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 1vj0_1_B DATA FIRST_RESID 4 DATA SEQUENCE LKAHAMVLEK FNQPLVYKEF EISDIPRGSI LVEILSAGVC GSDVHMFRGE DATA SEQUENCE DPRVPLPIIL GHEGAGRVVE VNGEKRDLNG ELLKPGDLIV WNRGITCGEC DATA SEQUENCE YWCKVSKEPY LCPNRKVYGI NRGCSEYPHL RGCYSSHIVL DPETDVLKVS DATA SEQUENCE EKDDLDVLAM AMCSGATAYH AFDEYPESFA GKTVVIQGAG PLGLFGVVIA DATA SEQUENCE RSLGAENVIV IAGSPNRLKL AEEIGADLTL NRRETSVEER RKAIMDITHG DATA SEQUENCE RGADFILEAT GDSRALLEGS ELLRRGGFYS VAGVAVPQDP VPFKVYEWLV DATA SEQUENCE LKNATFKGIW VSDTSHFVKT VSITSRNYQL LSKLITHRLP LKEANKALEL DATA SEQUENCE MESREALKVI LYPE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 4 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 5 K N 4.145 124.557 120.400 0.020 0.000 2.268 5 K HA 0.752 5.072 4.320 -0.001 0.000 0.276 5 K C -0.251 176.419 176.600 0.116 0.000 1.080 5 K CA -0.044 56.290 56.287 0.079 0.000 0.910 5 K CB 1.607 34.166 32.500 0.097 0.000 1.163 5 K HN 0.585 nan 8.250 nan 0.000 0.465 6 A N 3.082 125.985 122.820 0.138 0.000 2.281 6 A HA 0.522 4.842 4.320 -0.001 0.000 0.329 6 A C -0.663 177.097 177.584 0.292 0.000 1.122 6 A CA -0.631 51.530 52.037 0.206 0.000 0.850 6 A CB 0.482 19.561 19.000 0.131 0.000 1.207 6 A HN 0.871 nan 8.150 nan 0.000 0.495 7 H N -1.233 117.952 119.070 0.191 0.000 2.928 7 H HA 0.855 5.410 4.556 -0.001 0.000 0.371 7 H C -0.889 174.498 175.328 0.098 0.000 1.186 7 H CA -0.480 55.610 56.048 0.071 0.000 1.134 7 H CB 1.575 31.306 29.762 -0.052 0.000 1.824 7 H HN 1.059 nan 8.280 nan 0.000 0.554 8 A N 2.179 125.058 122.820 0.098 0.000 2.609 8 A HA 0.538 4.857 4.320 -0.001 0.000 0.291 8 A C -1.123 176.547 177.584 0.143 0.000 1.096 8 A CA -1.003 51.102 52.037 0.113 0.000 0.684 8 A CB 2.005 21.084 19.000 0.133 0.000 1.282 8 A HN 0.522 nan 8.150 nan 0.000 0.412 9 M N 2.104 121.822 119.600 0.197 0.000 2.061 9 M HA 0.386 4.865 4.480 -0.001 0.000 0.346 9 M C -0.755 175.679 176.300 0.224 0.000 1.112 9 M CA -0.405 55.027 55.300 0.220 0.000 1.021 9 M CB 0.405 33.142 32.600 0.228 0.000 1.530 9 M HN 0.363 nan 8.290 nan 0.000 0.437 10 V N 4.694 124.718 119.914 0.184 0.000 2.483 10 V HA 0.379 4.499 4.120 -0.001 0.000 0.295 10 V C -0.248 175.932 176.094 0.143 0.000 1.035 10 V CA -0.953 61.442 62.300 0.158 0.000 0.896 10 V CB 2.142 34.055 31.823 0.150 0.000 0.986 10 V HN 0.679 nan 8.190 nan 0.000 0.447 11 L N 4.585 125.881 121.223 0.123 0.000 2.283 11 L HA 0.370 4.710 4.340 -0.001 0.000 0.287 11 L C 0.932 177.793 176.870 -0.015 0.000 1.073 11 L CA 0.885 55.777 54.840 0.086 0.000 0.822 11 L CB 0.424 42.544 42.059 0.102 0.000 1.186 11 L HN 0.754 nan 8.230 nan 0.000 0.436 12 E N 3.401 123.577 120.200 -0.039 0.000 2.244 12 E HA 0.148 4.497 4.350 -0.001 0.000 0.196 12 E C -0.289 176.198 176.600 -0.188 0.000 0.939 12 E CA 0.324 56.672 56.400 -0.086 0.000 0.884 12 E CB 0.592 30.271 29.700 -0.034 0.000 0.850 12 E HN 0.514 nan 8.360 nan 0.000 0.481 13 K N 0.874 121.151 120.400 -0.205 0.000 2.468 13 K HA 0.312 4.631 4.320 -0.001 0.000 0.252 13 K C -1.123 175.291 176.600 -0.310 0.000 0.932 13 K CA -0.699 55.423 56.287 -0.274 0.000 0.794 13 K CB 1.762 34.184 32.500 -0.130 0.000 1.241 13 K HN -0.179 nan 8.250 nan 0.000 0.428 14 F N 2.407 122.256 119.950 -0.170 0.000 2.563 14 F HA -0.013 4.513 4.527 -0.001 0.000 0.363 14 F C 1.428 176.999 175.800 -0.382 0.000 1.123 14 F CA 0.196 58.011 58.000 -0.307 0.000 1.307 14 F CB 0.008 38.895 39.000 -0.188 0.000 1.115 14 F HN 0.678 nan 8.300 nan 0.000 0.592 15 N N -0.475 117.911 118.700 -0.522 0.000 2.815 15 N HA -0.222 4.517 4.740 -0.001 0.000 0.247 15 N C -0.428 174.986 175.510 -0.159 0.000 1.030 15 N CA 0.798 53.605 53.050 -0.406 0.000 0.881 15 N CB -0.631 37.813 38.487 -0.071 0.000 1.134 15 N HN 0.557 nan 8.380 nan 0.000 0.582 16 Q N 0.131 119.824 119.800 -0.179 0.000 2.309 16 Q HA 0.505 4.844 4.340 -0.001 0.000 0.264 16 Q C -2.347 173.790 176.000 0.229 0.000 1.008 16 Q CA -1.643 54.193 55.803 0.055 0.000 0.853 16 Q CB 1.333 30.079 28.738 0.013 0.000 1.314 16 Q HN 0.022 nan 8.270 nan 0.000 0.448 17 P HA 0.031 nan 4.420 nan 0.000 0.267 17 P C -0.209 177.259 177.300 0.280 0.000 1.200 17 P CA 0.000 63.299 63.100 0.332 0.000 0.772 17 P CB 0.445 32.251 31.700 0.176 0.000 0.855 18 L N 2.040 123.446 121.223 0.306 0.000 2.485 18 L HA 0.148 4.487 4.340 -0.001 0.000 0.275 18 L C 0.701 177.677 176.870 0.176 0.000 1.207 18 L CA -0.098 54.887 54.840 0.242 0.000 0.855 18 L CB -0.070 42.137 42.059 0.246 0.000 1.114 18 L HN 0.208 nan 8.230 nan 0.000 0.485 19 V N 1.146 121.155 119.914 0.158 0.000 2.628 19 V HA 0.370 4.490 4.120 -0.001 0.000 0.306 19 V C -0.600 175.597 176.094 0.173 0.000 1.045 19 V CA -0.977 61.410 62.300 0.146 0.000 0.905 19 V CB 1.477 33.360 31.823 0.100 0.000 0.997 19 V HN 0.543 nan 8.190 nan 0.000 0.436 20 Y N 3.895 124.234 120.300 0.066 0.000 2.425 20 Y HA 0.589 5.138 4.550 -0.001 0.000 0.331 20 Y C 0.110 176.040 175.900 0.049 0.000 1.157 20 Y CA 0.462 58.609 58.100 0.077 0.000 1.372 20 Y CB 0.832 39.319 38.460 0.046 0.000 1.253 20 Y HN 0.990 nan 8.280 nan 0.000 0.536 21 K N 3.956 123.994 120.400 -0.603 0.000 2.542 21 K HA 0.384 4.704 4.320 -0.001 0.000 0.259 21 K C -1.922 174.315 176.600 -0.606 0.000 0.932 21 K CA -0.562 55.422 56.287 -0.504 0.000 0.820 21 K CB 1.543 33.856 32.500 -0.312 0.000 1.345 21 K HN 0.738 nan 8.250 nan 0.000 0.432 22 E N 2.369 122.240 120.200 -0.549 0.000 2.202 22 E HA 0.500 4.850 4.350 -0.001 0.000 0.272 22 E C -1.229 175.059 176.600 -0.520 0.000 0.951 22 E CA -0.770 55.437 56.400 -0.322 0.000 0.813 22 E CB 1.239 30.869 29.700 -0.117 0.000 1.151 22 E HN 0.337 nan 8.360 nan 0.000 0.398 23 F N 0.915 120.845 119.950 -0.034 0.000 2.569 23 F HA 0.256 4.782 4.527 -0.001 0.000 0.312 23 F C -0.004 175.818 175.800 0.037 0.000 1.109 23 F CA -0.779 57.214 58.000 -0.011 0.000 0.919 23 F CB 1.924 40.914 39.000 -0.017 0.000 1.211 23 F HN 0.298 nan 8.300 nan 0.000 0.446 24 E N 3.841 124.185 120.200 0.240 0.000 2.134 24 E HA 0.432 4.782 4.350 -0.001 0.000 0.278 24 E C -1.229 175.525 176.600 0.256 0.000 0.959 24 E CA -0.590 55.921 56.400 0.185 0.000 0.783 24 E CB 0.978 30.753 29.700 0.125 0.000 1.095 24 E HN 0.380 nan 8.360 nan 0.000 0.399 25 I N 4.576 125.246 120.570 0.166 0.000 2.328 25 I HA 0.070 4.240 4.170 -0.001 0.000 0.287 25 I C 1.061 177.266 176.117 0.147 0.000 1.012 25 I CA -0.112 61.285 61.300 0.162 0.000 1.195 25 I CB 0.457 38.453 38.000 -0.007 0.000 1.350 25 I HN 0.559 nan 8.210 nan 0.000 0.464 26 S N 5.203 121.042 115.700 0.232 0.000 3.171 26 S HA 0.281 4.751 4.470 -0.001 0.000 0.170 26 S C 0.232 174.918 174.600 0.143 0.000 0.773 26 S CA -0.295 57.983 58.200 0.129 0.000 1.114 26 S CB 0.057 63.299 63.200 0.070 0.000 0.657 26 S HN 0.497 nan 8.310 nan 0.000 0.624 27 D N 2.418 122.901 120.400 0.138 0.000 2.423 27 D HA 0.375 5.015 4.640 -0.001 0.000 0.238 27 D C 0.189 176.608 176.300 0.198 0.000 1.142 27 D CA 0.189 54.263 54.000 0.123 0.000 0.884 27 D CB 0.333 41.177 40.800 0.073 0.000 1.199 27 D HN 0.622 nan 8.370 nan 0.000 0.438 28 I N -1.971 118.653 120.570 0.092 0.000 2.750 28 I HA 0.577 4.746 4.170 -0.001 0.000 0.308 28 I C -2.632 173.509 176.117 0.040 0.000 1.016 28 I CA -2.571 58.754 61.300 0.042 0.000 1.098 28 I CB 1.696 39.678 38.000 -0.029 0.000 1.279 28 I HN -0.029 nan 8.210 nan 0.000 0.454 29 P HA 0.103 nan 4.420 nan 0.000 0.269 29 P C -1.029 176.274 177.300 0.004 0.000 1.215 29 P CA -0.399 62.712 63.100 0.019 0.000 0.780 29 P CB 0.392 32.092 31.700 0.000 0.000 0.898 30 R N 1.670 122.174 120.500 0.007 0.000 2.504 30 R HA 0.193 4.532 4.340 -0.001 0.000 0.291 30 R C 0.887 177.185 176.300 -0.004 0.000 0.974 30 R CA 0.515 56.616 56.100 0.002 0.000 1.077 30 R CB -1.297 29.005 30.300 0.004 0.000 0.926 30 R HN 0.782 nan 8.270 nan 0.000 0.407 31 G N 1.993 110.789 108.800 -0.007 0.000 2.205 31 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.261 31 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.261 31 G C 0.162 175.049 174.900 -0.021 0.000 0.980 31 G CA 0.392 45.486 45.100 -0.010 0.000 0.632 31 G HN 1.050 nan 8.290 nan 0.000 0.533 32 S N -0.377 115.306 115.700 -0.028 0.000 2.632 32 S HA 0.727 5.197 4.470 -0.001 0.000 0.267 32 S C -0.100 174.461 174.600 -0.065 0.000 1.276 32 S CA -0.373 57.797 58.200 -0.050 0.000 0.998 32 S CB 1.699 64.866 63.200 -0.055 0.000 0.953 32 S HN 0.693 nan 8.310 nan 0.000 0.547 33 I N 1.701 122.208 120.570 -0.104 0.000 2.382 33 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 33 I C -0.629 175.392 176.117 -0.159 0.000 1.002 33 I CA -0.596 60.631 61.300 -0.122 0.000 1.135 33 I CB 1.553 39.467 38.000 -0.144 0.000 1.288 33 I HN 0.605 nan 8.210 nan 0.000 0.448 34 L N 8.461 129.618 121.223 -0.111 0.000 2.290 34 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 34 L C -0.658 176.167 176.870 -0.074 0.000 1.078 34 L CA 0.041 54.822 54.840 -0.098 0.000 0.815 34 L CB 0.991 43.013 42.059 -0.062 0.000 1.162 34 L HN 0.386 nan 8.230 nan 0.000 0.435 35 V N 4.910 124.768 119.914 -0.093 0.000 2.588 35 V HA 0.389 4.508 4.120 -0.001 0.000 0.304 35 V C -0.222 175.864 176.094 -0.012 0.000 1.042 35 V CA -0.829 61.418 62.300 -0.088 0.000 0.877 35 V CB 1.691 33.348 31.823 -0.278 0.000 0.996 35 V HN 0.776 nan 8.190 nan 0.000 0.425 36 E N 4.454 124.644 120.200 -0.016 0.000 2.194 36 E HA 0.264 4.614 4.350 -0.001 0.000 0.284 36 E C -0.714 175.809 176.600 -0.128 0.000 1.035 36 E CA -0.660 55.607 56.400 -0.221 0.000 0.836 36 E CB 0.842 30.463 29.700 -0.131 0.000 1.070 36 E HN 0.472 nan 8.360 nan 0.000 0.401 37 I N 6.496 126.964 120.570 -0.170 0.000 2.533 37 I HA -0.055 4.114 4.170 -0.001 0.000 0.284 37 I C 1.097 177.209 176.117 -0.007 0.000 1.109 37 I CA 0.468 61.761 61.300 -0.012 0.000 1.412 37 I CB 0.790 38.788 38.000 -0.004 0.000 1.396 37 I HN 0.787 nan 8.210 nan 0.000 0.543 38 L N 4.330 125.579 121.223 0.043 0.000 2.425 38 L HA 0.157 4.497 4.340 -0.001 0.000 0.215 38 L C 0.431 177.336 176.870 0.058 0.000 1.065 38 L CA 0.550 55.414 54.840 0.040 0.000 0.842 38 L CB 0.117 42.192 42.059 0.027 0.000 1.033 38 L HN 0.514 nan 8.230 nan 0.000 0.474 39 S N -0.153 115.576 115.700 0.048 0.000 2.548 39 S HA 0.764 5.234 4.470 -0.001 0.000 0.276 39 S C -0.803 173.813 174.600 0.028 0.000 1.129 39 S CA -0.616 57.610 58.200 0.043 0.000 0.931 39 S CB 2.509 65.714 63.200 0.008 0.000 1.068 39 S HN 0.108 nan 8.310 nan 0.000 0.480 40 A N 1.794 124.635 122.820 0.036 0.000 2.375 40 A HA 0.819 5.138 4.320 -0.001 0.000 0.295 40 A C 0.135 177.735 177.584 0.027 0.000 1.066 40 A CA -0.617 51.445 52.037 0.042 0.000 0.722 40 A CB 0.953 20.013 19.000 0.100 0.000 1.206 40 A HN 0.957 nan 8.150 nan 0.000 0.435 41 G N 0.534 109.338 108.800 0.007 0.000 2.415 41 G HA2 0.503 4.463 3.960 -0.001 0.000 0.269 41 G HA3 0.503 4.463 3.960 -0.001 0.000 0.269 41 G C -0.482 174.441 174.900 0.037 0.000 1.209 41 G CA -0.253 44.847 45.100 -0.001 0.000 0.835 41 G HN 0.877 nan 8.290 nan 0.000 0.534 42 V N 1.964 121.898 119.914 0.032 0.000 2.333 42 V HA 0.261 4.381 4.120 -0.001 0.000 0.274 42 V C 0.397 176.517 176.094 0.043 0.000 1.028 42 V CA -0.980 61.366 62.300 0.075 0.000 0.851 42 V CB 0.665 32.488 31.823 0.000 0.000 1.000 42 V HN 0.865 nan 8.190 nan 0.000 0.456 43 C N 4.088 123.412 119.300 0.040 0.000 2.364 43 C HA 0.644 5.104 4.460 -0.001 0.000 0.356 43 C C 2.018 177.061 174.990 0.090 0.000 1.201 43 C CA 0.306 59.358 59.018 0.057 0.000 2.227 43 C CB 0.992 28.775 27.740 0.072 0.000 2.387 43 C HN 1.058 nan 8.230 nan 0.000 0.546 44 G N 2.168 111.019 108.800 0.085 0.000 2.450 44 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.220 44 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.220 44 G C 1.621 176.578 174.900 0.095 0.000 1.130 44 G CA 1.350 46.487 45.100 0.063 0.000 0.760 44 G HN 1.080 nan 8.290 nan 0.000 0.557 45 S N 0.826 116.638 115.700 0.187 0.000 2.442 45 S HA -0.104 4.366 4.470 -0.001 0.000 0.236 45 S C 1.660 176.387 174.600 0.213 0.000 1.007 45 S CA 1.531 59.879 58.200 0.247 0.000 0.965 45 S CB -0.159 63.160 63.200 0.198 0.000 0.773 45 S HN 0.302 nan 8.310 nan 0.000 0.504 46 D N 1.540 122.054 120.400 0.191 0.000 2.178 46 D HA 0.013 4.652 4.640 -0.001 0.000 0.202 46 D C 2.044 178.448 176.300 0.172 0.000 0.974 46 D CA 0.665 54.776 54.000 0.185 0.000 0.841 46 D CB -0.432 40.480 40.800 0.187 0.000 0.953 46 D HN 0.337 nan 8.370 nan 0.000 0.478 47 V N 1.432 121.383 119.914 0.063 0.000 2.295 47 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 47 V C 2.281 178.403 176.094 0.045 0.000 1.049 47 V CA 1.575 63.874 62.300 -0.002 0.000 1.024 47 V CB -0.522 31.190 31.823 -0.185 0.000 0.648 47 V HN 0.322 nan 8.190 nan 0.000 0.447 48 H N -0.712 118.439 119.070 0.136 0.000 2.387 48 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 48 H C 2.346 177.709 175.328 0.059 0.000 1.090 48 H CA 1.854 57.953 56.048 0.084 0.000 1.332 48 H CB -0.335 29.458 29.762 0.052 0.000 1.386 48 H HN 0.393 nan 8.280 nan 0.000 0.516 49 M N -0.498 119.229 119.600 0.211 0.000 2.086 49 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 49 M C 2.333 178.772 176.300 0.232 0.000 1.067 49 M CA 1.412 56.812 55.300 0.167 0.000 1.116 49 M CB -0.494 32.219 32.600 0.188 0.000 1.348 49 M HN 0.080 nan 8.290 nan 0.000 0.407 50 F N 1.369 121.414 119.950 0.158 0.000 2.120 50 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 50 F C 2.308 178.238 175.800 0.216 0.000 1.095 50 F CA 1.687 59.811 58.000 0.206 0.000 1.249 50 F CB -0.136 38.946 39.000 0.137 0.000 0.995 50 F HN -0.036 nan 8.300 nan 0.000 0.480 51 R N 0.444 121.019 120.500 0.125 0.000 2.323 51 R HA 0.125 4.465 4.340 -0.001 0.000 0.198 51 R C 1.461 177.638 176.300 -0.205 0.000 0.988 51 R CA 0.802 56.902 56.100 -0.001 0.000 1.041 51 R CB -0.928 29.448 30.300 0.127 0.000 0.926 51 R HN 0.538 nan 8.270 nan 0.000 0.476 52 G N 1.475 109.949 108.800 -0.543 0.000 2.147 52 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 52 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 52 G C 0.453 174.965 174.900 -0.647 0.000 1.005 52 G CA 0.416 44.708 45.100 -1.347 0.000 0.713 52 G HN 0.441 nan 8.290 nan 0.000 0.515 53 E N -0.464 119.550 120.200 -0.310 0.000 2.474 53 E HA 0.082 4.432 4.350 -0.001 0.000 0.194 53 E C 0.277 176.804 176.600 -0.121 0.000 1.041 53 E CA -0.022 56.288 56.400 -0.150 0.000 0.874 53 E CB 0.473 30.159 29.700 -0.023 0.000 0.914 53 E HN 0.400 nan 8.360 nan 0.000 0.498 54 D N 0.952 121.274 120.400 -0.130 0.000 2.349 54 D HA 0.072 4.711 4.640 -0.001 0.000 0.232 54 D C -1.674 174.592 176.300 -0.057 0.000 1.071 54 D CA -2.289 51.679 54.000 -0.052 0.000 0.832 54 D CB 1.594 42.400 40.800 0.010 0.000 1.086 54 D HN -0.121 nan 8.370 nan 0.000 0.504 55 P HA 0.020 nan 4.420 nan 0.000 0.233 55 P C 0.880 178.194 177.300 0.023 0.000 1.167 55 P CA 0.268 63.360 63.100 -0.014 0.000 0.770 55 P CB 0.487 32.176 31.700 -0.019 0.000 0.837 56 R N -0.258 120.261 120.500 0.032 0.000 2.280 56 R HA 0.085 4.424 4.340 -0.001 0.000 0.207 56 R C 0.424 176.764 176.300 0.066 0.000 1.043 56 R CA 0.295 56.421 56.100 0.043 0.000 1.006 56 R CB -0.246 30.079 30.300 0.042 0.000 0.885 56 R HN 0.078 nan 8.270 nan 0.000 0.467 57 V N 4.599 124.575 119.914 0.103 0.000 2.353 57 V HA 0.166 4.285 4.120 -0.001 0.000 0.264 57 V C -1.766 174.448 176.094 0.199 0.000 1.049 57 V CA -1.690 60.706 62.300 0.159 0.000 0.896 57 V CB 0.886 32.847 31.823 0.230 0.000 1.025 57 V HN 0.072 nan 8.190 nan 0.000 0.475 58 P HA 0.491 nan 4.420 nan 0.000 0.279 58 P C -1.001 176.314 177.300 0.026 0.000 1.252 58 P CA -0.463 62.682 63.100 0.075 0.000 0.811 58 P CB 1.562 33.290 31.700 0.046 0.000 1.035 59 L N 1.669 122.867 121.223 -0.041 0.000 2.354 59 L HA 0.526 4.866 4.340 -0.001 0.000 0.269 59 L C -1.834 175.006 176.870 -0.051 0.000 1.005 59 L CA -2.147 52.627 54.840 -0.111 0.000 0.819 59 L CB 1.802 43.694 42.059 -0.278 0.000 1.311 59 L HN 0.342 nan 8.230 nan 0.000 0.423 60 P HA 0.395 nan 4.420 nan 0.000 0.274 60 P C -1.141 176.166 177.300 0.012 0.000 1.246 60 P CA -0.280 62.806 63.100 -0.023 0.000 0.795 60 P CB 2.074 33.783 31.700 0.015 0.000 1.006 61 I N -0.270 120.313 120.570 0.022 0.000 2.775 61 I HA 0.333 4.503 4.170 -0.001 0.000 0.295 61 I C -1.122 175.019 176.117 0.041 0.000 1.287 61 I CA -1.196 60.124 61.300 0.034 0.000 1.029 61 I CB 1.799 39.823 38.000 0.039 0.000 1.282 61 I HN 0.157 nan 8.210 nan 0.000 0.426 62 I N 7.629 128.213 120.570 0.024 0.000 2.301 62 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 62 I C 0.118 176.197 176.117 -0.064 0.000 1.046 62 I CA -0.288 61.017 61.300 0.008 0.000 1.282 62 I CB 0.656 38.649 38.000 -0.011 0.000 1.409 62 I HN 0.406 nan 8.210 nan 0.000 0.484 63 L N 5.404 126.512 121.223 -0.190 0.000 2.470 63 L HA 0.560 4.899 4.340 -0.001 0.000 0.243 63 L C 0.772 177.219 176.870 -0.705 0.000 1.227 63 L CA -0.296 54.294 54.840 -0.416 0.000 0.824 63 L CB 0.257 41.985 42.059 -0.552 0.000 1.175 63 L HN 0.845 nan 8.230 nan 0.000 0.503 64 G N 0.241 108.676 108.800 -0.610 0.000 3.380 64 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.685 64 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.685 64 G C -0.217 174.660 174.900 -0.038 0.000 1.136 64 G CA -0.155 44.721 45.100 -0.373 0.000 1.011 64 G HN 0.995 nan 8.290 nan 0.000 0.471 65 H N 0.356 119.432 119.070 0.010 0.000 2.672 65 H HA 0.348 4.903 4.556 -0.001 0.000 0.277 65 H C 0.025 175.365 175.328 0.020 0.000 1.074 65 H CA 0.300 56.385 56.048 0.061 0.000 1.173 65 H CB 1.135 30.923 29.762 0.044 0.000 1.558 65 H HN 0.540 nan 8.280 nan 0.000 0.539 66 E N 1.102 121.195 120.200 -0.177 0.000 2.207 66 E HA 0.528 4.877 4.350 -0.001 0.000 0.250 66 E C -0.565 175.926 176.600 -0.181 0.000 0.890 66 E CA -0.677 55.610 56.400 -0.189 0.000 0.749 66 E CB 1.990 31.567 29.700 -0.204 0.000 1.193 66 E HN 0.527 nan 8.360 nan 0.000 0.423 67 G N 1.284 109.856 108.800 -0.380 0.000 2.659 67 G HA2 0.742 4.701 3.960 -0.001 0.000 0.296 67 G HA3 0.742 4.701 3.960 -0.001 0.000 0.296 67 G C -1.438 173.017 174.900 -0.742 0.000 1.369 67 G CA -0.614 44.232 45.100 -0.423 0.000 0.937 67 G HN 0.469 nan 8.290 nan 0.000 0.485 68 A N -0.300 122.333 122.820 -0.312 0.000 2.414 68 A HA 1.036 5.356 4.320 -0.001 0.000 0.306 68 A C 0.146 177.806 177.584 0.128 0.000 1.054 68 A CA 0.014 51.958 52.037 -0.155 0.000 0.724 68 A CB 1.990 20.939 19.000 -0.085 0.000 1.267 68 A HN 2.117 nan 8.150 nan 0.000 0.418 69 G N 0.115 109.081 108.800 0.277 0.000 2.634 69 G HA2 0.593 4.553 3.960 -0.001 0.000 0.309 69 G HA3 0.593 4.553 3.960 -0.001 0.000 0.309 69 G C -1.428 173.562 174.900 0.150 0.000 1.299 69 G CA -0.703 44.524 45.100 0.213 0.000 0.798 69 G HN 0.809 nan 8.290 nan 0.000 0.490 70 R N -0.001 120.549 120.500 0.083 0.000 2.494 70 R HA 0.592 4.932 4.340 -0.001 0.000 0.305 70 R C -0.662 175.660 176.300 0.036 0.000 0.959 70 R CA -0.499 55.635 56.100 0.056 0.000 0.864 70 R CB 1.866 32.189 30.300 0.038 0.000 1.159 70 R HN 0.344 nan 8.270 nan 0.000 0.446 71 V N 5.312 125.244 119.914 0.030 0.000 2.599 71 V HA -0.028 4.091 4.120 -0.001 0.000 0.300 71 V C 1.055 177.160 176.094 0.019 0.000 1.034 71 V CA 0.223 62.528 62.300 0.007 0.000 1.115 71 V CB 1.348 33.175 31.823 0.006 0.000 0.934 71 V HN 0.727 nan 8.190 nan 0.000 0.485 72 V N 3.759 123.683 119.914 0.018 0.000 2.690 72 V HA 0.175 4.295 4.120 -0.001 0.000 0.240 72 V C 0.555 176.655 176.094 0.010 0.000 1.078 72 V CA 1.045 63.364 62.300 0.032 0.000 1.102 72 V CB 0.086 31.944 31.823 0.059 0.000 0.800 72 V HN 1.079 nan 8.190 nan 0.000 0.479 73 E N -1.085 119.110 120.200 -0.007 0.000 2.407 73 E HA 0.609 4.959 4.350 -0.001 0.000 0.279 73 E C -1.912 174.673 176.600 -0.024 0.000 1.012 73 E CA -0.721 55.672 56.400 -0.012 0.000 0.800 73 E CB 2.458 32.152 29.700 -0.010 0.000 1.276 73 E HN -0.121 nan 8.360 nan 0.000 0.452 74 V N 1.762 121.665 119.914 -0.018 0.000 2.487 74 V HA 0.312 4.432 4.120 -0.001 0.000 0.298 74 V C -0.582 175.504 176.094 -0.015 0.000 1.028 74 V CA -1.015 61.273 62.300 -0.022 0.000 0.860 74 V CB 1.477 33.291 31.823 -0.015 0.000 0.991 74 V HN 0.727 nan 8.190 nan 0.000 0.427 75 N N 3.971 122.660 118.700 -0.017 0.000 2.807 75 N HA 0.524 5.263 4.740 -0.001 0.000 0.259 75 N C 0.425 175.931 175.510 -0.006 0.000 1.149 75 N CA 1.509 54.554 53.050 -0.009 0.000 1.042 75 N CB 0.341 38.824 38.487 -0.008 0.000 1.367 75 N HN 1.099 nan 8.380 nan 0.000 0.516 76 G N 1.823 110.621 108.800 -0.004 0.000 2.358 76 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.198 76 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.198 76 G C -1.256 173.644 174.900 -0.001 0.000 1.220 76 G CA -0.186 44.913 45.100 -0.002 0.000 1.187 76 G HN 0.608 nan 8.290 nan 0.000 0.544 77 E N -0.131 120.069 120.200 0.000 0.000 2.288 77 E HA 0.766 5.115 4.350 -0.001 0.000 0.268 77 E C -0.989 175.613 176.600 0.003 0.000 0.885 77 E CA -1.057 55.344 56.400 0.002 0.000 0.767 77 E CB 2.371 32.074 29.700 0.005 0.000 1.220 77 E HN 0.517 nan 8.360 nan 0.000 0.427 78 K N 2.196 122.599 120.400 0.004 0.000 2.507 78 K HA 0.387 4.706 4.320 -0.001 0.000 0.251 78 K C -1.400 175.210 176.600 0.017 0.000 0.943 78 K CA -0.512 55.779 56.287 0.008 0.000 0.794 78 K CB 1.649 34.149 32.500 -0.001 0.000 1.188 78 K HN 0.572 nan 8.250 nan 0.000 0.428 79 R N 2.263 122.777 120.500 0.023 0.000 2.428 79 R HA 0.242 4.581 4.340 -0.001 0.000 0.294 79 R C -0.107 176.221 176.300 0.046 0.000 1.000 79 R CA -0.906 55.213 56.100 0.031 0.000 0.960 79 R CB 0.750 31.067 30.300 0.028 0.000 1.076 79 R HN 0.860 nan 8.270 nan 0.000 0.475 80 D N 2.173 122.607 120.400 0.056 0.000 2.393 80 D HA -0.042 4.597 4.640 -0.001 0.000 0.246 80 D C 1.010 177.355 176.300 0.076 0.000 1.275 80 D CA -0.262 53.786 54.000 0.080 0.000 0.979 80 D CB 0.659 41.513 40.800 0.090 0.000 1.101 80 D HN 0.394 nan 8.370 nan 0.000 0.505 81 L N -0.343 120.939 121.223 0.100 0.000 2.191 81 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 81 L C 1.713 178.616 176.870 0.055 0.000 1.103 81 L CA 0.896 55.789 54.840 0.088 0.000 0.769 81 L CB -0.514 41.620 42.059 0.124 0.000 0.908 81 L HN 0.379 nan 8.230 nan 0.000 0.438 82 N N -0.085 118.642 118.700 0.046 0.000 2.398 82 N HA 0.039 4.779 4.740 -0.001 0.000 0.188 82 N C 1.358 176.884 175.510 0.027 0.000 1.122 82 N CA 0.983 54.050 53.050 0.029 0.000 0.866 82 N CB 0.885 39.384 38.487 0.020 0.000 0.970 82 N HN 0.396 nan 8.380 nan 0.000 0.462 83 G N 0.875 109.694 108.800 0.033 0.000 2.175 83 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 83 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 83 G C -0.285 174.630 174.900 0.025 0.000 0.982 83 G CA -0.354 44.762 45.100 0.027 0.000 0.641 83 G HN 0.388 nan 8.290 nan 0.000 0.527 84 E N 0.522 120.740 120.200 0.029 0.000 2.257 84 E HA 0.422 4.771 4.350 -0.001 0.000 0.278 84 E C 0.678 177.294 176.600 0.028 0.000 1.049 84 E CA -0.479 55.937 56.400 0.026 0.000 0.876 84 E CB 1.009 30.726 29.700 0.028 0.000 1.035 84 E HN 0.375 nan 8.360 nan 0.000 0.419 85 L N 4.406 125.642 121.223 0.022 0.000 2.513 85 L HA 0.011 4.351 4.340 -0.001 0.000 0.272 85 L C 0.357 177.240 176.870 0.021 0.000 1.187 85 L CA 0.038 54.889 54.840 0.020 0.000 0.895 85 L CB -0.030 42.038 42.059 0.015 0.000 1.147 85 L HN 0.368 nan 8.230 nan 0.000 0.483 86 L N 5.309 126.545 121.223 0.021 0.000 2.439 86 L HA 0.307 4.647 4.340 -0.001 0.000 0.269 86 L C 0.259 177.137 176.870 0.014 0.000 1.179 86 L CA -0.063 54.789 54.840 0.020 0.000 0.828 86 L CB 0.548 42.617 42.059 0.017 0.000 1.106 86 L HN 0.670 nan 8.230 nan 0.000 0.467 87 K N 2.043 122.453 120.400 0.015 0.000 2.512 87 K HA 0.611 4.930 4.320 -0.001 0.000 0.263 87 K C -2.973 173.635 176.600 0.014 0.000 0.966 87 K CA -2.194 54.101 56.287 0.012 0.000 0.851 87 K CB 1.726 34.234 32.500 0.013 0.000 1.395 87 K HN 0.078 nan 8.250 nan 0.000 0.440 88 P HA 0.006 nan 4.420 nan 0.000 0.262 88 P C 0.515 177.827 177.300 0.019 0.000 1.182 88 P CA 1.522 64.632 63.100 0.016 0.000 0.761 88 P CB 0.553 32.262 31.700 0.015 0.000 0.795 89 G N 2.136 110.950 108.800 0.023 0.000 2.254 89 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.225 89 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.225 89 G C 0.004 174.920 174.900 0.027 0.000 1.003 89 G CA -0.372 44.742 45.100 0.024 0.000 0.622 89 G HN 0.496 nan 8.290 nan 0.000 0.507 90 D N 0.967 121.385 120.400 0.029 0.000 2.399 90 D HA 0.480 5.119 4.640 -0.001 0.000 0.241 90 D C 0.972 177.301 176.300 0.048 0.000 1.133 90 D CA 0.169 54.191 54.000 0.036 0.000 0.890 90 D CB 0.821 41.644 40.800 0.038 0.000 1.201 90 D HN 0.366 nan 8.370 nan 0.000 0.432 91 L N 2.514 123.769 121.223 0.052 0.000 2.312 91 L HA 0.522 4.861 4.340 -0.001 0.000 0.281 91 L C 0.331 177.262 176.870 0.102 0.000 1.070 91 L CA -0.656 54.225 54.840 0.069 0.000 0.805 91 L CB 0.592 42.678 42.059 0.046 0.000 1.174 91 L HN 0.302 nan 8.230 nan 0.000 0.434 92 I N 0.854 121.520 120.570 0.160 0.000 2.894 92 I HA 0.811 4.980 4.170 -0.001 0.000 0.302 92 I C -0.604 175.696 176.117 0.305 0.000 1.188 92 I CA -0.978 60.461 61.300 0.231 0.000 1.014 92 I CB 2.247 40.400 38.000 0.256 0.000 1.242 92 I HN 0.338 nan 8.210 nan 0.000 0.430 93 V N 0.819 120.906 119.914 0.288 0.000 3.113 93 V HA 0.884 5.003 4.120 -0.001 0.000 0.316 93 V C -1.344 175.022 176.094 0.453 0.000 1.125 93 V CA -0.548 61.862 62.300 0.184 0.000 1.026 93 V CB 1.550 33.425 31.823 0.087 0.000 1.080 93 V HN 1.183 nan 8.190 nan 0.000 0.444 94 W N 0.357 121.752 121.300 0.158 0.000 3.213 94 W HA 0.644 5.303 4.660 -0.001 0.000 0.318 94 W C -1.074 175.146 176.519 -0.498 0.000 1.248 94 W CA -0.909 56.369 57.345 -0.112 0.000 1.187 94 W CB 0.999 30.411 29.460 -0.081 0.000 1.403 94 W HN 0.687 nan 8.180 nan 0.000 0.556 95 N N 2.488 120.751 118.700 -0.728 0.000 2.475 95 N HA 0.053 4.793 4.740 -0.001 0.000 0.267 95 N C 1.395 176.924 175.510 0.031 0.000 1.169 95 N CA 0.007 52.706 53.050 -0.583 0.000 0.947 95 N CB 1.049 39.204 38.487 -0.554 0.000 1.061 95 N HN 0.734 nan 8.380 nan 0.000 0.466 96 R N 1.999 122.538 120.500 0.065 0.000 2.193 96 R HA 0.038 4.377 4.340 -0.001 0.000 0.229 96 R C 0.796 177.197 176.300 0.168 0.000 1.110 96 R CA 0.745 57.023 56.100 0.296 0.000 0.988 96 R CB -0.242 30.180 30.300 0.204 0.000 0.871 96 R HN 0.380 nan 8.270 nan 0.000 0.458 97 G N 1.307 110.133 108.800 0.043 0.000 2.356 97 G HA2 0.572 4.532 3.960 -0.001 0.000 0.322 97 G HA3 0.572 4.532 3.960 -0.001 0.000 0.322 97 G C -0.944 173.943 174.900 -0.023 0.000 1.125 97 G CA -0.853 44.236 45.100 -0.018 0.000 0.885 97 G HN 0.101 nan 8.290 nan 0.000 0.467 98 I N 1.890 122.420 120.570 -0.067 0.000 2.406 98 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 98 I C 0.634 176.736 176.117 -0.026 0.000 0.999 98 I CA -0.681 60.593 61.300 -0.044 0.000 1.124 98 I CB 2.349 40.302 38.000 -0.078 0.000 1.289 98 I HN 0.592 nan 8.210 nan 0.000 0.441 99 T N 0.775 115.330 114.554 0.002 0.000 2.952 99 T HA 0.182 4.531 4.350 -0.001 0.000 0.286 99 T C 1.172 175.883 174.700 0.018 0.000 1.024 99 T CA -0.778 61.332 62.100 0.016 0.000 1.029 99 T CB 1.602 70.491 68.868 0.034 0.000 1.094 99 T HN 0.823 nan 8.240 nan 0.000 0.515 100 C N -0.344 118.974 119.300 0.030 0.000 2.448 100 C HA 0.435 4.894 4.460 -0.001 0.000 0.280 100 C C 2.433 177.442 174.990 0.031 0.000 1.398 100 C CA 0.236 59.272 59.018 0.030 0.000 1.774 100 C CB -1.926 25.840 27.740 0.043 0.000 1.888 100 C HN 1.696 nan 8.230 nan 0.000 0.519 101 G N 1.660 110.482 108.800 0.037 0.000 2.166 101 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 101 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 101 G C 0.534 175.451 174.900 0.028 0.000 0.986 101 G CA 1.025 46.142 45.100 0.029 0.000 0.683 101 G HN 0.948 nan 8.290 nan 0.000 0.527 102 E N -1.476 118.749 120.200 0.041 0.000 2.603 102 E HA 0.258 4.608 4.350 -0.001 0.000 0.224 102 E C 1.537 178.169 176.600 0.054 0.000 0.896 102 E CA 0.187 56.609 56.400 0.037 0.000 1.224 102 E CB -0.275 29.444 29.700 0.033 0.000 1.206 102 E HN 0.883 nan 8.360 nan 0.000 0.576 103 C N -0.998 118.358 119.300 0.094 0.000 2.365 103 C HA 0.395 4.854 4.460 -0.001 0.000 0.374 103 C C 1.740 176.800 174.990 0.117 0.000 1.318 103 C CA -0.717 58.388 59.018 0.146 0.000 2.239 103 C CB 0.239 28.137 27.740 0.265 0.000 2.144 103 C HN 0.374 nan 8.230 nan 0.000 0.581 104 Y N 0.200 120.455 120.300 -0.075 0.000 2.151 104 Y HA -0.108 4.441 4.550 -0.001 0.000 0.284 104 Y C 2.280 178.027 175.900 -0.255 0.000 1.166 104 Y CA 2.379 60.301 58.100 -0.296 0.000 1.163 104 Y CB -0.198 37.863 38.460 -0.664 0.000 0.974 104 Y HN 0.758 nan 8.280 nan 0.000 0.511 105 W N -1.352 120.009 121.300 0.100 0.000 2.418 105 W HA -0.145 4.515 4.660 -0.001 0.000 0.292 105 W C 2.466 178.918 176.519 -0.111 0.000 1.213 105 W CA 1.122 58.452 57.345 -0.025 0.000 1.283 105 W CB -1.195 28.276 29.460 0.019 0.000 1.119 105 W HN 0.164 nan 8.180 nan 0.000 0.542 106 C N 0.097 119.487 119.300 0.150 0.000 2.457 106 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 106 C C 2.466 177.447 174.990 -0.015 0.000 1.309 106 C CA 0.800 59.850 59.018 0.054 0.000 1.735 106 C CB -0.616 27.163 27.740 0.064 0.000 1.992 106 C HN 0.171 nan 8.230 nan 0.000 0.493 107 K N -0.438 119.928 120.400 -0.057 0.000 2.399 107 K HA 0.217 4.537 4.320 -0.001 0.000 0.196 107 K C 1.651 178.151 176.600 -0.167 0.000 1.117 107 K CA 0.550 56.785 56.287 -0.086 0.000 0.965 107 K CB 0.213 32.679 32.500 -0.056 0.000 0.983 107 K HN 0.344 nan 8.250 nan 0.000 0.531 108 V N 0.861 120.580 119.914 -0.325 0.000 2.602 108 V HA -0.065 4.055 4.120 -0.001 0.000 0.235 108 V C 1.998 177.803 176.094 -0.483 0.000 1.087 108 V CA 1.706 63.723 62.300 -0.472 0.000 1.117 108 V CB 0.042 31.418 31.823 -0.745 0.000 0.820 108 V HN 0.271 nan 8.190 nan 0.000 0.490 109 S N -0.727 114.585 115.700 -0.647 0.000 2.558 109 S HA 0.010 4.480 4.470 -0.001 0.000 0.217 109 S C 0.858 175.389 174.600 -0.116 0.000 0.975 109 S CA 0.198 58.195 58.200 -0.337 0.000 0.912 109 S CB -0.407 62.625 63.200 -0.281 0.000 0.776 109 S HN 0.569 nan 8.310 nan 0.000 0.526 110 K N 0.857 121.190 120.400 -0.112 0.000 3.096 110 K HA -0.154 4.165 4.320 -0.001 0.000 0.266 110 K C -1.109 175.481 176.600 -0.018 0.000 1.043 110 K CA 0.996 57.258 56.287 -0.042 0.000 0.758 110 K CB -1.942 30.547 32.500 -0.019 0.000 1.260 110 K HN 0.657 nan 8.250 nan 0.000 0.481 111 E N -0.426 119.735 120.200 -0.066 0.000 3.406 111 E HA 0.091 4.441 4.350 -0.001 0.000 0.210 111 E C -1.917 174.389 176.600 -0.490 0.000 1.167 111 E CA -1.832 54.348 56.400 -0.366 0.000 1.132 111 E CB 0.804 30.384 29.700 -0.199 0.000 1.309 111 E HN 0.042 nan 8.360 nan 0.000 0.424 112 P HA -0.216 nan 4.420 nan 0.000 0.219 112 P C 0.991 178.250 177.300 -0.068 0.000 1.146 112 P CA 1.117 64.165 63.100 -0.087 0.000 0.808 112 P CB -0.167 31.537 31.700 0.006 0.000 0.779 113 Y N -0.990 119.397 120.300 0.146 0.000 2.384 113 Y HA -0.062 4.487 4.550 -0.001 0.000 0.289 113 Y C 1.823 177.869 175.900 0.243 0.000 1.152 113 Y CA 0.581 58.794 58.100 0.188 0.000 1.258 113 Y CB -1.970 36.627 38.460 0.228 0.000 0.979 113 Y HN -0.139 nan 8.280 nan 0.000 0.549 114 L N 0.111 121.254 121.223 -0.133 0.000 2.592 114 L HA 0.139 4.478 4.340 -0.001 0.000 0.227 114 L C 0.888 177.486 176.870 -0.454 0.000 1.127 114 L CA -0.490 54.186 54.840 -0.273 0.000 0.884 114 L CB -0.235 41.508 42.059 -0.526 0.000 1.065 114 L HN 0.345 nan 8.230 nan 0.000 0.457 115 C N 3.373 122.579 119.300 -0.158 0.000 2.523 115 C HA 0.050 4.510 4.460 -0.001 0.000 0.406 115 C C -0.047 174.865 174.990 -0.129 0.000 1.449 115 C CA -1.067 57.911 59.018 -0.067 0.000 1.588 115 C CB 0.274 28.035 27.740 0.035 0.000 2.514 115 C HN 0.248 nan 8.230 nan 0.000 0.606 116 P HA -0.016 nan 4.420 nan 0.000 0.237 116 P C 0.361 177.639 177.300 -0.037 0.000 1.178 116 P CA 1.214 64.234 63.100 -0.133 0.000 0.766 116 P CB -0.033 31.602 31.700 -0.109 0.000 0.876 117 N N -0.070 118.629 118.700 -0.001 0.000 2.273 117 N HA 0.058 4.798 4.740 -0.001 0.000 0.231 117 N C 0.494 176.004 175.510 0.001 0.000 1.134 117 N CA -0.214 52.841 53.050 0.008 0.000 0.856 117 N CB 0.324 38.826 38.487 0.026 0.000 1.068 117 N HN 0.191 nan 8.380 nan 0.000 0.510 118 R N 1.620 122.123 120.500 0.005 0.000 2.449 118 R HA 0.078 4.418 4.340 -0.001 0.000 0.296 118 R C -0.474 175.812 176.300 -0.022 0.000 1.047 118 R CA 0.337 56.441 56.100 0.006 0.000 1.018 118 R CB 0.418 30.745 30.300 0.045 0.000 0.962 118 R HN -0.101 nan 8.270 nan 0.000 0.428 119 K N 3.453 123.814 120.400 -0.064 0.000 2.274 119 K HA 0.373 4.693 4.320 -0.001 0.000 0.262 119 K C -1.318 175.165 176.600 -0.195 0.000 0.961 119 K CA -0.767 55.447 56.287 -0.122 0.000 0.833 119 K CB 2.311 34.719 32.500 -0.153 0.000 1.102 119 K HN 0.256 nan 8.250 nan 0.000 0.436 120 V N 3.839 123.642 119.914 -0.184 0.000 2.525 120 V HA 0.225 4.345 4.120 -0.001 0.000 0.299 120 V C -0.907 175.111 176.094 -0.128 0.000 1.034 120 V CA -1.140 61.065 62.300 -0.158 0.000 0.863 120 V CB 0.747 32.525 31.823 -0.076 0.000 0.999 120 V HN 0.595 nan 8.190 nan 0.000 0.423 121 Y N 2.724 123.063 120.300 0.065 0.000 2.712 121 Y HA 0.381 4.931 4.550 -0.001 0.000 0.333 121 Y C 1.638 177.590 175.900 0.086 0.000 1.225 121 Y CA 1.670 59.817 58.100 0.078 0.000 1.499 121 Y CB 0.299 38.847 38.460 0.148 0.000 1.288 121 Y HN 1.004 nan 8.280 nan 0.000 0.575 122 G N 2.001 110.922 108.800 0.202 0.000 2.184 122 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.264 122 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.264 122 G C 0.626 175.577 174.900 0.086 0.000 0.975 122 G CA 0.834 45.999 45.100 0.109 0.000 0.642 122 G HN 0.653 nan 8.290 nan 0.000 0.536 123 I N -0.417 120.190 120.570 0.061 0.000 3.534 123 I HA 0.155 4.325 4.170 -0.001 0.000 0.251 123 I C 1.603 177.738 176.117 0.029 0.000 1.136 123 I CA 0.827 62.142 61.300 0.025 0.000 1.475 123 I CB -0.042 37.929 38.000 -0.049 0.000 1.526 123 I HN 0.200 nan 8.210 nan 0.000 0.454 124 N N 1.293 119.997 118.700 0.006 0.000 2.282 124 N HA 0.122 4.862 4.740 -0.001 0.000 0.240 124 N C -0.197 175.309 175.510 -0.006 0.000 1.182 124 N CA -0.258 52.797 53.050 0.008 0.000 0.874 124 N CB 0.204 38.692 38.487 0.002 0.000 1.126 124 N HN 0.171 nan 8.380 nan 0.000 0.516 125 R N 0.465 120.962 120.500 -0.005 0.000 2.312 125 R HA 0.490 4.829 4.340 -0.001 0.000 0.310 125 R C 0.332 176.644 176.300 0.019 0.000 1.064 125 R CA -0.676 55.419 56.100 -0.008 0.000 0.983 125 R CB 1.324 31.603 30.300 -0.036 0.000 1.139 125 R HN 0.160 nan 8.270 nan 0.000 0.536 126 G N 0.354 109.167 108.800 0.022 0.000 2.684 126 G HA2 0.078 4.038 3.960 -0.001 0.000 0.255 126 G HA3 0.078 4.038 3.960 -0.001 0.000 0.255 126 G C 0.809 175.733 174.900 0.039 0.000 1.219 126 G CA -0.545 44.575 45.100 0.033 0.000 0.901 126 G HN 0.840 nan 8.290 nan 0.000 0.548 127 C N -1.106 118.230 119.300 0.060 0.000 3.000 127 C HA 0.457 4.917 4.460 -0.001 0.000 0.286 127 C C 2.267 177.399 174.990 0.237 0.000 1.343 127 C CA 0.057 59.128 59.018 0.090 0.000 1.742 127 C CB -0.635 27.127 27.740 0.037 0.000 2.200 127 C HN 0.445 nan 8.230 nan 0.000 0.621 128 S N 1.946 117.758 115.700 0.188 0.000 2.355 128 S HA -0.113 4.357 4.470 -0.001 0.000 0.222 128 S C 0.804 175.608 174.600 0.340 0.000 1.031 128 S CA 1.355 59.691 58.200 0.227 0.000 0.993 128 S CB -0.274 63.001 63.200 0.126 0.000 0.859 128 S HN 0.960 nan 8.310 nan 0.000 0.453 129 E N 0.538 120.846 120.200 0.180 0.000 2.259 129 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 129 E C -0.749 175.706 176.600 -0.241 0.000 1.027 129 E CA -0.842 55.598 56.400 0.066 0.000 0.838 129 E CB 0.309 30.030 29.700 0.035 0.000 1.066 129 E HN 0.325 nan 8.360 nan 0.000 0.401 130 Y N 5.152 125.101 120.300 -0.585 0.000 2.895 130 Y HA -0.042 4.507 4.550 -0.001 0.000 0.334 130 Y C -1.461 174.210 175.900 -0.381 0.000 1.261 130 Y CA -0.876 56.734 58.100 -0.817 0.000 1.560 130 Y CB 0.817 39.062 38.460 -0.358 0.000 1.253 130 Y HN 0.576 nan 8.280 nan 0.000 0.582 131 P HA 0.052 nan 4.420 nan 0.000 0.261 131 P C -0.239 176.575 177.300 -0.809 0.000 1.352 131 P CA 0.738 62.986 63.100 -1.419 0.000 0.891 131 P CB 0.343 31.479 31.700 -0.939 0.000 1.383 132 H N -1.222 117.647 119.070 -0.334 0.000 4.829 132 H HA -0.153 4.402 4.556 -0.001 0.000 0.080 132 H C 0.478 175.576 175.328 -0.383 0.000 0.582 132 H CA 1.096 56.958 56.048 -0.310 0.000 1.075 132 H CB -2.014 27.500 29.762 -0.415 0.000 0.466 132 H HN 0.227 nan 8.280 nan 0.000 0.746 133 L N 3.148 124.191 121.223 -0.301 0.000 2.395 133 L HA 0.170 4.510 4.340 -0.001 0.000 0.268 133 L C 0.893 177.671 176.870 -0.155 0.000 1.223 133 L CA 0.192 54.860 54.840 -0.287 0.000 1.093 133 L CB 0.237 42.129 42.059 -0.278 0.000 1.349 133 L HN 0.034 nan 8.230 nan 0.000 0.427 134 R N 1.709 122.167 120.500 -0.070 0.000 2.662 134 R HA 0.412 4.751 4.340 -0.001 0.000 0.396 134 R C 0.259 176.648 176.300 0.149 0.000 1.096 134 R CA -0.237 55.916 56.100 0.089 0.000 1.081 134 R CB 1.374 31.737 30.300 0.104 0.000 1.382 134 R HN 0.548 nan 8.270 nan 0.000 0.580 135 G N -1.527 107.299 108.800 0.043 0.000 2.695 135 G HA2 0.287 4.246 3.960 -0.001 0.000 0.290 135 G HA3 0.287 4.246 3.960 -0.001 0.000 0.290 135 G C 0.073 175.003 174.900 0.050 0.000 1.410 135 G CA -0.444 44.694 45.100 0.064 0.000 0.844 135 G HN 0.119 nan 8.290 nan 0.000 0.478 136 C N -0.141 119.213 119.300 0.090 0.000 2.696 136 C HA 0.195 4.655 4.460 -0.001 0.000 0.264 136 C C 0.246 175.379 174.990 0.238 0.000 1.288 136 C CA -0.413 58.698 59.018 0.154 0.000 1.717 136 C CB -1.264 26.578 27.740 0.169 0.000 1.893 136 C HN 0.490 nan 8.230 nan 0.000 0.577 137 Y N 2.172 122.481 120.300 0.016 0.000 2.724 137 Y HA 0.422 4.972 4.550 -0.001 0.000 0.354 137 Y C 0.832 176.725 175.900 -0.012 0.000 1.270 137 Y CA -0.057 58.048 58.100 0.008 0.000 1.902 137 Y CB -0.933 37.547 38.460 0.033 0.000 1.981 137 Y HN 0.211 nan 8.280 nan 0.000 0.428 138 S N -0.755 114.993 115.700 0.080 0.000 2.567 138 S HA 0.279 4.748 4.470 -0.001 0.000 0.270 138 S C 0.799 175.311 174.600 -0.148 0.000 1.152 138 S CA -0.079 58.093 58.200 -0.047 0.000 0.835 138 S CB 0.672 63.843 63.200 -0.049 0.000 1.115 138 S HN 0.331 nan 8.310 nan 0.000 0.459 139 S N 1.502 117.011 115.700 -0.317 0.000 2.447 139 S HA 0.112 4.582 4.470 -0.001 0.000 0.233 139 S C 0.334 174.645 174.600 -0.481 0.000 1.006 139 S CA 0.953 58.940 58.200 -0.355 0.000 0.957 139 S CB -0.490 62.510 63.200 -0.334 0.000 0.773 139 S HN 0.782 nan 8.310 nan 0.000 0.507 140 H N -0.989 118.014 119.070 -0.112 0.000 3.046 140 H HA 0.700 5.255 4.556 -0.001 0.000 0.363 140 H C -1.300 173.945 175.328 -0.138 0.000 1.203 140 H CA -0.649 55.339 56.048 -0.100 0.000 1.169 140 H CB 1.623 31.329 29.762 -0.094 0.000 1.851 140 H HN 0.228 nan 8.280 nan 0.000 0.546 141 I N 1.770 122.297 120.570 -0.071 0.000 2.730 141 I HA 0.521 4.691 4.170 -0.001 0.000 0.298 141 I C -1.165 174.802 176.117 -0.251 0.000 1.089 141 I CA -1.084 60.103 61.300 -0.189 0.000 1.041 141 I CB 1.649 39.492 38.000 -0.262 0.000 1.235 141 I HN 0.362 nan 8.210 nan 0.000 0.423 142 V N 7.459 127.221 119.914 -0.254 0.000 2.350 142 V HA 0.356 4.476 4.120 -0.001 0.000 0.276 142 V C -0.002 175.930 176.094 -0.271 0.000 1.028 142 V CA -0.516 61.643 62.300 -0.236 0.000 0.860 142 V CB 1.136 32.843 31.823 -0.193 0.000 0.990 142 V HN 0.463 nan 8.190 nan 0.000 0.453 143 L N 4.377 125.397 121.223 -0.337 0.000 2.276 143 L HA 0.469 4.809 4.340 -0.001 0.000 0.286 143 L C 0.281 177.097 176.870 -0.089 0.000 1.061 143 L CA -0.600 54.054 54.840 -0.310 0.000 0.807 143 L CB 1.086 42.832 42.059 -0.522 0.000 1.177 143 L HN 0.544 nan 8.230 nan 0.000 0.429 144 D N 4.715 125.154 120.400 0.064 0.000 2.378 144 D HA 0.045 4.684 4.640 -0.001 0.000 0.238 144 D C -1.381 174.921 176.300 0.003 0.000 1.180 144 D CA -1.144 52.872 54.000 0.028 0.000 0.895 144 D CB 1.019 41.843 40.800 0.040 0.000 1.192 144 D HN 0.320 nan 8.370 nan 0.000 0.438 145 P HA -0.118 nan 4.420 nan 0.000 0.219 145 P C 0.511 177.816 177.300 0.008 0.000 1.146 145 P CA 1.170 64.268 63.100 -0.004 0.000 0.808 145 P CB 0.336 32.034 31.700 -0.003 0.000 0.779 146 E N -1.027 119.181 120.200 0.014 0.000 2.481 146 E HA 0.012 4.362 4.350 -0.001 0.000 0.195 146 E C 0.370 176.989 176.600 0.032 0.000 1.047 146 E CA 0.319 56.730 56.400 0.018 0.000 0.867 146 E CB -0.940 28.765 29.700 0.009 0.000 0.858 146 E HN 0.205 nan 8.360 nan 0.000 0.513 147 T N 2.129 116.712 114.554 0.048 0.000 2.928 147 T HA 0.021 4.370 4.350 -0.001 0.000 0.305 147 T C -0.097 174.642 174.700 0.066 0.000 1.035 147 T CA -0.053 62.095 62.100 0.080 0.000 1.145 147 T CB 0.427 69.345 68.868 0.083 0.000 0.963 147 T HN -0.023 nan 8.240 nan 0.000 0.545 148 D N 2.740 123.178 120.400 0.064 0.000 2.295 148 D HA 0.384 5.024 4.640 -0.001 0.000 0.248 148 D C -0.273 176.097 176.300 0.117 0.000 1.154 148 D CA -0.102 53.941 54.000 0.072 0.000 0.857 148 D CB 1.318 42.143 40.800 0.041 0.000 1.117 148 D HN 0.148 nan 8.370 nan 0.000 0.468 149 V N 2.802 122.829 119.914 0.189 0.000 2.769 149 V HA 0.447 4.566 4.120 -0.001 0.000 0.312 149 V C -0.451 175.829 176.094 0.310 0.000 1.061 149 V CA -0.886 61.574 62.300 0.267 0.000 0.931 149 V CB 2.385 34.311 31.823 0.172 0.000 1.010 149 V HN 0.293 nan 8.190 nan 0.000 0.433 150 L N 3.688 125.128 121.223 0.361 0.000 2.381 150 L HA 0.547 4.887 4.340 -0.001 0.000 0.274 150 L C -0.137 176.833 176.870 0.167 0.000 0.988 150 L CA -0.301 54.674 54.840 0.224 0.000 0.824 150 L CB 1.714 43.863 42.059 0.151 0.000 1.263 150 L HN 0.553 nan 8.230 nan 0.000 0.410 151 K N 3.362 123.828 120.400 0.110 0.000 2.382 151 K HA 0.516 4.835 4.320 -0.001 0.000 0.275 151 K C -0.348 176.290 176.600 0.064 0.000 1.009 151 K CA -0.174 56.165 56.287 0.086 0.000 0.970 151 K CB 1.048 33.585 32.500 0.061 0.000 0.934 151 K HN 0.530 nan 8.250 nan 0.000 0.479 152 V N -1.441 118.511 119.914 0.064 0.000 3.145 152 V HA 0.689 4.808 4.120 -0.001 0.000 0.311 152 V C -0.297 175.819 176.094 0.036 0.000 1.238 152 V CA -0.859 61.469 62.300 0.048 0.000 1.066 152 V CB 1.651 33.505 31.823 0.052 0.000 1.144 152 V HN 0.862 nan 8.190 nan 0.000 0.465 153 S N -1.469 114.247 115.700 0.027 0.000 2.745 153 S HA 0.733 5.202 4.470 -0.001 0.000 0.306 153 S C 0.859 175.456 174.600 -0.004 0.000 1.137 153 S CA 0.311 58.519 58.200 0.015 0.000 0.900 153 S CB 1.300 64.510 63.200 0.017 0.000 1.176 153 S HN 1.715 nan 8.310 nan 0.000 0.520 154 E N -0.420 119.774 120.200 -0.009 0.000 2.338 154 E HA 0.068 4.418 4.350 -0.001 0.000 0.197 154 E C 1.853 178.428 176.600 -0.041 0.000 1.007 154 E CA 1.502 57.886 56.400 -0.026 0.000 0.849 154 E CB -1.379 28.309 29.700 -0.019 0.000 0.774 154 E HN 0.986 nan 8.360 nan 0.000 0.506 155 K N 1.214 121.599 120.400 -0.025 0.000 2.487 155 K HA 0.076 4.396 4.320 -0.001 0.000 0.192 155 K C 0.495 177.063 176.600 -0.054 0.000 1.027 155 K CA 0.621 56.893 56.287 -0.024 0.000 1.054 155 K CB -0.271 32.237 32.500 0.015 0.000 0.824 155 K HN 0.499 nan 8.250 nan 0.000 0.510 156 D N 0.726 121.071 120.400 -0.092 0.000 2.193 156 D HA 0.107 4.746 4.640 -0.001 0.000 0.249 156 D C -1.169 174.845 176.300 -0.477 0.000 1.034 156 D CA -0.368 53.495 54.000 -0.229 0.000 0.902 156 D CB 1.498 42.287 40.800 -0.019 0.000 1.182 156 D HN 0.242 nan 8.370 nan 0.000 0.436 157 D N 2.357 122.119 120.400 -1.064 0.000 2.393 157 D HA 0.081 4.720 4.640 -0.001 0.000 0.232 157 D C 1.230 177.322 176.300 -0.347 0.000 1.192 157 D CA -0.257 53.333 54.000 -0.685 0.000 0.882 157 D CB 0.757 41.082 40.800 -0.792 0.000 1.038 157 D HN 0.303 nan 8.370 nan 0.000 0.499 158 L N 2.619 123.729 121.223 -0.188 0.000 2.217 158 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 158 L C 1.532 178.370 176.870 -0.055 0.000 1.107 158 L CA 0.578 55.365 54.840 -0.089 0.000 0.783 158 L CB -0.065 41.959 42.059 -0.058 0.000 0.919 158 L HN 0.290 nan 8.230 nan 0.000 0.442 159 D N 0.074 120.440 120.400 -0.058 0.000 2.097 159 D HA -0.145 4.495 4.640 -0.001 0.000 0.195 159 D C 2.358 178.670 176.300 0.020 0.000 0.989 159 D CA 1.065 55.055 54.000 -0.017 0.000 0.827 159 D CB -0.218 40.571 40.800 -0.020 0.000 0.966 159 D HN 0.070 nan 8.370 nan 0.000 0.456 160 V N 1.096 121.028 119.914 0.029 0.000 2.343 160 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 160 V C 2.646 178.840 176.094 0.168 0.000 1.051 160 V CA 1.090 63.469 62.300 0.131 0.000 1.036 160 V CB -0.453 31.494 31.823 0.206 0.000 0.654 160 V HN 0.197 nan 8.190 nan 0.000 0.451 161 L N -0.042 121.256 121.223 0.125 0.000 2.046 161 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 161 L C 2.779 179.660 176.870 0.018 0.000 1.077 161 L CA 1.590 56.490 54.840 0.100 0.000 0.747 161 L CB -0.882 41.220 42.059 0.071 0.000 0.896 161 L HN 0.375 nan 8.230 nan 0.000 0.432 162 A N 0.084 122.890 122.820 -0.024 0.000 1.873 162 A HA -0.332 3.988 4.320 -0.001 0.000 0.218 162 A C 2.363 179.918 177.584 -0.049 0.000 1.193 162 A CA 2.353 54.342 52.037 -0.080 0.000 0.629 162 A CB -0.696 18.260 19.000 -0.072 0.000 0.826 162 A HN 0.475 nan 8.150 nan 0.000 0.447 163 M N -0.272 119.338 119.600 0.015 0.000 2.106 163 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 163 M C 2.116 178.402 176.300 -0.023 0.000 1.068 163 M CA 2.050 57.377 55.300 0.046 0.000 1.100 163 M CB -0.249 32.444 32.600 0.155 0.000 1.351 163 M HN 0.399 nan 8.290 nan 0.000 0.404 164 A N 0.253 123.073 122.820 -0.001 0.000 2.067 164 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 164 A C 1.974 179.404 177.584 -0.257 0.000 1.158 164 A CA 1.211 53.100 52.037 -0.246 0.000 0.661 164 A CB -0.569 18.460 19.000 0.049 0.000 0.801 164 A HN 0.604 nan 8.150 nan 0.000 0.452 165 M N -0.064 119.474 119.600 -0.103 0.000 2.213 165 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 165 M C 2.266 178.546 176.300 -0.034 0.000 1.062 165 M CA 1.742 57.027 55.300 -0.024 0.000 1.105 165 M CB -1.507 31.060 32.600 -0.055 0.000 1.385 165 M HN 0.844 nan 8.290 nan 0.000 0.417 166 C N -2.305 116.950 119.300 -0.075 0.000 3.814 166 C HA 0.233 4.693 4.460 -0.001 0.000 0.247 166 C C 2.742 177.664 174.990 -0.114 0.000 1.881 166 C CA 0.338 59.339 59.018 -0.030 0.000 1.457 166 C CB -0.486 27.295 27.740 0.068 0.000 1.670 166 C HN 0.346 nan 8.230 nan 0.000 0.727 167 S N 1.450 117.058 115.700 -0.154 0.000 2.383 167 S HA 0.019 4.488 4.470 -0.001 0.000 0.229 167 S C 2.003 176.386 174.600 -0.362 0.000 1.030 167 S CA 1.927 60.021 58.200 -0.176 0.000 1.002 167 S CB -1.067 62.086 63.200 -0.078 0.000 0.829 167 S HN 0.895 nan 8.310 nan 0.000 0.467 168 G N 0.990 109.302 108.800 -0.814 0.000 2.402 168 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.216 168 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.216 168 G C 1.520 176.272 174.900 -0.246 0.000 1.162 168 G CA 0.844 45.355 45.100 -0.982 0.000 0.777 168 G HN 0.583 nan 8.290 nan 0.000 0.539 169 A N 0.080 122.817 122.820 -0.139 0.000 1.968 169 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 169 A C 2.500 180.124 177.584 0.066 0.000 1.169 169 A CA 2.215 54.282 52.037 0.051 0.000 0.638 169 A CB -0.680 18.374 19.000 0.090 0.000 0.812 169 A HN 0.275 nan 8.150 nan 0.000 0.446 170 T N 0.381 114.928 114.554 -0.011 0.000 2.777 170 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 170 T C 2.252 176.966 174.700 0.023 0.000 1.040 170 T CA 1.473 63.560 62.100 -0.022 0.000 1.141 170 T CB -0.418 68.408 68.868 -0.070 0.000 0.868 170 T HN 0.573 nan 8.240 nan 0.000 0.444 171 A N 0.657 123.516 122.820 0.066 0.000 1.883 171 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 171 A C 2.094 179.825 177.584 0.246 0.000 1.186 171 A CA 1.713 53.861 52.037 0.186 0.000 0.624 171 A CB -1.112 18.020 19.000 0.220 0.000 0.822 171 A HN 0.584 nan 8.150 nan 0.000 0.444 172 Y N -0.246 120.119 120.300 0.109 0.000 2.128 172 Y HA -0.304 4.245 4.550 -0.001 0.000 0.284 172 Y C 2.345 178.332 175.900 0.145 0.000 1.154 172 Y CA 2.337 60.507 58.100 0.117 0.000 1.149 172 Y CB -0.800 37.699 38.460 0.064 0.000 0.976 172 Y HN 0.628 nan 8.280 nan 0.000 0.505 173 H N -0.634 118.285 119.070 -0.250 0.000 2.353 173 H HA -0.240 4.315 4.556 -0.001 0.000 0.298 173 H C 2.181 177.360 175.328 -0.249 0.000 1.103 173 H CA 1.006 56.711 56.048 -0.570 0.000 1.293 173 H CB -0.070 29.209 29.762 -0.806 0.000 1.372 173 H HN 0.492 nan 8.280 nan 0.000 0.501 174 A N 0.331 123.116 122.820 -0.059 0.000 1.908 174 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 174 A C 2.063 179.699 177.584 0.086 0.000 1.181 174 A CA 1.498 53.530 52.037 -0.009 0.000 0.627 174 A CB -0.905 18.106 19.000 0.019 0.000 0.818 174 A HN 0.470 nan 8.150 nan 0.000 0.445 175 F N -0.539 119.370 119.950 -0.068 0.000 2.367 175 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 175 F C 1.955 177.677 175.800 -0.130 0.000 1.094 175 F CA 1.262 59.143 58.000 -0.198 0.000 1.409 175 F CB -0.268 38.435 39.000 -0.495 0.000 1.064 175 F HN 0.278 nan 8.300 nan 0.000 0.528 176 D N -0.039 120.289 120.400 -0.120 0.000 2.264 176 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 176 D C 1.895 178.275 176.300 0.135 0.000 0.966 176 D CA 0.888 54.864 54.000 -0.039 0.000 0.864 176 D CB 0.046 40.817 40.800 -0.049 0.000 0.933 176 D HN 0.074 nan 8.370 nan 0.000 0.499 177 E N -0.597 119.707 120.200 0.172 0.000 2.358 177 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 177 E C -0.003 176.591 176.600 -0.012 0.000 1.010 177 E CA 0.042 56.569 56.400 0.213 0.000 0.856 177 E CB -0.247 29.669 29.700 0.360 0.000 0.795 177 E HN 0.428 nan 8.360 nan 0.000 0.504 178 Y N 3.741 123.824 120.300 -0.362 0.000 2.650 178 Y HA 0.002 4.551 4.550 -0.001 0.000 0.331 178 Y C -1.436 174.224 175.900 -0.401 0.000 1.165 178 Y CA -2.061 55.593 58.100 -0.743 0.000 1.473 178 Y CB 0.828 38.910 38.460 -0.631 0.000 1.224 178 Y HN -0.082 nan 8.280 nan 0.000 0.533 179 P HA 0.052 nan 4.420 nan 0.000 0.255 179 P C -0.885 176.120 177.300 -0.491 0.000 1.301 179 P CA 0.626 63.474 63.100 -0.419 0.000 0.817 179 P CB 0.455 32.015 31.700 -0.233 0.000 1.259 180 E N -0.568 119.144 120.200 -0.814 0.000 2.423 180 E HA 0.361 4.711 4.350 -0.001 0.000 0.269 180 E C -0.207 176.181 176.600 -0.353 0.000 0.948 180 E CA -0.929 55.153 56.400 -0.530 0.000 0.802 180 E CB 1.429 30.767 29.700 -0.604 0.000 1.339 180 E HN -0.095 nan 8.360 nan 0.000 0.445 181 S N -0.320 115.285 115.700 -0.158 0.000 2.600 181 S HA 0.138 4.607 4.470 -0.001 0.000 0.265 181 S C 0.297 174.864 174.600 -0.055 0.000 1.325 181 S CA -0.308 57.879 58.200 -0.022 0.000 1.002 181 S CB 0.153 63.373 63.200 0.032 0.000 0.921 181 S HN 0.479 nan 8.310 nan 0.000 0.554 182 F N 0.835 120.844 119.950 0.097 0.000 2.797 182 F HA 0.352 4.878 4.527 -0.001 0.000 0.302 182 F C 1.694 177.518 175.800 0.040 0.000 1.130 182 F CA 0.288 58.327 58.000 0.065 0.000 1.387 182 F CB -0.642 38.346 39.000 -0.019 0.000 1.107 182 F HN 0.747 nan 8.300 nan 0.000 0.577 183 A N 0.261 123.172 122.820 0.152 0.000 2.546 183 A HA 0.379 4.699 4.320 -0.001 0.000 0.243 183 A C 1.609 179.238 177.584 0.076 0.000 1.063 183 A CA 0.635 52.729 52.037 0.095 0.000 0.757 183 A CB -0.745 18.291 19.000 0.061 0.000 0.991 183 A HN 0.877 nan 8.150 nan 0.000 0.503 184 G N 1.579 110.422 108.800 0.071 0.000 2.166 184 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 184 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 184 G C 0.231 175.176 174.900 0.076 0.000 0.986 184 G CA 0.811 45.949 45.100 0.063 0.000 0.683 184 G HN 0.738 nan 8.290 nan 0.000 0.527 185 K N 0.454 120.914 120.400 0.101 0.000 2.123 185 K HA 0.623 4.942 4.320 -0.001 0.000 0.259 185 K C -0.042 176.625 176.600 0.111 0.000 0.960 185 K CA -0.321 56.030 56.287 0.106 0.000 0.872 185 K CB 1.434 33.997 32.500 0.105 0.000 1.079 185 K HN 0.071 nan 8.250 nan 0.000 0.440 186 T N 1.328 115.937 114.554 0.091 0.000 2.758 186 T HA 0.335 4.685 4.350 -0.001 0.000 0.285 186 T C -0.275 174.483 174.700 0.097 0.000 0.981 186 T CA -0.555 61.592 62.100 0.077 0.000 0.965 186 T CB 1.007 69.903 68.868 0.045 0.000 0.927 186 T HN 0.105 nan 8.240 nan 0.000 0.448 187 V N 4.486 124.470 119.914 0.118 0.000 2.435 187 V HA 0.494 4.614 4.120 -0.001 0.000 0.290 187 V C -0.168 175.983 176.094 0.096 0.000 1.030 187 V CA -0.672 61.734 62.300 0.176 0.000 0.881 187 V CB 1.865 33.822 31.823 0.223 0.000 0.983 187 V HN 0.656 nan 8.190 nan 0.000 0.445 188 V N 6.521 126.467 119.914 0.052 0.000 2.448 188 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 188 V C -0.289 175.804 176.094 -0.002 0.000 1.025 188 V CA -0.424 61.868 62.300 -0.013 0.000 0.859 188 V CB 1.802 33.566 31.823 -0.099 0.000 0.988 188 V HN 0.676 nan 8.190 nan 0.000 0.431 189 I N 4.516 125.105 120.570 0.032 0.000 2.378 189 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 189 I C -0.086 176.045 176.117 0.024 0.000 0.992 189 I CA -0.360 60.972 61.300 0.054 0.000 1.154 189 I CB 1.691 39.758 38.000 0.111 0.000 1.315 189 I HN 0.577 nan 8.210 nan 0.000 0.448 190 Q N 5.364 125.176 119.800 0.021 0.000 2.368 190 Q HA 0.636 4.975 4.340 -0.001 0.000 0.256 190 Q C 0.016 176.042 176.000 0.044 0.000 0.980 190 Q CA -0.606 55.211 55.803 0.023 0.000 0.887 190 Q CB 1.785 30.539 28.738 0.026 0.000 1.221 190 Q HN 0.918 nan 8.270 nan 0.000 0.458 191 G N 1.024 109.848 108.800 0.041 0.000 2.640 191 G HA2 0.158 4.118 3.960 -0.001 0.000 0.686 191 G HA3 0.158 4.118 3.960 -0.001 0.000 0.686 191 G C -0.727 174.205 174.900 0.053 0.000 1.229 191 G CA -0.426 44.703 45.100 0.049 0.000 0.796 191 G HN 0.649 nan 8.290 nan 0.000 0.654 192 A N 0.709 123.559 122.820 0.050 0.000 2.806 192 A HA 0.816 5.135 4.320 -0.001 0.000 0.266 192 A C 1.015 178.631 177.584 0.054 0.000 0.926 192 A CA 1.110 53.176 52.037 0.047 0.000 1.068 192 A CB -0.049 18.970 19.000 0.031 0.000 1.189 192 A HN 2.223 nan 8.150 nan 0.000 0.481 193 G N -0.034 108.808 108.800 0.069 0.000 2.525 193 G HA2 0.489 4.448 3.960 -0.001 0.000 0.287 193 G HA3 0.489 4.448 3.960 -0.001 0.000 0.287 193 G C -1.315 173.650 174.900 0.109 0.000 1.350 193 G CA -1.275 43.873 45.100 0.080 0.000 1.039 193 G HN 0.060 nan 8.290 nan 0.000 0.513 194 P HA -0.132 nan 4.420 nan 0.000 0.216 194 P C 2.110 179.583 177.300 0.289 0.000 1.153 194 P CA 0.601 63.834 63.100 0.223 0.000 0.858 194 P CB 0.095 31.918 31.700 0.205 0.000 0.789 195 L N -0.276 121.058 121.223 0.185 0.000 1.989 195 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 195 L C 2.328 179.318 176.870 0.200 0.000 1.071 195 L CA 2.590 57.531 54.840 0.169 0.000 0.749 195 L CB -1.643 40.478 42.059 0.104 0.000 0.890 195 L HN -0.031 nan 8.230 nan 0.000 0.431 196 G N -0.750 108.142 108.800 0.155 0.000 2.408 196 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 196 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 196 G C 1.589 176.565 174.900 0.126 0.000 1.150 196 G CA 1.012 46.197 45.100 0.141 0.000 0.776 196 G HN 0.438 nan 8.290 nan 0.000 0.542 197 L N -0.940 120.348 121.223 0.107 0.000 2.056 197 L HA 0.058 4.398 4.340 -0.001 0.000 0.207 197 L C 2.633 179.489 176.870 -0.023 0.000 1.078 197 L CA 0.646 55.500 54.840 0.023 0.000 0.749 197 L CB -0.449 41.602 42.059 -0.013 0.000 0.901 197 L HN 0.100 nan 8.230 nan 0.000 0.433 198 F N 0.622 120.576 119.950 0.007 0.000 2.126 198 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 198 F C 2.504 178.271 175.800 -0.054 0.000 1.096 198 F CA 1.630 59.621 58.000 -0.016 0.000 1.255 198 F CB -0.958 38.050 39.000 0.013 0.000 0.997 198 F HN 0.048 nan 8.300 nan 0.000 0.479 199 G N -0.357 108.560 108.800 0.195 0.000 2.469 199 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 199 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 199 G C 1.814 176.680 174.900 -0.057 0.000 1.136 199 G CA 1.238 46.419 45.100 0.136 0.000 0.759 199 G HN 0.268 nan 8.290 nan 0.000 0.562 200 V N 0.450 120.351 119.914 -0.023 0.000 2.255 200 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 200 V C 3.027 179.019 176.094 -0.169 0.000 1.051 200 V CA 1.739 63.992 62.300 -0.078 0.000 1.018 200 V CB -0.543 31.245 31.823 -0.059 0.000 0.641 200 V HN 0.267 nan 8.190 nan 0.000 0.445 201 V N -0.443 119.359 119.914 -0.186 0.000 2.427 201 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 201 V C 2.137 178.079 176.094 -0.253 0.000 1.051 201 V CA 1.944 64.120 62.300 -0.208 0.000 1.048 201 V CB -0.439 31.243 31.823 -0.235 0.000 0.666 201 V HN 0.432 nan 8.190 nan 0.000 0.456 202 I N 0.475 120.849 120.570 -0.326 0.000 2.202 202 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 202 I C 2.708 178.375 176.117 -0.750 0.000 1.091 202 I CA 1.451 62.455 61.300 -0.494 0.000 1.368 202 I CB -0.618 37.023 38.000 -0.600 0.000 1.058 202 I HN 0.271 nan 8.210 nan 0.000 0.410 203 A N 0.752 123.011 122.820 -0.935 0.000 1.892 203 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 203 A C 2.422 179.760 177.584 -0.410 0.000 1.188 203 A CA 1.598 53.183 52.037 -0.752 0.000 0.631 203 A CB -0.566 18.228 19.000 -0.343 0.000 0.822 203 A HN 0.254 nan 8.150 nan 0.000 0.447 204 R N -0.166 120.166 120.500 -0.279 0.000 2.073 204 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 204 R C 2.455 178.655 176.300 -0.167 0.000 1.134 204 R CA 1.662 57.657 56.100 -0.175 0.000 0.952 204 R CB -0.879 29.336 30.300 -0.141 0.000 0.850 204 R HN 0.561 nan 8.270 nan 0.000 0.433 205 S N 1.071 116.649 115.700 -0.203 0.000 2.423 205 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 205 S C 1.835 176.357 174.600 -0.131 0.000 1.014 205 S CA 0.699 58.806 58.200 -0.155 0.000 0.965 205 S CB 0.008 63.114 63.200 -0.157 0.000 0.785 205 S HN 0.240 nan 8.310 nan 0.000 0.495 206 L N 0.438 121.546 121.223 -0.193 0.000 2.591 206 L HA 0.258 4.597 4.340 -0.001 0.000 0.228 206 L C 1.517 178.379 176.870 -0.012 0.000 1.133 206 L CA 0.358 55.133 54.840 -0.108 0.000 0.880 206 L CB -0.198 41.736 42.059 -0.208 0.000 1.033 206 L HN 0.483 nan 8.230 nan 0.000 0.450 207 G N -0.019 108.756 108.800 -0.043 0.000 2.138 207 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.193 207 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.193 207 G C 0.376 175.313 174.900 0.060 0.000 0.998 207 G CA -0.191 44.922 45.100 0.022 0.000 0.668 207 G HN 0.431 nan 8.290 nan 0.000 0.516 208 A N 0.037 122.875 122.820 0.031 0.000 2.531 208 A HA 0.549 4.868 4.320 -0.001 0.000 0.236 208 A C 1.226 178.843 177.584 0.055 0.000 1.062 208 A CA 1.398 53.488 52.037 0.088 0.000 0.760 208 A CB 0.312 19.329 19.000 0.029 0.000 0.995 208 A HN 0.702 nan 8.150 nan 0.000 0.501 209 E N 1.641 121.885 120.200 0.073 0.000 2.046 209 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 209 E C -0.120 176.500 176.600 0.033 0.000 0.982 209 E CA 1.242 57.671 56.400 0.048 0.000 0.800 209 E CB 0.011 29.745 29.700 0.056 0.000 0.756 209 E HN 0.849 nan 8.360 nan 0.000 0.449 210 N N -0.712 118.012 118.700 0.041 0.000 2.249 210 N HA 0.348 5.087 4.740 -0.001 0.000 0.296 210 N C -1.888 173.639 175.510 0.029 0.000 1.051 210 N CA -0.620 52.445 53.050 0.025 0.000 0.815 210 N CB 2.829 41.328 38.487 0.021 0.000 1.487 210 N HN -0.178 nan 8.380 nan 0.000 0.475 211 V N 2.660 122.582 119.914 0.013 0.000 2.443 211 V HA 0.508 4.628 4.120 -0.001 0.000 0.293 211 V C -0.601 175.500 176.094 0.011 0.000 1.021 211 V CA -0.538 61.773 62.300 0.018 0.000 0.848 211 V CB 0.928 32.749 31.823 -0.004 0.000 0.998 211 V HN 0.578 nan 8.190 nan 0.000 0.424 212 I N 4.914 125.495 120.570 0.017 0.000 2.474 212 I HA 0.615 4.784 4.170 -0.001 0.000 0.294 212 I C -0.591 175.530 176.117 0.008 0.000 1.005 212 I CA -0.791 60.511 61.300 0.003 0.000 1.113 212 I CB 2.284 40.280 38.000 -0.008 0.000 1.289 212 I HN 0.277 nan 8.210 nan 0.000 0.436 213 V N 6.862 126.779 119.914 0.004 0.000 2.540 213 V HA 0.498 4.618 4.120 -0.001 0.000 0.302 213 V C -0.204 175.891 176.094 0.001 0.000 1.035 213 V CA -0.528 61.778 62.300 0.009 0.000 0.873 213 V CB 1.988 33.819 31.823 0.013 0.000 0.992 213 V HN 0.460 nan 8.190 nan 0.000 0.428 214 I N 4.177 124.747 120.570 0.001 0.000 2.362 214 I HA 0.846 5.016 4.170 -0.001 0.000 0.289 214 I C 0.234 176.356 176.117 0.008 0.000 0.994 214 I CA -0.123 61.176 61.300 -0.002 0.000 1.158 214 I CB 1.587 39.579 38.000 -0.014 0.000 1.315 214 I HN 0.805 nan 8.210 nan 0.000 0.451 215 A N 3.941 126.766 122.820 0.010 0.000 2.493 215 A HA 0.759 5.079 4.320 -0.001 0.000 0.300 215 A C 0.330 177.923 177.584 0.014 0.000 1.152 215 A CA -0.041 52.006 52.037 0.016 0.000 0.643 215 A CB 0.724 19.737 19.000 0.022 0.000 1.316 215 A HN 0.694 nan 8.150 nan 0.000 0.469 216 G N -0.633 108.178 108.800 0.017 0.000 2.939 216 G HA2 0.392 4.352 3.960 -0.001 0.000 0.216 216 G HA3 0.392 4.352 3.960 -0.001 0.000 0.216 216 G C 0.481 175.390 174.900 0.015 0.000 1.125 216 G CA 1.137 46.246 45.100 0.016 0.000 0.766 216 G HN 1.188 nan 8.290 nan 0.000 0.541 217 S N 0.904 116.614 115.700 0.016 0.000 2.438 217 S HA 0.507 4.977 4.470 -0.001 0.000 0.316 217 S C -1.376 173.231 174.600 0.011 0.000 1.084 217 S CA -1.435 56.774 58.200 0.015 0.000 1.107 217 S CB 1.987 65.199 63.200 0.020 0.000 0.981 217 S HN -0.086 nan 8.310 nan 0.000 0.466 218 P HA -0.070 nan 4.420 nan 0.000 0.216 218 P C 0.876 178.178 177.300 0.004 0.000 1.150 218 P CA 1.283 64.386 63.100 0.005 0.000 0.837 218 P CB -0.005 31.698 31.700 0.004 0.000 0.786 219 N N -0.709 117.995 118.700 0.007 0.000 2.120 219 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 219 N C 1.840 177.353 175.510 0.005 0.000 1.024 219 N CA 0.784 53.837 53.050 0.006 0.000 0.852 219 N CB -0.188 38.304 38.487 0.010 0.000 1.003 219 N HN 0.109 nan 8.380 nan 0.000 0.424 220 R N 0.672 121.178 120.500 0.010 0.000 2.090 220 R HA 0.003 4.342 4.340 -0.001 0.000 0.228 220 R C 2.135 178.437 176.300 0.004 0.000 1.110 220 R CA 0.687 56.794 56.100 0.010 0.000 0.973 220 R CB -0.297 30.015 30.300 0.019 0.000 0.869 220 R HN 0.265 nan 8.270 nan 0.000 0.440 221 L N 0.843 122.068 121.223 0.004 0.000 2.093 221 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 221 L C 2.630 179.496 176.870 -0.007 0.000 1.085 221 L CA 1.279 56.119 54.840 -0.000 0.000 0.755 221 L CB -0.390 41.669 42.059 0.001 0.000 0.904 221 L HN 0.153 nan 8.230 nan 0.000 0.435 222 K N 0.445 120.841 120.400 -0.007 0.000 2.057 222 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 222 K C 2.159 178.748 176.600 -0.017 0.000 1.049 222 K CA 1.278 57.559 56.287 -0.012 0.000 0.931 222 K CB -0.079 32.415 32.500 -0.010 0.000 0.714 222 K HN 0.066 nan 8.250 nan 0.000 0.440 223 L N 0.980 122.193 121.223 -0.017 0.000 2.046 223 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 223 L C 2.163 179.013 176.870 -0.034 0.000 1.077 223 L CA 2.089 56.913 54.840 -0.026 0.000 0.747 223 L CB -0.780 41.266 42.059 -0.022 0.000 0.896 223 L HN 0.226 nan 8.230 nan 0.000 0.432 224 A N -0.808 121.996 122.820 -0.025 0.000 1.902 224 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 224 A C 2.152 179.716 177.584 -0.033 0.000 1.181 224 A CA 1.811 53.831 52.037 -0.029 0.000 0.623 224 A CB -0.629 18.363 19.000 -0.013 0.000 0.818 224 A HN 0.614 nan 8.150 nan 0.000 0.443 225 E N -0.230 119.954 120.200 -0.027 0.000 2.051 225 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 225 E C 1.972 178.551 176.600 -0.035 0.000 0.991 225 E CA 1.435 57.819 56.400 -0.028 0.000 0.799 225 E CB -0.216 29.471 29.700 -0.022 0.000 0.748 225 E HN 0.736 nan 8.360 nan 0.000 0.449 226 E N 0.475 120.653 120.200 -0.036 0.000 2.153 226 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 226 E C 2.026 178.594 176.600 -0.053 0.000 0.988 226 E CA 1.092 57.467 56.400 -0.041 0.000 0.811 226 E CB -0.181 29.495 29.700 -0.038 0.000 0.746 226 E HN 0.484 nan 8.360 nan 0.000 0.466 227 I N -4.430 116.101 120.570 -0.064 0.000 3.928 227 I HA 0.406 4.576 4.170 -0.001 0.000 0.335 227 I C 1.069 177.134 176.117 -0.087 0.000 1.325 227 I CA 0.417 61.665 61.300 -0.086 0.000 1.107 227 I CB 0.759 38.689 38.000 -0.117 0.000 1.014 227 I HN 0.090 nan 8.210 nan 0.000 0.400 228 G N 1.180 109.939 108.800 -0.067 0.000 2.425 228 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.177 228 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.177 228 G C 0.413 175.283 174.900 -0.050 0.000 0.999 228 G CA -0.192 44.870 45.100 -0.064 0.000 0.723 228 G HN 0.686 nan 8.290 nan 0.000 0.491 229 A N 0.755 123.550 122.820 -0.041 0.000 2.477 229 A HA 0.512 4.832 4.320 -0.001 0.000 0.246 229 A C 1.150 178.720 177.584 -0.023 0.000 1.078 229 A CA 0.833 52.853 52.037 -0.028 0.000 0.770 229 A CB 0.274 19.262 19.000 -0.020 0.000 1.011 229 A HN 0.191 nan 8.150 nan 0.000 0.494 230 D N 0.047 120.437 120.400 -0.018 0.000 2.194 230 D HA 0.059 4.699 4.640 -0.001 0.000 0.204 230 D C -0.021 176.270 176.300 -0.014 0.000 0.964 230 D CA 1.283 55.273 54.000 -0.015 0.000 0.846 230 D CB 0.133 40.926 40.800 -0.011 0.000 0.962 230 D HN 0.350 nan 8.370 nan 0.000 0.490 231 L N 0.057 121.272 121.223 -0.013 0.000 2.549 231 L HA 0.261 4.600 4.340 -0.001 0.000 0.259 231 L C -1.096 175.768 176.870 -0.011 0.000 0.934 231 L CA -0.381 54.451 54.840 -0.013 0.000 0.865 231 L CB 2.203 44.253 42.059 -0.015 0.000 1.352 231 L HN -0.123 nan 8.230 nan 0.000 0.410 232 T N 2.258 116.806 114.554 -0.010 0.000 2.887 232 T HA 0.814 5.164 4.350 -0.001 0.000 0.288 232 T C -0.800 173.895 174.700 -0.009 0.000 1.021 232 T CA -0.681 61.414 62.100 -0.008 0.000 1.000 232 T CB 1.453 70.317 68.868 -0.006 0.000 1.034 232 T HN 0.560 nan 8.240 nan 0.000 0.467 233 L N 2.946 124.164 121.223 -0.008 0.000 2.404 233 L HA 0.463 4.802 4.340 -0.001 0.000 0.272 233 L C -0.199 176.668 176.870 -0.005 0.000 0.980 233 L CA -1.006 53.829 54.840 -0.009 0.000 0.836 233 L CB 1.807 43.858 42.059 -0.014 0.000 1.238 233 L HN 0.697 nan 8.230 nan 0.000 0.408 234 N N 3.128 121.827 118.700 -0.003 0.000 2.401 234 N HA 0.126 4.866 4.740 -0.001 0.000 0.255 234 N C 0.875 176.386 175.510 0.001 0.000 1.110 234 N CA 0.114 53.164 53.050 0.001 0.000 0.949 234 N CB 1.327 39.815 38.487 0.002 0.000 1.110 234 N HN 0.577 nan 8.380 nan 0.000 0.490 235 R N 3.041 123.543 120.500 0.004 0.000 2.148 235 R HA 0.024 4.363 4.340 -0.001 0.000 0.227 235 R C 1.238 177.542 176.300 0.007 0.000 1.103 235 R CA 1.163 57.266 56.100 0.004 0.000 0.983 235 R CB 0.282 30.587 30.300 0.007 0.000 0.874 235 R HN 0.560 nan 8.270 nan 0.000 0.451 236 R N -0.465 120.040 120.500 0.008 0.000 2.240 236 R HA 0.007 4.347 4.340 -0.001 0.000 0.203 236 R C 0.677 176.981 176.300 0.007 0.000 1.011 236 R CA 0.590 56.696 56.100 0.009 0.000 1.007 236 R CB 0.326 30.632 30.300 0.010 0.000 0.911 236 R HN 0.135 nan 8.270 nan 0.000 0.468 237 E N 0.258 120.461 120.200 0.005 0.000 2.583 237 E HA 0.064 4.414 4.350 -0.001 0.000 0.213 237 E C 0.019 176.619 176.600 0.001 0.000 0.989 237 E CA 0.301 56.703 56.400 0.003 0.000 0.991 237 E CB 1.388 31.089 29.700 0.002 0.000 1.040 237 E HN 0.225 nan 8.360 nan 0.000 0.481 238 T N -1.458 113.097 114.554 0.001 0.000 2.906 238 T HA 0.519 4.868 4.350 -0.001 0.000 0.295 238 T C 0.215 174.915 174.700 0.000 0.000 1.075 238 T CA -0.864 61.236 62.100 -0.001 0.000 1.005 238 T CB 2.032 70.897 68.868 -0.004 0.000 1.136 238 T HN -0.055 nan 8.240 nan 0.000 0.498 239 S N 0.493 116.193 115.700 -0.000 0.000 2.632 239 S HA 0.364 4.833 4.470 -0.001 0.000 0.271 239 S C 1.437 176.036 174.600 -0.001 0.000 1.260 239 S CA -0.622 57.579 58.200 0.002 0.000 1.010 239 S CB 0.833 64.035 63.200 0.003 0.000 0.965 239 S HN 0.606 nan 8.310 nan 0.000 0.534 240 V N 2.172 122.087 119.914 0.001 0.000 2.324 240 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 240 V C 2.491 178.581 176.094 -0.007 0.000 1.060 240 V CA 2.516 64.814 62.300 -0.003 0.000 1.042 240 V CB -1.369 30.456 31.823 0.004 0.000 0.650 240 V HN 0.916 nan 8.190 nan 0.000 0.450 241 E N 0.037 120.236 120.200 -0.001 0.000 2.072 241 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 241 E C 2.146 178.742 176.600 -0.007 0.000 0.985 241 E CA 1.223 57.622 56.400 -0.002 0.000 0.801 241 E CB -0.301 29.401 29.700 0.003 0.000 0.750 241 E HN 0.670 nan 8.360 nan 0.000 0.452 242 E N 0.721 120.917 120.200 -0.007 0.000 2.077 242 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 242 E C 2.148 178.738 176.600 -0.016 0.000 0.989 242 E CA 0.881 57.275 56.400 -0.010 0.000 0.800 242 E CB -0.100 29.595 29.700 -0.008 0.000 0.746 242 E HN 0.183 nan 8.360 nan 0.000 0.452 243 R N 0.439 120.929 120.500 -0.017 0.000 2.092 243 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 243 R C 2.472 178.752 176.300 -0.032 0.000 1.119 243 R CA 0.891 56.976 56.100 -0.024 0.000 0.970 243 R CB -0.235 30.050 30.300 -0.026 0.000 0.864 243 R HN 0.058 nan 8.270 nan 0.000 0.440 244 R N 1.252 121.734 120.500 -0.031 0.000 2.081 244 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 244 R C 2.269 178.550 176.300 -0.030 0.000 1.131 244 R CA 1.330 57.409 56.100 -0.035 0.000 0.960 244 R CB -0.030 30.252 30.300 -0.029 0.000 0.856 244 R HN -0.068 nan 8.270 nan 0.000 0.436 245 K N 0.412 120.799 120.400 -0.023 0.000 2.063 245 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 245 K C 1.820 178.402 176.600 -0.031 0.000 1.048 245 K CA 1.624 57.897 56.287 -0.023 0.000 0.928 245 K CB -0.243 32.247 32.500 -0.017 0.000 0.713 245 K HN 0.292 nan 8.250 nan 0.000 0.442 246 A N 1.027 123.829 122.820 -0.031 0.000 1.902 246 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 246 A C 2.273 179.831 177.584 -0.043 0.000 1.181 246 A CA 1.405 53.421 52.037 -0.035 0.000 0.623 246 A CB -0.460 18.522 19.000 -0.030 0.000 0.818 246 A HN 0.310 nan 8.150 nan 0.000 0.443 247 I N -0.791 119.753 120.570 -0.043 0.000 2.353 247 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 247 I C 2.461 178.548 176.117 -0.049 0.000 1.119 247 I CA 0.829 62.101 61.300 -0.047 0.000 1.417 247 I CB -0.191 37.776 38.000 -0.054 0.000 1.078 247 I HN 0.228 nan 8.210 nan 0.000 0.421 248 M N -0.169 119.404 119.600 -0.045 0.000 2.159 248 M HA -0.191 4.289 4.480 -0.001 0.000 0.263 248 M C 1.775 178.036 176.300 -0.065 0.000 1.063 248 M CA 1.665 56.941 55.300 -0.040 0.000 1.110 248 M CB -1.197 31.387 32.600 -0.026 0.000 1.374 248 M HN 0.150 nan 8.290 nan 0.000 0.411 249 D N 0.231 120.585 120.400 -0.076 0.000 2.144 249 D HA -0.040 4.600 4.640 -0.001 0.000 0.200 249 D C 2.142 178.329 176.300 -0.189 0.000 0.978 249 D CA 1.043 54.976 54.000 -0.112 0.000 0.833 249 D CB -0.111 40.640 40.800 -0.082 0.000 0.961 249 D HN 0.349 nan 8.370 nan 0.000 0.470 250 I N 0.511 120.999 120.570 -0.137 0.000 2.439 250 I HA -0.162 4.008 4.170 -0.001 0.000 0.251 250 I C 1.640 177.666 176.117 -0.151 0.000 1.139 250 I CA 1.258 62.477 61.300 -0.135 0.000 1.438 250 I CB -0.078 37.883 38.000 -0.066 0.000 1.085 250 I HN 0.039 nan 8.210 nan 0.000 0.427 251 T N -3.561 110.933 114.554 -0.100 0.000 3.214 251 T HA 0.136 4.485 4.350 -0.001 0.000 0.264 251 T C 0.462 175.210 174.700 0.082 0.000 1.012 251 T CA -0.362 61.744 62.100 0.011 0.000 0.901 251 T CB -0.314 68.565 68.868 0.019 0.000 1.070 251 T HN 0.305 nan 8.240 nan 0.000 0.561 252 H N 0.965 120.037 119.070 0.002 0.000 2.713 252 H HA -0.213 4.343 4.556 -0.001 0.000 0.311 252 H C 1.562 176.892 175.328 0.003 0.000 1.175 252 H CA 1.096 57.146 56.048 0.004 0.000 1.143 252 H CB -1.791 27.974 29.762 0.006 0.000 1.434 252 H HN 0.951 nan 8.280 nan 0.000 0.418 253 G N -0.587 108.240 108.800 0.045 0.000 2.176 253 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.253 253 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.253 253 G C 1.265 176.186 174.900 0.035 0.000 0.979 253 G CA 0.637 45.758 45.100 0.035 0.000 0.641 253 G HN 0.541 nan 8.290 nan 0.000 0.530 254 R N 0.146 120.672 120.500 0.043 0.000 2.105 254 R HA 0.449 4.789 4.340 -0.001 0.000 0.214 254 R C 1.554 177.860 176.300 0.011 0.000 1.091 254 R CA 1.072 57.193 56.100 0.035 0.000 1.007 254 R CB 0.072 30.401 30.300 0.049 0.000 0.912 254 R HN 1.523 nan 8.270 nan 0.000 0.450 255 G N 0.181 108.980 108.800 -0.002 0.000 2.592 255 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.684 255 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.684 255 G C -0.928 173.956 174.900 -0.027 0.000 1.291 255 G CA -0.610 44.473 45.100 -0.029 0.000 0.891 255 G HN 0.396 nan 8.290 nan 0.000 0.544 256 A N -0.357 122.426 122.820 -0.062 0.000 2.425 256 A HA 0.557 4.876 4.320 -0.001 0.000 0.249 256 A C 1.238 178.802 177.584 -0.034 0.000 1.084 256 A CA 0.929 52.933 52.037 -0.055 0.000 0.781 256 A CB 0.221 19.151 19.000 -0.116 0.000 1.019 256 A HN 0.654 nan 8.150 nan 0.000 0.490 257 D N 0.087 120.498 120.400 0.018 0.000 2.162 257 D HA 0.034 4.673 4.640 -0.001 0.000 0.203 257 D C -0.272 176.070 176.300 0.070 0.000 0.967 257 D CA 1.670 55.707 54.000 0.062 0.000 0.840 257 D CB 0.119 40.968 40.800 0.081 0.000 0.972 257 D HN 0.468 nan 8.370 nan 0.000 0.482 258 F N 0.587 120.437 119.950 -0.167 0.000 2.574 258 F HA 0.426 4.952 4.527 -0.001 0.000 0.313 258 F C -1.567 174.102 175.800 -0.217 0.000 1.130 258 F CA -0.885 56.978 58.000 -0.228 0.000 0.936 258 F CB 1.458 40.218 39.000 -0.400 0.000 1.219 258 F HN -0.337 nan 8.300 nan 0.000 0.445 259 I N 6.873 126.984 120.570 -0.764 0.000 2.465 259 I HA 0.392 4.562 4.170 -0.001 0.000 0.291 259 I C -1.477 174.213 176.117 -0.711 0.000 1.014 259 I CA -1.141 59.758 61.300 -0.669 0.000 1.093 259 I CB 2.043 39.458 38.000 -0.976 0.000 1.267 259 I HN 0.474 nan 8.210 nan 0.000 0.431 260 L N 6.299 127.328 121.223 -0.323 0.000 2.287 260 L HA 0.410 4.750 4.340 -0.001 0.000 0.287 260 L C -0.022 176.856 176.870 0.012 0.000 1.022 260 L CA 0.022 54.776 54.840 -0.142 0.000 0.814 260 L CB 1.198 43.270 42.059 0.023 0.000 1.217 260 L HN 0.514 nan 8.230 nan 0.000 0.420 261 E N 4.853 125.106 120.200 0.090 0.000 2.152 261 E HA 0.451 4.800 4.350 -0.001 0.000 0.285 261 E C -0.790 175.845 176.600 0.059 0.000 1.043 261 E CA 0.035 56.501 56.400 0.109 0.000 0.839 261 E CB 1.418 31.172 29.700 0.091 0.000 1.069 261 E HN 0.753 nan 8.360 nan 0.000 0.399 262 A N 3.532 126.390 122.820 0.064 0.000 2.663 262 A HA 0.131 4.450 4.320 -0.001 0.000 0.273 262 A C 0.839 178.461 177.584 0.063 0.000 0.932 262 A CA 0.134 52.211 52.037 0.067 0.000 1.055 262 A CB -0.071 18.982 19.000 0.088 0.000 1.206 262 A HN 0.602 nan 8.150 nan 0.000 0.485 263 T N -5.175 109.413 114.554 0.056 0.000 3.034 263 T HA 0.413 4.763 4.350 -0.001 0.000 0.248 263 T C 1.609 176.340 174.700 0.053 0.000 1.040 263 T CA 1.130 63.261 62.100 0.053 0.000 1.107 263 T CB 0.177 69.073 68.868 0.048 0.000 0.932 263 T HN 1.741 nan 8.240 nan 0.000 0.474 264 G N 1.234 110.063 108.800 0.047 0.000 2.176 264 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.253 264 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.253 264 G C -0.284 174.637 174.900 0.035 0.000 0.979 264 G CA 0.152 45.278 45.100 0.043 0.000 0.641 264 G HN 0.747 nan 8.290 nan 0.000 0.530 265 D N 0.101 120.523 120.400 0.037 0.000 2.408 265 D HA 0.654 5.294 4.640 -0.001 0.000 0.243 265 D C 1.443 177.765 176.300 0.036 0.000 1.075 265 D CA 0.082 54.103 54.000 0.035 0.000 0.832 265 D CB 1.378 42.202 40.800 0.039 0.000 1.162 265 D HN -0.074 nan 8.370 nan 0.000 0.515 266 S N 2.890 118.610 115.700 0.032 0.000 2.402 266 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 266 S C 1.702 176.336 174.600 0.057 0.000 1.030 266 S CA 0.999 59.221 58.200 0.036 0.000 1.003 266 S CB 0.025 63.245 63.200 0.034 0.000 0.813 266 S HN 0.538 nan 8.310 nan 0.000 0.477 267 R N 1.147 121.682 120.500 0.058 0.000 2.241 267 R HA 0.055 4.394 4.340 -0.001 0.000 0.224 267 R C 2.399 178.736 176.300 0.063 0.000 1.101 267 R CA 0.831 56.972 56.100 0.068 0.000 0.995 267 R CB -0.416 29.919 30.300 0.058 0.000 0.870 267 R HN 0.393 nan 8.270 nan 0.000 0.463 268 A N 1.069 123.924 122.820 0.058 0.000 2.032 268 A HA -0.162 4.158 4.320 -0.001 0.000 0.221 268 A C 1.871 179.510 177.584 0.091 0.000 1.165 268 A CA 1.230 53.306 52.037 0.064 0.000 0.645 268 A CB -0.261 18.782 19.000 0.071 0.000 0.807 268 A HN 0.131 nan 8.150 nan 0.000 0.453 269 L N -0.468 120.808 121.223 0.090 0.000 2.275 269 L HA -0.072 4.268 4.340 -0.001 0.000 0.215 269 L C 2.295 179.126 176.870 -0.065 0.000 1.119 269 L CA 1.001 55.904 54.840 0.105 0.000 0.790 269 L CB -0.537 41.595 42.059 0.122 0.000 0.919 269 L HN 0.391 nan 8.230 nan 0.000 0.443 270 L N -1.088 120.114 121.223 -0.036 0.000 2.056 270 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 270 L C 2.492 179.234 176.870 -0.213 0.000 1.078 270 L CA 1.456 56.239 54.840 -0.097 0.000 0.749 270 L CB -0.476 41.651 42.059 0.114 0.000 0.901 270 L HN 0.365 nan 8.230 nan 0.000 0.433 271 E N 0.424 120.561 120.200 -0.105 0.000 2.060 271 E HA -0.118 4.232 4.350 -0.001 0.000 0.189 271 E C 2.227 178.722 176.600 -0.176 0.000 0.974 271 E CA 0.881 57.215 56.400 -0.109 0.000 0.808 271 E CB -0.117 29.552 29.700 -0.050 0.000 0.768 271 E HN 0.364 nan 8.360 nan 0.000 0.453 272 G N 0.357 109.080 108.800 -0.128 0.000 2.442 272 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 272 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 272 G C 1.701 176.398 174.900 -0.338 0.000 1.141 272 G CA 1.044 46.002 45.100 -0.238 0.000 0.763 272 G HN 0.259 nan 8.290 nan 0.000 0.554 273 S N 0.525 116.027 115.700 -0.329 0.000 2.399 273 S HA -0.044 4.425 4.470 -0.001 0.000 0.231 273 S C 2.059 176.318 174.600 -0.568 0.000 1.022 273 S CA 0.996 58.866 58.200 -0.550 0.000 0.983 273 S CB -0.077 62.343 63.200 -1.302 0.000 0.803 273 S HN 0.401 nan 8.310 nan 0.000 0.480 274 E N 0.899 120.814 120.200 -0.475 0.000 2.435 274 E HA 0.132 4.482 4.350 -0.001 0.000 0.195 274 E C 1.612 178.116 176.600 -0.160 0.000 1.029 274 E CA 0.256 56.518 56.400 -0.230 0.000 0.865 274 E CB -0.081 29.550 29.700 -0.115 0.000 0.833 274 E HN 0.496 nan 8.360 nan 0.000 0.510 275 L N 0.300 121.398 121.223 -0.208 0.000 2.446 275 L HA 0.066 4.405 4.340 -0.001 0.000 0.219 275 L C 0.962 177.722 176.870 -0.184 0.000 1.116 275 L CA -0.198 54.536 54.840 -0.177 0.000 0.844 275 L CB 0.013 41.951 42.059 -0.203 0.000 0.970 275 L HN 0.059 nan 8.230 nan 0.000 0.457 276 L N 1.732 122.817 121.223 -0.230 0.000 2.367 276 L HA 0.160 4.499 4.340 -0.001 0.000 0.275 276 L C 0.865 177.674 176.870 -0.102 0.000 1.129 276 L CA 0.004 54.716 54.840 -0.213 0.000 0.839 276 L CB 0.604 42.495 42.059 -0.280 0.000 1.133 276 L HN 0.187 nan 8.230 nan 0.000 0.453 277 R N 4.237 124.698 120.500 -0.064 0.000 2.707 277 R HA 0.299 4.638 4.340 -0.001 0.000 0.270 277 R C -0.392 175.911 176.300 0.005 0.000 1.083 277 R CA -0.469 55.622 56.100 -0.015 0.000 1.182 277 R CB 0.267 30.572 30.300 0.008 0.000 1.084 277 R HN 0.548 nan 8.270 nan 0.000 0.528 278 R N 0.605 121.117 120.500 0.020 0.000 2.502 278 R HA 0.063 4.403 4.340 -0.001 0.000 0.292 278 R C 0.740 177.066 176.300 0.043 0.000 0.998 278 R CA 1.334 57.453 56.100 0.032 0.000 1.056 278 R CB 0.343 30.659 30.300 0.026 0.000 0.939 278 R HN 1.033 nan 8.270 nan 0.000 0.411 279 G N 1.941 110.775 108.800 0.056 0.000 2.176 279 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 279 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 279 G C 0.550 175.513 174.900 0.106 0.000 0.979 279 G CA -0.125 45.020 45.100 0.075 0.000 0.641 279 G HN 0.889 nan 8.290 nan 0.000 0.530 280 G N -0.853 107.995 108.800 0.081 0.000 2.611 280 G HA2 0.551 4.511 3.960 -0.001 0.000 0.273 280 G HA3 0.551 4.511 3.960 -0.001 0.000 0.273 280 G C -0.610 174.367 174.900 0.129 0.000 1.305 280 G CA -0.252 44.911 45.100 0.104 0.000 1.010 280 G HN 0.813 nan 8.290 nan 0.000 0.509 281 F N -0.211 119.709 119.950 -0.049 0.000 2.536 281 F HA 0.488 5.014 4.527 -0.001 0.000 0.322 281 F C -1.613 173.977 175.800 -0.351 0.000 1.144 281 F CA -1.157 56.808 58.000 -0.058 0.000 0.924 281 F CB 1.892 41.042 39.000 0.251 0.000 1.181 281 F HN 0.355 nan 8.300 nan 0.000 0.438 282 Y N 4.658 124.534 120.300 -0.707 0.000 2.356 282 Y HA 0.478 5.028 4.550 -0.001 0.000 0.334 282 Y C -0.464 175.056 175.900 -0.633 0.000 0.958 282 Y CA -1.238 56.404 58.100 -0.764 0.000 1.196 282 Y CB 1.259 39.067 38.460 -1.088 0.000 1.137 282 Y HN 0.433 nan 8.280 nan 0.000 0.485 283 S N 4.724 120.265 115.700 -0.265 0.000 2.452 283 S HA 0.480 4.950 4.470 -0.001 0.000 0.284 283 S C -0.668 173.864 174.600 -0.114 0.000 1.171 283 S CA -0.578 57.535 58.200 -0.146 0.000 1.064 283 S CB 0.655 63.820 63.200 -0.059 0.000 0.967 283 S HN 0.382 nan 8.310 nan 0.000 0.484 284 V N 3.489 123.323 119.914 -0.132 0.000 2.313 284 V HA 0.571 4.690 4.120 -0.001 0.000 0.278 284 V C 0.582 176.639 176.094 -0.062 0.000 1.017 284 V CA -0.391 61.836 62.300 -0.123 0.000 0.823 284 V CB 0.750 32.461 31.823 -0.187 0.000 1.010 284 V HN 1.014 nan 8.190 nan 0.000 0.443 285 A N 3.222 126.021 122.820 -0.035 0.000 2.551 285 A HA 0.523 4.842 4.320 -0.001 0.000 0.252 285 A C 1.725 179.310 177.584 0.003 0.000 1.199 285 A CA 0.699 52.721 52.037 -0.025 0.000 0.972 285 A CB 0.449 19.426 19.000 -0.038 0.000 1.153 285 A HN 0.788 nan 8.150 nan 0.000 0.559 286 G N -0.276 108.534 108.800 0.017 0.000 2.559 286 G HA2 0.300 4.259 3.960 -0.001 0.000 0.209 286 G HA3 0.300 4.259 3.960 -0.001 0.000 0.209 286 G C 0.510 175.431 174.900 0.035 0.000 1.151 286 G CA 0.517 45.636 45.100 0.031 0.000 0.824 286 G HN 0.194 nan 8.290 nan 0.000 0.543 287 V N 1.739 121.671 119.914 0.030 0.000 2.557 287 V HA 0.352 4.472 4.120 -0.001 0.000 0.301 287 V C 1.093 177.218 176.094 0.052 0.000 1.026 287 V CA 0.984 63.302 62.300 0.031 0.000 1.137 287 V CB 1.103 32.938 31.823 0.019 0.000 0.917 287 V HN 0.413 nan 8.190 nan 0.000 0.484 288 A N 4.771 127.614 122.820 0.039 0.000 2.600 288 A HA 0.607 4.926 4.320 -0.001 0.000 0.252 288 A C 0.145 177.748 177.584 0.032 0.000 1.200 288 A CA 0.495 52.569 52.037 0.061 0.000 0.981 288 A CB 0.590 19.611 19.000 0.035 0.000 1.207 288 A HN 1.135 nan 8.150 nan 0.000 0.577 289 V N -3.819 116.091 119.914 -0.007 0.000 3.049 289 V HA 0.674 4.794 4.120 -0.001 0.000 0.309 289 V C -3.370 172.707 176.094 -0.028 0.000 1.148 289 V CA -2.641 59.637 62.300 -0.037 0.000 0.990 289 V CB 1.087 32.849 31.823 -0.100 0.000 1.039 289 V HN 0.033 nan 8.190 nan 0.000 0.430 290 P HA 0.326 nan 4.420 nan 0.000 0.264 290 P C -0.727 176.557 177.300 -0.028 0.000 1.193 290 P CA 0.402 63.481 63.100 -0.034 0.000 0.763 290 P CB 0.246 31.922 31.700 -0.040 0.000 0.810 291 Q N 1.066 120.854 119.800 -0.020 0.000 2.496 291 Q HA 0.299 4.638 4.340 -0.001 0.000 0.286 291 Q C -0.695 175.301 176.000 -0.006 0.000 1.103 291 Q CA -1.087 54.709 55.803 -0.010 0.000 0.813 291 Q CB 1.476 30.213 28.738 -0.002 0.000 1.444 291 Q HN 0.390 nan 8.270 nan 0.000 0.443 292 D N 2.503 122.904 120.400 0.001 0.000 2.472 292 D HA 0.072 4.712 4.640 -0.001 0.000 0.237 292 D C -2.105 174.201 176.300 0.011 0.000 1.141 292 D CA -0.586 53.417 54.000 0.005 0.000 0.875 292 D CB 0.062 40.869 40.800 0.012 0.000 1.192 292 D HN 0.156 nan 8.370 nan 0.000 0.450 293 P HA 0.012 nan 4.420 nan 0.000 0.267 293 P C -0.370 176.956 177.300 0.043 0.000 1.200 293 P CA -0.356 62.755 63.100 0.017 0.000 0.772 293 P CB 0.429 32.133 31.700 0.007 0.000 0.855 294 V N -0.251 119.708 119.914 0.075 0.000 2.612 294 V HA 0.592 4.712 4.120 -0.001 0.000 0.301 294 V C -2.270 173.911 176.094 0.146 0.000 1.046 294 V CA -2.458 59.912 62.300 0.117 0.000 0.946 294 V CB 0.882 32.800 31.823 0.159 0.000 1.003 294 V HN 0.402 nan 8.190 nan 0.000 0.459 295 P HA 0.255 nan 4.420 nan 0.000 0.273 295 P C -1.115 176.235 177.300 0.084 0.000 1.319 295 P CA 0.285 63.431 63.100 0.078 0.000 0.885 295 P CB -0.053 31.663 31.700 0.028 0.000 1.015 296 F N 3.820 123.737 119.950 -0.055 0.000 2.404 296 F HA 0.295 4.822 4.527 -0.001 0.000 0.354 296 F C 0.593 176.206 175.800 -0.312 0.000 1.122 296 F CA -0.813 57.143 58.000 -0.074 0.000 1.080 296 F CB 1.389 40.376 39.000 -0.021 0.000 1.131 296 F HN 0.057 nan 8.300 nan 0.000 0.471 297 K N 6.309 126.003 120.400 -1.177 0.000 2.219 297 K HA 0.198 4.517 4.320 -0.001 0.000 0.280 297 K C 0.785 177.051 176.600 -0.556 0.000 1.104 297 K CA -0.285 55.409 56.287 -0.988 0.000 0.925 297 K CB 1.047 32.565 32.500 -1.637 0.000 1.261 297 K HN 0.585 nan 8.250 nan 0.000 0.445 298 V N 2.387 122.259 119.914 -0.069 0.000 2.295 298 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 298 V C 1.800 177.964 176.094 0.117 0.000 1.049 298 V CA 1.584 63.988 62.300 0.174 0.000 1.024 298 V CB -0.632 31.286 31.823 0.159 0.000 0.648 298 V HN 0.709 nan 8.190 nan 0.000 0.447 299 Y N 1.568 121.832 120.300 -0.059 0.000 2.089 299 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 299 Y C 2.509 178.397 175.900 -0.020 0.000 1.139 299 Y CA 2.281 60.361 58.100 -0.033 0.000 1.123 299 Y CB -0.243 38.185 38.460 -0.053 0.000 0.980 299 Y HN 0.311 nan 8.280 nan 0.000 0.493 300 E N -1.224 118.931 120.200 -0.075 0.000 2.106 300 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 300 E C 1.705 178.371 176.600 0.111 0.000 0.984 300 E CA 1.609 57.956 56.400 -0.090 0.000 0.806 300 E CB -0.402 29.221 29.700 -0.128 0.000 0.750 300 E HN 0.555 nan 8.360 nan 0.000 0.458 301 W N -0.691 120.539 121.300 -0.116 0.000 2.872 301 W HA 0.358 5.017 4.660 -0.001 0.000 0.266 301 W C 1.598 178.187 176.519 0.117 0.000 1.276 301 W CA -0.094 57.212 57.345 -0.064 0.000 1.471 301 W CB -0.291 28.966 29.460 -0.340 0.000 1.071 301 W HN 0.077 nan 8.180 nan 0.000 0.619 302 L N -1.529 119.869 121.223 0.293 0.000 2.590 302 L HA 0.005 4.345 4.340 -0.001 0.000 0.181 302 L C 2.123 179.070 176.870 0.127 0.000 1.134 302 L CA 0.289 55.288 54.840 0.266 0.000 0.850 302 L CB -0.797 41.399 42.059 0.228 0.000 1.172 302 L HN -0.401 nan 8.230 nan 0.000 0.498 303 V N 0.332 120.271 119.914 0.040 0.000 2.244 303 V HA -0.285 3.834 4.120 -0.001 0.000 0.244 303 V C 2.265 178.280 176.094 -0.132 0.000 1.042 303 V CA 1.834 64.118 62.300 -0.028 0.000 1.006 303 V CB -0.434 31.395 31.823 0.010 0.000 0.641 303 V HN 0.326 nan 8.190 nan 0.000 0.446 304 L N 0.206 121.209 121.223 -0.366 0.000 2.131 304 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 304 L C 2.284 179.078 176.870 -0.126 0.000 1.092 304 L CA 1.987 56.607 54.840 -0.366 0.000 0.759 304 L CB -0.691 40.986 42.059 -0.637 0.000 0.903 304 L HN 0.229 nan 8.230 nan 0.000 0.435 305 K N -0.263 120.108 120.400 -0.048 0.000 2.432 305 K HA -0.119 4.201 4.320 -0.001 0.000 0.196 305 K C 0.655 177.286 176.600 0.052 0.000 1.038 305 K CA 0.634 56.941 56.287 0.033 0.000 0.986 305 K CB -0.095 32.470 32.500 0.107 0.000 0.782 305 K HN 0.462 nan 8.250 nan 0.000 0.485 306 N N -0.341 118.387 118.700 0.048 0.000 2.714 306 N HA -0.238 4.502 4.740 -0.001 0.000 0.252 306 N C -1.117 174.452 175.510 0.098 0.000 1.014 306 N CA 0.413 53.502 53.050 0.065 0.000 0.735 306 N CB -0.654 37.862 38.487 0.048 0.000 0.924 306 N HN 0.359 nan 8.380 nan 0.000 0.540 307 A N -0.177 122.733 122.820 0.149 0.000 2.279 307 A HA 0.638 4.957 4.320 -0.001 0.000 0.303 307 A C 0.338 178.022 177.584 0.167 0.000 1.108 307 A CA -0.108 52.026 52.037 0.163 0.000 0.830 307 A CB 0.864 20.020 19.000 0.259 0.000 1.106 307 A HN 0.301 nan 8.150 nan 0.000 0.493 308 T N 1.879 116.447 114.554 0.024 0.000 2.749 308 T HA 0.525 4.874 4.350 -0.001 0.000 0.287 308 T C -1.050 173.484 174.700 -0.276 0.000 0.970 308 T CA 0.275 62.301 62.100 -0.122 0.000 0.980 308 T CB -0.109 68.558 68.868 -0.335 0.000 0.924 308 T HN 0.311 nan 8.240 nan 0.000 0.456 309 F N 2.938 122.735 119.950 -0.255 0.000 2.411 309 F HA 0.570 5.096 4.527 -0.001 0.000 0.352 309 F C 0.432 176.043 175.800 -0.315 0.000 1.123 309 F CA -1.121 56.714 58.000 -0.275 0.000 1.044 309 F CB 1.538 40.432 39.000 -0.176 0.000 1.135 309 F HN 0.252 nan 8.300 nan 0.000 0.461 310 K N 2.482 122.731 120.400 -0.251 0.000 2.483 310 K HA 0.611 4.930 4.320 -0.001 0.000 0.256 310 K C -0.176 176.379 176.600 -0.075 0.000 0.961 310 K CA -0.343 55.857 56.287 -0.146 0.000 0.873 310 K CB 1.269 33.679 32.500 -0.150 0.000 1.107 310 K HN 0.688 nan 8.250 nan 0.000 0.432 311 G N 4.154 112.937 108.800 -0.027 0.000 2.432 311 G HA2 0.415 4.374 3.960 -0.001 0.000 0.257 311 G HA3 0.415 4.374 3.960 -0.001 0.000 0.257 311 G C -0.602 174.288 174.900 -0.016 0.000 1.238 311 G CA -0.467 44.623 45.100 -0.016 0.000 0.838 311 G HN 0.547 nan 8.290 nan 0.000 0.547 312 I N 2.065 122.602 120.570 -0.055 0.000 2.411 312 I HA 0.239 4.409 4.170 -0.001 0.000 0.284 312 I C -0.774 175.333 176.117 -0.016 0.000 1.012 312 I CA -1.092 60.075 61.300 -0.223 0.000 1.119 312 I CB 1.554 39.341 38.000 -0.356 0.000 1.261 312 I HN 0.601 nan 8.210 nan 0.000 0.448 313 W N 8.315 129.542 121.300 -0.122 0.000 2.329 313 W HA 0.446 5.106 4.660 -0.001 0.000 0.312 313 W C 0.696 177.284 176.519 0.116 0.000 1.054 313 W CA -0.356 57.009 57.345 0.033 0.000 1.245 313 W CB 1.454 30.988 29.460 0.123 0.000 1.255 313 W HN 0.562 nan 8.180 nan 0.000 0.436 314 V N 2.005 121.556 119.914 -0.606 0.000 0.691 314 V HA -0.340 3.779 4.120 -0.001 0.000 0.092 314 V C -0.267 175.807 176.094 -0.033 0.000 0.770 314 V CA 1.627 63.667 62.300 -0.434 0.000 3.097 314 V CB -2.050 29.390 31.823 -0.637 0.000 0.182 314 V HN 1.202 nan 8.190 nan 0.000 0.068 315 S N 0.043 115.759 115.700 0.027 0.000 2.587 315 S HA 0.744 5.213 4.470 -0.001 0.000 0.269 315 S C -1.181 173.600 174.600 0.302 0.000 1.154 315 S CA -0.114 58.178 58.200 0.154 0.000 0.824 315 S CB 2.050 65.332 63.200 0.136 0.000 1.118 315 S HN 2.348 nan 8.310 nan 0.000 0.462 316 D N -0.445 120.230 120.400 0.459 0.000 2.712 316 D HA 0.525 5.164 4.640 -0.001 0.000 0.252 316 D C 0.917 177.303 176.300 0.142 0.000 1.123 316 D CA -0.429 53.707 54.000 0.226 0.000 1.109 316 D CB -0.239 40.694 40.800 0.221 0.000 1.313 316 D HN 0.375 nan 8.370 nan 0.000 0.629 317 T N -0.897 113.714 114.554 0.096 0.000 2.867 317 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 317 T C 1.794 176.586 174.700 0.154 0.000 1.057 317 T CA 1.992 64.190 62.100 0.163 0.000 1.136 317 T CB -0.484 68.456 68.868 0.120 0.000 0.874 317 T HN 0.554 nan 8.240 nan 0.000 0.466 318 S N 1.280 116.971 115.700 -0.014 0.000 2.368 318 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 318 S C 1.717 176.283 174.600 -0.057 0.000 1.029 318 S CA 1.252 59.411 58.200 -0.069 0.000 0.988 318 S CB -0.748 62.370 63.200 -0.137 0.000 0.838 318 S HN 0.708 nan 8.310 nan 0.000 0.462 319 H N 0.164 119.305 119.070 0.120 0.000 2.387 319 H HA 0.051 4.606 4.556 -0.001 0.000 0.299 319 H C 1.882 177.224 175.328 0.023 0.000 1.090 319 H CA 1.487 57.611 56.048 0.127 0.000 1.332 319 H CB -0.378 29.503 29.762 0.199 0.000 1.386 319 H HN 0.507 nan 8.280 nan 0.000 0.516 320 F N 1.383 121.368 119.950 0.058 0.000 2.069 320 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 320 F C 2.103 177.870 175.800 -0.054 0.000 1.113 320 F CA 1.145 59.146 58.000 0.001 0.000 1.214 320 F CB -0.802 38.212 39.000 0.022 0.000 0.978 320 F HN -0.090 nan 8.300 nan 0.000 0.474 321 V N 1.053 120.800 119.914 -0.278 0.000 2.295 321 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 321 V C 2.422 178.310 176.094 -0.343 0.000 1.049 321 V CA 2.428 64.488 62.300 -0.399 0.000 1.024 321 V CB -0.748 30.972 31.823 -0.171 0.000 0.648 321 V HN 0.330 nan 8.190 nan 0.000 0.447 322 K N -0.482 119.714 120.400 -0.339 0.000 2.148 322 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 322 K C 2.182 178.479 176.600 -0.505 0.000 1.050 322 K CA 1.742 57.736 56.287 -0.489 0.000 0.942 322 K CB -0.385 31.622 32.500 -0.822 0.000 0.724 322 K HN 0.450 nan 8.250 nan 0.000 0.446 323 T N 0.966 115.266 114.554 -0.423 0.000 2.777 323 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 323 T C 2.016 176.602 174.700 -0.191 0.000 1.040 323 T CA 0.953 62.911 62.100 -0.236 0.000 1.141 323 T CB -0.100 68.703 68.868 -0.109 0.000 0.868 323 T HN -0.062 nan 8.240 nan 0.000 0.444 324 V N 1.413 121.165 119.914 -0.270 0.000 2.343 324 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 324 V C 2.720 178.691 176.094 -0.204 0.000 1.051 324 V CA 1.984 64.143 62.300 -0.234 0.000 1.036 324 V CB -0.755 30.855 31.823 -0.354 0.000 0.654 324 V HN 0.516 nan 8.190 nan 0.000 0.451 325 S N -0.391 115.174 115.700 -0.224 0.000 2.368 325 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 325 S C 1.935 176.421 174.600 -0.188 0.000 1.030 325 S CA 1.673 59.759 58.200 -0.190 0.000 0.999 325 S CB -0.331 62.763 63.200 -0.178 0.000 0.844 325 S HN 0.519 nan 8.310 nan 0.000 0.459 326 I N 0.981 121.442 120.570 -0.181 0.000 2.179 326 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 326 I C 2.616 178.624 176.117 -0.181 0.000 1.088 326 I CA 1.506 62.714 61.300 -0.154 0.000 1.357 326 I CB -0.874 37.062 38.000 -0.106 0.000 1.051 326 I HN 0.325 nan 8.210 nan 0.000 0.409 327 T N 0.370 114.829 114.554 -0.159 0.000 2.720 327 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 327 T C 2.056 176.407 174.700 -0.582 0.000 1.037 327 T CA 1.893 63.880 62.100 -0.187 0.000 1.144 327 T CB -0.346 68.519 68.868 -0.005 0.000 0.864 327 T HN 0.552 nan 8.240 nan 0.000 0.444 328 S N 1.563 116.896 115.700 -0.611 0.000 2.419 328 S HA -0.074 4.395 4.470 -0.001 0.000 0.233 328 S C 1.827 176.018 174.600 -0.682 0.000 1.016 328 S CA 0.694 58.331 58.200 -0.938 0.000 0.974 328 S CB -0.366 62.629 63.200 -0.342 0.000 0.786 328 S HN 0.468 nan 8.310 nan 0.000 0.492 329 R N 1.072 121.333 120.500 -0.400 0.000 2.310 329 R HA 0.298 4.637 4.340 -0.001 0.000 0.202 329 R C 0.195 176.357 176.300 -0.229 0.000 0.933 329 R CA 0.164 56.115 56.100 -0.249 0.000 1.054 329 R CB -0.044 30.156 30.300 -0.167 0.000 0.985 329 R HN 0.436 nan 8.270 nan 0.000 0.489 330 N N -0.590 117.923 118.700 -0.311 0.000 2.390 330 N HA 0.037 4.777 4.740 -0.001 0.000 0.259 330 N C -0.085 175.343 175.510 -0.136 0.000 1.395 330 N CA 0.015 52.946 53.050 -0.199 0.000 0.852 330 N CB 0.569 38.940 38.487 -0.194 0.000 1.371 330 N HN 0.080 nan 8.380 nan 0.000 0.491 331 Y N 1.864 122.128 120.300 -0.060 0.000 2.165 331 Y HA -0.096 4.454 4.550 -0.001 0.000 0.286 331 Y C 2.567 178.430 175.900 -0.062 0.000 1.155 331 Y CA 1.370 59.438 58.100 -0.054 0.000 1.164 331 Y CB -0.126 38.310 38.460 -0.040 0.000 0.978 331 Y HN 0.178 nan 8.280 nan 0.000 0.513 332 Q N -0.427 119.430 119.800 0.096 0.000 2.119 332 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 332 Q C 2.292 178.283 176.000 -0.015 0.000 0.972 332 Q CA 1.344 57.164 55.803 0.029 0.000 0.847 332 Q CB -0.294 28.450 28.738 0.010 0.000 0.903 332 Q HN 0.489 nan 8.270 nan 0.000 0.433 333 L N 0.146 121.342 121.223 -0.044 0.000 2.027 333 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 333 L C 2.267 179.074 176.870 -0.103 0.000 1.074 333 L CA 0.990 55.782 54.840 -0.080 0.000 0.745 333 L CB -0.385 41.608 42.059 -0.109 0.000 0.898 333 L HN 0.226 nan 8.230 nan 0.000 0.433 334 L N -0.291 120.861 121.223 -0.119 0.000 2.291 334 L HA -0.120 4.219 4.340 -0.001 0.000 0.214 334 L C 2.763 179.590 176.870 -0.071 0.000 1.120 334 L CA 1.000 55.735 54.840 -0.174 0.000 0.799 334 L CB -0.486 41.429 42.059 -0.241 0.000 0.925 334 L HN 0.364 nan 8.230 nan 0.000 0.446 335 S N -0.424 115.268 115.700 -0.014 0.000 2.442 335 S HA -0.181 4.288 4.470 -0.001 0.000 0.236 335 S C 1.788 176.375 174.600 -0.022 0.000 1.007 335 S CA 0.754 58.952 58.200 -0.004 0.000 0.965 335 S CB -0.291 62.907 63.200 -0.003 0.000 0.773 335 S HN 0.411 nan 8.310 nan 0.000 0.504 336 K N 0.388 120.764 120.400 -0.040 0.000 2.362 336 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 336 K C 1.318 177.899 176.600 -0.031 0.000 1.046 336 K CA 0.638 56.900 56.287 -0.040 0.000 0.952 336 K CB -0.337 32.133 32.500 -0.049 0.000 0.753 336 K HN 0.264 nan 8.250 nan 0.000 0.466 337 L N 0.806 122.010 121.223 -0.032 0.000 2.291 337 L HA -0.029 4.310 4.340 -0.001 0.000 0.214 337 L C 0.717 177.606 176.870 0.030 0.000 1.120 337 L CA 1.123 55.963 54.840 -0.001 0.000 0.799 337 L CB -0.253 41.810 42.059 0.008 0.000 0.925 337 L HN 0.088 nan 8.230 nan 0.000 0.446 338 I N -0.166 120.418 120.570 0.023 0.000 2.322 338 I HA 0.019 4.188 4.170 -0.001 0.000 0.292 338 I C 1.299 177.422 176.117 0.010 0.000 1.060 338 I CA 0.063 61.384 61.300 0.035 0.000 1.309 338 I CB 0.815 38.833 38.000 0.030 0.000 1.415 338 I HN 0.143 nan 8.210 nan 0.000 0.492 339 T N 0.730 115.310 114.554 0.044 0.000 3.037 339 T HA 0.181 4.531 4.350 -0.001 0.000 0.251 339 T C 0.338 174.852 174.700 -0.309 0.000 1.079 339 T CA 0.280 62.343 62.100 -0.062 0.000 1.067 339 T CB -0.062 68.843 68.868 0.061 0.000 0.948 339 T HN 0.497 nan 8.240 nan 0.000 0.496 340 H N 0.147 119.222 119.070 0.009 0.000 2.865 340 H HA 0.671 5.226 4.556 -0.001 0.000 0.362 340 H C -0.772 174.575 175.328 0.031 0.000 1.114 340 H CA -0.816 55.240 56.048 0.014 0.000 1.208 340 H CB 1.354 31.116 29.762 0.001 0.000 1.727 340 H HN -0.081 nan 8.280 nan 0.000 0.534 341 R N 2.516 123.107 120.500 0.152 0.000 2.439 341 R HA 0.468 4.807 4.340 -0.001 0.000 0.310 341 R C -1.453 175.004 176.300 0.260 0.000 0.955 341 R CA -0.975 55.244 56.100 0.198 0.000 0.853 341 R CB 1.914 32.316 30.300 0.170 0.000 1.171 341 R HN 0.323 nan 8.270 nan 0.000 0.449 342 L N 4.216 125.527 121.223 0.146 0.000 2.354 342 L HA 0.580 4.920 4.340 -0.001 0.000 0.264 342 L C -2.294 174.229 176.870 -0.578 0.000 1.008 342 L CA -2.405 52.396 54.840 -0.065 0.000 0.819 342 L CB 1.907 43.910 42.059 -0.093 0.000 1.339 342 L HN 0.376 nan 8.230 nan 0.000 0.420 343 P HA 0.081 nan 4.420 nan 0.000 0.272 343 P C 0.764 177.785 177.300 -0.464 0.000 1.223 343 P CA -0.399 62.153 63.100 -0.913 0.000 0.784 343 P CB 0.586 32.029 31.700 -0.429 0.000 0.923 344 L N 3.140 124.160 121.223 -0.338 0.000 2.081 344 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 344 L C 1.830 178.655 176.870 -0.075 0.000 1.080 344 L CA 2.089 56.832 54.840 -0.162 0.000 0.754 344 L CB -1.020 41.027 42.059 -0.020 0.000 0.893 344 L HN 0.243 nan 8.230 nan 0.000 0.433 345 K N -0.400 119.982 120.400 -0.029 0.000 2.362 345 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 345 K C 1.000 177.573 176.600 -0.046 0.000 1.046 345 K CA 0.845 57.138 56.287 0.010 0.000 0.952 345 K CB 0.019 32.502 32.500 -0.028 0.000 0.753 345 K HN 0.346 nan 8.250 nan 0.000 0.466 346 E N 0.033 120.170 120.200 -0.104 0.000 2.335 346 E HA 0.069 4.418 4.350 -0.001 0.000 0.191 346 E C 1.004 177.522 176.600 -0.137 0.000 1.077 346 E CA -0.025 56.312 56.400 -0.106 0.000 1.010 346 E CB 0.574 30.208 29.700 -0.110 0.000 1.141 346 E HN 0.255 nan 8.360 nan 0.000 0.452 347 A N 1.463 124.194 122.820 -0.148 0.000 1.940 347 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 347 A C 1.942 179.423 177.584 -0.172 0.000 1.176 347 A CA 1.140 53.042 52.037 -0.226 0.000 0.631 347 A CB -0.212 18.640 19.000 -0.247 0.000 0.814 347 A HN 0.214 nan 8.150 nan 0.000 0.446 348 N N -0.164 118.470 118.700 -0.110 0.000 2.120 348 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 348 N C 1.743 177.158 175.510 -0.158 0.000 1.024 348 N CA 1.743 54.710 53.050 -0.137 0.000 0.852 348 N CB -0.254 38.190 38.487 -0.072 0.000 1.003 348 N HN 0.529 nan 8.380 nan 0.000 0.424 349 K N 1.470 121.796 120.400 -0.123 0.000 2.103 349 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 349 K C 1.858 178.367 176.600 -0.152 0.000 1.048 349 K CA 1.283 57.498 56.287 -0.121 0.000 0.930 349 K CB -0.384 32.060 32.500 -0.094 0.000 0.716 349 K HN 0.128 nan 8.250 nan 0.000 0.444 350 A N 0.567 123.288 122.820 -0.165 0.000 1.902 350 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 350 A C 2.174 179.660 177.584 -0.164 0.000 1.181 350 A CA 1.586 53.520 52.037 -0.173 0.000 0.623 350 A CB -0.678 18.205 19.000 -0.196 0.000 0.818 350 A HN 0.329 nan 8.150 nan 0.000 0.443 351 L N -0.564 120.552 121.223 -0.179 0.000 2.083 351 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 351 L C 2.687 179.447 176.870 -0.184 0.000 1.083 351 L CA 1.847 56.576 54.840 -0.186 0.000 0.752 351 L CB -0.463 41.412 42.059 -0.307 0.000 0.899 351 L HN 0.736 nan 8.230 nan 0.000 0.433 352 E N 0.776 120.865 120.200 -0.185 0.000 2.047 352 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 352 E C 2.319 178.844 176.600 -0.125 0.000 0.987 352 E CA 0.995 57.310 56.400 -0.142 0.000 0.799 352 E CB -0.229 29.398 29.700 -0.122 0.000 0.752 352 E HN 0.420 nan 8.360 nan 0.000 0.449 353 L N 0.157 121.285 121.223 -0.157 0.000 2.013 353 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 353 L C 2.881 179.665 176.870 -0.144 0.000 1.073 353 L CA 1.355 56.078 54.840 -0.195 0.000 0.753 353 L CB -0.477 41.381 42.059 -0.335 0.000 0.890 353 L HN 0.358 nan 8.230 nan 0.000 0.432 354 M N -0.867 118.660 119.600 -0.121 0.000 2.175 354 M HA -0.200 4.280 4.480 -0.001 0.000 0.264 354 M C 2.176 178.439 176.300 -0.063 0.000 1.063 354 M CA 1.527 56.783 55.300 -0.073 0.000 1.119 354 M CB -0.990 31.577 32.600 -0.054 0.000 1.377 354 M HN 0.315 nan 8.290 nan 0.000 0.415 355 E N 0.612 120.764 120.200 -0.080 0.000 2.072 355 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 355 E C 1.827 178.403 176.600 -0.040 0.000 0.985 355 E CA 1.748 58.106 56.400 -0.069 0.000 0.801 355 E CB 0.144 29.801 29.700 -0.071 0.000 0.750 355 E HN 0.507 nan 8.360 nan 0.000 0.452 356 S N -0.527 115.146 115.700 -0.045 0.000 2.555 356 S HA -0.035 4.434 4.470 -0.001 0.000 0.230 356 S C 0.974 175.564 174.600 -0.017 0.000 0.978 356 S CA 0.479 58.663 58.200 -0.028 0.000 0.934 356 S CB 0.099 63.277 63.200 -0.036 0.000 0.766 356 S HN 0.200 nan 8.310 nan 0.000 0.533 357 R N 0.063 120.551 120.500 -0.020 0.000 3.863 357 R HA -0.206 4.134 4.340 -0.001 0.000 0.313 357 R C 0.982 177.283 176.300 0.001 0.000 1.202 357 R CA 1.229 57.327 56.100 -0.003 0.000 0.852 357 R CB -3.066 27.243 30.300 0.014 0.000 1.292 357 R HN 0.932 nan 8.270 nan 0.000 0.519 358 E N -0.425 119.761 120.200 -0.023 0.000 2.150 358 E HA 0.070 4.419 4.350 -0.001 0.000 0.193 358 E C 0.809 177.426 176.600 0.028 0.000 0.985 358 E CA 1.192 57.586 56.400 -0.009 0.000 0.814 358 E CB 0.055 29.721 29.700 -0.056 0.000 0.752 358 E HN 0.772 nan 8.360 nan 0.000 0.466 359 A N 0.035 122.827 122.820 -0.045 0.000 2.320 359 A HA 0.400 4.719 4.320 -0.001 0.000 0.334 359 A C 0.233 177.852 177.584 0.059 0.000 1.147 359 A CA -0.623 51.434 52.037 0.034 0.000 0.820 359 A CB 1.271 20.194 19.000 -0.129 0.000 1.218 359 A HN 0.274 nan 8.150 nan 0.000 0.482 360 L N 0.097 121.380 121.223 0.101 0.000 2.200 360 L HA 0.456 4.796 4.340 -0.001 0.000 0.200 360 L C 0.349 177.266 176.870 0.078 0.000 1.072 360 L CA 1.722 56.608 54.840 0.076 0.000 0.787 360 L CB -0.232 41.870 42.059 0.071 0.000 0.957 360 L HN 0.654 nan 8.230 nan 0.000 0.459 361 K N -0.689 119.769 120.400 0.097 0.000 2.535 361 K HA 0.586 4.905 4.320 -0.001 0.000 0.251 361 K C -1.887 174.773 176.600 0.100 0.000 0.942 361 K CA -0.483 55.855 56.287 0.086 0.000 0.798 361 K CB 1.884 34.439 32.500 0.092 0.000 1.267 361 K HN -0.172 nan 8.250 nan 0.000 0.434 362 V N 4.994 124.946 119.914 0.064 0.000 2.459 362 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 362 V C -0.402 175.712 176.094 0.033 0.000 1.029 362 V CA -0.923 61.412 62.300 0.057 0.000 0.874 362 V CB 1.480 33.298 31.823 -0.009 0.000 0.985 362 V HN 0.610 nan 8.190 nan 0.000 0.438 363 I N 5.313 125.915 120.570 0.052 0.000 2.404 363 I HA 0.505 4.675 4.170 -0.001 0.000 0.293 363 I C -0.107 176.038 176.117 0.048 0.000 0.992 363 I CA -0.659 60.671 61.300 0.049 0.000 1.149 363 I CB 1.610 39.655 38.000 0.075 0.000 1.315 363 I HN 0.423 nan 8.210 nan 0.000 0.446 364 L N 6.760 127.975 121.223 -0.014 0.000 2.334 364 L HA 0.496 4.835 4.340 -0.001 0.000 0.275 364 L C -0.985 175.906 176.870 0.035 0.000 1.036 364 L CA -0.964 53.819 54.840 -0.094 0.000 0.807 364 L CB 1.342 43.258 42.059 -0.239 0.000 1.231 364 L HN 0.505 nan 8.230 nan 0.000 0.438 365 Y N 0.577 120.861 120.300 -0.027 0.000 2.406 365 Y HA 0.679 5.228 4.550 -0.001 0.000 0.340 365 Y C -2.901 173.008 175.900 0.014 0.000 0.975 365 Y CA -3.535 54.558 58.100 -0.011 0.000 1.056 365 Y CB 0.699 39.153 38.460 -0.010 0.000 1.210 365 Y HN 0.305 nan 8.280 nan 0.000 0.448 366 P HA 0.157 nan 4.420 nan 0.000 0.271 366 P C -0.413 177.002 177.300 0.192 0.000 1.216 366 P CA 0.582 63.743 63.100 0.101 0.000 0.776 366 P CB 0.648 32.367 31.700 0.032 0.000 0.881 367 E N 0.000 120.324 120.200 0.206 0.000 2.725 367 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 367 E CA 0.000 56.507 56.400 0.179 0.000 0.976 367 E CB 0.000 29.806 29.700 0.176 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440