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 3hfs_1_A DATA FIRST_RESID 7 DATA SEQUENCE IGKKTACVVG GTGFVASLLV KLLLQKGYAV NTTVRDPDNQ KKVSHLLELQ DATA SEQUENCE ELGDLKIFRA DLTDELSFEA PIAGCDFVFH VATPVHXXXX XXXXXXIKPA DATA SEQUENCE IQGVVNVMKA CTRAKSVKRV ILTSSAAAVT INQLDGTGLV VDEKXXXXXX DATA SEQUENCE XXXXXXXXTW GYPASKTLAE KAAWKFAEEN NIDLITVIPT LMAGSSLTSD DATA SEQUENCE VPSSIGLAMS LITGNEFLIN GMKGMQMLSG SVSIAHVEDV CRAHIFVAEK DATA SEQUENCE ESASGRYICC AANTSVPELA KFLSKRYPQY KVPTDFGDFP PKSKLIISSE DATA SEQUENCE KLVKEGFSFK YGIEEIYDES VEYFKAKGLL Q 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 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.085 176.117 -0.053 0.000 1.063 7 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 7 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 8 G N 1.894 110.659 108.800 -0.058 0.000 3.180 8 G HA2 0.662 4.624 3.960 0.002 0.000 0.252 8 G HA3 0.662 4.624 3.960 0.002 0.000 0.252 8 G C 0.225 175.063 174.900 -0.102 0.000 0.871 8 G CA 0.807 45.858 45.100 -0.081 0.000 1.979 8 G HN 1.873 nan 8.290 nan 0.000 0.624 9 K N 2.130 122.473 120.400 -0.096 0.000 2.264 9 K HA 0.488 4.809 4.320 0.002 0.000 0.277 9 K C 0.375 176.894 176.600 -0.136 0.000 1.067 9 K CA -0.808 55.418 56.287 -0.102 0.000 0.900 9 K CB 0.248 32.711 32.500 -0.063 0.000 1.124 9 K HN 0.661 nan 8.250 nan 0.000 0.469 10 K N 0.915 121.186 120.400 -0.214 0.000 2.159 10 K HA 0.659 4.980 4.320 0.002 0.000 0.266 10 K C -0.660 175.836 176.600 -0.174 0.000 0.975 10 K CA -0.629 55.463 56.287 -0.326 0.000 0.865 10 K CB 1.602 33.657 32.500 -0.741 0.000 1.087 10 K HN 0.331 nan 8.250 nan 0.000 0.446 11 T N 0.690 115.211 114.554 -0.055 0.000 2.907 11 T HA 0.707 5.058 4.350 0.002 0.000 0.292 11 T C -1.330 173.499 174.700 0.214 0.000 1.043 11 T CA -0.705 61.458 62.100 0.105 0.000 1.003 11 T CB 1.775 70.663 68.868 0.033 0.000 1.084 11 T HN 0.788 nan 8.240 nan 0.000 0.483 12 A N 0.705 123.704 122.820 0.298 0.000 2.574 12 A HA 0.703 5.024 4.320 0.002 0.000 0.297 12 A C -0.976 176.763 177.584 0.257 0.000 1.062 12 A CA -0.661 51.585 52.037 0.349 0.000 0.686 12 A CB 1.238 20.567 19.000 0.548 0.000 1.285 12 A HN 0.955 nan 8.150 nan 0.000 0.403 13 C N 1.768 121.212 119.300 0.240 0.000 2.382 13 C HA 0.775 5.237 4.460 0.002 0.000 0.327 13 C C -0.643 174.501 174.990 0.256 0.000 1.250 13 C CA -0.172 58.953 59.018 0.179 0.000 1.707 13 C CB 0.381 28.164 27.740 0.073 0.000 2.272 13 C HN 0.764 nan 8.230 nan 0.000 0.506 14 V N 7.589 127.612 119.914 0.181 0.000 2.305 14 V HA 0.283 4.404 4.120 0.002 0.000 0.275 14 V C 0.257 176.414 176.094 0.105 0.000 1.020 14 V CA -0.428 61.967 62.300 0.159 0.000 0.811 14 V CB 0.808 32.657 31.823 0.043 0.000 1.031 14 V HN 0.799 nan 8.190 nan 0.000 0.439 15 V N 2.867 122.845 119.914 0.107 0.000 3.287 15 V HA 0.391 4.512 4.120 0.002 0.000 0.306 15 V C 1.512 177.660 176.094 0.089 0.000 1.103 15 V CA 0.813 63.150 62.300 0.062 0.000 1.159 15 V CB 0.683 32.492 31.823 -0.023 0.000 1.036 15 V HN 1.266 nan 8.190 nan 0.000 0.487 16 G N 2.452 111.295 108.800 0.072 0.000 2.369 16 G HA2 -0.175 3.786 3.960 0.002 0.000 0.286 16 G HA3 -0.175 3.786 3.960 0.002 0.000 0.286 16 G C 0.926 175.875 174.900 0.081 0.000 0.938 16 G CA 0.447 45.597 45.100 0.083 0.000 1.271 16 G HN 1.532 nan 8.290 nan 0.000 0.488 17 G N 0.089 108.934 108.800 0.076 0.000 2.498 17 G HA2 -0.033 3.928 3.960 0.002 0.000 0.219 17 G HA3 -0.033 3.928 3.960 0.002 0.000 0.219 17 G C 1.811 176.794 174.900 0.138 0.000 1.119 17 G CA 1.804 46.952 45.100 0.080 0.000 0.766 17 G HN 1.218 nan 8.290 nan 0.000 0.552 18 T N -0.326 114.320 114.554 0.154 0.000 2.881 18 T HA 0.111 4.463 4.350 0.002 0.000 0.270 18 T C 1.716 176.531 174.700 0.193 0.000 1.068 18 T CA 0.330 62.587 62.100 0.262 0.000 1.131 18 T CB -0.489 68.487 68.868 0.180 0.000 0.871 18 T HN 0.370 nan 8.240 nan 0.000 0.479 19 G N 0.837 109.708 108.800 0.119 0.000 2.349 19 G HA2 0.174 4.135 3.960 0.002 0.000 0.232 19 G HA3 0.174 4.135 3.960 0.002 0.000 0.232 19 G C 0.325 175.278 174.900 0.087 0.000 1.240 19 G CA -0.268 44.886 45.100 0.090 0.000 0.870 19 G HN 0.199 nan 8.290 nan 0.000 0.528 20 F N 2.639 122.562 119.950 -0.046 0.000 2.069 20 F HA -0.150 4.378 4.527 0.001 0.000 0.298 20 F C 2.398 178.153 175.800 -0.076 0.000 1.113 20 F CA 1.991 59.946 58.000 -0.075 0.000 1.214 20 F CB -0.565 38.399 39.000 -0.060 0.000 0.978 20 F HN 0.178 nan 8.300 nan 0.000 0.474 21 V N 0.738 120.447 119.914 -0.341 0.000 2.270 21 V HA -0.241 3.881 4.120 0.002 0.000 0.245 21 V C 2.804 178.729 176.094 -0.283 0.000 1.043 21 V CA 1.845 63.885 62.300 -0.432 0.000 1.014 21 V CB -1.533 30.110 31.823 -0.301 0.000 0.645 21 V HN 0.534 nan 8.190 nan 0.000 0.447 22 A N 0.865 123.584 122.820 -0.167 0.000 1.841 22 A HA -0.285 4.036 4.320 0.002 0.000 0.216 22 A C 2.570 180.095 177.584 -0.100 0.000 1.199 22 A CA 3.095 55.056 52.037 -0.127 0.000 0.621 22 A CB -1.286 17.695 19.000 -0.032 0.000 0.835 22 A HN 0.721 nan 8.150 nan 0.000 0.445 23 S N -0.166 115.519 115.700 -0.025 0.000 2.390 23 S HA -0.295 4.177 4.470 0.002 0.000 0.234 23 S C 1.810 176.383 174.600 -0.046 0.000 1.063 23 S CA 1.997 60.211 58.200 0.023 0.000 1.108 23 S CB -0.964 62.274 63.200 0.063 0.000 0.975 23 S HN 0.486 nan 8.310 nan 0.000 0.442 24 L N 1.563 122.719 121.223 -0.111 0.000 2.083 24 L HA 0.138 4.479 4.340 0.002 0.000 0.209 24 L C 2.433 179.215 176.870 -0.147 0.000 1.083 24 L CA 1.285 56.050 54.840 -0.125 0.000 0.752 24 L CB -1.143 40.806 42.059 -0.183 0.000 0.899 24 L HN 0.423 nan 8.230 nan 0.000 0.433 25 L N -2.000 119.093 121.223 -0.218 0.000 1.970 25 L HA -0.286 4.055 4.340 0.002 0.000 0.212 25 L C 2.432 179.159 176.870 -0.238 0.000 1.071 25 L CA 1.552 56.209 54.840 -0.306 0.000 0.751 25 L CB -0.662 41.115 42.059 -0.471 0.000 0.889 25 L HN 0.077 nan 8.230 nan 0.000 0.432 26 V N 0.206 120.021 119.914 -0.165 0.000 2.215 26 V HA -0.430 3.691 4.120 0.002 0.000 0.249 26 V C 2.523 178.585 176.094 -0.054 0.000 1.054 26 V CA 2.514 64.762 62.300 -0.087 0.000 1.012 26 V CB -0.750 31.059 31.823 -0.023 0.000 0.639 26 V HN 0.526 nan 8.190 nan 0.000 0.448 27 K N -0.360 120.022 120.400 -0.030 0.000 2.052 27 K HA -0.286 4.035 4.320 0.002 0.000 0.215 27 K C 2.045 178.634 176.600 -0.019 0.000 1.053 27 K CA 2.330 58.612 56.287 -0.008 0.000 0.934 27 K CB -0.427 32.074 32.500 0.003 0.000 0.717 27 K HN 0.298 nan 8.250 nan 0.000 0.450 28 L N 1.011 122.202 121.223 -0.052 0.000 2.083 28 L HA -0.122 4.220 4.340 0.002 0.000 0.209 28 L C 2.313 179.148 176.870 -0.057 0.000 1.083 28 L CA 1.308 56.117 54.840 -0.053 0.000 0.752 28 L CB -0.331 41.681 42.059 -0.078 0.000 0.899 28 L HN 0.269 nan 8.230 nan 0.000 0.433 29 L N -1.406 119.749 121.223 -0.114 0.000 1.994 29 L HA -0.270 4.071 4.340 0.002 0.000 0.208 29 L C 2.446 179.353 176.870 0.062 0.000 1.071 29 L CA 1.326 56.098 54.840 -0.113 0.000 0.745 29 L CB -0.476 41.470 42.059 -0.189 0.000 0.892 29 L HN 0.246 nan 8.230 nan 0.000 0.431 30 L N -0.729 120.524 121.223 0.051 0.000 2.021 30 L HA -0.319 4.022 4.340 0.002 0.000 0.215 30 L C 2.710 179.631 176.870 0.085 0.000 1.074 30 L CA 1.541 56.431 54.840 0.083 0.000 0.760 30 L CB -0.608 41.483 42.059 0.053 0.000 0.889 30 L HN 0.401 nan 8.230 nan 0.000 0.433 31 Q N 0.010 119.846 119.800 0.060 0.000 2.170 31 Q HA -0.212 4.129 4.340 0.002 0.000 0.203 31 Q C 2.451 178.501 176.000 0.083 0.000 0.976 31 Q CA 1.857 57.695 55.803 0.057 0.000 0.858 31 Q CB -0.234 28.527 28.738 0.038 0.000 0.907 31 Q HN 0.592 nan 8.270 nan 0.000 0.433 32 K N 0.346 120.821 120.400 0.125 0.000 2.504 32 K HA 0.108 4.429 4.320 0.002 0.000 0.195 32 K C 1.369 178.100 176.600 0.219 0.000 1.036 32 K CA 1.078 57.481 56.287 0.194 0.000 0.984 32 K CB -0.453 32.211 32.500 0.273 0.000 0.788 32 K HN 0.501 nan 8.250 nan 0.000 0.488 33 G N -1.553 107.355 108.800 0.179 0.000 2.232 33 G HA2 -0.189 3.772 3.960 0.002 0.000 0.226 33 G HA3 -0.189 3.772 3.960 0.002 0.000 0.226 33 G C 0.318 175.284 174.900 0.111 0.000 0.996 33 G CA -0.011 45.148 45.100 0.098 0.000 0.626 33 G HN 0.477 nan 8.290 nan 0.000 0.509 34 Y N 1.318 121.649 120.300 0.052 0.000 2.652 34 Y HA 0.391 4.942 4.550 0.002 0.000 0.344 34 Y C 1.107 177.038 175.900 0.052 0.000 1.254 34 Y CA 0.619 58.758 58.100 0.065 0.000 1.480 34 Y CB 0.665 39.188 38.460 0.106 0.000 1.345 34 Y HN 0.508 nan 8.280 nan 0.000 0.617 35 A N 3.106 126.041 122.820 0.192 0.000 2.294 35 A HA 0.555 4.876 4.320 0.002 0.000 0.316 35 A C -0.926 176.755 177.584 0.162 0.000 1.359 35 A CA -0.566 51.550 52.037 0.132 0.000 0.956 35 A CB -0.236 18.809 19.000 0.076 0.000 1.155 35 A HN 0.497 nan 8.150 nan 0.000 0.544 36 V N 3.831 123.831 119.914 0.142 0.000 2.427 36 V HA 0.232 4.353 4.120 0.002 0.000 0.286 36 V C -0.279 175.892 176.094 0.129 0.000 1.034 36 V CA -0.545 61.837 62.300 0.136 0.000 0.893 36 V CB 1.414 33.296 31.823 0.099 0.000 0.982 36 V HN 0.937 nan 8.190 nan 0.000 0.452 37 N N 2.466 121.250 118.700 0.140 0.000 2.400 37 N HA 0.629 5.370 4.740 0.002 0.000 0.288 37 N C -0.324 175.272 175.510 0.144 0.000 1.024 37 N CA -0.249 52.903 53.050 0.170 0.000 0.894 37 N CB 1.995 40.573 38.487 0.152 0.000 1.173 37 N HN 0.698 nan 8.380 nan 0.000 0.487 38 T N -0.520 114.127 114.554 0.155 0.000 2.858 38 T HA 0.778 5.130 4.350 0.002 0.000 0.285 38 T C -0.714 174.071 174.700 0.141 0.000 1.052 38 T CA -0.449 61.721 62.100 0.118 0.000 1.009 38 T CB 0.983 69.899 68.868 0.081 0.000 1.241 38 T HN 0.582 nan 8.240 nan 0.000 0.542 39 T N -1.265 113.350 114.554 0.100 0.000 2.865 39 T HA 0.782 5.133 4.350 0.002 0.000 0.294 39 T C -0.885 173.856 174.700 0.067 0.000 1.119 39 T CA -0.217 61.943 62.100 0.100 0.000 1.007 39 T CB 1.162 70.073 68.868 0.072 0.000 1.225 39 T HN 1.319 nan 8.240 nan 0.000 0.515 40 V N -0.839 119.110 119.914 0.058 0.000 3.167 40 V HA 0.676 4.797 4.120 0.002 0.000 0.293 40 V C 0.944 177.059 176.094 0.035 0.000 1.379 40 V CA -0.252 62.073 62.300 0.042 0.000 1.019 40 V CB 1.366 33.207 31.823 0.030 0.000 1.115 40 V HN 1.019 nan 8.190 nan 0.000 0.442 41 R N 1.845 122.363 120.500 0.030 0.000 2.075 41 R HA 0.155 4.496 4.340 0.002 0.000 0.230 41 R C 0.915 177.227 176.300 0.020 0.000 1.140 41 R CA 2.555 58.669 56.100 0.024 0.000 0.928 41 R CB -1.018 29.296 30.300 0.023 0.000 0.834 41 R HN 1.775 nan 8.270 nan 0.000 0.429 42 D N -0.544 119.866 120.400 0.016 0.000 2.389 42 D HA 0.431 5.072 4.640 0.002 0.000 0.256 42 D C -1.970 174.332 176.300 0.003 0.000 1.239 42 D CA -1.330 52.675 54.000 0.009 0.000 0.925 42 D CB 1.145 41.950 40.800 0.008 0.000 1.145 42 D HN 0.198 nan 8.370 nan 0.000 0.542 43 P HA -0.141 nan 4.420 nan 0.000 0.222 43 P C 0.530 177.819 177.300 -0.018 0.000 1.139 43 P CA 0.976 64.066 63.100 -0.017 0.000 0.790 43 P CB 0.280 31.965 31.700 -0.025 0.000 0.757 44 D N -1.774 118.620 120.400 -0.011 0.000 2.325 44 D HA -0.007 4.634 4.640 0.002 0.000 0.225 44 D C 0.426 176.722 176.300 -0.006 0.000 1.096 44 D CA 0.126 54.120 54.000 -0.010 0.000 0.844 44 D CB -0.215 40.581 40.800 -0.007 0.000 0.925 44 D HN 0.189 nan 8.370 nan 0.000 0.513 45 N N 1.738 120.435 118.700 -0.005 0.000 2.437 45 N HA -0.066 4.676 4.740 0.002 0.000 0.243 45 N C 0.889 176.394 175.510 -0.008 0.000 1.041 45 N CA 0.085 53.135 53.050 -0.001 0.000 0.940 45 N CB 1.605 40.097 38.487 0.008 0.000 1.133 45 N HN -0.226 nan 8.380 nan 0.000 0.506 46 Q N 3.414 123.209 119.800 -0.007 0.000 2.124 46 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 46 Q C 1.542 177.537 176.000 -0.008 0.000 0.977 46 Q CA 1.824 57.620 55.803 -0.012 0.000 0.850 46 Q CB -0.138 28.596 28.738 -0.008 0.000 0.901 46 Q HN 0.689 nan 8.270 nan 0.000 0.429 47 K N 0.410 120.814 120.400 0.006 0.000 2.148 47 K HA -0.021 4.300 4.320 0.002 0.000 0.204 47 K C 2.283 178.908 176.600 0.041 0.000 1.050 47 K CA 2.024 58.325 56.287 0.024 0.000 0.942 47 K CB -0.519 31.998 32.500 0.028 0.000 0.724 47 K HN 0.364 nan 8.250 nan 0.000 0.446 48 K N 0.042 120.459 120.400 0.028 0.000 2.026 48 K HA -0.045 4.276 4.320 0.002 0.000 0.208 48 K C 2.063 178.636 176.600 -0.045 0.000 1.048 48 K CA 2.035 58.353 56.287 0.051 0.000 0.929 48 K CB -1.101 31.420 32.500 0.034 0.000 0.713 48 K HN 0.084 nan 8.250 nan 0.000 0.439 49 V N 1.727 121.565 119.914 -0.127 0.000 3.406 49 V HA -0.156 3.965 4.120 0.002 0.000 0.263 49 V C 2.667 178.569 176.094 -0.321 0.000 1.172 49 V CA 1.323 63.460 62.300 -0.272 0.000 1.140 49 V CB -0.337 31.400 31.823 -0.144 0.000 0.784 49 V HN 0.756 nan 8.190 nan 0.000 0.467 50 S N 2.033 117.645 115.700 -0.147 0.000 2.414 50 S HA -0.406 4.065 4.470 0.002 0.000 0.241 50 S C 1.970 176.554 174.600 -0.027 0.000 1.079 50 S CA 2.438 60.608 58.200 -0.051 0.000 1.087 50 S CB -1.049 62.177 63.200 0.045 0.000 0.927 50 S HN 0.882 nan 8.310 nan 0.000 0.456 51 H N 0.923 120.009 119.070 0.027 0.000 2.428 51 H HA 0.226 4.784 4.556 0.002 0.000 0.296 51 H C 2.288 177.630 175.328 0.024 0.000 1.062 51 H CA 0.950 57.016 56.048 0.030 0.000 1.350 51 H CB -0.673 29.114 29.762 0.041 0.000 1.403 51 H HN 0.389 nan 8.280 nan 0.000 0.533 52 L N 1.019 122.018 121.223 -0.373 0.000 2.027 52 L HA -0.155 4.186 4.340 0.002 0.000 0.206 52 L C 3.548 180.374 176.870 -0.073 0.000 1.074 52 L CA 1.323 56.061 54.840 -0.169 0.000 0.745 52 L CB -0.767 41.163 42.059 -0.215 0.000 0.898 52 L HN 0.323 nan 8.230 nan 0.000 0.433 53 L N -0.294 120.879 121.223 -0.083 0.000 1.990 53 L HA -0.255 4.086 4.340 0.002 0.000 0.213 53 L C 2.830 179.693 176.870 -0.012 0.000 1.072 53 L CA 3.026 57.841 54.840 -0.041 0.000 0.755 53 L CB -2.158 39.879 42.059 -0.038 0.000 0.889 53 L HN 0.482 nan 8.230 nan 0.000 0.432 54 E N -0.058 120.144 120.200 0.004 0.000 2.097 54 E HA -0.237 4.114 4.350 0.002 0.000 0.196 54 E C 2.151 178.767 176.600 0.027 0.000 1.000 54 E CA 1.615 58.029 56.400 0.024 0.000 0.804 54 E CB -0.841 28.888 29.700 0.047 0.000 0.740 54 E HN 0.789 nan 8.360 nan 0.000 0.454 55 L N -0.317 120.924 121.223 0.030 0.000 2.191 55 L HA -0.224 4.117 4.340 0.002 0.000 0.212 55 L C 3.021 179.905 176.870 0.023 0.000 1.103 55 L CA 1.560 56.420 54.840 0.032 0.000 0.769 55 L CB -0.401 41.681 42.059 0.039 0.000 0.908 55 L HN 0.449 nan 8.230 nan 0.000 0.438 56 Q N 0.140 119.948 119.800 0.013 0.000 2.133 56 Q HA -0.290 4.051 4.340 0.002 0.000 0.208 56 Q C 2.415 178.424 176.000 0.015 0.000 0.991 56 Q CA 2.614 58.423 55.803 0.011 0.000 0.867 56 Q CB -0.292 28.446 28.738 -0.000 0.000 0.911 56 Q HN 0.665 nan 8.270 nan 0.000 0.417 57 E N 0.072 120.281 120.200 0.015 0.000 2.147 57 E HA -0.217 4.134 4.350 0.002 0.000 0.199 57 E C 1.936 178.549 176.600 0.021 0.000 1.005 57 E CA 1.782 58.192 56.400 0.016 0.000 0.810 57 E CB -1.274 28.436 29.700 0.018 0.000 0.736 57 E HN 0.246 nan 8.360 nan 0.000 0.460 58 L N -1.223 120.014 121.223 0.025 0.000 2.201 58 L HA 0.428 4.770 4.340 0.002 0.000 0.212 58 L C 1.672 178.561 176.870 0.031 0.000 1.105 58 L CA 1.002 55.860 54.840 0.029 0.000 0.775 58 L CB -1.061 41.017 42.059 0.032 0.000 0.913 58 L HN 1.018 nan 8.230 nan 0.000 0.440 59 G N -3.209 105.610 108.800 0.031 0.000 2.325 59 G HA2 0.368 4.329 3.960 0.002 0.000 0.295 59 G HA3 0.368 4.329 3.960 0.002 0.000 0.295 59 G C -0.918 174.004 174.900 0.037 0.000 1.274 59 G CA -0.146 44.976 45.100 0.036 0.000 0.857 59 G HN 0.121 nan 8.290 nan 0.000 0.499 60 D N -0.703 119.723 120.400 0.043 0.000 2.545 60 D HA 0.660 5.301 4.640 0.002 0.000 0.227 60 D C 0.631 176.964 176.300 0.055 0.000 1.150 60 D CA 0.596 54.622 54.000 0.043 0.000 1.046 60 D CB -0.246 40.580 40.800 0.043 0.000 1.098 60 D HN 1.708 nan 8.370 nan 0.000 0.502 61 L N -0.087 121.163 121.223 0.045 0.000 2.255 61 L HA 0.891 5.232 4.340 0.002 0.000 0.289 61 L C 0.710 177.606 176.870 0.043 0.000 1.046 61 L CA -0.945 53.926 54.840 0.052 0.000 0.816 61 L CB 0.041 42.123 42.059 0.039 0.000 1.197 61 L HN 0.732 nan 8.230 nan 0.000 0.427 62 K N 4.235 124.680 120.400 0.075 0.000 2.334 62 K HA 0.732 5.053 4.320 0.002 0.000 0.265 62 K C -0.140 176.509 176.600 0.081 0.000 1.039 62 K CA -0.273 56.045 56.287 0.053 0.000 0.920 62 K CB 0.652 33.222 32.500 0.116 0.000 1.160 62 K HN 1.016 nan 8.250 nan 0.000 0.451 63 I N 1.758 122.316 120.570 -0.019 0.000 2.993 63 I HA 0.546 4.717 4.170 0.002 0.000 0.286 63 I C 0.256 176.331 176.117 -0.071 0.000 1.215 63 I CA -0.311 60.988 61.300 -0.001 0.000 1.393 63 I CB -0.319 37.651 38.000 -0.050 0.000 1.371 63 I HN 0.717 nan 8.210 nan 0.000 0.602 64 F N 1.219 121.168 119.950 -0.001 0.000 2.662 64 F HA 0.551 5.079 4.527 0.002 0.000 0.312 64 F C 0.170 175.967 175.800 -0.006 0.000 1.113 64 F CA -0.930 57.069 58.000 -0.003 0.000 0.951 64 F CB 1.556 40.555 39.000 -0.002 0.000 1.344 64 F HN 0.366 nan 8.300 nan 0.000 0.462 65 R N 1.931 122.548 120.500 0.194 0.000 2.295 65 R HA 0.854 5.195 4.340 0.002 0.000 0.324 65 R C -1.734 174.626 176.300 0.101 0.000 0.968 65 R CA -0.343 55.816 56.100 0.099 0.000 0.837 65 R CB 1.038 31.371 30.300 0.055 0.000 1.133 65 R HN 0.744 nan 8.270 nan 0.000 0.450 66 A N 3.666 126.525 122.820 0.064 0.000 2.486 66 A HA 0.362 4.683 4.320 0.002 0.000 0.300 66 A C -1.723 175.870 177.584 0.015 0.000 1.048 66 A CA -0.828 51.230 52.037 0.035 0.000 0.696 66 A CB 1.870 20.882 19.000 0.020 0.000 1.278 66 A HN 0.756 nan 8.150 nan 0.000 0.405 67 D N 1.459 121.860 120.400 0.002 0.000 2.342 67 D HA 0.422 5.063 4.640 0.002 0.000 0.243 67 D C 0.626 176.912 176.300 -0.024 0.000 1.019 67 D CA -0.453 53.545 54.000 -0.003 0.000 0.864 67 D CB 2.086 42.888 40.800 0.003 0.000 1.315 67 D HN 0.217 nan 8.370 nan 0.000 0.468 68 L N 2.380 123.587 121.223 -0.026 0.000 2.622 68 L HA 0.017 4.359 4.340 0.002 0.000 0.233 68 L C 2.238 179.088 176.870 -0.033 0.000 1.156 68 L CA 1.062 55.873 54.840 -0.047 0.000 0.866 68 L CB -1.544 40.498 42.059 -0.028 0.000 0.980 68 L HN 0.582 nan 8.230 nan 0.000 0.448 69 T N -0.678 113.866 114.554 -0.018 0.000 2.976 69 T HA -0.036 4.315 4.350 0.002 0.000 0.257 69 T C 0.578 175.271 174.700 -0.013 0.000 1.051 69 T CA 0.791 62.885 62.100 -0.011 0.000 1.141 69 T CB -0.205 68.662 68.868 -0.002 0.000 0.881 69 T HN 0.818 nan 8.240 nan 0.000 0.461 70 D N 2.056 122.448 120.400 -0.015 0.000 2.443 70 D HA 0.182 4.823 4.640 0.002 0.000 0.221 70 D C 1.301 177.586 176.300 -0.025 0.000 1.097 70 D CA -0.574 53.418 54.000 -0.013 0.000 0.865 70 D CB 0.700 41.498 40.800 -0.005 0.000 1.034 70 D HN 0.151 nan 8.370 nan 0.000 0.511 71 E N 2.389 122.573 120.200 -0.027 0.000 2.284 71 E HA -0.342 4.010 4.350 0.002 0.000 0.200 71 E C 2.233 178.812 176.600 -0.035 0.000 1.008 71 E CA 1.450 57.828 56.400 -0.037 0.000 0.829 71 E CB -0.938 28.749 29.700 -0.021 0.000 0.744 71 E HN 0.591 nan 8.360 nan 0.000 0.491 72 L N 1.700 122.910 121.223 -0.023 0.000 2.012 72 L HA -0.197 4.144 4.340 0.002 0.000 0.210 72 L C 2.897 179.750 176.870 -0.029 0.000 1.073 72 L CA 2.772 57.599 54.840 -0.021 0.000 0.748 72 L CB -1.940 40.115 42.059 -0.007 0.000 0.891 72 L HN 0.364 nan 8.230 nan 0.000 0.431 73 S N -0.115 115.571 115.700 -0.023 0.000 2.380 73 S HA -0.262 4.209 4.470 0.002 0.000 0.229 73 S C 2.232 176.798 174.600 -0.057 0.000 1.043 73 S CA 2.121 60.310 58.200 -0.017 0.000 1.038 73 S CB -1.678 61.516 63.200 -0.010 0.000 0.872 73 S HN 1.418 nan 8.310 nan 0.000 0.456 74 F N 1.749 121.652 119.950 -0.080 0.000 2.451 74 F HA 0.218 4.747 4.527 0.002 0.000 0.299 74 F C 2.840 178.554 175.800 -0.144 0.000 1.101 74 F CA 1.615 59.545 58.000 -0.116 0.000 1.436 74 F CB -1.839 37.092 39.000 -0.116 0.000 1.074 74 F HN 0.621 nan 8.300 nan 0.000 0.553 75 E N 0.600 120.730 120.200 -0.116 0.000 2.038 75 E HA -0.066 4.286 4.350 0.002 0.000 0.195 75 E C 2.531 179.017 176.600 -0.190 0.000 1.000 75 E CA 2.097 58.428 56.400 -0.115 0.000 0.803 75 E CB -1.436 28.222 29.700 -0.070 0.000 0.750 75 E HN 1.129 nan 8.360 nan 0.000 0.448 76 A N 1.377 124.050 122.820 -0.244 0.000 1.837 76 A HA -0.120 4.201 4.320 0.002 0.000 0.216 76 A C 0.888 177.953 177.584 -0.865 0.000 1.210 76 A CA 2.583 54.337 52.037 -0.470 0.000 0.632 76 A CB -1.429 17.339 19.000 -0.386 0.000 0.843 76 A HN 0.510 nan 8.150 nan 0.000 0.448 77 P HA -0.089 nan 4.420 nan 0.000 0.218 77 P C 1.578 178.656 177.300 -0.370 0.000 1.149 77 P CA 2.241 64.820 63.100 -0.868 0.000 0.817 77 P CB -0.374 31.073 31.700 -0.422 0.000 0.785 78 I N -0.212 120.198 120.570 -0.267 0.000 2.546 78 I HA 0.211 4.383 4.170 0.002 0.000 0.255 78 I C 1.649 177.693 176.117 -0.121 0.000 1.163 78 I CA 0.956 62.168 61.300 -0.146 0.000 1.457 78 I CB -1.863 36.067 38.000 -0.118 0.000 1.092 78 I HN 0.077 nan 8.210 nan 0.000 0.434 79 A N 0.574 123.303 122.820 -0.152 0.000 2.454 79 A HA 0.511 4.833 4.320 0.002 0.000 0.260 79 A C 1.720 179.258 177.584 -0.076 0.000 1.106 79 A CA 0.511 52.486 52.037 -0.104 0.000 0.780 79 A CB -0.661 18.276 19.000 -0.104 0.000 1.044 79 A HN 2.337 nan 8.150 nan 0.000 0.498 80 G N 0.991 109.758 108.800 -0.056 0.000 2.213 80 G HA2 -0.245 3.716 3.960 0.002 0.000 0.236 80 G HA3 -0.245 3.716 3.960 0.002 0.000 0.236 80 G C 0.318 175.190 174.900 -0.046 0.000 0.991 80 G CA 0.057 45.131 45.100 -0.043 0.000 0.629 80 G HN 1.204 nan 8.290 nan 0.000 0.517 81 C N 1.704 120.976 119.300 -0.046 0.000 2.435 81 C HA 0.534 4.995 4.460 0.002 0.000 0.375 81 C C 1.600 176.532 174.990 -0.096 0.000 1.281 81 C CA 0.165 59.161 59.018 -0.036 0.000 1.963 81 C CB 0.685 28.429 27.740 0.007 0.000 2.490 81 C HN 0.485 nan 8.230 nan 0.000 0.557 82 D N 0.760 121.045 120.400 -0.190 0.000 2.117 82 D HA -0.013 4.628 4.640 0.002 0.000 0.198 82 D C -0.071 175.955 176.300 -0.456 0.000 0.982 82 D CA 1.538 55.281 54.000 -0.428 0.000 0.828 82 D CB 0.017 40.364 40.800 -0.755 0.000 0.967 82 D HN 0.478 nan 8.370 nan 0.000 0.464 83 F N -0.228 119.730 119.950 0.014 0.000 2.532 83 F HA 0.480 5.008 4.527 0.002 0.000 0.321 83 F C -0.160 175.527 175.800 -0.188 0.000 1.089 83 F CA -1.542 56.371 58.000 -0.144 0.000 0.926 83 F CB 1.511 40.378 39.000 -0.222 0.000 1.168 83 F HN -0.390 nan 8.300 nan 0.000 0.459 84 V N 3.380 123.241 119.914 -0.087 0.000 2.459 84 V HA 0.444 4.565 4.120 0.002 0.000 0.295 84 V C -0.951 174.959 176.094 -0.307 0.000 1.029 84 V CA -0.838 61.403 62.300 -0.099 0.000 0.874 84 V CB 1.584 33.373 31.823 -0.056 0.000 0.985 84 V HN 0.500 nan 8.190 nan 0.000 0.438 85 F N 3.682 123.653 119.950 0.036 0.000 2.403 85 F HA 0.471 5.000 4.527 0.002 0.000 0.355 85 F C 0.128 175.955 175.800 0.046 0.000 1.119 85 F CA -0.336 57.665 58.000 0.001 0.000 1.007 85 F CB 0.964 39.925 39.000 -0.065 0.000 1.194 85 F HN 0.521 nan 8.300 nan 0.000 0.443 86 H N 3.120 122.226 119.070 0.061 0.000 2.529 86 H HA 0.584 5.142 4.556 0.002 0.000 0.348 86 H C -1.414 173.917 175.328 0.005 0.000 1.079 86 H CA -0.886 55.170 56.048 0.013 0.000 1.198 86 H CB 1.906 31.647 29.762 -0.034 0.000 1.521 86 H HN 0.392 nan 8.280 nan 0.000 0.514 87 V N 5.879 125.659 119.914 -0.223 0.000 2.339 87 V HA 0.128 4.250 4.120 0.002 0.000 0.261 87 V C 1.229 177.019 176.094 -0.506 0.000 1.058 87 V CA 0.354 62.495 62.300 -0.266 0.000 0.897 87 V CB 0.139 31.893 31.823 -0.116 0.000 1.052 87 V HN 0.944 nan 8.190 nan 0.000 0.480 88 A N 4.194 126.719 122.820 -0.492 0.000 1.969 88 A HA -0.014 4.307 4.320 0.002 0.000 0.218 88 A C 1.382 178.859 177.584 -0.178 0.000 1.169 88 A CA 1.582 53.359 52.037 -0.433 0.000 0.635 88 A CB -0.127 18.725 19.000 -0.247 0.000 0.810 88 A HN 0.836 nan 8.150 nan 0.000 0.445 89 T N -1.115 113.374 114.554 -0.108 0.000 3.150 89 T HA 0.573 4.924 4.350 0.002 0.000 0.383 89 T C -3.224 171.470 174.700 -0.010 0.000 1.313 89 T CA -1.839 60.239 62.100 -0.037 0.000 1.235 89 T CB 1.305 70.164 68.868 -0.016 0.000 1.088 89 T HN 0.006 nan 8.240 nan 0.000 0.556 90 P HA 0.354 nan 4.420 nan 0.000 0.286 90 P C 0.142 177.477 177.300 0.058 0.000 1.269 90 P CA -0.615 62.507 63.100 0.037 0.000 0.787 90 P CB 0.899 32.625 31.700 0.044 0.000 0.920 91 V N 2.878 122.854 119.914 0.103 0.000 2.583 91 V HA 0.110 4.231 4.120 0.002 0.000 0.302 91 V C 1.293 177.420 176.094 0.056 0.000 1.033 91 V CA 1.232 63.588 62.300 0.094 0.000 1.194 91 V CB -1.546 30.375 31.823 0.164 0.000 0.879 91 V HN 0.813 nan 8.190 nan 0.000 0.482 104 K N 1.491 121.901 120.400 0.016 0.000 2.063 104 K HA -0.038 4.284 4.320 0.002 0.000 0.208 104 K C -0.054 176.558 176.600 0.020 0.000 1.048 104 K CA 2.120 58.419 56.287 0.019 0.000 0.928 104 K CB -1.390 31.120 32.500 0.016 0.000 0.713 104 K HN 0.652 nan 8.250 nan 0.000 0.442 105 P HA -0.118 nan 4.420 nan 0.000 0.215 105 P C 1.374 178.693 177.300 0.032 0.000 1.157 105 P CA 1.770 64.884 63.100 0.023 0.000 0.868 105 P CB -0.061 31.653 31.700 0.023 0.000 0.788 106 A N -0.068 122.774 122.820 0.036 0.000 1.858 106 A HA -0.169 4.152 4.320 0.002 0.000 0.216 106 A C 2.607 180.220 177.584 0.048 0.000 1.190 106 A CA 2.700 54.768 52.037 0.051 0.000 0.617 106 A CB -1.989 17.028 19.000 0.028 0.000 0.827 106 A HN 0.140 nan 8.150 nan 0.000 0.443 107 I N -0.897 119.692 120.570 0.031 0.000 2.185 107 I HA -0.185 3.986 4.170 0.002 0.000 0.246 107 I C 2.861 178.989 176.117 0.019 0.000 1.088 107 I CA 3.437 64.753 61.300 0.027 0.000 1.347 107 I CB -2.111 35.907 38.000 0.029 0.000 1.041 107 I HN 0.711 nan 8.210 nan 0.000 0.415 108 Q N 0.254 120.065 119.800 0.018 0.000 2.123 108 Q HA 0.078 4.419 4.340 0.002 0.000 0.199 108 Q C 2.793 178.786 176.000 -0.011 0.000 0.966 108 Q CA 1.919 57.725 55.803 0.005 0.000 0.845 108 Q CB -1.809 26.934 28.738 0.008 0.000 0.907 108 Q HN 1.181 nan 8.270 nan 0.000 0.439 109 G N 0.428 109.236 108.800 0.012 0.000 2.450 109 G HA2 0.007 3.969 3.960 0.002 0.000 0.220 109 G HA3 0.007 3.969 3.960 0.002 0.000 0.220 109 G C 1.712 176.600 174.900 -0.021 0.000 1.130 109 G CA 2.059 47.162 45.100 0.005 0.000 0.760 109 G HN 1.110 nan 8.290 nan 0.000 0.557 110 V N 0.994 120.931 119.914 0.038 0.000 2.649 110 V HA 0.067 4.188 4.120 0.002 0.000 0.248 110 V C 2.956 178.934 176.094 -0.192 0.000 1.054 110 V CA 2.141 64.441 62.300 -0.000 0.000 1.073 110 V CB -0.525 31.301 31.823 0.005 0.000 0.699 110 V HN 0.332 nan 8.190 nan 0.000 0.463 111 V N -0.965 118.837 119.914 -0.185 0.000 2.283 111 V HA -0.212 3.910 4.120 0.002 0.000 0.243 111 V C 2.264 178.179 176.094 -0.298 0.000 1.039 111 V CA 2.077 64.194 62.300 -0.305 0.000 1.016 111 V CB -1.459 30.314 31.823 -0.084 0.000 0.650 111 V HN 0.649 nan 8.190 nan 0.000 0.449 112 N N 1.322 119.926 118.700 -0.159 0.000 2.021 112 N HA -0.177 4.564 4.740 0.002 0.000 0.198 112 N C 1.973 177.380 175.510 -0.172 0.000 1.041 112 N CA 2.223 55.198 53.050 -0.125 0.000 0.862 112 N CB -0.796 37.633 38.487 -0.097 0.000 1.048 112 N HN 0.482 nan 8.380 nan 0.000 0.427 113 V N 2.237 122.019 119.914 -0.220 0.000 2.255 113 V HA -0.236 3.885 4.120 0.002 0.000 0.247 113 V C 2.526 178.483 176.094 -0.230 0.000 1.051 113 V CA 1.578 63.739 62.300 -0.231 0.000 1.018 113 V CB -0.459 31.178 31.823 -0.310 0.000 0.641 113 V HN 0.306 nan 8.190 nan 0.000 0.445 114 M N -0.201 119.184 119.600 -0.358 0.000 2.159 114 M HA -0.194 4.287 4.480 0.002 0.000 0.263 114 M C 2.604 178.706 176.300 -0.331 0.000 1.063 114 M CA 2.414 57.419 55.300 -0.493 0.000 1.110 114 M CB -0.735 31.221 32.600 -1.074 0.000 1.374 114 M HN 0.508 nan 8.290 nan 0.000 0.411 115 K N 0.836 121.060 120.400 -0.292 0.000 2.000 115 K HA -0.148 4.173 4.320 0.002 0.000 0.218 115 K C 2.090 178.725 176.600 0.058 0.000 1.053 115 K CA 2.190 58.524 56.287 0.078 0.000 0.946 115 K CB -1.748 30.779 32.500 0.046 0.000 0.723 115 K HN 0.519 nan 8.250 nan 0.000 0.446 116 A N 0.528 123.332 122.820 -0.027 0.000 1.978 116 A HA -0.128 4.193 4.320 0.002 0.000 0.220 116 A C 2.639 180.212 177.584 -0.018 0.000 1.170 116 A CA 1.936 53.955 52.037 -0.030 0.000 0.636 116 A CB -1.193 17.766 19.000 -0.069 0.000 0.810 116 A HN 0.793 nan 8.150 nan 0.000 0.448 117 C N -0.279 119.010 119.300 -0.018 0.000 2.432 117 C HA -0.032 4.430 4.460 0.002 0.000 0.282 117 C C 3.050 178.068 174.990 0.047 0.000 1.388 117 C CA 1.113 60.132 59.018 0.001 0.000 1.777 117 C CB -1.842 25.890 27.740 -0.012 0.000 1.882 117 C HN 0.809 nan 8.230 nan 0.000 0.520 118 T N 0.008 114.621 114.554 0.098 0.000 2.777 118 T HA -0.104 4.247 4.350 0.002 0.000 0.266 118 T C 1.641 176.367 174.700 0.043 0.000 1.040 118 T CA 1.824 63.981 62.100 0.094 0.000 1.141 118 T CB -0.431 68.517 68.868 0.133 0.000 0.868 118 T HN 0.557 nan 8.240 nan 0.000 0.444 119 R N 1.260 121.778 120.500 0.031 0.000 4.680 119 R HA 0.797 5.138 4.340 0.002 0.000 0.222 119 R C 0.328 176.623 176.300 -0.008 0.000 1.803 119 R CA 0.133 56.238 56.100 0.009 0.000 1.560 119 R CB -1.515 28.788 30.300 0.005 0.000 1.412 119 R HN 1.033 nan 8.270 nan 0.000 0.815 120 A N -0.928 121.888 122.820 -0.007 0.000 2.560 120 A HA 0.575 4.896 4.320 0.002 0.000 0.300 120 A C 0.742 178.317 177.584 -0.014 0.000 1.062 120 A CA 0.015 52.041 52.037 -0.019 0.000 0.767 120 A CB 0.441 19.422 19.000 -0.031 0.000 1.288 120 A HN 0.754 nan 8.150 nan 0.000 0.396 121 K N 0.631 121.020 120.400 -0.018 0.000 2.116 121 K HA 0.035 4.356 4.320 0.002 0.000 0.203 121 K C 2.058 178.640 176.600 -0.030 0.000 1.052 121 K CA 2.273 58.549 56.287 -0.019 0.000 0.952 121 K CB -0.991 31.498 32.500 -0.018 0.000 0.729 121 K HN 1.780 nan 8.250 nan 0.000 0.446 122 S N 0.630 116.307 115.700 -0.040 0.000 2.380 122 S HA -0.096 4.375 4.470 0.002 0.000 0.229 122 S C 1.240 175.796 174.600 -0.074 0.000 1.043 122 S CA 1.089 59.254 58.200 -0.058 0.000 1.038 122 S CB -0.869 62.295 63.200 -0.060 0.000 0.872 122 S HN 0.251 nan 8.310 nan 0.000 0.456 123 V N 2.965 122.847 119.914 -0.053 0.000 2.359 123 V HA 0.353 4.474 4.120 0.002 0.000 0.248 123 V C 1.833 177.914 176.094 -0.023 0.000 1.091 123 V CA 0.586 62.859 62.300 -0.046 0.000 1.103 123 V CB -0.594 31.215 31.823 -0.023 0.000 1.176 123 V HN 0.684 nan 8.190 nan 0.000 0.488 124 K N 4.907 125.278 120.400 -0.047 0.000 2.148 124 K HA 0.050 4.372 4.320 0.002 0.000 0.204 124 K C 1.150 177.811 176.600 0.102 0.000 1.050 124 K CA 1.453 57.746 56.287 0.010 0.000 0.942 124 K CB 0.113 32.595 32.500 -0.030 0.000 0.724 124 K HN 0.688 nan 8.250 nan 0.000 0.446 125 R N -1.409 119.196 120.500 0.174 0.000 2.634 125 R HA 0.433 4.774 4.340 0.002 0.000 0.263 125 R C -2.110 174.226 176.300 0.060 0.000 1.060 125 R CA -0.501 55.686 56.100 0.146 0.000 0.898 125 R CB 1.903 32.312 30.300 0.182 0.000 1.253 125 R HN -0.009 nan 8.270 nan 0.000 0.461 126 V N 3.889 123.776 119.914 -0.046 0.000 2.483 126 V HA 0.573 4.694 4.120 0.002 0.000 0.295 126 V C -0.095 175.881 176.094 -0.196 0.000 1.035 126 V CA -0.732 61.484 62.300 -0.140 0.000 0.896 126 V CB 1.461 33.217 31.823 -0.112 0.000 0.986 126 V HN 0.581 nan 8.190 nan 0.000 0.447 127 I N 5.944 126.344 120.570 -0.283 0.000 2.436 127 I HA 0.845 5.016 4.170 0.002 0.000 0.289 127 I C -1.308 174.788 176.117 -0.035 0.000 1.010 127 I CA -0.688 60.511 61.300 -0.168 0.000 1.098 127 I CB 1.107 39.006 38.000 -0.168 0.000 1.266 127 I HN 0.728 nan 8.210 nan 0.000 0.434 128 L N 5.720 126.927 121.223 -0.027 0.000 2.346 128 L HA 0.845 5.186 4.340 0.002 0.000 0.274 128 L C 0.223 177.130 176.870 0.060 0.000 1.007 128 L CA 0.195 55.020 54.840 -0.024 0.000 0.818 128 L CB 2.616 44.582 42.059 -0.155 0.000 1.284 128 L HN 0.906 nan 8.230 nan 0.000 0.424 129 T N 2.518 117.118 114.554 0.077 0.000 2.758 129 T HA 0.628 4.979 4.350 0.002 0.000 0.285 129 T C -0.447 174.257 174.700 0.007 0.000 0.981 129 T CA -0.510 61.672 62.100 0.137 0.000 0.965 129 T CB 0.865 69.850 68.868 0.195 0.000 0.927 129 T HN 0.688 nan 8.240 nan 0.000 0.448 130 S N 2.045 117.760 115.700 0.025 0.000 2.540 130 S HA 0.831 5.303 4.470 0.002 0.000 0.275 130 S C -0.693 173.930 174.600 0.038 0.000 1.123 130 S CA -0.736 57.473 58.200 0.014 0.000 0.907 130 S CB 1.919 65.127 63.200 0.014 0.000 1.081 130 S HN 0.901 nan 8.310 nan 0.000 0.476 131 S N 1.811 117.532 115.700 0.035 0.000 2.541 131 S HA 0.766 5.237 4.470 0.002 0.000 0.271 131 S C 0.829 175.456 174.600 0.045 0.000 1.133 131 S CA -0.379 57.847 58.200 0.043 0.000 0.876 131 S CB 1.147 64.378 63.200 0.051 0.000 1.105 131 S HN 1.672 nan 8.310 nan 0.000 0.470 132 A N 2.424 125.277 122.820 0.054 0.000 1.930 132 A HA 0.314 4.636 4.320 0.002 0.000 0.217 132 A C 2.325 179.955 177.584 0.077 0.000 1.175 132 A CA 1.787 53.863 52.037 0.065 0.000 0.627 132 A CB -1.578 17.476 19.000 0.090 0.000 0.815 132 A HN 1.587 nan 8.150 nan 0.000 0.443 133 A N 0.241 123.145 122.820 0.141 0.000 1.859 133 A HA 0.015 4.337 4.320 0.002 0.000 0.217 133 A C 2.562 180.187 177.584 0.068 0.000 1.198 133 A CA 2.704 54.877 52.037 0.226 0.000 0.629 133 A CB -1.300 17.846 19.000 0.245 0.000 0.830 133 A HN 1.189 nan 8.150 nan 0.000 0.446 134 A N -0.376 122.478 122.820 0.056 0.000 1.908 134 A HA 0.132 4.454 4.320 0.002 0.000 0.218 134 A C 2.440 180.005 177.584 -0.032 0.000 1.181 134 A CA 2.635 54.687 52.037 0.025 0.000 0.627 134 A CB -1.493 17.532 19.000 0.042 0.000 0.818 134 A HN 1.274 nan 8.150 nan 0.000 0.445 135 V N -1.047 118.844 119.914 -0.038 0.000 2.219 135 V HA -0.308 3.813 4.120 0.002 0.000 0.248 135 V C 2.597 178.604 176.094 -0.146 0.000 1.053 135 V CA 3.488 65.749 62.300 -0.065 0.000 1.009 135 V CB -1.677 30.119 31.823 -0.044 0.000 0.636 135 V HN 0.418 nan 8.190 nan 0.000 0.445 136 T N -0.027 114.372 114.554 -0.259 0.000 2.607 136 T HA -0.199 4.152 4.350 0.002 0.000 0.267 136 T C 1.895 176.331 174.700 -0.441 0.000 1.049 136 T CA 2.240 64.026 62.100 -0.523 0.000 1.162 136 T CB -0.425 67.711 68.868 -1.219 0.000 0.863 136 T HN 0.571 nan 8.240 nan 0.000 0.424 137 I N 1.451 121.813 120.570 -0.347 0.000 2.300 137 I HA -0.258 3.913 4.170 0.002 0.000 0.252 137 I C 1.944 178.002 176.117 -0.097 0.000 1.119 137 I CA 1.269 62.471 61.300 -0.164 0.000 1.384 137 I CB -0.391 37.603 38.000 -0.010 0.000 1.062 137 I HN 0.239 nan 8.210 nan 0.000 0.426 138 N N 0.423 119.071 118.700 -0.087 0.000 2.446 138 N HA -0.088 4.653 4.740 0.002 0.000 0.179 138 N C 2.061 177.541 175.510 -0.051 0.000 1.054 138 N CA 1.093 54.116 53.050 -0.046 0.000 0.905 138 N CB -0.428 38.042 38.487 -0.029 0.000 0.973 138 N HN 0.473 nan 8.380 nan 0.000 0.448 139 Q N 0.562 120.304 119.800 -0.096 0.000 2.050 139 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 139 Q C 2.377 178.356 176.000 -0.035 0.000 0.980 139 Q CA 1.554 57.307 55.803 -0.082 0.000 0.840 139 Q CB -1.309 27.345 28.738 -0.141 0.000 0.898 139 Q HN 0.267 nan 8.270 nan 0.000 0.424 140 L N 1.275 122.470 121.223 -0.047 0.000 2.189 140 L HA -0.155 4.186 4.340 0.002 0.000 0.214 140 L C 1.739 178.692 176.870 0.138 0.000 1.097 140 L CA 1.803 56.681 54.840 0.064 0.000 0.764 140 L CB -1.054 41.009 42.059 0.006 0.000 0.900 140 L HN 0.668 nan 8.230 nan 0.000 0.436 141 D N -0.807 119.632 120.400 0.064 0.000 2.349 141 D HA 0.128 4.769 4.640 0.002 0.000 0.224 141 D C 1.194 177.516 176.300 0.036 0.000 1.029 141 D CA 0.509 54.544 54.000 0.059 0.000 0.879 141 D CB -0.050 40.767 40.800 0.028 0.000 0.906 141 D HN 0.477 nan 8.370 nan 0.000 0.528 142 G N -0.744 108.076 108.800 0.033 0.000 2.616 142 G HA2 0.497 4.458 3.960 0.002 0.000 0.268 142 G HA3 0.497 4.458 3.960 0.002 0.000 0.268 142 G C 0.135 175.040 174.900 0.007 0.000 1.213 142 G CA 0.081 45.189 45.100 0.013 0.000 0.926 142 G HN 0.188 nan 8.290 nan 0.000 0.523 143 T N -1.812 112.739 114.554 -0.005 0.000 2.823 143 T HA 0.638 4.989 4.350 0.002 0.000 0.279 143 T C 0.951 175.641 174.700 -0.016 0.000 0.998 143 T CA 0.282 62.371 62.100 -0.017 0.000 0.994 143 T CB 0.995 69.852 68.868 -0.018 0.000 0.960 143 T HN 2.085 nan 8.240 nan 0.000 0.448 144 G N -0.676 108.109 108.800 -0.026 0.000 2.142 144 G HA2 0.275 4.236 3.960 0.002 0.000 0.225 144 G HA3 0.275 4.236 3.960 0.002 0.000 0.225 144 G C 0.326 175.221 174.900 -0.008 0.000 1.015 144 G CA 0.081 45.169 45.100 -0.019 0.000 0.716 144 G HN 2.008 nan 8.290 nan 0.000 0.508 145 L N -0.868 120.353 121.223 -0.004 0.000 2.380 145 L HA 0.923 5.264 4.340 0.002 0.000 0.273 145 L C 1.147 178.032 176.870 0.026 0.000 1.138 145 L CA -0.154 54.703 54.840 0.028 0.000 0.832 145 L CB 0.216 42.322 42.059 0.078 0.000 1.124 145 L HN 1.719 nan 8.230 nan 0.000 0.454 146 V N 3.044 122.982 119.914 0.040 0.000 2.498 146 V HA 0.615 4.736 4.120 0.002 0.000 0.279 146 V C 0.368 176.497 176.094 0.058 0.000 1.048 146 V CA -0.591 61.730 62.300 0.036 0.000 0.967 146 V CB 1.140 32.982 31.823 0.032 0.000 0.988 146 V HN 0.843 nan 8.190 nan 0.000 0.473 147 V N 4.698 124.639 119.914 0.046 0.000 2.398 147 V HA 0.695 4.816 4.120 0.002 0.000 0.286 147 V C 0.342 176.467 176.094 0.051 0.000 1.026 147 V CA 0.187 62.525 62.300 0.063 0.000 0.868 147 V CB 0.958 32.812 31.823 0.051 0.000 0.982 147 V HN 1.218 nan 8.190 nan 0.000 0.443 148 D N 2.602 123.039 120.400 0.060 0.000 2.616 148 D HA 0.589 5.230 4.640 0.002 0.000 0.260 148 D C 0.631 176.961 176.300 0.050 0.000 1.158 148 D CA -0.191 53.838 54.000 0.049 0.000 1.085 148 D CB 0.924 41.754 40.800 0.049 0.000 1.222 148 D HN 0.603 nan 8.370 nan 0.000 0.626 149 E N -0.540 119.686 120.200 0.043 0.000 2.086 149 E HA 0.160 4.512 4.350 0.002 0.000 0.190 149 E C 0.844 177.473 176.600 0.049 0.000 0.975 149 E CA 0.970 57.395 56.400 0.041 0.000 0.813 149 E CB 0.321 30.041 29.700 0.033 0.000 0.768 149 E HN 0.484 nan 8.360 nan 0.000 0.457 166 W N 2.906 124.225 121.300 0.031 0.000 2.513 166 W HA 0.401 5.062 4.660 0.002 0.000 0.339 166 W C 1.002 177.548 176.519 0.046 0.000 1.257 166 W CA 0.706 58.071 57.345 0.033 0.000 1.280 166 W CB 0.289 29.767 29.460 0.029 0.000 1.214 166 W HN 0.749 nan 8.180 nan 0.000 0.567 167 G N 2.611 111.648 108.800 0.395 0.000 2.568 167 G HA2 0.331 4.292 3.960 0.002 0.000 0.313 167 G HA3 0.331 4.292 3.960 0.002 0.000 0.313 167 G C -1.965 173.100 174.900 0.274 0.000 1.227 167 G CA -1.086 44.171 45.100 0.262 0.000 0.979 167 G HN 0.320 nan 8.290 nan 0.000 0.486 168 Y N 1.902 122.262 120.300 0.100 0.000 2.677 168 Y HA 0.230 4.781 4.550 0.002 0.000 0.335 168 Y C -1.281 174.662 175.900 0.072 0.000 1.162 168 Y CA -1.912 56.229 58.100 0.068 0.000 1.483 168 Y CB 1.192 39.677 38.460 0.042 0.000 1.209 168 Y HN 0.262 nan 8.280 nan 0.000 0.528 169 P HA -0.204 nan 4.420 nan 0.000 0.216 169 P C 0.794 177.881 177.300 -0.355 0.000 1.153 169 P CA 2.480 65.428 63.100 -0.252 0.000 0.858 169 P CB 0.096 31.662 31.700 -0.223 0.000 0.789 170 A N -0.566 121.806 122.820 -0.747 0.000 2.252 170 A HA 0.116 4.437 4.320 0.002 0.000 0.207 170 A C 1.121 178.594 177.584 -0.185 0.000 1.194 170 A CA 0.258 52.026 52.037 -0.449 0.000 0.809 170 A CB -1.217 17.510 19.000 -0.454 0.000 0.814 170 A HN 0.331 nan 8.150 nan 0.000 0.482 171 S N -0.210 115.434 115.700 -0.092 0.000 2.632 171 S HA 0.421 4.892 4.470 0.002 0.000 0.267 171 S C -0.234 174.413 174.600 0.078 0.000 1.276 171 S CA -0.475 57.792 58.200 0.112 0.000 0.998 171 S CB 0.737 64.057 63.200 0.200 0.000 0.953 171 S HN 0.324 nan 8.310 nan 0.000 0.547 172 K N 2.254 122.714 120.400 0.100 0.000 2.234 172 K HA 0.294 4.615 4.320 0.002 0.000 0.277 172 K C 0.222 176.885 176.600 0.106 0.000 1.038 172 K CA -0.450 55.907 56.287 0.116 0.000 0.888 172 K CB 1.179 33.757 32.500 0.131 0.000 1.091 172 K HN 0.872 nan 8.250 nan 0.000 0.467 173 T N -0.886 113.725 114.554 0.095 0.000 2.855 173 T HA -0.062 4.289 4.350 0.002 0.000 0.322 173 T C 1.469 176.219 174.700 0.083 0.000 1.088 173 T CA -0.642 61.502 62.100 0.073 0.000 1.104 173 T CB 0.794 69.692 68.868 0.050 0.000 0.996 173 T HN 0.362 nan 8.240 nan 0.000 0.549 174 L N 1.939 123.202 121.223 0.066 0.000 1.989 174 L HA -0.040 4.302 4.340 0.002 0.000 0.211 174 L C 3.050 179.963 176.870 0.072 0.000 1.071 174 L CA 2.595 57.477 54.840 0.069 0.000 0.749 174 L CB -2.170 39.921 42.059 0.053 0.000 0.890 174 L HN 1.122 nan 8.230 nan 0.000 0.431 175 A N -0.613 122.236 122.820 0.048 0.000 1.896 175 A HA -0.384 3.938 4.320 0.002 0.000 0.220 175 A C 2.268 179.869 177.584 0.028 0.000 1.206 175 A CA 2.536 54.590 52.037 0.029 0.000 0.647 175 A CB -1.114 17.890 19.000 0.006 0.000 0.828 175 A HN 0.843 nan 8.150 nan 0.000 0.455 176 E N -0.351 119.880 120.200 0.051 0.000 2.038 176 E HA -0.256 4.095 4.350 0.002 0.000 0.195 176 E C 2.353 179.085 176.600 0.220 0.000 1.000 176 E CA 2.342 58.792 56.400 0.084 0.000 0.803 176 E CB -0.310 29.493 29.700 0.172 0.000 0.750 176 E HN 0.555 nan 8.360 nan 0.000 0.448 177 K N 0.572 121.119 120.400 0.245 0.000 2.032 177 K HA -0.088 4.233 4.320 0.002 0.000 0.209 177 K C 2.184 178.926 176.600 0.236 0.000 1.048 177 K CA 1.774 58.227 56.287 0.277 0.000 0.927 177 K CB -1.336 31.262 32.500 0.164 0.000 0.712 177 K HN 0.377 nan 8.250 nan 0.000 0.441 178 A N 0.992 123.899 122.820 0.146 0.000 1.877 178 A HA 0.221 4.542 4.320 0.002 0.000 0.216 178 A C 2.822 180.476 177.584 0.117 0.000 1.186 178 A CA 2.302 54.411 52.037 0.121 0.000 0.620 178 A CB -0.988 18.059 19.000 0.077 0.000 0.822 178 A HN 1.006 nan 8.150 nan 0.000 0.443 179 A N -1.154 121.681 122.820 0.025 0.000 1.892 179 A HA -0.228 4.093 4.320 0.002 0.000 0.218 179 A C 2.027 179.595 177.584 -0.027 0.000 1.188 179 A CA 1.588 53.569 52.037 -0.093 0.000 0.631 179 A CB -1.071 17.769 19.000 -0.267 0.000 0.822 179 A HN 0.766 nan 8.150 nan 0.000 0.447 180 W N -0.148 121.201 121.300 0.082 0.000 2.355 180 W HA -0.117 4.544 4.660 0.002 0.000 0.309 180 W C 2.908 179.489 176.519 0.103 0.000 1.206 180 W CA 2.259 59.653 57.345 0.081 0.000 1.284 180 W CB -0.176 29.316 29.460 0.053 0.000 1.145 180 W HN 0.416 nan 8.180 nan 0.000 0.502 181 K N 0.515 121.115 120.400 0.334 0.000 1.978 181 K HA -0.224 4.097 4.320 0.002 0.000 0.214 181 K C 1.608 178.339 176.600 0.217 0.000 1.049 181 K CA 1.659 58.083 56.287 0.229 0.000 0.939 181 K CB -1.763 30.843 32.500 0.177 0.000 0.721 181 K HN 0.299 nan 8.250 nan 0.000 0.441 182 F N 1.223 121.216 119.950 0.072 0.000 2.024 182 F HA -0.260 4.269 4.527 0.002 0.000 0.296 182 F C 2.694 178.519 175.800 0.042 0.000 1.137 182 F CA 2.771 60.796 58.000 0.041 0.000 1.200 182 F CB -0.687 38.324 39.000 0.018 0.000 0.954 182 F HN 0.370 nan 8.300 nan 0.000 0.497 183 A N 0.071 123.188 122.820 0.496 0.000 1.906 183 A HA -0.402 3.919 4.320 0.002 0.000 0.222 183 A C 2.088 179.770 177.584 0.164 0.000 1.282 183 A CA 3.646 55.864 52.037 0.300 0.000 0.675 183 A CB -1.953 17.154 19.000 0.178 0.000 0.838 183 A HN 0.650 nan 8.150 nan 0.000 0.469 184 E N -1.502 118.804 120.200 0.176 0.000 2.058 184 E HA -0.170 4.182 4.350 0.002 0.000 0.194 184 E C 2.102 178.721 176.600 0.032 0.000 0.997 184 E CA 2.958 59.429 56.400 0.118 0.000 0.801 184 E CB -1.548 28.233 29.700 0.134 0.000 0.746 184 E HN 1.052 nan 8.360 nan 0.000 0.450 185 E N 0.158 120.346 120.200 -0.020 0.000 2.110 185 E HA -0.132 4.219 4.350 0.002 0.000 0.193 185 E C 1.757 178.260 176.600 -0.162 0.000 0.988 185 E CA 1.302 57.640 56.400 -0.103 0.000 0.804 185 E CB -0.780 28.826 29.700 -0.157 0.000 0.745 185 E HN 0.590 nan 8.360 nan 0.000 0.458 186 N N -0.040 118.522 118.700 -0.230 0.000 2.321 186 N HA 0.340 5.082 4.740 0.002 0.000 0.242 186 N C 0.878 176.358 175.510 -0.050 0.000 1.141 186 N CA 0.780 53.706 53.050 -0.208 0.000 0.864 186 N CB -0.265 37.972 38.487 -0.416 0.000 1.100 186 N HN 1.053 nan 8.380 nan 0.000 0.510 187 N N 0.268 118.962 118.700 -0.011 0.000 2.644 187 N HA -0.236 4.505 4.740 0.002 0.000 0.248 187 N C 0.240 175.782 175.510 0.055 0.000 1.150 187 N CA 1.424 54.491 53.050 0.027 0.000 0.727 187 N CB -2.222 36.273 38.487 0.013 0.000 1.091 187 N HN 0.626 nan 8.380 nan 0.000 0.556 188 I N -0.710 119.911 120.570 0.084 0.000 2.938 188 I HA 0.203 4.374 4.170 0.002 0.000 0.285 188 I C 0.504 176.673 176.117 0.086 0.000 1.182 188 I CA -0.072 61.286 61.300 0.098 0.000 1.388 188 I CB 0.887 38.977 38.000 0.150 0.000 1.390 188 I HN 0.399 nan 8.210 nan 0.000 0.600 189 D N 4.620 125.060 120.400 0.067 0.000 2.443 189 D HA 0.406 5.048 4.640 0.002 0.000 0.221 189 D C -1.022 175.296 176.300 0.031 0.000 1.097 189 D CA -0.377 53.664 54.000 0.069 0.000 0.865 189 D CB 0.679 41.522 40.800 0.071 0.000 1.034 189 D HN 0.235 nan 8.370 nan 0.000 0.511 190 L N 4.348 125.582 121.223 0.019 0.000 2.331 190 L HA 0.706 5.047 4.340 0.002 0.000 0.275 190 L C -1.293 175.542 176.870 -0.059 0.000 1.022 190 L CA -0.510 54.258 54.840 -0.121 0.000 0.812 190 L CB 1.338 43.197 42.059 -0.333 0.000 1.257 190 L HN 0.455 nan 8.230 nan 0.000 0.435 191 I N 2.273 122.786 120.570 -0.095 0.000 2.752 191 I HA 0.451 4.622 4.170 0.002 0.000 0.295 191 I C -0.820 175.302 176.117 0.007 0.000 1.219 191 I CA -0.430 60.924 61.300 0.090 0.000 1.030 191 I CB 2.712 40.810 38.000 0.163 0.000 1.259 191 I HN 0.758 nan 8.210 nan 0.000 0.423 192 T N 2.313 116.963 114.554 0.159 0.000 2.912 192 T HA 0.763 5.114 4.350 0.002 0.000 0.288 192 T C -0.761 174.028 174.700 0.147 0.000 1.030 192 T CA -0.812 61.347 62.100 0.098 0.000 1.020 192 T CB 2.206 71.162 68.868 0.146 0.000 1.056 192 T HN 0.177 nan 8.240 nan 0.000 0.480 193 V N 2.812 122.740 119.914 0.023 0.000 2.487 193 V HA 0.434 4.555 4.120 0.002 0.000 0.298 193 V C -0.742 175.337 176.094 -0.025 0.000 1.028 193 V CA -0.947 61.299 62.300 -0.089 0.000 0.860 193 V CB 1.537 33.028 31.823 -0.554 0.000 0.991 193 V HN 0.803 nan 8.190 nan 0.000 0.427 194 I N 7.842 128.413 120.570 0.003 0.000 2.388 194 I HA 0.412 4.583 4.170 0.002 0.000 0.281 194 I C -2.204 173.914 176.117 0.003 0.000 1.046 194 I CA -2.316 58.995 61.300 0.018 0.000 1.187 194 I CB 1.094 39.107 38.000 0.022 0.000 1.351 194 I HN 0.399 nan 8.210 nan 0.000 0.472 195 P HA 0.486 nan 4.420 nan 0.000 0.310 195 P C 0.252 177.571 177.300 0.033 0.000 1.309 195 P CA 0.111 63.227 63.100 0.026 0.000 0.769 195 P CB 1.785 33.512 31.700 0.046 0.000 1.327 196 T N -2.769 111.809 114.554 0.040 0.000 3.216 196 T HA 0.279 4.630 4.350 0.002 0.000 0.167 196 T C -0.004 174.740 174.700 0.072 0.000 0.905 196 T CA 0.008 62.135 62.100 0.044 0.000 1.042 196 T CB -0.706 68.166 68.868 0.006 0.000 1.787 196 T HN 0.157 nan 8.240 nan 0.000 0.355 197 L N 1.964 123.214 121.223 0.046 0.000 2.295 197 L HA 0.706 5.047 4.340 0.002 0.000 0.285 197 L C -0.881 176.012 176.870 0.039 0.000 1.035 197 L CA -0.933 53.935 54.840 0.047 0.000 0.806 197 L CB 0.925 42.992 42.059 0.013 0.000 1.214 197 L HN 0.607 nan 8.230 nan 0.000 0.426 198 M N 4.127 123.771 119.600 0.073 0.000 2.253 198 M HA 0.708 5.189 4.480 0.002 0.000 0.314 198 M C -0.439 175.897 176.300 0.061 0.000 1.019 198 M CA -0.301 55.056 55.300 0.096 0.000 0.932 198 M CB 1.948 34.678 32.600 0.217 0.000 1.606 198 M HN 0.759 nan 8.290 nan 0.000 0.430 199 A N 2.071 124.835 122.820 -0.094 0.000 2.539 199 A HA 1.065 5.386 4.320 0.002 0.000 0.272 199 A C 0.263 177.554 177.584 -0.489 0.000 1.286 199 A CA 0.072 51.964 52.037 -0.242 0.000 0.792 199 A CB 1.015 19.784 19.000 -0.384 0.000 1.355 199 A HN 1.019 nan 8.150 nan 0.000 0.472 200 G N -1.528 106.916 108.800 -0.592 0.000 2.344 200 G HA2 0.371 4.332 3.960 0.002 0.000 0.215 200 G HA3 0.371 4.332 3.960 0.002 0.000 0.215 200 G C 0.005 174.666 174.900 -0.398 0.000 1.293 200 G CA 0.738 45.315 45.100 -0.871 0.000 1.305 200 G HN 2.317 nan 8.290 nan 0.000 0.484 201 S N -1.265 114.204 115.700 -0.385 0.000 2.615 201 S HA 0.798 5.269 4.470 0.002 0.000 0.269 201 S C -0.860 173.456 174.600 -0.472 0.000 1.161 201 S CA 0.375 58.143 58.200 -0.720 0.000 0.817 201 S CB 1.745 64.690 63.200 -0.425 0.000 1.131 201 S HN 1.885 nan 8.310 nan 0.000 0.467 202 S N -0.028 115.253 115.700 -0.698 0.000 2.548 202 S HA 0.517 4.988 4.470 0.002 0.000 0.276 202 S C 0.156 174.723 174.600 -0.056 0.000 1.129 202 S CA -0.737 57.381 58.200 -0.137 0.000 0.931 202 S CB 0.805 64.033 63.200 0.047 0.000 1.068 202 S HN 0.547 nan 8.310 nan 0.000 0.480 203 L N 3.384 124.590 121.223 -0.030 0.000 2.127 203 L HA 0.030 4.371 4.340 0.002 0.000 0.211 203 L C 1.908 178.696 176.870 -0.137 0.000 1.089 203 L CA 1.642 56.462 54.840 -0.034 0.000 0.757 203 L CB -1.540 40.500 42.059 -0.032 0.000 0.899 203 L HN 0.898 nan 8.230 nan 0.000 0.434 204 T N -3.809 110.587 114.554 -0.262 0.000 2.900 204 T HA 0.105 4.456 4.350 0.002 0.000 0.307 204 T C 1.456 176.113 174.700 -0.072 0.000 1.065 204 T CA 0.117 61.980 62.100 -0.395 0.000 1.105 204 T CB 0.944 69.648 68.868 -0.273 0.000 0.979 204 T HN 0.152 nan 8.240 nan 0.000 0.544 205 S N 1.332 117.031 115.700 -0.001 0.000 2.348 205 S HA -0.052 4.419 4.470 0.002 0.000 0.221 205 S C 0.915 175.531 174.600 0.028 0.000 1.033 205 S CA 0.761 58.993 58.200 0.054 0.000 1.010 205 S CB -0.442 62.807 63.200 0.082 0.000 0.891 205 S HN 0.897 nan 8.310 nan 0.000 0.442 206 D N 1.039 121.447 120.400 0.014 0.000 2.354 206 D HA 0.320 4.961 4.640 0.002 0.000 0.247 206 D C -0.260 176.039 176.300 -0.002 0.000 1.138 206 D CA -0.248 53.747 54.000 -0.008 0.000 0.958 206 D CB 1.066 41.859 40.800 -0.011 0.000 1.144 206 D HN -0.067 nan 8.370 nan 0.000 0.458 207 V N 2.644 122.544 119.914 -0.024 0.000 2.732 207 V HA 0.297 4.418 4.120 0.002 0.000 0.297 207 V C -1.945 174.107 176.094 -0.068 0.000 1.060 207 V CA -1.194 61.107 62.300 0.002 0.000 1.038 207 V CB 0.873 32.669 31.823 -0.043 0.000 1.003 207 V HN 0.540 nan 8.190 nan 0.000 0.481 208 P HA 0.335 nan 4.420 nan 0.000 0.292 208 P C 0.715 177.930 177.300 -0.141 0.000 1.287 208 P CA -0.375 62.563 63.100 -0.268 0.000 0.800 208 P CB 1.266 32.518 31.700 -0.748 0.000 0.945 209 S N 1.937 117.592 115.700 -0.076 0.000 2.406 209 S HA -0.303 4.168 4.470 0.002 0.000 0.242 209 S C 1.960 176.547 174.600 -0.022 0.000 1.079 209 S CA 2.377 60.566 58.200 -0.018 0.000 1.133 209 S CB -1.399 61.799 63.200 -0.004 0.000 1.005 209 S HN 0.733 nan 8.310 nan 0.000 0.443 210 S N 1.840 117.498 115.700 -0.071 0.000 2.400 210 S HA -0.075 4.396 4.470 0.002 0.000 0.232 210 S C 1.780 176.347 174.600 -0.055 0.000 1.025 210 S CA 1.292 59.469 58.200 -0.039 0.000 0.993 210 S CB -0.762 62.431 63.200 -0.013 0.000 0.808 210 S HN 0.580 nan 8.310 nan 0.000 0.478 211 I N 1.702 122.210 120.570 -0.103 0.000 2.277 211 I HA 0.042 4.213 4.170 0.002 0.000 0.243 211 I C 3.022 179.122 176.117 -0.027 0.000 1.094 211 I CA 0.980 62.230 61.300 -0.084 0.000 1.393 211 I CB -1.521 36.463 38.000 -0.027 0.000 1.078 211 I HN 0.480 nan 8.210 nan 0.000 0.417 212 G N 1.877 110.755 108.800 0.130 0.000 2.503 212 G HA2 -0.296 3.665 3.960 0.002 0.000 0.221 212 G HA3 -0.296 3.665 3.960 0.002 0.000 0.221 212 G C 1.676 176.620 174.900 0.073 0.000 1.131 212 G CA 0.865 46.101 45.100 0.228 0.000 0.756 212 G HN 0.243 nan 8.290 nan 0.000 0.572 213 L N 1.399 122.641 121.223 0.033 0.000 2.027 213 L HA 0.220 4.561 4.340 0.002 0.000 0.206 213 L C 3.023 179.889 176.870 -0.007 0.000 1.074 213 L CA 2.159 57.003 54.840 0.007 0.000 0.745 213 L CB -1.050 41.024 42.059 0.025 0.000 0.898 213 L HN 0.237 nan 8.230 nan 0.000 0.433 214 A N -1.164 121.645 122.820 -0.019 0.000 2.019 214 A HA -0.154 4.168 4.320 0.002 0.000 0.219 214 A C 2.060 179.677 177.584 0.054 0.000 1.164 214 A CA 1.871 53.909 52.037 0.001 0.000 0.644 214 A CB -0.428 18.512 19.000 -0.099 0.000 0.805 214 A HN 0.492 nan 8.150 nan 0.000 0.449 215 M N 0.025 119.576 119.600 -0.082 0.000 2.382 215 M HA 0.013 4.495 4.480 0.002 0.000 0.247 215 M C 2.089 178.317 176.300 -0.120 0.000 1.104 215 M CA 1.134 56.324 55.300 -0.182 0.000 1.030 215 M CB -0.620 31.538 32.600 -0.737 0.000 1.424 215 M HN 0.625 nan 8.290 nan 0.000 0.486 216 S N 0.612 116.281 115.700 -0.051 0.000 2.400 216 S HA -0.130 4.342 4.470 0.002 0.000 0.232 216 S C 1.898 176.460 174.600 -0.064 0.000 1.025 216 S CA 0.947 59.130 58.200 -0.028 0.000 0.993 216 S CB -0.798 62.386 63.200 -0.026 0.000 0.808 216 S HN 0.494 nan 8.310 nan 0.000 0.478 217 L N -0.046 121.117 121.223 -0.100 0.000 2.083 217 L HA -0.059 4.283 4.340 0.002 0.000 0.209 217 L C 2.487 179.271 176.870 -0.143 0.000 1.083 217 L CA 1.424 56.185 54.840 -0.132 0.000 0.752 217 L CB -0.390 41.563 42.059 -0.177 0.000 0.899 217 L HN 0.348 nan 8.230 nan 0.000 0.433 218 I N -1.073 119.389 120.570 -0.180 0.000 2.339 218 I HA -0.198 3.973 4.170 0.002 0.000 0.245 218 I C 2.403 178.441 176.117 -0.131 0.000 1.096 218 I CA 1.119 62.307 61.300 -0.186 0.000 1.408 218 I CB -0.224 37.609 38.000 -0.277 0.000 1.092 218 I HN 0.142 nan 8.210 nan 0.000 0.423 219 T N 0.160 114.663 114.554 -0.085 0.000 2.778 219 T HA -0.137 4.214 4.350 0.002 0.000 0.269 219 T C 1.665 176.361 174.700 -0.006 0.000 1.050 219 T CA 1.270 63.368 62.100 -0.003 0.000 1.137 219 T CB -0.793 68.129 68.868 0.091 0.000 0.860 219 T HN 0.609 nan 8.240 nan 0.000 0.468 220 G N 1.949 110.738 108.800 -0.020 0.000 2.155 220 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 220 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 220 G C 0.130 175.037 174.900 0.011 0.000 0.983 220 G CA 0.142 45.236 45.100 -0.009 0.000 0.676 220 G HN 0.640 nan 8.290 nan 0.000 0.528 221 N N 1.143 119.860 118.700 0.027 0.000 2.406 221 N HA 0.416 5.157 4.740 0.002 0.000 0.274 221 N C 1.492 177.034 175.510 0.054 0.000 1.249 221 N CA 1.353 54.437 53.050 0.056 0.000 0.951 221 N CB 0.361 38.899 38.487 0.085 0.000 1.241 221 N HN 0.731 nan 8.380 nan 0.000 0.485 222 E N 4.537 124.775 120.200 0.063 0.000 2.049 222 E HA -0.256 4.095 4.350 0.002 0.000 0.198 222 E C 1.464 178.126 176.600 0.103 0.000 1.007 222 E CA 1.503 57.939 56.400 0.060 0.000 0.809 222 E CB -0.932 28.807 29.700 0.065 0.000 0.749 222 E HN 0.674 nan 8.360 nan 0.000 0.450 223 F N 1.120 121.072 119.950 0.004 0.000 2.091 223 F HA -0.127 4.401 4.527 0.002 0.000 0.299 223 F C 2.307 178.121 175.800 0.022 0.000 1.103 223 F CA 1.918 59.926 58.000 0.014 0.000 1.228 223 F CB -0.375 38.634 39.000 0.015 0.000 0.984 223 F HN 0.166 nan 8.300 nan 0.000 0.477 224 L N -0.040 121.110 121.223 -0.122 0.000 2.201 224 L HA -0.214 4.127 4.340 0.002 0.000 0.212 224 L C 2.452 179.212 176.870 -0.184 0.000 1.105 224 L CA 0.957 55.657 54.840 -0.233 0.000 0.775 224 L CB -0.737 41.291 42.059 -0.053 0.000 0.913 224 L HN 0.244 nan 8.230 nan 0.000 0.440 225 I N -0.080 120.417 120.570 -0.122 0.000 2.202 225 I HA -0.266 3.905 4.170 0.002 0.000 0.242 225 I C 2.150 178.176 176.117 -0.153 0.000 1.091 225 I CA 1.155 62.378 61.300 -0.128 0.000 1.368 225 I CB -0.780 37.154 38.000 -0.110 0.000 1.058 225 I HN 0.352 nan 8.210 nan 0.000 0.410 226 N N 1.735 120.355 118.700 -0.133 0.000 2.069 226 N HA -0.145 4.596 4.740 0.002 0.000 0.191 226 N C 1.982 177.429 175.510 -0.106 0.000 1.031 226 N CA 1.709 54.699 53.050 -0.099 0.000 0.852 226 N CB -1.029 37.439 38.487 -0.032 0.000 1.018 226 N HN 0.440 nan 8.380 nan 0.000 0.423 227 G N 1.420 110.081 108.800 -0.231 0.000 2.553 227 G HA2 -0.328 3.633 3.960 0.002 0.000 0.218 227 G HA3 -0.328 3.633 3.960 0.002 0.000 0.218 227 G C 1.581 176.491 174.900 0.015 0.000 1.195 227 G CA 1.276 46.290 45.100 -0.143 0.000 0.779 227 G HN 0.332 nan 8.290 nan 0.000 0.577 228 M N -0.071 119.490 119.600 -0.065 0.000 2.213 228 M HA 0.064 4.545 4.480 0.002 0.000 0.263 228 M C 2.499 178.727 176.300 -0.120 0.000 1.062 228 M CA 1.651 56.901 55.300 -0.084 0.000 1.105 228 M CB -0.062 32.481 32.600 -0.095 0.000 1.385 228 M HN 0.167 nan 8.290 nan 0.000 0.417 229 K N -0.282 120.049 120.400 -0.115 0.000 2.057 229 K HA -0.084 4.237 4.320 0.002 0.000 0.207 229 K C 1.937 178.578 176.600 0.069 0.000 1.049 229 K CA 1.471 57.719 56.287 -0.065 0.000 0.931 229 K CB -0.623 31.768 32.500 -0.181 0.000 0.714 229 K HN 0.573 nan 8.250 nan 0.000 0.440 230 G N 1.004 109.820 108.800 0.027 0.000 2.418 230 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 230 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 230 G C 1.425 176.111 174.900 -0.357 0.000 1.158 230 G CA 0.729 45.842 45.100 0.022 0.000 0.771 230 G HN 0.169 nan 8.290 nan 0.000 0.545 231 M N 0.092 119.314 119.600 -0.630 0.000 2.108 231 M HA -0.232 4.249 4.480 0.002 0.000 0.257 231 M C 2.657 178.483 176.300 -0.791 0.000 1.071 231 M CA 2.238 56.699 55.300 -1.397 0.000 1.093 231 M CB -0.197 31.883 32.600 -0.868 0.000 1.345 231 M HN 0.482 nan 8.290 nan 0.000 0.403 232 Q N -0.498 119.091 119.800 -0.351 0.000 2.083 232 Q HA -0.182 4.159 4.340 0.002 0.000 0.198 232 Q C 1.904 177.810 176.000 -0.156 0.000 0.969 232 Q CA 1.399 57.098 55.803 -0.173 0.000 0.838 232 Q CB 0.122 28.886 28.738 0.044 0.000 0.900 232 Q HN 0.423 nan 8.270 nan 0.000 0.436 233 M N -0.197 119.331 119.600 -0.120 0.000 2.123 233 M HA -0.073 4.408 4.480 0.002 0.000 0.263 233 M C 2.545 178.800 176.300 -0.074 0.000 1.069 233 M CA 1.269 56.514 55.300 -0.093 0.000 1.133 233 M CB -1.474 31.100 32.600 -0.043 0.000 1.356 233 M HN 0.408 nan 8.290 nan 0.000 0.415 234 L N -2.019 119.152 121.223 -0.088 0.000 2.179 234 L HA 0.076 4.417 4.340 0.002 0.000 0.208 234 L C 2.324 179.216 176.870 0.037 0.000 1.096 234 L CA 1.999 56.862 54.840 0.038 0.000 0.779 234 L CB -1.554 40.648 42.059 0.238 0.000 0.922 234 L HN 0.419 nan 8.230 nan 0.000 0.443 235 S N -1.179 114.434 115.700 -0.145 0.000 2.502 235 S HA 0.402 4.874 4.470 0.002 0.000 0.215 235 S C 1.676 176.233 174.600 -0.072 0.000 1.009 235 S CA 0.486 58.640 58.200 -0.077 0.000 0.908 235 S CB 0.279 63.361 63.200 -0.198 0.000 0.801 235 S HN 1.649 nan 8.310 nan 0.000 0.505 236 G N 2.403 111.133 108.800 -0.116 0.000 2.179 236 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 236 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 236 G C 0.065 174.916 174.900 -0.082 0.000 1.010 236 G CA 0.560 45.611 45.100 -0.080 0.000 0.736 236 G HN 1.155 nan 8.290 nan 0.000 0.513 237 S N -2.387 113.240 115.700 -0.122 0.000 2.537 237 S HA 0.609 5.081 4.470 0.002 0.000 0.271 237 S C -0.911 173.600 174.600 -0.148 0.000 1.148 237 S CA -0.258 57.876 58.200 -0.109 0.000 0.868 237 S CB 2.335 65.481 63.200 -0.090 0.000 1.115 237 S HN 1.142 nan 8.310 nan 0.000 0.461 238 V N 3.485 123.331 119.914 -0.114 0.000 2.277 238 V HA 0.602 4.723 4.120 0.002 0.000 0.269 238 V C 0.113 176.152 176.094 -0.091 0.000 1.036 238 V CA -0.222 62.011 62.300 -0.112 0.000 0.821 238 V CB 0.293 32.066 31.823 -0.083 0.000 1.052 238 V HN 0.989 nan 8.190 nan 0.000 0.462 239 S N 5.570 121.217 115.700 -0.089 0.000 2.482 239 S HA 0.886 5.357 4.470 0.002 0.000 0.303 239 S C -0.751 173.817 174.600 -0.053 0.000 1.091 239 S CA -0.672 57.483 58.200 -0.075 0.000 1.057 239 S CB 2.443 65.597 63.200 -0.076 0.000 1.031 239 S HN 0.530 nan 8.310 nan 0.000 0.485 240 I N 1.075 121.611 120.570 -0.056 0.000 2.994 240 I HA 0.851 5.023 4.170 0.002 0.000 0.306 240 I C -1.149 174.947 176.117 -0.035 0.000 1.195 240 I CA -0.754 60.521 61.300 -0.041 0.000 1.001 240 I CB 2.082 40.053 38.000 -0.050 0.000 1.244 240 I HN 1.081 nan 8.210 nan 0.000 0.437 241 A N 3.458 126.279 122.820 0.002 0.000 2.610 241 A HA 0.492 4.813 4.320 0.002 0.000 0.291 241 A C -1.869 175.778 177.584 0.106 0.000 1.086 241 A CA -0.499 51.586 52.037 0.080 0.000 0.677 241 A CB 1.293 20.372 19.000 0.133 0.000 1.278 241 A HN 0.751 nan 8.150 nan 0.000 0.414 242 H N 1.009 120.157 119.070 0.130 0.000 2.527 242 H HA 0.295 4.852 4.556 0.002 0.000 0.321 242 H C 1.270 176.643 175.328 0.073 0.000 1.087 242 H CA 0.945 57.042 56.048 0.081 0.000 1.337 242 H CB 1.978 31.818 29.762 0.130 0.000 1.440 242 H HN 0.527 nan 8.280 nan 0.000 0.490 243 V N 4.645 124.624 119.914 0.109 0.000 2.469 243 V HA -0.195 3.926 4.120 0.002 0.000 0.251 243 V C 2.074 178.213 176.094 0.074 0.000 1.064 243 V CA 2.563 64.839 62.300 -0.040 0.000 1.066 243 V CB -0.360 31.209 31.823 -0.423 0.000 0.667 243 V HN 0.847 nan 8.190 nan 0.000 0.461 244 E N -0.621 119.751 120.200 0.286 0.000 2.058 244 E HA -0.263 4.088 4.350 0.002 0.000 0.194 244 E C 1.959 178.684 176.600 0.208 0.000 0.997 244 E CA 1.744 58.255 56.400 0.185 0.000 0.801 244 E CB -0.124 29.684 29.700 0.180 0.000 0.746 244 E HN 0.677 nan 8.360 nan 0.000 0.450 245 D N -0.198 120.397 120.400 0.325 0.000 2.097 245 D HA -0.136 4.505 4.640 0.002 0.000 0.195 245 D C 2.065 178.448 176.300 0.138 0.000 0.989 245 D CA 0.851 55.041 54.000 0.317 0.000 0.827 245 D CB -0.151 40.947 40.800 0.495 0.000 0.966 245 D HN 0.082 nan 8.370 nan 0.000 0.456 246 V N 0.735 120.724 119.914 0.125 0.000 2.332 246 V HA -0.291 3.830 4.120 0.002 0.000 0.248 246 V C 2.711 178.862 176.094 0.094 0.000 1.055 246 V CA 1.307 63.627 62.300 0.033 0.000 1.038 246 V CB -0.432 31.428 31.823 0.062 0.000 0.651 246 V HN 0.298 nan 8.190 nan 0.000 0.450 247 C N -0.672 118.681 119.300 0.089 0.000 2.436 247 C HA -0.103 4.358 4.460 0.002 0.000 0.277 247 C C 2.893 177.920 174.990 0.061 0.000 1.241 247 C CA 0.545 59.597 59.018 0.055 0.000 1.721 247 C CB -1.144 26.556 27.740 -0.066 0.000 2.043 247 C HN 0.473 nan 8.230 nan 0.000 0.472 248 R N 1.259 121.812 120.500 0.089 0.000 2.112 248 R HA -0.172 4.170 4.340 0.002 0.000 0.242 248 R C 2.374 178.784 176.300 0.182 0.000 1.137 248 R CA 1.935 58.135 56.100 0.166 0.000 0.944 248 R CB -1.419 29.041 30.300 0.265 0.000 0.857 248 R HN 0.579 nan 8.270 nan 0.000 0.435 249 A N 0.612 123.383 122.820 -0.082 0.000 1.958 249 A HA -0.256 4.065 4.320 0.002 0.000 0.221 249 A C 1.969 179.392 177.584 -0.269 0.000 1.178 249 A CA 2.122 53.794 52.037 -0.608 0.000 0.642 249 A CB -0.822 17.584 19.000 -0.991 0.000 0.816 249 A HN 0.482 nan 8.150 nan 0.000 0.453 250 H N -0.757 118.235 119.070 -0.130 0.000 2.321 250 H HA -0.023 4.534 4.556 0.002 0.000 0.300 250 H C 1.977 177.352 175.328 0.080 0.000 1.087 250 H CA 1.995 58.033 56.048 -0.016 0.000 1.319 250 H CB -0.166 29.588 29.762 -0.014 0.000 1.379 250 H HN 0.495 nan 8.280 nan 0.000 0.501 251 I N -0.420 120.240 120.570 0.150 0.000 2.163 251 I HA -0.258 3.914 4.170 0.002 0.000 0.240 251 I C 2.113 178.276 176.117 0.076 0.000 1.081 251 I CA 1.185 62.532 61.300 0.078 0.000 1.353 251 I CB -0.326 37.659 38.000 -0.025 0.000 1.054 251 I HN 0.202 nan 8.210 nan 0.000 0.407 252 F N 1.909 121.842 119.950 -0.028 0.000 2.063 252 F HA -0.328 4.200 4.527 0.002 0.000 0.298 252 F C 2.536 178.269 175.800 -0.111 0.000 1.109 252 F CA 2.459 60.445 58.000 -0.024 0.000 1.212 252 F CB -0.412 38.634 39.000 0.078 0.000 0.973 252 F HN -0.001 nan 8.300 nan 0.000 0.480 253 V N -0.169 119.871 119.914 0.210 0.000 2.407 253 V HA -0.156 3.966 4.120 0.002 0.000 0.248 253 V C 2.364 178.348 176.094 -0.183 0.000 1.055 253 V CA 1.673 63.935 62.300 -0.063 0.000 1.049 253 V CB -1.882 29.769 31.823 -0.287 0.000 0.662 253 V HN 0.454 nan 8.190 nan 0.000 0.455 254 A N 0.254 122.931 122.820 -0.239 0.000 1.933 254 A HA -0.176 4.145 4.320 0.002 0.000 0.218 254 A C 2.171 179.425 177.584 -0.550 0.000 1.175 254 A CA 1.963 53.645 52.037 -0.592 0.000 0.628 254 A CB -0.539 17.994 19.000 -0.778 0.000 0.814 254 A HN 0.713 nan 8.150 nan 0.000 0.444 255 E N -0.669 119.369 120.200 -0.271 0.000 2.140 255 E HA -0.016 4.335 4.350 0.002 0.000 0.191 255 E C 0.611 177.129 176.600 -0.137 0.000 0.973 255 E CA 0.253 56.608 56.400 -0.075 0.000 0.829 255 E CB 0.082 29.778 29.700 -0.008 0.000 0.781 255 E HN 0.211 nan 8.360 nan 0.000 0.466 256 K N 1.153 121.368 120.400 -0.307 0.000 2.402 256 K HA 0.055 4.376 4.320 0.002 0.000 0.285 256 K C 0.821 177.360 176.600 -0.103 0.000 1.054 256 K CA 0.827 56.942 56.287 -0.287 0.000 1.001 256 K CB 0.520 32.746 32.500 -0.458 0.000 0.946 256 K HN 0.377 nan 8.250 nan 0.000 0.473 257 E N 1.641 121.815 120.200 -0.044 0.000 2.204 257 E HA -0.133 4.218 4.350 0.002 0.000 0.194 257 E C 1.749 178.367 176.600 0.029 0.000 0.989 257 E CA 1.719 58.127 56.400 0.014 0.000 0.824 257 E CB -0.463 29.250 29.700 0.022 0.000 0.756 257 E HN 0.876 nan 8.360 nan 0.000 0.477 258 S N -0.679 115.035 115.700 0.023 0.000 2.603 258 S HA 0.552 5.023 4.470 0.002 0.000 0.220 258 S C 1.240 175.902 174.600 0.104 0.000 0.967 258 S CA 0.311 58.545 58.200 0.057 0.000 0.920 258 S CB -0.095 63.137 63.200 0.053 0.000 0.773 258 S HN 0.837 nan 8.310 nan 0.000 0.529 259 A N 0.938 123.825 122.820 0.112 0.000 2.409 259 A HA 0.667 4.988 4.320 0.002 0.000 0.267 259 A C 0.389 178.123 177.584 0.250 0.000 1.127 259 A CA 0.245 52.418 52.037 0.226 0.000 0.795 259 A CB -0.199 18.877 19.000 0.126 0.000 1.061 259 A HN 0.821 nan 8.150 nan 0.000 0.502 260 S N 1.244 117.116 115.700 0.287 0.000 2.557 260 S HA 0.838 5.310 4.470 0.002 0.000 0.291 260 S C 0.430 175.110 174.600 0.132 0.000 1.116 260 S CA 0.199 58.519 58.200 0.201 0.000 0.992 260 S CB 1.009 64.275 63.200 0.110 0.000 1.028 260 S HN 2.612 nan 8.310 nan 0.000 0.484 261 G N 2.041 110.974 108.800 0.222 0.000 2.418 261 G HA2 -0.014 3.947 3.960 0.002 0.000 0.206 261 G HA3 -0.014 3.947 3.960 0.002 0.000 0.206 261 G C -0.751 174.284 174.900 0.225 0.000 1.202 261 G CA -0.683 44.491 45.100 0.123 0.000 1.061 261 G HN 0.953 nan 8.290 nan 0.000 0.563 262 R N -0.776 119.711 120.500 -0.022 0.000 2.536 262 R HA 0.651 4.992 4.340 0.002 0.000 0.279 262 R C -1.351 174.784 176.300 -0.275 0.000 1.001 262 R CA -0.473 55.665 56.100 0.063 0.000 1.027 262 R CB 1.168 31.516 30.300 0.079 0.000 1.096 262 R HN 0.459 nan 8.270 nan 0.000 0.502 263 Y N 0.587 120.901 120.300 0.023 0.000 2.373 263 Y HA 0.240 4.791 4.550 0.002 0.000 0.327 263 Y C -0.199 175.659 175.900 -0.070 0.000 1.036 263 Y CA -0.735 57.340 58.100 -0.042 0.000 1.265 263 Y CB 1.376 39.780 38.460 -0.093 0.000 1.108 263 Y HN 0.325 nan 8.280 nan 0.000 0.471 264 I N 2.401 122.996 120.570 0.043 0.000 2.517 264 I HA -0.000 4.171 4.170 0.002 0.000 0.285 264 I C 0.325 176.460 176.117 0.031 0.000 1.106 264 I CA -0.459 60.849 61.300 0.013 0.000 1.402 264 I CB 0.225 38.214 38.000 -0.019 0.000 1.399 264 I HN 0.860 nan 8.210 nan 0.000 0.535 265 C N 8.792 128.102 119.300 0.017 0.000 2.258 265 C HA 0.762 5.223 4.460 0.002 0.000 0.321 265 C C 0.137 175.184 174.990 0.096 0.000 1.168 265 C CA -0.757 58.302 59.018 0.068 0.000 1.531 265 C CB -1.417 26.294 27.740 -0.048 0.000 2.095 265 C HN 1.097 nan 8.230 nan 0.000 0.449 266 C N 4.611 123.950 119.300 0.064 0.000 2.686 266 C HA 0.843 5.304 4.460 0.002 0.000 0.318 266 C C 0.862 175.636 174.990 -0.360 0.000 1.160 266 C CA 0.137 59.112 59.018 -0.072 0.000 1.396 266 C CB 0.852 28.549 27.740 -0.072 0.000 1.924 266 C HN 0.964 nan 8.230 nan 0.000 0.471 267 A N 3.021 125.574 122.820 -0.445 0.000 1.871 267 A HA 0.712 5.033 4.320 0.002 0.000 0.211 267 A C 1.204 178.572 177.584 -0.360 0.000 1.207 267 A CA 1.066 52.680 52.037 -0.704 0.000 0.620 267 A CB -0.540 18.195 19.000 -0.441 0.000 0.860 267 A HN 2.006 nan 8.150 nan 0.000 0.450 268 A N -0.109 122.585 122.820 -0.209 0.000 2.355 268 A HA 0.665 4.986 4.320 0.002 0.000 0.324 268 A C -0.901 176.606 177.584 -0.128 0.000 1.117 268 A CA -0.702 51.243 52.037 -0.153 0.000 0.785 268 A CB 0.757 19.685 19.000 -0.121 0.000 1.254 268 A HN 0.297 nan 8.150 nan 0.000 0.453 269 N N 0.309 118.936 118.700 -0.122 0.000 2.296 269 N HA 0.711 5.452 4.740 0.002 0.000 0.294 269 N C -0.808 174.640 175.510 -0.103 0.000 1.033 269 N CA -0.010 52.979 53.050 -0.102 0.000 0.839 269 N CB 2.204 40.638 38.487 -0.089 0.000 1.395 269 N HN 0.800 nan 8.380 nan 0.000 0.479 270 T N -0.766 113.734 114.554 -0.091 0.000 2.649 270 T HA 0.530 4.881 4.350 0.002 0.000 0.305 270 T C -1.503 173.162 174.700 -0.059 0.000 1.409 270 T CA -0.376 61.671 62.100 -0.088 0.000 1.021 270 T CB 0.585 69.378 68.868 -0.124 0.000 1.726 270 T HN 0.483 nan 8.240 nan 0.000 0.475 271 S N -0.077 115.599 115.700 -0.039 0.000 2.595 271 S HA 0.617 5.088 4.470 0.002 0.000 0.281 271 S C 0.990 175.596 174.600 0.011 0.000 1.117 271 S CA -0.209 57.998 58.200 0.011 0.000 0.873 271 S CB 1.297 64.522 63.200 0.043 0.000 1.108 271 S HN 0.530 nan 8.310 nan 0.000 0.477 272 V N 2.096 122.037 119.914 0.046 0.000 2.343 272 V HA -0.016 4.106 4.120 0.002 0.000 0.247 272 V C -0.704 175.347 176.094 -0.072 0.000 1.051 272 V CA 1.747 64.007 62.300 -0.066 0.000 1.036 272 V CB -1.687 30.005 31.823 -0.218 0.000 0.654 272 V HN 0.769 nan 8.190 nan 0.000 0.451 273 P HA -0.158 nan 4.420 nan 0.000 0.211 273 P C 1.608 178.915 177.300 0.011 0.000 1.179 273 P CA 2.545 65.653 63.100 0.014 0.000 0.910 273 P CB -0.192 31.567 31.700 0.099 0.000 0.785 274 E N -0.355 119.859 120.200 0.023 0.000 2.333 274 E HA -0.156 4.195 4.350 0.002 0.000 0.198 274 E C 1.957 178.566 176.600 0.015 0.000 1.007 274 E CA 1.133 57.545 56.400 0.020 0.000 0.845 274 E CB -1.416 28.286 29.700 0.004 0.000 0.766 274 E HN 0.160 nan 8.360 nan 0.000 0.507 275 L N -0.137 121.074 121.223 -0.020 0.000 2.049 275 L HA 0.293 4.634 4.340 0.002 0.000 0.203 275 L C 2.838 179.718 176.870 0.016 0.000 1.074 275 L CA 1.964 56.782 54.840 -0.036 0.000 0.749 275 L CB -0.556 41.451 42.059 -0.086 0.000 0.907 275 L HN 0.280 nan 8.230 nan 0.000 0.439 276 A N -0.168 122.627 122.820 -0.041 0.000 1.933 276 A HA -0.197 4.124 4.320 0.002 0.000 0.218 276 A C 2.509 180.081 177.584 -0.020 0.000 1.175 276 A CA 2.445 54.444 52.037 -0.063 0.000 0.628 276 A CB -1.004 17.947 19.000 -0.081 0.000 0.814 276 A HN 0.443 nan 8.150 nan 0.000 0.444 277 K N -0.628 119.785 120.400 0.021 0.000 1.991 277 K HA -0.173 4.149 4.320 0.002 0.000 0.212 277 K C 1.968 178.605 176.600 0.061 0.000 1.049 277 K CA 1.832 58.142 56.287 0.038 0.000 0.932 277 K CB -1.502 31.031 32.500 0.055 0.000 0.717 277 K HN 0.677 nan 8.250 nan 0.000 0.441 278 F N 1.325 121.241 119.950 -0.056 0.000 2.120 278 F HA -0.118 4.410 4.527 0.002 0.000 0.300 278 F C 2.061 177.825 175.800 -0.060 0.000 1.095 278 F CA 1.744 59.718 58.000 -0.044 0.000 1.249 278 F CB -0.047 38.925 39.000 -0.046 0.000 0.995 278 F HN 0.122 nan 8.300 nan 0.000 0.480 279 L N -0.844 120.337 121.223 -0.070 0.000 2.093 279 L HA -0.186 4.155 4.340 0.002 0.000 0.208 279 L C 2.741 179.515 176.870 -0.160 0.000 1.085 279 L CA 1.320 55.979 54.840 -0.301 0.000 0.755 279 L CB -1.070 40.734 42.059 -0.424 0.000 0.904 279 L HN 0.212 nan 8.230 nan 0.000 0.435 280 S N 0.389 116.036 115.700 -0.088 0.000 2.356 280 S HA -0.200 4.271 4.470 0.002 0.000 0.223 280 S C 1.984 176.572 174.600 -0.021 0.000 1.032 280 S CA 1.911 60.094 58.200 -0.029 0.000 1.005 280 S CB -0.121 63.067 63.200 -0.021 0.000 0.867 280 S HN 0.448 nan 8.310 nan 0.000 0.449 281 K N 0.126 120.486 120.400 -0.066 0.000 2.546 281 K HA 0.400 4.721 4.320 0.002 0.000 0.198 281 K C 1.331 177.857 176.600 -0.122 0.000 1.028 281 K CA 0.702 56.942 56.287 -0.077 0.000 1.150 281 K CB -0.991 31.470 32.500 -0.066 0.000 0.876 281 K HN 0.521 nan 8.250 nan 0.000 0.508 282 R N -0.775 119.680 120.500 -0.075 0.000 2.555 282 R HA 0.359 4.700 4.340 0.002 0.000 0.312 282 R C -0.011 176.319 176.300 0.050 0.000 0.938 282 R CA 0.283 56.364 56.100 -0.032 0.000 1.112 282 R CB -0.259 29.979 30.300 -0.103 0.000 1.535 282 R HN 0.554 nan 8.270 nan 0.000 0.525 283 Y N 0.343 120.577 120.300 -0.109 0.000 2.584 283 Y HA 0.309 4.862 4.550 0.005 0.000 0.358 283 Y C -1.942 173.911 175.900 -0.078 0.000 1.028 283 Y CA -2.337 55.733 58.100 -0.049 0.000 1.148 283 Y CB 2.374 40.882 38.460 0.079 0.000 1.126 283 Y HN 0.074 nan 8.280 nan 0.000 0.658 284 P HA -0.234 nan 4.420 nan 0.000 0.218 284 P C 1.561 178.788 177.300 -0.122 0.000 1.149 284 P CA 1.457 64.522 63.100 -0.058 0.000 0.817 284 P CB 0.270 31.921 31.700 -0.082 0.000 0.785 285 Q N -1.207 118.431 119.800 -0.270 0.000 2.308 285 Q HA -0.178 4.163 4.340 0.002 0.000 0.209 285 Q C -0.141 175.488 176.000 -0.618 0.000 0.985 285 Q CA 1.509 56.988 55.803 -0.541 0.000 0.881 285 Q CB -0.951 27.266 28.738 -0.868 0.000 0.917 285 Q HN 0.303 nan 8.270 nan 0.000 0.443 286 Y N -0.547 119.799 120.300 0.076 0.000 2.545 286 Y HA 0.583 5.135 4.550 0.003 0.000 0.348 286 Y C 0.279 176.199 175.900 0.033 0.000 1.002 286 Y CA -1.144 56.993 58.100 0.063 0.000 1.039 286 Y CB 1.355 39.869 38.460 0.090 0.000 1.271 286 Y HN -0.093 nan 8.280 nan 0.000 0.467 287 K N 1.245 121.755 120.400 0.183 0.000 2.299 287 K HA 0.796 5.117 4.320 0.002 0.000 0.268 287 K C -0.758 175.872 176.600 0.051 0.000 1.075 287 K CA -0.132 56.206 56.287 0.085 0.000 0.936 287 K CB -0.029 32.506 32.500 0.059 0.000 1.228 287 K HN 0.959 nan 8.250 nan 0.000 0.454 288 V N 2.724 122.651 119.914 0.023 0.000 2.383 288 V HA 0.580 4.701 4.120 0.002 0.000 0.275 288 V C -2.183 173.893 176.094 -0.030 0.000 1.036 288 V CA -2.484 59.800 62.300 -0.027 0.000 0.889 288 V CB 0.883 32.664 31.823 -0.070 0.000 0.985 288 V HN 0.666 nan 8.190 nan 0.000 0.459 289 P HA 0.300 nan 4.420 nan 0.000 0.260 289 P C 0.696 177.972 177.300 -0.041 0.000 1.172 289 P CA 1.298 64.376 63.100 -0.037 0.000 0.760 289 P CB 0.447 32.116 31.700 -0.052 0.000 0.773 290 T N 0.046 114.584 114.554 -0.026 0.000 3.129 290 T HA 0.125 4.477 4.350 0.002 0.000 0.267 290 T C 0.101 174.794 174.700 -0.012 0.000 1.018 290 T CA 0.026 62.115 62.100 -0.019 0.000 0.903 290 T CB -0.027 68.835 68.868 -0.010 0.000 1.067 290 T HN 0.284 nan 8.240 nan 0.000 0.549 291 D N -0.774 119.617 120.400 -0.016 0.000 2.863 291 D HA 0.593 5.235 4.640 0.002 0.000 0.245 291 D C 0.043 176.337 176.300 -0.009 0.000 1.211 291 D CA -0.586 53.411 54.000 -0.005 0.000 0.888 291 D CB 0.686 41.487 40.800 0.001 0.000 1.483 291 D HN 0.039 nan 8.370 nan 0.000 0.533 292 F N 1.368 121.324 119.950 0.010 0.000 2.712 292 F HA 0.563 5.092 4.527 0.002 0.000 0.297 292 F C 1.671 177.513 175.800 0.070 0.000 1.114 292 F CA 0.818 58.833 58.000 0.024 0.000 1.305 292 F CB -0.424 38.605 39.000 0.049 0.000 1.086 292 F HN 0.738 nan 8.300 nan 0.000 0.599 293 G N 0.316 109.152 108.800 0.060 0.000 2.565 293 G HA2 -0.294 3.668 3.960 0.002 0.000 0.295 293 G HA3 -0.294 3.668 3.960 0.002 0.000 0.295 293 G C 0.972 175.919 174.900 0.078 0.000 1.165 293 G CA 1.868 47.002 45.100 0.057 0.000 0.977 293 G HN 1.514 nan 8.290 nan 0.000 0.546 294 D N 0.078 120.523 120.400 0.076 0.000 2.149 294 D HA 0.158 4.799 4.640 0.002 0.000 0.194 294 D C 1.512 177.853 176.300 0.069 0.000 1.001 294 D CA 1.620 55.654 54.000 0.058 0.000 0.849 294 D CB -0.204 40.624 40.800 0.047 0.000 0.939 294 D HN 0.966 nan 8.370 nan 0.000 0.449 295 F N 1.266 121.208 119.950 -0.013 0.000 2.579 295 F HA 0.289 4.817 4.527 0.002 0.000 0.397 295 F C -1.836 173.951 175.800 -0.023 0.000 1.027 295 F CA -1.840 56.149 58.000 -0.019 0.000 1.217 295 F CB 0.547 39.533 39.000 -0.022 0.000 0.986 295 F HN 0.010 nan 8.300 nan 0.000 0.551 296 P HA 0.053 nan 4.420 nan 0.000 0.267 296 P C -2.185 175.077 177.300 -0.063 0.000 1.205 296 P CA -0.860 62.082 63.100 -0.264 0.000 0.765 296 P CB 0.384 31.852 31.700 -0.387 0.000 0.828 297 P HA 0.001 nan 4.420 nan 0.000 0.224 297 P C 0.328 177.634 177.300 0.011 0.000 1.157 297 P CA 1.524 64.644 63.100 0.034 0.000 0.799 297 P CB 0.137 31.848 31.700 0.018 0.000 0.809 298 K N -0.260 120.125 120.400 -0.026 0.000 2.267 298 K HA 0.666 4.987 4.320 0.002 0.000 0.246 298 K C 0.010 176.578 176.600 -0.054 0.000 0.954 298 K CA -0.575 55.692 56.287 -0.033 0.000 0.824 298 K CB 0.802 33.282 32.500 -0.035 0.000 1.167 298 K HN -0.109 nan 8.250 nan 0.000 0.431 299 S N 0.547 116.218 115.700 -0.049 0.000 2.608 299 S HA 0.300 4.771 4.470 0.002 0.000 0.291 299 S C 1.085 175.652 174.600 -0.055 0.000 1.146 299 S CA -0.627 57.537 58.200 -0.061 0.000 1.043 299 S CB 1.650 64.816 63.200 -0.056 0.000 1.037 299 S HN 0.727 nan 8.310 nan 0.000 0.520 300 K N 0.329 120.695 120.400 -0.056 0.000 2.148 300 K HA -0.001 4.320 4.320 0.002 0.000 0.204 300 K C -0.347 176.240 176.600 -0.022 0.000 1.050 300 K CA 1.111 57.375 56.287 -0.040 0.000 0.942 300 K CB -0.021 32.458 32.500 -0.036 0.000 0.724 300 K HN 0.335 nan 8.250 nan 0.000 0.446 301 L N 0.814 122.025 121.223 -0.020 0.000 2.346 301 L HA 0.348 4.689 4.340 0.002 0.000 0.274 301 L C -0.754 176.101 176.870 -0.026 0.000 1.007 301 L CA -0.696 54.141 54.840 -0.005 0.000 0.818 301 L CB 1.991 44.063 42.059 0.022 0.000 1.284 301 L HN -0.177 nan 8.230 nan 0.000 0.424 302 I N 3.343 123.900 120.570 -0.022 0.000 2.378 302 I HA 0.489 4.661 4.170 0.002 0.000 0.291 302 I C 0.010 176.105 176.117 -0.037 0.000 0.992 302 I CA -0.799 60.480 61.300 -0.036 0.000 1.154 302 I CB 1.348 39.328 38.000 -0.033 0.000 1.315 302 I HN 0.298 nan 8.210 nan 0.000 0.448 303 I N 3.684 124.221 120.570 -0.054 0.000 2.307 303 I HA 0.363 4.534 4.170 0.002 0.000 0.289 303 I C 0.530 176.613 176.117 -0.055 0.000 1.021 303 I CA 0.106 61.370 61.300 -0.061 0.000 1.224 303 I CB 1.238 39.192 38.000 -0.077 0.000 1.376 303 I HN 0.686 nan 8.210 nan 0.000 0.470 304 S N 4.036 119.713 115.700 -0.038 0.000 2.437 304 S HA 0.350 4.822 4.470 0.002 0.000 0.305 304 S C 0.567 175.165 174.600 -0.003 0.000 1.109 304 S CA -0.398 57.788 58.200 -0.024 0.000 1.099 304 S CB 0.898 64.091 63.200 -0.013 0.000 1.004 304 S HN 0.564 nan 8.310 nan 0.000 0.475 305 S N 3.758 119.470 115.700 0.020 0.000 2.602 305 S HA 0.217 4.688 4.470 0.002 0.000 0.246 305 S C 1.709 176.374 174.600 0.108 0.000 1.009 305 S CA 0.182 58.434 58.200 0.086 0.000 1.052 305 S CB 0.095 63.407 63.200 0.187 0.000 0.778 305 S HN 0.876 nan 8.310 nan 0.000 0.455 306 E N 2.877 123.116 120.200 0.065 0.000 2.023 306 E HA -0.246 4.105 4.350 0.002 0.000 0.196 306 E C 1.726 178.374 176.600 0.080 0.000 1.003 306 E CA 1.899 58.339 56.400 0.067 0.000 0.809 306 E CB -0.812 28.910 29.700 0.038 0.000 0.755 306 E HN 0.617 nan 8.360 nan 0.000 0.449 307 K N -0.296 120.140 120.400 0.061 0.000 2.032 307 K HA -0.231 4.091 4.320 0.002 0.000 0.218 307 K C 2.259 178.960 176.600 0.168 0.000 1.054 307 K CA 2.120 58.451 56.287 0.073 0.000 0.941 307 K CB -0.567 31.925 32.500 -0.013 0.000 0.720 307 K HN 0.299 nan 8.250 nan 0.000 0.449 308 L N 0.859 122.199 121.223 0.196 0.000 1.951 308 L HA -0.233 4.109 4.340 0.002 0.000 0.222 308 L C 2.299 179.208 176.870 0.066 0.000 1.078 308 L CA 1.855 56.788 54.840 0.153 0.000 0.778 308 L CB -0.687 41.376 42.059 0.005 0.000 0.893 308 L HN 0.185 nan 8.230 nan 0.000 0.436 309 V N -0.013 119.967 119.914 0.110 0.000 2.380 309 V HA -0.363 3.758 4.120 0.002 0.000 0.251 309 V C 3.030 179.180 176.094 0.093 0.000 1.063 309 V CA 2.539 64.907 62.300 0.114 0.000 1.055 309 V CB -1.416 30.501 31.823 0.156 0.000 0.657 309 V HN 0.678 nan 8.190 nan 0.000 0.455 310 K N -0.225 120.237 120.400 0.102 0.000 2.103 310 K HA -0.238 4.083 4.320 0.002 0.000 0.207 310 K C 1.930 178.607 176.600 0.129 0.000 1.048 310 K CA 2.004 58.350 56.287 0.099 0.000 0.930 310 K CB -0.679 31.874 32.500 0.088 0.000 0.716 310 K HN 0.623 nan 8.250 nan 0.000 0.444 311 E N -1.879 118.424 120.200 0.172 0.000 2.481 311 E HA 0.175 4.526 4.350 0.002 0.000 0.195 311 E C 0.971 177.776 176.600 0.342 0.000 1.047 311 E CA 0.633 57.183 56.400 0.251 0.000 0.867 311 E CB 0.135 30.039 29.700 0.340 0.000 0.858 311 E HN 0.683 nan 8.360 nan 0.000 0.513 312 G N 0.025 108.944 108.800 0.199 0.000 2.227 312 G HA2 -0.237 3.724 3.960 0.002 0.000 0.168 312 G HA3 -0.237 3.724 3.960 0.002 0.000 0.168 312 G C -0.127 174.785 174.900 0.019 0.000 1.006 312 G CA -0.303 44.922 45.100 0.208 0.000 0.684 312 G HN 0.250 nan 8.290 nan 0.000 0.489 313 F N 2.475 122.066 119.950 -0.598 0.000 2.459 313 F HA 0.639 5.168 4.527 0.003 0.000 0.346 313 F C 0.575 176.142 175.800 -0.388 0.000 1.128 313 F CA 0.530 58.038 58.000 -0.819 0.000 1.268 313 F CB 1.516 39.847 39.000 -1.116 0.000 1.161 313 F HN 0.158 nan 8.300 nan 0.000 0.583 314 S N 5.532 120.655 115.700 -0.961 0.000 2.532 314 S HA 0.513 4.984 4.470 0.002 0.000 0.299 314 S C -1.023 173.086 174.600 -0.818 0.000 1.105 314 S CA -0.642 57.223 58.200 -0.559 0.000 1.018 314 S CB 0.272 63.285 63.200 -0.312 0.000 1.021 314 S HN 0.457 nan 8.310 nan 0.000 0.483 315 F N 3.720 123.515 119.950 -0.258 0.000 2.472 315 F HA 0.392 4.920 4.527 0.001 0.000 0.364 315 F C 1.683 177.334 175.800 -0.248 0.000 1.090 315 F CA 0.238 58.181 58.000 -0.096 0.000 1.188 315 F CB 0.843 39.897 39.000 0.091 0.000 1.105 315 F HN 0.854 nan 8.300 nan 0.000 0.536 316 K N 3.570 123.794 120.400 -0.292 0.000 2.025 316 K HA -0.090 4.231 4.320 0.002 0.000 0.207 316 K C 0.010 176.322 176.600 -0.480 0.000 1.049 316 K CA 1.381 57.321 56.287 -0.579 0.000 0.933 316 K CB -0.886 30.949 32.500 -1.109 0.000 0.714 316 K HN 0.585 nan 8.250 nan 0.000 0.438 317 Y N 0.201 120.555 120.300 0.090 0.000 2.335 317 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 317 Y C 1.152 177.124 175.900 0.119 0.000 0.987 317 Y CA -1.537 56.614 58.100 0.084 0.000 1.140 317 Y CB 1.299 39.787 38.460 0.047 0.000 1.173 317 Y HN 0.239 nan 8.280 nan 0.000 0.486 318 G N 0.930 109.862 108.800 0.220 0.000 2.543 318 G HA2 0.254 4.215 3.960 0.002 0.000 0.290 318 G HA3 0.254 4.215 3.960 0.002 0.000 0.290 318 G C 0.910 175.911 174.900 0.169 0.000 1.310 318 G CA -0.445 44.739 45.100 0.140 0.000 1.025 318 G HN 0.606 nan 8.290 nan 0.000 0.502 319 I N -0.302 120.336 120.570 0.113 0.000 2.264 319 I HA -0.107 4.065 4.170 0.002 0.000 0.248 319 I C 2.786 179.112 176.117 0.347 0.000 1.111 319 I CA 2.263 63.649 61.300 0.144 0.000 1.382 319 I CB -0.957 37.015 38.000 -0.047 0.000 1.060 319 I HN 0.743 nan 8.210 nan 0.000 0.418 320 E N 0.308 120.730 120.200 0.370 0.000 2.028 320 E HA -0.239 4.112 4.350 0.002 0.000 0.191 320 E C 2.077 178.884 176.600 0.345 0.000 0.988 320 E CA 1.821 58.481 56.400 0.435 0.000 0.799 320 E CB -0.406 29.487 29.700 0.322 0.000 0.755 320 E HN 0.682 nan 8.360 nan 0.000 0.447 321 E N 0.312 120.678 120.200 0.277 0.000 2.208 321 E HA -0.044 4.307 4.350 0.002 0.000 0.193 321 E C 1.935 178.667 176.600 0.220 0.000 0.988 321 E CA 0.515 57.066 56.400 0.252 0.000 0.828 321 E CB -0.079 29.805 29.700 0.307 0.000 0.763 321 E HN 0.266 nan 8.360 nan 0.000 0.478 322 I N -0.204 120.490 120.570 0.205 0.000 2.226 322 I HA -0.279 3.892 4.170 0.002 0.000 0.245 322 I C 1.655 177.704 176.117 -0.113 0.000 1.100 322 I CA 1.357 62.679 61.300 0.037 0.000 1.374 322 I CB -0.277 37.661 38.000 -0.104 0.000 1.057 322 I HN 0.160 nan 8.210 nan 0.000 0.413 323 Y N 1.341 121.740 120.300 0.164 0.000 2.314 323 Y HA -0.134 4.417 4.550 0.000 0.000 0.294 323 Y C 2.296 178.352 175.900 0.261 0.000 1.119 323 Y CA 0.902 59.099 58.100 0.161 0.000 1.179 323 Y CB -0.377 38.184 38.460 0.169 0.000 1.025 323 Y HN 0.190 nan 8.280 nan 0.000 0.541 324 D N 0.214 120.861 120.400 0.411 0.000 2.103 324 D HA -0.197 4.444 4.640 0.002 0.000 0.190 324 D C 1.980 178.409 176.300 0.215 0.000 0.997 324 D CA 1.505 55.680 54.000 0.291 0.000 0.833 324 D CB -0.439 40.473 40.800 0.186 0.000 0.961 324 D HN 0.298 nan 8.370 nan 0.000 0.447 325 E N 0.539 120.831 120.200 0.154 0.000 2.048 325 E HA -0.170 4.182 4.350 0.002 0.000 0.202 325 E C 2.261 178.924 176.600 0.105 0.000 1.021 325 E CA 1.173 57.639 56.400 0.110 0.000 0.825 325 E CB -0.255 29.501 29.700 0.094 0.000 0.756 325 E HN 0.124 nan 8.360 nan 0.000 0.454 326 S N 0.139 115.846 115.700 0.012 0.000 2.368 326 S HA -0.153 4.318 4.470 0.002 0.000 0.225 326 S C 2.292 176.945 174.600 0.089 0.000 1.030 326 S CA 1.199 59.382 58.200 -0.030 0.000 0.999 326 S CB -0.478 62.551 63.200 -0.285 0.000 0.844 326 S HN 0.380 nan 8.310 nan 0.000 0.459 327 V N 1.460 121.473 119.914 0.165 0.000 2.261 327 V HA -0.156 3.965 4.120 0.002 0.000 0.246 327 V C 2.384 178.635 176.094 0.261 0.000 1.047 327 V CA 2.848 65.287 62.300 0.233 0.000 1.015 327 V CB -1.686 30.409 31.823 0.454 0.000 0.642 327 V HN 0.551 nan 8.190 nan 0.000 0.446 328 E N -0.996 119.351 120.200 0.245 0.000 2.153 328 E HA -0.300 4.052 4.350 0.002 0.000 0.194 328 E C 2.073 178.812 176.600 0.232 0.000 0.988 328 E CA 1.393 57.919 56.400 0.210 0.000 0.811 328 E CB -0.932 28.871 29.700 0.171 0.000 0.746 328 E HN 1.015 nan 8.360 nan 0.000 0.466 329 Y N -0.330 120.057 120.300 0.145 0.000 2.163 329 Y HA -0.014 4.536 4.550 0.001 0.000 0.288 329 Y C 2.105 178.129 175.900 0.206 0.000 1.136 329 Y CA 1.705 59.895 58.100 0.150 0.000 1.147 329 Y CB -0.425 38.120 38.460 0.142 0.000 0.987 329 Y HN 0.195 nan 8.280 nan 0.000 0.509 330 F N 1.210 121.113 119.950 -0.078 0.000 2.069 330 F HA -0.182 4.346 4.527 0.002 0.000 0.298 330 F C 2.662 178.360 175.800 -0.169 0.000 1.113 330 F CA 2.464 60.348 58.000 -0.194 0.000 1.214 330 F CB -1.285 37.680 39.000 -0.059 0.000 0.978 330 F HN 0.138 nan 8.300 nan 0.000 0.474 331 K N 0.114 120.584 120.400 0.116 0.000 2.009 331 K HA -0.056 4.265 4.320 0.002 0.000 0.210 331 K C 2.325 178.912 176.600 -0.023 0.000 1.049 331 K CA 1.718 58.037 56.287 0.053 0.000 0.929 331 K CB -1.759 30.814 32.500 0.122 0.000 0.714 331 K HN 0.344 nan 8.250 nan 0.000 0.440 332 A N 1.229 124.040 122.820 -0.015 0.000 1.948 332 A HA -0.200 4.121 4.320 0.002 0.000 0.220 332 A C 2.221 179.716 177.584 -0.149 0.000 1.177 332 A CA 1.898 53.909 52.037 -0.043 0.000 0.636 332 A CB -0.262 18.750 19.000 0.020 0.000 0.815 332 A HN 0.427 nan 8.150 nan 0.000 0.449 333 K N -1.066 119.141 120.400 -0.321 0.000 2.442 333 K HA -0.049 4.272 4.320 0.002 0.000 0.198 333 K C 1.140 177.580 176.600 -0.268 0.000 1.044 333 K CA 0.792 56.834 56.287 -0.408 0.000 0.948 333 K CB -0.803 31.263 32.500 -0.723 0.000 0.762 333 K HN 0.907 nan 8.250 nan 0.000 0.472 334 G N 1.341 110.031 108.800 -0.184 0.000 2.272 334 G HA2 -0.219 3.742 3.960 0.002 0.000 0.280 334 G HA3 -0.219 3.742 3.960 0.002 0.000 0.280 334 G C -0.046 174.759 174.900 -0.159 0.000 1.067 334 G CA 0.016 45.040 45.100 -0.127 0.000 0.902 334 G HN 0.204 nan 8.290 nan 0.000 0.500 335 L N -0.835 120.265 121.223 -0.206 0.000 3.209 335 L HA 0.780 5.121 4.340 0.002 0.000 0.279 335 L C 0.826 177.641 176.870 -0.092 0.000 1.301 335 L CA 0.975 55.672 54.840 -0.238 0.000 1.004 335 L CB 0.419 42.134 42.059 -0.575 0.000 1.402 335 L HN 0.994 nan 8.230 nan 0.000 0.577 336 L N -2.688 118.514 121.223 -0.035 0.000 2.933 336 L HA 0.961 5.302 4.340 0.002 0.000 0.271 336 L C -0.192 176.720 176.870 0.070 0.000 1.071 336 L CA -0.287 54.554 54.840 0.002 0.000 0.938 336 L CB 0.860 42.917 42.059 -0.003 0.000 1.534 336 L HN -0.007 nan 8.230 nan 0.000 0.396 337 Q N 0.000 119.906 119.800 0.177 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 337 Q CA 0.000 55.934 55.803 0.219 0.000 1.022 337 Q CB 0.000 28.889 28.738 0.252 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481