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 2q0r_1_A DATA FIRST_RESID 7 DATA SEQUENCE ALVCDNGSGL VKAGFAGDDA PRAVFPSIVG RPRHQXXXXX XXXXDSYVGD DATA SEQUENCE EAQSKRGILT LKYPIEHGII TNWDDMEKIW HHTFYNELRV APEEHPTLLT DATA SEQUENCE EAPLNPKANR EKMTQIMFET FNVPAMYVAI QAVLSLYASG RTTGIVLDSG DATA SEQUENCE DGVTHNVPIY EGYALPHAIM RLDLAGRDLT DYLMKILTER GYSFVTTAER DATA SEQUENCE EIVRDIKEKL CYVALDFENE MATAASSSSL EKSYELPDGQ VITIGNERFR DATA SEQUENCE CPETLFQPSF IGMESAGIHE TTYNSIMKCD IDIRKDLYAN NVMSGGTTMY DATA SEQUENCE PGIADRMQKE ITALAPSTMK IKIIAPPERK YSVWIGGSIL ASLSTFQQMW DATA SEQUENCE ITKQEYDEAG PSIVHRKCF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.729 177.584 0.242 0.000 1.274 7 A CA 0.000 52.167 52.037 0.217 0.000 0.836 7 A CB 0.000 19.191 19.000 0.319 0.000 0.831 8 L N 0.785 122.114 121.223 0.176 0.000 2.334 8 L HA 0.770 5.110 4.340 0.002 0.000 0.275 8 L C -0.649 176.304 176.870 0.138 0.000 1.036 8 L CA -1.169 53.739 54.840 0.115 0.000 0.807 8 L CB 1.745 43.842 42.059 0.064 0.000 1.231 8 L HN 0.447 nan 8.230 nan 0.000 0.438 9 V N 1.251 121.231 119.914 0.110 0.000 2.483 9 V HA 0.331 4.452 4.120 0.002 0.000 0.297 9 V C -0.655 175.564 176.094 0.209 0.000 1.027 9 V CA -0.441 61.877 62.300 0.030 0.000 0.855 9 V CB 1.764 33.347 31.823 -0.399 0.000 0.995 9 V HN 0.837 nan 8.190 nan 0.000 0.424 10 C N 3.566 122.956 119.300 0.150 0.000 2.322 10 C HA 0.539 5.000 4.460 0.002 0.000 0.324 10 C C -0.254 174.840 174.990 0.173 0.000 1.249 10 C CA -0.634 58.492 59.018 0.180 0.000 1.453 10 C CB 0.912 28.721 27.740 0.114 0.000 2.145 10 C HN 0.922 nan 8.230 nan 0.000 0.466 11 D N 2.877 123.407 120.400 0.216 0.000 2.460 11 D HA 0.222 4.863 4.640 0.002 0.000 0.232 11 D C -0.359 175.987 176.300 0.077 0.000 1.079 11 D CA -0.062 54.031 54.000 0.156 0.000 0.864 11 D CB 0.264 41.199 40.800 0.225 0.000 1.048 11 D HN 0.546 nan 8.370 nan 0.000 0.523 12 N N 2.181 120.921 118.700 0.067 0.000 2.420 12 N HA 0.533 5.274 4.740 0.002 0.000 0.249 12 N C 0.151 175.644 175.510 -0.030 0.000 1.033 12 N CA -0.452 52.595 53.050 -0.006 0.000 0.944 12 N CB 1.680 40.178 38.487 0.019 0.000 1.113 12 N HN 0.391 nan 8.380 nan 0.000 0.502 13 G N -0.059 108.702 108.800 -0.065 0.000 2.509 13 G HA2 0.198 4.159 3.960 0.002 0.000 0.328 13 G HA3 0.198 4.159 3.960 0.002 0.000 0.328 13 G C 0.550 175.411 174.900 -0.065 0.000 1.194 13 G CA -0.611 44.458 45.100 -0.051 0.000 0.967 13 G HN 0.462 nan 8.290 nan 0.000 0.488 14 S N -0.176 115.493 115.700 -0.051 0.000 2.382 14 S HA -0.096 4.375 4.470 0.002 0.000 0.228 14 S C 2.225 176.820 174.600 -0.009 0.000 1.027 14 S CA 1.624 59.789 58.200 -0.058 0.000 0.991 14 S CB -0.133 63.010 63.200 -0.095 0.000 0.823 14 S HN 0.811 nan 8.310 nan 0.000 0.469 15 G N -0.115 108.674 108.800 -0.019 0.000 2.641 15 G HA2 0.434 4.395 3.960 0.002 0.000 0.207 15 G HA3 0.434 4.395 3.960 0.002 0.000 0.207 15 G C 0.208 175.109 174.900 0.002 0.000 1.137 15 G CA -0.155 44.964 45.100 0.032 0.000 0.824 15 G HN 0.331 nan 8.290 nan 0.000 0.547 16 L N 1.183 122.365 121.223 -0.069 0.000 2.408 16 L HA 0.508 4.849 4.340 0.002 0.000 0.268 16 L C -0.843 175.887 176.870 -0.233 0.000 0.986 16 L CA -1.019 53.735 54.840 -0.143 0.000 0.820 16 L CB 2.945 44.951 42.059 -0.090 0.000 1.303 16 L HN -0.208 nan 8.230 nan 0.000 0.411 17 V N 2.373 121.996 119.914 -0.485 0.000 2.546 17 V HA 0.341 4.462 4.120 0.002 0.000 0.284 17 V C -0.217 175.622 176.094 -0.425 0.000 1.050 17 V CA -0.545 61.422 62.300 -0.555 0.000 0.981 17 V CB 1.461 32.615 31.823 -1.115 0.000 0.990 17 V HN 0.586 nan 8.190 nan 0.000 0.474 18 K N 3.329 123.622 120.400 -0.179 0.000 2.413 18 K HA 0.832 5.153 4.320 0.002 0.000 0.257 18 K C -0.600 175.977 176.600 -0.039 0.000 0.946 18 K CA -0.006 56.209 56.287 -0.120 0.000 0.823 18 K CB 2.034 34.552 32.500 0.030 0.000 1.109 18 K HN 0.910 nan 8.250 nan 0.000 0.427 19 A N 1.492 124.202 122.820 -0.183 0.000 2.539 19 A HA 0.947 5.268 4.320 0.002 0.000 0.296 19 A C -0.487 176.988 177.584 -0.181 0.000 1.073 19 A CA -0.154 51.878 52.037 -0.009 0.000 0.700 19 A CB 1.771 20.778 19.000 0.012 0.000 1.296 19 A HN 0.724 nan 8.150 nan 0.000 0.405 20 G N -0.578 108.261 108.800 0.065 0.000 2.364 20 G HA2 0.543 4.504 3.960 0.002 0.000 0.286 20 G HA3 0.543 4.504 3.960 0.002 0.000 0.286 20 G C -1.856 172.985 174.900 -0.099 0.000 1.241 20 G CA -0.572 44.445 45.100 -0.138 0.000 0.887 20 G HN 0.711 nan 8.290 nan 0.000 0.484 21 F N 1.447 121.657 119.950 0.433 0.000 2.467 21 F HA 0.702 5.230 4.527 0.002 0.000 0.336 21 F C 0.892 176.847 175.800 0.259 0.000 1.123 21 F CA -0.358 57.800 58.000 0.264 0.000 0.964 21 F CB 2.073 41.163 39.000 0.150 0.000 1.136 21 F HN 0.679 nan 8.300 nan 0.000 0.447 22 A N 2.040 125.034 122.820 0.290 0.000 2.567 22 A HA 0.406 4.727 4.320 0.002 0.000 0.240 22 A C 1.285 178.963 177.584 0.155 0.000 1.053 22 A CA 1.002 53.112 52.037 0.122 0.000 0.755 22 A CB -0.783 18.294 19.000 0.128 0.000 0.978 22 A HN 1.656 nan 8.150 nan 0.000 0.507 23 G N 2.171 111.024 108.800 0.088 0.000 2.232 23 G HA2 -0.176 3.784 3.960 0.002 0.000 0.226 23 G HA3 -0.176 3.784 3.960 0.002 0.000 0.226 23 G C -0.019 174.971 174.900 0.150 0.000 0.996 23 G CA 0.287 45.445 45.100 0.098 0.000 0.626 23 G HN 0.804 nan 8.290 nan 0.000 0.509 24 D N 0.379 120.939 120.400 0.266 0.000 2.344 24 D HA 0.476 5.117 4.640 0.002 0.000 0.244 24 D C 1.073 177.582 176.300 0.348 0.000 1.134 24 D CA -0.370 53.815 54.000 0.309 0.000 0.930 24 D CB 0.780 41.825 40.800 0.408 0.000 1.175 24 D HN 0.095 nan 8.370 nan 0.000 0.437 25 D N -0.448 120.091 120.400 0.232 0.000 2.219 25 D HA 0.162 4.803 4.640 0.002 0.000 0.205 25 D C -0.095 176.341 176.300 0.226 0.000 0.970 25 D CA 0.902 55.015 54.000 0.189 0.000 0.851 25 D CB 0.300 41.154 40.800 0.089 0.000 0.943 25 D HN 0.379 nan 8.370 nan 0.000 0.488 26 A N -0.451 122.448 122.820 0.133 0.000 2.605 26 A HA 0.504 4.825 4.320 0.002 0.000 0.294 26 A C -2.759 174.318 177.584 -0.845 0.000 1.062 26 A CA -1.245 50.651 52.037 -0.235 0.000 0.682 26 A CB 1.099 19.964 19.000 -0.226 0.000 1.278 26 A HN -0.198 nan 8.150 nan 0.000 0.410 27 P HA 0.249 nan 4.420 nan 0.000 0.271 27 P C 0.133 177.010 177.300 -0.706 0.000 1.216 27 P CA -0.073 62.091 63.100 -1.559 0.000 0.776 27 P CB 1.200 32.019 31.700 -1.467 0.000 0.881 28 R N 2.488 122.713 120.500 -0.459 0.000 2.161 28 R HA 0.211 4.552 4.340 0.002 0.000 0.213 28 R C 0.395 176.590 176.300 -0.175 0.000 1.055 28 R CA 0.854 56.830 56.100 -0.207 0.000 0.996 28 R CB -0.319 29.962 30.300 -0.031 0.000 0.901 28 R HN 0.616 nan 8.270 nan 0.000 0.456 29 A N -0.193 122.509 122.820 -0.197 0.000 2.356 29 A HA 0.657 4.978 4.320 0.002 0.000 0.310 29 A C -1.469 176.091 177.584 -0.040 0.000 1.075 29 A CA -0.650 51.366 52.037 -0.036 0.000 0.746 29 A CB 1.937 20.984 19.000 0.078 0.000 1.221 29 A HN -0.011 nan 8.150 nan 0.000 0.443 30 V N 3.397 123.338 119.914 0.046 0.000 2.524 30 V HA 0.698 4.819 4.120 0.002 0.000 0.297 30 V C -1.021 175.152 176.094 0.132 0.000 1.035 30 V CA -0.338 61.957 62.300 -0.007 0.000 0.867 30 V CB 0.624 32.431 31.823 -0.028 0.000 1.004 30 V HN 1.007 nan 8.190 nan 0.000 0.426 31 F N 4.023 123.965 119.950 -0.013 0.000 2.668 31 F HA 0.920 5.447 4.527 -0.000 0.000 0.309 31 F C -3.145 172.647 175.800 -0.012 0.000 1.117 31 F CA -2.928 55.069 58.000 -0.006 0.000 0.951 31 F CB 1.560 40.568 39.000 0.013 0.000 1.323 31 F HN 0.243 nan 8.300 nan 0.000 0.451 32 P HA 0.070 nan 4.420 nan 0.000 0.271 32 P C -0.285 177.018 177.300 0.004 0.000 1.216 32 P CA -0.061 63.058 63.100 0.032 0.000 0.771 32 P CB 1.451 33.175 31.700 0.041 0.000 0.864 33 S N 3.441 119.091 115.700 -0.082 0.000 4.120 33 S HA 0.346 4.817 4.470 0.002 0.000 0.196 33 S C 0.268 174.762 174.600 -0.177 0.000 1.447 33 S CA -0.628 57.504 58.200 -0.114 0.000 0.939 33 S CB -1.900 61.232 63.200 -0.114 0.000 1.496 33 S HN 0.326 nan 8.310 nan 0.000 0.460 34 I N -0.415 120.030 120.570 -0.209 0.000 2.769 34 I HA 0.751 4.922 4.170 0.002 0.000 0.298 34 I C -1.253 174.730 176.117 -0.224 0.000 1.128 34 I CA -1.256 59.822 61.300 -0.370 0.000 1.031 34 I CB 2.308 40.012 38.000 -0.492 0.000 1.235 34 I HN -0.102 nan 8.210 nan 0.000 0.423 35 V N 3.312 123.096 119.914 -0.216 0.000 2.487 35 V HA 0.786 4.907 4.120 0.002 0.000 0.298 35 V C 0.448 176.482 176.094 -0.100 0.000 1.028 35 V CA -0.255 61.969 62.300 -0.127 0.000 0.860 35 V CB 1.516 33.281 31.823 -0.096 0.000 0.991 35 V HN 1.011 nan 8.190 nan 0.000 0.427 36 G N 4.065 112.847 108.800 -0.029 0.000 2.448 36 G HA2 0.779 4.740 3.960 0.002 0.000 0.324 36 G HA3 0.779 4.740 3.960 0.002 0.000 0.324 36 G C -0.920 174.041 174.900 0.102 0.000 1.203 36 G CA -0.781 44.326 45.100 0.012 0.000 0.954 36 G HN 0.593 nan 8.290 nan 0.000 0.480 37 R N 1.753 122.301 120.500 0.080 0.000 2.628 37 R HA 0.456 4.797 4.340 0.002 0.000 0.288 37 R C -2.602 173.758 176.300 0.100 0.000 0.980 37 R CA -1.545 54.614 56.100 0.099 0.000 0.891 37 R CB 3.239 33.571 30.300 0.053 0.000 1.188 37 R HN 0.408 nan 8.270 nan 0.000 0.450 38 P HA 0.118 nan 4.420 nan 0.000 0.276 38 P C -0.971 176.372 177.300 0.072 0.000 1.261 38 P CA -0.638 62.520 63.100 0.097 0.000 0.800 38 P CB 0.696 32.476 31.700 0.133 0.000 1.066 39 R N 0.298 120.834 120.500 0.060 0.000 2.694 39 R HA 0.071 4.412 4.340 0.002 0.000 0.268 39 R C 0.179 176.534 176.300 0.092 0.000 1.061 39 R CA -0.208 55.937 56.100 0.074 0.000 1.133 39 R CB -0.401 29.936 30.300 0.061 0.000 1.020 39 R HN 0.496 nan 8.270 nan 0.000 0.475 40 H N 0.943 120.025 119.070 0.020 0.000 3.094 40 H HA 0.197 4.753 4.556 0.001 0.000 0.320 40 H C -0.082 175.256 175.328 0.017 0.000 1.000 40 H CA 2.098 58.156 56.048 0.017 0.000 1.413 40 H CB 0.475 30.245 29.762 0.013 0.000 1.405 40 H HN 0.872 nan 8.280 nan 0.000 0.586 52 S N -0.318 115.224 115.700 -0.263 0.000 2.556 52 S HA 0.879 5.350 4.470 0.002 0.000 0.271 52 S C -1.202 173.159 174.600 -0.398 0.000 1.135 52 S CA -0.796 57.287 58.200 -0.195 0.000 0.858 52 S CB 1.744 64.894 63.200 -0.084 0.000 1.114 52 S HN 0.662 nan 8.310 nan 0.000 0.468 53 Y N -0.079 120.184 120.300 -0.062 0.000 2.462 53 Y HA 0.720 5.271 4.550 0.002 0.000 0.346 53 Y C -0.403 175.407 175.900 -0.150 0.000 0.976 53 Y CA -0.984 57.062 58.100 -0.090 0.000 1.044 53 Y CB 2.268 40.681 38.460 -0.078 0.000 1.230 53 Y HN 0.647 nan 8.280 nan 0.000 0.455 54 V N 2.088 121.941 119.914 -0.102 0.000 2.656 54 V HA 0.796 4.917 4.120 0.002 0.000 0.307 54 V C 0.479 176.299 176.094 -0.458 0.000 1.051 54 V CA -0.240 61.868 62.300 -0.320 0.000 0.893 54 V CB 1.016 32.529 31.823 -0.518 0.000 0.999 54 V HN 1.108 nan 8.190 nan 0.000 0.426 55 G N 3.924 112.575 108.800 -0.247 0.000 2.556 55 G HA2 -0.277 3.684 3.960 0.002 0.000 0.283 55 G HA3 -0.277 3.684 3.960 0.002 0.000 0.283 55 G C 0.516 175.397 174.900 -0.031 0.000 1.177 55 G CA 0.670 45.734 45.100 -0.061 0.000 0.978 55 G HN 0.641 nan 8.290 nan 0.000 0.554 56 D N 0.686 121.081 120.400 -0.008 0.000 2.178 56 D HA -0.022 4.619 4.640 0.002 0.000 0.201 56 D C 2.263 178.551 176.300 -0.020 0.000 0.980 56 D CA 1.412 55.419 54.000 0.012 0.000 0.842 56 D CB -0.236 40.578 40.800 0.023 0.000 0.948 56 D HN 0.595 nan 8.370 nan 0.000 0.472 57 E N 0.280 120.466 120.200 -0.024 0.000 2.077 57 E HA -0.154 4.197 4.350 0.002 0.000 0.193 57 E C 2.031 178.590 176.600 -0.068 0.000 0.989 57 E CA 0.964 57.365 56.400 0.002 0.000 0.800 57 E CB 0.013 29.785 29.700 0.120 0.000 0.746 57 E HN 0.188 nan 8.360 nan 0.000 0.452 58 A N 0.950 123.742 122.820 -0.047 0.000 1.930 58 A HA -0.232 4.089 4.320 0.002 0.000 0.217 58 A C 2.336 179.854 177.584 -0.110 0.000 1.175 58 A CA 2.227 54.213 52.037 -0.086 0.000 0.627 58 A CB -1.006 17.960 19.000 -0.055 0.000 0.815 58 A HN 0.349 nan 8.150 nan 0.000 0.443 59 Q N -0.932 118.825 119.800 -0.073 0.000 2.084 59 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 59 Q C 2.491 178.455 176.000 -0.060 0.000 0.978 59 Q CA 2.697 58.470 55.803 -0.051 0.000 0.844 59 Q CB -1.698 27.031 28.738 -0.016 0.000 0.898 59 Q HN 1.060 nan 8.270 nan 0.000 0.426 60 S N 1.082 116.738 115.700 -0.073 0.000 2.419 60 S HA -0.138 4.333 4.470 0.002 0.000 0.235 60 S C 1.981 176.513 174.600 -0.114 0.000 1.019 60 S CA 1.578 59.730 58.200 -0.080 0.000 0.982 60 S CB -0.061 63.090 63.200 -0.081 0.000 0.789 60 S HN 0.670 nan 8.310 nan 0.000 0.490 61 K N -0.108 120.189 120.400 -0.171 0.000 2.414 61 K HA 0.232 4.553 4.320 0.002 0.000 0.204 61 K C 2.189 178.703 176.600 -0.144 0.000 1.026 61 K CA 0.289 56.453 56.287 -0.206 0.000 1.108 61 K CB 0.336 32.593 32.500 -0.407 0.000 0.855 61 K HN 0.314 nan 8.250 nan 0.000 0.517 62 R N 1.437 121.878 120.500 -0.098 0.000 2.119 62 R HA -0.137 4.204 4.340 0.002 0.000 0.246 62 R C 2.227 178.503 176.300 -0.041 0.000 1.146 62 R CA 2.232 58.295 56.100 -0.062 0.000 0.962 62 R CB -2.037 28.243 30.300 -0.033 0.000 0.863 62 R HN 0.447 nan 8.270 nan 0.000 0.442 63 G N 1.155 109.934 108.800 -0.035 0.000 2.485 63 G HA2 -0.090 3.871 3.960 0.002 0.000 0.221 63 G HA3 -0.090 3.871 3.960 0.002 0.000 0.221 63 G C 1.513 176.400 174.900 -0.021 0.000 1.115 63 G CA 1.227 46.315 45.100 -0.019 0.000 0.751 63 G HN 0.959 nan 8.290 nan 0.000 0.567 64 I N -2.621 117.926 120.570 -0.038 0.000 4.025 64 I HA 0.496 4.667 4.170 0.002 0.000 0.336 64 I C -0.039 176.064 176.117 -0.022 0.000 1.390 64 I CA -0.431 60.852 61.300 -0.028 0.000 1.099 64 I CB 0.277 38.256 38.000 -0.036 0.000 1.049 64 I HN -0.155 nan 8.210 nan 0.000 0.394 65 L N 1.425 122.629 121.223 -0.031 0.000 2.322 65 L HA 0.575 4.916 4.340 0.002 0.000 0.269 65 L C 0.121 176.990 176.870 -0.001 0.000 1.012 65 L CA -0.850 53.984 54.840 -0.011 0.000 0.815 65 L CB 2.022 44.063 42.059 -0.030 0.000 1.295 65 L HN 0.161 nan 8.230 nan 0.000 0.438 66 T N -0.069 114.493 114.554 0.012 0.000 2.799 66 T HA 0.614 4.965 4.350 0.002 0.000 0.286 66 T C -0.370 174.325 174.700 -0.009 0.000 0.973 66 T CA -0.695 61.411 62.100 0.010 0.000 1.035 66 T CB 0.814 69.694 68.868 0.020 0.000 0.932 66 T HN 0.297 nan 8.240 nan 0.000 0.469 67 L N 2.874 124.084 121.223 -0.022 0.000 2.307 67 L HA 0.535 4.876 4.340 0.002 0.000 0.282 67 L C 0.504 177.329 176.870 -0.076 0.000 1.051 67 L CA -0.882 53.901 54.840 -0.096 0.000 0.804 67 L CB 1.331 43.296 42.059 -0.157 0.000 1.197 67 L HN 0.596 nan 8.230 nan 0.000 0.431 68 K N 2.791 123.107 120.400 -0.141 0.000 2.270 68 K HA 0.439 4.760 4.320 0.002 0.000 0.255 68 K C -1.544 174.928 176.600 -0.214 0.000 0.936 68 K CA -0.664 55.574 56.287 -0.082 0.000 0.809 68 K CB 2.002 34.471 32.500 -0.053 0.000 1.131 68 K HN 0.310 nan 8.250 nan 0.000 0.427 69 Y N 2.510 122.757 120.300 -0.089 0.000 2.434 69 Y HA 0.180 4.730 4.550 0.000 0.000 0.341 69 Y C -1.646 174.163 175.900 -0.152 0.000 0.965 69 Y CA -2.110 55.919 58.100 -0.118 0.000 1.205 69 Y CB 1.137 39.523 38.460 -0.124 0.000 1.121 69 Y HN 0.538 nan 8.280 nan 0.000 0.507 70 P HA -0.048 nan 4.420 nan 0.000 0.226 70 P C -0.266 176.896 177.300 -0.230 0.000 1.153 70 P CA 1.254 64.244 63.100 -0.184 0.000 0.777 70 P CB 0.491 32.033 31.700 -0.262 0.000 0.794 71 I N 0.136 120.609 120.570 -0.162 0.000 2.362 71 I HA 0.220 4.391 4.170 0.002 0.000 0.289 71 I C 0.043 176.083 176.117 -0.129 0.000 0.994 71 I CA -0.569 60.633 61.300 -0.163 0.000 1.158 71 I CB 1.814 39.722 38.000 -0.153 0.000 1.315 71 I HN -0.253 nan 8.210 nan 0.000 0.451 72 E N 5.719 125.829 120.200 -0.151 0.000 2.191 72 E HA 0.353 4.704 4.350 0.002 0.000 0.263 72 E C -0.750 175.744 176.600 -0.178 0.000 0.881 72 E CA -0.715 55.531 56.400 -0.256 0.000 0.757 72 E CB 0.939 30.499 29.700 -0.233 0.000 1.147 72 E HN 0.533 nan 8.360 nan 0.000 0.414 73 H N 1.887 120.922 119.070 -0.058 0.000 2.741 73 H HA -0.232 4.324 4.556 0.000 0.000 0.305 73 H C 1.051 176.382 175.328 0.004 0.000 1.169 73 H CA 1.195 57.220 56.048 -0.039 0.000 1.144 73 H CB -1.478 28.261 29.762 -0.039 0.000 1.397 73 H HN 1.098 nan 8.280 nan 0.000 0.409 74 G N -0.956 107.880 108.800 0.061 0.000 2.199 74 G HA2 -0.293 3.668 3.960 0.002 0.000 0.254 74 G HA3 -0.293 3.668 3.960 0.002 0.000 0.254 74 G C 0.154 175.074 174.900 0.033 0.000 0.982 74 G CA 0.267 45.403 45.100 0.060 0.000 0.632 74 G HN 0.411 nan 8.290 nan 0.000 0.529 75 I N 1.508 122.090 120.570 0.020 0.000 2.377 75 I HA 0.460 4.631 4.170 0.002 0.000 0.293 75 I C 0.924 176.975 176.117 -0.109 0.000 0.987 75 I CA -1.744 59.556 61.300 -0.000 0.000 1.185 75 I CB 1.340 39.371 38.000 0.053 0.000 1.341 75 I HN 0.011 nan 8.210 nan 0.000 0.455 76 I N 5.552 125.999 120.570 -0.205 0.000 2.533 76 I HA 0.032 4.203 4.170 0.002 0.000 0.284 76 I C 1.315 177.137 176.117 -0.492 0.000 1.109 76 I CA 0.392 61.383 61.300 -0.515 0.000 1.412 76 I CB 0.753 38.152 38.000 -1.001 0.000 1.396 76 I HN 0.763 nan 8.210 nan 0.000 0.543 77 T N 0.396 114.693 114.554 -0.428 0.000 2.969 77 T HA 0.115 4.466 4.350 0.002 0.000 0.258 77 T C 0.516 175.088 174.700 -0.213 0.000 0.962 77 T CA -0.251 61.713 62.100 -0.226 0.000 0.903 77 T CB 0.138 68.951 68.868 -0.091 0.000 1.177 77 T HN 0.446 nan 8.240 nan 0.000 0.511 78 N N 0.001 118.507 118.700 -0.323 0.000 2.626 78 N HA 0.268 5.009 4.740 0.002 0.000 0.249 78 N C -0.565 174.822 175.510 -0.204 0.000 1.021 78 N CA -0.721 52.230 53.050 -0.164 0.000 0.886 78 N CB 0.638 39.059 38.487 -0.109 0.000 1.149 78 N HN 0.308 nan 8.380 nan 0.000 0.517 79 W N 1.584 122.890 121.300 0.009 0.000 2.418 79 W HA 0.031 4.728 4.660 0.063 0.000 0.292 79 W C 1.593 178.133 176.519 0.036 0.000 1.213 79 W CA 0.256 57.619 57.345 0.030 0.000 1.283 79 W CB 0.277 29.788 29.460 0.084 0.000 1.119 79 W HN 0.429 nan 8.180 nan 0.000 0.542 80 D N 0.142 120.679 120.400 0.229 0.000 2.117 80 D HA -0.167 4.474 4.640 0.002 0.000 0.197 80 D C 1.458 177.808 176.300 0.083 0.000 0.987 80 D CA 1.535 55.626 54.000 0.152 0.000 0.829 80 D CB -0.459 40.407 40.800 0.110 0.000 0.961 80 D HN 0.103 nan 8.370 nan 0.000 0.460 81 D N -0.348 120.060 120.400 0.014 0.000 2.183 81 D HA -0.075 4.565 4.640 0.002 0.000 0.203 81 D C 1.939 178.169 176.300 -0.116 0.000 0.969 81 D CA 0.267 54.241 54.000 -0.043 0.000 0.842 81 D CB -0.173 40.583 40.800 -0.072 0.000 0.957 81 D HN 0.103 nan 8.370 nan 0.000 0.484 82 M N 1.002 120.475 119.600 -0.212 0.000 2.108 82 M HA -0.141 4.340 4.480 0.002 0.000 0.261 82 M C 1.640 177.743 176.300 -0.328 0.000 1.066 82 M CA 1.516 56.525 55.300 -0.485 0.000 1.107 82 M CB -0.106 32.029 32.600 -0.775 0.000 1.356 82 M HN -0.077 nan 8.290 nan 0.000 0.406 83 E N -0.524 119.745 120.200 0.114 0.000 2.110 83 E HA -0.225 4.126 4.350 0.002 0.000 0.193 83 E C 1.967 178.827 176.600 0.433 0.000 0.988 83 E CA 1.300 58.000 56.400 0.500 0.000 0.804 83 E CB -0.154 29.805 29.700 0.431 0.000 0.745 83 E HN 0.564 nan 8.360 nan 0.000 0.458 84 K N 0.473 121.002 120.400 0.214 0.000 2.097 84 K HA -0.119 4.202 4.320 0.002 0.000 0.206 84 K C 2.142 178.852 176.600 0.183 0.000 1.049 84 K CA 0.975 57.383 56.287 0.203 0.000 0.933 84 K CB -0.080 32.471 32.500 0.085 0.000 0.717 84 K HN 0.144 nan 8.250 nan 0.000 0.442 85 I N -0.340 120.251 120.570 0.035 0.000 2.252 85 I HA -0.256 3.915 4.170 0.002 0.000 0.245 85 I C 2.116 178.274 176.117 0.069 0.000 1.102 85 I CA 0.965 62.269 61.300 0.007 0.000 1.385 85 I CB -0.232 37.661 38.000 -0.178 0.000 1.064 85 I HN 0.309 nan 8.210 nan 0.000 0.414 86 W N 0.639 121.929 121.300 -0.017 0.000 2.358 86 W HA -0.220 4.436 4.660 -0.007 0.000 0.303 86 W C 2.766 179.042 176.519 -0.406 0.000 1.208 86 W CA 1.656 58.768 57.345 -0.389 0.000 1.274 86 W CB -1.341 27.867 29.460 -0.419 0.000 1.138 86 W HN 0.333 nan 8.180 nan 0.000 0.515 87 H N -1.257 118.012 119.070 0.330 0.000 2.353 87 H HA -0.210 4.346 4.556 0.001 0.000 0.300 87 H C 2.195 177.653 175.328 0.217 0.000 1.090 87 H CA 2.606 58.913 56.048 0.433 0.000 1.327 87 H CB -0.671 29.389 29.762 0.497 0.000 1.383 87 H HN 0.142 nan 8.280 nan 0.000 0.508 88 H N -0.735 118.279 119.070 -0.092 0.000 2.387 88 H HA -0.084 4.473 4.556 0.000 0.000 0.299 88 H C 1.958 177.133 175.328 -0.256 0.000 1.090 88 H CA 2.219 58.135 56.048 -0.221 0.000 1.332 88 H CB -0.199 29.470 29.762 -0.155 0.000 1.386 88 H HN 0.386 nan 8.280 nan 0.000 0.516 89 T N 0.137 114.612 114.554 -0.132 0.000 2.708 89 T HA -0.131 4.220 4.350 0.002 0.000 0.266 89 T C 1.541 176.103 174.700 -0.230 0.000 1.037 89 T CA 1.565 63.566 62.100 -0.164 0.000 1.146 89 T CB -0.392 68.384 68.868 -0.152 0.000 0.865 89 T HN 0.193 nan 8.240 nan 0.000 0.435 90 F N 0.476 120.363 119.950 -0.106 0.000 2.098 90 F HA 0.086 4.612 4.527 -0.003 0.000 0.294 90 F C 3.049 178.762 175.800 -0.145 0.000 1.107 90 F CA 0.857 58.785 58.000 -0.119 0.000 1.234 90 F CB -1.589 37.371 39.000 -0.067 0.000 1.002 90 F HN 0.328 nan 8.300 nan 0.000 0.472 91 Y N 0.070 120.339 120.300 -0.052 0.000 2.153 91 Y HA -0.069 4.482 4.550 0.002 0.000 0.289 91 Y C 2.251 178.038 175.900 -0.188 0.000 1.119 91 Y CA 1.888 59.911 58.100 -0.129 0.000 1.116 91 Y CB -1.476 36.800 38.460 -0.306 0.000 1.004 91 Y HN 0.164 nan 8.280 nan 0.000 0.501 92 N N -0.843 117.637 118.700 -0.365 0.000 2.290 92 N HA -0.088 4.653 4.740 0.002 0.000 0.179 92 N C 1.565 176.847 175.510 -0.380 0.000 1.016 92 N CA 0.992 53.795 53.050 -0.413 0.000 0.871 92 N CB 0.094 38.156 38.487 -0.708 0.000 0.987 92 N HN 0.544 nan 8.380 nan 0.000 0.431 93 E N 0.610 120.556 120.200 -0.423 0.000 2.099 93 E HA 0.087 4.438 4.350 0.002 0.000 0.191 93 E C 1.782 178.303 176.600 -0.132 0.000 0.962 93 E CA 0.610 56.834 56.400 -0.293 0.000 0.826 93 E CB 0.137 29.652 29.700 -0.309 0.000 0.788 93 E HN 0.342 nan 8.360 nan 0.000 0.461 94 L N 0.260 121.424 121.223 -0.098 0.000 2.513 94 L HA 0.182 4.523 4.340 0.002 0.000 0.222 94 L C 0.032 176.968 176.870 0.110 0.000 1.096 94 L CA -0.070 54.757 54.840 -0.021 0.000 0.857 94 L CB 0.190 42.155 42.059 -0.156 0.000 1.026 94 L HN -0.045 nan 8.230 nan 0.000 0.469 95 R N 0.550 121.076 120.500 0.042 0.000 3.261 95 R HA -0.114 4.227 4.340 0.002 0.000 0.257 95 R C -0.655 175.708 176.300 0.106 0.000 1.014 95 R CA 0.697 56.833 56.100 0.059 0.000 0.681 95 R CB -2.630 27.704 30.300 0.056 0.000 1.155 95 R HN 0.326 nan 8.270 nan 0.000 0.424 96 V N -4.007 115.971 119.914 0.107 0.000 3.040 96 V HA 0.960 5.081 4.120 0.002 0.000 0.312 96 V C 0.054 176.216 176.094 0.114 0.000 1.115 96 V CA -0.777 61.593 62.300 0.118 0.000 0.998 96 V CB 2.650 34.462 31.823 -0.018 0.000 1.042 96 V HN 0.314 nan 8.190 nan 0.000 0.433 97 A N 3.234 126.137 122.820 0.138 0.000 2.249 97 A HA 0.789 5.110 4.320 0.002 0.000 0.314 97 A C -1.361 176.238 177.584 0.025 0.000 1.290 97 A CA -1.665 50.422 52.037 0.083 0.000 0.893 97 A CB 0.756 19.802 19.000 0.077 0.000 1.165 97 A HN 0.792 nan 8.150 nan 0.000 0.530 98 P HA -0.184 nan 4.420 nan 0.000 0.222 98 P C 0.929 178.108 177.300 -0.201 0.000 1.147 98 P CA 1.081 63.915 63.100 -0.445 0.000 0.790 98 P CB 0.212 31.305 31.700 -1.011 0.000 0.780 99 E N 0.953 121.092 120.200 -0.101 0.000 2.333 99 E HA -0.185 4.166 4.350 0.002 0.000 0.198 99 E C 1.096 177.635 176.600 -0.100 0.000 1.007 99 E CA 1.053 57.408 56.400 -0.075 0.000 0.845 99 E CB -0.766 28.914 29.700 -0.033 0.000 0.766 99 E HN 0.456 nan 8.360 nan 0.000 0.507 100 E N -0.017 120.111 120.200 -0.120 0.000 2.481 100 E HA 0.095 4.446 4.350 0.002 0.000 0.198 100 E C -0.101 176.197 176.600 -0.502 0.000 1.027 100 E CA 0.043 56.272 56.400 -0.284 0.000 0.900 100 E CB 0.316 29.817 29.700 -0.331 0.000 0.993 100 E HN 0.327 nan 8.360 nan 0.000 0.482 101 H N 0.450 119.433 119.070 -0.146 0.000 2.782 101 H HA 0.257 4.813 4.556 0.000 0.000 0.347 101 H C -2.623 172.559 175.328 -0.242 0.000 1.038 101 H CA -2.348 53.610 56.048 -0.149 0.000 1.255 101 H CB 1.679 31.396 29.762 -0.075 0.000 1.623 101 H HN -0.100 nan 8.280 nan 0.000 0.525 102 P HA -0.012 nan 4.420 nan 0.000 0.265 102 P C -0.301 176.844 177.300 -0.259 0.000 1.187 102 P CA 0.383 63.169 63.100 -0.522 0.000 0.766 102 P CB 0.597 31.576 31.700 -1.202 0.000 0.820 103 T N 3.491 117.969 114.554 -0.127 0.000 2.881 103 T HA 0.442 4.792 4.350 0.002 0.000 0.291 103 T C -0.494 174.411 174.700 0.341 0.000 0.990 103 T CA -0.471 61.687 62.100 0.096 0.000 0.976 103 T CB 0.505 69.353 68.868 -0.033 0.000 0.970 103 T HN 0.230 nan 8.240 nan 0.000 0.438 104 L N 5.274 126.738 121.223 0.402 0.000 2.275 104 L HA 0.684 5.025 4.340 0.002 0.000 0.288 104 L C -1.194 175.775 176.870 0.164 0.000 1.046 104 L CA -0.527 54.520 54.840 0.346 0.000 0.805 104 L CB 0.368 42.557 42.059 0.215 0.000 1.193 104 L HN 0.579 nan 8.230 nan 0.000 0.426 105 L N 3.391 124.695 121.223 0.136 0.000 2.304 105 L HA 0.715 5.056 4.340 0.002 0.000 0.268 105 L C 0.144 177.062 176.870 0.080 0.000 1.010 105 L CA -0.669 54.226 54.840 0.092 0.000 0.813 105 L CB 2.203 44.299 42.059 0.062 0.000 1.315 105 L HN 0.654 nan 8.230 nan 0.000 0.445 106 T N -2.132 112.471 114.554 0.081 0.000 2.930 106 T HA 0.720 5.071 4.350 0.002 0.000 0.290 106 T C -0.880 173.854 174.700 0.057 0.000 1.052 106 T CA -0.724 61.403 62.100 0.046 0.000 1.017 106 T CB 2.230 71.115 68.868 0.028 0.000 1.137 106 T HN 0.779 nan 8.240 nan 0.000 0.511 107 E N 0.567 120.780 120.200 0.021 0.000 2.429 107 E HA 0.650 5.001 4.350 0.002 0.000 0.276 107 E C -0.767 175.816 176.600 -0.028 0.000 0.953 107 E CA -1.641 54.773 56.400 0.023 0.000 0.787 107 E CB 1.632 31.353 29.700 0.035 0.000 1.307 107 E HN 0.893 nan 8.360 nan 0.000 0.458 108 A N 1.479 124.278 122.820 -0.034 0.000 2.445 108 A HA 0.295 4.616 4.320 0.002 0.000 0.242 108 A C -1.726 175.729 177.584 -0.216 0.000 1.075 108 A CA -1.035 50.924 52.037 -0.130 0.000 0.777 108 A CB -0.274 18.700 19.000 -0.043 0.000 1.013 108 A HN 0.595 nan 8.150 nan 0.000 0.493 109 P HA -0.048 nan 4.420 nan 0.000 0.219 109 P C -0.321 176.865 177.300 -0.190 0.000 1.146 109 P CA 1.168 64.074 63.100 -0.324 0.000 0.808 109 P CB 0.017 31.452 31.700 -0.442 0.000 0.779 110 L N -0.510 120.612 121.223 -0.167 0.000 2.342 110 L HA 0.469 4.810 4.340 0.002 0.000 0.276 110 L C -0.192 176.691 176.870 0.022 0.000 0.997 110 L CA -0.657 54.173 54.840 -0.017 0.000 0.838 110 L CB 1.356 43.449 42.059 0.056 0.000 1.224 110 L HN -0.205 nan 8.230 nan 0.000 0.416 111 N N 3.915 122.637 118.700 0.037 0.000 2.430 111 N HA 0.483 5.224 4.740 0.002 0.000 0.290 111 N C -2.770 172.798 175.510 0.096 0.000 1.063 111 N CA -1.544 51.550 53.050 0.072 0.000 0.883 111 N CB 2.416 40.945 38.487 0.070 0.000 1.465 111 N HN 0.134 nan 8.380 nan 0.000 0.493 112 P HA 0.053 nan 4.420 nan 0.000 0.266 112 P C 0.705 178.085 177.300 0.132 0.000 1.195 112 P CA -0.072 63.097 63.100 0.116 0.000 0.768 112 P CB 0.853 32.628 31.700 0.125 0.000 0.838 113 K N 2.926 123.397 120.400 0.118 0.000 2.044 113 K HA -0.257 4.064 4.320 0.002 0.000 0.210 113 K C 1.751 178.421 176.600 0.117 0.000 1.049 113 K CA 1.938 58.300 56.287 0.126 0.000 0.927 113 K CB -0.630 31.927 32.500 0.096 0.000 0.713 113 K HN 0.475 nan 8.250 nan 0.000 0.443 114 A N 1.106 123.986 122.820 0.099 0.000 1.978 114 A HA -0.199 4.122 4.320 0.002 0.000 0.220 114 A C 1.670 179.314 177.584 0.101 0.000 1.170 114 A CA 2.011 54.093 52.037 0.076 0.000 0.636 114 A CB -0.668 18.370 19.000 0.063 0.000 0.810 114 A HN 0.493 nan 8.150 nan 0.000 0.448 115 N N -0.316 118.509 118.700 0.209 0.000 2.270 115 N HA -0.073 4.668 4.740 0.002 0.000 0.181 115 N C 1.787 177.499 175.510 0.337 0.000 1.016 115 N CA 1.255 54.536 53.050 0.385 0.000 0.870 115 N CB -0.299 38.457 38.487 0.450 0.000 0.979 115 N HN 0.543 nan 8.380 nan 0.000 0.431 116 R N 0.902 121.539 120.500 0.228 0.000 2.075 116 R HA -0.028 4.313 4.340 0.002 0.000 0.232 116 R C 1.713 178.114 176.300 0.169 0.000 1.126 116 R CA 1.108 57.324 56.100 0.193 0.000 0.963 116 R CB -0.299 30.093 30.300 0.154 0.000 0.858 116 R HN 0.434 nan 8.270 nan 0.000 0.435 117 E N 0.837 121.117 120.200 0.134 0.000 2.110 117 E HA -0.195 4.156 4.350 0.002 0.000 0.193 117 E C 1.977 178.622 176.600 0.075 0.000 0.988 117 E CA 0.997 57.465 56.400 0.113 0.000 0.804 117 E CB 0.010 29.755 29.700 0.075 0.000 0.745 117 E HN 0.238 nan 8.360 nan 0.000 0.458 118 K N 0.944 121.325 120.400 -0.032 0.000 2.062 118 K HA -0.104 4.217 4.320 0.002 0.000 0.205 118 K C 2.275 178.852 176.600 -0.039 0.000 1.051 118 K CA 0.962 57.106 56.287 -0.237 0.000 0.941 118 K CB -0.050 31.929 32.500 -0.869 0.000 0.719 118 K HN 0.052 nan 8.250 nan 0.000 0.440 119 M N 0.549 120.279 119.600 0.216 0.000 2.080 119 M HA -0.203 4.278 4.480 0.002 0.000 0.260 119 M C 1.503 177.877 176.300 0.124 0.000 1.068 119 M CA 2.071 57.587 55.300 0.359 0.000 1.109 119 M CB -0.287 32.554 32.600 0.402 0.000 1.342 119 M HN 0.120 nan 8.290 nan 0.000 0.405 120 T N 0.358 114.996 114.554 0.140 0.000 2.674 120 T HA -0.253 4.098 4.350 0.002 0.000 0.265 120 T C 1.679 176.465 174.700 0.145 0.000 1.039 120 T CA 1.909 64.107 62.100 0.164 0.000 1.150 120 T CB -0.421 68.617 68.868 0.283 0.000 0.864 120 T HN 0.577 nan 8.240 nan 0.000 0.427 121 Q N 0.314 120.216 119.800 0.171 0.000 2.096 121 Q HA -0.114 4.227 4.340 0.002 0.000 0.204 121 Q C 2.289 178.321 176.000 0.053 0.000 0.982 121 Q CA 1.469 57.358 55.803 0.144 0.000 0.850 121 Q CB -0.326 28.505 28.738 0.155 0.000 0.901 121 Q HN 0.545 nan 8.270 nan 0.000 0.422 122 I N 0.072 120.691 120.570 0.082 0.000 2.252 122 I HA -0.286 3.885 4.170 0.002 0.000 0.245 122 I C 2.376 178.563 176.117 0.117 0.000 1.102 122 I CA 0.746 62.128 61.300 0.137 0.000 1.385 122 I CB -0.192 38.014 38.000 0.344 0.000 1.064 122 I HN 0.344 nan 8.210 nan 0.000 0.414 123 M N -0.436 119.150 119.600 -0.023 0.000 2.117 123 M HA -0.169 4.312 4.480 0.002 0.000 0.262 123 M C 2.314 178.456 176.300 -0.264 0.000 1.065 123 M CA 2.016 57.223 55.300 -0.154 0.000 1.114 123 M CB -0.911 31.424 32.600 -0.442 0.000 1.361 123 M HN 0.153 nan 8.290 nan 0.000 0.408 124 F N 0.487 120.291 119.950 -0.244 0.000 2.219 124 F HA -0.050 4.472 4.527 -0.009 0.000 0.294 124 F C 2.407 178.071 175.800 -0.226 0.000 1.086 124 F CA 1.063 58.844 58.000 -0.365 0.000 1.330 124 F CB -0.428 37.999 39.000 -0.954 0.000 1.047 124 F HN 0.227 nan 8.300 nan 0.000 0.495 125 E N -1.108 119.086 120.200 -0.010 0.000 2.190 125 E HA -0.046 4.305 4.350 0.002 0.000 0.191 125 E C 1.859 178.446 176.600 -0.022 0.000 0.978 125 E CA 1.383 57.798 56.400 0.026 0.000 0.839 125 E CB -0.066 29.676 29.700 0.070 0.000 0.787 125 E HN 0.248 nan 8.360 nan 0.000 0.473 126 T N -0.009 114.501 114.554 -0.073 0.000 2.983 126 T HA 0.047 4.398 4.350 0.002 0.000 0.250 126 T C 1.103 175.594 174.700 -0.349 0.000 1.037 126 T CA 0.503 62.463 62.100 -0.234 0.000 1.142 126 T CB -0.027 68.650 68.868 -0.318 0.000 0.876 126 T HN 0.026 nan 8.240 nan 0.000 0.455 127 F N 1.493 121.439 119.950 -0.008 0.000 2.749 127 F HA 0.322 4.848 4.527 -0.001 0.000 0.300 127 F C 0.792 176.523 175.800 -0.115 0.000 1.103 127 F CA -0.544 57.429 58.000 -0.046 0.000 1.342 127 F CB -0.824 38.140 39.000 -0.060 0.000 1.098 127 F HN 0.094 nan 8.300 nan 0.000 0.586 128 N N -0.294 118.423 118.700 0.027 0.000 2.735 128 N HA -0.167 4.574 4.740 0.002 0.000 0.248 128 N C -0.226 175.265 175.510 -0.033 0.000 1.083 128 N CA 0.363 53.419 53.050 0.011 0.000 0.703 128 N CB -1.646 36.849 38.487 0.012 0.000 1.005 128 N HN 0.166 nan 8.380 nan 0.000 0.550 129 V N -2.001 117.830 119.914 -0.138 0.000 2.872 129 V HA 0.156 4.277 4.120 0.002 0.000 0.307 129 V C -0.623 175.417 176.094 -0.090 0.000 1.072 129 V CA -0.627 61.541 62.300 -0.220 0.000 1.148 129 V CB 0.832 32.406 31.823 -0.415 0.000 0.954 129 V HN -0.000 nan 8.190 nan 0.000 0.490 130 P HA 0.216 nan 4.420 nan 0.000 0.222 130 P C 0.307 177.640 177.300 0.055 0.000 1.153 130 P CA 1.585 64.677 63.100 -0.014 0.000 0.798 130 P CB 0.340 31.976 31.700 -0.106 0.000 0.796 131 A N -0.723 122.059 122.820 -0.063 0.000 2.605 131 A HA 0.764 5.085 4.320 0.002 0.000 0.294 131 A C -1.071 176.466 177.584 -0.079 0.000 1.062 131 A CA -0.570 51.469 52.037 0.003 0.000 0.682 131 A CB 1.107 19.932 19.000 -0.293 0.000 1.278 131 A HN 0.093 nan 8.150 nan 0.000 0.410 132 M N -0.103 119.650 119.600 0.256 0.000 2.682 132 M HA 0.865 5.345 4.480 0.002 0.000 0.272 132 M C -1.458 175.214 176.300 0.619 0.000 1.232 132 M CA -0.507 54.994 55.300 0.336 0.000 0.849 132 M CB 1.456 33.973 32.600 -0.139 0.000 1.695 132 M HN 1.163 nan 8.290 nan 0.000 0.481 133 Y N -0.098 120.432 120.300 0.382 0.000 2.552 133 Y HA 0.793 5.347 4.550 0.007 0.000 0.337 133 Y C -2.218 173.759 175.900 0.127 0.000 1.094 133 Y CA -1.030 57.195 58.100 0.208 0.000 1.028 133 Y CB 2.108 40.631 38.460 0.105 0.000 1.321 133 Y HN 0.908 nan 8.280 nan 0.000 0.456 134 V N 5.078 124.728 119.914 -0.439 0.000 2.531 134 V HA 0.940 5.061 4.120 0.002 0.000 0.301 134 V C -1.221 174.701 176.094 -0.287 0.000 1.034 134 V CA -0.039 62.138 62.300 -0.206 0.000 0.865 134 V CB 1.008 32.766 31.823 -0.108 0.000 0.995 134 V HN 1.035 nan 8.190 nan 0.000 0.424 135 A N 6.622 129.447 122.820 0.009 0.000 2.355 135 A HA 0.822 5.143 4.320 0.002 0.000 0.324 135 A C -0.424 177.149 177.584 -0.018 0.000 1.117 135 A CA -0.847 51.231 52.037 0.069 0.000 0.785 135 A CB 1.083 20.165 19.000 0.136 0.000 1.254 135 A HN 0.868 nan 8.150 nan 0.000 0.453 136 I N 2.019 122.562 120.570 -0.045 0.000 2.598 136 I HA -0.047 4.124 4.170 0.002 0.000 0.284 136 I C 1.464 177.511 176.117 -0.115 0.000 1.140 136 I CA 0.181 61.432 61.300 -0.082 0.000 1.420 136 I CB 0.876 38.825 38.000 -0.085 0.000 1.387 136 I HN 0.902 nan 8.210 nan 0.000 0.553 137 Q N 4.676 124.418 119.800 -0.098 0.000 2.061 137 Q HA -0.244 4.096 4.340 0.002 0.000 0.204 137 Q C 2.281 178.213 176.000 -0.114 0.000 0.984 137 Q CA 2.260 58.012 55.803 -0.085 0.000 0.846 137 Q CB -0.164 28.544 28.738 -0.050 0.000 0.902 137 Q HN 0.912 nan 8.270 nan 0.000 0.421 138 A N 0.074 122.824 122.820 -0.117 0.000 1.933 138 A HA -0.150 4.171 4.320 0.002 0.000 0.218 138 A C 2.316 179.790 177.584 -0.184 0.000 1.175 138 A CA 1.396 53.367 52.037 -0.111 0.000 0.628 138 A CB -0.675 18.277 19.000 -0.081 0.000 0.814 138 A HN 0.232 nan 8.150 nan 0.000 0.444 139 V N 0.236 119.996 119.914 -0.256 0.000 2.295 139 V HA -0.268 3.852 4.120 0.002 0.000 0.246 139 V C 2.555 178.198 176.094 -0.752 0.000 1.049 139 V CA 1.953 63.971 62.300 -0.470 0.000 1.024 139 V CB -0.825 30.730 31.823 -0.447 0.000 0.648 139 V HN 0.586 nan 8.190 nan 0.000 0.447 140 L N -0.205 120.701 121.223 -0.529 0.000 2.042 140 L HA -0.185 4.156 4.340 0.002 0.000 0.210 140 L C 2.645 179.378 176.870 -0.228 0.000 1.076 140 L CA 1.744 56.341 54.840 -0.406 0.000 0.749 140 L CB -0.774 41.157 42.059 -0.215 0.000 0.893 140 L HN 0.296 nan 8.230 nan 0.000 0.432 141 S N 0.043 115.646 115.700 -0.161 0.000 2.383 141 S HA -0.187 4.284 4.470 0.002 0.000 0.229 141 S C 1.864 176.433 174.600 -0.053 0.000 1.030 141 S CA 1.310 59.468 58.200 -0.069 0.000 1.002 141 S CB -0.307 62.865 63.200 -0.047 0.000 0.829 141 S HN 0.240 nan 8.310 nan 0.000 0.467 142 L N 0.820 121.977 121.223 -0.110 0.000 2.017 142 L HA -0.093 4.248 4.340 0.002 0.000 0.208 142 L C 1.967 178.886 176.870 0.082 0.000 1.073 142 L CA 1.777 56.597 54.840 -0.033 0.000 0.745 142 L CB -0.807 41.213 42.059 -0.064 0.000 0.894 142 L HN 0.244 nan 8.230 nan 0.000 0.432 143 Y N 0.064 120.323 120.300 -0.068 0.000 2.151 143 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 143 Y C 2.639 178.501 175.900 -0.063 0.000 1.166 143 Y CA 0.747 58.795 58.100 -0.086 0.000 1.163 143 Y CB -1.740 36.641 38.460 -0.132 0.000 0.974 143 Y HN 0.324 nan 8.280 nan 0.000 0.511 144 A N -0.296 122.592 122.820 0.113 0.000 2.070 144 A HA -0.144 4.177 4.320 0.002 0.000 0.220 144 A C 2.328 179.948 177.584 0.059 0.000 1.159 144 A CA 1.750 53.829 52.037 0.069 0.000 0.656 144 A CB -0.891 18.147 19.000 0.062 0.000 0.800 144 A HN 0.460 nan 8.150 nan 0.000 0.453 145 S N -1.799 113.935 115.700 0.057 0.000 2.593 145 S HA 0.375 4.845 4.470 0.002 0.000 0.217 145 S C 1.286 175.911 174.600 0.042 0.000 0.966 145 S CA 1.001 59.229 58.200 0.047 0.000 0.914 145 S CB -0.398 62.828 63.200 0.043 0.000 0.776 145 S HN 1.918 nan 8.310 nan 0.000 0.523 146 G N 0.904 109.730 108.800 0.042 0.000 2.137 146 G HA2 -0.226 3.735 3.960 0.002 0.000 0.237 146 G HA3 -0.226 3.735 3.960 0.002 0.000 0.237 146 G C -0.049 174.861 174.900 0.017 0.000 1.002 146 G CA -0.096 45.016 45.100 0.020 0.000 0.702 146 G HN 0.625 nan 8.290 nan 0.000 0.515 147 R N -0.966 119.560 120.500 0.044 0.000 2.803 147 R HA 0.694 5.035 4.340 0.002 0.000 0.276 147 R C 1.180 177.525 176.300 0.076 0.000 0.978 147 R CA -0.103 56.021 56.100 0.041 0.000 0.939 147 R CB 1.310 31.639 30.300 0.047 0.000 1.179 147 R HN 0.283 nan 8.270 nan 0.000 0.472 148 T N -3.371 111.199 114.554 0.026 0.000 3.040 148 T HA 0.166 4.517 4.350 0.002 0.000 0.266 148 T C 0.298 175.001 174.700 0.006 0.000 1.005 148 T CA -0.050 62.078 62.100 0.048 0.000 0.906 148 T CB 0.522 69.360 68.868 -0.050 0.000 1.082 148 T HN 0.381 nan 8.240 nan 0.000 0.531 149 T N 1.120 115.666 114.554 -0.014 0.000 2.881 149 T HA 0.744 5.094 4.350 0.002 0.000 0.290 149 T C -0.150 174.579 174.700 0.050 0.000 1.000 149 T CA -0.220 61.878 62.100 -0.004 0.000 0.978 149 T CB 1.628 70.452 68.868 -0.074 0.000 0.997 149 T HN 0.709 nan 8.240 nan 0.000 0.443 150 G N 1.483 110.326 108.800 0.072 0.000 2.320 150 G HA2 0.434 4.395 3.960 0.002 0.000 0.297 150 G HA3 0.434 4.395 3.960 0.002 0.000 0.297 150 G C -2.155 172.772 174.900 0.045 0.000 1.344 150 G CA -0.830 44.306 45.100 0.061 0.000 0.851 150 G HN 0.851 nan 8.290 nan 0.000 0.567 151 I N 0.584 121.172 120.570 0.030 0.000 2.436 151 I HA 0.673 4.844 4.170 0.002 0.000 0.289 151 I C -0.681 175.447 176.117 0.018 0.000 1.010 151 I CA -1.050 60.258 61.300 0.013 0.000 1.098 151 I CB 1.617 39.609 38.000 -0.013 0.000 1.266 151 I HN 0.354 nan 8.210 nan 0.000 0.434 152 V N 7.810 127.729 119.914 0.009 0.000 2.481 152 V HA 0.329 4.450 4.120 0.002 0.000 0.286 152 V C -0.278 175.828 176.094 0.019 0.000 1.042 152 V CA -0.651 61.654 62.300 0.009 0.000 0.928 152 V CB 1.630 33.445 31.823 -0.013 0.000 0.986 152 V HN 0.557 nan 8.190 nan 0.000 0.462 153 L N 4.456 125.695 121.223 0.026 0.000 2.276 153 L HA 0.611 4.952 4.340 0.002 0.000 0.286 153 L C -0.672 176.212 176.870 0.024 0.000 1.024 153 L CA 0.193 55.049 54.840 0.027 0.000 0.826 153 L CB 1.146 43.221 42.059 0.028 0.000 1.211 153 L HN 0.658 nan 8.230 nan 0.000 0.422 154 D N 2.846 123.266 120.400 0.033 0.000 2.381 154 D HA 0.451 5.092 4.640 0.002 0.000 0.235 154 D C -1.356 174.966 176.300 0.036 0.000 1.068 154 D CA 0.103 54.122 54.000 0.032 0.000 0.832 154 D CB 1.577 42.400 40.800 0.037 0.000 1.101 154 D HN 0.402 nan 8.370 nan 0.000 0.515 155 S N 2.425 118.133 115.700 0.014 0.000 2.707 155 S HA 0.760 5.231 4.470 0.002 0.000 0.303 155 S C 0.051 174.648 174.600 -0.004 0.000 1.132 155 S CA -0.415 57.787 58.200 0.003 0.000 1.046 155 S CB 0.820 64.019 63.200 -0.002 0.000 1.004 155 S HN 0.509 nan 8.310 nan 0.000 0.483 156 G N 2.432 111.229 108.800 -0.005 0.000 3.247 156 G HA2 0.290 4.250 3.960 0.002 0.000 0.163 156 G HA3 0.290 4.250 3.960 0.002 0.000 0.163 156 G C 0.051 174.936 174.900 -0.026 0.000 1.206 156 G CA -0.181 44.906 45.100 -0.022 0.000 0.918 156 G HN 0.602 nan 8.290 nan 0.000 0.625 157 D N -1.448 118.929 120.400 -0.038 0.000 2.305 157 D HA 0.157 4.798 4.640 0.002 0.000 0.206 157 D C 2.016 178.280 176.300 -0.060 0.000 0.974 157 D CA 1.388 55.356 54.000 -0.054 0.000 0.871 157 D CB 0.152 40.909 40.800 -0.072 0.000 0.947 157 D HN 0.358 nan 8.370 nan 0.000 0.516 158 G N -0.834 107.945 108.800 -0.036 0.000 2.692 158 G HA2 0.333 4.294 3.960 0.002 0.000 0.201 158 G HA3 0.333 4.294 3.960 0.002 0.000 0.201 158 G C -0.110 174.866 174.900 0.127 0.000 1.063 158 G CA 0.190 45.289 45.100 -0.003 0.000 0.790 158 G HN 0.183 nan 8.290 nan 0.000 0.599 159 V N -0.103 119.842 119.914 0.051 0.000 3.204 159 V HA 0.715 4.836 4.120 0.002 0.000 0.298 159 V C -1.561 174.496 176.094 -0.061 0.000 1.328 159 V CA -0.404 61.888 62.300 -0.013 0.000 1.035 159 V CB 2.274 34.105 31.823 0.014 0.000 1.095 159 V HN 0.059 nan 8.190 nan 0.000 0.442 160 T N 3.115 117.558 114.554 -0.185 0.000 2.861 160 T HA 0.753 5.104 4.350 0.002 0.000 0.287 160 T C -1.472 173.037 174.700 -0.319 0.000 1.003 160 T CA -0.281 61.728 62.100 -0.150 0.000 0.977 160 T CB 1.192 69.986 68.868 -0.122 0.000 0.996 160 T HN 0.811 nan 8.240 nan 0.000 0.448 161 H N 0.986 120.037 119.070 -0.032 0.000 2.821 161 H HA 0.502 5.059 4.556 0.002 0.000 0.373 161 H C -0.324 174.986 175.328 -0.030 0.000 1.165 161 H CA -0.844 55.185 56.048 -0.032 0.000 1.154 161 H CB 1.327 31.073 29.762 -0.026 0.000 1.765 161 H HN 0.336 nan 8.280 nan 0.000 0.549 162 N N 1.283 120.042 118.700 0.099 0.000 2.400 162 N HA 0.346 5.087 4.740 0.002 0.000 0.288 162 N C -1.262 174.276 175.510 0.048 0.000 1.024 162 N CA -0.348 52.733 53.050 0.051 0.000 0.894 162 N CB 2.311 40.807 38.487 0.015 0.000 1.173 162 N HN 0.182 nan 8.380 nan 0.000 0.487 163 V N 4.258 124.187 119.914 0.024 0.000 2.398 163 V HA 0.332 4.453 4.120 0.002 0.000 0.282 163 V C -2.307 173.789 176.094 0.004 0.000 1.014 163 V CA -1.499 60.805 62.300 0.006 0.000 0.838 163 V CB 1.810 33.621 31.823 -0.020 0.000 1.018 163 V HN 0.515 nan 8.190 nan 0.000 0.432 164 P HA 0.582 nan 4.420 nan 0.000 0.284 164 P C -0.851 176.482 177.300 0.056 0.000 1.253 164 P CA -0.268 62.845 63.100 0.020 0.000 0.800 164 P CB 1.731 33.431 31.700 -0.000 0.000 0.961 165 I N 3.139 123.760 120.570 0.085 0.000 2.569 165 I HA 0.352 4.523 4.170 0.002 0.000 0.290 165 I C -1.065 175.170 176.117 0.197 0.000 1.088 165 I CA -0.864 60.505 61.300 0.115 0.000 1.047 165 I CB 2.205 40.233 38.000 0.046 0.000 1.237 165 I HN 0.278 nan 8.210 nan 0.000 0.421 166 Y N 5.303 125.661 120.300 0.096 0.000 2.373 166 Y HA 0.314 4.864 4.550 0.001 0.000 0.336 166 Y C 0.158 176.147 175.900 0.148 0.000 0.979 166 Y CA -0.647 57.511 58.100 0.098 0.000 1.080 166 Y CB 1.221 39.726 38.460 0.076 0.000 1.190 166 Y HN 0.632 nan 8.280 nan 0.000 0.446 167 E N 4.021 123.984 120.200 -0.394 0.000 2.360 167 E HA -0.272 4.079 4.350 0.002 0.000 0.238 167 E C 1.037 177.675 176.600 0.063 0.000 1.186 167 E CA 1.384 57.669 56.400 -0.192 0.000 0.719 167 E CB -1.560 28.065 29.700 -0.125 0.000 1.236 167 E HN 1.266 nan 8.360 nan 0.000 0.386 168 G N -1.358 107.475 108.800 0.055 0.000 2.232 168 G HA2 -0.323 3.638 3.960 0.002 0.000 0.226 168 G HA3 -0.323 3.638 3.960 0.002 0.000 0.226 168 G C -0.160 174.645 174.900 -0.158 0.000 0.996 168 G CA 0.191 45.298 45.100 0.013 0.000 0.626 168 G HN 0.232 nan 8.290 nan 0.000 0.509 169 Y N 1.192 121.583 120.300 0.151 0.000 2.409 169 Y HA 0.711 5.261 4.550 -0.000 0.000 0.343 169 Y C 0.692 176.657 175.900 0.109 0.000 0.973 169 Y CA -0.435 57.750 58.100 0.143 0.000 1.064 169 Y CB 1.923 40.474 38.460 0.152 0.000 1.207 169 Y HN 0.475 nan 8.280 nan 0.000 0.452 170 A N 3.277 126.218 122.820 0.203 0.000 2.483 170 A HA 0.338 4.659 4.320 0.002 0.000 0.238 170 A C -0.698 176.975 177.584 0.147 0.000 1.070 170 A CA -0.234 51.880 52.037 0.127 0.000 0.770 170 A CB 0.081 19.119 19.000 0.062 0.000 1.008 170 A HN 0.588 nan 8.150 nan 0.000 0.497 171 L N 4.240 125.528 121.223 0.107 0.000 2.302 171 L HA 0.275 4.616 4.340 0.002 0.000 0.285 171 L C -1.558 175.357 176.870 0.075 0.000 1.090 171 L CA -1.657 53.240 54.840 0.096 0.000 0.866 171 L CB 0.376 42.479 42.059 0.074 0.000 1.244 171 L HN 0.489 nan 8.230 nan 0.000 0.435 172 P HA -0.124 nan 4.420 nan 0.000 0.218 172 P C 1.301 178.563 177.300 -0.064 0.000 1.149 172 P CA 1.284 64.379 63.100 -0.008 0.000 0.817 172 P CB 0.202 31.872 31.700 -0.050 0.000 0.785 173 H N -1.105 117.967 119.070 0.004 0.000 2.547 173 H HA 0.241 4.798 4.556 0.002 0.000 0.272 173 H C 1.416 176.738 175.328 -0.010 0.000 0.989 173 H CA 1.054 57.100 56.048 -0.003 0.000 1.214 173 H CB 0.141 29.896 29.762 -0.011 0.000 1.389 173 H HN 0.115 nan 8.280 nan 0.000 0.577 174 A N 0.698 123.564 122.820 0.077 0.000 2.348 174 A HA 0.194 4.515 4.320 0.002 0.000 0.224 174 A C 0.941 178.531 177.584 0.010 0.000 1.227 174 A CA -0.335 51.719 52.037 0.027 0.000 0.885 174 A CB -0.074 18.930 19.000 0.007 0.000 0.933 174 A HN 0.092 nan 8.150 nan 0.000 0.506 175 I N 1.706 122.284 120.570 0.014 0.000 2.648 175 I HA 0.088 4.259 4.170 0.002 0.000 0.284 175 I C 0.002 176.139 176.117 0.033 0.000 1.153 175 I CA 0.447 61.761 61.300 0.024 0.000 1.426 175 I CB 0.666 38.678 38.000 0.019 0.000 1.381 175 I HN 0.216 nan 8.210 nan 0.000 0.571 176 M N 6.589 126.218 119.600 0.048 0.000 2.535 176 M HA 0.493 4.974 4.480 0.002 0.000 0.314 176 M C -0.542 175.778 176.300 0.033 0.000 1.153 176 M CA -0.538 54.776 55.300 0.022 0.000 0.924 176 M CB 2.010 34.603 32.600 -0.012 0.000 1.710 176 M HN 0.534 nan 8.290 nan 0.000 0.451 177 R N 2.047 122.520 120.500 -0.045 0.000 2.621 177 R HA 0.782 5.123 4.340 0.002 0.000 0.292 177 R C -2.064 174.106 176.300 -0.216 0.000 0.969 177 R CA -0.643 55.324 56.100 -0.221 0.000 0.887 177 R CB 1.537 31.734 30.300 -0.171 0.000 1.180 177 R HN 0.582 nan 8.270 nan 0.000 0.450 178 L N 3.452 124.507 121.223 -0.279 0.000 2.362 178 L HA 0.301 4.642 4.340 0.002 0.000 0.275 178 L C 0.807 177.531 176.870 -0.243 0.000 0.998 178 L CA -0.267 54.445 54.840 -0.213 0.000 0.820 178 L CB 1.991 43.949 42.059 -0.169 0.000 1.270 178 L HN 0.711 nan 8.230 nan 0.000 0.415 179 D N 1.052 121.314 120.400 -0.230 0.000 2.178 179 D HA -0.100 4.541 4.640 0.002 0.000 0.201 179 D C 0.800 177.001 176.300 -0.165 0.000 0.980 179 D CA 1.044 54.877 54.000 -0.277 0.000 0.842 179 D CB 0.354 40.972 40.800 -0.303 0.000 0.948 179 D HN 0.238 nan 8.370 nan 0.000 0.472 180 L N 0.473 121.616 121.223 -0.133 0.000 2.513 180 L HA 0.267 4.608 4.340 0.002 0.000 0.272 180 L C -0.095 176.732 176.870 -0.070 0.000 1.187 180 L CA 0.238 55.022 54.840 -0.093 0.000 0.895 180 L CB 0.514 42.510 42.059 -0.105 0.000 1.147 180 L HN -0.034 nan 8.230 nan 0.000 0.483 181 A N 3.522 126.321 122.820 -0.035 0.000 2.791 181 A HA 0.628 4.949 4.320 0.002 0.000 0.309 181 A C 0.886 178.471 177.584 0.001 0.000 1.200 181 A CA -0.090 51.936 52.037 -0.017 0.000 0.635 181 A CB -0.183 18.811 19.000 -0.011 0.000 1.393 181 A HN 0.764 nan 8.150 nan 0.000 0.557 182 G N -0.448 108.356 108.800 0.006 0.000 2.422 182 G HA2 -0.177 3.784 3.960 0.002 0.000 0.218 182 G HA3 -0.177 3.784 3.960 0.002 0.000 0.218 182 G C 1.415 176.314 174.900 -0.003 0.000 1.146 182 G CA 1.418 46.529 45.100 0.020 0.000 0.769 182 G HN 0.747 nan 8.290 nan 0.000 0.547 183 R N 0.238 120.715 120.500 -0.039 0.000 2.096 183 R HA -0.072 4.269 4.340 0.002 0.000 0.235 183 R C 2.054 178.335 176.300 -0.031 0.000 1.127 183 R CA 1.542 57.605 56.100 -0.062 0.000 0.968 183 R CB -0.184 30.038 30.300 -0.130 0.000 0.861 183 R HN 0.220 nan 8.270 nan 0.000 0.440 184 D N 0.569 120.959 120.400 -0.016 0.000 2.123 184 D HA -0.179 4.462 4.640 0.002 0.000 0.196 184 D C 1.944 178.265 176.300 0.035 0.000 0.992 184 D CA 1.153 55.153 54.000 0.000 0.000 0.833 184 D CB -0.098 40.693 40.800 -0.016 0.000 0.954 184 D HN 0.305 nan 8.370 nan 0.000 0.455 185 L N 0.623 121.871 121.223 0.041 0.000 2.056 185 L HA -0.129 4.212 4.340 0.002 0.000 0.207 185 L C 2.541 179.455 176.870 0.074 0.000 1.078 185 L CA 1.071 55.962 54.840 0.087 0.000 0.749 185 L CB -0.738 41.383 42.059 0.104 0.000 0.901 185 L HN 0.005 nan 8.230 nan 0.000 0.433 186 T N -0.842 113.727 114.554 0.025 0.000 2.746 186 T HA -0.175 4.176 4.350 0.002 0.000 0.267 186 T C 1.445 176.124 174.700 -0.035 0.000 1.039 186 T CA 1.509 63.592 62.100 -0.027 0.000 1.142 186 T CB -0.256 68.585 68.868 -0.045 0.000 0.866 186 T HN 0.302 nan 8.240 nan 0.000 0.444 187 D N 0.080 120.481 120.400 0.001 0.000 2.123 187 D HA -0.090 4.551 4.640 0.002 0.000 0.196 187 D C 1.699 178.035 176.300 0.062 0.000 0.992 187 D CA 0.982 54.993 54.000 0.018 0.000 0.833 187 D CB -0.389 40.429 40.800 0.030 0.000 0.954 187 D HN 0.410 nan 8.370 nan 0.000 0.455 188 Y N 1.054 121.322 120.300 -0.052 0.000 2.220 188 Y HA -0.099 4.452 4.550 0.002 0.000 0.291 188 Y C 2.097 177.953 175.900 -0.073 0.000 1.129 188 Y CA 0.677 58.747 58.100 -0.050 0.000 1.161 188 Y CB -0.547 37.884 38.460 -0.049 0.000 0.997 188 Y HN -0.087 nan 8.280 nan 0.000 0.522 189 L N 0.402 121.514 121.223 -0.185 0.000 2.042 189 L HA -0.245 4.096 4.340 0.002 0.000 0.210 189 L C 2.563 179.266 176.870 -0.279 0.000 1.076 189 L CA 2.316 56.980 54.840 -0.295 0.000 0.749 189 L CB -0.858 41.070 42.059 -0.217 0.000 0.893 189 L HN 0.450 nan 8.230 nan 0.000 0.432 190 M N -0.887 118.581 119.600 -0.220 0.000 2.086 190 M HA -0.282 4.199 4.480 0.002 0.000 0.261 190 M C 2.384 178.641 176.300 -0.072 0.000 1.067 190 M CA 2.136 57.318 55.300 -0.197 0.000 1.116 190 M CB -0.232 32.291 32.600 -0.128 0.000 1.348 190 M HN 0.302 nan 8.290 nan 0.000 0.407 191 K N 0.810 121.170 120.400 -0.067 0.000 2.032 191 K HA -0.209 4.112 4.320 0.002 0.000 0.209 191 K C 1.845 178.399 176.600 -0.077 0.000 1.048 191 K CA 2.268 58.537 56.287 -0.030 0.000 0.927 191 K CB -0.578 31.939 32.500 0.027 0.000 0.712 191 K HN 0.699 nan 8.250 nan 0.000 0.441 192 I N -1.579 118.854 120.570 -0.229 0.000 2.617 192 I HA -0.136 4.034 4.170 0.002 0.000 0.256 192 I C 1.801 177.861 176.117 -0.096 0.000 1.167 192 I CA 0.887 62.051 61.300 -0.226 0.000 1.469 192 I CB -0.252 37.481 38.000 -0.445 0.000 1.098 192 I HN 0.059 nan 8.210 nan 0.000 0.436 193 L N 1.107 122.306 121.223 -0.041 0.000 2.093 193 L HA -0.098 4.243 4.340 0.002 0.000 0.208 193 L C 2.678 179.710 176.870 0.270 0.000 1.085 193 L CA 1.525 56.472 54.840 0.178 0.000 0.755 193 L CB -0.908 41.274 42.059 0.205 0.000 0.904 193 L HN 0.264 nan 8.230 nan 0.000 0.435 194 T N -0.643 114.031 114.554 0.201 0.000 2.788 194 T HA -0.193 4.158 4.350 0.002 0.000 0.268 194 T C 1.711 176.442 174.700 0.051 0.000 1.044 194 T CA 1.340 63.536 62.100 0.160 0.000 1.139 194 T CB -0.142 68.807 68.868 0.135 0.000 0.867 194 T HN 0.388 nan 8.240 nan 0.000 0.454 195 E N 0.391 120.602 120.200 0.018 0.000 2.150 195 E HA -0.088 4.263 4.350 0.002 0.000 0.193 195 E C 2.346 178.915 176.600 -0.052 0.000 0.985 195 E CA 0.574 56.965 56.400 -0.015 0.000 0.814 195 E CB -0.044 29.647 29.700 -0.015 0.000 0.752 195 E HN 0.095 nan 8.360 nan 0.000 0.466 196 R N -0.243 120.216 120.500 -0.069 0.000 2.235 196 R HA -0.051 4.289 4.340 0.002 0.000 0.213 196 R C 1.095 177.209 176.300 -0.310 0.000 1.059 196 R CA 1.374 57.379 56.100 -0.160 0.000 0.997 196 R CB 0.029 30.253 30.300 -0.126 0.000 0.884 196 R HN 0.245 nan 8.270 nan 0.000 0.462 197 G N -2.903 105.737 108.800 -0.266 0.000 2.227 197 G HA2 -0.206 3.755 3.960 0.002 0.000 0.168 197 G HA3 -0.206 3.755 3.960 0.002 0.000 0.168 197 G C -0.202 174.545 174.900 -0.255 0.000 1.006 197 G CA -0.168 44.771 45.100 -0.268 0.000 0.684 197 G HN 0.267 nan 8.290 nan 0.000 0.489 198 Y N 0.727 121.028 120.300 0.001 0.000 2.340 198 Y HA 0.672 5.223 4.550 0.001 0.000 0.327 198 Y C 0.980 176.791 175.900 -0.149 0.000 1.321 198 Y CA 0.026 58.075 58.100 -0.084 0.000 1.433 198 Y CB 1.543 40.007 38.460 0.006 0.000 1.373 198 Y HN 0.158 nan 8.280 nan 0.000 0.538 199 S N 0.856 116.410 115.700 -0.243 0.000 2.594 199 S HA 0.627 5.098 4.470 0.002 0.000 0.296 199 S C -1.666 172.605 174.600 -0.548 0.000 1.124 199 S CA -0.574 57.486 58.200 -0.233 0.000 1.011 199 S CB 0.016 63.128 63.200 -0.148 0.000 1.016 199 S HN 0.464 nan 8.310 nan 0.000 0.485 200 F N 4.277 124.250 119.950 0.038 0.000 2.959 200 F HA 0.296 4.824 4.527 0.002 0.000 0.379 200 F C 0.730 176.539 175.800 0.015 0.000 1.215 200 F CA -0.732 57.280 58.000 0.020 0.000 1.190 200 F CB 1.615 40.619 39.000 0.006 0.000 1.574 200 F HN 0.469 nan 8.300 nan 0.000 0.575 201 V N -2.117 117.870 119.914 0.120 0.000 3.548 201 V HA 0.240 4.361 4.120 0.002 0.000 0.279 201 V C 0.688 176.821 176.094 0.065 0.000 1.446 201 V CA 0.491 62.839 62.300 0.080 0.000 1.023 201 V CB 0.080 31.929 31.823 0.043 0.000 0.820 201 V HN 0.484 nan 8.190 nan 0.000 0.438 202 T N -1.595 113.000 114.554 0.067 0.000 2.927 202 T HA 0.360 4.711 4.350 0.002 0.000 0.281 202 T C 1.416 176.154 174.700 0.063 0.000 0.998 202 T CA 0.561 62.692 62.100 0.052 0.000 1.019 202 T CB 1.312 70.203 68.868 0.039 0.000 1.061 202 T HN 0.531 nan 8.240 nan 0.000 0.518 203 T N -0.787 113.795 114.554 0.046 0.000 2.746 203 T HA -0.100 4.251 4.350 0.002 0.000 0.267 203 T C 2.320 177.049 174.700 0.050 0.000 1.039 203 T CA 1.088 63.214 62.100 0.044 0.000 1.142 203 T CB -1.061 67.824 68.868 0.028 0.000 0.866 203 T HN 0.844 nan 8.240 nan 0.000 0.444 204 A N 1.856 124.705 122.820 0.048 0.000 1.933 204 A HA -0.107 4.214 4.320 0.002 0.000 0.218 204 A C 2.304 179.942 177.584 0.091 0.000 1.175 204 A CA 1.760 53.830 52.037 0.055 0.000 0.628 204 A CB -0.744 18.282 19.000 0.043 0.000 0.814 204 A HN 0.695 nan 8.150 nan 0.000 0.444 205 E N -0.933 119.342 120.200 0.124 0.000 2.106 205 E HA -0.174 4.177 4.350 0.002 0.000 0.192 205 E C 2.279 179.010 176.600 0.220 0.000 0.984 205 E CA 1.003 57.550 56.400 0.245 0.000 0.806 205 E CB -0.156 29.704 29.700 0.266 0.000 0.750 205 E HN 0.613 nan 8.360 nan 0.000 0.458 206 R N 1.061 121.632 120.500 0.119 0.000 2.091 206 R HA -0.186 4.155 4.340 0.002 0.000 0.238 206 R C 1.961 178.258 176.300 -0.005 0.000 1.136 206 R CA 1.406 57.526 56.100 0.033 0.000 0.959 206 R CB 0.061 30.381 30.300 0.034 0.000 0.856 206 R HN 0.066 nan 8.270 nan 0.000 0.437 207 E N 0.613 120.829 120.200 0.026 0.000 2.118 207 E HA -0.205 4.145 4.350 0.002 0.000 0.195 207 E C 2.066 178.672 176.600 0.010 0.000 0.992 207 E CA 1.262 57.673 56.400 0.018 0.000 0.804 207 E CB -0.220 29.500 29.700 0.034 0.000 0.741 207 E HN 0.490 nan 8.360 nan 0.000 0.458 208 I N 0.625 121.221 120.570 0.044 0.000 2.208 208 I HA -0.265 3.906 4.170 0.002 0.000 0.245 208 I C 2.423 178.458 176.117 -0.136 0.000 1.097 208 I CA 0.831 62.165 61.300 0.056 0.000 1.363 208 I CB -0.310 37.810 38.000 0.200 0.000 1.051 208 I HN -0.061 nan 8.210 nan 0.000 0.413 209 V N 0.662 120.421 119.914 -0.258 0.000 2.343 209 V HA -0.299 3.822 4.120 0.002 0.000 0.247 209 V C 2.603 178.538 176.094 -0.265 0.000 1.051 209 V CA 1.959 64.001 62.300 -0.431 0.000 1.036 209 V CB -0.831 30.674 31.823 -0.530 0.000 0.654 209 V HN 0.418 nan 8.190 nan 0.000 0.451 210 R N 0.020 120.427 120.500 -0.156 0.000 2.096 210 R HA -0.229 4.112 4.340 0.002 0.000 0.235 210 R C 2.109 178.352 176.300 -0.096 0.000 1.127 210 R CA 2.165 58.204 56.100 -0.102 0.000 0.968 210 R CB -0.368 29.898 30.300 -0.056 0.000 0.861 210 R HN 0.617 nan 8.270 nan 0.000 0.440 211 D N 0.046 120.398 120.400 -0.081 0.000 2.117 211 D HA -0.127 4.514 4.640 0.002 0.000 0.197 211 D C 1.872 178.103 176.300 -0.115 0.000 0.987 211 D CA 1.311 55.290 54.000 -0.036 0.000 0.829 211 D CB 0.010 40.855 40.800 0.074 0.000 0.961 211 D HN 0.264 nan 8.370 nan 0.000 0.460 212 I N 0.329 120.701 120.570 -0.330 0.000 2.163 212 I HA -0.277 3.894 4.170 0.002 0.000 0.243 212 I C 2.518 178.508 176.117 -0.212 0.000 1.085 212 I CA 1.166 62.176 61.300 -0.483 0.000 1.347 212 I CB -0.363 37.226 38.000 -0.684 0.000 1.044 212 I HN 0.069 nan 8.210 nan 0.000 0.408 213 K N 1.230 121.533 120.400 -0.162 0.000 2.032 213 K HA -0.239 4.082 4.320 0.002 0.000 0.209 213 K C 1.922 178.503 176.600 -0.031 0.000 1.048 213 K CA 1.899 58.157 56.287 -0.049 0.000 0.927 213 K CB -0.064 32.417 32.500 -0.032 0.000 0.712 213 K HN 0.370 nan 8.250 nan 0.000 0.441 214 E N -0.231 119.924 120.200 -0.075 0.000 2.208 214 E HA -0.116 4.235 4.350 0.002 0.000 0.193 214 E C 1.789 178.362 176.600 -0.045 0.000 0.988 214 E CA 0.882 57.223 56.400 -0.098 0.000 0.828 214 E CB 0.243 29.894 29.700 -0.082 0.000 0.763 214 E HN 0.267 nan 8.360 nan 0.000 0.478 215 K N -0.277 120.122 120.400 -0.002 0.000 2.276 215 K HA 0.161 4.482 4.320 0.002 0.000 0.198 215 K C 1.577 178.222 176.600 0.074 0.000 1.052 215 K CA 0.344 56.660 56.287 0.047 0.000 0.984 215 K CB 0.608 33.171 32.500 0.105 0.000 0.836 215 K HN 0.032 nan 8.250 nan 0.000 0.490 216 L N -0.264 121.002 121.223 0.072 0.000 2.878 216 L HA 0.216 4.557 4.340 0.002 0.000 0.253 216 L C 0.278 177.267 176.870 0.198 0.000 1.135 216 L CA -0.383 54.530 54.840 0.120 0.000 0.943 216 L CB 0.978 43.085 42.059 0.080 0.000 1.307 216 L HN 0.042 nan 8.230 nan 0.000 0.545 217 C N 0.836 120.252 119.300 0.194 0.000 2.604 217 C HA 0.419 4.880 4.460 0.002 0.000 0.396 217 C C -0.021 175.234 174.990 0.442 0.000 1.282 217 C CA -0.347 58.829 59.018 0.263 0.000 2.292 217 C CB -0.218 27.706 27.740 0.307 0.000 2.633 217 C HN 0.394 nan 8.230 nan 0.000 0.620 218 Y N -1.376 119.076 120.300 0.254 0.000 2.656 218 Y HA 0.678 5.229 4.550 0.002 0.000 0.334 218 Y C -1.233 174.768 175.900 0.167 0.000 1.179 218 Y CA -1.346 56.895 58.100 0.235 0.000 1.050 218 Y CB 0.404 38.962 38.460 0.162 0.000 1.308 218 Y HN 0.276 nan 8.280 nan 0.000 0.456 219 V N 2.989 123.054 119.914 0.252 0.000 2.383 219 V HA 0.692 4.813 4.120 0.002 0.000 0.275 219 V C 0.519 176.693 176.094 0.134 0.000 1.036 219 V CA -0.284 62.075 62.300 0.098 0.000 0.889 219 V CB 0.575 32.479 31.823 0.135 0.000 0.985 219 V HN 1.022 nan 8.190 nan 0.000 0.459 220 A N 4.233 127.043 122.820 -0.015 0.000 2.425 220 A HA 0.393 4.714 4.320 0.002 0.000 0.249 220 A C 0.957 178.485 177.584 -0.094 0.000 1.084 220 A CA -0.253 51.741 52.037 -0.072 0.000 0.781 220 A CB 0.291 19.093 19.000 -0.331 0.000 1.019 220 A HN 0.878 nan 8.150 nan 0.000 0.490 221 L N 0.874 122.046 121.223 -0.084 0.000 2.093 221 L HA 0.062 4.403 4.340 0.002 0.000 0.208 221 L C 0.505 177.299 176.870 -0.127 0.000 1.085 221 L CA 2.287 57.061 54.840 -0.109 0.000 0.755 221 L CB -0.207 41.805 42.059 -0.078 0.000 0.904 221 L HN 0.833 nan 8.230 nan 0.000 0.435 222 D N -2.784 117.550 120.400 -0.109 0.000 2.788 222 D HA 0.104 4.745 4.640 0.002 0.000 0.247 222 D C 0.479 176.756 176.300 -0.038 0.000 1.236 222 D CA -0.494 53.468 54.000 -0.064 0.000 0.898 222 D CB 0.806 41.571 40.800 -0.059 0.000 1.401 222 D HN 0.025 nan 8.370 nan 0.000 0.549 223 F N 3.419 123.312 119.950 -0.095 0.000 2.069 223 F HA -0.091 4.437 4.527 0.002 0.000 0.298 223 F C 1.935 177.741 175.800 0.010 0.000 1.113 223 F CA 1.977 59.962 58.000 -0.024 0.000 1.214 223 F CB 0.067 39.111 39.000 0.075 0.000 0.978 223 F HN 0.595 nan 8.300 nan 0.000 0.474 224 E N -0.099 120.125 120.200 0.040 0.000 2.077 224 E HA -0.254 4.097 4.350 0.002 0.000 0.193 224 E C 1.970 178.490 176.600 -0.133 0.000 0.989 224 E CA 1.591 57.955 56.400 -0.060 0.000 0.800 224 E CB -0.251 29.488 29.700 0.065 0.000 0.746 224 E HN 0.360 nan 8.360 nan 0.000 0.452 225 N N 0.496 119.131 118.700 -0.108 0.000 2.166 225 N HA -0.169 4.572 4.740 0.002 0.000 0.186 225 N C 1.581 176.985 175.510 -0.178 0.000 1.019 225 N CA 1.321 54.302 53.050 -0.114 0.000 0.856 225 N CB -0.186 38.245 38.487 -0.093 0.000 0.993 225 N HN 0.209 nan 8.380 nan 0.000 0.426 226 E N -0.207 119.811 120.200 -0.304 0.000 2.107 226 E HA 0.019 4.370 4.350 0.002 0.000 0.191 226 E C 1.726 178.144 176.600 -0.303 0.000 0.982 226 E CA 0.789 56.899 56.400 -0.482 0.000 0.809 226 E CB -0.003 29.074 29.700 -1.038 0.000 0.756 226 E HN 0.174 nan 8.360 nan 0.000 0.459 227 M N -0.146 119.306 119.600 -0.246 0.000 2.159 227 M HA -0.081 4.400 4.480 0.002 0.000 0.263 227 M C 2.252 178.524 176.300 -0.047 0.000 1.063 227 M CA 1.509 56.764 55.300 -0.076 0.000 1.110 227 M CB -1.000 31.416 32.600 -0.306 0.000 1.374 227 M HN 0.235 nan 8.290 nan 0.000 0.411 228 A N -0.308 122.465 122.820 -0.078 0.000 1.898 228 A HA -0.109 4.212 4.320 0.002 0.000 0.216 228 A C 2.306 179.875 177.584 -0.026 0.000 1.181 228 A CA 2.045 54.057 52.037 -0.042 0.000 0.620 228 A CB -1.008 17.966 19.000 -0.044 0.000 0.819 228 A HN 0.449 nan 8.150 nan 0.000 0.442 229 T N 0.380 114.911 114.554 -0.039 0.000 2.708 229 T HA -0.051 4.300 4.350 0.002 0.000 0.266 229 T C 2.195 176.908 174.700 0.021 0.000 1.037 229 T CA 1.640 63.729 62.100 -0.018 0.000 1.146 229 T CB -0.424 68.420 68.868 -0.040 0.000 0.865 229 T HN 0.582 nan 8.240 nan 0.000 0.435 230 A N 1.149 124.004 122.820 0.059 0.000 2.015 230 A HA 0.227 4.548 4.320 0.002 0.000 0.219 230 A C 2.556 180.170 177.584 0.051 0.000 1.163 230 A CA 1.640 53.736 52.037 0.098 0.000 0.646 230 A CB -0.844 18.275 19.000 0.198 0.000 0.806 230 A HN 0.504 nan 8.150 nan 0.000 0.448 231 A N -0.046 122.792 122.820 0.029 0.000 1.968 231 A HA 0.020 4.341 4.320 0.002 0.000 0.217 231 A C 2.216 179.808 177.584 0.012 0.000 1.169 231 A CA 1.988 54.034 52.037 0.015 0.000 0.638 231 A CB -0.451 18.552 19.000 0.005 0.000 0.812 231 A HN 0.985 nan 8.150 nan 0.000 0.446 232 S N -1.563 114.144 115.700 0.011 0.000 2.559 232 S HA 0.362 4.833 4.470 0.002 0.000 0.226 232 S C 0.414 175.020 174.600 0.010 0.000 1.000 232 S CA 0.464 58.668 58.200 0.008 0.000 0.948 232 S CB -0.304 62.897 63.200 0.002 0.000 0.870 232 S HN 1.014 nan 8.310 nan 0.000 0.497 233 S N 0.691 116.401 115.700 0.017 0.000 2.625 233 S HA 0.577 5.048 4.470 0.002 0.000 0.271 233 S C 0.163 174.781 174.600 0.030 0.000 1.161 233 S CA -0.015 58.196 58.200 0.019 0.000 0.820 233 S CB 1.130 64.338 63.200 0.014 0.000 1.137 233 S HN 0.406 nan 8.310 nan 0.000 0.470 234 S N 0.068 115.786 115.700 0.029 0.000 2.577 234 S HA 0.166 4.637 4.470 0.002 0.000 0.219 234 S C 1.199 175.825 174.600 0.043 0.000 0.962 234 S CA 0.241 58.464 58.200 0.038 0.000 0.921 234 S CB -0.458 62.761 63.200 0.032 0.000 0.789 234 S HN 0.579 nan 8.310 nan 0.000 0.497 235 S N 1.981 117.703 115.700 0.036 0.000 2.419 235 S HA 0.143 4.614 4.470 0.002 0.000 0.233 235 S C 1.302 175.929 174.600 0.043 0.000 1.016 235 S CA 0.944 59.161 58.200 0.029 0.000 0.974 235 S CB -0.353 62.855 63.200 0.014 0.000 0.786 235 S HN 0.579 nan 8.310 nan 0.000 0.492 236 L N 0.630 121.901 121.223 0.080 0.000 2.640 236 L HA 0.275 4.615 4.340 0.002 0.000 0.230 236 L C 0.266 177.227 176.870 0.153 0.000 1.123 236 L CA 0.030 54.952 54.840 0.136 0.000 0.900 236 L CB 0.003 42.203 42.059 0.234 0.000 1.146 236 L HN 0.147 nan 8.230 nan 0.000 0.484 237 E N 1.451 121.716 120.200 0.107 0.000 2.354 237 E HA 0.258 4.609 4.350 0.002 0.000 0.269 237 E C -0.345 176.310 176.600 0.091 0.000 1.036 237 E CA -0.128 56.332 56.400 0.100 0.000 0.876 237 E CB 1.000 30.747 29.700 0.079 0.000 1.009 237 E HN -0.078 nan 8.360 nan 0.000 0.416 238 K N 1.330 121.790 120.400 0.100 0.000 2.371 238 K HA 0.370 4.691 4.320 0.002 0.000 0.251 238 K C -0.878 175.784 176.600 0.103 0.000 0.934 238 K CA -0.695 55.650 56.287 0.096 0.000 0.798 238 K CB 2.222 34.789 32.500 0.112 0.000 1.204 238 K HN 0.318 nan 8.250 nan 0.000 0.427 239 S N 1.600 117.354 115.700 0.091 0.000 2.537 239 S HA 0.296 4.766 4.470 0.002 0.000 0.275 239 S C -0.871 173.808 174.600 0.131 0.000 1.272 239 S CA -0.438 57.817 58.200 0.092 0.000 1.050 239 S CB 0.244 63.475 63.200 0.053 0.000 0.961 239 S HN 0.463 nan 8.310 nan 0.000 0.496 240 Y N 2.263 122.560 120.300 -0.005 0.000 2.331 240 Y HA 0.344 4.895 4.550 0.002 0.000 0.334 240 Y C -0.196 175.692 175.900 -0.021 0.000 0.960 240 Y CA -0.666 57.426 58.100 -0.013 0.000 1.130 240 Y CB 0.868 39.314 38.460 -0.024 0.000 1.164 240 Y HN 0.657 nan 8.280 nan 0.000 0.458 241 E N 7.045 126.967 120.200 -0.463 0.000 2.194 241 E HA 0.285 4.635 4.350 0.002 0.000 0.284 241 E C -0.818 175.475 176.600 -0.513 0.000 1.035 241 E CA -0.411 55.777 56.400 -0.354 0.000 0.836 241 E CB 0.667 30.226 29.700 -0.235 0.000 1.070 241 E HN 0.762 nan 8.360 nan 0.000 0.401 242 L N 5.693 126.805 121.223 -0.184 0.000 2.464 242 L HA 0.111 4.452 4.340 0.002 0.000 0.264 242 L C -1.435 175.393 176.870 -0.070 0.000 1.199 242 L CA -1.563 53.254 54.840 -0.039 0.000 0.818 242 L CB 0.140 42.238 42.059 0.066 0.000 1.102 242 L HN 0.522 nan 8.230 nan 0.000 0.473 243 P HA -0.180 nan 4.420 nan 0.000 0.217 243 P C 0.660 177.945 177.300 -0.024 0.000 1.148 243 P CA 1.159 64.244 63.100 -0.025 0.000 0.828 243 P CB 0.008 31.711 31.700 0.005 0.000 0.783 244 D N -2.024 118.367 120.400 -0.014 0.000 2.349 244 D HA 0.062 4.703 4.640 0.002 0.000 0.224 244 D C 1.460 177.747 176.300 -0.022 0.000 1.029 244 D CA 0.727 54.718 54.000 -0.015 0.000 0.879 244 D CB -0.731 40.064 40.800 -0.009 0.000 0.906 244 D HN 0.257 nan 8.370 nan 0.000 0.528 245 G N -0.159 108.621 108.800 -0.033 0.000 2.234 245 G HA2 -0.296 3.665 3.960 0.002 0.000 0.235 245 G HA3 -0.296 3.665 3.960 0.002 0.000 0.235 245 G C 0.208 175.090 174.900 -0.029 0.000 0.997 245 G CA 0.027 45.106 45.100 -0.035 0.000 0.623 245 G HN 0.469 nan 8.290 nan 0.000 0.514 246 Q N 0.093 119.880 119.800 -0.022 0.000 2.386 246 Q HA 0.443 4.784 4.340 0.002 0.000 0.282 246 Q C -0.100 175.890 176.000 -0.016 0.000 1.050 246 Q CA 0.471 56.265 55.803 -0.014 0.000 0.918 246 Q CB 1.515 30.243 28.738 -0.018 0.000 1.266 246 Q HN 0.273 nan 8.270 nan 0.000 0.423 247 V N 4.146 124.060 119.914 -0.001 0.000 2.588 247 V HA 0.546 4.667 4.120 0.002 0.000 0.304 247 V C -0.231 175.878 176.094 0.024 0.000 1.042 247 V CA -0.687 61.617 62.300 0.007 0.000 0.877 247 V CB 1.465 33.294 31.823 0.010 0.000 0.996 247 V HN 0.640 nan 8.190 nan 0.000 0.425 248 I N 0.721 121.298 120.570 0.012 0.000 2.785 248 I HA 0.765 4.936 4.170 0.002 0.000 0.302 248 I C -0.346 175.810 176.117 0.065 0.000 1.069 248 I CA -0.455 60.814 61.300 -0.052 0.000 1.045 248 I CB 2.627 40.289 38.000 -0.564 0.000 1.236 248 I HN 0.434 nan 8.210 nan 0.000 0.429 249 T N 6.009 120.665 114.554 0.170 0.000 2.767 249 T HA 0.534 4.885 4.350 0.002 0.000 0.284 249 T C -0.086 174.709 174.700 0.158 0.000 0.973 249 T CA -0.295 61.897 62.100 0.154 0.000 0.996 249 T CB 0.928 69.886 68.868 0.149 0.000 0.927 249 T HN 0.294 nan 8.240 nan 0.000 0.456 250 I N 3.575 124.206 120.570 0.102 0.000 2.312 250 I HA 0.450 4.621 4.170 0.002 0.000 0.290 250 I C 0.931 177.089 176.117 0.067 0.000 1.008 250 I CA -0.347 60.990 61.300 0.063 0.000 1.226 250 I CB 0.514 38.524 38.000 0.017 0.000 1.371 250 I HN 0.786 nan 8.210 nan 0.000 0.468 251 G N 5.495 114.318 108.800 0.038 0.000 3.157 251 G HA2 0.015 3.976 3.960 0.002 0.000 0.206 251 G HA3 0.015 3.976 3.960 0.002 0.000 0.206 251 G C 0.846 175.727 174.900 -0.030 0.000 1.903 251 G CA 0.077 45.204 45.100 0.046 0.000 0.771 251 G HN 0.540 nan 8.290 nan 0.000 0.750 252 N N 1.105 119.728 118.700 -0.129 0.000 2.443 252 N HA -0.050 4.691 4.740 0.002 0.000 0.184 252 N C 1.417 176.452 175.510 -0.790 0.000 1.037 252 N CA 1.576 54.310 53.050 -0.526 0.000 0.896 252 N CB -0.333 37.900 38.487 -0.423 0.000 0.959 252 N HN 0.451 nan 8.380 nan 0.000 0.442 253 E N 0.655 120.611 120.200 -0.407 0.000 2.209 253 E HA -0.086 4.265 4.350 0.002 0.000 0.196 253 E C 1.860 178.242 176.600 -0.363 0.000 0.993 253 E CA 0.848 57.026 56.400 -0.370 0.000 0.819 253 E CB -0.160 29.404 29.700 -0.226 0.000 0.745 253 E HN 0.465 nan 8.360 nan 0.000 0.477 254 R N -0.280 120.050 120.500 -0.283 0.000 2.103 254 R HA -0.166 4.174 4.340 0.002 0.000 0.242 254 R C 1.934 178.050 176.300 -0.308 0.000 1.142 254 R CA 1.903 57.911 56.100 -0.153 0.000 0.960 254 R CB -0.393 29.970 30.300 0.104 0.000 0.858 254 R HN 0.418 nan 8.270 nan 0.000 0.439 255 F N -1.735 117.950 119.950 -0.442 0.000 2.717 255 F HA 0.366 4.894 4.527 0.001 0.000 0.297 255 F C 1.734 177.389 175.800 -0.242 0.000 1.113 255 F CA -0.557 57.125 58.000 -0.530 0.000 1.319 255 F CB -0.134 38.387 39.000 -0.797 0.000 1.097 255 F HN -0.327 nan 8.300 nan 0.000 0.595 256 R N 0.301 120.419 120.500 -0.637 0.000 2.096 256 R HA -0.123 4.218 4.340 0.002 0.000 0.235 256 R C 2.378 178.557 176.300 -0.201 0.000 1.127 256 R CA 1.440 57.340 56.100 -0.332 0.000 0.968 256 R CB -1.021 29.046 30.300 -0.388 0.000 0.861 256 R HN 0.589 nan 8.270 nan 0.000 0.440 257 C N 1.669 120.845 119.300 -0.207 0.000 2.418 257 C HA -0.012 4.449 4.460 0.002 0.000 0.280 257 C C -0.532 174.402 174.990 -0.093 0.000 1.223 257 C CA 0.825 59.810 59.018 -0.054 0.000 1.736 257 C CB -0.984 26.691 27.740 -0.108 0.000 2.056 257 C HN 0.301 nan 8.230 nan 0.000 0.459 258 P HA -0.017 nan 4.420 nan 0.000 0.237 258 P C 1.051 178.242 177.300 -0.181 0.000 1.178 258 P CA 1.346 64.166 63.100 -0.466 0.000 0.766 258 P CB -0.293 30.742 31.700 -1.109 0.000 0.876 259 E N 0.772 120.904 120.200 -0.113 0.000 2.160 259 E HA -0.146 4.205 4.350 0.002 0.000 0.195 259 E C 1.635 178.231 176.600 -0.007 0.000 0.991 259 E CA 1.716 58.097 56.400 -0.030 0.000 0.810 259 E CB -1.285 28.273 29.700 -0.237 0.000 0.742 259 E HN 0.110 nan 8.360 nan 0.000 0.466 260 T N 0.977 115.462 114.554 -0.115 0.000 2.760 260 T HA -0.207 4.144 4.350 0.002 0.000 0.269 260 T C 1.742 176.405 174.700 -0.062 0.000 1.047 260 T CA 1.470 63.528 62.100 -0.071 0.000 1.139 260 T CB -0.313 68.437 68.868 -0.198 0.000 0.855 260 T HN 0.186 nan 8.240 nan 0.000 0.471 261 L N -0.574 120.576 121.223 -0.122 0.000 2.079 261 L HA -0.078 4.263 4.340 0.002 0.000 0.210 261 L C 2.172 178.828 176.870 -0.356 0.000 1.081 261 L CA 1.466 56.143 54.840 -0.272 0.000 0.752 261 L CB -0.551 41.249 42.059 -0.431 0.000 0.896 261 L HN 0.263 nan 8.230 nan 0.000 0.433 262 F N -1.326 118.633 119.950 0.014 0.000 2.473 262 F HA 0.013 4.542 4.527 0.002 0.000 0.294 262 F C 1.444 177.316 175.800 0.120 0.000 1.103 262 F CA 0.197 58.241 58.000 0.074 0.000 1.442 262 F CB 0.109 39.050 39.000 -0.098 0.000 1.097 262 F HN 0.008 nan 8.300 nan 0.000 0.547 263 Q N 0.299 120.225 119.800 0.209 0.000 2.932 263 Q HA 0.321 4.662 4.340 0.002 0.000 0.248 263 Q C -2.357 173.685 176.000 0.071 0.000 0.982 263 Q CA -2.363 53.519 55.803 0.132 0.000 0.730 263 Q CB 1.010 29.834 28.738 0.143 0.000 1.249 263 Q HN -0.073 nan 8.270 nan 0.000 0.476 264 P HA -0.058 nan 4.420 nan 0.000 0.228 264 P C 0.650 177.885 177.300 -0.108 0.000 1.151 264 P CA 0.894 63.954 63.100 -0.066 0.000 0.770 264 P CB 0.455 32.107 31.700 -0.080 0.000 0.786 265 S N -1.370 114.240 115.700 -0.150 0.000 2.440 265 S HA -0.132 4.339 4.470 0.002 0.000 0.238 265 S C 1.317 175.751 174.600 -0.277 0.000 1.010 265 S CA 0.932 59.000 58.200 -0.220 0.000 0.972 265 S CB -1.090 61.951 63.200 -0.265 0.000 0.774 265 S HN 0.145 nan 8.310 nan 0.000 0.501 266 F N 1.653 121.465 119.950 -0.229 0.000 2.250 266 F HA -0.053 4.475 4.527 0.001 0.000 0.301 266 F C 1.685 177.232 175.800 -0.423 0.000 1.077 266 F CA 0.794 58.603 58.000 -0.317 0.000 1.348 266 F CB -0.398 38.345 39.000 -0.427 0.000 1.040 266 F HN 0.300 nan 8.300 nan 0.000 0.509 267 I N -3.564 116.863 120.570 -0.239 0.000 3.877 267 I HA 0.541 4.712 4.170 0.002 0.000 0.332 267 I C 1.228 177.279 176.117 -0.110 0.000 1.525 267 I CA 0.410 61.585 61.300 -0.209 0.000 1.146 267 I CB -0.038 37.809 38.000 -0.255 0.000 1.137 267 I HN 0.106 nan 8.210 nan 0.000 0.424 268 G N 1.787 110.523 108.800 -0.107 0.000 2.143 268 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 268 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 268 G C 0.052 174.903 174.900 -0.081 0.000 0.991 268 G CA 0.212 45.262 45.100 -0.082 0.000 0.689 268 G HN 0.462 nan 8.290 nan 0.000 0.522 269 M N 0.085 119.629 119.600 -0.095 0.000 2.249 269 M HA 0.350 4.831 4.480 0.002 0.000 0.351 269 M C 1.188 177.436 176.300 -0.087 0.000 1.180 269 M CA -0.138 55.110 55.300 -0.087 0.000 1.127 269 M CB 0.916 33.460 32.600 -0.094 0.000 1.546 269 M HN 0.174 nan 8.290 nan 0.000 0.461 270 E N 0.584 120.739 120.200 -0.075 0.000 2.479 270 E HA 0.062 4.413 4.350 0.002 0.000 0.193 270 E C -0.104 176.457 176.600 -0.066 0.000 1.049 270 E CA -0.125 56.234 56.400 -0.069 0.000 0.870 270 E CB 0.351 30.016 29.700 -0.057 0.000 0.944 270 E HN 0.638 nan 8.360 nan 0.000 0.492 271 S N 1.402 117.059 115.700 -0.072 0.000 2.584 271 S HA 0.291 4.762 4.470 0.002 0.000 0.270 271 S C 0.399 174.958 174.600 -0.068 0.000 1.346 271 S CA -0.542 57.614 58.200 -0.072 0.000 1.018 271 S CB 1.050 64.199 63.200 -0.085 0.000 0.899 271 S HN 0.266 nan 8.310 nan 0.000 0.542 272 A N 1.284 124.062 122.820 -0.070 0.000 2.425 272 A HA 0.554 4.875 4.320 0.002 0.000 0.242 272 A C 0.912 178.445 177.584 -0.085 0.000 1.077 272 A CA -0.013 51.976 52.037 -0.080 0.000 0.781 272 A CB -0.510 18.437 19.000 -0.090 0.000 1.020 272 A HN 0.961 nan 8.150 nan 0.000 0.494 273 G N -0.561 108.192 108.800 -0.079 0.000 2.580 273 G HA2 0.412 4.373 3.960 0.002 0.000 0.278 273 G HA3 0.412 4.373 3.960 0.002 0.000 0.278 273 G C 0.964 175.816 174.900 -0.082 0.000 1.212 273 G CA -0.067 45.017 45.100 -0.026 0.000 0.939 273 G HN 1.147 nan 8.290 nan 0.000 0.513 274 I N -1.615 118.892 120.570 -0.105 0.000 2.614 274 I HA -0.132 4.039 4.170 0.002 0.000 0.258 274 I C 2.211 178.342 176.117 0.024 0.000 1.189 274 I CA 1.457 62.686 61.300 -0.119 0.000 1.462 274 I CB -0.534 37.312 38.000 -0.257 0.000 1.092 274 I HN 0.609 nan 8.210 nan 0.000 0.442 275 H N 1.514 120.592 119.070 0.012 0.000 2.395 275 H HA -0.000 4.557 4.556 0.002 0.000 0.299 275 H C 1.529 176.942 175.328 0.141 0.000 1.070 275 H CA 1.562 57.701 56.048 0.152 0.000 1.356 275 H CB -0.826 29.101 29.762 0.275 0.000 1.401 275 H HN 0.502 nan 8.280 nan 0.000 0.524 276 E N 0.633 120.545 120.200 -0.479 0.000 2.072 276 E HA -0.097 4.254 4.350 0.002 0.000 0.190 276 E C 2.430 179.004 176.600 -0.042 0.000 0.982 276 E CA 1.797 58.033 56.400 -0.274 0.000 0.803 276 E CB 0.074 29.542 29.700 -0.387 0.000 0.755 276 E HN 0.725 nan 8.360 nan 0.000 0.453 277 T N -1.324 113.189 114.554 -0.067 0.000 2.821 277 T HA -0.119 4.232 4.350 0.002 0.000 0.267 277 T C 2.075 176.774 174.700 -0.001 0.000 1.046 277 T CA 1.542 63.622 62.100 -0.033 0.000 1.139 277 T CB -0.608 68.228 68.868 -0.054 0.000 0.871 277 T HN -0.044 nan 8.240 nan 0.000 0.454 278 T N 0.989 115.562 114.554 0.032 0.000 2.652 278 T HA -0.103 4.247 4.350 0.002 0.000 0.267 278 T C 1.480 176.213 174.700 0.055 0.000 1.039 278 T CA 1.670 63.800 62.100 0.050 0.000 1.153 278 T CB -0.712 68.216 68.868 0.100 0.000 0.863 278 T HN 0.523 nan 8.240 nan 0.000 0.428 279 Y N 2.897 123.199 120.300 0.003 0.000 2.128 279 Y HA -0.199 4.352 4.550 0.002 0.000 0.284 279 Y C 2.223 178.112 175.900 -0.019 0.000 1.154 279 Y CA 1.394 59.505 58.100 0.019 0.000 1.149 279 Y CB -0.626 37.870 38.460 0.061 0.000 0.976 279 Y HN 0.123 nan 8.280 nan 0.000 0.505 280 N N -0.466 118.175 118.700 -0.097 0.000 2.166 280 N HA -0.183 4.558 4.740 0.002 0.000 0.186 280 N C 2.185 177.586 175.510 -0.182 0.000 1.019 280 N CA 1.365 54.305 53.050 -0.183 0.000 0.856 280 N CB -0.753 37.708 38.487 -0.044 0.000 0.993 280 N HN 0.394 nan 8.380 nan 0.000 0.426 281 S N 0.722 116.349 115.700 -0.122 0.000 2.356 281 S HA 0.015 4.486 4.470 0.002 0.000 0.223 281 S C 1.984 176.492 174.600 -0.152 0.000 1.032 281 S CA 0.630 58.769 58.200 -0.102 0.000 1.005 281 S CB -0.205 62.960 63.200 -0.059 0.000 0.867 281 S HN 0.220 nan 8.310 nan 0.000 0.449 282 I N 1.286 121.720 120.570 -0.226 0.000 2.226 282 I HA -0.159 4.012 4.170 0.002 0.000 0.245 282 I C 2.234 178.182 176.117 -0.281 0.000 1.100 282 I CA 1.015 62.135 61.300 -0.300 0.000 1.374 282 I CB -0.265 37.424 38.000 -0.518 0.000 1.057 282 I HN 0.348 nan 8.210 nan 0.000 0.413 283 M N 0.186 119.574 119.600 -0.354 0.000 2.549 283 M HA -0.126 4.355 4.480 0.002 0.000 0.260 283 M C 1.743 177.939 176.300 -0.175 0.000 1.076 283 M CA 1.422 56.543 55.300 -0.299 0.000 1.090 283 M CB -0.912 31.414 32.600 -0.457 0.000 1.418 283 M HN 0.172 nan 8.290 nan 0.000 0.486 284 K N -0.929 119.383 120.400 -0.145 0.000 2.444 284 K HA 0.083 4.404 4.320 0.002 0.000 0.193 284 K C 0.287 176.843 176.600 -0.072 0.000 1.024 284 K CA -0.109 56.126 56.287 -0.086 0.000 1.077 284 K CB 0.241 32.708 32.500 -0.056 0.000 0.833 284 K HN 0.257 nan 8.250 nan 0.000 0.517 285 C N 1.230 120.474 119.300 -0.092 0.000 2.358 285 C HA 0.191 4.652 4.460 0.002 0.000 0.354 285 C C 0.411 175.349 174.990 -0.088 0.000 1.183 285 C CA -1.532 57.436 59.018 -0.084 0.000 2.150 285 C CB 0.984 28.669 27.740 -0.091 0.000 2.361 285 C HN 0.419 nan 8.230 nan 0.000 0.535 286 D N 0.958 121.300 120.400 -0.097 0.000 2.586 286 D HA -0.095 4.546 4.640 0.002 0.000 0.234 286 D C 1.213 177.463 176.300 -0.083 0.000 1.132 286 D CA 0.451 54.393 54.000 -0.097 0.000 0.860 286 D CB 0.682 41.403 40.800 -0.133 0.000 1.159 286 D HN 0.471 nan 8.370 nan 0.000 0.490 287 I N 3.677 124.214 120.570 -0.054 0.000 2.315 287 I HA -0.248 3.923 4.170 0.002 0.000 0.251 287 I C 1.456 177.562 176.117 -0.018 0.000 1.125 287 I CA 1.628 62.913 61.300 -0.025 0.000 1.392 287 I CB -0.527 37.467 38.000 -0.010 0.000 1.065 287 I HN 0.509 nan 8.210 nan 0.000 0.424 288 D N 0.078 120.452 120.400 -0.044 0.000 2.347 288 D HA -0.001 4.640 4.640 0.002 0.000 0.215 288 D C 1.792 178.064 176.300 -0.047 0.000 0.976 288 D CA 1.526 55.505 54.000 -0.035 0.000 0.884 288 D CB -0.124 40.649 40.800 -0.046 0.000 0.915 288 D HN 0.761 nan 8.370 nan 0.000 0.526 289 I N -2.690 117.824 120.570 -0.093 0.000 3.968 289 I HA 0.181 4.352 4.170 0.002 0.000 0.328 289 I C 1.870 177.988 176.117 0.002 0.000 1.290 289 I CA -0.252 60.998 61.300 -0.084 0.000 1.163 289 I CB 0.266 38.095 38.000 -0.286 0.000 1.024 289 I HN -0.309 nan 8.210 nan 0.000 0.413 290 R N 1.973 122.476 120.500 0.005 0.000 2.096 290 R HA -0.132 4.208 4.340 0.002 0.000 0.235 290 R C 2.230 178.633 176.300 0.171 0.000 1.127 290 R CA 1.685 57.795 56.100 0.017 0.000 0.968 290 R CB -0.340 29.992 30.300 0.054 0.000 0.861 290 R HN 0.415 nan 8.270 nan 0.000 0.440 291 K N 0.952 121.471 120.400 0.198 0.000 2.074 291 K HA -0.203 4.118 4.320 0.002 0.000 0.209 291 K C 1.131 177.849 176.600 0.196 0.000 1.048 291 K CA 2.053 58.474 56.287 0.224 0.000 0.926 291 K CB 0.014 32.596 32.500 0.137 0.000 0.713 291 K HN 0.049 nan 8.250 nan 0.000 0.444 292 D N 0.676 121.167 120.400 0.152 0.000 2.183 292 D HA -0.101 4.540 4.640 0.002 0.000 0.203 292 D C 1.994 178.371 176.300 0.130 0.000 0.969 292 D CA 0.827 54.915 54.000 0.146 0.000 0.842 292 D CB -0.027 40.882 40.800 0.182 0.000 0.957 292 D HN 0.257 nan 8.370 nan 0.000 0.484 293 L N -0.535 120.743 121.223 0.092 0.000 2.027 293 L HA -0.156 4.185 4.340 0.002 0.000 0.206 293 L C 2.365 179.264 176.870 0.048 0.000 1.074 293 L CA 0.994 55.848 54.840 0.023 0.000 0.745 293 L CB -0.573 41.431 42.059 -0.091 0.000 0.898 293 L HN 0.069 nan 8.230 nan 0.000 0.433 294 Y N -0.037 120.307 120.300 0.073 0.000 2.274 294 Y HA -0.221 4.330 4.550 0.002 0.000 0.290 294 Y C 2.506 178.448 175.900 0.071 0.000 1.145 294 Y CA 0.755 58.901 58.100 0.077 0.000 1.203 294 Y CB -0.169 38.338 38.460 0.078 0.000 0.984 294 Y HN 0.170 nan 8.280 nan 0.000 0.533 295 A N -0.748 122.210 122.820 0.230 0.000 2.238 295 A HA 0.038 4.359 4.320 0.002 0.000 0.208 295 A C 0.576 178.227 177.584 0.112 0.000 1.177 295 A CA 0.474 52.599 52.037 0.147 0.000 0.804 295 A CB -0.144 18.928 19.000 0.121 0.000 0.823 295 A HN 0.372 nan 8.150 nan 0.000 0.482 296 N N 0.684 119.450 118.700 0.110 0.000 2.646 296 N HA 0.048 4.789 4.740 0.002 0.000 0.296 296 N C -1.361 174.194 175.510 0.074 0.000 1.886 296 N CA -0.149 52.951 53.050 0.082 0.000 0.855 296 N CB 0.281 38.812 38.487 0.073 0.000 1.336 296 N HN 0.307 nan 8.380 nan 0.000 0.496 297 N N 1.383 120.135 118.700 0.086 0.000 2.439 297 N HA 0.149 4.890 4.740 0.002 0.000 0.243 297 N C -0.706 174.845 175.510 0.069 0.000 1.088 297 N CA 0.091 53.189 53.050 0.080 0.000 0.940 297 N CB 1.151 39.704 38.487 0.110 0.000 1.180 297 N HN -0.059 nan 8.380 nan 0.000 0.505 298 V N 4.918 124.864 119.914 0.053 0.000 2.394 298 V HA 0.351 4.472 4.120 0.002 0.000 0.282 298 V C 0.528 176.647 176.094 0.041 0.000 1.031 298 V CA -0.518 61.809 62.300 0.045 0.000 0.881 298 V CB 1.593 33.436 31.823 0.033 0.000 0.982 298 V HN 0.560 nan 8.190 nan 0.000 0.451 299 M N 3.696 123.323 119.600 0.045 0.000 2.233 299 M HA 0.485 4.966 4.480 0.002 0.000 0.355 299 M C -0.013 176.301 176.300 0.024 0.000 1.191 299 M CA 0.221 55.546 55.300 0.041 0.000 1.101 299 M CB 1.683 34.317 32.600 0.056 0.000 1.592 299 M HN 0.679 nan 8.290 nan 0.000 0.461 300 S N 1.732 117.440 115.700 0.013 0.000 2.549 300 S HA 0.905 5.375 4.470 0.002 0.000 0.280 300 S C -0.525 174.066 174.600 -0.015 0.000 1.109 300 S CA 0.228 58.426 58.200 -0.003 0.000 0.905 300 S CB 1.792 64.989 63.200 -0.005 0.000 1.081 300 S HN 1.166 nan 8.310 nan 0.000 0.477 301 G N 1.741 110.514 108.800 -0.045 0.000 2.663 301 G HA2 0.102 4.063 3.960 0.002 0.000 0.686 301 G HA3 0.102 4.063 3.960 0.002 0.000 0.686 301 G C 0.707 175.552 174.900 -0.092 0.000 1.246 301 G CA -0.075 44.985 45.100 -0.066 0.000 0.795 301 G HN 1.508 nan 8.290 nan 0.000 0.627 302 G N -0.946 107.780 108.800 -0.123 0.000 2.432 302 G HA2 0.063 4.024 3.960 0.002 0.000 0.219 302 G HA3 0.063 4.024 3.960 0.002 0.000 0.219 302 G C 1.675 176.493 174.900 -0.136 0.000 1.135 302 G CA 2.210 47.218 45.100 -0.154 0.000 0.767 302 G HN 1.291 nan 8.290 nan 0.000 0.550 303 T N 0.703 115.220 114.554 -0.061 0.000 3.118 303 T HA -0.011 4.340 4.350 0.002 0.000 0.260 303 T C 2.379 177.152 174.700 0.121 0.000 1.139 303 T CA 1.466 63.584 62.100 0.030 0.000 1.085 303 T CB -0.171 68.744 68.868 0.079 0.000 0.934 303 T HN 0.534 nan 8.240 nan 0.000 0.518 304 T N -0.846 113.735 114.554 0.045 0.000 3.188 304 T HA 0.216 4.567 4.350 0.002 0.000 0.250 304 T C 1.582 176.319 174.700 0.063 0.000 1.077 304 T CA -0.156 62.001 62.100 0.094 0.000 0.967 304 T CB -0.241 68.661 68.868 0.057 0.000 1.006 304 T HN 0.075 nan 8.240 nan 0.000 0.552 305 M N 0.597 120.157 119.600 -0.067 0.000 2.595 305 M HA 0.248 4.729 4.480 0.002 0.000 0.248 305 M C -0.371 175.882 176.300 -0.077 0.000 1.119 305 M CA -0.097 55.139 55.300 -0.105 0.000 1.079 305 M CB -0.905 31.582 32.600 -0.189 0.000 1.472 305 M HN 0.320 nan 8.290 nan 0.000 0.501 306 Y N 1.802 122.137 120.300 0.058 0.000 2.721 306 Y HA 0.036 4.586 4.550 0.001 0.000 0.329 306 Y C -1.702 174.266 175.900 0.113 0.000 1.211 306 Y CA -1.682 56.474 58.100 0.093 0.000 1.512 306 Y CB -0.815 37.712 38.460 0.112 0.000 1.249 306 Y HN 0.101 nan 8.280 nan 0.000 0.549 307 P HA 0.023 nan 4.420 nan 0.000 0.264 307 P C 0.805 178.253 177.300 0.246 0.000 1.183 307 P CA 1.626 64.847 63.100 0.200 0.000 0.763 307 P CB 0.570 32.366 31.700 0.159 0.000 0.807 308 G N 2.656 111.555 108.800 0.166 0.000 2.199 308 G HA2 -0.342 3.619 3.960 0.002 0.000 0.254 308 G HA3 -0.342 3.619 3.960 0.002 0.000 0.254 308 G C 0.912 175.898 174.900 0.144 0.000 0.982 308 G CA 0.230 45.417 45.100 0.144 0.000 0.632 308 G HN 0.567 nan 8.290 nan 0.000 0.529 309 I N 0.803 121.492 120.570 0.198 0.000 2.315 309 I HA 0.074 4.245 4.170 0.002 0.000 0.248 309 I C 2.884 179.118 176.117 0.196 0.000 1.117 309 I CA 2.123 63.568 61.300 0.242 0.000 1.404 309 I CB -0.224 37.952 38.000 0.294 0.000 1.071 309 I HN 0.357 nan 8.210 nan 0.000 0.419 310 A N 0.239 123.144 122.820 0.143 0.000 1.902 310 A HA -0.239 4.082 4.320 0.002 0.000 0.217 310 A C 1.922 179.558 177.584 0.087 0.000 1.181 310 A CA 2.045 54.151 52.037 0.115 0.000 0.623 310 A CB -0.682 18.372 19.000 0.090 0.000 0.818 310 A HN 0.433 nan 8.150 nan 0.000 0.443 311 D N -0.860 119.577 120.400 0.061 0.000 2.144 311 D HA -0.126 4.515 4.640 0.002 0.000 0.199 311 D C 2.113 178.408 176.300 -0.007 0.000 0.984 311 D CA 1.375 55.391 54.000 0.026 0.000 0.834 311 D CB -0.219 40.588 40.800 0.012 0.000 0.955 311 D HN 0.362 nan 8.370 nan 0.000 0.465 312 R N 0.329 120.809 120.500 -0.033 0.000 2.075 312 R HA -0.030 4.311 4.340 0.002 0.000 0.232 312 R C 2.016 178.251 176.300 -0.108 0.000 1.126 312 R CA 0.991 56.983 56.100 -0.181 0.000 0.963 312 R CB -0.639 29.421 30.300 -0.399 0.000 0.858 312 R HN 0.057 nan 8.270 nan 0.000 0.435 313 M N 0.427 120.088 119.600 0.100 0.000 2.117 313 M HA -0.117 4.364 4.480 0.002 0.000 0.262 313 M C 2.072 178.454 176.300 0.136 0.000 1.065 313 M CA 1.908 57.340 55.300 0.221 0.000 1.114 313 M CB -0.460 32.298 32.600 0.264 0.000 1.361 313 M HN 0.258 nan 8.290 nan 0.000 0.408 314 Q N 0.471 120.325 119.800 0.090 0.000 2.077 314 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 314 Q C 2.082 178.106 176.000 0.040 0.000 0.989 314 Q CA 2.603 58.447 55.803 0.068 0.000 0.853 314 Q CB -0.455 28.311 28.738 0.047 0.000 0.907 314 Q HN 0.622 nan 8.270 nan 0.000 0.418 315 K N -0.541 119.860 120.400 0.000 0.000 2.032 315 K HA -0.198 4.123 4.320 0.002 0.000 0.209 315 K C 1.806 178.396 176.600 -0.017 0.000 1.048 315 K CA 1.624 57.894 56.287 -0.028 0.000 0.927 315 K CB -0.068 32.387 32.500 -0.074 0.000 0.712 315 K HN 0.211 nan 8.250 nan 0.000 0.441 316 E N 0.720 120.911 120.200 -0.014 0.000 2.107 316 E HA -0.134 4.217 4.350 0.002 0.000 0.191 316 E C 2.103 178.777 176.600 0.123 0.000 0.982 316 E CA 0.709 57.128 56.400 0.032 0.000 0.809 316 E CB -0.057 29.632 29.700 -0.018 0.000 0.756 316 E HN 0.376 nan 8.360 nan 0.000 0.459 317 I N 1.244 121.904 120.570 0.151 0.000 2.315 317 I HA -0.154 4.017 4.170 0.002 0.000 0.248 317 I C 2.159 178.325 176.117 0.083 0.000 1.117 317 I CA 1.063 62.469 61.300 0.176 0.000 1.404 317 I CB -1.436 36.713 38.000 0.247 0.000 1.071 317 I HN 0.044 nan 8.210 nan 0.000 0.419 318 T N 1.545 116.124 114.554 0.041 0.000 2.720 318 T HA -0.140 4.211 4.350 0.002 0.000 0.268 318 T C 2.023 176.703 174.700 -0.032 0.000 1.037 318 T CA 1.607 63.700 62.100 -0.011 0.000 1.144 318 T CB -0.242 68.619 68.868 -0.010 0.000 0.864 318 T HN 0.458 nan 8.240 nan 0.000 0.444 319 A N 0.643 123.450 122.820 -0.022 0.000 2.019 319 A HA 0.078 4.399 4.320 0.002 0.000 0.219 319 A C 2.177 179.711 177.584 -0.083 0.000 1.164 319 A CA 1.082 53.096 52.037 -0.038 0.000 0.644 319 A CB -0.553 18.435 19.000 -0.020 0.000 0.805 319 A HN 0.504 nan 8.150 nan 0.000 0.449 320 L N -1.450 119.695 121.223 -0.130 0.000 2.354 320 L HA 0.223 4.564 4.340 0.002 0.000 0.212 320 L C 1.499 178.189 176.870 -0.299 0.000 1.091 320 L CA 0.219 54.847 54.840 -0.354 0.000 0.828 320 L CB -0.263 41.426 42.059 -0.618 0.000 0.973 320 L HN 0.365 nan 8.230 nan 0.000 0.461 321 A N 0.076 122.832 122.820 -0.106 0.000 2.271 321 A HA 0.532 4.853 4.320 0.002 0.000 0.288 321 A C -2.224 175.315 177.584 -0.076 0.000 1.094 321 A CA -1.230 50.780 52.037 -0.046 0.000 0.828 321 A CB -0.354 18.464 19.000 -0.304 0.000 1.091 321 A HN -0.076 nan 8.150 nan 0.000 0.493 322 P HA 0.033 nan 4.420 nan 0.000 0.266 322 P C 0.970 178.223 177.300 -0.078 0.000 1.193 322 P CA 0.591 63.663 63.100 -0.047 0.000 0.770 322 P CB 0.595 32.278 31.700 -0.027 0.000 0.836 323 S N 0.539 116.211 115.700 -0.047 0.000 2.400 323 S HA -0.174 4.297 4.470 0.002 0.000 0.232 323 S C 1.465 176.037 174.600 -0.047 0.000 1.025 323 S CA 1.796 59.969 58.200 -0.044 0.000 0.993 323 S CB -1.591 61.593 63.200 -0.027 0.000 0.808 323 S HN 0.621 nan 8.310 nan 0.000 0.478 324 T N -1.635 112.893 114.554 -0.043 0.000 3.129 324 T HA 0.345 4.696 4.350 0.002 0.000 0.251 324 T C 0.378 175.046 174.700 -0.053 0.000 1.117 324 T CA -0.220 61.858 62.100 -0.036 0.000 1.034 324 T CB -0.446 68.411 68.868 -0.019 0.000 0.968 324 T HN 0.307 nan 8.240 nan 0.000 0.526 325 M N 2.774 122.313 119.600 -0.102 0.000 2.217 325 M HA 0.307 4.788 4.480 0.002 0.000 0.354 325 M C 0.027 176.259 176.300 -0.113 0.000 1.225 325 M CA -0.729 54.481 55.300 -0.151 0.000 1.137 325 M CB 0.765 33.143 32.600 -0.370 0.000 1.576 325 M HN 0.059 nan 8.290 nan 0.000 0.461 326 K N 5.372 125.740 120.400 -0.053 0.000 2.312 326 K HA 0.317 4.638 4.320 0.002 0.000 0.287 326 K C -1.400 175.208 176.600 0.013 0.000 1.062 326 K CA -0.389 55.892 56.287 -0.010 0.000 0.934 326 K CB 0.387 32.901 32.500 0.024 0.000 1.027 326 K HN 0.613 nan 8.250 nan 0.000 0.478 327 I N 3.398 123.980 120.570 0.020 0.000 2.378 327 I HA 0.207 4.378 4.170 0.002 0.000 0.291 327 I C -0.393 175.775 176.117 0.086 0.000 0.992 327 I CA -0.529 60.817 61.300 0.077 0.000 1.154 327 I CB 1.174 39.210 38.000 0.060 0.000 1.315 327 I HN 0.423 nan 8.210 nan 0.000 0.448 328 K N 7.186 127.654 120.400 0.112 0.000 2.507 328 K HA 0.634 4.955 4.320 0.002 0.000 0.251 328 K C -1.247 175.413 176.600 0.100 0.000 0.943 328 K CA -0.490 55.852 56.287 0.091 0.000 0.794 328 K CB 1.796 34.343 32.500 0.078 0.000 1.188 328 K HN 0.439 nan 8.250 nan 0.000 0.428 329 I N 5.115 125.739 120.570 0.089 0.000 2.339 329 I HA 0.482 4.653 4.170 0.002 0.000 0.290 329 I C -0.138 176.024 176.117 0.075 0.000 0.994 329 I CA -1.250 60.105 61.300 0.091 0.000 1.191 329 I CB 1.098 39.158 38.000 0.100 0.000 1.343 329 I HN 0.605 nan 8.210 nan 0.000 0.458 330 I N 5.382 125.993 120.570 0.070 0.000 2.362 330 I HA 0.533 4.703 4.170 0.002 0.000 0.289 330 I C 0.384 176.536 176.117 0.057 0.000 0.994 330 I CA -0.159 61.176 61.300 0.059 0.000 1.158 330 I CB 1.822 39.854 38.000 0.053 0.000 1.315 330 I HN 0.670 nan 8.210 nan 0.000 0.451 331 A N 7.591 130.444 122.820 0.054 0.000 2.802 331 A HA 0.725 5.046 4.320 0.002 0.000 0.344 331 A C -2.532 175.078 177.584 0.043 0.000 1.215 331 A CA -1.399 50.669 52.037 0.051 0.000 0.821 331 A CB -0.370 18.666 19.000 0.060 0.000 1.099 331 A HN 0.424 nan 8.150 nan 0.000 0.479 332 P HA 0.162 nan 4.420 nan 0.000 0.265 332 P C -1.927 175.395 177.300 0.037 0.000 1.193 332 P CA -0.816 62.308 63.100 0.040 0.000 0.765 332 P CB 0.595 32.321 31.700 0.043 0.000 0.823 333 P HA -0.155 nan 4.420 nan 0.000 0.217 333 P C 0.716 178.044 177.300 0.047 0.000 1.148 333 P CA 1.235 64.359 63.100 0.040 0.000 0.828 333 P CB 0.130 31.856 31.700 0.043 0.000 0.783 334 E N -0.648 119.593 120.200 0.068 0.000 2.403 334 E HA 0.010 4.361 4.350 0.002 0.000 0.188 334 E C 1.594 178.234 176.600 0.067 0.000 1.056 334 E CA -0.120 56.348 56.400 0.114 0.000 0.892 334 E CB -0.979 28.811 29.700 0.150 0.000 1.049 334 E HN 0.528 nan 8.360 nan 0.000 0.465 335 R N 0.587 121.088 120.500 0.000 0.000 2.316 335 R HA 0.042 4.383 4.340 0.002 0.000 0.202 335 R C 1.656 177.873 176.300 -0.138 0.000 1.029 335 R CA 0.887 56.967 56.100 -0.032 0.000 1.018 335 R CB -0.350 29.940 30.300 -0.016 0.000 0.888 335 R HN 0.138 nan 8.270 nan 0.000 0.471 336 K N 0.056 120.268 120.400 -0.313 0.000 2.362 336 K HA -0.097 4.224 4.320 0.002 0.000 0.200 336 K C 0.182 176.328 176.600 -0.757 0.000 1.046 336 K CA 1.131 57.038 56.287 -0.633 0.000 0.952 336 K CB 0.075 31.965 32.500 -1.016 0.000 0.753 336 K HN 0.320 nan 8.250 nan 0.000 0.466 337 Y N -0.883 119.437 120.300 0.034 0.000 2.588 337 Y HA 0.103 4.654 4.550 0.001 0.000 0.247 337 Y C 1.810 177.793 175.900 0.138 0.000 1.157 337 Y CA -0.520 57.625 58.100 0.074 0.000 1.215 337 Y CB 0.127 38.611 38.460 0.040 0.000 1.245 337 Y HN 0.004 nan 8.280 nan 0.000 0.534 338 S N -1.346 114.446 115.700 0.154 0.000 2.402 338 S HA -0.137 4.334 4.470 0.002 0.000 0.229 338 S C 1.877 176.541 174.600 0.106 0.000 1.021 338 S CA 1.265 59.541 58.200 0.126 0.000 0.974 338 S CB -0.928 62.308 63.200 0.060 0.000 0.800 338 S HN 0.184 nan 8.310 nan 0.000 0.484 339 V N 0.467 120.437 119.914 0.094 0.000 2.295 339 V HA -0.148 3.973 4.120 0.002 0.000 0.246 339 V C 2.165 178.304 176.094 0.075 0.000 1.049 339 V CA 1.970 64.299 62.300 0.048 0.000 1.024 339 V CB -1.027 30.822 31.823 0.044 0.000 0.648 339 V HN 0.727 nan 8.190 nan 0.000 0.447 340 W N 0.522 121.839 121.300 0.028 0.000 2.355 340 W HA -0.189 4.472 4.660 0.001 0.000 0.309 340 W C 2.243 178.777 176.519 0.025 0.000 1.206 340 W CA 1.917 59.279 57.345 0.030 0.000 1.284 340 W CB -0.217 29.275 29.460 0.054 0.000 1.145 340 W HN 0.176 nan 8.180 nan 0.000 0.502 341 I N 0.583 121.351 120.570 0.331 0.000 2.208 341 I HA -0.255 3.915 4.170 0.002 0.000 0.245 341 I C 2.668 178.736 176.117 -0.083 0.000 1.097 341 I CA 1.647 63.056 61.300 0.181 0.000 1.363 341 I CB -1.303 36.853 38.000 0.261 0.000 1.051 341 I HN 0.195 nan 8.210 nan 0.000 0.413 342 G N 0.442 109.211 108.800 -0.052 0.000 2.442 342 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 342 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 342 G C 1.722 176.516 174.900 -0.176 0.000 1.141 342 G CA 0.871 45.933 45.100 -0.063 0.000 0.763 342 G HN 0.510 nan 8.290 nan 0.000 0.554 343 G N 0.299 108.915 108.800 -0.306 0.000 2.418 343 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 343 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 343 G C 2.082 176.675 174.900 -0.512 0.000 1.158 343 G CA 1.565 46.415 45.100 -0.416 0.000 0.771 343 G HN 0.493 nan 8.290 nan 0.000 0.545 344 S N 0.103 115.391 115.700 -0.687 0.000 2.368 344 S HA -0.067 4.404 4.470 0.002 0.000 0.225 344 S C 2.417 176.840 174.600 -0.296 0.000 1.030 344 S CA 1.119 58.987 58.200 -0.553 0.000 0.999 344 S CB -0.281 62.532 63.200 -0.645 0.000 0.844 344 S HN 0.376 nan 8.310 nan 0.000 0.459 345 I N 0.909 121.331 120.570 -0.246 0.000 2.127 345 I HA -0.178 3.993 4.170 0.002 0.000 0.241 345 I C 2.361 178.308 176.117 -0.285 0.000 1.075 345 I CA 1.075 62.260 61.300 -0.190 0.000 1.334 345 I CB -0.397 37.525 38.000 -0.130 0.000 1.040 345 I HN 0.328 nan 8.210 nan 0.000 0.405 346 L N 1.245 122.236 121.223 -0.387 0.000 1.994 346 L HA -0.153 4.188 4.340 0.002 0.000 0.208 346 L C 2.509 178.795 176.870 -0.973 0.000 1.071 346 L CA 2.242 56.676 54.840 -0.677 0.000 0.745 346 L CB -0.856 40.772 42.059 -0.718 0.000 0.892 346 L HN 0.204 nan 8.230 nan 0.000 0.431 347 A N -1.997 120.369 122.820 -0.756 0.000 2.070 347 A HA -0.120 4.201 4.320 0.002 0.000 0.220 347 A C 2.268 179.825 177.584 -0.044 0.000 1.159 347 A CA 1.698 53.473 52.037 -0.436 0.000 0.656 347 A CB -0.623 18.321 19.000 -0.092 0.000 0.800 347 A HN 0.519 nan 8.150 nan 0.000 0.453 348 S N -1.136 114.497 115.700 -0.112 0.000 2.548 348 S HA 0.219 4.690 4.470 0.002 0.000 0.215 348 S C 0.242 174.840 174.600 -0.003 0.000 0.976 348 S CA -0.320 57.877 58.200 -0.005 0.000 0.908 348 S CB -0.231 62.952 63.200 -0.029 0.000 0.781 348 S HN 0.371 nan 8.310 nan 0.000 0.519 349 L N 1.851 123.041 121.223 -0.056 0.000 2.319 349 L HA 0.467 4.808 4.340 0.002 0.000 0.280 349 L C 1.363 178.270 176.870 0.061 0.000 1.099 349 L CA 0.144 54.964 54.840 -0.032 0.000 0.828 349 L CB 0.394 42.385 42.059 -0.114 0.000 1.150 349 L HN 0.172 nan 8.230 nan 0.000 0.442 350 S N 1.948 117.673 115.700 0.043 0.000 2.368 350 S HA -0.204 4.267 4.470 0.002 0.000 0.225 350 S C 1.588 176.218 174.600 0.050 0.000 1.030 350 S CA 2.037 60.272 58.200 0.058 0.000 0.999 350 S CB -0.865 nan 63.200 nan 0.000 0.844 350 S HN 0.843 nan 8.310 nan 0.000 0.459 351 T N -1.468 113.103 114.554 0.027 0.000 3.025 351 T HA 0.023 4.374 4.350 0.002 0.000 0.270 351 T C 1.374 176.081 174.700 0.012 0.000 1.126 351 T CA 1.067 63.175 62.100 0.013 0.000 1.105 351 T CB -0.475 68.391 68.868 -0.003 0.000 0.884 351 T HN 0.475 nan 8.240 nan 0.000 0.522 352 F N 1.779 121.635 119.950 -0.157 0.000 2.569 352 F HA 0.193 4.721 4.527 0.001 0.000 0.295 352 F C 2.198 177.828 175.800 -0.284 0.000 1.115 352 F CA 0.095 57.926 58.000 -0.281 0.000 1.450 352 F CB -0.169 38.592 39.000 -0.398 0.000 1.107 352 F HN -0.058 nan 8.300 nan 0.000 0.563 353 Q N 0.143 119.860 119.800 -0.139 0.000 2.291 353 Q HA -0.208 4.133 4.340 0.002 0.000 0.206 353 Q C 2.166 178.143 176.000 -0.038 0.000 0.976 353 Q CA 1.316 57.119 55.803 -0.000 0.000 0.875 353 Q CB -1.106 27.745 28.738 0.188 0.000 0.927 353 Q HN 0.535 nan 8.270 nan 0.000 0.450 354 Q N -0.465 119.261 119.800 -0.124 0.000 2.369 354 Q HA 0.008 4.349 4.340 0.002 0.000 0.206 354 Q C 1.741 177.636 176.000 -0.175 0.000 0.963 354 Q CA 0.570 56.321 55.803 -0.087 0.000 0.894 354 Q CB -0.033 28.673 28.738 -0.054 0.000 0.965 354 Q HN 0.385 nan 8.270 nan 0.000 0.475 355 M N -1.484 117.825 119.600 -0.484 0.000 2.447 355 M HA 0.156 4.636 4.480 0.002 0.000 0.264 355 M C 0.197 176.249 176.300 -0.412 0.000 1.095 355 M CA -0.285 54.684 55.300 -0.551 0.000 1.125 355 M CB -0.868 31.172 32.600 -0.932 0.000 1.389 355 M HN 0.372 nan 8.290 nan 0.000 0.459 356 W N 1.622 122.658 121.300 -0.441 0.000 2.293 356 W HA 0.043 4.701 4.660 -0.003 0.000 0.342 356 W C 0.327 176.870 176.519 0.042 0.000 1.274 356 W CA -0.369 56.908 57.345 -0.114 0.000 1.290 356 W CB -0.058 29.356 29.460 -0.076 0.000 1.176 356 W HN 0.009 nan 8.180 nan 0.000 0.570 357 I N 3.522 124.362 120.570 0.448 0.000 2.416 357 I HA 0.093 4.264 4.170 0.002 0.000 0.288 357 I C 0.913 177.273 176.117 0.406 0.000 1.051 357 I CA -0.335 61.181 61.300 0.361 0.000 1.375 357 I CB 0.212 38.461 38.000 0.416 0.000 1.407 357 I HN 0.352 nan 8.210 nan 0.000 0.516 358 T N 1.767 116.457 114.554 0.228 0.000 2.934 358 T HA 0.393 4.744 4.350 0.002 0.000 0.283 358 T C 1.155 175.898 174.700 0.073 0.000 1.005 358 T CA -0.327 61.877 62.100 0.174 0.000 1.041 358 T CB 1.750 70.669 68.868 0.085 0.000 1.042 358 T HN 0.669 nan 8.240 nan 0.000 0.505 359 K N 0.409 120.887 120.400 0.130 0.000 2.074 359 K HA -0.104 4.217 4.320 0.002 0.000 0.209 359 K C 2.887 179.450 176.600 -0.063 0.000 1.048 359 K CA 2.760 59.048 56.287 0.002 0.000 0.926 359 K CB -2.008 30.565 32.500 0.122 0.000 0.713 359 K HN 0.975 nan 8.250 nan 0.000 0.444 360 Q N 0.827 120.617 119.800 -0.018 0.000 2.061 360 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 360 Q C 2.212 178.179 176.000 -0.055 0.000 0.984 360 Q CA 2.144 57.931 55.803 -0.026 0.000 0.846 360 Q CB -0.651 28.081 28.738 -0.009 0.000 0.902 360 Q HN 0.904 nan 8.270 nan 0.000 0.421 361 E N -1.174 118.995 120.200 -0.051 0.000 2.077 361 E HA -0.135 4.216 4.350 0.002 0.000 0.193 361 E C 1.914 178.436 176.600 -0.130 0.000 0.989 361 E CA 1.208 57.572 56.400 -0.059 0.000 0.800 361 E CB -0.221 29.474 29.700 -0.008 0.000 0.746 361 E HN 0.795 nan 8.360 nan 0.000 0.452 362 Y N 1.660 121.734 120.300 -0.376 0.000 2.163 362 Y HA -0.267 4.267 4.550 -0.026 0.000 0.288 362 Y C 2.311 178.038 175.900 -0.287 0.000 1.136 362 Y CA 2.194 59.994 58.100 -0.500 0.000 1.147 362 Y CB -0.738 36.997 38.460 -1.208 0.000 0.987 362 Y HN 0.128 nan 8.280 nan 0.000 0.509 363 D N -0.267 120.027 120.400 -0.176 0.000 2.158 363 D HA -0.217 4.424 4.640 0.002 0.000 0.197 363 D C 1.848 178.034 176.300 -0.190 0.000 0.995 363 D CA 1.886 55.802 54.000 -0.141 0.000 0.846 363 D CB -0.558 40.218 40.800 -0.040 0.000 0.941 363 D HN 0.727 nan 8.370 nan 0.000 0.456 364 E N -0.732 119.367 120.200 -0.168 0.000 2.060 364 E HA 0.236 4.587 4.350 0.002 0.000 0.189 364 E C 2.464 178.965 176.600 -0.165 0.000 0.974 364 E CA 0.751 57.072 56.400 -0.133 0.000 0.808 364 E CB 0.103 29.751 29.700 -0.087 0.000 0.768 364 E HN 0.524 nan 8.360 nan 0.000 0.453 365 A N 0.642 123.336 122.820 -0.209 0.000 2.140 365 A HA 0.412 4.733 4.320 0.002 0.000 0.209 365 A C 1.120 178.547 177.584 -0.262 0.000 1.181 365 A CA 0.781 52.710 52.037 -0.180 0.000 0.824 365 A CB 0.056 18.989 19.000 -0.111 0.000 0.879 365 A HN 0.293 nan 8.150 nan 0.000 0.480 366 G N -0.845 107.643 108.800 -0.520 0.000 2.782 366 G HA2 -0.151 3.810 3.960 0.002 0.000 0.228 366 G HA3 -0.151 3.810 3.960 0.002 0.000 0.228 366 G C -1.518 173.149 174.900 -0.388 0.000 1.372 366 G CA -0.235 44.465 45.100 -0.665 0.000 0.862 366 G HN 0.062 nan 8.290 nan 0.000 0.547 367 P HA -0.111 nan 4.420 nan 0.000 0.217 367 P C 2.208 179.584 177.300 0.127 0.000 1.148 367 P CA 2.597 65.820 63.100 0.205 0.000 0.828 367 P CB -0.129 31.676 31.700 0.175 0.000 0.783 368 S N -1.046 114.681 115.700 0.045 0.000 2.469 368 S HA -0.167 4.304 4.470 0.002 0.000 0.238 368 S C 1.862 176.521 174.600 0.098 0.000 0.998 368 S CA 0.588 58.823 58.200 0.058 0.000 0.957 368 S CB -1.451 61.753 63.200 0.007 0.000 0.764 368 S HN -0.032 nan 8.310 nan 0.000 0.514 369 I N 1.672 122.287 120.570 0.076 0.000 2.315 369 I HA -0.114 4.057 4.170 0.002 0.000 0.251 369 I C 2.323 178.518 176.117 0.131 0.000 1.125 369 I CA 0.935 62.289 61.300 0.091 0.000 1.392 369 I CB -0.678 37.359 38.000 0.063 0.000 1.065 369 I HN 0.298 nan 8.210 nan 0.000 0.424 370 V N -0.044 119.960 119.914 0.150 0.000 2.469 370 V HA -0.373 3.748 4.120 0.002 0.000 0.251 370 V C 2.498 178.660 176.094 0.113 0.000 1.064 370 V CA 2.539 64.904 62.300 0.109 0.000 1.066 370 V CB -0.798 31.096 31.823 0.119 0.000 0.667 370 V HN 0.689 nan 8.190 nan 0.000 0.461 371 H N -0.154 118.972 119.070 0.093 0.000 2.389 371 H HA -0.098 4.460 4.556 0.002 0.000 0.299 371 H C 2.529 178.001 175.328 0.239 0.000 1.081 371 H CA 2.167 58.299 56.048 0.140 0.000 1.345 371 H CB 0.064 29.890 29.762 0.107 0.000 1.393 371 H HN 0.294 nan 8.280 nan 0.000 0.520 372 R N 0.310 120.980 120.500 0.282 0.000 2.127 372 R HA 0.098 4.439 4.340 0.002 0.000 0.217 372 R C 1.764 178.238 176.300 0.289 0.000 1.074 372 R CA 1.442 57.732 56.100 0.315 0.000 0.991 372 R CB -0.116 30.308 30.300 0.206 0.000 0.895 372 R HN 0.433 nan 8.270 nan 0.000 0.450 373 K N -1.699 118.711 120.400 0.016 0.000 2.348 373 K HA 0.268 4.589 4.320 0.002 0.000 0.194 373 K C -0.014 176.253 176.600 -0.555 0.000 1.052 373 K CA 0.313 56.493 56.287 -0.178 0.000 1.004 373 K CB 0.662 33.153 32.500 -0.014 0.000 0.873 373 K HN 0.205 nan 8.250 nan 0.000 0.523 374 C N 2.277 121.220 119.300 -0.594 0.000 2.335 374 C HA 0.548 5.009 4.460 0.002 0.000 0.318 374 C C -0.620 174.110 174.990 -0.432 0.000 1.150 374 C CA -1.061 57.565 59.018 -0.653 0.000 1.466 374 C CB -1.300 26.082 27.740 -0.597 0.000 2.024 374 C HN 0.267 nan 8.230 nan 0.000 0.429 375 F N 0.000 119.997 119.950 0.078 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.060 58.000 0.100 0.000 1.383 375 F CB 0.000 39.032 39.000 0.053 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574