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 1qq7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKAVVFXAY GTLFDVQSVA DATERAYPGR GEYITQVWRQ KQLEYSWLRA DATA SEQUENCE LMGRYADFWS VTREALAYTL GTLGLEPDES FLADMAQAYN RLTPYPDAAQ DATA SEQUENCE CLAELAPLKR AILSNGAPDM LQALVANAGL TDSFDAVISV DAKRVFKPHP DATA SEQUENCE DSYALVEEVL GVTPAEVLFV SSNGFDVGGA KNFGFSVARV ARLSQEALAR DATA SEQUENCE ELVSGTIAPL TMFKALRMRE ETYAEAPDFV VPALGDLPRL VRGMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 I N 3.150 123.738 120.570 0.029 0.000 2.581 2 I HA 0.140 4.318 4.170 0.013 0.000 0.285 2 I C 0.672 176.798 176.117 0.015 0.000 1.129 2 I CA 0.538 61.852 61.300 0.023 0.000 1.397 2 I CB 0.413 38.422 38.000 0.016 0.000 1.399 2 I HN 0.851 nan 8.210 nan 0.000 0.537 3 K N 4.353 124.763 120.400 0.017 0.000 2.367 3 K HA 0.404 4.732 4.320 0.013 0.000 0.195 3 K C 0.252 176.861 176.600 0.015 0.000 1.060 3 K CA 0.152 56.450 56.287 0.017 0.000 1.022 3 K CB 0.969 33.484 32.500 0.025 0.000 0.894 3 K HN 0.674 nan 8.250 nan 0.000 0.540 4 A N 0.967 123.789 122.820 0.004 0.000 2.520 4 A HA 0.528 4.856 4.320 0.013 0.000 0.298 4 A C -1.185 176.380 177.584 -0.030 0.000 1.051 4 A CA -0.598 51.441 52.037 0.003 0.000 0.690 4 A CB 1.685 20.688 19.000 0.005 0.000 1.281 4 A HN -0.081 nan 8.150 nan 0.000 0.402 5 V N 2.423 122.332 119.914 -0.007 0.000 2.347 5 V HA 0.456 4.584 4.120 0.013 0.000 0.280 5 V C -0.331 175.722 176.094 -0.070 0.000 1.021 5 V CA -0.493 61.751 62.300 -0.093 0.000 0.847 5 V CB 1.234 33.025 31.823 -0.053 0.000 0.990 5 V HN 0.644 nan 8.190 nan 0.000 0.444 6 V N 6.048 125.816 119.914 -0.243 0.000 2.398 6 V HA 0.545 4.672 4.120 0.013 0.000 0.286 6 V C -0.334 175.435 176.094 -0.543 0.000 1.026 6 V CA -0.352 61.834 62.300 -0.190 0.000 0.868 6 V CB 1.278 33.042 31.823 -0.098 0.000 0.982 6 V HN 0.626 nan 8.190 nan 0.000 0.443 10 Y N 1.777 122.256 120.300 0.298 0.000 2.650 10 Y HA 0.375 4.933 4.550 0.013 0.000 0.342 10 Y C 1.708 177.779 175.900 0.284 0.000 1.110 10 Y CA 1.564 59.852 58.100 0.312 0.000 1.438 10 Y CB 0.154 38.803 38.460 0.315 0.000 1.181 10 Y HN 1.354 nan 8.280 nan 0.000 0.526 11 G N 1.876 110.929 108.800 0.421 0.000 2.258 11 G HA2 -0.324 3.644 3.960 0.013 0.000 0.233 11 G HA3 -0.324 3.644 3.960 0.013 0.000 0.233 11 G C 0.988 176.076 174.900 0.312 0.000 1.006 11 G CA 0.586 45.905 45.100 0.365 0.000 0.620 11 G HN 0.585 nan 8.290 nan 0.000 0.511 12 T N 0.199 114.896 114.554 0.240 0.000 3.053 12 T HA 0.340 4.698 4.350 0.013 0.000 0.236 12 T C 2.323 177.077 174.700 0.090 0.000 0.996 12 T CA 1.134 63.301 62.100 0.112 0.000 1.185 12 T CB -0.007 68.915 68.868 0.091 0.000 0.892 12 T HN 0.167 nan 8.240 nan 0.000 0.432 13 L N -0.602 120.619 121.223 -0.003 0.000 2.354 13 L HA 0.346 4.694 4.340 0.013 0.000 0.212 13 L C -0.380 176.157 176.870 -0.554 0.000 1.091 13 L CA 0.496 55.120 54.840 -0.359 0.000 0.828 13 L CB 0.205 41.813 42.059 -0.752 0.000 0.973 13 L HN 0.160 nan 8.230 nan 0.000 0.461 14 F N -0.974 119.072 119.950 0.161 0.000 2.520 14 F HA 0.294 4.828 4.527 0.012 0.000 0.322 14 F C 0.042 175.812 175.800 -0.051 0.000 1.103 14 F CA -1.442 56.553 58.000 -0.007 0.000 0.926 14 F CB 0.986 39.962 39.000 -0.040 0.000 1.154 14 F HN -0.272 nan 8.300 nan 0.000 0.453 15 D N 2.109 122.377 120.400 -0.220 0.000 2.365 15 D HA 0.148 4.796 4.640 0.013 0.000 0.237 15 D C 1.006 177.238 176.300 -0.113 0.000 1.190 15 D CA -0.052 53.757 54.000 -0.318 0.000 0.867 15 D CB 1.470 41.907 40.800 -0.605 0.000 1.050 15 D HN 0.413 nan 8.370 nan 0.000 0.491 16 V N 2.093 122.002 119.914 -0.009 0.000 3.305 16 V HA -0.085 4.043 4.120 0.013 0.000 0.269 16 V C 1.471 177.464 176.094 -0.169 0.000 1.157 16 V CA 0.838 63.066 62.300 -0.120 0.000 1.157 16 V CB -0.285 31.562 31.823 0.040 0.000 0.772 16 V HN 0.391 nan 8.190 nan 0.000 0.498 17 Q N 1.744 121.488 119.800 -0.094 0.000 2.432 17 Q HA 0.044 4.392 4.340 0.013 0.000 0.205 17 Q C 2.331 178.272 176.000 -0.097 0.000 0.945 17 Q CA 1.333 57.091 55.803 -0.075 0.000 0.924 17 Q CB 0.023 28.746 28.738 -0.025 0.000 1.016 17 Q HN 0.923 nan 8.270 nan 0.000 0.503 18 S N -0.057 115.560 115.700 -0.139 0.000 2.607 18 S HA -0.023 4.455 4.470 0.013 0.000 0.224 18 S C 1.646 176.177 174.600 -0.116 0.000 0.969 18 S CA 0.532 58.660 58.200 -0.120 0.000 0.927 18 S CB -0.531 62.590 63.200 -0.132 0.000 0.772 18 S HN 0.227 nan 8.310 nan 0.000 0.533 19 V N -2.080 117.745 119.914 -0.149 0.000 3.623 19 V HA 0.454 4.582 4.120 0.013 0.000 0.271 19 V C 2.267 178.374 176.094 0.022 0.000 1.248 19 V CA 0.382 62.632 62.300 -0.082 0.000 1.156 19 V CB -1.341 30.400 31.823 -0.137 0.000 0.870 19 V HN 0.437 nan 8.190 nan 0.000 0.453 20 A N 1.407 124.227 122.820 -0.001 0.000 1.873 20 A HA -0.242 4.086 4.320 0.013 0.000 0.218 20 A C 1.963 179.573 177.584 0.043 0.000 1.193 20 A CA 2.362 54.415 52.037 0.027 0.000 0.629 20 A CB -0.825 18.180 19.000 0.008 0.000 0.826 20 A HN 0.552 nan 8.150 nan 0.000 0.447 21 D N -0.053 120.363 120.400 0.027 0.000 2.144 21 D HA -0.057 4.591 4.640 0.013 0.000 0.199 21 D C 2.201 178.529 176.300 0.045 0.000 0.984 21 D CA 1.514 55.533 54.000 0.032 0.000 0.834 21 D CB -0.461 40.350 40.800 0.018 0.000 0.955 21 D HN 0.455 nan 8.370 nan 0.000 0.465 22 A N 0.776 123.626 122.820 0.051 0.000 1.898 22 A HA -0.148 4.180 4.320 0.013 0.000 0.216 22 A C 2.389 180.026 177.584 0.089 0.000 1.181 22 A CA 2.507 54.583 52.037 0.064 0.000 0.620 22 A CB -0.990 18.053 19.000 0.073 0.000 0.819 22 A HN 0.381 nan 8.150 nan 0.000 0.442 23 T N -2.249 112.378 114.554 0.122 0.000 2.867 23 T HA -0.117 4.241 4.350 0.013 0.000 0.268 23 T C 1.508 176.282 174.700 0.123 0.000 1.057 23 T CA 1.520 63.700 62.100 0.135 0.000 1.136 23 T CB -0.314 68.656 68.868 0.171 0.000 0.874 23 T HN 0.366 nan 8.240 nan 0.000 0.466 24 E N 0.897 121.159 120.200 0.103 0.000 2.501 24 E HA -0.067 4.291 4.350 0.013 0.000 0.203 24 E C 1.868 178.525 176.600 0.096 0.000 1.072 24 E CA 0.602 57.062 56.400 0.099 0.000 0.885 24 E CB -0.170 29.574 29.700 0.073 0.000 0.813 24 E HN 0.413 nan 8.360 nan 0.000 0.556 25 R N -1.103 119.456 120.500 0.099 0.000 2.142 25 R HA 0.380 4.728 4.340 0.013 0.000 0.204 25 R C 2.042 178.415 176.300 0.122 0.000 1.059 25 R CA 1.078 57.232 56.100 0.091 0.000 1.055 25 R CB -0.827 29.519 30.300 0.078 0.000 0.976 25 R HN 0.144 nan 8.270 nan 0.000 0.483 26 A N -0.362 122.558 122.820 0.168 0.000 1.948 26 A HA -0.166 4.162 4.320 0.013 0.000 0.220 26 A C 0.071 177.767 177.584 0.188 0.000 1.177 26 A CA 1.363 53.534 52.037 0.224 0.000 0.636 26 A CB -0.233 18.900 19.000 0.221 0.000 0.815 26 A HN 0.335 nan 8.150 nan 0.000 0.449 27 Y N -1.167 119.164 120.300 0.053 0.000 2.325 27 Y HA 0.395 4.952 4.550 0.011 0.000 0.336 27 Y C -3.011 172.909 175.900 0.034 0.000 1.130 27 Y CA -3.118 54.999 58.100 0.030 0.000 1.264 27 Y CB 1.209 39.686 38.460 0.028 0.000 1.128 27 Y HN -0.030 nan 8.280 nan 0.000 0.469 28 P HA 0.156 nan 4.420 nan 0.000 0.262 28 P C 0.728 178.145 177.300 0.195 0.000 1.182 28 P CA 2.604 65.767 63.100 0.105 0.000 0.761 28 P CB 0.655 32.360 31.700 0.008 0.000 0.795 29 G N 3.238 112.131 108.800 0.156 0.000 2.217 29 G HA2 -0.240 3.728 3.960 0.013 0.000 0.246 29 G HA3 -0.240 3.728 3.960 0.013 0.000 0.246 29 G C 0.855 175.839 174.900 0.140 0.000 0.990 29 G CA -0.305 44.880 45.100 0.141 0.000 0.627 29 G HN 0.502 nan 8.290 nan 0.000 0.522 30 R N 0.448 121.059 120.500 0.184 0.000 2.629 30 R HA 0.335 4.683 4.340 0.013 0.000 0.408 30 R C 2.047 178.436 176.300 0.148 0.000 1.057 30 R CA 0.591 56.759 56.100 0.113 0.000 1.119 30 R CB -0.041 30.201 30.300 -0.096 0.000 1.403 30 R HN 0.383 nan 8.270 nan 0.000 0.576 31 G N 1.058 109.938 108.800 0.133 0.000 2.422 31 G HA2 -0.295 3.672 3.960 0.013 0.000 0.218 31 G HA3 -0.295 3.672 3.960 0.013 0.000 0.218 31 G C 1.280 176.225 174.900 0.075 0.000 1.146 31 G CA 0.679 45.844 45.100 0.109 0.000 0.769 31 G HN 0.402 nan 8.290 nan 0.000 0.547 32 E N -0.685 119.555 120.200 0.068 0.000 2.077 32 E HA -0.208 4.150 4.350 0.013 0.000 0.193 32 E C 2.071 178.659 176.600 -0.021 0.000 0.989 32 E CA 0.919 57.334 56.400 0.025 0.000 0.800 32 E CB -0.346 29.381 29.700 0.045 0.000 0.746 32 E HN 0.497 nan 8.360 nan 0.000 0.452 33 Y N 1.370 121.630 120.300 -0.066 0.000 2.097 33 Y HA -0.218 4.341 4.550 0.014 0.000 0.282 33 Y C 1.998 177.835 175.900 -0.106 0.000 1.152 33 Y CA 2.058 60.102 58.100 -0.093 0.000 1.136 33 Y CB -0.341 38.077 38.460 -0.071 0.000 0.975 33 Y HN 0.035 nan 8.280 nan 0.000 0.498 34 I N -0.537 119.950 120.570 -0.139 0.000 2.226 34 I HA -0.353 3.825 4.170 0.013 0.000 0.245 34 I C 2.255 178.326 176.117 -0.077 0.000 1.100 34 I CA 1.874 63.076 61.300 -0.162 0.000 1.374 34 I CB -0.812 37.203 38.000 0.024 0.000 1.057 34 I HN 0.245 nan 8.210 nan 0.000 0.413 35 T N 0.294 114.835 114.554 -0.022 0.000 2.699 35 T HA -0.208 4.150 4.350 0.013 0.000 0.268 35 T C 1.904 176.521 174.700 -0.137 0.000 1.036 35 T CA 1.283 63.394 62.100 0.017 0.000 1.147 35 T CB -0.164 68.689 68.868 -0.025 0.000 0.862 35 T HN 0.318 nan 8.240 nan 0.000 0.446 36 Q N 0.458 120.004 119.800 -0.423 0.000 2.020 36 Q HA 0.037 4.385 4.340 0.013 0.000 0.198 36 Q C 2.711 178.388 176.000 -0.538 0.000 0.974 36 Q CA 0.937 56.267 55.803 -0.789 0.000 0.829 36 Q CB -1.101 26.420 28.738 -2.028 0.000 0.894 36 Q HN 0.404 nan 8.270 nan 0.000 0.433 37 V N 0.262 119.874 119.914 -0.504 0.000 2.515 37 V HA -0.193 3.935 4.120 0.013 0.000 0.250 37 V C 1.927 177.982 176.094 -0.065 0.000 1.058 37 V CA 1.371 63.558 62.300 -0.188 0.000 1.064 37 V CB -0.625 30.980 31.823 -0.363 0.000 0.675 37 V HN 0.390 nan 8.190 nan 0.000 0.461 38 W N 1.789 122.925 121.300 -0.273 0.000 2.335 38 W HA -0.207 4.459 4.660 0.011 0.000 0.311 38 W C 2.692 179.048 176.519 -0.273 0.000 1.213 38 W CA 2.248 59.450 57.345 -0.237 0.000 1.274 38 W CB -0.624 28.750 29.460 -0.143 0.000 1.148 38 W HN 0.166 nan 8.180 nan 0.000 0.498 39 R N 0.908 121.382 120.500 -0.043 0.000 2.066 39 R HA -0.206 4.142 4.340 0.013 0.000 0.232 39 R C 2.232 178.433 176.300 -0.166 0.000 1.131 39 R CA 2.369 58.378 56.100 -0.151 0.000 0.955 39 R CB -1.348 28.933 30.300 -0.033 0.000 0.851 39 R HN 0.196 nan 8.270 nan 0.000 0.432 40 Q N 0.519 120.269 119.800 -0.083 0.000 2.061 40 Q HA -0.127 4.221 4.340 0.013 0.000 0.204 40 Q C 1.436 177.251 176.000 -0.308 0.000 0.984 40 Q CA 2.024 57.774 55.803 -0.089 0.000 0.846 40 Q CB -0.047 28.751 28.738 0.100 0.000 0.902 40 Q HN 0.165 nan 8.270 nan 0.000 0.421 41 K N 0.128 120.298 120.400 -0.382 0.000 2.217 41 K HA -0.106 4.222 4.320 0.013 0.000 0.202 41 K C 1.941 178.001 176.600 -0.901 0.000 1.051 41 K CA 1.094 56.931 56.287 -0.750 0.000 0.952 41 K CB -0.227 31.750 32.500 -0.871 0.000 0.736 41 K HN 0.507 nan 8.250 nan 0.000 0.453 42 Q N 0.969 120.396 119.800 -0.622 0.000 2.050 42 Q HA -0.108 4.240 4.340 0.013 0.000 0.202 42 Q C 2.141 177.749 176.000 -0.653 0.000 0.980 42 Q CA 1.146 56.559 55.803 -0.651 0.000 0.840 42 Q CB -0.023 28.291 28.738 -0.706 0.000 0.898 42 Q HN 0.228 nan 8.270 nan 0.000 0.424 43 L N 0.441 121.259 121.223 -0.675 0.000 1.994 43 L HA -0.207 4.141 4.340 0.013 0.000 0.208 43 L C 2.452 178.370 176.870 -1.585 0.000 1.071 43 L CA 1.568 55.758 54.840 -1.084 0.000 0.745 43 L CB -0.503 40.920 42.059 -1.061 0.000 0.892 43 L HN 0.306 nan 8.230 nan 0.000 0.431 44 E N -0.681 118.863 120.200 -1.093 0.000 2.085 44 E HA -0.247 4.111 4.350 0.013 0.000 0.194 44 E C 2.171 178.652 176.600 -0.197 0.000 0.994 44 E CA 1.426 57.484 56.400 -0.570 0.000 0.801 44 E CB -0.101 29.444 29.700 -0.258 0.000 0.743 44 E HN 0.431 nan 8.360 nan 0.000 0.453 45 Y N 0.642 120.669 120.300 -0.455 0.000 2.314 45 Y HA -0.140 4.419 4.550 0.014 0.000 0.293 45 Y C 2.824 178.533 175.900 -0.319 0.000 1.129 45 Y CA 1.028 58.933 58.100 -0.326 0.000 1.201 45 Y CB -0.977 37.279 38.460 -0.339 0.000 0.999 45 Y HN 0.082 nan 8.280 nan 0.000 0.541 46 S N -0.843 114.629 115.700 -0.380 0.000 2.368 46 S HA -0.181 4.297 4.470 0.013 0.000 0.225 46 S C 1.866 176.484 174.600 0.030 0.000 1.030 46 S CA 1.188 59.048 58.200 -0.566 0.000 0.999 46 S CB -0.861 61.804 63.200 -0.892 0.000 0.844 46 S HN 0.418 nan 8.310 nan 0.000 0.459 47 W N 1.630 122.928 121.300 -0.003 0.000 2.379 47 W HA 0.242 4.909 4.660 0.012 0.000 0.307 47 W C 2.316 178.889 176.519 0.089 0.000 1.200 47 W CA -0.098 57.281 57.345 0.058 0.000 1.297 47 W CB -1.353 28.088 29.460 -0.032 0.000 1.140 47 W HN 0.338 nan 8.180 nan 0.000 0.507 48 L N -0.173 121.209 121.223 0.266 0.000 2.109 48 L HA -0.084 4.264 4.340 0.013 0.000 0.207 48 L C 2.738 179.684 176.870 0.126 0.000 1.086 48 L CA 1.121 56.058 54.840 0.162 0.000 0.760 48 L CB -0.773 41.341 42.059 0.091 0.000 0.910 48 L HN -0.138 nan 8.230 nan 0.000 0.437 49 R N -0.049 120.526 120.500 0.125 0.000 2.081 49 R HA -0.152 4.196 4.340 0.013 0.000 0.235 49 R C 2.424 178.860 176.300 0.226 0.000 1.131 49 R CA 1.449 57.632 56.100 0.138 0.000 0.960 49 R CB -0.435 29.955 30.300 0.150 0.000 0.856 49 R HN 0.359 nan 8.270 nan 0.000 0.436 50 A N 0.939 123.967 122.820 0.347 0.000 1.877 50 A HA -0.160 4.168 4.320 0.013 0.000 0.216 50 A C 2.014 179.739 177.584 0.234 0.000 1.186 50 A CA 1.054 53.289 52.037 0.331 0.000 0.620 50 A CB -0.477 18.786 19.000 0.437 0.000 0.822 50 A HN 0.221 nan 8.150 nan 0.000 0.443 51 L N -0.750 120.604 121.223 0.219 0.000 2.141 51 L HA -0.001 4.347 4.340 0.013 0.000 0.209 51 L C 2.340 179.278 176.870 0.112 0.000 1.094 51 L CA 1.617 56.551 54.840 0.156 0.000 0.763 51 L CB -0.448 41.691 42.059 0.133 0.000 0.908 51 L HN 0.404 nan 8.230 nan 0.000 0.437 52 M N -1.323 118.340 119.600 0.104 0.000 2.492 52 M HA 0.086 4.574 4.480 0.013 0.000 0.262 52 M C 1.290 177.633 176.300 0.072 0.000 1.090 52 M CA 0.958 56.300 55.300 0.071 0.000 1.110 52 M CB -0.312 32.318 32.600 0.050 0.000 1.407 52 M HN 0.479 nan 8.290 nan 0.000 0.470 53 G N 1.689 110.547 108.800 0.096 0.000 2.160 53 G HA2 -0.222 3.746 3.960 0.013 0.000 0.244 53 G HA3 -0.222 3.746 3.960 0.013 0.000 0.244 53 G C -0.183 174.768 174.900 0.084 0.000 1.022 53 G CA -0.147 45.004 45.100 0.084 0.000 0.741 53 G HN 0.357 nan 8.290 nan 0.000 0.508 54 R N -0.450 120.111 120.500 0.102 0.000 2.748 54 R HA 0.265 4.613 4.340 0.013 0.000 0.283 54 R C -0.097 176.280 176.300 0.129 0.000 1.507 54 R CA -1.032 55.122 56.100 0.089 0.000 1.666 54 R CB -0.062 30.264 30.300 0.044 0.000 1.237 54 R HN 0.440 nan 8.270 nan 0.000 0.633 55 Y N 1.071 121.390 120.300 0.031 0.000 2.480 55 Y HA 0.292 4.850 4.550 0.013 0.000 0.338 55 Y C -0.239 175.699 175.900 0.062 0.000 1.220 55 Y CA -0.065 58.055 58.100 0.034 0.000 1.430 55 Y CB 0.792 39.200 38.460 -0.086 0.000 1.311 55 Y HN 0.523 nan 8.280 nan 0.000 0.575 56 A N 4.766 127.209 122.820 -0.629 0.000 2.549 56 A HA 0.445 4.773 4.320 0.013 0.000 0.297 56 A C -1.193 175.942 177.584 -0.747 0.000 1.061 56 A CA -0.619 51.129 52.037 -0.483 0.000 0.690 56 A CB 0.725 19.632 19.000 -0.156 0.000 1.287 56 A HN 0.822 nan 8.150 nan 0.000 0.402 57 D N -0.047 120.155 120.400 -0.331 0.000 2.369 57 D HA 0.119 4.767 4.640 0.013 0.000 0.241 57 D C 0.526 177.024 176.300 0.331 0.000 1.271 57 D CA -0.323 53.692 54.000 0.025 0.000 0.942 57 D CB 0.134 41.084 40.800 0.251 0.000 1.129 57 D HN 0.277 nan 8.370 nan 0.000 0.476 58 F N -0.656 119.497 119.950 0.338 0.000 2.333 58 F HA -0.004 4.531 4.527 0.013 0.000 0.300 58 F C 1.673 177.556 175.800 0.139 0.000 1.083 58 F CA 0.513 58.628 58.000 0.191 0.000 1.395 58 F CB -0.175 38.962 39.000 0.228 0.000 1.056 58 F HN 0.574 nan 8.300 nan 0.000 0.529 59 W N -0.510 120.839 121.300 0.082 0.000 2.409 59 W HA -0.181 4.487 4.660 0.013 0.000 0.299 59 W C 2.449 178.928 176.519 -0.067 0.000 1.203 59 W CA 1.292 58.631 57.345 -0.011 0.000 1.298 59 W CB -0.496 28.994 29.460 0.049 0.000 1.127 59 W HN 0.027 nan 8.180 nan 0.000 0.528 60 S N 0.299 115.975 115.700 -0.040 0.000 2.355 60 S HA -0.176 4.302 4.470 0.013 0.000 0.222 60 S C 1.780 176.238 174.600 -0.236 0.000 1.031 60 S CA 1.649 59.745 58.200 -0.172 0.000 0.993 60 S CB -0.695 62.467 63.200 -0.064 0.000 0.859 60 S HN 0.061 nan 8.310 nan 0.000 0.453 61 V N 1.515 121.292 119.914 -0.229 0.000 2.287 61 V HA -0.169 3.959 4.120 0.013 0.000 0.248 61 V C 2.668 178.489 176.094 -0.455 0.000 1.053 61 V CA 2.391 64.497 62.300 -0.323 0.000 1.027 61 V CB -1.392 30.148 31.823 -0.471 0.000 0.646 61 V HN 0.558 nan 8.190 nan 0.000 0.447 62 T N -0.499 113.669 114.554 -0.644 0.000 2.746 62 T HA -0.196 4.162 4.350 0.013 0.000 0.267 62 T C 2.052 176.580 174.700 -0.287 0.000 1.039 62 T CA 1.540 63.287 62.100 -0.588 0.000 1.142 62 T CB -0.220 68.258 68.868 -0.649 0.000 0.866 62 T HN 0.441 nan 8.240 nan 0.000 0.444 63 R N 0.684 120.914 120.500 -0.450 0.000 2.119 63 R HA 0.032 4.380 4.340 0.013 0.000 0.222 63 R C 2.522 178.677 176.300 -0.242 0.000 1.088 63 R CA 0.979 56.838 56.100 -0.402 0.000 0.984 63 R CB -0.079 29.891 30.300 -0.550 0.000 0.884 63 R HN 0.530 nan 8.270 nan 0.000 0.447 64 E N 0.704 120.802 120.200 -0.171 0.000 2.072 64 E HA -0.149 4.209 4.350 0.013 0.000 0.191 64 E C 2.015 178.658 176.600 0.072 0.000 0.985 64 E CA 1.145 57.531 56.400 -0.023 0.000 0.801 64 E CB -0.068 29.644 29.700 0.021 0.000 0.750 64 E HN 0.330 nan 8.360 nan 0.000 0.452 65 A N 1.255 124.049 122.820 -0.043 0.000 1.930 65 A HA -0.143 4.185 4.320 0.013 0.000 0.217 65 A C 2.164 179.627 177.584 -0.202 0.000 1.175 65 A CA 0.878 52.792 52.037 -0.205 0.000 0.627 65 A CB -0.459 18.359 19.000 -0.303 0.000 0.815 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 L N -0.141 120.840 121.223 -0.404 0.000 2.046 66 L HA -0.059 4.289 4.340 0.013 0.000 0.208 66 L C 2.671 179.315 176.870 -0.377 0.000 1.077 66 L CA 2.167 56.526 54.840 -0.801 0.000 0.747 66 L CB -0.790 40.651 42.059 -1.030 0.000 0.896 66 L HN 0.338 nan 8.230 nan 0.000 0.432 67 A N -1.357 121.339 122.820 -0.208 0.000 1.908 67 A HA -0.307 4.021 4.320 0.013 0.000 0.218 67 A C 2.315 179.870 177.584 -0.048 0.000 1.181 67 A CA 1.944 53.917 52.037 -0.106 0.000 0.627 67 A CB -1.244 17.720 19.000 -0.061 0.000 0.818 67 A HN 0.653 nan 8.150 nan 0.000 0.445 68 Y N 1.231 121.477 120.300 -0.091 0.000 2.145 68 Y HA -0.202 4.356 4.550 0.013 0.000 0.286 68 Y C 2.673 178.529 175.900 -0.074 0.000 1.145 68 Y CA 2.439 60.514 58.100 -0.041 0.000 1.148 68 Y CB -0.728 37.741 38.460 0.014 0.000 0.981 68 Y HN 0.312 nan 8.280 nan 0.000 0.507 69 T N 1.535 116.114 114.554 0.042 0.000 2.652 69 T HA -0.207 4.151 4.350 0.013 0.000 0.267 69 T C 2.009 176.661 174.700 -0.081 0.000 1.039 69 T CA 1.987 64.067 62.100 -0.033 0.000 1.153 69 T CB -0.631 68.157 68.868 -0.133 0.000 0.863 69 T HN 0.328 nan 8.240 nan 0.000 0.428 70 L N 0.708 121.856 121.223 -0.125 0.000 2.131 70 L HA 0.002 4.349 4.340 0.013 0.000 0.210 70 L C 3.002 179.818 176.870 -0.090 0.000 1.092 70 L CA 1.199 55.991 54.840 -0.080 0.000 0.759 70 L CB -1.058 40.946 42.059 -0.092 0.000 0.903 70 L HN 0.370 nan 8.230 nan 0.000 0.435 71 G N 0.184 108.896 108.800 -0.146 0.000 2.422 71 G HA2 -0.280 3.688 3.960 0.013 0.000 0.218 71 G HA3 -0.280 3.688 3.960 0.013 0.000 0.218 71 G C 1.710 176.496 174.900 -0.189 0.000 1.146 71 G CA 1.268 46.266 45.100 -0.170 0.000 0.769 71 G HN 0.462 nan 8.290 nan 0.000 0.547 72 T N -0.331 114.083 114.554 -0.234 0.000 2.881 72 T HA 0.019 4.376 4.350 0.013 0.000 0.270 72 T C 2.199 176.824 174.700 -0.125 0.000 1.068 72 T CA 0.873 62.867 62.100 -0.177 0.000 1.131 72 T CB -0.226 68.597 68.868 -0.075 0.000 0.871 72 T HN 0.200 nan 8.240 nan 0.000 0.479 73 L N 0.544 121.702 121.223 -0.109 0.000 2.591 73 L HA 0.374 4.722 4.340 0.013 0.000 0.228 73 L C 2.031 178.890 176.870 -0.020 0.000 1.133 73 L CA 0.423 55.179 54.840 -0.139 0.000 0.880 73 L CB -0.400 41.523 42.059 -0.227 0.000 1.033 73 L HN 0.617 nan 8.230 nan 0.000 0.450 74 G N 0.274 109.049 108.800 -0.042 0.000 2.141 74 G HA2 -0.248 3.720 3.960 0.013 0.000 0.242 74 G HA3 -0.248 3.720 3.960 0.013 0.000 0.242 74 G C 0.095 174.979 174.900 -0.026 0.000 0.982 74 G CA -0.272 44.811 45.100 -0.029 0.000 0.662 74 G HN 0.206 nan 8.290 nan 0.000 0.527 75 L N 0.202 121.409 121.223 -0.027 0.000 2.357 75 L HA 0.668 5.016 4.340 0.013 0.000 0.273 75 L C 0.234 177.045 176.870 -0.099 0.000 1.080 75 L CA -0.702 54.102 54.840 -0.061 0.000 0.803 75 L CB 1.215 43.249 42.059 -0.042 0.000 1.174 75 L HN -0.059 nan 8.230 nan 0.000 0.443 76 E N 2.660 122.784 120.200 -0.126 0.000 3.935 76 E HA 0.255 4.612 4.350 0.013 0.000 0.226 76 E C -2.287 174.222 176.600 -0.152 0.000 1.220 76 E CA -1.267 55.062 56.400 -0.118 0.000 1.226 76 E CB 0.577 30.223 29.700 -0.090 0.000 1.237 76 E HN 0.445 nan 8.360 nan 0.000 0.417 77 P HA 0.102 nan 4.420 nan 0.000 0.275 77 P C -0.149 177.098 177.300 -0.088 0.000 1.228 77 P CA -0.277 62.658 63.100 -0.275 0.000 0.786 77 P CB 1.071 32.463 31.700 -0.514 0.000 0.927 78 D N 0.468 120.848 120.400 -0.034 0.000 2.393 78 D HA -0.034 4.614 4.640 0.013 0.000 0.246 78 D C 1.062 177.398 176.300 0.061 0.000 1.275 78 D CA -0.327 53.682 54.000 0.015 0.000 0.979 78 D CB 0.363 41.176 40.800 0.022 0.000 1.101 78 D HN 0.323 nan 8.370 nan 0.000 0.505 79 E N -0.167 120.054 120.200 0.035 0.000 2.110 79 E HA -0.212 4.145 4.350 0.013 0.000 0.193 79 E C 1.849 178.481 176.600 0.055 0.000 0.988 79 E CA 1.669 58.085 56.400 0.027 0.000 0.804 79 E CB -0.547 29.161 29.700 0.014 0.000 0.745 79 E HN 0.386 nan 8.360 nan 0.000 0.458 80 S N -1.187 114.559 115.700 0.076 0.000 2.368 80 S HA -0.163 4.315 4.470 0.013 0.000 0.225 80 S C 1.832 176.489 174.600 0.096 0.000 1.030 80 S CA 1.246 59.496 58.200 0.083 0.000 0.999 80 S CB -0.634 62.615 63.200 0.081 0.000 0.844 80 S HN 0.466 nan 8.310 nan 0.000 0.459 81 F N 1.867 121.809 119.950 -0.013 0.000 2.146 81 F HA 0.062 4.596 4.527 0.012 0.000 0.298 81 F C 1.849 177.625 175.800 -0.041 0.000 1.096 81 F CA 1.384 59.371 58.000 -0.022 0.000 1.275 81 F CB -0.319 38.659 39.000 -0.037 0.000 1.008 81 F HN 0.192 nan 8.300 nan 0.000 0.480 82 L N -0.143 121.165 121.223 0.142 0.000 2.017 82 L HA -0.209 4.138 4.340 0.013 0.000 0.208 82 L C 2.813 179.614 176.870 -0.114 0.000 1.073 82 L CA 1.233 56.061 54.840 -0.020 0.000 0.745 82 L CB -1.269 40.758 42.059 -0.054 0.000 0.894 82 L HN 0.232 nan 8.230 nan 0.000 0.432 83 A N 0.007 122.801 122.820 -0.043 0.000 1.902 83 A HA -0.296 4.032 4.320 0.013 0.000 0.217 83 A C 1.951 179.630 177.584 0.158 0.000 1.181 83 A CA 2.180 54.263 52.037 0.075 0.000 0.623 83 A CB -0.663 18.444 19.000 0.179 0.000 0.818 83 A HN 0.499 nan 8.150 nan 0.000 0.443 84 D N -1.056 119.352 120.400 0.015 0.000 2.097 84 D HA -0.176 4.472 4.640 0.013 0.000 0.197 84 D C 1.973 178.240 176.300 -0.055 0.000 0.984 84 D CA 1.687 55.670 54.000 -0.027 0.000 0.826 84 D CB -0.198 40.519 40.800 -0.140 0.000 0.973 84 D HN 0.411 nan 8.370 nan 0.000 0.460 85 M N -0.166 119.306 119.600 -0.212 0.000 2.175 85 M HA -0.040 4.448 4.480 0.013 0.000 0.264 85 M C 2.001 178.380 176.300 0.131 0.000 1.063 85 M CA 1.543 56.747 55.300 -0.160 0.000 1.119 85 M CB -0.019 32.361 32.600 -0.367 0.000 1.377 85 M HN 0.134 nan 8.290 nan 0.000 0.415 86 A N -0.028 122.881 122.820 0.148 0.000 2.070 86 A HA -0.176 4.152 4.320 0.013 0.000 0.220 86 A C 1.868 179.791 177.584 0.565 0.000 1.159 86 A CA 1.201 53.460 52.037 0.370 0.000 0.656 86 A CB -0.652 18.253 19.000 -0.159 0.000 0.800 86 A HN 0.615 nan 8.150 nan 0.000 0.453 87 Q N -0.470 119.627 119.800 0.495 0.000 2.297 87 Q HA -0.168 4.180 4.340 0.013 0.000 0.208 87 Q C 2.277 178.423 176.000 0.244 0.000 0.981 87 Q CA 1.229 57.253 55.803 0.368 0.000 0.876 87 Q CB -0.669 28.187 28.738 0.196 0.000 0.921 87 Q HN 0.722 nan 8.270 nan 0.000 0.446 88 A N -0.306 122.665 122.820 0.251 0.000 1.978 88 A HA -0.207 4.120 4.320 0.013 0.000 0.220 88 A C 1.700 179.290 177.584 0.011 0.000 1.170 88 A CA 1.128 53.241 52.037 0.127 0.000 0.636 88 A CB -0.746 18.364 19.000 0.183 0.000 0.810 88 A HN 0.366 nan 8.150 nan 0.000 0.448 89 Y N 0.383 120.698 120.300 0.026 0.000 2.509 89 Y HA -0.057 4.501 4.550 0.012 0.000 0.293 89 Y C 1.473 177.408 175.900 0.059 0.000 1.133 89 Y CA 1.195 59.265 58.100 -0.050 0.000 1.283 89 Y CB 0.165 38.530 38.460 -0.159 0.000 1.001 89 Y HN 0.341 nan 8.280 nan 0.000 0.555 90 N N -0.121 118.673 118.700 0.156 0.000 2.322 90 N HA 0.077 4.825 4.740 0.013 0.000 0.194 90 N C 0.379 175.861 175.510 -0.047 0.000 1.126 90 N CA 0.413 53.490 53.050 0.045 0.000 0.845 90 N CB 0.216 38.709 38.487 0.010 0.000 0.976 90 N HN 0.376 nan 8.380 nan 0.000 0.475 91 R N -0.233 120.234 120.500 -0.056 0.000 2.590 91 R HA 0.307 4.655 4.340 0.013 0.000 0.410 91 R C -0.216 176.033 176.300 -0.086 0.000 1.010 91 R CA -0.275 55.785 56.100 -0.067 0.000 1.155 91 R CB 0.677 30.957 30.300 -0.033 0.000 1.455 91 R HN -0.016 nan 8.270 nan 0.000 0.567 92 L N 2.529 123.674 121.223 -0.130 0.000 2.525 92 L HA 0.019 4.367 4.340 0.013 0.000 0.278 92 L C 0.945 177.820 176.870 0.008 0.000 1.218 92 L CA 0.404 55.180 54.840 -0.107 0.000 0.878 92 L CB 0.180 42.182 42.059 -0.095 0.000 1.127 92 L HN 0.204 nan 8.230 nan 0.000 0.492 93 T N 1.788 116.326 114.554 -0.027 0.000 2.888 93 T HA 0.263 4.621 4.350 0.013 0.000 0.301 93 T C -2.124 172.581 174.700 0.008 0.000 1.001 93 T CA -1.467 60.627 62.100 -0.011 0.000 1.147 93 T CB 0.758 69.580 68.868 -0.076 0.000 0.931 93 T HN 0.400 nan 8.240 nan 0.000 0.541 94 P HA 0.156 nan 4.420 nan 0.000 0.274 94 P C -0.608 176.595 177.300 -0.162 0.000 1.231 94 P CA -0.639 62.419 63.100 -0.070 0.000 0.790 94 P CB 0.400 32.073 31.700 -0.045 0.000 0.951 95 Y N 2.005 122.227 120.300 -0.130 0.000 2.597 95 Y HA 0.003 4.561 4.550 0.012 0.000 0.336 95 Y C -0.730 175.123 175.900 -0.079 0.000 1.216 95 Y CA -0.722 57.329 58.100 -0.082 0.000 1.463 95 Y CB -0.940 37.469 38.460 -0.086 0.000 1.303 95 Y HN 0.429 nan 8.280 nan 0.000 0.576 96 P HA -0.230 nan 4.420 nan 0.000 0.218 96 P C 0.466 177.775 177.300 0.015 0.000 1.152 96 P CA 2.109 65.231 63.100 0.036 0.000 0.857 96 P CB 0.175 31.902 31.700 0.044 0.000 0.787 97 D N -2.241 118.174 120.400 0.024 0.000 2.368 97 D HA 0.181 4.829 4.640 0.013 0.000 0.218 97 D C 1.426 177.698 176.300 -0.046 0.000 1.112 97 D CA 0.018 54.010 54.000 -0.013 0.000 0.834 97 D CB -0.637 40.157 40.800 -0.011 0.000 0.953 97 D HN 0.058 nan 8.370 nan 0.000 0.505 98 A N 1.162 123.945 122.820 -0.061 0.000 1.873 98 A HA 0.114 4.442 4.320 0.013 0.000 0.215 98 A C 2.397 179.873 177.584 -0.180 0.000 1.186 98 A CA 1.866 53.817 52.037 -0.143 0.000 0.616 98 A CB -0.830 18.053 19.000 -0.195 0.000 0.823 98 A HN 0.334 nan 8.150 nan 0.000 0.442 99 A N -0.848 121.889 122.820 -0.139 0.000 1.883 99 A HA -0.248 4.080 4.320 0.013 0.000 0.217 99 A C 2.237 179.740 177.584 -0.134 0.000 1.186 99 A CA 1.888 53.839 52.037 -0.144 0.000 0.624 99 A CB -0.642 18.300 19.000 -0.096 0.000 0.822 99 A HN 0.656 nan 8.150 nan 0.000 0.444 100 Q N -0.797 118.945 119.800 -0.096 0.000 2.079 100 Q HA -0.209 4.139 4.340 0.013 0.000 0.200 100 Q C 2.294 178.243 176.000 -0.086 0.000 0.974 100 Q CA 1.849 57.604 55.803 -0.079 0.000 0.840 100 Q CB -0.450 28.256 28.738 -0.055 0.000 0.898 100 Q HN 0.741 nan 8.270 nan 0.000 0.430 101 C N 0.405 119.652 119.300 -0.088 0.000 2.393 101 C HA -0.168 4.300 4.460 0.013 0.000 0.276 101 C C 2.595 177.527 174.990 -0.096 0.000 1.215 101 C CA 1.084 60.061 59.018 -0.069 0.000 1.743 101 C CB -1.206 26.506 27.740 -0.047 0.000 2.044 101 C HN 0.636 nan 8.230 nan 0.000 0.464 102 L N 1.179 122.282 121.223 -0.199 0.000 2.083 102 L HA -0.093 4.255 4.340 0.013 0.000 0.209 102 L C 3.032 179.785 176.870 -0.196 0.000 1.083 102 L CA 1.601 56.275 54.840 -0.277 0.000 0.752 102 L CB -0.767 40.986 42.059 -0.510 0.000 0.899 102 L HN 0.515 nan 8.230 nan 0.000 0.433 103 A N 0.228 122.951 122.820 -0.162 0.000 1.877 103 A HA -0.218 4.110 4.320 0.013 0.000 0.216 103 A C 2.062 179.596 177.584 -0.084 0.000 1.186 103 A CA 1.676 53.641 52.037 -0.119 0.000 0.620 103 A CB -0.461 18.480 19.000 -0.098 0.000 0.822 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 E N -0.390 119.768 120.200 -0.069 0.000 2.516 104 E HA 0.050 4.408 4.350 0.013 0.000 0.199 104 E C 0.772 177.349 176.600 -0.039 0.000 1.069 104 E CA 0.237 56.608 56.400 -0.049 0.000 0.876 104 E CB -0.119 29.555 29.700 -0.042 0.000 0.843 104 E HN 0.610 nan 8.360 nan 0.000 0.530 105 L N -0.114 121.084 121.223 -0.041 0.000 2.728 105 L HA 0.271 4.619 4.340 0.013 0.000 0.238 105 L C 2.063 178.916 176.870 -0.028 0.000 1.143 105 L CA -0.225 54.604 54.840 -0.018 0.000 0.937 105 L CB 0.169 42.243 42.059 0.025 0.000 1.225 105 L HN 0.075 nan 8.230 nan 0.000 0.507 106 A N 1.252 124.043 122.820 -0.048 0.000 1.986 106 A HA -0.124 4.204 4.320 0.013 0.000 0.220 106 A C -0.048 177.520 177.584 -0.028 0.000 1.171 106 A CA 1.540 53.547 52.037 -0.050 0.000 0.640 106 A CB -1.347 17.620 19.000 -0.055 0.000 0.811 106 A HN 0.293 nan 8.150 nan 0.000 0.451 107 P HA -0.038 nan 4.420 nan 0.000 0.215 107 P C 0.386 177.683 177.300 -0.004 0.000 1.153 107 P CA 0.735 63.827 63.100 -0.013 0.000 0.853 107 P CB -0.045 31.646 31.700 -0.014 0.000 0.788 108 L N -0.570 120.653 121.223 -0.001 0.000 2.439 108 L HA 0.154 4.502 4.340 0.013 0.000 0.261 108 L C 0.922 177.805 176.870 0.022 0.000 1.153 108 L CA -0.962 53.885 54.840 0.011 0.000 0.808 108 L CB 0.186 42.252 42.059 0.012 0.000 1.126 108 L HN -0.190 nan 8.230 nan 0.000 0.460 109 K N 2.315 122.734 120.400 0.032 0.000 2.401 109 K HA 0.211 4.538 4.320 0.013 0.000 0.278 109 K C -0.471 176.181 176.600 0.086 0.000 1.018 109 K CA 0.245 56.562 56.287 0.051 0.000 0.981 109 K CB 0.507 33.037 32.500 0.051 0.000 0.933 109 K HN 0.472 nan 8.250 nan 0.000 0.477 110 R N 0.986 121.558 120.500 0.120 0.000 2.480 110 R HA 0.633 4.981 4.340 0.013 0.000 0.306 110 R C -0.711 175.820 176.300 0.384 0.000 0.958 110 R CA -0.609 55.626 56.100 0.226 0.000 0.861 110 R CB 1.934 32.280 30.300 0.076 0.000 1.171 110 R HN 0.683 nan 8.270 nan 0.000 0.445 111 A N 3.335 126.420 122.820 0.442 0.000 2.566 111 A HA 0.689 5.017 4.320 0.013 0.000 0.292 111 A C -1.132 176.512 177.584 0.100 0.000 1.112 111 A CA -0.725 51.477 52.037 0.275 0.000 0.707 111 A CB 1.380 20.459 19.000 0.130 0.000 1.302 111 A HN 0.624 nan 8.150 nan 0.000 0.409 112 I N 0.683 121.120 120.570 -0.221 0.000 2.441 112 I HA 0.455 4.633 4.170 0.013 0.000 0.295 112 I C -1.188 174.878 176.117 -0.085 0.000 0.994 112 I CA -0.773 60.375 61.300 -0.253 0.000 1.144 112 I CB 1.864 39.552 38.000 -0.520 0.000 1.314 112 I HN 0.543 nan 8.210 nan 0.000 0.445 113 L N 6.407 127.631 121.223 0.001 0.000 2.343 113 L HA 0.621 4.969 4.340 0.013 0.000 0.278 113 L C -0.654 176.268 176.870 0.086 0.000 0.996 113 L CA 0.317 55.211 54.840 0.091 0.000 0.831 113 L CB 1.524 43.758 42.059 0.292 0.000 1.232 113 L HN 0.570 nan 8.230 nan 0.000 0.413 114 S N 3.186 118.905 115.700 0.032 0.000 2.564 114 S HA 0.462 4.940 4.470 0.013 0.000 0.274 114 S C 0.455 175.073 174.600 0.030 0.000 1.124 114 S CA -0.718 57.499 58.200 0.029 0.000 0.869 114 S CB 1.305 64.468 63.200 -0.063 0.000 1.105 114 S HN 0.705 nan 8.310 nan 0.000 0.472 115 N N 1.871 120.568 118.700 -0.004 0.000 2.364 115 N HA 0.006 4.754 4.740 0.013 0.000 0.183 115 N C 1.056 176.444 175.510 -0.204 0.000 1.022 115 N CA 0.937 53.928 53.050 -0.099 0.000 0.883 115 N CB -0.740 37.434 38.487 -0.521 0.000 0.965 115 N HN 0.746 nan 8.380 nan 0.000 0.438 116 G N 0.272 109.020 108.800 -0.086 0.000 2.321 116 G HA2 0.303 4.271 3.960 0.013 0.000 0.237 116 G HA3 0.303 4.271 3.960 0.013 0.000 0.237 116 G C 0.105 175.168 174.900 0.271 0.000 1.282 116 G CA 0.106 45.367 45.100 0.269 0.000 0.886 116 G HN 0.313 nan 8.290 nan 0.000 0.528 117 A N 4.318 127.369 122.820 0.385 0.000 2.425 117 A HA 0.505 4.833 4.320 0.013 0.000 0.242 117 A C -0.454 177.221 177.584 0.152 0.000 1.077 117 A CA -0.753 51.451 52.037 0.278 0.000 0.781 117 A CB 0.406 19.592 19.000 0.310 0.000 1.020 117 A HN 0.496 nan 8.150 nan 0.000 0.494 118 P HA -0.216 nan 4.420 nan 0.000 0.216 118 P C 0.657 177.960 177.300 0.005 0.000 1.167 118 P CA 1.872 64.996 63.100 0.039 0.000 0.914 118 P CB 0.104 31.822 31.700 0.031 0.000 0.793 119 D N -1.735 118.653 120.400 -0.020 0.000 2.178 119 D HA -0.082 4.566 4.640 0.013 0.000 0.202 119 D C 1.962 178.206 176.300 -0.094 0.000 0.974 119 D CA 1.089 55.042 54.000 -0.078 0.000 0.841 119 D CB -0.458 40.258 40.800 -0.140 0.000 0.953 119 D HN 0.222 nan 8.370 nan 0.000 0.478 120 M N 0.168 119.738 119.600 -0.049 0.000 2.065 120 M HA -0.140 4.348 4.480 0.013 0.000 0.259 120 M C 2.356 178.662 176.300 0.009 0.000 1.069 120 M CA 1.239 56.547 55.300 0.013 0.000 1.110 120 M CB -0.269 32.464 32.600 0.222 0.000 1.328 120 M HN -0.010 nan 8.290 nan 0.000 0.405 121 L N -0.481 120.748 121.223 0.011 0.000 2.083 121 L HA -0.233 4.115 4.340 0.013 0.000 0.209 121 L C 2.648 179.459 176.870 -0.099 0.000 1.083 121 L CA 1.368 56.163 54.840 -0.075 0.000 0.752 121 L CB -0.768 41.251 42.059 -0.066 0.000 0.899 121 L HN 0.451 nan 8.230 nan 0.000 0.433 122 Q N 0.141 119.903 119.800 -0.064 0.000 2.050 122 Q HA -0.231 4.117 4.340 0.013 0.000 0.202 122 Q C 2.295 178.257 176.000 -0.064 0.000 0.980 122 Q CA 1.903 57.674 55.803 -0.053 0.000 0.840 122 Q CB -0.047 28.667 28.738 -0.040 0.000 0.898 122 Q HN 0.513 nan 8.270 nan 0.000 0.424 123 A N 0.682 123.454 122.820 -0.081 0.000 1.873 123 A HA -0.175 4.153 4.320 0.013 0.000 0.215 123 A C 1.997 179.513 177.584 -0.113 0.000 1.186 123 A CA 1.304 53.290 52.037 -0.085 0.000 0.616 123 A CB -0.833 18.111 19.000 -0.094 0.000 0.823 123 A HN 0.488 nan 8.150 nan 0.000 0.442 124 L N 0.055 121.173 121.223 -0.176 0.000 2.013 124 L HA -0.158 4.190 4.340 0.013 0.000 0.212 124 L C 2.384 179.038 176.870 -0.360 0.000 1.073 124 L CA 2.225 56.850 54.840 -0.359 0.000 0.753 124 L CB -0.500 41.232 42.059 -0.545 0.000 0.890 124 L HN 0.166 nan 8.230 nan 0.000 0.432 125 V N -0.222 119.571 119.914 -0.203 0.000 2.379 125 V HA -0.210 3.918 4.120 0.013 0.000 0.245 125 V C 2.741 178.878 176.094 0.072 0.000 1.044 125 V CA 1.476 63.803 62.300 0.045 0.000 1.036 125 V CB -1.265 30.608 31.823 0.085 0.000 0.664 125 V HN 0.607 nan 8.190 nan 0.000 0.453 126 A N 0.645 123.472 122.820 0.012 0.000 1.877 126 A HA -0.212 4.116 4.320 0.013 0.000 0.216 126 A C 2.038 179.629 177.584 0.011 0.000 1.186 126 A CA 1.969 54.015 52.037 0.015 0.000 0.620 126 A CB -0.685 18.311 19.000 -0.007 0.000 0.822 126 A HN 0.575 nan 8.150 nan 0.000 0.443 127 N N 0.461 119.154 118.700 -0.012 0.000 2.289 127 N HA -0.067 4.681 4.740 0.013 0.000 0.184 127 N C 1.531 177.055 175.510 0.023 0.000 1.016 127 N CA 1.337 54.381 53.050 -0.009 0.000 0.872 127 N CB -0.437 38.030 38.487 -0.034 0.000 0.973 127 N HN 0.495 nan 8.380 nan 0.000 0.433 128 A N -0.077 122.783 122.820 0.067 0.000 2.208 128 A HA 0.380 4.708 4.320 0.013 0.000 0.209 128 A C 1.468 179.109 177.584 0.095 0.000 1.161 128 A CA 0.727 52.848 52.037 0.139 0.000 0.782 128 A CB -0.345 18.883 19.000 0.381 0.000 0.816 128 A HN 0.282 nan 8.150 nan 0.000 0.477 129 G N -0.996 107.844 108.800 0.066 0.000 2.176 129 G HA2 -0.227 3.740 3.960 0.013 0.000 0.252 129 G HA3 -0.227 3.740 3.960 0.013 0.000 0.252 129 G C 0.409 175.329 174.900 0.033 0.000 1.024 129 G CA 0.531 45.653 45.100 0.036 0.000 0.755 129 G HN 0.567 nan 8.290 nan 0.000 0.507 130 L N 0.039 121.311 121.223 0.082 0.000 2.857 130 L HA 0.173 4.520 4.340 0.013 0.000 0.249 130 L C 2.357 179.295 176.870 0.113 0.000 1.172 130 L CA 0.560 55.439 54.840 0.065 0.000 0.980 130 L CB 0.100 42.248 42.059 0.149 0.000 1.299 130 L HN 0.194 nan 8.230 nan 0.000 0.535 131 T N -0.621 113.998 114.554 0.109 0.000 2.759 131 T HA -0.158 4.200 4.350 0.013 0.000 0.269 131 T C 1.116 175.864 174.700 0.079 0.000 1.042 131 T CA 1.391 63.565 62.100 0.122 0.000 1.140 131 T CB -0.103 68.806 68.868 0.068 0.000 0.864 131 T HN 0.291 nan 8.240 nan 0.000 0.455 132 D N 0.899 121.304 120.400 0.008 0.000 2.336 132 D HA 0.123 4.771 4.640 0.013 0.000 0.229 132 D C 1.334 177.575 176.300 -0.100 0.000 1.061 132 D CA 0.232 54.215 54.000 -0.027 0.000 0.875 132 D CB 0.091 40.871 40.800 -0.033 0.000 0.904 132 D HN 0.285 nan 8.370 nan 0.000 0.525 133 S N -0.296 115.284 115.700 -0.200 0.000 2.556 133 S HA 0.153 4.631 4.470 0.013 0.000 0.216 133 S C 0.094 174.281 174.600 -0.687 0.000 0.970 133 S CA -0.249 57.667 58.200 -0.474 0.000 0.912 133 S CB 0.418 63.210 63.200 -0.681 0.000 0.790 133 S HN 0.051 nan 8.310 nan 0.000 0.504 134 F N 1.176 121.104 119.950 -0.036 0.000 2.540 134 F HA 0.420 4.955 4.527 0.013 0.000 0.317 134 F C 0.646 176.445 175.800 -0.003 0.000 1.104 134 F CA -1.453 56.536 58.000 -0.019 0.000 0.913 134 F CB 1.373 40.363 39.000 -0.016 0.000 1.170 134 F HN -0.112 nan 8.300 nan 0.000 0.450 135 D N 1.609 122.129 120.400 0.200 0.000 2.289 135 D HA 0.217 4.865 4.640 0.013 0.000 0.207 135 D C 0.302 176.670 176.300 0.114 0.000 0.966 135 D CA 0.774 54.846 54.000 0.119 0.000 0.868 135 D CB 0.554 41.407 40.800 0.088 0.000 0.943 135 D HN 0.409 nan 8.370 nan 0.000 0.514 136 A N 0.262 123.167 122.820 0.140 0.000 2.547 136 A HA 0.495 4.823 4.320 0.013 0.000 0.297 136 A C -1.270 176.327 177.584 0.022 0.000 1.056 136 A CA -0.550 51.533 52.037 0.076 0.000 0.688 136 A CB 1.929 20.965 19.000 0.059 0.000 1.282 136 A HN -0.099 nan 8.150 nan 0.000 0.400 137 V N 3.604 123.503 119.914 -0.025 0.000 2.326 137 V HA 0.373 4.501 4.120 0.013 0.000 0.281 137 V C -0.485 175.571 176.094 -0.062 0.000 1.015 137 V CA -0.055 62.176 62.300 -0.114 0.000 0.823 137 V CB 0.815 32.560 31.823 -0.129 0.000 1.009 137 V HN 0.689 nan 8.190 nan 0.000 0.436 138 I N 3.656 124.194 120.570 -0.054 0.000 2.336 138 I HA 0.446 4.624 4.170 0.013 0.000 0.292 138 I C 0.433 176.540 176.117 -0.017 0.000 0.991 138 I CA 0.003 61.292 61.300 -0.018 0.000 1.227 138 I CB 1.816 39.820 38.000 0.008 0.000 1.366 138 I HN 0.566 nan 8.210 nan 0.000 0.466 139 S N 4.305 120.001 115.700 -0.007 0.000 2.565 139 S HA 0.304 4.782 4.470 0.013 0.000 0.290 139 S C 0.990 175.582 174.600 -0.012 0.000 1.150 139 S CA -0.854 57.352 58.200 0.011 0.000 1.058 139 S CB 1.761 64.985 63.200 0.039 0.000 1.032 139 S HN 0.503 nan 8.310 nan 0.000 0.510 140 V N 1.789 121.697 119.914 -0.011 0.000 3.141 140 V HA 0.046 4.174 4.120 0.013 0.000 0.265 140 V C 1.713 177.713 176.094 -0.156 0.000 1.126 140 V CA 1.922 64.168 62.300 -0.090 0.000 1.141 140 V CB -1.179 30.599 31.823 -0.076 0.000 0.743 140 V HN 0.907 nan 8.190 nan 0.000 0.492 141 D N 1.779 122.147 120.400 -0.053 0.000 2.158 141 D HA -0.203 4.445 4.640 0.013 0.000 0.197 141 D C 2.127 178.312 176.300 -0.193 0.000 0.995 141 D CA 1.915 55.883 54.000 -0.054 0.000 0.846 141 D CB -0.202 40.660 40.800 0.104 0.000 0.941 141 D HN 0.550 nan 8.370 nan 0.000 0.456 142 A N 0.177 122.917 122.820 -0.133 0.000 1.940 142 A HA -0.188 4.140 4.320 0.013 0.000 0.219 142 A C 2.032 179.492 177.584 -0.207 0.000 1.176 142 A CA 1.393 53.351 52.037 -0.132 0.000 0.631 142 A CB -0.350 18.602 19.000 -0.081 0.000 0.814 142 A HN 0.105 nan 8.150 nan 0.000 0.446 143 K N -1.076 119.163 120.400 -0.269 0.000 2.418 143 K HA 0.066 4.394 4.320 0.013 0.000 0.195 143 K C 0.112 176.414 176.600 -0.497 0.000 1.035 143 K CA 0.285 56.384 56.287 -0.313 0.000 1.003 143 K CB -0.025 32.306 32.500 -0.280 0.000 0.793 143 K HN 0.562 nan 8.250 nan 0.000 0.494 144 R N 0.375 120.405 120.500 -0.783 0.000 3.416 144 R HA -0.153 4.195 4.340 0.013 0.000 0.263 144 R C 0.007 175.619 176.300 -1.146 0.000 1.053 144 R CA 0.707 55.922 56.100 -1.475 0.000 0.705 144 R CB -2.329 27.461 30.300 -0.850 0.000 1.124 144 R HN 0.175 nan 8.270 nan 0.000 0.444 145 V N -4.193 115.202 119.914 -0.865 0.000 3.167 145 V HA 0.883 5.010 4.120 0.013 0.000 0.310 145 V C -0.392 175.468 176.094 -0.390 0.000 1.207 145 V CA -1.151 60.864 62.300 -0.475 0.000 1.059 145 V CB 2.253 33.724 31.823 -0.587 0.000 1.079 145 V HN -0.021 nan 8.190 nan 0.000 0.446 146 F N 0.023 120.080 119.950 0.178 0.000 2.579 146 F HA 0.671 5.207 4.527 0.014 0.000 0.324 146 F C 0.616 176.556 175.800 0.235 0.000 1.058 146 F CA -1.064 57.068 58.000 0.220 0.000 0.944 146 F CB 1.822 40.996 39.000 0.291 0.000 1.245 146 F HN 0.495 nan 8.300 nan 0.000 0.477 147 K N 2.652 123.333 120.400 0.469 0.000 2.518 147 K HA 0.062 4.390 4.320 0.013 0.000 0.276 147 K C -1.937 175.038 176.600 0.624 0.000 0.974 147 K CA -0.860 55.695 56.287 0.448 0.000 0.986 147 K CB 0.185 33.011 32.500 0.542 0.000 0.901 147 K HN 0.280 nan 8.250 nan 0.000 0.497 148 P HA -0.028 nan 4.420 nan 0.000 0.254 148 P C -0.641 176.904 177.300 0.409 0.000 1.494 148 P CA -0.020 63.391 63.100 0.517 0.000 0.961 148 P CB 0.065 32.038 31.700 0.454 0.000 1.493 149 H N 3.641 122.841 119.070 0.217 0.000 3.094 149 H HA 0.007 4.570 4.556 0.013 0.000 0.320 149 H C -1.079 174.321 175.328 0.121 0.000 1.000 149 H CA -0.703 55.428 56.048 0.138 0.000 1.413 149 H CB 0.887 30.703 29.762 0.089 0.000 1.405 149 H HN 0.035 nan 8.280 nan 0.000 0.586 150 P HA -0.178 nan 4.420 nan 0.000 0.217 150 P C 0.986 178.377 177.300 0.152 0.000 1.148 150 P CA 1.076 64.346 63.100 0.284 0.000 0.828 150 P CB 0.432 32.298 31.700 0.276 0.000 0.783 151 D N -0.293 120.322 120.400 0.357 0.000 2.221 151 D HA -0.089 4.558 4.640 0.013 0.000 0.204 151 D C 2.046 178.265 176.300 -0.135 0.000 0.982 151 D CA 0.994 55.042 54.000 0.080 0.000 0.857 151 D CB -0.270 40.520 40.800 -0.016 0.000 0.934 151 D HN 0.171 nan 8.370 nan 0.000 0.475 152 S N -0.023 115.552 115.700 -0.209 0.000 2.368 152 S HA -0.169 4.309 4.470 0.013 0.000 0.225 152 S C 1.789 176.097 174.600 -0.488 0.000 1.030 152 S CA 0.852 58.822 58.200 -0.384 0.000 0.999 152 S CB -0.369 62.511 63.200 -0.532 0.000 0.844 152 S HN 0.374 nan 8.310 nan 0.000 0.459 153 Y N 1.423 121.468 120.300 -0.425 0.000 2.457 153 Y HA 0.251 4.809 4.550 0.013 0.000 0.292 153 Y C 2.492 177.929 175.900 -0.771 0.000 1.125 153 Y CA 0.025 57.726 58.100 -0.665 0.000 1.254 153 Y CB -0.784 36.929 38.460 -1.245 0.000 1.012 153 Y HN 0.249 nan 8.280 nan 0.000 0.555 154 A N 0.256 122.685 122.820 -0.652 0.000 2.019 154 A HA -0.145 4.182 4.320 0.013 0.000 0.219 154 A C 2.143 179.750 177.584 0.038 0.000 1.164 154 A CA 1.245 53.217 52.037 -0.110 0.000 0.644 154 A CB -1.042 18.000 19.000 0.071 0.000 0.805 154 A HN 0.511 nan 8.150 nan 0.000 0.449 155 L N -0.598 120.610 121.223 -0.024 0.000 2.127 155 L HA -0.186 4.162 4.340 0.013 0.000 0.211 155 L C 2.457 179.378 176.870 0.085 0.000 1.089 155 L CA 0.891 55.743 54.840 0.020 0.000 0.757 155 L CB -0.542 41.504 42.059 -0.022 0.000 0.899 155 L HN 0.263 nan 8.230 nan 0.000 0.434 156 V N -0.140 119.867 119.914 0.155 0.000 2.287 156 V HA -0.342 3.786 4.120 0.013 0.000 0.248 156 V C 2.459 178.656 176.094 0.171 0.000 1.053 156 V CA 2.225 64.638 62.300 0.187 0.000 1.027 156 V CB -0.461 31.532 31.823 0.283 0.000 0.646 156 V HN 0.511 nan 8.190 nan 0.000 0.447 157 E N -0.222 120.113 120.200 0.226 0.000 2.106 157 E HA -0.226 4.132 4.350 0.013 0.000 0.192 157 E C 2.208 178.883 176.600 0.123 0.000 0.984 157 E CA 1.188 57.699 56.400 0.185 0.000 0.806 157 E CB -0.031 29.803 29.700 0.223 0.000 0.750 157 E HN 0.699 nan 8.360 nan 0.000 0.458 158 E N -0.320 119.947 120.200 0.111 0.000 2.110 158 E HA -0.173 4.185 4.350 0.013 0.000 0.193 158 E C 2.048 178.684 176.600 0.060 0.000 0.988 158 E CA 1.423 57.868 56.400 0.074 0.000 0.804 158 E CB 0.221 29.955 29.700 0.057 0.000 0.745 158 E HN 0.168 nan 8.360 nan 0.000 0.458 159 V N 0.574 120.525 119.914 0.063 0.000 2.500 159 V HA -0.090 4.038 4.120 0.013 0.000 0.243 159 V C 1.974 178.101 176.094 0.055 0.000 1.039 159 V CA 1.001 63.331 62.300 0.051 0.000 1.053 159 V CB -0.055 31.796 31.823 0.046 0.000 0.695 159 V HN 0.222 nan 8.190 nan 0.000 0.463 160 L N -0.013 121.250 121.223 0.067 0.000 2.463 160 L HA 0.364 4.712 4.340 0.013 0.000 0.219 160 L C 1.824 178.731 176.870 0.062 0.000 1.088 160 L CA 0.940 55.818 54.840 0.063 0.000 0.849 160 L CB -0.192 41.906 42.059 0.065 0.000 1.012 160 L HN 0.543 nan 8.230 nan 0.000 0.468 161 G N 1.187 110.030 108.800 0.072 0.000 2.148 161 G HA2 -0.257 3.711 3.960 0.013 0.000 0.254 161 G HA3 -0.257 3.711 3.960 0.013 0.000 0.254 161 G C 0.304 175.248 174.900 0.073 0.000 0.981 161 G CA 0.329 45.470 45.100 0.068 0.000 0.670 161 G HN 0.263 nan 8.290 nan 0.000 0.528 162 V N -0.889 119.077 119.914 0.086 0.000 2.612 162 V HA 0.907 5.035 4.120 0.013 0.000 0.301 162 V C 0.741 176.915 176.094 0.132 0.000 1.046 162 V CA -0.009 62.344 62.300 0.089 0.000 0.946 162 V CB 1.356 33.221 31.823 0.069 0.000 1.003 162 V HN 1.054 nan 8.190 nan 0.000 0.459 163 T N 1.143 115.772 114.554 0.126 0.000 2.849 163 T HA 0.420 4.778 4.350 0.013 0.000 0.284 163 T C -1.680 173.162 174.700 0.238 0.000 1.004 163 T CA -1.375 60.820 62.100 0.158 0.000 1.021 163 T CB 0.991 69.918 68.868 0.099 0.000 1.013 163 T HN 0.562 nan 8.240 nan 0.000 0.527 164 P HA -0.080 nan 4.420 nan 0.000 0.217 164 P C 1.564 179.075 177.300 0.352 0.000 1.148 164 P CA 1.466 64.881 63.100 0.525 0.000 0.828 164 P CB -0.286 31.532 31.700 0.196 0.000 0.783 165 A N -0.182 122.743 122.820 0.175 0.000 2.019 165 A HA -0.186 4.141 4.320 0.013 0.000 0.219 165 A C 1.722 179.370 177.584 0.105 0.000 1.164 165 A CA 1.395 53.500 52.037 0.115 0.000 0.644 165 A CB -0.899 18.140 19.000 0.064 0.000 0.805 165 A HN 0.263 nan 8.150 nan 0.000 0.449 166 E N -0.647 119.616 120.200 0.105 0.000 2.444 166 E HA 0.227 4.585 4.350 0.013 0.000 0.191 166 E C -0.880 175.744 176.600 0.039 0.000 1.041 166 E CA -0.277 56.163 56.400 0.067 0.000 0.883 166 E CB 0.588 30.323 29.700 0.059 0.000 1.024 166 E HN 0.292 nan 8.360 nan 0.000 0.470 167 V N 2.025 121.960 119.914 0.035 0.000 2.459 167 V HA 0.229 4.357 4.120 0.013 0.000 0.295 167 V C -0.620 175.442 176.094 -0.054 0.000 1.029 167 V CA -0.926 61.314 62.300 -0.099 0.000 0.874 167 V CB 1.772 33.330 31.823 -0.442 0.000 0.985 167 V HN 0.109 nan 8.190 nan 0.000 0.438 168 L N 5.722 126.905 121.223 -0.068 0.000 2.262 168 L HA 0.565 4.913 4.340 0.013 0.000 0.288 168 L C -0.900 175.909 176.870 -0.101 0.000 1.035 168 L CA 0.027 54.852 54.840 -0.025 0.000 0.820 168 L CB 0.739 42.776 42.059 -0.036 0.000 1.204 168 L HN 0.538 nan 8.230 nan 0.000 0.424 169 F N 5.351 125.199 119.950 -0.171 0.000 2.408 169 F HA 0.618 5.153 4.527 0.013 0.000 0.344 169 F C -0.483 175.218 175.800 -0.165 0.000 1.112 169 F CA -0.355 57.537 58.000 -0.181 0.000 1.096 169 F CB 1.291 40.280 39.000 -0.018 0.000 1.129 169 F HN 0.204 nan 8.300 nan 0.000 0.486 170 V N 5.037 124.527 119.914 -0.705 0.000 2.417 170 V HA 0.612 4.740 4.120 0.013 0.000 0.291 170 V C -0.534 175.325 176.094 -0.391 0.000 1.024 170 V CA -0.454 61.544 62.300 -0.504 0.000 0.861 170 V CB 1.343 32.684 31.823 -0.803 0.000 0.985 170 V HN 0.779 nan 8.190 nan 0.000 0.436 171 S N 2.514 118.148 115.700 -0.110 0.000 2.535 171 S HA 0.404 4.882 4.470 0.013 0.000 0.272 171 S C 0.488 175.097 174.600 0.014 0.000 1.149 171 S CA -0.314 57.876 58.200 -0.016 0.000 0.888 171 S CB 2.288 65.562 63.200 0.123 0.000 1.110 171 S HN 0.620 nan 8.310 nan 0.000 0.463 172 S N 2.258 117.975 115.700 0.029 0.000 2.524 172 S HA 0.212 4.690 4.470 0.013 0.000 0.216 172 S C 0.348 174.989 174.600 0.069 0.000 0.987 172 S CA -0.096 58.127 58.200 0.037 0.000 0.909 172 S CB -0.139 63.083 63.200 0.036 0.000 0.781 172 S HN 0.654 nan 8.310 nan 0.000 0.521 173 N N 1.553 120.283 118.700 0.051 0.000 2.426 173 N HA 0.210 4.958 4.740 0.013 0.000 0.257 173 N C 1.113 176.595 175.510 -0.047 0.000 1.002 173 N CA 0.013 53.087 53.050 0.040 0.000 0.942 173 N CB 1.582 40.030 38.487 -0.065 0.000 1.112 173 N HN 0.252 nan 8.380 nan 0.000 0.499 174 G N 2.453 111.304 108.800 0.085 0.000 2.513 174 G HA2 -0.317 3.651 3.960 0.013 0.000 0.219 174 G HA3 -0.317 3.651 3.960 0.013 0.000 0.219 174 G C 1.189 176.115 174.900 0.042 0.000 1.160 174 G CA 0.872 46.006 45.100 0.056 0.000 0.767 174 G HN 0.674 nan 8.290 nan 0.000 0.571 175 F N 1.207 121.257 119.950 0.166 0.000 2.216 175 F HA 0.045 4.580 4.527 0.013 0.000 0.300 175 F C 1.774 177.708 175.800 0.224 0.000 1.085 175 F CA 1.384 59.501 58.000 0.194 0.000 1.326 175 F CB -0.513 38.598 39.000 0.185 0.000 1.027 175 F HN 0.171 nan 8.300 nan 0.000 0.497 176 D N 0.872 120.826 120.400 -0.744 0.000 2.162 176 D HA -0.106 4.542 4.640 0.013 0.000 0.203 176 D C 2.208 178.480 176.300 -0.046 0.000 0.967 176 D CA 1.075 54.870 54.000 -0.342 0.000 0.840 176 D CB -0.156 40.399 40.800 -0.408 0.000 0.972 176 D HN 0.172 nan 8.370 nan 0.000 0.482 177 V N 0.366 120.252 119.914 -0.046 0.000 2.332 177 V HA -0.154 3.974 4.120 0.013 0.000 0.248 177 V C 2.508 178.548 176.094 -0.090 0.000 1.055 177 V CA 1.998 64.291 62.300 -0.011 0.000 1.038 177 V CB -0.999 30.814 31.823 -0.016 0.000 0.651 177 V HN 0.364 nan 8.190 nan 0.000 0.450 178 G N -0.249 108.499 108.800 -0.087 0.000 2.418 178 G HA2 -0.133 3.835 3.960 0.013 0.000 0.217 178 G HA3 -0.133 3.835 3.960 0.013 0.000 0.217 178 G C 1.618 176.464 174.900 -0.089 0.000 1.158 178 G CA 0.894 45.941 45.100 -0.088 0.000 0.771 178 G HN 0.588 nan 8.290 nan 0.000 0.545 179 G N 1.013 109.772 108.800 -0.069 0.000 2.402 179 G HA2 0.077 4.045 3.960 0.013 0.000 0.216 179 G HA3 0.077 4.045 3.960 0.013 0.000 0.216 179 G C 2.034 176.398 174.900 -0.894 0.000 1.162 179 G CA 1.491 46.475 45.100 -0.194 0.000 0.777 179 G HN 0.621 nan 8.290 nan 0.000 0.539 180 A N 0.657 122.864 122.820 -1.021 0.000 1.898 180 A HA 0.038 4.366 4.320 0.013 0.000 0.216 180 A C 2.393 179.662 177.584 -0.524 0.000 1.181 180 A CA 1.834 53.214 52.037 -1.094 0.000 0.620 180 A CB -0.261 18.237 19.000 -0.838 0.000 0.819 180 A HN 0.191 nan 8.150 nan 0.000 0.442 181 K N 0.102 120.321 120.400 -0.302 0.000 2.026 181 K HA -0.165 4.163 4.320 0.013 0.000 0.208 181 K C 1.826 178.306 176.600 -0.200 0.000 1.048 181 K CA 1.662 57.839 56.287 -0.184 0.000 0.929 181 K CB -0.784 31.637 32.500 -0.132 0.000 0.713 181 K HN 0.592 nan 8.250 nan 0.000 0.439 182 N N 0.567 119.150 118.700 -0.195 0.000 2.205 182 N HA -0.184 4.564 4.740 0.013 0.000 0.186 182 N C 1.537 176.938 175.510 -0.182 0.000 1.015 182 N CA 1.041 54.003 53.050 -0.146 0.000 0.862 182 N CB -0.286 38.153 38.487 -0.080 0.000 0.986 182 N HN 0.098 nan 8.380 nan 0.000 0.429 183 F N -0.598 119.081 119.950 -0.452 0.000 2.456 183 F HA 0.222 4.757 4.527 0.013 0.000 0.298 183 F C 1.662 177.167 175.800 -0.492 0.000 1.104 183 F CA 1.263 58.961 58.000 -0.503 0.000 1.435 183 F CB 0.092 38.629 39.000 -0.772 0.000 1.078 183 F HN 0.194 nan 8.300 nan 0.000 0.546 184 G N -1.207 107.348 108.800 -0.409 0.000 2.205 184 G HA2 -0.190 3.778 3.960 0.013 0.000 0.180 184 G HA3 -0.190 3.778 3.960 0.013 0.000 0.180 184 G C 0.124 174.983 174.900 -0.069 0.000 1.004 184 G CA -0.350 44.580 45.100 -0.284 0.000 0.670 184 G HN 0.072 nan 8.290 nan 0.000 0.496 185 F N 1.915 121.846 119.950 -0.032 0.000 2.406 185 F HA 0.707 5.242 4.527 0.013 0.000 0.327 185 F C 1.198 176.991 175.800 -0.011 0.000 1.153 185 F CA -0.833 57.172 58.000 0.008 0.000 1.218 185 F CB 1.256 40.264 39.000 0.014 0.000 1.215 185 F HN 0.032 nan 8.300 nan 0.000 0.570 186 S N 0.790 116.635 115.700 0.241 0.000 2.565 186 S HA 0.563 5.041 4.470 0.013 0.000 0.276 186 S C -0.767 173.934 174.600 0.169 0.000 1.326 186 S CA -0.489 57.791 58.200 0.133 0.000 1.045 186 S CB 0.335 63.620 63.200 0.141 0.000 0.918 186 S HN 0.360 nan 8.310 nan 0.000 0.505 187 V N 3.440 123.412 119.914 0.097 0.000 2.588 187 V HA 0.745 4.873 4.120 0.013 0.000 0.304 187 V C -0.062 176.114 176.094 0.137 0.000 1.042 187 V CA -0.830 61.555 62.300 0.141 0.000 0.877 187 V CB 1.559 33.449 31.823 0.111 0.000 0.996 187 V HN 1.029 nan 8.190 nan 0.000 0.425 188 A N 4.757 127.670 122.820 0.156 0.000 2.256 188 A HA 0.715 5.043 4.320 0.013 0.000 0.317 188 A C -0.068 177.553 177.584 0.061 0.000 1.318 188 A CA -0.583 51.552 52.037 0.164 0.000 0.894 188 A CB 0.440 19.505 19.000 0.108 0.000 1.165 188 A HN 0.871 nan 8.150 nan 0.000 0.525 189 R N 2.577 123.114 120.500 0.060 0.000 2.357 189 R HA 0.495 4.843 4.340 0.013 0.000 0.296 189 R C -1.266 175.041 176.300 0.012 0.000 1.052 189 R CA -0.265 55.852 56.100 0.028 0.000 0.988 189 R CB 0.815 31.127 30.300 0.021 0.000 1.025 189 R HN 0.394 nan 8.270 nan 0.000 0.469 190 V N 4.239 124.148 119.914 -0.009 0.000 2.334 190 V HA 0.394 4.522 4.120 0.013 0.000 0.267 190 V C -0.027 176.051 176.094 -0.028 0.000 1.040 190 V CA -0.575 61.706 62.300 -0.033 0.000 0.866 190 V CB 0.974 32.755 31.823 -0.069 0.000 1.019 190 V HN 0.881 nan 8.190 nan 0.000 0.468 191 A N 5.606 128.415 122.820 -0.019 0.000 2.412 191 A HA 0.500 4.828 4.320 0.013 0.000 0.334 191 A C 0.996 178.572 177.584 -0.014 0.000 1.419 191 A CA -0.535 51.499 52.037 -0.005 0.000 0.930 191 A CB 0.159 19.163 19.000 0.007 0.000 1.149 191 A HN 0.829 nan 8.150 nan 0.000 0.515 192 R N 0.864 121.352 120.500 -0.020 0.000 2.276 192 R HA 0.077 4.425 4.340 0.013 0.000 0.196 192 R C -0.255 176.053 176.300 0.014 0.000 0.961 192 R CA 0.260 56.347 56.100 -0.021 0.000 1.024 192 R CB 0.079 30.351 30.300 -0.047 0.000 0.940 192 R HN 0.518 nan 8.270 nan 0.000 0.480 193 L N 1.390 122.630 121.223 0.028 0.000 2.295 193 L HA 0.278 4.626 4.340 0.013 0.000 0.281 193 L C -0.669 176.220 176.870 0.032 0.000 1.018 193 L CA -0.336 54.527 54.840 0.039 0.000 0.841 193 L CB 1.761 43.854 42.059 0.056 0.000 1.218 193 L HN -0.127 nan 8.230 nan 0.000 0.424 194 S N 3.815 119.532 115.700 0.027 0.000 2.537 194 S HA 0.049 4.526 4.470 0.013 0.000 0.286 194 S C 1.126 175.742 174.600 0.026 0.000 1.299 194 S CA -0.290 57.924 58.200 0.023 0.000 1.067 194 S CB 0.781 63.993 63.200 0.020 0.000 0.864 194 S HN 0.751 nan 8.310 nan 0.000 0.494 195 Q N 1.851 121.665 119.800 0.023 0.000 2.112 195 Q HA -0.229 4.119 4.340 0.013 0.000 0.206 195 Q C 2.228 178.242 176.000 0.023 0.000 0.987 195 Q CA 1.679 57.496 55.803 0.024 0.000 0.858 195 Q CB -0.168 28.581 28.738 0.018 0.000 0.905 195 Q HN 0.856 nan 8.270 nan 0.000 0.420 196 E N 0.375 120.587 120.200 0.020 0.000 2.150 196 E HA -0.149 4.209 4.350 0.013 0.000 0.193 196 E C 1.800 178.413 176.600 0.022 0.000 0.985 196 E CA 1.203 57.614 56.400 0.019 0.000 0.814 196 E CB -0.186 29.524 29.700 0.016 0.000 0.752 196 E HN 0.298 nan 8.360 nan 0.000 0.466 197 A N 1.699 124.534 122.820 0.025 0.000 1.897 197 A HA -0.045 4.283 4.320 0.013 0.000 0.215 197 A C 2.263 179.867 177.584 0.033 0.000 1.181 197 A CA 1.183 53.237 52.037 0.029 0.000 0.620 197 A CB -0.614 18.404 19.000 0.030 0.000 0.821 197 A HN 0.262 nan 8.150 nan 0.000 0.443 198 L N 0.008 121.253 121.223 0.036 0.000 2.017 198 L HA -0.078 4.270 4.340 0.013 0.000 0.208 198 L C 2.664 179.554 176.870 0.035 0.000 1.073 198 L CA 2.268 57.132 54.840 0.040 0.000 0.745 198 L CB -0.875 41.211 42.059 0.044 0.000 0.894 198 L HN 0.345 nan 8.230 nan 0.000 0.432 199 A N -0.330 122.507 122.820 0.029 0.000 1.892 199 A HA -0.260 4.068 4.320 0.013 0.000 0.218 199 A C 2.450 180.049 177.584 0.024 0.000 1.188 199 A CA 2.110 54.161 52.037 0.025 0.000 0.631 199 A CB -0.622 18.390 19.000 0.021 0.000 0.822 199 A HN 0.534 nan 8.150 nan 0.000 0.447 200 R N -0.996 119.519 120.500 0.024 0.000 2.115 200 R HA -0.100 4.247 4.340 0.013 0.000 0.230 200 R C 2.278 178.594 176.300 0.027 0.000 1.111 200 R CA 1.285 57.399 56.100 0.023 0.000 0.976 200 R CB -0.247 30.066 30.300 0.022 0.000 0.870 200 R HN 0.788 nan 8.270 nan 0.000 0.445 201 E N 1.058 121.276 120.200 0.031 0.000 2.106 201 E HA -0.144 4.213 4.350 0.013 0.000 0.192 201 E C 1.760 178.382 176.600 0.035 0.000 0.984 201 E CA 0.760 57.182 56.400 0.036 0.000 0.806 201 E CB 0.060 29.786 29.700 0.044 0.000 0.750 201 E HN 0.268 nan 8.360 nan 0.000 0.458 202 L N 0.548 121.791 121.223 0.033 0.000 2.456 202 L HA -0.081 4.267 4.340 0.013 0.000 0.224 202 L C 1.769 178.654 176.870 0.025 0.000 1.148 202 L CA 0.406 55.264 54.840 0.030 0.000 0.825 202 L CB 0.227 42.302 42.059 0.027 0.000 0.937 202 L HN 0.208 nan 8.230 nan 0.000 0.450 203 V N -5.782 114.146 119.914 0.024 0.000 3.253 203 V HA 0.163 4.291 4.120 0.013 0.000 0.320 203 V C 1.495 177.602 176.094 0.021 0.000 1.442 203 V CA 0.319 62.632 62.300 0.021 0.000 1.097 203 V CB 0.249 32.083 31.823 0.018 0.000 1.008 203 V HN 0.302 nan 8.190 nan 0.000 0.463 204 S N 0.360 116.074 115.700 0.024 0.000 2.786 204 S HA 0.582 5.060 4.470 0.013 0.000 0.223 204 S C 1.064 175.679 174.600 0.023 0.000 0.956 204 S CA 0.638 58.852 58.200 0.024 0.000 0.961 204 S CB -0.653 62.563 63.200 0.027 0.000 0.784 204 S HN 1.937 nan 8.310 nan 0.000 0.519 205 G N 0.574 109.387 108.800 0.022 0.000 2.378 205 G HA2 -0.085 3.883 3.960 0.013 0.000 0.198 205 G HA3 -0.085 3.883 3.960 0.013 0.000 0.198 205 G C -0.433 174.481 174.900 0.024 0.000 1.223 205 G CA -0.589 44.523 45.100 0.021 0.000 1.088 205 G HN 0.478 nan 8.290 nan 0.000 0.530 206 T N 1.295 115.863 114.554 0.024 0.000 2.800 206 T HA 0.301 4.659 4.350 0.013 0.000 0.283 206 T C 1.021 175.740 174.700 0.033 0.000 0.999 206 T CA 0.687 62.803 62.100 0.026 0.000 1.176 206 T CB -0.192 68.691 68.868 0.026 0.000 0.973 206 T HN 0.557 nan 8.240 nan 0.000 0.519 207 I N 3.368 123.958 120.570 0.033 0.000 2.436 207 I HA 0.292 4.470 4.170 0.013 0.000 0.289 207 I C 1.059 177.208 176.117 0.054 0.000 1.083 207 I CA -0.531 60.793 61.300 0.039 0.000 1.372 207 I CB 0.241 38.259 38.000 0.030 0.000 1.408 207 I HN 0.649 nan 8.210 nan 0.000 0.516 208 A N 8.763 131.624 122.820 0.068 0.000 2.296 208 A HA 0.420 4.748 4.320 0.013 0.000 0.264 208 A C -1.704 175.961 177.584 0.135 0.000 1.097 208 A CA -1.174 50.918 52.037 0.091 0.000 0.811 208 A CB -0.025 19.028 19.000 0.088 0.000 1.072 208 A HN 0.477 nan 8.150 nan 0.000 0.495 209 P HA -0.181 nan 4.420 nan 0.000 0.208 209 P C 1.719 179.292 177.300 0.455 0.000 1.189 209 P CA 1.070 64.366 63.100 0.327 0.000 0.931 209 P CB -0.059 31.826 31.700 0.308 0.000 0.783 210 L N -0.884 120.537 121.223 0.331 0.000 2.197 210 L HA -0.201 4.147 4.340 0.013 0.000 0.215 210 L C 1.853 178.909 176.870 0.310 0.000 1.095 210 L CA 2.193 57.222 54.840 0.316 0.000 0.764 210 L CB -1.681 40.466 42.059 0.146 0.000 0.897 210 L HN -0.007 nan 8.230 nan 0.000 0.436 211 T N -0.794 113.888 114.554 0.213 0.000 2.777 211 T HA -0.153 4.205 4.350 0.013 0.000 0.266 211 T C 1.918 176.683 174.700 0.108 0.000 1.040 211 T CA 1.649 63.833 62.100 0.139 0.000 1.141 211 T CB -0.180 68.745 68.868 0.095 0.000 0.868 211 T HN 0.232 nan 8.240 nan 0.000 0.444 212 M N 0.705 120.344 119.600 0.066 0.000 2.108 212 M HA 0.017 4.505 4.480 0.013 0.000 0.261 212 M C 1.981 178.172 176.300 -0.182 0.000 1.066 212 M CA 1.513 56.736 55.300 -0.127 0.000 1.107 212 M CB -1.516 30.884 32.600 -0.333 0.000 1.356 212 M HN 0.281 nan 8.290 nan 0.000 0.406 213 F N 0.524 120.513 119.950 0.064 0.000 2.163 213 F HA -0.077 4.455 4.527 0.009 0.000 0.297 213 F C 2.367 178.214 175.800 0.078 0.000 1.094 213 F CA 0.967 59.007 58.000 0.067 0.000 1.290 213 F CB -0.820 38.213 39.000 0.055 0.000 1.017 213 F HN 0.134 nan 8.300 nan 0.000 0.483 214 K N 0.512 121.066 120.400 0.257 0.000 2.074 214 K HA -0.202 4.126 4.320 0.013 0.000 0.209 214 K C 2.320 178.996 176.600 0.127 0.000 1.048 214 K CA 1.457 57.847 56.287 0.171 0.000 0.926 214 K CB -0.612 31.971 32.500 0.139 0.000 0.713 214 K HN 0.261 nan 8.250 nan 0.000 0.444 215 A N 1.081 123.956 122.820 0.091 0.000 1.972 215 A HA -0.100 4.228 4.320 0.013 0.000 0.219 215 A C 2.025 179.648 177.584 0.064 0.000 1.169 215 A CA 1.212 53.284 52.037 0.059 0.000 0.635 215 A CB -0.419 18.596 19.000 0.026 0.000 0.810 215 A HN 0.174 nan 8.150 nan 0.000 0.446 216 L N -2.010 119.254 121.223 0.068 0.000 2.375 216 L HA 0.069 4.417 4.340 0.013 0.000 0.215 216 L C 2.345 179.312 176.870 0.161 0.000 1.108 216 L CA 0.505 55.398 54.840 0.090 0.000 0.830 216 L CB -0.111 41.978 42.059 0.051 0.000 0.959 216 L HN 0.240 nan 8.230 nan 0.000 0.457 217 R N -1.100 119.510 120.500 0.182 0.000 2.517 217 R HA 0.259 4.607 4.340 0.013 0.000 0.265 217 R C 0.970 177.392 176.300 0.203 0.000 0.921 217 R CA 0.194 56.433 56.100 0.231 0.000 1.054 217 R CB 0.712 31.164 30.300 0.254 0.000 1.340 217 R HN 0.201 nan 8.270 nan 0.000 0.551 218 M N 0.934 120.627 119.600 0.155 0.000 2.475 218 M HA 0.263 4.751 4.480 0.013 0.000 0.283 218 M C -0.151 176.204 176.300 0.093 0.000 1.165 218 M CA 0.230 55.605 55.300 0.125 0.000 0.976 218 M CB 0.244 32.912 32.600 0.113 0.000 1.428 218 M HN -0.211 nan 8.290 nan 0.000 0.495 219 R N 0.452 121.007 120.500 0.092 0.000 2.919 219 R HA 0.550 4.898 4.340 0.013 0.000 0.260 219 R C -0.273 176.055 176.300 0.047 0.000 1.067 219 R CA -0.690 55.446 56.100 0.060 0.000 1.003 219 R CB 0.948 31.280 30.300 0.053 0.000 1.192 219 R HN 0.188 nan 8.270 nan 0.000 0.488 220 E N 1.840 122.048 120.200 0.013 0.000 2.392 220 E HA 0.034 4.392 4.350 0.013 0.000 0.264 220 E C -0.351 176.221 176.600 -0.047 0.000 1.024 220 E CA -0.037 56.348 56.400 -0.026 0.000 0.903 220 E CB 0.673 30.346 29.700 -0.044 0.000 0.963 220 E HN 0.151 nan 8.360 nan 0.000 0.432 221 E N 1.535 121.663 120.200 -0.121 0.000 2.283 221 E HA 0.015 4.373 4.350 0.013 0.000 0.278 221 E C 0.932 177.370 176.600 -0.270 0.000 1.027 221 E CA -0.051 56.242 56.400 -0.178 0.000 0.843 221 E CB 1.313 30.831 29.700 -0.302 0.000 1.062 221 E HN 0.650 nan 8.360 nan 0.000 0.401 222 T N -0.568 113.917 114.554 -0.115 0.000 2.962 222 T HA -0.204 4.154 4.350 0.013 0.000 0.270 222 T C 1.694 176.349 174.700 -0.075 0.000 1.088 222 T CA 1.217 63.276 62.100 -0.069 0.000 1.127 222 T CB -0.459 68.415 68.868 0.009 0.000 0.883 222 T HN 0.595 nan 8.240 nan 0.000 0.493 223 Y N 1.829 122.121 120.300 -0.013 0.000 2.519 223 Y HA 0.679 5.236 4.550 0.013 0.000 0.287 223 Y C 1.003 176.887 175.900 -0.026 0.000 1.128 223 Y CA -1.198 56.889 58.100 -0.023 0.000 1.282 223 Y CB -0.686 37.756 38.460 -0.030 0.000 1.027 223 Y HN 0.348 nan 8.280 nan 0.000 0.551 224 A N 1.437 123.826 122.820 -0.718 0.000 2.302 224 A HA 0.253 4.581 4.320 0.013 0.000 0.285 224 A C -0.178 177.269 177.584 -0.228 0.000 1.105 224 A CA -0.677 51.056 52.037 -0.507 0.000 0.816 224 A CB 0.293 18.901 19.000 -0.654 0.000 1.067 224 A HN 0.484 nan 8.150 nan 0.000 0.489 225 E N 0.956 121.067 120.200 -0.147 0.000 2.373 225 E HA 0.404 4.762 4.350 0.013 0.000 0.267 225 E C 0.396 176.923 176.600 -0.121 0.000 1.032 225 E CA -0.198 56.134 56.400 -0.112 0.000 0.889 225 E CB 0.681 30.324 29.700 -0.096 0.000 0.984 225 E HN 0.791 nan 8.360 nan 0.000 0.425 226 A N 5.740 128.497 122.820 -0.105 0.000 2.483 226 A HA 0.236 4.564 4.320 0.013 0.000 0.238 226 A C -2.086 175.435 177.584 -0.105 0.000 1.070 226 A CA -1.047 50.930 52.037 -0.099 0.000 0.770 226 A CB -0.093 18.855 19.000 -0.088 0.000 1.008 226 A HN 0.531 nan 8.150 nan 0.000 0.497 227 P HA 0.171 nan 4.420 nan 0.000 0.274 227 P C -0.600 176.590 177.300 -0.183 0.000 1.237 227 P CA -0.100 62.942 63.100 -0.097 0.000 0.793 227 P CB 0.735 32.409 31.700 -0.043 0.000 0.977 228 D N 0.051 120.270 120.400 -0.302 0.000 2.144 228 D HA -0.010 4.638 4.640 0.013 0.000 0.200 228 D C 0.015 175.770 176.300 -0.908 0.000 0.978 228 D CA 1.706 55.302 54.000 -0.674 0.000 0.833 228 D CB -0.253 39.984 40.800 -0.938 0.000 0.961 228 D HN 0.335 nan 8.370 nan 0.000 0.470 229 F N -0.814 119.127 119.950 -0.015 0.000 2.599 229 F HA 0.541 5.075 4.527 0.013 0.000 0.311 229 F C -0.585 175.202 175.800 -0.022 0.000 1.076 229 F CA -1.380 56.608 58.000 -0.020 0.000 0.937 229 F CB 1.673 40.658 39.000 -0.024 0.000 1.282 229 F HN -0.446 nan 8.300 nan 0.000 0.460 230 V N 2.647 122.661 119.914 0.167 0.000 2.525 230 V HA 0.697 4.825 4.120 0.013 0.000 0.299 230 V C -0.794 175.338 176.094 0.064 0.000 1.034 230 V CA -0.870 61.480 62.300 0.084 0.000 0.863 230 V CB 1.717 33.565 31.823 0.041 0.000 0.999 230 V HN 0.713 nan 8.190 nan 0.000 0.423 231 V N 3.086 123.021 119.914 0.035 0.000 2.815 231 V HA 0.697 4.824 4.120 0.013 0.000 0.314 231 V C -1.937 174.151 176.094 -0.011 0.000 1.064 231 V CA -1.876 60.427 62.300 0.006 0.000 0.952 231 V CB 2.241 34.056 31.823 -0.013 0.000 1.020 231 V HN 0.587 nan 8.190 nan 0.000 0.439 232 P HA 0.313 nan 4.420 nan 0.000 0.240 232 P C 0.245 177.514 177.300 -0.052 0.000 1.190 232 P CA 0.902 63.986 63.100 -0.027 0.000 0.781 232 P CB 0.774 32.465 31.700 -0.016 0.000 0.931 233 A N -0.859 121.929 122.820 -0.054 0.000 2.604 233 A HA 0.421 4.749 4.320 0.013 0.000 0.295 233 A C 0.703 178.253 177.584 -0.057 0.000 1.067 233 A CA -0.564 51.429 52.037 -0.074 0.000 0.683 233 A CB 0.138 19.107 19.000 -0.052 0.000 1.281 233 A HN -0.095 nan 8.150 nan 0.000 0.407 234 L N 1.328 122.513 121.223 -0.064 0.000 2.079 234 L HA -0.123 4.225 4.340 0.013 0.000 0.210 234 L C 2.607 179.475 176.870 -0.004 0.000 1.081 234 L CA 1.885 56.720 54.840 -0.008 0.000 0.752 234 L CB -0.340 41.713 42.059 -0.010 0.000 0.896 234 L HN 0.983 nan 8.230 nan 0.000 0.433 235 G N -0.788 107.998 108.800 -0.024 0.000 2.498 235 G HA2 -0.216 3.752 3.960 0.013 0.000 0.219 235 G HA3 -0.216 3.752 3.960 0.013 0.000 0.219 235 G C 1.068 175.952 174.900 -0.027 0.000 1.119 235 G CA 0.653 45.738 45.100 -0.025 0.000 0.766 235 G HN 0.349 nan 8.290 nan 0.000 0.552 236 D N 0.023 120.405 120.400 -0.030 0.000 2.349 236 D HA 0.078 4.726 4.640 0.013 0.000 0.224 236 D C 2.410 178.677 176.300 -0.055 0.000 1.029 236 D CA -0.053 53.923 54.000 -0.040 0.000 0.879 236 D CB 0.342 41.119 40.800 -0.038 0.000 0.906 236 D HN 0.308 nan 8.370 nan 0.000 0.528 237 L N 0.824 122.023 121.223 -0.040 0.000 2.027 237 L HA -0.081 4.267 4.340 0.013 0.000 0.206 237 L C -0.428 176.400 176.870 -0.070 0.000 1.074 237 L CA 1.227 56.033 54.840 -0.056 0.000 0.745 237 L CB -1.423 40.635 42.059 -0.001 0.000 0.898 237 L HN -0.017 nan 8.230 nan 0.000 0.433 238 P HA -0.205 nan 4.420 nan 0.000 0.215 238 P C 1.477 178.736 177.300 -0.069 0.000 1.157 238 P CA 1.392 64.464 63.100 -0.047 0.000 0.874 238 P CB -0.048 31.631 31.700 -0.036 0.000 0.790 239 R N -0.653 119.805 120.500 -0.069 0.000 2.115 239 R HA -0.101 4.247 4.340 0.013 0.000 0.230 239 R C 2.102 178.335 176.300 -0.112 0.000 1.111 239 R CA 0.851 56.906 56.100 -0.075 0.000 0.976 239 R CB -0.920 29.343 30.300 -0.061 0.000 0.870 239 R HN 0.084 nan 8.270 nan 0.000 0.445 240 L N 0.057 121.189 121.223 -0.152 0.000 2.093 240 L HA -0.087 4.261 4.340 0.013 0.000 0.208 240 L C 1.821 178.514 176.870 -0.295 0.000 1.085 240 L CA 1.458 56.141 54.840 -0.261 0.000 0.755 240 L CB -0.087 41.775 42.059 -0.328 0.000 0.904 240 L HN -0.021 nan 8.230 nan 0.000 0.435 241 V N -0.247 119.541 119.914 -0.209 0.000 2.591 241 V HA -0.134 3.994 4.120 0.013 0.000 0.249 241 V C 2.721 178.748 176.094 -0.112 0.000 1.053 241 V CA 1.025 63.226 62.300 -0.164 0.000 1.068 241 V CB -0.822 30.936 31.823 -0.108 0.000 0.689 241 V HN 0.382 nan 8.190 nan 0.000 0.462 242 R N 1.360 121.803 120.500 -0.094 0.000 2.088 242 R HA -0.090 4.258 4.340 0.013 0.000 0.232 242 R C 1.915 178.177 176.300 -0.063 0.000 1.136 242 R CA 1.609 57.670 56.100 -0.065 0.000 0.926 242 R CB -1.454 28.812 30.300 -0.056 0.000 0.837 242 R HN 0.512 nan 8.270 nan 0.000 0.429 243 G N 0.416 109.170 108.800 -0.076 0.000 3.741 243 G HA2 0.263 4.230 3.960 0.013 0.000 0.263 243 G HA3 0.263 4.230 3.960 0.013 0.000 0.263 243 G C 0.747 175.602 174.900 -0.076 0.000 1.175 243 G CA -0.294 44.769 45.100 -0.061 0.000 1.642 243 G HN 0.193 nan 8.290 nan 0.000 0.644 244 M N 0.522 120.075 119.600 -0.078 0.000 2.935 244 M HA 0.585 5.072 4.480 0.013 0.000 0.213 244 M C 1.568 177.875 176.300 0.012 0.000 1.427 244 M CA 0.261 55.521 55.300 -0.067 0.000 1.367 244 M CB 0.365 32.891 32.600 -0.124 0.000 1.038 244 M HN 0.228 nan 8.290 nan 0.000 0.547 245 A N 0.000 122.826 122.820 0.010 0.000 2.254 245 A HA 0.000 4.328 4.320 0.013 0.000 0.244 245 A CA 0.000 52.052 52.037 0.025 0.000 0.836 245 A CB 0.000 19.014 19.000 0.023 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486