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 3f8u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPAVIEcWFV EXXXXXXLAK RPGALLLRXX XXXPPPRPDL DPELYLSVHD DATA SEQUENCE PAGALQAAFR RYPRGAPAPH cEMSRFVPLP ASAKWASGLT PAQNCPRALD DATA SEQUENCE GAWLMVSISS PVLSLSSLLR PQPEPQQEPV LITMATVVLT VLTHTPAPRV DATA SEQUENCE RLGQDALLDL SFAYMPPTSE AAXXXXPGPP PFGLEWRRQH LGKGHLLLAA DATA SEQUENCE TPGLNGQMPA AQEGAVAFAA WDDDEPWGPW TGNGTFWLPR VQPFQEGTYL DATA SEQUENCE ATIHLPYLQG QVTLELAVYK PPKVSLMPAT LARAAPGEAP PELLcLVSHF DATA SEQUENCE YPSGGLEVEW ELRGGXXXXX QKAEGQRWLS ALRHHSDGSV SLSGHLQPPP DATA SEQUENCE VTTEQHGARY AcRIHHPSLP ASGRSAEVTL E 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.977 174.900 0.128 0.000 0.946 1 G CA 0.000 45.217 45.100 0.194 0.000 0.502 2 P HA 0.408 nan 4.420 nan 0.000 0.265 2 P C 0.639 177.918 177.300 -0.035 0.000 1.187 2 P CA 0.616 63.712 63.100 -0.006 0.000 0.766 2 P CB 1.291 32.914 31.700 -0.128 0.000 0.820 3 A N 2.640 125.438 122.820 -0.037 0.000 1.956 3 A HA 0.237 4.557 4.320 0.000 0.000 0.212 3 A C 0.788 178.336 177.584 -0.060 0.000 1.188 3 A CA 1.221 53.240 52.037 -0.030 0.000 0.675 3 A CB -0.280 18.714 19.000 -0.010 0.000 0.845 3 A HN 0.490 nan 8.150 nan 0.000 0.455 4 V N -3.036 116.827 119.914 -0.084 0.000 3.040 4 V HA 0.772 4.892 4.120 0.000 0.000 0.312 4 V C -1.082 174.908 176.094 -0.173 0.000 1.115 4 V CA -1.081 61.163 62.300 -0.094 0.000 0.998 4 V CB 1.828 33.628 31.823 -0.038 0.000 1.042 4 V HN 0.156 nan 8.190 nan 0.000 0.433 5 I N 1.555 122.008 120.570 -0.194 0.000 2.468 5 I HA 0.453 4.623 4.170 0.000 0.000 0.284 5 I C -0.480 175.526 176.117 -0.185 0.000 1.038 5 I CA -0.487 60.666 61.300 -0.245 0.000 1.083 5 I CB 1.782 39.554 38.000 -0.380 0.000 1.223 5 I HN 0.702 nan 8.210 nan 0.000 0.443 6 E N 4.171 124.257 120.200 -0.189 0.000 2.415 6 E HA 0.161 4.511 4.350 0.000 0.000 0.263 6 E C -1.014 175.438 176.600 -0.247 0.000 0.995 6 E CA 0.391 56.649 56.400 -0.235 0.000 0.915 6 E CB 0.870 30.419 29.700 -0.252 0.000 0.951 6 E HN 0.537 nan 8.360 nan 0.000 0.449 7 c N 4.567 122.999 118.600 -0.279 0.000 2.994 7 c HA 0.630 5.200 4.570 0.000 0.000 0.304 7 c C -1.441 172.517 174.090 -0.221 0.000 1.273 7 c CA -0.733 55.486 56.329 -0.182 0.000 1.537 7 c CB 0.557 43.046 42.510 -0.035 0.000 2.001 7 c HN 0.869 nan 8.230 nan 0.000 0.471 8 W N 2.732 124.079 121.300 0.079 0.000 2.529 8 W HA 0.538 5.198 4.660 0.000 0.000 0.321 8 W C -0.488 176.109 176.519 0.130 0.000 1.047 8 W CA -0.709 56.691 57.345 0.091 0.000 1.216 8 W CB 1.198 30.689 29.460 0.051 0.000 1.357 8 W HN 0.599 nan 8.180 nan 0.000 0.489 9 F N 5.788 125.927 119.950 0.315 0.000 2.410 9 F HA 0.609 5.136 4.527 -0.000 0.000 0.349 9 F C -0.171 175.727 175.800 0.163 0.000 1.117 9 F CA -0.946 57.169 58.000 0.191 0.000 1.104 9 F CB 0.429 39.514 39.000 0.143 0.000 1.122 9 F HN 0.127 nan 8.300 nan 0.000 0.483 10 V N 2.670 122.194 119.914 -0.649 0.000 3.113 10 V HA 0.751 4.871 4.120 0.000 0.000 0.316 10 V C -0.867 174.846 176.094 -0.634 0.000 1.125 10 V CA -0.650 61.373 62.300 -0.461 0.000 1.026 10 V CB 1.873 33.567 31.823 -0.215 0.000 1.080 10 V HN 0.871 nan 8.190 nan 0.000 0.444 19 A N 2.810 125.636 122.820 0.011 0.000 2.310 19 A HA 0.573 4.893 4.320 0.000 0.000 0.260 19 A C 0.053 177.641 177.584 0.007 0.000 1.112 19 A CA -0.156 51.870 52.037 -0.019 0.000 0.804 19 A CB 0.322 19.305 19.000 -0.027 0.000 1.081 19 A HN 0.688 nan 8.150 nan 0.000 0.499 20 K N 0.095 120.456 120.400 -0.065 0.000 2.286 20 K HA 0.276 4.596 4.320 0.000 0.000 0.256 20 K C -0.149 176.576 176.600 0.207 0.000 0.999 20 K CA 0.501 56.790 56.287 0.003 0.000 0.908 20 K CB 0.273 32.594 32.500 -0.297 0.000 0.981 20 K HN 0.549 nan 8.250 nan 0.000 0.500 21 R N 1.611 122.362 120.500 0.418 0.000 2.621 21 R HA 0.353 4.693 4.340 0.000 0.000 0.292 21 R C -2.635 173.964 176.300 0.498 0.000 0.969 21 R CA -2.084 54.261 56.100 0.408 0.000 0.887 21 R CB 1.634 32.144 30.300 0.349 0.000 1.180 21 R HN 0.539 nan 8.270 nan 0.000 0.450 22 P HA 0.242 nan 4.420 nan 0.000 0.279 22 P C -0.403 176.888 177.300 -0.016 0.000 1.239 22 P CA -0.075 63.036 63.100 0.019 0.000 0.789 22 P CB 1.552 33.197 31.700 -0.090 0.000 0.933 23 G N 0.597 109.339 108.800 -0.096 0.000 2.788 23 G HA2 0.754 4.714 3.960 0.000 0.000 0.293 23 G HA3 0.754 4.714 3.960 0.000 0.000 0.293 23 G C -1.937 172.898 174.900 -0.109 0.000 1.392 23 G CA -0.665 44.408 45.100 -0.045 0.000 0.810 23 G HN 0.652 nan 8.290 nan 0.000 0.508 24 A N -0.909 121.895 122.820 -0.027 0.000 2.605 24 A HA 0.684 5.004 4.320 0.000 0.000 0.294 24 A C -1.675 175.958 177.584 0.082 0.000 1.062 24 A CA -0.517 51.501 52.037 -0.032 0.000 0.682 24 A CB 0.982 19.907 19.000 -0.125 0.000 1.278 24 A HN 0.821 nan 8.150 nan 0.000 0.410 25 L N 1.653 122.883 121.223 0.013 0.000 2.313 25 L HA 0.560 4.900 4.340 0.000 0.000 0.283 25 L C -0.877 175.992 176.870 -0.002 0.000 1.013 25 L CA -0.802 54.040 54.840 0.003 0.000 0.816 25 L CB 1.665 43.686 42.059 -0.064 0.000 1.236 25 L HN 0.670 nan 8.230 nan 0.000 0.419 26 L N 4.480 125.710 121.223 0.012 0.000 2.262 26 L HA 0.320 4.660 4.340 0.000 0.000 0.288 26 L C 0.492 177.339 176.870 -0.039 0.000 1.035 26 L CA 0.208 55.046 54.840 -0.003 0.000 0.820 26 L CB 0.970 43.008 42.059 -0.035 0.000 1.204 26 L HN 0.595 nan 8.230 nan 0.000 0.424 27 L N 3.713 124.909 121.223 -0.045 0.000 2.492 27 L HA 0.162 4.502 4.340 0.000 0.000 0.223 27 L C 1.412 178.278 176.870 -0.006 0.000 1.132 27 L CA -0.126 54.699 54.840 -0.025 0.000 0.850 27 L CB -0.579 41.462 42.059 -0.032 0.000 0.966 27 L HN 0.773 nan 8.230 nan 0.000 0.454 35 P HA 0.123 nan 4.420 nan 0.000 0.262 35 P C -2.127 175.265 177.300 0.153 0.000 1.199 35 P CA -0.477 62.681 63.100 0.096 0.000 0.763 35 P CB -0.019 31.726 31.700 0.075 0.000 0.790 36 P HA 0.086 nan 4.420 nan 0.000 0.268 36 P C -0.014 177.293 177.300 0.012 0.000 1.208 36 P CA 0.110 63.261 63.100 0.084 0.000 0.777 36 P CB 0.803 32.524 31.700 0.035 0.000 0.875 37 R N 2.295 122.781 120.500 -0.024 0.000 2.684 37 R HA 0.182 4.522 4.340 0.000 0.000 0.252 37 R C -1.862 174.370 176.300 -0.113 0.000 1.628 37 R CA -1.296 54.696 56.100 -0.180 0.000 1.622 37 R CB 1.023 30.979 30.300 -0.573 0.000 1.418 37 R HN 0.421 nan 8.270 nan 0.000 0.697 38 P HA -0.169 nan 4.420 nan 0.000 0.221 38 P C 0.600 177.869 177.300 -0.052 0.000 1.145 38 P CA 1.174 64.251 63.100 -0.039 0.000 0.795 38 P CB 0.293 31.978 31.700 -0.026 0.000 0.775 39 D N -0.639 119.713 120.400 -0.080 0.000 2.348 39 D HA -0.046 4.594 4.640 0.000 0.000 0.216 39 D C 0.946 177.195 176.300 -0.086 0.000 0.970 39 D CA 0.393 54.347 54.000 -0.076 0.000 0.889 39 D CB -0.286 40.461 40.800 -0.088 0.000 0.912 39 D HN 0.246 nan 8.370 nan 0.000 0.524 40 L N -0.038 121.115 121.223 -0.117 0.000 2.335 40 L HA 0.226 4.566 4.340 0.000 0.000 0.268 40 L C 1.412 178.257 176.870 -0.042 0.000 1.016 40 L CA -0.948 53.829 54.840 -0.105 0.000 0.805 40 L CB 0.971 42.907 42.059 -0.204 0.000 1.311 40 L HN -0.277 nan 8.230 nan 0.000 0.456 41 D N 0.972 121.359 120.400 -0.022 0.000 2.137 41 D HA -0.153 4.487 4.640 0.000 0.000 0.189 41 D C -0.984 175.318 176.300 0.003 0.000 0.998 41 D CA 1.701 55.694 54.000 -0.012 0.000 0.839 41 D CB -0.473 40.307 40.800 -0.033 0.000 0.962 41 D HN 0.461 nan 8.370 nan 0.000 0.446 42 P HA 0.153 nan 4.420 nan 0.000 0.248 42 P C -0.326 176.999 177.300 0.042 0.000 1.708 42 P CA 0.229 63.378 63.100 0.081 0.000 1.062 42 P CB 0.224 32.007 31.700 0.138 0.000 1.562 43 E N -0.291 119.901 120.200 -0.014 0.000 2.482 43 E HA 0.008 4.358 4.350 0.000 0.000 0.196 43 E C 0.696 177.259 176.600 -0.061 0.000 1.047 43 E CA 0.333 56.704 56.400 -0.048 0.000 0.869 43 E CB 0.122 29.773 29.700 -0.081 0.000 0.836 43 E HN 0.200 nan 8.360 nan 0.000 0.520 44 L N -0.418 120.785 121.223 -0.034 0.000 2.693 44 L HA 0.107 4.447 4.340 0.000 0.000 0.235 44 L C -0.079 176.844 176.870 0.089 0.000 1.127 44 L CA 0.204 55.030 54.840 -0.023 0.000 0.914 44 L CB -0.075 41.947 42.059 -0.062 0.000 1.193 44 L HN 0.095 nan 8.230 nan 0.000 0.502 45 Y N 0.773 121.037 120.300 -0.061 0.000 2.434 45 Y HA 0.444 4.994 4.550 0.000 0.000 0.341 45 Y C -0.804 175.067 175.900 -0.048 0.000 0.965 45 Y CA -1.194 56.873 58.100 -0.055 0.000 1.205 45 Y CB 0.775 39.203 38.460 -0.054 0.000 1.121 45 Y HN -0.171 nan 8.280 nan 0.000 0.507 46 L N 5.174 126.427 121.223 0.050 0.000 2.282 46 L HA 0.267 4.607 4.340 0.000 0.000 0.288 46 L C 0.085 176.856 176.870 -0.165 0.000 1.033 46 L CA -0.124 54.668 54.840 -0.081 0.000 0.807 46 L CB 1.684 43.736 42.059 -0.011 0.000 1.209 46 L HN 0.515 nan 8.230 nan 0.000 0.423 47 S N 3.204 118.782 115.700 -0.204 0.000 2.399 47 S HA 0.421 4.891 4.470 0.000 0.000 0.301 47 S C -0.261 174.292 174.600 -0.078 0.000 1.093 47 S CA -0.592 57.502 58.200 -0.176 0.000 1.077 47 S CB 0.172 63.253 63.200 -0.198 0.000 0.980 47 S HN 0.313 nan 8.310 nan 0.000 0.494 48 V N 7.340 127.228 119.914 -0.043 0.000 2.439 48 V HA 0.182 4.302 4.120 0.000 0.000 0.271 48 V C 0.569 176.700 176.094 0.062 0.000 1.040 48 V CA -0.296 62.007 62.300 0.004 0.000 1.002 48 V CB 0.243 32.069 31.823 0.004 0.000 1.000 48 V HN 0.853 nan 8.190 nan 0.000 0.477 49 H N 4.666 123.707 119.070 -0.048 0.000 2.541 49 H HA 0.351 4.907 4.556 0.000 0.000 0.316 49 H C -1.168 174.141 175.328 -0.032 0.000 1.043 49 H CA -0.748 55.273 56.048 -0.046 0.000 1.232 49 H CB 1.238 30.963 29.762 -0.061 0.000 1.406 49 H HN 0.673 nan 8.280 nan 0.000 0.469 50 D N 6.998 127.329 120.400 -0.116 0.000 2.432 50 D HA 0.219 4.859 4.640 0.000 0.000 0.265 50 D C -1.838 174.334 176.300 -0.214 0.000 1.160 50 D CA -2.506 51.391 54.000 -0.171 0.000 0.911 50 D CB 1.675 42.456 40.800 -0.031 0.000 1.052 50 D HN 0.382 nan 8.370 nan 0.000 0.508 51 P HA -0.133 nan 4.420 nan 0.000 0.214 51 P C 1.156 178.375 177.300 -0.136 0.000 1.163 51 P CA 1.478 64.422 63.100 -0.260 0.000 0.889 51 P CB 0.284 31.793 31.700 -0.320 0.000 0.790 52 A N -1.353 121.398 122.820 -0.115 0.000 1.969 52 A HA 0.152 4.472 4.320 0.000 0.000 0.218 52 A C 2.049 179.620 177.584 -0.022 0.000 1.169 52 A CA 1.955 53.959 52.037 -0.054 0.000 0.635 52 A CB -1.472 17.530 19.000 0.003 0.000 0.810 52 A HN 0.303 nan 8.150 nan 0.000 0.445 53 G N -2.062 106.727 108.800 -0.019 0.000 2.253 53 G HA2 -0.141 3.819 3.960 0.000 0.000 0.251 53 G HA3 -0.141 3.819 3.960 0.000 0.000 0.251 53 G C 1.450 176.368 174.900 0.031 0.000 0.998 53 G CA 1.264 46.369 45.100 0.008 0.000 0.621 53 G HN 1.487 nan 8.290 nan 0.000 0.524 54 A N 0.035 122.877 122.820 0.036 0.000 1.917 54 A HA 0.147 4.467 4.320 0.000 0.000 0.219 54 A C 2.404 180.016 177.584 0.046 0.000 1.182 54 A CA 2.500 54.563 52.037 0.044 0.000 0.633 54 A CB -0.354 18.678 19.000 0.054 0.000 0.819 54 A HN 1.389 nan 8.150 nan 0.000 0.448 55 L N -0.059 121.203 121.223 0.065 0.000 2.017 55 L HA -0.210 4.130 4.340 0.000 0.000 0.208 55 L C 2.543 179.512 176.870 0.165 0.000 1.073 55 L CA 2.469 57.377 54.840 0.112 0.000 0.745 55 L CB -0.741 41.394 42.059 0.127 0.000 0.894 55 L HN 0.532 nan 8.230 nan 0.000 0.432 56 Q N -0.632 119.244 119.800 0.127 0.000 2.167 56 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 56 Q C 2.198 178.272 176.000 0.123 0.000 0.970 56 Q CA 1.359 57.247 55.803 0.142 0.000 0.855 56 Q CB -0.379 28.412 28.738 0.089 0.000 0.911 56 Q HN 0.680 nan 8.270 nan 0.000 0.438 57 A N 1.434 124.301 122.820 0.078 0.000 1.930 57 A HA -0.029 4.291 4.320 0.000 0.000 0.217 57 A C 2.352 179.969 177.584 0.054 0.000 1.175 57 A CA 1.390 53.465 52.037 0.063 0.000 0.627 57 A CB -0.568 18.463 19.000 0.051 0.000 0.815 57 A HN 0.371 nan 8.150 nan 0.000 0.443 58 A N -1.060 121.756 122.820 -0.006 0.000 1.902 58 A HA -0.002 4.318 4.320 0.000 0.000 0.217 58 A C 1.813 179.260 177.584 -0.228 0.000 1.181 58 A CA 1.405 53.364 52.037 -0.131 0.000 0.623 58 A CB -0.684 18.088 19.000 -0.381 0.000 0.818 58 A HN 0.506 nan 8.150 nan 0.000 0.443 59 F N -1.241 118.758 119.950 0.082 0.000 2.789 59 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 59 F C 2.376 178.235 175.800 0.098 0.000 1.132 59 F CA 0.133 58.161 58.000 0.048 0.000 1.404 59 F CB 0.177 39.126 39.000 -0.084 0.000 1.114 59 F HN 0.027 nan 8.300 nan 0.000 0.584 60 R N 0.411 121.028 120.500 0.196 0.000 2.153 60 R HA 0.068 4.408 4.340 0.000 0.000 0.218 60 R C 1.925 178.302 176.300 0.128 0.000 1.072 60 R CA 0.770 56.956 56.100 0.143 0.000 0.990 60 R CB -0.199 30.158 30.300 0.096 0.000 0.889 60 R HN 0.274 nan 8.270 nan 0.000 0.452 61 R N -1.358 119.216 120.500 0.123 0.000 2.210 61 R HA 0.019 4.359 4.340 0.000 0.000 0.203 61 R C 0.076 176.452 176.300 0.126 0.000 1.010 61 R CA -0.215 55.934 56.100 0.082 0.000 1.008 61 R CB -0.062 30.251 30.300 0.023 0.000 0.923 61 R HN 0.008 nan 8.270 nan 0.000 0.469 62 Y N 3.053 123.384 120.300 0.052 0.000 2.996 62 Y HA -0.087 4.463 4.550 0.000 0.000 0.347 62 Y C -1.955 173.980 175.900 0.059 0.000 1.276 62 Y CA -1.840 56.307 58.100 0.077 0.000 1.601 62 Y CB 0.088 38.660 38.460 0.186 0.000 1.193 62 Y HN -0.018 nan 8.280 nan 0.000 0.582 63 P HA -0.014 nan 4.420 nan 0.000 0.261 63 P C -0.490 176.768 177.300 -0.069 0.000 1.183 63 P CA 0.161 63.162 63.100 -0.166 0.000 0.761 63 P CB 0.376 31.920 31.700 -0.260 0.000 0.785 64 R N 2.845 123.342 120.500 -0.006 0.000 2.679 64 R HA 0.268 4.608 4.340 0.000 0.000 0.268 64 R C 1.374 177.683 176.300 0.015 0.000 1.044 64 R CA 1.077 57.196 56.100 0.031 0.000 1.105 64 R CB -0.453 29.862 30.300 0.026 0.000 0.989 64 R HN 0.783 nan 8.270 nan 0.000 0.447 65 G N 1.642 110.466 108.800 0.039 0.000 2.196 65 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 65 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 65 G C 0.162 175.076 174.900 0.023 0.000 0.975 65 G CA 0.403 45.519 45.100 0.028 0.000 0.648 65 G HN 0.925 nan 8.290 nan 0.000 0.538 66 A N 0.654 123.482 122.820 0.014 0.000 2.445 66 A HA 0.644 4.964 4.320 0.000 0.000 0.242 66 A C -0.670 176.966 177.584 0.087 0.000 1.075 66 A CA -0.321 51.707 52.037 -0.016 0.000 0.777 66 A CB 0.051 18.928 19.000 -0.206 0.000 1.013 66 A HN 0.282 nan 8.150 nan 0.000 0.493 67 P HA 0.249 nan 4.420 nan 0.000 0.271 67 P C -0.123 177.254 177.300 0.128 0.000 1.233 67 P CA 0.265 63.409 63.100 0.073 0.000 0.795 67 P CB 0.333 32.054 31.700 0.035 0.000 0.936 68 A N 2.353 125.206 122.820 0.054 0.000 2.440 68 A HA 0.394 4.714 4.320 0.000 0.000 0.251 68 A C -1.815 175.740 177.584 -0.050 0.000 1.089 68 A CA -0.918 51.128 52.037 0.015 0.000 0.779 68 A CB -1.002 17.984 19.000 -0.023 0.000 1.022 68 A HN 0.437 nan 8.150 nan 0.000 0.492 69 P HA 0.186 nan 4.420 nan 0.000 0.277 69 P C -0.802 176.431 177.300 -0.113 0.000 1.240 69 P CA -0.199 62.857 63.100 -0.072 0.000 0.798 69 P CB 0.502 32.225 31.700 0.039 0.000 0.979 70 H N 0.196 119.331 119.070 0.108 0.000 2.683 70 H HA 0.206 4.762 4.556 0.000 0.000 0.339 70 H C 0.078 175.459 175.328 0.089 0.000 1.081 70 H CA -0.099 56.010 56.048 0.102 0.000 1.432 70 H CB 0.558 30.389 29.762 0.116 0.000 1.462 70 H HN 0.426 nan 8.280 nan 0.000 0.557 71 c N 3.871 122.593 118.600 0.203 0.000 2.481 71 c HA 0.401 4.971 4.570 0.000 0.000 0.324 71 c C -0.319 173.870 174.090 0.166 0.000 1.170 71 c CA -0.443 55.964 56.329 0.130 0.000 1.361 71 c CB 0.481 43.007 42.510 0.028 0.000 1.977 71 c HN 0.968 nan 8.230 nan 0.000 0.459 72 E N 4.994 125.284 120.200 0.150 0.000 2.238 72 E HA 0.631 4.981 4.350 0.000 0.000 0.267 72 E C -1.280 175.397 176.600 0.129 0.000 0.887 72 E CA -0.536 55.958 56.400 0.156 0.000 0.769 72 E CB 1.755 31.526 29.700 0.118 0.000 1.187 72 E HN 0.837 nan 8.360 nan 0.000 0.416 73 M N 2.915 122.603 119.600 0.146 0.000 2.465 73 M HA 0.488 4.968 4.480 0.000 0.000 0.316 73 M C -1.513 174.830 176.300 0.073 0.000 1.121 73 M CA -0.353 55.056 55.300 0.183 0.000 0.934 73 M CB 1.784 34.570 32.600 0.309 0.000 1.692 73 M HN 0.674 nan 8.290 nan 0.000 0.444 74 S N 2.832 118.603 115.700 0.117 0.000 2.588 74 S HA 0.632 5.102 4.470 0.000 0.000 0.269 74 S C -1.343 173.395 174.600 0.230 0.000 1.157 74 S CA -1.247 56.945 58.200 -0.013 0.000 0.824 74 S CB 1.634 64.799 63.200 -0.057 0.000 1.126 74 S HN 0.738 nan 8.310 nan 0.000 0.464 75 R N 0.875 121.512 120.500 0.229 0.000 2.347 75 R HA 0.411 4.751 4.340 0.000 0.000 0.304 75 R C -1.122 175.344 176.300 0.276 0.000 1.072 75 R CA -0.155 56.129 56.100 0.306 0.000 0.980 75 R CB 0.031 30.493 30.300 0.269 0.000 0.986 75 R HN 0.701 nan 8.270 nan 0.000 0.448 76 F N 2.594 122.653 119.950 0.181 0.000 2.480 76 F HA 0.394 4.921 4.527 0.000 0.000 0.329 76 F C -0.691 175.155 175.800 0.075 0.000 1.091 76 F CA -0.885 57.182 58.000 0.112 0.000 0.972 76 F CB 1.449 40.527 39.000 0.129 0.000 1.150 76 F HN 0.097 nan 8.300 nan 0.000 0.467 77 V N 6.999 126.370 119.914 -0.905 0.000 2.443 77 V HA 0.358 4.478 4.120 0.000 0.000 0.293 77 V C -2.149 173.327 176.094 -1.029 0.000 1.021 77 V CA -1.792 60.116 62.300 -0.653 0.000 0.848 77 V CB 1.324 32.954 31.823 -0.321 0.000 0.998 77 V HN 0.644 nan 8.190 nan 0.000 0.424 78 P HA 0.236 nan 4.420 nan 0.000 0.264 78 P C -0.901 176.310 177.300 -0.148 0.000 1.183 78 P CA 0.035 62.880 63.100 -0.425 0.000 0.763 78 P CB 1.346 32.848 31.700 -0.331 0.000 0.807 79 L N 4.807 126.017 121.223 -0.021 0.000 2.592 79 L HA 0.475 4.815 4.340 0.000 0.000 0.258 79 L C -2.859 173.906 176.870 -0.176 0.000 0.926 79 L CA -2.001 52.833 54.840 -0.010 0.000 0.885 79 L CB 2.093 44.075 42.059 -0.128 0.000 1.380 79 L HN 0.143 nan 8.230 nan 0.000 0.415 80 P HA 0.221 nan 4.420 nan 0.000 0.266 80 P C -0.891 176.235 177.300 -0.290 0.000 1.193 80 P CA 0.069 62.852 63.100 -0.528 0.000 0.770 80 P CB 0.480 31.864 31.700 -0.526 0.000 0.836 81 A N 2.502 125.151 122.820 -0.285 0.000 2.498 81 A HA 0.159 4.479 4.320 0.000 0.000 0.239 81 A C 1.644 179.042 177.584 -0.310 0.000 1.068 81 A CA 0.633 52.508 52.037 -0.271 0.000 0.766 81 A CB -0.335 18.336 19.000 -0.548 0.000 1.003 81 A HN 0.629 nan 8.150 nan 0.000 0.497 82 S N 2.374 117.929 115.700 -0.243 0.000 2.371 82 S HA 0.159 4.629 4.470 0.000 0.000 0.224 82 S C 1.193 175.631 174.600 -0.271 0.000 1.029 82 S CA 0.647 58.721 58.200 -0.210 0.000 0.978 82 S CB -0.767 62.353 63.200 -0.133 0.000 0.833 82 S HN 1.754 nan 8.310 nan 0.000 0.466 83 A N 2.424 125.003 122.820 -0.402 0.000 2.540 83 A HA 0.243 4.563 4.320 0.000 0.000 0.239 83 A C 1.414 178.710 177.584 -0.480 0.000 1.061 83 A CA -0.183 51.576 52.037 -0.464 0.000 0.758 83 A CB 0.106 18.559 19.000 -0.912 0.000 0.991 83 A HN 0.314 nan 8.150 nan 0.000 0.502 84 K N 1.628 121.889 120.400 -0.232 0.000 2.288 84 K HA -0.117 4.203 4.320 0.000 0.000 0.201 84 K C 1.569 178.086 176.600 -0.139 0.000 1.048 84 K CA 1.807 57.996 56.287 -0.163 0.000 0.956 84 K CB -0.260 32.207 32.500 -0.056 0.000 0.746 84 K HN 0.977 nan 8.250 nan 0.000 0.461 85 W N 0.644 121.884 121.300 -0.100 0.000 2.425 85 W HA 0.019 4.679 4.660 -0.000 0.000 0.277 85 W C 1.390 177.829 176.519 -0.133 0.000 1.231 85 W CA 1.089 58.374 57.345 -0.100 0.000 1.248 85 W CB -0.644 28.762 29.460 -0.090 0.000 1.117 85 W HN 0.003 nan 8.180 nan 0.000 0.568 86 A N 1.030 123.204 122.820 -1.077 0.000 2.218 86 A HA 0.028 4.348 4.320 0.000 0.000 0.209 86 A C 2.159 179.475 177.584 -0.446 0.000 1.168 86 A CA 1.188 52.711 52.037 -0.855 0.000 0.804 86 A CB -1.177 17.041 19.000 -1.304 0.000 0.834 86 A HN 0.419 nan 8.150 nan 0.000 0.482 87 S N -0.071 115.419 115.700 -0.350 0.000 2.423 87 S HA -0.147 4.323 4.470 0.000 0.000 0.238 87 S C 1.947 176.456 174.600 -0.153 0.000 1.028 87 S CA 1.498 59.560 58.200 -0.230 0.000 1.000 87 S CB -1.167 61.934 63.200 -0.164 0.000 0.797 87 S HN 0.697 nan 8.310 nan 0.000 0.487 88 G N 1.746 110.477 108.800 -0.116 0.000 2.462 88 G HA2 -0.075 3.885 3.960 0.000 0.000 0.220 88 G HA3 -0.075 3.885 3.960 0.000 0.000 0.220 88 G C 1.357 176.224 174.900 -0.055 0.000 1.121 88 G CA 0.936 45.999 45.100 -0.062 0.000 0.758 88 G HN 0.574 nan 8.290 nan 0.000 0.559 89 L N -0.013 121.158 121.223 -0.087 0.000 2.291 89 L HA 0.059 4.399 4.340 0.000 0.000 0.214 89 L C 1.051 177.901 176.870 -0.034 0.000 1.120 89 L CA 0.731 55.541 54.840 -0.049 0.000 0.799 89 L CB 0.073 42.089 42.059 -0.072 0.000 0.925 89 L HN 0.017 nan 8.230 nan 0.000 0.446 90 T N 0.730 115.234 114.554 -0.083 0.000 3.390 90 T HA 0.198 4.548 4.350 0.000 0.000 0.351 90 T C -1.542 173.137 174.700 -0.034 0.000 1.759 90 T CA -0.920 61.142 62.100 -0.064 0.000 1.561 90 T CB 1.094 69.825 68.868 -0.228 0.000 1.011 90 T HN 0.058 nan 8.240 nan 0.000 0.689 91 P HA 0.037 nan 4.420 nan 0.000 0.213 91 P C 0.666 177.980 177.300 0.023 0.000 1.170 91 P CA 0.437 63.541 63.100 0.007 0.000 0.893 91 P CB 0.081 31.793 31.700 0.019 0.000 0.784 92 A N 1.077 123.927 122.820 0.050 0.000 2.531 92 A HA 0.032 4.352 4.320 0.000 0.000 0.236 92 A C 0.639 178.264 177.584 0.069 0.000 1.062 92 A CA 0.137 52.210 52.037 0.060 0.000 0.760 92 A CB -0.232 18.815 19.000 0.078 0.000 0.995 92 A HN 0.134 nan 8.150 nan 0.000 0.501 93 Q N 1.688 121.521 119.800 0.054 0.000 3.207 93 Q HA 0.210 4.550 4.340 0.000 0.000 0.335 93 Q C -0.963 175.081 176.000 0.074 0.000 1.374 93 Q CA 0.055 55.891 55.803 0.055 0.000 1.023 93 Q CB -0.561 28.195 28.738 0.030 0.000 1.576 93 Q HN 0.843 nan 8.270 nan 0.000 0.515 94 N N -2.534 116.236 118.700 0.116 0.000 2.636 94 N HA 0.238 4.978 4.740 0.000 0.000 0.261 94 N C -1.154 174.420 175.510 0.107 0.000 1.195 94 N CA -0.681 52.428 53.050 0.098 0.000 0.902 94 N CB 0.319 38.838 38.487 0.054 0.000 1.627 94 N HN -0.071 nan 8.380 nan 0.000 0.491 95 C N 1.349 120.648 119.300 -0.002 0.000 2.593 95 C HA 0.518 4.978 4.460 0.000 0.000 0.409 95 C C -1.834 173.004 174.990 -0.252 0.000 1.304 95 C CA -0.646 58.185 59.018 -0.310 0.000 2.007 95 C CB -0.339 27.238 27.740 -0.271 0.000 2.614 95 C HN 0.646 nan 8.230 nan 0.000 0.585 96 P HA 0.197 nan 4.420 nan 0.000 0.271 96 P C 0.764 178.019 177.300 -0.074 0.000 1.216 96 P CA -0.114 62.908 63.100 -0.130 0.000 0.771 96 P CB 0.450 32.096 31.700 -0.090 0.000 0.864 97 R N 3.272 123.765 120.500 -0.011 0.000 2.148 97 R HA -0.094 4.246 4.340 0.000 0.000 0.223 97 R C 1.755 178.084 176.300 0.048 0.000 1.088 97 R CA 1.284 57.392 56.100 0.014 0.000 0.985 97 R CB -0.551 29.761 30.300 0.020 0.000 0.880 97 R HN 0.553 nan 8.270 nan 0.000 0.451 98 A N 0.920 123.779 122.820 0.065 0.000 2.084 98 A HA -0.114 4.206 4.320 0.000 0.000 0.221 98 A C 1.765 179.447 177.584 0.163 0.000 1.161 98 A CA 1.053 53.149 52.037 0.099 0.000 0.653 98 A CB -0.354 18.716 19.000 0.117 0.000 0.802 98 A HN 0.355 nan 8.150 nan 0.000 0.457 99 L N -0.020 121.319 121.223 0.194 0.000 2.629 99 L HA 0.112 4.452 4.340 0.000 0.000 0.230 99 L C -0.342 176.760 176.870 0.387 0.000 1.151 99 L CA -0.589 54.489 54.840 0.398 0.000 0.924 99 L CB -0.491 41.740 42.059 0.288 0.000 1.137 99 L HN 0.124 nan 8.230 nan 0.000 0.457 100 D N 1.356 121.873 120.400 0.196 0.000 2.368 100 D HA 0.428 5.068 4.640 0.000 0.000 0.240 100 D C 0.755 177.134 176.300 0.133 0.000 1.169 100 D CA 1.144 55.234 54.000 0.150 0.000 0.906 100 D CB 1.102 41.946 40.800 0.073 0.000 1.187 100 D HN 0.238 nan 8.370 nan 0.000 0.435 101 G N -0.759 108.106 108.800 0.110 0.000 2.663 101 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 101 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 101 G C -0.358 174.584 174.900 0.069 0.000 1.246 101 G CA -0.385 44.731 45.100 0.027 0.000 0.795 101 G HN 0.641 nan 8.290 nan 0.000 0.627 102 A N 0.115 122.946 122.820 0.019 0.000 2.386 102 A HA 0.719 5.039 4.320 0.000 0.000 0.248 102 A C -0.293 177.294 177.584 0.006 0.000 1.082 102 A CA 0.600 52.707 52.037 0.118 0.000 0.789 102 A CB 0.344 19.395 19.000 0.085 0.000 1.025 102 A HN 1.398 nan 8.150 nan 0.000 0.490 103 W N -0.016 121.382 121.300 0.163 0.000 2.950 103 W HA 0.653 5.313 4.660 0.000 0.000 0.340 103 W C -0.792 175.865 176.519 0.230 0.000 1.139 103 W CA -0.393 57.082 57.345 0.216 0.000 1.188 103 W CB 1.609 31.298 29.460 0.382 0.000 1.426 103 W HN 0.466 nan 8.180 nan 0.000 0.531 104 L N 3.730 125.205 121.223 0.420 0.000 2.408 104 L HA 0.525 4.865 4.340 0.000 0.000 0.268 104 L C -0.408 176.618 176.870 0.260 0.000 0.986 104 L CA -1.116 53.921 54.840 0.328 0.000 0.820 104 L CB 1.928 44.128 42.059 0.235 0.000 1.303 104 L HN 0.280 nan 8.230 nan 0.000 0.411 105 M N 3.774 123.512 119.600 0.230 0.000 2.205 105 M HA 0.462 4.942 4.480 0.000 0.000 0.344 105 M C -1.524 174.842 176.300 0.110 0.000 1.085 105 M CA -0.534 54.831 55.300 0.108 0.000 1.001 105 M CB 1.659 34.328 32.600 0.116 0.000 1.626 105 M HN 0.286 nan 8.290 nan 0.000 0.442 106 V N 4.176 124.137 119.914 0.079 0.000 2.417 106 V HA 0.440 4.560 4.120 0.000 0.000 0.291 106 V C -0.294 175.844 176.094 0.073 0.000 1.024 106 V CA -0.422 61.930 62.300 0.087 0.000 0.861 106 V CB 2.053 33.927 31.823 0.085 0.000 0.985 106 V HN 0.939 nan 8.190 nan 0.000 0.436 107 S N 6.359 122.109 115.700 0.082 0.000 2.566 107 S HA 0.651 5.121 4.470 0.000 0.000 0.324 107 S C -0.482 174.182 174.600 0.107 0.000 1.081 107 S CA -0.301 57.947 58.200 0.080 0.000 1.105 107 S CB 0.675 63.917 63.200 0.070 0.000 0.981 107 S HN 0.524 nan 8.310 nan 0.000 0.464 108 I N 3.337 123.979 120.570 0.121 0.000 2.406 108 I HA 0.485 4.655 4.170 0.000 0.000 0.290 108 I C -0.041 176.170 176.117 0.156 0.000 0.999 108 I CA -0.287 61.108 61.300 0.159 0.000 1.124 108 I CB 1.829 39.974 38.000 0.241 0.000 1.289 108 I HN 0.625 nan 8.210 nan 0.000 0.441 109 S N 4.166 119.974 115.700 0.179 0.000 2.541 109 S HA 0.914 5.384 4.470 0.000 0.000 0.280 109 S C -0.627 174.086 174.600 0.189 0.000 1.112 109 S CA -0.535 57.771 58.200 0.177 0.000 0.925 109 S CB 2.116 65.421 63.200 0.175 0.000 1.067 109 S HN 0.746 nan 8.310 nan 0.000 0.479 110 S N 0.589 116.392 115.700 0.172 0.000 2.636 110 S HA 0.652 5.122 4.470 0.000 0.000 0.268 110 S C -2.759 171.920 174.600 0.133 0.000 1.159 110 S CA -0.972 57.318 58.200 0.149 0.000 0.815 110 S CB 0.829 64.168 63.200 0.232 0.000 1.130 110 S HN 0.490 nan 8.310 nan 0.000 0.471 111 P HA 0.109 nan 4.420 nan 0.000 0.233 111 P C 1.201 178.535 177.300 0.056 0.000 1.167 111 P CA 0.394 63.536 63.100 0.071 0.000 0.770 111 P CB -0.058 31.669 31.700 0.045 0.000 0.837 112 V N -0.471 119.481 119.914 0.063 0.000 2.426 112 V HA -0.004 4.116 4.120 0.000 0.000 0.242 112 V C 1.333 177.507 176.094 0.134 0.000 1.036 112 V CA 1.321 63.650 62.300 0.048 0.000 1.044 112 V CB -0.598 31.172 31.823 -0.087 0.000 0.688 112 V HN 0.083 nan 8.190 nan 0.000 0.462 113 L N -3.255 118.056 121.223 0.145 0.000 2.720 113 L HA 0.829 5.169 4.340 0.000 0.000 0.261 113 L C -0.838 176.062 176.870 0.050 0.000 1.046 113 L CA -0.659 54.208 54.840 0.045 0.000 0.886 113 L CB 1.778 43.777 42.059 -0.099 0.000 1.493 113 L HN -0.189 nan 8.230 nan 0.000 0.407 114 S N 0.854 116.550 115.700 -0.007 0.000 2.733 114 S HA 0.834 5.304 4.470 0.000 0.000 0.294 114 S C -1.318 173.272 174.600 -0.016 0.000 1.149 114 S CA -0.512 57.705 58.200 0.028 0.000 1.034 114 S CB 0.683 63.913 63.200 0.050 0.000 1.015 114 S HN 1.088 nan 8.310 nan 0.000 0.486 115 L N 3.533 124.763 121.223 0.012 0.000 2.350 115 L HA 0.909 5.249 4.340 0.000 0.000 0.260 115 L C -1.038 175.851 176.870 0.032 0.000 1.015 115 L CA -0.312 54.528 54.840 0.001 0.000 0.821 115 L CB 2.165 44.217 42.059 -0.011 0.000 1.370 115 L HN 0.646 nan 8.230 nan 0.000 0.416 116 S N 1.337 117.046 115.700 0.015 0.000 2.571 116 S HA 0.773 5.243 4.470 0.000 0.000 0.284 116 S C -1.335 173.272 174.600 0.013 0.000 1.128 116 S CA -0.334 57.872 58.200 0.010 0.000 0.970 116 S CB 1.736 64.918 63.200 -0.029 0.000 1.039 116 S HN 0.717 nan 8.310 nan 0.000 0.485 117 S N 3.239 118.951 115.700 0.021 0.000 2.541 117 S HA 0.599 5.069 4.470 0.000 0.000 0.280 117 S C -1.328 173.276 174.600 0.008 0.000 1.112 117 S CA -0.634 57.583 58.200 0.029 0.000 0.925 117 S CB 1.191 64.430 63.200 0.064 0.000 1.067 117 S HN 0.677 nan 8.310 nan 0.000 0.479 118 L N 3.326 124.558 121.223 0.016 0.000 2.265 118 L HA 0.525 4.865 4.340 0.000 0.000 0.289 118 L C -1.285 175.683 176.870 0.163 0.000 1.033 118 L CA -0.655 54.213 54.840 0.047 0.000 0.814 118 L CB 0.819 42.873 42.059 -0.010 0.000 1.203 118 L HN 0.354 nan 8.230 nan 0.000 0.423 119 L N 4.116 125.433 121.223 0.157 0.000 2.330 119 L HA 0.522 4.862 4.340 0.000 0.000 0.271 119 L C -0.037 176.815 176.870 -0.031 0.000 1.013 119 L CA -0.310 54.568 54.840 0.062 0.000 0.816 119 L CB 1.832 43.920 42.059 0.049 0.000 1.287 119 L HN 0.419 nan 8.230 nan 0.000 0.435 120 R N 3.121 123.506 120.500 -0.192 0.000 2.312 120 R HA 0.387 4.727 4.340 0.000 0.000 0.310 120 R C -2.438 173.744 176.300 -0.197 0.000 1.064 120 R CA -1.502 54.378 56.100 -0.367 0.000 0.983 120 R CB 1.163 31.109 30.300 -0.590 0.000 1.139 120 R HN 0.374 nan 8.270 nan 0.000 0.536 121 P HA 0.056 nan 4.420 nan 0.000 0.281 121 P C -0.665 176.579 177.300 -0.094 0.000 1.249 121 P CA -0.522 62.528 63.100 -0.084 0.000 0.810 121 P CB 1.022 32.695 31.700 -0.045 0.000 1.008 122 Q N 1.756 121.510 119.800 -0.078 0.000 2.421 122 Q HA 0.088 4.428 4.340 0.000 0.000 0.255 122 Q C -1.375 174.590 176.000 -0.058 0.000 1.013 122 Q CA -1.149 54.611 55.803 -0.071 0.000 0.895 122 Q CB -0.367 28.331 28.738 -0.066 0.000 1.271 122 Q HN 0.361 nan 8.270 nan 0.000 0.460 123 P HA -0.176 nan 4.420 nan 0.000 0.215 123 P C -0.693 176.587 177.300 -0.033 0.000 1.153 123 P CA 1.532 64.611 63.100 -0.037 0.000 0.853 123 P CB 0.375 32.056 31.700 -0.032 0.000 0.788 124 E N -2.944 117.234 120.200 -0.036 0.000 2.266 124 E HA 0.320 4.670 4.350 0.000 0.000 0.268 124 E C -2.342 174.234 176.600 -0.039 0.000 0.879 124 E CA -2.557 53.824 56.400 -0.033 0.000 0.762 124 E CB -0.171 29.513 29.700 -0.028 0.000 1.199 124 E HN -0.167 nan 8.360 nan 0.000 0.422 125 P HA -0.166 nan 4.420 nan 0.000 0.211 125 P C -0.423 176.852 177.300 -0.042 0.000 1.179 125 P CA 0.936 64.014 63.100 -0.037 0.000 0.910 125 P CB 0.094 31.781 31.700 -0.022 0.000 0.785 126 Q N -0.306 119.475 119.800 -0.032 0.000 3.031 126 Q HA -0.176 4.164 4.340 0.000 0.000 0.371 126 Q C 0.103 176.078 176.000 -0.042 0.000 1.331 126 Q CA 1.470 57.254 55.803 -0.031 0.000 0.789 126 Q CB -0.337 28.384 28.738 -0.028 0.000 1.346 126 Q HN 0.293 nan 8.270 nan 0.000 0.597 127 Q N 0.066 119.843 119.800 -0.038 0.000 2.647 127 Q HA 0.211 4.551 4.340 0.000 0.000 0.283 127 Q C -0.508 175.470 176.000 -0.036 0.000 0.943 127 Q CA -0.233 55.543 55.803 -0.046 0.000 0.813 127 Q CB 0.909 29.611 28.738 -0.061 0.000 1.477 127 Q HN 0.376 nan 8.270 nan 0.000 0.393 128 E N 1.353 121.530 120.200 -0.038 0.000 2.001 128 E HA -0.019 4.331 4.350 0.000 0.000 0.193 128 E C -1.025 175.559 176.600 -0.027 0.000 0.994 128 E CA 2.249 58.630 56.400 -0.031 0.000 0.815 128 E CB -0.685 28.995 29.700 -0.033 0.000 0.770 128 E HN 0.669 nan 8.360 nan 0.000 0.453 129 P HA -0.050 nan 4.420 nan 0.000 0.205 129 P C 0.131 177.420 177.300 -0.017 0.000 1.203 129 P CA 1.037 64.123 63.100 -0.024 0.000 0.926 129 P CB 0.104 31.787 31.700 -0.029 0.000 0.767 130 V N 0.195 120.096 119.914 -0.021 0.000 2.815 130 V HA 0.245 4.365 4.120 0.000 0.000 0.314 130 V C 0.136 176.222 176.094 -0.013 0.000 1.064 130 V CA -1.057 61.240 62.300 -0.004 0.000 0.952 130 V CB 1.770 33.602 31.823 0.015 0.000 1.020 130 V HN -0.016 nan 8.190 nan 0.000 0.439 131 L N 4.811 126.044 121.223 0.016 0.000 2.407 131 L HA 0.572 4.912 4.340 0.000 0.000 0.282 131 L C -0.501 176.384 176.870 0.025 0.000 1.110 131 L CA 0.822 55.671 54.840 0.015 0.000 0.863 131 L CB -0.377 41.700 42.059 0.031 0.000 1.207 131 L HN 0.636 nan 8.230 nan 0.000 0.454 132 I N 2.456 122.988 120.570 -0.064 0.000 2.908 132 I HA 0.338 4.508 4.170 0.000 0.000 0.300 132 I C -0.828 175.193 176.117 -0.159 0.000 1.385 132 I CA -0.284 60.906 61.300 -0.184 0.000 1.004 132 I CB 2.479 40.196 38.000 -0.471 0.000 1.309 132 I HN 0.394 nan 8.210 nan 0.000 0.449 133 T N 6.747 121.206 114.554 -0.158 0.000 2.744 133 T HA 0.403 4.753 4.350 0.000 0.000 0.291 133 T C -0.146 174.481 174.700 -0.122 0.000 0.957 133 T CA -0.305 61.729 62.100 -0.110 0.000 1.002 133 T CB 0.703 69.531 68.868 -0.067 0.000 0.919 133 T HN 0.335 nan 8.240 nan 0.000 0.468 134 M N 3.557 123.094 119.600 -0.104 0.000 2.219 134 M HA 0.502 4.982 4.480 0.000 0.000 0.353 134 M C 0.083 176.343 176.300 -0.067 0.000 1.304 134 M CA -0.135 55.111 55.300 -0.090 0.000 1.115 134 M CB 0.035 32.584 32.600 -0.084 0.000 1.664 134 M HN 0.744 nan 8.290 nan 0.000 0.459 135 A N 2.911 125.702 122.820 -0.048 0.000 2.449 135 A HA 0.830 5.150 4.320 0.000 0.000 0.302 135 A C -0.746 176.829 177.584 -0.015 0.000 1.048 135 A CA -0.698 51.313 52.037 -0.042 0.000 0.708 135 A CB 1.219 20.198 19.000 -0.035 0.000 1.274 135 A HN 0.647 nan 8.150 nan 0.000 0.410 136 T N 1.432 115.958 114.554 -0.046 0.000 2.797 136 T HA 0.482 4.832 4.350 0.000 0.000 0.279 136 T C -0.310 174.337 174.700 -0.088 0.000 0.991 136 T CA -0.332 61.732 62.100 -0.061 0.000 0.979 136 T CB 1.322 70.151 68.868 -0.065 0.000 0.943 136 T HN 0.481 nan 8.240 nan 0.000 0.444 137 V N 4.738 124.594 119.914 -0.097 0.000 2.389 137 V HA 0.103 4.223 4.120 0.000 0.000 0.264 137 V C 1.138 177.215 176.094 -0.028 0.000 1.049 137 V CA 0.012 62.289 62.300 -0.039 0.000 0.932 137 V CB 0.789 32.598 31.823 -0.024 0.000 1.011 137 V HN 0.836 nan 8.190 nan 0.000 0.475 138 V N 5.374 125.324 119.914 0.061 0.000 2.374 138 V HA 0.181 4.301 4.120 0.000 0.000 0.241 138 V C 0.381 176.618 176.094 0.239 0.000 1.034 138 V CA 0.858 63.240 62.300 0.137 0.000 1.037 138 V CB 0.186 32.204 31.823 0.325 0.000 0.682 138 V HN 0.629 nan 8.190 nan 0.000 0.463 139 L N -0.306 121.072 121.223 0.258 0.000 2.385 139 L HA 0.683 5.023 4.340 0.000 0.000 0.273 139 L C -0.768 176.200 176.870 0.163 0.000 0.990 139 L CA 0.299 55.307 54.840 0.280 0.000 0.821 139 L CB 2.190 44.407 42.059 0.264 0.000 1.279 139 L HN 0.026 nan 8.230 nan 0.000 0.412 140 T N 4.106 118.768 114.554 0.180 0.000 2.841 140 T HA 0.674 5.024 4.350 0.000 0.000 0.285 140 T C -1.190 173.592 174.700 0.136 0.000 0.991 140 T CA -0.387 61.785 62.100 0.121 0.000 0.966 140 T CB 1.641 70.571 68.868 0.103 0.000 0.962 140 T HN 0.355 nan 8.240 nan 0.000 0.438 141 V N 4.664 124.616 119.914 0.064 0.000 2.444 141 V HA 0.716 4.836 4.120 0.000 0.000 0.294 141 V C -0.727 175.372 176.094 0.008 0.000 1.022 141 V CA -0.760 61.564 62.300 0.040 0.000 0.850 141 V CB 1.541 33.328 31.823 -0.061 0.000 0.992 141 V HN 0.725 nan 8.190 nan 0.000 0.426 142 L N 4.193 125.428 121.223 0.019 0.000 2.393 142 L HA 0.944 5.284 4.340 0.000 0.000 0.260 142 L C -0.541 176.307 176.870 -0.038 0.000 1.002 142 L CA 0.148 54.960 54.840 -0.047 0.000 0.818 142 L CB 2.654 44.658 42.059 -0.091 0.000 1.369 142 L HN 0.688 nan 8.230 nan 0.000 0.412 143 T N 0.583 115.079 114.554 -0.097 0.000 2.991 143 T HA 0.413 4.763 4.350 0.000 0.000 0.303 143 T C -0.372 174.262 174.700 -0.110 0.000 1.015 143 T CA -0.203 61.884 62.100 -0.022 0.000 1.007 143 T CB 0.570 69.485 68.868 0.078 0.000 1.034 143 T HN 0.812 nan 8.240 nan 0.000 0.446 144 H N 2.489 121.597 119.070 0.064 0.000 2.517 144 H HA 0.273 4.829 4.556 0.000 0.000 0.282 144 H C 0.782 176.136 175.328 0.043 0.000 1.023 144 H CA 0.252 56.323 56.048 0.039 0.000 1.169 144 H CB 0.593 30.366 29.762 0.019 0.000 1.454 144 H HN 0.589 nan 8.280 nan 0.000 0.556 145 T N -2.333 112.309 114.554 0.146 0.000 3.542 145 T HA 0.143 4.493 4.350 0.000 0.000 0.276 145 T C -2.241 172.524 174.700 0.108 0.000 1.412 145 T CA -1.639 60.529 62.100 0.113 0.000 1.664 145 T CB 1.080 70.007 68.868 0.099 0.000 0.863 145 T HN 0.010 nan 8.240 nan 0.000 0.661 146 P HA 0.209 nan 4.420 nan 0.000 0.225 146 P C 0.534 177.894 177.300 0.100 0.000 1.156 146 P CA 0.362 63.522 63.100 0.101 0.000 0.787 146 P CB 0.170 31.925 31.700 0.091 0.000 0.802 147 A N 1.029 123.901 122.820 0.087 0.000 3.258 147 A HA 0.462 4.782 4.320 0.000 0.000 0.318 147 A C -2.490 175.137 177.584 0.071 0.000 0.990 147 A CA -1.294 50.792 52.037 0.082 0.000 0.885 147 A CB 0.080 19.124 19.000 0.073 0.000 1.090 147 A HN 0.041 nan 8.150 nan 0.000 0.479 148 P HA 0.291 nan 4.420 nan 0.000 0.275 148 P C -0.748 176.602 177.300 0.084 0.000 1.227 148 P CA -0.021 63.115 63.100 0.061 0.000 0.781 148 P CB 0.876 32.595 31.700 0.031 0.000 0.906 149 R N 1.661 122.228 120.500 0.112 0.000 2.358 149 R HA 0.455 4.795 4.340 0.000 0.000 0.309 149 R C -0.741 175.742 176.300 0.305 0.000 1.026 149 R CA -0.821 55.403 56.100 0.207 0.000 0.909 149 R CB 1.704 32.080 30.300 0.127 0.000 1.153 149 R HN 0.306 nan 8.270 nan 0.000 0.515 150 V N 3.591 123.638 119.914 0.222 0.000 2.472 150 V HA 0.350 4.470 4.120 0.000 0.000 0.290 150 V C 0.041 176.066 176.094 -0.115 0.000 1.037 150 V CA -0.856 61.498 62.300 0.089 0.000 0.908 150 V CB 1.508 33.334 31.823 0.005 0.000 0.985 150 V HN 0.670 nan 8.190 nan 0.000 0.454 151 R N 5.351 125.662 120.500 -0.315 0.000 2.449 151 R HA 0.237 4.577 4.340 0.000 0.000 0.296 151 R C -0.164 175.949 176.300 -0.310 0.000 1.047 151 R CA -0.359 55.367 56.100 -0.623 0.000 1.018 151 R CB 0.379 30.433 30.300 -0.409 0.000 0.962 151 R HN 0.848 nan 8.270 nan 0.000 0.428 152 L N 5.256 126.309 121.223 -0.283 0.000 2.615 152 L HA -0.029 4.311 4.340 0.000 0.000 0.284 152 L C 1.185 177.988 176.870 -0.111 0.000 1.237 152 L CA 1.832 56.581 54.840 -0.153 0.000 0.905 152 L CB 0.345 42.336 42.059 -0.113 0.000 1.149 152 L HN 1.096 nan 8.230 nan 0.000 0.499 153 G N 2.210 110.962 108.800 -0.080 0.000 2.225 153 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 153 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 153 G C 0.201 175.073 174.900 -0.047 0.000 0.988 153 G CA 0.348 45.415 45.100 -0.056 0.000 0.625 153 G HN 0.636 nan 8.290 nan 0.000 0.527 154 Q N 0.766 120.530 119.800 -0.060 0.000 2.199 154 Q HA 0.583 4.923 4.340 0.000 0.000 0.232 154 Q C -0.524 175.469 176.000 -0.011 0.000 0.969 154 Q CA -0.373 55.407 55.803 -0.039 0.000 0.925 154 Q CB 0.670 29.371 28.738 -0.061 0.000 1.198 154 Q HN 0.245 nan 8.270 nan 0.000 0.494 155 D N 0.373 120.787 120.400 0.023 0.000 2.210 155 D HA 0.513 5.153 4.640 0.000 0.000 0.249 155 D C -1.203 175.107 176.300 0.018 0.000 1.078 155 D CA -0.075 53.971 54.000 0.078 0.000 0.875 155 D CB 1.291 42.220 40.800 0.215 0.000 1.175 155 D HN 0.522 nan 8.370 nan 0.000 0.440 156 A N 2.462 125.293 122.820 0.017 0.000 2.276 156 A HA 0.540 4.860 4.320 0.000 0.000 0.316 156 A C -0.849 176.711 177.584 -0.042 0.000 1.229 156 A CA -0.560 51.459 52.037 -0.031 0.000 0.851 156 A CB 0.340 19.302 19.000 -0.064 0.000 1.165 156 A HN 0.441 nan 8.150 nan 0.000 0.513 157 L N 3.538 124.718 121.223 -0.071 0.000 2.301 157 L HA 0.332 4.672 4.340 0.000 0.000 0.278 157 L C -0.467 176.391 176.870 -0.021 0.000 1.022 157 L CA 0.265 55.062 54.840 -0.072 0.000 0.854 157 L CB 1.130 43.103 42.059 -0.143 0.000 1.226 157 L HN 0.629 nan 8.230 nan 0.000 0.429 158 L N 2.648 123.862 121.223 -0.015 0.000 2.363 158 L HA 0.211 4.551 4.340 0.000 0.000 0.286 158 L C 0.351 177.318 176.870 0.163 0.000 1.106 158 L CA -0.512 54.340 54.840 0.021 0.000 0.859 158 L CB 0.284 42.252 42.059 -0.152 0.000 1.223 158 L HN 0.540 nan 8.230 nan 0.000 0.446 159 D N 3.738 124.240 120.400 0.170 0.000 2.488 159 D HA 0.283 4.923 4.640 0.000 0.000 0.238 159 D C -0.800 175.681 176.300 0.302 0.000 1.138 159 D CA 0.193 54.319 54.000 0.209 0.000 0.873 159 D CB 0.820 41.716 40.800 0.159 0.000 1.183 159 D HN 0.296 nan 8.370 nan 0.000 0.458 160 L N 3.178 124.590 121.223 0.315 0.000 2.588 160 L HA 0.436 4.776 4.340 0.000 0.000 0.263 160 L C -1.250 175.784 176.870 0.273 0.000 0.935 160 L CA -0.162 54.863 54.840 0.309 0.000 0.891 160 L CB 1.647 43.977 42.059 0.453 0.000 1.318 160 L HN 0.606 nan 8.230 nan 0.000 0.409 161 S N 2.804 118.633 115.700 0.216 0.000 2.632 161 S HA 0.970 5.440 4.470 0.000 0.000 0.289 161 S C -0.797 173.971 174.600 0.281 0.000 1.115 161 S CA -0.587 57.740 58.200 0.212 0.000 0.889 161 S CB 2.133 65.402 63.200 0.115 0.000 1.116 161 S HN 0.864 nan 8.310 nan 0.000 0.486 162 F N -1.961 117.983 119.950 -0.010 0.000 2.711 162 F HA 0.966 5.493 4.527 0.000 0.000 0.313 162 F C -1.125 174.720 175.800 0.075 0.000 1.141 162 F CA -1.125 56.868 58.000 -0.012 0.000 0.941 162 F CB 1.082 40.020 39.000 -0.102 0.000 1.349 162 F HN 0.996 nan 8.300 nan 0.000 0.464 163 A N 1.344 124.296 122.820 0.220 0.000 2.488 163 A HA 0.705 5.025 4.320 0.000 0.000 0.298 163 A C -2.659 175.181 177.584 0.427 0.000 1.044 163 A CA -0.642 51.524 52.037 0.215 0.000 0.693 163 A CB 1.282 20.356 19.000 0.124 0.000 1.272 163 A HN 1.212 nan 8.150 nan 0.000 0.402 164 Y N 2.164 122.672 120.300 0.346 0.000 2.406 164 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 164 Y C -0.849 175.194 175.900 0.239 0.000 0.975 164 Y CA -1.422 56.901 58.100 0.371 0.000 1.056 164 Y CB 2.185 41.013 38.460 0.613 0.000 1.210 164 Y HN 0.670 nan 8.280 nan 0.000 0.448 165 M N 10.599 130.007 119.600 -0.320 0.000 2.036 165 M HA 0.488 4.968 4.480 0.000 0.000 0.337 165 M C -2.796 173.044 176.300 -0.766 0.000 1.012 165 M CA -2.964 52.078 55.300 -0.431 0.000 0.962 165 M CB 0.649 33.099 32.600 -0.251 0.000 1.423 165 M HN 0.378 nan 8.290 nan 0.000 0.405 166 P HA 0.281 nan 4.420 nan 0.000 0.272 166 P C -2.711 174.520 177.300 -0.115 0.000 1.230 166 P CA -0.988 61.821 63.100 -0.485 0.000 0.788 166 P CB -0.616 31.140 31.700 0.093 0.000 0.949 167 P HA 0.100 nan 4.420 nan 0.000 0.271 167 P C 0.876 178.221 177.300 0.076 0.000 1.233 167 P CA 0.209 63.365 63.100 0.094 0.000 0.764 167 P CB -0.099 31.704 31.700 0.172 0.000 0.825 168 T N -1.804 112.758 114.554 0.013 0.000 3.107 168 T HA -0.014 4.336 4.350 0.000 0.000 0.249 168 T C 1.757 176.449 174.700 -0.013 0.000 1.096 168 T CA 0.355 62.445 62.100 -0.016 0.000 1.012 168 T CB -0.257 68.558 68.868 -0.089 0.000 0.977 168 T HN 0.222 nan 8.240 nan 0.000 0.527 169 S N 1.999 117.709 115.700 0.016 0.000 2.398 169 S HA -0.171 4.299 4.470 0.000 0.000 0.220 169 S C 1.868 176.484 174.600 0.027 0.000 1.038 169 S CA 1.406 59.616 58.200 0.018 0.000 1.080 169 S CB -0.268 62.955 63.200 0.039 0.000 1.039 169 S HN 0.527 nan 8.310 nan 0.000 0.419 170 E N 0.830 121.066 120.200 0.060 0.000 2.474 170 E HA 0.303 4.653 4.350 0.000 0.000 0.195 170 E C 0.407 177.067 176.600 0.101 0.000 1.039 170 E CA 0.170 56.612 56.400 0.070 0.000 0.881 170 E CB -0.162 29.585 29.700 0.078 0.000 0.970 170 E HN 0.487 nan 8.360 nan 0.000 0.486 171 A N 1.796 124.690 122.820 0.124 0.000 2.507 171 A HA 0.393 4.713 4.320 0.000 0.000 0.281 171 A C 0.403 178.105 177.584 0.196 0.000 1.154 171 A CA 0.895 53.065 52.037 0.222 0.000 0.828 171 A CB -0.513 18.650 19.000 0.272 0.000 1.069 171 A HN 0.181 nan 8.150 nan 0.000 0.522 178 G N 0.254 108.949 108.800 -0.177 0.000 2.489 178 G HA2 0.521 4.481 3.960 0.000 0.000 0.271 178 G HA3 0.521 4.481 3.960 0.000 0.000 0.271 178 G C -2.327 172.242 174.900 -0.553 0.000 1.427 178 G CA -0.893 44.084 45.100 -0.205 0.000 1.057 178 G HN 0.501 nan 8.290 nan 0.000 0.532 179 P HA 0.163 nan 4.420 nan 0.000 0.266 179 P C -2.389 174.333 177.300 -0.964 0.000 1.195 179 P CA -0.609 61.092 63.100 -2.331 0.000 0.768 179 P CB 0.776 30.614 31.700 -3.103 0.000 0.838 180 P HA 0.360 nan 4.420 nan 0.000 0.276 180 P C -2.686 174.833 177.300 0.365 0.000 1.261 180 P CA -2.180 60.928 63.100 0.014 0.000 0.800 180 P CB -0.817 30.966 31.700 0.138 0.000 1.066 181 P HA 0.208 nan 4.420 nan 0.000 0.271 181 P C -0.734 176.768 177.300 0.336 0.000 1.218 181 P CA 0.414 63.668 63.100 0.257 0.000 0.780 181 P CB 0.094 31.853 31.700 0.099 0.000 0.901 182 F N -0.701 119.313 119.950 0.107 0.000 2.664 182 F HA 0.866 5.393 4.527 0.000 0.000 0.317 182 F C -0.402 175.380 175.800 -0.030 0.000 1.108 182 F CA -1.241 56.760 58.000 0.002 0.000 0.957 182 F CB 0.902 39.828 39.000 -0.124 0.000 1.365 182 F HN 0.330 nan 8.300 nan 0.000 0.475 183 G N 0.982 109.862 108.800 0.134 0.000 2.452 183 G HA2 0.645 4.605 3.960 0.000 0.000 0.324 183 G HA3 0.645 4.605 3.960 0.000 0.000 0.324 183 G C -2.508 172.528 174.900 0.226 0.000 1.214 183 G CA -0.932 44.230 45.100 0.104 0.000 0.947 183 G HN 0.898 nan 8.290 nan 0.000 0.478 184 L N 0.597 121.921 121.223 0.169 0.000 2.410 184 L HA 0.765 5.105 4.340 0.000 0.000 0.270 184 L C -0.677 176.285 176.870 0.153 0.000 0.983 184 L CA -0.714 54.207 54.840 0.135 0.000 0.822 184 L CB 2.186 44.340 42.059 0.157 0.000 1.285 184 L HN 0.589 nan 8.230 nan 0.000 0.409 185 E N 4.106 124.349 120.200 0.073 0.000 2.275 185 E HA 0.330 4.680 4.350 0.000 0.000 0.270 185 E C -2.180 174.346 176.600 -0.124 0.000 0.882 185 E CA -0.510 55.931 56.400 0.067 0.000 0.758 185 E CB 1.255 31.143 29.700 0.313 0.000 1.195 185 E HN 0.692 nan 8.360 nan 0.000 0.419 186 W N 3.883 125.136 121.300 -0.078 0.000 2.702 186 W HA 0.485 5.145 4.660 -0.000 0.000 0.331 186 W C -0.031 176.373 176.519 -0.192 0.000 1.049 186 W CA -0.607 56.605 57.345 -0.221 0.000 1.230 186 W CB 1.676 30.796 29.460 -0.567 0.000 1.408 186 W HN 0.497 nan 8.180 nan 0.000 0.492 187 R N 1.586 122.142 120.500 0.093 0.000 2.739 187 R HA 0.728 5.068 4.340 0.000 0.000 0.271 187 R C -1.491 174.728 176.300 -0.135 0.000 1.010 187 R CA -1.317 54.787 56.100 0.006 0.000 0.897 187 R CB 1.977 32.287 30.300 0.016 0.000 1.236 187 R HN 0.534 nan 8.270 nan 0.000 0.466 188 R N 1.813 122.178 120.500 -0.224 0.000 2.387 188 R HA 0.263 4.603 4.340 0.000 0.000 0.314 188 R C -1.214 175.018 176.300 -0.113 0.000 0.958 188 R CA -0.497 55.317 56.100 -0.476 0.000 0.846 188 R CB 1.917 31.831 30.300 -0.643 0.000 1.147 188 R HN 0.773 nan 8.270 nan 0.000 0.447 189 Q N 2.148 121.904 119.800 -0.074 0.000 2.345 189 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 189 Q C -1.649 174.418 176.000 0.111 0.000 1.054 189 Q CA -0.787 55.041 55.803 0.043 0.000 0.835 189 Q CB 1.417 30.162 28.738 0.012 0.000 1.339 189 Q HN 0.629 nan 8.270 nan 0.000 0.447 190 H N 4.934 124.032 119.070 0.047 0.000 3.240 190 H HA 0.193 4.749 4.556 0.000 0.000 0.329 190 H C -1.022 174.335 175.328 0.049 0.000 1.024 190 H CA -0.253 55.825 56.048 0.051 0.000 1.487 190 H CB 0.440 30.240 29.762 0.064 0.000 1.909 190 H HN 0.838 nan 8.280 nan 0.000 0.465 191 L N 4.558 125.789 121.223 0.014 0.000 3.755 191 L HA -0.285 4.055 4.340 0.000 0.000 0.587 191 L C 1.334 178.246 176.870 0.070 0.000 1.235 191 L CA 0.978 55.859 54.840 0.069 0.000 0.876 191 L CB -1.381 40.797 42.059 0.199 0.000 1.431 191 L HN 1.063 nan 8.230 nan 0.000 0.840 192 G N 0.240 109.058 108.800 0.030 0.000 2.216 192 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 192 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 192 G C 0.436 175.346 174.900 0.018 0.000 0.981 192 G CA 1.192 46.303 45.100 0.019 0.000 0.658 192 G HN 0.551 nan 8.290 nan 0.000 0.539 193 K N 0.813 121.241 120.400 0.048 0.000 2.292 193 K HA 0.542 4.862 4.320 0.000 0.000 0.270 193 K C 0.531 177.125 176.600 -0.010 0.000 1.062 193 K CA 0.144 56.435 56.287 0.007 0.000 0.916 193 K CB 1.529 34.068 32.500 0.065 0.000 1.166 193 K HN 0.257 nan 8.250 nan 0.000 0.458 194 G N 2.013 110.750 108.800 -0.105 0.000 2.388 194 G HA2 0.316 4.276 3.960 0.000 0.000 0.330 194 G HA3 0.316 4.276 3.960 0.000 0.000 0.330 194 G C -1.181 173.571 174.900 -0.248 0.000 1.142 194 G CA -0.476 44.576 45.100 -0.079 0.000 0.908 194 G HN 0.568 nan 8.290 nan 0.000 0.473 195 H N 1.483 120.546 119.070 -0.011 0.000 2.587 195 H HA 0.243 4.799 4.556 0.000 0.000 0.325 195 H C -0.046 175.275 175.328 -0.012 0.000 1.012 195 H CA -0.865 55.180 56.048 -0.006 0.000 1.213 195 H CB 1.950 31.709 29.762 -0.005 0.000 1.431 195 H HN 0.337 nan 8.280 nan 0.000 0.492 196 L N 4.992 126.253 121.223 0.063 0.000 2.477 196 L HA 0.030 4.370 4.340 0.000 0.000 0.272 196 L C 0.006 176.909 176.870 0.055 0.000 1.157 196 L CA 0.640 55.496 54.840 0.026 0.000 0.889 196 L CB -0.333 41.703 42.059 -0.039 0.000 1.158 196 L HN 0.872 nan 8.230 nan 0.000 0.473 197 L N 5.939 127.217 121.223 0.092 0.000 2.425 197 L HA 0.267 4.607 4.340 0.000 0.000 0.215 197 L C 0.460 177.435 176.870 0.175 0.000 1.065 197 L CA 0.271 55.214 54.840 0.170 0.000 0.842 197 L CB 0.220 42.471 42.059 0.321 0.000 1.033 197 L HN 0.523 nan 8.230 nan 0.000 0.474 198 L N -0.365 120.958 121.223 0.167 0.000 2.506 198 L HA 0.807 5.147 4.340 0.000 0.000 0.257 198 L C -1.915 174.933 176.870 -0.037 0.000 0.964 198 L CA -0.464 54.449 54.840 0.122 0.000 0.836 198 L CB 2.359 44.632 42.059 0.356 0.000 1.384 198 L HN -0.114 nan 8.230 nan 0.000 0.410 199 A N 3.017 125.721 122.820 -0.193 0.000 2.547 199 A HA 0.992 5.312 4.320 0.000 0.000 0.297 199 A C -1.527 175.889 177.584 -0.281 0.000 1.056 199 A CA 0.179 51.967 52.037 -0.416 0.000 0.688 199 A CB 1.837 20.145 19.000 -1.153 0.000 1.282 199 A HN 1.338 nan 8.150 nan 0.000 0.400 200 A N 0.586 123.314 122.820 -0.154 0.000 2.612 200 A HA 0.883 5.203 4.320 0.000 0.000 0.293 200 A C -0.397 177.126 177.584 -0.100 0.000 1.075 200 A CA 0.139 52.109 52.037 -0.111 0.000 0.680 200 A CB 1.244 20.191 19.000 -0.089 0.000 1.279 200 A HN 2.145 nan 8.150 nan 0.000 0.411 201 T N 0.132 114.598 114.554 -0.147 0.000 3.418 201 T HA 0.548 4.898 4.350 0.000 0.000 0.315 201 T C -2.884 171.634 174.700 -0.303 0.000 1.447 201 T CA -1.393 60.569 62.100 -0.230 0.000 1.641 201 T CB 0.507 69.338 68.868 -0.062 0.000 0.904 201 T HN 0.448 nan 8.240 nan 0.000 0.640 202 P HA 0.282 nan 4.420 nan 0.000 0.262 202 P C 1.146 178.336 177.300 -0.184 0.000 1.182 202 P CA 1.135 64.049 63.100 -0.310 0.000 0.761 202 P CB 0.437 31.935 31.700 -0.338 0.000 0.795 203 G N 1.683 110.454 108.800 -0.049 0.000 2.176 203 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 203 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 203 G C -0.438 174.465 174.900 0.005 0.000 0.986 203 G CA -0.030 45.083 45.100 0.021 0.000 0.643 203 G HN 0.608 nan 8.290 nan 0.000 0.522 204 L N 1.818 123.026 121.223 -0.026 0.000 2.529 204 L HA 0.505 4.845 4.340 0.000 0.000 0.260 204 L C -0.500 176.358 176.870 -0.019 0.000 0.997 204 L CA -1.151 53.681 54.840 -0.015 0.000 0.885 204 L CB 0.900 42.950 42.059 -0.015 0.000 1.185 204 L HN 0.121 nan 8.230 nan 0.000 0.442 205 N N 3.172 121.865 118.700 -0.011 0.000 2.414 205 N HA 0.442 5.182 4.740 0.000 0.000 0.268 205 N C 0.153 175.659 175.510 -0.006 0.000 1.286 205 N CA 0.744 53.787 53.050 -0.012 0.000 0.896 205 N CB 1.198 39.681 38.487 -0.007 0.000 1.093 205 N HN 0.792 nan 8.380 nan 0.000 0.480 206 G N 0.724 109.521 108.800 -0.005 0.000 2.687 206 G HA2 0.254 4.214 3.960 0.000 0.000 0.291 206 G HA3 0.254 4.214 3.960 0.000 0.000 0.291 206 G C -1.290 173.615 174.900 0.009 0.000 1.420 206 G CA -0.458 44.647 45.100 0.008 0.000 0.796 206 G HN 0.345 nan 8.290 nan 0.000 0.485 207 Q N 0.958 120.771 119.800 0.021 0.000 2.423 207 Q HA 0.450 4.790 4.340 0.000 0.000 0.235 207 Q C 0.110 176.122 176.000 0.020 0.000 1.100 207 Q CA -0.122 55.689 55.803 0.014 0.000 0.908 207 Q CB 0.365 29.114 28.738 0.017 0.000 1.312 207 Q HN 0.314 nan 8.270 nan 0.000 0.497 208 M N 4.120 123.702 119.600 -0.031 0.000 2.314 208 M HA 0.441 4.921 4.480 0.000 0.000 0.342 208 M C -1.860 174.360 176.300 -0.134 0.000 1.171 208 M CA -2.415 52.820 55.300 -0.108 0.000 1.098 208 M CB 0.260 32.766 32.600 -0.157 0.000 1.559 208 M HN 0.400 nan 8.290 nan 0.000 0.459 209 P HA 0.180 nan 4.420 nan 0.000 0.269 209 P C -0.809 176.401 177.300 -0.151 0.000 1.209 209 P CA -0.216 62.779 63.100 -0.175 0.000 0.776 209 P CB 0.379 31.911 31.700 -0.280 0.000 0.876 210 A N 2.617 125.381 122.820 -0.093 0.000 2.520 210 A HA 0.412 4.732 4.320 0.000 0.000 0.245 210 A C 0.619 178.159 177.584 -0.072 0.000 1.072 210 A CA 0.041 52.034 52.037 -0.074 0.000 0.761 210 A CB -0.538 18.433 19.000 -0.049 0.000 1.004 210 A HN 0.630 nan 8.150 nan 0.000 0.499 211 A N 3.401 126.176 122.820 -0.074 0.000 2.477 211 A HA 0.496 4.816 4.320 0.000 0.000 0.246 211 A C 0.375 177.936 177.584 -0.038 0.000 1.078 211 A CA -0.160 51.843 52.037 -0.056 0.000 0.770 211 A CB 0.127 19.076 19.000 -0.084 0.000 1.011 211 A HN 0.838 nan 8.150 nan 0.000 0.494 212 Q N 0.626 120.428 119.800 0.004 0.000 2.241 212 Q HA 0.340 4.680 4.340 0.000 0.000 0.262 212 Q C -0.047 175.959 176.000 0.009 0.000 1.014 212 Q CA -0.503 55.311 55.803 0.018 0.000 0.885 212 Q CB 0.942 29.715 28.738 0.059 0.000 1.311 212 Q HN 0.868 nan 8.270 nan 0.000 0.461 213 E N 0.323 120.532 120.200 0.014 0.000 2.494 213 E HA -0.299 4.051 4.350 0.000 0.000 0.249 213 E C 0.424 176.977 176.600 -0.079 0.000 1.184 213 E CA 0.450 56.854 56.400 0.007 0.000 0.727 213 E CB -1.685 28.044 29.700 0.049 0.000 1.281 213 E HN 1.066 nan 8.360 nan 0.000 0.405 214 G N -1.206 107.523 108.800 -0.118 0.000 2.175 214 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 214 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 214 G C 0.440 175.142 174.900 -0.329 0.000 0.979 214 G CA 0.466 45.443 45.100 -0.206 0.000 0.663 214 G HN 0.986 nan 8.290 nan 0.000 0.533 215 A N -0.923 121.708 122.820 -0.315 0.000 2.425 215 A HA 0.810 5.130 4.320 0.000 0.000 0.242 215 A C 0.821 178.122 177.584 -0.472 0.000 1.077 215 A CA 0.765 52.489 52.037 -0.522 0.000 0.781 215 A CB 0.880 19.544 19.000 -0.559 0.000 1.020 215 A HN 2.045 nan 8.150 nan 0.000 0.494 216 V N -2.886 116.679 119.914 -0.582 0.000 3.181 216 V HA 1.003 5.123 4.120 0.000 0.000 0.307 216 V C -0.352 175.541 176.094 -0.334 0.000 1.310 216 V CA -0.334 61.722 62.300 -0.406 0.000 1.067 216 V CB 1.190 32.725 31.823 -0.480 0.000 1.081 216 V HN 2.319 nan 8.190 nan 0.000 0.453 217 A N 0.063 122.747 122.820 -0.227 0.000 2.594 217 A HA 0.851 5.171 4.320 0.000 0.000 0.295 217 A C -1.531 175.962 177.584 -0.152 0.000 1.071 217 A CA -0.449 51.547 52.037 -0.068 0.000 0.685 217 A CB 1.506 20.645 19.000 0.230 0.000 1.285 217 A HN 1.037 nan 8.150 nan 0.000 0.405 218 F N 1.632 121.710 119.950 0.214 0.000 2.499 218 F HA 0.512 5.039 4.527 0.000 0.000 0.353 218 F C 1.012 176.953 175.800 0.236 0.000 1.196 218 F CA 0.164 58.280 58.000 0.193 0.000 1.244 218 F CB 0.961 40.057 39.000 0.160 0.000 1.577 218 F HN 0.642 nan 8.300 nan 0.000 0.614 219 A N 2.783 125.790 122.820 0.313 0.000 2.280 219 A HA 0.880 5.200 4.320 0.000 0.000 0.320 219 A C -0.192 177.623 177.584 0.384 0.000 1.366 219 A CA -0.093 52.171 52.037 0.379 0.000 0.938 219 A CB 0.105 19.275 19.000 0.283 0.000 1.157 219 A HN 0.756 nan 8.150 nan 0.000 0.536 220 A N 2.038 125.120 122.820 0.436 0.000 2.586 220 A HA 0.616 4.936 4.320 0.000 0.000 0.291 220 A C -1.445 176.245 177.584 0.177 0.000 1.062 220 A CA -0.701 51.540 52.037 0.340 0.000 0.666 220 A CB 0.333 19.497 19.000 0.273 0.000 1.281 220 A HN 0.813 nan 8.150 nan 0.000 0.421 221 W N 0.914 122.351 121.300 0.228 0.000 2.218 221 W HA 0.351 5.011 4.660 -0.000 0.000 0.326 221 W C 0.376 176.909 176.519 0.024 0.000 1.276 221 W CA -0.065 57.291 57.345 0.018 0.000 1.210 221 W CB 0.773 30.223 29.460 -0.017 0.000 1.143 221 W HN 0.799 nan 8.180 nan 0.000 0.563 222 D N 0.843 121.399 120.400 0.260 0.000 2.264 222 D HA -0.118 4.522 4.640 0.000 0.000 0.208 222 D C 0.275 176.679 176.300 0.173 0.000 0.966 222 D CA 1.505 55.606 54.000 0.168 0.000 0.864 222 D CB 0.019 40.885 40.800 0.110 0.000 0.933 222 D HN 0.483 nan 8.370 nan 0.000 0.499 223 D N -0.659 119.867 120.400 0.211 0.000 2.671 223 D HA 0.024 4.664 4.640 0.000 0.000 0.273 223 D C -1.249 175.127 176.300 0.127 0.000 1.264 223 D CA -0.524 53.573 54.000 0.161 0.000 0.788 223 D CB 1.273 42.164 40.800 0.151 0.000 1.324 223 D HN -0.140 nan 8.370 nan 0.000 0.424 224 D N -0.232 120.219 120.400 0.085 0.000 3.010 224 D HA 0.108 4.748 4.640 0.000 0.000 0.347 224 D C -0.426 175.928 176.300 0.090 0.000 1.340 224 D CA -0.323 53.679 54.000 0.003 0.000 0.858 224 D CB 0.321 41.107 40.800 -0.023 0.000 1.111 224 D HN 0.172 nan 8.370 nan 0.000 0.482 225 E N 1.336 121.675 120.200 0.232 0.000 2.392 225 E HA 0.088 4.438 4.350 0.000 0.000 0.264 225 E C -1.419 175.321 176.600 0.233 0.000 1.024 225 E CA -1.553 54.965 56.400 0.196 0.000 0.903 225 E CB 1.033 30.825 29.700 0.153 0.000 0.963 225 E HN 0.052 nan 8.360 nan 0.000 0.432 226 P HA -0.206 nan 4.420 nan 0.000 0.219 226 P C 0.564 177.699 177.300 -0.275 0.000 1.159 226 P CA 1.966 64.946 63.100 -0.199 0.000 0.944 226 P CB 0.024 31.594 31.700 -0.217 0.000 0.792 227 W N -2.323 119.000 121.300 0.040 0.000 2.975 227 W HA 0.453 5.113 4.660 -0.000 0.000 0.316 227 W C 1.026 177.187 176.519 -0.597 0.000 1.131 227 W CA 0.656 57.951 57.345 -0.084 0.000 1.624 227 W CB 0.216 29.612 29.460 -0.106 0.000 1.038 227 W HN 0.103 nan 8.180 nan 0.000 0.571 228 G N 1.446 109.754 108.800 -0.819 0.000 2.685 228 G HA2 -0.170 3.790 3.960 0.000 0.000 0.387 228 G HA3 -0.170 3.790 3.960 0.000 0.000 0.387 228 G C -2.145 172.298 174.900 -0.761 0.000 1.324 228 G CA -0.968 43.092 45.100 -1.735 0.000 0.878 228 G HN -0.123 nan 8.290 nan 0.000 0.527 229 P HA 0.341 nan 4.420 nan 0.000 0.272 229 P C -0.396 176.492 177.300 -0.686 0.000 1.254 229 P CA 0.138 62.835 63.100 -0.672 0.000 0.795 229 P CB 0.475 31.992 31.700 -0.306 0.000 1.022 230 W N -1.176 120.099 121.300 -0.041 0.000 2.962 230 W HA 0.345 5.005 4.660 0.000 0.000 0.341 230 W C -0.099 176.469 176.519 0.081 0.000 1.155 230 W CA -0.354 56.966 57.345 -0.040 0.000 1.165 230 W CB 1.840 31.116 29.460 -0.307 0.000 1.435 230 W HN 0.325 nan 8.180 nan 0.000 0.546 231 T N -0.829 113.905 114.554 0.300 0.000 2.924 231 T HA 0.904 5.254 4.350 0.000 0.000 0.291 231 T C -0.280 174.354 174.700 -0.111 0.000 1.045 231 T CA -0.549 61.576 62.100 0.043 0.000 1.015 231 T CB 2.589 71.466 68.868 0.013 0.000 1.103 231 T HN 0.646 nan 8.240 nan 0.000 0.496 232 G N 0.677 109.029 108.800 -0.746 0.000 2.682 232 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 232 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 232 G C -1.732 172.866 174.900 -0.504 0.000 1.425 232 G CA -0.779 43.765 45.100 -0.926 0.000 0.807 232 G HN 0.824 nan 8.290 nan 0.000 0.482 233 N N -1.058 117.635 118.700 -0.012 0.000 2.292 233 N HA 0.662 5.402 4.740 0.000 0.000 0.303 233 N C 0.103 175.880 175.510 0.445 0.000 1.140 233 N CA 0.062 53.256 53.050 0.240 0.000 0.788 233 N CB 2.176 40.786 38.487 0.206 0.000 1.361 233 N HN 0.926 nan 8.380 nan 0.000 0.489 234 G N -0.033 109.035 108.800 0.447 0.000 5.284 234 G HA2 0.006 3.966 3.960 0.000 0.000 0.236 234 G HA3 0.006 3.966 3.960 0.000 0.000 0.236 234 G C -0.102 175.178 174.900 0.634 0.000 0.870 234 G CA -0.180 45.219 45.100 0.499 0.000 0.724 234 G HN 0.640 nan 8.290 nan 0.000 0.336 235 T N -1.115 113.757 114.554 0.530 0.000 2.916 235 T HA 0.499 4.849 4.350 0.000 0.000 0.303 235 T C -0.202 174.749 174.700 0.418 0.000 1.025 235 T CA -0.379 62.016 62.100 0.490 0.000 1.142 235 T CB 1.319 70.387 68.868 0.333 0.000 0.947 235 T HN 0.104 nan 8.240 nan 0.000 0.544 236 F N 4.609 124.480 119.950 -0.132 0.000 2.396 236 F HA 0.522 5.049 4.527 -0.000 0.000 0.343 236 F C -0.544 175.163 175.800 -0.155 0.000 1.104 236 F CA -1.355 56.330 58.000 -0.525 0.000 1.161 236 F CB 0.882 38.889 39.000 -1.656 0.000 1.146 236 F HN 0.745 nan 8.300 nan 0.000 0.522 237 W N 9.633 130.525 121.300 -0.680 0.000 2.338 237 W HA 0.452 5.112 4.660 0.000 0.000 0.315 237 W C -2.187 173.902 176.519 -0.715 0.000 1.005 237 W CA -1.807 55.251 57.345 -0.479 0.000 1.380 237 W CB 1.043 30.331 29.460 -0.287 0.000 1.235 237 W HN 0.372 nan 8.180 nan 0.000 0.409 238 L N 10.454 131.557 121.223 -0.201 0.000 2.276 238 L HA 0.566 4.906 4.340 0.000 0.000 0.286 238 L C -1.944 174.896 176.870 -0.051 0.000 1.024 238 L CA -2.275 52.403 54.840 -0.270 0.000 0.826 238 L CB 1.190 43.157 42.059 -0.153 0.000 1.211 238 L HN 0.176 nan 8.230 nan 0.000 0.422 239 P HA 0.129 nan 4.420 nan 0.000 0.275 239 P C -0.644 176.634 177.300 -0.037 0.000 1.227 239 P CA -0.359 62.705 63.100 -0.059 0.000 0.781 239 P CB 0.538 32.126 31.700 -0.188 0.000 0.906 240 R N 0.112 120.610 120.500 -0.004 0.000 2.955 240 R HA -0.118 4.222 4.340 0.000 0.000 0.239 240 R C -0.001 176.285 176.300 -0.024 0.000 0.848 240 R CA 0.029 56.121 56.100 -0.014 0.000 0.586 240 R CB -2.150 28.142 30.300 -0.013 0.000 1.098 240 R HN 0.311 nan 8.270 nan 0.000 0.499 241 V N 1.134 121.023 119.914 -0.042 0.000 2.720 241 V HA -0.101 4.019 4.120 0.000 0.000 0.307 241 V C 0.926 176.978 176.094 -0.069 0.000 1.071 241 V CA 0.637 62.893 62.300 -0.072 0.000 1.199 241 V CB 1.023 32.801 31.823 -0.076 0.000 0.900 241 V HN 0.412 nan 8.190 nan 0.000 0.494 242 Q N 4.878 124.625 119.800 -0.087 0.000 2.416 242 Q HA 0.405 4.745 4.340 0.000 0.000 0.279 242 Q C -1.994 173.948 176.000 -0.097 0.000 1.101 242 Q CA -1.657 54.137 55.803 -0.014 0.000 0.830 242 Q CB 2.340 31.245 28.738 0.277 0.000 1.402 242 Q HN 0.325 nan 8.270 nan 0.000 0.445 243 P HA -0.152 nan 4.420 nan 0.000 0.217 243 P C 0.445 177.752 177.300 0.011 0.000 1.148 243 P CA 1.132 64.099 63.100 -0.222 0.000 0.828 243 P CB -0.012 31.372 31.700 -0.527 0.000 0.783 244 F N -0.440 119.475 119.950 -0.058 0.000 2.451 244 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 244 F C 1.440 177.248 175.800 0.013 0.000 1.101 244 F CA 0.821 58.809 58.000 -0.021 0.000 1.436 244 F CB -1.513 37.461 39.000 -0.044 0.000 1.074 244 F HN -0.076 nan 8.300 nan 0.000 0.553 245 Q N 0.717 120.105 119.800 -0.687 0.000 2.360 245 Q HA 0.082 4.422 4.340 0.000 0.000 0.202 245 Q C 0.239 176.229 176.000 -0.017 0.000 0.915 245 Q CA -0.107 55.401 55.803 -0.492 0.000 0.943 245 Q CB 0.095 28.496 28.738 -0.561 0.000 1.064 245 Q HN 0.558 nan 8.270 nan 0.000 0.511 246 E N -0.085 120.125 120.200 0.017 0.000 2.390 246 E HA 0.326 4.676 4.350 0.000 0.000 0.261 246 E C 0.158 176.883 176.600 0.208 0.000 1.076 246 E CA 0.366 56.853 56.400 0.145 0.000 0.905 246 E CB 0.562 30.355 29.700 0.154 0.000 0.984 246 E HN 0.275 nan 8.360 nan 0.000 0.427 247 G N 1.381 110.341 108.800 0.267 0.000 2.302 247 G HA2 -0.104 3.856 3.960 0.000 0.000 0.276 247 G HA3 -0.104 3.856 3.960 0.000 0.000 0.276 247 G C -1.022 174.046 174.900 0.279 0.000 1.316 247 G CA -0.594 44.646 45.100 0.234 0.000 0.988 247 G HN 0.482 nan 8.290 nan 0.000 0.479 248 T N 1.114 115.761 114.554 0.154 0.000 2.743 248 T HA 0.579 4.929 4.350 0.000 0.000 0.293 248 T C -0.909 173.836 174.700 0.075 0.000 0.945 248 T CA 0.387 62.578 62.100 0.152 0.000 1.030 248 T CB 0.614 69.522 68.868 0.066 0.000 0.912 248 T HN 0.399 nan 8.240 nan 0.000 0.483 249 Y N 2.470 122.831 120.300 0.100 0.000 2.352 249 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 249 Y C -0.369 175.596 175.900 0.109 0.000 0.992 249 Y CA -1.268 56.909 58.100 0.128 0.000 1.100 249 Y CB 1.243 39.814 38.460 0.185 0.000 1.192 249 Y HN 0.366 nan 8.280 nan 0.000 0.458 250 L N 3.340 124.642 121.223 0.133 0.000 2.341 250 L HA 0.773 5.113 4.340 0.000 0.000 0.278 250 L C -0.355 176.385 176.870 -0.217 0.000 1.005 250 L CA -0.676 54.155 54.840 -0.016 0.000 0.818 250 L CB 1.755 43.794 42.059 -0.034 0.000 1.259 250 L HN 0.701 nan 8.230 nan 0.000 0.418 251 A N 1.866 124.390 122.820 -0.494 0.000 2.331 251 A HA 0.888 5.208 4.320 0.000 0.000 0.320 251 A C -0.511 176.731 177.584 -0.571 0.000 1.138 251 A CA -0.400 51.033 52.037 -1.006 0.000 0.790 251 A CB 0.988 18.890 19.000 -1.829 0.000 1.206 251 A HN 0.603 nan 8.150 nan 0.000 0.470 252 T N 2.374 116.641 114.554 -0.479 0.000 2.861 252 T HA 0.559 4.909 4.350 0.000 0.000 0.287 252 T C -0.762 173.729 174.700 -0.349 0.000 1.003 252 T CA -0.109 61.778 62.100 -0.355 0.000 0.977 252 T CB 0.897 69.608 68.868 -0.260 0.000 0.996 252 T HN 0.391 nan 8.240 nan 0.000 0.448 253 I N 2.798 123.122 120.570 -0.410 0.000 2.412 253 I HA 0.398 4.568 4.170 0.000 0.000 0.296 253 I C -0.212 175.672 176.117 -0.389 0.000 0.987 253 I CA -0.496 60.561 61.300 -0.405 0.000 1.180 253 I CB 1.271 38.903 38.000 -0.612 0.000 1.340 253 I HN 0.629 nan 8.210 nan 0.000 0.455 254 H N 5.609 124.610 119.070 -0.117 0.000 2.495 254 H HA 0.790 5.346 4.556 0.000 0.000 0.348 254 H C -0.966 174.338 175.328 -0.039 0.000 1.113 254 H CA -0.474 55.530 56.048 -0.073 0.000 1.195 254 H CB 1.622 31.344 29.762 -0.067 0.000 1.521 254 H HN 0.388 nan 8.280 nan 0.000 0.509 255 L N 3.714 124.978 121.223 0.069 0.000 2.350 255 L HA 0.435 4.775 4.340 0.000 0.000 0.260 255 L C -2.384 174.533 176.870 0.079 0.000 1.015 255 L CA -2.388 52.464 54.840 0.020 0.000 0.821 255 L CB 2.420 44.368 42.059 -0.186 0.000 1.370 255 L HN 0.478 nan 8.230 nan 0.000 0.416 256 P HA -0.048 nan 4.420 nan 0.000 0.258 256 P C -0.827 176.656 177.300 0.305 0.000 1.172 256 P CA 0.732 63.939 63.100 0.179 0.000 0.762 256 P CB -0.090 31.774 31.700 0.272 0.000 0.764 257 Y N -0.223 120.095 120.300 0.029 0.000 4.916 257 Y HA -0.264 4.286 4.550 -0.000 0.000 0.247 257 Y C 0.429 176.350 175.900 0.034 0.000 0.962 257 Y CA 0.614 58.717 58.100 0.005 0.000 1.933 257 Y CB -1.929 36.522 38.460 -0.015 0.000 1.451 257 Y HN 0.290 nan 8.280 nan 0.000 0.539 258 L N 1.651 122.976 121.223 0.170 0.000 2.381 258 L HA 0.636 4.976 4.340 0.000 0.000 0.268 258 L C -0.400 176.489 176.870 0.031 0.000 0.997 258 L CA -0.908 54.009 54.840 0.129 0.000 0.818 258 L CB 2.045 44.137 42.059 0.055 0.000 1.310 258 L HN 0.001 nan 8.230 nan 0.000 0.416 259 Q N 1.751 121.529 119.800 -0.037 0.000 2.340 259 Q HA 0.713 5.053 4.340 0.000 0.000 0.276 259 Q C -1.246 174.614 176.000 -0.233 0.000 1.048 259 Q CA -0.811 54.862 55.803 -0.216 0.000 0.832 259 Q CB 2.843 31.399 28.738 -0.303 0.000 1.373 259 Q HN 0.691 nan 8.270 nan 0.000 0.409 260 G N 1.102 109.745 108.800 -0.261 0.000 2.566 260 G HA2 0.518 4.478 3.960 0.000 0.000 0.311 260 G HA3 0.518 4.478 3.960 0.000 0.000 0.311 260 G C -1.511 173.265 174.900 -0.207 0.000 1.322 260 G CA -0.428 44.552 45.100 -0.200 0.000 0.969 260 G HN 0.510 nan 8.290 nan 0.000 0.490 261 Q N 0.435 120.145 119.800 -0.149 0.000 2.356 261 Q HA 0.646 4.987 4.340 0.000 0.000 0.270 261 Q C -0.764 175.171 176.000 -0.108 0.000 1.058 261 Q CA -0.830 54.883 55.803 -0.151 0.000 0.802 261 Q CB 2.687 31.354 28.738 -0.118 0.000 1.303 261 Q HN 0.664 nan 8.270 nan 0.000 0.444 262 V N -0.211 119.622 119.914 -0.135 0.000 2.914 262 V HA 0.750 4.870 4.120 0.000 0.000 0.314 262 V C -0.571 175.494 176.094 -0.048 0.000 1.084 262 V CA -0.590 61.665 62.300 -0.076 0.000 0.963 262 V CB 1.996 33.777 31.823 -0.069 0.000 1.025 262 V HN 0.720 nan 8.190 nan 0.000 0.432 263 T N 4.850 119.414 114.554 0.016 0.000 2.797 263 T HA 0.789 5.139 4.350 0.000 0.000 0.279 263 T C -0.767 174.000 174.700 0.113 0.000 0.991 263 T CA -0.179 61.959 62.100 0.064 0.000 0.979 263 T CB 1.120 70.023 68.868 0.058 0.000 0.943 263 T HN 0.562 nan 8.240 nan 0.000 0.444 264 L N 2.844 124.174 121.223 0.179 0.000 2.354 264 L HA 0.646 4.986 4.340 0.000 0.000 0.269 264 L C -0.090 176.905 176.870 0.208 0.000 1.005 264 L CA -0.734 54.222 54.840 0.194 0.000 0.819 264 L CB 1.875 44.080 42.059 0.244 0.000 1.311 264 L HN 0.458 nan 8.230 nan 0.000 0.423 265 E N 2.045 122.341 120.200 0.161 0.000 2.149 265 E HA 0.439 4.789 4.350 0.000 0.000 0.255 265 E C -1.511 175.174 176.600 0.142 0.000 0.888 265 E CA -0.523 55.975 56.400 0.163 0.000 0.742 265 E CB 1.034 30.809 29.700 0.125 0.000 1.164 265 E HN 0.386 nan 8.360 nan 0.000 0.422 266 L N 3.599 124.922 121.223 0.167 0.000 2.281 266 L HA 0.698 5.038 4.340 0.000 0.000 0.285 266 L C -0.749 176.208 176.870 0.145 0.000 1.074 266 L CA -0.183 54.717 54.840 0.100 0.000 0.817 266 L CB 0.912 42.954 42.059 -0.027 0.000 1.168 266 L HN 0.544 nan 8.230 nan 0.000 0.434 267 A N 5.288 128.194 122.820 0.143 0.000 2.330 267 A HA 0.768 5.088 4.320 0.000 0.000 0.327 267 A C -0.945 176.779 177.584 0.234 0.000 1.155 267 A CA -0.576 51.575 52.037 0.191 0.000 0.803 267 A CB 1.260 20.365 19.000 0.175 0.000 1.208 267 A HN 0.526 nan 8.150 nan 0.000 0.477 268 V N 2.547 122.623 119.914 0.271 0.000 2.630 268 V HA 0.720 4.840 4.120 0.000 0.000 0.305 268 V C -0.653 175.718 176.094 0.461 0.000 1.046 268 V CA -0.270 62.175 62.300 0.240 0.000 0.934 268 V CB 1.241 33.095 31.823 0.051 0.000 1.003 268 V HN 1.002 nan 8.190 nan 0.000 0.451 269 Y N 1.374 121.821 120.300 0.244 0.000 2.592 269 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 269 Y C -1.112 174.939 175.900 0.253 0.000 1.136 269 Y CA -1.387 56.911 58.100 0.330 0.000 1.042 269 Y CB 1.716 40.328 38.460 0.253 0.000 1.325 269 Y HN 0.544 nan 8.280 nan 0.000 0.457 270 K N 4.823 125.407 120.400 0.307 0.000 2.615 270 K HA 0.466 4.786 4.320 0.000 0.000 0.249 270 K C -3.257 173.517 176.600 0.289 0.000 0.977 270 K CA -2.120 54.255 56.287 0.148 0.000 0.833 270 K CB 2.454 35.029 32.500 0.124 0.000 1.208 270 K HN 0.539 nan 8.250 nan 0.000 0.443 271 P HA 0.159 nan 4.420 nan 0.000 0.275 271 P C -2.701 174.671 177.300 0.121 0.000 1.228 271 P CA -1.264 61.957 63.100 0.202 0.000 0.786 271 P CB 0.568 32.391 31.700 0.206 0.000 0.927 272 P HA 0.253 nan 4.420 nan 0.000 0.278 272 P C -0.567 176.739 177.300 0.011 0.000 1.238 272 P CA -0.289 62.828 63.100 0.029 0.000 0.794 272 P CB 1.056 32.631 31.700 -0.209 0.000 0.955 273 K N 1.374 121.802 120.400 0.047 0.000 2.227 273 K HA 0.424 4.744 4.320 0.000 0.000 0.280 273 K C -0.545 176.045 176.600 -0.017 0.000 1.041 273 K CA -0.771 55.528 56.287 0.019 0.000 0.905 273 K CB 1.116 33.643 32.500 0.045 0.000 1.068 273 K HN 0.242 nan 8.250 nan 0.000 0.470 274 V N 2.622 122.506 119.914 -0.051 0.000 2.459 274 V HA 0.388 4.508 4.120 0.000 0.000 0.295 274 V C -0.360 175.692 176.094 -0.070 0.000 1.029 274 V CA -0.581 61.667 62.300 -0.087 0.000 0.874 274 V CB 1.393 33.134 31.823 -0.137 0.000 0.985 274 V HN 0.973 nan 8.190 nan 0.000 0.438 275 S N 4.955 120.614 115.700 -0.069 0.000 2.556 275 S HA 0.812 5.282 4.470 0.000 0.000 0.271 275 S C -1.271 173.302 174.600 -0.046 0.000 1.135 275 S CA -0.868 57.304 58.200 -0.046 0.000 0.858 275 S CB 1.711 64.898 63.200 -0.022 0.000 1.114 275 S HN 0.442 nan 8.310 nan 0.000 0.468 276 L N 1.583 122.795 121.223 -0.020 0.000 2.322 276 L HA 0.726 5.066 4.340 0.000 0.000 0.269 276 L C -0.695 176.186 176.870 0.018 0.000 1.012 276 L CA -0.903 53.943 54.840 0.009 0.000 0.815 276 L CB 1.835 43.920 42.059 0.044 0.000 1.295 276 L HN 0.555 nan 8.230 nan 0.000 0.438 277 M N 2.016 121.632 119.600 0.027 0.000 2.277 277 M HA 0.389 4.869 4.480 0.000 0.000 0.282 277 M C -2.638 173.675 176.300 0.023 0.000 1.074 277 M CA -1.997 53.316 55.300 0.022 0.000 0.954 277 M CB 1.990 34.600 32.600 0.016 0.000 1.672 277 M HN 0.102 nan 8.290 nan 0.000 0.471 278 P HA 0.197 nan 4.420 nan 0.000 0.269 278 P C 0.306 177.621 177.300 0.024 0.000 1.209 278 P CA 0.073 63.185 63.100 0.021 0.000 0.776 278 P CB 0.683 32.394 31.700 0.019 0.000 0.876 279 A N 2.129 124.960 122.820 0.019 0.000 1.969 279 A HA 0.013 4.333 4.320 0.000 0.000 0.218 279 A C 0.855 178.450 177.584 0.018 0.000 1.169 279 A CA 1.878 53.925 52.037 0.017 0.000 0.635 279 A CB -0.976 18.031 19.000 0.011 0.000 0.810 279 A HN 0.643 nan 8.150 nan 0.000 0.445 280 T N -3.211 111.353 114.554 0.017 0.000 2.916 280 T HA 0.653 5.003 4.350 0.000 0.000 0.305 280 T C -0.797 173.912 174.700 0.015 0.000 1.119 280 T CA -0.739 61.369 62.100 0.014 0.000 1.008 280 T CB 1.320 70.193 68.868 0.007 0.000 1.129 280 T HN 0.095 nan 8.240 nan 0.000 0.480 281 L N 1.822 123.053 121.223 0.014 0.000 2.331 281 L HA 0.777 5.117 4.340 0.000 0.000 0.275 281 L C 0.863 177.736 176.870 0.004 0.000 1.022 281 L CA -1.241 53.608 54.840 0.014 0.000 0.812 281 L CB 1.585 43.659 42.059 0.026 0.000 1.257 281 L HN 1.038 nan 8.230 nan 0.000 0.435 282 A N 3.164 125.989 122.820 0.009 0.000 2.259 282 A HA 0.517 4.837 4.320 0.000 0.000 0.278 282 A C 0.057 177.646 177.584 0.008 0.000 1.107 282 A CA -0.466 51.576 52.037 0.008 0.000 0.828 282 A CB 0.372 19.379 19.000 0.012 0.000 1.111 282 A HN 0.757 nan 8.150 nan 0.000 0.498 283 R N -0.681 119.828 120.500 0.014 0.000 2.594 283 R HA 0.467 4.807 4.340 0.000 0.000 0.272 283 R C -0.170 176.148 176.300 0.029 0.000 1.074 283 R CA 0.559 56.674 56.100 0.024 0.000 1.105 283 R CB 0.693 31.016 30.300 0.039 0.000 1.008 283 R HN 0.807 nan 8.270 nan 0.000 0.472 284 A N 1.202 124.045 122.820 0.038 0.000 2.515 284 A HA 0.678 4.998 4.320 0.000 0.000 0.298 284 A C -1.015 176.596 177.584 0.044 0.000 1.059 284 A CA -0.746 51.313 52.037 0.037 0.000 0.698 284 A CB 1.798 20.818 19.000 0.034 0.000 1.289 284 A HN 0.746 nan 8.150 nan 0.000 0.404 285 A N 2.286 125.127 122.820 0.035 0.000 2.340 285 A HA 0.717 5.037 4.320 0.000 0.000 0.268 285 A C -2.432 175.172 177.584 0.034 0.000 1.100 285 A CA -1.371 50.687 52.037 0.033 0.000 0.803 285 A CB -0.513 18.502 19.000 0.025 0.000 1.043 285 A HN 0.556 nan 8.150 nan 0.000 0.488 286 P HA 0.172 nan 4.420 nan 0.000 0.269 286 P C 1.141 178.456 177.300 0.027 0.000 1.205 286 P CA 1.870 64.989 63.100 0.032 0.000 0.780 286 P CB 0.384 32.100 31.700 0.026 0.000 0.858 287 G N -0.323 108.494 108.800 0.027 0.000 2.196 287 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 287 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 287 G C 0.178 175.091 174.900 0.022 0.000 0.975 287 G CA 0.314 45.428 45.100 0.023 0.000 0.648 287 G HN 0.660 nan 8.290 nan 0.000 0.538 288 E N 0.455 120.670 120.200 0.025 0.000 2.216 288 E HA 0.661 5.011 4.350 0.000 0.000 0.279 288 E C 0.329 176.945 176.600 0.026 0.000 0.997 288 E CA -0.221 56.193 56.400 0.023 0.000 0.817 288 E CB 1.023 30.737 29.700 0.024 0.000 1.096 288 E HN 0.577 nan 8.360 nan 0.000 0.393 289 A N 5.724 128.555 122.820 0.018 0.000 2.289 289 A HA 0.445 4.765 4.320 0.000 0.000 0.298 289 A C -2.185 175.404 177.584 0.007 0.000 1.208 289 A CA -1.349 50.696 52.037 0.013 0.000 0.845 289 A CB 0.330 19.331 19.000 0.002 0.000 1.125 289 A HN 0.526 nan 8.150 nan 0.000 0.517 290 P HA 0.245 nan 4.420 nan 0.000 0.272 290 P C -2.704 174.578 177.300 -0.030 0.000 1.240 290 P CA -1.067 62.032 63.100 -0.001 0.000 0.791 290 P CB -0.137 31.573 31.700 0.016 0.000 0.978 291 P HA 0.066 nan 4.420 nan 0.000 0.271 291 P C 0.052 177.318 177.300 -0.056 0.000 1.218 291 P CA -0.008 63.080 63.100 -0.020 0.000 0.780 291 P CB 0.532 32.230 31.700 -0.002 0.000 0.901 292 E N 2.113 122.293 120.200 -0.033 0.000 2.608 292 E HA -0.018 4.332 4.350 0.000 0.000 0.259 292 E C -0.633 175.906 176.600 -0.102 0.000 0.951 292 E CA 0.043 56.403 56.400 -0.066 0.000 0.945 292 E CB 0.036 29.773 29.700 0.061 0.000 0.916 292 E HN 0.354 nan 8.360 nan 0.000 0.477 293 L N 5.923 127.004 121.223 -0.237 0.000 2.289 293 L HA 0.390 4.730 4.340 0.000 0.000 0.285 293 L C -0.070 176.731 176.870 -0.116 0.000 1.049 293 L CA -0.651 54.085 54.840 -0.172 0.000 0.804 293 L CB 1.001 42.904 42.059 -0.260 0.000 1.195 293 L HN 0.541 nan 8.230 nan 0.000 0.428 294 L N 3.762 124.978 121.223 -0.012 0.000 2.298 294 L HA 0.405 4.745 4.340 0.000 0.000 0.284 294 L C -0.679 176.189 176.870 -0.004 0.000 1.013 294 L CA -0.348 54.441 54.840 -0.084 0.000 0.824 294 L CB 1.476 43.484 42.059 -0.086 0.000 1.221 294 L HN 0.722 nan 8.230 nan 0.000 0.418 295 c N 6.982 125.576 118.600 -0.009 0.000 2.203 295 c HA 0.424 4.994 4.570 0.000 0.000 0.325 295 c C 0.205 174.204 174.090 -0.152 0.000 1.156 295 c CA -0.854 55.406 56.329 -0.116 0.000 1.597 295 c CB -0.840 41.450 42.510 -0.367 0.000 2.148 295 c HN 0.721 nan 8.230 nan 0.000 0.472 296 L N 6.531 127.692 121.223 -0.103 0.000 2.313 296 L HA 0.352 4.692 4.340 0.000 0.000 0.282 296 L C -0.095 176.733 176.870 -0.070 0.000 1.092 296 L CA -0.117 54.681 54.840 -0.070 0.000 0.831 296 L CB 1.124 43.165 42.059 -0.029 0.000 1.159 296 L HN 0.409 nan 8.230 nan 0.000 0.442 297 V N 3.082 122.966 119.914 -0.051 0.000 2.257 297 V HA 0.230 4.350 4.120 0.000 0.000 0.269 297 V C 0.122 176.281 176.094 0.107 0.000 1.040 297 V CA -0.331 61.941 62.300 -0.047 0.000 0.813 297 V CB 0.899 32.634 31.823 -0.147 0.000 1.065 297 V HN 0.761 nan 8.190 nan 0.000 0.457 298 S N 2.574 118.337 115.700 0.105 0.000 2.578 298 S HA 0.521 4.991 4.470 0.000 0.000 0.283 298 S C -0.120 174.618 174.600 0.230 0.000 1.195 298 S CA -0.615 57.666 58.200 0.135 0.000 1.050 298 S CB 0.436 63.716 63.200 0.134 0.000 1.012 298 S HN 0.943 nan 8.310 nan 0.000 0.511 299 H N 0.677 119.849 119.070 0.171 0.000 2.252 299 H HA -0.176 4.380 4.556 0.000 0.000 0.309 299 H C -0.540 174.885 175.328 0.162 0.000 0.889 299 H CA 1.137 57.249 56.048 0.107 0.000 1.021 299 H CB -1.605 28.145 29.762 -0.019 0.000 1.597 299 H HN 0.514 nan 8.280 nan 0.000 0.317 300 F N -0.242 119.763 119.950 0.091 0.000 2.611 300 F HA 0.783 5.310 4.527 0.000 0.000 0.324 300 F C -0.939 174.945 175.800 0.140 0.000 1.061 300 F CA -1.690 56.324 58.000 0.023 0.000 0.954 300 F CB 1.662 40.529 39.000 -0.223 0.000 1.301 300 F HN 0.104 nan 8.300 nan 0.000 0.482 301 Y N 1.040 121.439 120.300 0.165 0.000 2.521 301 Y HA 0.553 5.103 4.550 0.000 0.000 0.328 301 Y C -3.146 172.998 175.900 0.408 0.000 1.151 301 Y CA -2.378 55.824 58.100 0.170 0.000 1.054 301 Y CB 2.360 40.878 38.460 0.097 0.000 1.338 301 Y HN 0.465 nan 8.280 nan 0.000 0.453 302 P HA 0.135 nan 4.420 nan 0.000 0.273 302 P C 0.266 177.477 177.300 -0.148 0.000 1.250 302 P CA 0.482 63.031 63.100 -0.919 0.000 0.793 302 P CB 0.952 32.358 31.700 -0.491 0.000 1.011 303 S N -0.154 115.403 115.700 -0.238 0.000 2.383 303 S HA -0.003 4.467 4.470 0.000 0.000 0.227 303 S C 1.290 176.054 174.600 0.273 0.000 1.026 303 S CA 0.712 58.911 58.200 -0.003 0.000 0.981 303 S CB -1.491 61.663 63.200 -0.076 0.000 0.818 303 S HN 0.601 nan 8.310 nan 0.000 0.472 304 G N -0.319 108.562 108.800 0.135 0.000 2.667 304 G HA2 0.416 4.376 3.960 0.000 0.000 0.250 304 G HA3 0.416 4.376 3.960 0.000 0.000 0.250 304 G C 1.006 175.988 174.900 0.138 0.000 1.212 304 G CA -0.193 44.982 45.100 0.125 0.000 0.874 304 G HN 1.415 nan 8.290 nan 0.000 0.561 305 G N -1.571 107.271 108.800 0.070 0.000 2.162 305 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 305 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 305 G C 0.357 175.297 174.900 0.067 0.000 0.976 305 G CA 0.358 45.461 45.100 0.004 0.000 0.655 305 G HN 0.904 nan 8.290 nan 0.000 0.533 306 L N 1.307 122.622 121.223 0.152 0.000 2.281 306 L HA 0.617 4.957 4.340 0.000 0.000 0.285 306 L C 0.027 176.898 176.870 0.001 0.000 1.074 306 L CA 0.250 55.116 54.840 0.042 0.000 0.817 306 L CB 0.531 42.515 42.059 -0.124 0.000 1.168 306 L HN 0.362 nan 8.230 nan 0.000 0.434 307 E N 3.785 123.974 120.200 -0.018 0.000 2.248 307 E HA 0.499 4.849 4.350 0.000 0.000 0.267 307 E C -1.253 175.298 176.600 -0.081 0.000 0.877 307 E CA -0.789 55.607 56.400 -0.007 0.000 0.759 307 E CB 2.928 32.660 29.700 0.054 0.000 1.182 307 E HN 0.331 nan 8.360 nan 0.000 0.418 308 V N 2.642 122.501 119.914 -0.092 0.000 2.417 308 V HA 0.318 4.438 4.120 0.000 0.000 0.291 308 V C -0.439 175.550 176.094 -0.174 0.000 1.024 308 V CA -0.591 61.584 62.300 -0.207 0.000 0.861 308 V CB 1.582 33.275 31.823 -0.216 0.000 0.985 308 V HN 0.658 nan 8.190 nan 0.000 0.436 309 E N 3.225 123.258 120.200 -0.279 0.000 2.248 309 E HA 0.438 4.788 4.350 0.000 0.000 0.267 309 E C -1.711 174.732 176.600 -0.262 0.000 0.877 309 E CA -0.539 55.773 56.400 -0.146 0.000 0.759 309 E CB 2.356 32.018 29.700 -0.063 0.000 1.182 309 E HN 0.615 nan 8.360 nan 0.000 0.418 310 W N 1.769 123.057 121.300 -0.020 0.000 2.520 310 W HA 0.342 5.002 4.660 0.000 0.000 0.323 310 W C 0.111 176.653 176.519 0.038 0.000 1.062 310 W CA -0.308 57.032 57.345 -0.008 0.000 1.215 310 W CB 1.385 30.827 29.460 -0.030 0.000 1.340 310 W HN 0.385 nan 8.180 nan 0.000 0.516 311 E N 1.966 122.351 120.200 0.308 0.000 2.392 311 E HA 0.582 4.932 4.350 0.000 0.000 0.269 311 E C -1.824 174.918 176.600 0.238 0.000 0.924 311 E CA -1.496 55.030 56.400 0.210 0.000 0.784 311 E CB 2.524 32.281 29.700 0.096 0.000 1.292 311 E HN 0.178 nan 8.360 nan 0.000 0.447 312 L N 1.735 123.023 121.223 0.108 0.000 2.318 312 L HA 0.402 4.742 4.340 0.000 0.000 0.277 312 L C -1.017 175.813 176.870 -0.067 0.000 1.008 312 L CA -0.161 54.636 54.840 -0.072 0.000 0.846 312 L CB 0.754 42.730 42.059 -0.138 0.000 1.220 312 L HN 0.424 nan 8.230 nan 0.000 0.423 313 R N 3.488 123.942 120.500 -0.076 0.000 2.486 313 R HA 0.661 5.001 4.340 0.000 0.000 0.286 313 R C 0.460 176.721 176.300 -0.065 0.000 0.999 313 R CA -0.271 55.799 56.100 -0.049 0.000 0.993 313 R CB 1.251 31.535 30.300 -0.027 0.000 1.084 313 R HN 0.899 nan 8.270 nan 0.000 0.487 314 G N 1.047 109.823 108.800 -0.040 0.000 2.359 314 G HA2 -0.189 3.771 3.960 0.000 0.000 0.298 314 G HA3 -0.189 3.771 3.960 0.000 0.000 0.298 314 G C 0.031 174.905 174.900 -0.042 0.000 1.030 314 G CA 0.210 45.290 45.100 -0.034 0.000 1.149 314 G HN 0.886 nan 8.290 nan 0.000 0.512 322 K N 1.951 122.395 120.400 0.073 0.000 2.416 322 K HA 0.597 4.917 4.320 0.000 0.000 0.283 322 K C -0.456 176.221 176.600 0.129 0.000 1.037 322 K CA 0.526 56.876 56.287 0.104 0.000 0.995 322 K CB 0.413 32.968 32.500 0.091 0.000 0.938 322 K HN 0.700 nan 8.250 nan 0.000 0.475 323 A N 4.502 127.438 122.820 0.193 0.000 2.425 323 A HA 0.107 4.427 4.320 0.000 0.000 0.242 323 A C -0.358 177.313 177.584 0.145 0.000 1.077 323 A CA -0.003 52.178 52.037 0.239 0.000 0.781 323 A CB 0.283 19.510 19.000 0.378 0.000 1.020 323 A HN 0.860 nan 8.150 nan 0.000 0.494 324 E N -0.461 119.816 120.200 0.128 0.000 2.232 324 E HA 0.639 4.989 4.350 0.000 0.000 0.264 324 E C 0.288 176.882 176.600 -0.010 0.000 0.973 324 E CA 0.037 56.473 56.400 0.059 0.000 0.849 324 E CB 1.708 31.448 29.700 0.066 0.000 1.198 324 E HN 1.336 nan 8.360 nan 0.000 0.407 325 G N 0.582 109.370 108.800 -0.019 0.000 2.384 325 G HA2 -0.109 3.851 3.960 0.000 0.000 0.668 325 G HA3 -0.109 3.851 3.960 0.000 0.000 0.668 325 G C -1.389 173.489 174.900 -0.037 0.000 1.280 325 G CA -0.989 44.078 45.100 -0.055 0.000 0.992 325 G HN 0.271 nan 8.290 nan 0.000 0.512 326 Q N 0.354 120.152 119.800 -0.003 0.000 2.261 326 Q HA 0.597 4.937 4.340 0.000 0.000 0.252 326 Q C 0.734 176.781 176.000 0.078 0.000 0.915 326 Q CA -0.163 55.713 55.803 0.121 0.000 0.915 326 Q CB 1.572 30.458 28.738 0.247 0.000 1.204 326 Q HN 0.895 nan 8.270 nan 0.000 0.421 327 R N 0.578 121.176 120.500 0.164 0.000 2.698 327 R HA 0.763 5.103 4.340 0.000 0.000 0.275 327 R C -1.280 175.224 176.300 0.341 0.000 1.001 327 R CA -0.794 55.301 56.100 -0.009 0.000 0.896 327 R CB 1.614 31.867 30.300 -0.078 0.000 1.218 327 R HN 0.706 nan 8.270 nan 0.000 0.462 328 W N 1.265 122.630 121.300 0.109 0.000 2.988 328 W HA 0.646 5.306 4.660 -0.000 0.000 0.355 328 W C -2.180 174.483 176.519 0.240 0.000 1.233 328 W CA -1.269 56.151 57.345 0.125 0.000 1.176 328 W CB 0.969 30.448 29.460 0.032 0.000 1.477 328 W HN 0.379 nan 8.180 nan 0.000 0.582 329 L N 2.892 124.360 121.223 0.408 0.000 2.362 329 L HA 0.621 4.961 4.340 0.000 0.000 0.271 329 L C 0.675 177.746 176.870 0.335 0.000 1.002 329 L CA -1.070 53.951 54.840 0.303 0.000 0.818 329 L CB 2.021 44.198 42.059 0.197 0.000 1.298 329 L HN 0.665 nan 8.230 nan 0.000 0.420 330 S N 1.487 117.371 115.700 0.306 0.000 2.634 330 S HA 0.698 5.168 4.470 0.000 0.000 0.261 330 S C 0.169 174.862 174.600 0.155 0.000 1.271 330 S CA -0.464 57.893 58.200 0.261 0.000 0.985 330 S CB 1.417 64.765 63.200 0.247 0.000 0.968 330 S HN 0.711 nan 8.310 nan 0.000 0.568 331 A N 0.474 123.363 122.820 0.114 0.000 2.296 331 A HA 0.570 4.890 4.320 0.000 0.000 0.264 331 A C -0.042 177.557 177.584 0.025 0.000 1.097 331 A CA -0.655 51.425 52.037 0.073 0.000 0.811 331 A CB -0.245 18.793 19.000 0.063 0.000 1.072 331 A HN 0.782 nan 8.150 nan 0.000 0.495 332 L N 0.520 121.728 121.223 -0.024 0.000 2.426 332 L HA 0.265 4.605 4.340 0.000 0.000 0.271 332 L C 0.618 177.303 176.870 -0.309 0.000 1.169 332 L CA 0.847 55.581 54.840 -0.177 0.000 0.836 332 L CB 0.308 42.221 42.059 -0.243 0.000 1.112 332 L HN 0.660 nan 8.230 nan 0.000 0.465 333 R N 3.158 123.410 120.500 -0.413 0.000 2.343 333 R HA 0.344 4.684 4.340 0.000 0.000 0.320 333 R C -1.170 174.667 176.300 -0.771 0.000 0.956 333 R CA -0.763 55.081 56.100 -0.427 0.000 0.836 333 R CB 0.852 30.988 30.300 -0.273 0.000 1.151 333 R HN 0.614 nan 8.270 nan 0.000 0.450 334 H N 2.536 121.388 119.070 -0.363 0.000 2.594 334 H HA 0.224 4.780 4.556 0.000 0.000 0.304 334 H C -0.005 175.122 175.328 -0.334 0.000 1.068 334 H CA -0.368 55.469 56.048 -0.351 0.000 1.308 334 H CB 0.637 30.310 29.762 -0.149 0.000 1.409 334 H HN 0.360 nan 8.280 nan 0.000 0.460 335 H N 1.119 120.225 119.070 0.060 0.000 2.495 335 H HA 0.131 4.687 4.556 0.000 0.000 0.350 335 H C 0.870 176.241 175.328 0.072 0.000 1.202 335 H CA -0.574 55.514 56.048 0.066 0.000 1.322 335 H CB 1.546 31.363 29.762 0.092 0.000 1.544 335 H HN 0.619 nan 8.280 nan 0.000 0.565 336 S N 0.425 116.238 115.700 0.189 0.000 2.399 336 S HA -0.167 4.303 4.470 0.000 0.000 0.231 336 S C 1.239 175.883 174.600 0.074 0.000 1.022 336 S CA 1.560 59.815 58.200 0.092 0.000 0.983 336 S CB -0.192 63.043 63.200 0.058 0.000 0.803 336 S HN 0.714 nan 8.310 nan 0.000 0.480 337 D N 0.231 120.693 120.400 0.104 0.000 2.363 337 D HA 0.164 4.804 4.640 0.000 0.000 0.226 337 D C 1.283 177.617 176.300 0.057 0.000 1.020 337 D CA 0.815 54.853 54.000 0.063 0.000 0.892 337 D CB -0.698 40.131 40.800 0.049 0.000 0.900 337 D HN 0.408 nan 8.370 nan 0.000 0.531 338 G N -0.032 108.824 108.800 0.093 0.000 2.241 338 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 338 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 338 G C 0.563 175.566 174.900 0.173 0.000 0.998 338 G CA 0.515 45.670 45.100 0.092 0.000 0.621 338 G HN 0.840 nan 8.290 nan 0.000 0.519 339 S N -0.381 115.426 115.700 0.179 0.000 2.626 339 S HA 0.785 5.255 4.470 0.000 0.000 0.257 339 S C 0.450 175.079 174.600 0.048 0.000 1.288 339 S CA 0.354 58.674 58.200 0.200 0.000 0.980 339 S CB 1.935 65.279 63.200 0.241 0.000 0.975 339 S HN 1.948 nan 8.310 nan 0.000 0.577 340 V N -3.120 116.637 119.914 -0.260 0.000 3.130 340 V HA 0.927 5.047 4.120 0.000 0.000 0.310 340 V C -0.470 175.283 176.094 -0.568 0.000 1.158 340 V CA -0.735 61.221 62.300 -0.573 0.000 1.029 340 V CB 1.425 32.819 31.823 -0.716 0.000 1.057 340 V HN 0.953 nan 8.190 nan 0.000 0.436 341 S N 1.589 117.045 115.700 -0.407 0.000 2.627 341 S HA 0.950 5.420 4.470 0.000 0.000 0.283 341 S C -1.026 173.576 174.600 0.002 0.000 1.127 341 S CA -0.496 57.674 58.200 -0.050 0.000 0.863 341 S CB 1.771 64.992 63.200 0.036 0.000 1.121 341 S HN 1.541 nan 8.310 nan 0.000 0.479 342 L N -0.505 120.792 121.223 0.124 0.000 2.710 342 L HA 0.801 5.141 4.340 0.000 0.000 0.260 342 L C -1.845 175.048 176.870 0.037 0.000 0.993 342 L CA -0.510 54.381 54.840 0.085 0.000 0.877 342 L CB 1.747 43.892 42.059 0.144 0.000 1.461 342 L HN 0.630 nan 8.230 nan 0.000 0.413 343 S N 0.434 116.147 115.700 0.021 0.000 2.521 343 S HA 0.827 5.297 4.470 0.000 0.000 0.295 343 S C -0.196 174.328 174.600 -0.126 0.000 1.098 343 S CA -0.254 57.892 58.200 -0.091 0.000 0.999 343 S CB 1.771 64.894 63.200 -0.128 0.000 1.034 343 S HN 1.009 nan 8.310 nan 0.000 0.483 344 G N 1.196 109.877 108.800 -0.199 0.000 2.388 344 G HA2 0.653 4.613 3.960 0.000 0.000 0.330 344 G HA3 0.653 4.613 3.960 0.000 0.000 0.330 344 G C -1.416 173.395 174.900 -0.148 0.000 1.142 344 G CA -0.484 44.589 45.100 -0.046 0.000 0.908 344 G HN 0.686 nan 8.290 nan 0.000 0.473 345 H N -0.239 118.702 119.070 -0.216 0.000 2.637 345 H HA 0.629 5.185 4.556 0.000 0.000 0.363 345 H C -0.894 173.731 175.328 -1.170 0.000 1.131 345 H CA -0.640 54.942 56.048 -0.776 0.000 1.183 345 H CB 2.450 31.210 29.762 -1.670 0.000 1.637 345 H HN 0.504 nan 8.280 nan 0.000 0.531 346 L N 1.953 122.452 121.223 -1.208 0.000 2.436 346 L HA 0.435 4.775 4.340 0.000 0.000 0.268 346 L C -1.248 175.139 176.870 -0.805 0.000 0.974 346 L CA -0.722 53.317 54.840 -1.335 0.000 0.826 346 L CB 2.082 42.784 42.059 -2.262 0.000 1.291 346 L HN 0.586 nan 8.230 nan 0.000 0.406 347 Q N 6.147 125.659 119.800 -0.481 0.000 2.462 347 Q HA 0.563 4.903 4.340 0.000 0.000 0.247 347 Q C -2.599 173.244 176.000 -0.262 0.000 1.044 347 Q CA -2.220 53.446 55.803 -0.228 0.000 0.803 347 Q CB 1.300 30.068 28.738 0.050 0.000 1.190 347 Q HN 0.380 nan 8.270 nan 0.000 0.507 348 P HA 0.186 nan 4.420 nan 0.000 0.272 348 P C -2.540 174.697 177.300 -0.105 0.000 1.223 348 P CA -0.968 61.941 63.100 -0.319 0.000 0.784 348 P CB 0.291 31.661 31.700 -0.550 0.000 0.923 349 P HA 0.244 nan 4.420 nan 0.000 0.275 349 P C -2.583 174.740 177.300 0.037 0.000 1.266 349 P CA -1.823 61.286 63.100 0.016 0.000 0.793 349 P CB -0.876 30.846 31.700 0.037 0.000 1.074 350 P HA -0.047 nan 4.420 nan 0.000 0.264 350 P C -0.236 177.096 177.300 0.054 0.000 1.183 350 P CA 0.214 63.335 63.100 0.036 0.000 0.763 350 P CB 0.005 31.721 31.700 0.027 0.000 0.807 351 V N 1.559 121.509 119.914 0.060 0.000 2.572 351 V HA 0.248 4.368 4.120 0.000 0.000 0.291 351 V C 0.197 176.322 176.094 0.051 0.000 1.039 351 V CA 0.147 62.488 62.300 0.068 0.000 1.055 351 V CB 0.098 31.964 31.823 0.071 0.000 0.969 351 V HN 0.421 nan 8.190 nan 0.000 0.482 352 T N 3.839 118.421 114.554 0.046 0.000 2.934 352 T HA 0.297 4.647 4.350 0.000 0.000 0.283 352 T C 1.370 176.096 174.700 0.043 0.000 1.005 352 T CA 0.239 62.361 62.100 0.037 0.000 1.041 352 T CB 1.453 70.338 68.868 0.028 0.000 1.042 352 T HN 0.879 nan 8.240 nan 0.000 0.505 353 T N 1.403 115.979 114.554 0.037 0.000 2.867 353 T HA -0.097 4.253 4.350 0.000 0.000 0.268 353 T C 1.574 176.302 174.700 0.046 0.000 1.057 353 T CA 1.058 63.184 62.100 0.043 0.000 1.136 353 T CB -0.158 68.720 68.868 0.016 0.000 0.874 353 T HN 0.777 nan 8.240 nan 0.000 0.466 354 E N 1.099 121.316 120.200 0.029 0.000 2.438 354 E HA 0.035 4.385 4.350 0.000 0.000 0.192 354 E C 1.308 177.923 176.600 0.024 0.000 1.110 354 E CA 0.194 56.608 56.400 0.022 0.000 0.893 354 E CB -0.104 29.602 29.700 0.010 0.000 0.990 354 E HN 0.494 nan 8.360 nan 0.000 0.490 355 Q N 0.019 119.842 119.800 0.038 0.000 2.280 355 Q HA 0.025 4.365 4.340 0.000 0.000 0.244 355 Q C 0.252 176.268 176.000 0.026 0.000 0.847 355 Q CA -0.280 55.524 55.803 0.001 0.000 0.945 355 Q CB 0.437 29.162 28.738 -0.022 0.000 1.115 355 Q HN 0.384 nan 8.270 nan 0.000 0.513 356 H N 0.103 119.156 119.070 -0.027 0.000 3.094 356 H HA -0.042 4.514 4.556 0.000 0.000 0.320 356 H C 1.053 176.364 175.328 -0.027 0.000 1.000 356 H CA 2.352 58.388 56.048 -0.020 0.000 1.413 356 H CB 0.456 30.212 29.762 -0.009 0.000 1.405 356 H HN 0.502 nan 8.280 nan 0.000 0.586 357 G N 2.750 111.396 108.800 -0.256 0.000 2.253 357 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 357 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 357 G C 0.452 175.308 174.900 -0.074 0.000 0.998 357 G CA 0.420 45.461 45.100 -0.097 0.000 0.621 357 G HN 1.003 nan 8.290 nan 0.000 0.524 358 A N -0.151 122.617 122.820 -0.087 0.000 2.313 358 A HA 0.831 5.151 4.320 0.000 0.000 0.261 358 A C 0.506 178.001 177.584 -0.149 0.000 1.090 358 A CA 0.433 52.400 52.037 -0.116 0.000 0.807 358 A CB 0.417 19.326 19.000 -0.153 0.000 1.055 358 A HN 0.670 nan 8.150 nan 0.000 0.492 359 R N -0.669 119.744 120.500 -0.144 0.000 2.670 359 R HA 0.494 4.834 4.340 0.000 0.000 0.289 359 R C -1.697 174.536 176.300 -0.112 0.000 0.965 359 R CA -0.287 55.754 56.100 -0.097 0.000 0.899 359 R CB 1.124 31.406 30.300 -0.031 0.000 1.173 359 R HN 0.688 nan 8.270 nan 0.000 0.456 360 Y N 0.787 121.111 120.300 0.040 0.000 2.320 360 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 360 Y C 0.210 176.181 175.900 0.117 0.000 1.055 360 Y CA -0.381 57.773 58.100 0.090 0.000 1.143 360 Y CB 1.812 40.322 38.460 0.084 0.000 1.193 360 Y HN 0.703 nan 8.280 nan 0.000 0.477 361 A N 2.051 125.071 122.820 0.333 0.000 2.539 361 A HA 0.702 5.022 4.320 0.000 0.000 0.296 361 A C -1.359 176.240 177.584 0.026 0.000 1.073 361 A CA -0.761 51.364 52.037 0.146 0.000 0.700 361 A CB 0.551 19.575 19.000 0.040 0.000 1.296 361 A HN 0.869 nan 8.150 nan 0.000 0.405 362 c N 0.516 118.948 118.600 -0.280 0.000 2.298 362 c HA 0.881 5.451 4.570 0.000 0.000 0.323 362 c C -0.018 173.805 174.090 -0.445 0.000 1.284 362 c CA -0.875 55.045 56.329 -0.681 0.000 1.577 362 c CB 0.233 41.984 42.510 -1.265 0.000 2.249 362 c HN 0.968 nan 8.230 nan 0.000 0.497 363 R N 3.757 124.013 120.500 -0.406 0.000 2.207 363 R HA 0.645 4.985 4.340 0.000 0.000 0.334 363 R C -0.573 175.438 176.300 -0.482 0.000 1.013 363 R CA -0.309 55.563 56.100 -0.380 0.000 0.858 363 R CB 0.129 30.246 30.300 -0.305 0.000 1.094 363 R HN 0.785 nan 8.270 nan 0.000 0.457 364 I N 4.963 125.256 120.570 -0.460 0.000 2.359 364 I HA 0.294 4.464 4.170 0.000 0.000 0.294 364 I C -0.039 175.826 176.117 -0.420 0.000 0.987 364 I CA -0.595 60.462 61.300 -0.405 0.000 1.225 364 I CB 1.293 39.099 38.000 -0.324 0.000 1.366 364 I HN 0.636 nan 8.210 nan 0.000 0.466 365 H N 5.304 124.306 119.070 -0.113 0.000 2.495 365 H HA 0.534 5.090 4.556 0.000 0.000 0.348 365 H C -0.802 174.518 175.328 -0.013 0.000 1.113 365 H CA -0.275 55.736 56.048 -0.061 0.000 1.195 365 H CB 2.224 31.952 29.762 -0.058 0.000 1.521 365 H HN 0.559 nan 8.280 nan 0.000 0.509 366 H N 3.930 123.015 119.070 0.024 0.000 3.123 366 H HA 0.080 4.636 4.556 0.000 0.000 0.346 366 H C -2.285 173.043 175.328 0.001 0.000 1.138 366 H CA -1.543 54.487 56.048 -0.030 0.000 1.273 366 H CB 2.983 32.679 29.762 -0.110 0.000 1.926 366 H HN 0.288 nan 8.280 nan 0.000 0.524 367 P HA -0.199 nan 4.420 nan 0.000 0.218 367 P C 1.002 178.228 177.300 -0.124 0.000 1.147 367 P CA 1.653 64.600 63.100 -0.254 0.000 0.827 367 P CB 0.058 31.570 31.700 -0.313 0.000 0.778 368 S N -2.030 113.699 115.700 0.048 0.000 2.701 368 S HA 0.175 4.645 4.470 0.000 0.000 0.220 368 S C 0.660 175.350 174.600 0.150 0.000 0.954 368 S CA -0.287 57.996 58.200 0.139 0.000 0.936 368 S CB -0.849 62.655 63.200 0.508 0.000 0.777 368 S HN 0.040 nan 8.310 nan 0.000 0.518 369 L N 0.512 121.802 121.223 0.113 0.000 2.309 369 L HA 0.603 4.943 4.340 0.000 0.000 0.261 369 L C -2.446 174.453 176.870 0.049 0.000 1.021 369 L CA -2.853 52.041 54.840 0.090 0.000 0.823 369 L CB 1.453 43.573 42.059 0.102 0.000 1.366 369 L HN -0.043 nan 8.230 nan 0.000 0.423 370 P HA 0.051 nan 4.420 nan 0.000 0.271 370 P C 0.133 177.460 177.300 0.045 0.000 1.238 370 P CA -0.122 62.996 63.100 0.029 0.000 0.794 370 P CB 0.583 32.299 31.700 0.027 0.000 0.959 371 A N 0.912 123.744 122.820 0.020 0.000 1.940 371 A HA -0.179 4.141 4.320 0.000 0.000 0.219 371 A C 2.022 179.648 177.584 0.070 0.000 1.176 371 A CA 2.200 54.240 52.037 0.004 0.000 0.631 371 A CB -1.679 17.310 19.000 -0.018 0.000 0.814 371 A HN 0.612 nan 8.150 nan 0.000 0.446 372 S N -1.392 114.360 115.700 0.086 0.000 2.561 372 S HA 0.381 4.851 4.470 0.000 0.000 0.225 372 S C 1.320 176.007 174.600 0.144 0.000 0.977 372 S CA 0.962 59.234 58.200 0.119 0.000 0.926 372 S CB -1.018 62.210 63.200 0.047 0.000 0.769 372 S HN 2.036 nan 8.310 nan 0.000 0.533 373 G N 1.080 109.976 108.800 0.159 0.000 2.598 373 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 373 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 373 G C -0.502 174.357 174.900 -0.068 0.000 1.302 373 G CA -0.136 44.969 45.100 0.009 0.000 0.903 373 G HN 0.761 nan 8.290 nan 0.000 0.575 374 R N -0.586 119.822 120.500 -0.153 0.000 2.621 374 R HA 0.707 5.047 4.340 0.000 0.000 0.284 374 R C -0.410 175.787 176.300 -0.172 0.000 0.998 374 R CA 0.143 56.170 56.100 -0.122 0.000 0.895 374 R CB 1.859 32.099 30.300 -0.101 0.000 1.195 374 R HN 0.888 nan 8.270 nan 0.000 0.450 375 S N 0.972 116.592 115.700 -0.133 0.000 2.667 375 S HA 0.936 5.406 4.470 0.000 0.000 0.292 375 S C -1.517 173.016 174.600 -0.112 0.000 1.126 375 S CA -0.663 57.450 58.200 -0.146 0.000 0.881 375 S CB 2.069 65.196 63.200 -0.122 0.000 1.132 375 S HN 0.704 nan 8.310 nan 0.000 0.492 376 A N 1.424 124.174 122.820 -0.116 0.000 2.488 376 A HA 0.770 5.090 4.320 0.000 0.000 0.298 376 A C -1.129 176.431 177.584 -0.040 0.000 1.044 376 A CA -0.813 51.179 52.037 -0.075 0.000 0.693 376 A CB 1.274 20.222 19.000 -0.087 0.000 1.272 376 A HN 0.840 nan 8.150 nan 0.000 0.402 377 E N 0.156 120.354 120.200 -0.003 0.000 2.429 377 E HA 0.775 5.125 4.350 0.000 0.000 0.276 377 E C -1.700 174.929 176.600 0.049 0.000 0.953 377 E CA -1.036 55.387 56.400 0.038 0.000 0.787 377 E CB 2.269 31.983 29.700 0.024 0.000 1.307 377 E HN 0.863 nan 8.360 nan 0.000 0.458 378 V N 0.774 120.738 119.914 0.083 0.000 2.841 378 V HA 0.464 4.584 4.120 0.000 0.000 0.310 378 V C -1.177 174.950 176.094 0.055 0.000 1.090 378 V CA -0.282 62.059 62.300 0.069 0.000 0.930 378 V CB 2.361 34.240 31.823 0.093 0.000 1.014 378 V HN 0.895 nan 8.190 nan 0.000 0.425 379 T N 7.407 121.968 114.554 0.013 0.000 2.845 379 T HA 0.567 4.917 4.350 0.000 0.000 0.288 379 T C -0.143 174.531 174.700 -0.043 0.000 0.980 379 T CA -0.200 61.882 62.100 -0.030 0.000 1.071 379 T CB 1.019 69.855 68.868 -0.054 0.000 0.941 379 T HN 0.534 nan 8.240 nan 0.000 0.487 380 L N 2.400 123.574 121.223 -0.080 0.000 2.399 380 L HA 0.616 4.956 4.340 0.000 0.000 0.266 380 L C 0.470 177.213 176.870 -0.211 0.000 1.114 380 L CA -0.568 54.222 54.840 -0.083 0.000 0.804 380 L CB 1.071 43.093 42.059 -0.062 0.000 1.146 380 L HN 0.571 nan 8.230 nan 0.000 0.451 381 E N 0.000 120.110 120.200 -0.150 0.000 2.725 381 E HA 0.000 4.350 4.350 0.000 0.000 0.291 381 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 381 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440