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 1c30_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 K N 5.312 125.717 120.400 0.008 0.000 2.473 3 K HA 0.618 4.938 4.320 0.000 0.000 0.246 3 K C -0.545 176.063 176.600 0.013 0.000 1.011 3 K CA -0.412 55.880 56.287 0.009 0.000 0.984 3 K CB 1.310 33.813 32.500 0.007 0.000 1.250 3 K HN 0.603 nan 8.250 nan 0.000 0.454 4 S N 1.242 116.953 115.700 0.019 0.000 2.585 4 S HA 0.628 5.098 4.470 0.000 0.000 0.273 4 S C -0.265 174.351 174.600 0.028 0.000 1.339 4 S CA -0.783 57.436 58.200 0.030 0.000 1.028 4 S CB 1.402 64.628 63.200 0.042 0.000 0.906 4 S HN 0.631 nan 8.310 nan 0.000 0.528 5 A N 1.066 123.907 122.820 0.035 0.000 2.549 5 A HA 0.778 5.098 4.320 0.000 0.000 0.297 5 A C -1.419 176.179 177.584 0.024 0.000 1.061 5 A CA -0.749 51.300 52.037 0.020 0.000 0.690 5 A CB 1.310 20.313 19.000 0.004 0.000 1.287 5 A HN 0.899 nan 8.150 nan 0.000 0.402 6 L N 1.184 122.406 121.223 -0.001 0.000 2.472 6 L HA 0.930 5.270 4.340 0.000 0.000 0.260 6 L C -2.011 174.830 176.870 -0.048 0.000 0.963 6 L CA -0.597 54.215 54.840 -0.047 0.000 0.829 6 L CB 2.033 44.067 42.059 -0.041 0.000 1.348 6 L HN 0.926 nan 8.230 nan 0.000 0.408 7 L N 4.787 125.982 121.223 -0.046 0.000 2.362 7 L HA 0.909 5.249 4.340 0.000 0.000 0.275 7 L C -1.527 175.375 176.870 0.054 0.000 0.998 7 L CA -0.341 54.504 54.840 0.007 0.000 0.820 7 L CB 2.075 44.139 42.059 0.007 0.000 1.270 7 L HN 0.507 nan 8.230 nan 0.000 0.415 8 V N 5.559 125.493 119.914 0.034 0.000 2.656 8 V HA 0.522 4.642 4.120 0.000 0.000 0.307 8 V C -0.045 176.084 176.094 0.058 0.000 1.051 8 V CA -0.677 61.645 62.300 0.038 0.000 0.893 8 V CB 1.699 33.520 31.823 -0.003 0.000 0.999 8 V HN 0.701 nan 8.190 nan 0.000 0.426 9 L N 1.913 123.186 121.223 0.084 0.000 2.375 9 L HA 0.500 4.840 4.340 0.000 0.000 0.268 9 L C 1.574 178.475 176.870 0.052 0.000 1.058 9 L CA -0.512 54.374 54.840 0.077 0.000 0.803 9 L CB 1.219 43.349 42.059 0.118 0.000 1.212 9 L HN 0.687 nan 8.230 nan 0.000 0.451 10 E N 0.864 121.097 120.200 0.054 0.000 2.114 10 E HA -0.280 4.070 4.350 0.000 0.000 0.199 10 E C 0.991 177.617 176.600 0.044 0.000 1.008 10 E CA 1.972 58.405 56.400 0.056 0.000 0.810 10 E CB 0.021 29.762 29.700 0.069 0.000 0.739 10 E HN 0.770 nan 8.360 nan 0.000 0.456 11 D N -1.266 119.160 120.400 0.043 0.000 2.378 11 D HA -0.037 4.603 4.640 0.000 0.000 0.227 11 D C 1.263 177.571 176.300 0.012 0.000 1.012 11 D CA 0.999 55.017 54.000 0.029 0.000 0.905 11 D CB 0.207 41.025 40.800 0.031 0.000 0.895 11 D HN 0.289 nan 8.370 nan 0.000 0.532 12 G N -0.720 108.085 108.800 0.009 0.000 2.258 12 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 12 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 12 G C 0.513 175.387 174.900 -0.044 0.000 1.006 12 G CA 0.174 45.268 45.100 -0.010 0.000 0.620 12 G HN 0.465 nan 8.290 nan 0.000 0.511 13 T N 2.803 117.324 114.554 -0.055 0.000 2.831 13 T HA 0.416 4.766 4.350 0.000 0.000 0.291 13 T C 0.360 174.915 174.700 -0.241 0.000 0.981 13 T CA 0.779 62.781 62.100 -0.163 0.000 1.174 13 T CB 0.648 69.442 68.868 -0.124 0.000 0.929 13 T HN 0.605 nan 8.240 nan 0.000 0.532 14 Q N 2.374 121.942 119.800 -0.387 0.000 2.312 14 Q HA 0.584 4.924 4.340 0.000 0.000 0.263 14 Q C -1.155 174.433 176.000 -0.686 0.000 0.995 14 Q CA -0.664 54.898 55.803 -0.403 0.000 0.853 14 Q CB 1.625 30.213 28.738 -0.248 0.000 1.300 14 Q HN 0.574 nan 8.270 nan 0.000 0.448 15 F N 1.571 121.329 119.950 -0.321 0.000 2.445 15 F HA 0.306 4.833 4.527 0.000 0.000 0.348 15 F C -0.016 175.565 175.800 -0.365 0.000 1.125 15 F CA -0.858 56.999 58.000 -0.239 0.000 0.983 15 F CB 1.194 40.112 39.000 -0.137 0.000 1.198 15 F HN 0.444 nan 8.300 nan 0.000 0.436 16 H N 2.388 121.513 119.070 0.093 0.000 2.552 16 H HA 0.666 5.222 4.556 0.000 0.000 0.311 16 H C 0.246 175.602 175.328 0.047 0.000 1.071 16 H CA -0.322 55.755 56.048 0.049 0.000 1.307 16 H CB 1.657 31.424 29.762 0.009 0.000 1.416 16 H HN 0.884 nan 8.280 nan 0.000 0.464 17 G N 2.122 110.990 108.800 0.114 0.000 3.003 17 G HA2 0.369 4.329 3.960 0.000 0.000 0.243 17 G HA3 0.369 4.329 3.960 0.000 0.000 0.243 17 G C -0.943 173.984 174.900 0.044 0.000 1.176 17 G CA -0.852 44.286 45.100 0.065 0.000 0.812 17 G HN 0.547 nan 8.290 nan 0.000 0.584 18 R N -0.609 119.901 120.500 0.017 0.000 2.740 18 R HA 0.729 5.070 4.340 0.000 0.000 0.282 18 R C -0.505 175.794 176.300 -0.000 0.000 0.969 18 R CA -0.354 55.752 56.100 0.010 0.000 0.918 18 R CB 1.883 32.186 30.300 0.006 0.000 1.175 18 R HN 0.767 nan 8.270 nan 0.000 0.464 19 A N 4.209 127.031 122.820 0.003 0.000 2.409 19 A HA 0.311 4.631 4.320 0.000 0.000 0.267 19 A C 0.806 178.388 177.584 -0.004 0.000 1.127 19 A CA -0.571 51.465 52.037 -0.002 0.000 0.795 19 A CB -0.333 18.669 19.000 0.002 0.000 1.061 19 A HN 0.866 nan 8.150 nan 0.000 0.502 20 I N 0.045 120.611 120.570 -0.007 0.000 4.240 20 I HA 0.473 4.643 4.170 0.000 0.000 0.331 20 I C 0.703 176.823 176.117 0.006 0.000 1.381 20 I CA 0.204 61.502 61.300 -0.004 0.000 1.136 20 I CB 0.355 38.347 38.000 -0.013 0.000 1.137 20 I HN 0.536 nan 8.210 nan 0.000 0.411 21 G N 1.162 109.964 108.800 0.004 0.000 3.356 21 G HA2 0.756 4.716 3.960 0.000 0.000 0.178 21 G HA3 0.756 4.716 3.960 0.000 0.000 0.178 21 G C -0.548 174.354 174.900 0.004 0.000 1.130 21 G CA -0.122 44.984 45.100 0.010 0.000 0.800 21 G HN 0.297 nan 8.290 nan 0.000 0.669 22 A N -0.548 122.272 122.820 -0.000 0.000 2.332 22 A HA 0.608 4.928 4.320 0.000 0.000 0.258 22 A C 0.441 178.022 177.584 -0.004 0.000 1.087 22 A CA 0.082 52.117 52.037 -0.005 0.000 0.802 22 A CB -0.039 18.956 19.000 -0.009 0.000 1.042 22 A HN 0.501 nan 8.150 nan 0.000 0.489 23 T N 0.827 115.379 114.554 -0.004 0.000 2.869 23 T HA 0.598 4.948 4.350 0.000 0.000 0.295 23 T C 0.677 175.375 174.700 -0.003 0.000 0.987 23 T CA 0.860 62.959 62.100 -0.002 0.000 1.109 23 T CB 0.939 69.807 68.868 -0.001 0.000 0.932 23 T HN 1.854 nan 8.240 nan 0.000 0.518 24 G N 1.666 110.465 108.800 -0.001 0.000 2.302 24 G HA2 0.359 4.319 3.960 0.000 0.000 0.264 24 G HA3 0.359 4.319 3.960 0.000 0.000 0.264 24 G C -0.709 174.190 174.900 -0.002 0.000 1.335 24 G CA -0.231 44.869 45.100 -0.001 0.000 0.982 24 G HN 1.133 nan 8.290 nan 0.000 0.473 25 S N -1.020 114.678 115.700 -0.002 0.000 2.671 25 S HA 1.012 5.482 4.470 0.000 0.000 0.299 25 S C -0.299 174.293 174.600 -0.012 0.000 1.116 25 S CA 0.503 58.699 58.200 -0.006 0.000 0.912 25 S CB 1.991 65.192 63.200 0.001 0.000 1.130 25 S HN 2.561 nan 8.310 nan 0.000 0.501 26 A N 0.930 123.735 122.820 -0.025 0.000 2.488 26 A HA 0.693 5.013 4.320 0.000 0.000 0.295 26 A C -1.326 176.214 177.584 -0.074 0.000 1.045 26 A CA -0.660 51.352 52.037 -0.042 0.000 0.703 26 A CB 1.385 20.357 19.000 -0.048 0.000 1.271 26 A HN 1.202 nan 8.150 nan 0.000 0.400 27 V N 1.181 121.033 119.914 -0.102 0.000 2.540 27 V HA 0.972 5.092 4.120 0.000 0.000 0.302 27 V C 0.574 176.389 176.094 -0.464 0.000 1.035 27 V CA 0.292 62.467 62.300 -0.209 0.000 0.873 27 V CB 1.317 33.087 31.823 -0.088 0.000 0.992 27 V HN 1.861 nan 8.190 nan 0.000 0.428 28 G N 2.609 110.959 108.800 -0.750 0.000 2.342 28 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 28 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 28 G C -1.614 172.865 174.900 -0.701 0.000 1.313 28 G CA -0.702 43.822 45.100 -0.960 0.000 0.830 28 G HN 0.697 nan 8.290 nan 0.000 0.506 29 E N -0.235 119.747 120.200 -0.364 0.000 2.290 29 E HA 0.441 4.791 4.350 0.000 0.000 0.277 29 E C -0.243 176.305 176.600 -0.088 0.000 1.035 29 E CA -0.413 55.928 56.400 -0.098 0.000 0.873 29 E CB 1.133 30.880 29.700 0.078 0.000 1.029 29 E HN 0.249 nan 8.360 nan 0.000 0.419 30 V N 6.066 125.939 119.914 -0.068 0.000 2.432 30 V HA 0.194 4.315 4.120 0.000 0.000 0.271 30 V C 0.251 176.312 176.094 -0.055 0.000 1.046 30 V CA -0.348 61.908 62.300 -0.073 0.000 0.945 30 V CB 0.774 32.555 31.823 -0.071 0.000 0.992 30 V HN 0.526 nan 8.190 nan 0.000 0.471 31 V N 3.031 122.878 119.914 -0.111 0.000 3.046 31 V HA 0.812 4.932 4.120 0.000 0.000 0.316 31 V C -0.706 175.307 176.094 -0.134 0.000 1.104 31 V CA -1.067 61.119 62.300 -0.191 0.000 1.006 31 V CB 1.960 33.507 31.823 -0.461 0.000 1.058 31 V HN 0.687 nan 8.190 nan 0.000 0.440 32 F N 0.648 120.507 119.950 -0.152 0.000 2.508 32 F HA 0.788 5.316 4.527 0.000 0.000 0.325 32 F C -0.593 175.191 175.800 -0.027 0.000 1.090 32 F CA -0.955 56.982 58.000 -0.106 0.000 0.945 32 F CB 1.639 40.583 39.000 -0.093 0.000 1.156 32 F HN 0.624 nan 8.300 nan 0.000 0.463 33 N N 1.698 120.495 118.700 0.161 0.000 2.399 33 N HA 0.157 4.897 4.740 0.000 0.000 0.284 33 N C 0.338 175.997 175.510 0.247 0.000 1.025 33 N CA -0.061 53.090 53.050 0.168 0.000 0.885 33 N CB 2.105 40.641 38.487 0.081 0.000 1.339 33 N HN 0.934 nan 8.380 nan 0.000 0.487 34 T N -0.681 114.049 114.554 0.294 0.000 3.160 34 T HA 0.073 4.423 4.350 0.000 0.000 0.257 34 T C 0.282 175.098 174.700 0.193 0.000 1.147 34 T CA 0.006 62.263 62.100 0.260 0.000 1.064 34 T CB -0.290 68.753 68.868 0.291 0.000 0.949 34 T HN 0.298 nan 8.240 nan 0.000 0.526 35 S N 2.028 117.832 115.700 0.173 0.000 2.509 35 S HA 0.243 4.713 4.470 0.000 0.000 0.287 35 S C 1.103 175.780 174.600 0.128 0.000 1.248 35 S CA -0.318 57.962 58.200 0.133 0.000 1.089 35 S CB 0.434 63.706 63.200 0.118 0.000 0.900 35 S HN 0.415 nan 8.310 nan 0.000 0.496 36 M N 2.046 121.678 119.600 0.054 0.000 2.394 36 M HA -0.032 4.448 4.480 0.000 0.000 0.264 36 M C 1.070 177.351 176.300 -0.032 0.000 1.073 36 M CA 0.671 55.930 55.300 -0.069 0.000 1.111 36 M CB -0.247 32.197 32.600 -0.260 0.000 1.401 36 M HN 0.783 nan 8.290 nan 0.000 0.448 37 T N -4.274 110.294 114.554 0.024 0.000 2.883 37 T HA 0.678 5.028 4.350 0.000 0.000 0.296 37 T C 0.596 175.302 174.700 0.009 0.000 1.117 37 T CA -0.105 62.015 62.100 0.033 0.000 1.006 37 T CB 2.090 70.942 68.868 -0.026 0.000 1.191 37 T HN 0.299 nan 8.240 nan 0.000 0.508 38 G N 0.418 109.149 108.800 -0.114 0.000 2.159 38 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 38 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 38 G C 0.589 175.389 174.900 -0.165 0.000 0.986 38 G CA 0.794 45.796 45.100 -0.164 0.000 0.651 38 G HN 1.432 nan 8.290 nan 0.000 0.523 39 Y N -0.554 119.741 120.300 -0.008 0.000 2.181 39 Y HA -0.199 4.352 4.550 0.000 0.000 0.284 39 Y C 2.456 178.336 175.900 -0.034 0.000 1.179 39 Y CA 2.218 60.308 58.100 -0.016 0.000 1.179 39 Y CB -0.709 37.747 38.460 -0.007 0.000 0.973 39 Y HN 0.459 nan 8.280 nan 0.000 0.519 40 Q N 0.660 120.226 119.800 -0.389 0.000 2.046 40 Q HA -0.221 4.120 4.340 0.000 0.000 0.200 40 Q C 1.881 177.829 176.000 -0.087 0.000 0.975 40 Q CA 2.007 57.691 55.803 -0.199 0.000 0.836 40 Q CB -0.043 28.472 28.738 -0.371 0.000 0.896 40 Q HN 0.646 nan 8.270 nan 0.000 0.428 41 E N 0.629 120.755 120.200 -0.123 0.000 2.118 41 E HA -0.189 4.161 4.350 0.000 0.000 0.195 41 E C 1.837 178.466 176.600 0.048 0.000 0.992 41 E CA 1.365 57.741 56.400 -0.040 0.000 0.804 41 E CB -0.162 29.501 29.700 -0.062 0.000 0.741 41 E HN 0.429 nan 8.360 nan 0.000 0.458 42 I N 0.256 120.864 120.570 0.063 0.000 2.142 42 I HA -0.290 3.881 4.170 0.000 0.000 0.240 42 I C 2.140 178.371 176.117 0.189 0.000 1.078 42 I CA 1.066 62.460 61.300 0.157 0.000 1.343 42 I CB -0.219 37.818 38.000 0.062 0.000 1.046 42 I HN 0.110 nan 8.210 nan 0.000 0.405 43 L N 0.236 121.518 121.223 0.098 0.000 2.079 43 L HA -0.216 4.125 4.340 0.000 0.000 0.210 43 L C 2.422 179.398 176.870 0.176 0.000 1.081 43 L CA 1.957 56.862 54.840 0.108 0.000 0.752 43 L CB -0.925 41.206 42.059 0.121 0.000 0.896 43 L HN 0.462 nan 8.230 nan 0.000 0.433 44 T N -4.613 110.044 114.554 0.170 0.000 3.169 44 T HA -0.011 4.339 4.350 0.000 0.000 0.250 44 T C 0.438 175.270 174.700 0.221 0.000 1.111 44 T CA -0.333 61.888 62.100 0.202 0.000 1.010 44 T CB -0.322 68.629 68.868 0.137 0.000 0.984 44 T HN 0.048 nan 8.240 nan 0.000 0.537 45 D N 2.478 123.007 120.400 0.216 0.000 2.316 45 D HA 0.253 4.893 4.640 0.000 0.000 0.245 45 D C -1.646 174.674 176.300 0.033 0.000 1.171 45 D CA -2.736 51.327 54.000 0.104 0.000 0.856 45 D CB 1.798 42.662 40.800 0.107 0.000 1.090 45 D HN -0.026 nan 8.370 nan 0.000 0.476 46 P HA -0.095 nan 4.420 nan 0.000 0.219 46 P C 1.065 178.285 177.300 -0.133 0.000 1.146 46 P CA 0.743 63.537 63.100 -0.510 0.000 0.808 46 P CB 0.215 31.564 31.700 -0.585 0.000 0.779 47 S N -1.822 113.793 115.700 -0.142 0.000 2.500 47 S HA -0.136 4.334 4.470 0.000 0.000 0.239 47 S C 1.038 175.520 174.600 -0.196 0.000 0.989 47 S CA 0.901 59.001 58.200 -0.166 0.000 0.951 47 S CB -0.978 62.082 63.200 -0.234 0.000 0.759 47 S HN 0.236 nan 8.310 nan 0.000 0.523 48 Y N 1.512 121.866 120.300 0.089 0.000 2.466 48 Y HA 0.335 4.885 4.550 0.000 0.000 0.272 48 Y C 1.319 177.287 175.900 0.113 0.000 1.169 48 Y CA -0.954 57.202 58.100 0.093 0.000 1.285 48 Y CB -0.440 38.062 38.460 0.071 0.000 1.078 48 Y HN 0.068 nan 8.280 nan 0.000 0.523 49 S N 1.393 117.237 115.700 0.240 0.000 2.563 49 S HA 0.021 4.491 4.470 0.000 0.000 0.294 49 S C 0.987 175.701 174.600 0.190 0.000 1.279 49 S CA -0.065 58.272 58.200 0.228 0.000 1.069 49 S CB 0.039 63.367 63.200 0.214 0.000 0.828 49 S HN 0.615 nan 8.310 nan 0.000 0.497 50 R N 1.153 121.749 120.500 0.160 0.000 3.989 50 R HA -0.154 4.186 4.340 0.000 0.000 0.377 50 R C -0.488 175.848 176.300 0.061 0.000 1.158 50 R CA 1.110 57.291 56.100 0.135 0.000 1.035 50 R CB -2.100 28.354 30.300 0.255 0.000 1.557 50 R HN 0.784 nan 8.270 nan 0.000 0.551 51 Q N 0.442 120.293 119.800 0.085 0.000 2.337 51 Q HA 0.555 4.895 4.340 0.000 0.000 0.266 51 Q C -0.201 175.787 176.000 -0.020 0.000 1.023 51 Q CA -0.797 55.031 55.803 0.041 0.000 0.829 51 Q CB 2.081 30.909 28.738 0.150 0.000 1.306 51 Q HN 0.120 nan 8.270 nan 0.000 0.449 52 I N 2.592 123.109 120.570 -0.089 0.000 2.312 52 I HA 0.158 4.328 4.170 0.000 0.000 0.291 52 I C -0.525 175.506 176.117 -0.143 0.000 1.031 52 I CA -0.539 60.692 61.300 -0.114 0.000 1.293 52 I CB 0.962 38.884 38.000 -0.130 0.000 1.403 52 I HN 0.250 nan 8.210 nan 0.000 0.484 53 V N 5.733 125.540 119.914 -0.179 0.000 2.439 53 V HA 0.298 4.419 4.120 0.000 0.000 0.282 53 V C 0.282 176.266 176.094 -0.183 0.000 1.039 53 V CA -0.403 61.748 62.300 -0.250 0.000 0.913 53 V CB 1.507 33.065 31.823 -0.443 0.000 0.983 53 V HN 0.664 nan 8.190 nan 0.000 0.460 54 T N 6.746 121.208 114.554 -0.153 0.000 2.758 54 T HA 0.609 4.959 4.350 0.000 0.000 0.285 54 T C -0.313 174.355 174.700 -0.053 0.000 0.981 54 T CA -0.278 61.755 62.100 -0.111 0.000 0.965 54 T CB 0.665 69.475 68.868 -0.096 0.000 0.927 54 T HN 0.359 nan 8.240 nan 0.000 0.448 55 L N 3.212 124.402 121.223 -0.056 0.000 2.295 55 L HA 0.365 4.705 4.340 0.000 0.000 0.285 55 L C 1.960 178.829 176.870 -0.002 0.000 1.035 55 L CA -0.797 54.045 54.840 0.003 0.000 0.806 55 L CB 1.331 43.401 42.059 0.020 0.000 1.214 55 L HN 0.784 nan 8.230 nan 0.000 0.426 56 T N -0.961 113.630 114.554 0.062 0.000 2.985 56 T HA -0.135 4.215 4.350 0.000 0.000 0.266 56 T C 0.560 175.278 174.700 0.031 0.000 1.076 56 T CA 0.504 62.617 62.100 0.021 0.000 1.135 56 T CB -0.208 68.695 68.868 0.058 0.000 0.890 56 T HN 0.340 nan 8.240 nan 0.000 0.480 57 Y N 5.136 125.428 120.300 -0.012 0.000 2.496 57 Y HA 0.287 4.837 4.550 0.000 0.000 0.334 57 Y C -1.441 174.419 175.900 -0.068 0.000 1.080 57 Y CA -3.311 54.779 58.100 -0.018 0.000 1.355 57 Y CB 1.021 39.499 38.460 0.030 0.000 1.193 57 Y HN -0.054 nan 8.280 nan 0.000 0.523 58 P HA -0.223 nan 4.420 nan 0.000 0.214 58 P C -0.200 176.622 177.300 -0.797 0.000 1.163 58 P CA 1.669 64.299 63.100 -0.783 0.000 0.889 58 P CB 0.051 31.315 31.700 -0.727 0.000 0.790 59 H N 0.351 118.921 119.070 -0.834 0.000 2.846 59 H HA 0.217 4.773 4.556 0.000 0.000 0.278 59 H C 0.181 175.397 175.328 -0.187 0.000 1.117 59 H CA -0.231 55.602 56.048 -0.359 0.000 1.406 59 H CB 0.046 29.716 29.762 -0.154 0.000 1.445 59 H HN 0.073 nan 8.280 nan 0.000 0.469 60 I N 1.987 122.479 120.570 -0.130 0.000 2.354 60 I HA 0.226 4.396 4.170 0.000 0.000 0.286 60 I C 1.243 177.050 176.117 -0.517 0.000 1.007 60 I CA -0.133 60.970 61.300 -0.328 0.000 1.167 60 I CB 1.078 38.893 38.000 -0.309 0.000 1.320 60 I HN 0.889 nan 8.210 nan 0.000 0.458 61 G N 5.200 113.526 108.800 -0.791 0.000 2.273 61 G HA2 -0.219 3.741 3.960 0.000 0.000 0.162 61 G HA3 -0.219 3.741 3.960 0.000 0.000 0.162 61 G C 0.772 175.632 174.900 -0.067 0.000 1.006 61 G CA -0.371 44.423 45.100 -0.511 0.000 0.704 61 G HN 0.439 nan 8.290 nan 0.000 0.487 62 N N 0.577 119.292 118.700 0.024 0.000 2.192 62 N HA -0.115 4.625 4.740 0.000 0.000 0.188 62 N C 2.254 177.833 175.510 0.115 0.000 1.013 62 N CA 2.140 55.240 53.050 0.083 0.000 0.863 62 N CB -0.218 38.337 38.487 0.113 0.000 0.990 62 N HN 1.102 nan 8.380 nan 0.000 0.430 63 V N -3.945 116.097 119.914 0.213 0.000 3.376 63 V HA 0.557 4.678 4.120 0.000 0.000 0.313 63 V C 1.120 177.263 176.094 0.082 0.000 1.393 63 V CA 0.064 62.431 62.300 0.112 0.000 1.125 63 V CB -0.383 31.467 31.823 0.045 0.000 1.037 63 V HN 0.323 nan 8.190 nan 0.000 0.440 64 G N 1.560 110.445 108.800 0.141 0.000 2.552 64 G HA2 -0.112 3.848 3.960 0.000 0.000 0.265 64 G HA3 -0.112 3.848 3.960 0.000 0.000 0.265 64 G C 0.107 175.020 174.900 0.021 0.000 1.234 64 G CA 0.772 45.912 45.100 0.067 0.000 0.944 64 G HN 1.836 nan 8.290 nan 0.000 0.568 65 T N -2.178 112.313 114.554 -0.105 0.000 2.841 65 T HA 0.746 5.096 4.350 0.000 0.000 0.296 65 T C -0.613 173.969 174.700 -0.196 0.000 1.166 65 T CA 0.243 62.186 62.100 -0.261 0.000 1.007 65 T CB 2.201 70.722 68.868 -0.578 0.000 1.253 65 T HN 2.418 nan 8.240 nan 0.000 0.511 66 N N -1.156 117.415 118.700 -0.216 0.000 2.859 66 N HA 0.363 5.103 4.740 0.000 0.000 0.250 66 N C -0.560 174.903 175.510 -0.079 0.000 1.341 66 N CA -0.775 52.203 53.050 -0.121 0.000 0.881 66 N CB 0.823 39.230 38.487 -0.133 0.000 1.516 66 N HN 0.353 nan 8.380 nan 0.000 0.503 67 D N 0.219 120.617 120.400 -0.003 0.000 2.219 67 D HA -0.012 4.628 4.640 0.000 0.000 0.205 67 D C 1.701 178.012 176.300 0.019 0.000 0.970 67 D CA 1.550 55.577 54.000 0.045 0.000 0.851 67 D CB -0.347 40.500 40.800 0.078 0.000 0.943 67 D HN 0.683 nan 8.370 nan 0.000 0.488 68 A N 0.610 123.417 122.820 -0.021 0.000 2.067 68 A HA -0.119 4.201 4.320 0.000 0.000 0.219 68 A C 1.235 178.731 177.584 -0.147 0.000 1.158 68 A CA 1.017 53.022 52.037 -0.054 0.000 0.661 68 A CB -0.028 18.924 19.000 -0.081 0.000 0.801 68 A HN -0.034 nan 8.150 nan 0.000 0.452 69 D N 0.619 120.914 120.400 -0.175 0.000 2.319 69 D HA 0.099 4.739 4.640 0.000 0.000 0.230 69 D C -0.145 176.086 176.300 -0.113 0.000 1.094 69 D CA 0.202 54.079 54.000 -0.204 0.000 0.856 69 D CB 0.078 40.703 40.800 -0.292 0.000 0.915 69 D HN 0.568 nan 8.370 nan 0.000 0.517 70 E N 0.783 120.963 120.200 -0.033 0.000 2.174 70 E HA 0.118 4.469 4.350 0.000 0.000 0.282 70 E C 0.605 177.234 176.600 0.049 0.000 0.992 70 E CA -0.282 56.139 56.400 0.035 0.000 0.803 70 E CB 1.486 31.245 29.700 0.099 0.000 1.090 70 E HN -0.063 nan 8.360 nan 0.000 0.396 71 E N 1.074 121.306 120.200 0.053 0.000 2.489 71 E HA 0.014 4.364 4.350 0.000 0.000 0.193 71 E C 0.232 176.867 176.600 0.058 0.000 1.057 71 E CA 0.229 56.656 56.400 0.046 0.000 0.866 71 E CB 0.371 30.089 29.700 0.030 0.000 0.916 71 E HN 0.516 nan 8.360 nan 0.000 0.500 72 S N -1.867 113.897 115.700 0.107 0.000 2.683 72 S HA 0.149 4.620 4.470 0.000 0.000 0.269 72 S C 0.677 175.383 174.600 0.177 0.000 1.165 72 S CA -0.059 58.222 58.200 0.136 0.000 0.840 72 S CB 0.781 64.057 63.200 0.127 0.000 1.169 72 S HN -0.076 nan 8.310 nan 0.000 0.490 73 S N 0.070 115.887 115.700 0.195 0.000 2.561 73 S HA 0.192 4.662 4.470 0.000 0.000 0.225 73 S C 0.581 175.277 174.600 0.160 0.000 0.977 73 S CA 0.578 58.877 58.200 0.165 0.000 0.926 73 S CB -0.941 62.338 63.200 0.132 0.000 0.769 73 S HN 0.988 nan 8.310 nan 0.000 0.533 74 Q N -1.070 118.828 119.800 0.163 0.000 2.707 74 Q HA 0.630 4.970 4.340 0.000 0.000 0.307 74 Q C -1.682 174.248 176.000 -0.118 0.000 0.934 74 Q CA -1.209 54.597 55.803 0.005 0.000 0.753 74 Q CB 1.387 30.072 28.738 -0.088 0.000 1.478 74 Q HN -0.049 nan 8.270 nan 0.000 0.458 75 V N 2.494 122.247 119.914 -0.269 0.000 2.405 75 V HA 0.067 4.187 4.120 0.000 0.000 0.264 75 V C 0.700 176.665 176.094 -0.215 0.000 1.048 75 V CA -0.051 62.122 62.300 -0.211 0.000 0.966 75 V CB 0.126 31.764 31.823 -0.308 0.000 1.015 75 V HN 0.741 nan 8.190 nan 0.000 0.477 76 H N 3.150 122.253 119.070 0.055 0.000 2.512 76 H HA 0.197 4.753 4.556 0.000 0.000 0.279 76 H C 1.416 176.807 175.328 0.105 0.000 0.999 76 H CA 0.688 56.791 56.048 0.093 0.000 1.283 76 H CB 0.458 30.289 29.762 0.114 0.000 1.421 76 H HN 0.685 nan 8.280 nan 0.000 0.554 77 A N 1.533 124.454 122.820 0.168 0.000 2.511 77 A HA -0.041 4.279 4.320 0.000 0.000 0.242 77 A C 1.523 179.132 177.584 0.041 0.000 1.069 77 A CA -0.090 52.006 52.037 0.098 0.000 0.763 77 A CB 0.587 19.589 19.000 0.003 0.000 1.001 77 A HN 0.230 nan 8.150 nan 0.000 0.498 78 Q N 1.194 121.010 119.800 0.026 0.000 2.172 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.200 78 Q C 0.687 176.668 176.000 -0.031 0.000 0.964 78 Q CA 1.763 57.563 55.803 -0.006 0.000 0.855 78 Q CB -0.035 28.681 28.738 -0.036 0.000 0.918 78 Q HN 1.133 nan 8.270 nan 0.000 0.444 79 G N -0.904 107.869 108.800 -0.046 0.000 2.576 79 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 79 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 79 G C -2.363 172.493 174.900 -0.073 0.000 1.442 79 G CA -0.485 44.582 45.100 -0.055 0.000 0.792 79 G HN 0.148 nan 8.290 nan 0.000 0.491 80 L N 0.416 121.598 121.223 -0.068 0.000 2.385 80 L HA 0.846 5.186 4.340 0.000 0.000 0.273 80 L C -1.097 175.716 176.870 -0.094 0.000 0.990 80 L CA -0.842 53.949 54.840 -0.083 0.000 0.821 80 L CB 2.265 44.292 42.059 -0.053 0.000 1.279 80 L HN 0.420 nan 8.230 nan 0.000 0.412 81 V N 6.704 126.546 119.914 -0.119 0.000 2.376 81 V HA 0.527 4.647 4.120 0.000 0.000 0.287 81 V C -0.016 175.993 176.094 -0.141 0.000 1.015 81 V CA -0.373 61.843 62.300 -0.139 0.000 0.834 81 V CB 1.153 32.865 31.823 -0.185 0.000 1.001 81 V HN 0.783 nan 8.190 nan 0.000 0.428 82 I N 1.945 122.435 120.570 -0.132 0.000 3.108 82 I HA 0.736 4.906 4.170 0.000 0.000 0.312 82 I C 0.826 176.853 176.117 -0.149 0.000 1.095 82 I CA -1.007 60.208 61.300 -0.143 0.000 1.000 82 I CB 2.442 40.356 38.000 -0.144 0.000 1.229 82 I HN 0.427 nan 8.210 nan 0.000 0.454 83 R N 1.348 121.738 120.500 -0.183 0.000 2.112 83 R HA 0.255 4.595 4.340 0.000 0.000 0.216 83 R C -0.178 176.018 176.300 -0.174 0.000 1.080 83 R CA 1.231 57.220 56.100 -0.185 0.000 0.996 83 R CB 0.110 30.272 30.300 -0.231 0.000 0.902 83 R HN 0.875 nan 8.270 nan 0.000 0.449 84 D N -0.405 119.876 120.400 -0.199 0.000 2.977 84 D HA 0.130 4.770 4.640 0.000 0.000 0.220 84 D C -1.726 174.536 176.300 -0.063 0.000 1.267 84 D CA -0.653 53.272 54.000 -0.127 0.000 0.884 84 D CB 1.582 42.279 40.800 -0.172 0.000 1.667 84 D HN 0.062 nan 8.370 nan 0.000 0.536 85 L N 5.458 126.661 121.223 -0.033 0.000 2.265 85 L HA 0.471 4.811 4.340 0.000 0.000 0.289 85 L C -2.252 174.621 176.870 0.005 0.000 1.033 85 L CA -1.248 53.572 54.840 -0.033 0.000 0.814 85 L CB 1.146 43.180 42.059 -0.041 0.000 1.203 85 L HN 0.196 nan 8.230 nan 0.000 0.423 86 P HA -0.021 nan 4.420 nan 0.000 0.269 86 P C 0.723 178.013 177.300 -0.016 0.000 1.209 86 P CA -0.433 62.659 63.100 -0.013 0.000 0.776 86 P CB 0.836 32.504 31.700 -0.053 0.000 0.876 87 L N 1.729 122.942 121.223 -0.017 0.000 2.042 87 L HA -0.061 4.279 4.340 0.000 0.000 0.210 87 L C 1.434 178.300 176.870 -0.007 0.000 1.076 87 L CA 1.683 56.517 54.840 -0.009 0.000 0.749 87 L CB -1.160 40.892 42.059 -0.011 0.000 0.893 87 L HN 0.524 nan 8.230 nan 0.000 0.432 88 I N -4.960 115.603 120.570 -0.012 0.000 3.074 88 I HA 0.728 4.898 4.170 0.000 0.000 0.310 88 I C -0.578 175.539 176.117 -0.000 0.000 1.153 88 I CA -1.189 60.110 61.300 -0.002 0.000 0.993 88 I CB 2.073 40.075 38.000 0.003 0.000 1.237 88 I HN -0.213 nan 8.210 nan 0.000 0.443 89 A N 2.137 124.965 122.820 0.012 0.000 2.305 89 A HA 0.709 5.029 4.320 0.000 0.000 0.322 89 A C -0.238 177.362 177.584 0.026 0.000 1.187 89 A CA -0.478 51.573 52.037 0.023 0.000 0.825 89 A CB 1.115 20.132 19.000 0.027 0.000 1.164 89 A HN 0.687 nan 8.150 nan 0.000 0.498 90 S N 2.703 118.423 115.700 0.033 0.000 2.279 90 S HA 0.432 4.902 4.470 0.000 0.000 0.176 90 S C -1.013 173.622 174.600 0.059 0.000 1.554 90 S CA -0.670 57.555 58.200 0.043 0.000 1.242 90 S CB -0.434 62.788 63.200 0.036 0.000 1.163 90 S HN 0.821 nan 8.310 nan 0.000 0.449 91 N N 2.307 121.039 118.700 0.053 0.000 2.431 91 N HA 0.178 4.918 4.740 0.000 0.000 0.275 91 N C 0.506 176.038 175.510 0.036 0.000 1.091 91 N CA -0.625 52.459 53.050 0.056 0.000 0.922 91 N CB 1.012 39.482 38.487 -0.028 0.000 1.666 91 N HN 0.410 nan 8.380 nan 0.000 0.484 92 F N 2.662 122.634 119.950 0.036 0.000 2.333 92 F HA 0.116 4.643 4.527 0.000 0.000 0.300 92 F C 1.516 177.344 175.800 0.047 0.000 1.083 92 F CA 0.606 58.631 58.000 0.041 0.000 1.395 92 F CB 0.016 39.042 39.000 0.044 0.000 1.056 92 F HN 0.321 nan 8.300 nan 0.000 0.529 93 R N 0.591 120.569 120.500 -0.871 0.000 2.276 93 R HA 0.020 4.360 4.340 0.000 0.000 0.196 93 R C 0.309 176.455 176.300 -0.257 0.000 0.961 93 R CA 0.192 55.929 56.100 -0.605 0.000 1.024 93 R CB -0.631 29.248 30.300 -0.703 0.000 0.940 93 R HN 0.274 nan 8.270 nan 0.000 0.480 94 N N 1.232 119.827 118.700 -0.176 0.000 2.458 94 N HA -0.066 4.674 4.740 0.000 0.000 0.258 94 N C 0.669 176.153 175.510 -0.043 0.000 1.219 94 N CA 0.668 53.663 53.050 -0.091 0.000 0.902 94 N CB 1.019 39.479 38.487 -0.045 0.000 1.076 94 N HN 0.068 nan 8.380 nan 0.000 0.455 95 T N -0.354 114.183 114.554 -0.028 0.000 2.986 95 T HA 0.269 4.619 4.350 0.000 0.000 0.264 95 T C 0.038 174.758 174.700 0.034 0.000 0.964 95 T CA -0.396 61.709 62.100 0.009 0.000 0.895 95 T CB -0.080 68.800 68.868 0.019 0.000 1.163 95 T HN 0.610 nan 8.240 nan 0.000 0.517 96 E N 1.632 121.849 120.200 0.029 0.000 2.537 96 E HA 0.302 4.652 4.350 0.000 0.000 0.301 96 E C -1.893 174.740 176.600 0.055 0.000 0.990 96 E CA -0.687 55.752 56.400 0.065 0.000 0.828 96 E CB 1.506 31.287 29.700 0.135 0.000 1.243 96 E HN 0.446 nan 8.360 nan 0.000 0.414 97 D N 2.974 123.411 120.400 0.062 0.000 2.423 97 D HA -0.048 4.592 4.640 0.000 0.000 0.238 97 D C 1.245 177.602 176.300 0.095 0.000 1.142 97 D CA -0.443 53.592 54.000 0.057 0.000 0.884 97 D CB 0.890 41.716 40.800 0.045 0.000 1.199 97 D HN 0.363 nan 8.370 nan 0.000 0.438 98 L N 2.647 123.913 121.223 0.071 0.000 1.997 98 L HA -0.227 4.113 4.340 0.000 0.000 0.216 98 L C 2.287 179.248 176.870 0.152 0.000 1.074 98 L CA 2.205 57.106 54.840 0.102 0.000 0.763 98 L CB -1.235 40.826 42.059 0.003 0.000 0.890 98 L HN 0.728 nan 8.230 nan 0.000 0.434 99 S N -1.441 114.310 115.700 0.084 0.000 2.359 99 S HA -0.216 4.255 4.470 0.000 0.000 0.224 99 S C 2.090 176.749 174.600 0.098 0.000 1.035 99 S CA 1.691 59.935 58.200 0.074 0.000 1.018 99 S CB -0.416 62.807 63.200 0.038 0.000 0.876 99 S HN 0.675 nan 8.310 nan 0.000 0.448 100 S N -0.112 115.651 115.700 0.104 0.000 2.383 100 S HA -0.129 4.342 4.470 0.000 0.000 0.229 100 S C 1.557 176.249 174.600 0.154 0.000 1.030 100 S CA 1.484 59.745 58.200 0.103 0.000 1.002 100 S CB -0.606 62.652 63.200 0.096 0.000 0.829 100 S HN 0.725 nan 8.310 nan 0.000 0.467 101 Y N 2.199 122.542 120.300 0.072 0.000 2.200 101 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 101 Y C 1.846 177.848 175.900 0.169 0.000 1.137 101 Y CA 1.167 59.346 58.100 0.132 0.000 1.163 101 Y CB -0.372 38.165 38.460 0.129 0.000 0.988 101 Y HN 0.145 nan 8.280 nan 0.000 0.518 102 L N -0.134 121.207 121.223 0.196 0.000 2.056 102 L HA -0.225 4.115 4.340 0.000 0.000 0.207 102 L C 2.372 179.256 176.870 0.023 0.000 1.078 102 L CA 1.616 56.508 54.840 0.087 0.000 0.749 102 L CB -0.567 41.545 42.059 0.088 0.000 0.901 102 L HN 0.099 nan 8.230 nan 0.000 0.433 103 K N 0.127 120.541 120.400 0.024 0.000 2.032 103 K HA -0.234 4.086 4.320 0.000 0.000 0.209 103 K C 2.232 178.800 176.600 -0.053 0.000 1.048 103 K CA 1.603 57.885 56.287 -0.007 0.000 0.927 103 K CB -0.284 32.218 32.500 0.004 0.000 0.712 103 K HN 0.225 nan 8.250 nan 0.000 0.441 104 R N 0.592 121.038 120.500 -0.089 0.000 2.105 104 R HA -0.164 4.176 4.340 0.000 0.000 0.239 104 R C 1.484 177.562 176.300 -0.370 0.000 1.135 104 R CA 1.547 57.522 56.100 -0.208 0.000 0.967 104 R CB -0.153 30.008 30.300 -0.231 0.000 0.861 104 R HN 0.360 nan 8.270 nan 0.000 0.442 105 H N 0.321 119.254 119.070 -0.229 0.000 2.539 105 H HA 0.112 4.668 4.556 0.000 0.000 0.269 105 H C 0.045 175.289 175.328 -0.140 0.000 0.980 105 H CA 0.147 56.058 56.048 -0.228 0.000 1.152 105 H CB 0.133 29.687 29.762 -0.347 0.000 1.407 105 H HN 0.335 nan 8.280 nan 0.000 0.564 106 N N 1.046 119.722 118.700 -0.039 0.000 2.738 106 N HA -0.165 4.575 4.740 0.000 0.000 0.249 106 N C -0.725 174.781 175.510 -0.006 0.000 1.047 106 N CA 0.308 53.342 53.050 -0.026 0.000 0.707 106 N CB -0.933 37.533 38.487 -0.034 0.000 0.937 106 N HN 0.247 nan 8.380 nan 0.000 0.545 107 I N 1.001 121.573 120.570 0.004 0.000 2.353 107 I HA 0.230 4.400 4.170 0.000 0.000 0.293 107 I C 1.059 177.174 176.117 -0.003 0.000 0.992 107 I CA -0.594 60.707 61.300 0.002 0.000 1.268 107 I CB 1.435 39.441 38.000 0.010 0.000 1.387 107 I HN -0.246 nan 8.210 nan 0.000 0.478 108 V N 6.175 126.082 119.914 -0.011 0.000 2.470 108 V HA 0.507 4.627 4.120 0.000 0.000 0.276 108 V C 0.614 176.695 176.094 -0.022 0.000 1.040 108 V CA -0.152 62.139 62.300 -0.015 0.000 1.008 108 V CB 0.820 32.632 31.823 -0.019 0.000 0.990 108 V HN 0.929 nan 8.190 nan 0.000 0.477 109 A N 6.178 128.987 122.820 -0.019 0.000 2.454 109 A HA 0.916 5.236 4.320 0.000 0.000 0.302 109 A C -1.030 176.535 177.584 -0.032 0.000 1.079 109 A CA -0.616 51.403 52.037 -0.029 0.000 0.731 109 A CB 1.664 20.651 19.000 -0.020 0.000 1.299 109 A HN 0.816 nan 8.150 nan 0.000 0.413 110 I N 0.563 121.105 120.570 -0.047 0.000 2.647 110 I HA 0.786 4.956 4.170 0.000 0.000 0.295 110 I C -0.187 175.896 176.117 -0.057 0.000 1.078 110 I CA -0.565 60.709 61.300 -0.044 0.000 1.048 110 I CB 1.927 39.900 38.000 -0.046 0.000 1.239 110 I HN 0.950 nan 8.210 nan 0.000 0.421 111 A N 3.932 126.725 122.820 -0.045 0.000 2.437 111 A HA 0.705 5.025 4.320 0.000 0.000 0.292 111 A C -0.571 176.987 177.584 -0.042 0.000 1.173 111 A CA -0.172 51.831 52.037 -0.057 0.000 0.785 111 A CB 0.987 19.955 19.000 -0.054 0.000 1.351 111 A HN 0.843 nan 8.150 nan 0.000 0.431 112 D N -1.702 118.666 120.400 -0.053 0.000 3.068 112 D HA -0.164 4.476 4.640 0.000 0.000 0.218 112 D C -0.088 176.203 176.300 -0.015 0.000 1.145 112 D CA 1.656 55.635 54.000 -0.035 0.000 0.896 112 D CB -2.221 38.570 40.800 -0.016 0.000 1.105 112 D HN 0.916 nan 8.370 nan 0.000 0.423 113 I N -2.980 117.573 120.570 -0.028 0.000 2.750 113 I HA 0.494 4.665 4.170 0.000 0.000 0.308 113 I C 0.335 176.444 176.117 -0.014 0.000 1.016 113 I CA -0.761 60.549 61.300 0.016 0.000 1.098 113 I CB 1.320 39.341 38.000 0.035 0.000 1.279 113 I HN -0.308 nan 8.210 nan 0.000 0.454 114 D N 3.264 123.704 120.400 0.066 0.000 2.489 114 D HA 0.006 4.646 4.640 0.000 0.000 0.237 114 D C 1.352 177.626 176.300 -0.043 0.000 1.212 114 D CA 0.500 54.520 54.000 0.033 0.000 1.058 114 D CB 0.419 41.282 40.800 0.105 0.000 1.098 114 D HN 0.823 nan 8.370 nan 0.000 0.509 115 T N 0.570 115.047 114.554 -0.129 0.000 2.881 115 T HA -0.215 4.135 4.350 0.000 0.000 0.270 115 T C 1.856 176.446 174.700 -0.184 0.000 1.068 115 T CA 0.749 62.731 62.100 -0.198 0.000 1.131 115 T CB 0.044 68.799 68.868 -0.187 0.000 0.871 115 T HN 0.335 nan 8.240 nan 0.000 0.479 116 R N 1.391 121.808 120.500 -0.139 0.000 2.090 116 R HA 0.041 4.381 4.340 0.000 0.000 0.228 116 R C 2.567 178.789 176.300 -0.131 0.000 1.110 116 R CA 1.262 57.272 56.100 -0.150 0.000 0.973 116 R CB -0.211 30.018 30.300 -0.117 0.000 0.869 116 R HN 0.495 nan 8.270 nan 0.000 0.440 117 K N 0.399 120.769 120.400 -0.050 0.000 2.026 117 K HA -0.175 4.145 4.320 0.000 0.000 0.208 117 K C 2.049 178.668 176.600 0.031 0.000 1.048 117 K CA 1.412 57.715 56.287 0.027 0.000 0.929 117 K CB -0.231 32.361 32.500 0.154 0.000 0.713 117 K HN 0.156 nan 8.250 nan 0.000 0.439 118 L N 1.624 122.833 121.223 -0.024 0.000 1.990 118 L HA -0.192 4.148 4.340 0.000 0.000 0.213 118 L C 2.033 178.788 176.870 -0.190 0.000 1.072 118 L CA 2.249 56.975 54.840 -0.190 0.000 0.755 118 L CB -1.190 40.513 42.059 -0.593 0.000 0.889 118 L HN 0.246 nan 8.230 nan 0.000 0.432 119 T N -0.185 114.192 114.554 -0.296 0.000 2.684 119 T HA -0.221 4.129 4.350 0.000 0.000 0.267 119 T C 1.979 176.365 174.700 -0.523 0.000 1.036 119 T CA 1.883 63.653 62.100 -0.551 0.000 1.148 119 T CB -0.255 68.187 68.868 -0.709 0.000 0.863 119 T HN 0.375 nan 8.240 nan 0.000 0.436 120 R N 0.167 120.468 120.500 -0.331 0.000 2.148 120 R HA 0.024 4.364 4.340 0.000 0.000 0.227 120 R C 2.305 178.509 176.300 -0.161 0.000 1.103 120 R CA 0.681 56.631 56.100 -0.249 0.000 0.983 120 R CB -0.413 29.791 30.300 -0.160 0.000 0.874 120 R HN 0.230 nan 8.270 nan 0.000 0.451 121 L N 0.975 122.139 121.223 -0.099 0.000 2.027 121 L HA -0.091 4.249 4.340 0.000 0.000 0.206 121 L C 1.827 178.685 176.870 -0.020 0.000 1.074 121 L CA 1.624 56.450 54.840 -0.024 0.000 0.745 121 L CB -0.464 41.629 42.059 0.057 0.000 0.898 121 L HN 0.110 nan 8.230 nan 0.000 0.433 122 L N -0.527 120.676 121.223 -0.033 0.000 2.046 122 L HA -0.198 4.142 4.340 0.000 0.000 0.208 122 L C 2.818 179.673 176.870 -0.024 0.000 1.077 122 L CA 1.639 56.503 54.840 0.039 0.000 0.747 122 L CB -0.621 41.533 42.059 0.158 0.000 0.896 122 L HN 0.353 nan 8.230 nan 0.000 0.432 123 R N 0.103 120.455 120.500 -0.247 0.000 2.062 123 R HA -0.160 4.180 4.340 0.000 0.000 0.231 123 R C 2.210 178.467 176.300 -0.072 0.000 1.136 123 R CA 1.407 57.221 56.100 -0.478 0.000 0.948 123 R CB -0.036 29.935 30.300 -0.548 0.000 0.845 123 R HN 0.231 nan 8.270 nan 0.000 0.430 124 E N 0.870 121.036 120.200 -0.057 0.000 2.028 124 E HA -0.118 4.232 4.350 0.000 0.000 0.191 124 E C 1.597 178.231 176.600 0.058 0.000 0.988 124 E CA 1.332 57.740 56.400 0.013 0.000 0.799 124 E CB 0.011 29.703 29.700 -0.014 0.000 0.755 124 E HN 0.352 nan 8.360 nan 0.000 0.447 125 K N 0.014 120.445 120.400 0.051 0.000 2.374 125 K HA 0.223 4.543 4.320 0.000 0.000 0.196 125 K C 0.527 177.186 176.600 0.099 0.000 1.023 125 K CA 0.458 56.785 56.287 0.067 0.000 1.103 125 K CB 0.899 33.427 32.500 0.047 0.000 0.848 125 K HN 0.178 nan 8.250 nan 0.000 0.528 126 G N 1.509 110.400 108.800 0.151 0.000 2.781 126 G HA2 -0.193 3.767 3.960 0.000 0.000 0.683 126 G HA3 -0.193 3.767 3.960 0.000 0.000 0.683 126 G C -0.276 174.719 174.900 0.159 0.000 1.390 126 G CA -0.615 44.603 45.100 0.198 0.000 0.850 126 G HN 0.315 nan 8.290 nan 0.000 0.557 127 A N 0.333 123.250 122.820 0.162 0.000 2.555 127 A HA 0.524 4.844 4.320 0.000 0.000 0.233 127 A C 0.696 178.332 177.584 0.086 0.000 1.060 127 A CA 1.468 53.574 52.037 0.114 0.000 0.759 127 A CB 0.270 19.318 19.000 0.079 0.000 0.995 127 A HN 0.982 nan 8.150 nan 0.000 0.506 128 Q N 0.403 120.247 119.800 0.072 0.000 2.418 128 Q HA 0.268 4.608 4.340 0.000 0.000 0.282 128 Q C -1.256 174.776 176.000 0.053 0.000 1.044 128 Q CA -1.068 54.777 55.803 0.070 0.000 0.813 128 Q CB 1.832 30.610 28.738 0.067 0.000 1.428 128 Q HN 0.856 nan 8.270 nan 0.000 0.402 129 N N -0.041 118.703 118.700 0.073 0.000 2.515 129 N HA 0.638 5.378 4.740 0.000 0.000 0.279 129 N C -0.379 175.122 175.510 -0.014 0.000 1.164 129 N CA 0.076 53.144 53.050 0.030 0.000 0.982 129 N CB 1.547 40.150 38.487 0.193 0.000 1.170 129 N HN 0.740 nan 8.380 nan 0.000 0.474 130 G N -1.278 107.459 108.800 -0.106 0.000 2.687 130 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 130 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 130 G C -1.691 173.151 174.900 -0.096 0.000 1.420 130 G CA -0.387 44.674 45.100 -0.065 0.000 0.796 130 G HN 0.668 nan 8.290 nan 0.000 0.485 131 C N 0.194 119.464 119.300 -0.050 0.000 2.686 131 C HA 0.802 5.262 4.460 0.000 0.000 0.318 131 C C -0.826 174.141 174.990 -0.037 0.000 1.160 131 C CA -0.669 58.320 59.018 -0.049 0.000 1.396 131 C CB -0.096 27.632 27.740 -0.020 0.000 1.924 131 C HN 0.609 nan 8.230 nan 0.000 0.471 132 I N 5.932 126.476 120.570 -0.044 0.000 2.404 132 I HA 0.519 4.689 4.170 0.000 0.000 0.293 132 I C -0.454 175.649 176.117 -0.024 0.000 0.992 132 I CA -0.419 60.859 61.300 -0.037 0.000 1.149 132 I CB 1.566 39.538 38.000 -0.047 0.000 1.315 132 I HN 0.528 nan 8.210 nan 0.000 0.446 133 I N 5.776 126.337 120.570 -0.015 0.000 2.410 133 I HA 0.505 4.675 4.170 0.000 0.000 0.286 133 I C -0.176 175.940 176.117 -0.000 0.000 1.009 133 I CA -0.457 60.840 61.300 -0.005 0.000 1.111 133 I CB 1.847 39.849 38.000 0.004 0.000 1.262 133 I HN 0.581 nan 8.210 nan 0.000 0.443 134 A N 5.111 127.931 122.820 -0.001 0.000 2.267 134 A HA 0.930 5.250 4.320 0.000 0.000 0.315 134 A C 0.021 177.608 177.584 0.006 0.000 1.297 134 A CA -0.228 51.810 52.037 0.003 0.000 0.865 134 A CB 0.869 19.867 19.000 -0.003 0.000 1.165 134 A HN 0.905 nan 8.150 nan 0.000 0.513 135 G N 0.731 109.538 108.800 0.010 0.000 2.379 135 G HA2 0.380 4.340 3.960 0.000 0.000 0.301 135 G HA3 0.380 4.340 3.960 0.000 0.000 0.301 135 G C -0.338 174.570 174.900 0.012 0.000 1.258 135 G CA -0.065 45.040 45.100 0.010 0.000 0.862 135 G HN 0.275 nan 8.290 nan 0.000 0.484 136 D N 0.081 120.487 120.400 0.011 0.000 2.078 136 D HA -0.034 4.606 4.640 0.000 0.000 0.193 136 D C 0.653 176.961 176.300 0.014 0.000 0.990 136 D CA 1.310 55.316 54.000 0.010 0.000 0.827 136 D CB 0.052 40.856 40.800 0.007 0.000 0.975 136 D HN 0.308 nan 8.370 nan 0.000 0.451 137 N N 0.558 119.267 118.700 0.015 0.000 2.762 137 N HA 0.232 4.972 4.740 0.000 0.000 0.252 137 N C -2.686 172.838 175.510 0.024 0.000 1.269 137 N CA -0.886 52.175 53.050 0.018 0.000 0.799 137 N CB 1.964 40.459 38.487 0.013 0.000 1.173 137 N HN -0.104 nan 8.380 nan 0.000 0.516 138 P HA -0.011 nan 4.420 nan 0.000 0.261 138 P C -0.628 176.697 177.300 0.041 0.000 1.203 138 P CA 0.033 63.155 63.100 0.036 0.000 0.767 138 P CB 0.422 32.148 31.700 0.043 0.000 0.785 139 D N 3.014 123.431 120.400 0.029 0.000 2.344 139 D HA 0.212 4.852 4.640 0.000 0.000 0.253 139 D C 1.180 177.498 176.300 0.030 0.000 1.255 139 D CA -0.280 53.737 54.000 0.029 0.000 0.894 139 D CB 0.754 41.566 40.800 0.021 0.000 1.067 139 D HN 0.266 nan 8.370 nan 0.000 0.492 140 A N 4.026 126.871 122.820 0.041 0.000 1.969 140 A HA 0.023 4.343 4.320 0.000 0.000 0.218 140 A C 2.082 179.680 177.584 0.023 0.000 1.169 140 A CA 1.547 53.606 52.037 0.037 0.000 0.635 140 A CB -0.490 18.548 19.000 0.064 0.000 0.810 140 A HN 0.651 nan 8.150 nan 0.000 0.445 141 A N -0.689 122.145 122.820 0.023 0.000 1.968 141 A HA 0.094 4.414 4.320 0.000 0.000 0.217 141 A C 2.050 179.645 177.584 0.019 0.000 1.169 141 A CA 1.479 53.527 52.037 0.019 0.000 0.638 141 A CB -0.470 18.540 19.000 0.016 0.000 0.812 141 A HN 0.547 nan 8.150 nan 0.000 0.446 142 L N -0.043 121.191 121.223 0.019 0.000 2.017 142 L HA -0.040 4.300 4.340 0.000 0.000 0.208 142 L C 2.703 179.585 176.870 0.020 0.000 1.073 142 L CA 2.138 56.990 54.840 0.020 0.000 0.745 142 L CB -0.981 41.089 42.059 0.018 0.000 0.894 142 L HN 0.345 nan 8.230 nan 0.000 0.432 143 A N -0.556 122.274 122.820 0.017 0.000 1.873 143 A HA -0.258 4.062 4.320 0.000 0.000 0.218 143 A C 2.254 179.849 177.584 0.018 0.000 1.193 143 A CA 2.131 54.175 52.037 0.013 0.000 0.629 143 A CB -1.212 17.790 19.000 0.003 0.000 0.826 143 A HN 0.474 nan 8.150 nan 0.000 0.447 144 L N 0.126 121.359 121.223 0.018 0.000 2.081 144 L HA -0.196 4.144 4.340 0.000 0.000 0.212 144 L C 2.215 179.103 176.870 0.031 0.000 1.080 144 L CA 2.604 57.457 54.840 0.022 0.000 0.754 144 L CB -0.837 41.233 42.059 0.017 0.000 0.893 144 L HN 0.629 nan 8.230 nan 0.000 0.433 145 E N -0.592 119.627 120.200 0.031 0.000 2.017 145 E HA -0.252 4.098 4.350 0.000 0.000 0.193 145 E C 2.129 178.759 176.600 0.050 0.000 0.997 145 E CA 1.498 57.919 56.400 0.036 0.000 0.804 145 E CB -0.013 29.705 29.700 0.030 0.000 0.757 145 E HN 0.517 nan 8.360 nan 0.000 0.448 146 K N 0.085 120.515 120.400 0.050 0.000 2.103 146 K HA -0.152 4.168 4.320 0.000 0.000 0.207 146 K C 2.176 178.833 176.600 0.095 0.000 1.048 146 K CA 1.022 57.350 56.287 0.068 0.000 0.930 146 K CB -0.177 32.352 32.500 0.049 0.000 0.716 146 K HN 0.107 nan 8.250 nan 0.000 0.444 147 A N 2.070 124.931 122.820 0.067 0.000 1.877 147 A HA -0.178 4.142 4.320 0.000 0.000 0.216 147 A C 2.144 179.807 177.584 0.132 0.000 1.186 147 A CA 1.270 53.353 52.037 0.077 0.000 0.620 147 A CB -0.416 18.609 19.000 0.042 0.000 0.822 147 A HN 0.205 nan 8.150 nan 0.000 0.443 148 R N -0.566 119.992 120.500 0.096 0.000 2.091 148 R HA -0.120 4.220 4.340 0.000 0.000 0.238 148 R C 2.292 178.653 176.300 0.101 0.000 1.136 148 R CA 1.313 57.466 56.100 0.089 0.000 0.959 148 R CB -0.557 29.778 30.300 0.058 0.000 0.856 148 R HN 0.507 nan 8.270 nan 0.000 0.437 149 A N 0.934 123.816 122.820 0.104 0.000 2.168 149 A HA -0.071 4.249 4.320 0.000 0.000 0.215 149 A C 0.743 178.398 177.584 0.118 0.000 1.152 149 A CA -0.038 52.052 52.037 0.089 0.000 0.716 149 A CB -0.461 18.586 19.000 0.078 0.000 0.794 149 A HN 0.263 nan 8.150 nan 0.000 0.465 150 F N 0.952 120.916 119.950 0.023 0.000 2.578 150 F HA 0.201 4.728 4.527 0.000 0.000 0.376 150 F C -1.099 174.718 175.800 0.029 0.000 1.085 150 F CA -1.598 56.418 58.000 0.027 0.000 1.260 150 F CB 0.975 39.993 39.000 0.030 0.000 1.095 150 F HN 0.030 nan 8.300 nan 0.000 0.573 151 P HA 0.116 nan 4.420 nan 0.000 0.216 151 P C -0.017 177.023 177.300 -0.434 0.000 1.153 151 P CA 1.466 64.261 63.100 -0.509 0.000 0.844 151 P CB -0.134 31.268 31.700 -0.496 0.000 0.787 152 G N -1.553 106.788 108.800 -0.765 0.000 2.576 152 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 152 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 152 G C -0.279 174.609 174.900 -0.020 0.000 1.242 152 G CA -0.695 44.330 45.100 -0.125 0.000 0.819 152 G HN 0.058 nan 8.290 nan 0.000 0.655 153 L N 1.010 122.354 121.223 0.201 0.000 2.418 153 L HA 0.218 4.558 4.340 0.000 0.000 0.218 153 L C 1.685 178.718 176.870 0.270 0.000 1.125 153 L CA 0.440 55.422 54.840 0.236 0.000 0.835 153 L CB -0.649 41.598 42.059 0.313 0.000 0.953 153 L HN 0.658 nan 8.230 nan 0.000 0.454 154 N N 0.131 118.971 118.700 0.234 0.000 2.447 154 N HA 0.170 4.910 4.740 0.000 0.000 0.263 154 N C 1.188 176.766 175.510 0.114 0.000 1.226 154 N CA 0.711 53.920 53.050 0.266 0.000 0.906 154 N CB 0.260 38.847 38.487 0.166 0.000 1.060 154 N HN 0.330 nan 8.380 nan 0.000 0.468 155 G N 3.080 111.910 108.800 0.049 0.000 2.168 155 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 155 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 155 G C 0.118 174.989 174.900 -0.048 0.000 0.977 155 G CA 0.251 45.330 45.100 -0.036 0.000 0.659 155 G HN 0.593 nan 8.290 nan 0.000 0.533 156 M N 1.581 121.167 119.600 -0.024 0.000 2.113 156 M HA 0.444 4.924 4.480 0.000 0.000 0.352 156 M C -0.529 175.747 176.300 -0.040 0.000 1.170 156 M CA -0.761 54.528 55.300 -0.018 0.000 1.053 156 M CB 0.794 33.402 32.600 0.012 0.000 1.601 156 M HN 0.127 nan 8.290 nan 0.000 0.459 157 D N 5.243 125.623 120.400 -0.033 0.000 2.339 157 D HA 0.198 4.838 4.640 0.000 0.000 0.241 157 D C 0.076 176.390 176.300 0.024 0.000 1.183 157 D CA -0.098 53.885 54.000 -0.029 0.000 0.859 157 D CB 0.694 41.495 40.800 0.000 0.000 1.067 157 D HN 0.764 nan 8.370 nan 0.000 0.484 158 L N 3.250 124.488 121.223 0.025 0.000 2.515 158 L HA 0.212 4.552 4.340 0.000 0.000 0.223 158 L C 2.293 179.214 176.870 0.084 0.000 1.079 158 L CA 0.262 55.142 54.840 0.067 0.000 0.857 158 L CB -0.088 42.022 42.059 0.086 0.000 1.050 158 L HN 0.502 nan 8.230 nan 0.000 0.476 159 A N 1.928 124.790 122.820 0.069 0.000 1.917 159 A HA -0.265 4.055 4.320 0.000 0.000 0.219 159 A C 2.266 179.967 177.584 0.196 0.000 1.182 159 A CA 2.284 54.403 52.037 0.136 0.000 0.633 159 A CB -0.431 18.617 19.000 0.080 0.000 0.819 159 A HN 0.539 nan 8.150 nan 0.000 0.448 160 K N -0.813 119.694 120.400 0.177 0.000 2.209 160 K HA -0.123 4.197 4.320 0.000 0.000 0.204 160 K C 1.189 177.841 176.600 0.088 0.000 1.048 160 K CA 1.463 57.819 56.287 0.115 0.000 0.940 160 K CB -0.166 32.356 32.500 0.038 0.000 0.729 160 K HN 0.415 nan 8.250 nan 0.000 0.451 161 E N 1.167 121.426 120.200 0.098 0.000 2.299 161 E HA -0.067 4.283 4.350 0.000 0.000 0.193 161 E C 2.113 178.785 176.600 0.119 0.000 0.998 161 E CA 1.327 57.785 56.400 0.096 0.000 0.851 161 E CB 0.447 30.206 29.700 0.098 0.000 0.795 161 E HN 0.452 nan 8.360 nan 0.000 0.492 162 V N -2.015 117.979 119.914 0.134 0.000 3.621 162 V HA 0.177 4.297 4.120 0.000 0.000 0.263 162 V C 1.254 177.430 176.094 0.138 0.000 1.272 162 V CA -0.038 62.352 62.300 0.149 0.000 1.080 162 V CB 0.238 32.137 31.823 0.127 0.000 0.816 162 V HN -0.077 nan 8.190 nan 0.000 0.451 163 T N 2.089 116.726 114.554 0.139 0.000 2.906 163 T HA 0.141 4.491 4.350 0.000 0.000 0.320 163 T C 0.469 175.245 174.700 0.127 0.000 1.088 163 T CA 1.233 63.416 62.100 0.138 0.000 1.120 163 T CB 0.498 69.462 68.868 0.160 0.000 1.000 163 T HN 0.762 nan 8.240 nan 0.000 0.550 164 T N 2.845 117.486 114.554 0.144 0.000 2.930 164 T HA 0.392 4.742 4.350 0.000 0.000 0.306 164 T C 1.423 176.199 174.700 0.126 0.000 1.045 164 T CA -0.040 62.166 62.100 0.176 0.000 1.134 164 T CB 0.194 69.268 68.868 0.342 0.000 0.961 164 T HN 0.728 nan 8.240 nan 0.000 0.545 165 A N 3.981 126.866 122.820 0.109 0.000 1.851 165 A HA 0.047 4.368 4.320 0.000 0.000 0.216 165 A C 1.046 178.677 177.584 0.077 0.000 1.195 165 A CA 1.608 53.691 52.037 0.078 0.000 0.622 165 A CB -0.432 18.607 19.000 0.065 0.000 0.831 165 A HN 0.934 nan 8.150 nan 0.000 0.444 166 E N -1.052 119.212 120.200 0.106 0.000 2.320 166 E HA 0.645 4.995 4.350 0.000 0.000 0.264 166 E C -0.216 176.479 176.600 0.158 0.000 0.923 166 E CA -0.504 55.957 56.400 0.102 0.000 0.796 166 E CB 1.631 31.383 29.700 0.086 0.000 1.262 166 E HN 0.330 nan 8.360 nan 0.000 0.428 167 A N 1.185 124.061 122.820 0.093 0.000 2.387 167 A HA 0.446 4.766 4.320 0.000 0.000 0.251 167 A C -0.765 176.933 177.584 0.190 0.000 1.113 167 A CA 0.493 52.557 52.037 0.044 0.000 0.794 167 A CB -0.255 18.733 19.000 -0.021 0.000 1.069 167 A HN 0.771 nan 8.150 nan 0.000 0.506 168 Y N -3.307 117.023 120.300 0.050 0.000 2.732 168 Y HA 0.616 5.166 4.550 0.000 0.000 0.342 168 Y C -0.607 175.360 175.900 0.112 0.000 1.203 168 Y CA -0.533 57.614 58.100 0.078 0.000 1.092 168 Y CB 0.355 38.871 38.460 0.093 0.000 1.345 168 Y HN 0.617 nan 8.280 nan 0.000 0.458 169 S N 1.938 117.825 115.700 0.313 0.000 2.509 169 S HA 0.551 5.021 4.470 0.000 0.000 0.297 169 S C -1.860 172.972 174.600 0.386 0.000 1.118 169 S CA -0.498 57.847 58.200 0.241 0.000 1.074 169 S CB 0.847 64.133 63.200 0.143 0.000 1.038 169 S HN 0.735 nan 8.310 nan 0.000 0.498 170 W N 3.924 125.296 121.300 0.120 0.000 2.715 170 W HA 0.370 5.030 4.660 0.000 0.000 0.331 170 W C -0.417 176.148 176.519 0.077 0.000 1.031 170 W CA -0.673 56.749 57.345 0.128 0.000 1.237 170 W CB 1.565 31.105 29.460 0.134 0.000 1.378 170 W HN 0.760 nan 8.180 nan 0.000 0.454 171 T N 0.703 115.129 114.554 -0.214 0.000 3.337 171 T HA 0.136 4.486 4.350 0.000 0.000 0.299 171 T C -0.134 174.453 174.700 -0.188 0.000 0.998 171 T CA -0.152 61.901 62.100 -0.079 0.000 0.948 171 T CB 0.378 69.217 68.868 -0.048 0.000 1.170 171 T HN 0.489 nan 8.240 nan 0.000 0.508 172 Q N 0.808 120.296 119.800 -0.519 0.000 2.243 172 Q HA 0.615 4.955 4.340 0.000 0.000 0.252 172 Q C 0.340 176.413 176.000 0.122 0.000 0.909 172 Q CA -0.559 55.067 55.803 -0.296 0.000 0.922 172 Q CB 1.241 29.660 28.738 -0.532 0.000 1.215 172 Q HN 0.521 nan 8.270 nan 0.000 0.427 173 G N 1.678 110.526 108.800 0.080 0.000 2.531 173 G HA2 0.256 4.216 3.960 0.000 0.000 0.281 173 G HA3 0.256 4.216 3.960 0.000 0.000 0.281 173 G C -0.659 174.325 174.900 0.140 0.000 1.382 173 G CA -0.550 44.618 45.100 0.114 0.000 1.045 173 G HN 0.608 nan 8.290 nan 0.000 0.533 174 S N -0.778 114.986 115.700 0.106 0.000 2.580 174 S HA 0.217 4.687 4.470 0.000 0.000 0.274 174 S C -0.422 174.286 174.600 0.181 0.000 1.329 174 S CA -0.449 57.836 58.200 0.142 0.000 1.036 174 S CB 0.631 63.886 63.200 0.092 0.000 0.919 174 S HN 0.452 nan 8.310 nan 0.000 0.515 175 W N 3.377 124.699 121.300 0.037 0.000 2.137 175 W HA 0.378 5.039 4.660 0.000 0.000 0.344 175 W C 0.352 176.892 176.519 0.036 0.000 1.286 175 W CA 0.030 57.397 57.345 0.037 0.000 1.240 175 W CB 0.340 29.824 29.460 0.040 0.000 1.141 175 W HN 0.629 nan 8.180 nan 0.000 0.579 176 T N 3.157 117.206 114.554 -0.841 0.000 2.896 176 T HA 0.272 4.622 4.350 0.000 0.000 0.297 176 T C 0.092 173.813 174.700 -1.632 0.000 1.108 176 T CA -0.678 60.891 62.100 -0.885 0.000 1.004 176 T CB 1.500 70.126 68.868 -0.402 0.000 1.159 176 T HN 0.682 nan 8.240 nan 0.000 0.499 177 L N 1.812 122.372 121.223 -1.105 0.000 2.012 177 L HA 0.038 4.379 4.340 0.000 0.000 0.210 177 L C 2.491 179.122 176.870 -0.398 0.000 1.073 177 L CA 2.349 56.748 54.840 -0.735 0.000 0.748 177 L CB -1.209 40.763 42.059 -0.146 0.000 0.891 177 L HN 0.959 nan 8.230 nan 0.000 0.431 178 T N -1.140 113.232 114.554 -0.304 0.000 2.904 178 T HA 0.015 4.366 4.350 0.000 0.000 0.267 178 T C 1.448 176.043 174.700 -0.175 0.000 1.059 178 T CA 1.113 63.108 62.100 -0.175 0.000 1.137 178 T CB -0.471 68.320 68.868 -0.127 0.000 0.879 178 T HN 0.558 nan 8.240 nan 0.000 0.467 179 G N -0.305 108.338 108.800 -0.262 0.000 3.062 179 G HA2 0.493 4.453 3.960 0.000 0.000 0.228 179 G HA3 0.493 4.453 3.960 0.000 0.000 0.228 179 G C 0.847 175.617 174.900 -0.216 0.000 1.094 179 G CA 0.316 45.300 45.100 -0.193 0.000 0.782 179 G HN 0.763 nan 8.290 nan 0.000 0.541 180 G N 0.357 108.894 108.800 -0.438 0.000 2.552 180 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 180 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 180 G C -0.026 174.796 174.900 -0.130 0.000 1.234 180 G CA -0.167 44.741 45.100 -0.321 0.000 0.944 180 G HN 0.599 nan 8.290 nan 0.000 0.568 181 L N 3.254 124.587 121.223 0.183 0.000 2.369 181 L HA 0.327 4.668 4.340 0.000 0.000 0.279 181 L C -1.066 175.841 176.870 0.062 0.000 1.108 181 L CA -1.378 53.573 54.840 0.185 0.000 0.852 181 L CB 0.802 42.987 42.059 0.211 0.000 1.169 181 L HN 0.497 nan 8.230 nan 0.000 0.452 182 P HA 0.090 nan 4.420 nan 0.000 0.274 182 P C -0.468 176.817 177.300 -0.026 0.000 1.237 182 P CA -0.510 62.585 63.100 -0.009 0.000 0.793 182 P CB 0.828 32.520 31.700 -0.013 0.000 0.977 183 E N 0.098 120.274 120.200 -0.040 0.000 2.413 183 E HA 0.255 4.605 4.350 0.000 0.000 0.263 183 E C 0.179 176.727 176.600 -0.086 0.000 1.015 183 E CA -0.251 56.113 56.400 -0.059 0.000 0.916 183 E CB 0.661 30.332 29.700 -0.049 0.000 0.947 183 E HN 0.504 nan 8.360 nan 0.000 0.440 184 A N 4.023 126.766 122.820 -0.128 0.000 2.498 184 A HA 0.038 4.358 4.320 0.000 0.000 0.239 184 A C 0.183 177.703 177.584 -0.106 0.000 1.068 184 A CA 0.207 52.144 52.037 -0.166 0.000 0.766 184 A CB 0.282 19.132 19.000 -0.249 0.000 1.003 184 A HN 0.539 nan 8.150 nan 0.000 0.497 185 K N 0.833 121.178 120.400 -0.092 0.000 2.138 185 K HA 0.241 4.561 4.320 0.000 0.000 0.251 185 K C -0.201 176.366 176.600 -0.055 0.000 1.015 185 K CA -0.151 56.100 56.287 -0.060 0.000 0.917 185 K CB 0.463 32.937 32.500 -0.044 0.000 1.021 185 K HN 0.597 nan 8.250 nan 0.000 0.485 186 K N 1.473 121.847 120.400 -0.044 0.000 2.218 186 K HA 0.021 4.341 4.320 0.000 0.000 0.276 186 K C 0.671 177.250 176.600 -0.034 0.000 1.022 186 K CA 0.165 56.429 56.287 -0.039 0.000 0.946 186 K CB 0.878 33.356 32.500 -0.036 0.000 1.000 186 K HN 0.475 nan 8.250 nan 0.000 0.468 187 E N 1.389 121.572 120.200 -0.029 0.000 2.097 187 E HA -0.281 4.069 4.350 0.000 0.000 0.196 187 E C 1.225 177.804 176.600 -0.034 0.000 1.000 187 E CA 1.746 58.132 56.400 -0.024 0.000 0.804 187 E CB 0.077 29.762 29.700 -0.026 0.000 0.740 187 E HN 0.740 nan 8.360 nan 0.000 0.454 188 D N 0.621 120.999 120.400 -0.037 0.000 2.221 188 D HA -0.226 4.414 4.640 0.000 0.000 0.204 188 D C 1.279 177.546 176.300 -0.055 0.000 0.982 188 D CA 1.057 55.031 54.000 -0.043 0.000 0.857 188 D CB -0.172 40.606 40.800 -0.037 0.000 0.934 188 D HN 0.263 nan 8.370 nan 0.000 0.475 189 E N -0.505 119.664 120.200 -0.053 0.000 2.347 189 E HA 0.059 4.409 4.350 0.000 0.000 0.196 189 E C 0.183 176.733 176.600 -0.085 0.000 1.008 189 E CA 0.182 56.545 56.400 -0.061 0.000 0.852 189 E CB 0.179 29.850 29.700 -0.049 0.000 0.783 189 E HN 0.379 nan 8.360 nan 0.000 0.505 190 L N 1.114 122.288 121.223 -0.082 0.000 2.280 190 L HA 0.232 4.572 4.340 0.000 0.000 0.287 190 L C -1.794 174.966 176.870 -0.184 0.000 1.023 190 L CA -1.786 52.984 54.840 -0.115 0.000 0.819 190 L CB 1.123 43.160 42.059 -0.035 0.000 1.212 190 L HN -0.174 nan 8.230 nan 0.000 0.420 191 P HA -0.126 nan 4.420 nan 0.000 0.215 191 P C -0.026 176.996 177.300 -0.463 0.000 1.157 191 P CA 1.357 64.106 63.100 -0.585 0.000 0.868 191 P CB 0.088 31.093 31.700 -1.159 0.000 0.788 192 F N -2.301 117.670 119.950 0.035 0.000 2.457 192 F HA 0.440 4.967 4.527 0.000 0.000 0.330 192 F C 1.076 176.943 175.800 0.112 0.000 1.069 192 F CA -0.982 57.048 58.000 0.049 0.000 1.009 192 F CB 0.573 39.568 39.000 -0.010 0.000 1.276 192 F HN -0.124 nan 8.300 nan 0.000 0.492 193 H N 0.810 120.012 119.070 0.219 0.000 2.800 193 H HA 0.599 5.155 4.556 0.000 0.000 0.322 193 H C -1.938 173.452 175.328 0.103 0.000 0.979 193 H CA -0.547 55.576 56.048 0.124 0.000 1.277 193 H CB 1.589 31.401 29.762 0.083 0.000 1.484 193 H HN 0.468 nan 8.280 nan 0.000 0.512 194 V N 5.918 125.686 119.914 -0.243 0.000 2.581 194 V HA 0.221 4.341 4.120 0.000 0.000 0.303 194 V C -0.143 175.685 176.094 -0.443 0.000 1.041 194 V CA -0.779 61.358 62.300 -0.272 0.000 0.907 194 V CB 1.944 33.789 31.823 0.037 0.000 0.994 194 V HN 0.521 nan 8.190 nan 0.000 0.442 195 V N 3.898 123.594 119.914 -0.364 0.000 2.370 195 V HA 0.739 4.859 4.120 0.000 0.000 0.279 195 V C 0.344 176.350 176.094 -0.147 0.000 1.029 195 V CA -0.394 61.739 62.300 -0.278 0.000 0.870 195 V CB 1.411 33.081 31.823 -0.254 0.000 0.984 195 V HN 0.977 nan 8.190 nan 0.000 0.451 196 A N 4.737 127.466 122.820 -0.151 0.000 2.304 196 A HA 0.726 5.046 4.320 0.000 0.000 0.314 196 A C -1.043 176.376 177.584 -0.275 0.000 1.187 196 A CA -0.488 51.497 52.037 -0.085 0.000 0.810 196 A CB 0.416 19.452 19.000 0.060 0.000 1.183 196 A HN 0.710 nan 8.150 nan 0.000 0.487 197 Y N 1.620 121.691 120.300 -0.382 0.000 2.402 197 Y HA 0.165 4.716 4.550 0.000 0.000 0.333 197 Y C 0.619 176.058 175.900 -0.768 0.000 1.076 197 Y CA 0.631 58.340 58.100 -0.651 0.000 1.299 197 Y CB 0.867 38.727 38.460 -1.000 0.000 1.197 197 Y HN 0.687 nan 8.280 nan 0.000 0.517 198 D N 4.087 124.236 120.400 -0.418 0.000 2.468 198 D HA 0.093 4.733 4.640 0.000 0.000 0.218 198 D C -0.459 175.797 176.300 -0.074 0.000 1.155 198 D CA -0.072 53.799 54.000 -0.215 0.000 0.924 198 D CB -0.174 40.579 40.800 -0.079 0.000 1.029 198 D HN 0.308 nan 8.370 nan 0.000 0.515 199 F N 1.117 121.096 119.950 0.049 0.000 2.693 199 F HA 0.341 4.868 4.527 0.000 0.000 0.303 199 F C 1.771 177.573 175.800 0.004 0.000 1.097 199 F CA -0.358 57.660 58.000 0.031 0.000 1.330 199 F CB 0.245 39.223 39.000 -0.036 0.000 1.067 199 F HN 0.532 nan 8.300 nan 0.000 0.565 200 G N 0.427 109.307 108.800 0.133 0.000 2.462 200 G HA2 0.140 4.100 3.960 0.000 0.000 0.124 200 G HA3 0.140 4.100 3.960 0.000 0.000 0.124 200 G C 0.030 174.930 174.900 -0.001 0.000 1.062 200 G CA -0.543 44.577 45.100 0.034 0.000 0.764 200 G HN 0.506 nan 8.290 nan 0.000 0.485 201 A N 0.441 123.268 122.820 0.012 0.000 2.520 201 A HA 0.563 4.883 4.320 0.000 0.000 0.245 201 A C 0.816 178.381 177.584 -0.032 0.000 1.072 201 A CA 0.461 52.504 52.037 0.011 0.000 0.761 201 A CB 0.304 19.303 19.000 -0.002 0.000 1.004 201 A HN 0.524 nan 8.150 nan 0.000 0.499 202 K N 2.073 122.467 120.400 -0.011 0.000 2.298 202 K HA 0.186 4.506 4.320 0.000 0.000 0.280 202 K C 0.887 177.427 176.600 -0.101 0.000 1.032 202 K CA -0.407 55.862 56.287 -0.029 0.000 0.958 202 K CB 1.056 33.568 32.500 0.021 0.000 0.978 202 K HN 0.692 nan 8.250 nan 0.000 0.472 203 R N 1.368 121.802 120.500 -0.110 0.000 2.127 203 R HA -0.201 4.139 4.340 0.000 0.000 0.238 203 R C 1.584 177.786 176.300 -0.163 0.000 1.134 203 R CA 1.406 57.376 56.100 -0.216 0.000 0.975 203 R CB -0.252 30.032 30.300 -0.027 0.000 0.865 203 R HN 0.549 nan 8.270 nan 0.000 0.447 204 N N 0.768 119.434 118.700 -0.058 0.000 2.381 204 N HA -0.059 4.681 4.740 0.000 0.000 0.182 204 N C 1.485 176.942 175.510 -0.088 0.000 1.025 204 N CA 0.812 53.843 53.050 -0.032 0.000 0.888 204 N CB 0.042 38.533 38.487 0.007 0.000 0.965 204 N HN 0.188 nan 8.380 nan 0.000 0.438 205 I N 0.119 120.630 120.570 -0.099 0.000 2.142 205 I HA -0.283 3.887 4.170 0.000 0.000 0.240 205 I C 1.884 177.817 176.117 -0.307 0.000 1.078 205 I CA 0.890 62.111 61.300 -0.132 0.000 1.343 205 I CB -0.479 37.454 38.000 -0.112 0.000 1.046 205 I HN 0.131 nan 8.210 nan 0.000 0.405 206 L N 0.363 121.352 121.223 -0.391 0.000 1.990 206 L HA -0.242 4.098 4.340 0.000 0.000 0.213 206 L C 2.819 179.581 176.870 -0.180 0.000 1.072 206 L CA 1.669 56.209 54.840 -0.501 0.000 0.755 206 L CB -0.967 40.300 42.059 -1.319 0.000 0.889 206 L HN 0.218 nan 8.230 nan 0.000 0.432 207 R N -0.199 120.275 120.500 -0.044 0.000 2.083 207 R HA -0.156 4.184 4.340 0.000 0.000 0.237 207 R C 2.344 178.641 176.300 -0.005 0.000 1.137 207 R CA 1.638 57.838 56.100 0.168 0.000 0.951 207 R CB -0.309 30.104 30.300 0.187 0.000 0.851 207 R HN 0.378 nan 8.270 nan 0.000 0.434 208 M N 0.219 119.706 119.600 -0.189 0.000 2.319 208 M HA -0.099 4.381 4.480 0.000 0.000 0.265 208 M C 2.063 178.103 176.300 -0.433 0.000 1.068 208 M CA 1.249 56.325 55.300 -0.375 0.000 1.118 208 M CB -0.027 32.171 32.600 -0.669 0.000 1.395 208 M HN 0.140 nan 8.290 nan 0.000 0.435 209 L N -0.967 120.038 121.223 -0.364 0.000 2.072 209 L HA -0.143 4.197 4.340 0.000 0.000 0.205 209 L C 2.383 179.246 176.870 -0.011 0.000 1.079 209 L CA 0.687 55.424 54.840 -0.172 0.000 0.752 209 L CB -0.675 41.345 42.059 -0.065 0.000 0.906 209 L HN 0.051 nan 8.230 nan 0.000 0.436 210 V N -0.131 119.805 119.914 0.037 0.000 2.332 210 V HA -0.329 3.791 4.120 0.000 0.000 0.248 210 V C 2.069 178.195 176.094 0.052 0.000 1.055 210 V CA 1.949 64.310 62.300 0.102 0.000 1.038 210 V CB -0.569 31.368 31.823 0.191 0.000 0.651 210 V HN 0.455 nan 8.190 nan 0.000 0.450 211 D N -0.119 120.288 120.400 0.011 0.000 2.271 211 D HA -0.159 4.481 4.640 0.000 0.000 0.207 211 D C 2.187 178.493 176.300 0.010 0.000 0.983 211 D CA 1.134 55.132 54.000 -0.004 0.000 0.878 211 D CB -0.216 40.559 40.800 -0.042 0.000 0.920 211 D HN 0.425 nan 8.370 nan 0.000 0.479 212 R N -0.940 119.576 120.500 0.026 0.000 2.359 212 R HA 0.271 4.611 4.340 0.000 0.000 0.231 212 R C 1.065 177.477 176.300 0.186 0.000 0.913 212 R CA 0.441 56.596 56.100 0.093 0.000 1.075 212 R CB 0.650 31.006 30.300 0.093 0.000 1.087 212 R HN 0.099 nan 8.270 nan 0.000 0.515 213 G N 0.195 109.061 108.800 0.110 0.000 2.134 213 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 213 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 213 G C -0.062 174.890 174.900 0.086 0.000 0.993 213 G CA -0.502 44.603 45.100 0.009 0.000 0.669 213 G HN 0.311 nan 8.290 nan 0.000 0.519 214 C N 0.868 120.286 119.300 0.196 0.000 2.319 214 C HA 0.765 5.225 4.460 0.000 0.000 0.335 214 C C 0.850 175.943 174.990 0.171 0.000 1.274 214 C CA -0.917 58.242 59.018 0.235 0.000 1.806 214 C CB 0.848 28.725 27.740 0.228 0.000 2.329 214 C HN 0.690 nan 8.230 nan 0.000 0.524 215 R N 3.279 123.891 120.500 0.186 0.000 2.368 215 R HA 0.784 5.124 4.340 0.000 0.000 0.302 215 R C -1.485 174.980 176.300 0.275 0.000 1.002 215 R CA -0.330 55.887 56.100 0.195 0.000 0.929 215 R CB 0.528 30.915 30.300 0.146 0.000 1.073 215 R HN 0.776 nan 8.270 nan 0.000 0.464 216 L N 2.169 123.549 121.223 0.262 0.000 2.341 216 L HA 0.529 4.869 4.340 0.000 0.000 0.267 216 L C -0.516 176.479 176.870 0.208 0.000 1.009 216 L CA -0.967 54.002 54.840 0.214 0.000 0.819 216 L CB 2.677 44.821 42.059 0.142 0.000 1.323 216 L HN 0.681 nan 8.230 nan 0.000 0.425 217 T N 2.641 117.271 114.554 0.127 0.000 2.864 217 T HA 0.527 4.878 4.350 0.000 0.000 0.299 217 T C -0.450 174.152 174.700 -0.162 0.000 1.011 217 T CA -0.394 61.739 62.100 0.055 0.000 0.975 217 T CB 0.933 69.944 68.868 0.239 0.000 0.962 217 T HN 0.118 nan 8.240 nan 0.000 0.448 218 I N 4.595 124.928 120.570 -0.394 0.000 2.365 218 I HA 0.459 4.629 4.170 0.000 0.000 0.291 218 I C 0.533 176.370 176.117 -0.468 0.000 1.004 218 I CA -1.307 59.663 61.300 -0.550 0.000 1.311 218 I CB 0.476 37.845 38.000 -1.051 0.000 1.401 218 I HN 0.410 nan 8.210 nan 0.000 0.491 219 V N 4.761 124.435 119.914 -0.401 0.000 2.864 219 V HA 0.725 4.845 4.120 0.000 0.000 0.314 219 V C -2.693 173.237 176.094 -0.273 0.000 1.073 219 V CA -2.564 59.525 62.300 -0.351 0.000 0.956 219 V CB 1.726 33.241 31.823 -0.515 0.000 1.023 219 V HN 0.450 nan 8.190 nan 0.000 0.435 220 P HA 0.151 nan 4.420 nan 0.000 0.267 220 P C 0.821 178.166 177.300 0.075 0.000 1.201 220 P CA 0.735 63.830 63.100 -0.007 0.000 0.775 220 P CB 0.726 32.439 31.700 0.022 0.000 0.854 221 A N 2.703 125.663 122.820 0.233 0.000 1.978 221 A HA -0.236 4.084 4.320 0.000 0.000 0.220 221 A C 1.555 179.572 177.584 0.723 0.000 1.170 221 A CA 1.786 54.182 52.037 0.598 0.000 0.636 221 A CB -0.994 18.409 19.000 0.672 0.000 0.810 221 A HN 0.611 nan 8.150 nan 0.000 0.448 222 Q N 0.046 120.023 119.800 0.295 0.000 2.247 222 Q HA 0.162 4.502 4.340 0.000 0.000 0.205 222 Q C -0.078 176.078 176.000 0.261 0.000 0.896 222 Q CA 0.027 55.936 55.803 0.176 0.000 0.950 222 Q CB 0.131 28.706 28.738 -0.271 0.000 1.054 222 Q HN 0.436 nan 8.270 nan 0.000 0.482 223 T N 1.180 115.934 114.554 0.334 0.000 2.940 223 T HA 0.123 4.473 4.350 0.000 0.000 0.309 223 T C 0.412 175.332 174.700 0.367 0.000 1.056 223 T CA -0.127 62.105 62.100 0.221 0.000 1.137 223 T CB 0.676 69.528 68.868 -0.027 0.000 0.976 223 T HN 0.395 nan 8.240 nan 0.000 0.547 224 S N 2.041 117.872 115.700 0.217 0.000 2.580 224 S HA 0.448 4.918 4.470 0.000 0.000 0.274 224 S C 1.628 176.349 174.600 0.201 0.000 1.329 224 S CA -0.449 57.852 58.200 0.168 0.000 1.036 224 S CB 1.039 64.292 63.200 0.089 0.000 0.919 224 S HN 0.775 nan 8.310 nan 0.000 0.515 225 A N 2.648 125.484 122.820 0.027 0.000 1.892 225 A HA -0.106 4.214 4.320 0.000 0.000 0.218 225 A C 2.006 179.678 177.584 0.146 0.000 1.188 225 A CA 2.056 54.030 52.037 -0.106 0.000 0.631 225 A CB -1.387 17.202 19.000 -0.685 0.000 0.822 225 A HN 0.927 nan 8.150 nan 0.000 0.447 226 E N 0.615 120.851 120.200 0.061 0.000 2.045 226 E HA -0.222 4.128 4.350 0.000 0.000 0.212 226 E C 1.673 178.342 176.600 0.115 0.000 1.039 226 E CA 1.760 58.208 56.400 0.079 0.000 0.860 226 E CB -0.447 29.280 29.700 0.046 0.000 0.776 226 E HN 0.589 nan 8.360 nan 0.000 0.467 227 D N -0.398 120.066 120.400 0.107 0.000 2.190 227 D HA -0.137 4.503 4.640 0.000 0.000 0.200 227 D C 1.946 178.321 176.300 0.124 0.000 0.992 227 D CA 0.786 54.845 54.000 0.098 0.000 0.854 227 D CB -0.184 40.664 40.800 0.080 0.000 0.936 227 D HN 0.046 nan 8.370 nan 0.000 0.462 228 V N 0.683 120.719 119.914 0.204 0.000 2.302 228 V HA -0.157 3.963 4.120 0.000 0.000 0.243 228 V C 2.601 178.826 176.094 0.217 0.000 1.036 228 V CA 0.863 63.303 62.300 0.233 0.000 1.020 228 V CB -0.348 31.745 31.823 0.450 0.000 0.657 228 V HN 0.149 nan 8.190 nan 0.000 0.453 229 L N -0.083 121.309 121.223 0.282 0.000 2.129 229 L HA -0.245 4.095 4.340 0.000 0.000 0.212 229 L C 2.432 179.391 176.870 0.148 0.000 1.087 229 L CA 1.688 56.658 54.840 0.216 0.000 0.757 229 L CB -0.789 41.395 42.059 0.209 0.000 0.896 229 L HN 0.331 nan 8.230 nan 0.000 0.434 230 K N -0.057 120.419 120.400 0.126 0.000 2.280 230 K HA -0.134 4.186 4.320 0.000 0.000 0.202 230 K C 1.906 178.563 176.600 0.095 0.000 1.047 230 K CA 1.273 57.618 56.287 0.096 0.000 0.942 230 K CB -0.243 32.304 32.500 0.077 0.000 0.739 230 K HN 0.373 nan 8.250 nan 0.000 0.457 231 M N 0.150 119.817 119.600 0.113 0.000 2.562 231 M HA 0.012 4.492 4.480 0.000 0.000 0.257 231 M C -0.414 175.981 176.300 0.159 0.000 1.099 231 M CA 0.534 55.911 55.300 0.128 0.000 1.099 231 M CB -0.358 32.345 32.600 0.172 0.000 1.427 231 M HN 0.118 nan 8.290 nan 0.000 0.489 232 N N -0.308 118.481 118.700 0.150 0.000 2.756 232 N HA -0.089 4.651 4.740 0.000 0.000 0.248 232 N C -2.684 172.951 175.510 0.209 0.000 1.062 232 N CA -0.191 52.957 53.050 0.164 0.000 0.696 232 N CB -1.251 37.316 38.487 0.134 0.000 0.946 232 N HN 0.255 nan 8.380 nan 0.000 0.548 233 P HA 0.087 nan 4.420 nan 0.000 0.271 233 P C 0.129 177.446 177.300 0.028 0.000 1.216 233 P CA 0.027 63.157 63.100 0.051 0.000 0.771 233 P CB 0.687 32.313 31.700 -0.124 0.000 0.864 234 D N 0.916 121.341 120.400 0.040 0.000 2.277 234 D HA 0.063 4.703 4.640 0.000 0.000 0.208 234 D C 1.045 177.201 176.300 -0.240 0.000 0.962 234 D CA 1.170 55.197 54.000 0.046 0.000 0.865 234 D CB 0.301 41.183 40.800 0.138 0.000 0.939 234 D HN 0.579 nan 8.370 nan 0.000 0.510 235 G N -0.231 108.425 108.800 -0.240 0.000 2.632 235 G HA2 0.525 4.485 3.960 0.000 0.000 0.292 235 G HA3 0.525 4.485 3.960 0.000 0.000 0.292 235 G C -1.488 173.379 174.900 -0.055 0.000 1.465 235 G CA -0.692 44.276 45.100 -0.221 0.000 0.824 235 G HN -0.018 nan 8.290 nan 0.000 0.509 236 I N 0.931 121.537 120.570 0.061 0.000 2.389 236 I HA 0.417 4.587 4.170 0.000 0.000 0.288 236 I C -1.235 174.950 176.117 0.112 0.000 0.999 236 I CA -0.655 60.619 61.300 -0.042 0.000 1.129 236 I CB 1.979 39.745 38.000 -0.390 0.000 1.288 236 I HN 0.422 nan 8.210 nan 0.000 0.444 237 F N 7.701 127.618 119.950 -0.054 0.000 2.444 237 F HA 0.576 5.103 4.527 0.000 0.000 0.342 237 F C -1.047 174.633 175.800 -0.200 0.000 1.121 237 F CA -0.710 57.180 58.000 -0.182 0.000 0.997 237 F CB 1.157 40.081 39.000 -0.128 0.000 1.130 237 F HN 0.219 nan 8.300 nan 0.000 0.454 238 L N 6.638 127.047 121.223 -1.357 0.000 2.272 238 L HA 0.356 4.696 4.340 0.000 0.000 0.284 238 L C 0.546 176.607 176.870 -1.349 0.000 1.045 238 L CA -0.651 53.602 54.840 -0.978 0.000 0.842 238 L CB 0.628 42.402 42.059 -0.475 0.000 1.224 238 L HN 0.750 nan 8.230 nan 0.000 0.430 239 S N 3.080 118.239 115.700 -0.901 0.000 2.598 239 S HA 0.156 4.626 4.470 0.000 0.000 0.256 239 S C 0.293 174.841 174.600 -0.088 0.000 1.350 239 S CA -0.606 57.405 58.200 -0.314 0.000 0.984 239 S CB 0.546 63.739 63.200 -0.011 0.000 0.930 239 S HN 0.743 nan 8.310 nan 0.000 0.577 240 N N 0.465 119.175 118.700 0.016 0.000 2.413 240 N HA 0.625 5.366 4.740 0.000 0.000 0.266 240 N C 0.071 175.626 175.510 0.075 0.000 1.238 240 N CA -0.173 52.887 53.050 0.018 0.000 0.972 240 N CB 0.769 39.319 38.487 0.105 0.000 1.210 240 N HN 1.022 nan 8.380 nan 0.000 0.547 241 G N -1.163 107.663 108.800 0.044 0.000 2.368 241 G HA2 0.371 4.332 3.960 0.000 0.000 0.293 241 G HA3 0.371 4.332 3.960 0.000 0.000 0.293 241 G C -3.349 171.557 174.900 0.009 0.000 1.467 241 G CA -0.831 44.295 45.100 0.044 0.000 0.804 241 G HN 0.508 nan 8.290 nan 0.000 0.535 242 P HA 0.577 nan 4.420 nan 0.000 0.278 242 P C 0.938 178.260 177.300 0.037 0.000 1.266 242 P CA 1.077 64.203 63.100 0.043 0.000 0.807 242 P CB 1.169 32.914 31.700 0.074 0.000 1.094 243 G N 0.434 109.292 108.800 0.098 0.000 2.645 243 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 243 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 243 G C -0.668 174.161 174.900 -0.119 0.000 1.322 243 G CA -0.176 44.977 45.100 0.088 0.000 0.898 243 G HN 0.674 nan 8.290 nan 0.000 0.573 244 D N 1.252 121.445 120.400 -0.345 0.000 2.348 244 D HA 0.383 5.023 4.640 0.000 0.000 0.253 244 D C -0.406 175.533 176.300 -0.601 0.000 1.161 244 D CA -1.410 52.053 54.000 -0.896 0.000 0.876 244 D CB 1.416 41.857 40.800 -0.599 0.000 1.160 244 D HN 0.054 nan 8.370 nan 0.000 0.459 245 P HA -0.042 nan 4.420 nan 0.000 0.220 245 P C 1.005 178.035 177.300 -0.450 0.000 1.152 245 P CA 0.636 63.434 63.100 -0.503 0.000 0.812 245 P CB 0.183 31.612 31.700 -0.453 0.000 0.792 246 A N 1.572 124.141 122.820 -0.419 0.000 1.917 246 A HA -0.125 4.195 4.320 0.000 0.000 0.219 246 A C -0.177 177.248 177.584 -0.264 0.000 1.182 246 A CA 2.019 53.870 52.037 -0.310 0.000 0.633 246 A CB -2.366 16.483 19.000 -0.251 0.000 0.819 246 A HN 0.254 nan 8.150 nan 0.000 0.448 247 P HA 0.057 nan 4.420 nan 0.000 0.242 247 P C -0.092 177.091 177.300 -0.194 0.000 1.197 247 P CA 0.335 63.332 63.100 -0.172 0.000 0.765 247 P CB -0.622 31.005 31.700 -0.122 0.000 0.936 248 C N 1.735 120.819 119.300 -0.360 0.000 2.554 248 C HA 0.066 4.526 4.460 0.000 0.000 0.434 248 C C 1.936 176.467 174.990 -0.766 0.000 1.316 248 C CA -0.520 58.090 59.018 -0.681 0.000 1.671 248 C CB -2.064 25.157 27.740 -0.865 0.000 2.172 248 C HN 0.358 nan 8.230 nan 0.000 0.601 249 D N 1.687 121.860 120.400 -0.377 0.000 2.170 249 D HA -0.329 4.311 4.640 0.000 0.000 0.193 249 D C 1.445 177.600 176.300 -0.241 0.000 1.004 249 D CA 2.249 56.105 54.000 -0.240 0.000 0.860 249 D CB -0.813 39.936 40.800 -0.085 0.000 0.931 249 D HN 0.677 nan 8.370 nan 0.000 0.448 250 Y N -0.015 120.233 120.300 -0.087 0.000 2.114 250 Y HA -0.009 4.541 4.550 0.000 0.000 0.282 250 Y C 2.795 178.644 175.900 -0.085 0.000 1.165 250 Y CA 1.195 59.259 58.100 -0.059 0.000 1.148 250 Y CB -1.151 37.306 38.460 -0.003 0.000 0.972 250 Y HN 0.117 nan 8.280 nan 0.000 0.504 251 A N 1.069 123.548 122.820 -0.567 0.000 1.897 251 A HA -0.058 4.262 4.320 0.000 0.000 0.215 251 A C 2.185 179.561 177.584 -0.346 0.000 1.181 251 A CA 1.714 53.516 52.037 -0.391 0.000 0.620 251 A CB -1.112 17.530 19.000 -0.597 0.000 0.821 251 A HN 0.524 nan 8.150 nan 0.000 0.443 252 I N -0.294 120.041 120.570 -0.392 0.000 2.208 252 I HA -0.235 3.935 4.170 0.000 0.000 0.245 252 I C 2.614 178.599 176.117 -0.220 0.000 1.097 252 I CA 1.833 62.959 61.300 -0.290 0.000 1.363 252 I CB -0.572 37.263 38.000 -0.276 0.000 1.051 252 I HN 0.224 nan 8.210 nan 0.000 0.413 253 T N 0.460 114.896 114.554 -0.197 0.000 2.674 253 T HA -0.197 4.153 4.350 0.000 0.000 0.265 253 T C 2.086 176.659 174.700 -0.211 0.000 1.039 253 T CA 1.616 63.622 62.100 -0.158 0.000 1.150 253 T CB -0.426 68.381 68.868 -0.101 0.000 0.864 253 T HN 0.478 nan 8.240 nan 0.000 0.427 254 A N 1.197 123.873 122.820 -0.240 0.000 1.883 254 A HA -0.076 4.244 4.320 0.000 0.000 0.217 254 A C 2.284 179.479 177.584 -0.648 0.000 1.186 254 A CA 1.494 53.264 52.037 -0.445 0.000 0.624 254 A CB -0.936 17.878 19.000 -0.309 0.000 0.822 254 A HN 0.539 nan 8.150 nan 0.000 0.444 255 I N -0.637 119.758 120.570 -0.292 0.000 2.194 255 I HA -0.385 3.785 4.170 0.000 0.000 0.246 255 I C 2.838 178.905 176.117 -0.084 0.000 1.093 255 I CA 1.939 63.212 61.300 -0.045 0.000 1.355 255 I CB -0.478 37.480 38.000 -0.070 0.000 1.046 255 I HN 0.469 nan 8.210 nan 0.000 0.413 256 Q N 0.365 120.072 119.800 -0.154 0.000 2.124 256 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 256 Q C 2.215 178.140 176.000 -0.124 0.000 0.977 256 Q CA 1.563 57.298 55.803 -0.113 0.000 0.850 256 Q CB -0.018 28.650 28.738 -0.116 0.000 0.901 256 Q HN 0.282 nan 8.270 nan 0.000 0.429 257 K N -0.143 120.108 120.400 -0.249 0.000 2.057 257 K HA -0.131 4.189 4.320 0.000 0.000 0.207 257 K C 1.531 178.037 176.600 -0.156 0.000 1.049 257 K CA 1.262 57.395 56.287 -0.257 0.000 0.931 257 K CB -0.074 32.191 32.500 -0.392 0.000 0.714 257 K HN 0.101 nan 8.250 nan 0.000 0.440 258 F N 0.377 120.324 119.950 -0.006 0.000 2.234 258 F HA -0.023 4.504 4.527 0.000 0.000 0.299 258 F C 1.683 177.483 175.800 0.001 0.000 1.087 258 F CA 0.733 58.734 58.000 0.002 0.000 1.340 258 F CB -0.550 38.445 39.000 -0.009 0.000 1.031 258 F HN -0.067 nan 8.300 nan 0.000 0.500 259 L N -0.408 120.915 121.223 0.167 0.000 2.275 259 L HA -0.150 4.190 4.340 0.000 0.000 0.215 259 L C 1.903 178.820 176.870 0.079 0.000 1.119 259 L CA 1.021 55.924 54.840 0.104 0.000 0.790 259 L CB -0.568 41.526 42.059 0.059 0.000 0.919 259 L HN 0.125 nan 8.230 nan 0.000 0.443 260 E N -0.645 119.593 120.200 0.062 0.000 2.418 260 E HA -0.087 4.263 4.350 0.000 0.000 0.197 260 E C 1.121 177.765 176.600 0.074 0.000 1.026 260 E CA 0.660 57.090 56.400 0.051 0.000 0.862 260 E CB 0.157 29.873 29.700 0.028 0.000 0.799 260 E HN 0.454 nan 8.360 nan 0.000 0.518 261 T N -1.989 112.628 114.554 0.104 0.000 2.884 261 T HA 0.133 4.483 4.350 0.000 0.000 0.277 261 T C 0.438 175.210 174.700 0.121 0.000 0.976 261 T CA -0.805 61.368 62.100 0.122 0.000 0.956 261 T CB 1.250 70.209 68.868 0.152 0.000 1.113 261 T HN -0.282 nan 8.240 nan 0.000 0.554 262 D N 0.051 120.544 120.400 0.154 0.000 2.363 262 D HA 0.311 4.952 4.640 0.000 0.000 0.214 262 D C 0.373 176.730 176.300 0.095 0.000 1.093 262 D CA -0.065 54.043 54.000 0.180 0.000 0.837 262 D CB -0.161 40.788 40.800 0.250 0.000 0.948 262 D HN 0.538 nan 8.370 nan 0.000 0.507 263 I N 2.459 122.980 120.570 -0.082 0.000 2.648 263 I HA 0.051 4.221 4.170 0.000 0.000 0.284 263 I C -2.001 173.957 176.117 -0.264 0.000 1.153 263 I CA -1.499 59.518 61.300 -0.471 0.000 1.426 263 I CB 0.509 38.314 38.000 -0.325 0.000 1.381 263 I HN -0.304 nan 8.210 nan 0.000 0.571 264 P HA 0.154 nan 4.420 nan 0.000 0.271 264 P C -0.895 176.475 177.300 0.116 0.000 1.216 264 P CA -0.046 63.026 63.100 -0.047 0.000 0.771 264 P CB 0.813 32.453 31.700 -0.100 0.000 0.864 265 V N 4.714 124.740 119.914 0.187 0.000 2.588 265 V HA 0.569 4.689 4.120 0.000 0.000 0.304 265 V C -0.799 175.312 176.094 0.027 0.000 1.042 265 V CA -0.409 61.948 62.300 0.096 0.000 0.877 265 V CB 1.572 33.395 31.823 0.000 0.000 0.996 265 V HN 0.406 nan 8.190 nan 0.000 0.425 266 F N 3.304 122.980 119.950 -0.457 0.000 2.607 266 F HA 0.834 5.361 4.527 0.000 0.000 0.322 266 F C 0.046 175.412 175.800 -0.723 0.000 1.176 266 F CA -0.699 56.791 58.000 -0.850 0.000 0.977 266 F CB 1.768 39.892 39.000 -1.460 0.000 1.242 266 F HN 0.611 nan 8.300 nan 0.000 0.465 267 G N 5.766 113.976 108.800 -0.984 0.000 2.473 267 G HA2 0.693 4.653 3.960 0.000 0.000 0.321 267 G HA3 0.693 4.653 3.960 0.000 0.000 0.321 267 G C -1.640 172.657 174.900 -1.006 0.000 1.200 267 G CA -0.832 43.664 45.100 -1.006 0.000 0.963 267 G HN 0.647 nan 8.290 nan 0.000 0.483 268 I N 1.041 121.145 120.570 -0.778 0.000 2.465 268 I HA 0.327 4.497 4.170 0.000 0.000 0.291 268 I C 1.046 176.894 176.117 -0.448 0.000 1.014 268 I CA -0.307 60.655 61.300 -0.563 0.000 1.093 268 I CB 1.863 39.631 38.000 -0.386 0.000 1.267 268 I HN 0.799 nan 8.210 nan 0.000 0.431 269 S N 3.724 119.125 115.700 -0.498 0.000 4.155 269 S HA -0.324 4.147 4.470 0.000 0.000 0.542 269 S C 1.202 175.668 174.600 -0.223 0.000 1.863 269 S CA 2.143 60.097 58.200 -0.410 0.000 4.239 269 S CB -0.995 61.954 63.200 -0.418 0.000 0.331 269 S HN 0.707 nan 8.310 nan 0.000 0.461 270 L N 2.523 123.639 121.223 -0.178 0.000 2.013 270 L HA 0.057 4.397 4.340 0.000 0.000 0.212 270 L C 2.515 179.239 176.870 -0.243 0.000 1.073 270 L CA 3.094 57.822 54.840 -0.186 0.000 0.753 270 L CB -1.327 40.640 42.059 -0.153 0.000 0.890 270 L HN 0.708 nan 8.230 nan 0.000 0.432 271 G N -2.458 106.209 108.800 -0.222 0.000 2.498 271 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 271 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 271 G C 1.431 176.153 174.900 -0.297 0.000 1.119 271 G CA 0.979 45.925 45.100 -0.258 0.000 0.766 271 G HN 0.716 nan 8.290 nan 0.000 0.552 272 H N -0.067 118.775 119.070 -0.379 0.000 2.403 272 H HA 0.104 4.661 4.556 0.000 0.000 0.298 272 H C 2.473 177.636 175.328 -0.275 0.000 1.059 272 H CA 1.596 57.439 56.048 -0.342 0.000 1.363 272 H CB 0.008 29.554 29.762 -0.361 0.000 1.410 272 H HN 0.391 nan 8.280 nan 0.000 0.528 273 Q N 0.207 119.777 119.800 -0.383 0.000 2.123 273 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 273 Q C 2.366 178.142 176.000 -0.372 0.000 0.966 273 Q CA 1.274 56.831 55.803 -0.410 0.000 0.845 273 Q CB 0.145 28.720 28.738 -0.272 0.000 0.907 273 Q HN 0.469 nan 8.270 nan 0.000 0.439 274 L N 0.196 121.201 121.223 -0.364 0.000 2.093 274 L HA -0.177 4.164 4.340 0.000 0.000 0.208 274 L C 2.255 178.949 176.870 -0.293 0.000 1.085 274 L CA 0.454 55.076 54.840 -0.363 0.000 0.755 274 L CB -0.353 41.445 42.059 -0.434 0.000 0.904 274 L HN 0.287 nan 8.230 nan 0.000 0.435 275 L N 0.268 121.321 121.223 -0.285 0.000 2.027 275 L HA -0.107 4.233 4.340 0.000 0.000 0.206 275 L C 2.640 179.381 176.870 -0.215 0.000 1.074 275 L CA 2.074 56.780 54.840 -0.223 0.000 0.745 275 L CB -0.935 40.996 42.059 -0.213 0.000 0.898 275 L HN 0.122 nan 8.230 nan 0.000 0.433 276 A N -0.339 122.304 122.820 -0.295 0.000 1.908 276 A HA -0.201 4.119 4.320 0.000 0.000 0.218 276 A C 2.291 179.757 177.584 -0.197 0.000 1.181 276 A CA 2.219 54.099 52.037 -0.261 0.000 0.627 276 A CB -0.972 17.800 19.000 -0.379 0.000 0.818 276 A HN 0.530 nan 8.150 nan 0.000 0.445 277 L N -0.858 120.233 121.223 -0.220 0.000 2.027 277 L HA -0.156 4.184 4.340 0.000 0.000 0.206 277 L C 3.012 179.786 176.870 -0.160 0.000 1.074 277 L CA 1.069 55.796 54.840 -0.189 0.000 0.745 277 L CB -0.523 41.402 42.059 -0.224 0.000 0.898 277 L HN 0.403 nan 8.230 nan 0.000 0.433 278 A N -0.946 121.772 122.820 -0.170 0.000 2.131 278 A HA -0.147 4.173 4.320 0.000 0.000 0.220 278 A C 2.184 179.709 177.584 -0.099 0.000 1.158 278 A CA 1.879 53.833 52.037 -0.138 0.000 0.665 278 A CB -0.396 18.522 19.000 -0.137 0.000 0.795 278 A HN 0.433 nan 8.150 nan 0.000 0.460 279 S N -2.084 113.560 115.700 -0.094 0.000 2.540 279 S HA 0.419 4.889 4.470 0.000 0.000 0.218 279 S C 1.240 175.805 174.600 -0.059 0.000 0.977 279 S CA 0.552 58.715 58.200 -0.061 0.000 0.918 279 S CB 0.486 63.658 63.200 -0.045 0.000 0.806 279 S HN 1.586 nan 8.310 nan 0.000 0.496 280 G N 1.327 110.081 108.800 -0.077 0.000 2.159 280 G HA2 -0.139 3.821 3.960 0.000 0.000 0.227 280 G HA3 -0.139 3.821 3.960 0.000 0.000 0.227 280 G C 0.233 175.091 174.900 -0.069 0.000 0.986 280 G CA -0.125 44.934 45.100 -0.067 0.000 0.651 280 G HN 0.807 nan 8.290 nan 0.000 0.523 281 A N -0.300 122.468 122.820 -0.086 0.000 2.249 281 A HA 0.760 5.080 4.320 0.000 0.000 0.281 281 A C 0.443 177.972 177.584 -0.093 0.000 1.127 281 A CA 0.031 52.017 52.037 -0.086 0.000 0.833 281 A CB 0.594 19.529 19.000 -0.108 0.000 1.140 281 A HN 0.232 nan 8.150 nan 0.000 0.502 282 K N 0.692 121.044 120.400 -0.080 0.000 2.324 282 K HA 0.503 4.823 4.320 0.000 0.000 0.253 282 K C -0.771 175.785 176.600 -0.072 0.000 0.932 282 K CA -0.303 55.939 56.287 -0.074 0.000 0.799 282 K CB 1.868 34.338 32.500 -0.050 0.000 1.154 282 K HN 0.880 nan 8.250 nan 0.000 0.425 283 T N -1.623 112.886 114.554 -0.074 0.000 2.888 283 T HA 0.679 5.029 4.350 0.000 0.000 0.284 283 T C 0.244 174.959 174.700 0.024 0.000 1.017 283 T CA -0.729 61.345 62.100 -0.044 0.000 1.022 283 T CB 1.266 70.082 68.868 -0.086 0.000 1.013 283 T HN 0.299 nan 8.240 nan 0.000 0.465 284 V N -0.548 119.415 119.914 0.081 0.000 3.074 284 V HA 0.723 4.843 4.120 0.000 0.000 0.314 284 V C -0.406 175.813 176.094 0.208 0.000 1.117 284 V CA -1.388 60.981 62.300 0.114 0.000 1.014 284 V CB 1.790 33.632 31.823 0.031 0.000 1.057 284 V HN 1.103 nan 8.190 nan 0.000 0.438 285 K N 1.957 122.408 120.400 0.086 0.000 2.213 285 K HA 0.596 4.916 4.320 0.000 0.000 0.270 285 K C -0.406 176.036 176.600 -0.264 0.000 1.002 285 K CA -0.626 55.485 56.287 -0.294 0.000 0.868 285 K CB 1.350 33.615 32.500 -0.392 0.000 1.093 285 K HN 0.804 nan 8.250 nan 0.000 0.454 286 M N 3.070 122.462 119.600 -0.347 0.000 2.207 286 M HA 0.031 4.511 4.480 0.000 0.000 0.311 286 M C 1.591 177.746 176.300 -0.243 0.000 1.127 286 M CA 0.313 55.436 55.300 -0.296 0.000 1.181 286 M CB 0.587 32.939 32.600 -0.415 0.000 1.409 286 M HN 0.632 nan 8.290 nan 0.000 0.461 287 K N 1.188 121.468 120.400 -0.201 0.000 2.020 287 K HA -0.188 4.133 4.320 0.000 0.000 0.212 287 K C 1.143 177.767 176.600 0.040 0.000 1.050 287 K CA 2.266 58.517 56.287 -0.061 0.000 0.929 287 K CB 0.049 32.551 32.500 0.004 0.000 0.714 287 K HN 0.733 nan 8.250 nan 0.000 0.443 288 F N -3.033 116.896 119.950 -0.036 0.000 2.876 288 F HA 0.420 4.947 4.527 0.000 0.000 0.344 288 F C 0.499 176.255 175.800 -0.073 0.000 1.029 288 F CA 0.048 58.036 58.000 -0.021 0.000 1.154 288 F CB 0.395 39.442 39.000 0.078 0.000 1.040 288 F HN 0.184 nan 8.300 nan 0.000 0.576 289 G N 0.994 109.483 108.800 -0.519 0.000 2.627 289 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 289 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 289 G C -1.366 173.183 174.900 -0.583 0.000 1.331 289 G CA -0.463 44.276 45.100 -0.601 0.000 0.891 289 G HN 0.759 nan 8.290 nan 0.000 0.539 290 H N 0.035 118.521 119.070 -0.973 0.000 2.727 290 H HA 0.593 5.149 4.556 0.000 0.000 0.330 290 H C -0.974 173.883 175.328 -0.784 0.000 0.986 290 H CA -0.635 55.031 56.048 -0.638 0.000 1.251 290 H CB 1.430 30.862 29.762 -0.550 0.000 1.493 290 H HN 0.620 nan 8.280 nan 0.000 0.515 291 H N 2.093 121.209 119.070 0.077 0.000 3.172 291 H HA 0.564 5.120 4.556 0.000 0.000 0.322 291 H C -0.016 175.394 175.328 0.137 0.000 1.003 291 H CA -0.560 55.543 56.048 0.092 0.000 1.466 291 H CB 1.798 31.596 29.762 0.059 0.000 1.673 291 H HN 0.956 nan 8.280 nan 0.000 0.512 292 G N 0.148 109.094 108.800 0.244 0.000 2.313 292 G HA2 0.398 4.358 3.960 0.000 0.000 0.296 292 G HA3 0.398 4.358 3.960 0.000 0.000 0.296 292 G C -0.259 174.750 174.900 0.182 0.000 1.356 292 G CA -0.267 44.970 45.100 0.228 0.000 0.833 292 G HN 0.669 nan 8.290 nan 0.000 0.552 293 G N -0.711 108.185 108.800 0.159 0.000 3.993 293 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 293 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 293 G C 0.433 175.400 174.900 0.111 0.000 1.043 293 G CA 0.644 45.819 45.100 0.125 0.000 0.839 293 G HN 1.000 nan 8.290 nan 0.000 0.516 294 N N -1.130 117.648 118.700 0.129 0.000 2.194 294 N HA 0.073 4.813 4.740 0.000 0.000 0.231 294 N C -0.268 175.228 175.510 -0.023 0.000 1.247 294 N CA -0.659 52.446 53.050 0.092 0.000 0.884 294 N CB -0.557 38.020 38.487 0.150 0.000 1.146 294 N HN 0.321 nan 8.380 nan 0.000 0.516 295 H N 2.829 121.786 119.070 -0.188 0.000 3.017 295 H HA 0.200 4.756 4.556 0.000 0.000 0.276 295 H C -2.160 172.860 175.328 -0.513 0.000 1.062 295 H CA -1.219 54.484 56.048 -0.575 0.000 1.486 295 H CB 0.838 30.387 29.762 -0.355 0.000 1.507 295 H HN 0.122 nan 8.280 nan 0.000 0.508 296 P HA 0.020 nan 4.420 nan 0.000 0.276 296 P C -1.024 176.255 177.300 -0.035 0.000 1.235 296 P CA -0.099 62.844 63.100 -0.260 0.000 0.772 296 P CB 1.324 32.854 31.700 -0.283 0.000 0.871 297 V N 4.498 124.448 119.914 0.060 0.000 2.525 297 V HA 0.305 4.425 4.120 0.000 0.000 0.299 297 V C 0.266 176.461 176.094 0.169 0.000 1.034 297 V CA -0.721 61.663 62.300 0.141 0.000 0.863 297 V CB 1.898 33.843 31.823 0.202 0.000 0.999 297 V HN 0.454 nan 8.190 nan 0.000 0.423 298 K N 3.225 123.722 120.400 0.162 0.000 2.227 298 K HA 0.304 4.624 4.320 0.000 0.000 0.280 298 K C -0.409 176.288 176.600 0.161 0.000 1.041 298 K CA -0.523 55.846 56.287 0.136 0.000 0.905 298 K CB 0.935 33.485 32.500 0.083 0.000 1.068 298 K HN 0.724 nan 8.250 nan 0.000 0.470 299 D N 4.972 125.438 120.400 0.111 0.000 2.374 299 D HA -0.029 4.611 4.640 0.000 0.000 0.240 299 D C 1.221 177.441 176.300 -0.134 0.000 1.229 299 D CA -0.437 53.487 54.000 -0.128 0.000 0.895 299 D CB 1.052 41.805 40.800 -0.078 0.000 1.046 299 D HN 0.388 nan 8.370 nan 0.000 0.498 300 V N 2.108 121.930 119.914 -0.153 0.000 2.490 300 V HA -0.193 3.927 4.120 0.000 0.000 0.250 300 V C 1.781 177.823 176.094 -0.087 0.000 1.061 300 V CA 1.441 63.693 62.300 -0.080 0.000 1.064 300 V CB -0.684 31.110 31.823 -0.047 0.000 0.670 300 V HN 0.344 nan 8.190 nan 0.000 0.461 301 E N 1.034 121.155 120.200 -0.132 0.000 2.047 301 E HA -0.104 4.246 4.350 0.000 0.000 0.191 301 E C 2.253 178.806 176.600 -0.077 0.000 0.987 301 E CA 1.706 58.046 56.400 -0.100 0.000 0.799 301 E CB -0.172 29.456 29.700 -0.120 0.000 0.752 301 E HN 0.694 nan 8.360 nan 0.000 0.449 302 K N -0.016 120.334 120.400 -0.084 0.000 2.361 302 K HA 0.056 4.376 4.320 0.000 0.000 0.196 302 K C 0.359 176.938 176.600 -0.034 0.000 1.039 302 K CA 0.470 56.724 56.287 -0.055 0.000 1.001 302 K CB 0.111 32.580 32.500 -0.052 0.000 0.795 302 K HN 0.001 nan 8.250 nan 0.000 0.495 303 N N 0.933 119.614 118.700 -0.032 0.000 2.746 303 N HA -0.149 4.591 4.740 0.000 0.000 0.250 303 N C -0.943 174.569 175.510 0.002 0.000 1.055 303 N CA 0.735 53.778 53.050 -0.011 0.000 0.699 303 N CB -1.341 37.141 38.487 -0.008 0.000 0.919 303 N HN 0.214 nan 8.380 nan 0.000 0.548 304 V N -2.685 117.234 119.914 0.009 0.000 3.001 304 V HA 0.916 5.037 4.120 0.000 0.000 0.314 304 V C 0.022 176.141 176.094 0.042 0.000 1.099 304 V CA -0.746 61.567 62.300 0.022 0.000 0.989 304 V CB 2.491 34.324 31.823 0.017 0.000 1.040 304 V HN -0.022 nan 8.190 nan 0.000 0.434 305 V N 4.359 124.299 119.914 0.042 0.000 2.581 305 V HA 0.659 4.779 4.120 0.000 0.000 0.303 305 V C 0.041 176.166 176.094 0.051 0.000 1.041 305 V CA -0.471 61.860 62.300 0.052 0.000 0.907 305 V CB 1.595 33.441 31.823 0.038 0.000 0.994 305 V HN 1.019 nan 8.190 nan 0.000 0.442 306 M N 4.660 124.299 119.600 0.065 0.000 2.464 306 M HA 0.642 5.122 4.480 0.000 0.000 0.308 306 M C -1.333 174.998 176.300 0.052 0.000 1.127 306 M CA -0.750 54.584 55.300 0.055 0.000 0.913 306 M CB 2.294 34.923 32.600 0.048 0.000 1.689 306 M HN 0.205 nan 8.290 nan 0.000 0.445 307 I N 2.932 123.527 120.570 0.043 0.000 2.371 307 I HA 0.413 4.584 4.170 0.000 0.000 0.290 307 I C 0.545 176.704 176.117 0.070 0.000 1.028 307 I CA 0.162 61.483 61.300 0.034 0.000 1.345 307 I CB 0.769 38.785 38.000 0.028 0.000 1.407 307 I HN 0.904 nan 8.210 nan 0.000 0.501 308 T N 2.360 116.964 114.554 0.084 0.000 2.888 308 T HA 0.845 5.195 4.350 0.000 0.000 0.288 308 T C -0.422 174.355 174.700 0.129 0.000 1.063 308 T CA -0.956 61.221 62.100 0.129 0.000 1.010 308 T CB 2.109 71.083 68.868 0.178 0.000 1.214 308 T HN 0.629 nan 8.240 nan 0.000 0.533 309 A N 1.474 124.388 122.820 0.156 0.000 2.274 309 A HA 0.688 5.008 4.320 0.000 0.000 0.309 309 A C -0.247 177.435 177.584 0.163 0.000 1.226 309 A CA -0.666 51.457 52.037 0.143 0.000 0.853 309 A CB 0.491 19.576 19.000 0.142 0.000 1.146 309 A HN 0.661 nan 8.150 nan 0.000 0.518 310 Q N 1.290 121.166 119.800 0.126 0.000 2.394 310 Q HA 0.430 4.770 4.340 0.000 0.000 0.273 310 Q C -1.340 174.712 176.000 0.085 0.000 1.089 310 Q CA -0.636 55.254 55.803 0.145 0.000 0.812 310 Q CB 2.311 31.084 28.738 0.057 0.000 1.353 310 Q HN 0.743 nan 8.270 nan 0.000 0.438 311 N N 1.625 120.394 118.700 0.114 0.000 2.751 311 N HA 0.131 4.871 4.740 0.000 0.000 0.234 311 N C -2.085 173.445 175.510 0.034 0.000 1.403 311 N CA -0.227 52.820 53.050 -0.006 0.000 0.747 311 N CB 0.239 38.626 38.487 -0.165 0.000 1.326 311 N HN 0.741 nan 8.380 nan 0.000 0.532 312 H N -1.976 116.896 119.070 -0.330 0.000 3.029 312 H HA 0.586 5.142 4.556 0.000 0.000 0.358 312 H C 0.352 175.488 175.328 -0.320 0.000 1.129 312 H CA -1.002 54.913 56.048 -0.222 0.000 1.230 312 H CB 1.195 30.856 29.762 -0.168 0.000 1.827 312 H HN 0.068 nan 8.280 nan 0.000 0.530 313 G N 1.522 110.254 108.800 -0.112 0.000 2.921 313 G HA2 0.211 4.171 3.960 0.000 0.000 0.213 313 G HA3 0.211 4.171 3.960 0.000 0.000 0.213 313 G C -0.581 174.001 174.900 -0.529 0.000 1.143 313 G CA -0.017 44.911 45.100 -0.286 0.000 0.764 313 G HN 0.368 nan 8.290 nan 0.000 0.542 314 F N -0.192 119.752 119.950 -0.010 0.000 2.593 314 F HA 0.785 5.312 4.527 0.000 0.000 0.320 314 F C 0.243 176.054 175.800 0.018 0.000 1.060 314 F CA -1.031 56.957 58.000 -0.020 0.000 0.940 314 F CB 2.378 41.349 39.000 -0.049 0.000 1.268 314 F HN 0.086 nan 8.300 nan 0.000 0.475 315 A N 0.511 123.425 122.820 0.157 0.000 2.566 315 A HA 0.810 5.130 4.320 0.000 0.000 0.292 315 A C -1.818 175.773 177.584 0.011 0.000 1.112 315 A CA -0.780 51.282 52.037 0.042 0.000 0.707 315 A CB 1.403 20.404 19.000 0.001 0.000 1.302 315 A HN 0.468 nan 8.150 nan 0.000 0.409 316 V N 1.991 121.892 119.914 -0.022 0.000 2.432 316 V HA 0.247 4.367 4.120 0.000 0.000 0.275 316 V C -0.135 175.944 176.094 -0.026 0.000 1.043 316 V CA -0.359 61.906 62.300 -0.057 0.000 0.925 316 V CB 1.333 33.082 31.823 -0.123 0.000 0.985 316 V HN 0.894 nan 8.190 nan 0.000 0.466 317 D N 3.333 123.715 120.400 -0.030 0.000 2.390 317 D HA 0.013 4.653 4.640 0.000 0.000 0.249 317 D C 0.977 177.271 176.300 -0.011 0.000 1.144 317 D CA 0.205 54.196 54.000 -0.015 0.000 0.880 317 D CB 1.374 42.164 40.800 -0.016 0.000 1.182 317 D HN 0.773 nan 8.370 nan 0.000 0.451 318 E N 2.737 122.939 120.200 0.004 0.000 2.230 318 E HA -0.050 4.300 4.350 0.000 0.000 0.192 318 E C 1.368 177.973 176.600 0.008 0.000 0.987 318 E CA 0.520 56.927 56.400 0.012 0.000 0.841 318 E CB 0.116 29.831 29.700 0.026 0.000 0.783 318 E HN 0.496 nan 8.360 nan 0.000 0.481 319 A N 0.496 123.318 122.820 0.004 0.000 2.119 319 A HA -0.058 4.262 4.320 0.000 0.000 0.216 319 A C 2.181 179.763 177.584 -0.003 0.000 1.152 319 A CA 1.383 53.422 52.037 0.003 0.000 0.708 319 A CB -0.450 18.552 19.000 0.003 0.000 0.805 319 A HN 0.393 nan 8.150 nan 0.000 0.460 320 T N -3.075 111.473 114.554 -0.010 0.000 3.086 320 T HA 0.318 4.668 4.350 0.000 0.000 0.250 320 T C 0.267 174.955 174.700 -0.020 0.000 1.074 320 T CA -0.377 61.713 62.100 -0.017 0.000 0.988 320 T CB -0.437 68.416 68.868 -0.025 0.000 0.988 320 T HN -0.019 nan 8.240 nan 0.000 0.530 321 L N 4.147 125.361 121.223 -0.015 0.000 2.559 321 L HA 0.292 4.632 4.340 0.000 0.000 0.274 321 L C -1.774 175.090 176.870 -0.010 0.000 1.205 321 L CA -1.715 53.117 54.840 -0.014 0.000 0.907 321 L CB -0.143 41.916 42.059 0.000 0.000 1.153 321 L HN 0.181 nan 8.230 nan 0.000 0.490 322 P HA 0.078 nan 4.420 nan 0.000 0.272 322 P C 0.102 177.401 177.300 -0.001 0.000 1.230 322 P CA -0.337 62.757 63.100 -0.011 0.000 0.788 322 P CB 0.582 32.273 31.700 -0.015 0.000 0.949 323 A N 2.136 124.957 122.820 0.000 0.000 2.125 323 A HA -0.190 4.130 4.320 0.000 0.000 0.219 323 A C 1.631 179.221 177.584 0.010 0.000 1.156 323 A CA 1.561 53.601 52.037 0.004 0.000 0.671 323 A CB -1.482 17.519 19.000 0.002 0.000 0.794 323 A HN 0.804 nan 8.150 nan 0.000 0.459 324 N N -1.142 117.565 118.700 0.013 0.000 2.515 324 N HA 0.127 4.867 4.740 0.000 0.000 0.185 324 N C 0.055 175.590 175.510 0.042 0.000 1.109 324 N CA -0.065 52.999 53.050 0.024 0.000 0.903 324 N CB -0.047 38.454 38.487 0.023 0.000 0.969 324 N HN 0.393 nan 8.380 nan 0.000 0.450 325 L N 2.062 123.308 121.223 0.037 0.000 2.287 325 L HA 0.353 4.693 4.340 0.000 0.000 0.287 325 L C -0.114 176.793 176.870 0.061 0.000 1.022 325 L CA -1.044 53.832 54.840 0.059 0.000 0.814 325 L CB 1.369 43.450 42.059 0.037 0.000 1.217 325 L HN 0.248 nan 8.230 nan 0.000 0.420 326 R N 3.272 123.826 120.500 0.090 0.000 2.407 326 R HA 0.556 4.896 4.340 0.000 0.000 0.303 326 R C -1.229 175.135 176.300 0.106 0.000 0.981 326 R CA -0.724 55.420 56.100 0.073 0.000 0.905 326 R CB 1.561 31.884 30.300 0.040 0.000 1.099 326 R HN 0.282 nan 8.270 nan 0.000 0.459 327 V N 4.051 124.010 119.914 0.076 0.000 2.439 327 V HA 0.027 4.147 4.120 0.000 0.000 0.271 327 V C 1.316 177.452 176.094 0.070 0.000 1.040 327 V CA 0.590 62.943 62.300 0.088 0.000 1.002 327 V CB 0.891 32.751 31.823 0.061 0.000 1.000 327 V HN 1.111 nan 8.190 nan 0.000 0.477 328 T N 1.090 115.713 114.554 0.116 0.000 3.015 328 T HA 0.215 4.565 4.350 0.000 0.000 0.250 328 T C 0.397 174.931 174.700 -0.277 0.000 1.057 328 T CA 0.251 62.334 62.100 -0.029 0.000 1.066 328 T CB 0.101 69.006 68.868 0.062 0.000 0.959 328 T HN 0.669 nan 8.240 nan 0.000 0.488 329 H N -0.183 118.965 119.070 0.131 0.000 3.046 329 H HA 0.726 5.282 4.556 0.000 0.000 0.363 329 H C -1.263 174.115 175.328 0.084 0.000 1.203 329 H CA -0.884 55.245 56.048 0.134 0.000 1.169 329 H CB 1.805 31.723 29.762 0.261 0.000 1.851 329 H HN 0.079 nan 8.280 nan 0.000 0.546 330 K N 0.565 121.087 120.400 0.203 0.000 2.477 330 K HA 0.513 4.833 4.320 0.000 0.000 0.255 330 K C -0.655 176.026 176.600 0.134 0.000 0.952 330 K CA -1.001 55.365 56.287 0.131 0.000 0.826 330 K CB 2.777 35.339 32.500 0.103 0.000 1.331 330 K HN 0.479 nan 8.250 nan 0.000 0.437 331 S N 1.441 117.225 115.700 0.140 0.000 2.565 331 S HA 0.131 4.601 4.470 0.000 0.000 0.276 331 S C 0.654 175.359 174.600 0.174 0.000 1.326 331 S CA -0.458 57.863 58.200 0.201 0.000 1.045 331 S CB 0.380 63.811 63.200 0.386 0.000 0.918 331 S HN 0.500 nan 8.310 nan 0.000 0.505 332 L N 4.698 125.990 121.223 0.115 0.000 2.509 332 L HA 0.313 4.653 4.340 0.000 0.000 0.222 332 L C 1.433 178.422 176.870 0.198 0.000 1.123 332 L CA 0.920 55.819 54.840 0.099 0.000 0.856 332 L CB -0.788 41.297 42.059 0.042 0.000 0.985 332 L HN 0.683 nan 8.230 nan 0.000 0.456 333 F N 0.491 120.407 119.950 -0.056 0.000 2.219 333 F HA -0.035 4.492 4.527 0.000 0.000 0.294 333 F C 1.822 177.619 175.800 -0.005 0.000 1.086 333 F CA 1.157 59.077 58.000 -0.135 0.000 1.330 333 F CB -0.293 38.440 39.000 -0.445 0.000 1.047 333 F HN 0.336 nan 8.300 nan 0.000 0.495 334 D N -2.963 117.614 120.400 0.295 0.000 2.525 334 D HA 0.201 4.842 4.640 0.000 0.000 0.231 334 D C 1.568 177.972 176.300 0.173 0.000 1.216 334 D CA 0.747 54.878 54.000 0.219 0.000 0.813 334 D CB -0.088 40.853 40.800 0.235 0.000 1.108 334 D HN 0.270 nan 8.370 nan 0.000 0.524 335 G N 0.883 109.787 108.800 0.173 0.000 2.189 335 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 335 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 335 G C 0.616 175.588 174.900 0.121 0.000 0.975 335 G CA 0.841 46.017 45.100 0.127 0.000 0.644 335 G HN 0.883 nan 8.290 nan 0.000 0.537 336 T N -1.046 113.602 114.554 0.156 0.000 2.903 336 T HA 0.457 4.807 4.350 0.000 0.000 0.314 336 T C 0.682 175.435 174.700 0.087 0.000 1.078 336 T CA -0.122 62.051 62.100 0.121 0.000 1.114 336 T CB 1.758 70.705 68.868 0.132 0.000 0.987 336 T HN 1.064 nan 8.240 nan 0.000 0.548 337 L N 2.398 123.651 121.223 0.049 0.000 2.513 337 L HA 0.170 4.510 4.340 0.000 0.000 0.272 337 L C 1.111 177.953 176.870 -0.046 0.000 1.187 337 L CA 0.635 55.498 54.840 0.039 0.000 0.895 337 L CB 0.167 42.260 42.059 0.057 0.000 1.147 337 L HN 0.733 nan 8.230 nan 0.000 0.483 338 Q N 3.577 123.337 119.800 -0.067 0.000 2.422 338 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 338 Q C 0.314 176.080 176.000 -0.389 0.000 0.864 338 Q CA 0.682 56.278 55.803 -0.345 0.000 0.968 338 Q CB 1.285 29.857 28.738 -0.276 0.000 1.130 338 Q HN 0.809 nan 8.270 nan 0.000 0.556 339 G N 1.214 110.074 108.800 0.100 0.000 2.659 339 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 339 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 339 G C -1.050 174.073 174.900 0.373 0.000 1.369 339 G CA -0.526 44.774 45.100 0.333 0.000 0.937 339 G HN 0.105 nan 8.290 nan 0.000 0.485 340 I N -1.461 119.347 120.570 0.397 0.000 2.913 340 I HA 0.701 4.871 4.170 0.000 0.000 0.302 340 I C -2.008 174.333 176.117 0.373 0.000 1.246 340 I CA -1.129 60.357 61.300 0.309 0.000 1.010 340 I CB 2.931 41.047 38.000 0.193 0.000 1.259 340 I HN 0.550 nan 8.210 nan 0.000 0.434 341 H N 4.004 123.211 119.070 0.227 0.000 2.759 341 H HA 0.513 5.069 4.556 0.000 0.000 0.354 341 H C -1.132 174.288 175.328 0.154 0.000 1.074 341 H CA -0.765 55.433 56.048 0.249 0.000 1.226 341 H CB 2.378 32.267 29.762 0.212 0.000 1.648 341 H HN 0.577 nan 8.280 nan 0.000 0.529 342 R N 2.208 123.152 120.500 0.740 0.000 2.401 342 R HA 0.035 4.375 4.340 0.000 0.000 0.299 342 R C 1.158 177.565 176.300 0.178 0.000 1.064 342 R CA 0.498 56.802 56.100 0.341 0.000 1.000 342 R CB 0.486 30.931 30.300 0.241 0.000 0.973 342 R HN 0.840 nan 8.270 nan 0.000 0.438 343 T N -1.672 112.919 114.554 0.063 0.000 2.962 343 T HA -0.132 4.218 4.350 0.000 0.000 0.270 343 T C 0.883 175.578 174.700 -0.009 0.000 1.088 343 T CA 1.445 63.535 62.100 -0.017 0.000 1.127 343 T CB 0.058 68.925 68.868 -0.003 0.000 0.883 343 T HN 0.603 nan 8.240 nan 0.000 0.493 344 D N -0.568 119.852 120.400 0.034 0.000 2.469 344 D HA 0.161 4.801 4.640 0.000 0.000 0.240 344 D C 0.663 177.004 176.300 0.068 0.000 1.087 344 D CA 0.074 54.098 54.000 0.039 0.000 0.876 344 D CB 0.206 41.028 40.800 0.036 0.000 1.160 344 D HN 0.222 nan 8.370 nan 0.000 0.497 345 K N 0.748 121.214 120.400 0.110 0.000 2.340 345 K HA 0.383 4.703 4.320 0.000 0.000 0.244 345 K C -2.604 174.138 176.600 0.237 0.000 0.973 345 K CA -1.985 54.386 56.287 0.141 0.000 0.828 345 K CB 2.258 34.834 32.500 0.127 0.000 1.226 345 K HN -0.177 nan 8.250 nan 0.000 0.437 346 P HA 0.137 nan 4.420 nan 0.000 0.225 346 P C -1.165 176.283 177.300 0.247 0.000 1.768 346 P CA -0.040 63.216 63.100 0.260 0.000 0.943 346 P CB -0.157 31.627 31.700 0.140 0.000 1.936 347 A N 1.937 124.926 122.820 0.282 0.000 2.374 347 A HA 0.814 5.135 4.320 0.000 0.000 0.305 347 A C -0.815 176.813 177.584 0.073 0.000 1.053 347 A CA -0.656 51.481 52.037 0.167 0.000 0.726 347 A CB 1.262 20.334 19.000 0.120 0.000 1.229 347 A HN 0.302 nan 8.150 nan 0.000 0.431 348 F N 0.558 120.376 119.950 -0.220 0.000 2.711 348 F HA 0.868 5.395 4.527 0.000 0.000 0.313 348 F C -0.412 175.459 175.800 0.117 0.000 1.141 348 F CA -0.237 57.647 58.000 -0.192 0.000 0.941 348 F CB 1.415 40.109 39.000 -0.510 0.000 1.349 348 F HN 0.988 nan 8.300 nan 0.000 0.464 349 S N 1.085 116.802 115.700 0.027 0.000 2.588 349 S HA 0.772 5.242 4.470 0.000 0.000 0.269 349 S C -2.250 172.487 174.600 0.228 0.000 1.157 349 S CA -0.675 57.513 58.200 -0.020 0.000 0.824 349 S CB 2.094 65.275 63.200 -0.032 0.000 1.126 349 S HN 1.207 nan 8.310 nan 0.000 0.464 350 F N 1.521 121.328 119.950 -0.239 0.000 2.547 350 F HA 0.585 5.112 4.527 0.000 0.000 0.316 350 F C 0.917 176.267 175.800 -0.750 0.000 1.121 350 F CA -0.799 56.936 58.000 -0.441 0.000 0.911 350 F CB 2.486 41.311 39.000 -0.292 0.000 1.179 350 F HN 0.809 nan 8.300 nan 0.000 0.443 351 Q N 3.539 122.361 119.800 -1.629 0.000 2.167 351 Q HA 0.174 4.515 4.340 0.000 0.000 0.202 351 Q C 1.034 176.397 176.000 -1.062 0.000 0.970 351 Q CA 1.577 56.558 55.803 -1.370 0.000 0.855 351 Q CB -0.326 27.658 28.738 -1.256 0.000 0.911 351 Q HN 0.865 nan 8.270 nan 0.000 0.438 352 G N -1.057 106.951 108.800 -1.320 0.000 2.508 352 G HA2 0.159 4.119 3.960 0.000 0.000 0.278 352 G HA3 0.159 4.119 3.960 0.000 0.000 0.278 352 G C -0.897 173.888 174.900 -0.193 0.000 1.389 352 G CA -0.527 44.286 45.100 -0.478 0.000 1.050 352 G HN 0.426 nan 8.290 nan 0.000 0.522 353 H N 0.468 119.606 119.070 0.114 0.000 2.673 353 H HA 0.200 4.756 4.556 0.000 0.000 0.293 353 H C -1.643 173.787 175.328 0.170 0.000 1.065 353 H CA -1.409 54.715 56.048 0.125 0.000 1.236 353 H CB 2.175 31.983 29.762 0.077 0.000 1.389 353 H HN 0.199 nan 8.280 nan 0.000 0.481 354 P HA -0.164 nan 4.420 nan 0.000 0.220 354 P C 1.509 179.002 177.300 0.322 0.000 1.148 354 P CA 0.961 64.132 63.100 0.118 0.000 0.803 354 P CB 0.394 31.987 31.700 -0.179 0.000 0.782 355 E N 0.014 120.447 120.200 0.389 0.000 2.502 355 E HA 0.026 4.376 4.350 0.000 0.000 0.194 355 E C 1.060 177.769 176.600 0.182 0.000 1.062 355 E CA 0.731 57.321 56.400 0.317 0.000 0.867 355 E CB -0.824 29.042 29.700 0.276 0.000 0.888 355 E HN 0.045 nan 8.360 nan 0.000 0.510 356 A N 1.259 124.207 122.820 0.213 0.000 5.324 356 A HA -0.372 3.948 4.320 0.000 0.000 0.337 356 A C 0.984 178.635 177.584 0.112 0.000 1.730 356 A CA 2.461 54.604 52.037 0.177 0.000 0.711 356 A CB -1.930 17.204 19.000 0.224 0.000 1.434 356 A HN 0.901 nan 8.150 nan 0.000 0.400 357 S N -0.460 115.296 115.700 0.093 0.000 3.527 357 S HA -0.057 4.413 4.470 0.000 0.000 0.409 357 S C -1.958 172.649 174.600 0.011 0.000 0.900 357 S CA 0.925 59.146 58.200 0.035 0.000 1.320 357 S CB -0.950 62.262 63.200 0.021 0.000 0.915 357 S HN 1.019 nan 8.310 nan 0.000 0.575 358 P HA 0.798 nan 4.420 nan 0.000 0.285 358 P C 0.473 177.814 177.300 0.067 0.000 1.285 358 P CA 0.429 63.542 63.100 0.022 0.000 0.854 358 P CB 1.488 33.182 31.700 -0.010 0.000 1.180 359 G N -0.276 108.574 108.800 0.083 0.000 2.354 359 G HA2 0.093 4.053 3.960 0.000 0.000 0.582 359 G HA3 0.093 4.053 3.960 0.000 0.000 0.582 359 G C -3.269 171.716 174.900 0.142 0.000 1.316 359 G CA -0.943 44.217 45.100 0.100 0.000 0.995 359 G HN 0.459 nan 8.290 nan 0.000 0.573 360 P HA 0.190 nan 4.420 nan 0.000 0.265 360 P C 0.304 177.765 177.300 0.269 0.000 1.193 360 P CA 0.232 63.389 63.100 0.095 0.000 0.765 360 P CB 0.060 31.806 31.700 0.076 0.000 0.823 361 H N 0.348 119.458 119.070 0.068 0.000 2.547 361 H HA -0.037 4.519 4.556 0.000 0.000 0.266 361 H C 0.703 176.071 175.328 0.066 0.000 0.988 361 H CA -0.149 55.945 56.048 0.077 0.000 1.147 361 H CB 0.149 29.955 29.762 0.073 0.000 1.365 361 H HN 0.436 nan 8.280 nan 0.000 0.589 362 D N 1.500 122.003 120.400 0.172 0.000 2.172 362 D HA -0.173 4.467 4.640 0.000 0.000 0.196 362 D C 1.996 178.325 176.300 0.047 0.000 0.999 362 D CA 1.334 55.391 54.000 0.095 0.000 0.856 362 D CB -0.057 40.783 40.800 0.068 0.000 0.934 362 D HN 0.434 nan 8.370 nan 0.000 0.453 363 A N -0.106 122.730 122.820 0.027 0.000 2.275 363 A HA 0.451 4.771 4.320 0.000 0.000 0.212 363 A C 2.089 179.641 177.584 -0.052 0.000 1.201 363 A CA 0.868 52.843 52.037 -0.104 0.000 0.843 363 A CB -0.177 18.688 19.000 -0.226 0.000 0.873 363 A HN 0.151 nan 8.150 nan 0.000 0.492 364 A N 1.682 124.551 122.820 0.082 0.000 1.927 364 A HA -0.139 4.181 4.320 0.000 0.000 0.220 364 A C 0.024 177.738 177.584 0.217 0.000 1.185 364 A CA 2.100 54.259 52.037 0.204 0.000 0.639 364 A CB -1.669 17.418 19.000 0.145 0.000 0.820 364 A HN 0.435 nan 8.150 nan 0.000 0.451 365 P HA -0.135 nan 4.420 nan 0.000 0.224 365 P C 1.197 178.514 177.300 0.028 0.000 1.142 365 P CA 0.691 63.830 63.100 0.066 0.000 0.778 365 P CB -0.160 31.551 31.700 0.018 0.000 0.764 366 L N -2.358 118.823 121.223 -0.069 0.000 2.079 366 L HA -0.169 4.171 4.340 0.000 0.000 0.210 366 L C 2.208 178.973 176.870 -0.176 0.000 1.081 366 L CA 1.754 56.507 54.840 -0.145 0.000 0.752 366 L CB -1.165 40.724 42.059 -0.284 0.000 0.896 366 L HN -0.092 nan 8.230 nan 0.000 0.433 367 F N 0.013 119.956 119.950 -0.011 0.000 2.095 367 F HA -0.270 4.257 4.527 0.000 0.000 0.298 367 F C 2.387 178.218 175.800 0.052 0.000 1.104 367 F CA 1.581 59.589 58.000 0.013 0.000 1.232 367 F CB -0.821 38.231 39.000 0.087 0.000 0.987 367 F HN 0.169 nan 8.300 nan 0.000 0.475 368 D N -1.033 119.512 120.400 0.241 0.000 2.149 368 D HA -0.274 4.366 4.640 0.000 0.000 0.194 368 D C 2.068 178.436 176.300 0.113 0.000 1.001 368 D CA 1.963 56.052 54.000 0.148 0.000 0.849 368 D CB -0.768 40.094 40.800 0.103 0.000 0.939 368 D HN 0.337 nan 8.370 nan 0.000 0.449 369 H N -0.112 118.925 119.070 -0.055 0.000 2.387 369 H HA -0.143 4.413 4.556 0.000 0.000 0.299 369 H C 1.838 177.128 175.328 -0.064 0.000 1.099 369 H CA 1.107 57.052 56.048 -0.173 0.000 1.315 369 H CB -0.606 28.873 29.762 -0.470 0.000 1.380 369 H HN 0.047 nan 8.280 nan 0.000 0.513 370 F N 0.876 120.715 119.950 -0.186 0.000 2.069 370 F HA -0.185 4.342 4.527 0.000 0.000 0.298 370 F C 2.179 177.874 175.800 -0.175 0.000 1.113 370 F CA 1.129 59.028 58.000 -0.169 0.000 1.214 370 F CB -0.719 38.191 39.000 -0.150 0.000 0.978 370 F HN 0.141 nan 8.300 nan 0.000 0.474 371 I N 0.551 121.063 120.570 -0.098 0.000 2.118 371 I HA -0.320 3.850 4.170 0.000 0.000 0.241 371 I C 2.480 178.401 176.117 -0.327 0.000 1.070 371 I CA 1.648 62.761 61.300 -0.313 0.000 1.327 371 I CB -1.605 36.332 38.000 -0.104 0.000 1.034 371 I HN 0.300 nan 8.210 nan 0.000 0.405 372 E N 0.832 120.934 120.200 -0.164 0.000 2.086 372 E HA -0.244 4.106 4.350 0.000 0.000 0.200 372 E C 2.466 178.971 176.600 -0.159 0.000 1.012 372 E CA 1.395 57.725 56.400 -0.116 0.000 0.812 372 E CB -0.092 29.591 29.700 -0.027 0.000 0.743 372 E HN 0.426 nan 8.360 nan 0.000 0.453 373 L N 0.583 121.673 121.223 -0.222 0.000 2.012 373 L HA -0.240 4.100 4.340 0.000 0.000 0.210 373 L C 2.561 179.323 176.870 -0.181 0.000 1.073 373 L CA 1.036 55.765 54.840 -0.186 0.000 0.748 373 L CB -0.401 41.534 42.059 -0.206 0.000 0.891 373 L HN 0.271 nan 8.230 nan 0.000 0.431 374 I N -0.344 120.006 120.570 -0.367 0.000 2.142 374 I HA -0.305 3.865 4.170 0.000 0.000 0.240 374 I C 2.434 178.395 176.117 -0.260 0.000 1.078 374 I CA 1.481 62.532 61.300 -0.416 0.000 1.343 374 I CB -0.416 37.090 38.000 -0.823 0.000 1.046 374 I HN 0.318 nan 8.210 nan 0.000 0.405 375 E N 0.376 120.382 120.200 -0.324 0.000 2.118 375 E HA -0.298 4.052 4.350 0.000 0.000 0.195 375 E C 2.168 178.745 176.600 -0.039 0.000 0.992 375 E CA 1.351 57.665 56.400 -0.143 0.000 0.804 375 E CB -0.144 29.501 29.700 -0.092 0.000 0.741 375 E HN 0.526 nan 8.360 nan 0.000 0.458 376 Q N 0.069 119.845 119.800 -0.039 0.000 2.389 376 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 376 Q C 1.734 177.755 176.000 0.036 0.000 0.944 376 Q CA 0.675 56.476 55.803 -0.003 0.000 0.908 376 Q CB -0.035 28.702 28.738 -0.003 0.000 1.002 376 Q HN 0.462 nan 8.270 nan 0.000 0.493 377 Y N 0.911 121.160 120.300 -0.084 0.000 2.395 377 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 377 Y C 1.828 177.709 175.900 -0.031 0.000 1.123 377 Y CA 0.958 59.026 58.100 -0.055 0.000 1.227 377 Y CB 0.232 38.648 38.460 -0.073 0.000 1.012 377 Y HN -0.001 nan 8.280 nan 0.000 0.552 378 R N 0.254 120.722 120.500 -0.055 0.000 2.153 378 R HA -0.037 4.303 4.340 0.000 0.000 0.218 378 R C 1.910 178.149 176.300 -0.102 0.000 1.072 378 R CA 0.922 56.965 56.100 -0.094 0.000 0.990 378 R CB -0.099 30.238 30.300 0.061 0.000 0.889 378 R HN 0.140 nan 8.270 nan 0.000 0.452 379 K N -0.018 120.341 120.400 -0.069 0.000 2.574 379 K HA -0.011 4.309 4.320 0.000 0.000 0.193 379 K C -0.076 176.475 176.600 -0.082 0.000 1.035 379 K CA 0.717 56.974 56.287 -0.051 0.000 0.982 379 K CB 0.278 32.763 32.500 -0.026 0.000 0.795 379 K HN 0.042 nan 8.250 nan 0.000 0.491 380 T N 0.000 114.461 114.554 -0.155 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 61.997 62.100 -0.172 0.000 1.349 380 T CB 0.000 68.760 68.868 -0.180 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658