 38.460 0.033 0.000 1.319 315 Y HN 0.028 nan 8.280 nan 0.000 0.453 316 I N 1.055 121.807 120.570 0.303 0.000 2.337 316 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 316 I C -2.654 173.537 176.117 0.123 0.000 1.046 316 I CA -2.410 59.024 61.300 0.224 0.000 1.324 316 I CB -0.396 37.744 38.000 0.233 0.000 1.409 316 I HN 0.158 nan 8.210 nan 0.000 0.494 317 P HA -0.021 nan 4.420 nan 0.000 0.267 317 P C -0.303 177.001 177.300 0.007 0.000 1.195 317 P CA -0.408 62.697 63.100 0.010 0.000 0.773 317 P CB 0.345 32.031 31.700 -0.022 0.000 0.837 318 L N 2.791 123.998 121.223 -0.026 0.000 2.540 318 L HA -0.024 4.316 4.340 -0.000 0.000 0.276 318 L C 1.290 178.133 176.870 -0.043 0.000 1.212 318 L CA 0.622 55.432 54.840 -0.050 0.000 0.893 318 L CB -0.693 41.312 42.059 -0.091 0.000 1.138 318 L HN 0.303 nan 8.230 nan 0.000 0.491 319 N N 3.563 122.240 118.700 -0.037 0.000 2.039 319 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 319 N C 0.786 176.272 175.510 -0.040 0.000 1.044 319 N CA 2.065 55.102 53.050 -0.021 0.000 0.847 319 N CB 0.187 38.675 38.487 0.002 0.000 1.030 319 N HN 0.840 nan 8.380 nan 0.000 0.422 320 N N -2.625 116.019 118.700 -0.092 0.000 2.354 320 N HA 0.018 4.758 4.740 -0.000 0.000 0.253 320 N C -0.689 174.751 175.510 -0.116 0.000 1.096 320 N CA -0.047 52.950 53.050 -0.089 0.000 0.820 320 N CB 1.629 40.076 38.487 -0.067 0.000 1.610 320 N HN 0.069 nan 8.380 nan 0.000 0.501 321 Y N 0.464 120.436 120.300 -0.546 0.000 2.689 321 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 321 Y C -1.876 173.699 175.900 -0.542 0.000 1.190 321 Y CA -1.004 56.716 58.100 -0.633 0.000 1.063 321 Y CB 1.632 39.395 38.460 -1.162 0.000 1.294 321 Y HN -0.124 nan 8.280 nan 0.000 0.466 322 L N 3.450 124.337 121.223 -0.560 0.000 2.641 322 L HA 0.659 4.999 4.340 -0.000 0.000 0.261 322 L C -1.988 174.711 176.870 -0.284 0.000 0.926 322 L CA -0.869 53.778 54.840 -0.321 0.000 0.917 322 L CB 1.201 43.106 42.059 -0.257 0.000 1.361 322 L HN 0.409 nan 8.230 nan 0.000 0.417 323 V N 1.913 121.813 119.914 -0.023 0.000 2.581 323 V HA 0.755 4.875 4.120 -0.000 0.000 0.303 323 V C -0.522 175.624 176.094 0.088 0.000 1.041 323 V CA -0.673 61.678 62.300 0.085 0.000 0.907 323 V CB 1.568 33.541 31.823 0.250 0.000 0.994 323 V HN 0.821 nan 8.190 nan 0.000 0.442 324 F N 2.509 122.444 119.950 -0.026 0.000 2.593 324 F HA 0.744 5.271 4.527 -0.000 0.000 0.320 324 F C -0.508 175.336 175.800 0.073 0.000 1.060 324 F CA -0.570 57.422 58.000 -0.013 0.000 0.940 324 F CB 2.121 41.107 39.000 -0.023 0.000 1.268 324 F HN 0.829 nan 8.300 nan 0.000 0.475 325 N N 3.086 121.206 118.700 -0.966 0.000 2.516 325 N HA 0.159 4.899 4.740 -0.000 0.000 0.268 325 N C -1.257 173.863 175.510 -0.650 0.000 1.096 325 N CA -0.478 52.282 53.050 -0.482 0.000 0.954 325 N CB 1.694 40.143 38.487 -0.063 0.000 1.676 325 N HN 0.682 nan 8.380 nan 0.000 0.490 326 D N 1.501 121.754 120.400 -0.245 0.000 2.431 326 D HA 0.011 4.651 4.640 -0.000 0.000 0.227 326 D C 2.132 178.319 176.300 -0.189 0.000 1.030 326 D CA 0.808 54.719 54.000 -0.148 0.000 0.897 326 D CB 0.532 41.391 40.800 0.099 0.000 1.058 326 D HN 0.416 nan 8.370 nan 0.000 0.500 327 V N 0.246 120.065 119.914 -0.158 0.000 2.226 327 V HA -0.220 3.900 4.120 -0.000 0.000 0.254 327 V C 0.857 176.857 176.094 -0.157 0.000 1.065 327 V CA 1.712 63.897 62.300 -0.191 0.000 1.039 327 V CB -0.688 31.097 31.823 -0.063 0.000 0.653 327 V HN -0.047 nan 8.190 nan 0.000 0.450 328 D N 0.429 120.763 120.400 -0.109 0.000 2.317 328 D HA 0.472 5.112 4.640 -0.000 0.000 0.234 328 D C 0.975 177.221 176.300 -0.091 0.000 1.112 328 D CA 1.079 55.021 54.000 -0.096 0.000 0.840 328 D CB 0.862 41.609 40.800 -0.089 0.000 1.078 328 D HN 0.684 nan 8.370 nan 0.000 0.486 329 G N 3.550 112.301 108.800 -0.080 0.000 2.698 329 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.337 329 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.337 329 G C -0.135 174.728 174.900 -0.062 0.000 1.286 329 G CA 0.356 45.421 45.100 -0.057 0.000 1.000 329 G HN 0.560 nan 8.290 nan 0.000 0.547 330 L N -1.168 120.035 121.223 -0.034 0.000 2.476 330 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 330 L C -1.331 175.557 176.870 0.029 0.000 0.965 330 L CA -0.935 53.874 54.840 -0.051 0.000 0.845 330 L CB 2.233 44.305 42.059 0.022 0.000 1.259 330 L HN 0.688 nan 8.230 nan 0.000 0.403 331 Y N 2.730 122.886 120.300 -0.241 0.000 2.457 331 Y HA 0.664 5.213 4.550 -0.000 0.000 0.343 331 Y C -0.763 175.070 175.900 -0.113 0.000 0.994 331 Y CA -0.918 57.103 58.100 -0.131 0.000 1.031 331 Y CB 2.252 40.650 38.460 -0.103 0.000 1.246 331 Y HN 0.490 nan 8.280 nan 0.000 0.449 332 T N 3.320 117.566 114.554 -0.514 0.000 3.170 332 T HA 0.300 4.650 4.350 -0.000 0.000 0.315 332 T C -1.798 172.669 174.700 -0.387 0.000 0.967 332 T CA -0.563 61.318 62.100 -0.365 0.000 1.024 332 T CB 0.286 69.137 68.868 -0.029 0.000 1.018 332 T HN 0.553 nan 8.240 nan 0.000 0.449 333 Y N 2.947 122.929 120.300 -0.531 0.000 2.320 333 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 333 Y C -0.354 175.551 175.900 0.007 0.000 1.055 333 Y CA -0.553 57.417 58.100 -0.216 0.000 1.143 333 Y CB 1.413 39.824 38.460 -0.081 0.000 1.193 333 Y HN 0.800 nan 8.280 nan 0.000 0.477 334 T N 8.724 122.938 114.554 -0.566 0.000 2.792 334 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 334 T C -1.186 173.170 174.700 -0.574 0.000 0.990 334 T CA -0.344 61.469 62.100 -0.478 0.000 0.960 334 T CB 0.334 69.063 68.868 -0.232 0.000 0.939 334 T HN 0.513 nan 8.240 nan 0.000 0.439 335 F N -0.056 119.615 119.950 -0.465 0.000 2.754 335 F HA 0.732 5.258 4.527 -0.000 0.000 0.320 335 F C -0.609 175.131 175.800 -0.099 0.000 1.156 335 F CA -1.458 56.361 58.000 -0.301 0.000 0.950 335 F CB 1.577 40.389 39.000 -0.313 0.000 1.388 335 F HN 0.433 nan 8.300 nan 0.000 0.485 336 E N 1.648 122.045 120.200 0.328 0.000 2.546 336 E HA 0.560 4.910 4.350 -0.000 0.000 0.227 336 E C -0.652 176.121 176.600 0.288 0.000 1.009 336 E CA -0.841 55.668 56.400 0.181 0.000 0.813 336 E CB 0.896 30.660 29.700 0.108 0.000 1.269 336 E HN 1.008 nan 8.360 nan 0.000 0.432 337 A N 4.017 127.039 122.820 0.338 0.000 2.587 337 A HA -0.049 4.271 4.320 -0.000 0.000 0.235 337 A C 0.312 177.976 177.584 0.134 0.000 1.044 337 A CA 0.339 52.555 52.037 0.299 0.000 0.754 337 A CB 0.226 19.358 19.000 0.220 0.000 0.968 337 A HN 0.604 nan 8.150 nan 0.000 0.509 338 E N 1.493 121.748 120.200 0.092 0.000 2.316 338 E HA 0.076 4.426 4.350 -0.000 0.000 0.275 338 E C 0.334 176.963 176.600 0.048 0.000 1.029 338 E CA -0.329 56.106 56.400 0.057 0.000 0.871 338 E CB 0.803 30.524 29.700 0.036 0.000 1.022 338 E HN 0.611 nan 8.360 nan 0.000 0.418 339 R N 3.918 124.445 120.500 0.045 0.000 2.357 339 R HA 0.022 4.362 4.340 -0.000 0.000 0.330 339 R C -0.160 176.163 176.300 0.038 0.000 1.102 339 R CA -0.196 55.929 56.100 0.042 0.000 0.974 339 R CB 0.061 30.387 30.300 0.044 0.000 1.002 339 R HN 0.276 nan 8.270 nan 0.000 0.463 340 K N 3.164 123.586 120.400 0.036 0.000 2.550 340 K HA -0.143 4.177 4.320 -0.000 0.000 0.280 340 K C 0.486 177.108 176.600 0.035 0.000 0.987 340 K CA 0.759 57.066 56.287 0.033 0.000 1.048 340 K CB 0.537 33.057 32.500 0.034 0.000 0.879 340 K HN 0.663 nan 8.250 nan 0.000 0.491 341 E N 1.235 121.454 120.200 0.031 0.000 2.442 341 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 341 E C -0.128 176.491 176.600 0.033 0.000 1.030 341 E CA 0.450 56.868 56.400 0.031 0.000 0.869 341 E CB -0.045 29.670 29.700 0.025 0.000 0.857 341 E HN 0.581 nan 8.360 nan 0.000 0.505 342 N N 0.335 119.057 118.700 0.037 0.000 2.976 342 N HA 0.240 4.980 4.740 -0.000 0.000 0.255 342 N C -1.216 174.330 175.510 0.060 0.000 1.312 342 N CA -0.506 52.572 53.050 0.047 0.000 0.897 342 N CB 0.906 39.417 38.487 0.041 0.000 1.184 342 N HN -0.106 nan 8.380 nan 0.000 0.497 343 C N 2.437 121.773 119.300 0.061 0.000 2.281 343 C HA 0.456 4.916 4.460 -0.000 0.000 0.325 343 C C -1.200 173.842 174.990 0.086 0.000 1.282 343 C CA -1.850 57.209 59.018 0.068 0.000 1.640 343 C CB 0.846 28.617 27.740 0.053 0.000 2.288 343 C HN 0.594 nan 8.230 nan 0.000 0.507 344 P HA -0.046 nan 4.420 nan 0.000 0.227 344 P C 0.671 178.006 177.300 0.059 0.000 1.145 344 P CA 1.527 64.716 63.100 0.147 0.000 0.769 344 P CB 0.304 32.114 31.700 0.183 0.000 0.769 345 A N -1.501 121.344 122.820 0.042 0.000 1.949 345 A HA 0.028 4.347 4.320 -0.000 0.000 0.200 345 A C 2.030 179.622 177.584 0.014 0.000 1.832 345 A CA 0.616 52.659 52.037 0.010 0.000 1.004 345 A CB -0.784 18.218 19.000 0.003 0.000 1.102 345 A HN 0.314 nan 8.150 nan 0.000 0.595 346 C N 0.901 120.219 119.300 0.030 0.000 2.563 346 C HA 0.398 4.858 4.460 -0.000 0.000 0.268 346 C C 1.397 176.417 174.990 0.052 0.000 1.365 346 C CA 0.322 59.367 59.018 0.045 0.000 1.754 346 C CB -1.415 26.353 27.740 0.046 0.000 1.932 346 C HN 0.580 nan 8.230 nan 0.000 0.536 347 S N 0.553 116.275 115.700 0.038 0.000 2.499 347 S HA 0.233 4.702 4.470 -0.000 0.000 0.275 347 S C 0.694 175.289 174.600 -0.008 0.000 1.257 347 S CA -0.039 58.176 58.200 0.025 0.000 1.050 347 S CB 1.028 64.248 63.200 0.033 0.000 0.937 347 S HN 0.692 nan 8.310 nan 0.000 0.490 348 Q N 2.970 122.733 119.800 -0.062 0.000 2.079 348 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 348 Q C 0.072 176.020 176.000 -0.087 0.000 0.974 348 Q CA 0.877 56.601 55.803 -0.133 0.000 0.840 348 Q CB -0.097 28.448 28.738 -0.322 0.000 0.898 348 Q HN 0.824 nan 8.270 nan 0.000 0.430 349 L N 3.283 124.476 121.223 -0.051 0.000 2.313 349 L HA 0.297 4.637 4.340 -0.000 0.000 0.282 349 L C -1.943 174.941 176.870 0.024 0.000 1.092 349 L CA -1.889 52.939 54.840 -0.020 0.000 0.831 349 L CB 0.182 42.234 42.059 -0.010 0.000 1.159 349 L HN 0.113 nan 8.230 nan 0.000 0.442 350 P HA -0.118 nan 4.420 nan 0.000 0.267 350 P C -0.277 177.110 177.300 0.146 0.000 1.175 350 P CA 0.474 63.628 63.100 0.091 0.000 0.763 350 P CB 0.474 32.210 31.700 0.060 0.000 0.795 351 Q N 1.773 121.744 119.800 0.285 0.000 2.396 351 Q HA 0.171 4.511 4.340 -0.000 0.000 0.221 351 Q C -0.227 175.840 176.000 0.112 0.000 1.025 351 Q CA -0.292 55.634 55.803 0.206 0.000 0.946 351 Q CB 0.494 29.358 28.738 0.209 0.000 1.224 351 Q HN 0.424 nan 8.270 nan 0.000 0.539 352 N N 2.322 121.028 118.700 0.011 0.000 2.564 352 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 352 N C -0.702 174.753 175.510 -0.091 0.000 0.986 352 N CA -0.271 52.777 53.050 -0.002 0.000 0.921 352 N CB 0.881 39.444 38.487 0.127 0.000 1.136 352 N HN 0.426 nan 8.380 nan 0.000 0.509 353 I N 1.464 121.948 120.570 -0.144 0.000 2.882 353 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 353 I C 0.589 176.615 176.117 -0.151 0.000 1.139 353 I CA 0.233 61.400 61.300 -0.222 0.000 1.379 353 I CB 0.582 38.550 38.000 -0.054 0.000 1.410 353 I HN 0.254 nan 8.210 nan 0.000 0.594 354 Q N 5.551 125.143 119.800 -0.347 0.000 2.695 354 Q HA 0.447 4.787 4.340 -0.000 0.000 0.246 354 Q C -1.418 174.335 176.000 -0.412 0.000 0.961 354 Q CA -0.173 55.486 55.803 -0.239 0.000 0.708 354 Q CB 1.688 30.286 28.738 -0.233 0.000 1.282 354 Q HN 0.373 nan 8.270 nan 0.000 0.482 355 F N 0.649 120.604 119.950 0.008 0.000 2.532 355 F HA 0.380 4.907 4.527 -0.000 0.000 0.321 355 F C 0.798 176.593 175.800 -0.009 0.000 1.089 355 F CA -0.962 57.031 58.000 -0.012 0.000 0.926 355 F CB 1.848 40.845 39.000 -0.005 0.000 1.168 355 F HN 0.213 nan 8.300 nan 0.000 0.459 356 S N 2.338 118.128 115.700 0.151 0.000 2.531 356 S HA 0.204 4.674 4.470 -0.000 0.000 0.279 356 S C -2.133 172.357 174.600 -0.182 0.000 1.305 356 S CA -1.051 57.144 58.200 -0.008 0.000 1.058 356 S CB 1.197 64.397 63.200 -0.000 0.000 0.899 356 S HN 0.395 nan 8.310 nan 0.000 0.493 357 P HA -0.174 nan 4.420 nan 0.000 0.220 357 P C 1.380 178.451 177.300 -0.383 0.000 1.142 357 P CA 1.611 64.258 63.100 -0.756 0.000 0.801 357 P CB -0.128 31.164 31.700 -0.680 0.000 0.764 358 S N -2.064 113.510 115.700 -0.210 0.000 2.496 358 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 358 S C 1.120 175.659 174.600 -0.103 0.000 0.996 358 S CA 0.019 58.142 58.200 -0.128 0.000 0.927 358 S CB -0.748 62.404 63.200 -0.079 0.000 0.774 358 S HN 0.117 nan 8.310 nan 0.000 0.524 359 A N 2.412 125.174 122.820 -0.097 0.000 2.548 359 A HA 0.285 4.605 4.320 -0.000 0.000 0.247 359 A C 0.420 177.905 177.584 -0.165 0.000 1.067 359 A CA -0.159 51.818 52.037 -0.099 0.000 0.757 359 A CB 0.002 18.962 19.000 -0.067 0.000 0.996 359 A HN 0.536 nan 8.150 nan 0.000 0.504 360 K N 1.615 121.930 120.400 -0.143 0.000 2.138 360 K HA 0.188 4.508 4.320 -0.000 0.000 0.251 360 K C 1.044 177.532 176.600 -0.187 0.000 1.015 360 K CA -0.694 55.512 56.287 -0.136 0.000 0.917 360 K CB 0.504 32.947 32.500 -0.096 0.000 1.021 360 K HN 0.562 nan 8.250 nan 0.000 0.485 361 L N 1.689 122.824 121.223 -0.146 0.000 1.970 361 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 361 L C 2.126 178.916 176.870 -0.134 0.000 1.071 361 L CA 1.868 56.625 54.840 -0.138 0.000 0.751 361 L CB -0.449 41.547 42.059 -0.105 0.000 0.889 361 L HN 0.595 nan 8.230 nan 0.000 0.432 362 Q N -0.364 119.363 119.800 -0.121 0.000 2.522 362 Q HA -0.270 4.070 4.340 -0.000 0.000 0.216 362 Q C 1.937 177.910 176.000 -0.047 0.000 0.986 362 Q CA 1.480 57.237 55.803 -0.077 0.000 0.901 362 Q CB -0.015 28.676 28.738 -0.079 0.000 0.954 362 Q HN 0.694 nan 8.270 nan 0.000 0.502 363 E N -1.115 119.012 120.200 -0.122 0.000 2.127 363 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 363 E C 1.794 178.275 176.600 -0.198 0.000 0.964 363 E CA 0.487 56.811 56.400 -0.128 0.000 0.832 363 E CB 0.471 30.038 29.700 -0.222 0.000 0.790 363 E HN 0.134 nan 8.360 nan 0.000 0.465 364 V N 1.637 121.271 119.914 -0.466 0.000 2.667 364 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 364 V C 2.276 178.469 176.094 0.165 0.000 1.065 364 V CA 0.901 63.024 62.300 -0.295 0.000 1.083 364 V CB -0.360 31.304 31.823 -0.265 0.000 0.692 364 V HN 0.271 nan 8.190 nan 0.000 0.468 365 L N 0.399 121.683 121.223 0.101 0.000 2.044 365 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 365 L C 2.104 179.075 176.870 0.169 0.000 1.075 365 L CA 1.948 56.884 54.840 0.159 0.000 0.747 365 L CB -0.852 41.293 42.059 0.142 0.000 0.903 365 L HN 0.230 nan 8.230 nan 0.000 0.435 366 D N -1.533 118.960 120.400 0.155 0.000 2.218 366 D HA -0.242 4.397 4.640 -0.000 0.000 0.204 366 D C 1.919 178.332 176.300 0.188 0.000 0.976 366 D CA 1.234 55.322 54.000 0.147 0.000 0.853 366 D CB -0.044 40.834 40.800 0.130 0.000 0.939 366 D HN 0.460 nan 8.370 nan 0.000 0.481 367 Y N 1.980 122.390 120.300 0.182 0.000 2.114 367 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 367 Y C 2.173 178.154 175.900 0.135 0.000 1.143 367 Y CA 1.296 59.508 58.100 0.186 0.000 1.135 367 Y CB -0.594 38.055 38.460 0.315 0.000 0.980 367 Y HN -0.119 nan 8.280 nan 0.000 0.499 368 L N -0.898 120.310 121.223 -0.025 0.000 1.955 368 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 368 L C 2.403 179.227 176.870 -0.077 0.000 1.072 368 L CA 2.077 56.870 54.840 -0.078 0.000 0.755 368 L CB -1.468 40.685 42.059 0.157 0.000 0.888 368 L HN 0.145 nan 8.230 nan 0.000 0.432 369 T N 0.180 114.740 114.554 0.011 0.000 2.635 369 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 369 T C 1.558 176.250 174.700 -0.013 0.000 1.040 369 T CA 1.811 63.918 62.100 0.012 0.000 1.156 369 T CB -0.312 68.582 68.868 0.044 0.000 0.863 369 T HN 0.319 nan 8.240 nan 0.000 0.430 370 N N 1.040 119.735 118.700 -0.010 0.000 2.398 370 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 370 N C 0.937 176.420 175.510 -0.045 0.000 1.122 370 N CA -0.007 53.039 53.050 -0.007 0.000 0.866 370 N CB 0.022 38.530 38.487 0.035 0.000 0.970 370 N HN 0.270 nan 8.380 nan 0.000 0.462 371 S N -0.069 115.542 115.700 -0.148 0.000 2.650 371 S HA 0.342 4.812 4.470 -0.000 0.000 0.251 371 S C 1.231 175.782 174.600 -0.082 0.000 1.325 371 S CA 0.254 58.340 58.200 -0.190 0.000 0.967 371 S CB 0.870 63.792 63.200 -0.463 0.000 1.000 371 S HN 0.302 nan 8.310 nan 0.000 0.584 372 A N 0.241 123.027 122.820 -0.056 0.000 2.026 372 A HA 0.227 4.547 4.320 -0.000 0.000 0.201 372 A C 1.993 179.575 177.584 -0.003 0.000 1.318 372 A CA 0.756 52.786 52.037 -0.011 0.000 0.857 372 A CB -0.747 18.258 19.000 0.007 0.000 0.939 372 A HN 1.008 nan 8.150 nan 0.000 0.476 373 S N -0.490 115.201 115.700 -0.014 0.000 2.593 373 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 373 S C 1.359 175.966 174.600 0.012 0.000 0.966 373 S CA 0.686 58.892 58.200 0.010 0.000 0.914 373 S CB -0.268 62.944 63.200 0.020 0.000 0.776 373 S HN 0.396 nan 8.310 nan 0.000 0.523 374 L N -0.569 120.637 121.223 -0.028 0.000 2.541 374 L HA 0.317 4.657 4.340 -0.000 0.000 0.187 374 L C 0.875 177.746 176.870 0.003 0.000 1.098 374 L CA -0.135 54.702 54.840 -0.004 0.000 0.846 374 L CB -0.843 41.180 42.059 -0.060 0.000 1.151 374 L HN 0.143 nan 8.230 nan 0.000 0.492 375 Q N 0.840 120.625 119.800 -0.026 0.000 2.435 375 Q HA -0.204 4.136 4.340 -0.000 0.000 0.286 375 Q C -0.134 175.868 176.000 0.004 0.000 1.229 375 Q CA 0.480 56.278 55.803 -0.009 0.000 0.884 375 Q CB -1.632 27.112 28.738 0.010 0.000 1.245 375 Q HN 0.494 nan 8.270 nan 0.000 0.488 376 M N 0.148 119.753 119.600 0.008 0.000 2.252 376 M HA -0.016 4.464 4.480 -0.000 0.000 0.333 376 M C 1.450 177.760 176.300 0.017 0.000 1.111 376 M CA 0.556 55.869 55.300 0.022 0.000 1.140 376 M CB 0.511 33.134 32.600 0.039 0.000 1.538 376 M HN 0.061 nan 8.290 nan 0.000 0.448 377 K N 1.448 121.858 120.400 0.016 0.000 1.980 377 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 377 K C 0.687 177.294 176.600 0.012 0.000 1.043 377 K CA 1.353 57.647 56.287 0.011 0.000 0.938 377 K CB 0.184 32.690 32.500 0.009 0.000 0.724 377 K HN 0.574 nan 8.250 nan 0.000 0.438 378 S N 1.331 117.036 115.700 0.008 0.000 2.606 378 S HA 0.341 4.810 4.470 -0.000 0.000 0.156 378 S C -2.828 171.760 174.600 -0.019 0.000 1.308 378 S CA -1.425 56.775 58.200 -0.000 0.000 1.228 378 S CB 0.281 63.474 63.200 -0.011 0.000 1.568 378 S HN 0.165 nan 8.310 nan 0.000 0.397 379 P HA 0.379 nan 4.420 nan 0.000 0.272 379 P C -0.664 176.601 177.300 -0.058 0.000 1.243 379 P CA -0.158 62.937 63.100 -0.008 0.000 0.803 379 P CB 0.542 32.267 31.700 0.042 0.000 0.974 380 A N 0.880 123.669 122.820 -0.052 0.000 2.429 380 A HA 0.626 4.946 4.320 -0.000 0.000 0.289 380 A C -0.474 177.095 177.584 -0.025 0.000 1.043 380 A CA -0.702 51.282 52.037 -0.090 0.000 0.722 380 A CB 0.633 19.566 19.000 -0.112 0.000 1.243 380 A HN 0.376 nan 8.150 nan 0.000 0.415 381 I N 2.183 122.766 120.570 0.021 0.000 2.460 381 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 381 I C 0.336 176.477 176.117 0.041 0.000 0.989 381 I CA -0.436 60.894 61.300 0.051 0.000 1.173 381 I CB 2.317 40.383 38.000 0.108 0.000 1.338 381 I HN 0.770 nan 8.210 nan 0.000 0.456 382 T N 1.762 116.330 114.554 0.024 0.000 2.843 382 T HA 0.906 5.256 4.350 -0.000 0.000 0.302 382 T C -0.847 173.863 174.700 0.016 0.000 1.232 382 T CA -0.909 61.202 62.100 0.019 0.000 1.009 382 T CB 2.221 71.090 68.868 0.001 0.000 1.254 382 T HN 0.921 nan 8.240 nan 0.000 0.504 383 A N 0.266 123.095 122.820 0.015 0.000 2.601 383 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 383 A C -0.333 177.255 177.584 0.006 0.000 1.075 383 A CA -0.963 51.080 52.037 0.009 0.000 0.671 383 A CB 0.859 19.869 19.000 0.017 0.000 1.277 383 A HN 0.846 nan 8.150 nan 0.000 0.417 384 T N 2.474 117.027 114.554 -0.001 0.000 3.474 384 T HA 0.213 4.563 4.350 -0.000 0.000 0.270 384 T C 1.375 176.076 174.700 0.002 0.000 1.079 384 T CA 0.201 62.300 62.100 -0.001 0.000 1.110 384 T CB -0.824 68.040 68.868 -0.006 0.000 1.087 384 T HN 0.448 nan 8.240 nan 0.000 0.784 385 L N 1.835 123.062 121.223 0.007 0.000 2.093 385 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 385 L C 2.148 179.024 176.870 0.009 0.000 1.085 385 L CA 1.310 56.156 54.840 0.011 0.000 0.755 385 L CB -0.032 42.037 42.059 0.016 0.000 0.904 385 L HN 0.655 nan 8.230 nan 0.000 0.435 386 E N -1.123 119.081 120.200 0.007 0.000 4.120 386 E HA 0.430 4.780 4.350 -0.000 0.000 0.202 386 E C 0.804 177.406 176.600 0.003 0.000 1.067 386 E CA 0.414 56.818 56.400 0.006 0.000 1.424 386 E CB -0.043 29.661 29.700 0.007 0.000 1.164 386 E HN 0.422 nan 8.360 nan 0.000 0.439 387 G N 0.631 109.432 108.800 0.001 0.000 2.435 387 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.245 387 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.245 387 G C 0.867 175.767 174.900 -0.000 0.000 1.073 387 G CA 0.822 45.921 45.100 -0.000 0.000 0.638 387 G HN 0.646 nan 8.290 nan 0.000 0.521 388 K N 1.220 121.621 120.400 0.002 0.000 2.109 388 K HA 0.524 4.844 4.320 -0.000 0.000 0.243 388 K C -0.277 176.324 176.600 0.002 0.000 1.006 388 K CA -0.325 55.963 56.287 0.002 0.000 0.917 388 K CB 0.504 33.006 32.500 0.003 0.000 1.081 388 K HN 0.420 nan 8.250 nan 0.000 0.468 389 N N 1.734 120.435 118.700 0.002 0.000 2.342 389 N HA 0.275 5.015 4.740 -0.000 0.000 0.293 389 N C -1.051 174.463 175.510 0.006 0.000 1.026 389 N CA -0.813 52.239 53.050 0.003 0.000 0.857 389 N CB 1.922 40.408 38.487 -0.001 0.000 1.256 389 N HN 0.475 nan 8.380 nan 0.000 0.484 390 R N 0.047 120.553 120.500 0.011 0.000 2.782 390 R HA 0.490 4.829 4.340 -0.000 0.000 0.258 390 R C -0.692 175.621 176.300 0.021 0.000 1.055 390 R CA -0.485 55.624 56.100 0.016 0.000 1.065 390 R CB 0.953 31.265 30.300 0.020 0.000 1.172 390 R HN 0.495 nan 8.270 nan 0.000 0.510 391 T N 4.155 118.724 114.554 0.025 0.000 2.997 391 T HA 0.138 4.488 4.350 -0.000 0.000 0.311 391 T C 1.145 175.883 174.700 0.063 0.000 1.079 391 T CA -0.396 61.724 62.100 0.033 0.000 0.982 391 T CB 0.378 69.260 68.868 0.023 0.000 1.032 391 T HN 0.388 nan 8.240 nan 0.000 0.581 392 L N 2.037 123.304 121.223 0.073 0.000 2.013 392 L HA 0.010 4.349 4.340 -0.000 0.000 0.212 392 L C 0.471 177.456 176.870 0.191 0.000 1.073 392 L CA 1.604 56.504 54.840 0.101 0.000 0.753 392 L CB -0.615 41.499 42.059 0.092 0.000 0.890 392 L HN 0.648 nan 8.230 nan 0.000 0.432 393 Y N -1.858 118.448 120.300 0.009 0.000 2.565 393 Y HA 0.562 5.112 4.550 -0.000 0.000 0.330 393 Y C -1.748 174.158 175.900 0.010 0.000 1.150 393 Y CA -2.171 55.934 58.100 0.009 0.000 1.055 393 Y CB 1.357 39.822 38.460 0.009 0.000 1.337 393 Y HN -0.157 nan 8.280 nan 0.000 0.457 394 L N 4.686 125.524 121.223 -0.643 0.000 2.543 394 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 394 L C -0.309 176.146 176.870 -0.692 0.000 0.945 394 L CA -0.065 54.460 54.840 -0.524 0.000 0.869 394 L CB 2.210 44.143 42.059 -0.211 0.000 1.294 394 L HN 0.759 nan 8.230 nan 0.000 0.405 395 Q N 0.924 120.400 119.800 -0.541 0.000 2.376 395 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 395 Q C 1.623 177.532 176.000 -0.152 0.000 0.921 395 Q CA 0.973 56.577 55.803 -0.332 0.000 0.911 395 Q CB 0.762 29.370 28.738 -0.217 0.000 1.032 395 Q HN 0.898 nan 8.270 nan 0.000 0.510 396 S N -0.001 115.621 115.700 -0.129 0.000 2.392 396 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 396 S C 1.237 175.805 174.600 -0.054 0.000 1.041 396 S CA 1.291 59.448 58.200 -0.073 0.000 1.100 396 S CB -0.218 62.946 63.200 -0.060 0.000 1.029 396 S HN 0.115 nan 8.310 nan 0.000 0.424 397 V N 0.823 120.704 119.914 -0.055 0.000 3.441 397 V HA 0.307 4.427 4.120 -0.000 0.000 0.300 397 V C 1.756 177.836 176.094 -0.022 0.000 1.062 397 V CA 0.462 62.742 62.300 -0.033 0.000 1.064 397 V CB 1.252 33.059 31.823 -0.027 0.000 1.197 397 V HN 0.714 nan 8.190 nan 0.000 0.451 398 T N -3.295 111.256 114.554 -0.006 0.000 2.978 398 T HA -0.024 4.326 4.350 -0.000 0.000 0.248 398 T C 1.703 176.414 174.700 0.019 0.000 1.018 398 T CA 0.633 62.739 62.100 0.011 0.000 1.026 398 T CB -0.039 68.836 68.868 0.012 0.000 1.032 398 T HN 0.694 nan 8.240 nan 0.000 0.485 399 S N 1.995 117.701 115.700 0.011 0.000 2.414 399 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 399 S C 1.821 176.433 174.600 0.020 0.000 1.022 399 S CA 0.264 58.473 58.200 0.014 0.000 0.958 399 S CB -0.820 62.385 63.200 0.007 0.000 0.797 399 S HN 0.550 nan 8.310 nan 0.000 0.493 400 I N 1.493 122.070 120.570 0.013 0.000 3.793 400 I HA 0.165 4.335 4.170 -0.000 0.000 0.315 400 I C 2.336 178.474 176.117 0.036 0.000 1.275 400 I CA 0.723 62.032 61.300 0.016 0.000 1.214 400 I CB -0.098 37.898 38.000 -0.008 0.000 1.018 400 I HN 0.380 nan 8.210 nan 0.000 0.439 401 E N 1.702 121.931 120.200 0.047 0.000 2.127 401 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 401 E C 1.738 178.437 176.600 0.165 0.000 0.964 401 E CA 0.956 57.423 56.400 0.111 0.000 0.832 401 E CB 0.013 29.753 29.700 0.067 0.000 0.790 401 E HN 0.386 nan 8.360 nan 0.000 0.465 402 E N 0.736 120.991 120.200 0.092 0.000 2.017 402 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 402 E C 2.195 178.834 176.600 0.065 0.000 0.997 402 E CA 1.119 57.561 56.400 0.070 0.000 0.804 402 E CB -0.199 29.527 29.700 0.043 0.000 0.757 402 E HN 0.167 nan 8.360 nan 0.000 0.448 403 R N 0.332 120.867 120.500 0.057 0.000 2.303 403 R HA -0.102 4.238 4.340 -0.000 0.000 0.225 403 R C 2.070 178.409 176.300 0.064 0.000 1.114 403 R CA 1.551 57.680 56.100 0.048 0.000 1.007 403 R CB -0.249 30.074 30.300 0.039 0.000 0.861 403 R HN 0.358 nan 8.270 nan 0.000 0.471 404 T N -3.468 111.154 114.554 0.113 0.000 2.978 404 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 404 T C 1.764 176.500 174.700 0.061 0.000 1.018 404 T CA -0.415 61.780 62.100 0.159 0.000 1.026 404 T CB 0.137 69.203 68.868 0.331 0.000 1.032 404 T HN 0.060 nan 8.240 nan 0.000 0.485 405 R N 1.958 122.477 120.500 0.030 0.000 2.091 405 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 405 R C -0.864 175.333 176.300 -0.172 0.000 1.136 405 R CA 1.651 57.636 56.100 -0.193 0.000 0.959 405 R CB -1.283 28.977 30.300 -0.067 0.000 0.856 405 R HN 0.309 nan 8.270 nan 0.000 0.437 406 P HA -0.194 nan 4.420 nan 0.000 0.216 406 P C 0.661 177.913 177.300 -0.080 0.000 1.157 406 P CA 1.370 64.432 63.100 -0.063 0.000 0.880 406 P CB -0.318 31.365 31.700 -0.028 0.000 0.791 407 N N -0.575 118.081 118.700 -0.074 0.000 2.609 407 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 407 N C 1.287 176.726 175.510 -0.119 0.000 1.157 407 N CA 0.327 53.336 53.050 -0.067 0.000 0.918 407 N CB -0.380 38.092 38.487 -0.025 0.000 0.978 407 N HN 0.187 nan 8.380 nan 0.000 0.448 408 L N -0.434 120.665 121.223 -0.207 0.000 2.610 408 L HA 0.013 4.353 4.340 -0.000 0.000 0.232 408 L C 1.918 178.687 176.870 -0.168 0.000 1.149 408 L CA 0.323 54.999 54.840 -0.274 0.000 0.872 408 L CB -0.002 41.786 42.059 -0.451 0.000 0.992 408 L HN 0.094 nan 8.230 nan 0.000 0.447 409 S N -1.310 114.318 115.700 -0.121 0.000 2.506 409 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 409 S C 0.998 175.555 174.600 -0.072 0.000 1.031 409 S CA -0.243 57.905 58.200 -0.087 0.000 0.911 409 S CB 0.335 63.493 63.200 -0.070 0.000 0.812 409 S HN 0.206 nan 8.310 nan 0.000 0.497 410 K N 1.437 121.796 120.400 -0.067 0.000 2.136 410 K HA 0.272 4.591 4.320 -0.000 0.000 0.237 410 K C 0.470 177.032 176.600 -0.063 0.000 1.048 410 K CA 0.096 56.351 56.287 -0.053 0.000 0.880 410 K CB 0.332 32.809 32.500 -0.037 0.000 1.105 410 K HN 0.325 nan 8.250 nan 0.000 0.507 411 T N -2.547 111.973 114.554 -0.056 0.000 2.927 411 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 411 T C 1.462 176.132 174.700 -0.050 0.000 1.040 411 T CA -0.901 61.154 62.100 -0.074 0.000 1.010 411 T CB 0.557 69.371 68.868 -0.090 0.000 1.177 411 T HN 0.450 nan 8.240 nan 0.000 0.546 412 L N 0.673 121.851 121.223 -0.075 0.000 2.021 412 L HA -0.209 4.131 4.340 -0.000 0.000 0.241 412 L C 2.852 179.789 176.870 0.112 0.000 1.101 412 L CA 2.294 57.148 54.840 0.024 0.000 0.830 412 L CB -0.692 41.221 42.059 -0.245 0.000 0.924 412 L HN 0.802 nan 8.230 nan 0.000 0.444 413 K N 0.027 120.455 120.400 0.048 0.000 2.288 413 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 413 K C 1.838 178.466 176.600 0.047 0.000 1.048 413 K CA 0.893 57.245 56.287 0.108 0.000 0.956 413 K CB 0.015 32.570 32.500 0.092 0.000 0.746 413 K HN 0.284 nan 8.250 nan 0.000 0.461 414 E N 0.832 121.035 120.200 0.006 0.000 2.533 414 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 414 E C -0.454 176.151 176.600 0.008 0.000 1.097 414 E CA 0.462 56.861 56.400 -0.001 0.000 0.887 414 E CB 0.076 29.762 29.700 -0.022 0.000 0.855 414 E HN 0.267 nan 8.360 nan 0.000 0.540 415 L N -4.151 117.087 121.223 0.026 0.000 2.869 415 L HA 0.493 4.833 4.340 -0.000 0.000 0.320 415 L C 0.551 177.447 176.870 0.043 0.000 1.306 415 L CA -0.059 54.797 54.840 0.027 0.000 0.731 415 L CB 0.360 42.429 42.059 0.017 0.000 1.123 415 L HN -0.038 nan 8.230 nan 0.000 0.553 416 G N 0.219 109.049 108.800 0.050 0.000 2.200 416 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.268 416 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.268 416 G C 0.351 175.294 174.900 0.072 0.000 0.986 416 G CA 0.689 45.821 45.100 0.054 0.000 0.677 416 G HN 0.453 nan 8.290 nan 0.000 0.532 417 L N 1.614 122.903 121.223 0.110 0.000 2.704 417 L HA 0.241 4.581 4.340 -0.000 0.000 0.279 417 L C 1.610 178.559 176.870 0.131 0.000 1.147 417 L CA -0.037 54.885 54.840 0.136 0.000 0.994 417 L CB -0.067 42.122 42.059 0.217 0.000 1.332 417 L HN 0.300 nan 8.230 nan 0.000 0.471 418 V N 0.473 120.392 119.914 0.009 0.000 3.319 418 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 418 V C 0.102 176.032 176.094 -0.273 0.000 1.094 418 V CA -0.655 61.606 62.300 -0.065 0.000 1.106 418 V CB 1.479 33.277 31.823 -0.042 0.000 1.099 418 V HN 0.539 nan 8.190 nan 0.000 0.476 419 D N -0.019 120.200 120.400 -0.301 0.000 2.442 419 D HA 0.644 5.284 4.640 -0.000 0.000 0.254 419 D C 0.782 176.952 176.300 -0.216 0.000 1.069 419 D CA 0.664 54.405 54.000 -0.432 0.000 1.017 419 D CB 1.333 41.875 40.800 -0.430 0.000 1.172 419 D HN 1.426 nan 8.370 nan 0.000 0.561 420 G N 0.957 109.648 108.800 -0.182 0.000 2.295 420 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.287 420 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.287 420 G C -0.237 174.604 174.900 -0.099 0.000 1.055 420 G CA 1.121 46.170 45.100 -0.086 0.000 0.922 420 G HN 0.646 nan 8.290 nan 0.000 0.503 421 Q N -1.583 118.130 119.800 -0.145 0.000 2.511 421 Q HA 0.754 5.094 4.340 -0.000 0.000 0.289 421 Q C -0.566 175.369 176.000 -0.108 0.000 1.021 421 Q CA -1.002 54.736 55.803 -0.108 0.000 0.785 421 Q CB 1.289 29.967 28.738 -0.100 0.000 1.472 421 Q HN 0.493 nan 8.270 nan 0.000 0.411 422 E N 1.264 121.430 120.200 -0.057 0.000 2.299 422 E HA 0.689 5.039 4.350 -0.000 0.000 0.265 422 E C -0.818 175.785 176.600 0.005 0.000 0.911 422 E CA -1.041 55.347 56.400 -0.021 0.000 0.789 422 E CB 1.952 31.647 29.700 -0.009 0.000 1.246 422 E HN 0.507 nan 8.360 nan 0.000 0.427 423 L N 0.467 121.719 121.223 0.049 0.000 2.332 423 L HA 0.792 5.132 4.340 -0.000 0.000 0.269 423 L C -0.263 176.600 176.870 -0.011 0.000 1.016 423 L CA -1.495 53.372 54.840 0.045 0.000 0.809 423 L CB 1.498 43.624 42.059 0.112 0.000 1.280 423 L HN 0.698 nan 8.230 nan 0.000 0.447 424 A N 1.169 123.971 122.820 -0.031 0.000 2.303 424 A HA 0.735 5.055 4.320 -0.000 0.000 0.320 424 A C -0.703 176.818 177.584 -0.105 0.000 1.192 424 A CA -0.489 51.498 52.037 -0.085 0.000 0.821 424 A CB 1.199 20.165 19.000 -0.056 0.000 1.188 424 A HN 0.384 nan 8.150 nan 0.000 0.492 425 V N 1.157 120.951 119.914 -0.200 0.000 2.513 425 V HA 0.806 4.925 4.120 -0.000 0.000 0.299 425 V C 0.340 176.350 176.094 -0.140 0.000 1.035 425 V CA -0.372 61.821 62.300 -0.179 0.000 0.889 425 V CB 1.351 32.984 31.823 -0.316 0.000 0.988 425 V HN 1.241 nan 8.190 nan 0.000 0.440 426 A N 2.851 125.620 122.820 -0.084 0.000 2.356 426 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 426 A C -1.203 176.356 177.584 -0.042 0.000 1.075 426 A CA -0.375 51.625 52.037 -0.063 0.000 0.746 426 A CB 1.660 20.631 19.000 -0.048 0.000 1.221 426 A HN 0.785 nan 8.150 nan 0.000 0.443 427 D N 0.968 121.353 120.400 -0.024 0.000 2.596 427 D HA 0.403 5.042 4.640 -0.000 0.000 0.234 427 D C 0.771 177.093 176.300 0.038 0.000 1.181 427 D CA -0.396 53.604 54.000 -0.000 0.000 0.856 427 D CB 2.228 43.029 40.800 0.002 0.000 1.498 427 D HN 0.152 nan 8.370 nan 0.000 0.446 428 V N 1.272 121.215 119.914 0.048 0.000 3.026 428 V HA -0.127 3.993 4.120 -0.000 0.000 0.265 428 V C 2.061 178.246 176.094 0.153 0.000 1.121 428 V CA 1.811 64.165 62.300 0.091 0.000 1.142 428 V CB -0.835 31.016 31.823 0.048 0.000 0.730 428 V HN 0.612 nan 8.190 nan 0.000 0.503 429 T N -0.541 114.074 114.554 0.102 0.000 2.588 429 T HA -0.122 4.228 4.350 -0.000 0.000 0.261 429 T C 1.080 175.854 174.700 0.123 0.000 1.069 429 T CA 2.009 64.172 62.100 0.104 0.000 1.172 429 T CB -0.081 68.815 68.868 0.047 0.000 0.863 429 T HN 0.568 nan 8.240 nan 0.000 0.408 430 T N 1.624 116.180 114.554 0.003 0.000 2.888 430 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 430 T C -1.955 172.592 174.700 -0.255 0.000 1.017 430 T CA -2.264 59.727 62.100 -0.183 0.000 1.022 430 T CB 1.807 70.580 68.868 -0.159 0.000 1.013 430 T HN -0.042 nan 8.240 nan 0.000 0.465 431 P HA 0.019 nan 4.420 nan 0.000 0.231 431 P C 0.232 177.402 177.300 -0.216 0.000 1.168 431 P CA 0.384 63.250 63.100 -0.391 0.000 0.779 431 P CB 0.210 31.398 31.700 -0.853 0.000 0.844 432 Q N -0.178 119.480 119.800 -0.237 0.000 2.256 432 Q HA 0.400 4.740 4.340 -0.000 0.000 0.232 432 Q C -0.747 175.183 176.000 -0.117 0.000 0.965 432 Q CA -0.419 55.294 55.803 -0.151 0.000 0.908 432 Q CB 0.186 28.836 28.738 -0.147 0.000 1.209 432 Q HN -0.244 nan 8.270 nan 0.000 0.489 433 T N 1.464 115.959 114.554 -0.099 0.000 2.767 433 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 433 T C -0.716 173.903 174.700 -0.136 0.000 0.963 433 T CA -0.674 61.362 62.100 -0.108 0.000 1.019 433 T CB 1.283 70.100 68.868 -0.085 0.000 0.923 433 T HN 0.481 nan 8.240 nan 0.000 0.468 434 V N 6.030 125.826 119.914 -0.198 0.000 2.539 434 V HA 0.632 4.752 4.120 -0.000 0.000 0.292 434 V C -0.788 175.068 176.094 -0.396 0.000 1.045 434 V CA -0.789 61.349 62.300 -0.270 0.000 0.945 434 V CB 0.812 32.446 31.823 -0.314 0.000 0.993 434 V HN 0.749 nan 8.190 nan 0.000 0.464 435 L N 6.916 127.962 121.223 -0.295 0.000 2.325 435 L HA 0.612 4.951 4.340 -0.000 0.000 0.278 435 L C -0.852 175.991 176.870 -0.046 0.000 1.023 435 L CA -0.306 54.408 54.840 -0.210 0.000 0.811 435 L CB 1.690 43.707 42.059 -0.071 0.000 1.249 435 L HN 0.544 nan 8.230 nan 0.000 0.431 436 F N 1.317 121.276 119.950 0.015 0.000 2.539 436 F HA 0.369 4.896 4.527 -0.000 0.000 0.328 436 F C -0.048 175.736 175.800 -0.027 0.000 1.148 436 F CA -1.122 56.891 58.000 0.022 0.000 0.940 436 F CB 1.997 41.042 39.000 0.075 0.000 1.194 436 F HN 0.350 nan 8.300 nan 0.000 0.438 437 K N 4.372 124.838 120.400 0.111 0.000 2.250 437 K HA 0.253 4.572 4.320 -0.000 0.000 0.280 437 K C -0.546 175.894 176.600 -0.268 0.000 1.098 437 K CA -0.689 55.541 56.287 -0.095 0.000 0.916 437 K CB 0.989 33.408 32.500 -0.134 0.000 1.209 437 K HN 0.364 nan 8.250 nan 0.000 0.461 438 L N 4.059 125.172 121.223 -0.183 0.000 2.499 438 L HA 0.002 4.342 4.340 -0.000 0.000 0.273 438 L C -0.608 176.063 176.870 -0.331 0.000 1.195 438 L CA 0.709 55.460 54.840 -0.149 0.000 0.882 438 L CB -0.052 41.994 42.059 -0.020 0.000 1.133 438 L HN 0.546 nan 8.230 nan 0.000 0.483 439 H N 6.769 125.872 119.070 0.055 0.000 2.718 439 H HA 0.261 4.817 4.556 -0.000 0.000 0.295 439 H C -0.763 174.686 175.328 0.202 0.000 1.051 439 H CA -0.489 55.589 56.048 0.049 0.000 1.260 439 H CB 0.361 30.131 29.762 0.013 0.000 1.403 439 H HN 0.574 nan 8.280 nan 0.000 0.488 440 F N 3.480 123.514 119.950 0.139 0.000 2.487 440 F HA 0.070 4.597 4.527 -0.000 0.000 0.364 440 F C 0.452 176.294 175.800 0.071 0.000 1.126 440 F CA -0.113 57.942 58.000 0.092 0.000 1.135 440 F CB 0.394 39.436 39.000 0.069 0.000 1.127 440 F HN 0.305 nan 8.300 nan 0.000 0.559 441 T N 0.034 114.723 114.554 0.225 0.000 3.176 441 T HA 0.306 4.656 4.350 -0.000 0.000 0.337 441 T C -0.517 174.220 174.700 0.061 0.000 0.957 441 T CA -0.709 61.456 62.100 0.108 0.000 1.092 441 T CB 1.280 70.184 68.868 0.059 0.000 1.018 441 T HN 0.316 nan 8.240 nan 0.000 0.473 442 S N 0.000 115.724 115.700 0.040 0.000 2.498 442 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 442 S CA 0.000 58.202 58.200 0.003 0.000 1.107 442 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 442 S HN 0.000 nan 8.310 nan 0.000 0.517