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 1f28_1_B DATA FIRST_RESID 3 DATA SEQUENCE NAEEQQYLNL VQYIINHGED RPDRTGTGTL SVFAPSPLKF SLRNKTFPLL DATA SEQUENCE TTKRVFIRGV IEELLWFIRG ETDSLKLREK NIHIWDANGS REYLDSIGLT DATA SEQUENCE KRQEGDLGPI YGFQWRHFGA EYIDCKTNYI GQGVDQLANI IQKIRTSPYD DATA SEQUENCE RRLILSAWNP ADLEKMALPP CHMFCQFYVH IPSNNHRPEL SCQLYQRSCD DATA SEQUENCE MGLGVPFNIA SYALLTCMIA HVCDLDPGDF IHVMGDCHIY KDHIEALQQQ DATA SEQUENCE LTRSPRPFPT LSLNRSITDI EDFTLDDFNI QNYHPYETIK MKMSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.438 175.510 -0.121 0.000 1.280 3 N CA 0.000 52.913 53.050 -0.228 0.000 0.885 3 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 4 A N 1.409 124.181 122.820 -0.080 0.000 1.930 4 A HA 0.002 4.334 4.320 0.019 0.000 0.217 4 A C 1.874 179.440 177.584 -0.030 0.000 1.175 4 A CA 1.807 53.818 52.037 -0.043 0.000 0.627 4 A CB -0.613 18.365 19.000 -0.037 0.000 0.815 4 A HN 0.644 nan 8.150 nan 0.000 0.443 5 E N -0.676 119.513 120.200 -0.018 0.000 2.058 5 E HA -0.244 4.118 4.350 0.019 0.000 0.194 5 E C 2.051 178.766 176.600 0.192 0.000 0.997 5 E CA 1.430 57.855 56.400 0.041 0.000 0.801 5 E CB -0.129 29.723 29.700 0.253 0.000 0.746 5 E HN 0.821 nan 8.360 nan 0.000 0.450 6 E N 0.610 120.916 120.200 0.176 0.000 2.150 6 E HA -0.258 4.103 4.350 0.019 0.000 0.193 6 E C 2.089 178.821 176.600 0.220 0.000 0.985 6 E CA 0.915 57.489 56.400 0.290 0.000 0.814 6 E CB 0.103 29.859 29.700 0.094 0.000 0.752 6 E HN 0.016 nan 8.360 nan 0.000 0.466 7 Q N 0.741 120.597 119.800 0.094 0.000 2.170 7 Q HA -0.203 4.148 4.340 0.019 0.000 0.203 7 Q C 1.873 177.913 176.000 0.066 0.000 0.976 7 Q CA 1.790 57.633 55.803 0.067 0.000 0.858 7 Q CB -0.028 28.719 28.738 0.014 0.000 0.907 7 Q HN 0.430 nan 8.270 nan 0.000 0.433 8 Q N -1.342 118.490 119.800 0.053 0.000 2.045 8 Q HA -0.249 4.102 4.340 0.019 0.000 0.206 8 Q C 1.851 177.888 176.000 0.063 0.000 0.991 8 Q CA 1.896 57.703 55.803 0.007 0.000 0.851 8 Q CB -0.500 28.198 28.738 -0.067 0.000 0.911 8 Q HN 0.573 nan 8.270 nan 0.000 0.418 9 Y N 1.324 121.666 120.300 0.071 0.000 2.097 9 Y HA -0.236 4.325 4.550 0.019 0.000 0.282 9 Y C 1.900 177.834 175.900 0.057 0.000 1.152 9 Y CA 1.507 59.664 58.100 0.094 0.000 1.136 9 Y CB -0.232 38.336 38.460 0.181 0.000 0.975 9 Y HN 0.001 nan 8.280 nan 0.000 0.498 10 L N 0.370 121.637 121.223 0.073 0.000 2.083 10 L HA -0.268 4.084 4.340 0.019 0.000 0.209 10 L C 2.025 178.845 176.870 -0.082 0.000 1.083 10 L CA 1.419 56.239 54.840 -0.034 0.000 0.752 10 L CB -0.688 41.419 42.059 0.079 0.000 0.899 10 L HN 0.325 nan 8.230 nan 0.000 0.433 11 N N -0.025 118.651 118.700 -0.040 0.000 2.244 11 N HA -0.145 4.606 4.740 0.019 0.000 0.183 11 N C 1.730 177.225 175.510 -0.025 0.000 1.016 11 N CA 0.879 53.914 53.050 -0.025 0.000 0.866 11 N CB -0.238 38.234 38.487 -0.025 0.000 0.980 11 N HN 0.165 nan 8.380 nan 0.000 0.430 12 L N 0.761 121.930 121.223 -0.090 0.000 2.072 12 L HA 0.012 4.364 4.340 0.019 0.000 0.205 12 L C 1.963 178.792 176.870 -0.068 0.000 1.079 12 L CA 1.116 55.913 54.840 -0.072 0.000 0.752 12 L CB -0.646 41.333 42.059 -0.134 0.000 0.906 12 L HN -0.135 nan 8.230 nan 0.000 0.436 13 V N -0.447 119.332 119.914 -0.224 0.000 2.255 13 V HA -0.310 3.822 4.120 0.019 0.000 0.247 13 V C 2.718 178.770 176.094 -0.070 0.000 1.051 13 V CA 1.834 64.013 62.300 -0.201 0.000 1.018 13 V CB -0.662 30.977 31.823 -0.307 0.000 0.641 13 V HN 0.510 nan 8.190 nan 0.000 0.445 14 Q N -1.077 118.700 119.800 -0.039 0.000 2.096 14 Q HA -0.233 4.118 4.340 0.019 0.000 0.204 14 Q C 2.094 178.120 176.000 0.044 0.000 0.982 14 Q CA 2.046 57.850 55.803 0.000 0.000 0.850 14 Q CB -0.548 28.201 28.738 0.017 0.000 0.901 14 Q HN 0.795 nan 8.270 nan 0.000 0.422 15 Y N 0.588 120.880 120.300 -0.013 0.000 2.181 15 Y HA -0.194 4.368 4.550 0.019 0.000 0.288 15 Y C 2.072 178.010 175.900 0.063 0.000 1.146 15 Y CA 1.520 59.656 58.100 0.060 0.000 1.164 15 Y CB -0.280 38.190 38.460 0.016 0.000 0.982 15 Y HN 0.054 nan 8.280 nan 0.000 0.515 16 I N -0.528 120.040 120.570 -0.004 0.000 2.252 16 I HA -0.305 3.877 4.170 0.019 0.000 0.245 16 I C 2.308 178.354 176.117 -0.118 0.000 1.102 16 I CA 1.296 62.554 61.300 -0.071 0.000 1.385 16 I CB -0.380 37.617 38.000 -0.005 0.000 1.064 16 I HN 0.213 nan 8.210 nan 0.000 0.414 17 I N 1.092 121.605 120.570 -0.094 0.000 2.163 17 I HA -0.317 3.865 4.170 0.019 0.000 0.243 17 I C 1.977 177.989 176.117 -0.175 0.000 1.085 17 I CA 1.494 62.733 61.300 -0.100 0.000 1.347 17 I CB -0.401 37.558 38.000 -0.068 0.000 1.044 17 I HN 0.334 nan 8.210 nan 0.000 0.408 18 N N -0.529 118.021 118.700 -0.250 0.000 2.446 18 N HA -0.079 4.672 4.740 0.019 0.000 0.179 18 N C 0.968 175.984 175.510 -0.822 0.000 1.054 18 N CA 1.068 53.837 53.050 -0.468 0.000 0.905 18 N CB -0.036 38.166 38.487 -0.475 0.000 0.973 18 N HN 0.538 nan 8.380 nan 0.000 0.448 19 H N -1.905 116.930 119.070 -0.392 0.000 3.540 19 H HA 0.306 4.874 4.556 0.019 0.000 0.259 19 H C 0.915 176.062 175.328 -0.301 0.000 1.197 19 H CA -0.222 55.578 56.048 -0.413 0.000 1.136 19 H CB 0.476 29.807 29.762 -0.719 0.000 1.605 19 H HN 0.001 nan 8.280 nan 0.000 0.657 20 G N 0.849 109.551 108.800 -0.164 0.000 2.544 20 G HA2 0.113 4.085 3.960 0.019 0.000 0.242 20 G HA3 0.113 4.085 3.960 0.019 0.000 0.242 20 G C -0.128 174.747 174.900 -0.042 0.000 1.247 20 G CA -0.417 44.642 45.100 -0.069 0.000 0.840 20 G HN 0.320 nan 8.290 nan 0.000 0.578 21 E N 0.370 120.565 120.200 -0.009 0.000 2.354 21 E HA 0.043 4.405 4.350 0.019 0.000 0.269 21 E C -0.587 176.001 176.600 -0.021 0.000 1.036 21 E CA -0.319 56.076 56.400 -0.009 0.000 0.876 21 E CB 1.277 30.980 29.700 0.006 0.000 1.009 21 E HN 0.388 nan 8.360 nan 0.000 0.416 22 D N 3.254 123.638 120.400 -0.025 0.000 2.339 22 D HA 0.065 4.717 4.640 0.019 0.000 0.241 22 D C -0.642 175.642 176.300 -0.027 0.000 1.183 22 D CA -0.199 53.783 54.000 -0.029 0.000 0.859 22 D CB 0.300 41.084 40.800 -0.027 0.000 1.067 22 D HN 0.376 nan 8.370 nan 0.000 0.484 23 R N 2.362 122.840 120.500 -0.037 0.000 2.795 23 R HA 0.626 4.978 4.340 0.019 0.000 0.275 23 R C -2.869 173.408 176.300 -0.038 0.000 0.981 23 R CA -2.070 54.008 56.100 -0.037 0.000 0.917 23 R CB 0.432 30.708 30.300 -0.041 0.000 1.202 23 R HN 0.060 nan 8.270 nan 0.000 0.469 24 P HA 0.080 nan 4.420 nan 0.000 0.267 24 P C -1.087 176.202 177.300 -0.018 0.000 1.209 24 P CA 0.293 63.385 63.100 -0.014 0.000 0.763 24 P CB 0.567 32.263 31.700 -0.008 0.000 0.816 25 D N 0.698 121.098 120.400 -0.001 0.000 2.272 25 D HA 0.189 4.840 4.640 0.019 0.000 0.247 25 D C 1.335 177.660 176.300 0.042 0.000 0.990 25 D CA -0.745 53.262 54.000 0.012 0.000 0.931 25 D CB 1.204 42.034 40.800 0.050 0.000 1.195 25 D HN 0.206 nan 8.370 nan 0.000 0.477 26 R N 0.048 120.582 120.500 0.056 0.000 2.148 26 R HA -0.076 4.276 4.340 0.019 0.000 0.227 26 R C 1.050 177.401 176.300 0.085 0.000 1.103 26 R CA 1.529 57.672 56.100 0.071 0.000 0.983 26 R CB -0.783 29.571 30.300 0.089 0.000 0.874 26 R HN 0.423 nan 8.270 nan 0.000 0.451 27 T N -3.296 111.318 114.554 0.100 0.000 3.219 27 T HA 0.320 4.681 4.350 0.019 0.000 0.249 27 T C 1.401 176.139 174.700 0.065 0.000 1.099 27 T CA 0.144 62.296 62.100 0.085 0.000 0.988 27 T CB 0.499 69.411 68.868 0.073 0.000 0.999 27 T HN 0.512 nan 8.240 nan 0.000 0.550 28 G N 1.394 110.230 108.800 0.061 0.000 2.480 28 G HA2 -0.343 3.629 3.960 0.019 0.000 0.246 28 G HA3 -0.343 3.629 3.960 0.019 0.000 0.246 28 G C 0.494 175.423 174.900 0.049 0.000 1.073 28 G CA 0.571 45.697 45.100 0.045 0.000 0.643 28 G HN 0.771 nan 8.290 nan 0.000 0.525 29 T N 1.392 115.988 114.554 0.070 0.000 2.734 29 T HA 0.490 4.852 4.350 0.019 0.000 0.314 29 T C 1.059 175.814 174.700 0.090 0.000 1.057 29 T CA 0.323 62.474 62.100 0.085 0.000 1.047 29 T CB 1.283 70.227 68.868 0.127 0.000 0.991 29 T HN 1.176 nan 8.240 nan 0.000 0.540 30 G N 0.163 109.004 108.800 0.069 0.000 2.477 30 G HA2 0.602 4.573 3.960 0.019 0.000 0.304 30 G HA3 0.602 4.573 3.960 0.019 0.000 0.304 30 G C -0.399 174.499 174.900 -0.002 0.000 1.175 30 G CA -0.607 44.507 45.100 0.024 0.000 0.907 30 G HN 0.947 nan 8.290 nan 0.000 0.509 31 T N -1.878 112.631 114.554 -0.074 0.000 2.923 31 T HA 0.607 4.969 4.350 0.019 0.000 0.311 31 T C -0.795 173.852 174.700 -0.088 0.000 1.183 31 T CA -0.806 61.201 62.100 -0.156 0.000 1.020 31 T CB 1.456 70.113 68.868 -0.351 0.000 1.165 31 T HN 0.362 nan 8.240 nan 0.000 0.482 32 L N 2.201 123.388 121.223 -0.060 0.000 2.307 32 L HA 0.767 5.119 4.340 0.019 0.000 0.284 32 L C 0.102 176.971 176.870 -0.002 0.000 1.023 32 L CA -0.735 54.085 54.840 -0.034 0.000 0.810 32 L CB 1.819 43.856 42.059 -0.037 0.000 1.231 32 L HN 0.926 nan 8.230 nan 0.000 0.423 33 S N 2.576 118.283 115.700 0.012 0.000 2.549 33 S HA 0.793 5.275 4.470 0.019 0.000 0.280 33 S C -1.236 173.415 174.600 0.084 0.000 1.109 33 S CA -0.500 57.739 58.200 0.064 0.000 0.905 33 S CB 2.019 65.255 63.200 0.059 0.000 1.081 33 S HN 0.242 nan 8.310 nan 0.000 0.477 34 V N 4.177 124.167 119.914 0.126 0.000 2.709 34 V HA 0.595 4.727 4.120 0.019 0.000 0.308 34 V C -1.001 175.219 176.094 0.210 0.000 1.062 34 V CA -0.767 61.632 62.300 0.166 0.000 0.901 34 V CB 1.724 33.665 31.823 0.197 0.000 1.003 34 V HN 0.875 nan 8.190 nan 0.000 0.425 35 F N 4.142 124.125 119.950 0.055 0.000 2.404 35 F HA 0.707 5.245 4.527 0.019 0.000 0.339 35 F C 0.745 176.561 175.800 0.026 0.000 1.105 35 F CA -0.135 57.889 58.000 0.041 0.000 1.087 35 F CB 1.271 40.296 39.000 0.042 0.000 1.143 35 F HN 0.915 nan 8.300 nan 0.000 0.491 36 A N 4.808 127.195 122.820 -0.721 0.000 2.519 36 A HA -0.146 4.186 4.320 0.019 0.000 0.297 36 A C -2.359 175.054 177.584 -0.285 0.000 1.472 36 A CA 0.315 51.989 52.037 -0.605 0.000 0.739 36 A CB -2.645 15.906 19.000 -0.749 0.000 1.096 36 A HN 0.547 nan 8.150 nan 0.000 0.414 37 P HA 0.369 nan 4.420 nan 0.000 0.274 37 P C 0.212 177.390 177.300 -0.204 0.000 1.256 37 P CA -0.335 62.656 63.100 -0.182 0.000 0.795 37 P CB 0.512 32.124 31.700 -0.146 0.000 1.038 38 S N 1.546 117.121 115.700 -0.207 0.000 2.546 38 S HA 0.141 4.623 4.470 0.019 0.000 0.290 38 S C -1.929 172.559 174.600 -0.187 0.000 1.290 38 S CA -0.341 57.747 58.200 -0.186 0.000 1.069 38 S CB -1.036 62.053 63.200 -0.184 0.000 0.846 38 S HN 0.383 nan 8.310 nan 0.000 0.495 39 P HA 0.094 nan 4.420 nan 0.000 0.266 39 P C -0.653 176.532 177.300 -0.192 0.000 1.193 39 P CA -0.013 62.976 63.100 -0.186 0.000 0.770 39 P CB 0.358 31.955 31.700 -0.171 0.000 0.836 40 L N 2.461 123.575 121.223 -0.182 0.000 2.334 40 L HA 0.448 4.800 4.340 0.019 0.000 0.277 40 L C 0.677 177.346 176.870 -0.335 0.000 1.075 40 L CA -0.396 54.312 54.840 -0.219 0.000 0.804 40 L CB 0.822 42.881 42.059 -0.000 0.000 1.174 40 L HN 0.334 nan 8.230 nan 0.000 0.438 41 K N 2.531 122.591 120.400 -0.566 0.000 2.397 41 K HA 0.602 4.933 4.320 0.019 0.000 0.253 41 K C -1.761 174.430 176.600 -0.681 0.000 0.932 41 K CA -0.467 55.550 56.287 -0.449 0.000 0.795 41 K CB 1.483 33.826 32.500 -0.262 0.000 1.159 41 K HN 0.257 nan 8.250 nan 0.000 0.424 42 F N 1.484 121.451 119.950 0.028 0.000 2.536 42 F HA 0.269 4.807 4.527 0.019 0.000 0.322 42 F C 0.267 176.134 175.800 0.110 0.000 1.144 42 F CA -0.820 57.244 58.000 0.106 0.000 0.924 42 F CB 2.198 41.273 39.000 0.125 0.000 1.181 42 F HN 0.313 nan 8.300 nan 0.000 0.438 43 S N 3.077 118.925 115.700 0.246 0.000 2.528 43 S HA 0.353 4.835 4.470 0.019 0.000 0.277 43 S C 0.354 175.077 174.600 0.205 0.000 1.297 43 S CA -0.525 57.788 58.200 0.189 0.000 1.052 43 S CB 0.415 63.699 63.200 0.139 0.000 0.917 43 S HN 0.551 nan 8.310 nan 0.000 0.492 44 L N 4.779 126.110 121.223 0.180 0.000 2.700 44 L HA 0.360 4.712 4.340 0.019 0.000 0.234 44 L C 1.137 178.095 176.870 0.146 0.000 1.156 44 L CA 0.427 55.364 54.840 0.163 0.000 0.946 44 L CB -1.164 40.996 42.059 0.168 0.000 1.216 44 L HN 0.609 nan 8.230 nan 0.000 0.493 45 R N 0.788 121.368 120.500 0.133 0.000 2.641 45 R HA 0.163 4.515 4.340 0.019 0.000 0.269 45 R C 0.460 176.824 176.300 0.107 0.000 1.074 45 R CA -0.316 55.849 56.100 0.108 0.000 1.133 45 R CB 0.221 30.576 30.300 0.092 0.000 1.029 45 R HN 0.156 nan 8.270 nan 0.000 0.488 46 N N 1.579 120.329 118.700 0.084 0.000 2.741 46 N HA -0.216 4.536 4.740 0.019 0.000 0.250 46 N C -0.734 174.833 175.510 0.095 0.000 1.115 46 N CA 1.482 54.580 53.050 0.079 0.000 0.724 46 N CB -0.868 37.670 38.487 0.085 0.000 1.090 46 N HN 0.787 nan 8.380 nan 0.000 0.558 47 K N -3.242 117.218 120.400 0.101 0.000 3.426 47 K HA -0.196 4.136 4.320 0.019 0.000 0.315 47 K C -0.298 176.394 176.600 0.152 0.000 1.293 47 K CA 1.528 57.882 56.287 0.112 0.000 0.955 47 K CB -1.950 30.600 32.500 0.084 0.000 1.238 47 K HN 0.413 nan 8.250 nan 0.000 0.441 48 T N 1.042 115.696 114.554 0.167 0.000 2.934 48 T HA 0.192 4.554 4.350 0.019 0.000 0.306 48 T C -0.266 174.560 174.700 0.209 0.000 1.042 48 T CA 0.247 62.473 62.100 0.209 0.000 1.145 48 T CB 0.256 69.262 68.868 0.229 0.000 0.982 48 T HN 0.221 nan 8.240 nan 0.000 0.544 49 F N 5.622 125.570 119.950 -0.005 0.000 2.539 49 F HA 0.428 4.966 4.527 0.019 0.000 0.328 49 F C -2.340 173.184 175.800 -0.460 0.000 1.148 49 F CA -2.958 54.939 58.000 -0.172 0.000 0.940 49 F CB 2.069 40.978 39.000 -0.152 0.000 1.194 49 F HN 0.328 nan 8.300 nan 0.000 0.438 50 P HA 0.008 nan 4.420 nan 0.000 0.251 50 P C -0.581 175.827 177.300 -1.487 0.000 1.624 50 P CA 0.307 62.287 63.100 -1.865 0.000 0.907 50 P CB -0.363 30.468 31.700 -1.450 0.000 1.867 51 L N 1.246 121.884 121.223 -0.975 0.000 2.260 51 L HA 0.223 4.575 4.340 0.019 0.000 0.289 51 L C -0.060 176.781 176.870 -0.048 0.000 1.057 51 L CA -0.916 53.641 54.840 -0.472 0.000 0.811 51 L CB 0.024 41.853 42.059 -0.383 0.000 1.184 51 L HN -0.087 nan 8.230 nan 0.000 0.429 52 L N 3.944 125.137 121.223 -0.050 0.000 2.573 52 L HA -0.018 4.334 4.340 0.019 0.000 0.290 52 L C 1.654 178.735 176.870 0.352 0.000 1.247 52 L CA 1.334 56.277 54.840 0.171 0.000 0.876 52 L CB 0.418 42.425 42.059 -0.088 0.000 1.123 52 L HN 0.895 nan 8.230 nan 0.000 0.505 53 T N -4.043 110.706 114.554 0.326 0.000 3.018 53 T HA -0.036 4.325 4.350 0.019 0.000 0.246 53 T C 1.338 176.198 174.700 0.267 0.000 1.026 53 T CA 0.477 62.742 62.100 0.274 0.000 1.081 53 T CB -0.296 68.718 68.868 0.244 0.000 0.970 53 T HN 0.643 nan 8.240 nan 0.000 0.475 54 T N -0.515 114.142 114.554 0.172 0.000 3.155 54 T HA 0.170 4.532 4.350 0.019 0.000 0.264 54 T C 0.386 175.109 174.700 0.038 0.000 1.160 54 T CA 0.227 62.331 62.100 0.006 0.000 1.075 54 T CB -0.358 68.454 68.868 -0.094 0.000 0.921 54 T HN 0.587 nan 8.240 nan 0.000 0.533 55 K N 0.356 120.819 120.400 0.104 0.000 2.557 55 K HA 0.451 4.782 4.320 0.019 0.000 0.257 55 K C -1.156 175.508 176.600 0.106 0.000 0.933 55 K CA -0.935 55.401 56.287 0.080 0.000 0.820 55 K CB 1.891 34.410 32.500 0.032 0.000 1.330 55 K HN 0.028 nan 8.250 nan 0.000 0.432 56 R N 2.429 122.988 120.500 0.098 0.000 2.449 56 R HA 0.212 4.564 4.340 0.019 0.000 0.296 56 R C -1.255 175.132 176.300 0.144 0.000 1.047 56 R CA -0.040 56.144 56.100 0.140 0.000 1.018 56 R CB 0.626 30.987 30.300 0.100 0.000 0.962 56 R HN 0.284 nan 8.270 nan 0.000 0.428 57 V N 7.189 127.230 119.914 0.212 0.000 2.350 57 V HA 0.192 4.324 4.120 0.019 0.000 0.285 57 V C -0.255 175.942 176.094 0.172 0.000 1.014 57 V CA -0.627 61.668 62.300 -0.008 0.000 0.831 57 V CB 1.145 32.810 31.823 -0.262 0.000 1.000 57 V HN 0.756 nan 8.190 nan 0.000 0.433 58 F N 5.145 125.180 119.950 0.142 0.000 2.574 58 F HA 0.048 4.587 4.527 0.020 0.000 0.332 58 F C 1.428 177.317 175.800 0.148 0.000 1.289 58 F CA -0.153 57.956 58.000 0.183 0.000 1.029 58 F CB 0.519 39.665 39.000 0.243 0.000 1.346 58 F HN 0.616 nan 8.300 nan 0.000 0.647 59 I N 4.619 125.171 120.570 -0.030 0.000 2.394 59 I HA -0.221 3.961 4.170 0.019 0.000 0.251 59 I C 2.544 178.457 176.117 -0.341 0.000 1.136 59 I CA 1.457 62.646 61.300 -0.185 0.000 1.425 59 I CB -0.519 37.333 38.000 -0.247 0.000 1.079 59 I HN 0.615 nan 8.210 nan 0.000 0.425 60 R N 0.359 120.536 120.500 -0.539 0.000 2.096 60 R HA -0.182 4.170 4.340 0.019 0.000 0.240 60 R C 2.289 178.253 176.300 -0.560 0.000 1.139 60 R CA 1.922 57.666 56.100 -0.594 0.000 0.952 60 R CB -1.053 28.786 30.300 -0.769 0.000 0.854 60 R HN 0.487 nan 8.270 nan 0.000 0.436 61 G N -0.237 108.153 108.800 -0.683 0.000 2.422 61 G HA2 -0.161 3.811 3.960 0.019 0.000 0.218 61 G HA3 -0.161 3.811 3.960 0.019 0.000 0.218 61 G C 1.398 176.135 174.900 -0.272 0.000 1.140 61 G CA 0.706 45.571 45.100 -0.391 0.000 0.775 61 G HN 0.240 nan 8.290 nan 0.000 0.545 62 V N 1.107 120.910 119.914 -0.185 0.000 2.307 62 V HA -0.138 3.994 4.120 0.019 0.000 0.245 62 V C 2.772 178.709 176.094 -0.261 0.000 1.045 62 V CA 1.526 63.749 62.300 -0.128 0.000 1.024 62 V CB -0.349 31.450 31.823 -0.040 0.000 0.651 62 V HN 0.391 nan 8.190 nan 0.000 0.449 63 I N -0.284 120.067 120.570 -0.365 0.000 2.226 63 I HA -0.222 3.960 4.170 0.019 0.000 0.245 63 I C 2.593 178.506 176.117 -0.341 0.000 1.100 63 I CA 1.442 62.449 61.300 -0.489 0.000 1.374 63 I CB -0.314 37.278 38.000 -0.679 0.000 1.057 63 I HN 0.302 nan 8.210 nan 0.000 0.413 64 E N 0.928 120.950 120.200 -0.298 0.000 2.077 64 E HA -0.264 4.098 4.350 0.019 0.000 0.193 64 E C 2.019 178.476 176.600 -0.238 0.000 0.989 64 E CA 1.346 57.605 56.400 -0.234 0.000 0.800 64 E CB -0.096 29.448 29.700 -0.260 0.000 0.746 64 E HN 0.404 nan 8.360 nan 0.000 0.452 65 E N -0.095 119.912 120.200 -0.323 0.000 2.051 65 E HA -0.182 4.180 4.350 0.019 0.000 0.192 65 E C 2.185 178.468 176.600 -0.527 0.000 0.991 65 E CA 0.874 57.011 56.400 -0.437 0.000 0.799 65 E CB -0.202 29.238 29.700 -0.433 0.000 0.748 65 E HN 0.288 nan 8.360 nan 0.000 0.449 66 L N 0.488 121.497 121.223 -0.356 0.000 2.042 66 L HA -0.206 4.145 4.340 0.019 0.000 0.210 66 L C 2.408 179.300 176.870 0.037 0.000 1.076 66 L CA 0.711 55.484 54.840 -0.112 0.000 0.749 66 L CB -0.152 41.859 42.059 -0.080 0.000 0.893 66 L HN 0.282 nan 8.230 nan 0.000 0.432 67 L N -1.291 119.930 121.223 -0.002 0.000 2.083 67 L HA -0.235 4.117 4.340 0.019 0.000 0.209 67 L C 2.032 179.011 176.870 0.183 0.000 1.083 67 L CA 1.745 56.648 54.840 0.105 0.000 0.752 67 L CB -1.119 40.985 42.059 0.076 0.000 0.899 67 L HN 0.451 nan 8.230 nan 0.000 0.433 68 W N -0.625 120.610 121.300 -0.109 0.000 2.381 68 W HA -0.232 4.443 4.660 0.024 0.000 0.301 68 W C 2.270 178.800 176.519 0.018 0.000 1.205 68 W CA 1.187 58.480 57.345 -0.087 0.000 1.285 68 W CB -0.339 28.999 29.460 -0.203 0.000 1.133 68 W HN 0.073 nan 8.180 nan 0.000 0.521 69 F N 0.685 120.684 119.950 0.081 0.000 2.102 69 F HA -0.176 4.363 4.527 0.020 0.000 0.298 69 F C 2.320 178.094 175.800 -0.042 0.000 1.105 69 F CA 1.378 59.242 58.000 -0.226 0.000 1.239 69 F CB -1.515 37.238 39.000 -0.412 0.000 0.991 69 F HN -0.151 nan 8.300 nan 0.000 0.474 70 I N -0.315 120.467 120.570 0.355 0.000 2.335 70 I HA -0.283 3.899 4.170 0.019 0.000 0.251 70 I C 2.186 178.429 176.117 0.209 0.000 1.129 70 I CA 1.237 62.732 61.300 0.325 0.000 1.402 70 I CB -0.382 37.793 38.000 0.292 0.000 1.069 70 I HN 0.071 nan 8.210 nan 0.000 0.424 71 R N 0.641 121.236 120.500 0.159 0.000 2.307 71 R HA 0.064 4.415 4.340 0.019 0.000 0.199 71 R C 1.420 177.789 176.300 0.115 0.000 1.000 71 R CA 0.678 56.855 56.100 0.129 0.000 1.023 71 R CB 0.006 30.378 30.300 0.121 0.000 0.908 71 R HN 0.501 nan 8.270 nan 0.000 0.473 72 G N 1.553 110.399 108.800 0.077 0.000 2.143 72 G HA2 -0.299 3.673 3.960 0.019 0.000 0.248 72 G HA3 -0.299 3.673 3.960 0.019 0.000 0.248 72 G C -0.230 174.687 174.900 0.028 0.000 0.991 72 G CA 0.011 45.172 45.100 0.101 0.000 0.689 72 G HN 0.389 nan 8.290 nan 0.000 0.522 73 E N -0.181 119.895 120.200 -0.205 0.000 2.373 73 E HA 0.510 4.872 4.350 0.019 0.000 0.263 73 E C 1.305 177.465 176.600 -0.733 0.000 1.073 73 E CA 0.495 56.676 56.400 -0.364 0.000 0.894 73 E CB 0.570 30.053 29.700 -0.362 0.000 1.008 73 E HN 0.447 nan 8.360 nan 0.000 0.420 74 T N -2.089 112.254 114.554 -0.351 0.000 3.262 74 T HA 0.051 4.413 4.350 0.019 0.000 0.300 74 T C -0.332 174.399 174.700 0.051 0.000 0.959 74 T CA -0.580 61.339 62.100 -0.301 0.000 0.936 74 T CB 0.224 69.008 68.868 -0.141 0.000 1.169 74 T HN 0.221 nan 8.240 nan 0.000 0.532 75 D N 2.425 122.962 120.400 0.228 0.000 2.347 75 D HA 0.324 4.976 4.640 0.019 0.000 0.235 75 D C 1.478 178.026 176.300 0.414 0.000 1.149 75 D CA -0.061 54.106 54.000 0.279 0.000 0.850 75 D CB 1.827 42.750 40.800 0.205 0.000 1.061 75 D HN 0.240 nan 8.370 nan 0.000 0.487 76 S N 3.450 119.298 115.700 0.247 0.000 2.481 76 S HA -0.099 4.382 4.470 0.019 0.000 0.231 76 S C 2.028 176.616 174.600 -0.020 0.000 0.996 76 S CA 0.230 58.471 58.200 0.069 0.000 0.942 76 S CB -0.310 62.949 63.200 0.099 0.000 0.768 76 S HN 0.598 nan 8.310 nan 0.000 0.520 77 L N -0.029 121.220 121.223 0.043 0.000 2.201 77 L HA 0.013 4.364 4.340 0.019 0.000 0.212 77 L C 2.577 179.431 176.870 -0.028 0.000 1.105 77 L CA 0.953 55.797 54.840 0.007 0.000 0.775 77 L CB -0.404 41.678 42.059 0.038 0.000 0.913 77 L HN 0.215 nan 8.230 nan 0.000 0.440 78 K N -0.159 120.244 120.400 0.005 0.000 2.147 78 K HA -0.118 4.214 4.320 0.019 0.000 0.205 78 K C 1.793 178.286 176.600 -0.178 0.000 1.049 78 K CA 1.079 57.357 56.287 -0.015 0.000 0.936 78 K CB -0.139 32.450 32.500 0.149 0.000 0.722 78 K HN 0.045 nan 8.250 nan 0.000 0.446 79 L N -0.223 120.795 121.223 -0.343 0.000 2.168 79 L HA 0.133 4.485 4.340 0.019 0.000 0.203 79 L C 2.167 178.842 176.870 -0.324 0.000 1.078 79 L CA 1.257 55.839 54.840 -0.431 0.000 0.780 79 L CB -0.547 41.129 42.059 -0.638 0.000 0.939 79 L HN 0.061 nan 8.230 nan 0.000 0.451 80 R N 0.171 120.505 120.500 -0.276 0.000 2.081 80 R HA -0.174 4.177 4.340 0.019 0.000 0.235 80 R C 1.962 178.133 176.300 -0.216 0.000 1.131 80 R CA 1.489 57.400 56.100 -0.314 0.000 0.960 80 R CB -0.049 30.160 30.300 -0.152 0.000 0.856 80 R HN 0.399 nan 8.270 nan 0.000 0.436 81 E N 0.040 120.165 120.200 -0.126 0.000 2.267 81 E HA -0.178 4.183 4.350 0.019 0.000 0.197 81 E C 0.766 177.320 176.600 -0.077 0.000 0.998 81 E CA 1.040 57.398 56.400 -0.070 0.000 0.830 81 E CB 0.138 29.814 29.700 -0.041 0.000 0.751 81 E HN 0.338 nan 8.360 nan 0.000 0.491 82 K N 0.248 120.572 120.400 -0.125 0.000 2.498 82 K HA 0.136 4.468 4.320 0.019 0.000 0.207 82 K C -0.211 176.330 176.600 -0.098 0.000 1.033 82 K CA -0.152 56.074 56.287 -0.102 0.000 1.138 82 K CB 0.350 32.776 32.500 -0.124 0.000 0.860 82 K HN -0.013 nan 8.250 nan 0.000 0.490 83 N N 1.225 119.842 118.700 -0.138 0.000 2.776 83 N HA -0.160 4.592 4.740 0.019 0.000 0.249 83 N C -1.238 174.191 175.510 -0.135 0.000 1.111 83 N CA 0.481 53.485 53.050 -0.076 0.000 0.711 83 N CB -0.905 37.650 38.487 0.114 0.000 1.065 83 N HN 0.269 nan 8.380 nan 0.000 0.556 84 I N 0.121 120.469 120.570 -0.371 0.000 2.382 84 I HA 0.196 4.378 4.170 0.019 0.000 0.285 84 I C 0.320 176.182 176.117 -0.425 0.000 1.007 84 I CA -0.569 60.585 61.300 -0.244 0.000 1.142 84 I CB 1.121 38.976 38.000 -0.242 0.000 1.289 84 I HN 0.188 nan 8.210 nan 0.000 0.453 85 H N 5.347 124.379 119.070 -0.063 0.000 2.594 85 H HA 0.162 4.730 4.556 0.020 0.000 0.279 85 H C 1.924 177.197 175.328 -0.092 0.000 1.042 85 H CA -0.108 55.903 56.048 -0.061 0.000 1.177 85 H CB 0.300 30.032 29.762 -0.050 0.000 1.524 85 H HN 0.692 nan 8.280 nan 0.000 0.537 86 I N -2.038 118.475 120.570 -0.094 0.000 2.335 86 I HA -0.219 3.963 4.170 0.019 0.000 0.251 86 I C 1.086 177.027 176.117 -0.292 0.000 1.129 86 I CA 1.609 62.757 61.300 -0.253 0.000 1.402 86 I CB -0.153 37.586 38.000 -0.435 0.000 1.069 86 I HN 0.164 nan 8.210 nan 0.000 0.424 87 W N 1.499 122.740 121.300 -0.099 0.000 3.211 87 W HA 0.101 4.774 4.660 0.021 0.000 0.292 87 W C 1.800 178.304 176.519 -0.025 0.000 1.268 87 W CA -0.271 57.044 57.345 -0.050 0.000 1.702 87 W CB 0.052 29.474 29.460 -0.062 0.000 1.092 87 W HN 0.101 nan 8.180 nan 0.000 0.643 88 D N 0.597 121.098 120.400 0.168 0.000 2.123 88 D HA -0.211 4.441 4.640 0.019 0.000 0.196 88 D C 2.240 178.604 176.300 0.106 0.000 0.992 88 D CA 1.912 55.994 54.000 0.136 0.000 0.833 88 D CB -0.704 40.176 40.800 0.135 0.000 0.954 88 D HN 0.118 nan 8.370 nan 0.000 0.455 89 A N 0.659 123.506 122.820 0.045 0.000 1.873 89 A HA -0.178 4.154 4.320 0.019 0.000 0.215 89 A C 1.971 179.527 177.584 -0.047 0.000 1.186 89 A CA 1.603 53.634 52.037 -0.011 0.000 0.616 89 A CB -0.752 18.196 19.000 -0.087 0.000 0.823 89 A HN 0.177 nan 8.150 nan 0.000 0.442 90 N N -0.456 118.204 118.700 -0.066 0.000 2.512 90 N HA 0.043 4.795 4.740 0.019 0.000 0.183 90 N C 1.342 176.996 175.510 0.240 0.000 1.073 90 N CA 0.891 53.866 53.050 -0.125 0.000 0.911 90 N CB -0.045 38.467 38.487 0.042 0.000 0.964 90 N HN 0.466 nan 8.380 nan 0.000 0.447 91 G N -0.661 108.280 108.800 0.235 0.000 3.126 91 G HA2 0.002 3.974 3.960 0.019 0.000 0.224 91 G HA3 0.002 3.974 3.960 0.019 0.000 0.224 91 G C 0.171 175.181 174.900 0.183 0.000 1.142 91 G CA -0.241 44.991 45.100 0.219 0.000 0.759 91 G HN 0.307 nan 8.290 nan 0.000 0.550 92 S N -0.136 115.677 115.700 0.187 0.000 2.576 92 S HA 0.254 4.735 4.470 0.019 0.000 0.276 92 S C 1.461 176.152 174.600 0.151 0.000 1.339 92 S CA -0.293 57.999 58.200 0.152 0.000 1.039 92 S CB 2.066 65.349 63.200 0.137 0.000 0.902 92 S HN 0.230 nan 8.310 nan 0.000 0.516 93 R N 1.556 122.117 120.500 0.102 0.000 2.096 93 R HA -0.213 4.139 4.340 0.019 0.000 0.240 93 R C 2.170 178.513 176.300 0.072 0.000 1.139 93 R CA 2.454 58.598 56.100 0.074 0.000 0.952 93 R CB -0.948 29.384 30.300 0.053 0.000 0.854 93 R HN 0.947 nan 8.270 nan 0.000 0.436 94 E N -1.286 118.964 120.200 0.085 0.000 2.058 94 E HA -0.275 4.087 4.350 0.019 0.000 0.194 94 E C 1.820 178.474 176.600 0.089 0.000 0.997 94 E CA 1.488 57.934 56.400 0.077 0.000 0.801 94 E CB -0.395 29.355 29.700 0.085 0.000 0.746 94 E HN 0.528 nan 8.360 nan 0.000 0.450 95 Y N 0.713 121.036 120.300 0.039 0.000 2.145 95 Y HA -0.212 4.349 4.550 0.019 0.000 0.286 95 Y C 2.005 177.929 175.900 0.041 0.000 1.145 95 Y CA 1.384 59.511 58.100 0.044 0.000 1.148 95 Y CB -0.374 38.123 38.460 0.061 0.000 0.981 95 Y HN 0.093 nan 8.280 nan 0.000 0.507 96 L N 0.523 121.757 121.223 0.019 0.000 2.013 96 L HA -0.267 4.084 4.340 0.019 0.000 0.212 96 L C 2.069 178.867 176.870 -0.120 0.000 1.073 96 L CA 2.055 56.863 54.840 -0.052 0.000 0.753 96 L CB -1.214 40.873 42.059 0.047 0.000 0.890 96 L HN 0.213 nan 8.230 nan 0.000 0.432 97 D N -1.202 119.154 120.400 -0.073 0.000 2.144 97 D HA -0.133 4.518 4.640 0.019 0.000 0.199 97 D C 2.363 178.598 176.300 -0.109 0.000 0.984 97 D CA 1.396 55.355 54.000 -0.068 0.000 0.834 97 D CB -0.159 40.623 40.800 -0.030 0.000 0.955 97 D HN 0.429 nan 8.370 nan 0.000 0.465 98 S N 0.465 116.067 115.700 -0.164 0.000 2.469 98 S HA -0.126 4.355 4.470 0.019 0.000 0.238 98 S C 1.758 176.227 174.600 -0.219 0.000 0.998 98 S CA 0.531 58.625 58.200 -0.177 0.000 0.957 98 S CB -0.654 62.434 63.200 -0.187 0.000 0.764 98 S HN 0.525 nan 8.310 nan 0.000 0.514 99 I N -3.438 116.962 120.570 -0.282 0.000 3.927 99 I HA 0.640 4.822 4.170 0.019 0.000 0.332 99 I C 1.191 177.231 176.117 -0.128 0.000 1.485 99 I CA -0.114 61.057 61.300 -0.214 0.000 1.131 99 I CB -0.174 37.662 38.000 -0.274 0.000 1.092 99 I HN 0.275 nan 8.210 nan 0.000 0.410 100 G N 2.258 110.995 108.800 -0.106 0.000 2.143 100 G HA2 -0.249 3.723 3.960 0.019 0.000 0.249 100 G HA3 -0.249 3.723 3.960 0.019 0.000 0.249 100 G C 0.158 175.024 174.900 -0.057 0.000 0.981 100 G CA 0.157 45.217 45.100 -0.068 0.000 0.665 100 G HN 0.434 nan 8.290 nan 0.000 0.528 101 L N 2.293 123.478 121.223 -0.064 0.000 2.719 101 L HA 0.251 4.603 4.340 0.019 0.000 0.236 101 L C 2.173 179.029 176.870 -0.024 0.000 1.285 101 L CA 0.331 55.147 54.840 -0.040 0.000 1.222 101 L CB -0.086 41.951 42.059 -0.036 0.000 1.493 101 L HN 0.375 nan 8.230 nan 0.000 0.415 102 T N -3.620 110.920 114.554 -0.023 0.000 3.007 102 T HA -0.127 4.234 4.350 0.019 0.000 0.270 102 T C 1.390 176.087 174.700 -0.004 0.000 1.107 102 T CA 0.865 62.956 62.100 -0.014 0.000 1.118 102 T CB -0.048 68.811 68.868 -0.015 0.000 0.889 102 T HN 0.323 nan 8.240 nan 0.000 0.506 103 K N -0.010 120.388 120.400 -0.004 0.000 2.399 103 K HA 0.336 4.668 4.320 0.019 0.000 0.204 103 K C 0.372 176.977 176.600 0.008 0.000 1.023 103 K CA -0.458 55.830 56.287 0.001 0.000 1.127 103 K CB 0.565 33.063 32.500 -0.003 0.000 0.856 103 K HN 0.061 nan 8.250 nan 0.000 0.514 104 R N 1.928 122.436 120.500 0.014 0.000 2.265 104 R HA 0.097 4.448 4.340 0.019 0.000 0.314 104 R C -0.267 176.054 176.300 0.033 0.000 1.053 104 R CA -0.137 55.980 56.100 0.028 0.000 0.931 104 R CB 0.481 30.799 30.300 0.031 0.000 1.024 104 R HN -0.045 nan 8.270 nan 0.000 0.457 105 Q N 2.153 121.975 119.800 0.036 0.000 2.392 105 Q HA -0.017 4.335 4.340 0.019 0.000 0.262 105 Q C -0.413 175.619 176.000 0.053 0.000 1.003 105 Q CA 0.230 56.056 55.803 0.037 0.000 0.888 105 Q CB 0.638 29.395 28.738 0.032 0.000 1.260 105 Q HN 0.676 nan 8.270 nan 0.000 0.435 106 E N -0.278 119.955 120.200 0.055 0.000 2.452 106 E HA 0.134 4.495 4.350 0.019 0.000 0.261 106 E C 0.657 177.304 176.600 0.078 0.000 0.987 106 E CA 0.884 57.327 56.400 0.071 0.000 0.926 106 E CB 0.034 29.773 29.700 0.065 0.000 0.934 106 E HN 0.762 nan 8.360 nan 0.000 0.452 107 G N 4.197 113.056 108.800 0.098 0.000 2.241 107 G HA2 -0.273 3.699 3.960 0.019 0.000 0.244 107 G HA3 -0.273 3.699 3.960 0.019 0.000 0.244 107 G C 0.144 175.107 174.900 0.105 0.000 0.998 107 G CA 0.203 45.366 45.100 0.104 0.000 0.621 107 G HN 0.696 nan 8.290 nan 0.000 0.519 108 D N 1.375 121.831 120.400 0.093 0.000 2.435 108 D HA 0.380 5.032 4.640 0.019 0.000 0.230 108 D C 1.906 178.241 176.300 0.058 0.000 1.215 108 D CA -0.296 53.761 54.000 0.094 0.000 0.947 108 D CB -0.077 40.784 40.800 0.101 0.000 1.048 108 D HN 0.336 nan 8.370 nan 0.000 0.512 109 L N 2.707 123.939 121.223 0.014 0.000 2.549 109 L HA 0.119 4.470 4.340 0.019 0.000 0.229 109 L C 1.599 178.352 176.870 -0.196 0.000 1.158 109 L CA 0.416 55.218 54.840 -0.064 0.000 0.842 109 L CB -0.797 41.163 42.059 -0.166 0.000 0.952 109 L HN 0.586 nan 8.230 nan 0.000 0.452 110 G N 0.438 109.071 108.800 -0.278 0.000 2.627 110 G HA2 -0.183 3.788 3.960 0.019 0.000 0.214 110 G HA3 -0.183 3.788 3.960 0.019 0.000 0.214 110 G C -2.658 171.516 174.900 -1.209 0.000 1.331 110 G CA -0.465 44.200 45.100 -0.725 0.000 0.891 110 G HN 0.009 nan 8.290 nan 0.000 0.539 111 P HA 0.328 nan 4.420 nan 0.000 0.225 111 P C 0.748 177.700 177.300 -0.580 0.000 1.813 111 P CA -0.111 62.241 63.100 -1.248 0.000 1.013 111 P CB -0.864 30.034 31.700 -1.337 0.000 1.961 112 I N -2.445 117.830 120.570 -0.492 0.000 3.747 112 I HA 0.218 4.400 4.170 0.019 0.000 0.250 112 I C 1.645 177.523 176.117 -0.398 0.000 1.364 112 I CA -0.979 60.043 61.300 -0.463 0.000 0.808 112 I CB -0.470 37.264 38.000 -0.443 0.000 1.706 112 I HN -0.093 nan 8.210 nan 0.000 0.795 113 Y N 1.415 121.458 120.300 -0.429 0.000 1.980 113 Y HA -0.309 4.253 4.550 0.019 0.000 0.249 113 Y C 2.701 178.059 175.900 -0.904 0.000 1.215 113 Y CA 2.496 60.112 58.100 -0.807 0.000 1.075 113 Y CB -1.755 35.861 38.460 -1.406 0.000 0.894 113 Y HN 0.744 nan 8.280 nan 0.000 0.503 114 G N -1.112 107.372 108.800 -0.526 0.000 2.476 114 G HA2 -0.340 3.632 3.960 0.019 0.000 0.218 114 G HA3 -0.340 3.632 3.960 0.019 0.000 0.218 114 G C 1.619 176.479 174.900 -0.067 0.000 1.164 114 G CA 1.100 46.011 45.100 -0.314 0.000 0.768 114 G HN 0.464 nan 8.290 nan 0.000 0.560 115 F N 1.094 120.931 119.950 -0.188 0.000 2.171 115 F HA -0.055 4.487 4.527 0.025 0.000 0.300 115 F C 2.864 178.649 175.800 -0.024 0.000 1.090 115 F CA 1.786 59.747 58.000 -0.064 0.000 1.293 115 F CB 0.055 38.950 39.000 -0.176 0.000 1.013 115 F HN 0.077 nan 8.300 nan 0.000 0.486 116 Q N -0.455 119.364 119.800 0.033 0.000 2.083 116 Q HA -0.178 4.174 4.340 0.019 0.000 0.198 116 Q C 2.095 178.272 176.000 0.295 0.000 0.969 116 Q CA 1.440 57.282 55.803 0.065 0.000 0.838 116 Q CB -1.018 27.793 28.738 0.121 0.000 0.900 116 Q HN 0.527 nan 8.270 nan 0.000 0.436 117 W N 1.370 122.699 121.300 0.049 0.000 2.338 117 W HA -0.117 4.552 4.660 0.016 0.000 0.304 117 W C 2.030 178.521 176.519 -0.047 0.000 1.212 117 W CA 0.836 58.214 57.345 0.056 0.000 1.264 117 W CB -0.302 29.194 29.460 0.060 0.000 1.142 117 W HN 0.141 nan 8.180 nan 0.000 0.512 118 R N -1.758 118.774 120.500 0.053 0.000 2.237 118 R HA 0.065 4.417 4.340 0.019 0.000 0.195 118 R C 0.345 176.202 176.300 -0.738 0.000 0.956 118 R CA 0.784 56.687 56.100 -0.328 0.000 1.029 118 R CB -0.468 29.575 30.300 -0.428 0.000 0.972 118 R HN 0.294 nan 8.270 nan 0.000 0.493 119 H N -1.232 117.676 119.070 -0.270 0.000 2.907 119 H HA 0.133 4.697 4.556 0.014 0.000 0.233 119 H C -0.699 174.383 175.328 -0.410 0.000 1.285 119 H CA -0.889 54.904 56.048 -0.425 0.000 0.981 119 H CB -0.357 28.909 29.762 -0.827 0.000 2.255 119 H HN -0.075 nan 8.280 nan 0.000 0.601 120 F N 2.218 122.057 119.950 -0.186 0.000 2.580 120 F HA 0.198 4.732 4.527 0.012 0.000 0.398 120 F C 1.528 177.304 175.800 -0.041 0.000 1.023 120 F CA 2.249 60.200 58.000 -0.081 0.000 1.188 120 F CB 0.373 39.372 39.000 -0.001 0.000 1.005 120 F HN 0.604 nan 8.300 nan 0.000 0.546 121 G N 3.206 111.945 108.800 -0.101 0.000 2.234 121 G HA2 -0.132 3.840 3.960 0.019 0.000 0.235 121 G HA3 -0.132 3.840 3.960 0.019 0.000 0.235 121 G C 0.306 175.240 174.900 0.057 0.000 0.997 121 G CA -0.084 45.059 45.100 0.071 0.000 0.623 121 G HN 1.283 nan 8.290 nan 0.000 0.514 122 A N 0.385 123.222 122.820 0.029 0.000 2.425 122 A HA 0.548 4.880 4.320 0.019 0.000 0.242 122 A C 0.539 178.253 177.584 0.216 0.000 1.077 122 A CA 0.747 52.844 52.037 0.100 0.000 0.781 122 A CB 0.294 19.292 19.000 -0.004 0.000 1.020 122 A HN 0.656 nan 8.150 nan 0.000 0.494 123 E N 0.923 121.231 120.200 0.180 0.000 2.217 123 E HA 0.158 4.519 4.350 0.019 0.000 0.279 123 E C -1.238 175.471 176.600 0.182 0.000 1.068 123 E CA -0.186 56.303 56.400 0.148 0.000 0.882 123 E CB 0.244 30.004 29.700 0.100 0.000 1.039 123 E HN 0.553 nan 8.360 nan 0.000 0.418 124 Y N 5.200 125.444 120.300 -0.094 0.000 2.425 124 Y HA 0.094 4.654 4.550 0.017 0.000 0.331 124 Y C 0.457 176.319 175.900 -0.062 0.000 1.157 124 Y CA 0.394 58.310 58.100 -0.306 0.000 1.372 124 Y CB 0.556 38.615 38.460 -0.667 0.000 1.253 124 Y HN 0.574 nan 8.280 nan 0.000 0.536 125 I N 2.331 122.606 120.570 -0.491 0.000 3.523 125 I HA 0.133 4.315 4.170 0.019 0.000 0.244 125 I C -0.524 175.285 176.117 -0.514 0.000 1.110 125 I CA 0.176 61.282 61.300 -0.323 0.000 1.517 125 I CB 0.376 38.260 38.000 -0.194 0.000 1.505 125 I HN 0.658 nan 8.210 nan 0.000 0.460 126 D N -1.058 118.929 120.400 -0.688 0.000 2.692 126 D HA 0.071 4.723 4.640 0.019 0.000 0.303 126 D C 0.054 176.137 176.300 -0.363 0.000 1.278 126 D CA -0.589 53.142 54.000 -0.449 0.000 0.852 126 D CB 1.063 41.762 40.800 -0.169 0.000 1.375 126 D HN 0.256 nan 8.370 nan 0.000 0.453 127 C N -1.332 117.946 119.300 -0.037 0.000 2.551 127 C HA 0.435 4.907 4.460 0.019 0.000 0.284 127 C C 0.922 175.924 174.990 0.019 0.000 1.329 127 C CA -0.460 58.606 59.018 0.080 0.000 1.683 127 C CB -1.561 26.262 27.740 0.139 0.000 1.730 127 C HN 0.468 nan 8.230 nan 0.000 0.591 128 K N 0.811 121.169 120.400 -0.069 0.000 2.402 128 K HA 0.102 4.433 4.320 0.019 0.000 0.204 128 K C 0.815 177.311 176.600 -0.173 0.000 1.056 128 K CA 0.234 56.473 56.287 -0.080 0.000 1.069 128 K CB 0.689 33.148 32.500 -0.068 0.000 0.888 128 K HN 0.547 nan 8.250 nan 0.000 0.546 129 T N 0.034 114.397 114.554 -0.319 0.000 2.882 129 T HA 0.163 4.525 4.350 0.019 0.000 0.287 129 T C -0.144 174.136 174.700 -0.699 0.000 0.992 129 T CA -0.729 61.050 62.100 -0.536 0.000 1.076 129 T CB 0.919 69.382 68.868 -0.674 0.000 0.961 129 T HN -0.090 nan 8.240 nan 0.000 0.490 130 N N 3.097 121.507 118.700 -0.483 0.000 2.402 130 N HA 0.129 4.880 4.740 0.019 0.000 0.252 130 N C -0.513 174.746 175.510 -0.418 0.000 1.118 130 N CA -0.384 52.468 53.050 -0.329 0.000 0.945 130 N CB -0.074 38.316 38.487 -0.161 0.000 1.147 130 N HN 0.686 nan 8.380 nan 0.000 0.495 131 Y N 2.894 123.079 120.300 -0.192 0.000 2.470 131 Y HA 0.269 4.828 4.550 0.015 0.000 0.284 131 Y C 1.197 176.928 175.900 -0.282 0.000 1.188 131 Y CA -0.539 57.340 58.100 -0.370 0.000 1.269 131 Y CB -0.236 37.736 38.460 -0.813 0.000 1.094 131 Y HN 0.506 nan 8.280 nan 0.000 0.518 132 I N 0.480 121.081 120.570 0.051 0.000 2.906 132 I HA -0.040 4.141 4.170 0.019 0.000 0.302 132 I C 1.425 177.626 176.117 0.139 0.000 1.220 132 I CA 1.609 63.010 61.300 0.170 0.000 1.441 132 I CB 0.267 38.328 38.000 0.102 0.000 1.336 132 I HN 0.616 nan 8.210 nan 0.000 0.565 133 G N 4.801 113.710 108.800 0.182 0.000 2.205 133 G HA2 -0.283 3.689 3.960 0.019 0.000 0.261 133 G HA3 -0.283 3.689 3.960 0.019 0.000 0.261 133 G C 0.167 175.149 174.900 0.136 0.000 0.980 133 G CA 0.162 45.338 45.100 0.127 0.000 0.632 133 G HN 0.665 nan 8.290 nan 0.000 0.533 134 Q N -0.007 119.905 119.800 0.186 0.000 2.245 134 Q HA 0.538 4.889 4.340 0.019 0.000 0.256 134 Q C 0.804 176.908 176.000 0.172 0.000 0.942 134 Q CA -0.006 55.887 55.803 0.149 0.000 0.896 134 Q CB 1.768 30.585 28.738 0.132 0.000 1.272 134 Q HN 1.555 nan 8.270 nan 0.000 0.442 135 G N 0.195 109.059 108.800 0.106 0.000 2.796 135 G HA2 -0.222 3.750 3.960 0.019 0.000 0.226 135 G HA3 -0.222 3.750 3.960 0.019 0.000 0.226 135 G C -0.760 174.189 174.900 0.082 0.000 1.381 135 G CA -0.348 44.804 45.100 0.087 0.000 0.867 135 G HN 0.894 nan 8.290 nan 0.000 0.552 136 V N -0.748 119.220 119.914 0.090 0.000 2.427 136 V HA 0.673 4.805 4.120 0.019 0.000 0.286 136 V C 0.047 176.148 176.094 0.013 0.000 1.034 136 V CA -0.023 62.309 62.300 0.052 0.000 0.893 136 V CB 1.797 33.647 31.823 0.045 0.000 0.982 136 V HN 0.909 nan 8.190 nan 0.000 0.452 137 D N 4.557 124.942 120.400 -0.026 0.000 2.483 137 D HA 0.215 4.866 4.640 0.019 0.000 0.220 137 D C 1.094 177.384 176.300 -0.017 0.000 1.173 137 D CA 0.306 54.270 54.000 -0.059 0.000 0.964 137 D CB 1.202 41.961 40.800 -0.069 0.000 1.046 137 D HN 0.791 nan 8.370 nan 0.000 0.517 138 Q N 1.603 121.409 119.800 0.010 0.000 2.084 138 Q HA -0.179 4.173 4.340 0.019 0.000 0.202 138 Q C 1.756 177.746 176.000 -0.016 0.000 0.978 138 Q CA 0.907 56.713 55.803 0.004 0.000 0.844 138 Q CB 0.153 28.907 28.738 0.026 0.000 0.898 138 Q HN 0.419 nan 8.270 nan 0.000 0.426 139 L N 0.691 121.903 121.223 -0.019 0.000 2.017 139 L HA -0.128 4.224 4.340 0.019 0.000 0.208 139 L C 2.168 179.018 176.870 -0.034 0.000 1.073 139 L CA 2.114 56.929 54.840 -0.041 0.000 0.745 139 L CB -0.822 41.238 42.059 0.002 0.000 0.894 139 L HN 0.131 nan 8.230 nan 0.000 0.432 140 A N -0.579 122.230 122.820 -0.017 0.000 1.898 140 A HA -0.201 4.131 4.320 0.019 0.000 0.216 140 A C 2.081 179.650 177.584 -0.025 0.000 1.181 140 A CA 1.716 53.743 52.037 -0.016 0.000 0.620 140 A CB -0.785 18.210 19.000 -0.009 0.000 0.819 140 A HN 0.578 nan 8.150 nan 0.000 0.442 141 N N 0.255 118.942 118.700 -0.022 0.000 2.104 141 N HA -0.124 4.628 4.740 0.019 0.000 0.190 141 N C 1.602 177.095 175.510 -0.029 0.000 1.024 141 N CA 1.558 54.595 53.050 -0.021 0.000 0.853 141 N CB -0.481 37.997 38.487 -0.015 0.000 1.008 141 N HN 0.578 nan 8.380 nan 0.000 0.424 142 I N 0.740 121.289 120.570 -0.034 0.000 2.179 142 I HA -0.230 3.951 4.170 0.019 0.000 0.242 142 I C 1.793 177.859 176.117 -0.085 0.000 1.088 142 I CA 0.682 61.954 61.300 -0.046 0.000 1.357 142 I CB -0.161 37.806 38.000 -0.055 0.000 1.051 142 I HN 0.044 nan 8.210 nan 0.000 0.409 143 I N 0.511 121.026 120.570 -0.092 0.000 2.127 143 I HA -0.332 3.849 4.170 0.019 0.000 0.241 143 I C 2.617 178.692 176.117 -0.069 0.000 1.075 143 I CA 1.733 62.979 61.300 -0.089 0.000 1.334 143 I CB -1.507 36.458 38.000 -0.058 0.000 1.040 143 I HN 0.339 nan 8.210 nan 0.000 0.405 144 Q N 1.421 121.190 119.800 -0.051 0.000 2.096 144 Q HA -0.205 4.146 4.340 0.019 0.000 0.204 144 Q C 2.176 178.145 176.000 -0.053 0.000 0.982 144 Q CA 1.886 57.662 55.803 -0.044 0.000 0.850 144 Q CB -0.147 28.572 28.738 -0.031 0.000 0.901 144 Q HN 0.390 nan 8.270 nan 0.000 0.422 145 K N -0.320 120.049 120.400 -0.052 0.000 2.057 145 K HA -0.056 4.276 4.320 0.019 0.000 0.206 145 K C 2.122 178.671 176.600 -0.085 0.000 1.050 145 K CA 1.355 57.608 56.287 -0.057 0.000 0.935 145 K CB -0.186 32.291 32.500 -0.039 0.000 0.715 145 K HN 0.284 nan 8.250 nan 0.000 0.439 146 I N 0.951 121.466 120.570 -0.093 0.000 2.208 146 I HA -0.330 3.852 4.170 0.019 0.000 0.245 146 I C 2.242 178.279 176.117 -0.132 0.000 1.097 146 I CA 1.463 62.690 61.300 -0.122 0.000 1.363 146 I CB -0.207 37.719 38.000 -0.123 0.000 1.051 146 I HN 0.177 nan 8.210 nan 0.000 0.413 147 R N -0.506 119.933 120.500 -0.102 0.000 2.148 147 R HA -0.064 4.287 4.340 0.019 0.000 0.223 147 R C 2.154 178.398 176.300 -0.093 0.000 1.088 147 R CA 1.496 57.541 56.100 -0.092 0.000 0.985 147 R CB -0.295 29.964 30.300 -0.069 0.000 0.880 147 R HN 0.317 nan 8.270 nan 0.000 0.451 148 T N -0.615 113.886 114.554 -0.088 0.000 2.953 148 T HA 0.078 4.439 4.350 0.019 0.000 0.247 148 T C 0.521 175.164 174.700 -0.095 0.000 1.029 148 T CA 0.728 62.782 62.100 -0.077 0.000 1.144 148 T CB 0.353 69.188 68.868 -0.055 0.000 0.870 148 T HN 0.013 nan 8.240 nan 0.000 0.446 149 S N 1.672 117.302 115.700 -0.117 0.000 2.293 149 S HA 0.249 4.730 4.470 0.019 0.000 0.154 149 S C -2.157 172.316 174.600 -0.212 0.000 1.602 149 S CA -0.851 57.268 58.200 -0.136 0.000 1.260 149 S CB 1.651 64.811 63.200 -0.066 0.000 1.270 149 S HN 0.239 nan 8.310 nan 0.000 0.416 150 P HA -0.135 nan 4.420 nan 0.000 0.221 150 P C 0.408 177.425 177.300 -0.471 0.000 1.145 150 P CA 1.160 63.980 63.100 -0.467 0.000 0.795 150 P CB -0.161 31.170 31.700 -0.615 0.000 0.775 151 Y N -0.451 119.780 120.300 -0.114 0.000 2.461 151 Y HA 0.112 4.675 4.550 0.020 0.000 0.277 151 Y C 1.314 177.147 175.900 -0.110 0.000 1.182 151 Y CA -0.906 57.096 58.100 -0.164 0.000 1.276 151 Y CB -0.256 38.125 38.460 -0.130 0.000 1.087 151 Y HN -0.004 nan 8.280 nan 0.000 0.519 152 D N 1.727 122.125 120.400 -0.004 0.000 2.472 152 D HA -0.067 4.584 4.640 0.019 0.000 0.237 152 D C 0.543 176.867 176.300 0.040 0.000 1.141 152 D CA 0.290 54.299 54.000 0.015 0.000 0.875 152 D CB 0.842 41.637 40.800 -0.009 0.000 1.192 152 D HN 0.336 nan 8.370 nan 0.000 0.450 153 R N 2.488 123.022 120.500 0.057 0.000 2.426 153 R HA 0.133 4.485 4.340 0.019 0.000 0.263 153 R C 0.517 176.863 176.300 0.077 0.000 0.961 153 R CA 0.022 56.173 56.100 0.085 0.000 1.086 153 R CB 0.543 30.890 30.300 0.079 0.000 1.186 153 R HN 0.244 nan 8.270 nan 0.000 0.537 154 R N 0.668 121.205 120.500 0.062 0.000 2.700 154 R HA 0.234 4.586 4.340 0.019 0.000 0.399 154 R C -0.279 176.064 176.300 0.072 0.000 1.115 154 R CA -0.181 55.950 56.100 0.051 0.000 1.058 154 R CB 0.589 30.901 30.300 0.021 0.000 1.389 154 R HN 0.015 nan 8.270 nan 0.000 0.582 155 L N 2.414 123.707 121.223 0.116 0.000 2.437 155 L HA 0.250 4.602 4.340 0.019 0.000 0.243 155 L C -0.304 176.700 176.870 0.223 0.000 1.346 155 L CA -0.022 54.920 54.840 0.171 0.000 1.233 155 L CB -0.216 41.979 42.059 0.226 0.000 1.436 155 L HN 0.074 nan 8.230 nan 0.000 0.416 156 I N 2.173 122.837 120.570 0.157 0.000 2.392 156 I HA 0.311 4.493 4.170 0.019 0.000 0.295 156 I C -0.201 176.003 176.117 0.144 0.000 0.985 156 I CA -0.718 60.687 61.300 0.176 0.000 1.221 156 I CB 1.847 39.917 38.000 0.117 0.000 1.366 156 I HN 0.158 nan 8.210 nan 0.000 0.467 157 L N 5.919 127.236 121.223 0.157 0.000 2.342 157 L HA 0.553 4.905 4.340 0.019 0.000 0.276 157 L C -0.388 176.585 176.870 0.171 0.000 0.997 157 L CA 0.163 55.021 54.840 0.029 0.000 0.838 157 L CB 1.423 43.398 42.059 -0.139 0.000 1.224 157 L HN 0.642 nan 8.230 nan 0.000 0.416 158 S N 3.229 119.078 115.700 0.248 0.000 2.538 158 S HA 0.829 5.311 4.470 0.019 0.000 0.288 158 S C 0.353 175.328 174.600 0.624 0.000 1.108 158 S CA 0.090 58.562 58.200 0.453 0.000 0.971 158 S CB 1.798 65.197 63.200 0.331 0.000 1.041 158 S HN 0.852 nan 8.310 nan 0.000 0.483 159 A N 4.039 127.262 122.820 0.671 0.000 2.390 159 A HA 0.279 4.611 4.320 0.019 0.000 0.232 159 A C 0.323 178.126 177.584 0.365 0.000 1.233 159 A CA -0.495 51.842 52.037 0.499 0.000 0.907 159 A CB 0.020 19.223 19.000 0.339 0.000 0.967 159 A HN 0.838 nan 8.150 nan 0.000 0.512 160 W N 2.216 123.700 121.300 0.306 0.000 2.585 160 W HA 0.289 4.960 4.660 0.019 0.000 0.337 160 W C -0.833 175.855 176.519 0.283 0.000 1.226 160 W CA -0.273 57.202 57.345 0.217 0.000 1.463 160 W CB 0.325 29.902 29.460 0.196 0.000 1.458 160 W HN 0.243 nan 8.180 nan 0.000 0.458 161 N N 7.524 126.040 118.700 -0.307 0.000 2.626 161 N HA 0.239 4.991 4.740 0.019 0.000 0.249 161 N C -1.997 173.252 175.510 -0.436 0.000 1.021 161 N CA -2.069 50.838 53.050 -0.239 0.000 0.886 161 N CB 1.745 39.897 38.487 -0.559 0.000 1.149 161 N HN 0.064 nan 8.380 nan 0.000 0.517 162 P HA -0.087 nan 4.420 nan 0.000 0.217 162 P C 0.833 178.028 177.300 -0.175 0.000 1.148 162 P CA 1.182 64.141 63.100 -0.235 0.000 0.828 162 P CB 0.337 32.037 31.700 0.000 0.000 0.783 163 A N -0.820 121.923 122.820 -0.128 0.000 2.067 163 A HA -0.151 4.180 4.320 0.019 0.000 0.219 163 A C 1.582 179.074 177.584 -0.155 0.000 1.158 163 A CA 1.746 53.720 52.037 -0.105 0.000 0.661 163 A CB -0.817 18.147 19.000 -0.061 0.000 0.801 163 A HN 0.084 nan 8.150 nan 0.000 0.452 164 D N -1.377 118.880 120.400 -0.239 0.000 2.441 164 D HA 0.134 4.786 4.640 0.019 0.000 0.210 164 D C 1.343 177.462 176.300 -0.301 0.000 1.102 164 D CA -0.143 53.694 54.000 -0.272 0.000 0.840 164 D CB 0.226 40.827 40.800 -0.331 0.000 0.990 164 D HN 0.163 nan 8.370 nan 0.000 0.505 165 L N 1.378 122.408 121.223 -0.322 0.000 2.043 165 L HA -0.164 4.187 4.340 0.019 0.000 0.212 165 L C 2.070 178.818 176.870 -0.203 0.000 1.075 165 L CA 1.626 56.276 54.840 -0.318 0.000 0.752 165 L CB -0.544 41.314 42.059 -0.335 0.000 0.891 165 L HN 0.048 nan 8.230 nan 0.000 0.432 166 E N -0.453 119.653 120.200 -0.157 0.000 2.338 166 E HA -0.182 4.180 4.350 0.019 0.000 0.197 166 E C 1.895 178.422 176.600 -0.122 0.000 1.007 166 E CA 0.702 57.036 56.400 -0.111 0.000 0.849 166 E CB -0.051 29.599 29.700 -0.084 0.000 0.774 166 E HN 0.543 nan 8.360 nan 0.000 0.506 167 K N -0.259 120.039 120.400 -0.171 0.000 2.393 167 K HA 0.177 4.509 4.320 0.019 0.000 0.193 167 K C 0.849 177.304 176.600 -0.241 0.000 1.026 167 K CA 0.032 56.203 56.287 -0.193 0.000 1.064 167 K CB 0.314 32.671 32.500 -0.238 0.000 0.833 167 K HN 0.045 nan 8.250 nan 0.000 0.521 168 M N 0.064 119.524 119.600 -0.233 0.000 2.249 168 M HA 0.184 4.676 4.480 0.019 0.000 0.351 168 M C 1.087 177.345 176.300 -0.070 0.000 1.180 168 M CA -0.289 54.879 55.300 -0.220 0.000 1.127 168 M CB 1.511 33.962 32.600 -0.249 0.000 1.546 168 M HN 0.015 nan 8.290 nan 0.000 0.461 169 A N 3.500 126.320 122.820 -0.000 0.000 2.014 169 A HA 0.189 4.520 4.320 0.019 0.000 0.218 169 A C 0.719 178.485 177.584 0.303 0.000 1.163 169 A CA 1.032 53.187 52.037 0.196 0.000 0.652 169 A CB 0.201 19.348 19.000 0.245 0.000 0.808 169 A HN 0.723 nan 8.150 nan 0.000 0.449 170 L N -0.344 121.002 121.223 0.206 0.000 2.562 170 L HA 0.352 4.704 4.340 0.019 0.000 0.266 170 L C -3.052 173.886 176.870 0.114 0.000 0.949 170 L CA -2.039 52.948 54.840 0.245 0.000 0.879 170 L CB 2.613 44.915 42.059 0.405 0.000 1.278 170 L HN -0.040 nan 8.230 nan 0.000 0.404 171 P HA 0.198 nan 4.420 nan 0.000 0.271 171 P C -2.522 174.851 177.300 0.122 0.000 1.218 171 P CA -0.929 62.174 63.100 0.005 0.000 0.780 171 P CB 0.097 31.849 31.700 0.087 0.000 0.901 172 P HA -0.033 nan 4.420 nan 0.000 0.262 172 P C 0.200 177.737 177.300 0.395 0.000 1.182 172 P CA 0.374 63.466 63.100 -0.013 0.000 0.761 172 P CB 0.152 31.782 31.700 -0.117 0.000 0.795 173 C N 1.723 121.293 119.300 0.450 0.000 2.602 173 C HA -0.020 4.451 4.460 0.019 0.000 0.282 173 C C 1.142 176.405 174.990 0.456 0.000 1.313 173 C CA 0.451 59.733 59.018 0.440 0.000 1.699 173 C CB -1.772 26.242 27.740 0.456 0.000 2.124 173 C HN 0.684 nan 8.230 nan 0.000 0.509 174 H N 0.029 119.414 119.070 0.525 0.000 3.067 174 H HA 0.379 4.947 4.556 0.019 0.000 0.265 174 H C 0.869 176.530 175.328 0.556 0.000 1.234 174 H CA -0.204 56.083 56.048 0.397 0.000 1.452 174 H CB -0.101 29.856 29.762 0.325 0.000 1.527 174 H HN 0.330 nan 8.280 nan 0.000 0.486 175 M N 2.453 122.348 119.600 0.492 0.000 2.156 175 M HA 0.056 4.547 4.480 0.019 0.000 0.264 175 M C -0.197 176.479 176.300 0.628 0.000 1.067 175 M CA 1.196 56.828 55.300 0.553 0.000 1.131 175 M CB 0.125 33.003 32.600 0.464 0.000 1.368 175 M HN 0.655 nan 8.290 nan 0.000 0.416 176 F N -0.830 119.310 119.950 0.317 0.000 2.770 176 F HA 0.529 5.068 4.527 0.019 0.000 0.313 176 F C -1.512 174.352 175.800 0.106 0.000 1.154 176 F CA -2.259 55.880 58.000 0.231 0.000 0.923 176 F CB 0.831 39.926 39.000 0.157 0.000 1.301 176 F HN 0.148 nan 8.300 nan 0.000 0.449 177 C N 1.152 120.189 119.300 -0.439 0.000 3.090 177 C HA 0.863 5.334 4.460 0.019 0.000 0.305 177 C C -1.273 173.509 174.990 -0.347 0.000 1.292 177 C CA -0.600 58.010 59.018 -0.680 0.000 1.482 177 C CB 1.500 28.944 27.740 -0.492 0.000 1.897 177 C HN 1.247 nan 8.230 nan 0.000 0.469 178 Q N 0.590 120.167 119.800 -0.371 0.000 2.337 178 Q HA 0.708 5.059 4.340 0.019 0.000 0.270 178 Q C -1.796 174.028 176.000 -0.293 0.000 1.043 178 Q CA -0.355 55.375 55.803 -0.123 0.000 0.794 178 Q CB 1.430 30.233 28.738 0.109 0.000 1.281 178 Q HN 0.729 nan 8.270 nan 0.000 0.446 179 F N 2.134 122.155 119.950 0.118 0.000 2.440 179 F HA 0.538 5.075 4.527 0.018 0.000 0.328 179 F C -0.698 175.213 175.800 0.184 0.000 1.070 179 F CA -0.634 57.443 58.000 0.128 0.000 1.011 179 F CB 1.311 40.360 39.000 0.082 0.000 1.226 179 F HN 0.517 nan 8.300 nan 0.000 0.491 180 Y N 1.621 122.042 120.300 0.201 0.000 2.399 180 Y HA 0.522 5.084 4.550 0.019 0.000 0.327 180 Y C -1.476 174.429 175.900 0.008 0.000 1.111 180 Y CA -1.358 56.773 58.100 0.050 0.000 1.047 180 Y CB 1.430 39.852 38.460 -0.062 0.000 1.259 180 Y HN 0.460 nan 8.280 nan 0.000 0.434 181 V N 2.821 122.629 119.914 -0.177 0.000 2.394 181 V HA 0.550 4.681 4.120 0.019 0.000 0.282 181 V C -0.809 175.209 176.094 -0.128 0.000 1.031 181 V CA -0.292 61.972 62.300 -0.059 0.000 0.881 181 V CB 0.679 32.453 31.823 -0.080 0.000 0.982 181 V HN 0.884 nan 8.190 nan 0.000 0.451 182 H N 3.826 123.004 119.070 0.179 0.000 2.562 182 H HA 0.510 5.078 4.556 0.020 0.000 0.352 182 H C 0.393 175.838 175.328 0.195 0.000 1.125 182 H CA -0.092 56.085 56.048 0.215 0.000 1.379 182 H CB 1.513 31.424 29.762 0.250 0.000 1.464 182 H HN 0.886 nan 8.280 nan 0.000 0.563 183 I N 3.034 123.750 120.570 0.244 0.000 2.836 183 I HA 0.101 4.283 4.170 0.019 0.000 0.285 183 I C -1.973 174.243 176.117 0.165 0.000 1.174 183 I CA -1.823 59.565 61.300 0.146 0.000 1.405 183 I CB 0.834 38.819 38.000 -0.026 0.000 1.385 183 I HN 0.470 nan 8.210 nan 0.000 0.594 184 P HA 0.036 nan 4.420 nan 0.000 0.263 184 P C -1.278 176.066 177.300 0.074 0.000 1.195 184 P CA 0.158 63.328 63.100 0.117 0.000 0.762 184 P CB 0.448 32.209 31.700 0.102 0.000 0.799 185 S N 4.016 119.756 115.700 0.068 0.000 2.489 185 S HA 0.184 4.665 4.470 0.019 0.000 0.277 185 S C 0.644 175.201 174.600 -0.071 0.000 1.230 185 S CA -0.325 57.881 58.200 0.009 0.000 1.053 185 S CB -0.090 63.120 63.200 0.016 0.000 0.955 185 S HN 0.552 nan 8.310 nan 0.000 0.488 186 N N 2.881 121.532 118.700 -0.082 0.000 1.742 186 N HA -0.217 4.535 4.740 0.019 0.000 0.162 186 N C -0.495 174.966 175.510 -0.082 0.000 0.678 186 N CA 1.161 54.136 53.050 -0.124 0.000 1.210 186 N CB -0.743 37.581 38.487 -0.271 0.000 1.358 186 N HN 0.673 nan 8.380 nan 0.000 0.440 187 N N 1.218 119.849 118.700 -0.115 0.000 2.622 187 N HA 0.212 4.964 4.740 0.019 0.000 0.304 187 N C -0.918 174.655 175.510 0.104 0.000 1.844 187 N CA 0.063 53.112 53.050 -0.001 0.000 0.886 187 N CB 0.225 38.717 38.487 0.008 0.000 1.366 187 N HN 0.428 nan 8.380 nan 0.000 0.491 188 H N 0.002 119.092 119.070 0.034 0.000 2.580 188 H HA 0.363 4.931 4.556 0.019 0.000 0.324 188 H C 0.338 175.692 175.328 0.043 0.000 1.436 188 H CA -0.711 55.359 56.048 0.036 0.000 1.464 188 H CB 1.970 31.755 29.762 0.037 0.000 1.752 188 H HN -0.123 nan 8.280 nan 0.000 0.726 189 R N 1.133 121.727 120.500 0.157 0.000 2.543 189 R HA 0.123 4.475 4.340 0.019 0.000 0.277 189 R C -2.436 173.935 176.300 0.119 0.000 1.074 189 R CA -1.444 54.712 56.100 0.092 0.000 1.076 189 R CB 0.383 30.704 30.300 0.036 0.000 0.993 189 R HN 0.361 nan 8.270 nan 0.000 0.459 190 P HA -0.035 nan 4.420 nan 0.000 0.269 190 P C -1.032 176.364 177.300 0.159 0.000 1.209 190 P CA 0.297 63.487 63.100 0.149 0.000 0.776 190 P CB 0.607 32.385 31.700 0.130 0.000 0.876 191 E N 1.598 121.935 120.200 0.228 0.000 2.242 191 E HA 0.352 4.713 4.350 0.019 0.000 0.275 191 E C -0.688 176.118 176.600 0.343 0.000 1.002 191 E CA -0.783 55.773 56.400 0.259 0.000 0.841 191 E CB 1.425 31.266 29.700 0.234 0.000 1.109 191 E HN 0.239 nan 8.360 nan 0.000 0.394 192 L N 1.419 122.813 121.223 0.284 0.000 2.305 192 L HA 0.332 4.684 4.340 0.019 0.000 0.284 192 L C -0.720 176.365 176.870 0.358 0.000 1.013 192 L CA -0.058 54.951 54.840 0.283 0.000 0.819 192 L CB 1.637 43.803 42.059 0.179 0.000 1.227 192 L HN 0.282 nan 8.230 nan 0.000 0.417 193 S N 3.293 119.238 115.700 0.409 0.000 2.664 193 S HA 0.701 5.183 4.470 0.019 0.000 0.304 193 S C -1.308 173.503 174.600 0.351 0.000 1.099 193 S CA -0.571 57.858 58.200 0.381 0.000 1.003 193 S CB 1.594 65.034 63.200 0.401 0.000 1.092 193 S HN 0.822 nan 8.310 nan 0.000 0.525 194 C N 2.302 121.762 119.300 0.266 0.000 2.481 194 C HA 0.623 5.094 4.460 0.019 0.000 0.324 194 C C -0.947 174.049 174.990 0.010 0.000 1.170 194 C CA -0.415 58.654 59.018 0.086 0.000 1.361 194 C CB 0.696 28.542 27.740 0.177 0.000 1.977 194 C HN 0.954 nan 8.230 nan 0.000 0.459 195 Q N 4.214 123.915 119.800 -0.165 0.000 2.368 195 Q HA 0.620 4.972 4.340 0.019 0.000 0.263 195 Q C -1.166 174.623 176.000 -0.351 0.000 1.009 195 Q CA -0.570 55.097 55.803 -0.226 0.000 0.818 195 Q CB 1.374 30.012 28.738 -0.166 0.000 1.239 195 Q HN 0.822 nan 8.270 nan 0.000 0.464 196 L N 4.631 125.638 121.223 -0.360 0.000 2.307 196 L HA 0.434 4.786 4.340 0.019 0.000 0.282 196 L C -1.825 174.822 176.870 -0.372 0.000 1.051 196 L CA -0.338 54.212 54.840 -0.484 0.000 0.804 196 L CB 1.006 42.748 42.059 -0.528 0.000 1.197 196 L HN 0.663 nan 8.230 nan 0.000 0.431 197 Y N 4.177 124.163 120.300 -0.523 0.000 2.334 197 Y HA 0.466 5.028 4.550 0.020 0.000 0.336 197 Y C -0.528 175.353 175.900 -0.032 0.000 0.960 197 Y CA -0.289 57.687 58.100 -0.207 0.000 1.164 197 Y CB 1.038 39.473 38.460 -0.041 0.000 1.155 197 Y HN 0.737 nan 8.280 nan 0.000 0.478 198 Q N 6.566 126.166 119.800 -0.334 0.000 2.348 198 Q HA 0.273 4.624 4.340 0.019 0.000 0.265 198 Q C 0.716 176.635 176.000 -0.135 0.000 0.998 198 Q CA -0.718 55.072 55.803 -0.021 0.000 0.831 198 Q CB 1.000 29.845 28.738 0.178 0.000 1.251 198 Q HN 0.976 nan 8.270 nan 0.000 0.456 199 R N 1.276 121.865 120.500 0.149 0.000 2.148 199 R HA 0.083 4.435 4.340 0.019 0.000 0.223 199 R C 0.261 176.683 176.300 0.204 0.000 1.088 199 R CA 0.690 56.925 56.100 0.225 0.000 0.985 199 R CB 0.304 30.734 30.300 0.217 0.000 0.880 199 R HN 0.270 nan 8.270 nan 0.000 0.451 200 S N -0.098 115.737 115.700 0.224 0.000 2.736 200 S HA 0.443 4.924 4.470 0.019 0.000 0.285 200 S C -1.485 173.263 174.600 0.247 0.000 1.163 200 S CA -0.891 57.489 58.200 0.300 0.000 1.025 200 S CB 1.351 64.756 63.200 0.342 0.000 1.030 200 S HN 0.346 nan 8.310 nan 0.000 0.486 201 C N 3.842 123.184 119.300 0.069 0.000 2.316 201 C HA 0.513 4.984 4.460 0.019 0.000 0.324 201 C C -0.234 174.457 174.990 -0.498 0.000 1.226 201 C CA -1.140 57.824 59.018 -0.090 0.000 1.450 201 C CB 0.469 28.158 27.740 -0.085 0.000 2.123 201 C HN 0.870 nan 8.230 nan 0.000 0.454 202 D N 3.941 124.228 120.400 -0.188 0.000 2.453 202 D HA 0.142 4.793 4.640 0.019 0.000 0.223 202 D C 1.216 177.554 176.300 0.064 0.000 1.183 202 D CA -0.270 53.684 54.000 -0.076 0.000 0.933 202 D CB 0.515 41.520 40.800 0.341 0.000 1.038 202 D HN 0.385 nan 8.370 nan 0.000 0.513 203 M N 2.349 121.942 119.600 -0.011 0.000 2.144 203 M HA -0.070 4.422 4.480 0.019 0.000 0.260 203 M C 1.944 178.402 176.300 0.263 0.000 1.067 203 M CA 1.263 56.638 55.300 0.126 0.000 1.095 203 M CB -1.149 31.453 32.600 0.004 0.000 1.365 203 M HN 0.484 nan 8.290 nan 0.000 0.406 204 G N -0.462 108.500 108.800 0.269 0.000 2.394 204 G HA2 -0.106 3.865 3.960 0.019 0.000 0.214 204 G HA3 -0.106 3.865 3.960 0.019 0.000 0.214 204 G C 1.641 176.650 174.900 0.182 0.000 1.176 204 G CA 0.335 45.584 45.100 0.247 0.000 0.786 204 G HN 0.395 nan 8.290 nan 0.000 0.533 205 L N -0.383 120.983 121.223 0.239 0.000 2.276 205 L HA 0.294 4.646 4.340 0.019 0.000 0.194 205 L C 2.901 179.964 176.870 0.322 0.000 1.099 205 L CA 1.213 56.189 54.840 0.226 0.000 0.800 205 L CB -0.473 41.704 42.059 0.198 0.000 0.994 205 L HN 0.275 nan 8.230 nan 0.000 0.475 206 G N -0.458 108.508 108.800 0.277 0.000 2.404 206 G HA2 -0.190 3.782 3.960 0.019 0.000 0.215 206 G HA3 -0.190 3.782 3.960 0.019 0.000 0.215 206 G C 1.519 176.596 174.900 0.296 0.000 1.174 206 G CA 0.908 46.180 45.100 0.286 0.000 0.780 206 G HN 0.255 nan 8.290 nan 0.000 0.537 207 V N 2.225 122.287 119.914 0.246 0.000 2.317 207 V HA -0.171 3.961 4.120 0.019 0.000 0.251 207 V C 0.405 176.568 176.094 0.116 0.000 1.065 207 V CA 2.499 64.944 62.300 0.241 0.000 1.049 207 V CB -1.124 30.851 31.823 0.253 0.000 0.651 207 V HN 0.319 nan 8.190 nan 0.000 0.450 208 P HA -0.118 nan 4.420 nan 0.000 0.217 208 P C 1.549 178.645 177.300 -0.339 0.000 1.150 208 P CA 1.514 64.424 63.100 -0.317 0.000 0.832 208 P CB -0.114 31.311 31.700 -0.457 0.000 0.787 209 F N -0.446 119.467 119.950 -0.061 0.000 2.163 209 F HA -0.112 4.427 4.527 0.019 0.000 0.297 209 F C 1.999 177.747 175.800 -0.087 0.000 1.094 209 F CA 1.396 59.351 58.000 -0.075 0.000 1.290 209 F CB -1.336 37.639 39.000 -0.041 0.000 1.017 209 F HN -0.082 nan 8.300 nan 0.000 0.483 210 N N 0.622 119.408 118.700 0.145 0.000 2.120 210 N HA -0.152 4.600 4.740 0.019 0.000 0.188 210 N C 1.851 177.335 175.510 -0.043 0.000 1.024 210 N CA 1.270 54.365 53.050 0.075 0.000 0.852 210 N CB -0.249 38.334 38.487 0.160 0.000 1.003 210 N HN 0.173 nan 8.380 nan 0.000 0.424 211 I N 1.058 121.588 120.570 -0.067 0.000 2.127 211 I HA -0.297 3.885 4.170 0.019 0.000 0.241 211 I C 2.473 178.268 176.117 -0.536 0.000 1.075 211 I CA 1.070 62.232 61.300 -0.230 0.000 1.334 211 I CB -0.419 37.407 38.000 -0.291 0.000 1.040 211 I HN 0.192 nan 8.210 nan 0.000 0.405 212 A N -0.293 122.255 122.820 -0.452 0.000 1.902 212 A HA -0.259 4.072 4.320 0.019 0.000 0.217 212 A C 2.484 179.932 177.584 -0.228 0.000 1.181 212 A CA 2.271 54.053 52.037 -0.424 0.000 0.623 212 A CB -0.926 17.927 19.000 -0.245 0.000 0.818 212 A HN 0.406 nan 8.150 nan 0.000 0.443 213 S N -1.622 113.964 115.700 -0.190 0.000 2.359 213 S HA -0.222 4.260 4.470 0.019 0.000 0.223 213 S C 1.895 176.285 174.600 -0.350 0.000 1.039 213 S CA 1.944 60.019 58.200 -0.207 0.000 1.042 213 S CB -0.524 62.578 63.200 -0.164 0.000 0.915 213 S HN 0.631 nan 8.310 nan 0.000 0.439 214 Y N 1.211 121.244 120.300 -0.446 0.000 2.373 214 Y HA 0.180 4.741 4.550 0.018 0.000 0.293 214 Y C 2.553 178.099 175.900 -0.591 0.000 1.129 214 Y CA 0.644 58.421 58.100 -0.539 0.000 1.226 214 Y CB -0.499 37.489 38.460 -0.788 0.000 1.000 214 Y HN 0.371 nan 8.280 nan 0.000 0.549 215 A N 0.032 122.477 122.820 -0.625 0.000 1.898 215 A HA -0.139 4.193 4.320 0.019 0.000 0.216 215 A C 2.159 179.752 177.584 0.015 0.000 1.181 215 A CA 1.375 53.191 52.037 -0.369 0.000 0.620 215 A CB -0.962 17.655 19.000 -0.637 0.000 0.819 215 A HN 0.455 nan 8.150 nan 0.000 0.442 216 L N -1.122 120.155 121.223 0.090 0.000 2.017 216 L HA -0.174 4.178 4.340 0.019 0.000 0.208 216 L C 2.555 179.412 176.870 -0.023 0.000 1.073 216 L CA 1.266 56.152 54.840 0.077 0.000 0.745 216 L CB -0.566 41.439 42.059 -0.091 0.000 0.894 216 L HN 0.468 nan 8.230 nan 0.000 0.432 217 L N -0.445 120.726 121.223 -0.086 0.000 2.012 217 L HA -0.227 4.124 4.340 0.019 0.000 0.210 217 L C 2.478 179.351 176.870 0.004 0.000 1.073 217 L CA 2.230 57.030 54.840 -0.066 0.000 0.748 217 L CB -0.873 41.126 42.059 -0.101 0.000 0.891 217 L HN 0.189 nan 8.230 nan 0.000 0.431 218 T N -1.266 113.351 114.554 0.105 0.000 2.684 218 T HA -0.244 4.118 4.350 0.019 0.000 0.267 218 T C 1.992 176.748 174.700 0.092 0.000 1.036 218 T CA 1.756 63.972 62.100 0.193 0.000 1.148 218 T CB -0.872 68.154 68.868 0.265 0.000 0.863 218 T HN 0.501 nan 8.240 nan 0.000 0.436 219 C N 1.013 120.362 119.300 0.082 0.000 2.429 219 C HA -0.002 4.469 4.460 0.019 0.000 0.277 219 C C 2.828 177.835 174.990 0.028 0.000 1.262 219 C CA 0.677 59.742 59.018 0.078 0.000 1.733 219 C CB -1.143 26.653 27.740 0.095 0.000 2.010 219 C HN 0.566 nan 8.230 nan 0.000 0.483 220 M N 0.158 119.708 119.600 -0.085 0.000 2.067 220 M HA -0.136 4.355 4.480 0.019 0.000 0.260 220 M C 2.192 178.488 176.300 -0.007 0.000 1.069 220 M CA 1.853 57.012 55.300 -0.235 0.000 1.117 220 M CB -0.572 31.692 32.600 -0.560 0.000 1.334 220 M HN 0.426 nan 8.290 nan 0.000 0.407 221 I N 0.265 120.797 120.570 -0.064 0.000 2.394 221 I HA -0.222 3.959 4.170 0.019 0.000 0.251 221 I C 2.416 178.513 176.117 -0.034 0.000 1.136 221 I CA 1.377 62.623 61.300 -0.089 0.000 1.425 221 I CB -0.106 37.709 38.000 -0.307 0.000 1.079 221 I HN 0.218 nan 8.210 nan 0.000 0.425 222 A N 0.527 123.351 122.820 0.008 0.000 1.858 222 A HA -0.307 4.024 4.320 0.019 0.000 0.216 222 A C 2.390 180.019 177.584 0.073 0.000 1.190 222 A CA 1.923 53.986 52.037 0.042 0.000 0.617 222 A CB -1.363 17.687 19.000 0.084 0.000 0.827 222 A HN 0.686 nan 8.150 nan 0.000 0.443 223 H N -0.095 119.000 119.070 0.041 0.000 2.289 223 H HA -0.130 4.438 4.556 0.019 0.000 0.296 223 H C 1.984 177.347 175.328 0.058 0.000 1.091 223 H CA 2.305 58.393 56.048 0.066 0.000 1.274 223 H CB -0.174 29.669 29.762 0.136 0.000 1.364 223 H HN 0.214 nan 8.280 nan 0.000 0.490 224 V N 0.021 120.041 119.914 0.177 0.000 2.913 224 V HA -0.207 3.925 4.120 0.019 0.000 0.260 224 V C 2.269 178.348 176.094 -0.025 0.000 1.098 224 V CA 1.367 63.715 62.300 0.079 0.000 1.121 224 V CB -0.383 31.540 31.823 0.166 0.000 0.714 224 V HN 0.553 nan 8.190 nan 0.000 0.487 225 C N -0.539 118.739 119.300 -0.036 0.000 2.974 225 C HA 0.314 4.785 4.460 0.019 0.000 0.282 225 C C 0.958 175.909 174.990 -0.065 0.000 1.292 225 C CA -0.528 58.455 59.018 -0.057 0.000 1.710 225 C CB -1.378 26.323 27.740 -0.065 0.000 2.036 225 C HN 0.727 nan 8.230 nan 0.000 0.629 226 D N 0.445 120.793 120.400 -0.087 0.000 2.800 226 D HA -0.131 4.521 4.640 0.019 0.000 0.232 226 D C -0.394 175.883 176.300 -0.038 0.000 1.137 226 D CA 0.752 54.702 54.000 -0.083 0.000 0.718 226 D CB -0.987 39.770 40.800 -0.072 0.000 1.084 226 D HN 0.469 nan 8.370 nan 0.000 0.432 227 L N -0.733 120.481 121.223 -0.015 0.000 2.286 227 L HA 0.608 4.959 4.340 0.019 0.000 0.265 227 L C 0.503 177.400 176.870 0.045 0.000 1.012 227 L CA -1.104 53.751 54.840 0.024 0.000 0.818 227 L CB 1.375 43.455 42.059 0.035 0.000 1.337 227 L HN -0.181 nan 8.230 nan 0.000 0.438 228 D N 0.927 121.369 120.400 0.070 0.000 2.181 228 D HA 0.367 5.019 4.640 0.019 0.000 0.248 228 D C -2.474 173.896 176.300 0.117 0.000 1.020 228 D CA -1.169 52.879 54.000 0.080 0.000 0.891 228 D CB 1.994 42.831 40.800 0.062 0.000 1.187 228 D HN 0.179 nan 8.370 nan 0.000 0.443 229 P HA 0.163 nan 4.420 nan 0.000 0.280 229 P C 0.096 177.498 177.300 0.170 0.000 1.244 229 P CA -0.218 62.978 63.100 0.160 0.000 0.784 229 P CB 1.563 33.357 31.700 0.155 0.000 0.913 230 G N 2.980 111.910 108.800 0.216 0.000 2.593 230 G HA2 0.138 4.110 3.960 0.019 0.000 0.212 230 G HA3 0.138 4.110 3.960 0.019 0.000 0.212 230 G C -0.415 174.601 174.900 0.193 0.000 1.934 230 G CA 0.119 45.337 45.100 0.197 0.000 0.861 230 G HN 0.443 nan 8.290 nan 0.000 0.629 231 D N -0.728 119.812 120.400 0.232 0.000 2.433 231 D HA 0.455 5.107 4.640 0.019 0.000 0.236 231 D C -1.658 174.810 176.300 0.279 0.000 1.026 231 D CA -0.356 53.772 54.000 0.214 0.000 0.884 231 D CB 2.730 43.612 40.800 0.136 0.000 1.384 231 D HN 0.061 nan 8.370 nan 0.000 0.477 232 F N 1.991 122.027 119.950 0.143 0.000 2.444 232 F HA 0.511 5.050 4.527 0.019 0.000 0.342 232 F C -1.234 174.650 175.800 0.140 0.000 1.121 232 F CA -0.922 57.152 58.000 0.123 0.000 0.997 232 F CB 0.574 39.638 39.000 0.107 0.000 1.130 232 F HN 0.122 nan 8.300 nan 0.000 0.454 233 I N 6.154 126.345 120.570 -0.632 0.000 2.389 233 I HA 0.246 4.428 4.170 0.019 0.000 0.288 233 I C -0.713 174.915 176.117 -0.816 0.000 0.999 233 I CA -0.379 60.575 61.300 -0.578 0.000 1.129 233 I CB 1.500 39.332 38.000 -0.280 0.000 1.288 233 I HN 0.612 nan 8.210 nan 0.000 0.444 234 H N 5.869 124.476 119.070 -0.773 0.000 2.641 234 H HA 0.580 5.148 4.556 0.020 0.000 0.295 234 H C -1.091 174.046 175.328 -0.319 0.000 1.070 234 H CA -0.761 54.967 56.048 -0.534 0.000 1.257 234 H CB 0.904 30.498 29.762 -0.280 0.000 1.393 234 H HN 0.369 nan 8.280 nan 0.000 0.464 235 V N 7.037 126.900 119.914 -0.085 0.000 2.481 235 V HA 0.252 4.384 4.120 0.019 0.000 0.286 235 V C 0.081 175.961 176.094 -0.357 0.000 1.042 235 V CA -0.311 61.863 62.300 -0.211 0.000 0.928 235 V CB 1.459 33.190 31.823 -0.154 0.000 0.986 235 V HN 0.821 nan 8.190 nan 0.000 0.462 236 M N 2.747 122.101 119.600 -0.411 0.000 2.530 236 M HA 0.560 5.052 4.480 0.019 0.000 0.307 236 M C 0.853 176.888 176.300 -0.442 0.000 1.161 236 M CA -0.387 54.654 55.300 -0.430 0.000 0.903 236 M CB 2.247 34.658 32.600 -0.315 0.000 1.711 236 M HN 0.714 nan 8.290 nan 0.000 0.451 237 G N -0.096 108.509 108.800 -0.326 0.000 2.722 237 G HA2 0.009 3.981 3.960 0.019 0.000 0.201 237 G HA3 0.009 3.981 3.960 0.019 0.000 0.201 237 G C -0.274 174.717 174.900 0.151 0.000 1.926 237 G CA 0.052 45.107 45.100 -0.075 0.000 0.872 237 G HN 0.689 nan 8.290 nan 0.000 0.581 238 D N 0.457 121.059 120.400 0.338 0.000 2.359 238 D HA 0.149 4.801 4.640 0.019 0.000 0.250 238 D C -0.670 175.784 176.300 0.257 0.000 1.264 238 D CA -0.304 53.906 54.000 0.349 0.000 0.911 238 D CB 0.369 41.346 40.800 0.297 0.000 1.056 238 D HN 0.097 nan 8.370 nan 0.000 0.499 239 C N 7.950 127.339 119.300 0.149 0.000 2.265 239 C HA 0.480 4.951 4.460 0.019 0.000 0.332 239 C C -0.275 174.738 174.990 0.039 0.000 1.248 239 C CA -0.444 58.577 59.018 0.006 0.000 1.727 239 C CB -0.735 26.979 27.740 -0.044 0.000 2.348 239 C HN 0.741 nan 8.230 nan 0.000 0.519 240 H N 3.876 122.934 119.070 -0.021 0.000 2.949 240 H HA 0.703 5.270 4.556 0.019 0.000 0.356 240 H C -1.471 173.804 175.328 -0.089 0.000 1.212 240 H CA -1.362 54.636 56.048 -0.083 0.000 1.136 240 H CB 1.243 30.899 29.762 -0.178 0.000 1.869 240 H HN 0.531 nan 8.280 nan 0.000 0.556 241 I N 1.589 122.166 120.570 0.012 0.000 2.499 241 I HA 0.157 4.339 4.170 0.019 0.000 0.288 241 I C -1.002 175.081 176.117 -0.057 0.000 1.048 241 I CA -0.870 60.443 61.300 0.021 0.000 1.062 241 I CB 1.834 39.859 38.000 0.043 0.000 1.238 241 I HN 0.407 nan 8.210 nan 0.000 0.426 242 Y N 5.416 125.749 120.300 0.056 0.000 2.442 242 Y HA 0.084 4.645 4.550 0.019 0.000 0.330 242 Y C 1.534 177.370 175.900 -0.107 0.000 1.129 242 Y CA 0.120 58.154 58.100 -0.110 0.000 1.365 242 Y CB 0.699 38.918 38.460 -0.403 0.000 1.233 242 Y HN 0.481 nan 8.280 nan 0.000 0.529 243 K N 0.993 121.427 120.400 0.058 0.000 2.160 243 K HA -0.201 4.130 4.320 0.019 0.000 0.206 243 K C 0.823 177.453 176.600 0.050 0.000 1.047 243 K CA 1.740 58.051 56.287 0.041 0.000 0.930 243 K CB -0.054 32.463 32.500 0.028 0.000 0.720 243 K HN 0.746 nan 8.250 nan 0.000 0.450 244 D N -1.159 119.256 120.400 0.026 0.000 2.324 244 D HA -0.075 4.576 4.640 0.019 0.000 0.235 244 D C 0.715 177.131 176.300 0.194 0.000 1.095 244 D CA 0.635 54.671 54.000 0.059 0.000 0.871 244 D CB -0.341 40.476 40.800 0.030 0.000 0.906 244 D HN 0.425 nan 8.370 nan 0.000 0.522 245 H N -0.726 118.409 119.070 0.109 0.000 2.885 245 H HA 0.306 4.874 4.556 0.019 0.000 0.260 245 H C 1.919 177.289 175.328 0.071 0.000 0.985 245 H CA -0.379 55.728 56.048 0.099 0.000 1.210 245 H CB 0.965 30.813 29.762 0.145 0.000 1.466 245 H HN -0.016 nan 8.280 nan 0.000 0.493 246 I N 2.083 122.759 120.570 0.176 0.000 2.068 246 I HA -0.358 3.823 4.170 0.019 0.000 0.238 246 I C 2.885 179.044 176.117 0.070 0.000 1.046 246 I CA 1.727 63.084 61.300 0.095 0.000 1.306 246 I CB -0.269 37.763 38.000 0.053 0.000 1.023 246 I HN 0.407 nan 8.210 nan 0.000 0.399 247 E N 2.454 122.692 120.200 0.063 0.000 2.086 247 E HA -0.331 4.031 4.350 0.019 0.000 0.205 247 E C 2.078 178.702 176.600 0.041 0.000 1.027 247 E CA 2.272 58.698 56.400 0.044 0.000 0.830 247 E CB -0.927 28.799 29.700 0.043 0.000 0.751 247 E HN 0.519 nan 8.360 nan 0.000 0.456 248 A N 1.422 124.275 122.820 0.055 0.000 1.933 248 A HA -0.069 4.262 4.320 0.019 0.000 0.218 248 A C 2.510 180.114 177.584 0.034 0.000 1.175 248 A CA 1.517 53.577 52.037 0.038 0.000 0.628 248 A CB -0.412 18.607 19.000 0.031 0.000 0.814 248 A HN 0.284 nan 8.150 nan 0.000 0.444 249 L N -0.369 120.885 121.223 0.051 0.000 2.156 249 L HA -0.146 4.205 4.340 0.019 0.000 0.208 249 L C 2.557 179.439 176.870 0.021 0.000 1.095 249 L CA 1.660 56.528 54.840 0.046 0.000 0.770 249 L CB -1.480 40.614 42.059 0.059 0.000 0.914 249 L HN 0.562 nan 8.230 nan 0.000 0.439 250 Q N -0.417 119.393 119.800 0.016 0.000 2.224 250 Q HA -0.229 4.123 4.340 0.019 0.000 0.203 250 Q C 2.080 178.077 176.000 -0.006 0.000 0.970 250 Q CA 1.394 57.198 55.803 0.001 0.000 0.865 250 Q CB 0.040 28.779 28.738 0.002 0.000 0.922 250 Q HN 0.686 nan 8.270 nan 0.000 0.445 251 Q N 0.053 119.851 119.800 -0.002 0.000 2.212 251 Q HA -0.144 4.208 4.340 0.019 0.000 0.199 251 Q C 1.905 177.884 176.000 -0.035 0.000 0.950 251 Q CA 0.893 56.689 55.803 -0.013 0.000 0.863 251 Q CB -0.142 28.595 28.738 -0.003 0.000 0.944 251 Q HN 0.287 nan 8.270 nan 0.000 0.465 252 Q N 0.826 120.611 119.800 -0.026 0.000 2.167 252 Q HA -0.055 4.297 4.340 0.019 0.000 0.202 252 Q C 1.948 177.908 176.000 -0.065 0.000 0.970 252 Q CA 0.828 56.601 55.803 -0.050 0.000 0.855 252 Q CB 0.031 28.774 28.738 0.008 0.000 0.911 252 Q HN 0.528 nan 8.270 nan 0.000 0.438 253 L N 0.639 121.842 121.223 -0.033 0.000 2.362 253 L HA -0.093 4.259 4.340 0.019 0.000 0.219 253 L C 2.331 179.172 176.870 -0.047 0.000 1.134 253 L CA 1.411 56.232 54.840 -0.031 0.000 0.807 253 L CB -0.275 41.773 42.059 -0.019 0.000 0.927 253 L HN 0.428 nan 8.230 nan 0.000 0.447 254 T N -3.449 111.070 114.554 -0.059 0.000 3.088 254 T HA 0.023 4.385 4.350 0.019 0.000 0.259 254 T C 1.089 175.734 174.700 -0.092 0.000 1.122 254 T CA -0.142 61.925 62.100 -0.054 0.000 1.095 254 T CB -0.011 68.835 68.868 -0.036 0.000 0.930 254 T HN 0.173 nan 8.240 nan 0.000 0.508 255 R N 1.293 121.683 120.500 -0.183 0.000 2.577 255 R HA 0.584 4.936 4.340 0.019 0.000 0.269 255 R C -0.507 175.653 176.300 -0.234 0.000 1.084 255 R CA -0.407 55.473 56.100 -0.366 0.000 1.163 255 R CB 0.757 30.561 30.300 -0.827 0.000 1.100 255 R HN 0.125 nan 8.270 nan 0.000 0.547 256 S N 2.246 117.852 115.700 -0.157 0.000 2.456 256 S HA 0.305 4.787 4.470 0.019 0.000 0.316 256 S C -2.408 172.254 174.600 0.103 0.000 1.089 256 S CA -1.434 56.777 58.200 0.018 0.000 1.101 256 S CB 1.813 65.069 63.200 0.092 0.000 0.995 256 S HN 0.359 nan 8.310 nan 0.000 0.468 257 P HA 0.235 nan 4.420 nan 0.000 0.264 257 P C -0.272 177.070 177.300 0.070 0.000 1.193 257 P CA -0.160 62.979 63.100 0.065 0.000 0.763 257 P CB 0.488 32.181 31.700 -0.012 0.000 0.810 258 R N 4.580 125.142 120.500 0.103 0.000 2.596 258 R HA 0.493 4.845 4.340 0.019 0.000 0.267 258 R C -2.021 174.270 176.300 -0.015 0.000 1.026 258 R CA -2.127 54.008 56.100 0.057 0.000 1.087 258 R CB -0.608 29.738 30.300 0.075 0.000 1.132 258 R HN 0.368 nan 8.270 nan 0.000 0.531 259 P HA 0.045 nan 4.420 nan 0.000 0.272 259 P C -0.645 176.708 177.300 0.089 0.000 1.223 259 P CA 0.025 63.106 63.100 -0.032 0.000 0.784 259 P CB 0.385 32.104 31.700 0.032 0.000 0.923 260 F N 2.559 122.598 119.950 0.148 0.000 2.496 260 F HA 0.185 4.725 4.527 0.020 0.000 0.344 260 F C -0.910 175.000 175.800 0.183 0.000 1.155 260 F CA -1.700 56.400 58.000 0.167 0.000 1.302 260 F CB -1.140 37.934 39.000 0.125 0.000 1.159 260 F HN 0.297 nan 8.300 nan 0.000 0.595 261 P HA 0.229 nan 4.420 nan 0.000 0.297 261 P C -0.670 176.781 177.300 0.251 0.000 1.303 261 P CA -0.258 63.021 63.100 0.299 0.000 0.753 261 P CB 0.649 32.509 31.700 0.266 0.000 1.281 262 T N -2.772 111.884 114.554 0.171 0.000 2.942 262 T HA 0.651 5.012 4.350 0.019 0.000 0.289 262 T C -0.718 174.021 174.700 0.065 0.000 1.044 262 T CA -0.793 61.391 62.100 0.141 0.000 1.023 262 T CB 1.162 70.095 68.868 0.108 0.000 1.123 262 T HN 0.357 nan 8.240 nan 0.000 0.512 263 L N 0.628 121.876 121.223 0.041 0.000 2.410 263 L HA 0.781 5.133 4.340 0.019 0.000 0.270 263 L C -1.042 175.804 176.870 -0.040 0.000 0.983 263 L CA -0.265 54.529 54.840 -0.078 0.000 0.822 263 L CB 2.294 44.225 42.059 -0.213 0.000 1.285 263 L HN 0.828 nan 8.230 nan 0.000 0.409 264 S N 5.697 121.358 115.700 -0.066 0.000 2.519 264 S HA 0.632 5.114 4.470 0.019 0.000 0.309 264 S C -1.035 173.486 174.600 -0.131 0.000 1.100 264 S CA -0.552 57.612 58.200 -0.060 0.000 1.059 264 S CB 1.405 64.583 63.200 -0.037 0.000 1.008 264 S HN 0.486 nan 8.310 nan 0.000 0.478 265 L N 4.080 125.197 121.223 -0.176 0.000 2.282 265 L HA 0.397 4.749 4.340 0.019 0.000 0.287 265 L C 0.493 177.186 176.870 -0.295 0.000 1.075 265 L CA -0.113 54.516 54.840 -0.352 0.000 0.839 265 L CB -0.142 41.589 42.059 -0.547 0.000 1.219 265 L HN 0.633 nan 8.230 nan 0.000 0.434 266 N N 2.553 121.105 118.700 -0.247 0.000 2.418 266 N HA 0.325 5.077 4.740 0.019 0.000 0.283 266 N C 1.097 176.499 175.510 -0.179 0.000 1.267 266 N CA -0.191 52.763 53.050 -0.160 0.000 0.975 266 N CB 0.910 39.329 38.487 -0.114 0.000 1.167 266 N HN 0.495 nan 8.380 nan 0.000 0.581 267 R N -0.599 119.831 120.500 -0.116 0.000 3.862 267 R HA -0.248 4.104 4.340 0.019 0.000 0.470 267 R C -0.766 175.475 176.300 -0.099 0.000 0.879 267 R CA 1.389 57.420 56.100 -0.114 0.000 1.508 267 R CB -2.367 27.840 30.300 -0.155 0.000 2.170 267 R HN 1.191 nan 8.270 nan 0.000 0.496 268 S N -1.584 114.081 115.700 -0.058 0.000 3.667 268 S HA -0.179 4.302 4.470 0.019 0.000 0.405 268 S C 0.059 174.641 174.600 -0.031 0.000 0.913 268 S CA 0.862 59.084 58.200 0.037 0.000 1.288 268 S CB -1.920 61.279 63.200 -0.002 0.000 0.905 268 S HN 0.378 nan 8.310 nan 0.000 0.550 269 I N 2.267 122.763 120.570 -0.123 0.000 2.696 269 I HA 0.431 4.612 4.170 0.019 0.000 0.284 269 I C 1.749 177.781 176.117 -0.142 0.000 1.129 269 I CA 1.253 62.338 61.300 -0.359 0.000 1.410 269 I CB 1.327 38.653 38.000 -1.122 0.000 1.399 269 I HN 0.783 nan 8.210 nan 0.000 0.579 270 T N -0.870 113.591 114.554 -0.156 0.000 3.087 270 T HA 0.256 4.618 4.350 0.019 0.000 0.283 270 T C -0.077 174.594 174.700 -0.047 0.000 0.956 270 T CA -0.337 61.717 62.100 -0.077 0.000 0.894 270 T CB -0.071 68.754 68.868 -0.072 0.000 1.160 270 T HN 0.522 nan 8.240 nan 0.000 0.532 271 D N 0.408 120.769 120.400 -0.066 0.000 2.896 271 D HA 0.309 4.961 4.640 0.019 0.000 0.241 271 D C 0.712 177.055 176.300 0.072 0.000 1.188 271 D CA -0.663 53.338 54.000 0.001 0.000 0.879 271 D CB 2.311 43.103 40.800 -0.013 0.000 1.553 271 D HN -0.005 nan 8.370 nan 0.000 0.515 272 I N 3.558 124.235 120.570 0.180 0.000 2.315 272 I HA -0.209 3.973 4.170 0.019 0.000 0.251 272 I C 1.625 177.946 176.117 0.339 0.000 1.125 272 I CA 1.718 63.221 61.300 0.339 0.000 1.392 272 I CB 0.118 38.231 38.000 0.189 0.000 1.065 272 I HN 0.483 nan 8.210 nan 0.000 0.424 273 E N -0.242 120.069 120.200 0.186 0.000 2.511 273 E HA -0.125 4.237 4.350 0.019 0.000 0.196 273 E C 0.828 177.505 176.600 0.127 0.000 1.066 273 E CA 0.473 56.968 56.400 0.158 0.000 0.871 273 E CB -0.005 29.757 29.700 0.104 0.000 0.863 273 E HN 0.528 nan 8.360 nan 0.000 0.520 274 D N -0.399 120.041 120.400 0.067 0.000 2.350 274 D HA 0.030 4.682 4.640 0.019 0.000 0.213 274 D C -0.181 176.069 176.300 -0.084 0.000 1.031 274 D CA 0.143 54.115 54.000 -0.047 0.000 0.861 274 D CB 0.112 40.819 40.800 -0.155 0.000 0.926 274 D HN 0.019 nan 8.370 nan 0.000 0.520 275 F N 1.292 121.253 119.950 0.019 0.000 2.471 275 F HA 0.197 4.734 4.527 0.018 0.000 0.353 275 F C 1.581 177.428 175.800 0.078 0.000 1.113 275 F CA -0.018 57.986 58.000 0.007 0.000 1.262 275 F CB 0.769 39.804 39.000 0.058 0.000 1.146 275 F HN -0.269 nan 8.300 nan 0.000 0.578 276 T N 0.738 115.445 114.554 0.254 0.000 2.887 276 T HA 0.322 4.683 4.350 0.019 0.000 0.292 276 T C 0.745 175.615 174.700 0.284 0.000 1.087 276 T CA -0.968 61.254 62.100 0.203 0.000 1.009 276 T CB 1.235 70.156 68.868 0.088 0.000 1.203 276 T HN 0.627 nan 8.240 nan 0.000 0.518 277 L N 0.299 121.634 121.223 0.187 0.000 2.051 277 L HA -0.144 4.208 4.340 0.019 0.000 0.214 277 L C 1.559 178.551 176.870 0.204 0.000 1.076 277 L CA 2.096 57.031 54.840 0.159 0.000 0.758 277 L CB -0.378 41.697 42.059 0.027 0.000 0.890 277 L HN 0.759 nan 8.230 nan 0.000 0.433 278 D N -0.572 119.897 120.400 0.115 0.000 2.349 278 D HA -0.092 4.559 4.640 0.019 0.000 0.224 278 D C 1.038 177.354 176.300 0.027 0.000 1.029 278 D CA 0.435 54.472 54.000 0.062 0.000 0.879 278 D CB 0.052 40.864 40.800 0.020 0.000 0.906 278 D HN 0.443 nan 8.370 nan 0.000 0.528 279 D N -0.020 120.385 120.400 0.009 0.000 2.349 279 D HA -0.022 4.629 4.640 0.019 0.000 0.224 279 D C 0.065 176.153 176.300 -0.352 0.000 1.029 279 D CA 0.228 54.113 54.000 -0.193 0.000 0.879 279 D CB 0.050 40.686 40.800 -0.273 0.000 0.906 279 D HN 0.181 nan 8.370 nan 0.000 0.528 280 F N 1.249 121.159 119.950 -0.066 0.000 2.361 280 F HA 0.237 4.775 4.527 0.018 0.000 0.364 280 F C 0.770 176.482 175.800 -0.148 0.000 1.120 280 F CA -1.030 56.888 58.000 -0.138 0.000 1.102 280 F CB 0.685 39.566 39.000 -0.199 0.000 1.183 280 F HN -0.343 nan 8.300 nan 0.000 0.476 281 N N 5.102 123.784 118.700 -0.029 0.000 2.546 281 N HA 0.320 5.071 4.740 0.019 0.000 0.238 281 N C -1.047 174.421 175.510 -0.071 0.000 0.984 281 N CA -0.226 52.798 53.050 -0.043 0.000 0.935 281 N CB 0.434 38.894 38.487 -0.046 0.000 1.122 281 N HN 0.513 nan 8.380 nan 0.000 0.510 282 I N 3.239 123.758 120.570 -0.086 0.000 2.291 282 I HA 0.164 4.346 4.170 0.019 0.000 0.290 282 I C 0.142 176.240 176.117 -0.031 0.000 1.050 282 I CA -0.450 60.785 61.300 -0.108 0.000 1.245 282 I CB 0.798 38.684 38.000 -0.191 0.000 1.405 282 I HN 0.293 nan 8.210 nan 0.000 0.478 283 Q N 5.969 125.771 119.800 0.004 0.000 2.245 283 Q HA 0.338 4.690 4.340 0.019 0.000 0.256 283 Q C -0.172 175.873 176.000 0.075 0.000 0.942 283 Q CA -0.777 55.048 55.803 0.037 0.000 0.896 283 Q CB 1.417 30.182 28.738 0.044 0.000 1.272 283 Q HN 0.483 nan 8.270 nan 0.000 0.442 284 N N 1.355 120.091 118.700 0.060 0.000 2.756 284 N HA -0.240 4.512 4.740 0.019 0.000 0.248 284 N C -1.569 173.953 175.510 0.019 0.000 1.062 284 N CA 0.791 53.892 53.050 0.085 0.000 0.696 284 N CB -1.193 37.426 38.487 0.221 0.000 0.946 284 N HN 0.658 nan 8.380 nan 0.000 0.548 285 Y N 0.741 120.848 120.300 -0.321 0.000 2.404 285 Y HA 0.276 4.838 4.550 0.020 0.000 0.344 285 Y C 0.108 175.735 175.900 -0.456 0.000 0.970 285 Y CA -0.606 57.368 58.100 -0.209 0.000 1.180 285 Y CB 0.469 38.870 38.460 -0.098 0.000 1.138 285 Y HN 0.152 nan 8.280 nan 0.000 0.510 286 H N 7.031 125.957 119.070 -0.241 0.000 2.423 286 H HA 0.271 4.839 4.556 0.020 0.000 0.237 286 H C -2.485 172.616 175.328 -0.379 0.000 1.391 286 H CA -1.753 54.117 56.048 -0.297 0.000 1.453 286 H CB 0.378 30.056 29.762 -0.140 0.000 1.484 286 H HN 0.538 nan 8.280 nan 0.000 0.505 287 P HA 0.090 nan 4.420 nan 0.000 0.278 287 P C -0.435 176.794 177.300 -0.119 0.000 1.266 287 P CA -0.499 62.431 63.100 -0.283 0.000 0.807 287 P CB 1.587 33.026 31.700 -0.436 0.000 1.094 288 Y N -0.538 119.718 120.300 -0.073 0.000 2.240 288 Y HA 0.113 4.674 4.550 0.019 0.000 0.341 288 Y C 1.684 177.563 175.900 -0.035 0.000 1.326 288 Y CA 0.185 58.263 58.100 -0.036 0.000 1.569 288 Y CB -0.253 38.200 38.460 -0.011 0.000 1.426 288 Y HN 0.369 nan 8.280 nan 0.000 0.587 289 E N -0.462 119.828 120.200 0.150 0.000 2.478 289 E HA 0.005 4.367 4.350 0.019 0.000 0.262 289 E C -0.188 176.457 176.600 0.075 0.000 1.243 289 E CA 0.187 56.633 56.400 0.077 0.000 1.039 289 E CB 0.014 29.754 29.700 0.066 0.000 0.983 289 E HN 0.453 nan 8.360 nan 0.000 0.479 290 T N 0.050 114.631 114.554 0.044 0.000 2.882 290 T HA 0.484 4.846 4.350 0.019 0.000 0.287 290 T C -0.253 174.462 174.700 0.025 0.000 0.992 290 T CA -0.574 61.547 62.100 0.036 0.000 1.076 290 T CB 0.153 69.031 68.868 0.016 0.000 0.961 290 T HN 0.259 nan 8.240 nan 0.000 0.490 291 I N 4.594 125.177 120.570 0.021 0.000 2.362 291 I HA 0.339 4.521 4.170 0.019 0.000 0.289 291 I C 0.234 176.346 176.117 -0.009 0.000 0.994 291 I CA -0.957 60.348 61.300 0.008 0.000 1.158 291 I CB 1.773 39.779 38.000 0.009 0.000 1.315 291 I HN 0.535 nan 8.210 nan 0.000 0.451 292 K N 7.716 128.107 120.400 -0.015 0.000 2.383 292 K HA 0.424 4.756 4.320 0.019 0.000 0.286 292 K C -0.698 175.870 176.600 -0.054 0.000 1.051 292 K CA 0.280 56.550 56.287 -0.028 0.000 0.974 292 K CB 0.611 33.100 32.500 -0.019 0.000 0.968 292 K HN 0.509 nan 8.250 nan 0.000 0.475 293 M N 4.720 124.259 119.600 -0.102 0.000 2.067 293 M HA 0.139 4.630 4.480 0.019 0.000 0.286 293 M C -0.552 175.678 176.300 -0.117 0.000 0.922 293 M CA -1.123 54.016 55.300 -0.269 0.000 0.937 293 M CB 1.545 33.815 32.600 -0.550 0.000 1.550 293 M HN 0.380 nan 8.290 nan 0.000 0.433 294 K N 4.238 124.688 120.400 0.084 0.000 2.368 294 K HA 0.318 4.649 4.320 0.019 0.000 0.282 294 K C -0.456 176.245 176.600 0.169 0.000 1.035 294 K CA -0.055 56.296 56.287 0.107 0.000 0.973 294 K CB 1.302 33.843 32.500 0.067 0.000 0.957 294 K HN 0.833 nan 8.250 nan 0.000 0.474 295 M N 2.521 122.130 119.600 0.016 0.000 2.248 295 M HA -0.025 4.466 4.480 0.019 0.000 0.337 295 M C -0.344 175.852 176.300 -0.174 0.000 1.121 295 M CA 0.552 55.808 55.300 -0.073 0.000 1.155 295 M CB 0.529 33.063 32.600 -0.110 0.000 1.514 295 M HN 0.732 nan 8.290 nan 0.000 0.452 296 S N 5.052 120.532 115.700 -0.367 0.000 2.582 296 S HA 0.320 4.801 4.470 0.019 0.000 0.234 296 S C 0.326 174.781 174.600 -0.242 0.000 0.961 296 S CA -0.436 57.526 58.200 -0.397 0.000 0.953 296 S CB -0.851 61.859 63.200 -0.816 0.000 0.800 296 S HN 0.758 nan 8.310 nan 0.000 0.471 297 I N 0.000 120.453 120.570 -0.195 0.000 2.984 297 I HA 0.000 4.182 4.170 0.019 0.000 0.288 297 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 297 I CB 0.000 37.931 38.000 -0.116 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494