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 2rc9_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLHLRVVTLI EHPFVFTREV DDEGLcPAGQ LCLDPMTNDS SMLDRLFSSL DATA SEQUENCE HSSNDTVPIK FKKcCYGYCI DLLEQLAEDM NFDFDLYIVG DGKYGAWKNG DATA SEQUENCE HWTGLVGDLL SGTANMAVTS FSINTARSQV IDFTSPFFST SLGILVRTRG DATA SEQUENCE TELSGIHDPK LHHPSQGFRF GTVRESSAED YVRQSFPEMH EYMRRYNVPA DATA SEQUENCE TPDGVQYLKN DPEKLDAFIM DKALLDYEVS IDADCKLLTV GKPFAIEGYG DATA SEQUENCE IGLPPNSPLT SNISELISQY KSHGFMDVLH DKWYK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.667 176.600 0.111 0.000 0.988 4 K CA 0.000 56.338 56.287 0.086 0.000 0.838 4 K CB 0.000 32.541 32.500 0.068 0.000 1.064 5 L N 3.174 124.488 121.223 0.151 0.000 2.436 5 L HA 0.378 4.715 4.340 -0.006 0.000 0.265 5 L C 0.140 177.128 176.870 0.197 0.000 1.168 5 L CA -0.686 54.240 54.840 0.144 0.000 0.815 5 L CB 0.641 42.766 42.059 0.109 0.000 1.109 5 L HN 0.624 nan 8.230 nan 0.000 0.462 6 H N 2.275 121.379 119.070 0.056 0.000 2.466 6 H HA 0.623 5.175 4.556 -0.006 0.000 0.338 6 H C -1.271 174.053 175.328 -0.006 0.000 1.091 6 H CA -0.454 55.624 56.048 0.049 0.000 1.207 6 H CB 1.068 30.832 29.762 0.003 0.000 1.466 6 H HN 0.345 nan 8.280 nan 0.000 0.493 7 L N 5.126 126.023 121.223 -0.542 0.000 2.385 7 L HA 0.473 4.810 4.340 -0.006 0.000 0.273 7 L C -0.199 176.441 176.870 -0.384 0.000 0.990 7 L CA -0.942 53.662 54.840 -0.394 0.000 0.821 7 L CB 2.074 43.817 42.059 -0.527 0.000 1.279 7 L HN 0.552 nan 8.230 nan 0.000 0.412 8 R N 2.106 122.503 120.500 -0.173 0.000 2.221 8 R HA 0.587 4.923 4.340 -0.006 0.000 0.327 8 R C -1.309 174.982 176.300 -0.015 0.000 1.033 8 R CA -0.365 55.688 56.100 -0.078 0.000 0.887 8 R CB 1.192 31.499 30.300 0.012 0.000 1.057 8 R HN 0.424 nan 8.270 nan 0.000 0.455 9 V N 5.576 125.493 119.914 0.005 0.000 2.459 9 V HA 0.336 4.453 4.120 -0.006 0.000 0.295 9 V C -0.446 175.540 176.094 -0.179 0.000 1.029 9 V CA -0.794 61.455 62.300 -0.085 0.000 0.874 9 V CB 1.692 33.423 31.823 -0.154 0.000 0.985 9 V HN 0.575 nan 8.190 nan 0.000 0.438 10 V N 4.582 124.296 119.914 -0.333 0.000 2.532 10 V HA 0.790 4.907 4.120 -0.006 0.000 0.295 10 V C 0.073 175.882 176.094 -0.475 0.000 1.041 10 V CA 0.391 62.262 62.300 -0.715 0.000 0.926 10 V CB 2.078 33.473 31.823 -0.713 0.000 0.992 10 V HN 1.059 nan 8.190 nan 0.000 0.457 11 T N 5.494 119.758 114.554 -0.485 0.000 2.804 11 T HA 0.670 5.016 4.350 -0.006 0.000 0.290 11 T C -1.597 172.879 174.700 -0.374 0.000 1.099 11 T CA -0.552 61.336 62.100 -0.354 0.000 1.011 11 T CB 1.526 70.250 68.868 -0.241 0.000 1.291 11 T HN 0.824 nan 8.240 nan 0.000 0.523 12 L N 2.381 123.391 121.223 -0.356 0.000 2.493 12 L HA 0.582 4.918 4.340 -0.006 0.000 0.265 12 L C -1.357 175.328 176.870 -0.308 0.000 0.954 12 L CA -1.041 53.564 54.840 -0.393 0.000 0.844 12 L CB 1.504 43.175 42.059 -0.646 0.000 1.302 12 L HN 0.526 nan 8.230 nan 0.000 0.405 13 I N 3.607 124.030 120.570 -0.245 0.000 2.436 13 I HA 0.303 4.469 4.170 -0.006 0.000 0.289 13 I C -0.024 175.945 176.117 -0.246 0.000 1.083 13 I CA 0.306 61.482 61.300 -0.206 0.000 1.372 13 I CB 0.456 38.376 38.000 -0.133 0.000 1.408 13 I HN 0.591 nan 8.210 nan 0.000 0.516 14 E N 5.506 125.553 120.200 -0.255 0.000 2.334 14 E HA 0.314 4.660 4.350 -0.006 0.000 0.280 14 E C -1.115 175.296 176.600 -0.315 0.000 0.899 14 E CA -0.465 55.788 56.400 -0.245 0.000 0.813 14 E CB 0.903 30.555 29.700 -0.081 0.000 1.318 14 E HN 0.576 nan 8.360 nan 0.000 0.399 15 H N 4.547 123.282 119.070 -0.558 0.000 2.652 15 H HA 0.221 4.773 4.556 -0.006 0.000 0.349 15 H C -1.650 173.118 175.328 -0.932 0.000 1.099 15 H CA -2.006 53.396 56.048 -1.077 0.000 1.417 15 H CB 1.064 30.306 29.762 -0.866 0.000 1.457 15 H HN 0.357 nan 8.280 nan 0.000 0.568 16 P HA 0.044 nan 4.420 nan 0.000 0.259 16 P C 0.058 176.733 177.300 -1.043 0.000 1.530 16 P CA 0.181 62.482 63.100 -1.331 0.000 1.022 16 P CB -0.049 30.901 31.700 -1.251 0.000 1.514 17 F N 0.039 119.584 119.950 -0.675 0.000 2.270 17 F HA 0.036 4.559 4.527 -0.007 0.000 0.295 17 F C 1.165 176.681 175.800 -0.474 0.000 1.087 17 F CA 0.937 58.644 58.000 -0.488 0.000 1.365 17 F CB 0.177 38.935 39.000 -0.404 0.000 1.056 17 F HN -0.278 nan 8.300 nan 0.000 0.506 18 V N -0.277 119.407 119.914 -0.384 0.000 2.711 18 V HA 0.325 4.441 4.120 -0.006 0.000 0.304 18 V C -1.003 174.806 176.094 -0.474 0.000 1.097 18 V CA -1.080 61.004 62.300 -0.360 0.000 0.906 18 V CB 1.849 33.535 31.823 -0.229 0.000 1.015 18 V HN -0.141 nan 8.190 nan 0.000 0.427 19 F N 1.401 121.006 119.950 -0.575 0.000 2.575 19 F HA 0.851 5.374 4.527 -0.006 0.000 0.330 19 F C 0.623 176.130 175.800 -0.489 0.000 1.056 19 F CA -0.615 57.003 58.000 -0.636 0.000 0.964 19 F CB 2.396 40.566 39.000 -1.383 0.000 1.258 19 F HN 0.561 nan 8.300 nan 0.000 0.484 20 T N -0.829 113.740 114.554 0.025 0.000 2.908 20 T HA 0.855 5.201 4.350 -0.006 0.000 0.290 20 T C -0.820 174.064 174.700 0.306 0.000 1.034 20 T CA -1.022 61.165 62.100 0.145 0.000 1.010 20 T CB 2.328 71.267 68.868 0.119 0.000 1.068 20 T HN 0.843 nan 8.240 nan 0.000 0.481 21 R N 0.358 121.064 120.500 0.343 0.000 2.867 21 R HA 0.723 5.060 4.340 -0.006 0.000 0.268 21 R C -0.994 175.398 176.300 0.152 0.000 1.014 21 R CA -1.087 55.157 56.100 0.240 0.000 0.946 21 R CB 1.010 31.436 30.300 0.210 0.000 1.208 21 R HN 0.407 nan 8.270 nan 0.000 0.477 22 E N 1.257 121.519 120.200 0.104 0.000 2.390 22 E HA 0.092 4.438 4.350 -0.006 0.000 0.261 22 E C 0.344 176.983 176.600 0.065 0.000 1.076 22 E CA -0.356 56.091 56.400 0.078 0.000 0.905 22 E CB 0.889 30.623 29.700 0.057 0.000 0.984 22 E HN 0.493 nan 8.360 nan 0.000 0.427 23 V N -0.330 119.619 119.914 0.058 0.000 2.999 23 V HA 0.015 4.131 4.120 -0.006 0.000 0.307 23 V C 0.580 176.692 176.094 0.030 0.000 1.084 23 V CA -0.784 61.544 62.300 0.046 0.000 1.155 23 V CB 0.305 32.154 31.823 0.043 0.000 0.975 23 V HN 0.645 nan 8.190 nan 0.000 0.490 24 D N 1.926 122.340 120.400 0.022 0.000 2.356 24 D HA 0.041 4.677 4.640 -0.006 0.000 0.258 24 D C 0.712 177.018 176.300 0.010 0.000 1.279 24 D CA -0.003 54.003 54.000 0.011 0.000 1.016 24 D CB 0.024 40.827 40.800 0.005 0.000 1.107 24 D HN 0.544 nan 8.370 nan 0.000 0.544 25 D N -1.007 119.396 120.400 0.005 0.000 2.239 25 D HA -0.156 4.480 4.640 -0.006 0.000 0.202 25 D C 0.995 177.297 176.300 0.004 0.000 0.993 25 D CA 1.202 55.203 54.000 0.003 0.000 0.874 25 D CB 0.014 40.815 40.800 0.001 0.000 0.922 25 D HN 0.549 nan 8.370 nan 0.000 0.464 26 E N -1.451 118.752 120.200 0.006 0.000 2.498 26 E HA 0.274 4.620 4.350 -0.006 0.000 0.203 26 E C 1.092 177.698 176.600 0.010 0.000 1.013 26 E CA 0.256 56.660 56.400 0.006 0.000 0.927 26 E CB 0.851 30.555 29.700 0.007 0.000 1.012 26 E HN 0.198 nan 8.360 nan 0.000 0.482 27 G N 1.495 110.303 108.800 0.013 0.000 2.143 27 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.248 27 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.248 27 G C -0.044 174.872 174.900 0.027 0.000 0.991 27 G CA 0.178 45.289 45.100 0.018 0.000 0.689 27 G HN 0.071 nan 8.290 nan 0.000 0.522 28 L N -0.879 120.359 121.223 0.026 0.000 2.331 28 L HA 0.771 5.108 4.340 -0.006 0.000 0.268 28 L C 0.648 177.539 176.870 0.035 0.000 1.015 28 L CA -0.831 54.028 54.840 0.031 0.000 0.807 28 L CB 1.900 43.973 42.059 0.023 0.000 1.293 28 L HN 0.134 nan 8.230 nan 0.000 0.451 29 c N 2.437 121.061 118.600 0.042 0.000 3.169 29 c HA 0.328 4.894 4.570 -0.006 0.000 0.232 29 c C -2.221 171.889 174.090 0.034 0.000 1.316 29 c CA -1.326 55.032 56.329 0.048 0.000 1.545 29 c CB -0.440 42.118 42.510 0.080 0.000 1.785 29 c HN 0.490 nan 8.230 nan 0.000 0.454 30 P HA 0.131 nan 4.420 nan 0.000 0.262 30 P C 0.571 177.862 177.300 -0.015 0.000 1.182 30 P CA 1.309 64.408 63.100 -0.002 0.000 0.761 30 P CB 0.597 32.287 31.700 -0.017 0.000 0.795 31 A N 1.623 124.443 122.820 0.000 0.000 2.832 31 A HA -0.018 4.298 4.320 -0.006 0.000 0.280 31 A C 0.689 178.293 177.584 0.033 0.000 1.464 31 A CA 1.179 53.218 52.037 0.002 0.000 0.804 31 A CB -2.150 16.815 19.000 -0.058 0.000 1.020 31 A HN 0.987 nan 8.150 nan 0.000 0.563 32 G N -2.091 106.757 108.800 0.080 0.000 2.682 32 G HA2 0.610 4.566 3.960 -0.006 0.000 0.303 32 G HA3 0.610 4.566 3.960 -0.006 0.000 0.303 32 G C -1.418 173.579 174.900 0.162 0.000 1.341 32 G CA -0.324 44.868 45.100 0.154 0.000 0.784 32 G HN 0.454 nan 8.290 nan 0.000 0.497 33 Q N 0.036 119.953 119.800 0.196 0.000 2.330 33 Q HA 0.400 4.736 4.340 -0.006 0.000 0.269 33 Q C -0.789 175.325 176.000 0.190 0.000 1.022 33 Q CA -0.831 55.094 55.803 0.203 0.000 0.796 33 Q CB 2.595 31.508 28.738 0.291 0.000 1.271 33 Q HN 0.529 nan 8.270 nan 0.000 0.450 34 L N 3.438 124.758 121.223 0.161 0.000 2.525 34 L HA 0.108 4.444 4.340 -0.006 0.000 0.278 34 L C -0.186 176.812 176.870 0.213 0.000 1.218 34 L CA 0.407 55.342 54.840 0.159 0.000 0.878 34 L CB 0.192 42.329 42.059 0.129 0.000 1.127 34 L HN 0.875 nan 8.230 nan 0.000 0.492 35 C N 3.976 123.399 119.300 0.204 0.000 3.291 35 C HA 0.712 5.168 4.460 -0.006 0.000 0.316 35 C C -0.796 174.312 174.990 0.197 0.000 1.391 35 C CA -1.450 57.719 59.018 0.251 0.000 1.394 35 C CB 0.869 28.735 27.740 0.209 0.000 1.744 35 C HN 0.800 nan 8.230 nan 0.000 0.461 36 L N 1.329 122.680 121.223 0.213 0.000 2.346 36 L HA 0.525 4.861 4.340 -0.006 0.000 0.274 36 L C -0.791 176.125 176.870 0.077 0.000 1.007 36 L CA 0.058 54.943 54.840 0.075 0.000 0.818 36 L CB 1.683 43.639 42.059 -0.171 0.000 1.284 36 L HN 0.779 nan 8.230 nan 0.000 0.424 37 D N 3.176 123.588 120.400 0.020 0.000 2.517 37 D HA 0.255 4.891 4.640 -0.006 0.000 0.301 37 D C -1.974 174.183 176.300 -0.239 0.000 1.202 37 D CA -1.602 52.386 54.000 -0.020 0.000 0.910 37 D CB 1.081 41.912 40.800 0.052 0.000 1.021 37 D HN 0.171 nan 8.370 nan 0.000 0.499 38 P HA 0.126 nan 4.420 nan 0.000 0.261 38 P C 0.374 177.278 177.300 -0.660 0.000 1.268 38 P CA -0.024 62.408 63.100 -1.112 0.000 0.833 38 P CB -0.057 31.122 31.700 -0.868 0.000 1.231 39 M N -0.229 119.195 119.600 -0.293 0.000 2.573 39 M HA -0.162 4.315 4.480 -0.006 0.000 0.184 39 M C -0.445 175.774 176.300 -0.135 0.000 0.953 39 M CA 0.947 56.160 55.300 -0.145 0.000 0.592 39 M CB -2.067 30.482 32.600 -0.086 0.000 1.151 39 M HN 0.109 nan 8.290 nan 0.000 0.850 40 T N -0.149 114.334 114.554 -0.119 0.000 2.894 40 T HA 0.605 4.951 4.350 -0.006 0.000 0.309 40 T C 0.143 174.810 174.700 -0.055 0.000 1.208 40 T CA -0.283 61.757 62.100 -0.100 0.000 1.016 40 T CB 0.965 69.742 68.868 -0.152 0.000 1.192 40 T HN 0.569 nan 8.240 nan 0.000 0.491 41 N N 1.570 120.249 118.700 -0.036 0.000 2.235 41 N HA 0.192 4.928 4.740 -0.006 0.000 0.231 41 N C -0.621 174.869 175.510 -0.033 0.000 1.177 41 N CA -0.416 52.631 53.050 -0.006 0.000 0.874 41 N CB 0.335 38.838 38.487 0.026 0.000 1.097 41 N HN 0.508 nan 8.380 nan 0.000 0.518 42 D N -0.135 120.226 120.400 -0.065 0.000 2.313 42 D HA 0.179 4.815 4.640 -0.006 0.000 0.239 42 D C 0.810 177.065 176.300 -0.074 0.000 1.142 42 D CA -0.216 53.750 54.000 -0.058 0.000 0.847 42 D CB 1.571 42.339 40.800 -0.054 0.000 1.082 42 D HN 0.015 nan 8.370 nan 0.000 0.480 43 S N 2.357 118.027 115.700 -0.050 0.000 2.399 43 S HA -0.142 4.324 4.470 -0.006 0.000 0.231 43 S C 1.768 176.349 174.600 -0.033 0.000 1.022 43 S CA 1.468 59.641 58.200 -0.046 0.000 0.983 43 S CB 0.042 63.233 63.200 -0.016 0.000 0.803 43 S HN 0.512 nan 8.310 nan 0.000 0.480 44 S N 1.111 116.795 115.700 -0.026 0.000 2.368 44 S HA -0.073 4.394 4.470 -0.006 0.000 0.224 44 S C 1.787 176.373 174.600 -0.025 0.000 1.029 44 S CA 1.478 59.668 58.200 -0.016 0.000 0.988 44 S CB -0.412 62.780 63.200 -0.013 0.000 0.838 44 S HN 0.521 nan 8.310 nan 0.000 0.462 45 M N 1.831 121.403 119.600 -0.047 0.000 2.080 45 M HA -0.045 4.432 4.480 -0.006 0.000 0.260 45 M C 1.725 177.973 176.300 -0.087 0.000 1.068 45 M CA 1.569 56.829 55.300 -0.066 0.000 1.109 45 M CB -0.681 31.866 32.600 -0.089 0.000 1.342 45 M HN 0.245 nan 8.290 nan 0.000 0.405 46 L N -0.699 120.461 121.223 -0.105 0.000 2.017 46 L HA -0.243 4.093 4.340 -0.006 0.000 0.208 46 L C 2.077 179.001 176.870 0.091 0.000 1.073 46 L CA 1.254 56.045 54.840 -0.082 0.000 0.745 46 L CB -1.202 40.768 42.059 -0.149 0.000 0.894 46 L HN 0.263 nan 8.230 nan 0.000 0.432 47 D N -0.037 120.411 120.400 0.079 0.000 2.126 47 D HA -0.249 4.387 4.640 -0.006 0.000 0.190 47 D C 2.189 178.539 176.300 0.084 0.000 1.001 47 D CA 1.393 55.456 54.000 0.104 0.000 0.841 47 D CB -0.164 40.667 40.800 0.052 0.000 0.949 47 D HN 0.097 nan 8.370 nan 0.000 0.446 48 R N 0.508 121.024 120.500 0.027 0.000 2.080 48 R HA -0.052 4.284 4.340 -0.006 0.000 0.236 48 R C 2.438 178.733 176.300 -0.008 0.000 1.137 48 R CA 1.050 57.155 56.100 0.009 0.000 0.943 48 R CB -0.740 29.556 30.300 -0.007 0.000 0.846 48 R HN 0.194 nan 8.270 nan 0.000 0.431 49 L N -0.781 120.403 121.223 -0.066 0.000 2.017 49 L HA -0.118 4.219 4.340 -0.006 0.000 0.208 49 L C 2.250 178.997 176.870 -0.205 0.000 1.073 49 L CA 1.289 56.032 54.840 -0.162 0.000 0.745 49 L CB -0.500 41.380 42.059 -0.298 0.000 0.894 49 L HN 0.146 nan 8.230 nan 0.000 0.432 50 F N -0.069 119.857 119.950 -0.039 0.000 2.216 50 F HA -0.207 4.316 4.527 -0.006 0.000 0.300 50 F C 2.746 178.510 175.800 -0.060 0.000 1.085 50 F CA 1.313 59.270 58.000 -0.070 0.000 1.326 50 F CB -0.728 38.296 39.000 0.041 0.000 1.027 50 F HN -0.024 nan 8.300 nan 0.000 0.497 51 S N -0.731 115.067 115.700 0.165 0.000 2.356 51 S HA -0.182 4.285 4.470 -0.006 0.000 0.223 51 S C 2.346 176.986 174.600 0.068 0.000 1.032 51 S CA 1.492 59.770 58.200 0.129 0.000 1.005 51 S CB -0.504 62.747 63.200 0.085 0.000 0.867 51 S HN 0.292 nan 8.310 nan 0.000 0.449 52 S N 1.430 117.138 115.700 0.013 0.000 2.356 52 S HA -0.057 4.409 4.470 -0.006 0.000 0.223 52 S C 1.813 176.398 174.600 -0.025 0.000 1.032 52 S CA 0.941 59.137 58.200 -0.007 0.000 1.005 52 S CB -0.474 62.711 63.200 -0.025 0.000 0.867 52 S HN 0.307 nan 8.310 nan 0.000 0.449 53 L N 1.497 122.667 121.223 -0.088 0.000 2.042 53 L HA -0.161 4.175 4.340 -0.006 0.000 0.210 53 L C 2.113 178.915 176.870 -0.113 0.000 1.076 53 L CA 1.910 56.665 54.840 -0.142 0.000 0.749 53 L CB -0.529 41.384 42.059 -0.243 0.000 0.893 53 L HN 0.369 nan 8.230 nan 0.000 0.432 54 H N -1.308 117.810 119.070 0.080 0.000 2.448 54 H HA 0.186 4.738 4.556 -0.006 0.000 0.292 54 H C 1.457 176.802 175.328 0.029 0.000 1.035 54 H CA 0.619 56.701 56.048 0.055 0.000 1.349 54 H CB -0.509 29.282 29.762 0.048 0.000 1.425 54 H HN 0.453 nan 8.280 nan 0.000 0.539 55 S N 0.264 116.039 115.700 0.126 0.000 2.589 55 S HA 0.033 4.499 4.470 -0.006 0.000 0.265 55 S C 1.320 175.950 174.600 0.049 0.000 1.342 55 S CA -0.266 57.977 58.200 0.072 0.000 1.005 55 S CB 1.137 64.366 63.200 0.048 0.000 0.909 55 S HN 0.105 nan 8.310 nan 0.000 0.555 56 S N 1.133 116.854 115.700 0.035 0.000 2.727 56 S HA 0.087 4.553 4.470 -0.006 0.000 0.226 56 S C 0.466 175.076 174.600 0.016 0.000 0.963 56 S CA 0.249 58.464 58.200 0.024 0.000 0.950 56 S CB -1.026 62.185 63.200 0.019 0.000 0.779 56 S HN 0.753 nan 8.310 nan 0.000 0.532 57 N N 1.894 120.603 118.700 0.015 0.000 2.752 57 N HA 0.088 4.825 4.740 -0.006 0.000 0.260 57 N C -1.769 173.741 175.510 0.001 0.000 1.562 57 N CA -0.380 52.674 53.050 0.006 0.000 0.788 57 N CB 0.470 38.959 38.487 0.004 0.000 1.192 57 N HN -0.100 nan 8.380 nan 0.000 0.503 58 D N 0.838 121.237 120.400 -0.001 0.000 2.342 58 D HA 0.049 4.685 4.640 -0.006 0.000 0.260 58 D C 0.579 176.866 176.300 -0.021 0.000 1.278 58 D CA 0.294 54.286 54.000 -0.012 0.000 0.910 58 D CB 0.579 41.373 40.800 -0.010 0.000 1.079 58 D HN 0.498 nan 8.370 nan 0.000 0.496 59 T N -0.019 114.519 114.554 -0.026 0.000 3.132 59 T HA 0.165 4.512 4.350 -0.006 0.000 0.274 59 T C 0.694 175.364 174.700 -0.049 0.000 1.011 59 T CA -0.487 61.592 62.100 -0.035 0.000 0.899 59 T CB -0.135 68.716 68.868 -0.028 0.000 1.089 59 T HN 0.075 nan 8.240 nan 0.000 0.543 60 V N 3.894 123.780 119.914 -0.047 0.000 2.557 60 V HA 0.164 4.281 4.120 -0.006 0.000 0.301 60 V C -2.024 174.009 176.094 -0.102 0.000 1.026 60 V CA -1.335 60.938 62.300 -0.045 0.000 1.137 60 V CB 0.076 31.877 31.823 -0.037 0.000 0.917 60 V HN 0.320 nan 8.190 nan 0.000 0.484 61 P HA 0.040 nan 4.420 nan 0.000 0.260 61 P C 1.181 178.298 177.300 -0.304 0.000 1.185 61 P CA 0.135 63.003 63.100 -0.387 0.000 0.763 61 P CB 0.247 31.431 31.700 -0.861 0.000 0.776 62 I N 3.009 123.468 120.570 -0.185 0.000 2.530 62 I HA -0.287 3.879 4.170 -0.006 0.000 0.257 62 I C 1.641 177.710 176.117 -0.079 0.000 1.179 62 I CA 1.356 62.598 61.300 -0.097 0.000 1.440 62 I CB -0.803 37.158 38.000 -0.065 0.000 1.087 62 I HN 0.282 nan 8.210 nan 0.000 0.440 63 K N 0.953 121.258 120.400 -0.157 0.000 2.211 63 K HA -0.112 4.205 4.320 -0.006 0.000 0.203 63 K C 1.576 178.223 176.600 0.078 0.000 1.050 63 K CA 1.341 57.580 56.287 -0.080 0.000 0.945 63 K CB -0.516 31.904 32.500 -0.134 0.000 0.732 63 K HN 0.244 nan 8.250 nan 0.000 0.451 64 F N 1.972 121.907 119.950 -0.025 0.000 2.558 64 F HA 0.181 4.705 4.527 -0.006 0.000 0.298 64 F C 0.521 176.310 175.800 -0.019 0.000 1.119 64 F CA -0.047 57.934 58.000 -0.031 0.000 1.451 64 F CB -0.272 38.687 39.000 -0.069 0.000 1.091 64 F HN -0.130 nan 8.300 nan 0.000 0.563 65 K N 1.750 122.243 120.400 0.155 0.000 2.258 65 K HA 0.348 4.664 4.320 -0.006 0.000 0.284 65 K C 0.066 176.727 176.600 0.101 0.000 1.051 65 K CA -0.198 56.152 56.287 0.105 0.000 0.923 65 K CB 1.183 33.719 32.500 0.061 0.000 1.046 65 K HN 0.007 nan 8.250 nan 0.000 0.474 66 K N 1.269 121.736 120.400 0.111 0.000 2.495 66 K HA 0.446 4.762 4.320 -0.006 0.000 0.268 66 K C -1.096 175.582 176.600 0.130 0.000 1.008 66 K CA -0.902 55.453 56.287 0.114 0.000 0.882 66 K CB 1.780 34.348 32.500 0.114 0.000 1.443 66 K HN 0.495 nan 8.250 nan 0.000 0.447 67 c N 1.331 120.020 118.600 0.148 0.000 2.264 67 c HA 0.370 4.936 4.570 -0.006 0.000 0.324 67 c C 0.565 174.801 174.090 0.243 0.000 1.267 67 c CA -0.883 55.553 56.329 0.179 0.000 1.618 67 c CB -0.219 42.385 42.510 0.156 0.000 2.278 67 c HN 0.666 nan 8.230 nan 0.000 0.499 68 C N 3.785 123.212 119.300 0.211 0.000 2.466 68 C HA 0.726 5.182 4.460 -0.006 0.000 0.379 68 C C -0.142 175.011 174.990 0.272 0.000 1.251 68 C CA 0.037 59.159 59.018 0.173 0.000 2.263 68 C CB -0.694 27.107 27.740 0.102 0.000 2.511 68 C HN 0.913 nan 8.230 nan 0.000 0.573 69 Y N 0.777 121.102 120.300 0.043 0.000 2.656 69 Y HA 0.862 5.408 4.550 -0.006 0.000 0.334 69 Y C -0.140 175.646 175.900 -0.189 0.000 1.179 69 Y CA -0.131 57.957 58.100 -0.020 0.000 1.050 69 Y CB 0.958 39.447 38.460 0.047 0.000 1.308 69 Y HN 1.165 nan 8.280 nan 0.000 0.456 70 G N 0.003 108.481 108.800 -0.538 0.000 2.346 70 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.294 70 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.294 70 G C -0.718 173.328 174.900 -1.423 0.000 1.294 70 G CA -0.337 43.876 45.100 -1.479 0.000 0.962 70 G HN 1.190 nan 8.290 nan 0.000 0.508 71 Y N -0.235 119.081 120.300 -1.640 0.000 2.114 71 Y HA -0.191 4.355 4.550 -0.007 0.000 0.282 71 Y C 3.032 178.717 175.900 -0.357 0.000 1.165 71 Y CA 3.097 60.688 58.100 -0.847 0.000 1.148 71 Y CB -0.216 37.929 38.460 -0.524 0.000 0.972 71 Y HN 0.530 nan 8.280 nan 0.000 0.504 72 C N -0.204 119.118 119.300 0.035 0.000 2.468 72 C HA -0.054 4.402 4.460 -0.006 0.000 0.277 72 C C 2.505 177.441 174.990 -0.091 0.000 1.400 72 C CA 0.097 59.121 59.018 0.010 0.000 1.770 72 C CB -1.158 26.575 27.740 -0.011 0.000 1.905 72 C HN 0.592 nan 8.230 nan 0.000 0.519 73 I N 1.231 121.728 120.570 -0.121 0.000 2.233 73 I HA -0.081 4.085 4.170 -0.006 0.000 0.243 73 I C 2.103 178.223 176.117 0.006 0.000 1.093 73 I CA 1.591 62.856 61.300 -0.058 0.000 1.380 73 I CB -1.595 36.395 38.000 -0.017 0.000 1.067 73 I HN 0.255 nan 8.210 nan 0.000 0.413 74 D N 0.993 121.407 120.400 0.023 0.000 2.133 74 D HA -0.215 4.422 4.640 -0.006 0.000 0.195 74 D C 2.166 178.527 176.300 0.102 0.000 0.997 74 D CA 1.144 55.217 54.000 0.122 0.000 0.840 74 D CB -0.320 40.601 40.800 0.202 0.000 0.947 74 D HN 0.210 nan 8.370 nan 0.000 0.452 75 L N 0.209 121.432 121.223 -0.000 0.000 2.056 75 L HA -0.043 4.293 4.340 -0.006 0.000 0.207 75 L C 2.010 178.922 176.870 0.069 0.000 1.078 75 L CA 1.203 56.069 54.840 0.043 0.000 0.749 75 L CB -0.643 41.365 42.059 -0.084 0.000 0.901 75 L HN 0.029 nan 8.230 nan 0.000 0.433 76 L N -0.178 121.031 121.223 -0.025 0.000 2.046 76 L HA -0.194 4.142 4.340 -0.006 0.000 0.208 76 L C 2.321 179.149 176.870 -0.070 0.000 1.077 76 L CA 1.847 56.630 54.840 -0.095 0.000 0.747 76 L CB -0.792 41.101 42.059 -0.276 0.000 0.896 76 L HN 0.415 nan 8.230 nan 0.000 0.432 77 E N -1.030 119.183 120.200 0.022 0.000 2.077 77 E HA -0.286 4.060 4.350 -0.006 0.000 0.193 77 E C 2.155 178.775 176.600 0.034 0.000 0.989 77 E CA 1.237 57.699 56.400 0.104 0.000 0.800 77 E CB -0.128 29.657 29.700 0.143 0.000 0.746 77 E HN 0.488 nan 8.360 nan 0.000 0.452 78 Q N 0.865 120.686 119.800 0.035 0.000 2.079 78 Q HA -0.098 4.238 4.340 -0.006 0.000 0.200 78 Q C 1.987 178.020 176.000 0.054 0.000 0.974 78 Q CA 1.210 56.996 55.803 -0.028 0.000 0.840 78 Q CB -0.127 28.502 28.738 -0.182 0.000 0.898 78 Q HN 0.275 nan 8.270 nan 0.000 0.430 79 L N -0.401 120.902 121.223 0.133 0.000 2.046 79 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 79 L C 2.382 179.089 176.870 -0.272 0.000 1.077 79 L CA 1.114 56.028 54.840 0.124 0.000 0.747 79 L CB -0.827 41.384 42.059 0.253 0.000 0.896 79 L HN 0.286 nan 8.230 nan 0.000 0.432 80 A N -0.173 122.292 122.820 -0.591 0.000 1.892 80 A HA -0.302 4.015 4.320 -0.006 0.000 0.218 80 A C 2.278 179.531 177.584 -0.550 0.000 1.188 80 A CA 2.181 53.507 52.037 -1.186 0.000 0.631 80 A CB -0.607 18.131 19.000 -0.435 0.000 0.822 80 A HN 0.509 nan 8.150 nan 0.000 0.447 81 E N -0.472 119.583 120.200 -0.242 0.000 2.031 81 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 81 E C 1.309 177.849 176.600 -0.100 0.000 0.994 81 E CA 1.410 57.731 56.400 -0.131 0.000 0.800 81 E CB -0.144 29.508 29.700 -0.080 0.000 0.752 81 E HN 0.542 nan 8.360 nan 0.000 0.447 82 D N -0.237 120.128 120.400 -0.057 0.000 2.178 82 D HA -0.103 4.534 4.640 -0.006 0.000 0.202 82 D C 1.692 177.990 176.300 -0.003 0.000 0.974 82 D CA 1.006 55.004 54.000 -0.003 0.000 0.841 82 D CB 0.017 40.864 40.800 0.079 0.000 0.953 82 D HN 0.301 nan 8.370 nan 0.000 0.478 83 M N -0.426 119.160 119.600 -0.024 0.000 2.428 83 M HA 0.036 4.512 4.480 -0.006 0.000 0.239 83 M C -0.184 176.149 176.300 0.056 0.000 1.121 83 M CA -0.076 55.260 55.300 0.060 0.000 1.019 83 M CB 0.257 32.991 32.600 0.224 0.000 1.485 83 M HN -0.197 nan 8.290 nan 0.000 0.484 84 N N 1.537 120.202 118.700 -0.059 0.000 2.726 84 N HA -0.192 4.545 4.740 -0.006 0.000 0.253 84 N C -1.438 174.123 175.510 0.085 0.000 1.059 84 N CA 0.482 53.521 53.050 -0.018 0.000 0.701 84 N CB -1.010 37.491 38.487 0.024 0.000 0.899 84 N HN 0.432 nan 8.380 nan 0.000 0.548 85 F N -0.962 119.030 119.950 0.071 0.000 2.561 85 F HA 0.774 5.297 4.527 -0.007 0.000 0.321 85 F C 0.211 176.074 175.800 0.104 0.000 1.065 85 F CA -1.474 56.571 58.000 0.074 0.000 0.934 85 F CB 1.002 40.039 39.000 0.061 0.000 1.215 85 F HN 0.052 nan 8.300 nan 0.000 0.471 86 D N 1.048 121.657 120.400 0.348 0.000 2.442 86 D HA 0.703 5.340 4.640 -0.006 0.000 0.254 86 D C -0.970 175.473 176.300 0.237 0.000 1.069 86 D CA -0.487 53.647 54.000 0.222 0.000 1.017 86 D CB 1.716 42.548 40.800 0.053 0.000 1.172 86 D HN 0.633 nan 8.370 nan 0.000 0.561 87 F N -3.034 116.924 119.950 0.013 0.000 2.654 87 F HA 0.569 5.093 4.527 -0.006 0.000 0.308 87 F C -1.607 174.120 175.800 -0.121 0.000 1.108 87 F CA -1.158 56.718 58.000 -0.207 0.000 0.957 87 F CB 1.526 40.548 39.000 0.037 0.000 1.309 87 F HN 0.024 nan 8.300 nan 0.000 0.446 88 D N 2.073 122.430 120.400 -0.071 0.000 2.248 88 D HA 0.550 5.186 4.640 -0.006 0.000 0.246 88 D C -1.463 174.851 176.300 0.023 0.000 1.027 88 D CA -0.193 53.685 54.000 -0.203 0.000 0.853 88 D CB 2.669 42.862 40.800 -1.012 0.000 1.243 88 D HN 0.610 nan 8.370 nan 0.000 0.462 89 L N 3.283 124.649 121.223 0.238 0.000 2.362 89 L HA 0.472 4.808 4.340 -0.006 0.000 0.275 89 L C -1.477 175.681 176.870 0.480 0.000 0.998 89 L CA -0.698 54.334 54.840 0.321 0.000 0.820 89 L CB 1.090 43.355 42.059 0.343 0.000 1.270 89 L HN 0.391 nan 8.230 nan 0.000 0.415 90 Y N 2.870 123.307 120.300 0.228 0.000 2.581 90 Y HA 0.770 5.317 4.550 -0.006 0.000 0.345 90 Y C -1.173 174.757 175.900 0.050 0.000 1.036 90 Y CA -1.518 56.700 58.100 0.196 0.000 1.042 90 Y CB 1.017 39.635 38.460 0.264 0.000 1.289 90 Y HN 0.414 nan 8.280 nan 0.000 0.471 91 I N 3.369 123.934 120.570 -0.008 0.000 2.342 91 I HA 0.240 4.406 4.170 -0.006 0.000 0.291 91 I C 0.011 176.071 176.117 -0.096 0.000 1.010 91 I CA -1.151 60.069 61.300 -0.134 0.000 1.308 91 I CB 1.541 39.508 38.000 -0.055 0.000 1.400 91 I HN 0.628 nan 8.210 nan 0.000 0.488 92 V N 7.428 127.198 119.914 -0.240 0.000 2.625 92 V HA -0.064 4.052 4.120 -0.006 0.000 0.305 92 V C 1.513 177.588 176.094 -0.032 0.000 1.055 92 V CA 1.067 63.292 62.300 -0.124 0.000 1.209 92 V CB 0.967 32.657 31.823 -0.222 0.000 0.877 92 V HN 1.033 nan 8.190 nan 0.000 0.489 93 G N 4.786 113.612 108.800 0.043 0.000 2.422 93 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.218 93 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.218 93 G C 0.938 175.828 174.900 -0.017 0.000 1.146 93 G CA 0.873 45.976 45.100 0.005 0.000 0.769 93 G HN 0.983 nan 8.290 nan 0.000 0.547 94 D N -0.859 119.532 120.400 -0.014 0.000 2.339 94 D HA 0.198 4.834 4.640 -0.006 0.000 0.217 94 D C 1.743 178.020 176.300 -0.038 0.000 1.050 94 D CA 0.646 54.638 54.000 -0.013 0.000 0.856 94 D CB -0.582 40.226 40.800 0.013 0.000 0.922 94 D HN 0.488 nan 8.370 nan 0.000 0.518 95 G N 0.207 108.960 108.800 -0.080 0.000 2.155 95 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.257 95 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.257 95 G C 0.059 174.867 174.900 -0.153 0.000 0.983 95 G CA 0.335 45.361 45.100 -0.123 0.000 0.676 95 G HN 0.368 nan 8.290 nan 0.000 0.528 96 K N -0.908 119.418 120.400 -0.124 0.000 2.156 96 K HA 0.567 4.883 4.320 -0.006 0.000 0.254 96 K C 0.747 177.257 176.600 -0.150 0.000 0.950 96 K CA -1.014 55.234 56.287 -0.066 0.000 0.849 96 K CB 1.014 33.539 32.500 0.042 0.000 1.100 96 K HN 0.080 nan 8.250 nan 0.000 0.434 97 Y N 0.664 120.952 120.300 -0.020 0.000 2.200 97 Y HA -0.013 4.534 4.550 -0.005 0.000 0.290 97 Y C 1.332 177.294 175.900 0.103 0.000 1.137 97 Y CA 1.463 59.543 58.100 -0.034 0.000 1.163 97 Y CB 0.262 38.778 38.460 0.092 0.000 0.988 97 Y HN 0.860 nan 8.280 nan 0.000 0.518 98 G N -0.799 108.208 108.800 0.344 0.000 2.653 98 G HA2 0.437 4.393 3.960 -0.006 0.000 0.656 98 G HA3 0.437 4.393 3.960 -0.006 0.000 0.656 98 G C -1.527 173.657 174.900 0.473 0.000 1.419 98 G CA -0.704 44.620 45.100 0.374 0.000 0.862 98 G HN 0.530 nan 8.290 nan 0.000 0.639 99 A N 2.011 125.060 122.820 0.382 0.000 2.593 99 A HA 0.824 5.140 4.320 -0.006 0.000 0.290 99 A C -0.840 176.644 177.584 -0.166 0.000 1.126 99 A CA -0.473 51.690 52.037 0.210 0.000 0.695 99 A CB 1.301 20.357 19.000 0.094 0.000 1.290 99 A HN 1.873 nan 8.150 nan 0.000 0.414 100 W N 2.085 122.886 121.300 -0.833 0.000 2.437 100 W HA 0.527 5.184 4.660 -0.006 0.000 0.312 100 W C -0.619 175.584 176.519 -0.525 0.000 1.242 100 W CA 0.212 56.951 57.345 -1.010 0.000 1.340 100 W CB 0.442 29.257 29.460 -1.074 0.000 1.327 100 W HN 0.725 nan 8.180 nan 0.000 0.476 101 K N 6.031 125.850 120.400 -0.969 0.000 2.501 101 K HA 0.128 4.445 4.320 -0.006 0.000 0.252 101 K C 0.133 176.234 176.600 -0.831 0.000 0.934 101 K CA -0.534 55.334 56.287 -0.699 0.000 0.797 101 K CB 0.757 32.993 32.500 -0.439 0.000 1.270 101 K HN 0.531 nan 8.250 nan 0.000 0.431 102 N N 2.308 120.693 118.700 -0.524 0.000 2.721 102 N HA -0.207 4.530 4.740 -0.006 0.000 0.249 102 N C 0.327 175.605 175.510 -0.386 0.000 1.072 102 N CA 1.631 54.490 53.050 -0.318 0.000 0.710 102 N CB -1.362 37.060 38.487 -0.109 0.000 0.993 102 N HN 1.092 nan 8.380 nan 0.000 0.547 103 G N -0.738 107.574 108.800 -0.814 0.000 2.179 103 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.257 103 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.257 103 G C -0.127 174.175 174.900 -0.997 0.000 1.010 103 G CA 1.423 46.003 45.100 -0.866 0.000 0.736 103 G HN 1.260 nan 8.290 nan 0.000 0.513 104 H N -4.736 113.529 119.070 -1.341 0.000 2.990 104 H HA 0.646 5.198 4.556 -0.006 0.000 0.336 104 H C -0.802 174.268 175.328 -0.431 0.000 1.306 104 H CA -1.845 53.841 56.048 -0.604 0.000 1.118 104 H CB 0.474 30.119 29.762 -0.195 0.000 1.856 104 H HN 0.142 nan 8.280 nan 0.000 0.538 105 W N 1.909 123.277 121.300 0.113 0.000 2.315 105 W HA 0.445 5.101 4.660 -0.007 0.000 0.316 105 W C 0.389 176.954 176.519 0.076 0.000 1.211 105 W CA 0.071 57.494 57.345 0.131 0.000 1.201 105 W CB 1.819 31.434 29.460 0.259 0.000 1.184 105 W HN 0.856 nan 8.180 nan 0.000 0.544 106 T N 0.238 114.927 114.554 0.225 0.000 2.880 106 T HA 0.784 5.131 4.350 -0.006 0.000 0.279 106 T C 0.987 175.820 174.700 0.222 0.000 0.990 106 T CA 0.082 62.292 62.100 0.184 0.000 0.938 106 T CB 0.874 69.775 68.868 0.056 0.000 1.206 106 T HN 1.104 nan 8.240 nan 0.000 0.573 107 G N 0.229 109.107 108.800 0.131 0.000 2.582 107 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.288 107 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.288 107 G C 0.787 175.697 174.900 0.017 0.000 1.247 107 G CA 0.372 45.504 45.100 0.053 0.000 0.972 107 G HN 0.963 nan 8.290 nan 0.000 0.557 108 L N 0.067 121.227 121.223 -0.105 0.000 2.042 108 L HA -0.126 4.210 4.340 -0.006 0.000 0.210 108 L C 3.223 180.079 176.870 -0.024 0.000 1.076 108 L CA 1.680 56.391 54.840 -0.215 0.000 0.749 108 L CB -1.057 40.590 42.059 -0.687 0.000 0.893 108 L HN 0.439 nan 8.230 nan 0.000 0.432 109 V N 0.509 120.506 119.914 0.138 0.000 2.255 109 V HA -0.242 3.874 4.120 -0.006 0.000 0.247 109 V C 2.699 178.861 176.094 0.113 0.000 1.051 109 V CA 2.138 64.520 62.300 0.137 0.000 1.018 109 V CB -1.529 30.375 31.823 0.136 0.000 0.641 109 V HN 0.573 nan 8.190 nan 0.000 0.445 110 G N -0.309 108.630 108.800 0.232 0.000 2.440 110 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.218 110 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.218 110 G C 1.220 176.206 174.900 0.143 0.000 1.154 110 G CA 1.175 46.420 45.100 0.243 0.000 0.767 110 G HN 0.512 nan 8.290 nan 0.000 0.552 111 D N 0.256 120.720 120.400 0.106 0.000 2.178 111 D HA -0.035 4.602 4.640 -0.006 0.000 0.201 111 D C 2.619 178.960 176.300 0.067 0.000 0.980 111 D CA 0.361 54.420 54.000 0.099 0.000 0.842 111 D CB -0.182 40.698 40.800 0.133 0.000 0.948 111 D HN 0.315 nan 8.370 nan 0.000 0.472 112 L N -0.089 121.153 121.223 0.032 0.000 2.056 112 L HA -0.086 4.251 4.340 -0.006 0.000 0.207 112 L C 2.356 179.224 176.870 -0.004 0.000 1.078 112 L CA 0.656 55.494 54.840 -0.005 0.000 0.749 112 L CB -0.231 41.801 42.059 -0.045 0.000 0.901 112 L HN 0.046 nan 8.230 nan 0.000 0.433 113 L N -0.704 120.526 121.223 0.012 0.000 2.217 113 L HA -0.097 4.240 4.340 -0.006 0.000 0.211 113 L C 2.557 179.460 176.870 0.054 0.000 1.107 113 L CA 1.138 55.993 54.840 0.025 0.000 0.783 113 L CB -0.344 41.749 42.059 0.056 0.000 0.919 113 L HN 0.356 nan 8.230 nan 0.000 0.442 114 S N -1.221 114.519 115.700 0.066 0.000 2.548 114 S HA 0.161 4.627 4.470 -0.006 0.000 0.215 114 S C 1.535 176.158 174.600 0.039 0.000 0.976 114 S CA 0.391 58.626 58.200 0.059 0.000 0.908 114 S CB 0.594 63.832 63.200 0.063 0.000 0.781 114 S HN 0.482 nan 8.310 nan 0.000 0.519 115 G N 0.506 109.326 108.800 0.033 0.000 2.157 115 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.248 115 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.248 115 G C 0.717 175.636 174.900 0.032 0.000 0.979 115 G CA 0.531 45.646 45.100 0.024 0.000 0.650 115 G HN 0.501 nan 8.290 nan 0.000 0.529 116 T N 0.009 114.591 114.554 0.046 0.000 2.867 116 T HA 0.406 4.752 4.350 -0.006 0.000 0.268 116 T C 1.294 176.055 174.700 0.101 0.000 1.057 116 T CA 1.993 64.122 62.100 0.048 0.000 1.136 116 T CB 0.050 68.950 68.868 0.054 0.000 0.874 116 T HN 1.565 nan 8.240 nan 0.000 0.466 117 A N 0.469 123.368 122.820 0.132 0.000 2.401 117 A HA 0.636 4.952 4.320 -0.006 0.000 0.310 117 A C 0.329 177.936 177.584 0.039 0.000 1.075 117 A CA -0.792 51.337 52.037 0.153 0.000 0.746 117 A CB 1.002 20.096 19.000 0.157 0.000 1.277 117 A HN 0.234 nan 8.150 nan 0.000 0.425 118 N N 0.143 118.841 118.700 -0.003 0.000 2.376 118 N HA 0.197 4.933 4.740 -0.006 0.000 0.177 118 N C 0.127 175.581 175.510 -0.093 0.000 1.024 118 N CA 0.799 53.812 53.050 -0.060 0.000 0.893 118 N CB 0.231 38.657 38.487 -0.102 0.000 0.980 118 N HN 0.715 nan 8.380 nan 0.000 0.439 119 M N -0.023 119.518 119.600 -0.099 0.000 2.465 119 M HA 0.528 5.004 4.480 -0.006 0.000 0.284 119 M C -2.203 174.034 176.300 -0.106 0.000 1.212 119 M CA -0.670 54.563 55.300 -0.112 0.000 0.910 119 M CB 2.069 34.566 32.600 -0.173 0.000 1.725 119 M HN -0.133 nan 8.290 nan 0.000 0.477 120 A N 3.322 126.103 122.820 -0.065 0.000 2.330 120 A HA 0.777 5.093 4.320 -0.006 0.000 0.313 120 A C -1.602 175.971 177.584 -0.018 0.000 1.124 120 A CA -0.566 51.409 52.037 -0.104 0.000 0.774 120 A CB 1.283 20.193 19.000 -0.150 0.000 1.198 120 A HN 0.593 nan 8.150 nan 0.000 0.465 121 V N 2.478 122.333 119.914 -0.098 0.000 2.419 121 V HA 0.793 4.910 4.120 -0.006 0.000 0.287 121 V C 0.113 176.153 176.094 -0.089 0.000 1.017 121 V CA 0.204 62.478 62.300 -0.043 0.000 0.844 121 V CB 0.825 32.585 31.823 -0.104 0.000 1.011 121 V HN 1.229 nan 8.190 nan 0.000 0.429 122 T N 2.017 116.565 114.554 -0.010 0.000 2.674 122 T HA 0.205 4.551 4.350 -0.006 0.000 0.298 122 T C -0.428 174.220 174.700 -0.086 0.000 1.775 122 T CA 0.256 62.307 62.100 -0.082 0.000 0.960 122 T CB 1.280 70.026 68.868 -0.203 0.000 1.976 122 T HN 0.776 nan 8.240 nan 0.000 0.459 123 S N 2.172 117.653 115.700 -0.364 0.000 4.120 123 S HA 0.387 4.853 4.470 -0.006 0.000 0.215 123 S C -0.530 173.541 174.600 -0.881 0.000 1.347 123 S CA -0.517 56.979 58.200 -1.174 0.000 0.889 123 S CB -1.119 61.289 63.200 -1.320 0.000 1.585 123 S HN 0.478 nan 8.310 nan 0.000 0.447 124 F N 2.998 122.584 119.950 -0.606 0.000 2.361 124 F HA 0.488 5.011 4.527 -0.005 0.000 0.364 124 F C 0.020 175.722 175.800 -0.162 0.000 1.117 124 F CA -1.825 56.086 58.000 -0.149 0.000 1.071 124 F CB 0.794 39.873 39.000 0.133 0.000 1.188 124 F HN 0.314 nan 8.300 nan 0.000 0.464 125 S N 6.779 122.429 115.700 -0.084 0.000 2.548 125 S HA 0.402 4.868 4.470 -0.006 0.000 0.277 125 S C 0.248 174.469 174.600 -0.632 0.000 1.315 125 S CA -0.428 57.643 58.200 -0.215 0.000 1.050 125 S CB 0.516 63.632 63.200 -0.140 0.000 0.918 125 S HN 0.453 nan 8.310 nan 0.000 0.497 126 I N 4.682 124.765 120.570 -0.812 0.000 2.363 126 I HA 0.185 4.351 4.170 -0.006 0.000 0.292 126 I C 0.268 176.028 176.117 -0.594 0.000 1.075 126 I CA -0.411 60.157 61.300 -1.220 0.000 1.333 126 I CB -0.119 37.288 38.000 -0.988 0.000 1.415 126 I HN 0.615 nan 8.210 nan 0.000 0.502 127 N N 2.746 121.189 118.700 -0.428 0.000 2.577 127 N HA 0.337 5.073 4.740 -0.006 0.000 0.285 127 N C 0.339 175.790 175.510 -0.099 0.000 1.309 127 N CA -0.912 52.026 53.050 -0.186 0.000 0.798 127 N CB 0.716 39.153 38.487 -0.083 0.000 1.463 127 N HN 0.230 nan 8.380 nan 0.000 0.518 128 T N -0.155 114.376 114.554 -0.039 0.000 2.746 128 T HA -0.067 4.279 4.350 -0.006 0.000 0.267 128 T C 1.719 176.438 174.700 0.032 0.000 1.039 128 T CA 2.125 64.220 62.100 -0.009 0.000 1.142 128 T CB -0.630 68.236 68.868 -0.003 0.000 0.866 128 T HN 0.698 nan 8.240 nan 0.000 0.444 129 A N 1.933 124.800 122.820 0.079 0.000 1.858 129 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 129 A C 2.368 180.041 177.584 0.148 0.000 1.190 129 A CA 1.539 53.676 52.037 0.167 0.000 0.617 129 A CB -0.525 18.643 19.000 0.280 0.000 0.827 129 A HN 0.439 nan 8.150 nan 0.000 0.443 130 R N -0.221 120.335 120.500 0.093 0.000 2.120 130 R HA -0.050 4.286 4.340 -0.006 0.000 0.234 130 R C 2.287 178.577 176.300 -0.017 0.000 1.123 130 R CA 1.426 57.480 56.100 -0.076 0.000 0.975 130 R CB -0.378 29.971 30.300 0.082 0.000 0.866 130 R HN 0.449 nan 8.270 nan 0.000 0.446 131 S N 0.788 116.543 115.700 0.092 0.000 2.474 131 S HA -0.068 4.398 4.470 -0.006 0.000 0.235 131 S C 1.511 176.110 174.600 -0.001 0.000 0.997 131 S CA 0.796 59.055 58.200 0.098 0.000 0.949 131 S CB 0.011 63.251 63.200 0.065 0.000 0.766 131 S HN 0.262 nan 8.310 nan 0.000 0.517 132 Q N 0.498 120.285 119.800 -0.021 0.000 2.435 132 Q HA 0.061 4.397 4.340 -0.006 0.000 0.207 132 Q C 2.041 177.999 176.000 -0.069 0.000 0.956 132 Q CA 0.793 56.578 55.803 -0.030 0.000 0.917 132 Q CB -0.270 28.466 28.738 -0.004 0.000 0.997 132 Q HN 0.687 nan 8.270 nan 0.000 0.497 133 V N -3.422 116.402 119.914 -0.151 0.000 3.431 133 V HA 0.336 4.452 4.120 -0.006 0.000 0.255 133 V C 0.886 176.833 176.094 -0.244 0.000 1.403 133 V CA -0.149 62.025 62.300 -0.210 0.000 1.101 133 V CB 0.075 31.687 31.823 -0.352 0.000 0.891 133 V HN 0.147 nan 8.190 nan 0.000 0.446 134 I N -1.998 118.395 120.570 -0.294 0.000 3.042 134 I HA 0.762 4.928 4.170 -0.006 0.000 0.310 134 I C -1.267 174.654 176.117 -0.327 0.000 1.117 134 I CA -0.795 60.307 61.300 -0.331 0.000 1.003 134 I CB 1.937 39.665 38.000 -0.454 0.000 1.228 134 I HN -0.203 nan 8.210 nan 0.000 0.443 135 D N 2.527 122.747 120.400 -0.301 0.000 2.302 135 D HA 0.483 5.119 4.640 -0.006 0.000 0.248 135 D C -1.166 174.894 176.300 -0.400 0.000 1.094 135 D CA 0.595 54.462 54.000 -0.221 0.000 0.897 135 D CB 0.935 41.656 40.800 -0.132 0.000 1.200 135 D HN 0.297 nan 8.370 nan 0.000 0.429 136 F N 0.167 120.066 119.950 -0.084 0.000 2.522 136 F HA 0.300 4.824 4.527 -0.005 0.000 0.324 136 F C 1.148 176.931 175.800 -0.027 0.000 1.077 136 F CA -0.891 57.065 58.000 -0.075 0.000 0.944 136 F CB 1.424 40.345 39.000 -0.131 0.000 1.175 136 F HN 0.128 nan 8.300 nan 0.000 0.468 137 T N -1.142 113.545 114.554 0.221 0.000 2.726 137 T HA 0.259 4.605 4.350 -0.006 0.000 0.294 137 T C 0.393 175.180 174.700 0.145 0.000 1.013 137 T CA -0.922 61.273 62.100 0.159 0.000 0.996 137 T CB 0.537 69.514 68.868 0.182 0.000 1.016 137 T HN 0.494 nan 8.240 nan 0.000 0.529 138 S N 3.265 119.029 115.700 0.107 0.000 2.561 138 S HA 0.151 4.617 4.470 -0.006 0.000 0.294 138 S C -1.949 172.720 174.600 0.114 0.000 1.294 138 S CA -0.617 57.633 58.200 0.084 0.000 1.055 138 S CB -0.287 62.961 63.200 0.080 0.000 0.819 138 S HN 0.692 nan 8.310 nan 0.000 0.503 139 P HA 0.139 nan 4.420 nan 0.000 0.275 139 P C 0.123 177.495 177.300 0.120 0.000 1.227 139 P CA -0.345 62.747 63.100 -0.013 0.000 0.781 139 P CB 0.345 31.970 31.700 -0.125 0.000 0.906 140 F N 0.547 120.623 119.950 0.210 0.000 2.749 140 F HA 0.541 5.065 4.527 -0.006 0.000 0.300 140 F C -0.081 175.952 175.800 0.387 0.000 1.103 140 F CA -0.520 57.663 58.000 0.304 0.000 1.342 140 F CB 0.005 39.237 39.000 0.387 0.000 1.098 140 F HN 0.073 nan 8.300 nan 0.000 0.586 141 F N -0.175 119.634 119.950 -0.235 0.000 2.713 141 F HA 0.608 5.132 4.527 -0.004 0.000 0.311 141 F C -1.026 174.513 175.800 -0.435 0.000 1.141 141 F CA -1.113 56.756 58.000 -0.218 0.000 0.939 141 F CB 1.721 40.584 39.000 -0.228 0.000 1.325 141 F HN -0.250 nan 8.300 nan 0.000 0.453 142 S N 1.719 117.081 115.700 -0.564 0.000 2.541 142 S HA 0.746 5.212 4.470 -0.006 0.000 0.280 142 S C -1.393 172.934 174.600 -0.455 0.000 1.112 142 S CA -0.285 57.628 58.200 -0.478 0.000 0.925 142 S CB 1.723 64.692 63.200 -0.384 0.000 1.067 142 S HN 0.870 nan 8.310 nan 0.000 0.479 143 T N 1.835 116.137 114.554 -0.419 0.000 3.041 143 T HA 0.530 4.876 4.350 -0.006 0.000 0.321 143 T C -0.556 173.965 174.700 -0.299 0.000 1.184 143 T CA -0.397 61.522 62.100 -0.302 0.000 1.050 143 T CB 1.557 70.264 68.868 -0.269 0.000 1.159 143 T HN 0.649 nan 8.240 nan 0.000 0.469 144 S N 3.436 118.979 115.700 -0.261 0.000 2.600 144 S HA 0.584 5.051 4.470 -0.006 0.000 0.265 144 S C 0.340 174.687 174.600 -0.421 0.000 1.325 144 S CA -0.631 57.368 58.200 -0.335 0.000 1.002 144 S CB -0.009 63.032 63.200 -0.264 0.000 0.921 144 S HN 0.632 nan 8.310 nan 0.000 0.554 145 L N 2.346 123.148 121.223 -0.702 0.000 2.452 145 L HA 0.515 4.852 4.340 -0.006 0.000 0.267 145 L C 1.053 177.465 176.870 -0.763 0.000 1.188 145 L CA -0.107 54.240 54.840 -0.821 0.000 0.821 145 L CB 0.364 41.697 42.059 -1.210 0.000 1.102 145 L HN 0.844 nan 8.230 nan 0.000 0.470 146 G N 1.895 110.476 108.800 -0.365 0.000 2.725 146 G HA2 0.738 4.694 3.960 -0.006 0.000 0.288 146 G HA3 0.738 4.694 3.960 -0.006 0.000 0.288 146 G C -1.392 173.541 174.900 0.055 0.000 1.399 146 G CA -0.542 44.505 45.100 -0.088 0.000 0.859 146 G HN 0.434 nan 8.290 nan 0.000 0.479 147 I N 0.468 121.109 120.570 0.119 0.000 2.512 147 I HA 0.311 4.477 4.170 -0.006 0.000 0.287 147 I C -1.180 175.007 176.117 0.117 0.000 1.069 147 I CA -0.648 60.727 61.300 0.126 0.000 1.056 147 I CB 2.117 40.208 38.000 0.152 0.000 1.229 147 I HN 0.264 nan 8.210 nan 0.000 0.429 148 L N 8.889 130.196 121.223 0.139 0.000 2.289 148 L HA 0.762 5.099 4.340 -0.006 0.000 0.285 148 L C -0.289 176.687 176.870 0.176 0.000 1.049 148 L CA -0.142 54.800 54.840 0.170 0.000 0.804 148 L CB 1.488 43.692 42.059 0.242 0.000 1.195 148 L HN 0.484 nan 8.230 nan 0.000 0.428 149 V N 2.023 122.021 119.914 0.140 0.000 3.182 149 V HA 0.675 4.791 4.120 -0.006 0.000 0.308 149 V C -0.253 175.904 176.094 0.106 0.000 1.240 149 V CA -1.253 61.125 62.300 0.129 0.000 1.063 149 V CB 1.763 33.657 31.823 0.118 0.000 1.076 149 V HN 0.709 nan 8.190 nan 0.000 0.446 150 R N 1.107 121.664 120.500 0.095 0.000 2.490 150 R HA 0.490 4.826 4.340 -0.006 0.000 0.278 150 R C 0.122 176.460 176.300 0.064 0.000 1.069 150 R CA 0.162 56.307 56.100 0.076 0.000 1.080 150 R CB 1.171 31.513 30.300 0.070 0.000 1.030 150 R HN 1.026 nan 8.270 nan 0.000 0.491 151 T N 1.218 115.805 114.554 0.054 0.000 2.928 151 T HA 0.026 4.372 4.350 -0.006 0.000 0.305 151 T C 0.552 175.277 174.700 0.040 0.000 1.035 151 T CA -0.590 61.537 62.100 0.045 0.000 1.145 151 T CB 0.551 69.443 68.868 0.039 0.000 0.963 151 T HN 0.620 nan 8.240 nan 0.000 0.545 152 R N 0.287 120.808 120.500 0.034 0.000 3.758 152 R HA -0.142 4.194 4.340 -0.006 0.000 0.299 152 R C 0.698 177.018 176.300 0.033 0.000 1.182 152 R CA 1.051 57.169 56.100 0.029 0.000 0.809 152 R CB -2.507 27.808 30.300 0.026 0.000 1.249 152 R HN 1.051 nan 8.270 nan 0.000 0.497 153 G N -0.748 108.077 108.800 0.043 0.000 3.310 153 G HA2 0.312 4.269 3.960 -0.006 0.000 0.176 153 G HA3 0.312 4.269 3.960 -0.006 0.000 0.176 153 G C -0.535 174.395 174.900 0.050 0.000 1.307 153 G CA -0.055 45.077 45.100 0.053 0.000 0.935 153 G HN 0.083 nan 8.290 nan 0.000 0.628 154 T N 1.715 116.316 114.554 0.079 0.000 2.888 154 T HA 0.324 4.670 4.350 -0.006 0.000 0.301 154 T C -0.349 174.375 174.700 0.040 0.000 1.001 154 T CA 0.558 62.700 62.100 0.070 0.000 1.147 154 T CB 0.579 69.563 68.868 0.192 0.000 0.931 154 T HN 0.321 nan 8.240 nan 0.000 0.541 155 E N 2.810 123.006 120.200 -0.007 0.000 2.166 155 E HA 0.591 4.938 4.350 -0.006 0.000 0.275 155 E C -0.766 175.813 176.600 -0.035 0.000 0.941 155 E CA -0.605 55.788 56.400 -0.011 0.000 0.784 155 E CB 1.512 31.200 29.700 -0.019 0.000 1.115 155 E HN 0.413 nan 8.360 nan 0.000 0.399 156 L N 1.612 122.825 121.223 -0.016 0.000 2.455 156 L HA 0.187 4.523 4.340 -0.006 0.000 0.264 156 L C 0.904 177.763 176.870 -0.020 0.000 0.968 156 L CA -0.482 54.337 54.840 -0.035 0.000 0.827 156 L CB 2.129 44.172 42.059 -0.027 0.000 1.317 156 L HN 0.612 nan 8.230 nan 0.000 0.407 157 S N 0.311 115.992 115.700 -0.031 0.000 2.489 157 S HA 0.428 4.894 4.470 -0.006 0.000 0.228 157 S C 0.726 175.323 174.600 -0.005 0.000 0.995 157 S CA 0.413 58.606 58.200 -0.011 0.000 0.934 157 S CB 0.278 63.471 63.200 -0.011 0.000 0.771 157 S HN 1.097 nan 8.310 nan 0.000 0.522 158 G N 0.693 109.465 108.800 -0.047 0.000 2.320 158 G HA2 0.136 4.093 3.960 -0.006 0.000 0.274 158 G HA3 0.136 4.093 3.960 -0.006 0.000 0.274 158 G C -0.114 174.604 174.900 -0.305 0.000 1.324 158 G CA -0.322 44.716 45.100 -0.104 0.000 0.957 158 G HN 0.307 nan 8.290 nan 0.000 0.481 159 I N 0.662 120.850 120.570 -0.637 0.000 2.830 159 I HA 0.135 4.301 4.170 -0.006 0.000 0.263 159 I C 1.749 177.502 176.117 -0.606 0.000 1.230 159 I CA 1.202 61.976 61.300 -0.877 0.000 1.480 159 I CB -0.245 36.869 38.000 -1.477 0.000 1.095 159 I HN 0.512 nan 8.210 nan 0.000 0.455 160 H N -0.311 118.640 119.070 -0.199 0.000 2.526 160 H HA 0.155 4.707 4.556 -0.006 0.000 0.274 160 H C 0.296 175.563 175.328 -0.102 0.000 0.999 160 H CA -0.121 55.831 56.048 -0.160 0.000 1.157 160 H CB -0.433 29.241 29.762 -0.148 0.000 1.407 160 H HN 0.295 nan 8.280 nan 0.000 0.568 161 D N 2.320 122.704 120.400 -0.026 0.000 2.487 161 D HA -0.040 4.596 4.640 -0.006 0.000 0.243 161 D C -1.542 174.771 176.300 0.022 0.000 1.154 161 D CA -1.313 52.667 54.000 -0.033 0.000 0.876 161 D CB 1.735 42.475 40.800 -0.099 0.000 1.161 161 D HN 0.099 nan 8.370 nan 0.000 0.478 162 P HA -0.123 nan 4.420 nan 0.000 0.221 162 P C 0.857 178.170 177.300 0.021 0.000 1.145 162 P CA 1.174 64.320 63.100 0.077 0.000 0.795 162 P CB 0.247 31.977 31.700 0.050 0.000 0.775 163 K N -0.852 119.484 120.400 -0.105 0.000 2.283 163 K HA -0.021 4.295 4.320 -0.006 0.000 0.202 163 K C 1.755 178.244 176.600 -0.184 0.000 1.048 163 K CA 0.902 57.044 56.287 -0.242 0.000 0.948 163 K CB -0.357 31.855 32.500 -0.481 0.000 0.742 163 K HN 0.234 nan 8.250 nan 0.000 0.458 164 L N -0.930 120.168 121.223 -0.208 0.000 2.249 164 L HA -0.018 4.318 4.340 -0.006 0.000 0.207 164 L C 1.621 178.287 176.870 -0.341 0.000 1.090 164 L CA 0.848 55.452 54.840 -0.392 0.000 0.802 164 L CB -0.168 41.522 42.059 -0.615 0.000 0.947 164 L HN 0.168 nan 8.230 nan 0.000 0.453 165 H N -2.083 116.859 119.070 -0.214 0.000 2.520 165 H HA 0.084 4.637 4.556 -0.006 0.000 0.279 165 H C 0.115 175.112 175.328 -0.552 0.000 0.990 165 H CA 0.667 56.517 56.048 -0.330 0.000 1.288 165 H CB 0.317 29.877 29.762 -0.337 0.000 1.446 165 H HN 0.268 nan 8.280 nan 0.000 0.538 166 H N 0.248 119.332 119.070 0.024 0.000 2.379 166 H HA 0.207 4.760 4.556 -0.007 0.000 0.229 166 H C -2.471 172.820 175.328 -0.063 0.000 1.423 166 H CA -1.901 54.137 56.048 -0.016 0.000 1.375 166 H CB 0.616 30.377 29.762 -0.002 0.000 1.592 166 H HN 0.189 nan 8.280 nan 0.000 0.507 167 P HA 0.065 nan 4.420 nan 0.000 0.276 167 P C 0.135 177.431 177.300 -0.007 0.000 1.230 167 P CA -0.215 62.856 63.100 -0.049 0.000 0.776 167 P CB 1.489 33.050 31.700 -0.232 0.000 0.888 168 S N 2.313 118.044 115.700 0.051 0.000 2.549 168 S HA 0.022 4.488 4.470 -0.006 0.000 0.286 168 S C 0.377 175.099 174.600 0.203 0.000 1.314 168 S CA -0.165 58.090 58.200 0.093 0.000 1.062 168 S CB -0.139 63.100 63.200 0.064 0.000 0.865 168 S HN 0.382 nan 8.310 nan 0.000 0.498 169 Q N 0.997 120.914 119.800 0.195 0.000 2.349 169 Q HA 0.378 4.714 4.340 -0.006 0.000 0.287 169 Q C 1.403 177.551 176.000 0.247 0.000 1.044 169 Q CA 1.288 57.249 55.803 0.264 0.000 0.918 169 Q CB 0.084 28.934 28.738 0.187 0.000 1.242 169 Q HN 0.983 nan 8.270 nan 0.000 0.405 170 G N 1.241 110.205 108.800 0.273 0.000 2.199 170 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.254 170 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.254 170 G C -0.384 174.665 174.900 0.248 0.000 0.982 170 G CA -0.143 45.080 45.100 0.205 0.000 0.632 170 G HN 0.537 nan 8.290 nan 0.000 0.529 171 F N 3.187 123.237 119.950 0.168 0.000 2.421 171 F HA 0.731 5.254 4.527 -0.007 0.000 0.358 171 F C 0.593 176.505 175.800 0.187 0.000 1.115 171 F CA -1.500 56.599 58.000 0.165 0.000 1.160 171 F CB 0.515 39.615 39.000 0.167 0.000 1.123 171 F HN 0.075 nan 8.300 nan 0.000 0.508 172 R N 7.802 128.030 120.500 -0.454 0.000 2.288 172 R HA 0.508 4.844 4.340 -0.006 0.000 0.326 172 R C -1.431 174.459 176.300 -0.683 0.000 0.959 172 R CA -0.543 55.018 56.100 -0.898 0.000 0.834 172 R CB 1.049 30.858 30.300 -0.818 0.000 1.157 172 R HN 0.630 nan 8.270 nan 0.000 0.470 173 F N -0.768 118.735 119.950 -0.744 0.000 2.613 173 F HA 0.929 5.453 4.527 -0.006 0.000 0.310 173 F C -0.197 175.579 175.800 -0.039 0.000 1.085 173 F CA -1.099 56.691 58.000 -0.351 0.000 0.945 173 F CB 2.011 40.779 39.000 -0.387 0.000 1.298 173 F HN 0.517 nan 8.300 nan 0.000 0.455 174 G N 0.064 108.980 108.800 0.193 0.000 2.649 174 G HA2 0.564 4.520 3.960 -0.006 0.000 0.290 174 G HA3 0.564 4.520 3.960 -0.006 0.000 0.290 174 G C -1.991 173.131 174.900 0.370 0.000 1.426 174 G CA -0.409 44.827 45.100 0.227 0.000 0.794 174 G HN 0.943 nan 8.290 nan 0.000 0.483 175 T N -1.852 112.891 114.554 0.314 0.000 2.669 175 T HA 0.604 4.950 4.350 -0.006 0.000 0.283 175 T C -0.925 173.979 174.700 0.341 0.000 1.019 175 T CA -0.304 61.942 62.100 0.243 0.000 1.039 175 T CB 1.457 70.404 68.868 0.132 0.000 1.374 175 T HN 0.634 nan 8.240 nan 0.000 0.523 176 V N 2.931 122.996 119.914 0.252 0.000 2.498 176 V HA 0.449 4.565 4.120 -0.006 0.000 0.279 176 V C 0.743 176.950 176.094 0.188 0.000 1.048 176 V CA -0.563 61.887 62.300 0.250 0.000 0.967 176 V CB 0.939 32.904 31.823 0.235 0.000 0.988 176 V HN 0.682 nan 8.190 nan 0.000 0.473 177 R N 3.690 124.290 120.500 0.166 0.000 2.522 177 R HA 0.130 4.466 4.340 -0.006 0.000 0.284 177 R C 0.489 176.875 176.300 0.143 0.000 1.032 177 R CA 0.170 56.353 56.100 0.138 0.000 1.049 177 R CB 0.004 30.364 30.300 0.100 0.000 0.956 177 R HN 0.829 nan 8.270 nan 0.000 0.422 178 E N -0.559 119.724 120.200 0.137 0.000 2.513 178 E HA -0.205 4.141 4.350 -0.006 0.000 0.257 178 E C -0.579 176.148 176.600 0.212 0.000 1.098 178 E CA 0.884 57.374 56.400 0.150 0.000 0.752 178 E CB -1.150 28.623 29.700 0.122 0.000 1.324 178 E HN 0.745 nan 8.360 nan 0.000 0.403 179 S N -1.533 114.277 115.700 0.183 0.000 2.726 179 S HA 0.560 5.026 4.470 -0.006 0.000 0.308 179 S C 1.224 175.890 174.600 0.111 0.000 1.115 179 S CA -0.204 58.083 58.200 0.146 0.000 0.965 179 S CB 1.884 65.127 63.200 0.071 0.000 1.145 179 S HN 0.211 nan 8.310 nan 0.000 0.532 180 S N 0.122 115.846 115.700 0.040 0.000 2.481 180 S HA 0.062 4.528 4.470 -0.006 0.000 0.231 180 S C 1.835 176.483 174.600 0.079 0.000 0.996 180 S CA 0.454 58.688 58.200 0.057 0.000 0.942 180 S CB -0.940 62.252 63.200 -0.013 0.000 0.768 180 S HN 1.056 nan 8.310 nan 0.000 0.520 181 A N 1.989 124.840 122.820 0.052 0.000 1.897 181 A HA -0.037 4.279 4.320 -0.006 0.000 0.215 181 A C 2.183 179.885 177.584 0.197 0.000 1.181 181 A CA 1.390 53.492 52.037 0.108 0.000 0.620 181 A CB -0.713 18.305 19.000 0.031 0.000 0.821 181 A HN 0.628 nan 8.150 nan 0.000 0.443 182 E N -0.190 120.102 120.200 0.153 0.000 2.072 182 E HA -0.234 4.113 4.350 -0.006 0.000 0.191 182 E C 1.349 177.993 176.600 0.072 0.000 0.985 182 E CA 1.242 57.734 56.400 0.152 0.000 0.801 182 E CB -0.145 29.649 29.700 0.158 0.000 0.750 182 E HN 0.481 nan 8.360 nan 0.000 0.452 183 D N -0.213 120.237 120.400 0.084 0.000 2.126 183 D HA -0.228 4.408 4.640 -0.006 0.000 0.190 183 D C 1.676 178.006 176.300 0.050 0.000 1.001 183 D CA 1.384 55.418 54.000 0.057 0.000 0.841 183 D CB -0.553 40.317 40.800 0.116 0.000 0.949 183 D HN 0.312 nan 8.370 nan 0.000 0.446 184 Y N 1.222 121.540 120.300 0.029 0.000 2.145 184 Y HA -0.209 4.337 4.550 -0.007 0.000 0.286 184 Y C 2.217 178.165 175.900 0.081 0.000 1.145 184 Y CA 1.215 59.344 58.100 0.049 0.000 1.148 184 Y CB -0.455 38.061 38.460 0.093 0.000 0.981 184 Y HN -0.165 nan 8.280 nan 0.000 0.507 185 V N 1.165 121.122 119.914 0.071 0.000 2.343 185 V HA -0.291 3.826 4.120 -0.006 0.000 0.247 185 V C 2.561 178.626 176.094 -0.048 0.000 1.051 185 V CA 2.247 64.590 62.300 0.072 0.000 1.036 185 V CB -0.804 31.188 31.823 0.281 0.000 0.654 185 V HN 0.367 nan 8.190 nan 0.000 0.451 186 R N -0.347 120.039 120.500 -0.191 0.000 2.091 186 R HA -0.194 4.142 4.340 -0.006 0.000 0.238 186 R C 2.425 178.600 176.300 -0.208 0.000 1.136 186 R CA 1.632 57.510 56.100 -0.371 0.000 0.959 186 R CB -0.125 29.825 30.300 -0.584 0.000 0.856 186 R HN 0.472 nan 8.270 nan 0.000 0.437 187 Q N -0.481 119.191 119.800 -0.214 0.000 2.083 187 Q HA -0.006 4.330 4.340 -0.006 0.000 0.198 187 Q C 2.087 177.909 176.000 -0.296 0.000 0.969 187 Q CA 1.633 57.315 55.803 -0.202 0.000 0.838 187 Q CB 0.159 28.806 28.738 -0.151 0.000 0.900 187 Q HN 0.286 nan 8.270 nan 0.000 0.436 188 S N -0.452 114.936 115.700 -0.520 0.000 2.456 188 S HA 0.120 4.586 4.470 -0.006 0.000 0.224 188 S C 0.116 174.175 174.600 -0.902 0.000 1.035 188 S CA 0.213 57.901 58.200 -0.853 0.000 0.940 188 S CB 0.257 62.608 63.200 -1.416 0.000 0.799 188 S HN 0.189 nan 8.310 nan 0.000 0.508 189 F N 0.866 120.741 119.950 -0.125 0.000 2.622 189 F HA 0.419 4.942 4.527 -0.007 0.000 0.338 189 F C -2.408 173.408 175.800 0.026 0.000 1.334 189 F CA -2.414 55.578 58.000 -0.013 0.000 1.179 189 F CB 0.895 39.894 39.000 -0.001 0.000 1.471 189 F HN -0.059 nan 8.300 nan 0.000 0.576 190 P HA -0.189 nan 4.420 nan 0.000 0.216 190 P C 1.494 178.903 177.300 0.181 0.000 1.153 190 P CA 1.579 64.761 63.100 0.137 0.000 0.858 190 P CB 0.417 32.164 31.700 0.077 0.000 0.789 191 E N -1.217 119.080 120.200 0.162 0.000 2.152 191 E HA -0.108 4.238 4.350 -0.006 0.000 0.192 191 E C 1.918 178.605 176.600 0.145 0.000 0.983 191 E CA 0.793 57.273 56.400 0.134 0.000 0.818 191 E CB -0.756 29.006 29.700 0.104 0.000 0.758 191 E HN 0.336 nan 8.360 nan 0.000 0.467 192 M N 0.209 119.905 119.600 0.159 0.000 2.175 192 M HA -0.185 4.291 4.480 -0.006 0.000 0.264 192 M C 2.296 178.719 176.300 0.205 0.000 1.063 192 M CA 1.563 56.953 55.300 0.151 0.000 1.119 192 M CB -0.150 32.465 32.600 0.026 0.000 1.377 192 M HN 0.089 nan 8.290 nan 0.000 0.415 193 H N 0.552 119.693 119.070 0.119 0.000 2.353 193 H HA -0.119 4.433 4.556 -0.006 0.000 0.300 193 H C 1.778 177.132 175.328 0.043 0.000 1.090 193 H CA 2.165 58.261 56.048 0.080 0.000 1.327 193 H CB 0.007 29.809 29.762 0.067 0.000 1.383 193 H HN 0.365 nan 8.280 nan 0.000 0.508 194 E N -0.393 119.790 120.200 -0.028 0.000 2.153 194 E HA -0.191 4.155 4.350 -0.006 0.000 0.194 194 E C 1.980 178.519 176.600 -0.102 0.000 0.988 194 E CA 0.939 57.276 56.400 -0.104 0.000 0.811 194 E CB -0.568 29.141 29.700 0.016 0.000 0.746 194 E HN 0.621 nan 8.360 nan 0.000 0.466 195 Y N 0.713 120.939 120.300 -0.122 0.000 2.163 195 Y HA -0.114 4.432 4.550 -0.006 0.000 0.288 195 Y C 2.312 178.075 175.900 -0.228 0.000 1.136 195 Y CA 1.578 59.601 58.100 -0.130 0.000 1.147 195 Y CB -0.133 38.298 38.460 -0.049 0.000 0.987 195 Y HN -0.067 nan 8.280 nan 0.000 0.509 196 M N -0.534 118.922 119.600 -0.239 0.000 2.229 196 M HA -0.199 4.277 4.480 -0.006 0.000 0.264 196 M C 2.164 178.289 176.300 -0.292 0.000 1.063 196 M CA 1.260 56.369 55.300 -0.319 0.000 1.114 196 M CB -0.288 32.204 32.600 -0.179 0.000 1.387 196 M HN 0.165 nan 8.290 nan 0.000 0.420 197 R N 0.893 121.172 120.500 -0.369 0.000 2.133 197 R HA -0.237 4.099 4.340 -0.006 0.000 0.245 197 R C 2.162 178.278 176.300 -0.306 0.000 1.137 197 R CA 2.392 58.286 56.100 -0.344 0.000 0.947 197 R CB -0.831 29.235 30.300 -0.389 0.000 0.865 197 R HN 0.553 nan 8.270 nan 0.000 0.437 198 R N -0.693 119.525 120.500 -0.471 0.000 2.189 198 R HA -0.122 4.214 4.340 -0.006 0.000 0.223 198 R C 1.217 177.212 176.300 -0.508 0.000 1.092 198 R CA 1.519 57.303 56.100 -0.527 0.000 0.989 198 R CB -0.364 29.503 30.300 -0.721 0.000 0.876 198 R HN 0.260 nan 8.270 nan 0.000 0.457 199 Y N 0.813 120.978 120.300 -0.225 0.000 2.500 199 Y HA 0.239 4.785 4.550 -0.006 0.000 0.270 199 Y C 0.226 176.103 175.900 -0.038 0.000 1.134 199 Y CA -0.935 57.068 58.100 -0.163 0.000 1.293 199 Y CB -0.206 38.102 38.460 -0.252 0.000 1.063 199 Y HN 0.019 nan 8.280 nan 0.000 0.534 200 N N 0.779 119.528 118.700 0.081 0.000 2.453 200 N HA 0.239 4.975 4.740 -0.006 0.000 0.253 200 N C -0.243 175.355 175.510 0.146 0.000 1.252 200 N CA 0.081 53.215 53.050 0.139 0.000 0.917 200 N CB 1.338 39.888 38.487 0.105 0.000 1.117 200 N HN 0.006 nan 8.380 nan 0.000 0.442 201 V N -0.512 119.512 119.914 0.183 0.000 2.919 201 V HA 0.514 4.631 4.120 -0.006 0.000 0.316 201 V C -2.036 174.120 176.094 0.104 0.000 1.077 201 V CA -1.895 60.485 62.300 0.134 0.000 0.977 201 V CB 2.150 34.007 31.823 0.057 0.000 1.039 201 V HN 0.366 nan 8.190 nan 0.000 0.441 202 P HA 0.114 nan 4.420 nan 0.000 0.216 202 P C 0.304 177.633 177.300 0.048 0.000 1.150 202 P CA 2.270 65.396 63.100 0.044 0.000 0.837 202 P CB 0.183 31.891 31.700 0.014 0.000 0.786 203 A N -3.177 119.659 122.820 0.028 0.000 2.609 203 A HA 0.466 4.782 4.320 -0.006 0.000 0.291 203 A C 1.111 178.722 177.584 0.045 0.000 1.096 203 A CA -0.234 51.825 52.037 0.037 0.000 0.684 203 A CB 0.013 18.993 19.000 -0.033 0.000 1.282 203 A HN -0.152 nan 8.150 nan 0.000 0.412 204 T N 1.560 116.182 114.554 0.113 0.000 2.665 204 T HA -0.079 4.267 4.350 -0.006 0.000 0.268 204 T C -0.889 173.797 174.700 -0.023 0.000 1.035 204 T CA 2.583 64.804 62.100 0.203 0.000 1.151 204 T CB -1.070 67.922 68.868 0.205 0.000 0.862 204 T HN 0.536 nan 8.240 nan 0.000 0.438 205 P HA -0.036 nan 4.420 nan 0.000 0.218 205 P C 1.059 178.184 177.300 -0.291 0.000 1.149 205 P CA 0.974 63.978 63.100 -0.159 0.000 0.817 205 P CB -0.095 31.517 31.700 -0.148 0.000 0.785 206 D N -0.513 119.669 120.400 -0.364 0.000 2.097 206 D HA -0.111 4.525 4.640 -0.006 0.000 0.195 206 D C 2.283 178.025 176.300 -0.930 0.000 0.989 206 D CA 1.807 55.428 54.000 -0.632 0.000 0.827 206 D CB -1.093 39.418 40.800 -0.483 0.000 0.966 206 D HN 0.170 nan 8.370 nan 0.000 0.456 207 G N 0.788 109.041 108.800 -0.912 0.000 2.408 207 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.217 207 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.217 207 G C 1.907 176.213 174.900 -0.991 0.000 1.150 207 G CA 0.573 44.816 45.100 -1.429 0.000 0.776 207 G HN 0.215 nan 8.290 nan 0.000 0.542 208 V N 0.443 119.964 119.914 -0.656 0.000 2.343 208 V HA -0.245 3.871 4.120 -0.006 0.000 0.247 208 V C 2.889 178.882 176.094 -0.169 0.000 1.051 208 V CA 2.248 64.413 62.300 -0.226 0.000 1.036 208 V CB -0.593 31.191 31.823 -0.066 0.000 0.654 208 V HN 0.403 nan 8.190 nan 0.000 0.451 209 Q N -1.298 118.354 119.800 -0.246 0.000 2.084 209 Q HA -0.199 4.138 4.340 -0.006 0.000 0.202 209 Q C 2.250 178.240 176.000 -0.017 0.000 0.978 209 Q CA 1.892 57.604 55.803 -0.151 0.000 0.844 209 Q CB -0.223 28.386 28.738 -0.215 0.000 0.898 209 Q HN 0.668 nan 8.270 nan 0.000 0.426 210 Y N 0.082 120.308 120.300 -0.124 0.000 2.293 210 Y HA -0.154 4.392 4.550 -0.006 0.000 0.291 210 Y C 1.947 177.808 175.900 -0.065 0.000 1.137 210 Y CA 0.470 58.513 58.100 -0.095 0.000 1.202 210 Y CB -0.461 37.927 38.460 -0.120 0.000 0.990 210 Y HN 0.173 nan 8.280 nan 0.000 0.537 211 L N -0.144 121.128 121.223 0.081 0.000 2.095 211 L HA -0.161 4.176 4.340 -0.006 0.000 0.204 211 L C 2.404 179.313 176.870 0.066 0.000 1.080 211 L CA 1.504 56.388 54.840 0.073 0.000 0.759 211 L CB -0.230 41.876 42.059 0.078 0.000 0.914 211 L HN 0.159 nan 8.230 nan 0.000 0.439 212 K N -0.288 120.141 120.400 0.049 0.000 2.137 212 K HA -0.046 4.270 4.320 -0.006 0.000 0.202 212 K C 0.465 177.093 176.600 0.046 0.000 1.052 212 K CA 0.207 56.521 56.287 0.045 0.000 0.961 212 K CB 0.269 32.788 32.500 0.031 0.000 0.741 212 K HN 0.231 nan 8.250 nan 0.000 0.452 213 N N 1.700 120.431 118.700 0.052 0.000 2.483 213 N HA 0.082 4.818 4.740 -0.006 0.000 0.269 213 N C -0.989 174.550 175.510 0.049 0.000 1.209 213 N CA -0.073 53.007 53.050 0.051 0.000 0.969 213 N CB 0.862 39.385 38.487 0.060 0.000 1.173 213 N HN 0.093 nan 8.380 nan 0.000 0.475 214 D N 0.656 121.080 120.400 0.039 0.000 2.185 214 D HA 0.335 4.972 4.640 -0.006 0.000 0.247 214 D C -1.773 174.544 176.300 0.028 0.000 1.027 214 D CA -0.855 53.164 54.000 0.032 0.000 0.861 214 D CB 0.839 41.656 40.800 0.028 0.000 1.202 214 D HN 0.338 nan 8.370 nan 0.000 0.453 215 P HA 0.068 nan 4.420 nan 0.000 0.268 215 P C -0.109 177.201 177.300 0.018 0.000 1.205 215 P CA -0.131 62.979 63.100 0.016 0.000 0.771 215 P CB 1.017 32.721 31.700 0.007 0.000 0.858 216 E N 1.844 122.057 120.200 0.022 0.000 2.414 216 E HA -0.049 4.297 4.350 -0.006 0.000 0.263 216 E C 0.547 177.144 176.600 -0.005 0.000 1.000 216 E CA -0.079 56.336 56.400 0.025 0.000 0.914 216 E CB 0.493 30.214 29.700 0.034 0.000 0.948 216 E HN 0.222 nan 8.360 nan 0.000 0.444 217 K N 3.387 123.775 120.400 -0.019 0.000 2.391 217 K HA 0.257 4.573 4.320 -0.006 0.000 0.197 217 K C -0.101 176.431 176.600 -0.114 0.000 1.087 217 K CA 0.161 56.382 56.287 -0.109 0.000 1.012 217 K CB 0.575 32.900 32.500 -0.292 0.000 0.925 217 K HN 0.489 nan 8.250 nan 0.000 0.547 218 L N 0.945 122.148 121.223 -0.034 0.000 2.381 218 L HA 0.316 4.653 4.340 -0.006 0.000 0.268 218 L C 0.436 177.302 176.870 -0.007 0.000 0.997 218 L CA -0.540 54.266 54.840 -0.057 0.000 0.818 218 L CB 2.340 44.424 42.059 0.042 0.000 1.310 218 L HN -0.124 nan 8.230 nan 0.000 0.416 219 D N 1.531 121.906 120.400 -0.043 0.000 2.271 219 D HA 0.171 4.807 4.640 -0.006 0.000 0.206 219 D C 0.320 176.694 176.300 0.123 0.000 0.967 219 D CA 0.650 54.695 54.000 0.076 0.000 0.867 219 D CB 1.072 41.984 40.800 0.187 0.000 0.960 219 D HN 0.526 nan 8.370 nan 0.000 0.509 220 A N 0.259 123.129 122.820 0.083 0.000 2.594 220 A HA 0.518 4.834 4.320 -0.006 0.000 0.295 220 A C -1.991 175.760 177.584 0.279 0.000 1.071 220 A CA -0.612 51.527 52.037 0.170 0.000 0.685 220 A CB 1.721 20.804 19.000 0.139 0.000 1.285 220 A HN -0.008 nan 8.150 nan 0.000 0.405 221 F N 2.026 122.044 119.950 0.114 0.000 2.536 221 F HA 0.714 5.238 4.527 -0.005 0.000 0.322 221 F C -1.202 174.688 175.800 0.149 0.000 1.144 221 F CA -1.357 56.720 58.000 0.128 0.000 0.924 221 F CB 1.142 40.203 39.000 0.102 0.000 1.181 221 F HN 0.462 nan 8.300 nan 0.000 0.438 222 I N 7.706 128.125 120.570 -0.252 0.000 2.336 222 I HA 0.493 4.660 4.170 -0.006 0.000 0.292 222 I C -0.402 175.371 176.117 -0.574 0.000 0.991 222 I CA -0.382 60.784 61.300 -0.222 0.000 1.227 222 I CB 1.519 39.584 38.000 0.109 0.000 1.366 222 I HN 0.672 nan 8.210 nan 0.000 0.466 223 M N 4.665 124.005 119.600 -0.433 0.000 3.012 223 M HA 0.330 4.806 4.480 -0.006 0.000 0.272 223 M C -1.841 174.332 176.300 -0.212 0.000 1.187 223 M CA -0.725 54.352 55.300 -0.371 0.000 0.813 223 M CB 1.416 33.696 32.600 -0.533 0.000 1.626 223 M HN 0.275 nan 8.290 nan 0.000 0.507 224 D N 2.163 122.476 120.400 -0.145 0.000 2.662 224 D HA -0.008 4.628 4.640 -0.006 0.000 0.233 224 D C 0.650 176.931 176.300 -0.033 0.000 1.129 224 D CA 0.496 54.441 54.000 -0.092 0.000 0.851 224 D CB 0.607 41.423 40.800 0.026 0.000 1.152 224 D HN 0.545 nan 8.370 nan 0.000 0.507 225 K N 2.496 122.855 120.400 -0.069 0.000 2.103 225 K HA -0.198 4.118 4.320 -0.006 0.000 0.207 225 K C 1.792 178.471 176.600 0.131 0.000 1.048 225 K CA 1.241 57.532 56.287 0.007 0.000 0.930 225 K CB 0.036 32.510 32.500 -0.044 0.000 0.716 225 K HN 0.448 nan 8.250 nan 0.000 0.444 226 A N 0.972 123.899 122.820 0.177 0.000 1.978 226 A HA -0.159 4.157 4.320 -0.006 0.000 0.220 226 A C 1.995 179.856 177.584 0.461 0.000 1.170 226 A CA 1.430 53.697 52.037 0.384 0.000 0.636 226 A CB -0.515 18.769 19.000 0.472 0.000 0.810 226 A HN 0.312 nan 8.150 nan 0.000 0.448 227 L N -1.081 120.337 121.223 0.325 0.000 2.127 227 L HA -0.046 4.290 4.340 -0.006 0.000 0.203 227 L C 2.468 179.514 176.870 0.295 0.000 1.080 227 L CA 0.646 55.666 54.840 0.299 0.000 0.768 227 L CB -0.564 41.615 42.059 0.200 0.000 0.924 227 L HN 0.331 nan 8.230 nan 0.000 0.444 228 L N -0.330 121.027 121.223 0.223 0.000 2.056 228 L HA -0.180 4.156 4.340 -0.006 0.000 0.207 228 L C 2.196 179.196 176.870 0.217 0.000 1.078 228 L CA 0.921 55.883 54.840 0.203 0.000 0.749 228 L CB -0.703 41.439 42.059 0.137 0.000 0.901 228 L HN 0.246 nan 8.230 nan 0.000 0.433 229 D N -0.521 120.025 120.400 0.243 0.000 2.149 229 D HA -0.244 4.392 4.640 -0.006 0.000 0.198 229 D C 1.895 178.382 176.300 0.311 0.000 0.990 229 D CA 1.313 55.465 54.000 0.254 0.000 0.839 229 D CB -0.218 40.743 40.800 0.267 0.000 0.948 229 D HN 0.308 nan 8.370 nan 0.000 0.460 230 Y N 1.969 122.446 120.300 0.295 0.000 2.114 230 Y HA -0.199 4.347 4.550 -0.007 0.000 0.284 230 Y C 2.125 178.113 175.900 0.148 0.000 1.143 230 Y CA 1.555 59.779 58.100 0.208 0.000 1.135 230 Y CB -0.010 38.480 38.460 0.050 0.000 0.980 230 Y HN -0.153 nan 8.280 nan 0.000 0.499 231 E N -0.271 119.998 120.200 0.116 0.000 2.085 231 E HA -0.184 4.162 4.350 -0.006 0.000 0.194 231 E C 2.450 179.048 176.600 -0.003 0.000 0.994 231 E CA 1.561 57.985 56.400 0.039 0.000 0.801 231 E CB -0.725 29.064 29.700 0.148 0.000 0.743 231 E HN 0.425 nan 8.360 nan 0.000 0.453 232 V N 1.953 121.899 119.914 0.053 0.000 2.343 232 V HA -0.257 3.859 4.120 -0.006 0.000 0.247 232 V C 2.627 178.726 176.094 0.009 0.000 1.051 232 V CA 2.030 64.359 62.300 0.048 0.000 1.036 232 V CB -0.788 31.084 31.823 0.080 0.000 0.654 232 V HN 0.342 nan 8.190 nan 0.000 0.451 233 S N 0.949 116.640 115.700 -0.015 0.000 2.447 233 S HA -0.097 4.369 4.470 -0.006 0.000 0.233 233 S C 1.726 176.272 174.600 -0.090 0.000 1.006 233 S CA 1.573 59.755 58.200 -0.031 0.000 0.957 233 S CB -0.611 62.593 63.200 0.007 0.000 0.773 233 S HN 0.795 nan 8.310 nan 0.000 0.507 234 I N -1.032 119.437 120.570 -0.167 0.000 4.018 234 I HA 0.369 4.535 4.170 -0.006 0.000 0.337 234 I C -0.056 176.027 176.117 -0.056 0.000 1.327 234 I CA -0.397 60.822 61.300 -0.135 0.000 1.100 234 I CB -0.159 37.707 38.000 -0.224 0.000 1.025 234 I HN -0.051 nan 8.210 nan 0.000 0.396 235 D N 2.563 122.944 120.400 -0.032 0.000 2.367 235 D HA 0.276 4.912 4.640 -0.006 0.000 0.255 235 D C 1.364 177.667 176.300 0.005 0.000 1.300 235 D CA 0.407 54.407 54.000 0.001 0.000 0.959 235 D CB 1.635 42.446 40.800 0.017 0.000 1.064 235 D HN 0.349 nan 8.370 nan 0.000 0.509 236 A N 3.852 126.676 122.820 0.007 0.000 1.930 236 A HA -0.158 4.158 4.320 -0.006 0.000 0.217 236 A C 1.724 179.317 177.584 0.015 0.000 1.175 236 A CA 1.200 53.243 52.037 0.010 0.000 0.627 236 A CB -0.210 18.797 19.000 0.011 0.000 0.815 236 A HN 0.559 nan 8.150 nan 0.000 0.443 237 D N -1.479 118.932 120.400 0.018 0.000 2.312 237 D HA 0.015 4.651 4.640 -0.006 0.000 0.211 237 D C 0.627 176.941 176.300 0.023 0.000 0.964 237 D CA 0.916 54.929 54.000 0.021 0.000 0.877 237 D CB -0.560 40.254 40.800 0.023 0.000 0.924 237 D HN 0.425 nan 8.370 nan 0.000 0.515 238 C N 0.437 119.751 119.300 0.024 0.000 4.235 238 C HA -0.163 4.294 4.460 -0.006 0.000 0.301 238 C C 1.342 176.351 174.990 0.032 0.000 1.409 238 C CA 0.572 59.607 59.018 0.028 0.000 2.024 238 C CB -2.371 25.384 27.740 0.025 0.000 1.286 238 C HN 0.515 nan 8.230 nan 0.000 0.746 239 K N -0.837 119.585 120.400 0.036 0.000 2.399 239 K HA 0.551 4.867 4.320 -0.006 0.000 0.204 239 K C -0.006 176.624 176.600 0.050 0.000 1.023 239 K CA -0.010 56.301 56.287 0.040 0.000 1.127 239 K CB 0.553 33.075 32.500 0.038 0.000 0.856 239 K HN 0.598 nan 8.250 nan 0.000 0.514 240 L N 1.914 123.169 121.223 0.054 0.000 2.381 240 L HA 0.561 4.897 4.340 -0.006 0.000 0.268 240 L C -1.127 175.784 176.870 0.068 0.000 0.997 240 L CA -1.484 53.397 54.840 0.068 0.000 0.818 240 L CB 1.856 43.959 42.059 0.074 0.000 1.310 240 L HN 0.043 nan 8.230 nan 0.000 0.416 241 L N -0.257 121.013 121.223 0.077 0.000 2.479 241 L HA 0.837 5.174 4.340 -0.006 0.000 0.255 241 L C -0.185 176.738 176.870 0.087 0.000 1.026 241 L CA -0.606 54.280 54.840 0.075 0.000 0.842 241 L CB 1.640 43.736 42.059 0.062 0.000 1.444 241 L HN 0.533 nan 8.230 nan 0.000 0.409 242 T N -0.574 114.030 114.554 0.083 0.000 2.867 242 T HA 0.866 5.213 4.350 -0.006 0.000 0.282 242 T C -0.098 174.647 174.700 0.075 0.000 1.000 242 T CA -0.334 61.818 62.100 0.086 0.000 1.042 242 T CB 1.549 70.468 68.868 0.084 0.000 0.973 242 T HN 1.354 nan 8.240 nan 0.000 0.465 243 V N -1.450 118.513 119.914 0.082 0.000 3.040 243 V HA 1.019 5.135 4.120 -0.006 0.000 0.312 243 V C 0.353 176.498 176.094 0.084 0.000 1.115 243 V CA -0.173 62.169 62.300 0.071 0.000 0.998 243 V CB 0.851 32.710 31.823 0.061 0.000 1.042 243 V HN 1.889 nan 8.190 nan 0.000 0.433 244 G N 1.389 110.230 108.800 0.069 0.000 2.661 244 G HA2 -0.012 3.945 3.960 -0.006 0.000 0.685 244 G HA3 -0.012 3.945 3.960 -0.006 0.000 0.685 244 G C -0.770 174.190 174.900 0.100 0.000 1.298 244 G CA -0.574 44.571 45.100 0.075 0.000 0.855 244 G HN 0.967 nan 8.290 nan 0.000 0.560 245 K N 0.713 121.177 120.400 0.106 0.000 2.168 245 K HA 0.431 4.747 4.320 -0.006 0.000 0.258 245 K C -1.921 174.801 176.600 0.203 0.000 1.010 245 K CA -1.146 55.213 56.287 0.120 0.000 0.929 245 K CB 0.542 33.107 32.500 0.108 0.000 0.998 245 K HN 0.362 nan 8.250 nan 0.000 0.479 246 P HA 0.168 nan 4.420 nan 0.000 0.270 246 P C -0.739 176.706 177.300 0.241 0.000 1.223 246 P CA -0.058 63.107 63.100 0.109 0.000 0.785 246 P CB 0.216 31.918 31.700 0.004 0.000 0.923 247 F N -3.318 116.582 119.950 -0.084 0.000 2.688 247 F HA 0.617 5.139 4.527 -0.008 0.000 0.308 247 F C -0.550 175.084 175.800 -0.276 0.000 1.117 247 F CA -1.134 56.793 58.000 -0.123 0.000 0.976 247 F CB 0.628 39.587 39.000 -0.068 0.000 1.291 247 F HN 0.549 nan 8.300 nan 0.000 0.439 248 A N 2.339 124.977 122.820 -0.304 0.000 2.667 248 A HA -0.207 4.109 4.320 -0.006 0.000 0.298 248 A C -0.307 177.025 177.584 -0.420 0.000 1.483 248 A CA 0.745 52.456 52.037 -0.545 0.000 0.738 248 A CB -2.608 15.699 19.000 -1.154 0.000 1.067 248 A HN 0.834 nan 8.150 nan 0.000 0.451 249 I N 0.175 120.572 120.570 -0.288 0.000 2.598 249 I HA 0.234 4.401 4.170 -0.006 0.000 0.284 249 I C 0.827 176.795 176.117 -0.248 0.000 1.140 249 I CA 0.850 61.992 61.300 -0.264 0.000 1.420 249 I CB 0.477 38.357 38.000 -0.199 0.000 1.387 249 I HN 0.513 nan 8.210 nan 0.000 0.553 250 E N 3.684 123.717 120.200 -0.278 0.000 2.340 250 E HA 0.497 4.843 4.350 -0.006 0.000 0.273 250 E C -0.255 176.153 176.600 -0.320 0.000 0.891 250 E CA -0.851 55.386 56.400 -0.271 0.000 0.757 250 E CB 2.119 31.668 29.700 -0.251 0.000 1.231 250 E HN 0.690 nan 8.360 nan 0.000 0.439 251 G N 0.793 109.408 108.800 -0.309 0.000 2.507 251 G HA2 0.263 4.220 3.960 -0.006 0.000 0.271 251 G HA3 0.263 4.220 3.960 -0.006 0.000 0.271 251 G C -1.071 173.650 174.900 -0.300 0.000 1.189 251 G CA -0.143 44.757 45.100 -0.334 0.000 0.859 251 G HN 0.235 nan 8.290 nan 0.000 0.542 252 Y N -0.273 119.738 120.300 -0.483 0.000 2.323 252 Y HA 0.635 5.182 4.550 -0.005 0.000 0.331 252 Y C 0.834 176.295 175.900 -0.731 0.000 1.092 252 Y CA -1.189 56.514 58.100 -0.663 0.000 1.150 252 Y CB 1.759 39.625 38.460 -0.989 0.000 1.200 252 Y HN 0.698 nan 8.280 nan 0.000 0.472 253 G N 2.305 111.018 108.800 -0.146 0.000 2.680 253 G HA2 0.624 4.580 3.960 -0.006 0.000 0.290 253 G HA3 0.624 4.580 3.960 -0.006 0.000 0.290 253 G C -1.409 173.809 174.900 0.531 0.000 1.355 253 G CA -0.955 44.257 45.100 0.186 0.000 0.903 253 G HN 0.513 nan 8.290 nan 0.000 0.474 254 I N 1.007 121.892 120.570 0.525 0.000 2.441 254 I HA 0.376 4.543 4.170 -0.006 0.000 0.287 254 I C 1.104 177.379 176.117 0.264 0.000 1.049 254 I CA -0.192 61.342 61.300 0.391 0.000 1.381 254 I CB 1.359 39.509 38.000 0.250 0.000 1.409 254 I HN 0.482 nan 8.210 nan 0.000 0.523 255 G N 6.868 115.799 108.800 0.218 0.000 2.367 255 G HA2 0.690 4.646 3.960 -0.006 0.000 0.314 255 G HA3 0.690 4.646 3.960 -0.006 0.000 0.314 255 G C -0.890 173.953 174.900 -0.096 0.000 1.130 255 G CA -0.352 44.685 45.100 -0.105 0.000 0.864 255 G HN 0.433 nan 8.290 nan 0.000 0.486 256 L N 2.200 123.303 121.223 -0.199 0.000 2.359 256 L HA 0.515 4.852 4.340 -0.006 0.000 0.256 256 L C -2.163 174.611 176.870 -0.161 0.000 1.026 256 L CA -2.198 52.559 54.840 -0.138 0.000 0.828 256 L CB 3.240 45.237 42.059 -0.103 0.000 1.406 256 L HN 0.318 nan 8.230 nan 0.000 0.413 257 P HA 0.101 nan 4.420 nan 0.000 0.270 257 P C -2.699 174.537 177.300 -0.108 0.000 1.223 257 P CA -1.200 61.838 63.100 -0.104 0.000 0.785 257 P CB -0.554 31.106 31.700 -0.066 0.000 0.923 258 P HA 0.003 nan 4.420 nan 0.000 0.268 258 P C -0.317 176.947 177.300 -0.060 0.000 1.204 258 P CA 0.327 63.372 63.100 -0.092 0.000 0.768 258 P CB -0.270 31.380 31.700 -0.083 0.000 0.842 259 N N -1.493 117.176 118.700 -0.051 0.000 2.747 259 N HA -0.174 4.562 4.740 -0.006 0.000 0.249 259 N C -0.121 175.369 175.510 -0.033 0.000 1.107 259 N CA 0.628 53.658 53.050 -0.034 0.000 0.707 259 N CB -1.842 36.629 38.487 -0.026 0.000 1.054 259 N HN 0.499 nan 8.380 nan 0.000 0.555 260 S N 0.856 116.530 115.700 -0.042 0.000 2.533 260 S HA 0.186 4.652 4.470 -0.006 0.000 0.282 260 S C -0.656 173.928 174.600 -0.027 0.000 1.304 260 S CA -1.149 57.027 58.200 -0.040 0.000 1.063 260 S CB 0.847 64.014 63.200 -0.054 0.000 0.881 260 S HN 0.138 nan 8.310 nan 0.000 0.493 261 P HA -0.005 nan 4.420 nan 0.000 0.234 261 P C 1.015 178.310 177.300 -0.008 0.000 1.167 261 P CA 0.676 63.770 63.100 -0.011 0.000 0.763 261 P CB 0.029 31.725 31.700 -0.007 0.000 0.835 262 L N -1.125 120.088 121.223 -0.018 0.000 2.375 262 L HA 0.001 4.337 4.340 -0.006 0.000 0.215 262 L C 2.391 179.259 176.870 -0.002 0.000 1.108 262 L CA 0.931 55.764 54.840 -0.013 0.000 0.830 262 L CB -1.539 40.494 42.059 -0.044 0.000 0.959 262 L HN -0.067 nan 8.230 nan 0.000 0.457 263 T N 0.182 114.731 114.554 -0.008 0.000 2.635 263 T HA -0.230 4.116 4.350 -0.006 0.000 0.267 263 T C 2.173 176.883 174.700 0.018 0.000 1.040 263 T CA 2.073 64.176 62.100 0.005 0.000 1.156 263 T CB -0.337 68.529 68.868 -0.004 0.000 0.863 263 T HN 0.565 nan 8.240 nan 0.000 0.430 264 S N 2.193 117.901 115.700 0.012 0.000 2.382 264 S HA -0.144 4.322 4.470 -0.006 0.000 0.228 264 S C 1.955 176.564 174.600 0.014 0.000 1.027 264 S CA 1.203 59.411 58.200 0.014 0.000 0.991 264 S CB -0.578 62.628 63.200 0.010 0.000 0.823 264 S HN 0.370 nan 8.310 nan 0.000 0.469 265 N N 2.061 120.771 118.700 0.017 0.000 2.106 265 N HA 0.132 4.868 4.740 -0.006 0.000 0.188 265 N C 1.671 177.190 175.510 0.015 0.000 1.029 265 N CA 1.486 54.547 53.050 0.019 0.000 0.848 265 N CB -0.587 37.920 38.487 0.034 0.000 1.007 265 N HN 0.477 nan 8.380 nan 0.000 0.423 266 I N 0.063 120.653 120.570 0.034 0.000 2.226 266 I HA -0.219 3.947 4.170 -0.006 0.000 0.245 266 I C 1.959 178.088 176.117 0.020 0.000 1.100 266 I CA 0.856 62.182 61.300 0.044 0.000 1.374 266 I CB -0.228 37.816 38.000 0.074 0.000 1.057 266 I HN 0.046 nan 8.210 nan 0.000 0.413 267 S N 0.212 115.932 115.700 0.033 0.000 2.368 267 S HA -0.228 4.238 4.470 -0.006 0.000 0.225 267 S C 1.919 176.520 174.600 0.003 0.000 1.030 267 S CA 1.564 59.787 58.200 0.039 0.000 0.999 267 S CB -0.250 62.977 63.200 0.043 0.000 0.844 267 S HN 0.411 nan 8.310 nan 0.000 0.459 268 E N 1.638 121.830 120.200 -0.014 0.000 2.077 268 E HA -0.086 4.260 4.350 -0.006 0.000 0.193 268 E C 1.844 178.384 176.600 -0.100 0.000 0.989 268 E CA 1.120 57.502 56.400 -0.031 0.000 0.800 268 E CB -0.473 29.215 29.700 -0.019 0.000 0.746 268 E HN 0.470 nan 8.360 nan 0.000 0.452 269 L N -0.036 121.077 121.223 -0.183 0.000 2.017 269 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 269 L C 2.579 179.009 176.870 -0.734 0.000 1.073 269 L CA 1.201 55.753 54.840 -0.479 0.000 0.745 269 L CB -0.427 41.343 42.059 -0.482 0.000 0.894 269 L HN 0.208 nan 8.230 nan 0.000 0.432 270 I N -0.649 119.710 120.570 -0.353 0.000 2.151 270 I HA -0.340 3.826 4.170 -0.006 0.000 0.243 270 I C 2.625 178.782 176.117 0.066 0.000 1.080 270 I CA 1.425 62.697 61.300 -0.048 0.000 1.339 270 I CB -0.301 37.789 38.000 0.149 0.000 1.039 270 I HN 0.224 nan 8.210 nan 0.000 0.409 271 S N 0.153 115.874 115.700 0.034 0.000 2.359 271 S HA -0.263 4.204 4.470 -0.006 0.000 0.224 271 S C 1.920 176.596 174.600 0.126 0.000 1.035 271 S CA 1.380 59.628 58.200 0.080 0.000 1.018 271 S CB -0.373 62.858 63.200 0.052 0.000 0.876 271 S HN 0.493 nan 8.310 nan 0.000 0.448 272 Q N -0.421 119.429 119.800 0.083 0.000 2.124 272 Q HA -0.109 4.227 4.340 -0.006 0.000 0.202 272 Q C 1.854 178.106 176.000 0.419 0.000 0.977 272 Q CA 1.301 57.237 55.803 0.222 0.000 0.850 272 Q CB -0.287 28.488 28.738 0.062 0.000 0.901 272 Q HN 0.541 nan 8.270 nan 0.000 0.429 273 Y N 1.215 121.661 120.300 0.242 0.000 2.145 273 Y HA -0.178 4.368 4.550 -0.007 0.000 0.286 273 Y C 2.087 178.186 175.900 0.332 0.000 1.145 273 Y CA 0.786 59.078 58.100 0.319 0.000 1.148 273 Y CB -0.511 38.193 38.460 0.407 0.000 0.981 273 Y HN 0.032 nan 8.280 nan 0.000 0.507 274 K N 0.045 120.698 120.400 0.422 0.000 2.009 274 K HA -0.150 4.166 4.320 -0.006 0.000 0.210 274 K C 2.141 178.871 176.600 0.216 0.000 1.049 274 K CA 1.914 58.373 56.287 0.286 0.000 0.929 274 K CB -0.427 32.199 32.500 0.211 0.000 0.714 274 K HN 0.342 nan 8.250 nan 0.000 0.440 275 S N 0.015 115.834 115.700 0.197 0.000 2.607 275 S HA -0.050 4.417 4.470 -0.006 0.000 0.224 275 S C 0.859 175.397 174.600 -0.103 0.000 0.969 275 S CA 0.516 58.748 58.200 0.053 0.000 0.927 275 S CB -0.196 63.017 63.200 0.022 0.000 0.772 275 S HN 0.330 nan 8.310 nan 0.000 0.533 276 H N 0.052 119.213 119.070 0.152 0.000 2.592 276 H HA 0.471 5.024 4.556 -0.005 0.000 0.279 276 H C 1.502 176.924 175.328 0.156 0.000 1.089 276 H CA -0.002 56.129 56.048 0.137 0.000 1.150 276 H CB 0.618 30.461 29.762 0.136 0.000 1.575 276 H HN 0.452 nan 8.280 nan 0.000 0.547 277 G N 0.390 109.336 108.800 0.243 0.000 2.176 277 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.253 277 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.253 277 G C 0.998 176.060 174.900 0.270 0.000 0.979 277 G CA 0.451 45.673 45.100 0.204 0.000 0.641 277 G HN 0.408 nan 8.290 nan 0.000 0.530 278 F N 0.695 120.724 119.950 0.132 0.000 2.171 278 F HA 0.235 4.758 4.527 -0.007 0.000 0.300 278 F C 2.425 178.280 175.800 0.092 0.000 1.090 278 F CA 2.218 60.258 58.000 0.067 0.000 1.293 278 F CB -0.212 38.777 39.000 -0.019 0.000 1.013 278 F HN 0.206 nan 8.300 nan 0.000 0.486 279 M N 0.105 119.770 119.600 0.108 0.000 2.319 279 M HA -0.133 4.344 4.480 -0.006 0.000 0.265 279 M C 1.666 178.068 176.300 0.169 0.000 1.068 279 M CA 1.181 56.540 55.300 0.098 0.000 1.118 279 M CB -0.707 32.073 32.600 0.300 0.000 1.395 279 M HN -0.081 nan 8.290 nan 0.000 0.435 280 D N -0.637 119.854 120.400 0.153 0.000 2.117 280 D HA -0.113 4.523 4.640 -0.006 0.000 0.198 280 D C 2.163 178.561 176.300 0.164 0.000 0.982 280 D CA 1.161 55.255 54.000 0.157 0.000 0.828 280 D CB -0.316 40.551 40.800 0.112 0.000 0.967 280 D HN 0.115 nan 8.370 nan 0.000 0.464 281 V N 0.953 120.931 119.914 0.107 0.000 2.287 281 V HA -0.237 3.879 4.120 -0.006 0.000 0.248 281 V C 2.618 178.716 176.094 0.007 0.000 1.053 281 V CA 1.308 63.655 62.300 0.077 0.000 1.027 281 V CB -0.481 31.434 31.823 0.154 0.000 0.646 281 V HN 0.218 nan 8.190 nan 0.000 0.447 282 L N -0.874 120.257 121.223 -0.154 0.000 2.056 282 L HA -0.188 4.148 4.340 -0.006 0.000 0.207 282 L C 2.648 179.632 176.870 0.190 0.000 1.078 282 L CA 1.899 56.610 54.840 -0.216 0.000 0.749 282 L CB -0.949 40.539 42.059 -0.953 0.000 0.901 282 L HN 0.486 nan 8.230 nan 0.000 0.433 283 H N 0.764 120.026 119.070 0.319 0.000 2.289 283 H HA -0.212 4.341 4.556 -0.005 0.000 0.296 283 H C 1.633 177.212 175.328 0.419 0.000 1.091 283 H CA 2.298 58.695 56.048 0.582 0.000 1.274 283 H CB 0.106 30.149 29.762 0.468 0.000 1.364 283 H HN 0.331 nan 8.280 nan 0.000 0.490 284 D N 0.488 121.082 120.400 0.323 0.000 2.144 284 D HA -0.118 4.518 4.640 -0.006 0.000 0.200 284 D C 2.316 178.643 176.300 0.046 0.000 0.978 284 D CA 0.789 54.905 54.000 0.194 0.000 0.833 284 D CB -0.205 40.691 40.800 0.161 0.000 0.961 284 D HN 0.405 nan 8.370 nan 0.000 0.470 285 K N -0.423 119.943 120.400 -0.057 0.000 2.026 285 K HA -0.148 4.168 4.320 -0.006 0.000 0.208 285 K C 1.814 178.152 176.600 -0.437 0.000 1.048 285 K CA 1.179 57.264 56.287 -0.338 0.000 0.929 285 K CB -0.105 32.065 32.500 -0.550 0.000 0.713 285 K HN 0.177 nan 8.250 nan 0.000 0.439 286 W N -1.009 120.317 121.300 0.044 0.000 2.704 286 W HA 0.088 4.744 4.660 -0.007 0.000 0.266 286 W C 1.265 177.730 176.519 -0.090 0.000 1.266 286 W CA -0.246 57.089 57.345 -0.017 0.000 1.377 286 W CB 0.105 29.540 29.460 -0.041 0.000 1.082 286 W HN 0.054 nan 8.180 nan 0.000 0.608 287 Y N 1.147 121.502 120.300 0.092 0.000 2.529 287 Y HA 0.034 4.581 4.550 -0.005 0.000 0.290 287 Y C 0.993 176.963 175.900 0.118 0.000 1.177 287 Y CA 0.436 58.599 58.100 0.105 0.000 1.305 287 Y CB -0.215 38.143 38.460 -0.170 0.000 1.047 287 Y HN -0.328 nan 8.280 nan 0.000 0.522 288 K N 0.000 120.494 120.400 0.157 0.000 2.780 288 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 288 K CA 0.000 56.337 56.287 0.084 0.000 0.838 288 K CB 0.000 32.553 32.500 0.089 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543