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 1j72_1_A DATA FIRST_RESID 11 DATA SEQUENCE PFPGSVQDPG LHVWRVEKLK PVPVAQENQG VFFSGDSYLV LHNGPEEVSH DATA SEQUENCE LHLWIGQQSS RDEQGACAVL AVQLDDYLGG RPVQHREVQG NESDLFMSYF DATA SEQUENCE PRGLKYQEGG VESGFKHVVP NEVVVQRLYQ VKGKKNIRAT ERALNWDSFN DATA SEQUENCE TGDCFILDLG QNIFAWCGGK SNILERNKAR DLALAIRDSE RQGKAQVEIV DATA SEQUENCE TDGEEPAEMI QVLGPKPALK EGNPEEDLTA DKANAQAAAL YKVSDATGQM DATA SEQUENCE NLTKVADSSP FALELLISDD CFVLDNGLCG KIYIWKGRKA NEKERQAALQ DATA SEQUENCE VAEGFISRMQ YAPNTQVEIL PQGRESPIFK QFFKDWK 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.090 177.300 -0.349 0.000 1.155 11 P CA 0.000 62.993 63.100 -0.177 0.000 0.800 11 P CB 0.000 31.564 31.700 -0.226 0.000 0.726 12 F N 1.133 120.914 119.950 -0.282 0.000 2.541 12 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 12 F C -1.141 174.544 175.800 -0.193 0.000 1.057 12 F CA -2.088 55.698 58.000 -0.356 0.000 0.975 12 F CB 0.887 39.541 39.000 -0.575 0.000 1.246 12 F HN -0.338 nan 8.300 nan 0.000 0.484 13 P HA 0.008 nan 4.420 nan 0.000 0.231 13 P C 1.104 178.483 177.300 0.133 0.000 1.154 13 P CA 1.563 64.782 63.100 0.198 0.000 0.762 13 P CB -0.311 31.613 31.700 0.374 0.000 0.790 14 G N 0.069 108.891 108.800 0.036 0.000 2.746 14 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.236 14 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.236 14 G C 1.057 175.967 174.900 0.016 0.000 1.172 14 G CA 0.758 45.831 45.100 -0.044 0.000 0.736 14 G HN 0.516 nan 8.290 nan 0.000 0.519 15 S N 0.944 116.697 115.700 0.087 0.000 2.954 15 S HA 0.397 4.867 4.470 -0.000 0.000 0.234 15 S C 1.754 176.392 174.600 0.064 0.000 0.978 15 S CA 0.784 59.047 58.200 0.105 0.000 1.045 15 S CB 0.624 63.906 63.200 0.137 0.000 0.807 15 S HN 0.688 nan 8.310 nan 0.000 0.508 16 V N 0.860 120.746 119.914 -0.046 0.000 2.515 16 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 16 V C 3.325 179.301 176.094 -0.196 0.000 1.058 16 V CA 2.201 64.330 62.300 -0.285 0.000 1.064 16 V CB -1.668 30.014 31.823 -0.235 0.000 0.675 16 V HN 0.788 nan 8.190 nan 0.000 0.461 17 Q N 0.529 120.333 119.800 0.006 0.000 2.124 17 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 17 Q C 1.327 177.378 176.000 0.084 0.000 0.977 17 Q CA 1.751 57.588 55.803 0.057 0.000 0.850 17 Q CB -1.694 27.097 28.738 0.088 0.000 0.901 17 Q HN 0.832 nan 8.270 nan 0.000 0.429 18 D N 1.866 122.336 120.400 0.116 0.000 2.567 18 D HA 0.232 4.872 4.640 -0.000 0.000 0.228 18 D C -1.838 174.592 176.300 0.218 0.000 1.185 18 D CA -0.214 53.886 54.000 0.167 0.000 0.874 18 D CB -0.559 40.370 40.800 0.215 0.000 1.219 18 D HN 0.513 nan 8.370 nan 0.000 0.494 19 P HA 0.478 nan 4.420 nan 0.000 0.270 19 P C 0.948 178.279 177.300 0.052 0.000 1.223 19 P CA 1.219 64.371 63.100 0.086 0.000 0.785 19 P CB 0.860 32.582 31.700 0.036 0.000 0.923 20 G N 0.687 109.500 108.800 0.021 0.000 2.466 20 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 20 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 20 G C -1.620 173.277 174.900 -0.006 0.000 1.237 20 G CA -0.173 44.908 45.100 -0.032 0.000 0.954 20 G HN 0.740 nan 8.290 nan 0.000 0.580 21 L N 0.893 122.004 121.223 -0.185 0.000 2.322 21 L HA 0.869 5.209 4.340 -0.000 0.000 0.281 21 L C -0.507 176.095 176.870 -0.446 0.000 1.014 21 L CA -0.693 54.032 54.840 -0.192 0.000 0.815 21 L CB 1.741 43.628 42.059 -0.287 0.000 1.247 21 L HN 0.747 nan 8.230 nan 0.000 0.421 22 H N 2.940 121.922 119.070 -0.147 0.000 2.600 22 H HA 0.736 5.292 4.556 -0.000 0.000 0.357 22 H C -1.121 173.902 175.328 -0.508 0.000 1.106 22 H CA -0.664 55.121 56.048 -0.438 0.000 1.193 22 H CB 2.044 31.446 29.762 -0.600 0.000 1.594 22 H HN 0.339 nan 8.280 nan 0.000 0.526 23 V N 3.245 122.858 119.914 -0.501 0.000 2.656 23 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 23 V C -1.020 174.912 176.094 -0.271 0.000 1.051 23 V CA -0.772 61.446 62.300 -0.136 0.000 0.893 23 V CB 1.713 33.613 31.823 0.130 0.000 0.999 23 V HN 0.694 nan 8.190 nan 0.000 0.426 24 W N 2.994 124.563 121.300 0.448 0.000 2.998 24 W HA 0.548 5.208 4.660 -0.000 0.000 0.335 24 W C -0.288 176.399 176.519 0.280 0.000 1.110 24 W CA -0.914 56.630 57.345 0.331 0.000 1.230 24 W CB 2.355 31.999 29.460 0.307 0.000 1.405 24 W HN 0.450 nan 8.180 nan 0.000 0.493 25 R N 2.000 122.646 120.500 0.243 0.000 2.229 25 R HA 0.441 4.780 4.340 -0.000 0.000 0.332 25 R C -0.662 175.582 176.300 -0.092 0.000 0.989 25 R CA -0.377 55.528 56.100 -0.325 0.000 0.842 25 R CB 1.135 31.197 30.300 -0.396 0.000 1.119 25 R HN 0.295 nan 8.270 nan 0.000 0.456 26 V N 5.213 125.082 119.914 -0.074 0.000 2.434 26 V HA -0.062 4.058 4.120 -0.000 0.000 0.281 26 V C 0.970 177.042 176.094 -0.037 0.000 1.005 26 V CA 0.555 62.842 62.300 -0.021 0.000 1.089 26 V CB 0.674 32.504 31.823 0.012 0.000 0.978 26 V HN 0.857 nan 8.190 nan 0.000 0.474 27 E N 5.280 125.466 120.200 -0.023 0.000 3.145 27 E HA 0.229 4.578 4.350 -0.000 0.000 0.412 27 E C 1.961 178.559 176.600 -0.003 0.000 0.371 27 E CA 1.027 57.425 56.400 -0.003 0.000 2.392 27 E CB -0.217 29.484 29.700 0.002 0.000 2.126 27 E HN 0.540 nan 8.360 nan 0.000 0.483 28 K N 0.379 120.774 120.400 -0.008 0.000 1.984 28 K HA 0.051 4.371 4.320 -0.000 0.000 0.219 28 K C 2.047 178.632 176.600 -0.025 0.000 1.033 28 K CA 2.004 58.285 56.287 -0.010 0.000 0.983 28 K CB -1.234 31.259 32.500 -0.012 0.000 0.762 28 K HN 0.292 nan 8.250 nan 0.000 0.445 29 L N -0.060 121.138 121.223 -0.042 0.000 2.966 29 L HA 0.258 4.598 4.340 -0.000 0.000 0.262 29 L C 0.910 177.717 176.870 -0.105 0.000 1.165 29 L CA -0.015 54.788 54.840 -0.062 0.000 0.978 29 L CB 0.999 43.026 42.059 -0.053 0.000 1.337 29 L HN 0.386 nan 8.230 nan 0.000 0.563 30 K N 1.931 122.272 120.400 -0.098 0.000 2.234 30 K HA 0.572 4.892 4.320 -0.000 0.000 0.277 30 K C -2.737 173.775 176.600 -0.147 0.000 1.038 30 K CA -1.754 54.449 56.287 -0.141 0.000 0.888 30 K CB -0.209 32.236 32.500 -0.091 0.000 1.091 30 K HN -0.192 nan 8.250 nan 0.000 0.467 31 P HA 0.162 nan 4.420 nan 0.000 0.280 31 P C -0.413 176.876 177.300 -0.018 0.000 1.300 31 P CA -0.343 62.624 63.100 -0.222 0.000 0.785 31 P CB 1.058 32.321 31.700 -0.729 0.000 0.874 32 V N 6.087 126.090 119.914 0.149 0.000 2.407 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 32 V C -2.373 173.953 176.094 0.388 0.000 1.037 32 V CA -3.030 59.398 62.300 0.214 0.000 0.900 32 V CB 1.193 33.083 31.823 0.112 0.000 0.983 32 V HN 0.313 nan 8.190 nan 0.000 0.459 33 P HA 0.078 nan 4.420 nan 0.000 0.267 33 P C -0.302 177.064 177.300 0.110 0.000 1.209 33 P CA 0.271 63.515 63.100 0.241 0.000 0.763 33 P CB 0.618 32.447 31.700 0.215 0.000 0.816 34 V N 4.000 123.944 119.914 0.050 0.000 2.521 34 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 34 V C 1.167 177.261 176.094 0.001 0.000 1.034 34 V CA -0.359 61.979 62.300 0.064 0.000 1.045 34 V CB 0.129 32.011 31.823 0.097 0.000 0.974 34 V HN 0.709 nan 8.190 nan 0.000 0.480 35 A N 4.579 127.405 122.820 0.008 0.000 2.558 35 A HA 0.275 4.595 4.320 -0.000 0.000 0.262 35 A C 1.704 179.266 177.584 -0.036 0.000 1.049 35 A CA 0.874 52.905 52.037 -0.010 0.000 0.804 35 A CB -0.360 18.636 19.000 -0.007 0.000 0.957 35 A HN 1.381 nan 8.150 nan 0.000 0.520 36 Q N 1.731 121.506 119.800 -0.041 0.000 2.207 36 Q HA -0.314 4.026 4.340 -0.000 0.000 0.215 36 Q C 2.050 178.016 176.000 -0.056 0.000 1.006 36 Q CA 3.992 59.761 55.803 -0.056 0.000 0.903 36 Q CB -1.677 27.030 28.738 -0.052 0.000 0.947 36 Q HN 1.510 nan 8.270 nan 0.000 0.414 37 E N 1.597 121.768 120.200 -0.047 0.000 2.001 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 37 E C 1.891 178.451 176.600 -0.066 0.000 1.002 37 E CA 1.189 57.559 56.400 -0.049 0.000 0.819 37 E CB -1.037 28.639 29.700 -0.039 0.000 0.769 37 E HN 0.844 nan 8.360 nan 0.000 0.454 38 N N 1.125 119.782 118.700 -0.072 0.000 2.503 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 38 N C 0.343 175.745 175.510 -0.180 0.000 1.048 38 N CA 0.555 53.542 53.050 -0.106 0.000 0.905 38 N CB -0.136 38.302 38.487 -0.082 0.000 0.951 38 N HN 0.599 nan 8.380 nan 0.000 0.446 39 Q N -0.326 119.381 119.800 -0.154 0.000 2.333 39 Q HA 0.110 4.450 4.340 -0.000 0.000 0.299 39 Q C 1.119 176.933 176.000 -0.310 0.000 1.067 39 Q CA 0.865 56.543 55.803 -0.207 0.000 0.943 39 Q CB 0.442 29.160 28.738 -0.032 0.000 1.233 39 Q HN 0.369 nan 8.270 nan 0.000 0.401 40 G N 0.467 108.819 108.800 -0.746 0.000 2.195 40 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.224 40 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.224 40 G C 0.020 174.424 174.900 -0.826 0.000 0.990 40 G CA 0.021 44.573 45.100 -0.912 0.000 0.639 40 G HN 0.883 nan 8.290 nan 0.000 0.514 41 V N -1.615 117.803 119.914 -0.827 0.000 2.384 41 V HA 0.887 5.007 4.120 -0.000 0.000 0.287 41 V C -0.588 174.992 176.094 -0.858 0.000 1.020 41 V CA -1.581 60.390 62.300 -0.548 0.000 0.850 41 V CB 1.104 32.760 31.823 -0.279 0.000 0.987 41 V HN 0.322 nan 8.190 nan 0.000 0.436 42 F N 5.337 125.054 119.950 -0.388 0.000 2.467 42 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 42 F C -0.186 175.613 175.800 -0.002 0.000 1.123 42 F CA -1.053 56.573 58.000 -0.622 0.000 0.964 42 F CB 1.892 39.947 39.000 -1.575 0.000 1.136 42 F HN 0.698 nan 8.300 nan 0.000 0.447 43 F N 3.110 123.260 119.950 0.334 0.000 2.471 43 F HA 0.165 4.692 4.527 0.000 0.000 0.365 43 F C 1.475 177.566 175.800 0.484 0.000 1.095 43 F CA -0.277 57.935 58.000 0.353 0.000 1.174 43 F CB 1.007 40.194 39.000 0.310 0.000 1.105 43 F HN 0.595 nan 8.300 nan 0.000 0.535 44 S N 2.989 118.647 115.700 -0.069 0.000 2.595 44 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 44 S C 1.664 175.973 174.600 -0.485 0.000 0.974 44 S CA 0.587 58.705 58.200 -0.135 0.000 0.942 44 S CB -0.378 62.769 63.200 -0.089 0.000 0.766 44 S HN 0.869 nan 8.310 nan 0.000 0.536 45 G N 0.122 108.187 108.800 -1.225 0.000 2.838 45 G HA2 0.203 4.163 3.960 -0.000 0.000 0.210 45 G HA3 0.203 4.163 3.960 -0.000 0.000 0.210 45 G C 0.051 174.770 174.900 -0.302 0.000 1.153 45 G CA -0.105 44.516 45.100 -0.799 0.000 0.778 45 G HN 0.431 nan 8.290 nan 0.000 0.539 46 D N -0.514 119.811 120.400 -0.125 0.000 2.506 46 D HA 0.665 5.305 4.640 -0.000 0.000 0.254 46 D C -0.487 175.941 176.300 0.213 0.000 1.089 46 D CA -0.220 53.849 54.000 0.114 0.000 1.050 46 D CB 1.697 42.609 40.800 0.188 0.000 1.221 46 D HN -0.093 nan 8.370 nan 0.000 0.589 47 S N -0.751 115.047 115.700 0.164 0.000 2.568 47 S HA 0.636 5.106 4.470 -0.000 0.000 0.293 47 S C -1.293 173.511 174.600 0.340 0.000 1.089 47 S CA -0.546 57.815 58.200 0.268 0.000 0.945 47 S CB 0.944 64.192 63.200 0.081 0.000 1.077 47 S HN 0.251 nan 8.310 nan 0.000 0.485 48 Y N 0.638 121.215 120.300 0.461 0.000 2.570 48 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 48 Y C -0.503 175.697 175.900 0.499 0.000 1.014 48 Y CA -1.019 57.397 58.100 0.527 0.000 1.063 48 Y CB 1.154 40.025 38.460 0.685 0.000 1.272 48 Y HN 0.383 nan 8.280 nan 0.000 0.477 49 L N 2.877 124.553 121.223 0.755 0.000 2.342 49 L HA 0.589 4.928 4.340 -0.000 0.000 0.276 49 L C -1.090 176.305 176.870 0.874 0.000 0.997 49 L CA -0.851 54.434 54.840 0.741 0.000 0.838 49 L CB 1.589 44.071 42.059 0.705 0.000 1.224 49 L HN 0.368 nan 8.230 nan 0.000 0.416 50 V N 6.027 126.403 119.914 0.771 0.000 2.378 50 V HA 0.499 4.619 4.120 -0.000 0.000 0.288 50 V C -1.013 175.489 176.094 0.679 0.000 1.016 50 V CA -0.551 62.176 62.300 0.711 0.000 0.840 50 V CB 1.873 34.224 31.823 0.880 0.000 0.994 50 V HN 0.547 nan 8.190 nan 0.000 0.431 51 L N 7.459 129.002 121.223 0.533 0.000 2.298 51 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 51 L C -0.593 176.487 176.870 0.351 0.000 1.013 51 L CA 0.019 55.146 54.840 0.479 0.000 0.824 51 L CB 1.180 43.533 42.059 0.490 0.000 1.221 51 L HN 0.815 nan 8.230 nan 0.000 0.418 52 H N 5.977 125.150 119.070 0.172 0.000 2.551 52 H HA 0.447 5.003 4.556 -0.000 0.000 0.321 52 H C -1.349 174.017 175.328 0.063 0.000 1.028 52 H CA -0.538 55.457 56.048 -0.088 0.000 1.215 52 H CB 0.947 30.310 29.762 -0.666 0.000 1.414 52 H HN 0.887 nan 8.280 nan 0.000 0.480 53 N N 2.648 121.129 118.700 -0.364 0.000 2.352 53 N HA 0.257 4.997 4.740 -0.000 0.000 0.291 53 N C -0.349 174.937 175.510 -0.374 0.000 1.040 53 N CA -1.065 51.796 53.050 -0.316 0.000 0.864 53 N CB 2.110 40.574 38.487 -0.038 0.000 1.440 53 N HN 0.519 nan 8.380 nan 0.000 0.483 54 G N 2.443 111.036 108.800 -0.344 0.000 4.126 54 G HA2 0.275 4.235 3.960 -0.000 0.000 0.282 54 G HA3 0.275 4.235 3.960 -0.000 0.000 0.282 54 G C -1.617 173.246 174.900 -0.062 0.000 1.221 54 G CA -1.615 43.391 45.100 -0.157 0.000 1.527 54 G HN 0.490 nan 8.290 nan 0.000 0.612 55 P HA -0.403 nan 4.420 nan 0.000 0.230 55 P C 1.685 178.984 177.300 -0.002 0.000 0.769 55 P CA 3.128 66.224 63.100 -0.007 0.000 1.097 55 P CB -0.036 31.669 31.700 0.008 0.000 0.679 56 E N -0.495 119.706 120.200 0.001 0.000 2.405 56 E HA 0.330 4.680 4.350 -0.000 0.000 0.194 56 E C 0.778 177.383 176.600 0.009 0.000 1.149 56 E CA 1.430 57.833 56.400 0.006 0.000 0.933 56 E CB -1.148 28.556 29.700 0.007 0.000 1.028 56 E HN 0.663 nan 8.360 nan 0.000 0.487 57 E N -1.418 118.785 120.200 0.005 0.000 2.458 57 E HA 0.731 5.081 4.350 -0.000 0.000 0.250 57 E C -0.149 176.466 176.600 0.025 0.000 0.883 57 E CA 0.097 56.508 56.400 0.017 0.000 0.868 57 E CB 0.917 30.623 29.700 0.010 0.000 1.593 57 E HN 0.439 nan 8.360 nan 0.000 0.410 58 V N 0.815 120.770 119.914 0.068 0.000 2.785 58 V HA 0.580 4.700 4.120 -0.000 0.000 0.300 58 V C 0.357 176.529 176.094 0.131 0.000 1.062 58 V CA -0.657 61.702 62.300 0.099 0.000 1.029 58 V CB 1.480 33.418 31.823 0.191 0.000 1.024 58 V HN 0.681 nan 8.190 nan 0.000 0.477 59 S N 1.371 117.108 115.700 0.061 0.000 2.525 59 S HA 0.627 5.097 4.470 -0.000 0.000 0.290 59 S C -0.887 173.756 174.600 0.072 0.000 1.152 59 S CA -0.424 57.830 58.200 0.090 0.000 1.072 59 S CB 0.616 63.833 63.200 0.028 0.000 1.027 59 S HN 0.819 nan 8.310 nan 0.000 0.500 60 H N 1.257 120.408 119.070 0.135 0.000 2.823 60 H HA 0.458 5.014 4.556 -0.000 0.000 0.332 60 H C -1.119 174.344 175.328 0.226 0.000 0.980 60 H CA -0.570 55.606 56.048 0.214 0.000 1.286 60 H CB 0.930 30.912 29.762 0.367 0.000 1.541 60 H HN 0.259 nan 8.280 nan 0.000 0.521 61 L N 4.664 126.014 121.223 0.212 0.000 2.272 61 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 61 L C -0.711 176.295 176.870 0.227 0.000 1.032 61 L CA -0.229 54.767 54.840 0.259 0.000 0.810 61 L CB 0.022 42.178 42.059 0.162 0.000 1.205 61 L HN 0.689 nan 8.230 nan 0.000 0.422 62 H N 5.261 124.617 119.070 0.477 0.000 2.469 62 H HA 0.361 4.917 4.556 -0.000 0.000 0.342 62 H C -0.991 174.538 175.328 0.335 0.000 1.115 62 H CA -0.812 55.484 56.048 0.412 0.000 1.204 62 H CB 2.533 32.560 29.762 0.442 0.000 1.492 62 H HN 0.416 nan 8.280 nan 0.000 0.499 63 L N 4.353 125.773 121.223 0.328 0.000 2.272 63 L HA 0.176 4.516 4.340 -0.000 0.000 0.284 63 L C -0.950 175.996 176.870 0.127 0.000 1.045 63 L CA -0.540 54.443 54.840 0.238 0.000 0.842 63 L CB 0.194 42.338 42.059 0.142 0.000 1.224 63 L HN 0.517 nan 8.230 nan 0.000 0.430 64 W N 7.182 128.486 121.300 0.006 0.000 2.322 64 W HA 0.498 5.158 4.660 0.000 0.000 0.307 64 W C -0.772 175.700 176.519 -0.077 0.000 1.220 64 W CA -0.694 56.523 57.345 -0.214 0.000 1.210 64 W CB 0.748 29.957 29.460 -0.419 0.000 1.223 64 W HN 0.247 nan 8.180 nan 0.000 0.511 65 I N 6.940 126.913 120.570 -0.996 0.000 2.330 65 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 65 I C 1.012 176.364 176.117 -1.275 0.000 1.001 65 I CA -1.077 59.739 61.300 -0.808 0.000 1.193 65 I CB 0.144 37.836 38.000 -0.513 0.000 1.345 65 I HN 0.605 nan 8.210 nan 0.000 0.461 66 G N 4.519 112.793 108.800 -0.876 0.000 2.398 66 G HA2 0.037 3.997 3.960 -0.000 0.000 0.246 66 G HA3 0.037 3.997 3.960 -0.000 0.000 0.246 66 G C 0.649 175.261 174.900 -0.480 0.000 1.289 66 G CA -0.253 44.427 45.100 -0.700 0.000 0.869 66 G HN 0.761 nan 8.290 nan 0.000 0.543 67 Q N 0.883 120.436 119.800 -0.413 0.000 2.135 67 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 67 Q C 1.726 177.606 176.000 -0.199 0.000 0.981 67 Q CA 1.377 57.016 55.803 -0.273 0.000 0.856 67 Q CB 0.150 28.767 28.738 -0.201 0.000 0.902 67 Q HN 0.632 nan 8.270 nan 0.000 0.425 68 Q N -0.319 119.360 119.800 -0.202 0.000 2.280 68 Q HA 0.171 4.511 4.340 -0.000 0.000 0.202 68 Q C -0.442 175.458 176.000 -0.166 0.000 0.903 68 Q CA -0.077 55.626 55.803 -0.167 0.000 0.948 68 Q CB 0.929 29.558 28.738 -0.182 0.000 1.058 68 Q HN -0.019 nan 8.270 nan 0.000 0.493 69 S N 0.486 116.078 115.700 -0.179 0.000 2.513 69 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 69 S C 0.012 174.550 174.600 -0.105 0.000 1.254 69 S CA -0.589 57.530 58.200 -0.135 0.000 1.053 69 S CB 0.407 63.519 63.200 -0.148 0.000 0.958 69 S HN 0.439 nan 8.310 nan 0.000 0.491 70 S N 5.517 121.176 115.700 -0.068 0.000 2.568 70 S HA 0.187 4.657 4.470 -0.000 0.000 0.282 70 S C 1.424 175.990 174.600 -0.057 0.000 1.338 70 S CA -0.560 57.609 58.200 -0.053 0.000 1.045 70 S CB 0.650 63.831 63.200 -0.032 0.000 0.873 70 S HN 0.802 nan 8.310 nan 0.000 0.516 71 R N 2.131 122.599 120.500 -0.053 0.000 2.103 71 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 71 R C 1.695 177.970 176.300 -0.043 0.000 1.132 71 R CA 2.677 58.745 56.100 -0.054 0.000 0.925 71 R CB -1.529 28.744 30.300 -0.046 0.000 0.842 71 R HN 0.997 nan 8.270 nan 0.000 0.430 72 D N -0.113 120.268 120.400 -0.032 0.000 2.263 72 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 72 D C 1.589 177.875 176.300 -0.022 0.000 0.971 72 D CA 1.550 55.535 54.000 -0.025 0.000 0.867 72 D CB -0.482 40.307 40.800 -0.019 0.000 0.929 72 D HN 0.536 nan 8.370 nan 0.000 0.492 73 E N 0.410 120.595 120.200 -0.025 0.000 2.409 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 73 E C 1.880 178.469 176.600 -0.019 0.000 1.024 73 E CA 1.098 57.487 56.400 -0.018 0.000 0.861 73 E CB -0.843 28.847 29.700 -0.017 0.000 0.788 73 E HN 0.651 nan 8.360 nan 0.000 0.521 74 Q N -1.161 118.621 119.800 -0.030 0.000 2.259 74 Q HA 0.154 4.494 4.340 -0.000 0.000 0.201 74 Q C 2.625 178.615 176.000 -0.017 0.000 0.938 74 Q CA 0.443 56.227 55.803 -0.033 0.000 0.872 74 Q CB 0.326 29.027 28.738 -0.062 0.000 0.971 74 Q HN 0.510 nan 8.270 nan 0.000 0.494 75 G N 1.467 110.256 108.800 -0.019 0.000 2.446 75 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 75 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 75 G C 1.543 176.441 174.900 -0.003 0.000 1.168 75 G CA 0.993 46.086 45.100 -0.012 0.000 0.771 75 G HN 0.395 nan 8.290 nan 0.000 0.551 76 A N -0.233 122.584 122.820 -0.005 0.000 1.940 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 76 A C 2.594 180.181 177.584 0.006 0.000 1.176 76 A CA 1.939 53.973 52.037 -0.005 0.000 0.631 76 A CB -1.202 17.791 19.000 -0.012 0.000 0.814 76 A HN 0.530 nan 8.150 nan 0.000 0.446 77 C N -0.887 118.424 119.300 0.018 0.000 2.446 77 C HA 0.134 4.594 4.460 -0.000 0.000 0.277 77 C C 3.183 178.213 174.990 0.067 0.000 1.275 77 C CA 1.043 60.092 59.018 0.052 0.000 1.727 77 C CB -1.359 26.424 27.740 0.072 0.000 2.010 77 C HN 0.688 nan 8.230 nan 0.000 0.486 78 A N -0.037 122.809 122.820 0.044 0.000 1.908 78 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 78 A C 2.328 179.938 177.584 0.043 0.000 1.181 78 A CA 2.371 54.432 52.037 0.041 0.000 0.627 78 A CB -0.902 18.109 19.000 0.017 0.000 0.818 78 A HN 0.463 nan 8.150 nan 0.000 0.445 79 V N -0.162 119.770 119.914 0.031 0.000 2.343 79 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 79 V C 2.461 178.584 176.094 0.049 0.000 1.051 79 V CA 1.566 63.883 62.300 0.028 0.000 1.036 79 V CB -0.596 31.233 31.823 0.011 0.000 0.654 79 V HN 0.516 nan 8.190 nan 0.000 0.451 80 L N 0.060 121.316 121.223 0.055 0.000 2.141 80 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 80 L C 2.597 179.588 176.870 0.202 0.000 1.094 80 L CA 2.193 57.088 54.840 0.093 0.000 0.763 80 L CB -1.589 40.490 42.059 0.034 0.000 0.908 80 L HN 0.354 nan 8.230 nan 0.000 0.437 81 A N 0.052 122.960 122.820 0.147 0.000 1.849 81 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 81 A C 2.326 179.960 177.584 0.082 0.000 1.202 81 A CA 2.974 55.089 52.037 0.130 0.000 0.629 81 A CB -1.156 17.906 19.000 0.104 0.000 0.834 81 A HN 0.337 nan 8.150 nan 0.000 0.447 82 V N -2.295 117.658 119.914 0.064 0.000 2.392 82 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 82 V C 2.377 178.510 176.094 0.064 0.000 1.059 82 V CA 2.647 64.974 62.300 0.045 0.000 1.051 82 V CB -1.374 30.468 31.823 0.032 0.000 0.658 82 V HN 0.520 nan 8.190 nan 0.000 0.455 83 Q N -0.102 119.761 119.800 0.104 0.000 2.173 83 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 83 Q C 1.893 177.984 176.000 0.151 0.000 0.989 83 Q CA 2.487 58.380 55.803 0.150 0.000 0.872 83 Q CB -0.440 28.418 28.738 0.201 0.000 0.909 83 Q HN 0.710 nan 8.270 nan 0.000 0.420 84 L N -0.295 120.959 121.223 0.052 0.000 2.062 84 L HA -0.055 4.285 4.340 -0.000 0.000 0.202 84 L C 1.844 178.650 176.870 -0.107 0.000 1.079 84 L CA 2.082 56.747 54.840 -0.292 0.000 0.755 84 L CB -0.882 40.810 42.059 -0.612 0.000 0.913 84 L HN 0.221 nan 8.230 nan 0.000 0.445 85 D N -0.486 119.885 120.400 -0.048 0.000 2.149 85 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 85 D C 1.636 177.937 176.300 0.001 0.000 1.001 85 D CA 1.663 55.652 54.000 -0.018 0.000 0.849 85 D CB -0.038 40.756 40.800 -0.010 0.000 0.939 85 D HN 0.393 nan 8.370 nan 0.000 0.449 86 D N -1.258 119.155 120.400 0.022 0.000 2.078 86 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 86 D C 1.736 178.059 176.300 0.038 0.000 0.990 86 D CA 0.948 54.964 54.000 0.026 0.000 0.827 86 D CB -0.760 40.066 40.800 0.042 0.000 0.975 86 D HN 0.375 nan 8.370 nan 0.000 0.451 87 Y N 0.472 120.736 120.300 -0.060 0.000 2.538 87 Y HA -0.091 4.458 4.550 -0.000 0.000 0.287 87 Y C 1.204 177.057 175.900 -0.078 0.000 1.157 87 Y CA 1.015 59.075 58.100 -0.065 0.000 1.338 87 Y CB 0.062 38.470 38.460 -0.087 0.000 0.970 87 Y HN 0.002 nan 8.280 nan 0.000 0.564 88 L N -0.536 120.729 121.223 0.071 0.000 2.857 88 L HA 0.320 4.660 4.340 -0.000 0.000 0.249 88 L C 1.309 178.160 176.870 -0.031 0.000 1.172 88 L CA 0.298 55.151 54.840 0.021 0.000 0.980 88 L CB -0.094 41.985 42.059 0.033 0.000 1.299 88 L HN 0.293 nan 8.230 nan 0.000 0.535 89 G N 0.654 109.425 108.800 -0.048 0.000 2.323 89 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 89 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 89 G C 1.126 176.004 174.900 -0.037 0.000 1.040 89 G CA 0.507 45.578 45.100 -0.048 0.000 0.942 89 G HN 0.653 nan 8.290 nan 0.000 0.506 90 G N -0.773 108.009 108.800 -0.031 0.000 2.284 90 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.268 90 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.268 90 G C 1.469 176.342 174.900 -0.045 0.000 0.980 90 G CA 1.523 46.602 45.100 -0.036 0.000 0.631 90 G HN 1.000 nan 8.290 nan 0.000 0.548 91 R N 0.950 121.426 120.500 -0.041 0.000 2.119 91 R HA -0.056 4.284 4.340 -0.000 0.000 0.246 91 R C -1.193 175.067 176.300 -0.067 0.000 1.146 91 R CA 1.375 57.447 56.100 -0.045 0.000 0.962 91 R CB -1.255 29.025 30.300 -0.032 0.000 0.863 91 R HN 0.414 nan 8.270 nan 0.000 0.442 92 P HA 0.000 nan 4.420 nan 0.000 0.269 92 P C -0.960 176.250 177.300 -0.150 0.000 1.209 92 P CA 0.244 63.292 63.100 -0.086 0.000 0.776 92 P CB 0.848 32.532 31.700 -0.027 0.000 0.876 93 V N 3.648 123.399 119.914 -0.272 0.000 2.407 93 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 93 V C 0.288 176.209 176.094 -0.290 0.000 1.037 93 V CA -0.347 61.747 62.300 -0.343 0.000 0.900 93 V CB 0.763 32.257 31.823 -0.550 0.000 0.983 93 V HN 0.473 nan 8.190 nan 0.000 0.459 94 Q N 3.162 122.771 119.800 -0.318 0.000 2.274 94 Q HA 0.629 4.969 4.340 -0.000 0.000 0.260 94 Q C -1.389 174.373 176.000 -0.397 0.000 0.974 94 Q CA -0.692 54.987 55.803 -0.207 0.000 0.876 94 Q CB 2.010 30.700 28.738 -0.079 0.000 1.297 94 Q HN 0.862 nan 8.270 nan 0.000 0.446 95 H N -0.036 119.003 119.070 -0.052 0.000 2.851 95 H HA 0.400 4.956 4.556 -0.000 0.000 0.372 95 H C -1.126 174.242 175.328 0.066 0.000 1.158 95 H CA -0.859 55.210 56.048 0.034 0.000 1.159 95 H CB 1.395 31.238 29.762 0.134 0.000 1.757 95 H HN 0.292 nan 8.280 nan 0.000 0.546 96 R N 2.079 122.670 120.500 0.152 0.000 2.280 96 R HA 0.170 4.510 4.340 -0.000 0.000 0.326 96 R C -0.884 175.411 176.300 -0.009 0.000 1.080 96 R CA -0.635 55.493 56.100 0.047 0.000 1.002 96 R CB 0.407 30.707 30.300 -0.001 0.000 1.136 96 R HN 0.620 nan 8.270 nan 0.000 0.509 97 E N 3.789 123.940 120.200 -0.082 0.000 2.130 97 E HA 0.100 4.450 4.350 -0.000 0.000 0.284 97 E C 0.296 176.672 176.600 -0.374 0.000 1.018 97 E CA -0.410 55.859 56.400 -0.217 0.000 0.817 97 E CB 1.606 31.043 29.700 -0.438 0.000 1.078 97 E HN 0.335 nan 8.360 nan 0.000 0.396 98 V N 0.725 120.461 119.914 -0.296 0.000 2.834 98 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 98 V C 0.506 176.350 176.094 -0.417 0.000 1.066 98 V CA -1.010 61.059 62.300 -0.384 0.000 1.052 98 V CB 1.105 32.792 31.823 -0.227 0.000 1.021 98 V HN 0.644 nan 8.190 nan 0.000 0.480 99 Q N 1.758 121.207 119.800 -0.584 0.000 2.289 99 Q HA 0.420 4.760 4.340 -0.000 0.000 0.273 99 Q C 1.149 177.083 176.000 -0.111 0.000 1.029 99 Q CA 0.858 56.419 55.803 -0.405 0.000 0.896 99 Q CB 0.421 28.796 28.738 -0.606 0.000 1.182 99 Q HN 1.658 nan 8.270 nan 0.000 0.385 100 G N 4.205 113.115 108.800 0.183 0.000 2.268 100 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 100 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 100 G C 0.405 175.407 174.900 0.170 0.000 1.010 100 G CA 0.357 45.642 45.100 0.307 0.000 0.618 100 G HN 0.751 nan 8.290 nan 0.000 0.516 101 N N 0.424 119.175 118.700 0.083 0.000 2.553 101 N HA 0.363 5.103 4.740 -0.000 0.000 0.298 101 N C 0.500 176.037 175.510 0.045 0.000 1.596 101 N CA -0.215 52.866 53.050 0.052 0.000 0.910 101 N CB 0.445 38.936 38.487 0.008 0.000 1.336 101 N HN 0.391 nan 8.380 nan 0.000 0.497 102 E N 0.288 120.551 120.200 0.105 0.000 2.901 102 E HA -0.001 4.348 4.350 -0.000 0.000 0.284 102 E C 0.300 176.951 176.600 0.085 0.000 1.473 102 E CA 0.240 56.699 56.400 0.098 0.000 1.292 102 E CB 0.327 30.227 29.700 0.333 0.000 1.013 102 E HN 0.357 nan 8.360 nan 0.000 0.654 103 S N -0.669 115.089 115.700 0.096 0.000 2.568 103 S HA 0.297 4.767 4.470 -0.000 0.000 0.302 103 S C -0.115 174.496 174.600 0.018 0.000 1.082 103 S CA -0.818 57.413 58.200 0.052 0.000 1.009 103 S CB 1.443 64.664 63.200 0.034 0.000 1.069 103 S HN 0.279 nan 8.310 nan 0.000 0.500 104 D N 1.020 121.419 120.400 -0.002 0.000 2.182 104 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 104 D C 1.635 177.868 176.300 -0.112 0.000 0.986 104 D CA 1.038 55.018 54.000 -0.033 0.000 0.847 104 D CB -0.306 40.487 40.800 -0.012 0.000 0.942 104 D HN 0.435 nan 8.370 nan 0.000 0.467 105 L N -0.588 120.550 121.223 -0.142 0.000 2.072 105 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 105 L C 1.930 178.341 176.870 -0.764 0.000 1.079 105 L CA 1.223 55.894 54.840 -0.281 0.000 0.752 105 L CB -0.593 41.372 42.059 -0.157 0.000 0.906 105 L HN -0.032 nan 8.230 nan 0.000 0.436 106 F N -0.156 119.280 119.950 -0.858 0.000 2.075 106 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 106 F C 2.274 177.649 175.800 -0.708 0.000 1.113 106 F CA 1.844 59.144 58.000 -1.166 0.000 1.218 106 F CB -0.310 38.336 39.000 -0.589 0.000 0.984 106 F HN 0.058 nan 8.300 nan 0.000 0.472 107 M N 0.576 120.002 119.600 -0.291 0.000 2.144 107 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 107 M C 2.442 178.594 176.300 -0.247 0.000 1.067 107 M CA 1.899 57.103 55.300 -0.160 0.000 1.095 107 M CB -2.064 30.524 32.600 -0.020 0.000 1.365 107 M HN 0.409 nan 8.290 nan 0.000 0.406 108 S N -0.807 114.709 115.700 -0.307 0.000 2.537 108 S HA -0.128 4.342 4.470 -0.000 0.000 0.240 108 S C 1.799 176.276 174.600 -0.205 0.000 0.981 108 S CA 0.673 58.746 58.200 -0.210 0.000 0.948 108 S CB -1.015 62.097 63.200 -0.147 0.000 0.759 108 S HN 0.590 nan 8.310 nan 0.000 0.531 109 Y N 0.109 120.006 120.300 -0.671 0.000 2.475 109 Y HA 0.235 4.785 4.550 0.000 0.000 0.289 109 Y C 0.108 175.273 175.900 -1.225 0.000 1.121 109 Y CA -0.292 57.175 58.100 -1.056 0.000 1.257 109 Y CB 0.106 37.707 38.460 -1.430 0.000 1.026 109 Y HN 0.265 nan 8.280 nan 0.000 0.555 110 F N 1.509 121.347 119.950 -0.187 0.000 2.359 110 F HA 0.294 4.821 4.527 -0.000 0.000 0.369 110 F C -1.637 174.079 175.800 -0.141 0.000 1.084 110 F CA -2.659 55.234 58.000 -0.177 0.000 1.096 110 F CB 0.678 39.554 39.000 -0.206 0.000 1.335 110 F HN -0.169 nan 8.300 nan 0.000 0.457 111 P HA -0.242 nan 4.420 nan 0.000 0.210 111 P C 1.986 179.277 177.300 -0.014 0.000 1.191 111 P CA 2.087 65.163 63.100 -0.040 0.000 0.917 111 P CB 0.061 31.725 31.700 -0.060 0.000 0.778 112 R N 0.659 121.153 120.500 -0.010 0.000 2.162 112 R HA -0.054 4.286 4.340 -0.000 0.000 0.245 112 R C 1.637 177.926 176.300 -0.019 0.000 1.129 112 R CA 2.534 58.624 56.100 -0.017 0.000 0.940 112 R CB -1.926 28.363 30.300 -0.019 0.000 0.875 112 R HN 0.723 nan 8.270 nan 0.000 0.437 113 G N -3.687 105.114 108.800 0.002 0.000 2.369 113 G HA2 0.320 4.280 3.960 -0.000 0.000 0.295 113 G HA3 0.320 4.280 3.960 -0.000 0.000 0.295 113 G C -1.305 173.558 174.900 -0.061 0.000 1.298 113 G CA -0.298 44.790 45.100 -0.021 0.000 0.940 113 G HN 0.571 nan 8.290 nan 0.000 0.536 114 L N 0.221 121.373 121.223 -0.119 0.000 2.325 114 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 114 L C 0.143 176.852 176.870 -0.268 0.000 1.023 114 L CA -0.746 53.975 54.840 -0.198 0.000 0.811 114 L CB 1.894 43.869 42.059 -0.139 0.000 1.249 114 L HN 0.490 nan 8.230 nan 0.000 0.431 115 K N 3.207 123.481 120.400 -0.210 0.000 2.413 115 K HA 0.446 4.766 4.320 -0.000 0.000 0.257 115 K C -1.529 175.107 176.600 0.061 0.000 0.946 115 K CA -0.446 55.751 56.287 -0.149 0.000 0.823 115 K CB 1.739 34.169 32.500 -0.117 0.000 1.109 115 K HN 0.405 nan 8.250 nan 0.000 0.427 116 Y N 2.099 122.411 120.300 0.020 0.000 2.330 116 Y HA 0.238 4.788 4.550 -0.000 0.000 0.336 116 Y C 0.500 176.462 175.900 0.103 0.000 1.036 116 Y CA -1.126 57.027 58.100 0.088 0.000 1.125 116 Y CB 1.674 40.214 38.460 0.134 0.000 1.194 116 Y HN 0.311 nan 8.280 nan 0.000 0.469 117 Q N 2.780 122.775 119.800 0.325 0.000 2.248 117 Q HA 0.454 4.794 4.340 -0.000 0.000 0.263 117 Q C -1.086 175.127 176.000 0.354 0.000 1.007 117 Q CA -1.008 54.974 55.803 0.298 0.000 0.877 117 Q CB 2.649 31.566 28.738 0.297 0.000 1.315 117 Q HN 0.659 nan 8.270 nan 0.000 0.454 118 E N -0.168 120.213 120.200 0.302 0.000 2.340 118 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 118 E C -0.096 176.701 176.600 0.329 0.000 0.891 118 E CA -0.535 56.042 56.400 0.295 0.000 0.757 118 E CB 1.921 31.716 29.700 0.158 0.000 1.231 118 E HN 0.810 nan 8.360 nan 0.000 0.439 119 G N 1.652 110.697 108.800 0.408 0.000 2.578 119 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.313 119 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.313 119 G C 0.647 175.604 174.900 0.095 0.000 1.324 119 G CA 0.351 45.599 45.100 0.247 0.000 0.955 119 G HN 1.410 nan 8.290 nan 0.000 0.541 120 G N -3.100 105.689 108.800 -0.019 0.000 2.693 120 G HA2 0.378 4.338 3.960 -0.000 0.000 0.226 120 G HA3 0.378 4.338 3.960 -0.000 0.000 0.226 120 G C 0.257 175.018 174.900 -0.232 0.000 1.354 120 G CA 1.354 46.385 45.100 -0.115 0.000 0.873 120 G HN 2.531 nan 8.290 nan 0.000 0.562 121 V N -3.613 116.126 119.914 -0.290 0.000 2.815 121 V HA 1.005 5.125 4.120 -0.000 0.000 0.314 121 V C 0.715 176.660 176.094 -0.248 0.000 1.064 121 V CA 0.322 62.399 62.300 -0.372 0.000 0.952 121 V CB 0.847 32.224 31.823 -0.743 0.000 1.020 121 V HN 2.508 nan 8.190 nan 0.000 0.439 122 E N 1.408 121.494 120.200 -0.189 0.000 2.459 122 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 122 E C 0.693 177.282 176.600 -0.018 0.000 1.055 122 E CA 0.683 57.014 56.400 -0.116 0.000 0.957 122 E CB 0.197 29.869 29.700 -0.046 0.000 0.952 122 E HN 1.727 nan 8.360 nan 0.000 0.448 123 S N 0.615 116.305 115.700 -0.017 0.000 2.580 123 S HA 0.377 4.846 4.470 -0.000 0.000 0.261 123 S C 1.786 176.421 174.600 0.058 0.000 1.366 123 S CA 1.313 59.523 58.200 0.017 0.000 0.996 123 S CB -0.140 63.061 63.200 0.002 0.000 0.902 123 S HN 2.301 nan 8.310 nan 0.000 0.566 124 G N 1.393 110.230 108.800 0.061 0.000 2.205 124 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.269 124 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.269 124 G C 0.204 175.160 174.900 0.093 0.000 0.977 124 G CA 0.565 45.700 45.100 0.057 0.000 0.652 124 G HN 1.120 nan 8.290 nan 0.000 0.539 125 F N 1.746 121.685 119.950 -0.019 0.000 2.642 125 F HA 0.442 4.969 4.527 0.000 0.000 0.371 125 F C 0.550 176.354 175.800 0.005 0.000 1.120 125 F CA 0.275 58.268 58.000 -0.012 0.000 1.331 125 F CB 0.573 39.561 39.000 -0.020 0.000 1.044 125 F HN 0.021 nan 8.300 nan 0.000 0.594 126 K N 4.626 124.574 120.400 -0.753 0.000 2.435 126 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 126 K C -1.369 174.833 176.600 -0.663 0.000 0.954 126 K CA -0.718 55.264 56.287 -0.507 0.000 0.820 126 K CB 1.540 33.881 32.500 -0.264 0.000 1.292 126 K HN 0.822 nan 8.250 nan 0.000 0.436 127 H N 1.621 120.463 119.070 -0.380 0.000 2.761 127 H HA 0.279 4.835 4.556 -0.000 0.000 0.284 127 H C -0.844 174.372 175.328 -0.187 0.000 1.105 127 H CA -0.607 55.290 56.048 -0.252 0.000 1.352 127 H CB 0.596 30.302 29.762 -0.093 0.000 1.423 127 H HN 0.059 nan 8.280 nan 0.000 0.464 128 V N 7.630 127.400 119.914 -0.239 0.000 2.389 128 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 128 V C 0.265 176.161 176.094 -0.329 0.000 1.049 128 V CA -0.401 61.746 62.300 -0.254 0.000 0.932 128 V CB 0.651 32.376 31.823 -0.163 0.000 1.011 128 V HN 0.567 nan 8.190 nan 0.000 0.475 129 V N 4.659 124.358 119.914 -0.358 0.000 2.459 129 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 129 V C -2.118 173.881 176.094 -0.157 0.000 1.029 129 V CA -1.972 60.153 62.300 -0.292 0.000 0.874 129 V CB 1.733 33.355 31.823 -0.335 0.000 0.985 129 V HN 0.742 nan 8.190 nan 0.000 0.438 130 P HA 0.392 nan 4.420 nan 0.000 0.274 130 P C -0.584 176.680 177.300 -0.060 0.000 1.504 130 P CA -0.092 62.966 63.100 -0.072 0.000 1.011 130 P CB 0.143 31.812 31.700 -0.051 0.000 1.366 131 N N 1.164 119.827 118.700 -0.061 0.000 2.525 131 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 131 N C 0.659 176.147 175.510 -0.035 0.000 1.194 131 N CA -0.251 52.771 53.050 -0.047 0.000 0.964 131 N CB 0.547 39.005 38.487 -0.049 0.000 1.126 131 N HN 0.473 nan 8.380 nan 0.000 0.452 132 E N 0.690 120.874 120.200 -0.026 0.000 2.373 132 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 132 E C -0.641 175.947 176.600 -0.019 0.000 1.073 132 E CA -0.450 55.939 56.400 -0.019 0.000 0.894 132 E CB 0.786 30.479 29.700 -0.013 0.000 1.008 132 E HN 0.322 nan 8.360 nan 0.000 0.420 133 V N 2.153 122.058 119.914 -0.015 0.000 2.577 133 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 133 V C -0.412 175.680 176.094 -0.004 0.000 1.042 133 V CA -0.783 61.509 62.300 -0.013 0.000 0.872 133 V CB 1.934 33.747 31.823 -0.017 0.000 0.998 133 V HN 0.706 nan 8.190 nan 0.000 0.423 134 V N 5.815 125.727 119.914 -0.003 0.000 2.407 134 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 134 V C -0.036 176.063 176.094 0.009 0.000 1.037 134 V CA -0.496 61.805 62.300 0.001 0.000 0.900 134 V CB 1.778 33.599 31.823 -0.004 0.000 0.983 134 V HN 0.602 nan 8.190 nan 0.000 0.459 135 V N 5.819 125.744 119.914 0.018 0.000 2.370 135 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 135 V C 0.124 176.223 176.094 0.009 0.000 1.029 135 V CA -0.597 61.721 62.300 0.030 0.000 0.870 135 V CB 1.239 33.095 31.823 0.055 0.000 0.984 135 V HN 0.884 nan 8.190 nan 0.000 0.451 136 Q N 5.116 124.913 119.800 -0.005 0.000 2.274 136 Q HA 0.555 4.895 4.340 -0.000 0.000 0.256 136 Q C -0.450 175.506 176.000 -0.074 0.000 0.927 136 Q CA -0.278 55.505 55.803 -0.034 0.000 0.939 136 Q CB 1.872 30.587 28.738 -0.037 0.000 1.201 136 Q HN 0.589 nan 8.270 nan 0.000 0.426 137 R N 1.664 122.097 120.500 -0.111 0.000 2.807 137 R HA 0.608 4.948 4.340 -0.000 0.000 0.276 137 R C -1.410 174.702 176.300 -0.314 0.000 0.979 137 R CA -1.006 54.939 56.100 -0.257 0.000 0.928 137 R CB 1.591 31.686 30.300 -0.341 0.000 1.191 137 R HN 0.419 nan 8.270 nan 0.000 0.471 138 L N 2.067 123.025 121.223 -0.441 0.000 2.362 138 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 138 L C -1.804 174.774 176.870 -0.486 0.000 0.998 138 L CA -0.353 54.284 54.840 -0.339 0.000 0.820 138 L CB 1.420 43.305 42.059 -0.290 0.000 1.270 138 L HN 0.515 nan 8.230 nan 0.000 0.415 139 Y N 2.501 122.793 120.300 -0.013 0.000 2.446 139 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 139 Y C -0.382 175.478 175.900 -0.067 0.000 0.984 139 Y CA -0.540 57.541 58.100 -0.031 0.000 1.058 139 Y CB 1.968 40.405 38.460 -0.038 0.000 1.220 139 Y HN 0.542 nan 8.280 nan 0.000 0.455 140 Q N 2.627 122.437 119.800 0.018 0.000 2.372 140 Q HA 0.511 4.851 4.340 -0.000 0.000 0.259 140 Q C -1.521 174.316 176.000 -0.272 0.000 0.993 140 Q CA -0.653 54.923 55.803 -0.379 0.000 0.854 140 Q CB 1.011 29.592 28.738 -0.262 0.000 1.231 140 Q HN 0.608 nan 8.270 nan 0.000 0.462 141 V N 4.975 124.689 119.914 -0.333 0.000 2.555 141 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 141 V C 0.145 176.130 176.094 -0.181 0.000 1.044 141 V CA 0.079 62.264 62.300 -0.191 0.000 1.026 141 V CB 0.912 32.652 31.823 -0.138 0.000 0.981 141 V HN 0.705 nan 8.190 nan 0.000 0.480 142 K N 2.361 122.693 120.400 -0.114 0.000 2.532 142 K HA 0.709 5.029 4.320 -0.000 0.000 0.265 142 K C -0.242 176.323 176.600 -0.059 0.000 0.948 142 K CA -0.209 56.027 56.287 -0.085 0.000 0.842 142 K CB 2.340 34.795 32.500 -0.075 0.000 1.392 142 K HN 1.080 nan 8.250 nan 0.000 0.436 143 G N 0.477 109.251 108.800 -0.044 0.000 3.306 143 G HA2 0.077 4.037 3.960 -0.000 0.000 0.672 143 G HA3 0.077 4.037 3.960 -0.000 0.000 0.672 143 G C 0.380 175.263 174.900 -0.029 0.000 1.212 143 G CA 0.209 45.289 45.100 -0.034 0.000 1.150 143 G HN 0.687 nan 8.290 nan 0.000 0.509 144 K N 0.694 121.081 120.400 -0.021 0.000 1.984 144 K HA 0.357 4.677 4.320 -0.000 0.000 0.209 144 K C 2.735 179.325 176.600 -0.017 0.000 1.046 144 K CA 2.691 58.968 56.287 -0.017 0.000 0.934 144 K CB -0.958 31.535 32.500 -0.012 0.000 0.717 144 K HN 1.835 nan 8.250 nan 0.000 0.438 145 K N 1.547 121.937 120.400 -0.016 0.000 1.997 145 K HA 0.036 4.356 4.320 -0.000 0.000 0.212 145 K C 1.167 177.756 176.600 -0.019 0.000 1.033 145 K CA 1.103 57.380 56.287 -0.016 0.000 0.950 145 K CB -1.006 31.486 32.500 -0.013 0.000 0.751 145 K HN 0.822 nan 8.250 nan 0.000 0.444 146 N N 0.698 119.385 118.700 -0.020 0.000 2.479 146 N HA 0.385 5.125 4.740 -0.000 0.000 0.285 146 N C -0.181 175.311 175.510 -0.030 0.000 1.075 146 N CA -0.674 52.362 53.050 -0.024 0.000 0.967 146 N CB 0.902 39.376 38.487 -0.022 0.000 1.137 146 N HN 0.639 nan 8.380 nan 0.000 0.472 147 I N -1.362 119.187 120.570 -0.036 0.000 2.359 147 I HA 0.591 4.761 4.170 -0.000 0.000 0.294 147 I C -0.465 175.619 176.117 -0.056 0.000 0.987 147 I CA -1.049 60.224 61.300 -0.045 0.000 1.225 147 I CB 1.138 39.110 38.000 -0.046 0.000 1.366 147 I HN 0.642 nan 8.210 nan 0.000 0.466 148 R N 4.926 125.389 120.500 -0.061 0.000 2.512 148 R HA 0.764 5.104 4.340 -0.000 0.000 0.291 148 R C -1.727 174.527 176.300 -0.076 0.000 1.097 148 R CA -0.736 55.323 56.100 -0.069 0.000 0.940 148 R CB 1.479 31.748 30.300 -0.050 0.000 1.198 148 R HN 0.772 nan 8.270 nan 0.000 0.429 149 A N 2.694 125.451 122.820 -0.105 0.000 2.260 149 A HA 0.486 4.806 4.320 -0.000 0.000 0.308 149 A C -0.340 177.249 177.584 0.009 0.000 1.254 149 A CA -0.500 51.484 52.037 -0.089 0.000 0.874 149 A CB 1.071 19.960 19.000 -0.185 0.000 1.153 149 A HN 0.700 nan 8.150 nan 0.000 0.527 150 T N 2.489 117.096 114.554 0.089 0.000 2.767 150 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 150 T C 0.202 175.038 174.700 0.228 0.000 0.973 150 T CA -0.271 61.917 62.100 0.146 0.000 0.996 150 T CB 0.885 69.781 68.868 0.047 0.000 0.927 150 T HN 0.792 nan 8.240 nan 0.000 0.456 151 E N 3.609 123.955 120.200 0.243 0.000 2.465 151 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 151 E C -0.065 176.469 176.600 -0.109 0.000 0.980 151 E CA 0.082 56.427 56.400 -0.091 0.000 0.927 151 E CB 0.497 30.127 29.700 -0.117 0.000 0.934 151 E HN 0.367 nan 8.360 nan 0.000 0.459 152 R N 2.097 122.481 120.500 -0.195 0.000 2.912 152 R HA 0.530 4.870 4.340 -0.000 0.000 0.262 152 R C -0.929 175.241 176.300 -0.217 0.000 1.057 152 R CA -0.767 55.242 56.100 -0.152 0.000 0.981 152 R CB 1.801 32.038 30.300 -0.105 0.000 1.201 152 R HN 0.633 nan 8.270 nan 0.000 0.484 153 A N 1.515 124.216 122.820 -0.197 0.000 2.425 153 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 153 A C 0.348 177.798 177.584 -0.224 0.000 1.084 153 A CA -0.307 51.590 52.037 -0.233 0.000 0.781 153 A CB 0.082 18.945 19.000 -0.228 0.000 1.019 153 A HN 0.614 nan 8.150 nan 0.000 0.490 154 L N 3.150 124.239 121.223 -0.224 0.000 2.451 154 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 154 L C 0.447 177.188 176.870 -0.214 0.000 1.258 154 L CA 0.258 54.974 54.840 -0.207 0.000 1.132 154 L CB -1.036 40.912 42.059 -0.185 0.000 1.361 154 L HN 0.884 nan 8.230 nan 0.000 0.438 155 N N 0.562 119.148 118.700 -0.191 0.000 2.431 155 N HA 0.082 4.822 4.740 -0.000 0.000 0.275 155 N C 0.274 175.725 175.510 -0.098 0.000 1.091 155 N CA -0.761 52.176 53.050 -0.187 0.000 0.922 155 N CB 0.778 39.188 38.487 -0.128 0.000 1.666 155 N HN 0.217 nan 8.380 nan 0.000 0.484 156 W N 1.384 122.621 121.300 -0.105 0.000 2.341 156 W HA -0.153 4.507 4.660 -0.000 0.000 0.283 156 W C 1.124 177.611 176.519 -0.054 0.000 1.215 156 W CA 0.265 57.498 57.345 -0.186 0.000 1.211 156 W CB 0.105 29.400 29.460 -0.274 0.000 1.131 156 W HN 0.654 nan 8.180 nan 0.000 0.552 157 D N -0.693 119.789 120.400 0.136 0.000 2.263 157 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 157 D C 2.062 178.397 176.300 0.058 0.000 0.971 157 D CA 1.377 55.419 54.000 0.071 0.000 0.867 157 D CB -0.469 40.339 40.800 0.012 0.000 0.929 157 D HN 0.028 nan 8.370 nan 0.000 0.492 158 S N -0.295 115.426 115.700 0.036 0.000 2.414 158 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 158 S C 0.542 175.044 174.600 -0.164 0.000 1.022 158 S CA 0.119 58.280 58.200 -0.066 0.000 0.958 158 S CB 0.009 63.079 63.200 -0.216 0.000 0.797 158 S HN 0.100 nan 8.310 nan 0.000 0.493 159 F N 3.254 122.915 119.950 -0.481 0.000 2.410 159 F HA 0.393 4.920 4.527 -0.000 0.000 0.334 159 F C 0.865 176.594 175.800 -0.118 0.000 1.134 159 F CA -0.924 56.594 58.000 -0.803 0.000 1.227 159 F CB 0.439 38.873 39.000 -0.942 0.000 1.194 159 F HN 0.170 nan 8.300 nan 0.000 0.571 160 N N -1.345 117.583 118.700 0.380 0.000 2.610 160 N HA 0.134 4.874 4.740 -0.000 0.000 0.264 160 N C -0.056 175.805 175.510 0.586 0.000 1.348 160 N CA -0.270 53.026 53.050 0.409 0.000 0.819 160 N CB 1.626 40.312 38.487 0.332 0.000 1.521 160 N HN 0.543 nan 8.380 nan 0.000 0.497 161 T N -3.487 111.311 114.554 0.407 0.000 3.055 161 T HA 0.111 4.461 4.350 -0.000 0.000 0.265 161 T C 1.700 176.550 174.700 0.250 0.000 1.111 161 T CA 1.161 63.469 62.100 0.347 0.000 1.118 161 T CB -0.641 68.343 68.868 0.193 0.000 0.909 161 T HN 0.653 nan 8.240 nan 0.000 0.501 162 G N 0.758 109.699 108.800 0.236 0.000 2.650 162 G HA2 0.155 4.115 3.960 -0.000 0.000 0.214 162 G HA3 0.155 4.115 3.960 -0.000 0.000 0.214 162 G C 0.024 175.017 174.900 0.154 0.000 1.136 162 G CA 0.034 45.227 45.100 0.155 0.000 0.789 162 G HN 0.466 nan 8.290 nan 0.000 0.536 163 D N -1.414 119.147 120.400 0.269 0.000 2.533 163 D HA 0.489 5.129 4.640 -0.000 0.000 0.247 163 D C -0.659 175.805 176.300 0.274 0.000 1.056 163 D CA -0.426 53.665 54.000 0.152 0.000 1.054 163 D CB 1.608 42.365 40.800 -0.071 0.000 1.400 163 D HN -0.090 nan 8.370 nan 0.000 0.533 164 C N 0.604 119.931 119.300 0.046 0.000 2.391 164 C HA 0.686 5.146 4.460 -0.000 0.000 0.339 164 C C -0.564 174.415 174.990 -0.019 0.000 1.205 164 C CA -0.571 58.573 59.018 0.209 0.000 1.937 164 C CB -0.222 27.579 27.740 0.102 0.000 2.341 164 C HN 0.360 nan 8.230 nan 0.000 0.516 165 F N 2.019 122.180 119.950 0.351 0.000 2.593 165 F HA 0.688 5.215 4.527 -0.000 0.000 0.320 165 F C 0.044 175.972 175.800 0.214 0.000 1.060 165 F CA -1.043 57.052 58.000 0.158 0.000 0.940 165 F CB 0.972 39.880 39.000 -0.154 0.000 1.268 165 F HN 0.180 nan 8.300 nan 0.000 0.475 166 I N 4.130 124.898 120.570 0.331 0.000 2.389 166 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 166 I C -0.979 175.311 176.117 0.288 0.000 0.999 166 I CA -0.506 60.980 61.300 0.311 0.000 1.129 166 I CB 1.551 39.717 38.000 0.277 0.000 1.288 166 I HN 0.336 nan 8.210 nan 0.000 0.444 167 L N 5.276 126.660 121.223 0.269 0.000 2.280 167 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 167 L C -0.362 176.568 176.870 0.100 0.000 1.023 167 L CA -0.381 54.568 54.840 0.182 0.000 0.819 167 L CB 1.732 43.970 42.059 0.298 0.000 1.212 167 L HN 0.510 nan 8.230 nan 0.000 0.420 168 D N 5.431 125.867 120.400 0.060 0.000 2.454 168 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 168 D C -0.103 176.186 176.300 -0.018 0.000 1.081 168 D CA -0.240 53.776 54.000 0.026 0.000 0.864 168 D CB 0.922 41.785 40.800 0.105 0.000 1.040 168 D HN 0.422 nan 8.370 nan 0.000 0.517 169 L N 3.863 125.047 121.223 -0.064 0.000 3.096 169 L HA 0.452 4.792 4.340 -0.000 0.000 0.247 169 L C 1.419 178.257 176.870 -0.054 0.000 1.321 169 L CA -0.425 54.387 54.840 -0.047 0.000 1.044 169 L CB 0.026 42.070 42.059 -0.024 0.000 1.434 169 L HN 0.668 nan 8.230 nan 0.000 0.533 170 G N 1.613 110.387 108.800 -0.043 0.000 2.650 170 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 170 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 170 G C 0.707 175.575 174.900 -0.054 0.000 1.263 170 G CA 0.437 45.516 45.100 -0.035 0.000 0.960 170 G HN 0.533 nan 8.290 nan 0.000 0.548 171 Q N 0.706 120.475 119.800 -0.052 0.000 2.291 171 Q HA 0.085 4.425 4.340 -0.000 0.000 0.205 171 Q C 0.604 176.542 176.000 -0.102 0.000 0.970 171 Q CA 1.506 57.275 55.803 -0.056 0.000 0.876 171 Q CB -0.105 28.613 28.738 -0.033 0.000 0.935 171 Q HN 0.548 nan 8.270 nan 0.000 0.455 172 N N 0.626 119.225 118.700 -0.167 0.000 2.392 172 N HA 0.509 5.249 4.740 -0.000 0.000 0.283 172 N C -1.533 173.658 175.510 -0.532 0.000 1.003 172 N CA -0.396 52.441 53.050 -0.354 0.000 0.892 172 N CB 1.776 40.035 38.487 -0.381 0.000 1.193 172 N HN 0.079 nan 8.380 nan 0.000 0.487 173 I N 2.084 122.315 120.570 -0.565 0.000 2.509 173 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 173 I C -1.035 174.806 176.117 -0.459 0.000 1.020 173 I CA -0.650 60.405 61.300 -0.408 0.000 1.088 173 I CB 1.335 39.255 38.000 -0.134 0.000 1.267 173 I HN 0.328 nan 8.210 nan 0.000 0.430 174 F N 3.710 123.736 119.950 0.127 0.000 2.540 174 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 174 F C 0.136 176.066 175.800 0.216 0.000 1.104 174 F CA -1.016 57.084 58.000 0.167 0.000 0.913 174 F CB 2.010 41.128 39.000 0.197 0.000 1.170 174 F HN 0.406 nan 8.300 nan 0.000 0.450 175 A N 3.344 126.417 122.820 0.422 0.000 2.412 175 A HA 0.329 4.649 4.320 -0.000 0.000 0.334 175 A C -1.484 176.347 177.584 0.412 0.000 1.419 175 A CA -0.392 51.851 52.037 0.342 0.000 0.930 175 A CB -0.132 18.996 19.000 0.213 0.000 1.149 175 A HN 0.873 nan 8.150 nan 0.000 0.515 176 W N 3.411 124.890 121.300 0.299 0.000 2.351 176 W HA 0.552 5.212 4.660 -0.000 0.000 0.311 176 W C -0.887 175.823 176.519 0.318 0.000 1.168 176 W CA -0.306 57.219 57.345 0.301 0.000 1.200 176 W CB 1.055 30.757 29.460 0.403 0.000 1.221 176 W HN 0.592 nan 8.180 nan 0.000 0.519 177 C N 6.152 125.263 119.300 -0.315 0.000 2.369 177 C HA 0.705 5.165 4.460 -0.000 0.000 0.322 177 C C 1.077 175.562 174.990 -0.842 0.000 1.258 177 C CA -0.834 57.995 59.018 -0.314 0.000 1.487 177 C CB 0.478 28.137 27.740 -0.134 0.000 2.165 177 C HN 0.941 nan 8.230 nan 0.000 0.483 178 G N 1.666 110.156 108.800 -0.516 0.000 2.664 178 G HA2 0.408 4.368 3.960 -0.000 0.000 0.242 178 G HA3 0.408 4.368 3.960 -0.000 0.000 0.242 178 G C 1.006 175.764 174.900 -0.237 0.000 1.225 178 G CA 0.324 45.195 45.100 -0.382 0.000 0.849 178 G HN 1.107 nan 8.290 nan 0.000 0.581 179 G N 0.105 108.823 108.800 -0.137 0.000 2.404 179 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 179 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 179 G C 1.419 176.294 174.900 -0.042 0.000 1.174 179 G CA 0.421 45.467 45.100 -0.090 0.000 0.780 179 G HN 0.480 nan 8.290 nan 0.000 0.537 180 K N 1.445 121.846 120.400 0.001 0.000 2.546 180 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 180 K C 0.888 177.498 176.600 0.018 0.000 1.028 180 K CA 0.081 56.377 56.287 0.015 0.000 1.150 180 K CB -0.011 32.511 32.500 0.037 0.000 0.876 180 K HN 0.459 nan 8.250 nan 0.000 0.508 181 S N -0.310 115.393 115.700 0.004 0.000 2.687 181 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 181 S C 0.151 174.746 174.600 -0.009 0.000 1.170 181 S CA -0.843 57.362 58.200 0.009 0.000 1.008 181 S CB 1.398 64.610 63.200 0.020 0.000 1.026 181 S HN 0.147 nan 8.310 nan 0.000 0.541 182 N N 0.014 118.712 118.700 -0.004 0.000 2.424 182 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 182 N C 0.799 176.303 175.510 -0.011 0.000 1.250 182 N CA -0.770 52.276 53.050 -0.008 0.000 0.946 182 N CB 0.318 38.802 38.487 -0.005 0.000 1.175 182 N HN 0.468 nan 8.380 nan 0.000 0.477 183 I N 1.263 121.826 120.570 -0.010 0.000 2.546 183 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 183 I C 1.903 178.016 176.117 -0.006 0.000 1.163 183 I CA 1.074 62.369 61.300 -0.010 0.000 1.457 183 I CB -0.738 37.257 38.000 -0.009 0.000 1.092 183 I HN 0.578 nan 8.210 nan 0.000 0.434 184 L N 0.351 121.571 121.223 -0.006 0.000 1.988 184 L HA -0.179 4.160 4.340 -0.000 0.000 0.207 184 L C 2.443 179.310 176.870 -0.006 0.000 1.071 184 L CA 1.357 56.194 54.840 -0.006 0.000 0.744 184 L CB -0.691 41.363 42.059 -0.007 0.000 0.893 184 L HN 0.173 nan 8.230 nan 0.000 0.433 185 E N -0.076 120.120 120.200 -0.007 0.000 2.130 185 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 185 E C 2.238 178.838 176.600 0.001 0.000 0.998 185 E CA 1.026 57.421 56.400 -0.009 0.000 0.806 185 E CB -0.256 29.438 29.700 -0.009 0.000 0.738 185 E HN 0.294 nan 8.360 nan 0.000 0.459 186 R N 1.123 121.625 120.500 0.004 0.000 2.091 186 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 186 R C 1.786 178.097 176.300 0.018 0.000 1.136 186 R CA 1.511 57.619 56.100 0.013 0.000 0.959 186 R CB -0.167 30.133 30.300 0.000 0.000 0.856 186 R HN 0.205 nan 8.270 nan 0.000 0.437 187 N N 0.593 119.298 118.700 0.009 0.000 2.216 187 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 187 N C 1.574 177.087 175.510 0.006 0.000 1.017 187 N CA 1.034 54.090 53.050 0.009 0.000 0.861 187 N CB 0.036 38.525 38.487 0.003 0.000 0.986 187 N HN 0.318 nan 8.380 nan 0.000 0.428 188 K N 1.223 121.622 120.400 -0.002 0.000 2.026 188 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 188 K C 2.204 178.800 176.600 -0.006 0.000 1.048 188 K CA 1.307 57.587 56.287 -0.011 0.000 0.929 188 K CB -0.155 32.333 32.500 -0.020 0.000 0.713 188 K HN 0.071 nan 8.250 nan 0.000 0.439 189 A N 1.932 124.756 122.820 0.007 0.000 1.865 189 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 189 A C 2.175 179.785 177.584 0.042 0.000 1.191 189 A CA 1.783 53.837 52.037 0.030 0.000 0.623 189 A CB -0.651 18.389 19.000 0.066 0.000 0.826 189 A HN 0.262 nan 8.150 nan 0.000 0.444 190 R N -0.497 120.030 120.500 0.045 0.000 2.103 190 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 190 R C 1.508 177.825 176.300 0.027 0.000 1.142 190 R CA 2.115 58.244 56.100 0.047 0.000 0.960 190 R CB -0.484 29.840 30.300 0.039 0.000 0.858 190 R HN 0.533 nan 8.270 nan 0.000 0.439 191 D N 0.659 121.065 120.400 0.011 0.000 2.078 191 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 191 D C 2.063 178.355 176.300 -0.013 0.000 0.990 191 D CA 1.060 55.059 54.000 -0.003 0.000 0.827 191 D CB -0.448 40.346 40.800 -0.010 0.000 0.975 191 D HN 0.224 nan 8.370 nan 0.000 0.451 192 L N 0.698 121.907 121.223 -0.025 0.000 2.089 192 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 192 L C 2.402 179.247 176.870 -0.042 0.000 1.079 192 L CA 1.361 56.170 54.840 -0.052 0.000 0.758 192 L CB -0.298 41.715 42.059 -0.077 0.000 0.891 192 L HN 0.008 nan 8.230 nan 0.000 0.433 193 A N -0.520 122.298 122.820 -0.004 0.000 1.929 193 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 193 A C 2.179 179.765 177.584 0.004 0.000 1.176 193 A CA 1.072 53.119 52.037 0.016 0.000 0.628 193 A CB -0.487 18.547 19.000 0.057 0.000 0.816 193 A HN 0.366 nan 8.150 nan 0.000 0.444 194 L N -0.716 120.509 121.223 0.004 0.000 2.093 194 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 194 L C 3.107 179.971 176.870 -0.011 0.000 1.085 194 L CA 0.855 55.695 54.840 0.000 0.000 0.755 194 L CB -0.599 41.462 42.059 0.003 0.000 0.904 194 L HN 0.453 nan 8.230 nan 0.000 0.435 195 A N 0.930 123.738 122.820 -0.020 0.000 1.859 195 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 195 A C 2.120 179.687 177.584 -0.029 0.000 1.209 195 A CA 2.088 54.107 52.037 -0.030 0.000 0.639 195 A CB -0.909 18.062 19.000 -0.048 0.000 0.835 195 A HN 0.310 nan 8.150 nan 0.000 0.450 196 I N -1.162 119.388 120.570 -0.034 0.000 2.110 196 I HA -0.392 3.778 4.170 -0.000 0.000 0.226 196 I C 2.664 178.773 176.117 -0.015 0.000 1.001 196 I CA 2.198 63.484 61.300 -0.023 0.000 1.309 196 I CB -0.637 37.356 38.000 -0.011 0.000 1.022 196 I HN 0.507 nan 8.210 nan 0.000 0.384 197 R N 0.850 121.342 120.500 -0.013 0.000 2.227 197 R HA -0.295 4.045 4.340 -0.000 0.000 0.246 197 R C 1.742 178.036 176.300 -0.011 0.000 1.119 197 R CA 2.813 58.904 56.100 -0.014 0.000 0.930 197 R CB -0.674 29.618 30.300 -0.014 0.000 0.912 197 R HN 0.484 nan 8.270 nan 0.000 0.435 198 D N -0.629 119.765 120.400 -0.010 0.000 2.089 198 D HA -0.023 4.617 4.640 -0.000 0.000 0.246 198 D C 2.158 178.452 176.300 -0.010 0.000 1.015 198 D CA 1.324 55.319 54.000 -0.009 0.000 0.917 198 D CB -1.039 39.757 40.800 -0.008 0.000 1.015 198 D HN 0.430 nan 8.370 nan 0.000 0.425 199 S N 0.800 116.493 115.700 -0.012 0.000 2.426 199 S HA -0.279 4.191 4.470 -0.000 0.000 0.259 199 S C 1.505 176.098 174.600 -0.012 0.000 1.096 199 S CA 2.806 60.998 58.200 -0.014 0.000 1.219 199 S CB -1.526 61.662 63.200 -0.019 0.000 1.124 199 S HN 0.479 nan 8.310 nan 0.000 0.436 200 E N 0.699 120.891 120.200 -0.014 0.000 1.858 200 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 200 E C 0.553 177.150 176.600 -0.005 0.000 1.172 200 E CA 0.841 57.236 56.400 -0.009 0.000 1.127 200 E CB -2.269 27.426 29.700 -0.009 0.000 1.084 200 E HN 1.897 nan 8.360 nan 0.000 0.455 201 R N -0.656 119.842 120.500 -0.004 0.000 2.532 201 R HA 0.144 4.484 4.340 -0.000 0.000 0.317 201 R C 0.382 176.680 176.300 -0.004 0.000 1.026 201 R CA 1.644 57.742 56.100 -0.003 0.000 0.846 201 R CB -2.740 27.560 30.300 -0.001 0.000 2.375 201 R HN 2.338 nan 8.270 nan 0.000 0.497 202 Q N -0.011 119.786 119.800 -0.004 0.000 2.354 202 Q HA 0.775 5.115 4.340 -0.000 0.000 0.244 202 Q C 1.676 177.675 176.000 -0.003 0.000 0.969 202 Q CA 0.697 56.498 55.803 -0.004 0.000 0.885 202 Q CB 1.298 30.034 28.738 -0.004 0.000 1.241 202 Q HN 2.479 nan 8.270 nan 0.000 0.461 203 G N -1.541 107.257 108.800 -0.004 0.000 4.386 203 G HA2 0.495 4.455 3.960 -0.000 0.000 0.183 203 G HA3 0.495 4.455 3.960 -0.000 0.000 0.183 203 G C 0.157 175.055 174.900 -0.003 0.000 1.226 203 G CA 0.947 46.046 45.100 -0.002 0.000 0.926 203 G HN 1.676 nan 8.290 nan 0.000 0.306 204 K N -0.511 119.886 120.400 -0.006 0.000 2.664 204 K HA 0.934 5.254 4.320 -0.000 0.000 0.298 204 K C -0.846 175.746 176.600 -0.014 0.000 1.152 204 K CA 0.644 56.927 56.287 -0.007 0.000 1.038 204 K CB 0.878 33.375 32.500 -0.004 0.000 1.342 204 K HN 2.161 nan 8.250 nan 0.000 0.496 205 A N 0.778 123.588 122.820 -0.018 0.000 2.491 205 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 205 A C -0.472 177.093 177.584 -0.033 0.000 1.047 205 A CA 0.218 52.235 52.037 -0.033 0.000 0.735 205 A CB 0.996 19.974 19.000 -0.036 0.000 1.281 205 A HN 1.950 nan 8.150 nan 0.000 0.398 206 Q N 0.936 120.709 119.800 -0.046 0.000 2.307 206 Q HA 0.665 5.005 4.340 -0.000 0.000 0.262 206 Q C -0.768 175.198 176.000 -0.056 0.000 0.961 206 Q CA -0.686 55.099 55.803 -0.029 0.000 0.882 206 Q CB 1.525 30.260 28.738 -0.004 0.000 1.264 206 Q HN 1.498 nan 8.270 nan 0.000 0.446 207 V N 2.649 122.554 119.914 -0.015 0.000 2.439 207 V HA 0.495 4.614 4.120 -0.000 0.000 0.282 207 V C -0.042 176.103 176.094 0.085 0.000 1.039 207 V CA -0.449 61.854 62.300 0.005 0.000 0.913 207 V CB 1.404 33.239 31.823 0.021 0.000 0.983 207 V HN 0.984 nan 8.190 nan 0.000 0.460 208 E N 3.604 123.917 120.200 0.187 0.000 2.263 208 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 208 E C -1.488 175.307 176.600 0.324 0.000 0.884 208 E CA -0.822 55.754 56.400 0.292 0.000 0.766 208 E CB 2.471 32.439 29.700 0.447 0.000 1.196 208 E HN 0.481 nan 8.360 nan 0.000 0.416 209 I N 2.583 123.270 120.570 0.196 0.000 2.441 209 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 209 I C -0.182 176.012 176.117 0.128 0.000 1.049 209 I CA -0.266 61.130 61.300 0.161 0.000 1.381 209 I CB 0.902 38.958 38.000 0.093 0.000 1.409 209 I HN 0.167 nan 8.210 nan 0.000 0.523 210 V N 4.499 124.489 119.914 0.126 0.000 2.680 210 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 210 V C 0.031 176.062 176.094 -0.105 0.000 1.052 210 V CA -0.693 61.634 62.300 0.046 0.000 0.908 210 V CB 2.126 34.016 31.823 0.111 0.000 1.001 210 V HN 0.801 nan 8.190 nan 0.000 0.431 211 T N 1.153 115.614 114.554 -0.156 0.000 2.824 211 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 211 T C -0.236 174.236 174.700 -0.379 0.000 0.995 211 T CA -0.605 61.325 62.100 -0.284 0.000 1.009 211 T CB 1.110 69.885 68.868 -0.156 0.000 0.955 211 T HN 0.808 nan 8.240 nan 0.000 0.452 212 D N 2.603 122.613 120.400 -0.649 0.000 2.660 212 D HA 0.206 4.846 4.640 -0.000 0.000 0.253 212 D C 1.390 177.622 176.300 -0.113 0.000 1.256 212 D CA 2.155 55.862 54.000 -0.487 0.000 0.914 212 D CB -0.591 39.933 40.800 -0.460 0.000 1.137 212 D HN 1.029 nan 8.370 nan 0.000 0.542 213 G N 4.007 112.834 108.800 0.044 0.000 2.391 213 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.204 213 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.204 213 G C 0.387 175.291 174.900 0.007 0.000 1.012 213 G CA 0.042 45.145 45.100 0.006 0.000 0.651 213 G HN 0.529 nan 8.290 nan 0.000 0.494 214 E N 2.352 122.554 120.200 0.003 0.000 2.542 214 E HA 0.251 4.601 4.350 -0.000 0.000 0.224 214 E C -0.157 176.455 176.600 0.021 0.000 1.110 214 E CA -0.380 56.020 56.400 -0.000 0.000 1.350 214 E CB 0.285 29.972 29.700 -0.022 0.000 1.302 214 E HN 0.650 nan 8.360 nan 0.000 0.435 215 E N 1.238 121.485 120.200 0.078 0.000 2.398 215 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 215 E C -2.175 174.408 176.600 -0.029 0.000 1.046 215 E CA -2.037 54.403 56.400 0.067 0.000 0.908 215 E CB -0.224 29.586 29.700 0.183 0.000 0.963 215 E HN -0.015 nan 8.360 nan 0.000 0.431 216 P HA 0.120 nan 4.420 nan 0.000 0.275 216 P C 0.395 177.665 177.300 -0.051 0.000 1.266 216 P CA -0.110 62.921 63.100 -0.116 0.000 0.793 216 P CB 0.490 32.048 31.700 -0.236 0.000 1.074 217 A N 0.006 122.825 122.820 -0.002 0.000 1.858 217 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 217 A C 2.162 179.770 177.584 0.039 0.000 1.190 217 A CA 2.010 54.061 52.037 0.024 0.000 0.617 217 A CB -1.469 17.552 19.000 0.035 0.000 0.827 217 A HN 0.701 nan 8.150 nan 0.000 0.443 218 E N -0.760 119.485 120.200 0.075 0.000 2.049 218 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 218 E C 2.020 178.675 176.600 0.091 0.000 1.007 218 E CA 1.897 58.372 56.400 0.124 0.000 0.809 218 E CB -0.261 29.598 29.700 0.265 0.000 0.749 218 E HN 0.609 nan 8.360 nan 0.000 0.450 219 M N 0.003 119.624 119.600 0.036 0.000 2.143 219 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 219 M C 1.684 177.956 176.300 -0.046 0.000 1.071 219 M CA 1.536 56.810 55.300 -0.044 0.000 1.088 219 M CB -0.044 32.444 32.600 -0.186 0.000 1.360 219 M HN 0.180 nan 8.290 nan 0.000 0.404 220 I N 0.440 121.025 120.570 0.025 0.000 2.480 220 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 220 I C 3.022 179.164 176.117 0.042 0.000 1.124 220 I CA 1.678 63.024 61.300 0.076 0.000 1.444 220 I CB -1.144 36.908 38.000 0.088 0.000 1.098 220 I HN 0.490 nan 8.210 nan 0.000 0.428 221 Q N -0.087 119.732 119.800 0.032 0.000 2.234 221 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 221 Q C 2.273 178.278 176.000 0.008 0.000 0.980 221 Q CA 2.301 58.120 55.803 0.027 0.000 0.869 221 Q CB -1.323 27.436 28.738 0.034 0.000 0.912 221 Q HN 0.424 nan 8.270 nan 0.000 0.436 222 V N -0.306 119.597 119.914 -0.019 0.000 2.341 222 V HA -0.040 4.080 4.120 -0.000 0.000 0.240 222 V C 2.384 178.404 176.094 -0.124 0.000 1.035 222 V CA 1.294 63.557 62.300 -0.062 0.000 1.033 222 V CB -0.204 31.576 31.823 -0.072 0.000 0.678 222 V HN 0.601 nan 8.190 nan 0.000 0.464 223 L N -0.289 120.800 121.223 -0.224 0.000 2.270 223 L HA 0.392 4.732 4.340 -0.000 0.000 0.210 223 L C 1.202 178.046 176.870 -0.044 0.000 1.104 223 L CA 0.946 55.537 54.840 -0.415 0.000 0.804 223 L CB -0.559 40.767 42.059 -1.223 0.000 0.937 223 L HN 0.581 nan 8.230 nan 0.000 0.450 224 G N -0.086 108.780 108.800 0.109 0.000 2.655 224 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.680 224 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.680 224 G C -2.738 172.336 174.900 0.291 0.000 1.302 224 G CA -0.826 44.378 45.100 0.174 0.000 0.872 224 G HN -0.004 nan 8.290 nan 0.000 0.540 225 P HA 0.169 nan 4.420 nan 0.000 0.261 225 P C -0.131 177.070 177.300 -0.164 0.000 1.183 225 P CA 0.331 63.435 63.100 0.008 0.000 0.761 225 P CB 0.737 32.421 31.700 -0.026 0.000 0.785 226 K N 5.911 126.075 120.400 -0.394 0.000 2.412 226 K HA 0.197 4.517 4.320 -0.000 0.000 0.281 226 K C -1.625 174.545 176.600 -0.716 0.000 1.027 226 K CA -1.170 54.480 56.287 -1.061 0.000 0.989 226 K CB 0.154 31.999 32.500 -1.091 0.000 0.935 226 K HN 0.400 nan 8.250 nan 0.000 0.475 227 P HA 0.307 nan 4.420 nan 0.000 0.336 227 P C -1.412 175.668 177.300 -0.367 0.000 1.288 227 P CA -0.715 62.137 63.100 -0.413 0.000 0.766 227 P CB 0.705 32.220 31.700 -0.310 0.000 1.461 228 A N -0.156 122.534 122.820 -0.217 0.000 2.310 228 A HA 0.587 4.907 4.320 -0.000 0.000 0.299 228 A C 0.156 177.675 177.584 -0.107 0.000 1.147 228 A CA -0.626 51.325 52.037 -0.144 0.000 0.818 228 A CB -0.314 18.631 19.000 -0.091 0.000 1.096 228 A HN 0.411 nan 8.150 nan 0.000 0.495 229 L N 1.158 122.350 121.223 -0.052 0.000 2.352 229 L HA 0.618 4.957 4.340 -0.000 0.000 0.269 229 L C 0.973 177.879 176.870 0.060 0.000 1.034 229 L CA -0.970 53.885 54.840 0.025 0.000 0.806 229 L CB 1.062 43.185 42.059 0.107 0.000 1.244 229 L HN 0.806 nan 8.230 nan 0.000 0.447 230 K N 0.891 121.344 120.400 0.088 0.000 2.350 230 K HA 0.454 4.774 4.320 -0.000 0.000 0.279 230 K C 0.718 177.384 176.600 0.110 0.000 1.027 230 K CA 0.457 56.795 56.287 0.085 0.000 0.969 230 K CB 0.063 32.615 32.500 0.087 0.000 0.954 230 K HN 0.795 nan 8.250 nan 0.000 0.474 231 E N 1.021 121.271 120.200 0.083 0.000 1.928 231 E HA 0.103 4.453 4.350 -0.000 0.000 0.215 231 E C 1.600 178.263 176.600 0.104 0.000 0.964 231 E CA 2.268 58.718 56.400 0.083 0.000 0.882 231 E CB -1.051 28.682 29.700 0.056 0.000 0.814 231 E HN 1.158 nan 8.360 nan 0.000 0.565 232 G N -1.691 107.160 108.800 0.085 0.000 3.244 232 G HA2 0.425 4.385 3.960 -0.000 0.000 0.197 232 G HA3 0.425 4.385 3.960 -0.000 0.000 0.197 232 G C 0.334 175.282 174.900 0.081 0.000 1.531 232 G CA 0.625 45.778 45.100 0.088 0.000 0.747 232 G HN 1.119 nan 8.290 nan 0.000 0.763 233 N N 1.841 120.576 118.700 0.058 0.000 2.527 233 N HA 0.614 5.354 4.740 -0.000 0.000 0.236 233 N C -0.659 174.874 175.510 0.037 0.000 0.999 233 N CA -1.013 52.066 53.050 0.047 0.000 0.935 233 N CB 0.456 38.964 38.487 0.035 0.000 1.132 233 N HN 0.451 nan 8.380 nan 0.000 0.511 234 P HA 0.220 nan 4.420 nan 0.000 0.195 234 P C 0.772 178.085 177.300 0.020 0.000 1.086 234 P CA 0.831 63.948 63.100 0.027 0.000 0.798 234 P CB -0.760 30.957 31.700 0.028 0.000 0.679 235 E N 0.146 120.357 120.200 0.018 0.000 2.785 235 E HA 0.207 4.557 4.350 -0.000 0.000 0.285 235 E C 0.584 177.191 176.600 0.011 0.000 1.006 235 E CA 0.933 57.340 56.400 0.013 0.000 0.996 235 E CB -1.227 28.480 29.700 0.011 0.000 1.025 235 E HN 0.674 nan 8.360 nan 0.000 0.467 236 E N 0.454 120.660 120.200 0.009 0.000 2.373 236 E HA 0.510 4.860 4.350 -0.000 0.000 0.233 236 E C -0.018 176.585 176.600 0.006 0.000 1.035 236 E CA 0.569 56.973 56.400 0.008 0.000 0.930 236 E CB -0.461 29.243 29.700 0.007 0.000 1.278 236 E HN 1.207 nan 8.360 nan 0.000 0.452 237 D N -1.471 118.933 120.400 0.006 0.000 2.759 237 D HA 0.927 5.567 4.640 -0.000 0.000 0.321 237 D C 0.303 176.606 176.300 0.005 0.000 1.267 237 D CA 0.167 54.170 54.000 0.005 0.000 0.933 237 D CB 0.660 41.463 40.800 0.004 0.000 1.431 237 D HN 1.183 nan 8.370 nan 0.000 0.504 238 L N -2.327 118.898 121.223 0.004 0.000 2.606 238 L HA 1.020 5.360 4.340 -0.000 0.000 0.255 238 L C 2.295 179.167 176.870 0.003 0.000 1.501 238 L CA 0.543 55.385 54.840 0.003 0.000 1.593 238 L CB -0.315 41.745 42.059 0.002 0.000 2.049 238 L HN 1.480 nan 8.230 nan 0.000 0.576 239 T N -1.293 113.261 114.554 0.001 0.000 3.317 239 T HA 0.515 4.865 4.350 -0.000 0.000 0.250 239 T C 1.564 176.265 174.700 0.000 0.000 1.106 239 T CA 1.507 63.607 62.100 -0.000 0.000 0.986 239 T CB -0.646 68.220 68.868 -0.003 0.000 1.010 239 T HN 1.529 nan 8.240 nan 0.000 0.560 240 A N 1.137 123.958 122.820 0.001 0.000 1.854 240 A HA 0.396 4.716 4.320 -0.000 0.000 0.214 240 A C 1.416 179.002 177.584 0.002 0.000 1.192 240 A CA 1.247 53.285 52.037 0.002 0.000 0.611 240 A CB -0.870 18.131 19.000 0.002 0.000 0.832 240 A HN 0.645 nan 8.150 nan 0.000 0.442 241 D N -1.485 118.916 120.400 0.003 0.000 2.225 241 D HA 0.514 5.154 4.640 -0.000 0.000 0.249 241 D C 1.171 177.473 176.300 0.003 0.000 1.052 241 D CA 0.563 54.565 54.000 0.003 0.000 0.909 241 D CB 0.571 41.373 40.800 0.002 0.000 1.186 241 D HN 0.606 nan 8.370 nan 0.000 0.431 242 K N -0.085 120.318 120.400 0.004 0.000 1.988 242 K HA 0.221 4.541 4.320 -0.000 0.000 0.221 242 K C 1.856 178.457 176.600 0.003 0.000 1.053 242 K CA 2.848 59.138 56.287 0.005 0.000 0.959 242 K CB -0.818 31.687 32.500 0.008 0.000 0.728 242 K HN 1.381 nan 8.250 nan 0.000 0.447 243 A N -2.458 120.363 122.820 0.002 0.000 2.522 243 A HA 0.531 4.851 4.320 -0.000 0.000 0.204 243 A C 1.962 179.545 177.584 -0.002 0.000 1.826 243 A CA 1.314 53.351 52.037 -0.001 0.000 1.652 243 A CB -0.421 18.578 19.000 -0.003 0.000 1.452 243 A HN 0.931 nan 8.150 nan 0.000 0.477 244 N N -1.716 116.980 118.700 -0.006 0.000 2.631 244 N HA 0.531 5.271 4.740 -0.000 0.000 0.255 244 N C 1.650 177.153 175.510 -0.010 0.000 1.037 244 N CA 1.659 54.705 53.050 -0.007 0.000 0.919 244 N CB -0.317 38.164 38.487 -0.010 0.000 1.708 244 N HN 0.985 nan 8.380 nan 0.000 0.530 245 A N -0.068 122.741 122.820 -0.017 0.000 2.666 245 A HA 0.361 4.681 4.320 -0.000 0.000 0.221 245 A C 1.590 179.162 177.584 -0.019 0.000 2.097 245 A CA 1.475 53.499 52.037 -0.022 0.000 0.835 245 A CB -0.729 18.249 19.000 -0.036 0.000 1.409 245 A HN 0.575 nan 8.150 nan 0.000 0.531 246 Q N -1.768 118.013 119.800 -0.030 0.000 3.050 246 Q HA 0.508 4.848 4.340 -0.000 0.000 0.259 246 Q C -0.035 175.962 176.000 -0.005 0.000 1.161 246 Q CA 0.458 56.247 55.803 -0.023 0.000 0.334 246 Q CB 0.665 29.374 28.738 -0.048 0.000 5.720 246 Q HN 0.886 nan 8.270 nan 0.000 0.324 247 A N -0.693 122.128 122.820 0.002 0.000 2.503 247 A HA 0.465 4.785 4.320 -0.000 0.000 0.208 247 A C -0.703 176.917 177.584 0.060 0.000 2.086 247 A CA 0.186 52.242 52.037 0.032 0.000 1.519 247 A CB -0.486 18.541 19.000 0.045 0.000 0.877 247 A HN 0.478 nan 8.150 nan 0.000 0.589 248 A N 0.424 123.275 122.820 0.051 0.000 2.310 248 A HA 0.882 5.202 4.320 -0.000 0.000 0.299 248 A C 0.347 178.094 177.584 0.271 0.000 1.147 248 A CA 0.324 52.437 52.037 0.127 0.000 0.818 248 A CB 0.755 19.784 19.000 0.048 0.000 1.096 248 A HN 1.949 nan 8.150 nan 0.000 0.495 249 A N 1.207 124.219 122.820 0.320 0.000 2.435 249 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 249 A C -1.226 176.489 177.584 0.218 0.000 1.064 249 A CA -0.470 51.705 52.037 0.229 0.000 0.727 249 A CB 1.255 20.314 19.000 0.097 0.000 1.284 249 A HN 1.433 nan 8.150 nan 0.000 0.415 250 L N 1.542 122.628 121.223 -0.227 0.000 2.341 250 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 250 L C -1.692 175.088 176.870 -0.151 0.000 1.005 250 L CA -0.372 54.378 54.840 -0.150 0.000 0.818 250 L CB 1.016 42.668 42.059 -0.679 0.000 1.259 250 L HN 0.626 nan 8.230 nan 0.000 0.418 251 Y N 3.150 123.535 120.300 0.141 0.000 2.524 251 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 251 Y C -0.276 175.639 175.900 0.026 0.000 1.012 251 Y CA -0.863 57.307 58.100 0.118 0.000 1.068 251 Y CB 1.689 40.294 38.460 0.242 0.000 1.249 251 Y HN 0.490 nan 8.280 nan 0.000 0.468 252 K N 1.437 121.829 120.400 -0.014 0.000 2.270 252 K HA 0.795 5.115 4.320 -0.000 0.000 0.255 252 K C -2.040 174.409 176.600 -0.251 0.000 0.936 252 K CA -0.659 55.339 56.287 -0.483 0.000 0.809 252 K CB 1.502 33.698 32.500 -0.507 0.000 1.131 252 K HN 0.542 nan 8.250 nan 0.000 0.427 253 V N 2.367 122.089 119.914 -0.320 0.000 2.407 253 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 253 V C -0.849 175.161 176.094 -0.139 0.000 1.018 253 V CA -0.697 61.513 62.300 -0.150 0.000 0.842 253 V CB 1.280 33.054 31.823 -0.083 0.000 0.996 253 V HN 0.803 nan 8.190 nan 0.000 0.426 254 S N 2.331 117.978 115.700 -0.089 0.000 2.562 254 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 254 S C -0.384 174.199 174.600 -0.029 0.000 1.160 254 S CA -0.461 57.708 58.200 -0.051 0.000 0.933 254 S CB 1.786 64.956 63.200 -0.050 0.000 1.100 254 S HN 0.946 nan 8.310 nan 0.000 0.468 255 D N 3.163 123.553 120.400 -0.017 0.000 2.363 255 D HA 0.255 4.895 4.640 -0.000 0.000 0.214 255 D C 1.564 177.862 176.300 -0.004 0.000 1.093 255 D CA 0.324 54.317 54.000 -0.012 0.000 0.837 255 D CB -0.078 40.714 40.800 -0.013 0.000 0.948 255 D HN 0.488 nan 8.370 nan 0.000 0.507 256 A N 0.935 123.755 122.820 0.001 0.000 2.104 256 A HA -0.219 4.101 4.320 -0.000 0.000 0.223 256 A C 2.071 179.660 177.584 0.008 0.000 1.164 256 A CA 2.251 54.293 52.037 0.008 0.000 0.659 256 A CB -1.077 17.931 19.000 0.014 0.000 0.808 256 A HN 0.450 nan 8.150 nan 0.000 0.465 257 T N -5.092 109.464 114.554 0.004 0.000 3.122 257 T HA 0.445 4.795 4.350 -0.000 0.000 0.250 257 T C 1.359 176.061 174.700 0.004 0.000 1.067 257 T CA 0.903 63.006 62.100 0.006 0.000 0.966 257 T CB 0.285 69.157 68.868 0.006 0.000 1.002 257 T HN 1.700 nan 8.240 nan 0.000 0.542 258 G N 0.427 109.228 108.800 0.001 0.000 2.176 258 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 258 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 258 G C 0.072 174.970 174.900 -0.004 0.000 0.979 258 G CA 0.125 45.225 45.100 -0.000 0.000 0.641 258 G HN 0.586 nan 8.290 nan 0.000 0.530 259 Q N -1.262 118.535 119.800 -0.005 0.000 2.990 259 Q HA 0.855 5.195 4.340 -0.000 0.000 0.255 259 Q C -0.389 175.603 176.000 -0.013 0.000 1.040 259 Q CA -0.789 55.009 55.803 -0.009 0.000 0.897 259 Q CB 1.309 30.043 28.738 -0.007 0.000 1.429 259 Q HN 0.400 nan 8.270 nan 0.000 0.497 260 M N 1.200 120.791 119.600 -0.016 0.000 2.165 260 M HA 0.380 4.860 4.480 -0.000 0.000 0.283 260 M C -2.013 174.275 176.300 -0.019 0.000 0.978 260 M CA -0.103 55.184 55.300 -0.021 0.000 0.948 260 M CB 1.185 33.770 32.600 -0.026 0.000 1.599 260 M HN 0.382 nan 8.290 nan 0.000 0.450 261 N N 3.388 122.074 118.700 -0.022 0.000 2.314 261 N HA 0.754 5.494 4.740 -0.000 0.000 0.304 261 N C -1.923 173.577 175.510 -0.018 0.000 1.073 261 N CA -0.622 52.417 53.050 -0.017 0.000 0.822 261 N CB 2.050 40.526 38.487 -0.019 0.000 1.280 261 N HN 0.642 nan 8.380 nan 0.000 0.489 262 L N 1.182 122.410 121.223 0.009 0.000 2.341 262 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 262 L C -1.032 175.877 176.870 0.066 0.000 1.005 262 L CA -0.031 54.839 54.840 0.049 0.000 0.818 262 L CB 1.681 43.790 42.059 0.084 0.000 1.259 262 L HN 0.547 nan 8.230 nan 0.000 0.418 263 T N 4.172 118.765 114.554 0.064 0.000 2.937 263 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 263 T C -0.700 173.973 174.700 -0.046 0.000 0.991 263 T CA -0.648 61.451 62.100 -0.001 0.000 0.990 263 T CB 1.238 70.072 68.868 -0.057 0.000 0.991 263 T HN 0.540 nan 8.240 nan 0.000 0.440 264 K N 3.111 123.402 120.400 -0.182 0.000 2.363 264 K HA 0.214 4.534 4.320 -0.000 0.000 0.289 264 K C 1.283 177.673 176.600 -0.350 0.000 1.063 264 K CA -0.213 55.743 56.287 -0.553 0.000 0.967 264 K CB 0.293 32.403 32.500 -0.651 0.000 0.987 264 K HN 0.536 nan 8.250 nan 0.000 0.473 265 V N 1.177 120.913 119.914 -0.298 0.000 3.506 265 V HA 0.379 4.499 4.120 -0.000 0.000 0.263 265 V C 0.237 176.168 176.094 -0.272 0.000 1.203 265 V CA 0.537 62.711 62.300 -0.209 0.000 1.133 265 V CB -0.192 31.589 31.823 -0.070 0.000 0.802 265 V HN 0.634 nan 8.190 nan 0.000 0.459 266 A N 1.138 123.725 122.820 -0.388 0.000 2.594 266 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 266 A C -0.945 176.438 177.584 -0.335 0.000 1.056 266 A CA 0.196 52.000 52.037 -0.388 0.000 0.693 266 A CB 1.315 19.960 19.000 -0.591 0.000 1.278 266 A HN 0.441 nan 8.150 nan 0.000 0.408 267 D N -0.194 120.133 120.400 -0.122 0.000 2.651 267 D HA 0.218 4.858 4.640 -0.000 0.000 0.280 267 D C 0.499 176.854 176.300 0.091 0.000 1.496 267 D CA 0.621 54.614 54.000 -0.011 0.000 0.792 267 D CB -0.543 40.209 40.800 -0.081 0.000 1.144 267 D HN 0.587 nan 8.370 nan 0.000 0.470 268 S N -1.465 114.337 115.700 0.169 0.000 2.694 268 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 268 S C 1.128 175.756 174.600 0.048 0.000 1.152 268 S CA -0.223 58.036 58.200 0.099 0.000 1.010 268 S CB 1.650 64.883 63.200 0.056 0.000 1.104 268 S HN -0.032 nan 8.310 nan 0.000 0.547 269 S N 0.872 116.522 115.700 -0.083 0.000 2.309 269 S HA 0.224 4.694 4.470 -0.000 0.000 0.206 269 S C -2.107 172.256 174.600 -0.394 0.000 1.028 269 S CA 0.104 58.173 58.200 -0.220 0.000 0.972 269 S CB -1.407 61.712 63.200 -0.135 0.000 0.961 269 S HN 0.700 nan 8.310 nan 0.000 0.449 270 P HA 0.307 nan 4.420 nan 0.000 0.287 270 P C -1.042 176.180 177.300 -0.129 0.000 1.294 270 P CA -0.107 62.864 63.100 -0.215 0.000 0.776 270 P CB 0.251 31.919 31.700 -0.053 0.000 0.889 271 F N 1.305 121.092 119.950 -0.271 0.000 2.382 271 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 271 F C 1.185 176.947 175.800 -0.063 0.000 1.121 271 F CA -1.256 56.553 58.000 -0.319 0.000 1.183 271 F CB 0.957 39.471 39.000 -0.810 0.000 1.207 271 F HN 0.231 nan 8.300 nan 0.000 0.555 272 A N 2.579 125.501 122.820 0.170 0.000 2.301 272 A HA 0.333 4.653 4.320 -0.000 0.000 0.298 272 A C 0.515 178.189 177.584 0.150 0.000 1.185 272 A CA -0.584 51.537 52.037 0.141 0.000 0.830 272 A CB 0.860 19.875 19.000 0.025 0.000 1.112 272 A HN 0.860 nan 8.150 nan 0.000 0.508 273 L N 2.352 123.602 121.223 0.045 0.000 2.191 273 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 273 L C 1.776 178.443 176.870 -0.339 0.000 1.103 273 L CA 2.132 56.766 54.840 -0.343 0.000 0.769 273 L CB -0.769 40.913 42.059 -0.628 0.000 0.908 273 L HN 0.810 nan 8.230 nan 0.000 0.438 274 E N -0.264 119.832 120.200 -0.174 0.000 2.219 274 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 274 E C 2.135 178.641 176.600 -0.157 0.000 0.998 274 E CA 1.438 57.754 56.400 -0.142 0.000 0.818 274 E CB -0.490 29.171 29.700 -0.064 0.000 0.741 274 E HN 0.538 nan 8.360 nan 0.000 0.477 275 L N 0.010 121.132 121.223 -0.168 0.000 2.201 275 L HA -0.073 4.266 4.340 -0.000 0.000 0.212 275 L C 0.733 177.370 176.870 -0.390 0.000 1.105 275 L CA 0.325 55.064 54.840 -0.168 0.000 0.775 275 L CB -0.325 41.652 42.059 -0.137 0.000 0.913 275 L HN 0.114 nan 8.230 nan 0.000 0.440 276 L N 1.780 122.590 121.223 -0.689 0.000 2.407 276 L HA 0.102 4.442 4.340 -0.000 0.000 0.282 276 L C -0.458 176.075 176.870 -0.562 0.000 1.110 276 L CA -0.273 53.833 54.840 -1.224 0.000 0.863 276 L CB 0.403 41.559 42.059 -1.506 0.000 1.207 276 L HN 0.016 nan 8.230 nan 0.000 0.454 277 I N 2.012 122.474 120.570 -0.180 0.000 2.353 277 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 277 I C 1.388 177.775 176.117 0.449 0.000 0.992 277 I CA 0.358 61.787 61.300 0.215 0.000 1.268 277 I CB 1.836 40.033 38.000 0.328 0.000 1.387 277 I HN 0.459 nan 8.210 nan 0.000 0.478 278 S N 2.807 118.713 115.700 0.343 0.000 2.469 278 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 278 S C 0.922 175.668 174.600 0.243 0.000 0.998 278 S CA 0.917 59.315 58.200 0.330 0.000 0.957 278 S CB -0.194 63.118 63.200 0.187 0.000 0.764 278 S HN 0.637 nan 8.310 nan 0.000 0.514 279 D N 1.266 121.802 120.400 0.227 0.000 2.328 279 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 279 D C -0.109 176.291 176.300 0.167 0.000 1.072 279 D CA 0.419 54.511 54.000 0.153 0.000 0.850 279 D CB 0.251 41.116 40.800 0.110 0.000 0.922 279 D HN 0.414 nan 8.370 nan 0.000 0.516 280 D N -0.417 120.159 120.400 0.293 0.000 2.614 280 D HA 0.305 4.945 4.640 -0.000 0.000 0.264 280 D C -0.474 176.058 176.300 0.386 0.000 1.092 280 D CA -0.431 53.706 54.000 0.229 0.000 1.071 280 D CB 1.702 42.544 40.800 0.069 0.000 1.443 280 D HN -0.108 nan 8.370 nan 0.000 0.528 281 C N 0.370 119.787 119.300 0.195 0.000 2.493 281 C HA 0.713 5.173 4.460 -0.000 0.000 0.326 281 C C -0.817 174.276 174.990 0.171 0.000 1.200 281 C CA -0.493 58.728 59.018 0.338 0.000 1.739 281 C CB 0.233 28.067 27.740 0.157 0.000 2.300 281 C HN 0.391 nan 8.230 nan 0.000 0.500 282 F N 0.903 121.086 119.950 0.389 0.000 2.603 282 F HA 0.682 5.209 4.527 -0.000 0.000 0.317 282 F C -0.220 175.791 175.800 0.352 0.000 1.066 282 F CA -0.934 57.264 58.000 0.329 0.000 0.941 282 F CB 1.487 40.661 39.000 0.290 0.000 1.291 282 F HN 0.155 nan 8.300 nan 0.000 0.472 283 V N 3.527 123.736 119.914 0.491 0.000 2.380 283 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 283 V C -1.118 175.325 176.094 0.581 0.000 1.015 283 V CA -0.633 61.929 62.300 0.437 0.000 0.834 283 V CB 1.502 33.438 31.823 0.188 0.000 1.009 283 V HN 0.491 nan 8.190 nan 0.000 0.428 284 L N 4.759 126.365 121.223 0.638 0.000 2.302 284 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 284 L C -0.039 177.177 176.870 0.578 0.000 1.090 284 L CA -0.047 55.169 54.840 0.626 0.000 0.866 284 L CB 0.496 42.951 42.059 0.660 0.000 1.244 284 L HN 0.655 nan 8.230 nan 0.000 0.435 285 D N 3.664 124.372 120.400 0.514 0.000 2.352 285 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 285 D C 0.282 176.723 176.300 0.236 0.000 1.224 285 D CA 0.428 54.652 54.000 0.374 0.000 0.879 285 D CB 0.198 41.215 40.800 0.361 0.000 1.057 285 D HN 0.729 nan 8.370 nan 0.000 0.491 286 N N 2.252 121.036 118.700 0.139 0.000 2.235 286 N HA 0.088 4.828 4.740 -0.000 0.000 0.231 286 N C 1.495 176.907 175.510 -0.162 0.000 1.177 286 N CA -0.195 52.891 53.050 0.059 0.000 0.874 286 N CB 0.273 38.870 38.487 0.182 0.000 1.097 286 N HN 0.459 nan 8.380 nan 0.000 0.518 287 G N 1.244 109.809 108.800 -0.391 0.000 2.517 287 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.222 287 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.222 287 G C 1.312 175.579 174.900 -1.055 0.000 1.109 287 G CA 0.512 45.004 45.100 -1.013 0.000 0.746 287 G HN 0.284 nan 8.290 nan 0.000 0.576 288 L N 1.088 122.003 121.223 -0.514 0.000 1.994 288 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 288 L C 2.263 179.110 176.870 -0.039 0.000 1.071 288 L CA 1.734 56.549 54.840 -0.042 0.000 0.745 288 L CB -0.559 41.566 42.059 0.110 0.000 0.892 288 L HN 0.457 nan 8.230 nan 0.000 0.431 289 C N -1.345 117.922 119.300 -0.054 0.000 2.508 289 C HA 0.805 5.265 4.460 -0.000 0.000 0.330 289 C C 1.129 176.095 174.990 -0.040 0.000 1.435 289 C CA -0.321 58.683 59.018 -0.023 0.000 1.712 289 C CB -1.017 26.724 27.740 0.002 0.000 2.741 289 C HN 0.808 nan 8.230 nan 0.000 0.562 290 G N 0.902 109.650 108.800 -0.088 0.000 2.261 290 G HA2 0.340 4.300 3.960 -0.000 0.000 0.228 290 G HA3 0.340 4.300 3.960 -0.000 0.000 0.228 290 G C 0.168 174.980 174.900 -0.146 0.000 2.090 290 G CA 0.269 45.317 45.100 -0.086 0.000 1.588 290 G HN 1.070 nan 8.290 nan 0.000 0.520 291 K N 0.222 120.522 120.400 -0.167 0.000 2.087 291 K HA 0.871 5.191 4.320 -0.000 0.000 0.255 291 K C -0.212 176.158 176.600 -0.383 0.000 0.988 291 K CA 0.039 56.115 56.287 -0.350 0.000 0.915 291 K CB 1.062 33.205 32.500 -0.595 0.000 1.043 291 K HN 0.933 nan 8.250 nan 0.000 0.457 292 I N 2.747 123.063 120.570 -0.423 0.000 2.542 292 I HA 0.263 4.433 4.170 -0.000 0.000 0.278 292 I C -1.191 174.834 176.117 -0.154 0.000 1.069 292 I CA -0.812 60.391 61.300 -0.162 0.000 1.100 292 I CB 0.960 38.945 38.000 -0.026 0.000 1.204 292 I HN 0.704 nan 8.210 nan 0.000 0.470 293 Y N 5.906 126.365 120.300 0.264 0.000 2.298 293 Y HA 0.524 5.074 4.550 -0.000 0.000 0.329 293 Y C 0.418 176.499 175.900 0.301 0.000 1.293 293 Y CA -0.602 57.678 58.100 0.301 0.000 1.388 293 Y CB 0.895 39.672 38.460 0.527 0.000 1.309 293 Y HN 0.278 nan 8.280 nan 0.000 0.544 294 I N 1.148 121.947 120.570 0.381 0.000 2.500 294 I HA 0.096 4.266 4.170 -0.000 0.000 0.286 294 I C -1.525 174.781 176.117 0.314 0.000 1.063 294 I CA -0.514 60.978 61.300 0.319 0.000 1.062 294 I CB 1.360 39.460 38.000 0.167 0.000 1.223 294 I HN 0.667 nan 8.210 nan 0.000 0.435 295 W N 7.790 129.213 121.300 0.204 0.000 2.314 295 W HA 0.542 5.202 4.660 -0.000 0.000 0.310 295 W C -0.031 176.593 176.519 0.175 0.000 1.075 295 W CA -0.487 56.928 57.345 0.118 0.000 1.253 295 W CB 1.104 30.694 29.460 0.217 0.000 1.238 295 W HN 0.462 nan 8.180 nan 0.000 0.440 296 K N 4.654 124.939 120.400 -0.191 0.000 2.268 296 K HA 0.579 4.899 4.320 -0.000 0.000 0.276 296 K C 0.146 176.355 176.600 -0.650 0.000 1.080 296 K CA -0.161 55.988 56.287 -0.232 0.000 0.910 296 K CB 0.535 32.931 32.500 -0.173 0.000 1.163 296 K HN 0.826 nan 8.250 nan 0.000 0.465 297 G N 1.462 109.967 108.800 -0.491 0.000 2.406 297 G HA2 0.230 4.190 3.960 -0.000 0.000 0.251 297 G HA3 0.230 4.190 3.960 -0.000 0.000 0.251 297 G C 0.955 175.715 174.900 -0.232 0.000 1.271 297 G CA -0.403 44.378 45.100 -0.531 0.000 0.859 297 G HN 0.839 nan 8.290 nan 0.000 0.540 298 R N 1.693 122.065 120.500 -0.213 0.000 2.189 298 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 298 R C 2.360 178.630 176.300 -0.051 0.000 1.134 298 R CA 2.427 58.460 56.100 -0.111 0.000 0.954 298 R CB -0.221 30.044 30.300 -0.058 0.000 0.890 298 R HN 0.544 nan 8.270 nan 0.000 0.443 299 K N 0.408 120.804 120.400 -0.006 0.000 2.684 299 K HA 0.487 4.807 4.320 -0.000 0.000 0.215 299 K C 0.016 176.632 176.600 0.025 0.000 1.073 299 K CA 0.567 56.863 56.287 0.014 0.000 1.197 299 K CB 0.225 32.744 32.500 0.031 0.000 0.955 299 K HN 0.405 nan 8.250 nan 0.000 0.473 300 A N 1.513 124.341 122.820 0.014 0.000 2.264 300 A HA 0.594 4.914 4.320 -0.000 0.000 0.304 300 A C 0.300 177.887 177.584 0.005 0.000 1.100 300 A CA -0.426 51.627 52.037 0.027 0.000 0.839 300 A CB 0.220 19.241 19.000 0.036 0.000 1.121 300 A HN 0.757 nan 8.150 nan 0.000 0.496 301 N N -0.614 118.089 118.700 0.006 0.000 2.518 301 N HA 0.216 4.956 4.740 -0.000 0.000 0.284 301 N C 0.262 175.765 175.510 -0.010 0.000 1.230 301 N CA -0.400 52.647 53.050 -0.005 0.000 0.941 301 N CB 1.223 39.708 38.487 -0.003 0.000 1.219 301 N HN 0.515 nan 8.380 nan 0.000 0.560 302 E N 0.751 120.942 120.200 -0.016 0.000 2.038 302 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 302 E C 1.437 178.024 176.600 -0.022 0.000 1.000 302 E CA 1.871 58.258 56.400 -0.020 0.000 0.803 302 E CB -0.140 29.547 29.700 -0.022 0.000 0.750 302 E HN 0.623 nan 8.360 nan 0.000 0.448 303 K N 0.138 120.524 120.400 -0.022 0.000 2.074 303 K HA -0.211 4.108 4.320 -0.000 0.000 0.209 303 K C 2.253 178.838 176.600 -0.026 0.000 1.048 303 K CA 1.793 58.064 56.287 -0.027 0.000 0.926 303 K CB -0.200 32.284 32.500 -0.026 0.000 0.713 303 K HN 0.250 nan 8.250 nan 0.000 0.444 304 E N -0.205 119.984 120.200 -0.018 0.000 2.110 304 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 304 E C 2.490 179.085 176.600 -0.009 0.000 0.988 304 E CA 1.435 57.826 56.400 -0.014 0.000 0.804 304 E CB -0.094 29.606 29.700 -0.000 0.000 0.745 304 E HN 0.343 nan 8.360 nan 0.000 0.458 305 R N 1.364 121.859 120.500 -0.008 0.000 2.062 305 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 305 R C 1.960 178.248 176.300 -0.019 0.000 1.136 305 R CA 1.907 58.004 56.100 -0.006 0.000 0.948 305 R CB -1.484 28.807 30.300 -0.015 0.000 0.845 305 R HN 0.341 nan 8.270 nan 0.000 0.430 306 Q N -0.197 119.586 119.800 -0.028 0.000 2.096 306 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 306 Q C 2.300 178.271 176.000 -0.048 0.000 0.982 306 Q CA 2.139 57.920 55.803 -0.037 0.000 0.850 306 Q CB -0.398 28.316 28.738 -0.039 0.000 0.901 306 Q HN 0.580 nan 8.270 nan 0.000 0.422 307 A N 0.911 123.701 122.820 -0.048 0.000 1.898 307 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 307 A C 2.371 179.904 177.584 -0.084 0.000 1.181 307 A CA 1.561 53.560 52.037 -0.064 0.000 0.620 307 A CB -1.048 17.919 19.000 -0.056 0.000 0.819 307 A HN 0.604 nan 8.150 nan 0.000 0.442 308 A N -0.210 122.572 122.820 -0.063 0.000 1.940 308 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 308 A C 2.178 179.702 177.584 -0.100 0.000 1.176 308 A CA 1.548 53.544 52.037 -0.069 0.000 0.631 308 A CB -0.597 18.409 19.000 0.009 0.000 0.814 308 A HN 0.485 nan 8.150 nan 0.000 0.446 309 L N -1.066 120.114 121.223 -0.071 0.000 1.994 309 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 309 L C 2.946 179.749 176.870 -0.111 0.000 1.071 309 L CA 1.799 56.595 54.840 -0.073 0.000 0.745 309 L CB -0.657 41.373 42.059 -0.049 0.000 0.892 309 L HN 0.480 nan 8.230 nan 0.000 0.431 310 Q N -0.584 119.151 119.800 -0.109 0.000 2.135 310 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 310 Q C 2.235 178.124 176.000 -0.186 0.000 0.981 310 Q CA 2.021 57.753 55.803 -0.118 0.000 0.856 310 Q CB -0.253 28.429 28.738 -0.094 0.000 0.902 310 Q HN 0.618 nan 8.270 nan 0.000 0.425 311 V N -2.776 116.970 119.914 -0.280 0.000 2.719 311 V HA 0.037 4.157 4.120 -0.000 0.000 0.252 311 V C 2.000 177.590 176.094 -0.840 0.000 1.065 311 V CA 1.380 63.373 62.300 -0.512 0.000 1.086 311 V CB -0.686 30.784 31.823 -0.589 0.000 0.700 311 V HN 0.237 nan 8.190 nan 0.000 0.467 312 A N -0.030 122.459 122.820 -0.552 0.000 1.969 312 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 312 A C 2.191 179.678 177.584 -0.162 0.000 1.169 312 A CA 1.571 53.369 52.037 -0.397 0.000 0.635 312 A CB -0.426 18.474 19.000 -0.165 0.000 0.810 312 A HN 0.562 nan 8.150 nan 0.000 0.445 313 E N -0.420 119.697 120.200 -0.139 0.000 2.076 313 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 313 E C 2.209 178.801 176.600 -0.012 0.000 0.979 313 E CA 1.032 57.407 56.400 -0.042 0.000 0.807 313 E CB -0.724 28.947 29.700 -0.048 0.000 0.761 313 E HN 0.543 nan 8.360 nan 0.000 0.454 314 G N 0.417 109.174 108.800 -0.071 0.000 2.448 314 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 314 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 314 G C 1.274 176.265 174.900 0.152 0.000 1.127 314 G CA 0.269 45.370 45.100 0.002 0.000 0.766 314 G HN 0.120 nan 8.290 nan 0.000 0.552 315 F N 0.716 120.657 119.950 -0.016 0.000 2.163 315 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 315 F C 2.633 178.466 175.800 0.055 0.000 1.094 315 F CA -0.393 57.621 58.000 0.024 0.000 1.290 315 F CB -0.809 38.242 39.000 0.086 0.000 1.017 315 F HN 0.073 nan 8.300 nan 0.000 0.483 316 I N -0.755 120.022 120.570 0.345 0.000 2.208 316 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 316 I C 2.340 178.489 176.117 0.053 0.000 1.097 316 I CA 1.142 62.617 61.300 0.291 0.000 1.363 316 I CB -0.508 37.626 38.000 0.224 0.000 1.051 316 I HN 0.028 nan 8.210 nan 0.000 0.413 317 S N 0.473 116.200 115.700 0.045 0.000 2.406 317 S HA -0.242 4.228 4.470 -0.000 0.000 0.211 317 S C 1.904 176.477 174.600 -0.045 0.000 1.045 317 S CA 1.419 59.620 58.200 0.001 0.000 1.058 317 S CB -0.489 62.718 63.200 0.012 0.000 1.044 317 S HN 0.271 nan 8.310 nan 0.000 0.413 318 R N 1.030 121.519 120.500 -0.019 0.000 2.224 318 R HA -0.201 4.139 4.340 -0.000 0.000 0.255 318 R C 1.786 178.007 176.300 -0.131 0.000 1.130 318 R CA 2.202 58.277 56.100 -0.042 0.000 0.957 318 R CB -0.656 29.651 30.300 0.013 0.000 0.907 318 R HN 0.344 nan 8.270 nan 0.000 0.446 319 M N 0.554 119.992 119.600 -0.271 0.000 2.495 319 M HA 0.141 4.621 4.480 -0.000 0.000 0.237 319 M C -0.376 175.617 176.300 -0.512 0.000 1.131 319 M CA 0.458 55.468 55.300 -0.483 0.000 1.032 319 M CB 0.601 32.664 32.600 -0.895 0.000 1.513 319 M HN 0.134 nan 8.290 nan 0.000 0.488 320 Q N -0.900 118.700 119.800 -0.334 0.000 2.459 320 Q HA -0.223 4.117 4.340 -0.000 0.000 0.322 320 Q C -1.293 174.640 176.000 -0.110 0.000 1.427 320 Q CA 0.822 56.524 55.803 -0.168 0.000 0.861 320 Q CB -2.934 25.744 28.738 -0.100 0.000 1.137 320 Q HN 0.535 nan 8.270 nan 0.000 0.394 321 Y N -0.390 119.926 120.300 0.027 0.000 2.307 321 Y HA 0.460 5.010 4.550 -0.000 0.000 0.324 321 Y C 1.279 177.191 175.900 0.020 0.000 1.238 321 Y CA -0.619 57.496 58.100 0.026 0.000 1.280 321 Y CB 0.801 39.282 38.460 0.035 0.000 1.248 321 Y HN 0.348 nan 8.280 nan 0.000 0.508 322 A N 3.977 126.908 122.820 0.185 0.000 2.553 322 A HA 0.026 4.346 4.320 -0.000 0.000 0.258 322 A C -1.667 175.974 177.584 0.096 0.000 1.069 322 A CA -1.091 51.006 52.037 0.100 0.000 0.767 322 A CB -0.493 18.548 19.000 0.068 0.000 0.997 322 A HN 0.597 nan 8.150 nan 0.000 0.512 323 P HA -0.110 nan 4.420 nan 0.000 0.227 323 P C 0.167 177.493 177.300 0.043 0.000 1.145 323 P CA 1.142 64.278 63.100 0.060 0.000 0.769 323 P CB 0.042 31.766 31.700 0.040 0.000 0.769 324 N N -0.704 118.019 118.700 0.037 0.000 2.635 324 N HA 0.092 4.832 4.740 -0.000 0.000 0.307 324 N C -0.317 175.200 175.510 0.012 0.000 1.433 324 N CA 0.173 53.236 53.050 0.021 0.000 0.973 324 N CB 0.164 38.662 38.487 0.017 0.000 1.304 324 N HN -0.012 nan 8.380 nan 0.000 0.507 325 T N 0.857 115.419 114.554 0.013 0.000 2.845 325 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 325 T C 0.463 175.139 174.700 -0.040 0.000 0.980 325 T CA -0.272 61.816 62.100 -0.021 0.000 1.071 325 T CB 1.525 70.377 68.868 -0.027 0.000 0.941 325 T HN 0.114 nan 8.240 nan 0.000 0.487 326 Q N 1.812 121.570 119.800 -0.070 0.000 2.288 326 Q HA 0.351 4.691 4.340 -0.000 0.000 0.258 326 Q C -0.669 175.261 176.000 -0.118 0.000 0.957 326 Q CA -0.426 55.331 55.803 -0.077 0.000 0.919 326 Q CB 1.068 29.764 28.738 -0.070 0.000 1.185 326 Q HN 0.371 nan 8.270 nan 0.000 0.408 327 V N 3.662 123.532 119.914 -0.074 0.000 2.270 327 V HA 0.114 4.234 4.120 -0.000 0.000 0.263 327 V C -0.031 176.038 176.094 -0.041 0.000 1.066 327 V CA -0.286 61.977 62.300 -0.062 0.000 0.857 327 V CB 0.643 32.448 31.823 -0.030 0.000 1.099 327 V HN 0.693 nan 8.190 nan 0.000 0.476 328 E N 4.131 124.298 120.200 -0.054 0.000 2.115 328 E HA 0.407 4.757 4.350 -0.000 0.000 0.282 328 E C -0.936 175.712 176.600 0.079 0.000 0.987 328 E CA -0.801 55.609 56.400 0.017 0.000 0.797 328 E CB 1.024 30.753 29.700 0.048 0.000 1.086 328 E HN 0.481 nan 8.360 nan 0.000 0.397 329 I N 4.808 125.404 120.570 0.044 0.000 2.472 329 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 329 I C -0.233 175.879 176.117 -0.008 0.000 1.016 329 I CA -0.215 61.104 61.300 0.032 0.000 1.348 329 I CB 1.003 39.003 38.000 0.000 0.000 1.417 329 I HN 0.488 nan 8.210 nan 0.000 0.521 330 L N 7.781 128.969 121.223 -0.058 0.000 2.441 330 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 330 L C -2.394 174.316 176.870 -0.265 0.000 0.973 330 L CA -1.552 53.192 54.840 -0.161 0.000 0.842 330 L CB 2.251 44.141 42.059 -0.282 0.000 1.239 330 L HN 0.386 nan 8.230 nan 0.000 0.406 331 P HA 0.064 nan 4.420 nan 0.000 0.276 331 P C -1.139 175.874 177.300 -0.477 0.000 1.261 331 P CA -0.558 62.334 63.100 -0.345 0.000 0.800 331 P CB 0.678 32.250 31.700 -0.214 0.000 1.066 332 Q N -0.099 119.327 119.800 -0.623 0.000 2.337 332 Q HA 0.307 4.647 4.340 -0.000 0.000 0.270 332 Q C 1.112 177.029 176.000 -0.139 0.000 1.002 332 Q CA 1.051 56.540 55.803 -0.523 0.000 0.888 332 Q CB -0.388 28.010 28.738 -0.567 0.000 1.222 332 Q HN 0.817 nan 8.270 nan 0.000 0.400 333 G N 3.972 112.809 108.800 0.061 0.000 2.363 333 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.238 333 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.238 333 G C 0.601 175.498 174.900 -0.006 0.000 1.062 333 G CA 0.310 45.452 45.100 0.069 0.000 0.629 333 G HN 0.667 nan 8.290 nan 0.000 0.514 334 R N 1.360 121.819 120.500 -0.069 0.000 2.978 334 R HA 0.335 4.675 4.340 -0.000 0.000 0.298 334 R C -0.370 175.856 176.300 -0.123 0.000 1.296 334 R CA -0.142 55.904 56.100 -0.090 0.000 1.181 334 R CB 0.178 30.421 30.300 -0.095 0.000 1.348 334 R HN 0.465 nan 8.270 nan 0.000 0.585 335 E N 1.006 121.122 120.200 -0.140 0.000 2.338 335 E HA 0.010 4.360 4.350 -0.000 0.000 0.272 335 E C 0.156 176.644 176.600 -0.188 0.000 1.029 335 E CA -0.112 56.156 56.400 -0.220 0.000 0.872 335 E CB 0.946 30.472 29.700 -0.290 0.000 1.015 335 E HN 0.125 nan 8.360 nan 0.000 0.417 336 S N 3.342 118.969 115.700 -0.122 0.000 2.585 336 S HA 0.140 4.610 4.470 -0.000 0.000 0.273 336 S C -1.613 172.955 174.600 -0.055 0.000 1.339 336 S CA -1.121 57.054 58.200 -0.042 0.000 1.028 336 S CB 0.825 64.056 63.200 0.052 0.000 0.906 336 S HN 0.267 nan 8.310 nan 0.000 0.528 337 P HA -0.078 nan 4.420 nan 0.000 0.216 337 P C 1.657 178.932 177.300 -0.042 0.000 1.153 337 P CA 0.561 63.615 63.100 -0.077 0.000 0.848 337 P CB -0.173 31.497 31.700 -0.049 0.000 0.787 338 I N -0.615 119.958 120.570 0.006 0.000 2.163 338 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 338 I C 2.230 178.305 176.117 -0.070 0.000 1.085 338 I CA 1.330 62.636 61.300 0.011 0.000 1.347 338 I CB -1.172 36.887 38.000 0.099 0.000 1.044 338 I HN -0.219 nan 8.210 nan 0.000 0.408 339 F N 2.314 122.085 119.950 -0.298 0.000 2.184 339 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 339 F C 1.442 177.198 175.800 -0.073 0.000 1.076 339 F CA 1.416 59.142 58.000 -0.457 0.000 1.295 339 F CB -0.628 38.161 39.000 -0.352 0.000 1.026 339 F HN 0.015 nan 8.300 nan 0.000 0.494 340 K N 2.155 122.509 120.400 -0.077 0.000 2.081 340 K HA -0.012 4.308 4.320 -0.000 0.000 0.230 340 K C 0.242 176.918 176.600 0.127 0.000 1.199 340 K CA 0.142 56.463 56.287 0.057 0.000 1.130 340 K CB -0.449 31.962 32.500 -0.149 0.000 1.386 340 K HN 0.535 nan 8.250 nan 0.000 0.280 341 Q N 1.227 121.062 119.800 0.059 0.000 2.217 341 Q HA 0.140 4.480 4.340 -0.000 0.000 0.226 341 Q C -0.641 175.160 176.000 -0.331 0.000 0.875 341 Q CA -0.067 55.599 55.803 -0.229 0.000 0.974 341 Q CB 0.130 28.568 28.738 -0.499 0.000 1.079 341 Q HN 0.302 nan 8.270 nan 0.000 0.463 342 F N -0.620 119.315 119.950 -0.025 0.000 2.497 342 F HA 0.269 4.796 4.527 -0.000 0.000 0.331 342 F C 0.802 176.699 175.800 0.162 0.000 1.060 342 F CA -1.673 56.379 58.000 0.086 0.000 0.989 342 F CB 0.293 39.380 39.000 0.145 0.000 1.245 342 F HN -0.023 nan 8.300 nan 0.000 0.486 343 F N 1.772 121.822 119.950 0.167 0.000 2.708 343 F HA -0.167 4.360 4.527 -0.000 0.000 0.259 343 F C 1.584 177.449 175.800 0.109 0.000 1.089 343 F CA -0.089 57.960 58.000 0.082 0.000 1.227 343 F CB 0.203 39.237 39.000 0.057 0.000 1.121 343 F HN 0.498 nan 8.300 nan 0.000 0.592 344 K N 0.381 120.545 120.400 -0.394 0.000 1.992 344 K HA -0.112 4.208 4.320 -0.000 0.000 0.227 344 K C 1.754 178.330 176.600 -0.040 0.000 1.016 344 K CA 1.851 57.966 56.287 -0.286 0.000 1.059 344 K CB -1.461 30.735 32.500 -0.507 0.000 0.752 344 K HN 0.644 nan 8.250 nan 0.000 0.449 345 D N 0.801 121.133 120.400 -0.113 0.000 2.434 345 D HA -0.194 4.446 4.640 -0.000 0.000 0.215 345 D C -0.077 176.341 176.300 0.196 0.000 0.981 345 D CA 0.882 54.885 54.000 0.004 0.000 0.995 345 D CB -0.916 39.855 40.800 -0.048 0.000 0.854 345 D HN 0.277 nan 8.370 nan 0.000 0.490 346 W N 1.666 122.949 121.300 -0.029 0.000 2.666 346 W HA 0.452 5.112 4.660 -0.000 0.000 0.365 346 W C 0.985 177.494 176.519 -0.017 0.000 1.224 346 W CA -0.273 57.057 57.345 -0.025 0.000 1.515 346 W CB -1.163 28.281 29.460 -0.026 0.000 1.562 346 W HN 0.513 nan 8.180 nan 0.000 0.455 347 K N 0.000 120.672 120.400 0.453 0.000 2.780 347 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 347 K CA 0.000 56.363 56.287 0.126 0.000 0.838 347 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543