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 2f54_1_L DATA FIRST_RESID 1 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GYNVSRSTTE DFPLRLLSAA PSQTSVYFcA SSYVGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 2 V N 2.061 121.990 119.914 0.025 0.000 2.293 2 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 2 V C 0.248 176.363 176.094 0.034 0.000 1.021 2 V CA -0.155 62.158 62.300 0.021 0.000 0.815 2 V CB 0.470 32.316 31.823 0.038 0.000 1.025 2 V HN 0.989 nan 8.190 nan 0.000 0.448 3 T N 2.508 117.077 114.554 0.025 0.000 2.799 3 T HA 0.647 4.997 4.350 -0.000 0.000 0.286 3 T C -0.440 174.288 174.700 0.047 0.000 0.973 3 T CA -0.704 61.418 62.100 0.037 0.000 1.035 3 T CB 1.385 70.271 68.868 0.031 0.000 0.932 3 T HN 0.593 nan 8.240 nan 0.000 0.469 4 Q N 1.725 121.558 119.800 0.056 0.000 2.309 4 Q HA 0.624 4.964 4.340 -0.000 0.000 0.264 4 Q C -0.435 175.602 176.000 0.060 0.000 1.008 4 Q CA -0.984 54.874 55.803 0.092 0.000 0.853 4 Q CB 2.204 31.010 28.738 0.113 0.000 1.314 4 Q HN 0.928 nan 8.270 nan 0.000 0.448 5 T N -0.888 113.709 114.554 0.071 0.000 2.912 5 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 5 T C -2.820 171.884 174.700 0.007 0.000 1.052 5 T CA -2.067 60.046 62.100 0.022 0.000 0.996 5 T CB 1.988 70.871 68.868 0.025 0.000 1.070 5 T HN 0.266 nan 8.240 nan 0.000 0.465 6 P HA 0.565 nan 4.420 nan 0.000 0.285 6 P C 0.241 177.442 177.300 -0.164 0.000 1.280 6 P CA -0.812 62.249 63.100 -0.065 0.000 0.862 6 P CB 1.582 33.257 31.700 -0.042 0.000 1.153 7 K N -0.067 120.182 120.400 -0.251 0.000 2.057 7 K HA 0.096 4.416 4.320 -0.000 0.000 0.207 7 K C 0.276 176.286 176.600 -0.983 0.000 1.049 7 K CA 1.687 57.629 56.287 -0.575 0.000 0.931 7 K CB -0.442 31.723 32.500 -0.559 0.000 0.714 7 K HN 0.430 nan 8.250 nan 0.000 0.440 8 F N -1.384 118.333 119.950 -0.388 0.000 2.603 8 F HA 0.515 5.042 4.527 -0.000 0.000 0.317 8 F C -0.551 175.193 175.800 -0.094 0.000 1.066 8 F CA -1.156 56.655 58.000 -0.316 0.000 0.941 8 F CB 2.099 40.806 39.000 -0.489 0.000 1.291 8 F HN -0.327 nan 8.300 nan 0.000 0.472 9 Q N 1.000 120.971 119.800 0.285 0.000 2.468 9 Q HA 0.624 4.964 4.340 -0.000 0.000 0.263 9 Q C -2.296 173.793 176.000 0.148 0.000 0.979 9 Q CA -0.443 55.456 55.803 0.161 0.000 0.932 9 Q CB 2.194 30.963 28.738 0.052 0.000 1.462 9 Q HN 0.480 nan 8.270 nan 0.000 0.403 10 V N 4.349 124.291 119.914 0.047 0.000 2.667 10 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 10 V C -0.466 175.637 176.094 0.016 0.000 1.048 10 V CA -0.621 61.674 62.300 -0.008 0.000 0.928 10 V CB 1.738 33.529 31.823 -0.054 0.000 1.004 10 V HN 0.790 nan 8.190 nan 0.000 0.444 11 L N 2.808 124.045 121.223 0.023 0.000 2.466 11 L HA 0.556 4.896 4.340 -0.000 0.000 0.258 11 L C -0.622 176.269 176.870 0.035 0.000 0.973 11 L CA -0.641 54.213 54.840 0.024 0.000 0.826 11 L CB 2.590 44.655 42.059 0.010 0.000 1.372 11 L HN 0.554 nan 8.230 nan 0.000 0.409 12 K N 0.751 121.171 120.400 0.032 0.000 2.110 12 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 12 K C -0.234 176.378 176.600 0.019 0.000 0.975 12 K CA -0.494 55.814 56.287 0.035 0.000 0.895 12 K CB 1.429 33.951 32.500 0.037 0.000 1.060 12 K HN 0.687 nan 8.250 nan 0.000 0.448 13 T N 0.058 114.624 114.554 0.019 0.000 2.946 13 T HA 0.229 4.579 4.350 -0.000 0.000 0.311 13 T C 1.097 175.795 174.700 -0.005 0.000 1.063 13 T CA 0.268 62.371 62.100 0.006 0.000 1.139 13 T CB 0.696 69.569 68.868 0.008 0.000 0.994 13 T HN 0.891 nan 8.240 nan 0.000 0.547 14 G N 1.720 110.509 108.800 -0.017 0.000 2.195 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 14 G C -0.027 174.857 174.900 -0.026 0.000 0.984 14 G CA 0.167 45.254 45.100 -0.023 0.000 0.633 14 G HN 0.942 nan 8.290 nan 0.000 0.525 15 Q N 0.936 120.722 119.800 -0.024 0.000 2.260 15 Q HA 0.565 4.905 4.340 -0.000 0.000 0.242 15 Q C 0.698 176.671 176.000 -0.044 0.000 0.932 15 Q CA 0.222 56.009 55.803 -0.026 0.000 0.891 15 Q CB 1.282 30.010 28.738 -0.015 0.000 1.222 15 Q HN 0.588 nan 8.270 nan 0.000 0.453 16 S N 1.123 116.795 115.700 -0.047 0.000 2.672 16 S HA 0.751 5.221 4.470 -0.000 0.000 0.276 16 S C -0.448 174.110 174.600 -0.071 0.000 1.207 16 S CA -0.754 57.407 58.200 -0.064 0.000 1.002 16 S CB 1.352 64.517 63.200 -0.059 0.000 0.998 16 S HN 0.591 nan 8.310 nan 0.000 0.542 17 M N 0.880 120.423 119.600 -0.096 0.000 2.490 17 M HA 0.470 4.950 4.480 -0.000 0.000 0.286 17 M C -2.020 174.194 176.300 -0.143 0.000 1.185 17 M CA -0.033 55.201 55.300 -0.110 0.000 0.912 17 M CB 1.830 34.356 32.600 -0.124 0.000 1.744 17 M HN 0.774 nan 8.290 nan 0.000 0.494 18 T N 4.948 119.420 114.554 -0.137 0.000 2.881 18 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 18 T C -1.000 173.600 174.700 -0.168 0.000 0.990 18 T CA -0.558 61.447 62.100 -0.160 0.000 0.976 18 T CB 0.730 69.534 68.868 -0.108 0.000 0.970 18 T HN 0.645 nan 8.240 nan 0.000 0.438 19 L N 3.713 124.779 121.223 -0.261 0.000 2.257 19 L HA 0.426 4.766 4.340 -0.000 0.000 0.290 19 L C 0.335 177.175 176.870 -0.050 0.000 1.044 19 L CA -1.053 53.660 54.840 -0.211 0.000 0.810 19 L CB 0.811 42.605 42.059 -0.441 0.000 1.193 19 L HN 0.401 nan 8.230 nan 0.000 0.425 20 Q N 2.153 121.992 119.800 0.066 0.000 2.299 20 Q HA 0.339 4.679 4.340 -0.000 0.000 0.246 20 Q C -0.553 175.618 176.000 0.285 0.000 0.935 20 Q CA -0.189 55.699 55.803 0.142 0.000 0.887 20 Q CB 2.631 31.415 28.738 0.076 0.000 1.223 20 Q HN 0.674 nan 8.270 nan 0.000 0.439 21 c N 1.160 119.938 118.600 0.296 0.000 2.551 21 c HA 0.855 5.425 4.570 -0.000 0.000 0.332 21 c C -1.130 173.038 174.090 0.131 0.000 1.139 21 c CA -0.184 56.273 56.329 0.213 0.000 1.328 21 c CB 0.587 43.198 42.510 0.168 0.000 1.903 21 c HN 0.866 nan 8.230 nan 0.000 0.459 22 A N 4.761 127.620 122.820 0.065 0.000 2.475 22 A HA 0.930 5.250 4.320 -0.000 0.000 0.301 22 A C -1.413 176.170 177.584 -0.001 0.000 1.059 22 A CA -0.439 51.619 52.037 0.036 0.000 0.710 22 A CB 1.721 20.740 19.000 0.032 0.000 1.288 22 A HN 1.067 nan 8.150 nan 0.000 0.408 23 Q N 0.219 120.002 119.800 -0.028 0.000 2.271 23 Q HA 0.506 4.845 4.340 -0.000 0.000 0.268 23 Q C -1.393 174.535 176.000 -0.120 0.000 1.021 23 Q CA -0.552 55.208 55.803 -0.072 0.000 0.802 23 Q CB 1.505 30.208 28.738 -0.059 0.000 1.282 23 Q HN 0.513 nan 8.270 nan 0.000 0.431 24 D N 2.846 123.162 120.400 -0.141 0.000 2.561 24 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 24 D C 0.116 176.277 176.300 -0.232 0.000 1.198 24 D CA -0.108 53.804 54.000 -0.147 0.000 0.826 24 D CB 0.061 40.802 40.800 -0.098 0.000 0.992 24 D HN 0.700 nan 8.370 nan 0.000 0.490 25 M N -0.406 118.956 119.600 -0.397 0.000 2.346 25 M HA 0.153 4.633 4.480 -0.000 0.000 0.280 25 M C -0.151 175.725 176.300 -0.707 0.000 1.075 25 M CA -0.345 54.577 55.300 -0.629 0.000 0.989 25 M CB 0.106 32.070 32.600 -1.060 0.000 1.447 25 M HN -0.177 nan 8.290 nan 0.000 0.511 26 N N 1.069 119.512 118.700 -0.429 0.000 2.747 26 N HA -0.172 4.567 4.740 -0.000 0.000 0.249 26 N C -0.830 174.501 175.510 -0.298 0.000 1.107 26 N CA 0.822 53.718 53.050 -0.256 0.000 0.707 26 N CB -1.780 36.651 38.487 -0.093 0.000 1.054 26 N HN 0.607 nan 8.380 nan 0.000 0.555 27 H N 0.184 119.063 119.070 -0.318 0.000 2.683 27 H HA 0.099 4.655 4.556 -0.000 0.000 0.339 27 H C 1.226 176.473 175.328 -0.136 0.000 1.081 27 H CA -0.267 55.583 56.048 -0.331 0.000 1.432 27 H CB 1.036 30.585 29.762 -0.354 0.000 1.462 27 H HN 0.121 nan 8.280 nan 0.000 0.557 28 E N 1.588 121.847 120.200 0.098 0.000 2.122 28 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 28 E C -0.394 176.228 176.600 0.038 0.000 0.977 28 E CA 0.505 56.944 56.400 0.065 0.000 0.820 28 E CB 0.202 29.965 29.700 0.105 0.000 0.770 28 E HN 0.521 nan 8.360 nan 0.000 0.462 29 Y N 1.089 121.345 120.300 -0.074 0.000 2.327 29 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 29 Y C -0.683 175.079 175.900 -0.229 0.000 1.035 29 Y CA -0.490 57.531 58.100 -0.131 0.000 1.165 29 Y CB 0.420 38.831 38.460 -0.083 0.000 1.181 29 Y HN -0.191 nan 8.280 nan 0.000 0.494 30 M N 6.083 125.166 119.600 -0.862 0.000 2.326 30 M HA 0.415 4.895 4.480 -0.000 0.000 0.292 30 M C -1.037 174.617 176.300 -1.077 0.000 1.081 30 M CA -0.666 54.113 55.300 -0.868 0.000 0.919 30 M CB 2.414 34.517 32.600 -0.829 0.000 1.634 30 M HN 0.712 nan 8.290 nan 0.000 0.451 31 S N 1.044 116.420 115.700 -0.540 0.000 2.595 31 S HA 0.787 5.257 4.470 -0.000 0.000 0.281 31 S C -1.968 172.619 174.600 -0.023 0.000 1.117 31 S CA -0.773 57.339 58.200 -0.147 0.000 0.873 31 S CB 1.623 64.655 63.200 -0.280 0.000 1.108 31 S HN 0.732 nan 8.310 nan 0.000 0.477 32 W N 0.653 122.023 121.300 0.116 0.000 2.656 32 W HA 0.687 5.347 4.660 -0.000 0.000 0.327 32 W C -1.195 175.267 176.519 -0.095 0.000 1.041 32 W CA -0.449 56.935 57.345 0.065 0.000 1.229 32 W CB 1.501 30.971 29.460 0.015 0.000 1.397 32 W HN 0.686 nan 8.180 nan 0.000 0.479 33 Y N 1.467 122.038 120.300 0.452 0.000 2.630 33 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 33 Y C 0.051 176.094 175.900 0.240 0.000 1.051 33 Y CA -1.432 56.849 58.100 0.302 0.000 1.121 33 Y CB 2.032 40.695 38.460 0.339 0.000 1.299 33 Y HN 0.349 nan 8.280 nan 0.000 0.498 34 R N 0.862 121.523 120.500 0.268 0.000 2.621 34 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 34 R C -1.838 174.484 176.300 0.036 0.000 0.998 34 R CA -1.065 54.994 56.100 -0.069 0.000 0.895 34 R CB 2.065 32.147 30.300 -0.364 0.000 1.195 34 R HN 0.672 nan 8.270 nan 0.000 0.450 35 Q N 2.039 121.835 119.800 -0.006 0.000 2.330 35 Q HA 0.303 4.643 4.340 -0.000 0.000 0.269 35 Q C -1.500 174.495 176.000 -0.007 0.000 1.022 35 Q CA -0.748 55.082 55.803 0.046 0.000 0.796 35 Q CB 1.984 30.809 28.738 0.145 0.000 1.271 35 Q HN 0.652 nan 8.270 nan 0.000 0.450 36 D N 5.412 125.815 120.400 0.005 0.000 2.649 36 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 36 D C -2.503 173.809 176.300 0.021 0.000 1.112 36 D CA -1.480 52.525 54.000 0.010 0.000 0.850 36 D CB 1.901 42.708 40.800 0.013 0.000 1.399 36 D HN 0.350 nan 8.370 nan 0.000 0.503 37 P HA 0.076 nan 4.420 nan 0.000 0.257 37 P C 0.761 178.076 177.300 0.025 0.000 1.162 37 P CA 0.728 63.845 63.100 0.028 0.000 0.762 37 P CB 0.207 31.930 31.700 0.039 0.000 0.753 38 G N 3.016 111.826 108.800 0.017 0.000 2.212 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.255 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.255 38 G C 0.380 175.289 174.900 0.016 0.000 1.062 38 G CA 0.277 45.386 45.100 0.015 0.000 0.815 38 G HN 0.529 nan 8.290 nan 0.000 0.497 39 M N -1.331 118.277 119.600 0.013 0.000 1.948 39 M HA 0.357 4.837 4.480 -0.000 0.000 0.381 39 M C 1.224 177.533 176.300 0.015 0.000 0.815 39 M CA 0.598 55.909 55.300 0.018 0.000 1.171 39 M CB 1.043 33.658 32.600 0.026 0.000 2.306 39 M HN 1.711 nan 8.290 nan 0.000 0.794 40 G N 2.294 111.095 108.800 0.003 0.000 2.782 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 40 G C -0.752 174.154 174.900 0.009 0.000 1.372 40 G CA -0.951 44.142 45.100 -0.012 0.000 0.862 40 G HN 0.249 nan 8.290 nan 0.000 0.547 41 L N 0.610 121.823 121.223 -0.017 0.000 2.360 41 L HA 0.465 4.805 4.340 -0.000 0.000 0.276 41 L C 1.197 178.189 176.870 0.203 0.000 1.121 41 L CA -0.110 54.750 54.840 0.033 0.000 0.845 41 L CB 0.576 42.473 42.059 -0.271 0.000 1.143 41 L HN 0.484 nan 8.230 nan 0.000 0.452 42 R N 3.260 123.934 120.500 0.289 0.000 2.437 42 R HA 0.430 4.769 4.340 -0.000 0.000 0.310 42 R C -0.977 175.476 176.300 0.255 0.000 0.955 42 R CA -1.139 55.103 56.100 0.237 0.000 0.851 42 R CB 2.159 32.527 30.300 0.114 0.000 1.161 42 R HN 0.322 nan 8.270 nan 0.000 0.446 43 L N 4.652 125.946 121.223 0.118 0.000 2.361 43 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 43 L C 0.594 177.403 176.870 -0.103 0.000 1.113 43 L CA 0.600 55.348 54.840 -0.153 0.000 0.849 43 L CB 0.367 42.331 42.059 -0.159 0.000 1.155 43 L HN 0.726 nan 8.230 nan 0.000 0.452 44 I N 3.756 124.241 120.570 -0.142 0.000 2.368 44 I HA 0.068 4.238 4.170 -0.000 0.000 0.238 44 I C 0.372 176.269 176.117 -0.366 0.000 1.076 44 I CA 0.220 61.365 61.300 -0.258 0.000 1.397 44 I CB -0.087 37.712 38.000 -0.334 0.000 1.141 44 I HN 0.537 nan 8.210 nan 0.000 0.430 45 H N -1.173 117.958 119.070 0.102 0.000 3.008 45 H HA 0.462 5.018 4.556 -0.000 0.000 0.354 45 H C -1.659 173.892 175.328 0.371 0.000 1.252 45 H CA -0.581 55.583 56.048 0.193 0.000 1.117 45 H CB 2.338 32.164 29.762 0.108 0.000 1.857 45 H HN 0.070 nan 8.280 nan 0.000 0.547 46 Y N -1.278 119.223 120.300 0.336 0.000 2.609 46 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 46 Y C -1.242 174.650 175.900 -0.013 0.000 1.129 46 Y CA -0.923 57.221 58.100 0.073 0.000 1.040 46 Y CB 1.634 40.010 38.460 -0.140 0.000 1.310 46 Y HN 0.486 nan 8.280 nan 0.000 0.460 47 S N 1.256 116.704 115.700 -0.421 0.000 2.619 47 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 47 S C -0.197 174.239 174.600 -0.274 0.000 1.150 47 S CA -0.132 57.830 58.200 -0.397 0.000 0.978 47 S CB 1.302 64.209 63.200 -0.488 0.000 1.041 47 S HN 1.662 nan 8.310 nan 0.000 0.485 48 V N 2.127 122.018 119.914 -0.038 0.000 3.649 48 V HA 0.710 4.830 4.120 -0.000 0.000 0.275 48 V C 0.799 176.909 176.094 0.026 0.000 1.281 48 V CA 0.835 63.197 62.300 0.104 0.000 1.143 48 V CB -0.685 31.247 31.823 0.182 0.000 0.892 48 V HN 1.146 nan 8.190 nan 0.000 0.441 49 G N -1.029 107.742 108.800 -0.049 0.000 2.338 49 G HA2 0.564 4.524 3.960 -0.000 0.000 0.295 49 G HA3 0.564 4.524 3.960 -0.000 0.000 0.295 49 G C -0.607 174.267 174.900 -0.043 0.000 1.461 49 G CA -0.410 44.671 45.100 -0.032 0.000 0.817 49 G HN 0.931 nan 8.290 nan 0.000 0.556 50 A N -0.686 122.119 122.820 -0.025 0.000 2.540 50 A HA 0.580 4.900 4.320 -0.000 0.000 0.239 50 A C 1.728 179.308 177.584 -0.006 0.000 1.061 50 A CA 1.841 53.870 52.037 -0.012 0.000 0.758 50 A CB -0.150 18.848 19.000 -0.005 0.000 0.991 50 A HN 2.889 nan 8.150 nan 0.000 0.502 51 G N 1.015 109.815 108.800 0.000 0.000 2.217 51 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 51 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 51 G C 0.201 175.097 174.900 -0.006 0.000 0.990 51 G CA 0.387 45.487 45.100 -0.000 0.000 0.627 51 G HN 1.567 nan 8.290 nan 0.000 0.522 52 I N 1.249 121.810 120.570 -0.016 0.000 2.828 52 I HA 0.789 4.959 4.170 -0.000 0.000 0.302 52 I C -0.245 175.842 176.117 -0.049 0.000 1.101 52 I CA 0.012 61.293 61.300 -0.032 0.000 1.031 52 I CB 2.357 40.337 38.000 -0.034 0.000 1.231 52 I HN 0.411 nan 8.210 nan 0.000 0.427 53 T N 1.360 115.870 114.554 -0.074 0.000 2.932 53 T HA 0.559 4.909 4.350 -0.000 0.000 0.318 53 T C -1.514 173.076 174.700 -0.184 0.000 1.265 53 T CA -0.855 61.185 62.100 -0.100 0.000 1.036 53 T CB 2.020 70.876 68.868 -0.020 0.000 1.209 53 T HN 0.526 nan 8.240 nan 0.000 0.484 54 D N 1.112 121.311 120.400 -0.336 0.000 2.756 54 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 54 D C -0.537 175.721 176.300 -0.071 0.000 1.186 54 D CA -0.532 53.271 54.000 -0.328 0.000 0.845 54 D CB 2.717 43.120 40.800 -0.661 0.000 1.610 54 D HN 0.607 nan 8.370 nan 0.000 0.465 55 Q N 0.268 120.154 119.800 0.144 0.000 2.421 55 Q HA 0.418 4.758 4.340 -0.000 0.000 0.255 55 Q C 0.661 176.797 176.000 0.227 0.000 1.013 55 Q CA -0.114 55.826 55.803 0.228 0.000 0.895 55 Q CB 1.113 29.942 28.738 0.151 0.000 1.271 55 Q HN 0.571 nan 8.270 nan 0.000 0.460 56 G N 0.246 109.091 108.800 0.075 0.000 3.365 56 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.185 56 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.185 56 G C 0.324 175.249 174.900 0.040 0.000 1.565 56 G CA -0.019 45.136 45.100 0.093 0.000 0.984 56 G HN 0.730 nan 8.290 nan 0.000 0.604 57 E N -1.633 118.572 120.200 0.009 0.000 2.307 57 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 57 E C 0.119 176.728 176.600 0.015 0.000 0.975 57 E CA 0.167 56.581 56.400 0.024 0.000 0.878 57 E CB 0.543 30.265 29.700 0.038 0.000 0.845 57 E HN 0.093 nan 8.360 nan 0.000 0.488 58 V N 3.100 123.005 119.914 -0.014 0.000 2.468 58 V HA 0.181 4.301 4.120 -0.000 0.000 0.256 58 V C -2.034 174.056 176.094 -0.008 0.000 0.998 58 V CA -0.718 61.594 62.300 0.020 0.000 1.114 58 V CB 0.980 32.835 31.823 0.054 0.000 1.378 58 V HN 0.128 nan 8.190 nan 0.000 0.573 59 P HA -0.081 nan 4.420 nan 0.000 0.225 59 P C 0.449 177.837 177.300 0.147 0.000 1.156 59 P CA 0.498 63.483 63.100 -0.193 0.000 0.787 59 P CB 0.125 31.744 31.700 -0.135 0.000 0.802 60 N N 0.661 119.442 118.700 0.135 0.000 2.359 60 N HA 0.151 4.891 4.740 -0.000 0.000 0.261 60 N C 1.183 176.731 175.510 0.063 0.000 1.267 60 N CA 0.810 53.924 53.050 0.107 0.000 0.864 60 N CB -0.241 38.285 38.487 0.066 0.000 1.063 60 N HN 0.148 nan 8.380 nan 0.000 0.474 61 G N 1.654 110.423 108.800 -0.053 0.000 2.175 61 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 61 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 61 G C -0.769 173.846 174.900 -0.475 0.000 0.982 61 G CA -0.177 44.745 45.100 -0.296 0.000 0.641 61 G HN 0.592 nan 8.290 nan 0.000 0.527 62 Y N 0.939 121.274 120.300 0.059 0.000 2.373 62 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 62 Y C 0.292 176.245 175.900 0.088 0.000 0.979 62 Y CA -1.103 57.032 58.100 0.060 0.000 1.080 62 Y CB 1.372 39.894 38.460 0.104 0.000 1.190 62 Y HN 0.092 nan 8.280 nan 0.000 0.446 63 N N 1.636 120.359 118.700 0.040 0.000 2.466 63 N HA 0.751 5.491 4.740 -0.000 0.000 0.294 63 N C -1.456 173.891 175.510 -0.272 0.000 1.129 63 N CA -0.645 52.326 53.050 -0.131 0.000 0.931 63 N CB 2.596 41.013 38.487 -0.116 0.000 1.193 63 N HN 0.248 nan 8.380 nan 0.000 0.500 64 V N 0.406 120.086 119.914 -0.389 0.000 3.087 64 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 64 V C -0.879 175.062 176.094 -0.256 0.000 1.187 64 V CA -0.641 61.404 62.300 -0.425 0.000 0.999 64 V CB 2.188 33.649 31.823 -0.604 0.000 1.049 64 V HN 0.919 nan 8.190 nan 0.000 0.431 65 S N 2.813 118.409 115.700 -0.174 0.000 2.541 65 S HA 0.830 5.300 4.470 -0.000 0.000 0.271 65 S C -1.085 173.580 174.600 0.108 0.000 1.133 65 S CA -0.949 57.232 58.200 -0.032 0.000 0.876 65 S CB 2.441 65.613 63.200 -0.046 0.000 1.105 65 S HN 0.715 nan 8.310 nan 0.000 0.470 66 R N 1.410 121.988 120.500 0.130 0.000 2.585 66 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 66 R C 0.293 176.633 176.300 0.068 0.000 1.663 66 R CA -0.109 56.087 56.100 0.160 0.000 1.592 66 R CB -0.134 30.256 30.300 0.150 0.000 1.200 66 R HN 0.704 nan 8.270 nan 0.000 0.611 67 S N -0.462 115.270 115.700 0.054 0.000 2.362 67 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 67 S C 0.899 175.513 174.600 0.024 0.000 1.032 67 S CA 1.389 59.605 58.200 0.028 0.000 0.973 67 S CB 0.068 63.280 63.200 0.020 0.000 0.849 67 S HN 0.753 nan 8.310 nan 0.000 0.465 68 T N -1.495 113.078 114.554 0.031 0.000 2.938 68 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 68 T C 0.937 175.645 174.700 0.014 0.000 1.028 68 T CA -0.501 61.610 62.100 0.019 0.000 1.005 68 T CB 1.282 70.160 68.868 0.017 0.000 1.157 68 T HN -0.061 nan 8.240 nan 0.000 0.550 69 T N 0.801 115.353 114.554 -0.003 0.000 2.904 69 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 69 T C 1.536 176.220 174.700 -0.027 0.000 1.059 69 T CA 1.476 63.563 62.100 -0.020 0.000 1.137 69 T CB -0.254 68.598 68.868 -0.026 0.000 0.879 69 T HN 0.722 nan 8.240 nan 0.000 0.467 70 E N 1.108 121.300 120.200 -0.015 0.000 2.086 70 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 70 E C 0.327 176.942 176.600 0.025 0.000 0.975 70 E CA 0.667 57.058 56.400 -0.016 0.000 0.813 70 E CB 0.061 29.751 29.700 -0.017 0.000 0.768 70 E HN 0.449 nan 8.360 nan 0.000 0.457 71 D N -0.287 120.150 120.400 0.061 0.000 2.210 71 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 71 D C -0.857 175.586 176.300 0.237 0.000 1.062 71 D CA -0.294 53.778 54.000 0.121 0.000 0.891 71 D CB 1.312 42.167 40.800 0.091 0.000 1.186 71 D HN -0.064 nan 8.370 nan 0.000 0.432 72 F N 2.711 122.709 119.950 0.081 0.000 2.708 72 F HA 0.227 4.754 4.527 -0.000 0.000 0.344 72 F C -2.571 173.435 175.800 0.344 0.000 1.447 72 F CA -2.478 55.608 58.000 0.145 0.000 1.140 72 F CB 1.005 40.049 39.000 0.073 0.000 1.657 72 F HN -0.024 nan 8.300 nan 0.000 0.598 73 P HA 0.092 nan 4.420 nan 0.000 0.268 73 P C -0.743 176.376 177.300 -0.301 0.000 1.204 73 P CA -0.034 63.048 63.100 -0.030 0.000 0.768 73 P CB 1.677 33.347 31.700 -0.050 0.000 0.842 74 L N 4.231 125.143 121.223 -0.518 0.000 2.287 74 L HA 0.514 4.854 4.340 -0.000 0.000 0.287 74 L C 0.055 176.627 176.870 -0.497 0.000 1.022 74 L CA -0.559 53.794 54.840 -0.813 0.000 0.814 74 L CB 0.890 41.895 42.059 -1.757 0.000 1.217 74 L HN 0.308 nan 8.230 nan 0.000 0.420 75 R N 4.271 124.581 120.500 -0.316 0.000 2.562 75 R HA 0.707 5.047 4.340 -0.000 0.000 0.298 75 R C -1.688 174.522 176.300 -0.151 0.000 0.961 75 R CA -0.776 55.194 56.100 -0.217 0.000 0.881 75 R CB 1.195 31.394 30.300 -0.169 0.000 1.159 75 R HN 0.594 nan 8.270 nan 0.000 0.450 76 L N 6.036 127.158 121.223 -0.167 0.000 2.277 76 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 76 L C 0.942 177.723 176.870 -0.147 0.000 1.028 76 L CA 0.003 54.732 54.840 -0.185 0.000 0.835 76 L CB 1.423 43.358 42.059 -0.206 0.000 1.215 76 L HN 0.760 nan 8.230 nan 0.000 0.425 77 L N 0.426 121.569 121.223 -0.133 0.000 1.961 77 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 77 L C 1.042 177.858 176.870 -0.091 0.000 1.072 77 L CA 1.189 55.970 54.840 -0.099 0.000 0.749 77 L CB -0.208 41.801 42.059 -0.083 0.000 0.889 77 L HN 0.600 nan 8.230 nan 0.000 0.432 78 S N -0.197 115.443 115.700 -0.100 0.000 2.594 78 S HA 0.605 5.075 4.470 -0.000 0.000 0.322 78 S C -0.115 174.428 174.600 -0.096 0.000 1.085 78 S CA -0.943 57.209 58.200 -0.081 0.000 1.116 78 S CB 0.801 63.962 63.200 -0.065 0.000 0.979 78 S HN 0.254 nan 8.310 nan 0.000 0.465 79 A N 3.869 126.642 122.820 -0.080 0.000 2.561 79 A HA 0.582 4.902 4.320 -0.000 0.000 0.234 79 A C 0.554 178.108 177.584 -0.049 0.000 1.055 79 A CA 0.320 52.315 52.037 -0.070 0.000 0.756 79 A CB -0.089 18.886 19.000 -0.042 0.000 0.986 79 A HN 1.298 nan 8.150 nan 0.000 0.505 80 A N 3.145 125.941 122.820 -0.039 0.000 2.435 80 A HA 0.768 5.088 4.320 -0.000 0.000 0.304 80 A C -2.168 175.432 177.584 0.026 0.000 1.064 80 A CA -1.592 50.436 52.037 -0.014 0.000 0.727 80 A CB 1.169 20.149 19.000 -0.033 0.000 1.284 80 A HN 0.460 nan 8.150 nan 0.000 0.415 81 P HA -0.126 nan 4.420 nan 0.000 0.220 81 P C 1.463 178.808 177.300 0.076 0.000 1.148 81 P CA 1.951 65.089 63.100 0.063 0.000 0.803 81 P CB 0.164 31.898 31.700 0.057 0.000 0.782 82 S N -1.195 114.543 115.700 0.063 0.000 2.515 82 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 82 S C 1.659 176.322 174.600 0.106 0.000 0.987 82 S CA 0.575 58.819 58.200 0.074 0.000 0.936 82 S CB -0.934 62.301 63.200 0.057 0.000 0.766 82 S HN 0.226 nan 8.310 nan 0.000 0.528 83 Q N 1.214 121.087 119.800 0.122 0.000 2.320 83 Q HA 0.145 4.485 4.340 -0.000 0.000 0.201 83 Q C -0.392 175.773 176.000 0.275 0.000 0.910 83 Q CA 0.035 55.972 55.803 0.224 0.000 0.946 83 Q CB 0.132 28.969 28.738 0.166 0.000 1.062 83 Q HN 0.433 nan 8.270 nan 0.000 0.503 84 T N 0.892 115.555 114.554 0.182 0.000 2.784 84 T HA 0.226 4.576 4.350 -0.000 0.000 0.291 84 T C -0.133 174.650 174.700 0.138 0.000 0.942 84 T CA 0.236 62.445 62.100 0.181 0.000 1.161 84 T CB 0.633 69.588 68.868 0.145 0.000 0.885 84 T HN 0.065 nan 8.240 nan 0.000 0.534 85 S N 2.260 118.044 115.700 0.140 0.000 2.663 85 S HA 0.429 4.899 4.470 -0.000 0.000 0.264 85 S C -1.525 173.017 174.600 -0.096 0.000 1.112 85 S CA -0.819 57.340 58.200 -0.068 0.000 0.823 85 S CB 0.740 63.746 63.200 -0.324 0.000 1.111 85 S HN 0.393 nan 8.310 nan 0.000 0.476 86 V N 3.036 122.832 119.914 -0.197 0.000 2.407 86 V HA 0.513 4.632 4.120 -0.000 0.000 0.278 86 V C -1.221 174.674 176.094 -0.331 0.000 1.037 86 V CA -0.241 61.938 62.300 -0.202 0.000 0.900 86 V CB 0.406 32.125 31.823 -0.173 0.000 0.983 86 V HN 0.727 nan 8.190 nan 0.000 0.459 87 Y N 4.224 124.386 120.300 -0.229 0.000 2.387 87 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 87 Y C -0.390 175.431 175.900 -0.131 0.000 1.067 87 Y CA -0.900 57.190 58.100 -0.017 0.000 1.114 87 Y CB 1.651 40.159 38.460 0.080 0.000 1.208 87 Y HN 0.492 nan 8.280 nan 0.000 0.458 88 F N 1.429 121.708 119.950 0.549 0.000 2.529 88 F HA 0.462 4.989 4.527 -0.000 0.000 0.320 88 F C -0.340 175.520 175.800 0.101 0.000 1.118 88 F CA -1.078 57.143 58.000 0.368 0.000 0.915 88 F CB 1.321 40.569 39.000 0.413 0.000 1.161 88 F HN 0.454 nan 8.300 nan 0.000 0.445 89 c N 3.480 121.965 118.600 -0.192 0.000 2.350 89 c HA 0.930 5.500 4.570 -0.000 0.000 0.348 89 c C -0.257 173.640 174.090 -0.322 0.000 1.260 89 c CA -0.150 55.699 56.329 -0.800 0.000 1.966 89 c CB -0.682 41.146 42.510 -1.137 0.000 2.380 89 c HN 0.919 nan 8.230 nan 0.000 0.535 90 A N 4.625 127.214 122.820 -0.385 0.000 2.427 90 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 90 A C -0.362 177.052 177.584 -0.284 0.000 1.036 90 A CA -0.122 51.627 52.037 -0.480 0.000 0.701 90 A CB 1.448 19.918 19.000 -0.883 0.000 1.250 90 A HN 1.498 nan 8.150 nan 0.000 0.412 91 S N 0.957 116.541 115.700 -0.194 0.000 2.671 91 S HA 0.968 5.438 4.470 -0.000 0.000 0.299 91 S C -0.249 174.225 174.600 -0.209 0.000 1.116 91 S CA 0.114 58.231 58.200 -0.137 0.000 0.912 91 S CB 1.730 64.878 63.200 -0.086 0.000 1.130 91 S HN 2.392 nan 8.310 nan 0.000 0.501 92 S N -0.286 115.197 115.700 -0.362 0.000 2.611 92 S HA 0.533 5.002 4.470 -0.000 0.000 0.270 92 S C -1.557 172.820 174.600 -0.372 0.000 1.131 92 S CA -0.935 56.913 58.200 -0.586 0.000 0.826 92 S CB -0.283 62.803 63.200 -0.189 0.000 1.095 92 S HN 0.690 nan 8.310 nan 0.000 0.461 93 Y N 0.335 120.598 120.300 -0.062 0.000 2.385 93 Y HA 0.355 4.905 4.550 -0.000 0.000 0.346 93 Y C 1.548 177.466 175.900 0.031 0.000 1.270 93 Y CA 0.320 58.510 58.100 0.150 0.000 1.472 93 Y CB 0.663 39.224 38.460 0.168 0.000 1.354 93 Y HN 0.555 nan 8.280 nan 0.000 0.611 94 V N 1.478 121.531 119.914 0.231 0.000 3.249 94 V HA 0.446 4.566 4.120 -0.000 0.000 0.338 94 V C 0.367 176.506 176.094 0.075 0.000 1.363 94 V CA 1.094 63.454 62.300 0.100 0.000 1.205 94 V CB -0.814 31.077 31.823 0.113 0.000 1.164 94 V HN 0.888 nan 8.190 nan 0.000 0.458 95 G N -0.120 108.746 108.800 0.109 0.000 2.731 95 G HA2 0.354 4.314 3.960 -0.000 0.000 0.309 95 G HA3 0.354 4.314 3.960 -0.000 0.000 0.309 95 G C 0.026 174.936 174.900 0.016 0.000 1.273 95 G CA 0.064 45.188 45.100 0.039 0.000 0.798 95 G HN 0.470 nan 8.290 nan 0.000 0.509 96 N N -1.325 117.349 118.700 -0.043 0.000 1.109 96 N HA -0.341 4.399 4.740 -0.000 0.000 0.118 96 N C 1.335 176.836 175.510 -0.015 0.000 0.684 96 N CA 2.801 55.815 53.050 -0.062 0.000 0.843 96 N CB -1.609 36.787 38.487 -0.151 0.000 1.169 96 N HN 0.735 nan 8.380 nan 0.000 0.616 97 T N 0.219 114.776 114.554 0.006 0.000 2.699 97 T HA 0.089 4.438 4.350 -0.000 0.000 0.268 97 T C 1.445 176.159 174.700 0.023 0.000 1.036 97 T CA 3.871 65.985 62.100 0.024 0.000 1.147 97 T CB -1.507 67.394 68.868 0.056 0.000 0.862 97 T HN 1.579 nan 8.240 nan 0.000 0.446 98 G N 2.056 110.901 108.800 0.075 0.000 2.198 98 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 98 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 98 G C -0.130 174.754 174.900 -0.027 0.000 1.042 98 G CA 0.439 45.556 45.100 0.028 0.000 0.791 98 G HN 0.688 nan 8.290 nan 0.000 0.502 99 E N -0.313 119.892 120.200 0.007 0.000 2.344 99 E HA 0.433 4.783 4.350 -0.000 0.000 0.270 99 E C 0.720 177.161 176.600 -0.266 0.000 1.021 99 E CA -0.703 55.599 56.400 -0.164 0.000 0.887 99 E CB 0.288 29.832 29.700 -0.259 0.000 0.997 99 E HN 0.361 nan 8.360 nan 0.000 0.429 100 L N 4.937 125.988 121.223 -0.287 0.000 2.349 100 L HA 0.246 4.585 4.340 -0.000 0.000 0.275 100 L C -0.652 175.995 176.870 -0.372 0.000 1.115 100 L CA -0.234 54.460 54.840 -0.244 0.000 0.820 100 L CB 0.343 42.313 42.059 -0.148 0.000 1.135 100 L HN 0.552 nan 8.230 nan 0.000 0.445 101 F N 2.807 122.653 119.950 -0.174 0.000 2.449 101 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 101 F C -0.157 175.563 175.800 -0.133 0.000 1.127 101 F CA -0.415 57.549 58.000 -0.059 0.000 0.975 101 F CB 1.147 40.129 39.000 -0.031 0.000 1.146 101 F HN 0.127 nan 8.300 nan 0.000 0.444 102 F N 1.149 121.142 119.950 0.071 0.000 2.425 102 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 102 F C 0.999 176.845 175.800 0.077 0.000 1.085 102 F CA -0.638 57.380 58.000 0.030 0.000 1.028 102 F CB 1.312 40.253 39.000 -0.099 0.000 1.177 102 F HN 0.546 nan 8.300 nan 0.000 0.487 103 G N 1.113 110.080 108.800 0.279 0.000 2.621 103 G HA2 0.125 4.085 3.960 -0.000 0.000 0.271 103 G HA3 0.125 4.085 3.960 -0.000 0.000 0.271 103 G C 0.666 175.738 174.900 0.288 0.000 1.236 103 G CA -0.353 44.870 45.100 0.205 0.000 0.958 103 G HN 0.605 nan 8.290 nan 0.000 0.512 104 E N -0.119 120.186 120.200 0.174 0.000 2.077 104 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 104 E C 1.362 178.061 176.600 0.165 0.000 0.989 104 E CA 1.470 57.954 56.400 0.140 0.000 0.800 104 E CB -0.252 29.471 29.700 0.038 0.000 0.746 104 E HN 0.966 nan 8.360 nan 0.000 0.452 105 G N -0.486 108.328 108.800 0.022 0.000 2.428 105 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.681 105 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.681 105 G C -0.922 173.787 174.900 -0.318 0.000 1.340 105 G CA -0.345 44.547 45.100 -0.348 0.000 0.915 105 G HN 0.045 nan 8.290 nan 0.000 0.645 106 S N 0.379 115.880 115.700 -0.331 0.000 2.779 106 S HA 0.626 5.096 4.470 -0.000 0.000 0.293 106 S C -0.193 174.278 174.600 -0.215 0.000 1.150 106 S CA -0.820 57.227 58.200 -0.254 0.000 1.057 106 S CB 1.571 64.726 63.200 -0.074 0.000 1.021 106 S HN 0.720 nan 8.310 nan 0.000 0.485 107 R N 1.878 122.150 120.500 -0.380 0.000 2.202 107 R HA 0.562 4.902 4.340 -0.000 0.000 0.334 107 R C -0.797 175.518 176.300 0.026 0.000 1.036 107 R CA -0.407 55.556 56.100 -0.228 0.000 0.878 107 R CB 0.225 30.257 30.300 -0.446 0.000 1.067 107 R HN 0.445 nan 8.270 nan 0.000 0.457 108 L N 1.767 123.113 121.223 0.205 0.000 2.329 108 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 108 L C -0.744 176.300 176.870 0.290 0.000 1.014 108 L CA 0.146 55.143 54.840 0.262 0.000 0.814 108 L CB 2.346 44.541 42.059 0.227 0.000 1.257 108 L HN 0.590 nan 8.230 nan 0.000 0.424 109 T N 3.990 118.673 114.554 0.215 0.000 2.965 109 T HA 0.492 4.842 4.350 -0.000 0.000 0.306 109 T C -0.944 173.801 174.700 0.076 0.000 0.991 109 T CA -0.386 61.785 62.100 0.119 0.000 1.001 109 T CB 1.268 70.108 68.868 -0.048 0.000 0.984 109 T HN 0.267 nan 8.240 nan 0.000 0.446 110 V N 5.291 125.263 119.914 0.096 0.000 2.394 110 V HA 0.586 4.706 4.120 -0.000 0.000 0.282 110 V C -0.554 175.594 176.094 0.089 0.000 1.031 110 V CA -0.651 61.695 62.300 0.077 0.000 0.881 110 V CB 1.014 32.877 31.823 0.067 0.000 0.982 110 V HN 0.635 nan 8.190 nan 0.000 0.451 111 L N 3.674 124.948 121.223 0.085 0.000 2.279 111 L HA 0.579 4.919 4.340 -0.000 0.000 0.262 111 L C 0.951 177.861 176.870 0.067 0.000 1.019 111 L CA -0.210 54.689 54.840 0.099 0.000 0.823 111 L CB 1.436 43.577 42.059 0.137 0.000 1.358 111 L HN 0.520 nan 8.230 nan 0.000 0.432 112 E N -0.522 119.712 120.200 0.057 0.000 2.460 112 E HA 0.079 4.429 4.350 -0.000 0.000 0.200 112 E C -0.653 175.963 176.600 0.027 0.000 1.011 112 E CA 0.330 56.751 56.400 0.035 0.000 0.912 112 E CB 0.701 30.416 29.700 0.025 0.000 0.953 112 E HN 0.483 nan 8.360 nan 0.000 0.494 113 D N 0.010 120.432 120.400 0.036 0.000 2.763 113 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 113 D C 0.085 176.419 176.300 0.056 0.000 1.334 113 D CA -0.364 53.649 54.000 0.022 0.000 0.950 113 D CB 1.447 42.242 40.800 -0.008 0.000 1.433 113 D HN -0.098 nan 8.370 nan 0.000 0.580 114 L N 3.595 124.871 121.223 0.088 0.000 2.650 114 L HA 0.054 4.394 4.340 -0.000 0.000 0.235 114 L C 2.133 179.150 176.870 0.245 0.000 1.149 114 L CA 0.263 55.210 54.840 0.177 0.000 0.887 114 L CB -0.232 41.972 42.059 0.242 0.000 1.021 114 L HN 0.385 nan 8.230 nan 0.000 0.441 115 K N -0.722 119.721 120.400 0.071 0.000 2.432 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.196 115 K C 0.967 177.483 176.600 -0.140 0.000 1.038 115 K CA 0.983 57.261 56.287 -0.015 0.000 0.986 115 K CB -0.177 32.227 32.500 -0.159 0.000 0.782 115 K HN 0.398 nan 8.250 nan 0.000 0.485 116 N N 0.918 119.561 118.700 -0.094 0.000 2.398 116 N HA 0.039 4.778 4.740 -0.000 0.000 0.188 116 N C -0.895 174.556 175.510 -0.099 0.000 1.122 116 N CA -0.317 52.636 53.050 -0.162 0.000 0.866 116 N CB 0.721 39.121 38.487 -0.146 0.000 0.970 116 N HN -0.062 nan 8.380 nan 0.000 0.462 117 V N 2.083 121.955 119.914 -0.070 0.000 2.385 117 V HA 0.271 4.391 4.120 -0.000 0.000 0.269 117 V C -0.576 175.408 176.094 -0.183 0.000 1.043 117 V CA -0.078 62.300 62.300 0.129 0.000 0.906 117 V CB -0.102 31.822 31.823 0.167 0.000 0.995 117 V HN 0.030 nan 8.190 nan 0.000 0.467 118 F N 6.574 126.660 119.950 0.227 0.000 2.546 118 F HA 0.659 5.186 4.527 -0.000 0.000 0.320 118 F C -2.146 173.462 175.800 -0.321 0.000 1.076 118 F CA -2.518 55.491 58.000 0.015 0.000 0.928 118 F CB 2.375 41.392 39.000 0.028 0.000 1.189 118 F HN 0.299 nan 8.300 nan 0.000 0.465 119 P HA 0.308 nan 4.420 nan 0.000 0.278 119 P C -2.837 174.205 177.300 -0.430 0.000 1.266 119 P CA -1.853 60.667 63.100 -0.968 0.000 0.807 119 P CB 0.694 32.096 31.700 -0.497 0.000 1.094 120 P HA 0.330 nan 4.420 nan 0.000 0.281 120 P C -0.693 176.562 177.300 -0.076 0.000 1.264 120 P CA -0.322 62.723 63.100 -0.091 0.000 0.824 120 P CB 1.249 32.840 31.700 -0.181 0.000 1.092 121 E N -0.088 120.111 120.200 -0.001 0.000 2.183 121 E HA 0.466 4.816 4.350 -0.000 0.000 0.271 121 E C -0.933 175.667 176.600 0.000 0.000 0.919 121 E CA -1.005 55.388 56.400 -0.012 0.000 0.781 121 E CB 1.961 31.661 29.700 -0.000 0.000 1.140 121 E HN 0.157 nan 8.360 nan 0.000 0.402 122 V N 1.503 121.399 119.914 -0.029 0.000 2.540 122 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 122 V C -0.511 175.554 176.094 -0.048 0.000 1.035 122 V CA -0.710 61.567 62.300 -0.038 0.000 0.873 122 V CB 1.566 33.336 31.823 -0.088 0.000 0.992 122 V HN 0.773 nan 8.190 nan 0.000 0.428 123 A N 3.902 126.699 122.820 -0.038 0.000 2.449 123 A HA 0.903 5.223 4.320 -0.000 0.000 0.302 123 A C -1.187 176.273 177.584 -0.206 0.000 1.048 123 A CA -0.593 51.348 52.037 -0.161 0.000 0.708 123 A CB 2.051 20.916 19.000 -0.225 0.000 1.274 123 A HN 0.636 nan 8.150 nan 0.000 0.410 124 V N 1.870 121.608 119.914 -0.293 0.000 2.483 124 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 124 V C -1.163 174.735 176.094 -0.328 0.000 1.035 124 V CA -0.208 62.014 62.300 -0.131 0.000 0.896 124 V CB 1.120 32.956 31.823 0.023 0.000 0.986 124 V HN 0.683 nan 8.190 nan 0.000 0.447 125 F N 2.256 122.258 119.950 0.087 0.000 2.444 125 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 125 F C 0.679 176.463 175.800 -0.027 0.000 1.121 125 F CA -0.713 57.312 58.000 0.040 0.000 0.997 125 F CB 1.188 40.203 39.000 0.025 0.000 1.130 125 F HN 0.459 nan 8.300 nan 0.000 0.454 126 E N 3.959 124.210 120.200 0.084 0.000 2.366 126 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 126 E C -2.225 174.219 176.600 -0.260 0.000 1.051 126 E CA -1.828 54.495 56.400 -0.128 0.000 0.884 126 E CB 0.268 30.026 29.700 0.097 0.000 1.006 126 E HN 0.265 nan 8.360 nan 0.000 0.417 127 P HA -0.028 nan 4.420 nan 0.000 0.267 127 P C -0.783 176.344 177.300 -0.288 0.000 1.200 127 P CA 0.171 62.950 63.100 -0.534 0.000 0.772 127 P CB 0.560 31.701 31.700 -0.933 0.000 0.855 128 S N 1.005 116.605 115.700 -0.168 0.000 2.576 128 S HA -0.009 4.461 4.470 -0.000 0.000 0.276 128 S C 1.416 175.997 174.600 -0.032 0.000 1.339 128 S CA -0.476 57.683 58.200 -0.069 0.000 1.039 128 S CB 0.493 63.660 63.200 -0.054 0.000 0.902 128 S HN 0.586 nan 8.310 nan 0.000 0.516 129 E N 2.540 122.753 120.200 0.022 0.000 2.110 129 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 129 E C 2.006 178.630 176.600 0.040 0.000 0.988 129 E CA 1.180 57.613 56.400 0.055 0.000 0.804 129 E CB -0.191 29.547 29.700 0.063 0.000 0.745 129 E HN 0.747 nan 8.360 nan 0.000 0.458 130 A N 1.670 124.501 122.820 0.018 0.000 1.865 130 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 130 A C 2.136 179.739 177.584 0.031 0.000 1.191 130 A CA 1.917 53.962 52.037 0.012 0.000 0.623 130 A CB -0.808 18.177 19.000 -0.025 0.000 0.826 130 A HN 0.518 nan 8.150 nan 0.000 0.444 131 E N -0.305 119.896 120.200 0.001 0.000 2.077 131 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 131 E C 1.905 178.529 176.600 0.040 0.000 0.989 131 E CA 1.325 57.733 56.400 0.014 0.000 0.800 131 E CB -0.244 29.428 29.700 -0.047 0.000 0.746 131 E HN 0.669 nan 8.360 nan 0.000 0.452 132 I N 1.101 121.686 120.570 0.024 0.000 2.361 132 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 132 I C 2.555 178.716 176.117 0.073 0.000 1.133 132 I CA 1.447 62.778 61.300 0.053 0.000 1.413 132 I CB -0.185 37.866 38.000 0.086 0.000 1.073 132 I HN 0.209 nan 8.210 nan 0.000 0.424 133 S N -1.268 114.481 115.700 0.082 0.000 2.456 133 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 133 S C 1.861 176.511 174.600 0.083 0.000 1.035 133 S CA 0.370 58.617 58.200 0.077 0.000 0.940 133 S CB -0.482 62.763 63.200 0.075 0.000 0.799 133 S HN 0.493 nan 8.310 nan 0.000 0.508 134 H N 1.045 120.120 119.070 0.007 0.000 2.529 134 H HA 0.250 4.806 4.556 -0.000 0.000 0.277 134 H C 1.009 176.336 175.328 -0.001 0.000 0.999 134 H CA 1.687 57.736 56.048 0.002 0.000 1.256 134 H CB 0.227 29.987 29.762 -0.004 0.000 1.402 134 H HN 0.435 nan 8.280 nan 0.000 0.566 135 T N -1.148 113.430 114.554 0.041 0.000 3.028 135 T HA 0.048 4.398 4.350 -0.000 0.000 0.262 135 T C 0.199 174.901 174.700 0.004 0.000 0.916 135 T CA -0.008 62.094 62.100 0.004 0.000 0.873 135 T CB 0.594 69.494 68.868 0.054 0.000 1.232 135 T HN 0.273 nan 8.240 nan 0.000 0.529 136 Q N 0.628 120.443 119.800 0.024 0.000 2.481 136 Q HA -0.177 4.163 4.340 -0.000 0.000 0.272 136 Q C -0.520 175.506 176.000 0.042 0.000 1.157 136 Q CA 0.951 56.777 55.803 0.039 0.000 0.935 136 Q CB -0.898 27.857 28.738 0.029 0.000 1.338 136 Q HN 0.495 nan 8.270 nan 0.000 0.494 137 K N -0.849 119.567 120.400 0.027 0.000 2.466 137 K HA 0.862 5.182 4.320 -0.000 0.000 0.260 137 K C -1.184 175.399 176.600 -0.028 0.000 1.011 137 K CA -0.295 55.997 56.287 0.008 0.000 0.871 137 K CB 2.089 34.580 32.500 -0.015 0.000 1.404 137 K HN 0.071 nan 8.250 nan 0.000 0.450 138 A N 1.035 123.809 122.820 -0.076 0.000 2.442 138 A HA 0.454 4.773 4.320 -0.000 0.000 0.284 138 A C -1.147 176.274 177.584 -0.272 0.000 1.058 138 A CA -0.631 51.278 52.037 -0.214 0.000 0.738 138 A CB 1.219 20.053 19.000 -0.277 0.000 1.242 138 A HN 0.485 nan 8.150 nan 0.000 0.421 139 T N 3.181 117.567 114.554 -0.281 0.000 2.749 139 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 139 T C -0.353 174.160 174.700 -0.311 0.000 0.970 139 T CA -0.093 61.850 62.100 -0.261 0.000 0.980 139 T CB 0.433 69.200 68.868 -0.168 0.000 0.924 139 T HN 0.382 nan 8.240 nan 0.000 0.456 140 L N 4.204 125.222 121.223 -0.341 0.000 2.289 140 L HA 0.603 4.943 4.340 -0.000 0.000 0.285 140 L C 0.022 176.890 176.870 -0.004 0.000 1.049 140 L CA -0.581 54.119 54.840 -0.232 0.000 0.804 140 L CB 1.566 43.447 42.059 -0.297 0.000 1.195 140 L HN 0.550 nan 8.230 nan 0.000 0.428 141 V N 0.738 120.768 119.914 0.193 0.000 2.495 141 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 141 V C -0.455 175.941 176.094 0.504 0.000 1.031 141 V CA -0.806 61.686 62.300 0.320 0.000 0.871 141 V CB 1.427 33.336 31.823 0.143 0.000 0.988 141 V HN 0.894 nan 8.190 nan 0.000 0.432 142 c N 6.623 125.523 118.600 0.500 0.000 2.341 142 c HA 0.845 5.415 4.570 -0.000 0.000 0.338 142 c C -0.507 173.715 174.090 0.220 0.000 1.257 142 c CA -0.375 56.100 56.329 0.243 0.000 1.883 142 c CB 0.580 42.968 42.510 -0.203 0.000 2.334 142 c HN 1.003 nan 8.230 nan 0.000 0.524 143 L N 5.742 127.107 121.223 0.237 0.000 2.377 143 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 143 L C 0.116 177.075 176.870 0.149 0.000 0.991 143 L CA 0.056 55.030 54.840 0.223 0.000 0.851 143 L CB 1.183 43.456 42.059 0.356 0.000 1.218 143 L HN 0.897 nan 8.230 nan 0.000 0.420 144 A N 2.969 125.862 122.820 0.123 0.000 2.274 144 A HA 0.840 5.160 4.320 -0.000 0.000 0.309 144 A C -0.163 177.586 177.584 0.274 0.000 1.226 144 A CA -0.032 52.073 52.037 0.113 0.000 0.853 144 A CB 0.432 19.429 19.000 -0.004 0.000 1.146 144 A HN 0.682 nan 8.150 nan 0.000 0.518 145 T N -1.312 113.395 114.554 0.256 0.000 2.900 145 T HA 0.641 4.991 4.350 -0.000 0.000 0.303 145 T C 0.468 175.280 174.700 0.186 0.000 1.142 145 T CA -0.006 62.235 62.100 0.236 0.000 1.007 145 T CB 1.290 70.230 68.868 0.120 0.000 1.156 145 T HN 2.354 nan 8.240 nan 0.000 0.490 146 G N 1.392 110.229 108.800 0.062 0.000 2.225 146 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.264 146 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.264 146 G C -0.253 174.681 174.900 0.058 0.000 1.060 146 G CA 0.281 45.352 45.100 -0.049 0.000 0.833 146 G HN 1.476 nan 8.290 nan 0.000 0.498 147 F N -1.412 118.591 119.950 0.088 0.000 2.507 147 F HA 0.892 5.419 4.527 -0.000 0.000 0.327 147 F C -0.444 175.597 175.800 0.403 0.000 1.068 147 F CA -2.778 55.306 58.000 0.140 0.000 0.965 147 F CB 1.504 40.526 39.000 0.037 0.000 1.192 147 F HN 0.194 nan 8.300 nan 0.000 0.476 148 Y N 3.108 123.690 120.300 0.471 0.000 2.424 148 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 148 Y C -2.968 173.244 175.900 0.520 0.000 1.174 148 Y CA -2.138 56.231 58.100 0.447 0.000 1.060 148 Y CB 2.418 41.041 38.460 0.270 0.000 1.314 148 Y HN 0.547 nan 8.280 nan 0.000 0.439 149 P HA 0.090 nan 4.420 nan 0.000 0.282 149 P C -0.164 177.305 177.300 0.282 0.000 1.287 149 P CA 0.018 62.826 63.100 -0.487 0.000 0.792 149 P CB 0.909 32.201 31.700 -0.681 0.000 1.163 150 D N -1.191 119.362 120.400 0.255 0.000 2.423 150 D HA -0.138 4.502 4.640 -0.000 0.000 0.263 150 D C -0.068 176.468 176.300 0.394 0.000 1.255 150 D CA 0.431 54.582 54.000 0.251 0.000 0.965 150 D CB -1.271 39.342 40.800 -0.312 0.000 0.933 150 D HN 0.307 nan 8.370 nan 0.000 0.507 151 H N -0.179 118.978 119.070 0.145 0.000 2.820 151 H HA 0.291 4.847 4.556 -0.000 0.000 0.248 151 H C -0.023 175.135 175.328 -0.283 0.000 1.714 151 H CA -0.654 55.298 56.048 -0.161 0.000 1.334 151 H CB 0.066 29.716 29.762 -0.188 0.000 1.693 151 H HN -0.002 nan 8.280 nan 0.000 0.548 152 V N -0.249 119.553 119.914 -0.186 0.000 3.078 152 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 152 V C -0.637 175.372 176.094 -0.140 0.000 1.138 152 V CA -1.137 61.037 62.300 -0.209 0.000 1.007 152 V CB 3.050 34.651 31.823 -0.370 0.000 1.045 152 V HN 0.432 nan 8.190 nan 0.000 0.432 153 E N 2.428 122.580 120.200 -0.080 0.000 2.216 153 E HA 0.597 4.947 4.350 -0.000 0.000 0.260 153 E C -1.378 175.215 176.600 -0.012 0.000 0.880 153 E CA -0.476 55.940 56.400 0.028 0.000 0.765 153 E CB 2.693 32.479 29.700 0.144 0.000 1.174 153 E HN 0.786 nan 8.360 nan 0.000 0.417 154 L N 2.733 123.949 121.223 -0.011 0.000 2.329 154 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 154 L C -0.863 175.987 176.870 -0.033 0.000 1.014 154 L CA -0.161 54.644 54.840 -0.058 0.000 0.814 154 L CB 1.128 43.130 42.059 -0.096 0.000 1.257 154 L HN 0.680 nan 8.230 nan 0.000 0.424 155 S N 1.759 117.423 115.700 -0.060 0.000 2.607 155 S HA 0.635 5.105 4.470 -0.000 0.000 0.273 155 S C -1.696 172.840 174.600 -0.106 0.000 1.148 155 S CA -0.850 57.307 58.200 -0.072 0.000 0.833 155 S CB 1.041 64.183 63.200 -0.097 0.000 1.130 155 S HN 0.594 nan 8.310 nan 0.000 0.470 156 W N 0.194 121.400 121.300 -0.157 0.000 2.627 156 W HA 0.714 5.374 4.660 -0.000 0.000 0.339 156 W C -0.777 175.636 176.519 -0.177 0.000 1.058 156 W CA -0.366 56.961 57.345 -0.030 0.000 1.223 156 W CB 1.228 30.654 29.460 -0.057 0.000 1.389 156 W HN 0.534 nan 8.180 nan 0.000 0.541 157 W N 2.216 123.620 121.300 0.172 0.000 2.819 157 W HA 0.633 5.293 4.660 -0.000 0.000 0.337 157 W C -1.436 175.074 176.519 -0.013 0.000 1.077 157 W CA -1.080 56.288 57.345 0.039 0.000 1.226 157 W CB 2.162 31.604 29.460 -0.030 0.000 1.419 157 W HN -0.193 nan 8.180 nan 0.000 0.502 158 V N 4.168 124.153 119.914 0.118 0.000 2.524 158 V HA 0.131 4.251 4.120 -0.000 0.000 0.297 158 V C -0.014 176.078 176.094 -0.003 0.000 1.035 158 V CA -0.938 61.320 62.300 -0.070 0.000 0.867 158 V CB 1.468 33.246 31.823 -0.076 0.000 1.004 158 V HN 0.687 nan 8.190 nan 0.000 0.426 159 N N 4.054 122.727 118.700 -0.046 0.000 2.721 159 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 159 N C 1.204 176.784 175.510 0.116 0.000 1.072 159 N CA 1.702 54.778 53.050 0.043 0.000 0.710 159 N CB -1.073 37.432 38.487 0.030 0.000 0.993 159 N HN 1.576 nan 8.380 nan 0.000 0.547 160 G N -1.636 107.276 108.800 0.185 0.000 2.199 160 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 160 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 160 G C -0.012 175.137 174.900 0.414 0.000 0.982 160 G CA 0.817 46.060 45.100 0.239 0.000 0.632 160 G HN 0.518 nan 8.290 nan 0.000 0.529 161 K N 0.811 121.404 120.400 0.321 0.000 2.221 161 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 161 K C -0.001 176.507 176.600 -0.154 0.000 0.944 161 K CA -0.683 55.712 56.287 0.179 0.000 0.823 161 K CB 2.087 34.632 32.500 0.075 0.000 1.113 161 K HN 0.320 nan 8.250 nan 0.000 0.431 162 E N 2.385 122.234 120.200 -0.586 0.000 2.414 162 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 162 E C -1.131 175.112 176.600 -0.594 0.000 1.000 162 E CA -0.259 55.427 56.400 -1.190 0.000 0.914 162 E CB 0.981 29.962 29.700 -1.198 0.000 0.948 162 E HN 0.230 nan 8.360 nan 0.000 0.444 163 V N 4.726 124.301 119.914 -0.565 0.000 2.919 163 V HA 0.288 4.408 4.120 -0.000 0.000 0.316 163 V C -0.292 175.511 176.094 -0.485 0.000 1.077 163 V CA -0.228 61.866 62.300 -0.343 0.000 0.977 163 V CB 1.844 33.558 31.823 -0.182 0.000 1.039 163 V HN 0.899 nan 8.190 nan 0.000 0.441 164 H N 1.300 120.309 119.070 -0.102 0.000 2.312 164 H HA 0.242 4.798 4.556 -0.000 0.000 0.215 164 H C 1.176 176.459 175.328 -0.075 0.000 0.870 164 H CA 0.670 56.676 56.048 -0.070 0.000 0.982 164 H CB 0.396 30.122 29.762 -0.061 0.000 1.330 164 H HN 0.595 nan 8.280 nan 0.000 0.399 165 S N 0.145 115.866 115.700 0.035 0.000 2.563 165 S HA 0.231 4.701 4.470 -0.000 0.000 0.284 165 S C 1.299 175.852 174.600 -0.078 0.000 1.331 165 S CA 1.040 59.226 58.200 -0.024 0.000 1.047 165 S CB 0.059 63.232 63.200 -0.046 0.000 0.859 165 S HN 0.806 nan 8.310 nan 0.000 0.514 166 G N 2.202 110.955 108.800 -0.078 0.000 2.225 166 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.267 166 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.267 166 G C -0.045 174.759 174.900 -0.160 0.000 1.024 166 G CA 0.344 45.375 45.100 -0.115 0.000 0.784 166 G HN 0.991 nan 8.290 nan 0.000 0.507 167 V N -0.448 119.399 119.914 -0.112 0.000 2.815 167 V HA 0.812 4.931 4.120 -0.000 0.000 0.314 167 V C 0.534 176.625 176.094 -0.005 0.000 1.064 167 V CA -0.304 61.930 62.300 -0.111 0.000 0.952 167 V CB 2.116 33.912 31.823 -0.045 0.000 1.020 167 V HN 1.349 nan 8.190 nan 0.000 0.439 168 C N 1.337 120.664 119.300 0.045 0.000 2.924 168 C HA 0.684 5.144 4.460 -0.000 0.000 0.400 168 C C -0.389 174.675 174.990 0.123 0.000 1.032 168 C CA -0.298 58.764 59.018 0.074 0.000 1.236 168 C CB 0.362 28.124 27.740 0.036 0.000 1.660 168 C HN 0.858 nan 8.230 nan 0.000 0.510 169 T N 3.720 118.355 114.554 0.135 0.000 2.859 169 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 169 T C -0.357 174.405 174.700 0.103 0.000 1.005 169 T CA -0.063 62.123 62.100 0.142 0.000 1.025 169 T CB 1.093 70.049 68.868 0.147 0.000 0.977 169 T HN 0.772 nan 8.240 nan 0.000 0.458 170 D N 4.259 124.719 120.400 0.101 0.000 2.533 170 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 170 D C -1.070 175.278 176.300 0.079 0.000 1.137 170 D CA -1.098 52.952 54.000 0.084 0.000 0.867 170 D CB 0.969 41.824 40.800 0.092 0.000 1.170 170 D HN 0.301 nan 8.370 nan 0.000 0.474 171 P HA -0.113 nan 4.420 nan 0.000 0.230 171 P C 0.145 177.478 177.300 0.055 0.000 1.158 171 P CA 0.840 63.973 63.100 0.055 0.000 0.769 171 P CB 0.744 32.468 31.700 0.041 0.000 0.807 172 Q N -0.683 119.154 119.800 0.061 0.000 2.527 172 Q HA 0.386 4.726 4.340 -0.000 0.000 0.280 172 Q C -2.943 173.101 176.000 0.073 0.000 0.977 172 Q CA -1.677 54.158 55.803 0.054 0.000 0.837 172 Q CB 2.704 31.465 28.738 0.039 0.000 1.454 172 Q HN -0.141 nan 8.270 nan 0.000 0.387 173 P HA 0.439 nan 4.420 nan 0.000 0.284 173 P C -1.450 175.939 177.300 0.149 0.000 1.287 173 P CA -0.613 62.562 63.100 0.125 0.000 0.824 173 P CB 0.766 32.552 31.700 0.143 0.000 1.180 174 L N -2.222 119.112 121.223 0.186 0.000 2.334 174 L HA 0.642 4.982 4.340 -0.000 0.000 0.273 174 L C -0.129 176.865 176.870 0.206 0.000 1.013 174 L CA -0.893 54.052 54.840 0.175 0.000 0.816 174 L CB 0.661 42.781 42.059 0.101 0.000 1.278 174 L HN 0.157 nan 8.230 nan 0.000 0.431 175 K N 1.563 122.052 120.400 0.149 0.000 2.349 175 K HA 0.173 4.493 4.320 -0.000 0.000 0.288 175 K C 0.366 176.937 176.600 -0.050 0.000 1.058 175 K CA -0.089 56.192 56.287 -0.010 0.000 0.953 175 K CB 1.185 33.669 32.500 -0.027 0.000 0.997 175 K HN 0.691 nan 8.250 nan 0.000 0.477 176 E N 2.020 122.154 120.200 -0.110 0.000 2.209 176 E HA -0.201 4.148 4.350 -0.000 0.000 0.196 176 E C -0.120 176.433 176.600 -0.079 0.000 0.993 176 E CA 1.172 57.521 56.400 -0.085 0.000 0.819 176 E CB 0.196 29.828 29.700 -0.114 0.000 0.745 176 E HN 0.473 nan 8.360 nan 0.000 0.477 177 Q N -0.602 119.139 119.800 -0.099 0.000 2.891 177 Q HA 0.142 4.482 4.340 -0.000 0.000 0.242 177 Q C -2.277 173.683 176.000 -0.066 0.000 0.959 177 Q CA -1.474 54.283 55.803 -0.077 0.000 0.707 177 Q CB 1.704 30.388 28.738 -0.089 0.000 1.283 177 Q HN -0.011 nan 8.270 nan 0.000 0.480 178 P HA -0.209 nan 4.420 nan 0.000 0.219 178 P C 1.091 178.385 177.300 -0.010 0.000 1.146 178 P CA 1.273 64.366 63.100 -0.012 0.000 0.808 178 P CB 0.333 32.035 31.700 0.003 0.000 0.779 179 A N -0.951 121.858 122.820 -0.018 0.000 1.969 179 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 179 A C 1.153 178.726 177.584 -0.018 0.000 1.169 179 A CA 0.838 52.867 52.037 -0.014 0.000 0.635 179 A CB -1.170 17.820 19.000 -0.017 0.000 0.810 179 A HN 0.142 nan 8.150 nan 0.000 0.445 180 L N 0.646 121.848 121.223 -0.035 0.000 2.326 180 L HA 0.142 4.482 4.340 -0.000 0.000 0.278 180 L C 1.027 177.877 176.870 -0.032 0.000 1.092 180 L CA -0.199 54.615 54.840 -0.043 0.000 0.810 180 L CB 0.815 42.829 42.059 -0.075 0.000 1.153 180 L HN 0.597 nan 8.230 nan 0.000 0.439 181 N N 0.642 119.335 118.700 -0.012 0.000 2.421 181 N HA -0.059 4.681 4.740 -0.000 0.000 0.201 181 N C -0.507 175.024 175.510 0.035 0.000 1.198 181 N CA -0.029 53.036 53.050 0.025 0.000 0.838 181 N CB 0.065 38.575 38.487 0.037 0.000 1.011 181 N HN 0.720 nan 8.380 nan 0.000 0.463 182 D N -1.214 119.158 120.400 -0.048 0.000 3.279 182 D HA 0.009 4.649 4.640 -0.000 0.000 0.336 182 D C -0.668 175.411 176.300 -0.368 0.000 1.512 182 D CA -0.496 53.412 54.000 -0.153 0.000 0.754 182 D CB -0.349 40.325 40.800 -0.210 0.000 1.278 182 D HN 0.072 nan 8.370 nan 0.000 0.553 183 S N 0.261 115.803 115.700 -0.263 0.000 2.584 183 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 183 S C 0.425 174.755 174.600 -0.449 0.000 1.346 183 S CA -0.459 57.551 58.200 -0.316 0.000 1.018 183 S CB 0.737 63.784 63.200 -0.254 0.000 0.899 183 S HN 0.247 nan 8.310 nan 0.000 0.542 184 R N 1.580 121.871 120.500 -0.349 0.000 2.441 184 R HA 0.332 4.672 4.340 -0.000 0.000 0.284 184 R C -0.934 175.083 176.300 -0.472 0.000 1.070 184 R CA -0.259 55.670 56.100 -0.285 0.000 1.047 184 R CB 0.424 30.622 30.300 -0.172 0.000 1.016 184 R HN 0.568 nan 8.270 nan 0.000 0.477 185 Y N 0.292 120.350 120.300 -0.404 0.000 2.326 185 Y HA 0.518 5.067 4.550 -0.000 0.000 0.324 185 Y C 0.508 176.034 175.900 -0.624 0.000 1.291 185 Y CA -0.594 57.157 58.100 -0.582 0.000 1.348 185 Y CB 1.282 39.282 38.460 -0.766 0.000 1.294 185 Y HN 0.590 nan 8.280 nan 0.000 0.525 186 A N 2.017 124.817 122.820 -0.034 0.000 2.414 186 A HA 0.784 5.104 4.320 -0.000 0.000 0.306 186 A C -2.026 175.717 177.584 0.266 0.000 1.054 186 A CA -0.631 51.493 52.037 0.146 0.000 0.724 186 A CB 1.423 20.474 19.000 0.085 0.000 1.267 186 A HN 0.649 nan 8.150 nan 0.000 0.418 187 L N 1.657 123.088 121.223 0.347 0.000 2.434 187 L HA 0.848 5.188 4.340 -0.000 0.000 0.260 187 L C -0.284 176.695 176.870 0.181 0.000 0.983 187 L CA 0.165 55.165 54.840 0.268 0.000 0.820 187 L CB 2.439 44.690 42.059 0.320 0.000 1.361 187 L HN 1.004 nan 8.230 nan 0.000 0.410 188 S N 1.796 117.582 115.700 0.143 0.000 2.548 188 S HA 0.928 5.398 4.470 -0.000 0.000 0.286 188 S C -0.814 173.877 174.600 0.153 0.000 1.098 188 S CA -0.579 57.700 58.200 0.133 0.000 0.930 188 S CB 1.754 65.014 63.200 0.100 0.000 1.070 188 S HN 0.851 nan 8.310 nan 0.000 0.480 189 S N 0.370 116.199 115.700 0.216 0.000 2.579 189 S HA 0.808 5.278 4.470 -0.000 0.000 0.272 189 S C -1.680 173.181 174.600 0.435 0.000 1.141 189 S CA -0.832 57.561 58.200 0.323 0.000 0.843 189 S CB 1.194 64.636 63.200 0.403 0.000 1.122 189 S HN 0.774 nan 8.310 nan 0.000 0.468 190 R N 1.148 121.818 120.500 0.283 0.000 2.740 190 R HA 0.770 5.110 4.340 -0.000 0.000 0.282 190 R C -1.547 174.542 176.300 -0.352 0.000 0.969 190 R CA -0.694 55.423 56.100 0.029 0.000 0.918 190 R CB 1.368 31.647 30.300 -0.034 0.000 1.175 190 R HN 0.437 nan 8.270 nan 0.000 0.464 191 L N 1.143 121.967 121.223 -0.665 0.000 2.404 191 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 191 L C -1.142 175.441 176.870 -0.479 0.000 0.980 191 L CA -0.357 53.967 54.840 -0.860 0.000 0.836 191 L CB 1.405 42.510 42.059 -1.590 0.000 1.238 191 L HN 0.451 nan 8.230 nan 0.000 0.408 192 R N 4.083 124.393 120.500 -0.316 0.000 2.338 192 R HA 0.781 5.121 4.340 -0.000 0.000 0.317 192 R C -0.722 175.488 176.300 -0.151 0.000 0.968 192 R CA -0.407 55.571 56.100 -0.204 0.000 0.849 192 R CB 1.940 32.152 30.300 -0.147 0.000 1.128 192 R HN 0.610 nan 8.270 nan 0.000 0.448 193 V N -0.901 118.962 119.914 -0.085 0.000 3.164 193 V HA 0.644 4.763 4.120 -0.000 0.000 0.313 193 V C 0.172 176.293 176.094 0.045 0.000 1.188 193 V CA -1.021 61.273 62.300 -0.009 0.000 1.058 193 V CB 1.780 33.730 31.823 0.212 0.000 1.110 193 V HN 0.787 nan 8.190 nan 0.000 0.453 194 S N 0.419 116.180 115.700 0.102 0.000 2.586 194 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 194 S C 1.264 176.000 174.600 0.226 0.000 1.281 194 S CA 0.019 58.295 58.200 0.127 0.000 1.035 194 S CB 1.190 64.457 63.200 0.112 0.000 0.962 194 S HN 1.917 nan 8.310 nan 0.000 0.512 195 A N 2.254 125.177 122.820 0.172 0.000 1.884 195 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 195 A C 2.384 180.125 177.584 0.262 0.000 1.197 195 A CA 2.631 54.797 52.037 0.214 0.000 0.637 195 A CB -2.039 17.047 19.000 0.143 0.000 0.827 195 A HN 1.106 nan 8.150 nan 0.000 0.450 196 T N -2.331 112.345 114.554 0.204 0.000 2.778 196 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 196 T C 1.547 176.377 174.700 0.217 0.000 1.050 196 T CA 1.912 64.118 62.100 0.177 0.000 1.137 196 T CB -0.429 68.522 68.868 0.138 0.000 0.860 196 T HN 0.432 nan 8.240 nan 0.000 0.468 197 F N 0.052 120.096 119.950 0.157 0.000 2.234 197 F HA 0.156 4.683 4.527 -0.000 0.000 0.296 197 F C 2.120 178.090 175.800 0.283 0.000 1.089 197 F CA 1.101 59.214 58.000 0.187 0.000 1.343 197 F CB -0.338 38.779 39.000 0.195 0.000 1.040 197 F HN 0.361 nan 8.300 nan 0.000 0.498 198 W N 1.418 122.903 121.300 0.307 0.000 2.402 198 W HA -0.166 4.494 4.660 -0.000 0.000 0.286 198 W C 1.423 178.006 176.519 0.106 0.000 1.221 198 W CA 1.314 58.775 57.345 0.194 0.000 1.257 198 W CB -0.382 29.121 29.460 0.072 0.000 1.120 198 W HN 0.159 nan 8.180 nan 0.000 0.551 199 Q N 0.008 119.778 119.800 -0.050 0.000 2.435 199 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 199 Q C -0.053 175.827 176.000 -0.199 0.000 0.956 199 Q CA 0.512 56.209 55.803 -0.175 0.000 0.917 199 Q CB -0.215 28.538 28.738 0.024 0.000 0.997 199 Q HN 0.008 nan 8.270 nan 0.000 0.497 200 D N 0.692 120.975 120.400 -0.195 0.000 2.336 200 D HA 0.056 4.696 4.640 -0.000 0.000 0.249 200 D C -1.914 174.267 176.300 -0.199 0.000 1.213 200 D CA -2.333 51.555 54.000 -0.187 0.000 0.870 200 D CB 1.371 42.035 40.800 -0.228 0.000 1.076 200 D HN -0.132 nan 8.370 nan 0.000 0.483 201 P HA -0.058 nan 4.420 nan 0.000 0.222 201 P C 1.001 178.322 177.300 0.035 0.000 1.147 201 P CA 0.793 63.855 63.100 -0.065 0.000 0.790 201 P CB 0.241 31.905 31.700 -0.060 0.000 0.780 202 R N -1.166 119.320 120.500 -0.023 0.000 2.148 202 R HA 0.007 4.347 4.340 -0.000 0.000 0.227 202 R C 0.369 176.668 176.300 -0.002 0.000 1.103 202 R CA 0.481 56.589 56.100 0.012 0.000 0.983 202 R CB -0.646 29.632 30.300 -0.036 0.000 0.874 202 R HN 0.249 nan 8.270 nan 0.000 0.451 203 N N 1.646 120.265 118.700 -0.136 0.000 2.452 203 N HA -0.048 4.692 4.740 -0.000 0.000 0.266 203 N C -0.836 174.545 175.510 -0.215 0.000 1.175 203 N CA 0.472 53.346 53.050 -0.293 0.000 0.945 203 N CB 0.509 38.617 38.487 -0.632 0.000 1.063 203 N HN 0.239 nan 8.380 nan 0.000 0.472 204 H N 3.498 122.291 119.070 -0.463 0.000 2.551 204 H HA 0.280 4.836 4.556 -0.000 0.000 0.321 204 H C -0.933 174.076 175.328 -0.533 0.000 1.028 204 H CA -0.525 55.148 56.048 -0.624 0.000 1.215 204 H CB 0.401 29.808 29.762 -0.592 0.000 1.414 204 H HN 0.301 nan 8.280 nan 0.000 0.480 205 F N 3.943 123.593 119.950 -0.499 0.000 2.425 205 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 205 F C 0.488 176.075 175.800 -0.355 0.000 1.085 205 F CA -0.780 57.104 58.000 -0.194 0.000 1.028 205 F CB 1.559 40.639 39.000 0.133 0.000 1.177 205 F HN 0.404 nan 8.300 nan 0.000 0.487 206 R N 1.726 122.283 120.500 0.094 0.000 2.535 206 R HA 0.514 4.854 4.340 -0.000 0.000 0.274 206 R C -2.099 174.249 176.300 0.081 0.000 1.090 206 R CA -0.534 55.557 56.100 -0.016 0.000 0.930 206 R CB 1.598 31.803 30.300 -0.158 0.000 1.223 206 R HN 0.880 nan 8.270 nan 0.000 0.441 207 c N 4.536 123.037 118.600 -0.166 0.000 2.255 207 c HA 0.414 4.984 4.570 -0.000 0.000 0.326 207 c C -0.277 173.656 174.090 -0.262 0.000 1.258 207 c CA -0.211 55.817 56.329 -0.502 0.000 1.676 207 c CB 0.785 42.829 42.510 -0.777 0.000 2.314 207 c HN 0.885 nan 8.230 nan 0.000 0.509 208 Q N 4.646 124.363 119.800 -0.138 0.000 2.316 208 Q HA 0.682 5.022 4.340 -0.000 0.000 0.264 208 Q C -1.580 174.369 176.000 -0.085 0.000 0.987 208 Q CA -0.441 55.313 55.803 -0.083 0.000 0.852 208 Q CB 1.629 30.344 28.738 -0.039 0.000 1.287 208 Q HN 0.679 nan 8.270 nan 0.000 0.448 209 V N 4.109 123.947 119.914 -0.125 0.000 2.376 209 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 209 V C -0.621 175.392 176.094 -0.134 0.000 1.015 209 V CA -0.778 61.439 62.300 -0.138 0.000 0.834 209 V CB 1.405 33.121 31.823 -0.178 0.000 1.001 209 V HN 0.766 nan 8.190 nan 0.000 0.428 210 Q N 4.122 123.840 119.800 -0.137 0.000 2.314 210 Q HA 0.443 4.783 4.340 -0.000 0.000 0.257 210 Q C -1.270 174.535 176.000 -0.326 0.000 0.975 210 Q CA -0.038 55.623 55.803 -0.237 0.000 0.933 210 Q CB 1.012 29.610 28.738 -0.233 0.000 1.195 210 Q HN 0.593 nan 8.270 nan 0.000 0.426 211 F N 4.669 124.327 119.950 -0.487 0.000 2.443 211 F HA 0.470 4.997 4.527 -0.000 0.000 0.335 211 F C -1.572 173.911 175.800 -0.529 0.000 1.104 211 F CA -0.917 56.833 58.000 -0.416 0.000 1.013 211 F CB 0.874 39.733 39.000 -0.233 0.000 1.136 211 F HN 0.543 nan 8.300 nan 0.000 0.470 212 Y N 5.439 125.176 120.300 -0.937 0.000 2.478 212 Y HA 0.557 5.107 4.550 -0.000 0.000 0.329 212 Y C 0.578 175.810 175.900 -1.114 0.000 0.967 212 Y CA -0.299 57.357 58.100 -0.739 0.000 1.255 212 Y CB 1.156 39.380 38.460 -0.393 0.000 1.103 212 Y HN 0.770 nan 8.280 nan 0.000 0.497 213 G N 2.045 110.350 108.800 -0.826 0.000 3.407 213 G HA2 0.463 4.423 3.960 -0.000 0.000 0.187 213 G HA3 0.463 4.423 3.960 -0.000 0.000 0.187 213 G C -0.443 174.374 174.900 -0.139 0.000 1.262 213 G CA -0.872 43.939 45.100 -0.483 0.000 0.808 213 G HN 0.351 nan 8.290 nan 0.000 0.687 214 L N 0.867 122.057 121.223 -0.054 0.000 2.472 214 L HA 0.417 4.757 4.340 -0.000 0.000 0.260 214 L C 0.780 177.630 176.870 -0.034 0.000 1.209 214 L CA -0.258 54.557 54.840 -0.042 0.000 0.817 214 L CB 1.332 43.346 42.059 -0.074 0.000 1.106 214 L HN 0.401 nan 8.230 nan 0.000 0.479 215 S N -0.035 115.657 115.700 -0.012 0.000 2.554 215 S HA 0.089 4.559 4.470 -0.000 0.000 0.278 215 S C 0.999 175.595 174.600 -0.006 0.000 1.242 215 S CA -0.640 57.558 58.200 -0.003 0.000 1.051 215 S CB 1.050 64.256 63.200 0.009 0.000 0.986 215 S HN 0.623 nan 8.310 nan 0.000 0.502 216 E N 2.640 122.836 120.200 -0.007 0.000 2.164 216 E HA -0.236 4.114 4.350 -0.000 0.000 0.206 216 E C 0.540 177.145 176.600 0.008 0.000 1.032 216 E CA 1.300 57.697 56.400 -0.005 0.000 0.832 216 E CB -0.205 29.494 29.700 -0.001 0.000 0.742 216 E HN 0.644 nan 8.360 nan 0.000 0.460 217 N N 1.889 120.598 118.700 0.014 0.000 2.994 217 N HA 0.006 4.745 4.740 -0.000 0.000 0.306 217 N C -1.450 174.080 175.510 0.032 0.000 1.348 217 N CA 0.059 53.122 53.050 0.022 0.000 1.109 217 N CB -0.138 38.359 38.487 0.017 0.000 1.415 217 N HN -0.102 nan 8.380 nan 0.000 0.529 218 D N -0.206 120.222 120.400 0.046 0.000 2.457 218 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 218 D C -0.151 176.220 176.300 0.118 0.000 1.041 218 D CA -0.440 53.604 54.000 0.074 0.000 0.861 218 D CB 1.449 42.295 40.800 0.077 0.000 1.394 218 D HN 0.409 nan 8.370 nan 0.000 0.473 219 E N 0.820 121.096 120.200 0.127 0.000 2.354 219 E HA 0.309 4.659 4.350 -0.000 0.000 0.269 219 E C -0.722 176.039 176.600 0.268 0.000 1.036 219 E CA -0.711 55.774 56.400 0.143 0.000 0.876 219 E CB 1.634 31.380 29.700 0.076 0.000 1.009 219 E HN 0.376 nan 8.360 nan 0.000 0.416 220 W N 3.642 124.941 121.300 -0.003 0.000 3.473 220 W HA 0.139 4.799 4.660 -0.000 0.000 0.324 220 W C -1.423 175.093 176.519 -0.004 0.000 1.099 220 W CA -0.466 56.875 57.345 -0.005 0.000 1.277 220 W CB 1.686 31.145 29.460 -0.002 0.000 1.216 220 W HN 0.771 nan 8.180 nan 0.000 0.423 221 T N 0.611 114.886 114.554 -0.465 0.000 3.571 221 T HA 0.078 4.428 4.350 -0.000 0.000 0.292 221 T C 0.477 174.912 174.700 -0.441 0.000 0.994 221 T CA -0.155 61.763 62.100 -0.305 0.000 0.996 221 T CB 0.610 69.388 68.868 -0.149 0.000 1.185 221 T HN 0.426 nan 8.240 nan 0.000 0.482 222 Q N 1.210 120.492 119.800 -0.864 0.000 2.482 222 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 222 Q C 0.751 176.658 176.000 -0.154 0.000 0.961 222 Q CA 0.521 55.980 55.803 -0.573 0.000 0.945 222 Q CB -0.024 28.190 28.738 -0.873 0.000 1.012 222 Q HN 0.704 nan 8.270 nan 0.000 0.515 223 D N -0.635 119.739 120.400 -0.044 0.000 2.078 223 D HA -0.163 4.477 4.640 -0.000 0.000 0.169 223 D C 0.393 176.791 176.300 0.164 0.000 1.364 223 D CA 1.362 55.400 54.000 0.063 0.000 1.286 223 D CB -0.375 40.438 40.800 0.022 0.000 1.274 223 D HN 0.380 nan 8.370 nan 0.000 0.522 224 R N 1.486 122.146 120.500 0.267 0.000 2.527 224 R HA 0.726 5.066 4.340 -0.000 0.000 0.243 224 R C 0.045 176.528 176.300 0.303 0.000 1.206 224 R CA 0.357 56.611 56.100 0.256 0.000 1.134 224 R CB -0.160 30.285 30.300 0.241 0.000 1.347 224 R HN 0.017 nan 8.270 nan 0.000 0.580 225 A N 1.282 124.191 122.820 0.149 0.000 2.520 225 A HA 0.068 4.388 4.320 -0.000 0.000 0.245 225 A C 0.191 177.656 177.584 -0.199 0.000 1.072 225 A CA -0.074 51.976 52.037 0.022 0.000 0.761 225 A CB -0.066 18.929 19.000 -0.008 0.000 1.004 225 A HN 0.665 nan 8.150 nan 0.000 0.499 226 K N 3.902 124.061 120.400 -0.401 0.000 2.419 226 K HA 0.103 4.423 4.320 -0.000 0.000 0.282 226 K C -2.129 174.096 176.600 -0.625 0.000 1.056 226 K CA -1.241 54.473 56.287 -0.955 0.000 1.035 226 K CB 0.314 32.478 32.500 -0.559 0.000 0.921 226 K HN 0.362 nan 8.250 nan 0.000 0.472 227 P HA -0.035 nan 4.420 nan 0.000 0.244 227 P C -0.281 176.971 177.300 -0.080 0.000 1.723 227 P CA -0.145 62.776 63.100 -0.299 0.000 1.110 227 P CB -0.320 31.209 31.700 -0.284 0.000 1.972 228 V N -0.456 119.417 119.914 -0.069 0.000 3.134 228 V HA 0.449 4.569 4.120 -0.000 0.000 0.313 228 V C 0.509 176.650 176.094 0.078 0.000 1.069 228 V CA -0.595 61.693 62.300 -0.020 0.000 1.048 228 V CB 0.144 31.931 31.823 -0.061 0.000 1.119 228 V HN 0.139 nan 8.190 nan 0.000 0.461 229 T N 4.298 118.839 114.554 -0.021 0.000 2.908 229 T HA 0.375 4.724 4.350 -0.000 0.000 0.301 229 T C 0.013 174.688 174.700 -0.041 0.000 1.019 229 T CA 0.473 62.518 62.100 -0.090 0.000 1.152 229 T CB -0.358 68.452 68.868 -0.098 0.000 0.966 229 T HN 1.076 nan 8.240 nan 0.000 0.540 230 Q N 2.039 121.818 119.800 -0.035 0.000 2.869 230 Q HA 0.573 4.913 4.340 -0.000 0.000 0.322 230 Q C -1.918 174.035 176.000 -0.079 0.000 0.832 230 Q CA -1.050 54.726 55.803 -0.044 0.000 0.791 230 Q CB 1.107 29.843 28.738 -0.003 0.000 1.412 230 Q HN 0.539 nan 8.270 nan 0.000 0.483 231 I N 1.363 121.881 120.570 -0.086 0.000 2.465 231 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 231 I C -0.854 175.204 176.117 -0.098 0.000 1.014 231 I CA -1.227 60.008 61.300 -0.109 0.000 1.093 231 I CB 2.111 40.033 38.000 -0.129 0.000 1.267 231 I HN 0.382 nan 8.210 nan 0.000 0.431 232 V N 4.550 124.400 119.914 -0.107 0.000 2.604 232 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 232 V C -0.225 175.799 176.094 -0.116 0.000 1.043 232 V CA -0.386 61.853 62.300 -0.102 0.000 0.888 232 V CB 2.012 33.773 31.823 -0.103 0.000 0.995 232 V HN 0.937 nan 8.190 nan 0.000 0.429 233 S N 2.368 118.006 115.700 -0.104 0.000 2.596 233 S HA 0.975 5.445 4.470 -0.000 0.000 0.270 233 S C -0.835 173.714 174.600 -0.086 0.000 1.155 233 S CA -0.344 57.787 58.200 -0.115 0.000 0.827 233 S CB 2.215 65.334 63.200 -0.135 0.000 1.130 233 S HN 1.643 nan 8.310 nan 0.000 0.467 234 A N 0.866 123.629 122.820 -0.095 0.000 2.475 234 A HA 0.885 5.204 4.320 -0.000 0.000 0.301 234 A C -0.662 176.893 177.584 -0.049 0.000 1.059 234 A CA -0.771 51.231 52.037 -0.060 0.000 0.710 234 A CB 1.466 20.417 19.000 -0.082 0.000 1.288 234 A HN 1.057 nan 8.150 nan 0.000 0.408 235 E N 0.318 120.520 120.200 0.002 0.000 2.431 235 E HA 0.873 5.222 4.350 -0.000 0.000 0.268 235 E C -0.642 176.003 176.600 0.075 0.000 0.953 235 E CA -1.044 55.334 56.400 -0.036 0.000 0.810 235 E CB 2.179 31.798 29.700 -0.135 0.000 1.369 235 E HN 1.561 nan 8.360 nan 0.000 0.440 236 A N 0.284 123.125 122.820 0.034 0.000 2.594 236 A HA 0.485 4.805 4.320 -0.000 0.000 0.296 236 A C -1.897 175.857 177.584 0.284 0.000 1.061 236 A CA -0.835 51.385 52.037 0.305 0.000 0.689 236 A CB 1.074 20.293 19.000 0.365 0.000 1.280 236 A HN 0.581 nan 8.150 nan 0.000 0.406 237 W N 0.884 122.354 121.300 0.284 0.000 2.578 237 W HA 0.568 5.228 4.660 -0.000 0.000 0.364 237 W C 0.815 177.245 176.519 -0.149 0.000 1.144 237 W CA -0.250 57.204 57.345 0.182 0.000 1.242 237 W CB 1.897 31.408 29.460 0.086 0.000 1.382 237 W HN 1.139 nan 8.180 nan 0.000 0.625 238 G N 1.360 110.142 108.800 -0.029 0.000 2.544 238 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 238 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 238 G C -0.625 173.936 174.900 -0.566 0.000 1.247 238 G CA -0.477 44.250 45.100 -0.621 0.000 0.840 238 G HN 0.363 nan 8.290 nan 0.000 0.578 239 R N 0.887 120.878 120.500 -0.848 0.000 2.514 239 R HA 0.428 4.768 4.340 -0.000 0.000 0.296 239 R C 0.618 176.778 176.300 -0.234 0.000 1.012 239 R CA -0.467 55.418 56.100 -0.358 0.000 0.897 239 R CB 2.027 32.250 30.300 -0.129 0.000 1.184 239 R HN 0.542 nan 8.270 nan 0.000 0.440 240 A N 2.350 125.101 122.820 -0.114 0.000 1.970 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 240 A C 0.730 178.323 177.584 0.015 0.000 1.170 240 A CA 1.028 53.038 52.037 -0.045 0.000 0.645 240 A CB -0.233 18.745 19.000 -0.037 0.000 0.816 240 A HN 0.793 nan 8.150 nan 0.000 0.447 241 D N 0.000 120.413 120.400 0.021 0.000 6.856 241 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 241 D CA 0.000 54.030 54.000 0.050 0.000 0.868 241 D CB 0.000 40.822 40.800 0.037 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683