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 3hl1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PPVWTLPRLY QHFQGAIDLE LWTIPYYLTV LYSIKDPTTV PYRLIQAAVY DATA SEQUENCE QEXLHAQLVS NIANAYGYSP TLSAPEYVGT AVPHIDFDLD TPNPTSIFTP DATA SEQUENCE YSAELGPLDL TRVNTXCLIE YPEWRTQREP DLADDVTDYG SIGEFYDALR DATA SEQUENCE VGXEQLRGHV RGNQKQXDEX XXXXXNSPPL TVTESGDAGF LQALTLVDII DATA SEQUENCE VDQGEGQXXX XXXXXXXXXX XXXXXXXAWP HFQRFDFIRR XPNWPGVYTG DATA SEQUENCE VTDPPAGSPG AEAQARLIAD FAGFLDILNG XFSGGGAPPA FGVQXAKLGG DATA SEQUENCE DILSCWKLGA VPRYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.056 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.716 31.700 0.026 0.000 0.726 3 P HA 0.208 nan 4.420 nan 0.000 0.267 3 P C -0.540 176.857 177.300 0.161 0.000 1.209 3 P CA -0.244 62.909 63.100 0.088 0.000 0.763 3 P CB 0.466 32.222 31.700 0.095 0.000 0.816 4 V N 3.938 123.900 119.914 0.080 0.000 2.488 4 V HA 0.130 4.250 4.120 0.000 0.000 0.277 4 V C -0.097 176.051 176.094 0.090 0.000 1.046 4 V CA -0.408 61.955 62.300 0.106 0.000 0.986 4 V CB 0.002 31.847 31.823 0.036 0.000 0.989 4 V HN 0.537 nan 8.190 nan 0.000 0.475 5 W N 3.142 124.387 121.300 -0.091 0.000 2.417 5 W HA 0.579 5.239 4.660 0.000 0.000 0.317 5 W C 0.747 177.199 176.519 -0.112 0.000 1.121 5 W CA -0.494 56.777 57.345 -0.123 0.000 1.208 5 W CB 1.532 30.895 29.460 -0.161 0.000 1.253 5 W HN 0.689 nan 8.180 nan 0.000 0.533 6 T N 0.656 115.210 114.554 -0.001 0.000 2.928 6 T HA 0.222 4.572 4.350 0.000 0.000 0.284 6 T C 0.706 175.359 174.700 -0.079 0.000 1.008 6 T CA -0.761 61.314 62.100 -0.041 0.000 1.057 6 T CB 1.339 70.151 68.868 -0.093 0.000 1.018 6 T HN 0.353 nan 8.240 nan 0.000 0.493 7 L N 2.453 123.572 121.223 -0.174 0.000 2.012 7 L HA 0.147 4.487 4.340 0.000 0.000 0.210 7 L C -0.875 175.670 176.870 -0.542 0.000 1.073 7 L CA 1.760 56.347 54.840 -0.421 0.000 0.748 7 L CB -1.492 40.221 42.059 -0.575 0.000 0.891 7 L HN 0.564 nan 8.230 nan 0.000 0.431 8 P HA -0.155 nan 4.420 nan 0.000 0.216 8 P C 1.390 178.620 177.300 -0.116 0.000 1.150 8 P CA 1.389 64.369 63.100 -0.200 0.000 0.837 8 P CB -0.143 31.497 31.700 -0.099 0.000 0.786 9 R N -0.975 119.456 120.500 -0.115 0.000 2.115 9 R HA -0.028 4.312 4.340 0.000 0.000 0.226 9 R C 2.172 178.531 176.300 0.099 0.000 1.100 9 R CA 0.749 56.810 56.100 -0.065 0.000 0.980 9 R CB -1.546 28.611 30.300 -0.237 0.000 0.875 9 R HN 0.239 nan 8.270 nan 0.000 0.445 10 L N 0.280 121.540 121.223 0.063 0.000 2.017 10 L HA -0.171 4.169 4.340 0.000 0.000 0.208 10 L C 2.016 178.758 176.870 -0.213 0.000 1.073 10 L CA 1.735 56.556 54.840 -0.030 0.000 0.745 10 L CB -0.754 41.190 42.059 -0.191 0.000 0.894 10 L HN 0.030 nan 8.230 nan 0.000 0.432 11 Y N 0.344 120.487 120.300 -0.262 0.000 2.165 11 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 11 Y C 2.772 178.398 175.900 -0.457 0.000 1.155 11 Y CA 1.473 59.321 58.100 -0.421 0.000 1.164 11 Y CB -1.135 37.055 38.460 -0.449 0.000 0.978 11 Y HN 0.428 nan 8.280 nan 0.000 0.513 12 Q N -1.117 118.638 119.800 -0.075 0.000 2.135 12 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 12 Q C 1.928 177.872 176.000 -0.093 0.000 0.981 12 Q CA 1.799 57.552 55.803 -0.083 0.000 0.856 12 Q CB -0.304 28.381 28.738 -0.090 0.000 0.902 12 Q HN 0.632 nan 8.270 nan 0.000 0.425 13 H N -0.992 118.043 119.070 -0.057 0.000 2.395 13 H HA -0.085 4.471 4.556 0.000 0.000 0.299 13 H C 1.542 176.932 175.328 0.103 0.000 1.070 13 H CA 1.236 57.317 56.048 0.055 0.000 1.356 13 H CB -0.036 29.799 29.762 0.121 0.000 1.401 13 H HN 0.162 nan 8.280 nan 0.000 0.524 14 F N 0.785 120.814 119.950 0.132 0.000 2.095 14 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 14 F C 2.664 178.501 175.800 0.062 0.000 1.104 14 F CA 1.492 59.524 58.000 0.055 0.000 1.232 14 F CB -0.888 38.126 39.000 0.022 0.000 0.987 14 F HN 0.159 nan 8.300 nan 0.000 0.475 15 Q N 0.454 120.409 119.800 0.257 0.000 2.135 15 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 15 Q C 2.432 178.530 176.000 0.164 0.000 0.981 15 Q CA 1.919 57.876 55.803 0.256 0.000 0.856 15 Q CB -1.036 27.849 28.738 0.245 0.000 0.902 15 Q HN 0.366 nan 8.270 nan 0.000 0.425 16 G N -0.325 108.515 108.800 0.068 0.000 2.402 16 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 16 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 16 G C 1.456 176.309 174.900 -0.078 0.000 1.162 16 G CA 0.906 45.972 45.100 -0.056 0.000 0.777 16 G HN 0.518 nan 8.290 nan 0.000 0.539 17 A N 0.537 123.208 122.820 -0.250 0.000 1.898 17 A HA 0.103 4.423 4.320 0.000 0.000 0.216 17 A C 2.367 179.886 177.584 -0.109 0.000 1.181 17 A CA 1.242 52.950 52.037 -0.548 0.000 0.620 17 A CB -0.385 18.279 19.000 -0.561 0.000 0.819 17 A HN 0.360 nan 8.150 nan 0.000 0.442 18 I N -0.362 120.238 120.570 0.051 0.000 2.315 18 I HA -0.216 3.954 4.170 0.000 0.000 0.248 18 I C 1.528 177.750 176.117 0.175 0.000 1.117 18 I CA 1.506 62.883 61.300 0.129 0.000 1.404 18 I CB -0.154 37.930 38.000 0.140 0.000 1.071 18 I HN 0.261 nan 8.210 nan 0.000 0.419 19 D N 0.355 120.863 120.400 0.181 0.000 2.144 19 D HA -0.191 4.449 4.640 0.000 0.000 0.199 19 D C 1.900 178.343 176.300 0.239 0.000 0.984 19 D CA 1.041 55.174 54.000 0.223 0.000 0.834 19 D CB -0.219 40.726 40.800 0.241 0.000 0.955 19 D HN 0.245 nan 8.370 nan 0.000 0.465 20 L N 1.197 122.531 121.223 0.186 0.000 2.044 20 L HA -0.088 4.252 4.340 0.000 0.000 0.205 20 L C 1.887 178.899 176.870 0.236 0.000 1.075 20 L CA 1.673 56.615 54.840 0.170 0.000 0.747 20 L CB -0.457 41.641 42.059 0.066 0.000 0.903 20 L HN -0.148 nan 8.230 nan 0.000 0.435 21 E N -0.287 120.031 120.200 0.198 0.000 2.058 21 E HA -0.247 4.103 4.350 0.000 0.000 0.194 21 E C 2.205 178.948 176.600 0.238 0.000 0.997 21 E CA 1.499 58.040 56.400 0.236 0.000 0.801 21 E CB -0.672 29.177 29.700 0.248 0.000 0.746 21 E HN 0.415 nan 8.360 nan 0.000 0.450 22 L N 0.053 121.432 121.223 0.260 0.000 2.046 22 L HA -0.137 4.203 4.340 0.000 0.000 0.208 22 L C 2.216 179.256 176.870 0.283 0.000 1.077 22 L CA 1.741 56.745 54.840 0.274 0.000 0.747 22 L CB -0.787 41.443 42.059 0.285 0.000 0.896 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 W N 0.359 121.730 121.300 0.119 0.000 2.325 23 W HA -0.341 4.319 4.660 -0.000 0.000 0.299 23 W C 2.599 179.202 176.519 0.141 0.000 1.215 23 W CA 2.920 60.336 57.345 0.119 0.000 1.244 23 W CB -0.343 29.140 29.460 0.039 0.000 1.140 23 W HN 0.439 nan 8.180 nan 0.000 0.523 24 T N -1.846 112.853 114.554 0.242 0.000 2.915 24 T HA -0.194 4.156 4.350 0.000 0.000 0.269 24 T C 1.674 176.089 174.700 -0.476 0.000 1.071 24 T CA 1.612 63.577 62.100 -0.225 0.000 1.132 24 T CB -0.613 68.012 68.868 -0.407 0.000 0.878 24 T HN 0.291 nan 8.240 nan 0.000 0.479 25 I N 2.001 122.459 120.570 -0.187 0.000 2.133 25 I HA -0.013 4.157 4.170 0.000 0.000 0.238 25 I C -0.508 175.491 176.117 -0.196 0.000 1.074 25 I CA 0.910 62.140 61.300 -0.115 0.000 1.342 25 I CB -1.044 37.006 38.000 0.083 0.000 1.053 25 I HN 0.192 nan 8.210 nan 0.000 0.404 26 P HA -0.206 nan 4.420 nan 0.000 0.218 26 P C 1.480 178.369 177.300 -0.684 0.000 1.148 26 P CA 1.446 64.040 63.100 -0.843 0.000 0.822 26 P CB -0.119 30.633 31.700 -1.581 0.000 0.784 27 Y N -0.885 118.985 120.300 -0.717 0.000 2.070 27 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 27 Y C 2.276 178.089 175.900 -0.145 0.000 1.148 27 Y CA 1.825 59.595 58.100 -0.551 0.000 1.125 27 Y CB -0.907 37.202 38.460 -0.585 0.000 0.975 27 Y HN -0.096 nan 8.280 nan 0.000 0.492 28 Y N -0.330 119.933 120.300 -0.062 0.000 2.200 28 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 28 Y C 2.455 178.255 175.900 -0.167 0.000 1.137 28 Y CA 0.957 58.988 58.100 -0.116 0.000 1.163 28 Y CB -1.179 37.233 38.460 -0.079 0.000 0.988 28 Y HN 0.179 nan 8.280 nan 0.000 0.518 29 L N -0.923 120.322 121.223 0.037 0.000 2.046 29 L HA -0.227 4.113 4.340 0.000 0.000 0.208 29 L C 2.297 179.265 176.870 0.163 0.000 1.077 29 L CA 1.771 56.656 54.840 0.075 0.000 0.747 29 L CB -0.889 41.253 42.059 0.138 0.000 0.896 29 L HN 0.167 nan 8.230 nan 0.000 0.432 30 T N -0.626 113.979 114.554 0.085 0.000 2.684 30 T HA -0.170 4.180 4.350 0.000 0.000 0.267 30 T C 1.979 176.835 174.700 0.259 0.000 1.036 30 T CA 1.471 63.691 62.100 0.201 0.000 1.148 30 T CB -0.258 68.592 68.868 -0.030 0.000 0.863 30 T HN 0.065 nan 8.240 nan 0.000 0.436 31 V N 1.545 121.450 119.914 -0.014 0.000 2.295 31 V HA -0.128 3.992 4.120 0.000 0.000 0.246 31 V C 2.407 178.409 176.094 -0.152 0.000 1.049 31 V CA 1.394 63.630 62.300 -0.106 0.000 1.024 31 V CB -0.809 30.892 31.823 -0.203 0.000 0.648 31 V HN 0.304 nan 8.190 nan 0.000 0.447 32 L N -0.313 120.779 121.223 -0.219 0.000 1.971 32 L HA -0.235 4.105 4.340 0.000 0.000 0.215 32 L C 2.277 178.946 176.870 -0.334 0.000 1.072 32 L CA 2.293 56.859 54.840 -0.457 0.000 0.758 32 L CB -0.888 40.749 42.059 -0.704 0.000 0.889 32 L HN 0.383 nan 8.230 nan 0.000 0.433 33 Y N -0.389 119.927 120.300 0.026 0.000 2.571 33 Y HA -0.079 4.471 4.550 0.000 0.000 0.294 33 Y C 2.780 178.707 175.900 0.045 0.000 1.141 33 Y CA 0.920 59.127 58.100 0.179 0.000 1.308 33 Y CB -0.788 37.836 38.460 0.274 0.000 1.002 33 Y HN 0.475 nan 8.280 nan 0.000 0.551 34 S N -0.172 115.387 115.700 -0.234 0.000 2.447 34 S HA -0.095 4.375 4.470 0.000 0.000 0.233 34 S C 0.707 175.110 174.600 -0.328 0.000 1.006 34 S CA 0.289 57.996 58.200 -0.822 0.000 0.957 34 S CB -0.884 61.660 63.200 -1.094 0.000 0.773 34 S HN 0.303 nan 8.310 nan 0.000 0.507 35 I N 2.392 122.886 120.570 -0.126 0.000 2.436 35 I HA 0.153 4.323 4.170 0.000 0.000 0.289 35 I C 1.295 177.359 176.117 -0.089 0.000 1.083 35 I CA -0.371 60.873 61.300 -0.094 0.000 1.372 35 I CB 0.946 38.978 38.000 0.054 0.000 1.408 35 I HN 0.150 nan 8.210 nan 0.000 0.516 36 K N 2.897 123.103 120.400 -0.323 0.000 2.057 36 K HA -0.138 4.182 4.320 0.000 0.000 0.207 36 K C 0.488 176.978 176.600 -0.183 0.000 1.049 36 K CA 1.092 57.138 56.287 -0.401 0.000 0.931 36 K CB -0.025 32.134 32.500 -0.568 0.000 0.714 36 K HN 0.534 nan 8.250 nan 0.000 0.440 37 D N 0.445 120.732 120.400 -0.188 0.000 2.396 37 D HA 0.099 4.739 4.640 0.000 0.000 0.225 37 D C -2.159 173.937 176.300 -0.341 0.000 1.121 37 D CA -2.597 51.284 54.000 -0.198 0.000 0.853 37 D CB 1.507 42.223 40.800 -0.140 0.000 1.043 37 D HN -0.150 nan 8.370 nan 0.000 0.500 38 P HA -0.046 nan 4.420 nan 0.000 0.230 38 P C 1.065 178.003 177.300 -0.604 0.000 1.158 38 P CA 0.850 63.241 63.100 -1.182 0.000 0.769 38 P CB 0.082 31.200 31.700 -0.971 0.000 0.807 39 T N -4.684 109.698 114.554 -0.287 0.000 3.113 39 T HA 0.008 4.358 4.350 0.000 0.000 0.256 39 T C 0.847 175.507 174.700 -0.067 0.000 1.131 39 T CA 0.135 62.155 62.100 -0.133 0.000 1.074 39 T CB -1.358 67.458 68.868 -0.087 0.000 0.944 39 T HN 0.154 nan 8.240 nan 0.000 0.516 40 T N -0.317 114.194 114.554 -0.072 0.000 2.860 40 T HA 0.382 4.732 4.350 0.000 0.000 0.299 40 T C 1.496 176.220 174.700 0.041 0.000 1.045 40 T CA -0.569 61.525 62.100 -0.010 0.000 1.071 40 T CB 1.278 70.134 68.868 -0.020 0.000 0.985 40 T HN -0.071 nan 8.240 nan 0.000 0.537 41 V N 2.687 122.634 119.914 0.055 0.000 2.343 41 V HA -0.061 4.059 4.120 0.000 0.000 0.247 41 V C -0.542 175.593 176.094 0.069 0.000 1.051 41 V CA 1.612 63.965 62.300 0.088 0.000 1.036 41 V CB -1.540 30.382 31.823 0.166 0.000 0.654 41 V HN 0.780 nan 8.190 nan 0.000 0.451 42 P HA -0.143 nan 4.420 nan 0.000 0.219 42 P C 1.488 178.749 177.300 -0.066 0.000 1.150 42 P CA 1.172 64.235 63.100 -0.062 0.000 0.814 42 P CB -0.087 31.497 31.700 -0.193 0.000 0.787 43 Y N 1.248 121.462 120.300 -0.144 0.000 2.145 43 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 43 Y C 2.356 178.161 175.900 -0.158 0.000 1.145 43 Y CA 1.690 59.690 58.100 -0.167 0.000 1.148 43 Y CB -0.374 37.998 38.460 -0.146 0.000 0.981 43 Y HN -0.237 nan 8.280 nan 0.000 0.507 44 R N -0.215 120.374 120.500 0.148 0.000 2.081 44 R HA -0.161 4.179 4.340 0.000 0.000 0.235 44 R C 2.284 178.551 176.300 -0.055 0.000 1.131 44 R CA 1.728 57.864 56.100 0.060 0.000 0.960 44 R CB -0.627 29.717 30.300 0.073 0.000 0.856 44 R HN 0.393 nan 8.270 nan 0.000 0.436 45 L N 0.437 121.629 121.223 -0.052 0.000 2.017 45 L HA -0.192 4.148 4.340 0.000 0.000 0.208 45 L C 2.438 179.218 176.870 -0.151 0.000 1.073 45 L CA 1.362 56.148 54.840 -0.090 0.000 0.745 45 L CB -0.406 41.605 42.059 -0.081 0.000 0.894 45 L HN 0.178 nan 8.230 nan 0.000 0.432 46 I N -0.711 119.745 120.570 -0.191 0.000 2.252 46 I HA -0.297 3.873 4.170 0.000 0.000 0.245 46 I C 2.727 178.634 176.117 -0.349 0.000 1.102 46 I CA 1.113 62.261 61.300 -0.254 0.000 1.385 46 I CB -0.295 37.486 38.000 -0.366 0.000 1.064 46 I HN 0.372 nan 8.210 nan 0.000 0.414 47 Q N 1.220 120.734 119.800 -0.477 0.000 2.061 47 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 47 Q C 2.329 177.925 176.000 -0.674 0.000 0.984 47 Q CA 2.286 57.705 55.803 -0.639 0.000 0.846 47 Q CB -0.132 28.252 28.738 -0.590 0.000 0.902 47 Q HN 0.552 nan 8.270 nan 0.000 0.421 48 A N 0.563 123.158 122.820 -0.374 0.000 1.933 48 A HA -0.105 4.215 4.320 0.000 0.000 0.218 48 A C 2.262 179.767 177.584 -0.131 0.000 1.175 48 A CA 1.652 53.575 52.037 -0.190 0.000 0.628 48 A CB -0.923 18.047 19.000 -0.049 0.000 0.814 48 A HN 0.572 nan 8.150 nan 0.000 0.444 49 A N -0.858 121.827 122.820 -0.225 0.000 1.902 49 A HA -0.026 4.294 4.320 0.000 0.000 0.217 49 A C 2.304 179.853 177.584 -0.058 0.000 1.181 49 A CA 1.760 53.584 52.037 -0.355 0.000 0.623 49 A CB -0.987 17.688 19.000 -0.542 0.000 0.818 49 A HN 0.661 nan 8.150 nan 0.000 0.443 50 V N -1.118 118.787 119.914 -0.016 0.000 2.548 50 V HA -0.172 3.948 4.120 0.000 0.000 0.249 50 V C 2.278 178.483 176.094 0.185 0.000 1.055 50 V CA 1.624 63.996 62.300 0.121 0.000 1.065 50 V CB -0.807 31.064 31.823 0.080 0.000 0.681 50 V HN 0.639 nan 8.190 nan 0.000 0.462 51 Y N 0.758 121.087 120.300 0.048 0.000 2.224 51 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 51 Y C 2.638 178.564 175.900 0.043 0.000 1.146 51 Y CA 1.282 59.414 58.100 0.054 0.000 1.182 51 Y CB -1.094 37.395 38.460 0.048 0.000 0.983 51 Y HN 0.413 nan 8.280 nan 0.000 0.524 52 Q N -0.038 119.875 119.800 0.189 0.000 2.119 52 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 52 Q C 0.835 176.645 176.000 -0.316 0.000 0.972 52 Q CA 0.625 56.446 55.803 0.031 0.000 0.847 52 Q CB -0.049 28.808 28.738 0.197 0.000 0.903 52 Q HN 0.396 nan 8.270 nan 0.000 0.433 56 H N 0.311 119.449 119.070 0.113 0.000 2.352 56 H HA 0.004 4.561 4.556 0.000 0.000 0.299 56 H C 2.024 177.393 175.328 0.069 0.000 1.097 56 H CA 1.241 57.331 56.048 0.070 0.000 1.311 56 H CB 0.055 29.870 29.762 0.089 0.000 1.377 56 H HN 0.564 nan 8.280 nan 0.000 0.504 57 A N 1.185 124.147 122.820 0.238 0.000 1.883 57 A HA -0.308 4.012 4.320 0.000 0.000 0.217 57 A C 2.290 179.890 177.584 0.026 0.000 1.186 57 A CA 2.005 54.148 52.037 0.176 0.000 0.624 57 A CB -0.837 18.335 19.000 0.287 0.000 0.822 57 A HN 0.535 nan 8.150 nan 0.000 0.444 58 Q N -0.352 119.500 119.800 0.086 0.000 2.096 58 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 58 Q C 1.994 177.940 176.000 -0.091 0.000 0.982 58 Q CA 1.797 57.595 55.803 -0.008 0.000 0.850 58 Q CB -0.279 28.520 28.738 0.102 0.000 0.901 58 Q HN 0.693 nan 8.270 nan 0.000 0.422 59 L N -0.186 121.026 121.223 -0.019 0.000 2.056 59 L HA -0.154 4.186 4.340 0.000 0.000 0.207 59 L C 2.465 179.284 176.870 -0.086 0.000 1.078 59 L CA 0.728 55.542 54.840 -0.042 0.000 0.749 59 L CB -0.447 41.603 42.059 -0.015 0.000 0.901 59 L HN 0.153 nan 8.230 nan 0.000 0.433 60 V N -0.801 119.072 119.914 -0.069 0.000 2.295 60 V HA -0.307 3.813 4.120 0.000 0.000 0.246 60 V C 2.740 178.697 176.094 -0.228 0.000 1.049 60 V CA 2.049 64.305 62.300 -0.074 0.000 1.024 60 V CB -0.414 31.428 31.823 0.031 0.000 0.648 60 V HN 0.458 nan 8.190 nan 0.000 0.447 61 S N 0.385 115.863 115.700 -0.369 0.000 2.370 61 S HA -0.252 4.218 4.470 0.000 0.000 0.226 61 S C 1.922 176.316 174.600 -0.344 0.000 1.033 61 S CA 2.075 59.954 58.200 -0.534 0.000 1.011 61 S CB -0.471 62.076 63.200 -1.088 0.000 0.852 61 S HN 0.663 nan 8.310 nan 0.000 0.457 62 N N 1.331 119.882 118.700 -0.249 0.000 2.120 62 N HA 0.020 4.760 4.740 0.000 0.000 0.188 62 N C 1.741 177.169 175.510 -0.137 0.000 1.024 62 N CA 1.479 54.435 53.050 -0.156 0.000 0.852 62 N CB -0.554 37.874 38.487 -0.098 0.000 1.003 62 N HN 0.489 nan 8.380 nan 0.000 0.424 63 I N 0.888 121.365 120.570 -0.156 0.000 2.142 63 I HA -0.227 3.943 4.170 0.000 0.000 0.240 63 I C 2.320 178.237 176.117 -0.333 0.000 1.078 63 I CA 1.085 62.312 61.300 -0.122 0.000 1.343 63 I CB -0.378 37.573 38.000 -0.082 0.000 1.046 63 I HN 0.055 nan 8.210 nan 0.000 0.405 64 A N 0.967 123.334 122.820 -0.754 0.000 1.883 64 A HA -0.240 4.080 4.320 0.000 0.000 0.217 64 A C 2.129 179.519 177.584 -0.324 0.000 1.186 64 A CA 2.022 53.417 52.037 -1.070 0.000 0.624 64 A CB -0.818 17.779 19.000 -0.670 0.000 0.822 64 A HN 0.441 nan 8.150 nan 0.000 0.444 65 N N 0.218 118.785 118.700 -0.221 0.000 2.166 65 N HA -0.139 4.601 4.740 0.000 0.000 0.186 65 N C 1.932 177.428 175.510 -0.024 0.000 1.019 65 N CA 1.435 54.417 53.050 -0.114 0.000 0.856 65 N CB -0.439 37.975 38.487 -0.122 0.000 0.993 65 N HN 0.482 nan 8.380 nan 0.000 0.426 66 A N 0.180 122.997 122.820 -0.005 0.000 1.940 66 A HA -0.156 4.164 4.320 0.000 0.000 0.219 66 A C 1.477 179.085 177.584 0.040 0.000 1.176 66 A CA 1.156 53.201 52.037 0.014 0.000 0.631 66 A CB -0.767 18.239 19.000 0.011 0.000 0.814 66 A HN 0.346 nan 8.150 nan 0.000 0.446 67 Y N -0.977 119.381 120.300 0.097 0.000 2.490 67 Y HA 0.323 4.873 4.550 0.000 0.000 0.281 67 Y C 1.831 177.926 175.900 0.325 0.000 1.174 67 Y CA 0.447 58.717 58.100 0.283 0.000 1.295 67 Y CB 0.064 38.822 38.460 0.496 0.000 1.062 67 Y HN 0.468 nan 8.280 nan 0.000 0.522 68 G N -0.835 108.121 108.800 0.260 0.000 2.159 68 G HA2 -0.318 3.642 3.960 0.000 0.000 0.227 68 G HA3 -0.318 3.642 3.960 0.000 0.000 0.227 68 G C -0.370 174.525 174.900 -0.007 0.000 0.986 68 G CA -0.214 44.993 45.100 0.178 0.000 0.651 68 G HN 0.329 nan 8.290 nan 0.000 0.523 69 Y N 2.102 122.183 120.300 -0.365 0.000 2.328 69 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 69 Y C 0.063 175.792 175.900 -0.284 0.000 0.966 69 Y CA -0.789 56.978 58.100 -0.554 0.000 1.136 69 Y CB 1.708 39.573 38.460 -0.991 0.000 1.170 69 Y HN 0.080 nan 8.280 nan 0.000 0.470 70 S N 9.402 124.715 115.700 -0.645 0.000 2.411 70 S HA 0.350 4.820 4.470 0.000 0.000 0.294 70 S C -2.522 171.626 174.600 -0.754 0.000 1.115 70 S CA -1.192 56.710 58.200 -0.497 0.000 1.071 70 S CB 0.478 63.512 63.200 -0.277 0.000 0.967 70 S HN 0.510 nan 8.310 nan 0.000 0.488 71 P HA 0.271 nan 4.420 nan 0.000 0.274 71 P C -0.347 176.960 177.300 0.011 0.000 1.246 71 P CA -0.428 62.571 63.100 -0.167 0.000 0.795 71 P CB 0.444 32.192 31.700 0.080 0.000 1.006 72 T N -1.106 113.492 114.554 0.072 0.000 2.876 72 T HA 0.713 5.063 4.350 0.000 0.000 0.289 72 T C -0.541 174.228 174.700 0.114 0.000 1.014 72 T CA -0.849 61.293 62.100 0.070 0.000 0.986 72 T CB 0.602 69.484 68.868 0.023 0.000 1.021 72 T HN 0.121 nan 8.240 nan 0.000 0.458 73 L N 2.606 123.865 121.223 0.059 0.000 2.334 73 L HA 0.755 5.095 4.340 0.000 0.000 0.276 73 L C 0.276 177.162 176.870 0.027 0.000 1.014 73 L CA -0.810 54.068 54.840 0.064 0.000 0.815 73 L CB 2.109 44.173 42.059 0.008 0.000 1.268 73 L HN 1.039 nan 8.230 nan 0.000 0.428 74 S N 1.032 116.776 115.700 0.074 0.000 2.632 74 S HA 0.794 5.264 4.470 0.000 0.000 0.289 74 S C -0.420 174.265 174.600 0.142 0.000 1.115 74 S CA -0.912 57.333 58.200 0.075 0.000 0.889 74 S CB 1.819 65.066 63.200 0.079 0.000 1.116 74 S HN 0.694 nan 8.310 nan 0.000 0.486 75 A N 2.015 124.945 122.820 0.184 0.000 2.524 75 A HA 0.558 4.878 4.320 0.000 0.000 0.250 75 A C -2.252 175.478 177.584 0.244 0.000 1.078 75 A CA -0.748 51.495 52.037 0.343 0.000 0.761 75 A CB -1.202 18.031 19.000 0.389 0.000 1.012 75 A HN 0.649 nan 8.150 nan 0.000 0.500 76 P HA 0.347 nan 4.420 nan 0.000 0.274 76 P C -0.347 176.878 177.300 -0.126 0.000 1.246 76 P CA -0.269 62.860 63.100 0.049 0.000 0.795 76 P CB 0.632 32.321 31.700 -0.018 0.000 1.006 77 E N -0.254 119.806 120.200 -0.233 0.000 2.244 77 E HA 0.390 4.740 4.350 0.000 0.000 0.266 77 E C -1.197 175.170 176.600 -0.389 0.000 0.914 77 E CA -0.483 55.802 56.400 -0.191 0.000 0.794 77 E CB 1.266 30.966 29.700 0.001 0.000 1.210 77 E HN 0.376 nan 8.360 nan 0.000 0.414 78 Y N 0.606 121.039 120.300 0.222 0.000 2.681 78 Y HA 0.354 4.904 4.550 0.000 0.000 0.347 78 Y C -0.840 175.184 175.900 0.206 0.000 1.029 78 Y CA -0.590 57.663 58.100 0.255 0.000 1.279 78 Y CB 1.143 39.674 38.460 0.118 0.000 1.096 78 Y HN 0.125 nan 8.280 nan 0.000 0.580 79 V N 1.259 121.349 119.914 0.292 0.000 2.760 79 V HA 0.810 4.930 4.120 0.000 0.000 0.309 79 V C 0.603 176.793 176.094 0.160 0.000 1.077 79 V CA -0.441 61.971 62.300 0.186 0.000 0.910 79 V CB 1.375 33.270 31.823 0.120 0.000 1.008 79 V HN 0.880 nan 8.190 nan 0.000 0.424 80 G N 4.468 113.339 108.800 0.119 0.000 2.591 80 G HA2 -0.289 3.671 3.960 0.000 0.000 0.298 80 G HA3 -0.289 3.671 3.960 0.000 0.000 0.298 80 G C 0.654 175.600 174.900 0.077 0.000 1.195 80 G CA 0.963 46.107 45.100 0.073 0.000 0.989 80 G HN 1.735 nan 8.290 nan 0.000 0.551 81 T N -2.160 112.426 114.554 0.054 0.000 3.252 81 T HA 0.708 5.058 4.350 0.000 0.000 0.286 81 T C 0.482 175.273 174.700 0.151 0.000 1.013 81 T CA 1.197 63.342 62.100 0.075 0.000 0.914 81 T CB 0.626 69.464 68.868 -0.051 0.000 1.131 81 T HN 1.960 nan 8.240 nan 0.000 0.529 82 A N 1.520 124.396 122.820 0.094 0.000 2.350 82 A HA 0.637 4.957 4.320 0.000 0.000 0.293 82 A C 0.045 177.534 177.584 -0.159 0.000 1.231 82 A CA -0.418 51.610 52.037 -0.015 0.000 0.883 82 A CB 0.030 19.013 19.000 -0.029 0.000 1.133 82 A HN 0.439 nan 8.150 nan 0.000 0.533 83 V N 5.685 125.406 119.914 -0.322 0.000 2.398 83 V HA 0.279 4.399 4.120 0.000 0.000 0.286 83 V C -2.219 173.496 176.094 -0.632 0.000 1.026 83 V CA -1.722 60.124 62.300 -0.756 0.000 0.868 83 V CB 1.446 32.956 31.823 -0.523 0.000 0.982 83 V HN 0.751 nan 8.190 nan 0.000 0.443 84 P HA 0.064 nan 4.420 nan 0.000 0.258 84 P C 0.214 177.360 177.300 -0.256 0.000 1.187 84 P CA 0.682 63.488 63.100 -0.489 0.000 0.767 84 P CB -0.088 31.423 31.700 -0.315 0.000 0.770 85 H N 0.222 119.229 119.070 -0.105 0.000 3.237 85 H HA -0.134 4.422 4.556 0.000 0.000 0.231 85 H C -0.004 175.314 175.328 -0.016 0.000 1.148 85 H CA 0.547 56.597 56.048 0.004 0.000 1.155 85 H CB -1.453 28.468 29.762 0.266 0.000 1.210 85 H HN 0.346 nan 8.280 nan 0.000 0.317 86 I N 1.553 122.044 120.570 -0.132 0.000 2.436 86 I HA 0.258 4.428 4.170 0.000 0.000 0.289 86 I C 0.269 176.107 176.117 -0.465 0.000 1.010 86 I CA -0.401 60.720 61.300 -0.299 0.000 1.098 86 I CB 2.054 39.777 38.000 -0.463 0.000 1.266 86 I HN -0.025 nan 8.210 nan 0.000 0.434 87 D N 5.531 125.684 120.400 -0.413 0.000 2.462 87 D HA 0.326 4.966 4.640 0.000 0.000 0.245 87 D C 0.421 176.546 176.300 -0.291 0.000 1.122 87 D CA -0.432 53.372 54.000 -0.327 0.000 0.864 87 D CB 0.796 41.492 40.800 -0.174 0.000 1.098 87 D HN 0.180 nan 8.370 nan 0.000 0.541 88 F N 1.072 121.009 119.950 -0.021 0.000 2.502 88 F HA -0.006 4.521 4.527 0.000 0.000 0.298 88 F C 1.864 177.644 175.800 -0.032 0.000 1.111 88 F CA 0.278 58.249 58.000 -0.047 0.000 1.445 88 F CB -0.048 38.880 39.000 -0.120 0.000 1.081 88 F HN 0.332 nan 8.300 nan 0.000 0.558 89 D N 0.209 120.671 120.400 0.103 0.000 2.310 89 D HA -0.088 4.552 4.640 0.000 0.000 0.212 89 D C 2.238 178.562 176.300 0.040 0.000 0.965 89 D CA 0.824 54.862 54.000 0.062 0.000 0.879 89 D CB -0.236 40.584 40.800 0.033 0.000 0.921 89 D HN 0.293 nan 8.370 nan 0.000 0.510 90 L N 0.308 121.549 121.223 0.029 0.000 2.395 90 L HA -0.018 4.322 4.340 0.000 0.000 0.218 90 L C 0.356 177.261 176.870 0.058 0.000 1.130 90 L CA 0.560 55.415 54.840 0.024 0.000 0.826 90 L CB -0.026 42.034 42.059 0.000 0.000 0.941 90 L HN -0.164 nan 8.230 nan 0.000 0.451 91 D N 0.158 120.612 120.400 0.091 0.000 2.229 91 D HA 0.337 4.977 4.640 0.000 0.000 0.249 91 D C 0.222 176.572 176.300 0.083 0.000 1.027 91 D CA 0.046 54.115 54.000 0.115 0.000 0.923 91 D CB 1.794 42.705 40.800 0.185 0.000 1.174 91 D HN -0.082 nan 8.370 nan 0.000 0.443 92 T N -1.648 112.955 114.554 0.082 0.000 2.890 92 T HA 0.503 4.853 4.350 0.000 0.000 0.295 92 T C -2.798 171.941 174.700 0.065 0.000 0.993 92 T CA -1.799 60.337 62.100 0.059 0.000 0.979 92 T CB 1.978 70.876 68.868 0.049 0.000 0.967 92 T HN 0.044 nan 8.240 nan 0.000 0.441 93 P HA 0.179 nan 4.420 nan 0.000 0.272 93 P C -0.297 177.007 177.300 0.007 0.000 1.230 93 P CA -0.592 62.521 63.100 0.021 0.000 0.788 93 P CB 0.628 32.328 31.700 0.000 0.000 0.949 94 N N 2.731 121.425 118.700 -0.009 0.000 2.434 94 N HA 0.004 4.744 4.740 0.000 0.000 0.268 94 N C -1.350 174.078 175.510 -0.137 0.000 1.256 94 N CA -1.616 51.417 53.050 -0.027 0.000 0.914 94 N CB 0.145 38.634 38.487 0.004 0.000 1.088 94 N HN 0.240 nan 8.380 nan 0.000 0.478 95 P HA -0.067 nan 4.420 nan 0.000 0.230 95 P C 0.906 177.981 177.300 -0.375 0.000 1.158 95 P CA 0.931 63.760 63.100 -0.453 0.000 0.769 95 P CB -0.117 30.948 31.700 -1.057 0.000 0.807 96 T N -3.701 110.620 114.554 -0.388 0.000 3.051 96 T HA -0.018 4.332 4.350 0.000 0.000 0.269 96 T C 1.681 176.301 174.700 -0.133 0.000 1.127 96 T CA 0.960 62.853 62.100 -0.346 0.000 1.107 96 T CB -1.066 67.612 68.868 -0.316 0.000 0.898 96 T HN 0.005 nan 8.240 nan 0.000 0.517 97 S N 0.676 116.297 115.700 -0.131 0.000 2.489 97 S HA 0.281 4.751 4.470 0.000 0.000 0.228 97 S C 1.633 176.142 174.600 -0.152 0.000 0.995 97 S CA 0.315 58.459 58.200 -0.093 0.000 0.934 97 S CB -0.236 62.923 63.200 -0.069 0.000 0.771 97 S HN 0.547 nan 8.310 nan 0.000 0.522 98 I N -0.602 119.799 120.570 -0.282 0.000 2.685 98 I HA 0.133 4.303 4.170 0.000 0.000 0.251 98 I C -0.212 175.611 176.117 -0.489 0.000 1.102 98 I CA 0.598 61.615 61.300 -0.472 0.000 1.442 98 I CB 0.093 37.614 38.000 -0.799 0.000 1.194 98 I HN 0.119 nan 8.210 nan 0.000 0.448 99 F N 1.723 121.603 119.950 -0.116 0.000 2.509 99 F HA 0.331 4.858 4.527 -0.000 0.000 0.344 99 F C 0.460 176.239 175.800 -0.035 0.000 1.197 99 F CA -0.257 57.693 58.000 -0.083 0.000 1.294 99 F CB 0.125 39.030 39.000 -0.157 0.000 1.643 99 F HN -0.202 nan 8.300 nan 0.000 0.596 100 T N 2.767 117.403 114.554 0.137 0.000 2.912 100 T HA 0.542 4.892 4.350 0.000 0.000 0.299 100 T C -2.703 172.078 174.700 0.136 0.000 1.052 100 T CA -2.002 60.207 62.100 0.182 0.000 0.996 100 T CB 1.558 70.507 68.868 0.134 0.000 1.070 100 T HN 0.101 nan 8.240 nan 0.000 0.465 101 P HA 0.360 nan 4.420 nan 0.000 0.274 101 P C -1.520 175.953 177.300 0.289 0.000 1.246 101 P CA -0.153 63.054 63.100 0.179 0.000 0.795 101 P CB 0.392 32.153 31.700 0.102 0.000 1.006 102 Y N -2.346 118.019 120.300 0.107 0.000 2.638 102 Y HA 0.718 5.268 4.550 0.000 0.000 0.335 102 Y C -1.385 174.613 175.900 0.164 0.000 1.155 102 Y CA -1.074 57.108 58.100 0.137 0.000 1.046 102 Y CB 1.095 39.618 38.460 0.106 0.000 1.303 102 Y HN 0.528 nan 8.280 nan 0.000 0.460 103 S N 0.522 116.302 115.700 0.133 0.000 2.542 103 S HA 0.647 5.117 4.470 0.000 0.000 0.276 103 S C -0.317 174.503 174.600 0.368 0.000 1.148 103 S CA -0.155 58.099 58.200 0.089 0.000 0.886 103 S CB 1.249 64.518 63.200 0.115 0.000 1.109 103 S HN 1.580 nan 8.310 nan 0.000 0.458 104 A N 2.536 125.582 122.820 0.376 0.000 2.238 104 A HA 0.296 4.616 4.320 0.000 0.000 0.208 104 A C 0.545 178.531 177.584 0.671 0.000 1.177 104 A CA 0.306 52.727 52.037 0.641 0.000 0.804 104 A CB -0.319 19.029 19.000 0.581 0.000 0.823 104 A HN 0.793 nan 8.150 nan 0.000 0.482 105 E N 0.046 120.498 120.200 0.421 0.000 2.354 105 E HA 0.362 4.712 4.350 0.000 0.000 0.269 105 E C -0.692 175.998 176.600 0.151 0.000 1.036 105 E CA -0.431 56.136 56.400 0.279 0.000 0.876 105 E CB 0.832 30.630 29.700 0.164 0.000 1.009 105 E HN 0.382 nan 8.360 nan 0.000 0.416 106 L N 1.782 122.978 121.223 -0.044 0.000 2.439 106 L HA 0.401 4.741 4.340 0.000 0.000 0.269 106 L C 0.789 177.572 176.870 -0.145 0.000 1.179 106 L CA 0.170 54.824 54.840 -0.310 0.000 0.828 106 L CB 0.501 42.349 42.059 -0.351 0.000 1.106 106 L HN 0.703 nan 8.230 nan 0.000 0.467 107 G N 2.180 110.898 108.800 -0.136 0.000 2.489 107 G HA2 0.493 4.453 3.960 0.000 0.000 0.305 107 G HA3 0.493 4.453 3.960 0.000 0.000 0.305 107 G C -3.161 171.848 174.900 0.181 0.000 1.311 107 G CA -0.549 44.613 45.100 0.104 0.000 0.813 107 G HN 0.347 nan 8.290 nan 0.000 0.480 108 P HA 0.388 nan 4.420 nan 0.000 0.293 108 P C -0.248 177.011 177.300 -0.069 0.000 1.304 108 P CA -0.686 62.365 63.100 -0.082 0.000 0.767 108 P CB 1.084 32.628 31.700 -0.260 0.000 1.247 109 L N 1.813 122.962 121.223 -0.124 0.000 2.574 109 L HA 0.153 4.493 4.340 0.000 0.000 0.281 109 L C -0.368 176.592 176.870 0.149 0.000 1.212 109 L CA 0.790 55.589 54.840 -0.069 0.000 1.082 109 L CB -2.053 39.916 42.059 -0.150 0.000 1.362 109 L HN 0.311 nan 8.230 nan 0.000 0.451 110 D N 1.736 122.269 120.400 0.223 0.000 2.566 110 D HA 0.150 4.790 4.640 0.000 0.000 0.254 110 D C 0.686 177.244 176.300 0.430 0.000 1.090 110 D CA -0.808 53.398 54.000 0.342 0.000 1.034 110 D CB 0.556 41.439 40.800 0.139 0.000 1.434 110 D HN 0.145 nan 8.370 nan 0.000 0.509 111 L N 0.240 121.618 121.223 0.258 0.000 2.013 111 L HA -0.131 4.209 4.340 0.000 0.000 0.212 111 L C 1.921 178.932 176.870 0.235 0.000 1.073 111 L CA 2.375 57.365 54.840 0.250 0.000 0.753 111 L CB -1.209 40.871 42.059 0.035 0.000 0.890 111 L HN 0.660 nan 8.230 nan 0.000 0.432 112 T N -0.878 113.785 114.554 0.182 0.000 2.684 112 T HA -0.222 4.128 4.350 0.000 0.000 0.267 112 T C 2.043 176.890 174.700 0.246 0.000 1.036 112 T CA 1.687 63.904 62.100 0.196 0.000 1.148 112 T CB -0.184 68.774 68.868 0.151 0.000 0.863 112 T HN 0.167 nan 8.240 nan 0.000 0.436 113 R N 0.473 121.103 120.500 0.217 0.000 2.073 113 R HA 0.098 4.438 4.340 0.000 0.000 0.229 113 R C 2.465 178.868 176.300 0.172 0.000 1.120 113 R CA 0.587 56.829 56.100 0.238 0.000 0.967 113 R CB -1.155 29.192 30.300 0.078 0.000 0.862 113 R HN 0.265 nan 8.270 nan 0.000 0.436 114 V N 1.611 121.585 119.914 0.100 0.000 2.358 114 V HA -0.238 3.882 4.120 0.000 0.000 0.246 114 V C 1.712 177.822 176.094 0.027 0.000 1.047 114 V CA 1.748 64.035 62.300 -0.021 0.000 1.035 114 V CB -0.546 31.264 31.823 -0.021 0.000 0.658 114 V HN 0.316 nan 8.190 nan 0.000 0.452 115 N N 0.143 118.933 118.700 0.150 0.000 2.069 115 N HA -0.100 4.640 4.740 0.000 0.000 0.191 115 N C 1.199 176.729 175.510 0.033 0.000 1.031 115 N CA 1.343 54.484 53.050 0.152 0.000 0.852 115 N CB -0.636 38.016 38.487 0.275 0.000 1.018 115 N HN 0.481 nan 8.380 nan 0.000 0.423 119 L N 1.385 122.394 121.223 -0.356 0.000 2.017 119 L HA -0.115 4.225 4.340 0.000 0.000 0.208 119 L C 2.192 179.136 176.870 0.124 0.000 1.073 119 L CA 1.928 56.558 54.840 -0.351 0.000 0.745 119 L CB -0.392 41.277 42.059 -0.649 0.000 0.894 119 L HN 0.407 nan 8.230 nan 0.000 0.432 120 I N -0.455 120.267 120.570 0.252 0.000 2.208 120 I HA -0.266 3.904 4.170 0.000 0.000 0.245 120 I C 1.904 178.261 176.117 0.399 0.000 1.097 120 I CA 1.260 62.792 61.300 0.387 0.000 1.363 120 I CB -0.177 38.083 38.000 0.433 0.000 1.051 120 I HN 0.263 nan 8.210 nan 0.000 0.413 121 E N -0.091 120.367 120.200 0.430 0.000 2.437 121 E HA -0.014 4.336 4.350 0.000 0.000 0.189 121 E C -0.213 176.537 176.600 0.249 0.000 1.054 121 E CA -0.225 56.418 56.400 0.405 0.000 0.874 121 E CB -0.180 29.820 29.700 0.499 0.000 1.011 121 E HN 0.349 nan 8.360 nan 0.000 0.474 122 Y N 3.132 123.444 120.300 0.019 0.000 2.721 122 Y HA -0.001 4.549 4.550 0.000 0.000 0.329 122 Y C -2.174 173.506 175.900 -0.367 0.000 1.211 122 Y CA -2.123 55.766 58.100 -0.352 0.000 1.512 122 Y CB 0.311 38.700 38.460 -0.118 0.000 1.249 122 Y HN -0.060 nan 8.280 nan 0.000 0.549 123 P HA 0.028 nan 4.420 nan 0.000 0.276 123 P C 0.408 177.335 177.300 -0.622 0.000 1.230 123 P CA 0.011 62.692 63.100 -0.699 0.000 0.776 123 P CB 0.811 32.018 31.700 -0.822 0.000 0.888 124 E N 3.414 123.483 120.200 -0.218 0.000 2.118 124 E HA -0.186 4.164 4.350 0.000 0.000 0.195 124 E C 1.283 177.833 176.600 -0.082 0.000 0.992 124 E CA 1.177 57.529 56.400 -0.080 0.000 0.804 124 E CB -0.192 29.537 29.700 0.048 0.000 0.741 124 E HN 0.642 nan 8.360 nan 0.000 0.458 125 W N 0.689 121.915 121.300 -0.122 0.000 2.392 125 W HA -0.134 4.526 4.660 0.000 0.000 0.279 125 W C 1.283 177.743 176.519 -0.098 0.000 1.225 125 W CA 0.525 57.818 57.345 -0.086 0.000 1.233 125 W CB -0.652 28.765 29.460 -0.072 0.000 1.122 125 W HN -0.022 nan 8.180 nan 0.000 0.561 126 R N 0.952 120.888 120.500 -0.940 0.000 2.236 126 R HA -0.064 4.276 4.340 0.000 0.000 0.208 126 R C 2.533 178.688 176.300 -0.242 0.000 1.036 126 R CA 1.909 57.518 56.100 -0.819 0.000 1.001 126 R CB -0.635 28.862 30.300 -1.338 0.000 0.896 126 R HN 0.268 nan 8.270 nan 0.000 0.464 127 T N -1.550 112.928 114.554 -0.126 0.000 2.962 127 T HA -0.132 4.218 4.350 0.000 0.000 0.270 127 T C 0.717 175.466 174.700 0.082 0.000 1.088 127 T CA 0.299 62.458 62.100 0.099 0.000 1.127 127 T CB -0.125 68.817 68.868 0.123 0.000 0.883 127 T HN 0.272 nan 8.240 nan 0.000 0.493 128 Q N 1.123 120.961 119.800 0.062 0.000 2.451 128 Q HA -0.207 4.133 4.340 0.000 0.000 0.305 128 Q C -0.238 175.806 176.000 0.073 0.000 1.345 128 Q CA 0.571 56.420 55.803 0.078 0.000 0.854 128 Q CB -1.443 27.339 28.738 0.074 0.000 1.162 128 Q HN 0.891 nan 8.270 nan 0.000 0.440 129 R N -1.333 119.213 120.500 0.076 0.000 2.725 129 R HA 0.579 4.919 4.340 0.000 0.000 0.277 129 R C -0.807 175.536 176.300 0.071 0.000 0.987 129 R CA -1.126 55.016 56.100 0.069 0.000 0.901 129 R CB 1.483 31.824 30.300 0.068 0.000 1.207 129 R HN -0.165 nan 8.270 nan 0.000 0.463 130 E N 2.757 122.993 120.200 0.060 0.000 2.324 130 E HA 0.165 4.515 4.350 0.000 0.000 0.271 130 E C -2.031 174.611 176.600 0.071 0.000 1.028 130 E CA -1.707 54.728 56.400 0.060 0.000 0.890 130 E CB 0.879 30.607 29.700 0.047 0.000 1.004 130 E HN 0.399 nan 8.360 nan 0.000 0.431 131 P HA -0.047 nan 4.420 nan 0.000 0.264 131 P C -0.351 177.015 177.300 0.110 0.000 1.193 131 P CA 0.121 63.287 63.100 0.111 0.000 0.763 131 P CB 0.440 32.200 31.700 0.099 0.000 0.810 132 D N 3.061 123.542 120.400 0.135 0.000 2.365 132 D HA 0.086 4.726 4.640 0.000 0.000 0.237 132 D C 0.577 176.971 176.300 0.157 0.000 1.190 132 D CA -0.033 54.019 54.000 0.088 0.000 0.867 132 D CB 0.365 41.164 40.800 -0.001 0.000 1.050 132 D HN 0.265 nan 8.370 nan 0.000 0.491 133 L N 2.401 123.705 121.223 0.135 0.000 2.607 133 L HA 0.288 4.628 4.340 0.000 0.000 0.228 133 L C 1.154 178.165 176.870 0.235 0.000 1.123 133 L CA -0.360 54.613 54.840 0.222 0.000 0.890 133 L CB -0.066 42.099 42.059 0.177 0.000 1.103 133 L HN 0.314 nan 8.230 nan 0.000 0.468 134 A N 1.036 123.877 122.820 0.034 0.000 2.477 134 A HA 0.052 4.372 4.320 0.000 0.000 0.246 134 A C 1.045 178.361 177.584 -0.448 0.000 1.078 134 A CA -0.073 51.873 52.037 -0.151 0.000 0.770 134 A CB 0.182 19.096 19.000 -0.143 0.000 1.011 134 A HN 0.408 nan 8.150 nan 0.000 0.494 135 D N 1.285 121.140 120.400 -0.909 0.000 2.363 135 D HA -0.122 4.518 4.640 0.000 0.000 0.220 135 D C 0.377 176.281 176.300 -0.659 0.000 0.994 135 D CA 1.042 54.119 54.000 -1.539 0.000 0.890 135 D CB -0.028 39.606 40.800 -1.943 0.000 0.906 135 D HN 0.583 nan 8.370 nan 0.000 0.530 136 D N -0.083 120.078 120.400 -0.398 0.000 2.349 136 D HA 0.001 4.641 4.640 0.000 0.000 0.214 136 D C 0.371 176.550 176.300 -0.203 0.000 1.063 136 D CA -0.457 53.399 54.000 -0.240 0.000 0.847 136 D CB -0.209 40.469 40.800 -0.204 0.000 0.933 136 D HN 0.021 nan 8.370 nan 0.000 0.513 137 V N 0.937 120.725 119.914 -0.211 0.000 2.572 137 V HA 0.150 4.270 4.120 0.000 0.000 0.291 137 V C 1.540 177.440 176.094 -0.323 0.000 1.039 137 V CA 0.478 62.599 62.300 -0.299 0.000 1.055 137 V CB 1.241 32.820 31.823 -0.408 0.000 0.969 137 V HN 0.263 nan 8.190 nan 0.000 0.482 138 T N 1.652 115.979 114.554 -0.377 0.000 2.969 138 T HA 0.132 4.482 4.350 0.000 0.000 0.250 138 T C 0.346 174.901 174.700 -0.242 0.000 1.021 138 T CA 0.102 62.038 62.100 -0.273 0.000 1.003 138 T CB 0.124 68.924 68.868 -0.113 0.000 1.040 138 T HN 0.703 nan 8.240 nan 0.000 0.492 139 D N 0.612 120.747 120.400 -0.441 0.000 2.362 139 D HA 0.479 5.119 4.640 0.000 0.000 0.247 139 D C -1.292 174.671 176.300 -0.562 0.000 1.050 139 D CA -0.205 53.595 54.000 -0.334 0.000 0.839 139 D CB 1.556 42.219 40.800 -0.227 0.000 1.283 139 D HN 0.313 nan 8.370 nan 0.000 0.477 140 Y N -0.986 119.244 120.300 -0.117 0.000 2.602 140 Y HA 0.442 4.992 4.550 0.000 0.000 0.342 140 Y C 1.479 177.331 175.900 -0.080 0.000 1.029 140 Y CA -1.093 56.957 58.100 -0.084 0.000 1.080 140 Y CB 1.713 40.135 38.460 -0.064 0.000 1.284 140 Y HN 0.412 nan 8.280 nan 0.000 0.485 141 G N -0.202 108.681 108.800 0.137 0.000 2.712 141 G HA2 0.277 4.237 3.960 0.000 0.000 0.212 141 G HA3 0.277 4.237 3.960 0.000 0.000 0.212 141 G C -0.189 174.810 174.900 0.165 0.000 1.142 141 G CA 0.742 45.902 45.100 0.100 0.000 0.789 141 G HN 0.543 nan 8.290 nan 0.000 0.535 142 S N -1.912 113.895 115.700 0.177 0.000 2.587 142 S HA 0.390 4.860 4.470 0.000 0.000 0.269 142 S C 0.617 175.322 174.600 0.175 0.000 1.154 142 S CA -0.743 57.576 58.200 0.199 0.000 0.824 142 S CB 0.788 64.085 63.200 0.162 0.000 1.118 142 S HN -0.117 nan 8.310 nan 0.000 0.462 143 I N 1.168 121.845 120.570 0.178 0.000 2.315 143 I HA -0.009 4.161 4.170 0.000 0.000 0.248 143 I C 2.645 178.871 176.117 0.181 0.000 1.117 143 I CA 1.674 63.073 61.300 0.165 0.000 1.404 143 I CB -0.878 37.247 38.000 0.209 0.000 1.071 143 I HN 0.944 nan 8.210 nan 0.000 0.419 144 G N 0.268 109.168 108.800 0.166 0.000 2.440 144 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 144 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 144 G C 1.557 176.528 174.900 0.118 0.000 1.154 144 G CA 0.811 46.003 45.100 0.153 0.000 0.767 144 G HN 0.447 nan 8.290 nan 0.000 0.552 145 E N -0.658 119.594 120.200 0.088 0.000 2.072 145 E HA -0.134 4.216 4.350 0.000 0.000 0.191 145 E C 2.099 178.605 176.600 -0.157 0.000 0.985 145 E CA 0.498 56.928 56.400 0.049 0.000 0.801 145 E CB -0.246 29.538 29.700 0.139 0.000 0.750 145 E HN 0.305 nan 8.360 nan 0.000 0.452 146 F N 0.843 120.478 119.950 -0.526 0.000 2.065 146 F HA -0.267 4.260 4.527 0.000 0.000 0.298 146 F C 1.800 177.211 175.800 -0.648 0.000 1.112 146 F CA 1.616 58.978 58.000 -1.063 0.000 1.212 146 F CB -0.850 37.679 39.000 -0.786 0.000 0.975 146 F HN 0.121 nan 8.300 nan 0.000 0.476 147 Y N 0.448 120.777 120.300 0.049 0.000 2.274 147 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 147 Y C 2.419 178.293 175.900 -0.043 0.000 1.145 147 Y CA 1.449 59.544 58.100 -0.008 0.000 1.203 147 Y CB -1.020 37.406 38.460 -0.057 0.000 0.984 147 Y HN 0.062 nan 8.280 nan 0.000 0.533 148 D N -0.242 120.205 120.400 0.079 0.000 2.104 148 D HA -0.211 4.429 4.640 0.000 0.000 0.194 148 D C 2.310 178.591 176.300 -0.032 0.000 0.994 148 D CA 1.589 55.605 54.000 0.028 0.000 0.830 148 D CB -0.546 40.276 40.800 0.037 0.000 0.959 148 D HN 0.311 nan 8.370 nan 0.000 0.452 149 A N 0.473 123.257 122.820 -0.060 0.000 1.883 149 A HA -0.160 4.160 4.320 0.000 0.000 0.217 149 A C 2.224 179.619 177.584 -0.315 0.000 1.186 149 A CA 1.170 53.177 52.037 -0.051 0.000 0.624 149 A CB -0.896 18.151 19.000 0.077 0.000 0.822 149 A HN 0.249 nan 8.150 nan 0.000 0.444 150 L N -0.086 120.999 121.223 -0.231 0.000 2.042 150 L HA -0.194 4.146 4.340 0.000 0.000 0.210 150 L C 2.574 179.228 176.870 -0.360 0.000 1.076 150 L CA 2.008 56.650 54.840 -0.329 0.000 0.749 150 L CB -0.451 41.598 42.059 -0.017 0.000 0.893 150 L HN 0.359 nan 8.230 nan 0.000 0.432 151 R N -1.451 118.957 120.500 -0.154 0.000 2.117 151 R HA -0.163 4.177 4.340 0.000 0.000 0.243 151 R C 2.079 178.272 176.300 -0.178 0.000 1.143 151 R CA 1.538 57.596 56.100 -0.069 0.000 0.968 151 R CB -0.629 29.674 30.300 0.005 0.000 0.863 151 R HN 0.314 nan 8.270 nan 0.000 0.444 152 V N 0.597 120.296 119.914 -0.357 0.000 2.307 152 V HA -0.105 4.015 4.120 0.000 0.000 0.245 152 V C 1.767 177.390 176.094 -0.785 0.000 1.045 152 V CA 1.608 63.637 62.300 -0.451 0.000 1.024 152 V CB -0.919 30.699 31.823 -0.342 0.000 0.651 152 V HN 0.451 nan 8.190 nan 0.000 0.449 156 Q N 0.556 120.203 119.800 -0.255 0.000 2.124 156 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 156 Q C 1.699 177.671 176.000 -0.046 0.000 0.977 156 Q CA 1.267 56.991 55.803 -0.131 0.000 0.850 156 Q CB 0.199 28.893 28.738 -0.073 0.000 0.901 156 Q HN 0.252 nan 8.270 nan 0.000 0.429 157 L N 1.037 122.274 121.223 0.023 0.000 2.791 157 L HA 0.164 4.504 4.340 0.000 0.000 0.239 157 L C 1.773 178.843 176.870 0.334 0.000 1.203 157 L CA -0.227 54.752 54.840 0.232 0.000 1.002 157 L CB 0.014 42.233 42.059 0.266 0.000 1.295 157 L HN 0.158 nan 8.230 nan 0.000 0.504 158 R N -0.047 120.502 120.500 0.082 0.000 2.249 158 R HA -0.090 4.251 4.340 0.000 0.000 0.230 158 R C 1.870 178.126 176.300 -0.073 0.000 1.121 158 R CA 1.278 57.356 56.100 -0.037 0.000 0.997 158 R CB -0.797 29.329 30.300 -0.289 0.000 0.867 158 R HN 0.257 nan 8.270 nan 0.000 0.465 159 G N 0.585 109.344 108.800 -0.067 0.000 2.479 159 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 159 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 159 G C 0.626 175.406 174.900 -0.200 0.000 1.115 159 G CA 0.875 45.889 45.100 -0.143 0.000 0.757 159 G HN 0.504 nan 8.290 nan 0.000 0.560 160 H N -1.118 117.934 119.070 -0.031 0.000 2.551 160 H HA 0.240 4.796 4.556 0.000 0.000 0.266 160 H C 0.811 176.059 175.328 -0.133 0.000 0.977 160 H CA -0.304 55.739 56.048 -0.008 0.000 1.163 160 H CB 0.402 30.251 29.762 0.144 0.000 1.381 160 H HN 0.118 nan 8.280 nan 0.000 0.581 161 V N 2.281 122.063 119.914 -0.219 0.000 2.529 161 V HA 0.051 4.171 4.120 0.000 0.000 0.292 161 V C 0.457 176.480 176.094 -0.117 0.000 1.028 161 V CA 0.328 62.443 62.300 -0.309 0.000 1.074 161 V CB 0.497 32.101 31.823 -0.365 0.000 0.958 161 V HN 0.340 nan 8.190 nan 0.000 0.481 162 R N 3.063 123.519 120.500 -0.074 0.000 2.534 162 R HA 0.588 4.928 4.340 0.000 0.000 0.301 162 R C 0.336 176.617 176.300 -0.031 0.000 0.961 162 R CA -0.478 55.603 56.100 -0.032 0.000 0.871 162 R CB 2.016 32.315 30.300 -0.001 0.000 1.170 162 R HN 0.874 nan 8.270 nan 0.000 0.446 163 G N 1.229 110.015 108.800 -0.024 0.000 2.503 163 G HA2 0.061 4.021 3.960 0.000 0.000 0.257 163 G HA3 0.061 4.021 3.960 0.000 0.000 0.257 163 G C 0.014 174.903 174.900 -0.017 0.000 1.214 163 G CA -0.264 44.823 45.100 -0.021 0.000 0.839 163 G HN 0.817 nan 8.290 nan 0.000 0.559 164 N N -0.984 117.705 118.700 -0.019 0.000 2.725 164 N HA -0.176 4.564 4.740 0.000 0.000 0.249 164 N C 0.182 175.681 175.510 -0.018 0.000 1.103 164 N CA 1.365 54.404 53.050 -0.018 0.000 0.707 164 N CB -0.773 37.706 38.487 -0.014 0.000 1.043 164 N HN 0.822 nan 8.380 nan 0.000 0.553 165 Q N 0.841 120.628 119.800 -0.021 0.000 2.430 165 Q HA 0.205 4.545 4.340 0.000 0.000 0.245 165 Q C -0.317 175.665 176.000 -0.031 0.000 1.021 165 Q CA -0.409 55.383 55.803 -0.019 0.000 0.867 165 Q CB 0.388 29.121 28.738 -0.010 0.000 1.210 165 Q HN 0.107 nan 8.270 nan 0.000 0.487 166 K N 2.173 122.555 120.400 -0.031 0.000 3.156 166 K HA -0.235 4.085 4.320 0.000 0.000 0.266 166 K C -0.303 176.268 176.600 -0.048 0.000 0.966 166 K CA 0.478 56.742 56.287 -0.040 0.000 0.719 166 K CB -0.785 31.687 32.500 -0.046 0.000 1.333 166 K HN 0.647 nan 8.250 nan 0.000 0.468 178 S N 0.849 116.554 115.700 0.008 0.000 2.608 178 S HA 0.741 5.211 4.470 0.000 0.000 0.285 178 S C -3.000 171.603 174.600 0.004 0.000 1.108 178 S CA -0.286 57.918 58.200 0.006 0.000 0.858 178 S CB 1.168 64.374 63.200 0.010 0.000 1.077 178 S HN 1.059 nan 8.310 nan 0.000 0.450 179 P HA 0.475 nan 4.420 nan 0.000 0.275 179 P C -2.786 174.513 177.300 -0.000 0.000 1.266 179 P CA -1.083 62.016 63.100 -0.002 0.000 0.793 179 P CB -0.835 30.861 31.700 -0.007 0.000 1.074 180 P HA 0.078 nan 4.420 nan 0.000 0.267 180 P C -0.188 177.109 177.300 -0.005 0.000 1.200 180 P CA 0.273 63.372 63.100 -0.000 0.000 0.772 180 P CB 0.472 32.169 31.700 -0.003 0.000 0.855 181 L N 2.734 123.956 121.223 -0.002 0.000 2.598 181 L HA 0.214 4.554 4.340 0.000 0.000 0.241 181 L C 0.933 177.793 176.870 -0.016 0.000 1.244 181 L CA -0.023 54.813 54.840 -0.008 0.000 1.198 181 L CB -0.577 41.484 42.059 0.003 0.000 1.448 181 L HN 0.522 nan 8.230 nan 0.000 0.406 182 T N -2.879 111.663 114.554 -0.020 0.000 2.865 182 T HA 0.572 4.922 4.350 0.000 0.000 0.294 182 T C -0.389 174.296 174.700 -0.025 0.000 1.119 182 T CA -0.727 61.358 62.100 -0.025 0.000 1.007 182 T CB 2.333 71.187 68.868 -0.022 0.000 1.225 182 T HN -0.175 nan 8.240 nan 0.000 0.515 183 V N 2.663 122.562 119.914 -0.025 0.000 2.318 183 V HA 0.368 4.488 4.120 0.000 0.000 0.271 183 V C 1.497 177.578 176.094 -0.021 0.000 1.030 183 V CA 0.052 62.340 62.300 -0.021 0.000 0.844 183 V CB 0.369 32.184 31.823 -0.013 0.000 1.015 183 V HN 1.224 nan 8.190 nan 0.000 0.460 184 T N 0.379 114.921 114.554 -0.019 0.000 3.022 184 T HA 0.260 4.610 4.350 0.000 0.000 0.250 184 T C 0.456 175.146 174.700 -0.015 0.000 1.060 184 T CA -0.088 62.002 62.100 -0.017 0.000 1.013 184 T CB 0.438 69.297 68.868 -0.015 0.000 0.982 184 T HN 0.504 nan 8.240 nan 0.000 0.508 185 E N 1.569 121.759 120.200 -0.016 0.000 2.235 185 E HA 0.649 4.999 4.350 0.000 0.000 0.265 185 E C -0.723 175.867 176.600 -0.016 0.000 0.940 185 E CA -0.569 55.823 56.400 -0.013 0.000 0.819 185 E CB 2.115 31.810 29.700 -0.009 0.000 1.206 185 E HN 0.158 nan 8.360 nan 0.000 0.409 186 S N -0.345 115.346 115.700 -0.016 0.000 2.713 186 S HA 0.661 5.131 4.470 0.000 0.000 0.283 186 S C 0.660 175.250 174.600 -0.017 0.000 1.161 186 S CA -0.019 58.166 58.200 -0.025 0.000 0.999 186 S CB 1.241 64.427 63.200 -0.024 0.000 1.039 186 S HN 0.806 nan 8.310 nan 0.000 0.548 187 G N 1.778 110.558 108.800 -0.035 0.000 2.614 187 G HA2 -0.327 3.633 3.960 0.000 0.000 0.303 187 G HA3 -0.327 3.633 3.960 0.000 0.000 0.303 187 G C 0.270 175.189 174.900 0.032 0.000 1.270 187 G CA 0.825 45.911 45.100 -0.024 0.000 0.988 187 G HN 0.663 nan 8.290 nan 0.000 0.551 188 D N 0.600 121.032 120.400 0.052 0.000 2.123 188 D HA 0.089 4.729 4.640 0.000 0.000 0.196 188 D C 2.821 179.216 176.300 0.159 0.000 0.992 188 D CA 2.505 56.587 54.000 0.137 0.000 0.833 188 D CB -0.837 40.020 40.800 0.095 0.000 0.954 188 D HN 0.822 nan 8.370 nan 0.000 0.455 189 A N 0.578 123.442 122.820 0.073 0.000 1.908 189 A HA -0.063 4.257 4.320 0.000 0.000 0.218 189 A C 2.385 179.985 177.584 0.026 0.000 1.181 189 A CA 2.200 54.260 52.037 0.038 0.000 0.627 189 A CB -1.130 17.879 19.000 0.015 0.000 0.818 189 A HN 0.321 nan 8.150 nan 0.000 0.445 190 G N -1.473 107.346 108.800 0.031 0.000 2.422 190 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 190 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 190 G C 1.412 176.343 174.900 0.052 0.000 1.140 190 G CA 1.057 46.166 45.100 0.014 0.000 0.775 190 G HN 0.536 nan 8.290 nan 0.000 0.545 191 F N 1.517 121.453 119.950 -0.023 0.000 2.102 191 F HA 0.004 4.531 4.527 0.000 0.000 0.298 191 F C 2.310 178.140 175.800 0.050 0.000 1.105 191 F CA 1.139 59.165 58.000 0.042 0.000 1.239 191 F CB -0.357 38.674 39.000 0.052 0.000 0.991 191 F HN 0.056 nan 8.300 nan 0.000 0.474 192 L N 0.095 121.134 121.223 -0.306 0.000 2.083 192 L HA -0.250 4.090 4.340 0.000 0.000 0.209 192 L C 2.582 179.298 176.870 -0.256 0.000 1.083 192 L CA 1.608 56.221 54.840 -0.377 0.000 0.752 192 L CB -0.927 41.047 42.059 -0.143 0.000 0.899 192 L HN 0.262 nan 8.230 nan 0.000 0.433 193 Q N -0.219 119.496 119.800 -0.142 0.000 2.084 193 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 193 Q C 2.486 178.426 176.000 -0.101 0.000 0.978 193 Q CA 1.597 57.342 55.803 -0.096 0.000 0.844 193 Q CB -0.316 28.390 28.738 -0.052 0.000 0.898 193 Q HN 0.569 nan 8.270 nan 0.000 0.426 194 A N 1.063 123.834 122.820 -0.082 0.000 1.908 194 A HA -0.177 4.143 4.320 0.000 0.000 0.218 194 A C 2.081 179.610 177.584 -0.092 0.000 1.181 194 A CA 1.139 53.166 52.037 -0.018 0.000 0.627 194 A CB -0.722 18.381 19.000 0.172 0.000 0.818 194 A HN 0.301 nan 8.150 nan 0.000 0.445 195 L N -0.740 120.336 121.223 -0.246 0.000 2.083 195 L HA -0.170 4.170 4.340 0.000 0.000 0.209 195 L C 2.784 179.551 176.870 -0.171 0.000 1.083 195 L CA 1.786 56.474 54.840 -0.253 0.000 0.752 195 L CB -0.802 41.000 42.059 -0.428 0.000 0.899 195 L HN 0.389 nan 8.230 nan 0.000 0.433 196 T N 0.285 114.745 114.554 -0.157 0.000 2.746 196 T HA -0.161 4.189 4.350 0.000 0.000 0.267 196 T C 1.956 176.590 174.700 -0.109 0.000 1.039 196 T CA 1.153 63.183 62.100 -0.117 0.000 1.142 196 T CB -0.231 68.580 68.868 -0.095 0.000 0.866 196 T HN 0.210 nan 8.240 nan 0.000 0.444 197 L N 0.834 121.996 121.223 -0.101 0.000 2.042 197 L HA -0.096 4.244 4.340 0.000 0.000 0.210 197 L C 2.683 179.455 176.870 -0.162 0.000 1.076 197 L CA 0.968 55.747 54.840 -0.102 0.000 0.749 197 L CB -0.992 41.023 42.059 -0.073 0.000 0.893 197 L HN 0.154 nan 8.230 nan 0.000 0.432 198 V N -0.118 119.696 119.914 -0.166 0.000 2.332 198 V HA -0.295 3.825 4.120 0.000 0.000 0.248 198 V C 2.180 178.096 176.094 -0.295 0.000 1.055 198 V CA 1.934 64.076 62.300 -0.264 0.000 1.038 198 V CB -0.550 31.183 31.823 -0.150 0.000 0.651 198 V HN 0.424 nan 8.190 nan 0.000 0.450 199 D N 0.014 120.299 120.400 -0.191 0.000 2.117 199 D HA -0.126 4.514 4.640 0.000 0.000 0.197 199 D C 2.061 178.262 176.300 -0.165 0.000 0.987 199 D CA 1.339 55.245 54.000 -0.157 0.000 0.829 199 D CB -0.227 40.507 40.800 -0.109 0.000 0.961 199 D HN 0.413 nan 8.370 nan 0.000 0.460 200 I N 0.676 121.153 120.570 -0.155 0.000 2.208 200 I HA -0.254 3.916 4.170 0.000 0.000 0.245 200 I C 2.389 178.374 176.117 -0.221 0.000 1.097 200 I CA 0.771 61.993 61.300 -0.131 0.000 1.363 200 I CB -0.153 37.800 38.000 -0.079 0.000 1.051 200 I HN -0.023 nan 8.210 nan 0.000 0.413 201 I N -0.157 120.171 120.570 -0.402 0.000 2.142 201 I HA -0.268 3.902 4.170 0.000 0.000 0.240 201 I C 2.480 178.208 176.117 -0.648 0.000 1.078 201 I CA 1.332 62.155 61.300 -0.795 0.000 1.343 201 I CB -0.371 37.068 38.000 -0.936 0.000 1.046 201 I HN 0.018 nan 8.210 nan 0.000 0.405 202 V N 0.585 120.218 119.914 -0.468 0.000 2.379 202 V HA -0.252 3.868 4.120 0.000 0.000 0.245 202 V C 2.016 178.017 176.094 -0.155 0.000 1.044 202 V CA 1.837 63.978 62.300 -0.266 0.000 1.036 202 V CB -0.694 31.020 31.823 -0.182 0.000 0.664 202 V HN 0.372 nan 8.190 nan 0.000 0.453 203 D N -0.145 120.172 120.400 -0.138 0.000 2.149 203 D HA -0.193 4.447 4.640 0.000 0.000 0.198 203 D C 2.333 178.591 176.300 -0.069 0.000 0.990 203 D CA 1.275 55.232 54.000 -0.072 0.000 0.839 203 D CB -0.196 40.571 40.800 -0.056 0.000 0.948 203 D HN 0.520 nan 8.370 nan 0.000 0.460 204 Q N -0.228 119.507 119.800 -0.108 0.000 2.123 204 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 204 Q C 2.270 178.069 176.000 -0.336 0.000 0.966 204 Q CA 1.234 56.963 55.803 -0.125 0.000 0.845 204 Q CB -0.155 28.603 28.738 0.033 0.000 0.907 204 Q HN 0.295 nan 8.270 nan 0.000 0.439 205 G N 1.764 110.400 108.800 -0.274 0.000 2.404 205 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 205 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 205 G C 1.159 176.041 174.900 -0.029 0.000 1.189 205 G CA 1.116 46.096 45.100 -0.199 0.000 0.789 205 G HN 0.523 nan 8.290 nan 0.000 0.533 206 E N -1.221 118.980 120.200 0.001 0.000 2.514 206 E HA 0.438 4.788 4.350 0.000 0.000 0.215 206 E C 0.910 177.568 176.600 0.097 0.000 0.946 206 E CA 0.125 56.560 56.400 0.059 0.000 1.038 206 E CB 0.547 30.262 29.700 0.025 0.000 1.069 206 E HN 0.645 nan 8.360 nan 0.000 0.503 207 G N -0.012 108.821 108.800 0.055 0.000 2.663 207 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 207 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 207 G C -0.376 174.550 174.900 0.044 0.000 1.246 207 G CA -0.378 44.763 45.100 0.069 0.000 0.795 207 G HN 0.546 nan 8.290 nan 0.000 0.627 230 W N 3.214 124.505 121.300 -0.016 0.000 2.318 230 W HA 0.697 5.357 4.660 0.000 0.000 0.315 230 W C -3.060 173.453 176.519 -0.010 0.000 1.033 230 W CA -2.867 54.460 57.345 -0.030 0.000 1.275 230 W CB 1.053 30.467 29.460 -0.076 0.000 1.250 230 W HN 0.100 nan 8.180 nan 0.000 0.421 231 P HA 0.083 nan 4.420 nan 0.000 0.272 231 P C 0.984 178.174 177.300 -0.184 0.000 1.240 231 P CA 0.267 63.359 63.100 -0.014 0.000 0.791 231 P CB 0.956 32.687 31.700 0.051 0.000 0.978 232 H N -0.426 118.456 119.070 -0.314 0.000 2.353 232 H HA -0.169 4.387 4.556 0.000 0.000 0.300 232 H C 1.618 176.447 175.328 -0.832 0.000 1.090 232 H CA 0.801 56.411 56.048 -0.730 0.000 1.327 232 H CB -0.293 29.217 29.762 -0.419 0.000 1.383 232 H HN 0.371 nan 8.280 nan 0.000 0.508 233 F N 2.228 122.014 119.950 -0.274 0.000 2.069 233 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 233 F C 2.364 178.034 175.800 -0.217 0.000 1.113 233 F CA 1.666 59.571 58.000 -0.157 0.000 1.214 233 F CB -0.336 38.643 39.000 -0.035 0.000 0.978 233 F HN 0.008 nan 8.300 nan 0.000 0.474 234 Q N 0.181 119.811 119.800 -0.284 0.000 2.061 234 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 234 Q C 2.318 177.865 176.000 -0.755 0.000 0.984 234 Q CA 2.154 57.727 55.803 -0.382 0.000 0.846 234 Q CB -0.341 28.329 28.738 -0.113 0.000 0.902 234 Q HN 0.373 nan 8.270 nan 0.000 0.421 235 R N -0.612 119.163 120.500 -1.207 0.000 2.112 235 R HA -0.177 4.163 4.340 0.000 0.000 0.242 235 R C 1.989 177.981 176.300 -0.514 0.000 1.137 235 R CA 1.696 57.044 56.100 -1.253 0.000 0.944 235 R CB -0.399 29.235 30.300 -1.111 0.000 0.857 235 R HN 0.243 nan 8.270 nan 0.000 0.435 236 F N 0.395 120.071 119.950 -0.456 0.000 2.206 236 F HA -0.089 4.438 4.527 0.000 0.000 0.298 236 F C 2.062 177.666 175.800 -0.325 0.000 1.090 236 F CA 0.792 58.570 58.000 -0.371 0.000 1.323 236 F CB -0.965 37.824 39.000 -0.352 0.000 1.028 236 F HN 0.040 nan 8.300 nan 0.000 0.492 237 D N -0.299 119.942 120.400 -0.265 0.000 2.144 237 D HA -0.241 4.399 4.640 0.000 0.000 0.199 237 D C 2.172 178.466 176.300 -0.010 0.000 0.984 237 D CA 0.830 54.713 54.000 -0.194 0.000 0.834 237 D CB -0.335 40.227 40.800 -0.396 0.000 0.955 237 D HN 0.156 nan 8.370 nan 0.000 0.465 238 F N 0.746 120.609 119.950 -0.145 0.000 2.095 238 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 238 F C 1.990 177.771 175.800 -0.032 0.000 1.104 238 F CA 1.460 59.445 58.000 -0.024 0.000 1.232 238 F CB -0.268 38.734 39.000 0.003 0.000 0.987 238 F HN -0.016 nan 8.300 nan 0.000 0.475 239 I N 0.107 120.662 120.570 -0.025 0.000 2.226 239 I HA -0.290 3.880 4.170 0.000 0.000 0.245 239 I C 2.660 178.626 176.117 -0.251 0.000 1.100 239 I CA 1.466 62.614 61.300 -0.253 0.000 1.374 239 I CB -0.585 37.238 38.000 -0.294 0.000 1.057 239 I HN 0.098 nan 8.210 nan 0.000 0.413 240 R N 1.046 121.513 120.500 -0.055 0.000 2.127 240 R HA -0.121 4.219 4.340 0.000 0.000 0.238 240 R C 1.178 177.638 176.300 0.268 0.000 1.134 240 R CA 1.078 57.298 56.100 0.199 0.000 0.975 240 R CB 0.103 30.510 30.300 0.179 0.000 0.865 240 R HN 0.307 nan 8.270 nan 0.000 0.447 244 N N 0.557 119.356 118.700 0.167 0.000 2.623 244 N HA 0.207 4.947 4.740 0.000 0.000 0.256 244 N C -1.191 174.501 175.510 0.304 0.000 1.045 244 N CA -0.114 53.034 53.050 0.162 0.000 0.863 244 N CB 1.012 39.547 38.487 0.078 0.000 1.182 244 N HN 0.048 nan 8.380 nan 0.000 0.523 245 W N 2.915 124.182 121.300 -0.056 0.000 2.251 245 W HA 0.371 5.031 4.660 -0.000 0.000 0.329 245 W C -1.313 175.167 176.519 -0.064 0.000 1.234 245 W CA -1.563 55.746 57.345 -0.060 0.000 1.228 245 W CB -0.517 28.904 29.460 -0.066 0.000 1.135 245 W HN 0.320 nan 8.180 nan 0.000 0.576 246 P HA 0.237 nan 4.420 nan 0.000 0.274 246 P C 0.147 177.443 177.300 -0.006 0.000 1.246 246 P CA -0.323 62.789 63.100 0.020 0.000 0.795 246 P CB 0.599 32.279 31.700 -0.034 0.000 1.006 247 G N -0.042 108.718 108.800 -0.066 0.000 2.432 247 G HA2 0.442 4.402 3.960 0.000 0.000 0.239 247 G HA3 0.442 4.402 3.960 0.000 0.000 0.239 247 G C -0.090 174.684 174.900 -0.210 0.000 1.291 247 G CA -0.379 44.649 45.100 -0.120 0.000 0.863 247 G HN 0.524 nan 8.290 nan 0.000 0.560 248 V N 0.483 120.259 119.914 -0.230 0.000 2.864 248 V HA 0.664 4.784 4.120 0.000 0.000 0.314 248 V C -0.581 175.286 176.094 -0.377 0.000 1.073 248 V CA -1.814 60.282 62.300 -0.340 0.000 0.956 248 V CB 1.206 32.868 31.823 -0.269 0.000 1.023 248 V HN 0.591 nan 8.190 nan 0.000 0.435 249 Y N 1.018 121.129 120.300 -0.314 0.000 2.457 249 Y HA 0.455 5.005 4.550 0.000 0.000 0.341 249 Y C 1.226 177.031 175.900 -0.157 0.000 1.240 249 Y CA 0.834 58.818 58.100 -0.195 0.000 1.437 249 Y CB 0.682 39.068 38.460 -0.124 0.000 1.328 249 Y HN 0.871 nan 8.280 nan 0.000 0.588 250 T N 1.086 115.780 114.554 0.234 0.000 2.867 250 T HA 0.767 5.117 4.350 0.000 0.000 0.282 250 T C -0.156 174.774 174.700 0.384 0.000 1.000 250 T CA -0.232 62.007 62.100 0.231 0.000 1.042 250 T CB 0.495 69.443 68.868 0.134 0.000 0.973 250 T HN 0.920 nan 8.240 nan 0.000 0.465 251 G N 1.658 110.693 108.800 0.392 0.000 2.673 251 G HA2 0.576 4.536 3.960 0.000 0.000 0.292 251 G HA3 0.576 4.536 3.960 0.000 0.000 0.292 251 G C -1.050 173.925 174.900 0.126 0.000 1.450 251 G CA -0.331 44.925 45.100 0.260 0.000 0.837 251 G HN 1.025 nan 8.290 nan 0.000 0.505 252 V N -1.165 118.763 119.914 0.024 0.000 2.630 252 V HA 0.779 4.899 4.120 0.000 0.000 0.305 252 V C 1.329 177.383 176.094 -0.066 0.000 1.046 252 V CA 0.310 62.607 62.300 -0.005 0.000 0.934 252 V CB 1.166 32.986 31.823 -0.004 0.000 1.003 252 V HN 1.217 nan 8.190 nan 0.000 0.451 253 T N -1.671 112.852 114.554 -0.053 0.000 2.951 253 T HA 0.013 4.363 4.350 0.000 0.000 0.268 253 T C 0.453 175.107 174.700 -0.076 0.000 1.073 253 T CA 1.264 63.317 62.100 -0.079 0.000 1.134 253 T CB -0.291 68.554 68.868 -0.038 0.000 0.884 253 T HN 0.788 nan 8.240 nan 0.000 0.479 254 D N 3.225 123.594 120.400 -0.051 0.000 2.441 254 D HA 0.290 4.930 4.640 0.000 0.000 0.287 254 D C -2.517 173.758 176.300 -0.042 0.000 1.198 254 D CA -1.042 52.932 54.000 -0.044 0.000 0.894 254 D CB 1.699 42.483 40.800 -0.025 0.000 1.070 254 D HN 0.388 nan 8.370 nan 0.000 0.499 255 P HA 0.217 nan 4.420 nan 0.000 0.272 255 P C -2.698 174.580 177.300 -0.037 0.000 1.240 255 P CA -1.228 61.844 63.100 -0.047 0.000 0.791 255 P CB -0.112 31.550 31.700 -0.064 0.000 0.978 256 P HA -0.001 nan 4.420 nan 0.000 0.264 256 P C 0.791 178.074 177.300 -0.028 0.000 1.193 256 P CA 0.330 63.415 63.100 -0.024 0.000 0.763 256 P CB 0.047 31.735 31.700 -0.019 0.000 0.810 257 A N 4.182 126.987 122.820 -0.024 0.000 1.986 257 A HA -0.100 4.220 4.320 0.000 0.000 0.220 257 A C 1.941 179.509 177.584 -0.027 0.000 1.171 257 A CA 2.019 54.040 52.037 -0.026 0.000 0.640 257 A CB -1.278 17.710 19.000 -0.020 0.000 0.811 257 A HN 0.625 nan 8.150 nan 0.000 0.451 258 G N -0.374 108.411 108.800 -0.024 0.000 3.434 258 G HA2 0.352 4.312 3.960 0.000 0.000 0.258 258 G HA3 0.352 4.312 3.960 0.000 0.000 0.258 258 G C 0.541 175.425 174.900 -0.026 0.000 1.128 258 G CA 0.651 45.737 45.100 -0.023 0.000 0.792 258 G HN 0.683 nan 8.290 nan 0.000 0.539 259 S N -0.122 115.559 115.700 -0.030 0.000 2.617 259 S HA 0.412 4.882 4.470 0.000 0.000 0.269 259 S C -1.445 173.131 174.600 -0.041 0.000 1.292 259 S CA -1.080 57.101 58.200 -0.032 0.000 1.010 259 S CB 2.348 65.528 63.200 -0.033 0.000 0.944 259 S HN -0.116 nan 8.310 nan 0.000 0.536 260 P HA -0.041 nan 4.420 nan 0.000 0.216 260 P C 1.654 178.915 177.300 -0.065 0.000 1.150 260 P CA 1.749 64.820 63.100 -0.048 0.000 0.843 260 P CB -0.401 31.275 31.700 -0.040 0.000 0.787 261 G N -0.273 108.487 108.800 -0.068 0.000 2.408 261 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 261 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 261 G C 1.637 176.472 174.900 -0.108 0.000 1.150 261 G CA 0.830 45.874 45.100 -0.093 0.000 0.776 261 G HN 0.315 nan 8.290 nan 0.000 0.542 262 A N 1.053 123.822 122.820 -0.085 0.000 1.902 262 A HA -0.032 4.288 4.320 0.000 0.000 0.217 262 A C 2.147 179.680 177.584 -0.086 0.000 1.181 262 A CA 1.885 53.872 52.037 -0.084 0.000 0.623 262 A CB -0.394 18.569 19.000 -0.061 0.000 0.818 262 A HN 0.450 nan 8.150 nan 0.000 0.443 263 E N -0.270 119.886 120.200 -0.074 0.000 2.150 263 E HA -0.072 4.278 4.350 0.000 0.000 0.193 263 E C 2.264 178.811 176.600 -0.088 0.000 0.985 263 E CA 0.753 57.111 56.400 -0.070 0.000 0.814 263 E CB -0.266 29.401 29.700 -0.055 0.000 0.752 263 E HN 0.635 nan 8.360 nan 0.000 0.466 264 A N 1.404 124.159 122.820 -0.108 0.000 1.877 264 A HA -0.263 4.057 4.320 0.000 0.000 0.216 264 A C 2.076 179.556 177.584 -0.174 0.000 1.186 264 A CA 1.384 53.339 52.037 -0.138 0.000 0.620 264 A CB -0.448 18.460 19.000 -0.153 0.000 0.822 264 A HN 0.166 nan 8.150 nan 0.000 0.443 265 Q N -0.605 119.083 119.800 -0.187 0.000 2.061 265 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 265 Q C 2.432 178.334 176.000 -0.163 0.000 0.984 265 Q CA 1.587 57.261 55.803 -0.214 0.000 0.846 265 Q CB -0.431 28.188 28.738 -0.197 0.000 0.902 265 Q HN 0.691 nan 8.270 nan 0.000 0.421 266 A N 1.354 124.106 122.820 -0.113 0.000 1.902 266 A HA -0.233 4.087 4.320 0.000 0.000 0.217 266 A C 2.043 179.586 177.584 -0.068 0.000 1.181 266 A CA 1.613 53.605 52.037 -0.075 0.000 0.623 266 A CB -0.577 18.390 19.000 -0.055 0.000 0.818 266 A HN 0.300 nan 8.150 nan 0.000 0.443 267 R N -0.675 119.776 120.500 -0.081 0.000 2.081 267 R HA -0.137 4.203 4.340 0.000 0.000 0.235 267 R C 2.024 178.280 176.300 -0.072 0.000 1.131 267 R CA 1.761 57.821 56.100 -0.068 0.000 0.960 267 R CB -0.445 29.809 30.300 -0.076 0.000 0.856 267 R HN 0.418 nan 8.270 nan 0.000 0.436 268 L N 1.249 122.393 121.223 -0.130 0.000 2.017 268 L HA -0.100 4.240 4.340 0.000 0.000 0.208 268 L C 2.057 178.885 176.870 -0.069 0.000 1.073 268 L CA 1.643 56.386 54.840 -0.161 0.000 0.745 268 L CB -0.406 41.441 42.059 -0.352 0.000 0.894 268 L HN 0.263 nan 8.230 nan 0.000 0.432 269 I N -0.227 120.298 120.570 -0.074 0.000 2.163 269 I HA -0.345 3.825 4.170 0.000 0.000 0.243 269 I C 2.619 178.799 176.117 0.106 0.000 1.085 269 I CA 1.400 62.722 61.300 0.037 0.000 1.347 269 I CB -0.757 37.245 38.000 0.003 0.000 1.044 269 I HN 0.391 nan 8.210 nan 0.000 0.408 270 A N 0.511 123.362 122.820 0.051 0.000 1.858 270 A HA -0.242 4.078 4.320 0.000 0.000 0.216 270 A C 1.993 179.626 177.584 0.081 0.000 1.190 270 A CA 2.176 54.246 52.037 0.054 0.000 0.617 270 A CB -0.677 18.336 19.000 0.021 0.000 0.827 270 A HN 0.350 nan 8.150 nan 0.000 0.443 271 D N -1.251 119.195 120.400 0.078 0.000 2.144 271 D HA -0.113 4.527 4.640 0.000 0.000 0.199 271 D C 1.587 178.003 176.300 0.193 0.000 0.984 271 D CA 1.027 55.084 54.000 0.096 0.000 0.834 271 D CB -0.418 40.410 40.800 0.047 0.000 0.955 271 D HN 0.419 nan 8.370 nan 0.000 0.465 272 F N 1.707 121.710 119.950 0.088 0.000 2.134 272 F HA -0.131 4.396 4.527 0.000 0.000 0.299 272 F C 2.227 178.146 175.800 0.198 0.000 1.097 272 F CA 1.289 59.402 58.000 0.187 0.000 1.264 272 F CB -0.418 38.717 39.000 0.225 0.000 1.001 272 F HN -0.064 nan 8.300 nan 0.000 0.479 273 A N 0.190 123.086 122.820 0.126 0.000 1.883 273 A HA -0.117 4.203 4.320 0.000 0.000 0.217 273 A C 2.535 180.102 177.584 -0.028 0.000 1.186 273 A CA 1.894 53.941 52.037 0.018 0.000 0.624 273 A CB -1.804 17.233 19.000 0.063 0.000 0.822 273 A HN 0.491 nan 8.150 nan 0.000 0.444 274 G N -1.564 107.255 108.800 0.031 0.000 2.422 274 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 274 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 274 G C 1.457 176.380 174.900 0.037 0.000 1.146 274 G CA 1.168 46.287 45.100 0.031 0.000 0.769 274 G HN 0.492 nan 8.290 nan 0.000 0.547 275 F N 1.272 121.162 119.950 -0.099 0.000 2.146 275 F HA 0.101 4.628 4.527 0.000 0.000 0.298 275 F C 2.425 178.112 175.800 -0.187 0.000 1.096 275 F CA 0.898 58.834 58.000 -0.106 0.000 1.275 275 F CB -0.186 38.765 39.000 -0.082 0.000 1.008 275 F HN 0.028 nan 8.300 nan 0.000 0.480 276 L N -0.141 120.843 121.223 -0.399 0.000 2.046 276 L HA -0.231 4.110 4.340 0.000 0.000 0.208 276 L C 2.172 178.828 176.870 -0.356 0.000 1.077 276 L CA 1.473 56.037 54.840 -0.461 0.000 0.747 276 L CB -0.978 40.847 42.059 -0.390 0.000 0.896 276 L HN 0.082 nan 8.230 nan 0.000 0.432 277 D N 0.488 120.749 120.400 -0.231 0.000 2.123 277 D HA -0.191 4.449 4.640 0.000 0.000 0.196 277 D C 2.241 178.411 176.300 -0.216 0.000 0.992 277 D CA 1.352 55.246 54.000 -0.176 0.000 0.833 277 D CB -0.153 40.588 40.800 -0.099 0.000 0.954 277 D HN 0.316 nan 8.370 nan 0.000 0.455 278 I N 0.507 120.939 120.570 -0.230 0.000 2.142 278 I HA -0.259 3.911 4.170 0.000 0.000 0.240 278 I C 2.451 178.346 176.117 -0.371 0.000 1.078 278 I CA 0.798 61.969 61.300 -0.215 0.000 1.343 278 I CB -0.169 37.779 38.000 -0.086 0.000 1.046 278 I HN -0.024 nan 8.210 nan 0.000 0.405 279 L N 0.310 121.181 121.223 -0.588 0.000 2.083 279 L HA -0.232 4.108 4.340 0.000 0.000 0.209 279 L C 2.292 178.651 176.870 -0.852 0.000 1.083 279 L CA 1.141 55.478 54.840 -0.839 0.000 0.752 279 L CB -0.827 40.596 42.059 -1.060 0.000 0.899 279 L HN 0.325 nan 8.230 nan 0.000 0.433 280 N N 0.451 118.824 118.700 -0.545 0.000 2.104 280 N HA -0.096 4.644 4.740 0.000 0.000 0.190 280 N C 1.132 176.512 175.510 -0.217 0.000 1.024 280 N CA 1.132 53.986 53.050 -0.327 0.000 0.853 280 N CB -0.591 37.774 38.487 -0.203 0.000 1.008 280 N HN 0.338 nan 8.380 nan 0.000 0.424 284 S N -0.359 115.363 115.700 0.037 0.000 2.568 284 S HA 0.472 4.942 4.470 0.000 0.000 0.232 284 S C 1.577 176.153 174.600 -0.039 0.000 0.975 284 S CA 0.717 58.896 58.200 -0.035 0.000 0.949 284 S CB 0.292 63.459 63.200 -0.056 0.000 0.829 284 S HN 0.673 nan 8.310 nan 0.000 0.479 285 G N 1.143 109.926 108.800 -0.029 0.000 2.176 285 G HA2 -0.165 3.795 3.960 0.000 0.000 0.232 285 G HA3 -0.165 3.795 3.960 0.000 0.000 0.232 285 G C 0.350 175.224 174.900 -0.043 0.000 0.986 285 G CA -0.345 44.734 45.100 -0.036 0.000 0.643 285 G HN 0.771 nan 8.290 nan 0.000 0.522 286 G N 0.186 108.953 108.800 -0.054 0.000 2.569 286 G HA2 0.638 4.598 3.960 0.000 0.000 0.249 286 G HA3 0.638 4.598 3.960 0.000 0.000 0.249 286 G C 0.837 175.691 174.900 -0.076 0.000 1.216 286 G CA 0.467 45.528 45.100 -0.064 0.000 0.845 286 G HN 1.221 nan 8.290 nan 0.000 0.568 287 G N -0.709 108.051 108.800 -0.068 0.000 2.527 287 G HA2 0.568 4.528 3.960 0.000 0.000 0.248 287 G HA3 0.568 4.528 3.960 0.000 0.000 0.248 287 G C 0.507 175.340 174.900 -0.112 0.000 1.231 287 G CA 0.286 45.340 45.100 -0.076 0.000 0.838 287 G HN 1.123 nan 8.290 nan 0.000 0.570 288 A N 3.203 125.937 122.820 -0.144 0.000 2.522 288 A HA 0.471 4.791 4.320 0.000 0.000 0.256 288 A C -1.092 176.454 177.584 -0.063 0.000 1.086 288 A CA -0.748 51.169 52.037 -0.200 0.000 0.763 288 A CB -0.230 18.625 19.000 -0.242 0.000 1.024 288 A HN 0.616 nan 8.150 nan 0.000 0.502 289 P HA 0.285 nan 4.420 nan 0.000 0.276 289 P C -2.208 175.145 177.300 0.088 0.000 1.252 289 P CA -1.437 61.681 63.100 0.031 0.000 0.802 289 P CB 0.115 31.835 31.700 0.034 0.000 1.035 290 P HA -0.123 nan 4.420 nan 0.000 0.218 290 P C 1.366 178.728 177.300 0.103 0.000 1.148 290 P CA 1.613 64.761 63.100 0.080 0.000 0.822 290 P CB -0.503 31.227 31.700 0.049 0.000 0.784 291 A N -1.742 121.139 122.820 0.101 0.000 2.234 291 A HA -0.197 4.123 4.320 0.000 0.000 0.216 291 A C 1.874 179.566 177.584 0.180 0.000 1.167 291 A CA 0.974 53.078 52.037 0.112 0.000 0.698 291 A CB -1.628 17.427 19.000 0.091 0.000 0.779 291 A HN 0.147 nan 8.150 nan 0.000 0.475 292 F N 0.638 120.622 119.950 0.056 0.000 2.053 292 F HA 0.120 4.647 4.527 0.000 0.000 0.292 292 F C 2.335 178.205 175.800 0.117 0.000 1.125 292 F CA 1.609 59.668 58.000 0.098 0.000 1.193 292 F CB -0.931 38.105 39.000 0.059 0.000 0.996 292 F HN 0.188 nan 8.300 nan 0.000 0.470 293 G N -0.121 108.634 108.800 -0.075 0.000 2.448 293 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 293 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 293 G C 1.630 176.464 174.900 -0.110 0.000 1.127 293 G CA 1.225 46.226 45.100 -0.165 0.000 0.766 293 G HN 0.366 nan 8.290 nan 0.000 0.552 294 V N 0.756 120.649 119.914 -0.035 0.000 2.255 294 V HA 0.051 4.171 4.120 0.000 0.000 0.243 294 V C 2.436 178.509 176.094 -0.035 0.000 1.038 294 V CA 1.817 64.106 62.300 -0.019 0.000 1.008 294 V CB -1.328 30.504 31.823 0.015 0.000 0.645 294 V HN 0.723 nan 8.190 nan 0.000 0.449 298 K N 0.476 120.817 120.400 -0.098 0.000 2.103 298 K HA -0.024 4.296 4.320 0.000 0.000 0.207 298 K C 1.676 178.204 176.600 -0.119 0.000 1.048 298 K CA 1.637 57.869 56.287 -0.092 0.000 0.930 298 K CB -0.257 32.199 32.500 -0.073 0.000 0.716 298 K HN 0.561 nan 8.250 nan 0.000 0.444 299 L N -0.304 120.832 121.223 -0.145 0.000 2.046 299 L HA -0.144 4.196 4.340 0.000 0.000 0.208 299 L C 2.481 179.249 176.870 -0.171 0.000 1.077 299 L CA 1.446 56.207 54.840 -0.132 0.000 0.747 299 L CB -0.643 41.324 42.059 -0.154 0.000 0.896 299 L HN 0.382 nan 8.230 nan 0.000 0.432 300 G N -0.684 108.013 108.800 -0.172 0.000 2.402 300 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 300 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 300 G C 1.564 176.123 174.900 -0.570 0.000 1.162 300 G CA 0.655 45.524 45.100 -0.385 0.000 0.777 300 G HN 0.487 nan 8.290 nan 0.000 0.539 301 G N 0.893 109.528 108.800 -0.275 0.000 2.440 301 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 301 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 301 G C 1.452 176.214 174.900 -0.230 0.000 1.154 301 G CA 1.315 46.285 45.100 -0.216 0.000 0.767 301 G HN 0.323 nan 8.290 nan 0.000 0.552 302 D N 0.659 120.929 120.400 -0.216 0.000 2.117 302 D HA -0.079 4.561 4.640 0.000 0.000 0.197 302 D C 2.546 178.684 176.300 -0.270 0.000 0.987 302 D CA 0.569 54.443 54.000 -0.209 0.000 0.829 302 D CB -0.189 40.505 40.800 -0.176 0.000 0.961 302 D HN 0.401 nan 8.370 nan 0.000 0.460 303 I N 0.270 120.643 120.570 -0.328 0.000 2.202 303 I HA -0.213 3.957 4.170 0.000 0.000 0.242 303 I C 2.323 178.298 176.117 -0.236 0.000 1.091 303 I CA 0.440 61.552 61.300 -0.313 0.000 1.368 303 I CB -0.153 37.712 38.000 -0.226 0.000 1.058 303 I HN -0.005 nan 8.210 nan 0.000 0.410 304 L N 0.377 121.394 121.223 -0.343 0.000 2.083 304 L HA -0.209 4.131 4.340 0.000 0.000 0.209 304 L C 2.632 179.417 176.870 -0.141 0.000 1.083 304 L CA 2.034 56.800 54.840 -0.124 0.000 0.752 304 L CB -0.711 41.263 42.059 -0.143 0.000 0.899 304 L HN 0.225 nan 8.230 nan 0.000 0.433 305 S N -1.773 113.818 115.700 -0.181 0.000 2.383 305 S HA -0.199 4.271 4.470 0.000 0.000 0.227 305 S C 2.202 176.694 174.600 -0.179 0.000 1.026 305 S CA 1.287 59.389 58.200 -0.163 0.000 0.981 305 S CB -0.733 62.381 63.200 -0.144 0.000 0.818 305 S HN 0.671 nan 8.310 nan 0.000 0.472 306 C N 0.392 119.554 119.300 -0.231 0.000 2.413 306 C HA -0.089 4.371 4.460 0.000 0.000 0.277 306 C C 2.206 177.047 174.990 -0.249 0.000 1.228 306 C CA 0.928 59.769 59.018 -0.294 0.000 1.731 306 C CB -1.990 25.477 27.740 -0.456 0.000 2.042 306 C HN 0.839 nan 8.230 nan 0.000 0.468 307 W N 0.869 122.023 121.300 -0.243 0.000 2.335 307 W HA -0.158 4.502 4.660 0.000 0.000 0.311 307 W C 2.636 178.882 176.519 -0.455 0.000 1.213 307 W CA 1.067 58.239 57.345 -0.289 0.000 1.274 307 W CB -0.331 28.946 29.460 -0.306 0.000 1.148 307 W HN 0.320 nan 8.180 nan 0.000 0.498 308 K N 0.110 120.294 120.400 -0.360 0.000 2.152 308 K HA -0.161 4.159 4.320 0.000 0.000 0.206 308 K C 1.536 178.078 176.600 -0.096 0.000 1.048 308 K CA 1.111 57.196 56.287 -0.337 0.000 0.933 308 K CB -0.527 31.816 32.500 -0.262 0.000 0.721 308 K HN 0.252 nan 8.250 nan 0.000 0.447 309 L N -0.263 120.910 121.223 -0.084 0.000 2.591 309 L HA 0.106 4.446 4.340 0.000 0.000 0.228 309 L C 0.908 177.766 176.870 -0.020 0.000 1.133 309 L CA 0.191 55.000 54.840 -0.050 0.000 0.880 309 L CB 0.080 42.094 42.059 -0.076 0.000 1.033 309 L HN 0.387 nan 8.230 nan 0.000 0.450 310 G N 0.354 109.169 108.800 0.025 0.000 2.147 310 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 310 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 310 G C 0.137 175.031 174.900 -0.009 0.000 1.005 310 G CA 0.090 45.230 45.100 0.066 0.000 0.713 310 G HN 0.501 nan 8.290 nan 0.000 0.515 311 A N -0.258 122.493 122.820 -0.115 0.000 2.318 311 A HA 0.805 5.125 4.320 0.000 0.000 0.317 311 A C 0.304 177.581 177.584 -0.511 0.000 1.159 311 A CA -0.294 51.604 52.037 -0.232 0.000 0.799 311 A CB 1.781 20.645 19.000 -0.226 0.000 1.194 311 A HN 1.206 nan 8.150 nan 0.000 0.479 312 V N 4.200 123.782 119.914 -0.553 0.000 2.585 312 V HA 0.117 4.237 4.120 0.000 0.000 0.296 312 V C -1.982 173.659 176.094 -0.756 0.000 1.035 312 V CA -0.810 60.936 62.300 -0.923 0.000 1.084 312 V CB 0.444 31.971 31.823 -0.494 0.000 0.953 312 V HN 0.767 nan 8.190 nan 0.000 0.483 313 P HA 0.055 nan 4.420 nan 0.000 0.263 313 P C -0.368 176.616 177.300 -0.527 0.000 1.175 313 P CA 0.455 63.145 63.100 -0.683 0.000 0.761 313 P CB 0.372 31.724 31.700 -0.579 0.000 0.794 314 R N 2.644 122.777 120.500 -0.611 0.000 2.725 314 R HA 0.378 4.718 4.340 0.000 0.000 0.277 314 R C -0.525 175.425 176.300 -0.583 0.000 0.987 314 R CA -0.482 55.387 56.100 -0.386 0.000 0.901 314 R CB 0.972 31.146 30.300 -0.211 0.000 1.207 314 R HN 0.386 nan 8.270 nan 0.000 0.463 315 Y N 0.232 120.452 120.300 -0.133 0.000 2.527 315 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 315 Y C 0.336 176.277 175.900 0.068 0.000 1.138 315 Y CA 0.026 58.033 58.100 -0.154 0.000 1.228 315 Y CB 1.266 39.470 38.460 -0.427 0.000 1.252 315 Y HN 0.646 nan 8.280 nan 0.000 0.531 316 S N 0.000 115.804 115.700 0.173 0.000 2.498 316 S HA 0.000 4.470 4.470 0.000 0.000 0.327 316 S CA 0.000 58.295 58.200 0.158 0.000 1.107 316 S CB 0.000 63.311 63.200 0.185 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517