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 2rfz_1_C DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.076 176.300 -0.374 0.000 0.893 2 R CA 0.000 55.938 56.100 -0.271 0.000 0.921 2 R CB 0.000 30.174 30.300 -0.209 0.000 0.687 3 A N 1.761 124.406 122.820 -0.292 0.000 2.515 3 A HA 0.471 4.791 4.320 -0.001 0.000 0.263 3 A C 0.811 178.203 177.584 -0.320 0.000 1.096 3 A CA 0.537 52.358 52.037 -0.360 0.000 0.769 3 A CB -0.513 18.505 19.000 0.029 0.000 1.040 3 A HN 0.908 nan 8.150 nan 0.000 0.505 4 G N 1.461 109.983 108.800 -0.464 0.000 2.554 4 G HA2 0.276 4.235 3.960 -0.001 0.000 0.238 4 G HA3 0.276 4.235 3.960 -0.001 0.000 0.238 4 G C 0.437 175.270 174.900 -0.111 0.000 1.259 4 G CA -0.398 44.502 45.100 -0.335 0.000 0.843 4 G HN 0.841 nan 8.290 nan 0.000 0.582 5 N N -0.064 118.587 118.700 -0.081 0.000 2.118 5 N HA -0.011 4.728 4.740 -0.001 0.000 0.226 5 N C 1.278 176.809 175.510 0.035 0.000 1.305 5 N CA -0.056 52.991 53.050 -0.004 0.000 0.890 5 N CB 1.051 39.527 38.487 -0.018 0.000 1.118 5 N HN 0.636 nan 8.380 nan 0.000 0.511 6 E N 0.721 120.957 120.200 0.060 0.000 2.112 6 E HA 0.066 4.415 4.350 -0.001 0.000 0.190 6 E C -0.187 176.487 176.600 0.123 0.000 0.979 6 E CA 1.079 57.545 56.400 0.110 0.000 0.814 6 E CB 0.371 30.174 29.700 0.170 0.000 0.762 6 E HN -0.078 nan 8.360 nan 0.000 0.460 7 T N 2.667 117.301 114.554 0.134 0.000 2.809 7 T HA 0.345 4.694 4.350 -0.001 0.000 0.284 7 T C -2.730 172.034 174.700 0.106 0.000 0.992 7 T CA -1.562 60.621 62.100 0.137 0.000 0.957 7 T CB 1.773 70.762 68.868 0.202 0.000 0.942 7 T HN 0.024 nan 8.240 nan 0.000 0.439 8 P HA 0.277 nan 4.420 nan 0.000 0.282 8 P C -0.666 176.641 177.300 0.011 0.000 1.262 8 P CA -0.373 62.749 63.100 0.037 0.000 0.773 8 P CB 0.837 32.552 31.700 0.026 0.000 0.879 9 E N 3.728 123.901 120.200 -0.045 0.000 2.089 9 E HA 0.160 4.509 4.350 -0.001 0.000 0.284 9 E C -0.741 175.733 176.600 -0.210 0.000 1.023 9 E CA -0.406 55.920 56.400 -0.124 0.000 0.819 9 E CB -0.090 29.470 29.700 -0.232 0.000 1.076 9 E HN 0.211 nan 8.360 nan 0.000 0.396 10 N N 4.443 123.106 118.700 -0.060 0.000 2.511 10 N HA 0.133 4.872 4.740 -0.001 0.000 0.249 10 N C -0.956 174.621 175.510 0.112 0.000 0.971 10 N CA -0.504 52.520 53.050 -0.043 0.000 0.938 10 N CB 0.647 39.159 38.487 0.043 0.000 1.131 10 N HN 0.589 nan 8.380 nan 0.000 0.505 11 H N 1.339 120.488 119.070 0.132 0.000 3.094 11 H HA 0.049 4.605 4.556 -0.001 0.000 0.320 11 H C -1.825 173.515 175.328 0.020 0.000 1.000 11 H CA -0.830 55.259 56.048 0.068 0.000 1.413 11 H CB 0.069 29.841 29.762 0.018 0.000 1.405 11 H HN 0.301 nan 8.280 nan 0.000 0.586 12 P HA 0.075 nan 4.420 nan 0.000 0.272 12 P C -2.566 174.756 177.300 0.036 0.000 1.223 12 P CA -1.378 61.725 63.100 0.005 0.000 0.784 12 P CB 0.465 32.097 31.700 -0.114 0.000 0.923 13 P HA 0.389 nan 4.420 nan 0.000 0.290 13 P C -1.274 176.052 177.300 0.043 0.000 1.276 13 P CA -0.218 62.912 63.100 0.049 0.000 0.808 13 P CB 0.641 32.369 31.700 0.048 0.000 0.966 14 L N 2.747 124.012 121.223 0.070 0.000 2.505 14 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 14 L C -0.384 176.577 176.870 0.152 0.000 0.954 14 L CA -0.123 54.772 54.840 0.091 0.000 0.852 14 L CB 1.797 43.904 42.059 0.080 0.000 1.282 14 L HN 0.487 nan 8.230 nan 0.000 0.403 15 T N 1.171 115.810 114.554 0.141 0.000 2.918 15 T HA 0.774 5.124 4.350 -0.001 0.000 0.283 15 T C -0.646 174.224 174.700 0.284 0.000 1.001 15 T CA -0.491 61.700 62.100 0.152 0.000 1.041 15 T CB 1.333 70.239 68.868 0.063 0.000 1.028 15 T HN 0.795 nan 8.240 nan 0.000 0.511 16 W N 0.284 121.622 121.300 0.063 0.000 3.146 16 W HA 0.499 5.159 4.660 -0.001 0.000 0.319 16 W C -1.988 174.588 176.519 0.094 0.000 1.258 16 W CA -1.046 56.354 57.345 0.091 0.000 1.189 16 W CB 0.933 30.466 29.460 0.121 0.000 1.412 16 W HN 0.727 nan 8.180 nan 0.000 0.567 17 Q N 2.130 122.020 119.800 0.149 0.000 2.266 17 Q HA 0.498 4.838 4.340 -0.001 0.000 0.261 17 Q C -0.681 175.262 176.000 -0.095 0.000 0.985 17 Q CA -0.961 54.766 55.803 -0.127 0.000 0.873 17 Q CB 3.111 31.854 28.738 0.008 0.000 1.306 17 Q HN 0.390 nan 8.270 nan 0.000 0.447 18 R N 1.462 121.801 120.500 -0.267 0.000 2.239 18 R HA 0.391 4.730 4.340 -0.001 0.000 0.332 18 R C -1.379 174.953 176.300 0.053 0.000 0.988 18 R CA -0.282 55.799 56.100 -0.032 0.000 0.859 18 R CB 0.398 30.595 30.300 -0.171 0.000 1.148 18 R HN 0.669 nan 8.270 nan 0.000 0.482 19 c N 2.768 121.456 118.600 0.146 0.000 2.350 19 c HA 0.246 4.815 4.570 -0.001 0.000 0.348 19 c C 1.930 176.066 174.090 0.077 0.000 1.260 19 c CA -0.548 55.827 56.329 0.076 0.000 1.966 19 c CB 1.382 43.931 42.510 0.063 0.000 2.380 19 c HN 0.905 nan 8.230 nan 0.000 0.535 20 T N -0.136 114.442 114.554 0.040 0.000 3.009 20 T HA 0.429 4.778 4.350 -0.001 0.000 0.258 20 T C 0.489 175.208 174.700 0.032 0.000 1.063 20 T CA 0.802 62.925 62.100 0.039 0.000 1.139 20 T CB 0.142 69.023 68.868 0.021 0.000 0.890 20 T HN 1.182 nan 8.240 nan 0.000 0.471 21 A N 0.838 123.668 122.820 0.018 0.000 2.490 21 A HA 0.643 4.963 4.320 -0.001 0.000 0.292 21 A C -3.274 174.305 177.584 -0.008 0.000 1.047 21 A CA -1.559 50.484 52.037 0.009 0.000 0.632 21 A CB 0.040 19.043 19.000 0.005 0.000 1.323 21 A HN 0.054 nan 8.150 nan 0.000 0.448 22 P HA 0.396 nan 4.420 nan 0.000 0.268 22 P C 1.061 178.337 177.300 -0.041 0.000 1.204 22 P CA 2.049 65.127 63.100 -0.037 0.000 0.768 22 P CB 0.835 32.516 31.700 -0.032 0.000 0.842 23 G N 2.610 111.377 108.800 -0.054 0.000 2.336 23 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.233 23 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.233 23 G C 0.054 174.932 174.900 -0.037 0.000 1.053 23 G CA -0.380 44.694 45.100 -0.042 0.000 0.625 23 G HN 0.588 nan 8.290 nan 0.000 0.511 24 N N 1.019 119.700 118.700 -0.031 0.000 2.501 24 N HA 0.570 5.310 4.740 -0.001 0.000 0.245 24 N C -0.669 174.825 175.510 -0.026 0.000 0.974 24 N CA 0.295 53.330 53.050 -0.025 0.000 0.941 24 N CB 1.241 39.718 38.487 -0.016 0.000 1.122 24 N HN 0.389 nan 8.380 nan 0.000 0.507 25 c N 0.677 119.256 118.600 -0.036 0.000 2.797 25 c HA 0.462 5.031 4.570 -0.001 0.000 0.306 25 c C -0.055 173.998 174.090 -0.061 0.000 1.207 25 c CA -0.945 55.361 56.329 -0.039 0.000 1.507 25 c CB 2.444 44.930 42.510 -0.039 0.000 2.028 25 c HN 0.611 nan 8.230 nan 0.000 0.475 26 Q N 1.230 120.972 119.800 -0.095 0.000 2.312 26 Q HA 0.481 4.820 4.340 -0.001 0.000 0.263 26 Q C -0.918 174.962 176.000 -0.199 0.000 0.995 26 Q CA 0.020 55.747 55.803 -0.126 0.000 0.853 26 Q CB 1.593 30.258 28.738 -0.122 0.000 1.300 26 Q HN 0.774 nan 8.270 nan 0.000 0.448 27 T N 2.481 116.939 114.554 -0.160 0.000 2.870 27 T HA 0.271 4.620 4.350 -0.001 0.000 0.300 27 T C -0.400 174.136 174.700 -0.275 0.000 0.989 27 T CA -0.251 61.735 62.100 -0.189 0.000 1.139 27 T CB 0.711 69.517 68.868 -0.103 0.000 0.920 27 T HN 0.409 nan 8.240 nan 0.000 0.537 28 V N 5.126 124.779 119.914 -0.435 0.000 2.376 28 V HA 0.275 4.394 4.120 -0.001 0.000 0.287 28 V C -0.092 175.866 176.094 -0.227 0.000 1.015 28 V CA -1.155 60.858 62.300 -0.480 0.000 0.834 28 V CB 1.332 32.522 31.823 -1.054 0.000 1.001 28 V HN 0.803 nan 8.190 nan 0.000 0.428 29 N N 4.467 123.122 118.700 -0.075 0.000 2.482 29 N HA 0.441 5.181 4.740 -0.001 0.000 0.242 29 N C 0.363 175.925 175.510 0.088 0.000 1.100 29 N CA 0.034 53.096 53.050 0.019 0.000 0.946 29 N CB 2.057 40.550 38.487 0.009 0.000 1.227 29 N HN 0.773 nan 8.380 nan 0.000 0.508 30 A N 2.539 125.467 122.820 0.180 0.000 3.699 30 A HA 0.606 4.926 4.320 -0.001 0.000 0.167 30 A C 0.311 177.968 177.584 0.122 0.000 1.780 30 A CA 0.194 52.357 52.037 0.210 0.000 1.483 30 A CB 0.488 19.718 19.000 0.384 0.000 1.720 30 A HN 0.698 nan 8.150 nan 0.000 0.671 31 E N -2.715 117.545 120.200 0.099 0.000 2.357 31 E HA 0.417 4.766 4.350 -0.001 0.000 0.275 31 E C -1.473 175.138 176.600 0.019 0.000 1.208 31 E CA -0.525 55.907 56.400 0.055 0.000 0.929 31 E CB 0.363 30.099 29.700 0.058 0.000 1.283 31 E HN 1.429 nan 8.360 nan 0.000 0.411 32 V N -1.840 118.078 119.914 0.007 0.000 3.049 32 V HA 0.915 5.035 4.120 -0.001 0.000 0.309 32 V C -1.133 174.970 176.094 0.014 0.000 1.148 32 V CA -0.794 61.526 62.300 0.034 0.000 0.990 32 V CB 1.669 33.548 31.823 0.095 0.000 1.039 32 V HN 0.690 nan 8.190 nan 0.000 0.430 33 V N 3.750 123.654 119.914 -0.016 0.000 2.760 33 V HA 0.645 4.765 4.120 -0.001 0.000 0.309 33 V C -0.470 175.323 176.094 -0.502 0.000 1.077 33 V CA -0.683 61.559 62.300 -0.097 0.000 0.910 33 V CB 1.854 33.655 31.823 -0.037 0.000 1.008 33 V HN 1.111 nan 8.190 nan 0.000 0.424 34 I N 4.453 124.592 120.570 -0.717 0.000 2.634 34 I HA 0.286 4.456 4.170 -0.001 0.000 0.284 34 I C 0.574 176.343 176.117 -0.579 0.000 1.124 34 I CA 0.257 60.843 61.300 -1.190 0.000 1.417 34 I CB 0.995 38.312 38.000 -1.137 0.000 1.396 34 I HN 0.932 nan 8.210 nan 0.000 0.571 35 D N 4.999 124.990 120.400 -0.681 0.000 2.478 35 D HA 0.047 4.687 4.640 -0.001 0.000 0.234 35 D C 1.076 177.449 176.300 0.121 0.000 1.154 35 D CA 0.874 54.810 54.000 -0.106 0.000 0.874 35 D CB 1.222 41.984 40.800 -0.063 0.000 1.198 35 D HN 0.681 nan 8.370 nan 0.000 0.455 36 A N 3.361 126.317 122.820 0.227 0.000 1.972 36 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 36 A C 2.002 179.702 177.584 0.194 0.000 1.169 36 A CA 1.415 53.564 52.037 0.187 0.000 0.635 36 A CB -0.694 18.396 19.000 0.149 0.000 0.810 36 A HN 0.745 nan 8.150 nan 0.000 0.446 37 N N -0.656 118.201 118.700 0.261 0.000 2.137 37 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 37 N C 1.171 176.763 175.510 0.137 0.000 1.017 37 N CA 1.198 54.329 53.050 0.136 0.000 0.859 37 N CB -0.283 38.262 38.487 0.097 0.000 1.002 37 N HN 0.733 nan 8.380 nan 0.000 0.428 38 W N 1.263 122.567 121.300 0.007 0.000 3.310 38 W HA 0.063 4.723 4.660 -0.001 0.000 0.259 38 W C 0.089 176.696 176.519 0.146 0.000 1.324 38 W CA -0.219 57.181 57.345 0.092 0.000 1.636 38 W CB 0.080 29.554 29.460 0.022 0.000 1.104 38 W HN -0.028 nan 8.180 nan 0.000 0.722 39 R N -0.609 120.054 120.500 0.271 0.000 2.873 39 R HA 0.169 4.509 4.340 -0.001 0.000 0.264 39 R C -0.914 175.540 176.300 0.257 0.000 1.026 39 R CA -0.884 55.367 56.100 0.251 0.000 1.002 39 R CB 1.207 31.602 30.300 0.157 0.000 1.174 39 R HN -0.173 nan 8.270 nan 0.000 0.488 40 W N 2.876 124.217 121.300 0.070 0.000 2.311 40 W HA 0.340 5.000 4.660 -0.001 0.000 0.310 40 W C -1.256 175.257 176.519 -0.009 0.000 1.274 40 W CA -0.658 56.718 57.345 0.051 0.000 1.215 40 W CB 0.146 29.656 29.460 0.084 0.000 1.227 40 W HN 0.351 nan 8.180 nan 0.000 0.523 41 L N 7.905 129.125 121.223 -0.006 0.000 2.325 41 L HA 0.348 4.688 4.340 -0.001 0.000 0.281 41 L C -0.265 176.432 176.870 -0.288 0.000 1.004 41 L CA -0.689 53.983 54.840 -0.280 0.000 0.823 41 L CB 1.178 43.141 42.059 -0.160 0.000 1.236 41 L HN 0.628 nan 8.230 nan 0.000 0.415 42 H N -0.405 118.342 119.070 -0.537 0.000 2.949 42 H HA 0.614 5.170 4.556 -0.001 0.000 0.356 42 H C -1.527 173.665 175.328 -0.228 0.000 1.212 42 H CA -1.109 54.736 56.048 -0.339 0.000 1.136 42 H CB 1.397 30.866 29.762 -0.488 0.000 1.869 42 H HN 0.295 nan 8.280 nan 0.000 0.556 43 D N 0.179 120.625 120.400 0.077 0.000 2.193 43 D HA 0.052 4.691 4.640 -0.001 0.000 0.249 43 D C -0.065 176.315 176.300 0.132 0.000 1.034 43 D CA -0.496 53.535 54.000 0.052 0.000 0.902 43 D CB 0.989 41.830 40.800 0.069 0.000 1.182 43 D HN 0.759 nan 8.370 nan 0.000 0.436 44 D N 2.028 122.455 120.400 0.045 0.000 2.886 44 D HA -0.096 4.544 4.640 -0.001 0.000 0.226 44 D C -0.789 175.543 176.300 0.054 0.000 1.117 44 D CA 0.154 54.180 54.000 0.043 0.000 1.121 44 D CB -1.067 39.733 40.800 0.000 0.000 1.186 44 D HN 0.348 nan 8.370 nan 0.000 0.440 45 N N 0.483 119.229 118.700 0.078 0.000 5.353 45 N HA -0.042 4.698 4.740 -0.001 0.000 0.142 45 N C -0.486 175.048 175.510 0.041 0.000 1.223 45 N CA -0.384 52.692 53.050 0.044 0.000 1.028 45 N CB -0.121 38.385 38.487 0.031 0.000 1.616 45 N HN 0.117 nan 8.380 nan 0.000 0.993 46 M N 0.197 119.790 119.600 -0.012 0.000 2.046 46 M HA -0.318 4.162 4.480 -0.001 0.000 0.187 46 M C -0.366 175.971 176.300 0.063 0.000 0.400 46 M CA 1.273 56.554 55.300 -0.031 0.000 0.376 46 M CB -0.984 31.613 32.600 -0.004 0.000 0.969 46 M HN 0.522 nan 8.290 nan 0.000 0.942 47 Q N 1.230 121.101 119.800 0.118 0.000 2.294 47 Q HA 0.322 4.662 4.340 -0.001 0.000 0.264 47 Q C -0.734 175.391 176.000 0.208 0.000 0.992 47 Q CA -0.649 55.239 55.803 0.143 0.000 0.747 47 Q CB 1.309 30.105 28.738 0.096 0.000 1.262 47 Q HN 0.416 nan 8.270 nan 0.000 0.452 48 N N 1.906 120.760 118.700 0.258 0.000 2.479 48 N HA 0.035 4.774 4.740 -0.001 0.000 0.257 48 N C 0.236 175.846 175.510 0.165 0.000 1.232 48 N CA 0.156 53.378 53.050 0.287 0.000 0.920 48 N CB 0.845 39.523 38.487 0.317 0.000 1.105 48 N HN 0.628 nan 8.380 nan 0.000 0.444 49 c N -0.114 118.571 118.600 0.142 0.000 2.884 49 c HA 0.288 4.858 4.570 -0.001 0.000 0.287 49 c C 0.058 174.198 174.090 0.084 0.000 1.310 49 c CA -0.748 55.682 56.329 0.169 0.000 1.725 49 c CB -2.020 40.649 42.510 0.266 0.000 2.060 49 c HN 0.658 nan 8.230 nan 0.000 0.618 50 Y N 1.069 121.266 120.300 -0.171 0.000 2.396 50 Y HA 0.622 5.172 4.550 -0.001 0.000 0.332 50 Y C -1.374 174.442 175.900 -0.140 0.000 1.034 50 Y CA -0.421 57.464 58.100 -0.359 0.000 1.057 50 Y CB 0.860 38.933 38.460 -0.645 0.000 1.220 50 Y HN 0.115 nan 8.280 nan 0.000 0.440 51 D N 3.236 123.276 120.400 -0.600 0.000 2.859 51 D HA 0.491 5.130 4.640 -0.001 0.000 0.223 51 D C 0.399 176.390 176.300 -0.514 0.000 1.218 51 D CA 0.939 54.709 54.000 -0.384 0.000 0.850 51 D CB 2.379 43.079 40.800 -0.166 0.000 1.656 51 D HN 0.943 nan 8.370 nan 0.000 0.484 52 G N 3.276 111.884 108.800 -0.320 0.000 2.651 52 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.315 52 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.315 52 G C 0.533 175.261 174.900 -0.286 0.000 1.258 52 G CA 0.906 45.874 45.100 -0.220 0.000 1.002 52 G HN 0.654 nan 8.290 nan 0.000 0.551 53 N N 1.529 120.150 118.700 -0.132 0.000 2.251 53 N HA 0.285 5.025 4.740 -0.001 0.000 0.217 53 N C 0.448 176.130 175.510 0.287 0.000 1.124 53 N CA 1.019 54.120 53.050 0.084 0.000 0.843 53 N CB 0.455 38.995 38.487 0.088 0.000 1.024 53 N HN 1.172 nan 8.380 nan 0.000 0.501 54 Q N -1.909 117.831 119.800 -0.100 0.000 2.435 54 Q HA 0.394 4.733 4.340 -0.001 0.000 0.282 54 Q C -1.382 174.470 176.000 -0.246 0.000 1.020 54 Q CA -1.106 54.786 55.803 0.149 0.000 0.820 54 Q CB 0.693 29.583 28.738 0.252 0.000 1.436 54 Q HN 0.042 nan 8.270 nan 0.000 0.395 55 W N 1.480 122.641 121.300 -0.232 0.000 1.979 55 W HA 0.357 5.016 4.660 -0.001 0.000 0.359 55 W C 0.980 177.441 176.519 -0.097 0.000 1.354 55 W CA 0.941 58.182 57.345 -0.173 0.000 1.359 55 W CB 0.478 29.819 29.460 -0.197 0.000 1.248 55 W HN 0.837 nan 8.180 nan 0.000 0.641 56 T N -1.552 113.122 114.554 0.201 0.000 2.724 56 T HA 0.267 4.617 4.350 -0.001 0.000 0.274 56 T C 0.330 175.095 174.700 0.109 0.000 0.984 56 T CA -0.851 61.312 62.100 0.106 0.000 1.024 56 T CB 0.978 69.884 68.868 0.063 0.000 1.320 56 T HN 0.456 nan 8.240 nan 0.000 0.555 57 N N 0.089 118.832 118.700 0.072 0.000 2.346 57 N HA 0.228 4.968 4.740 -0.001 0.000 0.225 57 N C 1.133 176.678 175.510 0.059 0.000 1.144 57 N CA 0.158 53.241 53.050 0.056 0.000 0.837 57 N CB -0.115 38.395 38.487 0.039 0.000 1.069 57 N HN 0.698 nan 8.380 nan 0.000 0.487 58 A N -0.977 121.892 122.820 0.083 0.000 2.072 58 A HA 0.225 4.544 4.320 -0.001 0.000 0.216 58 A C 0.899 178.534 177.584 0.085 0.000 1.156 58 A CA 0.336 52.427 52.037 0.089 0.000 0.701 58 A CB -0.150 18.920 19.000 0.117 0.000 0.816 58 A HN 0.545 nan 8.150 nan 0.000 0.458 59 c N -3.566 115.087 118.600 0.088 0.000 3.249 59 c HA 0.563 5.133 4.570 -0.001 0.000 0.350 59 c C 0.953 175.035 174.090 -0.013 0.000 1.431 59 c CA 0.351 56.709 56.329 0.047 0.000 1.209 59 c CB 1.052 43.618 42.510 0.093 0.000 1.546 59 c HN 0.765 nan 8.230 nan 0.000 0.450 60 S N -0.164 115.484 115.700 -0.086 0.000 2.456 60 S HA 0.291 4.761 4.470 -0.001 0.000 0.282 60 S C 0.148 174.625 174.600 -0.206 0.000 1.057 60 S CA 0.976 59.098 58.200 -0.130 0.000 1.321 60 S CB -0.033 63.126 63.200 -0.068 0.000 1.117 60 S HN 1.795 nan 8.310 nan 0.000 0.584 61 T N -1.635 112.794 114.554 -0.208 0.000 2.773 61 T HA 0.845 5.195 4.350 -0.001 0.000 0.278 61 T C 1.386 175.914 174.700 -0.288 0.000 1.011 61 T CA -0.036 61.936 62.100 -0.213 0.000 1.014 61 T CB 1.025 69.826 68.868 -0.112 0.000 1.293 61 T HN 0.459 nan 8.240 nan 0.000 0.554 62 A N 0.306 122.993 122.820 -0.222 0.000 1.933 62 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 62 A C 2.243 179.754 177.584 -0.122 0.000 1.175 62 A CA 2.317 54.223 52.037 -0.219 0.000 0.628 62 A CB -1.566 17.423 19.000 -0.018 0.000 0.814 62 A HN 0.882 nan 8.150 nan 0.000 0.444 63 T N -0.158 114.366 114.554 -0.049 0.000 3.021 63 T HA -0.044 4.305 4.350 -0.001 0.000 0.245 63 T C 1.605 176.317 174.700 0.019 0.000 1.028 63 T CA 0.816 62.925 62.100 0.014 0.000 1.139 63 T CB -0.241 68.638 68.868 0.018 0.000 0.884 63 T HN 0.772 nan 8.240 nan 0.000 0.457 64 D N 0.863 121.255 120.400 -0.013 0.000 2.312 64 D HA -0.044 4.595 4.640 -0.001 0.000 0.211 64 D C 1.791 178.107 176.300 0.027 0.000 0.964 64 D CA 0.462 54.462 54.000 0.000 0.000 0.877 64 D CB -0.789 40.001 40.800 -0.015 0.000 0.924 64 D HN 0.365 nan 8.370 nan 0.000 0.515 65 c N 0.514 119.130 118.600 0.027 0.000 2.507 65 c HA 0.399 4.968 4.570 -0.001 0.000 0.280 65 c C 3.068 177.377 174.090 0.365 0.000 1.345 65 c CA 0.480 56.897 56.329 0.146 0.000 1.736 65 c CB -0.587 41.906 42.510 -0.028 0.000 2.060 65 c HN 0.473 nan 8.230 nan 0.000 0.498 66 A N 1.351 124.388 122.820 0.361 0.000 1.940 66 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 66 A C 2.046 179.692 177.584 0.103 0.000 1.176 66 A CA 1.800 54.066 52.037 0.381 0.000 0.631 66 A CB -0.378 18.804 19.000 0.303 0.000 0.814 66 A HN 0.710 nan 8.150 nan 0.000 0.446 67 E N -0.837 119.404 120.200 0.069 0.000 2.276 67 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 67 E C 1.715 178.307 176.600 -0.015 0.000 0.983 67 E CA 0.921 57.326 56.400 0.009 0.000 0.861 67 E CB -0.085 29.622 29.700 0.011 0.000 0.817 67 E HN 0.643 nan 8.360 nan 0.000 0.485 68 K N 0.538 120.943 120.400 0.009 0.000 2.211 68 K HA 0.054 4.374 4.320 -0.001 0.000 0.201 68 K C 0.315 176.885 176.600 -0.050 0.000 1.052 68 K CA 0.358 56.639 56.287 -0.010 0.000 0.973 68 K CB 0.395 32.908 32.500 0.021 0.000 0.766 68 K HN -0.018 nan 8.250 nan 0.000 0.466 69 c N 2.507 121.087 118.600 -0.033 0.000 2.330 69 c HA 0.461 5.030 4.570 -0.001 0.000 0.344 69 c C -0.015 173.903 174.090 -0.287 0.000 1.273 69 c CA -1.060 55.199 56.329 -0.116 0.000 1.879 69 c CB 0.117 42.661 42.510 0.057 0.000 2.376 69 c HN 0.379 nan 8.230 nan 0.000 0.534 70 M N 4.324 123.653 119.600 -0.452 0.000 2.238 70 M HA 0.549 5.029 4.480 -0.001 0.000 0.350 70 M C -0.644 175.298 176.300 -0.597 0.000 1.138 70 M CA -0.407 54.566 55.300 -0.545 0.000 1.040 70 M CB 0.555 32.783 32.600 -0.620 0.000 1.639 70 M HN 0.451 nan 8.290 nan 0.000 0.451 71 I N 0.246 120.474 120.570 -0.570 0.000 2.519 71 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 71 I C 0.265 176.081 176.117 -0.501 0.000 1.047 71 I CA -0.065 60.932 61.300 -0.505 0.000 1.381 71 I CB 0.122 37.801 38.000 -0.535 0.000 1.417 71 I HN 0.544 nan 8.210 nan 0.000 0.540 72 E N 2.971 123.048 120.200 -0.204 0.000 2.259 72 E HA 0.547 4.897 4.350 -0.001 0.000 0.257 72 E C 0.101 176.829 176.600 0.214 0.000 0.998 72 E CA -0.713 55.675 56.400 -0.020 0.000 0.866 72 E CB 1.447 31.223 29.700 0.125 0.000 1.220 72 E HN 0.835 nan 8.360 nan 0.000 0.415 73 G N -0.472 108.486 108.800 0.263 0.000 2.667 73 G HA2 0.284 4.244 3.960 -0.001 0.000 0.250 73 G HA3 0.284 4.244 3.960 -0.001 0.000 0.250 73 G C 0.526 175.497 174.900 0.118 0.000 1.212 73 G CA 0.347 45.573 45.100 0.210 0.000 0.874 73 G HN 0.418 nan 8.290 nan 0.000 0.561 74 A N -0.332 122.452 122.820 -0.060 0.000 2.178 74 A HA 0.479 4.798 4.320 -0.001 0.000 0.211 74 A C 2.032 179.568 177.584 -0.080 0.000 1.157 74 A CA 1.448 53.395 52.037 -0.150 0.000 0.780 74 A CB -0.918 17.579 19.000 -0.838 0.000 0.828 74 A HN 2.412 nan 8.150 nan 0.000 0.476 75 G N 0.285 109.049 108.800 -0.061 0.000 2.596 75 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.304 75 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.304 75 G C 0.100 174.994 174.900 -0.010 0.000 1.189 75 G CA 0.440 45.541 45.100 0.002 0.000 0.986 75 G HN 0.592 nan 8.290 nan 0.000 0.548 76 D N 0.765 121.195 120.400 0.050 0.000 2.383 76 D HA 0.362 5.001 4.640 -0.001 0.000 0.245 76 D C 1.221 177.607 176.300 0.143 0.000 1.263 76 D CA -0.138 53.924 54.000 0.103 0.000 0.936 76 D CB -0.228 40.632 40.800 0.099 0.000 1.053 76 D HN 0.388 nan 8.370 nan 0.000 0.507 77 Y N 2.450 122.886 120.300 0.227 0.000 2.274 77 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 77 Y C 2.082 178.125 175.900 0.239 0.000 1.145 77 Y CA 0.664 58.953 58.100 0.315 0.000 1.203 77 Y CB 0.230 38.835 38.460 0.241 0.000 0.984 77 Y HN 0.439 nan 8.280 nan 0.000 0.533 78 L N -0.978 120.418 121.223 0.289 0.000 1.925 78 L HA -0.149 4.190 4.340 -0.001 0.000 0.214 78 L C 2.654 179.567 176.870 0.072 0.000 1.091 78 L CA 1.565 56.502 54.840 0.161 0.000 0.768 78 L CB -1.169 40.960 42.059 0.117 0.000 0.887 78 L HN 0.321 nan 8.230 nan 0.000 0.433 79 G N -1.234 107.590 108.800 0.039 0.000 2.624 79 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.221 79 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.221 79 G C 1.409 176.109 174.900 -0.334 0.000 1.169 79 G CA 1.792 46.875 45.100 -0.028 0.000 0.771 79 G HN 0.454 nan 8.290 nan 0.000 0.598 80 T N -1.170 113.108 114.554 -0.459 0.000 3.010 80 T HA 0.112 4.462 4.350 -0.001 0.000 0.252 80 T C 1.663 175.875 174.700 -0.813 0.000 1.047 80 T CA 0.769 62.166 62.100 -1.172 0.000 1.140 80 T CB -0.019 68.346 68.868 -0.839 0.000 0.885 80 T HN 0.351 nan 8.240 nan 0.000 0.464 81 Y N 0.331 120.604 120.300 -0.045 0.000 2.467 81 Y HA 0.428 4.977 4.550 -0.001 0.000 0.250 81 Y C 1.819 177.811 175.900 0.154 0.000 1.155 81 Y CA -0.541 57.641 58.100 0.137 0.000 1.249 81 Y CB 0.084 38.715 38.460 0.284 0.000 1.146 81 Y HN 0.273 nan 8.280 nan 0.000 0.524 82 G N 0.748 109.651 108.800 0.172 0.000 2.180 82 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.263 82 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.263 82 G C 0.271 175.253 174.900 0.137 0.000 0.989 82 G CA 0.332 45.516 45.100 0.139 0.000 0.692 82 G HN 0.629 nan 8.290 nan 0.000 0.526 83 A N -0.325 122.611 122.820 0.193 0.000 2.304 83 A HA 0.942 5.261 4.320 -0.001 0.000 0.323 83 A C 0.324 177.934 177.584 0.044 0.000 1.195 83 A CA 0.710 52.773 52.037 0.043 0.000 0.826 83 A CB 1.454 20.454 19.000 -0.001 0.000 1.184 83 A HN 1.990 nan 8.150 nan 0.000 0.496 84 S N 0.815 116.481 115.700 -0.056 0.000 2.625 84 S HA 0.862 5.331 4.470 -0.001 0.000 0.271 84 S C -0.545 174.010 174.600 -0.075 0.000 1.161 84 S CA -0.103 58.080 58.200 -0.028 0.000 0.820 84 S CB 1.685 64.894 63.200 0.016 0.000 1.137 84 S HN 1.544 nan 8.310 nan 0.000 0.470 85 T N -0.323 114.207 114.554 -0.040 0.000 2.883 85 T HA 0.788 5.137 4.350 -0.001 0.000 0.301 85 T C -1.561 173.135 174.700 -0.007 0.000 1.158 85 T CA -0.326 61.752 62.100 -0.036 0.000 1.007 85 T CB 1.723 70.567 68.868 -0.040 0.000 1.186 85 T HN 1.083 nan 8.240 nan 0.000 0.499 86 S N 1.118 116.818 115.700 0.000 0.000 2.605 86 S HA 0.593 5.062 4.470 -0.001 0.000 0.279 86 S C 0.490 175.101 174.600 0.019 0.000 1.166 86 S CA 0.520 58.726 58.200 0.010 0.000 0.975 86 S CB 0.526 63.729 63.200 0.005 0.000 1.111 86 S HN 1.824 nan 8.310 nan 0.000 0.465 87 G N 4.426 113.242 108.800 0.025 0.000 2.629 87 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.313 87 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.313 87 G C -0.040 174.890 174.900 0.049 0.000 1.217 87 G CA 1.014 46.133 45.100 0.033 0.000 0.994 87 G HN 1.066 nan 8.290 nan 0.000 0.549 88 D N 1.242 121.677 120.400 0.059 0.000 2.587 88 D HA 0.620 5.259 4.640 -0.001 0.000 0.233 88 D C 0.396 176.751 176.300 0.091 0.000 1.213 88 D CA 0.732 54.786 54.000 0.090 0.000 0.827 88 D CB 0.021 40.883 40.800 0.104 0.000 1.006 88 D HN 1.158 nan 8.370 nan 0.000 0.490 89 A N 0.445 123.301 122.820 0.061 0.000 2.356 89 A HA 0.575 4.895 4.320 -0.001 0.000 0.310 89 A C -1.430 176.164 177.584 0.016 0.000 1.075 89 A CA -0.851 51.214 52.037 0.046 0.000 0.746 89 A CB 1.486 20.496 19.000 0.016 0.000 1.221 89 A HN 0.210 nan 8.150 nan 0.000 0.443 90 L N 2.431 123.673 121.223 0.032 0.000 2.280 90 L HA 0.645 4.985 4.340 -0.001 0.000 0.287 90 L C -0.258 176.552 176.870 -0.100 0.000 1.023 90 L CA 0.355 55.175 54.840 -0.033 0.000 0.819 90 L CB 1.159 43.238 42.059 0.032 0.000 1.212 90 L HN 0.648 nan 8.230 nan 0.000 0.420 91 T N 6.498 120.964 114.554 -0.148 0.000 2.770 91 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 91 T C -0.264 174.344 174.700 -0.153 0.000 0.988 91 T CA -0.384 61.624 62.100 -0.153 0.000 0.957 91 T CB 0.824 69.633 68.868 -0.097 0.000 0.930 91 T HN 0.330 nan 8.240 nan 0.000 0.443 92 L N 3.721 124.861 121.223 -0.137 0.000 2.298 92 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 92 L C 0.486 177.376 176.870 0.033 0.000 1.013 92 L CA -0.994 53.819 54.840 -0.046 0.000 0.824 92 L CB 1.349 43.406 42.059 -0.004 0.000 1.221 92 L HN 0.386 nan 8.230 nan 0.000 0.418 93 K N 1.980 122.435 120.400 0.092 0.000 2.350 93 K HA 0.043 4.363 4.320 -0.001 0.000 0.279 93 K C 0.630 177.379 176.600 0.249 0.000 1.027 93 K CA -0.159 56.213 56.287 0.141 0.000 0.969 93 K CB 1.390 33.961 32.500 0.118 0.000 0.954 93 K HN 0.382 nan 8.250 nan 0.000 0.474 94 F N 3.509 123.526 119.950 0.112 0.000 2.053 94 F HA -0.075 4.452 4.527 -0.000 0.000 0.292 94 F C 0.514 176.423 175.800 0.180 0.000 1.125 94 F CA 0.901 58.994 58.000 0.154 0.000 1.193 94 F CB 0.118 39.194 39.000 0.126 0.000 0.996 94 F HN 0.113 nan 8.300 nan 0.000 0.470 95 V N 1.316 121.116 119.914 -0.190 0.000 2.483 95 V HA 0.423 4.542 4.120 -0.001 0.000 0.295 95 V C -0.668 175.394 176.094 -0.054 0.000 1.035 95 V CA -0.310 61.814 62.300 -0.294 0.000 0.896 95 V CB 1.521 33.100 31.823 -0.405 0.000 0.986 95 V HN 0.382 nan 8.190 nan 0.000 0.447 96 T N 2.374 116.919 114.554 -0.016 0.000 2.949 96 T HA 0.515 4.865 4.350 -0.001 0.000 0.300 96 T C -0.879 173.872 174.700 0.086 0.000 0.988 96 T CA -1.016 61.099 62.100 0.024 0.000 0.993 96 T CB 1.143 70.007 68.868 -0.008 0.000 0.984 96 T HN 0.616 nan 8.240 nan 0.000 0.442 97 K N 4.083 124.543 120.400 0.100 0.000 2.316 97 K HA 0.477 4.797 4.320 -0.001 0.000 0.267 97 K C -0.140 176.577 176.600 0.194 0.000 1.025 97 K CA -0.964 55.406 56.287 0.139 0.000 0.896 97 K CB 0.901 33.430 32.500 0.049 0.000 1.124 97 K HN 0.803 nan 8.250 nan 0.000 0.451 98 H N 0.239 119.297 119.070 -0.020 0.000 2.858 98 H HA 0.188 4.744 4.556 -0.001 0.000 0.318 98 H C 0.575 175.872 175.328 -0.052 0.000 1.419 98 H CA -1.272 54.762 56.048 -0.024 0.000 1.373 98 H CB 0.641 30.401 29.762 -0.004 0.000 1.915 98 H HN 0.657 nan 8.280 nan 0.000 0.704 99 E N -0.225 119.886 120.200 -0.148 0.000 2.339 99 E HA -0.194 4.156 4.350 -0.001 0.000 0.201 99 E C -0.676 175.547 176.600 -0.629 0.000 1.015 99 E CA 1.413 57.560 56.400 -0.422 0.000 0.841 99 E CB -0.074 29.274 29.700 -0.586 0.000 0.754 99 E HN 0.513 nan 8.360 nan 0.000 0.508 100 Y N -1.829 118.249 120.300 -0.370 0.000 2.583 100 Y HA 0.584 5.134 4.550 -0.001 0.000 0.303 100 Y C 0.046 175.627 175.900 -0.531 0.000 1.108 100 Y CA -0.952 56.938 58.100 -0.350 0.000 1.252 100 Y CB 0.716 39.023 38.460 -0.255 0.000 1.114 100 Y HN 0.109 nan 8.280 nan 0.000 0.594 101 G N -0.168 108.426 108.800 -0.343 0.000 2.340 101 G HA2 0.315 4.274 3.960 -0.001 0.000 0.527 101 G HA3 0.315 4.274 3.960 -0.001 0.000 0.527 101 G C -1.078 173.773 174.900 -0.081 0.000 1.381 101 G CA -0.696 44.255 45.100 -0.248 0.000 1.001 101 G HN 0.279 nan 8.290 nan 0.000 0.626 102 T N -0.358 114.231 114.554 0.059 0.000 2.938 102 T HA 0.791 5.140 4.350 -0.001 0.000 0.285 102 T C -0.123 174.652 174.700 0.126 0.000 1.028 102 T CA -0.282 61.883 62.100 0.108 0.000 1.005 102 T CB 1.745 70.635 68.868 0.036 0.000 1.157 102 T HN 1.153 nan 8.240 nan 0.000 0.550 103 N N -0.083 118.670 118.700 0.088 0.000 2.864 103 N HA 0.334 5.074 4.740 -0.001 0.000 0.247 103 N C -2.106 173.471 175.510 0.111 0.000 1.071 103 N CA -0.424 52.694 53.050 0.115 0.000 1.056 103 N CB 1.097 39.659 38.487 0.125 0.000 1.661 103 N HN 0.311 nan 8.380 nan 0.000 0.570 104 V N 3.132 123.133 119.914 0.145 0.000 2.370 104 V HA 0.824 4.944 4.120 -0.001 0.000 0.283 104 V C 1.354 177.684 176.094 0.394 0.000 1.023 104 V CA 0.447 62.829 62.300 0.138 0.000 0.857 104 V CB 0.348 32.253 31.823 0.136 0.000 0.985 104 V HN 1.071 nan 8.190 nan 0.000 0.443 105 G N 5.370 114.442 108.800 0.454 0.000 2.726 105 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.261 105 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.261 105 G C -0.063 175.281 174.900 0.740 0.000 1.352 105 G CA 0.029 45.499 45.100 0.617 0.000 0.906 105 G HN 1.545 nan 8.290 nan 0.000 0.566 106 S N -1.651 114.430 115.700 0.636 0.000 2.671 106 S HA 0.840 5.310 4.470 -0.001 0.000 0.277 106 S C -0.633 174.008 174.600 0.069 0.000 1.165 106 S CA -0.187 58.205 58.200 0.320 0.000 0.822 106 S CB 2.597 66.016 63.200 0.365 0.000 1.150 106 S HN 1.456 nan 8.310 nan 0.000 0.479 107 R N 0.209 120.312 120.500 -0.662 0.000 2.508 107 R HA 0.605 4.945 4.340 -0.001 0.000 0.283 107 R C -2.294 173.430 176.300 -0.961 0.000 1.120 107 R CA -0.427 55.335 56.100 -0.563 0.000 0.958 107 R CB 0.842 30.833 30.300 -0.516 0.000 1.215 107 R HN 0.609 nan 8.270 nan 0.000 0.427 108 F N 2.989 122.442 119.950 -0.827 0.000 2.538 108 F HA 0.556 5.083 4.527 -0.001 0.000 0.325 108 F C -0.677 174.534 175.800 -0.981 0.000 1.066 108 F CA -0.529 56.989 58.000 -0.803 0.000 0.946 108 F CB 1.486 40.229 39.000 -0.428 0.000 1.199 108 F HN 0.341 nan 8.300 nan 0.000 0.473 109 Y N 1.458 121.707 120.300 -0.086 0.000 2.549 109 Y HA 0.617 5.167 4.550 -0.001 0.000 0.339 109 Y C -0.620 175.251 175.900 -0.048 0.000 1.053 109 Y CA -1.387 56.633 58.100 -0.133 0.000 1.105 109 Y CB 1.282 39.599 38.460 -0.238 0.000 1.258 109 Y HN 0.359 nan 8.280 nan 0.000 0.478 110 L N 4.343 125.620 121.223 0.089 0.000 2.289 110 L HA 0.617 4.956 4.340 -0.001 0.000 0.285 110 L C -0.576 176.357 176.870 0.106 0.000 1.049 110 L CA -0.496 54.373 54.840 0.049 0.000 0.804 110 L CB 0.454 42.491 42.059 -0.037 0.000 1.195 110 L HN 0.702 nan 8.230 nan 0.000 0.428 111 M N 2.439 122.081 119.600 0.070 0.000 2.716 111 M HA 0.528 5.007 4.480 -0.001 0.000 0.307 111 M C -0.765 175.552 176.300 0.029 0.000 1.223 111 M CA -0.824 54.508 55.300 0.053 0.000 0.871 111 M CB 1.575 34.149 32.600 -0.042 0.000 1.739 111 M HN 0.532 nan 8.290 nan 0.000 0.475 112 N N 0.624 119.322 118.700 -0.002 0.000 2.918 112 N HA 0.575 5.315 4.740 -0.001 0.000 0.270 112 N C -0.565 174.935 175.510 -0.018 0.000 1.536 112 N CA 0.880 53.938 53.050 0.012 0.000 0.877 112 N CB 0.577 39.059 38.487 -0.007 0.000 1.190 112 N HN 1.155 nan 8.380 nan 0.000 0.492 113 G N 2.215 111.009 108.800 -0.010 0.000 2.566 113 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.599 113 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.599 113 G C -2.435 172.434 174.900 -0.053 0.000 1.292 113 G CA -0.408 44.680 45.100 -0.019 0.000 0.922 113 G HN 0.259 nan 8.290 nan 0.000 0.514 114 P HA 0.228 nan 4.420 nan 0.000 0.252 114 P C 0.509 177.779 177.300 -0.051 0.000 1.218 114 P CA 1.083 64.200 63.100 0.028 0.000 0.807 114 P CB 0.391 32.171 31.700 0.134 0.000 1.072 115 D N -0.325 120.016 120.400 -0.099 0.000 2.380 115 D HA 0.059 4.698 4.640 -0.001 0.000 0.212 115 D C 0.955 177.120 176.300 -0.224 0.000 1.021 115 D CA 0.929 54.853 54.000 -0.126 0.000 0.884 115 D CB 0.453 41.205 40.800 -0.081 0.000 1.001 115 D HN 0.319 nan 8.370 nan 0.000 0.506 116 K N -0.860 119.388 120.400 -0.252 0.000 2.367 116 K HA 0.337 4.656 4.320 -0.001 0.000 0.272 116 K C -1.166 175.233 176.600 -0.335 0.000 1.046 116 K CA -0.846 55.215 56.287 -0.376 0.000 0.895 116 K CB 0.832 33.198 32.500 -0.223 0.000 1.512 116 K HN -0.271 nan 8.250 nan 0.000 0.433 117 Y N 1.010 121.253 120.300 -0.096 0.000 2.299 117 Y HA 0.184 4.734 4.550 -0.001 0.000 0.326 117 Y C 0.485 176.305 175.900 -0.133 0.000 1.164 117 Y CA -0.491 57.549 58.100 -0.100 0.000 1.234 117 Y CB 1.063 39.463 38.460 -0.100 0.000 1.219 117 Y HN 0.546 nan 8.280 nan 0.000 0.497 118 Q N 2.967 122.779 119.800 0.020 0.000 2.296 118 Q HA 0.265 4.605 4.340 -0.001 0.000 0.263 118 Q C -1.153 174.577 176.000 -0.451 0.000 1.026 118 Q CA -0.119 55.545 55.803 -0.231 0.000 0.912 118 Q CB 0.335 28.888 28.738 -0.308 0.000 1.198 118 Q HN 0.446 nan 8.270 nan 0.000 0.407 119 M N 3.997 123.308 119.600 -0.481 0.000 2.342 119 M HA 0.424 4.903 4.480 -0.001 0.000 0.332 119 M C -0.855 174.894 176.300 -0.919 0.000 1.166 119 M CA -0.224 54.812 55.300 -0.439 0.000 1.086 119 M CB 0.522 33.006 32.600 -0.195 0.000 1.541 119 M HN 0.553 nan 8.290 nan 0.000 0.462 120 F N 1.198 120.994 119.950 -0.256 0.000 2.540 120 F HA 0.422 4.949 4.527 -0.001 0.000 0.317 120 F C 0.310 175.975 175.800 -0.225 0.000 1.104 120 F CA -0.971 56.764 58.000 -0.442 0.000 0.913 120 F CB 1.245 39.826 39.000 -0.699 0.000 1.170 120 F HN 0.441 nan 8.300 nan 0.000 0.450 121 N N 3.371 122.115 118.700 0.074 0.000 2.438 121 N HA 0.293 5.033 4.740 -0.001 0.000 0.282 121 N C 0.185 175.870 175.510 0.292 0.000 1.037 121 N CA -0.347 52.781 53.050 0.131 0.000 0.942 121 N CB 2.208 40.770 38.487 0.125 0.000 1.136 121 N HN 0.510 nan 8.380 nan 0.000 0.481 122 L N 1.201 122.493 121.223 0.114 0.000 2.357 122 L HA 0.275 4.615 4.340 -0.001 0.000 0.211 122 L C 1.107 178.109 176.870 0.218 0.000 1.075 122 L CA 0.540 55.438 54.840 0.096 0.000 0.830 122 L CB -0.144 41.725 42.059 -0.317 0.000 0.996 122 L HN 0.553 nan 8.230 nan 0.000 0.467 123 M N -0.321 119.376 119.600 0.161 0.000 2.217 123 M HA 0.380 4.860 4.480 -0.001 0.000 0.352 123 M C 1.145 177.541 176.300 0.159 0.000 1.376 123 M CA 0.896 56.300 55.300 0.174 0.000 1.107 123 M CB 0.357 33.036 32.600 0.131 0.000 1.723 123 M HN 0.291 nan 8.290 nan 0.000 0.461 124 G N 2.932 111.823 108.800 0.152 0.000 2.176 124 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 124 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 124 G C -0.272 174.680 174.900 0.088 0.000 0.979 124 G CA 0.420 45.586 45.100 0.110 0.000 0.641 124 G HN 0.720 nan 8.290 nan 0.000 0.530 125 N N -0.013 118.753 118.700 0.109 0.000 2.531 125 N HA 0.650 5.389 4.740 -0.001 0.000 0.290 125 N C -0.661 174.784 175.510 -0.108 0.000 1.257 125 N CA -0.426 52.605 53.050 -0.031 0.000 0.863 125 N CB 1.222 39.685 38.487 -0.039 0.000 1.320 125 N HN 0.546 nan 8.380 nan 0.000 0.538 126 E N 0.196 120.177 120.200 -0.366 0.000 2.343 126 E HA 0.435 4.785 4.350 -0.001 0.000 0.278 126 E C -1.866 174.531 176.600 -0.339 0.000 0.910 126 E CA -0.830 55.377 56.400 -0.321 0.000 0.757 126 E CB 1.695 31.274 29.700 -0.201 0.000 1.218 126 E HN 0.386 nan 8.360 nan 0.000 0.435 127 L N 2.143 123.359 121.223 -0.012 0.000 2.329 127 L HA 0.859 5.199 4.340 -0.001 0.000 0.279 127 L C -1.277 175.672 176.870 0.132 0.000 1.014 127 L CA -0.379 54.591 54.840 0.218 0.000 0.814 127 L CB 1.623 44.007 42.059 0.542 0.000 1.257 127 L HN 0.799 nan 8.230 nan 0.000 0.424 128 A N 4.775 127.701 122.820 0.177 0.000 2.330 128 A HA 0.825 5.145 4.320 -0.001 0.000 0.327 128 A C -1.153 176.559 177.584 0.213 0.000 1.155 128 A CA -0.431 51.675 52.037 0.116 0.000 0.803 128 A CB 0.698 19.888 19.000 0.317 0.000 1.208 128 A HN 0.786 nan 8.150 nan 0.000 0.477 129 F N 0.037 119.964 119.950 -0.038 0.000 2.631 129 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 129 F C -1.199 174.559 175.800 -0.070 0.000 1.097 129 F CA -1.226 56.759 58.000 -0.025 0.000 0.952 129 F CB 1.380 40.328 39.000 -0.087 0.000 1.307 129 F HN 0.389 nan 8.300 nan 0.000 0.450 130 D N 2.181 122.650 120.400 0.115 0.000 2.175 130 D HA 0.509 5.148 4.640 -0.001 0.000 0.248 130 D C -1.022 175.288 176.300 0.017 0.000 1.047 130 D CA -0.399 53.561 54.000 -0.066 0.000 0.883 130 D CB 2.777 43.557 40.800 -0.033 0.000 1.180 130 D HN 0.577 nan 8.370 nan 0.000 0.438 131 V N 0.867 120.597 119.914 -0.306 0.000 2.876 131 V HA 0.282 4.402 4.120 -0.001 0.000 0.312 131 V C -1.571 174.209 176.094 -0.524 0.000 1.085 131 V CA -0.726 61.410 62.300 -0.274 0.000 0.945 131 V CB 2.475 34.278 31.823 -0.034 0.000 1.017 131 V HN 0.417 nan 8.190 nan 0.000 0.428 132 D N 5.015 125.201 120.400 -0.357 0.000 2.472 132 D HA 0.416 5.055 4.640 -0.001 0.000 0.234 132 D C -0.088 176.046 176.300 -0.277 0.000 1.088 132 D CA -0.276 53.548 54.000 -0.292 0.000 0.882 132 D CB 1.197 41.871 40.800 -0.210 0.000 1.037 132 D HN 0.462 nan 8.370 nan 0.000 0.520 133 L N 1.392 122.504 121.223 -0.185 0.000 3.110 133 L HA 0.310 4.649 4.340 -0.001 0.000 0.266 133 L C 1.698 178.509 176.870 -0.099 0.000 1.257 133 L CA -0.532 54.238 54.840 -0.117 0.000 1.038 133 L CB -0.414 41.663 42.059 0.029 0.000 1.395 133 L HN 0.090 nan 8.230 nan 0.000 0.566 134 S N -0.157 115.471 115.700 -0.119 0.000 2.381 134 S HA -0.281 4.189 4.470 -0.001 0.000 0.230 134 S C 1.658 176.152 174.600 -0.176 0.000 1.052 134 S CA 2.213 60.328 58.200 -0.141 0.000 1.068 134 S CB -1.313 61.814 63.200 -0.122 0.000 0.918 134 S HN 0.700 nan 8.310 nan 0.000 0.448 135 T N -0.813 113.644 114.554 -0.161 0.000 3.186 135 T HA 0.443 4.793 4.350 -0.001 0.000 0.257 135 T C 0.117 174.698 174.700 -0.197 0.000 1.029 135 T CA -0.480 61.507 62.100 -0.189 0.000 0.916 135 T CB -0.348 68.438 68.868 -0.136 0.000 1.041 135 T HN 0.164 nan 8.240 nan 0.000 0.562 136 V N 2.622 122.438 119.914 -0.163 0.000 2.405 136 V HA 0.332 4.451 4.120 -0.001 0.000 0.264 136 V C 0.348 176.373 176.094 -0.115 0.000 1.048 136 V CA -0.597 61.611 62.300 -0.152 0.000 0.966 136 V CB 0.409 32.169 31.823 -0.105 0.000 1.015 136 V HN 0.423 nan 8.190 nan 0.000 0.477 137 E N 1.482 121.578 120.200 -0.174 0.000 2.267 137 E HA 0.335 4.685 4.350 -0.001 0.000 0.258 137 E C -0.062 176.491 176.600 -0.079 0.000 1.074 137 E CA -0.638 55.726 56.400 -0.061 0.000 0.915 137 E CB 1.604 31.125 29.700 -0.299 0.000 1.186 137 E HN 0.686 nan 8.360 nan 0.000 0.439 138 c N 0.619 119.091 118.600 -0.215 0.000 2.348 138 c HA 0.148 4.717 4.570 -0.001 0.000 0.391 138 c C 1.756 175.703 174.090 -0.238 0.000 1.463 138 c CA 1.578 57.681 56.329 -0.377 0.000 1.550 138 c CB -1.354 40.856 42.510 -0.499 0.000 2.539 138 c HN 0.985 nan 8.230 nan 0.000 0.588 139 G N 2.714 111.349 108.800 -0.274 0.000 2.299 139 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.237 139 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.237 139 G C 0.041 174.765 174.900 -0.293 0.000 1.027 139 G CA 0.363 45.319 45.100 -0.241 0.000 0.619 139 G HN 0.792 nan 8.290 nan 0.000 0.513 140 I N 0.665 121.032 120.570 -0.338 0.000 2.437 140 I HA 0.549 4.719 4.170 -0.001 0.000 0.298 140 I C -0.249 175.617 176.117 -0.420 0.000 0.984 140 I CA -1.113 59.927 61.300 -0.432 0.000 1.214 140 I CB 1.707 39.349 38.000 -0.597 0.000 1.365 140 I HN 0.071 nan 8.210 nan 0.000 0.469 141 N N 3.314 121.686 118.700 -0.546 0.000 2.354 141 N HA 0.237 4.977 4.740 -0.001 0.000 0.287 141 N C -1.000 174.361 175.510 -0.248 0.000 1.016 141 N CA -0.369 52.356 53.050 -0.541 0.000 0.871 141 N CB 1.988 39.862 38.487 -1.021 0.000 1.299 141 N HN 0.667 nan 8.380 nan 0.000 0.482 142 S N 2.780 118.503 115.700 0.037 0.000 2.488 142 S HA 0.736 5.206 4.470 -0.001 0.000 0.310 142 S C -0.538 174.455 174.600 0.656 0.000 1.093 142 S CA -0.683 57.724 58.200 0.344 0.000 1.129 142 S CB -0.182 63.128 63.200 0.183 0.000 0.989 142 S HN 0.611 nan 8.310 nan 0.000 0.479 143 A N 4.532 127.764 122.820 0.686 0.000 2.324 143 A HA 0.775 5.094 4.320 -0.001 0.000 0.330 143 A C -0.703 177.124 177.584 0.403 0.000 1.165 143 A CA -0.871 51.520 52.037 0.590 0.000 0.813 143 A CB 1.098 20.420 19.000 0.537 0.000 1.197 143 A HN 1.002 nan 8.150 nan 0.000 0.484 144 L N 3.283 124.543 121.223 0.063 0.000 2.313 144 L HA 0.848 5.188 4.340 -0.001 0.000 0.283 144 L C -1.201 175.661 176.870 -0.014 0.000 1.013 144 L CA -0.622 53.945 54.840 -0.456 0.000 0.816 144 L CB 1.237 42.417 42.059 -1.466 0.000 1.236 144 L HN 0.911 nan 8.230 nan 0.000 0.419 145 Y N 2.028 122.118 120.300 -0.351 0.000 2.779 145 Y HA 0.561 5.110 4.550 -0.001 0.000 0.340 145 Y C -2.103 173.593 175.900 -0.340 0.000 1.252 145 Y CA -1.885 56.095 58.100 -0.200 0.000 1.072 145 Y CB 0.698 39.213 38.460 0.092 0.000 1.343 145 Y HN 0.320 nan 8.280 nan 0.000 0.450 146 F N 1.862 121.840 119.950 0.047 0.000 2.469 146 F HA 0.747 5.274 4.527 -0.001 0.000 0.332 146 F C -0.233 175.594 175.800 0.046 0.000 1.103 146 F CA -1.070 56.897 58.000 -0.056 0.000 0.979 146 F CB 2.326 41.279 39.000 -0.078 0.000 1.137 146 F HN 0.557 nan 8.300 nan 0.000 0.463 147 V N -0.038 119.983 119.914 0.179 0.000 2.971 147 V HA 0.759 4.878 4.120 -0.001 0.000 0.309 147 V C -0.279 175.838 176.094 0.039 0.000 1.130 147 V CA -1.374 60.984 62.300 0.096 0.000 0.964 147 V CB 1.328 33.166 31.823 0.025 0.000 1.029 147 V HN 0.891 nan 8.190 nan 0.000 0.427 148 A N 4.497 127.332 122.820 0.026 0.000 3.004 148 A HA 0.449 4.768 4.320 -0.001 0.000 0.252 148 A C 0.461 178.066 177.584 0.035 0.000 1.802 148 A CA 0.003 52.058 52.037 0.029 0.000 1.424 148 A CB -1.033 17.992 19.000 0.043 0.000 1.005 148 A HN 0.865 nan 8.150 nan 0.000 0.631 149 M N 0.519 120.107 119.600 -0.020 0.000 2.157 149 M HA 0.159 4.638 4.480 -0.001 0.000 0.304 149 M C 0.410 176.701 176.300 -0.014 0.000 1.171 149 M CA 0.437 55.709 55.300 -0.046 0.000 1.157 149 M CB 0.525 32.978 32.600 -0.244 0.000 1.403 149 M HN 0.537 nan 8.290 nan 0.000 0.473 150 E N 0.564 120.747 120.200 -0.028 0.000 2.266 150 E HA 0.052 4.402 4.350 -0.001 0.000 0.277 150 E C 0.138 176.816 176.600 0.130 0.000 1.018 150 E CA -0.302 56.098 56.400 -0.000 0.000 0.840 150 E CB 1.086 30.733 29.700 -0.088 0.000 1.082 150 E HN 0.642 nan 8.360 nan 0.000 0.395 151 E N 1.964 122.214 120.200 0.084 0.000 2.130 151 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 151 E C 0.612 177.170 176.600 -0.070 0.000 0.998 151 E CA 1.883 58.334 56.400 0.085 0.000 0.806 151 E CB 0.137 29.830 29.700 -0.011 0.000 0.738 151 E HN 0.542 nan 8.360 nan 0.000 0.459 152 D N -1.591 118.752 120.400 -0.095 0.000 2.395 152 D HA 0.126 4.766 4.640 -0.001 0.000 0.226 152 D C 1.074 177.286 176.300 -0.147 0.000 1.146 152 D CA 0.501 54.396 54.000 -0.174 0.000 0.830 152 D CB 0.128 40.863 40.800 -0.109 0.000 0.958 152 D HN 0.285 nan 8.370 nan 0.000 0.501 153 G N -0.015 108.768 108.800 -0.029 0.000 2.200 153 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.268 153 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.268 153 G C 1.136 176.053 174.900 0.029 0.000 0.986 153 G CA 0.379 45.566 45.100 0.145 0.000 0.677 153 G HN 1.480 nan 8.290 nan 0.000 0.532 154 G N -1.563 107.220 108.800 -0.028 0.000 2.164 154 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.212 154 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.212 154 G C 0.846 175.786 174.900 0.066 0.000 1.031 154 G CA 1.029 46.129 45.100 0.000 0.000 0.730 154 G HN 0.739 nan 8.290 nan 0.000 0.501 155 M N -0.520 119.080 119.600 -0.001 0.000 2.248 155 M HA 0.192 4.671 4.480 -0.001 0.000 0.265 155 M C 2.630 178.922 176.300 -0.014 0.000 1.079 155 M CA 2.143 57.444 55.300 0.001 0.000 1.150 155 M CB -0.117 32.467 32.600 -0.027 0.000 1.366 155 M HN 0.592 nan 8.290 nan 0.000 0.433 156 A N -1.254 121.534 122.820 -0.054 0.000 1.943 156 A HA -0.004 4.316 4.320 -0.001 0.000 0.213 156 A C 2.099 179.609 177.584 -0.124 0.000 1.181 156 A CA 1.232 53.226 52.037 -0.071 0.000 0.653 156 A CB -0.485 18.470 19.000 -0.074 0.000 0.833 156 A HN 0.445 nan 8.150 nan 0.000 0.451 157 S N -1.081 114.486 115.700 -0.223 0.000 2.402 157 S HA -0.026 4.444 4.470 -0.001 0.000 0.229 157 S C -0.265 173.997 174.600 -0.564 0.000 1.021 157 S CA 0.807 58.746 58.200 -0.435 0.000 0.974 157 S CB -0.311 62.518 63.200 -0.619 0.000 0.800 157 S HN 0.591 nan 8.310 nan 0.000 0.484 158 Y N 0.144 120.432 120.300 -0.019 0.000 2.805 158 Y HA 0.396 4.946 4.550 -0.001 0.000 0.339 158 Y C -2.391 173.509 175.900 0.001 0.000 1.012 158 Y CA -2.833 55.271 58.100 0.007 0.000 1.262 158 Y CB 0.469 38.946 38.460 0.028 0.000 1.100 158 Y HN 0.038 nan 8.280 nan 0.000 0.559 159 P HA -0.123 nan 4.420 nan 0.000 0.229 159 P C 1.243 178.581 177.300 0.062 0.000 1.150 159 P CA 1.372 64.505 63.100 0.055 0.000 0.765 159 P CB 0.413 32.132 31.700 0.033 0.000 0.783 160 S N -1.567 114.192 115.700 0.098 0.000 2.548 160 S HA 0.032 4.501 4.470 -0.001 0.000 0.215 160 S C 0.866 175.488 174.600 0.036 0.000 0.976 160 S CA -0.161 58.082 58.200 0.072 0.000 0.908 160 S CB -0.735 62.528 63.200 0.105 0.000 0.781 160 S HN 0.140 nan 8.310 nan 0.000 0.519 161 N N 2.262 120.989 118.700 0.045 0.000 2.437 161 N HA 0.138 4.877 4.740 -0.001 0.000 0.243 161 N C 0.206 175.711 175.510 -0.009 0.000 1.041 161 N CA 0.024 53.076 53.050 0.004 0.000 0.940 161 N CB 0.587 39.112 38.487 0.063 0.000 1.133 161 N HN 0.110 nan 8.380 nan 0.000 0.506 162 Q N 2.084 121.856 119.800 -0.047 0.000 2.171 162 Q HA 0.263 4.602 4.340 -0.001 0.000 0.218 162 Q C 0.345 176.348 176.000 0.005 0.000 0.822 162 Q CA -0.068 55.719 55.803 -0.026 0.000 0.987 162 Q CB 0.996 29.710 28.738 -0.040 0.000 1.144 162 Q HN 0.703 nan 8.270 nan 0.000 0.494 163 A N 0.425 123.252 122.820 0.012 0.000 2.140 163 A HA 0.427 4.747 4.320 -0.001 0.000 0.209 163 A C 1.303 179.006 177.584 0.197 0.000 1.181 163 A CA 0.713 52.837 52.037 0.147 0.000 0.824 163 A CB -0.168 18.799 19.000 -0.055 0.000 0.879 163 A HN 0.342 nan 8.150 nan 0.000 0.480 164 G N -0.332 108.508 108.800 0.066 0.000 2.493 164 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.602 164 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.602 164 G C 1.373 176.263 174.900 -0.018 0.000 1.372 164 G CA 1.240 46.342 45.100 0.003 0.000 0.906 164 G HN 1.458 nan 8.290 nan 0.000 0.517 165 A N -0.628 122.044 122.820 -0.247 0.000 1.927 165 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 165 A C 2.495 179.959 177.584 -0.199 0.000 1.185 165 A CA 2.667 54.384 52.037 -0.533 0.000 0.639 165 A CB -0.512 17.672 19.000 -1.359 0.000 0.820 165 A HN 0.780 nan 8.150 nan 0.000 0.451 166 R N -2.025 118.384 120.500 -0.152 0.000 2.139 166 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 166 R C 1.330 177.604 176.300 -0.043 0.000 1.145 166 R CA 1.742 57.796 56.100 -0.076 0.000 0.976 166 R CB -0.535 29.691 30.300 -0.123 0.000 0.866 166 R HN 0.690 nan 8.270 nan 0.000 0.449 167 Y N -0.309 120.054 120.300 0.106 0.000 2.457 167 Y HA 0.258 4.808 4.550 -0.001 0.000 0.263 167 Y C 1.355 177.324 175.900 0.114 0.000 1.164 167 Y CA 0.412 58.567 58.100 0.092 0.000 1.274 167 Y CB 0.812 39.284 38.460 0.020 0.000 1.097 167 Y HN 0.325 nan 8.280 nan 0.000 0.523 168 G N 1.183 110.153 108.800 0.284 0.000 2.164 168 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.212 168 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.212 168 G C 0.291 175.411 174.900 0.367 0.000 1.031 168 G CA 0.145 45.488 45.100 0.404 0.000 0.730 168 G HN 0.430 nan 8.290 nan 0.000 0.501 169 T N -2.668 112.054 114.554 0.280 0.000 2.788 169 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 169 T C 1.744 176.552 174.700 0.181 0.000 1.007 169 T CA 0.986 63.207 62.100 0.202 0.000 1.005 169 T CB 1.562 70.503 68.868 0.122 0.000 1.012 169 T HN 2.151 nan 8.240 nan 0.000 0.530 170 G N -0.114 108.767 108.800 0.136 0.000 2.153 170 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.252 170 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.252 170 G C -0.159 174.814 174.900 0.122 0.000 0.994 170 G CA 0.338 45.470 45.100 0.054 0.000 0.698 170 G HN 1.227 nan 8.290 nan 0.000 0.521 171 Y N 1.121 121.441 120.300 0.034 0.000 2.597 171 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 171 Y C 1.048 177.049 175.900 0.168 0.000 1.216 171 Y CA -0.149 57.952 58.100 0.002 0.000 1.463 171 Y CB 0.291 38.826 38.460 0.125 0.000 1.303 171 Y HN 0.892 nan 8.280 nan 0.000 0.576 172 c N 4.114 122.225 118.600 -0.816 0.000 3.171 172 c HA 0.940 5.510 4.570 -0.001 0.000 0.308 172 c C -1.348 172.201 174.090 -0.901 0.000 1.334 172 c CA -0.471 55.471 56.329 -0.646 0.000 1.473 172 c CB 1.410 43.744 42.510 -0.294 0.000 1.866 172 c HN 0.991 nan 8.230 nan 0.000 0.465 173 D N -0.854 119.240 120.400 -0.510 0.000 2.725 173 D HA 0.492 5.132 4.640 -0.001 0.000 0.292 173 D C 0.202 176.362 176.300 -0.233 0.000 1.288 173 D CA -0.050 53.764 54.000 -0.310 0.000 0.784 173 D CB 0.994 41.690 40.800 -0.172 0.000 1.308 173 D HN 1.031 nan 8.370 nan 0.000 0.429 174 A N -0.529 122.162 122.820 -0.216 0.000 2.248 174 A HA -0.104 4.215 4.320 -0.001 0.000 0.210 174 A C 1.561 179.047 177.584 -0.163 0.000 1.174 174 A CA 1.051 52.985 52.037 -0.172 0.000 0.750 174 A CB -0.582 18.308 19.000 -0.183 0.000 0.780 174 A HN 0.421 nan 8.150 nan 0.000 0.478 175 Q N -1.364 118.326 119.800 -0.184 0.000 2.096 175 Q HA 0.035 4.375 4.340 -0.001 0.000 0.197 175 Q C 0.291 176.226 176.000 -0.108 0.000 0.964 175 Q CA 1.087 56.801 55.803 -0.149 0.000 0.838 175 Q CB -0.505 28.153 28.738 -0.133 0.000 0.906 175 Q HN 0.696 nan 8.270 nan 0.000 0.444 176 c N -0.624 117.900 118.600 -0.127 0.000 0.171 176 c HA -0.005 4.564 4.570 -0.001 0.000 0.018 176 c C 0.050 174.107 174.090 -0.056 0.000 0.171 176 c CA -0.897 55.345 56.329 -0.144 0.000 0.505 176 c CB -1.149 41.291 42.510 -0.117 0.000 3.211 176 c HN 0.521 nan 8.230 nan 0.000 1.118 177 A N 4.220 126.994 122.820 -0.078 0.000 2.774 177 A HA 0.533 4.853 4.320 -0.001 0.000 0.326 177 A C 1.069 178.631 177.584 -0.037 0.000 1.478 177 A CA -0.352 51.689 52.037 0.007 0.000 1.099 177 A CB 0.109 19.167 19.000 0.096 0.000 1.148 177 A HN 0.832 nan 8.150 nan 0.000 0.519 178 R N 1.135 121.577 120.500 -0.096 0.000 2.313 178 R HA -0.033 4.307 4.340 -0.001 0.000 0.199 178 R C 0.479 176.620 176.300 -0.265 0.000 0.958 178 R CA 0.955 56.983 56.100 -0.121 0.000 1.047 178 R CB 0.253 30.514 30.300 -0.065 0.000 0.955 178 R HN 0.858 nan 8.270 nan 0.000 0.481 179 D N 0.412 120.523 120.400 -0.482 0.000 2.348 179 D HA -0.043 4.597 4.640 -0.001 0.000 0.211 179 D C 0.822 177.106 176.300 -0.027 0.000 0.998 179 D CA 0.016 53.743 54.000 -0.455 0.000 0.873 179 D CB 0.136 40.466 40.800 -0.782 0.000 0.925 179 D HN 0.070 nan 8.370 nan 0.000 0.524 180 L N 0.406 121.649 121.223 0.033 0.000 2.474 180 L HA 0.052 4.392 4.340 -0.001 0.000 0.259 180 L C 1.556 178.492 176.870 0.111 0.000 1.232 180 L CA -0.075 54.821 54.840 0.094 0.000 0.821 180 L CB 0.633 42.778 42.059 0.144 0.000 1.108 180 L HN -0.274 nan 8.230 nan 0.000 0.495 181 K N 0.210 120.605 120.400 -0.007 0.000 2.334 181 K HA 0.246 4.566 4.320 -0.001 0.000 0.195 181 K C -0.649 175.970 176.600 0.032 0.000 1.045 181 K CA 0.550 56.757 56.287 -0.134 0.000 1.004 181 K CB 0.234 32.395 32.500 -0.565 0.000 0.837 181 K HN 0.170 nan 8.250 nan 0.000 0.510 182 F N 0.149 120.111 119.950 0.020 0.000 2.540 182 F HA 0.463 4.990 4.527 -0.001 0.000 0.317 182 F C -0.583 175.243 175.800 0.043 0.000 1.104 182 F CA -1.255 56.764 58.000 0.032 0.000 0.913 182 F CB 1.963 40.977 39.000 0.024 0.000 1.170 182 F HN -0.430 nan 8.300 nan 0.000 0.450 183 V N 1.293 121.299 119.914 0.153 0.000 2.876 183 V HA 0.634 4.754 4.120 -0.001 0.000 0.312 183 V C 0.456 176.596 176.094 0.077 0.000 1.085 183 V CA -0.638 61.760 62.300 0.164 0.000 0.945 183 V CB 1.417 33.341 31.823 0.168 0.000 1.017 183 V HN 0.992 nan 8.190 nan 0.000 0.428 184 G N 2.184 110.891 108.800 -0.154 0.000 2.200 184 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.267 184 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.267 184 G C 1.264 175.776 174.900 -0.646 0.000 0.993 184 G CA 1.076 45.630 45.100 -0.908 0.000 0.701 184 G HN 2.534 nan 8.290 nan 0.000 0.524 185 G N -1.950 106.773 108.800 -0.128 0.000 2.159 185 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 185 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 185 G C 0.255 175.299 174.900 0.241 0.000 0.977 185 G CA 1.218 46.381 45.100 0.105 0.000 0.652 185 G HN 0.928 nan 8.290 nan 0.000 0.531 186 K N 0.003 120.535 120.400 0.221 0.000 2.328 186 K HA 0.793 5.113 4.320 -0.001 0.000 0.246 186 K C 0.284 176.742 176.600 -0.237 0.000 0.955 186 K CA -0.005 56.365 56.287 0.139 0.000 0.817 186 K CB 2.079 34.751 32.500 0.287 0.000 1.208 186 K HN 0.570 nan 8.250 nan 0.000 0.432 187 A N 1.485 123.915 122.820 -0.650 0.000 2.322 187 A HA 0.226 4.545 4.320 -0.001 0.000 0.269 187 A C 0.542 177.525 177.584 -1.002 0.000 1.094 187 A CA -0.246 51.051 52.037 -1.233 0.000 0.807 187 A CB 0.129 18.266 19.000 -1.438 0.000 1.047 187 A HN 0.646 nan 8.150 nan 0.000 0.487 188 N N 0.917 119.182 118.700 -0.725 0.000 2.362 188 N HA 0.031 4.770 4.740 -0.001 0.000 0.204 188 N C 1.150 176.404 175.510 -0.427 0.000 1.166 188 N CA 0.127 52.902 53.050 -0.458 0.000 0.831 188 N CB -0.250 38.282 38.487 0.075 0.000 1.008 188 N HN 0.740 nan 8.380 nan 0.000 0.472 189 I N 0.432 120.274 120.570 -1.213 0.000 2.226 189 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 189 I C 0.283 176.059 176.117 -0.568 0.000 1.100 189 I CA 1.021 61.397 61.300 -1.540 0.000 1.374 189 I CB 0.199 36.985 38.000 -2.023 0.000 1.057 189 I HN 0.035 nan 8.210 nan 0.000 0.413 190 E N 1.054 120.985 120.200 -0.449 0.000 1.800 190 E HA 0.145 4.494 4.350 -0.001 0.000 0.262 190 E C 0.632 177.182 176.600 -0.083 0.000 1.219 190 E CA 0.632 56.905 56.400 -0.211 0.000 1.051 190 E CB -0.418 29.190 29.700 -0.154 0.000 1.074 190 E HN 0.664 nan 8.360 nan 0.000 0.433 191 G N 3.079 111.870 108.800 -0.015 0.000 2.260 191 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.179 191 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.179 191 G C -0.024 174.953 174.900 0.128 0.000 1.002 191 G CA -0.571 44.558 45.100 0.049 0.000 0.677 191 G HN 0.567 nan 8.290 nan 0.000 0.486 192 W N 2.007 123.286 121.300 -0.035 0.000 2.651 192 W HA 0.214 4.873 4.660 -0.001 0.000 0.329 192 W C -0.211 176.357 176.519 0.081 0.000 1.077 192 W CA 1.014 58.401 57.345 0.071 0.000 1.270 192 W CB 0.378 29.978 29.460 0.233 0.000 1.138 192 W HN 0.079 nan 8.180 nan 0.000 0.558 193 K N 4.292 124.367 120.400 -0.542 0.000 2.473 193 K HA 0.152 4.471 4.320 -0.001 0.000 0.246 193 K C -0.358 175.919 176.600 -0.538 0.000 1.011 193 K CA -0.249 55.801 56.287 -0.395 0.000 0.984 193 K CB 0.866 33.225 32.500 -0.234 0.000 1.250 193 K HN 0.209 nan 8.250 nan 0.000 0.454 194 S N 1.467 116.990 115.700 -0.295 0.000 2.629 194 S HA -0.043 4.427 4.470 -0.001 0.000 0.302 194 S C 0.154 174.679 174.600 -0.124 0.000 1.244 194 S CA 0.063 58.181 58.200 -0.138 0.000 1.098 194 S CB 0.258 63.480 63.200 0.036 0.000 0.858 194 S HN 0.479 nan 8.310 nan 0.000 0.502 195 S N 2.735 118.361 115.700 -0.122 0.000 2.555 195 S HA 0.030 4.499 4.470 -0.001 0.000 0.293 195 S C 1.577 176.149 174.600 -0.046 0.000 1.248 195 S CA -0.088 58.063 58.200 -0.081 0.000 1.096 195 S CB 0.181 63.339 63.200 -0.071 0.000 0.881 195 S HN 0.872 nan 8.310 nan 0.000 0.498 196 T N 1.042 115.571 114.554 -0.041 0.000 3.380 196 T HA 0.122 4.472 4.350 -0.001 0.000 0.250 196 T C 1.132 175.829 174.700 -0.006 0.000 1.082 196 T CA 0.588 62.675 62.100 -0.020 0.000 0.968 196 T CB -0.244 68.612 68.868 -0.019 0.000 1.027 196 T HN 0.531 nan 8.240 nan 0.000 0.575 197 S N -1.138 114.563 115.700 0.001 0.000 2.917 197 S HA 0.196 4.665 4.470 -0.001 0.000 0.269 197 S C -0.073 174.586 174.600 0.099 0.000 1.072 197 S CA -0.340 57.899 58.200 0.066 0.000 0.967 197 S CB 0.246 63.510 63.200 0.107 0.000 0.906 197 S HN 0.411 nan 8.310 nan 0.000 0.463 198 D N 2.916 123.284 120.400 -0.052 0.000 2.233 198 D HA 0.427 5.066 4.640 -0.001 0.000 0.240 198 D C -1.795 174.471 176.300 -0.057 0.000 1.074 198 D CA -1.981 51.905 54.000 -0.190 0.000 0.838 198 D CB 2.337 42.822 40.800 -0.526 0.000 1.124 198 D HN 0.147 nan 8.370 nan 0.000 0.475 199 P HA 0.018 nan 4.420 nan 0.000 0.224 199 P C 0.514 177.824 177.300 0.017 0.000 1.157 199 P CA 0.502 63.607 63.100 0.008 0.000 0.799 199 P CB 0.827 32.538 31.700 0.018 0.000 0.809 200 N N -0.667 118.049 118.700 0.027 0.000 2.205 200 N HA 0.194 4.933 4.740 -0.001 0.000 0.201 200 N C 0.512 176.150 175.510 0.213 0.000 1.128 200 N CA 0.037 53.148 53.050 0.101 0.000 0.867 200 N CB 1.129 39.652 38.487 0.061 0.000 0.996 200 N HN 0.107 nan 8.380 nan 0.000 0.503 201 A N -0.075 122.812 122.820 0.112 0.000 2.313 201 A HA 0.900 5.219 4.320 -0.001 0.000 0.323 201 A C 0.241 177.881 177.584 0.093 0.000 1.133 201 A CA -0.369 51.741 52.037 0.120 0.000 0.847 201 A CB 1.652 20.633 19.000 -0.032 0.000 1.308 201 A HN 0.137 nan 8.150 nan 0.000 0.475 202 G N -1.782 106.976 108.800 -0.069 0.000 2.488 202 G HA2 0.570 4.529 3.960 -0.001 0.000 0.301 202 G HA3 0.570 4.529 3.960 -0.001 0.000 0.301 202 G C -2.013 172.308 174.900 -0.965 0.000 1.339 202 G CA -0.167 44.544 45.100 -0.650 0.000 0.803 202 G HN 1.289 nan 8.290 nan 0.000 0.482 203 V N -0.201 118.996 119.914 -1.195 0.000 2.733 203 V HA 0.813 4.932 4.120 -0.001 0.000 0.306 203 V C 0.625 176.456 176.094 -0.439 0.000 1.084 203 V CA 0.116 62.036 62.300 -0.635 0.000 0.905 203 V CB 1.676 33.343 31.823 -0.260 0.000 1.010 203 V HN 1.354 nan 8.190 nan 0.000 0.424 204 G N 3.566 112.309 108.800 -0.095 0.000 2.552 204 G HA2 0.629 4.589 3.960 -0.001 0.000 0.324 204 G HA3 0.629 4.589 3.960 -0.001 0.000 0.324 204 G C -2.188 172.749 174.900 0.061 0.000 1.217 204 G CA -1.495 43.664 45.100 0.100 0.000 0.989 204 G HN 0.520 nan 8.290 nan 0.000 0.490 205 P HA -0.078 nan 4.420 nan 0.000 0.215 205 P C -0.011 177.450 177.300 0.269 0.000 1.157 205 P CA 1.080 64.288 63.100 0.181 0.000 0.868 205 P CB -0.005 31.866 31.700 0.284 0.000 0.788 206 Y N -0.640 119.657 120.300 -0.006 0.000 2.299 206 Y HA 0.524 5.074 4.550 -0.001 0.000 0.326 206 Y C 1.161 177.039 175.900 -0.037 0.000 1.164 206 Y CA -1.483 56.602 58.100 -0.026 0.000 1.234 206 Y CB 1.027 39.465 38.460 -0.038 0.000 1.219 206 Y HN -0.151 nan 8.280 nan 0.000 0.497 207 G N 0.812 109.663 108.800 0.087 0.000 2.643 207 G HA2 0.431 4.391 3.960 -0.001 0.000 0.305 207 G HA3 0.431 4.391 3.960 -0.001 0.000 0.305 207 G C -1.424 173.382 174.900 -0.156 0.000 1.387 207 G CA -0.881 44.205 45.100 -0.024 0.000 0.982 207 G HN 0.557 nan 8.290 nan 0.000 0.501 208 S N 0.093 115.660 115.700 -0.222 0.000 2.457 208 S HA 0.551 5.021 4.470 -0.001 0.000 0.289 208 S C -0.072 174.187 174.600 -0.568 0.000 1.163 208 S CA -0.655 57.221 58.200 -0.541 0.000 1.078 208 S CB 0.980 63.880 63.200 -0.500 0.000 0.987 208 S HN 0.693 nan 8.310 nan 0.000 0.482 209 c N 2.822 120.941 118.600 -0.801 0.000 2.456 209 c HA 0.937 5.507 4.570 -0.001 0.000 0.325 209 c C 0.432 174.116 174.090 -0.677 0.000 1.217 209 c CA -1.023 54.869 56.329 -0.728 0.000 1.687 209 c CB -0.375 41.602 42.510 -0.889 0.000 2.270 209 c HN 1.155 nan 8.230 nan 0.000 0.499 210 c N 0.455 118.861 118.600 -0.323 0.000 3.312 210 c HA 0.889 5.459 4.570 -0.001 0.000 0.332 210 c C 0.103 174.170 174.090 -0.039 0.000 1.340 210 c CA -0.830 55.429 56.329 -0.117 0.000 1.265 210 c CB 0.419 42.881 42.510 -0.081 0.000 1.563 210 c HN 1.402 nan 8.230 nan 0.000 0.471 211 A N 0.653 123.489 122.820 0.027 0.000 2.520 211 A HA 0.478 4.798 4.320 -0.001 0.000 0.235 211 A C 0.152 177.772 177.584 0.060 0.000 1.065 211 A CA 0.560 52.627 52.037 0.051 0.000 0.764 211 A CB 0.078 19.108 19.000 0.049 0.000 1.002 211 A HN 1.052 nan 8.150 nan 0.000 0.502 212 E N 1.759 122.027 120.200 0.113 0.000 2.283 212 E HA 0.460 4.810 4.350 -0.001 0.000 0.258 212 E C -1.713 175.056 176.600 0.281 0.000 0.893 212 E CA -0.525 55.961 56.400 0.143 0.000 0.798 212 E CB 0.746 30.416 29.700 -0.050 0.000 1.242 212 E HN 0.515 nan 8.360 nan 0.000 0.414 213 I N 3.958 124.718 120.570 0.316 0.000 2.287 213 I HA 0.140 4.310 4.170 -0.001 0.000 0.290 213 I C -0.340 176.067 176.117 0.482 0.000 1.069 213 I CA -0.461 61.051 61.300 0.354 0.000 1.237 213 I CB 0.856 39.002 38.000 0.243 0.000 1.418 213 I HN 0.367 nan 8.210 nan 0.000 0.481 214 D N 6.019 126.701 120.400 0.469 0.000 2.541 214 D HA 0.031 4.670 4.640 -0.001 0.000 0.231 214 D C 1.521 178.228 176.300 0.678 0.000 1.163 214 D CA 0.182 54.468 54.000 0.477 0.000 1.077 214 D CB 0.583 41.623 40.800 0.401 0.000 1.110 214 D HN 0.266 nan 8.370 nan 0.000 0.499 215 V N 1.076 121.436 119.914 0.743 0.000 2.324 215 V HA -0.175 3.945 4.120 -0.001 0.000 0.250 215 V C 0.862 177.483 176.094 0.878 0.000 1.060 215 V CA 1.130 63.974 62.300 0.907 0.000 1.042 215 V CB -0.086 32.124 31.823 0.646 0.000 0.650 215 V HN 0.632 nan 8.190 nan 0.000 0.450 216 W N 0.763 122.332 121.300 0.448 0.000 2.822 216 W HA 0.324 4.983 4.660 -0.001 0.000 0.317 216 W C -1.216 175.545 176.519 0.402 0.000 1.033 216 W CA -0.770 56.828 57.345 0.422 0.000 1.252 216 W CB 1.286 30.997 29.460 0.418 0.000 1.186 216 W HN 0.084 nan 8.180 nan 0.000 0.383 217 E N 3.350 123.662 120.200 0.187 0.000 2.174 217 E HA 0.451 4.800 4.350 -0.001 0.000 0.282 217 E C 0.003 176.462 176.600 -0.236 0.000 0.992 217 E CA 0.099 56.571 56.400 0.119 0.000 0.803 217 E CB 2.263 32.175 29.700 0.353 0.000 1.090 217 E HN 0.414 nan 8.360 nan 0.000 0.396 218 S N 2.628 118.213 115.700 -0.192 0.000 2.636 218 S HA 0.669 5.138 4.470 -0.001 0.000 0.266 218 S C -1.089 173.510 174.600 -0.003 0.000 1.147 218 S CA -0.866 57.196 58.200 -0.230 0.000 0.815 218 S CB 1.961 64.832 63.200 -0.548 0.000 1.119 218 S HN 0.600 nan 8.310 nan 0.000 0.470 219 N N -0.676 118.103 118.700 0.131 0.000 3.356 219 N HA 0.440 5.180 4.740 -0.001 0.000 0.246 219 N C 0.267 175.909 175.510 0.219 0.000 1.480 219 N CA -0.276 52.855 53.050 0.135 0.000 0.877 219 N CB 0.566 39.081 38.487 0.048 0.000 1.431 219 N HN 1.291 nan 8.380 nan 0.000 0.500 220 A N -1.086 121.741 122.820 0.011 0.000 2.259 220 A HA 0.070 4.390 4.320 -0.001 0.000 0.212 220 A C 0.117 177.314 177.584 -0.644 0.000 1.178 220 A CA 1.192 53.000 52.037 -0.381 0.000 0.734 220 A CB -1.035 17.557 19.000 -0.680 0.000 0.774 220 A HN 0.582 nan 8.150 nan 0.000 0.481 221 Y N -2.823 117.511 120.300 0.056 0.000 2.437 221 Y HA 0.574 5.124 4.550 -0.001 0.000 0.266 221 Y C 0.782 176.852 175.900 0.283 0.000 1.077 221 Y CA 0.023 58.167 58.100 0.074 0.000 1.235 221 Y CB 0.372 38.805 38.460 -0.046 0.000 1.303 221 Y HN 0.315 nan 8.280 nan 0.000 0.536 222 A N 0.373 123.506 122.820 0.522 0.000 2.586 222 A HA 0.756 5.076 4.320 -0.001 0.000 0.290 222 A C -1.786 175.723 177.584 -0.125 0.000 1.086 222 A CA -0.520 51.602 52.037 0.141 0.000 0.665 222 A CB 1.282 20.228 19.000 -0.090 0.000 1.279 222 A HN 0.302 nan 8.150 nan 0.000 0.423 223 F N -2.673 116.986 119.950 -0.484 0.000 2.817 223 F HA 0.908 5.434 4.527 -0.001 0.000 0.317 223 F C -0.697 174.956 175.800 -0.245 0.000 1.168 223 F CA -0.533 57.108 58.000 -0.598 0.000 0.911 223 F CB 1.047 39.330 39.000 -1.194 0.000 1.337 223 F HN 1.738 nan 8.300 nan 0.000 0.464 224 A N 1.466 124.357 122.820 0.118 0.000 2.555 224 A HA 0.602 4.922 4.320 -0.001 0.000 0.297 224 A C -2.377 175.537 177.584 0.549 0.000 1.060 224 A CA -0.463 51.740 52.037 0.276 0.000 0.710 224 A CB 0.871 20.028 19.000 0.262 0.000 1.282 224 A HN 1.113 nan 8.150 nan 0.000 0.399 225 F N 2.606 122.819 119.950 0.439 0.000 2.391 225 F HA 0.554 5.081 4.527 -0.001 0.000 0.359 225 F C -0.131 175.867 175.800 0.329 0.000 1.122 225 F CA -0.051 58.214 58.000 0.440 0.000 1.120 225 F CB 1.177 40.453 39.000 0.461 0.000 1.142 225 F HN 0.472 nan 8.300 nan 0.000 0.483 226 T N 7.123 121.869 114.554 0.321 0.000 3.133 226 T HA 0.223 4.573 4.350 -0.001 0.000 0.368 226 T C -2.765 171.974 174.700 0.065 0.000 1.190 226 T CA -1.209 60.959 62.100 0.114 0.000 1.282 226 T CB 0.905 69.891 68.868 0.196 0.000 1.042 226 T HN 0.325 nan 8.240 nan 0.000 0.536 227 P HA 0.102 nan 4.420 nan 0.000 0.268 227 P C -0.746 176.563 177.300 0.014 0.000 1.205 227 P CA -0.066 63.049 63.100 0.025 0.000 0.771 227 P CB 0.601 32.268 31.700 -0.054 0.000 0.858 228 H N 0.785 119.930 119.070 0.124 0.000 2.689 228 H HA 0.560 5.116 4.556 -0.001 0.000 0.346 228 H C -0.388 174.969 175.328 0.048 0.000 1.037 228 H CA -0.823 55.295 56.048 0.117 0.000 1.234 228 H CB 2.261 32.067 29.762 0.074 0.000 1.572 228 H HN 0.499 nan 8.280 nan 0.000 0.524 229 A N 2.143 125.015 122.820 0.088 0.000 2.322 229 A HA 0.714 5.034 4.320 -0.001 0.000 0.327 229 A C -0.368 177.214 177.584 -0.003 0.000 1.134 229 A CA -0.443 51.587 52.037 -0.011 0.000 0.831 229 A CB 1.015 19.925 19.000 -0.150 0.000 1.288 229 A HN 0.764 nan 8.150 nan 0.000 0.472 230 c N -0.853 117.746 118.600 -0.001 0.000 2.848 230 c HA 0.622 5.191 4.570 -0.001 0.000 0.317 230 c C 2.108 176.172 174.090 -0.044 0.000 1.260 230 c CA 0.295 56.629 56.329 0.007 0.000 1.656 230 c CB 1.381 43.954 42.510 0.106 0.000 2.174 230 c HN 1.034 nan 8.230 nan 0.000 0.479 231 T N -1.766 112.747 114.554 -0.067 0.000 2.833 231 T HA -0.074 4.276 4.350 -0.001 0.000 0.269 231 T C 0.646 175.276 174.700 -0.116 0.000 1.054 231 T CA 1.457 63.502 62.100 -0.091 0.000 1.135 231 T CB -0.445 68.367 68.868 -0.093 0.000 0.869 231 T HN 0.674 nan 8.240 nan 0.000 0.466 232 T N 2.750 117.191 114.554 -0.187 0.000 2.874 232 T HA 0.340 4.690 4.350 -0.001 0.000 0.321 232 T C 0.573 175.266 174.700 -0.011 0.000 1.075 232 T CA -0.704 61.267 62.100 -0.213 0.000 0.966 232 T CB 1.058 69.613 68.868 -0.521 0.000 1.001 232 T HN 0.161 nan 8.240 nan 0.000 0.476 233 N N 2.297 121.008 118.700 0.019 0.000 2.331 233 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 233 N C 1.026 176.596 175.510 0.099 0.000 1.019 233 N CA 0.649 53.733 53.050 0.057 0.000 0.881 233 N CB 0.405 38.905 38.487 0.021 0.000 0.972 233 N HN 0.714 nan 8.380 nan 0.000 0.435 234 E N -0.019 120.254 120.200 0.122 0.000 2.322 234 E HA -0.036 4.313 4.350 -0.001 0.000 0.257 234 E C -0.328 176.408 176.600 0.228 0.000 1.155 234 E CA -0.765 55.722 56.400 0.145 0.000 0.936 234 E CB 0.231 30.002 29.700 0.118 0.000 1.130 234 E HN 0.103 nan 8.360 nan 0.000 0.465 235 Y N 2.575 122.913 120.300 0.064 0.000 2.804 235 Y HA -0.104 4.446 4.550 -0.001 0.000 0.338 235 Y C 0.125 176.100 175.900 0.125 0.000 1.252 235 Y CA 0.711 58.830 58.100 0.032 0.000 1.576 235 Y CB -0.030 38.459 38.460 0.048 0.000 1.223 235 Y HN 0.410 nan 8.280 nan 0.000 0.536 236 H N 3.592 122.557 119.070 -0.174 0.000 2.797 236 H HA 0.630 5.186 4.556 -0.001 0.000 0.372 236 H C -1.491 173.728 175.328 -0.182 0.000 1.168 236 H CA -1.263 54.748 56.048 -0.061 0.000 1.163 236 H CB 0.751 30.487 29.762 -0.044 0.000 1.778 236 H HN 0.352 nan 8.280 nan 0.000 0.551 237 V N 2.024 121.973 119.914 0.059 0.000 2.394 237 V HA 0.223 4.343 4.120 -0.001 0.000 0.282 237 V C 1.053 177.137 176.094 -0.016 0.000 1.031 237 V CA -0.645 61.623 62.300 -0.054 0.000 0.881 237 V CB 0.640 32.449 31.823 -0.023 0.000 0.982 237 V HN 1.040 nan 8.190 nan 0.000 0.451 238 c N 2.960 121.532 118.600 -0.045 0.000 2.407 238 c HA 0.923 5.492 4.570 -0.001 0.000 0.366 238 c C -0.228 173.844 174.090 -0.029 0.000 1.213 238 c CA -0.729 55.594 56.329 -0.010 0.000 2.011 238 c CB 1.176 43.693 42.510 0.012 0.000 2.306 238 c HN 0.945 nan 8.230 nan 0.000 0.527 239 E N 0.477 120.666 120.200 -0.017 0.000 2.260 239 E HA 0.500 4.850 4.350 -0.001 0.000 0.266 239 E C 0.433 177.049 176.600 0.026 0.000 0.887 239 E CA 0.575 56.976 56.400 0.001 0.000 0.777 239 E CB 1.516 31.182 29.700 -0.056 0.000 1.205 239 E HN 1.332 nan 8.360 nan 0.000 0.414 240 T N 0.160 114.745 114.554 0.051 0.000 13.885 240 T HA -0.396 3.953 4.350 -0.001 0.000 0.414 240 T C 1.459 176.177 174.700 0.029 0.000 1.445 240 T CA 1.796 63.921 62.100 0.041 0.000 2.305 240 T CB -2.221 66.669 68.868 0.037 0.000 2.728 240 T HN 0.770 nan 8.240 nan 0.000 0.311 241 T N 0.957 115.525 114.554 0.025 0.000 3.077 241 T HA -0.031 4.318 4.350 -0.001 0.000 0.269 241 T C 1.188 175.899 174.700 0.020 0.000 1.146 241 T CA 1.392 63.506 62.100 0.023 0.000 1.091 241 T CB -0.745 68.135 68.868 0.021 0.000 0.892 241 T HN 0.824 nan 8.240 nan 0.000 0.533 242 N N -0.051 118.659 118.700 0.017 0.000 2.280 242 N HA 0.155 4.895 4.740 -0.001 0.000 0.192 242 N C 0.063 175.584 175.510 0.019 0.000 1.109 242 N CA -0.338 52.721 53.050 0.015 0.000 0.855 242 N CB -0.473 38.019 38.487 0.008 0.000 0.974 242 N HN 0.408 nan 8.380 nan 0.000 0.482 243 c N 0.162 118.773 118.600 0.017 0.000 2.351 243 c HA 0.872 5.442 4.570 -0.001 0.000 0.359 243 c C 1.346 175.436 174.090 0.001 0.000 1.193 243 c CA -0.666 55.669 56.329 0.010 0.000 2.270 243 c CB 0.981 43.497 42.510 0.009 0.000 2.369 243 c HN 0.449 nan 8.230 nan 0.000 0.553 244 G N -0.558 108.230 108.800 -0.019 0.000 3.016 244 G HA2 0.738 4.697 3.960 -0.001 0.000 0.270 244 G HA3 0.738 4.697 3.960 -0.001 0.000 0.270 244 G C -0.060 174.783 174.900 -0.095 0.000 1.352 244 G CA 0.233 45.301 45.100 -0.053 0.000 1.060 244 G HN 1.696 nan 8.290 nan 0.000 0.538 245 G N -1.716 106.980 108.800 -0.174 0.000 2.796 245 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.226 245 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.226 245 G C 1.039 175.778 174.900 -0.269 0.000 1.381 245 G CA 0.522 45.483 45.100 -0.232 0.000 0.867 245 G HN 1.250 nan 8.290 nan 0.000 0.552 246 T N -0.111 114.202 114.554 -0.401 0.000 2.721 246 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 246 T C 1.833 176.105 174.700 -0.713 0.000 1.038 246 T CA 2.830 64.549 62.100 -0.634 0.000 1.145 246 T CB -0.267 68.027 68.868 -0.957 0.000 0.858 246 T HN 0.445 nan 8.240 nan 0.000 0.459 247 Y N 1.040 121.151 120.300 -0.317 0.000 2.461 247 Y HA 0.369 4.919 4.550 -0.001 0.000 0.277 247 Y C 1.304 177.152 175.900 -0.087 0.000 1.182 247 Y CA -0.485 57.496 58.100 -0.197 0.000 1.276 247 Y CB 0.172 38.540 38.460 -0.154 0.000 1.087 247 Y HN 0.073 nan 8.280 nan 0.000 0.519 248 S N -1.103 114.603 115.700 0.010 0.000 2.798 248 S HA 0.244 4.714 4.470 -0.001 0.000 0.312 248 S C 0.773 175.382 174.600 0.014 0.000 1.122 248 S CA -0.749 57.465 58.200 0.024 0.000 0.949 248 S CB 1.733 64.938 63.200 0.008 0.000 1.235 248 S HN 0.193 nan 8.310 nan 0.000 0.552 249 E N 0.370 120.585 120.200 0.025 0.000 2.190 249 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 249 E C -0.388 176.234 176.600 0.037 0.000 0.978 249 E CA 0.425 56.846 56.400 0.035 0.000 0.839 249 E CB 0.301 30.024 29.700 0.037 0.000 0.787 249 E HN 0.363 nan 8.360 nan 0.000 0.473 250 D N 0.373 120.793 120.400 0.033 0.000 2.443 250 D HA 0.060 4.700 4.640 -0.001 0.000 0.221 250 D C 0.560 176.854 176.300 -0.011 0.000 1.097 250 D CA -0.147 53.889 54.000 0.060 0.000 0.865 250 D CB 0.628 41.478 40.800 0.083 0.000 1.034 250 D HN -0.080 nan 8.370 nan 0.000 0.511 251 R N 2.685 123.121 120.500 -0.107 0.000 2.261 251 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 251 R C 0.474 176.404 176.300 -0.617 0.000 1.141 251 R CA 1.350 57.193 56.100 -0.428 0.000 1.001 251 R CB 0.017 29.894 30.300 -0.706 0.000 0.866 251 R HN 0.360 nan 8.270 nan 0.000 0.468 252 F N -0.706 119.237 119.950 -0.012 0.000 2.682 252 F HA 0.395 4.922 4.527 -0.001 0.000 0.308 252 F C 1.069 176.861 175.800 -0.014 0.000 1.093 252 F CA -0.291 57.700 58.000 -0.016 0.000 1.244 252 F CB 0.136 39.123 39.000 -0.023 0.000 1.052 252 F HN -0.013 nan 8.300 nan 0.000 0.573 253 A N 0.607 123.493 122.820 0.109 0.000 2.261 253 A HA 0.563 4.883 4.320 -0.001 0.000 0.275 253 A C 1.310 178.917 177.584 0.039 0.000 1.246 253 A CA 0.484 52.560 52.037 0.066 0.000 0.810 253 A CB -0.949 18.078 19.000 0.045 0.000 1.168 253 A HN 0.700 nan 8.150 nan 0.000 0.506 254 G N -1.106 107.713 108.800 0.031 0.000 2.752 254 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.234 254 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.234 254 G C 0.256 175.177 174.900 0.036 0.000 1.367 254 G CA 0.553 45.674 45.100 0.036 0.000 0.879 254 G HN 0.840 nan 8.290 nan 0.000 0.563 255 K N -1.008 119.426 120.400 0.057 0.000 2.353 255 K HA 0.313 4.633 4.320 -0.001 0.000 0.195 255 K C 0.533 177.155 176.600 0.036 0.000 1.031 255 K CA 0.254 56.551 56.287 0.016 0.000 1.079 255 K CB 0.342 32.797 32.500 -0.075 0.000 0.857 255 K HN 0.464 nan 8.250 nan 0.000 0.535 256 c N 1.208 119.845 118.600 0.062 0.000 2.391 256 c HA 0.238 4.808 4.570 -0.001 0.000 0.339 256 c C 0.037 174.156 174.090 0.048 0.000 1.205 256 c CA -1.120 55.242 56.329 0.053 0.000 1.937 256 c CB 1.017 43.548 42.510 0.036 0.000 2.341 256 c HN 0.315 nan 8.230 nan 0.000 0.516 257 D N 1.164 121.612 120.400 0.080 0.000 2.494 257 D HA 0.355 4.994 4.640 -0.001 0.000 0.217 257 D C 0.890 177.325 176.300 0.224 0.000 1.153 257 D CA -0.098 53.977 54.000 0.124 0.000 0.954 257 D CB 0.765 41.641 40.800 0.128 0.000 1.034 257 D HN 0.635 nan 8.370 nan 0.000 0.518 258 A N 3.949 126.820 122.820 0.085 0.000 2.019 258 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 258 A C 1.831 179.485 177.584 0.117 0.000 1.164 258 A CA 1.162 53.208 52.037 0.016 0.000 0.644 258 A CB -0.090 18.805 19.000 -0.174 0.000 0.805 258 A HN 0.459 nan 8.150 nan 0.000 0.449 259 N N -1.106 117.666 118.700 0.119 0.000 2.333 259 N HA 0.318 5.057 4.740 -0.001 0.000 0.183 259 N C 1.196 176.714 175.510 0.014 0.000 1.030 259 N CA 1.300 54.415 53.050 0.109 0.000 0.867 259 N CB -0.407 38.173 38.487 0.156 0.000 1.027 259 N HN 0.690 nan 8.380 nan 0.000 0.435 260 G N -0.023 108.760 108.800 -0.028 0.000 2.741 260 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.222 260 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.222 260 G C -0.547 174.386 174.900 0.055 0.000 1.364 260 G CA -0.245 44.746 45.100 -0.182 0.000 0.866 260 G HN 0.537 nan 8.290 nan 0.000 0.555 261 c N 2.450 120.953 118.600 -0.162 0.000 2.264 261 c HA 0.691 5.261 4.570 -0.001 0.000 0.322 261 c C -0.093 173.893 174.090 -0.174 0.000 1.210 261 c CA -0.140 55.997 56.329 -0.319 0.000 1.539 261 c CB -1.076 40.886 42.510 -0.913 0.000 2.167 261 c HN 0.858 nan 8.230 nan 0.000 0.463 262 D N 3.867 124.236 120.400 -0.051 0.000 2.350 262 D HA 0.234 4.874 4.640 -0.001 0.000 0.245 262 D C -1.450 174.928 176.300 0.129 0.000 1.036 262 D CA -0.411 53.634 54.000 0.074 0.000 0.848 262 D CB 1.649 42.530 40.800 0.134 0.000 1.307 262 D HN 0.596 nan 8.370 nan 0.000 0.469 263 Y N 1.575 121.952 120.300 0.129 0.000 2.388 263 Y HA 0.230 4.780 4.550 -0.001 0.000 0.328 263 Y C -0.736 175.246 175.900 0.136 0.000 0.963 263 Y CA -0.761 57.430 58.100 0.152 0.000 1.240 263 Y CB 1.121 39.700 38.460 0.199 0.000 1.118 263 Y HN 0.428 nan 8.280 nan 0.000 0.484 264 N N 7.878 126.519 118.700 -0.097 0.000 2.399 264 N HA 0.345 5.084 4.740 -0.001 0.000 0.284 264 N C -2.530 172.791 175.510 -0.316 0.000 1.025 264 N CA -2.596 50.291 53.050 -0.273 0.000 0.885 264 N CB 2.551 40.934 38.487 -0.175 0.000 1.339 264 N HN 0.240 nan 8.380 nan 0.000 0.487 265 P HA -0.151 nan 4.420 nan 0.000 0.217 265 P C 0.859 178.127 177.300 -0.052 0.000 1.148 265 P CA 1.179 64.206 63.100 -0.122 0.000 0.828 265 P CB 0.108 31.841 31.700 0.055 0.000 0.783 266 Y N 0.552 120.769 120.300 -0.138 0.000 2.243 266 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 266 Y C 2.704 178.579 175.900 -0.041 0.000 1.124 266 Y CA 0.993 59.061 58.100 -0.054 0.000 1.159 266 Y CB -0.581 37.862 38.460 -0.028 0.000 1.008 266 Y HN -0.270 nan 8.280 nan 0.000 0.527 267 R N -0.638 119.964 120.500 0.169 0.000 2.152 267 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 267 R C 1.489 177.983 176.300 0.323 0.000 1.117 267 R CA 1.357 57.551 56.100 0.158 0.000 0.981 267 R CB -0.048 30.279 30.300 0.046 0.000 0.870 267 R HN 0.287 nan 8.270 nan 0.000 0.451 268 M N -1.299 118.376 119.600 0.126 0.000 2.495 268 M HA 0.176 4.655 4.480 -0.001 0.000 0.237 268 M C 0.732 176.862 176.300 -0.284 0.000 1.131 268 M CA 0.768 56.107 55.300 0.065 0.000 1.032 268 M CB 1.290 33.671 32.600 -0.366 0.000 1.513 268 M HN 0.414 nan 8.290 nan 0.000 0.488 269 G N 1.477 110.120 108.800 -0.260 0.000 2.151 269 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.140 269 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.140 269 G C -0.335 174.368 174.900 -0.328 0.000 1.020 269 G CA -0.589 44.264 45.100 -0.411 0.000 0.688 269 G HN 0.430 nan 8.290 nan 0.000 0.500 270 N N 1.405 119.950 118.700 -0.258 0.000 3.112 270 N HA 0.282 5.021 4.740 -0.001 0.000 0.270 270 N C -2.039 173.336 175.510 -0.225 0.000 1.385 270 N CA -1.074 51.866 53.050 -0.183 0.000 0.986 270 N CB 1.892 40.330 38.487 -0.081 0.000 1.261 270 N HN 0.226 nan 8.380 nan 0.000 0.495 271 P HA 0.067 nan 4.420 nan 0.000 0.247 271 P C -0.464 176.752 177.300 -0.139 0.000 1.225 271 P CA 0.718 63.425 63.100 -0.654 0.000 0.768 271 P CB 0.439 31.753 31.700 -0.644 0.000 1.020 272 D N -2.024 118.366 120.400 -0.016 0.000 2.594 272 D HA 0.059 4.699 4.640 -0.001 0.000 0.256 272 D C 0.761 177.137 176.300 0.127 0.000 1.393 272 D CA -0.394 53.636 54.000 0.050 0.000 0.797 272 D CB -0.483 40.327 40.800 0.016 0.000 1.110 272 D HN 0.039 nan 8.370 nan 0.000 0.495 273 F N 1.201 121.176 119.950 0.043 0.000 2.123 273 F HA 0.116 4.642 4.527 -0.001 0.000 0.289 273 F C 0.108 175.991 175.800 0.139 0.000 1.099 273 F CA 0.503 58.563 58.000 0.100 0.000 1.234 273 F CB 0.144 39.237 39.000 0.156 0.000 1.034 273 F HN -0.110 nan 8.300 nan 0.000 0.479 274 Y N 0.731 120.981 120.300 -0.084 0.000 2.364 274 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 274 Y C -0.219 175.642 175.900 -0.066 0.000 0.975 274 Y CA -0.137 57.850 58.100 -0.188 0.000 1.089 274 Y CB 1.235 39.773 38.460 0.130 0.000 1.192 274 Y HN 0.399 nan 8.280 nan 0.000 0.454 275 G N 4.021 112.508 108.800 -0.521 0.000 2.345 275 G HA2 0.071 4.031 3.960 -0.001 0.000 0.310 275 G HA3 0.071 4.031 3.960 -0.001 0.000 0.310 275 G C -1.919 172.731 174.900 -0.416 0.000 1.476 275 G CA -1.463 43.403 45.100 -0.389 0.000 0.978 275 G HN 0.629 nan 8.290 nan 0.000 0.656 276 K N 0.263 120.429 120.400 -0.389 0.000 2.484 276 K HA 0.411 4.730 4.320 -0.001 0.000 0.280 276 K C 1.430 177.902 176.600 -0.213 0.000 1.013 276 K CA 1.482 57.582 56.287 -0.311 0.000 1.029 276 K CB 0.701 33.029 32.500 -0.286 0.000 0.902 276 K HN 2.099 nan 8.250 nan 0.000 0.481 277 G N 1.958 110.637 108.800 -0.200 0.000 2.168 277 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.263 277 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.263 277 G C 0.180 174.990 174.900 -0.149 0.000 0.977 277 G CA 0.408 45.419 45.100 -0.149 0.000 0.659 277 G HN 0.537 nan 8.290 nan 0.000 0.533 278 K N -0.789 119.493 120.400 -0.197 0.000 2.440 278 K HA 0.478 4.798 4.320 -0.001 0.000 0.252 278 K C 1.955 178.426 176.600 -0.217 0.000 1.044 278 K CA 0.046 56.225 56.287 -0.180 0.000 0.962 278 K CB 0.069 32.454 32.500 -0.191 0.000 1.269 278 K HN 0.027 nan 8.250 nan 0.000 0.505 279 T N 1.026 115.459 114.554 -0.201 0.000 2.570 279 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 279 T C 0.601 175.073 174.700 -0.380 0.000 1.071 279 T CA 1.140 63.111 62.100 -0.215 0.000 1.172 279 T CB -0.064 68.736 68.868 -0.114 0.000 0.864 279 T HN 0.172 nan 8.240 nan 0.000 0.421 280 L N 2.989 123.800 121.223 -0.687 0.000 2.295 280 L HA 0.244 4.584 4.340 -0.001 0.000 0.288 280 L C -0.463 175.974 176.870 -0.722 0.000 1.079 280 L CA -0.165 54.195 54.840 -0.800 0.000 0.830 280 L CB 0.371 41.736 42.059 -1.156 0.000 1.200 280 L HN 0.145 nan 8.230 nan 0.000 0.438 281 D N 2.963 123.040 120.400 -0.539 0.000 2.402 281 D HA 0.021 4.660 4.640 -0.001 0.000 0.235 281 D C 1.429 177.474 176.300 -0.425 0.000 1.226 281 D CA 0.024 53.779 54.000 -0.410 0.000 0.918 281 D CB 0.998 41.652 40.800 -0.243 0.000 1.043 281 D HN 0.647 nan 8.370 nan 0.000 0.506 282 T N -0.795 113.434 114.554 -0.540 0.000 3.160 282 T HA -0.092 4.258 4.350 -0.001 0.000 0.257 282 T C 1.502 176.094 174.700 -0.180 0.000 1.147 282 T CA 0.590 62.437 62.100 -0.422 0.000 1.064 282 T CB -0.102 68.321 68.868 -0.742 0.000 0.949 282 T HN 0.205 nan 8.240 nan 0.000 0.526 283 S N 0.649 116.229 115.700 -0.200 0.000 2.575 283 S HA 0.258 4.727 4.470 -0.001 0.000 0.215 283 S C 0.638 175.182 174.600 -0.093 0.000 0.966 283 S CA -0.905 57.202 58.200 -0.156 0.000 0.911 283 S CB -0.253 62.846 63.200 -0.169 0.000 0.780 283 S HN 0.826 nan 8.310 nan 0.000 0.514 284 R N 0.295 120.768 120.500 -0.046 0.000 2.855 284 R HA 0.610 4.949 4.340 -0.001 0.000 0.266 284 R C -0.967 175.356 176.300 0.037 0.000 1.034 284 R CA -1.172 54.912 56.100 -0.027 0.000 0.944 284 R CB 0.599 30.875 30.300 -0.040 0.000 1.219 284 R HN 0.002 nan 8.270 nan 0.000 0.474 285 K N 0.756 121.135 120.400 -0.036 0.000 2.382 285 K HA 0.254 4.574 4.320 -0.001 0.000 0.275 285 K C -1.152 175.435 176.600 -0.022 0.000 1.009 285 K CA -0.260 55.954 56.287 -0.123 0.000 0.970 285 K CB 0.295 32.723 32.500 -0.120 0.000 0.934 285 K HN 0.561 nan 8.250 nan 0.000 0.479 286 F N -1.044 118.818 119.950 -0.147 0.000 2.645 286 F HA 0.397 4.923 4.527 -0.001 0.000 0.310 286 F C -0.844 174.812 175.800 -0.239 0.000 1.102 286 F CA -1.120 56.760 58.000 -0.200 0.000 0.952 286 F CB 1.322 40.155 39.000 -0.278 0.000 1.326 286 F HN 0.216 nan 8.300 nan 0.000 0.456 287 T N 1.687 116.183 114.554 -0.096 0.000 2.928 287 T HA 0.657 5.006 4.350 -0.001 0.000 0.284 287 T C -0.791 173.680 174.700 -0.383 0.000 1.008 287 T CA -0.581 61.328 62.100 -0.318 0.000 1.057 287 T CB 1.841 70.484 68.868 -0.374 0.000 1.018 287 T HN 0.541 nan 8.240 nan 0.000 0.493 288 V N 2.862 122.285 119.914 -0.819 0.000 2.448 288 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 288 V C -0.425 175.139 176.094 -0.884 0.000 1.025 288 V CA -0.705 61.024 62.300 -0.951 0.000 0.859 288 V CB 1.788 32.604 31.823 -1.679 0.000 0.988 288 V HN 0.663 nan 8.190 nan 0.000 0.431 289 V N 3.550 122.895 119.914 -0.949 0.000 2.487 289 V HA 0.546 4.665 4.120 -0.001 0.000 0.298 289 V C -0.085 175.599 176.094 -0.683 0.000 1.028 289 V CA -0.319 61.487 62.300 -0.824 0.000 0.860 289 V CB 2.173 33.318 31.823 -1.130 0.000 0.991 289 V HN 0.909 nan 8.190 nan 0.000 0.427 290 S N 4.764 120.183 115.700 -0.469 0.000 2.478 290 S HA 0.683 5.152 4.470 -0.001 0.000 0.312 290 S C -0.386 173.761 174.600 -0.756 0.000 1.094 290 S CA -0.794 57.090 58.200 -0.528 0.000 1.081 290 S CB 1.390 64.467 63.200 -0.204 0.000 1.007 290 S HN 0.666 nan 8.310 nan 0.000 0.475 291 R N 1.828 121.836 120.500 -0.820 0.000 2.388 291 R HA 0.445 4.784 4.340 -0.001 0.000 0.314 291 R C -1.609 174.337 176.300 -0.591 0.000 0.959 291 R CA -0.268 55.487 56.100 -0.575 0.000 0.851 291 R CB 0.741 30.930 30.300 -0.185 0.000 1.168 291 R HN 0.576 nan 8.270 nan 0.000 0.472 292 F N 2.795 122.819 119.950 0.123 0.000 2.325 292 F HA 0.382 4.909 4.527 -0.000 0.000 0.369 292 F C 0.247 176.120 175.800 0.123 0.000 1.095 292 F CA -0.636 57.454 58.000 0.150 0.000 1.082 292 F CB 1.193 40.264 39.000 0.118 0.000 1.289 292 F HN 0.290 nan 8.300 nan 0.000 0.462 293 E N 0.578 120.936 120.200 0.262 0.000 2.410 293 E HA 0.282 4.631 4.350 -0.001 0.000 0.269 293 E C -1.151 175.582 176.600 0.221 0.000 0.937 293 E CA -1.466 55.053 56.400 0.198 0.000 0.793 293 E CB 1.731 31.505 29.700 0.123 0.000 1.314 293 E HN 0.513 nan 8.360 nan 0.000 0.447 294 E N 1.675 121.977 120.200 0.170 0.000 2.558 294 E HA -0.135 4.215 4.350 -0.001 0.000 0.255 294 E C -0.448 176.220 176.600 0.112 0.000 0.968 294 E CA 0.179 56.681 56.400 0.170 0.000 0.939 294 E CB -0.061 29.703 29.700 0.108 0.000 0.921 294 E HN 0.480 nan 8.360 nan 0.000 0.477 295 N N 3.130 121.906 118.700 0.126 0.000 2.735 295 N HA -0.249 4.490 4.740 -0.001 0.000 0.248 295 N C -1.191 174.140 175.510 -0.298 0.000 1.083 295 N CA 1.671 54.462 53.050 -0.431 0.000 0.703 295 N CB -0.938 37.376 38.487 -0.289 0.000 1.005 295 N HN 0.683 nan 8.380 nan 0.000 0.550 296 K N 0.175 120.620 120.400 0.075 0.000 2.335 296 K HA 0.200 4.519 4.320 -0.001 0.000 0.365 296 K C -1.683 175.075 176.600 0.264 0.000 1.490 296 K CA -0.439 55.925 56.287 0.130 0.000 1.129 296 K CB 0.005 32.534 32.500 0.049 0.000 1.406 296 K HN -0.015 nan 8.250 nan 0.000 0.487 297 L N 2.988 124.405 121.223 0.324 0.000 2.307 297 L HA 0.623 4.963 4.340 -0.001 0.000 0.282 297 L C -0.319 176.740 176.870 0.314 0.000 1.051 297 L CA 0.181 55.209 54.840 0.314 0.000 0.804 297 L CB 1.831 43.989 42.059 0.164 0.000 1.197 297 L HN 0.753 nan 8.230 nan 0.000 0.431 298 S N 2.379 118.275 115.700 0.326 0.000 2.607 298 S HA 0.827 5.296 4.470 -0.001 0.000 0.273 298 S C -1.108 173.529 174.600 0.062 0.000 1.148 298 S CA -0.901 57.415 58.200 0.193 0.000 0.833 298 S CB 2.215 65.452 63.200 0.062 0.000 1.130 298 S HN 0.568 nan 8.310 nan 0.000 0.470 299 Q N -0.028 119.735 119.800 -0.061 0.000 2.435 299 Q HA 0.624 4.963 4.340 -0.001 0.000 0.282 299 Q C -2.203 173.641 176.000 -0.260 0.000 1.020 299 Q CA -0.903 54.724 55.803 -0.294 0.000 0.820 299 Q CB 1.950 30.360 28.738 -0.546 0.000 1.436 299 Q HN 0.951 nan 8.270 nan 0.000 0.395 300 Y N -0.421 119.555 120.300 -0.540 0.000 2.689 300 Y HA 0.803 5.353 4.550 0.000 0.000 0.333 300 Y C -1.938 173.503 175.900 -0.765 0.000 1.190 300 Y CA -1.178 56.579 58.100 -0.571 0.000 1.063 300 Y CB 1.241 39.510 38.460 -0.319 0.000 1.294 300 Y HN 0.465 nan 8.280 nan 0.000 0.466 301 F N 1.029 120.969 119.950 -0.017 0.000 2.598 301 F HA 0.750 5.276 4.527 -0.001 0.000 0.327 301 F C -0.565 175.136 175.800 -0.165 0.000 1.057 301 F CA -1.227 56.654 58.000 -0.198 0.000 0.957 301 F CB 2.264 41.181 39.000 -0.137 0.000 1.278 301 F HN 0.287 nan 8.300 nan 0.000 0.484 302 I N 1.798 122.339 120.570 -0.047 0.000 2.439 302 I HA 0.394 4.563 4.170 -0.001 0.000 0.285 302 I C -1.194 174.878 176.117 -0.074 0.000 1.021 302 I CA -0.509 60.704 61.300 -0.146 0.000 1.091 302 I CB 1.983 39.795 38.000 -0.314 0.000 1.242 302 I HN 0.583 nan 8.210 nan 0.000 0.439 303 Q N 4.995 124.761 119.800 -0.056 0.000 2.331 303 Q HA 0.267 4.607 4.340 -0.001 0.000 0.272 303 Q C -1.141 174.842 176.000 -0.028 0.000 1.062 303 Q CA -0.514 55.268 55.803 -0.035 0.000 0.806 303 Q CB 1.780 30.484 28.738 -0.057 0.000 1.312 303 Q HN 0.585 nan 8.270 nan 0.000 0.431 304 D N 3.225 123.617 120.400 -0.012 0.000 2.697 304 D HA -0.218 4.422 4.640 -0.001 0.000 0.235 304 D C 0.684 176.994 176.300 0.016 0.000 1.167 304 D CA 1.760 55.760 54.000 -0.000 0.000 0.656 304 D CB -1.262 39.531 40.800 -0.012 0.000 1.025 304 D HN 1.082 nan 8.370 nan 0.000 0.419 305 G N -0.365 108.455 108.800 0.034 0.000 2.196 305 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.268 305 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.268 305 G C 0.213 175.157 174.900 0.074 0.000 0.975 305 G CA 0.623 45.769 45.100 0.077 0.000 0.648 305 G HN 0.489 nan 8.290 nan 0.000 0.538 306 R N 0.281 120.782 120.500 0.002 0.000 2.393 306 R HA 0.504 4.843 4.340 -0.001 0.000 0.310 306 R C 0.111 176.319 176.300 -0.153 0.000 0.968 306 R CA -0.972 55.111 56.100 -0.029 0.000 0.867 306 R CB 1.261 31.553 30.300 -0.013 0.000 1.124 306 R HN 0.295 nan 8.270 nan 0.000 0.450 307 K N 2.982 123.199 120.400 -0.306 0.000 2.368 307 K HA 0.228 4.548 4.320 -0.001 0.000 0.282 307 K C -0.503 175.996 176.600 -0.168 0.000 1.035 307 K CA -0.075 55.914 56.287 -0.497 0.000 0.973 307 K CB 0.452 32.436 32.500 -0.860 0.000 0.957 307 K HN 0.462 nan 8.250 nan 0.000 0.474 308 I N 3.030 123.579 120.570 -0.035 0.000 2.608 308 I HA 0.218 4.387 4.170 -0.001 0.000 0.295 308 I C -0.402 175.818 176.117 0.172 0.000 1.049 308 I CA -0.625 60.742 61.300 0.112 0.000 1.063 308 I CB 2.244 40.373 38.000 0.215 0.000 1.248 308 I HN 0.588 nan 8.210 nan 0.000 0.424 309 E N 4.603 124.903 120.200 0.166 0.000 2.232 309 E HA 0.588 4.937 4.350 -0.001 0.000 0.264 309 E C -0.958 175.732 176.600 0.150 0.000 0.973 309 E CA -0.867 55.596 56.400 0.104 0.000 0.849 309 E CB 2.063 31.763 29.700 -0.001 0.000 1.198 309 E HN 0.362 nan 8.360 nan 0.000 0.407 310 I N 2.557 123.128 120.570 0.003 0.000 2.519 310 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 310 I C -2.097 173.867 176.117 -0.255 0.000 1.047 310 I CA -1.970 59.206 61.300 -0.206 0.000 1.381 310 I CB 0.408 38.385 38.000 -0.040 0.000 1.417 310 I HN 0.215 nan 8.210 nan 0.000 0.540 311 P HA 0.451 nan 4.420 nan 0.000 0.285 311 P C -2.650 174.639 177.300 -0.019 0.000 1.269 311 P CA -2.044 60.954 63.100 -0.170 0.000 0.844 311 P CB 0.362 31.937 31.700 -0.208 0.000 1.094 312 P HA 0.284 nan 4.420 nan 0.000 0.274 312 P C -2.397 174.942 177.300 0.064 0.000 1.256 312 P CA -1.458 61.693 63.100 0.085 0.000 0.795 312 P CB -1.279 30.429 31.700 0.012 0.000 1.038 313 P HA 0.073 nan 4.420 nan 0.000 0.272 313 P C 0.535 177.717 177.300 -0.196 0.000 1.240 313 P CA 0.157 63.203 63.100 -0.090 0.000 0.791 313 P CB -0.050 31.652 31.700 0.004 0.000 0.978 314 T N -4.779 109.497 114.554 -0.463 0.000 3.069 314 T HA 0.149 4.499 4.350 -0.001 0.000 0.252 314 T C -0.015 174.472 174.700 -0.354 0.000 1.053 314 T CA -0.325 61.512 62.100 -0.439 0.000 0.964 314 T CB -0.671 67.862 68.868 -0.558 0.000 1.005 314 T HN 0.301 nan 8.240 nan 0.000 0.532 315 W N 2.739 124.027 121.300 -0.019 0.000 2.345 315 W HA 0.527 5.187 4.660 0.000 0.000 0.308 315 W C 0.465 176.961 176.519 -0.037 0.000 1.273 315 W CA -1.125 56.206 57.345 -0.023 0.000 1.243 315 W CB 0.442 29.865 29.460 -0.061 0.000 1.260 315 W HN 0.038 nan 8.180 nan 0.000 0.509 316 E N 1.987 122.337 120.200 0.249 0.000 2.417 316 E HA 0.289 4.639 4.350 -0.001 0.000 0.261 316 E C 1.014 177.675 176.600 0.102 0.000 1.000 316 E CA 1.746 58.222 56.400 0.127 0.000 0.919 316 E CB 0.507 30.265 29.700 0.098 0.000 0.955 316 E HN 0.635 nan 8.360 nan 0.000 0.455 317 G N 3.565 112.399 108.800 0.057 0.000 2.481 317 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.200 317 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.200 317 G C 0.305 175.209 174.900 0.007 0.000 1.012 317 G CA 0.011 45.124 45.100 0.023 0.000 0.676 317 G HN 0.499 nan 8.290 nan 0.000 0.488 318 M N 2.352 121.965 119.600 0.023 0.000 2.283 318 M HA 0.509 4.988 4.480 -0.001 0.000 0.314 318 M C -1.803 174.505 176.300 0.014 0.000 1.153 318 M CA -1.608 53.694 55.300 0.003 0.000 1.084 318 M CB 0.841 33.453 32.600 0.019 0.000 1.468 318 M HN 0.117 nan 8.290 nan 0.000 0.474 319 P HA 0.130 nan 4.420 nan 0.000 0.278 319 P C -1.277 176.031 177.300 0.013 0.000 1.258 319 P CA -0.477 62.628 63.100 0.008 0.000 0.811 319 P CB 0.328 32.029 31.700 0.001 0.000 1.063 320 N N 0.115 118.815 118.700 0.000 0.000 3.103 320 N HA 0.213 4.953 4.740 -0.001 0.000 0.305 320 N C -0.811 174.692 175.510 -0.012 0.000 1.232 320 N CA 0.017 53.064 53.050 -0.006 0.000 1.190 320 N CB -0.287 38.193 38.487 -0.012 0.000 1.461 320 N HN 0.324 nan 8.380 nan 0.000 0.538 321 S N -0.423 115.276 115.700 -0.002 0.000 2.675 321 S HA 0.002 4.471 4.470 -0.001 0.000 0.297 321 S C 0.279 174.841 174.600 -0.063 0.000 1.035 321 S CA -0.721 57.457 58.200 -0.036 0.000 0.852 321 S CB 0.302 63.475 63.200 -0.046 0.000 1.051 321 S HN 0.315 nan 8.310 nan 0.000 0.451 322 S N 1.716 117.294 115.700 -0.205 0.000 2.701 322 S HA 0.267 4.736 4.470 -0.001 0.000 0.220 322 S C 0.230 174.430 174.600 -0.666 0.000 0.954 322 S CA -0.081 57.703 58.200 -0.694 0.000 0.936 322 S CB -0.292 62.520 63.200 -0.647 0.000 0.777 322 S HN 0.636 nan 8.310 nan 0.000 0.518 323 E N 2.119 122.163 120.200 -0.260 0.000 2.313 323 E HA 0.272 4.622 4.350 -0.001 0.000 0.276 323 E C -0.012 176.568 176.600 -0.034 0.000 1.031 323 E CA -0.375 55.957 56.400 -0.114 0.000 0.857 323 E CB 0.622 30.292 29.700 -0.050 0.000 1.040 323 E HN 0.441 nan 8.360 nan 0.000 0.408 324 I N 2.888 123.493 120.570 0.060 0.000 2.294 324 I HA 0.212 4.381 4.170 -0.001 0.000 0.295 324 I C 0.164 176.420 176.117 0.233 0.000 1.098 324 I CA -0.466 60.914 61.300 0.133 0.000 1.277 324 I CB -0.487 37.573 38.000 0.100 0.000 1.434 324 I HN 0.364 nan 8.210 nan 0.000 0.498 325 T N 2.475 117.103 114.554 0.122 0.000 2.940 325 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 325 T C -2.133 172.499 174.700 -0.114 0.000 1.045 325 T CA -1.955 60.064 62.100 -0.135 0.000 1.018 325 T CB 2.225 71.014 68.868 -0.130 0.000 1.151 325 T HN 0.150 nan 8.240 nan 0.000 0.529 326 P HA -0.085 nan 4.420 nan 0.000 0.216 326 P C 1.071 178.408 177.300 0.060 0.000 1.150 326 P CA 1.214 64.302 63.100 -0.020 0.000 0.843 326 P CB 0.015 31.640 31.700 -0.125 0.000 0.787 327 E N -0.586 119.605 120.200 -0.015 0.000 2.077 327 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 327 E C 2.042 178.640 176.600 -0.003 0.000 0.989 327 E CA 0.753 57.150 56.400 -0.006 0.000 0.800 327 E CB -1.011 28.672 29.700 -0.028 0.000 0.746 327 E HN 0.147 nan 8.360 nan 0.000 0.452 328 L N 0.492 121.714 121.223 -0.002 0.000 2.005 328 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 328 L C 1.938 178.753 176.870 -0.093 0.000 1.072 328 L CA 1.577 56.406 54.840 -0.018 0.000 0.744 328 L CB -0.415 41.663 42.059 0.030 0.000 0.895 328 L HN 0.354 nan 8.230 nan 0.000 0.433 329 c N -0.948 117.614 118.600 -0.063 0.000 2.432 329 c HA -0.091 4.479 4.570 -0.001 0.000 0.280 329 c C 3.171 177.219 174.090 -0.070 0.000 1.353 329 c CA 0.907 57.120 56.329 -0.193 0.000 1.766 329 c CB -0.640 41.732 42.510 -0.231 0.000 1.924 329 c HN 0.612 nan 8.230 nan 0.000 0.509 330 S N 1.309 117.043 115.700 0.056 0.000 2.349 330 S HA -0.181 4.288 4.470 -0.001 0.000 0.216 330 S C 2.194 176.814 174.600 0.033 0.000 1.033 330 S CA 2.700 60.968 58.200 0.114 0.000 1.021 330 S CB -0.621 62.634 63.200 0.092 0.000 0.968 330 S HN 0.772 nan 8.310 nan 0.000 0.426 331 T N 1.181 115.709 114.554 -0.043 0.000 2.788 331 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 331 T C 1.970 176.551 174.700 -0.198 0.000 1.044 331 T CA 1.736 63.788 62.100 -0.080 0.000 1.139 331 T CB -0.804 68.023 68.868 -0.069 0.000 0.867 331 T HN 0.630 nan 8.240 nan 0.000 0.454 332 M N 0.920 120.307 119.600 -0.355 0.000 2.089 332 M HA -0.096 4.384 4.480 -0.001 0.000 0.257 332 M C 1.635 177.585 176.300 -0.584 0.000 1.071 332 M CA 2.023 56.928 55.300 -0.658 0.000 1.096 332 M CB -0.856 31.264 32.600 -0.799 0.000 1.330 332 M HN 0.250 nan 8.290 nan 0.000 0.403 333 F N 0.257 120.132 119.950 -0.124 0.000 2.748 333 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 333 F C 1.337 177.111 175.800 -0.044 0.000 1.154 333 F CA 0.237 58.217 58.000 -0.035 0.000 1.446 333 F CB -0.370 38.642 39.000 0.020 0.000 1.112 333 F HN 0.232 nan 8.300 nan 0.000 0.584 334 D N -0.508 119.917 120.400 0.043 0.000 2.348 334 D HA -0.003 4.637 4.640 -0.001 0.000 0.211 334 D C 2.163 178.434 176.300 -0.049 0.000 0.998 334 D CA 0.601 54.609 54.000 0.014 0.000 0.873 334 D CB 0.257 41.060 40.800 0.006 0.000 0.925 334 D HN 0.096 nan 8.370 nan 0.000 0.524 335 V N 0.016 119.842 119.914 -0.147 0.000 2.484 335 V HA -0.048 4.071 4.120 -0.001 0.000 0.236 335 V C 1.876 177.920 176.094 -0.083 0.000 1.062 335 V CA 0.598 62.766 62.300 -0.219 0.000 1.081 335 V CB -0.417 31.136 31.823 -0.449 0.000 0.751 335 V HN 0.012 nan 8.190 nan 0.000 0.484 336 F N 0.821 120.629 119.950 -0.236 0.000 2.186 336 F HA 0.035 4.562 4.527 -0.001 0.000 0.299 336 F C 1.389 177.149 175.800 -0.066 0.000 1.090 336 F CA 0.549 58.438 58.000 -0.185 0.000 1.307 336 F CB -1.643 37.284 39.000 -0.121 0.000 1.019 336 F HN 0.355 nan 8.300 nan 0.000 0.489 337 N N 0.725 119.539 118.700 0.190 0.000 2.727 337 N HA -0.175 4.564 4.740 -0.001 0.000 0.251 337 N C -0.989 174.598 175.510 0.128 0.000 1.040 337 N CA 0.204 53.328 53.050 0.123 0.000 0.712 337 N CB -0.817 37.699 38.487 0.048 0.000 0.912 337 N HN 0.158 nan 8.380 nan 0.000 0.545 338 D N 0.172 120.705 120.400 0.221 0.000 2.478 338 D HA 0.247 4.887 4.640 -0.001 0.000 0.263 338 D C 0.698 177.023 176.300 0.041 0.000 1.153 338 D CA -0.436 53.673 54.000 0.180 0.000 1.038 338 D CB 0.700 41.696 40.800 0.326 0.000 1.120 338 D HN 0.146 nan 8.370 nan 0.000 0.564 339 R N 0.656 121.114 120.500 -0.070 0.000 2.449 339 R HA 0.028 4.368 4.340 -0.001 0.000 0.296 339 R C 0.160 176.235 176.300 -0.374 0.000 1.047 339 R CA 0.049 55.995 56.100 -0.257 0.000 1.018 339 R CB -0.009 29.956 30.300 -0.557 0.000 0.962 339 R HN 0.338 nan 8.270 nan 0.000 0.428 340 N N 2.702 121.156 118.700 -0.410 0.000 3.027 340 N HA -0.057 4.683 4.740 -0.001 0.000 0.309 340 N C 0.988 176.252 175.510 -0.411 0.000 1.222 340 N CA -0.258 52.397 53.050 -0.658 0.000 1.187 340 N CB 0.268 38.584 38.487 -0.284 0.000 1.458 340 N HN 0.438 nan 8.380 nan 0.000 0.535 341 R N 1.108 121.404 120.500 -0.340 0.000 2.148 341 R HA -0.078 4.262 4.340 -0.001 0.000 0.223 341 R C 1.441 177.718 176.300 -0.038 0.000 1.088 341 R CA 1.162 57.218 56.100 -0.073 0.000 0.985 341 R CB -0.363 30.019 30.300 0.137 0.000 0.880 341 R HN 0.473 nan 8.270 nan 0.000 0.451 342 F N 1.603 121.436 119.950 -0.194 0.000 2.065 342 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 342 F C 2.205 177.996 175.800 -0.016 0.000 1.112 342 F CA 2.411 60.389 58.000 -0.037 0.000 1.212 342 F CB -0.425 38.652 39.000 0.129 0.000 0.975 342 F HN 0.219 nan 8.300 nan 0.000 0.476 343 E N 0.159 120.427 120.200 0.113 0.000 2.085 343 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 343 E C 2.070 178.641 176.600 -0.048 0.000 0.994 343 E CA 1.768 58.199 56.400 0.052 0.000 0.801 343 E CB -0.287 29.469 29.700 0.093 0.000 0.743 343 E HN 0.634 nan 8.360 nan 0.000 0.453 344 E N 0.026 120.189 120.200 -0.062 0.000 2.118 344 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 344 E C 1.921 178.477 176.600 -0.074 0.000 0.992 344 E CA 1.462 57.827 56.400 -0.059 0.000 0.804 344 E CB -0.055 29.614 29.700 -0.050 0.000 0.741 344 E HN 0.315 nan 8.360 nan 0.000 0.458 345 V N -2.042 117.804 119.914 -0.113 0.000 3.415 345 V HA 0.422 4.541 4.120 -0.001 0.000 0.325 345 V C 0.690 176.693 176.094 -0.153 0.000 1.313 345 V CA 0.403 62.631 62.300 -0.119 0.000 1.228 345 V CB -0.383 31.370 31.823 -0.115 0.000 1.131 345 V HN 0.263 nan 8.190 nan 0.000 0.433 346 G N -1.085 107.630 108.800 -0.140 0.000 2.309 346 G HA2 0.232 4.191 3.960 -0.001 0.000 0.183 346 G HA3 0.232 4.191 3.960 -0.001 0.000 0.183 346 G C 0.963 175.778 174.900 -0.142 0.000 1.063 346 G CA 0.034 45.067 45.100 -0.112 0.000 0.768 346 G HN 2.064 nan 8.290 nan 0.000 0.490 347 G N -0.436 108.262 108.800 -0.170 0.000 2.582 347 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.300 347 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.300 347 G C 0.936 175.706 174.900 -0.216 0.000 1.300 347 G CA 0.770 45.827 45.100 -0.073 0.000 0.959 347 G HN 1.222 nan 8.290 nan 0.000 0.548 348 F N 0.821 120.849 119.950 0.131 0.000 2.163 348 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 348 F C 2.744 178.591 175.800 0.078 0.000 1.094 348 F CA 2.102 60.235 58.000 0.223 0.000 1.290 348 F CB -0.058 39.093 39.000 0.251 0.000 1.017 348 F HN 0.545 nan 8.300 nan 0.000 0.483 349 E N 0.337 120.696 120.200 0.265 0.000 2.219 349 E HA -0.279 4.071 4.350 -0.001 0.000 0.198 349 E C 1.953 178.580 176.600 0.044 0.000 0.998 349 E CA 1.268 57.758 56.400 0.150 0.000 0.818 349 E CB -0.229 29.528 29.700 0.095 0.000 0.741 349 E HN 0.380 nan 8.360 nan 0.000 0.477 350 Q N -0.416 119.352 119.800 -0.054 0.000 2.016 350 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 350 Q C 1.995 177.929 176.000 -0.110 0.000 0.978 350 Q CA 1.212 56.949 55.803 -0.111 0.000 0.833 350 Q CB -0.660 27.955 28.738 -0.206 0.000 0.895 350 Q HN 0.390 nan 8.270 nan 0.000 0.427 351 L N 1.027 122.129 121.223 -0.201 0.000 2.021 351 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 351 L C 1.455 178.293 176.870 -0.053 0.000 1.074 351 L CA 2.209 56.931 54.840 -0.197 0.000 0.760 351 L CB -1.177 40.600 42.059 -0.470 0.000 0.889 351 L HN 0.381 nan 8.230 nan 0.000 0.433 352 N N -0.493 118.248 118.700 0.068 0.000 2.091 352 N HA -0.264 4.475 4.740 -0.001 0.000 0.193 352 N C 1.441 176.994 175.510 0.072 0.000 1.021 352 N CA 1.887 55.023 53.050 0.144 0.000 0.862 352 N CB -0.315 38.289 38.487 0.196 0.000 1.018 352 N HN 0.591 nan 8.380 nan 0.000 0.429 353 N N 0.420 119.141 118.700 0.035 0.000 2.166 353 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 353 N C 1.794 177.312 175.510 0.013 0.000 1.019 353 N CA 0.949 54.012 53.050 0.021 0.000 0.856 353 N CB -0.097 38.392 38.487 0.003 0.000 0.993 353 N HN 0.234 nan 8.380 nan 0.000 0.426 354 A N 1.251 124.070 122.820 -0.001 0.000 1.933 354 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 354 A C 2.034 179.615 177.584 -0.005 0.000 1.175 354 A CA 0.951 52.987 52.037 -0.001 0.000 0.628 354 A CB -0.697 18.300 19.000 -0.006 0.000 0.814 354 A HN 0.203 nan 8.150 nan 0.000 0.444 355 L N -1.139 120.087 121.223 0.006 0.000 2.450 355 L HA -0.109 4.230 4.340 -0.001 0.000 0.224 355 L C 2.259 179.135 176.870 0.011 0.000 1.149 355 L CA 0.807 55.647 54.840 -0.000 0.000 0.816 355 L CB -0.315 41.788 42.059 0.072 0.000 0.932 355 L HN 0.367 nan 8.230 nan 0.000 0.449 356 R N -1.140 119.375 120.500 0.024 0.000 2.334 356 R HA 0.158 4.497 4.340 -0.001 0.000 0.216 356 R C -0.094 176.216 176.300 0.018 0.000 0.905 356 R CA -0.120 55.999 56.100 0.031 0.000 1.064 356 R CB 0.506 30.828 30.300 0.038 0.000 1.046 356 R HN 0.028 nan 8.270 nan 0.000 0.508 357 V N 3.061 122.978 119.914 0.005 0.000 2.394 357 V HA 0.242 4.361 4.120 -0.001 0.000 0.282 357 V C -2.200 173.889 176.094 -0.008 0.000 1.031 357 V CA -2.452 59.851 62.300 0.004 0.000 0.881 357 V CB 1.689 33.520 31.823 0.012 0.000 0.982 357 V HN -0.056 nan 8.190 nan 0.000 0.451 358 P HA 0.131 nan 4.420 nan 0.000 0.264 358 P C -0.492 176.807 177.300 -0.002 0.000 1.183 358 P CA 0.427 63.520 63.100 -0.011 0.000 0.763 358 P CB 0.298 31.990 31.700 -0.013 0.000 0.807 359 M N 1.962 121.567 119.600 0.009 0.000 2.535 359 M HA 0.366 4.846 4.480 -0.001 0.000 0.314 359 M C -0.627 175.812 176.300 0.232 0.000 1.153 359 M CA -0.989 54.359 55.300 0.081 0.000 0.924 359 M CB 2.195 34.786 32.600 -0.015 0.000 1.710 359 M HN -0.034 nan 8.290 nan 0.000 0.451 360 V N 2.821 122.847 119.914 0.186 0.000 2.617 360 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 360 V C -0.434 175.751 176.094 0.152 0.000 1.048 360 V CA -0.866 61.510 62.300 0.127 0.000 0.964 360 V CB 1.905 33.600 31.823 -0.214 0.000 1.004 360 V HN 0.693 nan 8.190 nan 0.000 0.466 361 L N 5.211 126.470 121.223 0.060 0.000 2.307 361 L HA 0.694 5.034 4.340 -0.001 0.000 0.282 361 L C -0.437 176.237 176.870 -0.327 0.000 1.051 361 L CA 0.213 54.842 54.840 -0.353 0.000 0.804 361 L CB 1.595 43.370 42.059 -0.474 0.000 1.197 361 L HN 0.447 nan 8.230 nan 0.000 0.431 362 V N 5.844 125.421 119.914 -0.561 0.000 2.604 362 V HA 0.577 4.696 4.120 -0.001 0.000 0.305 362 V C -0.110 175.693 176.094 -0.485 0.000 1.043 362 V CA -0.568 61.428 62.300 -0.506 0.000 0.888 362 V CB 1.699 32.966 31.823 -0.927 0.000 0.995 362 V HN 0.804 nan 8.190 nan 0.000 0.429 363 M N 3.987 123.411 119.600 -0.293 0.000 2.263 363 M HA 0.686 5.166 4.480 -0.001 0.000 0.295 363 M C -0.723 175.669 176.300 0.152 0.000 1.028 363 M CA -0.193 54.992 55.300 -0.191 0.000 0.921 363 M CB 2.273 34.708 32.600 -0.275 0.000 1.601 363 M HN 0.860 nan 8.290 nan 0.000 0.440 364 S N 3.670 119.626 115.700 0.427 0.000 2.556 364 S HA 0.696 5.166 4.470 -0.001 0.000 0.280 364 S C -1.730 173.269 174.600 0.665 0.000 1.141 364 S CA -0.908 57.590 58.200 0.496 0.000 0.883 364 S CB 1.638 65.096 63.200 0.429 0.000 1.103 364 S HN 0.782 nan 8.310 nan 0.000 0.453 365 I N 4.526 125.455 120.570 0.598 0.000 2.465 365 I HA 0.875 5.045 4.170 -0.001 0.000 0.291 365 I C -1.470 175.058 176.117 0.685 0.000 1.014 365 I CA -0.264 61.343 61.300 0.512 0.000 1.093 365 I CB 1.096 39.297 38.000 0.334 0.000 1.267 365 I HN 0.864 nan 8.210 nan 0.000 0.431 366 W N 5.350 126.841 121.300 0.318 0.000 3.146 366 W HA 0.408 5.068 4.660 -0.001 0.000 0.319 366 W C -1.791 174.899 176.519 0.284 0.000 1.258 366 W CA -1.089 56.480 57.345 0.373 0.000 1.189 366 W CB -0.002 29.684 29.460 0.378 0.000 1.412 366 W HN 0.578 nan 8.180 nan 0.000 0.567 367 D N -0.144 120.584 120.400 0.546 0.000 2.466 367 D HA 0.322 4.962 4.640 -0.001 0.000 0.262 367 D C -0.869 175.677 176.300 0.410 0.000 1.177 367 D CA -0.189 53.993 54.000 0.304 0.000 1.035 367 D CB 1.163 42.180 40.800 0.363 0.000 1.105 367 D HN 0.161 nan 8.370 nan 0.000 0.551 368 D N -1.818 118.716 120.400 0.222 0.000 2.434 368 D HA 0.173 4.813 4.640 -0.001 0.000 0.275 368 D C -0.077 176.382 176.300 0.265 0.000 1.172 368 D CA -0.475 53.736 54.000 0.353 0.000 0.916 368 D CB -0.193 40.741 40.800 0.222 0.000 1.041 368 D HN 0.397 nan 8.370 nan 0.000 0.501 369 H N 0.876 120.125 119.070 0.299 0.000 2.518 369 H HA -0.094 4.461 4.556 -0.001 0.000 0.292 369 H C 0.698 176.047 175.328 0.035 0.000 1.068 369 H CA 1.570 57.707 56.048 0.149 0.000 1.275 369 H CB 0.281 30.121 29.762 0.129 0.000 1.375 369 H HN 0.446 nan 8.280 nan 0.000 0.563 370 Y N -1.145 119.291 120.300 0.226 0.000 2.222 370 Y HA 0.225 4.774 4.550 -0.001 0.000 0.290 370 Y C 2.219 178.197 175.900 0.130 0.000 1.123 370 Y CA 0.997 59.178 58.100 0.134 0.000 1.120 370 Y CB 0.219 38.708 38.460 0.049 0.000 1.060 370 Y HN 0.121 nan 8.280 nan 0.000 0.508 371 A N -0.886 122.118 122.820 0.307 0.000 2.571 371 A HA 0.236 4.555 4.320 -0.001 0.000 0.274 371 A C 0.246 177.906 177.584 0.126 0.000 1.196 371 A CA 0.061 52.236 52.037 0.230 0.000 0.957 371 A CB -0.687 18.431 19.000 0.197 0.000 1.150 371 A HN 0.585 nan 8.150 nan 0.000 0.539 372 N N -1.479 117.285 118.700 0.107 0.000 2.747 372 N HA -0.271 4.469 4.740 -0.001 0.000 0.249 372 N C 0.441 175.890 175.510 -0.102 0.000 1.107 372 N CA 0.557 53.611 53.050 0.007 0.000 0.707 372 N CB -0.860 37.625 38.487 -0.004 0.000 1.054 372 N HN 0.551 nan 8.380 nan 0.000 0.555 373 M N -1.478 118.054 119.600 -0.113 0.000 2.835 373 M HA -0.254 4.226 4.480 -0.001 0.000 0.177 373 M C 0.657 176.551 176.300 -0.677 0.000 0.640 373 M CA 0.936 55.961 55.300 -0.458 0.000 0.635 373 M CB -1.081 31.200 32.600 -0.532 0.000 2.307 373 M HN 0.392 nan 8.290 nan 0.000 0.400 374 L N -0.592 120.407 121.223 -0.373 0.000 2.353 374 L HA -0.137 4.203 4.340 -0.001 0.000 0.220 374 L C 2.220 178.861 176.870 -0.382 0.000 1.133 374 L CA 1.693 56.347 54.840 -0.310 0.000 0.798 374 L CB -0.990 41.049 42.059 -0.032 0.000 0.922 374 L HN 0.766 nan 8.230 nan 0.000 0.445 375 W N -0.502 120.503 121.300 -0.493 0.000 2.465 375 W HA -0.097 4.563 4.660 -0.001 0.000 0.268 375 W C 1.770 178.179 176.519 -0.183 0.000 1.242 375 W CA 0.192 57.291 57.345 -0.411 0.000 1.248 375 W CB -0.587 28.539 29.460 -0.556 0.000 1.118 375 W HN 0.195 nan 8.180 nan 0.000 0.587 376 L N 2.529 123.125 121.223 -1.045 0.000 2.121 376 L HA -0.038 4.301 4.340 -0.001 0.000 0.200 376 L C 1.711 178.273 176.870 -0.513 0.000 1.077 376 L CA 2.760 57.045 54.840 -0.925 0.000 0.766 376 L CB -0.733 40.482 42.059 -1.407 0.000 0.931 376 L HN -0.048 nan 8.230 nan 0.000 0.452 377 D N -2.780 117.310 120.400 -0.516 0.000 2.500 377 D HA 0.201 4.841 4.640 -0.001 0.000 0.217 377 D C 0.729 176.807 176.300 -0.370 0.000 1.159 377 D CA 0.120 53.885 54.000 -0.391 0.000 0.828 377 D CB 0.379 40.972 40.800 -0.344 0.000 1.039 377 D HN 0.169 nan 8.370 nan 0.000 0.512 378 S N -0.945 114.570 115.700 -0.309 0.000 3.255 378 S HA 0.606 5.075 4.470 -0.001 0.000 0.305 378 S C -1.351 173.170 174.600 -0.132 0.000 1.067 378 S CA -0.697 57.371 58.200 -0.220 0.000 0.966 378 S CB 0.408 63.510 63.200 -0.162 0.000 1.366 378 S HN -0.016 nan 8.310 nan 0.000 0.717 379 I N 1.995 122.538 120.570 -0.045 0.000 2.304 379 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 379 I C -1.240 174.949 176.117 0.121 0.000 1.018 379 I CA -0.029 61.282 61.300 0.020 0.000 1.260 379 I CB 0.787 38.793 38.000 0.010 0.000 1.390 379 I HN 0.493 nan 8.210 nan 0.000 0.475 380 Y N 8.987 129.270 120.300 -0.029 0.000 2.396 380 Y HA 0.595 5.145 4.550 -0.001 0.000 0.332 380 Y C -2.670 173.231 175.900 0.002 0.000 1.034 380 Y CA -2.180 55.929 58.100 0.014 0.000 1.057 380 Y CB 2.216 40.720 38.460 0.073 0.000 1.220 380 Y HN 0.408 nan 8.280 nan 0.000 0.440 381 P HA 0.317 nan 4.420 nan 0.000 0.278 381 P C -2.492 174.678 177.300 -0.216 0.000 1.266 381 P CA -1.686 61.031 63.100 -0.639 0.000 0.807 381 P CB 1.340 32.662 31.700 -0.631 0.000 1.094 382 P HA -0.160 nan 4.420 nan 0.000 0.217 382 P C 1.235 178.500 177.300 -0.058 0.000 1.150 382 P CA 1.597 64.668 63.100 -0.048 0.000 0.832 382 P CB -0.158 31.536 31.700 -0.009 0.000 0.787 383 E N 0.508 120.658 120.200 -0.083 0.000 2.208 383 E HA -0.195 4.155 4.350 -0.001 0.000 0.202 383 E C 0.734 177.304 176.600 -0.049 0.000 1.014 383 E CA 1.245 57.607 56.400 -0.062 0.000 0.819 383 E CB -0.443 29.212 29.700 -0.076 0.000 0.735 383 E HN 0.310 nan 8.360 nan 0.000 0.469 384 K N 0.778 121.144 120.400 -0.057 0.000 2.530 384 K HA 0.011 4.331 4.320 -0.001 0.000 0.338 384 K C -1.080 175.496 176.600 -0.040 0.000 1.340 384 K CA -0.122 56.142 56.287 -0.039 0.000 1.096 384 K CB 0.703 33.182 32.500 -0.034 0.000 1.398 384 K HN 0.092 nan 8.250 nan 0.000 0.503 385 E N 2.024 122.209 120.200 -0.026 0.000 2.345 385 E HA 0.535 4.885 4.350 -0.001 0.000 0.259 385 E C 0.522 177.121 176.600 -0.001 0.000 1.117 385 E CA 0.078 56.470 56.400 -0.014 0.000 0.913 385 E CB 1.398 31.099 29.700 0.001 0.000 1.057 385 E HN 0.674 nan 8.360 nan 0.000 0.432 386 G N 1.420 110.228 108.800 0.013 0.000 2.339 386 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.209 386 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.209 386 G C -0.104 174.808 174.900 0.019 0.000 1.015 386 G CA 0.015 45.133 45.100 0.030 0.000 0.635 386 G HN 0.557 nan 8.290 nan 0.000 0.499 387 Q N 2.014 121.800 119.800 -0.023 0.000 2.311 387 Q HA 0.366 4.706 4.340 -0.001 0.000 0.272 387 Q C -2.482 173.429 176.000 -0.148 0.000 1.012 387 Q CA -1.489 54.272 55.803 -0.071 0.000 0.891 387 Q CB 0.564 29.258 28.738 -0.074 0.000 1.201 387 Q HN 0.211 nan 8.270 nan 0.000 0.391 388 P HA -0.123 nan 4.420 nan 0.000 0.260 388 P C 0.699 177.660 177.300 -0.565 0.000 1.172 388 P CA 1.389 64.110 63.100 -0.632 0.000 0.760 388 P CB 0.193 31.288 31.700 -1.009 0.000 0.773 389 G N 2.740 111.022 108.800 -0.864 0.000 2.194 389 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.236 389 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.236 389 G C 1.088 175.668 174.900 -0.534 0.000 0.987 389 G CA 0.366 44.586 45.100 -1.467 0.000 0.635 389 G HN 0.664 nan 8.290 nan 0.000 0.520 390 A N 0.179 122.835 122.820 -0.272 0.000 1.897 390 A HA 0.688 5.008 4.320 -0.001 0.000 0.215 390 A C 1.749 179.314 177.584 -0.033 0.000 1.181 390 A CA 2.173 54.145 52.037 -0.109 0.000 0.620 390 A CB -0.370 18.588 19.000 -0.068 0.000 0.821 390 A HN 2.063 nan 8.150 nan 0.000 0.443 391 A N -1.186 121.644 122.820 0.017 0.000 2.310 391 A HA 0.660 4.980 4.320 -0.001 0.000 0.299 391 A C 0.705 178.316 177.584 0.045 0.000 1.147 391 A CA -0.450 51.625 52.037 0.063 0.000 0.818 391 A CB 0.592 19.712 19.000 0.199 0.000 1.096 391 A HN 0.362 nan 8.150 nan 0.000 0.495 392 R N 0.803 121.226 120.500 -0.128 0.000 2.412 392 R HA 0.346 4.685 4.340 -0.001 0.000 0.212 392 R C 0.811 176.728 176.300 -0.638 0.000 0.878 392 R CA 0.812 56.795 56.100 -0.195 0.000 1.022 392 R CB 1.050 31.257 30.300 -0.155 0.000 1.265 392 R HN 0.887 nan 8.270 nan 0.000 0.620 393 G N -0.898 107.317 108.800 -0.974 0.000 2.687 393 G HA2 0.254 4.213 3.960 -0.001 0.000 0.291 393 G HA3 0.254 4.213 3.960 -0.001 0.000 0.291 393 G C -1.440 172.907 174.900 -0.922 0.000 1.420 393 G CA -0.433 43.936 45.100 -1.220 0.000 0.796 393 G HN -0.051 nan 8.290 nan 0.000 0.485 394 D N -0.450 119.694 120.400 -0.426 0.000 2.895 394 D HA 0.319 4.958 4.640 -0.001 0.000 0.258 394 D C 0.153 176.360 176.300 -0.154 0.000 1.311 394 D CA -0.168 53.745 54.000 -0.145 0.000 0.843 394 D CB -0.079 40.771 40.800 0.084 0.000 1.055 394 D HN 0.381 nan 8.370 nan 0.000 0.486 395 c N 2.576 121.023 118.600 -0.254 0.000 2.593 395 c HA 0.281 4.851 4.570 -0.001 0.000 0.409 395 c C -1.773 172.202 174.090 -0.191 0.000 1.304 395 c CA -1.356 54.796 56.329 -0.294 0.000 2.007 395 c CB 0.477 42.755 42.510 -0.387 0.000 2.614 395 c HN 0.390 nan 8.230 nan 0.000 0.585 396 P HA 0.018 nan 4.420 nan 0.000 0.265 396 P C 0.729 177.976 177.300 -0.089 0.000 1.187 396 P CA 0.647 63.689 63.100 -0.097 0.000 0.766 396 P CB 0.289 31.940 31.700 -0.081 0.000 0.820 397 T N -1.887 112.633 114.554 -0.056 0.000 3.163 397 T HA -0.078 4.272 4.350 -0.001 0.000 0.260 397 T C 0.878 175.559 174.700 -0.030 0.000 1.156 397 T CA 0.936 63.014 62.100 -0.038 0.000 1.072 397 T CB -0.577 68.282 68.868 -0.016 0.000 0.937 397 T HN 0.190 nan 8.240 nan 0.000 0.528 398 D N 2.404 122.780 120.400 -0.040 0.000 2.113 398 D HA 0.054 4.694 4.640 -0.001 0.000 0.206 398 D C 1.222 177.494 176.300 -0.047 0.000 0.979 398 D CA 1.435 55.415 54.000 -0.034 0.000 0.862 398 D CB -0.365 40.414 40.800 -0.034 0.000 1.013 398 D HN 0.571 nan 8.370 nan 0.000 0.455 399 S N -0.962 114.697 115.700 -0.068 0.000 2.688 399 S HA 0.068 4.537 4.470 -0.001 0.000 0.324 399 S C 1.310 175.856 174.600 -0.091 0.000 1.240 399 S CA 0.491 58.639 58.200 -0.087 0.000 1.011 399 S CB 0.019 63.141 63.200 -0.130 0.000 0.676 399 S HN 0.817 nan 8.310 nan 0.000 0.454 400 G N -0.113 108.632 108.800 -0.091 0.000 2.218 400 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 400 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 400 G C 0.026 174.888 174.900 -0.062 0.000 0.994 400 G CA -0.261 44.784 45.100 -0.092 0.000 0.637 400 G HN 1.624 nan 8.290 nan 0.000 0.505 401 V N 2.367 122.250 119.914 -0.052 0.000 2.479 401 V HA 0.204 4.324 4.120 -0.001 0.000 0.281 401 V C -0.102 175.956 176.094 -0.060 0.000 1.031 401 V CA -0.233 62.031 62.300 -0.059 0.000 1.038 401 V CB 1.032 32.831 31.823 -0.040 0.000 0.981 401 V HN 0.099 nan 8.190 nan 0.000 0.478 402 P HA -0.241 nan 4.420 nan 0.000 0.208 402 P C 1.703 179.003 177.300 0.000 0.000 1.180 402 P CA 2.176 65.198 63.100 -0.130 0.000 0.935 402 P CB 0.052 31.415 31.700 -0.561 0.000 0.785 403 A N -0.615 122.197 122.820 -0.013 0.000 2.023 403 A HA -0.316 4.004 4.320 -0.001 0.000 0.223 403 A C 1.962 179.556 177.584 0.017 0.000 1.180 403 A CA 2.501 54.549 52.037 0.019 0.000 0.659 403 A CB -1.365 17.643 19.000 0.013 0.000 0.817 403 A HN 0.346 nan 8.150 nan 0.000 0.466 404 E N -0.906 119.300 120.200 0.010 0.000 2.251 404 E HA 0.033 4.383 4.350 -0.001 0.000 0.194 404 E C 1.924 178.540 176.600 0.027 0.000 0.964 404 E CA 0.674 57.073 56.400 -0.001 0.000 0.868 404 E CB -0.189 29.496 29.700 -0.025 0.000 0.828 404 E HN 0.571 nan 8.360 nan 0.000 0.481 405 V N 0.303 120.266 119.914 0.082 0.000 2.490 405 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 405 V C 1.572 177.890 176.094 0.373 0.000 1.061 405 V CA 1.833 64.239 62.300 0.176 0.000 1.064 405 V CB -0.588 31.333 31.823 0.163 0.000 0.670 405 V HN 0.126 nan 8.190 nan 0.000 0.461 406 E N 1.325 121.710 120.200 0.308 0.000 2.371 406 E HA 0.226 4.576 4.350 -0.001 0.000 0.194 406 E C 2.105 178.743 176.600 0.063 0.000 1.012 406 E CA 0.915 57.416 56.400 0.169 0.000 0.860 406 E CB -0.153 29.530 29.700 -0.029 0.000 0.811 406 E HN 0.721 nan 8.360 nan 0.000 0.502 407 A N 1.149 123.995 122.820 0.043 0.000 2.063 407 A HA -0.081 4.239 4.320 -0.001 0.000 0.211 407 A C 2.097 179.655 177.584 -0.043 0.000 1.177 407 A CA 0.616 52.650 52.037 -0.005 0.000 0.759 407 A CB -0.020 18.968 19.000 -0.021 0.000 0.857 407 A HN 0.180 nan 8.150 nan 0.000 0.468 408 Q N -1.505 118.236 119.800 -0.098 0.000 2.250 408 Q HA 0.163 4.503 4.340 -0.001 0.000 0.200 408 Q C -0.342 175.358 176.000 -0.500 0.000 0.941 408 Q CA 1.043 56.635 55.803 -0.352 0.000 0.872 408 Q CB -0.088 28.364 28.738 -0.477 0.000 0.965 408 Q HN 0.471 nan 8.270 nan 0.000 0.480 409 F N 0.888 120.930 119.950 0.154 0.000 2.794 409 F HA 0.378 4.904 4.527 -0.000 0.000 0.353 409 F C -2.017 173.965 175.800 0.302 0.000 1.371 409 F CA -2.035 56.068 58.000 0.172 0.000 1.173 409 F CB 1.799 40.873 39.000 0.123 0.000 1.693 409 F HN 0.027 nan 8.300 nan 0.000 0.606 410 P HA -0.134 nan 4.420 nan 0.000 0.216 410 P C 0.590 178.039 177.300 0.249 0.000 1.153 410 P CA 1.458 64.676 63.100 0.196 0.000 0.848 410 P CB 0.364 32.107 31.700 0.072 0.000 0.787 411 D N -0.107 120.429 120.400 0.226 0.000 2.352 411 D HA 0.149 4.789 4.640 -0.001 0.000 0.232 411 D C 1.010 177.416 176.300 0.176 0.000 1.055 411 D CA 0.159 54.260 54.000 0.168 0.000 0.891 411 D CB -0.521 40.351 40.800 0.121 0.000 0.897 411 D HN 0.161 nan 8.370 nan 0.000 0.529 412 A N 1.019 123.999 122.820 0.266 0.000 2.475 412 A HA 0.316 4.635 4.320 -0.001 0.000 0.239 412 A C 0.542 178.207 177.584 0.135 0.000 1.087 412 A CA 0.112 52.236 52.037 0.144 0.000 0.779 412 A CB 0.241 19.283 19.000 0.071 0.000 1.036 412 A HN 0.269 nan 8.150 nan 0.000 0.506 413 Q N -1.057 118.754 119.800 0.019 0.000 2.647 413 Q HA 0.607 4.947 4.340 -0.001 0.000 0.283 413 Q C -2.062 173.855 176.000 -0.138 0.000 0.943 413 Q CA -0.846 54.945 55.803 -0.020 0.000 0.813 413 Q CB 1.327 30.050 28.738 -0.024 0.000 1.477 413 Q HN 0.939 nan 8.270 nan 0.000 0.393 414 V N 1.471 121.246 119.914 -0.233 0.000 2.715 414 V HA 0.832 4.951 4.120 -0.001 0.000 0.310 414 V C -1.278 174.505 176.094 -0.518 0.000 1.054 414 V CA -0.299 61.713 62.300 -0.481 0.000 0.928 414 V CB 1.928 33.268 31.823 -0.805 0.000 1.007 414 V HN 0.766 nan 8.190 nan 0.000 0.437 415 V N 6.164 125.759 119.914 -0.532 0.000 2.447 415 V HA 0.607 4.726 4.120 -0.001 0.000 0.292 415 V C -1.405 174.503 176.094 -0.310 0.000 1.021 415 V CA -0.573 61.497 62.300 -0.384 0.000 0.850 415 V CB 1.310 33.014 31.823 -0.198 0.000 1.005 415 V HN 0.904 nan 8.190 nan 0.000 0.426 416 W N 5.035 126.301 121.300 -0.058 0.000 2.316 416 W HA 0.758 5.418 4.660 -0.001 0.000 0.311 416 W C 0.605 177.112 176.519 -0.021 0.000 1.217 416 W CA 0.005 57.324 57.345 -0.043 0.000 1.199 416 W CB 1.568 30.960 29.460 -0.113 0.000 1.202 416 W HN 0.848 nan 8.180 nan 0.000 0.528 417 S N 0.700 116.547 115.700 0.245 0.000 2.671 417 S HA 0.369 4.839 4.470 -0.001 0.000 0.277 417 S C -0.237 174.477 174.600 0.190 0.000 1.165 417 S CA -1.184 57.114 58.200 0.163 0.000 0.822 417 S CB 1.225 64.480 63.200 0.091 0.000 1.150 417 S HN 0.636 nan 8.310 nan 0.000 0.479 418 N N 0.465 119.264 118.700 0.165 0.000 2.700 418 N HA -0.174 4.566 4.740 -0.001 0.000 0.265 418 N C -0.626 175.026 175.510 0.235 0.000 0.975 418 N CA 0.424 53.582 53.050 0.179 0.000 0.800 418 N CB -1.568 37.011 38.487 0.153 0.000 0.908 418 N HN 0.673 nan 8.380 nan 0.000 0.551 419 I N 1.435 122.164 120.570 0.264 0.000 2.598 419 I HA 0.025 4.194 4.170 -0.001 0.000 0.284 419 I C 1.021 177.379 176.117 0.402 0.000 1.140 419 I CA 0.347 61.828 61.300 0.301 0.000 1.420 419 I CB 0.196 38.337 38.000 0.236 0.000 1.387 419 I HN 0.292 nan 8.210 nan 0.000 0.553 420 R N 6.100 126.836 120.500 0.393 0.000 2.867 420 R HA 0.761 5.101 4.340 -0.001 0.000 0.268 420 R C -1.458 175.169 176.300 0.545 0.000 1.014 420 R CA -0.941 55.435 56.100 0.460 0.000 0.946 420 R CB 2.636 33.090 30.300 0.256 0.000 1.208 420 R HN 0.440 nan 8.270 nan 0.000 0.477 421 F N -0.561 119.662 119.950 0.456 0.000 2.672 421 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 421 F C -0.639 175.389 175.800 0.381 0.000 1.113 421 F CA 0.128 58.386 58.000 0.430 0.000 0.996 421 F CB 2.475 41.791 39.000 0.527 0.000 1.286 421 F HN 0.807 nan 8.300 nan 0.000 0.441 422 G N 3.436 112.333 108.800 0.162 0.000 2.356 422 G HA2 0.416 4.376 3.960 -0.001 0.000 0.281 422 G HA3 0.416 4.376 3.960 -0.001 0.000 0.281 422 G C -3.439 171.454 174.900 -0.012 0.000 1.246 422 G CA -0.700 44.516 45.100 0.193 0.000 0.889 422 G HN 0.354 nan 8.290 nan 0.000 0.486 423 P HA 0.509 nan 4.420 nan 0.000 0.276 423 P C -0.152 177.148 177.300 0.001 0.000 1.252 423 P CA -0.439 62.676 63.100 0.026 0.000 0.802 423 P CB 0.765 32.498 31.700 0.054 0.000 1.035 424 I N 0.378 120.950 120.570 0.004 0.000 2.752 424 I HA 0.184 4.354 4.170 -0.001 0.000 0.287 424 I C 1.830 177.969 176.117 0.037 0.000 1.188 424 I CA 1.914 63.220 61.300 0.009 0.000 1.427 424 I CB -0.783 37.226 38.000 0.014 0.000 1.365 424 I HN 0.787 nan 8.210 nan 0.000 0.585 425 G N 3.336 112.176 108.800 0.066 0.000 2.225 425 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 425 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 425 G C 1.141 176.082 174.900 0.069 0.000 0.988 425 G CA 0.718 45.864 45.100 0.077 0.000 0.625 425 G HN 0.722 nan 8.290 nan 0.000 0.527 426 S N 0.101 115.835 115.700 0.056 0.000 2.470 426 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 426 S C 2.403 177.019 174.600 0.027 0.000 1.006 426 S CA 2.095 60.319 58.200 0.040 0.000 0.934 426 S CB -0.346 62.881 63.200 0.045 0.000 0.778 426 S HN 1.320 nan 8.310 nan 0.000 0.517 427 T N -2.211 112.374 114.554 0.052 0.000 3.044 427 T HA 0.312 4.661 4.350 -0.001 0.000 0.255 427 T C 0.097 174.688 174.700 -0.182 0.000 1.073 427 T CA 0.004 62.091 62.100 -0.021 0.000 1.125 427 T CB -0.262 68.665 68.868 0.099 0.000 0.908 427 T HN 0.387 nan 8.240 nan 0.000 0.480 428 Y N 0.124 120.507 120.300 0.139 0.000 2.534 428 Y HA 0.451 5.000 4.550 -0.001 0.000 0.345 428 Y C -0.801 175.188 175.900 0.148 0.000 1.031 428 Y CA -1.638 56.581 58.100 0.198 0.000 1.022 428 Y CB 1.688 40.357 38.460 0.348 0.000 1.292 428 Y HN -0.123 nan 8.280 nan 0.000 0.459 429 D N 2.881 123.361 120.400 0.134 0.000 2.597 429 D HA 0.233 4.873 4.640 -0.001 0.000 0.228 429 D C -1.176 174.865 176.300 -0.430 0.000 1.120 429 D CA 1.088 55.002 54.000 -0.143 0.000 1.083 429 D CB -0.848 39.802 40.800 -0.250 0.000 1.116 429 D HN 0.354 nan 8.370 nan 0.000 0.487 430 F N 0.000 119.993 119.950 0.072 0.000 2.286 430 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 430 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 430 F CB 0.000 38.915 39.000 -0.142 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574