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_B 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 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 L N 1.801 123.003 121.223 -0.036 0.000 2.416 2 L HA 0.263 4.603 4.340 0.000 0.000 0.272 2 L C 1.540 178.354 176.870 -0.092 0.000 1.161 2 L CA 0.215 55.035 54.840 -0.034 0.000 0.845 2 L CB 1.117 43.174 42.059 -0.004 0.000 1.119 2 L HN 0.500 nan 8.230 nan 0.000 0.464 3 T N 0.975 115.436 114.554 -0.156 0.000 2.851 3 T HA -0.031 4.319 4.350 0.000 0.000 0.262 3 T C -0.153 174.238 174.700 -0.516 0.000 1.043 3 T CA 1.249 63.116 62.100 -0.389 0.000 1.140 3 T CB -0.087 68.423 68.868 -0.595 0.000 0.872 3 T HN 0.257 nan 8.240 nan 0.000 0.446 4 Y N 1.455 121.741 120.300 -0.023 0.000 2.334 4 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 4 Y C 0.273 176.028 175.900 -0.241 0.000 0.960 4 Y CA -1.101 56.942 58.100 -0.094 0.000 1.164 4 Y CB 0.736 39.211 38.460 0.025 0.000 1.155 4 Y HN -0.200 nan 8.280 nan 0.000 0.478 5 R N 2.777 123.203 120.500 -0.123 0.000 2.312 5 R HA 0.640 4.981 4.340 0.000 0.000 0.310 5 R C 0.006 176.103 176.300 -0.337 0.000 1.064 5 R CA -0.485 55.554 56.100 -0.102 0.000 0.983 5 R CB 1.104 31.437 30.300 0.056 0.000 1.139 5 R HN 0.889 nan 8.270 nan 0.000 0.536 6 G N 0.723 109.145 108.800 -0.630 0.000 2.949 6 G HA2 0.666 4.626 3.960 0.000 0.000 0.285 6 G HA3 0.666 4.626 3.960 0.000 0.000 0.285 6 G C -1.039 173.681 174.900 -0.300 0.000 1.395 6 G CA -0.535 44.196 45.100 -0.616 0.000 0.901 6 G HN 0.316 nan 8.290 nan 0.000 0.519 7 V N -2.738 117.164 119.914 -0.021 0.000 3.114 7 V HA 0.725 4.846 4.120 0.000 0.000 0.308 7 V C -1.654 174.607 176.094 0.279 0.000 1.168 7 V CA -1.070 61.345 62.300 0.191 0.000 1.015 7 V CB 2.210 34.060 31.823 0.044 0.000 1.050 7 V HN 0.669 nan 8.190 nan 0.000 0.433 8 D N 3.545 124.127 120.400 0.302 0.000 2.317 8 D HA 0.268 4.908 4.640 0.000 0.000 0.234 8 D C -0.132 176.272 176.300 0.173 0.000 1.112 8 D CA -0.388 53.739 54.000 0.211 0.000 0.840 8 D CB 1.461 42.404 40.800 0.238 0.000 1.078 8 D HN 0.913 nan 8.370 nan 0.000 0.486 9 W N 4.171 125.403 121.300 -0.113 0.000 2.771 9 W HA 0.245 4.905 4.660 0.000 0.000 0.412 9 W C 0.401 176.805 176.519 -0.192 0.000 0.965 9 W CA -0.673 56.569 57.345 -0.170 0.000 2.045 9 W CB -1.455 27.910 29.460 -0.158 0.000 1.176 9 W HN 0.138 nan 8.180 nan 0.000 0.634 10 S N 1.912 117.488 115.700 -0.206 0.000 2.389 10 S HA -0.331 4.139 4.470 0.000 0.000 0.231 10 S C 1.990 176.420 174.600 -0.284 0.000 1.052 10 S CA 2.994 61.001 58.200 -0.321 0.000 1.053 10 S CB -0.737 62.199 63.200 -0.440 0.000 0.886 10 S HN 0.495 nan 8.310 nan 0.000 0.456 11 S N 1.204 116.621 115.700 -0.471 0.000 2.603 11 S HA 0.055 4.525 4.470 0.000 0.000 0.229 11 S C 1.603 175.983 174.600 -0.367 0.000 0.972 11 S CA 0.623 58.490 58.200 -0.555 0.000 0.935 11 S CB -0.517 61.886 63.200 -1.329 0.000 0.769 11 S HN 0.288 nan 8.310 nan 0.000 0.536 12 V N 1.614 121.284 119.914 -0.406 0.000 2.231 12 V HA -0.211 3.909 4.120 0.000 0.000 0.250 12 V C 2.288 178.240 176.094 -0.236 0.000 1.058 12 V CA 2.561 64.645 62.300 -0.359 0.000 1.022 12 V CB -0.738 30.641 31.823 -0.739 0.000 0.640 12 V HN 0.522 nan 8.190 nan 0.000 0.445 13 V N -0.486 119.235 119.914 -0.321 0.000 2.515 13 V HA -0.165 3.955 4.120 0.000 0.000 0.250 13 V C 2.466 178.500 176.094 -0.100 0.000 1.058 13 V CA 1.813 63.964 62.300 -0.249 0.000 1.064 13 V CB -0.088 31.442 31.823 -0.488 0.000 0.675 13 V HN 0.483 nan 8.190 nan 0.000 0.461 14 V N -0.285 119.590 119.914 -0.064 0.000 2.343 14 V HA -0.209 3.911 4.120 0.000 0.000 0.247 14 V C 2.583 178.652 176.094 -0.042 0.000 1.051 14 V CA 1.849 64.095 62.300 -0.090 0.000 1.036 14 V CB -0.520 31.190 31.823 -0.188 0.000 0.654 14 V HN 0.552 nan 8.190 nan 0.000 0.451 15 E N -0.054 120.132 120.200 -0.024 0.000 2.072 15 E HA -0.177 4.173 4.350 0.000 0.000 0.190 15 E C 2.226 178.835 176.600 0.016 0.000 0.982 15 E CA 1.017 57.461 56.400 0.073 0.000 0.803 15 E CB -0.149 29.637 29.700 0.144 0.000 0.755 15 E HN 0.707 nan 8.360 nan 0.000 0.453 16 E N 0.574 120.769 120.200 -0.008 0.000 2.110 16 E HA -0.140 4.210 4.350 0.000 0.000 0.193 16 E C 2.152 178.727 176.600 -0.042 0.000 0.988 16 E CA 0.700 57.079 56.400 -0.035 0.000 0.804 16 E CB -0.111 29.574 29.700 -0.025 0.000 0.745 16 E HN 0.112 nan 8.360 nan 0.000 0.458 17 R N 0.304 120.777 120.500 -0.046 0.000 2.189 17 R HA -0.004 4.336 4.340 0.000 0.000 0.223 17 R C 1.940 178.214 176.300 -0.042 0.000 1.092 17 R CA 0.876 56.948 56.100 -0.047 0.000 0.989 17 R CB -0.036 30.232 30.300 -0.054 0.000 0.876 17 R HN 0.056 nan 8.270 nan 0.000 0.457 18 A N -0.086 122.713 122.820 -0.035 0.000 2.238 18 A HA 0.242 4.562 4.320 0.000 0.000 0.208 18 A C 1.329 178.899 177.584 -0.024 0.000 1.177 18 A CA 0.736 52.739 52.037 -0.056 0.000 0.804 18 A CB 0.026 18.966 19.000 -0.100 0.000 0.823 18 A HN 0.427 nan 8.150 nan 0.000 0.482 19 G N -1.718 107.072 108.800 -0.016 0.000 2.176 19 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 19 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 19 G C 0.171 175.051 174.900 -0.033 0.000 0.986 19 G CA -0.019 45.072 45.100 -0.015 0.000 0.643 19 G HN 0.721 nan 8.290 nan 0.000 0.522 20 V N 1.327 121.203 119.914 -0.063 0.000 2.572 20 V HA 0.515 4.636 4.120 0.000 0.000 0.291 20 V C 0.904 176.795 176.094 -0.338 0.000 1.039 20 V CA 0.946 63.104 62.300 -0.237 0.000 1.055 20 V CB 1.604 33.179 31.823 -0.413 0.000 0.969 20 V HN 0.607 nan 8.190 nan 0.000 0.482 21 S N 5.309 120.828 115.700 -0.301 0.000 2.594 21 S HA 0.530 5.000 4.470 0.000 0.000 0.322 21 S C -0.794 173.700 174.600 -0.176 0.000 1.085 21 S CA -0.623 57.468 58.200 -0.181 0.000 1.116 21 S CB 0.010 63.172 63.200 -0.063 0.000 0.979 21 S HN 0.464 nan 8.310 nan 0.000 0.465 22 Y N 3.636 123.969 120.300 0.054 0.000 2.346 22 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 22 Y C 0.873 176.856 175.900 0.138 0.000 1.178 22 Y CA -0.046 58.117 58.100 0.106 0.000 1.331 22 Y CB 0.765 39.268 38.460 0.072 0.000 1.253 22 Y HN 0.484 nan 8.280 nan 0.000 0.529 23 K N 1.796 122.421 120.400 0.375 0.000 2.426 23 K HA 0.295 4.615 4.320 0.000 0.000 0.251 23 K C -0.691 176.043 176.600 0.224 0.000 0.941 23 K CA -1.265 55.162 56.287 0.234 0.000 0.808 23 K CB 1.865 34.457 32.500 0.154 0.000 1.265 23 K HN 0.463 nan 8.250 nan 0.000 0.432 24 N N 0.438 119.220 118.700 0.137 0.000 2.327 24 N HA 0.016 4.756 4.740 0.000 0.000 0.257 24 N C 0.956 176.479 175.510 0.023 0.000 1.281 24 N CA 0.346 53.441 53.050 0.076 0.000 0.942 24 N CB 0.751 39.272 38.487 0.056 0.000 1.199 24 N HN 0.699 nan 8.380 nan 0.000 0.532 25 T N -1.495 113.047 114.554 -0.021 0.000 2.849 25 T HA -0.193 4.157 4.350 0.000 0.000 0.270 25 T C 0.971 175.666 174.700 -0.007 0.000 1.066 25 T CA 1.491 63.570 62.100 -0.035 0.000 1.130 25 T CB -0.480 68.361 68.868 -0.044 0.000 0.864 25 T HN 0.672 nan 8.240 nan 0.000 0.481 26 N N 1.256 119.960 118.700 0.007 0.000 2.314 26 N HA 0.284 5.024 4.740 0.000 0.000 0.200 26 N C 1.381 176.904 175.510 0.022 0.000 1.135 26 N CA 0.296 53.353 53.050 0.012 0.000 0.835 26 N CB -0.415 38.079 38.487 0.012 0.000 0.989 26 N HN 0.624 nan 8.380 nan 0.000 0.478 27 G N -0.199 108.620 108.800 0.032 0.000 2.148 27 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 27 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 27 G C -0.623 174.307 174.900 0.049 0.000 0.981 27 G CA -0.160 44.965 45.100 0.042 0.000 0.670 27 G HN 0.455 nan 8.290 nan 0.000 0.528 28 N N 1.226 119.957 118.700 0.051 0.000 2.408 28 N HA 0.568 5.308 4.740 0.000 0.000 0.257 28 N C 0.609 176.163 175.510 0.073 0.000 1.064 28 N CA 0.624 53.705 53.050 0.052 0.000 0.952 28 N CB 1.356 39.869 38.487 0.043 0.000 1.093 28 N HN 0.726 nan 8.380 nan 0.000 0.490 29 A N 2.420 125.281 122.820 0.069 0.000 2.567 29 A HA 0.150 4.471 4.320 0.000 0.000 0.240 29 A C 0.435 178.071 177.584 0.087 0.000 1.053 29 A CA 0.422 52.510 52.037 0.084 0.000 0.755 29 A CB -0.004 19.032 19.000 0.060 0.000 0.978 29 A HN 0.738 nan 8.150 nan 0.000 0.507 30 Q N 2.401 122.272 119.800 0.118 0.000 2.527 30 Q HA 0.449 4.789 4.340 0.000 0.000 0.280 30 Q C -3.047 173.037 176.000 0.139 0.000 0.977 30 Q CA -1.699 54.168 55.803 0.107 0.000 0.837 30 Q CB 1.975 30.770 28.738 0.095 0.000 1.454 30 Q HN 0.447 nan 8.270 nan 0.000 0.387 31 P HA -0.024 nan 4.420 nan 0.000 0.265 31 P C 0.347 177.726 177.300 0.132 0.000 1.193 31 P CA -0.151 63.026 63.100 0.129 0.000 0.765 31 P CB 0.540 32.297 31.700 0.095 0.000 0.823 32 L N 4.682 125.990 121.223 0.142 0.000 2.013 32 L HA -0.247 4.094 4.340 0.000 0.000 0.212 32 L C 2.119 179.013 176.870 0.040 0.000 1.073 32 L CA 1.977 56.831 54.840 0.023 0.000 0.753 32 L CB -1.119 40.827 42.059 -0.189 0.000 0.890 32 L HN 0.479 nan 8.230 nan 0.000 0.432 33 E N -1.021 119.234 120.200 0.092 0.000 2.118 33 E HA -0.263 4.087 4.350 0.000 0.000 0.195 33 E C 1.576 178.112 176.600 -0.106 0.000 0.992 33 E CA 1.678 57.987 56.400 -0.152 0.000 0.804 33 E CB -0.902 28.715 29.700 -0.137 0.000 0.741 33 E HN 0.629 nan 8.360 nan 0.000 0.458 34 N N 1.011 119.702 118.700 -0.016 0.000 2.300 34 N HA 0.011 4.751 4.740 0.000 0.000 0.179 34 N C 2.224 177.736 175.510 0.002 0.000 1.016 34 N CA 0.882 53.927 53.050 -0.009 0.000 0.876 34 N CB -0.141 38.357 38.487 0.020 0.000 0.979 34 N HN 0.283 nan 8.380 nan 0.000 0.432 35 I N 1.239 121.831 120.570 0.037 0.000 2.202 35 I HA -0.218 3.952 4.170 0.000 0.000 0.242 35 I C 2.127 178.263 176.117 0.032 0.000 1.091 35 I CA 0.844 62.185 61.300 0.067 0.000 1.368 35 I CB -0.233 37.865 38.000 0.163 0.000 1.058 35 I HN 0.023 nan 8.210 nan 0.000 0.410 36 L N 0.587 121.804 121.223 -0.010 0.000 2.017 36 L HA -0.214 4.126 4.340 0.000 0.000 0.208 36 L C 2.888 179.696 176.870 -0.105 0.000 1.073 36 L CA 1.473 56.265 54.840 -0.081 0.000 0.745 36 L CB -0.812 41.125 42.059 -0.204 0.000 0.894 36 L HN 0.241 nan 8.230 nan 0.000 0.432 37 A N 0.057 122.812 122.820 -0.109 0.000 1.902 37 A HA -0.172 4.149 4.320 0.000 0.000 0.217 37 A C 2.498 180.055 177.584 -0.045 0.000 1.181 37 A CA 1.739 53.722 52.037 -0.090 0.000 0.623 37 A CB -0.718 18.231 19.000 -0.085 0.000 0.818 37 A HN 0.413 nan 8.150 nan 0.000 0.443 38 A N -0.208 122.598 122.820 -0.024 0.000 2.067 38 A HA -0.124 4.196 4.320 0.000 0.000 0.219 38 A C 1.502 179.089 177.584 0.005 0.000 1.158 38 A CA 1.632 53.666 52.037 -0.006 0.000 0.661 38 A CB -0.557 18.445 19.000 0.005 0.000 0.801 38 A HN 0.604 nan 8.150 nan 0.000 0.452 39 N N -1.303 117.405 118.700 0.014 0.000 2.276 39 N HA 0.358 5.098 4.740 0.000 0.000 0.212 39 N C 0.893 176.460 175.510 0.096 0.000 1.127 39 N CA 0.883 53.965 53.050 0.053 0.000 0.834 39 N CB 0.666 39.200 38.487 0.077 0.000 1.014 39 N HN 0.522 nan 8.380 nan 0.000 0.491 40 G N -0.987 107.840 108.800 0.045 0.000 2.213 40 G HA2 -0.269 3.692 3.960 0.000 0.000 0.236 40 G HA3 -0.269 3.692 3.960 0.000 0.000 0.236 40 G C 0.062 174.971 174.900 0.015 0.000 0.991 40 G CA -0.104 45.033 45.100 0.060 0.000 0.629 40 G HN 0.166 nan 8.290 nan 0.000 0.517 41 V N 2.427 122.284 119.914 -0.095 0.000 2.585 41 V HA 0.342 4.462 4.120 0.000 0.000 0.296 41 V C 1.230 177.220 176.094 -0.174 0.000 1.035 41 V CA 0.981 63.122 62.300 -0.265 0.000 1.084 41 V CB 1.325 32.892 31.823 -0.427 0.000 0.953 41 V HN 0.693 nan 8.190 nan 0.000 0.483 42 N N 1.508 120.118 118.700 -0.151 0.000 2.159 42 N HA 0.093 4.834 4.740 0.000 0.000 0.217 42 N C -0.076 175.404 175.510 -0.050 0.000 1.223 42 N CA -0.190 52.805 53.050 -0.090 0.000 0.896 42 N CB 1.059 39.510 38.487 -0.059 0.000 1.064 42 N HN 0.566 nan 8.380 nan 0.000 0.518 43 T N 0.325 114.840 114.554 -0.066 0.000 3.041 43 T HA 0.513 4.863 4.350 0.000 0.000 0.321 43 T C -1.019 173.713 174.700 0.054 0.000 1.184 43 T CA -0.758 61.386 62.100 0.074 0.000 1.050 43 T CB 2.269 71.330 68.868 0.322 0.000 1.159 43 T HN 0.126 nan 8.240 nan 0.000 0.469 44 V N 0.716 120.646 119.914 0.026 0.000 2.555 44 V HA 0.787 4.907 4.120 0.000 0.000 0.302 44 V C -0.176 175.990 176.094 0.120 0.000 1.038 44 V CA -1.198 61.064 62.300 -0.063 0.000 0.887 44 V CB 1.770 33.205 31.823 -0.647 0.000 0.991 44 V HN 0.902 nan 8.190 nan 0.000 0.434 45 R N 2.873 123.440 120.500 0.110 0.000 2.428 45 R HA 0.653 4.993 4.340 0.000 0.000 0.294 45 R C -0.803 175.470 176.300 -0.045 0.000 1.000 45 R CA -0.433 55.534 56.100 -0.223 0.000 0.960 45 R CB 1.424 31.377 30.300 -0.579 0.000 1.076 45 R HN 0.946 nan 8.270 nan 0.000 0.475 46 Q N 3.611 123.322 119.800 -0.148 0.000 2.285 46 Q HA 0.282 4.622 4.340 0.000 0.000 0.269 46 Q C -1.127 174.752 176.000 -0.201 0.000 1.030 46 Q CA -0.962 54.787 55.803 -0.091 0.000 0.788 46 Q CB 2.784 31.527 28.738 0.008 0.000 1.266 46 Q HN 0.612 nan 8.270 nan 0.000 0.438 47 R N 0.146 120.476 120.500 -0.283 0.000 2.390 47 R HA 0.563 4.903 4.340 0.000 0.000 0.291 47 R C -0.743 175.290 176.300 -0.444 0.000 1.070 47 R CA -0.549 55.323 56.100 -0.380 0.000 1.014 47 R CB 0.637 30.540 30.300 -0.661 0.000 1.007 47 R HN 0.189 nan 8.270 nan 0.000 0.466 48 V N 3.493 123.266 119.914 -0.235 0.000 2.409 48 V HA 0.323 4.443 4.120 0.000 0.000 0.291 48 V C -0.738 175.494 176.094 0.229 0.000 1.020 48 V CA -0.755 61.515 62.300 -0.051 0.000 0.848 48 V CB 1.035 32.876 31.823 0.030 0.000 0.990 48 V HN 0.663 nan 8.190 nan 0.000 0.430 49 W N 3.171 124.438 121.300 -0.056 0.000 2.578 49 W HA 0.610 5.270 4.660 0.000 0.000 0.346 49 W C 0.978 177.515 176.519 0.029 0.000 1.075 49 W CA -1.152 56.145 57.345 -0.080 0.000 1.233 49 W CB 1.322 30.670 29.460 -0.187 0.000 1.358 49 W HN 0.302 nan 8.180 nan 0.000 0.574 50 V N 1.837 121.845 119.914 0.156 0.000 2.221 50 V HA -0.198 3.922 4.120 0.000 0.000 0.242 50 V C 0.731 176.903 176.094 0.131 0.000 1.041 50 V CA 1.624 63.978 62.300 0.090 0.000 0.995 50 V CB -0.438 31.199 31.823 -0.311 0.000 0.635 50 V HN 0.520 nan 8.190 nan 0.000 0.448 51 N N 0.042 118.762 118.700 0.033 0.000 2.687 51 N HA 0.247 4.987 4.740 0.000 0.000 0.275 51 N C -2.813 172.711 175.510 0.023 0.000 1.789 51 N CA -0.849 52.230 53.050 0.048 0.000 0.806 51 N CB 1.162 39.672 38.487 0.038 0.000 1.256 51 N HN 0.355 nan 8.380 nan 0.000 0.500 52 P HA 0.054 nan 4.420 nan 0.000 0.268 52 P C 0.814 178.126 177.300 0.020 0.000 1.204 52 P CA -0.020 63.122 63.100 0.071 0.000 0.768 52 P CB 1.315 33.141 31.700 0.209 0.000 0.842 53 A N 4.322 127.145 122.820 0.005 0.000 1.892 53 A HA -0.234 4.086 4.320 0.000 0.000 0.218 53 A C 1.493 179.068 177.584 -0.015 0.000 1.188 53 A CA 2.292 54.327 52.037 -0.004 0.000 0.631 53 A CB -1.281 17.716 19.000 -0.005 0.000 0.822 53 A HN 0.642 nan 8.150 nan 0.000 0.447 54 D N -2.620 117.764 120.400 -0.027 0.000 2.340 54 D HA 0.314 4.954 4.640 0.000 0.000 0.220 54 D C 1.194 177.433 176.300 -0.101 0.000 1.039 54 D CA 1.022 54.987 54.000 -0.058 0.000 0.866 54 D CB -0.459 40.302 40.800 -0.065 0.000 0.913 54 D HN 0.799 nan 8.370 nan 0.000 0.523 55 G N 0.093 108.837 108.800 -0.094 0.000 2.284 55 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 55 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 55 G C 0.183 174.909 174.900 -0.291 0.000 0.997 55 G CA 0.061 45.089 45.100 -0.119 0.000 0.621 55 G HN 0.430 nan 8.290 nan 0.000 0.534 56 N N 0.808 119.203 118.700 -0.508 0.000 2.411 56 N HA 0.266 5.007 4.740 0.000 0.000 0.261 56 N C 0.713 175.371 175.510 -1.421 0.000 1.248 56 N CA 1.090 53.412 53.050 -1.213 0.000 0.885 56 N CB -0.024 37.628 38.487 -1.390 0.000 1.062 56 N HN 0.524 nan 8.380 nan 0.000 0.471 57 Y N -2.805 116.634 120.300 -1.435 0.000 4.879 57 Y HA -0.324 4.226 4.550 0.000 0.000 0.247 57 Y C 0.907 176.518 175.900 -0.483 0.000 0.985 57 Y CA 0.361 57.810 58.100 -1.085 0.000 2.000 57 Y CB -2.674 34.826 38.460 -1.599 0.000 1.519 57 Y HN 0.681 nan 8.280 nan 0.000 0.613 58 N N -0.611 117.986 118.700 -0.172 0.000 2.327 58 N HA 0.336 5.076 4.740 0.000 0.000 0.257 58 N C 1.077 176.641 175.510 0.091 0.000 1.281 58 N CA -0.293 52.776 53.050 0.032 0.000 0.942 58 N CB 0.753 39.267 38.487 0.044 0.000 1.199 58 N HN 0.071 nan 8.380 nan 0.000 0.532 59 L N 0.411 121.716 121.223 0.137 0.000 2.042 59 L HA -0.173 4.167 4.340 0.000 0.000 0.210 59 L C 1.589 178.509 176.870 0.083 0.000 1.076 59 L CA 1.849 56.763 54.840 0.123 0.000 0.749 59 L CB -0.945 41.197 42.059 0.138 0.000 0.893 59 L HN 0.621 nan 8.230 nan 0.000 0.432 60 D N -1.751 118.693 120.400 0.073 0.000 2.117 60 D HA -0.265 4.376 4.640 0.000 0.000 0.197 60 D C 2.012 178.330 176.300 0.030 0.000 0.987 60 D CA 1.533 55.557 54.000 0.041 0.000 0.829 60 D CB -0.310 40.509 40.800 0.031 0.000 0.961 60 D HN 0.470 nan 8.370 nan 0.000 0.460 61 Y N 1.949 122.192 120.300 -0.096 0.000 2.165 61 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 61 Y C 1.938 177.749 175.900 -0.147 0.000 1.155 61 Y CA 1.547 59.555 58.100 -0.154 0.000 1.164 61 Y CB -0.237 38.087 38.460 -0.226 0.000 0.978 61 Y HN -0.079 nan 8.280 nan 0.000 0.513 62 N N 0.327 119.105 118.700 0.130 0.000 2.188 62 N HA -0.153 4.587 4.740 0.000 0.000 0.184 62 N C 1.933 177.431 175.510 -0.020 0.000 1.018 62 N CA 1.714 54.790 53.050 0.044 0.000 0.858 62 N CB -0.184 38.331 38.487 0.046 0.000 0.989 62 N HN 0.441 nan 8.380 nan 0.000 0.426 63 I N 1.246 121.808 120.570 -0.013 0.000 2.315 63 I HA -0.206 3.965 4.170 0.000 0.000 0.248 63 I C 2.418 178.509 176.117 -0.045 0.000 1.117 63 I CA 0.627 61.919 61.300 -0.014 0.000 1.404 63 I CB -0.229 37.770 38.000 -0.001 0.000 1.071 63 I HN 0.042 nan 8.210 nan 0.000 0.419 64 A N 1.661 124.421 122.820 -0.100 0.000 1.883 64 A HA -0.211 4.110 4.320 0.000 0.000 0.217 64 A C 2.286 179.783 177.584 -0.146 0.000 1.186 64 A CA 2.059 54.012 52.037 -0.139 0.000 0.624 64 A CB -0.916 17.954 19.000 -0.217 0.000 0.822 64 A HN 0.594 nan 8.150 nan 0.000 0.444 65 I N -3.191 117.242 120.570 -0.229 0.000 2.617 65 I HA 0.093 4.264 4.170 0.000 0.000 0.256 65 I C 2.326 178.533 176.117 0.149 0.000 1.167 65 I CA 1.137 62.341 61.300 -0.161 0.000 1.469 65 I CB -0.448 37.234 38.000 -0.531 0.000 1.098 65 I HN 0.174 nan 8.210 nan 0.000 0.436 66 A N 2.073 124.947 122.820 0.089 0.000 1.933 66 A HA -0.150 4.170 4.320 0.000 0.000 0.218 66 A C 2.402 180.040 177.584 0.091 0.000 1.175 66 A CA 1.605 53.718 52.037 0.125 0.000 0.628 66 A CB -0.495 18.544 19.000 0.066 0.000 0.814 66 A HN 0.447 nan 8.150 nan 0.000 0.444 67 K N -0.624 119.806 120.400 0.050 0.000 2.097 67 K HA -0.112 4.208 4.320 0.000 0.000 0.206 67 K C 2.304 178.934 176.600 0.051 0.000 1.049 67 K CA 1.414 57.722 56.287 0.034 0.000 0.933 67 K CB -0.169 32.337 32.500 0.010 0.000 0.717 67 K HN 0.398 nan 8.250 nan 0.000 0.442 68 R N 0.304 120.856 120.500 0.086 0.000 2.075 68 R HA -0.083 4.257 4.340 0.000 0.000 0.232 68 R C 2.381 178.750 176.300 0.115 0.000 1.126 68 R CA 1.239 57.411 56.100 0.120 0.000 0.963 68 R CB -0.308 30.106 30.300 0.189 0.000 0.858 68 R HN 0.174 nan 8.270 nan 0.000 0.435 69 A N 1.525 124.432 122.820 0.144 0.000 1.877 69 A HA -0.223 4.097 4.320 0.000 0.000 0.216 69 A C 2.061 179.619 177.584 -0.043 0.000 1.186 69 A CA 1.561 53.570 52.037 -0.048 0.000 0.620 69 A CB -0.422 18.545 19.000 -0.056 0.000 0.822 69 A HN 0.242 nan 8.150 nan 0.000 0.443 70 K N -0.236 120.168 120.400 0.006 0.000 2.063 70 K HA -0.132 4.188 4.320 0.000 0.000 0.208 70 K C 2.038 178.635 176.600 -0.005 0.000 1.048 70 K CA 1.372 57.660 56.287 0.001 0.000 0.928 70 K CB -0.344 32.165 32.500 0.016 0.000 0.713 70 K HN 0.364 nan 8.250 nan 0.000 0.442 71 A N 0.517 123.339 122.820 0.004 0.000 2.067 71 A HA -0.010 4.310 4.320 0.000 0.000 0.219 71 A C 2.016 179.593 177.584 -0.011 0.000 1.158 71 A CA 1.569 53.607 52.037 0.001 0.000 0.661 71 A CB -0.410 18.597 19.000 0.012 0.000 0.801 71 A HN 0.461 nan 8.150 nan 0.000 0.452 72 A N -1.813 120.990 122.820 -0.028 0.000 2.275 72 A HA 0.442 4.763 4.320 0.000 0.000 0.212 72 A C 1.629 179.178 177.584 -0.058 0.000 1.201 72 A CA 1.010 53.019 52.037 -0.048 0.000 0.843 72 A CB -0.818 18.132 19.000 -0.083 0.000 0.873 72 A HN 1.802 nan 8.150 nan 0.000 0.492 73 G N -0.882 107.891 108.800 -0.045 0.000 2.147 73 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 73 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 73 G C -0.052 174.815 174.900 -0.054 0.000 1.005 73 G CA 0.365 45.441 45.100 -0.040 0.000 0.713 73 G HN 0.459 nan 8.290 nan 0.000 0.515 74 L N 0.585 121.761 121.223 -0.079 0.000 2.309 74 L HA 0.690 5.030 4.340 0.000 0.000 0.282 74 L C 1.312 178.156 176.870 -0.043 0.000 1.036 74 L CA -0.535 54.247 54.840 -0.097 0.000 0.806 74 L CB 1.478 43.411 42.059 -0.209 0.000 1.220 74 L HN 0.184 nan 8.230 nan 0.000 0.429 75 G N 1.809 110.613 108.800 0.007 0.000 2.572 75 G HA2 0.477 4.437 3.960 0.000 0.000 0.261 75 G HA3 0.477 4.437 3.960 0.000 0.000 0.261 75 G C -0.661 174.284 174.900 0.074 0.000 1.197 75 G CA -0.311 44.828 45.100 0.066 0.000 0.870 75 G HN 0.319 nan 8.290 nan 0.000 0.548 76 V N 1.325 121.295 119.914 0.092 0.000 2.540 76 V HA 0.313 4.433 4.120 0.000 0.000 0.302 76 V C -1.161 175.017 176.094 0.140 0.000 1.035 76 V CA -0.881 61.481 62.300 0.103 0.000 0.873 76 V CB 1.603 33.472 31.823 0.076 0.000 0.992 76 V HN 0.673 nan 8.190 nan 0.000 0.428 77 Y N 6.073 126.354 120.300 -0.032 0.000 2.402 77 Y HA 0.560 5.111 4.550 0.000 0.000 0.332 77 Y C -0.663 175.145 175.900 -0.154 0.000 0.960 77 Y CA -2.151 55.866 58.100 -0.137 0.000 1.228 77 Y CB 0.933 39.229 38.460 -0.273 0.000 1.120 77 Y HN 0.421 nan 8.280 nan 0.000 0.491 78 I N 6.016 126.677 120.570 0.151 0.000 2.371 78 I HA 0.102 4.272 4.170 0.000 0.000 0.290 78 I C -0.144 175.900 176.117 -0.122 0.000 1.028 78 I CA -0.118 61.102 61.300 -0.133 0.000 1.345 78 I CB 1.035 38.822 38.000 -0.355 0.000 1.407 78 I HN 0.577 nan 8.210 nan 0.000 0.501 79 D N 7.385 127.661 120.400 -0.207 0.000 2.472 79 D HA 0.248 4.888 4.640 0.000 0.000 0.234 79 D C -0.759 175.536 176.300 -0.008 0.000 1.088 79 D CA -0.412 53.561 54.000 -0.044 0.000 0.882 79 D CB 0.199 40.971 40.800 -0.047 0.000 1.037 79 D HN 0.010 nan 8.370 nan 0.000 0.520 80 F N 2.488 122.441 119.950 0.004 0.000 2.502 80 F HA 0.167 4.694 4.527 0.000 0.000 0.371 80 F C 1.907 177.607 175.800 -0.168 0.000 1.083 80 F CA -0.009 57.882 58.000 -0.182 0.000 1.174 80 F CB 0.765 39.362 39.000 -0.673 0.000 1.096 80 F HN 0.512 nan 8.300 nan 0.000 0.545 81 H N 3.056 122.162 119.070 0.060 0.000 2.551 81 H HA -0.039 4.517 4.556 0.000 0.000 0.266 81 H C -0.008 175.322 175.328 0.004 0.000 0.964 81 H CA 0.121 56.193 56.048 0.040 0.000 1.180 81 H CB 0.156 29.990 29.762 0.120 0.000 1.408 81 H HN 0.551 nan 8.280 nan 0.000 0.563 82 Y N 0.976 121.375 120.300 0.164 0.000 3.037 82 Y HA -0.248 4.302 4.550 0.000 0.000 0.204 82 Y C 0.317 176.007 175.900 -0.351 0.000 1.275 82 Y CA 0.658 58.674 58.100 -0.140 0.000 1.066 82 Y CB -1.995 36.449 38.460 -0.027 0.000 1.305 82 Y HN 0.089 nan 8.280 nan 0.000 0.499 83 S N -1.317 114.236 115.700 -0.244 0.000 2.611 83 S HA 0.497 4.967 4.470 0.000 0.000 0.268 83 S C 0.212 174.544 174.600 -0.446 0.000 1.156 83 S CA -0.571 57.388 58.200 -0.401 0.000 0.817 83 S CB 1.264 64.247 63.200 -0.362 0.000 1.122 83 S HN 0.106 nan 8.310 nan 0.000 0.466 84 D N 1.126 121.246 120.400 -0.468 0.000 2.349 84 D HA 0.211 4.851 4.640 0.000 0.000 0.215 84 D C 0.622 176.508 176.300 -0.691 0.000 1.016 84 D CA 0.724 54.495 54.000 -0.383 0.000 0.870 84 D CB 0.713 41.353 40.800 -0.267 0.000 0.917 84 D HN 0.425 nan 8.370 nan 0.000 0.524 85 T N -1.708 112.193 114.554 -1.088 0.000 2.647 85 T HA 0.291 4.642 4.350 0.000 0.000 0.295 85 T C -1.397 172.338 174.700 -1.609 0.000 1.126 85 T CA -0.803 60.244 62.100 -1.754 0.000 1.040 85 T CB 0.236 68.633 68.868 -0.784 0.000 1.472 85 T HN -0.092 nan 8.240 nan 0.000 0.500 86 W N 1.843 122.549 121.300 -0.990 0.000 2.435 86 W HA 0.415 5.076 4.660 0.000 0.000 0.337 86 W C 0.528 176.946 176.519 -0.168 0.000 1.300 86 W CA -0.150 57.071 57.345 -0.207 0.000 1.298 86 W CB -0.112 29.320 29.460 -0.047 0.000 1.217 86 W HN 0.687 nan 8.180 nan 0.000 0.565 87 A N 3.928 126.908 122.820 0.266 0.000 2.303 87 A HA 0.712 5.033 4.320 0.000 0.000 0.320 87 A C -0.693 176.819 177.584 -0.120 0.000 1.192 87 A CA -0.591 51.404 52.037 -0.071 0.000 0.821 87 A CB 0.729 19.616 19.000 -0.189 0.000 1.188 87 A HN 0.629 nan 8.150 nan 0.000 0.492 88 D N 1.356 121.677 120.400 -0.132 0.000 2.759 88 D HA 0.491 5.132 4.640 0.000 0.000 0.321 88 D C -2.744 173.484 176.300 -0.120 0.000 1.267 88 D CA -1.250 52.675 54.000 -0.124 0.000 0.933 88 D CB 0.357 41.121 40.800 -0.059 0.000 1.431 88 D HN 0.048 nan 8.370 nan 0.000 0.504 89 P HA 0.041 nan 4.420 nan 0.000 0.223 89 P C 0.621 178.013 177.300 0.152 0.000 1.144 89 P CA 1.768 64.889 63.100 0.034 0.000 0.783 89 P CB 0.120 31.822 31.700 0.003 0.000 0.771 90 A N -2.269 120.584 122.820 0.054 0.000 2.390 90 A HA 0.175 4.495 4.320 0.000 0.000 0.232 90 A C -0.229 177.066 177.584 -0.481 0.000 1.233 90 A CA 0.233 52.250 52.037 -0.032 0.000 0.907 90 A CB -0.470 18.445 19.000 -0.141 0.000 0.967 90 A HN 0.195 nan 8.150 nan 0.000 0.512 91 H N -0.647 118.220 119.070 -0.338 0.000 3.149 91 H HA 0.467 5.023 4.556 0.000 0.000 0.334 91 H C -1.045 173.779 175.328 -0.839 0.000 1.000 91 H CA -0.444 55.284 56.048 -0.533 0.000 1.415 91 H CB 1.008 30.631 29.762 -0.231 0.000 1.819 91 H HN 0.063 nan 8.280 nan 0.000 0.486 92 Q N 2.592 121.653 119.800 -1.232 0.000 3.048 92 Q HA 0.186 4.527 4.340 0.000 0.000 0.337 92 Q C -0.560 175.065 176.000 -0.625 0.000 0.845 92 Q CA -0.291 54.904 55.803 -1.013 0.000 0.942 92 Q CB 1.224 29.037 28.738 -1.542 0.000 1.454 92 Q HN 0.659 nan 8.270 nan 0.000 0.392 93 T N 1.515 115.847 114.554 -0.370 0.000 2.853 93 T HA 0.124 4.475 4.350 0.000 0.000 0.298 93 T C 0.641 175.205 174.700 -0.226 0.000 0.978 93 T CA -0.116 61.858 62.100 -0.209 0.000 1.152 93 T CB 0.207 68.977 68.868 -0.164 0.000 0.914 93 T HN 0.314 nan 8.240 nan 0.000 0.539 94 M N 5.935 125.448 119.600 -0.144 0.000 2.261 94 M HA 0.148 4.628 4.480 0.000 0.000 0.350 94 M C -2.307 173.805 176.300 -0.312 0.000 1.343 94 M CA -1.503 53.694 55.300 -0.172 0.000 1.003 94 M CB 0.019 32.600 32.600 -0.031 0.000 1.848 94 M HN 0.252 nan 8.290 nan 0.000 0.456 95 P HA 0.171 nan 4.420 nan 0.000 0.268 95 P C -1.332 175.709 177.300 -0.430 0.000 1.205 95 P CA -0.133 62.507 63.100 -0.765 0.000 0.771 95 P CB 0.461 31.129 31.700 -1.720 0.000 0.858 96 A N 2.870 125.544 122.820 -0.243 0.000 2.511 96 A HA 0.419 4.739 4.320 0.000 0.000 0.242 96 A C 1.572 179.185 177.584 0.049 0.000 1.069 96 A CA 0.833 52.826 52.037 -0.073 0.000 0.763 96 A CB -1.293 17.677 19.000 -0.050 0.000 1.001 96 A HN 0.865 nan 8.150 nan 0.000 0.498 97 G N 0.566 109.432 108.800 0.111 0.000 2.225 97 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 97 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 97 G C -0.044 175.037 174.900 0.302 0.000 0.988 97 G CA 0.318 45.529 45.100 0.185 0.000 0.625 97 G HN 0.763 nan 8.290 nan 0.000 0.527 98 W N 3.113 124.397 121.300 -0.026 0.000 2.261 98 W HA 0.575 5.236 4.660 0.000 0.000 0.323 98 W C -1.199 175.314 176.519 -0.011 0.000 1.243 98 W CA -2.095 55.235 57.345 -0.026 0.000 1.210 98 W CB 0.137 29.569 29.460 -0.047 0.000 1.149 98 W HN 0.066 nan 8.180 nan 0.000 0.562 99 P HA 0.134 nan 4.420 nan 0.000 0.274 99 P C 0.102 177.469 177.300 0.113 0.000 1.231 99 P CA -0.069 63.089 63.100 0.096 0.000 0.790 99 P CB 1.589 33.315 31.700 0.042 0.000 0.951 100 S N -0.508 115.243 115.700 0.084 0.000 2.456 100 S HA -0.026 4.444 4.470 0.000 0.000 0.224 100 S C 0.693 175.329 174.600 0.060 0.000 1.035 100 S CA 0.143 58.389 58.200 0.077 0.000 0.940 100 S CB -0.359 62.877 63.200 0.059 0.000 0.799 100 S HN 0.692 nan 8.310 nan 0.000 0.508 101 D N 1.857 122.286 120.400 0.048 0.000 2.424 101 D HA 0.000 4.640 4.640 0.000 0.000 0.244 101 D C 1.181 177.505 176.300 0.040 0.000 1.134 101 D CA -0.282 53.739 54.000 0.036 0.000 0.881 101 D CB 1.010 41.828 40.800 0.030 0.000 1.191 101 D HN 0.022 nan 8.370 nan 0.000 0.445 102 I N 2.175 122.762 120.570 0.029 0.000 2.151 102 I HA -0.331 3.839 4.170 0.000 0.000 0.243 102 I C 1.314 177.449 176.117 0.029 0.000 1.080 102 I CA 1.777 63.094 61.300 0.028 0.000 1.339 102 I CB -0.363 37.643 38.000 0.011 0.000 1.039 102 I HN 0.365 nan 8.210 nan 0.000 0.409 103 D N 0.538 120.949 120.400 0.019 0.000 2.087 103 D HA -0.189 4.452 4.640 0.000 0.000 0.192 103 D C 2.010 178.352 176.300 0.069 0.000 0.993 103 D CA 1.543 55.550 54.000 0.013 0.000 0.828 103 D CB -0.474 40.325 40.800 -0.001 0.000 0.968 103 D HN 0.401 nan 8.370 nan 0.000 0.448 104 N N 0.045 118.800 118.700 0.092 0.000 2.270 104 N HA -0.090 4.650 4.740 0.000 0.000 0.181 104 N C 1.843 177.409 175.510 0.092 0.000 1.016 104 N CA 0.219 53.350 53.050 0.135 0.000 0.870 104 N CB -0.201 38.338 38.487 0.087 0.000 0.979 104 N HN 0.142 nan 8.380 nan 0.000 0.431 105 L N 1.299 122.560 121.223 0.063 0.000 2.056 105 L HA -0.016 4.324 4.340 0.000 0.000 0.207 105 L C 2.076 178.969 176.870 0.038 0.000 1.078 105 L CA 1.529 56.394 54.840 0.043 0.000 0.749 105 L CB -0.816 41.295 42.059 0.085 0.000 0.901 105 L HN -0.040 nan 8.230 nan 0.000 0.433 106 S N -1.296 114.449 115.700 0.074 0.000 2.382 106 S HA -0.214 4.256 4.470 0.000 0.000 0.228 106 S C 1.563 176.264 174.600 0.167 0.000 1.027 106 S CA 1.355 59.608 58.200 0.088 0.000 0.991 106 S CB -0.639 62.594 63.200 0.056 0.000 0.823 106 S HN 0.660 nan 8.310 nan 0.000 0.469 107 W N 2.658 123.928 121.300 -0.051 0.000 2.409 107 W HA 0.096 4.756 4.660 0.000 0.000 0.299 107 W C 2.162 178.644 176.519 -0.060 0.000 1.203 107 W CA 0.745 58.067 57.345 -0.040 0.000 1.298 107 W CB -0.598 28.824 29.460 -0.063 0.000 1.127 107 W HN 0.082 nan 8.180 nan 0.000 0.528 108 K N 0.658 121.043 120.400 -0.026 0.000 2.026 108 K HA -0.183 4.138 4.320 0.000 0.000 0.208 108 K C 2.097 178.423 176.600 -0.456 0.000 1.048 108 K CA 1.373 57.416 56.287 -0.407 0.000 0.929 108 K CB -1.220 30.865 32.500 -0.691 0.000 0.713 108 K HN 0.222 nan 8.250 nan 0.000 0.439 109 L N 0.463 121.507 121.223 -0.299 0.000 2.046 109 L HA -0.178 4.162 4.340 0.000 0.000 0.208 109 L C 2.308 179.189 176.870 0.018 0.000 1.077 109 L CA 1.773 56.509 54.840 -0.174 0.000 0.747 109 L CB -0.894 41.105 42.059 -0.101 0.000 0.896 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 Y N 0.222 120.527 120.300 0.008 0.000 2.145 110 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 110 Y C 2.383 178.317 175.900 0.057 0.000 1.145 110 Y CA 2.064 60.214 58.100 0.084 0.000 1.148 110 Y CB -0.316 38.254 38.460 0.183 0.000 0.981 110 Y HN 0.318 nan 8.280 nan 0.000 0.507 111 N N -0.273 118.499 118.700 0.121 0.000 2.069 111 N HA -0.261 4.480 4.740 0.000 0.000 0.191 111 N C 1.730 177.180 175.510 -0.100 0.000 1.031 111 N CA 1.868 54.892 53.050 -0.043 0.000 0.852 111 N CB -1.201 37.216 38.487 -0.117 0.000 1.018 111 N HN 0.601 nan 8.380 nan 0.000 0.423 112 Y N 1.768 121.960 120.300 -0.179 0.000 2.145 112 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 112 Y C 2.251 178.105 175.900 -0.076 0.000 1.145 112 Y CA 1.920 59.976 58.100 -0.074 0.000 1.148 112 Y CB -0.745 37.737 38.460 0.037 0.000 0.981 112 Y HN -0.007 nan 8.280 nan 0.000 0.507 113 T N 1.419 115.855 114.554 -0.196 0.000 2.708 113 T HA -0.188 4.162 4.350 0.000 0.000 0.266 113 T C 1.787 176.310 174.700 -0.295 0.000 1.037 113 T CA 1.481 63.376 62.100 -0.342 0.000 1.146 113 T CB -0.701 68.096 68.868 -0.119 0.000 0.865 113 T HN 0.340 nan 8.240 nan 0.000 0.435 114 L N 1.800 122.827 121.223 -0.325 0.000 2.012 114 L HA -0.084 4.256 4.340 0.000 0.000 0.210 114 L C 2.078 178.838 176.870 -0.184 0.000 1.073 114 L CA 2.098 56.761 54.840 -0.295 0.000 0.748 114 L CB -0.918 40.865 42.059 -0.459 0.000 0.891 114 L HN 0.192 nan 8.230 nan 0.000 0.431 115 D N -0.695 119.591 120.400 -0.190 0.000 2.104 115 D HA -0.211 4.429 4.640 0.000 0.000 0.194 115 D C 2.103 178.328 176.300 -0.125 0.000 0.994 115 D CA 1.646 55.568 54.000 -0.131 0.000 0.830 115 D CB -0.114 40.618 40.800 -0.113 0.000 0.959 115 D HN 0.467 nan 8.370 nan 0.000 0.452 116 A N 0.486 123.173 122.820 -0.222 0.000 1.877 116 A HA 0.000 4.320 4.320 0.000 0.000 0.216 116 A C 2.413 180.008 177.584 0.018 0.000 1.186 116 A CA 2.381 54.349 52.037 -0.115 0.000 0.620 116 A CB -1.236 17.649 19.000 -0.191 0.000 0.822 116 A HN 0.358 nan 8.150 nan 0.000 0.443 117 A N 0.255 123.085 122.820 0.017 0.000 1.908 117 A HA -0.220 4.100 4.320 0.000 0.000 0.218 117 A C 1.933 179.529 177.584 0.020 0.000 1.181 117 A CA 1.886 53.954 52.037 0.053 0.000 0.627 117 A CB -0.657 18.363 19.000 0.033 0.000 0.818 117 A HN 0.557 nan 8.150 nan 0.000 0.445 118 N N -0.029 118.666 118.700 -0.009 0.000 2.188 118 N HA -0.109 4.631 4.740 0.000 0.000 0.184 118 N C 1.596 177.109 175.510 0.005 0.000 1.018 118 N CA 1.448 54.496 53.050 -0.003 0.000 0.858 118 N CB -0.324 38.155 38.487 -0.013 0.000 0.989 118 N HN 0.574 nan 8.380 nan 0.000 0.426 119 K N 0.582 120.984 120.400 0.003 0.000 2.097 119 K HA 0.022 4.343 4.320 0.000 0.000 0.205 119 K C 2.078 178.689 176.600 0.019 0.000 1.050 119 K CA 0.567 56.860 56.287 0.011 0.000 0.938 119 K CB -0.082 32.425 32.500 0.012 0.000 0.718 119 K HN 0.118 nan 8.250 nan 0.000 0.442 120 L N 0.754 121.993 121.223 0.027 0.000 2.027 120 L HA -0.224 4.116 4.340 0.000 0.000 0.206 120 L C 2.752 179.636 176.870 0.023 0.000 1.074 120 L CA 1.128 55.985 54.840 0.028 0.000 0.745 120 L CB -0.371 41.711 42.059 0.038 0.000 0.898 120 L HN 0.167 nan 8.230 nan 0.000 0.433 121 Q N 0.594 120.407 119.800 0.022 0.000 2.061 121 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 121 Q C 1.890 177.899 176.000 0.016 0.000 0.984 121 Q CA 1.901 57.715 55.803 0.019 0.000 0.846 121 Q CB -0.272 28.477 28.738 0.019 0.000 0.902 121 Q HN 0.385 nan 8.270 nan 0.000 0.421 122 N N -0.316 118.392 118.700 0.014 0.000 2.364 122 N HA -0.092 4.648 4.740 0.000 0.000 0.183 122 N C 0.873 176.390 175.510 0.011 0.000 1.022 122 N CA 1.221 54.279 53.050 0.012 0.000 0.883 122 N CB -0.190 38.303 38.487 0.010 0.000 0.965 122 N HN 0.408 nan 8.380 nan 0.000 0.438 123 A N -0.087 122.740 122.820 0.012 0.000 2.275 123 A HA 0.419 4.739 4.320 0.000 0.000 0.212 123 A C 1.420 179.011 177.584 0.011 0.000 1.201 123 A CA 0.590 52.633 52.037 0.010 0.000 0.843 123 A CB -0.236 18.770 19.000 0.010 0.000 0.873 123 A HN 0.272 nan 8.150 nan 0.000 0.492 124 G N -0.642 108.166 108.800 0.013 0.000 2.143 124 G HA2 -0.183 3.778 3.960 0.000 0.000 0.248 124 G HA3 -0.183 3.778 3.960 0.000 0.000 0.248 124 G C -0.111 174.800 174.900 0.017 0.000 0.991 124 G CA 0.271 45.379 45.100 0.014 0.000 0.689 124 G HN 0.351 nan 8.290 nan 0.000 0.522 125 I N 0.609 121.190 120.570 0.019 0.000 2.328 125 I HA 0.406 4.576 4.170 0.000 0.000 0.287 125 I C -0.010 176.122 176.117 0.025 0.000 1.012 125 I CA -0.670 60.644 61.300 0.023 0.000 1.195 125 I CB 1.325 39.339 38.000 0.024 0.000 1.350 125 I HN 0.065 nan 8.210 nan 0.000 0.464 126 Q N 7.756 127.572 119.800 0.027 0.000 2.571 126 Q HA 0.358 4.699 4.340 0.000 0.000 0.243 126 Q C -2.257 173.763 176.000 0.034 0.000 1.055 126 Q CA -1.509 54.312 55.803 0.029 0.000 0.815 126 Q CB 1.120 29.874 28.738 0.027 0.000 1.151 126 Q HN 0.395 nan 8.270 nan 0.000 0.519 127 P HA -0.066 nan 4.420 nan 0.000 0.267 127 P C 0.409 177.730 177.300 0.034 0.000 1.200 127 P CA 0.131 63.252 63.100 0.034 0.000 0.772 127 P CB 1.165 32.875 31.700 0.017 0.000 0.855 128 T N -0.335 114.248 114.554 0.048 0.000 3.043 128 T HA 0.169 4.519 4.350 0.000 0.000 0.263 128 T C 0.937 175.612 174.700 -0.043 0.000 1.094 128 T CA 0.538 62.673 62.100 0.058 0.000 1.127 128 T CB -0.148 68.824 68.868 0.173 0.000 0.905 128 T HN 0.358 nan 8.240 nan 0.000 0.490 129 I N 0.679 121.177 120.570 -0.120 0.000 2.722 129 I HA 0.550 4.720 4.170 0.000 0.000 0.295 129 I C -1.518 174.493 176.117 -0.176 0.000 1.161 129 I CA -1.425 59.703 61.300 -0.286 0.000 1.032 129 I CB 3.028 40.582 38.000 -0.743 0.000 1.244 129 I HN -0.181 nan 8.210 nan 0.000 0.421 130 V N 3.549 123.383 119.914 -0.132 0.000 2.569 130 V HA 0.355 4.475 4.120 0.000 0.000 0.301 130 V C -0.220 175.901 176.094 0.044 0.000 1.044 130 V CA -0.597 61.702 62.300 -0.002 0.000 0.874 130 V CB 2.100 33.979 31.823 0.092 0.000 1.002 130 V HN 0.848 nan 8.190 nan 0.000 0.424 131 S N 5.286 121.060 115.700 0.123 0.000 2.480 131 S HA 0.666 5.137 4.470 0.000 0.000 0.286 131 S C -0.106 174.643 174.600 0.247 0.000 1.180 131 S CA -0.675 57.625 58.200 0.166 0.000 1.075 131 S CB 1.106 64.443 63.200 0.229 0.000 0.996 131 S HN 0.779 nan 8.310 nan 0.000 0.487 132 I N 0.975 121.707 120.570 0.271 0.000 2.206 132 I HA 0.709 4.879 4.170 0.000 0.000 0.292 132 I C 0.610 176.952 176.117 0.376 0.000 1.156 132 I CA -0.235 61.314 61.300 0.416 0.000 1.356 132 I CB -1.069 37.189 38.000 0.429 0.000 1.494 132 I HN 1.074 nan 8.210 nan 0.000 0.601 133 G N 4.083 112.998 108.800 0.193 0.000 2.539 133 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 133 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 133 G C -1.715 173.197 174.900 0.020 0.000 1.258 133 G CA -0.943 44.243 45.100 0.143 0.000 0.846 133 G HN 0.825 nan 8.290 nan 0.000 0.647 134 N N 0.407 119.018 118.700 -0.147 0.000 2.399 134 N HA 0.513 5.253 4.740 0.000 0.000 0.280 134 N C 0.285 175.536 175.510 -0.432 0.000 1.008 134 N CA -0.102 52.781 53.050 -0.278 0.000 0.894 134 N CB 0.906 38.969 38.487 -0.707 0.000 1.273 134 N HN 0.793 nan 8.380 nan 0.000 0.486 135 E N 2.442 122.174 120.200 -0.780 0.000 2.183 135 E HA -0.205 4.145 4.350 0.000 0.000 0.196 135 E C 0.071 176.435 176.600 -0.393 0.000 1.364 135 E CA 0.456 56.438 56.400 -0.696 0.000 0.700 135 E CB -1.259 28.140 29.700 -0.502 0.000 1.106 135 E HN 0.668 nan 8.360 nan 0.000 0.347 136 I N -2.095 118.255 120.570 -0.366 0.000 3.784 136 I HA 0.091 4.262 4.170 0.000 0.000 0.314 136 I C 1.786 177.788 176.117 -0.192 0.000 1.401 136 I CA -0.137 61.056 61.300 -0.178 0.000 1.254 136 I CB -0.160 37.818 38.000 -0.036 0.000 1.165 136 I HN 0.090 nan 8.210 nan 0.000 0.420 137 R N 2.250 122.583 120.500 -0.278 0.000 2.152 137 R HA -0.040 4.300 4.340 0.000 0.000 0.232 137 R C 1.473 177.943 176.300 0.283 0.000 1.117 137 R CA 1.440 57.416 56.100 -0.207 0.000 0.981 137 R CB 0.162 30.379 30.300 -0.139 0.000 0.870 137 R HN 0.624 nan 8.270 nan 0.000 0.451 138 A N -0.056 122.940 122.820 0.293 0.000 2.574 138 A HA 0.435 4.755 4.320 0.000 0.000 0.283 138 A C 0.396 178.255 177.584 0.458 0.000 1.270 138 A CA 0.328 52.591 52.037 0.377 0.000 0.945 138 A CB 0.324 19.567 19.000 0.405 0.000 1.127 138 A HN 0.537 nan 8.150 nan 0.000 0.522 139 G N -0.548 108.528 108.800 0.459 0.000 2.587 139 G HA2 0.119 4.079 3.960 0.000 0.000 0.212 139 G HA3 0.119 4.079 3.960 0.000 0.000 0.212 139 G C -0.495 174.631 174.900 0.377 0.000 1.327 139 G CA -0.219 45.137 45.100 0.428 0.000 0.898 139 G HN 1.684 nan 8.290 nan 0.000 0.551 140 L N -3.669 117.745 121.223 0.318 0.000 2.630 140 L HA 0.851 5.191 4.340 0.000 0.000 0.258 140 L C 0.601 177.565 176.870 0.157 0.000 1.072 140 L CA -1.211 53.695 54.840 0.110 0.000 0.885 140 L CB 1.478 43.619 42.059 0.137 0.000 1.502 140 L HN 1.472 nan 8.230 nan 0.000 0.406 141 L N -0.179 121.052 121.223 0.014 0.000 3.895 141 L HA -0.216 4.124 4.340 0.000 0.000 0.511 141 L C -0.805 176.197 176.870 0.219 0.000 1.222 141 L CA 0.489 55.370 54.840 0.068 0.000 0.739 141 L CB -1.385 40.741 42.059 0.111 0.000 1.425 141 L HN 0.477 nan 8.230 nan 0.000 0.817 142 W N 1.272 122.562 121.300 -0.016 0.000 2.158 142 W HA 0.230 4.890 4.660 0.000 0.000 0.339 142 W C -0.906 175.600 176.519 -0.022 0.000 1.294 142 W CA -1.658 55.671 57.345 -0.027 0.000 1.231 142 W CB -0.572 28.864 29.460 -0.040 0.000 1.143 142 W HN 0.078 nan 8.180 nan 0.000 0.571 143 P HA -0.003 nan 4.420 nan 0.000 0.255 143 P C 1.281 178.594 177.300 0.021 0.000 1.248 143 P CA 0.773 63.902 63.100 0.047 0.000 0.807 143 P CB 0.240 31.917 31.700 -0.038 0.000 1.150 144 T N -0.452 114.147 114.554 0.076 0.000 2.699 144 T HA -0.112 4.238 4.350 0.000 0.000 0.268 144 T C 1.738 176.463 174.700 0.041 0.000 1.036 144 T CA 1.977 64.107 62.100 0.049 0.000 1.147 144 T CB -0.887 68.026 68.868 0.074 0.000 0.862 144 T HN 0.246 nan 8.240 nan 0.000 0.446 145 G N 0.848 109.718 108.800 0.116 0.000 3.707 145 G HA2 0.321 4.282 3.960 0.000 0.000 0.286 145 G HA3 0.321 4.282 3.960 0.000 0.000 0.286 145 G C 0.229 175.202 174.900 0.121 0.000 1.112 145 G CA -0.599 44.566 45.100 0.109 0.000 0.861 145 G HN 0.213 nan 8.290 nan 0.000 0.534 146 R N 1.647 122.135 120.500 -0.019 0.000 2.438 146 R HA 0.353 4.693 4.340 0.000 0.000 0.287 146 R C 0.802 176.893 176.300 -0.350 0.000 1.077 146 R CA -0.189 55.731 56.100 -0.299 0.000 1.034 146 R CB 0.054 29.960 30.300 -0.656 0.000 0.993 146 R HN 0.098 nan 8.270 nan 0.000 0.459 147 T N 1.145 115.481 114.554 -0.362 0.000 2.926 147 T HA 0.100 4.450 4.350 0.000 0.000 0.307 147 T C 0.112 174.528 174.700 -0.474 0.000 1.059 147 T CA -0.481 61.258 62.100 -0.602 0.000 1.122 147 T CB 0.637 69.254 68.868 -0.418 0.000 0.972 147 T HN 0.671 nan 8.240 nan 0.000 0.545 148 E N 1.328 121.210 120.200 -0.530 0.000 2.338 148 E HA 0.119 4.469 4.350 0.000 0.000 0.231 148 E C -0.112 175.898 176.600 -0.982 0.000 1.231 148 E CA -0.171 55.607 56.400 -1.037 0.000 1.490 148 E CB -0.456 28.895 29.700 -0.581 0.000 1.360 148 E HN 0.634 nan 8.360 nan 0.000 0.435 149 N N 0.603 118.904 118.700 -0.664 0.000 3.193 149 N HA 0.003 4.743 4.740 0.000 0.000 0.312 149 N C 0.143 175.456 175.510 -0.329 0.000 1.261 149 N CA -0.202 52.624 53.050 -0.374 0.000 1.208 149 N CB 0.161 38.510 38.487 -0.230 0.000 1.471 149 N HN 0.404 nan 8.380 nan 0.000 0.548 150 W N 0.778 121.963 121.300 -0.190 0.000 2.321 150 W HA -0.264 4.396 4.660 0.000 0.000 0.306 150 W C 2.404 178.803 176.519 -0.201 0.000 1.217 150 W CA 0.582 57.767 57.345 -0.266 0.000 1.257 150 W CB -0.139 29.140 29.460 -0.302 0.000 1.145 150 W HN 0.377 nan 8.180 nan 0.000 0.509 151 A N 0.880 123.746 122.820 0.076 0.000 1.883 151 A HA -0.260 4.060 4.320 0.000 0.000 0.217 151 A C 1.814 179.397 177.584 -0.001 0.000 1.186 151 A CA 2.199 54.247 52.037 0.018 0.000 0.624 151 A CB -0.964 18.036 19.000 0.001 0.000 0.822 151 A HN 0.306 nan 8.150 nan 0.000 0.444 152 N N 0.057 118.747 118.700 -0.016 0.000 2.142 152 N HA -0.067 4.673 4.740 0.000 0.000 0.186 152 N C 1.601 177.119 175.510 0.013 0.000 1.023 152 N CA 1.466 54.512 53.050 -0.007 0.000 0.852 152 N CB -0.477 37.998 38.487 -0.020 0.000 0.998 152 N HN 0.579 nan 8.380 nan 0.000 0.424 153 I N 0.807 121.375 120.570 -0.003 0.000 2.179 153 I HA -0.257 3.913 4.170 0.000 0.000 0.242 153 I C 2.245 178.381 176.117 0.031 0.000 1.088 153 I CA 1.164 62.478 61.300 0.022 0.000 1.357 153 I CB -0.363 37.624 38.000 -0.022 0.000 1.051 153 I HN 0.077 nan 8.210 nan 0.000 0.409 154 A N 0.787 123.605 122.820 -0.002 0.000 1.902 154 A HA -0.263 4.057 4.320 0.000 0.000 0.217 154 A C 2.373 180.002 177.584 0.075 0.000 1.181 154 A CA 2.055 54.096 52.037 0.008 0.000 0.623 154 A CB -0.625 18.357 19.000 -0.031 0.000 0.818 154 A HN 0.358 nan 8.150 nan 0.000 0.443 155 R N -0.247 120.287 120.500 0.056 0.000 2.075 155 R HA -0.011 4.329 4.340 0.000 0.000 0.232 155 R C 1.942 178.323 176.300 0.136 0.000 1.126 155 R CA 1.516 57.664 56.100 0.081 0.000 0.963 155 R CB -0.532 29.786 30.300 0.030 0.000 0.858 155 R HN 0.493 nan 8.270 nan 0.000 0.435 156 L N 0.205 121.490 121.223 0.104 0.000 2.017 156 L HA -0.175 4.165 4.340 0.000 0.000 0.208 156 L C 2.362 179.313 176.870 0.134 0.000 1.073 156 L CA 1.269 56.170 54.840 0.102 0.000 0.745 156 L CB -0.444 41.662 42.059 0.079 0.000 0.894 156 L HN 0.263 nan 8.230 nan 0.000 0.432 157 L N -1.131 120.187 121.223 0.158 0.000 2.131 157 L HA -0.244 4.096 4.340 0.000 0.000 0.210 157 L C 2.640 179.657 176.870 0.245 0.000 1.092 157 L CA 1.074 56.028 54.840 0.189 0.000 0.759 157 L CB -0.703 41.458 42.059 0.170 0.000 0.903 157 L HN 0.333 nan 8.230 nan 0.000 0.435 158 H N -0.231 118.951 119.070 0.186 0.000 2.353 158 H HA -0.124 4.432 4.556 0.000 0.000 0.300 158 H C 2.402 177.952 175.328 0.371 0.000 1.090 158 H CA 1.841 58.061 56.048 0.286 0.000 1.327 158 H CB 0.141 30.026 29.762 0.204 0.000 1.383 158 H HN 0.117 nan 8.280 nan 0.000 0.508 159 S N -0.065 115.791 115.700 0.260 0.000 2.368 159 S HA -0.124 4.346 4.470 0.000 0.000 0.225 159 S C 2.402 177.183 174.600 0.302 0.000 1.030 159 S CA 0.849 59.207 58.200 0.263 0.000 0.999 159 S CB -0.553 62.778 63.200 0.217 0.000 0.844 159 S HN 0.666 nan 8.310 nan 0.000 0.459 160 A N 1.717 124.654 122.820 0.196 0.000 1.877 160 A HA 0.095 4.415 4.320 0.000 0.000 0.216 160 A C 2.378 180.064 177.584 0.171 0.000 1.186 160 A CA 1.746 53.882 52.037 0.164 0.000 0.620 160 A CB -1.189 17.914 19.000 0.172 0.000 0.822 160 A HN 0.510 nan 8.150 nan 0.000 0.443 161 A N -1.482 121.430 122.820 0.153 0.000 1.883 161 A HA -0.185 4.135 4.320 0.000 0.000 0.217 161 A C 1.931 179.444 177.584 -0.119 0.000 1.186 161 A CA 1.492 53.547 52.037 0.030 0.000 0.624 161 A CB -0.925 18.086 19.000 0.018 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.204 121.113 121.300 0.028 0.000 2.595 162 W HA 0.163 4.823 4.660 0.000 0.000 0.257 162 W C 2.350 178.958 176.519 0.149 0.000 1.267 162 W CA 0.656 58.052 57.345 0.084 0.000 1.300 162 W CB -0.301 29.171 29.460 0.019 0.000 1.120 162 W HN 0.384 nan 8.180 nan 0.000 0.618 163 G N 0.167 109.066 108.800 0.165 0.000 2.422 163 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 163 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 163 G C 1.370 176.192 174.900 -0.130 0.000 1.140 163 G CA 0.912 45.844 45.100 -0.279 0.000 0.775 163 G HN 0.053 nan 8.290 nan 0.000 0.545 164 I N 0.776 121.327 120.570 -0.032 0.000 2.235 164 I HA -0.003 4.167 4.170 0.000 0.000 0.241 164 I C 2.531 178.620 176.117 -0.046 0.000 1.085 164 I CA 1.023 62.313 61.300 -0.015 0.000 1.378 164 I CB -0.971 37.041 38.000 0.019 0.000 1.076 164 I HN 0.167 nan 8.210 nan 0.000 0.415 165 K N 0.641 120.965 120.400 -0.126 0.000 2.152 165 K HA -0.181 4.139 4.320 0.000 0.000 0.206 165 K C 1.148 177.759 176.600 0.018 0.000 1.048 165 K CA 1.331 57.511 56.287 -0.178 0.000 0.933 165 K CB -0.066 32.053 32.500 -0.635 0.000 0.721 165 K HN 0.284 nan 8.250 nan 0.000 0.447 166 D N 0.479 120.958 120.400 0.132 0.000 2.340 166 D HA -0.024 4.616 4.640 0.000 0.000 0.220 166 D C 0.664 177.017 176.300 0.088 0.000 1.039 166 D CA 0.261 54.375 54.000 0.191 0.000 0.866 166 D CB 0.152 41.155 40.800 0.339 0.000 0.913 166 D HN 0.151 nan 8.370 nan 0.000 0.523 167 S N -0.277 115.441 115.700 0.029 0.000 2.634 167 S HA 0.159 4.629 4.470 0.000 0.000 0.261 167 S C 1.343 175.957 174.600 0.024 0.000 1.271 167 S CA -0.272 57.932 58.200 0.008 0.000 0.985 167 S CB 1.428 64.623 63.200 -0.010 0.000 0.968 167 S HN 0.048 nan 8.310 nan 0.000 0.568 168 S N -0.064 115.648 115.700 0.019 0.000 2.593 168 S HA 0.208 4.678 4.470 0.000 0.000 0.217 168 S C 0.513 175.126 174.600 0.021 0.000 0.966 168 S CA -0.511 57.703 58.200 0.023 0.000 0.914 168 S CB -0.883 62.330 63.200 0.021 0.000 0.776 168 S HN 0.606 nan 8.310 nan 0.000 0.523 169 L N 2.681 123.916 121.223 0.020 0.000 2.584 169 L HA 0.184 4.524 4.340 0.000 0.000 0.272 169 L C 0.376 177.258 176.870 0.019 0.000 1.195 169 L CA 0.153 55.005 54.840 0.021 0.000 0.920 169 L CB 0.530 42.603 42.059 0.024 0.000 1.173 169 L HN 0.263 nan 8.230 nan 0.000 0.489 170 S N 5.341 121.053 115.700 0.020 0.000 2.750 170 S HA 0.511 4.981 4.470 0.000 0.000 0.276 170 S C -2.348 172.264 174.600 0.019 0.000 1.165 170 S CA -1.169 57.042 58.200 0.019 0.000 1.047 170 S CB 1.371 64.582 63.200 0.019 0.000 1.056 170 S HN 0.396 nan 8.310 nan 0.000 0.481 171 P HA 0.350 nan 4.420 nan 0.000 0.274 171 P C -0.685 176.626 177.300 0.018 0.000 1.246 171 P CA -0.576 62.535 63.100 0.019 0.000 0.795 171 P CB 0.524 32.237 31.700 0.021 0.000 1.006 172 K N 1.537 121.945 120.400 0.013 0.000 2.258 172 K HA 0.312 4.632 4.320 0.000 0.000 0.264 172 K C -1.761 174.845 176.600 0.011 0.000 1.007 172 K CA -1.427 54.864 56.287 0.006 0.000 0.941 172 K CB -0.570 31.924 32.500 -0.010 0.000 0.966 172 K HN 0.424 nan 8.250 nan 0.000 0.480 173 P HA 0.242 nan 4.420 nan 0.000 0.281 173 P C -1.202 176.095 177.300 -0.005 0.000 1.264 173 P CA -0.646 62.458 63.100 0.007 0.000 0.824 173 P CB 0.907 32.613 31.700 0.009 0.000 1.092 174 K N 0.946 121.334 120.400 -0.019 0.000 2.298 174 K HA 0.369 4.689 4.320 0.000 0.000 0.280 174 K C 0.121 176.704 176.600 -0.027 0.000 1.032 174 K CA -0.379 55.895 56.287 -0.022 0.000 0.958 174 K CB 0.308 32.790 32.500 -0.031 0.000 0.978 174 K HN 0.404 nan 8.250 nan 0.000 0.472 175 I N 4.031 124.615 120.570 0.023 0.000 2.342 175 I HA 0.235 4.405 4.170 0.000 0.000 0.291 175 I C 0.051 176.246 176.117 0.130 0.000 1.010 175 I CA -0.313 61.033 61.300 0.077 0.000 1.308 175 I CB 1.039 39.107 38.000 0.112 0.000 1.400 175 I HN 0.503 nan 8.210 nan 0.000 0.488 176 M N 7.457 127.108 119.600 0.084 0.000 2.456 176 M HA 0.589 5.069 4.480 0.000 0.000 0.324 176 M C -1.596 174.771 176.300 0.112 0.000 1.124 176 M CA -0.550 54.806 55.300 0.094 0.000 0.959 176 M CB 2.129 34.681 32.600 -0.080 0.000 1.692 176 M HN 0.457 nan 8.290 nan 0.000 0.444 177 I N 3.415 124.050 120.570 0.108 0.000 2.378 177 I HA 0.324 4.494 4.170 0.000 0.000 0.291 177 I C -0.763 175.403 176.117 0.081 0.000 0.992 177 I CA -0.571 60.739 61.300 0.017 0.000 1.154 177 I CB 1.509 39.420 38.000 -0.148 0.000 1.315 177 I HN 0.695 nan 8.210 nan 0.000 0.448 178 H N 7.187 126.193 119.070 -0.106 0.000 2.539 178 H HA 0.527 5.083 4.556 0.000 0.000 0.332 178 H C -1.668 173.514 175.328 -0.242 0.000 1.031 178 H CA -0.891 55.094 56.048 -0.105 0.000 1.206 178 H CB 1.389 31.134 29.762 -0.029 0.000 1.446 178 H HN 0.344 nan 8.280 nan 0.000 0.496 179 L N 4.674 125.802 121.223 -0.160 0.000 2.319 179 L HA 0.192 4.532 4.340 0.000 0.000 0.267 179 L C 0.292 177.048 176.870 -0.191 0.000 1.011 179 L CA -0.603 54.005 54.840 -0.388 0.000 0.818 179 L CB 1.645 43.428 42.059 -0.461 0.000 1.316 179 L HN 0.813 nan 8.230 nan 0.000 0.432 180 D N 0.226 120.486 120.400 -0.232 0.000 2.447 180 D HA 0.058 4.698 4.640 0.000 0.000 0.265 180 D C -0.419 175.832 176.300 -0.082 0.000 1.250 180 D CA -0.385 53.562 54.000 -0.088 0.000 1.046 180 D CB 0.146 40.883 40.800 -0.105 0.000 1.095 180 D HN 0.425 nan 8.370 nan 0.000 0.555 181 N N -0.880 117.791 118.700 -0.048 0.000 2.669 181 N HA -0.114 4.626 4.740 0.000 0.000 0.266 181 N C 1.149 176.423 175.510 -0.392 0.000 1.024 181 N CA 0.849 53.707 53.050 -0.320 0.000 0.766 181 N CB -1.423 36.683 38.487 -0.636 0.000 0.898 181 N HN 0.716 nan 8.380 nan 0.000 0.548 182 G N 0.158 108.970 108.800 0.021 0.000 2.501 182 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 182 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 182 G C 1.349 176.337 174.900 0.147 0.000 1.114 182 G CA 0.779 45.950 45.100 0.119 0.000 0.757 182 G HN 0.763 nan 8.290 nan 0.000 0.559 183 W N 0.341 121.832 121.300 0.318 0.000 2.678 183 W HA 0.195 4.855 4.660 0.000 0.000 0.256 183 W C -0.356 176.320 176.519 0.262 0.000 1.280 183 W CA 0.156 57.672 57.345 0.286 0.000 1.345 183 W CB -0.180 29.506 29.460 0.375 0.000 1.118 183 W HN 0.105 nan 8.180 nan 0.000 0.629 184 D N 1.667 121.780 120.400 -0.479 0.000 2.517 184 D HA -0.052 4.588 4.640 0.000 0.000 0.220 184 D C 1.329 177.650 176.300 0.034 0.000 1.158 184 D CA -0.490 53.288 54.000 -0.371 0.000 0.992 184 D CB -0.666 39.575 40.800 -0.932 0.000 1.058 184 D HN 0.237 nan 8.370 nan 0.000 0.516 185 W N 3.810 125.152 121.300 0.070 0.000 2.335 185 W HA -0.201 4.460 4.660 0.000 0.000 0.311 185 W C 1.341 177.954 176.519 0.157 0.000 1.213 185 W CA 1.402 58.827 57.345 0.133 0.000 1.274 185 W CB -0.233 29.313 29.460 0.143 0.000 1.148 185 W HN 0.413 nan 8.180 nan 0.000 0.498 186 G N 0.560 109.302 108.800 -0.097 0.000 2.469 186 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 186 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 186 G C 1.399 176.213 174.900 -0.143 0.000 1.150 186 G CA 1.884 46.853 45.100 -0.217 0.000 0.763 186 G HN 0.332 nan 8.290 nan 0.000 0.561 187 T N 0.539 115.056 114.554 -0.062 0.000 2.812 187 T HA -0.050 4.300 4.350 0.000 0.000 0.264 187 T C 2.528 177.341 174.700 0.189 0.000 1.042 187 T CA 1.226 63.377 62.100 0.086 0.000 1.140 187 T CB -0.129 68.729 68.868 -0.016 0.000 0.870 187 T HN 0.162 nan 8.240 nan 0.000 0.445 188 Q N 1.332 121.175 119.800 0.072 0.000 2.061 188 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 188 Q C 2.301 178.420 176.000 0.198 0.000 0.984 188 Q CA 1.429 57.340 55.803 0.180 0.000 0.846 188 Q CB -0.703 28.242 28.738 0.345 0.000 0.902 188 Q HN 0.441 nan 8.270 nan 0.000 0.421 189 N N 0.184 118.770 118.700 -0.190 0.000 2.084 189 N HA -0.176 4.564 4.740 0.000 0.000 0.190 189 N C 1.349 176.903 175.510 0.073 0.000 1.030 189 N CA 1.462 54.396 53.050 -0.192 0.000 0.849 189 N CB -0.414 37.462 38.487 -1.018 0.000 1.012 189 N HN 0.347 nan 8.380 nan 0.000 0.423 190 W N -0.101 121.120 121.300 -0.133 0.000 2.335 190 W HA -0.137 4.524 4.660 0.000 0.000 0.311 190 W C 1.999 178.435 176.519 -0.140 0.000 1.213 190 W CA 1.523 58.811 57.345 -0.096 0.000 1.274 190 W CB -0.944 28.498 29.460 -0.030 0.000 1.148 190 W HN 0.272 nan 8.180 nan 0.000 0.498 191 W N -0.258 120.861 121.300 -0.301 0.000 2.380 191 W HA -0.241 4.419 4.660 0.000 0.000 0.317 191 W C 2.394 178.494 176.519 -0.699 0.000 1.196 191 W CA 2.680 59.633 57.345 -0.653 0.000 1.307 191 W CB -1.235 27.998 29.460 -0.379 0.000 1.157 191 W HN -0.076 nan 8.180 nan 0.000 0.483 192 Y N 0.361 120.652 120.300 -0.016 0.000 2.165 192 Y HA -0.266 4.285 4.550 0.000 0.000 0.286 192 Y C 2.712 178.397 175.900 -0.358 0.000 1.155 192 Y CA 2.206 60.131 58.100 -0.292 0.000 1.164 192 Y CB -1.316 36.655 38.460 -0.815 0.000 0.978 192 Y HN -0.134 nan 8.280 nan 0.000 0.513 193 T N 0.036 114.563 114.554 -0.044 0.000 2.708 193 T HA -0.185 4.166 4.350 0.000 0.000 0.266 193 T C 1.756 176.222 174.700 -0.390 0.000 1.037 193 T CA 1.602 63.676 62.100 -0.043 0.000 1.146 193 T CB -0.324 68.549 68.868 0.009 0.000 0.865 193 T HN 0.372 nan 8.240 nan 0.000 0.435 194 N N 0.719 118.902 118.700 -0.862 0.000 2.244 194 N HA -0.028 4.712 4.740 0.000 0.000 0.183 194 N C 1.949 176.789 175.510 -1.117 0.000 1.016 194 N CA 0.680 52.935 53.050 -1.324 0.000 0.866 194 N CB -0.286 36.582 38.487 -2.699 0.000 0.980 194 N HN 0.213 nan 8.380 nan 0.000 0.430 195 V N 1.697 120.984 119.914 -1.046 0.000 2.323 195 V HA -0.104 4.017 4.120 0.000 0.000 0.244 195 V C 2.345 178.235 176.094 -0.340 0.000 1.041 195 V CA 1.052 62.947 62.300 -0.675 0.000 1.025 195 V CB -0.357 30.889 31.823 -0.961 0.000 0.656 195 V HN 0.202 nan 8.190 nan 0.000 0.451 196 L N 0.637 121.713 121.223 -0.245 0.000 2.291 196 L HA -0.125 4.215 4.340 0.000 0.000 0.214 196 L C 2.488 179.326 176.870 -0.055 0.000 1.120 196 L CA 1.352 56.155 54.840 -0.060 0.000 0.799 196 L CB -0.603 41.489 42.059 0.055 0.000 0.925 196 L HN 0.469 nan 8.230 nan 0.000 0.446 197 K N -0.777 119.547 120.400 -0.126 0.000 2.439 197 K HA -0.115 4.206 4.320 0.000 0.000 0.197 197 K C 1.599 178.146 176.600 -0.087 0.000 1.041 197 K CA 0.531 56.761 56.287 -0.095 0.000 0.970 197 K CB -0.023 32.396 32.500 -0.136 0.000 0.773 197 K HN 0.246 nan 8.250 nan 0.000 0.479 198 Q N 0.506 120.244 119.800 -0.102 0.000 2.172 198 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 198 Q C 1.703 177.671 176.000 -0.054 0.000 0.964 198 Q CA 1.627 57.388 55.803 -0.071 0.000 0.855 198 Q CB -0.019 28.680 28.738 -0.066 0.000 0.918 198 Q HN 0.715 nan 8.270 nan 0.000 0.444 199 G N 0.059 108.834 108.800 -0.043 0.000 2.299 199 G HA2 -0.382 3.578 3.960 0.000 0.000 0.237 199 G HA3 -0.382 3.578 3.960 0.000 0.000 0.237 199 G C 1.230 176.091 174.900 -0.066 0.000 1.027 199 G CA 1.196 46.273 45.100 -0.038 0.000 0.619 199 G HN 0.480 nan 8.290 nan 0.000 0.513 200 T N -0.855 113.641 114.554 -0.097 0.000 2.668 200 T HA 0.280 4.630 4.350 0.000 0.000 0.262 200 T C 1.335 175.928 174.700 -0.179 0.000 1.045 200 T CA 1.381 63.357 62.100 -0.207 0.000 1.152 200 T CB -0.039 68.725 68.868 -0.174 0.000 0.864 200 T HN 1.078 nan 8.240 nan 0.000 0.419 201 L N 2.594 123.826 121.223 0.015 0.000 2.313 201 L HA 0.370 4.710 4.340 0.000 0.000 0.282 201 L C -0.281 176.712 176.870 0.204 0.000 1.092 201 L CA -0.235 54.725 54.840 0.200 0.000 0.831 201 L CB 0.237 42.400 42.059 0.174 0.000 1.159 201 L HN 0.262 nan 8.230 nan 0.000 0.442 202 E N 4.284 124.659 120.200 0.293 0.000 2.227 202 E HA 0.180 4.530 4.350 0.000 0.000 0.268 202 E C 0.783 177.558 176.600 0.293 0.000 0.990 202 E CA -0.727 55.819 56.400 0.243 0.000 0.856 202 E CB 1.674 31.506 29.700 0.219 0.000 1.159 202 E HN 0.679 nan 8.360 nan 0.000 0.401 203 L N 1.192 122.531 121.223 0.195 0.000 2.127 203 L HA -0.210 4.130 4.340 0.000 0.000 0.211 203 L C 2.302 179.118 176.870 -0.089 0.000 1.089 203 L CA 1.529 56.401 54.840 0.054 0.000 0.757 203 L CB -0.299 41.784 42.059 0.040 0.000 0.899 203 L HN 0.564 nan 8.230 nan 0.000 0.434 204 S N -2.052 113.674 115.700 0.043 0.000 2.515 204 S HA -0.126 4.345 4.470 0.000 0.000 0.231 204 S C 1.310 175.954 174.600 0.074 0.000 0.987 204 S CA 0.694 58.913 58.200 0.032 0.000 0.936 204 S CB -0.259 62.994 63.200 0.088 0.000 0.766 204 S HN 0.385 nan 8.310 nan 0.000 0.528 205 D N 1.038 121.560 120.400 0.204 0.000 2.317 205 D HA 0.181 4.821 4.640 0.000 0.000 0.211 205 D C 0.344 176.795 176.300 0.252 0.000 0.966 205 D CA 0.570 54.714 54.000 0.240 0.000 0.876 205 D CB 0.019 41.072 40.800 0.422 0.000 0.927 205 D HN 0.674 nan 8.370 nan 0.000 0.519 206 F N -1.381 118.597 119.950 0.047 0.000 2.629 206 F HA 0.492 5.019 4.527 0.000 0.000 0.316 206 F C 0.249 176.063 175.800 0.024 0.000 1.081 206 F CA -1.139 56.882 58.000 0.034 0.000 0.954 206 F CB 1.082 40.131 39.000 0.081 0.000 1.337 206 F HN -0.405 nan 8.300 nan 0.000 0.474 207 D N 0.628 121.055 120.400 0.044 0.000 2.473 207 D HA 0.207 4.847 4.640 0.000 0.000 0.230 207 D C 0.073 176.368 176.300 -0.009 0.000 1.097 207 D CA 0.881 54.842 54.000 -0.065 0.000 0.861 207 D CB 1.018 41.809 40.800 -0.014 0.000 1.114 207 D HN 0.436 nan 8.370 nan 0.000 0.500 208 M N 0.382 120.067 119.600 0.141 0.000 2.572 208 M HA 0.460 4.940 4.480 0.000 0.000 0.299 208 M C -1.049 175.403 176.300 0.254 0.000 1.205 208 M CA -0.445 54.933 55.300 0.130 0.000 0.876 208 M CB 3.379 35.994 32.600 0.025 0.000 1.728 208 M HN -0.346 nan 8.290 nan 0.000 0.458 209 M N 1.307 121.016 119.600 0.181 0.000 2.134 209 M HA 0.540 5.020 4.480 0.000 0.000 0.310 209 M C -0.164 176.226 176.300 0.149 0.000 0.966 209 M CA -0.558 54.866 55.300 0.208 0.000 0.922 209 M CB 1.912 34.602 32.600 0.151 0.000 1.537 209 M HN 0.861 nan 8.290 nan 0.000 0.424 210 G N 2.085 110.967 108.800 0.137 0.000 2.417 210 G HA2 0.771 4.731 3.960 0.000 0.000 0.334 210 G HA3 0.771 4.731 3.960 0.000 0.000 0.334 210 G C -0.971 174.031 174.900 0.169 0.000 1.150 210 G CA -0.607 44.538 45.100 0.075 0.000 0.923 210 G HN 0.657 nan 8.290 nan 0.000 0.485 211 V N -1.371 118.629 119.914 0.144 0.000 2.925 211 V HA 0.834 4.954 4.120 0.000 0.000 0.311 211 V C -0.099 176.119 176.094 0.207 0.000 1.104 211 V CA -0.965 61.467 62.300 0.221 0.000 0.954 211 V CB 1.594 33.528 31.823 0.185 0.000 1.022 211 V HN 0.668 nan 8.190 nan 0.000 0.427 212 S N 2.886 118.756 115.700 0.284 0.000 2.585 212 S HA 0.801 5.271 4.470 0.000 0.000 0.277 212 S C -0.915 173.830 174.600 0.241 0.000 1.241 212 S CA -0.205 58.121 58.200 0.211 0.000 1.041 212 S CB 1.011 64.379 63.200 0.280 0.000 0.987 212 S HN 0.995 nan 8.310 nan 0.000 0.512 213 F N 3.250 123.132 119.950 -0.114 0.000 2.941 213 F HA 0.484 5.011 4.527 0.000 0.000 0.359 213 F C -2.028 173.684 175.800 -0.147 0.000 1.231 213 F CA -0.709 57.312 58.000 0.036 0.000 1.089 213 F CB 0.511 39.575 39.000 0.108 0.000 1.407 213 F HN 0.501 nan 8.300 nan 0.000 0.538 214 Y N 6.307 126.391 120.300 -0.361 0.000 2.429 214 Y HA 0.480 5.030 4.550 0.000 0.000 0.342 214 Y C -1.839 173.488 175.900 -0.954 0.000 1.004 214 Y CA -1.903 55.811 58.100 -0.642 0.000 1.075 214 Y CB 1.729 39.923 38.460 -0.444 0.000 1.214 214 Y HN 0.342 nan 8.280 nan 0.000 0.455 215 P HA 0.014 nan 4.420 nan 0.000 0.257 215 P C 0.030 176.617 177.300 -1.188 0.000 1.241 215 P CA 0.616 63.165 63.100 -0.917 0.000 0.816 215 P CB 0.230 31.562 31.700 -0.613 0.000 1.150 216 F N -3.754 115.646 119.950 -0.916 0.000 2.708 216 F HA 0.453 4.980 4.527 0.000 0.000 0.300 216 F C 0.468 175.836 175.800 -0.721 0.000 1.118 216 F CA -1.554 55.858 58.000 -0.979 0.000 1.307 216 F CB -1.116 37.368 39.000 -0.860 0.000 0.986 216 F HN -0.292 nan 8.300 nan 0.000 0.522 217 Y N 0.281 120.441 120.300 -0.232 0.000 2.527 217 Y HA 0.475 5.025 4.550 0.000 0.000 0.247 217 Y C 0.559 175.925 175.900 -0.890 0.000 1.138 217 Y CA -0.899 56.921 58.100 -0.467 0.000 1.228 217 Y CB 0.512 38.844 38.460 -0.212 0.000 1.252 217 Y HN 0.184 nan 8.280 nan 0.000 0.531 218 S N -0.916 114.492 115.700 -0.486 0.000 2.709 218 S HA 0.134 4.604 4.470 0.000 0.000 0.305 218 S C 0.491 174.882 174.600 -0.348 0.000 0.974 218 S CA -0.026 57.932 58.200 -0.402 0.000 0.837 218 S CB -0.090 62.918 63.200 -0.320 0.000 1.032 218 S HN 0.153 nan 8.310 nan 0.000 0.461 219 S N 2.681 118.264 115.700 -0.195 0.000 2.555 219 S HA 0.016 4.487 4.470 0.000 0.000 0.230 219 S C 1.440 175.887 174.600 -0.254 0.000 0.978 219 S CA 1.134 59.244 58.200 -0.150 0.000 0.934 219 S CB -0.271 62.920 63.200 -0.016 0.000 0.766 219 S HN 0.616 nan 8.310 nan 0.000 0.533 220 S N 1.698 117.127 115.700 -0.451 0.000 2.522 220 S HA 0.310 4.780 4.470 0.000 0.000 0.227 220 S C 1.288 175.322 174.600 -0.945 0.000 0.986 220 S CA 0.507 58.336 58.200 -0.618 0.000 0.929 220 S CB -0.274 62.480 63.200 -0.743 0.000 0.769 220 S HN 0.750 nan 8.310 nan 0.000 0.529 221 A N 3.049 125.239 122.820 -1.051 0.000 2.958 221 A HA 0.320 4.640 4.320 0.000 0.000 0.247 221 A C 0.953 178.494 177.584 -0.072 0.000 1.679 221 A CA -0.438 51.080 52.037 -0.865 0.000 1.345 221 A CB -1.051 17.448 19.000 -0.835 0.000 1.013 221 A HN 0.413 nan 8.150 nan 0.000 0.641 222 T N -2.327 112.248 114.554 0.034 0.000 2.868 222 T HA 0.402 4.752 4.350 0.000 0.000 0.292 222 T C 1.230 176.124 174.700 0.323 0.000 1.028 222 T CA -0.603 61.609 62.100 0.186 0.000 1.059 222 T CB 0.633 69.568 68.868 0.111 0.000 0.991 222 T HN 0.231 nan 8.240 nan 0.000 0.531 223 L N 1.406 122.792 121.223 0.271 0.000 2.141 223 L HA -0.088 4.252 4.340 0.000 0.000 0.209 223 L C 3.144 180.048 176.870 0.057 0.000 1.094 223 L CA 1.390 56.311 54.840 0.135 0.000 0.763 223 L CB -0.795 41.318 42.059 0.090 0.000 0.908 223 L HN 0.959 nan 8.230 nan 0.000 0.437 224 S N 0.367 116.119 115.700 0.087 0.000 2.356 224 S HA -0.187 4.284 4.470 0.000 0.000 0.223 224 S C 2.202 176.856 174.600 0.090 0.000 1.032 224 S CA 0.895 59.135 58.200 0.065 0.000 1.005 224 S CB -0.524 62.716 63.200 0.068 0.000 0.867 224 S HN 0.343 nan 8.310 nan 0.000 0.449 225 A N 1.626 124.540 122.820 0.156 0.000 1.933 225 A HA 0.118 4.438 4.320 0.000 0.000 0.218 225 A C 2.232 179.962 177.584 0.242 0.000 1.175 225 A CA 1.463 53.643 52.037 0.239 0.000 0.628 225 A CB -0.830 18.381 19.000 0.352 0.000 0.814 225 A HN 0.521 nan 8.150 nan 0.000 0.444 226 L N -0.071 121.256 121.223 0.172 0.000 2.027 226 L HA -0.113 4.227 4.340 0.000 0.000 0.206 226 L C 2.291 179.145 176.870 -0.026 0.000 1.074 226 L CA 2.764 57.611 54.840 0.011 0.000 0.745 226 L CB -0.599 41.188 42.059 -0.454 0.000 0.898 226 L HN 0.342 nan 8.230 nan 0.000 0.433 227 K N -0.572 119.800 120.400 -0.046 0.000 2.032 227 K HA -0.182 4.138 4.320 0.000 0.000 0.209 227 K C 2.371 178.949 176.600 -0.036 0.000 1.048 227 K CA 2.098 58.356 56.287 -0.049 0.000 0.927 227 K CB -1.014 31.459 32.500 -0.044 0.000 0.712 227 K HN 0.388 nan 8.250 nan 0.000 0.441 228 S N -0.592 115.100 115.700 -0.012 0.000 2.368 228 S HA -0.141 4.329 4.470 0.000 0.000 0.225 228 S C 2.124 176.662 174.600 -0.104 0.000 1.030 228 S CA 1.835 60.003 58.200 -0.053 0.000 0.999 228 S CB -0.809 62.387 63.200 -0.007 0.000 0.844 228 S HN 0.523 nan 8.310 nan 0.000 0.459 229 S N 0.699 116.418 115.700 0.030 0.000 2.348 229 S HA 0.004 4.474 4.470 0.000 0.000 0.221 229 S C 1.893 176.533 174.600 0.066 0.000 1.033 229 S CA 1.437 59.711 58.200 0.123 0.000 1.010 229 S CB -0.638 62.744 63.200 0.303 0.000 0.891 229 S HN 0.577 nan 8.310 nan 0.000 0.442 230 L N 1.048 122.305 121.223 0.055 0.000 2.042 230 L HA -0.130 4.210 4.340 0.000 0.000 0.210 230 L C 2.430 179.288 176.870 -0.019 0.000 1.076 230 L CA 1.569 56.439 54.840 0.050 0.000 0.749 230 L CB -0.854 41.216 42.059 0.018 0.000 0.893 230 L HN 0.285 nan 8.230 nan 0.000 0.432 231 D N 0.092 120.442 120.400 -0.084 0.000 2.123 231 D HA -0.168 4.473 4.640 0.000 0.000 0.196 231 D C 1.999 178.170 176.300 -0.216 0.000 0.992 231 D CA 1.064 54.988 54.000 -0.126 0.000 0.833 231 D CB -0.228 40.491 40.800 -0.135 0.000 0.954 231 D HN 0.250 nan 8.370 nan 0.000 0.455 232 N N -0.133 118.325 118.700 -0.403 0.000 2.142 232 N HA -0.075 4.666 4.740 0.000 0.000 0.186 232 N C 1.926 177.161 175.510 -0.459 0.000 1.023 232 N CA 0.682 53.279 53.050 -0.754 0.000 0.852 232 N CB -0.266 37.105 38.487 -1.860 0.000 0.998 232 N HN 0.296 nan 8.380 nan 0.000 0.424 233 M N 0.371 119.934 119.600 -0.062 0.000 2.117 233 M HA -0.061 4.419 4.480 0.000 0.000 0.262 233 M C 2.205 178.635 176.300 0.217 0.000 1.065 233 M CA 1.449 56.986 55.300 0.394 0.000 1.114 233 M CB -0.239 32.644 32.600 0.471 0.000 1.361 233 M HN 0.139 nan 8.290 nan 0.000 0.408 234 A N 1.496 124.357 122.820 0.069 0.000 1.877 234 A HA -0.219 4.101 4.320 0.000 0.000 0.216 234 A C 2.094 179.663 177.584 -0.024 0.000 1.186 234 A CA 2.204 54.262 52.037 0.035 0.000 0.620 234 A CB -0.666 18.334 19.000 0.001 0.000 0.822 234 A HN 0.588 nan 8.150 nan 0.000 0.443 235 K N -1.147 119.195 120.400 -0.097 0.000 2.296 235 K HA 0.011 4.331 4.320 0.000 0.000 0.200 235 K C 1.496 177.982 176.600 -0.189 0.000 1.048 235 K CA 1.750 57.961 56.287 -0.126 0.000 0.966 235 K CB -0.443 31.971 32.500 -0.143 0.000 0.754 235 K HN 0.263 nan 8.250 nan 0.000 0.466 236 T N -0.254 114.122 114.554 -0.295 0.000 2.809 236 T HA -0.014 4.337 4.350 0.000 0.000 0.260 236 T C 0.749 175.060 174.700 -0.649 0.000 1.039 236 T CA 0.886 62.621 62.100 -0.608 0.000 1.141 236 T CB -0.082 68.102 68.868 -1.141 0.000 0.869 236 T HN 0.389 nan 8.240 nan 0.000 0.437 237 W N 0.759 122.071 121.300 0.020 0.000 2.998 237 W HA 0.342 5.002 4.660 0.000 0.000 0.336 237 W C 0.092 176.575 176.519 -0.061 0.000 1.112 237 W CA -0.622 56.708 57.345 -0.025 0.000 1.682 237 W CB -0.355 29.073 29.460 -0.055 0.000 1.065 237 W HN 0.258 nan 8.180 nan 0.000 0.570 238 N N 1.699 120.462 118.700 0.105 0.000 2.716 238 N HA -0.168 4.572 4.740 0.000 0.000 0.250 238 N C -0.087 175.442 175.510 0.031 0.000 1.033 238 N CA 1.162 54.239 53.050 0.045 0.000 0.727 238 N CB -1.225 37.269 38.487 0.011 0.000 0.950 238 N HN 0.068 nan 8.380 nan 0.000 0.541 239 K N 1.043 121.473 120.400 0.050 0.000 2.139 239 K HA 0.325 4.646 4.320 0.000 0.000 0.243 239 K C 0.782 177.402 176.600 0.033 0.000 0.983 239 K CA -0.477 55.808 56.287 -0.004 0.000 0.890 239 K CB 1.210 33.684 32.500 -0.043 0.000 1.090 239 K HN 0.153 nan 8.250 nan 0.000 0.445 240 E N 1.222 121.440 120.200 0.030 0.000 2.392 240 E HA 0.139 4.490 4.350 0.000 0.000 0.264 240 E C -0.155 176.492 176.600 0.078 0.000 1.024 240 E CA 0.150 56.586 56.400 0.060 0.000 0.903 240 E CB 0.625 30.371 29.700 0.077 0.000 0.963 240 E HN 0.298 nan 8.360 nan 0.000 0.432 241 I N 1.234 121.857 120.570 0.089 0.000 2.646 241 I HA 0.587 4.757 4.170 0.000 0.000 0.299 241 I C -0.523 175.661 176.117 0.112 0.000 1.036 241 I CA -0.620 60.739 61.300 0.098 0.000 1.074 241 I CB 1.989 40.044 38.000 0.091 0.000 1.258 241 I HN 0.502 nan 8.210 nan 0.000 0.430 242 A N 4.416 127.305 122.820 0.114 0.000 2.574 242 A HA 0.700 5.020 4.320 0.000 0.000 0.297 242 A C -1.458 176.214 177.584 0.147 0.000 1.062 242 A CA -0.487 51.641 52.037 0.152 0.000 0.686 242 A CB 1.733 20.849 19.000 0.192 0.000 1.285 242 A HN 0.339 nan 8.150 nan 0.000 0.403 243 V N 3.116 123.137 119.914 0.179 0.000 2.353 243 V HA 0.262 4.383 4.120 0.000 0.000 0.264 243 V C 1.220 177.471 176.094 0.262 0.000 1.049 243 V CA 0.441 62.844 62.300 0.173 0.000 0.896 243 V CB 1.014 32.926 31.823 0.149 0.000 1.025 243 V HN 1.217 nan 8.190 nan 0.000 0.475 244 V N 1.427 121.428 119.914 0.146 0.000 3.649 244 V HA 0.425 4.546 4.120 0.000 0.000 0.275 244 V C 0.510 176.681 176.094 0.129 0.000 1.281 244 V CA 0.537 62.915 62.300 0.130 0.000 1.143 244 V CB -0.404 31.333 31.823 -0.145 0.000 0.892 244 V HN 0.828 nan 8.190 nan 0.000 0.441 245 E N -0.322 119.938 120.200 0.101 0.000 2.321 245 E HA 0.620 4.970 4.350 0.000 0.000 0.281 245 E C -1.134 175.327 176.600 -0.231 0.000 0.910 245 E CA -0.164 56.263 56.400 0.045 0.000 0.770 245 E CB 2.408 32.103 29.700 -0.008 0.000 1.225 245 E HN 0.293 nan 8.360 nan 0.000 0.417 246 T N 2.060 116.489 114.554 -0.209 0.000 2.830 246 T HA 0.448 4.799 4.350 0.000 0.000 0.322 246 T C -1.882 172.698 174.700 -0.200 0.000 1.501 246 T CA -0.534 61.382 62.100 -0.307 0.000 1.036 246 T CB 1.405 70.365 68.868 0.153 0.000 1.379 246 T HN 0.538 nan 8.240 nan 0.000 0.493 247 N N 0.670 119.401 118.700 0.052 0.000 2.591 247 N HA 0.566 5.306 4.740 0.000 0.000 0.263 247 N C -2.155 173.600 175.510 0.408 0.000 1.308 247 N CA -0.923 52.219 53.050 0.153 0.000 0.837 247 N CB 2.139 40.975 38.487 0.583 0.000 1.548 247 N HN 0.513 nan 8.380 nan 0.000 0.493 248 W N 3.190 124.751 121.300 0.436 0.000 3.211 248 W HA 0.361 5.021 4.660 0.000 0.000 0.335 248 W C -3.190 173.547 176.519 0.363 0.000 1.113 248 W CA -1.276 56.206 57.345 0.228 0.000 1.235 248 W CB 1.992 31.558 29.460 0.177 0.000 1.365 248 W HN 0.341 nan 8.180 nan 0.000 0.476 249 P HA 0.132 nan 4.420 nan 0.000 0.278 249 P C 0.647 177.937 177.300 -0.017 0.000 1.238 249 P CA 0.046 63.008 63.100 -0.230 0.000 0.794 249 P CB 1.495 32.858 31.700 -0.560 0.000 0.955 250 I N -1.180 119.434 120.570 0.073 0.000 3.860 250 I HA 0.287 4.458 4.170 0.000 0.000 0.319 250 I C 0.393 176.557 176.117 0.079 0.000 1.279 250 I CA 0.095 61.489 61.300 0.155 0.000 1.220 250 I CB 0.292 38.379 38.000 0.144 0.000 1.027 250 I HN 0.168 nan 8.210 nan 0.000 0.428 251 S N 0.267 115.918 115.700 -0.081 0.000 2.605 251 S HA 0.447 4.918 4.470 0.000 0.000 0.279 251 S C -1.207 173.160 174.600 -0.389 0.000 1.166 251 S CA -0.509 57.604 58.200 -0.145 0.000 0.975 251 S CB 1.563 64.721 63.200 -0.071 0.000 1.111 251 S HN 0.291 nan 8.310 nan 0.000 0.465 252 c N 8.401 126.673 118.600 -0.546 0.000 3.392 252 c HA 0.511 5.081 4.570 0.000 0.000 0.217 252 c C -1.554 172.330 174.090 -0.344 0.000 1.222 252 c CA -1.033 54.907 56.329 -0.649 0.000 1.200 252 c CB 0.453 42.183 42.510 -1.301 0.000 1.818 252 c HN 0.821 nan 8.230 nan 0.000 0.586 253 P HA 0.038 nan 4.420 nan 0.000 0.233 253 P C 0.179 177.435 177.300 -0.074 0.000 1.167 253 P CA 1.143 64.196 63.100 -0.080 0.000 0.770 253 P CB 0.207 31.872 31.700 -0.060 0.000 0.837 254 N N 0.250 118.885 118.700 -0.108 0.000 2.687 254 N HA 0.208 4.948 4.740 0.000 0.000 0.275 254 N C -2.714 172.742 175.510 -0.089 0.000 1.789 254 N CA -1.823 51.177 53.050 -0.083 0.000 0.806 254 N CB 0.531 38.968 38.487 -0.083 0.000 1.256 254 N HN 0.043 nan 8.380 nan 0.000 0.500 255 P HA 0.129 nan 4.420 nan 0.000 0.271 255 P C 0.534 177.820 177.300 -0.023 0.000 1.216 255 P CA -0.146 62.957 63.100 0.005 0.000 0.776 255 P CB 1.812 33.621 31.700 0.181 0.000 0.881 256 R N 1.495 121.957 120.500 -0.063 0.000 2.200 256 R HA 0.047 4.387 4.340 0.000 0.000 0.208 256 R C 0.011 176.049 176.300 -0.437 0.000 1.033 256 R CA 0.788 56.735 56.100 -0.255 0.000 1.000 256 R CB 0.097 30.208 30.300 -0.315 0.000 0.906 256 R HN 0.502 nan 8.270 nan 0.000 0.462 257 Y N -1.018 119.304 120.300 0.037 0.000 2.536 257 Y HA 0.348 4.898 4.550 0.000 0.000 0.347 257 Y C 0.023 175.981 175.900 0.096 0.000 1.000 257 Y CA -1.082 57.041 58.100 0.040 0.000 1.051 257 Y CB 2.048 40.509 38.460 0.001 0.000 1.259 257 Y HN -0.197 nan 8.280 nan 0.000 0.468 258 S N 1.635 117.487 115.700 0.255 0.000 2.564 258 S HA 0.285 4.755 4.470 0.000 0.000 0.278 258 S C -0.586 174.180 174.600 0.277 0.000 1.333 258 S CA -0.524 57.831 58.200 0.259 0.000 1.048 258 S CB 0.064 63.365 63.200 0.169 0.000 0.900 258 S HN 0.306 nan 8.310 nan 0.000 0.505 259 F N 2.697 122.704 119.950 0.095 0.000 2.410 259 F HA 0.323 4.850 4.527 0.000 0.000 0.334 259 F C -1.833 174.007 175.800 0.067 0.000 1.134 259 F CA -1.889 56.163 58.000 0.086 0.000 1.227 259 F CB -0.336 38.753 39.000 0.149 0.000 1.194 259 F HN 0.316 nan 8.300 nan 0.000 0.571 260 P HA -0.001 nan 4.420 nan 0.000 0.266 260 P C 0.464 177.865 177.300 0.168 0.000 1.195 260 P CA 0.335 63.492 63.100 0.095 0.000 0.768 260 P CB 0.562 32.302 31.700 0.068 0.000 0.838 261 S N 1.806 117.574 115.700 0.114 0.000 2.374 261 S HA -0.239 4.231 4.470 0.000 0.000 0.227 261 S C 1.120 175.791 174.600 0.119 0.000 1.037 261 S CA 1.850 60.115 58.200 0.109 0.000 1.024 261 S CB -1.154 62.091 63.200 0.076 0.000 0.861 261 S HN 0.584 nan 8.310 nan 0.000 0.456 262 D N 1.479 121.955 120.400 0.127 0.000 2.323 262 D HA 0.079 4.719 4.640 0.000 0.000 0.239 262 D C 1.171 177.564 176.300 0.155 0.000 1.129 262 D CA 0.486 54.558 54.000 0.121 0.000 0.865 262 D CB -0.012 40.850 40.800 0.103 0.000 0.913 262 D HN 0.616 nan 8.370 nan 0.000 0.517 263 V N -4.804 115.240 119.914 0.218 0.000 3.382 263 V HA 0.277 4.397 4.120 0.000 0.000 0.296 263 V C 1.565 177.832 176.094 0.289 0.000 1.529 263 V CA -0.529 61.934 62.300 0.270 0.000 1.048 263 V CB -0.209 31.895 31.823 0.468 0.000 0.878 263 V HN -0.117 nan 8.190 nan 0.000 0.442 264 K N 2.753 123.280 120.400 0.212 0.000 2.280 264 K HA -0.097 4.223 4.320 0.000 0.000 0.202 264 K C 1.684 178.301 176.600 0.030 0.000 1.047 264 K CA 1.768 58.133 56.287 0.130 0.000 0.942 264 K CB -0.101 32.459 32.500 0.099 0.000 0.739 264 K HN 0.812 nan 8.250 nan 0.000 0.457 265 N N 0.597 119.316 118.700 0.032 0.000 2.398 265 N HA -0.029 4.711 4.740 0.000 0.000 0.188 265 N C 0.281 175.771 175.510 -0.033 0.000 1.122 265 N CA 0.184 53.226 53.050 -0.014 0.000 0.866 265 N CB -0.070 38.413 38.487 -0.006 0.000 0.970 265 N HN 0.061 nan 8.380 nan 0.000 0.462 266 I N 2.684 123.247 120.570 -0.012 0.000 2.416 266 I HA 0.211 4.381 4.170 0.000 0.000 0.288 266 I C -1.892 174.241 176.117 0.028 0.000 1.051 266 I CA -1.947 59.326 61.300 -0.045 0.000 1.375 266 I CB 0.998 38.828 38.000 -0.284 0.000 1.407 266 I HN -0.045 nan 8.210 nan 0.000 0.516 267 P HA 0.133 nan 4.420 nan 0.000 0.276 267 P C -0.942 176.480 177.300 0.204 0.000 1.244 267 P CA -0.292 62.777 63.100 -0.053 0.000 0.801 267 P CB 0.603 32.299 31.700 -0.006 0.000 1.006 268 F N 1.211 121.275 119.950 0.191 0.000 2.462 268 F HA 0.348 4.875 4.527 0.000 0.000 0.354 268 F C 1.170 177.053 175.800 0.138 0.000 1.192 268 F CA 0.147 58.233 58.000 0.143 0.000 1.173 268 F CB -0.632 38.328 39.000 -0.067 0.000 1.402 268 F HN 0.330 nan 8.300 nan 0.000 0.595 269 S N 2.167 118.099 115.700 0.387 0.000 2.643 269 S HA 0.464 4.934 4.470 0.000 0.000 0.266 269 S C -2.741 172.003 174.600 0.240 0.000 1.130 269 S CA -1.240 57.103 58.200 0.238 0.000 0.817 269 S CB 2.020 65.315 63.200 0.158 0.000 1.107 269 S HN 0.015 nan 8.310 nan 0.000 0.471 270 P HA -0.027 nan 4.420 nan 0.000 0.216 270 P C 0.964 178.323 177.300 0.099 0.000 1.150 270 P CA 1.479 64.651 63.100 0.120 0.000 0.837 270 P CB -0.015 31.723 31.700 0.062 0.000 0.786 271 E N -0.634 119.613 120.200 0.079 0.000 2.077 271 E HA -0.115 4.235 4.350 0.000 0.000 0.193 271 E C 2.275 178.902 176.600 0.045 0.000 0.989 271 E CA 1.651 58.077 56.400 0.043 0.000 0.800 271 E CB -1.525 28.194 29.700 0.031 0.000 0.746 271 E HN 0.217 nan 8.360 nan 0.000 0.452 272 G N 0.447 109.312 108.800 0.108 0.000 2.422 272 G HA2 -0.309 3.652 3.960 0.000 0.000 0.218 272 G HA3 -0.309 3.652 3.960 0.000 0.000 0.218 272 G C 1.417 176.291 174.900 -0.044 0.000 1.146 272 G CA 0.627 45.771 45.100 0.072 0.000 0.769 272 G HN 0.221 nan 8.290 nan 0.000 0.547 273 Q N 0.056 119.991 119.800 0.224 0.000 2.084 273 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 273 Q C 2.983 179.045 176.000 0.104 0.000 0.978 273 Q CA 1.922 57.898 55.803 0.287 0.000 0.844 273 Q CB -0.451 28.485 28.738 0.329 0.000 0.898 273 Q HN 0.669 nan 8.270 nan 0.000 0.426 274 T N -1.953 112.613 114.554 0.019 0.000 2.788 274 T HA -0.133 4.217 4.350 0.000 0.000 0.268 274 T C 1.961 176.617 174.700 -0.072 0.000 1.044 274 T CA 1.700 63.767 62.100 -0.055 0.000 1.139 274 T CB -0.550 68.279 68.868 -0.065 0.000 0.867 274 T HN 0.110 nan 8.240 nan 0.000 0.454 275 T N 1.235 115.741 114.554 -0.079 0.000 2.737 275 T HA 0.050 4.401 4.350 0.000 0.000 0.265 275 T C 1.325 175.952 174.700 -0.122 0.000 1.038 275 T CA 1.324 63.360 62.100 -0.107 0.000 1.144 275 T CB -0.623 68.172 68.868 -0.122 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.434 276 F N 1.698 121.439 119.950 -0.348 0.000 2.075 276 F HA -0.038 4.490 4.527 0.000 0.000 0.297 276 F C 2.006 177.763 175.800 -0.072 0.000 1.113 276 F CA 1.024 58.829 58.000 -0.324 0.000 1.218 276 F CB -0.501 38.136 39.000 -0.605 0.000 0.984 276 F HN 0.077 nan 8.300 nan 0.000 0.472 277 I N -0.404 120.180 120.570 0.022 0.000 2.208 277 I HA -0.343 3.828 4.170 0.000 0.000 0.245 277 I C 2.220 178.243 176.117 -0.156 0.000 1.097 277 I CA 1.850 63.131 61.300 -0.032 0.000 1.363 277 I CB -0.957 37.048 38.000 0.010 0.000 1.051 277 I HN 0.162 nan 8.210 nan 0.000 0.413 278 T N 0.602 115.063 114.554 -0.155 0.000 2.746 278 T HA -0.126 4.224 4.350 0.000 0.000 0.267 278 T C 1.700 176.308 174.700 -0.153 0.000 1.039 278 T CA 1.379 63.392 62.100 -0.146 0.000 1.142 278 T CB -0.294 68.500 68.868 -0.123 0.000 0.866 278 T HN 0.283 nan 8.240 nan 0.000 0.444 279 N N 0.889 119.474 118.700 -0.190 0.000 2.142 279 N HA -0.040 4.700 4.740 0.000 0.000 0.186 279 N C 1.950 177.320 175.510 -0.233 0.000 1.023 279 N CA 0.680 53.614 53.050 -0.193 0.000 0.852 279 N CB -0.779 37.593 38.487 -0.192 0.000 0.998 279 N HN 0.193 nan 8.380 nan 0.000 0.424 280 V N 1.404 121.109 119.914 -0.349 0.000 2.407 280 V HA -0.165 3.955 4.120 0.000 0.000 0.248 280 V C 2.352 178.339 176.094 -0.179 0.000 1.055 280 V CA 1.689 63.797 62.300 -0.321 0.000 1.049 280 V CB -0.990 30.607 31.823 -0.377 0.000 0.662 280 V HN 0.291 nan 8.190 nan 0.000 0.455 281 A N 0.452 123.191 122.820 -0.134 0.000 1.877 281 A HA -0.235 4.085 4.320 0.000 0.000 0.216 281 A C 2.071 179.611 177.584 -0.073 0.000 1.186 281 A CA 2.059 54.052 52.037 -0.072 0.000 0.620 281 A CB -0.640 18.321 19.000 -0.065 0.000 0.822 281 A HN 0.585 nan 8.150 nan 0.000 0.443 282 N N -0.178 118.467 118.700 -0.091 0.000 2.331 282 N HA -0.026 4.714 4.740 0.000 0.000 0.180 282 N C 1.630 177.093 175.510 -0.078 0.000 1.019 282 N CA 1.086 54.090 53.050 -0.076 0.000 0.881 282 N CB -0.297 38.144 38.487 -0.077 0.000 0.972 282 N HN 0.578 nan 8.380 nan 0.000 0.435 283 I N 0.362 120.869 120.570 -0.105 0.000 2.202 283 I HA -0.204 3.966 4.170 0.000 0.000 0.242 283 I C 2.101 178.168 176.117 -0.083 0.000 1.091 283 I CA 0.711 61.947 61.300 -0.107 0.000 1.368 283 I CB -0.222 37.681 38.000 -0.162 0.000 1.058 283 I HN -0.123 nan 8.210 nan 0.000 0.410 284 V N 0.206 120.073 119.914 -0.078 0.000 2.287 284 V HA -0.298 3.822 4.120 0.000 0.000 0.248 284 V C 2.478 178.560 176.094 -0.021 0.000 1.053 284 V CA 2.240 64.518 62.300 -0.037 0.000 1.027 284 V CB -0.640 31.179 31.823 -0.006 0.000 0.646 284 V HN 0.379 nan 8.190 nan 0.000 0.447 285 S N 0.541 116.224 115.700 -0.027 0.000 2.442 285 S HA -0.142 4.328 4.470 0.000 0.000 0.236 285 S C 2.048 176.631 174.600 -0.028 0.000 1.007 285 S CA 1.436 59.622 58.200 -0.023 0.000 0.965 285 S CB -0.300 62.883 63.200 -0.030 0.000 0.773 285 S HN 0.833 nan 8.310 nan 0.000 0.504 286 S N 0.443 116.121 115.700 -0.037 0.000 2.562 286 S HA 0.130 4.601 4.470 0.000 0.000 0.221 286 S C 0.491 175.070 174.600 -0.035 0.000 0.975 286 S CA -0.283 57.894 58.200 -0.037 0.000 0.918 286 S CB -0.219 62.954 63.200 -0.044 0.000 0.772 286 S HN 0.133 nan 8.310 nan 0.000 0.531 287 V N 2.222 122.118 119.914 -0.029 0.000 2.539 287 V HA 0.419 4.540 4.120 0.000 0.000 0.292 287 V C 0.628 176.714 176.094 -0.014 0.000 1.045 287 V CA -0.771 61.515 62.300 -0.024 0.000 0.945 287 V CB 1.479 33.292 31.823 -0.016 0.000 0.993 287 V HN 0.425 nan 8.190 nan 0.000 0.464 288 S N 4.856 120.545 115.700 -0.017 0.000 2.555 288 S HA 0.119 4.589 4.470 0.000 0.000 0.293 288 S C 1.028 175.631 174.600 0.004 0.000 1.248 288 S CA 0.153 58.346 58.200 -0.012 0.000 1.096 288 S CB -0.689 62.499 63.200 -0.019 0.000 0.881 288 S HN 0.804 nan 8.310 nan 0.000 0.498 289 R N 1.600 122.104 120.500 0.008 0.000 3.776 289 R HA -0.141 4.199 4.340 0.000 0.000 0.312 289 R C 0.564 176.889 176.300 0.042 0.000 1.181 289 R CA 0.653 56.767 56.100 0.023 0.000 0.836 289 R CB -2.441 27.875 30.300 0.026 0.000 1.324 289 R HN 0.708 nan 8.270 nan 0.000 0.501 290 G N 0.686 109.506 108.800 0.032 0.000 2.360 290 G HA2 0.396 4.357 3.960 0.000 0.000 0.279 290 G HA3 0.396 4.357 3.960 0.000 0.000 0.279 290 G C 0.951 175.887 174.900 0.061 0.000 1.189 290 G CA 0.060 45.188 45.100 0.046 0.000 0.941 290 G HN 0.247 nan 8.290 nan 0.000 0.445 291 V N 0.429 120.411 119.914 0.113 0.000 3.502 291 V HA 0.679 4.799 4.120 0.000 0.000 0.288 291 V C 0.759 176.997 176.094 0.239 0.000 1.461 291 V CA 0.488 62.874 62.300 0.144 0.000 1.029 291 V CB 0.147 32.082 31.823 0.187 0.000 0.843 291 V HN 0.883 nan 8.190 nan 0.000 0.438 292 G N 0.025 108.979 108.800 0.257 0.000 2.692 292 G HA2 0.699 4.659 3.960 0.000 0.000 0.291 292 G HA3 0.699 4.659 3.960 0.000 0.000 0.291 292 G C -2.153 172.885 174.900 0.230 0.000 1.423 292 G CA -0.662 44.617 45.100 0.299 0.000 0.843 292 G HN 0.443 nan 8.290 nan 0.000 0.486 293 L N 0.033 121.332 121.223 0.126 0.000 2.493 293 L HA 0.802 5.142 4.340 0.000 0.000 0.265 293 L C -1.874 175.031 176.870 0.059 0.000 0.954 293 L CA -0.869 54.080 54.840 0.181 0.000 0.844 293 L CB 1.741 43.885 42.059 0.142 0.000 1.302 293 L HN 0.439 nan 8.230 nan 0.000 0.405 294 F N 4.043 124.159 119.950 0.277 0.000 2.507 294 F HA 0.358 4.886 4.527 0.000 0.000 0.328 294 F C -0.568 175.456 175.800 0.372 0.000 1.136 294 F CA -0.499 57.684 58.000 0.304 0.000 0.930 294 F CB 1.493 40.637 39.000 0.240 0.000 1.166 294 F HN 0.320 nan 8.300 nan 0.000 0.436 295 Y N 2.561 123.157 120.300 0.493 0.000 2.319 295 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 295 Y C -0.664 175.557 175.900 0.536 0.000 1.133 295 Y CA -0.829 57.587 58.100 0.527 0.000 1.265 295 Y CB 0.686 39.504 38.460 0.597 0.000 1.218 295 Y HN 0.667 nan 8.280 nan 0.000 0.508 296 W N 7.554 128.901 121.300 0.078 0.000 2.332 296 W HA 0.285 4.945 4.660 0.000 0.000 0.306 296 W C -0.319 176.444 176.519 0.407 0.000 1.149 296 W CA -0.691 56.817 57.345 0.271 0.000 1.271 296 W CB 0.207 29.853 29.460 0.311 0.000 1.243 296 W HN 0.663 nan 8.180 nan 0.000 0.459 297 E N 5.261 125.363 120.200 -0.164 0.000 2.210 297 E HA -0.234 4.116 4.350 0.000 0.000 0.201 297 E C -1.594 175.153 176.600 0.246 0.000 1.339 297 E CA 0.811 57.124 56.400 -0.146 0.000 0.699 297 E CB -0.903 28.458 29.700 -0.565 0.000 1.126 297 E HN 0.494 nan 8.360 nan 0.000 0.355 298 P HA -0.107 nan 4.420 nan 0.000 0.222 298 P C 0.795 178.317 177.300 0.371 0.000 1.147 298 P CA 1.558 64.950 63.100 0.487 0.000 0.790 298 P CB 0.317 32.283 31.700 0.443 0.000 0.780 299 A N -2.209 120.662 122.820 0.085 0.000 2.465 299 A HA 0.128 4.448 4.320 0.000 0.000 0.255 299 A C 0.511 178.169 177.584 0.123 0.000 1.274 299 A CA -0.523 51.382 52.037 -0.221 0.000 0.920 299 A CB -0.943 17.477 19.000 -0.966 0.000 1.033 299 A HN 0.111 nan 8.150 nan 0.000 0.516 300 W N 2.599 123.897 121.300 -0.004 0.000 1.518 300 W HA 0.250 4.910 4.660 0.000 0.000 0.426 300 W C 1.098 177.640 176.519 0.037 0.000 0.675 300 W CA -1.376 55.980 57.345 0.019 0.000 1.936 300 W CB -0.537 28.896 29.460 -0.044 0.000 1.749 300 W HN 0.520 nan 8.180 nan 0.000 0.247 301 I N -1.011 119.711 120.570 0.254 0.000 2.700 301 I HA -0.197 3.973 4.170 0.000 0.000 0.261 301 I C 1.036 177.107 176.117 -0.077 0.000 1.219 301 I CA 1.430 62.758 61.300 0.046 0.000 1.463 301 I CB -0.482 37.492 38.000 -0.042 0.000 1.092 301 I HN 0.105 nan 8.210 nan 0.000 0.452 302 H N 0.771 119.936 119.070 0.158 0.000 2.539 302 H HA 0.161 4.717 4.556 0.000 0.000 0.267 302 H C 0.268 175.522 175.328 -0.122 0.000 0.982 302 H CA 0.175 56.262 56.048 0.065 0.000 1.146 302 H CB 0.099 29.955 29.762 0.156 0.000 1.382 302 H HN 0.381 nan 8.280 nan 0.000 0.577 303 N N -0.091 118.443 118.700 -0.277 0.000 2.646 303 N HA 0.166 4.906 4.740 0.000 0.000 0.296 303 N C 0.816 176.092 175.510 -0.389 0.000 1.886 303 N CA 0.323 53.024 53.050 -0.582 0.000 0.855 303 N CB -0.014 37.537 38.487 -1.561 0.000 1.336 303 N HN 0.153 nan 8.380 nan 0.000 0.496 304 A N 0.963 123.678 122.820 -0.175 0.000 1.927 304 A HA -0.264 4.056 4.320 0.000 0.000 0.220 304 A C 1.930 179.459 177.584 -0.091 0.000 1.185 304 A CA 1.974 53.963 52.037 -0.080 0.000 0.639 304 A CB -0.618 18.354 19.000 -0.047 0.000 0.820 304 A HN 0.730 nan 8.150 nan 0.000 0.451 305 N N 0.127 118.735 118.700 -0.155 0.000 2.512 305 N HA -0.033 4.707 4.740 0.000 0.000 0.183 305 N C 0.439 175.839 175.510 -0.182 0.000 1.073 305 N CA 0.985 53.919 53.050 -0.193 0.000 0.911 305 N CB -0.628 37.727 38.487 -0.221 0.000 0.964 305 N HN 0.556 nan 8.380 nan 0.000 0.447 306 L N -0.052 121.081 121.223 -0.151 0.000 3.739 306 L HA -0.252 4.088 4.340 0.000 0.000 0.442 306 L C 1.107 177.988 176.870 0.018 0.000 1.241 306 L CA 0.442 55.277 54.840 -0.008 0.000 0.819 306 L CB -2.081 40.141 42.059 0.271 0.000 1.679 306 L HN 0.509 nan 8.230 nan 0.000 0.889 307 G N -0.892 107.819 108.800 -0.149 0.000 2.189 307 G HA2 -0.351 3.610 3.960 0.000 0.000 0.267 307 G HA3 -0.351 3.610 3.960 0.000 0.000 0.267 307 G C 0.398 175.220 174.900 -0.130 0.000 0.975 307 G CA 0.854 45.859 45.100 -0.158 0.000 0.644 307 G HN 1.046 nan 8.290 nan 0.000 0.537 308 S N -0.958 114.593 115.700 -0.248 0.000 2.745 308 S HA 0.741 5.211 4.470 0.000 0.000 0.292 308 S C 1.582 175.947 174.600 -0.391 0.000 1.133 308 S CA 0.745 58.687 58.200 -0.429 0.000 0.998 308 S CB 1.674 64.098 63.200 -1.294 0.000 1.087 308 S HN 1.342 nan 8.310 nan 0.000 0.551 309 S N -0.947 114.515 115.700 -0.397 0.000 2.522 309 S HA 0.074 4.544 4.470 0.000 0.000 0.227 309 S C 0.654 175.057 174.600 -0.328 0.000 0.986 309 S CA -0.253 57.787 58.200 -0.267 0.000 0.929 309 S CB -1.044 62.061 63.200 -0.158 0.000 0.769 309 S HN 0.646 nan 8.310 nan 0.000 0.529 310 c N 2.497 120.788 118.600 -0.516 0.000 2.514 310 c HA 0.734 5.304 4.570 0.000 0.000 0.392 310 c C 2.131 176.004 174.090 -0.362 0.000 1.294 310 c CA -0.211 55.837 56.329 -0.468 0.000 1.957 310 c CB 0.081 42.227 42.510 -0.607 0.000 2.541 310 c HN 0.650 nan 8.230 nan 0.000 0.569 311 A N 2.194 124.850 122.820 -0.275 0.000 1.917 311 A HA -0.102 4.218 4.320 0.000 0.000 0.219 311 A C 0.801 178.291 177.584 -0.156 0.000 1.182 311 A CA 1.957 53.880 52.037 -0.191 0.000 0.633 311 A CB -0.102 18.809 19.000 -0.147 0.000 0.819 311 A HN 0.864 nan 8.150 nan 0.000 0.448 312 D N -2.077 118.231 120.400 -0.154 0.000 2.763 312 D HA 0.293 4.933 4.640 0.000 0.000 0.235 312 D C -0.930 175.360 176.300 -0.017 0.000 1.334 312 D CA -0.498 53.463 54.000 -0.065 0.000 0.950 312 D CB 0.731 41.519 40.800 -0.020 0.000 1.433 312 D HN 0.050 nan 8.370 nan 0.000 0.580 313 N N 1.415 120.157 118.700 0.070 0.000 2.177 313 N HA 0.040 4.780 4.740 0.000 0.000 0.218 313 N C 0.356 176.103 175.510 0.395 0.000 1.182 313 N CA 0.032 53.224 53.050 0.236 0.000 0.882 313 N CB 1.076 39.727 38.487 0.273 0.000 1.052 313 N HN 0.539 nan 8.380 nan 0.000 0.519 314 T N -1.622 113.106 114.554 0.291 0.000 2.788 314 T HA 0.340 4.690 4.350 0.000 0.000 0.287 314 T C 1.042 175.927 174.700 0.308 0.000 1.007 314 T CA -0.242 62.067 62.100 0.347 0.000 1.005 314 T CB 1.094 70.135 68.868 0.288 0.000 1.012 314 T HN -0.068 nan 8.240 nan 0.000 0.530 315 M N 0.431 120.239 119.600 0.347 0.000 2.589 315 M HA 0.389 4.870 4.480 0.000 0.000 0.344 315 M C -1.281 175.075 176.300 0.094 0.000 1.168 315 M CA -0.170 55.236 55.300 0.177 0.000 0.956 315 M CB 0.195 32.829 32.600 0.056 0.000 1.370 315 M HN 0.447 nan 8.290 nan 0.000 0.518 316 F N -0.330 119.691 119.950 0.119 0.000 2.576 316 F HA 0.452 4.979 4.527 0.000 0.000 0.313 316 F C 0.751 176.611 175.800 0.101 0.000 1.078 316 F CA -1.276 56.801 58.000 0.127 0.000 0.921 316 F CB 1.545 40.662 39.000 0.196 0.000 1.232 316 F HN -0.035 nan 8.300 nan 0.000 0.459 317 S N 1.049 116.888 115.700 0.232 0.000 2.608 317 S HA 0.100 4.570 4.470 0.000 0.000 0.261 317 S C 0.676 175.357 174.600 0.134 0.000 1.314 317 S CA -0.558 57.727 58.200 0.141 0.000 0.992 317 S CB 0.797 64.054 63.200 0.095 0.000 0.935 317 S HN 0.639 nan 8.310 nan 0.000 0.564 318 Q N 0.565 120.405 119.800 0.067 0.000 2.500 318 Q HA -0.025 4.315 4.340 0.000 0.000 0.213 318 Q C 1.967 177.962 176.000 -0.007 0.000 0.974 318 Q CA 1.225 57.037 55.803 0.014 0.000 0.918 318 Q CB -0.374 28.364 28.738 0.000 0.000 0.980 318 Q HN 0.924 nan 8.270 nan 0.000 0.505 319 S N -2.120 113.599 115.700 0.031 0.000 2.556 319 S HA 0.295 4.766 4.470 0.000 0.000 0.216 319 S C 1.272 175.886 174.600 0.023 0.000 0.970 319 S CA 0.419 58.629 58.200 0.017 0.000 0.912 319 S CB 0.640 63.859 63.200 0.031 0.000 0.790 319 S HN 0.363 nan 8.310 nan 0.000 0.504 320 G N 0.820 109.674 108.800 0.090 0.000 2.144 320 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 320 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 320 G C -0.253 174.912 174.900 0.442 0.000 0.988 320 G CA 0.071 45.275 45.100 0.174 0.000 0.659 320 G HN 0.724 nan 8.290 nan 0.000 0.522 321 Q N 0.522 120.517 119.800 0.325 0.000 2.278 321 Q HA 0.702 5.042 4.340 0.000 0.000 0.257 321 Q C 0.682 176.738 176.000 0.092 0.000 0.928 321 Q CA -0.042 55.907 55.803 0.244 0.000 0.932 321 Q CB 1.018 29.822 28.738 0.110 0.000 1.221 321 Q HN 0.993 nan 8.270 nan 0.000 0.434 322 A N 4.848 127.560 122.820 -0.180 0.000 2.540 322 A HA 0.172 4.492 4.320 0.000 0.000 0.239 322 A C -0.185 177.159 177.584 -0.400 0.000 1.061 322 A CA -0.034 51.480 52.037 -0.872 0.000 0.758 322 A CB 0.050 18.632 19.000 -0.697 0.000 0.991 322 A HN 0.839 nan 8.150 nan 0.000 0.502 323 L N 2.310 123.301 121.223 -0.387 0.000 2.468 323 L HA 0.183 4.523 4.340 0.000 0.000 0.254 323 L C 1.963 178.751 176.870 -0.138 0.000 1.171 323 L CA 0.176 54.917 54.840 -0.164 0.000 0.809 323 L CB 0.992 43.000 42.059 -0.084 0.000 1.155 323 L HN 1.007 nan 8.230 nan 0.000 0.473 324 S N -1.237 114.420 115.700 -0.072 0.000 2.419 324 S HA -0.178 4.292 4.470 0.000 0.000 0.235 324 S C 1.759 176.324 174.600 -0.058 0.000 1.019 324 S CA 1.099 59.267 58.200 -0.055 0.000 0.982 324 S CB -0.546 62.637 63.200 -0.029 0.000 0.789 324 S HN 0.796 nan 8.310 nan 0.000 0.490 325 S N 1.790 117.456 115.700 -0.057 0.000 2.447 325 S HA 0.054 4.524 4.470 0.000 0.000 0.233 325 S C 1.647 176.192 174.600 -0.091 0.000 1.006 325 S CA 0.719 58.882 58.200 -0.062 0.000 0.957 325 S CB -0.728 62.455 63.200 -0.028 0.000 0.773 325 S HN 0.393 nan 8.310 nan 0.000 0.507 326 L N 3.165 124.340 121.223 -0.080 0.000 2.187 326 L HA -0.043 4.298 4.340 0.000 0.000 0.213 326 L C 2.428 179.343 176.870 0.076 0.000 1.100 326 L CA 1.795 56.641 54.840 0.010 0.000 0.765 326 L CB -0.952 41.055 42.059 -0.086 0.000 0.904 326 L HN 0.566 nan 8.230 nan 0.000 0.437 327 S N -2.431 113.265 115.700 -0.007 0.000 2.555 327 S HA -0.106 4.364 4.470 0.000 0.000 0.230 327 S C 1.989 176.564 174.600 -0.041 0.000 0.978 327 S CA 0.775 58.977 58.200 0.003 0.000 0.934 327 S CB -1.000 62.188 63.200 -0.019 0.000 0.766 327 S HN 0.284 nan 8.310 nan 0.000 0.533 328 V N 0.940 120.763 119.914 -0.153 0.000 2.469 328 V HA -0.110 4.010 4.120 0.000 0.000 0.251 328 V C 1.638 177.551 176.094 -0.301 0.000 1.064 328 V CA 1.649 63.787 62.300 -0.270 0.000 1.066 328 V CB -0.954 30.620 31.823 -0.413 0.000 0.667 328 V HN 0.585 nan 8.190 nan 0.000 0.461 329 F N 0.095 120.026 119.950 -0.033 0.000 2.641 329 F HA -0.043 4.484 4.527 0.000 0.000 0.298 329 F C 2.348 178.123 175.800 -0.043 0.000 1.146 329 F CA 1.141 59.118 58.000 -0.037 0.000 1.464 329 F CB -0.408 38.567 39.000 -0.040 0.000 1.101 329 F HN 0.277 nan 8.300 nan 0.000 0.585 330 Q N -0.426 119.417 119.800 0.072 0.000 2.425 330 Q HA 0.085 4.426 4.340 0.000 0.000 0.204 330 Q C 1.241 177.239 176.000 -0.004 0.000 0.933 330 Q CA 0.363 56.185 55.803 0.032 0.000 0.939 330 Q CB 0.191 28.939 28.738 0.017 0.000 1.044 330 Q HN 0.402 nan 8.270 nan 0.000 0.513 331 R N 0.286 120.768 120.500 -0.030 0.000 2.565 331 R HA 0.287 4.628 4.340 0.000 0.000 0.347 331 R C 0.414 176.684 176.300 -0.051 0.000 1.010 331 R CA -0.020 56.053 56.100 -0.044 0.000 1.126 331 R CB 0.601 30.866 30.300 -0.059 0.000 1.331 331 R HN 0.174 nan 8.270 nan 0.000 0.552 332 I N 0.000 120.545 120.570 -0.041 0.000 2.984 332 I HA 0.000 4.170 4.170 0.000 0.000 0.288 332 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 332 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494