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 3gw5_1_B DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKCSR DATA SEQUENCE LYTACVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDXXXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLCEDGCLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKCNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLCTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.905 174.900 0.008 0.000 0.946 4 G CA 0.000 45.102 45.100 0.004 0.000 0.502 5 N N -1.674 117.034 118.700 0.013 0.000 2.884 5 N HA -0.194 4.546 4.740 0.000 0.000 0.210 5 N C 0.603 176.124 175.510 0.019 0.000 0.941 5 N CA 3.431 56.491 53.050 0.016 0.000 1.131 5 N CB -1.751 36.743 38.487 0.012 0.000 0.965 5 N HN 1.528 nan 8.380 nan 0.000 0.591 6 T N -1.963 112.601 114.554 0.017 0.000 2.909 6 T HA 0.664 5.014 4.350 0.000 0.000 0.289 6 T C 0.053 174.770 174.700 0.029 0.000 1.005 6 T CA 0.132 62.243 62.100 0.019 0.000 1.084 6 T CB 1.946 70.820 68.868 0.010 0.000 0.975 6 T HN 0.184 nan 8.240 nan 0.000 0.509 7 T N 2.119 116.693 114.554 0.033 0.000 2.921 7 T HA 0.574 4.924 4.350 0.000 0.000 0.297 7 T C -0.691 174.031 174.700 0.037 0.000 1.013 7 T CA -0.653 61.475 62.100 0.047 0.000 0.990 7 T CB 1.783 70.686 68.868 0.057 0.000 1.023 7 T HN 0.748 nan 8.240 nan 0.000 0.447 8 S N 1.451 117.172 115.700 0.036 0.000 2.537 8 S HA 0.780 5.250 4.470 0.000 0.000 0.301 8 S C -0.628 173.975 174.600 0.004 0.000 1.092 8 S CA -0.539 57.671 58.200 0.016 0.000 1.048 8 S CB 1.387 64.591 63.200 0.006 0.000 1.053 8 S HN 0.649 nan 8.310 nan 0.000 0.501 9 S N 2.399 118.096 115.700 -0.005 0.000 2.513 9 S HA 0.752 5.222 4.470 0.000 0.000 0.299 9 S C -1.493 173.078 174.600 -0.049 0.000 1.087 9 S CA -0.508 57.682 58.200 -0.017 0.000 1.012 9 S CB 1.105 64.318 63.200 0.021 0.000 1.044 9 S HN 0.534 nan 8.310 nan 0.000 0.485 10 V N 5.612 125.462 119.914 -0.105 0.000 2.380 10 V HA 0.430 4.551 4.120 0.000 0.000 0.286 10 V C -0.596 175.459 176.094 -0.065 0.000 1.015 10 V CA -0.685 61.549 62.300 -0.110 0.000 0.834 10 V CB 1.054 32.714 31.823 -0.271 0.000 1.009 10 V HN 0.842 nan 8.190 nan 0.000 0.428 11 I N 5.664 126.238 120.570 0.006 0.000 2.710 11 I HA 0.115 4.285 4.170 0.000 0.000 0.286 11 I C 0.194 176.337 176.117 0.043 0.000 1.181 11 I CA 0.858 62.181 61.300 0.038 0.000 1.430 11 I CB 0.207 38.237 38.000 0.051 0.000 1.367 11 I HN 0.366 nan 8.210 nan 0.000 0.577 12 L N 5.236 126.488 121.223 0.050 0.000 2.334 12 L HA 0.519 4.859 4.340 0.000 0.000 0.273 12 L C 0.001 176.837 176.870 -0.056 0.000 1.013 12 L CA -0.755 54.109 54.840 0.040 0.000 0.816 12 L CB 1.773 43.912 42.059 0.133 0.000 1.278 12 L HN 0.511 nan 8.230 nan 0.000 0.431 13 T N 1.141 115.543 114.554 -0.253 0.000 2.837 13 T HA 0.191 4.542 4.350 0.000 0.000 0.285 13 T C -0.119 174.279 174.700 -0.504 0.000 0.984 13 T CA -0.414 61.452 62.100 -0.391 0.000 1.049 13 T CB 0.867 69.378 68.868 -0.596 0.000 0.947 13 T HN 0.373 nan 8.240 nan 0.000 0.472 14 N N 2.338 120.804 118.700 -0.390 0.000 2.485 14 N HA 0.126 4.866 4.740 0.000 0.000 0.243 14 N C -1.595 173.702 175.510 -0.354 0.000 0.987 14 N CA -0.614 52.068 53.050 -0.614 0.000 0.940 14 N CB 0.291 38.471 38.487 -0.512 0.000 1.122 14 N HN 0.635 nan 8.380 nan 0.000 0.509 15 Y N 5.505 125.549 120.300 -0.427 0.000 2.404 15 Y HA 0.267 4.817 4.550 0.000 0.000 0.344 15 Y C 1.004 176.798 175.900 -0.176 0.000 0.970 15 Y CA -0.206 57.788 58.100 -0.178 0.000 1.180 15 Y CB 0.374 38.847 38.460 0.021 0.000 1.138 15 Y HN 0.646 nan 8.280 nan 0.000 0.510 16 M N 4.631 123.909 119.600 -0.538 0.000 2.811 16 M HA -0.407 4.074 4.480 0.000 0.000 0.183 16 M C -0.072 176.115 176.300 -0.189 0.000 0.618 16 M CA 1.453 56.477 55.300 -0.461 0.000 0.633 16 M CB -1.106 31.068 32.600 -0.710 0.000 2.305 16 M HN 0.820 nan 8.290 nan 0.000 0.472 17 D N -1.562 118.742 120.400 -0.159 0.000 3.059 17 D HA -0.183 4.457 4.640 0.000 0.000 0.220 17 D C 1.048 177.486 176.300 0.229 0.000 1.169 17 D CA 1.828 55.857 54.000 0.048 0.000 0.902 17 D CB -1.185 39.802 40.800 0.312 0.000 1.116 17 D HN 0.852 nan 8.370 nan 0.000 0.417 18 T N -4.290 110.307 114.554 0.071 0.000 2.989 18 T HA 0.110 4.460 4.350 0.000 0.000 0.250 18 T C 0.719 175.513 174.700 0.158 0.000 0.981 18 T CA -0.148 62.062 62.100 0.182 0.000 0.980 18 T CB 0.710 69.637 68.868 0.098 0.000 1.133 18 T HN 0.056 nan 8.240 nan 0.000 0.489 19 Q N 0.711 120.572 119.800 0.102 0.000 2.348 19 Q HA 0.490 4.830 4.340 0.000 0.000 0.265 19 Q C -1.885 174.085 176.000 -0.049 0.000 0.998 19 Q CA -0.591 55.326 55.803 0.190 0.000 0.831 19 Q CB 1.750 30.730 28.738 0.403 0.000 1.251 19 Q HN 0.502 nan 8.270 nan 0.000 0.456 20 Y N 2.605 122.880 120.300 -0.041 0.000 2.328 20 Y HA 0.449 4.999 4.550 0.000 0.000 0.336 20 Y C -0.616 175.282 175.900 -0.004 0.000 0.960 20 Y CA -0.883 57.088 58.100 -0.214 0.000 1.134 20 Y CB 1.149 39.228 38.460 -0.634 0.000 1.166 20 Y HN 0.517 nan 8.280 nan 0.000 0.464 21 Y N 0.100 120.472 120.300 0.119 0.000 2.638 21 Y HA 0.962 5.512 4.550 0.000 0.000 0.335 21 Y C -0.513 175.486 175.900 0.164 0.000 1.155 21 Y CA -1.703 56.450 58.100 0.087 0.000 1.046 21 Y CB 1.285 39.729 38.460 -0.028 0.000 1.303 21 Y HN 0.656 nan 8.280 nan 0.000 0.460 22 G N -0.118 108.932 108.800 0.417 0.000 2.949 22 G HA2 0.516 4.476 3.960 0.000 0.000 0.285 22 G HA3 0.516 4.476 3.960 0.000 0.000 0.285 22 G C -2.044 173.047 174.900 0.319 0.000 1.395 22 G CA -1.110 44.232 45.100 0.404 0.000 0.901 22 G HN 0.832 nan 8.290 nan 0.000 0.519 23 E N -0.418 119.939 120.200 0.262 0.000 2.166 23 E HA 0.536 4.886 4.350 0.000 0.000 0.275 23 E C -0.278 176.423 176.600 0.169 0.000 0.941 23 E CA -0.688 55.812 56.400 0.166 0.000 0.784 23 E CB 1.326 31.097 29.700 0.117 0.000 1.115 23 E HN 0.537 nan 8.360 nan 0.000 0.399 24 I N 0.142 120.777 120.570 0.108 0.000 2.910 24 I HA 0.800 4.970 4.170 0.000 0.000 0.310 24 I C -0.044 176.123 176.117 0.084 0.000 1.043 24 I CA -1.132 60.219 61.300 0.084 0.000 1.053 24 I CB 2.125 40.126 38.000 0.001 0.000 1.242 24 I HN 0.507 nan 8.210 nan 0.000 0.452 25 G N 4.376 113.212 108.800 0.060 0.000 2.478 25 G HA2 0.689 4.649 3.960 0.000 0.000 0.317 25 G HA3 0.689 4.649 3.960 0.000 0.000 0.317 25 G C -0.973 173.960 174.900 0.056 0.000 1.259 25 G CA -0.618 44.527 45.100 0.076 0.000 0.933 25 G HN 0.574 nan 8.290 nan 0.000 0.478 26 I N 2.165 122.807 120.570 0.120 0.000 2.406 26 I HA 0.675 4.845 4.170 0.000 0.000 0.290 26 I C 0.743 177.018 176.117 0.263 0.000 0.999 26 I CA -0.237 61.089 61.300 0.043 0.000 1.124 26 I CB 1.604 39.418 38.000 -0.310 0.000 1.289 26 I HN 0.938 nan 8.210 nan 0.000 0.441 27 G N 4.247 113.190 108.800 0.239 0.000 2.710 27 G HA2 -0.123 3.837 3.960 0.000 0.000 0.668 27 G HA3 -0.123 3.837 3.960 0.000 0.000 0.668 27 G C -0.662 174.361 174.900 0.204 0.000 1.320 27 G CA -0.926 44.369 45.100 0.324 0.000 0.860 27 G HN 0.565 nan 8.290 nan 0.000 0.538 28 T N 3.315 117.978 114.554 0.182 0.000 2.847 28 T HA 0.670 5.020 4.350 0.000 0.000 0.291 28 T C -2.372 172.386 174.700 0.097 0.000 0.998 28 T CA -0.606 61.566 62.100 0.120 0.000 0.967 28 T CB 2.495 71.425 68.868 0.103 0.000 0.954 28 T HN 0.656 nan 8.240 nan 0.000 0.441 29 P HA 0.291 nan 4.420 nan 0.000 0.272 29 P C -2.881 174.474 177.300 0.092 0.000 1.230 29 P CA -1.840 61.301 63.100 0.067 0.000 0.788 29 P CB -0.416 31.309 31.700 0.042 0.000 0.949 30 P HA 0.144 nan 4.420 nan 0.000 0.271 30 P C -0.498 176.855 177.300 0.089 0.000 1.233 30 P CA 0.416 63.580 63.100 0.106 0.000 0.764 30 P CB 0.137 31.882 31.700 0.074 0.000 0.825 31 Q N 1.459 121.351 119.800 0.152 0.000 2.296 31 Q HA 0.307 4.647 4.340 0.000 0.000 0.257 31 Q C 0.363 176.317 176.000 -0.076 0.000 0.942 31 Q CA -0.503 55.329 55.803 0.047 0.000 0.939 31 Q CB 0.616 29.463 28.738 0.183 0.000 1.198 31 Q HN 0.439 nan 8.270 nan 0.000 0.429 32 T N -0.209 114.203 114.554 -0.237 0.000 2.869 32 T HA 0.543 4.894 4.350 0.000 0.000 0.295 32 T C -0.450 173.955 174.700 -0.492 0.000 0.987 32 T CA -0.348 61.633 62.100 -0.198 0.000 1.109 32 T CB 0.279 69.080 68.868 -0.112 0.000 0.932 32 T HN 0.282 nan 8.240 nan 0.000 0.518 33 F N 0.735 120.649 119.950 -0.060 0.000 2.563 33 F HA 0.502 5.029 4.527 0.000 0.000 0.316 33 F C 0.510 176.251 175.800 -0.099 0.000 1.076 33 F CA -1.329 56.611 58.000 -0.100 0.000 0.921 33 F CB 2.321 41.218 39.000 -0.171 0.000 1.209 33 F HN 0.430 nan 8.300 nan 0.000 0.462 34 K N 2.643 123.078 120.400 0.058 0.000 2.276 34 K HA 0.603 4.923 4.320 0.000 0.000 0.285 34 K C -0.938 175.606 176.600 -0.092 0.000 1.062 34 K CA -0.558 55.734 56.287 0.009 0.000 0.918 34 K CB 1.251 33.671 32.500 -0.133 0.000 1.055 34 K HN 0.465 nan 8.250 nan 0.000 0.477 35 V N -0.535 119.279 119.914 -0.166 0.000 2.962 35 V HA 0.497 4.617 4.120 0.000 0.000 0.313 35 V C -0.410 175.356 176.094 -0.547 0.000 1.099 35 V CA -1.172 60.860 62.300 -0.447 0.000 0.971 35 V CB 1.862 33.298 31.823 -0.644 0.000 1.028 35 V HN 0.345 nan 8.190 nan 0.000 0.430 36 V N 3.253 122.748 119.914 -0.698 0.000 2.406 36 V HA 0.401 4.521 4.120 0.000 0.000 0.272 36 V C -0.361 175.440 176.094 -0.488 0.000 1.043 36 V CA 0.062 62.027 62.300 -0.557 0.000 0.915 36 V CB 0.728 32.114 31.823 -0.730 0.000 0.988 36 V HN 0.722 nan 8.190 nan 0.000 0.466 37 F N 3.476 123.401 119.950 -0.043 0.000 2.368 37 F HA 0.336 4.864 4.527 0.000 0.000 0.362 37 F C 0.405 176.213 175.800 0.013 0.000 1.137 37 F CA -0.349 57.657 58.000 0.010 0.000 1.161 37 F CB 0.668 39.735 39.000 0.111 0.000 1.265 37 F HN 0.448 nan 8.300 nan 0.000 0.530 38 D N 2.164 122.573 120.400 0.015 0.000 2.461 38 D HA 0.108 4.748 4.640 0.000 0.000 0.240 38 D C 1.072 177.327 176.300 -0.075 0.000 1.094 38 D CA -0.449 53.516 54.000 -0.059 0.000 0.868 38 D CB 1.125 41.880 40.800 -0.075 0.000 1.062 38 D HN 0.516 nan 8.370 nan 0.000 0.530 39 T N 0.021 114.446 114.554 -0.215 0.000 3.051 39 T HA 0.014 4.364 4.350 0.000 0.000 0.269 39 T C 1.757 176.526 174.700 0.116 0.000 1.127 39 T CA 0.605 62.594 62.100 -0.185 0.000 1.107 39 T CB -0.029 68.418 68.868 -0.702 0.000 0.898 39 T HN 0.331 nan 8.240 nan 0.000 0.517 40 G N 0.964 109.811 108.800 0.077 0.000 2.813 40 G HA2 0.329 4.290 3.960 0.000 0.000 0.209 40 G HA3 0.329 4.290 3.960 0.000 0.000 0.209 40 G C 0.569 175.579 174.900 0.183 0.000 1.150 40 G CA 0.313 45.502 45.100 0.148 0.000 0.785 40 G HN 0.803 nan 8.290 nan 0.000 0.535 41 S N -2.227 113.581 115.700 0.181 0.000 2.720 41 S HA 0.658 5.128 4.470 0.000 0.000 0.287 41 S C -0.008 174.697 174.600 0.176 0.000 1.168 41 S CA -0.188 58.140 58.200 0.214 0.000 0.832 41 S CB 1.847 65.255 63.200 0.347 0.000 1.166 41 S HN -0.096 nan 8.310 nan 0.000 0.493 42 S N 0.149 115.949 115.700 0.167 0.000 2.847 42 S HA 0.397 4.868 4.470 0.000 0.000 0.254 42 S C -0.579 174.090 174.600 0.115 0.000 1.039 42 S CA -0.392 57.887 58.200 0.132 0.000 1.113 42 S CB -0.256 63.023 63.200 0.130 0.000 1.092 42 S HN 0.673 nan 8.310 nan 0.000 0.620 43 N N 0.802 119.591 118.700 0.147 0.000 2.384 43 N HA 0.580 5.320 4.740 0.000 0.000 0.301 43 N C -0.985 174.614 175.510 0.148 0.000 1.133 43 N CA -0.442 52.698 53.050 0.149 0.000 0.853 43 N CB 1.434 40.026 38.487 0.174 0.000 1.241 43 N HN -0.116 nan 8.380 nan 0.000 0.502 44 V N 2.296 122.280 119.914 0.118 0.000 2.472 44 V HA 0.630 4.750 4.120 0.000 0.000 0.290 44 V C -0.686 175.523 176.094 0.192 0.000 1.037 44 V CA -0.561 61.766 62.300 0.045 0.000 0.908 44 V CB 0.607 32.427 31.823 -0.004 0.000 0.985 44 V HN 0.692 nan 8.190 nan 0.000 0.454 45 W N 4.731 125.984 121.300 -0.078 0.000 3.363 45 W HA 0.786 5.446 4.660 0.000 0.000 0.306 45 W C -1.848 174.537 176.519 -0.224 0.000 1.253 45 W CA -1.111 56.185 57.345 -0.082 0.000 1.195 45 W CB 1.085 30.501 29.460 -0.072 0.000 1.366 45 W HN 0.559 nan 8.180 nan 0.000 0.551 46 V N -1.360 118.591 119.914 0.061 0.000 3.102 46 V HA 0.717 4.837 4.120 0.000 0.000 0.312 46 V C -2.791 173.387 176.094 0.140 0.000 1.135 46 V CA -3.140 59.039 62.300 -0.200 0.000 1.022 46 V CB 1.649 32.881 31.823 -0.985 0.000 1.056 46 V HN 0.313 nan 8.190 nan 0.000 0.436 47 P HA 0.207 nan 4.420 nan 0.000 0.266 47 P C -0.361 177.041 177.300 0.170 0.000 1.195 47 P CA 0.485 63.679 63.100 0.158 0.000 0.768 47 P CB 0.632 32.441 31.700 0.182 0.000 0.838 48 S N 0.965 116.736 115.700 0.119 0.000 2.578 48 S HA 0.234 4.704 4.470 0.000 0.000 0.283 48 S C 1.454 176.161 174.600 0.178 0.000 1.195 48 S CA -0.102 58.198 58.200 0.166 0.000 1.050 48 S CB 0.316 63.559 63.200 0.072 0.000 1.012 48 S HN 0.447 nan 8.310 nan 0.000 0.511 49 S N 3.302 119.109 115.700 0.178 0.000 2.442 49 S HA -0.031 4.439 4.470 0.000 0.000 0.236 49 S C 0.979 175.652 174.600 0.121 0.000 1.007 49 S CA 0.799 59.070 58.200 0.117 0.000 0.965 49 S CB -0.406 62.821 63.200 0.046 0.000 0.773 49 S HN 0.700 nan 8.310 nan 0.000 0.504 50 K N 0.581 121.087 120.400 0.176 0.000 2.504 50 K HA 0.296 4.616 4.320 0.000 0.000 0.199 50 K C 0.045 176.750 176.600 0.175 0.000 1.028 50 K CA -0.174 56.225 56.287 0.186 0.000 1.164 50 K CB -0.354 32.323 32.500 0.294 0.000 0.877 50 K HN 0.459 nan 8.250 nan 0.000 0.508 51 C N 0.975 120.363 119.300 0.146 0.000 2.307 51 C HA 0.413 4.873 4.460 0.000 0.000 0.340 51 C C 0.769 175.856 174.990 0.162 0.000 1.275 51 C CA -0.815 58.282 59.018 0.132 0.000 1.811 51 C CB -0.060 27.727 27.740 0.078 0.000 2.372 51 C HN 0.530 nan 8.230 nan 0.000 0.531 52 S N 3.585 119.414 115.700 0.215 0.000 2.563 52 S HA 0.260 4.730 4.470 0.000 0.000 0.284 52 S C 1.546 176.249 174.600 0.171 0.000 1.331 52 S CA 0.608 58.916 58.200 0.180 0.000 1.047 52 S CB 0.627 63.928 63.200 0.167 0.000 0.859 52 S HN 1.106 nan 8.310 nan 0.000 0.514 53 R N 2.977 123.534 120.500 0.095 0.000 2.328 53 R HA 0.087 4.428 4.340 0.000 0.000 0.207 53 R C 1.911 178.231 176.300 0.033 0.000 1.056 53 R CA 1.445 57.587 56.100 0.071 0.000 1.016 53 R CB -1.381 28.944 30.300 0.041 0.000 0.872 53 R HN 0.737 nan 8.270 nan 0.000 0.471 54 L N -0.549 120.667 121.223 -0.011 0.000 2.191 54 L HA 0.042 4.383 4.340 0.000 0.000 0.212 54 L C -0.001 176.719 176.870 -0.249 0.000 1.103 54 L CA 1.143 55.886 54.840 -0.163 0.000 0.769 54 L CB -0.137 41.757 42.059 -0.276 0.000 0.908 54 L HN 0.526 nan 8.230 nan 0.000 0.438 55 Y N -0.747 119.572 120.300 0.032 0.000 2.504 55 Y HA 0.159 4.709 4.550 0.000 0.000 0.339 55 Y C 1.779 177.708 175.900 0.050 0.000 0.974 55 Y CA -0.141 57.985 58.100 0.043 0.000 1.232 55 Y CB 0.392 38.880 38.460 0.046 0.000 1.108 55 Y HN 0.027 nan 8.280 nan 0.000 0.509 56 T N -1.497 113.142 114.554 0.142 0.000 2.977 56 T HA -0.228 4.122 4.350 0.000 0.000 0.271 56 T C 2.052 176.825 174.700 0.123 0.000 1.105 56 T CA 1.024 63.177 62.100 0.089 0.000 1.116 56 T CB -0.102 68.779 68.868 0.021 0.000 0.878 56 T HN 0.656 nan 8.240 nan 0.000 0.509 57 A N 0.345 123.284 122.820 0.199 0.000 2.076 57 A HA -0.041 4.280 4.320 0.000 0.000 0.220 57 A C 2.553 180.301 177.584 0.274 0.000 1.160 57 A CA 1.451 53.649 52.037 0.269 0.000 0.653 57 A CB -1.269 17.931 19.000 0.334 0.000 0.801 57 A HN 0.757 nan 8.150 nan 0.000 0.455 58 C N -1.375 118.051 119.300 0.211 0.000 2.590 58 C HA 0.122 4.582 4.460 0.000 0.000 0.272 58 C C 2.496 177.562 174.990 0.125 0.000 1.338 58 C CA 0.484 59.610 59.018 0.180 0.000 1.746 58 C CB -0.806 27.032 27.740 0.165 0.000 2.020 58 C HN 0.654 nan 8.230 nan 0.000 0.531 59 V N -1.849 118.128 119.914 0.104 0.000 3.461 59 V HA -0.027 4.093 4.120 0.000 0.000 0.267 59 V C 1.724 177.860 176.094 0.070 0.000 1.186 59 V CA 1.500 63.843 62.300 0.072 0.000 1.154 59 V CB -1.087 30.770 31.823 0.056 0.000 0.802 59 V HN 0.516 nan 8.190 nan 0.000 0.474 60 Y N 1.239 121.442 120.300 -0.162 0.000 2.509 60 Y HA 0.416 4.966 4.550 0.001 0.000 0.270 60 Y C 1.033 176.660 175.900 -0.456 0.000 1.103 60 Y CA -0.572 57.314 58.100 -0.357 0.000 1.278 60 Y CB 0.038 38.179 38.460 -0.532 0.000 1.087 60 Y HN 0.518 nan 8.280 nan 0.000 0.542 61 H N -0.696 118.340 119.070 -0.058 0.000 2.771 61 H HA 0.385 4.942 4.556 0.000 0.000 0.367 61 H C -0.387 174.918 175.328 -0.038 0.000 1.172 61 H CA -1.305 54.662 56.048 -0.135 0.000 1.186 61 H CB 0.943 30.657 29.762 -0.081 0.000 1.790 61 H HN -0.346 nan 8.280 nan 0.000 0.556 62 K N 1.633 122.096 120.400 0.106 0.000 2.382 62 K HA 0.187 4.507 4.320 0.000 0.000 0.275 62 K C -0.607 176.157 176.600 0.273 0.000 1.009 62 K CA 0.053 56.379 56.287 0.064 0.000 0.970 62 K CB 0.537 32.939 32.500 -0.164 0.000 0.934 62 K HN 0.397 nan 8.250 nan 0.000 0.479 63 L N 2.805 124.178 121.223 0.249 0.000 2.334 63 L HA 0.435 4.775 4.340 0.000 0.000 0.273 63 L C -0.151 177.009 176.870 0.482 0.000 1.013 63 L CA -1.132 53.917 54.840 0.348 0.000 0.816 63 L CB 0.942 43.120 42.059 0.198 0.000 1.278 63 L HN 0.408 nan 8.230 nan 0.000 0.431 64 F N 2.361 122.541 119.950 0.384 0.000 2.411 64 F HA 0.250 4.777 4.527 0.000 0.000 0.355 64 F C 0.127 176.056 175.800 0.216 0.000 1.117 64 F CA -0.476 57.764 58.000 0.399 0.000 1.139 64 F CB 0.679 39.832 39.000 0.255 0.000 1.120 64 F HN 0.387 nan 8.300 nan 0.000 0.493 65 D N 5.341 125.447 120.400 -0.491 0.000 2.359 65 D HA 0.280 4.920 4.640 0.000 0.000 0.230 65 D C 0.764 176.548 176.300 -0.861 0.000 1.118 65 D CA 0.134 53.846 54.000 -0.480 0.000 0.844 65 D CB 1.958 42.610 40.800 -0.247 0.000 1.059 65 D HN 0.778 nan 8.370 nan 0.000 0.493 66 A N 3.019 125.394 122.820 -0.741 0.000 1.940 66 A HA -0.132 4.188 4.320 0.000 0.000 0.219 66 A C 1.781 178.944 177.584 -0.701 0.000 1.176 66 A CA 1.172 52.614 52.037 -0.992 0.000 0.631 66 A CB 0.011 18.302 19.000 -1.182 0.000 0.814 66 A HN 0.506 nan 8.150 nan 0.000 0.446 67 S N -0.131 115.321 115.700 -0.415 0.000 2.679 67 S HA 0.130 4.600 4.470 0.000 0.000 0.233 67 S C -0.009 174.505 174.600 -0.145 0.000 0.951 67 S CA 0.118 58.184 58.200 -0.222 0.000 0.973 67 S CB -0.031 63.079 63.200 -0.149 0.000 0.778 67 S HN 0.517 nan 8.310 nan 0.000 0.477 68 D N 0.814 121.108 120.400 -0.175 0.000 2.441 68 D HA 0.131 4.771 4.640 0.000 0.000 0.210 68 D C 0.371 176.651 176.300 -0.032 0.000 1.102 68 D CA 0.222 54.165 54.000 -0.094 0.000 0.840 68 D CB 0.567 41.305 40.800 -0.104 0.000 0.990 68 D HN 0.242 nan 8.370 nan 0.000 0.505 69 S N -0.065 115.625 115.700 -0.016 0.000 2.462 69 S HA 0.290 4.760 4.470 0.000 0.000 0.294 69 S C 1.342 176.031 174.600 0.149 0.000 1.144 69 S CA -0.410 57.862 58.200 0.121 0.000 1.088 69 S CB 1.220 64.586 63.200 0.277 0.000 1.009 69 S HN 0.054 nan 8.310 nan 0.000 0.484 70 S N 3.314 119.094 115.700 0.133 0.000 2.461 70 S HA -0.051 4.419 4.470 0.000 0.000 0.228 70 S C 1.428 176.121 174.600 0.155 0.000 1.005 70 S CA 0.837 59.111 58.200 0.122 0.000 0.942 70 S CB -0.437 62.815 63.200 0.086 0.000 0.776 70 S HN 0.766 nan 8.310 nan 0.000 0.514 71 S N -0.265 115.545 115.700 0.184 0.000 2.548 71 S HA 0.202 4.673 4.470 0.000 0.000 0.215 71 S C 0.335 175.071 174.600 0.227 0.000 0.976 71 S CA -0.676 57.628 58.200 0.174 0.000 0.908 71 S CB -0.860 62.430 63.200 0.150 0.000 0.781 71 S HN 0.612 nan 8.310 nan 0.000 0.519 72 Y N 3.359 123.768 120.300 0.182 0.000 2.811 72 Y HA 0.125 4.676 4.550 0.000 0.000 0.334 72 Y C 0.065 176.065 175.900 0.167 0.000 1.247 72 Y CA 0.442 58.678 58.100 0.227 0.000 1.526 72 Y CB 0.323 38.926 38.460 0.238 0.000 1.284 72 Y HN 0.024 nan 8.280 nan 0.000 0.586 73 K N 6.279 126.341 120.400 -0.564 0.000 2.675 73 K HA 0.074 4.394 4.320 0.000 0.000 0.224 73 K C -1.177 175.055 176.600 -0.613 0.000 1.003 73 K CA -0.695 55.339 56.287 -0.421 0.000 1.034 73 K CB 0.640 33.048 32.500 -0.153 0.000 1.218 73 K HN 0.833 nan 8.250 nan 0.000 0.507 74 H N 1.822 120.459 119.070 -0.722 0.000 3.119 74 H HA -0.128 4.429 4.556 0.000 0.000 0.334 74 H C 0.512 175.751 175.328 -0.148 0.000 1.042 74 H CA 1.283 57.164 56.048 -0.278 0.000 1.354 74 H CB 0.651 30.466 29.762 0.088 0.000 1.285 74 H HN 0.658 nan 8.280 nan 0.000 0.601 75 N N 2.096 120.484 118.700 -0.521 0.000 2.428 75 N HA 0.021 4.762 4.740 0.000 0.000 0.249 75 N C 1.244 176.475 175.510 -0.464 0.000 1.092 75 N CA 0.815 53.681 53.050 -0.306 0.000 0.833 75 N CB 0.556 38.936 38.487 -0.180 0.000 1.575 75 N HN 0.928 nan 8.380 nan 0.000 0.476 76 G N 0.779 109.254 108.800 -0.542 0.000 2.205 76 G HA2 -0.247 3.713 3.960 0.000 0.000 0.261 76 G HA3 -0.247 3.713 3.960 0.000 0.000 0.261 76 G C 0.072 174.939 174.900 -0.055 0.000 0.980 76 G CA 0.901 45.804 45.100 -0.329 0.000 0.632 76 G HN 0.441 nan 8.290 nan 0.000 0.533 77 T N 2.025 116.551 114.554 -0.046 0.000 2.928 77 T HA 0.399 4.749 4.350 0.000 0.000 0.305 77 T C 0.402 175.112 174.700 0.017 0.000 1.035 77 T CA 0.409 62.501 62.100 -0.014 0.000 1.145 77 T CB 0.985 69.835 68.868 -0.030 0.000 0.963 77 T HN 0.444 nan 8.240 nan 0.000 0.545 78 E N 1.463 121.672 120.200 0.016 0.000 2.266 78 E HA 0.507 4.857 4.350 0.000 0.000 0.277 78 E C -0.765 175.824 176.600 -0.018 0.000 1.018 78 E CA -0.795 55.619 56.400 0.023 0.000 0.840 78 E CB 1.441 31.154 29.700 0.022 0.000 1.082 78 E HN 0.224 nan 8.360 nan 0.000 0.395 79 L N 1.540 122.737 121.223 -0.043 0.000 2.431 79 L HA 0.404 4.744 4.340 0.000 0.000 0.266 79 L C -1.150 175.653 176.870 -0.112 0.000 0.978 79 L CA -0.137 54.655 54.840 -0.079 0.000 0.822 79 L CB 2.502 44.501 42.059 -0.099 0.000 1.310 79 L HN 0.384 nan 8.230 nan 0.000 0.409 80 T N 5.936 120.423 114.554 -0.113 0.000 2.815 80 T HA 0.582 4.932 4.350 0.000 0.000 0.289 80 T C -0.660 173.935 174.700 -0.175 0.000 1.000 80 T CA -0.232 61.784 62.100 -0.140 0.000 0.958 80 T CB 0.654 69.461 68.868 -0.101 0.000 0.944 80 T HN 0.423 nan 8.240 nan 0.000 0.442 81 L N 4.048 125.120 121.223 -0.252 0.000 2.287 81 L HA 0.558 4.899 4.340 0.000 0.000 0.287 81 L C 0.477 177.102 176.870 -0.409 0.000 1.022 81 L CA -0.766 53.858 54.840 -0.360 0.000 0.814 81 L CB 1.219 43.020 42.059 -0.431 0.000 1.217 81 L HN 0.337 nan 8.230 nan 0.000 0.420 82 R N 3.215 123.488 120.500 -0.379 0.000 2.265 82 R HA 0.482 4.822 4.340 0.000 0.000 0.328 82 R C -1.229 174.872 176.300 -0.332 0.000 0.969 82 R CA -0.587 55.356 56.100 -0.262 0.000 0.832 82 R CB 1.326 31.555 30.300 -0.120 0.000 1.139 82 R HN 0.372 nan 8.270 nan 0.000 0.457 83 Y N -0.305 120.038 120.300 0.071 0.000 2.545 83 Y HA 0.080 4.630 4.550 0.000 0.000 0.324 83 Y C 1.956 177.894 175.900 0.062 0.000 1.220 83 Y CA -0.582 57.569 58.100 0.085 0.000 1.290 83 Y CB 1.037 39.577 38.460 0.133 0.000 1.355 83 Y HN 0.606 nan 8.280 nan 0.000 0.516 84 S N -1.283 114.566 115.700 0.247 0.000 2.387 84 S HA -0.227 4.243 4.470 0.000 0.000 0.230 84 S C 1.505 176.175 174.600 0.118 0.000 1.035 84 S CA 1.870 60.155 58.200 0.142 0.000 1.014 84 S CB -1.322 61.951 63.200 0.123 0.000 0.836 84 S HN 0.851 nan 8.310 nan 0.000 0.466 85 T N -1.693 112.939 114.554 0.131 0.000 3.148 85 T HA 0.519 4.869 4.350 0.000 0.000 0.253 85 T C 1.177 175.924 174.700 0.078 0.000 1.134 85 T CA 0.357 62.493 62.100 0.060 0.000 1.051 85 T CB -0.596 68.253 68.868 -0.032 0.000 0.959 85 T HN 1.288 nan 8.240 nan 0.000 0.525 86 G N 0.344 109.226 108.800 0.137 0.000 2.384 86 G HA2 0.104 4.064 3.960 0.000 0.000 0.204 86 G HA3 0.104 4.064 3.960 0.000 0.000 0.204 86 G C -0.735 174.267 174.900 0.170 0.000 1.237 86 G CA -0.530 44.642 45.100 0.121 0.000 1.060 86 G HN 0.497 nan 8.290 nan 0.000 0.514 87 T N 0.497 115.126 114.554 0.125 0.000 2.829 87 T HA 0.726 5.076 4.350 0.000 0.000 0.280 87 T C 0.337 175.047 174.700 0.017 0.000 0.999 87 T CA 0.164 62.289 62.100 0.042 0.000 0.983 87 T CB 1.514 70.372 68.868 -0.018 0.000 0.968 87 T HN 1.805 nan 8.240 nan 0.000 0.446 88 V N 0.289 120.120 119.914 -0.138 0.000 3.019 88 V HA 1.034 5.154 4.120 0.000 0.000 0.317 88 V C -0.290 175.589 176.094 -0.359 0.000 1.094 88 V CA -0.916 61.167 62.300 -0.361 0.000 1.000 88 V CB 1.743 33.099 31.823 -0.778 0.000 1.060 88 V HN 1.065 nan 8.190 nan 0.000 0.443 89 S N 0.286 115.768 115.700 -0.362 0.000 2.625 89 S HA 1.052 5.522 4.470 0.000 0.000 0.271 89 S C -0.157 174.295 174.600 -0.248 0.000 1.161 89 S CA -0.026 58.015 58.200 -0.265 0.000 0.820 89 S CB 1.412 64.517 63.200 -0.159 0.000 1.137 89 S HN 2.493 nan 8.310 nan 0.000 0.470 90 G N 0.046 108.750 108.800 -0.160 0.000 2.452 90 G HA2 0.464 4.424 3.960 0.000 0.000 0.224 90 G HA3 0.464 4.424 3.960 0.000 0.000 0.224 90 G C -1.670 173.226 174.900 -0.005 0.000 1.208 90 G CA -0.209 44.834 45.100 -0.097 0.000 0.946 90 G HN 1.590 nan 8.290 nan 0.000 0.481 91 F N -0.618 119.273 119.950 -0.097 0.000 2.593 91 F HA 0.888 5.415 4.527 0.000 0.000 0.320 91 F C -0.418 175.286 175.800 -0.160 0.000 1.060 91 F CA -1.538 56.394 58.000 -0.114 0.000 0.940 91 F CB 1.325 40.267 39.000 -0.097 0.000 1.268 91 F HN 0.435 nan 8.300 nan 0.000 0.475 92 L N 1.970 123.160 121.223 -0.054 0.000 2.375 92 L HA 0.597 4.937 4.340 0.000 0.000 0.271 92 L C 0.008 176.736 176.870 -0.237 0.000 1.107 92 L CA -0.205 54.506 54.840 -0.216 0.000 0.806 92 L CB 1.585 43.552 42.059 -0.152 0.000 1.146 92 L HN 0.851 nan 8.230 nan 0.000 0.447 93 S N 0.532 115.933 115.700 -0.499 0.000 2.732 93 S HA 0.513 4.984 4.470 0.000 0.000 0.293 93 S C -1.355 172.945 174.600 -0.501 0.000 1.159 93 S CA -0.669 57.244 58.200 -0.479 0.000 0.847 93 S CB 2.300 65.262 63.200 -0.397 0.000 1.169 93 S HN 0.581 nan 8.310 nan 0.000 0.501 94 Q N 0.954 120.543 119.800 -0.352 0.000 2.289 94 Q HA 0.578 4.919 4.340 0.000 0.000 0.270 94 Q C -2.374 173.657 176.000 0.052 0.000 1.038 94 Q CA -0.441 55.288 55.803 -0.123 0.000 0.812 94 Q CB 1.751 30.419 28.738 -0.118 0.000 1.300 94 Q HN 0.636 nan 8.270 nan 0.000 0.427 95 D N 2.711 123.242 120.400 0.218 0.000 2.694 95 D HA 0.312 4.952 4.640 0.000 0.000 0.260 95 D C -0.923 175.469 176.300 0.153 0.000 1.250 95 D CA -0.488 53.664 54.000 0.254 0.000 0.763 95 D CB 1.667 42.742 40.800 0.459 0.000 1.311 95 D HN 0.674 nan 8.370 nan 0.000 0.420 96 I N 1.973 122.620 120.570 0.128 0.000 2.598 96 I HA 0.139 4.309 4.170 0.000 0.000 0.284 96 I C 0.213 176.349 176.117 0.033 0.000 1.140 96 I CA 0.369 61.714 61.300 0.074 0.000 1.420 96 I CB 0.303 38.350 38.000 0.079 0.000 1.387 96 I HN 0.170 nan 8.210 nan 0.000 0.553 97 I N 5.774 126.343 120.570 -0.001 0.000 2.436 97 I HA 0.235 4.405 4.170 0.000 0.000 0.289 97 I C 0.058 176.170 176.117 -0.008 0.000 1.010 97 I CA -0.549 60.726 61.300 -0.043 0.000 1.098 97 I CB 2.094 40.032 38.000 -0.103 0.000 1.266 97 I HN 0.532 nan 8.210 nan 0.000 0.434 98 T N 3.394 117.952 114.554 0.007 0.000 2.771 98 T HA 0.647 4.997 4.350 0.000 0.000 0.281 98 T C -0.526 174.195 174.700 0.036 0.000 0.982 98 T CA -0.656 61.457 62.100 0.022 0.000 0.978 98 T CB 1.427 70.313 68.868 0.030 0.000 0.930 98 T HN 0.216 nan 8.240 nan 0.000 0.447 99 V N 4.247 124.183 119.914 0.036 0.000 2.349 99 V HA 0.703 4.823 4.120 0.000 0.000 0.284 99 V C 1.277 177.381 176.094 0.016 0.000 1.014 99 V CA 0.244 62.575 62.300 0.053 0.000 0.826 99 V CB 0.134 31.996 31.823 0.066 0.000 1.009 99 V HN 1.490 nan 8.190 nan 0.000 0.431 100 G N 4.966 113.776 108.800 0.018 0.000 2.583 100 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 100 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 100 G C 1.017 175.924 174.900 0.013 0.000 1.203 100 G CA 0.458 45.561 45.100 0.005 0.000 0.987 100 G HN 1.393 nan 8.290 nan 0.000 0.554 101 G N -0.131 108.674 108.800 0.009 0.000 2.744 101 G HA2 0.393 4.353 3.960 0.000 0.000 0.211 101 G HA3 0.393 4.353 3.960 0.000 0.000 0.211 101 G C 0.837 175.742 174.900 0.009 0.000 1.143 101 G CA 0.738 45.845 45.100 0.011 0.000 0.788 101 G HN 0.730 nan 8.290 nan 0.000 0.534 102 I N 1.128 121.702 120.570 0.005 0.000 2.396 102 I HA 0.240 4.410 4.170 0.000 0.000 0.292 102 I C -0.285 175.834 176.117 0.005 0.000 0.999 102 I CA -0.083 61.217 61.300 -0.000 0.000 1.310 102 I CB 1.824 39.818 38.000 -0.010 0.000 1.404 102 I HN -0.190 nan 8.210 nan 0.000 0.496 103 T N 5.867 120.423 114.554 0.003 0.000 2.809 103 T HA 0.477 4.827 4.350 0.000 0.000 0.284 103 T C -0.770 173.931 174.700 0.001 0.000 0.992 103 T CA -0.373 61.732 62.100 0.008 0.000 0.957 103 T CB 1.777 70.654 68.868 0.015 0.000 0.942 103 T HN 0.319 nan 8.240 nan 0.000 0.439 104 V N 3.322 123.236 119.914 0.001 0.000 2.962 104 V HA 0.663 4.784 4.120 0.000 0.000 0.313 104 V C -0.499 175.601 176.094 0.010 0.000 1.099 104 V CA -0.513 61.785 62.300 -0.002 0.000 0.971 104 V CB 2.609 34.423 31.823 -0.015 0.000 1.028 104 V HN 0.895 nan 8.190 nan 0.000 0.430 105 T N 4.878 119.440 114.554 0.014 0.000 2.728 105 T HA 0.516 4.866 4.350 0.000 0.000 0.296 105 T C -0.643 174.075 174.700 0.030 0.000 0.940 105 T CA 0.061 62.177 62.100 0.027 0.000 1.013 105 T CB 0.889 69.771 68.868 0.023 0.000 0.912 105 T HN 0.694 nan 8.240 nan 0.000 0.484 106 Q N 2.846 122.678 119.800 0.054 0.000 2.347 106 Q HA 0.468 4.808 4.340 0.000 0.000 0.271 106 Q C -1.035 175.030 176.000 0.107 0.000 1.064 106 Q CA -0.671 55.173 55.803 0.068 0.000 0.800 106 Q CB 1.421 30.195 28.738 0.060 0.000 1.304 106 Q HN 0.459 nan 8.270 nan 0.000 0.438 107 M N 5.339 124.972 119.600 0.055 0.000 2.135 107 M HA 0.295 4.775 4.480 0.000 0.000 0.345 107 M C -1.156 175.164 176.300 0.034 0.000 1.340 107 M CA -0.186 55.111 55.300 -0.005 0.000 1.162 107 M CB -0.655 31.920 32.600 -0.041 0.000 1.570 107 M HN 0.650 nan 8.290 nan 0.000 0.454 108 F N 0.904 120.790 119.950 -0.106 0.000 2.557 108 F HA 0.917 5.445 4.527 0.000 0.000 0.336 108 F C 0.315 176.039 175.800 -0.126 0.000 1.058 108 F CA -1.341 56.587 58.000 -0.120 0.000 0.988 108 F CB 0.665 39.546 39.000 -0.198 0.000 1.275 108 F HN 0.447 nan 8.300 nan 0.000 0.488 109 G N 0.659 109.463 108.800 0.007 0.000 2.332 109 G HA2 0.392 4.352 3.960 0.000 0.000 0.310 109 G HA3 0.392 4.352 3.960 0.000 0.000 0.310 109 G C -1.225 173.600 174.900 -0.124 0.000 1.123 109 G CA -0.666 44.338 45.100 -0.160 0.000 0.873 109 G HN 0.731 nan 8.290 nan 0.000 0.460 110 E N 1.687 121.599 120.200 -0.480 0.000 2.044 110 E HA 0.211 4.561 4.350 0.000 0.000 0.282 110 E C -0.203 176.119 176.600 -0.463 0.000 1.031 110 E CA -0.355 55.789 56.400 -0.427 0.000 0.824 110 E CB 1.662 30.910 29.700 -0.753 0.000 1.076 110 E HN 0.188 nan 8.360 nan 0.000 0.395 111 V N 3.388 123.166 119.914 -0.226 0.000 2.555 111 V HA 0.007 4.128 4.120 0.000 0.000 0.286 111 V C 1.332 177.292 176.094 -0.225 0.000 1.044 111 V CA 0.423 62.535 62.300 -0.314 0.000 1.026 111 V CB 1.107 32.632 31.823 -0.497 0.000 0.981 111 V HN 0.815 nan 8.190 nan 0.000 0.480 112 T N 0.377 114.806 114.554 -0.209 0.000 3.040 112 T HA 0.343 4.693 4.350 0.000 0.000 0.266 112 T C 0.197 174.740 174.700 -0.262 0.000 1.005 112 T CA -0.219 61.819 62.100 -0.102 0.000 0.906 112 T CB 0.024 68.934 68.868 0.070 0.000 1.082 112 T HN 0.675 nan 8.240 nan 0.000 0.531 113 E N 1.140 121.052 120.200 -0.480 0.000 2.302 113 E HA 0.465 4.816 4.350 0.000 0.000 0.263 113 E C -1.452 174.651 176.600 -0.828 0.000 0.897 113 E CA -0.319 55.509 56.400 -0.952 0.000 0.809 113 E CB 2.040 31.414 29.700 -0.543 0.000 1.270 113 E HN 0.306 nan 8.360 nan 0.000 0.410 114 M N 3.629 122.673 119.600 -0.926 0.000 2.022 114 M HA 0.331 4.811 4.480 0.000 0.000 0.298 114 M C -2.653 173.675 176.300 0.047 0.000 0.909 114 M CA -2.008 53.047 55.300 -0.409 0.000 0.914 114 M CB 1.575 33.969 32.600 -0.342 0.000 1.486 114 M HN 0.055 nan 8.290 nan 0.000 0.415 115 P HA 0.034 nan 4.420 nan 0.000 0.265 115 P C 0.322 177.825 177.300 0.338 0.000 1.193 115 P CA 0.222 63.517 63.100 0.326 0.000 0.765 115 P CB 0.792 32.643 31.700 0.251 0.000 0.823 116 A N 4.737 127.702 122.820 0.241 0.000 1.908 116 A HA -0.132 4.188 4.320 0.000 0.000 0.218 116 A C 1.078 178.712 177.584 0.083 0.000 1.181 116 A CA 1.166 53.297 52.037 0.157 0.000 0.627 116 A CB -0.822 18.229 19.000 0.086 0.000 0.818 116 A HN 0.578 nan 8.150 nan 0.000 0.445 117 L N 1.109 122.363 121.223 0.052 0.000 2.261 117 L HA 0.261 4.601 4.340 0.000 0.000 0.289 117 L C -1.778 175.056 176.870 -0.059 0.000 1.059 117 L CA -1.510 53.314 54.840 -0.027 0.000 0.816 117 L CB 1.720 43.772 42.059 -0.011 0.000 1.191 117 L HN 0.154 nan 8.230 nan 0.000 0.431 118 P HA 0.068 nan 4.420 nan 0.000 0.264 118 P C 0.925 178.004 177.300 -0.368 0.000 1.259 118 P CA 0.258 63.130 63.100 -0.380 0.000 0.841 118 P CB 0.336 31.735 31.700 -0.502 0.000 1.232 119 F N -0.485 119.489 119.950 0.040 0.000 2.661 119 F HA 0.102 4.630 4.527 0.001 0.000 0.298 119 F C 2.231 178.123 175.800 0.152 0.000 1.137 119 F CA 0.767 58.804 58.000 0.061 0.000 1.454 119 F CB -0.677 38.388 39.000 0.108 0.000 1.103 119 F HN -0.194 nan 8.300 nan 0.000 0.577 120 M N -0.430 119.265 119.600 0.158 0.000 2.630 120 M HA -0.003 4.478 4.480 0.000 0.000 0.254 120 M C 1.656 177.907 176.300 -0.081 0.000 1.092 120 M CA 1.114 56.407 55.300 -0.011 0.000 1.087 120 M CB -0.875 31.657 32.600 -0.114 0.000 1.453 120 M HN 0.229 nan 8.290 nan 0.000 0.509 121 L N -0.855 120.338 121.223 -0.050 0.000 2.529 121 L HA 0.227 4.568 4.340 0.000 0.000 0.223 121 L C 1.022 177.843 176.870 -0.081 0.000 1.113 121 L CA -0.392 54.399 54.840 -0.082 0.000 0.861 121 L CB -0.371 41.611 42.059 -0.128 0.000 1.012 121 L HN 0.045 nan 8.230 nan 0.000 0.461 122 A N 0.301 123.061 122.820 -0.100 0.000 2.366 122 A HA 0.217 4.537 4.320 0.000 0.000 0.272 122 A C 0.944 178.316 177.584 -0.352 0.000 1.135 122 A CA -0.362 51.409 52.037 -0.442 0.000 0.804 122 A CB 0.444 18.776 19.000 -1.114 0.000 1.064 122 A HN 0.117 nan 8.150 nan 0.000 0.499 123 E N 1.315 121.242 120.200 -0.456 0.000 2.435 123 E HA 0.035 4.385 4.350 0.000 0.000 0.195 123 E C -0.078 176.120 176.600 -0.671 0.000 1.029 123 E CA 0.445 56.559 56.400 -0.476 0.000 0.865 123 E CB -0.148 29.287 29.700 -0.442 0.000 0.833 123 E HN 0.719 nan 8.360 nan 0.000 0.510 124 F N -0.914 118.625 119.950 -0.686 0.000 2.518 124 F HA 0.463 4.990 4.527 0.000 0.000 0.338 124 F C 0.954 176.418 175.800 -0.560 0.000 1.065 124 F CA -1.069 56.457 58.000 -0.791 0.000 1.012 124 F CB 0.720 39.278 39.000 -0.736 0.000 1.297 124 F HN -0.383 nan 8.300 nan 0.000 0.489 125 D N -0.112 120.123 120.400 -0.275 0.000 2.414 125 D HA 0.263 4.904 4.640 0.000 0.000 0.237 125 D C 0.807 176.889 176.300 -0.363 0.000 0.975 125 D CA 1.048 54.835 54.000 -0.355 0.000 0.917 125 D CB 0.356 41.150 40.800 -0.011 0.000 1.061 125 D HN 0.736 nan 8.370 nan 0.000 0.480 126 G N -0.191 108.366 108.800 -0.404 0.000 3.021 126 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 126 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 126 G C -1.597 172.676 174.900 -1.044 0.000 1.291 126 G CA -0.304 44.127 45.100 -1.115 0.000 0.834 126 G HN -0.028 nan 8.290 nan 0.000 0.564 127 V N 0.023 119.068 119.914 -1.448 0.000 2.638 127 V HA 0.533 4.653 4.120 0.000 0.000 0.306 127 V C -0.625 175.077 176.094 -0.654 0.000 1.052 127 V CA -0.635 61.103 62.300 -0.937 0.000 0.885 127 V CB 1.725 33.115 31.823 -0.722 0.000 0.999 127 V HN 0.517 nan 8.190 nan 0.000 0.424 128 V N 3.916 123.504 119.914 -0.543 0.000 2.313 128 V HA 0.573 4.693 4.120 0.000 0.000 0.278 128 V C 0.861 176.860 176.094 -0.158 0.000 1.017 128 V CA -0.357 61.737 62.300 -0.343 0.000 0.823 128 V CB 1.456 33.027 31.823 -0.419 0.000 1.010 128 V HN 0.973 nan 8.190 nan 0.000 0.443 129 G N 4.982 113.750 108.800 -0.054 0.000 2.403 129 G HA2 0.429 4.390 3.960 0.000 0.000 0.259 129 G HA3 0.429 4.390 3.960 0.000 0.000 0.259 129 G C 0.410 175.312 174.900 0.004 0.000 1.244 129 G CA -0.429 44.681 45.100 0.016 0.000 0.849 129 G HN 0.542 nan 8.290 nan 0.000 0.532 130 M N 2.651 122.235 119.600 -0.025 0.000 2.484 130 M HA 0.212 4.692 4.480 0.000 0.000 0.307 130 M C 1.172 177.541 176.300 0.115 0.000 1.149 130 M CA -0.585 54.634 55.300 -0.135 0.000 0.972 130 M CB 0.384 32.692 32.600 -0.487 0.000 1.400 130 M HN 0.541 nan 8.290 nan 0.000 0.508 131 G N 0.164 109.082 108.800 0.196 0.000 2.510 131 G HA2 0.534 4.494 3.960 0.000 0.000 0.280 131 G HA3 0.534 4.494 3.960 0.000 0.000 0.280 131 G C -0.714 174.251 174.900 0.109 0.000 1.386 131 G CA -0.446 44.832 45.100 0.297 0.000 1.047 131 G HN 0.118 nan 8.290 nan 0.000 0.527 132 F N -1.086 118.867 119.950 0.005 0.000 2.370 132 F HA 0.345 4.873 4.527 0.000 0.000 0.319 132 F C 1.653 177.460 175.800 0.012 0.000 1.129 132 F CA -0.644 57.343 58.000 -0.023 0.000 1.109 132 F CB 1.437 40.352 39.000 -0.142 0.000 1.262 132 F HN 0.282 nan 8.300 nan 0.000 0.534 133 I N 0.675 121.369 120.570 0.206 0.000 2.567 133 I HA -0.238 3.933 4.170 0.000 0.000 0.257 133 I C 1.582 177.758 176.117 0.098 0.000 1.184 133 I CA 1.309 62.683 61.300 0.123 0.000 1.451 133 I CB -0.090 37.967 38.000 0.094 0.000 1.089 133 I HN 0.679 nan 8.210 nan 0.000 0.441 134 E N 0.357 120.620 120.200 0.106 0.000 2.333 134 E HA -0.217 4.133 4.350 0.000 0.000 0.198 134 E C 1.681 178.304 176.600 0.038 0.000 1.007 134 E CA 0.876 57.300 56.400 0.039 0.000 0.845 134 E CB 0.069 29.754 29.700 -0.025 0.000 0.766 134 E HN 0.526 nan 8.360 nan 0.000 0.507 135 Q N -0.918 118.928 119.800 0.077 0.000 2.281 135 Q HA 0.300 4.640 4.340 0.000 0.000 0.215 135 Q C 0.112 176.151 176.000 0.066 0.000 0.867 135 Q CA 0.163 56.008 55.803 0.070 0.000 0.940 135 Q CB 0.728 29.529 28.738 0.105 0.000 1.111 135 Q HN 0.157 nan 8.270 nan 0.000 0.513 136 A N 1.774 124.636 122.820 0.069 0.000 2.511 136 A HA 0.240 4.560 4.320 0.000 0.000 0.242 136 A C 0.211 177.811 177.584 0.028 0.000 1.069 136 A CA -0.115 51.956 52.037 0.057 0.000 0.763 136 A CB 0.129 19.164 19.000 0.058 0.000 1.001 136 A HN 0.113 nan 8.150 nan 0.000 0.498 137 I N 1.764 122.342 120.570 0.014 0.000 2.428 137 I HA 0.364 4.534 4.170 0.000 0.000 0.289 137 I C 1.538 177.648 176.117 -0.012 0.000 1.019 137 I CA 1.374 62.666 61.300 -0.013 0.000 1.351 137 I CB 0.219 38.193 38.000 -0.043 0.000 1.412 137 I HN 1.125 nan 8.210 nan 0.000 0.513 138 G N 5.633 114.423 108.800 -0.017 0.000 2.175 138 G HA2 -0.378 3.582 3.960 0.000 0.000 0.265 138 G HA3 -0.378 3.582 3.960 0.000 0.000 0.265 138 G C 1.050 175.946 174.900 -0.007 0.000 0.979 138 G CA 0.785 45.875 45.100 -0.016 0.000 0.663 138 G HN 0.857 nan 8.290 nan 0.000 0.533 139 R N -2.231 118.270 120.500 0.002 0.000 3.875 139 R HA -0.190 4.151 4.340 0.000 0.000 0.321 139 R C 0.565 176.873 176.300 0.014 0.000 1.196 139 R CA 0.711 56.817 56.100 0.011 0.000 0.868 139 R CB -2.081 28.223 30.300 0.006 0.000 1.333 139 R HN 0.822 nan 8.270 nan 0.000 0.522 140 V N 1.563 121.485 119.914 0.013 0.000 2.694 140 V HA -0.015 4.106 4.120 0.000 0.000 0.306 140 V C 1.157 177.269 176.094 0.030 0.000 1.054 140 V CA 0.959 63.268 62.300 0.015 0.000 1.161 140 V CB 1.340 33.172 31.823 0.014 0.000 0.916 140 V HN 0.224 nan 8.190 nan 0.000 0.490 141 T N 8.343 122.914 114.554 0.028 0.000 2.853 141 T HA 0.166 4.516 4.350 0.000 0.000 0.298 141 T C -2.181 172.547 174.700 0.047 0.000 0.978 141 T CA -0.416 61.707 62.100 0.037 0.000 1.152 141 T CB 0.625 69.509 68.868 0.027 0.000 0.914 141 T HN 0.532 nan 8.240 nan 0.000 0.539 142 P HA 0.186 nan 4.420 nan 0.000 0.269 142 P C 1.150 178.493 177.300 0.073 0.000 1.215 142 P CA -0.419 62.725 63.100 0.073 0.000 0.780 142 P CB 0.563 32.317 31.700 0.090 0.000 0.898 143 I N 1.342 121.954 120.570 0.070 0.000 2.335 143 I HA -0.256 3.914 4.170 0.000 0.000 0.251 143 I C 1.546 177.707 176.117 0.074 0.000 1.129 143 I CA 1.517 62.851 61.300 0.057 0.000 1.402 143 I CB -0.118 37.910 38.000 0.047 0.000 1.069 143 I HN 0.237 nan 8.210 nan 0.000 0.424 144 F N 1.601 121.527 119.950 -0.042 0.000 2.293 144 F HA -0.136 4.392 4.527 0.000 0.000 0.297 144 F C 1.820 177.624 175.800 0.006 0.000 1.089 144 F CA 1.363 59.343 58.000 -0.034 0.000 1.377 144 F CB -0.196 38.767 39.000 -0.062 0.000 1.051 144 F HN 0.103 nan 8.300 nan 0.000 0.511 145 D N -0.071 120.395 120.400 0.110 0.000 2.178 145 D HA -0.174 4.467 4.640 0.000 0.000 0.201 145 D C 1.829 178.105 176.300 -0.038 0.000 0.980 145 D CA 1.091 55.114 54.000 0.038 0.000 0.842 145 D CB -0.285 40.553 40.800 0.064 0.000 0.948 145 D HN 0.202 nan 8.370 nan 0.000 0.472 146 N N -0.082 118.594 118.700 -0.040 0.000 2.300 146 N HA 0.031 4.771 4.740 0.000 0.000 0.179 146 N C 1.855 177.304 175.510 -0.103 0.000 1.016 146 N CA 0.248 53.268 53.050 -0.050 0.000 0.876 146 N CB 0.002 38.476 38.487 -0.022 0.000 0.979 146 N HN 0.248 nan 8.380 nan 0.000 0.432 147 I N 0.862 121.326 120.570 -0.177 0.000 2.286 147 I HA -0.192 3.979 4.170 0.000 0.000 0.248 147 I C 1.901 177.848 176.117 -0.283 0.000 1.115 147 I CA 0.778 61.932 61.300 -0.244 0.000 1.392 147 I CB -0.125 37.658 38.000 -0.361 0.000 1.065 147 I HN 0.061 nan 8.210 nan 0.000 0.418 148 I N 0.188 120.549 120.570 -0.349 0.000 2.226 148 I HA -0.285 3.885 4.170 0.000 0.000 0.245 148 I C 2.549 178.596 176.117 -0.117 0.000 1.100 148 I CA 1.286 62.443 61.300 -0.238 0.000 1.374 148 I CB -0.311 37.587 38.000 -0.170 0.000 1.057 148 I HN 0.150 nan 8.210 nan 0.000 0.413 149 S N 0.179 115.826 115.700 -0.089 0.000 2.419 149 S HA -0.220 4.250 4.470 0.000 0.000 0.235 149 S C 1.803 176.375 174.600 -0.046 0.000 1.019 149 S CA 1.121 59.291 58.200 -0.050 0.000 0.982 149 S CB -0.270 62.909 63.200 -0.035 0.000 0.789 149 S HN 0.508 nan 8.310 nan 0.000 0.490 150 Q N 0.127 119.890 119.800 -0.061 0.000 2.436 150 Q HA 0.080 4.420 4.340 0.000 0.000 0.209 150 Q C 1.414 177.391 176.000 -0.039 0.000 0.965 150 Q CA 0.414 56.189 55.803 -0.045 0.000 0.910 150 Q CB -0.246 28.462 28.738 -0.050 0.000 0.980 150 Q HN 0.631 nan 8.270 nan 0.000 0.491 151 G N 1.261 110.033 108.800 -0.047 0.000 2.283 151 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 151 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 151 G C 0.764 175.647 174.900 -0.028 0.000 1.029 151 G CA 0.593 45.673 45.100 -0.033 0.000 0.840 151 G HN 0.424 nan 8.290 nan 0.000 0.505 152 V N -2.884 117.007 119.914 -0.038 0.000 2.949 152 V HA 0.475 4.595 4.120 0.000 0.000 0.245 152 V C 1.645 177.728 176.094 -0.017 0.000 1.086 152 V CA 0.615 62.900 62.300 -0.025 0.000 1.097 152 V CB -0.222 31.584 31.823 -0.028 0.000 0.762 152 V HN 0.354 nan 8.190 nan 0.000 0.470 153 L N 1.905 123.110 121.223 -0.029 0.000 2.490 153 L HA 0.133 4.474 4.340 0.000 0.000 0.274 153 L C 1.884 178.764 176.870 0.018 0.000 1.201 153 L CA 0.459 55.297 54.840 -0.002 0.000 0.869 153 L CB 0.283 42.335 42.059 -0.011 0.000 1.123 153 L HN 0.278 nan 8.230 nan 0.000 0.484 154 K N 1.645 122.065 120.400 0.035 0.000 2.063 154 K HA -0.088 4.232 4.320 0.000 0.000 0.208 154 K C 0.130 176.755 176.600 0.042 0.000 1.048 154 K CA 1.275 57.584 56.287 0.037 0.000 0.928 154 K CB 0.372 32.898 32.500 0.044 0.000 0.713 154 K HN 0.549 nan 8.250 nan 0.000 0.442 155 E N 0.449 120.687 120.200 0.062 0.000 2.356 155 E HA 0.104 4.454 4.350 0.000 0.000 0.275 155 E C -1.472 175.201 176.600 0.122 0.000 0.904 155 E CA -0.566 55.875 56.400 0.069 0.000 0.757 155 E CB 1.766 31.499 29.700 0.055 0.000 1.232 155 E HN 0.077 nan 8.360 nan 0.000 0.442 156 D N 1.485 121.965 120.400 0.132 0.000 2.885 156 D HA 0.103 4.743 4.640 0.000 0.000 0.234 156 D C 0.315 176.826 176.300 0.352 0.000 1.129 156 D CA 0.346 54.494 54.000 0.246 0.000 0.991 156 D CB -0.248 40.669 40.800 0.195 0.000 1.137 156 D HN 0.182 nan 8.370 nan 0.000 0.459 157 V N -1.811 118.290 119.914 0.311 0.000 3.113 157 V HA 0.886 5.006 4.120 0.000 0.000 0.316 157 V C -0.568 175.687 176.094 0.268 0.000 1.125 157 V CA -1.092 61.290 62.300 0.137 0.000 1.026 157 V CB 2.039 33.850 31.823 -0.020 0.000 1.080 157 V HN 0.020 nan 8.190 nan 0.000 0.444 158 F N -0.855 119.063 119.950 -0.052 0.000 2.643 158 F HA 0.921 5.448 4.527 0.000 0.000 0.314 158 F C -0.359 175.452 175.800 0.019 0.000 1.096 158 F CA -0.861 57.104 58.000 -0.058 0.000 0.953 158 F CB 1.506 40.352 39.000 -0.256 0.000 1.345 158 F HN 0.630 nan 8.300 nan 0.000 0.468 159 S N 0.604 116.427 115.700 0.206 0.000 2.548 159 S HA 0.773 5.243 4.470 0.000 0.000 0.286 159 S C -1.909 172.665 174.600 -0.043 0.000 1.098 159 S CA -0.498 57.785 58.200 0.137 0.000 0.930 159 S CB 1.147 64.510 63.200 0.272 0.000 1.070 159 S HN 0.492 nan 8.310 nan 0.000 0.480 160 F N 2.960 122.709 119.950 -0.334 0.000 2.477 160 F HA 0.454 4.981 4.527 0.000 0.000 0.335 160 F C -0.696 174.680 175.800 -0.707 0.000 1.130 160 F CA -0.664 57.077 58.000 -0.433 0.000 0.948 160 F CB 1.354 40.110 39.000 -0.407 0.000 1.154 160 F HN 0.567 nan 8.300 nan 0.000 0.439 161 Y N 4.411 124.453 120.300 -0.429 0.000 2.352 161 Y HA 0.564 5.114 4.550 0.001 0.000 0.339 161 Y C -1.879 174.017 175.900 -0.007 0.000 0.992 161 Y CA -1.382 56.583 58.100 -0.226 0.000 1.100 161 Y CB 0.716 39.146 38.460 -0.051 0.000 1.192 161 Y HN 0.415 nan 8.280 nan 0.000 0.458 162 Y N 5.170 125.057 120.300 -0.688 0.000 2.326 162 Y HA 0.294 4.844 4.550 0.000 0.000 0.331 162 Y C 0.110 175.524 175.900 -0.810 0.000 0.962 162 Y CA -1.596 56.078 58.100 -0.709 0.000 1.167 162 Y CB 1.055 39.071 38.460 -0.740 0.000 1.148 162 Y HN 0.678 nan 8.280 nan 0.000 0.463 163 N N 2.449 120.857 118.700 -0.487 0.000 2.408 163 N HA 0.338 5.078 4.740 0.000 0.000 0.260 163 N C -0.694 174.848 175.510 0.053 0.000 1.242 163 N CA -0.448 52.461 53.050 -0.235 0.000 0.959 163 N CB 0.766 39.227 38.487 -0.044 0.000 1.201 163 N HN 0.554 nan 8.380 nan 0.000 0.511 164 R N 0.725 121.266 120.500 0.069 0.000 2.338 164 R HA 0.290 4.631 4.340 0.000 0.000 0.317 164 R C -0.425 175.910 176.300 0.058 0.000 0.968 164 R CA -0.874 55.275 56.100 0.082 0.000 0.849 164 R CB 0.892 31.233 30.300 0.067 0.000 1.128 164 R HN 0.636 nan 8.270 nan 0.000 0.448 172 L N 3.263 124.558 121.223 0.120 0.000 2.462 172 L HA 0.748 5.088 4.340 0.000 0.000 0.272 172 L C 1.335 178.274 176.870 0.116 0.000 1.166 172 L CA 1.069 55.987 54.840 0.131 0.000 0.880 172 L CB 0.596 42.776 42.059 0.202 0.000 1.142 172 L HN 0.270 nan 8.230 nan 0.000 0.473 173 G N 3.247 112.083 108.800 0.061 0.000 2.408 173 G HA2 0.407 4.368 3.960 0.000 0.000 0.215 173 G HA3 0.407 4.368 3.960 0.000 0.000 0.215 173 G C 0.496 175.440 174.900 0.073 0.000 1.156 173 G CA 0.547 45.658 45.100 0.019 0.000 0.793 173 G HN 1.118 nan 8.290 nan 0.000 0.535 174 G N -1.896 106.962 108.800 0.097 0.000 2.506 174 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 174 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 174 G C -2.028 172.960 174.900 0.147 0.000 1.425 174 G CA -0.400 44.773 45.100 0.122 0.000 0.788 174 G HN 0.383 nan 8.290 nan 0.000 0.490 175 Q N -0.460 119.424 119.800 0.140 0.000 2.327 175 Q HA 0.562 4.903 4.340 0.000 0.000 0.265 175 Q C -1.712 174.213 176.000 -0.124 0.000 0.993 175 Q CA -0.699 55.138 55.803 0.057 0.000 0.885 175 Q CB 2.181 31.011 28.738 0.155 0.000 1.379 175 Q HN 0.571 nan 8.270 nan 0.000 0.408 176 I N 3.139 123.528 120.570 -0.301 0.000 2.412 176 I HA 0.468 4.638 4.170 0.000 0.000 0.296 176 I C -0.562 175.403 176.117 -0.255 0.000 0.987 176 I CA -1.091 59.886 61.300 -0.538 0.000 1.180 176 I CB 1.949 39.376 38.000 -0.955 0.000 1.340 176 I HN 0.350 nan 8.210 nan 0.000 0.455 177 V N 7.056 126.896 119.914 -0.123 0.000 2.417 177 V HA 0.391 4.512 4.120 0.000 0.000 0.291 177 V C -0.005 176.126 176.094 0.063 0.000 1.024 177 V CA -0.612 61.699 62.300 0.018 0.000 0.861 177 V CB 1.767 33.677 31.823 0.147 0.000 0.985 177 V HN 0.458 nan 8.190 nan 0.000 0.436 178 L N 4.598 125.865 121.223 0.073 0.000 2.272 178 L HA 0.665 5.005 4.340 0.000 0.000 0.289 178 L C 1.182 178.165 176.870 0.187 0.000 1.032 178 L CA 0.289 55.247 54.840 0.196 0.000 0.810 178 L CB 1.083 43.233 42.059 0.151 0.000 1.205 178 L HN 0.967 nan 8.230 nan 0.000 0.422 179 G N 2.272 111.225 108.800 0.255 0.000 2.195 179 G HA2 -0.093 3.868 3.960 0.000 0.000 0.224 179 G HA3 -0.093 3.868 3.960 0.000 0.000 0.224 179 G C 0.227 175.211 174.900 0.140 0.000 0.990 179 G CA -0.196 45.009 45.100 0.175 0.000 0.639 179 G HN 1.133 nan 8.290 nan 0.000 0.514 180 G N -1.437 107.453 108.800 0.150 0.000 2.435 180 G HA2 0.698 4.659 3.960 0.000 0.000 0.296 180 G HA3 0.698 4.659 3.960 0.000 0.000 0.296 180 G C -1.047 173.965 174.900 0.186 0.000 1.240 180 G CA 0.734 45.916 45.100 0.137 0.000 0.872 180 G HN 1.144 nan 8.290 nan 0.000 0.480 181 S N -0.361 115.486 115.700 0.245 0.000 2.599 181 S HA 0.602 5.073 4.470 0.000 0.000 0.287 181 S C -1.719 173.095 174.600 0.355 0.000 1.105 181 S CA -0.542 57.904 58.200 0.410 0.000 0.899 181 S CB 2.073 65.580 63.200 0.512 0.000 1.100 181 S HN 0.629 nan 8.310 nan 0.000 0.482 182 D N 2.341 122.964 120.400 0.372 0.000 2.396 182 D HA 0.312 4.952 4.640 0.000 0.000 0.225 182 D C -1.540 174.688 176.300 -0.120 0.000 1.121 182 D CA -2.209 51.884 54.000 0.155 0.000 0.853 182 D CB 1.344 42.281 40.800 0.228 0.000 1.043 182 D HN 0.086 nan 8.370 nan 0.000 0.500 183 P HA -0.123 nan 4.420 nan 0.000 0.225 183 P C 1.021 177.877 177.300 -0.739 0.000 1.148 183 P CA 0.572 63.175 63.100 -0.828 0.000 0.779 183 P CB 0.542 31.979 31.700 -0.440 0.000 0.780 184 Q N -1.018 118.482 119.800 -0.500 0.000 2.436 184 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 184 Q C 1.056 176.649 176.000 -0.678 0.000 0.965 184 Q CA 1.074 56.553 55.803 -0.541 0.000 0.910 184 Q CB -0.325 28.094 28.738 -0.531 0.000 0.980 184 Q HN 0.566 nan 8.270 nan 0.000 0.491 185 H N -1.481 117.338 119.070 -0.420 0.000 2.784 185 H HA 0.146 4.702 4.556 0.000 0.000 0.273 185 H C -0.419 174.768 175.328 -0.234 0.000 1.112 185 H CA -0.070 55.725 56.048 -0.421 0.000 1.162 185 H CB 0.367 29.820 29.762 -0.514 0.000 1.586 185 H HN 0.152 nan 8.280 nan 0.000 0.548 186 Y N -0.558 119.550 120.300 -0.321 0.000 2.644 186 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 186 Y C -0.731 175.018 175.900 -0.252 0.000 1.119 186 Y CA -1.429 56.498 58.100 -0.288 0.000 1.060 186 Y CB 1.274 39.427 38.460 -0.511 0.000 1.294 186 Y HN -0.013 nan 8.280 nan 0.000 0.472 187 E N 1.015 121.204 120.200 -0.019 0.000 2.336 187 E HA 0.676 5.026 4.350 0.000 0.000 0.267 187 E C 0.178 176.789 176.600 0.018 0.000 0.906 187 E CA -0.900 55.454 56.400 -0.076 0.000 0.781 187 E CB 2.156 31.813 29.700 -0.071 0.000 1.261 187 E HN 1.476 nan 8.360 nan 0.000 0.436 188 G N 1.638 110.429 108.800 -0.014 0.000 2.562 188 G HA2 -0.249 3.711 3.960 0.000 0.000 0.250 188 G HA3 -0.249 3.711 3.960 0.000 0.000 0.250 188 G C -0.727 174.188 174.900 0.025 0.000 1.269 188 G CA -0.022 45.078 45.100 0.001 0.000 0.919 188 G HN 0.687 nan 8.290 nan 0.000 0.574 189 N N -0.620 118.075 118.700 -0.008 0.000 2.362 189 N HA 0.640 5.380 4.740 0.000 0.000 0.299 189 N C -0.530 174.910 175.510 -0.116 0.000 1.170 189 N CA -0.587 52.457 53.050 -0.011 0.000 0.825 189 N CB 1.114 39.644 38.487 0.073 0.000 1.299 189 N HN 0.298 nan 8.380 nan 0.000 0.502 190 F N 0.661 120.540 119.950 -0.117 0.000 2.518 190 F HA 0.040 4.567 4.527 0.000 0.000 0.359 190 F C 1.502 177.166 175.800 -0.226 0.000 1.118 190 F CA 0.206 58.014 58.000 -0.321 0.000 1.287 190 F CB 0.314 38.885 39.000 -0.716 0.000 1.132 190 F HN 0.263 nan 8.300 nan 0.000 0.587 191 H N 4.486 123.516 119.070 -0.066 0.000 2.597 191 H HA 0.244 4.800 4.556 0.000 0.000 0.303 191 H C -1.288 173.948 175.328 -0.154 0.000 1.057 191 H CA -0.758 55.279 56.048 -0.018 0.000 1.261 191 H CB 0.386 30.227 29.762 0.131 0.000 1.397 191 H HN 0.501 nan 8.280 nan 0.000 0.461 192 Y N 4.803 125.028 120.300 -0.125 0.000 2.310 192 Y HA 0.342 4.892 4.550 0.000 0.000 0.326 192 Y C 0.203 175.884 175.900 -0.366 0.000 1.151 192 Y CA -0.413 57.535 58.100 -0.253 0.000 1.195 192 Y CB 1.123 39.502 38.460 -0.136 0.000 1.210 192 Y HN 0.501 nan 8.280 nan 0.000 0.483 193 I N 2.487 122.954 120.570 -0.171 0.000 2.569 193 I HA 0.234 4.404 4.170 0.000 0.000 0.290 193 I C -0.750 175.313 176.117 -0.091 0.000 1.088 193 I CA -0.817 60.377 61.300 -0.176 0.000 1.047 193 I CB 1.988 39.841 38.000 -0.245 0.000 1.237 193 I HN 0.605 nan 8.210 nan 0.000 0.421 194 N N 4.512 123.181 118.700 -0.052 0.000 2.416 194 N HA 0.278 5.019 4.740 0.000 0.000 0.246 194 N C -0.832 174.660 175.510 -0.031 0.000 1.260 194 N CA -0.197 52.833 53.050 -0.033 0.000 0.897 194 N CB 0.600 39.072 38.487 -0.026 0.000 1.110 194 N HN 0.357 nan 8.380 nan 0.000 0.439 195 L N 2.671 123.882 121.223 -0.020 0.000 2.397 195 L HA 0.162 4.502 4.340 0.000 0.000 0.271 195 L C 1.377 178.215 176.870 -0.053 0.000 1.148 195 L CA -0.326 54.497 54.840 -0.028 0.000 0.825 195 L CB 0.626 42.651 42.059 -0.056 0.000 1.117 195 L HN 0.631 nan 8.230 nan 0.000 0.456 196 I N 1.528 122.068 120.570 -0.050 0.000 2.045 196 I HA -0.223 3.948 4.170 0.000 0.000 0.233 196 I C 1.089 177.159 176.117 -0.078 0.000 1.048 196 I CA 1.638 62.909 61.300 -0.049 0.000 1.313 196 I CB -0.166 37.813 38.000 -0.035 0.000 1.043 196 I HN 0.671 nan 8.210 nan 0.000 0.393 197 K N -0.292 120.041 120.400 -0.112 0.000 2.295 197 K HA 0.446 4.767 4.320 0.000 0.000 0.239 197 K C -0.304 176.139 176.600 -0.263 0.000 0.991 197 K CA -0.693 55.502 56.287 -0.152 0.000 0.845 197 K CB 1.582 34.003 32.500 -0.132 0.000 1.197 197 K HN -0.093 nan 8.250 nan 0.000 0.441 198 T N -1.166 113.204 114.554 -0.308 0.000 2.849 198 T HA 0.419 4.769 4.350 0.000 0.000 0.284 198 T C 0.993 175.269 174.700 -0.706 0.000 1.004 198 T CA 1.003 62.783 62.100 -0.534 0.000 1.021 198 T CB 0.143 68.789 68.868 -0.370 0.000 1.013 198 T HN 1.027 nan 8.240 nan 0.000 0.527 199 G N 0.148 108.121 108.800 -1.378 0.000 2.195 199 G HA2 -0.115 3.845 3.960 0.000 0.000 0.246 199 G HA3 -0.115 3.845 3.960 0.000 0.000 0.246 199 G C 0.137 174.558 174.900 -0.799 0.000 0.984 199 G CA 0.182 44.669 45.100 -1.022 0.000 0.633 199 G HN 1.501 nan 8.290 nan 0.000 0.525 200 V N -0.515 118.861 119.914 -0.896 0.000 2.924 200 V HA 0.663 4.784 4.120 0.000 0.000 0.300 200 V C -1.123 174.844 176.094 -0.211 0.000 1.227 200 V CA -1.216 60.892 62.300 -0.320 0.000 0.954 200 V CB 1.151 32.896 31.823 -0.129 0.000 1.055 200 V HN 0.468 nan 8.190 nan 0.000 0.429 201 W N 5.149 126.588 121.300 0.232 0.000 1.606 201 W HA 0.537 5.198 4.660 0.000 0.000 0.455 201 W C 0.415 177.002 176.519 0.114 0.000 0.711 201 W CA -0.001 57.486 57.345 0.237 0.000 1.876 201 W CB 0.191 29.845 29.460 0.322 0.000 1.776 201 W HN 0.642 nan 8.180 nan 0.000 0.229 202 Q N 3.052 122.966 119.800 0.191 0.000 2.347 202 Q HA 0.615 4.955 4.340 0.000 0.000 0.271 202 Q C -0.512 175.520 176.000 0.052 0.000 1.064 202 Q CA -0.796 55.069 55.803 0.104 0.000 0.800 202 Q CB 1.865 30.636 28.738 0.054 0.000 1.304 202 Q HN 0.465 nan 8.270 nan 0.000 0.438 203 I N -0.770 119.819 120.570 0.032 0.000 3.002 203 I HA 0.584 4.754 4.170 0.000 0.000 0.310 203 I C -0.790 175.328 176.117 0.002 0.000 1.087 203 I CA -1.319 59.981 61.300 0.000 0.000 1.017 203 I CB 1.996 39.980 38.000 -0.028 0.000 1.226 203 I HN 0.507 nan 8.210 nan 0.000 0.443 204 Q N 2.781 122.580 119.800 -0.001 0.000 2.314 204 Q HA 0.451 4.792 4.340 0.000 0.000 0.258 204 Q C -0.992 175.012 176.000 0.008 0.000 0.954 204 Q CA 0.179 55.990 55.803 0.014 0.000 0.890 204 Q CB 1.184 29.932 28.738 0.017 0.000 1.210 204 Q HN 0.744 nan 8.270 nan 0.000 0.410 205 M N 3.560 123.172 119.600 0.021 0.000 2.383 205 M HA 0.390 4.870 4.480 0.000 0.000 0.325 205 M C -0.635 175.699 176.300 0.058 0.000 1.092 205 M CA -0.168 55.140 55.300 0.013 0.000 0.961 205 M CB 1.298 33.867 32.600 -0.052 0.000 1.672 205 M HN 0.602 nan 8.290 nan 0.000 0.438 206 K N 2.513 122.985 120.400 0.121 0.000 2.478 206 K HA 0.439 4.760 4.320 0.000 0.000 0.205 206 K C -0.440 176.221 176.600 0.101 0.000 1.033 206 K CA -0.182 56.200 56.287 0.159 0.000 1.091 206 K CB 1.137 33.821 32.500 0.306 0.000 0.844 206 K HN 0.915 nan 8.250 nan 0.000 0.507 207 G N 0.396 109.228 108.800 0.053 0.000 2.351 207 G HA2 0.106 4.066 3.960 0.000 0.000 0.296 207 G HA3 0.106 4.066 3.960 0.000 0.000 0.296 207 G C -1.695 173.134 174.900 -0.117 0.000 1.685 207 G CA -0.843 44.235 45.100 -0.035 0.000 0.936 207 G HN -0.091 nan 8.290 nan 0.000 0.714 208 V N 1.222 121.017 119.914 -0.198 0.000 2.444 208 V HA 0.758 4.878 4.120 0.000 0.000 0.294 208 V C 0.180 176.113 176.094 -0.268 0.000 1.022 208 V CA -0.653 61.422 62.300 -0.375 0.000 0.850 208 V CB 1.655 33.171 31.823 -0.512 0.000 0.992 208 V HN 0.860 nan 8.190 nan 0.000 0.426 209 S N 3.366 118.885 115.700 -0.301 0.000 2.503 209 S HA 0.703 5.174 4.470 0.000 0.000 0.301 209 S C -0.471 174.015 174.600 -0.189 0.000 1.087 209 S CA -0.603 57.483 58.200 -0.190 0.000 1.042 209 S CB 2.052 65.168 63.200 -0.141 0.000 1.043 209 S HN 0.438 nan 8.310 nan 0.000 0.489 210 V N 3.211 123.054 119.914 -0.118 0.000 2.370 210 V HA 0.676 4.796 4.120 0.000 0.000 0.283 210 V C 1.096 177.162 176.094 -0.046 0.000 1.023 210 V CA 0.400 62.651 62.300 -0.083 0.000 0.857 210 V CB 0.336 32.124 31.823 -0.059 0.000 0.985 210 V HN 1.233 nan 8.190 nan 0.000 0.443 211 G N 5.298 114.083 108.800 -0.025 0.000 2.651 211 G HA2 -0.346 3.614 3.960 0.000 0.000 0.315 211 G HA3 -0.346 3.614 3.960 0.000 0.000 0.315 211 G C 1.133 176.015 174.900 -0.029 0.000 1.258 211 G CA 0.890 45.981 45.100 -0.014 0.000 1.002 211 G HN 1.425 nan 8.290 nan 0.000 0.551 212 S N -0.702 114.982 115.700 -0.026 0.000 2.548 212 S HA 0.432 4.902 4.470 0.000 0.000 0.215 212 S C 0.952 175.527 174.600 -0.042 0.000 0.976 212 S CA 1.082 59.263 58.200 -0.032 0.000 0.908 212 S CB 0.235 63.420 63.200 -0.024 0.000 0.781 212 S HN 1.195 nan 8.310 nan 0.000 0.519 213 S N 2.797 118.472 115.700 -0.041 0.000 2.430 213 S HA 0.371 4.841 4.470 0.000 0.000 0.289 213 S C -0.248 174.318 174.600 -0.057 0.000 1.143 213 S CA -0.539 57.636 58.200 -0.042 0.000 1.067 213 S CB 1.040 64.222 63.200 -0.029 0.000 0.964 213 S HN 0.344 nan 8.310 nan 0.000 0.485 214 T N 4.176 118.693 114.554 -0.062 0.000 2.752 214 T HA 0.214 4.564 4.350 0.000 0.000 0.295 214 T C 1.256 175.928 174.700 -0.046 0.000 0.923 214 T CA -0.345 61.712 62.100 -0.072 0.000 1.112 214 T CB -0.010 68.808 68.868 -0.082 0.000 0.884 214 T HN 0.679 nan 8.240 nan 0.000 0.525 215 L N 1.964 123.163 121.223 -0.040 0.000 2.781 215 L HA 0.588 4.928 4.340 0.000 0.000 0.245 215 L C -0.461 176.421 176.870 0.019 0.000 1.118 215 L CA -0.011 54.822 54.840 -0.011 0.000 0.918 215 L CB 0.299 42.353 42.059 -0.009 0.000 1.246 215 L HN 0.374 nan 8.230 nan 0.000 0.526 216 L N -0.649 120.588 121.223 0.024 0.000 2.376 216 L HA 0.394 4.734 4.340 0.000 0.000 0.258 216 L C 0.404 177.317 176.870 0.072 0.000 1.013 216 L CA -0.820 54.074 54.840 0.091 0.000 0.822 216 L CB 1.889 44.073 42.059 0.209 0.000 1.388 216 L HN 0.095 nan 8.230 nan 0.000 0.413 217 C N 0.337 119.711 119.300 0.124 0.000 4.358 217 C HA -0.175 4.285 4.460 0.000 0.000 0.287 217 C C 1.822 176.842 174.990 0.050 0.000 1.414 217 C CA 1.029 60.113 59.018 0.110 0.000 1.949 217 C CB -1.979 25.813 27.740 0.087 0.000 1.274 217 C HN 1.073 nan 8.230 nan 0.000 0.793 218 E N 0.740 120.960 120.200 0.032 0.000 2.097 218 E HA -0.169 4.181 4.350 0.000 0.000 0.196 218 E C 1.410 178.021 176.600 0.018 0.000 1.000 218 E CA 2.014 58.419 56.400 0.009 0.000 0.804 218 E CB -0.113 29.589 29.700 0.004 0.000 0.740 218 E HN 0.739 nan 8.360 nan 0.000 0.454 219 D N -0.466 119.954 120.400 0.034 0.000 2.340 219 D HA 0.184 4.824 4.640 0.000 0.000 0.220 219 D C 0.522 176.850 176.300 0.047 0.000 1.039 219 D CA 0.927 54.948 54.000 0.035 0.000 0.866 219 D CB 0.432 41.253 40.800 0.034 0.000 0.913 219 D HN 0.202 nan 8.370 nan 0.000 0.523 220 G N 0.136 108.971 108.800 0.058 0.000 2.663 220 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 220 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 220 G C -0.142 174.813 174.900 0.092 0.000 1.246 220 G CA -0.823 44.319 45.100 0.069 0.000 0.795 220 G HN 0.550 nan 8.290 nan 0.000 0.627 221 C N -0.606 118.756 119.300 0.103 0.000 3.260 221 C HA 0.830 5.290 4.460 0.000 0.000 0.366 221 C C -0.452 174.618 174.990 0.133 0.000 1.537 221 C CA -1.159 57.946 59.018 0.145 0.000 1.160 221 C CB 0.626 28.522 27.740 0.259 0.000 1.760 221 C HN 1.303 nan 8.230 nan 0.000 0.432 222 L N 1.579 122.905 121.223 0.171 0.000 2.331 222 L HA 0.760 5.100 4.340 0.000 0.000 0.275 222 L C 0.266 177.241 176.870 0.175 0.000 1.022 222 L CA -0.424 54.494 54.840 0.130 0.000 0.812 222 L CB 1.483 43.600 42.059 0.097 0.000 1.257 222 L HN 1.066 nan 8.230 nan 0.000 0.435 223 A N 2.962 125.835 122.820 0.087 0.000 2.332 223 A HA 0.588 4.908 4.320 0.000 0.000 0.300 223 A C -1.009 176.603 177.584 0.048 0.000 1.153 223 A CA -0.469 51.603 52.037 0.058 0.000 0.764 223 A CB 1.175 20.118 19.000 -0.095 0.000 1.174 223 A HN 0.540 nan 8.150 nan 0.000 0.467 224 L N 3.582 124.855 121.223 0.083 0.000 2.319 224 L HA 0.409 4.749 4.340 0.000 0.000 0.280 224 L C -0.257 176.655 176.870 0.071 0.000 1.099 224 L CA 0.263 55.164 54.840 0.103 0.000 0.828 224 L CB 1.313 43.442 42.059 0.116 0.000 1.150 224 L HN 0.421 nan 8.230 nan 0.000 0.442 225 V N 5.062 125.051 119.914 0.124 0.000 2.322 225 V HA 0.246 4.366 4.120 0.000 0.000 0.258 225 V C -0.285 175.904 176.094 0.159 0.000 1.074 225 V CA -0.444 61.921 62.300 0.109 0.000 0.909 225 V CB 0.550 32.459 31.823 0.144 0.000 1.090 225 V HN 0.666 nan 8.190 nan 0.000 0.486 226 D N 3.509 123.951 120.400 0.070 0.000 2.461 226 D HA 0.175 4.816 4.640 0.000 0.000 0.240 226 D C 1.373 177.653 176.300 -0.034 0.000 1.094 226 D CA -0.141 53.876 54.000 0.030 0.000 0.868 226 D CB 1.978 42.821 40.800 0.072 0.000 1.062 226 D HN 0.570 nan 8.370 nan 0.000 0.530 227 T N -0.149 114.280 114.554 -0.209 0.000 3.007 227 T HA 0.005 4.355 4.350 0.000 0.000 0.270 227 T C 1.669 176.365 174.700 -0.007 0.000 1.107 227 T CA 0.787 62.717 62.100 -0.284 0.000 1.118 227 T CB 0.095 68.344 68.868 -1.031 0.000 0.889 227 T HN 0.297 nan 8.240 nan 0.000 0.506 228 G N 0.739 109.523 108.800 -0.026 0.000 2.777 228 G HA2 0.484 4.444 3.960 0.000 0.000 0.211 228 G HA3 0.484 4.444 3.960 0.000 0.000 0.211 228 G C 0.569 175.486 174.900 0.029 0.000 1.149 228 G CA 0.043 45.140 45.100 -0.005 0.000 0.785 228 G HN 0.817 nan 8.290 nan 0.000 0.536 229 A N 0.294 123.156 122.820 0.070 0.000 2.363 229 A HA 0.612 4.932 4.320 0.000 0.000 0.270 229 A C 1.335 179.001 177.584 0.137 0.000 1.121 229 A CA 0.048 52.147 52.037 0.103 0.000 0.800 229 A CB 0.902 19.987 19.000 0.141 0.000 1.052 229 A HN 0.122 nan 8.150 nan 0.000 0.493 230 S N 0.870 116.624 115.700 0.088 0.000 2.421 230 S HA 0.110 4.580 4.470 0.000 0.000 0.224 230 S C 0.305 175.121 174.600 0.361 0.000 1.035 230 S CA 0.715 59.002 58.200 0.145 0.000 0.953 230 S CB -0.143 63.028 63.200 -0.050 0.000 0.810 230 S HN 0.711 nan 8.310 nan 0.000 0.497 231 Y N 0.250 120.627 120.300 0.130 0.000 2.567 231 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 231 Y C 0.224 176.250 175.900 0.210 0.000 1.106 231 Y CA -1.540 56.653 58.100 0.154 0.000 1.157 231 Y CB 0.868 39.356 38.460 0.046 0.000 1.277 231 Y HN -0.034 nan 8.280 nan 0.000 0.490 232 I N 1.361 122.165 120.570 0.390 0.000 2.648 232 I HA -0.020 4.151 4.170 0.000 0.000 0.284 232 I C 0.172 176.549 176.117 0.433 0.000 1.153 232 I CA 0.765 62.262 61.300 0.328 0.000 1.426 232 I CB 0.757 38.923 38.000 0.277 0.000 1.381 232 I HN 0.378 nan 8.210 nan 0.000 0.571 233 S N 3.431 119.346 115.700 0.358 0.000 2.513 233 S HA 0.831 5.301 4.470 0.000 0.000 0.299 233 S C -0.271 174.368 174.600 0.064 0.000 1.087 233 S CA -0.477 57.863 58.200 0.233 0.000 1.012 233 S CB 1.591 64.883 63.200 0.153 0.000 1.044 233 S HN 0.801 nan 8.310 nan 0.000 0.485 234 G N 1.285 109.930 108.800 -0.258 0.000 2.680 234 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 234 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 234 G C -0.456 174.099 174.900 -0.576 0.000 1.355 234 G CA -0.559 44.005 45.100 -0.893 0.000 0.903 234 G HN 0.948 nan 8.290 nan 0.000 0.474 235 S N -0.742 114.584 115.700 -0.623 0.000 2.576 235 S HA 0.170 4.640 4.470 0.000 0.000 0.272 235 S C 1.503 175.960 174.600 -0.239 0.000 1.352 235 S CA 0.817 58.820 58.200 -0.329 0.000 1.021 235 S CB 0.946 63.988 63.200 -0.263 0.000 0.887 235 S HN 0.554 nan 8.310 nan 0.000 0.542 236 T N 2.356 116.831 114.554 -0.133 0.000 2.665 236 T HA -0.169 4.181 4.350 0.000 0.000 0.268 236 T C 2.220 176.891 174.700 -0.048 0.000 1.035 236 T CA 2.114 64.178 62.100 -0.060 0.000 1.151 236 T CB -0.911 67.942 68.868 -0.025 0.000 0.862 236 T HN 0.935 nan 8.240 nan 0.000 0.438 237 S N 1.127 116.791 115.700 -0.060 0.000 2.383 237 S HA -0.049 4.421 4.470 0.000 0.000 0.227 237 S C 2.334 176.909 174.600 -0.041 0.000 1.026 237 S CA 1.149 59.329 58.200 -0.033 0.000 0.981 237 S CB -0.509 62.676 63.200 -0.025 0.000 0.818 237 S HN 0.352 nan 8.310 nan 0.000 0.472 238 S N 1.958 117.600 115.700 -0.097 0.000 2.355 238 S HA 0.078 4.548 4.470 0.000 0.000 0.222 238 S C 1.807 176.371 174.600 -0.061 0.000 1.031 238 S CA 1.134 59.289 58.200 -0.075 0.000 0.993 238 S CB -0.429 62.630 63.200 -0.234 0.000 0.859 238 S HN 0.387 nan 8.310 nan 0.000 0.453 239 I N 1.897 122.382 120.570 -0.142 0.000 2.361 239 I HA -0.122 4.048 4.170 0.000 0.000 0.251 239 I C 2.449 178.505 176.117 -0.102 0.000 1.133 239 I CA 1.187 62.421 61.300 -0.111 0.000 1.413 239 I CB -1.282 36.664 38.000 -0.089 0.000 1.073 239 I HN 0.422 nan 8.210 nan 0.000 0.424 240 E N 0.840 121.022 120.200 -0.029 0.000 2.051 240 E HA -0.221 4.129 4.350 0.000 0.000 0.192 240 E C 2.122 178.718 176.600 -0.007 0.000 0.991 240 E CA 1.093 57.502 56.400 0.014 0.000 0.799 240 E CB 0.220 29.944 29.700 0.040 0.000 0.748 240 E HN 0.216 nan 8.360 nan 0.000 0.449 241 K N 0.575 120.973 120.400 -0.003 0.000 2.026 241 K HA -0.158 4.163 4.320 0.000 0.000 0.208 241 K C 2.253 178.847 176.600 -0.010 0.000 1.048 241 K CA 0.625 56.915 56.287 0.005 0.000 0.929 241 K CB -0.681 31.832 32.500 0.023 0.000 0.713 241 K HN 0.191 nan 8.250 nan 0.000 0.439 242 L N 1.109 122.324 121.223 -0.013 0.000 2.042 242 L HA -0.138 4.202 4.340 0.000 0.000 0.210 242 L C 2.116 178.932 176.870 -0.090 0.000 1.076 242 L CA 1.718 56.540 54.840 -0.029 0.000 0.749 242 L CB -0.434 41.634 42.059 0.016 0.000 0.893 242 L HN 0.091 nan 8.230 nan 0.000 0.432 243 M N -0.761 118.739 119.600 -0.167 0.000 2.254 243 M HA -0.152 4.329 4.480 0.000 0.000 0.265 243 M C 2.186 178.443 176.300 -0.071 0.000 1.066 243 M CA 1.439 56.608 55.300 -0.219 0.000 1.123 243 M CB -1.082 31.196 32.600 -0.538 0.000 1.388 243 M HN 0.496 nan 8.290 nan 0.000 0.425 244 E N 0.503 120.684 120.200 -0.033 0.000 2.077 244 E HA -0.162 4.189 4.350 0.000 0.000 0.193 244 E C 1.943 178.546 176.600 0.006 0.000 0.989 244 E CA 1.462 57.866 56.400 0.006 0.000 0.800 244 E CB 0.078 29.786 29.700 0.014 0.000 0.746 244 E HN 0.411 nan 8.360 nan 0.000 0.452 245 A N 0.895 123.712 122.820 -0.006 0.000 1.972 245 A HA -0.104 4.216 4.320 0.000 0.000 0.219 245 A C 2.109 179.699 177.584 0.009 0.000 1.169 245 A CA 1.040 53.076 52.037 -0.001 0.000 0.635 245 A CB -0.428 18.566 19.000 -0.011 0.000 0.810 245 A HN 0.346 nan 8.150 nan 0.000 0.446 246 L N -1.383 119.843 121.223 0.005 0.000 2.558 246 L HA 0.173 4.513 4.340 0.000 0.000 0.225 246 L C 1.692 178.592 176.870 0.050 0.000 1.128 246 L CA 0.471 55.332 54.840 0.035 0.000 0.868 246 L CB -0.371 41.706 42.059 0.031 0.000 1.006 246 L HN 0.561 nan 8.230 nan 0.000 0.454 247 G N 0.821 109.645 108.800 0.040 0.000 2.179 247 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 247 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 247 G C 0.413 175.359 174.900 0.076 0.000 1.010 247 G CA 0.264 45.397 45.100 0.054 0.000 0.736 247 G HN 0.518 nan 8.290 nan 0.000 0.513 248 A N -0.945 121.925 122.820 0.085 0.000 2.351 248 A HA 0.756 5.077 4.320 0.000 0.000 0.257 248 A C 0.414 178.121 177.584 0.205 0.000 1.087 248 A CA 0.283 52.405 52.037 0.142 0.000 0.798 248 A CB 0.655 19.736 19.000 0.135 0.000 1.033 248 A HN 0.300 nan 8.150 nan 0.000 0.488 249 K N 0.425 120.961 120.400 0.227 0.000 2.203 249 K HA 0.487 4.808 4.320 0.000 0.000 0.251 249 K C -0.499 176.216 176.600 0.192 0.000 0.944 249 K CA -0.657 55.745 56.287 0.192 0.000 0.829 249 K CB 1.460 34.021 32.500 0.102 0.000 1.125 249 K HN 0.550 nan 8.250 nan 0.000 0.430 250 K N 2.242 122.670 120.400 0.048 0.000 2.234 250 K HA 0.295 4.616 4.320 0.000 0.000 0.282 250 K C -0.377 176.123 176.600 -0.167 0.000 1.039 250 K CA 0.121 56.235 56.287 -0.288 0.000 0.928 250 K CB 0.589 32.888 32.500 -0.335 0.000 1.039 250 K HN 0.497 nan 8.250 nan 0.000 0.470 251 R N 2.667 123.055 120.500 -0.186 0.000 3.055 251 R HA 0.307 4.647 4.340 0.000 0.000 0.231 251 R C 0.850 177.038 176.300 -0.187 0.000 1.443 251 R CA -0.972 55.044 56.100 -0.139 0.000 1.063 251 R CB -0.010 30.243 30.300 -0.078 0.000 1.514 251 R HN 0.484 nan 8.270 nan 0.000 0.510 252 L N 0.308 121.373 121.223 -0.264 0.000 2.012 252 L HA -0.082 4.258 4.340 0.000 0.000 0.210 252 L C 1.112 177.808 176.870 -0.289 0.000 1.073 252 L CA 2.062 56.654 54.840 -0.415 0.000 0.748 252 L CB -0.172 41.402 42.059 -0.808 0.000 0.891 252 L HN 0.518 nan 8.230 nan 0.000 0.431 253 F N -0.331 119.616 119.950 -0.005 0.000 2.678 253 F HA 0.298 4.825 4.527 0.002 0.000 0.305 253 F C 0.025 175.867 175.800 0.071 0.000 1.090 253 F CA -0.795 57.223 58.000 0.029 0.000 1.272 253 F CB -0.339 38.678 39.000 0.028 0.000 1.060 253 F HN 0.302 nan 8.300 nan 0.000 0.576 254 D N -2.949 117.548 120.400 0.162 0.000 2.804 254 D HA 0.137 4.777 4.640 0.000 0.000 0.309 254 D C -1.520 174.785 176.300 0.008 0.000 1.311 254 D CA -0.726 53.382 54.000 0.179 0.000 0.765 254 D CB 0.683 41.650 40.800 0.277 0.000 1.293 254 D HN -0.196 nan 8.370 nan 0.000 0.434 255 Y N -0.706 119.695 120.300 0.170 0.000 2.420 255 Y HA 0.594 5.144 4.550 0.001 0.000 0.334 255 Y C 0.445 176.415 175.900 0.117 0.000 1.094 255 Y CA -0.600 57.576 58.100 0.126 0.000 1.126 255 Y CB 2.080 40.613 38.460 0.122 0.000 1.217 255 Y HN 0.496 nan 8.280 nan 0.000 0.462 256 V N 0.793 120.863 119.914 0.260 0.000 3.078 256 V HA 0.946 5.066 4.120 0.000 0.000 0.311 256 V C -0.883 175.305 176.094 0.157 0.000 1.138 256 V CA -1.153 61.254 62.300 0.180 0.000 1.007 256 V CB 1.331 33.227 31.823 0.121 0.000 1.045 256 V HN 0.637 nan 8.190 nan 0.000 0.432 257 V N -0.777 119.212 119.914 0.124 0.000 3.001 257 V HA 0.658 4.778 4.120 0.000 0.000 0.314 257 V C -0.176 175.962 176.094 0.072 0.000 1.099 257 V CA -1.217 61.142 62.300 0.098 0.000 0.989 257 V CB 1.682 33.564 31.823 0.098 0.000 1.040 257 V HN 0.993 nan 8.190 nan 0.000 0.434 258 K N 0.958 121.395 120.400 0.062 0.000 2.489 258 K HA 0.132 4.452 4.320 0.000 0.000 0.278 258 K C 0.846 177.475 176.600 0.047 0.000 1.000 258 K CA 0.205 56.522 56.287 0.050 0.000 1.012 258 K CB 0.429 32.957 32.500 0.048 0.000 0.903 258 K HN 0.834 nan 8.250 nan 0.000 0.485 259 C N 2.250 121.570 119.300 0.034 0.000 2.422 259 C HA -0.114 4.346 4.460 0.000 0.000 0.279 259 C C 2.259 177.288 174.990 0.066 0.000 1.305 259 C CA 0.861 59.887 59.018 0.012 0.000 1.757 259 C CB -1.154 26.567 27.740 -0.031 0.000 1.962 259 C HN 0.937 nan 8.230 nan 0.000 0.499 260 N N 1.377 120.131 118.700 0.089 0.000 2.459 260 N HA -0.123 4.617 4.740 0.000 0.000 0.181 260 N C 1.115 176.685 175.510 0.100 0.000 1.046 260 N CA 1.061 54.185 53.050 0.123 0.000 0.904 260 N CB -0.576 37.963 38.487 0.087 0.000 0.964 260 N HN 0.641 nan 8.380 nan 0.000 0.444 261 E N 0.019 120.265 120.200 0.076 0.000 2.400 261 E HA 0.079 4.429 4.350 0.000 0.000 0.195 261 E C 1.870 178.505 176.600 0.058 0.000 1.012 261 E CA 0.309 56.746 56.400 0.061 0.000 0.875 261 E CB -0.032 29.701 29.700 0.054 0.000 0.859 261 E HN 0.493 nan 8.360 nan 0.000 0.498 262 G N 3.083 111.920 108.800 0.061 0.000 2.491 262 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 262 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 262 G C -0.744 174.161 174.900 0.009 0.000 1.180 262 G CA 0.651 45.768 45.100 0.028 0.000 0.774 262 G HN 0.231 nan 8.290 nan 0.000 0.562 263 P HA -0.035 nan 4.420 nan 0.000 0.219 263 P C 1.652 178.951 177.300 -0.003 0.000 1.146 263 P CA 1.921 65.039 63.100 0.030 0.000 0.808 263 P CB -0.143 31.587 31.700 0.050 0.000 0.779 264 T N -4.770 109.790 114.554 0.011 0.000 3.176 264 T HA 0.265 4.615 4.350 0.000 0.000 0.263 264 T C 0.537 175.251 174.700 0.022 0.000 1.021 264 T CA -0.317 61.789 62.100 0.010 0.000 0.905 264 T CB -0.735 68.140 68.868 0.013 0.000 1.057 264 T HN -0.096 nan 8.240 nan 0.000 0.558 265 L N 2.642 123.880 121.223 0.026 0.000 2.483 265 L HA 0.305 4.645 4.340 0.000 0.000 0.275 265 L C -1.692 175.224 176.870 0.077 0.000 1.220 265 L CA -1.785 53.096 54.840 0.068 0.000 0.833 265 L CB 0.040 42.166 42.059 0.112 0.000 1.102 265 L HN 0.119 nan 8.230 nan 0.000 0.490 266 P HA 0.116 nan 4.420 nan 0.000 0.277 266 P C -1.101 176.286 177.300 0.145 0.000 1.240 266 P CA -0.617 62.535 63.100 0.087 0.000 0.798 266 P CB 0.605 32.338 31.700 0.055 0.000 0.979 267 D N 0.867 121.327 120.400 0.101 0.000 2.419 267 D HA 0.115 4.756 4.640 0.000 0.000 0.236 267 D C 0.373 176.725 176.300 0.085 0.000 1.165 267 D CA 0.706 54.782 54.000 0.126 0.000 0.882 267 D CB 0.255 41.094 40.800 0.066 0.000 1.201 267 D HN 0.246 nan 8.370 nan 0.000 0.443 268 I N 0.814 121.434 120.570 0.084 0.000 2.433 268 I HA 0.225 4.395 4.170 0.000 0.000 0.292 268 I C -0.105 175.900 176.117 -0.186 0.000 1.001 268 I CA -0.508 60.713 61.300 -0.131 0.000 1.119 268 I CB 1.656 39.508 38.000 -0.246 0.000 1.289 268 I HN 0.032 nan 8.210 nan 0.000 0.438 269 S N 5.241 120.717 115.700 -0.373 0.000 2.521 269 S HA 0.651 5.121 4.470 0.000 0.000 0.295 269 S C -0.882 173.397 174.600 -0.534 0.000 1.098 269 S CA -0.486 57.552 58.200 -0.270 0.000 0.999 269 S CB 1.227 64.376 63.200 -0.085 0.000 1.034 269 S HN 0.280 nan 8.310 nan 0.000 0.483 270 F N 1.827 121.811 119.950 0.056 0.000 2.444 270 F HA 0.332 4.859 4.527 0.000 0.000 0.342 270 F C 0.365 176.225 175.800 0.100 0.000 1.121 270 F CA -0.802 57.188 58.000 -0.016 0.000 0.997 270 F CB 0.872 39.822 39.000 -0.084 0.000 1.130 270 F HN 0.576 nan 8.300 nan 0.000 0.454 271 H N 4.643 123.763 119.070 0.083 0.000 2.846 271 H HA 0.589 5.145 4.556 0.000 0.000 0.278 271 H C -1.170 174.227 175.328 0.115 0.000 1.117 271 H CA -0.161 55.947 56.048 0.099 0.000 1.406 271 H CB 0.230 30.009 29.762 0.028 0.000 1.445 271 H HN 0.542 nan 8.280 nan 0.000 0.469 272 L N 3.539 124.749 121.223 -0.022 0.000 2.385 272 L HA 0.382 4.722 4.340 0.000 0.000 0.273 272 L C 0.968 177.892 176.870 0.091 0.000 0.990 272 L CA -0.780 54.059 54.840 -0.002 0.000 0.821 272 L CB 2.155 44.173 42.059 -0.068 0.000 1.279 272 L HN 0.874 nan 8.230 nan 0.000 0.412 273 G N 1.592 110.415 108.800 0.038 0.000 2.341 273 G HA2 -0.098 3.863 3.960 0.000 0.000 0.292 273 G HA3 -0.098 3.863 3.960 0.000 0.000 0.292 273 G C 0.979 175.966 174.900 0.146 0.000 1.021 273 G CA 0.837 46.015 45.100 0.130 0.000 0.905 273 G HN 1.526 nan 8.290 nan 0.000 0.508 274 G N -1.867 106.841 108.800 -0.154 0.000 2.162 274 G HA2 -0.264 3.697 3.960 0.000 0.000 0.260 274 G HA3 -0.264 3.697 3.960 0.000 0.000 0.260 274 G C 0.283 175.054 174.900 -0.215 0.000 0.976 274 G CA 1.281 46.269 45.100 -0.188 0.000 0.655 274 G HN 1.087 nan 8.290 nan 0.000 0.533 275 K N -0.058 120.195 120.400 -0.244 0.000 2.385 275 K HA 0.552 4.873 4.320 0.000 0.000 0.248 275 K C -0.771 175.811 176.600 -0.031 0.000 0.955 275 K CA -0.978 55.221 56.287 -0.145 0.000 0.816 275 K CB 1.616 33.931 32.500 -0.309 0.000 1.250 275 K HN 0.012 nan 8.250 nan 0.000 0.434 276 E N 1.948 122.142 120.200 -0.010 0.000 2.130 276 E HA 0.148 4.498 4.350 0.000 0.000 0.284 276 E C -1.100 175.463 176.600 -0.062 0.000 1.018 276 E CA -0.192 56.259 56.400 0.085 0.000 0.817 276 E CB 0.613 30.360 29.700 0.078 0.000 1.078 276 E HN 0.401 nan 8.360 nan 0.000 0.396 277 Y N 1.358 121.667 120.300 0.015 0.000 2.404 277 Y HA 0.183 4.733 4.550 0.000 0.000 0.344 277 Y C 0.567 176.577 175.900 0.182 0.000 0.970 277 Y CA -0.285 57.774 58.100 -0.069 0.000 1.180 277 Y CB 1.289 39.571 38.460 -0.297 0.000 1.138 277 Y HN 0.120 nan 8.280 nan 0.000 0.510 278 T N 5.581 120.325 114.554 0.316 0.000 2.797 278 T HA 0.567 4.917 4.350 0.000 0.000 0.279 278 T C -0.491 174.379 174.700 0.283 0.000 0.991 278 T CA -0.714 61.535 62.100 0.249 0.000 0.979 278 T CB 0.700 69.644 68.868 0.127 0.000 0.943 278 T HN 0.368 nan 8.240 nan 0.000 0.444 279 L N 3.559 124.951 121.223 0.281 0.000 2.313 279 L HA 0.503 4.843 4.340 0.000 0.000 0.283 279 L C 1.111 178.130 176.870 0.249 0.000 1.013 279 L CA -1.008 53.989 54.840 0.261 0.000 0.816 279 L CB 1.717 44.004 42.059 0.381 0.000 1.236 279 L HN 0.738 nan 8.230 nan 0.000 0.419 280 T N -1.914 112.710 114.554 0.117 0.000 2.816 280 T HA 0.096 4.447 4.350 0.000 0.000 0.282 280 T C 1.349 175.953 174.700 -0.159 0.000 0.993 280 T CA -0.120 62.004 62.100 0.039 0.000 0.994 280 T CB 1.345 70.199 68.868 -0.024 0.000 1.025 280 T HN 0.682 nan 8.240 nan 0.000 0.529 281 S N 0.555 116.047 115.700 -0.346 0.000 2.419 281 S HA -0.133 4.337 4.470 0.000 0.000 0.235 281 S C 2.288 176.515 174.600 -0.622 0.000 1.019 281 S CA 0.754 58.422 58.200 -0.887 0.000 0.982 281 S CB -1.200 61.738 63.200 -0.436 0.000 0.789 281 S HN 1.052 nan 8.310 nan 0.000 0.490 282 A N 1.749 124.391 122.820 -0.296 0.000 2.067 282 A HA -0.040 4.280 4.320 0.000 0.000 0.219 282 A C 1.825 179.295 177.584 -0.190 0.000 1.158 282 A CA 1.341 53.268 52.037 -0.183 0.000 0.661 282 A CB -0.425 18.523 19.000 -0.088 0.000 0.801 282 A HN 0.545 nan 8.150 nan 0.000 0.452 283 D N -1.703 118.583 120.400 -0.190 0.000 2.305 283 D HA -0.005 4.635 4.640 0.000 0.000 0.206 283 D C 1.059 177.312 176.300 -0.077 0.000 0.974 283 D CA 1.261 55.202 54.000 -0.098 0.000 0.871 283 D CB -0.021 40.778 40.800 -0.002 0.000 0.947 283 D HN 0.824 nan 8.370 nan 0.000 0.516 284 Y N -1.332 118.894 120.300 -0.124 0.000 2.527 284 Y HA 0.427 4.977 4.550 0.000 0.000 0.247 284 Y C -0.094 175.656 175.900 -0.251 0.000 1.138 284 Y CA -0.615 57.379 58.100 -0.177 0.000 1.228 284 Y CB 0.095 38.526 38.460 -0.047 0.000 1.252 284 Y HN -0.368 nan 8.280 nan 0.000 0.531 285 V N 2.463 122.168 119.914 -0.349 0.000 2.370 285 V HA 0.233 4.353 4.120 0.000 0.000 0.283 285 V C -0.739 175.211 176.094 -0.239 0.000 1.023 285 V CA -0.772 61.397 62.300 -0.219 0.000 0.857 285 V CB 0.532 32.236 31.823 -0.197 0.000 0.985 285 V HN 0.115 nan 8.190 nan 0.000 0.443 286 F N 3.960 123.884 119.950 -0.043 0.000 2.512 286 F HA 0.210 4.737 4.527 0.000 0.000 0.350 286 F C 1.246 176.982 175.800 -0.106 0.000 1.212 286 F CA 0.030 57.997 58.000 -0.054 0.000 1.099 286 F CB 0.226 39.211 39.000 -0.025 0.000 1.238 286 F HN 0.447 nan 8.300 nan 0.000 0.600 287 Q N 3.301 123.083 119.800 -0.030 0.000 2.678 287 Q HA 0.045 4.385 4.340 0.000 0.000 0.222 287 Q C 0.946 176.796 176.000 -0.251 0.000 1.281 287 Q CA -0.015 55.636 55.803 -0.254 0.000 0.994 287 Q CB 0.631 29.111 28.738 -0.430 0.000 1.452 287 Q HN 0.606 nan 8.270 nan 0.000 0.570 288 E N 0.602 120.718 120.200 -0.141 0.000 2.208 288 E HA -0.063 4.287 4.350 0.000 0.000 0.193 288 E C 0.539 177.051 176.600 -0.147 0.000 0.988 288 E CA 0.459 56.800 56.400 -0.099 0.000 0.828 288 E CB 0.485 30.154 29.700 -0.051 0.000 0.763 288 E HN 0.550 nan 8.360 nan 0.000 0.478 289 S N -2.300 113.253 115.700 -0.245 0.000 2.752 289 S HA 0.374 4.844 4.470 0.000 0.000 0.284 289 S C -0.665 173.678 174.600 -0.429 0.000 1.189 289 S CA -0.784 57.283 58.200 -0.222 0.000 0.835 289 S CB 0.172 63.337 63.200 -0.058 0.000 1.192 289 S HN 0.019 nan 8.310 nan 0.000 0.506 290 Y N 0.416 120.726 120.300 0.015 0.000 2.626 290 Y HA 0.481 5.031 4.550 0.000 0.000 0.248 290 Y C 1.203 177.110 175.900 0.013 0.000 1.147 290 Y CA -0.231 57.876 58.100 0.012 0.000 1.219 290 Y CB 0.688 39.151 38.460 0.005 0.000 1.279 290 Y HN 0.702 nan 8.280 nan 0.000 0.541 291 S N 0.627 116.393 115.700 0.110 0.000 2.549 291 S HA 0.036 4.506 4.470 0.000 0.000 0.279 291 S C 1.484 176.119 174.600 0.058 0.000 1.321 291 S CA 0.260 58.505 58.200 0.076 0.000 1.054 291 S CB 0.712 63.942 63.200 0.051 0.000 0.899 291 S HN 0.458 nan 8.310 nan 0.000 0.497 292 S N 4.325 120.057 115.700 0.054 0.000 2.500 292 S HA 0.009 4.479 4.470 0.000 0.000 0.239 292 S C 1.262 175.882 174.600 0.035 0.000 0.989 292 S CA 0.391 58.617 58.200 0.044 0.000 0.951 292 S CB -0.179 63.044 63.200 0.039 0.000 0.759 292 S HN 0.721 nan 8.310 nan 0.000 0.523 293 K N 0.829 121.248 120.400 0.031 0.000 2.400 293 K HA 0.247 4.567 4.320 0.000 0.000 0.194 293 K C 0.207 176.820 176.600 0.022 0.000 1.033 293 K CA 0.465 56.767 56.287 0.025 0.000 1.021 293 K CB 0.113 32.627 32.500 0.023 0.000 0.808 293 K HN 0.380 nan 8.250 nan 0.000 0.505 294 K N 0.888 121.302 120.400 0.022 0.000 2.221 294 K HA 0.450 4.770 4.320 0.000 0.000 0.243 294 K C 0.055 176.667 176.600 0.021 0.000 0.968 294 K CA -0.714 55.583 56.287 0.016 0.000 0.846 294 K CB 1.749 34.252 32.500 0.005 0.000 1.141 294 K HN -0.103 nan 8.250 nan 0.000 0.434 295 L N 0.816 122.053 121.223 0.023 0.000 2.317 295 L HA 0.451 4.792 4.340 0.000 0.000 0.281 295 L C -0.529 176.364 176.870 0.039 0.000 1.024 295 L CA -0.939 53.923 54.840 0.037 0.000 0.810 295 L CB 1.770 43.854 42.059 0.043 0.000 1.240 295 L HN 0.465 nan 8.230 nan 0.000 0.427 296 C N 1.203 120.534 119.300 0.053 0.000 2.379 296 C HA 0.478 4.939 4.460 0.000 0.000 0.323 296 C C 0.613 175.679 174.990 0.127 0.000 1.262 296 C CA -0.459 58.600 59.018 0.068 0.000 1.581 296 C CB 1.657 29.413 27.740 0.026 0.000 2.221 296 C HN 0.744 nan 8.230 nan 0.000 0.497 297 T N 4.748 119.410 114.554 0.181 0.000 2.907 297 T HA 0.362 4.712 4.350 0.000 0.000 0.298 297 T C -0.050 174.824 174.700 0.290 0.000 1.017 297 T CA -0.047 62.200 62.100 0.246 0.000 1.118 297 T CB 0.335 69.355 68.868 0.253 0.000 0.948 297 T HN 0.392 nan 8.240 nan 0.000 0.531 298 L N 1.831 123.186 121.223 0.219 0.000 2.325 298 L HA 0.538 4.878 4.340 0.000 0.000 0.279 298 L C 0.880 177.688 176.870 -0.104 0.000 1.054 298 L CA -1.055 53.863 54.840 0.130 0.000 0.804 298 L CB 1.003 43.166 42.059 0.172 0.000 1.200 298 L HN 0.716 nan 8.230 nan 0.000 0.436 299 A N 5.421 128.059 122.820 -0.303 0.000 3.117 299 A HA 0.556 4.876 4.320 0.000 0.000 0.255 299 A C -0.004 177.306 177.584 -0.457 0.000 1.583 299 A CA 0.041 51.592 52.037 -0.809 0.000 1.234 299 A CB -0.858 17.841 19.000 -0.502 0.000 1.076 299 A HN 0.584 nan 8.150 nan 0.000 0.653 300 I N 0.066 120.501 120.570 -0.225 0.000 2.692 300 I HA 0.412 4.583 4.170 0.000 0.000 0.293 300 I C -0.383 175.963 176.117 0.380 0.000 1.200 300 I CA -0.703 60.693 61.300 0.160 0.000 1.036 300 I CB 2.354 40.411 38.000 0.094 0.000 1.258 300 I HN 0.754 nan 8.210 nan 0.000 0.421 301 H N 3.314 122.574 119.070 0.316 0.000 2.933 301 H HA 0.868 5.424 4.556 0.000 0.000 0.310 301 H C -1.348 174.116 175.328 0.228 0.000 1.351 301 H CA -1.249 55.017 56.048 0.362 0.000 1.137 301 H CB 1.619 31.646 29.762 0.441 0.000 1.853 301 H HN 0.615 nan 8.280 nan 0.000 0.539 302 A N 1.484 124.333 122.820 0.048 0.000 2.309 302 A HA 0.547 4.867 4.320 0.000 0.000 0.298 302 A C -0.349 177.008 177.584 -0.379 0.000 1.165 302 A CA -0.527 51.426 52.037 -0.139 0.000 0.821 302 A CB 0.204 19.211 19.000 0.011 0.000 1.102 302 A HN 0.736 nan 8.150 nan 0.000 0.500 303 M N 2.774 122.187 119.600 -0.312 0.000 2.238 303 M HA 0.309 4.789 4.480 0.000 0.000 0.278 303 M C -2.014 174.199 176.300 -0.144 0.000 1.040 303 M CA -0.309 54.854 55.300 -0.228 0.000 0.969 303 M CB 1.863 34.328 32.600 -0.225 0.000 1.694 303 M HN 0.573 nan 8.290 nan 0.000 0.472 304 D N 6.650 126.994 120.400 -0.093 0.000 2.441 304 D HA 0.345 4.985 4.640 0.000 0.000 0.221 304 D C -0.431 175.845 176.300 -0.039 0.000 1.156 304 D CA 0.181 54.138 54.000 -0.072 0.000 0.896 304 D CB 0.705 41.474 40.800 -0.052 0.000 1.028 304 D HN 0.610 nan 8.370 nan 0.000 0.509 305 I N 4.575 125.124 120.570 -0.036 0.000 2.371 305 I HA 0.150 4.320 4.170 0.000 0.000 0.290 305 I C -1.844 174.271 176.117 -0.003 0.000 1.028 305 I CA -1.716 59.581 61.300 -0.004 0.000 1.345 305 I CB 1.106 39.113 38.000 0.012 0.000 1.407 305 I HN -0.004 nan 8.210 nan 0.000 0.501 306 P HA 0.293 nan 4.420 nan 0.000 0.276 306 P C -2.633 174.669 177.300 0.004 0.000 1.244 306 P CA -1.709 61.392 63.100 0.001 0.000 0.801 306 P CB -0.031 31.671 31.700 0.003 0.000 1.006 307 P HA 0.042 nan 4.420 nan 0.000 0.270 307 P C -1.340 175.960 177.300 -0.001 0.000 1.227 307 P CA -0.685 62.414 63.100 -0.000 0.000 0.788 307 P CB -0.890 30.808 31.700 -0.003 0.000 0.926 308 P HA -0.080 nan 4.420 nan 0.000 0.226 308 P C 1.017 178.314 177.300 -0.004 0.000 1.153 308 P CA 1.398 64.493 63.100 -0.008 0.000 0.777 308 P CB -0.219 31.472 31.700 -0.015 0.000 0.794 309 T N -0.766 113.790 114.554 0.004 0.000 2.809 309 T HA 0.086 4.436 4.350 0.000 0.000 0.260 309 T C 1.279 175.991 174.700 0.020 0.000 1.039 309 T CA 1.395 63.503 62.100 0.013 0.000 1.141 309 T CB -0.584 68.301 68.868 0.029 0.000 0.869 309 T HN 0.201 nan 8.240 nan 0.000 0.437 310 G N 1.403 110.214 108.800 0.017 0.000 2.557 310 G HA2 0.528 4.488 3.960 0.000 0.000 0.302 310 G HA3 0.528 4.488 3.960 0.000 0.000 0.302 310 G C -2.826 172.078 174.900 0.007 0.000 1.311 310 G CA -1.460 43.648 45.100 0.014 0.000 1.030 310 G HN 0.070 nan 8.290 nan 0.000 0.509 311 P HA 0.294 nan 4.420 nan 0.000 0.268 311 P C -0.251 177.056 177.300 0.011 0.000 1.205 311 P CA 0.343 63.436 63.100 -0.012 0.000 0.771 311 P CB 1.288 32.975 31.700 -0.021 0.000 0.858 312 T N 1.858 116.409 114.554 -0.004 0.000 2.886 312 T HA 0.424 4.774 4.350 0.000 0.000 0.330 312 T C -1.573 173.151 174.700 0.039 0.000 1.488 312 T CA -0.628 61.513 62.100 0.069 0.000 1.054 312 T CB 0.235 69.155 68.868 0.087 0.000 1.348 312 T HN 0.093 nan 8.240 nan 0.000 0.489 313 W N 2.134 123.445 121.300 0.018 0.000 2.126 313 W HA 0.634 5.294 4.660 0.001 0.000 0.346 313 W C 0.450 176.963 176.519 -0.009 0.000 1.279 313 W CA -0.146 57.208 57.345 0.014 0.000 1.259 313 W CB 0.578 30.049 29.460 0.017 0.000 1.133 313 W HN 0.839 nan 8.180 nan 0.000 0.592 314 A N 2.793 125.756 122.820 0.238 0.000 2.343 314 A HA 0.710 5.030 4.320 0.000 0.000 0.308 314 A C -1.381 176.246 177.584 0.072 0.000 1.092 314 A CA -0.828 51.288 52.037 0.133 0.000 0.751 314 A CB 0.617 19.695 19.000 0.130 0.000 1.203 314 A HN 0.632 nan 8.150 nan 0.000 0.452 315 L N 3.957 125.135 121.223 -0.076 0.000 2.288 315 L HA 0.477 4.818 4.340 0.000 0.000 0.283 315 L C 1.006 177.858 176.870 -0.030 0.000 1.072 315 L CA -0.318 54.381 54.840 -0.235 0.000 0.862 315 L CB 0.735 42.338 42.059 -0.760 0.000 1.245 315 L HN 0.897 nan 8.230 nan 0.000 0.432 316 G N 1.055 109.915 108.800 0.101 0.000 2.695 316 G HA2 0.432 4.392 3.960 0.000 0.000 0.213 316 G HA3 0.432 4.392 3.960 0.000 0.000 0.213 316 G C 1.016 176.048 174.900 0.221 0.000 1.406 316 G CA 0.266 45.464 45.100 0.162 0.000 1.049 316 G HN 0.551 nan 8.290 nan 0.000 0.573 317 A N -1.151 121.824 122.820 0.258 0.000 1.986 317 A HA -0.053 4.267 4.320 0.000 0.000 0.220 317 A C 2.420 180.143 177.584 0.232 0.000 1.171 317 A CA 2.730 54.928 52.037 0.268 0.000 0.640 317 A CB -1.191 17.918 19.000 0.182 0.000 0.811 317 A HN 0.533 nan 8.150 nan 0.000 0.451 318 T N -1.044 113.660 114.554 0.250 0.000 2.684 318 T HA -0.171 4.179 4.350 0.000 0.000 0.267 318 T C 1.620 176.424 174.700 0.174 0.000 1.036 318 T CA 1.693 63.906 62.100 0.188 0.000 1.148 318 T CB -0.375 68.606 68.868 0.190 0.000 0.863 318 T HN 0.518 nan 8.240 nan 0.000 0.436 319 F N 1.101 121.081 119.950 0.049 0.000 2.128 319 F HA 0.150 4.677 4.527 0.000 0.000 0.295 319 F C 1.976 177.815 175.800 0.065 0.000 1.100 319 F CA 0.764 58.779 58.000 0.025 0.000 1.260 319 F CB -0.250 38.661 39.000 -0.148 0.000 1.009 319 F HN 0.041 nan 8.300 nan 0.000 0.476 320 I N -0.003 120.721 120.570 0.256 0.000 2.394 320 I HA -0.252 3.919 4.170 0.000 0.000 0.251 320 I C 2.428 178.558 176.117 0.022 0.000 1.136 320 I CA 0.931 62.311 61.300 0.133 0.000 1.425 320 I CB -0.481 37.512 38.000 -0.012 0.000 1.079 320 I HN 0.062 nan 8.210 nan 0.000 0.425 321 R N 0.810 121.329 120.500 0.031 0.000 2.117 321 R HA -0.250 4.090 4.340 0.000 0.000 0.243 321 R C 2.241 178.489 176.300 -0.087 0.000 1.143 321 R CA 1.706 57.798 56.100 -0.013 0.000 0.968 321 R CB -0.203 30.106 30.300 0.015 0.000 0.863 321 R HN 0.304 nan 8.270 nan 0.000 0.444 322 K N -0.696 119.556 120.400 -0.246 0.000 2.284 322 K HA 0.030 4.351 4.320 0.000 0.000 0.198 322 K C -0.474 175.656 176.600 -0.784 0.000 1.048 322 K CA 0.482 56.430 56.287 -0.567 0.000 0.987 322 K CB 0.488 32.475 32.500 -0.856 0.000 0.800 322 K HN -0.103 nan 8.250 nan 0.000 0.486 323 F N 1.122 120.989 119.950 -0.138 0.000 2.430 323 F HA 0.227 4.754 4.527 0.000 0.000 0.362 323 F C -0.607 175.300 175.800 0.178 0.000 1.103 323 F CA -1.373 56.614 58.000 -0.022 0.000 1.045 323 F CB 0.508 39.348 39.000 -0.267 0.000 1.276 323 F HN -0.102 nan 8.300 nan 0.000 0.444 324 Y N 2.608 123.067 120.300 0.265 0.000 2.810 324 Y HA 0.175 4.725 4.550 0.000 0.000 0.332 324 Y C 0.206 176.307 175.900 0.334 0.000 1.243 324 Y CA 0.531 58.802 58.100 0.286 0.000 1.537 324 Y CB 0.374 38.995 38.460 0.269 0.000 1.265 324 Y HN 0.554 nan 8.280 nan 0.000 0.572 325 T N 7.331 121.936 114.554 0.085 0.000 2.840 325 T HA 0.209 4.560 4.350 0.000 0.000 0.287 325 T C -1.067 173.468 174.700 -0.275 0.000 0.991 325 T CA -0.845 61.239 62.100 -0.026 0.000 0.964 325 T CB 0.920 69.719 68.868 -0.115 0.000 0.954 325 T HN 0.641 nan 8.240 nan 0.000 0.438 326 E N 2.997 122.932 120.200 -0.441 0.000 2.151 326 E HA 0.448 4.798 4.350 0.000 0.000 0.275 326 E C -1.240 174.823 176.600 -0.894 0.000 0.936 326 E CA -0.720 55.356 56.400 -0.541 0.000 0.777 326 E CB 0.699 29.997 29.700 -0.670 0.000 1.108 326 E HN 0.447 nan 8.360 nan 0.000 0.401 327 F N 3.233 122.658 119.950 -0.874 0.000 2.385 327 F HA 0.216 4.743 4.527 0.000 0.000 0.360 327 F C 0.297 175.593 175.800 -0.840 0.000 1.122 327 F CA -0.786 56.463 58.000 -1.250 0.000 1.090 327 F CB 1.105 38.636 39.000 -2.450 0.000 1.150 327 F HN 0.325 nan 8.300 nan 0.000 0.472 328 D N 3.382 123.691 120.400 -0.151 0.000 2.414 328 D HA 0.250 4.890 4.640 0.000 0.000 0.232 328 D C 0.834 177.284 176.300 0.249 0.000 1.070 328 D CA -0.343 53.663 54.000 0.011 0.000 0.839 328 D CB 0.970 41.734 40.800 -0.060 0.000 1.079 328 D HN 0.357 nan 8.370 nan 0.000 0.521 329 R N 2.691 123.350 120.500 0.265 0.000 2.173 329 R HA 0.071 4.412 4.340 0.000 0.000 0.208 329 R C 1.855 178.262 176.300 0.179 0.000 1.035 329 R CA 0.028 56.303 56.100 0.291 0.000 1.004 329 R CB -0.088 30.424 30.300 0.353 0.000 0.917 329 R HN 0.423 nan 8.270 nan 0.000 0.462 330 R N 1.490 122.066 120.500 0.126 0.000 2.070 330 R HA -0.061 4.280 4.340 0.000 0.000 0.233 330 R C 0.424 176.745 176.300 0.035 0.000 1.137 330 R CA 1.679 57.819 56.100 0.067 0.000 0.945 330 R CB -0.141 30.179 30.300 0.034 0.000 0.845 330 R HN 0.246 nan 8.270 nan 0.000 0.430 331 N N 0.567 119.273 118.700 0.009 0.000 2.235 331 N HA 0.079 4.820 4.740 0.000 0.000 0.209 331 N C -0.784 174.727 175.510 0.001 0.000 1.122 331 N CA -0.169 52.863 53.050 -0.030 0.000 0.845 331 N CB 0.234 38.651 38.487 -0.117 0.000 1.004 331 N HN 0.159 nan 8.380 nan 0.000 0.499 332 N N 2.102 120.841 118.700 0.065 0.000 2.666 332 N HA -0.208 4.532 4.740 0.000 0.000 0.274 332 N C -0.781 174.775 175.510 0.076 0.000 1.043 332 N CA 0.964 54.067 53.050 0.089 0.000 0.782 332 N CB -0.620 37.879 38.487 0.020 0.000 0.912 332 N HN 0.605 nan 8.380 nan 0.000 0.556 333 R N -0.908 119.668 120.500 0.128 0.000 2.752 333 R HA 0.719 5.059 4.340 0.000 0.000 0.271 333 R C -1.244 175.077 176.300 0.035 0.000 1.026 333 R CA -0.900 55.238 56.100 0.063 0.000 0.901 333 R CB 1.212 31.507 30.300 -0.007 0.000 1.243 333 R HN 0.036 nan 8.270 nan 0.000 0.463 334 I N 0.592 121.078 120.570 -0.140 0.000 2.465 334 I HA 0.508 4.678 4.170 0.000 0.000 0.291 334 I C -0.074 175.678 176.117 -0.607 0.000 1.014 334 I CA -0.969 60.034 61.300 -0.495 0.000 1.093 334 I CB 2.382 39.971 38.000 -0.685 0.000 1.267 334 I HN 0.858 nan 8.210 nan 0.000 0.431 335 G N 4.958 113.306 108.800 -0.753 0.000 2.416 335 G HA2 0.727 4.687 3.960 0.000 0.000 0.329 335 G HA3 0.727 4.687 3.960 0.000 0.000 0.329 335 G C -1.395 173.168 174.900 -0.561 0.000 1.173 335 G CA -0.230 44.342 45.100 -0.879 0.000 0.929 335 G HN 0.263 nan 8.290 nan 0.000 0.475 336 F N 0.695 120.660 119.950 0.025 0.000 2.507 336 F HA 0.747 5.275 4.527 0.000 0.000 0.325 336 F C 0.479 176.394 175.800 0.191 0.000 1.116 336 F CA -1.059 57.057 58.000 0.194 0.000 0.930 336 F CB 2.418 41.517 39.000 0.166 0.000 1.146 336 F HN 0.668 nan 8.300 nan 0.000 0.447 337 A N 3.325 126.306 122.820 0.269 0.000 2.454 337 A HA 0.736 5.056 4.320 0.000 0.000 0.302 337 A C -1.077 176.635 177.584 0.214 0.000 1.079 337 A CA -0.841 51.156 52.037 -0.067 0.000 0.731 337 A CB 1.219 19.642 19.000 -0.962 0.000 1.299 337 A HN 0.763 nan 8.150 nan 0.000 0.413 338 L N 1.923 123.248 121.223 0.170 0.000 2.534 338 L HA 0.241 4.581 4.340 0.000 0.000 0.271 338 L C 1.093 178.028 176.870 0.108 0.000 1.178 338 L CA -0.134 54.770 54.840 0.106 0.000 0.907 338 L CB 0.552 42.633 42.059 0.037 0.000 1.164 338 L HN 0.868 nan 8.230 nan 0.000 0.482 339 A N 6.589 129.475 122.820 0.110 0.000 2.386 339 A HA 0.586 4.906 4.320 0.000 0.000 0.248 339 A C 0.159 177.838 177.584 0.158 0.000 1.082 339 A CA -0.221 51.965 52.037 0.249 0.000 0.789 339 A CB 0.491 19.693 19.000 0.337 0.000 1.025 339 A HN 0.914 nan 8.150 nan 0.000 0.490 340 R N 0.000 120.603 120.500 0.172 0.000 2.786 340 R HA 0.000 4.340 4.340 0.000 0.000 0.208 340 R CA 0.000 56.161 56.100 0.102 0.000 0.921 340 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535