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 3os7_1_D DATA FIRST_RESID 3 DATA SEQUENCE NKDLWIKEEI IWSEHKCIRF AAGGYEALII PDVGGNVVEL KDTNKGVTIL DATA SEQUENCE RTPKKDLKFE DFKNRPQVYG LPVLFPPNRI DDGTFKLGDK TYKFPINEAK DATA SEQUENCE NNNYIHGFIK NSKWTVHKKK IDQDKALVEV VFDFTKENEA YKYFSHEFQF DATA SEQUENCE KLSYELSSKG LKQTTSVVNL SSEEXPLSVG YHSAFNVPFI EGSEDSNCRV DATA SEQUENCE KISIDKFWKQ DSRNLPTGES FAPTGEQKEY LENGVAVASH PIESLFSLKD DATA SEQUENCE IDVNGKTFRG ACIEDASKNT RVVYEXSSEY KYLVIWNDXG DKKYACIEPQ DATA SEQUENCE TSIINSPNVK LDRSVSGFKT LKPNESWSGV CKLYIEN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.573 175.510 0.105 0.000 1.280 3 N CA 0.000 53.092 53.050 0.069 0.000 0.885 3 N CB 0.000 38.519 38.487 0.054 0.000 1.341 4 K N 0.711 121.175 120.400 0.106 0.000 2.439 4 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 4 K C 0.058 176.810 176.600 0.253 0.000 1.041 4 K CA 1.499 57.874 56.287 0.146 0.000 0.970 4 K CB -0.834 31.723 32.500 0.095 0.000 0.773 4 K HN 0.583 nan 8.250 nan 0.000 0.479 5 D N -0.508 120.010 120.400 0.197 0.000 2.388 5 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 5 D C 0.014 176.333 176.300 0.033 0.000 1.133 5 D CA -0.313 53.801 54.000 0.190 0.000 0.831 5 D CB -0.163 40.689 40.800 0.087 0.000 0.962 5 D HN 0.154 nan 8.370 nan 0.000 0.502 6 L N 2.341 123.633 121.223 0.115 0.000 2.294 6 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 6 L C -1.367 175.601 176.870 0.164 0.000 1.015 6 L CA -0.487 54.361 54.840 0.013 0.000 0.831 6 L CB 0.452 42.544 42.059 0.056 0.000 1.217 6 L HN 0.188 nan 8.230 nan 0.000 0.420 7 W N 4.346 125.694 121.300 0.081 0.000 3.057 7 W HA 0.560 5.220 4.660 -0.000 0.000 0.328 7 W C -2.185 174.404 176.519 0.117 0.000 1.232 7 W CA -1.066 56.326 57.345 0.079 0.000 1.187 7 W CB 0.841 30.336 29.460 0.058 0.000 1.417 7 W HN 0.281 nan 8.180 nan 0.000 0.569 8 I N 2.144 123.008 120.570 0.489 0.000 2.499 8 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 8 I C -0.567 175.797 176.117 0.412 0.000 1.048 8 I CA -0.714 60.824 61.300 0.396 0.000 1.062 8 I CB 2.405 40.527 38.000 0.202 0.000 1.238 8 I HN 0.356 nan 8.210 nan 0.000 0.426 9 K N 5.754 126.417 120.400 0.437 0.000 2.397 9 K HA 0.414 4.734 4.320 -0.000 0.000 0.253 9 K C -1.080 175.639 176.600 0.198 0.000 0.932 9 K CA -0.570 55.875 56.287 0.262 0.000 0.795 9 K CB 2.150 34.770 32.500 0.201 0.000 1.159 9 K HN 0.617 nan 8.250 nan 0.000 0.424 10 E N 4.056 124.333 120.200 0.129 0.000 2.156 10 E HA 0.128 4.478 4.350 -0.000 0.000 0.279 10 E C -1.165 175.484 176.600 0.082 0.000 0.965 10 E CA -0.348 56.118 56.400 0.109 0.000 0.789 10 E CB 0.967 30.721 29.700 0.090 0.000 1.098 10 E HN 0.694 nan 8.360 nan 0.000 0.397 11 E N 3.952 124.202 120.200 0.084 0.000 2.458 11 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 11 E C -0.814 175.824 176.600 0.063 0.000 1.004 11 E CA -0.928 55.506 56.400 0.056 0.000 0.823 11 E CB 0.838 30.562 29.700 0.039 0.000 1.396 11 E HN 0.245 nan 8.360 nan 0.000 0.463 12 I N 1.665 122.261 120.570 0.043 0.000 2.353 12 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 12 I C 0.089 176.233 176.117 0.046 0.000 0.992 12 I CA -0.699 60.634 61.300 0.056 0.000 1.268 12 I CB 0.807 38.828 38.000 0.034 0.000 1.387 12 I HN 0.629 nan 8.210 nan 0.000 0.478 13 I N 5.053 125.682 120.570 0.099 0.000 2.828 13 I HA 0.352 4.522 4.170 -0.000 0.000 0.302 13 I C -0.804 175.463 176.117 0.250 0.000 1.101 13 I CA -0.269 61.050 61.300 0.033 0.000 1.031 13 I CB 1.842 39.803 38.000 -0.065 0.000 1.231 13 I HN 0.591 nan 8.210 nan 0.000 0.427 14 W N 6.226 127.582 121.300 0.094 0.000 5.538 14 W HA -0.297 4.363 4.660 -0.000 0.000 0.377 14 W C 1.240 177.822 176.519 0.104 0.000 1.406 14 W CA 1.040 58.464 57.345 0.131 0.000 0.940 14 W CB -2.098 27.491 29.460 0.215 0.000 2.536 14 W HN 0.914 nan 8.180 nan 0.000 1.504 15 S N -2.243 113.577 115.700 0.200 0.000 2.115 15 S HA -0.330 4.140 4.470 -0.000 0.000 0.227 15 S C 0.889 175.504 174.600 0.024 0.000 1.127 15 S CA 2.364 60.620 58.200 0.093 0.000 1.645 15 S CB -0.865 62.387 63.200 0.086 0.000 2.159 15 S HN 0.729 nan 8.310 nan 0.000 0.584 16 E N -0.198 119.984 120.200 -0.030 0.000 2.862 16 E HA 0.219 4.569 4.350 -0.000 0.000 0.204 16 E C -0.357 176.003 176.600 -0.399 0.000 0.966 16 E CA -0.528 55.745 56.400 -0.213 0.000 1.257 16 E CB 0.374 29.897 29.700 -0.295 0.000 1.053 16 E HN 0.603 nan 8.360 nan 0.000 0.487 17 H N 1.519 120.598 119.070 0.015 0.000 2.495 17 H HA 0.401 4.957 4.556 -0.000 0.000 0.348 17 H C -0.621 174.771 175.328 0.106 0.000 1.113 17 H CA -0.808 55.270 56.048 0.049 0.000 1.195 17 H CB 1.809 31.617 29.762 0.077 0.000 1.521 17 H HN -0.018 nan 8.280 nan 0.000 0.509 18 K N 2.198 122.724 120.400 0.209 0.000 2.205 18 K HA 0.349 4.669 4.320 -0.000 0.000 0.279 18 K C -0.012 176.711 176.600 0.206 0.000 1.027 18 K CA -0.335 56.053 56.287 0.167 0.000 0.932 18 K CB 0.736 33.315 32.500 0.132 0.000 1.032 18 K HN 0.588 nan 8.250 nan 0.000 0.466 19 C N 1.075 120.478 119.300 0.172 0.000 2.848 19 C HA 0.690 5.150 4.460 -0.000 0.000 0.317 19 C C -0.628 174.457 174.990 0.158 0.000 1.260 19 C CA -1.177 57.945 59.018 0.174 0.000 1.656 19 C CB 0.538 28.367 27.740 0.148 0.000 2.174 19 C HN 0.588 nan 8.230 nan 0.000 0.479 20 I N 2.138 122.813 120.570 0.176 0.000 2.389 20 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 20 I C 0.133 176.433 176.117 0.306 0.000 0.999 20 I CA -0.179 61.242 61.300 0.201 0.000 1.129 20 I CB 1.198 39.277 38.000 0.132 0.000 1.288 20 I HN 0.861 nan 8.210 nan 0.000 0.444 21 R N 6.679 127.378 120.500 0.331 0.000 2.407 21 R HA 0.697 5.037 4.340 -0.000 0.000 0.303 21 R C -1.514 175.057 176.300 0.451 0.000 0.981 21 R CA -0.386 55.934 56.100 0.366 0.000 0.905 21 R CB 1.310 31.832 30.300 0.370 0.000 1.099 21 R HN 0.473 nan 8.270 nan 0.000 0.459 22 F N 0.883 120.775 119.950 -0.098 0.000 2.601 22 F HA 0.828 5.355 4.527 -0.000 0.000 0.309 22 F C -1.577 173.873 175.800 -0.583 0.000 1.089 22 F CA -1.369 56.453 58.000 -0.298 0.000 0.940 22 F CB 1.610 40.539 39.000 -0.118 0.000 1.273 22 F HN 0.529 nan 8.300 nan 0.000 0.450 23 A N 1.704 124.067 122.820 -0.762 0.000 2.455 23 A HA 1.006 5.326 4.320 -0.000 0.000 0.300 23 A C -1.437 175.867 177.584 -0.467 0.000 1.040 23 A CA -0.219 51.303 52.037 -0.858 0.000 0.697 23 A CB 1.310 19.304 19.000 -1.676 0.000 1.265 23 A HN 2.217 nan 8.150 nan 0.000 0.407 24 A N 0.430 123.111 122.820 -0.231 0.000 2.594 24 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 24 A C 0.681 178.276 177.584 0.017 0.000 1.061 24 A CA 0.189 52.176 52.037 -0.084 0.000 0.689 24 A CB 0.552 19.539 19.000 -0.022 0.000 1.280 24 A HN 2.767 nan 8.150 nan 0.000 0.406 25 G N 0.045 108.864 108.800 0.031 0.000 2.225 25 G HA2 0.185 4.145 3.960 -0.000 0.000 0.267 25 G HA3 0.185 4.145 3.960 -0.000 0.000 0.267 25 G C 1.738 176.673 174.900 0.058 0.000 1.024 25 G CA 1.696 46.842 45.100 0.077 0.000 0.784 25 G HN 2.977 nan 8.290 nan 0.000 0.507 26 G N -2.713 106.079 108.800 -0.014 0.000 2.217 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 26 G C 0.352 175.130 174.900 -0.203 0.000 0.990 26 G CA 0.679 45.709 45.100 -0.117 0.000 0.627 26 G HN 1.220 nan 8.290 nan 0.000 0.522 27 Y N 0.729 120.968 120.300 -0.102 0.000 2.403 27 Y HA 0.689 5.239 4.550 -0.000 0.000 0.323 27 Y C 0.620 176.377 175.900 -0.238 0.000 1.226 27 Y CA -0.333 57.682 58.100 -0.142 0.000 1.235 27 Y CB 1.361 39.738 38.460 -0.138 0.000 1.248 27 Y HN 0.209 nan 8.280 nan 0.000 0.489 28 E N 1.073 121.228 120.200 -0.076 0.000 2.308 28 E HA 0.765 5.115 4.350 -0.000 0.000 0.275 28 E C -1.835 174.566 176.600 -0.333 0.000 0.890 28 E CA -0.825 55.415 56.400 -0.266 0.000 0.754 28 E CB 1.603 31.210 29.700 -0.156 0.000 1.207 28 E HN 0.738 nan 8.360 nan 0.000 0.426 29 A N 3.235 125.681 122.820 -0.623 0.000 2.423 29 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 29 A C -1.833 175.454 177.584 -0.495 0.000 1.104 29 A CA -0.704 50.909 52.037 -0.708 0.000 0.757 29 A CB 1.572 19.819 19.000 -1.255 0.000 1.313 29 A HN 0.447 nan 8.150 nan 0.000 0.423 30 L N 1.278 122.358 121.223 -0.238 0.000 2.438 30 L HA 0.742 5.082 4.340 -0.000 0.000 0.270 30 L C -1.334 175.563 176.870 0.046 0.000 0.972 30 L CA -0.259 54.570 54.840 -0.019 0.000 0.831 30 L CB 1.420 43.449 42.059 -0.050 0.000 1.273 30 L HN 0.730 nan 8.230 nan 0.000 0.405 31 I N 5.298 125.974 120.570 0.177 0.000 2.474 31 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 31 I C -1.081 175.129 176.117 0.155 0.000 1.005 31 I CA -0.756 60.627 61.300 0.137 0.000 1.113 31 I CB 1.608 39.694 38.000 0.144 0.000 1.289 31 I HN 0.479 nan 8.210 nan 0.000 0.436 32 I N 9.077 129.749 120.570 0.170 0.000 2.412 32 I HA 0.292 4.462 4.170 -0.000 0.000 0.279 32 I C -2.013 174.242 176.117 0.231 0.000 1.063 32 I CA -2.216 59.238 61.300 0.257 0.000 1.193 32 I CB 0.432 38.670 38.000 0.397 0.000 1.370 32 I HN 0.366 nan 8.210 nan 0.000 0.479 33 P HA -0.106 nan 4.420 nan 0.000 0.218 33 P C 0.955 178.455 177.300 0.334 0.000 1.149 33 P CA 1.220 64.478 63.100 0.264 0.000 0.817 33 P CB 0.453 32.322 31.700 0.281 0.000 0.785 34 D N -1.219 119.390 120.400 0.348 0.000 2.309 34 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 34 D C 0.279 176.777 176.300 0.329 0.000 0.968 34 D CA 0.912 55.142 54.000 0.382 0.000 0.882 34 D CB 0.001 41.070 40.800 0.447 0.000 0.918 34 D HN 0.049 nan 8.370 nan 0.000 0.503 35 V N -0.247 119.810 119.914 0.238 0.000 2.320 35 V HA 0.461 4.581 4.120 -0.000 0.000 0.268 35 V C 1.018 177.098 176.094 -0.022 0.000 1.021 35 V CA -0.189 62.134 62.300 0.038 0.000 0.813 35 V CB 0.885 32.575 31.823 -0.222 0.000 1.054 35 V HN 0.231 nan 8.190 nan 0.000 0.444 36 G N 2.795 111.605 108.800 0.016 0.000 2.155 36 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.257 36 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.257 36 G C 1.100 175.457 174.900 -0.905 0.000 0.983 36 G CA 0.325 45.270 45.100 -0.259 0.000 0.676 36 G HN 2.191 nan 8.290 nan 0.000 0.528 37 G N -0.748 107.660 108.800 -0.654 0.000 2.305 37 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 37 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 37 G C 0.181 174.943 174.900 -0.229 0.000 1.036 37 G CA 0.817 45.629 45.100 -0.480 0.000 0.887 37 G HN 1.371 nan 8.290 nan 0.000 0.505 38 N N 0.076 118.723 118.700 -0.088 0.000 2.420 38 N HA 0.255 4.995 4.740 -0.000 0.000 0.262 38 N C 0.567 176.094 175.510 0.029 0.000 1.144 38 N CA -0.149 52.912 53.050 0.019 0.000 0.952 38 N CB 1.057 39.630 38.487 0.143 0.000 1.081 38 N HN 0.058 nan 8.380 nan 0.000 0.480 39 V N 5.623 125.498 119.914 -0.064 0.000 2.381 39 V HA -0.018 4.102 4.120 -0.000 0.000 0.257 39 V C 1.630 177.670 176.094 -0.090 0.000 1.057 39 V CA -0.165 62.047 62.300 -0.147 0.000 1.013 39 V CB 0.310 31.890 31.823 -0.406 0.000 1.069 39 V HN 0.608 nan 8.190 nan 0.000 0.484 40 V N 1.563 121.443 119.914 -0.057 0.000 3.608 40 V HA 0.358 4.478 4.120 -0.000 0.000 0.269 40 V C 0.578 176.610 176.094 -0.104 0.000 1.245 40 V CA 0.503 62.769 62.300 -0.057 0.000 1.138 40 V CB -0.171 31.586 31.823 -0.110 0.000 0.841 40 V HN 0.792 nan 8.190 nan 0.000 0.451 41 E N 0.179 120.301 120.200 -0.131 0.000 2.304 41 E HA 0.617 4.967 4.350 -0.000 0.000 0.277 41 E C -2.059 174.439 176.600 -0.170 0.000 0.898 41 E CA -0.775 55.545 56.400 -0.133 0.000 0.764 41 E CB 2.469 32.094 29.700 -0.124 0.000 1.216 41 E HN 0.252 nan 8.360 nan 0.000 0.419 42 L N 5.093 126.236 121.223 -0.134 0.000 2.541 42 L HA 0.485 4.824 4.340 -0.000 0.000 0.266 42 L C -1.695 175.160 176.870 -0.025 0.000 0.966 42 L CA -0.179 54.589 54.840 -0.120 0.000 0.871 42 L CB 1.092 43.070 42.059 -0.136 0.000 1.232 42 L HN 0.554 nan 8.230 nan 0.000 0.408 43 K N 1.656 122.056 120.400 -0.001 0.000 2.480 43 K HA 0.663 4.983 4.320 -0.000 0.000 0.258 43 K C -1.629 174.970 176.600 -0.002 0.000 0.990 43 K CA -0.861 55.436 56.287 0.016 0.000 0.857 43 K CB 2.412 34.904 32.500 -0.014 0.000 1.384 43 K HN 0.346 nan 8.250 nan 0.000 0.446 44 D N 1.764 122.119 120.400 -0.075 0.000 2.420 44 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 44 D C 0.585 176.826 176.300 -0.099 0.000 1.185 44 D CA -0.382 53.499 54.000 -0.197 0.000 0.904 44 D CB 1.628 42.202 40.800 -0.378 0.000 1.102 44 D HN 0.699 nan 8.370 nan 0.000 0.534 45 T N 1.191 115.706 114.554 -0.066 0.000 2.867 45 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 45 T C 1.388 176.070 174.700 -0.031 0.000 1.057 45 T CA 0.645 62.727 62.100 -0.030 0.000 1.136 45 T CB 0.046 68.909 68.868 -0.008 0.000 0.874 45 T HN 0.168 nan 8.240 nan 0.000 0.466 46 N N 1.674 120.346 118.700 -0.046 0.000 2.289 46 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 46 N C 1.643 177.131 175.510 -0.036 0.000 1.016 46 N CA 0.911 53.938 53.050 -0.038 0.000 0.872 46 N CB -0.123 38.339 38.487 -0.041 0.000 0.973 46 N HN 0.592 nan 8.380 nan 0.000 0.433 47 K N -0.415 119.956 120.400 -0.049 0.000 2.379 47 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 47 K C 0.704 177.304 176.600 0.001 0.000 1.031 47 K CA 0.357 56.628 56.287 -0.027 0.000 1.037 47 K CB 0.492 32.967 32.500 -0.041 0.000 0.824 47 K HN 0.131 nan 8.250 nan 0.000 0.516 48 G N 1.766 110.565 108.800 -0.002 0.000 2.176 48 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 48 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 48 G C -0.093 174.837 174.900 0.050 0.000 1.024 48 G CA 0.025 45.134 45.100 0.015 0.000 0.755 48 G HN 0.120 nan 8.290 nan 0.000 0.507 49 V N 0.194 120.144 119.914 0.061 0.000 2.435 49 V HA 0.798 4.918 4.120 -0.000 0.000 0.290 49 V C 0.424 176.575 176.094 0.095 0.000 1.030 49 V CA 0.263 62.644 62.300 0.135 0.000 0.881 49 V CB 1.977 33.884 31.823 0.139 0.000 0.983 49 V HN 0.470 nan 8.190 nan 0.000 0.445 50 T N 5.235 119.871 114.554 0.137 0.000 2.906 50 T HA 0.522 4.872 4.350 -0.000 0.000 0.302 50 T C 0.773 175.545 174.700 0.120 0.000 1.002 50 T CA -0.337 61.816 62.100 0.088 0.000 0.988 50 T CB 0.647 69.546 68.868 0.052 0.000 0.972 50 T HN 0.416 nan 8.240 nan 0.000 0.447 51 I N 4.100 124.709 120.570 0.065 0.000 2.235 51 I HA 0.165 4.335 4.170 -0.000 0.000 0.241 51 I C 0.625 176.766 176.117 0.039 0.000 1.085 51 I CA 0.711 62.050 61.300 0.066 0.000 1.378 51 I CB 0.114 38.126 38.000 0.020 0.000 1.076 51 I HN 0.401 nan 8.210 nan 0.000 0.415 52 L N 1.204 122.380 121.223 -0.078 0.000 2.325 52 L HA 0.324 4.664 4.340 -0.000 0.000 0.279 52 L C 0.568 177.397 176.870 -0.068 0.000 1.054 52 L CA -0.456 54.274 54.840 -0.184 0.000 0.804 52 L CB 0.985 42.905 42.059 -0.232 0.000 1.200 52 L HN 0.132 nan 8.230 nan 0.000 0.436 53 R N 1.604 122.071 120.500 -0.055 0.000 2.421 53 R HA 0.193 4.533 4.340 -0.000 0.000 0.305 53 R C -0.991 175.387 176.300 0.131 0.000 1.039 53 R CA 0.099 56.214 56.100 0.024 0.000 1.003 53 R CB 0.420 30.678 30.300 -0.070 0.000 0.959 53 R HN 0.600 nan 8.270 nan 0.000 0.427 54 T N 7.115 121.727 114.554 0.098 0.000 2.829 54 T HA 0.344 4.694 4.350 -0.000 0.000 0.280 54 T C -2.470 172.134 174.700 -0.161 0.000 0.999 54 T CA -1.526 60.550 62.100 -0.040 0.000 0.983 54 T CB 1.875 70.683 68.868 -0.100 0.000 0.968 54 T HN 0.464 nan 8.240 nan 0.000 0.446 55 P HA 0.126 nan 4.420 nan 0.000 0.264 55 P C -0.054 177.059 177.300 -0.311 0.000 1.183 55 P CA -0.098 62.558 63.100 -0.740 0.000 0.763 55 P CB 0.488 31.698 31.700 -0.818 0.000 0.807 56 K N 2.160 122.465 120.400 -0.159 0.000 2.138 56 K HA 0.061 4.381 4.320 -0.000 0.000 0.251 56 K C 1.677 178.218 176.600 -0.099 0.000 1.015 56 K CA -0.421 55.812 56.287 -0.091 0.000 0.917 56 K CB 0.480 32.970 32.500 -0.018 0.000 1.021 56 K HN 0.425 nan 8.250 nan 0.000 0.485 57 K N 0.779 121.126 120.400 -0.088 0.000 2.211 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 57 K C 0.940 177.529 176.600 -0.020 0.000 1.047 57 K CA 2.023 58.255 56.287 -0.093 0.000 0.935 57 K CB -0.052 32.401 32.500 -0.078 0.000 0.728 57 K HN 0.636 nan 8.250 nan 0.000 0.452 58 D N 1.027 121.437 120.400 0.016 0.000 2.347 58 D HA -0.094 4.546 4.640 -0.000 0.000 0.213 58 D C 0.584 176.949 176.300 0.107 0.000 0.985 58 D CA -0.121 53.914 54.000 0.058 0.000 0.879 58 D CB -0.178 40.649 40.800 0.046 0.000 0.919 58 D HN 0.158 nan 8.370 nan 0.000 0.526 59 L N 1.943 123.236 121.223 0.117 0.000 2.477 59 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 59 L C 0.280 177.340 176.870 0.317 0.000 1.157 59 L CA 0.003 54.943 54.840 0.167 0.000 0.889 59 L CB 0.223 42.344 42.059 0.104 0.000 1.158 59 L HN -0.184 nan 8.230 nan 0.000 0.473 60 K N 4.254 124.771 120.400 0.195 0.000 2.258 60 K HA -0.013 4.307 4.320 -0.000 0.000 0.264 60 K C 0.844 177.379 176.600 -0.108 0.000 1.007 60 K CA -0.147 56.233 56.287 0.155 0.000 0.941 60 K CB 0.591 33.146 32.500 0.092 0.000 0.966 60 K HN 0.584 nan 8.250 nan 0.000 0.480 61 F N 2.250 121.820 119.950 -0.633 0.000 2.091 61 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 61 F C 2.170 177.667 175.800 -0.506 0.000 1.103 61 F CA 1.913 59.244 58.000 -1.116 0.000 1.228 61 F CB 0.025 38.457 39.000 -0.946 0.000 0.984 61 F HN 0.666 nan 8.300 nan 0.000 0.477 62 E N 0.606 120.699 120.200 -0.178 0.000 2.118 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 62 E C 1.831 178.292 176.600 -0.233 0.000 0.992 62 E CA 1.858 58.152 56.400 -0.177 0.000 0.804 62 E CB -0.469 29.232 29.700 0.002 0.000 0.741 62 E HN 0.446 nan 8.360 nan 0.000 0.458 63 D N -0.931 119.378 120.400 -0.151 0.000 2.183 63 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 63 D C 1.608 177.862 176.300 -0.077 0.000 0.969 63 D CA 0.512 54.465 54.000 -0.077 0.000 0.842 63 D CB -0.306 40.499 40.800 0.007 0.000 0.957 63 D HN 0.202 nan 8.370 nan 0.000 0.484 64 F N 2.241 121.976 119.950 -0.357 0.000 2.075 64 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 64 F C 2.155 177.699 175.800 -0.425 0.000 1.113 64 F CA 1.365 59.135 58.000 -0.384 0.000 1.218 64 F CB -0.253 38.388 39.000 -0.599 0.000 0.984 64 F HN -0.233 nan 8.300 nan 0.000 0.472 65 K N 0.071 119.949 120.400 -0.868 0.000 2.103 65 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 65 K C 1.692 178.011 176.600 -0.470 0.000 1.048 65 K CA 1.674 57.468 56.287 -0.822 0.000 0.930 65 K CB -0.263 31.730 32.500 -0.844 0.000 0.716 65 K HN 0.270 nan 8.250 nan 0.000 0.444 66 N N 0.432 118.936 118.700 -0.328 0.000 2.409 66 N HA -0.097 4.643 4.740 -0.000 0.000 0.179 66 N C 0.367 175.773 175.510 -0.172 0.000 1.032 66 N CA 0.729 53.663 53.050 -0.194 0.000 0.898 66 N CB 0.227 38.641 38.487 -0.122 0.000 0.971 66 N HN 0.139 nan 8.380 nan 0.000 0.441 67 R N 0.470 120.856 120.500 -0.190 0.000 2.684 67 R HA 0.157 4.497 4.340 -0.000 0.000 0.252 67 R C -2.267 173.953 176.300 -0.133 0.000 1.628 67 R CA -0.858 55.160 56.100 -0.137 0.000 1.622 67 R CB 0.932 31.205 30.300 -0.046 0.000 1.418 67 R HN -0.049 nan 8.270 nan 0.000 0.697 68 P HA -0.118 nan 4.420 nan 0.000 0.236 68 P C 0.853 178.093 177.300 -0.101 0.000 1.177 68 P CA 0.535 63.442 63.100 -0.322 0.000 0.773 68 P CB 0.398 31.694 31.700 -0.674 0.000 0.878 69 Q N 0.932 120.588 119.800 -0.241 0.000 2.437 69 Q HA -0.023 4.317 4.340 -0.000 0.000 0.210 69 Q C 1.430 177.211 176.000 -0.365 0.000 0.972 69 Q CA 1.291 56.849 55.803 -0.408 0.000 0.903 69 Q CB -1.189 27.088 28.738 -0.769 0.000 0.967 69 Q HN 0.273 nan 8.270 nan 0.000 0.486 70 V N -3.280 116.500 119.914 -0.224 0.000 3.514 70 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 70 V C -0.392 175.323 176.094 -0.632 0.000 1.346 70 V CA -0.541 61.602 62.300 -0.262 0.000 1.156 70 V CB -1.115 30.549 31.823 -0.266 0.000 1.029 70 V HN 0.077 nan 8.190 nan 0.000 0.428 71 Y N 0.112 120.421 120.300 0.015 0.000 2.524 71 Y HA 0.783 5.333 4.550 -0.000 0.000 0.347 71 Y C 1.048 176.959 175.900 0.019 0.000 1.005 71 Y CA -0.186 57.922 58.100 0.013 0.000 1.025 71 Y CB 1.672 40.213 38.460 0.134 0.000 1.275 71 Y HN 0.394 nan 8.280 nan 0.000 0.460 72 G N 1.640 110.499 108.800 0.097 0.000 2.583 72 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 72 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 72 G C -0.872 173.994 174.900 -0.058 0.000 1.203 72 G CA 0.107 45.201 45.100 -0.010 0.000 0.987 72 G HN 0.660 nan 8.290 nan 0.000 0.554 73 L N 1.909 123.140 121.223 0.013 0.000 2.457 73 L HA 0.401 4.741 4.340 -0.000 0.000 0.252 73 L C -2.478 174.539 176.870 0.246 0.000 1.132 73 L CA -1.605 53.299 54.840 0.107 0.000 0.938 73 L CB 2.175 44.261 42.059 0.045 0.000 1.246 73 L HN 0.229 nan 8.230 nan 0.000 0.476 74 P HA 0.111 nan 4.420 nan 0.000 0.292 74 P C -0.229 177.028 177.300 -0.071 0.000 1.326 74 P CA -0.119 63.002 63.100 0.036 0.000 0.787 74 P CB 1.656 33.328 31.700 -0.047 0.000 0.903 75 V N 6.119 125.867 119.914 -0.278 0.000 2.530 75 V HA 0.268 4.388 4.120 -0.000 0.000 0.282 75 V C -0.469 175.352 176.094 -0.454 0.000 1.048 75 V CA -0.268 61.628 62.300 -0.675 0.000 0.997 75 V CB -0.015 31.434 31.823 -0.622 0.000 0.987 75 V HN 0.304 nan 8.190 nan 0.000 0.477 76 L N 7.428 128.402 121.223 -0.416 0.000 2.346 76 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 76 L C -1.021 175.764 176.870 -0.141 0.000 1.006 76 L CA -0.527 54.173 54.840 -0.233 0.000 0.817 76 L CB 1.774 43.761 42.059 -0.120 0.000 1.272 76 L HN 0.698 nan 8.230 nan 0.000 0.421 77 F N 5.591 125.319 119.950 -0.369 0.000 3.361 77 F HA 0.462 4.989 4.527 -0.000 0.000 0.390 77 F C -2.723 172.861 175.800 -0.360 0.000 1.251 77 F CA -1.957 55.813 58.000 -0.382 0.000 1.260 77 F CB 1.255 39.940 39.000 -0.525 0.000 1.847 77 F HN 0.160 nan 8.300 nan 0.000 0.673 78 P HA 0.397 nan 4.420 nan 0.000 0.282 78 P C -3.003 174.247 177.300 -0.083 0.000 1.259 78 P CA -1.977 60.999 63.100 -0.207 0.000 0.826 78 P CB 1.114 32.679 31.700 -0.226 0.000 1.064 79 P HA -0.035 nan 4.420 nan 0.000 0.271 79 P C 0.456 177.763 177.300 0.012 0.000 1.220 79 P CA 0.584 63.712 63.100 0.047 0.000 0.768 79 P CB 0.220 31.939 31.700 0.031 0.000 0.848 80 N N 2.188 120.945 118.700 0.095 0.000 3.558 80 N HA -0.192 4.548 4.740 -0.000 0.000 0.226 80 N C -0.352 174.985 175.510 -0.288 0.000 0.886 80 N CA 0.482 53.416 53.050 -0.193 0.000 0.948 80 N CB -0.504 37.923 38.487 -0.099 0.000 0.896 80 N HN 0.479 nan 8.380 nan 0.000 0.604 81 R N 0.485 120.836 120.500 -0.248 0.000 2.404 81 R HA 0.547 4.887 4.340 -0.000 0.000 0.291 81 R C -0.316 175.902 176.300 -0.136 0.000 1.025 81 R CA -0.493 55.483 56.100 -0.207 0.000 0.991 81 R CB 0.695 30.884 30.300 -0.186 0.000 1.053 81 R HN 0.324 nan 8.270 nan 0.000 0.479 82 I N 2.326 122.867 120.570 -0.049 0.000 2.382 82 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 82 I C -0.205 175.914 176.117 0.004 0.000 1.002 82 I CA -1.054 60.242 61.300 -0.006 0.000 1.135 82 I CB 1.238 39.325 38.000 0.146 0.000 1.288 82 I HN 0.561 nan 8.210 nan 0.000 0.448 83 D N 6.630 127.005 120.400 -0.041 0.000 2.502 83 D HA -0.077 4.563 4.640 -0.000 0.000 0.249 83 D C 0.420 176.710 176.300 -0.017 0.000 1.188 83 D CA 1.026 55.003 54.000 -0.038 0.000 0.890 83 D CB 0.444 41.212 40.800 -0.054 0.000 1.140 83 D HN 0.485 nan 8.370 nan 0.000 0.505 84 D N 3.024 123.418 120.400 -0.010 0.000 3.059 84 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 84 D C 1.027 177.327 176.300 0.000 0.000 1.169 84 D CA 1.408 55.404 54.000 -0.007 0.000 0.902 84 D CB -1.442 39.345 40.800 -0.022 0.000 1.116 84 D HN 0.805 nan 8.370 nan 0.000 0.417 85 G N -0.616 108.209 108.800 0.041 0.000 2.225 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 85 G C 0.280 175.076 174.900 -0.174 0.000 1.024 85 G CA 1.185 46.322 45.100 0.062 0.000 0.784 85 G HN 0.842 nan 8.290 nan 0.000 0.507 86 T N -0.739 113.731 114.554 -0.140 0.000 2.956 86 T HA 0.759 5.109 4.350 -0.000 0.000 0.312 86 T C -0.846 173.816 174.700 -0.064 0.000 1.151 86 T CA 0.044 61.996 62.100 -0.247 0.000 1.024 86 T CB 1.324 70.081 68.868 -0.186 0.000 1.140 86 T HN 1.459 nan 8.240 nan 0.000 0.473 87 F N 0.755 120.582 119.950 -0.204 0.000 2.686 87 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 87 F C -1.316 174.481 175.800 -0.005 0.000 1.128 87 F CA -1.267 56.654 58.000 -0.132 0.000 0.946 87 F CB 1.552 40.425 39.000 -0.211 0.000 1.336 87 F HN 0.544 nan 8.300 nan 0.000 0.457 88 K N 2.115 122.629 120.400 0.189 0.000 2.358 88 K HA 0.682 5.002 4.320 -0.000 0.000 0.260 88 K C -2.185 174.603 176.600 0.313 0.000 0.956 88 K CA -0.872 55.512 56.287 0.163 0.000 0.834 88 K CB 1.856 34.398 32.500 0.070 0.000 1.102 88 K HN 0.806 nan 8.250 nan 0.000 0.431 89 L N 5.079 126.537 121.223 0.391 0.000 2.325 89 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 89 L C 0.473 177.499 176.870 0.261 0.000 1.004 89 L CA 0.919 55.996 54.840 0.396 0.000 0.823 89 L CB 1.143 43.535 42.059 0.555 0.000 1.236 89 L HN 0.952 nan 8.230 nan 0.000 0.415 90 G N 4.353 113.262 108.800 0.180 0.000 2.629 90 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.313 90 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.313 90 G C 0.471 175.421 174.900 0.083 0.000 1.217 90 G CA 0.587 45.757 45.100 0.117 0.000 0.994 90 G HN 0.659 nan 8.290 nan 0.000 0.549 91 D N 1.273 121.708 120.400 0.058 0.000 2.339 91 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 91 D C 1.072 177.365 176.300 -0.010 0.000 1.050 91 D CA 0.753 54.765 54.000 0.020 0.000 0.856 91 D CB 0.414 41.218 40.800 0.007 0.000 0.922 91 D HN 0.485 nan 8.370 nan 0.000 0.518 92 K N 0.730 121.131 120.400 0.003 0.000 2.235 92 K HA 0.288 4.608 4.320 -0.000 0.000 0.266 92 K C -0.841 175.672 176.600 -0.144 0.000 0.980 92 K CA -0.336 55.883 56.287 -0.113 0.000 0.849 92 K CB 1.280 33.682 32.500 -0.164 0.000 1.098 92 K HN -0.302 nan 8.250 nan 0.000 0.445 93 T N 3.981 118.395 114.554 -0.235 0.000 2.767 93 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 93 T C -1.024 173.415 174.700 -0.435 0.000 0.963 93 T CA -0.207 61.749 62.100 -0.240 0.000 1.019 93 T CB 0.126 68.894 68.868 -0.168 0.000 0.923 93 T HN 0.314 nan 8.240 nan 0.000 0.468 94 Y N 2.235 122.204 120.300 -0.552 0.000 2.342 94 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 94 Y C 0.581 176.024 175.900 -0.763 0.000 1.067 94 Y CA -0.736 56.944 58.100 -0.699 0.000 1.128 94 Y CB 1.302 39.018 38.460 -1.239 0.000 1.200 94 Y HN 0.416 nan 8.280 nan 0.000 0.464 95 K N 3.944 124.094 120.400 -0.417 0.000 2.601 95 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 95 K C -2.124 174.431 176.600 -0.075 0.000 0.966 95 K CA -0.455 55.645 56.287 -0.312 0.000 0.827 95 K CB 0.738 33.166 32.500 -0.119 0.000 1.178 95 K HN 0.407 nan 8.250 nan 0.000 0.437 96 F N 2.976 122.855 119.950 -0.117 0.000 2.507 96 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 96 F C -1.947 173.691 175.800 -0.270 0.000 1.068 96 F CA -2.977 54.825 58.000 -0.330 0.000 0.965 96 F CB 0.717 39.344 39.000 -0.621 0.000 1.192 96 F HN 0.378 nan 8.300 nan 0.000 0.476 97 P HA 0.109 nan 4.420 nan 0.000 0.268 97 P C -0.314 177.048 177.300 0.105 0.000 1.205 97 P CA -0.163 62.891 63.100 -0.077 0.000 0.771 97 P CB 0.407 31.993 31.700 -0.189 0.000 0.858 98 I N 4.023 124.644 120.570 0.085 0.000 2.517 98 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 98 I C 1.274 177.430 176.117 0.064 0.000 1.106 98 I CA 0.485 61.844 61.300 0.098 0.000 1.402 98 I CB -0.109 37.916 38.000 0.042 0.000 1.399 98 I HN 0.490 nan 8.210 nan 0.000 0.535 99 N N 4.796 123.517 118.700 0.035 0.000 2.177 99 N HA 0.018 4.758 4.740 -0.000 0.000 0.218 99 N C 0.094 175.534 175.510 -0.116 0.000 1.182 99 N CA -0.103 52.911 53.050 -0.060 0.000 0.882 99 N CB 0.549 38.967 38.487 -0.115 0.000 1.052 99 N HN 0.637 nan 8.380 nan 0.000 0.519 100 E N 0.345 120.484 120.200 -0.101 0.000 2.437 100 E HA 0.478 4.828 4.350 -0.000 0.000 0.238 100 E C -0.086 176.478 176.600 -0.059 0.000 0.969 100 E CA -0.398 55.939 56.400 -0.104 0.000 0.759 100 E CB 1.099 30.709 29.700 -0.151 0.000 1.283 100 E HN 0.215 nan 8.360 nan 0.000 0.416 101 A N 4.711 127.506 122.820 -0.042 0.000 1.873 101 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 101 A C 2.008 179.580 177.584 -0.021 0.000 1.186 101 A CA 1.331 53.354 52.037 -0.023 0.000 0.616 101 A CB -0.162 18.828 19.000 -0.015 0.000 0.823 101 A HN 0.567 nan 8.150 nan 0.000 0.442 102 K N -0.484 119.902 120.400 -0.023 0.000 2.063 102 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 102 K C 0.701 177.289 176.600 -0.021 0.000 1.048 102 K CA 1.707 57.984 56.287 -0.017 0.000 0.928 102 K CB -0.162 32.329 32.500 -0.014 0.000 0.713 102 K HN 0.424 nan 8.250 nan 0.000 0.442 103 N N 1.043 119.724 118.700 -0.033 0.000 2.230 103 N HA -0.051 4.689 4.740 -0.000 0.000 0.202 103 N C -0.530 174.960 175.510 -0.033 0.000 1.119 103 N CA 0.133 53.162 53.050 -0.035 0.000 0.851 103 N CB 0.102 38.560 38.487 -0.048 0.000 0.990 103 N HN 0.226 nan 8.380 nan 0.000 0.497 104 N N 1.497 120.181 118.700 -0.027 0.000 2.696 104 N HA -0.175 4.565 4.740 -0.000 0.000 0.256 104 N C -1.451 174.050 175.510 -0.014 0.000 1.031 104 N CA 0.467 53.507 53.050 -0.016 0.000 0.730 104 N CB -0.922 37.558 38.487 -0.011 0.000 0.894 104 N HN 0.230 nan 8.380 nan 0.000 0.544 105 N N 0.136 118.822 118.700 -0.023 0.000 2.380 105 N HA 0.317 5.057 4.740 -0.000 0.000 0.290 105 N C -1.222 174.303 175.510 0.026 0.000 1.236 105 N CA -0.422 52.620 53.050 -0.013 0.000 0.780 105 N CB 0.612 39.055 38.487 -0.074 0.000 1.438 105 N HN 0.218 nan 8.380 nan 0.000 0.491 106 Y N 0.763 121.045 120.300 -0.029 0.000 2.323 106 Y HA 0.623 5.173 4.550 -0.000 0.000 0.331 106 Y C -0.534 175.307 175.900 -0.098 0.000 1.092 106 Y CA -0.482 57.611 58.100 -0.012 0.000 1.150 106 Y CB 0.680 39.229 38.460 0.149 0.000 1.200 106 Y HN 0.442 nan 8.280 nan 0.000 0.472 107 I N 5.987 126.044 120.570 -0.854 0.000 2.619 107 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 107 I C -0.544 175.129 176.117 -0.740 0.000 1.100 107 I CA -0.394 60.473 61.300 -0.720 0.000 1.043 107 I CB 1.091 38.673 38.000 -0.697 0.000 1.239 107 I HN 0.955 nan 8.210 nan 0.000 0.420 108 H N 3.279 122.131 119.070 -0.362 0.000 4.581 108 H HA -0.175 4.381 4.556 -0.000 0.000 0.115 108 H C 0.604 175.761 175.328 -0.285 0.000 0.667 108 H CA 1.106 56.988 56.048 -0.277 0.000 1.233 108 H CB -1.717 27.900 29.762 -0.242 0.000 0.683 108 H HN 1.266 nan 8.280 nan 0.000 0.567 109 G N -0.166 108.510 108.800 -0.207 0.000 2.757 109 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.638 109 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.638 109 G C 0.516 175.339 174.900 -0.129 0.000 1.344 109 G CA 0.542 45.547 45.100 -0.157 0.000 0.855 109 G HN 0.680 nan 8.290 nan 0.000 0.537 110 F N -1.471 118.436 119.950 -0.072 0.000 2.724 110 F HA 0.390 4.917 4.527 -0.000 0.000 0.306 110 F C 2.288 178.000 175.800 -0.146 0.000 1.100 110 F CA 0.558 58.513 58.000 -0.076 0.000 1.255 110 F CB -0.483 38.512 39.000 -0.008 0.000 1.072 110 F HN 0.593 nan 8.300 nan 0.000 0.589 111 I N 0.887 121.035 120.570 -0.704 0.000 2.493 111 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 111 I C 2.300 178.352 176.117 -0.109 0.000 1.160 111 I CA 1.579 62.540 61.300 -0.566 0.000 1.445 111 I CB -0.693 36.841 38.000 -0.777 0.000 1.086 111 I HN 0.234 nan 8.210 nan 0.000 0.433 112 K N 1.673 121.970 120.400 -0.172 0.000 2.280 112 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 112 K C 0.973 177.498 176.600 -0.124 0.000 1.047 112 K CA 2.115 58.313 56.287 -0.148 0.000 0.942 112 K CB -0.649 31.726 32.500 -0.209 0.000 0.739 112 K HN 0.463 nan 8.250 nan 0.000 0.457 113 N N 0.113 118.769 118.700 -0.073 0.000 2.254 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.190 113 N C -0.540 174.994 175.510 0.040 0.000 1.107 113 N CA -0.165 52.838 53.050 -0.078 0.000 0.869 113 N CB 0.896 39.357 38.487 -0.043 0.000 0.983 113 N HN 0.036 nan 8.380 nan 0.000 0.487 114 S N 0.304 116.094 115.700 0.150 0.000 2.687 114 S HA 0.229 4.699 4.470 -0.000 0.000 0.283 114 S C 0.008 174.878 174.600 0.449 0.000 1.170 114 S CA -0.783 57.584 58.200 0.278 0.000 1.008 114 S CB 1.675 65.019 63.200 0.241 0.000 1.026 114 S HN 0.085 nan 8.310 nan 0.000 0.541 115 K N 0.706 121.387 120.400 0.468 0.000 2.297 115 K HA 0.190 4.510 4.320 -0.000 0.000 0.286 115 K C -1.530 175.441 176.600 0.619 0.000 1.053 115 K CA -0.215 56.367 56.287 0.493 0.000 0.940 115 K CB 0.375 33.086 32.500 0.351 0.000 1.019 115 K HN 0.465 nan 8.250 nan 0.000 0.475 116 W N 1.911 123.405 121.300 0.324 0.000 2.576 116 W HA 0.302 4.962 4.660 -0.000 0.000 0.360 116 W C 0.021 176.686 176.519 0.242 0.000 1.109 116 W CA -0.608 56.938 57.345 0.335 0.000 1.237 116 W CB 1.497 31.139 29.460 0.304 0.000 1.369 116 W HN 0.588 nan 8.180 nan 0.000 0.609 117 T N -1.808 113.000 114.554 0.424 0.000 2.888 117 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 117 T C -0.781 174.108 174.700 0.315 0.000 1.017 117 T CA -0.890 61.389 62.100 0.299 0.000 1.022 117 T CB 1.182 70.167 68.868 0.196 0.000 1.013 117 T HN 0.174 nan 8.240 nan 0.000 0.465 118 V N 3.174 123.236 119.914 0.247 0.000 2.470 118 V HA 0.153 4.273 4.120 -0.000 0.000 0.276 118 V C 1.213 177.438 176.094 0.218 0.000 1.040 118 V CA 0.075 62.506 62.300 0.219 0.000 1.008 118 V CB 0.041 31.955 31.823 0.152 0.000 0.990 118 V HN 1.111 nan 8.190 nan 0.000 0.477 119 H N 4.065 123.213 119.070 0.130 0.000 2.557 119 H HA 0.375 4.930 4.556 -0.000 0.000 0.281 119 H C 0.694 176.066 175.328 0.073 0.000 0.990 119 H CA 0.888 56.999 56.048 0.106 0.000 1.278 119 H CB 0.503 30.342 29.762 0.127 0.000 1.451 119 H HN 0.587 nan 8.280 nan 0.000 0.516 120 K N 0.143 120.571 120.400 0.047 0.000 2.557 120 K HA 0.303 4.623 4.320 -0.000 0.000 0.261 120 K C -1.746 174.855 176.600 0.002 0.000 0.932 120 K CA -0.758 55.513 56.287 -0.027 0.000 0.829 120 K CB 1.472 33.968 32.500 -0.007 0.000 1.358 120 K HN 0.033 nan 8.250 nan 0.000 0.430 121 K N 3.247 123.639 120.400 -0.013 0.000 2.578 121 K HA 0.328 4.648 4.320 -0.000 0.000 0.250 121 K C -1.534 175.065 176.600 -0.003 0.000 0.955 121 K CA -0.779 55.497 56.287 -0.019 0.000 0.825 121 K CB 2.240 34.740 32.500 -0.000 0.000 1.151 121 K HN 0.453 nan 8.250 nan 0.000 0.432 122 K N 4.082 124.481 120.400 -0.002 0.000 2.525 122 K HA 0.411 4.731 4.320 -0.000 0.000 0.254 122 K C -1.162 175.455 176.600 0.029 0.000 0.934 122 K CA -0.747 55.550 56.287 0.016 0.000 0.802 122 K CB 1.392 33.899 32.500 0.012 0.000 1.295 122 K HN 0.681 nan 8.250 nan 0.000 0.433 123 I N 0.358 120.954 120.570 0.043 0.000 2.377 123 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 123 I C -1.179 174.962 176.117 0.041 0.000 0.987 123 I CA -0.348 60.982 61.300 0.050 0.000 1.185 123 I CB 1.692 39.734 38.000 0.070 0.000 1.341 123 I HN 0.598 nan 8.210 nan 0.000 0.455 124 D N 5.104 125.526 120.400 0.037 0.000 2.591 124 D HA 0.158 4.798 4.640 -0.000 0.000 0.222 124 D C -0.952 175.365 176.300 0.028 0.000 1.360 124 D CA -0.095 53.922 54.000 0.030 0.000 0.967 124 D CB 1.162 41.977 40.800 0.025 0.000 1.456 124 D HN 0.736 nan 8.370 nan 0.000 0.588 125 Q N 3.354 123.170 119.800 0.027 0.000 2.454 125 Q HA -0.198 4.142 4.340 -0.000 0.000 0.341 125 Q C -0.694 175.321 176.000 0.024 0.000 1.437 125 Q CA 1.002 56.819 55.803 0.023 0.000 0.935 125 Q CB -0.919 27.830 28.738 0.019 0.000 1.164 125 Q HN 0.751 nan 8.270 nan 0.000 0.373 126 D N -1.221 119.197 120.400 0.029 0.000 2.945 126 D HA -0.163 4.477 4.640 -0.000 0.000 0.225 126 D C -0.307 176.010 176.300 0.028 0.000 1.158 126 D CA 1.725 55.742 54.000 0.029 0.000 0.805 126 D CB -0.392 40.423 40.800 0.026 0.000 1.098 126 D HN 0.528 nan 8.370 nan 0.000 0.426 127 K N -0.625 119.794 120.400 0.031 0.000 2.477 127 K HA 0.795 5.115 4.320 -0.000 0.000 0.255 127 K C -0.718 175.911 176.600 0.048 0.000 0.952 127 K CA -0.767 55.542 56.287 0.037 0.000 0.826 127 K CB 2.462 34.983 32.500 0.035 0.000 1.331 127 K HN 0.005 nan 8.250 nan 0.000 0.437 128 A N 2.179 125.043 122.820 0.073 0.000 2.318 128 A HA 0.616 4.936 4.320 -0.000 0.000 0.317 128 A C -1.447 176.200 177.584 0.105 0.000 1.159 128 A CA -0.622 51.474 52.037 0.098 0.000 0.799 128 A CB 0.613 19.706 19.000 0.154 0.000 1.194 128 A HN 0.563 nan 8.150 nan 0.000 0.479 129 L N 3.588 124.825 121.223 0.024 0.000 2.333 129 L HA 0.779 5.119 4.340 -0.000 0.000 0.280 129 L C -1.280 175.518 176.870 -0.120 0.000 1.004 129 L CA -0.280 54.553 54.840 -0.011 0.000 0.820 129 L CB 1.948 44.017 42.059 0.016 0.000 1.247 129 L HN 0.408 nan 8.230 nan 0.000 0.416 130 V N 4.597 124.388 119.914 -0.205 0.000 2.577 130 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 130 V C -0.713 175.367 176.094 -0.023 0.000 1.042 130 V CA -0.628 61.523 62.300 -0.248 0.000 0.872 130 V CB 1.812 33.205 31.823 -0.716 0.000 0.998 130 V HN 0.784 nan 8.190 nan 0.000 0.423 131 E N 3.124 123.366 120.200 0.070 0.000 2.222 131 E HA 0.717 5.066 4.350 -0.000 0.000 0.267 131 E C -1.099 175.653 176.600 0.254 0.000 0.884 131 E CA -0.756 55.750 56.400 0.176 0.000 0.764 131 E CB 2.940 32.773 29.700 0.222 0.000 1.169 131 E HN 0.587 nan 8.360 nan 0.000 0.413 132 V N -0.451 119.651 119.914 0.313 0.000 2.769 132 V HA 0.801 4.920 4.120 -0.000 0.000 0.312 132 V C -0.163 176.286 176.094 0.592 0.000 1.061 132 V CA -0.883 61.677 62.300 0.434 0.000 0.931 132 V CB 1.450 33.520 31.823 0.413 0.000 1.010 132 V HN 0.493 nan 8.190 nan 0.000 0.433 133 V N 0.811 121.065 119.914 0.567 0.000 2.914 133 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 133 V C -1.071 175.116 176.094 0.155 0.000 1.084 133 V CA -0.699 61.825 62.300 0.373 0.000 0.963 133 V CB 1.879 33.754 31.823 0.085 0.000 1.025 133 V HN 1.094 nan 8.190 nan 0.000 0.432 134 F N 2.293 121.975 119.950 -0.446 0.000 2.460 134 F HA 0.655 5.182 4.527 -0.000 0.000 0.341 134 F C -0.536 175.120 175.800 -0.241 0.000 1.130 134 F CA -0.486 57.103 58.000 -0.685 0.000 0.962 134 F CB 1.514 39.593 39.000 -1.535 0.000 1.171 134 F HN 0.660 nan 8.300 nan 0.000 0.436 135 D N 6.831 126.745 120.400 -0.810 0.000 2.373 135 D HA 0.132 4.772 4.640 -0.000 0.000 0.227 135 D C -1.124 174.742 176.300 -0.723 0.000 1.091 135 D CA 0.034 53.722 54.000 -0.519 0.000 0.840 135 D CB 1.415 42.027 40.800 -0.314 0.000 1.060 135 D HN 0.357 nan 8.370 nan 0.000 0.502 136 F N 3.034 122.550 119.950 -0.723 0.000 2.391 136 F HA 0.239 4.766 4.527 -0.000 0.000 0.359 136 F C 0.432 176.050 175.800 -0.302 0.000 1.122 136 F CA -0.472 57.188 58.000 -0.567 0.000 1.120 136 F CB 0.788 39.197 39.000 -0.985 0.000 1.142 136 F HN 0.115 nan 8.300 nan 0.000 0.483 137 T N 1.509 115.709 114.554 -0.590 0.000 2.927 137 T HA 0.363 4.713 4.350 -0.000 0.000 0.286 137 T C 0.960 175.207 174.700 -0.756 0.000 1.040 137 T CA -0.903 60.900 62.100 -0.496 0.000 1.010 137 T CB 1.749 70.396 68.868 -0.369 0.000 1.177 137 T HN 0.592 nan 8.240 nan 0.000 0.546 138 K N -0.048 119.844 120.400 -0.846 0.000 2.281 138 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 138 K C 1.510 177.683 176.600 -0.711 0.000 1.046 138 K CA 1.343 56.862 56.287 -1.279 0.000 0.938 138 K CB -0.074 31.890 32.500 -0.893 0.000 0.737 138 K HN 0.557 nan 8.250 nan 0.000 0.458 139 E N 0.396 120.316 120.200 -0.466 0.000 2.435 139 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 139 E C 0.158 176.615 176.600 -0.239 0.000 1.029 139 E CA 0.023 56.250 56.400 -0.288 0.000 0.865 139 E CB 0.014 29.582 29.700 -0.220 0.000 0.833 139 E HN 0.174 nan 8.360 nan 0.000 0.510 140 N N 1.514 120.016 118.700 -0.330 0.000 2.492 140 N HA -0.087 4.653 4.740 -0.000 0.000 0.262 140 N C 0.836 176.287 175.510 -0.098 0.000 1.202 140 N CA 0.207 53.120 53.050 -0.229 0.000 0.926 140 N CB 0.808 39.040 38.487 -0.424 0.000 1.078 140 N HN 0.230 nan 8.380 nan 0.000 0.454 141 E N 2.584 122.769 120.200 -0.024 0.000 2.333 141 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 141 E C 1.051 177.706 176.600 0.092 0.000 1.007 141 E CA 1.122 57.534 56.400 0.020 0.000 0.845 141 E CB -0.003 29.716 29.700 0.032 0.000 0.766 141 E HN 0.553 nan 8.360 nan 0.000 0.507 142 A N 0.181 123.078 122.820 0.128 0.000 2.178 142 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 142 A C 1.700 179.573 177.584 0.481 0.000 1.157 142 A CA 0.205 52.406 52.037 0.273 0.000 0.780 142 A CB -0.625 18.315 19.000 -0.100 0.000 0.828 142 A HN 0.454 nan 8.150 nan 0.000 0.476 143 Y N 2.065 122.472 120.300 0.179 0.000 2.207 143 Y HA -0.298 4.252 4.550 -0.000 0.000 0.287 143 Y C 2.324 178.290 175.900 0.109 0.000 1.156 143 Y CA 2.302 60.494 58.100 0.154 0.000 1.182 143 Y CB -0.089 38.246 38.460 -0.208 0.000 0.979 143 Y HN 0.476 nan 8.280 nan 0.000 0.521 144 K N -1.492 118.925 120.400 0.028 0.000 2.211 144 K HA -0.231 4.089 4.320 -0.000 0.000 0.204 144 K C 1.212 177.666 176.600 -0.243 0.000 1.047 144 K CA 1.998 58.170 56.287 -0.192 0.000 0.935 144 K CB -0.794 31.496 32.500 -0.351 0.000 0.728 144 K HN 0.382 nan 8.250 nan 0.000 0.452 145 Y N -0.455 119.920 120.300 0.126 0.000 2.448 145 Y HA 0.187 4.737 4.550 -0.000 0.000 0.289 145 Y C 0.331 176.482 175.900 0.418 0.000 1.114 145 Y CA -0.167 58.069 58.100 0.227 0.000 1.235 145 Y CB 0.372 38.965 38.460 0.222 0.000 1.045 145 Y HN 0.038 nan 8.280 nan 0.000 0.554 146 F N 0.036 120.169 119.950 0.305 0.000 2.959 146 F HA 0.409 4.936 4.527 -0.000 0.000 0.379 146 F C -0.169 175.693 175.800 0.103 0.000 1.215 146 F CA -1.067 57.155 58.000 0.370 0.000 1.190 146 F CB 0.812 40.036 39.000 0.373 0.000 1.574 146 F HN -0.385 nan 8.300 nan 0.000 0.575 147 S N 4.508 119.885 115.700 -0.538 0.000 3.697 147 S HA 0.230 4.700 4.470 -0.000 0.000 0.207 147 S C -0.584 173.465 174.600 -0.918 0.000 1.459 147 S CA -0.123 57.373 58.200 -1.173 0.000 1.122 147 S CB -0.785 61.901 63.200 -0.856 0.000 1.311 147 S HN 0.415 nan 8.310 nan 0.000 0.487 148 H N 1.357 120.331 119.070 -0.160 0.000 2.906 148 H HA 0.242 4.798 4.556 -0.000 0.000 0.324 148 H C -0.212 175.526 175.328 0.683 0.000 0.973 148 H CA -0.529 55.645 56.048 0.212 0.000 1.321 148 H CB 0.826 30.615 29.762 0.044 0.000 1.535 148 H HN 0.394 nan 8.280 nan 0.000 0.518 149 E N 2.857 123.474 120.200 0.695 0.000 2.413 149 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 149 E C -0.475 176.471 176.600 0.577 0.000 1.015 149 E CA 0.458 57.173 56.400 0.525 0.000 0.916 149 E CB 0.685 30.530 29.700 0.243 0.000 0.947 149 E HN 0.383 nan 8.360 nan 0.000 0.440 150 F N -0.673 119.555 119.950 0.464 0.000 2.713 150 F HA 0.359 4.886 4.527 -0.000 0.000 0.311 150 F C -1.361 174.578 175.800 0.233 0.000 1.141 150 F CA -1.146 57.042 58.000 0.314 0.000 0.939 150 F CB 1.341 40.543 39.000 0.336 0.000 1.325 150 F HN 0.255 nan 8.300 nan 0.000 0.453 151 Q N 2.083 122.126 119.800 0.404 0.000 2.330 151 Q HA 0.521 4.861 4.340 -0.000 0.000 0.269 151 Q C -2.239 173.933 176.000 0.288 0.000 1.022 151 Q CA -0.681 55.282 55.803 0.268 0.000 0.796 151 Q CB 1.957 30.750 28.738 0.091 0.000 1.271 151 Q HN 0.746 nan 8.270 nan 0.000 0.450 152 F N 2.493 122.586 119.950 0.239 0.000 2.422 152 F HA 0.503 5.030 4.527 -0.000 0.000 0.333 152 F C -0.222 175.701 175.800 0.205 0.000 1.095 152 F CA -0.290 57.813 58.000 0.171 0.000 1.038 152 F CB 1.500 40.571 39.000 0.118 0.000 1.156 152 F HN 0.370 nan 8.300 nan 0.000 0.483 153 K N 5.405 126.093 120.400 0.480 0.000 2.482 153 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 153 K C -2.021 174.856 176.600 0.462 0.000 0.936 153 K CA -0.589 55.957 56.287 0.432 0.000 0.791 153 K CB 1.327 33.917 32.500 0.150 0.000 1.213 153 K HN 0.644 nan 8.250 nan 0.000 0.428 154 L N 2.638 124.116 121.223 0.425 0.000 2.305 154 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 154 L C -0.308 176.558 176.870 -0.007 0.000 1.013 154 L CA -0.859 54.062 54.840 0.135 0.000 0.819 154 L CB 1.824 43.928 42.059 0.075 0.000 1.227 154 L HN 0.536 nan 8.230 nan 0.000 0.417 155 S N 2.837 118.439 115.700 -0.164 0.000 2.566 155 S HA 0.552 5.022 4.470 -0.000 0.000 0.324 155 S C -1.132 173.329 174.600 -0.233 0.000 1.081 155 S CA -0.346 57.792 58.200 -0.102 0.000 1.105 155 S CB 0.263 63.453 63.200 -0.017 0.000 0.981 155 S HN 0.343 nan 8.310 nan 0.000 0.464 156 Y N 2.789 123.119 120.300 0.051 0.000 2.331 156 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 156 Y C 0.390 176.333 175.900 0.071 0.000 0.992 156 Y CA -0.753 57.394 58.100 0.078 0.000 1.121 156 Y CB 1.307 39.850 38.460 0.138 0.000 1.184 156 Y HN 0.641 nan 8.280 nan 0.000 0.469 157 E N 4.359 124.696 120.200 0.228 0.000 2.165 157 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 157 E C -2.005 174.691 176.600 0.159 0.000 0.889 157 E CA -0.928 55.567 56.400 0.158 0.000 0.756 157 E CB 1.317 31.064 29.700 0.077 0.000 1.131 157 E HN 0.580 nan 8.360 nan 0.000 0.411 158 L N 3.994 125.322 121.223 0.175 0.000 2.317 158 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 158 L C -0.763 176.121 176.870 0.022 0.000 1.024 158 L CA 0.082 54.960 54.840 0.065 0.000 0.810 158 L CB 1.506 43.609 42.059 0.074 0.000 1.240 158 L HN 0.723 nan 8.230 nan 0.000 0.427 159 S N 0.777 116.458 115.700 -0.031 0.000 2.727 159 S HA 0.318 4.788 4.470 -0.000 0.000 0.278 159 S C 0.674 175.311 174.600 0.061 0.000 1.186 159 S CA 0.006 58.212 58.200 0.011 0.000 0.836 159 S CB 0.707 63.908 63.200 0.002 0.000 1.186 159 S HN 0.731 nan 8.310 nan 0.000 0.499 160 S N 0.363 116.116 115.700 0.089 0.000 2.465 160 S HA -0.091 4.378 4.470 -0.000 0.000 0.241 160 S C 1.059 175.752 174.600 0.156 0.000 1.000 160 S CA 1.044 59.336 58.200 0.154 0.000 0.964 160 S CB -0.752 62.496 63.200 0.079 0.000 0.763 160 S HN 0.695 nan 8.310 nan 0.000 0.512 161 K N 1.257 121.671 120.400 0.023 0.000 2.444 161 K HA 0.372 4.692 4.320 -0.000 0.000 0.193 161 K C 1.230 177.743 176.600 -0.146 0.000 1.024 161 K CA 0.264 56.507 56.287 -0.073 0.000 1.077 161 K CB -0.013 32.414 32.500 -0.122 0.000 0.833 161 K HN 0.556 nan 8.250 nan 0.000 0.517 162 G N 1.431 110.039 108.800 -0.319 0.000 2.451 162 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.208 162 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.208 162 G C -1.677 172.946 174.900 -0.462 0.000 1.248 162 G CA -0.782 43.831 45.100 -0.811 0.000 0.989 162 G HN 0.079 nan 8.290 nan 0.000 0.559 163 L N 0.813 121.857 121.223 -0.298 0.000 2.282 163 L HA 0.805 5.145 4.340 -0.000 0.000 0.288 163 L C 0.237 177.136 176.870 0.048 0.000 1.033 163 L CA -0.515 54.271 54.840 -0.090 0.000 0.807 163 L CB 1.362 43.371 42.059 -0.082 0.000 1.209 163 L HN 0.743 nan 8.230 nan 0.000 0.423 164 K N 4.305 124.761 120.400 0.093 0.000 2.274 164 K HA 0.378 4.698 4.320 -0.000 0.000 0.262 164 K C -1.114 175.547 176.600 0.102 0.000 0.961 164 K CA -0.569 55.772 56.287 0.090 0.000 0.833 164 K CB 1.080 33.608 32.500 0.045 0.000 1.102 164 K HN 0.738 nan 8.250 nan 0.000 0.436 165 Q N 3.214 123.041 119.800 0.046 0.000 2.341 165 Q HA 0.249 4.589 4.340 -0.000 0.000 0.268 165 Q C -1.402 174.541 176.000 -0.095 0.000 1.013 165 Q CA -0.519 55.204 55.803 -0.133 0.000 0.798 165 Q CB 1.610 30.311 28.738 -0.062 0.000 1.253 165 Q HN 0.542 nan 8.270 nan 0.000 0.457 166 T N 3.546 118.014 114.554 -0.144 0.000 2.770 166 T HA 0.335 4.685 4.350 -0.000 0.000 0.297 166 T C -0.625 174.057 174.700 -0.030 0.000 0.997 166 T CA -0.294 61.763 62.100 -0.071 0.000 0.949 166 T CB 1.225 70.049 68.868 -0.073 0.000 0.941 166 T HN 0.443 nan 8.240 nan 0.000 0.457 167 T N 3.389 117.990 114.554 0.077 0.000 2.795 167 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 167 T C 0.009 174.795 174.700 0.143 0.000 0.980 167 T CA -0.757 61.508 62.100 0.274 0.000 1.012 167 T CB 1.001 70.253 68.868 0.641 0.000 0.936 167 T HN 0.683 nan 8.240 nan 0.000 0.457 168 S N 1.397 117.183 115.700 0.143 0.000 2.579 168 S HA 0.836 5.306 4.470 -0.000 0.000 0.272 168 S C -1.232 173.220 174.600 -0.247 0.000 1.141 168 S CA -0.867 57.319 58.200 -0.023 0.000 0.843 168 S CB 1.987 65.139 63.200 -0.080 0.000 1.122 168 S HN 0.669 nan 8.310 nan 0.000 0.468 169 V N 1.178 120.910 119.914 -0.303 0.000 2.932 169 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 169 V C -1.368 174.601 176.094 -0.207 0.000 1.147 169 V CA -0.499 61.480 62.300 -0.536 0.000 0.951 169 V CB 1.862 32.921 31.823 -1.274 0.000 1.031 169 V HN 1.198 nan 8.190 nan 0.000 0.426 170 V N 6.041 125.897 119.914 -0.095 0.000 2.495 170 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 170 V C -0.304 175.840 176.094 0.083 0.000 1.031 170 V CA -0.651 61.648 62.300 -0.001 0.000 0.871 170 V CB 1.937 33.772 31.823 0.020 0.000 0.988 170 V HN 1.041 nan 8.190 nan 0.000 0.432 171 N N 5.616 124.365 118.700 0.080 0.000 2.405 171 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 171 N C 0.177 175.787 175.510 0.167 0.000 1.152 171 N CA 0.130 53.270 53.050 0.150 0.000 0.948 171 N CB 0.746 39.285 38.487 0.086 0.000 1.111 171 N HN 0.744 nan 8.380 nan 0.000 0.485 172 L N 1.556 122.920 121.223 0.234 0.000 2.700 172 L HA 0.176 4.516 4.340 -0.000 0.000 0.234 172 L C 0.897 177.881 176.870 0.190 0.000 1.156 172 L CA -0.254 54.695 54.840 0.180 0.000 0.946 172 L CB -0.346 41.811 42.059 0.163 0.000 1.216 172 L HN 0.501 nan 8.230 nan 0.000 0.493 173 S N -1.311 114.535 115.700 0.243 0.000 2.707 173 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 173 S C 1.051 175.756 174.600 0.176 0.000 1.179 173 S CA -0.037 58.310 58.200 0.244 0.000 0.992 173 S CB 1.574 65.003 63.200 0.381 0.000 1.030 173 S HN 0.184 nan 8.310 nan 0.000 0.554 174 S N -0.973 114.815 115.700 0.147 0.000 2.597 174 S HA 0.310 4.780 4.470 -0.000 0.000 0.224 174 S C -0.036 174.630 174.600 0.111 0.000 0.955 174 S CA -0.592 57.670 58.200 0.104 0.000 0.933 174 S CB -0.612 62.631 63.200 0.071 0.000 0.788 174 S HN 0.751 nan 8.310 nan 0.000 0.488 175 E N 0.825 121.128 120.200 0.173 0.000 2.336 175 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 175 E C -0.801 175.906 176.600 0.178 0.000 0.906 175 E CA -0.907 55.606 56.400 0.188 0.000 0.781 175 E CB 1.231 31.080 29.700 0.248 0.000 1.261 175 E HN 0.154 nan 8.360 nan 0.000 0.436 179 L N 1.621 122.779 121.223 -0.109 0.000 2.441 179 L HA 0.817 5.157 4.340 -0.000 0.000 0.270 179 L C -1.321 175.473 176.870 -0.127 0.000 0.973 179 L CA -0.055 54.731 54.840 -0.091 0.000 0.842 179 L CB 1.510 43.418 42.059 -0.252 0.000 1.239 179 L HN 0.594 nan 8.230 nan 0.000 0.406 180 S N 4.233 119.905 115.700 -0.046 0.000 2.603 180 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 180 S C -1.474 173.081 174.600 -0.074 0.000 1.168 180 S CA -0.322 57.809 58.200 -0.114 0.000 0.963 180 S CB 1.661 64.818 63.200 -0.073 0.000 1.078 180 S HN 0.383 nan 8.310 nan 0.000 0.477 181 V N 3.262 123.047 119.914 -0.214 0.000 2.876 181 V HA 1.005 5.125 4.120 -0.000 0.000 0.312 181 V C 0.740 176.848 176.094 0.024 0.000 1.085 181 V CA -0.041 62.174 62.300 -0.141 0.000 0.945 181 V CB 1.741 33.285 31.823 -0.465 0.000 1.017 181 V HN 1.103 nan 8.190 nan 0.000 0.428 182 G N 1.316 110.146 108.800 0.050 0.000 2.634 182 G HA2 0.674 4.634 3.960 -0.000 0.000 0.309 182 G HA3 0.674 4.634 3.960 -0.000 0.000 0.309 182 G C -2.495 172.394 174.900 -0.017 0.000 1.299 182 G CA -0.443 44.763 45.100 0.177 0.000 0.798 182 G HN 0.394 nan 8.290 nan 0.000 0.490 183 Y N -0.978 119.385 120.300 0.106 0.000 2.524 183 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 183 Y C 0.017 175.974 175.900 0.095 0.000 1.005 183 Y CA -0.775 57.385 58.100 0.100 0.000 1.025 183 Y CB 2.552 41.095 38.460 0.138 0.000 1.275 183 Y HN 0.574 nan 8.280 nan 0.000 0.460 184 H N 1.959 121.097 119.070 0.114 0.000 2.638 184 H HA 0.315 4.871 4.556 -0.000 0.000 0.293 184 H C -0.525 174.883 175.328 0.134 0.000 1.316 184 H CA -0.133 55.946 56.048 0.052 0.000 1.099 184 H CB -0.071 29.596 29.762 -0.158 0.000 1.515 184 H HN 0.546 nan 8.280 nan 0.000 0.505 185 S N 0.912 116.786 115.700 0.290 0.000 2.544 185 S HA 0.262 4.732 4.470 -0.000 0.000 0.290 185 S C 0.432 175.064 174.600 0.053 0.000 1.276 185 S CA -0.149 58.110 58.200 0.099 0.000 1.075 185 S CB 0.721 63.960 63.200 0.066 0.000 0.849 185 S HN 0.569 nan 8.310 nan 0.000 0.494 186 A N 3.889 126.626 122.820 -0.140 0.000 2.267 186 A HA 0.696 5.016 4.320 -0.000 0.000 0.315 186 A C -0.692 176.739 177.584 -0.256 0.000 1.297 186 A CA -0.605 51.446 52.037 0.023 0.000 0.865 186 A CB 0.035 19.068 19.000 0.055 0.000 1.165 186 A HN 0.639 nan 8.150 nan 0.000 0.513 187 F N 1.988 122.035 119.950 0.162 0.000 2.443 187 F HA 0.321 4.848 4.527 -0.000 0.000 0.335 187 F C 0.618 176.519 175.800 0.169 0.000 1.104 187 F CA -0.710 57.354 58.000 0.106 0.000 1.013 187 F CB 1.437 40.476 39.000 0.065 0.000 1.136 187 F HN 0.483 nan 8.300 nan 0.000 0.470 188 N N 2.001 120.879 118.700 0.297 0.000 2.483 188 N HA 0.219 4.959 4.740 -0.000 0.000 0.264 188 N C -0.914 174.780 175.510 0.307 0.000 1.197 188 N CA 0.167 53.376 53.050 0.266 0.000 0.927 188 N CB 1.347 39.964 38.487 0.216 0.000 1.065 188 N HN 0.267 nan 8.380 nan 0.000 0.461 189 V N 4.906 124.945 119.914 0.208 0.000 2.439 189 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 189 V C -2.141 173.978 176.094 0.041 0.000 1.008 189 V CA -1.325 61.052 62.300 0.129 0.000 0.846 189 V CB 1.869 33.753 31.823 0.102 0.000 1.031 189 V HN 0.554 nan 8.190 nan 0.000 0.441 190 P HA 0.344 nan 4.420 nan 0.000 0.276 190 P C 0.045 177.317 177.300 -0.046 0.000 1.244 190 P CA -0.300 62.714 63.100 -0.143 0.000 0.801 190 P CB 1.107 32.683 31.700 -0.207 0.000 1.006 191 F N -0.820 119.152 119.950 0.038 0.000 2.704 191 F HA 0.530 5.057 4.527 -0.000 0.000 0.304 191 F C 0.409 176.223 175.800 0.024 0.000 1.094 191 F CA -0.658 57.368 58.000 0.043 0.000 1.275 191 F CB -0.015 39.022 39.000 0.062 0.000 1.073 191 F HN 0.010 nan 8.300 nan 0.000 0.586 192 I N 1.174 121.633 120.570 -0.185 0.000 2.569 192 I HA 0.240 4.410 4.170 -0.000 0.000 0.296 192 I C 0.864 176.932 176.117 -0.082 0.000 1.028 192 I CA -0.599 60.666 61.300 -0.059 0.000 1.082 192 I CB 1.897 39.852 38.000 -0.076 0.000 1.264 192 I HN 0.070 nan 8.210 nan 0.000 0.429 193 E N 4.407 124.591 120.200 -0.028 0.000 2.031 193 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 193 E C 1.038 177.613 176.600 -0.043 0.000 0.994 193 E CA 1.040 57.424 56.400 -0.026 0.000 0.800 193 E CB -0.120 29.573 29.700 -0.011 0.000 0.752 193 E HN 0.778 nan 8.360 nan 0.000 0.447 194 G N 1.184 109.957 108.800 -0.046 0.000 3.939 194 G HA2 0.248 4.208 3.960 -0.000 0.000 0.268 194 G HA3 0.248 4.208 3.960 -0.000 0.000 0.268 194 G C -0.413 174.448 174.900 -0.065 0.000 1.172 194 G CA -0.163 44.909 45.100 -0.047 0.000 1.614 194 G HN 0.042 nan 8.290 nan 0.000 0.639 195 S N -0.527 115.122 115.700 -0.085 0.000 2.903 195 S HA 0.752 5.222 4.470 -0.000 0.000 0.314 195 S C -1.494 173.051 174.600 -0.092 0.000 1.177 195 S CA -0.678 57.458 58.200 -0.106 0.000 0.859 195 S CB 1.780 64.876 63.200 -0.175 0.000 1.265 195 S HN 0.215 nan 8.310 nan 0.000 0.584 196 E N 0.798 120.937 120.200 -0.101 0.000 2.408 196 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 196 E C -0.529 176.020 176.600 -0.085 0.000 0.935 196 E CA -0.396 55.959 56.400 -0.076 0.000 0.775 196 E CB 1.527 31.193 29.700 -0.058 0.000 1.277 196 E HN 0.754 nan 8.360 nan 0.000 0.455 197 D N 0.277 120.640 120.400 -0.062 0.000 2.149 197 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 197 D C 1.295 177.560 176.300 -0.059 0.000 0.990 197 D CA 1.798 55.765 54.000 -0.056 0.000 0.839 197 D CB -0.399 40.377 40.800 -0.039 0.000 0.948 197 D HN 0.296 nan 8.370 nan 0.000 0.460 198 S N -0.558 115.109 115.700 -0.054 0.000 2.507 198 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 198 S C 1.434 176.002 174.600 -0.054 0.000 0.988 198 S CA 0.299 58.469 58.200 -0.050 0.000 0.944 198 S CB -0.355 62.821 63.200 -0.041 0.000 0.762 198 S HN 0.104 nan 8.310 nan 0.000 0.526 199 N N 0.594 119.253 118.700 -0.068 0.000 2.463 199 N HA 0.158 4.898 4.740 -0.000 0.000 0.181 199 N C -0.207 175.262 175.510 -0.068 0.000 1.078 199 N CA 0.109 53.115 53.050 -0.072 0.000 0.902 199 N CB -0.309 38.121 38.487 -0.095 0.000 0.970 199 N HN 0.410 nan 8.380 nan 0.000 0.451 200 C N 1.856 121.118 119.300 -0.064 0.000 2.365 200 C HA 0.488 4.948 4.460 -0.000 0.000 0.351 200 C C 0.360 175.342 174.990 -0.013 0.000 1.240 200 C CA -0.906 58.095 59.018 -0.028 0.000 2.062 200 C CB 0.836 28.569 27.740 -0.011 0.000 2.387 200 C HN 0.184 nan 8.230 nan 0.000 0.537 201 R N 2.077 122.582 120.500 0.008 0.000 2.621 201 R HA 0.645 4.985 4.340 -0.000 0.000 0.292 201 R C -1.406 174.906 176.300 0.019 0.000 0.969 201 R CA -0.557 55.539 56.100 -0.006 0.000 0.887 201 R CB 1.654 31.942 30.300 -0.019 0.000 1.180 201 R HN 0.518 nan 8.270 nan 0.000 0.450 202 V N 3.505 123.435 119.914 0.026 0.000 2.398 202 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 202 V C 0.086 176.261 176.094 0.134 0.000 1.026 202 V CA -0.696 61.651 62.300 0.077 0.000 0.868 202 V CB 1.720 33.622 31.823 0.131 0.000 0.982 202 V HN 0.520 nan 8.190 nan 0.000 0.443 203 K N 5.267 125.727 120.400 0.099 0.000 2.207 203 K HA 0.809 5.129 4.320 -0.000 0.000 0.255 203 K C -1.235 175.422 176.600 0.095 0.000 0.941 203 K CA -0.560 55.798 56.287 0.118 0.000 0.825 203 K CB 2.357 34.877 32.500 0.033 0.000 1.119 203 K HN 0.518 nan 8.250 nan 0.000 0.430 204 I N 1.001 121.614 120.570 0.071 0.000 2.656 204 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 204 I C 0.020 176.109 176.117 -0.046 0.000 1.144 204 I CA -0.869 60.397 61.300 -0.056 0.000 1.038 204 I CB 2.334 40.147 38.000 -0.312 0.000 1.244 204 I HN 0.582 nan 8.210 nan 0.000 0.420 205 S N 6.298 121.997 115.700 -0.001 0.000 4.175 205 S HA 0.342 4.812 4.470 -0.000 0.000 0.193 205 S C 0.071 174.645 174.600 -0.043 0.000 1.373 205 S CA -0.741 57.469 58.200 0.016 0.000 0.908 205 S CB -1.279 61.963 63.200 0.070 0.000 1.547 205 S HN 0.502 nan 8.310 nan 0.000 0.440 206 I N -1.279 119.232 120.570 -0.098 0.000 2.662 206 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 206 I C 0.803 176.925 176.117 0.008 0.000 1.046 206 I CA -0.549 60.685 61.300 -0.109 0.000 1.361 206 I CB 0.796 38.566 38.000 -0.383 0.000 1.429 206 I HN 0.210 nan 8.210 nan 0.000 0.558 207 D N 3.397 123.849 120.400 0.086 0.000 2.999 207 D HA 0.241 4.881 4.640 -0.000 0.000 0.273 207 D C 0.002 176.407 176.300 0.176 0.000 1.485 207 D CA 0.902 54.967 54.000 0.108 0.000 1.101 207 D CB 0.595 41.451 40.800 0.094 0.000 1.109 207 D HN 0.586 nan 8.370 nan 0.000 0.368 208 K N -0.536 120.023 120.400 0.266 0.000 2.340 208 K HA 0.310 4.630 4.320 -0.000 0.000 0.244 208 K C -1.060 175.813 176.600 0.454 0.000 0.973 208 K CA -0.954 55.476 56.287 0.238 0.000 0.828 208 K CB 2.310 34.781 32.500 -0.048 0.000 1.226 208 K HN 0.029 nan 8.250 nan 0.000 0.437 209 F N 1.299 121.370 119.950 0.202 0.000 2.394 209 F HA 0.357 4.884 4.527 -0.000 0.000 0.340 209 F C -1.229 174.522 175.800 -0.081 0.000 1.105 209 F CA -0.533 57.549 58.000 0.137 0.000 1.124 209 F CB 0.601 39.709 39.000 0.181 0.000 1.145 209 F HN 0.396 nan 8.300 nan 0.000 0.505 210 W N 7.048 127.899 121.300 -0.749 0.000 2.411 210 W HA 0.409 5.069 4.660 -0.000 0.000 0.317 210 W C -0.414 175.600 176.519 -0.842 0.000 1.030 210 W CA -0.982 56.049 57.345 -0.523 0.000 1.239 210 W CB 1.131 30.460 29.460 -0.219 0.000 1.304 210 W HN 0.428 nan 8.180 nan 0.000 0.437 211 K N 2.917 123.119 120.400 -0.330 0.000 2.436 211 K HA 0.131 4.451 4.320 -0.000 0.000 0.275 211 K C -0.126 176.431 176.600 -0.072 0.000 0.999 211 K CA 0.322 56.499 56.287 -0.184 0.000 0.980 211 K CB 0.686 33.265 32.500 0.131 0.000 0.919 211 K HN 0.552 nan 8.250 nan 0.000 0.484 212 Q N 2.112 121.882 119.800 -0.050 0.000 2.345 212 Q HA 0.143 4.483 4.340 -0.000 0.000 0.268 212 Q C -0.845 175.159 176.000 0.007 0.000 1.054 212 Q CA -1.057 54.732 55.803 -0.023 0.000 0.835 212 Q CB 1.795 30.513 28.738 -0.033 0.000 1.339 212 Q HN 0.761 nan 8.270 nan 0.000 0.447 213 D N -0.375 120.025 120.400 -0.000 0.000 2.440 213 D HA -0.002 4.638 4.640 -0.000 0.000 0.269 213 D C 0.839 177.141 176.300 0.004 0.000 1.249 213 D CA -0.220 53.784 54.000 0.007 0.000 1.055 213 D CB 0.258 41.059 40.800 0.001 0.000 1.104 213 D HN 0.462 nan 8.370 nan 0.000 0.561 214 S N -1.422 114.281 115.700 0.005 0.000 2.481 214 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 214 S C 1.387 175.984 174.600 -0.005 0.000 0.996 214 S CA 0.237 58.440 58.200 0.005 0.000 0.942 214 S CB -0.393 62.811 63.200 0.007 0.000 0.768 214 S HN 0.471 nan 8.310 nan 0.000 0.520 215 R N 0.986 121.477 120.500 -0.015 0.000 2.388 215 R HA 0.279 4.619 4.340 -0.000 0.000 0.247 215 R C -0.190 176.084 176.300 -0.044 0.000 0.931 215 R CA 0.021 56.104 56.100 -0.028 0.000 1.082 215 R CB -0.123 30.158 30.300 -0.031 0.000 1.135 215 R HN 0.245 nan 8.270 nan 0.000 0.525 216 N N 0.262 118.941 118.700 -0.036 0.000 2.782 216 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 216 N C -0.920 174.548 175.510 -0.070 0.000 1.101 216 N CA 0.979 54.000 53.050 -0.048 0.000 0.764 216 N CB -1.283 37.167 38.487 -0.061 0.000 1.122 216 N HN 0.233 nan 8.380 nan 0.000 0.561 217 L N 0.591 121.775 121.223 -0.064 0.000 2.325 217 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 217 L C -1.835 174.995 176.870 -0.065 0.000 1.054 217 L CA -1.783 53.009 54.840 -0.080 0.000 0.804 217 L CB 0.918 42.933 42.059 -0.073 0.000 1.200 217 L HN -0.226 nan 8.230 nan 0.000 0.436 218 P HA 0.018 nan 4.420 nan 0.000 0.268 218 P C 0.606 177.902 177.300 -0.008 0.000 1.205 218 P CA -0.217 62.857 63.100 -0.043 0.000 0.771 218 P CB 0.632 32.285 31.700 -0.079 0.000 0.858 219 T N -0.834 113.740 114.554 0.033 0.000 3.055 219 T HA 0.141 4.491 4.350 -0.000 0.000 0.265 219 T C 1.406 176.140 174.700 0.058 0.000 1.111 219 T CA 0.949 63.074 62.100 0.041 0.000 1.118 219 T CB -0.842 68.061 68.868 0.059 0.000 0.909 219 T HN 0.631 nan 8.240 nan 0.000 0.501 220 G N 0.965 109.835 108.800 0.117 0.000 2.213 220 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 220 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 220 G C -0.209 174.786 174.900 0.158 0.000 0.991 220 G CA -0.059 45.145 45.100 0.174 0.000 0.629 220 G HN 0.656 nan 8.290 nan 0.000 0.517 221 E N 1.196 121.419 120.200 0.037 0.000 2.313 221 E HA 0.539 4.889 4.350 -0.000 0.000 0.276 221 E C 0.333 176.646 176.600 -0.479 0.000 1.031 221 E CA 0.359 56.632 56.400 -0.211 0.000 0.857 221 E CB 1.241 30.874 29.700 -0.112 0.000 1.040 221 E HN 0.527 nan 8.360 nan 0.000 0.408 222 S N 1.932 117.047 115.700 -0.976 0.000 2.568 222 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 222 S C -0.944 172.973 174.600 -1.139 0.000 1.089 222 S CA -0.910 56.539 58.200 -1.251 0.000 0.945 222 S CB 0.907 62.953 63.200 -1.923 0.000 1.077 222 S HN 0.347 nan 8.310 nan 0.000 0.485 223 F N 0.166 119.935 119.950 -0.301 0.000 2.601 223 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 223 F C 0.499 176.301 175.800 0.003 0.000 1.089 223 F CA -0.897 57.066 58.000 -0.061 0.000 0.940 223 F CB 1.826 40.882 39.000 0.094 0.000 1.273 223 F HN 0.956 nan 8.300 nan 0.000 0.450 224 A N 2.555 125.487 122.820 0.186 0.000 2.520 224 A HA 0.451 4.771 4.320 -0.000 0.000 0.235 224 A C -2.479 175.232 177.584 0.212 0.000 1.065 224 A CA -1.046 51.086 52.037 0.159 0.000 0.764 224 A CB -0.626 18.434 19.000 0.100 0.000 1.002 224 A HN 0.436 nan 8.150 nan 0.000 0.502 225 P HA 0.178 nan 4.420 nan 0.000 0.264 225 P C -0.039 177.315 177.300 0.091 0.000 1.183 225 P CA 0.550 63.764 63.100 0.189 0.000 0.763 225 P CB 0.543 32.342 31.700 0.164 0.000 0.807 226 T N -0.632 113.937 114.554 0.026 0.000 2.906 226 T HA 0.689 5.039 4.350 -0.000 0.000 0.295 226 T C 0.512 175.180 174.700 -0.053 0.000 1.075 226 T CA -0.106 61.981 62.100 -0.022 0.000 1.005 226 T CB 1.716 70.552 68.868 -0.054 0.000 1.136 226 T HN 0.670 nan 8.240 nan 0.000 0.498 227 G N 1.508 110.277 108.800 -0.051 0.000 2.596 227 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.295 227 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.295 227 G C 0.757 175.619 174.900 -0.063 0.000 1.240 227 G CA 0.843 45.905 45.100 -0.064 0.000 0.985 227 G HN 1.152 nan 8.290 nan 0.000 0.555 228 E N 0.400 120.554 120.200 -0.077 0.000 2.267 228 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 228 E C 2.532 179.050 176.600 -0.136 0.000 0.998 228 E CA 1.615 57.957 56.400 -0.097 0.000 0.830 228 E CB -0.229 29.427 29.700 -0.073 0.000 0.751 228 E HN 0.669 nan 8.360 nan 0.000 0.491 229 Q N 0.163 119.939 119.800 -0.039 0.000 2.234 229 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 229 Q C 1.936 177.972 176.000 0.059 0.000 0.980 229 Q CA 1.381 57.248 55.803 0.106 0.000 0.869 229 Q CB -0.041 28.831 28.738 0.224 0.000 0.912 229 Q HN 0.203 nan 8.270 nan 0.000 0.436 230 K N 0.758 121.157 120.400 -0.001 0.000 2.283 230 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 230 K C 1.669 178.246 176.600 -0.038 0.000 1.048 230 K CA 0.962 57.248 56.287 -0.000 0.000 0.948 230 K CB 0.052 32.547 32.500 -0.007 0.000 0.742 230 K HN 0.312 nan 8.250 nan 0.000 0.458 231 E N -0.067 120.061 120.200 -0.119 0.000 2.204 231 E HA -0.177 4.172 4.350 -0.000 0.000 0.195 231 E C 1.373 177.885 176.600 -0.147 0.000 0.990 231 E CA 0.886 57.193 56.400 -0.155 0.000 0.821 231 E CB -0.123 29.443 29.700 -0.222 0.000 0.750 231 E HN 0.356 nan 8.360 nan 0.000 0.477 232 Y N 0.389 120.646 120.300 -0.072 0.000 2.315 232 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 232 Y C 1.892 177.743 175.900 -0.082 0.000 1.154 232 Y CA 0.906 58.944 58.100 -0.103 0.000 1.229 232 Y CB -0.098 38.236 38.460 -0.211 0.000 0.980 232 Y HN 0.036 nan 8.280 nan 0.000 0.540 233 L N -1.325 119.941 121.223 0.071 0.000 2.616 233 L HA 0.072 4.412 4.340 -0.000 0.000 0.229 233 L C 1.339 178.216 176.870 0.012 0.000 1.110 233 L CA 0.067 54.929 54.840 0.038 0.000 0.884 233 L CB 0.144 42.222 42.059 0.031 0.000 1.115 233 L HN 0.062 nan 8.230 nan 0.000 0.481 234 E N -0.396 119.801 120.200 -0.005 0.000 3.130 234 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 234 E C 0.866 177.450 176.600 -0.027 0.000 1.006 234 E CA 0.001 56.391 56.400 -0.017 0.000 0.973 234 E CB -0.201 29.486 29.700 -0.022 0.000 3.001 234 E HN 0.108 nan 8.360 nan 0.000 0.586 235 N N 0.813 119.489 118.700 -0.039 0.000 2.412 235 N HA 0.114 4.854 4.740 -0.000 0.000 0.184 235 N C 0.578 176.059 175.510 -0.047 0.000 1.101 235 N CA 0.942 53.968 53.050 -0.041 0.000 0.881 235 N CB 0.994 39.455 38.487 -0.044 0.000 0.969 235 N HN 0.365 nan 8.380 nan 0.000 0.459 236 G N 0.540 109.304 108.800 -0.060 0.000 2.705 236 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 236 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 236 G C -0.704 174.112 174.900 -0.140 0.000 1.285 236 G CA -0.798 44.260 45.100 -0.070 0.000 0.800 236 G HN 0.014 nan 8.290 nan 0.000 0.611 237 V N 1.581 121.366 119.914 -0.214 0.000 2.509 237 V HA 0.612 4.732 4.120 -0.000 0.000 0.284 237 V C 1.270 177.281 176.094 -0.138 0.000 1.047 237 V CA 0.249 62.382 62.300 -0.280 0.000 0.952 237 V CB 1.595 33.068 31.823 -0.583 0.000 0.988 237 V HN 2.025 nan 8.190 nan 0.000 0.469 238 A N 4.495 127.246 122.820 -0.115 0.000 2.906 238 A HA 0.277 4.597 4.320 -0.000 0.000 0.289 238 A C 1.218 178.720 177.584 -0.135 0.000 1.675 238 A CA 0.102 52.085 52.037 -0.089 0.000 1.372 238 A CB 0.097 19.063 19.000 -0.057 0.000 1.091 238 A HN 0.904 nan 8.150 nan 0.000 0.579 239 V N 2.741 122.585 119.914 -0.116 0.000 2.469 239 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 239 V C 2.354 178.332 176.094 -0.192 0.000 1.064 239 V CA 2.802 65.016 62.300 -0.143 0.000 1.066 239 V CB -0.393 31.396 31.823 -0.056 0.000 0.667 239 V HN 0.862 nan 8.190 nan 0.000 0.461 240 A N -0.310 122.426 122.820 -0.140 0.000 2.167 240 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 240 A C 2.381 179.887 177.584 -0.130 0.000 1.151 240 A CA 1.360 53.320 52.037 -0.129 0.000 0.735 240 A CB -0.506 18.444 19.000 -0.082 0.000 0.802 240 A HN 0.813 nan 8.150 nan 0.000 0.467 241 S N -0.399 115.212 115.700 -0.150 0.000 2.461 241 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 241 S C 0.564 175.175 174.600 0.017 0.000 1.005 241 S CA 0.656 58.825 58.200 -0.052 0.000 0.942 241 S CB -0.450 62.763 63.200 0.022 0.000 0.776 241 S HN 0.905 nan 8.310 nan 0.000 0.514 242 H N -2.688 116.355 119.070 -0.046 0.000 2.967 242 H HA 0.665 5.221 4.556 -0.000 0.000 0.318 242 H C -3.688 171.612 175.328 -0.046 0.000 1.375 242 H CA -2.042 53.982 56.048 -0.040 0.000 1.132 242 H CB -0.262 29.482 29.762 -0.030 0.000 1.848 242 H HN -0.150 nan 8.280 nan 0.000 0.524 243 P HA 0.241 nan 4.420 nan 0.000 0.268 243 P C -0.615 176.747 177.300 0.103 0.000 1.204 243 P CA 0.191 63.308 63.100 0.028 0.000 0.768 243 P CB 0.489 32.227 31.700 0.063 0.000 0.842 244 I N 2.247 122.823 120.570 0.009 0.000 2.533 244 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 244 I C -0.035 176.180 176.117 0.163 0.000 1.056 244 I CA -0.400 60.963 61.300 0.105 0.000 1.057 244 I CB 2.335 40.377 38.000 0.070 0.000 1.240 244 I HN 0.294 nan 8.210 nan 0.000 0.423 245 E N 4.768 125.114 120.200 0.243 0.000 2.551 245 E HA 0.454 4.804 4.350 -0.000 0.000 0.321 245 E C -1.839 174.906 176.600 0.241 0.000 0.975 245 E CA -0.202 56.382 56.400 0.306 0.000 0.784 245 E CB 1.394 31.312 29.700 0.363 0.000 1.493 245 E HN 0.599 nan 8.360 nan 0.000 0.385 246 S N 2.733 118.566 115.700 0.222 0.000 2.546 246 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 246 S C -1.571 173.020 174.600 -0.014 0.000 1.121 246 S CA -0.725 57.561 58.200 0.143 0.000 0.887 246 S CB 1.628 64.933 63.200 0.175 0.000 1.094 246 S HN 0.500 nan 8.310 nan 0.000 0.474 247 L N 2.826 123.937 121.223 -0.187 0.000 2.313 247 L HA 0.794 5.134 4.340 -0.000 0.000 0.283 247 L C -1.926 174.804 176.870 -0.234 0.000 1.013 247 L CA -0.133 54.627 54.840 -0.134 0.000 0.816 247 L CB 0.226 42.231 42.059 -0.090 0.000 1.236 247 L HN 0.580 nan 8.230 nan 0.000 0.419 248 F N 1.763 121.896 119.950 0.305 0.000 2.577 248 F HA 0.665 5.192 4.527 -0.000 0.000 0.318 248 F C 0.468 176.437 175.800 0.281 0.000 1.065 248 F CA -0.570 57.654 58.000 0.372 0.000 0.929 248 F CB 2.185 41.304 39.000 0.200 0.000 1.237 248 F HN 0.558 nan 8.300 nan 0.000 0.468 249 S N 1.640 117.620 115.700 0.468 0.000 2.632 249 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 249 S C -0.714 173.890 174.600 0.006 0.000 1.260 249 S CA -0.796 57.327 58.200 -0.129 0.000 1.010 249 S CB 0.989 64.081 63.200 -0.180 0.000 0.965 249 S HN 0.534 nan 8.310 nan 0.000 0.534 250 L N 1.376 122.522 121.223 -0.128 0.000 2.334 250 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 250 L C 0.124 176.962 176.870 -0.053 0.000 1.020 250 L CA -0.817 53.986 54.840 -0.061 0.000 0.812 250 L CB 1.616 43.635 42.059 -0.066 0.000 1.264 250 L HN 0.905 nan 8.230 nan 0.000 0.439 251 K N -0.691 119.691 120.400 -0.029 0.000 2.495 251 K HA 0.544 4.864 4.320 -0.000 0.000 0.268 251 K C -1.689 174.900 176.600 -0.018 0.000 1.008 251 K CA -1.053 55.224 56.287 -0.017 0.000 0.882 251 K CB 1.742 34.247 32.500 0.007 0.000 1.443 251 K HN 0.178 nan 8.250 nan 0.000 0.447 252 D N 1.296 121.691 120.400 -0.008 0.000 2.304 252 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 252 D C 0.087 176.412 176.300 0.043 0.000 1.089 252 D CA -0.208 53.795 54.000 0.005 0.000 0.910 252 D CB 0.918 41.721 40.800 0.005 0.000 1.199 252 D HN 0.575 nan 8.370 nan 0.000 0.426 253 I N -2.419 118.204 120.570 0.089 0.000 3.067 253 I HA 0.528 4.698 4.170 -0.000 0.000 0.312 253 I C -0.786 175.398 176.117 0.111 0.000 1.073 253 I CA -1.008 60.350 61.300 0.097 0.000 1.016 253 I CB 2.191 40.259 38.000 0.114 0.000 1.227 253 I HN -0.105 nan 8.210 nan 0.000 0.456 254 D N 2.934 123.380 120.400 0.077 0.000 2.233 254 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 254 D C -0.852 175.479 176.300 0.051 0.000 1.074 254 D CA -0.074 53.966 54.000 0.067 0.000 0.838 254 D CB 2.519 43.345 40.800 0.042 0.000 1.124 254 D HN 0.300 nan 8.370 nan 0.000 0.475 255 V N 3.621 123.567 119.914 0.052 0.000 2.447 255 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 255 V C 0.025 176.123 176.094 0.008 0.000 1.021 255 V CA -0.991 61.309 62.300 -0.000 0.000 0.850 255 V CB 1.211 32.989 31.823 -0.076 0.000 1.005 255 V HN 0.538 nan 8.190 nan 0.000 0.426 256 N N 4.011 122.711 118.700 -0.000 0.000 2.714 256 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 256 N C 1.176 176.696 175.510 0.016 0.000 1.024 256 N CA 1.468 54.521 53.050 0.005 0.000 0.726 256 N CB -0.884 37.603 38.487 0.000 0.000 0.908 256 N HN 1.598 nan 8.380 nan 0.000 0.542 257 G N -1.106 107.705 108.800 0.020 0.000 2.148 257 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 257 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 257 G C -0.025 174.893 174.900 0.031 0.000 0.981 257 G CA 1.014 46.128 45.100 0.022 0.000 0.670 257 G HN 0.750 nan 8.290 nan 0.000 0.528 258 K N 0.408 120.835 120.400 0.046 0.000 2.498 258 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 258 K C 0.571 177.225 176.600 0.091 0.000 0.933 258 K CA -0.125 56.199 56.287 0.062 0.000 0.806 258 K CB 1.266 33.808 32.500 0.070 0.000 1.301 258 K HN 0.264 nan 8.250 nan 0.000 0.432 259 T N 0.083 114.688 114.554 0.086 0.000 2.918 259 T HA 0.399 4.749 4.350 -0.000 0.000 0.302 259 T C -0.363 174.445 174.700 0.181 0.000 1.045 259 T CA -0.368 61.795 62.100 0.104 0.000 1.114 259 T CB 0.387 69.289 68.868 0.057 0.000 0.965 259 T HN 0.410 nan 8.240 nan 0.000 0.540 260 F N 1.191 121.150 119.950 0.014 0.000 2.581 260 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 260 F C -0.538 175.264 175.800 0.002 0.000 1.113 260 F CA -1.194 56.816 58.000 0.017 0.000 0.935 260 F CB 1.950 40.961 39.000 0.019 0.000 1.232 260 F HN 0.817 nan 8.300 nan 0.000 0.445 261 R N 4.288 124.284 120.500 -0.841 0.000 2.575 261 R HA 0.762 5.102 4.340 -0.000 0.000 0.293 261 R C -0.472 175.168 176.300 -1.100 0.000 0.983 261 R CA -0.029 55.675 56.100 -0.660 0.000 0.887 261 R CB 1.750 31.862 30.300 -0.314 0.000 1.184 261 R HN 1.142 nan 8.270 nan 0.000 0.445 262 G N 1.677 110.111 108.800 -0.610 0.000 2.292 262 G HA2 0.327 4.287 3.960 -0.000 0.000 0.194 262 G HA3 0.327 4.287 3.960 -0.000 0.000 0.194 262 G C -1.794 173.123 174.900 0.028 0.000 1.329 262 G CA -0.253 44.614 45.100 -0.387 0.000 1.100 262 G HN 0.873 nan 8.290 nan 0.000 0.470 263 A N -1.778 121.115 122.820 0.122 0.000 2.527 263 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 263 A C -0.657 176.981 177.584 0.090 0.000 1.117 263 A CA 0.159 52.255 52.037 0.099 0.000 0.723 263 A CB 1.429 20.416 19.000 -0.021 0.000 1.313 263 A HN 1.971 nan 8.150 nan 0.000 0.411 264 C N 0.142 119.431 119.300 -0.017 0.000 2.994 264 C HA 0.707 5.167 4.460 -0.000 0.000 0.305 264 C C -0.757 174.177 174.990 -0.093 0.000 1.251 264 C CA -0.466 58.489 59.018 -0.105 0.000 1.478 264 C CB 1.155 28.812 27.740 -0.138 0.000 1.922 264 C HN 0.690 nan 8.230 nan 0.000 0.472 265 I N 1.947 122.451 120.570 -0.110 0.000 2.410 265 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 265 I C -0.279 175.914 176.117 0.127 0.000 1.009 265 I CA -0.098 61.212 61.300 0.017 0.000 1.111 265 I CB 1.170 39.208 38.000 0.063 0.000 1.262 265 I HN 0.633 nan 8.210 nan 0.000 0.443 266 E N 4.758 125.034 120.200 0.127 0.000 2.166 266 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 266 E C -1.064 175.621 176.600 0.141 0.000 0.941 266 E CA -0.586 55.891 56.400 0.130 0.000 0.784 266 E CB 2.202 31.927 29.700 0.041 0.000 1.115 266 E HN 0.373 nan 8.360 nan 0.000 0.399 267 D N 2.569 123.066 120.400 0.162 0.000 2.432 267 D HA 0.245 4.885 4.640 -0.000 0.000 0.265 267 D C 0.440 176.745 176.300 0.008 0.000 1.160 267 D CA -0.378 53.622 54.000 0.000 0.000 0.911 267 D CB 1.037 41.711 40.800 -0.211 0.000 1.052 267 D HN 0.506 nan 8.370 nan 0.000 0.508 268 A N 2.367 125.187 122.820 -0.001 0.000 1.972 268 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 268 A C 2.152 179.728 177.584 -0.013 0.000 1.169 268 A CA 1.895 53.931 52.037 -0.002 0.000 0.635 268 A CB -0.413 18.582 19.000 -0.009 0.000 0.810 268 A HN 0.565 nan 8.150 nan 0.000 0.446 269 S N -0.719 114.963 115.700 -0.031 0.000 2.419 269 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 269 S C 1.458 176.039 174.600 -0.031 0.000 1.019 269 S CA 1.520 59.699 58.200 -0.035 0.000 0.982 269 S CB -0.134 63.035 63.200 -0.051 0.000 0.789 269 S HN 0.443 nan 8.310 nan 0.000 0.490 270 K N 0.811 121.192 120.400 -0.031 0.000 2.387 270 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 270 K C 0.233 176.845 176.600 0.019 0.000 1.030 270 K CA 0.083 56.361 56.287 -0.015 0.000 1.099 270 K CB -0.261 32.215 32.500 -0.040 0.000 0.863 270 K HN 0.441 nan 8.250 nan 0.000 0.529 271 N N 1.475 120.188 118.700 0.021 0.000 2.721 271 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 271 N C -1.434 174.112 175.510 0.060 0.000 1.072 271 N CA 1.062 54.131 53.050 0.032 0.000 0.710 271 N CB -0.796 37.703 38.487 0.019 0.000 0.993 271 N HN 0.071 nan 8.380 nan 0.000 0.547 272 T N 0.215 114.834 114.554 0.108 0.000 2.893 272 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 272 T C -0.400 174.437 174.700 0.229 0.000 1.027 272 T CA -0.759 61.443 62.100 0.169 0.000 0.988 272 T CB 2.271 71.296 68.868 0.261 0.000 1.043 272 T HN 0.300 nan 8.240 nan 0.000 0.461 273 R N 2.052 122.609 120.500 0.096 0.000 2.621 273 R HA 0.699 5.039 4.340 -0.000 0.000 0.292 273 R C -1.576 174.598 176.300 -0.211 0.000 0.969 273 R CA -0.570 55.527 56.100 -0.005 0.000 0.887 273 R CB 1.338 31.616 30.300 -0.035 0.000 1.180 273 R HN 0.453 nan 8.270 nan 0.000 0.450 274 V N 4.931 124.588 119.914 -0.428 0.000 2.407 274 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 274 V C -0.259 175.619 176.094 -0.361 0.000 1.037 274 V CA -0.570 61.438 62.300 -0.487 0.000 0.900 274 V CB 1.642 33.041 31.823 -0.706 0.000 0.983 274 V HN 0.495 nan 8.190 nan 0.000 0.459 275 V N 5.514 125.173 119.914 -0.424 0.000 2.417 275 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 275 V C -0.895 175.020 176.094 -0.300 0.000 1.024 275 V CA -0.738 61.281 62.300 -0.468 0.000 0.861 275 V CB 1.617 32.909 31.823 -0.885 0.000 0.985 275 V HN 0.736 nan 8.190 nan 0.000 0.436 276 Y N 4.479 124.654 120.300 -0.208 0.000 2.712 276 Y HA 0.495 5.045 4.550 -0.000 0.000 0.328 276 Y C 0.151 176.032 175.900 -0.031 0.000 0.995 276 Y CA -1.268 56.768 58.100 -0.107 0.000 1.283 276 Y CB 0.917 39.289 38.460 -0.146 0.000 1.092 276 Y HN 0.838 nan 8.280 nan 0.000 0.519 280 S N 0.512 116.204 115.700 -0.014 0.000 2.469 280 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 280 S C 1.319 175.908 174.600 -0.019 0.000 0.998 280 S CA 1.585 59.774 58.200 -0.019 0.000 0.957 280 S CB -0.527 62.653 63.200 -0.033 0.000 0.764 280 S HN 0.733 nan 8.310 nan 0.000 0.514 281 E N 0.237 120.394 120.200 -0.071 0.000 2.265 281 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 281 E C -0.424 176.101 176.600 -0.125 0.000 0.996 281 E CA 0.687 57.031 56.400 -0.094 0.000 0.832 281 E CB -0.126 29.458 29.700 -0.193 0.000 0.756 281 E HN 0.564 nan 8.360 nan 0.000 0.491 282 Y N 0.330 120.705 120.300 0.125 0.000 2.383 282 Y HA 0.231 4.781 4.550 -0.000 0.000 0.344 282 Y C 1.090 177.006 175.900 0.026 0.000 0.986 282 Y CA -0.187 57.973 58.100 0.100 0.000 1.175 282 Y CB 1.048 39.545 38.460 0.061 0.000 1.152 282 Y HN -0.195 nan 8.280 nan 0.000 0.511 283 K N 2.291 122.787 120.400 0.160 0.000 2.391 283 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 283 K C -0.823 175.629 176.600 -0.246 0.000 1.087 283 K CA 0.276 56.554 56.287 -0.014 0.000 1.012 283 K CB 0.705 33.232 32.500 0.044 0.000 0.925 283 K HN 0.473 nan 8.250 nan 0.000 0.547 284 Y N -0.032 120.295 120.300 0.046 0.000 2.638 284 Y HA 0.569 5.119 4.550 -0.000 0.000 0.339 284 Y C -0.943 174.993 175.900 0.060 0.000 1.084 284 Y CA -1.168 56.945 58.100 0.021 0.000 1.068 284 Y CB 2.017 40.426 38.460 -0.085 0.000 1.294 284 Y HN -0.219 nan 8.280 nan 0.000 0.480 285 L N 0.877 122.247 121.223 0.245 0.000 2.549 285 L HA 0.764 5.104 4.340 -0.000 0.000 0.259 285 L C -2.050 174.939 176.870 0.198 0.000 0.934 285 L CA -0.670 54.276 54.840 0.177 0.000 0.865 285 L CB 1.883 44.012 42.059 0.116 0.000 1.352 285 L HN 0.440 nan 8.230 nan 0.000 0.410 286 V N 5.200 125.197 119.914 0.139 0.000 2.459 286 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 286 V C -0.230 175.960 176.094 0.160 0.000 1.029 286 V CA -0.417 61.959 62.300 0.128 0.000 0.874 286 V CB 1.746 33.601 31.823 0.054 0.000 0.985 286 V HN 0.616 nan 8.190 nan 0.000 0.438 287 I N 4.961 125.660 120.570 0.215 0.000 2.378 287 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 287 I C -1.535 174.761 176.117 0.300 0.000 0.992 287 I CA -0.432 61.005 61.300 0.227 0.000 1.154 287 I CB 1.042 39.161 38.000 0.198 0.000 1.315 287 I HN 0.841 nan 8.210 nan 0.000 0.448 288 W N 9.093 130.419 121.300 0.042 0.000 2.968 288 W HA 0.394 5.054 4.660 -0.000 0.000 0.337 288 W C -0.814 175.682 176.519 -0.037 0.000 1.060 288 W CA -0.706 56.651 57.345 0.020 0.000 1.240 288 W CB 1.142 30.614 29.460 0.020 0.000 1.370 288 W HN 0.568 nan 8.180 nan 0.000 0.459 289 N N 3.678 122.016 118.700 -0.603 0.000 2.238 289 N HA 0.127 4.867 4.740 -0.000 0.000 0.222 289 N C -0.080 174.760 175.510 -1.117 0.000 1.133 289 N CA 0.161 52.763 53.050 -0.747 0.000 0.854 289 N CB -0.242 38.002 38.487 -0.404 0.000 1.041 289 N HN 0.489 nan 8.380 nan 0.000 0.510 293 D N 0.206 120.527 120.400 -0.131 0.000 2.462 293 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 293 D C 1.027 177.308 176.300 -0.032 0.000 1.173 293 D CA -0.187 53.774 54.000 -0.066 0.000 0.831 293 D CB 0.259 41.034 40.800 -0.041 0.000 1.001 293 D HN 0.287 nan 8.370 nan 0.000 0.499 294 K N 0.705 121.084 120.400 -0.034 0.000 2.478 294 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 294 K C -0.115 176.585 176.600 0.167 0.000 1.033 294 K CA -0.498 55.839 56.287 0.083 0.000 1.091 294 K CB 0.658 33.264 32.500 0.177 0.000 0.844 294 K HN -0.213 nan 8.250 nan 0.000 0.507 295 K N -0.153 120.294 120.400 0.078 0.000 3.230 295 K HA -0.218 4.102 4.320 -0.000 0.000 0.285 295 K C -0.732 175.992 176.600 0.205 0.000 1.196 295 K CA 1.221 57.568 56.287 0.100 0.000 0.838 295 K CB -2.743 29.809 32.500 0.086 0.000 1.262 295 K HN 0.561 nan 8.250 nan 0.000 0.492 296 Y N -3.151 117.138 120.300 -0.020 0.000 2.656 296 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 296 Y C -1.379 174.513 175.900 -0.013 0.000 1.179 296 Y CA -0.862 57.245 58.100 0.011 0.000 1.050 296 Y CB 1.230 39.688 38.460 -0.004 0.000 1.308 296 Y HN 0.118 nan 8.280 nan 0.000 0.456 297 A N 0.707 123.528 122.820 0.002 0.000 2.549 297 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 297 A C -1.772 175.945 177.584 0.221 0.000 1.061 297 A CA -0.685 51.282 52.037 -0.117 0.000 0.690 297 A CB 0.998 19.974 19.000 -0.039 0.000 1.287 297 A HN 1.006 nan 8.150 nan 0.000 0.402 298 C N 1.741 121.174 119.300 0.221 0.000 2.295 298 C HA 0.657 5.117 4.460 -0.000 0.000 0.331 298 C C 0.023 175.206 174.990 0.320 0.000 1.280 298 C CA -0.221 59.029 59.018 0.387 0.000 1.746 298 C CB -0.794 27.233 27.740 0.477 0.000 2.328 298 C HN 0.576 nan 8.230 nan 0.000 0.521 299 I N 3.400 124.217 120.570 0.412 0.000 2.411 299 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 299 I C -0.281 176.051 176.117 0.359 0.000 1.012 299 I CA 0.038 61.535 61.300 0.330 0.000 1.119 299 I CB 0.903 39.073 38.000 0.282 0.000 1.261 299 I HN 0.688 nan 8.210 nan 0.000 0.448 300 E N 8.298 128.616 120.200 0.196 0.000 2.256 300 E HA 0.294 4.644 4.350 -0.000 0.000 0.243 300 E C -2.533 174.134 176.600 0.112 0.000 0.925 300 E CA -1.868 54.616 56.400 0.140 0.000 0.748 300 E CB 1.164 30.854 29.700 -0.017 0.000 1.206 300 E HN 0.273 nan 8.360 nan 0.000 0.428 301 P HA 0.015 nan 4.420 nan 0.000 0.275 301 P C -0.678 176.729 177.300 0.179 0.000 1.228 301 P CA -0.127 62.981 63.100 0.014 0.000 0.786 301 P CB 0.993 32.478 31.700 -0.357 0.000 0.927 302 Q N -0.353 119.624 119.800 0.295 0.000 2.379 302 Q HA 0.267 4.607 4.340 -0.000 0.000 0.278 302 Q C 0.885 177.092 176.000 0.346 0.000 1.068 302 Q CA -0.619 55.366 55.803 0.303 0.000 0.816 302 Q CB 1.741 30.567 28.738 0.148 0.000 1.387 302 Q HN 0.457 nan 8.270 nan 0.000 0.413 303 T N -2.680 111.991 114.554 0.195 0.000 3.035 303 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 303 T C 0.770 175.522 174.700 0.086 0.000 1.109 303 T CA 0.971 63.107 62.100 0.060 0.000 1.119 303 T CB -0.002 68.757 68.868 -0.182 0.000 0.900 303 T HN 0.543 nan 8.240 nan 0.000 0.503 304 S N -0.554 115.180 115.700 0.058 0.000 2.625 304 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 304 S C -0.691 173.663 174.600 -0.410 0.000 1.161 304 S CA -1.234 56.929 58.200 -0.063 0.000 0.820 304 S CB 1.174 64.326 63.200 -0.081 0.000 1.137 304 S HN 0.342 nan 8.310 nan 0.000 0.470 305 I N 1.422 121.393 120.570 -0.997 0.000 2.938 305 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 305 I C 0.099 175.849 176.117 -0.611 0.000 1.182 305 I CA -0.860 59.664 61.300 -1.293 0.000 1.388 305 I CB 0.298 37.401 38.000 -1.494 0.000 1.390 305 I HN 0.643 nan 8.210 nan 0.000 0.600 306 I N 6.435 126.720 120.570 -0.476 0.000 2.845 306 I HA -0.170 4.000 4.170 -0.000 0.000 0.296 306 I C 1.058 176.983 176.117 -0.320 0.000 1.216 306 I CA 0.754 61.867 61.300 -0.312 0.000 1.438 306 I CB -0.232 37.626 38.000 -0.237 0.000 1.342 306 I HN 0.829 nan 8.210 nan 0.000 0.577 307 N N 3.080 121.610 118.700 -0.284 0.000 2.741 307 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 307 N C 1.296 176.579 175.510 -0.378 0.000 1.115 307 N CA 1.013 53.890 53.050 -0.287 0.000 0.724 307 N CB -0.767 37.590 38.487 -0.217 0.000 1.090 307 N HN 0.801 nan 8.380 nan 0.000 0.558 308 S N -1.558 113.881 115.700 -0.434 0.000 2.402 308 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 308 S C -0.735 173.407 174.600 -0.763 0.000 1.030 308 S CA 1.173 59.088 58.200 -0.475 0.000 1.003 308 S CB -0.775 62.226 63.200 -0.332 0.000 0.813 308 S HN 0.371 nan 8.310 nan 0.000 0.477 309 P HA 0.089 nan 4.420 nan 0.000 0.226 309 P C 0.762 177.634 177.300 -0.713 0.000 1.153 309 P CA 0.870 63.007 63.100 -1.604 0.000 0.777 309 P CB -0.099 30.413 31.700 -1.979 0.000 0.794 310 N N -1.249 117.179 118.700 -0.454 0.000 2.294 310 N HA 0.042 4.782 4.740 -0.000 0.000 0.186 310 N C 0.320 175.724 175.510 -0.176 0.000 1.107 310 N CA 0.200 53.114 53.050 -0.227 0.000 0.884 310 N CB 0.322 38.713 38.487 -0.159 0.000 1.030 310 N HN 0.044 nan 8.380 nan 0.000 0.482 311 V N 0.096 119.882 119.914 -0.213 0.000 2.963 311 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 311 V C 1.172 177.211 176.094 -0.092 0.000 1.077 311 V CA -0.313 61.899 62.300 -0.147 0.000 1.124 311 V CB 0.949 32.664 31.823 -0.181 0.000 0.987 311 V HN -0.040 nan 8.190 nan 0.000 0.487 312 K N 2.054 122.423 120.400 -0.051 0.000 2.525 312 K HA 0.243 4.563 4.320 -0.000 0.000 0.192 312 K C 0.262 176.859 176.600 -0.005 0.000 1.029 312 K CA 0.192 56.466 56.287 -0.022 0.000 1.029 312 K CB -0.215 32.280 32.500 -0.008 0.000 0.814 312 K HN 0.599 nan 8.250 nan 0.000 0.503 313 L N 2.243 123.460 121.223 -0.011 0.000 2.436 313 L HA 0.031 4.370 4.340 -0.000 0.000 0.265 313 L C 0.780 177.661 176.870 0.018 0.000 1.168 313 L CA -0.658 54.193 54.840 0.019 0.000 0.815 313 L CB 0.295 42.360 42.059 0.010 0.000 1.109 313 L HN 0.212 nan 8.230 nan 0.000 0.462 314 D N 1.906 122.328 120.400 0.037 0.000 2.368 314 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 314 D C 0.749 177.075 176.300 0.042 0.000 1.169 314 D CA -0.204 53.819 54.000 0.039 0.000 0.906 314 D CB 0.832 41.656 40.800 0.041 0.000 1.187 314 D HN 0.423 nan 8.370 nan 0.000 0.435 315 R N 0.229 120.757 120.500 0.048 0.000 2.152 315 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 315 R C 2.277 178.605 176.300 0.046 0.000 1.117 315 R CA 1.416 57.549 56.100 0.055 0.000 0.981 315 R CB -0.271 30.059 30.300 0.050 0.000 0.870 315 R HN 0.689 nan 8.270 nan 0.000 0.451 316 S N -0.063 115.663 115.700 0.043 0.000 2.419 316 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 316 S C 1.986 176.625 174.600 0.066 0.000 1.016 316 S CA 1.052 59.279 58.200 0.045 0.000 0.974 316 S CB -0.177 63.047 63.200 0.039 0.000 0.786 316 S HN 0.046 nan 8.310 nan 0.000 0.492 317 V N 2.347 122.308 119.914 0.079 0.000 2.426 317 V HA -0.036 4.084 4.120 -0.000 0.000 0.242 317 V C 3.084 179.243 176.094 0.109 0.000 1.036 317 V CA 1.539 63.908 62.300 0.116 0.000 1.044 317 V CB -0.774 31.137 31.823 0.147 0.000 0.688 317 V HN 0.758 nan 8.190 nan 0.000 0.462 318 S N 0.599 116.316 115.700 0.028 0.000 2.402 318 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 318 S C 1.867 176.461 174.600 -0.011 0.000 1.021 318 S CA 1.449 59.598 58.200 -0.086 0.000 0.974 318 S CB -0.122 63.011 63.200 -0.111 0.000 0.800 318 S HN 1.301 nan 8.310 nan 0.000 0.484 319 G N 0.302 109.144 108.800 0.070 0.000 2.179 319 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 319 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 319 G C -0.064 174.864 174.900 0.046 0.000 0.977 319 G CA 0.148 45.291 45.100 0.072 0.000 0.641 319 G HN 0.664 nan 8.290 nan 0.000 0.533 320 F N 2.371 122.244 119.950 -0.128 0.000 2.572 320 F HA 0.562 5.089 4.527 -0.000 0.000 0.370 320 F C 0.698 176.431 175.800 -0.111 0.000 1.103 320 F CA -0.009 57.896 58.000 -0.159 0.000 1.286 320 F CB 0.478 39.365 39.000 -0.188 0.000 1.105 320 F HN 0.211 nan 8.300 nan 0.000 0.583 321 K N 2.486 122.418 120.400 -0.780 0.000 2.495 321 K HA 0.579 4.899 4.320 -0.000 0.000 0.268 321 K C -1.008 175.109 176.600 -0.806 0.000 1.008 321 K CA -1.005 54.911 56.287 -0.619 0.000 0.882 321 K CB 2.237 34.565 32.500 -0.286 0.000 1.443 321 K HN 0.634 nan 8.250 nan 0.000 0.447 322 T N -1.742 112.531 114.554 -0.467 0.000 2.906 322 T HA 0.608 4.958 4.350 -0.000 0.000 0.295 322 T C -0.764 173.835 174.700 -0.168 0.000 1.075 322 T CA -0.940 60.962 62.100 -0.330 0.000 1.005 322 T CB 0.845 69.559 68.868 -0.257 0.000 1.136 322 T HN 0.337 nan 8.240 nan 0.000 0.498 323 L N 2.042 123.196 121.223 -0.116 0.000 2.296 323 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 323 L C 0.552 177.404 176.870 -0.031 0.000 1.023 323 L CA -1.131 53.675 54.840 -0.057 0.000 0.812 323 L CB 1.663 43.699 42.059 -0.038 0.000 1.223 323 L HN 0.659 nan 8.230 nan 0.000 0.421 324 K N 3.081 123.473 120.400 -0.013 0.000 2.230 324 K HA 0.181 4.501 4.320 -0.000 0.000 0.253 324 K C -2.317 174.300 176.600 0.027 0.000 1.008 324 K CA -1.530 54.762 56.287 0.009 0.000 0.910 324 K CB -0.002 32.503 32.500 0.008 0.000 0.994 324 K HN 0.248 nan 8.250 nan 0.000 0.495 325 P HA -0.102 nan 4.420 nan 0.000 0.262 325 P C -0.234 177.094 177.300 0.047 0.000 1.182 325 P CA 0.779 63.916 63.100 0.062 0.000 0.761 325 P CB 0.249 31.987 31.700 0.063 0.000 0.795 326 N N -0.049 118.685 118.700 0.055 0.000 2.778 326 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 326 N C -0.134 175.392 175.510 0.026 0.000 1.069 326 N CA 1.233 54.309 53.050 0.042 0.000 0.831 326 N CB -1.114 37.394 38.487 0.034 0.000 1.142 326 N HN 0.619 nan 8.380 nan 0.000 0.573 327 E N 0.092 120.306 120.200 0.023 0.000 2.277 327 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 327 E C -0.347 176.258 176.600 0.007 0.000 1.022 327 E CA -0.177 56.228 56.400 0.009 0.000 0.853 327 E CB 0.726 30.429 29.700 0.005 0.000 1.086 327 E HN 0.371 nan 8.360 nan 0.000 0.397 328 S N 2.936 118.634 115.700 -0.003 0.000 2.607 328 S HA 0.543 5.013 4.470 -0.000 0.000 0.303 328 S C -1.185 173.431 174.600 0.025 0.000 1.086 328 S CA -0.970 57.226 58.200 -0.007 0.000 0.995 328 S CB 0.980 64.158 63.200 -0.037 0.000 1.084 328 S HN 0.652 nan 8.310 nan 0.000 0.507 329 W N 2.047 123.245 121.300 -0.171 0.000 2.666 329 W HA 0.689 5.348 4.660 -0.000 0.000 0.334 329 W C -0.855 175.561 176.519 -0.172 0.000 1.051 329 W CA -0.287 56.954 57.345 -0.173 0.000 1.224 329 W CB 1.909 31.246 29.460 -0.205 0.000 1.405 329 W HN 1.051 nan 8.180 nan 0.000 0.513 330 S N 4.005 119.002 115.700 -1.171 0.000 2.546 330 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 330 S C -0.826 172.793 174.600 -1.635 0.000 1.121 330 S CA -0.663 56.815 58.200 -1.204 0.000 0.887 330 S CB 1.532 64.413 63.200 -0.532 0.000 1.094 330 S HN 1.108 nan 8.310 nan 0.000 0.474 331 G N 0.430 108.467 108.800 -1.271 0.000 2.612 331 G HA2 0.672 4.632 3.960 -0.000 0.000 0.298 331 G HA3 0.672 4.632 3.960 -0.000 0.000 0.298 331 G C -1.713 173.122 174.900 -0.109 0.000 1.336 331 G CA -0.873 43.840 45.100 -0.645 0.000 0.953 331 G HN 0.995 nan 8.290 nan 0.000 0.482 332 V N -0.112 119.831 119.914 0.049 0.000 2.588 332 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 332 V C -0.438 175.744 176.094 0.147 0.000 1.042 332 V CA -0.584 61.757 62.300 0.070 0.000 0.877 332 V CB 1.435 33.255 31.823 -0.005 0.000 0.996 332 V HN 0.957 nan 8.190 nan 0.000 0.425 333 C N 3.894 123.256 119.300 0.104 0.000 2.779 333 C HA 0.724 5.184 4.460 -0.000 0.000 0.314 333 C C -0.190 174.880 174.990 0.133 0.000 1.231 333 C CA -1.171 57.895 59.018 0.081 0.000 1.652 333 C CB 2.066 29.839 27.740 0.055 0.000 2.198 333 C HN 0.890 nan 8.230 nan 0.000 0.483 334 K N 1.271 121.790 120.400 0.199 0.000 2.422 334 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 334 K C -1.660 175.120 176.600 0.300 0.000 0.933 334 K CA -0.371 56.069 56.287 0.255 0.000 0.798 334 K CB 1.855 34.548 32.500 0.321 0.000 1.238 334 K HN 0.485 nan 8.250 nan 0.000 0.428 335 L N 3.940 125.293 121.223 0.217 0.000 2.381 335 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 335 L C -1.274 175.673 176.870 0.129 0.000 0.988 335 L CA -0.902 53.989 54.840 0.084 0.000 0.824 335 L CB 1.012 43.064 42.059 -0.012 0.000 1.263 335 L HN 0.699 nan 8.230 nan 0.000 0.410 336 Y N 1.518 121.823 120.300 0.009 0.000 2.689 336 Y HA 0.718 5.268 4.550 -0.000 0.000 0.333 336 Y C -1.228 174.718 175.900 0.076 0.000 1.208 336 Y CA -1.430 56.694 58.100 0.040 0.000 1.055 336 Y CB 1.019 39.504 38.460 0.041 0.000 1.304 336 Y HN 0.245 nan 8.280 nan 0.000 0.455 337 I N 1.914 122.687 120.570 0.339 0.000 2.441 337 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 337 I C -0.769 175.463 176.117 0.192 0.000 0.994 337 I CA -0.671 60.713 61.300 0.140 0.000 1.144 337 I CB 2.009 40.068 38.000 0.098 0.000 1.314 337 I HN 0.817 nan 8.210 nan 0.000 0.445 338 E N 4.099 124.361 120.200 0.103 0.000 2.408 338 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 338 E C -1.416 175.221 176.600 0.061 0.000 0.935 338 E CA -1.047 55.419 56.400 0.110 0.000 0.775 338 E CB 1.339 31.132 29.700 0.156 0.000 1.277 338 E HN 0.336 nan 8.360 nan 0.000 0.455 339 N N 0.000 118.732 118.700 0.053 0.000 1.763 339 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 339 N CA 0.000 53.074 53.050 0.039 0.000 0.885 339 N CB 0.000 38.505 38.487 0.029 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667