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 3ls4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPTT MAASPGEKIT ITcSASSSIS SNYLHWYQQK PGFSPKLLIY DATA SEQUENCE RTSNLASGVP ARFSGSGSGT SYSLTIGTME AEDVATYYcQ QGSSIPLTFG DATA SEQUENCE AGTKLELKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 I N 1.321 121.880 120.570 -0.019 0.000 2.471 2 I HA 0.209 4.381 4.170 0.004 0.000 0.286 2 I C 0.392 176.503 176.117 -0.010 0.000 1.079 2 I CA -0.386 60.903 61.300 -0.018 0.000 1.398 2 I CB 0.641 38.619 38.000 -0.037 0.000 1.403 2 I HN 0.114 nan 8.210 nan 0.000 0.530 3 V N 7.849 127.765 119.914 0.002 0.000 2.407 3 V HA 0.350 4.473 4.120 0.004 0.000 0.278 3 V C 0.292 176.393 176.094 0.012 0.000 1.037 3 V CA -0.616 61.692 62.300 0.013 0.000 0.900 3 V CB 1.669 33.504 31.823 0.021 0.000 0.983 3 V HN 0.430 nan 8.190 nan 0.000 0.459 4 L N 4.611 125.842 121.223 0.013 0.000 2.287 4 L HA 0.540 4.882 4.340 0.004 0.000 0.287 4 L C 0.063 176.956 176.870 0.038 0.000 1.022 4 L CA -0.173 54.672 54.840 0.008 0.000 0.814 4 L CB 1.684 43.724 42.059 -0.032 0.000 1.217 4 L HN 0.566 nan 8.230 nan 0.000 0.420 5 T N 2.724 117.305 114.554 0.045 0.000 2.788 5 T HA 0.345 4.698 4.350 0.004 0.000 0.296 5 T C -0.258 174.486 174.700 0.072 0.000 1.009 5 T CA -0.562 61.572 62.100 0.058 0.000 0.949 5 T CB 1.122 70.022 68.868 0.052 0.000 0.946 5 T HN 0.482 nan 8.240 nan 0.000 0.453 6 Q N 1.952 121.802 119.800 0.082 0.000 2.222 6 Q HA 0.693 5.036 4.340 0.004 0.000 0.252 6 Q C -0.149 175.912 176.000 0.102 0.000 0.926 6 Q CA -0.718 55.151 55.803 0.110 0.000 0.899 6 Q CB 1.536 30.348 28.738 0.124 0.000 1.250 6 Q HN 0.810 nan 8.270 nan 0.000 0.441 7 S N 0.795 116.566 115.700 0.118 0.000 2.570 7 S HA 0.672 5.145 4.470 0.004 0.000 0.270 7 S C -2.882 171.770 174.600 0.087 0.000 1.149 7 S CA -1.359 56.895 58.200 0.089 0.000 0.837 7 S CB 2.030 65.269 63.200 0.066 0.000 1.124 7 S HN 0.339 nan 8.310 nan 0.000 0.465 8 P HA 0.291 nan 4.420 nan 0.000 0.277 8 P C 0.501 177.834 177.300 0.055 0.000 1.271 8 P CA -0.240 62.890 63.100 0.050 0.000 0.795 8 P CB 0.271 31.992 31.700 0.035 0.000 1.101 9 T N -1.516 113.063 114.554 0.042 0.000 2.788 9 T HA -0.019 4.333 4.350 0.004 0.000 0.268 9 T C 0.870 175.592 174.700 0.036 0.000 1.044 9 T CA 1.618 63.740 62.100 0.037 0.000 1.139 9 T CB -0.262 68.620 68.868 0.023 0.000 0.867 9 T HN 0.507 nan 8.240 nan 0.000 0.454 10 T N 0.326 114.901 114.554 0.034 0.000 2.932 10 T HA 0.634 4.986 4.350 0.004 0.000 0.318 10 T C -1.885 172.840 174.700 0.042 0.000 1.265 10 T CA -0.702 61.422 62.100 0.039 0.000 1.036 10 T CB 1.538 70.418 68.868 0.020 0.000 1.209 10 T HN 0.187 nan 8.240 nan 0.000 0.484 11 M N 3.360 122.995 119.600 0.057 0.000 2.365 11 M HA 0.762 5.245 4.480 0.004 0.000 0.287 11 M C -1.994 174.349 176.300 0.073 0.000 1.154 11 M CA -0.581 54.750 55.300 0.051 0.000 0.941 11 M CB 1.784 34.406 32.600 0.036 0.000 1.704 11 M HN 0.709 nan 8.290 nan 0.000 0.479 12 A N 3.125 125.989 122.820 0.074 0.000 2.331 12 A HA 0.990 5.312 4.320 0.004 0.000 0.320 12 A C -1.270 176.359 177.584 0.075 0.000 1.138 12 A CA -0.363 51.738 52.037 0.108 0.000 0.790 12 A CB 1.377 20.469 19.000 0.154 0.000 1.206 12 A HN 1.094 nan 8.150 nan 0.000 0.470 13 A N 1.582 124.441 122.820 0.065 0.000 2.422 13 A HA 0.746 5.069 4.320 0.004 0.000 0.302 13 A C 0.039 177.633 177.584 0.017 0.000 1.041 13 A CA -0.429 51.623 52.037 0.025 0.000 0.708 13 A CB 1.114 20.111 19.000 -0.004 0.000 1.257 13 A HN 0.910 nan 8.150 nan 0.000 0.414 14 S N 2.551 118.253 115.700 0.003 0.000 2.576 14 S HA 0.405 4.878 4.470 0.004 0.000 0.276 14 S C -2.378 172.206 174.600 -0.027 0.000 1.339 14 S CA -0.458 57.735 58.200 -0.012 0.000 1.039 14 S CB 0.196 63.389 63.200 -0.011 0.000 0.902 14 S HN 0.566 nan 8.310 nan 0.000 0.516 15 P HA 0.153 nan 4.420 nan 0.000 0.264 15 P C 0.923 178.198 177.300 -0.041 0.000 1.183 15 P CA 0.889 63.965 63.100 -0.040 0.000 0.763 15 P CB 0.139 31.815 31.700 -0.040 0.000 0.807 16 G N 1.297 110.067 108.800 -0.050 0.000 2.205 16 G HA2 -0.276 3.687 3.960 0.004 0.000 0.261 16 G HA3 -0.276 3.687 3.960 0.004 0.000 0.261 16 G C 0.189 175.053 174.900 -0.059 0.000 0.980 16 G CA 0.101 45.169 45.100 -0.053 0.000 0.632 16 G HN 0.648 nan 8.290 nan 0.000 0.533 17 E N 0.655 120.820 120.200 -0.058 0.000 2.331 17 E HA 0.503 4.856 4.350 0.004 0.000 0.272 17 E C 0.348 176.899 176.600 -0.080 0.000 1.036 17 E CA -0.692 55.674 56.400 -0.057 0.000 0.864 17 E CB 0.445 30.119 29.700 -0.043 0.000 1.035 17 E HN 0.282 nan 8.360 nan 0.000 0.408 18 K N 4.436 124.789 120.400 -0.078 0.000 2.276 18 K HA 0.228 4.551 4.320 0.004 0.000 0.283 18 K C -0.946 175.596 176.600 -0.098 0.000 1.044 18 K CA -0.478 55.749 56.287 -0.099 0.000 0.944 18 K CB 0.518 32.967 32.500 -0.085 0.000 1.012 18 K HN 0.363 nan 8.250 nan 0.000 0.472 19 I N 3.506 123.997 120.570 -0.132 0.000 2.498 19 I HA 0.265 4.438 4.170 0.004 0.000 0.290 19 I C -0.591 175.436 176.117 -0.151 0.000 1.032 19 I CA -0.524 60.697 61.300 -0.132 0.000 1.073 19 I CB 1.792 39.696 38.000 -0.160 0.000 1.251 19 I HN 0.637 nan 8.210 nan 0.000 0.426 20 T N 7.306 121.791 114.554 -0.114 0.000 2.879 20 T HA 0.684 5.037 4.350 0.004 0.000 0.290 20 T C -0.192 174.458 174.700 -0.083 0.000 0.993 20 T CA -0.424 61.607 62.100 -0.115 0.000 0.975 20 T CB 1.667 70.487 68.868 -0.080 0.000 0.981 20 T HN 0.496 nan 8.240 nan 0.000 0.439 21 I N 0.801 121.309 120.570 -0.103 0.000 2.740 21 I HA 0.909 5.081 4.170 0.004 0.000 0.303 21 I C -0.320 175.858 176.117 0.102 0.000 1.044 21 I CA -0.875 60.422 61.300 -0.007 0.000 1.064 21 I CB 2.547 40.543 38.000 -0.006 0.000 1.249 21 I HN 0.638 nan 8.210 nan 0.000 0.433 22 T N 1.604 116.284 114.554 0.210 0.000 2.893 22 T HA 0.539 4.892 4.350 0.004 0.000 0.291 22 T C -0.922 173.983 174.700 0.341 0.000 1.028 22 T CA -0.720 61.545 62.100 0.275 0.000 0.995 22 T CB 1.414 70.374 68.868 0.154 0.000 1.051 22 T HN 0.873 nan 8.240 nan 0.000 0.470 23 c N 2.726 121.541 118.600 0.359 0.000 2.346 23 c HA 0.807 5.380 4.570 0.004 0.000 0.326 23 c C -0.013 174.191 174.090 0.191 0.000 1.224 23 c CA -0.303 56.148 56.329 0.204 0.000 1.408 23 c CB 0.038 42.557 42.510 0.017 0.000 2.089 23 c HN 1.037 nan 8.230 nan 0.000 0.456 24 S N 4.327 120.102 115.700 0.125 0.000 2.498 24 S HA 0.799 5.272 4.470 0.004 0.000 0.317 24 S C -0.127 174.524 174.600 0.086 0.000 1.090 24 S CA -0.178 58.092 58.200 0.116 0.000 1.089 24 S CB 1.046 64.298 63.200 0.086 0.000 0.997 24 S HN 1.251 nan 8.310 nan 0.000 0.470 25 A N 3.209 126.091 122.820 0.103 0.000 2.303 25 A HA 0.574 4.897 4.320 0.004 0.000 0.317 25 A C 1.262 178.877 177.584 0.052 0.000 1.149 25 A CA -0.153 51.924 52.037 0.068 0.000 0.822 25 A CB 0.596 19.648 19.000 0.086 0.000 1.131 25 A HN 1.209 nan 8.150 nan 0.000 0.493 26 S N 0.975 116.695 115.700 0.033 0.000 2.402 26 S HA 0.010 4.483 4.470 0.004 0.000 0.229 26 S C 0.759 175.374 174.600 0.026 0.000 1.021 26 S CA 1.118 59.334 58.200 0.026 0.000 0.974 26 S CB -0.387 62.824 63.200 0.018 0.000 0.800 26 S HN 0.893 nan 8.310 nan 0.000 0.484 27 S N 0.452 116.169 115.700 0.028 0.000 2.595 27 S HA 0.593 5.065 4.470 0.004 0.000 0.281 27 S C -0.582 174.044 174.600 0.043 0.000 1.117 27 S CA -0.784 57.433 58.200 0.027 0.000 0.873 27 S CB 1.637 64.847 63.200 0.016 0.000 1.108 27 S HN 0.258 nan 8.310 nan 0.000 0.477 28 S N 1.255 116.982 115.700 0.044 0.000 2.563 28 S HA 0.229 4.702 4.470 0.004 0.000 0.294 28 S C 0.001 174.643 174.600 0.070 0.000 1.279 28 S CA -0.364 57.873 58.200 0.063 0.000 1.069 28 S CB -1.011 62.217 63.200 0.045 0.000 0.828 28 S HN 0.599 nan 8.310 nan 0.000 0.497 29 I N 1.569 122.208 120.570 0.115 0.000 2.892 29 I HA 0.633 4.806 4.170 0.004 0.000 0.306 29 I C -0.113 176.092 176.117 0.147 0.000 1.078 29 I CA -0.971 60.383 61.300 0.091 0.000 1.032 29 I CB 1.967 39.989 38.000 0.036 0.000 1.229 29 I HN 0.532 nan 8.210 nan 0.000 0.435 30 S N 2.081 117.861 115.700 0.133 0.000 2.531 30 S HA 0.136 4.609 4.470 0.004 0.000 0.279 30 S C 1.210 175.915 174.600 0.175 0.000 1.305 30 S CA 0.102 58.419 58.200 0.195 0.000 1.058 30 S CB 0.815 64.195 63.200 0.300 0.000 0.899 30 S HN 0.855 nan 8.310 nan 0.000 0.493 31 S N 3.821 119.626 115.700 0.175 0.000 2.489 31 S HA -0.045 4.428 4.470 0.004 0.000 0.228 31 S C 1.077 175.665 174.600 -0.021 0.000 0.995 31 S CA 0.738 59.031 58.200 0.155 0.000 0.934 31 S CB -0.665 62.707 63.200 0.287 0.000 0.771 31 S HN 0.863 nan 8.310 nan 0.000 0.522 32 N N 0.208 118.842 118.700 -0.110 0.000 2.512 32 N HA 0.062 4.805 4.740 0.004 0.000 0.183 32 N C -0.216 174.955 175.510 -0.566 0.000 1.073 32 N CA 0.712 53.553 53.050 -0.348 0.000 0.911 32 N CB -0.159 38.037 38.487 -0.486 0.000 0.964 32 N HN 0.570 nan 8.380 nan 0.000 0.447 33 Y N 0.095 120.326 120.300 -0.115 0.000 2.713 33 Y HA 0.355 4.908 4.550 0.005 0.000 0.269 33 Y C -0.320 175.175 175.900 -0.675 0.000 1.106 33 Y CA -0.477 57.467 58.100 -0.260 0.000 1.174 33 Y CB 0.692 39.086 38.460 -0.111 0.000 1.186 33 Y HN 0.002 nan 8.280 nan 0.000 0.555 34 L N 2.574 123.356 121.223 -0.736 0.000 2.343 34 L HA 0.511 4.854 4.340 0.004 0.000 0.278 34 L C -1.321 175.145 176.870 -0.673 0.000 0.996 34 L CA -0.181 54.195 54.840 -0.772 0.000 0.831 34 L CB 0.692 42.266 42.059 -0.809 0.000 1.232 34 L HN 0.266 nan 8.230 nan 0.000 0.413 35 H N 2.781 121.727 119.070 -0.207 0.000 2.894 35 H HA 0.431 4.989 4.556 0.004 0.000 0.368 35 H C -1.576 173.575 175.328 -0.294 0.000 1.181 35 H CA -0.507 55.458 56.048 -0.139 0.000 1.146 35 H CB 1.586 31.270 29.762 -0.129 0.000 1.839 35 H HN 0.542 nan 8.280 nan 0.000 0.557 36 W N 0.669 121.896 121.300 -0.123 0.000 2.736 36 W HA 0.485 5.148 4.660 0.005 0.000 0.335 36 W C -1.061 175.272 176.519 -0.310 0.000 1.059 36 W CA -0.481 56.835 57.345 -0.048 0.000 1.226 36 W CB 1.213 30.709 29.460 0.059 0.000 1.416 36 W HN 0.361 nan 8.180 nan 0.000 0.505 37 Y N 0.950 121.535 120.300 0.475 0.000 2.499 37 Y HA 0.418 4.971 4.550 0.005 0.000 0.347 37 Y C -0.097 175.975 175.900 0.286 0.000 0.987 37 Y CA -1.405 56.893 58.100 0.329 0.000 1.044 37 Y CB 2.116 40.750 38.460 0.291 0.000 1.245 37 Y HN 0.300 nan 8.280 nan 0.000 0.461 38 Q N 2.543 122.479 119.800 0.226 0.000 2.333 38 Q HA 0.393 4.736 4.340 0.004 0.000 0.267 38 Q C -1.568 174.424 176.000 -0.014 0.000 1.012 38 Q CA -0.861 54.886 55.803 -0.094 0.000 0.824 38 Q CB 1.902 30.511 28.738 -0.215 0.000 1.290 38 Q HN 0.816 nan 8.270 nan 0.000 0.449 39 Q N 3.610 123.372 119.800 -0.064 0.000 2.320 39 Q HA 0.340 4.683 4.340 0.004 0.000 0.268 39 Q C -1.482 174.506 176.000 -0.020 0.000 1.023 39 Q CA -0.510 55.316 55.803 0.039 0.000 0.744 39 Q CB 1.431 30.280 28.738 0.185 0.000 1.246 39 Q HN 0.500 nan 8.270 nan 0.000 0.462 40 K N 4.068 124.454 120.400 -0.024 0.000 2.174 40 K HA 0.373 4.696 4.320 0.004 0.000 0.275 40 K C -2.400 174.280 176.600 0.134 0.000 1.015 40 K CA -1.807 54.458 56.287 -0.036 0.000 0.933 40 K CB 0.793 33.144 32.500 -0.248 0.000 1.025 40 K HN 0.406 nan 8.250 nan 0.000 0.463 41 P HA -0.057 nan 4.420 nan 0.000 0.264 41 P C 0.453 177.932 177.300 0.299 0.000 1.183 41 P CA 0.628 63.833 63.100 0.175 0.000 0.763 41 P CB 0.464 32.240 31.700 0.127 0.000 0.807 42 G N 0.596 109.508 108.800 0.187 0.000 2.166 42 G HA2 -0.263 3.699 3.960 0.004 0.000 0.260 42 G HA3 -0.263 3.699 3.960 0.004 0.000 0.260 42 G C -0.202 174.664 174.900 -0.056 0.000 0.986 42 G CA -0.086 45.058 45.100 0.073 0.000 0.683 42 G HN 0.408 nan 8.290 nan 0.000 0.527 43 F N 0.090 120.043 119.950 0.006 0.000 2.631 43 F HA 0.738 5.267 4.527 0.004 0.000 0.328 43 F C 0.803 176.601 175.800 -0.003 0.000 1.067 43 F CA -0.680 57.320 58.000 0.001 0.000 0.969 43 F CB 1.476 40.478 39.000 0.004 0.000 1.332 43 F HN -0.001 nan 8.300 nan 0.000 0.490 44 S N 1.269 117.079 115.700 0.184 0.000 2.603 44 S HA 0.379 4.852 4.470 0.004 0.000 0.268 44 S C -2.493 172.168 174.600 0.100 0.000 1.317 44 S CA -0.905 57.347 58.200 0.086 0.000 1.012 44 S CB 0.491 63.721 63.200 0.050 0.000 0.926 44 S HN 0.202 nan 8.310 nan 0.000 0.539 45 P HA 0.193 nan 4.420 nan 0.000 0.269 45 P C -0.737 176.637 177.300 0.125 0.000 1.217 45 P CA -0.235 62.914 63.100 0.082 0.000 0.783 45 P CB 0.309 31.994 31.700 -0.025 0.000 0.898 46 K N 1.598 122.111 120.400 0.189 0.000 2.422 46 K HA 0.517 4.840 4.320 0.004 0.000 0.251 46 K C -1.126 175.644 176.600 0.282 0.000 0.933 46 K CA -1.136 55.264 56.287 0.189 0.000 0.798 46 K CB 1.049 33.602 32.500 0.087 0.000 1.238 46 K HN 0.142 nan 8.250 nan 0.000 0.428 47 L N 3.843 125.222 121.223 0.259 0.000 2.540 47 L HA 0.084 4.427 4.340 0.004 0.000 0.276 47 L C 0.035 176.900 176.870 -0.008 0.000 1.212 47 L CA 0.297 55.177 54.840 0.067 0.000 0.893 47 L CB 0.685 42.761 42.059 0.030 0.000 1.138 47 L HN 0.981 nan 8.230 nan 0.000 0.491 48 L N 5.778 126.961 121.223 -0.067 0.000 2.588 48 L HA 0.512 4.854 4.340 0.004 0.000 0.194 48 L C 0.032 176.888 176.870 -0.024 0.000 1.070 48 L CA 0.592 55.396 54.840 -0.061 0.000 0.852 48 L CB 0.379 42.418 42.059 -0.032 0.000 1.199 48 L HN 0.513 nan 8.230 nan 0.000 0.486 49 I N 0.256 120.856 120.570 0.051 0.000 2.569 49 I HA 0.280 4.452 4.170 0.004 0.000 0.290 49 I C -1.470 174.763 176.117 0.193 0.000 1.088 49 I CA -0.919 60.440 61.300 0.099 0.000 1.047 49 I CB 1.929 39.997 38.000 0.113 0.000 1.237 49 I HN 0.099 nan 8.210 nan 0.000 0.421 50 Y N 2.932 123.271 120.300 0.065 0.000 2.509 50 Y HA 0.668 5.221 4.550 0.004 0.000 0.341 50 Y C 0.526 176.545 175.900 0.198 0.000 1.038 50 Y CA -1.508 56.674 58.100 0.137 0.000 1.089 50 Y CB 1.140 39.553 38.460 -0.080 0.000 1.241 50 Y HN 0.579 nan 8.280 nan 0.000 0.468 51 R N 2.600 123.360 120.500 0.433 0.000 3.205 51 R HA -0.248 4.094 4.340 0.004 0.000 0.249 51 R C 0.232 176.549 176.300 0.028 0.000 0.937 51 R CA 1.039 57.209 56.100 0.117 0.000 0.641 51 R CB -1.659 28.676 30.300 0.059 0.000 1.114 51 R HN 1.223 nan 8.270 nan 0.000 0.451 52 T N -2.983 111.619 114.554 0.080 0.000 12.001 52 T HA -0.375 3.978 4.350 0.004 0.000 0.418 52 T C 0.816 175.600 174.700 0.140 0.000 1.451 52 T CA 2.676 64.882 62.100 0.175 0.000 2.406 52 T CB -0.935 68.069 68.868 0.227 0.000 2.860 52 T HN 0.865 nan 8.240 nan 0.000 0.883 53 S N -0.367 115.339 115.700 0.011 0.000 2.817 53 S HA 0.268 4.741 4.470 0.004 0.000 0.262 53 S C -0.217 174.302 174.600 -0.136 0.000 1.051 53 S CA -0.537 57.641 58.200 -0.038 0.000 1.185 53 S CB 0.344 63.532 63.200 -0.020 0.000 1.152 53 S HN 0.554 nan 8.310 nan 0.000 0.653 54 N N 2.657 121.180 118.700 -0.294 0.000 2.408 54 N HA 0.341 5.084 4.740 0.004 0.000 0.257 54 N C -0.742 174.521 175.510 -0.413 0.000 1.064 54 N CA -0.175 52.572 53.050 -0.506 0.000 0.952 54 N CB 1.062 38.855 38.487 -1.157 0.000 1.093 54 N HN 0.399 nan 8.380 nan 0.000 0.490 55 L N 2.188 123.305 121.223 -0.176 0.000 2.416 55 L HA 0.237 4.580 4.340 0.004 0.000 0.272 55 L C 1.164 178.075 176.870 0.068 0.000 1.161 55 L CA -0.396 54.415 54.840 -0.048 0.000 0.845 55 L CB 0.515 42.571 42.059 -0.004 0.000 1.119 55 L HN 0.464 nan 8.230 nan 0.000 0.464 56 A N 2.799 125.694 122.820 0.126 0.000 2.249 56 A HA 0.306 4.628 4.320 0.004 0.000 0.281 56 A C 0.406 178.044 177.584 0.090 0.000 1.127 56 A CA -0.314 51.843 52.037 0.200 0.000 0.833 56 A CB 0.599 19.677 19.000 0.131 0.000 1.140 56 A HN 0.668 nan 8.150 nan 0.000 0.502 57 S N -1.229 114.509 115.700 0.063 0.000 2.552 57 S HA 0.390 4.863 4.470 0.004 0.000 0.289 57 S C 1.437 176.046 174.600 0.016 0.000 1.304 57 S CA 1.129 59.349 58.200 0.033 0.000 1.063 57 S CB -0.284 62.925 63.200 0.015 0.000 0.848 57 S HN 2.451 nan 8.310 nan 0.000 0.499 58 G N 2.804 111.614 108.800 0.017 0.000 2.245 58 G HA2 -0.250 3.712 3.960 0.004 0.000 0.264 58 G HA3 -0.250 3.712 3.960 0.004 0.000 0.264 58 G C 0.180 175.084 174.900 0.008 0.000 0.985 58 G CA 0.210 45.316 45.100 0.011 0.000 0.625 58 G HN 1.099 nan 8.290 nan 0.000 0.536 59 V N 3.391 123.302 119.914 -0.004 0.000 2.470 59 V HA 0.385 4.508 4.120 0.004 0.000 0.276 59 V C -0.897 175.239 176.094 0.070 0.000 1.040 59 V CA -0.956 61.328 62.300 -0.027 0.000 1.008 59 V CB 0.890 32.650 31.823 -0.106 0.000 0.990 59 V HN 0.248 nan 8.190 nan 0.000 0.477 60 P HA 0.200 nan 4.420 nan 0.000 0.272 60 P C 0.542 177.958 177.300 0.193 0.000 1.240 60 P CA -0.319 62.883 63.100 0.170 0.000 0.791 60 P CB 0.728 32.546 31.700 0.196 0.000 0.978 61 A N 1.935 124.815 122.820 0.101 0.000 2.168 61 A HA -0.142 4.181 4.320 0.004 0.000 0.215 61 A C 1.842 179.449 177.584 0.037 0.000 1.152 61 A CA 0.824 52.900 52.037 0.066 0.000 0.716 61 A CB -0.869 18.147 19.000 0.028 0.000 0.794 61 A HN 0.653 nan 8.150 nan 0.000 0.465 62 R N -1.803 118.699 120.500 0.004 0.000 2.285 62 R HA 0.074 4.416 4.340 0.004 0.000 0.213 62 R C -0.363 175.804 176.300 -0.222 0.000 1.068 62 R CA 0.241 56.264 56.100 -0.128 0.000 1.004 62 R CB -0.513 29.664 30.300 -0.205 0.000 0.873 62 R HN 0.328 nan 8.270 nan 0.000 0.467 63 F N 1.698 121.608 119.950 -0.066 0.000 2.389 63 F HA 0.289 4.819 4.527 0.004 0.000 0.337 63 F C 0.835 176.570 175.800 -0.108 0.000 1.112 63 F CA 0.192 58.133 58.000 -0.098 0.000 1.192 63 F CB 1.472 40.428 39.000 -0.074 0.000 1.185 63 F HN 0.154 nan 8.300 nan 0.000 0.552 64 S N 0.731 116.452 115.700 0.036 0.000 2.643 64 S HA 0.913 5.385 4.470 0.004 0.000 0.270 64 S C -0.868 173.669 174.600 -0.104 0.000 1.166 64 S CA -0.556 57.627 58.200 -0.028 0.000 0.815 64 S CB 1.618 64.791 63.200 -0.045 0.000 1.139 64 S HN 1.059 nan 8.310 nan 0.000 0.472 65 G N -0.174 108.572 108.800 -0.089 0.000 2.690 65 G HA2 0.801 4.764 3.960 0.004 0.000 0.293 65 G HA3 0.801 4.764 3.960 0.004 0.000 0.293 65 G C -0.883 174.018 174.900 0.002 0.000 1.399 65 G CA -0.152 44.888 45.100 -0.101 0.000 0.890 65 G HN 1.896 nan 8.290 nan 0.000 0.485 66 S N -1.256 114.486 115.700 0.069 0.000 2.636 66 S HA 0.970 5.443 4.470 0.004 0.000 0.268 66 S C -0.100 174.574 174.600 0.123 0.000 1.159 66 S CA 0.268 58.518 58.200 0.084 0.000 0.815 66 S CB 1.523 64.731 63.200 0.013 0.000 1.130 66 S HN 2.742 nan 8.310 nan 0.000 0.471 67 G N -0.096 108.710 108.800 0.011 0.000 2.359 67 G HA2 0.535 4.498 3.960 0.004 0.000 0.303 67 G HA3 0.535 4.498 3.960 0.004 0.000 0.303 67 G C -0.688 174.007 174.900 -0.342 0.000 1.293 67 G CA 0.393 45.349 45.100 -0.240 0.000 0.964 67 G HN 2.487 nan 8.290 nan 0.000 0.531 68 S N -2.066 113.199 115.700 -0.724 0.000 2.645 68 S HA 0.882 5.355 4.470 0.004 0.000 0.268 68 S C 0.973 175.311 174.600 -0.436 0.000 1.110 68 S CA 0.694 58.639 58.200 -0.425 0.000 0.823 68 S CB 1.012 64.145 63.200 -0.111 0.000 1.091 68 S HN 3.106 nan 8.310 nan 0.000 0.466 69 G N 1.404 110.149 108.800 -0.091 0.000 2.557 69 G HA2 -0.282 3.681 3.960 0.004 0.000 0.292 69 G HA3 -0.282 3.681 3.960 0.004 0.000 0.292 69 G C 0.797 175.736 174.900 0.064 0.000 1.162 69 G CA 1.382 46.469 45.100 -0.021 0.000 0.964 69 G HN 2.353 nan 8.290 nan 0.000 0.541 70 T N -2.661 111.897 114.554 0.006 0.000 3.092 70 T HA 0.625 4.978 4.350 0.004 0.000 0.258 70 T C 0.482 175.236 174.700 0.090 0.000 1.031 70 T CA 1.246 63.400 62.100 0.089 0.000 0.925 70 T CB 0.510 69.407 68.868 0.049 0.000 1.036 70 T HN 1.548 nan 8.240 nan 0.000 0.544 71 S N 0.370 116.001 115.700 -0.116 0.000 2.720 71 S HA 0.663 5.135 4.470 0.004 0.000 0.278 71 S C -1.971 172.426 174.600 -0.339 0.000 1.172 71 S CA -0.670 57.473 58.200 -0.094 0.000 1.019 71 S CB 0.642 63.794 63.200 -0.080 0.000 1.049 71 S HN 0.368 nan 8.310 nan 0.000 0.483 72 Y N 1.440 121.813 120.300 0.121 0.000 2.576 72 Y HA 0.728 5.280 4.550 0.004 0.000 0.346 72 Y C 0.281 176.359 175.900 0.297 0.000 1.018 72 Y CA -0.672 57.548 58.100 0.200 0.000 1.050 72 Y CB 2.327 40.926 38.460 0.232 0.000 1.280 72 Y HN 0.662 nan 8.280 nan 0.000 0.474 73 S N 1.644 117.593 115.700 0.415 0.000 2.556 73 S HA 0.773 5.246 4.470 0.004 0.000 0.271 73 S C -1.966 172.567 174.600 -0.113 0.000 1.135 73 S CA -0.872 57.455 58.200 0.212 0.000 0.858 73 S CB 1.839 65.080 63.200 0.068 0.000 1.114 73 S HN 0.807 nan 8.310 nan 0.000 0.468 74 L N 1.488 122.415 121.223 -0.494 0.000 2.346 74 L HA 0.799 5.141 4.340 0.004 0.000 0.276 74 L C -1.212 175.416 176.870 -0.404 0.000 1.006 74 L CA -0.088 54.307 54.840 -0.741 0.000 0.817 74 L CB 2.097 43.281 42.059 -1.458 0.000 1.272 74 L HN 0.922 nan 8.230 nan 0.000 0.421 75 T N 5.734 120.111 114.554 -0.295 0.000 2.848 75 T HA 0.553 4.906 4.350 0.004 0.000 0.285 75 T C -0.429 174.103 174.700 -0.280 0.000 0.995 75 T CA -0.270 61.686 62.100 -0.239 0.000 0.970 75 T CB 1.342 70.109 68.868 -0.168 0.000 0.976 75 T HN 0.376 nan 8.240 nan 0.000 0.441 76 I N 2.599 122.959 120.570 -0.350 0.000 2.330 76 I HA 0.332 4.505 4.170 0.004 0.000 0.289 76 I C 1.577 177.503 176.117 -0.319 0.000 1.001 76 I CA -0.651 60.353 61.300 -0.492 0.000 1.193 76 I CB 1.579 39.216 38.000 -0.605 0.000 1.345 76 I HN 0.846 nan 8.210 nan 0.000 0.461 77 G N 4.554 113.186 108.800 -0.281 0.000 2.418 77 G HA2 -0.121 3.842 3.960 0.004 0.000 0.217 77 G HA3 -0.121 3.842 3.960 0.004 0.000 0.217 77 G C 0.642 175.447 174.900 -0.159 0.000 1.158 77 G CA 0.985 45.976 45.100 -0.181 0.000 0.771 77 G HN 0.616 nan 8.290 nan 0.000 0.545 78 T N -2.655 111.790 114.554 -0.182 0.000 2.965 78 T HA 0.550 4.902 4.350 0.004 0.000 0.306 78 T C -0.375 174.229 174.700 -0.160 0.000 0.991 78 T CA -0.812 61.204 62.100 -0.139 0.000 1.001 78 T CB 1.767 70.574 68.868 -0.103 0.000 0.984 78 T HN 0.075 nan 8.240 nan 0.000 0.446 79 M N 3.717 123.235 119.600 -0.138 0.000 2.261 79 M HA 0.251 4.734 4.480 0.004 0.000 0.350 79 M C -0.298 175.954 176.300 -0.080 0.000 1.343 79 M CA 0.955 56.185 55.300 -0.117 0.000 1.003 79 M CB -0.030 32.523 32.600 -0.078 0.000 1.848 79 M HN 0.618 nan 8.290 nan 0.000 0.456 80 E N 3.377 123.539 120.200 -0.062 0.000 2.299 80 E HA 0.494 4.846 4.350 0.004 0.000 0.265 80 E C 0.254 176.851 176.600 -0.005 0.000 0.911 80 E CA -0.029 56.352 56.400 -0.031 0.000 0.789 80 E CB 1.444 31.131 29.700 -0.021 0.000 1.246 80 E HN 0.767 nan 8.360 nan 0.000 0.427 81 A N 1.409 124.224 122.820 -0.008 0.000 1.933 81 A HA -0.224 4.098 4.320 0.004 0.000 0.218 81 A C 1.668 179.260 177.584 0.013 0.000 1.175 81 A CA 2.030 54.064 52.037 -0.004 0.000 0.628 81 A CB -0.630 18.359 19.000 -0.019 0.000 0.814 81 A HN 0.705 nan 8.150 nan 0.000 0.444 82 E N -0.378 119.834 120.200 0.019 0.000 2.409 82 E HA -0.163 4.189 4.350 0.004 0.000 0.198 82 E C 0.177 176.822 176.600 0.075 0.000 1.024 82 E CA 1.091 57.506 56.400 0.026 0.000 0.861 82 E CB -0.254 29.460 29.700 0.023 0.000 0.788 82 E HN 0.449 nan 8.360 nan 0.000 0.521 83 D N 0.955 121.424 120.400 0.114 0.000 2.340 83 D HA 0.037 4.680 4.640 0.004 0.000 0.220 83 D C -0.048 176.400 176.300 0.246 0.000 1.039 83 D CA 0.102 54.242 54.000 0.233 0.000 0.866 83 D CB 0.435 41.342 40.800 0.179 0.000 0.913 83 D HN 0.031 nan 8.370 nan 0.000 0.523 84 V N 1.259 121.253 119.914 0.133 0.000 2.485 84 V HA 0.428 4.551 4.120 0.004 0.000 0.287 84 V C 0.548 176.698 176.094 0.094 0.000 1.022 84 V CA 0.246 62.619 62.300 0.121 0.000 1.067 84 V CB 0.238 32.098 31.823 0.061 0.000 0.967 84 V HN 0.274 nan 8.190 nan 0.000 0.479 85 A N 4.566 127.456 122.820 0.118 0.000 2.456 85 A HA 0.672 4.995 4.320 0.004 0.000 0.294 85 A C -0.515 177.048 177.584 -0.034 0.000 1.057 85 A CA -0.641 51.372 52.037 -0.041 0.000 0.623 85 A CB 1.073 19.907 19.000 -0.277 0.000 1.338 85 A HN 0.505 nan 8.150 nan 0.000 0.464 86 T N 1.063 115.531 114.554 -0.144 0.000 2.829 86 T HA 0.630 4.983 4.350 0.004 0.000 0.282 86 T C -1.397 173.114 174.700 -0.315 0.000 0.990 86 T CA 0.341 62.357 62.100 -0.139 0.000 1.028 86 T CB 0.261 69.036 68.868 -0.154 0.000 0.951 86 T HN 0.349 nan 8.240 nan 0.000 0.460 87 Y N 1.834 122.099 120.300 -0.059 0.000 2.352 87 Y HA 0.532 5.085 4.550 0.004 0.000 0.339 87 Y C -0.536 175.402 175.900 0.063 0.000 0.992 87 Y CA -1.046 57.140 58.100 0.143 0.000 1.100 87 Y CB 1.066 39.687 38.460 0.268 0.000 1.192 87 Y HN 0.578 nan 8.280 nan 0.000 0.458 88 Y N 1.774 122.362 120.300 0.479 0.000 2.409 88 Y HA 0.522 5.074 4.550 0.004 0.000 0.343 88 Y C 0.156 176.199 175.900 0.238 0.000 0.973 88 Y CA -1.374 56.937 58.100 0.352 0.000 1.064 88 Y CB 1.334 39.999 38.460 0.343 0.000 1.207 88 Y HN 0.755 nan 8.280 nan 0.000 0.452 89 c N 2.249 120.829 118.600 -0.033 0.000 2.351 89 c HA 0.801 5.374 4.570 0.004 0.000 0.359 89 c C -0.521 173.469 174.090 -0.167 0.000 1.193 89 c CA -0.524 55.465 56.329 -0.566 0.000 2.270 89 c CB 1.302 43.106 42.510 -1.177 0.000 2.369 89 c HN 0.870 nan 8.230 nan 0.000 0.553 90 Q N 1.691 121.323 119.800 -0.280 0.000 2.320 90 Q HA 0.437 4.780 4.340 0.004 0.000 0.272 90 Q C -1.703 174.076 176.000 -0.368 0.000 1.023 90 Q CA -0.012 55.568 55.803 -0.373 0.000 0.855 90 Q CB 2.334 30.812 28.738 -0.435 0.000 1.367 90 Q HN 1.009 nan 8.270 nan 0.000 0.406 91 Q N 0.853 120.437 119.800 -0.360 0.000 2.282 91 Q HA 0.743 5.085 4.340 0.004 0.000 0.260 91 Q C -0.085 175.798 176.000 -0.196 0.000 0.964 91 Q CA -0.395 55.238 55.803 -0.283 0.000 0.880 91 Q CB 1.716 30.318 28.738 -0.226 0.000 1.286 91 Q HN 0.685 nan 8.270 nan 0.000 0.445 92 G N 0.733 109.470 108.800 -0.105 0.000 4.100 92 G HA2 0.170 4.132 3.960 0.004 0.000 0.294 92 G HA3 0.170 4.132 3.960 0.004 0.000 0.294 92 G C 0.263 175.075 174.900 -0.147 0.000 1.040 92 G CA 0.062 45.135 45.100 -0.044 0.000 0.829 92 G HN 0.695 nan 8.290 nan 0.000 0.505 93 S N -0.668 114.924 115.700 -0.180 0.000 2.556 93 S HA 0.362 4.834 4.470 0.004 0.000 0.216 93 S C 0.846 175.321 174.600 -0.210 0.000 0.970 93 S CA 0.233 58.238 58.200 -0.324 0.000 0.912 93 S CB 0.444 63.524 63.200 -0.200 0.000 0.790 93 S HN 0.554 nan 8.310 nan 0.000 0.504 94 S N 1.115 116.729 115.700 -0.144 0.000 2.548 94 S HA 0.622 5.095 4.470 0.004 0.000 0.276 94 S C -0.881 173.668 174.600 -0.085 0.000 1.129 94 S CA -0.920 57.218 58.200 -0.103 0.000 0.931 94 S CB 0.990 64.145 63.200 -0.074 0.000 1.068 94 S HN 0.192 nan 8.310 nan 0.000 0.480 95 I N 5.022 125.550 120.570 -0.069 0.000 2.395 95 I HA 0.364 4.537 4.170 0.004 0.000 0.289 95 I C -1.559 174.537 176.117 -0.036 0.000 1.023 95 I CA -1.804 59.467 61.300 -0.049 0.000 1.350 95 I CB 0.888 38.863 38.000 -0.042 0.000 1.409 95 I HN 0.649 nan 8.210 nan 0.000 0.507 96 P HA 0.244 nan 4.420 nan 0.000 0.275 96 P C -0.598 176.681 177.300 -0.036 0.000 1.228 96 P CA -0.495 62.592 63.100 -0.022 0.000 0.786 96 P CB 0.990 32.686 31.700 -0.006 0.000 0.927 97 L N 2.196 123.395 121.223 -0.039 0.000 2.485 97 L HA 0.239 4.582 4.340 0.004 0.000 0.275 97 L C 1.187 178.012 176.870 -0.075 0.000 1.207 97 L CA 0.360 55.151 54.840 -0.083 0.000 0.855 97 L CB -0.066 41.945 42.059 -0.080 0.000 1.114 97 L HN 0.584 nan 8.230 nan 0.000 0.485 98 T N -1.143 113.315 114.554 -0.161 0.000 2.883 98 T HA 0.693 5.046 4.350 0.004 0.000 0.296 98 T C -0.796 173.752 174.700 -0.253 0.000 1.117 98 T CA -0.754 61.299 62.100 -0.079 0.000 1.006 98 T CB 1.748 70.602 68.868 -0.023 0.000 1.191 98 T HN 0.168 nan 8.240 nan 0.000 0.508 99 F N 0.039 119.971 119.950 -0.030 0.000 2.546 99 F HA 0.688 5.218 4.527 0.004 0.000 0.320 99 F C 1.139 176.954 175.800 0.025 0.000 1.076 99 F CA -0.594 57.398 58.000 -0.014 0.000 0.928 99 F CB 2.007 40.978 39.000 -0.048 0.000 1.189 99 F HN 1.049 nan 8.300 nan 0.000 0.465 100 G N 0.337 109.271 108.800 0.224 0.000 2.636 100 G HA2 0.369 4.332 3.960 0.004 0.000 0.246 100 G HA3 0.369 4.332 3.960 0.004 0.000 0.246 100 G C 0.561 175.645 174.900 0.308 0.000 1.216 100 G CA -0.027 45.186 45.100 0.189 0.000 0.854 100 G HN 0.918 nan 8.290 nan 0.000 0.572 101 A N -0.187 122.762 122.820 0.215 0.000 2.238 101 A HA 0.549 4.871 4.320 0.004 0.000 0.208 101 A C 1.430 179.123 177.584 0.183 0.000 1.177 101 A CA 1.231 53.404 52.037 0.227 0.000 0.804 101 A CB -0.875 18.205 19.000 0.133 0.000 0.823 101 A HN 2.558 nan 8.150 nan 0.000 0.482 102 G N -2.038 106.799 108.800 0.063 0.000 2.712 102 G HA2 0.088 4.051 3.960 0.004 0.000 0.686 102 G HA3 0.088 4.051 3.960 0.004 0.000 0.686 102 G C -0.517 174.325 174.900 -0.097 0.000 1.181 102 G CA -0.364 44.539 45.100 -0.329 0.000 0.762 102 G HN 0.563 nan 8.290 nan 0.000 0.641 103 T N 2.042 116.579 114.554 -0.029 0.000 2.792 103 T HA 0.542 4.894 4.350 0.004 0.000 0.280 103 T C 0.278 175.041 174.700 0.105 0.000 0.990 103 T CA -0.517 61.628 62.100 0.075 0.000 0.960 103 T CB 1.569 70.528 68.868 0.153 0.000 0.939 103 T HN 0.672 nan 8.240 nan 0.000 0.439 104 K N 3.250 123.698 120.400 0.079 0.000 2.227 104 K HA 0.498 4.821 4.320 0.004 0.000 0.280 104 K C -0.997 175.689 176.600 0.143 0.000 1.041 104 K CA -0.688 55.661 56.287 0.104 0.000 0.905 104 K CB 0.509 33.050 32.500 0.068 0.000 1.068 104 K HN 0.305 nan 8.250 nan 0.000 0.470 105 L N 3.944 125.289 121.223 0.203 0.000 2.282 105 L HA 0.347 4.690 4.340 0.004 0.000 0.288 105 L C -0.714 176.252 176.870 0.160 0.000 1.033 105 L CA 0.176 55.123 54.840 0.179 0.000 0.807 105 L CB 1.489 43.700 42.059 0.253 0.000 1.209 105 L HN 0.700 nan 8.230 nan 0.000 0.423 106 E N 2.438 122.725 120.200 0.145 0.000 2.299 106 E HA 0.493 4.846 4.350 0.004 0.000 0.265 106 E C -1.548 175.135 176.600 0.137 0.000 0.911 106 E CA -1.005 55.494 56.400 0.165 0.000 0.789 106 E CB 2.434 32.288 29.700 0.256 0.000 1.246 106 E HN 0.305 nan 8.360 nan 0.000 0.427 107 L N 2.015 123.303 121.223 0.109 0.000 2.292 107 L HA 0.300 4.642 4.340 0.004 0.000 0.284 107 L C -0.539 176.365 176.870 0.056 0.000 1.065 107 L CA -0.006 54.865 54.840 0.051 0.000 0.806 107 L CB 0.593 42.646 42.059 -0.009 0.000 1.175 107 L HN 0.347 nan 8.230 nan 0.000 0.431 108 K N 4.032 124.452 120.400 0.032 0.000 2.258 108 K HA 0.494 4.817 4.320 0.004 0.000 0.264 108 K C -0.420 176.012 176.600 -0.279 0.000 1.007 108 K CA -0.353 55.908 56.287 -0.043 0.000 0.941 108 K CB 0.900 33.432 32.500 0.053 0.000 0.966 108 K HN 0.675 nan 8.250 nan 0.000 0.480 109 R N -0.476 119.671 120.500 -0.588 0.000 2.829 109 R HA 0.526 4.869 4.340 0.004 0.000 0.267 109 R C -1.611 174.471 176.300 -0.362 0.000 1.051 109 R CA -0.896 54.940 56.100 -0.440 0.000 0.927 109 R CB 0.206 30.239 30.300 -0.445 0.000 1.292 109 R HN 0.495 nan 8.270 nan 0.000 0.445 110 A N 0.845 123.562 122.820 -0.171 0.000 2.462 110 A HA 0.302 4.625 4.320 0.004 0.000 0.243 110 A C -0.645 176.990 177.584 0.083 0.000 1.076 110 A CA -0.147 51.876 52.037 -0.025 0.000 0.773 110 A CB -0.288 18.712 19.000 0.001 0.000 1.010 110 A HN 0.601 nan 8.150 nan 0.000 0.493 111 D N 0.487 121.013 120.400 0.210 0.000 2.506 111 D HA 0.383 5.026 4.640 0.004 0.000 0.234 111 D C 0.178 176.635 176.300 0.261 0.000 1.143 111 D CA 1.745 55.941 54.000 0.328 0.000 0.871 111 D CB 0.638 41.585 40.800 0.245 0.000 1.190 111 D HN 0.788 nan 8.370 nan 0.000 0.459 112 A N 0.909 123.929 122.820 0.333 0.000 2.459 112 A HA 0.671 4.994 4.320 0.004 0.000 0.296 112 A C -0.531 177.198 177.584 0.243 0.000 1.039 112 A CA -0.635 51.544 52.037 0.237 0.000 0.698 112 A CB 1.488 20.605 19.000 0.194 0.000 1.261 112 A HN 0.551 nan 8.150 nan 0.000 0.405 113 A N 3.378 126.295 122.820 0.161 0.000 2.371 113 A HA 0.725 5.048 4.320 0.004 0.000 0.257 113 A C -2.377 175.240 177.584 0.054 0.000 1.089 113 A CA -1.327 50.761 52.037 0.086 0.000 0.794 113 A CB -0.411 18.638 19.000 0.081 0.000 1.029 113 A HN 0.558 nan 8.150 nan 0.000 0.488 114 P HA 0.159 nan 4.420 nan 0.000 0.271 114 P C -0.311 177.025 177.300 0.061 0.000 1.216 114 P CA 0.193 63.334 63.100 0.067 0.000 0.771 114 P CB 0.335 31.957 31.700 -0.130 0.000 0.864 115 T N 2.462 117.079 114.554 0.104 0.000 2.794 115 T HA 0.299 4.652 4.350 0.004 0.000 0.296 115 T C 0.198 174.956 174.700 0.098 0.000 0.949 115 T CA -0.157 61.993 62.100 0.083 0.000 1.101 115 T CB 0.211 69.129 68.868 0.085 0.000 0.905 115 T HN 0.081 nan 8.240 nan 0.000 0.516 116 V N 3.419 123.367 119.914 0.058 0.000 2.555 116 V HA 0.671 4.794 4.120 0.004 0.000 0.302 116 V C -0.190 175.920 176.094 0.028 0.000 1.038 116 V CA -0.764 61.563 62.300 0.045 0.000 0.887 116 V CB 2.028 33.837 31.823 -0.024 0.000 0.991 116 V HN 0.977 nan 8.190 nan 0.000 0.434 117 S N 4.711 120.440 115.700 0.048 0.000 2.548 117 S HA 0.694 5.167 4.470 0.004 0.000 0.276 117 S C -0.763 173.693 174.600 -0.241 0.000 1.129 117 S CA -0.432 57.710 58.200 -0.095 0.000 0.931 117 S CB 2.075 65.300 63.200 0.041 0.000 1.068 117 S HN 0.681 nan 8.310 nan 0.000 0.480 118 I N 2.361 122.655 120.570 -0.461 0.000 2.603 118 I HA 0.708 4.881 4.170 0.004 0.000 0.300 118 I C -1.893 173.817 176.117 -0.678 0.000 1.017 118 I CA -1.186 59.932 61.300 -0.303 0.000 1.098 118 I CB 1.211 39.206 38.000 -0.007 0.000 1.279 118 I HN 0.636 nan 8.210 nan 0.000 0.437 119 F N 6.056 125.980 119.950 -0.044 0.000 2.573 119 F HA 0.495 5.024 4.527 0.004 0.000 0.316 119 F C -2.391 173.222 175.800 -0.312 0.000 1.148 119 F CA -1.818 56.074 58.000 -0.180 0.000 0.940 119 F CB 1.555 40.459 39.000 -0.161 0.000 1.214 119 F HN 0.233 nan 8.300 nan 0.000 0.448 120 P HA 0.284 nan 4.420 nan 0.000 0.276 120 P C -2.625 174.505 177.300 -0.283 0.000 1.261 120 P CA -1.456 61.265 63.100 -0.632 0.000 0.800 120 P CB 0.071 31.217 31.700 -0.924 0.000 1.066 121 P HA 0.028 nan 4.420 nan 0.000 0.265 121 P C -0.149 177.044 177.300 -0.178 0.000 1.193 121 P CA 0.292 63.216 63.100 -0.293 0.000 0.765 121 P CB 0.023 31.415 31.700 -0.514 0.000 0.823 122 S N 1.146 116.765 115.700 -0.135 0.000 2.592 122 S HA 0.156 4.629 4.470 0.004 0.000 0.271 122 S C 1.254 175.814 174.600 -0.067 0.000 1.326 122 S CA -0.391 57.758 58.200 -0.086 0.000 1.024 122 S CB 0.688 63.844 63.200 -0.073 0.000 0.921 122 S HN 0.321 nan 8.310 nan 0.000 0.527 123 S N 1.553 117.230 115.700 -0.038 0.000 2.370 123 S HA -0.141 4.332 4.470 0.004 0.000 0.226 123 S C 1.717 176.301 174.600 -0.027 0.000 1.033 123 S CA 1.668 59.856 58.200 -0.021 0.000 1.011 123 S CB -0.624 62.572 63.200 -0.006 0.000 0.852 123 S HN 0.845 nan 8.310 nan 0.000 0.457 124 E N 1.364 121.545 120.200 -0.032 0.000 2.086 124 E HA -0.243 4.110 4.350 0.004 0.000 0.200 124 E C 2.161 178.737 176.600 -0.039 0.000 1.012 124 E CA 1.497 57.878 56.400 -0.032 0.000 0.812 124 E CB -0.255 29.424 29.700 -0.034 0.000 0.743 124 E HN 0.590 nan 8.360 nan 0.000 0.453 125 Q N 0.031 119.797 119.800 -0.057 0.000 2.119 125 Q HA -0.129 4.214 4.340 0.004 0.000 0.201 125 Q C 2.087 178.049 176.000 -0.063 0.000 0.972 125 Q CA 0.877 56.639 55.803 -0.069 0.000 0.847 125 Q CB -0.008 28.670 28.738 -0.100 0.000 0.903 125 Q HN 0.292 nan 8.270 nan 0.000 0.433 126 L N -0.058 121.130 121.223 -0.058 0.000 2.017 126 L HA -0.181 4.162 4.340 0.004 0.000 0.208 126 L C 2.498 179.362 176.870 -0.012 0.000 1.073 126 L CA 1.591 56.411 54.840 -0.032 0.000 0.745 126 L CB -0.696 41.361 42.059 -0.004 0.000 0.894 126 L HN 0.224 nan 8.230 nan 0.000 0.432 127 T N -0.725 113.822 114.554 -0.011 0.000 2.653 127 T HA -0.280 4.073 4.350 0.004 0.000 0.268 127 T C 2.078 176.772 174.700 -0.010 0.000 1.035 127 T CA 1.974 64.070 62.100 -0.006 0.000 1.154 127 T CB -0.423 68.441 68.868 -0.008 0.000 0.862 127 T HN 0.551 nan 8.240 nan 0.000 0.441 128 S N 0.454 116.143 115.700 -0.019 0.000 2.442 128 S HA 0.119 4.592 4.470 0.004 0.000 0.236 128 S C 1.768 176.358 174.600 -0.016 0.000 1.007 128 S CA 1.439 59.628 58.200 -0.019 0.000 0.965 128 S CB -0.471 62.712 63.200 -0.027 0.000 0.773 128 S HN 0.947 nan 8.310 nan 0.000 0.504 129 G N -0.944 107.847 108.800 -0.016 0.000 2.154 129 G HA2 0.116 4.078 3.960 0.004 0.000 0.186 129 G HA3 0.116 4.078 3.960 0.004 0.000 0.186 129 G C 0.225 175.115 174.900 -0.015 0.000 1.000 129 G CA -0.232 44.864 45.100 -0.007 0.000 0.664 129 G HN 1.201 nan 8.290 nan 0.000 0.513 130 G N -1.073 107.704 108.800 -0.039 0.000 2.605 130 G HA2 0.936 4.898 3.960 0.004 0.000 0.296 130 G HA3 0.936 4.898 3.960 0.004 0.000 0.296 130 G C -0.661 174.164 174.900 -0.125 0.000 1.304 130 G CA -0.090 44.972 45.100 -0.064 0.000 0.941 130 G HN 1.665 nan 8.290 nan 0.000 0.475 131 A N 0.359 123.073 122.820 -0.178 0.000 2.446 131 A HA 0.728 5.050 4.320 0.004 0.000 0.282 131 A C -0.385 177.000 177.584 -0.331 0.000 1.102 131 A CA -0.432 51.392 52.037 -0.354 0.000 0.737 131 A CB 1.325 19.944 19.000 -0.635 0.000 1.212 131 A HN 0.735 nan 8.150 nan 0.000 0.434 132 S N 1.061 116.582 115.700 -0.298 0.000 2.437 132 S HA 0.569 5.041 4.470 0.004 0.000 0.305 132 S C -0.138 174.304 174.600 -0.263 0.000 1.109 132 S CA -0.440 57.607 58.200 -0.254 0.000 1.099 132 S CB 1.323 64.414 63.200 -0.183 0.000 1.004 132 S HN 0.631 nan 8.310 nan 0.000 0.475 133 V N 4.226 123.978 119.914 -0.271 0.000 2.398 133 V HA 0.488 4.611 4.120 0.004 0.000 0.286 133 V C -0.238 175.833 176.094 -0.039 0.000 1.026 133 V CA -0.648 61.572 62.300 -0.132 0.000 0.868 133 V CB 1.432 33.192 31.823 -0.106 0.000 0.982 133 V HN 0.635 nan 8.190 nan 0.000 0.443 134 V N 3.900 123.876 119.914 0.104 0.000 2.495 134 V HA 0.437 4.560 4.120 0.004 0.000 0.298 134 V C -0.247 175.951 176.094 0.173 0.000 1.031 134 V CA -0.478 61.862 62.300 0.066 0.000 0.871 134 V CB 1.808 33.511 31.823 -0.201 0.000 0.988 134 V HN 1.011 nan 8.190 nan 0.000 0.432 135 c N 6.427 125.120 118.600 0.154 0.000 2.340 135 c HA 0.737 5.309 4.570 0.004 0.000 0.323 135 c C -0.702 173.354 174.090 -0.058 0.000 1.260 135 c CA -0.672 55.668 56.329 0.018 0.000 1.464 135 c CB -0.219 42.241 42.510 -0.084 0.000 2.156 135 c HN 0.668 nan 8.230 nan 0.000 0.476 136 F N 5.905 125.980 119.950 0.207 0.000 2.408 136 F HA 0.640 5.170 4.527 0.005 0.000 0.344 136 F C 0.009 175.872 175.800 0.106 0.000 1.112 136 F CA -0.901 57.193 58.000 0.156 0.000 1.096 136 F CB 1.180 40.300 39.000 0.200 0.000 1.129 136 F HN 0.281 nan 8.300 nan 0.000 0.486 137 L N 4.820 126.237 121.223 0.323 0.000 2.324 137 L HA 0.415 4.758 4.340 0.004 0.000 0.274 137 L C -0.551 176.563 176.870 0.406 0.000 1.012 137 L CA -0.298 54.695 54.840 0.256 0.000 0.859 137 L CB 0.497 42.628 42.059 0.120 0.000 1.224 137 L HN 0.421 nan 8.230 nan 0.000 0.429 138 N N 1.891 120.776 118.700 0.309 0.000 2.417 138 N HA 0.355 5.097 4.740 0.004 0.000 0.300 138 N C -0.246 175.381 175.510 0.196 0.000 1.102 138 N CA -0.812 52.365 53.050 0.211 0.000 0.886 138 N CB 1.206 39.753 38.487 0.101 0.000 1.203 138 N HN 0.394 nan 8.380 nan 0.000 0.496 139 N N -0.162 118.560 118.700 0.038 0.000 2.696 139 N HA -0.215 4.528 4.740 0.004 0.000 0.256 139 N C -1.335 174.227 175.510 0.086 0.000 1.031 139 N CA 0.645 53.693 53.050 -0.003 0.000 0.730 139 N CB -1.469 37.032 38.487 0.023 0.000 0.894 139 N HN 0.462 nan 8.380 nan 0.000 0.544 140 F N -1.894 118.111 119.950 0.092 0.000 2.575 140 F HA 0.841 5.370 4.527 0.004 0.000 0.330 140 F C -0.296 175.676 175.800 0.286 0.000 1.056 140 F CA -1.459 56.578 58.000 0.062 0.000 0.964 140 F CB 1.262 40.123 39.000 -0.231 0.000 1.258 140 F HN 0.015 nan 8.300 nan 0.000 0.484 141 Y N 1.880 122.447 120.300 0.445 0.000 2.482 141 Y HA 0.559 5.112 4.550 0.005 0.000 0.334 141 Y C -3.003 173.215 175.900 0.531 0.000 1.091 141 Y CA -2.423 55.954 58.100 0.462 0.000 1.027 141 Y CB 2.518 41.138 38.460 0.267 0.000 1.306 141 Y HN 0.483 nan 8.280 nan 0.000 0.446 142 P HA 0.221 nan 4.420 nan 0.000 0.282 142 P C -0.369 176.911 177.300 -0.033 0.000 1.287 142 P CA -0.277 62.404 63.100 -0.699 0.000 0.792 142 P CB 0.981 32.347 31.700 -0.556 0.000 1.163 143 K N -0.972 119.224 120.400 -0.339 0.000 2.211 143 K HA -0.023 4.299 4.320 0.004 0.000 0.203 143 K C -0.189 176.444 176.600 0.055 0.000 1.050 143 K CA 0.879 56.969 56.287 -0.329 0.000 0.945 143 K CB -0.671 31.149 32.500 -1.133 0.000 0.732 143 K HN 0.201 nan 8.250 nan 0.000 0.451 144 D N 1.590 121.968 120.400 -0.036 0.000 2.434 144 D HA 0.175 4.818 4.640 0.004 0.000 0.252 144 D C -0.430 175.920 176.300 0.084 0.000 1.185 144 D CA 0.556 54.551 54.000 -0.008 0.000 0.886 144 D CB 0.767 41.519 40.800 -0.080 0.000 1.148 144 D HN 0.288 nan 8.370 nan 0.000 0.483 145 I N 1.917 122.544 120.570 0.094 0.000 2.918 145 I HA 0.275 4.448 4.170 0.004 0.000 0.301 145 I C -1.545 174.608 176.117 0.061 0.000 1.312 145 I CA -0.703 60.622 61.300 0.042 0.000 1.007 145 I CB 2.098 39.962 38.000 -0.226 0.000 1.281 145 I HN 0.121 nan 8.210 nan 0.000 0.440 146 N N 4.247 122.954 118.700 0.012 0.000 2.260 146 N HA 0.569 5.311 4.740 0.004 0.000 0.293 146 N C -1.851 173.650 175.510 -0.016 0.000 1.058 146 N CA -0.314 52.755 53.050 0.031 0.000 0.824 146 N CB 2.966 41.465 38.487 0.020 0.000 1.551 146 N HN 0.233 nan 8.380 nan 0.000 0.475 147 V N 2.453 122.366 119.914 -0.001 0.000 2.540 147 V HA 0.446 4.568 4.120 0.004 0.000 0.302 147 V C -0.125 175.934 176.094 -0.059 0.000 1.035 147 V CA -0.674 61.579 62.300 -0.079 0.000 0.873 147 V CB 2.010 33.781 31.823 -0.087 0.000 0.992 147 V HN 0.511 nan 8.190 nan 0.000 0.428 148 K N 3.378 123.695 120.400 -0.138 0.000 2.426 148 K HA 0.451 4.774 4.320 0.004 0.000 0.254 148 K C -1.764 174.744 176.600 -0.155 0.000 0.936 148 K CA -0.558 55.691 56.287 -0.064 0.000 0.801 148 K CB 1.570 34.048 32.500 -0.037 0.000 1.139 148 K HN 0.625 nan 8.250 nan 0.000 0.424 149 W N 3.090 124.390 121.300 0.001 0.000 2.449 149 W HA 0.402 5.065 4.660 0.005 0.000 0.331 149 W C -0.130 176.378 176.519 -0.018 0.000 1.119 149 W CA -0.397 56.950 57.345 0.004 0.000 1.240 149 W CB 1.369 30.842 29.460 0.021 0.000 1.251 149 W HN 0.287 nan 8.180 nan 0.000 0.576 150 K N 3.109 123.644 120.400 0.225 0.000 2.464 150 K HA 0.615 4.938 4.320 0.004 0.000 0.253 150 K C -1.251 175.357 176.600 0.013 0.000 0.933 150 K CA -0.904 55.429 56.287 0.077 0.000 0.801 150 K CB 2.419 34.916 32.500 -0.005 0.000 1.271 150 K HN 0.313 nan 8.250 nan 0.000 0.430 151 I N 2.356 122.850 120.570 -0.127 0.000 2.418 151 I HA 0.139 4.312 4.170 0.004 0.000 0.287 151 I C -0.631 175.280 176.117 -0.343 0.000 1.008 151 I CA -0.407 60.668 61.300 -0.375 0.000 1.104 151 I CB 1.622 39.340 38.000 -0.470 0.000 1.264 151 I HN 0.676 nan 8.210 nan 0.000 0.438 152 D N 5.206 125.398 120.400 -0.347 0.000 2.772 152 D HA -0.184 4.458 4.640 0.004 0.000 0.233 152 D C 1.152 177.373 176.300 -0.131 0.000 1.143 152 D CA 1.660 55.541 54.000 -0.199 0.000 0.700 152 D CB -0.980 39.752 40.800 -0.113 0.000 1.076 152 D HN 1.142 nan 8.370 nan 0.000 0.430 153 G N -1.406 107.318 108.800 -0.126 0.000 2.189 153 G HA2 -0.327 3.635 3.960 0.004 0.000 0.267 153 G HA3 -0.327 3.635 3.960 0.004 0.000 0.267 153 G C 0.399 175.261 174.900 -0.063 0.000 0.975 153 G CA 0.681 45.732 45.100 -0.081 0.000 0.644 153 G HN 0.583 nan 8.290 nan 0.000 0.537 154 S N -0.008 115.647 115.700 -0.075 0.000 2.509 154 S HA 0.495 4.968 4.470 0.004 0.000 0.297 154 S C 0.150 174.729 174.600 -0.034 0.000 1.118 154 S CA -0.573 57.596 58.200 -0.052 0.000 1.074 154 S CB 1.969 65.137 63.200 -0.054 0.000 1.038 154 S HN 0.460 nan 8.310 nan 0.000 0.498 155 E N 1.294 121.488 120.200 -0.009 0.000 2.413 155 E HA 0.102 4.455 4.350 0.004 0.000 0.263 155 E C -0.186 176.430 176.600 0.026 0.000 1.015 155 E CA 0.001 56.413 56.400 0.021 0.000 0.916 155 E CB 0.465 30.178 29.700 0.022 0.000 0.947 155 E HN 0.325 nan 8.360 nan 0.000 0.440 156 R N 2.857 123.400 120.500 0.071 0.000 2.502 156 R HA 0.142 4.485 4.340 0.004 0.000 0.300 156 R C -0.224 176.128 176.300 0.087 0.000 0.984 156 R CA -0.075 56.059 56.100 0.057 0.000 0.882 156 R CB 0.978 31.310 30.300 0.053 0.000 1.180 156 R HN 0.599 nan 8.270 nan 0.000 0.444 157 Q N 1.587 121.418 119.800 0.052 0.000 2.423 157 Q HA 0.270 4.612 4.340 0.004 0.000 0.231 157 Q C -0.272 175.745 176.000 0.028 0.000 0.894 157 Q CA -0.075 55.764 55.803 0.059 0.000 0.938 157 Q CB 0.495 29.266 28.738 0.055 0.000 1.079 157 Q HN 0.498 nan 8.270 nan 0.000 0.552 158 N N 0.315 119.019 118.700 0.007 0.000 2.530 158 N HA 0.250 4.993 4.740 0.004 0.000 0.277 158 N C 0.654 176.139 175.510 -0.042 0.000 1.168 158 N CA 1.042 54.087 53.050 -0.008 0.000 0.979 158 N CB 1.225 39.710 38.487 -0.002 0.000 1.141 158 N HN 0.359 nan 8.380 nan 0.000 0.459 159 G N -0.742 108.029 108.800 -0.047 0.000 2.157 159 G HA2 -0.235 3.728 3.960 0.004 0.000 0.248 159 G HA3 -0.235 3.728 3.960 0.004 0.000 0.248 159 G C -0.298 174.521 174.900 -0.135 0.000 0.979 159 G CA 0.049 45.099 45.100 -0.084 0.000 0.650 159 G HN 0.460 nan 8.290 nan 0.000 0.529 160 V N 1.350 121.199 119.914 -0.107 0.000 2.481 160 V HA 0.741 4.864 4.120 0.004 0.000 0.286 160 V C 0.523 176.597 176.094 -0.035 0.000 1.042 160 V CA -0.361 61.871 62.300 -0.114 0.000 0.928 160 V CB 1.679 33.488 31.823 -0.024 0.000 0.986 160 V HN 0.308 nan 8.190 nan 0.000 0.462 161 L N 4.924 126.124 121.223 -0.039 0.000 2.436 161 L HA 0.533 4.876 4.340 0.004 0.000 0.268 161 L C -0.517 176.323 176.870 -0.050 0.000 0.974 161 L CA -0.388 54.442 54.840 -0.017 0.000 0.826 161 L CB 2.197 44.244 42.059 -0.021 0.000 1.291 161 L HN 0.644 nan 8.230 nan 0.000 0.406 162 N N 0.976 119.610 118.700 -0.111 0.000 2.417 162 N HA 0.623 5.366 4.740 0.004 0.000 0.300 162 N C -1.136 174.056 175.510 -0.529 0.000 1.102 162 N CA -0.507 52.303 53.050 -0.398 0.000 0.886 162 N CB 2.203 40.293 38.487 -0.662 0.000 1.203 162 N HN 0.380 nan 8.380 nan 0.000 0.496 163 S N 0.900 116.239 115.700 -0.601 0.000 2.541 163 S HA 0.516 4.989 4.470 0.004 0.000 0.280 163 S C -1.849 172.561 174.600 -0.317 0.000 1.112 163 S CA -0.696 57.327 58.200 -0.295 0.000 0.925 163 S CB 0.811 63.990 63.200 -0.033 0.000 1.067 163 S HN 0.494 nan 8.310 nan 0.000 0.479 164 W N 3.200 124.575 121.300 0.126 0.000 2.702 164 W HA 0.335 4.997 4.660 0.003 0.000 0.331 164 W C 0.472 177.061 176.519 0.116 0.000 1.049 164 W CA -0.799 56.629 57.345 0.138 0.000 1.230 164 W CB 1.652 31.191 29.460 0.132 0.000 1.408 164 W HN 0.801 nan 8.180 nan 0.000 0.492 165 T N -1.116 113.620 114.554 0.304 0.000 2.788 165 T HA 0.145 4.498 4.350 0.004 0.000 0.287 165 T C 0.080 174.923 174.700 0.239 0.000 1.007 165 T CA -0.531 61.691 62.100 0.203 0.000 1.005 165 T CB 1.319 70.251 68.868 0.107 0.000 1.012 165 T HN 0.183 nan 8.240 nan 0.000 0.530 166 D N 0.742 121.240 120.400 0.163 0.000 2.344 166 D HA 0.106 4.749 4.640 0.004 0.000 0.244 166 D C 0.417 176.755 176.300 0.063 0.000 1.134 166 D CA -0.248 53.845 54.000 0.155 0.000 0.930 166 D CB 0.618 41.482 40.800 0.107 0.000 1.175 166 D HN 0.705 nan 8.370 nan 0.000 0.437 167 Q N 1.125 120.917 119.800 -0.012 0.000 2.308 167 Q HA -0.115 4.228 4.340 0.004 0.000 0.313 167 Q C -0.627 175.241 176.000 -0.220 0.000 1.075 167 Q CA 0.223 55.783 55.803 -0.404 0.000 0.995 167 Q CB 0.359 28.840 28.738 -0.429 0.000 1.107 167 Q HN 0.284 nan 8.270 nan 0.000 0.380 168 D N 1.628 121.880 120.400 -0.248 0.000 2.417 168 D HA -0.023 4.620 4.640 0.004 0.000 0.250 168 D C 0.896 177.135 176.300 -0.101 0.000 1.166 168 D CA 0.580 54.500 54.000 -0.133 0.000 0.881 168 D CB 0.888 41.612 40.800 -0.127 0.000 1.164 168 D HN 0.607 nan 8.370 nan 0.000 0.467 169 S N 3.254 118.922 115.700 -0.055 0.000 2.423 169 S HA -0.172 4.301 4.470 0.004 0.000 0.231 169 S C 1.399 175.973 174.600 -0.042 0.000 1.014 169 S CA 0.743 58.920 58.200 -0.039 0.000 0.965 169 S CB -0.084 63.109 63.200 -0.012 0.000 0.785 169 S HN 0.514 nan 8.310 nan 0.000 0.495 170 K N 1.248 121.622 120.400 -0.043 0.000 2.166 170 K HA 0.054 4.376 4.320 0.004 0.000 0.201 170 K C 0.939 177.509 176.600 -0.049 0.000 1.052 170 K CA 1.296 57.560 56.287 -0.038 0.000 0.969 170 K CB -0.056 32.426 32.500 -0.029 0.000 0.761 170 K HN 0.665 nan 8.250 nan 0.000 0.459 171 D N -2.109 118.251 120.400 -0.066 0.000 2.520 171 D HA 0.120 4.763 4.640 0.004 0.000 0.223 171 D C -0.082 176.155 176.300 -0.106 0.000 1.186 171 D CA -0.267 53.689 54.000 -0.073 0.000 0.821 171 D CB 0.838 41.605 40.800 -0.054 0.000 1.072 171 D HN -0.158 nan 8.370 nan 0.000 0.518 172 S N -0.793 114.827 115.700 -0.134 0.000 3.361 172 S HA -0.182 4.291 4.470 0.004 0.000 0.288 172 S C 0.564 175.025 174.600 -0.231 0.000 1.269 172 S CA 1.056 59.146 58.200 -0.184 0.000 0.976 172 S CB -2.345 60.750 63.200 -0.174 0.000 1.162 172 S HN 0.831 nan 8.310 nan 0.000 0.643 173 T N -1.091 113.336 114.554 -0.212 0.000 2.897 173 T HA 0.752 5.104 4.350 0.004 0.000 0.278 173 T C -0.254 174.169 174.700 -0.461 0.000 0.981 173 T CA -0.577 61.410 62.100 -0.188 0.000 0.973 173 T CB 0.952 69.772 68.868 -0.080 0.000 1.092 173 T HN 0.189 nan 8.240 nan 0.000 0.543 174 Y N -0.863 119.267 120.300 -0.284 0.000 2.549 174 Y HA 0.672 5.225 4.550 0.005 0.000 0.339 174 Y C 0.504 175.908 175.900 -0.826 0.000 1.053 174 Y CA -0.926 56.901 58.100 -0.455 0.000 1.105 174 Y CB 2.525 40.725 38.460 -0.434 0.000 1.258 174 Y HN 0.723 nan 8.280 nan 0.000 0.478 175 S N 2.380 117.951 115.700 -0.216 0.000 2.569 175 S HA 0.718 5.190 4.470 0.004 0.000 0.280 175 S C -1.331 173.396 174.600 0.211 0.000 1.111 175 S CA -0.871 57.305 58.200 -0.040 0.000 0.887 175 S CB 1.853 65.054 63.200 0.001 0.000 1.095 175 S HN 0.667 nan 8.310 nan 0.000 0.476 176 M N 1.974 121.765 119.600 0.319 0.000 2.484 176 M HA 0.646 5.128 4.480 0.004 0.000 0.289 176 M C -1.479 174.907 176.300 0.144 0.000 1.206 176 M CA -0.274 55.127 55.300 0.168 0.000 0.892 176 M CB 2.089 34.814 32.600 0.209 0.000 1.712 176 M HN 0.592 nan 8.290 nan 0.000 0.462 177 S N 1.803 117.506 115.700 0.005 0.000 2.521 177 S HA 0.740 5.213 4.470 0.004 0.000 0.295 177 S C -1.568 173.013 174.600 -0.032 0.000 1.098 177 S CA -0.467 57.812 58.200 0.131 0.000 0.999 177 S CB 1.841 65.180 63.200 0.232 0.000 1.034 177 S HN 0.728 nan 8.310 nan 0.000 0.483 178 S N 2.857 118.591 115.700 0.056 0.000 2.647 178 S HA 0.652 5.125 4.470 0.004 0.000 0.300 178 S C -1.215 173.528 174.600 0.238 0.000 1.129 178 S CA -0.370 57.918 58.200 0.146 0.000 1.029 178 S CB 1.208 64.570 63.200 0.269 0.000 1.007 178 S HN 0.717 nan 8.310 nan 0.000 0.484 179 T N 5.083 119.678 114.554 0.068 0.000 2.809 179 T HA 0.453 4.806 4.350 0.004 0.000 0.284 179 T C -0.963 173.570 174.700 -0.278 0.000 0.992 179 T CA -0.375 61.679 62.100 -0.077 0.000 0.957 179 T CB 0.979 69.797 68.868 -0.084 0.000 0.942 179 T HN 0.549 nan 8.240 nan 0.000 0.439 180 L N 4.184 125.045 121.223 -0.603 0.000 2.265 180 L HA 0.643 4.985 4.340 0.004 0.000 0.289 180 L C -0.330 176.278 176.870 -0.436 0.000 1.033 180 L CA 0.240 54.637 54.840 -0.738 0.000 0.814 180 L CB 1.091 42.308 42.059 -1.403 0.000 1.203 180 L HN 0.518 nan 8.230 nan 0.000 0.423 181 T N 6.495 120.880 114.554 -0.281 0.000 2.797 181 T HA 0.668 5.021 4.350 0.004 0.000 0.279 181 T C -0.420 174.199 174.700 -0.134 0.000 0.991 181 T CA -0.355 61.628 62.100 -0.194 0.000 0.979 181 T CB 0.953 69.736 68.868 -0.142 0.000 0.943 181 T HN 0.471 nan 8.240 nan 0.000 0.444 182 L N 2.055 123.213 121.223 -0.109 0.000 2.327 182 L HA 0.614 4.957 4.340 0.004 0.000 0.258 182 L C 0.840 177.701 176.870 -0.016 0.000 1.024 182 L CA -1.311 53.513 54.840 -0.026 0.000 0.825 182 L CB 2.320 44.412 42.059 0.056 0.000 1.386 182 L HN 0.675 nan 8.230 nan 0.000 0.417 183 T N -2.895 111.676 114.554 0.028 0.000 2.860 183 T HA 0.100 4.452 4.350 0.004 0.000 0.299 183 T C 0.871 175.620 174.700 0.081 0.000 1.045 183 T CA -0.447 61.674 62.100 0.034 0.000 1.071 183 T CB 1.431 70.322 68.868 0.038 0.000 0.985 183 T HN 0.735 nan 8.240 nan 0.000 0.537 184 K N 0.680 121.120 120.400 0.066 0.000 2.063 184 K HA -0.194 4.128 4.320 0.004 0.000 0.208 184 K C 1.401 178.093 176.600 0.153 0.000 1.048 184 K CA 1.924 58.283 56.287 0.120 0.000 0.928 184 K CB -0.254 32.289 32.500 0.072 0.000 0.713 184 K HN 0.656 nan 8.250 nan 0.000 0.442 185 D N 0.513 120.971 120.400 0.097 0.000 2.078 185 D HA -0.196 4.446 4.640 0.004 0.000 0.193 185 D C 1.820 178.176 176.300 0.095 0.000 0.990 185 D CA 1.257 55.303 54.000 0.076 0.000 0.827 185 D CB -0.250 40.578 40.800 0.046 0.000 0.975 185 D HN 0.414 nan 8.370 nan 0.000 0.451 186 E N -0.436 119.835 120.200 0.119 0.000 2.085 186 E HA -0.252 4.100 4.350 0.004 0.000 0.194 186 E C 2.145 178.908 176.600 0.272 0.000 0.994 186 E CA 0.841 57.342 56.400 0.168 0.000 0.801 186 E CB -0.251 29.549 29.700 0.166 0.000 0.743 186 E HN 0.296 nan 8.360 nan 0.000 0.453 187 Y N 1.323 121.711 120.300 0.148 0.000 2.256 187 Y HA -0.144 4.408 4.550 0.004 0.000 0.288 187 Y C 1.431 177.459 175.900 0.214 0.000 1.155 187 Y CA 1.846 60.063 58.100 0.195 0.000 1.203 187 Y CB 0.071 38.564 38.460 0.055 0.000 0.980 187 Y HN 0.074 nan 8.280 nan 0.000 0.530 188 E N -0.440 119.793 120.200 0.055 0.000 2.489 188 E HA 0.026 4.379 4.350 0.004 0.000 0.193 188 E C 1.431 177.974 176.600 -0.094 0.000 1.057 188 E CA -0.080 56.282 56.400 -0.063 0.000 0.866 188 E CB 0.115 29.828 29.700 0.022 0.000 0.916 188 E HN 0.446 nan 8.360 nan 0.000 0.500 189 R N 0.161 120.589 120.500 -0.119 0.000 2.359 189 R HA 0.141 4.484 4.340 0.004 0.000 0.231 189 R C 0.043 175.946 176.300 -0.662 0.000 0.913 189 R CA 0.269 56.170 56.100 -0.332 0.000 1.075 189 R CB 0.406 30.490 30.300 -0.361 0.000 1.087 189 R HN 0.120 nan 8.270 nan 0.000 0.515 190 H N -1.860 117.157 119.070 -0.087 0.000 2.980 190 H HA 0.157 4.715 4.556 0.004 0.000 0.367 190 H C -0.199 175.017 175.328 -0.187 0.000 1.206 190 H CA -0.721 55.232 56.048 -0.158 0.000 1.126 190 H CB 2.050 31.676 29.762 -0.228 0.000 1.838 190 H HN -0.159 nan 8.280 nan 0.000 0.552 191 N N -0.298 118.341 118.700 -0.103 0.000 2.545 191 N HA -0.050 4.693 4.740 0.004 0.000 0.190 191 N C -0.054 175.333 175.510 -0.204 0.000 1.043 191 N CA 0.304 53.292 53.050 -0.104 0.000 0.879 191 N CB 0.801 39.247 38.487 -0.068 0.000 1.210 191 N HN 0.334 nan 8.380 nan 0.000 0.437 192 S N -0.388 115.076 115.700 -0.394 0.000 2.437 192 S HA 0.439 4.912 4.470 0.004 0.000 0.305 192 S C -1.634 172.558 174.600 -0.680 0.000 1.109 192 S CA -0.498 57.462 58.200 -0.400 0.000 1.099 192 S CB 0.064 63.121 63.200 -0.238 0.000 1.004 192 S HN 0.190 nan 8.310 nan 0.000 0.475 193 Y N 2.306 122.336 120.300 -0.450 0.000 2.361 193 Y HA 0.488 5.040 4.550 0.004 0.000 0.337 193 Y C 0.396 176.201 175.900 -0.159 0.000 0.965 193 Y CA -0.644 57.270 58.100 -0.310 0.000 1.091 193 Y CB 2.510 40.681 38.460 -0.482 0.000 1.182 193 Y HN 0.515 nan 8.280 nan 0.000 0.450 194 T N 2.672 117.310 114.554 0.140 0.000 2.916 194 T HA 0.447 4.800 4.350 0.004 0.000 0.298 194 T C -1.089 173.522 174.700 -0.147 0.000 1.031 194 T CA -0.727 61.380 62.100 0.013 0.000 0.993 194 T CB 0.614 69.452 68.868 -0.050 0.000 1.045 194 T HN 0.769 nan 8.240 nan 0.000 0.454 195 c N 2.423 120.781 118.600 -0.404 0.000 2.379 195 c HA 0.828 5.400 4.570 0.004 0.000 0.323 195 c C -0.374 173.471 174.090 -0.408 0.000 1.262 195 c CA -0.848 55.031 56.329 -0.749 0.000 1.581 195 c CB 0.111 41.814 42.510 -1.345 0.000 2.221 195 c HN 0.920 nan 8.230 nan 0.000 0.497 196 E N 2.338 122.331 120.200 -0.344 0.000 2.176 196 E HA 0.607 4.960 4.350 0.004 0.000 0.267 196 E C -0.583 175.905 176.600 -0.188 0.000 0.893 196 E CA -0.418 55.858 56.400 -0.205 0.000 0.761 196 E CB 2.092 31.711 29.700 -0.135 0.000 1.133 196 E HN 0.957 nan 8.360 nan 0.000 0.409 197 A N 2.785 125.513 122.820 -0.153 0.000 2.276 197 A HA 0.495 4.818 4.320 0.004 0.000 0.316 197 A C -0.255 177.279 177.584 -0.083 0.000 1.229 197 A CA -0.507 51.450 52.037 -0.133 0.000 0.851 197 A CB 0.841 19.746 19.000 -0.158 0.000 1.165 197 A HN 0.495 nan 8.150 nan 0.000 0.513 198 T N 2.338 116.856 114.554 -0.060 0.000 2.771 198 T HA 0.582 4.935 4.350 0.004 0.000 0.281 198 T C -0.757 173.951 174.700 0.014 0.000 0.982 198 T CA 0.124 62.209 62.100 -0.024 0.000 0.978 198 T CB 0.475 69.326 68.868 -0.027 0.000 0.930 198 T HN 0.798 nan 8.240 nan 0.000 0.447 199 H N 0.995 120.007 119.070 -0.096 0.000 3.012 199 H HA 0.338 4.897 4.556 0.004 0.000 0.367 199 H C 0.873 176.173 175.328 -0.047 0.000 1.211 199 H CA -0.933 55.056 56.048 -0.099 0.000 1.139 199 H CB 1.466 31.139 29.762 -0.148 0.000 1.838 199 H HN 0.496 nan 8.280 nan 0.000 0.550 200 K N 0.608 120.721 120.400 -0.478 0.000 2.360 200 K HA -0.096 4.226 4.320 0.004 0.000 0.201 200 K C 0.749 177.299 176.600 -0.085 0.000 1.046 200 K CA 1.735 57.878 56.287 -0.241 0.000 0.945 200 K CB -0.053 32.290 32.500 -0.261 0.000 0.750 200 K HN 0.573 nan 8.250 nan 0.000 0.464 201 T N -1.410 113.165 114.554 0.035 0.000 3.118 201 T HA -0.019 4.334 4.350 0.004 0.000 0.260 201 T C 0.763 175.520 174.700 0.095 0.000 1.139 201 T CA 0.172 62.358 62.100 0.143 0.000 1.085 201 T CB -0.245 68.802 68.868 0.300 0.000 0.934 201 T HN 0.331 nan 8.240 nan 0.000 0.518 202 S N 0.060 115.800 115.700 0.068 0.000 2.564 202 S HA 0.497 4.970 4.470 0.004 0.000 0.274 202 S C 0.745 175.354 174.600 0.015 0.000 1.124 202 S CA -0.181 58.042 58.200 0.039 0.000 0.869 202 S CB 1.701 64.924 63.200 0.038 0.000 1.105 202 S HN 0.256 nan 8.310 nan 0.000 0.472 203 T N -0.827 113.732 114.554 0.009 0.000 3.067 203 T HA 0.254 4.607 4.350 0.004 0.000 0.257 203 T C 0.606 175.304 174.700 -0.004 0.000 1.105 203 T CA 0.383 62.483 62.100 -0.000 0.000 1.104 203 T CB -0.346 68.522 68.868 0.000 0.000 0.925 203 T HN 0.576 nan 8.240 nan 0.000 0.498 204 S N 2.068 117.766 115.700 -0.002 0.000 2.607 204 S HA 0.670 5.143 4.470 0.004 0.000 0.303 204 S C -2.850 171.744 174.600 -0.011 0.000 1.086 204 S CA -1.369 56.826 58.200 -0.009 0.000 0.995 204 S CB 1.634 64.829 63.200 -0.009 0.000 1.084 204 S HN 0.136 nan 8.310 nan 0.000 0.507 205 P HA 0.300 nan 4.420 nan 0.000 0.272 205 P C -0.844 176.434 177.300 -0.036 0.000 1.230 205 P CA -0.340 62.740 63.100 -0.033 0.000 0.788 205 P CB 0.267 31.939 31.700 -0.046 0.000 0.949 206 I N 1.192 121.734 120.570 -0.047 0.000 2.371 206 I HA 0.171 4.344 4.170 0.004 0.000 0.290 206 I C -0.215 175.857 176.117 -0.076 0.000 1.028 206 I CA -0.383 60.886 61.300 -0.052 0.000 1.345 206 I CB 0.713 38.683 38.000 -0.050 0.000 1.407 206 I HN -0.060 nan 8.210 nan 0.000 0.501 207 V N 7.015 126.890 119.914 -0.066 0.000 2.444 207 V HA 0.452 4.575 4.120 0.004 0.000 0.294 207 V C -0.170 175.882 176.094 -0.070 0.000 1.022 207 V CA -0.774 61.478 62.300 -0.079 0.000 0.850 207 V CB 1.570 33.356 31.823 -0.063 0.000 0.992 207 V HN 0.534 nan 8.190 nan 0.000 0.426 208 K N 2.695 123.041 120.400 -0.090 0.000 2.324 208 K HA 0.822 5.145 4.320 0.004 0.000 0.253 208 K C -0.767 175.816 176.600 -0.029 0.000 0.932 208 K CA -0.433 55.817 56.287 -0.062 0.000 0.799 208 K CB 2.243 34.693 32.500 -0.084 0.000 1.154 208 K HN 0.681 nan 8.250 nan 0.000 0.425 209 S N 1.336 117.054 115.700 0.030 0.000 2.618 209 S HA 0.803 5.276 4.470 0.004 0.000 0.277 209 S C -1.227 173.494 174.600 0.201 0.000 1.138 209 S CA -0.856 57.384 58.200 0.067 0.000 0.844 209 S CB 1.232 64.431 63.200 -0.003 0.000 1.127 209 S HN 0.516 nan 8.310 nan 0.000 0.474 210 F N -0.455 119.556 119.950 0.102 0.000 2.711 210 F HA 0.700 5.229 4.527 0.004 0.000 0.313 210 F C -1.433 174.461 175.800 0.156 0.000 1.141 210 F CA -0.979 57.084 58.000 0.105 0.000 0.941 210 F CB 1.017 40.076 39.000 0.099 0.000 1.349 210 F HN 0.503 nan 8.300 nan 0.000 0.464 211 N N 1.036 119.899 118.700 0.270 0.000 2.342 211 N HA 0.383 5.125 4.740 0.004 0.000 0.293 211 N C 0.320 176.038 175.510 0.347 0.000 1.026 211 N CA -0.975 52.169 53.050 0.158 0.000 0.857 211 N CB 2.274 40.816 38.487 0.091 0.000 1.256 211 N HN 0.651 nan 8.380 nan 0.000 0.484 212 R N 1.172 121.840 120.500 0.281 0.000 2.170 212 R HA -0.149 4.193 4.340 0.004 0.000 0.242 212 R C 0.406 176.810 176.300 0.173 0.000 1.145 212 R CA 1.385 57.649 56.100 0.272 0.000 0.984 212 R CB -0.111 30.230 30.300 0.067 0.000 0.869 212 R HN 0.636 nan 8.270 nan 0.000 0.455 213 N N -0.239 118.534 118.700 0.122 0.000 2.321 213 N HA 0.023 4.766 4.740 0.004 0.000 0.242 213 N C -0.760 174.801 175.510 0.086 0.000 1.141 213 N CA -0.193 52.907 53.050 0.085 0.000 0.864 213 N CB 0.277 38.791 38.487 0.045 0.000 1.100 213 N HN 0.085 nan 8.380 nan 0.000 0.510 214 E N -0.162 120.109 120.200 0.120 0.000 2.374 214 E HA 0.406 4.759 4.350 0.004 0.000 0.260 214 E C -0.766 175.878 176.600 0.075 0.000 1.101 214 E CA -0.328 56.133 56.400 0.102 0.000 0.907 214 E CB 1.084 30.867 29.700 0.139 0.000 1.014 214 E HN 0.282 nan 8.360 nan 0.000 0.427 215 C N 0.000 119.335 119.300 0.058 0.000 2.653 215 C HA 0.000 4.463 4.460 0.004 0.000 0.325 215 C CA 0.000 59.044 59.018 0.044 0.000 1.963 215 C CB 0.000 27.761 27.740 0.036 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568