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 3dbl_1_B 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 GTEGFKGNAR 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 0.000 176.918 176.870 0.079 0.000 1.165 11 L CA 0.000 54.893 54.840 0.088 0.000 0.813 11 L CB 0.000 42.099 42.059 0.067 0.000 0.961 12 D N 0.790 121.214 120.400 0.040 0.000 2.478 12 D HA 0.316 4.956 4.640 -0.000 0.000 0.240 12 D C -1.096 175.133 176.300 -0.119 0.000 1.364 12 D CA -0.211 53.700 54.000 -0.148 0.000 0.987 12 D CB 1.188 41.941 40.800 -0.079 0.000 1.328 12 D HN 0.173 nan 8.370 nan 0.000 0.584 13 W N 1.519 122.813 121.300 -0.010 0.000 2.186 13 W HA 0.177 4.837 4.660 -0.000 0.000 0.355 13 W C 0.543 177.048 176.519 -0.023 0.000 1.293 13 W CA -0.292 57.041 57.345 -0.021 0.000 1.316 13 W CB 0.061 29.496 29.460 -0.041 0.000 1.212 13 W HN 0.100 nan 8.180 nan 0.000 0.610 14 E N 1.501 121.847 120.200 0.243 0.000 2.585 14 E HA 0.096 4.446 4.350 -0.000 0.000 0.252 14 E C 1.223 177.883 176.600 0.100 0.000 0.981 14 E CA 1.572 58.049 56.400 0.127 0.000 0.943 14 E CB 0.009 29.781 29.700 0.120 0.000 0.923 14 E HN 0.944 nan 8.360 nan 0.000 0.486 15 G N 3.911 112.720 108.800 0.015 0.000 2.296 15 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.282 15 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.282 15 G C 1.112 175.962 174.900 -0.082 0.000 1.014 15 G CA 0.966 46.060 45.100 -0.010 0.000 0.812 15 G HN 0.604 nan 8.290 nan 0.000 0.508 16 R N -0.985 119.312 120.500 -0.338 0.000 2.096 16 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 16 R C 1.461 177.370 176.300 -0.652 0.000 1.127 16 R CA 1.640 57.297 56.100 -0.738 0.000 0.968 16 R CB -0.158 29.054 30.300 -1.813 0.000 0.861 16 R HN 0.603 nan 8.270 nan 0.000 0.440 17 W N 0.512 121.751 121.300 -0.101 0.000 3.151 17 W HA 0.268 4.927 4.660 -0.000 0.000 0.424 17 W C 0.987 177.525 176.519 0.032 0.000 1.012 17 W CA -0.960 56.380 57.345 -0.007 0.000 2.018 17 W CB 0.177 29.620 29.460 -0.029 0.000 1.087 17 W HN 0.161 nan 8.180 nan 0.000 0.740 18 N N 0.405 119.176 118.700 0.118 0.000 2.069 18 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 18 N C 1.195 176.702 175.510 -0.006 0.000 1.031 18 N CA 1.644 54.690 53.050 -0.007 0.000 0.852 18 N CB -0.235 38.145 38.487 -0.180 0.000 1.018 18 N HN 0.296 nan 8.380 nan 0.000 0.423 19 H N -1.576 117.596 119.070 0.169 0.000 2.521 19 H HA 0.079 4.635 4.556 -0.000 0.000 0.286 19 H C 1.605 177.132 175.328 0.331 0.000 1.034 19 H CA 0.663 56.834 56.048 0.204 0.000 1.278 19 H CB 0.316 30.183 29.762 0.176 0.000 1.386 19 H HN 0.044 nan 8.280 nan 0.000 0.567 20 V N 0.091 120.272 119.914 0.444 0.000 2.575 20 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 20 V C 1.923 178.282 176.094 0.441 0.000 1.045 20 V CA 0.954 63.538 62.300 0.475 0.000 1.065 20 V CB -0.065 32.013 31.823 0.426 0.000 0.717 20 V HN 0.262 nan 8.190 nan 0.000 0.467 21 K N 0.750 121.326 120.400 0.293 0.000 2.074 21 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 21 K C 2.050 178.736 176.600 0.143 0.000 1.048 21 K CA 1.612 58.015 56.287 0.193 0.000 0.926 21 K CB -0.273 32.302 32.500 0.125 0.000 0.713 21 K HN 0.354 nan 8.250 nan 0.000 0.444 22 K N -0.269 120.159 120.400 0.047 0.000 2.442 22 K HA -0.143 4.177 4.320 -0.000 0.000 0.200 22 K C 1.431 177.876 176.600 -0.259 0.000 1.045 22 K CA 1.142 57.337 56.287 -0.154 0.000 0.937 22 K CB -0.062 32.252 32.500 -0.309 0.000 0.757 22 K HN 0.153 nan 8.250 nan 0.000 0.474 23 F N -0.686 119.394 119.950 0.217 0.000 2.622 23 F HA 0.119 4.646 4.527 -0.000 0.000 0.288 23 F C 1.600 177.614 175.800 0.357 0.000 1.120 23 F CA 0.126 58.293 58.000 0.279 0.000 1.423 23 F CB 0.250 39.482 39.000 0.387 0.000 1.127 23 F HN -0.147 nan 8.300 nan 0.000 0.588 24 L N -0.648 120.855 121.223 0.466 0.000 2.477 24 L HA 0.096 4.436 4.340 -0.000 0.000 0.220 24 L C 1.667 178.664 176.870 0.211 0.000 1.106 24 L CA 0.637 55.696 54.840 0.365 0.000 0.851 24 L CB -0.155 42.032 42.059 0.213 0.000 0.994 24 L HN 0.134 nan 8.230 nan 0.000 0.462 25 E N 0.381 120.684 120.200 0.172 0.000 2.094 25 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 25 E C 0.509 177.167 176.600 0.096 0.000 0.950 25 E CA -0.024 56.426 56.400 0.084 0.000 0.842 25 E CB 0.330 30.060 29.700 0.049 0.000 0.816 25 E HN 0.376 nan 8.360 nan 0.000 0.465 26 R N 1.380 121.935 120.500 0.090 0.000 2.649 26 R HA 0.283 4.623 4.340 -0.000 0.000 0.270 26 R C 0.280 176.673 176.300 0.155 0.000 1.105 26 R CA -0.118 56.022 56.100 0.068 0.000 1.193 26 R CB 0.766 31.064 30.300 -0.003 0.000 1.120 26 R HN 0.075 nan 8.270 nan 0.000 0.561 27 S N -1.061 114.703 115.700 0.107 0.000 2.715 27 S HA 0.875 5.345 4.470 -0.000 0.000 0.307 27 S C -0.209 174.359 174.600 -0.055 0.000 1.119 27 S CA -0.628 57.639 58.200 0.111 0.000 0.937 27 S CB 2.248 65.557 63.200 0.180 0.000 1.150 27 S HN 0.781 nan 8.310 nan 0.000 0.521 28 G N -0.473 108.235 108.800 -0.154 0.000 2.649 28 G HA2 0.617 4.576 3.960 -0.000 0.000 0.290 28 G HA3 0.617 4.576 3.960 -0.000 0.000 0.290 28 G C -2.679 172.083 174.900 -0.229 0.000 1.426 28 G CA -1.185 43.799 45.100 -0.193 0.000 0.794 28 G HN 0.517 nan 8.290 nan 0.000 0.483 29 P HA 0.131 nan 4.420 nan 0.000 0.241 29 P C 0.249 177.403 177.300 -0.245 0.000 1.191 29 P CA 0.627 63.516 63.100 -0.352 0.000 0.771 29 P CB 0.092 31.479 31.700 -0.521 0.000 0.929 30 F N 0.251 120.148 119.950 -0.088 0.000 2.668 30 F HA 0.119 4.646 4.527 -0.000 0.000 0.301 30 F C 1.476 177.153 175.800 -0.204 0.000 1.106 30 F CA -0.754 57.216 58.000 -0.051 0.000 1.289 30 F CB 0.352 39.428 39.000 0.127 0.000 1.006 30 F HN -0.151 nan 8.300 nan 0.000 0.535 31 T N -2.980 111.461 114.554 -0.189 0.000 2.788 31 T HA 0.092 4.442 4.350 -0.000 0.000 0.287 31 T C -0.284 174.378 174.700 -0.062 0.000 1.007 31 T CA -0.337 61.545 62.100 -0.364 0.000 1.005 31 T CB 1.045 69.545 68.868 -0.613 0.000 1.012 31 T HN 0.210 nan 8.240 nan 0.000 0.530 32 H N 2.612 121.632 119.070 -0.084 0.000 2.722 32 H HA 0.291 4.847 4.556 -0.000 0.000 0.328 32 H C -1.359 174.014 175.328 0.076 0.000 1.067 32 H CA -1.606 54.463 56.048 0.035 0.000 1.447 32 H CB 0.997 30.802 29.762 0.071 0.000 1.469 32 H HN 0.356 nan 8.280 nan 0.000 0.544 33 P HA -0.269 nan 4.420 nan 0.000 0.219 33 P C 0.493 177.785 177.300 -0.014 0.000 1.158 33 P CA 1.601 64.606 63.100 -0.158 0.000 0.895 33 P CB 0.315 31.866 31.700 -0.249 0.000 0.792 34 D N -1.437 118.984 120.400 0.034 0.000 2.407 34 D HA -0.056 4.583 4.640 -0.000 0.000 0.234 34 D C 0.849 177.251 176.300 0.171 0.000 1.029 34 D CA 0.300 54.386 54.000 0.142 0.000 0.937 34 D CB -0.603 40.343 40.800 0.244 0.000 0.882 34 D HN 0.173 nan 8.370 nan 0.000 0.531 35 F N 1.469 121.443 119.950 0.040 0.000 2.472 35 F HA 0.138 4.665 4.527 -0.000 0.000 0.312 35 F C 0.414 176.201 175.800 -0.021 0.000 1.256 35 F CA -0.034 57.973 58.000 0.012 0.000 1.275 35 F CB 0.619 39.621 39.000 0.003 0.000 1.228 35 F HN -0.230 nan 8.300 nan 0.000 0.567 36 E N 2.577 122.314 120.200 -0.772 0.000 2.782 36 E HA 0.135 4.485 4.350 -0.000 0.000 0.372 36 E C -2.529 173.636 176.600 -0.725 0.000 0.944 36 E CA -1.326 54.777 56.400 -0.495 0.000 0.749 36 E CB 0.738 30.252 29.700 -0.311 0.000 1.453 36 E HN 0.270 nan 8.360 nan 0.000 0.402 37 P HA -0.017 nan 4.420 nan 0.000 0.266 37 P C -0.418 176.754 177.300 -0.213 0.000 1.186 37 P CA 0.318 63.276 63.100 -0.235 0.000 0.767 37 P CB 1.232 32.935 31.700 0.005 0.000 0.820 38 S N 0.078 115.685 115.700 -0.154 0.000 2.627 38 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 38 S C 0.331 174.888 174.600 -0.072 0.000 1.130 38 S CA -0.078 58.046 58.200 -0.126 0.000 0.819 38 S CB 1.023 64.113 63.200 -0.184 0.000 1.100 38 S HN 0.469 nan 8.310 nan 0.000 0.465 39 T N 0.510 115.026 114.554 -0.063 0.000 3.015 39 T HA 0.309 4.659 4.350 -0.000 0.000 0.250 39 T C 0.818 175.493 174.700 -0.042 0.000 1.057 39 T CA 0.660 62.739 62.100 -0.036 0.000 1.066 39 T CB -0.195 68.656 68.868 -0.027 0.000 0.959 39 T HN 0.597 nan 8.240 nan 0.000 0.488 40 E N 0.889 121.048 120.200 -0.068 0.000 2.502 40 E HA 0.079 4.428 4.350 -0.000 0.000 0.194 40 E C 1.779 178.344 176.600 -0.059 0.000 1.062 40 E CA -0.044 56.318 56.400 -0.063 0.000 0.867 40 E CB 0.229 29.872 29.700 -0.095 0.000 0.888 40 E HN 0.399 nan 8.360 nan 0.000 0.510 41 S N 1.150 116.806 115.700 -0.073 0.000 2.345 41 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 41 S C 1.850 176.425 174.600 -0.041 0.000 1.031 41 S CA 0.533 58.694 58.200 -0.066 0.000 0.984 41 S CB -0.152 62.998 63.200 -0.083 0.000 0.874 41 S HN 0.205 nan 8.310 nan 0.000 0.451 42 L N 1.831 123.017 121.223 -0.062 0.000 2.042 42 L HA -0.120 4.219 4.340 -0.000 0.000 0.210 42 L C 2.301 179.063 176.870 -0.180 0.000 1.076 42 L CA 1.851 56.608 54.840 -0.138 0.000 0.749 42 L CB -0.744 41.238 42.059 -0.128 0.000 0.893 42 L HN 0.179 nan 8.230 nan 0.000 0.432 43 Q N -1.682 118.062 119.800 -0.094 0.000 2.123 43 Q HA -0.170 4.169 4.340 -0.000 0.000 0.199 43 Q C 2.001 177.980 176.000 -0.034 0.000 0.966 43 Q CA 1.571 57.328 55.803 -0.078 0.000 0.845 43 Q CB -0.428 28.294 28.738 -0.027 0.000 0.907 43 Q HN 0.531 nan 8.270 nan 0.000 0.439 44 F N -0.189 119.673 119.950 -0.147 0.000 2.102 44 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 44 F C 1.692 177.396 175.800 -0.161 0.000 1.105 44 F CA 1.173 59.093 58.000 -0.134 0.000 1.239 44 F CB -0.602 38.316 39.000 -0.135 0.000 0.991 44 F HN 0.238 nan 8.300 nan 0.000 0.474 45 L N 0.485 121.639 121.223 -0.115 0.000 1.944 45 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 45 L C 2.350 179.015 176.870 -0.343 0.000 1.075 45 L CA 1.994 56.653 54.840 -0.302 0.000 0.767 45 L CB -1.244 40.578 42.059 -0.395 0.000 0.890 45 L HN 0.241 nan 8.230 nan 0.000 0.434 46 L N -0.479 120.541 121.223 -0.337 0.000 2.064 46 L HA -0.314 4.026 4.340 -0.000 0.000 0.216 46 L C 2.191 178.954 176.870 -0.179 0.000 1.077 46 L CA 1.805 56.477 54.840 -0.280 0.000 0.766 46 L CB -0.796 41.083 42.059 -0.301 0.000 0.890 46 L HN 0.461 nan 8.230 nan 0.000 0.435 47 D N -1.819 118.467 120.400 -0.189 0.000 2.213 47 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 47 D C 2.066 178.245 176.300 -0.202 0.000 0.961 47 D CA 1.805 55.709 54.000 -0.160 0.000 0.853 47 D CB 0.068 40.785 40.800 -0.137 0.000 0.967 47 D HN 0.412 nan 8.370 nan 0.000 0.496 48 T N -2.912 111.442 114.554 -0.333 0.000 2.975 48 T HA 0.103 4.453 4.350 -0.000 0.000 0.257 48 T C 0.860 175.485 174.700 -0.124 0.000 1.003 48 T CA -0.381 61.524 62.100 -0.325 0.000 0.932 48 T CB -0.436 68.030 68.868 -0.669 0.000 1.087 48 T HN -0.001 nan 8.240 nan 0.000 0.512 49 C N 3.735 122.986 119.300 -0.083 0.000 2.416 49 C HA 0.470 4.929 4.460 -0.000 0.000 0.355 49 C C 0.268 175.382 174.990 0.207 0.000 1.211 49 C CA -0.781 58.354 59.018 0.195 0.000 1.699 49 C CB -1.438 26.374 27.740 0.119 0.000 2.310 49 C HN 0.430 nan 8.230 nan 0.000 0.539 50 K N 4.712 125.141 120.400 0.048 0.000 2.248 50 K HA 0.532 4.852 4.320 -0.000 0.000 0.281 50 K C -0.775 175.884 176.600 0.098 0.000 1.054 50 K CA -0.293 55.957 56.287 -0.061 0.000 0.903 50 K CB 1.330 33.580 32.500 -0.415 0.000 1.077 50 K HN 0.471 nan 8.250 nan 0.000 0.474 51 V N 4.754 124.767 119.914 0.164 0.000 2.448 51 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 51 V C -0.760 175.322 176.094 -0.021 0.000 1.025 51 V CA -1.033 61.299 62.300 0.054 0.000 0.859 51 V CB 1.540 33.305 31.823 -0.098 0.000 0.988 51 V HN 0.549 nan 8.190 nan 0.000 0.431 52 L N 6.832 127.869 121.223 -0.308 0.000 2.287 52 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 52 L C -0.522 176.194 176.870 -0.256 0.000 1.022 52 L CA 0.154 54.677 54.840 -0.528 0.000 0.814 52 L CB 1.615 42.816 42.059 -1.430 0.000 1.217 52 L HN 0.430 nan 8.230 nan 0.000 0.420 53 V N 6.765 126.612 119.914 -0.111 0.000 2.398 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 53 V C 0.191 176.278 176.094 -0.012 0.000 1.026 53 V CA -0.418 61.847 62.300 -0.058 0.000 0.868 53 V CB 1.474 33.282 31.823 -0.025 0.000 0.982 53 V HN 0.623 nan 8.190 nan 0.000 0.443 54 I N 4.352 124.917 120.570 -0.007 0.000 2.339 54 I HA 0.707 4.877 4.170 -0.000 0.000 0.290 54 I C 0.692 176.828 176.117 0.032 0.000 0.994 54 I CA -0.105 61.217 61.300 0.035 0.000 1.191 54 I CB 1.321 39.350 38.000 0.047 0.000 1.343 54 I HN 0.888 nan 8.210 nan 0.000 0.458 55 G N 4.600 113.431 108.800 0.052 0.000 2.879 55 G HA2 0.094 4.053 3.960 -0.000 0.000 0.686 55 G HA3 0.094 4.053 3.960 -0.000 0.000 0.686 55 G C -0.421 174.504 174.900 0.042 0.000 1.115 55 G CA -0.303 44.824 45.100 0.045 0.000 0.770 55 G HN 1.015 nan 8.290 nan 0.000 0.601 56 A N 1.474 124.333 122.820 0.064 0.000 3.113 56 A HA 0.763 5.083 4.320 -0.000 0.000 0.307 56 A C 1.066 178.702 177.584 0.086 0.000 1.025 56 A CA 0.861 52.940 52.037 0.070 0.000 1.012 56 A CB 0.187 19.273 19.000 0.144 0.000 1.085 56 A HN 2.279 nan 8.150 nan 0.000 0.519 57 G N -0.936 107.884 108.800 0.033 0.000 4.912 57 G HA2 0.519 4.478 3.960 -0.000 0.000 0.307 57 G HA3 0.519 4.478 3.960 -0.000 0.000 0.307 57 G C 0.768 175.656 174.900 -0.020 0.000 1.381 57 G CA 0.229 45.350 45.100 0.035 0.000 1.057 57 G HN 1.556 nan 8.290 nan 0.000 0.593 58 G N 0.210 108.958 108.800 -0.088 0.000 3.178 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.200 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.200 58 G C 1.284 176.157 174.900 -0.045 0.000 1.831 58 G CA 0.140 45.198 45.100 -0.069 0.000 1.470 58 G HN 0.365 nan 8.290 nan 0.000 0.591 59 L N 2.121 123.327 121.223 -0.028 0.000 2.156 59 L HA 0.178 4.517 4.340 -0.000 0.000 0.208 59 L C 3.088 179.935 176.870 -0.038 0.000 1.095 59 L CA 1.673 56.499 54.840 -0.025 0.000 0.770 59 L CB -0.669 41.376 42.059 -0.023 0.000 0.914 59 L HN 0.544 nan 8.230 nan 0.000 0.439 60 G N -0.425 108.346 108.800 -0.049 0.000 2.511 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 60 G C 1.620 176.455 174.900 -0.108 0.000 1.218 60 G CA 1.001 46.068 45.100 -0.055 0.000 0.788 60 G HN 0.408 nan 8.290 nan 0.000 0.560 61 C N 0.206 119.367 119.300 -0.231 0.000 2.401 61 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 61 C C 2.722 177.582 174.990 -0.216 0.000 1.233 61 C CA 1.144 59.893 59.018 -0.448 0.000 1.753 61 C CB -0.899 26.237 27.740 -1.008 0.000 2.029 61 C HN 0.620 nan 8.230 nan 0.000 0.478 62 E N 0.887 121.077 120.200 -0.016 0.000 2.058 62 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 62 E C 2.025 178.675 176.600 0.084 0.000 0.997 62 E CA 1.205 57.720 56.400 0.191 0.000 0.801 62 E CB -0.426 29.348 29.700 0.122 0.000 0.746 62 E HN 0.584 nan 8.360 nan 0.000 0.450 63 L N -0.140 121.089 121.223 0.009 0.000 1.989 63 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 63 L C 2.524 179.393 176.870 -0.002 0.000 1.071 63 L CA 1.205 56.035 54.840 -0.017 0.000 0.749 63 L CB -0.516 41.517 42.059 -0.044 0.000 0.890 63 L HN 0.246 nan 8.230 nan 0.000 0.431 64 L N -0.224 121.000 121.223 0.001 0.000 1.990 64 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 64 L C 2.762 179.681 176.870 0.082 0.000 1.072 64 L CA 1.673 56.531 54.840 0.029 0.000 0.755 64 L CB -0.655 41.411 42.059 0.012 0.000 0.889 64 L HN 0.314 nan 8.230 nan 0.000 0.432 65 K N 0.216 120.684 120.400 0.113 0.000 2.009 65 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 65 K C 1.989 178.664 176.600 0.125 0.000 1.049 65 K CA 1.888 58.273 56.287 0.163 0.000 0.929 65 K CB -0.111 32.537 32.500 0.247 0.000 0.714 65 K HN 0.264 nan 8.250 nan 0.000 0.440 66 N N 1.148 119.898 118.700 0.083 0.000 2.094 66 N HA -0.183 4.556 4.740 -0.000 0.000 0.191 66 N C 1.959 177.523 175.510 0.091 0.000 1.023 66 N CA 1.403 54.486 53.050 0.055 0.000 0.857 66 N CB -0.346 38.144 38.487 0.006 0.000 1.013 66 N HN 0.255 nan 8.380 nan 0.000 0.426 67 L N 0.484 121.750 121.223 0.072 0.000 2.027 67 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 67 L C 2.505 179.552 176.870 0.295 0.000 1.074 67 L CA 1.065 55.969 54.840 0.107 0.000 0.745 67 L CB -0.703 41.290 42.059 -0.110 0.000 0.898 67 L HN 0.082 nan 8.230 nan 0.000 0.433 68 A N 0.398 123.362 122.820 0.240 0.000 1.958 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 68 A C 2.094 179.911 177.584 0.388 0.000 1.178 68 A CA 1.677 53.890 52.037 0.294 0.000 0.642 68 A CB -0.809 18.337 19.000 0.242 0.000 0.816 68 A HN 0.436 nan 8.150 nan 0.000 0.453 69 L N -0.598 120.826 121.223 0.334 0.000 2.612 69 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 69 L C 1.367 178.500 176.870 0.438 0.000 1.140 69 L CA 0.235 55.303 54.840 0.381 0.000 0.896 69 L CB 0.176 42.361 42.059 0.209 0.000 1.065 69 L HN 0.228 nan 8.230 nan 0.000 0.447 70 S N -0.476 115.470 115.700 0.410 0.000 2.559 70 S HA 0.307 4.777 4.470 -0.000 0.000 0.226 70 S C 1.210 175.997 174.600 0.312 0.000 1.000 70 S CA 0.552 58.976 58.200 0.373 0.000 0.948 70 S CB 0.974 64.420 63.200 0.411 0.000 0.870 70 S HN 0.558 nan 8.310 nan 0.000 0.497 71 G N 1.142 109.979 108.800 0.061 0.000 2.143 71 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.175 71 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.175 71 G C -0.257 174.373 174.900 -0.450 0.000 1.004 71 G CA -0.667 44.153 45.100 -0.468 0.000 0.671 71 G HN 0.349 nan 8.290 nan 0.000 0.512 72 F N -0.671 119.249 119.950 -0.051 0.000 2.507 72 F HA 0.829 5.356 4.527 -0.000 0.000 0.327 72 F C 1.395 177.202 175.800 0.011 0.000 1.068 72 F CA -0.902 57.091 58.000 -0.012 0.000 0.965 72 F CB 1.826 40.854 39.000 0.047 0.000 1.192 72 F HN -0.065 nan 8.300 nan 0.000 0.476 73 R N -0.704 119.907 120.500 0.185 0.000 2.840 73 R HA 0.131 4.470 4.340 -0.000 0.000 0.173 73 R C -0.287 176.103 176.300 0.151 0.000 0.791 73 R CA -0.128 56.055 56.100 0.138 0.000 1.069 73 R CB 0.263 30.601 30.300 0.062 0.000 1.537 73 R HN 0.423 nan 8.270 nan 0.000 0.609 74 Q N 1.911 121.799 119.800 0.147 0.000 2.641 74 Q HA 0.237 4.577 4.340 -0.000 0.000 0.225 74 Q C -0.664 175.489 176.000 0.255 0.000 1.309 74 Q CA 0.657 56.562 55.803 0.171 0.000 0.935 74 Q CB -0.029 28.765 28.738 0.094 0.000 1.557 74 Q HN 0.335 nan 8.270 nan 0.000 0.563 75 I N 1.770 122.503 120.570 0.272 0.000 2.433 75 I HA 0.295 4.464 4.170 -0.000 0.000 0.292 75 I C 0.173 176.500 176.117 0.350 0.000 1.001 75 I CA -0.608 60.856 61.300 0.273 0.000 1.119 75 I CB 1.486 39.582 38.000 0.160 0.000 1.289 75 I HN 0.343 nan 8.210 nan 0.000 0.438 76 H N 4.934 124.093 119.070 0.148 0.000 2.469 76 H HA 0.650 5.206 4.556 -0.000 0.000 0.342 76 H C -1.092 174.315 175.328 0.131 0.000 1.115 76 H CA -0.965 55.209 56.048 0.208 0.000 1.204 76 H CB 2.596 32.589 29.762 0.384 0.000 1.492 76 H HN 0.229 nan 8.280 nan 0.000 0.499 77 V N 4.806 124.870 119.914 0.251 0.000 2.588 77 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 77 V C 0.009 176.251 176.094 0.247 0.000 1.042 77 V CA -0.719 61.687 62.300 0.176 0.000 0.877 77 V CB 2.007 33.895 31.823 0.109 0.000 0.996 77 V HN 0.584 nan 8.190 nan 0.000 0.425 78 I N 3.280 123.974 120.570 0.206 0.000 2.530 78 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 78 I C -0.878 175.340 176.117 0.167 0.000 1.011 78 I CA -0.204 61.240 61.300 0.240 0.000 1.107 78 I CB 2.064 40.203 38.000 0.232 0.000 1.285 78 I HN 0.683 nan 8.210 nan 0.000 0.436 79 D N 5.569 126.070 120.400 0.169 0.000 2.747 79 D HA 0.191 4.831 4.640 -0.000 0.000 0.218 79 D C -0.285 176.096 176.300 0.134 0.000 1.230 79 D CA -0.396 53.678 54.000 0.123 0.000 0.774 79 D CB 1.690 42.565 40.800 0.125 0.000 1.667 79 D HN 0.643 nan 8.370 nan 0.000 0.499 80 M N 0.035 119.663 119.600 0.047 0.000 2.414 80 M HA 0.322 4.802 4.480 -0.000 0.000 0.251 80 M C -0.094 176.264 176.300 0.097 0.000 1.116 80 M CA -0.031 55.239 55.300 -0.050 0.000 1.056 80 M CB 0.451 32.955 32.600 -0.159 0.000 1.388 80 M HN -0.052 nan 8.290 nan 0.000 0.487 81 D N 2.177 122.638 120.400 0.102 0.000 2.377 81 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 81 D C -0.443 175.908 176.300 0.084 0.000 1.196 81 D CA 0.376 54.424 54.000 0.080 0.000 0.962 81 D CB 1.456 42.273 40.800 0.028 0.000 1.127 81 D HN 0.005 nan 8.370 nan 0.000 0.471 82 T N 0.114 114.671 114.554 0.005 0.000 2.908 82 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 82 T C 0.199 174.809 174.700 -0.149 0.000 1.034 82 T CA -0.660 61.386 62.100 -0.089 0.000 1.010 82 T CB 0.820 69.651 68.868 -0.061 0.000 1.068 82 T HN 0.135 nan 8.240 nan 0.000 0.481 83 I N 3.523 123.938 120.570 -0.258 0.000 2.598 83 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 83 I C 0.480 176.524 176.117 -0.122 0.000 1.140 83 I CA 0.174 61.314 61.300 -0.267 0.000 1.420 83 I CB 0.317 38.066 38.000 -0.418 0.000 1.387 83 I HN 0.498 nan 8.210 nan 0.000 0.553 84 D N 5.249 125.613 120.400 -0.059 0.000 2.342 84 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 84 D C 0.626 176.929 176.300 0.005 0.000 1.019 84 D CA -0.593 53.392 54.000 -0.025 0.000 0.864 84 D CB 2.572 43.362 40.800 -0.017 0.000 1.315 84 D HN 0.313 nan 8.370 nan 0.000 0.468 85 V N 3.562 123.480 119.914 0.007 0.000 2.380 85 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 85 V C 2.049 178.163 176.094 0.034 0.000 1.063 85 V CA 3.232 65.546 62.300 0.024 0.000 1.055 85 V CB -0.572 31.263 31.823 0.019 0.000 0.657 85 V HN 0.695 nan 8.190 nan 0.000 0.455 86 S N -0.143 115.574 115.700 0.027 0.000 2.595 86 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 86 S C 1.422 176.044 174.600 0.036 0.000 0.974 86 S CA 1.124 59.341 58.200 0.027 0.000 0.942 86 S CB -0.725 62.484 63.200 0.016 0.000 0.766 86 S HN 0.746 nan 8.310 nan 0.000 0.536 87 N N 1.875 120.609 118.700 0.057 0.000 2.395 87 N HA 0.207 4.947 4.740 -0.000 0.000 0.175 87 N C 1.415 176.972 175.510 0.078 0.000 1.029 87 N CA 0.644 53.744 53.050 0.082 0.000 0.897 87 N CB -0.528 38.055 38.487 0.161 0.000 0.991 87 N HN 0.443 nan 8.380 nan 0.000 0.441 88 L N 1.634 122.906 121.223 0.081 0.000 2.549 88 L HA -0.086 4.253 4.340 -0.000 0.000 0.230 88 L C 1.651 178.551 176.870 0.049 0.000 1.162 88 L CA 0.681 55.562 54.840 0.069 0.000 0.834 88 L CB -0.656 41.447 42.059 0.073 0.000 0.947 88 L HN 0.267 nan 8.230 nan 0.000 0.452 89 N N 1.452 120.178 118.700 0.043 0.000 2.467 89 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 89 N C 1.490 177.027 175.510 0.044 0.000 1.106 89 N CA 0.717 53.791 53.050 0.041 0.000 0.892 89 N CB 0.211 38.719 38.487 0.035 0.000 0.969 89 N HN 0.578 nan 8.380 nan 0.000 0.454 90 R N -1.359 119.165 120.500 0.039 0.000 2.729 90 R HA 0.166 4.505 4.340 -0.000 0.000 0.215 90 R C -0.084 176.235 176.300 0.032 0.000 0.970 90 R CA -0.282 55.849 56.100 0.052 0.000 1.196 90 R CB -0.218 30.105 30.300 0.038 0.000 1.670 90 R HN -0.015 nan 8.270 nan 0.000 0.575 91 Q N 2.436 122.189 119.800 -0.080 0.000 2.844 91 Q HA 0.148 4.488 4.340 -0.000 0.000 0.235 91 Q C -0.060 175.608 176.000 -0.553 0.000 1.336 91 Q CA -0.386 55.194 55.803 -0.371 0.000 1.026 91 Q CB 0.092 28.640 28.738 -0.317 0.000 1.513 91 Q HN 0.411 nan 8.270 nan 0.000 0.577 92 F N -1.230 118.496 119.950 -0.374 0.000 2.411 92 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 92 F C 0.810 176.253 175.800 -0.594 0.000 1.077 92 F CA 0.777 58.558 58.000 -0.365 0.000 1.439 92 F CB -0.294 38.542 39.000 -0.273 0.000 1.085 92 F HN 0.287 nan 8.300 nan 0.000 0.564 93 L N -0.576 119.854 121.223 -1.322 0.000 2.599 93 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 93 L C -0.200 176.345 176.870 -0.543 0.000 1.141 93 L CA 0.092 54.155 54.840 -1.296 0.000 0.877 93 L CB -0.568 40.762 42.059 -1.216 0.000 1.009 93 L HN 0.101 nan 8.230 nan 0.000 0.447 94 F N -0.476 119.343 119.950 -0.218 0.000 2.495 94 F HA 0.566 5.092 4.527 -0.000 0.000 0.327 94 F C 0.478 176.280 175.800 0.004 0.000 1.103 94 F CA -1.352 56.611 58.000 -0.062 0.000 0.949 94 F CB 1.342 40.297 39.000 -0.076 0.000 1.142 94 F HN -0.227 nan 8.300 nan 0.000 0.457 95 R N 1.819 122.465 120.500 0.245 0.000 2.856 95 R HA 0.389 4.728 4.340 -0.000 0.000 0.258 95 R C -1.990 174.378 176.300 0.113 0.000 1.066 95 R CA -2.479 53.716 56.100 0.159 0.000 1.045 95 R CB 0.700 31.092 30.300 0.153 0.000 1.178 95 R HN 0.223 nan 8.270 nan 0.000 0.499 96 P HA -0.192 nan 4.420 nan 0.000 0.217 96 P C 0.739 178.059 177.300 0.033 0.000 1.148 96 P CA 1.749 64.879 63.100 0.051 0.000 0.828 96 P CB 0.247 31.973 31.700 0.043 0.000 0.783 97 K N -1.064 119.359 120.400 0.038 0.000 2.217 97 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 97 K C 1.172 177.775 176.600 0.004 0.000 1.051 97 K CA 1.339 57.638 56.287 0.020 0.000 0.952 97 K CB -0.631 31.884 32.500 0.024 0.000 0.736 97 K HN 0.036 nan 8.250 nan 0.000 0.453 98 D N 1.457 121.867 120.400 0.016 0.000 2.348 98 D HA 0.030 4.669 4.640 -0.000 0.000 0.216 98 D C 0.683 176.929 176.300 -0.090 0.000 0.970 98 D CA 0.354 54.339 54.000 -0.026 0.000 0.889 98 D CB -0.106 40.703 40.800 0.013 0.000 0.912 98 D HN 0.270 nan 8.370 nan 0.000 0.524 99 I N 0.644 121.178 120.570 -0.059 0.000 2.906 99 I HA -0.075 4.094 4.170 -0.000 0.000 0.301 99 I C 1.802 177.863 176.117 -0.093 0.000 1.221 99 I CA 1.077 62.331 61.300 -0.077 0.000 1.435 99 I CB 0.331 38.310 38.000 -0.035 0.000 1.345 99 I HN 0.200 nan 8.210 nan 0.000 0.558 100 G N 5.403 114.131 108.800 -0.120 0.000 2.279 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 100 G C 0.409 175.214 174.900 -0.159 0.000 1.015 100 G CA -0.489 44.542 45.100 -0.114 0.000 0.621 100 G HN 0.580 nan 8.290 nan 0.000 0.506 101 R N 2.175 122.559 120.500 -0.193 0.000 2.539 101 R HA 0.431 4.771 4.340 -0.000 0.000 0.275 101 R C -2.307 173.798 176.300 -0.327 0.000 1.077 101 R CA -1.283 54.671 56.100 -0.244 0.000 1.097 101 R CB 0.565 30.742 30.300 -0.205 0.000 1.018 101 R HN 0.197 nan 8.270 nan 0.000 0.483 102 P HA -0.036 nan 4.420 nan 0.000 0.266 102 P C -0.359 176.753 177.300 -0.313 0.000 1.215 102 P CA 0.203 63.038 63.100 -0.441 0.000 0.763 102 P CB 0.693 31.831 31.700 -0.936 0.000 0.806 103 K N 3.243 123.472 120.400 -0.286 0.000 2.077 103 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 103 K C 2.059 178.634 176.600 -0.041 0.000 1.051 103 K CA 2.261 58.354 56.287 -0.324 0.000 0.929 103 K CB -0.749 31.677 32.500 -0.122 0.000 0.715 103 K HN 0.492 nan 8.250 nan 0.000 0.451 104 A N 1.553 124.393 122.820 0.033 0.000 1.865 104 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 104 A C 2.150 179.754 177.584 0.034 0.000 1.191 104 A CA 1.904 53.988 52.037 0.079 0.000 0.623 104 A CB -0.621 18.456 19.000 0.129 0.000 0.826 104 A HN 0.469 nan 8.150 nan 0.000 0.444 105 E N -0.322 119.857 120.200 -0.034 0.000 2.097 105 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 105 E C 1.896 178.490 176.600 -0.010 0.000 1.000 105 E CA 1.734 58.102 56.400 -0.054 0.000 0.804 105 E CB -0.149 29.473 29.700 -0.129 0.000 0.740 105 E HN 0.348 nan 8.360 nan 0.000 0.454 106 V N 1.022 120.925 119.914 -0.017 0.000 2.358 106 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 106 V C 2.456 178.688 176.094 0.228 0.000 1.047 106 V CA 1.682 64.029 62.300 0.078 0.000 1.035 106 V CB -0.749 31.067 31.823 -0.012 0.000 0.658 106 V HN 0.430 nan 8.190 nan 0.000 0.452 107 A N 0.052 123.035 122.820 0.272 0.000 1.933 107 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 107 A C 2.403 180.072 177.584 0.142 0.000 1.175 107 A CA 2.098 54.261 52.037 0.210 0.000 0.628 107 A CB -0.687 18.413 19.000 0.166 0.000 0.814 107 A HN 0.555 nan 8.150 nan 0.000 0.444 108 A N -0.360 122.525 122.820 0.108 0.000 1.855 108 A HA -0.158 4.161 4.320 -0.000 0.000 0.215 108 A C 2.016 179.664 177.584 0.106 0.000 1.191 108 A CA 1.730 53.815 52.037 0.079 0.000 0.613 108 A CB -0.685 18.329 19.000 0.024 0.000 0.829 108 A HN 0.641 nan 8.150 nan 0.000 0.442 109 E N -1.012 119.248 120.200 0.100 0.000 2.048 109 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 109 E C 1.861 178.547 176.600 0.144 0.000 1.021 109 E CA 1.838 58.295 56.400 0.094 0.000 0.825 109 E CB -0.363 29.385 29.700 0.080 0.000 0.756 109 E HN 0.591 nan 8.360 nan 0.000 0.454 110 F N 0.305 120.286 119.950 0.051 0.000 2.095 110 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 110 F C 2.198 178.034 175.800 0.059 0.000 1.104 110 F CA 1.148 59.181 58.000 0.055 0.000 1.232 110 F CB -0.093 38.940 39.000 0.055 0.000 0.987 110 F HN 0.117 nan 8.300 nan 0.000 0.475 111 L N 0.856 122.327 121.223 0.413 0.000 2.027 111 L HA -0.249 4.091 4.340 -0.000 0.000 0.206 111 L C 2.094 179.083 176.870 0.198 0.000 1.074 111 L CA 1.648 56.673 54.840 0.309 0.000 0.745 111 L CB -0.998 41.184 42.059 0.205 0.000 0.898 111 L HN 0.110 nan 8.230 nan 0.000 0.433 112 N N -0.464 118.321 118.700 0.141 0.000 2.223 112 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 112 N C 1.503 177.059 175.510 0.077 0.000 1.016 112 N CA 1.431 54.543 53.050 0.102 0.000 0.863 112 N CB -0.361 38.170 38.487 0.072 0.000 0.983 112 N HN 0.517 nan 8.380 nan 0.000 0.429 113 D N 1.023 121.447 120.400 0.041 0.000 2.106 113 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 113 D C 1.988 178.281 176.300 -0.012 0.000 0.977 113 D CA 0.766 54.754 54.000 -0.021 0.000 0.844 113 D CB 0.194 40.925 40.800 -0.115 0.000 1.002 113 D HN -0.020 nan 8.370 nan 0.000 0.461 114 R N 0.739 121.231 120.500 -0.013 0.000 2.088 114 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 114 R C 0.538 176.910 176.300 0.121 0.000 1.136 114 R CA 1.057 57.185 56.100 0.046 0.000 0.926 114 R CB -0.824 29.582 30.300 0.176 0.000 0.837 114 R HN 0.040 nan 8.270 nan 0.000 0.429 115 V N 2.982 122.999 119.914 0.172 0.000 2.387 115 V HA 0.124 4.244 4.120 -0.000 0.000 0.260 115 V C -1.608 174.605 176.094 0.199 0.000 1.054 115 V CA -1.237 61.184 62.300 0.202 0.000 0.967 115 V CB 1.002 32.962 31.823 0.228 0.000 1.036 115 V HN 0.335 nan 8.190 nan 0.000 0.481 116 P HA -0.252 nan 4.420 nan 0.000 0.214 116 P C 0.800 178.212 177.300 0.187 0.000 0.989 116 P CA 1.743 64.985 63.100 0.236 0.000 1.008 116 P CB 0.074 32.010 31.700 0.393 0.000 0.747 117 N N -2.149 116.670 118.700 0.197 0.000 2.321 117 N HA 0.078 4.817 4.740 -0.000 0.000 0.242 117 N C -0.077 175.527 175.510 0.156 0.000 1.141 117 N CA -0.136 53.011 53.050 0.161 0.000 0.864 117 N CB -0.602 37.973 38.487 0.148 0.000 1.100 117 N HN 0.167 nan 8.380 nan 0.000 0.510 118 C N 0.840 120.243 119.300 0.171 0.000 2.705 118 C HA 0.212 4.671 4.460 -0.000 0.000 0.382 118 C C 1.094 176.155 174.990 0.118 0.000 1.322 118 C CA -0.006 59.109 59.018 0.162 0.000 2.290 118 C CB -0.229 27.619 27.740 0.180 0.000 2.650 118 C HN 0.516 nan 8.230 nan 0.000 0.695 119 N N 1.975 120.739 118.700 0.107 0.000 2.703 119 N HA 0.268 5.008 4.740 -0.000 0.000 0.283 119 N C -1.178 174.369 175.510 0.062 0.000 1.851 119 N CA -0.308 52.787 53.050 0.075 0.000 0.826 119 N CB 0.583 39.111 38.487 0.068 0.000 1.239 119 N HN 0.412 nan 8.380 nan 0.000 0.495 120 V N 1.231 121.180 119.914 0.058 0.000 2.521 120 V HA 0.200 4.319 4.120 -0.000 0.000 0.286 120 V C 0.300 176.357 176.094 -0.062 0.000 1.034 120 V CA -0.374 61.944 62.300 0.031 0.000 1.045 120 V CB 1.121 32.979 31.823 0.058 0.000 0.974 120 V HN 0.142 nan 8.190 nan 0.000 0.480 121 V N 8.686 128.486 119.914 -0.190 0.000 2.347 121 V HA 0.355 4.475 4.120 -0.000 0.000 0.280 121 V C -1.802 174.070 176.094 -0.369 0.000 1.021 121 V CA -1.463 60.609 62.300 -0.379 0.000 0.847 121 V CB 1.648 32.996 31.823 -0.791 0.000 0.990 121 V HN 0.769 nan 8.190 nan 0.000 0.444 122 P HA 0.358 nan 4.420 nan 0.000 0.278 122 P C -1.047 176.005 177.300 -0.415 0.000 1.258 122 P CA -0.349 62.632 63.100 -0.198 0.000 0.811 122 P CB 1.159 32.809 31.700 -0.083 0.000 1.063 123 H N 1.195 120.351 119.070 0.142 0.000 3.162 123 H HA 0.148 4.704 4.556 -0.000 0.000 0.309 123 H C -1.012 174.456 175.328 0.233 0.000 1.156 123 H CA -0.410 55.762 56.048 0.206 0.000 1.586 123 H CB 0.274 30.192 29.762 0.261 0.000 1.740 123 H HN 0.321 nan 8.280 nan 0.000 0.525 124 F N 4.592 124.612 119.950 0.116 0.000 2.662 124 F HA 0.217 4.744 4.527 -0.000 0.000 0.365 124 F C -0.477 175.336 175.800 0.021 0.000 1.222 124 F CA -0.342 57.684 58.000 0.043 0.000 1.315 124 F CB -0.516 38.482 39.000 -0.003 0.000 1.711 124 F HN 0.344 nan 8.300 nan 0.000 0.651 125 N N 2.236 120.903 118.700 -0.055 0.000 3.102 125 N HA 0.378 5.118 4.740 -0.000 0.000 0.299 125 N C -1.403 174.003 175.510 -0.173 0.000 1.482 125 N CA -0.851 52.060 53.050 -0.232 0.000 0.785 125 N CB 1.963 40.301 38.487 -0.247 0.000 1.680 125 N HN 0.251 nan 8.380 nan 0.000 0.594 126 K N 0.399 120.653 120.400 -0.244 0.000 2.376 126 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 126 K C 1.356 177.848 176.600 -0.180 0.000 0.939 126 K CA -0.595 55.573 56.287 -0.198 0.000 0.809 126 K CB 1.592 33.938 32.500 -0.257 0.000 1.121 126 K HN 0.643 nan 8.250 nan 0.000 0.425 127 I N -0.817 119.720 120.570 -0.055 0.000 2.285 127 I HA -0.444 3.726 4.170 -0.000 0.000 0.254 127 I C 1.002 176.996 176.117 -0.206 0.000 1.093 127 I CA 1.464 62.818 61.300 0.089 0.000 1.368 127 I CB -0.556 37.494 38.000 0.084 0.000 1.054 127 I HN 0.602 nan 8.210 nan 0.000 0.435 128 Q N 1.014 120.406 119.800 -0.680 0.000 2.482 128 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 128 Q C 1.469 177.299 176.000 -0.282 0.000 0.961 128 Q CA 0.976 56.297 55.803 -0.804 0.000 0.945 128 Q CB -0.297 27.911 28.738 -0.883 0.000 1.012 128 Q HN 0.599 nan 8.270 nan 0.000 0.515 129 D N -0.472 119.720 120.400 -0.347 0.000 2.194 129 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 129 D C 0.045 176.072 176.300 -0.456 0.000 0.964 129 D CA 0.631 54.350 54.000 -0.469 0.000 0.846 129 D CB 0.156 40.507 40.800 -0.749 0.000 0.962 129 D HN 0.170 nan 8.370 nan 0.000 0.490 130 F N 0.878 120.764 119.950 -0.108 0.000 2.348 130 F HA 0.252 4.779 4.527 -0.000 0.000 0.308 130 F C 1.115 177.064 175.800 0.249 0.000 1.175 130 F CA -0.927 57.012 58.000 -0.102 0.000 1.080 130 F CB 0.539 39.239 39.000 -0.501 0.000 1.341 130 F HN -0.153 nan 8.300 nan 0.000 0.518 131 N N -1.879 117.126 118.700 0.509 0.000 2.972 131 N HA 0.142 4.882 4.740 -0.000 0.000 0.262 131 N C -0.114 175.693 175.510 0.495 0.000 1.478 131 N CA -0.514 52.827 53.050 0.485 0.000 0.841 131 N CB 0.131 38.788 38.487 0.283 0.000 1.512 131 N HN 0.507 nan 8.380 nan 0.000 0.548 132 D N -0.559 120.052 120.400 0.353 0.000 2.200 132 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 132 D C 0.930 177.365 176.300 0.225 0.000 1.008 132 D CA 2.465 56.627 54.000 0.271 0.000 0.872 132 D CB -1.169 39.716 40.800 0.143 0.000 0.923 132 D HN 0.603 nan 8.370 nan 0.000 0.447 133 T N 0.046 114.714 114.554 0.190 0.000 2.665 133 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 133 T C 1.520 176.291 174.700 0.120 0.000 1.035 133 T CA 1.510 63.687 62.100 0.129 0.000 1.151 133 T CB -0.668 68.273 68.868 0.121 0.000 0.862 133 T HN 0.251 nan 8.240 nan 0.000 0.438 134 F N 1.000 120.954 119.950 0.007 0.000 2.051 134 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 134 F C 2.048 177.771 175.800 -0.127 0.000 1.122 134 F CA 1.029 58.943 58.000 -0.143 0.000 1.201 134 F CB -0.825 38.012 39.000 -0.272 0.000 0.978 134 F HN 0.183 nan 8.300 nan 0.000 0.472 135 Y N 0.094 120.437 120.300 0.073 0.000 2.315 135 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 135 Y C 2.682 178.600 175.900 0.031 0.000 1.154 135 Y CA 1.521 59.648 58.100 0.045 0.000 1.229 135 Y CB -0.530 38.014 38.460 0.141 0.000 0.980 135 Y HN 0.051 nan 8.280 nan 0.000 0.540 136 R N 0.584 121.129 120.500 0.075 0.000 2.189 136 R HA -0.186 4.154 4.340 -0.000 0.000 0.223 136 R C 1.836 178.036 176.300 -0.167 0.000 1.092 136 R CA 1.122 57.218 56.100 -0.006 0.000 0.989 136 R CB -0.090 30.208 30.300 -0.004 0.000 0.876 136 R HN 0.493 nan 8.270 nan 0.000 0.457 137 Q N -0.632 118.905 119.800 -0.438 0.000 2.181 137 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 137 Q C -0.164 175.308 176.000 -0.881 0.000 0.980 137 Q CA 0.982 56.334 55.803 -0.753 0.000 0.862 137 Q CB -0.038 27.969 28.738 -1.218 0.000 0.905 137 Q HN 0.168 nan 8.270 nan 0.000 0.429 138 F N -0.919 118.793 119.950 -0.396 0.000 2.371 138 F HA 0.133 4.660 4.527 -0.000 0.000 0.329 138 F C 1.332 176.989 175.800 -0.237 0.000 1.107 138 F CA -0.591 57.164 58.000 -0.408 0.000 1.137 138 F CB 0.539 39.348 39.000 -0.318 0.000 1.214 138 F HN -0.021 nan 8.300 nan 0.000 0.536 139 H N 1.455 120.586 119.070 0.102 0.000 2.595 139 H HA 0.431 4.986 4.556 -0.000 0.000 0.265 139 H C -0.012 175.347 175.328 0.052 0.000 0.953 139 H CA 0.574 56.651 56.048 0.048 0.000 1.197 139 H CB 0.427 30.207 29.762 0.030 0.000 1.438 139 H HN 0.325 nan 8.280 nan 0.000 0.531 140 I N 0.612 121.273 120.570 0.152 0.000 2.785 140 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 140 I C -1.137 174.957 176.117 -0.039 0.000 1.446 140 I CA -0.535 60.795 61.300 0.049 0.000 1.028 140 I CB 3.125 41.143 38.000 0.031 0.000 1.349 140 I HN -0.215 nan 8.210 nan 0.000 0.438 141 I N 5.374 125.899 120.570 -0.075 0.000 2.436 141 I HA 0.499 4.668 4.170 -0.000 0.000 0.289 141 I C -0.734 175.318 176.117 -0.109 0.000 1.010 141 I CA -0.988 60.227 61.300 -0.141 0.000 1.098 141 I CB 2.172 40.093 38.000 -0.131 0.000 1.266 141 I HN 0.148 nan 8.210 nan 0.000 0.434 142 V N 4.871 124.713 119.914 -0.120 0.000 2.459 142 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 142 V C -0.286 175.766 176.094 -0.070 0.000 1.029 142 V CA -0.572 61.671 62.300 -0.096 0.000 0.874 142 V CB 1.666 33.423 31.823 -0.110 0.000 0.985 142 V HN 0.782 nan 8.190 nan 0.000 0.438 143 C N 3.214 122.482 119.300 -0.054 0.000 2.382 143 C HA 0.795 5.254 4.460 -0.000 0.000 0.327 143 C C 1.044 176.018 174.990 -0.027 0.000 1.250 143 C CA -0.325 58.675 59.018 -0.029 0.000 1.707 143 C CB 0.878 28.610 27.740 -0.014 0.000 2.272 143 C HN 1.121 nan 8.230 nan 0.000 0.506 144 G N 2.959 111.750 108.800 -0.015 0.000 4.716 144 G HA2 0.395 4.355 3.960 -0.000 0.000 0.282 144 G HA3 0.395 4.355 3.960 -0.000 0.000 0.282 144 G C -0.075 174.825 174.900 -0.001 0.000 1.173 144 G CA -0.109 44.983 45.100 -0.013 0.000 0.913 144 G HN 0.657 nan 8.290 nan 0.000 0.566 145 L N 0.507 121.734 121.223 0.006 0.000 2.474 145 L HA 0.276 4.616 4.340 -0.000 0.000 0.259 145 L C 0.931 177.803 176.870 0.003 0.000 1.232 145 L CA -0.215 54.631 54.840 0.010 0.000 0.821 145 L CB 0.876 42.946 42.059 0.019 0.000 1.108 145 L HN 0.355 nan 8.230 nan 0.000 0.495 146 D N -1.318 119.078 120.400 -0.006 0.000 2.620 146 D HA 0.100 4.740 4.640 -0.000 0.000 0.260 146 D C -0.344 175.934 176.300 -0.037 0.000 1.367 146 D CA -0.083 53.907 54.000 -0.016 0.000 0.805 146 D CB 0.453 41.245 40.800 -0.015 0.000 1.096 146 D HN 0.420 nan 8.370 nan 0.000 0.488 147 S N -1.302 114.371 115.700 -0.044 0.000 2.570 147 S HA 0.477 4.946 4.470 -0.000 0.000 0.270 147 S C 0.720 175.263 174.600 -0.096 0.000 1.149 147 S CA -0.835 57.318 58.200 -0.078 0.000 0.837 147 S CB 0.908 64.069 63.200 -0.065 0.000 1.124 147 S HN -0.073 nan 8.310 nan 0.000 0.465 148 I N 1.182 121.646 120.570 -0.175 0.000 2.233 148 I HA -0.095 4.074 4.170 -0.000 0.000 0.243 148 I C 2.110 178.195 176.117 -0.053 0.000 1.093 148 I CA 1.011 62.183 61.300 -0.213 0.000 1.380 148 I CB -0.437 37.322 38.000 -0.402 0.000 1.067 148 I HN 0.666 nan 8.210 nan 0.000 0.413 149 I N 1.269 121.816 120.570 -0.039 0.000 2.185 149 I HA -0.357 3.812 4.170 -0.000 0.000 0.246 149 I C 2.845 179.012 176.117 0.083 0.000 1.088 149 I CA 1.609 62.924 61.300 0.025 0.000 1.347 149 I CB -0.833 37.170 38.000 0.005 0.000 1.041 149 I HN 0.227 nan 8.210 nan 0.000 0.415 150 A N 1.267 124.114 122.820 0.046 0.000 1.858 150 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 150 A C 2.452 180.118 177.584 0.138 0.000 1.190 150 A CA 1.505 53.588 52.037 0.078 0.000 0.617 150 A CB -0.632 18.379 19.000 0.019 0.000 0.827 150 A HN 0.328 nan 8.150 nan 0.000 0.443 151 R N -0.599 119.956 120.500 0.093 0.000 2.105 151 R HA -0.145 4.194 4.340 -0.000 0.000 0.239 151 R C 2.434 178.800 176.300 0.111 0.000 1.135 151 R CA 1.696 57.857 56.100 0.101 0.000 0.967 151 R CB -0.325 30.044 30.300 0.115 0.000 0.861 151 R HN 0.521 nan 8.270 nan 0.000 0.442 152 R N -0.724 119.849 120.500 0.121 0.000 2.073 152 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 152 R C 1.980 178.337 176.300 0.095 0.000 1.120 152 R CA 1.456 57.615 56.100 0.099 0.000 0.967 152 R CB -0.367 29.991 30.300 0.096 0.000 0.862 152 R HN 0.315 nan 8.270 nan 0.000 0.436 153 W N 1.458 122.747 121.300 -0.018 0.000 2.333 153 W HA -0.214 4.446 4.660 -0.000 0.000 0.316 153 W C 1.952 178.433 176.519 -0.063 0.000 1.215 153 W CA 1.304 58.631 57.345 -0.030 0.000 1.278 153 W CB -0.283 29.164 29.460 -0.022 0.000 1.154 153 W HN 0.011 nan 8.180 nan 0.000 0.486 154 I N 1.499 122.266 120.570 0.328 0.000 2.361 154 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 154 I C 2.038 178.080 176.117 -0.124 0.000 1.133 154 I CA 2.303 63.663 61.300 0.100 0.000 1.413 154 I CB -1.028 37.039 38.000 0.113 0.000 1.073 154 I HN 0.149 nan 8.210 nan 0.000 0.424 155 N N 0.548 119.206 118.700 -0.070 0.000 2.058 155 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 155 N C 2.085 177.501 175.510 -0.157 0.000 1.037 155 N CA 1.967 54.966 53.050 -0.085 0.000 0.848 155 N CB -0.820 37.650 38.487 -0.028 0.000 1.021 155 N HN 0.397 nan 8.380 nan 0.000 0.422 156 G N 0.216 108.883 108.800 -0.222 0.000 2.442 156 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 156 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 156 G C 1.475 176.177 174.900 -0.330 0.000 1.141 156 G CA 1.253 46.189 45.100 -0.274 0.000 0.763 156 G HN 0.365 nan 8.290 nan 0.000 0.554 157 M N 0.675 119.982 119.600 -0.489 0.000 2.084 157 M HA 0.034 4.514 4.480 -0.000 0.000 0.259 157 M C 2.384 178.534 176.300 -0.250 0.000 1.072 157 M CA 1.453 56.478 55.300 -0.457 0.000 1.107 157 M CB -0.710 31.502 32.600 -0.647 0.000 1.299 157 M HN 0.136 nan 8.290 nan 0.000 0.413 158 L N -0.652 120.436 121.223 -0.225 0.000 2.261 158 L HA -0.209 4.130 4.340 -0.000 0.000 0.216 158 L C 2.358 179.179 176.870 -0.082 0.000 1.114 158 L CA 1.113 55.877 54.840 -0.125 0.000 0.777 158 L CB -0.874 41.120 42.059 -0.109 0.000 0.910 158 L HN 0.441 nan 8.230 nan 0.000 0.440 159 I N -0.622 119.892 120.570 -0.093 0.000 2.852 159 I HA -0.156 4.014 4.170 -0.000 0.000 0.264 159 I C 2.395 178.494 176.117 -0.031 0.000 1.179 159 I CA 0.847 62.118 61.300 -0.048 0.000 1.480 159 I CB 0.115 38.085 38.000 -0.050 0.000 1.111 159 I HN 0.247 nan 8.210 nan 0.000 0.441 160 S N 0.370 116.031 115.700 -0.066 0.000 2.607 160 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 160 S C 1.521 176.113 174.600 -0.014 0.000 0.969 160 S CA 0.243 58.418 58.200 -0.041 0.000 0.927 160 S CB -0.309 62.845 63.200 -0.076 0.000 0.772 160 S HN 0.407 nan 8.310 nan 0.000 0.533 161 L N 0.371 121.583 121.223 -0.018 0.000 2.554 161 L HA 0.382 4.721 4.340 -0.000 0.000 0.225 161 L C 0.322 177.181 176.870 -0.019 0.000 1.104 161 L CA -0.089 54.748 54.840 -0.006 0.000 0.866 161 L CB -0.165 41.895 42.059 0.000 0.000 1.047 161 L HN 0.274 nan 8.230 nan 0.000 0.468 162 L N 1.471 122.680 121.223 -0.025 0.000 2.499 162 L HA -0.005 4.334 4.340 -0.000 0.000 0.273 162 L C 0.204 177.028 176.870 -0.077 0.000 1.195 162 L CA 0.112 54.899 54.840 -0.088 0.000 0.882 162 L CB -0.075 41.943 42.059 -0.070 0.000 1.133 162 L HN 0.105 nan 8.230 nan 0.000 0.483 163 N N 2.832 121.437 118.700 -0.157 0.000 2.469 163 N HA 0.219 4.959 4.740 -0.000 0.000 0.253 163 N C -1.410 173.996 175.510 -0.172 0.000 0.970 163 N CA -0.303 52.694 53.050 -0.088 0.000 0.940 163 N CB 0.489 38.942 38.487 -0.058 0.000 1.128 163 N HN 0.245 nan 8.380 nan 0.000 0.503 164 Y N 1.588 121.883 120.300 -0.008 0.000 2.434 164 Y HA 0.232 4.781 4.550 -0.000 0.000 0.341 164 Y C 0.150 176.047 175.900 -0.005 0.000 0.965 164 Y CA -0.588 57.508 58.100 -0.007 0.000 1.205 164 Y CB 0.886 39.340 38.460 -0.010 0.000 1.121 164 Y HN 0.387 nan 8.280 nan 0.000 0.507 165 E N 4.300 124.566 120.200 0.109 0.000 1.941 165 E HA 0.051 4.401 4.350 -0.000 0.000 0.275 165 E C -0.879 175.770 176.600 0.081 0.000 1.113 165 E CA -0.295 56.148 56.400 0.071 0.000 0.878 165 E CB 0.175 29.893 29.700 0.031 0.000 1.070 165 E HN 0.575 nan 8.360 nan 0.000 0.399 166 D N 3.081 123.526 120.400 0.075 0.000 2.812 166 D HA -0.220 4.420 4.640 -0.000 0.000 0.237 166 D C 1.036 177.376 176.300 0.067 0.000 1.162 166 D CA 1.334 55.367 54.000 0.055 0.000 0.740 166 D CB -1.015 39.807 40.800 0.036 0.000 1.000 166 D HN 0.967 nan 8.370 nan 0.000 0.416 167 G N -1.785 107.067 108.800 0.086 0.000 2.550 167 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.233 167 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.233 167 G C 0.533 175.552 174.900 0.198 0.000 1.170 167 G CA 0.316 45.467 45.100 0.084 0.000 0.693 167 G HN 0.665 nan 8.290 nan 0.000 0.512 168 V N 2.375 122.387 119.914 0.164 0.000 2.686 168 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 168 V C 0.661 176.830 176.094 0.124 0.000 1.055 168 V CA -0.203 62.180 62.300 0.138 0.000 1.050 168 V CB 1.563 33.422 31.823 0.061 0.000 0.984 168 V HN 0.576 nan 8.190 nan 0.000 0.482 169 L N 3.874 125.098 121.223 0.002 0.000 2.325 169 L HA 0.543 4.883 4.340 -0.000 0.000 0.279 169 L C -0.255 176.493 176.870 -0.204 0.000 1.054 169 L CA -0.064 54.570 54.840 -0.343 0.000 0.804 169 L CB 1.409 43.186 42.059 -0.471 0.000 1.200 169 L HN 0.765 nan 8.230 nan 0.000 0.436 170 D N 5.946 126.205 120.400 -0.235 0.000 2.317 170 D HA 0.328 4.967 4.640 -0.000 0.000 0.234 170 D C -1.756 174.468 176.300 -0.126 0.000 1.112 170 D CA -2.142 51.778 54.000 -0.134 0.000 0.840 170 D CB 1.561 42.298 40.800 -0.106 0.000 1.078 170 D HN 0.387 nan 8.370 nan 0.000 0.486 171 P HA -0.226 nan 4.420 nan 0.000 0.216 171 P C 1.243 178.511 177.300 -0.054 0.000 1.150 171 P CA 1.139 64.202 63.100 -0.062 0.000 0.843 171 P CB 0.046 31.724 31.700 -0.036 0.000 0.787 172 S N 0.441 116.112 115.700 -0.048 0.000 2.419 172 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 172 S C 2.146 176.726 174.600 -0.035 0.000 1.016 172 S CA 1.674 59.853 58.200 -0.035 0.000 0.974 172 S CB -1.517 61.665 63.200 -0.031 0.000 0.786 172 S HN 0.372 nan 8.310 nan 0.000 0.492 173 S N 1.208 116.874 115.700 -0.058 0.000 2.461 173 S HA 0.229 4.698 4.470 -0.000 0.000 0.228 173 S C 0.744 175.315 174.600 -0.049 0.000 1.005 173 S CA -0.300 57.866 58.200 -0.056 0.000 0.942 173 S CB -0.884 62.263 63.200 -0.088 0.000 0.776 173 S HN 0.592 nan 8.310 nan 0.000 0.514 174 I N 2.485 123.021 120.570 -0.056 0.000 2.588 174 I HA 0.210 4.379 4.170 -0.000 0.000 0.283 174 I C -0.690 175.419 176.117 -0.013 0.000 1.119 174 I CA -0.467 60.807 61.300 -0.042 0.000 1.419 174 I CB 0.951 38.924 38.000 -0.045 0.000 1.394 174 I HN 0.002 nan 8.210 nan 0.000 0.562 175 V N 7.214 127.124 119.914 -0.007 0.000 2.483 175 V HA 0.319 4.439 4.120 -0.000 0.000 0.297 175 V C -2.304 173.788 176.094 -0.003 0.000 1.027 175 V CA -1.860 60.449 62.300 0.015 0.000 0.855 175 V CB 1.491 33.333 31.823 0.031 0.000 0.995 175 V HN 0.580 nan 8.190 nan 0.000 0.424 176 P HA 0.250 nan 4.420 nan 0.000 0.269 176 P C -0.933 176.349 177.300 -0.029 0.000 1.209 176 P CA -0.249 62.840 63.100 -0.018 0.000 0.776 176 P CB 0.645 32.335 31.700 -0.016 0.000 0.876 177 L N 4.548 125.746 121.223 -0.040 0.000 2.377 177 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 177 L C -1.408 175.427 176.870 -0.059 0.000 0.991 177 L CA -0.459 54.350 54.840 -0.051 0.000 0.851 177 L CB 0.514 42.544 42.059 -0.049 0.000 1.218 177 L HN 0.110 nan 8.230 nan 0.000 0.420 178 I N 4.202 124.732 120.570 -0.068 0.000 2.336 178 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 178 I C -0.391 175.679 176.117 -0.079 0.000 0.991 178 I CA -0.089 61.164 61.300 -0.080 0.000 1.227 178 I CB 1.536 39.486 38.000 -0.083 0.000 1.366 178 I HN 0.609 nan 8.210 nan 0.000 0.466 179 D N 4.201 124.548 120.400 -0.089 0.000 2.787 179 D HA 0.706 5.345 4.640 -0.000 0.000 0.246 179 D C -0.398 175.843 176.300 -0.098 0.000 1.150 179 D CA -0.434 53.520 54.000 -0.076 0.000 0.864 179 D CB 1.508 42.279 40.800 -0.047 0.000 1.481 179 D HN 0.659 nan 8.370 nan 0.000 0.509 180 G N 1.215 109.971 108.800 -0.074 0.000 2.454 180 G HA2 0.698 4.657 3.960 -0.000 0.000 0.329 180 G HA3 0.698 4.657 3.960 -0.000 0.000 0.329 180 G C -0.450 174.431 174.900 -0.032 0.000 1.177 180 G CA -0.724 44.332 45.100 -0.074 0.000 0.951 180 G HN 0.588 nan 8.290 nan 0.000 0.485 181 G N -1.501 107.289 108.800 -0.016 0.000 2.660 181 G HA2 0.639 4.599 3.960 -0.000 0.000 0.294 181 G HA3 0.639 4.599 3.960 -0.000 0.000 0.294 181 G C -1.370 173.554 174.900 0.041 0.000 1.369 181 G CA -0.448 44.670 45.100 0.030 0.000 0.912 181 G HN 0.760 nan 8.290 nan 0.000 0.479 182 T N 0.198 114.782 114.554 0.050 0.000 3.193 182 T HA 0.517 4.866 4.350 -0.000 0.000 0.332 182 T C -1.653 173.076 174.700 0.049 0.000 1.208 182 T CA -0.468 61.669 62.100 0.061 0.000 1.080 182 T CB 1.446 70.340 68.868 0.044 0.000 1.180 182 T HN 0.514 nan 8.240 nan 0.000 0.469 183 E N 2.407 122.642 120.200 0.058 0.000 2.274 183 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 183 E C 0.637 177.228 176.600 -0.015 0.000 0.891 183 E CA -0.550 55.861 56.400 0.018 0.000 0.784 183 E CB 1.788 31.506 29.700 0.030 0.000 1.225 183 E HN 0.998 nan 8.360 nan 0.000 0.412 184 G N 2.712 111.448 108.800 -0.106 0.000 2.629 184 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 184 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 184 G C 0.192 174.926 174.900 -0.277 0.000 1.217 184 G CA 0.502 45.427 45.100 -0.291 0.000 0.994 184 G HN 0.578 nan 8.290 nan 0.000 0.549 185 F N 2.509 122.506 119.950 0.078 0.000 2.730 185 F HA 0.443 4.970 4.527 -0.000 0.000 0.295 185 F C 1.126 176.998 175.800 0.121 0.000 1.143 185 F CA 0.000 58.062 58.000 0.103 0.000 1.367 185 F CB 0.400 39.436 39.000 0.060 0.000 0.970 185 F HN 0.031 nan 8.300 nan 0.000 0.514 186 K N -0.035 120.517 120.400 0.253 0.000 2.385 186 K HA 0.835 5.154 4.320 -0.000 0.000 0.248 186 K C -0.248 176.502 176.600 0.249 0.000 0.955 186 K CA -0.954 55.475 56.287 0.237 0.000 0.816 186 K CB 2.535 35.130 32.500 0.160 0.000 1.250 186 K HN 0.142 nan 8.250 nan 0.000 0.434 187 G N 0.692 109.659 108.800 0.279 0.000 2.523 187 G HA2 0.322 4.282 3.960 -0.000 0.000 0.291 187 G HA3 0.322 4.282 3.960 -0.000 0.000 0.291 187 G C -2.047 172.950 174.900 0.162 0.000 1.450 187 G CA -0.887 44.329 45.100 0.193 0.000 0.790 187 G HN 0.770 nan 8.290 nan 0.000 0.496 188 N N -0.963 117.767 118.700 0.050 0.000 2.396 188 N HA 0.706 5.446 4.740 -0.000 0.000 0.275 188 N C -0.742 174.670 175.510 -0.163 0.000 1.218 188 N CA -0.746 52.270 53.050 -0.057 0.000 0.812 188 N CB 2.611 41.030 38.487 -0.113 0.000 1.592 188 N HN 0.956 nan 8.380 nan 0.000 0.480 189 A N 0.886 123.561 122.820 -0.243 0.000 2.380 189 A HA 0.818 5.138 4.320 -0.000 0.000 0.315 189 A C -0.615 176.752 177.584 -0.361 0.000 1.101 189 A CA -0.729 51.164 52.037 -0.241 0.000 0.771 189 A CB 1.773 20.665 19.000 -0.181 0.000 1.287 189 A HN 0.842 nan 8.150 nan 0.000 0.436 190 R N 0.586 120.911 120.500 -0.291 0.000 2.680 190 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 190 R C -2.335 173.860 176.300 -0.176 0.000 1.026 190 R CA -0.444 55.477 56.100 -0.300 0.000 0.889 190 R CB 2.145 32.228 30.300 -0.362 0.000 1.241 190 R HN 0.547 nan 8.270 nan 0.000 0.463 191 V N 5.155 124.984 119.914 -0.142 0.000 2.407 191 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 191 V C -0.269 175.784 176.094 -0.069 0.000 1.018 191 V CA -0.579 61.664 62.300 -0.095 0.000 0.842 191 V CB 1.550 33.324 31.823 -0.082 0.000 0.996 191 V HN 0.580 nan 8.190 nan 0.000 0.426 192 I N 6.000 126.537 120.570 -0.056 0.000 2.382 192 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 192 I C -0.567 175.531 176.117 -0.031 0.000 1.002 192 I CA -0.411 60.867 61.300 -0.037 0.000 1.135 192 I CB 1.679 39.660 38.000 -0.032 0.000 1.288 192 I HN 0.377 nan 8.210 nan 0.000 0.448 193 L N 8.572 129.782 121.223 -0.023 0.000 2.287 193 L HA 0.386 4.725 4.340 -0.000 0.000 0.280 193 L C -2.271 174.591 176.870 -0.014 0.000 1.055 193 L CA -1.830 52.998 54.840 -0.020 0.000 0.863 193 L CB 0.496 42.546 42.059 -0.015 0.000 1.245 193 L HN 0.222 nan 8.230 nan 0.000 0.432 194 P HA -0.065 nan 4.420 nan 0.000 0.263 194 P C 0.975 178.276 177.300 0.000 0.000 1.168 194 P CA 0.846 63.938 63.100 -0.012 0.000 0.759 194 P CB 0.618 32.303 31.700 -0.025 0.000 0.782 195 G N 1.992 110.811 108.800 0.032 0.000 2.168 195 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 195 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 195 G C 0.582 175.516 174.900 0.057 0.000 0.977 195 G CA 0.701 45.845 45.100 0.074 0.000 0.659 195 G HN 0.515 nan 8.290 nan 0.000 0.533 196 M N -1.898 117.720 119.600 0.029 0.000 2.102 196 M HA 0.150 4.629 4.480 -0.000 0.000 0.199 196 M C 0.930 177.243 176.300 0.021 0.000 1.558 196 M CA 0.709 56.024 55.300 0.025 0.000 0.982 196 M CB 0.746 33.354 32.600 0.012 0.000 1.521 196 M HN 0.086 nan 8.290 nan 0.000 0.571 197 T N 1.272 115.833 114.554 0.011 0.000 2.927 197 T HA 0.602 4.952 4.350 -0.000 0.000 0.281 197 T C -0.314 174.393 174.700 0.011 0.000 0.998 197 T CA -0.462 61.643 62.100 0.008 0.000 1.019 197 T CB 1.538 70.403 68.868 -0.005 0.000 1.061 197 T HN 0.301 nan 8.240 nan 0.000 0.518 198 A N 0.968 123.797 122.820 0.014 0.000 2.511 198 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 198 A C 0.942 178.536 177.584 0.016 0.000 1.069 198 A CA -0.577 51.472 52.037 0.020 0.000 0.763 198 A CB -0.876 18.142 19.000 0.029 0.000 1.001 198 A HN 1.063 nan 8.150 nan 0.000 0.498 199 C N 1.617 120.926 119.300 0.015 0.000 2.484 199 C HA 0.715 5.175 4.460 -0.000 0.000 0.409 199 C C 1.705 176.710 174.990 0.025 0.000 1.434 199 C CA -0.567 58.458 59.018 0.012 0.000 1.913 199 C CB -0.373 27.368 27.740 0.002 0.000 2.028 199 C HN 0.792 nan 8.230 nan 0.000 0.516 200 I N 1.223 121.811 120.570 0.030 0.000 2.151 200 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 200 I C 2.595 178.751 176.117 0.065 0.000 1.080 200 I CA 1.843 63.179 61.300 0.061 0.000 1.339 200 I CB -0.524 37.527 38.000 0.086 0.000 1.039 200 I HN 0.693 nan 8.210 nan 0.000 0.409 201 E N -0.413 119.816 120.200 0.047 0.000 2.106 201 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 201 E C 2.408 179.027 176.600 0.032 0.000 0.984 201 E CA 1.165 57.591 56.400 0.044 0.000 0.806 201 E CB -0.749 28.963 29.700 0.021 0.000 0.750 201 E HN 0.508 nan 8.360 nan 0.000 0.458 202 C N 0.764 120.077 119.300 0.023 0.000 2.409 202 C HA -0.103 4.357 4.460 -0.000 0.000 0.284 202 C C 2.356 177.354 174.990 0.014 0.000 1.354 202 C CA 1.798 60.827 59.018 0.018 0.000 1.787 202 C CB -0.993 26.759 27.740 0.019 0.000 1.900 202 C HN 0.524 nan 8.230 nan 0.000 0.520 203 T N -3.411 111.149 114.554 0.010 0.000 3.145 203 T HA 0.148 4.498 4.350 -0.000 0.000 0.281 203 T C 1.084 175.752 174.700 -0.053 0.000 1.003 203 T CA -0.146 61.938 62.100 -0.025 0.000 0.901 203 T CB -0.317 68.532 68.868 -0.031 0.000 1.112 203 T HN 0.166 nan 8.240 nan 0.000 0.535 204 L N 2.058 123.293 121.223 0.021 0.000 2.369 204 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 204 L C 1.830 178.761 176.870 0.101 0.000 1.119 204 L CA 1.780 56.684 54.840 0.107 0.000 0.780 204 L CB -0.490 41.641 42.059 0.121 0.000 0.906 204 L HN 0.423 nan 8.230 nan 0.000 0.442 205 E N -1.458 118.759 120.200 0.028 0.000 2.479 205 E HA 0.029 4.378 4.350 -0.000 0.000 0.193 205 E C 1.621 178.223 176.600 0.004 0.000 1.049 205 E CA -0.058 56.363 56.400 0.034 0.000 0.870 205 E CB 0.056 29.771 29.700 0.024 0.000 0.944 205 E HN 0.493 nan 8.360 nan 0.000 0.492 206 L N 0.655 121.832 121.223 -0.077 0.000 2.612 206 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 206 L C 0.247 177.082 176.870 -0.058 0.000 1.140 206 L CA -0.014 54.775 54.840 -0.086 0.000 0.896 206 L CB -0.065 41.908 42.059 -0.144 0.000 1.065 206 L HN 0.135 nan 8.230 nan 0.000 0.447 207 Y N 0.567 120.906 120.300 0.065 0.000 2.301 207 Y HA 0.207 4.757 4.550 -0.000 0.000 0.328 207 Y C -1.438 174.488 175.900 0.043 0.000 1.242 207 Y CA -2.276 55.861 58.100 0.062 0.000 1.323 207 Y CB 0.378 38.868 38.460 0.050 0.000 1.266 207 Y HN -0.032 nan 8.280 nan 0.000 0.527 208 P HA 0.035 nan 4.420 nan 0.000 0.270 208 P C -2.492 174.861 177.300 0.088 0.000 1.223 208 P CA -0.893 62.284 63.100 0.128 0.000 0.785 208 P CB -0.166 31.596 31.700 0.102 0.000 0.923 209 P HA 0.040 nan 4.420 nan 0.000 0.271 209 P C -0.586 176.714 177.300 -0.001 0.000 1.216 209 P CA -0.108 63.008 63.100 0.027 0.000 0.776 209 P CB 0.593 32.304 31.700 0.019 0.000 0.881 210 Q N 1.819 121.612 119.800 -0.012 0.000 2.409 210 Q HA 0.126 4.466 4.340 -0.000 0.000 0.240 210 Q C -0.177 175.780 176.000 -0.071 0.000 1.226 210 Q CA -0.048 55.730 55.803 -0.042 0.000 0.895 210 Q CB -0.120 28.596 28.738 -0.037 0.000 1.491 210 Q HN 0.262 nan 8.270 nan 0.000 0.509 211 V N 4.059 123.913 119.914 -0.099 0.000 2.434 211 V HA -0.063 4.057 4.120 -0.000 0.000 0.281 211 V C 0.219 176.153 176.094 -0.267 0.000 1.005 211 V CA 0.248 62.451 62.300 -0.161 0.000 1.089 211 V CB -0.269 31.450 31.823 -0.174 0.000 0.978 211 V HN 0.581 nan 8.190 nan 0.000 0.474 212 N N 4.080 122.632 118.700 -0.245 0.000 2.430 212 N HA 0.485 5.225 4.740 -0.000 0.000 0.290 212 N C -0.813 174.597 175.510 -0.167 0.000 1.063 212 N CA -0.498 52.396 53.050 -0.259 0.000 0.883 212 N CB 1.359 39.778 38.487 -0.114 0.000 1.465 212 N HN 0.466 nan 8.380 nan 0.000 0.493 213 F N 2.747 122.702 119.950 0.009 0.000 2.543 213 F HA 0.212 4.739 4.527 -0.000 0.000 0.375 213 F C -1.160 174.613 175.800 -0.045 0.000 1.075 213 F CA -1.357 56.629 58.000 -0.024 0.000 1.225 213 F CB 0.268 39.250 39.000 -0.030 0.000 1.099 213 F HN 0.208 nan 8.300 nan 0.000 0.561 214 P HA -0.016 nan 4.420 nan 0.000 0.276 214 P C 0.536 177.852 177.300 0.027 0.000 1.235 214 P CA -0.357 62.775 63.100 0.052 0.000 0.772 214 P CB 1.163 32.881 31.700 0.029 0.000 0.871 215 M N 4.980 124.601 119.600 0.035 0.000 2.103 215 M HA -0.256 4.223 4.480 -0.000 0.000 0.255 215 M C 1.936 178.243 176.300 0.011 0.000 1.074 215 M CA 2.491 57.810 55.300 0.031 0.000 1.090 215 M CB -1.598 31.023 32.600 0.035 0.000 1.325 215 M HN 0.499 nan 8.290 nan 0.000 0.403 216 A N -0.959 121.863 122.820 0.004 0.000 1.869 216 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 216 A C 2.348 179.908 177.584 -0.039 0.000 1.203 216 A CA 3.401 55.435 52.037 -0.005 0.000 0.638 216 A CB -1.884 17.116 19.000 -0.001 0.000 0.831 216 A HN 0.742 nan 8.150 nan 0.000 0.450 217 T N -2.576 111.931 114.554 -0.078 0.000 2.915 217 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 217 T C 1.676 176.229 174.700 -0.245 0.000 1.071 217 T CA 1.580 63.585 62.100 -0.159 0.000 1.132 217 T CB -0.336 68.404 68.868 -0.213 0.000 0.878 217 T HN 0.135 nan 8.240 nan 0.000 0.479 218 I N 1.705 122.159 120.570 -0.193 0.000 2.333 218 I HA 0.259 4.429 4.170 -0.000 0.000 0.246 218 I C 2.804 178.899 176.117 -0.036 0.000 1.106 218 I CA 0.768 61.973 61.300 -0.158 0.000 1.411 218 I CB -0.766 37.204 38.000 -0.051 0.000 1.082 218 I HN 0.379 nan 8.210 nan 0.000 0.420 219 A N -1.418 121.419 122.820 0.029 0.000 1.898 219 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 219 A C 2.365 179.947 177.584 -0.002 0.000 1.183 219 A CA 1.947 54.050 52.037 0.110 0.000 0.622 219 A CB -0.478 18.595 19.000 0.122 0.000 0.824 219 A HN 0.403 nan 8.150 nan 0.000 0.444 220 S N -0.708 114.971 115.700 -0.036 0.000 2.655 220 S HA 0.187 4.657 4.470 -0.000 0.000 0.231 220 S C 0.993 175.556 174.600 -0.063 0.000 1.044 220 S CA 0.662 58.849 58.200 -0.022 0.000 0.910 220 S CB -0.075 63.135 63.200 0.017 0.000 0.833 220 S HN 0.633 nan 8.310 nan 0.000 0.581 221 M N 2.380 121.926 119.600 -0.089 0.000 3.157 221 M HA 0.446 4.926 4.480 -0.000 0.000 0.213 221 M C -3.081 173.133 176.300 -0.143 0.000 1.177 221 M CA -1.906 53.346 55.300 -0.081 0.000 1.109 221 M CB 0.568 33.159 32.600 -0.015 0.000 1.262 221 M HN -0.106 nan 8.290 nan 0.000 0.570 222 P HA 0.255 nan 4.420 nan 0.000 0.275 222 P C -0.629 176.660 177.300 -0.020 0.000 1.228 222 P CA -0.027 62.969 63.100 -0.174 0.000 0.786 222 P CB 1.347 32.799 31.700 -0.414 0.000 0.927 223 R N 0.871 121.484 120.500 0.188 0.000 2.568 223 R HA 0.349 4.689 4.340 -0.000 0.000 0.254 223 R C 0.342 176.557 176.300 -0.142 0.000 0.925 223 R CA -0.026 56.085 56.100 0.019 0.000 1.025 223 R CB 0.338 30.673 30.300 0.059 0.000 1.428 223 R HN 0.370 nan 8.270 nan 0.000 0.573 224 L N 0.351 121.328 121.223 -0.410 0.000 2.323 224 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 224 L C -1.998 174.683 176.870 -0.316 0.000 1.012 224 L CA -2.564 52.015 54.840 -0.434 0.000 0.820 224 L CB 1.836 43.497 42.059 -0.664 0.000 1.334 224 L HN -0.315 nan 8.230 nan 0.000 0.427 225 P HA -0.160 nan 4.420 nan 0.000 0.216 225 P C 0.813 178.046 177.300 -0.111 0.000 1.153 225 P CA 1.174 64.217 63.100 -0.096 0.000 0.858 225 P CB 0.310 31.987 31.700 -0.039 0.000 0.789 226 E N -1.485 118.617 120.200 -0.163 0.000 2.130 226 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 226 E C 1.901 178.353 176.600 -0.246 0.000 0.998 226 E CA 1.317 57.632 56.400 -0.143 0.000 0.806 226 E CB -1.130 28.519 29.700 -0.085 0.000 0.738 226 E HN 0.553 nan 8.360 nan 0.000 0.459 227 H N -1.128 117.681 119.070 -0.435 0.000 2.387 227 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 227 H C 1.876 177.055 175.328 -0.248 0.000 1.090 227 H CA 0.816 56.578 56.048 -0.477 0.000 1.332 227 H CB -0.013 29.512 29.762 -0.396 0.000 1.386 227 H HN 0.220 nan 8.280 nan 0.000 0.516 228 C N 0.679 119.948 119.300 -0.052 0.000 2.548 228 C HA -0.130 4.329 4.460 -0.000 0.000 0.284 228 C C 2.718 177.747 174.990 0.066 0.000 1.252 228 C CA 0.606 59.609 59.018 -0.025 0.000 1.725 228 C CB -0.869 26.851 27.740 -0.035 0.000 2.098 228 C HN 0.488 nan 8.230 nan 0.000 0.471 229 I N 1.127 121.729 120.570 0.054 0.000 2.182 229 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 229 I C 2.579 178.766 176.117 0.118 0.000 1.073 229 I CA 2.022 63.379 61.300 0.095 0.000 1.335 229 I CB -0.692 37.355 38.000 0.079 0.000 1.031 229 I HN 0.381 nan 8.210 nan 0.000 0.420 230 E N 0.576 120.830 120.200 0.090 0.000 2.077 230 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 230 E C 2.033 178.718 176.600 0.142 0.000 0.989 230 E CA 1.487 57.959 56.400 0.120 0.000 0.800 230 E CB -0.464 29.288 29.700 0.086 0.000 0.746 230 E HN 0.578 nan 8.360 nan 0.000 0.452 231 Y N -0.069 120.238 120.300 0.012 0.000 2.145 231 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 231 Y C 2.034 177.989 175.900 0.093 0.000 1.145 231 Y CA 1.944 60.062 58.100 0.029 0.000 1.148 231 Y CB -0.374 38.077 38.460 -0.015 0.000 0.981 231 Y HN -0.059 nan 8.280 nan 0.000 0.507 232 V N 1.548 121.615 119.914 0.255 0.000 2.343 232 V HA -0.304 3.815 4.120 -0.000 0.000 0.247 232 V C 2.596 178.833 176.094 0.238 0.000 1.051 232 V CA 2.343 64.771 62.300 0.214 0.000 1.036 232 V CB -0.804 31.154 31.823 0.225 0.000 0.654 232 V HN 0.401 nan 8.190 nan 0.000 0.451 233 R N -0.429 120.183 120.500 0.186 0.000 2.115 233 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 233 R C 2.094 178.435 176.300 0.068 0.000 1.111 233 R CA 1.785 57.966 56.100 0.136 0.000 0.976 233 R CB -0.061 30.285 30.300 0.078 0.000 0.870 233 R HN 0.546 nan 8.270 nan 0.000 0.445 234 M N -0.515 119.111 119.600 0.043 0.000 2.379 234 M HA 0.107 4.586 4.480 -0.000 0.000 0.265 234 M C 0.640 176.929 176.300 -0.019 0.000 1.095 234 M CA 0.559 55.868 55.300 0.015 0.000 1.075 234 M CB 0.653 33.271 32.600 0.030 0.000 1.443 234 M HN 0.116 nan 8.290 nan 0.000 0.519 235 L N -1.106 120.041 121.223 -0.127 0.000 2.666 235 L HA 0.137 4.476 4.340 -0.000 0.000 0.184 235 L C 2.246 179.001 176.870 -0.191 0.000 1.092 235 L CA 0.121 54.833 54.840 -0.214 0.000 0.857 235 L CB -0.706 41.101 42.059 -0.421 0.000 1.281 235 L HN 0.174 nan 8.230 nan 0.000 0.489 236 Q N 0.127 119.729 119.800 -0.331 0.000 2.135 236 Q HA -0.251 4.088 4.340 -0.000 0.000 0.204 236 Q C 2.022 178.161 176.000 0.232 0.000 0.981 236 Q CA 1.935 57.717 55.803 -0.035 0.000 0.856 236 Q CB -0.069 28.711 28.738 0.070 0.000 0.902 236 Q HN 0.553 nan 8.270 nan 0.000 0.425 237 W N 1.327 122.698 121.300 0.118 0.000 2.355 237 W HA -0.083 4.577 4.660 -0.000 0.000 0.309 237 W C -1.209 175.289 176.519 -0.035 0.000 1.206 237 W CA 1.152 58.534 57.345 0.061 0.000 1.284 237 W CB -1.236 28.245 29.460 0.036 0.000 1.145 237 W HN 0.114 nan 8.180 nan 0.000 0.502 238 P HA -0.138 nan 4.420 nan 0.000 0.219 238 P C 1.481 178.803 177.300 0.036 0.000 1.150 238 P CA 2.163 65.362 63.100 0.165 0.000 0.814 238 P CB -0.109 31.672 31.700 0.134 0.000 0.787 239 K N 0.321 120.735 120.400 0.023 0.000 2.002 239 K HA -0.091 4.228 4.320 -0.000 0.000 0.209 239 K C 1.051 177.634 176.600 -0.028 0.000 1.048 239 K CA 1.383 57.672 56.287 0.004 0.000 0.930 239 K CB -0.431 32.078 32.500 0.016 0.000 0.714 239 K HN 0.261 nan 8.250 nan 0.000 0.438 240 E N -0.471 119.695 120.200 -0.056 0.000 2.961 240 E HA 0.236 4.585 4.350 -0.000 0.000 0.254 240 E C -0.450 175.996 176.600 -0.258 0.000 1.192 240 E CA -0.674 55.655 56.400 -0.119 0.000 1.069 240 E CB 0.513 30.157 29.700 -0.092 0.000 1.338 240 E HN -0.044 nan 8.360 nan 0.000 0.596 241 Q N 0.247 119.805 119.800 -0.403 0.000 3.976 241 Q HA 0.110 4.450 4.340 -0.000 0.000 0.198 241 Q C -2.216 173.371 176.000 -0.689 0.000 0.817 241 Q CA -0.963 54.498 55.803 -0.570 0.000 0.819 241 Q CB 1.580 30.154 28.738 -0.274 0.000 1.556 241 Q HN 0.381 nan 8.270 nan 0.000 0.416 242 P HA -0.203 nan 4.420 nan 0.000 0.222 242 P C 0.442 177.097 177.300 -1.074 0.000 1.154 242 P CA 1.715 64.086 63.100 -1.215 0.000 0.874 242 P CB 0.112 30.471 31.700 -2.235 0.000 0.787 243 F N -0.785 118.744 119.950 -0.702 0.000 2.735 243 F HA 0.540 5.067 4.527 -0.000 0.000 0.304 243 F C 1.400 177.093 175.800 -0.179 0.000 1.119 243 F CA 0.446 58.257 58.000 -0.315 0.000 1.280 243 F CB 0.602 39.516 39.000 -0.144 0.000 0.994 243 F HN 0.067 nan 8.300 nan 0.000 0.520 244 G N 0.391 109.106 108.800 -0.141 0.000 2.539 244 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 244 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 244 G C -0.897 173.961 174.900 -0.071 0.000 1.258 244 G CA -1.291 43.763 45.100 -0.078 0.000 0.846 244 G HN 0.087 nan 8.290 nan 0.000 0.647 245 E N 0.105 120.274 120.200 -0.052 0.000 2.373 245 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 245 E C 1.443 178.049 176.600 0.009 0.000 1.032 245 E CA 0.940 57.321 56.400 -0.032 0.000 0.889 245 E CB 1.067 30.750 29.700 -0.029 0.000 0.984 245 E HN 2.084 nan 8.360 nan 0.000 0.425 246 G N 1.992 110.810 108.800 0.030 0.000 2.708 246 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.229 246 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.229 246 G C 0.478 175.434 174.900 0.095 0.000 1.236 246 G CA 0.117 45.248 45.100 0.053 0.000 0.749 246 G HN 0.490 nan 8.290 nan 0.000 0.515 247 V N 4.902 124.879 119.914 0.105 0.000 2.539 247 V HA 0.256 4.376 4.120 -0.000 0.000 0.294 247 V C -0.744 175.519 176.094 0.280 0.000 0.994 247 V CA 0.350 62.753 62.300 0.171 0.000 1.169 247 V CB 0.109 32.049 31.823 0.195 0.000 0.898 247 V HN 0.552 nan 8.190 nan 0.000 0.471 248 P HA 0.259 nan 4.420 nan 0.000 0.282 248 P C -0.462 176.869 177.300 0.052 0.000 1.249 248 P CA -0.798 62.389 63.100 0.145 0.000 0.806 248 P CB 1.542 33.265 31.700 0.039 0.000 0.984 249 L N 2.263 123.217 121.223 -0.449 0.000 2.499 249 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 249 L C -0.166 176.537 176.870 -0.278 0.000 1.195 249 L CA 0.812 55.085 54.840 -0.944 0.000 0.882 249 L CB -0.609 40.422 42.059 -1.713 0.000 1.133 249 L HN 0.273 nan 8.230 nan 0.000 0.483 250 D N 3.297 123.732 120.400 0.058 0.000 2.453 250 D HA 0.320 4.960 4.640 -0.000 0.000 0.238 250 D C 1.009 177.241 176.300 -0.113 0.000 1.088 250 D CA 0.009 53.953 54.000 -0.093 0.000 0.854 250 D CB 1.646 42.311 40.800 -0.225 0.000 1.076 250 D HN 0.781 nan 8.370 nan 0.000 0.533 251 G N 2.801 111.534 108.800 -0.113 0.000 2.586 251 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 251 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 251 G C 0.856 175.710 174.900 -0.078 0.000 1.128 251 G CA 0.285 45.331 45.100 -0.090 0.000 0.774 251 G HN 0.511 nan 8.290 nan 0.000 0.543 252 D N -0.271 120.071 120.400 -0.097 0.000 2.369 252 D HA 0.020 4.660 4.640 -0.000 0.000 0.211 252 D C -0.170 176.071 176.300 -0.099 0.000 1.077 252 D CA -0.013 53.938 54.000 -0.081 0.000 0.842 252 D CB 0.531 41.284 40.800 -0.078 0.000 0.947 252 D HN 0.144 nan 8.370 nan 0.000 0.509 253 D N 1.112 121.409 120.400 -0.171 0.000 2.380 253 D HA 0.105 4.744 4.640 -0.000 0.000 0.230 253 D C -1.686 174.574 176.300 -0.067 0.000 1.154 253 D CA -2.125 51.730 54.000 -0.240 0.000 0.859 253 D CB 2.189 42.571 40.800 -0.698 0.000 1.045 253 D HN -0.142 nan 8.370 nan 0.000 0.495 254 P HA -0.163 nan 4.420 nan 0.000 0.216 254 P C 0.990 178.429 177.300 0.231 0.000 1.154 254 P CA 1.174 64.375 63.100 0.168 0.000 0.865 254 P CB 0.392 32.167 31.700 0.125 0.000 0.789 255 E N -1.683 118.618 120.200 0.168 0.000 2.118 255 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 255 E C 2.017 178.877 176.600 0.432 0.000 0.992 255 E CA 1.086 57.666 56.400 0.298 0.000 0.804 255 E CB -0.483 29.383 29.700 0.276 0.000 0.741 255 E HN 0.550 nan 8.360 nan 0.000 0.458 256 H N 0.225 119.300 119.070 0.009 0.000 2.276 256 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 256 H C 2.427 177.970 175.328 0.357 0.000 1.073 256 H CA 0.940 57.028 56.048 0.067 0.000 1.311 256 H CB 0.007 29.675 29.762 -0.157 0.000 1.379 256 H HN 0.094 nan 8.280 nan 0.000 0.494 257 I N 0.924 121.712 120.570 0.363 0.000 2.248 257 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 257 I C 2.664 179.056 176.117 0.458 0.000 1.107 257 I CA 1.225 62.692 61.300 0.278 0.000 1.373 257 I CB -0.220 37.815 38.000 0.060 0.000 1.055 257 I HN 0.278 nan 8.210 nan 0.000 0.418 258 Q N 0.279 120.428 119.800 0.582 0.000 2.170 258 Q HA -0.263 4.077 4.340 -0.000 0.000 0.203 258 Q C 1.853 178.202 176.000 0.582 0.000 0.976 258 Q CA 1.841 58.028 55.803 0.639 0.000 0.858 258 Q CB -0.495 28.534 28.738 0.485 0.000 0.907 258 Q HN 0.598 nan 8.270 nan 0.000 0.433 259 W N -0.230 121.331 121.300 0.435 0.000 2.409 259 W HA 0.006 4.666 4.660 -0.000 0.000 0.299 259 W C 1.466 178.179 176.519 0.323 0.000 1.203 259 W CA 1.276 58.846 57.345 0.376 0.000 1.298 259 W CB -0.084 29.685 29.460 0.515 0.000 1.127 259 W HN 0.148 nan 8.180 nan 0.000 0.528 260 I N -0.127 120.805 120.570 0.604 0.000 2.252 260 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 260 I C 2.358 178.597 176.117 0.203 0.000 1.102 260 I CA 1.137 62.654 61.300 0.361 0.000 1.385 260 I CB -0.916 37.340 38.000 0.426 0.000 1.064 260 I HN -0.041 nan 8.210 nan 0.000 0.414 261 F N 2.097 122.127 119.950 0.133 0.000 2.202 261 F HA -0.292 4.235 4.527 -0.000 0.000 0.301 261 F C 2.431 178.257 175.800 0.044 0.000 1.082 261 F CA 1.936 59.998 58.000 0.104 0.000 1.313 261 F CB -0.504 38.635 39.000 0.233 0.000 1.024 261 F HN 0.053 nan 8.300 nan 0.000 0.495 262 Q N 1.055 120.749 119.800 -0.176 0.000 1.941 262 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 262 Q C 2.152 177.950 176.000 -0.337 0.000 0.982 262 Q CA 1.967 57.562 55.803 -0.346 0.000 0.839 262 Q CB -0.431 28.158 28.738 -0.249 0.000 0.904 262 Q HN 0.131 nan 8.270 nan 0.000 0.427 263 K N 0.177 120.326 120.400 -0.419 0.000 2.218 263 K HA -0.067 4.252 4.320 -0.000 0.000 0.205 263 K C 2.209 178.713 176.600 -0.160 0.000 1.046 263 K CA 1.218 57.287 56.287 -0.363 0.000 0.933 263 K CB -0.436 31.705 32.500 -0.597 0.000 0.728 263 K HN 0.157 nan 8.250 nan 0.000 0.454 264 S N 1.239 116.872 115.700 -0.112 0.000 2.357 264 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 264 S C 2.076 176.638 174.600 -0.064 0.000 1.031 264 S CA 0.646 58.831 58.200 -0.026 0.000 0.982 264 S CB -0.160 63.074 63.200 0.056 0.000 0.853 264 S HN 0.176 nan 8.310 nan 0.000 0.458 265 L N 1.483 122.611 121.223 -0.159 0.000 2.043 265 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 265 L C 2.537 179.342 176.870 -0.108 0.000 1.075 265 L CA 1.452 56.193 54.840 -0.165 0.000 0.752 265 L CB -0.641 41.229 42.059 -0.316 0.000 0.891 265 L HN 0.363 nan 8.230 nan 0.000 0.432 266 E N -0.338 119.788 120.200 -0.123 0.000 2.051 266 E HA -0.278 4.071 4.350 -0.000 0.000 0.192 266 E C 2.256 178.834 176.600 -0.036 0.000 0.991 266 E CA 1.376 57.724 56.400 -0.086 0.000 0.799 266 E CB -0.163 29.473 29.700 -0.106 0.000 0.748 266 E HN 0.366 nan 8.360 nan 0.000 0.449 267 R N 1.010 121.501 120.500 -0.016 0.000 2.075 267 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 267 R C 2.275 178.647 176.300 0.120 0.000 1.126 267 R CA 1.328 57.456 56.100 0.047 0.000 0.963 267 R CB -0.266 30.024 30.300 -0.017 0.000 0.858 267 R HN 0.136 nan 8.270 nan 0.000 0.435 268 A N 0.167 123.011 122.820 0.041 0.000 1.908 268 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 268 A C 2.280 179.903 177.584 0.066 0.000 1.181 268 A CA 2.001 54.066 52.037 0.046 0.000 0.627 268 A CB -0.941 18.064 19.000 0.009 0.000 0.818 268 A HN 0.478 nan 8.150 nan 0.000 0.445 269 S N -0.215 115.498 115.700 0.022 0.000 2.356 269 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 269 S C 2.173 176.761 174.600 -0.019 0.000 1.032 269 S CA 1.599 59.797 58.200 -0.004 0.000 1.005 269 S CB -0.441 62.739 63.200 -0.033 0.000 0.867 269 S HN 0.823 nan 8.310 nan 0.000 0.449 270 Q N -1.346 118.430 119.800 -0.039 0.000 2.508 270 Q HA -0.078 4.261 4.340 -0.000 0.000 0.214 270 Q C 0.563 176.354 176.000 -0.349 0.000 0.979 270 Q CA 1.331 57.025 55.803 -0.182 0.000 0.911 270 Q CB -0.341 28.258 28.738 -0.232 0.000 0.969 270 Q HN 0.690 nan 8.270 nan 0.000 0.504 271 Y N 0.257 120.519 120.300 -0.063 0.000 2.500 271 Y HA 0.289 4.839 4.550 -0.000 0.000 0.246 271 Y C -0.326 175.549 175.900 -0.041 0.000 1.146 271 Y CA -0.590 57.478 58.100 -0.054 0.000 1.230 271 Y CB 0.609 39.031 38.460 -0.064 0.000 1.214 271 Y HN 0.172 nan 8.280 nan 0.000 0.526 272 N N 0.958 119.696 118.700 0.065 0.000 2.783 272 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 272 N C -1.057 174.479 175.510 0.043 0.000 1.089 272 N CA 0.206 53.276 53.050 0.035 0.000 0.690 272 N CB -1.203 37.296 38.487 0.020 0.000 0.991 272 N HN 0.211 nan 8.380 nan 0.000 0.552 273 I N 1.079 121.679 120.570 0.050 0.000 2.404 273 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 273 I C 0.452 176.577 176.117 0.013 0.000 0.992 273 I CA -0.597 60.718 61.300 0.024 0.000 1.149 273 I CB 1.259 39.267 38.000 0.014 0.000 1.315 273 I HN -0.001 nan 8.210 nan 0.000 0.446 274 R N 3.869 124.373 120.500 0.007 0.000 2.828 274 R HA 0.742 5.082 4.340 -0.000 0.000 0.264 274 R C 0.482 176.789 176.300 0.012 0.000 1.022 274 R CA -0.627 55.481 56.100 0.013 0.000 1.021 274 R CB 1.460 31.768 30.300 0.014 0.000 1.163 274 R HN 0.897 nan 8.270 nan 0.000 0.494 275 G N -0.269 108.549 108.800 0.030 0.000 2.255 275 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.196 275 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.196 275 G C -0.091 174.846 174.900 0.062 0.000 0.998 275 G CA -0.286 44.834 45.100 0.034 0.000 0.656 275 G HN 0.348 nan 8.290 nan 0.000 0.490 276 V N 2.633 122.598 119.914 0.085 0.000 2.585 276 V HA 0.538 4.658 4.120 -0.000 0.000 0.296 276 V C 0.893 177.158 176.094 0.285 0.000 1.035 276 V CA 1.174 63.568 62.300 0.156 0.000 1.084 276 V CB 0.759 32.666 31.823 0.140 0.000 0.953 276 V HN 1.069 nan 8.190 nan 0.000 0.483 277 T N 1.424 116.137 114.554 0.266 0.000 2.868 277 T HA 0.382 4.731 4.350 -0.000 0.000 0.306 277 T C 0.265 174.845 174.700 -0.199 0.000 1.224 277 T CA -0.567 61.630 62.100 0.161 0.000 1.012 277 T CB 1.119 70.020 68.868 0.055 0.000 1.221 277 T HN 0.330 nan 8.240 nan 0.000 0.499 278 Y N 1.725 121.493 120.300 -0.886 0.000 2.128 278 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 278 Y C 2.847 178.544 175.900 -0.339 0.000 1.154 278 Y CA 2.216 59.760 58.100 -0.927 0.000 1.149 278 Y CB -0.139 37.827 38.460 -0.823 0.000 0.976 278 Y HN 0.796 nan 8.280 nan 0.000 0.505 279 R N -0.264 120.148 120.500 -0.146 0.000 2.083 279 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 279 R C 2.220 178.448 176.300 -0.120 0.000 1.137 279 R CA 1.922 57.961 56.100 -0.101 0.000 0.951 279 R CB -0.731 29.555 30.300 -0.024 0.000 0.851 279 R HN 0.455 nan 8.270 nan 0.000 0.434 280 L N 0.710 121.885 121.223 -0.080 0.000 2.191 280 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 280 L C 1.764 178.602 176.870 -0.053 0.000 1.103 280 L CA 1.953 56.769 54.840 -0.040 0.000 0.769 280 L CB -0.513 41.549 42.059 0.004 0.000 0.908 280 L HN 0.190 nan 8.230 nan 0.000 0.438 281 T N -0.732 113.755 114.554 -0.111 0.000 2.701 281 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 281 T C 1.783 176.396 174.700 -0.145 0.000 1.040 281 T CA 1.756 63.797 62.100 -0.098 0.000 1.147 281 T CB -0.186 68.606 68.868 -0.126 0.000 0.865 281 T HN 0.477 nan 8.240 nan 0.000 0.426 282 Q N 0.408 120.050 119.800 -0.263 0.000 2.061 282 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 282 Q C 2.730 178.669 176.000 -0.101 0.000 0.984 282 Q CA 1.470 57.152 55.803 -0.202 0.000 0.846 282 Q CB -0.612 27.988 28.738 -0.231 0.000 0.902 282 Q HN 0.605 nan 8.270 nan 0.000 0.421 283 G N 0.502 109.254 108.800 -0.080 0.000 2.491 283 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 283 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 283 G C 1.511 176.407 174.900 -0.007 0.000 1.180 283 G CA 1.206 46.284 45.100 -0.037 0.000 0.774 283 G HN 0.250 nan 8.290 nan 0.000 0.562 284 V N 0.247 120.171 119.914 0.017 0.000 2.427 284 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 284 V C 2.988 179.108 176.094 0.043 0.000 1.051 284 V CA 1.374 63.715 62.300 0.069 0.000 1.048 284 V CB -0.106 31.783 31.823 0.109 0.000 0.666 284 V HN 0.252 nan 8.190 nan 0.000 0.456 285 V N -0.421 119.495 119.914 0.003 0.000 2.323 285 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 285 V C 2.215 178.286 176.094 -0.039 0.000 1.041 285 V CA 1.654 63.943 62.300 -0.019 0.000 1.025 285 V CB -0.509 31.290 31.823 -0.039 0.000 0.656 285 V HN 0.483 nan 8.190 nan 0.000 0.451 286 K N -0.573 119.799 120.400 -0.046 0.000 2.426 286 K HA 0.129 4.448 4.320 -0.000 0.000 0.193 286 K C 0.043 176.618 176.600 -0.041 0.000 1.028 286 K CA -0.217 56.039 56.287 -0.050 0.000 1.047 286 K CB 0.253 32.720 32.500 -0.055 0.000 0.821 286 K HN 0.155 nan 8.250 nan 0.000 0.513 287 R N 1.039 121.522 120.500 -0.029 0.000 3.205 287 R HA -0.157 4.183 4.340 -0.000 0.000 0.249 287 R C -0.434 175.847 176.300 -0.033 0.000 0.937 287 R CA 0.453 56.537 56.100 -0.027 0.000 0.641 287 R CB -2.741 27.536 30.300 -0.038 0.000 1.114 287 R HN 0.305 nan 8.270 nan 0.000 0.451 288 I N 1.292 121.844 120.570 -0.031 0.000 2.588 288 I HA 0.085 4.255 4.170 -0.000 0.000 0.283 288 I C 1.387 177.485 176.117 -0.032 0.000 1.119 288 I CA 0.109 61.389 61.300 -0.033 0.000 1.419 288 I CB 0.544 38.523 38.000 -0.035 0.000 1.394 288 I HN 0.112 nan 8.210 nan 0.000 0.562 289 I N 7.872 128.422 120.570 -0.034 0.000 2.359 289 I HA 0.273 4.442 4.170 -0.000 0.000 0.284 289 I C -1.990 174.098 176.117 -0.049 0.000 1.018 289 I CA -1.793 59.485 61.300 -0.037 0.000 1.173 289 I CB 1.033 39.014 38.000 -0.030 0.000 1.326 289 I HN 0.325 nan 8.210 nan 0.000 0.462 290 P HA 0.159 nan 4.420 nan 0.000 0.264 290 P C -0.786 176.446 177.300 -0.113 0.000 1.179 290 P CA 0.078 63.122 63.100 -0.095 0.000 0.763 290 P CB 0.610 32.234 31.700 -0.127 0.000 0.806 291 A N 1.402 124.158 122.820 -0.107 0.000 2.604 291 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 291 A C -0.879 176.668 177.584 -0.061 0.000 1.067 291 A CA -0.415 51.570 52.037 -0.087 0.000 0.683 291 A CB 1.277 20.254 19.000 -0.039 0.000 1.281 291 A HN 0.424 nan 8.150 nan 0.000 0.407 292 V N -2.166 117.734 119.914 -0.024 0.000 3.206 292 V HA 0.895 5.015 4.120 -0.000 0.000 0.305 292 V C 1.022 177.158 176.094 0.069 0.000 1.257 292 V CA -0.070 62.255 62.300 0.042 0.000 1.057 292 V CB 0.845 32.737 31.823 0.115 0.000 1.075 292 V HN 2.122 nan 8.190 nan 0.000 0.443 293 A N 1.146 124.012 122.820 0.077 0.000 1.835 293 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 293 A C 2.433 180.057 177.584 0.066 0.000 1.199 293 A CA 3.273 55.350 52.037 0.066 0.000 0.615 293 A CB -1.443 17.587 19.000 0.049 0.000 0.838 293 A HN 1.991 nan 8.150 nan 0.000 0.444 294 S N -0.329 115.422 115.700 0.084 0.000 2.407 294 S HA -0.321 4.149 4.470 -0.000 0.000 0.244 294 S C 1.840 176.486 174.600 0.077 0.000 1.077 294 S CA 2.578 60.826 58.200 0.081 0.000 1.159 294 S CB -1.824 61.454 63.200 0.129 0.000 1.045 294 S HN 0.584 nan 8.310 nan 0.000 0.438 295 T N 2.974 117.623 114.554 0.158 0.000 2.684 295 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 295 T C 1.861 176.574 174.700 0.022 0.000 1.036 295 T CA 1.449 63.634 62.100 0.141 0.000 1.148 295 T CB -0.679 68.325 68.868 0.227 0.000 0.863 295 T HN 0.461 nan 8.240 nan 0.000 0.436 296 N N 1.442 120.161 118.700 0.031 0.000 2.104 296 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 296 N C 2.233 177.728 175.510 -0.025 0.000 1.024 296 N CA 1.390 54.443 53.050 0.005 0.000 0.853 296 N CB -0.505 37.997 38.487 0.025 0.000 1.008 296 N HN 0.434 nan 8.380 nan 0.000 0.424 297 A N 1.183 123.988 122.820 -0.024 0.000 1.883 297 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 297 A C 2.606 180.123 177.584 -0.113 0.000 1.186 297 A CA 1.663 53.666 52.037 -0.056 0.000 0.624 297 A CB -0.931 18.030 19.000 -0.064 0.000 0.822 297 A HN 0.107 nan 8.150 nan 0.000 0.444 298 V N 0.519 120.330 119.914 -0.172 0.000 2.220 298 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 298 V C 2.465 178.388 176.094 -0.286 0.000 1.049 298 V CA 1.962 64.077 62.300 -0.308 0.000 1.003 298 V CB -0.718 30.737 31.823 -0.612 0.000 0.634 298 V HN 0.523 nan 8.190 nan 0.000 0.444 299 I N 0.618 121.039 120.570 -0.248 0.000 2.226 299 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 299 I C 2.673 178.713 176.117 -0.128 0.000 1.100 299 I CA 2.000 63.194 61.300 -0.176 0.000 1.374 299 I CB -1.684 36.252 38.000 -0.106 0.000 1.057 299 I HN 0.332 nan 8.210 nan 0.000 0.413 300 A N 0.693 123.455 122.820 -0.098 0.000 1.972 300 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 300 A C 2.568 180.100 177.584 -0.085 0.000 1.169 300 A CA 1.706 53.699 52.037 -0.074 0.000 0.635 300 A CB -0.592 18.384 19.000 -0.040 0.000 0.810 300 A HN 0.412 nan 8.150 nan 0.000 0.446 301 A N -0.354 122.402 122.820 -0.106 0.000 1.841 301 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 301 A C 2.205 179.718 177.584 -0.119 0.000 1.195 301 A CA 1.764 53.734 52.037 -0.110 0.000 0.611 301 A CB -1.165 17.757 19.000 -0.130 0.000 0.835 301 A HN 0.394 nan 8.150 nan 0.000 0.443 302 V N -0.416 119.413 119.914 -0.141 0.000 2.250 302 V HA -0.410 3.710 4.120 -0.000 0.000 0.250 302 V C 2.728 178.753 176.094 -0.115 0.000 1.060 302 V CA 2.305 64.523 62.300 -0.137 0.000 1.030 302 V CB -1.323 30.410 31.823 -0.151 0.000 0.643 302 V HN 0.724 nan 8.190 nan 0.000 0.445 303 C N -0.059 119.173 119.300 -0.112 0.000 2.385 303 C HA -0.222 4.238 4.460 -0.000 0.000 0.275 303 C C 3.078 178.017 174.990 -0.085 0.000 1.207 303 C CA 1.140 60.098 59.018 -0.100 0.000 1.760 303 C CB -1.451 26.230 27.740 -0.097 0.000 2.051 303 C HN 0.684 nan 8.230 nan 0.000 0.467 304 A N -0.326 122.445 122.820 -0.081 0.000 1.873 304 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 304 A C 2.155 179.726 177.584 -0.021 0.000 1.186 304 A CA 2.359 54.356 52.037 -0.067 0.000 0.616 304 A CB -1.271 17.693 19.000 -0.060 0.000 0.823 304 A HN 0.549 nan 8.150 nan 0.000 0.442 305 T N 0.287 114.810 114.554 -0.052 0.000 2.848 305 T HA -0.134 4.215 4.350 -0.000 0.000 0.269 305 T C 1.521 176.233 174.700 0.020 0.000 1.081 305 T CA 1.633 63.698 62.100 -0.057 0.000 1.125 305 T CB -0.187 68.601 68.868 -0.133 0.000 0.848 305 T HN 0.489 nan 8.240 nan 0.000 0.503 306 E N 0.110 120.310 120.200 0.000 0.000 2.276 306 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 306 E C 2.397 179.021 176.600 0.041 0.000 0.983 306 E CA 0.249 56.655 56.400 0.010 0.000 0.861 306 E CB -0.094 29.579 29.700 -0.044 0.000 0.817 306 E HN 0.332 nan 8.360 nan 0.000 0.485 307 V N 1.213 121.145 119.914 0.031 0.000 2.358 307 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 307 V C 2.093 178.284 176.094 0.163 0.000 1.047 307 V CA 1.459 63.764 62.300 0.008 0.000 1.035 307 V CB -0.546 31.189 31.823 -0.146 0.000 0.658 307 V HN 0.155 nan 8.190 nan 0.000 0.452 308 F N 1.155 121.176 119.950 0.118 0.000 2.075 308 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 308 F C 2.442 178.343 175.800 0.168 0.000 1.113 308 F CA 1.946 60.108 58.000 0.269 0.000 1.218 308 F CB -0.229 38.882 39.000 0.185 0.000 0.984 308 F HN -0.032 nan 8.300 nan 0.000 0.472 309 K N 0.320 120.905 120.400 0.308 0.000 2.074 309 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 309 K C 2.079 178.703 176.600 0.040 0.000 1.048 309 K CA 2.107 58.509 56.287 0.192 0.000 0.926 309 K CB -0.398 32.199 32.500 0.161 0.000 0.713 309 K HN 0.385 nan 8.250 nan 0.000 0.444 310 I N 0.672 121.257 120.570 0.025 0.000 2.133 310 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 310 I C 2.368 178.469 176.117 -0.026 0.000 1.074 310 I CA 1.043 62.327 61.300 -0.026 0.000 1.342 310 I CB -0.420 37.574 38.000 -0.011 0.000 1.053 310 I HN 0.119 nan 8.210 nan 0.000 0.404 311 A N 0.209 123.045 122.820 0.027 0.000 2.186 311 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 311 A C 2.104 179.619 177.584 -0.115 0.000 1.159 311 A CA 2.342 54.391 52.037 0.020 0.000 0.680 311 A CB -0.851 18.281 19.000 0.220 0.000 0.787 311 A HN 0.621 nan 8.150 nan 0.000 0.467 312 T N -7.678 106.773 114.554 -0.171 0.000 2.980 312 T HA 0.253 4.603 4.350 -0.000 0.000 0.252 312 T C 0.771 175.515 174.700 0.075 0.000 0.962 312 T CA 1.026 63.041 62.100 -0.143 0.000 0.932 312 T CB 0.150 68.804 68.868 -0.357 0.000 1.188 312 T HN 0.684 nan 8.240 nan 0.000 0.500 313 S N 0.522 116.264 115.700 0.070 0.000 3.171 313 S HA -0.200 4.270 4.470 -0.000 0.000 0.279 313 S C 1.416 176.161 174.600 0.241 0.000 1.294 313 S CA 0.653 58.954 58.200 0.169 0.000 1.077 313 S CB -1.929 61.427 63.200 0.261 0.000 1.298 313 S HN 1.167 nan 8.310 nan 0.000 0.666 314 A N -1.071 121.850 122.820 0.168 0.000 2.125 314 A HA 0.316 4.636 4.320 -0.000 0.000 0.219 314 A C 0.470 177.776 177.584 -0.463 0.000 1.156 314 A CA 1.440 53.342 52.037 -0.225 0.000 0.671 314 A CB -0.131 19.020 19.000 0.251 0.000 0.794 314 A HN 0.701 nan 8.150 nan 0.000 0.459 315 Y N -2.775 117.539 120.300 0.023 0.000 2.689 315 Y HA 0.488 5.037 4.550 -0.000 0.000 0.333 315 Y C -0.564 175.388 175.900 0.086 0.000 1.208 315 Y CA -1.738 56.396 58.100 0.056 0.000 1.055 315 Y CB 0.828 39.320 38.460 0.053 0.000 1.304 315 Y HN 0.002 nan 8.280 nan 0.000 0.455 316 I N 2.501 123.240 120.570 0.281 0.000 2.496 316 I HA 0.334 4.503 4.170 -0.000 0.000 0.285 316 I C -2.417 173.771 176.117 0.118 0.000 1.080 316 I CA -1.807 59.628 61.300 0.225 0.000 1.404 316 I CB -0.324 37.792 38.000 0.194 0.000 1.403 316 I HN 0.235 nan 8.210 nan 0.000 0.539 317 P HA 0.125 nan 4.420 nan 0.000 0.272 317 P C -0.563 176.733 177.300 -0.007 0.000 1.230 317 P CA -0.583 62.520 63.100 0.005 0.000 0.788 317 P CB 0.485 32.166 31.700 -0.031 0.000 0.949 318 L N 2.217 123.416 121.223 -0.039 0.000 2.455 318 L HA 0.125 4.464 4.340 -0.000 0.000 0.272 318 L C 0.133 176.963 176.870 -0.066 0.000 1.174 318 L CA 0.311 55.113 54.840 -0.064 0.000 0.869 318 L CB -0.607 41.395 42.059 -0.096 0.000 1.130 318 L HN 0.280 nan 8.230 nan 0.000 0.474 319 N N 4.373 123.035 118.700 -0.063 0.000 2.406 319 N HA 0.193 4.932 4.740 -0.000 0.000 0.251 319 N C 0.057 175.502 175.510 -0.108 0.000 1.069 319 N CA -0.248 52.767 53.050 -0.060 0.000 0.947 319 N CB 0.108 38.577 38.487 -0.030 0.000 1.111 319 N HN 0.800 nan 8.380 nan 0.000 0.497 320 N N 0.940 119.575 118.700 -0.110 0.000 1.192 320 N HA -0.334 4.406 4.740 -0.000 0.000 0.127 320 N C -0.607 174.762 175.510 -0.234 0.000 0.811 320 N CA 1.065 54.026 53.050 -0.149 0.000 0.897 320 N CB -0.868 37.521 38.487 -0.164 0.000 1.110 320 N HN 0.435 nan 8.380 nan 0.000 0.573 321 Y N 1.202 121.138 120.300 -0.606 0.000 2.511 321 Y HA 0.424 4.974 4.550 -0.000 0.000 0.347 321 Y C 0.897 176.494 175.900 -0.505 0.000 1.257 321 Y CA 0.554 58.240 58.100 -0.689 0.000 1.469 321 Y CB 0.273 37.914 38.460 -1.364 0.000 1.353 321 Y HN 0.429 nan 8.280 nan 0.000 0.617 322 L N 3.581 124.654 121.223 -0.249 0.000 2.614 322 L HA 0.529 4.868 4.340 -0.000 0.000 0.264 322 L C -1.867 175.013 176.870 0.017 0.000 0.940 322 L CA -0.760 54.014 54.840 -0.110 0.000 0.903 322 L CB 1.185 43.158 42.059 -0.142 0.000 1.306 322 L HN 0.387 nan 8.230 nan 0.000 0.410 323 V N 1.297 121.317 119.914 0.177 0.000 2.581 323 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 323 V C -0.805 175.435 176.094 0.244 0.000 1.041 323 V CA -0.670 61.782 62.300 0.253 0.000 0.907 323 V CB 1.689 33.735 31.823 0.372 0.000 0.994 323 V HN 0.625 nan 8.190 nan 0.000 0.442 324 F N 3.167 123.167 119.950 0.084 0.000 2.540 324 F HA 0.676 5.203 4.527 -0.000 0.000 0.317 324 F C -0.399 175.480 175.800 0.132 0.000 1.104 324 F CA -0.526 57.519 58.000 0.074 0.000 0.913 324 F CB 1.813 40.837 39.000 0.040 0.000 1.170 324 F HN 0.793 nan 8.300 nan 0.000 0.450 325 N N 3.754 122.045 118.700 -0.682 0.000 2.369 325 N HA 0.268 5.008 4.740 -0.000 0.000 0.287 325 N C -1.983 173.147 175.510 -0.634 0.000 1.067 325 N CA -0.499 52.296 53.050 -0.425 0.000 0.888 325 N CB 1.357 39.813 38.487 -0.052 0.000 1.616 325 N HN 0.688 nan 8.380 nan 0.000 0.482 326 D N 2.824 122.969 120.400 -0.426 0.000 2.908 326 D HA 0.031 4.670 4.640 -0.000 0.000 0.361 326 D C 1.065 177.246 176.300 -0.200 0.000 1.416 326 D CA -0.277 53.540 54.000 -0.304 0.000 0.796 326 D CB -0.040 40.609 40.800 -0.252 0.000 1.185 326 D HN 0.247 nan 8.370 nan 0.000 0.451 327 V N -2.469 117.388 119.914 -0.095 0.000 2.878 327 V HA 0.222 4.341 4.120 -0.000 0.000 0.250 327 V C 0.151 176.202 176.094 -0.071 0.000 1.075 327 V CA 0.906 63.176 62.300 -0.051 0.000 1.096 327 V CB -0.072 31.806 31.823 0.092 0.000 0.724 327 V HN 0.126 nan 8.190 nan 0.000 0.467 328 D N 0.173 120.530 120.400 -0.071 0.000 2.389 328 D HA 0.525 5.165 4.640 -0.000 0.000 0.256 328 D C 0.567 176.826 176.300 -0.068 0.000 1.239 328 D CA 0.753 54.715 54.000 -0.064 0.000 0.925 328 D CB 0.803 41.570 40.800 -0.056 0.000 1.145 328 D HN 0.670 nan 8.370 nan 0.000 0.542 329 G N 2.504 111.265 108.800 -0.065 0.000 2.539 329 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 329 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 329 G C -0.850 174.016 174.900 -0.057 0.000 1.233 329 G CA 0.080 45.153 45.100 -0.045 0.000 0.936 329 G HN 0.643 nan 8.290 nan 0.000 0.571 330 L N -0.801 120.411 121.223 -0.018 0.000 2.470 330 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 330 L C -1.123 175.781 176.870 0.057 0.000 0.964 330 L CA -0.832 53.987 54.840 -0.035 0.000 0.839 330 L CB 2.273 44.361 42.059 0.048 0.000 1.276 330 L HN 0.781 nan 8.230 nan 0.000 0.403 331 Y N 2.498 122.684 120.300 -0.191 0.000 2.433 331 Y HA 0.685 5.234 4.550 -0.000 0.000 0.337 331 Y C -0.651 175.232 175.900 -0.029 0.000 1.026 331 Y CA -0.667 57.386 58.100 -0.078 0.000 1.037 331 Y CB 2.081 40.497 38.460 -0.073 0.000 1.245 331 Y HN 0.596 nan 8.280 nan 0.000 0.443 332 T N 2.636 116.892 114.554 -0.497 0.000 2.907 332 T HA 0.554 4.903 4.350 -0.000 0.000 0.292 332 T C -1.924 172.448 174.700 -0.546 0.000 1.043 332 T CA -0.811 61.109 62.100 -0.300 0.000 1.003 332 T CB 2.276 71.149 68.868 0.009 0.000 1.084 332 T HN 0.564 nan 8.240 nan 0.000 0.483 333 Y N 0.686 120.773 120.300 -0.355 0.000 2.361 333 Y HA 0.552 5.102 4.550 -0.000 0.000 0.328 333 Y C -1.016 174.921 175.900 0.062 0.000 1.044 333 Y CA -0.747 57.244 58.100 -0.181 0.000 1.085 333 Y CB 1.754 40.170 38.460 -0.073 0.000 1.194 333 Y HN 0.919 nan 8.280 nan 0.000 0.438 334 T N 7.533 121.844 114.554 -0.405 0.000 2.895 334 T HA 0.757 5.107 4.350 -0.000 0.000 0.283 334 T C -1.294 173.129 174.700 -0.462 0.000 1.014 334 T CA -0.252 61.638 62.100 -0.348 0.000 1.037 334 T CB 0.955 69.710 68.868 -0.188 0.000 1.006 334 T HN 0.545 nan 8.240 nan 0.000 0.468 335 F N -0.566 119.142 119.950 -0.404 0.000 2.770 335 F HA 0.537 5.064 4.527 -0.000 0.000 0.313 335 F C -1.248 174.486 175.800 -0.110 0.000 1.154 335 F CA -1.209 56.608 58.000 -0.306 0.000 0.923 335 F CB 1.431 40.172 39.000 -0.433 0.000 1.301 335 F HN 0.501 nan 8.300 nan 0.000 0.449 336 E N 2.295 122.587 120.200 0.153 0.000 2.079 336 E HA 0.602 4.952 4.350 -0.000 0.000 0.252 336 E C -0.361 176.351 176.600 0.188 0.000 0.992 336 E CA -0.764 55.668 56.400 0.052 0.000 0.829 336 E CB 0.878 30.610 29.700 0.053 0.000 1.158 336 E HN 1.001 nan 8.360 nan 0.000 0.435 337 A N 4.556 127.428 122.820 0.087 0.000 2.565 337 A HA -0.022 4.298 4.320 -0.000 0.000 0.237 337 A C 0.274 177.925 177.584 0.112 0.000 1.053 337 A CA 0.173 52.342 52.037 0.219 0.000 0.755 337 A CB 0.257 19.305 19.000 0.079 0.000 0.980 337 A HN 0.640 nan 8.150 nan 0.000 0.506 338 E N 1.216 121.477 120.200 0.102 0.000 2.331 338 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 338 E C 0.276 176.901 176.600 0.042 0.000 1.036 338 E CA -0.396 56.039 56.400 0.059 0.000 0.864 338 E CB 0.851 30.579 29.700 0.047 0.000 1.035 338 E HN 0.617 nan 8.360 nan 0.000 0.408 339 R N 3.138 123.658 120.500 0.033 0.000 2.309 339 R HA -0.001 4.338 4.340 -0.000 0.000 0.331 339 R C 0.146 176.459 176.300 0.021 0.000 1.116 339 R CA -0.243 55.872 56.100 0.025 0.000 0.970 339 R CB 0.100 30.414 30.300 0.024 0.000 1.024 339 R HN 0.304 nan 8.270 nan 0.000 0.472 340 K N 3.874 124.285 120.400 0.018 0.000 2.405 340 K HA -0.119 4.200 4.320 -0.000 0.000 0.273 340 K C 0.206 176.812 176.600 0.010 0.000 1.116 340 K CA 0.561 56.857 56.287 0.015 0.000 1.155 340 K CB 0.497 33.005 32.500 0.014 0.000 0.858 340 K HN 0.645 nan 8.250 nan 0.000 0.477 341 E N 2.615 122.821 120.200 0.010 0.000 2.265 341 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 341 E C 0.200 176.798 176.600 -0.003 0.000 0.996 341 E CA 1.418 57.821 56.400 0.005 0.000 0.832 341 E CB -0.129 29.574 29.700 0.006 0.000 0.756 341 E HN 0.774 nan 8.360 nan 0.000 0.491 342 N N -0.230 118.470 118.700 0.001 0.000 2.458 342 N HA 0.124 4.864 4.740 -0.000 0.000 0.274 342 N C -0.426 175.078 175.510 -0.011 0.000 1.242 342 N CA -0.553 52.495 53.050 -0.004 0.000 0.904 342 N CB 0.402 38.897 38.487 0.012 0.000 1.206 342 N HN -0.086 nan 8.380 nan 0.000 0.510 343 C N 2.846 122.137 119.300 -0.015 0.000 2.633 343 C HA 0.146 4.606 4.460 -0.000 0.000 0.415 343 C C -0.469 174.492 174.990 -0.048 0.000 1.393 343 C CA -1.357 57.650 59.018 -0.019 0.000 1.700 343 C CB 0.331 28.064 27.740 -0.012 0.000 2.541 343 C HN 0.509 nan 8.230 nan 0.000 0.603 344 P HA 0.007 nan 4.420 nan 0.000 0.234 344 P C 0.754 177.993 177.300 -0.101 0.000 1.167 344 P CA 1.549 64.581 63.100 -0.113 0.000 0.763 344 P CB 0.158 31.802 31.700 -0.092 0.000 0.835 345 A N 0.615 123.398 122.820 -0.062 0.000 1.997 345 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 345 A C 1.988 179.543 177.584 -0.048 0.000 1.458 345 A CA 0.978 52.981 52.037 -0.055 0.000 0.692 345 A CB -0.981 17.997 19.000 -0.036 0.000 1.145 345 A HN 0.372 nan 8.150 nan 0.000 0.515 346 C N 0.229 119.512 119.300 -0.028 0.000 2.377 346 C HA 0.600 5.060 4.460 -0.000 0.000 0.341 346 C C 0.889 175.869 174.990 -0.017 0.000 1.304 346 C CA -0.372 58.642 59.018 -0.007 0.000 1.690 346 C CB -2.222 25.525 27.740 0.011 0.000 1.808 346 C HN 0.350 nan 8.230 nan 0.000 0.592 347 S N -0.158 115.510 115.700 -0.053 0.000 2.532 347 S HA 0.442 4.912 4.470 -0.000 0.000 0.301 347 S C 0.890 175.416 174.600 -0.124 0.000 1.083 347 S CA -0.389 57.764 58.200 -0.078 0.000 1.025 347 S CB 1.199 64.357 63.200 -0.069 0.000 1.056 347 S HN 0.530 nan 8.310 nan 0.000 0.494 348 Q N 2.373 122.075 119.800 -0.163 0.000 2.008 348 Q HA 0.171 4.511 4.340 -0.000 0.000 0.196 348 Q C 0.323 176.237 176.000 -0.144 0.000 0.973 348 Q CA 1.047 56.728 55.803 -0.203 0.000 0.826 348 Q CB -0.651 27.930 28.738 -0.262 0.000 0.894 348 Q HN 0.692 nan 8.270 nan 0.000 0.439 349 L N 4.679 125.835 121.223 -0.113 0.000 2.410 349 L HA 0.160 4.500 4.340 -0.000 0.000 0.273 349 L C -1.820 174.993 176.870 -0.095 0.000 1.144 349 L CA -1.580 53.209 54.840 -0.083 0.000 0.863 349 L CB -0.397 41.630 42.059 -0.053 0.000 1.140 349 L HN 0.049 nan 8.230 nan 0.000 0.463 350 P HA -0.102 nan 4.420 nan 0.000 0.267 350 P C -0.709 176.509 177.300 -0.136 0.000 1.201 350 P CA -0.286 62.725 63.100 -0.149 0.000 0.775 350 P CB 0.588 32.230 31.700 -0.096 0.000 0.854 351 Q N 2.445 122.073 119.800 -0.288 0.000 2.276 351 Q HA 0.063 4.403 4.340 -0.000 0.000 0.267 351 Q C 0.022 176.093 176.000 0.119 0.000 1.135 351 Q CA 0.281 55.992 55.803 -0.154 0.000 0.910 351 Q CB -0.549 27.925 28.738 -0.440 0.000 1.271 351 Q HN 0.259 nan 8.270 nan 0.000 0.417 352 N N 3.603 122.392 118.700 0.148 0.000 2.492 352 N HA 0.107 4.847 4.740 -0.000 0.000 0.260 352 N C -0.598 175.066 175.510 0.257 0.000 1.215 352 N CA 0.247 53.426 53.050 0.216 0.000 0.923 352 N CB 0.633 39.257 38.487 0.229 0.000 1.092 352 N HN 0.433 nan 8.380 nan 0.000 0.448 353 I N 1.296 122.003 120.570 0.228 0.000 2.785 353 I HA 0.199 4.369 4.170 -0.000 0.000 0.302 353 I C -0.630 175.565 176.117 0.129 0.000 1.069 353 I CA -0.573 60.821 61.300 0.155 0.000 1.045 353 I CB 1.896 39.985 38.000 0.149 0.000 1.236 353 I HN 0.237 nan 8.210 nan 0.000 0.429 354 Q N 5.352 125.161 119.800 0.015 0.000 2.337 354 Q HA 0.527 4.867 4.340 -0.000 0.000 0.264 354 Q C -1.676 174.166 176.000 -0.263 0.000 1.007 354 Q CA -0.239 55.521 55.803 -0.072 0.000 0.727 354 Q CB 2.082 30.730 28.738 -0.150 0.000 1.256 354 Q HN 0.390 nan 8.270 nan 0.000 0.467 355 F N 0.261 120.083 119.950 -0.214 0.000 2.591 355 F HA 0.347 4.874 4.527 -0.000 0.000 0.309 355 F C 0.459 176.202 175.800 -0.094 0.000 1.098 355 F CA -0.774 57.110 58.000 -0.193 0.000 0.937 355 F CB 1.887 40.731 39.000 -0.260 0.000 1.250 355 F HN 0.304 nan 8.300 nan 0.000 0.447 356 S N 1.516 117.341 115.700 0.207 0.000 2.592 356 S HA 0.325 4.794 4.470 -0.000 0.000 0.271 356 S C -2.283 172.595 174.600 0.463 0.000 1.326 356 S CA -1.088 57.287 58.200 0.291 0.000 1.024 356 S CB 1.389 64.683 63.200 0.155 0.000 0.921 356 S HN 0.387 nan 8.310 nan 0.000 0.527 357 P HA -0.057 nan 4.420 nan 0.000 0.226 357 P C 1.270 178.695 177.300 0.209 0.000 1.146 357 P CA 1.023 64.340 63.100 0.363 0.000 0.773 357 P CB -0.105 31.563 31.700 -0.053 0.000 0.772 358 S N -1.617 114.185 115.700 0.171 0.000 2.501 358 S HA 0.186 4.655 4.470 -0.000 0.000 0.220 358 S C 1.196 175.864 174.600 0.115 0.000 0.997 358 S CA -0.089 58.176 58.200 0.108 0.000 0.919 358 S CB -0.762 62.485 63.200 0.078 0.000 0.778 358 S HN 0.083 nan 8.310 nan 0.000 0.523 359 A N 2.654 125.574 122.820 0.167 0.000 2.515 359 A HA 0.283 4.602 4.320 -0.000 0.000 0.263 359 A C 0.449 178.084 177.584 0.085 0.000 1.096 359 A CA -0.233 51.905 52.037 0.170 0.000 0.769 359 A CB -0.159 19.044 19.000 0.339 0.000 1.040 359 A HN 0.563 nan 8.150 nan 0.000 0.505 360 K N 1.455 121.885 120.400 0.049 0.000 2.156 360 K HA 0.121 4.441 4.320 -0.000 0.000 0.242 360 K C 1.072 177.640 176.600 -0.054 0.000 1.033 360 K CA -0.495 55.792 56.287 -0.001 0.000 0.878 360 K CB 0.300 32.795 32.500 -0.009 0.000 1.057 360 K HN 0.562 nan 8.250 nan 0.000 0.505 361 L N 1.342 122.513 121.223 -0.087 0.000 2.156 361 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 361 L C 2.288 179.074 176.870 -0.139 0.000 1.095 361 L CA 1.557 56.314 54.840 -0.138 0.000 0.770 361 L CB -0.443 41.536 42.059 -0.134 0.000 0.914 361 L HN 0.565 nan 8.230 nan 0.000 0.439 362 Q N 0.339 120.069 119.800 -0.116 0.000 2.173 362 Q HA -0.291 4.049 4.340 -0.000 0.000 0.208 362 Q C 2.071 178.049 176.000 -0.037 0.000 0.989 362 Q CA 2.243 57.991 55.803 -0.092 0.000 0.872 362 Q CB -0.100 28.597 28.738 -0.068 0.000 0.909 362 Q HN 0.679 nan 8.270 nan 0.000 0.420 363 E N -1.030 119.164 120.200 -0.011 0.000 2.047 363 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 363 E C 2.043 178.669 176.600 0.043 0.000 0.987 363 E CA 1.280 57.729 56.400 0.082 0.000 0.799 363 E CB 0.099 29.925 29.700 0.210 0.000 0.752 363 E HN 0.173 nan 8.360 nan 0.000 0.449 364 V N 1.672 121.430 119.914 -0.260 0.000 2.453 364 V HA -0.263 3.856 4.120 -0.000 0.000 0.252 364 V C 2.366 178.374 176.094 -0.143 0.000 1.068 364 V CA 1.348 63.354 62.300 -0.491 0.000 1.070 364 V CB -0.537 30.871 31.823 -0.692 0.000 0.664 364 V HN 0.222 nan 8.190 nan 0.000 0.461 365 L N 0.408 121.581 121.223 -0.083 0.000 2.027 365 L HA -0.140 4.199 4.340 -0.000 0.000 0.206 365 L C 2.096 178.982 176.870 0.027 0.000 1.074 365 L CA 2.045 56.877 54.840 -0.012 0.000 0.745 365 L CB -0.767 41.311 42.059 0.031 0.000 0.898 365 L HN 0.272 nan 8.230 nan 0.000 0.433 366 D N -1.836 118.600 120.400 0.061 0.000 2.269 366 D HA -0.202 4.437 4.640 -0.000 0.000 0.208 366 D C 1.824 178.205 176.300 0.133 0.000 0.963 366 D CA 0.942 54.992 54.000 0.084 0.000 0.864 366 D CB -0.037 40.816 40.800 0.089 0.000 0.936 366 D HN 0.470 nan 8.370 nan 0.000 0.505 367 Y N 1.818 122.162 120.300 0.073 0.000 2.109 367 Y HA -0.134 4.416 4.550 -0.000 0.000 0.285 367 Y C 2.127 178.061 175.900 0.056 0.000 1.131 367 Y CA 1.256 59.422 58.100 0.109 0.000 1.121 367 Y CB -0.661 37.936 38.460 0.228 0.000 0.987 367 Y HN -0.141 nan 8.280 nan 0.000 0.495 368 L N -0.507 120.600 121.223 -0.192 0.000 2.127 368 L HA -0.241 4.098 4.340 -0.000 0.000 0.211 368 L C 2.203 178.980 176.870 -0.155 0.000 1.089 368 L CA 1.862 56.539 54.840 -0.272 0.000 0.757 368 L CB -0.930 41.028 42.059 -0.169 0.000 0.899 368 L HN 0.287 nan 8.230 nan 0.000 0.434 369 T N -0.855 113.653 114.554 -0.076 0.000 2.894 369 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 369 T C 1.515 176.193 174.700 -0.036 0.000 1.043 369 T CA 1.016 63.094 62.100 -0.036 0.000 1.141 369 T CB -0.054 68.813 68.868 -0.000 0.000 0.873 369 T HN 0.323 nan 8.240 nan 0.000 0.449 370 N N 1.116 119.798 118.700 -0.030 0.000 2.280 370 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 370 N C 0.540 176.033 175.510 -0.028 0.000 1.109 370 N CA 0.049 53.092 53.050 -0.011 0.000 0.855 370 N CB 0.235 38.737 38.487 0.024 0.000 0.974 370 N HN 0.195 nan 8.380 nan 0.000 0.482 371 S N 1.239 116.871 115.700 -0.113 0.000 2.519 371 S HA 0.261 4.731 4.470 -0.000 0.000 0.320 371 S C 1.487 176.049 174.600 -0.063 0.000 1.179 371 S CA -0.287 57.838 58.200 -0.125 0.000 1.173 371 S CB 0.135 63.079 63.200 -0.426 0.000 1.224 371 S HN 0.333 nan 8.310 nan 0.000 0.542 372 A N 4.563 127.379 122.820 -0.007 0.000 2.067 372 A HA -0.146 4.174 4.320 -0.000 0.000 0.224 372 A C 2.482 180.075 177.584 0.015 0.000 1.172 372 A CA 2.261 54.305 52.037 0.012 0.000 0.662 372 A CB -1.206 17.810 19.000 0.026 0.000 0.814 372 A HN 0.923 nan 8.150 nan 0.000 0.468 373 S N -1.227 114.477 115.700 0.006 0.000 2.406 373 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 373 S C 1.141 175.747 174.600 0.009 0.000 1.020 373 S CA 1.456 59.667 58.200 0.017 0.000 0.965 373 S CB -0.244 62.978 63.200 0.038 0.000 0.798 373 S HN 0.960 nan 8.310 nan 0.000 0.488 374 L N 0.577 121.785 121.223 -0.024 0.000 3.519 374 L HA 0.425 4.764 4.340 -0.000 0.000 0.323 374 L C -0.024 176.835 176.870 -0.018 0.000 1.289 374 L CA -0.656 54.179 54.840 -0.009 0.000 1.039 374 L CB -0.957 41.108 42.059 0.011 0.000 1.438 374 L HN 0.176 nan 8.230 nan 0.000 0.619 375 Q N 1.357 121.140 119.800 -0.029 0.000 3.520 375 Q HA -0.007 4.333 4.340 -0.000 0.000 0.395 375 Q C -0.700 175.297 176.000 -0.005 0.000 1.035 375 Q CA 1.260 57.049 55.803 -0.023 0.000 1.260 375 Q CB -0.233 28.504 28.738 -0.002 0.000 1.061 375 Q HN 0.562 nan 8.270 nan 0.000 0.469 376 M N 2.456 122.049 119.600 -0.012 0.000 2.393 376 M HA 0.229 4.709 4.480 -0.000 0.000 0.316 376 M C 0.541 176.843 176.300 0.002 0.000 1.087 376 M CA -0.949 54.354 55.300 0.004 0.000 0.937 376 M CB 1.985 34.590 32.600 0.007 0.000 1.668 376 M HN 0.611 nan 8.290 nan 0.000 0.438 377 K N 1.872 122.277 120.400 0.008 0.000 1.971 377 K HA -0.070 4.250 4.320 -0.000 0.000 0.221 377 K C 0.454 177.055 176.600 0.002 0.000 1.050 377 K CA 1.728 58.017 56.287 0.003 0.000 0.967 377 K CB -0.006 32.497 32.500 0.005 0.000 0.733 377 K HN 0.569 nan 8.250 nan 0.000 0.445 378 S N 1.044 116.743 115.700 -0.001 0.000 2.381 378 S HA 0.391 4.861 4.470 -0.000 0.000 0.193 378 S C -2.824 171.763 174.600 -0.023 0.000 1.287 378 S CA -1.593 56.602 58.200 -0.010 0.000 1.199 378 S CB 0.816 64.004 63.200 -0.020 0.000 1.214 378 S HN 0.196 nan 8.310 nan 0.000 0.444 379 P HA 0.521 nan 4.420 nan 0.000 0.275 379 P C -0.975 176.286 177.300 -0.065 0.000 1.270 379 P CA -0.501 62.586 63.100 -0.022 0.000 0.791 379 P CB 0.700 32.391 31.700 -0.014 0.000 1.089 380 A N 0.816 123.602 122.820 -0.055 0.000 2.547 380 A HA 0.558 4.878 4.320 -0.000 0.000 0.279 380 A C -0.305 177.255 177.584 -0.040 0.000 1.088 380 A CA -0.635 51.347 52.037 -0.092 0.000 0.796 380 A CB 0.086 19.033 19.000 -0.089 0.000 1.308 380 A HN 0.353 nan 8.150 nan 0.000 0.415 381 I N 2.285 122.841 120.570 -0.024 0.000 2.440 381 I HA 0.695 4.865 4.170 -0.000 0.000 0.294 381 I C 0.624 176.746 176.117 0.008 0.000 0.995 381 I CA -0.195 61.100 61.300 -0.009 0.000 1.306 381 I CB 1.953 39.940 38.000 -0.022 0.000 1.407 381 I HN 0.741 nan 8.210 nan 0.000 0.501 382 T N 1.830 116.390 114.554 0.011 0.000 2.802 382 T HA 0.865 5.214 4.350 -0.000 0.000 0.311 382 T C -0.960 173.752 174.700 0.020 0.000 1.405 382 T CA -0.827 61.283 62.100 0.017 0.000 1.016 382 T CB 1.974 70.851 68.868 0.015 0.000 1.352 382 T HN 0.947 nan 8.240 nan 0.000 0.498 383 A N 0.290 123.122 122.820 0.020 0.000 2.599 383 A HA 0.816 5.135 4.320 -0.000 0.000 0.290 383 A C -0.191 177.405 177.584 0.020 0.000 1.101 383 A CA -0.495 51.554 52.037 0.021 0.000 0.674 383 A CB 1.324 20.335 19.000 0.018 0.000 1.277 383 A HN 1.288 nan 8.150 nan 0.000 0.419 384 T N 1.804 116.370 114.554 0.020 0.000 3.176 384 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 384 T C 0.924 175.635 174.700 0.018 0.000 1.115 384 T CA -0.342 61.768 62.100 0.018 0.000 1.027 384 T CB -1.194 67.684 68.868 0.017 0.000 1.063 384 T HN 0.443 nan 8.240 nan 0.000 0.669 385 L N 4.526 125.760 121.223 0.018 0.000 1.961 385 L HA 0.164 4.504 4.340 -0.000 0.000 0.210 385 L C 2.631 179.511 176.870 0.016 0.000 1.072 385 L CA 2.551 57.402 54.840 0.018 0.000 0.749 385 L CB -0.918 41.151 42.059 0.017 0.000 0.889 385 L HN 0.785 nan 8.230 nan 0.000 0.432 386 E N -2.536 117.672 120.200 0.013 0.000 2.759 386 E HA 0.502 4.851 4.350 -0.000 0.000 0.220 386 E C 1.143 177.749 176.600 0.010 0.000 0.974 386 E CA 0.755 57.162 56.400 0.011 0.000 1.148 386 E CB 0.250 29.956 29.700 0.010 0.000 1.059 386 E HN 0.514 nan 8.360 nan 0.000 0.493 387 G N 0.829 109.636 108.800 0.011 0.000 2.705 387 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.193 387 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.193 387 G C 0.526 175.432 174.900 0.010 0.000 1.015 387 G CA 0.022 45.129 45.100 0.010 0.000 0.743 387 G HN 0.854 nan 8.290 nan 0.000 0.476 388 K N 0.906 121.312 120.400 0.010 0.000 2.244 388 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 388 K C -0.568 176.039 176.600 0.012 0.000 0.951 388 K CA -0.835 55.458 56.287 0.010 0.000 0.826 388 K CB 1.495 34.001 32.500 0.010 0.000 1.108 388 K HN 0.188 nan 8.250 nan 0.000 0.433 389 N N 2.644 121.351 118.700 0.012 0.000 2.497 389 N HA 0.082 4.822 4.740 -0.000 0.000 0.271 389 N C -0.807 174.711 175.510 0.014 0.000 1.142 389 N CA -0.452 52.606 53.050 0.013 0.000 0.965 389 N CB 0.919 39.414 38.487 0.013 0.000 1.077 389 N HN 0.422 nan 8.380 nan 0.000 0.462 390 R N 1.081 121.590 120.500 0.016 0.000 2.711 390 R HA 0.255 4.594 4.340 -0.000 0.000 0.284 390 R C -0.858 175.454 176.300 0.020 0.000 0.968 390 R CA -0.543 55.568 56.100 0.017 0.000 0.924 390 R CB 1.249 31.560 30.300 0.019 0.000 1.162 390 R HN 0.392 nan 8.270 nan 0.000 0.465 391 T N 5.868 120.435 114.554 0.021 0.000 3.455 391 T HA 0.133 4.483 4.350 -0.000 0.000 0.286 391 T C 1.700 176.429 174.700 0.049 0.000 1.157 391 T CA -0.143 61.971 62.100 0.023 0.000 1.090 391 T CB -0.089 68.786 68.868 0.011 0.000 1.112 391 T HN 0.497 nan 8.240 nan 0.000 0.779 392 L N 1.595 122.848 121.223 0.049 0.000 2.137 392 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 392 L C 0.555 177.523 176.870 0.162 0.000 1.085 392 L CA 1.509 56.390 54.840 0.068 0.000 0.760 392 L CB -0.339 41.742 42.059 0.037 0.000 0.893 392 L HN 0.606 nan 8.230 nan 0.000 0.434 393 Y N -1.291 118.993 120.300 -0.027 0.000 2.527 393 Y HA 0.504 5.054 4.550 -0.000 0.000 0.328 393 Y C -1.764 174.124 175.900 -0.020 0.000 1.216 393 Y CA -1.785 56.300 58.100 -0.025 0.000 1.152 393 Y CB 0.791 39.230 38.460 -0.035 0.000 1.342 393 Y HN -0.176 nan 8.280 nan 0.000 0.465 394 L N 4.522 125.338 121.223 -0.678 0.000 2.466 394 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 394 L C -0.554 175.900 176.870 -0.693 0.000 0.973 394 L CA -0.069 54.428 54.840 -0.571 0.000 0.826 394 L CB 2.438 44.356 42.059 -0.234 0.000 1.372 394 L HN 0.787 nan 8.230 nan 0.000 0.409 395 Q N 0.383 119.909 119.800 -0.456 0.000 2.127 395 Q HA 0.208 4.548 4.340 -0.000 0.000 0.222 395 Q C 0.308 176.222 176.000 -0.143 0.000 0.794 395 Q CA 0.396 56.026 55.803 -0.288 0.000 1.010 395 Q CB 0.694 29.286 28.738 -0.243 0.000 1.170 395 Q HN 0.898 nan 8.270 nan 0.000 0.479 396 S N -0.667 114.957 115.700 -0.127 0.000 2.387 396 S HA 0.031 4.500 4.470 -0.000 0.000 0.226 396 S C 0.534 175.101 174.600 -0.056 0.000 1.026 396 S CA 0.499 58.655 58.200 -0.073 0.000 0.972 396 S CB 0.453 63.618 63.200 -0.059 0.000 0.814 396 S HN 0.152 nan 8.310 nan 0.000 0.477 397 V N 2.242 122.120 119.914 -0.060 0.000 2.531 397 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 397 V C 1.206 177.280 176.094 -0.032 0.000 1.034 397 V CA -0.560 61.717 62.300 -0.039 0.000 0.865 397 V CB 1.501 33.306 31.823 -0.031 0.000 0.995 397 V HN 0.431 nan 8.190 nan 0.000 0.424 398 T N 0.010 114.553 114.554 -0.018 0.000 2.822 398 T HA -0.222 4.127 4.350 -0.000 0.000 0.270 398 T C 1.972 176.672 174.700 0.001 0.000 1.064 398 T CA 1.928 64.025 62.100 -0.005 0.000 1.131 398 T CB -0.076 68.792 68.868 0.000 0.000 0.858 398 T HN 0.581 nan 8.240 nan 0.000 0.483 399 S N 1.737 117.434 115.700 -0.005 0.000 2.404 399 S HA -0.104 4.365 4.470 -0.000 0.000 0.216 399 S C 1.841 176.445 174.600 0.005 0.000 1.039 399 S CA 1.485 59.685 58.200 0.000 0.000 1.062 399 S CB -0.611 62.586 63.200 -0.004 0.000 1.046 399 S HN 0.466 nan 8.310 nan 0.000 0.415 400 I N 2.416 122.983 120.570 -0.004 0.000 2.423 400 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 400 I C 2.328 178.457 176.117 0.019 0.000 1.151 400 I CA 1.498 62.799 61.300 0.001 0.000 1.421 400 I CB -0.941 37.046 38.000 -0.021 0.000 1.079 400 I HN 0.462 nan 8.210 nan 0.000 0.431 401 E N 1.925 122.129 120.200 0.006 0.000 2.026 401 E HA -0.304 4.046 4.350 -0.000 0.000 0.206 401 E C 1.952 178.628 176.600 0.127 0.000 1.028 401 E CA 2.312 58.744 56.400 0.053 0.000 0.845 401 E CB -0.452 29.269 29.700 0.034 0.000 0.772 401 E HN 0.596 nan 8.360 nan 0.000 0.462 402 E N -0.155 120.090 120.200 0.076 0.000 2.077 402 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 402 E C 2.217 178.854 176.600 0.062 0.000 0.989 402 E CA 1.166 57.605 56.400 0.064 0.000 0.800 402 E CB -0.236 29.487 29.700 0.039 0.000 0.746 402 E HN 0.223 nan 8.360 nan 0.000 0.452 403 R N 0.292 120.825 120.500 0.055 0.000 2.395 403 R HA -0.056 4.284 4.340 -0.000 0.000 0.203 403 R C 1.312 177.652 176.300 0.067 0.000 1.076 403 R CA 1.440 57.568 56.100 0.047 0.000 1.059 403 R CB -0.118 30.203 30.300 0.034 0.000 0.860 403 R HN 0.339 nan 8.270 nan 0.000 0.476 404 T N -5.203 109.416 114.554 0.109 0.000 3.211 404 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 404 T C 1.541 176.291 174.700 0.084 0.000 0.880 404 T CA -0.478 61.707 62.100 0.141 0.000 0.903 404 T CB -0.158 68.875 68.868 0.275 0.000 1.264 404 T HN 0.032 nan 8.240 nan 0.000 0.532 405 R N 2.240 122.805 120.500 0.108 0.000 2.224 405 R HA -0.181 4.158 4.340 -0.000 0.000 0.251 405 R C -1.081 175.132 176.300 -0.146 0.000 1.123 405 R CA 2.858 58.922 56.100 -0.061 0.000 0.944 405 R CB -1.625 28.691 30.300 0.026 0.000 0.910 405 R HN 0.325 nan 8.270 nan 0.000 0.440 406 P HA -0.124 nan 4.420 nan 0.000 0.218 406 P C 0.206 177.454 177.300 -0.088 0.000 1.146 406 P CA 1.394 64.455 63.100 -0.064 0.000 0.820 406 P CB -0.272 31.410 31.700 -0.029 0.000 0.778 407 N N -0.824 117.816 118.700 -0.100 0.000 2.585 407 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 407 N C 1.364 176.777 175.510 -0.162 0.000 1.102 407 N CA 0.740 53.731 53.050 -0.100 0.000 0.920 407 N CB -0.411 38.039 38.487 -0.061 0.000 0.963 407 N HN 0.305 nan 8.380 nan 0.000 0.447 408 L N -0.154 120.924 121.223 -0.242 0.000 2.478 408 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 408 L C 1.755 178.542 176.870 -0.138 0.000 1.140 408 L CA 0.427 55.112 54.840 -0.259 0.000 0.842 408 L CB 0.051 41.910 42.059 -0.333 0.000 0.953 408 L HN 0.052 nan 8.230 nan 0.000 0.452 409 S N -1.008 114.631 115.700 -0.101 0.000 2.527 409 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 409 S C 1.171 175.746 174.600 -0.041 0.000 1.046 409 S CA 0.252 58.417 58.200 -0.058 0.000 0.929 409 S CB -0.071 63.102 63.200 -0.046 0.000 0.851 409 S HN 0.351 nan 8.310 nan 0.000 0.565 410 K N 3.421 123.796 120.400 -0.041 0.000 2.543 410 K HA 0.215 4.535 4.320 -0.000 0.000 0.279 410 K C 0.563 177.153 176.600 -0.017 0.000 1.001 410 K CA 0.615 56.888 56.287 -0.023 0.000 1.088 410 K CB -1.338 31.149 32.500 -0.022 0.000 0.863 410 K HN 0.554 nan 8.250 nan 0.000 0.488 411 T N -0.915 113.641 114.554 0.004 0.000 2.652 411 T HA 0.278 4.627 4.350 -0.000 0.000 0.319 411 T C 1.206 175.931 174.700 0.042 0.000 1.029 411 T CA -0.187 61.929 62.100 0.027 0.000 0.990 411 T CB 0.305 69.200 68.868 0.045 0.000 1.098 411 T HN 0.458 nan 8.240 nan 0.000 0.520 412 L N -0.162 121.119 121.223 0.097 0.000 2.660 412 L HA 0.287 4.627 4.340 -0.000 0.000 0.238 412 L C 1.885 178.871 176.870 0.194 0.000 1.161 412 L CA 0.368 55.304 54.840 0.161 0.000 0.937 412 L CB -0.545 41.668 42.059 0.256 0.000 1.122 412 L HN 0.613 nan 8.230 nan 0.000 0.435 413 K N 0.312 120.766 120.400 0.089 0.000 2.511 413 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 413 K C 1.614 178.220 176.600 0.010 0.000 1.301 413 K CA 0.322 56.622 56.287 0.022 0.000 0.967 413 K CB 0.568 33.058 32.500 -0.016 0.000 1.109 413 K HN 0.129 nan 8.250 nan 0.000 0.561 414 E N -0.062 120.147 120.200 0.016 0.000 2.385 414 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 414 E C 0.343 176.947 176.600 0.007 0.000 1.013 414 E CA 0.438 56.842 56.400 0.006 0.000 0.866 414 E CB 0.271 29.972 29.700 0.002 0.000 0.832 414 E HN 0.212 nan 8.360 nan 0.000 0.500 415 L N 0.542 121.775 121.223 0.015 0.000 2.928 415 L HA 0.355 4.695 4.340 -0.000 0.000 0.246 415 L C 0.637 177.522 176.870 0.024 0.000 1.239 415 L CA -0.071 54.778 54.840 0.015 0.000 1.035 415 L CB 0.606 42.671 42.059 0.009 0.000 1.360 415 L HN 0.228 nan 8.230 nan 0.000 0.529 416 G N 1.466 110.279 108.800 0.022 0.000 2.369 416 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.286 416 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.286 416 G C -0.148 174.778 174.900 0.043 0.000 0.938 416 G CA -0.020 45.092 45.100 0.021 0.000 1.271 416 G HN 0.134 nan 8.290 nan 0.000 0.488 417 L N 0.992 122.264 121.223 0.081 0.000 2.275 417 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 417 L C 0.825 177.791 176.870 0.158 0.000 1.046 417 L CA -0.754 54.177 54.840 0.153 0.000 0.805 417 L CB 1.591 43.807 42.059 0.263 0.000 1.193 417 L HN 0.391 nan 8.230 nan 0.000 0.426 418 V N 0.308 120.307 119.914 0.141 0.000 2.350 418 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 418 V C 0.272 176.499 176.094 0.221 0.000 1.028 418 V CA -1.094 61.272 62.300 0.110 0.000 0.860 418 V CB 1.467 33.324 31.823 0.057 0.000 0.990 418 V HN 0.736 nan 8.190 nan 0.000 0.453 419 D N 3.876 124.446 120.400 0.283 0.000 2.487 419 D HA 0.299 4.939 4.640 -0.000 0.000 0.243 419 D C 1.229 177.638 176.300 0.181 0.000 1.154 419 D CA 1.991 56.231 54.000 0.401 0.000 0.876 419 D CB 1.082 42.124 40.800 0.403 0.000 1.161 419 D HN 1.352 nan 8.370 nan 0.000 0.478 420 G N 3.242 112.097 108.800 0.092 0.000 2.218 420 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 420 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 420 G C 0.367 175.264 174.900 -0.005 0.000 0.994 420 G CA 0.498 45.616 45.100 0.031 0.000 0.637 420 G HN 0.658 nan 8.290 nan 0.000 0.505 421 Q N 0.678 120.480 119.800 0.004 0.000 2.204 421 Q HA 0.831 5.171 4.340 -0.000 0.000 0.175 421 Q C 0.212 176.204 176.000 -0.014 0.000 1.020 421 Q CA -0.669 55.136 55.803 0.003 0.000 1.078 421 Q CB 0.648 29.400 28.738 0.024 0.000 1.228 421 Q HN 0.418 nan 8.270 nan 0.000 0.550 422 E N -0.510 119.693 120.200 0.006 0.000 2.243 422 E HA 0.601 4.951 4.350 -0.000 0.000 0.260 422 E C -0.857 175.767 176.600 0.039 0.000 0.985 422 E CA -0.781 55.632 56.400 0.022 0.000 0.858 422 E CB 1.365 31.079 29.700 0.023 0.000 1.210 422 E HN 0.332 nan 8.360 nan 0.000 0.411 423 L N 0.750 122.026 121.223 0.087 0.000 2.408 423 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 423 L C -1.080 175.888 176.870 0.163 0.000 0.986 423 L CA -0.717 54.183 54.840 0.100 0.000 0.820 423 L CB 2.028 44.136 42.059 0.081 0.000 1.303 423 L HN 0.570 nan 8.230 nan 0.000 0.411 424 A N 3.506 126.392 122.820 0.109 0.000 2.318 424 A HA 0.849 5.169 4.320 -0.000 0.000 0.324 424 A C -1.035 176.618 177.584 0.114 0.000 1.170 424 A CA -0.474 51.630 52.037 0.112 0.000 0.810 424 A CB 1.425 20.460 19.000 0.059 0.000 1.198 424 A HN 0.371 nan 8.150 nan 0.000 0.484 425 V N 1.030 121.042 119.914 0.164 0.000 2.656 425 V HA 0.816 4.936 4.120 -0.000 0.000 0.307 425 V C 0.159 176.309 176.094 0.093 0.000 1.051 425 V CA -0.340 62.040 62.300 0.133 0.000 0.893 425 V CB 1.691 33.651 31.823 0.228 0.000 0.999 425 V HN 1.328 nan 8.190 nan 0.000 0.426 426 A N 2.633 125.483 122.820 0.049 0.000 2.371 426 A HA 0.836 5.156 4.320 -0.000 0.000 0.311 426 A C -1.157 176.444 177.584 0.029 0.000 1.068 426 A CA -0.443 51.614 52.037 0.033 0.000 0.744 426 A CB 1.599 20.612 19.000 0.020 0.000 1.239 426 A HN 0.787 nan 8.150 nan 0.000 0.435 427 D N 1.330 121.753 120.400 0.038 0.000 2.547 427 D HA 0.367 5.007 4.640 -0.000 0.000 0.231 427 D C 0.840 177.184 176.300 0.072 0.000 1.099 427 D CA -0.430 53.595 54.000 0.042 0.000 0.901 427 D CB 2.560 43.386 40.800 0.044 0.000 1.478 427 D HN 0.152 nan 8.370 nan 0.000 0.471 428 V N 1.393 121.349 119.914 0.070 0.000 2.720 428 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 428 V C 2.307 178.510 176.094 0.182 0.000 1.082 428 V CA 2.013 64.376 62.300 0.105 0.000 1.101 428 V CB -0.597 31.255 31.823 0.049 0.000 0.693 428 V HN 0.690 nan 8.190 nan 0.000 0.479 429 T N -0.839 113.794 114.554 0.133 0.000 3.085 429 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 429 T C 0.623 175.410 174.700 0.144 0.000 1.127 429 T CA 1.220 63.408 62.100 0.147 0.000 1.103 429 T CB -0.191 68.724 68.868 0.078 0.000 0.921 429 T HN 0.576 nan 8.240 nan 0.000 0.510 430 T N 1.587 116.184 114.554 0.072 0.000 2.993 430 T HA 0.378 4.727 4.350 -0.000 0.000 0.312 430 T C -2.424 172.133 174.700 -0.238 0.000 1.115 430 T CA -0.953 61.062 62.100 -0.142 0.000 1.027 430 T CB 2.093 70.899 68.868 -0.103 0.000 1.116 430 T HN -0.244 nan 8.240 nan 0.000 0.464 431 P HA -0.046 nan 4.420 nan 0.000 0.218 431 P C 0.486 177.665 177.300 -0.201 0.000 1.149 431 P CA 1.046 63.881 63.100 -0.441 0.000 0.817 431 P CB 0.253 31.476 31.700 -0.794 0.000 0.785 432 Q N -0.957 118.723 119.800 -0.199 0.000 2.414 432 Q HA 0.280 4.619 4.340 -0.000 0.000 0.206 432 Q C -0.208 175.759 176.000 -0.056 0.000 1.058 432 Q CA 0.306 56.042 55.803 -0.111 0.000 1.025 432 Q CB 0.138 28.809 28.738 -0.112 0.000 1.196 432 Q HN -0.080 nan 8.270 nan 0.000 0.586 433 T N 0.821 115.353 114.554 -0.037 0.000 2.815 433 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 433 T C -0.987 173.703 174.700 -0.018 0.000 1.000 433 T CA -0.478 61.618 62.100 -0.005 0.000 0.958 433 T CB 1.146 70.016 68.868 0.004 0.000 0.944 433 T HN 0.322 nan 8.240 nan 0.000 0.442 434 V N 6.309 126.225 119.914 0.004 0.000 2.465 434 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 434 V C -0.374 175.663 176.094 -0.095 0.000 1.045 434 V CA -0.621 61.628 62.300 -0.086 0.000 0.938 434 V CB 0.439 32.199 31.823 -0.104 0.000 0.986 434 V HN 0.739 nan 8.190 nan 0.000 0.467 435 L N 7.036 128.117 121.223 -0.238 0.000 2.379 435 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 435 L C -0.969 175.646 176.870 -0.425 0.000 1.084 435 L CA -0.256 54.489 54.840 -0.159 0.000 0.802 435 L CB 1.302 43.301 42.059 -0.100 0.000 1.175 435 L HN 0.540 nan 8.230 nan 0.000 0.448 436 F N 0.516 120.464 119.950 -0.004 0.000 2.569 436 F HA 0.410 4.937 4.527 -0.000 0.000 0.312 436 F C -0.126 175.650 175.800 -0.041 0.000 1.109 436 F CA -0.882 57.118 58.000 0.001 0.000 0.919 436 F CB 1.784 40.795 39.000 0.019 0.000 1.211 436 F HN 0.199 nan 8.300 nan 0.000 0.446 437 K N 3.324 123.783 120.400 0.097 0.000 2.299 437 K HA 0.384 4.703 4.320 -0.000 0.000 0.268 437 K C -0.753 175.693 176.600 -0.257 0.000 1.075 437 K CA -0.845 55.400 56.287 -0.070 0.000 0.936 437 K CB 1.348 33.811 32.500 -0.062 0.000 1.228 437 K HN 0.464 nan 8.250 nan 0.000 0.454 438 L N 3.697 124.767 121.223 -0.255 0.000 2.483 438 L HA 0.023 4.362 4.340 -0.000 0.000 0.276 438 L C -0.578 175.956 176.870 -0.559 0.000 1.213 438 L CA 0.915 55.564 54.840 -0.318 0.000 0.843 438 L CB 0.159 42.068 42.059 -0.250 0.000 1.107 438 L HN 0.563 nan 8.230 nan 0.000 0.487 439 H N 4.935 123.936 119.070 -0.114 0.000 3.224 439 H HA 0.251 4.807 4.556 -0.000 0.000 0.331 439 H C -1.255 174.026 175.328 -0.077 0.000 1.002 439 H CA -0.541 55.490 56.048 -0.027 0.000 1.473 439 H CB 0.491 30.259 29.762 0.009 0.000 1.830 439 H HN 0.395 nan 8.280 nan 0.000 0.485 440 F N 2.113 122.158 119.950 0.159 0.000 2.445 440 F HA 0.178 4.704 4.527 -0.000 0.000 0.359 440 F C 1.520 177.367 175.800 0.077 0.000 1.101 440 F CA -0.265 57.801 58.000 0.109 0.000 1.177 440 F CB 1.170 40.216 39.000 0.077 0.000 1.110 440 F HN 0.385 nan 8.300 nan 0.000 0.522 441 T N -1.427 113.239 114.554 0.186 0.000 3.293 441 T HA 0.463 4.812 4.350 -0.000 0.000 0.276 441 T C -0.008 174.737 174.700 0.075 0.000 1.003 441 T CA -0.357 61.801 62.100 0.097 0.000 0.916 441 T CB 0.032 68.914 68.868 0.024 0.000 1.134 441 T HN 0.520 nan 8.240 nan 0.000 0.530 442 S N 0.000 115.769 115.700 0.116 0.000 2.498 442 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 442 S CA 0.000 58.247 58.200 0.079 0.000 1.107 442 S CB 0.000 63.236 63.200 0.061 0.000 0.593 442 S HN 0.000 nan 8.310 nan 0.000 0.517