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 3lu1_1_C DATA FIRST_RESID 3 DATA SEQUENCE SRYEEITQQL IFSPKTWLIT GVAGFIGSNL LEKLLKLNQV VIGLDNFSTG DATA SEQUENCE HQYNLDEVKT LVSTEQWSRF CFIEGDIRDL TTCEQVMKGV DHVLHQAALG DATA SEQUENCE SVPRSIVDPI TTNATNITGF LNILHAAKNA QVQSFTYAAS SSTYGDHPAL DATA SEQUENCE PKVEENIGNP LSPYAVTKYV NEIYAQVYAR TYGFKTIGLR YFNVFGRRQD DATA SEQUENCE PNGAYAAVIP KWTAAMLKGD DVYINGDGET SRDFCYIDNV IQMNILSALA DATA SEQUENCE KDSAKDNIYN VAVGDRTTLN ELSGYIYDEL NLIHHXXXXX IKYREFRSGD DATA SEQUENCE VRHSQADVTK AIDLLKYRPN IKIREGLRLS MPWYVRFLK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.633 174.600 0.055 0.000 1.055 3 S CA 0.000 58.226 58.200 0.044 0.000 1.107 3 S CB 0.000 63.217 63.200 0.028 0.000 0.593 4 R N 1.441 121.986 120.500 0.074 0.000 2.081 4 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 4 R C 1.897 178.274 176.300 0.128 0.000 1.131 4 R CA 2.143 58.293 56.100 0.084 0.000 0.960 4 R CB -1.001 29.345 30.300 0.077 0.000 0.856 4 R HN 0.518 nan 8.270 nan 0.000 0.436 5 Y N 1.457 121.764 120.300 0.011 0.000 2.145 5 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 5 Y C 1.584 177.486 175.900 0.002 0.000 1.145 5 Y CA 2.214 60.319 58.100 0.008 0.000 1.148 5 Y CB -0.309 38.157 38.460 0.010 0.000 0.981 5 Y HN 0.277 nan 8.280 nan 0.000 0.507 6 E N -0.126 120.009 120.200 -0.108 0.000 2.150 6 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 6 E C 2.169 178.708 176.600 -0.102 0.000 0.985 6 E CA 1.125 57.411 56.400 -0.190 0.000 0.814 6 E CB -0.180 29.466 29.700 -0.089 0.000 0.752 6 E HN 0.626 nan 8.360 nan 0.000 0.466 7 E N 0.910 121.096 120.200 -0.023 0.000 2.051 7 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 7 E C 2.057 178.667 176.600 0.017 0.000 0.991 7 E CA 0.938 57.347 56.400 0.015 0.000 0.799 7 E CB -0.011 29.711 29.700 0.038 0.000 0.748 7 E HN 0.235 nan 8.360 nan 0.000 0.449 8 I N 1.071 121.648 120.570 0.012 0.000 2.179 8 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 8 I C 2.678 178.784 176.117 -0.017 0.000 1.088 8 I CA 1.719 63.037 61.300 0.031 0.000 1.357 8 I CB -0.448 37.602 38.000 0.082 0.000 1.051 8 I HN 0.329 nan 8.210 nan 0.000 0.409 9 T N -1.774 112.698 114.554 -0.138 0.000 2.833 9 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 9 T C 1.813 176.410 174.700 -0.171 0.000 1.054 9 T CA 0.830 62.811 62.100 -0.199 0.000 1.135 9 T CB -0.239 68.392 68.868 -0.396 0.000 0.869 9 T HN 0.244 nan 8.240 nan 0.000 0.466 10 Q N 1.281 120.999 119.800 -0.137 0.000 2.046 10 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 10 Q C 2.518 178.446 176.000 -0.119 0.000 0.975 10 Q CA 1.524 57.224 55.803 -0.171 0.000 0.836 10 Q CB -0.519 28.236 28.738 0.028 0.000 0.896 10 Q HN 0.681 nan 8.270 nan 0.000 0.428 11 Q N 0.146 120.016 119.800 0.117 0.000 2.181 11 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 11 Q C 2.214 178.298 176.000 0.140 0.000 0.980 11 Q CA 0.773 56.716 55.803 0.233 0.000 0.862 11 Q CB -0.047 28.795 28.738 0.172 0.000 0.905 11 Q HN 0.305 nan 8.270 nan 0.000 0.429 12 L N -0.054 121.201 121.223 0.054 0.000 2.056 12 L HA -0.198 4.141 4.340 -0.000 0.000 0.207 12 L C 2.191 179.060 176.870 -0.002 0.000 1.078 12 L CA 0.905 55.792 54.840 0.078 0.000 0.749 12 L CB -0.289 41.826 42.059 0.095 0.000 0.901 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 I N -0.967 119.492 120.570 -0.186 0.000 2.264 13 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 13 I C 2.182 178.161 176.117 -0.230 0.000 1.111 13 I CA 1.513 62.631 61.300 -0.303 0.000 1.382 13 I CB -0.161 37.505 38.000 -0.556 0.000 1.060 13 I HN 0.148 nan 8.210 nan 0.000 0.418 14 F N 0.196 120.168 119.950 0.037 0.000 2.270 14 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 14 F C 1.383 177.210 175.800 0.044 0.000 1.087 14 F CA 0.434 58.455 58.000 0.035 0.000 1.365 14 F CB -0.303 38.713 39.000 0.027 0.000 1.056 14 F HN -0.180 nan 8.300 nan 0.000 0.506 15 S N 0.911 116.746 115.700 0.224 0.000 2.158 15 S HA 0.348 4.818 4.470 -0.000 0.000 0.160 15 S C -2.617 172.068 174.600 0.142 0.000 1.693 15 S CA -1.121 57.173 58.200 0.156 0.000 1.251 15 S CB 0.729 64.012 63.200 0.137 0.000 1.153 15 S HN -0.207 nan 8.310 nan 0.000 0.439 16 P HA 0.158 nan 4.420 nan 0.000 0.266 16 P C -0.163 177.244 177.300 0.179 0.000 1.195 16 P CA -0.116 63.085 63.100 0.169 0.000 0.768 16 P CB 0.600 32.381 31.700 0.135 0.000 0.838 17 K N 1.287 121.847 120.400 0.267 0.000 2.258 17 K HA 0.486 4.806 4.320 -0.000 0.000 0.236 17 K C -0.145 176.554 176.600 0.166 0.000 1.008 17 K CA -0.544 55.820 56.287 0.129 0.000 0.869 17 K CB 0.718 33.225 32.500 0.011 0.000 1.171 17 K HN 0.237 nan 8.250 nan 0.000 0.447 18 T N 1.416 115.969 114.554 -0.003 0.000 2.771 18 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 18 T C -0.726 173.956 174.700 -0.030 0.000 0.954 18 T CA -0.410 61.734 62.100 0.073 0.000 1.045 18 T CB 0.104 68.986 68.868 0.022 0.000 0.917 18 T HN 0.263 nan 8.240 nan 0.000 0.484 19 W N 2.914 124.269 121.300 0.092 0.000 2.666 19 W HA 0.637 5.297 4.660 0.000 0.000 0.334 19 W C -0.592 175.977 176.519 0.084 0.000 1.051 19 W CA -1.122 56.287 57.345 0.106 0.000 1.224 19 W CB 0.935 30.452 29.460 0.094 0.000 1.405 19 W HN 0.388 nan 8.180 nan 0.000 0.513 20 L N 4.849 126.241 121.223 0.281 0.000 2.287 20 L HA 0.640 4.980 4.340 -0.000 0.000 0.287 20 L C -1.045 175.950 176.870 0.208 0.000 1.022 20 L CA -0.624 54.335 54.840 0.199 0.000 0.814 20 L CB 0.340 42.473 42.059 0.124 0.000 1.217 20 L HN 0.374 nan 8.230 nan 0.000 0.420 21 I N 4.663 125.349 120.570 0.192 0.000 2.355 21 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 21 I C 0.224 176.420 176.117 0.131 0.000 0.999 21 I CA -0.496 60.893 61.300 0.148 0.000 1.163 21 I CB 1.670 39.741 38.000 0.118 0.000 1.316 21 I HN 0.699 nan 8.210 nan 0.000 0.454 22 T N 1.589 116.207 114.554 0.106 0.000 2.845 22 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 22 T C 0.912 175.627 174.700 0.025 0.000 0.980 22 T CA 0.012 62.165 62.100 0.088 0.000 1.071 22 T CB 1.564 70.534 68.868 0.170 0.000 0.941 22 T HN 1.065 nan 8.240 nan 0.000 0.487 23 G N 1.475 110.297 108.800 0.037 0.000 2.182 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 23 G C 0.634 175.563 174.900 0.049 0.000 1.042 23 G CA 0.105 45.220 45.100 0.025 0.000 0.775 23 G HN 1.191 nan 8.290 nan 0.000 0.501 24 V N -0.441 119.536 119.914 0.104 0.000 2.809 24 V HA 0.268 4.388 4.120 -0.000 0.000 0.256 24 V C 2.517 178.666 176.094 0.091 0.000 1.080 24 V CA 2.701 65.069 62.300 0.113 0.000 1.102 24 V CB -0.095 31.868 31.823 0.235 0.000 0.705 24 V HN 1.269 nan 8.190 nan 0.000 0.475 25 A N -0.655 122.236 122.820 0.117 0.000 2.275 25 A HA 0.536 4.856 4.320 -0.000 0.000 0.212 25 A C 1.187 178.830 177.584 0.098 0.000 1.201 25 A CA 0.562 52.675 52.037 0.126 0.000 0.843 25 A CB -0.560 18.594 19.000 0.258 0.000 0.873 25 A HN 0.611 nan 8.150 nan 0.000 0.492 26 G N -2.171 106.675 108.800 0.076 0.000 2.557 26 G HA2 0.389 4.349 3.960 -0.000 0.000 0.302 26 G HA3 0.389 4.349 3.960 -0.000 0.000 0.302 26 G C 0.588 175.557 174.900 0.115 0.000 1.311 26 G CA -0.210 44.946 45.100 0.093 0.000 1.030 26 G HN 0.124 nan 8.290 nan 0.000 0.509 27 F N 0.177 120.113 119.950 -0.023 0.000 2.015 27 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 27 F C 2.351 178.075 175.800 -0.127 0.000 1.141 27 F CA 1.804 59.753 58.000 -0.086 0.000 1.192 27 F CB -0.605 38.356 39.000 -0.066 0.000 0.957 27 F HN 0.233 nan 8.300 nan 0.000 0.491 28 I N 0.275 120.510 120.570 -0.558 0.000 2.202 28 I HA -0.150 4.019 4.170 -0.000 0.000 0.242 28 I C 2.797 178.702 176.117 -0.354 0.000 1.091 28 I CA 1.291 62.161 61.300 -0.717 0.000 1.368 28 I CB -1.390 36.247 38.000 -0.605 0.000 1.058 28 I HN 0.350 nan 8.210 nan 0.000 0.410 29 G N 0.794 109.484 108.800 -0.183 0.000 2.440 29 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 29 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 29 G C 1.818 176.654 174.900 -0.108 0.000 1.154 29 G CA 1.275 46.313 45.100 -0.104 0.000 0.767 29 G HN 0.510 nan 8.290 nan 0.000 0.552 30 S N 0.608 116.254 115.700 -0.090 0.000 2.402 30 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 30 S C 2.062 176.585 174.600 -0.130 0.000 1.021 30 S CA 1.241 59.392 58.200 -0.081 0.000 0.974 30 S CB -0.399 62.790 63.200 -0.018 0.000 0.800 30 S HN 0.375 nan 8.310 nan 0.000 0.484 31 N N 1.675 120.263 118.700 -0.186 0.000 2.188 31 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 31 N C 1.747 177.124 175.510 -0.222 0.000 1.018 31 N CA 1.258 54.173 53.050 -0.225 0.000 0.858 31 N CB -0.388 37.898 38.487 -0.335 0.000 0.989 31 N HN 0.427 nan 8.380 nan 0.000 0.426 32 L N 0.526 121.612 121.223 -0.229 0.000 2.093 32 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 32 L C 2.343 179.077 176.870 -0.226 0.000 1.085 32 L CA 0.419 55.126 54.840 -0.222 0.000 0.755 32 L CB -0.305 41.638 42.059 -0.192 0.000 0.904 32 L HN 0.125 nan 8.230 nan 0.000 0.435 33 L N 0.247 121.350 121.223 -0.200 0.000 1.976 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 33 L C 2.514 179.258 176.870 -0.211 0.000 1.071 33 L CA 1.957 56.657 54.840 -0.233 0.000 0.746 33 L CB -0.683 41.211 42.059 -0.276 0.000 0.890 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 E N -0.547 119.559 120.200 -0.157 0.000 2.086 34 E HA -0.371 3.979 4.350 -0.000 0.000 0.200 34 E C 2.218 178.746 176.600 -0.121 0.000 1.012 34 E CA 1.998 58.334 56.400 -0.107 0.000 0.812 34 E CB -0.095 29.556 29.700 -0.082 0.000 0.743 34 E HN 0.380 nan 8.360 nan 0.000 0.453 35 K N 0.526 120.834 120.400 -0.153 0.000 2.026 35 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 35 K C 2.200 178.675 176.600 -0.207 0.000 1.048 35 K CA 1.280 57.472 56.287 -0.159 0.000 0.929 35 K CB -0.388 32.017 32.500 -0.157 0.000 0.713 35 K HN 0.178 nan 8.250 nan 0.000 0.439 36 L N 0.308 121.357 121.223 -0.290 0.000 2.083 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 36 L C 2.310 179.041 176.870 -0.231 0.000 1.083 36 L CA 1.008 55.618 54.840 -0.385 0.000 0.752 36 L CB -0.378 41.333 42.059 -0.581 0.000 0.899 36 L HN 0.192 nan 8.230 nan 0.000 0.433 37 L N -0.451 120.672 121.223 -0.166 0.000 2.093 37 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 37 L C 2.462 179.301 176.870 -0.052 0.000 1.085 37 L CA 1.257 56.049 54.840 -0.079 0.000 0.755 37 L CB -0.442 41.590 42.059 -0.045 0.000 0.904 37 L HN 0.219 nan 8.230 nan 0.000 0.435 38 K N 0.175 120.531 120.400 -0.073 0.000 2.360 38 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 38 K C 1.514 178.063 176.600 -0.086 0.000 1.046 38 K CA 0.804 57.053 56.287 -0.065 0.000 0.945 38 K CB 0.035 32.494 32.500 -0.069 0.000 0.750 38 K HN 0.337 nan 8.250 nan 0.000 0.464 39 L N 0.857 122.013 121.223 -0.112 0.000 2.700 39 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 39 L C -0.415 176.411 176.870 -0.074 0.000 1.156 39 L CA -0.241 54.528 54.840 -0.120 0.000 0.946 39 L CB -0.182 41.784 42.059 -0.155 0.000 1.216 39 L HN 0.205 nan 8.230 nan 0.000 0.493 40 N N -0.172 118.502 118.700 -0.044 0.000 2.741 40 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 40 N C -0.025 175.506 175.510 0.035 0.000 1.115 40 N CA 0.749 53.799 53.050 0.000 0.000 0.724 40 N CB -0.987 37.500 38.487 -0.001 0.000 1.090 40 N HN 0.370 nan 8.380 nan 0.000 0.558 41 Q N 0.153 119.968 119.800 0.024 0.000 2.340 41 Q HA 0.347 4.686 4.340 -0.000 0.000 0.249 41 Q C 0.501 176.585 176.000 0.139 0.000 0.957 41 Q CA -0.287 55.584 55.803 0.113 0.000 0.882 41 Q CB 1.185 29.929 28.738 0.011 0.000 1.235 41 Q HN 0.094 nan 8.270 nan 0.000 0.439 42 V N 2.768 122.809 119.914 0.213 0.000 2.455 42 V HA 0.188 4.308 4.120 -0.000 0.000 0.273 42 V C 0.083 176.330 176.094 0.256 0.000 1.045 42 V CA -0.229 62.180 62.300 0.182 0.000 0.976 42 V CB 1.143 33.050 31.823 0.141 0.000 0.993 42 V HN 0.438 nan 8.190 nan 0.000 0.475 43 V N 7.013 127.057 119.914 0.217 0.000 2.588 43 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 43 V C -0.299 175.953 176.094 0.265 0.000 1.042 43 V CA -0.503 61.961 62.300 0.274 0.000 0.877 43 V CB 2.048 34.004 31.823 0.222 0.000 0.996 43 V HN 0.670 nan 8.190 nan 0.000 0.425 44 I N 3.434 124.135 120.570 0.220 0.000 2.377 44 I HA 0.717 4.887 4.170 -0.000 0.000 0.293 44 I C 0.647 176.879 176.117 0.192 0.000 0.987 44 I CA -0.061 61.310 61.300 0.119 0.000 1.185 44 I CB 1.897 39.925 38.000 0.047 0.000 1.341 44 I HN 0.733 nan 8.210 nan 0.000 0.455 45 G N 6.814 115.722 108.800 0.180 0.000 2.513 45 G HA2 0.676 4.635 3.960 -0.000 0.000 0.317 45 G HA3 0.676 4.635 3.960 -0.000 0.000 0.317 45 G C -1.482 173.480 174.900 0.104 0.000 1.277 45 G CA -0.446 44.855 45.100 0.334 0.000 0.955 45 G HN 0.459 nan 8.290 nan 0.000 0.484 46 L N 2.299 123.580 121.223 0.097 0.000 2.406 46 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 46 L C -1.705 175.178 176.870 0.021 0.000 0.980 46 L CA -0.645 54.149 54.840 -0.077 0.000 0.831 46 L CB 2.070 44.098 42.059 -0.051 0.000 1.253 46 L HN 0.492 nan 8.230 nan 0.000 0.406 47 D N 2.388 122.748 120.400 -0.066 0.000 2.655 47 D HA 0.183 4.823 4.640 -0.000 0.000 0.229 47 D C -0.340 175.807 176.300 -0.254 0.000 1.229 47 D CA -0.241 53.724 54.000 -0.057 0.000 0.807 47 D CB 2.164 42.996 40.800 0.054 0.000 1.514 47 D HN 0.647 nan 8.370 nan 0.000 0.444 48 N N 1.648 120.244 118.700 -0.172 0.000 2.205 48 N HA 0.008 4.748 4.740 -0.000 0.000 0.201 48 N C 0.270 175.774 175.510 -0.010 0.000 1.128 48 N CA -0.134 52.845 53.050 -0.119 0.000 0.867 48 N CB -0.271 38.202 38.487 -0.024 0.000 0.996 48 N HN 0.380 nan 8.380 nan 0.000 0.503 49 F N 0.934 120.942 119.950 0.096 0.000 3.067 49 F HA -0.283 4.244 4.527 -0.000 0.000 0.279 49 F C 1.612 177.403 175.800 -0.015 0.000 0.945 49 F CA 0.402 58.417 58.000 0.024 0.000 0.948 49 F CB -2.600 36.434 39.000 0.056 0.000 0.898 49 F HN 0.270 nan 8.300 nan 0.000 0.746 50 S N -0.690 115.084 115.700 0.123 0.000 2.309 50 S HA -0.095 4.374 4.470 -0.000 0.000 0.206 50 S C 1.949 176.569 174.600 0.034 0.000 1.028 50 S CA 1.264 59.514 58.200 0.083 0.000 0.972 50 S CB -0.685 62.557 63.200 0.071 0.000 0.961 50 S HN 0.563 nan 8.310 nan 0.000 0.449 51 T N -0.951 113.610 114.554 0.011 0.000 3.086 51 T HA 0.438 4.788 4.350 -0.000 0.000 0.250 51 T C 0.908 175.477 174.700 -0.218 0.000 1.074 51 T CA 0.125 62.206 62.100 -0.032 0.000 0.988 51 T CB -0.326 68.578 68.868 0.060 0.000 0.988 51 T HN 0.545 nan 8.240 nan 0.000 0.530 52 G N 0.277 108.969 108.800 -0.179 0.000 2.557 52 G HA2 0.556 4.516 3.960 -0.000 0.000 0.292 52 G HA3 0.556 4.516 3.960 -0.000 0.000 0.292 52 G C -1.085 173.525 174.900 -0.483 0.000 1.237 52 G CA -0.648 44.336 45.100 -0.193 0.000 0.978 52 G HN 0.525 nan 8.290 nan 0.000 0.498 53 H N -0.742 118.328 119.070 -0.001 0.000 2.947 53 H HA 0.170 4.726 4.556 -0.000 0.000 0.354 53 H C 0.547 175.647 175.328 -0.381 0.000 1.085 53 H CA -0.527 55.290 56.048 -0.386 0.000 1.253 53 H CB 2.409 31.517 29.762 -1.090 0.000 1.757 53 H HN 0.557 nan 8.280 nan 0.000 0.523 54 Q N 2.454 121.941 119.800 -0.522 0.000 2.135 54 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 54 Q C 1.651 177.610 176.000 -0.068 0.000 0.981 54 Q CA 2.116 57.691 55.803 -0.379 0.000 0.856 54 Q CB -0.233 28.219 28.738 -0.476 0.000 0.902 54 Q HN 0.725 nan 8.270 nan 0.000 0.425 55 Y N -1.372 118.950 120.300 0.037 0.000 2.421 55 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 55 Y C 1.399 177.367 175.900 0.113 0.000 1.136 55 Y CA 1.086 59.227 58.100 0.068 0.000 1.255 55 Y CB -0.819 37.684 38.460 0.071 0.000 0.991 55 Y HN 0.080 nan 8.280 nan 0.000 0.552 56 N N 0.935 119.700 118.700 0.109 0.000 2.216 56 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 56 N C 1.726 177.317 175.510 0.135 0.000 1.017 56 N CA 1.406 54.558 53.050 0.169 0.000 0.861 56 N CB -0.342 38.193 38.487 0.080 0.000 0.986 56 N HN 0.444 nan 8.380 nan 0.000 0.428 57 L N 0.741 122.036 121.223 0.120 0.000 2.027 57 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 57 L C 1.644 178.598 176.870 0.141 0.000 1.074 57 L CA 1.050 56.002 54.840 0.187 0.000 0.745 57 L CB -0.505 41.691 42.059 0.227 0.000 0.898 57 L HN 0.016 nan 8.230 nan 0.000 0.433 58 D N 0.113 120.566 120.400 0.088 0.000 2.133 58 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 58 D C 2.017 178.288 176.300 -0.048 0.000 0.997 58 D CA 1.465 55.458 54.000 -0.012 0.000 0.840 58 D CB -0.079 40.754 40.800 0.054 0.000 0.947 58 D HN 0.406 nan 8.370 nan 0.000 0.452 59 E N 0.390 120.628 120.200 0.062 0.000 2.051 59 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 59 E C 2.144 178.750 176.600 0.010 0.000 0.991 59 E CA 0.871 57.314 56.400 0.071 0.000 0.799 59 E CB 0.116 29.932 29.700 0.193 0.000 0.748 59 E HN 0.004 nan 8.360 nan 0.000 0.449 60 V N 1.707 121.633 119.914 0.021 0.000 2.392 60 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 60 V C 2.528 178.571 176.094 -0.085 0.000 1.059 60 V CA 2.151 64.458 62.300 0.012 0.000 1.051 60 V CB -0.605 31.258 31.823 0.066 0.000 0.658 60 V HN 0.307 nan 8.190 nan 0.000 0.455 61 K N 0.401 120.580 120.400 -0.370 0.000 2.152 61 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 61 K C 2.142 178.488 176.600 -0.422 0.000 1.048 61 K CA 2.017 57.784 56.287 -0.866 0.000 0.933 61 K CB -0.239 31.414 32.500 -1.411 0.000 0.721 61 K HN 0.709 nan 8.250 nan 0.000 0.447 62 T N -1.683 112.728 114.554 -0.239 0.000 3.067 62 T HA 0.023 4.373 4.350 -0.000 0.000 0.261 62 T C 1.656 176.312 174.700 -0.074 0.000 1.110 62 T CA 0.400 62.419 62.100 -0.136 0.000 1.113 62 T CB -0.013 68.803 68.868 -0.086 0.000 0.917 62 T HN 0.176 nan 8.240 nan 0.000 0.499 63 L N 0.644 121.836 121.223 -0.052 0.000 2.592 63 L HA 0.438 4.778 4.340 -0.000 0.000 0.227 63 L C 0.024 176.889 176.870 -0.007 0.000 1.127 63 L CA -0.244 54.587 54.840 -0.015 0.000 0.884 63 L CB 0.475 42.537 42.059 0.005 0.000 1.065 63 L HN 0.137 nan 8.230 nan 0.000 0.457 64 V N -0.836 119.072 119.914 -0.010 0.000 2.841 64 V HA 0.264 4.384 4.120 -0.000 0.000 0.310 64 V C 0.121 176.238 176.094 0.039 0.000 1.090 64 V CA -0.870 61.448 62.300 0.031 0.000 0.930 64 V CB 2.478 34.351 31.823 0.084 0.000 1.014 64 V HN 0.254 nan 8.190 nan 0.000 0.425 65 S N 2.082 117.814 115.700 0.054 0.000 2.572 65 S HA 0.004 4.474 4.470 -0.000 0.000 0.267 65 S C 1.506 176.176 174.600 0.116 0.000 1.361 65 S CA 0.665 58.901 58.200 0.060 0.000 1.009 65 S CB 1.100 64.332 63.200 0.053 0.000 0.888 65 S HN 1.282 nan 8.310 nan 0.000 0.553 66 T N -0.828 113.789 114.554 0.104 0.000 2.995 66 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 66 T C 1.228 176.051 174.700 0.205 0.000 1.091 66 T CA 1.195 63.393 62.100 0.163 0.000 1.128 66 T CB -0.510 68.422 68.868 0.107 0.000 0.891 66 T HN 0.665 nan 8.240 nan 0.000 0.492 67 E N 1.428 121.714 120.200 0.142 0.000 2.072 67 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 67 E C 2.508 179.189 176.600 0.134 0.000 0.982 67 E CA 1.070 57.543 56.400 0.121 0.000 0.803 67 E CB -0.336 29.413 29.700 0.083 0.000 0.755 67 E HN 0.671 nan 8.360 nan 0.000 0.453 68 Q N -0.725 119.159 119.800 0.141 0.000 2.167 68 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 68 Q C 1.765 177.890 176.000 0.208 0.000 0.970 68 Q CA 0.917 56.803 55.803 0.137 0.000 0.855 68 Q CB -0.244 28.559 28.738 0.109 0.000 0.911 68 Q HN 0.456 nan 8.270 nan 0.000 0.438 69 W N 1.075 122.417 121.300 0.071 0.000 2.595 69 W HA -0.083 4.577 4.660 -0.000 0.000 0.257 69 W C 1.583 178.203 176.519 0.169 0.000 1.267 69 W CA 1.549 58.967 57.345 0.121 0.000 1.300 69 W CB 0.225 29.746 29.460 0.101 0.000 1.120 69 W HN 0.201 nan 8.180 nan 0.000 0.618 70 S N 0.752 116.543 115.700 0.152 0.000 2.527 70 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 70 S C 1.438 176.044 174.600 0.011 0.000 0.985 70 S CA 0.218 58.454 58.200 0.061 0.000 0.921 70 S CB -0.392 62.870 63.200 0.103 0.000 0.772 70 S HN 0.427 nan 8.310 nan 0.000 0.529 71 R N 0.184 120.706 120.500 0.037 0.000 2.480 71 R HA 0.359 4.699 4.340 -0.000 0.000 0.277 71 R C -0.641 175.700 176.300 0.069 0.000 1.008 71 R CA -0.416 55.711 56.100 0.044 0.000 1.090 71 R CB -0.487 29.853 30.300 0.067 0.000 1.234 71 R HN 0.409 nan 8.270 nan 0.000 0.549 72 F N 1.483 121.302 119.950 -0.219 0.000 2.402 72 F HA 0.361 4.888 4.527 0.000 0.000 0.355 72 F C -0.944 174.707 175.800 -0.248 0.000 1.123 72 F CA -2.168 55.660 58.000 -0.288 0.000 1.021 72 F CB 1.222 39.882 39.000 -0.567 0.000 1.160 72 F HN 0.027 nan 8.300 nan 0.000 0.451 73 C N 8.799 127.768 119.300 -0.551 0.000 2.264 73 C HA 0.542 5.002 4.460 -0.000 0.000 0.322 73 C C -0.878 173.687 174.990 -0.709 0.000 1.210 73 C CA -0.815 57.876 59.018 -0.545 0.000 1.539 73 C CB -1.436 26.158 27.740 -0.243 0.000 2.167 73 C HN 0.723 nan 8.230 nan 0.000 0.463 74 F N 7.115 126.481 119.950 -0.974 0.000 2.410 74 F HA 0.769 5.296 4.527 -0.000 0.000 0.349 74 F C -0.605 175.021 175.800 -0.291 0.000 1.117 74 F CA -0.902 56.713 58.000 -0.641 0.000 1.104 74 F CB 0.655 39.338 39.000 -0.529 0.000 1.122 74 F HN 0.459 nan 8.300 nan 0.000 0.483 75 I N 5.276 125.208 120.570 -1.063 0.000 2.389 75 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 75 I C -0.342 174.989 176.117 -1.310 0.000 0.999 75 I CA -0.531 60.233 61.300 -0.894 0.000 1.129 75 I CB 1.635 39.366 38.000 -0.449 0.000 1.288 75 I HN 0.577 nan 8.210 nan 0.000 0.444 76 E N 5.196 124.801 120.200 -0.992 0.000 2.257 76 E HA 0.584 4.934 4.350 -0.000 0.000 0.278 76 E C -0.076 176.321 176.600 -0.338 0.000 1.049 76 E CA -0.133 55.907 56.400 -0.600 0.000 0.876 76 E CB 0.545 30.168 29.700 -0.130 0.000 1.035 76 E HN 0.845 nan 8.360 nan 0.000 0.419 77 G N 3.394 112.026 108.800 -0.280 0.000 2.349 77 G HA2 0.125 4.085 3.960 -0.000 0.000 0.294 77 G HA3 0.125 4.085 3.960 -0.000 0.000 0.294 77 G C -1.796 173.035 174.900 -0.115 0.000 1.380 77 G CA -0.728 44.273 45.100 -0.165 0.000 0.811 77 G HN 0.505 nan 8.290 nan 0.000 0.519 78 D N -0.068 120.291 120.400 -0.069 0.000 2.505 78 D HA 0.337 4.976 4.640 -0.000 0.000 0.249 78 D C 1.807 178.096 176.300 -0.019 0.000 1.082 78 D CA -0.578 53.403 54.000 -0.031 0.000 0.839 78 D CB 1.993 42.785 40.800 -0.014 0.000 1.317 78 D HN 0.460 nan 8.370 nan 0.000 0.497 79 I N 1.216 121.792 120.570 0.011 0.000 2.454 79 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 79 I C 1.757 177.877 176.117 0.006 0.000 1.156 79 I CA 0.546 61.862 61.300 0.027 0.000 1.433 79 I CB -0.007 38.056 38.000 0.104 0.000 1.082 79 I HN 0.128 nan 8.210 nan 0.000 0.432 80 R N 1.349 121.855 120.500 0.009 0.000 2.193 80 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 80 R C -0.169 176.118 176.300 -0.021 0.000 1.110 80 R CA 0.835 56.934 56.100 -0.002 0.000 0.988 80 R CB -0.378 29.927 30.300 0.009 0.000 0.871 80 R HN 0.503 nan 8.270 nan 0.000 0.458 81 D N 0.890 121.275 120.400 -0.025 0.000 2.359 81 D HA 0.003 4.643 4.640 -0.000 0.000 0.230 81 D C 0.757 177.030 176.300 -0.046 0.000 1.118 81 D CA -0.188 53.791 54.000 -0.035 0.000 0.844 81 D CB 1.817 42.597 40.800 -0.033 0.000 1.059 81 D HN -0.073 nan 8.370 nan 0.000 0.493 82 L N 3.502 124.693 121.223 -0.053 0.000 2.083 82 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 82 L C 2.395 179.231 176.870 -0.055 0.000 1.083 82 L CA 1.974 56.777 54.840 -0.061 0.000 0.752 82 L CB -0.778 41.241 42.059 -0.067 0.000 0.899 82 L HN 0.522 nan 8.230 nan 0.000 0.433 83 T N -4.647 109.877 114.554 -0.050 0.000 2.746 83 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 83 T C 1.950 176.617 174.700 -0.055 0.000 1.039 83 T CA 1.901 63.971 62.100 -0.050 0.000 1.142 83 T CB -1.262 67.580 68.868 -0.044 0.000 0.866 83 T HN 0.483 nan 8.240 nan 0.000 0.444 84 T N -0.063 114.457 114.554 -0.056 0.000 2.821 84 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 84 T C 2.165 176.826 174.700 -0.064 0.000 1.046 84 T CA 1.424 63.485 62.100 -0.066 0.000 1.139 84 T CB -1.194 67.630 68.868 -0.073 0.000 0.871 84 T HN 0.605 nan 8.240 nan 0.000 0.454 85 C N 1.154 120.419 119.300 -0.058 0.000 2.425 85 C HA 0.052 4.512 4.460 -0.000 0.000 0.277 85 C C 2.744 177.697 174.990 -0.062 0.000 1.280 85 C CA 0.802 59.787 59.018 -0.055 0.000 1.744 85 C CB -1.155 26.547 27.740 -0.065 0.000 1.989 85 C HN 0.691 nan 8.230 nan 0.000 0.491 86 E N 0.331 120.491 120.200 -0.067 0.000 2.047 86 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 86 E C 2.289 178.849 176.600 -0.067 0.000 0.987 86 E CA 1.012 57.368 56.400 -0.073 0.000 0.799 86 E CB -0.195 29.463 29.700 -0.070 0.000 0.752 86 E HN 0.679 nan 8.360 nan 0.000 0.449 87 Q N 0.156 119.918 119.800 -0.064 0.000 2.230 87 Q HA -0.068 4.271 4.340 -0.000 0.000 0.202 87 Q C 2.167 178.129 176.000 -0.063 0.000 0.963 87 Q CA 0.662 56.427 55.803 -0.063 0.000 0.866 87 Q CB 0.160 28.859 28.738 -0.065 0.000 0.931 87 Q HN 0.118 nan 8.270 nan 0.000 0.452 88 V N 0.565 120.441 119.914 -0.063 0.000 3.217 88 V HA -0.104 4.015 4.120 -0.000 0.000 0.264 88 V C 1.616 177.689 176.094 -0.035 0.000 1.135 88 V CA 0.868 63.133 62.300 -0.058 0.000 1.142 88 V CB -0.089 31.697 31.823 -0.061 0.000 0.754 88 V HN 0.406 nan 8.190 nan 0.000 0.484 89 M N -0.759 118.818 119.600 -0.039 0.000 2.514 89 M HA 0.100 4.580 4.480 -0.000 0.000 0.258 89 M C 0.941 177.217 176.300 -0.040 0.000 1.119 89 M CA 0.276 55.557 55.300 -0.032 0.000 1.111 89 M CB -0.623 31.948 32.600 -0.048 0.000 1.390 89 M HN 0.083 nan 8.290 nan 0.000 0.475 90 K N 1.208 121.580 120.400 -0.046 0.000 2.511 90 K HA 0.045 4.365 4.320 -0.000 0.000 0.277 90 K C 1.109 177.686 176.600 -0.038 0.000 1.025 90 K CA 1.220 57.480 56.287 -0.045 0.000 1.112 90 K CB -0.276 32.197 32.500 -0.045 0.000 0.859 90 K HN 0.525 nan 8.250 nan 0.000 0.485 91 G N 1.965 110.740 108.800 -0.042 0.000 2.212 91 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 91 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 91 G C 0.054 174.927 174.900 -0.045 0.000 1.002 91 G CA 0.331 45.407 45.100 -0.040 0.000 0.729 91 G HN 0.455 nan 8.290 nan 0.000 0.517 92 V N 0.588 120.473 119.914 -0.048 0.000 2.546 92 V HA 0.272 4.392 4.120 -0.000 0.000 0.284 92 V C 1.135 177.155 176.094 -0.124 0.000 1.050 92 V CA 0.083 62.349 62.300 -0.056 0.000 0.981 92 V CB 1.551 33.365 31.823 -0.016 0.000 0.990 92 V HN 0.287 nan 8.190 nan 0.000 0.474 93 D N 1.239 121.505 120.400 -0.223 0.000 2.214 93 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 93 D C 0.395 176.332 176.300 -0.606 0.000 0.973 93 D CA 1.125 54.853 54.000 -0.452 0.000 0.880 93 D CB 0.242 40.692 40.800 -0.583 0.000 1.031 93 D HN 0.571 nan 8.370 nan 0.000 0.468 94 H N 0.022 118.876 119.070 -0.359 0.000 2.538 94 H HA 0.439 4.995 4.556 -0.000 0.000 0.353 94 H C -0.575 174.690 175.328 -0.105 0.000 1.109 94 H CA -0.537 55.307 56.048 -0.341 0.000 1.192 94 H CB 2.320 31.584 29.762 -0.830 0.000 1.555 94 H HN -0.223 nan 8.280 nan 0.000 0.518 95 V N 4.932 124.911 119.914 0.109 0.000 2.398 95 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 95 V C 0.267 176.373 176.094 0.019 0.000 1.026 95 V CA -0.659 61.688 62.300 0.079 0.000 0.868 95 V CB 1.512 33.376 31.823 0.067 0.000 0.982 95 V HN 0.490 nan 8.190 nan 0.000 0.443 96 L N 4.737 126.017 121.223 0.095 0.000 2.324 96 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 96 L C -0.452 176.446 176.870 0.047 0.000 1.012 96 L CA -0.593 54.287 54.840 0.068 0.000 0.859 96 L CB 0.804 42.949 42.059 0.145 0.000 1.224 96 L HN 0.682 nan 8.230 nan 0.000 0.429 97 H N 2.472 121.471 119.070 -0.118 0.000 2.705 97 H HA 0.222 4.778 4.556 -0.000 0.000 0.291 97 H C 0.231 175.602 175.328 0.072 0.000 1.085 97 H CA 0.129 56.157 56.048 -0.033 0.000 1.357 97 H CB 1.129 30.852 29.762 -0.066 0.000 1.419 97 H HN 0.482 nan 8.280 nan 0.000 0.462 98 Q N 3.291 122.895 119.800 -0.326 0.000 2.179 98 Q HA 0.422 4.762 4.340 -0.000 0.000 0.244 98 Q C -0.051 175.808 176.000 -0.235 0.000 0.808 98 Q CA 0.361 56.050 55.803 -0.191 0.000 0.955 98 Q CB 0.883 29.585 28.738 -0.059 0.000 1.141 98 Q HN 0.726 nan 8.270 nan 0.000 0.485 99 A N 0.540 123.146 122.820 -0.358 0.000 2.451 99 A HA 0.659 4.979 4.320 -0.000 0.000 0.266 99 A C -0.136 177.385 177.584 -0.104 0.000 1.119 99 A CA 0.777 52.723 52.037 -0.152 0.000 0.786 99 A CB -0.209 18.772 19.000 -0.031 0.000 1.061 99 A HN 0.293 nan 8.150 nan 0.000 0.503 100 A N 2.203 125.031 122.820 0.013 0.000 2.544 100 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 100 A C -1.369 176.273 177.584 0.096 0.000 1.055 100 A CA -0.672 51.416 52.037 0.084 0.000 0.651 100 A CB 0.365 19.429 19.000 0.107 0.000 1.296 100 A HN 0.858 nan 8.150 nan 0.000 0.431 101 L N 2.018 123.311 121.223 0.117 0.000 2.276 101 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 101 L C 1.131 178.062 176.870 0.101 0.000 1.024 101 L CA -0.327 54.562 54.840 0.083 0.000 0.826 101 L CB 1.174 43.266 42.059 0.054 0.000 1.211 101 L HN 0.996 nan 8.230 nan 0.000 0.422 102 G N 1.245 110.045 108.800 -0.001 0.000 2.485 102 G HA2 0.334 4.294 3.960 -0.000 0.000 0.260 102 G HA3 0.334 4.294 3.960 -0.000 0.000 0.260 102 G C -0.004 174.620 174.900 -0.460 0.000 1.459 102 G CA -0.014 44.926 45.100 -0.267 0.000 1.060 102 G HN 0.668 nan 8.290 nan 0.000 0.546 103 S N -2.816 112.530 115.700 -0.590 0.000 3.131 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.767 103 S C 1.071 175.405 174.600 -0.444 0.000 0.744 103 S CA 0.300 58.237 58.200 -0.439 0.000 1.466 103 S CB -1.074 61.885 63.200 -0.402 0.000 1.035 103 S HN 1.219 nan 8.310 nan 0.000 0.730 104 V N 6.844 126.555 119.914 -0.338 0.000 2.282 104 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 104 V C -0.196 175.850 176.094 -0.079 0.000 1.057 104 V CA 2.319 64.539 62.300 -0.133 0.000 1.032 104 V CB -1.354 30.443 31.823 -0.042 0.000 0.645 104 V HN 0.733 nan 8.190 nan 0.000 0.447 105 P HA -0.161 nan 4.420 nan 0.000 0.217 105 P C 1.756 179.024 177.300 -0.054 0.000 1.150 105 P CA 1.337 64.438 63.100 0.002 0.000 0.832 105 P CB -0.158 31.603 31.700 0.102 0.000 0.787 106 R N 0.474 120.757 120.500 -0.361 0.000 2.096 106 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 106 R C 2.199 178.388 176.300 -0.185 0.000 1.139 106 R CA 2.488 58.235 56.100 -0.588 0.000 0.952 106 R CB -0.756 28.886 30.300 -1.098 0.000 0.854 106 R HN 0.254 nan 8.270 nan 0.000 0.436 107 S N -0.240 115.391 115.700 -0.116 0.000 2.428 107 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 107 S C 2.036 176.647 174.600 0.017 0.000 1.014 107 S CA 0.806 59.001 58.200 -0.008 0.000 0.957 107 S CB -0.281 62.962 63.200 0.072 0.000 0.784 107 S HN 0.382 nan 8.310 nan 0.000 0.499 108 I N 1.384 121.964 120.570 0.016 0.000 2.286 108 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 108 I C 2.342 178.483 176.117 0.039 0.000 1.104 108 I CA 0.873 62.192 61.300 0.032 0.000 1.397 108 I CB -0.337 37.684 38.000 0.035 0.000 1.072 108 I HN 0.212 nan 8.210 nan 0.000 0.417 109 V N -0.420 119.524 119.914 0.050 0.000 2.379 109 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 109 V C 0.650 176.778 176.094 0.057 0.000 1.044 109 V CA 1.440 63.780 62.300 0.067 0.000 1.036 109 V CB -0.456 31.433 31.823 0.110 0.000 0.664 109 V HN 0.370 nan 8.190 nan 0.000 0.453 110 D N -0.410 120.018 120.400 0.048 0.000 2.405 110 D HA 0.240 4.880 4.640 -0.000 0.000 0.264 110 D C -1.926 174.393 176.300 0.032 0.000 1.240 110 D CA -1.842 52.184 54.000 0.044 0.000 0.893 110 D CB 1.687 42.521 40.800 0.058 0.000 1.198 110 D HN 0.116 nan 8.370 nan 0.000 0.514 111 P HA 0.017 nan 4.420 nan 0.000 0.224 111 P C 1.850 179.170 177.300 0.033 0.000 1.157 111 P CA 0.263 63.383 63.100 0.033 0.000 0.799 111 P CB 0.893 32.611 31.700 0.030 0.000 0.809 112 I N -0.051 120.539 120.570 0.032 0.000 2.208 112 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 112 I C 2.257 178.396 176.117 0.036 0.000 1.097 112 I CA 1.784 63.103 61.300 0.032 0.000 1.363 112 I CB -1.000 37.018 38.000 0.030 0.000 1.051 112 I HN -0.019 nan 8.210 nan 0.000 0.413 113 T N -0.598 113.979 114.554 0.039 0.000 2.857 113 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 113 T C 1.898 176.626 174.700 0.047 0.000 1.048 113 T CA 1.762 63.888 62.100 0.043 0.000 1.139 113 T CB -0.211 68.686 68.868 0.048 0.000 0.874 113 T HN 0.335 nan 8.240 nan 0.000 0.455 114 T N 1.865 116.446 114.554 0.045 0.000 2.788 114 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 114 T C 1.997 176.733 174.700 0.058 0.000 1.044 114 T CA 1.340 63.476 62.100 0.060 0.000 1.139 114 T CB -0.404 68.505 68.868 0.068 0.000 0.867 114 T HN 0.406 nan 8.240 nan 0.000 0.454 115 N N 1.233 119.960 118.700 0.045 0.000 2.084 115 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 115 N C 1.964 177.502 175.510 0.048 0.000 1.030 115 N CA 1.505 54.579 53.050 0.039 0.000 0.849 115 N CB -0.421 38.086 38.487 0.032 0.000 1.012 115 N HN 0.315 nan 8.380 nan 0.000 0.423 116 A N -0.525 122.322 122.820 0.045 0.000 1.892 116 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 116 A C 2.376 179.994 177.584 0.056 0.000 1.188 116 A CA 2.713 54.776 52.037 0.043 0.000 0.631 116 A CB -1.573 17.449 19.000 0.037 0.000 0.822 116 A HN 0.654 nan 8.150 nan 0.000 0.447 117 T N -2.315 112.280 114.554 0.068 0.000 2.814 117 T HA -0.074 4.276 4.350 -0.000 0.000 0.254 117 T C 1.570 176.348 174.700 0.129 0.000 1.037 117 T CA 1.257 63.411 62.100 0.091 0.000 1.143 117 T CB -0.555 68.366 68.868 0.087 0.000 0.866 117 T HN 0.367 nan 8.240 nan 0.000 0.431 118 N N 1.233 119.999 118.700 0.111 0.000 2.331 118 N HA 0.193 4.933 4.740 -0.000 0.000 0.180 118 N C 1.702 177.278 175.510 0.111 0.000 1.019 118 N CA 0.802 53.918 53.050 0.110 0.000 0.881 118 N CB -0.144 38.368 38.487 0.041 0.000 0.972 118 N HN 0.535 nan 8.380 nan 0.000 0.435 119 I N -0.663 119.969 120.570 0.104 0.000 3.341 119 I HA -0.029 4.141 4.170 -0.000 0.000 0.243 119 I C 1.740 177.928 176.117 0.118 0.000 1.094 119 I CA 0.488 61.866 61.300 0.131 0.000 1.507 119 I CB -0.684 37.377 38.000 0.102 0.000 1.441 119 I HN -0.087 nan 8.210 nan 0.000 0.465 120 T N 1.193 115.785 114.554 0.063 0.000 2.597 120 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 120 T C 1.854 176.546 174.700 -0.013 0.000 1.053 120 T CA 2.000 64.103 62.100 0.005 0.000 1.165 120 T CB -0.913 67.958 68.868 0.004 0.000 0.863 120 T HN 0.585 nan 8.240 nan 0.000 0.427 121 G N 0.472 109.296 108.800 0.041 0.000 2.440 121 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 121 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 121 G C 1.393 176.310 174.900 0.028 0.000 1.154 121 G CA 0.763 45.893 45.100 0.050 0.000 0.767 121 G HN 0.501 nan 8.290 nan 0.000 0.552 122 F N 0.891 120.812 119.950 -0.048 0.000 2.102 122 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 122 F C 2.252 177.867 175.800 -0.308 0.000 1.105 122 F CA 1.128 59.024 58.000 -0.174 0.000 1.239 122 F CB -0.211 38.747 39.000 -0.070 0.000 0.991 122 F HN 0.072 nan 8.300 nan 0.000 0.474 123 L N 0.418 121.428 121.223 -0.355 0.000 2.046 123 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 123 L C 2.100 178.656 176.870 -0.523 0.000 1.077 123 L CA 1.725 56.200 54.840 -0.607 0.000 0.747 123 L CB -0.813 40.935 42.059 -0.519 0.000 0.896 123 L HN 0.203 nan 8.230 nan 0.000 0.432 124 N N 0.414 118.917 118.700 -0.330 0.000 2.061 124 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 124 N C 1.744 177.100 175.510 -0.256 0.000 1.030 124 N CA 1.627 54.536 53.050 -0.236 0.000 0.856 124 N CB -0.341 38.061 38.487 -0.142 0.000 1.023 124 N HN 0.336 nan 8.380 nan 0.000 0.424 125 I N 0.497 120.876 120.570 -0.319 0.000 2.439 125 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 125 I C 2.238 178.155 176.117 -0.334 0.000 1.139 125 I CA 0.334 61.479 61.300 -0.259 0.000 1.438 125 I CB 0.058 37.921 38.000 -0.228 0.000 1.085 125 I HN 0.155 nan 8.210 nan 0.000 0.427 126 L N -0.104 120.678 121.223 -0.735 0.000 2.017 126 L HA -0.312 4.028 4.340 -0.000 0.000 0.208 126 L C 2.613 178.996 176.870 -0.812 0.000 1.073 126 L CA 1.900 56.058 54.840 -1.137 0.000 0.745 126 L CB -0.500 40.665 42.059 -1.490 0.000 0.894 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 H N -0.467 118.194 119.070 -0.682 0.000 2.357 127 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 127 H C 2.086 177.166 175.328 -0.414 0.000 1.082 127 H CA 1.749 57.534 56.048 -0.439 0.000 1.342 127 H CB 0.039 29.611 29.762 -0.316 0.000 1.389 127 H HN 0.434 nan 8.280 nan 0.000 0.511 128 A N 0.794 123.437 122.820 -0.296 0.000 1.877 128 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 128 A C 2.617 180.012 177.584 -0.314 0.000 1.186 128 A CA 1.852 53.729 52.037 -0.267 0.000 0.620 128 A CB -1.436 17.474 19.000 -0.150 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.443 129 A N -0.275 122.373 122.820 -0.286 0.000 1.908 129 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 129 A C 2.166 179.387 177.584 -0.606 0.000 1.181 129 A CA 2.120 54.027 52.037 -0.218 0.000 0.627 129 A CB -0.502 18.576 19.000 0.129 0.000 0.818 129 A HN 0.557 nan 8.150 nan 0.000 0.445 130 K N -0.500 119.211 120.400 -1.147 0.000 2.026 130 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 130 K C 1.504 177.635 176.600 -0.782 0.000 1.048 130 K CA 1.716 57.094 56.287 -1.514 0.000 0.929 130 K CB -0.260 31.478 32.500 -1.271 0.000 0.713 130 K HN 0.430 nan 8.250 nan 0.000 0.439 131 N N 0.516 118.829 118.700 -0.644 0.000 2.331 131 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 131 N C 1.429 176.766 175.510 -0.288 0.000 1.019 131 N CA 1.069 53.854 53.050 -0.443 0.000 0.881 131 N CB -0.117 38.104 38.487 -0.442 0.000 0.972 131 N HN 0.280 nan 8.380 nan 0.000 0.435 132 A N 0.341 123.001 122.820 -0.266 0.000 2.119 132 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 132 A C 0.580 178.092 177.584 -0.120 0.000 1.152 132 A CA 0.204 52.144 52.037 -0.161 0.000 0.708 132 A CB -0.263 18.663 19.000 -0.124 0.000 0.805 132 A HN 0.329 nan 8.150 nan 0.000 0.460 133 Q N -0.624 119.093 119.800 -0.139 0.000 2.453 133 Q HA -0.136 4.204 4.340 -0.000 0.000 0.330 133 Q C 0.082 176.091 176.000 0.014 0.000 1.417 133 Q CA 0.249 56.028 55.803 -0.041 0.000 0.902 133 Q CB -1.945 26.765 28.738 -0.045 0.000 1.154 133 Q HN 0.913 nan 8.270 nan 0.000 0.395 134 V N -2.680 117.275 119.914 0.069 0.000 3.185 134 V HA -0.003 4.117 4.120 -0.000 0.000 0.305 134 V C 1.334 177.456 176.094 0.047 0.000 1.090 134 V CA 0.112 62.439 62.300 0.044 0.000 1.107 134 V CB 1.158 33.041 31.823 0.101 0.000 1.061 134 V HN 0.474 nan 8.190 nan 0.000 0.480 135 Q N 1.024 120.763 119.800 -0.101 0.000 2.172 135 Q HA 0.074 4.414 4.340 -0.000 0.000 0.200 135 Q C 0.772 176.764 176.000 -0.014 0.000 0.964 135 Q CA 1.349 57.085 55.803 -0.111 0.000 0.855 135 Q CB 0.290 28.853 28.738 -0.292 0.000 0.918 135 Q HN 1.106 nan 8.270 nan 0.000 0.444 136 S N -1.839 113.883 115.700 0.037 0.000 2.565 136 S HA 0.545 5.014 4.470 -0.000 0.000 0.269 136 S C -1.479 173.246 174.600 0.208 0.000 1.153 136 S CA -0.986 57.287 58.200 0.121 0.000 0.835 136 S CB 1.321 64.645 63.200 0.205 0.000 1.122 136 S HN 0.164 nan 8.310 nan 0.000 0.462 137 F N 1.875 121.825 119.950 -0.000 0.000 2.671 137 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 137 F C -0.486 175.398 175.800 0.140 0.000 1.189 137 F CA 0.091 58.143 58.000 0.086 0.000 0.988 137 F CB 1.919 40.958 39.000 0.065 0.000 1.258 137 F HN 0.966 nan 8.300 nan 0.000 0.471 138 T N 5.361 119.828 114.554 -0.145 0.000 2.848 138 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 138 T C -1.373 173.264 174.700 -0.105 0.000 0.995 138 T CA -0.310 61.758 62.100 -0.053 0.000 0.970 138 T CB 0.952 69.806 68.868 -0.022 0.000 0.976 138 T HN 0.572 nan 8.240 nan 0.000 0.441 139 Y N 1.853 122.128 120.300 -0.042 0.000 2.562 139 Y HA 0.840 5.390 4.550 -0.000 0.000 0.343 139 Y C -0.214 175.650 175.900 -0.060 0.000 1.025 139 Y CA -1.775 56.358 58.100 0.055 0.000 1.082 139 Y CB 1.146 39.850 38.460 0.407 0.000 1.264 139 Y HN 0.800 nan 8.280 nan 0.000 0.478 140 A N 1.991 124.803 122.820 -0.013 0.000 2.395 140 A HA 0.677 4.997 4.320 -0.000 0.000 0.286 140 A C 0.126 177.543 177.584 -0.279 0.000 1.193 140 A CA 0.183 51.988 52.037 -0.388 0.000 0.852 140 A CB -1.024 17.882 19.000 -0.156 0.000 1.118 140 A HN 1.145 nan 8.150 nan 0.000 0.524 141 A N 2.325 124.858 122.820 -0.479 0.000 2.420 141 A HA 0.893 5.213 4.320 -0.000 0.000 0.291 141 A C 0.436 177.866 177.584 -0.256 0.000 1.228 141 A CA -0.119 51.760 52.037 -0.262 0.000 0.933 141 A CB 0.850 19.718 19.000 -0.219 0.000 1.428 141 A HN 1.307 nan 8.150 nan 0.000 0.493 142 S N -2.040 113.558 115.700 -0.169 0.000 2.549 142 S HA 0.436 4.906 4.470 -0.000 0.000 0.280 142 S C 0.781 175.277 174.600 -0.174 0.000 1.109 142 S CA 0.185 58.324 58.200 -0.102 0.000 0.905 142 S CB 1.522 64.714 63.200 -0.015 0.000 1.081 142 S HN 1.457 nan 8.310 nan 0.000 0.477 143 S N 2.133 117.673 115.700 -0.266 0.000 2.515 143 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 143 S C 1.782 176.288 174.600 -0.157 0.000 0.987 143 S CA 1.108 59.019 58.200 -0.481 0.000 0.936 143 S CB -0.577 61.793 63.200 -1.382 0.000 0.766 143 S HN 0.912 nan 8.310 nan 0.000 0.528 144 S N 2.138 117.785 115.700 -0.089 0.000 2.447 144 S HA -0.132 4.337 4.470 -0.000 0.000 0.233 144 S C 1.931 176.490 174.600 -0.070 0.000 1.006 144 S CA 1.285 59.475 58.200 -0.016 0.000 0.957 144 S CB -1.526 61.732 63.200 0.097 0.000 0.773 144 S HN 0.794 nan 8.310 nan 0.000 0.507 145 T N -1.904 112.545 114.554 -0.175 0.000 3.163 145 T HA 0.065 4.415 4.350 -0.000 0.000 0.260 145 T C 1.269 175.744 174.700 -0.374 0.000 1.156 145 T CA 0.218 62.148 62.100 -0.283 0.000 1.072 145 T CB -0.777 67.925 68.868 -0.276 0.000 0.937 145 T HN 0.427 nan 8.240 nan 0.000 0.528 146 Y N 2.370 122.581 120.300 -0.148 0.000 2.293 146 Y HA 0.209 4.759 4.550 0.000 0.000 0.291 146 Y C 2.397 178.260 175.900 -0.061 0.000 1.137 146 Y CA 0.392 58.430 58.100 -0.103 0.000 1.202 146 Y CB -0.996 37.431 38.460 -0.057 0.000 0.990 146 Y HN 0.526 nan 8.280 nan 0.000 0.537 147 G N 0.988 109.825 108.800 0.061 0.000 2.622 147 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.307 147 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.307 147 G C 0.636 175.570 174.900 0.056 0.000 1.226 147 G CA 0.808 45.921 45.100 0.022 0.000 0.997 147 G HN 0.451 nan 8.290 nan 0.000 0.551 148 D N 0.386 120.808 120.400 0.037 0.000 2.328 148 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 148 D C 0.858 177.189 176.300 0.052 0.000 1.066 148 D CA 0.363 54.379 54.000 0.026 0.000 0.861 148 D CB -0.545 40.250 40.800 -0.008 0.000 0.912 148 D HN 0.629 nan 8.370 nan 0.000 0.521 149 H N 1.865 120.950 119.070 0.026 0.000 2.899 149 H HA 0.076 4.632 4.556 -0.000 0.000 0.303 149 H C -1.579 173.775 175.328 0.043 0.000 1.042 149 H CA -0.933 55.140 56.048 0.041 0.000 1.479 149 H CB 1.713 31.524 29.762 0.082 0.000 1.493 149 H HN -0.005 nan 8.280 nan 0.000 0.534 150 P HA 0.089 nan 4.420 nan 0.000 0.245 150 P C 0.101 177.416 177.300 0.024 0.000 1.203 150 P CA 0.011 63.083 63.100 -0.047 0.000 0.792 150 P CB 0.329 31.969 31.700 -0.099 0.000 0.997 151 A N 0.748 123.621 122.820 0.089 0.000 2.445 151 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 151 A C -0.155 177.487 177.584 0.096 0.000 1.075 151 A CA 0.277 52.394 52.037 0.133 0.000 0.777 151 A CB -0.344 18.825 19.000 0.281 0.000 1.013 151 A HN 0.167 nan 8.150 nan 0.000 0.493 152 L N 3.324 124.572 121.223 0.041 0.000 2.436 152 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 152 L C -1.799 175.070 176.870 -0.001 0.000 0.974 152 L CA -1.634 53.210 54.840 0.007 0.000 0.826 152 L CB 2.193 44.248 42.059 -0.008 0.000 1.291 152 L HN 0.719 nan 8.230 nan 0.000 0.406 153 P HA 0.247 nan 4.420 nan 0.000 0.277 153 P C -1.254 176.005 177.300 -0.068 0.000 1.276 153 P CA -0.644 62.431 63.100 -0.041 0.000 0.788 153 P CB 0.734 32.405 31.700 -0.047 0.000 1.114 154 K N 0.444 120.760 120.400 -0.140 0.000 2.285 154 K HA 0.360 4.679 4.320 -0.000 0.000 0.286 154 K C -0.555 175.961 176.600 -0.141 0.000 1.072 154 K CA -0.524 55.580 56.287 -0.304 0.000 0.913 154 K CB 0.781 32.885 32.500 -0.660 0.000 1.067 154 K HN 0.195 nan 8.250 nan 0.000 0.479 155 V N 3.304 123.203 119.914 -0.025 0.000 2.472 155 V HA 0.075 4.195 4.120 -0.000 0.000 0.290 155 V C 1.352 177.582 176.094 0.227 0.000 1.037 155 V CA -0.565 61.787 62.300 0.087 0.000 0.908 155 V CB 1.571 33.421 31.823 0.045 0.000 0.985 155 V HN 0.649 nan 8.190 nan 0.000 0.454 156 E N 2.097 122.415 120.200 0.197 0.000 2.114 156 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 156 E C 1.865 178.490 176.600 0.040 0.000 1.008 156 E CA 2.223 58.706 56.400 0.139 0.000 0.810 156 E CB -0.072 29.638 29.700 0.016 0.000 0.739 156 E HN 0.888 nan 8.360 nan 0.000 0.456 157 E N 0.514 120.729 120.200 0.025 0.000 2.051 157 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 157 E C 0.118 176.693 176.600 -0.042 0.000 0.991 157 E CA 0.818 57.211 56.400 -0.012 0.000 0.799 157 E CB -0.223 29.475 29.700 -0.003 0.000 0.748 157 E HN 0.185 nan 8.360 nan 0.000 0.449 158 N N 1.592 120.262 118.700 -0.050 0.000 2.439 158 N HA 0.160 4.900 4.740 -0.000 0.000 0.243 158 N C -0.685 174.590 175.510 -0.392 0.000 1.088 158 N CA 0.323 53.229 53.050 -0.239 0.000 0.940 158 N CB 1.019 39.336 38.487 -0.284 0.000 1.180 158 N HN 0.044 nan 8.380 nan 0.000 0.505 159 I N 0.572 120.955 120.570 -0.311 0.000 2.646 159 I HA 0.499 4.669 4.170 -0.000 0.000 0.299 159 I C 1.035 177.104 176.117 -0.082 0.000 1.036 159 I CA -0.639 60.521 61.300 -0.233 0.000 1.074 159 I CB 1.800 39.620 38.000 -0.300 0.000 1.258 159 I HN 0.378 nan 8.210 nan 0.000 0.430 160 G N 4.322 113.120 108.800 -0.003 0.000 2.971 160 G HA2 0.328 4.288 3.960 -0.000 0.000 0.235 160 G HA3 0.328 4.288 3.960 -0.000 0.000 0.235 160 G C -0.347 174.503 174.900 -0.083 0.000 1.351 160 G CA -0.598 44.538 45.100 0.060 0.000 1.039 160 G HN 0.557 nan 8.290 nan 0.000 0.563 161 N N 1.751 120.421 118.700 -0.050 0.000 2.514 161 N HA 0.285 5.024 4.740 -0.000 0.000 0.277 161 N C -2.425 173.032 175.510 -0.088 0.000 1.126 161 N CA -0.794 52.208 53.050 -0.081 0.000 0.978 161 N CB 1.534 39.995 38.487 -0.043 0.000 1.106 161 N HN 0.188 nan 8.380 nan 0.000 0.461 162 P HA 0.084 nan 4.420 nan 0.000 0.271 162 P C 0.312 177.588 177.300 -0.039 0.000 1.216 162 P CA -0.036 63.011 63.100 -0.089 0.000 0.776 162 P CB 1.027 32.676 31.700 -0.085 0.000 0.881 163 L N 0.897 122.108 121.223 -0.019 0.000 2.693 163 L HA 0.151 4.491 4.340 -0.000 0.000 0.235 163 L C 0.914 177.792 176.870 0.014 0.000 1.127 163 L CA 0.248 55.086 54.840 -0.004 0.000 0.914 163 L CB 0.087 42.144 42.059 -0.003 0.000 1.193 163 L HN 0.497 nan 8.230 nan 0.000 0.502 164 S N -3.440 112.274 115.700 0.024 0.000 2.588 164 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 164 S C -2.538 172.089 174.600 0.044 0.000 1.157 164 S CA -1.011 57.215 58.200 0.045 0.000 0.824 164 S CB 1.769 65.016 63.200 0.077 0.000 1.126 164 S HN -0.316 nan 8.310 nan 0.000 0.464 165 P HA -0.113 nan 4.420 nan 0.000 0.216 165 P C 1.196 178.528 177.300 0.053 0.000 1.153 165 P CA 1.214 64.340 63.100 0.043 0.000 0.858 165 P CB -0.210 31.517 31.700 0.046 0.000 0.789 166 Y N 0.774 121.060 120.300 -0.023 0.000 2.165 166 Y HA -0.218 4.331 4.550 -0.000 0.000 0.286 166 Y C 2.287 178.174 175.900 -0.022 0.000 1.155 166 Y CA 1.758 59.842 58.100 -0.028 0.000 1.164 166 Y CB -1.016 37.420 38.460 -0.040 0.000 0.978 166 Y HN -0.117 nan 8.280 nan 0.000 0.513 167 A N -0.532 122.253 122.820 -0.058 0.000 1.972 167 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 167 A C 2.318 179.812 177.584 -0.149 0.000 1.169 167 A CA 1.856 53.808 52.037 -0.142 0.000 0.635 167 A CB -1.284 17.703 19.000 -0.023 0.000 0.810 167 A HN 0.364 nan 8.150 nan 0.000 0.446 168 V N 0.680 120.544 119.914 -0.083 0.000 2.237 168 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 168 V C 3.060 179.103 176.094 -0.085 0.000 1.046 168 V CA 2.598 64.880 62.300 -0.030 0.000 1.007 168 V CB -1.660 30.157 31.823 -0.011 0.000 0.638 168 V HN 0.835 nan 8.190 nan 0.000 0.445 169 T N -1.524 112.941 114.554 -0.148 0.000 2.699 169 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 169 T C 1.846 176.395 174.700 -0.252 0.000 1.036 169 T CA 1.514 63.512 62.100 -0.171 0.000 1.147 169 T CB -0.351 68.423 68.868 -0.157 0.000 0.862 169 T HN 0.299 nan 8.240 nan 0.000 0.446 170 K N -0.097 120.092 120.400 -0.352 0.000 2.228 170 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 170 K C 2.015 178.508 176.600 -0.179 0.000 1.051 170 K CA 0.785 56.874 56.287 -0.330 0.000 0.960 170 K CB -0.549 31.678 32.500 -0.455 0.000 0.743 170 K HN 0.563 nan 8.250 nan 0.000 0.458 171 Y N 1.683 121.825 120.300 -0.263 0.000 2.263 171 Y HA -0.129 4.420 4.550 -0.000 0.000 0.292 171 Y C 1.959 177.741 175.900 -0.196 0.000 1.130 171 Y CA 0.560 58.534 58.100 -0.210 0.000 1.179 171 Y CB -0.294 38.056 38.460 -0.184 0.000 0.998 171 Y HN -0.275 nan 8.280 nan 0.000 0.532 172 V N 1.016 120.743 119.914 -0.311 0.000 2.407 172 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 172 V C 2.040 177.937 176.094 -0.328 0.000 1.055 172 V CA 2.021 64.096 62.300 -0.375 0.000 1.049 172 V CB -0.817 30.875 31.823 -0.219 0.000 0.662 172 V HN 0.386 nan 8.190 nan 0.000 0.455 173 N N 0.400 118.839 118.700 -0.434 0.000 2.137 173 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 173 N C 1.801 177.003 175.510 -0.513 0.000 1.017 173 N CA 1.670 54.173 53.050 -0.911 0.000 0.859 173 N CB -0.274 37.448 38.487 -1.275 0.000 1.002 173 N HN 0.628 nan 8.380 nan 0.000 0.428 174 E N 0.049 120.112 120.200 -0.229 0.000 2.046 174 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 174 E C 1.981 178.537 176.600 -0.073 0.000 0.982 174 E CA 0.679 57.069 56.400 -0.016 0.000 0.800 174 E CB -0.095 29.614 29.700 0.015 0.000 0.756 174 E HN 0.354 nan 8.360 nan 0.000 0.449 175 I N 0.297 120.711 120.570 -0.260 0.000 2.179 175 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 175 I C 2.146 178.210 176.117 -0.089 0.000 1.088 175 I CA 1.064 62.209 61.300 -0.259 0.000 1.357 175 I CB -0.281 37.425 38.000 -0.490 0.000 1.051 175 I HN 0.078 nan 8.210 nan 0.000 0.409 176 Y N 1.032 121.296 120.300 -0.059 0.000 2.165 176 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 176 Y C 2.661 178.609 175.900 0.080 0.000 1.155 176 Y CA 1.097 59.225 58.100 0.045 0.000 1.164 176 Y CB -0.969 37.519 38.460 0.047 0.000 0.978 176 Y HN 0.127 nan 8.280 nan 0.000 0.513 177 A N -0.406 122.539 122.820 0.209 0.000 1.908 177 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 177 A C 2.134 179.849 177.584 0.219 0.000 1.181 177 A CA 1.990 54.133 52.037 0.177 0.000 0.627 177 A CB -0.747 18.379 19.000 0.209 0.000 0.818 177 A HN 0.523 nan 8.150 nan 0.000 0.445 178 Q N -0.918 118.980 119.800 0.165 0.000 2.050 178 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 178 Q C 2.117 178.210 176.000 0.155 0.000 0.980 178 Q CA 1.660 57.539 55.803 0.127 0.000 0.840 178 Q CB -0.337 28.435 28.738 0.057 0.000 0.898 178 Q HN 0.424 nan 8.270 nan 0.000 0.424 179 V N -0.246 119.782 119.914 0.191 0.000 2.407 179 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 179 V C 1.551 177.822 176.094 0.295 0.000 1.055 179 V CA 1.719 64.144 62.300 0.209 0.000 1.049 179 V CB -0.424 31.529 31.823 0.216 0.000 0.662 179 V HN 0.455 nan 8.190 nan 0.000 0.455 180 Y N -0.140 120.295 120.300 0.224 0.000 2.224 180 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 180 Y C 2.447 178.517 175.900 0.284 0.000 1.146 180 Y CA 1.112 59.416 58.100 0.341 0.000 1.182 180 Y CB -0.308 38.303 38.460 0.252 0.000 0.983 180 Y HN 0.274 nan 8.280 nan 0.000 0.524 181 A N 0.212 123.222 122.820 0.316 0.000 1.902 181 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 181 A C 2.184 179.835 177.584 0.112 0.000 1.181 181 A CA 1.593 53.742 52.037 0.188 0.000 0.623 181 A CB -0.558 18.520 19.000 0.129 0.000 0.818 181 A HN 0.368 nan 8.150 nan 0.000 0.443 182 R N -0.880 119.668 120.500 0.080 0.000 2.070 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 182 R C 2.408 178.670 176.300 -0.065 0.000 1.137 182 R CA 2.175 58.280 56.100 0.008 0.000 0.945 182 R CB -0.441 29.858 30.300 -0.001 0.000 0.845 182 R HN 0.736 nan 8.270 nan 0.000 0.430 183 T N -2.964 111.493 114.554 -0.163 0.000 3.044 183 T HA 0.021 4.371 4.350 -0.000 0.000 0.255 183 T C 1.276 175.664 174.700 -0.521 0.000 1.073 183 T CA 0.510 62.366 62.100 -0.405 0.000 1.125 183 T CB -0.030 68.462 68.868 -0.626 0.000 0.908 183 T HN 0.227 nan 8.240 nan 0.000 0.480 184 Y N 1.066 121.307 120.300 -0.099 0.000 2.445 184 Y HA 0.530 5.080 4.550 -0.000 0.000 0.247 184 Y C 1.984 177.888 175.900 0.007 0.000 1.129 184 Y CA -0.538 57.507 58.100 -0.091 0.000 1.251 184 Y CB 0.194 38.540 38.460 -0.190 0.000 1.176 184 Y HN 0.328 nan 8.280 nan 0.000 0.522 185 G N 0.705 109.603 108.800 0.164 0.000 2.153 185 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 185 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 185 G C -0.141 174.888 174.900 0.216 0.000 0.994 185 G CA 0.001 45.187 45.100 0.144 0.000 0.698 185 G HN 0.275 nan 8.290 nan 0.000 0.521 186 F N 2.360 122.369 119.950 0.099 0.000 2.375 186 F HA 0.566 5.092 4.527 -0.000 0.000 0.362 186 F C 0.666 176.524 175.800 0.098 0.000 1.129 186 F CA -1.009 57.037 58.000 0.076 0.000 1.154 186 F CB 0.459 39.495 39.000 0.059 0.000 1.205 186 F HN 0.010 nan 8.300 nan 0.000 0.513 187 K N 4.701 124.946 120.400 -0.258 0.000 2.227 187 K HA 0.386 4.706 4.320 -0.000 0.000 0.280 187 K C 0.196 176.629 176.600 -0.278 0.000 1.041 187 K CA -0.478 55.708 56.287 -0.168 0.000 0.905 187 K CB 1.209 33.674 32.500 -0.058 0.000 1.068 187 K HN 0.701 nan 8.250 nan 0.000 0.470 188 T N -0.507 114.010 114.554 -0.062 0.000 2.883 188 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 188 T C -0.112 174.712 174.700 0.206 0.000 1.041 188 T CA -0.891 61.286 62.100 0.128 0.000 1.007 188 T CB 0.927 70.035 68.868 0.400 0.000 1.220 188 T HN 0.380 nan 8.240 nan 0.000 0.552 189 I N 0.327 121.045 120.570 0.246 0.000 2.534 189 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 189 I C 0.251 176.231 176.117 -0.228 0.000 1.077 189 I CA -1.055 60.308 61.300 0.106 0.000 1.051 189 I CB 2.202 40.276 38.000 0.122 0.000 1.234 189 I HN 0.983 nan 8.210 nan 0.000 0.425 190 G N 6.798 115.364 108.800 -0.390 0.000 2.343 190 G HA2 0.688 4.648 3.960 -0.000 0.000 0.319 190 G HA3 0.688 4.648 3.960 -0.000 0.000 0.319 190 G C -0.869 173.771 174.900 -0.433 0.000 1.126 190 G CA -0.449 44.073 45.100 -0.964 0.000 0.889 190 G HN 0.447 nan 8.290 nan 0.000 0.457 191 L N 2.886 123.804 121.223 -0.509 0.000 2.295 191 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 191 L C 0.609 177.250 176.870 -0.382 0.000 1.018 191 L CA -0.675 53.982 54.840 -0.304 0.000 0.841 191 L CB 1.564 43.479 42.059 -0.240 0.000 1.218 191 L HN 0.420 nan 8.230 nan 0.000 0.424 192 R N 3.061 123.498 120.500 -0.106 0.000 2.609 192 R HA 0.164 4.503 4.340 -0.000 0.000 0.271 192 R C -0.870 175.546 176.300 0.193 0.000 1.403 192 R CA -0.387 55.698 56.100 -0.025 0.000 1.138 192 R CB -0.112 30.241 30.300 0.089 0.000 1.142 192 R HN 0.320 nan 8.270 nan 0.000 0.559 193 Y N 1.681 122.022 120.300 0.068 0.000 2.497 193 Y HA -0.009 4.541 4.550 -0.000 0.000 0.334 193 Y C 0.510 176.475 175.900 0.109 0.000 1.199 193 Y CA -0.387 57.785 58.100 0.121 0.000 1.425 193 Y CB 0.241 38.733 38.460 0.053 0.000 1.291 193 Y HN 0.318 nan 8.280 nan 0.000 0.562 194 F N 2.912 122.992 119.950 0.217 0.000 2.449 194 F HA 0.306 4.833 4.527 -0.000 0.000 0.344 194 F C -0.134 175.730 175.800 0.107 0.000 1.180 194 F CA -0.857 57.222 58.000 0.132 0.000 1.209 194 F CB 0.143 39.200 39.000 0.094 0.000 1.440 194 F HN 0.559 nan 8.300 nan 0.000 0.526 195 N N 1.408 120.236 118.700 0.214 0.000 2.568 195 N HA -0.144 4.596 4.740 -0.000 0.000 0.277 195 N C -0.914 174.825 175.510 0.380 0.000 1.200 195 N CA 0.094 53.280 53.050 0.227 0.000 0.702 195 N CB -0.517 37.998 38.487 0.046 0.000 0.889 195 N HN 0.158 nan 8.380 nan 0.000 0.546 196 V N 2.494 122.604 119.914 0.326 0.000 2.649 196 V HA 0.617 4.737 4.120 -0.000 0.000 0.292 196 V C 0.437 176.851 176.094 0.533 0.000 1.055 196 V CA -0.109 62.375 62.300 0.305 0.000 1.023 196 V CB 0.655 32.509 31.823 0.051 0.000 0.992 196 V HN 0.397 nan 8.190 nan 0.000 0.480 197 F N 1.239 121.393 119.950 0.341 0.000 2.629 197 F HA 1.053 5.579 4.527 -0.000 0.000 0.316 197 F C 0.091 176.065 175.800 0.291 0.000 1.081 197 F CA -0.166 57.976 58.000 0.237 0.000 0.954 197 F CB 1.907 41.004 39.000 0.161 0.000 1.337 197 F HN 0.963 nan 8.300 nan 0.000 0.474 198 G N 0.940 109.871 108.800 0.219 0.000 2.362 198 G HA2 0.268 4.228 3.960 -0.000 0.000 0.288 198 G HA3 0.268 4.228 3.960 -0.000 0.000 0.288 198 G C -1.716 173.094 174.900 -0.150 0.000 1.305 198 G CA -0.868 44.292 45.100 0.099 0.000 0.910 198 G HN 1.089 nan 8.290 nan 0.000 0.518 199 R N -0.068 120.216 120.500 -0.360 0.000 2.570 199 R HA 0.546 4.886 4.340 -0.000 0.000 0.277 199 R C 0.692 176.305 176.300 -1.144 0.000 1.039 199 R CA 0.785 56.168 56.100 -1.196 0.000 1.065 199 R CB 0.265 29.858 30.300 -1.180 0.000 0.964 199 R HN 0.906 nan 8.270 nan 0.000 0.428 200 R N -0.543 118.772 120.500 -1.975 0.000 3.804 200 R HA -0.197 4.143 4.340 -0.000 0.000 0.459 200 R C -0.400 175.597 176.300 -0.505 0.000 1.009 200 R CA 1.387 56.923 56.100 -0.940 0.000 1.210 200 R CB -1.352 28.751 30.300 -0.329 0.000 1.860 200 R HN 0.851 nan 8.270 nan 0.000 0.526 201 Q N 2.000 121.264 119.800 -0.893 0.000 2.286 201 Q HA 0.001 4.341 4.340 -0.000 0.000 0.265 201 Q C -0.353 175.529 176.000 -0.197 0.000 1.080 201 Q CA -0.018 55.266 55.803 -0.865 0.000 0.906 201 Q CB 0.629 28.585 28.738 -1.303 0.000 1.227 201 Q HN -0.017 nan 8.270 nan 0.000 0.409 202 D N 5.787 126.178 120.400 -0.014 0.000 2.520 202 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 202 D C -1.701 174.709 176.300 0.184 0.000 1.160 202 D CA -1.002 53.092 54.000 0.158 0.000 0.877 202 D CB 1.202 42.166 40.800 0.273 0.000 1.150 202 D HN 0.452 nan 8.370 nan 0.000 0.494 203 P HA 0.032 nan 4.420 nan 0.000 0.252 203 P C -0.096 177.327 177.300 0.205 0.000 1.218 203 P CA -0.046 63.204 63.100 0.250 0.000 0.807 203 P CB 0.544 32.469 31.700 0.375 0.000 1.072 204 N N 0.809 119.647 118.700 0.230 0.000 2.493 204 N HA 0.401 5.141 4.740 -0.000 0.000 0.275 204 N C 0.878 176.475 175.510 0.144 0.000 1.186 204 N CA 0.706 53.864 53.050 0.181 0.000 0.978 204 N CB 0.566 39.172 38.487 0.200 0.000 1.184 204 N HN 0.088 nan 8.380 nan 0.000 0.487 205 G N -0.756 108.096 108.800 0.086 0.000 2.730 205 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 205 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 205 G C 0.476 175.345 174.900 -0.052 0.000 1.343 205 G CA -0.158 44.952 45.100 0.017 0.000 0.826 205 G HN 0.679 nan 8.290 nan 0.000 0.582 206 A N -0.456 122.229 122.820 -0.225 0.000 2.216 206 A HA 0.308 4.628 4.320 -0.000 0.000 0.214 206 A C 1.460 178.919 177.584 -0.208 0.000 1.160 206 A CA 2.231 54.095 52.037 -0.289 0.000 0.725 206 A CB -0.266 18.462 19.000 -0.453 0.000 0.784 206 A HN 1.044 nan 8.150 nan 0.000 0.472 207 Y N -0.965 119.358 120.300 0.039 0.000 2.467 207 Y HA 0.523 5.073 4.550 -0.000 0.000 0.250 207 Y C 1.378 177.285 175.900 0.012 0.000 1.155 207 Y CA -1.039 57.072 58.100 0.018 0.000 1.249 207 Y CB -0.845 37.626 38.460 0.018 0.000 1.146 207 Y HN 0.253 nan 8.280 nan 0.000 0.524 208 A N 1.361 124.266 122.820 0.143 0.000 2.561 208 A HA 0.406 4.726 4.320 -0.000 0.000 0.234 208 A C 0.936 178.539 177.584 0.032 0.000 1.055 208 A CA 0.313 52.403 52.037 0.089 0.000 0.756 208 A CB -0.194 18.852 19.000 0.077 0.000 0.986 208 A HN 0.390 nan 8.150 nan 0.000 0.505 209 A N 1.789 124.610 122.820 0.002 0.000 2.327 209 A HA 0.435 4.755 4.320 -0.000 0.000 0.255 209 A C 1.508 179.006 177.584 -0.142 0.000 1.099 209 A CA 0.099 52.111 52.037 -0.041 0.000 0.801 209 A CB -0.220 18.780 19.000 -0.000 0.000 1.062 209 A HN 1.558 nan 8.150 nan 0.000 0.496 210 V N 0.715 120.484 119.914 -0.242 0.000 2.252 210 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 210 V C 2.162 177.932 176.094 -0.540 0.000 1.056 210 V CA 2.373 64.318 62.300 -0.593 0.000 1.022 210 V CB -1.462 29.876 31.823 -0.808 0.000 0.641 210 V HN 0.771 nan 8.190 nan 0.000 0.445 211 I N 1.000 121.357 120.570 -0.355 0.000 2.090 211 I HA -0.124 4.046 4.170 -0.000 0.000 0.236 211 I C 0.276 176.222 176.117 -0.284 0.000 1.064 211 I CA 1.932 63.046 61.300 -0.309 0.000 1.324 211 I CB -1.548 36.252 38.000 -0.334 0.000 1.044 211 I HN 0.334 nan 8.210 nan 0.000 0.399 212 P HA -0.220 nan 4.420 nan 0.000 0.216 212 P C 1.464 178.669 177.300 -0.158 0.000 1.150 212 P CA 1.671 64.545 63.100 -0.377 0.000 0.837 212 P CB -0.136 31.505 31.700 -0.099 0.000 0.786 213 K N -1.050 119.307 120.400 -0.072 0.000 2.025 213 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 213 K C 2.085 178.784 176.600 0.165 0.000 1.049 213 K CA 1.376 57.686 56.287 0.038 0.000 0.933 213 K CB -0.427 32.082 32.500 0.016 0.000 0.714 213 K HN -0.005 nan 8.250 nan 0.000 0.438 214 W N 1.459 122.704 121.300 -0.093 0.000 2.381 214 W HA -0.069 4.590 4.660 -0.000 0.000 0.301 214 W C 2.327 178.776 176.519 -0.116 0.000 1.205 214 W CA 1.244 58.531 57.345 -0.097 0.000 1.285 214 W CB -1.144 28.246 29.460 -0.117 0.000 1.133 214 W HN 0.141 nan 8.180 nan 0.000 0.521 215 T N 0.510 115.096 114.554 0.054 0.000 2.652 215 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 215 T C 2.009 176.692 174.700 -0.029 0.000 1.039 215 T CA 2.414 64.471 62.100 -0.071 0.000 1.153 215 T CB -0.854 67.832 68.868 -0.303 0.000 0.863 215 T HN 0.121 nan 8.240 nan 0.000 0.428 216 A N 1.420 124.239 122.820 -0.003 0.000 1.883 216 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 216 A C 2.626 180.235 177.584 0.041 0.000 1.186 216 A CA 2.122 54.190 52.037 0.052 0.000 0.624 216 A CB -1.135 17.921 19.000 0.094 0.000 0.822 216 A HN 0.540 nan 8.150 nan 0.000 0.444 217 A N -1.043 121.809 122.820 0.053 0.000 1.897 217 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 217 A C 2.241 179.821 177.584 -0.007 0.000 1.181 217 A CA 1.580 53.636 52.037 0.032 0.000 0.620 217 A CB -0.481 18.549 19.000 0.051 0.000 0.821 217 A HN 0.508 nan 8.150 nan 0.000 0.443 218 M N -0.767 118.822 119.600 -0.018 0.000 2.213 218 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 218 M C 1.951 178.237 176.300 -0.022 0.000 1.062 218 M CA 1.223 56.508 55.300 -0.027 0.000 1.105 218 M CB -0.365 32.223 32.600 -0.021 0.000 1.385 218 M HN 0.372 nan 8.290 nan 0.000 0.417 219 L N -0.479 120.725 121.223 -0.031 0.000 2.156 219 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 219 L C 1.928 178.793 176.870 -0.009 0.000 1.095 219 L CA 1.218 56.031 54.840 -0.045 0.000 0.770 219 L CB -0.197 41.819 42.059 -0.070 0.000 0.914 219 L HN 0.171 nan 8.230 nan 0.000 0.439 220 K N -0.550 119.849 120.400 -0.002 0.000 2.404 220 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 220 K C 1.222 177.822 176.600 0.001 0.000 1.023 220 K CA 0.553 56.842 56.287 0.003 0.000 1.094 220 K CB 0.433 32.939 32.500 0.009 0.000 0.841 220 K HN 0.289 nan 8.250 nan 0.000 0.523 221 G N 2.108 110.906 108.800 -0.004 0.000 2.175 221 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 221 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 221 G C -0.216 174.667 174.900 -0.028 0.000 0.979 221 G CA 0.429 45.521 45.100 -0.013 0.000 0.663 221 G HN 0.289 nan 8.290 nan 0.000 0.533 222 D N 0.908 121.294 120.400 -0.022 0.000 2.363 222 D HA 0.300 4.940 4.640 -0.000 0.000 0.240 222 D C 0.513 176.767 176.300 -0.077 0.000 1.236 222 D CA -0.193 53.792 54.000 -0.024 0.000 0.927 222 D CB 0.406 41.214 40.800 0.014 0.000 1.150 222 D HN 0.177 nan 8.370 nan 0.000 0.458 223 D N -0.067 120.272 120.400 -0.102 0.000 2.424 223 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 223 D C -0.326 175.789 176.300 -0.307 0.000 1.134 223 D CA 0.044 53.878 54.000 -0.277 0.000 0.881 223 D CB 1.062 41.603 40.800 -0.431 0.000 1.191 223 D HN -0.103 nan 8.370 nan 0.000 0.445 224 V N 3.818 123.465 119.914 -0.445 0.000 2.364 224 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 224 V C -0.525 175.245 176.094 -0.541 0.000 1.036 224 V CA -0.541 61.458 62.300 -0.500 0.000 0.880 224 V CB 0.235 31.620 31.823 -0.731 0.000 0.991 224 V HN 0.351 nan 8.190 nan 0.000 0.460 225 Y N 4.817 125.064 120.300 -0.088 0.000 2.331 225 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 225 Y C 0.295 176.259 175.900 0.107 0.000 0.992 225 Y CA -0.646 57.441 58.100 -0.022 0.000 1.121 225 Y CB 1.564 40.055 38.460 0.052 0.000 1.184 225 Y HN 0.459 nan 8.280 nan 0.000 0.469 226 I N 4.535 125.136 120.570 0.052 0.000 2.312 226 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 226 I C -0.537 175.623 176.117 0.071 0.000 1.008 226 I CA -0.760 60.585 61.300 0.075 0.000 1.226 226 I CB 0.698 38.550 38.000 -0.245 0.000 1.371 226 I HN 0.561 nan 8.210 nan 0.000 0.468 227 N N 6.940 125.693 118.700 0.088 0.000 2.434 227 N HA 0.246 4.986 4.740 -0.000 0.000 0.273 227 N C 0.658 176.018 175.510 -0.250 0.000 1.210 227 N CA 0.499 53.542 53.050 -0.012 0.000 0.992 227 N CB 0.801 39.313 38.487 0.042 0.000 1.355 227 N HN 1.022 nan 8.380 nan 0.000 0.495 228 G N 2.205 110.768 108.800 -0.395 0.000 2.709 228 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 228 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 228 G C 0.515 175.116 174.900 -0.498 0.000 1.215 228 G CA 0.006 44.474 45.100 -1.054 0.000 1.003 228 G HN 0.373 nan 8.290 nan 0.000 0.584 229 D N 1.372 121.449 120.400 -0.538 0.000 2.084 229 D HA 0.119 4.759 4.640 -0.000 0.000 0.194 229 D C 2.309 178.687 176.300 0.131 0.000 0.990 229 D CA 3.148 57.129 54.000 -0.032 0.000 0.826 229 D CB -0.646 40.277 40.800 0.206 0.000 0.971 229 D HN 1.934 nan 8.370 nan 0.000 0.453 230 G N 0.341 109.244 108.800 0.172 0.000 2.199 230 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 230 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 230 G C 0.951 175.965 174.900 0.191 0.000 0.982 230 G CA 0.580 45.819 45.100 0.233 0.000 0.632 230 G HN 0.289 nan 8.290 nan 0.000 0.529 231 E N 0.706 121.019 120.200 0.189 0.000 2.447 231 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 231 E C 1.136 177.886 176.600 0.249 0.000 1.028 231 E CA 0.548 57.075 56.400 0.213 0.000 0.876 231 E CB -0.152 29.677 29.700 0.215 0.000 0.885 231 E HN 0.462 nan 8.360 nan 0.000 0.500 232 T N 2.390 117.059 114.554 0.191 0.000 2.905 232 T HA 0.109 4.459 4.350 -0.000 0.000 0.299 232 T C 0.421 175.211 174.700 0.149 0.000 1.024 232 T CA 0.351 62.513 62.100 0.103 0.000 1.151 232 T CB 0.257 69.219 68.868 0.157 0.000 0.987 232 T HN 0.116 nan 8.240 nan 0.000 0.535 233 S N 3.972 119.765 115.700 0.155 0.000 2.570 233 S HA 0.875 5.345 4.470 -0.000 0.000 0.286 233 S C -0.972 173.662 174.600 0.057 0.000 1.099 233 S CA -1.293 57.015 58.200 0.180 0.000 0.913 233 S CB 2.285 65.658 63.200 0.288 0.000 1.085 233 S HN 0.504 nan 8.310 nan 0.000 0.480 234 R N 0.448 120.909 120.500 -0.065 0.000 2.799 234 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 234 R C -1.810 174.343 176.300 -0.246 0.000 1.010 234 R CA -0.666 55.251 56.100 -0.304 0.000 0.916 234 R CB 1.330 31.070 30.300 -0.933 0.000 1.228 234 R HN 0.824 nan 8.270 nan 0.000 0.469 235 D N 1.770 122.095 120.400 -0.126 0.000 2.505 235 D HA 0.216 4.856 4.640 -0.000 0.000 0.242 235 D C -0.685 175.654 176.300 0.065 0.000 1.136 235 D CA -0.440 53.567 54.000 0.011 0.000 0.954 235 D CB -0.243 40.560 40.800 0.005 0.000 1.002 235 D HN 0.177 nan 8.370 nan 0.000 0.512 236 F N 1.838 121.941 119.950 0.254 0.000 2.557 236 F HA 0.045 4.572 4.527 -0.000 0.000 0.384 236 F C 1.206 177.305 175.800 0.499 0.000 1.057 236 F CA -0.337 57.877 58.000 0.358 0.000 1.169 236 F CB 0.329 39.459 39.000 0.217 0.000 1.070 236 F HN 0.194 nan 8.300 nan 0.000 0.554 237 C N 7.290 126.944 119.300 0.590 0.000 2.255 237 C HA 0.368 4.828 4.460 -0.000 0.000 0.326 237 C C -0.083 174.917 174.990 0.018 0.000 1.258 237 C CA -1.064 58.144 59.018 0.316 0.000 1.676 237 C CB -1.200 26.655 27.740 0.191 0.000 2.314 237 C HN 0.679 nan 8.230 nan 0.000 0.509 238 Y N 5.460 125.568 120.300 -0.321 0.000 2.610 238 Y HA 0.166 4.717 4.550 0.001 0.000 0.332 238 Y C 1.081 176.724 175.900 -0.429 0.000 1.201 238 Y CA 0.104 57.722 58.100 -0.803 0.000 1.465 238 Y CB 0.446 38.614 38.460 -0.488 0.000 1.283 238 Y HN 0.803 nan 8.280 nan 0.000 0.563 239 I N 3.300 123.152 120.570 -1.196 0.000 2.185 239 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 239 I C 1.607 177.303 176.117 -0.702 0.000 1.088 239 I CA 2.032 62.807 61.300 -0.875 0.000 1.347 239 I CB -0.366 37.176 38.000 -0.762 0.000 1.041 239 I HN 0.785 nan 8.210 nan 0.000 0.415 240 D N 0.466 120.407 120.400 -0.764 0.000 2.263 240 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 240 D C 1.845 178.040 176.300 -0.174 0.000 0.971 240 D CA 0.782 54.609 54.000 -0.288 0.000 0.867 240 D CB -0.427 40.376 40.800 0.005 0.000 0.929 240 D HN 0.507 nan 8.370 nan 0.000 0.492 241 N N -0.051 118.565 118.700 -0.139 0.000 2.216 241 N HA -0.079 4.660 4.740 -0.000 0.000 0.183 241 N C 1.944 177.368 175.510 -0.144 0.000 1.017 241 N CA 0.408 53.441 53.050 -0.028 0.000 0.861 241 N CB -0.072 38.476 38.487 0.101 0.000 0.986 241 N HN 0.128 nan 8.380 nan 0.000 0.428 242 V N 2.228 121.975 119.914 -0.279 0.000 2.307 242 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 242 V C 2.385 178.293 176.094 -0.309 0.000 1.045 242 V CA 1.041 63.122 62.300 -0.366 0.000 1.024 242 V CB -0.415 31.036 31.823 -0.620 0.000 0.651 242 V HN 0.165 nan 8.190 nan 0.000 0.449 243 I N -0.047 120.335 120.570 -0.314 0.000 2.151 243 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 243 I C 2.686 178.652 176.117 -0.253 0.000 1.080 243 I CA 2.194 63.348 61.300 -0.244 0.000 1.339 243 I CB -0.473 37.406 38.000 -0.202 0.000 1.039 243 I HN 0.432 nan 8.210 nan 0.000 0.409 244 Q N 0.489 120.037 119.800 -0.420 0.000 2.030 244 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 244 Q C 2.426 178.174 176.000 -0.421 0.000 0.986 244 Q CA 1.776 57.087 55.803 -0.819 0.000 0.843 244 Q CB 0.017 28.254 28.738 -0.835 0.000 0.904 244 Q HN 0.374 nan 8.270 nan 0.000 0.420 245 M N 0.772 120.189 119.600 -0.304 0.000 2.086 245 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 245 M C 1.831 178.033 176.300 -0.164 0.000 1.067 245 M CA 1.400 56.531 55.300 -0.281 0.000 1.116 245 M CB -1.467 30.920 32.600 -0.355 0.000 1.348 245 M HN 0.338 nan 8.290 nan 0.000 0.407 246 N N 0.355 118.988 118.700 -0.111 0.000 2.094 246 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 246 N C 1.784 177.306 175.510 0.020 0.000 1.023 246 N CA 1.538 54.569 53.050 -0.031 0.000 0.857 246 N CB -0.147 38.323 38.487 -0.028 0.000 1.013 246 N HN 0.367 nan 8.380 nan 0.000 0.426 247 I N 0.925 121.502 120.570 0.012 0.000 2.480 247 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 247 I C 2.169 178.344 176.117 0.097 0.000 1.124 247 I CA 0.412 61.783 61.300 0.119 0.000 1.444 247 I CB -0.059 38.045 38.000 0.173 0.000 1.098 247 I HN 0.045 nan 8.210 nan 0.000 0.428 248 L N -0.070 121.170 121.223 0.029 0.000 2.079 248 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 248 L C 2.583 179.426 176.870 -0.045 0.000 1.081 248 L CA 1.251 56.091 54.840 -0.000 0.000 0.752 248 L CB -0.497 41.529 42.059 -0.056 0.000 0.896 248 L HN 0.202 nan 8.230 nan 0.000 0.433 249 S N -0.234 115.423 115.700 -0.072 0.000 2.371 249 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 249 S C 2.222 176.815 174.600 -0.012 0.000 1.029 249 S CA 0.925 59.084 58.200 -0.067 0.000 0.978 249 S CB -0.229 62.926 63.200 -0.076 0.000 0.833 249 S HN 0.475 nan 8.310 nan 0.000 0.466 250 A N 0.941 123.762 122.820 0.002 0.000 1.986 250 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 250 A C 1.669 179.173 177.584 -0.134 0.000 1.171 250 A CA 1.197 53.195 52.037 -0.065 0.000 0.640 250 A CB -0.402 18.538 19.000 -0.099 0.000 0.811 250 A HN 0.478 nan 8.150 nan 0.000 0.451 251 L N -0.750 120.428 121.223 -0.074 0.000 3.066 251 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 251 L C 0.843 177.723 176.870 0.017 0.000 1.232 251 L CA -0.437 54.385 54.840 -0.029 0.000 1.031 251 L CB 0.196 42.244 42.059 -0.019 0.000 1.379 251 L HN 0.360 nan 8.230 nan 0.000 0.563 252 A N 1.081 123.909 122.820 0.013 0.000 2.466 252 A HA 0.218 4.538 4.320 -0.000 0.000 0.238 252 A C 0.391 177.996 177.584 0.035 0.000 1.074 252 A CA -0.164 51.884 52.037 0.018 0.000 0.774 252 A CB 0.203 19.212 19.000 0.014 0.000 1.015 252 A HN 0.420 nan 8.150 nan 0.000 0.498 253 K N 1.158 121.580 120.400 0.037 0.000 2.258 253 K HA 0.131 4.451 4.320 -0.000 0.000 0.264 253 K C 0.102 176.728 176.600 0.043 0.000 1.007 253 K CA 0.212 56.523 56.287 0.039 0.000 0.941 253 K CB 0.541 33.064 32.500 0.038 0.000 0.966 253 K HN 0.616 nan 8.250 nan 0.000 0.480 254 D N 1.364 121.787 120.400 0.038 0.000 2.191 254 D HA -0.246 4.394 4.640 -0.000 0.000 0.195 254 D C 1.701 178.027 176.300 0.043 0.000 1.003 254 D CA 2.299 56.320 54.000 0.035 0.000 0.867 254 D CB 0.014 40.831 40.800 0.029 0.000 0.926 254 D HN 0.685 nan 8.370 nan 0.000 0.450 255 S N -0.897 114.831 115.700 0.047 0.000 2.447 255 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 255 S C 1.956 176.601 174.600 0.075 0.000 1.006 255 S CA 0.745 58.976 58.200 0.052 0.000 0.957 255 S CB -0.140 63.088 63.200 0.047 0.000 0.773 255 S HN 0.324 nan 8.310 nan 0.000 0.507 256 A N 0.967 123.842 122.820 0.092 0.000 2.218 256 A HA 0.303 4.623 4.320 -0.000 0.000 0.209 256 A C 1.097 178.792 177.584 0.186 0.000 1.168 256 A CA -0.069 52.061 52.037 0.155 0.000 0.804 256 A CB -0.089 18.985 19.000 0.123 0.000 0.834 256 A HN 0.514 nan 8.150 nan 0.000 0.482 257 K N -0.526 119.942 120.400 0.113 0.000 2.362 257 K HA 0.233 4.553 4.320 -0.000 0.000 0.245 257 K C -0.125 176.522 176.600 0.078 0.000 1.040 257 K CA -0.281 56.066 56.287 0.099 0.000 0.961 257 K CB 0.182 32.711 32.500 0.048 0.000 1.252 257 K HN 0.064 nan 8.250 nan 0.000 0.503 258 D N 0.895 121.336 120.400 0.069 0.000 2.755 258 D HA -0.201 4.438 4.640 -0.000 0.000 0.227 258 D C -1.203 175.117 176.300 0.032 0.000 1.211 258 D CA 0.821 54.860 54.000 0.066 0.000 0.663 258 D CB -0.874 39.959 40.800 0.056 0.000 0.983 258 D HN 0.434 nan 8.370 nan 0.000 0.407 259 N N -0.002 118.708 118.700 0.016 0.000 2.416 259 N HA 0.560 5.300 4.740 -0.000 0.000 0.276 259 N C -0.642 174.727 175.510 -0.236 0.000 1.261 259 N CA -0.544 52.415 53.050 -0.151 0.000 0.790 259 N CB 1.319 39.666 38.487 -0.233 0.000 1.554 259 N HN 0.073 nan 8.380 nan 0.000 0.481 260 I N 1.673 121.996 120.570 -0.411 0.000 2.474 260 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 260 I C -1.173 174.625 176.117 -0.533 0.000 1.005 260 I CA -0.599 60.505 61.300 -0.326 0.000 1.113 260 I CB 1.230 39.134 38.000 -0.160 0.000 1.289 260 I HN 0.374 nan 8.210 nan 0.000 0.436 261 Y N 3.795 124.069 120.300 -0.044 0.000 2.391 261 Y HA 0.365 4.915 4.550 -0.000 0.000 0.341 261 Y C 0.013 175.936 175.900 0.037 0.000 0.965 261 Y CA -1.158 56.933 58.100 -0.014 0.000 1.067 261 Y CB 1.218 39.640 38.460 -0.063 0.000 1.199 261 Y HN 0.429 nan 8.280 nan 0.000 0.450 262 N N 1.971 120.825 118.700 0.257 0.000 2.468 262 N HA 0.149 4.888 4.740 -0.000 0.000 0.265 262 N C -0.962 174.653 175.510 0.175 0.000 1.199 262 N CA 0.048 53.301 53.050 0.338 0.000 0.928 262 N CB 1.219 39.867 38.487 0.268 0.000 1.059 262 N HN 0.329 nan 8.380 nan 0.000 0.467 263 V N 1.678 121.749 119.914 0.263 0.000 2.293 263 V HA 0.753 4.873 4.120 -0.000 0.000 0.275 263 V C 0.294 176.479 176.094 0.152 0.000 1.021 263 V CA -0.333 62.023 62.300 0.093 0.000 0.815 263 V CB 0.159 32.080 31.823 0.163 0.000 1.025 263 V HN 0.873 nan 8.190 nan 0.000 0.448 264 A N 4.140 126.966 122.820 0.009 0.000 2.573 264 A HA 0.783 5.103 4.320 -0.000 0.000 0.310 264 A C -0.131 177.497 177.584 0.073 0.000 1.142 264 A CA -0.044 51.981 52.037 -0.019 0.000 0.620 264 A CB 1.095 19.836 19.000 -0.432 0.000 1.382 264 A HN 0.263 nan 8.150 nan 0.000 0.545 265 V N -0.688 119.243 119.914 0.030 0.000 3.307 265 V HA 0.486 4.606 4.120 -0.000 0.000 0.244 265 V C 1.537 177.634 176.094 0.005 0.000 1.196 265 V CA 1.334 63.671 62.300 0.062 0.000 1.132 265 V CB 0.744 32.629 31.823 0.103 0.000 0.875 265 V HN 2.458 nan 8.190 nan 0.000 0.468 266 G N 0.812 109.582 108.800 -0.050 0.000 2.143 266 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.175 266 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.175 266 G C -0.452 174.437 174.900 -0.020 0.000 1.004 266 G CA -0.021 45.041 45.100 -0.063 0.000 0.671 266 G HN 0.448 nan 8.290 nan 0.000 0.512 267 D N -0.172 120.238 120.400 0.017 0.000 2.252 267 D HA 0.584 5.224 4.640 -0.000 0.000 0.245 267 D C 0.147 176.492 176.300 0.075 0.000 1.009 267 D CA -0.418 53.618 54.000 0.061 0.000 0.870 267 D CB 1.219 42.084 40.800 0.108 0.000 1.251 267 D HN 0.155 nan 8.370 nan 0.000 0.460 268 R N 0.888 121.438 120.500 0.084 0.000 2.295 268 R HA 0.466 4.806 4.340 -0.000 0.000 0.324 268 R C -1.080 175.308 176.300 0.146 0.000 0.968 268 R CA -0.336 55.820 56.100 0.093 0.000 0.837 268 R CB 0.918 31.253 30.300 0.059 0.000 1.133 268 R HN 0.354 nan 8.270 nan 0.000 0.450 269 T N 2.807 117.475 114.554 0.190 0.000 2.840 269 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 269 T C 0.032 174.878 174.700 0.244 0.000 0.991 269 T CA -0.613 61.640 62.100 0.255 0.000 0.964 269 T CB 1.657 70.777 68.868 0.420 0.000 0.954 269 T HN 0.642 nan 8.240 nan 0.000 0.438 270 T N 1.477 116.133 114.554 0.170 0.000 2.868 270 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 270 T C 1.625 176.429 174.700 0.173 0.000 1.028 270 T CA -0.784 61.418 62.100 0.169 0.000 1.059 270 T CB 0.468 69.416 68.868 0.132 0.000 0.991 270 T HN 0.421 nan 8.240 nan 0.000 0.531 271 L N 1.384 122.732 121.223 0.208 0.000 2.046 271 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 271 L C 2.830 179.830 176.870 0.217 0.000 1.077 271 L CA 1.228 56.226 54.840 0.264 0.000 0.747 271 L CB -0.667 41.565 42.059 0.288 0.000 0.896 271 L HN 0.689 nan 8.230 nan 0.000 0.432 272 N N 0.314 119.094 118.700 0.133 0.000 2.036 272 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 272 N C 1.724 177.190 175.510 -0.073 0.000 1.037 272 N CA 1.683 54.760 53.050 0.045 0.000 0.855 272 N CB -0.331 38.200 38.487 0.073 0.000 1.033 272 N HN 0.432 nan 8.380 nan 0.000 0.423 273 E N 0.331 120.450 120.200 -0.136 0.000 2.118 273 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 273 E C 1.970 178.153 176.600 -0.694 0.000 0.992 273 E CA 0.577 56.713 56.400 -0.440 0.000 0.804 273 E CB -0.140 29.298 29.700 -0.435 0.000 0.741 273 E HN 0.158 nan 8.360 nan 0.000 0.458 274 L N 1.062 122.104 121.223 -0.301 0.000 2.017 274 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 274 L C 2.359 179.224 176.870 -0.009 0.000 1.073 274 L CA 2.172 56.914 54.840 -0.163 0.000 0.745 274 L CB -0.631 41.416 42.059 -0.019 0.000 0.894 274 L HN 0.098 nan 8.230 nan 0.000 0.432 275 S N -0.969 114.742 115.700 0.019 0.000 2.383 275 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 275 S C 2.107 176.646 174.600 -0.101 0.000 1.030 275 S CA 0.985 59.075 58.200 -0.182 0.000 1.002 275 S CB -1.713 61.191 63.200 -0.494 0.000 0.829 275 S HN 0.519 nan 8.310 nan 0.000 0.467 276 G N 0.383 109.117 108.800 -0.109 0.000 2.404 276 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 276 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 276 G C 1.274 176.298 174.900 0.206 0.000 1.174 276 G CA 0.852 45.952 45.100 -0.000 0.000 0.780 276 G HN 0.526 nan 8.290 nan 0.000 0.537 277 Y N 0.783 121.099 120.300 0.027 0.000 2.145 277 Y HA 0.057 4.607 4.550 -0.000 0.000 0.286 277 Y C 2.789 178.688 175.900 -0.002 0.000 1.145 277 Y CA -0.126 57.977 58.100 0.006 0.000 1.148 277 Y CB -0.866 37.573 38.460 -0.034 0.000 0.981 277 Y HN 0.143 nan 8.280 nan 0.000 0.507 278 I N -1.426 119.236 120.570 0.154 0.000 2.252 278 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 278 I C 2.343 178.507 176.117 0.077 0.000 1.102 278 I CA 1.560 62.902 61.300 0.070 0.000 1.385 278 I CB -0.591 37.441 38.000 0.054 0.000 1.064 278 I HN 0.117 nan 8.210 nan 0.000 0.414 279 Y N 2.119 122.406 120.300 -0.021 0.000 2.128 279 Y HA -0.332 4.218 4.550 -0.001 0.000 0.284 279 Y C 2.212 178.108 175.900 -0.007 0.000 1.154 279 Y CA 1.926 60.006 58.100 -0.034 0.000 1.149 279 Y CB -0.258 38.166 38.460 -0.061 0.000 0.976 279 Y HN 0.177 nan 8.280 nan 0.000 0.505 280 D N 0.090 120.589 120.400 0.165 0.000 2.116 280 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 280 D C 2.000 178.275 176.300 -0.041 0.000 0.998 280 D CA 1.736 55.777 54.000 0.068 0.000 0.836 280 D CB -0.201 40.669 40.800 0.117 0.000 0.951 280 D HN 0.464 nan 8.370 nan 0.000 0.449 281 E N -0.123 120.062 120.200 -0.024 0.000 2.216 281 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 281 E C 2.388 178.948 176.600 -0.068 0.000 0.988 281 E CA 0.023 56.399 56.400 -0.041 0.000 0.834 281 E CB 0.027 29.718 29.700 -0.016 0.000 0.772 281 E HN 0.353 nan 8.360 nan 0.000 0.479 282 L N 0.970 122.132 121.223 -0.103 0.000 2.131 282 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 282 L C 2.030 178.819 176.870 -0.135 0.000 1.087 282 L CA 0.549 55.317 54.840 -0.121 0.000 0.767 282 L CB -0.154 41.819 42.059 -0.145 0.000 0.917 282 L HN 0.035 nan 8.230 nan 0.000 0.441 283 N N 0.111 118.670 118.700 -0.234 0.000 2.223 283 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 283 N C 1.826 177.259 175.510 -0.127 0.000 1.016 283 N CA 1.142 54.067 53.050 -0.208 0.000 0.863 283 N CB -0.150 38.155 38.487 -0.303 0.000 0.983 283 N HN 0.290 nan 8.380 nan 0.000 0.429 284 L N 0.391 121.537 121.223 -0.128 0.000 2.275 284 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 284 L C 0.613 177.323 176.870 -0.266 0.000 1.119 284 L CA 0.545 55.296 54.840 -0.149 0.000 0.790 284 L CB -0.166 41.829 42.059 -0.108 0.000 0.919 284 L HN 0.055 nan 8.230 nan 0.000 0.443 285 I N 0.015 120.469 120.570 -0.193 0.000 2.664 285 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 285 I C 0.094 176.156 176.117 -0.090 0.000 1.120 285 I CA -0.365 60.810 61.300 -0.208 0.000 1.503 285 I CB -0.693 37.285 38.000 -0.036 0.000 1.506 285 I HN 0.212 nan 8.210 nan 0.000 0.621 286 H N 1.043 120.126 119.070 0.022 0.000 2.529 286 H HA -0.220 4.336 4.556 -0.001 0.000 0.319 286 H C 0.179 175.435 175.328 -0.120 0.000 1.072 286 H CA 0.880 56.902 56.048 -0.042 0.000 1.126 286 H CB -1.758 27.966 29.762 -0.063 0.000 1.474 286 H HN 0.612 nan 8.280 nan 0.000 0.406 294 K N 5.165 125.267 120.400 -0.496 0.000 2.316 294 K HA 0.647 4.966 4.320 -0.000 0.000 0.251 294 K C -1.594 174.848 176.600 -0.263 0.000 0.934 294 K CA -0.911 55.184 56.287 -0.320 0.000 0.802 294 K CB 2.317 34.584 32.500 -0.387 0.000 1.171 294 K HN 0.293 nan 8.250 nan 0.000 0.426 295 Y N 2.444 122.734 120.300 -0.017 0.000 2.326 295 Y HA 0.267 4.816 4.550 -0.000 0.000 0.337 295 Y C 0.635 176.573 175.900 0.063 0.000 1.023 295 Y CA -0.333 57.775 58.100 0.013 0.000 1.143 295 Y CB 1.097 39.534 38.460 -0.037 0.000 1.183 295 Y HN 0.533 nan 8.280 nan 0.000 0.485 296 R N 0.361 120.975 120.500 0.190 0.000 3.084 296 R HA 0.623 4.963 4.340 -0.000 0.000 0.234 296 R C -0.855 175.456 176.300 0.020 0.000 1.433 296 R CA -1.223 54.943 56.100 0.110 0.000 1.053 296 R CB 0.562 30.908 30.300 0.077 0.000 1.449 296 R HN 0.404 nan 8.270 nan 0.000 0.505 297 E N 0.549 120.757 120.200 0.014 0.000 2.398 297 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 297 E C -1.090 175.514 176.600 0.006 0.000 1.046 297 E CA -0.253 56.158 56.400 0.019 0.000 0.908 297 E CB 0.222 29.963 29.700 0.069 0.000 0.963 297 E HN 0.340 nan 8.360 nan 0.000 0.431 298 F N 2.556 122.541 119.950 0.059 0.000 2.635 298 F HA -0.037 4.490 4.527 -0.000 0.000 0.379 298 F C 1.529 177.349 175.800 0.033 0.000 1.094 298 F CA 0.753 58.782 58.000 0.047 0.000 1.300 298 F CB 0.329 39.348 39.000 0.031 0.000 1.035 298 F HN 0.339 nan 8.300 nan 0.000 0.581 299 R N 2.819 123.454 120.500 0.226 0.000 2.370 299 R HA 0.147 4.486 4.340 -0.000 0.000 0.309 299 R C -0.109 176.265 176.300 0.124 0.000 1.059 299 R CA -0.313 55.867 56.100 0.134 0.000 0.981 299 R CB 0.417 30.775 30.300 0.096 0.000 0.972 299 R HN 0.806 nan 8.270 nan 0.000 0.437 300 S N 2.976 118.729 115.700 0.088 0.000 2.549 300 S HA 0.210 4.680 4.470 -0.000 0.000 0.286 300 S C 0.997 175.624 174.600 0.044 0.000 1.314 300 S CA 0.119 58.355 58.200 0.061 0.000 1.062 300 S CB 1.294 64.523 63.200 0.049 0.000 0.865 300 S HN 0.965 nan 8.310 nan 0.000 0.498 301 G N 1.486 110.302 108.800 0.027 0.000 2.160 301 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 301 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 301 G C -0.311 174.604 174.900 0.024 0.000 1.008 301 G CA 0.210 45.322 45.100 0.021 0.000 0.724 301 G HN 1.013 nan 8.290 nan 0.000 0.514 302 D N -0.351 120.065 120.400 0.027 0.000 2.255 302 D HA 0.478 5.117 4.640 -0.000 0.000 0.249 302 D C 0.814 177.116 176.300 0.002 0.000 1.078 302 D CA -0.312 53.706 54.000 0.030 0.000 0.896 302 D CB 1.386 42.230 40.800 0.073 0.000 1.194 302 D HN 0.114 nan 8.370 nan 0.000 0.429 303 V N 4.644 124.560 119.914 0.004 0.000 2.555 303 V HA 0.119 4.239 4.120 -0.000 0.000 0.286 303 V C 1.456 177.528 176.094 -0.036 0.000 1.044 303 V CA -0.170 62.125 62.300 -0.008 0.000 1.026 303 V CB 1.250 33.077 31.823 0.008 0.000 0.981 303 V HN 0.559 nan 8.190 nan 0.000 0.480 304 R N 3.531 123.980 120.500 -0.085 0.000 2.060 304 R HA 0.027 4.367 4.340 -0.000 0.000 0.225 304 R C 0.610 176.723 176.300 -0.312 0.000 1.155 304 R CA 1.448 57.416 56.100 -0.221 0.000 0.930 304 R CB -0.001 30.126 30.300 -0.287 0.000 0.829 304 R HN 0.758 nan 8.270 nan 0.000 0.433 305 H N -1.003 118.088 119.070 0.034 0.000 2.489 305 H HA 0.446 5.002 4.556 -0.000 0.000 0.343 305 H C -1.060 174.287 175.328 0.032 0.000 1.086 305 H CA -0.521 55.549 56.048 0.036 0.000 1.198 305 H CB 1.823 31.604 29.762 0.032 0.000 1.490 305 H HN 0.198 nan 8.280 nan 0.000 0.504 306 S N 3.058 118.854 115.700 0.160 0.000 2.733 306 S HA 0.282 4.751 4.470 -0.000 0.000 0.294 306 S C -1.125 173.574 174.600 0.165 0.000 1.149 306 S CA -0.657 57.632 58.200 0.148 0.000 1.034 306 S CB 0.957 64.224 63.200 0.111 0.000 1.015 306 S HN 0.741 nan 8.310 nan 0.000 0.486 307 Q N 3.831 123.714 119.800 0.140 0.000 2.268 307 Q HA 0.654 4.994 4.340 -0.000 0.000 0.266 307 Q C -1.287 174.639 176.000 -0.123 0.000 1.006 307 Q CA -0.695 55.116 55.803 0.013 0.000 0.824 307 Q CB 1.817 30.554 28.738 -0.001 0.000 1.306 307 Q HN 0.804 nan 8.270 nan 0.000 0.424 308 A N 3.000 125.556 122.820 -0.440 0.000 2.327 308 A HA 0.332 4.652 4.320 -0.000 0.000 0.283 308 A C -0.536 176.888 177.584 -0.266 0.000 1.127 308 A CA -0.342 51.326 52.037 -0.614 0.000 0.810 308 A CB 0.811 19.053 19.000 -1.264 0.000 1.066 308 A HN 0.748 nan 8.150 nan 0.000 0.492 309 D N 2.176 122.482 120.400 -0.157 0.000 2.274 309 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 309 D C -0.151 176.131 176.300 -0.031 0.000 1.104 309 D CA -0.111 53.849 54.000 -0.066 0.000 0.840 309 D CB 1.411 42.196 40.800 -0.024 0.000 1.100 309 D HN 0.076 nan 8.370 nan 0.000 0.477 310 V N 3.870 123.784 119.914 0.000 0.000 3.121 310 V HA -0.005 4.115 4.120 -0.000 0.000 0.344 310 V C 1.832 177.996 176.094 0.117 0.000 1.390 310 V CA 0.163 62.507 62.300 0.074 0.000 1.177 310 V CB 0.231 32.127 31.823 0.122 0.000 1.163 310 V HN 0.607 nan 8.190 nan 0.000 0.484 311 T N -0.167 114.435 114.554 0.080 0.000 2.833 311 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 311 T C 1.930 176.697 174.700 0.113 0.000 1.054 311 T CA 1.522 63.670 62.100 0.080 0.000 1.135 311 T CB 0.049 68.948 68.868 0.052 0.000 0.869 311 T HN 0.465 nan 8.240 nan 0.000 0.466 312 K N 1.145 121.628 120.400 0.138 0.000 2.002 312 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 312 K C 2.605 179.379 176.600 0.290 0.000 1.048 312 K CA 1.267 57.671 56.287 0.194 0.000 0.930 312 K CB -0.369 32.230 32.500 0.166 0.000 0.714 312 K HN 0.264 nan 8.250 nan 0.000 0.438 313 A N 1.386 124.387 122.820 0.301 0.000 1.908 313 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 313 A C 2.109 179.779 177.584 0.144 0.000 1.181 313 A CA 1.720 53.842 52.037 0.142 0.000 0.627 313 A CB -0.693 18.321 19.000 0.024 0.000 0.818 313 A HN 0.383 nan 8.150 nan 0.000 0.445 314 I N -0.113 120.573 120.570 0.194 0.000 2.208 314 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 314 I C 1.962 178.131 176.117 0.087 0.000 1.097 314 I CA 1.597 62.972 61.300 0.126 0.000 1.363 314 I CB -0.465 37.583 38.000 0.080 0.000 1.051 314 I HN 0.288 nan 8.210 nan 0.000 0.413 315 D N 0.741 121.199 120.400 0.097 0.000 2.077 315 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 315 D C 2.304 178.653 176.300 0.082 0.000 0.986 315 D CA 1.429 55.478 54.000 0.082 0.000 0.829 315 D CB -0.252 40.600 40.800 0.087 0.000 0.983 315 D HN 0.288 nan 8.370 nan 0.000 0.453 316 L N -0.258 121.034 121.223 0.114 0.000 2.307 316 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 316 L C 2.006 178.895 176.870 0.031 0.000 1.099 316 L CA 0.369 55.274 54.840 0.109 0.000 0.816 316 L CB 0.195 42.391 42.059 0.228 0.000 0.952 316 L HN -0.061 nan 8.230 nan 0.000 0.455 317 L N -0.957 120.245 121.223 -0.034 0.000 2.858 317 L HA 0.174 4.514 4.340 -0.000 0.000 0.251 317 L C 0.276 177.140 176.870 -0.010 0.000 1.149 317 L CA -0.141 54.639 54.840 -0.101 0.000 0.955 317 L CB 0.423 42.283 42.059 -0.331 0.000 1.289 317 L HN 0.088 nan 8.230 nan 0.000 0.542 318 K N -0.198 120.222 120.400 0.034 0.000 3.069 318 K HA -0.256 4.064 4.320 -0.000 0.000 0.267 318 K C -0.233 176.412 176.600 0.075 0.000 1.082 318 K CA 0.682 56.999 56.287 0.050 0.000 0.782 318 K CB -2.540 29.985 32.500 0.043 0.000 1.230 318 K HN 0.293 nan 8.250 nan 0.000 0.488 319 Y N 1.444 121.707 120.300 -0.061 0.000 2.511 319 Y HA 0.221 4.771 4.550 0.000 0.000 0.332 319 Y C 0.499 176.371 175.900 -0.048 0.000 1.177 319 Y CA -0.539 57.514 58.100 -0.079 0.000 1.422 319 Y CB 0.555 38.954 38.460 -0.102 0.000 1.271 319 Y HN 0.096 nan 8.280 nan 0.000 0.550 320 R N 8.284 128.454 120.500 -0.551 0.000 2.358 320 R HA 0.426 4.766 4.340 -0.000 0.000 0.309 320 R C -3.051 172.750 176.300 -0.832 0.000 1.026 320 R CA -3.023 52.744 56.100 -0.555 0.000 0.909 320 R CB 0.461 30.631 30.300 -0.216 0.000 1.153 320 R HN 0.421 nan 8.270 nan 0.000 0.515 321 P HA 0.081 nan 4.420 nan 0.000 0.268 321 P C -0.601 176.561 177.300 -0.230 0.000 1.282 321 P CA 0.073 62.831 63.100 -0.570 0.000 0.880 321 P CB 1.099 32.610 31.700 -0.315 0.000 0.971 322 N N 3.657 122.275 118.700 -0.136 0.000 2.258 322 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 322 N C 0.363 175.865 175.510 -0.014 0.000 1.029 322 N CA 0.695 53.708 53.050 -0.061 0.000 0.857 322 N CB -0.015 38.456 38.487 -0.027 0.000 1.008 322 N HN 0.289 nan 8.380 nan 0.000 0.433 323 I N 1.267 121.856 120.570 0.032 0.000 2.336 323 I HA 0.224 4.393 4.170 -0.000 0.000 0.292 323 I C 0.076 176.240 176.117 0.079 0.000 0.991 323 I CA -0.561 60.756 61.300 0.027 0.000 1.227 323 I CB 1.734 39.729 38.000 -0.008 0.000 1.366 323 I HN 0.017 nan 8.210 nan 0.000 0.466 324 K N 4.756 125.195 120.400 0.065 0.000 2.267 324 K HA 0.495 4.815 4.320 -0.000 0.000 0.236 324 K C 1.035 177.748 176.600 0.189 0.000 1.030 324 K CA -0.771 55.593 56.287 0.129 0.000 0.930 324 K CB 1.224 33.771 32.500 0.078 0.000 1.182 324 K HN 0.380 nan 8.250 nan 0.000 0.474 325 I N 0.657 121.369 120.570 0.236 0.000 2.113 325 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 325 I C 2.239 178.420 176.117 0.106 0.000 1.064 325 I CA 1.494 62.942 61.300 0.247 0.000 1.320 325 I CB -0.515 37.599 38.000 0.191 0.000 1.028 325 I HN 0.424 nan 8.210 nan 0.000 0.406 326 R N 0.845 121.338 120.500 -0.013 0.000 2.070 326 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 326 R C 2.284 178.553 176.300 -0.052 0.000 1.138 326 R CA 1.820 57.861 56.100 -0.098 0.000 0.936 326 R CB -0.971 29.226 30.300 -0.172 0.000 0.839 326 R HN 0.543 nan 8.270 nan 0.000 0.429 327 E N 0.219 120.387 120.200 -0.054 0.000 2.118 327 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 327 E C 2.018 178.527 176.600 -0.151 0.000 0.992 327 E CA 1.268 57.614 56.400 -0.091 0.000 0.804 327 E CB -0.197 29.443 29.700 -0.100 0.000 0.741 327 E HN 0.460 nan 8.360 nan 0.000 0.458 328 G N 1.190 109.919 108.800 -0.119 0.000 2.421 328 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 328 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 328 G C 1.589 176.622 174.900 0.221 0.000 1.171 328 G CA 0.589 45.579 45.100 -0.184 0.000 0.775 328 G HN 0.191 nan 8.290 nan 0.000 0.543 329 L N -0.253 121.103 121.223 0.223 0.000 2.046 329 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 329 L C 2.942 179.868 176.870 0.093 0.000 1.077 329 L CA 1.162 56.079 54.840 0.129 0.000 0.747 329 L CB -0.330 41.714 42.059 -0.024 0.000 0.896 329 L HN 0.182 nan 8.230 nan 0.000 0.432 330 R N 0.380 120.896 120.500 0.027 0.000 2.127 330 R HA -0.175 4.164 4.340 -0.000 0.000 0.238 330 R C 2.199 178.520 176.300 0.034 0.000 1.134 330 R CA 1.366 57.472 56.100 0.011 0.000 0.975 330 R CB -0.134 30.150 30.300 -0.027 0.000 0.865 330 R HN 0.330 nan 8.270 nan 0.000 0.447 331 L N -0.389 120.842 121.223 0.012 0.000 2.270 331 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 331 L C 2.155 179.131 176.870 0.175 0.000 1.104 331 L CA 0.796 55.660 54.840 0.041 0.000 0.804 331 L CB 0.119 42.118 42.059 -0.100 0.000 0.937 331 L HN 0.118 nan 8.230 nan 0.000 0.450 332 S N -1.102 114.751 115.700 0.255 0.000 2.439 332 S HA -0.001 4.468 4.470 -0.000 0.000 0.224 332 S C 1.950 176.813 174.600 0.438 0.000 1.029 332 S CA 0.513 58.947 58.200 0.392 0.000 0.946 332 S CB 0.028 63.552 63.200 0.540 0.000 0.797 332 S HN 0.186 nan 8.310 nan 0.000 0.504 333 M N 1.384 121.163 119.600 0.298 0.000 2.108 333 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 333 M C -1.032 175.407 176.300 0.231 0.000 1.066 333 M CA 1.131 56.580 55.300 0.248 0.000 1.107 333 M CB -2.685 29.980 32.600 0.108 0.000 1.356 333 M HN 0.111 nan 8.290 nan 0.000 0.406 334 P HA -0.148 nan 4.420 nan 0.000 0.221 334 P C 1.442 178.835 177.300 0.156 0.000 1.150 334 P CA 0.972 64.153 63.100 0.136 0.000 0.800 334 P CB -0.330 31.435 31.700 0.109 0.000 0.787 335 W N -0.877 120.447 121.300 0.041 0.000 2.363 335 W HA -0.195 4.465 4.660 -0.001 0.000 0.296 335 W C 1.800 178.267 176.519 -0.086 0.000 1.212 335 W CA 1.425 58.736 57.345 -0.057 0.000 1.260 335 W CB -0.709 28.656 29.460 -0.158 0.000 1.131 335 W HN -0.089 nan 8.180 nan 0.000 0.530 336 Y N -0.683 119.800 120.300 0.306 0.000 2.184 336 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 336 Y C 2.480 178.392 175.900 0.020 0.000 1.129 336 Y CA 1.841 60.066 58.100 0.208 0.000 1.144 336 Y CB -1.170 37.436 38.460 0.243 0.000 0.995 336 Y HN -0.282 nan 8.280 nan 0.000 0.513 337 V N 0.442 120.425 119.914 0.116 0.000 2.252 337 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 337 V C 2.440 178.495 176.094 -0.065 0.000 1.056 337 V CA 2.445 64.733 62.300 -0.020 0.000 1.022 337 V CB -0.675 31.122 31.823 -0.043 0.000 0.641 337 V HN 0.328 nan 8.190 nan 0.000 0.445 338 R N -0.944 119.491 120.500 -0.109 0.000 2.096 338 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 338 R C 2.243 178.387 176.300 -0.261 0.000 1.127 338 R CA 1.957 57.952 56.100 -0.174 0.000 0.968 338 R CB -0.355 29.829 30.300 -0.194 0.000 0.861 338 R HN 0.498 nan 8.270 nan 0.000 0.440 339 F N 0.757 120.372 119.950 -0.560 0.000 2.128 339 F HA -0.055 4.471 4.527 -0.000 0.000 0.295 339 F C 1.676 177.264 175.800 -0.353 0.000 1.100 339 F CA 1.332 58.945 58.000 -0.645 0.000 1.260 339 F CB -0.125 38.184 39.000 -1.152 0.000 1.009 339 F HN -0.035 nan 8.300 nan 0.000 0.476 340 L N 0.405 121.505 121.223 -0.204 0.000 2.179 340 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 340 L C 1.683 178.421 176.870 -0.220 0.000 1.096 340 L CA 0.616 55.333 54.840 -0.204 0.000 0.779 340 L CB -0.759 41.311 42.059 0.017 0.000 0.922 340 L HN 0.025 nan 8.230 nan 0.000 0.443 341 K N 0.000 120.295 120.400 -0.175 0.000 2.780 341 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 341 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 341 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543