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 2uwc_1_A DATA FIRST_RESID 3 DATA SEQUENCE PPSPGYYPSS QITSLGFDQG YTNLWGPQHQ RVDQGSLTIW LDSTSGSGFK DATA SEQUENCE SINRYRSGYF GANIKLQSGY TAGVITSFYL SNNQDYPGKH DEIDIEFLGT DATA SEQUENCE IPGKPYTLQT NVFIEGSGDY NIIGRELRIH LWFDPTQDYH NYAIYWTPSE DATA SEQUENCE IIFFVDDVPI RRYPRKSDAT FPLRPMWVYG SVWDASSWAT XXXKYKADYR DATA SEQUENCE YQPFVGKYED FKLGSCTVEA ASSCNPASVS PYGQLSQQQV AAMEWVQKNY DATA SEQUENCE MVYNYCDDPT RDHTLTPEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 176.769 177.300 -0.885 0.000 1.155 3 P CA 0.000 62.172 63.100 -1.546 0.000 0.800 3 P CB 0.000 31.001 31.700 -1.165 0.000 0.726 4 P HA 0.216 nan 4.420 nan 0.000 0.275 4 P C 0.068 177.223 177.300 -0.243 0.000 1.228 4 P CA -0.003 62.844 63.100 -0.422 0.000 0.786 4 P CB 1.101 32.588 31.700 -0.356 0.000 0.927 5 S N 2.579 118.213 115.700 -0.109 0.000 2.593 5 S HA 0.019 4.489 4.470 0.000 0.000 0.300 5 S C -1.122 173.437 174.600 -0.068 0.000 1.267 5 S CA -0.843 57.353 58.200 -0.007 0.000 1.065 5 S CB -0.163 63.097 63.200 0.100 0.000 0.807 5 S HN 0.355 nan 8.310 nan 0.000 0.499 6 P HA 0.192 nan 4.420 nan 0.000 0.241 6 P C 0.986 178.221 177.300 -0.108 0.000 1.191 6 P CA 0.967 63.996 63.100 -0.118 0.000 0.771 6 P CB -0.385 31.238 31.700 -0.127 0.000 0.929 7 G N -1.168 107.553 108.800 -0.131 0.000 2.184 7 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 7 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 7 G C -0.281 174.660 174.900 0.070 0.000 0.975 7 G CA 0.361 45.480 45.100 0.031 0.000 0.642 7 G HN 0.504 nan 8.290 nan 0.000 0.536 8 Y N -0.917 119.185 120.300 -0.331 0.000 2.479 8 Y HA 0.589 5.139 4.550 0.001 0.000 0.338 8 Y C -1.310 174.294 175.900 -0.493 0.000 1.055 8 Y CA -1.611 56.357 58.100 -0.219 0.000 1.023 8 Y CB 1.311 39.689 38.460 -0.137 0.000 1.287 8 Y HN 0.103 nan 8.280 nan 0.000 0.447 9 Y N 7.584 127.647 120.300 -0.396 0.000 2.787 9 Y HA 0.337 4.887 4.550 0.001 0.000 0.352 9 Y C -2.008 173.654 175.900 -0.397 0.000 1.027 9 Y CA -2.369 55.569 58.100 -0.270 0.000 1.219 9 Y CB 0.895 39.230 38.460 -0.208 0.000 1.110 9 Y HN 0.512 nan 8.280 nan 0.000 0.614 10 P HA -0.254 nan 4.420 nan 0.000 0.217 10 P C 1.679 178.760 177.300 -0.365 0.000 1.151 10 P CA 2.247 65.124 63.100 -0.371 0.000 0.849 10 P CB 0.236 31.632 31.700 -0.507 0.000 0.787 11 S N -0.857 114.726 115.700 -0.196 0.000 2.447 11 S HA -0.093 4.378 4.470 0.000 0.000 0.233 11 S C 1.903 176.446 174.600 -0.095 0.000 1.006 11 S CA 1.223 59.373 58.200 -0.083 0.000 0.957 11 S CB -1.447 61.783 63.200 0.050 0.000 0.773 11 S HN 0.278 nan 8.310 nan 0.000 0.507 12 S N 0.471 116.103 115.700 -0.114 0.000 2.562 12 S HA 0.132 4.602 4.470 0.000 0.000 0.221 12 S C 1.467 175.985 174.600 -0.136 0.000 0.975 12 S CA 0.018 58.151 58.200 -0.113 0.000 0.918 12 S CB -0.323 62.807 63.200 -0.117 0.000 0.772 12 S HN 0.630 nan 8.310 nan 0.000 0.531 13 Q N 0.126 119.821 119.800 -0.174 0.000 2.282 13 Q HA 0.472 4.812 4.340 0.000 0.000 0.206 13 Q C -0.525 175.398 176.000 -0.128 0.000 0.878 13 Q CA 0.094 55.801 55.803 -0.160 0.000 0.944 13 Q CB 0.581 29.201 28.738 -0.197 0.000 1.100 13 Q HN 0.580 nan 8.270 nan 0.000 0.509 14 I N 0.721 121.220 120.570 -0.120 0.000 2.406 14 I HA 0.222 4.392 4.170 0.000 0.000 0.290 14 I C -0.206 175.899 176.117 -0.020 0.000 0.999 14 I CA -0.668 60.589 61.300 -0.072 0.000 1.124 14 I CB 2.156 40.103 38.000 -0.089 0.000 1.289 14 I HN -0.145 nan 8.210 nan 0.000 0.441 15 T N 4.274 118.826 114.554 -0.003 0.000 2.901 15 T HA 0.109 4.459 4.350 0.000 0.000 0.301 15 T C 0.443 175.175 174.700 0.052 0.000 1.012 15 T CA -0.251 61.857 62.100 0.013 0.000 1.135 15 T CB 0.559 69.433 68.868 0.010 0.000 0.936 15 T HN 0.535 nan 8.240 nan 0.000 0.539 16 S N 2.264 117.994 115.700 0.052 0.000 2.579 16 S HA 0.399 4.869 4.470 0.000 0.000 0.275 16 S C 0.254 174.927 174.600 0.122 0.000 1.345 16 S CA -0.768 57.487 58.200 0.092 0.000 1.031 16 S CB -0.027 63.204 63.200 0.051 0.000 0.892 16 S HN 0.587 nan 8.310 nan 0.000 0.529 17 L N -0.130 121.213 121.223 0.201 0.000 2.323 17 L HA 0.989 5.329 4.340 0.000 0.000 0.265 17 L C 0.270 177.311 176.870 0.285 0.000 1.012 17 L CA -1.178 53.783 54.840 0.201 0.000 0.820 17 L CB 1.025 43.191 42.059 0.177 0.000 1.334 17 L HN 0.588 nan 8.230 nan 0.000 0.427 18 G N -0.178 108.751 108.800 0.215 0.000 2.444 18 G HA2 0.221 4.182 3.960 0.000 0.000 0.268 18 G HA3 0.221 4.182 3.960 0.000 0.000 0.268 18 G C 0.149 175.193 174.900 0.241 0.000 1.203 18 G CA -0.340 44.913 45.100 0.255 0.000 0.835 18 G HN 0.793 nan 8.290 nan 0.000 0.543 19 F N 1.309 121.323 119.950 0.108 0.000 2.053 19 F HA -0.295 4.233 4.527 0.000 0.000 0.295 19 F C 2.125 177.874 175.800 -0.084 0.000 1.102 19 F CA 2.690 60.565 58.000 -0.210 0.000 1.225 19 F CB 0.132 39.032 39.000 -0.167 0.000 0.961 19 F HN 0.431 nan 8.300 nan 0.000 0.495 20 D N -0.419 119.976 120.400 -0.009 0.000 2.264 20 D HA -0.149 4.491 4.640 0.000 0.000 0.208 20 D C 2.151 178.385 176.300 -0.110 0.000 0.966 20 D CA 1.088 55.046 54.000 -0.071 0.000 0.864 20 D CB -0.415 40.437 40.800 0.086 0.000 0.933 20 D HN 0.564 nan 8.370 nan 0.000 0.499 21 Q N -0.413 119.347 119.800 -0.067 0.000 2.364 21 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 21 Q C 1.763 177.683 176.000 -0.134 0.000 0.970 21 Q CA 1.170 56.937 55.803 -0.060 0.000 0.888 21 Q CB 0.213 28.953 28.738 0.004 0.000 0.951 21 Q HN 0.256 nan 8.270 nan 0.000 0.469 22 G N -1.823 106.819 108.800 -0.264 0.000 2.989 22 G HA2 0.199 4.159 3.960 0.000 0.000 0.221 22 G HA3 0.199 4.159 3.960 0.000 0.000 0.221 22 G C -0.369 174.034 174.900 -0.828 0.000 1.050 22 G CA -0.127 44.685 45.100 -0.481 0.000 0.913 22 G HN 0.092 nan 8.290 nan 0.000 0.587 23 Y N -0.872 119.087 120.300 -0.568 0.000 2.615 23 Y HA 0.731 5.281 4.550 0.000 0.000 0.341 23 Y C -0.244 175.213 175.900 -0.738 0.000 1.089 23 Y CA -0.902 56.767 58.100 -0.719 0.000 1.049 23 Y CB 2.300 40.025 38.460 -1.224 0.000 1.296 23 Y HN -0.074 nan 8.280 nan 0.000 0.470 24 T N 0.848 115.304 114.554 -0.164 0.000 2.916 24 T HA 0.296 4.647 4.350 0.000 0.000 0.305 24 T C -1.305 173.546 174.700 0.252 0.000 1.119 24 T CA -0.829 61.300 62.100 0.047 0.000 1.008 24 T CB 1.024 69.898 68.868 0.010 0.000 1.129 24 T HN 0.683 nan 8.240 nan 0.000 0.480 25 N N 2.532 121.400 118.700 0.280 0.000 2.412 25 N HA 0.138 4.878 4.740 0.000 0.000 0.254 25 N C 0.616 176.184 175.510 0.098 0.000 1.232 25 N CA 0.012 53.166 53.050 0.174 0.000 0.880 25 N CB 0.650 39.183 38.487 0.076 0.000 1.076 25 N HN 0.500 nan 8.380 nan 0.000 0.458 26 L N 3.925 125.177 121.223 0.049 0.000 2.433 26 L HA 0.485 4.825 4.340 0.000 0.000 0.200 26 L C -0.553 176.470 176.870 0.254 0.000 1.059 26 L CA 0.865 55.783 54.840 0.131 0.000 0.835 26 L CB -0.172 42.020 42.059 0.222 0.000 1.076 26 L HN 0.832 nan 8.230 nan 0.000 0.481 27 W N -2.233 119.080 121.300 0.022 0.000 3.042 27 W HA 0.613 5.274 4.660 0.000 0.000 0.342 27 W C 0.516 177.016 176.519 -0.031 0.000 1.240 27 W CA -1.021 56.312 57.345 -0.018 0.000 1.166 27 W CB 0.227 29.665 29.460 -0.037 0.000 1.469 27 W HN 0.286 nan 8.180 nan 0.000 0.579 28 G N 2.185 111.056 108.800 0.118 0.000 2.350 28 G HA2 -0.244 3.716 3.960 0.000 0.000 0.298 28 G HA3 -0.244 3.716 3.960 0.000 0.000 0.298 28 G C -0.982 173.821 174.900 -0.162 0.000 1.037 28 G CA 0.013 45.059 45.100 -0.090 0.000 1.074 28 G HN 0.584 nan 8.290 nan 0.000 0.511 29 P HA -0.166 nan 4.420 nan 0.000 0.220 29 P C 1.878 179.135 177.300 -0.073 0.000 1.148 29 P CA 1.576 64.635 63.100 -0.069 0.000 0.803 29 P CB 0.137 31.828 31.700 -0.014 0.000 0.782 30 Q N -0.296 119.467 119.800 -0.062 0.000 2.369 30 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 30 Q C 0.343 176.363 176.000 0.033 0.000 0.963 30 Q CA 1.573 57.389 55.803 0.021 0.000 0.894 30 Q CB -1.119 27.653 28.738 0.056 0.000 0.965 30 Q HN 0.358 nan 8.270 nan 0.000 0.475 31 H N 0.382 119.123 119.070 -0.548 0.000 2.472 31 H HA 0.444 5.000 4.556 0.000 0.000 0.287 31 H C -0.789 173.662 175.328 -1.462 0.000 1.112 31 H CA -0.205 54.950 56.048 -1.489 0.000 1.021 31 H CB 0.316 29.395 29.762 -1.139 0.000 1.635 31 H HN 0.349 nan 8.280 nan 0.000 0.559 32 Q N 1.321 120.763 119.800 -0.597 0.000 2.359 32 Q HA 0.477 4.817 4.340 0.000 0.000 0.274 32 Q C -0.977 175.033 176.000 0.016 0.000 1.074 32 Q CA -1.109 54.546 55.803 -0.247 0.000 0.810 32 Q CB 2.326 30.938 28.738 -0.210 0.000 1.342 32 Q HN 0.493 nan 8.270 nan 0.000 0.427 33 R N 0.372 120.939 120.500 0.111 0.000 2.698 33 R HA 0.750 5.090 4.340 0.000 0.000 0.275 33 R C -1.691 174.590 176.300 -0.032 0.000 1.001 33 R CA -0.832 55.319 56.100 0.085 0.000 0.896 33 R CB 1.681 32.092 30.300 0.184 0.000 1.218 33 R HN 0.259 nan 8.270 nan 0.000 0.462 34 V N 1.863 121.753 119.914 -0.040 0.000 2.444 34 V HA 0.362 4.482 4.120 0.000 0.000 0.294 34 V C -0.916 175.188 176.094 0.016 0.000 1.022 34 V CA -0.638 61.628 62.300 -0.056 0.000 0.850 34 V CB 1.809 33.595 31.823 -0.062 0.000 0.992 34 V HN 0.803 nan 8.190 nan 0.000 0.426 35 D N 4.676 125.093 120.400 0.030 0.000 2.440 35 D HA 0.365 5.005 4.640 0.000 0.000 0.252 35 D C -0.212 176.114 176.300 0.043 0.000 1.180 35 D CA -0.325 53.697 54.000 0.036 0.000 0.894 35 D CB 1.812 42.631 40.800 0.032 0.000 1.111 35 D HN 0.598 nan 8.370 nan 0.000 0.544 36 Q N 0.791 120.619 119.800 0.048 0.000 2.453 36 Q HA -0.229 4.112 4.340 0.000 0.000 0.294 36 Q C 1.039 177.083 176.000 0.073 0.000 1.295 36 Q CA 1.091 56.924 55.803 0.050 0.000 0.853 36 Q CB -1.635 27.121 28.738 0.030 0.000 1.193 36 Q HN 1.012 nan 8.270 nan 0.000 0.461 37 G N -2.625 106.240 108.800 0.109 0.000 2.195 37 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 37 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 37 G C 0.182 175.220 174.900 0.230 0.000 0.984 37 G CA 0.006 45.215 45.100 0.182 0.000 0.633 37 G HN 0.518 nan 8.290 nan 0.000 0.525 38 S N 0.694 116.473 115.700 0.132 0.000 2.508 38 S HA 0.709 5.179 4.470 0.000 0.000 0.284 38 S C -0.043 174.601 174.600 0.073 0.000 1.192 38 S CA -0.596 57.670 58.200 0.111 0.000 1.070 38 S CB 2.086 65.308 63.200 0.037 0.000 1.004 38 S HN 0.479 nan 8.310 nan 0.000 0.493 39 L N 3.123 124.397 121.223 0.084 0.000 2.317 39 L HA 0.543 4.883 4.340 0.000 0.000 0.281 39 L C -0.769 176.154 176.870 0.087 0.000 1.024 39 L CA -0.198 54.598 54.840 -0.073 0.000 0.810 39 L CB 1.600 43.509 42.059 -0.250 0.000 1.240 39 L HN 0.608 nan 8.230 nan 0.000 0.427 40 T N 5.961 120.563 114.554 0.081 0.000 2.812 40 T HA 0.542 4.892 4.350 0.000 0.000 0.282 40 T C -0.271 174.603 174.700 0.289 0.000 0.990 40 T CA -0.334 61.901 62.100 0.227 0.000 0.960 40 T CB 1.457 70.458 68.868 0.222 0.000 0.948 40 T HN 0.551 nan 8.240 nan 0.000 0.438 41 I N 0.117 120.902 120.570 0.359 0.000 2.740 41 I HA 1.012 5.183 4.170 0.000 0.000 0.303 41 I C -1.352 175.064 176.117 0.498 0.000 1.044 41 I CA -1.365 60.109 61.300 0.290 0.000 1.064 41 I CB 2.114 40.204 38.000 0.150 0.000 1.249 41 I HN 0.858 nan 8.210 nan 0.000 0.433 42 W N 4.529 125.922 121.300 0.155 0.000 3.075 42 W HA 0.762 5.422 4.660 0.001 0.000 0.334 42 W C -2.558 174.126 176.519 0.274 0.000 1.243 42 W CA -1.272 56.169 57.345 0.161 0.000 1.170 42 W CB 0.969 30.447 29.460 0.030 0.000 1.452 42 W HN 0.640 nan 8.180 nan 0.000 0.572 43 L N 3.594 125.135 121.223 0.530 0.000 2.362 43 L HA 0.717 5.058 4.340 0.000 0.000 0.275 43 L C -0.970 176.303 176.870 0.671 0.000 0.998 43 L CA -0.139 55.050 54.840 0.581 0.000 0.820 43 L CB 1.197 43.603 42.059 0.579 0.000 1.270 43 L HN 0.688 nan 8.230 nan 0.000 0.415 44 D N 1.122 121.904 120.400 0.637 0.000 2.781 44 D HA 0.348 4.988 4.640 0.000 0.000 0.295 44 D C 0.473 177.025 176.300 0.419 0.000 1.143 44 D CA 0.076 54.431 54.000 0.593 0.000 1.076 44 D CB 0.661 41.694 40.800 0.390 0.000 1.444 44 D HN 0.372 nan 8.370 nan 0.000 0.567 45 S N -1.771 113.969 115.700 0.068 0.000 2.507 45 S HA -0.074 4.396 4.470 0.000 0.000 0.235 45 S C 1.420 175.937 174.600 -0.139 0.000 0.988 45 S CA 1.121 59.058 58.200 -0.438 0.000 0.944 45 S CB -0.692 62.233 63.200 -0.458 0.000 0.762 45 S HN 0.541 nan 8.310 nan 0.000 0.526 46 T N 0.807 115.395 114.554 0.057 0.000 3.010 46 T HA 0.300 4.650 4.350 0.000 0.000 0.252 46 T C 0.588 175.314 174.700 0.043 0.000 1.047 46 T CA 0.860 62.994 62.100 0.057 0.000 1.140 46 T CB 0.091 69.029 68.868 0.116 0.000 0.885 46 T HN 0.472 nan 8.240 nan 0.000 0.464 47 S N -1.056 114.716 115.700 0.119 0.000 2.580 47 S HA 0.554 5.024 4.470 0.000 0.000 0.281 47 S C -0.283 174.460 174.600 0.237 0.000 1.129 47 S CA -0.428 57.807 58.200 0.059 0.000 0.862 47 S CB 0.825 63.889 63.200 -0.228 0.000 1.090 47 S HN 0.359 nan 8.310 nan 0.000 0.451 48 G N 1.156 110.145 108.800 0.315 0.000 2.543 48 G HA2 0.725 4.685 3.960 0.000 0.000 0.267 48 G HA3 0.725 4.685 3.960 0.000 0.000 0.267 48 G C -0.399 174.654 174.900 0.256 0.000 1.406 48 G CA -0.168 45.172 45.100 0.400 0.000 1.048 48 G HN 1.069 nan 8.290 nan 0.000 0.548 49 S N -2.792 112.989 115.700 0.135 0.000 2.570 49 S HA 0.750 5.221 4.470 0.000 0.000 0.270 49 S C -0.536 173.606 174.600 -0.763 0.000 1.149 49 S CA 0.139 58.118 58.200 -0.369 0.000 0.837 49 S CB 1.590 64.637 63.200 -0.255 0.000 1.124 49 S HN 1.704 nan 8.310 nan 0.000 0.465 50 G N 1.578 109.560 108.800 -1.363 0.000 2.667 50 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 50 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 50 G C -1.611 172.856 174.900 -0.723 0.000 1.467 50 G CA -0.620 43.667 45.100 -1.355 0.000 0.852 50 G HN 0.946 nan 8.290 nan 0.000 0.521 51 F N -0.553 119.157 119.950 -0.400 0.000 2.593 51 F HA 0.930 5.457 4.527 0.001 0.000 0.320 51 F C -0.458 175.311 175.800 -0.052 0.000 1.060 51 F CA -1.438 56.492 58.000 -0.118 0.000 0.940 51 F CB 2.458 41.505 39.000 0.078 0.000 1.268 51 F HN 0.569 nan 8.300 nan 0.000 0.475 52 K N 1.213 121.690 120.400 0.128 0.000 2.469 52 K HA 0.495 4.816 4.320 0.000 0.000 0.254 52 K C -0.794 175.866 176.600 0.100 0.000 0.939 52 K CA -0.785 55.405 56.287 -0.161 0.000 0.812 52 K CB 2.146 34.452 32.500 -0.324 0.000 1.301 52 K HN 1.036 nan 8.250 nan 0.000 0.433 53 S N 3.606 119.334 115.700 0.048 0.000 2.568 53 S HA 0.010 4.480 4.470 0.000 0.000 0.282 53 S C 1.614 176.237 174.600 0.040 0.000 1.338 53 S CA -0.462 57.698 58.200 -0.068 0.000 1.045 53 S CB 0.278 63.497 63.200 0.032 0.000 0.873 53 S HN 0.703 nan 8.310 nan 0.000 0.516 54 I N -0.855 119.673 120.570 -0.070 0.000 2.830 54 I HA 0.033 4.203 4.170 0.000 0.000 0.263 54 I C -0.123 176.058 176.117 0.107 0.000 1.230 54 I CA 0.727 62.042 61.300 0.026 0.000 1.480 54 I CB -0.372 37.593 38.000 -0.058 0.000 1.095 54 I HN 0.444 nan 8.210 nan 0.000 0.455 55 N N 2.202 120.871 118.700 -0.052 0.000 2.319 55 N HA 0.415 5.155 4.740 0.000 0.000 0.305 55 N C -0.795 174.223 175.510 -0.820 0.000 1.103 55 N CA -0.563 52.217 53.050 -0.449 0.000 0.815 55 N CB 1.833 39.886 38.487 -0.724 0.000 1.288 55 N HN 0.174 nan 8.380 nan 0.000 0.493 56 R N 1.116 120.829 120.500 -1.312 0.000 2.410 56 R HA 0.342 4.683 4.340 0.000 0.000 0.288 56 R C -0.808 175.001 176.300 -0.818 0.000 1.051 56 R CA -0.184 55.163 56.100 -1.255 0.000 1.021 56 R CB 0.649 30.214 30.300 -1.225 0.000 1.032 56 R HN 0.504 nan 8.270 nan 0.000 0.481 57 Y N 0.386 120.580 120.300 -0.177 0.000 2.485 57 Y HA 0.255 4.805 4.550 0.000 0.000 0.345 57 Y C 1.219 177.223 175.900 0.173 0.000 0.998 57 Y CA -0.882 57.267 58.100 0.082 0.000 1.059 57 Y CB 1.763 40.428 38.460 0.341 0.000 1.234 57 Y HN 0.524 nan 8.280 nan 0.000 0.461 58 R N -0.264 120.361 120.500 0.208 0.000 2.290 58 R HA 0.494 4.834 4.340 0.000 0.000 0.197 58 R C -0.345 175.682 176.300 -0.455 0.000 0.913 58 R CA 0.221 56.312 56.100 -0.016 0.000 1.040 58 R CB 0.687 30.966 30.300 -0.036 0.000 0.992 58 R HN 0.388 nan 8.270 nan 0.000 0.500 59 S N -1.613 113.936 115.700 -0.251 0.000 2.678 59 S HA 0.566 5.036 4.470 0.000 0.000 0.290 59 S C -1.273 173.359 174.600 0.054 0.000 1.047 59 S CA -0.129 57.853 58.200 -0.364 0.000 0.851 59 S CB 1.518 64.571 63.200 -0.244 0.000 1.058 59 S HN 0.652 nan 8.310 nan 0.000 0.451 60 G N 1.301 110.103 108.800 0.004 0.000 2.343 60 G HA2 0.362 4.322 3.960 0.000 0.000 0.289 60 G HA3 0.362 4.322 3.960 0.000 0.000 0.289 60 G C -2.394 172.380 174.900 -0.209 0.000 1.295 60 G CA -0.580 44.392 45.100 -0.214 0.000 0.869 60 G HN 1.051 nan 8.290 nan 0.000 0.522 61 Y N 0.060 120.072 120.300 -0.480 0.000 2.341 61 Y HA 0.770 5.321 4.550 0.000 0.000 0.338 61 Y C -1.331 174.254 175.900 -0.525 0.000 0.965 61 Y CA -1.324 56.672 58.100 -0.173 0.000 1.108 61 Y CB 1.400 39.900 38.460 0.067 0.000 1.180 61 Y HN 0.409 nan 8.280 nan 0.000 0.458 62 F N 4.994 124.877 119.950 -0.111 0.000 2.553 62 F HA 0.689 5.216 4.527 0.000 0.000 0.335 62 F C 0.303 176.196 175.800 0.155 0.000 1.148 62 F CA -0.769 57.307 58.000 0.128 0.000 0.963 62 F CB 1.795 40.915 39.000 0.200 0.000 1.217 62 F HN 0.669 nan 8.300 nan 0.000 0.441 63 G N 1.039 110.013 108.800 0.290 0.000 2.658 63 G HA2 0.892 4.853 3.960 0.000 0.000 0.292 63 G HA3 0.892 4.853 3.960 0.000 0.000 0.292 63 G C -1.906 173.040 174.900 0.077 0.000 1.320 63 G CA -1.092 44.100 45.100 0.153 0.000 0.933 63 G HN 0.881 nan 8.290 nan 0.000 0.476 64 A N -0.089 122.637 122.820 -0.157 0.000 2.589 64 A HA 0.666 4.986 4.320 0.000 0.000 0.296 64 A C -0.757 176.745 177.584 -0.136 0.000 1.062 64 A CA -0.805 51.068 52.037 -0.273 0.000 0.686 64 A CB 1.033 19.750 19.000 -0.471 0.000 1.282 64 A HN 0.634 nan 8.150 nan 0.000 0.404 65 N N 0.607 119.206 118.700 -0.168 0.000 2.488 65 N HA 0.554 5.294 4.740 0.000 0.000 0.274 65 N C -1.057 174.495 175.510 0.070 0.000 1.111 65 N CA 0.180 53.212 53.050 -0.030 0.000 0.974 65 N CB 0.774 39.196 38.487 -0.108 0.000 1.089 65 N HN 0.514 nan 8.380 nan 0.000 0.465 66 I N 1.617 122.292 120.570 0.176 0.000 2.569 66 I HA 0.284 4.455 4.170 0.000 0.000 0.290 66 I C -0.508 175.508 176.117 -0.170 0.000 1.088 66 I CA -0.691 60.557 61.300 -0.086 0.000 1.047 66 I CB 2.340 40.151 38.000 -0.316 0.000 1.237 66 I HN 0.314 nan 8.210 nan 0.000 0.421 67 K N 6.527 126.638 120.400 -0.481 0.000 2.345 67 K HA 0.708 5.028 4.320 0.000 0.000 0.255 67 K C -1.583 174.719 176.600 -0.496 0.000 0.934 67 K CA -0.526 55.400 56.287 -0.601 0.000 0.801 67 K CB 1.635 33.479 32.500 -1.094 0.000 1.137 67 K HN 0.544 nan 8.250 nan 0.000 0.424 68 L N 2.802 123.740 121.223 -0.475 0.000 2.344 68 L HA 0.356 4.696 4.340 0.000 0.000 0.272 68 L C 0.079 176.829 176.870 -0.200 0.000 1.035 68 L CA -1.136 53.438 54.840 -0.444 0.000 0.807 68 L CB 1.510 43.061 42.059 -0.846 0.000 1.237 68 L HN 0.676 nan 8.230 nan 0.000 0.442 69 Q N 1.385 121.161 119.800 -0.040 0.000 2.330 69 Q HA 0.095 4.435 4.340 0.000 0.000 0.279 69 Q C -0.658 175.419 176.000 0.128 0.000 1.024 69 Q CA 0.342 56.191 55.803 0.077 0.000 0.900 69 Q CB 0.898 29.753 28.738 0.195 0.000 1.221 69 Q HN 0.608 nan 8.270 nan 0.000 0.396 70 S N 2.329 118.075 115.700 0.078 0.000 2.632 70 S HA 0.766 5.236 4.470 0.000 0.000 0.271 70 S C 0.242 174.892 174.600 0.083 0.000 1.260 70 S CA -0.133 58.112 58.200 0.075 0.000 1.010 70 S CB 0.969 64.189 63.200 0.034 0.000 0.965 70 S HN 1.127 nan 8.310 nan 0.000 0.534 71 G N 0.991 109.819 108.800 0.047 0.000 2.512 71 G HA2 -0.278 3.683 3.960 0.000 0.000 0.240 71 G HA3 -0.278 3.683 3.960 0.000 0.000 0.240 71 G C -0.477 174.400 174.900 -0.038 0.000 1.246 71 G CA -0.256 44.856 45.100 0.019 0.000 0.919 71 G HN 0.788 nan 8.290 nan 0.000 0.577 72 Y N 2.559 122.717 120.300 -0.238 0.000 2.587 72 Y HA 0.412 4.963 4.550 0.000 0.000 0.344 72 Y C 1.724 177.546 175.900 -0.129 0.000 1.061 72 Y CA 1.270 59.134 58.100 -0.393 0.000 1.370 72 Y CB 0.659 38.453 38.460 -1.109 0.000 1.163 72 Y HN 0.854 nan 8.280 nan 0.000 0.527 73 T N 1.937 116.346 114.554 -0.241 0.000 3.275 73 T HA 0.463 4.813 4.350 0.000 0.000 0.298 73 T C 0.359 174.780 174.700 -0.463 0.000 0.988 73 T CA -0.080 61.878 62.100 -0.237 0.000 0.936 73 T CB -0.300 68.469 68.868 -0.166 0.000 1.159 73 T HN 0.703 nan 8.240 nan 0.000 0.519 74 A N 0.750 123.202 122.820 -0.614 0.000 2.565 74 A HA 0.512 4.832 4.320 0.000 0.000 0.237 74 A C 1.779 179.175 177.584 -0.313 0.000 1.053 74 A CA 0.672 52.427 52.037 -0.469 0.000 0.755 74 A CB -1.045 17.657 19.000 -0.496 0.000 0.980 74 A HN 1.703 nan 8.150 nan 0.000 0.506 75 G N 0.277 108.912 108.800 -0.276 0.000 2.179 75 G HA2 -0.056 3.904 3.960 0.000 0.000 0.260 75 G HA3 -0.056 3.904 3.960 0.000 0.000 0.260 75 G C 0.457 175.135 174.900 -0.371 0.000 0.977 75 G CA 0.680 45.635 45.100 -0.241 0.000 0.641 75 G HN 2.313 nan 8.290 nan 0.000 0.533 76 V N 0.925 120.564 119.914 -0.459 0.000 2.513 76 V HA 0.817 4.937 4.120 0.000 0.000 0.299 76 V C 0.064 175.894 176.094 -0.439 0.000 1.035 76 V CA -1.257 60.748 62.300 -0.492 0.000 0.889 76 V CB 1.525 32.992 31.823 -0.592 0.000 0.988 76 V HN 0.289 nan 8.190 nan 0.000 0.440 77 I N 5.357 125.553 120.570 -0.624 0.000 2.433 77 I HA 0.445 4.615 4.170 0.000 0.000 0.292 77 I C -0.143 175.820 176.117 -0.257 0.000 1.001 77 I CA -0.362 60.580 61.300 -0.596 0.000 1.119 77 I CB 2.269 39.564 38.000 -1.174 0.000 1.289 77 I HN 0.624 nan 8.210 nan 0.000 0.438 78 T N 4.103 118.697 114.554 0.068 0.000 2.797 78 T HA 0.489 4.839 4.350 0.000 0.000 0.279 78 T C -0.179 174.789 174.700 0.445 0.000 0.991 78 T CA -0.649 61.622 62.100 0.285 0.000 0.979 78 T CB 1.476 70.462 68.868 0.197 0.000 0.943 78 T HN 0.718 nan 8.240 nan 0.000 0.444 79 S N 2.270 118.307 115.700 0.562 0.000 2.570 79 S HA 0.857 5.327 4.470 0.000 0.000 0.286 79 S C -1.476 173.589 174.600 0.775 0.000 1.099 79 S CA -0.893 57.655 58.200 0.579 0.000 0.913 79 S CB 1.814 65.346 63.200 0.553 0.000 1.085 79 S HN 0.590 nan 8.310 nan 0.000 0.480 80 F N 3.055 123.323 119.950 0.529 0.000 2.607 80 F HA 0.704 5.232 4.527 0.001 0.000 0.322 80 F C -1.657 174.420 175.800 0.462 0.000 1.176 80 F CA -0.522 57.769 58.000 0.484 0.000 0.977 80 F CB 1.389 40.704 39.000 0.526 0.000 1.242 80 F HN 0.891 nan 8.300 nan 0.000 0.465 81 Y N 4.380 124.478 120.300 -0.336 0.000 2.677 81 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 81 Y C -2.372 173.399 175.900 -0.215 0.000 1.196 81 Y CA -2.043 55.954 58.100 -0.171 0.000 1.059 81 Y CB 1.024 39.482 38.460 -0.003 0.000 1.315 81 Y HN 0.485 nan 8.280 nan 0.000 0.455 82 L N 2.470 123.656 121.223 -0.061 0.000 2.334 82 L HA 0.869 5.210 4.340 0.000 0.000 0.276 82 L C -0.219 176.705 176.870 0.090 0.000 1.014 82 L CA -0.905 53.846 54.840 -0.149 0.000 0.815 82 L CB 1.934 43.749 42.059 -0.407 0.000 1.268 82 L HN 0.811 nan 8.230 nan 0.000 0.428 83 S N 0.890 116.711 115.700 0.202 0.000 2.552 83 S HA 0.417 4.888 4.470 0.000 0.000 0.272 83 S C -1.140 173.683 174.600 0.371 0.000 1.150 83 S CA -0.715 57.647 58.200 0.269 0.000 0.849 83 S CB 1.404 64.732 63.200 0.213 0.000 1.113 83 S HN 0.795 nan 8.310 nan 0.000 0.458 84 N N 2.240 121.134 118.700 0.324 0.000 2.433 84 N HA 0.160 4.900 4.740 0.000 0.000 0.270 84 N C 0.596 176.249 175.510 0.238 0.000 1.354 84 N CA -0.521 52.754 53.050 0.374 0.000 0.889 84 N CB -0.301 38.444 38.487 0.430 0.000 1.285 84 N HN 0.579 nan 8.380 nan 0.000 0.503 85 N N 1.049 119.779 118.700 0.050 0.000 2.149 85 N HA -0.201 4.540 4.740 0.000 0.000 0.188 85 N C 0.942 176.357 175.510 -0.159 0.000 1.019 85 N CA 1.217 54.133 53.050 -0.224 0.000 0.857 85 N CB 0.173 38.255 38.487 -0.675 0.000 0.997 85 N HN 0.480 nan 8.380 nan 0.000 0.426 86 Q N -0.410 119.311 119.800 -0.133 0.000 2.369 86 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 86 Q C 0.610 176.526 176.000 -0.139 0.000 0.963 86 Q CA 0.785 56.498 55.803 -0.151 0.000 0.894 86 Q CB 0.216 28.843 28.738 -0.185 0.000 0.965 86 Q HN 0.427 nan 8.270 nan 0.000 0.475 87 D N -0.985 119.327 120.400 -0.147 0.000 2.301 87 D HA -0.018 4.622 4.640 0.000 0.000 0.206 87 D C -0.111 175.802 176.300 -0.645 0.000 0.979 87 D CA 0.864 54.623 54.000 -0.403 0.000 0.874 87 D CB 0.438 40.942 40.800 -0.494 0.000 0.968 87 D HN 0.256 nan 8.370 nan 0.000 0.510 88 Y N 0.028 120.364 120.300 0.059 0.000 2.497 88 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 88 Y C -2.499 173.417 175.900 0.028 0.000 1.046 88 Y CA -2.134 56.000 58.100 0.056 0.000 1.160 88 Y CB 1.442 39.959 38.460 0.094 0.000 1.123 88 Y HN -0.218 nan 8.280 nan 0.000 0.638 89 P HA 0.100 nan 4.420 nan 0.000 0.267 89 P C 1.072 178.375 177.300 0.005 0.000 1.209 89 P CA 1.358 64.435 63.100 -0.038 0.000 0.763 89 P CB 0.950 32.598 31.700 -0.086 0.000 0.816 90 G N 3.061 111.852 108.800 -0.015 0.000 2.220 90 G HA2 -0.308 3.653 3.960 0.000 0.000 0.269 90 G HA3 -0.308 3.653 3.960 0.000 0.000 0.269 90 G C 0.295 175.285 174.900 0.151 0.000 0.977 90 G CA 0.154 45.287 45.100 0.056 0.000 0.634 90 G HN 0.593 nan 8.290 nan 0.000 0.539 91 K N 0.403 120.926 120.400 0.204 0.000 3.239 91 K HA 0.341 4.661 4.320 0.000 0.000 0.204 91 K C 0.098 176.779 176.600 0.134 0.000 1.126 91 K CA -0.087 56.277 56.287 0.128 0.000 0.948 91 K CB 0.394 32.948 32.500 0.091 0.000 0.818 91 K HN 0.819 nan 8.250 nan 0.000 0.480 92 H N -1.997 117.087 119.070 0.023 0.000 2.676 92 H HA 0.456 5.012 4.556 0.000 0.000 0.352 92 H C -0.902 174.444 175.328 0.030 0.000 1.193 92 H CA -1.062 55.025 56.048 0.064 0.000 1.243 92 H CB 1.251 31.043 29.762 0.051 0.000 1.751 92 H HN -0.112 nan 8.280 nan 0.000 0.567 93 D N 0.133 120.528 120.400 -0.008 0.000 2.198 93 D HA 0.338 4.978 4.640 0.000 0.000 0.247 93 D C -0.655 175.663 176.300 0.030 0.000 1.010 93 D CA -0.530 53.428 54.000 -0.071 0.000 0.880 93 D CB 2.665 43.424 40.800 -0.068 0.000 1.209 93 D HN 0.694 nan 8.370 nan 0.000 0.451 94 E N 0.662 120.869 120.200 0.012 0.000 2.363 94 E HA 0.495 4.845 4.350 0.000 0.000 0.281 94 E C -1.610 175.003 176.600 0.022 0.000 0.953 94 E CA -0.584 55.877 56.400 0.102 0.000 0.778 94 E CB 1.897 31.745 29.700 0.247 0.000 1.220 94 E HN 0.337 nan 8.360 nan 0.000 0.431 95 I N 3.431 123.996 120.570 -0.009 0.000 2.468 95 I HA 0.364 4.535 4.170 0.000 0.000 0.285 95 I C -1.129 175.090 176.117 0.171 0.000 1.039 95 I CA -0.748 60.550 61.300 -0.004 0.000 1.074 95 I CB 1.623 39.501 38.000 -0.203 0.000 1.228 95 I HN 0.323 nan 8.210 nan 0.000 0.436 96 D N 7.343 127.888 120.400 0.241 0.000 2.350 96 D HA 0.571 5.211 4.640 0.000 0.000 0.245 96 D C -0.463 175.995 176.300 0.264 0.000 1.036 96 D CA -0.287 53.852 54.000 0.230 0.000 0.848 96 D CB 3.207 44.053 40.800 0.076 0.000 1.307 96 D HN 0.288 nan 8.370 nan 0.000 0.469 97 I N 1.488 122.213 120.570 0.257 0.000 2.362 97 I HA 0.201 4.371 4.170 0.000 0.000 0.289 97 I C -0.058 176.008 176.117 -0.085 0.000 0.994 97 I CA -0.402 60.932 61.300 0.057 0.000 1.158 97 I CB 1.253 39.361 38.000 0.180 0.000 1.315 97 I HN 0.066 nan 8.210 nan 0.000 0.451 98 E N 6.133 126.159 120.200 -0.290 0.000 2.218 98 E HA 0.415 4.765 4.350 0.000 0.000 0.263 98 E C -1.469 174.866 176.600 -0.442 0.000 0.879 98 E CA -0.643 55.612 56.400 -0.240 0.000 0.762 98 E CB 2.149 31.764 29.700 -0.141 0.000 1.166 98 E HN 0.296 nan 8.360 nan 0.000 0.415 99 F N 3.029 122.941 119.950 -0.064 0.000 2.391 99 F HA 0.284 4.811 4.527 0.001 0.000 0.359 99 F C 0.156 175.966 175.800 0.017 0.000 1.122 99 F CA -0.783 57.198 58.000 -0.032 0.000 1.120 99 F CB 0.540 39.452 39.000 -0.146 0.000 1.142 99 F HN 0.178 nan 8.300 nan 0.000 0.483 100 L N 4.052 125.365 121.223 0.150 0.000 2.265 100 L HA 0.476 4.817 4.340 0.000 0.000 0.288 100 L C 0.853 177.635 176.870 -0.147 0.000 1.058 100 L CA -0.659 54.148 54.840 -0.056 0.000 0.809 100 L CB 0.555 42.542 42.059 -0.120 0.000 1.179 100 L HN 0.745 nan 8.230 nan 0.000 0.429 101 G N 1.684 110.316 108.800 -0.280 0.000 2.569 101 G HA2 0.419 4.379 3.960 0.000 0.000 0.249 101 G HA3 0.419 4.379 3.960 0.000 0.000 0.249 101 G C -0.369 174.189 174.900 -0.570 0.000 1.216 101 G CA 0.008 44.786 45.100 -0.536 0.000 0.845 101 G HN 0.522 nan 8.290 nan 0.000 0.568 102 T N -0.479 113.646 114.554 -0.714 0.000 2.812 102 T HA 0.533 4.884 4.350 0.000 0.000 0.294 102 T C -0.174 174.164 174.700 -0.603 0.000 1.159 102 T CA -0.589 61.169 62.100 -0.570 0.000 1.008 102 T CB 1.057 69.621 68.868 -0.507 0.000 1.289 102 T HN 0.338 nan 8.240 nan 0.000 0.514 103 I N 2.897 123.149 120.570 -0.530 0.000 2.612 103 I HA 0.350 4.521 4.170 0.000 0.000 0.295 103 I C -2.063 173.863 176.117 -0.318 0.000 1.011 103 I CA -2.530 58.432 61.300 -0.563 0.000 1.326 103 I CB 1.654 39.402 38.000 -0.421 0.000 1.427 103 I HN 0.449 nan 8.210 nan 0.000 0.537 104 P HA 0.162 nan 4.420 nan 0.000 0.271 104 P C 0.538 177.783 177.300 -0.093 0.000 1.216 104 P CA 0.343 63.369 63.100 -0.122 0.000 0.776 104 P CB 0.787 32.454 31.700 -0.055 0.000 0.881 105 G N 0.896 109.648 108.800 -0.081 0.000 2.259 105 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 105 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 105 G C -0.087 174.760 174.900 -0.088 0.000 1.001 105 G CA 0.086 45.147 45.100 -0.065 0.000 0.627 105 G HN 0.776 nan 8.290 nan 0.000 0.501 106 K N 0.643 120.966 120.400 -0.127 0.000 2.340 106 K HA 0.759 5.079 4.320 0.000 0.000 0.244 106 K C -3.245 173.244 176.600 -0.184 0.000 0.973 106 K CA -1.978 54.219 56.287 -0.151 0.000 0.828 106 K CB 3.003 35.416 32.500 -0.144 0.000 1.226 106 K HN 0.046 nan 8.250 nan 0.000 0.437 107 P HA 0.165 nan 4.420 nan 0.000 0.277 107 P C -0.995 176.225 177.300 -0.133 0.000 1.240 107 P CA -0.331 62.647 63.100 -0.203 0.000 0.798 107 P CB 0.182 31.628 31.700 -0.422 0.000 0.979 108 Y N -0.119 120.106 120.300 -0.126 0.000 2.480 108 Y HA 0.140 4.691 4.550 0.000 0.000 0.338 108 Y C 1.248 177.167 175.900 0.031 0.000 1.220 108 Y CA 1.144 59.209 58.100 -0.058 0.000 1.430 108 Y CB 0.337 38.768 38.460 -0.048 0.000 1.311 108 Y HN 0.199 nan 8.280 nan 0.000 0.575 109 T N 5.051 119.747 114.554 0.238 0.000 2.794 109 T HA 0.363 4.713 4.350 0.000 0.000 0.280 109 T C -0.861 173.906 174.700 0.112 0.000 0.987 109 T CA -0.703 61.505 62.100 0.180 0.000 0.993 109 T CB 0.551 69.468 68.868 0.082 0.000 0.939 109 T HN 0.443 nan 8.240 nan 0.000 0.449 110 L N 3.916 125.157 121.223 0.030 0.000 2.264 110 L HA 0.469 4.809 4.340 0.000 0.000 0.289 110 L C 0.009 176.789 176.870 -0.150 0.000 1.044 110 L CA -0.518 54.234 54.840 -0.146 0.000 0.807 110 L CB 1.002 42.976 42.059 -0.141 0.000 1.192 110 L HN 0.606 nan 8.230 nan 0.000 0.425 111 Q N 3.558 123.227 119.800 -0.218 0.000 2.307 111 Q HA 0.366 4.707 4.340 0.000 0.000 0.262 111 Q C -0.782 175.064 176.000 -0.257 0.000 0.961 111 Q CA -0.723 54.968 55.803 -0.187 0.000 0.882 111 Q CB 1.449 30.096 28.738 -0.152 0.000 1.264 111 Q HN 0.715 nan 8.270 nan 0.000 0.446 112 T N 1.392 115.753 114.554 -0.322 0.000 2.902 112 T HA 0.614 4.964 4.350 0.000 0.000 0.283 112 T C -0.349 174.125 174.700 -0.377 0.000 1.009 112 T CA -0.731 61.034 62.100 -0.558 0.000 1.051 112 T CB 1.425 69.564 68.868 -1.215 0.000 0.999 112 T HN 0.569 nan 8.240 nan 0.000 0.474 113 N N 0.479 118.999 118.700 -0.300 0.000 2.710 113 N HA 0.569 5.309 4.740 0.000 0.000 0.257 113 N C -2.049 173.306 175.510 -0.258 0.000 1.327 113 N CA -0.655 52.214 53.050 -0.303 0.000 0.861 113 N CB 2.388 40.711 38.487 -0.274 0.000 1.532 113 N HN 0.616 nan 8.380 nan 0.000 0.499 114 V N 1.972 121.564 119.914 -0.536 0.000 2.686 114 V HA 0.603 4.723 4.120 0.000 0.000 0.306 114 V C -1.156 174.476 176.094 -0.771 0.000 1.065 114 V CA -0.611 61.362 62.300 -0.545 0.000 0.894 114 V CB 1.352 32.708 31.823 -0.778 0.000 1.004 114 V HN 0.516 nan 8.190 nan 0.000 0.424 115 F N 4.439 124.234 119.950 -0.259 0.000 2.532 115 F HA 0.798 5.325 4.527 0.000 0.000 0.321 115 F C -0.339 175.309 175.800 -0.252 0.000 1.089 115 F CA -0.742 57.107 58.000 -0.252 0.000 0.926 115 F CB 2.104 40.918 39.000 -0.310 0.000 1.168 115 F HN 0.248 nan 8.300 nan 0.000 0.459 116 I N 1.607 122.178 120.570 0.001 0.000 2.468 116 I HA 0.260 4.430 4.170 0.000 0.000 0.285 116 I C -0.538 175.562 176.117 -0.028 0.000 1.039 116 I CA -0.854 60.428 61.300 -0.030 0.000 1.074 116 I CB 1.709 39.715 38.000 0.010 0.000 1.228 116 I HN 0.649 nan 8.210 nan 0.000 0.436 117 E N 3.778 123.937 120.200 -0.068 0.000 2.297 117 E HA -0.103 4.247 4.350 0.000 0.000 0.228 117 E C 0.344 176.910 176.600 -0.057 0.000 1.213 117 E CA 0.731 57.093 56.400 -0.063 0.000 0.712 117 E CB -1.210 28.468 29.700 -0.037 0.000 1.202 117 E HN 1.239 nan 8.360 nan 0.000 0.376 118 G N -0.514 108.196 108.800 -0.151 0.000 3.069 118 G HA2 -0.041 3.920 3.960 0.000 0.000 0.686 118 G HA3 -0.041 3.920 3.960 0.000 0.000 0.686 118 G C 0.072 174.934 174.900 -0.064 0.000 1.161 118 G CA -0.450 44.575 45.100 -0.126 0.000 0.804 118 G HN 0.595 nan 8.290 nan 0.000 0.608 119 S N 0.578 116.188 115.700 -0.151 0.000 2.580 119 S HA 0.638 5.108 4.470 0.000 0.000 0.266 119 S C 1.245 175.864 174.600 0.033 0.000 1.354 119 S CA 0.113 58.303 58.200 -0.018 0.000 1.008 119 S CB 1.346 64.400 63.200 -0.244 0.000 0.898 119 S HN 2.038 nan 8.310 nan 0.000 0.555 120 G N -0.482 108.361 108.800 0.071 0.000 2.503 120 G HA2 0.363 4.323 3.960 0.000 0.000 0.257 120 G HA3 0.363 4.323 3.960 0.000 0.000 0.257 120 G C -0.214 174.679 174.900 -0.012 0.000 1.214 120 G CA -0.559 44.573 45.100 0.052 0.000 0.839 120 G HN 0.683 nan 8.290 nan 0.000 0.559 121 D N 0.062 120.442 120.400 -0.033 0.000 2.324 121 D HA 0.020 4.660 4.640 0.000 0.000 0.212 121 D C 1.223 177.301 176.300 -0.370 0.000 0.984 121 D CA 0.949 54.814 54.000 -0.225 0.000 0.885 121 D CB 0.318 40.930 40.800 -0.314 0.000 0.996 121 D HN 0.529 nan 8.370 nan 0.000 0.505 122 Y N -0.085 120.208 120.300 -0.013 0.000 2.442 122 Y HA 0.277 4.828 4.550 0.001 0.000 0.250 122 Y C 0.401 176.293 175.900 -0.014 0.000 1.113 122 Y CA -0.185 57.907 58.100 -0.015 0.000 1.273 122 Y CB 0.579 39.033 38.460 -0.010 0.000 1.138 122 Y HN -0.242 nan 8.280 nan 0.000 0.522 123 N N 0.222 118.995 118.700 0.122 0.000 2.235 123 N HA 0.315 5.055 4.740 0.000 0.000 0.293 123 N C -1.473 174.066 175.510 0.048 0.000 1.083 123 N CA -0.577 52.518 53.050 0.076 0.000 0.801 123 N CB 2.253 40.788 38.487 0.080 0.000 1.559 123 N HN -0.123 nan 8.380 nan 0.000 0.472 124 I N 1.891 122.480 120.570 0.031 0.000 2.421 124 I HA 0.187 4.357 4.170 0.000 0.000 0.291 124 I C 0.540 176.695 176.117 0.063 0.000 1.089 124 I CA 0.323 61.650 61.300 0.044 0.000 1.354 124 I CB -0.118 37.895 38.000 0.022 0.000 1.413 124 I HN 0.355 nan 8.210 nan 0.000 0.513 125 I N 6.777 127.406 120.570 0.098 0.000 2.523 125 I HA 0.365 4.535 4.170 0.000 0.000 0.281 125 I C 0.824 176.935 176.117 -0.010 0.000 1.126 125 I CA -0.216 61.121 61.300 0.062 0.000 1.187 125 I CB 0.190 38.236 38.000 0.078 0.000 1.478 125 I HN 0.678 nan 8.210 nan 0.000 0.522 126 G N 3.143 111.896 108.800 -0.078 0.000 2.434 126 G HA2 0.595 4.555 3.960 0.000 0.000 0.330 126 G HA3 0.595 4.555 3.960 0.000 0.000 0.330 126 G C 0.006 174.580 174.900 -0.542 0.000 1.155 126 G CA -0.629 44.294 45.100 -0.295 0.000 0.917 126 G HN 0.523 nan 8.290 nan 0.000 0.493 127 R N 0.837 120.836 120.500 -0.835 0.000 3.026 127 R HA 0.197 4.537 4.340 0.000 0.000 0.317 127 R C -0.765 175.053 176.300 -0.804 0.000 1.278 127 R CA -0.350 54.868 56.100 -1.470 0.000 1.407 127 R CB 0.865 30.522 30.300 -1.072 0.000 1.368 127 R HN 0.511 nan 8.270 nan 0.000 0.612 128 E N 1.376 121.374 120.200 -0.337 0.000 2.313 128 E HA 0.312 4.662 4.350 0.000 0.000 0.276 128 E C -0.847 175.880 176.600 0.212 0.000 1.031 128 E CA -0.250 56.151 56.400 0.001 0.000 0.857 128 E CB 1.598 31.389 29.700 0.151 0.000 1.040 128 E HN 0.163 nan 8.360 nan 0.000 0.408 129 L N 2.728 123.996 121.223 0.076 0.000 2.439 129 L HA 0.506 4.846 4.340 0.000 0.000 0.270 129 L C -1.225 175.653 176.870 0.013 0.000 0.972 129 L CA -0.522 54.365 54.840 0.078 0.000 0.836 129 L CB 1.075 43.163 42.059 0.047 0.000 1.255 129 L HN 0.457 nan 8.230 nan 0.000 0.404 130 R N 5.079 125.621 120.500 0.071 0.000 2.637 130 R HA 0.718 5.058 4.340 0.000 0.000 0.291 130 R C -0.954 175.347 176.300 0.002 0.000 0.963 130 R CA -0.603 55.508 56.100 0.019 0.000 0.901 130 R CB 2.206 32.531 30.300 0.041 0.000 1.160 130 R HN 0.652 nan 8.270 nan 0.000 0.457 131 I N -2.160 118.409 120.570 -0.001 0.000 2.785 131 I HA 0.496 4.666 4.170 0.000 0.000 0.302 131 I C -0.345 175.806 176.117 0.056 0.000 1.069 131 I CA -1.176 60.150 61.300 0.044 0.000 1.045 131 I CB 1.802 39.894 38.000 0.153 0.000 1.236 131 I HN 0.386 nan 8.210 nan 0.000 0.429 132 H N 3.924 123.087 119.070 0.155 0.000 2.603 132 H HA 0.556 5.112 4.556 0.001 0.000 0.370 132 H C -0.451 174.896 175.328 0.031 0.000 1.225 132 H CA -0.340 55.790 56.048 0.138 0.000 1.410 132 H CB 1.232 31.140 29.762 0.243 0.000 1.495 132 H HN 0.487 nan 8.280 nan 0.000 0.602 133 L N 0.850 122.005 121.223 -0.113 0.000 2.334 133 L HA 0.180 4.520 4.340 0.000 0.000 0.272 133 L C 0.484 176.935 176.870 -0.698 0.000 1.020 133 L CA -0.721 53.667 54.840 -0.753 0.000 0.812 133 L CB 1.212 42.483 42.059 -1.314 0.000 1.264 133 L HN 0.770 nan 8.230 nan 0.000 0.439 134 W N 1.145 122.022 121.300 -0.706 0.000 3.388 134 W HA 0.385 5.046 4.660 0.000 0.000 0.324 134 W C -0.345 176.177 176.519 0.004 0.000 1.250 134 W CA -0.913 56.243 57.345 -0.314 0.000 1.809 134 W CB -0.592 28.754 29.460 -0.190 0.000 1.083 134 W HN 0.192 nan 8.180 nan 0.000 0.685 135 F N -1.382 118.360 119.950 -0.347 0.000 2.685 135 F HA 0.478 5.005 4.527 0.000 0.000 0.315 135 F C -0.712 174.938 175.800 -0.250 0.000 1.126 135 F CA -2.183 55.670 58.000 -0.245 0.000 0.950 135 F CB 0.803 39.561 39.000 -0.404 0.000 1.360 135 F HN -0.304 nan 8.300 nan 0.000 0.469 136 D N 2.750 123.196 120.400 0.077 0.000 2.365 136 D HA 0.312 4.953 4.640 0.000 0.000 0.237 136 D C -1.710 174.639 176.300 0.081 0.000 1.190 136 D CA -2.531 51.481 54.000 0.021 0.000 0.867 136 D CB 1.429 42.262 40.800 0.054 0.000 1.050 136 D HN 0.327 nan 8.370 nan 0.000 0.491 137 P HA -0.060 nan 4.420 nan 0.000 0.237 137 P C 0.974 178.182 177.300 -0.154 0.000 1.178 137 P CA 0.657 63.727 63.100 -0.050 0.000 0.766 137 P CB 0.056 31.588 31.700 -0.279 0.000 0.876 138 T N -4.829 109.659 114.554 -0.111 0.000 3.065 138 T HA 0.067 4.417 4.350 0.000 0.000 0.252 138 T C 1.701 176.358 174.700 -0.072 0.000 1.099 138 T CA 0.355 62.390 62.100 -0.108 0.000 1.063 138 T CB -0.313 68.544 68.868 -0.019 0.000 0.948 138 T HN -0.078 nan 8.240 nan 0.000 0.506 139 Q N 0.588 120.383 119.800 -0.008 0.000 2.376 139 Q HA 0.323 4.663 4.340 0.000 0.000 0.206 139 Q C 0.076 176.070 176.000 -0.009 0.000 0.921 139 Q CA 0.649 56.456 55.803 0.007 0.000 0.911 139 Q CB 0.309 29.078 28.738 0.051 0.000 1.032 139 Q HN 0.579 nan 8.270 nan 0.000 0.510 140 D N -1.957 118.444 120.400 0.002 0.000 2.665 140 D HA 0.175 4.815 4.640 0.000 0.000 0.287 140 D C -1.384 174.848 176.300 -0.113 0.000 1.266 140 D CA -0.731 53.228 54.000 -0.068 0.000 0.830 140 D CB 0.658 41.412 40.800 -0.078 0.000 1.356 140 D HN -0.205 nan 8.370 nan 0.000 0.437 141 Y N 1.228 121.446 120.300 -0.137 0.000 2.442 141 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 141 Y C 0.754 176.433 175.900 -0.369 0.000 1.129 141 Y CA 0.613 58.616 58.100 -0.161 0.000 1.365 141 Y CB 0.532 38.889 38.460 -0.172 0.000 1.233 141 Y HN 0.104 nan 8.280 nan 0.000 0.529 142 H N 1.450 120.473 119.070 -0.080 0.000 2.821 142 H HA 0.214 4.770 4.556 0.000 0.000 0.373 142 H C -1.060 174.034 175.328 -0.390 0.000 1.165 142 H CA -1.163 54.672 56.048 -0.354 0.000 1.154 142 H CB 2.070 31.432 29.762 -0.667 0.000 1.765 142 H HN 0.542 nan 8.280 nan 0.000 0.549 143 N N 0.977 119.464 118.700 -0.355 0.000 2.455 143 N HA 0.174 4.915 4.740 0.000 0.000 0.280 143 N C -1.648 173.595 175.510 -0.444 0.000 1.055 143 N CA -0.082 52.819 53.050 -0.248 0.000 0.961 143 N CB 0.547 38.984 38.487 -0.084 0.000 1.121 143 N HN 0.287 nan 8.380 nan 0.000 0.476 144 Y N 1.228 121.617 120.300 0.147 0.000 2.406 144 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 144 Y C -0.145 175.877 175.900 0.204 0.000 0.975 144 Y CA -0.968 57.274 58.100 0.238 0.000 1.056 144 Y CB 1.972 40.596 38.460 0.274 0.000 1.210 144 Y HN 0.556 nan 8.280 nan 0.000 0.448 145 A N 3.282 126.376 122.820 0.458 0.000 2.539 145 A HA 0.882 5.203 4.320 0.000 0.000 0.296 145 A C -1.621 176.238 177.584 0.458 0.000 1.073 145 A CA -0.692 51.540 52.037 0.326 0.000 0.700 145 A CB 1.247 20.193 19.000 -0.091 0.000 1.296 145 A HN 0.695 nan 8.150 nan 0.000 0.405 146 I N 1.433 122.231 120.570 0.380 0.000 2.406 146 I HA 0.339 4.509 4.170 0.000 0.000 0.290 146 I C -1.288 175.060 176.117 0.386 0.000 0.999 146 I CA -0.532 60.949 61.300 0.301 0.000 1.124 146 I CB 1.764 39.908 38.000 0.241 0.000 1.289 146 I HN 0.714 nan 8.210 nan 0.000 0.441 147 Y N 6.888 127.352 120.300 0.274 0.000 2.335 147 Y HA 0.505 5.055 4.550 0.001 0.000 0.338 147 Y C -1.458 174.682 175.900 0.400 0.000 0.977 147 Y CA -0.948 57.381 58.100 0.382 0.000 1.114 147 Y CB 1.360 40.139 38.460 0.532 0.000 1.182 147 Y HN 0.605 nan 8.280 nan 0.000 0.463 148 W N 7.987 129.181 121.300 -0.177 0.000 2.830 148 W HA 0.598 5.259 4.660 0.000 0.000 0.335 148 W C -1.670 174.747 176.519 -0.170 0.000 1.043 148 W CA -0.626 56.660 57.345 -0.097 0.000 1.239 148 W CB 1.365 30.853 29.460 0.047 0.000 1.378 148 W HN 0.757 nan 8.180 nan 0.000 0.456 149 T N 2.380 116.720 114.554 -0.357 0.000 2.838 149 T HA 0.554 4.905 4.350 0.000 0.000 0.292 149 T C -2.467 172.144 174.700 -0.148 0.000 1.113 149 T CA -1.906 59.954 62.100 -0.401 0.000 1.008 149 T CB 2.233 70.950 68.868 -0.251 0.000 1.259 149 T HN 0.151 nan 8.240 nan 0.000 0.520 150 P HA 0.056 nan 4.420 nan 0.000 0.234 150 P C 1.145 178.357 177.300 -0.146 0.000 1.167 150 P CA 0.638 63.742 63.100 0.007 0.000 0.763 150 P CB -0.048 31.627 31.700 -0.043 0.000 0.835 151 S N -2.069 113.544 115.700 -0.144 0.000 2.505 151 S HA 0.132 4.603 4.470 0.000 0.000 0.216 151 S C 0.500 174.956 174.600 -0.241 0.000 1.018 151 S CA -0.334 57.719 58.200 -0.245 0.000 0.911 151 S CB -0.238 62.905 63.200 -0.095 0.000 0.818 151 S HN 0.293 nan 8.310 nan 0.000 0.497 152 E N -0.059 120.194 120.200 0.089 0.000 2.396 152 E HA 0.538 4.888 4.350 0.000 0.000 0.280 152 E C -1.883 175.070 176.600 0.588 0.000 1.065 152 E CA -1.026 55.584 56.400 0.350 0.000 0.831 152 E CB 0.644 30.497 29.700 0.256 0.000 1.272 152 E HN 0.208 nan 8.360 nan 0.000 0.443 153 I N 2.054 122.982 120.570 0.598 0.000 2.433 153 I HA 0.461 4.632 4.170 0.000 0.000 0.292 153 I C -0.578 175.701 176.117 0.269 0.000 1.001 153 I CA -0.844 60.676 61.300 0.367 0.000 1.119 153 I CB 1.503 39.624 38.000 0.202 0.000 1.289 153 I HN 0.422 nan 8.210 nan 0.000 0.438 154 I N 5.651 126.353 120.570 0.220 0.000 2.465 154 I HA 0.408 4.578 4.170 0.000 0.000 0.291 154 I C -1.046 175.023 176.117 -0.079 0.000 1.014 154 I CA -0.496 60.861 61.300 0.095 0.000 1.093 154 I CB 1.692 39.729 38.000 0.062 0.000 1.267 154 I HN 0.282 nan 8.210 nan 0.000 0.431 155 F N 5.288 125.251 119.950 0.023 0.000 2.436 155 F HA 0.560 5.087 4.527 0.000 0.000 0.340 155 F C -0.420 175.357 175.800 -0.038 0.000 1.113 155 F CA -0.478 57.595 58.000 0.121 0.000 1.022 155 F CB 1.026 40.120 39.000 0.158 0.000 1.128 155 F HN 0.139 nan 8.300 nan 0.000 0.466 156 F N 1.958 122.175 119.950 0.444 0.000 2.520 156 F HA 0.685 5.212 4.527 0.000 0.000 0.322 156 F C -0.610 175.408 175.800 0.363 0.000 1.103 156 F CA -1.186 57.032 58.000 0.363 0.000 0.926 156 F CB 1.955 41.138 39.000 0.305 0.000 1.154 156 F HN 0.001 nan 8.300 nan 0.000 0.453 157 V N 2.475 122.710 119.914 0.535 0.000 2.407 157 V HA 0.274 4.394 4.120 0.000 0.000 0.291 157 V C -0.706 175.601 176.094 0.356 0.000 1.018 157 V CA -1.087 61.436 62.300 0.372 0.000 0.842 157 V CB 1.294 33.378 31.823 0.434 0.000 0.996 157 V HN 0.812 nan 8.190 nan 0.000 0.426 158 D N 3.609 124.081 120.400 0.120 0.000 2.708 158 D HA -0.194 4.446 4.640 0.000 0.000 0.236 158 D C 0.679 177.130 176.300 0.250 0.000 1.146 158 D CA 1.444 55.527 54.000 0.138 0.000 0.662 158 D CB -0.650 40.244 40.800 0.156 0.000 1.059 158 D HN 0.937 nan 8.370 nan 0.000 0.428 159 D N -2.950 117.609 120.400 0.265 0.000 2.946 159 D HA -0.190 4.450 4.640 0.000 0.000 0.202 159 D C 0.032 176.533 176.300 0.335 0.000 1.068 159 D CA 1.005 55.138 54.000 0.221 0.000 1.011 159 D CB -0.967 39.900 40.800 0.111 0.000 1.105 159 D HN 0.348 nan 8.370 nan 0.000 0.425 160 V N 2.197 122.348 119.914 0.395 0.000 2.432 160 V HA 0.285 4.405 4.120 0.000 0.000 0.271 160 V C -1.828 174.499 176.094 0.390 0.000 1.046 160 V CA -1.092 61.410 62.300 0.338 0.000 0.945 160 V CB 1.281 33.262 31.823 0.263 0.000 0.992 160 V HN -0.089 nan 8.190 nan 0.000 0.471 161 P HA 0.206 nan 4.420 nan 0.000 0.271 161 P C 0.503 177.856 177.300 0.089 0.000 1.216 161 P CA 0.074 63.101 63.100 -0.121 0.000 0.771 161 P CB 0.783 32.341 31.700 -0.237 0.000 0.864 162 I N 0.171 120.823 120.570 0.136 0.000 4.288 162 I HA 0.446 4.616 4.170 0.000 0.000 0.331 162 I C 0.527 176.745 176.117 0.169 0.000 1.322 162 I CA 0.005 61.431 61.300 0.211 0.000 1.149 162 I CB 0.529 38.706 38.000 0.295 0.000 1.112 162 I HN 0.174 nan 8.210 nan 0.000 0.403 163 R N 1.585 122.199 120.500 0.189 0.000 2.644 163 R HA 0.458 4.798 4.340 0.000 0.000 0.257 163 R C -1.657 174.829 176.300 0.311 0.000 1.082 163 R CA -0.637 55.609 56.100 0.243 0.000 0.927 163 R CB 1.783 32.223 30.300 0.233 0.000 1.258 163 R HN 0.258 nan 8.270 nan 0.000 0.459 164 R N 3.525 124.188 120.500 0.272 0.000 2.439 164 R HA 0.262 4.603 4.340 0.000 0.000 0.310 164 R C -1.911 174.607 176.300 0.363 0.000 0.955 164 R CA -0.547 55.722 56.100 0.282 0.000 0.853 164 R CB 1.239 31.642 30.300 0.172 0.000 1.171 164 R HN 0.658 nan 8.270 nan 0.000 0.449 165 Y N 7.472 127.958 120.300 0.310 0.000 2.478 165 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 165 Y C -2.312 173.796 175.900 0.347 0.000 0.967 165 Y CA -2.339 55.957 58.100 0.326 0.000 1.255 165 Y CB 1.175 39.859 38.460 0.373 0.000 1.103 165 Y HN 0.523 nan 8.280 nan 0.000 0.497 166 P HA 0.190 nan 4.420 nan 0.000 0.278 166 P C -1.048 176.144 177.300 -0.180 0.000 1.258 166 P CA -0.623 62.460 63.100 -0.028 0.000 0.811 166 P CB 1.152 32.817 31.700 -0.058 0.000 1.063 167 R N 1.900 122.170 120.500 -0.385 0.000 2.242 167 R HA 0.138 4.478 4.340 0.000 0.000 0.334 167 R C 0.730 176.891 176.300 -0.232 0.000 1.071 167 R CA 0.022 55.810 56.100 -0.520 0.000 0.922 167 R CB 0.098 29.774 30.300 -1.039 0.000 1.023 167 R HN 0.382 nan 8.270 nan 0.000 0.458 168 K N 1.439 121.770 120.400 -0.114 0.000 2.399 168 K HA 0.107 4.427 4.320 0.000 0.000 0.196 168 K C -0.248 176.348 176.600 -0.006 0.000 1.103 168 K CA 0.304 56.555 56.287 -0.060 0.000 0.986 168 K CB 0.926 33.394 32.500 -0.054 0.000 0.952 168 K HN 0.700 nan 8.250 nan 0.000 0.541 169 S N -0.480 115.248 115.700 0.046 0.000 2.567 169 S HA 0.202 4.673 4.470 0.000 0.000 0.270 169 S C -0.529 174.149 174.600 0.130 0.000 1.152 169 S CA -0.807 57.435 58.200 0.070 0.000 0.835 169 S CB 1.438 64.681 63.200 0.072 0.000 1.115 169 S HN -0.135 nan 8.310 nan 0.000 0.459 170 D N 1.614 122.081 120.400 0.112 0.000 2.178 170 D HA 0.057 4.697 4.640 0.000 0.000 0.201 170 D C 2.079 178.476 176.300 0.161 0.000 0.980 170 D CA 1.836 55.925 54.000 0.149 0.000 0.842 170 D CB -0.559 40.304 40.800 0.104 0.000 0.948 170 D HN 0.759 nan 8.370 nan 0.000 0.472 171 A N 0.132 123.027 122.820 0.126 0.000 2.121 171 A HA -0.067 4.253 4.320 0.000 0.000 0.218 171 A C 1.893 179.566 177.584 0.147 0.000 1.154 171 A CA 1.847 53.952 52.037 0.114 0.000 0.679 171 A CB -0.433 18.619 19.000 0.088 0.000 0.795 171 A HN 0.338 nan 8.150 nan 0.000 0.458 172 T N -5.323 109.357 114.554 0.210 0.000 3.145 172 T HA 0.511 4.861 4.350 0.000 0.000 0.281 172 T C -0.327 174.638 174.700 0.443 0.000 1.003 172 T CA -0.401 61.865 62.100 0.277 0.000 0.901 172 T CB -0.366 68.659 68.868 0.261 0.000 1.112 172 T HN 0.133 nan 8.240 nan 0.000 0.535 173 F N 2.363 122.445 119.950 0.221 0.000 2.569 173 F HA 0.578 5.105 4.527 0.000 0.000 0.312 173 F C -2.918 173.012 175.800 0.217 0.000 1.109 173 F CA -2.544 55.624 58.000 0.279 0.000 0.919 173 F CB 2.204 41.353 39.000 0.248 0.000 1.211 173 F HN -0.191 nan 8.300 nan 0.000 0.446 174 P HA 0.234 nan 4.420 nan 0.000 0.269 174 P C -0.090 177.375 177.300 0.275 0.000 1.252 174 P CA 0.452 63.478 63.100 -0.123 0.000 0.780 174 P CB 0.515 31.986 31.700 -0.382 0.000 0.829 175 L N 2.585 123.992 121.223 0.306 0.000 3.184 175 L HA 0.297 4.637 4.340 0.000 0.000 0.283 175 L C 0.959 178.004 176.870 0.292 0.000 1.218 175 L CA 0.060 55.112 54.840 0.354 0.000 1.028 175 L CB 0.305 42.530 42.059 0.277 0.000 1.400 175 L HN 0.234 nan 8.230 nan 0.000 0.591 176 R N 0.162 120.847 120.500 0.309 0.000 2.832 176 R HA 0.513 4.853 4.340 0.000 0.000 0.271 176 R C -2.520 174.008 176.300 0.380 0.000 0.996 176 R CA -1.806 54.451 56.100 0.262 0.000 0.977 176 R CB 1.327 31.726 30.300 0.164 0.000 1.168 176 R HN -0.251 nan 8.270 nan 0.000 0.482 177 P HA 0.079 nan 4.420 nan 0.000 0.269 177 P C -0.879 176.548 177.300 0.212 0.000 1.215 177 P CA 0.247 63.532 63.100 0.308 0.000 0.780 177 P CB 0.608 32.366 31.700 0.096 0.000 0.898 178 M N 0.640 120.334 119.600 0.157 0.000 2.531 178 M HA 0.440 4.920 4.480 0.000 0.000 0.286 178 M C -1.229 175.053 176.300 -0.031 0.000 1.232 178 M CA -0.387 54.929 55.300 0.027 0.000 0.877 178 M CB 1.906 34.374 32.600 -0.221 0.000 1.726 178 M HN 0.271 nan 8.290 nan 0.000 0.463 179 W N 0.630 121.939 121.300 0.015 0.000 2.415 179 W HA 0.690 5.350 4.660 0.000 0.000 0.355 179 W C -0.736 175.608 176.519 -0.292 0.000 1.161 179 W CA -0.673 56.598 57.345 -0.124 0.000 1.315 179 W CB 0.348 29.626 29.460 -0.303 0.000 1.261 179 W HN 0.200 nan 8.180 nan 0.000 0.636 180 V N 1.756 121.580 119.914 -0.151 0.000 2.539 180 V HA 0.442 4.562 4.120 0.000 0.000 0.292 180 V C -0.916 174.838 176.094 -0.566 0.000 1.045 180 V CA -1.026 61.073 62.300 -0.336 0.000 0.945 180 V CB 0.294 32.040 31.823 -0.130 0.000 0.993 180 V HN 0.429 nan 8.190 nan 0.000 0.464 181 Y N 1.094 120.980 120.300 -0.690 0.000 2.609 181 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 181 Y C 0.494 175.714 175.900 -1.134 0.000 1.058 181 Y CA -0.673 56.853 58.100 -0.958 0.000 1.055 181 Y CB 2.653 40.348 38.460 -1.274 0.000 1.292 181 Y HN 0.824 nan 8.280 nan 0.000 0.476 182 G N 0.158 108.183 108.800 -1.291 0.000 2.696 182 G HA2 0.645 4.606 3.960 0.000 0.000 0.295 182 G HA3 0.645 4.606 3.960 0.000 0.000 0.295 182 G C -1.505 173.113 174.900 -0.469 0.000 1.398 182 G CA -0.746 43.882 45.100 -0.787 0.000 0.920 182 G HN 0.915 nan 8.290 nan 0.000 0.492 183 S N -1.489 114.326 115.700 0.192 0.000 2.595 183 S HA 0.720 5.190 4.470 0.000 0.000 0.270 183 S C -1.602 173.313 174.600 0.525 0.000 1.145 183 S CA -0.760 57.620 58.200 0.300 0.000 0.825 183 S CB 1.740 65.233 63.200 0.487 0.000 1.107 183 S HN 1.163 nan 8.310 nan 0.000 0.461 184 V N 2.936 123.143 119.914 0.488 0.000 2.531 184 V HA 0.862 4.983 4.120 0.000 0.000 0.301 184 V C -0.644 175.767 176.094 0.529 0.000 1.034 184 V CA -0.288 62.273 62.300 0.436 0.000 0.865 184 V CB 1.177 33.224 31.823 0.373 0.000 0.995 184 V HN 1.011 nan 8.190 nan 0.000 0.424 185 W N 2.189 123.615 121.300 0.209 0.000 2.988 185 W HA 0.560 5.220 4.660 0.001 0.000 0.355 185 W C -1.778 174.798 176.519 0.096 0.000 1.233 185 W CA -0.934 56.524 57.345 0.189 0.000 1.176 185 W CB 1.563 31.133 29.460 0.184 0.000 1.477 185 W HN 0.514 nan 8.180 nan 0.000 0.582 186 D N 1.289 121.894 120.400 0.341 0.000 2.359 186 D HA 0.458 5.098 4.640 0.000 0.000 0.230 186 D C 0.023 176.429 176.300 0.176 0.000 1.118 186 D CA -0.168 53.928 54.000 0.160 0.000 0.844 186 D CB 1.312 42.315 40.800 0.339 0.000 1.059 186 D HN 0.494 nan 8.370 nan 0.000 0.493 187 A N 3.150 125.846 122.820 -0.207 0.000 2.842 187 A HA 0.198 4.518 4.320 0.000 0.000 0.298 187 A C 1.602 179.341 177.584 0.259 0.000 1.293 187 A CA -0.363 51.625 52.037 -0.081 0.000 0.959 187 A CB -0.001 18.476 19.000 -0.872 0.000 1.119 187 A HN 0.446 nan 8.150 nan 0.000 0.564 188 S N -0.389 115.452 115.700 0.236 0.000 2.442 188 S HA -0.116 4.355 4.470 0.000 0.000 0.236 188 S C 2.151 176.885 174.600 0.224 0.000 1.007 188 S CA 1.525 59.837 58.200 0.187 0.000 0.965 188 S CB -0.034 63.259 63.200 0.156 0.000 0.773 188 S HN 0.662 nan 8.310 nan 0.000 0.504 189 S N 0.254 116.128 115.700 0.290 0.000 2.400 189 S HA -0.070 4.401 4.470 0.000 0.000 0.232 189 S C 1.364 175.938 174.600 -0.044 0.000 1.025 189 S CA 0.848 59.073 58.200 0.042 0.000 0.993 189 S CB -0.219 62.858 63.200 -0.206 0.000 0.808 189 S HN 0.680 nan 8.310 nan 0.000 0.478 190 W N 0.806 122.109 121.300 0.006 0.000 2.481 190 W HA 0.292 4.953 4.660 0.000 0.000 0.293 190 W C 1.566 178.053 176.519 -0.053 0.000 1.201 190 W CA 0.067 57.397 57.345 -0.026 0.000 1.328 190 W CB -0.505 28.934 29.460 -0.035 0.000 1.112 190 W HN 0.159 nan 8.180 nan 0.000 0.546 191 A N 2.401 125.341 122.820 0.201 0.000 3.196 191 A HA 0.128 4.448 4.320 0.000 0.000 0.275 191 A C 0.834 178.451 177.584 0.056 0.000 2.036 191 A CA 0.971 53.054 52.037 0.076 0.000 1.503 191 A CB -1.429 17.609 19.000 0.062 0.000 0.918 191 A HN 0.182 nan 8.150 nan 0.000 0.599 197 Y N 1.037 121.274 120.300 -0.105 0.000 3.069 197 Y HA 0.091 4.642 4.550 0.000 0.000 0.420 197 Y C -1.636 174.238 175.900 -0.044 0.000 1.292 197 Y CA -1.190 56.884 58.100 -0.043 0.000 1.118 197 Y CB 0.604 39.075 38.460 0.018 0.000 2.814 197 Y HN 0.302 nan 8.280 nan 0.000 0.366 198 K N 1.336 121.913 120.400 0.294 0.000 2.132 198 K HA 0.857 5.177 4.320 0.000 0.000 0.241 198 K C -0.606 176.054 176.600 0.100 0.000 1.000 198 K CA -0.517 55.854 56.287 0.141 0.000 0.911 198 K CB 1.235 33.822 32.500 0.146 0.000 1.093 198 K HN 0.624 nan 8.250 nan 0.000 0.460 199 A N 1.544 124.359 122.820 -0.009 0.000 2.561 199 A HA -0.031 4.289 4.320 0.000 0.000 0.251 199 A C -0.467 177.082 177.584 -0.058 0.000 1.062 199 A CA 0.211 52.142 52.037 -0.175 0.000 0.761 199 A CB -0.330 18.446 19.000 -0.372 0.000 0.986 199 A HN 0.691 nan 8.150 nan 0.000 0.510 200 D N 2.507 122.921 120.400 0.023 0.000 2.460 200 D HA 0.312 4.953 4.640 0.000 0.000 0.232 200 D C -0.110 176.317 176.300 0.212 0.000 1.079 200 D CA -0.256 53.801 54.000 0.095 0.000 0.864 200 D CB 0.325 41.089 40.800 -0.060 0.000 1.048 200 D HN 0.508 nan 8.370 nan 0.000 0.523 201 Y N 2.051 122.517 120.300 0.277 0.000 2.578 201 Y HA 0.054 4.604 4.550 0.000 0.000 0.297 201 Y C 2.139 178.096 175.900 0.095 0.000 1.176 201 Y CA 0.281 58.559 58.100 0.296 0.000 1.315 201 Y CB 0.192 38.789 38.460 0.229 0.000 1.031 201 Y HN 0.255 nan 8.280 nan 0.000 0.524 202 R N -0.960 119.586 120.500 0.078 0.000 2.293 202 R HA -0.143 4.197 4.340 0.000 0.000 0.219 202 R C 0.239 176.277 176.300 -0.436 0.000 1.091 202 R CA 1.057 57.032 56.100 -0.207 0.000 1.004 202 R CB -0.325 29.754 30.300 -0.369 0.000 0.865 202 R HN 0.444 nan 8.270 nan 0.000 0.469 203 Y N 0.489 120.753 120.300 -0.061 0.000 2.571 203 Y HA 0.089 4.639 4.550 0.000 0.000 0.275 203 Y C 1.874 177.412 175.900 -0.603 0.000 1.179 203 Y CA -0.491 57.510 58.100 -0.165 0.000 1.242 203 Y CB 0.023 38.527 38.460 0.074 0.000 1.126 203 Y HN 0.042 nan 8.280 nan 0.000 0.524 204 Q N 1.767 121.313 119.800 -0.424 0.000 1.759 204 Q HA -0.210 4.130 4.340 0.000 0.000 0.363 204 Q C -1.538 174.064 176.000 -0.663 0.000 1.050 204 Q CA 1.563 57.071 55.803 -0.491 0.000 0.878 204 Q CB -1.179 27.526 28.738 -0.056 0.000 0.983 204 Q HN 0.137 nan 8.270 nan 0.000 0.411 205 P HA -0.049 nan 4.420 nan 0.000 0.268 205 P C -1.200 175.890 177.300 -0.350 0.000 1.204 205 P CA 0.945 63.935 63.100 -0.184 0.000 0.768 205 P CB 0.104 31.668 31.700 -0.227 0.000 0.842 206 F N 2.176 122.259 119.950 0.221 0.000 2.361 206 F HA 0.289 4.816 4.527 0.001 0.000 0.364 206 F C 0.514 176.455 175.800 0.236 0.000 1.120 206 F CA -0.812 57.296 58.000 0.180 0.000 1.102 206 F CB 1.048 40.138 39.000 0.150 0.000 1.183 206 F HN -0.008 nan 8.300 nan 0.000 0.476 207 V N 2.553 122.639 119.914 0.286 0.000 2.483 207 V HA 0.795 4.915 4.120 0.000 0.000 0.295 207 V C 0.347 176.570 176.094 0.215 0.000 1.035 207 V CA -0.777 61.687 62.300 0.272 0.000 0.896 207 V CB 1.639 33.527 31.823 0.110 0.000 0.986 207 V HN 0.874 nan 8.190 nan 0.000 0.447 208 G N 3.216 112.181 108.800 0.276 0.000 2.461 208 G HA2 0.680 4.640 3.960 0.000 0.000 0.323 208 G HA3 0.680 4.640 3.960 0.000 0.000 0.323 208 G C -0.982 174.069 174.900 0.252 0.000 1.229 208 G CA -0.664 44.562 45.100 0.210 0.000 0.941 208 G HN 0.614 nan 8.290 nan 0.000 0.477 209 K N 1.161 121.578 120.400 0.028 0.000 2.376 209 K HA 0.476 4.796 4.320 0.000 0.000 0.257 209 K C -1.672 174.991 176.600 0.105 0.000 0.939 209 K CA -0.608 55.763 56.287 0.139 0.000 0.809 209 K CB 2.216 34.733 32.500 0.028 0.000 1.121 209 K HN 0.510 nan 8.250 nan 0.000 0.425 210 Y N 0.734 121.112 120.300 0.130 0.000 2.442 210 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 210 Y C -0.110 175.653 175.900 -0.228 0.000 0.976 210 Y CA -0.885 57.195 58.100 -0.034 0.000 1.040 210 Y CB 2.355 40.815 38.460 -0.000 0.000 1.228 210 Y HN 0.607 nan 8.280 nan 0.000 0.451 211 E N 0.494 120.465 120.200 -0.382 0.000 2.437 211 E HA 0.323 4.673 4.350 0.000 0.000 0.280 211 E C -1.656 174.628 176.600 -0.527 0.000 1.044 211 E CA -0.688 55.462 56.400 -0.416 0.000 0.826 211 E CB 1.297 30.704 29.700 -0.489 0.000 1.358 211 E HN 0.618 nan 8.360 nan 0.000 0.459 212 D N 1.294 121.532 120.400 -0.270 0.000 2.735 212 D HA -0.207 4.433 4.640 0.000 0.000 0.235 212 D C -0.834 175.418 176.300 -0.080 0.000 1.175 212 D CA 1.036 54.962 54.000 -0.123 0.000 0.683 212 D CB -1.371 39.344 40.800 -0.142 0.000 1.008 212 D HN 0.243 nan 8.370 nan 0.000 0.416 213 F N 0.550 120.581 119.950 0.135 0.000 2.518 213 F HA 0.165 4.692 4.527 0.000 0.000 0.359 213 F C 1.607 177.539 175.800 0.220 0.000 1.118 213 F CA 0.365 58.497 58.000 0.221 0.000 1.287 213 F CB 0.656 39.864 39.000 0.345 0.000 1.132 213 F HN -0.252 nan 8.300 nan 0.000 0.587 214 K N 3.717 124.376 120.400 0.432 0.000 2.426 214 K HA 0.616 4.936 4.320 0.000 0.000 0.254 214 K C -1.443 175.384 176.600 0.379 0.000 0.936 214 K CA -0.541 55.960 56.287 0.356 0.000 0.801 214 K CB 1.731 34.442 32.500 0.352 0.000 1.139 214 K HN 0.487 nan 8.250 nan 0.000 0.424 215 L N 1.807 123.187 121.223 0.261 0.000 2.372 215 L HA 0.513 4.853 4.340 0.000 0.000 0.274 215 L C 0.168 177.081 176.870 0.073 0.000 0.988 215 L CA -0.734 54.187 54.840 0.135 0.000 0.833 215 L CB 2.107 44.242 42.059 0.126 0.000 1.236 215 L HN 0.816 nan 8.230 nan 0.000 0.410 216 G N 1.512 110.323 108.800 0.018 0.000 4.519 216 G HA2 0.585 4.545 3.960 0.000 0.000 0.336 216 G HA3 0.585 4.545 3.960 0.000 0.000 0.336 216 G C -0.541 174.319 174.900 -0.065 0.000 1.491 216 G CA -0.072 45.023 45.100 -0.007 0.000 1.008 216 G HN 0.507 nan 8.290 nan 0.000 0.515 217 S N -0.872 114.787 115.700 -0.068 0.000 2.720 217 S HA 0.655 5.125 4.470 0.000 0.000 0.287 217 S C -0.963 173.717 174.600 0.133 0.000 1.168 217 S CA -0.606 57.550 58.200 -0.072 0.000 0.832 217 S CB 1.916 64.878 63.200 -0.397 0.000 1.166 217 S HN 0.439 nan 8.310 nan 0.000 0.493 218 C N 2.701 122.145 119.300 0.239 0.000 2.356 218 C HA 0.618 5.078 4.460 0.000 0.000 0.324 218 C C 0.896 176.032 174.990 0.243 0.000 1.167 218 C CA -1.060 58.067 59.018 0.182 0.000 1.420 218 C CB -0.183 27.598 27.740 0.067 0.000 2.036 218 C HN 1.008 nan 8.230 nan 0.000 0.435 219 T N -0.069 114.534 114.554 0.081 0.000 2.855 219 T HA 0.161 4.511 4.350 0.000 0.000 0.322 219 T C 1.391 176.025 174.700 -0.111 0.000 1.088 219 T CA -0.134 61.849 62.100 -0.195 0.000 1.104 219 T CB 0.594 69.296 68.868 -0.277 0.000 0.996 219 T HN 0.401 nan 8.240 nan 0.000 0.549 220 V N 1.683 121.493 119.914 -0.174 0.000 2.278 220 V HA -0.140 3.980 4.120 0.000 0.000 0.251 220 V C 2.637 178.684 176.094 -0.078 0.000 1.062 220 V CA 2.122 64.357 62.300 -0.108 0.000 1.038 220 V CB -0.728 31.011 31.823 -0.139 0.000 0.646 220 V HN 0.891 nan 8.190 nan 0.000 0.447 221 E N -0.162 119.980 120.200 -0.097 0.000 2.489 221 E HA 0.247 4.597 4.350 0.000 0.000 0.193 221 E C 0.915 177.486 176.600 -0.049 0.000 1.057 221 E CA 0.420 56.780 56.400 -0.066 0.000 0.866 221 E CB -0.159 29.499 29.700 -0.071 0.000 0.916 221 E HN 0.590 nan 8.360 nan 0.000 0.500 222 A N 1.612 124.404 122.820 -0.046 0.000 2.561 222 A HA 0.264 4.585 4.320 0.000 0.000 0.234 222 A C 0.689 178.263 177.584 -0.017 0.000 1.055 222 A CA 0.405 52.427 52.037 -0.025 0.000 0.756 222 A CB 0.099 19.094 19.000 -0.007 0.000 0.986 222 A HN 0.216 nan 8.150 nan 0.000 0.505 223 A N 2.109 124.922 122.820 -0.012 0.000 2.632 223 A HA 0.229 4.549 4.320 0.000 0.000 0.231 223 A C 1.650 179.230 177.584 -0.007 0.000 1.027 223 A CA 0.772 52.804 52.037 -0.008 0.000 0.759 223 A CB -0.268 18.730 19.000 -0.005 0.000 0.939 223 A HN 2.168 nan 8.150 nan 0.000 0.505 224 S N 1.280 116.976 115.700 -0.006 0.000 2.481 224 S HA -0.133 4.337 4.470 0.000 0.000 0.231 224 S C 1.783 176.380 174.600 -0.005 0.000 0.996 224 S CA 1.270 59.466 58.200 -0.007 0.000 0.942 224 S CB -0.667 62.529 63.200 -0.006 0.000 0.768 224 S HN 1.784 nan 8.310 nan 0.000 0.520 225 S N 0.114 115.812 115.700 -0.002 0.000 2.507 225 S HA -0.003 4.467 4.470 0.000 0.000 0.235 225 S C 0.986 175.587 174.600 0.002 0.000 0.988 225 S CA 0.310 58.510 58.200 0.000 0.000 0.944 225 S CB -1.521 61.680 63.200 0.001 0.000 0.762 225 S HN 0.669 nan 8.310 nan 0.000 0.526 226 C N 3.453 122.754 119.300 0.002 0.000 2.648 226 C HA 0.474 4.934 4.460 0.000 0.000 0.419 226 C C -0.069 174.923 174.990 0.003 0.000 1.352 226 C CA -0.654 58.368 59.018 0.006 0.000 1.816 226 C CB -1.243 26.503 27.740 0.011 0.000 2.598 226 C HN 0.583 nan 8.230 nan 0.000 0.598 227 N N 5.178 123.882 118.700 0.008 0.000 2.265 227 N HA 0.571 5.311 4.740 0.000 0.000 0.300 227 N C -2.798 172.723 175.510 0.019 0.000 1.148 227 N CA -1.010 52.044 53.050 0.006 0.000 0.772 227 N CB 1.498 39.995 38.487 0.016 0.000 1.434 227 N HN 0.448 nan 8.380 nan 0.000 0.481 228 P HA 0.129 nan 4.420 nan 0.000 0.270 228 P C -0.476 176.891 177.300 0.112 0.000 1.223 228 P CA -0.246 62.888 63.100 0.057 0.000 0.785 228 P CB 0.308 32.035 31.700 0.044 0.000 0.923 229 A N 1.866 124.748 122.820 0.103 0.000 2.492 229 A HA 0.177 4.498 4.320 0.000 0.000 0.236 229 A C 0.759 178.384 177.584 0.069 0.000 1.078 229 A CA 0.189 52.248 52.037 0.038 0.000 0.773 229 A CB -0.442 18.512 19.000 -0.077 0.000 1.023 229 A HN 0.484 nan 8.150 nan 0.000 0.504 230 S N -0.492 115.201 115.700 -0.011 0.000 2.549 230 S HA 0.301 4.772 4.470 0.000 0.000 0.279 230 S C 0.454 175.002 174.600 -0.087 0.000 1.321 230 S CA -0.145 58.038 58.200 -0.028 0.000 1.054 230 S CB 0.567 63.772 63.200 0.008 0.000 0.899 230 S HN 0.883 nan 8.310 nan 0.000 0.497 231 V N 3.692 123.506 119.914 -0.166 0.000 3.337 231 V HA 0.307 4.427 4.120 0.000 0.000 0.307 231 V C -0.363 175.631 176.094 -0.166 0.000 1.505 231 V CA 0.565 62.737 62.300 -0.212 0.000 1.072 231 V CB 0.201 31.665 31.823 -0.599 0.000 0.929 231 V HN 0.934 nan 8.190 nan 0.000 0.455 232 S N -0.233 115.171 115.700 -0.494 0.000 2.587 232 S HA 0.637 5.108 4.470 0.000 0.000 0.269 232 S C -3.418 170.454 174.600 -1.213 0.000 1.154 232 S CA -1.299 56.395 58.200 -0.845 0.000 0.824 232 S CB 2.075 65.088 63.200 -0.311 0.000 1.118 232 S HN -0.038 nan 8.310 nan 0.000 0.462 233 P HA 0.302 nan 4.420 nan 0.000 0.276 233 P C -0.579 176.465 177.300 -0.426 0.000 1.243 233 P CA 0.466 63.120 63.100 -0.744 0.000 0.768 233 P CB -0.647 30.782 31.700 -0.452 0.000 0.856 234 Y N 1.760 121.965 120.300 -0.158 0.000 4.798 234 Y HA -0.269 4.281 4.550 0.000 0.000 0.237 234 Y C 1.573 177.426 175.900 -0.078 0.000 1.017 234 Y CA 0.881 58.926 58.100 -0.091 0.000 2.010 234 Y CB -2.610 35.811 38.460 -0.065 0.000 1.582 234 Y HN 0.731 nan 8.280 nan 0.000 0.621 235 G N -0.441 108.349 108.800 -0.017 0.000 2.159 235 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 235 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 235 G C -0.063 174.869 174.900 0.053 0.000 0.977 235 G CA 0.478 45.597 45.100 0.031 0.000 0.652 235 G HN 0.873 nan 8.290 nan 0.000 0.531 236 Q N -0.368 119.457 119.800 0.041 0.000 2.495 236 Q HA 0.689 5.029 4.340 0.000 0.000 0.287 236 Q C -0.174 175.837 176.000 0.017 0.000 1.078 236 Q CA -1.218 54.611 55.803 0.044 0.000 0.793 236 Q CB 1.360 30.124 28.738 0.044 0.000 1.459 236 Q HN 0.327 nan 8.270 nan 0.000 0.422 237 L N 2.572 123.815 121.223 0.032 0.000 2.540 237 L HA 0.034 4.374 4.340 0.000 0.000 0.276 237 L C 0.872 177.751 176.870 0.015 0.000 1.212 237 L CA 0.132 54.986 54.840 0.023 0.000 0.893 237 L CB 0.339 42.427 42.059 0.047 0.000 1.138 237 L HN 0.847 nan 8.230 nan 0.000 0.491 238 S N 2.782 118.480 115.700 -0.003 0.000 2.589 238 S HA 0.057 4.527 4.470 0.000 0.000 0.265 238 S C 0.814 175.428 174.600 0.022 0.000 1.342 238 S CA -0.707 57.500 58.200 0.011 0.000 1.005 238 S CB 1.247 64.447 63.200 -0.001 0.000 0.909 238 S HN 0.595 nan 8.310 nan 0.000 0.555 239 Q N 0.645 120.460 119.800 0.025 0.000 2.224 239 Q HA -0.149 4.192 4.340 0.000 0.000 0.203 239 Q C 2.154 178.170 176.000 0.026 0.000 0.970 239 Q CA 1.578 57.396 55.803 0.025 0.000 0.865 239 Q CB -0.530 28.221 28.738 0.022 0.000 0.922 239 Q HN 0.950 nan 8.270 nan 0.000 0.445 240 Q N 0.506 120.320 119.800 0.024 0.000 2.079 240 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 240 Q C 1.973 177.983 176.000 0.016 0.000 0.974 240 Q CA 1.142 56.956 55.803 0.018 0.000 0.840 240 Q CB 0.185 28.934 28.738 0.018 0.000 0.898 240 Q HN 0.434 nan 8.270 nan 0.000 0.430 241 Q N -0.597 119.217 119.800 0.024 0.000 2.050 241 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 241 Q C 2.210 178.239 176.000 0.048 0.000 0.980 241 Q CA 1.703 57.530 55.803 0.041 0.000 0.840 241 Q CB -0.039 28.738 28.738 0.064 0.000 0.898 241 Q HN 0.242 nan 8.270 nan 0.000 0.424 242 V N 1.178 121.119 119.914 0.044 0.000 2.282 242 V HA -0.349 3.771 4.120 0.000 0.000 0.249 242 V C 2.307 178.437 176.094 0.060 0.000 1.057 242 V CA 2.014 64.344 62.300 0.049 0.000 1.032 242 V CB -1.046 30.802 31.823 0.041 0.000 0.645 242 V HN 0.460 nan 8.190 nan 0.000 0.447 243 A N -0.333 122.519 122.820 0.053 0.000 1.940 243 A HA -0.166 4.154 4.320 0.000 0.000 0.219 243 A C 2.409 180.047 177.584 0.090 0.000 1.176 243 A CA 2.290 54.367 52.037 0.067 0.000 0.631 243 A CB -0.777 18.250 19.000 0.046 0.000 0.814 243 A HN 0.618 nan 8.150 nan 0.000 0.446 244 A N -0.707 122.144 122.820 0.052 0.000 1.877 244 A HA -0.126 4.194 4.320 0.000 0.000 0.216 244 A C 2.279 179.940 177.584 0.128 0.000 1.186 244 A CA 1.936 53.997 52.037 0.039 0.000 0.620 244 A CB -0.556 18.430 19.000 -0.022 0.000 0.822 244 A HN 0.627 nan 8.150 nan 0.000 0.443 245 M N -0.422 119.246 119.600 0.113 0.000 2.108 245 M HA -0.236 4.245 4.480 0.000 0.000 0.261 245 M C 1.931 178.322 176.300 0.151 0.000 1.066 245 M CA 2.256 57.635 55.300 0.131 0.000 1.107 245 M CB -0.255 32.401 32.600 0.094 0.000 1.356 245 M HN 0.550 nan 8.290 nan 0.000 0.406 246 E N -0.950 119.332 120.200 0.137 0.000 2.077 246 E HA -0.266 4.085 4.350 0.000 0.000 0.193 246 E C 1.560 178.252 176.600 0.153 0.000 0.989 246 E CA 1.748 58.219 56.400 0.119 0.000 0.800 246 E CB -0.370 29.387 29.700 0.095 0.000 0.746 246 E HN 0.759 nan 8.360 nan 0.000 0.452 247 W N 0.883 122.189 121.300 0.010 0.000 2.358 247 W HA -0.231 4.429 4.660 0.000 0.000 0.303 247 W C 1.984 178.534 176.519 0.051 0.000 1.208 247 W CA 1.227 58.578 57.345 0.012 0.000 1.274 247 W CB -0.175 29.274 29.460 -0.019 0.000 1.138 247 W HN -0.170 nan 8.180 nan 0.000 0.515 248 V N 0.817 120.970 119.914 0.399 0.000 2.295 248 V HA -0.363 3.757 4.120 0.000 0.000 0.246 248 V C 2.300 178.503 176.094 0.181 0.000 1.049 248 V CA 2.440 64.941 62.300 0.335 0.000 1.024 248 V CB -1.048 30.967 31.823 0.320 0.000 0.648 248 V HN 0.272 nan 8.190 nan 0.000 0.447 249 Q N -0.309 119.563 119.800 0.121 0.000 2.167 249 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 249 Q C 2.319 178.303 176.000 -0.025 0.000 0.970 249 Q CA 1.694 57.533 55.803 0.060 0.000 0.855 249 Q CB -0.194 28.576 28.738 0.053 0.000 0.911 249 Q HN 0.642 nan 8.270 nan 0.000 0.438 250 K N 0.399 120.749 120.400 -0.084 0.000 2.103 250 K HA -0.081 4.240 4.320 0.000 0.000 0.204 250 K C 1.412 177.849 176.600 -0.272 0.000 1.052 250 K CA 1.147 57.338 56.287 -0.160 0.000 0.945 250 K CB 0.241 32.642 32.500 -0.165 0.000 0.722 250 K HN 0.091 nan 8.250 nan 0.000 0.443 251 N N -1.035 117.417 118.700 -0.413 0.000 2.368 251 N HA 0.004 4.745 4.740 0.000 0.000 0.178 251 N C 0.430 175.532 175.510 -0.680 0.000 1.076 251 N CA 0.714 53.381 53.050 -0.639 0.000 0.889 251 N CB 0.453 38.266 38.487 -1.123 0.000 1.040 251 N HN 0.226 nan 8.380 nan 0.000 0.463 252 Y N -0.019 120.209 120.300 -0.119 0.000 2.499 252 Y HA 0.349 4.900 4.550 0.000 0.000 0.253 252 Y C 0.658 176.547 175.900 -0.018 0.000 1.105 252 Y CA -0.448 57.663 58.100 0.018 0.000 1.240 252 Y CB 0.518 39.087 38.460 0.182 0.000 1.289 252 Y HN -0.110 nan 8.280 nan 0.000 0.534 253 M N 1.713 121.353 119.600 0.067 0.000 2.217 253 M HA 0.187 4.667 4.480 0.000 0.000 0.352 253 M C 0.648 176.913 176.300 -0.058 0.000 1.376 253 M CA 0.166 55.473 55.300 0.012 0.000 1.107 253 M CB 0.757 33.362 32.600 0.009 0.000 1.723 253 M HN 0.161 nan 8.290 nan 0.000 0.461 254 V N 3.493 123.357 119.914 -0.084 0.000 3.645 254 V HA 0.332 4.452 4.120 0.000 0.000 0.275 254 V C -0.479 175.648 176.094 0.054 0.000 1.356 254 V CA -0.116 62.125 62.300 -0.098 0.000 1.051 254 V CB -0.462 31.179 31.823 -0.303 0.000 0.828 254 V HN 0.862 nan 8.190 nan 0.000 0.441 255 Y N 1.286 121.544 120.300 -0.070 0.000 2.436 255 Y HA 0.700 5.250 4.550 0.000 0.000 0.327 255 Y C -1.519 174.385 175.900 0.007 0.000 1.138 255 Y CA -1.204 56.880 58.100 -0.027 0.000 1.042 255 Y CB 1.776 40.224 38.460 -0.021 0.000 1.302 255 Y HN 0.168 nan 8.280 nan 0.000 0.439 256 N N 4.268 122.542 118.700 -0.710 0.000 2.504 256 N HA 0.130 4.870 4.740 0.000 0.000 0.280 256 N C 0.093 175.176 175.510 -0.711 0.000 1.052 256 N CA -0.676 52.077 53.050 -0.494 0.000 0.887 256 N CB 0.541 38.869 38.487 -0.264 0.000 1.323 256 N HN 0.654 nan 8.380 nan 0.000 0.509 257 Y N 1.531 121.511 120.300 -0.533 0.000 2.241 257 Y HA -0.172 4.379 4.550 0.000 0.000 0.286 257 Y C 1.702 177.629 175.900 0.044 0.000 1.166 257 Y CA 0.951 58.937 58.100 -0.190 0.000 1.203 257 Y CB -1.053 37.464 38.460 0.095 0.000 0.977 257 Y HN 0.450 nan 8.280 nan 0.000 0.529 258 C N 1.173 119.995 119.300 -0.797 0.000 2.425 258 C HA -0.169 4.291 4.460 0.000 0.000 0.277 258 C C 2.059 176.822 174.990 -0.378 0.000 1.280 258 C CA 1.426 60.081 59.018 -0.606 0.000 1.744 258 C CB -0.930 26.450 27.740 -0.601 0.000 1.989 258 C HN 0.624 nan 8.230 nan 0.000 0.491 259 D N -0.007 120.213 120.400 -0.300 0.000 2.349 259 D HA 0.013 4.653 4.640 0.000 0.000 0.215 259 D C 0.354 176.587 176.300 -0.111 0.000 1.016 259 D CA 0.721 54.598 54.000 -0.206 0.000 0.870 259 D CB -0.401 40.280 40.800 -0.199 0.000 0.917 259 D HN 0.485 nan 8.370 nan 0.000 0.524 260 D N 1.298 121.669 120.400 -0.048 0.000 2.336 260 D HA 0.043 4.684 4.640 0.000 0.000 0.249 260 D C -1.609 174.791 176.300 0.167 0.000 1.213 260 D CA -1.972 52.076 54.000 0.080 0.000 0.870 260 D CB 1.722 42.633 40.800 0.185 0.000 1.076 260 D HN -0.077 nan 8.370 nan 0.000 0.483 261 P HA -0.055 nan 4.420 nan 0.000 0.226 261 P C 0.647 178.014 177.300 0.111 0.000 1.153 261 P CA 0.738 63.900 63.100 0.102 0.000 0.777 261 P CB -0.120 31.610 31.700 0.050 0.000 0.794 262 T N -3.154 111.460 114.554 0.101 0.000 2.833 262 T HA 0.432 4.783 4.350 0.000 0.000 0.312 262 T C 0.125 174.852 174.700 0.045 0.000 1.085 262 T CA -0.589 61.553 62.100 0.069 0.000 0.955 262 T CB 0.174 69.078 68.868 0.060 0.000 1.353 262 T HN -0.143 nan 8.240 nan 0.000 0.544 263 R N -0.101 120.394 120.500 -0.008 0.000 1.134 263 R HA -0.110 4.230 4.340 0.000 0.000 0.422 263 R C -1.532 174.614 176.300 -0.257 0.000 1.353 263 R CA 0.606 56.637 56.100 -0.116 0.000 1.224 263 R CB -0.933 29.291 30.300 -0.128 0.000 3.509 263 R HN 1.014 nan 8.270 nan 0.000 0.499 264 D N 2.151 122.443 120.400 -0.181 0.000 2.393 264 D HA 0.180 4.820 4.640 0.000 0.000 0.232 264 D C 0.576 176.786 176.300 -0.150 0.000 1.192 264 D CA -0.137 53.795 54.000 -0.114 0.000 0.882 264 D CB 0.477 41.259 40.800 -0.030 0.000 1.038 264 D HN 0.515 nan 8.370 nan 0.000 0.499 265 H N 0.787 119.893 119.070 0.061 0.000 2.546 265 H HA -0.040 4.517 4.556 0.000 0.000 0.277 265 H C 2.077 177.442 175.328 0.062 0.000 1.004 265 H CA 1.478 57.566 56.048 0.066 0.000 1.231 265 H CB 0.351 30.132 29.762 0.031 0.000 1.382 265 H HN 0.468 nan 8.280 nan 0.000 0.580 266 T N -1.234 113.386 114.554 0.111 0.000 3.007 266 T HA -0.074 4.277 4.350 0.000 0.000 0.270 266 T C 1.624 176.369 174.700 0.075 0.000 1.107 266 T CA 0.745 62.894 62.100 0.082 0.000 1.118 266 T CB -0.124 68.777 68.868 0.055 0.000 0.889 266 T HN 0.333 nan 8.240 nan 0.000 0.506 267 L N 1.592 122.855 121.223 0.067 0.000 2.567 267 L HA 0.230 4.570 4.340 0.000 0.000 0.225 267 L C 1.036 177.964 176.870 0.097 0.000 1.119 267 L CA 0.714 55.594 54.840 0.067 0.000 0.871 267 L CB -0.312 41.775 42.059 0.046 0.000 1.036 267 L HN 0.512 nan 8.230 nan 0.000 0.459 268 T N -3.989 110.650 114.554 0.142 0.000 3.418 268 T HA 0.300 4.650 4.350 0.000 0.000 0.315 268 T C -2.241 172.600 174.700 0.234 0.000 1.447 268 T CA -1.315 60.919 62.100 0.222 0.000 1.641 268 T CB 1.164 70.249 68.868 0.361 0.000 0.904 268 T HN -0.188 nan 8.240 nan 0.000 0.640 269 P HA -0.037 nan 4.420 nan 0.000 0.237 269 P C 1.599 178.959 177.300 0.100 0.000 1.178 269 P CA 0.545 63.719 63.100 0.122 0.000 0.766 269 P CB 0.215 31.970 31.700 0.091 0.000 0.876 270 E N -0.504 119.773 120.200 0.129 0.000 2.338 270 E HA -0.114 4.236 4.350 0.000 0.000 0.197 270 E C 0.379 176.999 176.600 0.032 0.000 1.007 270 E CA 0.420 56.865 56.400 0.075 0.000 0.849 270 E CB -1.339 28.412 29.700 0.085 0.000 0.774 270 E HN 0.162 nan 8.360 nan 0.000 0.506 271 C N 0.000 119.323 119.300 0.039 0.000 2.653 271 C HA 0.000 4.460 4.460 0.000 0.000 0.325 271 C CA 0.000 58.966 59.018 -0.087 0.000 1.963 271 C CB 0.000 27.623 27.740 -0.196 0.000 2.134 271 C HN 0.000 nan 8.230 nan 0.000 0.568