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 1hjs_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 L N 1.797 122.998 121.223 -0.038 0.000 2.426 2 L HA 0.263 4.603 4.340 -0.001 0.000 0.271 2 L C 1.539 178.353 176.870 -0.094 0.000 1.169 2 L CA 0.224 55.042 54.840 -0.036 0.000 0.836 2 L CB 1.104 43.159 42.059 -0.005 0.000 1.112 2 L HN 0.502 nan 8.230 nan 0.000 0.465 3 T N 0.931 115.391 114.554 -0.158 0.000 2.851 3 T HA -0.029 4.320 4.350 -0.001 0.000 0.262 3 T C -0.154 174.236 174.700 -0.515 0.000 1.043 3 T CA 1.242 63.108 62.100 -0.390 0.000 1.140 3 T CB -0.086 68.424 68.868 -0.596 0.000 0.872 3 T HN 0.256 nan 8.240 nan 0.000 0.446 4 Y N 1.467 121.751 120.300 -0.026 0.000 2.334 4 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 4 Y C 0.273 176.026 175.900 -0.245 0.000 0.960 4 Y CA -1.104 56.938 58.100 -0.097 0.000 1.164 4 Y CB 0.736 39.209 38.460 0.021 0.000 1.155 4 Y HN -0.200 nan 8.280 nan 0.000 0.478 5 R N 2.785 123.209 120.500 -0.128 0.000 2.287 5 R HA 0.638 4.978 4.340 -0.001 0.000 0.316 5 R C 0.006 176.099 176.300 -0.344 0.000 1.050 5 R CA -0.485 55.551 56.100 -0.107 0.000 0.983 5 R CB 1.096 31.428 30.300 0.053 0.000 1.140 5 R HN 0.887 nan 8.270 nan 0.000 0.528 6 G N 0.716 109.130 108.800 -0.643 0.000 2.949 6 G HA2 0.665 4.624 3.960 -0.001 0.000 0.285 6 G HA3 0.665 4.624 3.960 -0.001 0.000 0.285 6 G C -1.035 173.683 174.900 -0.303 0.000 1.395 6 G CA -0.542 44.181 45.100 -0.627 0.000 0.901 6 G HN 0.312 nan 8.290 nan 0.000 0.519 7 V N -2.704 117.196 119.914 -0.022 0.000 3.114 7 V HA 0.717 4.836 4.120 -0.001 0.000 0.308 7 V C -1.618 174.642 176.094 0.276 0.000 1.168 7 V CA -1.078 61.336 62.300 0.189 0.000 1.015 7 V CB 2.204 34.054 31.823 0.045 0.000 1.050 7 V HN 0.666 nan 8.190 nan 0.000 0.433 8 D N 3.683 124.262 120.400 0.299 0.000 2.313 8 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 8 D C -0.108 176.293 176.300 0.168 0.000 1.142 8 D CA -0.378 53.745 54.000 0.205 0.000 0.847 8 D CB 1.430 42.365 40.800 0.226 0.000 1.082 8 D HN 0.915 nan 8.370 nan 0.000 0.480 9 W N 4.162 125.392 121.300 -0.116 0.000 2.771 9 W HA 0.242 4.902 4.660 -0.000 0.000 0.412 9 W C 0.417 176.820 176.519 -0.193 0.000 0.965 9 W CA -0.665 56.577 57.345 -0.171 0.000 2.045 9 W CB -1.448 27.917 29.460 -0.158 0.000 1.176 9 W HN 0.139 nan 8.180 nan 0.000 0.634 10 S N 1.917 117.489 115.700 -0.214 0.000 2.389 10 S HA -0.332 4.138 4.470 -0.001 0.000 0.231 10 S C 1.992 176.418 174.600 -0.290 0.000 1.052 10 S CA 3.006 61.008 58.200 -0.329 0.000 1.053 10 S CB -0.730 62.200 63.200 -0.449 0.000 0.886 10 S HN 0.496 nan 8.310 nan 0.000 0.456 11 S N 1.188 116.602 115.700 -0.477 0.000 2.603 11 S HA 0.056 4.526 4.470 -0.001 0.000 0.229 11 S C 1.608 175.988 174.600 -0.365 0.000 0.972 11 S CA 0.624 58.492 58.200 -0.555 0.000 0.935 11 S CB -0.514 61.892 63.200 -1.323 0.000 0.769 11 S HN 0.288 nan 8.310 nan 0.000 0.536 12 V N 1.652 121.320 119.914 -0.410 0.000 2.233 12 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 12 V C 2.288 178.240 176.094 -0.237 0.000 1.063 12 V CA 2.579 64.660 62.300 -0.365 0.000 1.032 12 V CB -0.756 30.613 31.823 -0.757 0.000 0.645 12 V HN 0.520 nan 8.190 nan 0.000 0.446 13 V N -0.486 119.236 119.914 -0.320 0.000 2.515 13 V HA -0.170 3.950 4.120 -0.001 0.000 0.250 13 V C 2.467 178.503 176.094 -0.096 0.000 1.058 13 V CA 1.828 63.982 62.300 -0.244 0.000 1.064 13 V CB -0.121 31.416 31.823 -0.477 0.000 0.675 13 V HN 0.484 nan 8.190 nan 0.000 0.461 14 V N -0.273 119.605 119.914 -0.060 0.000 2.343 14 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 14 V C 2.591 178.661 176.094 -0.040 0.000 1.051 14 V CA 1.880 64.127 62.300 -0.088 0.000 1.036 14 V CB -0.533 31.178 31.823 -0.188 0.000 0.654 14 V HN 0.552 nan 8.190 nan 0.000 0.451 15 E N -0.045 120.141 120.200 -0.023 0.000 2.072 15 E HA -0.184 4.166 4.350 -0.001 0.000 0.190 15 E C 2.226 178.836 176.600 0.016 0.000 0.982 15 E CA 1.063 57.507 56.400 0.074 0.000 0.803 15 E CB -0.170 29.616 29.700 0.144 0.000 0.755 15 E HN 0.709 nan 8.360 nan 0.000 0.453 16 E N 0.571 120.766 120.200 -0.007 0.000 2.110 16 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 16 E C 2.158 178.734 176.600 -0.041 0.000 0.988 16 E CA 0.723 57.103 56.400 -0.034 0.000 0.804 16 E CB -0.122 29.563 29.700 -0.024 0.000 0.745 16 E HN 0.117 nan 8.360 nan 0.000 0.458 17 R N 0.301 120.775 120.500 -0.044 0.000 2.189 17 R HA -0.005 4.335 4.340 -0.001 0.000 0.223 17 R C 1.948 178.224 176.300 -0.040 0.000 1.092 17 R CA 0.876 56.950 56.100 -0.045 0.000 0.989 17 R CB -0.040 30.230 30.300 -0.052 0.000 0.876 17 R HN 0.058 nan 8.270 nan 0.000 0.457 18 A N -0.088 122.713 122.820 -0.033 0.000 2.238 18 A HA 0.242 4.561 4.320 -0.001 0.000 0.208 18 A C 1.331 178.901 177.584 -0.023 0.000 1.177 18 A CA 0.742 52.747 52.037 -0.054 0.000 0.804 18 A CB 0.032 18.976 19.000 -0.094 0.000 0.823 18 A HN 0.427 nan 8.150 nan 0.000 0.482 19 G N -1.744 107.047 108.800 -0.015 0.000 2.176 19 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 19 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 19 G C 0.164 175.045 174.900 -0.032 0.000 0.986 19 G CA -0.023 45.069 45.100 -0.014 0.000 0.643 19 G HN 0.716 nan 8.290 nan 0.000 0.522 20 V N 1.360 121.236 119.914 -0.063 0.000 2.572 20 V HA 0.523 4.643 4.120 -0.001 0.000 0.291 20 V C 0.895 176.785 176.094 -0.340 0.000 1.039 20 V CA 0.920 63.077 62.300 -0.238 0.000 1.055 20 V CB 1.604 33.178 31.823 -0.416 0.000 0.969 20 V HN 0.606 nan 8.190 nan 0.000 0.482 21 S N 5.351 120.870 115.700 -0.301 0.000 2.594 21 S HA 0.528 4.998 4.470 -0.001 0.000 0.322 21 S C -0.789 173.704 174.600 -0.178 0.000 1.085 21 S CA -0.622 57.469 58.200 -0.181 0.000 1.116 21 S CB 0.004 63.166 63.200 -0.064 0.000 0.979 21 S HN 0.464 nan 8.310 nan 0.000 0.465 22 Y N 3.651 123.981 120.300 0.051 0.000 2.346 22 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 22 Y C 0.887 176.869 175.900 0.136 0.000 1.178 22 Y CA -0.028 58.132 58.100 0.101 0.000 1.331 22 Y CB 0.761 39.261 38.460 0.067 0.000 1.253 22 Y HN 0.487 nan 8.280 nan 0.000 0.529 23 K N 1.955 122.578 120.400 0.373 0.000 2.426 23 K HA 0.337 4.657 4.320 -0.001 0.000 0.251 23 K C -0.852 175.884 176.600 0.226 0.000 0.941 23 K CA -1.309 55.119 56.287 0.234 0.000 0.808 23 K CB 1.672 34.265 32.500 0.154 0.000 1.265 23 K HN 0.664 nan 8.250 nan 0.000 0.432 24 N N -0.953 117.831 118.700 0.139 0.000 2.327 24 N HA -0.025 4.715 4.740 -0.001 0.000 0.257 24 N C 0.900 176.430 175.510 0.034 0.000 1.281 24 N CA -0.104 52.995 53.050 0.082 0.000 0.942 24 N CB -0.017 38.506 38.487 0.060 0.000 1.199 24 N HN 0.628 nan 8.380 nan 0.000 0.532 25 T N -3.179 111.370 114.554 -0.008 0.000 2.897 25 T HA -0.176 4.174 4.350 -0.001 0.000 0.271 25 T C 0.793 175.493 174.700 -0.000 0.000 1.084 25 T CA 1.478 63.564 62.100 -0.023 0.000 1.123 25 T CB -0.686 68.160 68.868 -0.036 0.000 0.865 25 T HN 0.525 nan 8.240 nan 0.000 0.496 26 N N 1.366 120.074 118.700 0.013 0.000 2.457 26 N HA 0.294 5.034 4.740 -0.001 0.000 0.180 26 N C 1.414 176.938 175.510 0.024 0.000 1.050 26 N CA 0.893 53.952 53.050 0.016 0.000 0.906 26 N CB -0.237 38.261 38.487 0.018 0.000 0.968 26 N HN 0.680 nan 8.380 nan 0.000 0.445 27 G N -0.389 108.432 108.800 0.035 0.000 2.131 27 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.223 27 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.223 27 G C -0.542 174.388 174.900 0.050 0.000 0.990 27 G CA -0.553 44.574 45.100 0.045 0.000 0.671 27 G HN 0.225 nan 8.290 nan 0.000 0.521 28 N N 0.982 119.715 118.700 0.054 0.000 2.434 28 N HA 0.598 5.338 4.740 -0.001 0.000 0.272 28 N C 0.591 176.146 175.510 0.075 0.000 1.040 28 N CA 0.562 53.644 53.050 0.054 0.000 0.956 28 N CB 1.529 40.042 38.487 0.044 0.000 1.108 28 N HN 0.679 nan 8.380 nan 0.000 0.481 29 A N 2.310 125.172 122.820 0.069 0.000 2.520 29 A HA 0.197 4.517 4.320 -0.001 0.000 0.245 29 A C 0.333 177.970 177.584 0.087 0.000 1.072 29 A CA 0.340 52.427 52.037 0.083 0.000 0.761 29 A CB 0.101 19.137 19.000 0.060 0.000 1.004 29 A HN 0.738 nan 8.150 nan 0.000 0.499 30 Q N 2.363 122.235 119.800 0.118 0.000 2.479 30 Q HA 0.439 4.778 4.340 -0.001 0.000 0.276 30 Q C -3.043 173.040 176.000 0.139 0.000 0.989 30 Q CA -1.684 54.184 55.803 0.107 0.000 0.864 30 Q CB 2.025 30.820 28.738 0.096 0.000 1.444 30 Q HN 0.446 nan 8.270 nan 0.000 0.388 31 P HA -0.026 nan 4.420 nan 0.000 0.265 31 P C 0.349 177.728 177.300 0.132 0.000 1.193 31 P CA -0.151 63.026 63.100 0.128 0.000 0.765 31 P CB 0.542 32.300 31.700 0.096 0.000 0.823 32 L N 4.666 125.973 121.223 0.140 0.000 2.013 32 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 32 L C 2.116 179.012 176.870 0.044 0.000 1.073 32 L CA 1.975 56.828 54.840 0.023 0.000 0.753 32 L CB -1.118 40.826 42.059 -0.191 0.000 0.890 32 L HN 0.477 nan 8.230 nan 0.000 0.432 33 E N -1.023 119.235 120.200 0.098 0.000 2.118 33 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 33 E C 1.577 178.115 176.600 -0.103 0.000 0.992 33 E CA 1.675 57.988 56.400 -0.144 0.000 0.804 33 E CB -0.906 28.713 29.700 -0.135 0.000 0.741 33 E HN 0.628 nan 8.360 nan 0.000 0.458 34 N N 0.999 119.690 118.700 -0.014 0.000 2.300 34 N HA 0.013 4.753 4.740 -0.001 0.000 0.179 34 N C 2.221 177.733 175.510 0.003 0.000 1.016 34 N CA 0.871 53.916 53.050 -0.008 0.000 0.876 34 N CB -0.132 38.367 38.487 0.020 0.000 0.979 34 N HN 0.283 nan 8.380 nan 0.000 0.432 35 I N 1.220 121.812 120.570 0.038 0.000 2.202 35 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 35 I C 2.127 178.265 176.117 0.034 0.000 1.091 35 I CA 0.835 62.176 61.300 0.068 0.000 1.368 35 I CB -0.225 37.873 38.000 0.164 0.000 1.058 35 I HN 0.023 nan 8.210 nan 0.000 0.410 36 L N 0.584 121.803 121.223 -0.007 0.000 2.017 36 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 36 L C 2.894 179.702 176.870 -0.102 0.000 1.073 36 L CA 1.472 56.266 54.840 -0.077 0.000 0.745 36 L CB -0.812 41.128 42.059 -0.199 0.000 0.894 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 A N 0.079 122.834 122.820 -0.108 0.000 1.908 37 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 37 A C 2.499 180.057 177.584 -0.045 0.000 1.181 37 A CA 1.773 53.756 52.037 -0.090 0.000 0.627 37 A CB -0.740 18.209 19.000 -0.085 0.000 0.818 37 A HN 0.416 nan 8.150 nan 0.000 0.445 38 A N -0.233 122.573 122.820 -0.023 0.000 2.070 38 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 38 A C 1.511 179.098 177.584 0.006 0.000 1.159 38 A CA 1.666 53.700 52.037 -0.005 0.000 0.656 38 A CB -0.563 18.440 19.000 0.005 0.000 0.800 38 A HN 0.606 nan 8.150 nan 0.000 0.453 39 N N -1.361 117.348 118.700 0.014 0.000 2.276 39 N HA 0.360 5.099 4.740 -0.001 0.000 0.212 39 N C 0.887 176.455 175.510 0.097 0.000 1.127 39 N CA 0.889 53.971 53.050 0.053 0.000 0.834 39 N CB 0.684 39.217 38.487 0.077 0.000 1.014 39 N HN 0.522 nan 8.380 nan 0.000 0.491 40 G N -0.996 107.831 108.800 0.046 0.000 2.213 40 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.236 40 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.236 40 G C 0.049 174.959 174.900 0.016 0.000 0.991 40 G CA -0.113 45.024 45.100 0.062 0.000 0.629 40 G HN 0.163 nan 8.290 nan 0.000 0.517 41 V N 2.449 122.306 119.914 -0.095 0.000 2.585 41 V HA 0.342 4.462 4.120 -0.001 0.000 0.296 41 V C 1.234 177.222 176.094 -0.176 0.000 1.035 41 V CA 0.962 63.102 62.300 -0.267 0.000 1.084 41 V CB 1.322 32.889 31.823 -0.427 0.000 0.953 41 V HN 0.688 nan 8.190 nan 0.000 0.483 42 N N 1.563 120.171 118.700 -0.153 0.000 2.159 42 N HA 0.091 4.830 4.740 -0.001 0.000 0.217 42 N C -0.058 175.421 175.510 -0.053 0.000 1.223 42 N CA -0.185 52.810 53.050 -0.093 0.000 0.896 42 N CB 1.045 39.495 38.487 -0.062 0.000 1.064 42 N HN 0.566 nan 8.380 nan 0.000 0.518 43 T N 0.340 114.853 114.554 -0.069 0.000 2.993 43 T HA 0.516 4.866 4.350 -0.001 0.000 0.312 43 T C -1.017 173.715 174.700 0.053 0.000 1.115 43 T CA -0.761 61.381 62.100 0.070 0.000 1.027 43 T CB 2.277 71.336 68.868 0.319 0.000 1.116 43 T HN 0.125 nan 8.240 nan 0.000 0.464 44 V N 0.716 120.644 119.914 0.023 0.000 2.555 44 V HA 0.783 4.902 4.120 -0.001 0.000 0.302 44 V C -0.178 175.983 176.094 0.111 0.000 1.038 44 V CA -1.199 61.061 62.300 -0.068 0.000 0.887 44 V CB 1.766 33.196 31.823 -0.655 0.000 0.991 44 V HN 0.900 nan 8.190 nan 0.000 0.434 45 R N 2.895 123.456 120.500 0.101 0.000 2.428 45 R HA 0.653 4.992 4.340 -0.001 0.000 0.294 45 R C -0.795 175.476 176.300 -0.049 0.000 1.000 45 R CA -0.425 55.538 56.100 -0.228 0.000 0.960 45 R CB 1.403 31.354 30.300 -0.582 0.000 1.076 45 R HN 0.947 nan 8.270 nan 0.000 0.475 46 Q N 3.567 123.275 119.800 -0.153 0.000 2.305 46 Q HA 0.283 4.623 4.340 -0.001 0.000 0.271 46 Q C -1.140 174.737 176.000 -0.204 0.000 1.046 46 Q CA -0.969 54.778 55.803 -0.093 0.000 0.798 46 Q CB 2.801 31.544 28.738 0.008 0.000 1.286 46 Q HN 0.613 nan 8.270 nan 0.000 0.435 47 R N 0.121 120.447 120.500 -0.290 0.000 2.390 47 R HA 0.571 4.910 4.340 -0.001 0.000 0.291 47 R C -0.750 175.280 176.300 -0.450 0.000 1.070 47 R CA -0.563 55.304 56.100 -0.388 0.000 1.014 47 R CB 0.658 30.555 30.300 -0.671 0.000 1.007 47 R HN 0.189 nan 8.270 nan 0.000 0.466 48 V N 3.529 123.301 119.914 -0.237 0.000 2.409 48 V HA 0.322 4.442 4.120 -0.001 0.000 0.291 48 V C -0.734 175.499 176.094 0.232 0.000 1.020 48 V CA -0.748 61.522 62.300 -0.049 0.000 0.848 48 V CB 1.009 32.853 31.823 0.034 0.000 0.990 48 V HN 0.663 nan 8.190 nan 0.000 0.430 49 W N 3.191 124.460 121.300 -0.052 0.000 2.578 49 W HA 0.610 5.270 4.660 -0.000 0.000 0.346 49 W C 0.973 177.514 176.519 0.036 0.000 1.075 49 W CA -1.143 56.157 57.345 -0.076 0.000 1.233 49 W CB 1.321 30.672 29.460 -0.183 0.000 1.358 49 W HN 0.300 nan 8.180 nan 0.000 0.574 50 V N 1.859 121.872 119.914 0.164 0.000 2.221 50 V HA -0.194 3.926 4.120 -0.001 0.000 0.242 50 V C 0.718 176.898 176.094 0.143 0.000 1.041 50 V CA 1.592 63.953 62.300 0.101 0.000 0.995 50 V CB -0.417 31.227 31.823 -0.299 0.000 0.635 50 V HN 0.508 nan 8.190 nan 0.000 0.448 51 N N 0.263 118.987 118.700 0.041 0.000 2.703 51 N HA 0.251 4.991 4.740 -0.001 0.000 0.283 51 N C -2.814 172.714 175.510 0.031 0.000 1.851 51 N CA -0.760 52.324 53.050 0.056 0.000 0.826 51 N CB 1.219 39.731 38.487 0.043 0.000 1.239 51 N HN 0.380 nan 8.380 nan 0.000 0.495 52 P HA 0.066 nan 4.420 nan 0.000 0.268 52 P C 0.822 178.138 177.300 0.026 0.000 1.204 52 P CA -0.032 63.115 63.100 0.078 0.000 0.768 52 P CB 1.383 33.212 31.700 0.214 0.000 0.842 53 A N 4.382 127.209 122.820 0.011 0.000 1.892 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 53 A C 1.498 179.076 177.584 -0.010 0.000 1.188 53 A CA 2.324 54.362 52.037 0.001 0.000 0.631 53 A CB -1.340 17.660 19.000 -0.000 0.000 0.822 53 A HN 0.641 nan 8.150 nan 0.000 0.447 54 D N -2.515 117.872 120.400 -0.023 0.000 2.349 54 D HA 0.309 4.948 4.640 -0.001 0.000 0.224 54 D C 1.198 177.441 176.300 -0.096 0.000 1.029 54 D CA 1.047 55.014 54.000 -0.054 0.000 0.879 54 D CB -0.493 40.270 40.800 -0.063 0.000 0.906 54 D HN 0.816 nan 8.370 nan 0.000 0.528 55 G N 0.043 108.791 108.800 -0.087 0.000 2.284 55 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.261 55 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.261 55 G C 0.203 174.936 174.900 -0.279 0.000 0.997 55 G CA 0.085 45.118 45.100 -0.111 0.000 0.621 55 G HN 0.437 nan 8.290 nan 0.000 0.534 56 N N 0.746 119.147 118.700 -0.498 0.000 2.412 56 N HA 0.264 5.003 4.740 -0.001 0.000 0.258 56 N C 0.732 175.407 175.510 -1.392 0.000 1.236 56 N CA 1.060 53.391 53.050 -1.199 0.000 0.882 56 N CB -0.003 37.655 38.487 -1.381 0.000 1.066 56 N HN 0.502 nan 8.380 nan 0.000 0.465 57 Y N -2.819 116.631 120.300 -1.416 0.000 4.841 57 Y HA -0.326 4.224 4.550 -0.001 0.000 0.242 57 Y C 0.910 176.529 175.900 -0.469 0.000 1.002 57 Y CA 0.374 57.831 58.100 -1.072 0.000 2.011 57 Y CB -2.680 34.825 38.460 -1.592 0.000 1.554 57 Y HN 0.678 nan 8.280 nan 0.000 0.618 58 N N -0.652 117.954 118.700 -0.156 0.000 2.364 58 N HA 0.337 5.077 4.740 -0.001 0.000 0.264 58 N C 1.080 176.649 175.510 0.099 0.000 1.263 58 N CA -0.297 52.779 53.050 0.043 0.000 0.959 58 N CB 0.762 39.282 38.487 0.054 0.000 1.204 58 N HN 0.070 nan 8.380 nan 0.000 0.550 59 L N 0.416 121.726 121.223 0.145 0.000 2.042 59 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 59 L C 1.588 178.512 176.870 0.090 0.000 1.076 59 L CA 1.854 56.773 54.840 0.131 0.000 0.749 59 L CB -0.932 41.216 42.059 0.148 0.000 0.893 59 L HN 0.624 nan 8.230 nan 0.000 0.432 60 D N -1.758 118.690 120.400 0.081 0.000 2.117 60 D HA -0.264 4.376 4.640 -0.001 0.000 0.197 60 D C 2.012 178.333 176.300 0.035 0.000 0.987 60 D CA 1.538 55.566 54.000 0.047 0.000 0.829 60 D CB -0.314 40.509 40.800 0.038 0.000 0.961 60 D HN 0.470 nan 8.370 nan 0.000 0.460 61 Y N 1.977 122.224 120.300 -0.089 0.000 2.128 61 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 61 Y C 1.942 177.758 175.900 -0.140 0.000 1.154 61 Y CA 1.571 59.583 58.100 -0.147 0.000 1.149 61 Y CB -0.240 38.089 38.460 -0.218 0.000 0.976 61 Y HN -0.076 nan 8.280 nan 0.000 0.505 62 N N 0.314 119.093 118.700 0.133 0.000 2.188 62 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 62 N C 1.934 177.434 175.510 -0.016 0.000 1.018 62 N CA 1.704 54.783 53.050 0.048 0.000 0.858 62 N CB -0.185 38.333 38.487 0.051 0.000 0.989 62 N HN 0.441 nan 8.380 nan 0.000 0.426 63 I N 1.243 121.808 120.570 -0.008 0.000 2.315 63 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 63 I C 2.410 178.503 176.117 -0.041 0.000 1.117 63 I CA 0.621 61.916 61.300 -0.010 0.000 1.404 63 I CB -0.218 37.784 38.000 0.003 0.000 1.071 63 I HN 0.044 nan 8.210 nan 0.000 0.419 64 A N 1.629 124.391 122.820 -0.097 0.000 1.877 64 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 64 A C 2.282 179.780 177.584 -0.143 0.000 1.186 64 A CA 1.994 53.950 52.037 -0.136 0.000 0.620 64 A CB -0.881 17.991 19.000 -0.213 0.000 0.822 64 A HN 0.591 nan 8.150 nan 0.000 0.443 65 I N -3.225 117.211 120.570 -0.223 0.000 2.617 65 I HA 0.104 4.274 4.170 -0.001 0.000 0.256 65 I C 2.320 178.531 176.117 0.157 0.000 1.167 65 I CA 1.110 62.319 61.300 -0.152 0.000 1.469 65 I CB -0.436 37.255 38.000 -0.515 0.000 1.098 65 I HN 0.170 nan 8.210 nan 0.000 0.436 66 A N 2.244 125.120 122.820 0.093 0.000 1.933 66 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 66 A C 2.390 180.029 177.584 0.091 0.000 1.175 66 A CA 1.609 53.722 52.037 0.127 0.000 0.628 66 A CB -0.489 18.551 19.000 0.067 0.000 0.814 66 A HN 0.460 nan 8.150 nan 0.000 0.444 67 K N -0.594 119.837 120.400 0.052 0.000 2.097 67 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 67 K C 2.264 178.894 176.600 0.051 0.000 1.049 67 K CA 1.381 57.689 56.287 0.035 0.000 0.933 67 K CB -0.164 32.342 32.500 0.011 0.000 0.717 67 K HN 0.396 nan 8.250 nan 0.000 0.442 68 R N 0.418 120.971 120.500 0.088 0.000 2.075 68 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 68 R C 2.407 178.775 176.300 0.114 0.000 1.126 68 R CA 1.151 57.323 56.100 0.120 0.000 0.963 68 R CB -0.294 30.120 30.300 0.190 0.000 0.858 68 R HN 0.171 nan 8.270 nan 0.000 0.435 69 A N 1.580 124.484 122.820 0.141 0.000 1.877 69 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 69 A C 2.057 179.613 177.584 -0.047 0.000 1.186 69 A CA 1.568 53.572 52.037 -0.056 0.000 0.620 69 A CB -0.420 18.538 19.000 -0.071 0.000 0.822 69 A HN 0.237 nan 8.150 nan 0.000 0.443 70 K N -0.235 120.166 120.400 0.003 0.000 2.063 70 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 70 K C 2.030 178.626 176.600 -0.007 0.000 1.048 70 K CA 1.380 57.666 56.287 -0.001 0.000 0.928 70 K CB -0.347 32.162 32.500 0.015 0.000 0.713 70 K HN 0.363 nan 8.250 nan 0.000 0.442 71 A N 0.488 123.310 122.820 0.003 0.000 2.067 71 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 71 A C 2.004 179.582 177.584 -0.011 0.000 1.158 71 A CA 1.561 53.598 52.037 0.001 0.000 0.661 71 A CB -0.404 18.603 19.000 0.012 0.000 0.801 71 A HN 0.461 nan 8.150 nan 0.000 0.452 72 A N -1.840 120.963 122.820 -0.029 0.000 2.275 72 A HA 0.445 4.764 4.320 -0.001 0.000 0.212 72 A C 1.626 179.175 177.584 -0.059 0.000 1.201 72 A CA 1.004 53.012 52.037 -0.049 0.000 0.843 72 A CB -0.794 18.155 19.000 -0.084 0.000 0.873 72 A HN 1.795 nan 8.150 nan 0.000 0.492 73 G N -0.874 107.898 108.800 -0.047 0.000 2.143 73 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.248 73 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.248 73 G C -0.043 174.824 174.900 -0.056 0.000 0.991 73 G CA 0.370 45.445 45.100 -0.042 0.000 0.689 73 G HN 0.457 nan 8.290 nan 0.000 0.522 74 L N 0.548 121.722 121.223 -0.081 0.000 2.325 74 L HA 0.694 5.034 4.340 -0.001 0.000 0.279 74 L C 1.308 178.150 176.870 -0.046 0.000 1.054 74 L CA -0.529 54.251 54.840 -0.100 0.000 0.804 74 L CB 1.467 43.398 42.059 -0.212 0.000 1.200 74 L HN 0.182 nan 8.230 nan 0.000 0.436 75 G N 1.683 110.485 108.800 0.003 0.000 2.572 75 G HA2 0.489 4.448 3.960 -0.001 0.000 0.261 75 G HA3 0.489 4.448 3.960 -0.001 0.000 0.261 75 G C -0.693 174.249 174.900 0.070 0.000 1.197 75 G CA -0.317 44.820 45.100 0.062 0.000 0.870 75 G HN 0.318 nan 8.290 nan 0.000 0.548 76 V N 1.286 121.254 119.914 0.089 0.000 2.540 76 V HA 0.312 4.431 4.120 -0.001 0.000 0.302 76 V C -1.174 175.001 176.094 0.136 0.000 1.035 76 V CA -0.884 61.476 62.300 0.099 0.000 0.873 76 V CB 1.604 33.470 31.823 0.072 0.000 0.992 76 V HN 0.673 nan 8.190 nan 0.000 0.428 77 Y N 6.072 126.351 120.300 -0.035 0.000 2.402 77 Y HA 0.558 5.108 4.550 -0.001 0.000 0.332 77 Y C -0.644 175.161 175.900 -0.158 0.000 0.960 77 Y CA -2.152 55.863 58.100 -0.141 0.000 1.228 77 Y CB 0.911 39.204 38.460 -0.278 0.000 1.120 77 Y HN 0.423 nan 8.280 nan 0.000 0.491 78 I N 5.993 126.651 120.570 0.146 0.000 2.371 78 I HA 0.098 4.268 4.170 -0.001 0.000 0.290 78 I C -0.124 175.918 176.117 -0.124 0.000 1.028 78 I CA -0.101 61.118 61.300 -0.135 0.000 1.345 78 I CB 1.010 38.796 38.000 -0.357 0.000 1.407 78 I HN 0.576 nan 8.210 nan 0.000 0.501 79 D N 7.389 127.664 120.400 -0.208 0.000 2.472 79 D HA 0.247 4.887 4.640 -0.001 0.000 0.234 79 D C -0.756 175.537 176.300 -0.011 0.000 1.088 79 D CA -0.414 53.558 54.000 -0.047 0.000 0.882 79 D CB 0.199 40.969 40.800 -0.049 0.000 1.037 79 D HN 0.010 nan 8.370 nan 0.000 0.520 80 F N 2.477 122.427 119.950 0.000 0.000 2.506 80 F HA 0.167 4.694 4.527 -0.000 0.000 0.371 80 F C 1.908 177.603 175.800 -0.175 0.000 1.078 80 F CA -0.005 57.883 58.000 -0.187 0.000 1.195 80 F CB 0.771 39.367 39.000 -0.674 0.000 1.099 80 F HN 0.513 nan 8.300 nan 0.000 0.548 81 H N 3.049 122.151 119.070 0.053 0.000 2.551 81 H HA -0.039 4.517 4.556 -0.001 0.000 0.266 81 H C -0.008 175.316 175.328 -0.006 0.000 0.964 81 H CA 0.124 56.192 56.048 0.033 0.000 1.180 81 H CB 0.161 29.994 29.762 0.118 0.000 1.408 81 H HN 0.551 nan 8.280 nan 0.000 0.563 82 Y N 0.983 121.378 120.300 0.159 0.000 3.037 82 Y HA -0.248 4.302 4.550 -0.001 0.000 0.204 82 Y C 0.322 176.008 175.900 -0.356 0.000 1.275 82 Y CA 0.664 58.676 58.100 -0.145 0.000 1.066 82 Y CB -1.995 36.442 38.460 -0.038 0.000 1.305 82 Y HN 0.092 nan 8.280 nan 0.000 0.499 83 S N -1.328 114.226 115.700 -0.244 0.000 2.611 83 S HA 0.501 4.971 4.470 -0.001 0.000 0.268 83 S C 0.204 174.539 174.600 -0.441 0.000 1.156 83 S CA -0.563 57.398 58.200 -0.398 0.000 0.817 83 S CB 1.272 64.256 63.200 -0.360 0.000 1.122 83 S HN 0.103 nan 8.310 nan 0.000 0.466 84 D N 1.126 121.249 120.400 -0.462 0.000 2.349 84 D HA 0.213 4.853 4.640 -0.001 0.000 0.215 84 D C 0.616 176.506 176.300 -0.683 0.000 1.016 84 D CA 0.712 54.486 54.000 -0.377 0.000 0.870 84 D CB 0.730 41.374 40.800 -0.260 0.000 0.917 84 D HN 0.429 nan 8.370 nan 0.000 0.524 85 T N -1.709 112.194 114.554 -1.084 0.000 2.647 85 T HA 0.288 4.637 4.350 -0.001 0.000 0.295 85 T C -1.405 172.332 174.700 -1.605 0.000 1.126 85 T CA -0.802 60.244 62.100 -1.757 0.000 1.040 85 T CB 0.219 68.614 68.868 -0.788 0.000 1.472 85 T HN -0.089 nan 8.240 nan 0.000 0.500 86 W N 1.850 122.556 121.300 -0.991 0.000 2.435 86 W HA 0.415 5.075 4.660 -0.001 0.000 0.337 86 W C 0.531 176.948 176.519 -0.170 0.000 1.300 86 W CA -0.150 57.069 57.345 -0.209 0.000 1.298 86 W CB -0.111 29.319 29.460 -0.049 0.000 1.217 86 W HN 0.688 nan 8.180 nan 0.000 0.565 87 A N 3.952 126.930 122.820 0.263 0.000 2.303 87 A HA 0.705 5.025 4.320 -0.001 0.000 0.320 87 A C -0.690 176.817 177.584 -0.128 0.000 1.192 87 A CA -0.594 51.397 52.037 -0.077 0.000 0.821 87 A CB 0.701 19.582 19.000 -0.198 0.000 1.188 87 A HN 0.629 nan 8.150 nan 0.000 0.492 88 D N 1.395 121.713 120.400 -0.137 0.000 2.759 88 D HA 0.498 5.138 4.640 -0.001 0.000 0.321 88 D C -2.735 173.491 176.300 -0.124 0.000 1.267 88 D CA -1.270 52.653 54.000 -0.129 0.000 0.933 88 D CB 0.367 41.129 40.800 -0.064 0.000 1.431 88 D HN 0.048 nan 8.370 nan 0.000 0.504 89 P HA 0.032 nan 4.420 nan 0.000 0.223 89 P C 0.632 178.021 177.300 0.149 0.000 1.144 89 P CA 1.796 64.914 63.100 0.030 0.000 0.783 89 P CB 0.116 31.815 31.700 -0.002 0.000 0.771 90 A N -2.291 120.562 122.820 0.054 0.000 2.390 90 A HA 0.169 4.489 4.320 -0.001 0.000 0.232 90 A C -0.214 177.084 177.584 -0.477 0.000 1.233 90 A CA 0.242 52.262 52.037 -0.029 0.000 0.907 90 A CB -0.474 18.446 19.000 -0.134 0.000 0.967 90 A HN 0.196 nan 8.150 nan 0.000 0.512 91 H N -0.617 118.247 119.070 -0.343 0.000 3.096 91 H HA 0.475 5.030 4.556 -0.001 0.000 0.335 91 H C -1.042 173.779 175.328 -0.845 0.000 0.990 91 H CA -0.445 55.280 56.048 -0.539 0.000 1.393 91 H CB 1.014 30.635 29.762 -0.235 0.000 1.742 91 H HN 0.062 nan 8.280 nan 0.000 0.501 92 Q N 2.612 121.671 119.800 -1.236 0.000 3.048 92 Q HA 0.188 4.528 4.340 -0.001 0.000 0.337 92 Q C -0.568 175.056 176.000 -0.626 0.000 0.845 92 Q CA -0.291 54.905 55.803 -1.013 0.000 0.942 92 Q CB 1.238 29.051 28.738 -1.541 0.000 1.454 92 Q HN 0.656 nan 8.270 nan 0.000 0.392 93 T N 1.520 115.851 114.554 -0.372 0.000 2.853 93 T HA 0.136 4.486 4.350 -0.001 0.000 0.298 93 T C 0.637 175.200 174.700 -0.228 0.000 0.978 93 T CA -0.141 61.833 62.100 -0.211 0.000 1.152 93 T CB 0.216 68.985 68.868 -0.165 0.000 0.914 93 T HN 0.317 nan 8.240 nan 0.000 0.539 94 M N 5.925 125.438 119.600 -0.146 0.000 2.261 94 M HA 0.146 4.625 4.480 -0.001 0.000 0.350 94 M C -2.311 173.803 176.300 -0.310 0.000 1.343 94 M CA -1.503 53.693 55.300 -0.173 0.000 1.003 94 M CB 0.013 32.594 32.600 -0.032 0.000 1.848 94 M HN 0.251 nan 8.290 nan 0.000 0.456 95 P HA 0.170 nan 4.420 nan 0.000 0.268 95 P C -1.326 175.721 177.300 -0.422 0.000 1.205 95 P CA -0.123 62.522 63.100 -0.759 0.000 0.771 95 P CB 0.465 31.137 31.700 -1.713 0.000 0.858 96 A N 2.934 125.614 122.820 -0.233 0.000 2.540 96 A HA 0.417 4.737 4.320 -0.001 0.000 0.239 96 A C 1.576 179.196 177.584 0.061 0.000 1.061 96 A CA 0.831 52.830 52.037 -0.063 0.000 0.758 96 A CB -1.286 17.690 19.000 -0.040 0.000 0.991 96 A HN 0.866 nan 8.150 nan 0.000 0.502 97 G N 0.518 109.393 108.800 0.125 0.000 2.225 97 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 97 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 97 G C -0.047 175.049 174.900 0.327 0.000 0.988 97 G CA 0.331 45.553 45.100 0.204 0.000 0.625 97 G HN 0.762 nan 8.290 nan 0.000 0.527 98 W N 3.039 124.336 121.300 -0.005 0.000 2.261 98 W HA 0.578 5.238 4.660 -0.001 0.000 0.323 98 W C -1.215 175.307 176.519 0.006 0.000 1.243 98 W CA -2.112 55.231 57.345 -0.003 0.000 1.210 98 W CB 0.161 29.604 29.460 -0.029 0.000 1.149 98 W HN 0.061 nan 8.180 nan 0.000 0.562 99 P HA 0.140 nan 4.420 nan 0.000 0.274 99 P C 0.099 177.470 177.300 0.119 0.000 1.231 99 P CA -0.079 63.086 63.100 0.108 0.000 0.790 99 P CB 1.605 33.339 31.700 0.056 0.000 0.951 100 S N -0.481 115.271 115.700 0.087 0.000 2.456 100 S HA -0.027 4.442 4.470 -0.001 0.000 0.224 100 S C 0.696 175.330 174.600 0.057 0.000 1.035 100 S CA 0.150 58.396 58.200 0.077 0.000 0.940 100 S CB -0.363 62.872 63.200 0.059 0.000 0.799 100 S HN 0.692 nan 8.310 nan 0.000 0.508 101 D N 1.856 122.284 120.400 0.048 0.000 2.424 101 D HA -0.002 4.638 4.640 -0.001 0.000 0.244 101 D C 1.182 177.506 176.300 0.039 0.000 1.134 101 D CA -0.279 53.743 54.000 0.036 0.000 0.881 101 D CB 1.004 41.824 40.800 0.034 0.000 1.191 101 D HN 0.023 nan 8.370 nan 0.000 0.445 102 I N 2.178 122.763 120.570 0.025 0.000 2.151 102 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 102 I C 1.317 177.444 176.117 0.017 0.000 1.080 102 I CA 1.776 63.085 61.300 0.014 0.000 1.339 102 I CB -0.366 37.632 38.000 -0.004 0.000 1.039 102 I HN 0.366 nan 8.210 nan 0.000 0.409 103 D N 0.541 120.967 120.400 0.042 0.000 2.087 103 D HA -0.188 4.451 4.640 -0.001 0.000 0.192 103 D C 2.009 178.425 176.300 0.193 0.000 0.993 103 D CA 1.545 55.604 54.000 0.097 0.000 0.828 103 D CB -0.472 40.400 40.800 0.119 0.000 0.968 103 D HN 0.401 nan 8.370 nan 0.000 0.448 104 N N 0.047 118.841 118.700 0.156 0.000 2.270 104 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 104 N C 1.844 177.415 175.510 0.102 0.000 1.016 104 N CA 0.219 53.367 53.050 0.164 0.000 0.870 104 N CB -0.197 38.338 38.487 0.079 0.000 0.979 104 N HN 0.144 nan 8.380 nan 0.000 0.431 105 L N 1.296 122.551 121.223 0.053 0.000 2.056 105 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 105 L C 2.073 178.923 176.870 -0.033 0.000 1.078 105 L CA 1.524 56.374 54.840 0.017 0.000 0.749 105 L CB -0.802 41.292 42.059 0.060 0.000 0.901 105 L HN -0.040 nan 8.230 nan 0.000 0.433 106 S N -1.132 114.538 115.700 -0.051 0.000 2.368 106 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 106 S C 1.586 176.076 174.600 -0.184 0.000 1.030 106 S CA 1.771 59.881 58.200 -0.151 0.000 0.999 106 S CB -0.643 62.406 63.200 -0.251 0.000 0.844 106 S HN 0.633 nan 8.310 nan 0.000 0.459 107 W N 1.689 122.957 121.300 -0.053 0.000 2.388 107 W HA 0.032 4.692 4.660 -0.001 0.000 0.294 107 W C 2.537 179.018 176.519 -0.063 0.000 1.212 107 W CA 0.399 57.719 57.345 -0.042 0.000 1.271 107 W CB -0.069 29.352 29.460 -0.065 0.000 1.126 107 W HN 0.065 nan 8.180 nan 0.000 0.535 108 K N 0.639 121.048 120.400 0.015 0.000 2.026 108 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 108 K C 1.940 178.285 176.600 -0.425 0.000 1.048 108 K CA 1.208 57.305 56.287 -0.316 0.000 0.929 108 K CB -1.095 31.026 32.500 -0.631 0.000 0.713 108 K HN 0.156 nan 8.250 nan 0.000 0.439 109 L N 0.485 121.508 121.223 -0.334 0.000 2.046 109 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 109 L C 2.303 179.150 176.870 -0.039 0.000 1.077 109 L CA 1.769 56.475 54.840 -0.225 0.000 0.747 109 L CB -0.892 41.060 42.059 -0.178 0.000 0.896 109 L HN 0.287 nan 8.230 nan 0.000 0.432 110 Y N 0.205 120.446 120.300 -0.099 0.000 2.163 110 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 110 Y C 2.379 178.296 175.900 0.028 0.000 1.136 110 Y CA 2.049 60.133 58.100 -0.027 0.000 1.147 110 Y CB -0.313 38.120 38.460 -0.044 0.000 0.987 110 Y HN 0.316 nan 8.280 nan 0.000 0.509 111 N N -0.262 118.536 118.700 0.163 0.000 2.069 111 N HA -0.261 4.479 4.740 -0.001 0.000 0.191 111 N C 1.731 177.220 175.510 -0.035 0.000 1.031 111 N CA 1.871 54.958 53.050 0.062 0.000 0.852 111 N CB -1.207 37.343 38.487 0.104 0.000 1.018 111 N HN 0.600 nan 8.380 nan 0.000 0.423 112 Y N 1.774 121.998 120.300 -0.127 0.000 2.128 112 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 112 Y C 2.254 178.119 175.900 -0.058 0.000 1.154 112 Y CA 1.939 60.016 58.100 -0.038 0.000 1.149 112 Y CB -0.753 37.746 38.460 0.064 0.000 0.976 112 Y HN -0.006 nan 8.280 nan 0.000 0.505 113 T N 1.430 115.870 114.554 -0.190 0.000 2.708 113 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 113 T C 1.787 176.310 174.700 -0.296 0.000 1.037 113 T CA 1.483 63.375 62.100 -0.346 0.000 1.146 113 T CB -0.704 68.081 68.868 -0.139 0.000 0.865 113 T HN 0.341 nan 8.240 nan 0.000 0.435 114 L N 1.804 122.832 121.223 -0.325 0.000 2.012 114 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 114 L C 2.075 178.842 176.870 -0.172 0.000 1.073 114 L CA 2.104 56.769 54.840 -0.292 0.000 0.748 114 L CB -0.923 40.864 42.059 -0.452 0.000 0.891 114 L HN 0.194 nan 8.230 nan 0.000 0.431 115 D N -0.688 119.611 120.400 -0.168 0.000 2.104 115 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 115 D C 2.106 178.341 176.300 -0.108 0.000 0.994 115 D CA 1.647 55.583 54.000 -0.107 0.000 0.830 115 D CB -0.118 40.635 40.800 -0.077 0.000 0.959 115 D HN 0.466 nan 8.370 nan 0.000 0.452 116 A N 0.473 123.168 122.820 -0.208 0.000 1.908 116 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 116 A C 2.408 180.007 177.584 0.026 0.000 1.181 116 A CA 2.378 54.352 52.037 -0.105 0.000 0.627 116 A CB -1.222 17.668 19.000 -0.183 0.000 0.818 116 A HN 0.361 nan 8.150 nan 0.000 0.445 117 A N 0.224 123.057 122.820 0.021 0.000 1.902 117 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 117 A C 1.935 179.532 177.584 0.023 0.000 1.181 117 A CA 1.849 53.919 52.037 0.054 0.000 0.623 117 A CB -0.640 18.379 19.000 0.031 0.000 0.818 117 A HN 0.555 nan 8.150 nan 0.000 0.443 118 N N -0.001 118.697 118.700 -0.003 0.000 2.188 118 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 118 N C 1.592 177.109 175.510 0.011 0.000 1.018 118 N CA 1.444 54.496 53.050 0.003 0.000 0.858 118 N CB -0.325 38.160 38.487 -0.004 0.000 0.989 118 N HN 0.570 nan 8.380 nan 0.000 0.426 119 K N 0.585 120.992 120.400 0.011 0.000 2.148 119 K HA 0.021 4.340 4.320 -0.001 0.000 0.204 119 K C 2.074 178.689 176.600 0.025 0.000 1.050 119 K CA 0.563 56.861 56.287 0.019 0.000 0.942 119 K CB -0.075 32.438 32.500 0.022 0.000 0.724 119 K HN 0.120 nan 8.250 nan 0.000 0.446 120 L N 0.730 121.972 121.223 0.032 0.000 2.027 120 L HA -0.221 4.119 4.340 -0.001 0.000 0.206 120 L C 2.753 179.639 176.870 0.026 0.000 1.074 120 L CA 1.121 55.980 54.840 0.032 0.000 0.745 120 L CB -0.364 41.720 42.059 0.041 0.000 0.898 120 L HN 0.166 nan 8.230 nan 0.000 0.433 121 Q N 0.604 120.418 119.800 0.025 0.000 2.061 121 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 121 Q C 1.891 177.902 176.000 0.019 0.000 0.984 121 Q CA 1.909 57.724 55.803 0.021 0.000 0.846 121 Q CB -0.284 28.466 28.738 0.020 0.000 0.902 121 Q HN 0.379 nan 8.270 nan 0.000 0.421 122 N N -0.327 118.383 118.700 0.018 0.000 2.364 122 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 122 N C 0.853 176.372 175.510 0.015 0.000 1.022 122 N CA 1.232 54.291 53.050 0.016 0.000 0.883 122 N CB -0.175 38.322 38.487 0.015 0.000 0.965 122 N HN 0.411 nan 8.380 nan 0.000 0.438 123 A N -0.105 122.724 122.820 0.016 0.000 2.307 123 A HA 0.421 4.740 4.320 -0.001 0.000 0.218 123 A C 1.418 179.010 177.584 0.014 0.000 1.228 123 A CA 0.579 52.624 52.037 0.013 0.000 0.857 123 A CB -0.205 18.803 19.000 0.014 0.000 0.897 123 A HN 0.269 nan 8.150 nan 0.000 0.495 124 G N -0.607 108.202 108.800 0.015 0.000 2.143 124 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.248 124 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.248 124 G C -0.108 174.802 174.900 0.018 0.000 0.991 124 G CA 0.280 45.389 45.100 0.015 0.000 0.689 124 G HN 0.352 nan 8.290 nan 0.000 0.522 125 I N 0.607 121.189 120.570 0.020 0.000 2.328 125 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 125 I C -0.012 176.120 176.117 0.025 0.000 1.012 125 I CA -0.675 60.640 61.300 0.024 0.000 1.195 125 I CB 1.323 39.338 38.000 0.025 0.000 1.350 125 I HN 0.064 nan 8.210 nan 0.000 0.464 126 Q N 7.772 127.588 119.800 0.026 0.000 2.508 126 Q HA 0.362 4.702 4.340 -0.001 0.000 0.247 126 Q C -2.258 173.761 176.000 0.032 0.000 1.047 126 Q CA -1.507 54.313 55.803 0.028 0.000 0.783 126 Q CB 1.143 29.896 28.738 0.026 0.000 1.172 126 Q HN 0.394 nan 8.270 nan 0.000 0.515 127 P HA -0.061 nan 4.420 nan 0.000 0.267 127 P C 0.405 177.723 177.300 0.031 0.000 1.200 127 P CA 0.108 63.227 63.100 0.032 0.000 0.772 127 P CB 1.174 32.883 31.700 0.014 0.000 0.855 128 T N -0.357 114.224 114.554 0.045 0.000 3.043 128 T HA 0.169 4.519 4.350 -0.001 0.000 0.263 128 T C 0.937 175.610 174.700 -0.045 0.000 1.094 128 T CA 0.541 62.674 62.100 0.055 0.000 1.127 128 T CB -0.148 68.822 68.868 0.171 0.000 0.905 128 T HN 0.358 nan 8.240 nan 0.000 0.490 129 I N 0.677 121.174 120.570 -0.122 0.000 2.722 129 I HA 0.551 4.720 4.170 -0.001 0.000 0.295 129 I C -1.521 174.487 176.117 -0.182 0.000 1.161 129 I CA -1.429 59.697 61.300 -0.290 0.000 1.032 129 I CB 3.023 40.576 38.000 -0.744 0.000 1.244 129 I HN -0.180 nan 8.210 nan 0.000 0.421 130 V N 3.524 123.354 119.914 -0.141 0.000 2.569 130 V HA 0.356 4.476 4.120 -0.001 0.000 0.301 130 V C -0.224 175.890 176.094 0.032 0.000 1.044 130 V CA -0.596 61.697 62.300 -0.011 0.000 0.874 130 V CB 2.110 33.983 31.823 0.084 0.000 1.002 130 V HN 0.849 nan 8.190 nan 0.000 0.424 131 S N 5.241 121.008 115.700 0.111 0.000 2.480 131 S HA 0.668 5.138 4.470 -0.001 0.000 0.286 131 S C -0.104 174.636 174.600 0.233 0.000 1.180 131 S CA -0.676 57.615 58.200 0.153 0.000 1.075 131 S CB 1.122 64.453 63.200 0.217 0.000 0.996 131 S HN 0.783 nan 8.310 nan 0.000 0.487 132 I N 0.923 121.646 120.570 0.254 0.000 2.206 132 I HA 0.709 4.879 4.170 -0.001 0.000 0.292 132 I C 0.598 176.929 176.117 0.357 0.000 1.156 132 I CA -0.236 61.301 61.300 0.396 0.000 1.356 132 I CB -1.068 37.174 38.000 0.404 0.000 1.494 132 I HN 1.073 nan 8.210 nan 0.000 0.601 133 G N 4.056 112.961 108.800 0.176 0.000 2.539 133 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 133 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 133 G C -1.731 173.174 174.900 0.009 0.000 1.258 133 G CA -0.949 44.227 45.100 0.127 0.000 0.846 133 G HN 0.820 nan 8.290 nan 0.000 0.647 134 N N 0.405 119.011 118.700 -0.155 0.000 2.399 134 N HA 0.513 5.253 4.740 -0.001 0.000 0.280 134 N C 0.299 175.546 175.510 -0.438 0.000 1.008 134 N CA -0.115 52.766 53.050 -0.283 0.000 0.894 134 N CB 0.897 38.961 38.487 -0.706 0.000 1.273 134 N HN 0.789 nan 8.380 nan 0.000 0.486 135 E N 2.452 122.178 120.200 -0.791 0.000 2.183 135 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 135 E C 0.070 176.430 176.600 -0.400 0.000 1.364 135 E CA 0.450 56.428 56.400 -0.704 0.000 0.700 135 E CB -1.263 28.132 29.700 -0.508 0.000 1.106 135 E HN 0.667 nan 8.360 nan 0.000 0.347 136 I N -2.087 118.258 120.570 -0.374 0.000 3.784 136 I HA 0.092 4.261 4.170 -0.001 0.000 0.314 136 I C 1.778 177.776 176.117 -0.198 0.000 1.401 136 I CA -0.136 61.052 61.300 -0.186 0.000 1.254 136 I CB -0.159 37.814 38.000 -0.045 0.000 1.165 136 I HN 0.091 nan 8.210 nan 0.000 0.420 137 R N 2.239 122.571 120.500 -0.281 0.000 2.152 137 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 137 R C 1.468 177.936 176.300 0.280 0.000 1.117 137 R CA 1.424 57.400 56.100 -0.207 0.000 0.981 137 R CB 0.167 30.381 30.300 -0.143 0.000 0.870 137 R HN 0.625 nan 8.270 nan 0.000 0.451 138 A N -0.058 122.934 122.820 0.287 0.000 2.574 138 A HA 0.435 4.755 4.320 -0.001 0.000 0.283 138 A C 0.394 178.245 177.584 0.446 0.000 1.270 138 A CA 0.325 52.584 52.037 0.369 0.000 0.945 138 A CB 0.333 19.573 19.000 0.400 0.000 1.127 138 A HN 0.532 nan 8.150 nan 0.000 0.522 139 G N -0.548 108.521 108.800 0.447 0.000 2.587 139 G HA2 0.119 4.079 3.960 -0.001 0.000 0.212 139 G HA3 0.119 4.079 3.960 -0.001 0.000 0.212 139 G C -0.495 174.623 174.900 0.363 0.000 1.327 139 G CA -0.222 45.125 45.100 0.412 0.000 0.898 139 G HN 1.680 nan 8.290 nan 0.000 0.551 140 L N -3.664 117.740 121.223 0.301 0.000 2.630 140 L HA 0.852 5.192 4.340 -0.001 0.000 0.258 140 L C 0.607 177.562 176.870 0.143 0.000 1.072 140 L CA -1.219 53.680 54.840 0.097 0.000 0.885 140 L CB 1.481 43.613 42.059 0.121 0.000 1.502 140 L HN 1.468 nan 8.230 nan 0.000 0.406 141 L N -0.199 121.025 121.223 0.002 0.000 3.895 141 L HA -0.216 4.123 4.340 -0.001 0.000 0.511 141 L C -0.813 176.183 176.870 0.209 0.000 1.222 141 L CA 0.487 55.361 54.840 0.057 0.000 0.739 141 L CB -1.389 40.727 42.059 0.095 0.000 1.425 141 L HN 0.478 nan 8.230 nan 0.000 0.817 142 W N 1.291 122.576 121.300 -0.024 0.000 2.158 142 W HA 0.229 4.889 4.660 -0.001 0.000 0.339 142 W C -0.911 175.591 176.519 -0.028 0.000 1.294 142 W CA -1.650 55.674 57.345 -0.035 0.000 1.231 142 W CB -0.566 28.866 29.460 -0.046 0.000 1.143 142 W HN 0.079 nan 8.180 nan 0.000 0.571 143 P HA -0.002 nan 4.420 nan 0.000 0.255 143 P C 1.285 178.592 177.300 0.012 0.000 1.248 143 P CA 0.765 63.890 63.100 0.040 0.000 0.807 143 P CB 0.253 31.927 31.700 -0.042 0.000 1.150 144 T N -0.464 114.130 114.554 0.066 0.000 2.665 144 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 144 T C 1.737 176.452 174.700 0.025 0.000 1.035 144 T CA 1.973 64.095 62.100 0.037 0.000 1.151 144 T CB -0.882 68.022 68.868 0.060 0.000 0.862 144 T HN 0.243 nan 8.240 nan 0.000 0.438 145 G N 0.861 109.719 108.800 0.098 0.000 3.707 145 G HA2 0.321 4.280 3.960 -0.001 0.000 0.286 145 G HA3 0.321 4.280 3.960 -0.001 0.000 0.286 145 G C 0.229 175.191 174.900 0.103 0.000 1.112 145 G CA -0.598 44.555 45.100 0.088 0.000 0.861 145 G HN 0.212 nan 8.290 nan 0.000 0.534 146 R N 1.649 122.129 120.500 -0.034 0.000 2.438 146 R HA 0.352 4.692 4.340 -0.001 0.000 0.287 146 R C 0.811 176.894 176.300 -0.361 0.000 1.077 146 R CA -0.191 55.723 56.100 -0.310 0.000 1.034 146 R CB 0.049 29.951 30.300 -0.664 0.000 0.993 146 R HN 0.099 nan 8.270 nan 0.000 0.459 147 T N 1.140 115.470 114.554 -0.373 0.000 2.926 147 T HA 0.097 4.447 4.350 -0.001 0.000 0.307 147 T C 0.112 174.525 174.700 -0.479 0.000 1.059 147 T CA -0.475 61.259 62.100 -0.611 0.000 1.122 147 T CB 0.628 69.240 68.868 -0.428 0.000 0.972 147 T HN 0.672 nan 8.240 nan 0.000 0.545 148 E N 1.299 121.180 120.200 -0.532 0.000 2.338 148 E HA 0.120 4.469 4.350 -0.001 0.000 0.231 148 E C -0.109 175.896 176.600 -0.992 0.000 1.231 148 E CA -0.172 55.605 56.400 -1.039 0.000 1.490 148 E CB -0.460 28.895 29.700 -0.575 0.000 1.360 148 E HN 0.634 nan 8.360 nan 0.000 0.435 149 N N 0.611 118.906 118.700 -0.675 0.000 3.193 149 N HA 0.001 4.740 4.740 -0.001 0.000 0.312 149 N C 0.140 175.441 175.510 -0.348 0.000 1.261 149 N CA -0.199 52.619 53.050 -0.387 0.000 1.208 149 N CB 0.156 38.497 38.487 -0.244 0.000 1.471 149 N HN 0.404 nan 8.380 nan 0.000 0.548 150 W N 0.778 121.957 121.300 -0.202 0.000 2.321 150 W HA -0.263 4.397 4.660 -0.000 0.000 0.306 150 W C 2.406 178.795 176.519 -0.217 0.000 1.217 150 W CA 0.591 57.768 57.345 -0.280 0.000 1.257 150 W CB -0.148 29.123 29.460 -0.314 0.000 1.145 150 W HN 0.374 nan 8.180 nan 0.000 0.509 151 A N 0.896 123.752 122.820 0.059 0.000 1.883 151 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 151 A C 1.820 179.389 177.584 -0.025 0.000 1.186 151 A CA 2.211 54.248 52.037 0.000 0.000 0.624 151 A CB -0.978 18.015 19.000 -0.012 0.000 0.822 151 A HN 0.308 nan 8.150 nan 0.000 0.444 152 N N 0.072 118.748 118.700 -0.040 0.000 2.142 152 N HA -0.074 4.666 4.740 -0.001 0.000 0.186 152 N C 1.607 177.103 175.510 -0.023 0.000 1.023 152 N CA 1.497 54.525 53.050 -0.037 0.000 0.852 152 N CB -0.488 37.972 38.487 -0.044 0.000 0.998 152 N HN 0.579 nan 8.380 nan 0.000 0.424 153 I N 0.828 121.378 120.570 -0.034 0.000 2.163 153 I HA -0.264 3.906 4.170 -0.001 0.000 0.243 153 I C 2.251 178.364 176.117 -0.006 0.000 1.085 153 I CA 1.185 62.479 61.300 -0.011 0.000 1.347 153 I CB -0.370 37.599 38.000 -0.051 0.000 1.044 153 I HN 0.080 nan 8.210 nan 0.000 0.408 154 A N 0.789 123.589 122.820 -0.035 0.000 1.902 154 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 154 A C 2.373 179.974 177.584 0.028 0.000 1.181 154 A CA 2.070 54.091 52.037 -0.027 0.000 0.623 154 A CB -0.630 18.335 19.000 -0.057 0.000 0.818 154 A HN 0.358 nan 8.150 nan 0.000 0.443 155 R N -0.244 120.258 120.500 0.003 0.000 2.081 155 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 155 R C 1.948 178.271 176.300 0.039 0.000 1.131 155 R CA 1.546 57.650 56.100 0.007 0.000 0.960 155 R CB -0.538 29.738 30.300 -0.040 0.000 0.856 155 R HN 0.494 nan 8.270 nan 0.000 0.436 156 L N 0.194 121.429 121.223 0.021 0.000 2.017 156 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 156 L C 2.368 179.268 176.870 0.051 0.000 1.073 156 L CA 1.271 56.118 54.840 0.013 0.000 0.745 156 L CB -0.443 41.624 42.059 0.014 0.000 0.894 156 L HN 0.266 nan 8.230 nan 0.000 0.432 157 L N -1.127 120.152 121.223 0.094 0.000 2.131 157 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 157 L C 2.639 179.618 176.870 0.182 0.000 1.092 157 L CA 1.080 56.000 54.840 0.133 0.000 0.759 157 L CB -0.699 41.437 42.059 0.128 0.000 0.903 157 L HN 0.336 nan 8.230 nan 0.000 0.435 158 H N -0.255 118.883 119.070 0.115 0.000 2.353 158 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 158 H C 2.401 177.890 175.328 0.270 0.000 1.090 158 H CA 1.833 58.007 56.048 0.209 0.000 1.327 158 H CB 0.147 29.985 29.762 0.126 0.000 1.383 158 H HN 0.116 nan 8.280 nan 0.000 0.508 159 S N -0.077 115.696 115.700 0.122 0.000 2.368 159 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 159 S C 2.400 177.101 174.600 0.169 0.000 1.029 159 S CA 0.842 59.090 58.200 0.079 0.000 0.988 159 S CB -0.545 62.635 63.200 -0.034 0.000 0.838 159 S HN 0.666 nan 8.310 nan 0.000 0.462 160 A N 1.711 124.588 122.820 0.095 0.000 1.877 160 A HA 0.097 4.417 4.320 -0.001 0.000 0.216 160 A C 2.375 180.027 177.584 0.113 0.000 1.186 160 A CA 1.740 53.832 52.037 0.092 0.000 0.620 160 A CB -1.182 17.887 19.000 0.115 0.000 0.822 160 A HN 0.510 nan 8.150 nan 0.000 0.443 161 A N -1.482 121.397 122.820 0.098 0.000 1.883 161 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 161 A C 1.926 179.412 177.584 -0.163 0.000 1.186 161 A CA 1.490 53.519 52.037 -0.013 0.000 0.624 161 A CB -0.921 18.067 19.000 -0.021 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.209 121.074 121.300 -0.029 0.000 2.595 162 W HA 0.170 4.830 4.660 -0.000 0.000 0.257 162 W C 2.341 178.919 176.519 0.098 0.000 1.267 162 W CA 0.638 58.002 57.345 0.031 0.000 1.300 162 W CB -0.290 29.144 29.460 -0.043 0.000 1.120 162 W HN 0.384 nan 8.180 nan 0.000 0.618 163 G N 0.154 109.016 108.800 0.104 0.000 2.422 163 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 163 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 163 G C 1.371 176.176 174.900 -0.158 0.000 1.140 163 G CA 0.899 45.805 45.100 -0.323 0.000 0.775 163 G HN 0.053 nan 8.290 nan 0.000 0.545 164 I N 0.775 121.309 120.570 -0.060 0.000 2.277 164 I HA -0.003 4.167 4.170 -0.001 0.000 0.243 164 I C 2.527 178.605 176.117 -0.064 0.000 1.094 164 I CA 1.020 62.299 61.300 -0.035 0.000 1.393 164 I CB -0.954 37.046 38.000 0.000 0.000 1.078 164 I HN 0.168 nan 8.210 nan 0.000 0.417 165 K N 0.638 120.949 120.400 -0.148 0.000 2.152 165 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 165 K C 1.142 177.744 176.600 0.004 0.000 1.048 165 K CA 1.307 57.476 56.287 -0.197 0.000 0.933 165 K CB -0.061 32.042 32.500 -0.660 0.000 0.721 165 K HN 0.279 nan 8.250 nan 0.000 0.447 166 D N 0.499 120.968 120.400 0.116 0.000 2.340 166 D HA -0.024 4.616 4.640 -0.001 0.000 0.220 166 D C 0.658 177.008 176.300 0.082 0.000 1.039 166 D CA 0.261 54.370 54.000 0.182 0.000 0.866 166 D CB 0.156 41.154 40.800 0.330 0.000 0.913 166 D HN 0.151 nan 8.370 nan 0.000 0.523 167 S N -0.295 115.418 115.700 0.022 0.000 2.634 167 S HA 0.164 4.634 4.470 -0.001 0.000 0.261 167 S C 1.344 175.957 174.600 0.022 0.000 1.271 167 S CA -0.277 57.926 58.200 0.005 0.000 0.985 167 S CB 1.436 64.627 63.200 -0.014 0.000 0.968 167 S HN 0.046 nan 8.310 nan 0.000 0.568 168 S N -0.105 115.606 115.700 0.019 0.000 2.593 168 S HA 0.210 4.679 4.470 -0.001 0.000 0.217 168 S C 0.518 175.130 174.600 0.020 0.000 0.966 168 S CA -0.509 57.705 58.200 0.023 0.000 0.914 168 S CB -0.878 62.335 63.200 0.022 0.000 0.776 168 S HN 0.606 nan 8.310 nan 0.000 0.523 169 L N 2.693 123.927 121.223 0.018 0.000 2.584 169 L HA 0.180 4.520 4.340 -0.001 0.000 0.272 169 L C 0.372 177.253 176.870 0.017 0.000 1.195 169 L CA 0.158 55.009 54.840 0.019 0.000 0.920 169 L CB 0.519 42.591 42.059 0.021 0.000 1.173 169 L HN 0.262 nan 8.230 nan 0.000 0.489 170 S N 5.350 121.061 115.700 0.018 0.000 2.750 170 S HA 0.514 4.984 4.470 -0.001 0.000 0.276 170 S C -2.348 172.263 174.600 0.018 0.000 1.165 170 S CA -1.167 57.044 58.200 0.017 0.000 1.047 170 S CB 1.379 64.590 63.200 0.018 0.000 1.056 170 S HN 0.395 nan 8.310 nan 0.000 0.481 171 P HA 0.356 nan 4.420 nan 0.000 0.274 171 P C -0.700 176.610 177.300 0.015 0.000 1.246 171 P CA -0.585 62.524 63.100 0.016 0.000 0.795 171 P CB 0.529 32.240 31.700 0.018 0.000 1.006 172 K N 1.477 121.882 120.400 0.009 0.000 2.258 172 K HA 0.317 4.637 4.320 -0.001 0.000 0.264 172 K C -1.765 174.838 176.600 0.006 0.000 1.007 172 K CA -1.445 54.843 56.287 0.002 0.000 0.941 172 K CB -0.560 31.931 32.500 -0.016 0.000 0.966 172 K HN 0.422 nan 8.250 nan 0.000 0.480 173 P HA 0.243 nan 4.420 nan 0.000 0.281 173 P C -1.200 176.093 177.300 -0.012 0.000 1.264 173 P CA -0.647 62.453 63.100 0.001 0.000 0.824 173 P CB 0.913 32.615 31.700 0.003 0.000 1.092 174 K N 0.949 121.334 120.400 -0.026 0.000 2.298 174 K HA 0.368 4.687 4.320 -0.001 0.000 0.280 174 K C 0.119 176.697 176.600 -0.036 0.000 1.032 174 K CA -0.376 55.894 56.287 -0.029 0.000 0.958 174 K CB 0.304 32.782 32.500 -0.038 0.000 0.978 174 K HN 0.405 nan 8.250 nan 0.000 0.472 175 I N 4.041 124.619 120.570 0.012 0.000 2.331 175 I HA 0.236 4.406 4.170 -0.001 0.000 0.292 175 I C 0.048 176.236 176.117 0.118 0.000 0.998 175 I CA -0.316 61.022 61.300 0.065 0.000 1.267 175 I CB 1.047 39.105 38.000 0.097 0.000 1.386 175 I HN 0.504 nan 8.210 nan 0.000 0.476 176 M N 7.456 127.099 119.600 0.072 0.000 2.528 176 M HA 0.592 5.072 4.480 -0.001 0.000 0.321 176 M C -1.604 174.755 176.300 0.099 0.000 1.153 176 M CA -0.550 54.799 55.300 0.082 0.000 0.951 176 M CB 2.144 34.690 32.600 -0.091 0.000 1.705 176 M HN 0.456 nan 8.290 nan 0.000 0.451 177 I N 3.375 124.002 120.570 0.096 0.000 2.378 177 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 177 I C -0.772 175.388 176.117 0.071 0.000 0.992 177 I CA -0.576 60.727 61.300 0.005 0.000 1.154 177 I CB 1.523 39.427 38.000 -0.160 0.000 1.315 177 I HN 0.696 nan 8.210 nan 0.000 0.448 178 H N 7.169 126.170 119.070 -0.116 0.000 2.539 178 H HA 0.534 5.090 4.556 -0.000 0.000 0.332 178 H C -1.670 173.509 175.328 -0.249 0.000 1.031 178 H CA -0.884 55.096 56.048 -0.113 0.000 1.206 178 H CB 1.409 31.149 29.762 -0.037 0.000 1.446 178 H HN 0.346 nan 8.280 nan 0.000 0.496 179 L N 4.637 125.761 121.223 -0.164 0.000 2.319 179 L HA 0.195 4.535 4.340 -0.001 0.000 0.267 179 L C 0.264 177.017 176.870 -0.195 0.000 1.011 179 L CA -0.605 53.999 54.840 -0.393 0.000 0.818 179 L CB 1.667 43.447 42.059 -0.465 0.000 1.316 179 L HN 0.815 nan 8.230 nan 0.000 0.432 180 D N 0.145 120.405 120.400 -0.235 0.000 2.478 180 D HA 0.070 4.709 4.640 -0.001 0.000 0.274 180 D C -0.438 175.811 176.300 -0.086 0.000 1.234 180 D CA -0.397 53.549 54.000 -0.091 0.000 1.069 180 D CB 0.149 40.884 40.800 -0.108 0.000 1.113 180 D HN 0.422 nan 8.370 nan 0.000 0.571 181 N N -0.864 117.806 118.700 -0.050 0.000 2.666 181 N HA -0.113 4.626 4.740 -0.001 0.000 0.274 181 N C 1.146 176.420 175.510 -0.394 0.000 1.043 181 N CA 0.846 53.703 53.050 -0.323 0.000 0.782 181 N CB -1.406 36.697 38.487 -0.640 0.000 0.912 181 N HN 0.717 nan 8.380 nan 0.000 0.556 182 G N 0.177 108.988 108.800 0.018 0.000 2.479 182 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 182 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 182 G C 1.352 176.339 174.900 0.144 0.000 1.115 182 G CA 0.770 45.940 45.100 0.116 0.000 0.757 182 G HN 0.762 nan 8.290 nan 0.000 0.560 183 W N 0.360 121.847 121.300 0.312 0.000 2.678 183 W HA 0.191 4.851 4.660 -0.001 0.000 0.256 183 W C -0.358 176.315 176.519 0.257 0.000 1.280 183 W CA 0.163 57.676 57.345 0.279 0.000 1.345 183 W CB -0.184 29.498 29.460 0.369 0.000 1.118 183 W HN 0.103 nan 8.180 nan 0.000 0.629 184 D N 1.656 121.773 120.400 -0.471 0.000 2.517 184 D HA -0.051 4.589 4.640 -0.001 0.000 0.220 184 D C 1.326 177.646 176.300 0.032 0.000 1.158 184 D CA -0.485 53.293 54.000 -0.371 0.000 0.992 184 D CB -0.671 39.568 40.800 -0.935 0.000 1.058 184 D HN 0.237 nan 8.370 nan 0.000 0.516 185 W N 3.799 125.139 121.300 0.067 0.000 2.335 185 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 185 W C 1.345 177.956 176.519 0.153 0.000 1.213 185 W CA 1.400 58.822 57.345 0.129 0.000 1.274 185 W CB -0.229 29.314 29.460 0.140 0.000 1.148 185 W HN 0.412 nan 8.180 nan 0.000 0.498 186 G N 0.568 109.308 108.800 -0.101 0.000 2.476 186 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 186 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 186 G C 1.398 176.208 174.900 -0.149 0.000 1.164 186 G CA 1.895 46.862 45.100 -0.221 0.000 0.768 186 G HN 0.333 nan 8.290 nan 0.000 0.560 187 T N 0.547 115.060 114.554 -0.068 0.000 2.812 187 T HA -0.050 4.299 4.350 -0.001 0.000 0.264 187 T C 2.526 177.336 174.700 0.183 0.000 1.042 187 T CA 1.229 63.377 62.100 0.080 0.000 1.140 187 T CB -0.129 68.726 68.868 -0.022 0.000 0.870 187 T HN 0.165 nan 8.240 nan 0.000 0.445 188 Q N 1.328 121.169 119.800 0.068 0.000 2.061 188 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 188 Q C 2.304 178.422 176.000 0.196 0.000 0.984 188 Q CA 1.414 57.324 55.803 0.178 0.000 0.846 188 Q CB -0.695 28.249 28.738 0.344 0.000 0.902 188 Q HN 0.441 nan 8.270 nan 0.000 0.421 189 N N 0.201 118.786 118.700 -0.193 0.000 2.084 189 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 189 N C 1.351 176.901 175.510 0.067 0.000 1.030 189 N CA 1.462 54.392 53.050 -0.199 0.000 0.849 189 N CB -0.416 37.449 38.487 -1.036 0.000 1.012 189 N HN 0.347 nan 8.380 nan 0.000 0.423 190 W N -0.111 121.105 121.300 -0.140 0.000 2.335 190 W HA -0.137 4.523 4.660 -0.001 0.000 0.311 190 W C 2.000 178.429 176.519 -0.149 0.000 1.213 190 W CA 1.519 58.802 57.345 -0.104 0.000 1.274 190 W CB -0.935 28.502 29.460 -0.038 0.000 1.148 190 W HN 0.271 nan 8.180 nan 0.000 0.498 191 W N -0.273 120.844 121.300 -0.304 0.000 2.380 191 W HA -0.239 4.421 4.660 -0.001 0.000 0.317 191 W C 2.385 178.480 176.519 -0.706 0.000 1.196 191 W CA 2.661 59.612 57.345 -0.658 0.000 1.307 191 W CB -1.220 28.011 29.460 -0.382 0.000 1.157 191 W HN -0.077 nan 8.180 nan 0.000 0.483 192 Y N 0.346 120.631 120.300 -0.025 0.000 2.181 192 Y HA -0.260 4.289 4.550 -0.000 0.000 0.288 192 Y C 2.712 178.393 175.900 -0.366 0.000 1.146 192 Y CA 2.201 60.122 58.100 -0.299 0.000 1.164 192 Y CB -1.301 36.664 38.460 -0.823 0.000 0.982 192 Y HN -0.138 nan 8.280 nan 0.000 0.515 193 T N 0.041 114.565 114.554 -0.050 0.000 2.684 193 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 193 T C 1.754 176.217 174.700 -0.396 0.000 1.036 193 T CA 1.602 63.674 62.100 -0.047 0.000 1.148 193 T CB -0.329 68.541 68.868 0.003 0.000 0.863 193 T HN 0.370 nan 8.240 nan 0.000 0.436 194 N N 0.726 118.905 118.700 -0.868 0.000 2.244 194 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 194 N C 1.944 176.784 175.510 -1.115 0.000 1.016 194 N CA 0.683 52.936 53.050 -1.329 0.000 0.866 194 N CB -0.286 36.578 38.487 -2.705 0.000 0.980 194 N HN 0.214 nan 8.380 nan 0.000 0.430 195 V N 1.654 120.943 119.914 -1.041 0.000 2.323 195 V HA -0.098 4.022 4.120 -0.001 0.000 0.244 195 V C 2.337 178.222 176.094 -0.348 0.000 1.041 195 V CA 1.031 62.925 62.300 -0.677 0.000 1.025 195 V CB -0.342 30.901 31.823 -0.967 0.000 0.656 195 V HN 0.201 nan 8.190 nan 0.000 0.451 196 L N 0.638 121.709 121.223 -0.254 0.000 2.291 196 L HA -0.122 4.218 4.340 -0.001 0.000 0.214 196 L C 2.486 179.319 176.870 -0.063 0.000 1.120 196 L CA 1.334 56.132 54.840 -0.070 0.000 0.799 196 L CB -0.596 41.491 42.059 0.047 0.000 0.925 196 L HN 0.467 nan 8.230 nan 0.000 0.446 197 K N -0.782 119.539 120.400 -0.132 0.000 2.439 197 K HA -0.113 4.207 4.320 -0.001 0.000 0.197 197 K C 1.599 178.143 176.600 -0.094 0.000 1.041 197 K CA 0.527 56.754 56.287 -0.101 0.000 0.970 197 K CB -0.020 32.395 32.500 -0.142 0.000 0.773 197 K HN 0.244 nan 8.250 nan 0.000 0.479 198 Q N 0.508 120.242 119.800 -0.110 0.000 2.172 198 Q HA -0.025 4.314 4.340 -0.001 0.000 0.200 198 Q C 1.703 177.665 176.000 -0.063 0.000 0.964 198 Q CA 1.629 57.384 55.803 -0.080 0.000 0.855 198 Q CB -0.021 28.671 28.738 -0.078 0.000 0.918 198 Q HN 0.714 nan 8.270 nan 0.000 0.444 199 G N 0.061 108.829 108.800 -0.052 0.000 2.299 199 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.237 199 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.237 199 G C 1.230 176.083 174.900 -0.078 0.000 1.027 199 G CA 1.199 46.271 45.100 -0.046 0.000 0.619 199 G HN 0.480 nan 8.290 nan 0.000 0.513 200 T N -0.860 113.626 114.554 -0.113 0.000 2.668 200 T HA 0.277 4.626 4.350 -0.001 0.000 0.262 200 T C 1.336 175.912 174.700 -0.206 0.000 1.045 200 T CA 1.384 63.346 62.100 -0.230 0.000 1.152 200 T CB -0.037 68.708 68.868 -0.205 0.000 0.864 200 T HN 1.082 nan 8.240 nan 0.000 0.419 201 L N 2.596 123.811 121.223 -0.012 0.000 2.313 201 L HA 0.371 4.711 4.340 -0.001 0.000 0.282 201 L C -0.284 176.696 176.870 0.184 0.000 1.092 201 L CA -0.243 54.700 54.840 0.172 0.000 0.831 201 L CB 0.242 42.388 42.059 0.145 0.000 1.159 201 L HN 0.261 nan 8.230 nan 0.000 0.442 202 E N 4.281 124.646 120.200 0.274 0.000 2.227 202 E HA 0.180 4.530 4.350 -0.001 0.000 0.268 202 E C 0.783 177.551 176.600 0.279 0.000 0.990 202 E CA -0.729 55.809 56.400 0.229 0.000 0.856 202 E CB 1.666 31.489 29.700 0.206 0.000 1.159 202 E HN 0.679 nan 8.360 nan 0.000 0.401 203 L N 1.181 122.515 121.223 0.184 0.000 2.127 203 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 203 L C 2.295 179.106 176.870 -0.099 0.000 1.089 203 L CA 1.518 56.385 54.840 0.045 0.000 0.757 203 L CB -0.295 41.783 42.059 0.033 0.000 0.899 203 L HN 0.562 nan 8.230 nan 0.000 0.434 204 S N -2.085 113.636 115.700 0.034 0.000 2.515 204 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 204 S C 1.311 175.949 174.600 0.064 0.000 0.987 204 S CA 0.660 58.874 58.200 0.023 0.000 0.936 204 S CB -0.250 62.999 63.200 0.081 0.000 0.766 204 S HN 0.382 nan 8.310 nan 0.000 0.528 205 D N 1.064 121.579 120.400 0.191 0.000 2.277 205 D HA 0.178 4.817 4.640 -0.001 0.000 0.208 205 D C 0.349 176.789 176.300 0.234 0.000 0.962 205 D CA 0.583 54.717 54.000 0.225 0.000 0.865 205 D CB 0.014 41.055 40.800 0.403 0.000 0.939 205 D HN 0.673 nan 8.370 nan 0.000 0.510 206 F N -1.380 118.590 119.950 0.032 0.000 2.620 206 F HA 0.493 5.020 4.527 -0.000 0.000 0.320 206 F C 0.255 176.062 175.800 0.012 0.000 1.069 206 F CA -1.139 56.873 58.000 0.020 0.000 0.953 206 F CB 1.087 40.126 39.000 0.065 0.000 1.322 206 F HN -0.406 nan 8.300 nan 0.000 0.479 207 D N 0.637 121.057 120.400 0.033 0.000 2.473 207 D HA 0.207 4.846 4.640 -0.001 0.000 0.230 207 D C 0.079 176.368 176.300 -0.018 0.000 1.097 207 D CA 0.887 54.843 54.000 -0.073 0.000 0.861 207 D CB 1.003 41.790 40.800 -0.023 0.000 1.114 207 D HN 0.438 nan 8.370 nan 0.000 0.500 208 M N 0.355 120.034 119.600 0.132 0.000 2.619 208 M HA 0.462 4.942 4.480 -0.001 0.000 0.297 208 M C -1.044 175.403 176.300 0.245 0.000 1.229 208 M CA -0.447 54.926 55.300 0.122 0.000 0.860 208 M CB 3.377 35.987 32.600 0.017 0.000 1.741 208 M HN -0.347 nan 8.290 nan 0.000 0.462 209 M N 1.300 121.003 119.600 0.172 0.000 2.134 209 M HA 0.536 5.016 4.480 -0.001 0.000 0.310 209 M C -0.186 176.198 176.300 0.141 0.000 0.966 209 M CA -0.553 54.866 55.300 0.198 0.000 0.922 209 M CB 1.922 34.606 32.600 0.139 0.000 1.537 209 M HN 0.864 nan 8.290 nan 0.000 0.424 210 G N 2.087 110.964 108.800 0.129 0.000 2.417 210 G HA2 0.774 4.733 3.960 -0.001 0.000 0.334 210 G HA3 0.774 4.733 3.960 -0.001 0.000 0.334 210 G C -0.966 174.032 174.900 0.163 0.000 1.150 210 G CA -0.605 44.536 45.100 0.069 0.000 0.923 210 G HN 0.655 nan 8.290 nan 0.000 0.485 211 V N -1.413 118.584 119.914 0.138 0.000 2.925 211 V HA 0.834 4.954 4.120 -0.001 0.000 0.311 211 V C -0.108 176.107 176.094 0.201 0.000 1.104 211 V CA -0.971 61.458 62.300 0.215 0.000 0.954 211 V CB 1.590 33.521 31.823 0.179 0.000 1.022 211 V HN 0.672 nan 8.190 nan 0.000 0.427 212 S N 2.861 118.728 115.700 0.278 0.000 2.585 212 S HA 0.802 5.272 4.470 -0.001 0.000 0.277 212 S C -0.919 173.824 174.600 0.238 0.000 1.241 212 S CA -0.208 58.115 58.200 0.205 0.000 1.041 212 S CB 1.027 64.391 63.200 0.273 0.000 0.987 212 S HN 0.994 nan 8.310 nan 0.000 0.512 213 F N 3.258 123.140 119.950 -0.113 0.000 2.941 213 F HA 0.489 5.015 4.527 -0.000 0.000 0.359 213 F C -2.018 173.697 175.800 -0.141 0.000 1.231 213 F CA -0.731 57.291 58.000 0.037 0.000 1.089 213 F CB 0.506 39.570 39.000 0.106 0.000 1.407 213 F HN 0.500 nan 8.300 nan 0.000 0.538 214 Y N 6.304 126.390 120.300 -0.357 0.000 2.468 214 Y HA 0.481 5.030 4.550 -0.000 0.000 0.342 214 Y C -1.832 173.498 175.900 -0.950 0.000 1.021 214 Y CA -1.902 55.815 58.100 -0.639 0.000 1.079 214 Y CB 1.728 39.925 38.460 -0.439 0.000 1.226 214 Y HN 0.344 nan 8.280 nan 0.000 0.460 215 P HA 0.016 nan 4.420 nan 0.000 0.257 215 P C 0.013 176.603 177.300 -1.184 0.000 1.241 215 P CA 0.612 63.164 63.100 -0.914 0.000 0.816 215 P CB 0.230 31.562 31.700 -0.613 0.000 1.150 216 F N -3.727 115.673 119.950 -0.916 0.000 2.772 216 F HA 0.457 4.983 4.527 -0.000 0.000 0.302 216 F C 0.439 175.806 175.800 -0.722 0.000 1.136 216 F CA -1.572 55.841 58.000 -0.978 0.000 1.322 216 F CB -1.105 37.378 39.000 -0.862 0.000 0.967 216 F HN -0.293 nan 8.300 nan 0.000 0.513 217 Y N 0.251 120.412 120.300 -0.231 0.000 2.527 217 Y HA 0.476 5.025 4.550 -0.001 0.000 0.247 217 Y C 0.553 175.923 175.900 -0.884 0.000 1.138 217 Y CA -0.903 56.919 58.100 -0.465 0.000 1.228 217 Y CB 0.523 38.857 38.460 -0.211 0.000 1.252 217 Y HN 0.185 nan 8.280 nan 0.000 0.531 218 S N -0.905 114.506 115.700 -0.482 0.000 2.709 218 S HA 0.136 4.605 4.470 -0.001 0.000 0.305 218 S C 0.488 174.880 174.600 -0.347 0.000 0.974 218 S CA -0.023 57.937 58.200 -0.401 0.000 0.837 218 S CB -0.087 62.922 63.200 -0.318 0.000 1.032 218 S HN 0.154 nan 8.310 nan 0.000 0.461 219 S N 2.675 118.259 115.700 -0.195 0.000 2.555 219 S HA 0.017 4.487 4.470 -0.001 0.000 0.230 219 S C 1.442 175.890 174.600 -0.253 0.000 0.978 219 S CA 1.133 59.243 58.200 -0.150 0.000 0.934 219 S CB -0.263 62.928 63.200 -0.016 0.000 0.766 219 S HN 0.610 nan 8.310 nan 0.000 0.533 220 S N 1.700 117.130 115.700 -0.450 0.000 2.522 220 S HA 0.310 4.780 4.470 -0.001 0.000 0.227 220 S C 1.296 175.333 174.600 -0.939 0.000 0.986 220 S CA 0.506 58.337 58.200 -0.616 0.000 0.929 220 S CB -0.276 62.479 63.200 -0.742 0.000 0.769 220 S HN 0.750 nan 8.310 nan 0.000 0.529 221 A N 3.061 125.251 122.820 -1.049 0.000 3.029 221 A HA 0.318 4.637 4.320 -0.001 0.000 0.251 221 A C 0.954 178.497 177.584 -0.068 0.000 1.749 221 A CA -0.425 51.098 52.037 -0.856 0.000 1.386 221 A CB -1.060 17.445 19.000 -0.825 0.000 1.043 221 A HN 0.414 nan 8.150 nan 0.000 0.638 222 T N -2.336 112.238 114.554 0.034 0.000 2.868 222 T HA 0.404 4.754 4.350 -0.001 0.000 0.292 222 T C 1.227 176.117 174.700 0.317 0.000 1.028 222 T CA -0.605 61.605 62.100 0.183 0.000 1.059 222 T CB 0.637 69.570 68.868 0.108 0.000 0.991 222 T HN 0.231 nan 8.240 nan 0.000 0.531 223 L N 1.401 122.783 121.223 0.266 0.000 2.141 223 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 223 L C 3.136 180.038 176.870 0.054 0.000 1.094 223 L CA 1.384 56.303 54.840 0.132 0.000 0.763 223 L CB -0.774 41.337 42.059 0.087 0.000 0.908 223 L HN 0.956 nan 8.230 nan 0.000 0.437 224 S N 0.279 116.029 115.700 0.084 0.000 2.368 224 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 224 S C 2.180 176.832 174.600 0.087 0.000 1.030 224 S CA 0.872 59.109 58.200 0.062 0.000 0.999 224 S CB -0.466 62.773 63.200 0.065 0.000 0.844 224 S HN 0.347 nan 8.310 nan 0.000 0.459 225 A N 1.579 124.490 122.820 0.152 0.000 1.930 225 A HA 0.162 4.481 4.320 -0.001 0.000 0.217 225 A C 2.211 179.936 177.584 0.236 0.000 1.175 225 A CA 1.354 53.531 52.037 0.234 0.000 0.627 225 A CB -0.790 18.418 19.000 0.347 0.000 0.815 225 A HN 0.506 nan 8.150 nan 0.000 0.443 226 L N -0.024 121.297 121.223 0.164 0.000 2.017 226 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 226 L C 2.288 179.139 176.870 -0.032 0.000 1.073 226 L CA 2.756 57.597 54.840 0.002 0.000 0.745 226 L CB -0.594 41.187 42.059 -0.463 0.000 0.894 226 L HN 0.339 nan 8.230 nan 0.000 0.432 227 K N -0.580 119.790 120.400 -0.050 0.000 2.032 227 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 227 K C 2.370 178.946 176.600 -0.040 0.000 1.048 227 K CA 2.098 58.353 56.287 -0.053 0.000 0.927 227 K CB -1.013 31.459 32.500 -0.047 0.000 0.712 227 K HN 0.387 nan 8.250 nan 0.000 0.441 228 S N -0.586 115.104 115.700 -0.015 0.000 2.356 228 S HA -0.141 4.328 4.470 -0.001 0.000 0.223 228 S C 2.124 176.661 174.600 -0.106 0.000 1.032 228 S CA 1.832 59.998 58.200 -0.056 0.000 1.005 228 S CB -0.817 62.377 63.200 -0.010 0.000 0.867 228 S HN 0.522 nan 8.310 nan 0.000 0.449 229 S N 0.722 116.438 115.700 0.027 0.000 2.348 229 S HA -0.003 4.466 4.470 -0.001 0.000 0.221 229 S C 1.891 176.526 174.600 0.058 0.000 1.033 229 S CA 1.467 59.737 58.200 0.117 0.000 1.010 229 S CB -0.643 62.735 63.200 0.298 0.000 0.891 229 S HN 0.577 nan 8.310 nan 0.000 0.442 230 L N 1.031 122.284 121.223 0.049 0.000 2.042 230 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 230 L C 2.424 179.280 176.870 -0.025 0.000 1.076 230 L CA 1.551 56.417 54.840 0.043 0.000 0.749 230 L CB -0.848 41.218 42.059 0.013 0.000 0.893 230 L HN 0.284 nan 8.230 nan 0.000 0.432 231 D N 0.098 120.444 120.400 -0.090 0.000 2.123 231 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 231 D C 2.002 178.169 176.300 -0.222 0.000 0.992 231 D CA 1.060 54.981 54.000 -0.131 0.000 0.833 231 D CB -0.226 40.491 40.800 -0.139 0.000 0.954 231 D HN 0.248 nan 8.370 nan 0.000 0.455 232 N N -0.119 118.334 118.700 -0.411 0.000 2.142 232 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 232 N C 1.928 177.154 175.510 -0.472 0.000 1.023 232 N CA 0.688 53.279 53.050 -0.765 0.000 0.852 232 N CB -0.268 37.092 38.487 -1.878 0.000 0.998 232 N HN 0.296 nan 8.380 nan 0.000 0.424 233 M N 0.393 119.948 119.600 -0.075 0.000 2.117 233 M HA -0.067 4.413 4.480 -0.001 0.000 0.262 233 M C 2.215 178.640 176.300 0.208 0.000 1.065 233 M CA 1.482 57.011 55.300 0.382 0.000 1.114 233 M CB -0.253 32.623 32.600 0.460 0.000 1.361 233 M HN 0.140 nan 8.290 nan 0.000 0.408 234 A N 1.476 124.334 122.820 0.063 0.000 1.877 234 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 234 A C 2.092 179.659 177.584 -0.029 0.000 1.186 234 A CA 2.236 54.291 52.037 0.029 0.000 0.620 234 A CB -0.677 18.320 19.000 -0.004 0.000 0.822 234 A HN 0.591 nan 8.150 nan 0.000 0.443 235 K N -1.191 119.148 120.400 -0.101 0.000 2.296 235 K HA 0.017 4.336 4.320 -0.001 0.000 0.200 235 K C 1.490 177.974 176.600 -0.192 0.000 1.048 235 K CA 1.732 57.942 56.287 -0.130 0.000 0.966 235 K CB -0.426 31.986 32.500 -0.146 0.000 0.754 235 K HN 0.261 nan 8.250 nan 0.000 0.466 236 T N -0.276 114.099 114.554 -0.299 0.000 2.852 236 T HA -0.010 4.340 4.350 -0.001 0.000 0.256 236 T C 0.729 175.038 174.700 -0.652 0.000 1.038 236 T CA 0.863 62.597 62.100 -0.610 0.000 1.141 236 T CB -0.078 68.105 68.868 -1.143 0.000 0.869 236 T HN 0.387 nan 8.240 nan 0.000 0.439 237 W N 0.756 122.065 121.300 0.016 0.000 2.871 237 W HA 0.343 5.002 4.660 -0.001 0.000 0.340 237 W C 0.078 176.558 176.519 -0.065 0.000 1.058 237 W CA -0.624 56.704 57.345 -0.029 0.000 1.633 237 W CB -0.343 29.082 29.460 -0.058 0.000 1.067 237 W HN 0.253 nan 8.180 nan 0.000 0.554 238 N N 1.739 120.499 118.700 0.101 0.000 2.716 238 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 238 N C -0.089 175.437 175.510 0.026 0.000 1.033 238 N CA 1.163 54.238 53.050 0.040 0.000 0.727 238 N CB -1.207 37.284 38.487 0.007 0.000 0.950 238 N HN 0.068 nan 8.380 nan 0.000 0.541 239 K N 1.013 121.439 120.400 0.044 0.000 2.139 239 K HA 0.331 4.650 4.320 -0.001 0.000 0.243 239 K C 0.770 177.386 176.600 0.027 0.000 0.983 239 K CA -0.487 55.794 56.287 -0.010 0.000 0.890 239 K CB 1.219 33.689 32.500 -0.050 0.000 1.090 239 K HN 0.152 nan 8.250 nan 0.000 0.445 240 E N 1.204 121.418 120.200 0.024 0.000 2.392 240 E HA 0.145 4.495 4.350 -0.001 0.000 0.264 240 E C -0.157 176.486 176.600 0.072 0.000 1.024 240 E CA 0.130 56.563 56.400 0.055 0.000 0.903 240 E CB 0.634 30.378 29.700 0.072 0.000 0.963 240 E HN 0.296 nan 8.360 nan 0.000 0.432 241 I N 1.243 121.863 120.570 0.083 0.000 2.646 241 I HA 0.589 4.759 4.170 -0.001 0.000 0.299 241 I C -0.517 175.664 176.117 0.107 0.000 1.036 241 I CA -0.616 60.739 61.300 0.092 0.000 1.074 241 I CB 1.985 40.037 38.000 0.086 0.000 1.258 241 I HN 0.505 nan 8.210 nan 0.000 0.430 242 A N 4.368 127.254 122.820 0.109 0.000 2.574 242 A HA 0.694 5.013 4.320 -0.001 0.000 0.297 242 A C -1.459 176.210 177.584 0.142 0.000 1.062 242 A CA -0.485 51.640 52.037 0.148 0.000 0.686 242 A CB 1.710 20.823 19.000 0.187 0.000 1.285 242 A HN 0.338 nan 8.150 nan 0.000 0.403 243 V N 3.139 123.158 119.914 0.175 0.000 2.353 243 V HA 0.261 4.381 4.120 -0.001 0.000 0.264 243 V C 1.225 177.473 176.094 0.256 0.000 1.049 243 V CA 0.452 62.853 62.300 0.169 0.000 0.896 243 V CB 1.009 32.920 31.823 0.146 0.000 1.025 243 V HN 1.218 nan 8.190 nan 0.000 0.475 244 V N 1.431 121.429 119.914 0.140 0.000 3.647 244 V HA 0.425 4.545 4.120 -0.001 0.000 0.279 244 V C 0.512 176.680 176.094 0.123 0.000 1.314 244 V CA 0.529 62.903 62.300 0.123 0.000 1.125 244 V CB -0.394 31.340 31.823 -0.149 0.000 0.907 244 V HN 0.826 nan 8.190 nan 0.000 0.434 245 E N -0.295 119.962 120.200 0.094 0.000 2.321 245 E HA 0.623 4.973 4.350 -0.001 0.000 0.281 245 E C -1.136 175.321 176.600 -0.237 0.000 0.910 245 E CA -0.165 56.258 56.400 0.038 0.000 0.770 245 E CB 2.409 32.099 29.700 -0.016 0.000 1.225 245 E HN 0.291 nan 8.360 nan 0.000 0.417 246 T N 2.080 116.508 114.554 -0.210 0.000 2.830 246 T HA 0.445 4.795 4.350 -0.001 0.000 0.322 246 T C -1.875 172.704 174.700 -0.202 0.000 1.501 246 T CA -0.535 61.382 62.100 -0.305 0.000 1.036 246 T CB 1.391 70.348 68.868 0.148 0.000 1.379 246 T HN 0.539 nan 8.240 nan 0.000 0.493 247 N N 0.695 119.425 118.700 0.050 0.000 2.494 247 N HA 0.573 5.313 4.740 -0.001 0.000 0.270 247 N C -2.144 173.607 175.510 0.402 0.000 1.285 247 N CA -0.929 52.208 53.050 0.146 0.000 0.812 247 N CB 2.144 40.974 38.487 0.572 0.000 1.557 247 N HN 0.512 nan 8.380 nan 0.000 0.487 248 W N 3.128 124.687 121.300 0.432 0.000 3.211 248 W HA 0.364 5.024 4.660 -0.000 0.000 0.335 248 W C -3.194 173.541 176.519 0.360 0.000 1.113 248 W CA -1.285 56.193 57.345 0.221 0.000 1.235 248 W CB 1.993 31.555 29.460 0.170 0.000 1.365 248 W HN 0.341 nan 8.180 nan 0.000 0.476 249 P HA 0.136 nan 4.420 nan 0.000 0.278 249 P C 0.649 177.938 177.300 -0.019 0.000 1.238 249 P CA 0.036 62.997 63.100 -0.231 0.000 0.794 249 P CB 1.491 32.859 31.700 -0.554 0.000 0.955 250 I N -1.204 119.409 120.570 0.071 0.000 3.860 250 I HA 0.288 4.457 4.170 -0.001 0.000 0.319 250 I C 0.394 176.557 176.117 0.077 0.000 1.279 250 I CA 0.105 61.497 61.300 0.153 0.000 1.220 250 I CB 0.293 38.379 38.000 0.143 0.000 1.027 250 I HN 0.165 nan 8.210 nan 0.000 0.428 251 S N 0.269 115.920 115.700 -0.082 0.000 2.605 251 S HA 0.448 4.918 4.470 -0.001 0.000 0.279 251 S C -1.213 173.153 174.600 -0.390 0.000 1.166 251 S CA -0.509 57.602 58.200 -0.148 0.000 0.975 251 S CB 1.570 64.727 63.200 -0.072 0.000 1.111 251 S HN 0.292 nan 8.310 nan 0.000 0.465 252 c N 8.387 126.655 118.600 -0.553 0.000 3.392 252 c HA 0.511 5.081 4.570 -0.001 0.000 0.217 252 c C -1.597 172.282 174.090 -0.350 0.000 1.222 252 c CA -1.039 54.899 56.329 -0.653 0.000 1.200 252 c CB 0.471 42.201 42.510 -1.301 0.000 1.818 252 c HN 0.817 nan 8.230 nan 0.000 0.586 253 P HA 0.039 nan 4.420 nan 0.000 0.233 253 P C 0.169 177.423 177.300 -0.076 0.000 1.167 253 P CA 1.136 64.186 63.100 -0.082 0.000 0.770 253 P CB 0.186 31.849 31.700 -0.061 0.000 0.837 254 N N 0.203 118.837 118.700 -0.110 0.000 2.687 254 N HA 0.194 4.934 4.740 -0.001 0.000 0.275 254 N C -2.727 172.729 175.510 -0.090 0.000 1.789 254 N CA -1.844 51.156 53.050 -0.085 0.000 0.806 254 N CB 0.409 38.846 38.487 -0.084 0.000 1.256 254 N HN -0.005 nan 8.380 nan 0.000 0.500 255 P HA 0.112 nan 4.420 nan 0.000 0.268 255 P C 0.466 177.751 177.300 -0.024 0.000 1.205 255 P CA -0.121 62.981 63.100 0.004 0.000 0.771 255 P CB 1.751 33.559 31.700 0.179 0.000 0.858 256 R N 1.483 121.945 120.500 -0.064 0.000 2.200 256 R HA 0.048 4.388 4.340 -0.001 0.000 0.208 256 R C 0.013 176.053 176.300 -0.434 0.000 1.033 256 R CA 0.776 56.723 56.100 -0.255 0.000 1.000 256 R CB 0.100 30.210 30.300 -0.317 0.000 0.906 256 R HN 0.504 nan 8.270 nan 0.000 0.462 257 Y N -1.054 119.269 120.300 0.037 0.000 2.536 257 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 257 Y C 0.016 175.974 175.900 0.097 0.000 1.000 257 Y CA -1.079 57.045 58.100 0.040 0.000 1.051 257 Y CB 2.050 40.512 38.460 0.003 0.000 1.259 257 Y HN -0.199 nan 8.280 nan 0.000 0.468 258 S N 1.605 117.459 115.700 0.255 0.000 2.564 258 S HA 0.289 4.758 4.470 -0.001 0.000 0.278 258 S C -0.595 174.172 174.600 0.278 0.000 1.333 258 S CA -0.521 57.835 58.200 0.259 0.000 1.048 258 S CB 0.067 63.368 63.200 0.169 0.000 0.900 258 S HN 0.306 nan 8.310 nan 0.000 0.505 259 F N 2.697 122.703 119.950 0.094 0.000 2.410 259 F HA 0.325 4.851 4.527 -0.001 0.000 0.334 259 F C -1.838 174.002 175.800 0.067 0.000 1.134 259 F CA -1.897 56.155 58.000 0.086 0.000 1.227 259 F CB -0.323 38.766 39.000 0.148 0.000 1.194 259 F HN 0.316 nan 8.300 nan 0.000 0.571 260 P HA -0.002 nan 4.420 nan 0.000 0.266 260 P C 0.464 177.864 177.300 0.166 0.000 1.195 260 P CA 0.338 63.495 63.100 0.094 0.000 0.768 260 P CB 0.562 32.302 31.700 0.068 0.000 0.838 261 S N 1.844 117.611 115.700 0.113 0.000 2.374 261 S HA -0.241 4.229 4.470 -0.001 0.000 0.227 261 S C 1.125 175.795 174.600 0.117 0.000 1.037 261 S CA 1.859 60.123 58.200 0.107 0.000 1.024 261 S CB -1.156 62.089 63.200 0.074 0.000 0.861 261 S HN 0.584 nan 8.310 nan 0.000 0.456 262 D N 1.477 121.952 120.400 0.125 0.000 2.323 262 D HA 0.077 4.716 4.640 -0.001 0.000 0.239 262 D C 1.182 177.573 176.300 0.152 0.000 1.129 262 D CA 0.495 54.566 54.000 0.118 0.000 0.865 262 D CB -0.014 40.847 40.800 0.101 0.000 0.913 262 D HN 0.618 nan 8.370 nan 0.000 0.517 263 V N -4.804 115.239 119.914 0.215 0.000 3.382 263 V HA 0.276 4.396 4.120 -0.001 0.000 0.296 263 V C 1.581 177.847 176.094 0.287 0.000 1.529 263 V CA -0.523 61.937 62.300 0.266 0.000 1.048 263 V CB -0.206 31.895 31.823 0.463 0.000 0.878 263 V HN -0.117 nan 8.190 nan 0.000 0.442 264 K N 2.767 123.294 120.400 0.211 0.000 2.280 264 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 264 K C 1.618 178.235 176.600 0.028 0.000 1.047 264 K CA 1.752 58.116 56.287 0.130 0.000 0.942 264 K CB -0.101 32.458 32.500 0.099 0.000 0.739 264 K HN 0.813 nan 8.250 nan 0.000 0.457 265 N N 0.641 119.359 118.700 0.030 0.000 2.398 265 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 265 N C 0.384 175.873 175.510 -0.035 0.000 1.122 265 N CA 0.227 53.268 53.050 -0.015 0.000 0.866 265 N CB -0.043 38.440 38.487 -0.006 0.000 0.970 265 N HN 0.093 nan 8.380 nan 0.000 0.462 266 I N 3.044 123.606 120.570 -0.015 0.000 2.416 266 I HA 0.187 4.357 4.170 -0.001 0.000 0.288 266 I C -1.905 174.227 176.117 0.024 0.000 1.051 266 I CA -1.856 59.415 61.300 -0.048 0.000 1.375 266 I CB 1.004 38.830 38.000 -0.289 0.000 1.407 266 I HN -0.103 nan 8.210 nan 0.000 0.516 267 P HA 0.131 nan 4.420 nan 0.000 0.276 267 P C -0.941 176.481 177.300 0.203 0.000 1.244 267 P CA -0.289 62.779 63.100 -0.054 0.000 0.801 267 P CB 0.601 32.297 31.700 -0.007 0.000 1.006 268 F N 1.245 121.310 119.950 0.191 0.000 2.462 268 F HA 0.348 4.875 4.527 -0.001 0.000 0.354 268 F C 1.174 177.056 175.800 0.137 0.000 1.192 268 F CA 0.158 58.243 58.000 0.142 0.000 1.173 268 F CB -0.627 38.333 39.000 -0.066 0.000 1.402 268 F HN 0.332 nan 8.300 nan 0.000 0.595 269 S N 2.189 118.120 115.700 0.386 0.000 2.643 269 S HA 0.460 4.930 4.470 -0.001 0.000 0.266 269 S C -2.744 172.000 174.600 0.239 0.000 1.130 269 S CA -1.236 57.106 58.200 0.237 0.000 0.817 269 S CB 2.013 65.307 63.200 0.157 0.000 1.107 269 S HN 0.016 nan 8.310 nan 0.000 0.471 270 P HA -0.026 nan 4.420 nan 0.000 0.216 270 P C 0.965 178.323 177.300 0.097 0.000 1.150 270 P CA 1.474 64.644 63.100 0.118 0.000 0.837 270 P CB -0.011 31.725 31.700 0.061 0.000 0.786 271 E N -0.627 119.620 120.200 0.078 0.000 2.077 271 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 271 E C 2.279 178.905 176.600 0.044 0.000 0.989 271 E CA 1.656 58.081 56.400 0.042 0.000 0.800 271 E CB -1.530 28.188 29.700 0.030 0.000 0.746 271 E HN 0.214 nan 8.360 nan 0.000 0.452 272 G N 0.454 109.317 108.800 0.106 0.000 2.422 272 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 272 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 272 G C 1.419 176.292 174.900 -0.045 0.000 1.146 272 G CA 0.653 45.795 45.100 0.071 0.000 0.769 272 G HN 0.223 nan 8.290 nan 0.000 0.547 273 Q N 0.042 119.976 119.800 0.224 0.000 2.084 273 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 273 Q C 2.985 179.047 176.000 0.103 0.000 0.978 273 Q CA 1.918 57.894 55.803 0.287 0.000 0.844 273 Q CB -0.443 28.492 28.738 0.329 0.000 0.898 273 Q HN 0.670 nan 8.270 nan 0.000 0.426 274 T N -1.955 112.610 114.554 0.018 0.000 2.788 274 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 274 T C 1.963 176.619 174.700 -0.073 0.000 1.044 274 T CA 1.700 63.767 62.100 -0.056 0.000 1.139 274 T CB -0.561 68.267 68.868 -0.066 0.000 0.867 274 T HN 0.110 nan 8.240 nan 0.000 0.454 275 T N 1.240 115.746 114.554 -0.080 0.000 2.737 275 T HA 0.048 4.398 4.350 -0.001 0.000 0.265 275 T C 1.326 175.952 174.700 -0.123 0.000 1.038 275 T CA 1.331 63.366 62.100 -0.108 0.000 1.144 275 T CB -0.621 68.173 68.868 -0.123 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.434 276 F N 1.695 121.435 119.950 -0.350 0.000 2.075 276 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 276 F C 2.010 177.765 175.800 -0.074 0.000 1.113 276 F CA 1.018 58.822 58.000 -0.326 0.000 1.218 276 F CB -0.506 38.130 39.000 -0.607 0.000 0.984 276 F HN 0.075 nan 8.300 nan 0.000 0.472 277 I N -0.375 120.211 120.570 0.027 0.000 2.163 277 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 277 I C 2.220 178.244 176.117 -0.154 0.000 1.085 277 I CA 1.870 63.153 61.300 -0.028 0.000 1.347 277 I CB -0.964 37.043 38.000 0.011 0.000 1.044 277 I HN 0.165 nan 8.210 nan 0.000 0.408 278 T N 0.595 115.057 114.554 -0.153 0.000 2.788 278 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 278 T C 1.697 176.306 174.700 -0.152 0.000 1.044 278 T CA 1.371 63.385 62.100 -0.145 0.000 1.139 278 T CB -0.295 68.499 68.868 -0.123 0.000 0.867 278 T HN 0.284 nan 8.240 nan 0.000 0.454 279 N N 0.888 119.475 118.700 -0.190 0.000 2.106 279 N HA -0.039 4.701 4.740 -0.001 0.000 0.188 279 N C 1.956 177.327 175.510 -0.231 0.000 1.029 279 N CA 0.680 53.615 53.050 -0.192 0.000 0.848 279 N CB -0.784 37.588 38.487 -0.191 0.000 1.007 279 N HN 0.192 nan 8.380 nan 0.000 0.423 280 V N 1.427 121.133 119.914 -0.347 0.000 2.407 280 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 280 V C 2.352 178.339 176.094 -0.178 0.000 1.055 280 V CA 1.705 63.814 62.300 -0.318 0.000 1.049 280 V CB -0.992 30.608 31.823 -0.372 0.000 0.662 280 V HN 0.292 nan 8.190 nan 0.000 0.455 281 A N 0.430 123.170 122.820 -0.133 0.000 1.877 281 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 281 A C 2.072 179.613 177.584 -0.073 0.000 1.186 281 A CA 2.032 54.026 52.037 -0.072 0.000 0.620 281 A CB -0.630 18.332 19.000 -0.064 0.000 0.822 281 A HN 0.586 nan 8.150 nan 0.000 0.443 282 N N -0.164 118.482 118.700 -0.091 0.000 2.331 282 N HA -0.024 4.716 4.740 -0.001 0.000 0.180 282 N C 1.630 177.093 175.510 -0.079 0.000 1.019 282 N CA 1.087 54.091 53.050 -0.077 0.000 0.881 282 N CB -0.291 38.150 38.487 -0.077 0.000 0.972 282 N HN 0.575 nan 8.380 nan 0.000 0.435 283 I N 0.367 120.874 120.570 -0.105 0.000 2.202 283 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 283 I C 2.088 178.154 176.117 -0.085 0.000 1.091 283 I CA 0.694 61.930 61.300 -0.108 0.000 1.368 283 I CB -0.186 37.716 38.000 -0.162 0.000 1.058 283 I HN -0.121 nan 8.210 nan 0.000 0.410 284 V N 0.172 120.039 119.914 -0.079 0.000 2.287 284 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 284 V C 2.473 178.553 176.094 -0.023 0.000 1.053 284 V CA 2.201 64.478 62.300 -0.039 0.000 1.027 284 V CB -0.608 31.210 31.823 -0.008 0.000 0.646 284 V HN 0.375 nan 8.190 nan 0.000 0.447 285 S N 0.556 116.239 115.700 -0.029 0.000 2.442 285 S HA -0.141 4.328 4.470 -0.001 0.000 0.236 285 S C 2.051 176.633 174.600 -0.030 0.000 1.007 285 S CA 1.432 59.617 58.200 -0.025 0.000 0.965 285 S CB -0.294 62.887 63.200 -0.031 0.000 0.773 285 S HN 0.827 nan 8.310 nan 0.000 0.504 286 S N 0.451 116.128 115.700 -0.038 0.000 2.562 286 S HA 0.130 4.600 4.470 -0.001 0.000 0.221 286 S C 0.493 175.071 174.600 -0.037 0.000 0.975 286 S CA -0.284 57.893 58.200 -0.039 0.000 0.918 286 S CB -0.216 62.957 63.200 -0.046 0.000 0.772 286 S HN 0.133 nan 8.310 nan 0.000 0.531 287 V N 2.235 122.130 119.914 -0.031 0.000 2.539 287 V HA 0.420 4.540 4.120 -0.001 0.000 0.292 287 V C 0.628 176.712 176.094 -0.017 0.000 1.045 287 V CA -0.764 61.520 62.300 -0.027 0.000 0.945 287 V CB 1.477 33.289 31.823 -0.019 0.000 0.993 287 V HN 0.427 nan 8.190 nan 0.000 0.464 288 S N 4.851 120.539 115.700 -0.020 0.000 2.555 288 S HA 0.125 4.595 4.470 -0.001 0.000 0.293 288 S C 1.029 175.630 174.600 0.001 0.000 1.248 288 S CA 0.150 58.342 58.200 -0.015 0.000 1.096 288 S CB -0.679 62.507 63.200 -0.022 0.000 0.881 288 S HN 0.804 nan 8.310 nan 0.000 0.498 289 R N 1.591 122.094 120.500 0.005 0.000 3.878 289 R HA -0.140 4.199 4.340 -0.001 0.000 0.330 289 R C 0.570 176.893 176.300 0.038 0.000 1.186 289 R CA 0.660 56.772 56.100 0.020 0.000 0.885 289 R CB -2.432 27.882 30.300 0.022 0.000 1.377 289 R HN 0.713 nan 8.270 nan 0.000 0.523 290 G N 0.717 109.535 108.800 0.029 0.000 2.360 290 G HA2 0.393 4.353 3.960 -0.001 0.000 0.279 290 G HA3 0.393 4.353 3.960 -0.001 0.000 0.279 290 G C 0.949 175.884 174.900 0.058 0.000 1.189 290 G CA 0.071 45.197 45.100 0.043 0.000 0.941 290 G HN 0.246 nan 8.290 nan 0.000 0.445 291 V N 0.430 120.409 119.914 0.109 0.000 3.502 291 V HA 0.681 4.801 4.120 -0.001 0.000 0.288 291 V C 0.755 176.991 176.094 0.237 0.000 1.461 291 V CA 0.473 62.857 62.300 0.141 0.000 1.029 291 V CB 0.144 32.077 31.823 0.184 0.000 0.843 291 V HN 0.886 nan 8.190 nan 0.000 0.438 292 G N 0.024 108.976 108.800 0.252 0.000 2.692 292 G HA2 0.699 4.658 3.960 -0.001 0.000 0.291 292 G HA3 0.699 4.658 3.960 -0.001 0.000 0.291 292 G C -2.157 172.879 174.900 0.226 0.000 1.423 292 G CA -0.658 44.619 45.100 0.295 0.000 0.843 292 G HN 0.446 nan 8.290 nan 0.000 0.486 293 L N 0.030 121.328 121.223 0.125 0.000 2.493 293 L HA 0.801 5.141 4.340 -0.001 0.000 0.265 293 L C -1.879 175.025 176.870 0.056 0.000 0.954 293 L CA -0.863 54.084 54.840 0.180 0.000 0.844 293 L CB 1.742 43.886 42.059 0.141 0.000 1.302 293 L HN 0.442 nan 8.230 nan 0.000 0.405 294 F N 4.006 124.120 119.950 0.274 0.000 2.507 294 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 294 F C -0.587 175.434 175.800 0.368 0.000 1.136 294 F CA -0.494 57.685 58.000 0.299 0.000 0.930 294 F CB 1.525 40.666 39.000 0.235 0.000 1.166 294 F HN 0.320 nan 8.300 nan 0.000 0.436 295 Y N 2.563 123.156 120.300 0.490 0.000 2.319 295 Y HA 0.214 4.764 4.550 -0.001 0.000 0.328 295 Y C -0.690 175.529 175.900 0.532 0.000 1.133 295 Y CA -0.863 57.551 58.100 0.523 0.000 1.265 295 Y CB 0.701 39.517 38.460 0.595 0.000 1.218 295 Y HN 0.668 nan 8.280 nan 0.000 0.508 296 W N 7.592 128.934 121.300 0.070 0.000 2.332 296 W HA 0.286 4.946 4.660 -0.001 0.000 0.306 296 W C -0.330 176.430 176.519 0.402 0.000 1.149 296 W CA -0.680 56.824 57.345 0.266 0.000 1.271 296 W CB 0.204 29.848 29.460 0.308 0.000 1.243 296 W HN 0.663 nan 8.180 nan 0.000 0.459 297 E N 5.283 125.383 120.200 -0.167 0.000 2.210 297 E HA -0.234 4.116 4.350 -0.001 0.000 0.201 297 E C -1.610 175.137 176.600 0.245 0.000 1.339 297 E CA 0.804 57.115 56.400 -0.150 0.000 0.699 297 E CB -0.885 28.474 29.700 -0.569 0.000 1.126 297 E HN 0.492 nan 8.360 nan 0.000 0.355 298 P HA -0.105 nan 4.420 nan 0.000 0.223 298 P C 0.804 178.330 177.300 0.376 0.000 1.151 298 P CA 1.545 64.938 63.100 0.489 0.000 0.787 298 P CB 0.316 32.284 31.700 0.446 0.000 0.788 299 A N -2.188 120.687 122.820 0.092 0.000 2.465 299 A HA 0.124 4.443 4.320 -0.001 0.000 0.255 299 A C 0.528 178.187 177.584 0.126 0.000 1.274 299 A CA -0.521 51.390 52.037 -0.211 0.000 0.920 299 A CB -0.962 17.473 19.000 -0.941 0.000 1.033 299 A HN 0.114 nan 8.150 nan 0.000 0.516 300 W N 2.592 123.890 121.300 -0.002 0.000 1.518 300 W HA 0.249 4.909 4.660 -0.001 0.000 0.426 300 W C 1.096 177.637 176.519 0.036 0.000 0.675 300 W CA -1.366 55.990 57.345 0.019 0.000 1.936 300 W CB -0.535 28.899 29.460 -0.043 0.000 1.749 300 W HN 0.520 nan 8.180 nan 0.000 0.247 301 I N -1.000 119.721 120.570 0.252 0.000 2.700 301 I HA -0.193 3.977 4.170 -0.001 0.000 0.261 301 I C 1.028 177.097 176.117 -0.080 0.000 1.219 301 I CA 1.415 62.741 61.300 0.044 0.000 1.463 301 I CB -0.480 37.494 38.000 -0.044 0.000 1.092 301 I HN 0.105 nan 8.210 nan 0.000 0.452 302 H N 0.776 119.941 119.070 0.158 0.000 2.533 302 H HA 0.162 4.718 4.556 -0.000 0.000 0.271 302 H C 0.265 175.519 175.328 -0.124 0.000 1.000 302 H CA 0.166 56.253 56.048 0.064 0.000 1.149 302 H CB 0.098 29.953 29.762 0.154 0.000 1.375 302 H HN 0.377 nan 8.280 nan 0.000 0.582 303 N N -0.096 118.438 118.700 -0.277 0.000 2.628 303 N HA 0.167 4.906 4.740 -0.001 0.000 0.299 303 N C 0.819 176.097 175.510 -0.387 0.000 1.834 303 N CA 0.326 53.025 53.050 -0.584 0.000 0.871 303 N CB -0.014 37.524 38.487 -1.580 0.000 1.377 303 N HN 0.156 nan 8.380 nan 0.000 0.493 304 A N 0.964 123.679 122.820 -0.175 0.000 1.927 304 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 304 A C 1.925 179.455 177.584 -0.091 0.000 1.185 304 A CA 1.972 53.962 52.037 -0.079 0.000 0.639 304 A CB -0.618 18.353 19.000 -0.047 0.000 0.820 304 A HN 0.727 nan 8.150 nan 0.000 0.451 305 N N 0.150 118.757 118.700 -0.155 0.000 2.512 305 N HA -0.033 4.706 4.740 -0.001 0.000 0.183 305 N C 0.436 175.836 175.510 -0.183 0.000 1.073 305 N CA 0.985 53.919 53.050 -0.194 0.000 0.911 305 N CB -0.631 37.723 38.487 -0.221 0.000 0.964 305 N HN 0.555 nan 8.380 nan 0.000 0.447 306 L N -0.049 121.084 121.223 -0.149 0.000 3.739 306 L HA -0.255 4.085 4.340 -0.001 0.000 0.442 306 L C 1.112 177.993 176.870 0.018 0.000 1.241 306 L CA 0.452 55.289 54.840 -0.005 0.000 0.819 306 L CB -2.083 40.142 42.059 0.276 0.000 1.679 306 L HN 0.509 nan 8.230 nan 0.000 0.889 307 G N -0.897 107.813 108.800 -0.149 0.000 2.189 307 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 307 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 307 G C 0.392 175.214 174.900 -0.131 0.000 0.975 307 G CA 0.837 45.842 45.100 -0.159 0.000 0.644 307 G HN 1.046 nan 8.290 nan 0.000 0.537 308 S N -0.955 114.595 115.700 -0.249 0.000 2.745 308 S HA 0.741 5.211 4.470 -0.001 0.000 0.292 308 S C 1.578 175.941 174.600 -0.395 0.000 1.133 308 S CA 0.745 58.684 58.200 -0.434 0.000 0.998 308 S CB 1.690 64.112 63.200 -1.297 0.000 1.087 308 S HN 1.354 nan 8.310 nan 0.000 0.551 309 S N -0.894 114.566 115.700 -0.399 0.000 2.522 309 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 309 S C 0.653 175.056 174.600 -0.328 0.000 0.986 309 S CA -0.246 57.794 58.200 -0.268 0.000 0.929 309 S CB -1.047 62.058 63.200 -0.159 0.000 0.769 309 S HN 0.648 nan 8.310 nan 0.000 0.529 310 c N 2.489 120.780 118.600 -0.516 0.000 2.514 310 c HA 0.735 5.305 4.570 -0.001 0.000 0.392 310 c C 2.134 176.006 174.090 -0.362 0.000 1.294 310 c CA -0.215 55.833 56.329 -0.468 0.000 1.957 310 c CB 0.075 42.222 42.510 -0.604 0.000 2.541 310 c HN 0.651 nan 8.230 nan 0.000 0.569 311 A N 2.220 124.875 122.820 -0.275 0.000 1.917 311 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 311 A C 0.806 178.296 177.584 -0.157 0.000 1.182 311 A CA 1.968 53.890 52.037 -0.192 0.000 0.633 311 A CB -0.106 18.805 19.000 -0.149 0.000 0.819 311 A HN 0.863 nan 8.150 nan 0.000 0.448 312 D N -2.104 118.204 120.400 -0.154 0.000 2.736 312 D HA 0.297 4.936 4.640 -0.001 0.000 0.243 312 D C -0.905 175.385 176.300 -0.017 0.000 1.304 312 D CA -0.501 53.460 54.000 -0.065 0.000 0.934 312 D CB 0.735 41.523 40.800 -0.021 0.000 1.382 312 D HN 0.052 nan 8.370 nan 0.000 0.571 313 N N 1.393 120.135 118.700 0.070 0.000 2.171 313 N HA 0.039 4.778 4.740 -0.001 0.000 0.212 313 N C 0.371 176.118 175.510 0.394 0.000 1.184 313 N CA 0.041 53.231 53.050 0.235 0.000 0.888 313 N CB 1.054 39.704 38.487 0.271 0.000 1.038 313 N HN 0.542 nan 8.380 nan 0.000 0.517 314 T N -1.595 113.133 114.554 0.291 0.000 2.766 314 T HA 0.331 4.681 4.350 -0.001 0.000 0.295 314 T C 1.036 175.921 174.700 0.307 0.000 1.024 314 T CA -0.222 62.086 62.100 0.346 0.000 1.018 314 T CB 1.075 70.115 68.868 0.287 0.000 1.002 314 T HN -0.068 nan 8.240 nan 0.000 0.532 315 M N 0.445 120.252 119.600 0.345 0.000 2.596 315 M HA 0.390 4.870 4.480 -0.001 0.000 0.364 315 M C -1.290 175.064 176.300 0.089 0.000 1.158 315 M CA -0.170 55.234 55.300 0.174 0.000 0.940 315 M CB 0.200 32.831 32.600 0.051 0.000 1.388 315 M HN 0.450 nan 8.290 nan 0.000 0.522 316 F N -0.350 119.671 119.950 0.118 0.000 2.588 316 F HA 0.451 4.978 4.527 -0.000 0.000 0.310 316 F C 0.746 176.607 175.800 0.101 0.000 1.082 316 F CA -1.253 56.823 58.000 0.127 0.000 0.929 316 F CB 1.548 40.666 39.000 0.195 0.000 1.254 316 F HN -0.034 nan 8.300 nan 0.000 0.455 317 S N 1.034 116.874 115.700 0.234 0.000 2.608 317 S HA 0.100 4.569 4.470 -0.001 0.000 0.261 317 S C 0.676 175.357 174.600 0.134 0.000 1.314 317 S CA -0.559 57.727 58.200 0.142 0.000 0.992 317 S CB 0.797 64.054 63.200 0.096 0.000 0.935 317 S HN 0.640 nan 8.310 nan 0.000 0.564 318 Q N 0.567 120.407 119.800 0.067 0.000 2.500 318 Q HA -0.026 4.314 4.340 -0.001 0.000 0.213 318 Q C 1.972 177.968 176.000 -0.007 0.000 0.974 318 Q CA 1.235 57.047 55.803 0.014 0.000 0.918 318 Q CB -0.383 28.355 28.738 0.000 0.000 0.980 318 Q HN 0.924 nan 8.270 nan 0.000 0.505 319 S N -2.111 113.607 115.700 0.030 0.000 2.556 319 S HA 0.296 4.766 4.470 -0.001 0.000 0.216 319 S C 1.271 175.884 174.600 0.023 0.000 0.970 319 S CA 0.417 58.626 58.200 0.016 0.000 0.912 319 S CB 0.638 63.856 63.200 0.031 0.000 0.790 319 S HN 0.364 nan 8.310 nan 0.000 0.504 320 G N 0.804 109.657 108.800 0.088 0.000 2.144 320 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 320 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 320 G C -0.255 174.908 174.900 0.437 0.000 0.988 320 G CA 0.066 45.267 45.100 0.169 0.000 0.659 320 G HN 0.719 nan 8.290 nan 0.000 0.522 321 Q N 0.518 120.514 119.800 0.326 0.000 2.278 321 Q HA 0.702 5.041 4.340 -0.001 0.000 0.257 321 Q C 0.680 176.742 176.000 0.103 0.000 0.928 321 Q CA -0.044 55.908 55.803 0.247 0.000 0.932 321 Q CB 1.024 29.829 28.738 0.113 0.000 1.221 321 Q HN 0.987 nan 8.270 nan 0.000 0.434 322 A N 4.846 127.569 122.820 -0.162 0.000 2.546 322 A HA 0.171 4.490 4.320 -0.001 0.000 0.243 322 A C -0.185 177.163 177.584 -0.394 0.000 1.063 322 A CA -0.029 51.497 52.037 -0.851 0.000 0.757 322 A CB 0.048 18.643 19.000 -0.675 0.000 0.991 322 A HN 0.838 nan 8.150 nan 0.000 0.503 323 L N 2.309 123.300 121.223 -0.386 0.000 2.468 323 L HA 0.184 4.524 4.340 -0.001 0.000 0.254 323 L C 1.957 178.744 176.870 -0.139 0.000 1.171 323 L CA 0.175 54.916 54.840 -0.164 0.000 0.809 323 L CB 0.993 43.001 42.059 -0.085 0.000 1.155 323 L HN 1.004 nan 8.230 nan 0.000 0.473 324 S N -1.283 114.374 115.700 -0.072 0.000 2.442 324 S HA -0.173 4.297 4.470 -0.001 0.000 0.236 324 S C 1.751 176.316 174.600 -0.059 0.000 1.007 324 S CA 1.066 59.233 58.200 -0.055 0.000 0.965 324 S CB -0.530 62.652 63.200 -0.030 0.000 0.773 324 S HN 0.794 nan 8.310 nan 0.000 0.504 325 S N 1.669 117.334 115.700 -0.058 0.000 2.447 325 S HA 0.070 4.540 4.470 -0.001 0.000 0.233 325 S C 1.633 176.177 174.600 -0.094 0.000 1.006 325 S CA 0.669 58.831 58.200 -0.064 0.000 0.957 325 S CB -0.717 62.465 63.200 -0.029 0.000 0.773 325 S HN 0.372 nan 8.310 nan 0.000 0.507 326 L N 3.059 124.233 121.223 -0.083 0.000 2.187 326 L HA -0.056 4.284 4.340 -0.001 0.000 0.213 326 L C 2.534 179.447 176.870 0.072 0.000 1.100 326 L CA 1.744 56.588 54.840 0.006 0.000 0.765 326 L CB -0.849 41.156 42.059 -0.089 0.000 0.904 326 L HN 0.583 nan 8.230 nan 0.000 0.437 327 S N -2.455 113.239 115.700 -0.009 0.000 2.547 327 S HA -0.114 4.356 4.470 -0.001 0.000 0.235 327 S C 1.989 176.562 174.600 -0.045 0.000 0.980 327 S CA 0.788 58.989 58.200 0.002 0.000 0.941 327 S CB -0.946 62.242 63.200 -0.020 0.000 0.763 327 S HN 0.274 nan 8.310 nan 0.000 0.532 328 V N 0.916 120.735 119.914 -0.158 0.000 2.568 328 V HA -0.111 4.009 4.120 -0.001 0.000 0.253 328 V C 1.637 177.546 176.094 -0.309 0.000 1.072 328 V CA 1.647 63.782 62.300 -0.276 0.000 1.084 328 V CB -0.958 30.615 31.823 -0.417 0.000 0.676 328 V HN 0.586 nan 8.190 nan 0.000 0.469 329 F N 0.085 120.015 119.950 -0.034 0.000 2.641 329 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 329 F C 2.349 178.123 175.800 -0.044 0.000 1.146 329 F CA 1.133 59.110 58.000 -0.038 0.000 1.464 329 F CB -0.406 38.569 39.000 -0.042 0.000 1.101 329 F HN 0.276 nan 8.300 nan 0.000 0.585 330 Q N -0.419 119.423 119.800 0.069 0.000 2.425 330 Q HA 0.084 4.424 4.340 -0.001 0.000 0.204 330 Q C 1.241 177.238 176.000 -0.005 0.000 0.933 330 Q CA 0.370 56.191 55.803 0.031 0.000 0.939 330 Q CB 0.187 28.935 28.738 0.015 0.000 1.044 330 Q HN 0.402 nan 8.270 nan 0.000 0.513 331 R N 0.289 120.770 120.500 -0.031 0.000 2.565 331 R HA 0.288 4.627 4.340 -0.001 0.000 0.347 331 R C 0.415 176.684 176.300 -0.053 0.000 1.010 331 R CA -0.020 56.053 56.100 -0.046 0.000 1.126 331 R CB 0.599 30.863 30.300 -0.060 0.000 1.331 331 R HN 0.175 nan 8.270 nan 0.000 0.552 332 I N 0.000 120.545 120.570 -0.042 0.000 2.984 332 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 332 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 332 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494